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 2c6s_1_M DATA FIRST_RESID 49 DATA SEQUENCE TGGRNSIRYS ELAPLFDTTR VYLVDNKSTD VASLNYQNDH SNFLTTVIQN DATA SEQUENCE NDYSPGEAST QTINLDDRSH WGGDLKTILH TNMPNVNEFM FTNKFKARVM DATA SEQUENCE VSRSLTKDKQ VELKYEWVEF TLPEGNYSET MTIDLMNNAI VEHYLKVGRQ DATA SEQUENCE NGVLESDIGV KFDTRNFRLG FDPVTGLVMP GVYTNEAFHP DIILLPGCGV DATA SEQUENCE DFTHSRLSNL LGIRKRQPFQ EGFRITYDDL EGGNIPALLD VDAYQASLXX DATA SEQUENCE XXXXXXXXXX XXXLKPVIKP LTEDSKKRSY NLISNDSTFT QYRSWYLAYN DATA SEQUENCE YGDPQTGIRS WTLLCTPDVT CGSEQVYWSL PDMMQDPVTF RSTSQISNFP DATA SEQUENCE VVGAELLPVH SKSFYNDQAV YSQLIRQFTS LTHVFNRFPE NQILARPPAP DATA SEQUENCE TITTVSENVP ALTDHGTLPL RNSIGGVQRV TITDARRRTC PYVYKALGIV DATA SEQUENCE SPRVLSSRT 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 49 T HA 0.000 nan 4.350 nan 0.000 0.228 49 T C 0.000 174.659 174.700 -0.068 0.000 1.109 49 T CA 0.000 62.045 62.100 -0.091 0.000 1.349 49 T CB 0.000 68.829 68.868 -0.064 0.000 0.612 50 G N 1.214 109.988 108.800 -0.042 0.000 2.559 50 G HA2 0.316 4.276 3.960 -0.001 0.000 0.216 50 G HA3 0.316 4.276 3.960 -0.001 0.000 0.216 50 G C 1.067 175.941 174.900 -0.044 0.000 1.126 50 G CA 1.125 46.211 45.100 -0.023 0.000 0.778 50 G HN 0.669 nan 8.290 nan 0.000 0.543 51 G N 0.487 109.247 108.800 -0.066 0.000 2.961 51 G HA2 0.204 4.163 3.960 -0.001 0.000 0.150 51 G HA3 0.204 4.163 3.960 -0.001 0.000 0.150 51 G C 0.234 175.068 174.900 -0.110 0.000 1.864 51 G CA -0.480 44.572 45.100 -0.081 0.000 0.992 51 G HN 0.195 nan 8.290 nan 0.000 0.458 52 R N 1.798 122.233 120.500 -0.109 0.000 2.215 52 R HA 0.235 4.575 4.340 -0.001 0.000 0.337 52 R C -0.645 175.607 176.300 -0.081 0.000 1.010 52 R CA -0.438 55.598 56.100 -0.107 0.000 0.871 52 R CB 0.521 30.772 30.300 -0.082 0.000 1.134 52 R HN 0.633 nan 8.270 nan 0.000 0.477 53 N N -0.984 117.690 118.700 -0.044 0.000 2.351 53 N HA 0.015 4.754 4.740 -0.001 0.000 0.254 53 N C -0.777 174.930 175.510 0.328 0.000 1.241 53 N CA -0.491 52.617 53.050 0.097 0.000 0.883 53 N CB 0.578 39.098 38.487 0.055 0.000 1.202 53 N HN 0.061 nan 8.380 nan 0.000 0.512 54 S N 0.870 116.688 115.700 0.196 0.000 2.548 54 S HA 0.393 4.863 4.470 -0.001 0.000 0.277 54 S C 0.289 174.996 174.600 0.179 0.000 1.315 54 S CA -0.418 57.866 58.200 0.140 0.000 1.050 54 S CB 0.709 63.917 63.200 0.014 0.000 0.918 54 S HN 0.279 nan 8.310 nan 0.000 0.497 55 I N 3.022 123.666 120.570 0.123 0.000 2.464 55 I HA 0.358 4.527 4.170 -0.001 0.000 0.277 55 I C 0.149 176.283 176.117 0.029 0.000 1.040 55 I CA -0.306 60.979 61.300 -0.025 0.000 1.153 55 I CB 0.756 38.681 38.000 -0.125 0.000 1.274 55 I HN 0.332 nan 8.210 nan 0.000 0.469 56 R N 3.460 123.973 120.500 0.022 0.000 2.407 56 R HA 0.405 4.745 4.340 -0.001 0.000 0.303 56 R C -0.556 175.791 176.300 0.078 0.000 0.981 56 R CA -0.564 55.569 56.100 0.053 0.000 0.905 56 R CB 2.175 32.492 30.300 0.028 0.000 1.099 56 R HN 0.429 nan 8.270 nan 0.000 0.459 57 Y N 1.248 121.535 120.300 -0.021 0.000 3.052 57 Y HA 0.217 4.767 4.550 -0.001 0.000 0.468 57 Y C 1.229 177.113 175.900 -0.027 0.000 1.283 57 Y CA -0.106 57.977 58.100 -0.029 0.000 1.807 57 Y CB -0.336 38.118 38.460 -0.011 0.000 1.580 57 Y HN 0.530 nan 8.280 nan 0.000 0.782 58 S N -0.354 114.705 115.700 -1.068 0.000 2.646 58 S HA 0.089 4.558 4.470 -0.001 0.000 0.192 58 S C 0.543 174.921 174.600 -0.370 0.000 1.218 58 S CA 0.250 58.034 58.200 -0.694 0.000 1.545 58 S CB -0.532 62.174 63.200 -0.825 0.000 0.737 58 S HN 0.548 nan 8.310 nan 0.000 0.467 59 E N 0.864 120.894 120.200 -0.284 0.000 2.301 59 E HA 0.130 4.479 4.350 -0.001 0.000 0.195 59 E C 0.170 176.718 176.600 -0.087 0.000 1.171 59 E CA -0.207 56.114 56.400 -0.130 0.000 1.142 59 E CB -0.041 29.618 29.700 -0.069 0.000 1.218 59 E HN 0.207 nan 8.360 nan 0.000 0.448 60 L N 0.483 121.637 121.223 -0.115 0.000 2.543 60 L HA 0.397 4.736 4.340 -0.001 0.000 0.181 60 L C 0.060 176.962 176.870 0.052 0.000 1.437 60 L CA 0.161 55.019 54.840 0.029 0.000 3.059 60 L CB 0.091 42.268 42.059 0.197 0.000 2.916 60 L HN 0.036 nan 8.230 nan 0.000 1.037 61 A N -0.925 121.953 122.820 0.096 0.000 2.422 61 A HA 0.725 5.044 4.320 -0.001 0.000 0.302 61 A C -2.605 175.042 177.584 0.105 0.000 1.041 61 A CA -1.202 50.886 52.037 0.085 0.000 0.708 61 A CB 0.747 19.791 19.000 0.073 0.000 1.257 61 A HN 0.257 nan 8.150 nan 0.000 0.414 62 P HA 0.349 nan 4.420 nan 0.000 0.276 62 P C -0.964 176.453 177.300 0.196 0.000 1.264 62 P CA 0.337 63.550 63.100 0.190 0.000 0.769 62 P CB 0.399 32.250 31.700 0.251 0.000 0.840 63 L N 5.363 126.685 121.223 0.166 0.000 2.335 63 L HA 0.390 4.729 4.340 -0.001 0.000 0.268 63 L C 0.127 177.127 176.870 0.216 0.000 1.037 63 L CA -0.899 54.000 54.840 0.099 0.000 0.895 63 L CB -0.257 41.830 42.059 0.047 0.000 1.266 63 L HN 0.322 nan 8.230 nan 0.000 0.439 64 F N 0.327 120.307 119.950 0.050 0.000 2.410 64 F HA 0.617 5.143 4.527 -0.001 0.000 0.348 64 F C 0.143 175.997 175.800 0.089 0.000 1.106 64 F CA -0.825 57.224 58.000 0.082 0.000 1.163 64 F CB 0.534 39.581 39.000 0.079 0.000 1.129 64 F HN 0.343 nan 8.300 nan 0.000 0.516 65 D N 1.390 122.013 120.400 0.372 0.000 9.828 65 D HA -0.168 4.471 4.640 -0.001 0.000 0.287 65 D C -0.110 176.313 176.300 0.205 0.000 2.774 65 D CA 0.871 55.043 54.000 0.286 0.000 2.585 65 D CB -0.408 40.512 40.800 0.200 0.000 1.060 65 D HN 1.181 nan 8.370 nan 0.000 0.782 66 T N 0.902 115.603 114.554 0.245 0.000 0.551 66 T HA -0.140 4.209 4.350 -0.001 0.000 0.773 66 T C -0.141 174.573 174.700 0.023 0.000 0.992 66 T CA 1.955 64.133 62.100 0.130 0.000 4.071 66 T CB -0.081 68.852 68.868 0.109 0.000 2.300 66 T HN 0.614 nan 8.240 nan 0.000 0.398 67 T N 4.750 119.274 114.554 -0.049 0.000 2.647 67 T HA 0.659 5.008 4.350 -0.001 0.000 0.295 67 T C -1.312 173.283 174.700 -0.173 0.000 1.126 67 T CA -0.972 61.070 62.100 -0.097 0.000 1.040 67 T CB 0.956 69.766 68.868 -0.098 0.000 1.472 67 T HN 0.665 nan 8.240 nan 0.000 0.500 68 R N 1.462 121.805 120.500 -0.262 0.000 2.445 68 R HA 0.655 4.994 4.340 -0.001 0.000 0.308 68 R C -0.913 175.022 176.300 -0.609 0.000 0.961 68 R CA -0.536 55.269 56.100 -0.492 0.000 0.862 68 R CB 1.379 31.226 30.300 -0.755 0.000 1.144 68 R HN 0.473 nan 8.270 nan 0.000 0.447 69 V N 1.156 120.746 119.914 -0.539 0.000 2.581 69 V HA 0.559 4.679 4.120 -0.001 0.000 0.303 69 V C -0.850 175.051 176.094 -0.321 0.000 1.041 69 V CA -1.117 60.961 62.300 -0.372 0.000 0.907 69 V CB 1.310 33.014 31.823 -0.198 0.000 0.994 69 V HN 0.582 nan 8.190 nan 0.000 0.442 70 Y N 3.236 123.517 120.300 -0.032 0.000 2.331 70 Y HA 0.679 5.228 4.550 -0.001 0.000 0.334 70 Y C -0.213 175.699 175.900 0.019 0.000 0.960 70 Y CA -0.911 57.187 58.100 -0.003 0.000 1.130 70 Y CB 1.833 40.297 38.460 0.006 0.000 1.164 70 Y HN 0.505 nan 8.280 nan 0.000 0.458 71 L N 5.708 127.054 121.223 0.205 0.000 2.288 71 L HA 0.552 4.891 4.340 -0.001 0.000 0.283 71 L C -0.520 176.501 176.870 0.252 0.000 1.072 71 L CA -0.867 54.072 54.840 0.166 0.000 0.862 71 L CB 0.040 42.153 42.059 0.089 0.000 1.245 71 L HN 0.418 nan 8.230 nan 0.000 0.432 72 V N -1.458 118.618 119.914 0.269 0.000 2.540 72 V HA 0.462 4.582 4.120 -0.001 0.000 0.302 72 V C 0.184 176.511 176.094 0.387 0.000 1.035 72 V CA -0.710 61.756 62.300 0.276 0.000 0.873 72 V CB 1.747 33.649 31.823 0.132 0.000 0.992 72 V HN 0.615 nan 8.190 nan 0.000 0.428 73 D N 2.550 123.143 120.400 0.321 0.000 2.213 73 D HA -0.106 4.534 4.640 -0.001 0.000 0.205 73 D C 1.371 177.697 176.300 0.042 0.000 0.961 73 D CA 1.335 55.348 54.000 0.023 0.000 0.853 73 D CB -0.431 40.190 40.800 -0.298 0.000 0.967 73 D HN 0.658 nan 8.370 nan 0.000 0.496 74 N N -0.160 118.587 118.700 0.078 0.000 2.571 74 N HA -0.050 4.689 4.740 -0.001 0.000 0.189 74 N C 0.104 175.646 175.510 0.053 0.000 1.154 74 N CA 0.068 53.155 53.050 0.062 0.000 0.907 74 N CB 0.092 38.611 38.487 0.053 0.000 0.977 74 N HN -0.057 nan 8.380 nan 0.000 0.449 75 K N 1.144 121.585 120.400 0.068 0.000 2.402 75 K HA 0.013 4.332 4.320 -0.001 0.000 0.279 75 K C 0.553 177.183 176.600 0.049 0.000 1.082 75 K CA 0.168 56.490 56.287 0.059 0.000 1.080 75 K CB 0.531 33.078 32.500 0.079 0.000 0.899 75 K HN 0.124 nan 8.250 nan 0.000 0.469 76 S N 1.853 117.576 115.700 0.037 0.000 2.387 76 S HA -0.199 4.270 4.470 -0.001 0.000 0.230 76 S C 1.968 176.589 174.600 0.036 0.000 1.035 76 S CA 2.195 60.415 58.200 0.033 0.000 1.014 76 S CB -0.177 63.038 63.200 0.024 0.000 0.836 76 S HN 0.878 nan 8.310 nan 0.000 0.466 77 T N 1.801 116.377 114.554 0.037 0.000 2.737 77 T HA -0.164 4.185 4.350 -0.001 0.000 0.265 77 T C 1.546 176.270 174.700 0.041 0.000 1.038 77 T CA 1.716 63.838 62.100 0.037 0.000 1.144 77 T CB -0.640 68.252 68.868 0.039 0.000 0.866 77 T HN 0.529 nan 8.240 nan 0.000 0.434 78 D N 1.225 121.657 120.400 0.052 0.000 2.234 78 D HA -0.021 4.618 4.640 -0.001 0.000 0.205 78 D C 2.104 178.440 176.300 0.060 0.000 0.962 78 D CA 0.554 54.589 54.000 0.059 0.000 0.855 78 D CB -0.981 39.867 40.800 0.079 0.000 0.951 78 D HN 0.397 nan 8.370 nan 0.000 0.500 79 V N 0.843 120.792 119.914 0.058 0.000 2.370 79 V HA -0.288 3.832 4.120 -0.001 0.000 0.252 79 V C 2.647 178.794 176.094 0.089 0.000 1.068 79 V CA 2.083 64.417 62.300 0.056 0.000 1.061 79 V CB -0.915 30.936 31.823 0.046 0.000 0.656 79 V HN 0.475 nan 8.190 nan 0.000 0.455 80 A N -1.098 121.765 122.820 0.072 0.000 1.843 80 A HA -0.118 4.201 4.320 -0.001 0.000 0.213 80 A C 2.462 180.032 177.584 -0.023 0.000 1.202 80 A CA 1.734 53.806 52.037 0.058 0.000 0.607 80 A CB -0.680 18.335 19.000 0.024 0.000 0.847 80 A HN 0.478 nan 8.150 nan 0.000 0.445 81 S N -0.576 115.114 115.700 -0.016 0.000 2.356 81 S HA 0.078 4.548 4.470 -0.001 0.000 0.223 81 S C 0.618 175.202 174.600 -0.027 0.000 1.032 81 S CA 1.438 59.614 58.200 -0.039 0.000 1.005 81 S CB -0.553 62.645 63.200 -0.004 0.000 0.867 81 S HN 0.538 nan 8.310 nan 0.000 0.449 82 L N -1.835 119.401 121.223 0.023 0.000 2.359 82 L HA 0.702 5.041 4.340 -0.001 0.000 0.256 82 L C -0.026 176.895 176.870 0.084 0.000 1.026 82 L CA -1.011 53.858 54.840 0.049 0.000 0.828 82 L CB 0.905 42.996 42.059 0.053 0.000 1.406 82 L HN -0.182 nan 8.230 nan 0.000 0.413 83 N N -1.166 117.591 118.700 0.095 0.000 2.965 83 N HA -0.308 4.431 4.740 -0.001 0.000 0.232 83 N C 0.663 176.232 175.510 0.098 0.000 0.913 83 N CA 1.646 54.748 53.050 0.086 0.000 0.981 83 N CB -1.567 36.955 38.487 0.057 0.000 1.077 83 N HN 0.968 nan 8.380 nan 0.000 0.589 84 Y N 1.712 121.997 120.300 -0.025 0.000 2.062 84 Y HA -0.263 4.286 4.550 -0.001 0.000 0.276 84 Y C 1.979 177.849 175.900 -0.049 0.000 1.189 84 Y CA 2.788 60.867 58.100 -0.035 0.000 1.130 84 Y CB 0.008 38.454 38.460 -0.022 0.000 0.959 84 Y HN 0.421 nan 8.280 nan 0.000 0.499 85 Q N 0.442 120.329 119.800 0.146 0.000 2.341 85 Q HA 0.275 4.614 4.340 -0.001 0.000 0.325 85 Q C -1.034 174.955 176.000 -0.018 0.000 0.920 85 Q CA -0.270 55.537 55.803 0.008 0.000 1.065 85 Q CB -0.023 28.737 28.738 0.035 0.000 1.218 85 Q HN 0.319 nan 8.270 nan 0.000 0.434 86 N N 1.432 120.114 118.700 -0.031 0.000 2.405 86 N HA 0.233 4.972 4.740 -0.001 0.000 0.285 86 N C -1.034 174.407 175.510 -0.114 0.000 1.262 86 N CA -0.289 52.737 53.050 -0.040 0.000 0.773 86 N CB 1.981 40.484 38.487 0.026 0.000 1.490 86 N HN 0.285 nan 8.380 nan 0.000 0.486 87 D N -1.212 119.119 120.400 -0.115 0.000 2.509 87 D HA 0.226 4.865 4.640 -0.001 0.000 0.275 87 D C 0.347 176.492 176.300 -0.257 0.000 1.189 87 D CA 0.295 54.176 54.000 -0.197 0.000 1.098 87 D CB 0.276 40.994 40.800 -0.137 0.000 1.177 87 D HN 0.539 nan 8.370 nan 0.000 0.599 88 H N -2.320 116.669 119.070 -0.137 0.000 2.648 88 H HA 0.242 4.798 4.556 -0.001 0.000 0.265 88 H C 0.836 176.217 175.328 0.089 0.000 0.961 88 H CA 0.590 56.524 56.048 -0.190 0.000 1.185 88 H CB 0.488 30.133 29.762 -0.196 0.000 1.449 88 H HN 0.287 nan 8.280 nan 0.000 0.523 89 S N -0.176 115.621 115.700 0.162 0.000 2.614 89 S HA 0.112 4.581 4.470 -0.001 0.000 0.230 89 S C 0.227 174.893 174.600 0.110 0.000 0.952 89 S CA -0.454 57.812 58.200 0.111 0.000 0.949 89 S CB -0.099 63.099 63.200 -0.004 0.000 0.786 89 S HN 0.264 nan 8.310 nan 0.000 0.478 90 N N 0.547 119.386 118.700 0.233 0.000 2.905 90 N HA 0.410 5.149 4.740 -0.001 0.000 0.255 90 N C -1.184 174.504 175.510 0.297 0.000 1.199 90 N CA -0.651 52.501 53.050 0.169 0.000 0.911 90 N CB 0.616 39.131 38.487 0.047 0.000 1.550 90 N HN 0.399 nan 8.380 nan 0.000 0.599 91 F N 0.704 120.668 119.950 0.024 0.000 2.779 91 F HA 0.700 5.226 4.527 -0.001 0.000 0.316 91 F C -1.848 173.980 175.800 0.046 0.000 1.164 91 F CA -1.236 56.777 58.000 0.022 0.000 0.924 91 F CB 1.302 40.307 39.000 0.008 0.000 1.348 91 F HN 0.043 nan 8.300 nan 0.000 0.467 92 L N 1.494 122.836 121.223 0.198 0.000 2.346 92 L HA 0.701 5.040 4.340 -0.001 0.000 0.276 92 L C -0.528 176.430 176.870 0.147 0.000 1.006 92 L CA -0.688 54.199 54.840 0.078 0.000 0.817 92 L CB 2.076 44.184 42.059 0.083 0.000 1.272 92 L HN 0.756 nan 8.230 nan 0.000 0.421 93 T N 0.254 114.849 114.554 0.068 0.000 2.863 93 T HA 0.373 4.723 4.350 -0.001 0.000 0.285 93 T C -0.170 174.572 174.700 0.071 0.000 1.009 93 T CA -0.479 61.694 62.100 0.122 0.000 0.989 93 T CB 1.587 70.535 68.868 0.134 0.000 1.004 93 T HN 0.687 nan 8.240 nan 0.000 0.455 94 T N 1.166 115.768 114.554 0.079 0.000 2.739 94 T HA 0.295 4.645 4.350 -0.001 0.000 0.298 94 T C 1.110 175.838 174.700 0.047 0.000 0.929 94 T CA -0.719 61.414 62.100 0.054 0.000 1.014 94 T CB 0.054 68.957 68.868 0.058 0.000 0.914 94 T HN 0.297 nan 8.240 nan 0.000 0.509 95 V N 3.436 123.362 119.914 0.020 0.000 3.623 95 V HA 0.250 4.369 4.120 -0.001 0.000 0.271 95 V C 1.036 177.106 176.094 -0.040 0.000 1.248 95 V CA 0.045 62.349 62.300 0.006 0.000 1.156 95 V CB -0.988 30.824 31.823 -0.019 0.000 0.870 95 V HN 0.866 nan 8.190 nan 0.000 0.453 96 I N 1.423 121.968 120.570 -0.041 0.000 2.260 96 I HA 0.179 4.348 4.170 -0.001 0.000 0.297 96 I C 0.534 176.637 176.117 -0.023 0.000 1.143 96 I CA 0.037 61.281 61.300 -0.094 0.000 1.271 96 I CB 0.626 38.603 38.000 -0.039 0.000 1.461 96 I HN 0.158 nan 8.210 nan 0.000 0.530 97 Q N 3.603 123.382 119.800 -0.035 0.000 2.404 97 Q HA 0.103 4.442 4.340 -0.001 0.000 0.272 97 Q C -0.015 175.996 176.000 0.019 0.000 0.939 97 Q CA 0.043 55.855 55.803 0.015 0.000 0.945 97 Q CB -0.437 28.326 28.738 0.042 0.000 1.195 97 Q HN 0.411 nan 8.270 nan 0.000 0.415 98 N N 0.466 119.200 118.700 0.057 0.000 2.425 98 N HA 0.029 4.768 4.740 -0.001 0.000 0.268 98 N C 0.432 176.008 175.510 0.110 0.000 0.991 98 N CA -0.085 53.038 53.050 0.122 0.000 0.931 98 N CB 0.986 39.662 38.487 0.315 0.000 1.130 98 N HN 0.231 nan 8.380 nan 0.000 0.493 99 N N 3.322 122.048 118.700 0.043 0.000 2.104 99 N HA -0.183 4.557 4.740 -0.001 0.000 0.190 99 N C 0.102 175.584 175.510 -0.046 0.000 1.024 99 N CA 1.702 54.755 53.050 0.005 0.000 0.853 99 N CB 0.058 38.541 38.487 -0.008 0.000 1.008 99 N HN 0.523 nan 8.380 nan 0.000 0.424 100 D N -1.435 118.883 120.400 -0.137 0.000 2.338 100 D HA 0.054 4.693 4.640 -0.001 0.000 0.239 100 D C -0.804 175.175 176.300 -0.536 0.000 1.095 100 D CA 0.515 54.336 54.000 -0.299 0.000 0.888 100 D CB 0.039 40.615 40.800 -0.372 0.000 0.899 100 D HN 0.409 nan 8.370 nan 0.000 0.525 101 Y N -0.424 119.904 120.300 0.045 0.000 2.485 101 Y HA 0.264 4.813 4.550 -0.001 0.000 0.345 101 Y C 0.341 176.261 175.900 0.034 0.000 0.998 101 Y CA -1.409 56.718 58.100 0.046 0.000 1.059 101 Y CB 1.733 40.234 38.460 0.070 0.000 1.234 101 Y HN -0.308 nan 8.280 nan 0.000 0.461 102 S N 4.920 120.766 115.700 0.245 0.000 2.498 102 S HA 0.080 4.550 4.470 -0.001 0.000 0.281 102 S C -1.639 173.038 174.600 0.129 0.000 1.265 102 S CA -1.173 57.111 58.200 0.139 0.000 1.071 102 S CB 0.545 63.811 63.200 0.109 0.000 0.894 102 S HN 0.475 nan 8.310 nan 0.000 0.491 103 P HA 0.023 nan 4.420 nan 0.000 0.228 103 P C 1.407 178.738 177.300 0.053 0.000 1.151 103 P CA 0.979 64.124 63.100 0.075 0.000 0.770 103 P CB -0.298 31.437 31.700 0.058 0.000 0.786 104 G N 0.878 109.705 108.800 0.045 0.000 2.425 104 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.213 104 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.213 104 G C 1.470 176.386 174.900 0.027 0.000 1.201 104 G CA 0.192 45.310 45.100 0.029 0.000 0.799 104 G HN 0.294 nan 8.290 nan 0.000 0.534 105 E N 0.993 121.217 120.200 0.040 0.000 2.515 105 E HA 0.113 4.463 4.350 -0.001 0.000 0.201 105 E C 2.372 178.965 176.600 -0.013 0.000 1.071 105 E CA 0.548 56.963 56.400 0.025 0.000 0.880 105 E CB -0.087 29.650 29.700 0.061 0.000 0.828 105 E HN 0.343 nan 8.360 nan 0.000 0.540 106 A N 0.800 123.629 122.820 0.014 0.000 1.930 106 A HA -0.148 4.171 4.320 -0.001 0.000 0.215 106 A C 2.299 179.866 177.584 -0.028 0.000 1.176 106 A CA 1.351 53.380 52.037 -0.013 0.000 0.632 106 A CB -0.580 18.452 19.000 0.053 0.000 0.819 106 A HN 0.450 nan 8.150 nan 0.000 0.445 107 S N 0.234 115.927 115.700 -0.010 0.000 2.380 107 S HA -0.252 4.218 4.470 -0.001 0.000 0.229 107 S C 1.860 176.443 174.600 -0.028 0.000 1.043 107 S CA 2.252 60.444 58.200 -0.014 0.000 1.038 107 S CB -1.625 61.572 63.200 -0.006 0.000 0.872 107 S HN 0.547 nan 8.310 nan 0.000 0.456 108 T N 1.934 116.463 114.554 -0.041 0.000 2.653 108 T HA -0.175 4.175 4.350 -0.001 0.000 0.268 108 T C 0.979 175.640 174.700 -0.065 0.000 1.035 108 T CA 1.591 63.659 62.100 -0.054 0.000 1.154 108 T CB -0.558 68.268 68.868 -0.069 0.000 0.862 108 T HN 0.620 nan 8.240 nan 0.000 0.441 109 Q N 1.355 121.105 119.800 -0.083 0.000 2.394 109 Q HA 0.343 4.682 4.340 -0.001 0.000 0.248 109 Q C -0.270 175.725 176.000 -0.008 0.000 0.992 109 Q CA 0.030 55.794 55.803 -0.064 0.000 0.888 109 Q CB 0.700 29.407 28.738 -0.052 0.000 1.257 109 Q HN 0.359 nan 8.270 nan 0.000 0.462 110 T N 0.398 114.957 114.554 0.008 0.000 2.856 110 T HA 0.360 4.709 4.350 -0.001 0.000 0.283 110 T C 0.830 175.562 174.700 0.053 0.000 1.008 110 T CA -0.825 61.278 62.100 0.005 0.000 0.997 110 T CB 1.025 69.879 68.868 -0.023 0.000 0.992 110 T HN 0.382 nan 8.240 nan 0.000 0.454 111 I N 0.879 121.453 120.570 0.006 0.000 2.286 111 I HA -0.044 4.126 4.170 -0.001 0.000 0.245 111 I C 0.371 176.465 176.117 -0.039 0.000 1.104 111 I CA 0.930 62.224 61.300 -0.010 0.000 1.397 111 I CB -0.957 36.992 38.000 -0.086 0.000 1.072 111 I HN 0.769 nan 8.210 nan 0.000 0.417 112 N N 1.794 120.450 118.700 -0.074 0.000 2.537 112 N HA -0.178 4.561 4.740 -0.001 0.000 0.286 112 N C -0.546 174.861 175.510 -0.171 0.000 1.245 112 N CA 0.443 53.438 53.050 -0.092 0.000 0.704 112 N CB -1.398 37.062 38.487 -0.045 0.000 0.910 112 N HN 0.212 nan 8.380 nan 0.000 0.542 113 L N 0.653 121.694 121.223 -0.303 0.000 2.417 113 L HA 0.175 4.515 4.340 -0.001 0.000 0.268 113 L C 1.216 177.982 176.870 -0.173 0.000 1.158 113 L CA -0.345 54.141 54.840 -0.589 0.000 0.819 113 L CB 0.390 41.739 42.059 -1.184 0.000 1.112 113 L HN 0.262 nan 8.230 nan 0.000 0.458 114 D N 1.538 122.048 120.400 0.184 0.000 2.493 114 D HA -0.046 4.593 4.640 -0.001 0.000 0.240 114 D C -0.205 176.299 176.300 0.340 0.000 1.142 114 D CA -0.085 54.112 54.000 0.330 0.000 0.872 114 D CB 0.865 41.863 40.800 0.330 0.000 1.173 114 D HN 0.430 nan 8.370 nan 0.000 0.467 115 D N 2.244 122.717 120.400 0.120 0.000 2.881 115 D HA 0.106 4.745 4.640 -0.001 0.000 0.240 115 D C 0.988 177.286 176.300 -0.003 0.000 1.249 115 D CA -0.157 53.868 54.000 0.041 0.000 0.839 115 D CB 0.254 41.062 40.800 0.013 0.000 1.042 115 D HN 0.229 nan 8.370 nan 0.000 0.475 116 R N -0.446 120.048 120.500 -0.011 0.000 2.412 116 R HA 0.247 4.586 4.340 -0.001 0.000 0.212 116 R C -0.340 175.891 176.300 -0.114 0.000 0.878 116 R CA 0.165 56.233 56.100 -0.054 0.000 1.022 116 R CB 0.760 31.033 30.300 -0.044 0.000 1.265 116 R HN 0.081 nan 8.270 nan 0.000 0.620 117 S N -0.264 115.319 115.700 -0.195 0.000 2.542 117 S HA 0.389 4.858 4.470 -0.001 0.000 0.293 117 S C -1.232 173.083 174.600 -0.475 0.000 1.089 117 S CA -0.859 57.149 58.200 -0.319 0.000 0.961 117 S CB 1.799 64.730 63.200 -0.448 0.000 1.062 117 S HN 0.129 nan 8.310 nan 0.000 0.483 118 H N 0.481 119.428 119.070 -0.203 0.000 2.767 118 H HA 0.151 4.706 4.556 -0.001 0.000 0.316 118 H C -0.960 174.250 175.328 -0.196 0.000 1.059 118 H CA 0.296 56.281 56.048 -0.104 0.000 1.461 118 H CB 0.400 30.131 29.762 -0.052 0.000 1.475 118 H HN 0.568 nan 8.280 nan 0.000 0.531 119 W N 1.647 122.922 121.300 -0.041 0.000 2.359 119 W HA 0.458 5.118 4.660 -0.001 0.000 0.344 119 W C 0.685 177.222 176.519 0.031 0.000 1.170 119 W CA -0.263 57.076 57.345 -0.009 0.000 1.296 119 W CB 1.339 30.775 29.460 -0.039 0.000 1.197 119 W HN 0.621 nan 8.180 nan 0.000 0.618 120 G N -0.353 108.624 108.800 0.296 0.000 2.714 120 G HA2 0.697 4.656 3.960 -0.001 0.000 0.292 120 G HA3 0.697 4.656 3.960 -0.001 0.000 0.292 120 G C -1.374 173.624 174.900 0.163 0.000 1.308 120 G CA -0.927 44.279 45.100 0.177 0.000 0.964 120 G HN 0.687 nan 8.290 nan 0.000 0.484 121 G N -0.324 108.525 108.800 0.082 0.000 2.719 121 G HA2 0.463 4.423 3.960 -0.001 0.000 0.298 121 G HA3 0.463 4.423 3.960 -0.001 0.000 0.298 121 G C -1.409 173.499 174.900 0.013 0.000 1.433 121 G CA -0.461 44.662 45.100 0.039 0.000 1.034 121 G HN 0.476 nan 8.290 nan 0.000 0.517 122 D N 1.647 122.051 120.400 0.005 0.000 2.383 122 D HA 0.195 4.834 4.640 -0.001 0.000 0.252 122 D C -0.648 175.635 176.300 -0.030 0.000 1.166 122 D CA -0.132 53.864 54.000 -0.007 0.000 0.879 122 D CB 1.570 42.367 40.800 -0.006 0.000 1.164 122 D HN 0.152 nan 8.370 nan 0.000 0.462 123 L N 4.162 125.367 121.223 -0.031 0.000 2.305 123 L HA 0.416 4.755 4.340 -0.001 0.000 0.284 123 L C -0.579 176.257 176.870 -0.057 0.000 1.013 123 L CA -0.367 54.437 54.840 -0.060 0.000 0.819 123 L CB 1.138 43.145 42.059 -0.087 0.000 1.227 123 L HN 0.236 nan 8.230 nan 0.000 0.417 124 K N 2.540 122.892 120.400 -0.080 0.000 2.259 124 K HA 0.793 5.113 4.320 -0.001 0.000 0.252 124 K C -1.070 175.444 176.600 -0.143 0.000 0.936 124 K CA -0.687 55.548 56.287 -0.086 0.000 0.810 124 K CB 2.040 34.511 32.500 -0.049 0.000 1.143 124 K HN 0.701 nan 8.250 nan 0.000 0.427 125 T N -0.547 113.903 114.554 -0.173 0.000 2.916 125 T HA 0.542 4.892 4.350 -0.001 0.000 0.298 125 T C -0.247 174.431 174.700 -0.038 0.000 1.031 125 T CA -0.792 61.152 62.100 -0.259 0.000 0.993 125 T CB 0.856 69.242 68.868 -0.804 0.000 1.045 125 T HN 0.356 nan 8.240 nan 0.000 0.454 126 I N 3.374 123.988 120.570 0.073 0.000 2.371 126 I HA 0.392 4.561 4.170 -0.001 0.000 0.282 126 I C -0.969 175.307 176.117 0.266 0.000 1.031 126 I CA -0.905 60.476 61.300 0.135 0.000 1.180 126 I CB 1.379 39.435 38.000 0.094 0.000 1.336 126 I HN 0.472 nan 8.210 nan 0.000 0.467 127 L N 7.283 128.695 121.223 0.314 0.000 2.329 127 L HA 0.560 4.899 4.340 -0.001 0.000 0.279 127 L C -0.985 176.068 176.870 0.303 0.000 1.014 127 L CA -0.019 55.049 54.840 0.379 0.000 0.814 127 L CB 1.379 43.739 42.059 0.503 0.000 1.257 127 L HN 0.515 nan 8.230 nan 0.000 0.424 128 H N 2.360 121.513 119.070 0.139 0.000 2.954 128 H HA 0.584 5.139 4.556 -0.001 0.000 0.361 128 H C -1.413 173.981 175.328 0.110 0.000 1.122 128 H CA -0.377 55.728 56.048 0.094 0.000 1.217 128 H CB 1.759 31.550 29.762 0.048 0.000 1.776 128 H HN 0.790 nan 8.280 nan 0.000 0.533 129 T N 1.178 115.679 114.554 -0.088 0.000 2.930 129 T HA 0.320 4.669 4.350 -0.001 0.000 0.290 129 T C 0.212 174.758 174.700 -0.257 0.000 1.052 129 T CA -1.084 60.965 62.100 -0.085 0.000 1.017 129 T CB 1.727 70.618 68.868 0.038 0.000 1.137 129 T HN 0.704 nan 8.240 nan 0.000 0.511 130 N N 0.327 119.019 118.700 -0.014 0.000 2.433 130 N HA 0.183 4.922 4.740 -0.001 0.000 0.270 130 N C -0.361 175.086 175.510 -0.105 0.000 1.354 130 N CA -0.239 52.802 53.050 -0.015 0.000 0.889 130 N CB 0.576 39.181 38.487 0.196 0.000 1.285 130 N HN 0.560 nan 8.380 nan 0.000 0.503 131 M N 2.844 122.283 119.600 -0.268 0.000 2.219 131 M HA 0.225 4.705 4.480 -0.001 0.000 0.353 131 M C -2.222 173.762 176.300 -0.526 0.000 1.304 131 M CA -0.924 53.925 55.300 -0.752 0.000 1.115 131 M CB 0.830 33.040 32.600 -0.650 0.000 1.664 131 M HN -0.002 nan 8.290 nan 0.000 0.459 132 P HA 0.123 nan 4.420 nan 0.000 0.307 132 P C -0.265 176.836 177.300 -0.332 0.000 1.306 132 P CA -0.313 62.441 63.100 -0.576 0.000 0.742 132 P CB 0.598 31.960 31.700 -0.563 0.000 1.349 133 N N -0.858 117.717 118.700 -0.209 0.000 2.191 133 N HA -0.023 4.717 4.740 -0.001 0.000 0.193 133 N C -0.049 175.430 175.510 -0.052 0.000 1.053 133 N CA 0.522 53.563 53.050 -0.014 0.000 0.943 133 N CB -0.680 37.904 38.487 0.161 0.000 1.119 133 N HN -0.002 nan 8.380 nan 0.000 0.487 134 V N 2.110 122.023 119.914 -0.002 0.000 2.557 134 V HA 0.027 4.146 4.120 -0.001 0.000 0.301 134 V C 0.141 176.240 176.094 0.008 0.000 1.026 134 V CA 0.426 62.739 62.300 0.021 0.000 1.137 134 V CB 0.110 31.966 31.823 0.055 0.000 0.917 134 V HN 0.528 nan 8.190 nan 0.000 0.484 135 N N 3.012 121.735 118.700 0.039 0.000 2.710 135 N HA 0.263 5.002 4.740 -0.001 0.000 0.257 135 N C 0.431 176.005 175.510 0.106 0.000 1.327 135 N CA -0.640 52.446 53.050 0.059 0.000 0.861 135 N CB 1.813 40.303 38.487 0.005 0.000 1.532 135 N HN 0.524 nan 8.380 nan 0.000 0.499 136 E N 0.548 120.832 120.200 0.140 0.000 2.008 136 E HA -0.075 4.275 4.350 -0.001 0.000 0.191 136 E C 1.080 177.740 176.600 0.100 0.000 0.986 136 E CA 0.851 57.334 56.400 0.140 0.000 0.807 136 E CB -0.101 29.677 29.700 0.130 0.000 0.766 136 E HN 0.583 nan 8.360 nan 0.000 0.450 137 F N 0.416 120.379 119.950 0.021 0.000 2.269 137 F HA -0.195 4.331 4.527 -0.001 0.000 0.301 137 F C 1.985 177.651 175.800 -0.223 0.000 1.082 137 F CA 0.594 58.520 58.000 -0.123 0.000 1.360 137 F CB 0.253 39.205 39.000 -0.081 0.000 1.041 137 F HN 0.059 nan 8.300 nan 0.000 0.512 138 M N -0.264 119.103 119.600 -0.388 0.000 2.618 138 M HA 0.073 4.552 4.480 -0.001 0.000 0.240 138 M C -0.196 176.110 176.300 0.010 0.000 1.123 138 M CA -0.027 55.069 55.300 -0.339 0.000 1.060 138 M CB -1.549 30.949 32.600 -0.170 0.000 1.535 138 M HN 0.182 nan 8.290 nan 0.000 0.507 139 F N -0.143 119.732 119.950 -0.125 0.000 3.039 139 F HA -0.268 4.259 4.527 -0.001 0.000 0.287 139 F C 0.898 176.709 175.800 0.020 0.000 0.956 139 F CA 0.900 58.881 58.000 -0.033 0.000 0.971 139 F CB -2.888 36.094 39.000 -0.029 0.000 0.943 139 F HN 0.259 nan 8.300 nan 0.000 0.766 140 T N -4.668 109.997 114.554 0.185 0.000 3.091 140 T HA 0.185 4.534 4.350 -0.001 0.000 0.277 140 T C 1.025 175.807 174.700 0.136 0.000 0.996 140 T CA 0.254 62.429 62.100 0.124 0.000 0.897 140 T CB -0.003 68.898 68.868 0.057 0.000 1.109 140 T HN 0.518 nan 8.240 nan 0.000 0.534 141 N N 0.460 119.260 118.700 0.166 0.000 2.282 141 N HA 0.164 4.903 4.740 -0.001 0.000 0.185 141 N C 0.117 175.762 175.510 0.224 0.000 1.099 141 N CA -0.305 52.849 53.050 0.174 0.000 0.878 141 N CB 0.296 38.870 38.487 0.144 0.000 0.993 141 N HN 0.164 nan 8.380 nan 0.000 0.481 142 K N 0.026 120.567 120.400 0.235 0.000 2.375 142 K HA 0.433 4.752 4.320 -0.001 0.000 0.249 142 K C -1.597 175.209 176.600 0.343 0.000 0.942 142 K CA -0.940 55.483 56.287 0.226 0.000 0.806 142 K CB 1.889 34.456 32.500 0.112 0.000 1.227 142 K HN 0.203 nan 8.250 nan 0.000 0.430 143 F N -1.198 118.809 119.950 0.095 0.000 2.654 143 F HA 0.557 5.083 4.527 -0.001 0.000 0.308 143 F C -1.334 174.445 175.800 -0.035 0.000 1.108 143 F CA -1.210 56.806 58.000 0.026 0.000 0.957 143 F CB 1.326 40.376 39.000 0.083 0.000 1.309 143 F HN 0.141 nan 8.300 nan 0.000 0.446 144 K N 2.058 122.326 120.400 -0.221 0.000 2.123 144 K HA 0.909 5.228 4.320 -0.001 0.000 0.259 144 K C -0.994 175.569 176.600 -0.062 0.000 0.960 144 K CA -0.988 55.119 56.287 -0.299 0.000 0.872 144 K CB 2.009 34.366 32.500 -0.238 0.000 1.079 144 K HN 0.952 nan 8.250 nan 0.000 0.440 145 A N 1.718 124.580 122.820 0.071 0.000 2.612 145 A HA 0.469 4.788 4.320 -0.001 0.000 0.293 145 A C -1.544 176.207 177.584 0.279 0.000 1.075 145 A CA -0.798 51.454 52.037 0.358 0.000 0.680 145 A CB 1.466 20.752 19.000 0.477 0.000 1.279 145 A HN 0.736 nan 8.150 nan 0.000 0.411 146 R N 1.068 121.541 120.500 -0.045 0.000 2.265 146 R HA 0.643 4.982 4.340 -0.001 0.000 0.319 146 R C -1.307 174.891 176.300 -0.170 0.000 1.006 146 R CA -0.127 55.719 56.100 -0.424 0.000 0.880 146 R CB 0.799 30.399 30.300 -1.167 0.000 1.077 146 R HN 0.558 nan 8.270 nan 0.000 0.454 147 V N 5.094 124.961 119.914 -0.078 0.000 3.074 147 V HA 0.401 4.520 4.120 -0.001 0.000 0.314 147 V C 0.130 176.279 176.094 0.091 0.000 1.117 147 V CA -1.217 61.092 62.300 0.015 0.000 1.014 147 V CB 2.042 33.870 31.823 0.008 0.000 1.057 147 V HN 0.868 nan 8.190 nan 0.000 0.438 148 M N 1.278 120.942 119.600 0.107 0.000 2.249 148 M HA 0.583 5.062 4.480 -0.001 0.000 0.351 148 M C -0.496 175.833 176.300 0.049 0.000 1.180 148 M CA 0.178 55.457 55.300 -0.035 0.000 1.127 148 M CB 1.538 33.956 32.600 -0.303 0.000 1.546 148 M HN 0.292 nan 8.290 nan 0.000 0.461 149 V N 1.349 121.264 119.914 0.003 0.000 2.806 149 V HA 0.133 4.252 4.120 -0.001 0.000 0.239 149 V C 0.810 176.901 176.094 -0.004 0.000 1.113 149 V CA 0.687 63.023 62.300 0.060 0.000 1.137 149 V CB 1.058 32.919 31.823 0.064 0.000 0.865 149 V HN 0.956 nan 8.190 nan 0.000 0.482 150 S N 0.293 115.952 115.700 -0.069 0.000 2.451 150 S HA 0.560 5.030 4.470 -0.001 0.000 0.301 150 S C -0.207 174.326 174.600 -0.111 0.000 1.116 150 S CA -0.408 57.747 58.200 -0.075 0.000 1.093 150 S CB 1.048 64.207 63.200 -0.068 0.000 1.017 150 S HN 0.399 nan 8.310 nan 0.000 0.482 151 R N 3.383 123.841 120.500 -0.070 0.000 2.278 151 R HA 0.308 4.648 4.340 -0.001 0.000 0.322 151 R C -0.148 176.118 176.300 -0.055 0.000 1.058 151 R CA -0.037 56.021 56.100 -0.071 0.000 0.991 151 R CB -0.222 30.057 30.300 -0.034 0.000 1.140 151 R HN 0.723 nan 8.270 nan 0.000 0.518 152 S N 3.136 118.796 115.700 -0.067 0.000 3.371 152 S HA -0.192 4.277 4.470 -0.001 0.000 0.353 152 S C 0.755 175.336 174.600 -0.032 0.000 0.849 152 S CA 0.530 58.702 58.200 -0.047 0.000 1.356 152 S CB -1.229 61.946 63.200 -0.041 0.000 1.217 152 S HN 0.785 nan 8.310 nan 0.000 0.559 153 L N 1.585 122.790 121.223 -0.030 0.000 2.450 153 L HA -0.057 4.283 4.340 -0.001 0.000 0.224 153 L C 1.440 178.300 176.870 -0.016 0.000 1.149 153 L CA 1.072 55.900 54.840 -0.021 0.000 0.816 153 L CB -0.896 41.152 42.059 -0.019 0.000 0.932 153 L HN 1.030 nan 8.230 nan 0.000 0.449 154 T N -0.412 114.132 114.554 -0.017 0.000 4.141 154 T HA -0.169 4.180 4.350 -0.001 0.000 0.352 154 T C 0.354 175.048 174.700 -0.009 0.000 0.756 154 T CA 0.383 62.475 62.100 -0.013 0.000 1.958 154 T CB -1.253 67.608 68.868 -0.012 0.000 1.848 154 T HN 0.245 nan 8.240 nan 0.000 0.872 155 K N 1.819 122.214 120.400 -0.009 0.000 2.361 155 K HA 0.106 4.425 4.320 -0.001 0.000 0.283 155 K C 0.437 177.035 176.600 -0.004 0.000 1.078 155 K CA 0.424 56.707 56.287 -0.006 0.000 1.041 155 K CB 0.052 32.549 32.500 -0.006 0.000 0.932 155 K HN 0.490 nan 8.250 nan 0.000 0.462 156 D N 3.028 123.426 120.400 -0.004 0.000 2.718 156 D HA -0.155 4.484 4.640 -0.001 0.000 0.242 156 D C -0.986 175.312 176.300 -0.003 0.000 1.123 156 D CA 0.870 54.868 54.000 -0.003 0.000 0.690 156 D CB -0.913 39.886 40.800 -0.001 0.000 1.059 156 D HN 0.605 nan 8.370 nan 0.000 0.429 157 K N -0.365 120.033 120.400 -0.004 0.000 5.230 157 K HA -0.265 4.054 4.320 -0.001 0.000 0.331 157 K C -0.177 176.421 176.600 -0.004 0.000 0.863 157 K CA 0.953 57.237 56.287 -0.004 0.000 1.030 157 K CB -0.462 32.036 32.500 -0.003 0.000 1.845 157 K HN 0.543 nan 8.250 nan 0.000 0.404 158 Q N 0.589 120.386 119.800 -0.005 0.000 2.599 158 Q HA 0.170 4.509 4.340 -0.001 0.000 0.248 158 Q C -0.987 175.008 176.000 -0.009 0.000 0.964 158 Q CA -0.691 55.109 55.803 -0.005 0.000 1.011 158 Q CB 1.723 30.459 28.738 -0.002 0.000 1.592 158 Q HN 0.301 nan 8.270 nan 0.000 0.443 159 V N 1.011 120.919 119.914 -0.010 0.000 2.377 159 V HA 0.292 4.411 4.120 -0.001 0.000 0.254 159 V C 0.007 176.088 176.094 -0.021 0.000 1.060 159 V CA 0.118 62.407 62.300 -0.017 0.000 1.068 159 V CB 0.607 32.420 31.823 -0.017 0.000 1.113 159 V HN 0.705 nan 8.190 nan 0.000 0.484 160 E N 6.319 126.502 120.200 -0.029 0.000 2.103 160 E HA 0.404 4.753 4.350 -0.001 0.000 0.254 160 E C -0.515 176.043 176.600 -0.069 0.000 0.940 160 E CA -0.698 55.681 56.400 -0.035 0.000 0.771 160 E CB 1.147 30.833 29.700 -0.023 0.000 1.153 160 E HN 0.949 nan 8.360 nan 0.000 0.428 161 L N 1.682 122.840 121.223 -0.108 0.000 2.275 161 L HA 0.606 4.945 4.340 -0.001 0.000 0.288 161 L C -0.182 176.490 176.870 -0.331 0.000 1.046 161 L CA -0.864 53.844 54.840 -0.219 0.000 0.805 161 L CB 1.133 43.034 42.059 -0.264 0.000 1.193 161 L HN 0.082 nan 8.230 nan 0.000 0.426 162 K N 2.603 122.814 120.400 -0.315 0.000 2.106 162 K HA 0.569 4.888 4.320 -0.001 0.000 0.246 162 K C -1.414 174.928 176.600 -0.430 0.000 0.987 162 K CA -0.583 55.552 56.287 -0.254 0.000 0.904 162 K CB 1.327 33.773 32.500 -0.089 0.000 1.071 162 K HN 0.547 nan 8.250 nan 0.000 0.453 163 Y N -0.140 120.115 120.300 -0.075 0.000 2.605 163 Y HA 0.389 4.939 4.550 -0.001 0.000 0.343 163 Y C -0.328 175.491 175.900 -0.135 0.000 1.036 163 Y CA -0.803 57.222 58.100 -0.126 0.000 1.065 163 Y CB 2.314 40.656 38.460 -0.195 0.000 1.288 163 Y HN 0.509 nan 8.280 nan 0.000 0.481 164 E N 0.651 120.850 120.200 -0.001 0.000 2.375 164 E HA 0.241 4.590 4.350 -0.001 0.000 0.280 164 E C -2.127 174.407 176.600 -0.111 0.000 0.972 164 E CA -0.752 55.621 56.400 -0.046 0.000 0.782 164 E CB 1.435 31.152 29.700 0.030 0.000 1.229 164 E HN 0.646 nan 8.360 nan 0.000 0.439 165 W N 3.217 124.494 121.300 -0.038 0.000 2.287 165 W HA 0.419 5.079 4.660 -0.001 0.000 0.313 165 W C -0.222 176.185 176.519 -0.188 0.000 1.267 165 W CA -0.400 56.882 57.345 -0.105 0.000 1.201 165 W CB 1.126 30.526 29.460 -0.099 0.000 1.196 165 W HN 0.191 nan 8.180 nan 0.000 0.536 166 V N 0.181 120.047 119.914 -0.081 0.000 3.078 166 V HA 0.410 4.530 4.120 -0.001 0.000 0.311 166 V C -0.814 174.759 176.094 -0.869 0.000 1.138 166 V CA -1.570 60.484 62.300 -0.409 0.000 1.007 166 V CB 1.906 33.477 31.823 -0.419 0.000 1.045 166 V HN 0.525 nan 8.190 nan 0.000 0.432 167 E N 1.502 121.279 120.200 -0.706 0.000 2.035 167 E HA 0.480 4.830 4.350 -0.001 0.000 0.271 167 E C -1.361 174.829 176.600 -0.683 0.000 0.953 167 E CA -0.451 55.556 56.400 -0.655 0.000 0.777 167 E CB 0.632 30.149 29.700 -0.304 0.000 1.104 167 E HN 0.578 nan 8.360 nan 0.000 0.408 168 F N 1.502 121.246 119.950 -0.342 0.000 2.382 168 F HA 0.257 4.783 4.527 -0.001 0.000 0.331 168 F C 0.926 176.666 175.800 -0.100 0.000 1.121 168 F CA -0.200 57.651 58.000 -0.248 0.000 1.183 168 F CB 1.254 39.980 39.000 -0.457 0.000 1.207 168 F HN 0.149 nan 8.300 nan 0.000 0.555 169 T N 3.083 117.758 114.554 0.202 0.000 2.876 169 T HA 0.673 5.023 4.350 -0.001 0.000 0.289 169 T C -0.599 174.238 174.700 0.229 0.000 1.014 169 T CA -0.703 61.504 62.100 0.180 0.000 0.986 169 T CB 1.568 70.508 68.868 0.120 0.000 1.021 169 T HN 0.302 nan 8.240 nan 0.000 0.458 170 L N 3.074 124.425 121.223 0.212 0.000 2.303 170 L HA 0.581 4.920 4.340 -0.001 0.000 0.266 170 L C -1.893 175.066 176.870 0.149 0.000 1.011 170 L CA -2.304 52.655 54.840 0.198 0.000 0.818 170 L CB 1.928 44.112 42.059 0.208 0.000 1.326 170 L HN 0.432 nan 8.230 nan 0.000 0.435 171 P HA 0.196 nan 4.420 nan 0.000 0.205 171 P C 0.025 177.383 177.300 0.096 0.000 1.858 171 P CA -0.232 62.935 63.100 0.113 0.000 0.998 171 P CB 0.702 32.471 31.700 0.114 0.000 1.875 172 E N 0.772 121.027 120.200 0.092 0.000 3.995 172 E HA -0.354 3.996 4.350 -0.001 0.000 0.245 172 E C 1.747 178.368 176.600 0.034 0.000 1.300 172 E CA 2.637 59.078 56.400 0.068 0.000 2.077 172 E CB -1.959 27.784 29.700 0.071 0.000 1.830 172 E HN 0.466 nan 8.360 nan 0.000 0.271 173 G N 3.373 112.190 108.800 0.029 0.000 2.606 173 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.221 173 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.221 173 G C 0.713 175.620 174.900 0.011 0.000 1.152 173 G CA 1.425 46.515 45.100 -0.017 0.000 0.765 173 G HN 0.543 nan 8.290 nan 0.000 0.595 174 N N 0.076 118.865 118.700 0.147 0.000 2.374 174 N HA 0.091 4.831 4.740 -0.001 0.000 0.241 174 N C -0.451 175.276 175.510 0.362 0.000 1.262 174 N CA 0.744 53.959 53.050 0.274 0.000 0.880 174 N CB 0.058 38.637 38.487 0.153 0.000 1.105 174 N HN 0.746 nan 8.380 nan 0.000 0.438 175 Y N -3.012 117.273 120.300 -0.024 0.000 2.681 175 Y HA 0.350 4.899 4.550 -0.001 0.000 0.280 175 Y C -1.028 174.846 175.900 -0.043 0.000 1.079 175 Y CA -1.081 56.997 58.100 -0.037 0.000 1.292 175 Y CB -0.118 38.321 38.460 -0.034 0.000 1.126 175 Y HN 0.565 nan 8.280 nan 0.000 0.553 176 S N 1.074 116.725 115.700 -0.082 0.000 2.568 176 S HA 0.286 4.756 4.470 -0.001 0.000 0.293 176 S C 0.778 175.318 174.600 -0.099 0.000 1.089 176 S CA -0.129 57.995 58.200 -0.126 0.000 0.945 176 S CB 1.656 64.771 63.200 -0.141 0.000 1.077 176 S HN 0.771 nan 8.310 nan 0.000 0.485 177 E N 1.767 121.913 120.200 -0.090 0.000 2.274 177 E HA -0.019 4.330 4.350 -0.001 0.000 0.194 177 E C 1.142 177.679 176.600 -0.104 0.000 0.996 177 E CA 1.547 57.895 56.400 -0.086 0.000 0.840 177 E CB -0.428 29.238 29.700 -0.057 0.000 0.772 177 E HN 0.566 nan 8.360 nan 0.000 0.491 178 T N 0.686 115.173 114.554 -0.112 0.000 2.755 178 T HA -0.003 4.346 4.350 -0.001 0.000 0.251 178 T C 1.770 176.369 174.700 -0.169 0.000 1.044 178 T CA 1.076 63.099 62.100 -0.128 0.000 1.154 178 T CB -0.243 68.549 68.868 -0.127 0.000 0.866 178 T HN 0.106 nan 8.240 nan 0.000 0.416 179 M N 1.212 120.695 119.600 -0.195 0.000 2.374 179 M HA -0.078 4.401 4.480 -0.001 0.000 0.264 179 M C 1.856 178.008 176.300 -0.245 0.000 1.067 179 M CA 1.051 56.179 55.300 -0.287 0.000 1.103 179 M CB -0.338 32.107 32.600 -0.258 0.000 1.402 179 M HN 0.206 nan 8.290 nan 0.000 0.444 180 T N 0.902 115.358 114.554 -0.163 0.000 2.915 180 T HA -0.062 4.288 4.350 -0.001 0.000 0.269 180 T C 1.624 176.214 174.700 -0.182 0.000 1.071 180 T CA 0.780 62.800 62.100 -0.132 0.000 1.132 180 T CB -0.036 68.769 68.868 -0.105 0.000 0.878 180 T HN 0.243 nan 8.240 nan 0.000 0.479 181 I N 2.026 122.474 120.570 -0.203 0.000 2.133 181 I HA -0.086 4.083 4.170 -0.001 0.000 0.238 181 I C 2.049 178.101 176.117 -0.109 0.000 1.074 181 I CA 1.377 62.552 61.300 -0.209 0.000 1.342 181 I CB -1.443 36.474 38.000 -0.140 0.000 1.053 181 I HN 0.198 nan 8.210 nan 0.000 0.404 182 D N 0.692 120.998 120.400 -0.156 0.000 2.158 182 D HA -0.195 4.445 4.640 -0.001 0.000 0.197 182 D C 2.243 178.532 176.300 -0.019 0.000 0.995 182 D CA 0.811 54.705 54.000 -0.177 0.000 0.846 182 D CB -0.057 40.347 40.800 -0.660 0.000 0.941 182 D HN 0.088 nan 8.370 nan 0.000 0.456 183 L N -0.084 121.105 121.223 -0.057 0.000 2.056 183 L HA -0.043 4.296 4.340 -0.001 0.000 0.207 183 L C 2.120 179.122 176.870 0.219 0.000 1.078 183 L CA 1.442 56.379 54.840 0.161 0.000 0.749 183 L CB -0.847 41.275 42.059 0.105 0.000 0.901 183 L HN 0.221 nan 8.230 nan 0.000 0.433 184 M N -0.897 118.791 119.600 0.146 0.000 2.086 184 M HA -0.201 4.279 4.480 -0.001 0.000 0.261 184 M C 1.931 178.449 176.300 0.363 0.000 1.067 184 M CA 1.504 56.969 55.300 0.275 0.000 1.116 184 M CB -0.701 31.861 32.600 -0.064 0.000 1.348 184 M HN 0.148 nan 8.290 nan 0.000 0.407 185 N N 0.957 119.852 118.700 0.324 0.000 2.137 185 N HA -0.187 4.553 4.740 -0.001 0.000 0.190 185 N C 1.444 177.093 175.510 0.232 0.000 1.017 185 N CA 1.742 54.960 53.050 0.279 0.000 0.859 185 N CB -0.661 37.977 38.487 0.253 0.000 1.002 185 N HN 0.456 nan 8.380 nan 0.000 0.428 186 N N 0.655 119.522 118.700 0.279 0.000 2.069 186 N HA -0.122 4.618 4.740 -0.001 0.000 0.191 186 N C 1.239 176.861 175.510 0.186 0.000 1.031 186 N CA 1.965 55.164 53.050 0.248 0.000 0.852 186 N CB -0.366 38.318 38.487 0.328 0.000 1.018 186 N HN 0.163 nan 8.380 nan 0.000 0.423 187 A N -0.722 122.220 122.820 0.203 0.000 2.238 187 A HA 0.232 4.551 4.320 -0.001 0.000 0.208 187 A C 1.986 179.535 177.584 -0.057 0.000 1.177 187 A CA 0.088 52.225 52.037 0.167 0.000 0.804 187 A CB -0.515 18.646 19.000 0.268 0.000 0.823 187 A HN 0.428 nan 8.150 nan 0.000 0.482 188 I N -1.484 119.002 120.570 -0.140 0.000 2.500 188 I HA -0.105 4.065 4.170 -0.001 0.000 0.252 188 I C 2.136 178.255 176.117 0.003 0.000 1.142 188 I CA 0.642 61.733 61.300 -0.349 0.000 1.451 188 I CB 0.185 38.021 38.000 -0.273 0.000 1.093 188 I HN 0.171 nan 8.210 nan 0.000 0.430 189 V N -0.033 119.950 119.914 0.115 0.000 2.500 189 V HA -0.118 4.002 4.120 -0.001 0.000 0.243 189 V C 2.255 178.485 176.094 0.228 0.000 1.039 189 V CA 1.260 63.693 62.300 0.222 0.000 1.053 189 V CB -0.203 31.766 31.823 0.243 0.000 0.695 189 V HN 0.325 nan 8.190 nan 0.000 0.463 190 E N -0.570 119.729 120.200 0.165 0.000 2.267 190 E HA -0.295 4.054 4.350 -0.001 0.000 0.197 190 E C 1.931 178.604 176.600 0.120 0.000 0.998 190 E CA 1.511 57.990 56.400 0.130 0.000 0.830 190 E CB -0.032 29.744 29.700 0.127 0.000 0.751 190 E HN 0.793 nan 8.360 nan 0.000 0.491 191 H N -0.694 118.468 119.070 0.154 0.000 2.317 191 H HA -0.162 4.394 4.556 -0.001 0.000 0.304 191 H C 1.971 177.405 175.328 0.177 0.000 1.067 191 H CA 1.812 57.972 56.048 0.187 0.000 1.352 191 H CB -0.489 29.431 29.762 0.262 0.000 1.398 191 H HN 0.155 nan 8.280 nan 0.000 0.510 192 Y N 1.188 121.436 120.300 -0.086 0.000 2.139 192 Y HA -0.246 4.303 4.550 -0.001 0.000 0.282 192 Y C 2.000 177.858 175.900 -0.070 0.000 1.179 192 Y CA 2.041 60.118 58.100 -0.038 0.000 1.161 192 Y CB -0.496 38.020 38.460 0.093 0.000 0.970 192 Y HN 0.288 nan 8.280 nan 0.000 0.511 193 L N 0.057 121.247 121.223 -0.055 0.000 2.456 193 L HA -0.155 4.184 4.340 -0.001 0.000 0.224 193 L C 2.438 179.212 176.870 -0.161 0.000 1.148 193 L CA 1.107 55.868 54.840 -0.130 0.000 0.825 193 L CB -0.458 41.607 42.059 0.010 0.000 0.937 193 L HN 0.178 nan 8.230 nan 0.000 0.450 194 K N -0.733 119.556 120.400 -0.186 0.000 2.276 194 K HA 0.087 4.406 4.320 -0.001 0.000 0.198 194 K C 1.502 177.988 176.600 -0.192 0.000 1.052 194 K CA 0.641 56.832 56.287 -0.160 0.000 0.984 194 K CB 0.939 33.362 32.500 -0.128 0.000 0.836 194 K HN 0.116 nan 8.250 nan 0.000 0.490 195 V N -1.607 118.137 119.914 -0.283 0.000 3.161 195 V HA 0.058 4.178 4.120 -0.001 0.000 0.228 195 V C 1.868 177.858 176.094 -0.173 0.000 1.415 195 V CA 0.929 63.111 62.300 -0.197 0.000 1.285 195 V CB 0.643 32.385 31.823 -0.137 0.000 1.100 195 V HN 0.290 nan 8.190 nan 0.000 0.478 196 G N 1.787 110.459 108.800 -0.213 0.000 2.511 196 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.216 196 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.216 196 G C 1.491 176.249 174.900 -0.236 0.000 1.218 196 G CA 1.409 46.455 45.100 -0.090 0.000 0.788 196 G HN 0.549 nan 8.290 nan 0.000 0.560 197 R N -0.121 119.956 120.500 -0.705 0.000 2.115 197 R HA -0.038 4.301 4.340 -0.001 0.000 0.230 197 R C 2.206 178.374 176.300 -0.220 0.000 1.111 197 R CA 1.552 57.367 56.100 -0.474 0.000 0.976 197 R CB -0.388 29.530 30.300 -0.637 0.000 0.870 197 R HN 0.284 nan 8.270 nan 0.000 0.445 198 Q N 0.617 120.286 119.800 -0.218 0.000 2.224 198 Q HA -0.016 4.324 4.340 -0.001 0.000 0.203 198 Q C 0.524 176.474 176.000 -0.083 0.000 0.970 198 Q CA 0.872 56.598 55.803 -0.128 0.000 0.865 198 Q CB -0.161 28.505 28.738 -0.120 0.000 0.922 198 Q HN 0.449 nan 8.270 nan 0.000 0.445 199 N N -0.655 117.999 118.700 -0.077 0.000 2.389 199 N HA 0.180 4.919 4.740 -0.001 0.000 0.260 199 N C 0.360 175.850 175.510 -0.034 0.000 1.191 199 N CA 0.650 53.672 53.050 -0.046 0.000 0.885 199 N CB 1.366 39.833 38.487 -0.034 0.000 1.162 199 N HN 0.392 nan 8.380 nan 0.000 0.512 200 G N -0.571 108.209 108.800 -0.033 0.000 2.213 200 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.226 200 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.226 200 G C 0.081 174.995 174.900 0.024 0.000 0.992 200 G CA -0.214 44.880 45.100 -0.011 0.000 0.632 200 G HN 0.182 nan 8.290 nan 0.000 0.511 201 V N 3.318 123.267 119.914 0.058 0.000 2.521 201 V HA 0.418 4.537 4.120 -0.001 0.000 0.286 201 V C 1.343 177.615 176.094 0.296 0.000 1.034 201 V CA -0.175 62.219 62.300 0.157 0.000 1.045 201 V CB 1.046 32.989 31.823 0.199 0.000 0.974 201 V HN 0.383 nan 8.190 nan 0.000 0.480 202 L N 4.174 125.492 121.223 0.159 0.000 2.453 202 L HA 0.292 4.632 4.340 -0.001 0.000 0.261 202 L C 1.552 178.442 176.870 0.033 0.000 1.179 202 L CA -0.292 54.624 54.840 0.128 0.000 0.813 202 L CB 0.267 42.352 42.059 0.043 0.000 1.110 202 L HN 0.646 nan 8.230 nan 0.000 0.466 203 E N 0.576 120.778 120.200 0.004 0.000 2.204 203 E HA -0.139 4.210 4.350 -0.001 0.000 0.194 203 E C 1.789 178.205 176.600 -0.306 0.000 0.989 203 E CA 1.409 57.662 56.400 -0.245 0.000 0.824 203 E CB 0.065 29.735 29.700 -0.050 0.000 0.756 203 E HN 0.783 nan 8.360 nan 0.000 0.477 204 S N 0.703 116.330 115.700 -0.123 0.000 2.607 204 S HA -0.029 4.440 4.470 -0.001 0.000 0.224 204 S C 0.529 175.094 174.600 -0.059 0.000 0.969 204 S CA 0.262 58.429 58.200 -0.055 0.000 0.927 204 S CB 0.148 63.356 63.200 0.013 0.000 0.772 204 S HN 0.026 nan 8.310 nan 0.000 0.533 205 D N 1.089 121.425 120.400 -0.106 0.000 2.892 205 D HA 0.323 4.962 4.640 -0.001 0.000 0.291 205 D C 0.875 177.109 176.300 -0.110 0.000 1.341 205 D CA -0.354 53.592 54.000 -0.089 0.000 0.844 205 D CB 0.326 41.089 40.800 -0.061 0.000 1.093 205 D HN 0.257 nan 8.370 nan 0.000 0.480 206 I N 0.572 121.060 120.570 -0.136 0.000 2.163 206 I HA -0.085 4.084 4.170 -0.001 0.000 0.240 206 I C 1.913 177.974 176.117 -0.093 0.000 1.081 206 I CA 1.859 63.029 61.300 -0.217 0.000 1.353 206 I CB -0.557 37.212 38.000 -0.385 0.000 1.054 206 I HN 0.354 nan 8.210 nan 0.000 0.407 207 G N 0.363 109.151 108.800 -0.019 0.000 3.110 207 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.238 207 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.238 207 G C 0.157 174.989 174.900 -0.114 0.000 1.647 207 G CA 0.082 45.156 45.100 -0.044 0.000 1.146 207 G HN 0.476 nan 8.290 nan 0.000 0.545 208 V N -0.331 119.493 119.914 -0.150 0.000 2.470 208 V HA 0.746 4.865 4.120 -0.001 0.000 0.276 208 V C 0.089 175.991 176.094 -0.320 0.000 1.040 208 V CA 0.181 62.334 62.300 -0.243 0.000 1.008 208 V CB 1.353 33.048 31.823 -0.214 0.000 0.990 208 V HN 0.819 nan 8.190 nan 0.000 0.477 209 K N 5.071 125.241 120.400 -0.384 0.000 2.535 209 K HA 0.476 4.796 4.320 -0.001 0.000 0.250 209 K C -1.801 174.620 176.600 -0.298 0.000 0.948 209 K CA -0.560 55.542 56.287 -0.310 0.000 0.796 209 K CB 1.992 34.358 32.500 -0.223 0.000 1.216 209 K HN 0.704 nan 8.250 nan 0.000 0.432 210 F N 2.882 122.825 119.950 -0.012 0.000 2.313 210 F HA 0.254 4.781 4.527 -0.001 0.000 0.369 210 F C 0.931 176.730 175.800 -0.002 0.000 1.109 210 F CA -0.662 57.330 58.000 -0.012 0.000 1.132 210 F CB 0.882 39.862 39.000 -0.032 0.000 1.291 210 F HN 0.328 nan 8.300 nan 0.000 0.496 211 D N 0.590 121.082 120.400 0.154 0.000 2.549 211 D HA 0.353 4.993 4.640 -0.001 0.000 0.270 211 D C 0.870 177.260 176.300 0.149 0.000 1.181 211 D CA -0.077 54.008 54.000 0.142 0.000 1.070 211 D CB 1.909 42.815 40.800 0.175 0.000 1.154 211 D HN 0.492 nan 8.370 nan 0.000 0.602 212 T N -3.312 111.331 114.554 0.149 0.000 3.041 212 T HA 0.228 4.577 4.350 -0.001 0.000 0.276 212 T C 0.613 175.400 174.700 0.145 0.000 0.948 212 T CA -0.416 61.763 62.100 0.131 0.000 0.885 212 T CB 0.396 69.298 68.868 0.057 0.000 1.175 212 T HN 0.407 nan 8.240 nan 0.000 0.529 213 R N 1.071 121.683 120.500 0.186 0.000 2.643 213 R HA 0.627 4.966 4.340 -0.001 0.000 0.272 213 R C -0.472 175.853 176.300 0.040 0.000 0.995 213 R CA -0.968 55.211 56.100 0.131 0.000 1.032 213 R CB 0.328 30.668 30.300 0.066 0.000 1.126 213 R HN -0.080 nan 8.270 nan 0.000 0.505 214 N N 1.409 119.901 118.700 -0.347 0.000 2.420 214 N HA 0.007 4.746 4.740 -0.001 0.000 0.262 214 N C -0.384 175.071 175.510 -0.091 0.000 1.144 214 N CA -0.157 52.575 53.050 -0.530 0.000 0.952 214 N CB 0.300 38.019 38.487 -1.280 0.000 1.081 214 N HN 0.558 nan 8.380 nan 0.000 0.480 215 F N 2.332 122.109 119.950 -0.288 0.000 2.219 215 F HA 0.205 4.732 4.527 -0.001 0.000 0.294 215 F C 2.095 177.813 175.800 -0.137 0.000 1.086 215 F CA 0.553 58.366 58.000 -0.311 0.000 1.330 215 F CB -0.050 38.634 39.000 -0.525 0.000 1.047 215 F HN 0.450 nan 8.300 nan 0.000 0.495 216 R N 0.539 121.038 120.500 -0.001 0.000 2.366 216 R HA -0.029 4.310 4.340 -0.001 0.000 0.201 216 R C -0.373 175.870 176.300 -0.096 0.000 1.057 216 R CA -0.011 55.970 56.100 -0.197 0.000 1.086 216 R CB -0.698 29.224 30.300 -0.631 0.000 0.914 216 R HN 0.044 nan 8.270 nan 0.000 0.476 217 L N -0.186 121.020 121.223 -0.028 0.000 2.265 217 L HA 0.286 4.625 4.340 -0.001 0.000 0.288 217 L C 1.034 177.933 176.870 0.049 0.000 1.058 217 L CA 0.797 55.619 54.840 -0.029 0.000 0.809 217 L CB 1.310 43.268 42.059 -0.168 0.000 1.179 217 L HN 0.368 nan 8.230 nan 0.000 0.429 218 G N 4.096 112.937 108.800 0.069 0.000 2.259 218 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.217 218 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.217 218 G C 0.318 175.291 174.900 0.121 0.000 1.001 218 G CA 0.008 45.149 45.100 0.068 0.000 0.627 218 G HN 0.571 nan 8.290 nan 0.000 0.501 219 F N 3.260 123.200 119.950 -0.017 0.000 2.623 219 F HA 0.450 4.977 4.527 -0.001 0.000 0.383 219 F C 0.306 176.089 175.800 -0.029 0.000 1.077 219 F CA 0.170 58.162 58.000 -0.013 0.000 1.268 219 F CB 0.648 39.636 39.000 -0.019 0.000 1.053 219 F HN 0.119 nan 8.300 nan 0.000 0.571 220 D N 8.191 128.304 120.400 -0.479 0.000 2.278 220 D HA 0.258 4.897 4.640 -0.001 0.000 0.245 220 D C -1.989 173.719 176.300 -0.987 0.000 1.052 220 D CA -1.910 51.766 54.000 -0.541 0.000 0.834 220 D CB 2.373 42.992 40.800 -0.302 0.000 1.194 220 D HN 0.257 nan 8.370 nan 0.000 0.481 221 P HA -0.057 nan 4.420 nan 0.000 0.223 221 P C 1.306 178.405 177.300 -0.335 0.000 1.151 221 P CA 0.574 63.344 63.100 -0.550 0.000 0.787 221 P CB 0.462 32.035 31.700 -0.211 0.000 0.788 222 V N -1.971 117.779 119.914 -0.273 0.000 3.125 222 V HA -0.016 4.103 4.120 -0.001 0.000 0.249 222 V C 2.144 178.135 176.094 -0.172 0.000 1.113 222 V CA 1.458 63.655 62.300 -0.173 0.000 1.106 222 V CB -1.797 29.956 31.823 -0.116 0.000 0.768 222 V HN 0.075 nan 8.190 nan 0.000 0.468 223 T N 0.547 114.966 114.554 -0.225 0.000 2.942 223 T HA 0.169 4.518 4.350 -0.001 0.000 0.265 223 T C 1.760 176.363 174.700 -0.162 0.000 1.062 223 T CA 1.304 63.295 62.100 -0.181 0.000 1.139 223 T CB -0.320 68.436 68.868 -0.187 0.000 0.883 223 T HN 0.912 nan 8.240 nan 0.000 0.468 224 G N 1.141 109.798 108.800 -0.239 0.000 2.155 224 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.257 224 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.257 224 G C -0.055 174.923 174.900 0.130 0.000 0.983 224 G CA 0.189 45.246 45.100 -0.073 0.000 0.676 224 G HN 0.521 nan 8.290 nan 0.000 0.528 225 L N -0.871 120.374 121.223 0.036 0.000 2.415 225 L HA 0.562 4.901 4.340 -0.001 0.000 0.256 225 L C 0.309 177.258 176.870 0.131 0.000 1.010 225 L CA -1.401 53.522 54.840 0.138 0.000 0.826 225 L CB 2.233 44.302 42.059 0.017 0.000 1.405 225 L HN -0.122 nan 8.230 nan 0.000 0.410 226 V N 2.629 122.633 119.914 0.149 0.000 2.439 226 V HA 0.015 4.134 4.120 -0.001 0.000 0.271 226 V C 1.142 177.208 176.094 -0.046 0.000 1.040 226 V CA -0.180 62.164 62.300 0.072 0.000 1.002 226 V CB 1.190 33.019 31.823 0.010 0.000 1.000 226 V HN 0.696 nan 8.190 nan 0.000 0.477 227 M N 6.515 126.078 119.600 -0.061 0.000 2.175 227 M HA 0.027 4.506 4.480 -0.001 0.000 0.264 227 M C -0.238 175.992 176.300 -0.116 0.000 1.063 227 M CA 1.233 56.463 55.300 -0.117 0.000 1.119 227 M CB -1.603 30.925 32.600 -0.120 0.000 1.377 227 M HN 0.482 nan 8.290 nan 0.000 0.415 228 P HA 0.325 nan 4.420 nan 0.000 0.254 228 P C 0.688 177.930 177.300 -0.097 0.000 1.620 228 P CA 0.501 63.552 63.100 -0.081 0.000 1.050 228 P CB -0.128 31.540 31.700 -0.054 0.000 1.539 229 G N -0.422 108.302 108.800 -0.127 0.000 2.205 229 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.269 229 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.269 229 G C 0.038 174.831 174.900 -0.178 0.000 0.977 229 G CA 0.274 45.290 45.100 -0.139 0.000 0.652 229 G HN 0.441 nan 8.290 nan 0.000 0.539 230 V N 0.152 119.941 119.914 -0.208 0.000 2.623 230 V HA 0.475 4.595 4.120 -0.001 0.000 0.304 230 V C -0.147 175.775 176.094 -0.288 0.000 1.054 230 V CA -1.376 60.791 62.300 -0.223 0.000 0.882 230 V CB 1.577 33.342 31.823 -0.098 0.000 1.002 230 V HN 0.258 nan 8.190 nan 0.000 0.424 231 Y N 2.239 122.442 120.300 -0.162 0.000 2.544 231 Y HA 0.053 4.602 4.550 -0.001 0.000 0.330 231 Y C 1.557 177.314 175.900 -0.238 0.000 1.136 231 Y CA 0.080 58.012 58.100 -0.281 0.000 1.417 231 Y CB 0.521 38.601 38.460 -0.633 0.000 1.229 231 Y HN 0.625 nan 8.280 nan 0.000 0.532 232 T N 3.652 118.194 114.554 -0.021 0.000 2.758 232 T HA -0.123 4.226 4.350 -0.001 0.000 0.249 232 T C 0.564 175.243 174.700 -0.036 0.000 1.011 232 T CA -0.100 61.980 62.100 -0.034 0.000 1.301 232 T CB -0.660 68.186 68.868 -0.037 0.000 0.992 232 T HN 0.434 nan 8.240 nan 0.000 0.549 233 N N 3.345 122.032 118.700 -0.023 0.000 3.117 233 N HA 0.070 4.810 4.740 -0.001 0.000 0.323 233 N C -0.178 175.341 175.510 0.015 0.000 1.245 233 N CA 0.046 53.089 53.050 -0.013 0.000 1.191 233 N CB -0.089 38.394 38.487 -0.008 0.000 1.451 233 N HN 0.599 nan 8.380 nan 0.000 0.555 234 E N -0.279 119.950 120.200 0.049 0.000 2.218 234 E HA 0.578 4.928 4.350 -0.001 0.000 0.263 234 E C -0.998 175.711 176.600 0.182 0.000 0.879 234 E CA -0.831 55.624 56.400 0.093 0.000 0.762 234 E CB 1.118 30.898 29.700 0.133 0.000 1.166 234 E HN 0.272 nan 8.360 nan 0.000 0.415 235 A N 3.804 126.660 122.820 0.061 0.000 2.511 235 A HA 0.260 4.579 4.320 -0.001 0.000 0.242 235 A C -0.432 177.151 177.584 -0.002 0.000 1.069 235 A CA 0.195 52.248 52.037 0.025 0.000 0.763 235 A CB -0.031 18.895 19.000 -0.122 0.000 1.001 235 A HN 0.646 nan 8.150 nan 0.000 0.498 236 F N 2.343 122.204 119.950 -0.149 0.000 2.881 236 F HA 0.275 4.801 4.527 -0.001 0.000 0.343 236 F C 1.151 176.985 175.800 0.056 0.000 1.233 236 F CA 0.204 58.142 58.000 -0.104 0.000 1.262 236 F CB -0.472 38.358 39.000 -0.283 0.000 0.980 236 F HN 0.918 nan 8.300 nan 0.000 0.506 237 H N -1.151 117.939 119.070 0.034 0.000 1.562 237 H HA -0.193 4.362 4.556 -0.001 0.000 0.090 237 H C -2.037 173.364 175.328 0.122 0.000 0.613 237 H CA 1.602 57.676 56.048 0.042 0.000 1.889 237 H CB -2.207 27.551 29.762 -0.007 0.000 2.240 237 H HN -0.013 nan 8.280 nan 0.000 0.959 238 P HA 0.153 nan 4.420 nan 0.000 0.279 238 P C -0.987 176.551 177.300 0.395 0.000 1.318 238 P CA 0.200 63.468 63.100 0.280 0.000 0.819 238 P CB -0.052 31.784 31.700 0.226 0.000 0.927 239 D N 3.617 124.142 120.400 0.209 0.000 2.586 239 D HA -0.034 4.606 4.640 -0.001 0.000 0.234 239 D C 0.552 177.019 176.300 0.279 0.000 1.132 239 D CA 0.326 54.439 54.000 0.189 0.000 0.860 239 D CB -0.119 40.718 40.800 0.062 0.000 1.159 239 D HN 0.240 nan 8.370 nan 0.000 0.490 240 I N 1.592 122.355 120.570 0.323 0.000 3.138 240 I HA 0.137 4.306 4.170 -0.001 0.000 0.288 240 I C 0.539 176.814 176.117 0.264 0.000 1.148 240 I CA -0.509 61.015 61.300 0.373 0.000 1.315 240 I CB 0.303 38.400 38.000 0.162 0.000 1.426 240 I HN 0.294 nan 8.210 nan 0.000 0.615 241 I N 3.759 124.486 120.570 0.261 0.000 2.389 241 I HA 0.423 4.592 4.170 -0.001 0.000 0.288 241 I C -0.933 175.183 176.117 -0.002 0.000 0.999 241 I CA -0.570 60.785 61.300 0.093 0.000 1.129 241 I CB 0.833 38.898 38.000 0.108 0.000 1.288 241 I HN 0.321 nan 8.210 nan 0.000 0.444 242 L N 7.445 128.586 121.223 -0.136 0.000 2.307 242 L HA 0.713 5.052 4.340 -0.001 0.000 0.284 242 L C -0.678 176.104 176.870 -0.146 0.000 1.023 242 L CA -0.658 54.075 54.840 -0.178 0.000 0.810 242 L CB 1.436 43.308 42.059 -0.311 0.000 1.231 242 L HN 0.501 nan 8.230 nan 0.000 0.423 243 L N 3.346 124.530 121.223 -0.066 0.000 2.513 243 L HA 0.691 5.031 4.340 -0.001 0.000 0.261 243 L C -2.912 173.769 176.870 -0.316 0.000 0.945 243 L CA -1.493 53.271 54.840 -0.127 0.000 0.848 243 L CB 2.540 44.523 42.059 -0.127 0.000 1.334 243 L HN 0.291 nan 8.230 nan 0.000 0.407 244 P HA 0.330 nan 4.420 nan 0.000 0.308 244 P C 0.524 177.277 177.300 -0.912 0.000 1.497 244 P CA -0.205 62.221 63.100 -1.123 0.000 1.101 244 P CB 2.133 33.515 31.700 -0.530 0.000 1.095 245 G N 2.500 110.548 108.800 -1.254 0.000 2.302 245 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.263 245 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.263 245 G C 0.447 174.916 174.900 -0.719 0.000 0.995 245 G CA 0.746 45.479 45.100 -0.611 0.000 0.622 245 G HN 0.802 nan 8.290 nan 0.000 0.538 246 C N -1.962 117.007 119.300 -0.552 0.000 3.462 246 C HA 1.111 5.570 4.460 -0.001 0.000 0.298 246 C C 1.033 175.847 174.990 -0.294 0.000 3.205 246 C CA 0.020 58.757 59.018 -0.468 0.000 1.845 246 C CB 1.328 28.875 27.740 -0.321 0.000 3.397 246 C HN 2.177 nan 8.230 nan 0.000 0.473 247 G N -1.100 107.555 108.800 -0.241 0.000 2.322 247 G HA2 0.603 4.562 3.960 -0.001 0.000 0.295 247 G HA3 0.603 4.562 3.960 -0.001 0.000 0.295 247 G C -1.171 173.770 174.900 0.069 0.000 1.369 247 G CA 0.180 45.244 45.100 -0.060 0.000 0.821 247 G HN 1.969 nan 8.290 nan 0.000 0.536 248 V N -2.405 117.593 119.914 0.140 0.000 3.234 248 V HA 0.942 5.062 4.120 -0.001 0.000 0.317 248 V C -0.801 175.332 176.094 0.066 0.000 1.147 248 V CA -0.610 61.769 62.300 0.132 0.000 1.037 248 V CB 2.159 34.035 31.823 0.088 0.000 1.148 248 V HN 1.020 nan 8.190 nan 0.000 0.455 249 D N -0.231 120.018 120.400 -0.252 0.000 2.548 249 D HA 0.285 4.925 4.640 -0.001 0.000 0.214 249 D C -1.578 174.384 176.300 -0.563 0.000 1.345 249 D CA -0.252 53.565 54.000 -0.305 0.000 0.945 249 D CB 1.582 42.211 40.800 -0.285 0.000 1.499 249 D HN 0.478 nan 8.370 nan 0.000 0.579 250 F N 2.461 122.420 119.950 0.015 0.000 2.850 250 F HA 0.161 4.687 4.527 -0.001 0.000 0.306 250 F C 2.207 178.055 175.800 0.079 0.000 1.162 250 F CA -0.322 57.724 58.000 0.076 0.000 1.327 250 F CB 1.075 40.111 39.000 0.059 0.000 0.953 250 F HN 0.306 nan 8.300 nan 0.000 0.507 251 T N -0.784 113.787 114.554 0.029 0.000 2.929 251 T HA -0.149 4.201 4.350 -0.001 0.000 0.271 251 T C 0.811 175.350 174.700 -0.269 0.000 1.085 251 T CA 1.491 63.517 62.100 -0.123 0.000 1.125 251 T CB -0.262 68.434 68.868 -0.286 0.000 0.874 251 T HN 0.281 nan 8.240 nan 0.000 0.494 252 H N 0.010 119.019 119.070 -0.102 0.000 2.716 252 H HA 0.533 5.088 4.556 -0.001 0.000 0.230 252 H C -0.743 174.437 175.328 -0.246 0.000 1.401 252 H CA -0.303 55.583 56.048 -0.270 0.000 1.168 252 H CB 0.295 29.840 29.762 -0.361 0.000 1.935 252 H HN 0.102 nan 8.280 nan 0.000 0.538 253 S N -0.005 115.742 115.700 0.077 0.000 2.556 253 S HA 0.426 4.895 4.470 -0.001 0.000 0.271 253 S C 0.552 175.249 174.600 0.162 0.000 1.135 253 S CA -0.627 57.666 58.200 0.156 0.000 0.858 253 S CB 1.746 65.157 63.200 0.352 0.000 1.114 253 S HN 0.469 nan 8.310 nan 0.000 0.468 254 R N 2.212 122.783 120.500 0.118 0.000 2.362 254 R HA 0.361 4.700 4.340 -0.001 0.000 0.227 254 R C 1.251 177.536 176.300 -0.024 0.000 0.905 254 R CA 0.069 56.198 56.100 0.049 0.000 1.067 254 R CB -0.055 30.270 30.300 0.040 0.000 1.078 254 R HN 0.582 nan 8.270 nan 0.000 0.516 255 L N 0.476 121.698 121.223 -0.001 0.000 2.265 255 L HA -0.162 4.177 4.340 -0.001 0.000 0.215 255 L C 2.347 178.937 176.870 -0.467 0.000 1.117 255 L CA 1.332 56.080 54.840 -0.153 0.000 0.782 255 L CB -0.420 41.611 42.059 -0.047 0.000 0.914 255 L HN 0.263 nan 8.230 nan 0.000 0.441 256 S N -0.675 114.663 115.700 -0.603 0.000 2.419 256 S HA -0.200 4.269 4.470 -0.001 0.000 0.233 256 S C 1.591 175.953 174.600 -0.397 0.000 1.016 256 S CA 1.331 59.053 58.200 -0.796 0.000 0.974 256 S CB -0.485 62.500 63.200 -0.358 0.000 0.786 256 S HN 0.526 nan 8.310 nan 0.000 0.492 257 N N 0.814 119.363 118.700 -0.251 0.000 2.250 257 N HA 0.023 4.762 4.740 -0.001 0.000 0.181 257 N C 1.752 177.140 175.510 -0.204 0.000 1.017 257 N CA 0.908 53.844 53.050 -0.191 0.000 0.866 257 N CB -0.221 38.188 38.487 -0.130 0.000 0.985 257 N HN 0.269 nan 8.380 nan 0.000 0.429 258 L N 2.024 123.112 121.223 -0.225 0.000 2.042 258 L HA -0.089 4.250 4.340 -0.001 0.000 0.210 258 L C 1.932 178.659 176.870 -0.238 0.000 1.076 258 L CA 1.443 56.158 54.840 -0.208 0.000 0.749 258 L CB -0.929 41.000 42.059 -0.216 0.000 0.893 258 L HN 0.205 nan 8.230 nan 0.000 0.432 259 L N -0.274 120.745 121.223 -0.340 0.000 2.201 259 L HA 0.009 4.348 4.340 -0.001 0.000 0.212 259 L C 1.482 178.184 176.870 -0.280 0.000 1.105 259 L CA 0.780 55.419 54.840 -0.335 0.000 0.775 259 L CB -0.870 40.903 42.059 -0.477 0.000 0.913 259 L HN 0.545 nan 8.230 nan 0.000 0.440 260 G N 1.268 109.900 108.800 -0.279 0.000 2.212 260 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.255 260 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.255 260 G C -0.208 174.478 174.900 -0.356 0.000 1.062 260 G CA -0.099 44.856 45.100 -0.241 0.000 0.815 260 G HN 0.307 nan 8.290 nan 0.000 0.497 261 I N -0.298 120.022 120.570 -0.417 0.000 2.436 261 I HA 0.684 4.853 4.170 -0.001 0.000 0.289 261 I C 0.250 176.312 176.117 -0.091 0.000 1.010 261 I CA -0.888 60.136 61.300 -0.459 0.000 1.098 261 I CB 2.040 39.529 38.000 -0.851 0.000 1.266 261 I HN 0.135 nan 8.210 nan 0.000 0.434 262 R N 5.145 125.612 120.500 -0.056 0.000 2.651 262 R HA 0.402 4.741 4.340 -0.001 0.000 0.278 262 R C -1.104 175.054 176.300 -0.238 0.000 1.010 262 R CA -0.912 55.093 56.100 -0.159 0.000 0.896 262 R CB 2.138 32.336 30.300 -0.169 0.000 1.211 262 R HN 0.550 nan 8.270 nan 0.000 0.456 263 K N 3.078 123.123 120.400 -0.591 0.000 2.472 263 K HA -0.053 4.267 4.320 -0.001 0.000 0.280 263 K C 1.024 177.450 176.600 -0.290 0.000 1.028 263 K CA 0.261 56.232 56.287 -0.526 0.000 1.045 263 K CB 0.819 32.900 32.500 -0.698 0.000 0.902 263 K HN 0.494 nan 8.250 nan 0.000 0.478 264 R N 1.912 122.297 120.500 -0.191 0.000 2.189 264 R HA -0.156 4.183 4.340 -0.001 0.000 0.223 264 R C 0.150 176.385 176.300 -0.107 0.000 1.092 264 R CA 1.357 57.401 56.100 -0.092 0.000 0.989 264 R CB 0.254 30.549 30.300 -0.009 0.000 0.876 264 R HN 0.563 nan 8.270 nan 0.000 0.457 265 Q N -0.359 119.339 119.800 -0.170 0.000 2.700 265 Q HA 0.277 4.616 4.340 -0.001 0.000 0.249 265 Q C -2.282 173.623 176.000 -0.158 0.000 1.033 265 Q CA -1.709 54.023 55.803 -0.118 0.000 0.804 265 Q CB 1.760 30.438 28.738 -0.099 0.000 1.164 265 Q HN -0.006 nan 8.270 nan 0.000 0.500 266 P HA 0.063 nan 4.420 nan 0.000 0.257 266 P C -0.246 176.881 177.300 -0.288 0.000 1.281 266 P CA 0.118 63.041 63.100 -0.294 0.000 0.826 266 P CB 0.091 31.579 31.700 -0.354 0.000 1.237 267 F N -0.170 119.703 119.950 -0.129 0.000 2.743 267 F HA 0.169 4.695 4.527 -0.001 0.000 0.297 267 F C 1.530 177.274 175.800 -0.093 0.000 1.131 267 F CA 0.046 57.993 58.000 -0.089 0.000 1.426 267 F CB 0.001 38.963 39.000 -0.063 0.000 1.116 267 F HN -0.107 nan 8.300 nan 0.000 0.583 268 Q N 2.167 121.980 119.800 0.022 0.000 2.359 268 Q HA -0.023 4.317 4.340 -0.001 0.000 0.249 268 Q C 0.120 176.077 176.000 -0.072 0.000 1.181 268 Q CA -0.050 55.728 55.803 -0.041 0.000 0.897 268 Q CB 0.044 28.713 28.738 -0.114 0.000 1.424 268 Q HN 0.189 nan 8.270 nan 0.000 0.478 269 E N 2.793 122.974 120.200 -0.032 0.000 2.498 269 E HA 0.146 4.495 4.350 -0.001 0.000 0.252 269 E C -0.513 176.052 176.600 -0.059 0.000 1.025 269 E CA 0.568 56.941 56.400 -0.045 0.000 0.938 269 E CB 0.057 29.746 29.700 -0.018 0.000 0.947 269 E HN 0.849 nan 8.360 nan 0.000 0.478 270 G N 4.796 113.557 108.800 -0.065 0.000 2.491 270 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.508 270 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.508 270 G C -1.219 173.746 174.900 0.107 0.000 1.143 270 G CA -0.699 44.387 45.100 -0.022 0.000 1.277 270 G HN 0.398 nan 8.290 nan 0.000 0.599 271 F N 5.096 125.041 119.950 -0.007 0.000 2.291 271 F HA 0.705 5.231 4.527 -0.001 0.000 0.368 271 F C 0.501 176.388 175.800 0.147 0.000 1.085 271 F CA -1.772 56.288 58.000 0.100 0.000 1.165 271 F CB 0.521 39.576 39.000 0.091 0.000 1.429 271 F HN 0.596 nan 8.300 nan 0.000 0.503 272 R N 7.657 128.422 120.500 0.442 0.000 2.513 272 R HA 0.672 5.012 4.340 -0.001 0.000 0.301 272 R C -1.654 174.800 176.300 0.257 0.000 0.968 272 R CA -0.807 55.413 56.100 0.201 0.000 0.872 272 R CB 1.595 31.928 30.300 0.055 0.000 1.177 272 R HN 0.656 nan 8.270 nan 0.000 0.444 273 I N -0.129 120.525 120.570 0.140 0.000 2.433 273 I HA 0.559 4.728 4.170 -0.001 0.000 0.292 273 I C -0.794 175.385 176.117 0.103 0.000 1.001 273 I CA -0.678 60.692 61.300 0.116 0.000 1.119 273 I CB 2.272 40.352 38.000 0.134 0.000 1.289 273 I HN 0.648 nan 8.210 nan 0.000 0.438 274 T N 2.808 117.398 114.554 0.060 0.000 2.907 274 T HA 0.299 4.648 4.350 -0.001 0.000 0.290 274 T C 0.378 175.119 174.700 0.069 0.000 1.066 274 T CA -0.278 61.858 62.100 0.060 0.000 1.012 274 T CB 1.291 70.200 68.868 0.067 0.000 1.184 274 T HN 0.606 nan 8.240 nan 0.000 0.522 275 Y N 1.645 121.887 120.300 -0.098 0.000 2.207 275 Y HA -0.101 4.448 4.550 -0.001 0.000 0.287 275 Y C 1.804 177.642 175.900 -0.103 0.000 1.156 275 Y CA 2.346 60.384 58.100 -0.103 0.000 1.182 275 Y CB -0.402 37.980 38.460 -0.129 0.000 0.979 275 Y HN 0.774 nan 8.280 nan 0.000 0.521 276 D N -0.284 120.106 120.400 -0.017 0.000 2.178 276 D HA -0.154 4.485 4.640 -0.001 0.000 0.201 276 D C 1.534 177.738 176.300 -0.161 0.000 0.980 276 D CA 1.675 55.595 54.000 -0.133 0.000 0.842 276 D CB -0.122 40.625 40.800 -0.088 0.000 0.948 276 D HN 0.403 nan 8.370 nan 0.000 0.472 277 D N -0.545 119.769 120.400 -0.145 0.000 2.249 277 D HA -0.009 4.630 4.640 -0.001 0.000 0.205 277 D C 1.337 177.550 176.300 -0.146 0.000 0.962 277 D CA 0.229 54.102 54.000 -0.213 0.000 0.860 277 D CB 0.023 40.629 40.800 -0.323 0.000 0.955 277 D HN 0.145 nan 8.370 nan 0.000 0.505 278 L N 1.198 122.371 121.223 -0.083 0.000 2.645 278 L HA 0.068 4.407 4.340 -0.001 0.000 0.235 278 L C 0.717 177.511 176.870 -0.128 0.000 1.150 278 L CA 0.141 54.949 54.840 -0.053 0.000 0.911 278 L CB -0.670 41.409 42.059 0.034 0.000 1.077 278 L HN -0.044 nan 8.230 nan 0.000 0.438 279 E N -0.079 120.018 120.200 -0.171 0.000 2.558 279 E HA 0.188 4.537 4.350 -0.001 0.000 0.255 279 E C 1.180 177.683 176.600 -0.162 0.000 0.968 279 E CA 0.903 57.187 56.400 -0.194 0.000 0.939 279 E CB 0.157 29.748 29.700 -0.181 0.000 0.921 279 E HN 0.393 nan 8.360 nan 0.000 0.477 280 G N 2.836 111.530 108.800 -0.177 0.000 2.253 280 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.209 280 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.209 280 G C 0.733 175.510 174.900 -0.205 0.000 0.997 280 G CA 0.236 45.240 45.100 -0.160 0.000 0.640 280 G HN 0.793 nan 8.290 nan 0.000 0.496 281 G N 0.641 109.312 108.800 -0.214 0.000 2.662 281 G HA2 0.220 4.179 3.960 -0.001 0.000 0.215 281 G HA3 0.220 4.179 3.960 -0.001 0.000 0.215 281 G C 0.676 175.384 174.900 -0.320 0.000 1.310 281 G CA 1.161 46.129 45.100 -0.221 0.000 0.849 281 G HN 1.328 nan 8.290 nan 0.000 0.568 282 N N 0.134 118.660 118.700 -0.290 0.000 2.608 282 N HA -0.149 4.591 4.740 -0.001 0.000 0.273 282 N C 0.339 175.614 175.510 -0.391 0.000 1.133 282 N CA 0.712 53.551 53.050 -0.352 0.000 0.726 282 N CB -1.477 36.678 38.487 -0.555 0.000 0.890 282 N HN 0.785 nan 8.380 nan 0.000 0.548 283 I N -0.437 120.003 120.570 -0.217 0.000 3.015 283 I HA 0.079 4.248 4.170 -0.001 0.000 0.309 283 I C -1.570 174.585 176.117 0.064 0.000 1.229 283 I CA -0.782 60.446 61.300 -0.121 0.000 1.430 283 I CB 0.115 38.025 38.000 -0.149 0.000 1.347 283 I HN 0.200 nan 8.210 nan 0.000 0.544 284 P HA 0.113 nan 4.420 nan 0.000 0.270 284 P C -0.247 177.342 177.300 0.482 0.000 1.223 284 P CA -0.196 63.142 63.100 0.397 0.000 0.785 284 P CB 0.584 32.492 31.700 0.347 0.000 0.923 285 A N 2.527 125.612 122.820 0.442 0.000 2.366 285 A HA 0.265 4.584 4.320 -0.001 0.000 0.249 285 A C 1.158 178.906 177.584 0.274 0.000 1.084 285 A CA -0.462 51.805 52.037 0.383 0.000 0.794 285 A CB -0.449 18.725 19.000 0.291 0.000 1.034 285 A HN 0.558 nan 8.150 nan 0.000 0.491 286 L N -0.435 120.912 121.223 0.207 0.000 2.483 286 L HA 0.383 4.722 4.340 -0.001 0.000 0.159 286 L C 0.088 176.952 176.870 -0.011 0.000 1.273 286 L CA 0.242 55.077 54.840 -0.009 0.000 2.526 286 L CB -0.120 41.929 42.059 -0.018 0.000 2.598 286 L HN 0.688 nan 8.230 nan 0.000 0.766 287 L N -0.486 120.705 121.223 -0.053 0.000 2.847 287 L HA 0.203 4.542 4.340 -0.001 0.000 0.261 287 L C -1.250 175.580 176.870 -0.068 0.000 0.926 287 L CA -0.510 54.292 54.840 -0.063 0.000 1.010 287 L CB 1.519 43.518 42.059 -0.101 0.000 1.538 287 L HN 0.277 nan 8.230 nan 0.000 0.465 288 D N 3.707 124.076 120.400 -0.053 0.000 2.383 288 D HA 0.056 4.695 4.640 -0.001 0.000 0.275 288 D C 1.383 177.672 176.300 -0.019 0.000 1.344 288 D CA 0.305 54.282 54.000 -0.040 0.000 0.984 288 D CB 1.255 42.036 40.800 -0.030 0.000 1.104 288 D HN 0.442 nan 8.370 nan 0.000 0.524 289 V N 3.811 123.711 119.914 -0.023 0.000 2.231 289 V HA -0.334 3.786 4.120 -0.001 0.000 0.250 289 V C 1.669 177.789 176.094 0.044 0.000 1.058 289 V CA 2.193 64.492 62.300 -0.001 0.000 1.022 289 V CB -0.656 31.163 31.823 -0.007 0.000 0.640 289 V HN 0.477 nan 8.190 nan 0.000 0.445 290 D N 1.256 121.673 120.400 0.027 0.000 2.224 290 D HA 0.119 4.758 4.640 -0.001 0.000 0.205 290 D C 1.566 177.892 176.300 0.043 0.000 0.965 290 D CA 1.091 55.110 54.000 0.031 0.000 0.852 290 D CB -0.304 40.503 40.800 0.011 0.000 0.947 290 D HN 0.528 nan 8.370 nan 0.000 0.494 291 A N -0.927 121.921 122.820 0.047 0.000 2.648 291 A HA 0.235 4.554 4.320 -0.001 0.000 0.269 291 A C 0.339 178.004 177.584 0.134 0.000 1.392 291 A CA -0.035 52.036 52.037 0.057 0.000 1.019 291 A CB -0.677 18.341 19.000 0.030 0.000 1.009 291 A HN 0.469 nan 8.150 nan 0.000 0.565 292 Y N -2.644 117.643 120.300 -0.023 0.000 3.215 292 Y HA 0.050 4.600 4.550 -0.001 0.000 0.206 292 Y C 1.817 177.706 175.900 -0.019 0.000 1.054 292 Y CA 0.645 58.732 58.100 -0.022 0.000 1.550 292 Y CB -0.039 38.406 38.460 -0.024 0.000 1.434 292 Y HN 0.227 nan 8.280 nan 0.000 0.391 293 Q N 0.999 120.937 119.800 0.229 0.000 2.083 293 Q HA 0.020 4.359 4.340 -0.001 0.000 0.198 293 Q C 1.630 177.640 176.000 0.017 0.000 0.969 293 Q CA 1.499 57.371 55.803 0.116 0.000 0.838 293 Q CB 0.105 28.926 28.738 0.139 0.000 0.900 293 Q HN 0.551 nan 8.270 nan 0.000 0.436 294 A N 0.115 122.948 122.820 0.021 0.000 2.251 294 A HA 0.019 4.338 4.320 -0.001 0.000 0.209 294 A C 1.896 179.468 177.584 -0.019 0.000 1.187 294 A CA 0.894 52.930 52.037 -0.002 0.000 0.823 294 A CB -0.205 18.797 19.000 0.005 0.000 0.846 294 A HN 0.355 nan 8.150 nan 0.000 0.486 295 S N -0.430 115.249 115.700 -0.035 0.000 2.461 295 S HA 0.129 4.598 4.470 -0.001 0.000 0.228 295 S C 0.921 175.476 174.600 -0.075 0.000 1.005 295 S CA 0.009 58.178 58.200 -0.052 0.000 0.942 295 S CB -0.435 62.734 63.200 -0.052 0.000 0.776 295 S HN 0.440 nan 8.310 nan 0.000 0.514 313 K N 0.829 121.218 120.400 -0.018 0.000 2.345 313 K HA 0.679 4.998 4.320 -0.001 0.000 0.255 313 K C -1.950 174.676 176.600 0.043 0.000 0.934 313 K CA -1.221 55.065 56.287 -0.001 0.000 0.801 313 K CB 2.087 34.611 32.500 0.040 0.000 1.137 313 K HN -0.205 nan 8.250 nan 0.000 0.424 314 P HA 0.053 nan 4.420 nan 0.000 0.266 314 P C 0.978 178.353 177.300 0.125 0.000 1.561 314 P CA -0.202 62.947 63.100 0.081 0.000 1.089 314 P CB 0.062 31.798 31.700 0.060 0.000 1.534 315 V N 0.449 120.472 119.914 0.182 0.000 2.252 315 V HA -0.309 3.811 4.120 -0.001 0.000 0.255 315 V C 2.050 178.143 176.094 -0.001 0.000 1.071 315 V CA 2.127 64.487 62.300 0.099 0.000 1.050 315 V CB -2.037 29.809 31.823 0.039 0.000 0.654 315 V HN 0.262 nan 8.190 nan 0.000 0.448 316 I N -0.515 120.058 120.570 0.005 0.000 3.443 316 I HA 0.190 4.359 4.170 -0.001 0.000 0.312 316 I C 0.755 176.866 176.117 -0.011 0.000 1.155 316 I CA 0.401 61.691 61.300 -0.016 0.000 1.210 316 I CB -0.935 37.055 38.000 -0.016 0.000 0.999 316 I HN 0.170 nan 8.210 nan 0.000 0.537 317 K N 3.223 123.618 120.400 -0.008 0.000 2.334 317 K HA 0.493 4.812 4.320 -0.001 0.000 0.265 317 K C -2.669 173.920 176.600 -0.017 0.000 1.039 317 K CA -2.030 54.252 56.287 -0.008 0.000 0.920 317 K CB 1.072 33.573 32.500 0.002 0.000 1.160 317 K HN -0.048 nan 8.250 nan 0.000 0.451 318 P HA 0.012 nan 4.420 nan 0.000 0.272 318 P C -0.731 176.545 177.300 -0.040 0.000 1.230 318 P CA -0.480 62.620 63.100 0.001 0.000 0.788 318 P CB 0.567 32.286 31.700 0.031 0.000 0.949 319 L N 2.261 123.442 121.223 -0.069 0.000 2.437 319 L HA 0.068 4.407 4.340 -0.001 0.000 0.243 319 L C 1.742 178.419 176.870 -0.322 0.000 1.346 319 L CA 0.386 55.120 54.840 -0.178 0.000 1.233 319 L CB -1.298 40.649 42.059 -0.187 0.000 1.436 319 L HN 0.428 nan 8.230 nan 0.000 0.416 320 T N 0.833 115.277 114.554 -0.185 0.000 2.701 320 T HA -0.242 4.108 4.350 -0.001 0.000 0.265 320 T C 0.804 175.361 174.700 -0.238 0.000 1.032 320 T CA 2.293 64.301 62.100 -0.153 0.000 1.158 320 T CB 0.040 68.862 68.868 -0.076 0.000 0.854 320 T HN 0.725 nan 8.240 nan 0.000 0.463 321 E N -0.603 119.427 120.200 -0.284 0.000 2.449 321 E HA 0.556 4.905 4.350 -0.001 0.000 0.254 321 E C -1.217 175.187 176.600 -0.326 0.000 0.907 321 E CA -0.972 55.281 56.400 -0.245 0.000 0.840 321 E CB 1.287 30.924 29.700 -0.103 0.000 1.459 321 E HN 0.186 nan 8.360 nan 0.000 0.407 322 D N -0.407 119.910 120.400 -0.138 0.000 2.857 322 D HA 0.116 4.755 4.640 -0.001 0.000 0.227 322 D C 0.478 176.782 176.300 0.006 0.000 1.192 322 D CA -0.144 53.821 54.000 -0.058 0.000 0.857 322 D CB 2.091 42.947 40.800 0.094 0.000 1.645 322 D HN 0.411 nan 8.370 nan 0.000 0.482 323 S N 2.865 118.569 115.700 0.007 0.000 2.396 323 S HA -0.318 4.151 4.470 -0.001 0.000 0.476 323 S C 0.778 175.390 174.600 0.020 0.000 1.048 323 S CA 1.991 60.201 58.200 0.016 0.000 2.784 323 S CB -0.465 62.752 63.200 0.028 0.000 2.036 323 S HN 0.634 nan 8.310 nan 0.000 0.520 324 K N 1.513 121.936 120.400 0.039 0.000 3.173 324 K HA 0.150 4.469 4.320 -0.001 0.000 0.255 324 K C 0.055 176.683 176.600 0.046 0.000 1.235 324 K CA -0.140 56.172 56.287 0.041 0.000 1.250 324 K CB 0.116 32.644 32.500 0.046 0.000 1.382 324 K HN 0.437 nan 8.250 nan 0.000 0.421 325 K N 2.060 122.478 120.400 0.029 0.000 3.974 325 K HA -0.199 4.120 4.320 -0.001 0.000 0.280 325 K C -1.425 175.197 176.600 0.037 0.000 0.949 325 K CA 0.680 56.979 56.287 0.020 0.000 0.817 325 K CB -0.653 31.857 32.500 0.016 0.000 1.535 325 K HN 0.476 nan 8.250 nan 0.000 0.444 326 R N 1.482 122.013 120.500 0.051 0.000 2.388 326 R HA 0.217 4.557 4.340 -0.001 0.000 0.314 326 R C 0.041 176.407 176.300 0.109 0.000 0.959 326 R CA -0.505 55.649 56.100 0.089 0.000 0.851 326 R CB 1.429 31.808 30.300 0.133 0.000 1.168 326 R HN 0.326 nan 8.270 nan 0.000 0.472 327 S N 1.710 117.460 115.700 0.083 0.000 2.568 327 S HA 0.027 4.496 4.470 -0.001 0.000 0.282 327 S C 0.398 175.151 174.600 0.256 0.000 1.338 327 S CA -0.393 57.857 58.200 0.083 0.000 1.045 327 S CB 0.521 63.743 63.200 0.037 0.000 0.873 327 S HN 0.650 nan 8.310 nan 0.000 0.516 328 Y N 1.062 121.379 120.300 0.028 0.000 2.468 328 Y HA 0.111 4.660 4.550 -0.001 0.000 0.268 328 Y C 0.433 176.301 175.900 -0.053 0.000 1.177 328 Y CA -0.758 57.378 58.100 0.060 0.000 1.265 328 Y CB -0.053 38.476 38.460 0.116 0.000 1.103 328 Y HN 0.721 nan 8.280 nan 0.000 0.522 329 N N 1.164 119.903 118.700 0.064 0.000 2.714 329 N HA -0.216 4.523 4.740 -0.001 0.000 0.252 329 N C -0.801 174.711 175.510 0.004 0.000 1.014 329 N CA 0.683 53.702 53.050 -0.051 0.000 0.735 329 N CB -1.779 36.565 38.487 -0.240 0.000 0.924 329 N HN 0.400 nan 8.380 nan 0.000 0.540 330 L N 0.539 121.808 121.223 0.078 0.000 2.456 330 L HA 0.127 4.466 4.340 -0.001 0.000 0.272 330 L C 2.458 179.371 176.870 0.073 0.000 1.189 330 L CA -0.563 54.340 54.840 0.105 0.000 0.846 330 L CB 0.303 42.430 42.059 0.114 0.000 1.111 330 L HN 0.062 nan 8.230 nan 0.000 0.475 331 I N -0.044 120.583 120.570 0.095 0.000 2.113 331 I HA -0.262 3.907 4.170 -0.001 0.000 0.242 331 I C 1.229 177.377 176.117 0.051 0.000 1.064 331 I CA 1.703 63.050 61.300 0.078 0.000 1.320 331 I CB -0.473 37.592 38.000 0.108 0.000 1.028 331 I HN 0.730 nan 8.210 nan 0.000 0.406 332 S N -1.192 114.537 115.700 0.047 0.000 2.705 332 S HA 0.347 4.816 4.470 -0.001 0.000 0.280 332 S C 0.536 175.152 174.600 0.025 0.000 1.174 332 S CA -0.661 57.556 58.200 0.029 0.000 0.823 332 S CB 1.473 64.685 63.200 0.020 0.000 1.162 332 S HN 0.084 nan 8.310 nan 0.000 0.487 333 N N 1.923 120.631 118.700 0.014 0.000 2.309 333 N HA -0.059 4.680 4.740 -0.001 0.000 0.182 333 N C 0.980 176.492 175.510 0.003 0.000 1.018 333 N CA 1.197 54.252 53.050 0.008 0.000 0.876 333 N CB -0.295 38.193 38.487 0.002 0.000 0.972 333 N HN 0.563 nan 8.380 nan 0.000 0.434 334 D N -0.133 120.267 120.400 -0.001 0.000 2.117 334 D HA -0.081 4.558 4.640 -0.001 0.000 0.198 334 D C 0.789 177.074 176.300 -0.024 0.000 0.982 334 D CA 0.500 54.492 54.000 -0.013 0.000 0.828 334 D CB -0.480 40.312 40.800 -0.014 0.000 0.967 334 D HN 0.039 nan 8.370 nan 0.000 0.464 335 S N 0.699 116.393 115.700 -0.010 0.000 2.549 335 S HA 0.082 4.551 4.470 -0.001 0.000 0.283 335 S C 1.262 175.849 174.600 -0.021 0.000 1.320 335 S CA -0.013 58.174 58.200 -0.022 0.000 1.058 335 S CB 0.908 64.136 63.200 0.047 0.000 0.882 335 S HN 0.310 nan 8.310 nan 0.000 0.498 336 T N 2.748 117.225 114.554 -0.129 0.000 3.122 336 T HA 0.348 4.697 4.350 -0.001 0.000 0.250 336 T C 0.118 174.871 174.700 0.088 0.000 1.067 336 T CA -0.291 61.761 62.100 -0.080 0.000 0.966 336 T CB -0.575 68.200 68.868 -0.154 0.000 1.002 336 T HN 0.488 nan 8.240 nan 0.000 0.542 337 F N 1.681 121.693 119.950 0.104 0.000 2.556 337 F HA 0.581 5.107 4.527 -0.001 0.000 0.327 337 F C 0.926 176.797 175.800 0.118 0.000 1.059 337 F CA -1.540 56.524 58.000 0.108 0.000 0.953 337 F CB 1.944 40.983 39.000 0.065 0.000 1.227 337 F HN 0.001 nan 8.300 nan 0.000 0.478 338 T N -1.855 112.900 114.554 0.335 0.000 2.944 338 T HA 0.218 4.567 4.350 -0.001 0.000 0.284 338 T C 0.236 175.021 174.700 0.141 0.000 1.010 338 T CA -0.664 61.570 62.100 0.224 0.000 1.025 338 T CB 1.703 70.722 68.868 0.251 0.000 1.079 338 T HN 0.695 nan 8.240 nan 0.000 0.516 339 Q N -0.298 119.538 119.800 0.059 0.000 2.482 339 Q HA 0.094 4.434 4.340 -0.001 0.000 0.209 339 Q C -0.502 175.551 176.000 0.087 0.000 0.961 339 Q CA 0.311 56.156 55.803 0.071 0.000 0.945 339 Q CB -0.125 28.627 28.738 0.023 0.000 1.012 339 Q HN 0.670 nan 8.270 nan 0.000 0.515 340 Y N 0.781 121.099 120.300 0.029 0.000 2.436 340 Y HA 0.147 4.697 4.550 -0.001 0.000 0.336 340 Y C 0.487 176.350 175.900 -0.061 0.000 1.049 340 Y CA -0.497 57.572 58.100 -0.051 0.000 1.294 340 Y CB 0.496 38.894 38.460 -0.103 0.000 1.179 340 Y HN -0.079 nan 8.280 nan 0.000 0.520 341 R N 1.880 122.472 120.500 0.154 0.000 2.532 341 R HA 0.413 4.752 4.340 -0.001 0.000 0.295 341 R C -0.963 175.294 176.300 -0.072 0.000 0.968 341 R CA -0.456 55.674 56.100 0.050 0.000 0.916 341 R CB 1.544 31.970 30.300 0.211 0.000 1.124 341 R HN 0.554 nan 8.270 nan 0.000 0.463 342 S N 3.182 118.789 115.700 -0.154 0.000 2.478 342 S HA 0.142 4.612 4.470 -0.001 0.000 0.312 342 S C 0.275 174.813 174.600 -0.103 0.000 1.094 342 S CA -0.806 57.284 58.200 -0.184 0.000 1.081 342 S CB 0.539 63.511 63.200 -0.380 0.000 1.007 342 S HN 0.775 nan 8.310 nan 0.000 0.475 343 W N 5.615 126.892 121.300 -0.040 0.000 2.335 343 W HA -0.210 4.449 4.660 -0.001 0.000 0.311 343 W C 1.525 178.071 176.519 0.045 0.000 1.213 343 W CA 1.841 59.199 57.345 0.021 0.000 1.274 343 W CB -0.687 28.799 29.460 0.044 0.000 1.148 343 W HN 0.969 nan 8.180 nan 0.000 0.498 344 Y N 0.599 120.609 120.300 -0.484 0.000 2.165 344 Y HA -0.267 4.283 4.550 -0.001 0.000 0.286 344 Y C 2.287 177.926 175.900 -0.436 0.000 1.155 344 Y CA 2.751 60.538 58.100 -0.522 0.000 1.164 344 Y CB -0.478 37.919 38.460 -0.104 0.000 0.978 344 Y HN -0.063 nan 8.280 nan 0.000 0.513 345 L N -0.990 120.164 121.223 -0.115 0.000 2.156 345 L HA -0.068 4.272 4.340 -0.001 0.000 0.208 345 L C 2.688 179.456 176.870 -0.171 0.000 1.095 345 L CA 0.847 55.697 54.840 0.017 0.000 0.770 345 L CB -1.058 41.041 42.059 0.067 0.000 0.914 345 L HN 0.233 nan 8.230 nan 0.000 0.439 346 A N -0.354 122.285 122.820 -0.301 0.000 1.897 346 A HA -0.237 4.082 4.320 -0.001 0.000 0.215 346 A C 2.212 179.549 177.584 -0.412 0.000 1.181 346 A CA 1.108 52.965 52.037 -0.301 0.000 0.620 346 A CB -0.774 18.075 19.000 -0.251 0.000 0.821 346 A HN 0.429 nan 8.150 nan 0.000 0.443 347 Y N 0.443 120.318 120.300 -0.708 0.000 2.352 347 Y HA -0.104 4.446 4.550 -0.001 0.000 0.292 347 Y C 2.212 177.790 175.900 -0.536 0.000 1.136 347 Y CA 1.911 59.604 58.100 -0.677 0.000 1.227 347 Y CB 0.104 37.877 38.460 -1.144 0.000 0.991 347 Y HN 0.323 nan 8.280 nan 0.000 0.545 348 N N -1.989 116.345 118.700 -0.610 0.000 2.545 348 N HA -0.028 4.712 4.740 -0.001 0.000 0.190 348 N C 0.729 175.921 175.510 -0.530 0.000 1.043 348 N CA 0.958 53.630 53.050 -0.630 0.000 0.879 348 N CB -0.054 37.970 38.487 -0.772 0.000 1.210 348 N HN 0.382 nan 8.380 nan 0.000 0.437 349 Y N 0.461 120.659 120.300 -0.169 0.000 2.442 349 Y HA 0.369 4.919 4.550 -0.001 0.000 0.250 349 Y C 1.659 177.477 175.900 -0.138 0.000 1.113 349 Y CA -0.517 57.509 58.100 -0.124 0.000 1.273 349 Y CB 0.304 38.695 38.460 -0.116 0.000 1.138 349 Y HN -0.113 nan 8.280 nan 0.000 0.522 350 G N 0.032 108.797 108.800 -0.058 0.000 2.588 350 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.278 350 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.278 350 G C -0.724 174.122 174.900 -0.090 0.000 1.307 350 G CA -0.443 44.603 45.100 -0.089 0.000 1.016 350 G HN 0.084 nan 8.290 nan 0.000 0.503 351 D N 0.504 120.857 120.400 -0.080 0.000 2.382 351 D HA 0.085 4.724 4.640 -0.001 0.000 0.259 351 D C -1.063 175.179 176.300 -0.097 0.000 1.224 351 D CA -1.221 52.739 54.000 -0.067 0.000 0.894 351 D CB 1.659 42.431 40.800 -0.047 0.000 1.127 351 D HN -0.005 nan 8.370 nan 0.000 0.487 352 P HA -0.091 nan 4.420 nan 0.000 0.230 352 P C 0.613 177.860 177.300 -0.089 0.000 1.158 352 P CA 1.011 64.030 63.100 -0.135 0.000 0.769 352 P CB 0.475 32.106 31.700 -0.116 0.000 0.807 353 Q N -1.782 117.987 119.800 -0.053 0.000 2.391 353 Q HA 0.083 4.422 4.340 -0.001 0.000 0.243 353 Q C 1.682 177.677 176.000 -0.008 0.000 0.874 353 Q CA 0.819 56.608 55.803 -0.023 0.000 0.950 353 Q CB 0.159 28.889 28.738 -0.013 0.000 1.103 353 Q HN 0.152 nan 8.270 nan 0.000 0.544 354 T N -0.539 114.002 114.554 -0.022 0.000 2.976 354 T HA 0.149 4.499 4.350 -0.001 0.000 0.257 354 T C 0.809 175.497 174.700 -0.019 0.000 1.051 354 T CA 0.750 62.841 62.100 -0.016 0.000 1.141 354 T CB 0.192 69.044 68.868 -0.026 0.000 0.881 354 T HN 0.310 nan 8.240 nan 0.000 0.461 355 G N -0.002 108.775 108.800 -0.039 0.000 3.107 355 G HA2 0.570 4.529 3.960 -0.001 0.000 0.232 355 G HA3 0.570 4.529 3.960 -0.001 0.000 0.232 355 G C 0.586 175.482 174.900 -0.006 0.000 1.339 355 G CA -0.806 44.265 45.100 -0.048 0.000 1.033 355 G HN 0.171 nan 8.290 nan 0.000 0.567 356 I N 0.034 120.605 120.570 0.001 0.000 2.730 356 I HA -0.178 3.991 4.170 -0.001 0.000 0.266 356 I C 2.747 178.970 176.117 0.178 0.000 1.228 356 I CA 0.961 62.357 61.300 0.160 0.000 1.445 356 I CB 0.026 38.153 38.000 0.213 0.000 1.102 356 I HN 0.498 nan 8.210 nan 0.000 0.464 357 R N -0.346 120.065 120.500 -0.149 0.000 2.148 357 R HA -0.153 4.187 4.340 -0.001 0.000 0.227 357 R C 2.375 178.639 176.300 -0.060 0.000 1.103 357 R CA 1.525 57.363 56.100 -0.435 0.000 0.983 357 R CB -0.022 29.859 30.300 -0.698 0.000 0.874 357 R HN 0.176 nan 8.270 nan 0.000 0.451 358 S N -0.458 115.273 115.700 0.052 0.000 2.425 358 S HA -0.080 4.389 4.470 -0.001 0.000 0.225 358 S C 1.372 176.108 174.600 0.226 0.000 1.024 358 S CA 0.243 58.512 58.200 0.115 0.000 0.951 358 S CB -0.225 63.034 63.200 0.098 0.000 0.796 358 S HN 0.580 nan 8.310 nan 0.000 0.498 359 W N 1.756 123.111 121.300 0.092 0.000 2.436 359 W HA 0.092 4.751 4.660 -0.001 0.000 0.284 359 W C 0.931 177.551 176.519 0.168 0.000 1.225 359 W CA 1.359 58.782 57.345 0.129 0.000 1.271 359 W CB -0.239 29.314 29.460 0.155 0.000 1.114 359 W HN 0.295 nan 8.180 nan 0.000 0.559 360 T N -0.620 114.189 114.554 0.425 0.000 2.654 360 T HA 0.525 4.875 4.350 -0.001 0.000 0.289 360 T C -1.749 173.231 174.700 0.466 0.000 1.062 360 T CA -0.625 61.709 62.100 0.390 0.000 1.041 360 T CB 1.236 70.464 68.868 0.601 0.000 1.417 360 T HN -0.142 nan 8.240 nan 0.000 0.510 361 L N 1.736 123.126 121.223 0.279 0.000 2.455 361 L HA 0.750 5.090 4.340 -0.001 0.000 0.264 361 L C -1.709 175.031 176.870 -0.218 0.000 0.968 361 L CA -0.861 54.040 54.840 0.101 0.000 0.827 361 L CB 1.920 44.003 42.059 0.040 0.000 1.317 361 L HN 0.572 nan 8.230 nan 0.000 0.407 362 L N 5.209 126.117 121.223 -0.525 0.000 2.295 362 L HA 0.491 4.831 4.340 -0.001 0.000 0.288 362 L C -0.747 176.018 176.870 -0.176 0.000 1.079 362 L CA -0.005 54.586 54.840 -0.414 0.000 0.830 362 L CB -0.399 41.310 42.059 -0.583 0.000 1.200 362 L HN 0.791 nan 8.230 nan 0.000 0.438 363 C N 1.464 120.673 119.300 -0.151 0.000 2.595 363 C HA 0.772 5.231 4.460 -0.001 0.000 0.338 363 C C 0.851 175.773 174.990 -0.113 0.000 1.219 363 C CA -0.864 58.085 59.018 -0.116 0.000 1.811 363 C CB 1.185 28.853 27.740 -0.120 0.000 2.313 363 C HN 0.829 nan 8.230 nan 0.000 0.499 364 T N 0.175 114.660 114.554 -0.115 0.000 2.926 364 T HA 0.320 4.670 4.350 -0.001 0.000 0.307 364 T C -2.361 172.261 174.700 -0.129 0.000 1.059 364 T CA -0.670 61.344 62.100 -0.143 0.000 1.122 364 T CB -0.027 68.735 68.868 -0.176 0.000 0.972 364 T HN 0.638 nan 8.240 nan 0.000 0.545 365 P HA 0.129 nan 4.420 nan 0.000 0.261 365 P C -0.723 176.513 177.300 -0.106 0.000 1.183 365 P CA 0.174 63.211 63.100 -0.104 0.000 0.761 365 P CB 0.245 31.913 31.700 -0.053 0.000 0.785 366 D N 2.862 123.196 120.400 -0.109 0.000 2.412 366 D HA 0.049 4.689 4.640 -0.001 0.000 0.224 366 D C 0.962 177.210 176.300 -0.086 0.000 1.093 366 D CA -0.501 53.444 54.000 -0.092 0.000 0.850 366 D CB 0.911 41.661 40.800 -0.084 0.000 1.046 366 D HN -0.070 nan 8.370 nan 0.000 0.507 367 V N 3.596 123.465 119.914 -0.075 0.000 3.026 367 V HA -0.137 3.982 4.120 -0.001 0.000 0.265 367 V C 1.659 177.729 176.094 -0.039 0.000 1.121 367 V CA 1.911 64.174 62.300 -0.061 0.000 1.142 367 V CB -0.222 31.566 31.823 -0.059 0.000 0.730 367 V HN 0.655 nan 8.190 nan 0.000 0.503 368 T N -2.065 112.463 114.554 -0.042 0.000 3.031 368 T HA -0.018 4.331 4.350 -0.001 0.000 0.254 368 T C 1.227 175.904 174.700 -0.038 0.000 1.060 368 T CA 1.133 63.216 62.100 -0.028 0.000 1.135 368 T CB -0.108 68.751 68.868 -0.015 0.000 0.896 368 T HN 0.633 nan 8.240 nan 0.000 0.472 369 C N -0.396 118.873 119.300 -0.052 0.000 5.277 369 C HA -0.094 4.365 4.460 -0.001 0.000 0.225 369 C C 1.820 176.778 174.990 -0.052 0.000 1.237 369 C CA 0.370 59.353 59.018 -0.058 0.000 1.297 369 C CB -1.758 25.954 27.740 -0.047 0.000 1.947 369 C HN 0.731 nan 8.230 nan 0.000 0.642 370 G N -1.005 107.767 108.800 -0.047 0.000 4.130 370 G HA2 0.423 4.382 3.960 -0.001 0.000 0.162 370 G HA3 0.423 4.382 3.960 -0.001 0.000 0.162 370 G C 0.356 175.236 174.900 -0.033 0.000 1.099 370 G CA 0.942 46.015 45.100 -0.045 0.000 0.889 370 G HN 1.987 nan 8.290 nan 0.000 0.547 371 S N 0.933 116.620 115.700 -0.022 0.000 3.405 371 S HA -0.203 4.266 4.470 -0.001 0.000 0.373 371 S C -0.107 174.492 174.600 -0.002 0.000 0.939 371 S CA 1.457 59.655 58.200 -0.003 0.000 1.295 371 S CB -1.965 61.240 63.200 0.009 0.000 0.919 371 S HN 0.717 nan 8.310 nan 0.000 0.535 372 E N 1.905 122.096 120.200 -0.015 0.000 2.349 372 E HA 0.263 4.612 4.350 -0.001 0.000 0.265 372 E C 0.792 177.383 176.600 -0.015 0.000 1.064 372 E CA -0.805 55.583 56.400 -0.020 0.000 0.886 372 E CB 0.466 30.139 29.700 -0.044 0.000 1.036 372 E HN 0.773 nan 8.360 nan 0.000 0.413 373 Q N 1.216 121.003 119.800 -0.021 0.000 2.260 373 Q HA 0.318 4.657 4.340 -0.001 0.000 0.242 373 Q C -0.366 175.543 176.000 -0.151 0.000 0.932 373 Q CA -0.625 55.172 55.803 -0.010 0.000 0.891 373 Q CB 1.302 30.095 28.738 0.092 0.000 1.222 373 Q HN 0.339 nan 8.270 nan 0.000 0.453 374 V N -0.068 119.799 119.914 -0.079 0.000 2.975 374 V HA 0.702 4.821 4.120 -0.001 0.000 0.318 374 V C -1.087 174.988 176.094 -0.032 0.000 1.077 374 V CA -1.033 61.164 62.300 -0.171 0.000 1.000 374 V CB 1.029 32.791 31.823 -0.103 0.000 1.066 374 V HN 0.745 nan 8.190 nan 0.000 0.452 375 Y N -1.060 119.220 120.300 -0.033 0.000 2.442 375 Y HA 0.699 5.249 4.550 -0.001 0.000 0.344 375 Y C -0.888 174.938 175.900 -0.123 0.000 0.976 375 Y CA -1.337 56.760 58.100 -0.005 0.000 1.040 375 Y CB 0.988 39.489 38.460 0.068 0.000 1.228 375 Y HN 0.700 nan 8.280 nan 0.000 0.451 376 W N 1.718 123.068 121.300 0.083 0.000 2.316 376 W HA 0.638 5.297 4.660 -0.001 0.000 0.321 376 W C -0.493 175.993 176.519 -0.057 0.000 1.203 376 W CA -0.330 57.000 57.345 -0.025 0.000 1.214 376 W CB 1.568 30.932 29.460 -0.161 0.000 1.169 376 W HN 0.486 nan 8.180 nan 0.000 0.561 377 S N 2.611 118.402 115.700 0.150 0.000 2.672 377 S HA 0.563 5.033 4.470 -0.001 0.000 0.291 377 S C -0.762 173.817 174.600 -0.035 0.000 1.145 377 S CA -0.871 57.337 58.200 0.014 0.000 1.013 377 S CB 0.893 64.126 63.200 0.054 0.000 1.017 377 S HN 0.530 nan 8.310 nan 0.000 0.487 378 L N 2.918 124.080 121.223 -0.103 0.000 3.209 378 L HA 0.316 4.655 4.340 -0.001 0.000 0.279 378 L C -1.716 175.043 176.870 -0.186 0.000 1.301 378 L CA -1.517 53.256 54.840 -0.112 0.000 1.004 378 L CB 1.118 43.140 42.059 -0.062 0.000 1.402 378 L HN 0.482 nan 8.230 nan 0.000 0.577 379 P HA -0.038 nan 4.420 nan 0.000 0.247 379 P C 0.017 177.151 177.300 -0.276 0.000 1.225 379 P CA 0.669 63.557 63.100 -0.353 0.000 0.768 379 P CB 0.143 31.457 31.700 -0.643 0.000 1.020 380 D N -1.825 118.448 120.400 -0.212 0.000 2.340 380 D HA 0.170 4.810 4.640 -0.001 0.000 0.217 380 D C 1.492 177.729 176.300 -0.105 0.000 1.081 380 D CA 0.296 54.211 54.000 -0.142 0.000 0.842 380 D CB 0.215 40.947 40.800 -0.114 0.000 0.934 380 D HN 0.201 nan 8.370 nan 0.000 0.511 381 M N -0.948 118.586 119.600 -0.109 0.000 2.893 381 M HA 0.251 4.731 4.480 -0.001 0.000 0.201 381 M C -0.659 175.598 176.300 -0.072 0.000 1.926 381 M CA -0.038 55.211 55.300 -0.085 0.000 1.302 381 M CB 0.519 33.068 32.600 -0.085 0.000 1.249 381 M HN -0.206 nan 8.290 nan 0.000 0.599 382 M N 2.460 122.012 119.600 -0.080 0.000 2.248 382 M HA 0.061 4.540 4.480 -0.001 0.000 0.345 382 M C -0.356 175.907 176.300 -0.060 0.000 1.243 382 M CA 0.729 55.991 55.300 -0.064 0.000 1.090 382 M CB 0.252 32.803 32.600 -0.083 0.000 1.683 382 M HN 0.238 nan 8.290 nan 0.000 0.450 383 Q N 2.536 122.322 119.800 -0.024 0.000 2.300 383 Q HA 0.045 4.384 4.340 -0.001 0.000 0.262 383 Q C -0.605 175.372 176.000 -0.038 0.000 1.109 383 Q CA -0.406 55.389 55.803 -0.014 0.000 0.905 383 Q CB -0.044 28.709 28.738 0.024 0.000 1.280 383 Q HN 0.589 nan 8.270 nan 0.000 0.426 384 D N 4.854 125.218 120.400 -0.060 0.000 2.661 384 D HA -0.061 4.579 4.640 -0.001 0.000 0.244 384 D C -2.013 174.282 176.300 -0.009 0.000 1.196 384 D CA -0.797 53.158 54.000 -0.075 0.000 0.881 384 D CB 0.019 40.782 40.800 -0.061 0.000 1.141 384 D HN 0.202 nan 8.370 nan 0.000 0.530 385 P HA -0.052 nan 4.420 nan 0.000 0.272 385 P C 0.031 177.432 177.300 0.168 0.000 1.243 385 P CA -0.540 62.607 63.100 0.078 0.000 0.803 385 P CB 0.220 31.978 31.700 0.097 0.000 0.974 386 V N -2.143 117.848 119.914 0.127 0.000 2.694 386 V HA 0.119 4.238 4.120 -0.001 0.000 0.306 386 V C 1.632 177.785 176.094 0.098 0.000 1.054 386 V CA 0.825 63.177 62.300 0.087 0.000 1.161 386 V CB -0.909 30.938 31.823 0.041 0.000 0.916 386 V HN 1.087 nan 8.190 nan 0.000 0.490 387 T N 0.750 115.332 114.554 0.047 0.000 9.545 387 T HA -0.286 4.063 4.350 -0.001 0.000 0.344 387 T C -0.130 174.583 174.700 0.021 0.000 1.908 387 T CA 1.178 63.265 62.100 -0.021 0.000 3.011 387 T CB -2.432 66.356 68.868 -0.132 0.000 2.298 387 T HN 0.756 nan 8.240 nan 0.000 0.992 388 F N 3.740 123.685 119.950 -0.007 0.000 2.467 388 F HA 0.557 5.083 4.527 -0.001 0.000 0.362 388 F C 1.362 177.167 175.800 0.009 0.000 1.090 388 F CA -1.013 56.988 58.000 0.001 0.000 1.202 388 F CB 0.626 39.623 39.000 -0.004 0.000 1.113 388 F HN 0.068 nan 8.300 nan 0.000 0.541 389 R N 1.677 122.326 120.500 0.248 0.000 2.585 389 R HA -0.017 4.322 4.340 -0.001 0.000 0.275 389 R C 0.197 176.580 176.300 0.138 0.000 1.018 389 R CA -0.084 56.107 56.100 0.151 0.000 1.072 389 R CB 0.804 31.183 30.300 0.132 0.000 0.953 389 R HN 0.560 nan 8.270 nan 0.000 0.419 390 S N 1.922 117.674 115.700 0.088 0.000 2.411 390 S HA 0.173 4.643 4.470 -0.001 0.000 0.304 390 S C 0.059 174.708 174.600 0.080 0.000 1.098 390 S CA -0.286 57.948 58.200 0.057 0.000 1.068 390 S CB 0.388 63.605 63.200 0.028 0.000 1.032 390 S HN 0.604 nan 8.310 nan 0.000 0.511 391 T N 2.062 116.694 114.554 0.129 0.000 2.831 391 T HA 0.624 4.973 4.350 -0.001 0.000 0.287 391 T C 0.370 175.260 174.700 0.317 0.000 1.070 391 T CA -0.171 62.041 62.100 0.187 0.000 1.010 391 T CB 1.381 70.345 68.868 0.161 0.000 1.264 391 T HN 0.657 nan 8.240 nan 0.000 0.532 392 S N 0.104 115.975 115.700 0.285 0.000 2.819 392 S HA 0.326 4.795 4.470 -0.001 0.000 0.249 392 S C 0.185 174.830 174.600 0.074 0.000 1.030 392 S CA -0.486 57.910 58.200 0.326 0.000 1.052 392 S CB 0.045 63.342 63.200 0.161 0.000 1.017 392 S HN 0.664 nan 8.310 nan 0.000 0.576 393 Q N 1.348 121.137 119.800 -0.018 0.000 2.349 393 Q HA 0.366 4.705 4.340 -0.001 0.000 0.254 393 Q C 0.277 175.916 176.000 -0.602 0.000 0.980 393 Q CA -0.325 55.355 55.803 -0.204 0.000 0.924 393 Q CB 0.534 29.222 28.738 -0.084 0.000 1.209 393 Q HN 0.448 nan 8.270 nan 0.000 0.445 394 I N 1.270 121.386 120.570 -0.756 0.000 3.102 394 I HA -0.228 3.942 4.170 -0.001 0.000 0.278 394 I C 1.271 177.047 176.117 -0.568 0.000 1.316 394 I CA 0.970 61.653 61.300 -1.029 0.000 1.425 394 I CB -0.167 37.485 38.000 -0.581 0.000 1.073 394 I HN 0.346 nan 8.210 nan 0.000 0.503 395 S N -0.720 114.772 115.700 -0.347 0.000 2.539 395 S HA 0.174 4.643 4.470 -0.001 0.000 0.221 395 S C 1.260 175.845 174.600 -0.025 0.000 0.987 395 S CA -0.250 57.864 58.200 -0.142 0.000 0.929 395 S CB -0.023 63.114 63.200 -0.104 0.000 0.832 395 S HN 0.510 nan 8.310 nan 0.000 0.492 396 N N 0.510 119.205 118.700 -0.009 0.000 2.232 396 N HA 0.225 4.965 4.740 -0.001 0.000 0.240 396 N C -1.220 174.468 175.510 0.297 0.000 1.307 396 N CA -0.115 53.024 53.050 0.149 0.000 0.859 396 N CB 0.376 38.938 38.487 0.125 0.000 1.260 396 N HN 0.111 nan 8.380 nan 0.000 0.501 397 F N 3.251 123.218 119.950 0.029 0.000 2.590 397 F HA 0.191 4.718 4.527 -0.001 0.000 0.389 397 F C -1.397 174.341 175.800 -0.104 0.000 1.049 397 F CA -1.881 56.104 58.000 -0.024 0.000 1.199 397 F CB -0.406 38.575 39.000 -0.033 0.000 1.058 397 F HN 0.001 nan 8.300 nan 0.000 0.556 398 P HA -0.094 nan 4.420 nan 0.000 0.265 398 P C -0.395 176.560 177.300 -0.575 0.000 1.167 398 P CA 0.262 63.029 63.100 -0.555 0.000 0.760 398 P CB 0.362 31.843 31.700 -0.365 0.000 0.783 399 V N 4.020 123.350 119.914 -0.975 0.000 2.394 399 V HA 0.105 4.224 4.120 -0.001 0.000 0.282 399 V C 1.534 177.426 176.094 -0.337 0.000 1.031 399 V CA -0.173 61.840 62.300 -0.479 0.000 0.881 399 V CB 1.506 33.071 31.823 -0.429 0.000 0.982 399 V HN 0.491 nan 8.190 nan 0.000 0.451 400 V N 1.500 121.318 119.914 -0.161 0.000 3.565 400 V HA 0.715 4.835 4.120 -0.001 0.000 0.260 400 V C 0.706 176.748 176.094 -0.086 0.000 1.231 400 V CA 0.824 63.052 62.300 -0.119 0.000 1.100 400 V CB 0.079 31.837 31.823 -0.108 0.000 0.807 400 V HN 0.966 nan 8.190 nan 0.000 0.454 401 G N -0.822 107.944 108.800 -0.056 0.000 2.579 401 G HA2 0.706 4.665 3.960 -0.001 0.000 0.292 401 G HA3 0.706 4.665 3.960 -0.001 0.000 0.292 401 G C -1.523 173.491 174.900 0.188 0.000 1.484 401 G CA -0.123 44.949 45.100 -0.047 0.000 0.813 401 G HN 0.989 nan 8.290 nan 0.000 0.515 402 A N 0.811 123.863 122.820 0.386 0.000 2.411 402 A HA 0.819 5.139 4.320 -0.001 0.000 0.285 402 A C -0.395 177.506 177.584 0.528 0.000 1.129 402 A CA -0.431 51.902 52.037 0.493 0.000 0.736 402 A CB 1.552 20.808 19.000 0.427 0.000 1.186 402 A HN 0.658 nan 8.150 nan 0.000 0.445 403 E N 0.968 121.492 120.200 0.539 0.000 2.254 403 E HA 0.555 4.904 4.350 -0.001 0.000 0.261 403 E C -0.881 175.863 176.600 0.240 0.000 1.051 403 E CA -0.740 55.898 56.400 0.397 0.000 0.902 403 E CB 1.125 31.102 29.700 0.462 0.000 1.168 403 E HN 0.567 nan 8.360 nan 0.000 0.423 404 L N 2.921 124.246 121.223 0.169 0.000 2.305 404 L HA 0.265 4.604 4.340 -0.001 0.000 0.281 404 L C -0.895 176.040 176.870 0.107 0.000 1.085 404 L CA -0.264 54.645 54.840 0.115 0.000 0.813 404 L CB 0.926 43.037 42.059 0.087 0.000 1.157 404 L HN 0.517 nan 8.230 nan 0.000 0.436 405 L N 8.553 129.820 121.223 0.074 0.000 2.660 405 L HA 0.216 4.555 4.340 -0.001 0.000 0.272 405 L C -1.892 175.025 176.870 0.079 0.000 1.194 405 L CA -0.314 54.566 54.840 0.067 0.000 0.945 405 L CB -0.046 42.032 42.059 0.032 0.000 1.212 405 L HN 0.536 nan 8.230 nan 0.000 0.490 406 P HA 0.123 nan 4.420 nan 0.000 0.244 406 P C -1.449 175.926 177.300 0.125 0.000 1.769 406 P CA 0.067 63.239 63.100 0.119 0.000 1.102 406 P CB -0.168 31.630 31.700 0.163 0.000 1.937 407 V N 1.327 121.310 119.914 0.115 0.000 2.711 407 V HA 0.566 4.686 4.120 -0.001 0.000 0.304 407 V C -0.470 175.735 176.094 0.185 0.000 1.097 407 V CA -0.808 61.578 62.300 0.142 0.000 0.906 407 V CB 2.060 33.927 31.823 0.073 0.000 1.015 407 V HN 0.552 nan 8.190 nan 0.000 0.427 408 H N 1.958 121.044 119.070 0.026 0.000 2.864 408 H HA 0.773 5.328 4.556 -0.001 0.000 0.354 408 H C -0.395 174.932 175.328 -0.001 0.000 1.208 408 H CA -0.432 55.619 56.048 0.005 0.000 1.191 408 H CB 1.820 31.581 29.762 -0.002 0.000 1.889 408 H HN 0.888 nan 8.280 nan 0.000 0.574 409 S N 1.244 116.762 115.700 -0.303 0.000 2.465 409 S HA 0.329 4.799 4.470 -0.001 0.000 0.279 409 S C -0.277 173.970 174.600 -0.589 0.000 1.201 409 S CA -0.757 57.231 58.200 -0.354 0.000 1.053 409 S CB 0.254 63.351 63.200 -0.172 0.000 0.953 409 S HN 0.526 nan 8.310 nan 0.000 0.488 410 K N 3.352 123.424 120.400 -0.547 0.000 2.316 410 K HA 0.393 4.713 4.320 -0.001 0.000 0.267 410 K C -0.254 176.051 176.600 -0.492 0.000 1.025 410 K CA -0.349 55.637 56.287 -0.501 0.000 0.896 410 K CB 1.207 33.441 32.500 -0.444 0.000 1.124 410 K HN 0.782 nan 8.250 nan 0.000 0.451 411 S N 2.893 118.324 115.700 -0.448 0.000 2.586 411 S HA 0.666 5.135 4.470 -0.001 0.000 0.274 411 S C -0.325 173.976 174.600 -0.499 0.000 1.281 411 S CA -0.580 57.435 58.200 -0.308 0.000 1.035 411 S CB 0.457 63.563 63.200 -0.156 0.000 0.962 411 S HN 0.333 nan 8.310 nan 0.000 0.512 412 F N -0.121 119.827 119.950 -0.005 0.000 2.664 412 F HA 0.545 5.072 4.527 -0.001 0.000 0.329 412 F C -0.519 175.336 175.800 0.091 0.000 1.090 412 F CA -1.216 56.806 58.000 0.036 0.000 0.978 412 F CB 1.275 40.278 39.000 0.004 0.000 1.378 412 F HN 0.637 nan 8.300 nan 0.000 0.495 413 Y N 1.006 121.420 120.300 0.189 0.000 2.446 413 Y HA 0.513 5.062 4.550 -0.001 0.000 0.338 413 Y C -0.781 175.149 175.900 0.050 0.000 1.055 413 Y CA -0.723 57.427 58.100 0.083 0.000 1.101 413 Y CB 1.765 40.252 38.460 0.045 0.000 1.221 413 Y HN 0.623 nan 8.280 nan 0.000 0.460 414 N N 2.891 121.610 118.700 0.031 0.000 2.697 414 N HA 0.117 4.856 4.740 -0.001 0.000 0.271 414 N C -1.138 174.299 175.510 -0.122 0.000 1.149 414 N CA -0.271 52.784 53.050 0.009 0.000 0.939 414 N CB 0.953 39.408 38.487 -0.053 0.000 1.534 414 N HN 0.600 nan 8.380 nan 0.000 0.556 415 D N 1.570 121.962 120.400 -0.012 0.000 2.349 415 D HA -0.011 4.628 4.640 -0.001 0.000 0.215 415 D C 0.754 176.900 176.300 -0.255 0.000 1.016 415 D CA 0.591 54.528 54.000 -0.105 0.000 0.870 415 D CB 0.414 41.222 40.800 0.014 0.000 0.917 415 D HN 0.665 nan 8.370 nan 0.000 0.524 416 Q N -0.380 119.299 119.800 -0.202 0.000 2.491 416 Q HA 0.055 4.394 4.340 -0.001 0.000 0.214 416 Q C 1.487 177.385 176.000 -0.171 0.000 0.970 416 Q CA 0.154 55.820 55.803 -0.228 0.000 0.960 416 Q CB 0.124 28.843 28.738 -0.033 0.000 0.996 416 Q HN 0.185 nan 8.270 nan 0.000 0.524 417 A N -0.776 121.931 122.820 -0.188 0.000 2.015 417 A HA -0.091 4.228 4.320 -0.001 0.000 0.219 417 A C 1.951 179.448 177.584 -0.145 0.000 1.163 417 A CA 0.914 52.861 52.037 -0.149 0.000 0.646 417 A CB -0.125 18.772 19.000 -0.171 0.000 0.806 417 A HN 0.308 nan 8.150 nan 0.000 0.448 418 V N -1.382 118.383 119.914 -0.249 0.000 2.358 418 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 418 V C 1.710 177.751 176.094 -0.088 0.000 1.047 418 V CA 1.387 63.553 62.300 -0.224 0.000 1.035 418 V CB -1.039 30.578 31.823 -0.342 0.000 0.658 418 V HN 0.744 nan 8.190 nan 0.000 0.452 419 Y N 0.586 120.892 120.300 0.009 0.000 2.596 419 Y HA 0.106 4.656 4.550 -0.001 0.000 0.316 419 Y C 2.329 178.239 175.900 0.016 0.000 1.156 419 Y CA -0.028 58.082 58.100 0.017 0.000 1.300 419 Y CB -0.324 38.146 38.460 0.016 0.000 1.130 419 Y HN 0.328 nan 8.280 nan 0.000 0.518 420 S N -0.490 115.250 115.700 0.067 0.000 2.399 420 S HA -0.277 4.192 4.470 -0.001 0.000 0.231 420 S C 1.878 176.528 174.600 0.083 0.000 1.022 420 S CA 1.094 59.323 58.200 0.048 0.000 0.983 420 S CB -0.188 63.013 63.200 0.001 0.000 0.803 420 S HN 0.612 nan 8.310 nan 0.000 0.480 421 Q N 1.128 120.989 119.800 0.101 0.000 2.061 421 Q HA -0.047 4.292 4.340 -0.001 0.000 0.204 421 Q C 1.826 177.903 176.000 0.129 0.000 0.984 421 Q CA 1.541 57.412 55.803 0.113 0.000 0.846 421 Q CB -0.303 28.502 28.738 0.112 0.000 0.902 421 Q HN 0.686 nan 8.270 nan 0.000 0.421 422 L N 0.657 121.974 121.223 0.155 0.000 2.650 422 L HA 0.001 4.340 4.340 -0.001 0.000 0.235 422 L C 1.889 178.843 176.870 0.140 0.000 1.149 422 L CA -0.161 54.766 54.840 0.145 0.000 0.887 422 L CB -0.208 41.926 42.059 0.126 0.000 1.021 422 L HN 0.255 nan 8.230 nan 0.000 0.441 423 I N -0.199 120.445 120.570 0.124 0.000 2.188 423 I HA -0.180 3.990 4.170 -0.001 0.000 0.237 423 I C 2.588 178.772 176.117 0.112 0.000 1.073 423 I CA 0.847 62.209 61.300 0.103 0.000 1.359 423 I CB -0.175 37.871 38.000 0.076 0.000 1.083 423 I HN 0.298 nan 8.210 nan 0.000 0.412 424 R N 0.961 121.527 120.500 0.109 0.000 2.096 424 R HA -0.180 4.160 4.340 -0.001 0.000 0.235 424 R C 2.004 178.334 176.300 0.050 0.000 1.127 424 R CA 1.290 57.443 56.100 0.089 0.000 0.968 424 R CB -1.006 29.366 30.300 0.120 0.000 0.861 424 R HN 0.563 nan 8.270 nan 0.000 0.440 425 Q N -0.754 119.099 119.800 0.088 0.000 2.170 425 Q HA -0.063 4.276 4.340 -0.001 0.000 0.203 425 Q C 1.289 177.326 176.000 0.061 0.000 0.976 425 Q CA 1.251 57.094 55.803 0.066 0.000 0.858 425 Q CB 0.024 28.823 28.738 0.101 0.000 0.907 425 Q HN 0.309 nan 8.270 nan 0.000 0.433 426 F N -0.960 118.989 119.950 -0.002 0.000 2.682 426 F HA 0.080 4.606 4.527 -0.001 0.000 0.308 426 F C 1.868 177.662 175.800 -0.010 0.000 1.093 426 F CA -0.143 57.852 58.000 -0.008 0.000 1.244 426 F CB 0.757 39.755 39.000 -0.002 0.000 1.052 426 F HN -0.056 nan 8.300 nan 0.000 0.573 427 T N -1.128 113.527 114.554 0.169 0.000 2.614 427 T HA -0.164 4.185 4.350 -0.001 0.000 0.263 427 T C 1.635 176.369 174.700 0.057 0.000 1.055 427 T CA 1.999 64.161 62.100 0.103 0.000 1.162 427 T CB -0.177 68.737 68.868 0.076 0.000 0.863 427 T HN 0.147 nan 8.240 nan 0.000 0.414 428 S N -1.728 113.967 115.700 -0.008 0.000 2.583 428 S HA 0.226 4.695 4.470 -0.001 0.000 0.264 428 S C 0.153 174.670 174.600 -0.139 0.000 1.008 428 S CA -0.263 57.903 58.200 -0.057 0.000 1.435 428 S CB -0.050 63.118 63.200 -0.052 0.000 1.236 428 S HN 0.300 nan 8.310 nan 0.000 0.669 429 L N 2.217 123.324 121.223 -0.192 0.000 3.976 429 L HA -0.223 4.117 4.340 -0.001 0.000 0.418 429 L C 1.215 177.712 176.870 -0.622 0.000 1.177 429 L CA 1.737 56.353 54.840 -0.372 0.000 0.968 429 L CB -1.984 39.926 42.059 -0.249 0.000 1.933 429 L HN 0.606 nan 8.230 nan 0.000 0.976 430 T N -4.972 109.321 114.554 -0.434 0.000 2.937 430 T HA 0.016 4.365 4.350 -0.001 0.000 0.260 430 T C 1.000 175.568 174.700 -0.221 0.000 1.051 430 T CA 0.650 62.577 62.100 -0.289 0.000 1.141 430 T CB -0.306 68.459 68.868 -0.171 0.000 0.879 430 T HN 0.617 nan 8.240 nan 0.000 0.459 431 H N 0.150 119.190 119.070 -0.051 0.000 2.741 431 H HA -0.114 4.441 4.556 -0.001 0.000 0.305 431 H C 1.129 176.391 175.328 -0.110 0.000 1.169 431 H CA 0.464 56.480 56.048 -0.052 0.000 1.144 431 H CB -2.396 27.333 29.762 -0.055 0.000 1.397 431 H HN 0.344 nan 8.280 nan 0.000 0.409 432 V N -0.657 119.197 119.914 -0.100 0.000 2.427 432 V HA -0.176 3.944 4.120 -0.001 0.000 0.248 432 V C 1.809 177.752 176.094 -0.253 0.000 1.051 432 V CA 2.008 64.153 62.300 -0.259 0.000 1.048 432 V CB -0.421 31.131 31.823 -0.453 0.000 0.666 432 V HN 0.308 nan 8.190 nan 0.000 0.456 433 F N 0.972 120.924 119.950 0.004 0.000 2.873 433 F HA 0.346 4.872 4.527 -0.001 0.000 0.289 433 F C 0.880 176.676 175.800 -0.006 0.000 1.206 433 F CA -0.000 58.004 58.000 0.007 0.000 1.401 433 F CB -0.137 38.878 39.000 0.024 0.000 0.996 433 F HN 0.196 nan 8.300 nan 0.000 0.511 434 N N 0.378 119.112 118.700 0.056 0.000 2.898 434 N HA 0.004 4.744 4.740 -0.001 0.000 0.203 434 N C 0.730 176.116 175.510 -0.207 0.000 1.276 434 N CA -0.015 53.029 53.050 -0.009 0.000 1.743 434 N CB 0.029 38.579 38.487 0.106 0.000 1.505 434 N HN -0.079 nan 8.380 nan 0.000 0.636 435 R N -0.242 119.932 120.500 -0.543 0.000 2.280 435 R HA 0.170 4.510 4.340 -0.001 0.000 0.207 435 R C -0.231 175.526 176.300 -0.905 0.000 1.043 435 R CA 0.835 56.434 56.100 -0.836 0.000 1.006 435 R CB -0.082 29.598 30.300 -1.035 0.000 0.885 435 R HN 0.315 nan 8.270 nan 0.000 0.467 436 F N 0.270 120.228 119.950 0.013 0.000 2.597 436 F HA 0.309 4.835 4.527 -0.001 0.000 0.336 436 F C -1.564 174.237 175.800 0.003 0.000 1.432 436 F CA -1.951 56.052 58.000 0.006 0.000 1.120 436 F CB 1.147 40.152 39.000 0.009 0.000 1.253 436 F HN -0.156 nan 8.300 nan 0.000 0.546 437 P HA -0.187 nan 4.420 nan 0.000 0.220 437 P C 1.078 178.409 177.300 0.051 0.000 1.148 437 P CA 1.513 64.623 63.100 0.017 0.000 0.803 437 P CB 0.290 31.942 31.700 -0.080 0.000 0.782 438 E N -0.602 119.638 120.200 0.068 0.000 2.076 438 E HA -0.075 4.274 4.350 -0.001 0.000 0.190 438 E C 0.941 177.615 176.600 0.123 0.000 0.979 438 E CA 0.336 56.783 56.400 0.078 0.000 0.807 438 E CB -1.208 28.533 29.700 0.069 0.000 0.761 438 E HN 0.157 nan 8.360 nan 0.000 0.454 439 N N 1.894 120.696 118.700 0.169 0.000 2.475 439 N HA -0.054 4.685 4.740 -0.001 0.000 0.267 439 N C 0.323 175.923 175.510 0.149 0.000 1.169 439 N CA 0.132 53.307 53.050 0.208 0.000 0.947 439 N CB 0.987 39.589 38.487 0.193 0.000 1.061 439 N HN 0.061 nan 8.380 nan 0.000 0.466 440 Q N 3.111 123.009 119.800 0.164 0.000 2.329 440 Q HA 0.100 4.439 4.340 -0.001 0.000 0.208 440 Q C 0.505 176.522 176.000 0.028 0.000 0.934 440 Q CA 0.143 56.003 55.803 0.095 0.000 0.951 440 Q CB 0.268 29.072 28.738 0.110 0.000 1.017 440 Q HN 0.662 nan 8.270 nan 0.000 0.490 441 I N -1.592 118.938 120.570 -0.067 0.000 3.534 441 I HA -0.092 4.077 4.170 -0.001 0.000 0.251 441 I C 1.167 177.219 176.117 -0.108 0.000 1.136 441 I CA 0.240 61.462 61.300 -0.130 0.000 1.475 441 I CB 0.079 37.848 38.000 -0.384 0.000 1.526 441 I HN 0.017 nan 8.210 nan 0.000 0.454 442 L N 1.480 122.623 121.223 -0.134 0.000 2.610 442 L HA 0.214 4.554 4.340 -0.001 0.000 0.232 442 L C 1.289 178.293 176.870 0.224 0.000 1.149 442 L CA 0.239 55.044 54.840 -0.059 0.000 0.872 442 L CB -2.325 39.541 42.059 -0.322 0.000 0.992 442 L HN 0.157 nan 8.230 nan 0.000 0.447 443 A N 1.263 124.175 122.820 0.153 0.000 2.504 443 A HA 0.051 4.370 4.320 -0.001 0.000 0.242 443 A C 0.762 178.428 177.584 0.137 0.000 1.100 443 A CA -0.283 51.846 52.037 0.153 0.000 0.786 443 A CB -0.052 19.001 19.000 0.088 0.000 1.050 443 A HN 0.545 nan 8.150 nan 0.000 0.512 444 R N 0.884 121.448 120.500 0.108 0.000 2.488 444 R HA 0.202 4.541 4.340 -0.001 0.000 0.317 444 R C -2.567 173.777 176.300 0.073 0.000 0.941 444 R CA -0.875 55.282 56.100 0.094 0.000 1.076 444 R CB -0.785 29.566 30.300 0.086 0.000 0.917 444 R HN 0.427 nan 8.270 nan 0.000 0.407 445 P HA 0.127 nan 4.420 nan 0.000 0.271 445 P C -2.295 175.020 177.300 0.026 0.000 1.218 445 P CA -1.424 61.710 63.100 0.056 0.000 0.780 445 P CB 0.207 31.942 31.700 0.058 0.000 0.901 446 P HA 0.191 nan 4.420 nan 0.000 0.272 446 P C -0.652 176.626 177.300 -0.038 0.000 1.240 446 P CA -0.229 62.866 63.100 -0.008 0.000 0.791 446 P CB 0.477 32.173 31.700 -0.007 0.000 0.978 447 A N 1.952 124.733 122.820 -0.064 0.000 2.295 447 A HA 0.665 4.985 4.320 -0.001 0.000 0.318 447 A C -2.206 175.291 177.584 -0.144 0.000 1.134 447 A CA -1.653 50.325 52.037 -0.099 0.000 0.827 447 A CB -0.373 18.569 19.000 -0.097 0.000 1.136 447 A HN 0.420 nan 8.150 nan 0.000 0.493 448 P HA 0.189 nan 4.420 nan 0.000 0.276 448 P C 0.837 177.980 177.300 -0.262 0.000 1.252 448 P CA -0.001 62.940 63.100 -0.265 0.000 0.802 448 P CB 0.730 32.252 31.700 -0.297 0.000 1.035 449 T N -1.518 112.834 114.554 -0.336 0.000 2.867 449 T HA -0.039 4.310 4.350 -0.001 0.000 0.268 449 T C 1.050 175.425 174.700 -0.541 0.000 1.057 449 T CA 0.786 62.587 62.100 -0.498 0.000 1.136 449 T CB -0.843 67.678 68.868 -0.579 0.000 0.874 449 T HN 0.495 nan 8.240 nan 0.000 0.466 450 I N 0.037 120.450 120.570 -0.262 0.000 2.390 450 I HA 0.576 4.746 4.170 -0.001 0.000 0.283 450 I C -0.631 175.490 176.117 0.006 0.000 1.016 450 I CA -0.812 60.440 61.300 -0.080 0.000 1.151 450 I CB 1.788 39.806 38.000 0.029 0.000 1.293 450 I HN -0.268 nan 8.210 nan 0.000 0.458 451 T N 4.763 119.336 114.554 0.031 0.000 2.799 451 T HA 0.524 4.873 4.350 -0.001 0.000 0.286 451 T C 0.216 174.981 174.700 0.109 0.000 0.973 451 T CA -0.262 61.862 62.100 0.041 0.000 1.035 451 T CB 0.936 69.798 68.868 -0.010 0.000 0.932 451 T HN 0.811 nan 8.240 nan 0.000 0.469 452 T N 0.936 115.511 114.554 0.035 0.000 2.859 452 T HA 0.745 5.094 4.350 -0.001 0.000 0.281 452 T C -0.514 174.174 174.700 -0.019 0.000 1.005 452 T CA -0.759 61.341 62.100 0.000 0.000 1.025 452 T CB 1.314 70.150 68.868 -0.054 0.000 0.977 452 T HN 0.281 nan 8.240 nan 0.000 0.458 453 V N 2.873 122.775 119.914 -0.021 0.000 2.531 453 V HA 0.419 4.538 4.120 -0.001 0.000 0.301 453 V C 0.246 176.296 176.094 -0.072 0.000 1.034 453 V CA -1.086 61.163 62.300 -0.085 0.000 0.865 453 V CB 2.235 34.016 31.823 -0.070 0.000 0.995 453 V HN 1.160 nan 8.190 nan 0.000 0.424 454 S N 3.359 119.053 115.700 -0.010 0.000 2.519 454 S HA 0.187 4.657 4.470 -0.001 0.000 0.320 454 S C -0.124 174.573 174.600 0.161 0.000 1.179 454 S CA -0.223 58.023 58.200 0.077 0.000 1.173 454 S CB -0.055 63.236 63.200 0.151 0.000 1.224 454 S HN 0.776 nan 8.310 nan 0.000 0.542 455 E N 3.287 123.532 120.200 0.075 0.000 2.146 455 E HA 0.125 4.474 4.350 -0.001 0.000 0.282 455 E C -0.362 176.369 176.600 0.219 0.000 0.989 455 E CA -0.573 55.923 56.400 0.159 0.000 0.799 455 E CB 0.533 30.308 29.700 0.125 0.000 1.088 455 E HN 0.599 nan 8.360 nan 0.000 0.397 456 N N 2.328 121.148 118.700 0.200 0.000 2.492 456 N HA 0.121 4.860 4.740 -0.001 0.000 0.260 456 N C -0.894 174.783 175.510 0.278 0.000 1.215 456 N CA 0.199 53.374 53.050 0.208 0.000 0.923 456 N CB 1.620 40.186 38.487 0.132 0.000 1.092 456 N HN 0.188 nan 8.380 nan 0.000 0.448 457 V N 3.551 123.620 119.914 0.258 0.000 2.971 457 V HA 0.327 4.446 4.120 -0.001 0.000 0.309 457 V C -2.369 173.751 176.094 0.044 0.000 1.130 457 V CA -1.913 60.457 62.300 0.117 0.000 0.964 457 V CB 2.641 34.471 31.823 0.012 0.000 1.029 457 V HN 0.499 nan 8.190 nan 0.000 0.427 458 P HA 0.292 nan 4.420 nan 0.000 0.267 458 P C -1.111 176.163 177.300 -0.044 0.000 1.209 458 P CA 0.297 63.269 63.100 -0.213 0.000 0.763 458 P CB 0.669 32.190 31.700 -0.298 0.000 0.816 459 A N 4.280 127.127 122.820 0.045 0.000 2.288 459 A HA 0.617 4.937 4.320 -0.001 0.000 0.320 459 A C -0.839 176.785 177.584 0.066 0.000 1.217 459 A CA -0.379 51.695 52.037 0.061 0.000 0.840 459 A CB 0.081 19.151 19.000 0.117 0.000 1.179 459 A HN 0.447 nan 8.150 nan 0.000 0.504 460 L N 1.563 122.797 121.223 0.019 0.000 2.481 460 L HA 0.580 4.919 4.340 -0.001 0.000 0.255 460 L C -0.174 176.672 176.870 -0.040 0.000 1.192 460 L CA -0.795 54.044 54.840 -0.002 0.000 0.924 460 L CB -0.134 41.915 42.059 -0.017 0.000 1.179 460 L HN 0.481 nan 8.230 nan 0.000 0.491 461 T N -2.652 111.858 114.554 -0.074 0.000 2.876 461 T HA 0.581 4.931 4.350 -0.001 0.000 0.289 461 T C -0.663 173.877 174.700 -0.267 0.000 1.014 461 T CA -0.511 61.492 62.100 -0.162 0.000 0.986 461 T CB 2.426 71.186 68.868 -0.181 0.000 1.021 461 T HN 0.333 nan 8.240 nan 0.000 0.458 462 D N -0.053 120.217 120.400 -0.216 0.000 2.336 462 D HA 0.187 4.826 4.640 -0.001 0.000 0.249 462 D C 0.543 176.704 176.300 -0.231 0.000 1.213 462 D CA -0.126 53.770 54.000 -0.174 0.000 0.870 462 D CB 0.500 41.245 40.800 -0.091 0.000 1.076 462 D HN 0.678 nan 8.370 nan 0.000 0.483 463 H N 2.503 121.524 119.070 -0.081 0.000 2.551 463 H HA 0.312 4.868 4.556 -0.001 0.000 0.266 463 H C 1.381 176.686 175.328 -0.039 0.000 0.977 463 H CA 0.738 56.750 56.048 -0.061 0.000 1.163 463 H CB 0.411 30.103 29.762 -0.117 0.000 1.381 463 H HN 0.675 nan 8.280 nan 0.000 0.581 464 G N -0.209 108.612 108.800 0.035 0.000 2.548 464 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.208 464 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.208 464 G C -0.540 174.372 174.900 0.020 0.000 1.308 464 G CA -0.402 44.711 45.100 0.022 0.000 0.924 464 G HN 0.208 nan 8.290 nan 0.000 0.540 465 T N 1.433 115.998 114.554 0.019 0.000 2.756 465 T HA 0.629 4.978 4.350 -0.001 0.000 0.290 465 T C 0.331 175.044 174.700 0.023 0.000 0.985 465 T CA -0.259 61.852 62.100 0.020 0.000 0.955 465 T CB 0.837 69.718 68.868 0.021 0.000 0.930 465 T HN 0.675 nan 8.240 nan 0.000 0.451 466 L N 4.198 125.433 121.223 0.020 0.000 2.330 466 L HA 0.625 4.965 4.340 -0.001 0.000 0.271 466 L C -2.310 174.581 176.870 0.035 0.000 1.013 466 L CA -2.950 51.900 54.840 0.016 0.000 0.816 466 L CB 1.006 43.061 42.059 -0.006 0.000 1.287 466 L HN 0.317 nan 8.230 nan 0.000 0.435 467 P HA 0.176 nan 4.420 nan 0.000 0.271 467 P C -1.112 176.233 177.300 0.075 0.000 1.218 467 P CA -0.268 62.876 63.100 0.074 0.000 0.780 467 P CB 1.102 32.837 31.700 0.058 0.000 0.901 468 L N 2.326 123.625 121.223 0.128 0.000 2.385 468 L HA 0.461 4.801 4.340 -0.001 0.000 0.273 468 L C 0.144 177.079 176.870 0.109 0.000 0.990 468 L CA -1.121 53.775 54.840 0.094 0.000 0.821 468 L CB 1.443 43.566 42.059 0.107 0.000 1.279 468 L HN 0.369 nan 8.230 nan 0.000 0.412 469 R N 2.511 123.037 120.500 0.043 0.000 2.543 469 R HA 0.161 4.501 4.340 -0.001 0.000 0.277 469 R C -0.285 176.009 176.300 -0.010 0.000 1.074 469 R CA -0.039 56.081 56.100 0.034 0.000 1.076 469 R CB 0.617 30.919 30.300 0.004 0.000 0.993 469 R HN 0.749 nan 8.270 nan 0.000 0.459 470 N N 0.699 119.396 118.700 -0.005 0.000 2.314 470 N HA -0.005 4.734 4.740 -0.001 0.000 0.200 470 N C -1.062 174.398 175.510 -0.083 0.000 1.135 470 N CA 0.011 53.026 53.050 -0.059 0.000 0.835 470 N CB 0.857 39.353 38.487 0.015 0.000 0.989 470 N HN 0.526 nan 8.380 nan 0.000 0.478 471 S N 0.183 115.845 115.700 -0.063 0.000 2.620 471 S HA 0.446 4.916 4.470 -0.001 0.000 0.244 471 S C -0.626 173.940 174.600 -0.057 0.000 1.192 471 S CA -0.939 57.227 58.200 -0.058 0.000 1.148 471 S CB -0.111 63.067 63.200 -0.037 0.000 1.106 471 S HN 0.156 nan 8.310 nan 0.000 0.474 472 I N 1.928 122.456 120.570 -0.069 0.000 2.328 472 I HA 0.571 4.741 4.170 -0.001 0.000 0.287 472 I C 0.981 177.067 176.117 -0.050 0.000 1.012 472 I CA -0.901 60.359 61.300 -0.067 0.000 1.195 472 I CB 0.800 38.747 38.000 -0.088 0.000 1.350 472 I HN 0.740 nan 8.210 nan 0.000 0.464 473 G N 3.603 112.377 108.800 -0.044 0.000 2.484 473 G HA2 0.218 4.178 3.960 -0.001 0.000 0.235 473 G HA3 0.218 4.178 3.960 -0.001 0.000 0.235 473 G C 0.959 175.840 174.900 -0.030 0.000 1.282 473 G CA -0.307 44.773 45.100 -0.033 0.000 0.857 473 G HN 0.943 nan 8.290 nan 0.000 0.571 474 G N -0.653 108.135 108.800 -0.020 0.000 3.234 474 G HA2 0.315 4.274 3.960 -0.001 0.000 0.221 474 G HA3 0.315 4.274 3.960 -0.001 0.000 0.221 474 G C 0.351 175.249 174.900 -0.004 0.000 1.229 474 G CA 0.708 45.799 45.100 -0.014 0.000 0.909 474 G HN 1.357 nan 8.290 nan 0.000 0.510 475 V N -2.931 116.977 119.914 -0.011 0.000 2.666 475 V HA 0.348 4.468 4.120 -0.001 0.000 0.261 475 V C -0.718 175.364 176.094 -0.021 0.000 0.892 475 V CA -1.284 61.014 62.300 -0.003 0.000 0.937 475 V CB 0.412 32.237 31.823 0.003 0.000 1.063 475 V HN -0.034 nan 8.190 nan 0.000 0.494 476 Q N 2.041 121.821 119.800 -0.033 0.000 2.340 476 Q HA 0.498 4.838 4.340 -0.001 0.000 0.249 476 Q C -0.182 175.765 176.000 -0.089 0.000 0.957 476 Q CA 0.031 55.795 55.803 -0.065 0.000 0.882 476 Q CB 2.137 30.832 28.738 -0.072 0.000 1.235 476 Q HN 0.773 nan 8.270 nan 0.000 0.439 477 R N 0.846 121.282 120.500 -0.108 0.000 2.338 477 R HA 0.503 4.842 4.340 -0.001 0.000 0.317 477 R C -1.193 175.002 176.300 -0.175 0.000 0.968 477 R CA -0.400 55.630 56.100 -0.116 0.000 0.849 477 R CB 0.904 31.195 30.300 -0.015 0.000 1.128 477 R HN 0.322 nan 8.270 nan 0.000 0.448 478 V N 3.408 123.125 119.914 -0.328 0.000 2.459 478 V HA 0.501 4.621 4.120 -0.001 0.000 0.295 478 V C -0.459 175.510 176.094 -0.208 0.000 1.029 478 V CA -0.610 61.484 62.300 -0.343 0.000 0.874 478 V CB 1.908 33.278 31.823 -0.756 0.000 0.985 478 V HN 0.840 nan 8.190 nan 0.000 0.438 479 T N 5.562 120.076 114.554 -0.066 0.000 3.031 479 T HA 0.482 4.831 4.350 -0.001 0.000 0.305 479 T C -0.527 174.107 174.700 -0.109 0.000 0.985 479 T CA -0.287 61.804 62.100 -0.015 0.000 1.008 479 T CB 1.003 69.948 68.868 0.128 0.000 1.005 479 T HN 0.414 nan 8.240 nan 0.000 0.444 480 I N 3.986 124.442 120.570 -0.190 0.000 2.282 480 I HA 0.248 4.417 4.170 -0.001 0.000 0.290 480 I C 1.285 177.307 176.117 -0.158 0.000 1.090 480 I CA -0.515 60.595 61.300 -0.317 0.000 1.231 480 I CB -0.176 37.599 38.000 -0.375 0.000 1.434 480 I HN 0.663 nan 8.210 nan 0.000 0.487 481 T N 2.923 117.418 114.554 -0.099 0.000 2.847 481 T HA 0.319 4.668 4.350 -0.001 0.000 0.279 481 T C 0.061 174.682 174.700 -0.131 0.000 0.984 481 T CA -0.585 61.479 62.100 -0.061 0.000 0.988 481 T CB 2.150 71.043 68.868 0.043 0.000 1.040 481 T HN 0.644 nan 8.240 nan 0.000 0.528 482 D N 0.246 120.576 120.400 -0.115 0.000 2.567 482 D HA 0.354 4.993 4.640 -0.001 0.000 0.275 482 D C 1.330 177.448 176.300 -0.303 0.000 1.195 482 D CA -0.429 53.482 54.000 -0.149 0.000 1.087 482 D CB 1.117 41.976 40.800 0.099 0.000 1.165 482 D HN 0.661 nan 8.370 nan 0.000 0.609 483 A N -0.641 122.036 122.820 -0.239 0.000 2.216 483 A HA -0.076 4.243 4.320 -0.001 0.000 0.214 483 A C 1.753 179.354 177.584 0.028 0.000 1.160 483 A CA 0.716 52.646 52.037 -0.178 0.000 0.725 483 A CB -0.551 18.401 19.000 -0.081 0.000 0.784 483 A HN 0.479 nan 8.150 nan 0.000 0.472 484 R N -1.280 119.255 120.500 0.059 0.000 2.662 484 R HA 0.240 4.579 4.340 -0.001 0.000 0.396 484 R C -0.356 175.998 176.300 0.090 0.000 1.096 484 R CA -0.407 55.757 56.100 0.107 0.000 1.081 484 R CB 0.132 30.509 30.300 0.128 0.000 1.382 484 R HN 0.414 nan 8.270 nan 0.000 0.580 485 R N 1.410 121.966 120.500 0.094 0.000 3.184 485 R HA -0.206 4.134 4.340 -0.001 0.000 0.242 485 R C -0.625 175.667 176.300 -0.013 0.000 0.907 485 R CA 0.884 57.034 56.100 0.084 0.000 0.618 485 R CB -0.760 29.640 30.300 0.168 0.000 1.016 485 R HN 0.109 nan 8.270 nan 0.000 0.469 486 R N -0.299 120.159 120.500 -0.070 0.000 2.803 486 R HA 0.288 4.627 4.340 -0.001 0.000 0.276 486 R C 0.322 176.472 176.300 -0.249 0.000 0.978 486 R CA -0.476 55.502 56.100 -0.203 0.000 0.939 486 R CB 1.483 31.575 30.300 -0.347 0.000 1.179 486 R HN 0.223 nan 8.270 nan 0.000 0.472 487 T N -1.958 112.428 114.554 -0.279 0.000 2.930 487 T HA 0.056 4.406 4.350 -0.001 0.000 0.306 487 T C 0.549 175.083 174.700 -0.277 0.000 1.045 487 T CA -0.558 61.408 62.100 -0.223 0.000 1.134 487 T CB 0.568 69.320 68.868 -0.193 0.000 0.961 487 T HN 0.586 nan 8.240 nan 0.000 0.545 488 C N 6.113 125.333 119.300 -0.134 0.000 2.246 488 C HA 0.555 5.015 4.460 -0.001 0.000 0.329 488 C C -2.101 172.849 174.990 -0.067 0.000 1.221 488 C CA -1.765 57.236 59.018 -0.028 0.000 1.697 488 C CB -0.212 27.570 27.740 0.070 0.000 2.312 488 C HN 0.769 nan 8.230 nan 0.000 0.509 489 P HA 0.229 nan 4.420 nan 0.000 0.236 489 P C -0.521 176.517 177.300 -0.438 0.000 1.749 489 P CA 0.405 63.325 63.100 -0.300 0.000 0.994 489 P CB -0.386 31.087 31.700 -0.377 0.000 1.599 490 Y N -1.856 118.417 120.300 -0.045 0.000 2.500 490 Y HA 0.156 4.705 4.550 -0.001 0.000 0.246 490 Y C 0.746 176.630 175.900 -0.027 0.000 1.146 490 Y CA -0.266 57.805 58.100 -0.049 0.000 1.230 490 Y CB 1.028 39.479 38.460 -0.015 0.000 1.214 490 Y HN -0.306 nan 8.280 nan 0.000 0.526 491 V N 1.648 121.624 119.914 0.103 0.000 2.356 491 V HA -0.058 4.061 4.120 -0.001 0.000 0.258 491 V C 0.423 176.554 176.094 0.063 0.000 1.065 491 V CA 0.398 62.753 62.300 0.092 0.000 0.935 491 V CB -0.280 31.587 31.823 0.073 0.000 1.061 491 V HN 0.422 nan 8.190 nan 0.000 0.484 492 Y N 3.201 123.436 120.300 -0.108 0.000 2.314 492 Y HA 0.119 4.668 4.550 -0.001 0.000 0.294 492 Y C 1.535 176.995 175.900 -0.732 0.000 1.119 492 Y CA 0.751 58.671 58.100 -0.300 0.000 1.179 492 Y CB 0.623 38.965 38.460 -0.197 0.000 1.025 492 Y HN 0.428 nan 8.280 nan 0.000 0.541 493 K N 0.646 120.964 120.400 -0.136 0.000 2.579 493 K HA 0.622 4.941 4.320 -0.001 0.000 0.250 493 K C -1.541 175.116 176.600 0.096 0.000 0.952 493 K CA -0.440 55.777 56.287 -0.118 0.000 0.857 493 K CB 1.195 33.698 32.500 0.004 0.000 1.123 493 K HN 0.017 nan 8.250 nan 0.000 0.433 494 A N 3.903 126.822 122.820 0.166 0.000 2.355 494 A HA 0.892 5.211 4.320 -0.001 0.000 0.324 494 A C -1.647 176.228 177.584 0.486 0.000 1.117 494 A CA -0.635 51.655 52.037 0.422 0.000 0.785 494 A CB 0.954 20.259 19.000 0.508 0.000 1.254 494 A HN 0.602 nan 8.150 nan 0.000 0.453 495 L N 0.341 121.874 121.223 0.517 0.000 2.469 495 L HA 0.824 5.163 4.340 -0.001 0.000 0.256 495 L C -0.023 176.991 176.870 0.240 0.000 1.006 495 L CA 0.211 55.261 54.840 0.350 0.000 0.832 495 L CB 2.498 44.685 42.059 0.214 0.000 1.421 495 L HN 1.048 nan 8.230 nan 0.000 0.410 496 G N 2.384 111.291 108.800 0.178 0.000 2.741 496 G HA2 0.658 4.617 3.960 -0.001 0.000 0.293 496 G HA3 0.658 4.617 3.960 -0.001 0.000 0.293 496 G C -1.747 173.217 174.900 0.107 0.000 1.457 496 G CA -0.230 44.912 45.100 0.070 0.000 1.098 496 G HN 0.437 nan 8.290 nan 0.000 0.536 497 I N 2.374 122.973 120.570 0.047 0.000 2.410 497 I HA 0.368 4.538 4.170 -0.001 0.000 0.286 497 I C -0.391 175.701 176.117 -0.043 0.000 1.009 497 I CA -1.011 60.326 61.300 0.061 0.000 1.111 497 I CB 2.161 40.224 38.000 0.104 0.000 1.262 497 I HN 0.189 nan 8.210 nan 0.000 0.443 498 V N 3.738 123.594 119.914 -0.097 0.000 2.513 498 V HA 0.509 4.629 4.120 -0.001 0.000 0.299 498 V C -0.028 175.979 176.094 -0.144 0.000 1.035 498 V CA -0.625 61.609 62.300 -0.110 0.000 0.889 498 V CB 1.578 33.337 31.823 -0.107 0.000 0.988 498 V HN 0.758 nan 8.190 nan 0.000 0.440 499 S N 4.849 120.494 115.700 -0.091 0.000 2.406 499 S HA 0.428 4.897 4.470 -0.001 0.000 0.224 499 S C -2.719 171.868 174.600 -0.022 0.000 1.426 499 S CA -1.216 56.939 58.200 -0.075 0.000 1.179 499 S CB 0.753 63.925 63.200 -0.046 0.000 1.042 499 S HN 0.627 nan 8.310 nan 0.000 0.479 500 P HA 0.289 nan 4.420 nan 0.000 0.268 500 P C -0.355 177.079 177.300 0.224 0.000 1.205 500 P CA -0.176 62.953 63.100 0.049 0.000 0.771 500 P CB 0.482 32.087 31.700 -0.158 0.000 0.858 501 R N 0.438 121.199 120.500 0.435 0.000 2.663 501 R HA 0.572 4.911 4.340 -0.001 0.000 0.267 501 R C -0.465 175.950 176.300 0.192 0.000 1.038 501 R CA -1.234 55.101 56.100 0.391 0.000 0.886 501 R CB 0.512 30.910 30.300 0.163 0.000 1.249 501 R HN 0.190 nan 8.270 nan 0.000 0.463 502 V N 0.014 119.824 119.914 -0.172 0.000 3.051 502 V HA 0.239 4.358 4.120 -0.001 0.000 0.306 502 V C 0.208 176.154 176.094 -0.247 0.000 1.083 502 V CA -0.435 61.552 62.300 -0.522 0.000 1.104 502 V CB 0.674 32.135 31.823 -0.604 0.000 1.027 502 V HN 0.719 nan 8.190 nan 0.000 0.483 503 L N 1.487 122.557 121.223 -0.256 0.000 3.066 503 L HA 0.305 4.644 4.340 -0.001 0.000 0.272 503 L C 1.036 177.853 176.870 -0.089 0.000 1.101 503 L CA 1.346 56.119 54.840 -0.111 0.000 1.022 503 L CB 0.130 42.171 42.059 -0.030 0.000 1.600 503 L HN 1.145 nan 8.230 nan 0.000 0.559 504 S N -2.319 113.311 115.700 -0.116 0.000 4.078 504 S HA 0.726 5.195 4.470 -0.001 0.000 0.290 504 S C -0.108 174.435 174.600 -0.093 0.000 1.069 504 S CA -0.065 58.094 58.200 -0.067 0.000 1.246 504 S CB 2.462 65.665 63.200 0.005 0.000 1.659 504 S HN -0.048 nan 8.310 nan 0.000 0.624 505 S N -0.652 115.023 115.700 -0.041 0.000 3.003 505 S HA 0.593 5.062 4.470 -0.001 0.000 0.313 505 S C -1.516 173.092 174.600 0.013 0.000 1.230 505 S CA -0.835 57.338 58.200 -0.045 0.000 0.977 505 S CB 1.092 64.259 63.200 -0.054 0.000 1.340 505 S HN 0.597 nan 8.310 nan 0.000 0.608 506 R N 1.739 122.242 120.500 0.006 0.000 3.194 506 R HA 0.622 4.961 4.340 -0.001 0.000 0.306 506 R C -0.004 176.307 176.300 0.019 0.000 1.347 506 R CA 0.074 56.194 56.100 0.034 0.000 1.540 506 R CB -0.033 30.285 30.300 0.031 0.000 1.352 506 R HN 0.901 nan 8.270 nan 0.000 0.621 507 T N 0.000 114.561 114.554 0.012 0.000 3.816 507 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 507 T CA 0.000 nan 62.100 nan 0.000 1.349 507 T CB 0.000 nan 68.868 nan 0.000 0.612 507 T HN 0.000 nan 8.240 nan 0.000 0.658