REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1mpx_1_D DATA FIRST_RESID 24 DATA SEQUENCE TSPXTPDITG KPFVAADASN DYIKREVXIP XRDGVKLHTV IVLPKGAKNA DATA SEQUENCE PIVLTRTPYD ASGRTERLAS PHXKDLLSAG DDVFVEGGYI RVFQDVRGKY DATA SEQUENCE GSEGDYVXTR PLRGPLNPSE VDHATDAWDT IDWLVKNVSE SNGKVGXIGS DATA SEQUENCE SYEGFTVVXA LTNPHPALKV AVPESPXIDG WXGDDWFNYG AFRQVNFDYF DATA SEQUENCE TGQLSKRGKG AGIARQGHDD YSNFLQAGSA GDFAKAAGLE QLPWWHKLTE DATA SEQUENCE HAAYDAFWQE QALDKVXART PLKVPTXWLQ GLWDQEDXWG AIHSYAAXEP DATA SEQUENCE RDKRNTLNYL VXGPWRHSQV NYDGSALGAL NFEGDTARQF RHDVLRPFFD DATA SEQUENCE QYLVDGAPKA DTPPVFIYNT GENHWDRLKA WPRScDKGcA ATSKPLYLQA DATA SEQUENCE GGKLSFQPPV AGQAGFEEYV SDPAKPVPFV PRPVDFADRA XWTTWLVHDQ DATA SEQUENCE RFVDGRPDVL TFVTEPLTEP LQIAGAPDVH LQASTSGSDS DWVVKLIDVY DATA SEQUENCE PEEXASNPKX GGYELPVSLA IFRGRYRESF STPKPLTSNQ PLAFQFGLPT DATA SEQUENCE ANHTFQPGHR VXVQVQSSLF PLYDRNPQTY VPNIFFAKPG DYQKATQRVY DATA SEQUENCE VSPEQPSYIS LPVR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 24 T HA 0.000 nan 4.350 nan 0.000 0.228 24 T C 0.000 174.704 174.700 0.007 0.000 1.109 24 T CA 0.000 62.105 62.100 0.008 0.000 1.349 24 T CB 0.000 68.874 68.868 0.010 0.000 0.612 25 S N 3.599 119.303 115.700 0.006 0.000 2.560 25 S HA 0.401 4.871 4.470 0.000 0.000 0.284 25 S C -1.821 172.782 174.600 0.005 0.000 1.327 25 S CA -0.628 57.575 58.200 0.005 0.000 1.055 25 S CB 0.022 63.225 63.200 0.005 0.000 0.868 25 S HN 0.380 nan 8.310 nan 0.000 0.506 29 P HA 0.185 nan 4.420 nan 0.000 0.261 29 P C 0.406 177.710 177.300 0.007 0.000 1.183 29 P CA -0.012 63.092 63.100 0.006 0.000 0.761 29 P CB 0.543 32.247 31.700 0.007 0.000 0.785 30 D N 1.703 122.104 120.400 0.002 0.000 2.317 30 D HA -0.002 4.638 4.640 0.000 0.000 0.211 30 D C 0.621 176.920 176.300 -0.002 0.000 0.966 30 D CA 0.996 54.996 54.000 -0.000 0.000 0.876 30 D CB 0.315 41.110 40.800 -0.008 0.000 0.927 30 D HN 0.384 nan 8.370 nan 0.000 0.519 31 I N 1.563 122.133 120.570 -0.000 0.000 2.330 31 I HA -0.000 4.170 4.170 0.000 0.000 0.286 31 I C 1.670 177.797 176.117 0.016 0.000 1.025 31 I CA -0.222 61.080 61.300 0.003 0.000 1.197 31 I CB 1.799 39.796 38.000 -0.005 0.000 1.358 31 I HN -0.181 nan 8.210 nan 0.000 0.467 32 T N 1.101 115.673 114.554 0.030 0.000 2.995 32 T HA 0.044 4.394 4.350 0.000 0.000 0.269 32 T C 1.567 176.285 174.700 0.030 0.000 1.091 32 T CA 0.851 62.971 62.100 0.033 0.000 1.128 32 T CB 0.182 69.078 68.868 0.047 0.000 0.891 32 T HN 0.919 nan 8.240 nan 0.000 0.492 33 G N 1.937 110.757 108.800 0.033 0.000 2.284 33 G HA2 -0.275 3.685 3.960 0.000 0.000 0.230 33 G HA3 -0.275 3.685 3.960 0.000 0.000 0.230 33 G C 0.116 175.037 174.900 0.036 0.000 1.021 33 G CA 0.231 45.349 45.100 0.029 0.000 0.619 33 G HN 1.008 nan 8.290 nan 0.000 0.510 34 K N 1.928 122.355 120.400 0.044 0.000 2.154 34 K HA 0.593 4.913 4.320 0.000 0.000 0.264 34 K C -2.173 174.468 176.600 0.068 0.000 1.008 34 K CA -1.146 55.168 56.287 0.045 0.000 0.937 34 K CB 1.185 33.708 32.500 0.038 0.000 1.002 34 K HN 0.117 nan 8.250 nan 0.000 0.469 35 P HA -0.040 nan 4.420 nan 0.000 0.268 35 P C -1.079 176.289 177.300 0.112 0.000 1.204 35 P CA -0.066 63.083 63.100 0.082 0.000 0.768 35 P CB 0.157 31.886 31.700 0.048 0.000 0.842 36 F N 4.473 124.428 119.950 0.009 0.000 2.434 36 F HA 0.185 4.712 4.527 0.000 0.000 0.358 36 F C -0.177 175.629 175.800 0.010 0.000 1.136 36 F CA -0.596 57.409 58.000 0.008 0.000 1.157 36 F CB 0.413 39.417 39.000 0.008 0.000 1.167 36 F HN 0.012 nan 8.300 nan 0.000 0.539 37 V N 7.704 127.330 119.914 -0.479 0.000 2.405 37 V HA 0.375 4.495 4.120 0.000 0.000 0.264 37 V C 0.776 176.491 176.094 -0.631 0.000 1.048 37 V CA -0.455 61.610 62.300 -0.391 0.000 0.966 37 V CB -0.062 31.614 31.823 -0.245 0.000 1.015 37 V HN 0.950 nan 8.190 nan 0.000 0.477 38 A N 4.925 127.535 122.820 -0.350 0.000 2.445 38 A HA 0.661 4.981 4.320 0.000 0.000 0.242 38 A C 0.834 178.319 177.584 -0.165 0.000 1.075 38 A CA 0.187 52.098 52.037 -0.209 0.000 0.777 38 A CB 0.287 19.303 19.000 0.027 0.000 1.013 38 A HN 1.307 nan 8.150 nan 0.000 0.493 39 A N 1.372 124.124 122.820 -0.113 0.000 2.477 39 A HA 0.434 4.754 4.320 0.000 0.000 0.246 39 A C 0.404 177.941 177.584 -0.079 0.000 1.078 39 A CA 0.443 52.426 52.037 -0.090 0.000 0.770 39 A CB -0.021 18.946 19.000 -0.055 0.000 1.011 39 A HN 0.958 nan 8.150 nan 0.000 0.494 40 D N 0.721 121.063 120.400 -0.097 0.000 2.516 40 D HA 0.227 4.867 4.640 0.000 0.000 0.241 40 D C 1.062 177.275 176.300 -0.144 0.000 1.246 40 D CA 0.481 54.402 54.000 -0.132 0.000 0.808 40 D CB -0.449 40.274 40.800 -0.128 0.000 1.147 40 D HN 0.434 nan 8.370 nan 0.000 0.527 41 A N 1.231 123.989 122.820 -0.103 0.000 1.908 41 A HA -0.147 4.173 4.320 0.000 0.000 0.218 41 A C 2.184 179.713 177.584 -0.093 0.000 1.181 41 A CA 2.219 54.204 52.037 -0.087 0.000 0.627 41 A CB -0.780 18.183 19.000 -0.060 0.000 0.818 41 A HN 0.383 nan 8.150 nan 0.000 0.445 42 S N -0.217 115.427 115.700 -0.094 0.000 2.603 42 S HA 0.029 4.499 4.470 0.000 0.000 0.220 42 S C 0.399 174.921 174.600 -0.130 0.000 0.967 42 S CA -0.282 57.868 58.200 -0.084 0.000 0.920 42 S CB -0.574 62.589 63.200 -0.062 0.000 0.773 42 S HN 0.440 nan 8.310 nan 0.000 0.529 43 N N 3.806 122.372 118.700 -0.223 0.000 2.454 43 N HA 0.108 4.848 4.740 0.000 0.000 0.254 43 N C 0.096 175.443 175.510 -0.272 0.000 1.228 43 N CA 0.380 53.194 53.050 -0.394 0.000 0.900 43 N CB 0.685 38.672 38.487 -0.833 0.000 1.089 43 N HN 0.549 nan 8.380 nan 0.000 0.449 44 D N -0.491 119.834 120.400 -0.126 0.000 2.388 44 D HA 0.022 4.662 4.640 0.000 0.000 0.221 44 D C -0.316 176.050 176.300 0.109 0.000 1.133 44 D CA -0.113 53.906 54.000 0.031 0.000 0.831 44 D CB -0.491 40.391 40.800 0.138 0.000 0.962 44 D HN 0.578 nan 8.370 nan 0.000 0.502 45 Y N -2.222 118.096 120.300 0.029 0.000 2.677 45 Y HA 0.674 5.224 4.550 0.000 0.000 0.334 45 Y C -1.363 174.552 175.900 0.025 0.000 1.154 45 Y CA -1.825 56.295 58.100 0.034 0.000 1.070 45 Y CB 1.203 39.690 38.460 0.044 0.000 1.294 45 Y HN -0.262 nan 8.280 nan 0.000 0.475 46 I N 2.219 122.925 120.570 0.227 0.000 2.466 46 I HA 0.373 4.544 4.170 0.000 0.000 0.289 46 I C -1.006 175.260 176.117 0.249 0.000 1.026 46 I CA -0.845 60.537 61.300 0.137 0.000 1.078 46 I CB 1.927 39.968 38.000 0.069 0.000 1.249 46 I HN 0.736 nan 8.210 nan 0.000 0.429 47 K N 7.019 127.561 120.400 0.237 0.000 2.307 47 K HA 0.552 4.872 4.320 0.000 0.000 0.263 47 K C -0.789 175.886 176.600 0.124 0.000 0.973 47 K CA -0.586 55.818 56.287 0.195 0.000 0.846 47 K CB 1.350 33.985 32.500 0.224 0.000 1.100 47 K HN 0.571 nan 8.250 nan 0.000 0.438 48 R N 3.172 123.735 120.500 0.105 0.000 2.599 48 R HA 0.266 4.606 4.340 0.000 0.000 0.295 48 R C -0.900 175.447 176.300 0.078 0.000 0.963 48 R CA -0.792 55.364 56.100 0.093 0.000 0.883 48 R CB 2.109 32.469 30.300 0.101 0.000 1.171 48 R HN 0.648 nan 8.270 nan 0.000 0.450 49 E N 2.142 122.392 120.200 0.084 0.000 2.183 49 E HA 0.439 4.789 4.350 0.000 0.000 0.271 49 E C -0.437 176.205 176.600 0.070 0.000 0.919 49 E CA -0.794 55.655 56.400 0.081 0.000 0.781 49 E CB 2.229 32.044 29.700 0.191 0.000 1.140 49 E HN 0.364 nan 8.360 nan 0.000 0.402 56 D N -0.211 120.205 120.400 0.027 0.000 2.325 56 D HA 0.195 4.835 4.640 0.000 0.000 0.225 56 D C 1.073 177.387 176.300 0.023 0.000 1.096 56 D CA 0.920 54.932 54.000 0.020 0.000 0.844 56 D CB 0.803 41.610 40.800 0.013 0.000 0.925 56 D HN 0.526 nan 8.370 nan 0.000 0.513 57 G N -0.297 108.521 108.800 0.029 0.000 2.253 57 G HA2 -0.287 3.673 3.960 0.000 0.000 0.251 57 G HA3 -0.287 3.673 3.960 0.000 0.000 0.251 57 G C 0.260 175.174 174.900 0.022 0.000 0.998 57 G CA 0.139 45.255 45.100 0.027 0.000 0.621 57 G HN 0.384 nan 8.290 nan 0.000 0.524 58 V N 2.358 122.285 119.914 0.021 0.000 2.485 58 V HA 0.288 4.408 4.120 0.000 0.000 0.287 58 V C 0.838 176.941 176.094 0.015 0.000 1.022 58 V CA 0.445 62.757 62.300 0.020 0.000 1.067 58 V CB 1.050 32.888 31.823 0.024 0.000 0.967 58 V HN 0.359 nan 8.190 nan 0.000 0.479 59 K N 6.011 126.417 120.400 0.009 0.000 2.172 59 K HA 0.603 4.923 4.320 0.000 0.000 0.276 59 K C -0.867 175.738 176.600 0.008 0.000 1.013 59 K CA -0.409 55.873 56.287 -0.009 0.000 0.913 59 K CB 1.237 33.728 32.500 -0.015 0.000 1.055 59 K HN 0.506 nan 8.250 nan 0.000 0.461 60 L N 2.862 124.079 121.223 -0.010 0.000 2.313 60 L HA 0.257 4.597 4.340 0.000 0.000 0.283 60 L C 0.334 177.224 176.870 0.033 0.000 1.013 60 L CA -0.850 54.008 54.840 0.030 0.000 0.816 60 L CB 1.176 43.252 42.059 0.027 0.000 1.236 60 L HN 0.663 nan 8.230 nan 0.000 0.419 61 H N 3.201 122.264 119.070 -0.013 0.000 3.046 61 H HA 0.124 4.680 4.556 0.000 0.000 0.303 61 H C -1.107 174.214 175.328 -0.010 0.000 1.002 61 H CA 0.111 56.151 56.048 -0.014 0.000 1.460 61 H CB 0.622 30.398 29.762 0.022 0.000 1.493 61 H HN 0.547 nan 8.280 nan 0.000 0.559 62 T N 5.968 120.311 114.554 -0.352 0.000 2.841 62 T HA 0.254 4.604 4.350 0.000 0.000 0.285 62 T C -0.502 174.008 174.700 -0.317 0.000 0.991 62 T CA -0.719 61.202 62.100 -0.300 0.000 0.966 62 T CB 1.664 70.409 68.868 -0.205 0.000 0.962 62 T HN 0.346 nan 8.240 nan 0.000 0.438 63 V N 4.754 124.530 119.914 -0.230 0.000 2.370 63 V HA 0.515 4.636 4.120 0.000 0.000 0.283 63 V C -0.267 175.833 176.094 0.009 0.000 1.023 63 V CA -0.739 61.498 62.300 -0.106 0.000 0.857 63 V CB 1.070 32.846 31.823 -0.079 0.000 0.985 63 V HN 0.791 nan 8.190 nan 0.000 0.443 64 I N 5.262 125.855 120.570 0.039 0.000 2.389 64 I HA 0.467 4.637 4.170 0.000 0.000 0.288 64 I C -0.612 175.558 176.117 0.089 0.000 0.999 64 I CA -0.747 60.596 61.300 0.071 0.000 1.129 64 I CB 2.008 40.063 38.000 0.092 0.000 1.288 64 I HN 0.265 nan 8.210 nan 0.000 0.444 65 V N 7.556 127.524 119.914 0.090 0.000 2.334 65 V HA 0.422 4.542 4.120 0.000 0.000 0.281 65 V C -0.248 175.913 176.094 0.112 0.000 1.016 65 V CA -0.488 61.871 62.300 0.099 0.000 0.832 65 V CB 1.210 33.057 31.823 0.039 0.000 0.999 65 V HN 0.422 nan 8.190 nan 0.000 0.439 66 L N 7.598 128.903 121.223 0.137 0.000 2.329 66 L HA 0.631 4.971 4.340 0.000 0.000 0.279 66 L C -2.450 174.509 176.870 0.148 0.000 1.014 66 L CA -1.768 53.143 54.840 0.119 0.000 0.814 66 L CB 1.455 43.567 42.059 0.089 0.000 1.257 66 L HN 0.359 nan 8.230 nan 0.000 0.424 67 P HA 0.111 nan 4.420 nan 0.000 0.271 67 P C -0.790 176.565 177.300 0.092 0.000 1.218 67 P CA -0.442 62.737 63.100 0.131 0.000 0.780 67 P CB 0.447 32.209 31.700 0.102 0.000 0.901 68 K N 1.563 122.012 120.400 0.081 0.000 2.448 68 K HA 0.271 4.591 4.320 0.000 0.000 0.278 68 K C 1.165 177.783 176.600 0.030 0.000 1.009 68 K CA 0.928 57.239 56.287 0.040 0.000 0.995 68 K CB -0.311 32.199 32.500 0.016 0.000 0.917 68 K HN 0.847 nan 8.250 nan 0.000 0.481 69 G N 1.308 110.119 108.800 0.017 0.000 2.147 69 G HA2 -0.291 3.669 3.960 0.000 0.000 0.244 69 G HA3 -0.291 3.669 3.960 0.000 0.000 0.244 69 G C 0.125 175.029 174.900 0.006 0.000 1.005 69 G CA 0.088 45.194 45.100 0.009 0.000 0.713 69 G HN 0.813 nan 8.290 nan 0.000 0.515 70 A N -0.139 122.688 122.820 0.012 0.000 2.488 70 A HA 0.635 4.955 4.320 0.000 0.000 0.249 70 A C 0.480 178.057 177.584 -0.012 0.000 1.083 70 A CA 1.192 53.231 52.037 0.003 0.000 0.768 70 A CB 0.458 19.467 19.000 0.015 0.000 1.017 70 A HN 0.999 nan 8.150 nan 0.000 0.496 71 K N 2.295 122.679 120.400 -0.026 0.000 2.553 71 K HA 0.373 4.693 4.320 0.000 0.000 0.250 71 K C -0.285 176.285 176.600 -0.049 0.000 0.953 71 K CA -0.441 55.826 56.287 -0.034 0.000 0.800 71 K CB 0.674 33.157 32.500 -0.029 0.000 1.243 71 K HN 0.775 nan 8.250 nan 0.000 0.435 72 N N 1.037 119.704 118.700 -0.054 0.000 2.721 72 N HA -0.253 4.487 4.740 0.000 0.000 0.249 72 N C -1.273 174.182 175.510 -0.091 0.000 1.072 72 N CA 0.839 53.848 53.050 -0.068 0.000 0.710 72 N CB -0.505 37.944 38.487 -0.064 0.000 0.993 72 N HN 0.597 nan 8.380 nan 0.000 0.547 73 A N 0.361 123.127 122.820 -0.089 0.000 2.309 73 A HA 0.602 4.922 4.320 0.000 0.000 0.298 73 A C -1.991 175.518 177.584 -0.126 0.000 1.165 73 A CA -1.227 50.735 52.037 -0.126 0.000 0.821 73 A CB 0.772 19.720 19.000 -0.087 0.000 1.102 73 A HN 0.068 nan 8.150 nan 0.000 0.500 74 P HA 0.376 nan 4.420 nan 0.000 0.274 74 P C -0.742 176.566 177.300 0.013 0.000 1.246 74 P CA -0.001 63.031 63.100 -0.113 0.000 0.795 74 P CB 0.772 32.374 31.700 -0.162 0.000 1.006 75 I N 0.552 121.136 120.570 0.023 0.000 2.441 75 I HA 0.283 4.454 4.170 0.000 0.000 0.295 75 I C -0.258 175.849 176.117 -0.017 0.000 0.994 75 I CA -1.088 60.223 61.300 0.018 0.000 1.144 75 I CB 2.079 40.058 38.000 -0.035 0.000 1.314 75 I HN -0.036 nan 8.210 nan 0.000 0.445 76 V N 6.786 126.645 119.914 -0.092 0.000 2.357 76 V HA 0.382 4.502 4.120 0.000 0.000 0.284 76 V C -0.405 175.528 176.094 -0.268 0.000 1.018 76 V CA -0.591 61.554 62.300 -0.258 0.000 0.841 76 V CB 1.601 33.004 31.823 -0.700 0.000 0.991 76 V HN 0.403 nan 8.190 nan 0.000 0.437 77 L N 5.101 126.187 121.223 -0.229 0.000 2.334 77 L HA 0.882 5.222 4.340 0.000 0.000 0.276 77 L C -0.098 176.599 176.870 -0.289 0.000 1.014 77 L CA 0.599 55.295 54.840 -0.240 0.000 0.815 77 L CB 2.338 44.308 42.059 -0.147 0.000 1.268 77 L HN 0.663 nan 8.230 nan 0.000 0.428 78 T N 4.536 118.845 114.554 -0.408 0.000 2.921 78 T HA 0.550 4.900 4.350 0.000 0.000 0.297 78 T C -0.856 173.742 174.700 -0.170 0.000 1.013 78 T CA -0.616 61.264 62.100 -0.367 0.000 0.990 78 T CB 1.278 69.699 68.868 -0.744 0.000 1.023 78 T HN 0.554 nan 8.240 nan 0.000 0.447 79 R N 1.665 122.164 120.500 -0.002 0.000 2.295 79 R HA 0.739 5.079 4.340 0.000 0.000 0.324 79 R C -0.405 175.999 176.300 0.173 0.000 0.968 79 R CA -0.795 55.366 56.100 0.101 0.000 0.837 79 R CB 1.797 32.176 30.300 0.131 0.000 1.133 79 R HN 0.521 nan 8.270 nan 0.000 0.450 80 T N 2.141 116.797 114.554 0.170 0.000 2.909 80 T HA 0.430 4.780 4.350 0.000 0.000 0.299 80 T C -2.404 172.249 174.700 -0.078 0.000 1.073 80 T CA -2.035 60.122 62.100 0.095 0.000 0.999 80 T CB 1.899 70.905 68.868 0.230 0.000 1.098 80 T HN 0.359 nan 8.240 nan 0.000 0.477 81 P HA 0.269 nan 4.420 nan 0.000 0.263 81 P C -0.614 176.441 177.300 -0.408 0.000 1.448 81 P CA -0.110 62.676 63.100 -0.523 0.000 0.983 81 P CB -0.190 30.904 31.700 -1.011 0.000 1.481 82 Y N 0.061 120.358 120.300 -0.005 0.000 2.736 82 Y HA 0.372 4.922 4.550 0.000 0.000 0.293 82 Y C 0.209 175.894 175.900 -0.357 0.000 1.062 82 Y CA -1.545 56.514 58.100 -0.068 0.000 1.247 82 Y CB -0.629 37.838 38.460 0.013 0.000 1.200 82 Y HN -0.056 nan 8.280 nan 0.000 0.552 83 D N 0.338 120.372 120.400 -0.609 0.000 4.693 83 D HA -0.166 4.474 4.640 0.000 0.000 0.242 83 D C 0.957 177.071 176.300 -0.310 0.000 1.084 83 D CA 0.577 54.060 54.000 -0.862 0.000 1.227 83 D CB -0.285 39.835 40.800 -1.134 0.000 0.779 83 D HN 0.456 nan 8.370 nan 0.000 0.380 84 A N 2.697 125.442 122.820 -0.125 0.000 1.940 84 A HA -0.146 4.174 4.320 0.000 0.000 0.219 84 A C 2.376 179.888 177.584 -0.120 0.000 1.176 84 A CA 2.145 54.148 52.037 -0.057 0.000 0.631 84 A CB -0.196 18.813 19.000 0.015 0.000 0.814 84 A HN 0.537 nan 8.150 nan 0.000 0.446 85 S N -0.603 115.073 115.700 -0.041 0.000 2.368 85 S HA -0.040 4.430 4.470 0.000 0.000 0.224 85 S C 2.046 176.584 174.600 -0.102 0.000 1.029 85 S CA 1.093 59.284 58.200 -0.015 0.000 0.988 85 S CB -0.537 62.713 63.200 0.082 0.000 0.838 85 S HN 0.769 nan 8.310 nan 0.000 0.462 86 G N 1.692 110.399 108.800 -0.155 0.000 2.408 86 G HA2 -0.144 3.816 3.960 0.000 0.000 0.217 86 G HA3 -0.144 3.816 3.960 0.000 0.000 0.217 86 G C 1.471 176.244 174.900 -0.211 0.000 1.150 86 G CA 0.174 45.180 45.100 -0.157 0.000 0.776 86 G HN 0.283 nan 8.290 nan 0.000 0.542 87 R N 0.550 120.850 120.500 -0.333 0.000 2.189 87 R HA -0.031 4.309 4.340 0.000 0.000 0.218 87 R C 2.116 178.037 176.300 -0.633 0.000 1.074 87 R CA 1.466 57.231 56.100 -0.559 0.000 0.991 87 R CB -0.716 29.013 30.300 -0.952 0.000 0.883 87 R HN 0.515 nan 8.270 nan 0.000 0.457 88 T N -2.446 111.846 114.554 -0.437 0.000 3.223 88 T HA 0.217 4.567 4.350 0.000 0.000 0.259 88 T C 0.390 174.987 174.700 -0.172 0.000 1.015 88 T CA -0.288 61.648 62.100 -0.274 0.000 0.908 88 T CB 0.174 68.949 68.868 -0.155 0.000 1.054 88 T HN 0.090 nan 8.240 nan 0.000 0.567 89 E N 0.922 121.030 120.200 -0.153 0.000 3.544 89 E HA 0.207 4.557 4.350 0.000 0.000 0.264 89 E C 1.302 177.860 176.600 -0.070 0.000 1.225 89 E CA -0.394 55.952 56.400 -0.091 0.000 1.045 89 E CB 0.374 30.043 29.700 -0.052 0.000 1.338 89 E HN 0.090 nan 8.360 nan 0.000 0.395 90 R N 1.526 121.984 120.500 -0.070 0.000 2.096 90 R HA -0.017 4.323 4.340 0.000 0.000 0.235 90 R C -0.002 176.293 176.300 -0.008 0.000 1.127 90 R CA 1.049 57.129 56.100 -0.033 0.000 0.968 90 R CB 0.103 30.389 30.300 -0.025 0.000 0.861 90 R HN 0.372 nan 8.270 nan 0.000 0.440 91 L N -0.477 120.741 121.223 -0.008 0.000 2.526 91 L HA 0.431 4.771 4.340 0.000 0.000 0.263 91 L C -1.497 175.384 176.870 0.017 0.000 0.943 91 L CA -0.426 54.422 54.840 0.014 0.000 0.859 91 L CB 1.899 43.977 42.059 0.031 0.000 1.313 91 L HN 0.076 nan 8.230 nan 0.000 0.406 92 A N 3.238 126.076 122.820 0.030 0.000 2.473 92 A HA 0.585 4.905 4.320 0.000 0.000 0.282 92 A C 0.040 177.656 177.584 0.053 0.000 1.163 92 A CA 0.742 52.807 52.037 0.046 0.000 0.827 92 A CB -0.279 18.752 19.000 0.052 0.000 1.098 92 A HN 0.817 nan 8.150 nan 0.000 0.515 93 S N 3.033 118.774 115.700 0.068 0.000 2.547 93 S HA 0.691 5.161 4.470 0.000 0.000 0.270 93 S C -2.491 172.160 174.600 0.084 0.000 1.150 93 S CA -0.771 57.456 58.200 0.045 0.000 0.850 93 S CB 1.735 64.978 63.200 0.070 0.000 1.118 93 S HN 0.373 nan 8.310 nan 0.000 0.461 94 P HA 0.133 nan 4.420 nan 0.000 0.241 94 P C -0.061 177.210 177.300 -0.047 0.000 1.191 94 P CA 0.569 63.587 63.100 -0.136 0.000 0.771 94 P CB -0.135 31.367 31.700 -0.330 0.000 0.929 98 D N 1.615 122.063 120.400 0.079 0.000 2.271 98 D HA 0.012 4.652 4.640 0.000 0.000 0.206 98 D C 1.860 178.173 176.300 0.022 0.000 0.967 98 D CA 0.632 54.673 54.000 0.068 0.000 0.867 98 D CB 0.338 41.219 40.800 0.135 0.000 0.960 98 D HN 0.121 nan 8.370 nan 0.000 0.509 99 L N 0.790 122.000 121.223 -0.021 0.000 2.027 99 L HA -0.007 4.333 4.340 0.000 0.000 0.206 99 L C 0.812 177.616 176.870 -0.110 0.000 1.074 99 L CA 1.195 55.971 54.840 -0.106 0.000 0.745 99 L CB -0.168 41.701 42.059 -0.317 0.000 0.898 99 L HN -0.129 nan 8.230 nan 0.000 0.433 100 L N -0.243 120.923 121.223 -0.095 0.000 2.439 100 L HA 0.260 4.600 4.340 0.000 0.000 0.259 100 L C 0.954 177.798 176.870 -0.042 0.000 1.129 100 L CA -0.329 54.472 54.840 -0.064 0.000 0.803 100 L CB 0.824 42.877 42.059 -0.010 0.000 1.161 100 L HN 0.265 nan 8.230 nan 0.000 0.462 101 S N 0.477 116.149 115.700 -0.046 0.000 2.580 101 S HA 0.098 4.568 4.470 0.000 0.000 0.266 101 S C 1.094 175.651 174.600 -0.071 0.000 1.354 101 S CA -0.060 58.104 58.200 -0.060 0.000 1.008 101 S CB 1.102 64.253 63.200 -0.081 0.000 0.898 101 S HN 0.702 nan 8.310 nan 0.000 0.555 102 A N 1.971 124.725 122.820 -0.110 0.000 1.940 102 A HA 0.102 4.422 4.320 0.000 0.000 0.219 102 A C 2.205 179.688 177.584 -0.168 0.000 1.176 102 A CA 1.672 53.639 52.037 -0.118 0.000 0.631 102 A CB -1.760 17.176 19.000 -0.106 0.000 0.814 102 A HN 1.219 nan 8.150 nan 0.000 0.446 103 G N -0.970 107.684 108.800 -0.242 0.000 2.509 103 G HA2 -0.099 3.861 3.960 0.000 0.000 0.218 103 G HA3 -0.099 3.861 3.960 0.000 0.000 0.218 103 G C 0.794 175.583 174.900 -0.186 0.000 1.124 103 G CA 0.970 45.931 45.100 -0.233 0.000 0.776 103 G HN 0.441 nan 8.290 nan 0.000 0.547 104 D N 0.880 121.234 120.400 -0.077 0.000 2.340 104 D HA 0.007 4.648 4.640 0.000 0.000 0.220 104 D C 1.979 178.230 176.300 -0.082 0.000 1.039 104 D CA 0.471 54.486 54.000 0.025 0.000 0.866 104 D CB 0.084 40.987 40.800 0.173 0.000 0.913 104 D HN 0.418 nan 8.370 nan 0.000 0.523 105 D N 0.656 120.972 120.400 -0.140 0.000 2.133 105 D HA -0.190 4.450 4.640 0.000 0.000 0.195 105 D C 2.045 178.258 176.300 -0.146 0.000 0.997 105 D CA 1.493 55.430 54.000 -0.106 0.000 0.840 105 D CB -0.844 39.904 40.800 -0.086 0.000 0.947 105 D HN 0.279 nan 8.370 nan 0.000 0.452 106 V N -2.388 117.326 119.914 -0.334 0.000 2.667 106 V HA -0.089 4.031 4.120 0.000 0.000 0.252 106 V C 2.300 178.224 176.094 -0.284 0.000 1.065 106 V CA 0.977 63.054 62.300 -0.372 0.000 1.083 106 V CB -1.174 30.302 31.823 -0.579 0.000 0.692 106 V HN -0.065 nan 8.190 nan 0.000 0.468 107 F N 0.678 120.545 119.950 -0.138 0.000 2.259 107 F HA 0.118 4.645 4.527 0.000 0.000 0.298 107 F C 2.389 178.253 175.800 0.107 0.000 1.088 107 F CA 0.843 58.777 58.000 -0.110 0.000 1.358 107 F CB -1.055 37.812 39.000 -0.221 0.000 1.040 107 F HN 0.020 nan 8.300 nan 0.000 0.505 108 V N -0.133 119.898 119.914 0.195 0.000 2.379 108 V HA -0.210 3.910 4.120 0.000 0.000 0.245 108 V C 2.096 178.272 176.094 0.135 0.000 1.044 108 V CA 1.677 64.071 62.300 0.157 0.000 1.036 108 V CB -0.577 31.303 31.823 0.095 0.000 0.664 108 V HN 0.254 nan 8.190 nan 0.000 0.453 109 E N 0.497 120.753 120.200 0.093 0.000 2.153 109 E HA -0.131 4.219 4.350 0.000 0.000 0.194 109 E C 2.145 178.808 176.600 0.104 0.000 0.988 109 E CA 1.167 57.612 56.400 0.075 0.000 0.811 109 E CB -0.348 29.375 29.700 0.039 0.000 0.746 109 E HN 0.627 nan 8.360 nan 0.000 0.466 110 G N -0.388 108.530 108.800 0.196 0.000 2.985 110 G HA2 0.134 4.094 3.960 0.000 0.000 0.209 110 G HA3 0.134 4.094 3.960 0.000 0.000 0.209 110 G C 1.007 175.996 174.900 0.149 0.000 1.165 110 G CA 0.173 45.426 45.100 0.254 0.000 0.776 110 G HN 0.376 nan 8.290 nan 0.000 0.541 111 G N -1.044 107.854 108.800 0.164 0.000 2.176 111 G HA2 -0.313 3.647 3.960 0.000 0.000 0.252 111 G HA3 -0.313 3.647 3.960 0.000 0.000 0.252 111 G C 0.139 175.066 174.900 0.045 0.000 1.024 111 G CA 0.116 45.259 45.100 0.072 0.000 0.755 111 G HN 0.418 nan 8.290 nan 0.000 0.507 112 Y N -0.759 119.591 120.300 0.083 0.000 2.314 112 Y HA 0.556 5.106 4.550 0.000 0.000 0.334 112 Y C 1.451 177.374 175.900 0.038 0.000 1.266 112 Y CA -0.512 57.623 58.100 0.058 0.000 1.391 112 Y CB 0.633 39.139 38.460 0.077 0.000 1.306 112 Y HN 0.154 nan 8.280 nan 0.000 0.558 113 I N 3.085 123.753 120.570 0.163 0.000 2.342 113 I HA 0.258 4.428 4.170 0.000 0.000 0.291 113 I C -0.168 175.996 176.117 0.078 0.000 1.010 113 I CA -0.509 60.851 61.300 0.100 0.000 1.308 113 I CB 0.898 38.931 38.000 0.055 0.000 1.400 113 I HN 0.386 nan 8.210 nan 0.000 0.488 114 R N 5.506 126.048 120.500 0.071 0.000 2.294 114 R HA 0.643 4.983 4.340 0.000 0.000 0.319 114 R C -1.520 174.805 176.300 0.042 0.000 0.984 114 R CA -0.414 55.703 56.100 0.029 0.000 0.861 114 R CB 1.204 31.563 30.300 0.099 0.000 1.104 114 R HN 0.403 nan 8.270 nan 0.000 0.451 115 V N 5.473 125.358 119.914 -0.048 0.000 2.588 115 V HA 0.536 4.656 4.120 0.000 0.000 0.304 115 V C -0.936 175.076 176.094 -0.136 0.000 1.042 115 V CA -0.666 61.618 62.300 -0.027 0.000 0.877 115 V CB 1.567 33.365 31.823 -0.042 0.000 0.996 115 V HN 0.599 nan 8.190 nan 0.000 0.425 116 F N 2.714 122.633 119.950 -0.052 0.000 2.520 116 F HA 0.623 5.150 4.527 0.000 0.000 0.322 116 F C 0.084 175.838 175.800 -0.076 0.000 1.103 116 F CA -0.276 57.696 58.000 -0.046 0.000 0.926 116 F CB 2.072 41.047 39.000 -0.043 0.000 1.154 116 F HN 0.422 nan 8.300 nan 0.000 0.453 117 Q N 2.950 122.814 119.800 0.107 0.000 2.337 117 Q HA 0.273 4.613 4.340 0.000 0.000 0.270 117 Q C -1.626 174.432 176.000 0.097 0.000 1.043 117 Q CA -0.976 54.853 55.803 0.043 0.000 0.794 117 Q CB 1.787 30.535 28.738 0.016 0.000 1.281 117 Q HN 0.500 nan 8.270 nan 0.000 0.446 118 D N 2.905 123.362 120.400 0.095 0.000 2.383 118 D HA 0.100 4.740 4.640 0.000 0.000 0.252 118 D C 0.396 176.790 176.300 0.158 0.000 1.166 118 D CA 0.133 54.221 54.000 0.147 0.000 0.879 118 D CB 1.076 42.007 40.800 0.218 0.000 1.164 118 D HN 0.444 nan 8.370 nan 0.000 0.462 119 V N 1.347 121.372 119.914 0.186 0.000 3.237 119 V HA 0.148 4.268 4.120 0.000 0.000 0.305 119 V C 0.892 177.127 176.094 0.235 0.000 1.096 119 V CA -0.833 61.626 62.300 0.266 0.000 1.130 119 V CB 0.507 32.593 31.823 0.439 0.000 1.048 119 V HN 0.518 nan 8.190 nan 0.000 0.484 120 R N 1.678 122.310 120.500 0.220 0.000 2.486 120 R HA 0.330 4.670 4.340 0.000 0.000 0.303 120 R C 1.218 177.662 176.300 0.240 0.000 0.958 120 R CA 1.137 57.334 56.100 0.162 0.000 1.077 120 R CB -0.510 29.835 30.300 0.075 0.000 0.921 120 R HN 1.824 nan 8.270 nan 0.000 0.406 121 G N 3.094 111.999 108.800 0.176 0.000 2.157 121 G HA2 -0.208 3.752 3.960 0.000 0.000 0.248 121 G HA3 -0.208 3.752 3.960 0.000 0.000 0.248 121 G C -0.449 174.491 174.900 0.066 0.000 0.979 121 G CA 0.065 45.272 45.100 0.179 0.000 0.650 121 G HN 0.514 nan 8.290 nan 0.000 0.529 122 K N -0.774 119.650 120.400 0.040 0.000 2.316 122 K HA 0.663 4.983 4.320 0.000 0.000 0.251 122 K C 0.845 177.494 176.600 0.082 0.000 0.934 122 K CA -0.838 55.406 56.287 -0.071 0.000 0.802 122 K CB 1.612 34.059 32.500 -0.088 0.000 1.171 122 K HN 0.157 nan 8.250 nan 0.000 0.426 123 Y N 0.298 120.559 120.300 -0.064 0.000 2.796 123 Y HA -0.455 4.095 4.550 0.000 0.000 0.472 123 Y C 1.817 177.697 175.900 -0.032 0.000 1.126 123 Y CA 2.233 60.314 58.100 -0.032 0.000 2.780 123 Y CB -1.497 36.964 38.460 0.002 0.000 1.152 123 Y HN 0.807 nan 8.280 nan 0.000 0.616 124 G N -0.232 108.673 108.800 0.174 0.000 2.712 124 G HA2 0.170 4.130 3.960 0.000 0.000 0.212 124 G HA3 0.170 4.130 3.960 0.000 0.000 0.212 124 G C 0.320 175.249 174.900 0.049 0.000 1.142 124 G CA 0.745 45.825 45.100 -0.034 0.000 0.789 124 G HN 0.316 nan 8.290 nan 0.000 0.535 125 S N 0.453 116.229 115.700 0.126 0.000 2.592 125 S HA 0.322 4.792 4.470 0.000 0.000 0.271 125 S C 0.229 174.867 174.600 0.063 0.000 1.326 125 S CA -0.417 57.848 58.200 0.108 0.000 1.024 125 S CB 1.459 64.736 63.200 0.128 0.000 0.921 125 S HN 0.464 nan 8.310 nan 0.000 0.527 126 E N 0.296 120.528 120.200 0.052 0.000 2.561 126 E HA 0.621 4.971 4.350 0.000 0.000 0.254 126 E C 0.548 177.178 176.600 0.050 0.000 1.213 126 E CA -0.459 55.964 56.400 0.038 0.000 0.995 126 E CB 0.518 30.234 29.700 0.027 0.000 1.233 126 E HN 0.838 nan 8.360 nan 0.000 0.556 127 G N 0.600 109.426 108.800 0.043 0.000 2.712 127 G HA2 -0.147 3.813 3.960 0.000 0.000 0.683 127 G HA3 -0.147 3.813 3.960 0.000 0.000 0.683 127 G C -1.339 173.601 174.900 0.066 0.000 1.320 127 G CA -0.739 44.391 45.100 0.049 0.000 0.847 127 G HN 0.463 nan 8.290 nan 0.000 0.553 128 D N -0.532 119.908 120.400 0.066 0.000 2.225 128 D HA 0.509 5.149 4.640 0.000 0.000 0.249 128 D C -0.304 176.076 176.300 0.132 0.000 1.052 128 D CA 0.068 54.120 54.000 0.086 0.000 0.909 128 D CB 1.401 42.234 40.800 0.055 0.000 1.186 128 D HN 0.472 nan 8.370 nan 0.000 0.431 129 Y N 1.616 121.936 120.300 0.032 0.000 2.328 129 Y HA 0.428 4.978 4.550 0.000 0.000 0.337 129 Y C -0.765 175.174 175.900 0.066 0.000 1.008 129 Y CA -0.273 57.856 58.100 0.048 0.000 1.129 129 Y CB 0.652 39.127 38.460 0.026 0.000 1.185 129 Y HN 0.092 nan 8.280 nan 0.000 0.476 133 R N 2.178 122.865 120.500 0.310 0.000 2.912 133 R HA 0.058 4.398 4.340 0.000 0.000 0.308 133 R C -2.271 174.216 176.300 0.311 0.000 0.787 133 R CA -0.303 55.929 56.100 0.219 0.000 1.117 133 R CB -0.008 30.324 30.300 0.053 0.000 0.893 133 R HN 0.261 nan 8.270 nan 0.000 0.401 134 P HA -0.007 nan 4.420 nan 0.000 0.272 134 P C -0.219 177.141 177.300 0.101 0.000 1.240 134 P CA -0.249 62.929 63.100 0.131 0.000 0.791 134 P CB 0.515 32.224 31.700 0.015 0.000 0.978 135 L N 1.119 122.391 121.223 0.082 0.000 2.473 135 L HA 0.136 4.476 4.340 0.000 0.000 0.268 135 L C 1.294 178.178 176.870 0.024 0.000 1.215 135 L CA -0.122 54.749 54.840 0.052 0.000 0.823 135 L CB -0.002 42.084 42.059 0.045 0.000 1.099 135 L HN 0.266 nan 8.230 nan 0.000 0.483 136 R N 1.169 121.677 120.500 0.012 0.000 2.458 136 R HA 0.330 4.670 4.340 0.000 0.000 0.303 136 R C 0.304 176.603 176.300 -0.003 0.000 1.013 136 R CA 0.735 56.835 56.100 -0.001 0.000 1.026 136 R CB 0.044 30.338 30.300 -0.011 0.000 0.948 136 R HN 0.862 nan 8.270 nan 0.000 0.417 137 G N 2.999 111.795 108.800 -0.007 0.000 2.441 137 G HA2 0.006 3.966 3.960 0.000 0.000 0.225 137 G HA3 0.006 3.966 3.960 0.000 0.000 0.225 137 G C -2.272 172.619 174.900 -0.014 0.000 1.200 137 G CA -0.746 44.348 45.100 -0.010 0.000 0.947 137 G HN 0.356 nan 8.290 nan 0.000 0.484 138 P HA 0.046 nan 4.420 nan 0.000 0.219 138 P C 1.633 178.920 177.300 -0.023 0.000 1.146 138 P CA 1.016 64.103 63.100 -0.022 0.000 0.808 138 P CB 0.135 31.818 31.700 -0.029 0.000 0.779 139 L N -2.134 119.069 121.223 -0.033 0.000 2.554 139 L HA 0.192 4.532 4.340 0.000 0.000 0.225 139 L C 0.815 177.680 176.870 -0.008 0.000 1.104 139 L CA 0.217 55.039 54.840 -0.029 0.000 0.866 139 L CB -0.347 41.662 42.059 -0.083 0.000 1.047 139 L HN -0.033 nan 8.230 nan 0.000 0.468 140 N N 0.366 119.062 118.700 -0.008 0.000 2.607 140 N HA 0.198 4.938 4.740 0.000 0.000 0.271 140 N C -2.219 173.288 175.510 -0.005 0.000 1.142 140 N CA -1.544 51.505 53.050 -0.002 0.000 0.810 140 N CB 1.568 40.056 38.487 0.003 0.000 1.306 140 N HN -0.224 nan 8.380 nan 0.000 0.536 141 P HA 0.042 nan 4.420 nan 0.000 0.249 141 P C 0.307 177.602 177.300 -0.008 0.000 1.229 141 P CA 0.174 63.270 63.100 -0.007 0.000 0.788 141 P CB 0.087 31.784 31.700 -0.005 0.000 1.072 142 S N 0.306 116.002 115.700 -0.007 0.000 2.626 142 S HA 0.032 4.502 4.470 0.000 0.000 0.257 142 S C 1.330 175.923 174.600 -0.013 0.000 1.288 142 S CA -0.320 57.875 58.200 -0.009 0.000 0.980 142 S CB 0.773 63.968 63.200 -0.008 0.000 0.975 142 S HN 0.159 nan 8.310 nan 0.000 0.577 143 E N -0.545 119.647 120.200 -0.014 0.000 2.442 143 E HA 0.094 4.444 4.350 0.000 0.000 0.195 143 E C 0.368 176.954 176.600 -0.022 0.000 1.030 143 E CA 0.278 56.666 56.400 -0.019 0.000 0.869 143 E CB 0.160 29.850 29.700 -0.016 0.000 0.857 143 E HN 0.619 nan 8.360 nan 0.000 0.505 144 V N -0.273 119.630 119.914 -0.018 0.000 3.001 144 V HA 0.633 4.753 4.120 0.000 0.000 0.314 144 V C -1.114 174.964 176.094 -0.028 0.000 1.099 144 V CA -0.557 61.732 62.300 -0.018 0.000 0.989 144 V CB 1.963 33.779 31.823 -0.012 0.000 1.040 144 V HN 0.260 nan 8.190 nan 0.000 0.434 145 D N -0.618 119.764 120.400 -0.029 0.000 2.946 145 D HA 0.326 4.966 4.640 0.000 0.000 0.337 145 D C 0.565 176.832 176.300 -0.055 0.000 1.332 145 D CA -0.400 53.569 54.000 -0.051 0.000 0.935 145 D CB 0.337 41.143 40.800 0.010 0.000 1.440 145 D HN 0.421 nan 8.370 nan 0.000 0.540 146 H N -0.753 118.360 119.070 0.073 0.000 2.462 146 H HA 0.183 4.739 4.556 0.000 0.000 0.292 146 H C 1.690 177.050 175.328 0.052 0.000 1.049 146 H CA 1.508 57.597 56.048 0.069 0.000 1.334 146 H CB 0.043 29.822 29.762 0.029 0.000 1.404 146 H HN 0.527 nan 8.280 nan 0.000 0.544 147 A N 0.786 123.694 122.820 0.146 0.000 1.873 147 A HA -0.153 4.167 4.320 0.000 0.000 0.215 147 A C 2.698 180.385 177.584 0.171 0.000 1.186 147 A CA 2.199 54.316 52.037 0.134 0.000 0.616 147 A CB -0.872 18.184 19.000 0.093 0.000 0.823 147 A HN 0.532 nan 8.150 nan 0.000 0.442 148 T N -2.628 111.992 114.554 0.111 0.000 2.904 148 T HA -0.116 4.235 4.350 0.000 0.000 0.267 148 T C 1.339 176.141 174.700 0.170 0.000 1.059 148 T CA 1.563 63.728 62.100 0.107 0.000 1.137 148 T CB -0.403 68.473 68.868 0.013 0.000 0.879 148 T HN 0.287 nan 8.240 nan 0.000 0.467 149 D N 1.849 122.329 120.400 0.134 0.000 2.144 149 D HA 0.127 4.767 4.640 0.000 0.000 0.200 149 D C 2.435 178.835 176.300 0.166 0.000 0.978 149 D CA 1.367 55.447 54.000 0.132 0.000 0.833 149 D CB -0.576 40.285 40.800 0.102 0.000 0.961 149 D HN 0.567 nan 8.370 nan 0.000 0.470 150 A N 0.570 123.502 122.820 0.185 0.000 1.930 150 A HA -0.148 4.172 4.320 0.000 0.000 0.217 150 A C 2.107 179.803 177.584 0.186 0.000 1.175 150 A CA 0.886 53.016 52.037 0.155 0.000 0.627 150 A CB -0.984 18.096 19.000 0.134 0.000 0.815 150 A HN 0.402 nan 8.150 nan 0.000 0.443 151 W N 1.513 122.867 121.300 0.089 0.000 2.354 151 W HA -0.154 4.506 4.660 0.000 0.000 0.315 151 W C 0.947 177.564 176.519 0.162 0.000 1.206 151 W CA 2.075 59.512 57.345 0.154 0.000 1.290 151 W CB -0.483 29.060 29.460 0.138 0.000 1.152 151 W HN 0.416 nan 8.180 nan 0.000 0.489 152 D N -0.301 120.386 120.400 0.478 0.000 2.178 152 D HA -0.140 4.500 4.640 0.000 0.000 0.201 152 D C 2.111 178.539 176.300 0.213 0.000 0.980 152 D CA 1.993 56.205 54.000 0.353 0.000 0.842 152 D CB -0.605 40.346 40.800 0.251 0.000 0.948 152 D HN 0.126 nan 8.370 nan 0.000 0.472 153 T N 0.973 115.610 114.554 0.138 0.000 2.770 153 T HA -0.006 4.344 4.350 0.000 0.000 0.263 153 T C 2.240 176.967 174.700 0.045 0.000 1.039 153 T CA 0.378 62.528 62.100 0.082 0.000 1.142 153 T CB -0.083 68.811 68.868 0.043 0.000 0.868 153 T HN 0.130 nan 8.240 nan 0.000 0.435 154 I N 1.112 121.626 120.570 -0.093 0.000 2.286 154 I HA -0.173 3.997 4.170 0.000 0.000 0.248 154 I C 2.401 178.247 176.117 -0.452 0.000 1.115 154 I CA 1.351 62.464 61.300 -0.312 0.000 1.392 154 I CB -0.320 37.377 38.000 -0.506 0.000 1.065 154 I HN 0.231 nan 8.210 nan 0.000 0.418 155 D N -0.043 120.119 120.400 -0.397 0.000 2.117 155 D HA -0.265 4.375 4.640 0.000 0.000 0.197 155 D C 1.978 178.285 176.300 0.012 0.000 0.987 155 D CA 1.238 55.144 54.000 -0.157 0.000 0.829 155 D CB -0.139 40.771 40.800 0.183 0.000 0.961 155 D HN 0.371 nan 8.370 nan 0.000 0.460 156 W N 0.468 121.730 121.300 -0.063 0.000 2.388 156 W HA -0.028 4.632 4.660 0.000 0.000 0.294 156 W C 1.786 178.272 176.519 -0.055 0.000 1.212 156 W CA 0.922 58.250 57.345 -0.029 0.000 1.271 156 W CB -0.129 29.331 29.460 -0.001 0.000 1.126 156 W HN -0.004 nan 8.180 nan 0.000 0.535 157 L N 0.212 121.586 121.223 0.251 0.000 2.017 157 L HA -0.224 4.116 4.340 0.000 0.000 0.208 157 L C 2.531 179.338 176.870 -0.105 0.000 1.073 157 L CA 1.620 56.537 54.840 0.128 0.000 0.745 157 L CB -1.393 40.724 42.059 0.097 0.000 0.894 157 L HN 0.049 nan 8.230 nan 0.000 0.432 158 V N -3.294 116.535 119.914 -0.142 0.000 2.809 158 V HA -0.155 3.965 4.120 0.000 0.000 0.256 158 V C 1.994 177.986 176.094 -0.169 0.000 1.080 158 V CA 1.359 63.569 62.300 -0.152 0.000 1.102 158 V CB -0.604 31.127 31.823 -0.154 0.000 0.705 158 V HN 0.392 nan 8.190 nan 0.000 0.475 159 K N 0.365 120.628 120.400 -0.227 0.000 2.352 159 K HA 0.205 4.525 4.320 0.000 0.000 0.194 159 K C 1.182 177.555 176.600 -0.378 0.000 1.038 159 K CA 1.043 57.179 56.287 -0.253 0.000 1.023 159 K CB 0.084 32.452 32.500 -0.220 0.000 0.840 159 K HN 0.566 nan 8.250 nan 0.000 0.519 160 N N -0.480 117.870 118.700 -0.583 0.000 2.210 160 N HA 0.034 4.774 4.740 0.000 0.000 0.203 160 N C -0.820 174.437 175.510 -0.420 0.000 1.175 160 N CA -0.037 52.591 53.050 -0.704 0.000 0.894 160 N CB 1.424 38.961 38.487 -1.585 0.000 1.041 160 N HN -0.202 nan 8.380 nan 0.000 0.506 161 V N 2.178 121.923 119.914 -0.281 0.000 2.270 161 V HA 0.096 4.216 4.120 0.000 0.000 0.263 161 V C 1.128 177.161 176.094 -0.101 0.000 1.066 161 V CA -0.188 62.040 62.300 -0.120 0.000 0.857 161 V CB 0.507 32.306 31.823 -0.040 0.000 1.099 161 V HN 0.307 nan 8.190 nan 0.000 0.476 162 S N 2.483 118.129 115.700 -0.090 0.000 2.442 162 S HA -0.164 4.306 4.470 0.000 0.000 0.236 162 S C 1.317 175.885 174.600 -0.053 0.000 1.007 162 S CA 1.017 59.174 58.200 -0.073 0.000 0.965 162 S CB -0.130 63.033 63.200 -0.062 0.000 0.773 162 S HN 0.722 nan 8.310 nan 0.000 0.504 163 E N 2.011 122.187 120.200 -0.039 0.000 2.482 163 E HA 0.101 4.451 4.350 0.000 0.000 0.196 163 E C 0.985 177.563 176.600 -0.038 0.000 1.047 163 E CA 0.505 56.888 56.400 -0.029 0.000 0.869 163 E CB 0.149 29.844 29.700 -0.009 0.000 0.836 163 E HN 0.750 nan 8.360 nan 0.000 0.520 164 S N 0.624 116.295 115.700 -0.049 0.000 2.687 164 S HA 0.192 4.662 4.470 0.000 0.000 0.283 164 S C 0.701 175.260 174.600 -0.068 0.000 1.170 164 S CA -0.769 57.396 58.200 -0.058 0.000 1.008 164 S CB 1.023 64.189 63.200 -0.057 0.000 1.026 164 S HN 0.141 nan 8.310 nan 0.000 0.541 165 N N -0.137 118.518 118.700 -0.076 0.000 2.270 165 N HA 0.203 4.943 4.740 0.000 0.000 0.198 165 N C 1.132 176.596 175.510 -0.076 0.000 1.117 165 N CA 0.366 53.370 53.050 -0.076 0.000 0.845 165 N CB -0.386 38.051 38.487 -0.082 0.000 0.980 165 N HN 1.387 nan 8.380 nan 0.000 0.486 166 G N -0.070 108.680 108.800 -0.083 0.000 2.148 166 G HA2 -0.298 3.662 3.960 0.000 0.000 0.254 166 G HA3 -0.298 3.662 3.960 0.000 0.000 0.254 166 G C -0.444 174.398 174.900 -0.096 0.000 0.981 166 G CA 0.263 45.310 45.100 -0.089 0.000 0.670 166 G HN 0.490 nan 8.290 nan 0.000 0.528 167 K N -0.152 120.190 120.400 -0.096 0.000 2.221 167 K HA 0.689 5.010 4.320 0.000 0.000 0.258 167 K C -0.499 176.030 176.600 -0.118 0.000 0.944 167 K CA -0.810 55.413 56.287 -0.106 0.000 0.823 167 K CB 2.961 35.403 32.500 -0.097 0.000 1.113 167 K HN 0.053 nan 8.250 nan 0.000 0.431 168 V N 1.303 121.127 119.914 -0.150 0.000 2.789 168 V HA 0.596 4.716 4.120 0.000 0.000 0.311 168 V C 0.189 176.145 176.094 -0.231 0.000 1.073 168 V CA -0.788 61.413 62.300 -0.165 0.000 0.921 168 V CB 2.013 33.733 31.823 -0.173 0.000 1.009 168 V HN 0.995 nan 8.190 nan 0.000 0.426 172 G N 2.447 111.284 108.800 0.063 0.000 2.376 172 G HA2 0.422 4.382 3.960 0.000 0.000 0.302 172 G HA3 0.422 4.382 3.960 0.000 0.000 0.302 172 G C -2.113 172.868 174.900 0.135 0.000 1.586 172 G CA -0.038 45.125 45.100 0.105 0.000 0.907 172 G HN 0.620 nan 8.290 nan 0.000 0.655 173 S N 0.044 115.840 115.700 0.159 0.000 2.537 173 S HA 0.833 5.303 4.470 0.000 0.000 0.301 173 S C 0.981 175.727 174.600 0.244 0.000 1.092 173 S CA 1.182 59.461 58.200 0.131 0.000 1.048 173 S CB 1.391 64.598 63.200 0.012 0.000 1.053 173 S HN 2.336 nan 8.310 nan 0.000 0.501 174 S N 2.213 118.076 115.700 0.271 0.000 4.116 174 S HA -0.312 4.158 4.470 0.000 0.000 0.623 174 S C 0.821 175.681 174.600 0.434 0.000 1.933 174 S CA 1.412 59.873 58.200 0.435 0.000 4.224 174 S CB -1.856 61.705 63.200 0.602 0.000 0.208 174 S HN 1.029 nan 8.310 nan 0.000 0.527 175 Y N 2.720 123.254 120.300 0.390 0.000 2.274 175 Y HA 0.016 4.566 4.550 0.000 0.000 0.290 175 Y C 2.418 178.520 175.900 0.337 0.000 1.145 175 Y CA 2.480 60.777 58.100 0.329 0.000 1.203 175 Y CB -0.327 38.297 38.460 0.274 0.000 0.984 175 Y HN 0.584 nan 8.280 nan 0.000 0.533 176 E N -1.416 119.105 120.200 0.535 0.000 2.274 176 E HA -0.099 4.251 4.350 0.000 0.000 0.194 176 E C 2.277 179.033 176.600 0.261 0.000 0.996 176 E CA 0.704 57.324 56.400 0.368 0.000 0.840 176 E CB -0.253 29.650 29.700 0.339 0.000 0.772 176 E HN 0.580 nan 8.360 nan 0.000 0.491 177 G N 0.826 109.793 108.800 0.279 0.000 2.453 177 G HA2 -0.206 3.754 3.960 0.000 0.000 0.215 177 G HA3 -0.206 3.754 3.960 0.000 0.000 0.215 177 G C 1.312 176.343 174.900 0.218 0.000 1.147 177 G CA -0.058 45.170 45.100 0.214 0.000 0.802 177 G HN 0.278 nan 8.290 nan 0.000 0.535 178 F N 3.099 123.110 119.950 0.101 0.000 2.171 178 F HA -0.154 4.373 4.527 0.000 0.000 0.300 178 F C 2.806 178.598 175.800 -0.013 0.000 1.090 178 F CA 2.299 60.313 58.000 0.024 0.000 1.293 178 F CB -0.431 38.486 39.000 -0.139 0.000 1.013 178 F HN 0.174 nan 8.300 nan 0.000 0.486 179 T N -2.090 112.418 114.554 -0.077 0.000 2.915 179 T HA -0.096 4.254 4.350 0.000 0.000 0.269 179 T C 1.941 176.572 174.700 -0.115 0.000 1.071 179 T CA 1.234 63.217 62.100 -0.195 0.000 1.132 179 T CB -1.128 67.762 68.868 0.037 0.000 0.878 179 T HN 0.190 nan 8.240 nan 0.000 0.479 180 V N 1.356 121.245 119.914 -0.043 0.000 2.358 180 V HA -0.019 4.101 4.120 0.000 0.000 0.246 180 V C 1.998 178.059 176.094 -0.055 0.000 1.047 180 V CA 0.636 62.914 62.300 -0.036 0.000 1.035 180 V CB -0.625 31.185 31.823 -0.021 0.000 0.658 180 V HN 0.384 nan 8.190 nan 0.000 0.452 184 L N 1.782 123.032 121.223 0.046 0.000 2.362 184 L HA -0.086 4.254 4.340 0.000 0.000 0.219 184 L C 2.759 179.686 176.870 0.095 0.000 1.134 184 L CA 1.851 56.731 54.840 0.065 0.000 0.807 184 L CB -0.424 41.676 42.059 0.067 0.000 0.927 184 L HN 0.729 nan 8.230 nan 0.000 0.447 185 T N -3.497 111.112 114.554 0.091 0.000 2.867 185 T HA -0.137 4.213 4.350 0.000 0.000 0.268 185 T C 0.975 175.732 174.700 0.094 0.000 1.057 185 T CA 1.039 63.193 62.100 0.090 0.000 1.136 185 T CB -0.128 68.783 68.868 0.071 0.000 0.874 185 T HN 0.221 nan 8.240 nan 0.000 0.466 186 N N 1.606 120.380 118.700 0.123 0.000 2.946 186 N HA 0.310 5.050 4.740 0.000 0.000 0.213 186 N C -3.309 172.383 175.510 0.303 0.000 1.440 186 N CA -1.460 51.691 53.050 0.167 0.000 0.745 186 N CB 1.409 39.956 38.487 0.101 0.000 1.471 186 N HN 0.137 nan 8.380 nan 0.000 0.569 187 P HA 0.149 nan 4.420 nan 0.000 0.284 187 P C -0.358 177.023 177.300 0.135 0.000 1.253 187 P CA -0.092 63.125 63.100 0.195 0.000 0.800 187 P CB 0.714 32.458 31.700 0.073 0.000 0.961 188 H N 5.058 123.975 119.070 -0.255 0.000 2.897 188 H HA 0.031 4.587 4.556 0.000 0.000 0.347 188 H C -1.183 173.867 175.328 -0.464 0.000 1.068 188 H CA -0.966 54.531 56.048 -0.918 0.000 1.426 188 H CB 0.697 29.915 29.762 -0.906 0.000 1.410 188 H HN 0.258 nan 8.280 nan 0.000 0.597 189 P HA -0.134 nan 4.420 nan 0.000 0.219 189 P C 0.925 178.199 177.300 -0.044 0.000 1.146 189 P CA 1.588 64.580 63.100 -0.179 0.000 0.808 189 P CB -0.019 31.552 31.700 -0.215 0.000 0.779 190 A N -0.635 122.259 122.820 0.124 0.000 2.119 190 A HA -0.028 4.292 4.320 0.000 0.000 0.217 190 A C 1.229 178.752 177.584 -0.101 0.000 1.153 190 A CA 0.151 52.181 52.037 -0.013 0.000 0.692 190 A CB -1.119 17.824 19.000 -0.096 0.000 0.799 190 A HN 0.196 nan 8.150 nan 0.000 0.458 191 L N 0.779 121.941 121.223 -0.101 0.000 2.515 191 L HA 0.187 4.527 4.340 0.000 0.000 0.281 191 L C 0.674 177.445 176.870 -0.164 0.000 1.131 191 L CA 0.171 54.926 54.840 -0.142 0.000 0.905 191 L CB 0.227 42.220 42.059 -0.109 0.000 1.246 191 L HN 0.023 nan 8.230 nan 0.000 0.463 192 K N 3.788 124.061 120.400 -0.213 0.000 2.356 192 K HA 0.309 4.629 4.320 0.000 0.000 0.195 192 K C -0.158 176.189 176.600 -0.422 0.000 1.037 192 K CA 0.298 56.433 56.287 -0.254 0.000 1.014 192 K CB 0.418 32.811 32.500 -0.178 0.000 0.815 192 K HN 0.395 nan 8.250 nan 0.000 0.507 193 V N -0.590 119.064 119.914 -0.433 0.000 3.167 193 V HA 0.685 4.805 4.120 0.000 0.000 0.293 193 V C -2.084 173.823 176.094 -0.312 0.000 1.379 193 V CA -0.765 61.234 62.300 -0.501 0.000 1.019 193 V CB 2.193 33.557 31.823 -0.765 0.000 1.115 193 V HN 0.148 nan 8.190 nan 0.000 0.442 194 A N 4.050 126.808 122.820 -0.103 0.000 2.486 194 A HA 0.876 5.196 4.320 0.000 0.000 0.300 194 A C -1.609 176.047 177.584 0.119 0.000 1.048 194 A CA -0.429 51.607 52.037 -0.001 0.000 0.696 194 A CB 2.319 21.263 19.000 -0.093 0.000 1.278 194 A HN 1.372 nan 8.150 nan 0.000 0.405 195 V N 3.306 123.305 119.914 0.143 0.000 2.454 195 V HA 0.317 4.437 4.120 0.000 0.000 0.267 195 V C -2.735 173.374 176.094 0.024 0.000 0.993 195 V CA -1.228 61.144 62.300 0.121 0.000 0.836 195 V CB 1.322 33.304 31.823 0.265 0.000 1.055 195 V HN 0.721 nan 8.190 nan 0.000 0.452 196 P HA 0.305 nan 4.420 nan 0.000 0.276 196 P C -0.328 177.037 177.300 0.108 0.000 1.264 196 P CA 0.103 63.193 63.100 -0.017 0.000 0.769 196 P CB 0.510 32.124 31.700 -0.144 0.000 0.840 197 E N 1.604 121.880 120.200 0.126 0.000 2.156 197 E HA 0.243 4.593 4.350 0.000 0.000 0.279 197 E C 0.012 176.707 176.600 0.158 0.000 0.965 197 E CA -0.733 55.738 56.400 0.118 0.000 0.789 197 E CB 0.584 30.314 29.700 0.050 0.000 1.098 197 E HN 0.241 nan 8.360 nan 0.000 0.397 198 S N 2.417 118.226 115.700 0.183 0.000 3.348 198 S HA -0.142 4.328 4.470 0.000 0.000 0.366 198 S C -1.968 172.812 174.600 0.299 0.000 0.953 198 S CA 0.258 58.602 58.200 0.239 0.000 1.255 198 S CB -1.532 61.785 63.200 0.195 0.000 0.906 198 S HN 0.506 nan 8.310 nan 0.000 0.495 202 D N 1.977 122.434 120.400 0.095 0.000 2.408 202 D HA 0.497 5.138 4.640 0.000 0.000 0.261 202 D C 1.078 177.288 176.300 -0.149 0.000 1.190 202 D CA 0.148 54.127 54.000 -0.035 0.000 0.910 202 D CB 1.445 42.061 40.800 -0.307 0.000 1.097 202 D HN 0.333 nan 8.370 nan 0.000 0.522 203 G N 2.210 111.023 108.800 0.022 0.000 2.586 203 G HA2 -0.150 3.810 3.960 0.000 0.000 0.215 203 G HA3 -0.150 3.810 3.960 0.000 0.000 0.215 203 G C 0.486 175.322 174.900 -0.106 0.000 1.128 203 G CA 0.091 45.127 45.100 -0.106 0.000 0.774 203 G HN 0.416 nan 8.290 nan 0.000 0.543 207 D N 0.298 120.543 120.400 -0.258 0.000 2.976 207 D HA 0.161 4.801 4.640 0.000 0.000 0.239 207 D C 1.025 177.134 176.300 -0.318 0.000 1.198 207 D CA -0.167 53.718 54.000 -0.191 0.000 1.171 207 D CB 0.553 41.258 40.800 -0.159 0.000 1.012 207 D HN -0.091 nan 8.370 nan 0.000 0.318 208 D N -0.336 119.729 120.400 -0.558 0.000 2.110 208 D HA -0.048 4.592 4.640 0.000 0.000 0.202 208 D C 2.307 178.248 176.300 -0.598 0.000 0.975 208 D CA 0.813 54.342 54.000 -0.784 0.000 0.839 208 D CB -0.048 39.875 40.800 -1.462 0.000 0.996 208 D HN 0.380 nan 8.370 nan 0.000 0.464 209 W N 0.114 121.358 121.300 -0.094 0.000 2.409 209 W HA 0.031 4.691 4.660 0.000 0.000 0.299 209 W C 0.665 176.818 176.519 -0.610 0.000 1.203 209 W CA -0.300 56.923 57.345 -0.203 0.000 1.298 209 W CB -0.111 29.415 29.460 0.111 0.000 1.127 209 W HN -0.172 nan 8.180 nan 0.000 0.528 210 F N -0.765 119.069 119.950 -0.193 0.000 2.650 210 F HA 0.369 4.896 4.527 0.000 0.000 0.320 210 F C -0.388 175.140 175.800 -0.454 0.000 1.091 210 F CA -1.565 56.203 58.000 -0.386 0.000 0.962 210 F CB 0.970 39.452 39.000 -0.863 0.000 1.363 210 F HN -0.365 nan 8.300 nan 0.000 0.482 211 N N 0.651 119.229 118.700 -0.204 0.000 2.549 211 N HA 0.239 4.979 4.740 0.000 0.000 0.281 211 N C -1.652 173.619 175.510 -0.399 0.000 1.084 211 N CA -0.552 52.316 53.050 -0.303 0.000 0.862 211 N CB 1.013 39.487 38.487 -0.022 0.000 1.333 211 N HN 0.640 nan 8.380 nan 0.000 0.523 212 Y N 1.015 120.957 120.300 -0.597 0.000 3.305 212 Y HA -0.283 4.267 4.550 0.000 0.000 0.212 212 Y C 1.419 176.796 175.900 -0.872 0.000 1.248 212 Y CA 1.430 59.140 58.100 -0.650 0.000 1.359 212 Y CB -1.878 36.401 38.460 -0.302 0.000 1.407 212 Y HN 0.940 nan 8.280 nan 0.000 0.572 213 G N -2.027 105.892 108.800 -1.469 0.000 2.225 213 G HA2 -0.067 3.893 3.960 0.000 0.000 0.254 213 G HA3 -0.067 3.893 3.960 0.000 0.000 0.254 213 G C 0.407 175.143 174.900 -0.274 0.000 0.988 213 G CA -0.040 44.306 45.100 -1.257 0.000 0.625 213 G HN 1.604 nan 8.290 nan 0.000 0.527 214 A N 0.423 123.133 122.820 -0.182 0.000 2.354 214 A HA 0.635 4.955 4.320 0.000 0.000 0.281 214 A C -0.041 177.677 177.584 0.223 0.000 1.174 214 A CA -0.276 51.772 52.037 0.019 0.000 0.828 214 A CB 0.155 19.035 19.000 -0.199 0.000 1.099 214 A HN 1.294 nan 8.150 nan 0.000 0.516 215 F N 2.880 122.849 119.950 0.032 0.000 2.484 215 F HA 0.389 4.916 4.527 0.000 0.000 0.360 215 F C 0.715 176.350 175.800 -0.276 0.000 1.101 215 F CA -0.161 57.688 58.000 -0.252 0.000 1.251 215 F CB 0.672 39.474 39.000 -0.330 0.000 1.132 215 F HN 0.565 nan 8.300 nan 0.000 0.570 216 R N 5.840 125.479 120.500 -1.436 0.000 2.204 216 R HA 0.155 4.495 4.340 0.000 0.000 0.341 216 R C 0.827 176.097 176.300 -1.717 0.000 1.035 216 R CA -0.280 54.986 56.100 -1.391 0.000 0.887 216 R CB 0.792 30.494 30.300 -0.996 0.000 1.114 216 R HN 0.767 nan 8.270 nan 0.000 0.473 217 Q N 1.273 120.247 119.800 -1.377 0.000 2.436 217 Q HA -0.095 4.245 4.340 0.000 0.000 0.209 217 Q C 1.727 177.012 176.000 -1.191 0.000 0.965 217 Q CA 0.617 55.724 55.803 -1.159 0.000 0.910 217 Q CB 0.228 28.411 28.738 -0.925 0.000 0.980 217 Q HN 0.462 nan 8.270 nan 0.000 0.491 218 V N 1.906 120.895 119.914 -1.542 0.000 2.594 218 V HA -0.210 3.910 4.120 0.000 0.000 0.253 218 V C 1.235 176.648 176.094 -1.136 0.000 1.069 218 V CA 1.530 62.689 62.300 -1.902 0.000 1.082 218 V CB -0.251 30.362 31.823 -2.018 0.000 0.680 218 V HN 0.412 nan 8.190 nan 0.000 0.469 219 N N -0.632 117.489 118.700 -0.965 0.000 2.461 219 N HA 0.005 4.745 4.740 0.000 0.000 0.188 219 N C 1.339 176.182 175.510 -1.112 0.000 1.134 219 N CA 0.561 53.135 53.050 -0.795 0.000 0.878 219 N CB -0.128 38.055 38.487 -0.506 0.000 0.972 219 N HN 0.460 nan 8.380 nan 0.000 0.456 220 F N 1.962 121.484 119.950 -0.714 0.000 2.126 220 F HA -0.136 4.391 4.527 0.000 0.000 0.299 220 F C 2.027 177.698 175.800 -0.216 0.000 1.096 220 F CA 0.995 58.757 58.000 -0.396 0.000 1.255 220 F CB -0.297 38.749 39.000 0.077 0.000 0.997 220 F HN 0.024 nan 8.300 nan 0.000 0.479 221 D N -1.647 118.763 120.400 0.016 0.000 2.219 221 D HA -0.219 4.421 4.640 0.000 0.000 0.205 221 D C 2.049 178.377 176.300 0.047 0.000 0.970 221 D CA 0.953 54.982 54.000 0.049 0.000 0.851 221 D CB -0.541 40.268 40.800 0.015 0.000 0.943 221 D HN 0.341 nan 8.370 nan 0.000 0.488 222 Y N 0.709 120.918 120.300 -0.152 0.000 2.242 222 Y HA -0.221 4.329 4.550 0.000 0.000 0.291 222 Y C 1.885 177.896 175.900 0.184 0.000 1.137 222 Y CA 1.235 59.329 58.100 -0.009 0.000 1.181 222 Y CB -0.210 38.242 38.460 -0.014 0.000 0.989 222 Y HN -0.203 nan 8.280 nan 0.000 0.527 223 F N -0.034 120.097 119.950 0.301 0.000 2.102 223 F HA -0.202 4.325 4.527 0.000 0.000 0.298 223 F C 2.774 178.637 175.800 0.105 0.000 1.105 223 F CA 1.706 59.849 58.000 0.238 0.000 1.239 223 F CB -1.784 37.441 39.000 0.375 0.000 0.991 223 F HN 0.137 nan 8.300 nan 0.000 0.474 224 T N -2.576 112.139 114.554 0.267 0.000 2.951 224 T HA 0.051 4.401 4.350 0.000 0.000 0.268 224 T C 2.327 177.051 174.700 0.040 0.000 1.073 224 T CA 0.994 63.173 62.100 0.132 0.000 1.134 224 T CB -1.050 67.878 68.868 0.100 0.000 0.884 224 T HN 0.269 nan 8.240 nan 0.000 0.479 225 G N 0.565 109.368 108.800 0.005 0.000 2.422 225 G HA2 -0.085 3.875 3.960 0.000 0.000 0.218 225 G HA3 -0.085 3.875 3.960 0.000 0.000 0.218 225 G C 1.720 176.546 174.900 -0.124 0.000 1.140 225 G CA 0.322 45.390 45.100 -0.054 0.000 0.775 225 G HN 0.430 nan 8.290 nan 0.000 0.545 226 Q N -0.751 118.926 119.800 -0.205 0.000 2.378 226 Q HA 0.309 4.649 4.340 0.000 0.000 0.229 226 Q C 2.161 178.037 176.000 -0.206 0.000 0.882 226 Q CA 0.186 55.824 55.803 -0.276 0.000 0.936 226 Q CB 0.728 29.178 28.738 -0.480 0.000 1.092 226 Q HN 0.499 nan 8.270 nan 0.000 0.535 227 L N -0.488 120.701 121.223 -0.057 0.000 2.766 227 L HA 0.233 4.573 4.340 0.000 0.000 0.242 227 L C 1.769 178.653 176.870 0.023 0.000 1.136 227 L CA 0.048 54.903 54.840 0.025 0.000 0.933 227 L CB 0.309 42.453 42.059 0.141 0.000 1.241 227 L HN -0.068 nan 8.230 nan 0.000 0.522 228 S N 0.147 115.842 115.700 -0.008 0.000 2.371 228 S HA 0.044 4.515 4.470 0.000 0.000 0.224 228 S C 0.642 175.218 174.600 -0.039 0.000 1.029 228 S CA 1.122 59.318 58.200 -0.007 0.000 0.978 228 S CB 0.116 63.309 63.200 -0.012 0.000 0.833 228 S HN 0.366 nan 8.310 nan 0.000 0.466 229 K N -0.732 119.612 120.400 -0.094 0.000 2.522 229 K HA 0.393 4.713 4.320 0.000 0.000 0.275 229 K C 0.429 176.902 176.600 -0.212 0.000 1.006 229 K CA -0.830 55.382 56.287 -0.125 0.000 0.890 229 K CB 1.333 33.757 32.500 -0.126 0.000 1.475 229 K HN -0.179 nan 8.250 nan 0.000 0.441 230 R N 0.615 120.993 120.500 -0.204 0.000 2.091 230 R HA -0.096 4.244 4.340 0.000 0.000 0.238 230 R C 1.033 177.022 176.300 -0.518 0.000 1.136 230 R CA 2.177 58.118 56.100 -0.265 0.000 0.959 230 R CB -0.337 29.864 30.300 -0.164 0.000 0.856 230 R HN 0.766 nan 8.270 nan 0.000 0.437 231 G N 0.066 108.533 108.800 -0.555 0.000 2.975 231 G HA2 0.055 4.015 3.960 0.000 0.000 0.159 231 G HA3 0.055 4.015 3.960 0.000 0.000 0.159 231 G C -0.983 173.418 174.900 -0.831 0.000 1.525 231 G CA -0.573 43.920 45.100 -1.011 0.000 1.075 231 G HN 0.183 nan 8.290 nan 0.000 0.574 232 K N 0.245 120.435 120.400 -0.351 0.000 2.412 232 K HA 0.409 4.729 4.320 0.000 0.000 0.281 232 K C 0.562 177.114 176.600 -0.080 0.000 1.027 232 K CA 0.282 56.540 56.287 -0.048 0.000 0.989 232 K CB 0.425 32.993 32.500 0.113 0.000 0.935 232 K HN 0.439 nan 8.250 nan 0.000 0.475 233 G N 1.865 110.632 108.800 -0.054 0.000 2.940 233 G HA2 0.761 4.721 3.960 0.000 0.000 0.164 233 G HA3 0.761 4.721 3.960 0.000 0.000 0.164 233 G C -1.278 173.615 174.900 -0.011 0.000 1.326 233 G CA -0.266 44.807 45.100 -0.046 0.000 1.020 233 G HN 0.789 nan 8.290 nan 0.000 0.586 234 A N -2.459 120.358 122.820 -0.004 0.000 2.599 234 A HA 0.803 5.123 4.320 0.000 0.000 0.290 234 A C 0.141 177.736 177.584 0.019 0.000 1.101 234 A CA 0.144 52.186 52.037 0.008 0.000 0.674 234 A CB 0.784 19.787 19.000 0.005 0.000 1.277 234 A HN 1.637 nan 8.150 nan 0.000 0.419 235 G N -0.792 108.023 108.800 0.026 0.000 2.588 235 G HA2 0.522 4.482 3.960 0.000 0.000 0.278 235 G HA3 0.522 4.482 3.960 0.000 0.000 0.278 235 G C -0.329 174.594 174.900 0.037 0.000 1.307 235 G CA -0.585 44.539 45.100 0.041 0.000 1.016 235 G HN 0.696 nan 8.290 nan 0.000 0.503 236 I N 0.960 121.562 120.570 0.054 0.000 2.353 236 I HA 0.384 4.554 4.170 0.000 0.000 0.293 236 I C 0.904 177.020 176.117 -0.001 0.000 0.992 236 I CA -0.537 60.773 61.300 0.016 0.000 1.268 236 I CB 1.646 39.666 38.000 0.034 0.000 1.387 236 I HN 0.495 nan 8.210 nan 0.000 0.478 237 A N 7.582 130.376 122.820 -0.043 0.000 2.520 237 A HA 0.337 4.657 4.320 0.000 0.000 0.245 237 A C 0.103 177.648 177.584 -0.065 0.000 1.072 237 A CA -0.138 51.873 52.037 -0.043 0.000 0.761 237 A CB 0.063 19.029 19.000 -0.056 0.000 1.004 237 A HN 0.604 nan 8.150 nan 0.000 0.499 238 R N 1.524 122.007 120.500 -0.028 0.000 2.643 238 R HA 0.303 4.643 4.340 0.000 0.000 0.272 238 R C 0.591 176.870 176.300 -0.034 0.000 0.995 238 R CA -0.825 55.258 56.100 -0.028 0.000 1.032 238 R CB 0.828 31.134 30.300 0.011 0.000 1.126 238 R HN 0.824 nan 8.270 nan 0.000 0.505 239 Q N 0.002 119.779 119.800 -0.039 0.000 2.137 239 Q HA 0.129 4.469 4.340 0.000 0.000 0.198 239 Q C 0.774 176.773 176.000 -0.000 0.000 0.960 239 Q CA 1.070 56.856 55.803 -0.029 0.000 0.847 239 Q CB 0.318 29.036 28.738 -0.033 0.000 0.915 239 Q HN 0.778 nan 8.270 nan 0.000 0.448 240 G N -1.967 106.843 108.800 0.015 0.000 2.788 240 G HA2 0.252 4.212 3.960 0.000 0.000 0.293 240 G HA3 0.252 4.212 3.960 0.000 0.000 0.293 240 G C -0.438 174.510 174.900 0.081 0.000 1.392 240 G CA -0.398 44.731 45.100 0.049 0.000 0.810 240 G HN 0.070 nan 8.290 nan 0.000 0.508 241 H N -0.655 118.411 119.070 -0.007 0.000 2.403 241 H HA 0.090 4.646 4.556 0.000 0.000 0.298 241 H C 0.212 175.529 175.328 -0.019 0.000 1.059 241 H CA 1.334 57.375 56.048 -0.013 0.000 1.363 241 H CB 0.367 30.119 29.762 -0.016 0.000 1.410 241 H HN 0.282 nan 8.280 nan 0.000 0.528 242 D N 0.124 120.501 120.400 -0.039 0.000 2.339 242 D HA 0.019 4.659 4.640 0.000 0.000 0.241 242 D C 0.250 176.528 176.300 -0.036 0.000 1.183 242 D CA -0.181 53.770 54.000 -0.082 0.000 0.859 242 D CB 0.547 41.359 40.800 0.019 0.000 1.067 242 D HN 0.216 nan 8.370 nan 0.000 0.484 243 D N 2.442 122.772 120.400 -0.116 0.000 2.264 243 D HA -0.184 4.456 4.640 0.000 0.000 0.208 243 D C 1.383 177.730 176.300 0.078 0.000 0.966 243 D CA 0.617 54.589 54.000 -0.047 0.000 0.864 243 D CB -0.071 40.577 40.800 -0.252 0.000 0.933 243 D HN 0.581 nan 8.370 nan 0.000 0.499 244 Y N 1.457 121.720 120.300 -0.062 0.000 2.128 244 Y HA -0.251 4.299 4.550 0.000 0.000 0.284 244 Y C 2.381 178.428 175.900 0.245 0.000 1.154 244 Y CA 1.746 59.910 58.100 0.107 0.000 1.149 244 Y CB -0.128 38.388 38.460 0.094 0.000 0.976 244 Y HN -0.130 nan 8.280 nan 0.000 0.505 245 S N 0.425 116.332 115.700 0.345 0.000 2.371 245 S HA -0.157 4.313 4.470 0.000 0.000 0.224 245 S C 1.686 176.370 174.600 0.139 0.000 1.029 245 S CA 1.060 59.401 58.200 0.234 0.000 0.978 245 S CB -0.376 62.925 63.200 0.168 0.000 0.833 245 S HN 0.531 nan 8.310 nan 0.000 0.466 246 N N 1.218 119.964 118.700 0.077 0.000 2.069 246 N HA -0.044 4.697 4.740 0.000 0.000 0.191 246 N C 1.376 176.857 175.510 -0.048 0.000 1.031 246 N CA 1.306 54.342 53.050 -0.023 0.000 0.852 246 N CB -0.517 37.890 38.487 -0.133 0.000 1.018 246 N HN 0.368 nan 8.380 nan 0.000 0.423 247 F N 0.478 120.452 119.950 0.039 0.000 2.234 247 F HA 0.033 4.560 4.527 0.000 0.000 0.296 247 F C 2.143 178.072 175.800 0.215 0.000 1.089 247 F CA 0.120 58.153 58.000 0.056 0.000 1.343 247 F CB -0.483 38.417 39.000 -0.167 0.000 1.040 247 F HN -0.035 nan 8.300 nan 0.000 0.498 248 L N 0.270 121.729 121.223 0.393 0.000 2.046 248 L HA -0.206 4.134 4.340 0.000 0.000 0.208 248 L C 2.196 179.091 176.870 0.042 0.000 1.077 248 L CA 1.875 56.781 54.840 0.109 0.000 0.747 248 L CB -0.882 41.151 42.059 -0.042 0.000 0.896 248 L HN 0.156 nan 8.230 nan 0.000 0.432 249 Q N -1.228 118.617 119.800 0.075 0.000 2.167 249 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 249 Q C 2.195 178.223 176.000 0.047 0.000 0.970 249 Q CA 1.408 57.237 55.803 0.043 0.000 0.855 249 Q CB -0.258 28.505 28.738 0.042 0.000 0.911 249 Q HN 0.659 nan 8.270 nan 0.000 0.438 250 A N 0.052 122.928 122.820 0.094 0.000 1.968 250 A HA 0.228 4.548 4.320 0.000 0.000 0.217 250 A C 1.335 178.990 177.584 0.119 0.000 1.169 250 A CA 1.446 53.552 52.037 0.114 0.000 0.638 250 A CB -0.409 18.725 19.000 0.223 0.000 0.812 250 A HN 0.483 nan 8.150 nan 0.000 0.446 251 G N -1.087 107.776 108.800 0.106 0.000 2.846 251 G HA2 -0.058 3.902 3.960 0.000 0.000 0.225 251 G HA3 -0.058 3.902 3.960 0.000 0.000 0.225 251 G C 0.562 175.544 174.900 0.138 0.000 1.285 251 G CA 0.573 45.697 45.100 0.040 0.000 1.055 251 G HN 1.636 nan 8.290 nan 0.000 0.579 252 S N 1.061 116.917 115.700 0.259 0.000 2.634 252 S HA 0.689 5.160 4.470 0.000 0.000 0.261 252 S C 1.807 176.666 174.600 0.431 0.000 1.271 252 S CA 0.752 59.179 58.200 0.378 0.000 0.985 252 S CB 1.397 64.838 63.200 0.402 0.000 0.968 252 S HN 2.236 nan 8.310 nan 0.000 0.568 253 A N 0.963 124.076 122.820 0.489 0.000 1.933 253 A HA 0.162 4.482 4.320 0.000 0.000 0.218 253 A C 2.183 180.176 177.584 0.682 0.000 1.175 253 A CA 1.586 54.039 52.037 0.693 0.000 0.628 253 A CB -1.813 17.662 19.000 0.792 0.000 0.814 253 A HN 1.136 nan 8.150 nan 0.000 0.444 254 G N -0.224 108.942 108.800 0.610 0.000 2.422 254 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 254 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 254 G C 1.121 176.289 174.900 0.446 0.000 1.146 254 G CA 1.183 46.663 45.100 0.633 0.000 0.769 254 G HN 0.460 nan 8.290 nan 0.000 0.547 255 D N -0.012 120.604 120.400 0.360 0.000 2.117 255 D HA -0.090 4.550 4.640 0.000 0.000 0.198 255 D C 1.954 178.330 176.300 0.126 0.000 0.982 255 D CA 0.469 54.605 54.000 0.226 0.000 0.828 255 D CB -0.377 40.547 40.800 0.208 0.000 0.967 255 D HN 0.321 nan 8.370 nan 0.000 0.464 256 F N 1.686 121.638 119.950 0.002 0.000 2.134 256 F HA -0.136 4.391 4.527 0.000 0.000 0.299 256 F C 2.228 177.804 175.800 -0.374 0.000 1.097 256 F CA 1.585 59.470 58.000 -0.192 0.000 1.264 256 F CB -0.108 38.781 39.000 -0.185 0.000 1.001 256 F HN -0.069 nan 8.300 nan 0.000 0.479 257 A N 0.114 122.769 122.820 -0.276 0.000 1.902 257 A HA -0.222 4.098 4.320 0.000 0.000 0.217 257 A C 2.282 179.647 177.584 -0.365 0.000 1.181 257 A CA 1.847 53.533 52.037 -0.586 0.000 0.623 257 A CB -0.845 17.579 19.000 -0.959 0.000 0.818 257 A HN 0.460 nan 8.150 nan 0.000 0.443 258 K N -0.368 119.958 120.400 -0.123 0.000 2.057 258 K HA -0.083 4.237 4.320 0.000 0.000 0.207 258 K C 2.121 178.644 176.600 -0.128 0.000 1.049 258 K CA 1.206 57.465 56.287 -0.045 0.000 0.931 258 K CB -0.313 32.227 32.500 0.065 0.000 0.714 258 K HN 0.370 nan 8.250 nan 0.000 0.440 259 A N 0.704 123.407 122.820 -0.195 0.000 1.972 259 A HA -0.048 4.272 4.320 0.000 0.000 0.219 259 A C 2.146 179.545 177.584 -0.308 0.000 1.169 259 A CA 1.691 53.587 52.037 -0.235 0.000 0.635 259 A CB -0.522 18.316 19.000 -0.271 0.000 0.810 259 A HN 0.452 nan 8.150 nan 0.000 0.446 260 A N -1.953 120.604 122.820 -0.439 0.000 2.208 260 A HA 0.402 4.722 4.320 0.000 0.000 0.209 260 A C 1.796 179.240 177.584 -0.233 0.000 1.161 260 A CA 1.251 53.040 52.037 -0.414 0.000 0.782 260 A CB -0.783 17.862 19.000 -0.592 0.000 0.816 260 A HN 1.862 nan 8.150 nan 0.000 0.477 261 G N -1.008 107.683 108.800 -0.181 0.000 2.141 261 G HA2 -0.230 3.730 3.960 0.000 0.000 0.242 261 G HA3 -0.230 3.730 3.960 0.000 0.000 0.242 261 G C 0.678 175.544 174.900 -0.057 0.000 0.982 261 G CA 0.324 45.370 45.100 -0.090 0.000 0.662 261 G HN 0.438 nan 8.290 nan 0.000 0.527 262 L N 0.065 121.210 121.223 -0.130 0.000 2.549 262 L HA 0.060 4.400 4.340 0.000 0.000 0.229 262 L C 2.349 179.245 176.870 0.042 0.000 1.158 262 L CA 1.156 55.932 54.840 -0.108 0.000 0.842 262 L CB -0.333 41.500 42.059 -0.378 0.000 0.952 262 L HN 0.391 nan 8.230 nan 0.000 0.452 263 E N 0.181 120.439 120.200 0.097 0.000 2.478 263 E HA -0.175 4.175 4.350 0.000 0.000 0.198 263 E C 1.676 178.476 176.600 0.333 0.000 1.046 263 E CA 0.406 56.950 56.400 0.242 0.000 0.870 263 E CB 0.049 29.876 29.700 0.211 0.000 0.818 263 E HN 0.630 nan 8.360 nan 0.000 0.527 264 Q N 0.039 119.957 119.800 0.197 0.000 2.378 264 Q HA 0.060 4.400 4.340 0.000 0.000 0.205 264 Q C 0.311 176.426 176.000 0.190 0.000 0.954 264 Q CA 0.377 56.277 55.803 0.162 0.000 0.901 264 Q CB 0.278 29.073 28.738 0.094 0.000 0.981 264 Q HN 0.222 nan 8.270 nan 0.000 0.483 265 L N 1.626 122.997 121.223 0.246 0.000 2.257 265 L HA 0.206 4.546 4.340 0.000 0.000 0.290 265 L C -1.818 175.252 176.870 0.333 0.000 1.044 265 L CA -1.898 53.100 54.840 0.262 0.000 0.810 265 L CB 0.990 43.210 42.059 0.269 0.000 1.193 265 L HN -0.153 nan 8.230 nan 0.000 0.425 266 P HA -0.224 nan 4.420 nan 0.000 0.217 266 P C 1.366 178.789 177.300 0.205 0.000 1.148 266 P CA 1.270 64.498 63.100 0.214 0.000 0.828 266 P CB 0.076 31.861 31.700 0.141 0.000 0.783 267 W N -0.700 120.619 121.300 0.031 0.000 2.338 267 W HA -0.178 4.482 4.660 0.000 0.000 0.304 267 W C 1.926 178.365 176.519 -0.133 0.000 1.212 267 W CA 0.926 58.220 57.345 -0.085 0.000 1.264 267 W CB -0.856 28.509 29.460 -0.158 0.000 1.142 267 W HN 0.093 nan 8.180 nan 0.000 0.512 268 W N 0.899 122.043 121.300 -0.260 0.000 2.363 268 W HA -0.229 4.431 4.660 0.000 0.000 0.296 268 W C 2.245 178.497 176.519 -0.445 0.000 1.212 268 W CA 1.691 58.793 57.345 -0.405 0.000 1.260 268 W CB -0.797 28.550 29.460 -0.188 0.000 1.131 268 W HN -0.047 nan 8.180 nan 0.000 0.530 269 H N 0.562 119.421 119.070 -0.351 0.000 2.389 269 H HA -0.089 4.467 4.556 0.000 0.000 0.299 269 H C 2.105 177.116 175.328 -0.528 0.000 1.081 269 H CA 1.594 57.386 56.048 -0.427 0.000 1.345 269 H CB -0.030 29.612 29.762 -0.200 0.000 1.393 269 H HN 0.220 nan 8.280 nan 0.000 0.520 270 K N 0.478 120.621 120.400 -0.428 0.000 2.097 270 K HA -0.076 4.244 4.320 0.000 0.000 0.206 270 K C 2.378 178.585 176.600 -0.656 0.000 1.049 270 K CA 0.686 56.614 56.287 -0.598 0.000 0.933 270 K CB 0.029 32.118 32.500 -0.684 0.000 0.717 270 K HN 0.141 nan 8.250 nan 0.000 0.442 271 L N 0.660 121.407 121.223 -0.792 0.000 2.027 271 L HA -0.173 4.167 4.340 0.000 0.000 0.206 271 L C 2.696 179.202 176.870 -0.607 0.000 1.074 271 L CA 1.722 56.236 54.840 -0.543 0.000 0.745 271 L CB -0.881 40.713 42.059 -0.774 0.000 0.898 271 L HN 0.379 nan 8.230 nan 0.000 0.433 272 T N -4.003 109.864 114.554 -1.144 0.000 3.023 272 T HA -0.108 4.242 4.350 0.000 0.000 0.266 272 T C 1.501 175.955 174.700 -0.409 0.000 1.093 272 T CA 0.764 62.227 62.100 -1.062 0.000 1.129 272 T CB -0.139 67.982 68.868 -1.245 0.000 0.899 272 T HN 0.337 nan 8.240 nan 0.000 0.491 273 E N 0.385 120.324 120.200 -0.434 0.000 2.371 273 E HA 0.002 4.352 4.350 0.000 0.000 0.194 273 E C 0.292 176.496 176.600 -0.660 0.000 1.012 273 E CA 0.453 56.562 56.400 -0.484 0.000 0.860 273 E CB 0.167 29.508 29.700 -0.600 0.000 0.811 273 E HN 0.658 nan 8.360 nan 0.000 0.502 274 H N -1.063 117.917 119.070 -0.150 0.000 2.471 274 H HA 0.330 4.886 4.556 0.000 0.000 0.234 274 H C 0.504 176.041 175.328 0.349 0.000 1.388 274 H CA -0.045 56.022 56.048 0.031 0.000 1.198 274 H CB 0.879 30.526 29.762 -0.192 0.000 1.714 274 H HN 0.080 nan 8.280 nan 0.000 0.536 275 A N 1.023 124.049 122.820 0.344 0.000 1.969 275 A HA 0.179 4.499 4.320 0.000 0.000 0.218 275 A C 1.564 179.418 177.584 0.449 0.000 1.169 275 A CA 1.157 53.467 52.037 0.455 0.000 0.635 275 A CB 0.072 19.313 19.000 0.402 0.000 0.810 275 A HN 0.478 nan 8.150 nan 0.000 0.445 276 A N -2.070 120.973 122.820 0.371 0.000 2.252 276 A HA 0.522 4.842 4.320 0.000 0.000 0.305 276 A C -0.179 177.263 177.584 -0.237 0.000 1.097 276 A CA -0.520 51.664 52.037 0.245 0.000 0.849 276 A CB 0.046 19.230 19.000 0.306 0.000 1.142 276 A HN 0.428 nan 8.150 nan 0.000 0.499 277 Y N 2.136 121.784 120.300 -1.087 0.000 2.734 277 Y HA 0.172 4.723 4.550 0.000 0.000 0.353 277 Y C 0.280 175.943 175.900 -0.395 0.000 1.244 277 Y CA -1.066 56.256 58.100 -1.297 0.000 1.950 277 Y CB -1.035 36.436 38.460 -1.648 0.000 2.028 277 Y HN 0.763 nan 8.280 nan 0.000 0.421 278 D N 0.005 120.285 120.400 -0.201 0.000 2.469 278 D HA 0.219 4.859 4.640 0.000 0.000 0.278 278 D C 1.538 177.711 176.300 -0.212 0.000 1.231 278 D CA 0.111 54.043 54.000 -0.115 0.000 1.075 278 D CB 0.030 40.865 40.800 0.059 0.000 1.121 278 D HN 0.212 nan 8.370 nan 0.000 0.571 279 A N -0.878 121.868 122.820 -0.124 0.000 1.978 279 A HA -0.146 4.175 4.320 0.000 0.000 0.220 279 A C 2.006 179.463 177.584 -0.212 0.000 1.170 279 A CA 1.454 53.401 52.037 -0.150 0.000 0.636 279 A CB -1.266 17.689 19.000 -0.075 0.000 0.810 279 A HN 0.542 nan 8.150 nan 0.000 0.448 280 F N -0.948 118.729 119.950 -0.455 0.000 2.126 280 F HA -0.209 4.318 4.527 0.000 0.000 0.299 280 F C 1.894 177.302 175.800 -0.653 0.000 1.096 280 F CA 1.899 59.459 58.000 -0.735 0.000 1.255 280 F CB -0.386 37.728 39.000 -1.477 0.000 0.997 280 F HN 0.426 nan 8.300 nan 0.000 0.479 281 W N 0.091 121.187 121.300 -0.339 0.000 2.539 281 W HA 0.012 4.672 4.660 0.000 0.000 0.281 281 W C 2.504 178.745 176.519 -0.463 0.000 1.220 281 W CA 0.502 57.630 57.345 -0.362 0.000 1.332 281 W CB -0.582 28.704 29.460 -0.291 0.000 1.095 281 W HN -0.048 nan 8.180 nan 0.000 0.571 282 Q N 0.488 120.000 119.800 -0.480 0.000 2.124 282 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 282 Q C 1.791 177.700 176.000 -0.152 0.000 0.977 282 Q CA 1.211 56.770 55.803 -0.407 0.000 0.850 282 Q CB -0.233 28.264 28.738 -0.403 0.000 0.901 282 Q HN 0.237 nan 8.270 nan 0.000 0.429 283 E N 0.335 120.432 120.200 -0.173 0.000 2.478 283 E HA -0.113 4.237 4.350 0.000 0.000 0.198 283 E C 1.268 177.820 176.600 -0.080 0.000 1.046 283 E CA 0.693 57.024 56.400 -0.116 0.000 0.870 283 E CB 0.211 29.824 29.700 -0.145 0.000 0.818 283 E HN 0.478 nan 8.360 nan 0.000 0.527 284 Q N -0.358 119.398 119.800 -0.073 0.000 2.352 284 Q HA 0.217 4.557 4.340 0.000 0.000 0.212 284 Q C 0.366 176.460 176.000 0.157 0.000 0.888 284 Q CA -0.143 55.679 55.803 0.033 0.000 0.934 284 Q CB 0.840 29.578 28.738 -0.001 0.000 1.093 284 Q HN 0.016 nan 8.270 nan 0.000 0.523 285 A N 1.356 124.265 122.820 0.149 0.000 2.489 285 A HA 0.077 4.397 4.320 0.000 0.000 0.289 285 A C 0.889 178.578 177.584 0.176 0.000 1.216 285 A CA 0.100 52.252 52.037 0.191 0.000 0.883 285 A CB -0.229 18.898 19.000 0.211 0.000 1.110 285 A HN 0.376 nan 8.150 nan 0.000 0.523 286 L N 1.505 122.849 121.223 0.202 0.000 2.291 286 L HA -0.116 4.224 4.340 0.000 0.000 0.214 286 L C 1.923 178.890 176.870 0.162 0.000 1.120 286 L CA 1.106 56.057 54.840 0.186 0.000 0.799 286 L CB -0.362 41.830 42.059 0.222 0.000 0.925 286 L HN 0.839 nan 8.230 nan 0.000 0.446 287 D N -0.311 120.190 120.400 0.170 0.000 2.224 287 D HA -0.181 4.460 4.640 0.000 0.000 0.205 287 D C 1.763 178.133 176.300 0.117 0.000 0.965 287 D CA 0.911 54.984 54.000 0.122 0.000 0.852 287 D CB -0.195 40.714 40.800 0.182 0.000 0.947 287 D HN 0.148 nan 8.370 nan 0.000 0.494 288 K N 0.628 121.113 120.400 0.141 0.000 2.155 288 K HA 0.067 4.387 4.320 0.000 0.000 0.203 288 K C 1.214 177.870 176.600 0.094 0.000 1.052 288 K CA 0.066 56.424 56.287 0.118 0.000 0.948 288 K CB -0.141 32.433 32.500 0.122 0.000 0.728 288 K HN 0.160 nan 8.250 nan 0.000 0.448 292 R N 0.121 120.655 120.500 0.057 0.000 2.577 292 R HA 0.400 4.740 4.340 0.000 0.000 0.344 292 R C -0.701 175.633 176.300 0.056 0.000 1.037 292 R CA 0.497 56.627 56.100 0.050 0.000 1.102 292 R CB -0.053 30.275 30.300 0.046 0.000 1.313 292 R HN 0.079 nan 8.270 nan 0.000 0.561 293 T N 3.184 117.779 114.554 0.070 0.000 2.758 293 T HA 0.372 4.722 4.350 0.000 0.000 0.285 293 T C -2.482 172.263 174.700 0.076 0.000 0.981 293 T CA -1.570 60.577 62.100 0.079 0.000 0.965 293 T CB 1.768 70.699 68.868 0.106 0.000 0.927 293 T HN 0.060 nan 8.240 nan 0.000 0.448 294 P HA 0.192 nan 4.420 nan 0.000 0.268 294 P C -0.695 176.645 177.300 0.067 0.000 1.204 294 P CA -0.620 62.514 63.100 0.057 0.000 0.768 294 P CB 0.331 32.060 31.700 0.048 0.000 0.842 295 L N 3.935 125.197 121.223 0.064 0.000 2.456 295 L HA 0.143 4.483 4.340 0.000 0.000 0.277 295 L C 1.540 178.441 176.870 0.051 0.000 1.124 295 L CA 1.046 55.928 54.840 0.071 0.000 0.880 295 L CB -0.215 41.885 42.059 0.069 0.000 1.192 295 L HN 0.487 nan 8.230 nan 0.000 0.463 296 K N 2.088 122.513 120.400 0.042 0.000 2.567 296 K HA 0.275 4.595 4.320 0.000 0.000 0.199 296 K C -0.320 176.266 176.600 -0.023 0.000 1.412 296 K CA 0.027 56.324 56.287 0.016 0.000 1.020 296 K CB 0.865 33.378 32.500 0.022 0.000 1.487 296 K HN 0.272 nan 8.250 nan 0.000 0.531 297 V N 4.475 124.371 119.914 -0.030 0.000 2.370 297 V HA 0.332 4.452 4.120 0.000 0.000 0.279 297 V C -2.500 173.540 176.094 -0.091 0.000 1.029 297 V CA -2.141 60.098 62.300 -0.102 0.000 0.870 297 V CB 1.109 32.876 31.823 -0.092 0.000 0.984 297 V HN 0.165 nan 8.190 nan 0.000 0.451 298 P HA 0.125 nan 4.420 nan 0.000 0.258 298 P C -0.075 177.293 177.300 0.112 0.000 1.187 298 P CA 0.730 63.797 63.100 -0.055 0.000 0.767 298 P CB 0.229 31.601 31.700 -0.545 0.000 0.770 302 L N 4.236 125.617 121.223 0.262 0.000 2.409 302 L HA 0.813 5.153 4.340 0.000 0.000 0.262 302 L C -0.746 176.214 176.870 0.150 0.000 0.992 302 L CA -0.396 54.519 54.840 0.125 0.000 0.817 302 L CB 1.971 44.038 42.059 0.013 0.000 1.350 302 L HN 0.622 nan 8.230 nan 0.000 0.411 303 Q N 2.734 122.608 119.800 0.123 0.000 2.738 303 Q HA 0.615 4.955 4.340 0.000 0.000 0.301 303 Q C -1.368 174.729 176.000 0.162 0.000 0.901 303 Q CA -0.904 54.988 55.803 0.148 0.000 0.756 303 Q CB 1.461 30.276 28.738 0.129 0.000 1.463 303 Q HN 0.707 nan 8.270 nan 0.000 0.432 304 G N 0.185 109.092 108.800 0.178 0.000 2.412 304 G HA2 0.462 4.422 3.960 0.000 0.000 0.318 304 G HA3 0.462 4.422 3.960 0.000 0.000 0.318 304 G C 0.138 174.980 174.900 -0.097 0.000 1.146 304 G CA -0.917 44.256 45.100 0.121 0.000 0.882 304 G HN 0.575 nan 8.290 nan 0.000 0.501 305 L N 0.012 121.033 121.223 -0.337 0.000 2.217 305 L HA 0.050 4.390 4.340 0.000 0.000 0.211 305 L C 1.049 177.623 176.870 -0.493 0.000 1.107 305 L CA 0.647 55.163 54.840 -0.540 0.000 0.783 305 L CB 0.052 41.553 42.059 -0.931 0.000 0.919 305 L HN 0.523 nan 8.230 nan 0.000 0.442 306 W N 0.143 121.381 121.300 -0.102 0.000 2.410 306 W HA 0.203 4.863 4.660 0.000 0.000 0.400 306 W C 0.003 176.471 176.519 -0.086 0.000 0.777 306 W CA -0.933 56.345 57.345 -0.112 0.000 2.632 306 W CB -0.116 29.272 29.460 -0.120 0.000 1.504 306 W HN -0.050 nan 8.180 nan 0.000 0.757 307 D N 2.497 122.967 120.400 0.115 0.000 2.367 307 D HA -0.050 4.590 4.640 0.000 0.000 0.255 307 D C 1.661 177.991 176.300 0.051 0.000 1.300 307 D CA 0.479 54.561 54.000 0.137 0.000 0.959 307 D CB 0.947 41.851 40.800 0.173 0.000 1.064 307 D HN 0.178 nan 8.370 nan 0.000 0.509 308 Q N 2.489 122.262 119.800 -0.046 0.000 2.482 308 Q HA -0.068 4.272 4.340 0.000 0.000 0.209 308 Q C 0.240 176.179 176.000 -0.103 0.000 0.961 308 Q CA 0.968 56.667 55.803 -0.172 0.000 0.945 308 Q CB 0.281 28.715 28.738 -0.507 0.000 1.012 308 Q HN 0.573 nan 8.270 nan 0.000 0.515 309 E N -0.202 119.914 120.200 -0.140 0.000 2.399 309 E HA 0.148 4.498 4.350 0.000 0.000 0.206 309 E C -0.180 176.290 176.600 -0.216 0.000 0.812 309 E CA 0.081 56.325 56.400 -0.260 0.000 1.138 309 E CB 0.724 30.003 29.700 -0.703 0.000 1.140 309 E HN 0.316 nan 8.360 nan 0.000 0.536 313 G N 2.227 111.240 108.800 0.355 0.000 2.679 313 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 313 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 313 G C 1.580 176.593 174.900 0.189 0.000 1.267 313 G CA 3.067 48.344 45.100 0.296 0.000 0.799 313 G HN 0.390 nan 8.290 nan 0.000 0.606 314 A N 0.231 123.180 122.820 0.216 0.000 1.865 314 A HA -0.023 4.297 4.320 0.000 0.000 0.217 314 A C 2.442 180.054 177.584 0.048 0.000 1.191 314 A CA 1.967 54.143 52.037 0.233 0.000 0.623 314 A CB -0.508 18.665 19.000 0.289 0.000 0.826 314 A HN 0.509 nan 8.150 nan 0.000 0.444 315 I N -0.759 119.822 120.570 0.019 0.000 2.286 315 I HA -0.203 3.967 4.170 0.000 0.000 0.248 315 I C 2.069 178.093 176.117 -0.154 0.000 1.115 315 I CA 1.902 63.167 61.300 -0.058 0.000 1.392 315 I CB -0.537 37.400 38.000 -0.105 0.000 1.065 315 I HN 0.459 nan 8.210 nan 0.000 0.418 316 H N -0.793 118.123 119.070 -0.256 0.000 2.428 316 H HA 0.040 4.596 4.556 0.000 0.000 0.296 316 H C 2.414 177.584 175.328 -0.264 0.000 1.062 316 H CA 1.545 57.411 56.048 -0.304 0.000 1.350 316 H CB -0.133 29.330 29.762 -0.499 0.000 1.403 316 H HN 0.260 nan 8.280 nan 0.000 0.533 317 S N -0.348 115.169 115.700 -0.304 0.000 2.387 317 S HA -0.152 4.318 4.470 0.000 0.000 0.226 317 S C 1.816 175.887 174.600 -0.882 0.000 1.026 317 S CA 0.847 58.628 58.200 -0.699 0.000 0.972 317 S CB -0.315 62.075 63.200 -1.350 0.000 0.814 317 S HN 0.509 nan 8.310 nan 0.000 0.477 318 Y N 2.551 122.296 120.300 -0.925 0.000 2.181 318 Y HA -0.092 4.458 4.550 0.000 0.000 0.288 318 Y C 2.317 178.083 175.900 -0.223 0.000 1.146 318 Y CA 1.086 58.864 58.100 -0.535 0.000 1.164 318 Y CB -0.687 37.663 38.460 -0.184 0.000 0.982 318 Y HN 0.204 nan 8.280 nan 0.000 0.515 319 A N 1.088 123.766 122.820 -0.237 0.000 2.015 319 A HA 0.205 4.526 4.320 0.000 0.000 0.219 319 A C 1.728 179.182 177.584 -0.218 0.000 1.163 319 A CA 0.754 52.646 52.037 -0.242 0.000 0.646 319 A CB -1.368 17.553 19.000 -0.132 0.000 0.806 319 A HN 0.553 nan 8.150 nan 0.000 0.448 323 P HA -0.046 nan 4.420 nan 0.000 0.219 323 P C 0.570 177.845 177.300 -0.042 0.000 1.146 323 P CA 1.160 64.219 63.100 -0.069 0.000 0.808 323 P CB 0.022 31.689 31.700 -0.055 0.000 0.779 324 R N -1.195 119.282 120.500 -0.037 0.000 2.359 324 R HA 0.078 4.418 4.340 0.000 0.000 0.231 324 R C 0.259 176.556 176.300 -0.005 0.000 0.913 324 R CA -0.038 56.055 56.100 -0.012 0.000 1.075 324 R CB -0.168 30.133 30.300 0.002 0.000 1.087 324 R HN 0.053 nan 8.270 nan 0.000 0.515 325 D N 1.440 121.827 120.400 -0.022 0.000 2.558 325 D HA 0.035 4.676 4.640 0.000 0.000 0.221 325 D C 0.724 177.021 176.300 -0.006 0.000 1.143 325 D CA 0.055 54.048 54.000 -0.012 0.000 1.010 325 D CB 0.475 41.250 40.800 -0.041 0.000 1.068 325 D HN -0.203 nan 8.370 nan 0.000 0.511 326 K N 1.575 121.980 120.400 0.007 0.000 2.020 326 K HA -0.104 4.216 4.320 0.000 0.000 0.212 326 K C 1.393 178.003 176.600 0.018 0.000 1.050 326 K CA 1.012 57.307 56.287 0.012 0.000 0.929 326 K CB 0.029 32.539 32.500 0.017 0.000 0.714 326 K HN 0.332 nan 8.250 nan 0.000 0.443 327 R N 0.783 121.299 120.500 0.027 0.000 2.310 327 R HA 0.039 4.379 4.340 0.000 0.000 0.202 327 R C 0.216 176.537 176.300 0.035 0.000 0.933 327 R CA -0.097 56.026 56.100 0.038 0.000 1.054 327 R CB -0.830 29.502 30.300 0.054 0.000 0.985 327 R HN 0.253 nan 8.270 nan 0.000 0.489 328 N N 0.923 119.628 118.700 0.008 0.000 2.754 328 N HA -0.145 4.595 4.740 0.000 0.000 0.248 328 N C -0.229 175.243 175.510 -0.064 0.000 1.093 328 N CA 1.348 54.376 53.050 -0.036 0.000 0.699 328 N CB -1.153 37.329 38.487 -0.008 0.000 1.016 328 N HN 0.464 nan 8.380 nan 0.000 0.552 329 T N -4.105 110.457 114.554 0.013 0.000 3.144 329 T HA 0.383 4.733 4.350 0.000 0.000 0.290 329 T C 1.197 176.083 174.700 0.311 0.000 0.966 329 T CA -0.178 62.035 62.100 0.188 0.000 0.907 329 T CB -0.017 69.000 68.868 0.248 0.000 1.152 329 T HN 0.166 nan 8.240 nan 0.000 0.532 330 L N -0.062 121.245 121.223 0.140 0.000 2.920 330 L HA 0.521 4.861 4.340 0.000 0.000 0.257 330 L C -0.017 176.987 176.870 0.224 0.000 1.150 330 L CA -0.166 54.797 54.840 0.205 0.000 0.959 330 L CB 0.604 42.731 42.059 0.113 0.000 1.321 330 L HN 0.120 nan 8.230 nan 0.000 0.555 331 N N -0.412 118.330 118.700 0.070 0.000 2.519 331 N HA 0.374 5.114 4.740 0.000 0.000 0.286 331 N C -1.523 174.058 175.510 0.120 0.000 1.079 331 N CA -0.258 52.917 53.050 0.207 0.000 0.878 331 N CB 1.058 39.633 38.487 0.147 0.000 1.375 331 N HN -0.119 nan 8.380 nan 0.000 0.514 332 Y N 1.512 122.050 120.300 0.397 0.000 2.587 332 Y HA 0.671 5.221 4.550 0.000 0.000 0.337 332 Y C -0.664 175.381 175.900 0.242 0.000 1.065 332 Y CA -1.054 57.208 58.100 0.271 0.000 1.126 332 Y CB 1.630 40.082 38.460 -0.014 0.000 1.279 332 Y HN 0.363 nan 8.280 nan 0.000 0.489 333 L N 1.598 122.867 121.223 0.077 0.000 2.408 333 L HA 0.891 5.231 4.340 0.000 0.000 0.268 333 L C -1.480 175.332 176.870 -0.098 0.000 0.986 333 L CA -0.564 54.132 54.840 -0.240 0.000 0.820 333 L CB 1.737 43.198 42.059 -0.996 0.000 1.303 333 L HN 0.496 nan 8.230 nan 0.000 0.411 337 P HA 0.284 nan 4.420 nan 0.000 0.225 337 P C -1.057 175.875 177.300 -0.613 0.000 1.813 337 P CA -0.075 62.282 63.100 -1.238 0.000 1.013 337 P CB -0.248 30.238 31.700 -2.023 0.000 1.961 338 W N 2.500 123.728 121.300 -0.119 0.000 2.950 338 W HA 0.396 5.056 4.660 0.000 0.000 0.340 338 W C 0.533 177.124 176.519 0.119 0.000 1.139 338 W CA -0.831 56.522 57.345 0.014 0.000 1.188 338 W CB 1.217 30.645 29.460 -0.052 0.000 1.426 338 W HN 0.089 nan 8.180 nan 0.000 0.531 339 R N -0.210 120.504 120.500 0.357 0.000 2.541 339 R HA 0.378 4.718 4.340 0.000 0.000 0.254 339 R C -0.144 176.287 176.300 0.218 0.000 1.130 339 R CA -0.778 55.455 56.100 0.222 0.000 1.152 339 R CB -0.219 30.142 30.300 0.101 0.000 1.222 339 R HN 0.362 nan 8.270 nan 0.000 0.579 340 H N 0.317 119.432 119.070 0.074 0.000 3.157 340 H HA 0.010 4.567 4.556 0.000 0.000 0.299 340 H C -0.231 175.164 175.328 0.110 0.000 0.961 340 H CA 1.723 57.825 56.048 0.090 0.000 1.428 340 H CB -0.013 29.791 29.762 0.071 0.000 1.459 340 H HN 0.726 nan 8.280 nan 0.000 0.566 341 S N 1.903 117.425 115.700 -0.297 0.000 3.261 341 S HA -0.337 4.133 4.470 0.000 0.000 0.287 341 S C 1.572 176.177 174.600 0.008 0.000 1.281 341 S CA 1.213 59.308 58.200 -0.174 0.000 1.053 341 S CB -1.355 61.776 63.200 -0.114 0.000 1.251 341 S HN 0.911 nan 8.310 nan 0.000 0.659 342 Q N 0.387 120.172 119.800 -0.025 0.000 2.364 342 Q HA 0.009 4.349 4.340 0.000 0.000 0.207 342 Q C 1.973 177.726 176.000 -0.410 0.000 0.970 342 Q CA 1.366 57.148 55.803 -0.036 0.000 0.888 342 Q CB -0.115 28.641 28.738 0.029 0.000 0.951 342 Q HN 0.618 nan 8.270 nan 0.000 0.469 343 V N 1.319 120.778 119.914 -0.759 0.000 2.688 343 V HA -0.193 3.927 4.120 0.000 0.000 0.256 343 V C 0.910 176.713 176.094 -0.485 0.000 1.084 343 V CA 1.677 63.353 62.300 -1.040 0.000 1.103 343 V CB -0.259 30.971 31.823 -0.987 0.000 0.688 343 V HN 0.452 nan 8.190 nan 0.000 0.480 344 N N -1.467 117.003 118.700 -0.384 0.000 2.235 344 N HA 0.159 4.899 4.740 0.000 0.000 0.209 344 N C -0.292 174.773 175.510 -0.741 0.000 1.122 344 N CA 0.196 52.952 53.050 -0.490 0.000 0.845 344 N CB 0.506 38.685 38.487 -0.512 0.000 1.004 344 N HN 0.576 nan 8.380 nan 0.000 0.499 345 Y N -0.259 119.961 120.300 -0.133 0.000 3.345 345 Y HA 0.313 4.863 4.550 0.000 0.000 0.279 345 Y C 0.048 175.914 175.900 -0.056 0.000 1.980 345 Y CA -1.004 57.052 58.100 -0.073 0.000 0.912 345 Y CB 0.126 38.555 38.460 -0.052 0.000 1.460 345 Y HN -0.254 nan 8.280 nan 0.000 0.605 346 D N -0.025 120.484 120.400 0.183 0.000 2.329 346 D HA 0.298 4.938 4.640 0.000 0.000 0.232 346 D C 0.142 176.534 176.300 0.154 0.000 1.088 346 D CA -0.099 53.977 54.000 0.127 0.000 0.835 346 D CB 1.409 42.275 40.800 0.109 0.000 1.078 346 D HN 0.718 nan 8.370 nan 0.000 0.495 347 G N 2.095 111.013 108.800 0.198 0.000 3.609 347 G HA2 0.034 3.994 3.960 0.000 0.000 0.280 347 G HA3 0.034 3.994 3.960 0.000 0.000 0.280 347 G C 1.039 176.171 174.900 0.386 0.000 1.155 347 G CA -0.264 45.044 45.100 0.346 0.000 0.876 347 G HN 0.403 nan 8.290 nan 0.000 0.535 348 S N -0.069 115.789 115.700 0.264 0.000 2.461 348 S HA 0.468 4.938 4.470 0.000 0.000 0.228 348 S C 1.096 175.771 174.600 0.125 0.000 1.005 348 S CA 0.780 59.105 58.200 0.207 0.000 0.942 348 S CB 0.274 63.539 63.200 0.110 0.000 0.776 348 S HN 0.768 nan 8.310 nan 0.000 0.514 349 A N 0.275 123.153 122.820 0.096 0.000 2.610 349 A HA 0.748 5.068 4.320 0.000 0.000 0.291 349 A C -2.201 175.360 177.584 -0.038 0.000 1.086 349 A CA -0.621 51.276 52.037 -0.234 0.000 0.677 349 A CB 1.125 19.991 19.000 -0.223 0.000 1.278 349 A HN 0.185 nan 8.150 nan 0.000 0.414 350 L N 1.085 122.178 121.223 -0.217 0.000 2.555 350 L HA 0.642 4.982 4.340 0.000 0.000 0.264 350 L C 0.696 177.437 176.870 -0.215 0.000 0.972 350 L CA 1.545 56.346 54.840 -0.065 0.000 0.876 350 L CB 0.981 43.120 42.059 0.133 0.000 1.216 350 L HN 2.551 nan 8.230 nan 0.000 0.415 351 G N 3.753 112.457 108.800 -0.160 0.000 2.583 351 G HA2 -0.258 3.702 3.960 0.000 0.000 0.292 351 G HA3 -0.258 3.702 3.960 0.000 0.000 0.292 351 G C 0.814 175.581 174.900 -0.223 0.000 1.203 351 G CA 0.464 45.460 45.100 -0.172 0.000 0.987 351 G HN 1.621 nan 8.290 nan 0.000 0.554 352 A N -0.198 122.469 122.820 -0.257 0.000 2.167 352 A HA 0.550 4.870 4.320 0.000 0.000 0.214 352 A C 1.374 178.705 177.584 -0.422 0.000 1.151 352 A CA 0.992 52.845 52.037 -0.308 0.000 0.735 352 A CB -0.262 18.556 19.000 -0.304 0.000 0.802 352 A HN 0.742 nan 8.150 nan 0.000 0.467 353 L N 1.418 122.353 121.223 -0.480 0.000 2.349 353 L HA 0.245 4.585 4.340 0.000 0.000 0.275 353 L C -0.568 175.836 176.870 -0.777 0.000 1.115 353 L CA -0.469 54.022 54.840 -0.582 0.000 0.820 353 L CB 0.461 42.179 42.059 -0.570 0.000 1.135 353 L HN 0.222 nan 8.230 nan 0.000 0.445 354 N N 2.751 121.066 118.700 -0.642 0.000 2.342 354 N HA 0.526 5.266 4.740 0.000 0.000 0.293 354 N C -0.874 174.345 175.510 -0.486 0.000 1.026 354 N CA -0.349 52.371 53.050 -0.551 0.000 0.857 354 N CB 2.060 40.399 38.487 -0.247 0.000 1.256 354 N HN 0.201 nan 8.380 nan 0.000 0.484 355 F N -0.030 119.916 119.950 -0.006 0.000 2.518 355 F HA 0.327 4.854 4.527 0.000 0.000 0.338 355 F C 1.251 177.087 175.800 0.060 0.000 1.065 355 F CA -0.939 57.068 58.000 0.012 0.000 1.012 355 F CB 0.580 39.489 39.000 -0.152 0.000 1.297 355 F HN 0.134 nan 8.300 nan 0.000 0.489 356 E N 1.708 122.112 120.200 0.342 0.000 1.802 356 E HA 0.404 4.754 4.350 0.000 0.000 0.265 356 E C 0.489 177.229 176.600 0.235 0.000 1.168 356 E CA 0.147 56.691 56.400 0.241 0.000 1.033 356 E CB -0.079 29.759 29.700 0.230 0.000 1.095 356 E HN 0.782 nan 8.360 nan 0.000 0.436 357 G N 2.966 111.880 108.800 0.190 0.000 2.757 357 G HA2 -0.244 3.716 3.960 0.000 0.000 0.638 357 G HA3 -0.244 3.716 3.960 0.000 0.000 0.638 357 G C -0.437 174.589 174.900 0.211 0.000 1.344 357 G CA -0.644 44.563 45.100 0.180 0.000 0.855 357 G HN 0.465 nan 8.290 nan 0.000 0.537 358 D N 0.809 121.325 120.400 0.193 0.000 2.398 358 D HA 0.331 4.971 4.640 0.000 0.000 0.250 358 D C 2.160 178.642 176.300 0.304 0.000 1.287 358 D CA 0.798 54.925 54.000 0.212 0.000 0.992 358 D CB 0.055 40.943 40.800 0.148 0.000 1.071 358 D HN 0.765 nan 8.370 nan 0.000 0.514 359 T N 0.732 115.507 114.554 0.369 0.000 2.881 359 T HA -0.114 4.236 4.350 0.000 0.000 0.270 359 T C 1.794 176.970 174.700 0.793 0.000 1.068 359 T CA 0.907 63.344 62.100 0.562 0.000 1.131 359 T CB -0.005 68.960 68.868 0.162 0.000 0.871 359 T HN 0.254 nan 8.240 nan 0.000 0.479 360 A N 2.120 125.265 122.820 0.542 0.000 1.872 360 A HA 0.090 4.410 4.320 0.000 0.000 0.214 360 A C 2.455 180.181 177.584 0.237 0.000 1.187 360 A CA 1.621 53.804 52.037 0.243 0.000 0.614 360 A CB -0.684 18.251 19.000 -0.107 0.000 0.826 360 A HN 0.448 nan 8.150 nan 0.000 0.442 361 R N 0.163 120.772 120.500 0.182 0.000 2.096 361 R HA -0.101 4.239 4.340 0.000 0.000 0.235 361 R C 2.104 178.494 176.300 0.151 0.000 1.127 361 R CA 2.075 58.240 56.100 0.109 0.000 0.968 361 R CB -0.782 29.563 30.300 0.075 0.000 0.861 361 R HN 0.673 nan 8.270 nan 0.000 0.440 362 Q N -1.039 118.921 119.800 0.268 0.000 2.050 362 Q HA -0.161 4.180 4.340 0.000 0.000 0.202 362 Q C 1.848 177.976 176.000 0.213 0.000 0.980 362 Q CA 1.945 57.913 55.803 0.274 0.000 0.840 362 Q CB -0.342 28.676 28.738 0.465 0.000 0.898 362 Q HN 0.409 nan 8.270 nan 0.000 0.424 363 F N 1.240 121.322 119.950 0.219 0.000 2.113 363 F HA -0.144 4.383 4.527 0.000 0.000 0.297 363 F C 2.068 177.832 175.800 -0.061 0.000 1.103 363 F CA 1.408 59.465 58.000 0.095 0.000 1.248 363 F CB -0.074 39.133 39.000 0.345 0.000 0.999 363 F HN -0.152 nan 8.300 nan 0.000 0.475 364 R N -0.867 119.444 120.500 -0.314 0.000 2.091 364 R HA -0.213 4.127 4.340 0.000 0.000 0.238 364 R C 2.452 178.477 176.300 -0.458 0.000 1.136 364 R CA 1.671 57.451 56.100 -0.534 0.000 0.959 364 R CB -0.991 29.137 30.300 -0.286 0.000 0.856 364 R HN 0.480 nan 8.270 nan 0.000 0.437 365 H N 0.579 119.457 119.070 -0.319 0.000 2.399 365 H HA -0.021 4.535 4.556 0.000 0.000 0.300 365 H C 0.928 176.111 175.328 -0.241 0.000 1.048 365 H CA 1.133 57.034 56.048 -0.244 0.000 1.370 365 H CB 0.408 30.086 29.762 -0.140 0.000 1.428 365 H HN 0.113 nan 8.280 nan 0.000 0.534 366 D N -0.215 120.138 120.400 -0.079 0.000 2.249 366 D HA -0.025 4.615 4.640 0.000 0.000 0.205 366 D C 2.035 178.129 176.300 -0.344 0.000 0.962 366 D CA 0.525 54.439 54.000 -0.143 0.000 0.860 366 D CB 0.571 41.305 40.800 -0.109 0.000 0.955 366 D HN 0.240 nan 8.370 nan 0.000 0.505 367 V N 0.130 119.732 119.914 -0.519 0.000 2.948 367 V HA 0.024 4.144 4.120 0.000 0.000 0.234 367 V C 1.955 177.731 176.094 -0.531 0.000 1.205 367 V CA 0.055 61.997 62.300 -0.596 0.000 1.234 367 V CB -0.009 31.337 31.823 -0.795 0.000 1.020 367 V HN 0.028 nan 8.190 nan 0.000 0.491 368 L N 1.019 121.740 121.223 -0.837 0.000 2.017 368 L HA -0.095 4.245 4.340 0.000 0.000 0.208 368 L C 2.526 179.207 176.870 -0.315 0.000 1.073 368 L CA 2.435 56.895 54.840 -0.634 0.000 0.745 368 L CB -0.677 40.779 42.059 -1.005 0.000 0.894 368 L HN 0.322 nan 8.230 nan 0.000 0.432 369 R N 0.185 120.447 120.500 -0.397 0.000 2.082 369 R HA -0.102 4.238 4.340 0.000 0.000 0.234 369 R C -0.585 175.678 176.300 -0.062 0.000 1.136 369 R CA 2.126 58.075 56.100 -0.251 0.000 0.935 369 R CB -1.854 28.227 30.300 -0.366 0.000 0.842 369 R HN 0.287 nan 8.270 nan 0.000 0.430 370 P HA -0.101 nan 4.420 nan 0.000 0.217 370 P C 1.006 178.326 177.300 0.034 0.000 1.150 370 P CA 1.007 64.074 63.100 -0.054 0.000 0.832 370 P CB -0.229 31.409 31.700 -0.103 0.000 0.787 371 F N -0.822 119.077 119.950 -0.085 0.000 2.134 371 F HA -0.155 4.372 4.527 0.000 0.000 0.299 371 F C 1.984 177.905 175.800 0.201 0.000 1.097 371 F CA 1.387 59.385 58.000 -0.004 0.000 1.264 371 F CB -0.859 38.112 39.000 -0.048 0.000 1.001 371 F HN -0.226 nan 8.300 nan 0.000 0.479 372 F N 0.986 120.923 119.950 -0.023 0.000 2.163 372 F HA -0.105 4.422 4.527 0.000 0.000 0.297 372 F C 2.321 178.155 175.800 0.058 0.000 1.094 372 F CA 1.570 59.562 58.000 -0.014 0.000 1.290 372 F CB -0.974 38.072 39.000 0.076 0.000 1.017 372 F HN -0.074 nan 8.300 nan 0.000 0.483 373 D N -0.366 120.181 120.400 0.245 0.000 2.123 373 D HA -0.224 4.416 4.640 0.000 0.000 0.196 373 D C 2.216 178.484 176.300 -0.054 0.000 0.992 373 D CA 1.118 55.192 54.000 0.124 0.000 0.833 373 D CB -0.504 40.337 40.800 0.069 0.000 0.954 373 D HN 0.331 nan 8.370 nan 0.000 0.455 374 Q N -0.874 118.826 119.800 -0.167 0.000 2.096 374 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 374 Q C 1.254 176.984 176.000 -0.450 0.000 0.982 374 Q CA 1.387 56.969 55.803 -0.369 0.000 0.850 374 Q CB -0.046 28.345 28.738 -0.579 0.000 0.901 374 Q HN 0.399 nan 8.270 nan 0.000 0.422 375 Y N -1.108 119.068 120.300 -0.207 0.000 2.478 375 Y HA 0.158 4.708 4.550 0.000 0.000 0.261 375 Y C 1.330 177.108 175.900 -0.204 0.000 1.127 375 Y CA 0.246 58.208 58.100 -0.231 0.000 1.288 375 Y CB 0.641 38.888 38.460 -0.354 0.000 1.084 375 Y HN 0.074 nan 8.280 nan 0.000 0.530 376 L N -1.930 119.263 121.223 -0.051 0.000 2.653 376 L HA 0.228 4.568 4.340 0.000 0.000 0.230 376 L C -0.007 176.807 176.870 -0.093 0.000 1.055 376 L CA 0.050 54.852 54.840 -0.063 0.000 0.880 376 L CB 0.436 42.493 42.059 -0.003 0.000 1.195 376 L HN -0.289 nan 8.230 nan 0.000 0.492 377 V N 1.168 121.023 119.914 -0.098 0.000 2.465 377 V HA 0.142 4.262 4.120 0.000 0.000 0.279 377 V C -0.497 175.535 176.094 -0.104 0.000 1.045 377 V CA -0.836 61.383 62.300 -0.134 0.000 0.938 377 V CB 1.234 32.976 31.823 -0.136 0.000 0.986 377 V HN 0.093 nan 8.190 nan 0.000 0.467 378 D N 4.179 124.520 120.400 -0.099 0.000 2.472 378 D HA 0.276 4.916 4.640 0.000 0.000 0.248 378 D C 1.271 177.529 176.300 -0.071 0.000 1.174 378 D CA 1.502 55.455 54.000 -0.078 0.000 0.883 378 D CB 0.895 41.652 40.800 -0.071 0.000 1.149 378 D HN 0.992 nan 8.370 nan 0.000 0.488 379 G N 1.659 110.420 108.800 -0.066 0.000 2.168 379 G HA2 -0.233 3.727 3.960 0.000 0.000 0.263 379 G HA3 -0.233 3.727 3.960 0.000 0.000 0.263 379 G C 0.577 175.438 174.900 -0.066 0.000 0.977 379 G CA 0.285 45.349 45.100 -0.060 0.000 0.659 379 G HN 0.869 nan 8.290 nan 0.000 0.533 380 A N 0.890 123.662 122.820 -0.079 0.000 2.483 380 A HA 0.616 4.937 4.320 0.000 0.000 0.238 380 A C -0.435 177.094 177.584 -0.092 0.000 1.070 380 A CA -0.013 51.975 52.037 -0.083 0.000 0.770 380 A CB 0.209 19.155 19.000 -0.090 0.000 1.008 380 A HN 0.400 nan 8.150 nan 0.000 0.497 381 P HA 0.203 nan 4.420 nan 0.000 0.276 381 P C -0.535 176.704 177.300 -0.102 0.000 1.261 381 P CA -0.656 62.397 63.100 -0.078 0.000 0.800 381 P CB 0.508 32.174 31.700 -0.058 0.000 1.066 382 K N 0.463 120.810 120.400 -0.089 0.000 2.401 382 K HA 0.370 4.690 4.320 0.000 0.000 0.278 382 K C -0.343 176.212 176.600 -0.075 0.000 1.018 382 K CA -0.366 55.863 56.287 -0.096 0.000 0.981 382 K CB 0.165 32.631 32.500 -0.057 0.000 0.933 382 K HN 0.552 nan 8.250 nan 0.000 0.477 383 A N 3.368 126.141 122.820 -0.079 0.000 2.306 383 A HA 0.136 4.456 4.320 0.000 0.000 0.314 383 A C -0.446 177.129 177.584 -0.016 0.000 1.164 383 A CA -0.602 51.405 52.037 -0.050 0.000 0.822 383 A CB 0.883 19.861 19.000 -0.037 0.000 1.130 383 A HN 0.830 nan 8.150 nan 0.000 0.496 384 D N 2.106 122.490 120.400 -0.027 0.000 2.845 384 D HA 0.179 4.819 4.640 0.000 0.000 0.235 384 D C -0.151 176.135 176.300 -0.024 0.000 1.158 384 D CA 0.219 54.215 54.000 -0.007 0.000 0.990 384 D CB -0.502 40.289 40.800 -0.015 0.000 1.094 384 D HN 0.335 nan 8.370 nan 0.000 0.486 385 T N 3.760 118.315 114.554 0.002 0.000 2.779 385 T HA 0.228 4.578 4.350 0.000 0.000 0.296 385 T C -2.180 172.567 174.700 0.078 0.000 0.938 385 T CA -1.150 60.914 62.100 -0.061 0.000 1.119 385 T CB 1.108 69.874 68.868 -0.171 0.000 0.891 385 T HN 0.275 nan 8.240 nan 0.000 0.526 386 P HA 0.223 nan 4.420 nan 0.000 0.276 386 P C -2.211 175.262 177.300 0.288 0.000 1.243 386 P CA -1.754 61.426 63.100 0.133 0.000 0.768 386 P CB 0.802 32.562 31.700 0.100 0.000 0.856 387 P HA -0.129 nan 4.420 nan 0.000 0.216 387 P C 0.064 177.496 177.300 0.219 0.000 1.150 387 P CA 1.405 64.627 63.100 0.203 0.000 0.843 387 P CB 0.209 31.968 31.700 0.099 0.000 0.787 388 V N -0.809 119.217 119.914 0.186 0.000 2.623 388 V HA 0.351 4.471 4.120 0.000 0.000 0.304 388 V C -1.095 175.108 176.094 0.182 0.000 1.054 388 V CA -0.599 61.764 62.300 0.105 0.000 0.882 388 V CB 2.100 33.967 31.823 0.073 0.000 1.002 388 V HN -0.184 nan 8.190 nan 0.000 0.424 389 F N 6.552 126.467 119.950 -0.059 0.000 2.430 389 F HA 0.730 5.257 4.527 0.000 0.000 0.362 389 F C -0.634 175.195 175.800 0.049 0.000 1.103 389 F CA -1.101 56.881 58.000 -0.031 0.000 1.045 389 F CB 1.070 39.983 39.000 -0.145 0.000 1.276 389 F HN 0.447 nan 8.300 nan 0.000 0.444 390 I N 6.159 126.666 120.570 -0.105 0.000 2.533 390 I HA 0.342 4.512 4.170 0.000 0.000 0.290 390 I C -1.725 174.183 176.117 -0.347 0.000 1.056 390 I CA -0.865 60.255 61.300 -0.300 0.000 1.057 390 I CB 1.373 38.972 38.000 -0.669 0.000 1.240 390 I HN 0.491 nan 8.210 nan 0.000 0.423 391 Y N 7.315 127.120 120.300 -0.825 0.000 2.319 391 Y HA 0.293 4.843 4.550 0.000 0.000 0.328 391 Y C 0.191 175.634 175.900 -0.761 0.000 1.133 391 Y CA 0.046 57.498 58.100 -1.081 0.000 1.265 391 Y CB 0.719 38.195 38.460 -1.640 0.000 1.218 391 Y HN 0.535 nan 8.280 nan 0.000 0.508 392 N N 3.311 121.401 118.700 -1.017 0.000 2.437 392 N HA 0.018 4.758 4.740 0.000 0.000 0.243 392 N C 0.523 175.639 175.510 -0.657 0.000 1.041 392 N CA 0.275 52.874 53.050 -0.752 0.000 0.940 392 N CB 1.108 39.084 38.487 -0.851 0.000 1.133 392 N HN 0.879 nan 8.380 nan 0.000 0.506 393 T N -0.205 114.172 114.554 -0.295 0.000 3.072 393 T HA 0.031 4.381 4.350 0.000 0.000 0.266 393 T C 1.514 176.178 174.700 -0.061 0.000 1.127 393 T CA 0.778 62.893 62.100 0.025 0.000 1.107 393 T CB 0.074 69.035 68.868 0.154 0.000 0.910 393 T HN 0.414 nan 8.240 nan 0.000 0.513 394 G N 1.084 109.549 108.800 -0.558 0.000 2.608 394 G HA2 0.125 4.085 3.960 0.000 0.000 0.210 394 G HA3 0.125 4.085 3.960 0.000 0.000 0.210 394 G C 1.386 176.013 174.900 -0.456 0.000 1.139 394 G CA -0.146 44.476 45.100 -0.797 0.000 0.812 394 G HN 0.566 nan 8.290 nan 0.000 0.529 395 E N 0.360 120.288 120.200 -0.454 0.000 2.452 395 E HA 0.077 4.427 4.350 0.000 0.000 0.197 395 E C 0.003 176.439 176.600 -0.274 0.000 1.022 395 E CA -0.383 55.828 56.400 -0.315 0.000 0.890 395 E CB 0.281 29.807 29.700 -0.291 0.000 0.918 395 E HN 0.144 nan 8.360 nan 0.000 0.496 396 N N 2.025 120.479 118.700 -0.410 0.000 2.681 396 N HA -0.153 4.587 4.740 0.000 0.000 0.259 396 N C -1.388 173.866 175.510 -0.427 0.000 1.066 396 N CA 1.427 54.303 53.050 -0.290 0.000 0.717 396 N CB -1.368 37.165 38.487 0.078 0.000 0.885 396 N HN 0.507 nan 8.380 nan 0.000 0.547 397 H N -3.612 114.855 119.070 -1.005 0.000 3.068 397 H HA 0.496 5.052 4.556 0.000 0.000 0.342 397 H C -0.985 173.781 175.328 -0.936 0.000 1.284 397 H CA -0.910 54.712 56.048 -0.710 0.000 1.181 397 H CB -0.005 29.589 29.762 -0.280 0.000 1.898 397 H HN 0.100 nan 8.280 nan 0.000 0.540 398 W N 1.117 122.249 121.300 -0.280 0.000 2.150 398 W HA 0.390 5.050 4.660 0.000 0.000 0.341 398 W C -0.359 176.091 176.519 -0.115 0.000 1.276 398 W CA 0.410 57.558 57.345 -0.330 0.000 1.238 398 W CB 0.767 30.052 29.460 -0.292 0.000 1.128 398 W HN 0.517 nan 8.180 nan 0.000 0.581 399 D N 1.274 121.748 120.400 0.125 0.000 2.505 399 D HA 0.312 4.952 4.640 0.000 0.000 0.249 399 D C -0.786 175.632 176.300 0.196 0.000 1.082 399 D CA -0.808 53.276 54.000 0.139 0.000 0.839 399 D CB 1.451 42.282 40.800 0.051 0.000 1.317 399 D HN 0.128 nan 8.370 nan 0.000 0.497 400 R N 2.178 122.812 120.500 0.222 0.000 2.239 400 R HA 0.549 4.889 4.340 0.000 0.000 0.332 400 R C -0.421 175.983 176.300 0.173 0.000 0.988 400 R CA -0.377 55.868 56.100 0.242 0.000 0.859 400 R CB 0.992 31.420 30.300 0.214 0.000 1.148 400 R HN 0.257 nan 8.270 nan 0.000 0.482 401 L N 1.713 123.042 121.223 0.176 0.000 2.301 401 L HA 0.485 4.825 4.340 0.000 0.000 0.264 401 L C 0.885 177.850 176.870 0.158 0.000 1.016 401 L CA -1.054 53.885 54.840 0.164 0.000 0.821 401 L CB 1.635 43.819 42.059 0.208 0.000 1.346 401 L HN 0.349 nan 8.230 nan 0.000 0.429 402 K N 0.374 120.857 120.400 0.139 0.000 2.356 402 K HA 0.420 4.740 4.320 0.000 0.000 0.195 402 K C -0.006 176.681 176.600 0.145 0.000 1.037 402 K CA 0.297 56.658 56.287 0.123 0.000 1.014 402 K CB 0.939 33.493 32.500 0.091 0.000 0.815 402 K HN 0.654 nan 8.250 nan 0.000 0.507 403 A N -0.095 122.834 122.820 0.181 0.000 2.602 403 A HA 0.663 4.983 4.320 0.000 0.000 0.290 403 A C -1.995 175.786 177.584 0.327 0.000 1.114 403 A CA -0.729 51.443 52.037 0.225 0.000 0.683 403 A CB 1.508 20.588 19.000 0.133 0.000 1.281 403 A HN 0.200 nan 8.150 nan 0.000 0.416 404 W N 2.017 123.380 121.300 0.106 0.000 3.479 404 W HA 0.506 5.166 4.660 0.000 0.000 0.304 404 W C -2.919 173.651 176.519 0.086 0.000 1.243 404 W CA -1.129 56.250 57.345 0.057 0.000 1.202 404 W CB 1.682 31.133 29.460 -0.015 0.000 1.346 404 W HN 0.783 nan 8.180 nan 0.000 0.539 405 P HA 0.391 nan 4.420 nan 0.000 0.276 405 P C 0.370 177.222 177.300 -0.748 0.000 1.261 405 P CA -0.068 62.215 63.100 -1.361 0.000 0.800 405 P CB 1.434 32.537 31.700 -0.996 0.000 1.066 406 R N -0.671 119.306 120.500 -0.872 0.000 2.210 406 R HA 0.168 4.508 4.340 0.000 0.000 0.203 406 R C 0.833 176.955 176.300 -0.297 0.000 1.010 406 R CA 0.517 56.377 56.100 -0.399 0.000 1.008 406 R CB 0.078 30.204 30.300 -0.290 0.000 0.923 406 R HN 0.433 nan 8.270 nan 0.000 0.469 407 S N -0.108 115.379 115.700 -0.355 0.000 2.548 407 S HA 0.549 5.019 4.470 0.000 0.000 0.276 407 S C -0.873 173.605 174.600 -0.204 0.000 1.129 407 S CA -0.840 57.229 58.200 -0.219 0.000 0.931 407 S CB 1.176 64.279 63.200 -0.162 0.000 1.068 407 S HN 0.368 nan 8.310 nan 0.000 0.480 408 c N 2.139 120.658 118.600 -0.135 0.000 3.284 408 c HA 0.619 5.189 4.570 0.000 0.000 0.348 408 c C 0.988 175.044 174.090 -0.056 0.000 1.448 408 c CA -0.593 55.678 56.329 -0.097 0.000 1.223 408 c CB 0.141 42.586 42.510 -0.109 0.000 1.588 408 c HN 0.678 nan 8.230 nan 0.000 0.451 409 D N 1.493 121.876 120.400 -0.028 0.000 2.123 409 D HA 0.009 4.649 4.640 0.000 0.000 0.196 409 D C 0.474 176.761 176.300 -0.022 0.000 0.992 409 D CA 2.065 56.059 54.000 -0.010 0.000 0.833 409 D CB -0.037 40.775 40.800 0.019 0.000 0.954 409 D HN 0.800 nan 8.370 nan 0.000 0.455 410 K N -3.677 116.707 120.400 -0.026 0.000 2.572 410 K HA 0.521 4.841 4.320 0.000 0.000 0.263 410 K C 0.270 176.850 176.600 -0.033 0.000 0.932 410 K CA -0.504 55.767 56.287 -0.027 0.000 0.838 410 K CB 2.018 34.508 32.500 -0.016 0.000 1.366 410 K HN -0.032 nan 8.250 nan 0.000 0.425 411 G N 0.387 109.166 108.800 -0.035 0.000 2.179 411 G HA2 -0.208 3.752 3.960 0.000 0.000 0.220 411 G HA3 -0.208 3.752 3.960 0.000 0.000 0.220 411 G C -0.015 174.857 174.900 -0.046 0.000 0.990 411 G CA 0.004 45.083 45.100 -0.035 0.000 0.646 411 G HN 0.721 nan 8.290 nan 0.000 0.517 412 c N -0.037 118.527 118.600 -0.061 0.000 2.407 412 c HA 0.816 5.386 4.570 0.000 0.000 0.366 412 c C 2.320 176.369 174.090 -0.068 0.000 1.213 412 c CA 0.260 56.541 56.329 -0.080 0.000 2.011 412 c CB 1.193 43.630 42.510 -0.121 0.000 2.306 412 c HN 0.899 nan 8.230 nan 0.000 0.527 413 A N 0.622 123.400 122.820 -0.071 0.000 1.978 413 A HA 0.308 4.628 4.320 0.000 0.000 0.220 413 A C 1.027 178.575 177.584 -0.061 0.000 1.170 413 A CA 2.025 54.029 52.037 -0.055 0.000 0.636 413 A CB -0.374 18.597 19.000 -0.048 0.000 0.810 413 A HN 1.179 nan 8.150 nan 0.000 0.448 414 A N -1.875 120.897 122.820 -0.080 0.000 2.384 414 A HA 0.663 4.983 4.320 0.000 0.000 0.312 414 A C -0.234 177.302 177.584 -0.080 0.000 1.113 414 A CA -0.305 51.685 52.037 -0.078 0.000 0.779 414 A CB 0.976 19.925 19.000 -0.085 0.000 1.307 414 A HN 0.124 nan 8.150 nan 0.000 0.436 415 T N 1.584 116.095 114.554 -0.072 0.000 2.855 415 T HA 0.544 4.894 4.350 0.000 0.000 0.281 415 T C 0.459 175.121 174.700 -0.062 0.000 1.007 415 T CA -0.111 61.951 62.100 -0.064 0.000 1.009 415 T CB 1.238 70.073 68.868 -0.055 0.000 0.983 415 T HN 1.029 nan 8.240 nan 0.000 0.455 416 S N 2.802 118.473 115.700 -0.048 0.000 2.572 416 S HA 0.379 4.850 4.470 0.000 0.000 0.279 416 S C -0.418 174.164 174.600 -0.029 0.000 1.341 416 S CA -0.530 57.654 58.200 -0.027 0.000 1.043 416 S CB 0.286 63.484 63.200 -0.004 0.000 0.887 416 S HN 0.589 nan 8.310 nan 0.000 0.516 417 K N 2.046 122.445 120.400 -0.003 0.000 2.345 417 K HA 0.497 4.818 4.320 0.000 0.000 0.255 417 K C -2.992 173.650 176.600 0.070 0.000 0.934 417 K CA -2.259 54.030 56.287 0.003 0.000 0.801 417 K CB 1.735 34.189 32.500 -0.078 0.000 1.137 417 K HN 0.380 nan 8.250 nan 0.000 0.424 418 P HA 0.017 nan 4.420 nan 0.000 0.271 418 P C -1.121 175.980 177.300 -0.332 0.000 1.226 418 P CA -0.466 62.413 63.100 -0.369 0.000 0.765 418 P CB 0.466 31.527 31.700 -1.065 0.000 0.835 419 L N 5.956 127.002 121.223 -0.296 0.000 2.297 419 L HA 0.363 4.703 4.340 0.000 0.000 0.277 419 L C -1.054 175.627 176.870 -0.316 0.000 1.040 419 L CA -0.716 53.874 54.840 -0.416 0.000 0.867 419 L CB -0.532 41.273 42.059 -0.422 0.000 1.244 419 L HN 0.213 nan 8.230 nan 0.000 0.433 420 Y N 4.460 124.683 120.300 -0.128 0.000 2.377 420 Y HA 0.301 4.851 4.550 0.000 0.000 0.330 420 Y C 0.152 175.965 175.900 -0.146 0.000 1.108 420 Y CA -0.312 57.742 58.100 -0.076 0.000 1.308 420 Y CB 0.568 38.986 38.460 -0.070 0.000 1.216 420 Y HN 0.369 nan 8.280 nan 0.000 0.518 421 L N 4.518 125.700 121.223 -0.068 0.000 2.380 421 L HA 0.191 4.532 4.340 0.000 0.000 0.273 421 L C -0.034 176.777 176.870 -0.098 0.000 1.138 421 L CA -0.041 54.587 54.840 -0.353 0.000 0.832 421 L CB 0.337 41.870 42.059 -0.875 0.000 1.124 421 L HN 0.573 nan 8.230 nan 0.000 0.454 422 Q N 1.747 121.584 119.800 0.062 0.000 2.433 422 Q HA 0.687 5.028 4.340 0.000 0.000 0.279 422 Q C -0.580 175.576 176.000 0.259 0.000 1.105 422 Q CA -0.990 54.898 55.803 0.141 0.000 0.815 422 Q CB 1.977 30.776 28.738 0.103 0.000 1.403 422 Q HN 0.684 nan 8.270 nan 0.000 0.435 423 A N -0.129 122.781 122.820 0.150 0.000 2.445 423 A HA 0.483 4.803 4.320 0.000 0.000 0.242 423 A C 1.045 178.676 177.584 0.079 0.000 1.075 423 A CA 0.931 53.037 52.037 0.114 0.000 0.777 423 A CB -0.460 18.560 19.000 0.033 0.000 1.013 423 A HN 1.102 nan 8.150 nan 0.000 0.493 424 G N 0.048 108.867 108.800 0.032 0.000 2.143 424 G HA2 0.200 4.160 3.960 0.000 0.000 0.248 424 G HA3 0.200 4.160 3.960 0.000 0.000 0.248 424 G C 1.531 176.415 174.900 -0.028 0.000 0.991 424 G CA 0.852 45.947 45.100 -0.008 0.000 0.689 424 G HN 2.836 nan 8.290 nan 0.000 0.522 425 G N -1.125 107.641 108.800 -0.056 0.000 2.221 425 G HA2 -0.259 3.701 3.960 0.000 0.000 0.265 425 G HA3 -0.259 3.701 3.960 0.000 0.000 0.265 425 G C 0.289 175.214 174.900 0.041 0.000 1.041 425 G CA 1.402 46.392 45.100 -0.184 0.000 0.807 425 G HN 0.941 nan 8.290 nan 0.000 0.502 426 K N -1.384 119.125 120.400 0.181 0.000 2.210 426 K HA 0.884 5.204 4.320 0.000 0.000 0.236 426 K C -0.538 176.182 176.600 0.199 0.000 1.016 426 K CA -1.024 55.350 56.287 0.145 0.000 0.913 426 K CB 1.613 34.163 32.500 0.084 0.000 1.141 426 K HN 0.248 nan 8.250 nan 0.000 0.462 427 L N 0.353 121.628 121.223 0.086 0.000 2.565 427 L HA 0.371 4.711 4.340 0.000 0.000 0.261 427 L C -1.638 175.193 176.870 -0.066 0.000 0.932 427 L CA 0.161 55.008 54.840 0.011 0.000 0.878 427 L CB 1.994 44.054 42.059 0.001 0.000 1.333 427 L HN 0.849 nan 8.230 nan 0.000 0.409 428 S N 2.208 117.843 115.700 -0.108 0.000 2.615 428 S HA 0.501 4.972 4.470 0.000 0.000 0.268 428 S C -0.099 174.415 174.600 -0.144 0.000 1.146 428 S CA -0.622 57.496 58.200 -0.136 0.000 0.818 428 S CB 0.457 63.659 63.200 0.004 0.000 1.111 428 S HN 0.339 nan 8.310 nan 0.000 0.465 429 F N 0.983 120.978 119.950 0.075 0.000 2.780 429 F HA 0.302 4.829 4.527 0.000 0.000 0.299 429 F C 1.435 177.345 175.800 0.184 0.000 1.146 429 F CA 0.201 58.260 58.000 0.098 0.000 1.428 429 F CB 0.135 39.148 39.000 0.023 0.000 1.115 429 F HN 0.380 nan 8.300 nan 0.000 0.583 430 Q N 1.639 121.586 119.800 0.245 0.000 2.267 430 Q HA 0.247 4.587 4.340 0.000 0.000 0.255 430 Q C -2.283 173.642 176.000 -0.125 0.000 0.923 430 Q CA -2.138 53.718 55.803 0.087 0.000 0.925 430 Q CB 0.831 29.589 28.738 0.033 0.000 1.195 430 Q HN -0.015 nan 8.270 nan 0.000 0.417 431 P HA 0.033 nan 4.420 nan 0.000 0.266 431 P C -2.368 174.635 177.300 -0.495 0.000 1.193 431 P CA -0.828 61.699 63.100 -0.955 0.000 0.770 431 P CB -0.314 31.027 31.700 -0.599 0.000 0.836 432 P HA -0.028 nan 4.420 nan 0.000 0.265 432 P C -0.351 176.865 177.300 -0.140 0.000 1.193 432 P CA 0.129 63.110 63.100 -0.199 0.000 0.765 432 P CB 0.111 31.734 31.700 -0.129 0.000 0.823 433 V N 0.550 120.413 119.914 -0.086 0.000 3.036 433 V HA 0.779 4.899 4.120 0.000 0.000 0.308 433 V C 0.245 176.315 176.094 -0.041 0.000 1.070 433 V CA -0.996 61.268 62.300 -0.061 0.000 1.056 433 V CB 0.791 32.587 31.823 -0.044 0.000 1.084 433 V HN 0.625 nan 8.190 nan 0.000 0.471 434 A N 1.624 124.425 122.820 -0.033 0.000 2.272 434 A HA 0.708 5.028 4.320 0.000 0.000 0.275 434 A C 1.389 178.963 177.584 -0.017 0.000 1.096 434 A CA 0.113 52.138 52.037 -0.020 0.000 0.822 434 A CB 0.061 19.051 19.000 -0.017 0.000 1.088 434 A HN 2.783 nan 8.150 nan 0.000 0.495 435 G N -1.214 107.578 108.800 -0.013 0.000 2.176 435 G HA2 -0.190 3.770 3.960 0.000 0.000 0.253 435 G HA3 -0.190 3.770 3.960 0.000 0.000 0.253 435 G C 0.158 175.046 174.900 -0.020 0.000 0.979 435 G CA 0.660 45.751 45.100 -0.015 0.000 0.641 435 G HN 0.900 nan 8.290 nan 0.000 0.530 436 Q N -0.264 119.522 119.800 -0.022 0.000 2.286 436 Q HA 0.758 5.098 4.340 0.000 0.000 0.250 436 Q C 0.484 176.453 176.000 -0.053 0.000 1.021 436 Q CA -0.463 55.321 55.803 -0.032 0.000 0.930 436 Q CB 1.374 30.099 28.738 -0.022 0.000 1.266 436 Q HN 0.770 nan 8.270 nan 0.000 0.491 437 A N 0.140 122.908 122.820 -0.087 0.000 2.511 437 A HA 0.311 4.631 4.320 0.000 0.000 0.242 437 A C 1.079 178.570 177.584 -0.154 0.000 1.069 437 A CA 0.446 52.377 52.037 -0.176 0.000 0.763 437 A CB -0.161 18.695 19.000 -0.239 0.000 1.001 437 A HN 0.892 nan 8.150 nan 0.000 0.498 438 G N 1.071 109.762 108.800 -0.180 0.000 2.534 438 G HA2 0.319 4.279 3.960 0.000 0.000 0.217 438 G HA3 0.319 4.279 3.960 0.000 0.000 0.217 438 G C 0.186 175.147 174.900 0.102 0.000 1.128 438 G CA 1.144 46.265 45.100 0.036 0.000 0.784 438 G HN 1.118 nan 8.290 nan 0.000 0.542 439 F N -2.579 117.316 119.950 -0.090 0.000 2.773 439 F HA 0.681 5.208 4.527 -0.000 0.000 0.314 439 F C -1.326 174.427 175.800 -0.078 0.000 1.160 439 F CA -1.901 55.969 58.000 -0.216 0.000 0.920 439 F CB 0.969 39.526 39.000 -0.739 0.000 1.323 439 F HN -0.249 nan 8.300 nan 0.000 0.457 440 E N 1.193 121.561 120.200 0.281 0.000 2.183 440 E HA 0.321 4.671 4.350 0.000 0.000 0.271 440 E C -1.487 175.340 176.600 0.377 0.000 0.919 440 E CA -0.601 55.954 56.400 0.258 0.000 0.781 440 E CB 2.702 32.562 29.700 0.266 0.000 1.140 440 E HN 0.780 nan 8.360 nan 0.000 0.402 441 E N 2.568 122.969 120.200 0.335 0.000 2.227 441 E HA 0.454 4.804 4.350 0.000 0.000 0.268 441 E C -1.574 175.210 176.600 0.306 0.000 0.907 441 E CA -0.741 55.835 56.400 0.293 0.000 0.786 441 E CB 1.225 31.104 29.700 0.297 0.000 1.191 441 E HN 0.481 nan 8.360 nan 0.000 0.411 442 Y N -0.215 120.150 120.300 0.110 0.000 2.558 442 Y HA 0.525 5.075 4.550 0.000 0.000 0.333 442 Y C -1.902 174.041 175.900 0.071 0.000 1.125 442 Y CA -1.204 56.944 58.100 0.080 0.000 1.039 442 Y CB 0.664 39.170 38.460 0.077 0.000 1.331 442 Y HN 0.151 nan 8.280 nan 0.000 0.456 443 V N 2.683 122.667 119.914 0.117 0.000 2.439 443 V HA 0.501 4.621 4.120 0.000 0.000 0.282 443 V C -0.120 176.035 176.094 0.101 0.000 1.039 443 V CA -0.423 61.889 62.300 0.020 0.000 0.913 443 V CB 1.437 33.284 31.823 0.039 0.000 0.983 443 V HN 0.829 nan 8.190 nan 0.000 0.460 444 S N 3.149 118.854 115.700 0.008 0.000 2.438 444 S HA 0.334 4.804 4.470 0.000 0.000 0.316 444 S C -0.749 173.860 174.600 0.015 0.000 1.084 444 S CA -0.628 57.606 58.200 0.057 0.000 1.107 444 S CB 0.582 63.780 63.200 -0.003 0.000 0.981 444 S HN 0.831 nan 8.310 nan 0.000 0.466 445 D N 5.526 125.944 120.400 0.030 0.000 2.392 445 D HA 0.450 5.091 4.640 0.000 0.000 0.228 445 D C -1.786 174.503 176.300 -0.019 0.000 1.074 445 D CA -2.280 51.726 54.000 0.009 0.000 0.838 445 D CB 1.871 42.682 40.800 0.018 0.000 1.067 445 D HN 0.214 nan 8.370 nan 0.000 0.511 446 P HA -0.065 nan 4.420 nan 0.000 0.219 446 P C 0.905 178.095 177.300 -0.183 0.000 1.146 446 P CA 0.893 63.951 63.100 -0.070 0.000 0.808 446 P CB 0.259 32.011 31.700 0.086 0.000 0.779 447 A N -0.739 122.009 122.820 -0.119 0.000 2.119 447 A HA -0.076 4.244 4.320 0.000 0.000 0.217 447 A C 1.129 178.649 177.584 -0.108 0.000 1.153 447 A CA 1.183 53.138 52.037 -0.136 0.000 0.692 447 A CB -0.558 18.402 19.000 -0.066 0.000 0.799 447 A HN 0.166 nan 8.150 nan 0.000 0.458 448 K N 0.503 120.864 120.400 -0.066 0.000 2.920 448 K HA 0.253 4.573 4.320 0.000 0.000 0.175 448 K C -3.034 173.588 176.600 0.036 0.000 1.099 448 K CA -1.634 54.668 56.287 0.026 0.000 0.939 448 K CB 1.710 34.242 32.500 0.053 0.000 1.148 448 K HN 0.216 nan 8.250 nan 0.000 0.613 449 P HA 0.082 nan 4.420 nan 0.000 0.274 449 P C 0.016 177.440 177.300 0.207 0.000 1.237 449 P CA -0.447 62.636 63.100 -0.028 0.000 0.793 449 P CB 1.042 32.536 31.700 -0.344 0.000 0.977 450 V N 3.825 123.852 119.914 0.189 0.000 2.508 450 V HA 0.145 4.265 4.120 0.000 0.000 0.281 450 V C -1.672 174.631 176.094 0.348 0.000 1.041 450 V CA -1.318 61.109 62.300 0.211 0.000 1.016 450 V CB 0.244 32.138 31.823 0.117 0.000 0.984 450 V HN 0.603 nan 8.190 nan 0.000 0.478 451 P HA 0.108 nan 4.420 nan 0.000 0.276 451 P C 0.368 177.919 177.300 0.418 0.000 1.230 451 P CA -0.284 63.094 63.100 0.462 0.000 0.776 451 P CB 0.702 32.590 31.700 0.314 0.000 0.888 452 F N 3.087 123.154 119.950 0.196 0.000 2.558 452 F HA 0.171 4.698 4.527 0.000 0.000 0.298 452 F C 0.215 176.148 175.800 0.221 0.000 1.119 452 F CA -0.037 58.038 58.000 0.125 0.000 1.451 452 F CB -0.476 38.375 39.000 -0.248 0.000 1.091 452 F HN 0.128 nan 8.300 nan 0.000 0.563 453 V N -4.632 114.902 119.914 -0.635 0.000 3.147 453 V HA 0.614 4.734 4.120 0.000 0.000 0.306 453 V C -3.013 172.580 176.094 -0.835 0.000 1.209 453 V CA -2.975 58.757 62.300 -0.947 0.000 1.023 453 V CB 1.157 32.323 31.823 -1.095 0.000 1.059 453 V HN -0.263 nan 8.190 nan 0.000 0.435 454 P HA 0.240 nan 4.420 nan 0.000 0.265 454 P C -0.448 176.631 177.300 -0.368 0.000 1.193 454 P CA 0.178 62.893 63.100 -0.642 0.000 0.765 454 P CB 0.269 31.606 31.700 -0.605 0.000 0.823 455 R N 3.895 124.249 120.500 -0.243 0.000 2.582 455 R HA 0.302 4.643 4.340 0.000 0.000 0.271 455 R C -1.641 174.567 176.300 -0.154 0.000 1.078 455 R CA -1.286 54.685 56.100 -0.215 0.000 1.127 455 R CB -0.406 29.737 30.300 -0.263 0.000 1.038 455 R HN 0.471 nan 8.270 nan 0.000 0.500 456 P HA 0.114 nan 4.420 nan 0.000 0.278 456 P C -0.791 176.384 177.300 -0.208 0.000 1.238 456 P CA -0.366 62.659 63.100 -0.125 0.000 0.794 456 P CB 0.923 32.603 31.700 -0.034 0.000 0.955 457 V N 2.861 122.631 119.914 -0.239 0.000 2.383 457 V HA 0.208 4.328 4.120 0.000 0.000 0.275 457 V C 0.182 176.037 176.094 -0.399 0.000 1.036 457 V CA 0.040 62.140 62.300 -0.334 0.000 0.889 457 V CB 0.926 32.538 31.823 -0.352 0.000 0.985 457 V HN 0.592 nan 8.190 nan 0.000 0.459 458 D N 3.709 123.900 120.400 -0.348 0.000 2.440 458 D HA 0.347 4.987 4.640 0.000 0.000 0.252 458 D C 0.499 176.727 176.300 -0.121 0.000 1.180 458 D CA -0.555 53.271 54.000 -0.289 0.000 0.894 458 D CB 0.967 41.605 40.800 -0.269 0.000 1.111 458 D HN 0.245 nan 8.370 nan 0.000 0.544 459 F N 2.259 122.160 119.950 -0.081 0.000 2.250 459 F HA -0.054 4.473 4.527 0.000 0.000 0.301 459 F C 2.420 178.149 175.800 -0.119 0.000 1.077 459 F CA 1.060 58.978 58.000 -0.138 0.000 1.348 459 F CB -0.647 38.220 39.000 -0.222 0.000 1.040 459 F HN 0.533 nan 8.300 nan 0.000 0.509 460 A N -1.031 121.853 122.820 0.106 0.000 2.014 460 A HA -0.140 4.180 4.320 0.000 0.000 0.218 460 A C 0.926 178.557 177.584 0.077 0.000 1.163 460 A CA 0.805 52.883 52.037 0.068 0.000 0.652 460 A CB -0.696 18.339 19.000 0.059 0.000 0.808 460 A HN 0.174 nan 8.150 nan 0.000 0.449 461 D N 0.190 120.638 120.400 0.080 0.000 2.346 461 D HA 0.060 4.701 4.640 0.000 0.000 0.267 461 D C 1.205 177.594 176.300 0.149 0.000 1.320 461 D CA -0.082 53.971 54.000 0.089 0.000 0.951 461 D CB 0.280 41.115 40.800 0.060 0.000 1.079 461 D HN 0.093 nan 8.370 nan 0.000 0.509 462 R N 2.789 123.370 120.500 0.134 0.000 2.120 462 R HA -0.032 4.308 4.340 0.000 0.000 0.234 462 R C 0.947 177.347 176.300 0.167 0.000 1.123 462 R CA 0.554 56.759 56.100 0.175 0.000 0.975 462 R CB -0.860 29.501 30.300 0.100 0.000 0.866 462 R HN 0.484 nan 8.270 nan 0.000 0.446 466 T N -0.560 114.050 114.554 0.093 0.000 2.962 466 T HA -0.091 4.259 4.350 0.000 0.000 0.270 466 T C 1.297 175.956 174.700 -0.069 0.000 1.088 466 T CA 2.202 64.265 62.100 -0.061 0.000 1.127 466 T CB -0.551 68.332 68.868 0.025 0.000 0.883 466 T HN 0.193 nan 8.240 nan 0.000 0.493 467 T N -2.315 112.241 114.554 0.004 0.000 3.085 467 T HA 0.167 4.517 4.350 0.000 0.000 0.264 467 T C 1.573 176.285 174.700 0.019 0.000 1.019 467 T CA -0.413 61.665 62.100 -0.036 0.000 0.910 467 T CB -0.631 68.226 68.868 -0.018 0.000 1.059 467 T HN 0.717 nan 8.240 nan 0.000 0.542 468 W N 1.660 122.932 121.300 -0.045 0.000 2.363 468 W HA 0.023 4.683 4.660 0.000 0.000 0.296 468 W C 0.779 177.332 176.519 0.056 0.000 1.212 468 W CA 0.019 57.374 57.345 0.017 0.000 1.260 468 W CB -0.780 28.742 29.460 0.104 0.000 1.131 468 W HN 0.242 nan 8.180 nan 0.000 0.530 469 L N 1.861 122.617 121.223 -0.779 0.000 2.275 469 L HA -0.152 4.188 4.340 0.000 0.000 0.215 469 L C 2.328 178.946 176.870 -0.419 0.000 1.119 469 L CA 1.314 55.661 54.840 -0.821 0.000 0.790 469 L CB -0.458 41.186 42.059 -0.691 0.000 0.919 469 L HN 0.019 nan 8.230 nan 0.000 0.443 470 V N -5.534 114.133 119.914 -0.411 0.000 3.578 470 V HA 0.146 4.266 4.120 0.000 0.000 0.290 470 V C 1.112 177.181 176.094 -0.041 0.000 1.376 470 V CA -0.479 61.579 62.300 -0.404 0.000 1.083 470 V CB -0.697 30.677 31.823 -0.748 0.000 0.911 470 V HN 0.214 nan 8.190 nan 0.000 0.433 471 H N 2.495 121.537 119.070 -0.048 0.000 2.897 471 H HA 0.154 4.710 4.556 0.000 0.000 0.347 471 H C -0.271 175.026 175.328 -0.052 0.000 1.068 471 H CA 0.815 56.861 56.048 -0.003 0.000 1.426 471 H CB 1.145 30.901 29.762 -0.011 0.000 1.410 471 H HN 0.480 nan 8.280 nan 0.000 0.597 472 D N 2.801 122.999 120.400 -0.337 0.000 2.487 472 D HA -0.085 4.555 4.640 0.000 0.000 0.243 472 D C 0.495 176.893 176.300 0.164 0.000 1.154 472 D CA 0.268 53.904 54.000 -0.607 0.000 0.876 472 D CB 0.799 41.010 40.800 -0.982 0.000 1.161 472 D HN 0.482 nan 8.370 nan 0.000 0.478 473 Q N 3.394 123.252 119.800 0.098 0.000 2.320 473 Q HA 0.076 4.416 4.340 0.000 0.000 0.201 473 Q C 1.364 177.359 176.000 -0.008 0.000 0.910 473 Q CA 0.061 55.956 55.803 0.153 0.000 0.946 473 Q CB 0.164 28.954 28.738 0.085 0.000 1.062 473 Q HN 0.531 nan 8.270 nan 0.000 0.503 474 R N 0.178 120.701 120.500 0.038 0.000 2.237 474 R HA -0.087 4.253 4.340 0.000 0.000 0.219 474 R C 1.808 178.115 176.300 0.012 0.000 1.080 474 R CA 0.840 56.937 56.100 -0.004 0.000 0.995 474 R CB -0.299 29.996 30.300 -0.008 0.000 0.875 474 R HN 0.295 nan 8.270 nan 0.000 0.462 475 F N -0.516 119.416 119.950 -0.029 0.000 2.451 475 F HA -0.082 4.445 4.527 0.000 0.000 0.299 475 F C 1.501 177.279 175.800 -0.037 0.000 1.101 475 F CA 0.567 58.544 58.000 -0.038 0.000 1.436 475 F CB -0.302 38.662 39.000 -0.059 0.000 1.074 475 F HN -0.188 nan 8.300 nan 0.000 0.553 476 V N -3.489 115.985 119.914 -0.733 0.000 3.548 476 V HA 0.243 4.363 4.120 0.000 0.000 0.279 476 V C 0.130 176.058 176.094 -0.275 0.000 1.446 476 V CA -0.025 61.952 62.300 -0.540 0.000 1.023 476 V CB -0.576 30.828 31.823 -0.699 0.000 0.820 476 V HN 0.120 nan 8.190 nan 0.000 0.438 477 D N 1.773 122.045 120.400 -0.213 0.000 2.371 477 D HA 0.468 5.108 4.640 0.000 0.000 0.256 477 D C 1.297 177.538 176.300 -0.099 0.000 1.193 477 D CA 1.824 55.748 54.000 -0.127 0.000 0.881 477 D CB 0.713 41.464 40.800 -0.083 0.000 1.143 477 D HN 0.630 nan 8.370 nan 0.000 0.473 478 G N 3.715 112.459 108.800 -0.094 0.000 2.184 478 G HA2 -0.228 3.732 3.960 0.000 0.000 0.206 478 G HA3 -0.228 3.732 3.960 0.000 0.000 0.206 478 G C 0.529 175.388 174.900 -0.067 0.000 0.995 478 G CA -0.333 44.723 45.100 -0.072 0.000 0.651 478 G HN 0.577 nan 8.290 nan 0.000 0.511 479 R N 0.766 121.215 120.500 -0.084 0.000 2.490 479 R HA 0.365 4.705 4.340 0.000 0.000 0.280 479 R C -1.196 175.071 176.300 -0.055 0.000 1.077 479 R CA -1.141 54.921 56.100 -0.064 0.000 1.065 479 R CB 0.919 31.173 30.300 -0.076 0.000 1.003 479 R HN 0.038 nan 8.270 nan 0.000 0.470 480 P HA -0.131 nan 4.420 nan 0.000 0.220 480 P C 0.017 177.338 177.300 0.035 0.000 1.148 480 P CA 1.150 64.255 63.100 0.009 0.000 0.803 480 P CB 0.132 31.852 31.700 0.034 0.000 0.782 481 D N -1.114 119.302 120.400 0.028 0.000 2.395 481 D HA 0.084 4.724 4.640 0.000 0.000 0.226 481 D C -0.217 175.967 176.300 -0.194 0.000 1.146 481 D CA -0.420 53.623 54.000 0.073 0.000 0.830 481 D CB -0.413 40.474 40.800 0.146 0.000 0.958 481 D HN -0.032 nan 8.370 nan 0.000 0.501 482 V N 0.948 120.703 119.914 -0.265 0.000 2.569 482 V HA 0.276 4.396 4.120 0.000 0.000 0.301 482 V C -0.200 175.704 176.094 -0.317 0.000 1.044 482 V CA -0.860 61.252 62.300 -0.314 0.000 0.874 482 V CB 2.062 33.779 31.823 -0.176 0.000 1.002 482 V HN 0.114 nan 8.190 nan 0.000 0.424 483 L N 3.717 124.718 121.223 -0.370 0.000 2.334 483 L HA 0.642 4.982 4.340 0.000 0.000 0.277 483 L C 0.237 176.955 176.870 -0.253 0.000 1.075 483 L CA 0.023 54.684 54.840 -0.298 0.000 0.804 483 L CB 1.658 43.612 42.059 -0.175 0.000 1.174 483 L HN 0.588 nan 8.230 nan 0.000 0.438 484 T N 2.609 116.917 114.554 -0.411 0.000 2.841 484 T HA 0.591 4.942 4.350 0.000 0.000 0.285 484 T C -0.845 173.563 174.700 -0.487 0.000 0.991 484 T CA -0.337 61.597 62.100 -0.278 0.000 0.966 484 T CB 0.763 69.533 68.868 -0.164 0.000 0.962 484 T HN 0.107 nan 8.240 nan 0.000 0.438 485 F N 2.038 121.985 119.950 -0.005 0.000 2.507 485 F HA 0.769 5.296 4.527 0.000 0.000 0.325 485 F C -0.022 175.770 175.800 -0.013 0.000 1.116 485 F CA -0.964 57.032 58.000 -0.007 0.000 0.930 485 F CB 1.845 40.842 39.000 -0.004 0.000 1.146 485 F HN 0.266 nan 8.300 nan 0.000 0.447 486 V N 2.117 122.110 119.914 0.133 0.000 3.012 486 V HA 0.639 4.759 4.120 0.000 0.000 0.307 486 V C -0.481 175.637 176.094 0.041 0.000 1.166 486 V CA -0.494 61.848 62.300 0.069 0.000 0.974 486 V CB 2.576 34.427 31.823 0.046 0.000 1.040 486 V HN 0.906 nan 8.190 nan 0.000 0.428 487 T N 2.055 116.614 114.554 0.009 0.000 2.824 487 T HA 0.573 4.923 4.350 0.000 0.000 0.277 487 T C 0.008 174.719 174.700 0.019 0.000 0.975 487 T CA -0.551 61.547 62.100 -0.004 0.000 0.966 487 T CB 1.136 69.977 68.868 -0.044 0.000 1.054 487 T HN 0.671 nan 8.240 nan 0.000 0.533 488 E N 1.233 121.447 120.200 0.023 0.000 2.369 488 E HA 0.315 4.666 4.350 0.000 0.000 0.255 488 E C -2.354 174.271 176.600 0.042 0.000 1.172 488 E CA -2.145 54.274 56.400 0.032 0.000 0.932 488 E CB -0.155 29.563 29.700 0.031 0.000 1.040 488 E HN 0.485 nan 8.360 nan 0.000 0.454 489 P HA 0.022 nan 4.420 nan 0.000 0.264 489 P C -0.297 177.045 177.300 0.069 0.000 1.193 489 P CA 0.318 63.456 63.100 0.063 0.000 0.763 489 P CB 0.289 32.021 31.700 0.053 0.000 0.810 490 L N 2.598 123.875 121.223 0.091 0.000 2.426 490 L HA 0.114 4.454 4.340 0.000 0.000 0.271 490 L C 1.761 178.678 176.870 0.079 0.000 1.169 490 L CA 0.247 55.141 54.840 0.091 0.000 0.836 490 L CB 0.238 42.367 42.059 0.117 0.000 1.112 490 L HN 0.490 nan 8.230 nan 0.000 0.465 491 T N -2.408 112.184 114.554 0.063 0.000 3.037 491 T HA 0.204 4.554 4.350 0.000 0.000 0.252 491 T C 0.539 175.266 174.700 0.044 0.000 1.073 491 T CA -0.075 62.055 62.100 0.050 0.000 1.091 491 T CB 0.402 69.293 68.868 0.039 0.000 0.935 491 T HN 0.438 nan 8.240 nan 0.000 0.488 492 E N 1.653 121.881 120.200 0.048 0.000 2.343 492 E HA 0.478 4.828 4.350 0.000 0.000 0.270 492 E C -3.082 173.546 176.600 0.046 0.000 0.895 492 E CA -2.615 53.806 56.400 0.036 0.000 0.767 492 E CB 1.834 31.548 29.700 0.023 0.000 1.248 492 E HN 0.059 nan 8.360 nan 0.000 0.440 493 P HA 0.125 nan 4.420 nan 0.000 0.268 493 P C -0.611 176.723 177.300 0.055 0.000 1.204 493 P CA -0.389 62.730 63.100 0.031 0.000 0.768 493 P CB 0.341 32.039 31.700 -0.004 0.000 0.842 494 L N 3.197 124.490 121.223 0.116 0.000 2.318 494 L HA 0.380 4.720 4.340 0.000 0.000 0.277 494 L C -0.391 176.609 176.870 0.217 0.000 1.008 494 L CA -0.302 54.636 54.840 0.164 0.000 0.846 494 L CB 1.122 43.313 42.059 0.220 0.000 1.220 494 L HN 0.279 nan 8.230 nan 0.000 0.423 495 Q N 5.197 125.065 119.800 0.113 0.000 2.290 495 Q HA 0.634 4.974 4.340 0.000 0.000 0.259 495 Q C -0.944 175.121 176.000 0.109 0.000 0.941 495 Q CA -0.636 55.215 55.803 0.079 0.000 0.912 495 Q CB 1.369 30.113 28.738 0.010 0.000 1.244 495 Q HN 0.786 nan 8.270 nan 0.000 0.441 496 I N 0.037 120.693 120.570 0.143 0.000 2.530 496 I HA 0.894 5.064 4.170 0.000 0.000 0.297 496 I C -0.954 175.211 176.117 0.080 0.000 1.011 496 I CA -0.966 60.413 61.300 0.131 0.000 1.107 496 I CB 2.279 40.425 38.000 0.242 0.000 1.285 496 I HN 0.584 nan 8.210 nan 0.000 0.436 497 A N 4.287 127.108 122.820 0.001 0.000 3.158 497 A HA 0.834 5.154 4.320 0.000 0.000 0.302 497 A C -0.177 177.150 177.584 -0.429 0.000 1.162 497 A CA 0.227 52.223 52.037 -0.067 0.000 0.824 497 A CB 0.100 19.029 19.000 -0.118 0.000 1.322 497 A HN 1.447 nan 8.150 nan 0.000 0.510 498 G N -0.187 108.518 108.800 -0.158 0.000 2.356 498 G HA2 0.656 4.616 3.960 0.000 0.000 0.281 498 G HA3 0.656 4.616 3.960 0.000 0.000 0.281 498 G C -0.872 174.030 174.900 0.004 0.000 1.246 498 G CA 0.270 45.232 45.100 -0.230 0.000 0.889 498 G HN 1.680 nan 8.290 nan 0.000 0.486 499 A N 1.196 123.997 122.820 -0.031 0.000 2.273 499 A HA 0.808 5.128 4.320 0.000 0.000 0.320 499 A C -2.462 175.128 177.584 0.010 0.000 1.358 499 A CA -1.305 50.738 52.037 0.011 0.000 0.910 499 A CB 0.552 19.543 19.000 -0.014 0.000 1.159 499 A HN 0.339 nan 8.150 nan 0.000 0.526 500 P HA 0.231 nan 4.420 nan 0.000 0.269 500 P C -0.834 176.457 177.300 -0.015 0.000 1.209 500 P CA 0.203 63.315 63.100 0.020 0.000 0.776 500 P CB 0.672 32.394 31.700 0.036 0.000 0.876 501 D N 1.560 121.931 120.400 -0.048 0.000 2.492 501 D HA 0.254 4.894 4.640 0.000 0.000 0.248 501 D C -0.978 175.146 176.300 -0.293 0.000 1.101 501 D CA -0.440 53.471 54.000 -0.147 0.000 0.840 501 D CB 1.067 41.821 40.800 -0.077 0.000 1.209 501 D HN -0.108 nan 8.370 nan 0.000 0.524 502 V N 4.954 124.532 119.914 -0.559 0.000 2.530 502 V HA 0.179 4.299 4.120 0.000 0.000 0.282 502 V C 0.240 175.834 176.094 -0.833 0.000 1.048 502 V CA -0.147 61.722 62.300 -0.717 0.000 0.997 502 V CB 0.985 32.104 31.823 -1.174 0.000 0.987 502 V HN 0.556 nan 8.190 nan 0.000 0.477 503 H N 5.059 123.716 119.070 -0.688 0.000 2.418 503 H HA 0.302 4.858 4.556 0.000 0.000 0.238 503 H C -0.644 174.369 175.328 -0.524 0.000 1.403 503 H CA -0.598 55.030 56.048 -0.699 0.000 1.419 503 H CB 1.507 30.503 29.762 -1.277 0.000 1.463 503 H HN 0.432 nan 8.280 nan 0.000 0.515 504 L N 2.813 123.863 121.223 -0.288 0.000 2.276 504 L HA 0.207 4.547 4.340 0.000 0.000 0.286 504 L C -0.061 176.767 176.870 -0.070 0.000 1.061 504 L CA -0.231 54.499 54.840 -0.184 0.000 0.807 504 L CB 1.150 43.081 42.059 -0.213 0.000 1.177 504 L HN 0.327 nan 8.230 nan 0.000 0.429 505 Q N 5.167 124.946 119.800 -0.035 0.000 2.400 505 Q HA 0.706 5.046 4.340 0.000 0.000 0.255 505 Q C -0.961 175.091 176.000 0.087 0.000 1.008 505 Q CA -0.279 55.536 55.803 0.021 0.000 0.841 505 Q CB 1.668 30.436 28.738 0.049 0.000 1.220 505 Q HN 0.784 nan 8.270 nan 0.000 0.474 506 A N 1.807 124.658 122.820 0.052 0.000 2.572 506 A HA 0.791 5.111 4.320 0.000 0.000 0.295 506 A C -0.624 177.064 177.584 0.174 0.000 1.072 506 A CA -0.527 51.515 52.037 0.007 0.000 0.691 506 A CB 1.605 20.167 19.000 -0.729 0.000 1.291 506 A HN 0.638 nan 8.150 nan 0.000 0.404 507 S N -0.142 115.723 115.700 0.275 0.000 2.638 507 S HA 0.913 5.383 4.470 0.000 0.000 0.302 507 S C -0.417 174.383 174.600 0.333 0.000 1.096 507 S CA -0.246 58.131 58.200 0.296 0.000 0.953 507 S CB 1.951 65.290 63.200 0.231 0.000 1.107 507 S HN 1.725 nan 8.310 nan 0.000 0.503 508 T N -0.260 114.451 114.554 0.263 0.000 2.933 508 T HA 0.462 4.812 4.350 0.000 0.000 0.305 508 T C 0.906 175.653 174.700 0.078 0.000 1.092 508 T CA 0.018 62.216 62.100 0.163 0.000 1.008 508 T CB 1.443 70.407 68.868 0.160 0.000 1.102 508 T HN 1.068 nan 8.240 nan 0.000 0.469 509 S N 2.494 118.207 115.700 0.022 0.000 2.481 509 S HA 0.221 4.691 4.470 0.000 0.000 0.231 509 S C 1.245 175.854 174.600 0.015 0.000 0.996 509 S CA 0.470 58.678 58.200 0.012 0.000 0.942 509 S CB -0.414 62.782 63.200 -0.006 0.000 0.768 509 S HN 0.934 nan 8.310 nan 0.000 0.520 510 G N 0.980 109.787 108.800 0.011 0.000 2.509 510 G HA2 0.444 4.404 3.960 0.000 0.000 0.269 510 G HA3 0.444 4.404 3.960 0.000 0.000 0.269 510 G C 0.355 175.277 174.900 0.036 0.000 1.416 510 G CA -0.034 45.072 45.100 0.010 0.000 1.052 510 G HN 0.587 nan 8.290 nan 0.000 0.542 511 S N -1.340 114.386 115.700 0.043 0.000 2.749 511 S HA 0.377 4.847 4.470 0.000 0.000 0.246 511 S C -0.376 174.298 174.600 0.123 0.000 1.023 511 S CA -0.239 58.005 58.200 0.074 0.000 1.012 511 S CB 0.441 63.686 63.200 0.075 0.000 0.942 511 S HN 0.532 nan 8.310 nan 0.000 0.531 512 D N -0.337 120.108 120.400 0.075 0.000 2.683 512 D HA 0.639 5.279 4.640 0.000 0.000 0.246 512 D C -1.587 174.669 176.300 -0.072 0.000 1.238 512 D CA 0.098 54.130 54.000 0.053 0.000 0.759 512 D CB 1.898 42.715 40.800 0.028 0.000 1.349 512 D HN 0.029 nan 8.370 nan 0.000 0.426 513 S N 0.390 115.991 115.700 -0.164 0.000 2.614 513 S HA 0.354 4.824 4.470 0.000 0.000 0.280 513 S C -2.062 172.190 174.600 -0.580 0.000 1.111 513 S CA -0.780 57.155 58.200 -0.442 0.000 0.847 513 S CB 1.386 64.152 63.200 -0.724 0.000 1.079 513 S HN 0.376 nan 8.310 nan 0.000 0.452 514 D N 0.617 120.648 120.400 -0.614 0.000 2.181 514 D HA 0.577 5.217 4.640 0.000 0.000 0.248 514 D C -1.220 174.673 176.300 -0.678 0.000 1.020 514 D CA 0.036 53.751 54.000 -0.476 0.000 0.891 514 D CB 0.824 41.472 40.800 -0.254 0.000 1.187 514 D HN 0.413 nan 8.370 nan 0.000 0.443 515 W N 1.136 122.387 121.300 -0.082 0.000 2.619 515 W HA 0.503 5.163 4.660 0.000 0.000 0.327 515 W C -0.927 175.607 176.519 0.025 0.000 1.027 515 W CA -0.888 56.434 57.345 -0.038 0.000 1.233 515 W CB 1.368 30.745 29.460 -0.139 0.000 1.370 515 W HN -0.071 nan 8.180 nan 0.000 0.453 516 V N 4.464 124.567 119.914 0.316 0.000 2.417 516 V HA 0.587 4.707 4.120 0.000 0.000 0.291 516 V C -0.443 175.844 176.094 0.321 0.000 1.024 516 V CA -1.002 61.457 62.300 0.265 0.000 0.861 516 V CB 1.550 33.487 31.823 0.189 0.000 0.985 516 V HN 0.296 nan 8.190 nan 0.000 0.436 517 V N 5.293 125.416 119.914 0.349 0.000 2.588 517 V HA 0.530 4.650 4.120 0.000 0.000 0.304 517 V C -0.402 175.834 176.094 0.238 0.000 1.042 517 V CA -0.950 61.514 62.300 0.274 0.000 0.877 517 V CB 2.090 34.051 31.823 0.231 0.000 0.996 517 V HN 0.870 nan 8.190 nan 0.000 0.425 518 K N 4.383 124.900 120.400 0.194 0.000 2.376 518 K HA 0.639 4.959 4.320 0.000 0.000 0.257 518 K C -1.290 175.403 176.600 0.155 0.000 0.939 518 K CA -0.859 55.539 56.287 0.185 0.000 0.809 518 K CB 2.606 35.219 32.500 0.188 0.000 1.121 518 K HN 0.435 nan 8.250 nan 0.000 0.425 519 L N 4.880 126.195 121.223 0.154 0.000 2.257 519 L HA 0.482 4.822 4.340 0.000 0.000 0.290 519 L C -1.154 175.837 176.870 0.200 0.000 1.044 519 L CA -0.191 54.740 54.840 0.151 0.000 0.810 519 L CB 0.402 42.549 42.059 0.146 0.000 1.193 519 L HN 0.586 nan 8.230 nan 0.000 0.425 520 I N 4.035 124.735 120.570 0.216 0.000 2.646 520 I HA 0.346 4.516 4.170 0.000 0.000 0.299 520 I C -0.862 175.489 176.117 0.390 0.000 1.036 520 I CA -0.694 60.764 61.300 0.263 0.000 1.074 520 I CB 2.090 40.215 38.000 0.208 0.000 1.258 520 I HN 0.517 nan 8.210 nan 0.000 0.430 521 D N 5.750 126.413 120.400 0.439 0.000 2.373 521 D HA 0.261 4.901 4.640 0.000 0.000 0.227 521 D C -0.931 175.677 176.300 0.513 0.000 1.091 521 D CA -0.286 54.057 54.000 0.572 0.000 0.840 521 D CB 1.422 42.454 40.800 0.387 0.000 1.060 521 D HN 0.087 nan 8.370 nan 0.000 0.502 522 V N 5.528 125.698 119.914 0.426 0.000 2.408 522 V HA 0.131 4.251 4.120 0.000 0.000 0.267 522 V C 0.197 176.491 176.094 0.333 0.000 1.047 522 V CA -0.678 61.837 62.300 0.359 0.000 0.937 522 V CB -0.274 31.679 31.823 0.216 0.000 0.999 522 V HN 0.399 nan 8.190 nan 0.000 0.472 523 Y N 5.887 126.261 120.300 0.124 0.000 2.426 523 Y HA 0.218 4.768 4.550 0.000 0.000 0.344 523 Y C -1.651 174.122 175.900 -0.213 0.000 1.256 523 Y CA -1.802 56.186 58.100 -0.187 0.000 1.451 523 Y CB -0.034 38.397 38.460 -0.049 0.000 1.342 523 Y HN 0.465 nan 8.280 nan 0.000 0.600 524 P HA -0.068 nan 4.420 nan 0.000 0.264 524 P C 0.424 177.730 177.300 0.010 0.000 1.183 524 P CA 0.381 63.423 63.100 -0.096 0.000 0.763 524 P CB 0.411 32.047 31.700 -0.107 0.000 0.807 525 E N 1.264 121.478 120.200 0.023 0.000 2.187 525 E HA -0.255 4.095 4.350 0.000 0.000 0.199 525 E C 0.506 177.125 176.600 0.032 0.000 1.004 525 E CA 1.272 57.693 56.400 0.035 0.000 0.813 525 E CB -0.007 29.710 29.700 0.027 0.000 0.736 525 E HN 0.449 nan 8.360 nan 0.000 0.468 529 S N 0.738 116.443 115.700 0.009 0.000 2.489 529 S HA 0.076 4.546 4.470 0.000 0.000 0.228 529 S C 0.672 175.268 174.600 -0.006 0.000 0.995 529 S CA 1.141 59.344 58.200 0.004 0.000 0.934 529 S CB -0.075 63.131 63.200 0.011 0.000 0.771 529 S HN 0.530 nan 8.310 nan 0.000 0.522 530 N N 0.363 119.057 118.700 -0.009 0.000 2.732 530 N HA 0.281 5.021 4.740 0.000 0.000 0.235 530 N C -2.547 172.944 175.510 -0.032 0.000 1.466 530 N CA -1.367 51.665 53.050 -0.031 0.000 0.751 530 N CB 0.732 39.190 38.487 -0.047 0.000 1.317 530 N HN -0.156 nan 8.380 nan 0.000 0.525 531 P HA -0.218 nan 4.420 nan 0.000 0.218 531 P C 0.301 177.592 177.300 -0.014 0.000 1.152 531 P CA 1.451 64.544 63.100 -0.013 0.000 0.857 531 P CB 0.164 31.857 31.700 -0.011 0.000 0.787 535 G N 0.666 109.534 108.800 0.114 0.000 2.162 535 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 535 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 535 G C 0.536 175.524 174.900 0.147 0.000 0.976 535 G CA 0.646 45.815 45.100 0.114 0.000 0.655 535 G HN 1.827 nan 8.290 nan 0.000 0.533 536 Y N 1.959 122.265 120.300 0.011 0.000 2.721 536 Y HA 0.345 4.895 4.550 0.000 0.000 0.329 536 Y C 0.808 176.760 175.900 0.087 0.000 1.211 536 Y CA 0.613 58.684 58.100 -0.049 0.000 1.512 536 Y CB 0.455 38.723 38.460 -0.321 0.000 1.249 536 Y HN 0.343 nan 8.280 nan 0.000 0.549 537 E N 6.915 127.116 120.200 0.001 0.000 1.986 537 E HA 0.156 4.506 4.350 0.000 0.000 0.264 537 E C -1.248 175.470 176.600 0.196 0.000 1.023 537 E CA -0.659 55.827 56.400 0.143 0.000 0.834 537 E CB 0.445 30.180 29.700 0.058 0.000 1.111 537 E HN 0.428 nan 8.360 nan 0.000 0.417 538 L N 4.907 126.402 121.223 0.453 0.000 2.278 538 L HA 0.324 4.664 4.340 0.000 0.000 0.287 538 L C -2.569 174.476 176.870 0.293 0.000 1.072 538 L CA -2.073 53.025 54.840 0.431 0.000 0.819 538 L CB 0.447 42.812 42.059 0.509 0.000 1.176 538 L HN 0.136 nan 8.230 nan 0.000 0.435 539 P HA 0.094 nan 4.420 nan 0.000 0.279 539 P C 0.680 178.149 177.300 0.282 0.000 1.318 539 P CA -0.174 63.055 63.100 0.216 0.000 0.819 539 P CB 1.054 32.857 31.700 0.172 0.000 0.927 540 V N 1.963 121.999 119.914 0.203 0.000 2.379 540 V HA -0.068 4.052 4.120 0.000 0.000 0.245 540 V C 1.131 177.291 176.094 0.109 0.000 1.044 540 V CA 1.752 64.117 62.300 0.107 0.000 1.036 540 V CB -0.197 31.517 31.823 -0.181 0.000 0.664 540 V HN 0.607 nan 8.190 nan 0.000 0.453 541 S N -0.247 115.529 115.700 0.127 0.000 2.592 541 S HA 0.649 5.119 4.470 0.000 0.000 0.275 541 S C -1.335 173.357 174.600 0.154 0.000 1.169 541 S CA -0.729 57.536 58.200 0.109 0.000 0.958 541 S CB 1.343 64.588 63.200 0.076 0.000 1.095 541 S HN 0.382 nan 8.310 nan 0.000 0.471 542 L N 2.457 123.783 121.223 0.171 0.000 2.415 542 L HA 1.156 5.496 4.340 0.000 0.000 0.256 542 L C -0.741 176.295 176.870 0.277 0.000 1.010 542 L CA -0.661 54.313 54.840 0.224 0.000 0.826 542 L CB 1.483 43.680 42.059 0.230 0.000 1.405 542 L HN 0.846 nan 8.230 nan 0.000 0.410 543 A N 1.897 124.923 122.820 0.343 0.000 2.612 543 A HA 0.830 5.150 4.320 0.000 0.000 0.293 543 A C -1.741 176.034 177.584 0.319 0.000 1.075 543 A CA -0.431 51.839 52.037 0.388 0.000 0.680 543 A CB 1.329 20.670 19.000 0.569 0.000 1.279 543 A HN 1.122 nan 8.150 nan 0.000 0.411 544 I N 0.149 120.807 120.570 0.146 0.000 2.603 544 I HA 0.829 4.999 4.170 0.000 0.000 0.300 544 I C -1.792 174.261 176.117 -0.107 0.000 1.017 544 I CA -1.130 60.127 61.300 -0.072 0.000 1.098 544 I CB 1.621 39.347 38.000 -0.456 0.000 1.279 544 I HN 0.670 nan 8.210 nan 0.000 0.437 545 F N 6.794 126.487 119.950 -0.428 0.000 2.562 545 F HA 0.507 5.034 4.527 0.000 0.000 0.319 545 F C -0.522 175.162 175.800 -0.194 0.000 1.154 545 F CA -0.754 56.955 58.000 -0.485 0.000 0.931 545 F CB 1.188 39.416 39.000 -1.287 0.000 1.198 545 F HN 0.414 nan 8.300 nan 0.000 0.444 546 R N 3.908 124.125 120.500 -0.472 0.000 2.248 546 R HA 0.306 4.646 4.340 0.000 0.000 0.337 546 R C 1.349 177.562 176.300 -0.146 0.000 1.085 546 R CA 0.647 56.613 56.100 -0.224 0.000 0.934 546 R CB 0.722 30.987 30.300 -0.058 0.000 1.034 546 R HN 0.980 nan 8.270 nan 0.000 0.465 547 G N 4.896 113.763 108.800 0.111 0.000 2.507 547 G HA2 -0.366 3.594 3.960 0.000 0.000 0.221 547 G HA3 -0.366 3.594 3.960 0.000 0.000 0.221 547 G C 1.253 176.375 174.900 0.370 0.000 1.119 547 G CA 0.972 46.361 45.100 0.482 0.000 0.751 547 G HN 0.783 nan 8.290 nan 0.000 0.574 548 R N -0.699 119.816 120.500 0.025 0.000 2.241 548 R HA -0.068 4.272 4.340 0.000 0.000 0.224 548 R C 0.912 177.121 176.300 -0.153 0.000 1.101 548 R CA 1.089 57.139 56.100 -0.083 0.000 0.995 548 R CB -0.496 29.653 30.300 -0.253 0.000 0.870 548 R HN 0.430 nan 8.270 nan 0.000 0.463 549 Y N 0.885 121.290 120.300 0.175 0.000 2.625 549 Y HA 0.313 4.863 4.550 0.000 0.000 0.285 549 Y C 2.048 178.043 175.900 0.158 0.000 1.168 549 Y CA -0.940 57.233 58.100 0.122 0.000 1.250 549 Y CB -0.140 38.421 38.460 0.168 0.000 1.130 549 Y HN 0.016 nan 8.280 nan 0.000 0.526 550 R N 1.042 121.791 120.500 0.414 0.000 2.083 550 R HA -0.194 4.146 4.340 0.000 0.000 0.237 550 R C 1.157 177.485 176.300 0.047 0.000 1.137 550 R CA 2.280 58.577 56.100 0.329 0.000 0.951 550 R CB 0.114 30.455 30.300 0.068 0.000 0.851 550 R HN 0.438 nan 8.270 nan 0.000 0.434 551 E N -1.058 119.147 120.200 0.008 0.000 2.364 551 E HA 0.056 4.406 4.350 0.000 0.000 0.196 551 E C -0.161 176.414 176.600 -0.043 0.000 0.990 551 E CA 0.074 56.451 56.400 -0.039 0.000 0.886 551 E CB 0.815 30.496 29.700 -0.033 0.000 0.866 551 E HN 0.051 nan 8.360 nan 0.000 0.493 552 S N -1.018 114.669 115.700 -0.022 0.000 2.563 552 S HA 0.207 4.677 4.470 0.000 0.000 0.279 552 S C -0.550 174.112 174.600 0.103 0.000 1.155 552 S CA -0.682 57.516 58.200 -0.004 0.000 0.928 552 S CB 0.273 63.520 63.200 0.079 0.000 1.107 552 S HN 0.011 nan 8.310 nan 0.000 0.462 553 F N 2.716 122.800 119.950 0.223 0.000 2.293 553 F HA 0.058 4.585 4.527 0.000 0.000 0.297 553 F C 2.760 178.534 175.800 -0.044 0.000 1.089 553 F CA 1.313 59.344 58.000 0.053 0.000 1.377 553 F CB -0.328 38.579 39.000 -0.155 0.000 1.051 553 F HN 0.716 nan 8.300 nan 0.000 0.511 554 S N -2.170 113.664 115.700 0.224 0.000 2.446 554 S HA 0.031 4.501 4.470 0.000 0.000 0.225 554 S C 0.847 175.557 174.600 0.184 0.000 1.016 554 S CA 0.541 58.817 58.200 0.127 0.000 0.943 554 S CB -0.538 62.716 63.200 0.089 0.000 0.786 554 S HN 0.117 nan 8.310 nan 0.000 0.508 555 T N 4.883 119.568 114.554 0.219 0.000 2.977 555 T HA 0.466 4.816 4.350 0.000 0.000 0.346 555 T C -2.924 171.911 174.700 0.226 0.000 1.140 555 T CA -1.365 60.850 62.100 0.192 0.000 1.040 555 T CB 1.665 70.603 68.868 0.117 0.000 1.046 555 T HN 0.250 nan 8.240 nan 0.000 0.494 556 P HA 0.371 nan 4.420 nan 0.000 0.272 556 P C -0.542 176.843 177.300 0.142 0.000 1.223 556 P CA -0.475 62.726 63.100 0.168 0.000 0.784 556 P CB 1.122 32.883 31.700 0.103 0.000 0.923 557 K N 2.213 122.643 120.400 0.049 0.000 2.523 557 K HA 0.476 4.796 4.320 0.000 0.000 0.257 557 K C -2.797 173.608 176.600 -0.324 0.000 0.932 557 K CA -2.271 53.912 56.287 -0.174 0.000 0.812 557 K CB 1.910 34.356 32.500 -0.090 0.000 1.326 557 K HN 0.195 nan 8.250 nan 0.000 0.433 558 P HA 0.066 nan 4.420 nan 0.000 0.269 558 P C -0.818 176.397 177.300 -0.142 0.000 1.209 558 P CA -0.112 62.678 63.100 -0.517 0.000 0.776 558 P CB 0.457 31.806 31.700 -0.586 0.000 0.876 559 L N 1.998 123.229 121.223 0.012 0.000 2.349 559 L HA 0.217 4.557 4.340 0.000 0.000 0.275 559 L C 0.789 177.683 176.870 0.040 0.000 1.115 559 L CA -0.276 54.612 54.840 0.080 0.000 0.820 559 L CB 0.265 42.453 42.059 0.216 0.000 1.135 559 L HN 0.295 nan 8.230 nan 0.000 0.445 560 T N 1.813 116.382 114.554 0.025 0.000 2.799 560 T HA 0.046 4.396 4.350 0.000 0.000 0.296 560 T C 0.426 175.148 174.700 0.036 0.000 0.947 560 T CA -0.316 61.790 62.100 0.009 0.000 1.141 560 T CB 0.373 69.235 68.868 -0.011 0.000 0.891 560 T HN 0.571 nan 8.240 nan 0.000 0.533 561 S N 4.185 119.901 115.700 0.027 0.000 2.546 561 S HA 0.035 4.505 4.470 0.000 0.000 0.290 561 S C 1.181 175.800 174.600 0.031 0.000 1.290 561 S CA -0.315 57.905 58.200 0.034 0.000 1.069 561 S CB -0.242 62.971 63.200 0.021 0.000 0.846 561 S HN 0.882 nan 8.310 nan 0.000 0.495 562 N N 0.278 119.003 118.700 0.043 0.000 2.753 562 N HA -0.210 4.530 4.740 0.000 0.000 0.251 562 N C -0.226 175.301 175.510 0.029 0.000 1.097 562 N CA 0.767 53.836 53.050 0.032 0.000 0.786 562 N CB -0.568 37.927 38.487 0.014 0.000 1.137 562 N HN 0.688 nan 8.380 nan 0.000 0.566 563 Q N 0.720 120.537 119.800 0.028 0.000 2.290 563 Q HA 0.322 4.663 4.340 0.000 0.000 0.259 563 Q C -2.677 173.304 176.000 -0.032 0.000 0.941 563 Q CA -2.023 53.770 55.803 -0.017 0.000 0.912 563 Q CB 1.316 30.040 28.738 -0.024 0.000 1.244 563 Q HN -0.025 nan 8.270 nan 0.000 0.441 564 P HA 0.095 nan 4.420 nan 0.000 0.267 564 P C -1.059 176.139 177.300 -0.170 0.000 1.209 564 P CA 0.470 63.409 63.100 -0.269 0.000 0.763 564 P CB 0.389 31.623 31.700 -0.777 0.000 0.816 565 L N 2.048 123.213 121.223 -0.097 0.000 2.370 565 L HA 0.723 5.063 4.340 0.000 0.000 0.266 565 L C 0.197 176.882 176.870 -0.309 0.000 1.002 565 L CA -1.300 53.410 54.840 -0.217 0.000 0.818 565 L CB 2.129 44.022 42.059 -0.276 0.000 1.325 565 L HN 0.228 nan 8.230 nan 0.000 0.418 566 A N 1.968 124.564 122.820 -0.373 0.000 2.320 566 A HA 0.702 5.022 4.320 0.000 0.000 0.287 566 A C -1.130 176.135 177.584 -0.531 0.000 1.181 566 A CA 0.008 51.859 52.037 -0.309 0.000 0.831 566 A CB -0.185 18.703 19.000 -0.187 0.000 1.102 566 A HN 0.455 nan 8.150 nan 0.000 0.513 567 F N 1.041 120.854 119.950 -0.227 0.000 2.477 567 F HA 0.458 4.985 4.527 0.000 0.000 0.335 567 F C 0.409 175.989 175.800 -0.366 0.000 1.130 567 F CA -0.128 57.699 58.000 -0.289 0.000 0.948 567 F CB 2.098 40.931 39.000 -0.278 0.000 1.154 567 F HN 0.637 nan 8.300 nan 0.000 0.439 568 Q N 5.189 124.834 119.800 -0.258 0.000 2.325 568 Q HA 0.642 4.982 4.340 0.000 0.000 0.270 568 Q C -1.695 174.156 176.000 -0.248 0.000 1.020 568 Q CA -0.731 54.832 55.803 -0.400 0.000 0.785 568 Q CB 1.887 30.391 28.738 -0.389 0.000 1.259 568 Q HN 0.631 nan 8.270 nan 0.000 0.452 569 F N -0.108 119.600 119.950 -0.403 0.000 2.665 569 F HA 0.711 5.238 4.527 0.000 0.000 0.308 569 F C -0.402 175.354 175.800 -0.073 0.000 1.112 569 F CA -1.093 56.737 58.000 -0.283 0.000 0.972 569 F CB 0.533 39.171 39.000 -0.604 0.000 1.295 569 F HN 0.442 nan 8.300 nan 0.000 0.440 570 G N 2.548 111.528 108.800 0.300 0.000 2.444 570 G HA2 0.555 4.515 3.960 0.000 0.000 0.268 570 G HA3 0.555 4.515 3.960 0.000 0.000 0.268 570 G C -1.006 174.126 174.900 0.386 0.000 1.203 570 G CA -0.849 44.407 45.100 0.260 0.000 0.835 570 G HN 0.802 nan 8.290 nan 0.000 0.543 571 L N 2.131 123.477 121.223 0.205 0.000 2.352 571 L HA 0.350 4.690 4.340 0.000 0.000 0.269 571 L C -1.913 175.066 176.870 0.182 0.000 1.034 571 L CA -2.002 52.974 54.840 0.227 0.000 0.806 571 L CB 1.996 44.133 42.059 0.130 0.000 1.244 571 L HN 0.288 nan 8.230 nan 0.000 0.447 572 P HA -0.036 nan 4.420 nan 0.000 0.266 572 P C -0.381 176.945 177.300 0.044 0.000 1.186 572 P CA 0.120 63.278 63.100 0.097 0.000 0.767 572 P CB 0.237 31.975 31.700 0.064 0.000 0.820 573 T N 1.665 116.232 114.554 0.021 0.000 2.937 573 T HA 0.346 4.696 4.350 0.000 0.000 0.316 573 T C 0.204 174.895 174.700 -0.015 0.000 1.079 573 T CA 0.657 62.785 62.100 0.047 0.000 1.131 573 T CB -0.036 68.876 68.868 0.074 0.000 1.000 573 T HN 0.489 nan 8.240 nan 0.000 0.549 574 A N 2.823 125.681 122.820 0.064 0.000 2.455 574 A HA 0.669 4.989 4.320 0.000 0.000 0.300 574 A C -0.430 177.228 177.584 0.123 0.000 1.040 574 A CA -0.837 51.199 52.037 -0.003 0.000 0.697 574 A CB 1.268 20.272 19.000 0.006 0.000 1.265 574 A HN 0.663 nan 8.150 nan 0.000 0.407 575 N N 0.970 119.670 118.700 0.001 0.000 2.762 575 N HA 0.395 5.135 4.740 0.000 0.000 0.252 575 N C -1.350 174.110 175.510 -0.084 0.000 1.269 575 N CA -0.090 52.988 53.050 0.047 0.000 0.799 575 N CB 0.266 38.695 38.487 -0.097 0.000 1.173 575 N HN 0.798 nan 8.380 nan 0.000 0.516 576 H N -0.279 118.681 119.070 -0.183 0.000 2.759 576 H HA 0.480 5.036 4.556 0.000 0.000 0.354 576 H C -1.136 173.996 175.328 -0.328 0.000 1.074 576 H CA -0.389 55.467 56.048 -0.320 0.000 1.226 576 H CB 1.376 30.882 29.762 -0.427 0.000 1.648 576 H HN 0.110 nan 8.280 nan 0.000 0.529 577 T N 6.228 120.350 114.554 -0.719 0.000 2.743 577 T HA 0.219 4.569 4.350 0.000 0.000 0.292 577 T C -0.538 173.792 174.700 -0.617 0.000 0.972 577 T CA -0.429 61.399 62.100 -0.453 0.000 0.967 577 T CB -0.313 68.362 68.868 -0.322 0.000 0.926 577 T HN 0.308 nan 8.240 nan 0.000 0.459 578 F N 3.884 123.734 119.950 -0.166 0.000 2.462 578 F HA 0.204 4.731 4.527 0.000 0.000 0.360 578 F C 1.374 177.031 175.800 -0.239 0.000 1.134 578 F CA -0.660 57.247 58.000 -0.156 0.000 1.148 578 F CB 0.344 39.373 39.000 0.048 0.000 1.147 578 F HN 0.304 nan 8.300 nan 0.000 0.550 579 Q N 4.408 123.975 119.800 -0.388 0.000 2.382 579 Q HA 0.237 4.577 4.340 0.000 0.000 0.229 579 Q C -2.237 173.797 176.000 0.056 0.000 1.006 579 Q CA -1.905 53.776 55.803 -0.204 0.000 0.916 579 Q CB 0.251 28.818 28.738 -0.285 0.000 1.235 579 Q HN 0.265 nan 8.270 nan 0.000 0.512 580 P HA 0.006 nan 4.420 nan 0.000 0.265 580 P C 0.561 177.969 177.300 0.181 0.000 1.193 580 P CA 1.101 64.273 63.100 0.119 0.000 0.765 580 P CB 0.341 32.084 31.700 0.071 0.000 0.823 581 G N 1.166 110.055 108.800 0.148 0.000 2.279 581 G HA2 -0.187 3.773 3.960 0.000 0.000 0.223 581 G HA3 -0.187 3.773 3.960 0.000 0.000 0.223 581 G C 0.283 175.234 174.900 0.085 0.000 1.015 581 G CA -0.336 44.823 45.100 0.099 0.000 0.621 581 G HN 0.638 nan 8.290 nan 0.000 0.506 582 H N 0.753 119.856 119.070 0.055 0.000 2.544 582 H HA 0.621 5.177 4.556 0.000 0.000 0.365 582 H C 0.569 175.960 175.328 0.104 0.000 1.268 582 H CA 0.084 56.183 56.048 0.084 0.000 1.400 582 H CB 0.728 30.546 29.762 0.092 0.000 1.538 582 H HN 0.292 nan 8.280 nan 0.000 0.597 583 R N 0.223 120.872 120.500 0.248 0.000 2.854 583 R HA 0.470 4.810 4.340 0.000 0.000 0.271 583 R C -0.732 175.645 176.300 0.128 0.000 0.994 583 R CA -0.809 55.376 56.100 0.142 0.000 0.945 583 R CB 2.074 32.434 30.300 0.100 0.000 1.194 583 R HN 0.221 nan 8.270 nan 0.000 0.476 587 Q N 2.507 122.413 119.800 0.176 0.000 2.312 587 Q HA 0.844 5.184 4.340 0.000 0.000 0.263 587 Q C -1.238 174.863 176.000 0.167 0.000 0.995 587 Q CA -0.731 55.159 55.803 0.144 0.000 0.853 587 Q CB 2.978 31.764 28.738 0.081 0.000 1.300 587 Q HN 0.586 nan 8.270 nan 0.000 0.448 588 V N 3.169 123.173 119.914 0.149 0.000 2.588 588 V HA 0.436 4.556 4.120 0.000 0.000 0.304 588 V C -0.433 175.677 176.094 0.026 0.000 1.042 588 V CA -0.600 61.805 62.300 0.175 0.000 0.877 588 V CB 1.646 33.637 31.823 0.281 0.000 0.996 588 V HN 0.826 nan 8.190 nan 0.000 0.425 589 Q N 2.517 122.394 119.800 0.127 0.000 2.693 589 Q HA 0.620 4.960 4.340 0.000 0.000 0.306 589 Q C -0.813 175.324 176.000 0.227 0.000 0.969 589 Q CA -0.877 54.966 55.803 0.067 0.000 0.757 589 Q CB 2.018 30.771 28.738 0.025 0.000 1.494 589 Q HN 0.325 nan 8.270 nan 0.000 0.459 590 S N -0.023 115.787 115.700 0.183 0.000 2.730 590 S HA 0.275 4.746 4.470 0.000 0.000 0.244 590 S C -0.668 173.918 174.600 -0.024 0.000 1.022 590 S CA 0.254 58.456 58.200 0.003 0.000 1.014 590 S CB 0.491 63.620 63.200 -0.119 0.000 0.963 590 S HN 0.610 nan 8.310 nan 0.000 0.540 591 S N 0.714 116.447 115.700 0.055 0.000 2.570 591 S HA 0.791 5.261 4.470 0.000 0.000 0.270 591 S C -1.430 173.266 174.600 0.160 0.000 1.149 591 S CA -0.792 57.457 58.200 0.082 0.000 0.837 591 S CB 2.020 65.260 63.200 0.067 0.000 1.124 591 S HN 0.065 nan 8.310 nan 0.000 0.465 592 L N 1.718 123.076 121.223 0.226 0.000 2.422 592 L HA 0.590 4.930 4.340 0.000 0.000 0.263 592 L C -1.821 175.231 176.870 0.303 0.000 1.372 592 L CA -0.161 54.857 54.840 0.296 0.000 0.857 592 L CB 0.572 42.806 42.059 0.292 0.000 1.024 592 L HN 0.819 nan 8.230 nan 0.000 0.507 593 F N 4.695 124.738 119.950 0.156 0.000 2.458 593 F HA 0.761 5.288 4.527 0.000 0.000 0.330 593 F C -1.655 174.285 175.800 0.235 0.000 1.082 593 F CA -1.900 56.135 58.000 0.059 0.000 0.995 593 F CB 2.062 41.033 39.000 -0.048 0.000 1.170 593 F HN 0.233 nan 8.300 nan 0.000 0.478 594 P HA 0.003 nan 4.420 nan 0.000 0.257 594 P C 1.357 178.160 177.300 -0.828 0.000 1.325 594 P CA 0.292 62.494 63.100 -1.496 0.000 0.850 594 P CB 0.220 31.029 31.700 -1.486 0.000 1.324 595 L N -0.178 120.574 121.223 -0.784 0.000 2.013 595 L HA -0.055 4.285 4.340 0.000 0.000 0.212 595 L C 0.288 176.537 176.870 -1.035 0.000 1.073 595 L CA 1.781 55.959 54.840 -1.103 0.000 0.753 595 L CB -1.166 39.821 42.059 -1.787 0.000 0.890 595 L HN -0.114 nan 8.230 nan 0.000 0.432 596 Y N 0.517 120.549 120.300 -0.446 0.000 2.377 596 Y HA 0.329 4.879 4.550 0.000 0.000 0.339 596 Y C 0.067 175.911 175.900 -0.093 0.000 1.011 596 Y CA -1.931 56.006 58.100 -0.271 0.000 1.093 596 Y CB 0.592 38.958 38.460 -0.156 0.000 1.201 596 Y HN 0.196 nan 8.280 nan 0.000 0.455 597 D N 2.051 122.519 120.400 0.113 0.000 2.400 597 D HA 0.042 4.683 4.640 0.000 0.000 0.238 597 D C -0.452 175.988 176.300 0.234 0.000 1.157 597 D CA -0.390 53.748 54.000 0.230 0.000 0.889 597 D CB 0.706 41.664 40.800 0.263 0.000 1.199 597 D HN 0.479 nan 8.370 nan 0.000 0.436 598 R N 1.178 121.830 120.500 0.253 0.000 2.389 598 R HA 0.145 4.485 4.340 0.000 0.000 0.295 598 R C 0.583 176.960 176.300 0.127 0.000 1.075 598 R CA -0.603 55.586 56.100 0.147 0.000 1.005 598 R CB 0.254 30.581 30.300 0.045 0.000 0.987 598 R HN 0.436 nan 8.270 nan 0.000 0.452 599 N N 4.328 123.039 118.700 0.018 0.000 2.470 599 N HA 0.031 4.771 4.740 0.000 0.000 0.268 599 N C -1.661 173.804 175.510 -0.076 0.000 1.136 599 N CA -1.677 51.331 53.050 -0.071 0.000 0.961 599 N CB 1.169 39.575 38.487 -0.136 0.000 1.067 599 N HN 0.346 nan 8.380 nan 0.000 0.468 600 P HA -0.119 nan 4.420 nan 0.000 0.222 600 P C -0.330 176.861 177.300 -0.182 0.000 1.147 600 P CA 1.113 63.978 63.100 -0.392 0.000 0.790 600 P CB 0.285 31.528 31.700 -0.763 0.000 0.780 601 Q N -1.855 117.855 119.800 -0.150 0.000 2.385 601 Q HA -0.116 4.224 4.340 0.000 0.000 0.215 601 Q C -0.213 175.747 176.000 -0.066 0.000 0.671 601 Q CA 1.188 56.928 55.803 -0.105 0.000 1.335 601 Q CB -2.865 25.817 28.738 -0.094 0.000 1.425 601 Q HN 0.471 nan 8.270 nan 0.000 0.781 602 T N -2.914 111.590 114.554 -0.084 0.000 2.861 602 T HA 0.521 4.871 4.350 0.000 0.000 0.287 602 T C -0.731 173.956 174.700 -0.023 0.000 1.003 602 T CA -0.766 61.316 62.100 -0.030 0.000 0.977 602 T CB 1.472 70.315 68.868 -0.042 0.000 0.996 602 T HN 0.208 nan 8.240 nan 0.000 0.448 603 Y N 4.071 124.330 120.300 -0.069 0.000 2.569 603 Y HA 0.425 4.975 4.550 0.000 0.000 0.332 603 Y C 0.163 176.026 175.900 -0.061 0.000 1.120 603 Y CA 0.142 58.202 58.100 -0.067 0.000 1.416 603 Y CB 0.162 38.595 38.460 -0.045 0.000 1.210 603 Y HN 0.759 nan 8.280 nan 0.000 0.528 604 V N 4.858 124.454 119.914 -0.530 0.000 2.914 604 V HA 0.524 4.644 4.120 0.000 0.000 0.314 604 V C -2.340 173.452 176.094 -0.503 0.000 1.084 604 V CA -2.250 59.842 62.300 -0.346 0.000 0.963 604 V CB 1.732 33.420 31.823 -0.224 0.000 1.025 604 V HN 0.562 nan 8.190 nan 0.000 0.432 605 P HA -0.044 nan 4.420 nan 0.000 0.215 605 P C 0.139 177.380 177.300 -0.099 0.000 1.153 605 P CA 1.427 64.459 63.100 -0.113 0.000 0.853 605 P CB 0.112 31.818 31.700 0.011 0.000 0.788 606 N N -1.190 117.477 118.700 -0.054 0.000 2.533 606 N HA 0.175 4.915 4.740 0.000 0.000 0.289 606 N C 0.502 175.973 175.510 -0.065 0.000 1.103 606 N CA -0.376 52.673 53.050 -0.001 0.000 0.877 606 N CB 0.740 39.322 38.487 0.158 0.000 1.419 606 N HN -0.219 nan 8.380 nan 0.000 0.517 607 I N 2.100 122.571 120.570 -0.165 0.000 2.454 607 I HA -0.204 3.966 4.170 0.000 0.000 0.254 607 I C 1.315 177.322 176.117 -0.183 0.000 1.156 607 I CA 0.936 62.114 61.300 -0.204 0.000 1.433 607 I CB -0.152 37.703 38.000 -0.243 0.000 1.082 607 I HN 0.426 nan 8.210 nan 0.000 0.432 608 F N 0.337 120.131 119.950 -0.260 0.000 2.161 608 F HA -0.193 4.334 4.527 0.000 0.000 0.300 608 F C 1.434 176.991 175.800 -0.405 0.000 1.089 608 F CA 1.481 59.211 58.000 -0.451 0.000 1.282 608 F CB -0.416 37.994 39.000 -0.982 0.000 1.010 608 F HN -0.013 nan 8.300 nan 0.000 0.485 609 F N -0.252 119.838 119.950 0.233 0.000 2.837 609 F HA 0.484 5.011 4.527 0.000 0.000 0.298 609 F C 0.832 176.693 175.800 0.101 0.000 1.161 609 F CA -1.205 56.893 58.000 0.163 0.000 1.353 609 F CB -1.327 37.737 39.000 0.107 0.000 0.951 609 F HN -0.208 nan 8.300 nan 0.000 0.508 610 A N 0.540 123.468 122.820 0.180 0.000 2.498 610 A HA 0.399 4.719 4.320 0.000 0.000 0.239 610 A C 0.469 178.161 177.584 0.180 0.000 1.068 610 A CA -0.197 51.872 52.037 0.054 0.000 0.766 610 A CB 0.283 19.167 19.000 -0.193 0.000 1.003 610 A HN 0.198 nan 8.150 nan 0.000 0.497 611 K N 2.257 122.727 120.400 0.115 0.000 2.087 611 K HA 0.449 4.769 4.320 0.000 0.000 0.255 611 K C -1.907 174.847 176.600 0.257 0.000 0.988 611 K CA -2.062 54.326 56.287 0.168 0.000 0.915 611 K CB 0.372 32.931 32.500 0.098 0.000 1.043 611 K HN 0.266 nan 8.250 nan 0.000 0.457 612 P HA -0.155 nan 4.420 nan 0.000 0.216 612 P C 0.852 178.296 177.300 0.240 0.000 1.150 612 P CA 1.394 64.641 63.100 0.246 0.000 0.843 612 P CB 0.208 31.980 31.700 0.120 0.000 0.787 613 G N -0.829 108.056 108.800 0.143 0.000 2.534 613 G HA2 -0.169 3.792 3.960 0.000 0.000 0.217 613 G HA3 -0.169 3.792 3.960 0.000 0.000 0.217 613 G C 1.043 175.984 174.900 0.067 0.000 1.128 613 G CA 0.379 45.535 45.100 0.094 0.000 0.784 613 G HN 0.181 nan 8.290 nan 0.000 0.542 614 D N -0.299 120.121 120.400 0.033 0.000 2.224 614 D HA -0.005 4.636 4.640 0.000 0.000 0.205 614 D C 0.063 176.266 176.300 -0.162 0.000 0.965 614 D CA 0.309 54.247 54.000 -0.103 0.000 0.852 614 D CB -0.103 40.565 40.800 -0.220 0.000 0.947 614 D HN 0.361 nan 8.370 nan 0.000 0.494 615 Y N 1.619 121.914 120.300 -0.009 0.000 2.480 615 Y HA 0.220 4.770 4.550 0.000 0.000 0.341 615 Y C 0.945 176.831 175.900 -0.023 0.000 1.031 615 Y CA 0.079 58.163 58.100 -0.025 0.000 1.295 615 Y CB 0.470 38.911 38.460 -0.031 0.000 1.162 615 Y HN -0.249 nan 8.280 nan 0.000 0.523 616 Q N 2.595 122.442 119.800 0.078 0.000 2.379 616 Q HA 0.333 4.673 4.340 0.000 0.000 0.278 616 Q C -0.777 175.235 176.000 0.020 0.000 1.068 616 Q CA -1.159 54.670 55.803 0.042 0.000 0.816 616 Q CB 2.764 31.511 28.738 0.016 0.000 1.387 616 Q HN 0.633 nan 8.270 nan 0.000 0.413 617 K N 0.684 121.093 120.400 0.015 0.000 2.380 617 K HA 0.532 4.852 4.320 0.000 0.000 0.267 617 K C -0.427 176.163 176.600 -0.017 0.000 0.990 617 K CA 0.087 56.374 56.287 0.000 0.000 0.946 617 K CB 0.511 33.015 32.500 0.006 0.000 0.937 617 K HN 0.643 nan 8.250 nan 0.000 0.491 618 A N 1.391 124.187 122.820 -0.040 0.000 2.488 618 A HA 0.326 4.646 4.320 0.000 0.000 0.298 618 A C -0.892 176.638 177.584 -0.089 0.000 1.044 618 A CA -0.762 51.240 52.037 -0.058 0.000 0.693 618 A CB 1.544 20.497 19.000 -0.078 0.000 1.272 618 A HN 0.538 nan 8.150 nan 0.000 0.402 619 T N 3.877 118.387 114.554 -0.074 0.000 2.723 619 T HA 0.369 4.719 4.350 0.000 0.000 0.297 619 T C -0.183 174.433 174.700 -0.139 0.000 0.925 619 T CA -0.060 61.982 62.100 -0.098 0.000 1.030 619 T CB 0.187 69.025 68.868 -0.049 0.000 0.905 619 T HN 0.570 nan 8.240 nan 0.000 0.502 620 Q N 3.055 122.679 119.800 -0.292 0.000 2.230 620 Q HA 0.525 4.865 4.340 0.000 0.000 0.253 620 Q C -0.085 175.797 176.000 -0.196 0.000 0.919 620 Q CA -0.469 55.169 55.803 -0.275 0.000 0.908 620 Q CB 2.039 30.328 28.738 -0.748 0.000 1.245 620 Q HN 0.540 nan 8.270 nan 0.000 0.437 621 R N 0.530 121.010 120.500 -0.033 0.000 2.538 621 R HA 0.515 4.855 4.340 0.000 0.000 0.292 621 R C -1.110 175.176 176.300 -0.024 0.000 1.008 621 R CA -0.582 55.441 56.100 -0.129 0.000 0.896 621 R CB 1.986 31.936 30.300 -0.584 0.000 1.187 621 R HN 0.278 nan 8.270 nan 0.000 0.440 622 V N 4.733 124.699 119.914 0.086 0.000 2.328 622 V HA 0.264 4.384 4.120 0.000 0.000 0.278 622 V C -0.681 175.475 176.094 0.102 0.000 1.021 622 V CA -0.708 61.672 62.300 0.133 0.000 0.838 622 V CB 0.493 32.475 31.823 0.266 0.000 0.999 622 V HN 0.577 nan 8.190 nan 0.000 0.447 623 Y N 3.871 124.246 120.300 0.125 0.000 2.359 623 Y HA 0.335 4.885 4.550 0.000 0.000 0.330 623 Y C 0.943 176.911 175.900 0.112 0.000 1.143 623 Y CA -0.058 58.139 58.100 0.163 0.000 1.318 623 Y CB 1.253 39.780 38.460 0.112 0.000 1.234 623 Y HN 0.503 nan 8.280 nan 0.000 0.522 624 V N -0.832 119.222 119.914 0.234 0.000 3.070 624 V HA 0.312 4.432 4.120 0.000 0.000 0.355 624 V C 0.031 176.197 176.094 0.120 0.000 1.400 624 V CA -0.298 62.088 62.300 0.144 0.000 1.170 624 V CB -0.614 31.279 31.823 0.116 0.000 1.169 624 V HN 0.603 nan 8.190 nan 0.000 0.554 625 S N 0.026 115.823 115.700 0.160 0.000 2.672 625 S HA 0.643 5.113 4.470 0.000 0.000 0.276 625 S C -1.566 173.065 174.600 0.050 0.000 1.207 625 S CA -1.051 57.212 58.200 0.104 0.000 1.002 625 S CB 1.425 64.718 63.200 0.155 0.000 0.998 625 S HN 0.201 nan 8.310 nan 0.000 0.542 626 P HA -0.043 nan 4.420 nan 0.000 0.218 626 P C 0.810 178.104 177.300 -0.010 0.000 1.148 626 P CA 1.164 64.239 63.100 -0.041 0.000 0.822 626 P CB 0.017 31.689 31.700 -0.047 0.000 0.784 627 E N -0.811 119.401 120.200 0.019 0.000 2.112 627 E HA -0.061 4.289 4.350 0.000 0.000 0.190 627 E C 0.750 177.366 176.600 0.027 0.000 0.979 627 E CA 0.952 57.363 56.400 0.018 0.000 0.814 627 E CB -0.211 29.500 29.700 0.019 0.000 0.762 627 E HN 0.354 nan 8.360 nan 0.000 0.460 628 Q N 0.540 120.375 119.800 0.057 0.000 3.122 628 Q HA 0.233 4.574 4.340 0.000 0.000 0.282 628 Q C -2.544 173.540 176.000 0.141 0.000 0.947 628 Q CA -1.638 54.201 55.803 0.061 0.000 0.812 628 Q CB 1.837 30.558 28.738 -0.029 0.000 1.333 628 Q HN 0.071 nan 8.270 nan 0.000 0.430 629 P HA 0.142 nan 4.420 nan 0.000 0.293 629 P C -0.438 177.042 177.300 0.299 0.000 1.300 629 P CA -0.173 63.068 63.100 0.236 0.000 0.792 629 P CB 1.653 33.511 31.700 0.263 0.000 0.925 630 S N 3.247 119.065 115.700 0.197 0.000 2.537 630 S HA 0.593 5.063 4.470 0.000 0.000 0.275 630 S C -0.317 174.351 174.600 0.113 0.000 1.272 630 S CA -0.036 58.202 58.200 0.065 0.000 1.050 630 S CB -0.186 62.981 63.200 -0.054 0.000 0.961 630 S HN 0.557 nan 8.310 nan 0.000 0.496 631 Y N -0.236 119.998 120.300 -0.110 0.000 2.713 631 Y HA 0.711 5.261 4.550 0.000 0.000 0.335 631 Y C -1.765 174.027 175.900 -0.180 0.000 1.222 631 Y CA -1.435 56.531 58.100 -0.225 0.000 1.061 631 Y CB 0.748 38.926 38.460 -0.470 0.000 1.314 631 Y HN 0.424 nan 8.280 nan 0.000 0.453 632 I N 2.226 122.760 120.570 -0.060 0.000 2.418 632 I HA 0.289 4.459 4.170 0.000 0.000 0.287 632 I C -0.267 175.904 176.117 0.090 0.000 1.008 632 I CA -0.934 60.320 61.300 -0.077 0.000 1.104 632 I CB 2.059 40.000 38.000 -0.098 0.000 1.264 632 I HN 0.737 nan 8.210 nan 0.000 0.438 633 S N 7.101 122.891 115.700 0.150 0.000 2.437 633 S HA 0.236 4.706 4.470 0.000 0.000 0.304 633 S C -0.473 174.176 174.600 0.082 0.000 1.167 633 S CA -0.462 57.837 58.200 0.165 0.000 1.106 633 S CB -0.290 63.035 63.200 0.209 0.000 1.099 633 S HN 0.355 nan 8.310 nan 0.000 0.524 634 L N 8.408 129.683 121.223 0.088 0.000 2.276 634 L HA 0.478 4.818 4.340 0.000 0.000 0.286 634 L C -1.921 174.992 176.870 0.071 0.000 1.061 634 L CA -1.871 53.027 54.840 0.097 0.000 0.807 634 L CB 1.285 43.442 42.059 0.163 0.000 1.177 634 L HN 0.414 nan 8.230 nan 0.000 0.429 635 P HA 0.065 nan 4.420 nan 0.000 0.230 635 P C -0.444 176.850 177.300 -0.009 0.000 1.791 635 P CA -0.092 62.998 63.100 -0.017 0.000 1.020 635 P CB 0.035 31.697 31.700 -0.064 0.000 1.977 636 V N 3.582 123.498 119.914 0.003 0.000 2.881 636 V HA 0.279 4.399 4.120 0.000 0.000 0.303 636 V C 1.229 177.292 176.094 -0.052 0.000 1.070 636 V CA 0.101 62.396 62.300 -0.008 0.000 1.074 636 V CB 0.471 32.258 31.823 -0.061 0.000 1.012 636 V HN 0.513 nan 8.190 nan 0.000 0.482 637 R N 0.000 120.473 120.500 -0.044 0.000 2.786 637 R HA 0.000 4.340 4.340 0.000 0.000 0.208 637 R CA 0.000 56.067 56.100 -0.055 0.000 0.921 637 R CB 0.000 30.266 30.300 -0.056 0.000 0.687 637 R HN 0.000 nan 8.270 nan 0.000 0.535