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 3kgm_1_A DATA FIRST_RESID 30 DATA SEQUENCE KDDFAKLEEQ FDAKLGIFAL DTGTNRTVXA YRPDERFAFA STIKALTVGV DATA SEQUENCE LLQQXXKSIE DLNQRITYTR DDLVNYNPIT EKHVDTGMTL KELADASLRY DATA SEQUENCE SDNAAQNLIL KQIGGPESLK KELRKIGDEV TNPERFCPEL NEVNPGETQD DATA SEQUENCE TSTARALVTS LRAFALEDKL PSEKRELLID WMKRNTTGDA LIRAGVPDGW DATA SEQUENCE EVADKTGAAX SYGTRNDIAI IWPXPKGDPV VLAVLSSRDK KDAKYDDKLI DATA SEQUENCE AEATKVVMKA LN 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 30 K HA 0.000 nan 4.320 nan 0.000 0.191 30 K C 0.000 176.687 176.600 0.144 0.000 0.988 30 K CA 0.000 56.388 56.287 0.169 0.000 0.838 30 K CB 0.000 32.375 32.500 -0.209 0.000 1.064 31 D N 1.082 121.519 120.400 0.061 0.000 2.264 31 D HA -0.130 4.513 4.640 0.006 0.000 0.208 31 D C 0.818 177.082 176.300 -0.060 0.000 0.966 31 D CA 1.433 55.450 54.000 0.028 0.000 0.864 31 D CB 0.449 41.262 40.800 0.022 0.000 0.933 31 D HN 0.473 nan 8.370 nan 0.000 0.499 32 D N -0.702 119.601 120.400 -0.161 0.000 2.097 32 D HA -0.145 4.498 4.640 0.006 0.000 0.195 32 D C 1.901 177.995 176.300 -0.343 0.000 0.989 32 D CA 0.673 54.505 54.000 -0.281 0.000 0.827 32 D CB -0.308 40.257 40.800 -0.391 0.000 0.966 32 D HN 0.229 nan 8.370 nan 0.000 0.456 33 F N 1.021 120.791 119.950 -0.300 0.000 2.186 33 F HA 0.004 4.535 4.527 0.006 0.000 0.299 33 F C 2.451 178.006 175.800 -0.408 0.000 1.090 33 F CA 0.828 58.511 58.000 -0.528 0.000 1.307 33 F CB -0.841 37.405 39.000 -1.255 0.000 1.019 33 F HN -0.083 nan 8.300 nan 0.000 0.489 34 A N -0.462 122.303 122.820 -0.090 0.000 2.015 34 A HA -0.185 4.138 4.320 0.006 0.000 0.219 34 A C 2.245 179.876 177.584 0.079 0.000 1.163 34 A CA 1.495 53.594 52.037 0.103 0.000 0.646 34 A CB -0.653 18.463 19.000 0.193 0.000 0.806 34 A HN 0.331 nan 8.150 nan 0.000 0.448 35 K N -0.373 120.044 120.400 0.028 0.000 2.057 35 K HA 0.003 4.326 4.320 0.006 0.000 0.206 35 K C 1.803 178.446 176.600 0.071 0.000 1.050 35 K CA 1.107 57.413 56.287 0.031 0.000 0.935 35 K CB -0.264 32.231 32.500 -0.009 0.000 0.715 35 K HN 0.502 nan 8.250 nan 0.000 0.439 36 L N 0.736 122.013 121.223 0.090 0.000 2.046 36 L HA -0.193 4.150 4.340 0.006 0.000 0.208 36 L C 2.102 179.134 176.870 0.269 0.000 1.077 36 L CA 1.394 56.361 54.840 0.210 0.000 0.747 36 L CB -0.404 41.748 42.059 0.156 0.000 0.896 36 L HN 0.253 nan 8.230 nan 0.000 0.432 37 E N -0.126 120.185 120.200 0.186 0.000 2.160 37 E HA -0.279 4.074 4.350 0.006 0.000 0.195 37 E C 2.025 178.732 176.600 0.177 0.000 0.991 37 E CA 1.330 57.851 56.400 0.201 0.000 0.810 37 E CB -0.060 29.763 29.700 0.204 0.000 0.742 37 E HN 0.523 nan 8.360 nan 0.000 0.466 38 E N 1.234 121.513 120.200 0.133 0.000 2.076 38 E HA -0.195 4.158 4.350 0.006 0.000 0.190 38 E C 2.018 178.645 176.600 0.046 0.000 0.979 38 E CA 0.677 57.127 56.400 0.083 0.000 0.807 38 E CB 0.078 29.814 29.700 0.060 0.000 0.761 38 E HN 0.250 nan 8.360 nan 0.000 0.454 39 Q N -0.942 118.875 119.800 0.029 0.000 2.170 39 Q HA -0.121 4.222 4.340 0.006 0.000 0.203 39 Q C 1.129 176.966 176.000 -0.271 0.000 0.976 39 Q CA 1.354 57.072 55.803 -0.142 0.000 0.858 39 Q CB 0.062 28.678 28.738 -0.203 0.000 0.907 39 Q HN 0.337 nan 8.270 nan 0.000 0.433 40 F N -0.656 119.319 119.950 0.041 0.000 2.682 40 F HA 0.125 4.655 4.527 0.004 0.000 0.308 40 F C -0.080 175.755 175.800 0.059 0.000 1.093 40 F CA -0.276 57.753 58.000 0.049 0.000 1.244 40 F CB 0.714 39.748 39.000 0.058 0.000 1.052 40 F HN -0.080 nan 8.300 nan 0.000 0.573 41 D N 1.411 121.922 120.400 0.184 0.000 2.737 41 D HA -0.120 4.523 4.640 0.006 0.000 0.238 41 D C -0.411 175.991 176.300 0.170 0.000 1.157 41 D CA 0.835 54.920 54.000 0.142 0.000 0.694 41 D CB -0.650 40.209 40.800 0.097 0.000 1.021 41 D HN 0.384 nan 8.370 nan 0.000 0.420 42 A N 1.112 124.048 122.820 0.192 0.000 2.594 42 A HA 0.680 5.003 4.320 0.006 0.000 0.291 42 A C -0.755 176.948 177.584 0.198 0.000 1.105 42 A CA -0.686 51.466 52.037 0.192 0.000 0.694 42 A CB 1.404 20.520 19.000 0.194 0.000 1.291 42 A HN 0.261 nan 8.150 nan 0.000 0.410 43 K N 0.837 121.370 120.400 0.222 0.000 2.183 43 K HA 0.592 4.916 4.320 0.006 0.000 0.274 43 K C -1.480 175.329 176.600 0.348 0.000 1.009 43 K CA -0.489 55.963 56.287 0.275 0.000 0.888 43 K CB 0.737 33.373 32.500 0.227 0.000 1.078 43 K HN 0.458 nan 8.250 nan 0.000 0.459 44 L N 3.025 124.448 121.223 0.332 0.000 2.317 44 L HA 0.583 4.926 4.340 0.006 0.000 0.281 44 L C -0.124 176.894 176.870 0.246 0.000 1.024 44 L CA -0.092 54.867 54.840 0.197 0.000 0.810 44 L CB 1.618 43.759 42.059 0.137 0.000 1.240 44 L HN 0.832 nan 8.230 nan 0.000 0.427 45 G N 5.312 114.053 108.800 -0.098 0.000 2.557 45 G HA2 0.654 4.617 3.960 0.006 0.000 0.310 45 G HA3 0.654 4.617 3.960 0.006 0.000 0.310 45 G C -1.210 173.597 174.900 -0.156 0.000 1.328 45 G CA -0.218 44.837 45.100 -0.075 0.000 0.945 45 G HN 0.316 nan 8.290 nan 0.000 0.494 46 I N 2.290 122.810 120.570 -0.083 0.000 2.499 46 I HA 0.519 4.693 4.170 0.006 0.000 0.288 46 I C -1.486 174.653 176.117 0.037 0.000 1.048 46 I CA -0.977 60.240 61.300 -0.139 0.000 1.062 46 I CB 1.764 39.485 38.000 -0.465 0.000 1.238 46 I HN 0.433 nan 8.210 nan 0.000 0.426 47 F N 5.335 125.229 119.950 -0.093 0.000 2.573 47 F HA 0.761 5.292 4.527 0.006 0.000 0.316 47 F C -0.969 174.808 175.800 -0.038 0.000 1.148 47 F CA -0.503 57.467 58.000 -0.050 0.000 0.940 47 F CB 1.737 40.716 39.000 -0.036 0.000 1.214 47 F HN 0.524 nan 8.300 nan 0.000 0.448 48 A N 5.819 128.235 122.820 -0.674 0.000 2.371 48 A HA 0.791 5.114 4.320 0.006 0.000 0.311 48 A C -2.363 174.829 177.584 -0.653 0.000 1.068 48 A CA -0.639 51.119 52.037 -0.465 0.000 0.744 48 A CB 1.554 20.419 19.000 -0.224 0.000 1.239 48 A HN 0.849 nan 8.150 nan 0.000 0.435 49 L N 2.050 123.036 121.223 -0.394 0.000 2.349 49 L HA 0.567 4.911 4.340 0.006 0.000 0.278 49 L C -0.939 175.846 176.870 -0.142 0.000 0.996 49 L CA -0.282 54.401 54.840 -0.261 0.000 0.825 49 L CB 1.756 43.762 42.059 -0.088 0.000 1.243 49 L HN 0.663 nan 8.230 nan 0.000 0.412 50 D N 2.581 122.916 120.400 -0.109 0.000 2.339 50 D HA 0.116 4.760 4.640 0.006 0.000 0.241 50 D C 0.979 177.246 176.300 -0.054 0.000 1.183 50 D CA 0.303 54.260 54.000 -0.071 0.000 0.859 50 D CB 1.477 42.250 40.800 -0.046 0.000 1.067 50 D HN 0.736 nan 8.370 nan 0.000 0.484 51 T N 0.141 114.661 114.554 -0.057 0.000 3.160 51 T HA 0.110 4.463 4.350 0.006 0.000 0.257 51 T C 1.517 176.202 174.700 -0.025 0.000 1.147 51 T CA 0.361 62.439 62.100 -0.037 0.000 1.064 51 T CB 0.112 68.954 68.868 -0.044 0.000 0.949 51 T HN 0.319 nan 8.240 nan 0.000 0.526 52 G N 0.934 109.717 108.800 -0.028 0.000 3.088 52 G HA2 0.266 4.230 3.960 0.006 0.000 0.217 52 G HA3 0.266 4.230 3.960 0.006 0.000 0.217 52 G C 1.183 176.076 174.900 -0.012 0.000 1.159 52 G CA 0.640 45.729 45.100 -0.018 0.000 0.760 52 G HN 0.664 nan 8.290 nan 0.000 0.550 53 T N -4.089 110.458 114.554 -0.013 0.000 3.147 53 T HA 0.085 4.438 4.350 0.006 0.000 0.275 53 T C 0.846 175.543 174.700 -0.005 0.000 0.879 53 T CA 0.638 62.733 62.100 -0.007 0.000 0.863 53 T CB -0.384 68.480 68.868 -0.007 0.000 1.236 53 T HN 0.210 nan 8.240 nan 0.000 0.582 54 N N 1.159 119.854 118.700 -0.008 0.000 2.753 54 N HA -0.165 4.578 4.740 0.006 0.000 0.251 54 N C -0.200 175.306 175.510 -0.006 0.000 1.097 54 N CA 0.621 53.670 53.050 -0.002 0.000 0.786 54 N CB -1.105 37.389 38.487 0.012 0.000 1.137 54 N HN 0.576 nan 8.380 nan 0.000 0.566 55 R N 0.312 120.801 120.500 -0.020 0.000 2.641 55 R HA 0.367 4.710 4.340 0.006 0.000 0.269 55 R C 0.053 176.309 176.300 -0.073 0.000 1.074 55 R CA 0.401 56.484 56.100 -0.027 0.000 1.133 55 R CB 0.731 31.018 30.300 -0.022 0.000 1.029 55 R HN -0.037 nan 8.270 nan 0.000 0.488 56 T N 1.090 115.594 114.554 -0.084 0.000 2.893 56 T HA 0.482 4.836 4.350 0.006 0.000 0.293 56 T C -0.658 173.958 174.700 -0.140 0.000 1.027 56 T CA -0.538 61.452 62.100 -0.183 0.000 0.988 56 T CB 1.980 70.815 68.868 -0.055 0.000 1.043 56 T HN 0.215 nan 8.240 nan 0.000 0.461 60 Y N 2.333 122.551 120.300 -0.137 0.000 2.358 60 Y HA 0.545 5.099 4.550 0.005 0.000 0.324 60 Y C 0.637 176.476 175.900 -0.102 0.000 1.123 60 Y CA -0.268 57.731 58.100 -0.167 0.000 1.067 60 Y CB 1.395 39.553 38.460 -0.503 0.000 1.230 60 Y HN 0.939 nan 8.280 nan 0.000 0.429 61 R N 4.425 124.721 120.500 -0.339 0.000 3.301 61 R HA -0.171 4.172 4.340 0.006 0.000 0.249 61 R C -2.274 174.039 176.300 0.021 0.000 0.964 61 R CA 0.701 56.720 56.100 -0.135 0.000 0.653 61 R CB -0.939 29.331 30.300 -0.049 0.000 1.043 61 R HN 0.536 nan 8.270 nan 0.000 0.454 62 P HA -0.100 nan 4.420 nan 0.000 0.225 62 P C 0.236 177.535 177.300 -0.002 0.000 1.156 62 P CA 1.020 64.156 63.100 0.060 0.000 0.787 62 P CB 0.293 32.061 31.700 0.114 0.000 0.802 63 D N -0.478 119.914 120.400 -0.014 0.000 2.402 63 D HA 0.072 4.716 4.640 0.006 0.000 0.216 63 D C 0.328 176.626 176.300 -0.002 0.000 1.128 63 D CA 0.057 54.040 54.000 -0.029 0.000 0.833 63 D CB 0.545 41.310 40.800 -0.058 0.000 0.971 63 D HN 0.250 nan 8.370 nan 0.000 0.503 64 E N 1.171 121.396 120.200 0.042 0.000 2.313 64 E HA 0.157 4.510 4.350 0.006 0.000 0.276 64 E C -0.080 176.548 176.600 0.048 0.000 1.031 64 E CA -0.397 56.003 56.400 -0.000 0.000 0.857 64 E CB 0.813 30.496 29.700 -0.029 0.000 1.040 64 E HN -0.113 nan 8.360 nan 0.000 0.408 65 R N 3.108 123.549 120.500 -0.100 0.000 2.490 65 R HA 0.350 4.693 4.340 0.006 0.000 0.280 65 R C -0.709 175.440 176.300 -0.252 0.000 1.077 65 R CA -0.048 56.016 56.100 -0.059 0.000 1.065 65 R CB 0.510 30.749 30.300 -0.101 0.000 1.003 65 R HN 0.414 nan 8.270 nan 0.000 0.470 66 F N -0.379 119.544 119.950 -0.045 0.000 2.629 66 F HA 0.403 4.937 4.527 0.011 0.000 0.316 66 F C 0.039 175.785 175.800 -0.090 0.000 1.081 66 F CA -1.212 56.754 58.000 -0.057 0.000 0.954 66 F CB 1.270 40.257 39.000 -0.022 0.000 1.337 66 F HN 0.488 nan 8.300 nan 0.000 0.474 67 A N 1.339 124.201 122.820 0.070 0.000 2.522 67 A HA 0.278 4.601 4.320 0.006 0.000 0.256 67 A C 0.794 178.385 177.584 0.011 0.000 1.086 67 A CA -0.199 51.776 52.037 -0.103 0.000 0.763 67 A CB -0.697 18.247 19.000 -0.093 0.000 1.024 67 A HN 0.733 nan 8.150 nan 0.000 0.502 68 F N 2.643 122.629 119.950 0.060 0.000 2.216 68 F HA 0.257 4.792 4.527 0.012 0.000 0.300 68 F C 1.278 177.087 175.800 0.014 0.000 1.085 68 F CA 0.240 58.260 58.000 0.033 0.000 1.326 68 F CB -1.518 37.494 39.000 0.020 0.000 1.027 68 F HN 1.233 nan 8.300 nan 0.000 0.497 69 A N 0.424 123.420 122.820 0.293 0.000 5.821 69 A HA -0.324 3.999 4.320 0.006 0.000 0.282 69 A C 1.716 179.443 177.584 0.238 0.000 2.032 69 A CA 1.647 53.804 52.037 0.200 0.000 0.715 69 A CB -2.188 16.867 19.000 0.093 0.000 1.178 69 A HN 0.478 nan 8.150 nan 0.000 0.370 70 S N 0.146 115.917 115.700 0.120 0.000 2.507 70 S HA -0.049 4.424 4.470 0.006 0.000 0.235 70 S C 2.010 176.635 174.600 0.043 0.000 0.988 70 S CA 2.139 60.386 58.200 0.079 0.000 0.944 70 S CB -0.828 62.402 63.200 0.051 0.000 0.762 70 S HN 1.741 nan 8.310 nan 0.000 0.526 71 T N 0.306 114.889 114.554 0.049 0.000 2.822 71 T HA -0.109 4.244 4.350 0.006 0.000 0.270 71 T C 1.602 176.260 174.700 -0.068 0.000 1.064 71 T CA 0.917 63.018 62.100 0.003 0.000 1.131 71 T CB -0.537 68.342 68.868 0.017 0.000 0.858 71 T HN 0.299 nan 8.240 nan 0.000 0.483 72 I N 1.409 121.904 120.570 -0.125 0.000 2.423 72 I HA -0.088 4.085 4.170 0.006 0.000 0.254 72 I C 2.316 178.318 176.117 -0.191 0.000 1.151 72 I CA 1.180 62.288 61.300 -0.320 0.000 1.421 72 I CB -0.287 37.356 38.000 -0.595 0.000 1.079 72 I HN 0.236 nan 8.210 nan 0.000 0.431 73 K N 0.342 120.681 120.400 -0.100 0.000 2.074 73 K HA -0.239 4.084 4.320 0.006 0.000 0.209 73 K C 2.183 178.721 176.600 -0.104 0.000 1.048 73 K CA 1.650 57.885 56.287 -0.087 0.000 0.926 73 K CB -0.529 31.943 32.500 -0.048 0.000 0.713 73 K HN 0.458 nan 8.250 nan 0.000 0.444 74 A N 1.576 124.346 122.820 -0.084 0.000 1.883 74 A HA -0.161 4.162 4.320 0.006 0.000 0.217 74 A C 2.154 179.651 177.584 -0.144 0.000 1.186 74 A CA 1.456 53.449 52.037 -0.072 0.000 0.624 74 A CB -0.710 18.279 19.000 -0.020 0.000 0.822 74 A HN 0.187 nan 8.150 nan 0.000 0.444 75 L N -0.990 120.130 121.223 -0.171 0.000 2.156 75 L HA -0.107 4.236 4.340 0.006 0.000 0.208 75 L C 2.668 179.331 176.870 -0.345 0.000 1.095 75 L CA 1.473 56.158 54.840 -0.259 0.000 0.770 75 L CB -1.032 40.953 42.059 -0.122 0.000 0.914 75 L HN 0.320 nan 8.230 nan 0.000 0.439 76 T N -0.115 114.294 114.554 -0.242 0.000 2.708 76 T HA -0.146 4.207 4.350 0.006 0.000 0.266 76 T C 2.079 176.649 174.700 -0.216 0.000 1.037 76 T CA 1.293 63.270 62.100 -0.205 0.000 1.146 76 T CB -0.191 68.584 68.868 -0.155 0.000 0.865 76 T HN 0.053 nan 8.240 nan 0.000 0.435 77 V N 1.462 121.255 119.914 -0.202 0.000 2.343 77 V HA -0.132 3.992 4.120 0.006 0.000 0.247 77 V C 2.857 178.812 176.094 -0.231 0.000 1.051 77 V CA 1.940 64.144 62.300 -0.160 0.000 1.036 77 V CB -1.440 30.328 31.823 -0.092 0.000 0.654 77 V HN 0.605 nan 8.190 nan 0.000 0.451 78 G N -0.034 108.474 108.800 -0.487 0.000 2.529 78 G HA2 -0.265 3.698 3.960 0.006 0.000 0.219 78 G HA3 -0.265 3.698 3.960 0.006 0.000 0.219 78 G C 1.678 176.128 174.900 -0.751 0.000 1.177 78 G CA 1.482 46.001 45.100 -0.969 0.000 0.773 78 G HN 0.390 nan 8.290 nan 0.000 0.573 79 V N 0.714 120.264 119.914 -0.607 0.000 2.295 79 V HA -0.144 3.980 4.120 0.006 0.000 0.246 79 V C 2.699 178.742 176.094 -0.084 0.000 1.049 79 V CA 1.710 63.901 62.300 -0.183 0.000 1.024 79 V CB -0.571 31.194 31.823 -0.097 0.000 0.648 79 V HN 0.365 nan 8.190 nan 0.000 0.447 80 L N -0.074 121.086 121.223 -0.104 0.000 1.990 80 L HA -0.212 4.131 4.340 0.006 0.000 0.213 80 L C 2.243 179.108 176.870 -0.007 0.000 1.072 80 L CA 2.037 56.849 54.840 -0.046 0.000 0.755 80 L CB -0.602 41.425 42.059 -0.053 0.000 0.889 80 L HN 0.229 nan 8.230 nan 0.000 0.432 81 L N -0.995 120.224 121.223 -0.008 0.000 2.079 81 L HA -0.264 4.080 4.340 0.006 0.000 0.210 81 L C 2.676 179.578 176.870 0.053 0.000 1.081 81 L CA 1.699 56.564 54.840 0.041 0.000 0.752 81 L CB -0.663 41.431 42.059 0.060 0.000 0.896 81 L HN 0.472 nan 8.230 nan 0.000 0.433 82 Q N -0.475 119.364 119.800 0.066 0.000 2.224 82 Q HA -0.120 4.224 4.340 0.006 0.000 0.203 82 Q C 1.266 177.305 176.000 0.065 0.000 0.970 82 Q CA 0.821 56.681 55.803 0.095 0.000 0.865 82 Q CB 0.310 29.145 28.738 0.160 0.000 0.922 82 Q HN 0.484 nan 8.270 nan 0.000 0.445 87 S N 0.202 115.921 115.700 0.032 0.000 2.632 87 S HA 0.364 4.837 4.470 0.006 0.000 0.267 87 S C 1.509 176.130 174.600 0.035 0.000 1.276 87 S CA -0.498 57.720 58.200 0.031 0.000 0.998 87 S CB 0.446 63.660 63.200 0.024 0.000 0.953 87 S HN 0.551 nan 8.310 nan 0.000 0.547 88 I N 0.761 121.349 120.570 0.030 0.000 2.286 88 I HA -0.107 4.066 4.170 0.006 0.000 0.248 88 I C 2.749 178.886 176.117 0.034 0.000 1.115 88 I CA 1.595 62.914 61.300 0.033 0.000 1.392 88 I CB -0.364 37.645 38.000 0.015 0.000 1.065 88 I HN 0.800 nan 8.210 nan 0.000 0.418 89 E N 1.212 121.427 120.200 0.025 0.000 2.110 89 E HA -0.242 4.111 4.350 0.006 0.000 0.193 89 E C 1.631 178.248 176.600 0.028 0.000 0.988 89 E CA 1.468 57.882 56.400 0.024 0.000 0.804 89 E CB -0.200 29.510 29.700 0.017 0.000 0.745 89 E HN 0.357 nan 8.360 nan 0.000 0.458 90 D N -0.085 120.333 120.400 0.029 0.000 2.311 90 D HA -0.141 4.502 4.640 0.006 0.000 0.212 90 D C 1.660 177.982 176.300 0.037 0.000 0.972 90 D CA 0.638 54.656 54.000 0.030 0.000 0.887 90 D CB -0.050 40.767 40.800 0.029 0.000 0.915 90 D HN 0.328 nan 8.370 nan 0.000 0.497 91 L N 0.589 121.841 121.223 0.048 0.000 2.465 91 L HA -0.041 4.302 4.340 0.006 0.000 0.224 91 L C 1.480 178.381 176.870 0.053 0.000 1.145 91 L CA 0.365 55.241 54.840 0.061 0.000 0.834 91 L CB -0.272 41.847 42.059 0.101 0.000 0.944 91 L HN -0.092 nan 8.230 nan 0.000 0.451 92 N N 0.294 119.020 118.700 0.043 0.000 2.521 92 N HA -0.090 4.653 4.740 0.006 0.000 0.188 92 N C 0.772 176.298 175.510 0.027 0.000 1.146 92 N CA 0.252 53.323 53.050 0.035 0.000 0.893 92 N CB -0.021 38.484 38.487 0.030 0.000 0.975 92 N HN 0.480 nan 8.380 nan 0.000 0.451 93 Q N 1.569 121.386 119.800 0.027 0.000 2.311 93 Q HA 0.025 4.369 4.340 0.006 0.000 0.272 93 Q C -0.089 175.926 176.000 0.026 0.000 1.012 93 Q CA -0.277 55.541 55.803 0.024 0.000 0.891 93 Q CB 0.753 29.506 28.738 0.025 0.000 1.201 93 Q HN 0.097 nan 8.270 nan 0.000 0.391 94 R N 4.907 125.421 120.500 0.024 0.000 2.265 94 R HA 0.287 4.630 4.340 0.006 0.000 0.314 94 R C -0.656 175.668 176.300 0.040 0.000 1.053 94 R CA -0.481 55.635 56.100 0.027 0.000 0.931 94 R CB 0.594 30.903 30.300 0.015 0.000 1.024 94 R HN 0.584 nan 8.270 nan 0.000 0.457 95 I N 4.903 125.513 120.570 0.068 0.000 2.321 95 I HA 0.169 4.342 4.170 0.006 0.000 0.291 95 I C 0.368 176.567 176.117 0.137 0.000 0.998 95 I CA -0.455 60.906 61.300 0.103 0.000 1.227 95 I CB 1.198 39.264 38.000 0.109 0.000 1.368 95 I HN 0.724 nan 8.210 nan 0.000 0.466 96 T N 4.804 119.406 114.554 0.079 0.000 2.795 96 T HA 0.711 5.064 4.350 0.006 0.000 0.282 96 T C -0.588 174.150 174.700 0.063 0.000 0.980 96 T CA -0.420 61.675 62.100 -0.010 0.000 1.012 96 T CB 1.283 70.124 68.868 -0.044 0.000 0.936 96 T HN 0.499 nan 8.240 nan 0.000 0.457 97 Y N -0.158 120.140 120.300 -0.003 0.000 2.705 97 Y HA 0.857 5.410 4.550 0.006 0.000 0.332 97 Y C -0.071 175.824 175.900 -0.009 0.000 1.157 97 Y CA -1.244 56.851 58.100 -0.008 0.000 1.091 97 Y CB 0.821 39.277 38.460 -0.008 0.000 1.301 97 Y HN 0.859 nan 8.280 nan 0.000 0.488 98 T N -2.600 112.072 114.554 0.197 0.000 2.910 98 T HA 0.448 4.801 4.350 0.006 0.000 0.287 98 T C 0.526 175.309 174.700 0.139 0.000 1.050 98 T CA -1.153 60.993 62.100 0.077 0.000 1.011 98 T CB 1.888 70.775 68.868 0.031 0.000 1.195 98 T HN 0.744 nan 8.240 nan 0.000 0.540 99 R N 0.462 120.999 120.500 0.062 0.000 2.170 99 R HA -0.107 4.237 4.340 0.006 0.000 0.242 99 R C 1.199 177.526 176.300 0.045 0.000 1.145 99 R CA 1.776 57.909 56.100 0.054 0.000 0.984 99 R CB -0.420 29.892 30.300 0.020 0.000 0.869 99 R HN 0.680 nan 8.270 nan 0.000 0.455 100 D N 0.340 120.762 120.400 0.037 0.000 2.347 100 D HA -0.079 4.564 4.640 0.006 0.000 0.215 100 D C 0.830 177.136 176.300 0.010 0.000 0.976 100 D CA 0.740 54.749 54.000 0.016 0.000 0.884 100 D CB 0.009 40.811 40.800 0.005 0.000 0.915 100 D HN 0.237 nan 8.370 nan 0.000 0.526 101 D N 0.337 120.761 120.400 0.040 0.000 2.323 101 D HA -0.020 4.623 4.640 0.006 0.000 0.209 101 D C 0.696 176.988 176.300 -0.013 0.000 0.973 101 D CA 0.017 54.022 54.000 0.007 0.000 0.874 101 D CB 0.484 41.304 40.800 0.034 0.000 0.930 101 D HN 0.082 nan 8.370 nan 0.000 0.521 102 L N 1.703 122.937 121.223 0.018 0.000 2.455 102 L HA 0.040 4.383 4.340 0.006 0.000 0.272 102 L C 1.049 177.920 176.870 0.002 0.000 1.174 102 L CA 0.110 54.952 54.840 0.003 0.000 0.869 102 L CB 0.563 42.635 42.059 0.022 0.000 1.130 102 L HN -0.143 nan 8.230 nan 0.000 0.474 103 V N 1.792 121.709 119.914 0.006 0.000 6.149 103 V HA 0.526 4.649 4.120 0.006 0.000 0.279 103 V C 1.200 177.324 176.094 0.051 0.000 1.601 103 V CA 0.059 62.375 62.300 0.027 0.000 0.658 103 V CB 0.370 32.215 31.823 0.036 0.000 1.462 103 V HN 0.711 nan 8.190 nan 0.000 0.397 104 N N -0.654 118.097 118.700 0.085 0.000 2.416 104 N HA -0.008 4.736 4.740 0.006 0.000 0.177 104 N C -0.109 175.518 175.510 0.195 0.000 1.036 104 N CA 1.156 54.275 53.050 0.115 0.000 0.901 104 N CB 0.166 38.719 38.487 0.109 0.000 0.976 104 N HN 0.816 nan 8.380 nan 0.000 0.444 105 Y N 0.484 120.795 120.300 0.020 0.000 2.274 105 Y HA 0.364 4.917 4.550 0.006 0.000 0.323 105 Y C -1.551 174.356 175.900 0.012 0.000 1.171 105 Y CA -1.327 56.786 58.100 0.022 0.000 1.163 105 Y CB 0.655 39.137 38.460 0.037 0.000 1.183 105 Y HN -0.036 nan 8.280 nan 0.000 0.424 106 N N 7.992 126.450 118.700 -0.402 0.000 2.646 106 N HA 0.152 4.895 4.740 0.006 0.000 0.296 106 N C -2.561 172.723 175.510 -0.378 0.000 1.886 106 N CA -0.945 51.920 53.050 -0.307 0.000 0.855 106 N CB 1.320 39.721 38.487 -0.144 0.000 1.336 106 N HN 0.452 nan 8.380 nan 0.000 0.496 107 P HA -0.011 nan 4.420 nan 0.000 0.221 107 P C 1.166 178.263 177.300 -0.339 0.000 1.150 107 P CA 0.765 63.581 63.100 -0.475 0.000 0.800 107 P CB 0.695 32.066 31.700 -0.547 0.000 0.787 108 I N -0.210 120.187 120.570 -0.289 0.000 2.947 108 I HA -0.042 4.131 4.170 0.006 0.000 0.263 108 I C 2.396 178.506 176.117 -0.011 0.000 1.130 108 I CA 1.532 62.734 61.300 -0.164 0.000 1.448 108 I CB -2.194 35.716 38.000 -0.151 0.000 1.222 108 I HN 0.021 nan 8.210 nan 0.000 0.453 109 T N 0.900 115.421 114.554 -0.054 0.000 2.759 109 T HA -0.234 4.120 4.350 0.006 0.000 0.269 109 T C 1.573 176.328 174.700 0.092 0.000 1.042 109 T CA 1.635 63.733 62.100 -0.002 0.000 1.140 109 T CB -0.749 68.006 68.868 -0.189 0.000 0.864 109 T HN 0.601 nan 8.240 nan 0.000 0.455 110 E N 1.713 121.896 120.200 -0.027 0.000 2.204 110 E HA -0.159 4.194 4.350 0.006 0.000 0.195 110 E C 1.754 178.300 176.600 -0.090 0.000 0.990 110 E CA 0.726 57.107 56.400 -0.032 0.000 0.821 110 E CB -0.225 29.429 29.700 -0.077 0.000 0.750 110 E HN 0.367 nan 8.360 nan 0.000 0.477 111 K N 0.150 120.426 120.400 -0.207 0.000 2.487 111 K HA 0.016 4.340 4.320 0.006 0.000 0.192 111 K C 0.067 176.236 176.600 -0.718 0.000 1.027 111 K CA 0.512 56.518 56.287 -0.469 0.000 1.054 111 K CB 0.126 32.258 32.500 -0.612 0.000 0.824 111 K HN 0.471 nan 8.250 nan 0.000 0.510 112 H N -0.996 118.102 119.070 0.046 0.000 2.985 112 H HA 0.025 4.584 4.556 0.005 0.000 0.246 112 H C 1.207 176.477 175.328 -0.096 0.000 1.181 112 H CA -0.209 55.853 56.048 0.023 0.000 0.972 112 H CB 0.417 30.223 29.762 0.073 0.000 2.016 112 H HN -0.037 nan 8.280 nan 0.000 0.672 113 V N 0.375 120.246 119.914 -0.071 0.000 2.568 113 V HA -0.256 3.867 4.120 0.006 0.000 0.253 113 V C 1.995 177.916 176.094 -0.288 0.000 1.072 113 V CA 2.392 64.473 62.300 -0.364 0.000 1.084 113 V CB -0.044 31.676 31.823 -0.172 0.000 0.676 113 V HN 0.517 nan 8.190 nan 0.000 0.469 114 D N 1.665 121.980 120.400 -0.141 0.000 2.084 114 D HA -0.205 4.438 4.640 0.006 0.000 0.196 114 D C 2.115 178.358 176.300 -0.095 0.000 0.985 114 D CA 2.445 56.384 54.000 -0.102 0.000 0.826 114 D CB -1.262 39.504 40.800 -0.057 0.000 0.978 114 D HN 0.649 nan 8.370 nan 0.000 0.456 115 T N -3.212 111.312 114.554 -0.049 0.000 3.067 115 T HA 0.348 4.701 4.350 0.006 0.000 0.261 115 T C 1.375 176.036 174.700 -0.065 0.000 1.110 115 T CA 0.624 62.706 62.100 -0.030 0.000 1.113 115 T CB -0.623 68.261 68.868 0.028 0.000 0.917 115 T HN 0.604 nan 8.240 nan 0.000 0.499 116 G N 1.221 109.930 108.800 -0.152 0.000 2.804 116 G HA2 -0.111 3.852 3.960 0.006 0.000 0.230 116 G HA3 -0.111 3.852 3.960 0.006 0.000 0.230 116 G C -0.630 174.318 174.900 0.080 0.000 1.386 116 G CA -0.083 44.949 45.100 -0.113 0.000 0.875 116 G HN 0.667 nan 8.290 nan 0.000 0.557 117 M N 0.382 120.092 119.600 0.183 0.000 2.484 117 M HA 0.469 4.952 4.480 0.006 0.000 0.289 117 M C 0.643 176.977 176.300 0.056 0.000 1.206 117 M CA -0.300 55.051 55.300 0.085 0.000 0.892 117 M CB 2.666 35.327 32.600 0.102 0.000 1.712 117 M HN 1.124 nan 8.290 nan 0.000 0.462 118 T N -0.905 113.656 114.554 0.011 0.000 2.860 118 T HA 0.343 4.696 4.350 0.006 0.000 0.299 118 T C 1.065 175.769 174.700 0.008 0.000 1.045 118 T CA -0.613 61.497 62.100 0.017 0.000 1.071 118 T CB 0.630 69.508 68.868 0.017 0.000 0.985 118 T HN 0.647 nan 8.240 nan 0.000 0.537 119 L N 0.594 121.825 121.223 0.014 0.000 2.127 119 L HA -0.069 4.274 4.340 0.006 0.000 0.211 119 L C 2.966 179.823 176.870 -0.022 0.000 1.089 119 L CA 1.583 56.421 54.840 -0.005 0.000 0.757 119 L CB -0.546 41.520 42.059 0.010 0.000 0.899 119 L HN 0.833 nan 8.230 nan 0.000 0.434 120 K N 0.500 120.918 120.400 0.030 0.000 2.025 120 K HA -0.203 4.120 4.320 0.006 0.000 0.207 120 K C 1.920 178.511 176.600 -0.015 0.000 1.049 120 K CA 1.551 57.896 56.287 0.097 0.000 0.933 120 K CB 0.051 32.663 32.500 0.186 0.000 0.714 120 K HN 0.312 nan 8.250 nan 0.000 0.438 121 E N 0.489 120.677 120.200 -0.020 0.000 2.150 121 E HA -0.151 4.202 4.350 0.006 0.000 0.193 121 E C 2.004 178.523 176.600 -0.135 0.000 0.985 121 E CA 0.947 57.310 56.400 -0.061 0.000 0.814 121 E CB 0.026 29.690 29.700 -0.059 0.000 0.752 121 E HN 0.285 nan 8.360 nan 0.000 0.466 122 L N 0.372 121.513 121.223 -0.137 0.000 2.072 122 L HA -0.120 4.223 4.340 0.006 0.000 0.205 122 L C 2.532 179.250 176.870 -0.253 0.000 1.079 122 L CA 0.877 55.620 54.840 -0.160 0.000 0.752 122 L CB -0.376 41.611 42.059 -0.121 0.000 0.906 122 L HN 0.152 nan 8.230 nan 0.000 0.436 123 A N -0.032 122.565 122.820 -0.373 0.000 1.902 123 A HA -0.289 4.034 4.320 0.006 0.000 0.217 123 A C 1.965 178.987 177.584 -0.937 0.000 1.181 123 A CA 2.084 53.744 52.037 -0.628 0.000 0.623 123 A CB -0.657 17.863 19.000 -0.800 0.000 0.818 123 A HN 0.433 nan 8.150 nan 0.000 0.443 124 D N -0.174 119.607 120.400 -1.032 0.000 2.123 124 D HA -0.075 4.569 4.640 0.006 0.000 0.196 124 D C 1.944 178.078 176.300 -0.277 0.000 0.992 124 D CA 1.801 55.307 54.000 -0.823 0.000 0.833 124 D CB -0.176 40.444 40.800 -0.300 0.000 0.954 124 D HN 0.344 nan 8.370 nan 0.000 0.455 125 A N -0.555 122.173 122.820 -0.154 0.000 1.898 125 A HA -0.021 4.303 4.320 0.006 0.000 0.214 125 A C 2.305 179.903 177.584 0.023 0.000 1.183 125 A CA 1.609 53.668 52.037 0.038 0.000 0.622 125 A CB -0.855 18.122 19.000 -0.039 0.000 0.824 125 A HN 0.250 nan 8.150 nan 0.000 0.444 126 S N -0.192 115.451 115.700 -0.096 0.000 2.353 126 S HA -0.128 4.345 4.470 0.006 0.000 0.222 126 S C 1.959 176.522 174.600 -0.062 0.000 1.035 126 S CA 1.668 59.822 58.200 -0.076 0.000 1.025 126 S CB -0.463 62.657 63.200 -0.133 0.000 0.902 126 S HN 0.479 nan 8.310 nan 0.000 0.440 127 L N 0.358 121.496 121.223 -0.141 0.000 2.044 127 L HA 0.035 4.378 4.340 0.006 0.000 0.205 127 L C 2.784 179.618 176.870 -0.060 0.000 1.075 127 L CA 1.167 55.952 54.840 -0.092 0.000 0.747 127 L CB -0.438 41.561 42.059 -0.101 0.000 0.903 127 L HN 0.256 nan 8.230 nan 0.000 0.435 128 R N -1.594 118.850 120.500 -0.093 0.000 2.254 128 R HA 0.029 4.372 4.340 0.006 0.000 0.195 128 R C 1.235 177.277 176.300 -0.429 0.000 0.957 128 R CA 0.592 56.570 56.100 -0.204 0.000 1.024 128 R CB 0.285 30.454 30.300 -0.217 0.000 0.952 128 R HN 0.344 nan 8.270 nan 0.000 0.484 129 Y N -1.046 119.270 120.300 0.026 0.000 2.432 129 Y HA 0.207 4.760 4.550 0.005 0.000 0.252 129 Y C 0.904 176.889 175.900 0.142 0.000 1.097 129 Y CA -0.278 57.870 58.100 0.081 0.000 1.250 129 Y CB 0.987 39.470 38.460 0.038 0.000 1.245 129 Y HN -0.162 nan 8.280 nan 0.000 0.522 130 S N 1.489 117.296 115.700 0.178 0.000 3.635 130 S HA -0.213 4.260 4.470 0.006 0.000 0.328 130 S C -0.187 174.549 174.600 0.227 0.000 1.135 130 S CA 0.585 58.885 58.200 0.166 0.000 0.942 130 S CB -1.342 61.952 63.200 0.157 0.000 0.930 130 S HN 0.572 nan 8.310 nan 0.000 0.512 131 D N 1.011 121.501 120.400 0.150 0.000 2.412 131 D HA 0.071 4.714 4.640 0.006 0.000 0.257 131 D C 1.292 177.615 176.300 0.039 0.000 1.217 131 D CA 0.024 54.048 54.000 0.040 0.000 0.897 131 D CB 0.289 41.061 40.800 -0.046 0.000 1.132 131 D HN 0.383 nan 8.370 nan 0.000 0.493 132 N N 3.178 121.925 118.700 0.078 0.000 2.216 132 N HA -0.105 4.639 4.740 0.006 0.000 0.183 132 N C 1.517 177.039 175.510 0.019 0.000 1.017 132 N CA 0.945 54.041 53.050 0.076 0.000 0.861 132 N CB -0.093 38.468 38.487 0.123 0.000 0.986 132 N HN 0.561 nan 8.380 nan 0.000 0.428 133 A N 1.167 123.964 122.820 -0.039 0.000 1.902 133 A HA 0.015 4.339 4.320 0.006 0.000 0.217 133 A C 2.384 179.882 177.584 -0.144 0.000 1.181 133 A CA 1.801 53.778 52.037 -0.100 0.000 0.623 133 A CB -0.743 18.162 19.000 -0.160 0.000 0.818 133 A HN 0.295 nan 8.150 nan 0.000 0.443 134 A N -0.530 122.198 122.820 -0.153 0.000 1.883 134 A HA -0.249 4.075 4.320 0.006 0.000 0.217 134 A C 2.173 179.703 177.584 -0.091 0.000 1.186 134 A CA 2.304 54.250 52.037 -0.153 0.000 0.624 134 A CB -0.647 18.270 19.000 -0.138 0.000 0.822 134 A HN 0.591 nan 8.150 nan 0.000 0.444 135 Q N 0.398 120.169 119.800 -0.048 0.000 2.061 135 Q HA -0.211 4.132 4.340 0.006 0.000 0.204 135 Q C 1.705 177.730 176.000 0.040 0.000 0.984 135 Q CA 2.414 58.206 55.803 -0.017 0.000 0.846 135 Q CB -0.454 28.289 28.738 0.007 0.000 0.902 135 Q HN 0.629 nan 8.270 nan 0.000 0.421 136 N N -0.484 118.270 118.700 0.089 0.000 2.166 136 N HA -0.107 4.636 4.740 0.006 0.000 0.186 136 N C 1.298 176.914 175.510 0.176 0.000 1.019 136 N CA 0.910 54.100 53.050 0.234 0.000 0.856 136 N CB -0.280 38.306 38.487 0.166 0.000 0.993 136 N HN 0.219 nan 8.380 nan 0.000 0.426 137 L N 0.901 122.141 121.223 0.029 0.000 2.093 137 L HA 0.030 4.373 4.340 0.006 0.000 0.208 137 L C 2.019 178.901 176.870 0.020 0.000 1.085 137 L CA 1.016 55.855 54.840 -0.001 0.000 0.755 137 L CB -0.835 41.164 42.059 -0.100 0.000 0.904 137 L HN 0.145 nan 8.230 nan 0.000 0.435 138 I N -1.601 118.967 120.570 -0.003 0.000 2.353 138 I HA -0.281 3.892 4.170 0.006 0.000 0.248 138 I C 2.407 178.528 176.117 0.006 0.000 1.119 138 I CA 0.661 61.951 61.300 -0.017 0.000 1.417 138 I CB -0.108 37.857 38.000 -0.059 0.000 1.078 138 I HN 0.169 nan 8.210 nan 0.000 0.421 139 L N 0.642 121.884 121.223 0.031 0.000 2.046 139 L HA -0.256 4.088 4.340 0.006 0.000 0.208 139 L C 2.675 179.597 176.870 0.087 0.000 1.077 139 L CA 1.545 56.391 54.840 0.009 0.000 0.747 139 L CB -0.448 41.578 42.059 -0.056 0.000 0.896 139 L HN 0.255 nan 8.230 nan 0.000 0.432 140 K N -0.485 120.039 120.400 0.208 0.000 2.032 140 K HA -0.245 4.078 4.320 0.006 0.000 0.209 140 K C 2.046 178.702 176.600 0.093 0.000 1.048 140 K CA 1.403 57.807 56.287 0.194 0.000 0.927 140 K CB -0.003 32.594 32.500 0.162 0.000 0.712 140 K HN 0.293 nan 8.250 nan 0.000 0.441 141 Q N 0.585 120.420 119.800 0.059 0.000 2.197 141 Q HA -0.176 4.167 4.340 0.006 0.000 0.207 141 Q C 2.010 178.026 176.000 0.027 0.000 0.984 141 Q CA 1.603 57.428 55.803 0.036 0.000 0.869 141 Q CB -0.274 28.476 28.738 0.021 0.000 0.906 141 Q HN 0.638 nan 8.270 nan 0.000 0.426 142 I N -4.672 115.909 120.570 0.019 0.000 3.684 142 I HA 0.316 4.489 4.170 0.006 0.000 0.304 142 I C 0.989 177.115 176.117 0.015 0.000 1.278 142 I CA 0.739 62.044 61.300 0.008 0.000 1.272 142 I CB 0.068 38.059 38.000 -0.015 0.000 1.029 142 I HN 0.122 nan 8.210 nan 0.000 0.458 143 G N 0.781 109.600 108.800 0.033 0.000 2.144 143 G HA2 0.080 4.043 3.960 0.006 0.000 0.218 143 G HA3 0.080 4.043 3.960 0.006 0.000 0.218 143 G C 0.647 175.571 174.900 0.039 0.000 0.988 143 G CA -0.226 44.897 45.100 0.039 0.000 0.659 143 G HN 1.480 nan 8.290 nan 0.000 0.522 144 G N -0.699 108.118 108.800 0.027 0.000 2.760 144 G HA2 0.167 4.130 3.960 0.006 0.000 0.246 144 G HA3 0.167 4.130 3.960 0.006 0.000 0.246 144 G C -0.713 174.106 174.900 -0.135 0.000 1.359 144 G CA 0.243 45.315 45.100 -0.046 0.000 0.861 144 G HN 0.702 nan 8.290 nan 0.000 0.541 145 P HA -0.087 nan 4.420 nan 0.000 0.216 145 P C 1.447 178.705 177.300 -0.069 0.000 1.153 145 P CA 2.101 65.093 63.100 -0.180 0.000 0.858 145 P CB -0.062 31.517 31.700 -0.201 0.000 0.789 146 E N -0.372 119.806 120.200 -0.037 0.000 2.110 146 E HA -0.132 4.222 4.350 0.006 0.000 0.193 146 E C 2.231 178.828 176.600 -0.006 0.000 0.988 146 E CA 1.467 57.862 56.400 -0.007 0.000 0.804 146 E CB -0.415 29.291 29.700 0.009 0.000 0.745 146 E HN 0.233 nan 8.360 nan 0.000 0.458 147 S N 0.606 116.300 115.700 -0.010 0.000 2.414 147 S HA -0.088 4.385 4.470 0.006 0.000 0.227 147 S C 2.008 176.603 174.600 -0.009 0.000 1.022 147 S CA 0.306 58.504 58.200 -0.003 0.000 0.958 147 S CB -0.039 63.164 63.200 0.005 0.000 0.797 147 S HN 0.191 nan 8.310 nan 0.000 0.493 148 L N 2.323 123.526 121.223 -0.033 0.000 2.042 148 L HA -0.006 4.338 4.340 0.006 0.000 0.210 148 L C 2.376 179.236 176.870 -0.015 0.000 1.076 148 L CA 2.146 56.962 54.840 -0.039 0.000 0.749 148 L CB -0.874 41.134 42.059 -0.085 0.000 0.893 148 L HN 0.301 nan 8.230 nan 0.000 0.432 149 K N -0.107 120.286 120.400 -0.011 0.000 2.032 149 K HA -0.295 4.029 4.320 0.006 0.000 0.209 149 K C 2.337 178.945 176.600 0.014 0.000 1.048 149 K CA 2.080 58.371 56.287 0.007 0.000 0.927 149 K CB -0.223 32.285 32.500 0.014 0.000 0.712 149 K HN 0.399 nan 8.250 nan 0.000 0.441 150 K N 0.496 120.903 120.400 0.012 0.000 2.044 150 K HA -0.183 4.140 4.320 0.006 0.000 0.210 150 K C 1.807 178.422 176.600 0.024 0.000 1.049 150 K CA 1.862 58.158 56.287 0.016 0.000 0.927 150 K CB 0.034 32.542 32.500 0.014 0.000 0.713 150 K HN 0.120 nan 8.250 nan 0.000 0.443 151 E N 0.757 120.978 120.200 0.034 0.000 2.152 151 E HA -0.130 4.223 4.350 0.006 0.000 0.192 151 E C 2.104 178.754 176.600 0.082 0.000 0.983 151 E CA 0.851 57.288 56.400 0.062 0.000 0.818 151 E CB -0.125 29.624 29.700 0.081 0.000 0.758 151 E HN 0.417 nan 8.360 nan 0.000 0.467 152 L N 0.579 121.846 121.223 0.073 0.000 2.141 152 L HA -0.101 4.242 4.340 0.006 0.000 0.209 152 L C 2.488 179.370 176.870 0.021 0.000 1.094 152 L CA 0.844 55.727 54.840 0.072 0.000 0.763 152 L CB -0.304 41.788 42.059 0.055 0.000 0.908 152 L HN 0.007 nan 8.230 nan 0.000 0.437 153 R N 0.656 121.165 120.500 0.015 0.000 2.115 153 R HA -0.113 4.230 4.340 0.006 0.000 0.230 153 R C 2.121 178.416 176.300 -0.009 0.000 1.111 153 R CA 0.953 57.053 56.100 -0.000 0.000 0.976 153 R CB -0.324 29.977 30.300 0.003 0.000 0.870 153 R HN 0.411 nan 8.270 nan 0.000 0.445 154 K N 0.906 121.306 120.400 -0.000 0.000 2.209 154 K HA -0.099 4.224 4.320 0.006 0.000 0.204 154 K C 1.861 178.440 176.600 -0.036 0.000 1.048 154 K CA 1.219 57.501 56.287 -0.009 0.000 0.940 154 K CB -0.207 32.297 32.500 0.007 0.000 0.729 154 K HN 0.254 nan 8.250 nan 0.000 0.451 155 I N -3.349 117.185 120.570 -0.059 0.000 3.812 155 I HA 0.315 4.489 4.170 0.006 0.000 0.320 155 I C 0.765 176.806 176.117 -0.127 0.000 1.276 155 I CA 0.282 61.498 61.300 -0.141 0.000 1.164 155 I CB 0.518 38.332 38.000 -0.309 0.000 1.009 155 I HN 0.132 nan 8.210 nan 0.000 0.431 156 G N 0.915 109.669 108.800 -0.076 0.000 2.134 156 G HA2 -0.248 3.715 3.960 0.006 0.000 0.209 156 G HA3 -0.248 3.715 3.960 0.006 0.000 0.209 156 G C -0.323 174.544 174.900 -0.055 0.000 0.993 156 G CA 0.105 45.167 45.100 -0.063 0.000 0.669 156 G HN 0.548 nan 8.290 nan 0.000 0.519 157 D N 0.477 120.851 120.400 -0.043 0.000 2.454 157 D HA 0.460 5.104 4.640 0.006 0.000 0.225 157 D C 1.162 177.454 176.300 -0.014 0.000 1.081 157 D CA -0.588 53.394 54.000 -0.029 0.000 0.864 157 D CB 0.691 41.481 40.800 -0.018 0.000 1.040 157 D HN 0.152 nan 8.370 nan 0.000 0.517 158 E N 2.291 122.480 120.200 -0.018 0.000 2.478 158 E HA -0.025 4.328 4.350 0.006 0.000 0.194 158 E C 1.563 178.162 176.600 -0.002 0.000 1.045 158 E CA 0.205 56.599 56.400 -0.011 0.000 0.868 158 E CB 0.884 30.573 29.700 -0.018 0.000 0.885 158 E HN 0.458 nan 8.360 nan 0.000 0.505 159 V N -0.096 119.819 119.914 0.002 0.000 2.672 159 V HA 0.064 4.187 4.120 0.006 0.000 0.242 159 V C 0.838 176.966 176.094 0.056 0.000 1.059 159 V CA 0.672 62.982 62.300 0.016 0.000 1.081 159 V CB 0.088 31.912 31.823 0.002 0.000 0.752 159 V HN -0.037 nan 8.190 nan 0.000 0.472 160 T N 3.395 117.991 114.554 0.069 0.000 2.867 160 T HA 0.080 4.433 4.350 0.006 0.000 0.297 160 T C 0.220 175.010 174.700 0.150 0.000 0.989 160 T CA 0.478 62.658 62.100 0.133 0.000 1.159 160 T CB -0.380 68.512 68.868 0.040 0.000 0.928 160 T HN 0.541 nan 8.240 nan 0.000 0.538 161 N N 4.667 123.527 118.700 0.266 0.000 2.886 161 N HA 0.196 4.940 4.740 0.006 0.000 0.285 161 N C -2.838 172.831 175.510 0.264 0.000 1.706 161 N CA -1.425 51.737 53.050 0.187 0.000 0.904 161 N CB 1.206 39.748 38.487 0.092 0.000 1.224 161 N HN 0.323 nan 8.380 nan 0.000 0.488 162 P HA 0.138 nan 4.420 nan 0.000 0.271 162 P C 0.234 177.600 177.300 0.110 0.000 1.220 162 P CA 0.166 63.428 63.100 0.270 0.000 0.768 162 P CB 1.313 33.065 31.700 0.086 0.000 0.848 163 E N 2.228 122.473 120.200 0.075 0.000 2.475 163 E HA 0.149 4.502 4.350 0.006 0.000 0.205 163 E C 0.361 176.964 176.600 0.006 0.000 0.822 163 E CA 0.416 56.831 56.400 0.025 0.000 1.240 163 E CB 0.567 30.278 29.700 0.017 0.000 1.222 163 E HN 0.417 nan 8.360 nan 0.000 0.581 164 R N 0.138 120.646 120.500 0.013 0.000 2.803 164 R HA 0.453 4.796 4.340 0.006 0.000 0.276 164 R C -0.626 175.676 176.300 0.004 0.000 0.978 164 R CA -0.774 55.351 56.100 0.042 0.000 0.939 164 R CB 1.402 31.749 30.300 0.078 0.000 1.179 164 R HN -0.146 nan 8.270 nan 0.000 0.472 165 F N 0.483 120.462 119.950 0.049 0.000 2.553 165 F HA -0.022 4.507 4.527 0.004 0.000 0.356 165 F C 0.976 176.804 175.800 0.046 0.000 1.142 165 F CA 0.418 58.445 58.000 0.046 0.000 1.322 165 F CB 0.393 39.411 39.000 0.031 0.000 1.126 165 F HN 0.602 nan 8.300 nan 0.000 0.599 166 C N 3.121 122.568 119.300 0.245 0.000 3.896 166 C HA -0.144 4.320 4.460 0.006 0.000 0.300 166 C C -0.972 174.085 174.990 0.111 0.000 1.322 166 C CA -0.726 58.386 59.018 0.157 0.000 2.130 166 C CB -2.321 25.501 27.740 0.136 0.000 1.363 166 C HN 0.639 nan 8.230 nan 0.000 0.642 167 P HA -0.115 nan 4.420 nan 0.000 0.220 167 P C 0.888 178.186 177.300 -0.005 0.000 1.144 167 P CA 2.446 65.576 63.100 0.050 0.000 0.800 167 P CB 0.278 32.022 31.700 0.074 0.000 0.772 168 E N -3.925 116.283 120.200 0.013 0.000 1.175 168 E HA 0.069 4.422 4.350 0.006 0.000 0.203 168 E C 0.444 177.074 176.600 0.051 0.000 0.916 168 E CA -0.032 56.387 56.400 0.032 0.000 0.885 168 E CB -0.554 29.186 29.700 0.068 0.000 4.771 168 E HN -0.026 nan 8.360 nan 0.000 0.605 169 L N 2.070 123.324 121.223 0.050 0.000 3.429 169 L HA 0.315 4.658 4.340 0.006 0.000 0.311 169 L C 0.822 177.720 176.870 0.048 0.000 1.274 169 L CA 0.267 55.140 54.840 0.055 0.000 1.037 169 L CB 0.441 42.534 42.059 0.057 0.000 1.433 169 L HN 0.198 nan 8.230 nan 0.000 0.614 170 N N 1.049 119.770 118.700 0.035 0.000 2.299 170 N HA -0.035 4.708 4.740 0.006 0.000 0.187 170 N C -0.214 175.305 175.510 0.015 0.000 1.099 170 N CA 0.135 53.198 53.050 0.022 0.000 0.867 170 N CB 0.864 39.353 38.487 0.004 0.000 0.974 170 N HN 0.419 nan 8.380 nan 0.000 0.477 171 E N -1.257 118.957 120.200 0.023 0.000 2.347 171 E HA 0.306 4.659 4.350 0.006 0.000 0.285 171 E C -1.136 175.481 176.600 0.027 0.000 0.925 171 E CA -0.909 55.498 56.400 0.012 0.000 0.779 171 E CB 1.492 31.210 29.700 0.031 0.000 1.233 171 E HN -0.199 nan 8.360 nan 0.000 0.414 172 V N 2.976 122.869 119.914 -0.034 0.000 3.165 172 V HA 0.307 4.431 4.120 0.006 0.000 0.231 172 V C 0.412 176.469 176.094 -0.062 0.000 1.365 172 V CA 1.032 63.296 62.300 -0.059 0.000 1.286 172 V CB 0.139 31.904 31.823 -0.095 0.000 1.081 172 V HN 0.722 nan 8.190 nan 0.000 0.477 173 N N 0.128 118.776 118.700 -0.088 0.000 1.968 173 N HA 0.296 5.039 4.740 0.006 0.000 0.151 173 N C -2.450 172.909 175.510 -0.251 0.000 1.344 173 N CA -0.556 52.395 53.050 -0.165 0.000 1.057 173 N CB 0.192 38.602 38.487 -0.129 0.000 1.232 173 N HN 0.220 nan 8.380 nan 0.000 0.355 174 P HA 0.081 nan 4.420 nan 0.000 0.272 174 P C -0.641 176.581 177.300 -0.130 0.000 1.223 174 P CA 0.233 63.208 63.100 -0.208 0.000 0.784 174 P CB 0.478 32.061 31.700 -0.195 0.000 0.923 175 G N 2.058 110.790 108.800 -0.112 0.000 3.741 175 G HA2 0.044 4.008 3.960 0.006 0.000 0.263 175 G HA3 0.044 4.008 3.960 0.006 0.000 0.263 175 G C 0.275 175.109 174.900 -0.109 0.000 1.175 175 G CA -0.226 44.798 45.100 -0.127 0.000 1.642 175 G HN 0.371 nan 8.290 nan 0.000 0.644 176 E N -0.049 120.085 120.200 -0.111 0.000 2.374 176 E HA 0.122 4.476 4.350 0.006 0.000 0.260 176 E C 1.180 177.719 176.600 -0.103 0.000 1.101 176 E CA 0.177 56.523 56.400 -0.091 0.000 0.907 176 E CB 1.323 30.975 29.700 -0.081 0.000 1.014 176 E HN 0.313 nan 8.360 nan 0.000 0.427 177 T N -1.674 112.831 114.554 -0.081 0.000 3.054 177 T HA -0.013 4.340 4.350 0.006 0.000 0.255 177 T C 0.482 175.134 174.700 -0.081 0.000 1.035 177 T CA -0.550 61.503 62.100 -0.079 0.000 0.941 177 T CB 0.285 69.121 68.868 -0.054 0.000 1.026 177 T HN 0.276 nan 8.240 nan 0.000 0.533 178 Q N 1.597 121.346 119.800 -0.085 0.000 2.352 178 Q HA 0.179 4.522 4.340 0.006 0.000 0.260 178 Q C -0.420 175.471 176.000 -0.183 0.000 0.976 178 Q CA -0.143 55.608 55.803 -0.088 0.000 0.881 178 Q CB 0.232 28.936 28.738 -0.057 0.000 1.235 178 Q HN 0.332 nan 8.270 nan 0.000 0.419 179 D N 0.462 120.733 120.400 -0.214 0.000 2.737 179 D HA -0.154 4.489 4.640 0.006 0.000 0.233 179 D C -0.326 175.256 176.300 -1.196 0.000 1.155 179 D CA 1.674 55.271 54.000 -0.671 0.000 0.667 179 D CB -1.396 39.097 40.800 -0.511 0.000 1.060 179 D HN 0.824 nan 8.370 nan 0.000 0.427 180 T N -4.241 110.012 114.554 -0.503 0.000 2.942 180 T HA 0.725 5.079 4.350 0.006 0.000 0.289 180 T C -0.025 174.786 174.700 0.185 0.000 1.044 180 T CA -0.463 61.505 62.100 -0.219 0.000 1.023 180 T CB 3.288 72.085 68.868 -0.118 0.000 1.123 180 T HN 0.038 nan 8.240 nan 0.000 0.512 181 S N -0.399 115.450 115.700 0.248 0.000 2.790 181 S HA 0.826 5.300 4.470 0.006 0.000 0.292 181 S C -0.958 173.750 174.600 0.180 0.000 1.197 181 S CA -0.305 58.037 58.200 0.237 0.000 0.851 181 S CB 1.240 64.616 63.200 0.293 0.000 1.217 181 S HN 1.382 nan 8.310 nan 0.000 0.526 182 T N -0.811 113.819 114.554 0.127 0.000 2.924 182 T HA 0.768 5.121 4.350 0.006 0.000 0.291 182 T C 1.220 175.963 174.700 0.071 0.000 1.045 182 T CA -0.103 62.069 62.100 0.120 0.000 1.015 182 T CB 1.147 70.042 68.868 0.045 0.000 1.103 182 T HN 0.908 nan 8.240 nan 0.000 0.496 183 A N 1.129 123.984 122.820 0.060 0.000 1.892 183 A HA -0.104 4.219 4.320 0.006 0.000 0.218 183 A C 2.422 180.027 177.584 0.036 0.000 1.188 183 A CA 1.853 53.917 52.037 0.046 0.000 0.631 183 A CB -0.932 18.100 19.000 0.054 0.000 0.822 183 A HN 0.934 nan 8.150 nan 0.000 0.447 184 R N -0.542 119.875 120.500 -0.139 0.000 2.094 184 R HA -0.179 4.164 4.340 0.006 0.000 0.239 184 R C 2.392 178.542 176.300 -0.250 0.000 1.137 184 R CA 1.675 57.466 56.100 -0.515 0.000 0.943 184 R CB -0.466 29.403 30.300 -0.719 0.000 0.850 184 R HN 0.480 nan 8.270 nan 0.000 0.433 185 A N 1.014 123.755 122.820 -0.131 0.000 1.902 185 A HA -0.138 4.186 4.320 0.006 0.000 0.217 185 A C 2.265 179.838 177.584 -0.018 0.000 1.181 185 A CA 1.229 53.227 52.037 -0.066 0.000 0.623 185 A CB -0.573 18.412 19.000 -0.026 0.000 0.818 185 A HN 0.337 nan 8.150 nan 0.000 0.443 186 L N -0.191 121.039 121.223 0.011 0.000 2.042 186 L HA -0.179 4.164 4.340 0.006 0.000 0.210 186 L C 2.739 179.636 176.870 0.046 0.000 1.076 186 L CA 1.667 56.523 54.840 0.028 0.000 0.749 186 L CB -0.696 41.384 42.059 0.034 0.000 0.893 186 L HN 0.470 nan 8.230 nan 0.000 0.432 187 V N -2.342 117.617 119.914 0.076 0.000 2.453 187 V HA -0.202 3.921 4.120 0.006 0.000 0.247 187 V C 2.290 178.432 176.094 0.081 0.000 1.048 187 V CA 2.261 64.627 62.300 0.111 0.000 1.049 187 V CB -0.573 31.387 31.823 0.228 0.000 0.672 187 V HN 0.414 nan 8.190 nan 0.000 0.457 188 T N 0.973 115.554 114.554 0.043 0.000 2.708 188 T HA -0.147 4.207 4.350 0.006 0.000 0.266 188 T C 2.108 176.800 174.700 -0.013 0.000 1.037 188 T CA 2.145 64.248 62.100 0.004 0.000 1.146 188 T CB -0.480 68.359 68.868 -0.048 0.000 0.865 188 T HN 0.638 nan 8.240 nan 0.000 0.435 189 S N 1.403 117.103 115.700 0.001 0.000 2.355 189 S HA -0.025 4.449 4.470 0.006 0.000 0.222 189 S C 1.958 176.636 174.600 0.131 0.000 1.031 189 S CA 0.683 58.900 58.200 0.029 0.000 0.993 189 S CB -0.560 62.689 63.200 0.081 0.000 0.859 189 S HN 0.267 nan 8.310 nan 0.000 0.453 190 L N 2.423 123.722 121.223 0.126 0.000 1.989 190 L HA -0.092 4.252 4.340 0.006 0.000 0.211 190 L C 2.373 179.316 176.870 0.122 0.000 1.071 190 L CA 1.870 56.797 54.840 0.144 0.000 0.749 190 L CB -0.683 41.424 42.059 0.080 0.000 0.890 190 L HN 0.164 nan 8.230 nan 0.000 0.431 191 R N -0.593 119.944 120.500 0.062 0.000 2.096 191 R HA -0.226 4.117 4.340 0.006 0.000 0.240 191 R C 2.162 178.473 176.300 0.018 0.000 1.139 191 R CA 1.725 57.845 56.100 0.034 0.000 0.952 191 R CB -0.572 29.739 30.300 0.018 0.000 0.854 191 R HN 0.554 nan 8.270 nan 0.000 0.436 192 A N 0.122 122.915 122.820 -0.044 0.000 1.917 192 A HA -0.194 4.130 4.320 0.006 0.000 0.219 192 A C 1.921 179.408 177.584 -0.162 0.000 1.182 192 A CA 1.570 53.508 52.037 -0.164 0.000 0.633 192 A CB -0.614 18.187 19.000 -0.330 0.000 0.819 192 A HN 0.394 nan 8.150 nan 0.000 0.448 193 F N -0.692 119.268 119.950 0.017 0.000 2.220 193 F HA 0.191 4.721 4.527 0.005 0.000 0.290 193 F C 2.770 178.593 175.800 0.039 0.000 1.080 193 F CA 0.723 58.738 58.000 0.025 0.000 1.318 193 F CB -0.702 38.313 39.000 0.025 0.000 1.063 193 F HN 0.219 nan 8.300 nan 0.000 0.498 194 A N -0.905 122.061 122.820 0.243 0.000 1.968 194 A HA -0.016 4.308 4.320 0.006 0.000 0.217 194 A C 1.724 179.395 177.584 0.145 0.000 1.169 194 A CA 1.550 53.696 52.037 0.182 0.000 0.638 194 A CB -0.282 18.819 19.000 0.167 0.000 0.812 194 A HN 0.306 nan 8.150 nan 0.000 0.446 195 L N -2.095 119.190 121.223 0.103 0.000 3.017 195 L HA 0.295 4.638 4.340 0.006 0.000 0.265 195 L C 1.229 178.128 176.870 0.048 0.000 1.128 195 L CA 0.566 55.454 54.840 0.081 0.000 0.984 195 L CB -0.633 41.460 42.059 0.058 0.000 1.464 195 L HN 0.379 nan 8.230 nan 0.000 0.556 196 E N -0.316 119.899 120.200 0.025 0.000 3.310 196 E HA 0.150 4.503 4.350 0.006 0.000 0.428 196 E C -0.206 176.393 176.600 -0.001 0.000 0.365 196 E CA -0.294 56.106 56.400 -0.000 0.000 2.592 196 E CB 0.489 30.172 29.700 -0.029 0.000 2.230 196 E HN 0.017 nan 8.360 nan 0.000 0.451 197 D N -0.352 120.032 120.400 -0.026 0.000 2.599 197 D HA 0.079 4.722 4.640 0.006 0.000 0.249 197 D C 0.325 176.609 176.300 -0.028 0.000 1.313 197 D CA 0.057 54.048 54.000 -0.015 0.000 0.815 197 D CB 0.622 41.413 40.800 -0.016 0.000 1.077 197 D HN -0.001 nan 8.370 nan 0.000 0.492 198 K N 0.257 120.616 120.400 -0.067 0.000 2.504 198 K HA 0.150 4.473 4.320 0.006 0.000 0.195 198 K C 0.802 177.453 176.600 0.085 0.000 1.036 198 K CA 0.344 56.589 56.287 -0.071 0.000 0.984 198 K CB 0.686 32.974 32.500 -0.352 0.000 0.788 198 K HN 0.259 nan 8.250 nan 0.000 0.488 199 L N 1.317 122.602 121.223 0.103 0.000 2.393 199 L HA 0.377 4.721 4.340 0.006 0.000 0.260 199 L C -2.448 174.464 176.870 0.068 0.000 1.002 199 L CA -2.289 52.623 54.840 0.120 0.000 0.818 199 L CB 2.663 44.820 42.059 0.163 0.000 1.369 199 L HN -0.167 nan 8.230 nan 0.000 0.412 200 P HA 0.089 nan 4.420 nan 0.000 0.274 200 P C 0.379 177.696 177.300 0.029 0.000 1.246 200 P CA -0.413 62.707 63.100 0.033 0.000 0.795 200 P CB 1.123 32.839 31.700 0.026 0.000 1.006 201 S N 0.355 116.065 115.700 0.016 0.000 2.402 201 S HA -0.168 4.305 4.470 0.006 0.000 0.229 201 S C 1.437 176.032 174.600 -0.007 0.000 1.021 201 S CA 1.018 59.224 58.200 0.009 0.000 0.974 201 S CB -0.933 62.268 63.200 0.002 0.000 0.800 201 S HN 0.510 nan 8.310 nan 0.000 0.484 202 E N 1.519 121.711 120.200 -0.013 0.000 2.150 202 E HA -0.065 4.288 4.350 0.006 0.000 0.193 202 E C 2.123 178.696 176.600 -0.044 0.000 0.985 202 E CA 0.983 57.363 56.400 -0.034 0.000 0.814 202 E CB -0.093 29.588 29.700 -0.031 0.000 0.752 202 E HN 0.633 nan 8.360 nan 0.000 0.466 203 K N 0.764 121.155 120.400 -0.014 0.000 2.031 203 K HA -0.047 4.276 4.320 0.006 0.000 0.205 203 K C 2.177 178.777 176.600 -0.000 0.000 1.049 203 K CA 0.617 56.902 56.287 -0.003 0.000 0.939 203 K CB -0.114 32.410 32.500 0.039 0.000 0.717 203 K HN -0.022 nan 8.250 nan 0.000 0.438 204 R N 1.469 121.986 120.500 0.030 0.000 2.159 204 R HA -0.244 4.099 4.340 0.006 0.000 0.249 204 R C 2.234 178.528 176.300 -0.010 0.000 1.136 204 R CA 2.209 58.334 56.100 0.042 0.000 0.951 204 R CB -0.419 29.913 30.300 0.053 0.000 0.876 204 R HN 0.373 nan 8.270 nan 0.000 0.440 205 E N 0.471 120.637 120.200 -0.056 0.000 2.085 205 E HA -0.218 4.136 4.350 0.006 0.000 0.194 205 E C 2.152 178.617 176.600 -0.224 0.000 0.994 205 E CA 1.372 57.701 56.400 -0.118 0.000 0.801 205 E CB -0.251 29.375 29.700 -0.124 0.000 0.743 205 E HN 0.320 nan 8.360 nan 0.000 0.453 206 L N 0.458 121.503 121.223 -0.296 0.000 2.012 206 L HA -0.217 4.126 4.340 0.006 0.000 0.210 206 L C 2.589 179.107 176.870 -0.586 0.000 1.073 206 L CA 0.684 55.135 54.840 -0.648 0.000 0.748 206 L CB -0.466 41.151 42.059 -0.736 0.000 0.891 206 L HN 0.176 nan 8.230 nan 0.000 0.431 207 L N -0.029 121.115 121.223 -0.131 0.000 2.017 207 L HA -0.185 4.158 4.340 0.006 0.000 0.208 207 L C 2.328 179.269 176.870 0.119 0.000 1.073 207 L CA 1.731 56.654 54.840 0.139 0.000 0.745 207 L CB -0.330 41.815 42.059 0.142 0.000 0.894 207 L HN 0.083 nan 8.230 nan 0.000 0.432 208 I N -0.305 120.295 120.570 0.051 0.000 2.226 208 I HA -0.282 3.891 4.170 0.006 0.000 0.245 208 I C 2.219 178.356 176.117 0.034 0.000 1.100 208 I CA 1.690 63.050 61.300 0.100 0.000 1.374 208 I CB -0.467 37.596 38.000 0.105 0.000 1.057 208 I HN 0.399 nan 8.210 nan 0.000 0.413 209 D N 0.378 120.715 120.400 -0.106 0.000 2.123 209 D HA -0.246 4.397 4.640 0.006 0.000 0.196 209 D C 2.082 178.364 176.300 -0.031 0.000 0.992 209 D CA 1.481 55.396 54.000 -0.143 0.000 0.833 209 D CB -0.075 40.562 40.800 -0.271 0.000 0.954 209 D HN 0.247 nan 8.370 nan 0.000 0.455 210 W N 0.413 121.717 121.300 0.006 0.000 2.358 210 W HA -0.075 4.588 4.660 0.006 0.000 0.303 210 W C 2.331 178.851 176.519 0.002 0.000 1.208 210 W CA 0.630 57.976 57.345 0.001 0.000 1.274 210 W CB -0.910 28.551 29.460 0.002 0.000 1.138 210 W HN 0.221 nan 8.180 nan 0.000 0.515 211 M N -0.014 119.741 119.600 0.259 0.000 2.254 211 M HA -0.146 4.338 4.480 0.006 0.000 0.265 211 M C 1.925 178.308 176.300 0.138 0.000 1.066 211 M CA 1.446 56.847 55.300 0.170 0.000 1.123 211 M CB -0.547 32.152 32.600 0.165 0.000 1.388 211 M HN -0.138 nan 8.290 nan 0.000 0.425 212 K N 0.296 120.777 120.400 0.134 0.000 2.147 212 K HA -0.103 4.221 4.320 0.006 0.000 0.205 212 K C 1.361 178.004 176.600 0.071 0.000 1.049 212 K CA 1.014 57.364 56.287 0.105 0.000 0.936 212 K CB -0.103 32.428 32.500 0.052 0.000 0.722 212 K HN 0.345 nan 8.250 nan 0.000 0.446 213 R N 1.206 121.748 120.500 0.070 0.000 2.515 213 R HA 0.090 4.433 4.340 0.006 0.000 0.294 213 R C -0.111 176.194 176.300 0.009 0.000 1.021 213 R CA -0.397 55.731 56.100 0.046 0.000 1.081 213 R CB -0.113 30.224 30.300 0.062 0.000 1.263 213 R HN 0.103 nan 8.270 nan 0.000 0.557 214 N N 1.466 120.174 118.700 0.013 0.000 2.356 214 N HA -0.102 4.642 4.740 0.006 0.000 0.252 214 N C 1.157 176.612 175.510 -0.092 0.000 1.241 214 N CA 0.732 53.755 53.050 -0.046 0.000 0.861 214 N CB 1.098 39.581 38.487 -0.005 0.000 1.075 214 N HN 0.127 nan 8.380 nan 0.000 0.461 215 T N -1.661 112.778 114.554 -0.191 0.000 3.044 215 T HA -0.019 4.334 4.350 0.006 0.000 0.250 215 T C 1.312 175.974 174.700 -0.064 0.000 1.081 215 T CA 0.944 62.948 62.100 -0.159 0.000 1.040 215 T CB -0.422 68.267 68.868 -0.298 0.000 0.962 215 T HN 0.561 nan 8.240 nan 0.000 0.506 216 T N -2.229 112.293 114.554 -0.052 0.000 3.069 216 T HA 0.394 4.748 4.350 0.006 0.000 0.252 216 T C 1.635 176.329 174.700 -0.009 0.000 1.053 216 T CA 0.313 62.407 62.100 -0.009 0.000 0.964 216 T CB 0.059 68.929 68.868 0.004 0.000 1.005 216 T HN 0.370 nan 8.240 nan 0.000 0.532 217 G N 0.448 109.240 108.800 -0.012 0.000 3.575 217 G HA2 0.213 4.176 3.960 0.006 0.000 0.273 217 G HA3 0.213 4.176 3.960 0.006 0.000 0.273 217 G C 0.603 175.500 174.900 -0.005 0.000 1.053 217 G CA -0.243 44.850 45.100 -0.011 0.000 0.803 217 G HN 0.284 nan 8.290 nan 0.000 0.528 218 D N 1.510 121.911 120.400 0.002 0.000 2.178 218 D HA -0.059 4.585 4.640 0.006 0.000 0.201 218 D C 2.421 178.723 176.300 0.003 0.000 0.980 218 D CA 1.161 55.165 54.000 0.007 0.000 0.842 218 D CB 0.156 40.964 40.800 0.013 0.000 0.948 218 D HN 0.358 nan 8.370 nan 0.000 0.472 219 A N -0.766 122.056 122.820 0.004 0.000 2.275 219 A HA 0.225 4.548 4.320 0.006 0.000 0.212 219 A C 1.221 178.797 177.584 -0.014 0.000 1.201 219 A CA 0.088 52.127 52.037 0.003 0.000 0.843 219 A CB 0.119 19.132 19.000 0.021 0.000 0.873 219 A HN 0.045 nan 8.150 nan 0.000 0.492 220 L N -1.555 119.653 121.223 -0.025 0.000 2.665 220 L HA 0.424 4.767 4.340 0.006 0.000 0.201 220 L C 1.961 178.803 176.870 -0.046 0.000 1.805 220 L CA -0.039 54.773 54.840 -0.047 0.000 3.015 220 L CB -0.628 41.396 42.059 -0.060 0.000 2.866 220 L HN 0.194 nan 8.230 nan 0.000 0.765 221 I N -0.087 120.456 120.570 -0.046 0.000 2.145 221 I HA -0.387 3.786 4.170 0.006 0.000 0.244 221 I C 2.618 178.716 176.117 -0.031 0.000 1.075 221 I CA 1.601 62.878 61.300 -0.039 0.000 1.332 221 I CB -0.345 37.635 38.000 -0.032 0.000 1.033 221 I HN 0.419 nan 8.210 nan 0.000 0.410 222 R N 0.601 121.092 120.500 -0.015 0.000 2.117 222 R HA -0.169 4.174 4.340 0.006 0.000 0.243 222 R C 2.227 178.512 176.300 -0.025 0.000 1.143 222 R CA 1.536 57.633 56.100 -0.005 0.000 0.968 222 R CB -0.479 29.828 30.300 0.012 0.000 0.863 222 R HN 0.409 nan 8.270 nan 0.000 0.444 223 A N 0.107 122.910 122.820 -0.029 0.000 2.239 223 A HA 0.037 4.361 4.320 0.006 0.000 0.209 223 A C 1.746 179.297 177.584 -0.055 0.000 1.171 223 A CA 1.235 53.251 52.037 -0.035 0.000 0.768 223 A CB -0.091 18.896 19.000 -0.022 0.000 0.790 223 A HN 0.450 nan 8.150 nan 0.000 0.478 224 G N -1.521 107.238 108.800 -0.068 0.000 3.228 224 G HA2 0.428 4.391 3.960 0.006 0.000 0.245 224 G HA3 0.428 4.391 3.960 0.006 0.000 0.245 224 G C 0.010 174.830 174.900 -0.133 0.000 1.051 224 G CA 0.174 45.222 45.100 -0.087 0.000 0.809 224 G HN 0.179 nan 8.290 nan 0.000 0.531 225 V N 1.347 121.169 119.914 -0.154 0.000 2.732 225 V HA 0.441 4.565 4.120 0.006 0.000 0.310 225 V C -1.977 173.889 176.094 -0.381 0.000 1.053 225 V CA -1.632 60.516 62.300 -0.254 0.000 0.957 225 V CB 2.266 34.010 31.823 -0.133 0.000 1.018 225 V HN 0.017 nan 8.190 nan 0.000 0.452 226 P HA 0.190 nan 4.420 nan 0.000 0.272 226 P C -0.856 176.178 177.300 -0.443 0.000 1.230 226 P CA -0.373 62.328 63.100 -0.665 0.000 0.788 226 P CB 0.364 31.472 31.700 -0.987 0.000 0.949 227 D N -0.310 119.974 120.400 -0.192 0.000 2.423 227 D HA 0.324 4.967 4.640 0.006 0.000 0.238 227 D C 1.438 177.808 176.300 0.117 0.000 1.142 227 D CA 1.744 55.724 54.000 -0.032 0.000 0.884 227 D CB -0.023 40.774 40.800 -0.004 0.000 1.199 227 D HN 0.625 nan 8.370 nan 0.000 0.438 228 G N 1.607 110.499 108.800 0.153 0.000 2.212 228 G HA2 -0.273 3.691 3.960 0.006 0.000 0.266 228 G HA3 -0.273 3.691 3.960 0.006 0.000 0.266 228 G C -0.178 174.936 174.900 0.357 0.000 0.978 228 G CA 0.196 45.431 45.100 0.225 0.000 0.632 228 G HN 0.395 nan 8.290 nan 0.000 0.537 229 W N 2.099 123.426 121.300 0.046 0.000 2.272 229 W HA 0.622 5.285 4.660 0.006 0.000 0.318 229 W C 0.679 177.260 176.519 0.104 0.000 1.255 229 W CA -1.442 55.948 57.345 0.075 0.000 1.200 229 W CB 0.413 29.914 29.460 0.068 0.000 1.170 229 W HN 0.075 nan 8.180 nan 0.000 0.549 230 E N 1.396 121.796 120.200 0.334 0.000 2.384 230 E HA 0.250 4.604 4.350 0.006 0.000 0.266 230 E C -0.824 176.042 176.600 0.442 0.000 1.012 230 E CA 0.061 56.648 56.400 0.312 0.000 0.901 230 E CB 1.468 31.281 29.700 0.188 0.000 0.967 230 E HN 0.104 nan 8.360 nan 0.000 0.435 231 V N 1.888 122.007 119.914 0.342 0.000 2.623 231 V HA 0.415 4.538 4.120 0.006 0.000 0.304 231 V C -0.550 175.705 176.094 0.269 0.000 1.054 231 V CA -0.782 61.684 62.300 0.277 0.000 0.882 231 V CB 1.869 33.786 31.823 0.156 0.000 1.002 231 V HN 0.743 nan 8.190 nan 0.000 0.424 232 A N 4.417 127.416 122.820 0.299 0.000 2.276 232 A HA 0.857 5.181 4.320 0.006 0.000 0.316 232 A C -0.582 177.076 177.584 0.123 0.000 1.229 232 A CA -0.368 51.815 52.037 0.243 0.000 0.851 232 A CB 0.580 19.795 19.000 0.358 0.000 1.165 232 A HN 0.911 nan 8.150 nan 0.000 0.513 233 D N 1.444 121.897 120.400 0.089 0.000 2.602 233 D HA 0.519 5.163 4.640 0.006 0.000 0.236 233 D C -1.222 175.099 176.300 0.035 0.000 1.209 233 D CA -0.619 53.408 54.000 0.045 0.000 0.831 233 D CB 1.775 42.589 40.800 0.023 0.000 1.478 233 D HN 0.273 nan 8.370 nan 0.000 0.438 234 K N 0.577 120.986 120.400 0.015 0.000 2.426 234 K HA 0.441 4.765 4.320 0.006 0.000 0.254 234 K C -0.628 175.964 176.600 -0.013 0.000 0.936 234 K CA -0.360 55.929 56.287 0.004 0.000 0.801 234 K CB 1.619 34.122 32.500 0.004 0.000 1.139 234 K HN 0.579 nan 8.250 nan 0.000 0.424 235 T N -0.034 114.508 114.554 -0.019 0.000 2.902 235 T HA 0.821 5.175 4.350 0.006 0.000 0.280 235 T C 0.328 175.007 174.700 -0.034 0.000 0.992 235 T CA -0.639 61.437 62.100 -0.040 0.000 1.015 235 T CB 1.538 70.376 68.868 -0.049 0.000 1.044 235 T HN 0.589 nan 8.240 nan 0.000 0.520 236 G N -1.067 107.695 108.800 -0.062 0.000 2.696 236 G HA2 0.693 4.657 3.960 0.006 0.000 0.295 236 G HA3 0.693 4.657 3.960 0.006 0.000 0.295 236 G C -1.512 173.327 174.900 -0.102 0.000 1.398 236 G CA -0.764 44.314 45.100 -0.036 0.000 0.920 236 G HN 1.149 nan 8.290 nan 0.000 0.492 237 A N -0.010 122.782 122.820 -0.046 0.000 2.679 237 A HA 0.868 5.191 4.320 0.006 0.000 0.288 237 A C 0.065 177.674 177.584 0.042 0.000 1.160 237 A CA 0.318 52.324 52.037 -0.051 0.000 0.763 237 A CB 0.576 19.562 19.000 -0.024 0.000 1.270 237 A HN 1.989 nan 8.150 nan 0.000 0.417 241 Y N 0.069 120.407 120.300 0.063 0.000 4.032 241 Y HA -0.113 4.432 4.550 -0.008 0.000 0.230 241 Y C 1.514 177.477 175.900 0.105 0.000 1.202 241 Y CA 1.634 59.773 58.100 0.066 0.000 1.878 241 Y CB -1.659 36.828 38.460 0.046 0.000 1.586 241 Y HN 2.325 nan 8.280 nan 0.000 0.673 242 G N 0.289 109.208 108.800 0.199 0.000 2.321 242 G HA2 -0.328 3.635 3.960 0.006 0.000 0.287 242 G HA3 -0.328 3.635 3.960 0.006 0.000 0.287 242 G C 0.219 175.281 174.900 0.271 0.000 1.018 242 G CA 0.635 45.892 45.100 0.261 0.000 0.855 242 G HN 0.553 nan 8.290 nan 0.000 0.507 243 T N 0.056 114.747 114.554 0.227 0.000 2.799 243 T HA 0.477 4.830 4.350 0.006 0.000 0.296 243 T C 0.472 175.138 174.700 -0.056 0.000 0.947 243 T CA 0.298 62.478 62.100 0.133 0.000 1.141 243 T CB 1.095 70.052 68.868 0.149 0.000 0.891 243 T HN 0.542 nan 8.240 nan 0.000 0.533 244 R N 3.584 123.986 120.500 -0.163 0.000 2.518 244 R HA 0.395 4.738 4.340 0.006 0.000 0.296 244 R C -1.353 174.789 176.300 -0.262 0.000 1.080 244 R CA -0.620 55.233 56.100 -0.412 0.000 0.922 244 R CB 0.242 30.177 30.300 -0.608 0.000 1.184 244 R HN 0.475 nan 8.270 nan 0.000 0.445 245 N N 1.710 120.279 118.700 -0.218 0.000 2.381 245 N HA 0.497 5.241 4.740 0.006 0.000 0.294 245 N C -1.658 173.773 175.510 -0.132 0.000 1.216 245 N CA -0.639 52.313 53.050 -0.164 0.000 0.803 245 N CB 1.945 40.369 38.487 -0.104 0.000 1.372 245 N HN 0.490 nan 8.380 nan 0.000 0.500 246 D N 0.432 120.766 120.400 -0.110 0.000 2.871 246 D HA 0.357 5.001 4.640 0.006 0.000 0.209 246 D C -1.102 175.163 176.300 -0.059 0.000 1.292 246 D CA -0.432 53.522 54.000 -0.076 0.000 0.869 246 D CB 1.154 41.907 40.800 -0.078 0.000 1.663 246 D HN 0.495 nan 8.370 nan 0.000 0.557 247 I N -0.081 120.468 120.570 -0.034 0.000 2.603 247 I HA 1.003 5.176 4.170 0.006 0.000 0.300 247 I C -0.898 175.212 176.117 -0.012 0.000 1.017 247 I CA -0.772 60.515 61.300 -0.021 0.000 1.098 247 I CB 2.088 40.084 38.000 -0.006 0.000 1.279 247 I HN 0.400 nan 8.210 nan 0.000 0.437 248 A N 5.920 128.730 122.820 -0.018 0.000 2.606 248 A HA 0.839 5.163 4.320 0.006 0.000 0.293 248 A C -1.224 176.318 177.584 -0.070 0.000 1.082 248 A CA -0.667 51.357 52.037 -0.022 0.000 0.685 248 A CB 1.589 20.577 19.000 -0.020 0.000 1.284 248 A HN 0.739 nan 8.150 nan 0.000 0.408 249 I N 0.858 121.359 120.570 -0.116 0.000 2.474 249 I HA 0.522 4.696 4.170 0.006 0.000 0.294 249 I C -0.971 174.915 176.117 -0.385 0.000 1.005 249 I CA -0.457 60.642 61.300 -0.335 0.000 1.113 249 I CB 1.919 39.600 38.000 -0.531 0.000 1.289 249 I HN 0.465 nan 8.210 nan 0.000 0.436 250 I N 4.760 125.085 120.570 -0.409 0.000 2.439 250 I HA 0.215 4.389 4.170 0.006 0.000 0.283 250 I C -0.858 175.147 176.117 -0.187 0.000 1.023 250 I CA -0.358 60.870 61.300 -0.121 0.000 1.100 250 I CB 1.392 39.420 38.000 0.047 0.000 1.238 250 I HN 0.469 nan 8.210 nan 0.000 0.445 251 W N 8.801 130.151 121.300 0.083 0.000 2.365 251 W HA 0.214 4.878 4.660 0.006 0.000 0.371 251 W C -1.986 174.444 176.519 -0.148 0.000 1.006 251 W CA -1.476 55.859 57.345 -0.017 0.000 1.528 251 W CB 0.221 29.658 29.460 -0.037 0.000 1.497 251 W HN 0.219 nan 8.180 nan 0.000 0.367 255 K N 1.377 121.660 120.400 -0.194 0.000 2.207 255 K HA 0.588 4.912 4.320 0.006 0.000 0.255 255 K C 0.352 176.892 176.600 -0.100 0.000 0.941 255 K CA 0.013 56.231 56.287 -0.114 0.000 0.825 255 K CB 2.072 34.523 32.500 -0.082 0.000 1.119 255 K HN 0.375 nan 8.250 nan 0.000 0.430 256 G N 2.188 110.961 108.800 -0.045 0.000 2.632 256 G HA2 -0.204 3.759 3.960 0.006 0.000 0.224 256 G HA3 -0.204 3.759 3.960 0.006 0.000 0.224 256 G C -1.204 173.695 174.900 -0.002 0.000 1.341 256 G CA -0.659 44.428 45.100 -0.023 0.000 0.880 256 G HN 0.624 nan 8.290 nan 0.000 0.566 257 D N 2.686 123.076 120.400 -0.017 0.000 2.304 257 D HA 0.475 5.118 4.640 0.006 0.000 0.250 257 D C -1.383 174.871 176.300 -0.078 0.000 1.107 257 D CA -0.388 53.604 54.000 -0.013 0.000 0.885 257 D CB 1.171 41.961 40.800 -0.017 0.000 1.192 257 D HN 0.346 nan 8.370 nan 0.000 0.436 258 P HA 0.034 nan 4.420 nan 0.000 0.270 258 P C -0.354 176.795 177.300 -0.251 0.000 1.223 258 P CA -0.366 62.502 63.100 -0.388 0.000 0.785 258 P CB 0.844 32.031 31.700 -0.854 0.000 0.923 259 V N 2.060 121.832 119.914 -0.236 0.000 2.472 259 V HA 0.251 4.374 4.120 0.006 0.000 0.290 259 V C 0.451 176.429 176.094 -0.195 0.000 1.037 259 V CA -0.650 61.557 62.300 -0.155 0.000 0.908 259 V CB 1.760 33.543 31.823 -0.067 0.000 0.985 259 V HN 0.430 nan 8.190 nan 0.000 0.454 260 V N 7.313 127.139 119.914 -0.147 0.000 2.459 260 V HA 0.799 4.922 4.120 0.006 0.000 0.295 260 V C -1.140 174.907 176.094 -0.078 0.000 1.029 260 V CA -0.490 61.744 62.300 -0.111 0.000 0.874 260 V CB 1.522 33.297 31.823 -0.081 0.000 0.985 260 V HN 0.736 nan 8.190 nan 0.000 0.438 261 L N 6.591 127.781 121.223 -0.055 0.000 2.470 261 L HA 0.944 5.287 4.340 0.006 0.000 0.268 261 L C -0.348 176.511 176.870 -0.018 0.000 0.964 261 L CA -0.169 54.641 54.840 -0.050 0.000 0.839 261 L CB 1.692 43.715 42.059 -0.059 0.000 1.276 261 L HN 0.950 nan 8.230 nan 0.000 0.403 262 A N 4.832 127.656 122.820 0.006 0.000 2.303 262 A HA 0.801 5.125 4.320 0.006 0.000 0.320 262 A C -1.308 176.236 177.584 -0.067 0.000 1.192 262 A CA -0.513 51.515 52.037 -0.014 0.000 0.821 262 A CB 1.340 20.352 19.000 0.021 0.000 1.188 262 A HN 0.542 nan 8.150 nan 0.000 0.492 263 V N 4.579 124.429 119.914 -0.106 0.000 2.350 263 V HA 0.434 4.557 4.120 0.006 0.000 0.285 263 V C -0.309 175.644 176.094 -0.236 0.000 1.014 263 V CA -0.151 62.055 62.300 -0.157 0.000 0.831 263 V CB 0.755 32.505 31.823 -0.121 0.000 1.000 263 V HN 0.785 nan 8.190 nan 0.000 0.433 264 L N 4.096 125.083 121.223 -0.393 0.000 2.319 264 L HA 0.961 5.304 4.340 0.006 0.000 0.267 264 L C -0.070 176.380 176.870 -0.701 0.000 1.011 264 L CA -0.461 53.998 54.840 -0.635 0.000 0.818 264 L CB 2.368 43.798 42.059 -1.048 0.000 1.316 264 L HN 0.753 nan 8.230 nan 0.000 0.432 265 S N 0.085 115.494 115.700 -0.485 0.000 2.543 265 S HA 0.794 5.268 4.470 0.006 0.000 0.274 265 S C -0.931 173.782 174.600 0.189 0.000 1.149 265 S CA -0.560 57.585 58.200 -0.092 0.000 0.866 265 S CB 1.890 65.052 63.200 -0.063 0.000 1.111 265 S HN 0.816 nan 8.310 nan 0.000 0.457 266 S N 1.626 117.555 115.700 0.382 0.000 2.638 266 S HA 0.882 5.356 4.470 0.006 0.000 0.274 266 S C -0.986 173.763 174.600 0.249 0.000 1.157 266 S CA -1.116 57.275 58.200 0.318 0.000 0.826 266 S CB 1.709 65.107 63.200 0.330 0.000 1.139 266 S HN 1.001 nan 8.310 nan 0.000 0.474 267 R N -0.362 120.282 120.500 0.240 0.000 2.869 267 R HA 0.479 4.822 4.340 0.006 0.000 0.263 267 R C -0.032 176.411 176.300 0.238 0.000 1.066 267 R CA -0.872 55.351 56.100 0.205 0.000 0.960 267 R CB 0.795 31.201 30.300 0.176 0.000 1.221 267 R HN 0.659 nan 8.270 nan 0.000 0.474 268 D N 1.220 121.726 120.400 0.177 0.000 2.084 268 D HA -0.093 4.550 4.640 0.006 0.000 0.194 268 D C -0.119 176.299 176.300 0.197 0.000 0.990 268 D CA 1.647 55.754 54.000 0.178 0.000 0.826 268 D CB 0.340 41.203 40.800 0.105 0.000 0.971 268 D HN 0.127 nan 8.370 nan 0.000 0.453 269 K N 1.839 122.269 120.400 0.050 0.000 2.172 269 K HA 0.105 4.429 4.320 0.006 0.000 0.276 269 K C 0.929 177.267 176.600 -0.437 0.000 1.013 269 K CA -0.383 55.840 56.287 -0.106 0.000 0.913 269 K CB 2.111 34.564 32.500 -0.077 0.000 1.055 269 K HN -0.089 nan 8.250 nan 0.000 0.461 270 K N 1.919 121.790 120.400 -0.881 0.000 2.107 270 K HA -0.232 4.091 4.320 0.006 0.000 0.211 270 K C 0.660 176.940 176.600 -0.532 0.000 1.049 270 K CA 2.387 57.927 56.287 -1.245 0.000 0.927 270 K CB 0.120 32.197 32.500 -0.705 0.000 0.714 270 K HN 0.720 nan 8.250 nan 0.000 0.452 271 D N -0.579 119.646 120.400 -0.291 0.000 2.340 271 D HA 0.056 4.699 4.640 0.006 0.000 0.217 271 D C -0.001 176.236 176.300 -0.104 0.000 1.081 271 D CA -0.093 53.814 54.000 -0.155 0.000 0.842 271 D CB -0.128 40.608 40.800 -0.107 0.000 0.934 271 D HN 0.176 nan 8.370 nan 0.000 0.511 272 A N 0.794 123.555 122.820 -0.098 0.000 2.540 272 A HA 0.157 4.481 4.320 0.006 0.000 0.239 272 A C 0.400 177.975 177.584 -0.015 0.000 1.061 272 A CA -0.015 52.004 52.037 -0.029 0.000 0.758 272 A CB 0.180 19.193 19.000 0.021 0.000 0.991 272 A HN 0.160 nan 8.150 nan 0.000 0.502 273 K N 0.572 120.949 120.400 -0.038 0.000 2.154 273 K HA 0.446 4.769 4.320 0.006 0.000 0.264 273 K C -0.615 175.973 176.600 -0.020 0.000 1.008 273 K CA -0.039 56.179 56.287 -0.115 0.000 0.937 273 K CB 0.700 33.111 32.500 -0.148 0.000 1.002 273 K HN 0.709 nan 8.250 nan 0.000 0.469 274 Y N -1.376 118.945 120.300 0.036 0.000 2.534 274 Y HA 0.489 5.041 4.550 0.004 0.000 0.329 274 Y C -0.459 175.466 175.900 0.042 0.000 1.154 274 Y CA -1.535 56.590 58.100 0.041 0.000 1.192 274 Y CB 0.908 39.379 38.460 0.018 0.000 1.275 274 Y HN 0.349 nan 8.280 nan 0.000 0.491 275 D N 1.160 121.734 120.400 0.291 0.000 2.440 275 D HA 0.179 4.822 4.640 0.006 0.000 0.239 275 D C -0.189 176.186 176.300 0.126 0.000 1.084 275 D CA -0.329 53.802 54.000 0.218 0.000 0.843 275 D CB 1.152 42.148 40.800 0.325 0.000 1.097 275 D HN 0.681 nan 8.370 nan 0.000 0.531 276 D N 2.393 122.897 120.400 0.174 0.000 2.311 276 D HA -0.186 4.457 4.640 0.006 0.000 0.212 276 D C 1.575 177.842 176.300 -0.054 0.000 0.972 276 D CA 0.802 54.827 54.000 0.043 0.000 0.887 276 D CB 0.350 41.192 40.800 0.070 0.000 0.915 276 D HN 0.342 nan 8.370 nan 0.000 0.497 277 K N 0.935 121.316 120.400 -0.032 0.000 2.211 277 K HA -0.100 4.223 4.320 0.006 0.000 0.203 277 K C 1.837 178.246 176.600 -0.318 0.000 1.050 277 K CA 0.378 56.636 56.287 -0.048 0.000 0.945 277 K CB -0.457 32.141 32.500 0.164 0.000 0.732 277 K HN 0.153 nan 8.250 nan 0.000 0.451 278 L N 0.136 120.901 121.223 -0.763 0.000 2.083 278 L HA -0.080 4.263 4.340 0.006 0.000 0.209 278 L C 1.616 178.248 176.870 -0.395 0.000 1.083 278 L CA 1.557 55.789 54.840 -1.014 0.000 0.752 278 L CB -0.366 41.030 42.059 -1.106 0.000 0.899 278 L HN 0.112 nan 8.230 nan 0.000 0.433 279 I N 0.371 120.781 120.570 -0.267 0.000 2.315 279 I HA -0.133 4.041 4.170 0.006 0.000 0.248 279 I C 2.710 178.760 176.117 -0.112 0.000 1.117 279 I CA 1.241 62.444 61.300 -0.162 0.000 1.404 279 I CB -2.209 35.704 38.000 -0.145 0.000 1.071 279 I HN 0.373 nan 8.210 nan 0.000 0.419 280 A N 0.668 123.425 122.820 -0.104 0.000 1.873 280 A HA -0.143 4.180 4.320 0.006 0.000 0.215 280 A C 2.173 179.722 177.584 -0.057 0.000 1.186 280 A CA 1.217 53.214 52.037 -0.067 0.000 0.616 280 A CB -0.422 18.550 19.000 -0.046 0.000 0.823 280 A HN 0.330 nan 8.150 nan 0.000 0.442 281 E N 0.225 120.392 120.200 -0.055 0.000 2.118 281 E HA -0.162 4.191 4.350 0.006 0.000 0.195 281 E C 2.306 178.886 176.600 -0.035 0.000 0.992 281 E CA 1.282 57.665 56.400 -0.029 0.000 0.804 281 E CB -0.703 29.017 29.700 0.033 0.000 0.741 281 E HN 0.577 nan 8.360 nan 0.000 0.458 282 A N 0.947 123.754 122.820 -0.021 0.000 1.877 282 A HA -0.170 4.154 4.320 0.006 0.000 0.216 282 A C 2.497 180.128 177.584 0.077 0.000 1.186 282 A CA 2.172 54.256 52.037 0.078 0.000 0.620 282 A CB -1.035 18.012 19.000 0.077 0.000 0.822 282 A HN 0.257 nan 8.150 nan 0.000 0.443 283 T N 0.250 114.808 114.554 0.006 0.000 2.635 283 T HA -0.206 4.148 4.350 0.006 0.000 0.267 283 T C 1.915 176.591 174.700 -0.041 0.000 1.040 283 T CA 1.959 64.050 62.100 -0.016 0.000 1.156 283 T CB -0.315 68.526 68.868 -0.045 0.000 0.863 283 T HN 0.567 nan 8.240 nan 0.000 0.430 284 K N 0.422 120.783 120.400 -0.064 0.000 2.089 284 K HA -0.112 4.211 4.320 0.006 0.000 0.210 284 K C 2.288 178.827 176.600 -0.101 0.000 1.048 284 K CA 1.218 57.451 56.287 -0.090 0.000 0.926 284 K CB -0.557 31.892 32.500 -0.086 0.000 0.714 284 K HN 0.167 nan 8.250 nan 0.000 0.448 285 V N 0.822 120.663 119.914 -0.123 0.000 2.343 285 V HA -0.231 3.893 4.120 0.006 0.000 0.247 285 V C 2.244 178.256 176.094 -0.138 0.000 1.051 285 V CA 1.543 63.707 62.300 -0.226 0.000 1.036 285 V CB -0.355 31.151 31.823 -0.529 0.000 0.654 285 V HN 0.107 nan 8.190 nan 0.000 0.451 286 V N -0.537 119.381 119.914 0.006 0.000 2.295 286 V HA -0.296 3.827 4.120 0.006 0.000 0.246 286 V C 2.535 178.626 176.094 -0.005 0.000 1.049 286 V CA 1.977 64.319 62.300 0.070 0.000 1.024 286 V CB -0.631 31.239 31.823 0.079 0.000 0.648 286 V HN 0.405 nan 8.190 nan 0.000 0.447 287 M N -0.671 118.905 119.600 -0.040 0.000 2.117 287 M HA -0.123 4.360 4.480 0.006 0.000 0.262 287 M C 2.152 178.421 176.300 -0.052 0.000 1.065 287 M CA 1.578 56.843 55.300 -0.058 0.000 1.114 287 M CB -1.286 31.237 32.600 -0.129 0.000 1.361 287 M HN 0.208 nan 8.290 nan 0.000 0.408 288 K N 0.363 120.721 120.400 -0.069 0.000 2.057 288 K HA 0.013 4.337 4.320 0.006 0.000 0.207 288 K C 2.010 178.585 176.600 -0.041 0.000 1.049 288 K CA 1.560 57.810 56.287 -0.061 0.000 0.931 288 K CB -0.701 31.749 32.500 -0.083 0.000 0.714 288 K HN 0.366 nan 8.250 nan 0.000 0.440 289 A N 0.295 123.091 122.820 -0.041 0.000 2.067 289 A HA -0.043 4.280 4.320 0.006 0.000 0.219 289 A C 1.838 179.419 177.584 -0.004 0.000 1.158 289 A CA 0.992 53.018 52.037 -0.019 0.000 0.661 289 A CB -0.230 18.770 19.000 -0.000 0.000 0.801 289 A HN 0.237 nan 8.150 nan 0.000 0.452 290 L N -1.204 120.018 121.223 -0.001 0.000 2.808 290 L HA 0.277 4.621 4.340 0.006 0.000 0.246 290 L C 0.389 177.277 176.870 0.029 0.000 1.153 290 L CA -0.359 54.486 54.840 0.008 0.000 0.956 290 L CB -0.078 41.984 42.059 0.005 0.000 1.270 290 L HN 0.173 nan 8.230 nan 0.000 0.528 291 N N 0.000 118.717 118.700 0.028 0.000 1.763 291 N HA 0.000 4.743 4.740 0.006 0.000 0.220 291 N CA 0.000 53.086 53.050 0.060 0.000 0.885 291 N CB 0.000 38.516 38.487 0.048 0.000 1.341 291 N HN 0.000 nan 8.380 nan 0.000 0.667