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 3czb_1_B DATA FIRST_RESID 62 DATA SEQUENCE LSFAGLAGWA EEDHLAALNA FRAGcGVSKD PAAARVcGLA KATXXLDVSG DATA SEQUENCE AKAFIEANFR VEAVDGGGDG LLTAYFAPQY EARMSRNAEF SAPLRGLPAD DATA SEQUENCE LVVLDLGPFE PALVGKKITG HVEGSTFVPY PDRAEIEATP SDKPLAWMRP DATA SEQUENCE EELFFLQIQG SGVLVLPDGR RVRAVFAGTN GKPFVGIAIA MRDKGLXXXX DATA SEQUENCE XTSADAIRTW LAEHRGPEAD AIMRLNPRYV FFRTVPDDGK EPAGAAGVAL DATA SEQUENCE PPGRAIAVDP GYHAYGGFYW LDAAAPKLVG AFPVYRRAVT ALDTGGAIKG DATA SEQUENCE EVRADLYMGS GAVAGVEAGR VRHTLRLYRL TPN 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 62 L HA 0.000 nan 4.340 nan 0.000 0.249 62 L C 0.000 176.741 176.870 -0.214 0.000 1.165 62 L CA 0.000 54.760 54.840 -0.134 0.000 0.813 62 L CB 0.000 41.996 42.059 -0.105 0.000 0.961 63 S N 0.641 116.189 115.700 -0.254 0.000 2.851 63 S HA 0.672 5.143 4.470 0.001 0.000 0.317 63 S C 0.320 174.641 174.600 -0.465 0.000 1.144 63 S CA -0.347 57.663 58.200 -0.317 0.000 0.862 63 S CB 1.004 64.127 63.200 -0.129 0.000 1.259 63 S HN 0.405 nan 8.310 nan 0.000 0.564 64 F N 1.279 121.014 119.950 -0.358 0.000 2.407 64 F HA 0.199 4.726 4.527 0.000 0.000 0.299 64 F C 2.408 178.070 175.800 -0.230 0.000 1.097 64 F CA 0.963 58.642 58.000 -0.535 0.000 1.422 64 F CB -0.410 38.203 39.000 -0.645 0.000 1.067 64 F HN 0.616 nan 8.300 nan 0.000 0.539 65 A N -0.019 122.820 122.820 0.033 0.000 1.898 65 A HA -0.007 4.313 4.320 0.001 0.000 0.216 65 A C 2.369 179.954 177.584 0.001 0.000 1.181 65 A CA 1.571 53.640 52.037 0.053 0.000 0.620 65 A CB -1.338 17.682 19.000 0.033 0.000 0.819 65 A HN 0.334 nan 8.150 nan 0.000 0.442 66 G N -1.138 107.615 108.800 -0.079 0.000 3.262 66 G HA2 0.387 4.347 3.960 0.001 0.000 0.228 66 G HA3 0.387 4.347 3.960 0.001 0.000 0.228 66 G C 0.206 175.018 174.900 -0.148 0.000 1.197 66 G CA -0.318 44.729 45.100 -0.089 0.000 0.819 66 G HN 0.345 nan 8.290 nan 0.000 0.531 67 L N 2.298 123.407 121.223 -0.190 0.000 2.282 67 L HA 0.419 4.760 4.340 0.001 0.000 0.287 67 L C 0.770 177.631 176.870 -0.016 0.000 1.075 67 L CA -0.771 53.906 54.840 -0.271 0.000 0.839 67 L CB 1.027 42.727 42.059 -0.599 0.000 1.219 67 L HN 0.149 nan 8.230 nan 0.000 0.434 68 A N 3.202 126.053 122.820 0.050 0.000 2.540 68 A HA 0.379 4.699 4.320 0.001 0.000 0.264 68 A C 1.256 179.024 177.584 0.306 0.000 1.080 68 A CA 0.984 53.114 52.037 0.156 0.000 0.776 68 A CB -0.319 18.771 19.000 0.150 0.000 1.011 68 A HN 1.124 nan 8.150 nan 0.000 0.514 69 G N 1.581 110.558 108.800 0.295 0.000 2.307 69 G HA2 -0.273 3.687 3.960 0.001 0.000 0.210 69 G HA3 -0.273 3.687 3.960 0.001 0.000 0.210 69 G C 1.093 176.252 174.900 0.431 0.000 1.005 69 G CA 0.496 45.833 45.100 0.395 0.000 0.634 69 G HN 1.019 nan 8.290 nan 0.000 0.496 70 W N 1.942 123.313 121.300 0.119 0.000 2.392 70 W HA 0.125 4.786 4.660 0.000 0.000 0.279 70 W C 2.174 178.797 176.519 0.174 0.000 1.225 70 W CA 2.028 59.383 57.345 0.016 0.000 1.233 70 W CB -0.286 29.050 29.460 -0.206 0.000 1.122 70 W HN 0.512 nan 8.180 nan 0.000 0.561 71 A N 1.217 124.101 122.820 0.106 0.000 1.858 71 A HA -0.257 4.064 4.320 0.001 0.000 0.216 71 A C 1.666 179.232 177.584 -0.030 0.000 1.190 71 A CA 2.127 54.178 52.037 0.023 0.000 0.617 71 A CB -0.951 18.088 19.000 0.066 0.000 0.827 71 A HN 0.352 nan 8.150 nan 0.000 0.443 72 E N -0.022 120.171 120.200 -0.012 0.000 2.358 72 E HA 0.037 4.388 4.350 0.001 0.000 0.195 72 E C 0.701 177.206 176.600 -0.158 0.000 1.010 72 E CA 0.391 56.762 56.400 -0.048 0.000 0.856 72 E CB -0.037 29.662 29.700 -0.002 0.000 0.795 72 E HN 0.688 nan 8.360 nan 0.000 0.504 73 E N 1.703 121.746 120.200 -0.262 0.000 2.481 73 E HA -0.115 4.235 4.350 0.001 0.000 0.263 73 E C -0.493 175.689 176.600 -0.698 0.000 0.992 73 E CA 0.012 56.172 56.400 -0.400 0.000 0.938 73 E CB 0.491 30.000 29.700 -0.318 0.000 0.933 73 E HN -0.160 nan 8.360 nan 0.000 0.453 74 D N 2.956 123.131 120.400 -0.376 0.000 2.470 74 D HA 0.056 4.697 4.640 0.001 0.000 0.226 74 D C -0.001 176.158 176.300 -0.234 0.000 1.196 74 D CA 0.124 53.964 54.000 -0.267 0.000 0.979 74 D CB -0.150 40.583 40.800 -0.113 0.000 1.059 74 D HN 0.557 nan 8.370 nan 0.000 0.515 75 H N 2.275 121.284 119.070 -0.102 0.000 2.456 75 H HA -0.070 4.486 4.556 0.000 0.000 0.296 75 H C 1.911 177.264 175.328 0.041 0.000 1.079 75 H CA 0.527 56.535 56.048 -0.067 0.000 1.322 75 H CB 0.303 29.963 29.762 -0.170 0.000 1.388 75 H HN 0.356 nan 8.280 nan 0.000 0.538 76 L N 0.574 121.867 121.223 0.116 0.000 1.989 76 L HA -0.194 4.146 4.340 0.001 0.000 0.211 76 L C 2.363 179.285 176.870 0.088 0.000 1.071 76 L CA 1.819 56.709 54.840 0.084 0.000 0.749 76 L CB -0.853 41.233 42.059 0.045 0.000 0.890 76 L HN 0.413 nan 8.230 nan 0.000 0.431 77 A N -0.468 122.393 122.820 0.069 0.000 1.972 77 A HA -0.122 4.198 4.320 0.001 0.000 0.219 77 A C 2.448 180.121 177.584 0.149 0.000 1.169 77 A CA 1.595 53.679 52.037 0.079 0.000 0.635 77 A CB -0.663 18.363 19.000 0.044 0.000 0.810 77 A HN 0.583 nan 8.150 nan 0.000 0.446 78 A N -0.259 122.684 122.820 0.205 0.000 1.883 78 A HA -0.120 4.201 4.320 0.001 0.000 0.217 78 A C 2.223 180.071 177.584 0.441 0.000 1.186 78 A CA 1.609 53.876 52.037 0.384 0.000 0.624 78 A CB -0.650 18.620 19.000 0.449 0.000 0.822 78 A HN 0.571 nan 8.150 nan 0.000 0.444 79 L N -0.425 120.985 121.223 0.313 0.000 2.093 79 L HA -0.163 4.177 4.340 0.001 0.000 0.208 79 L C 2.054 179.006 176.870 0.136 0.000 1.085 79 L CA 1.360 56.333 54.840 0.221 0.000 0.755 79 L CB -0.356 41.793 42.059 0.150 0.000 0.904 79 L HN 0.368 nan 8.230 nan 0.000 0.435 80 N N 0.064 118.827 118.700 0.105 0.000 2.309 80 N HA -0.127 4.613 4.740 0.001 0.000 0.182 80 N C 1.741 177.285 175.510 0.056 0.000 1.018 80 N CA 1.213 54.298 53.050 0.059 0.000 0.876 80 N CB -0.100 38.414 38.487 0.045 0.000 0.972 80 N HN 0.448 nan 8.380 nan 0.000 0.434 81 A N 0.633 123.522 122.820 0.115 0.000 1.873 81 A HA -0.129 4.191 4.320 0.001 0.000 0.215 81 A C 2.070 179.663 177.584 0.015 0.000 1.186 81 A CA 0.859 52.975 52.037 0.132 0.000 0.616 81 A CB -0.910 18.265 19.000 0.291 0.000 0.823 81 A HN 0.297 nan 8.150 nan 0.000 0.442 82 F N 0.645 120.385 119.950 -0.349 0.000 2.134 82 F HA -0.127 4.401 4.527 0.001 0.000 0.299 82 F C 2.296 177.947 175.800 -0.248 0.000 1.097 82 F CA 1.768 59.363 58.000 -0.676 0.000 1.264 82 F CB -0.205 38.073 39.000 -1.202 0.000 1.001 82 F HN 0.081 nan 8.300 nan 0.000 0.479 83 R N 0.129 120.528 120.500 -0.168 0.000 2.237 83 R HA -0.071 4.269 4.340 0.001 0.000 0.219 83 R C 2.335 178.518 176.300 -0.194 0.000 1.080 83 R CA 0.689 56.675 56.100 -0.189 0.000 0.995 83 R CB -0.600 29.679 30.300 -0.035 0.000 0.875 83 R HN 0.432 nan 8.270 nan 0.000 0.462 84 A N 0.409 123.138 122.820 -0.153 0.000 1.877 84 A HA 0.078 4.398 4.320 0.001 0.000 0.216 84 A C 1.389 178.908 177.584 -0.108 0.000 1.186 84 A CA 1.873 53.852 52.037 -0.096 0.000 0.620 84 A CB -0.276 18.698 19.000 -0.043 0.000 0.822 84 A HN 0.484 nan 8.150 nan 0.000 0.443 85 G N -2.377 106.344 108.800 -0.131 0.000 2.055 85 G HA2 -0.190 3.771 3.960 0.001 0.000 0.160 85 G HA3 -0.190 3.771 3.960 0.001 0.000 0.160 85 G C 1.257 176.001 174.900 -0.259 0.000 1.087 85 G CA 0.404 45.385 45.100 -0.199 0.000 1.269 85 G HN 1.244 nan 8.290 nan 0.000 0.461 86 c N 1.830 120.112 118.600 -0.531 0.000 2.422 86 c HA 0.379 4.949 4.570 0.001 0.000 0.279 86 c C 3.015 176.979 174.090 -0.211 0.000 1.305 86 c CA 1.645 57.663 56.329 -0.519 0.000 1.757 86 c CB -1.654 40.210 42.510 -1.077 0.000 1.962 86 c HN 1.731 nan 8.230 nan 0.000 0.499 87 G N 0.216 108.911 108.800 -0.175 0.000 2.516 87 G HA2 -0.097 3.864 3.960 0.001 0.000 0.221 87 G HA3 -0.097 3.864 3.960 0.001 0.000 0.221 87 G C 1.548 176.427 174.900 -0.034 0.000 1.107 87 G CA 1.141 46.193 45.100 -0.079 0.000 0.747 87 G HN 0.560 nan 8.290 nan 0.000 0.567 88 V N -0.079 119.819 119.914 -0.027 0.000 3.650 88 V HA 0.262 4.382 4.120 0.001 0.000 0.271 88 V C 1.464 177.598 176.094 0.067 0.000 1.281 88 V CA 0.495 62.808 62.300 0.022 0.000 1.120 88 V CB 0.236 32.069 31.823 0.018 0.000 0.856 88 V HN 0.315 nan 8.190 nan 0.000 0.443 89 S N 0.553 116.287 115.700 0.056 0.000 2.562 89 S HA 0.104 4.574 4.470 0.001 0.000 0.281 89 S C 0.978 175.625 174.600 0.078 0.000 1.333 89 S CA -0.250 58.004 58.200 0.090 0.000 1.052 89 S CB 0.422 63.680 63.200 0.097 0.000 0.884 89 S HN 0.397 nan 8.310 nan 0.000 0.506 90 K N 2.480 122.929 120.400 0.082 0.000 2.410 90 K HA 0.140 4.461 4.320 0.001 0.000 0.200 90 K C -0.320 176.318 176.600 0.064 0.000 1.023 90 K CA -0.097 56.228 56.287 0.063 0.000 1.149 90 K CB -0.132 32.400 32.500 0.053 0.000 0.859 90 K HN 0.542 nan 8.250 nan 0.000 0.514 91 D N 1.752 122.200 120.400 0.081 0.000 2.347 91 D HA 0.148 4.788 4.640 0.001 0.000 0.235 91 D C -1.845 174.504 176.300 0.081 0.000 1.149 91 D CA -2.444 51.606 54.000 0.084 0.000 0.850 91 D CB 1.788 42.654 40.800 0.110 0.000 1.061 91 D HN -0.206 nan 8.370 nan 0.000 0.487 92 P HA -0.229 nan 4.420 nan 0.000 0.217 92 P C 0.984 178.319 177.300 0.059 0.000 1.158 92 P CA 2.146 65.278 63.100 0.052 0.000 0.887 92 P CB 0.208 31.930 31.700 0.038 0.000 0.792 93 A N -0.595 122.262 122.820 0.061 0.000 1.902 93 A HA -0.098 4.222 4.320 0.001 0.000 0.217 93 A C 2.316 179.957 177.584 0.095 0.000 1.181 93 A CA 2.106 54.176 52.037 0.055 0.000 0.623 93 A CB -1.525 17.502 19.000 0.045 0.000 0.818 93 A HN 0.214 nan 8.150 nan 0.000 0.443 94 A N -0.112 122.800 122.820 0.154 0.000 1.898 94 A HA 0.199 4.519 4.320 0.001 0.000 0.216 94 A C 2.514 180.236 177.584 0.231 0.000 1.181 94 A CA 1.964 54.161 52.037 0.267 0.000 0.620 94 A CB -1.057 18.116 19.000 0.289 0.000 0.819 94 A HN 1.060 nan 8.150 nan 0.000 0.442 95 A N -0.382 122.520 122.820 0.137 0.000 1.908 95 A HA -0.223 4.097 4.320 0.001 0.000 0.218 95 A C 2.279 179.927 177.584 0.106 0.000 1.181 95 A CA 1.749 53.846 52.037 0.101 0.000 0.627 95 A CB -0.595 18.445 19.000 0.067 0.000 0.818 95 A HN 0.448 nan 8.150 nan 0.000 0.445 96 R N -0.252 120.300 120.500 0.088 0.000 2.094 96 R HA -0.158 4.183 4.340 0.001 0.000 0.239 96 R C 2.005 178.359 176.300 0.089 0.000 1.137 96 R CA 2.215 58.353 56.100 0.063 0.000 0.943 96 R CB -0.751 29.564 30.300 0.026 0.000 0.850 96 R HN 0.394 nan 8.270 nan 0.000 0.433 97 V N -0.214 119.771 119.914 0.118 0.000 2.667 97 V HA -0.222 3.899 4.120 0.001 0.000 0.252 97 V C 2.585 178.918 176.094 0.399 0.000 1.065 97 V CA 1.329 63.724 62.300 0.157 0.000 1.083 97 V CB -0.625 31.182 31.823 -0.026 0.000 0.692 97 V HN 0.476 nan 8.190 nan 0.000 0.468 98 c N 1.238 120.076 118.600 0.397 0.000 2.436 98 c HA -0.072 4.499 4.570 0.001 0.000 0.277 98 c C 3.046 177.256 174.090 0.199 0.000 1.241 98 c CA 1.223 57.732 56.329 0.299 0.000 1.721 98 c CB -1.402 41.156 42.510 0.079 0.000 2.043 98 c HN 0.604 nan 8.230 nan 0.000 0.472 99 G N 0.227 109.111 108.800 0.140 0.000 2.440 99 G HA2 -0.205 3.755 3.960 0.001 0.000 0.218 99 G HA3 -0.205 3.755 3.960 0.001 0.000 0.218 99 G C 1.479 176.454 174.900 0.124 0.000 1.154 99 G CA 1.032 46.192 45.100 0.100 0.000 0.767 99 G HN 0.490 nan 8.290 nan 0.000 0.552 100 L N 1.339 122.661 121.223 0.166 0.000 2.127 100 L HA 0.079 4.419 4.340 0.001 0.000 0.211 100 L C 2.887 179.941 176.870 0.306 0.000 1.089 100 L CA 2.010 56.976 54.840 0.210 0.000 0.757 100 L CB -0.724 41.447 42.059 0.187 0.000 0.899 100 L HN 0.266 nan 8.230 nan 0.000 0.434 101 A N -1.803 121.211 122.820 0.323 0.000 2.081 101 A HA -0.061 4.259 4.320 0.001 0.000 0.214 101 A C 2.242 179.815 177.584 -0.018 0.000 1.158 101 A CA 0.625 52.708 52.037 0.076 0.000 0.724 101 A CB -0.276 18.825 19.000 0.169 0.000 0.826 101 A HN 0.386 nan 8.150 nan 0.000 0.463 102 K N -0.047 120.384 120.400 0.053 0.000 2.283 102 K HA 0.027 4.348 4.320 0.001 0.000 0.202 102 K C 2.106 178.710 176.600 0.006 0.000 1.048 102 K CA 0.833 57.130 56.287 0.016 0.000 0.948 102 K CB -0.143 32.372 32.500 0.025 0.000 0.742 102 K HN 0.461 nan 8.250 nan 0.000 0.458 103 A N 0.996 123.831 122.820 0.025 0.000 1.835 103 A HA -0.021 4.299 4.320 0.001 0.000 0.213 103 A C 1.320 178.905 177.584 0.001 0.000 1.210 103 A CA 1.071 53.121 52.037 0.023 0.000 0.605 103 A CB -0.775 18.254 19.000 0.048 0.000 0.860 103 A HN 0.237 nan 8.150 nan 0.000 0.447 108 D N -0.301 120.101 120.400 0.003 0.000 2.636 108 D HA 0.339 4.979 4.640 0.001 0.000 0.275 108 D C 0.793 177.104 176.300 0.019 0.000 1.130 108 D CA -0.149 53.857 54.000 0.009 0.000 1.031 108 D CB 1.358 42.161 40.800 0.006 0.000 1.451 108 D HN 0.300 nan 8.370 nan 0.000 0.505 109 V N -1.299 118.629 119.914 0.023 0.000 2.453 109 V HA -0.193 3.927 4.120 0.001 0.000 0.252 109 V C 1.954 178.064 176.094 0.026 0.000 1.068 109 V CA 2.040 64.366 62.300 0.044 0.000 1.070 109 V CB -1.146 30.702 31.823 0.042 0.000 0.664 109 V HN 0.510 nan 8.190 nan 0.000 0.461 110 S N 1.006 116.704 115.700 -0.003 0.000 2.425 110 S HA 0.149 4.619 4.470 0.001 0.000 0.225 110 S C 2.016 176.598 174.600 -0.030 0.000 1.024 110 S CA 0.982 59.160 58.200 -0.038 0.000 0.951 110 S CB -0.187 62.997 63.200 -0.026 0.000 0.796 110 S HN 0.758 nan 8.310 nan 0.000 0.498 111 G N 1.196 109.999 108.800 0.004 0.000 2.421 111 G HA2 0.059 4.020 3.960 0.001 0.000 0.217 111 G HA3 0.059 4.020 3.960 0.001 0.000 0.217 111 G C 1.450 176.395 174.900 0.075 0.000 1.143 111 G CA 0.782 45.902 45.100 0.034 0.000 0.784 111 G HN 0.529 nan 8.290 nan 0.000 0.541 112 A N 0.683 123.540 122.820 0.063 0.000 1.897 112 A HA 0.114 4.434 4.320 0.001 0.000 0.215 112 A C 2.160 179.833 177.584 0.149 0.000 1.181 112 A CA 1.899 54.008 52.037 0.119 0.000 0.620 112 A CB -0.375 18.688 19.000 0.106 0.000 0.821 112 A HN 0.346 nan 8.150 nan 0.000 0.443 113 K N -0.073 120.312 120.400 -0.025 0.000 2.020 113 K HA -0.189 4.132 4.320 0.001 0.000 0.212 113 K C 2.170 178.749 176.600 -0.035 0.000 1.050 113 K CA 1.522 57.667 56.287 -0.236 0.000 0.929 113 K CB -0.374 31.678 32.500 -0.747 0.000 0.714 113 K HN 0.358 nan 8.250 nan 0.000 0.443 114 A N 0.763 123.568 122.820 -0.025 0.000 1.883 114 A HA -0.196 4.124 4.320 0.001 0.000 0.217 114 A C 2.059 179.670 177.584 0.043 0.000 1.186 114 A CA 1.620 53.655 52.037 -0.004 0.000 0.624 114 A CB -0.960 18.043 19.000 0.005 0.000 0.822 114 A HN 0.551 nan 8.150 nan 0.000 0.444 115 F N 0.572 120.517 119.950 -0.010 0.000 2.126 115 F HA -0.207 4.320 4.527 0.000 0.000 0.299 115 F C 1.974 177.802 175.800 0.046 0.000 1.096 115 F CA 2.011 60.020 58.000 0.015 0.000 1.255 115 F CB -0.137 38.891 39.000 0.046 0.000 0.997 115 F HN 0.201 nan 8.300 nan 0.000 0.479 116 I N 0.175 120.949 120.570 0.341 0.000 2.252 116 I HA -0.242 3.929 4.170 0.001 0.000 0.245 116 I C 2.127 178.218 176.117 -0.044 0.000 1.102 116 I CA 1.442 62.947 61.300 0.342 0.000 1.385 116 I CB -0.610 37.646 38.000 0.427 0.000 1.064 116 I HN 0.163 nan 8.210 nan 0.000 0.414 117 E N 1.025 121.042 120.200 -0.305 0.000 2.265 117 E HA -0.149 4.202 4.350 0.001 0.000 0.196 117 E C 1.928 178.381 176.600 -0.244 0.000 0.996 117 E CA 1.116 57.164 56.400 -0.587 0.000 0.832 117 E CB -0.081 29.363 29.700 -0.427 0.000 0.756 117 E HN 0.508 nan 8.360 nan 0.000 0.491 118 A N 0.533 123.231 122.820 -0.204 0.000 2.308 118 A HA 0.083 4.404 4.320 0.001 0.000 0.217 118 A C 1.417 178.829 177.584 -0.286 0.000 1.216 118 A CA 0.077 51.989 52.037 -0.209 0.000 0.864 118 A CB 0.312 19.182 19.000 -0.216 0.000 0.902 118 A HN 0.047 nan 8.150 nan 0.000 0.499 119 N N -1.694 116.804 118.700 -0.338 0.000 2.129 119 N HA 0.255 4.996 4.740 0.001 0.000 0.222 119 N C -1.101 173.955 175.510 -0.755 0.000 1.303 119 N CA 0.342 53.032 53.050 -0.600 0.000 0.897 119 N CB 0.881 38.813 38.487 -0.926 0.000 1.093 119 N HN 0.357 nan 8.380 nan 0.000 0.501 120 F N 0.272 120.191 119.950 -0.052 0.000 2.603 120 F HA 0.513 5.040 4.527 0.000 0.000 0.317 120 F C 0.369 176.230 175.800 0.101 0.000 1.066 120 F CA -0.843 57.178 58.000 0.036 0.000 0.941 120 F CB 1.513 40.577 39.000 0.105 0.000 1.291 120 F HN -0.518 nan 8.300 nan 0.000 0.472 121 R N 0.332 120.949 120.500 0.196 0.000 2.670 121 R HA 0.751 5.092 4.340 0.001 0.000 0.289 121 R C -1.002 175.227 176.300 -0.118 0.000 0.965 121 R CA -1.060 55.056 56.100 0.027 0.000 0.899 121 R CB 1.892 32.187 30.300 -0.008 0.000 1.173 121 R HN 0.685 nan 8.270 nan 0.000 0.456 122 V N -0.541 119.142 119.914 -0.386 0.000 2.546 122 V HA 0.644 4.764 4.120 0.001 0.000 0.284 122 V C 0.036 176.027 176.094 -0.171 0.000 1.050 122 V CA -0.108 61.942 62.300 -0.417 0.000 0.981 122 V CB 1.360 32.685 31.823 -0.831 0.000 0.990 122 V HN 0.972 nan 8.190 nan 0.000 0.474 123 E N 3.860 124.048 120.200 -0.020 0.000 2.304 123 E HA 0.678 5.029 4.350 0.001 0.000 0.277 123 E C -0.509 176.177 176.600 0.143 0.000 0.898 123 E CA -0.713 55.719 56.400 0.053 0.000 0.764 123 E CB 2.076 31.792 29.700 0.027 0.000 1.216 123 E HN 1.253 nan 8.360 nan 0.000 0.419 124 A N 2.677 125.568 122.820 0.119 0.000 2.386 124 A HA 0.444 4.764 4.320 0.001 0.000 0.248 124 A C -0.326 177.237 177.584 -0.034 0.000 1.082 124 A CA -0.356 51.656 52.037 -0.042 0.000 0.789 124 A CB 0.789 19.748 19.000 -0.067 0.000 1.025 124 A HN 0.362 nan 8.150 nan 0.000 0.490 125 V N 1.864 121.725 119.914 -0.087 0.000 2.532 125 V HA 0.323 4.443 4.120 0.001 0.000 0.295 125 V C 0.355 176.433 176.094 -0.028 0.000 1.041 125 V CA 0.493 62.801 62.300 0.014 0.000 0.926 125 V CB 1.218 33.104 31.823 0.104 0.000 0.992 125 V HN 1.139 nan 8.190 nan 0.000 0.457 126 D N 3.615 124.016 120.400 0.001 0.000 2.697 126 D HA -0.190 4.451 4.640 0.001 0.000 0.235 126 D C 1.295 177.580 176.300 -0.026 0.000 1.167 126 D CA 1.776 55.767 54.000 -0.016 0.000 0.656 126 D CB -1.064 39.712 40.800 -0.040 0.000 1.025 126 D HN 1.372 nan 8.370 nan 0.000 0.419 127 G N -0.314 108.476 108.800 -0.017 0.000 2.322 127 G HA2 -0.150 3.810 3.960 0.001 0.000 0.264 127 G HA3 -0.150 3.810 3.960 0.001 0.000 0.264 127 G C 1.396 176.274 174.900 -0.036 0.000 0.992 127 G CA 1.065 46.155 45.100 -0.017 0.000 0.624 127 G HN 1.835 nan 8.290 nan 0.000 0.543 128 G N -1.260 107.496 108.800 -0.074 0.000 2.145 128 G HA2 0.356 4.317 3.960 0.001 0.000 0.145 128 G HA3 0.356 4.317 3.960 0.001 0.000 0.145 128 G C 1.107 175.957 174.900 -0.083 0.000 1.017 128 G CA 0.732 45.760 45.100 -0.119 0.000 0.682 128 G HN 1.981 nan 8.290 nan 0.000 0.504 129 G N -0.397 108.364 108.800 -0.065 0.000 2.664 129 G HA2 0.439 4.399 3.960 0.001 0.000 0.242 129 G HA3 0.439 4.399 3.960 0.001 0.000 0.242 129 G C -0.431 174.438 174.900 -0.052 0.000 1.225 129 G CA -0.018 45.054 45.100 -0.047 0.000 0.849 129 G HN 0.151 nan 8.290 nan 0.000 0.581 130 D N -0.289 120.091 120.400 -0.033 0.000 2.256 130 D HA 0.543 5.184 4.640 0.001 0.000 0.250 130 D C 0.748 177.028 176.300 -0.033 0.000 1.093 130 D CA 0.417 54.403 54.000 -0.025 0.000 0.882 130 D CB 1.628 42.423 40.800 -0.008 0.000 1.185 130 D HN 0.491 nan 8.370 nan 0.000 0.437 131 G N 0.571 109.351 108.800 -0.033 0.000 3.247 131 G HA2 0.539 4.500 3.960 0.001 0.000 0.199 131 G HA3 0.539 4.500 3.960 0.001 0.000 0.199 131 G C -1.551 173.336 174.900 -0.021 0.000 1.172 131 G CA -0.362 44.715 45.100 -0.038 0.000 0.844 131 G HN 0.377 nan 8.290 nan 0.000 0.619 132 L N -0.007 121.199 121.223 -0.028 0.000 2.409 132 L HA 0.746 5.086 4.340 0.001 0.000 0.272 132 L C -1.474 175.383 176.870 -0.023 0.000 0.980 132 L CA -0.799 54.034 54.840 -0.011 0.000 0.826 132 L CB 1.767 43.819 42.059 -0.013 0.000 1.268 132 L HN 0.416 nan 8.230 nan 0.000 0.407 133 L N 5.220 126.441 121.223 -0.003 0.000 2.272 133 L HA 0.793 5.134 4.340 0.001 0.000 0.289 133 L C 0.170 177.030 176.870 -0.017 0.000 1.032 133 L CA 0.438 55.253 54.840 -0.042 0.000 0.810 133 L CB 1.345 43.347 42.059 -0.094 0.000 1.205 133 L HN 0.911 nan 8.230 nan 0.000 0.422 134 T N 1.921 116.456 114.554 -0.031 0.000 2.762 134 T HA 1.008 5.359 4.350 0.001 0.000 0.272 134 T C -0.425 174.266 174.700 -0.015 0.000 0.982 134 T CA -0.355 61.742 62.100 -0.005 0.000 1.013 134 T CB 1.573 70.454 68.868 0.021 0.000 1.309 134 T HN 0.861 nan 8.240 nan 0.000 0.572 135 A N 0.062 122.910 122.820 0.047 0.000 2.594 135 A HA 0.865 5.186 4.320 0.001 0.000 0.291 135 A C -1.760 175.982 177.584 0.263 0.000 1.105 135 A CA -1.067 51.030 52.037 0.100 0.000 0.694 135 A CB 1.125 20.088 19.000 -0.063 0.000 1.291 135 A HN 1.588 nan 8.150 nan 0.000 0.410 136 Y N -1.818 118.518 120.300 0.060 0.000 2.705 136 Y HA 0.868 5.418 4.550 0.000 0.000 0.332 136 Y C -1.120 174.901 175.900 0.202 0.000 1.221 136 Y CA -2.154 56.036 58.100 0.151 0.000 1.059 136 Y CB 0.780 39.300 38.460 0.099 0.000 1.298 136 Y HN 1.452 nan 8.280 nan 0.000 0.459 137 F N -0.499 119.416 119.950 -0.059 0.000 2.715 137 F HA 0.976 5.504 4.527 0.001 0.000 0.318 137 F C -1.561 174.267 175.800 0.047 0.000 1.141 137 F CA -1.909 55.952 58.000 -0.232 0.000 0.950 137 F CB 1.276 40.147 39.000 -0.214 0.000 1.374 137 F HN 0.838 nan 8.300 nan 0.000 0.477 138 A N 2.431 125.208 122.820 -0.072 0.000 2.253 138 A HA 0.759 5.080 4.320 0.001 0.000 0.316 138 A C -2.888 174.592 177.584 -0.173 0.000 1.327 138 A CA -1.888 50.070 52.037 -0.133 0.000 0.917 138 A CB -0.281 18.791 19.000 0.120 0.000 1.162 138 A HN 0.503 nan 8.150 nan 0.000 0.535 139 P HA 0.113 nan 4.420 nan 0.000 0.268 139 P C -0.514 176.700 177.300 -0.143 0.000 1.208 139 P CA 0.184 63.207 63.100 -0.128 0.000 0.777 139 P CB 0.434 32.090 31.700 -0.073 0.000 0.875 140 Q N 1.613 121.215 119.800 -0.331 0.000 2.323 140 Q HA 0.476 4.817 4.340 0.001 0.000 0.271 140 Q C -1.750 173.959 176.000 -0.484 0.000 1.048 140 Q CA -0.597 55.060 55.803 -0.244 0.000 0.792 140 Q CB 1.102 29.788 28.738 -0.086 0.000 1.280 140 Q HN 0.392 nan 8.270 nan 0.000 0.441 141 Y N 0.631 120.977 120.300 0.075 0.000 2.524 141 Y HA 0.300 4.850 4.550 0.000 0.000 0.347 141 Y C -0.336 175.635 175.900 0.118 0.000 1.005 141 Y CA -1.008 57.147 58.100 0.091 0.000 1.025 141 Y CB 2.052 40.559 38.460 0.078 0.000 1.275 141 Y HN 0.550 nan 8.280 nan 0.000 0.460 142 E N 1.422 121.823 120.200 0.336 0.000 2.390 142 E HA 0.606 4.956 4.350 0.001 0.000 0.261 142 E C -0.709 176.168 176.600 0.461 0.000 1.076 142 E CA -0.288 56.317 56.400 0.341 0.000 0.905 142 E CB 0.923 30.865 29.700 0.403 0.000 0.984 142 E HN 0.631 nan 8.360 nan 0.000 0.427 143 A N 2.332 125.335 122.820 0.305 0.000 2.583 143 A HA 0.768 5.089 4.320 0.001 0.000 0.289 143 A C -1.030 176.517 177.584 -0.062 0.000 1.151 143 A CA -0.709 51.499 52.037 0.285 0.000 0.695 143 A CB 1.703 20.831 19.000 0.213 0.000 1.290 143 A HN 0.532 nan 8.150 nan 0.000 0.419 144 R N -0.347 120.117 120.500 -0.059 0.000 2.795 144 R HA 0.535 4.875 4.340 0.001 0.000 0.275 144 R C 0.314 176.678 176.300 0.106 0.000 0.981 144 R CA -0.785 55.230 56.100 -0.143 0.000 0.917 144 R CB 1.321 31.359 30.300 -0.437 0.000 1.202 144 R HN 0.651 nan 8.270 nan 0.000 0.469 145 M N 0.310 119.955 119.600 0.075 0.000 2.595 145 M HA 0.215 4.696 4.480 0.001 0.000 0.248 145 M C -0.345 176.073 176.300 0.196 0.000 1.119 145 M CA 0.870 56.274 55.300 0.174 0.000 1.079 145 M CB -0.279 32.375 32.600 0.091 0.000 1.472 145 M HN 0.369 nan 8.290 nan 0.000 0.501 146 S N -0.268 115.422 115.700 -0.016 0.000 2.542 146 S HA 0.508 4.978 4.470 0.001 0.000 0.293 146 S C -0.107 174.100 174.600 -0.655 0.000 1.089 146 S CA -0.905 57.119 58.200 -0.294 0.000 0.961 146 S CB 2.882 65.964 63.200 -0.197 0.000 1.062 146 S HN 0.285 nan 8.310 nan 0.000 0.483 147 R N 1.445 121.173 120.500 -1.287 0.000 2.643 147 R HA 0.224 4.564 4.340 0.001 0.000 0.270 147 R C -0.571 175.452 176.300 -0.463 0.000 1.061 147 R CA 0.263 55.627 56.100 -1.226 0.000 1.107 147 R CB 0.072 29.399 30.300 -1.621 0.000 0.999 147 R HN 0.881 nan 8.270 nan 0.000 0.460 148 N N 1.078 119.661 118.700 -0.195 0.000 2.591 148 N HA 0.241 4.982 4.740 0.001 0.000 0.263 148 N C -0.283 175.238 175.510 0.018 0.000 1.308 148 N CA -0.311 52.695 53.050 -0.074 0.000 0.837 148 N CB 1.336 39.815 38.487 -0.014 0.000 1.548 148 N HN 0.424 nan 8.380 nan 0.000 0.493 149 A N -0.433 122.394 122.820 0.012 0.000 2.139 149 A HA -0.238 4.083 4.320 0.001 0.000 0.221 149 A C 1.711 179.325 177.584 0.050 0.000 1.159 149 A CA 1.859 53.912 52.037 0.027 0.000 0.662 149 A CB -0.830 18.175 19.000 0.008 0.000 0.796 149 A HN 0.839 nan 8.150 nan 0.000 0.463 150 E N -1.305 118.955 120.200 0.099 0.000 2.045 150 E HA 0.007 4.358 4.350 0.001 0.000 0.190 150 E C -0.374 176.224 176.600 -0.003 0.000 0.968 150 E CA 0.177 56.611 56.400 0.056 0.000 0.813 150 E CB 0.025 29.802 29.700 0.129 0.000 0.780 150 E HN 0.505 nan 8.360 nan 0.000 0.455 151 F N 1.770 121.760 119.950 0.067 0.000 2.606 151 F HA 0.125 4.652 4.527 0.000 0.000 0.347 151 F C 1.023 176.948 175.800 0.208 0.000 1.207 151 F CA -0.183 57.898 58.000 0.136 0.000 1.306 151 F CB 0.632 39.715 39.000 0.138 0.000 1.657 151 F HN -0.008 nan 8.300 nan 0.000 0.606 152 S N -0.450 115.422 115.700 0.286 0.000 2.556 152 S HA 0.508 4.978 4.470 0.001 0.000 0.216 152 S C 0.693 175.578 174.600 0.475 0.000 0.970 152 S CA -0.135 58.251 58.200 0.309 0.000 0.912 152 S CB 0.172 63.468 63.200 0.160 0.000 0.790 152 S HN 0.263 nan 8.310 nan 0.000 0.504 153 A N 3.190 126.255 122.820 0.409 0.000 2.288 153 A HA 0.777 5.097 4.320 0.001 0.000 0.320 153 A C -2.887 174.737 177.584 0.067 0.000 1.217 153 A CA -2.063 50.121 52.037 0.245 0.000 0.840 153 A CB 0.929 20.012 19.000 0.137 0.000 1.179 153 A HN 0.286 nan 8.150 nan 0.000 0.504 154 P HA 0.348 nan 4.420 nan 0.000 0.286 154 P C -0.808 176.318 177.300 -0.289 0.000 1.261 154 P CA -0.471 62.191 63.100 -0.730 0.000 0.821 154 P CB 1.297 32.455 31.700 -0.903 0.000 1.013 155 L N 4.109 125.154 121.223 -0.297 0.000 2.261 155 L HA 0.326 4.666 4.340 0.001 0.000 0.289 155 L C 0.244 177.096 176.870 -0.029 0.000 1.059 155 L CA -0.112 54.655 54.840 -0.121 0.000 0.816 155 L CB 0.045 42.007 42.059 -0.162 0.000 1.191 155 L HN 0.259 nan 8.230 nan 0.000 0.431 156 R N 3.798 124.393 120.500 0.159 0.000 2.474 156 R HA 0.626 4.966 4.340 0.001 0.000 0.295 156 R C 0.295 176.779 176.300 0.307 0.000 0.980 156 R CA -0.573 55.662 56.100 0.226 0.000 0.934 156 R CB 1.162 31.675 30.300 0.354 0.000 1.101 156 R HN 0.805 nan 8.270 nan 0.000 0.469 157 G N 1.561 110.453 108.800 0.153 0.000 2.616 157 G HA2 0.166 4.126 3.960 0.001 0.000 0.268 157 G HA3 0.166 4.126 3.960 0.001 0.000 0.268 157 G C -0.249 174.611 174.900 -0.067 0.000 1.213 157 G CA -0.830 44.316 45.100 0.076 0.000 0.926 157 G HN 0.397 nan 8.290 nan 0.000 0.523 158 L N 1.565 122.678 121.223 -0.183 0.000 2.500 158 L HA 0.168 4.508 4.340 0.001 0.000 0.272 158 L C -1.590 175.007 176.870 -0.456 0.000 1.149 158 L CA -1.107 53.463 54.840 -0.450 0.000 0.897 158 L CB 0.865 42.755 42.059 -0.281 0.000 1.178 158 L HN 0.276 nan 8.230 nan 0.000 0.473 159 P HA 0.052 nan 4.420 nan 0.000 0.269 159 P C 0.229 177.384 177.300 -0.243 0.000 1.209 159 P CA -0.161 62.711 63.100 -0.380 0.000 0.776 159 P CB 0.888 32.374 31.700 -0.355 0.000 0.876 160 A N 3.044 125.783 122.820 -0.135 0.000 1.933 160 A HA -0.185 4.136 4.320 0.001 0.000 0.218 160 A C 1.613 179.172 177.584 -0.041 0.000 1.175 160 A CA 1.874 53.863 52.037 -0.079 0.000 0.628 160 A CB -1.028 17.943 19.000 -0.049 0.000 0.814 160 A HN 0.668 nan 8.150 nan 0.000 0.444 161 D N -0.652 119.736 120.400 -0.020 0.000 2.363 161 D HA 0.017 4.657 4.640 0.001 0.000 0.220 161 D C 0.695 177.068 176.300 0.121 0.000 0.994 161 D CA -0.092 53.941 54.000 0.054 0.000 0.890 161 D CB -0.550 40.270 40.800 0.032 0.000 0.906 161 D HN 0.420 nan 8.370 nan 0.000 0.530 162 L N 0.985 122.204 121.223 -0.006 0.000 2.331 162 L HA 0.329 4.670 4.340 0.001 0.000 0.278 162 L C -0.981 175.883 176.870 -0.010 0.000 1.106 162 L CA -0.378 54.397 54.840 -0.108 0.000 0.824 162 L CB 1.084 42.792 42.059 -0.585 0.000 1.142 162 L HN -0.241 nan 8.230 nan 0.000 0.443 163 V N 5.402 125.392 119.914 0.125 0.000 2.709 163 V HA 0.391 4.511 4.120 0.001 0.000 0.308 163 V C -0.517 175.716 176.094 0.232 0.000 1.062 163 V CA -0.661 61.763 62.300 0.207 0.000 0.901 163 V CB 2.181 34.230 31.823 0.377 0.000 1.003 163 V HN 0.478 nan 8.190 nan 0.000 0.425 164 V N 6.017 126.014 119.914 0.139 0.000 2.347 164 V HA 0.452 4.572 4.120 0.001 0.000 0.280 164 V C -0.208 175.947 176.094 0.101 0.000 1.021 164 V CA -0.419 61.955 62.300 0.123 0.000 0.847 164 V CB 1.361 33.229 31.823 0.076 0.000 0.990 164 V HN 0.605 nan 8.190 nan 0.000 0.444 165 L N 4.424 125.704 121.223 0.095 0.000 2.272 165 L HA 0.473 4.813 4.340 0.001 0.000 0.289 165 L C -0.046 176.869 176.870 0.074 0.000 1.032 165 L CA -0.619 54.253 54.840 0.053 0.000 0.810 165 L CB 1.190 43.210 42.059 -0.065 0.000 1.205 165 L HN 0.546 nan 8.230 nan 0.000 0.422 166 D N 4.183 124.640 120.400 0.096 0.000 2.417 166 D HA 0.062 4.702 4.640 0.001 0.000 0.250 166 D C 1.048 177.451 176.300 0.172 0.000 1.166 166 D CA 0.115 54.173 54.000 0.098 0.000 0.881 166 D CB 1.990 42.833 40.800 0.072 0.000 1.164 166 D HN 0.467 nan 8.370 nan 0.000 0.467 167 L N 1.901 123.201 121.223 0.128 0.000 2.341 167 L HA 0.017 4.358 4.340 0.001 0.000 0.214 167 L C 2.485 179.481 176.870 0.210 0.000 1.115 167 L CA 0.436 55.375 54.840 0.165 0.000 0.820 167 L CB -0.247 41.837 42.059 0.041 0.000 0.944 167 L HN 0.473 nan 8.230 nan 0.000 0.452 168 G N 1.841 110.715 108.800 0.123 0.000 2.553 168 G HA2 -0.245 3.716 3.960 0.001 0.000 0.218 168 G HA3 -0.245 3.716 3.960 0.001 0.000 0.218 168 G C -0.676 174.267 174.900 0.071 0.000 1.195 168 G CA 0.827 45.975 45.100 0.080 0.000 0.779 168 G HN 0.300 nan 8.290 nan 0.000 0.577 169 P HA -0.064 nan 4.420 nan 0.000 0.222 169 P C 1.051 178.259 177.300 -0.154 0.000 1.142 169 P CA 0.856 63.903 63.100 -0.088 0.000 0.788 169 P CB -0.116 31.478 31.700 -0.178 0.000 0.767 170 F N -1.171 118.760 119.950 -0.031 0.000 2.374 170 F HA 0.137 4.664 4.527 0.001 0.000 0.291 170 F C 1.063 176.850 175.800 -0.022 0.000 1.084 170 F CA 0.771 58.752 58.000 -0.032 0.000 1.413 170 F CB 0.263 39.239 39.000 -0.040 0.000 1.099 170 F HN -0.271 nan 8.300 nan 0.000 0.534 171 E N -0.424 119.888 120.200 0.186 0.000 2.378 171 E HA 0.191 4.542 4.350 0.001 0.000 0.282 171 E C -2.159 174.481 176.600 0.067 0.000 0.910 171 E CA -1.508 54.952 56.400 0.099 0.000 0.816 171 E CB 1.668 31.418 29.700 0.082 0.000 1.359 171 E HN -0.084 nan 8.360 nan 0.000 0.397 172 P HA -0.150 nan 4.420 nan 0.000 0.220 172 P C 1.088 178.403 177.300 0.026 0.000 1.144 172 P CA 1.164 64.281 63.100 0.028 0.000 0.800 172 P CB 0.323 32.033 31.700 0.016 0.000 0.772 173 A N -1.008 121.828 122.820 0.027 0.000 2.121 173 A HA -0.055 4.265 4.320 0.001 0.000 0.218 173 A C 1.727 179.325 177.584 0.022 0.000 1.154 173 A CA 1.027 53.077 52.037 0.021 0.000 0.679 173 A CB -1.142 17.869 19.000 0.018 0.000 0.795 173 A HN 0.196 nan 8.150 nan 0.000 0.458 174 L N -0.118 121.123 121.223 0.031 0.000 2.818 174 L HA 0.210 4.551 4.340 0.001 0.000 0.243 174 L C 0.521 177.412 176.870 0.035 0.000 1.185 174 L CA -0.491 54.367 54.840 0.030 0.000 0.988 174 L CB 0.481 42.558 42.059 0.029 0.000 1.292 174 L HN 0.138 nan 8.230 nan 0.000 0.519 175 V N 1.594 121.527 119.914 0.033 0.000 2.644 175 V HA 0.109 4.229 4.120 0.001 0.000 0.305 175 V C 1.440 177.550 176.094 0.026 0.000 1.053 175 V CA 1.726 64.044 62.300 0.031 0.000 1.186 175 V CB 0.562 32.398 31.823 0.022 0.000 0.895 175 V HN 0.754 nan 8.190 nan 0.000 0.490 176 G N 4.697 113.514 108.800 0.028 0.000 2.217 176 G HA2 -0.193 3.767 3.960 0.001 0.000 0.246 176 G HA3 -0.193 3.767 3.960 0.001 0.000 0.246 176 G C 0.257 175.172 174.900 0.026 0.000 0.990 176 G CA 0.326 45.440 45.100 0.023 0.000 0.627 176 G HN 0.712 nan 8.290 nan 0.000 0.522 177 K N 0.473 120.890 120.400 0.029 0.000 2.090 177 K HA 0.790 5.110 4.320 0.001 0.000 0.249 177 K C 0.302 176.922 176.600 0.034 0.000 0.995 177 K CA -0.146 56.157 56.287 0.028 0.000 0.914 177 K CB 1.246 33.759 32.500 0.021 0.000 1.057 177 K HN 0.380 nan 8.250 nan 0.000 0.462 178 K N 0.583 121.004 120.400 0.035 0.000 2.546 178 K HA 0.526 4.847 4.320 0.001 0.000 0.264 178 K C -0.710 175.920 176.600 0.051 0.000 0.937 178 K CA -0.635 55.679 56.287 0.045 0.000 0.833 178 K CB 2.023 34.555 32.500 0.053 0.000 1.378 178 K HN 0.653 nan 8.250 nan 0.000 0.432 179 I N -2.323 118.288 120.570 0.068 0.000 2.969 179 I HA 0.634 4.805 4.170 0.001 0.000 0.307 179 I C -1.024 175.197 176.117 0.174 0.000 1.149 179 I CA -0.653 60.709 61.300 0.104 0.000 1.008 179 I CB 2.649 40.708 38.000 0.098 0.000 1.232 179 I HN 0.325 nan 8.210 nan 0.000 0.435 180 T N 2.443 117.110 114.554 0.188 0.000 2.848 180 T HA 0.833 5.183 4.350 0.001 0.000 0.285 180 T C -0.102 174.714 174.700 0.194 0.000 0.995 180 T CA -0.538 61.684 62.100 0.204 0.000 0.970 180 T CB 1.638 70.580 68.868 0.123 0.000 0.976 180 T HN 1.180 nan 8.240 nan 0.000 0.441 181 G N 1.584 110.466 108.800 0.136 0.000 2.561 181 G HA2 0.613 4.574 3.960 0.001 0.000 0.310 181 G HA3 0.613 4.574 3.960 0.001 0.000 0.310 181 G C -1.830 172.850 174.900 -0.368 0.000 1.292 181 G CA -0.843 44.111 45.100 -0.243 0.000 0.811 181 G HN 0.919 nan 8.290 nan 0.000 0.482 182 H N -1.636 117.012 119.070 -0.703 0.000 2.928 182 H HA 0.685 5.241 4.556 0.000 0.000 0.371 182 H C -1.135 173.927 175.328 -0.443 0.000 1.186 182 H CA -0.888 54.933 56.048 -0.378 0.000 1.134 182 H CB 1.329 31.047 29.762 -0.072 0.000 1.824 182 H HN 0.409 nan 8.280 nan 0.000 0.554 183 V N 1.451 121.391 119.914 0.043 0.000 2.479 183 V HA 0.037 4.157 4.120 0.001 0.000 0.281 183 V C 0.529 176.651 176.094 0.047 0.000 1.031 183 V CA 0.342 62.710 62.300 0.115 0.000 1.038 183 V CB 0.473 32.422 31.823 0.209 0.000 0.981 183 V HN 0.778 nan 8.190 nan 0.000 0.478 184 E N 4.106 124.284 120.200 -0.036 0.000 2.235 184 E HA 0.520 4.870 4.350 0.001 0.000 0.252 184 E C 0.675 177.280 176.600 0.008 0.000 0.886 184 E CA 0.465 56.856 56.400 -0.014 0.000 0.767 184 E CB 1.121 30.763 29.700 -0.097 0.000 1.205 184 E HN 0.861 nan 8.360 nan 0.000 0.421 185 G N 3.368 112.185 108.800 0.028 0.000 2.609 185 G HA2 -0.378 3.582 3.960 0.001 0.000 0.288 185 G HA3 -0.378 3.582 3.960 0.001 0.000 0.288 185 G C 0.651 175.573 174.900 0.037 0.000 1.211 185 G CA 0.503 45.618 45.100 0.026 0.000 0.963 185 G HN 0.927 nan 8.290 nan 0.000 0.541 186 S N -0.040 115.681 115.700 0.035 0.000 2.629 186 S HA 0.560 5.030 4.470 0.001 0.000 0.236 186 S C 0.773 175.406 174.600 0.055 0.000 1.010 186 S CA 1.070 59.296 58.200 0.044 0.000 0.981 186 S CB 0.512 63.731 63.200 0.032 0.000 0.919 186 S HN 1.337 nan 8.310 nan 0.000 0.514 187 T N 0.337 114.925 114.554 0.057 0.000 2.708 187 T HA 0.725 5.076 4.350 0.001 0.000 0.256 187 T C -1.385 173.408 174.700 0.155 0.000 0.946 187 T CA -0.667 61.483 62.100 0.083 0.000 1.039 187 T CB 0.486 69.380 68.868 0.044 0.000 1.557 187 T HN 0.194 nan 8.240 nan 0.000 0.576 188 F N 1.431 121.337 119.950 -0.074 0.000 2.588 188 F HA 0.571 5.098 4.527 0.000 0.000 0.318 188 F C -1.075 174.639 175.800 -0.144 0.000 1.155 188 F CA -0.968 56.969 58.000 -0.104 0.000 0.967 188 F CB 1.518 40.477 39.000 -0.069 0.000 1.236 188 F HN 0.560 nan 8.300 nan 0.000 0.455 189 V N 2.927 122.509 119.914 -0.553 0.000 2.960 189 V HA 0.788 4.908 4.120 0.001 0.000 0.315 189 V C -2.880 172.912 176.094 -0.502 0.000 1.087 189 V CA -2.985 59.057 62.300 -0.430 0.000 0.982 189 V CB 1.708 33.283 31.823 -0.413 0.000 1.039 189 V HN 0.584 nan 8.190 nan 0.000 0.437 190 P HA 0.142 nan 4.420 nan 0.000 0.266 190 P C -0.910 176.351 177.300 -0.064 0.000 1.195 190 P CA 0.290 63.328 63.100 -0.102 0.000 0.768 190 P CB -0.022 31.658 31.700 -0.034 0.000 0.838 191 Y N 4.781 125.062 120.300 -0.033 0.000 2.597 191 Y HA 0.051 4.601 4.550 0.000 0.000 0.336 191 Y C -1.481 174.458 175.900 0.065 0.000 1.216 191 Y CA -1.112 57.037 58.100 0.082 0.000 1.463 191 Y CB -0.333 38.184 38.460 0.096 0.000 1.303 191 Y HN 0.423 nan 8.280 nan 0.000 0.576 192 P HA -0.091 nan 4.420 nan 0.000 0.264 192 P C -0.964 176.375 177.300 0.065 0.000 1.179 192 P CA 0.118 63.166 63.100 -0.087 0.000 0.763 192 P CB 0.390 31.964 31.700 -0.209 0.000 0.806 193 D N 1.909 122.332 120.400 0.038 0.000 2.414 193 D HA 0.052 4.692 4.640 0.001 0.000 0.251 193 D C 1.336 177.658 176.300 0.037 0.000 1.252 193 D CA -0.409 53.628 54.000 0.061 0.000 0.999 193 D CB 0.351 41.178 40.800 0.046 0.000 1.093 193 D HN 0.260 nan 8.370 nan 0.000 0.515 194 R N -0.223 120.321 120.500 0.074 0.000 2.112 194 R HA -0.244 4.097 4.340 0.001 0.000 0.242 194 R C 2.071 178.394 176.300 0.038 0.000 1.137 194 R CA 2.118 58.276 56.100 0.097 0.000 0.944 194 R CB -0.859 29.556 30.300 0.192 0.000 0.857 194 R HN 0.575 nan 8.270 nan 0.000 0.435 195 A N 0.415 123.261 122.820 0.044 0.000 1.978 195 A HA -0.216 4.104 4.320 0.001 0.000 0.220 195 A C 2.013 179.596 177.584 -0.001 0.000 1.170 195 A CA 1.770 53.824 52.037 0.028 0.000 0.636 195 A CB -0.488 18.527 19.000 0.025 0.000 0.810 195 A HN 0.623 nan 8.150 nan 0.000 0.448 196 E N -0.728 119.460 120.200 -0.021 0.000 2.190 196 E HA 0.007 4.357 4.350 0.001 0.000 0.191 196 E C 1.812 178.369 176.600 -0.071 0.000 0.978 196 E CA 0.395 56.769 56.400 -0.043 0.000 0.839 196 E CB -0.059 29.610 29.700 -0.052 0.000 0.787 196 E HN 0.686 nan 8.360 nan 0.000 0.473 197 I N 1.103 121.608 120.570 -0.109 0.000 2.353 197 I HA -0.207 3.963 4.170 0.001 0.000 0.248 197 I C 2.029 178.056 176.117 -0.149 0.000 1.119 197 I CA 1.052 62.245 61.300 -0.178 0.000 1.417 197 I CB -0.075 37.678 38.000 -0.412 0.000 1.078 197 I HN 0.075 nan 8.210 nan 0.000 0.421 198 E N 0.849 120.991 120.200 -0.096 0.000 2.204 198 E HA -0.112 4.238 4.350 0.001 0.000 0.194 198 E C 1.908 178.516 176.600 0.013 0.000 0.989 198 E CA 0.974 57.369 56.400 -0.009 0.000 0.824 198 E CB -0.059 29.678 29.700 0.061 0.000 0.756 198 E HN 0.455 nan 8.360 nan 0.000 0.477 199 A N 0.979 123.797 122.820 -0.002 0.000 2.302 199 A HA 0.048 4.368 4.320 0.001 0.000 0.219 199 A C 0.492 178.074 177.584 -0.002 0.000 1.243 199 A CA 0.210 52.251 52.037 0.007 0.000 0.856 199 A CB 0.142 19.143 19.000 0.002 0.000 0.893 199 A HN -0.040 nan 8.150 nan 0.000 0.491 200 T N 2.689 117.235 114.554 -0.014 0.000 2.788 200 T HA 0.457 4.808 4.350 0.001 0.000 0.296 200 T C -2.822 171.883 174.700 0.010 0.000 1.009 200 T CA -1.045 61.046 62.100 -0.015 0.000 0.949 200 T CB 1.309 70.151 68.868 -0.044 0.000 0.946 200 T HN 0.057 nan 8.240 nan 0.000 0.453 201 P HA 0.111 nan 4.420 nan 0.000 0.265 201 P C -0.244 177.094 177.300 0.064 0.000 1.193 201 P CA -0.154 62.986 63.100 0.066 0.000 0.765 201 P CB 0.446 32.184 31.700 0.063 0.000 0.823 202 S N 2.141 117.899 115.700 0.097 0.000 2.422 202 S HA 0.015 4.485 4.470 0.001 0.000 0.283 202 S C 1.149 175.798 174.600 0.082 0.000 1.163 202 S CA -0.464 57.771 58.200 0.058 0.000 1.054 202 S CB -0.352 62.835 63.200 -0.021 0.000 0.967 202 S HN 0.402 nan 8.310 nan 0.000 0.499 203 D N 4.078 124.506 120.400 0.047 0.000 2.095 203 D HA -0.054 4.586 4.640 0.001 0.000 0.192 203 D C 0.128 176.462 176.300 0.056 0.000 0.990 203 D CA 1.303 55.330 54.000 0.045 0.000 0.836 203 D CB 0.230 41.041 40.800 0.019 0.000 0.979 203 D HN 0.565 nan 8.370 nan 0.000 0.447 204 K N 1.103 121.522 120.400 0.031 0.000 2.753 204 K HA 0.281 4.602 4.320 0.001 0.000 0.185 204 K C -2.387 174.209 176.600 -0.007 0.000 1.071 204 K CA -1.265 55.040 56.287 0.030 0.000 0.999 204 K CB 2.420 34.934 32.500 0.023 0.000 1.244 204 K HN 0.186 nan 8.250 nan 0.000 0.594 205 P HA 0.029 nan 4.420 nan 0.000 0.269 205 P C 0.508 177.734 177.300 -0.124 0.000 1.215 205 P CA -0.145 62.834 63.100 -0.203 0.000 0.780 205 P CB 1.032 32.390 31.700 -0.570 0.000 0.898 206 L N 0.127 121.276 121.223 -0.124 0.000 2.509 206 L HA 0.289 4.630 4.340 0.001 0.000 0.222 206 L C 1.168 178.005 176.870 -0.054 0.000 1.123 206 L CA 0.640 55.448 54.840 -0.052 0.000 0.856 206 L CB -0.263 41.787 42.059 -0.016 0.000 0.985 206 L HN 0.577 nan 8.230 nan 0.000 0.456 207 A N -1.856 120.873 122.820 -0.152 0.000 2.402 207 A HA 0.472 4.792 4.320 0.001 0.000 0.295 207 A C -2.487 174.938 177.584 -0.265 0.000 1.001 207 A CA -0.725 51.280 52.037 -0.053 0.000 0.592 207 A CB 0.030 19.038 19.000 0.013 0.000 1.404 207 A HN 0.032 nan 8.150 nan 0.000 0.493 208 W N -0.551 120.805 121.300 0.093 0.000 2.915 208 W HA 0.816 5.476 4.660 0.000 0.000 0.337 208 W C -0.092 176.581 176.519 0.257 0.000 1.102 208 W CA -0.160 57.272 57.345 0.145 0.000 1.224 208 W CB 2.181 31.725 29.460 0.141 0.000 1.416 208 W HN 0.741 nan 8.180 nan 0.000 0.503 209 M N 1.723 121.584 119.600 0.434 0.000 2.569 209 M HA 0.442 4.923 4.480 0.001 0.000 0.279 209 M C -0.292 176.055 176.300 0.079 0.000 1.253 209 M CA -1.165 54.300 55.300 0.276 0.000 0.867 209 M CB 2.613 35.245 32.600 0.053 0.000 1.727 209 M HN 0.289 nan 8.290 nan 0.000 0.467 210 R N 1.854 122.212 120.500 -0.236 0.000 2.522 210 R HA 0.100 4.440 4.340 0.001 0.000 0.284 210 R C -1.705 174.551 176.300 -0.074 0.000 1.032 210 R CA -1.189 54.753 56.100 -0.263 0.000 1.049 210 R CB 0.114 30.202 30.300 -0.355 0.000 0.956 210 R HN 0.324 nan 8.270 nan 0.000 0.422 211 P HA -0.254 nan 4.420 nan 0.000 0.215 211 P C 1.001 178.330 177.300 0.048 0.000 1.157 211 P CA 1.440 64.564 63.100 0.039 0.000 0.868 211 P CB 0.085 31.818 31.700 0.055 0.000 0.788 212 E N 1.200 121.424 120.200 0.041 0.000 2.204 212 E HA -0.214 4.136 4.350 0.001 0.000 0.195 212 E C 1.576 178.310 176.600 0.223 0.000 0.990 212 E CA 1.352 57.811 56.400 0.097 0.000 0.821 212 E CB -0.896 28.886 29.700 0.136 0.000 0.750 212 E HN 0.395 nan 8.360 nan 0.000 0.477 213 E N 0.326 120.585 120.200 0.097 0.000 2.158 213 E HA -0.058 4.293 4.350 0.001 0.000 0.191 213 E C 2.137 178.592 176.600 -0.242 0.000 0.982 213 E CA 0.520 56.905 56.400 -0.026 0.000 0.823 213 E CB -0.143 29.477 29.700 -0.134 0.000 0.766 213 E HN 0.131 nan 8.360 nan 0.000 0.468 214 L N 0.674 121.803 121.223 -0.157 0.000 2.083 214 L HA -0.131 4.210 4.340 0.001 0.000 0.209 214 L C 2.011 178.822 176.870 -0.100 0.000 1.083 214 L CA 1.515 56.248 54.840 -0.177 0.000 0.752 214 L CB -0.556 41.442 42.059 -0.102 0.000 0.899 214 L HN 0.042 nan 8.230 nan 0.000 0.433 215 F N -0.970 118.869 119.950 -0.185 0.000 2.161 215 F HA -0.259 4.268 4.527 0.001 0.000 0.300 215 F C 1.873 177.497 175.800 -0.293 0.000 1.089 215 F CA 1.628 59.475 58.000 -0.254 0.000 1.282 215 F CB -0.202 38.598 39.000 -0.334 0.000 1.010 215 F HN 0.111 nan 8.300 nan 0.000 0.485 216 F N -0.917 119.120 119.950 0.145 0.000 2.270 216 F HA -0.057 4.471 4.527 0.001 0.000 0.295 216 F C 2.071 177.882 175.800 0.019 0.000 1.087 216 F CA 0.680 58.746 58.000 0.110 0.000 1.365 216 F CB -1.059 38.058 39.000 0.195 0.000 1.056 216 F HN -0.076 nan 8.300 nan 0.000 0.506 217 L N 0.461 121.712 121.223 0.046 0.000 2.043 217 L HA -0.277 4.064 4.340 0.001 0.000 0.212 217 L C 2.229 179.177 176.870 0.130 0.000 1.075 217 L CA 1.945 56.788 54.840 0.006 0.000 0.752 217 L CB -0.871 41.011 42.059 -0.295 0.000 0.891 217 L HN 0.199 nan 8.230 nan 0.000 0.432 218 Q N -0.978 118.853 119.800 0.052 0.000 2.226 218 Q HA -0.174 4.167 4.340 0.001 0.000 0.204 218 Q C 2.232 178.193 176.000 -0.065 0.000 0.975 218 Q CA 1.726 57.557 55.803 0.047 0.000 0.866 218 Q CB -0.137 28.458 28.738 -0.239 0.000 0.915 218 Q HN 0.599 nan 8.270 nan 0.000 0.440 219 I N -0.081 120.420 120.570 -0.113 0.000 2.716 219 I HA -0.203 3.967 4.170 0.001 0.000 0.259 219 I C 1.959 178.047 176.117 -0.048 0.000 1.172 219 I CA 0.865 62.067 61.300 -0.165 0.000 1.478 219 I CB 0.098 37.991 38.000 -0.179 0.000 1.104 219 I HN 0.201 nan 8.210 nan 0.000 0.439 220 Q N 0.027 119.866 119.800 0.063 0.000 2.302 220 Q HA 0.096 4.436 4.340 0.001 0.000 0.202 220 Q C 1.710 177.748 176.000 0.063 0.000 0.936 220 Q CA 0.891 56.737 55.803 0.072 0.000 0.886 220 Q CB 0.473 29.286 28.738 0.124 0.000 0.986 220 Q HN 0.587 nan 8.270 nan 0.000 0.487 221 G N 0.876 109.771 108.800 0.159 0.000 2.234 221 G HA2 -0.279 3.681 3.960 0.001 0.000 0.235 221 G HA3 -0.279 3.681 3.960 0.001 0.000 0.235 221 G C 0.212 175.319 174.900 0.344 0.000 0.997 221 G CA 0.255 45.480 45.100 0.209 0.000 0.623 221 G HN 0.620 nan 8.290 nan 0.000 0.514 222 S N -1.798 114.058 115.700 0.260 0.000 2.633 222 S HA 0.861 5.331 4.470 0.001 0.000 0.271 222 S C -0.375 174.293 174.600 0.113 0.000 1.112 222 S CA 0.481 58.816 58.200 0.225 0.000 0.828 222 S CB 1.568 64.866 63.200 0.162 0.000 1.086 222 S HN 2.333 nan 8.310 nan 0.000 0.461 223 G N -0.281 108.572 108.800 0.089 0.000 2.338 223 G HA2 0.514 4.475 3.960 0.001 0.000 0.295 223 G HA3 0.514 4.475 3.960 0.001 0.000 0.295 223 G C -1.994 172.949 174.900 0.072 0.000 1.461 223 G CA -0.147 44.999 45.100 0.078 0.000 0.817 223 G HN 1.313 nan 8.290 nan 0.000 0.556 224 V N 0.669 120.626 119.914 0.071 0.000 2.547 224 V HA 0.656 4.776 4.120 0.001 0.000 0.299 224 V C 0.096 176.247 176.094 0.094 0.000 1.040 224 V CA -0.623 61.716 62.300 0.064 0.000 0.913 224 V CB 1.462 33.314 31.823 0.049 0.000 0.992 224 V HN 0.603 nan 8.190 nan 0.000 0.449 225 L N 4.566 125.838 121.223 0.082 0.000 2.346 225 L HA 0.680 5.020 4.340 0.001 0.000 0.276 225 L C -0.916 176.005 176.870 0.085 0.000 1.006 225 L CA -0.815 54.089 54.840 0.106 0.000 0.817 225 L CB 2.130 44.239 42.059 0.082 0.000 1.272 225 L HN 0.328 nan 8.230 nan 0.000 0.421 226 V N 4.001 123.977 119.914 0.102 0.000 2.444 226 V HA 0.394 4.514 4.120 0.001 0.000 0.294 226 V C -0.193 175.942 176.094 0.068 0.000 1.022 226 V CA -0.554 61.791 62.300 0.075 0.000 0.850 226 V CB 2.078 33.942 31.823 0.068 0.000 0.992 226 V HN 0.397 nan 8.190 nan 0.000 0.426 227 L N 7.280 128.526 121.223 0.039 0.000 2.360 227 L HA 0.534 4.874 4.340 0.001 0.000 0.271 227 L C -1.314 175.555 176.870 -0.002 0.000 1.057 227 L CA -1.733 53.113 54.840 0.011 0.000 0.803 227 L CB 1.284 43.348 42.059 0.009 0.000 1.207 227 L HN 0.330 nan 8.230 nan 0.000 0.445 228 P HA -0.184 nan 4.420 nan 0.000 0.217 228 P C 0.160 177.453 177.300 -0.013 0.000 1.148 228 P CA 1.312 64.396 63.100 -0.027 0.000 0.834 228 P CB 0.066 31.732 31.700 -0.056 0.000 0.783 229 D N -2.477 117.917 120.400 -0.011 0.000 2.325 229 D HA 0.170 4.811 4.640 0.001 0.000 0.234 229 D C 1.378 177.679 176.300 0.003 0.000 1.122 229 D CA 0.307 54.305 54.000 -0.004 0.000 0.850 229 D CB -0.953 39.844 40.800 -0.004 0.000 0.921 229 D HN 0.223 nan 8.370 nan 0.000 0.513 230 G N 0.377 109.182 108.800 0.007 0.000 2.234 230 G HA2 -0.372 3.588 3.960 0.001 0.000 0.260 230 G HA3 -0.372 3.588 3.960 0.001 0.000 0.260 230 G C 0.457 175.365 174.900 0.015 0.000 0.987 230 G CA -0.060 45.047 45.100 0.012 0.000 0.625 230 G HN 0.471 nan 8.290 nan 0.000 0.532 231 R N 0.822 121.331 120.500 0.014 0.000 2.538 231 R HA 0.365 4.705 4.340 0.001 0.000 0.282 231 R C 0.424 176.738 176.300 0.024 0.000 1.009 231 R CA 0.421 56.531 56.100 0.017 0.000 1.063 231 R CB 0.253 30.562 30.300 0.016 0.000 0.945 231 R HN 0.379 nan 8.270 nan 0.000 0.414 232 R N 1.770 122.284 120.500 0.024 0.000 2.534 232 R HA 0.356 4.697 4.340 0.001 0.000 0.301 232 R C -0.572 175.746 176.300 0.029 0.000 0.961 232 R CA -0.835 55.283 56.100 0.030 0.000 0.871 232 R CB 1.936 32.254 30.300 0.029 0.000 1.170 232 R HN 0.429 nan 8.270 nan 0.000 0.446 233 V N -0.116 119.818 119.914 0.034 0.000 2.715 233 V HA 0.604 4.724 4.120 0.001 0.000 0.310 233 V C -0.254 175.860 176.094 0.034 0.000 1.054 233 V CA -1.193 61.125 62.300 0.031 0.000 0.928 233 V CB 1.946 33.787 31.823 0.029 0.000 1.007 233 V HN 0.722 nan 8.190 nan 0.000 0.437 234 R N 2.801 123.322 120.500 0.034 0.000 2.297 234 R HA 0.740 5.081 4.340 0.001 0.000 0.308 234 R C -0.080 176.250 176.300 0.050 0.000 1.029 234 R CA 0.197 56.322 56.100 0.041 0.000 0.929 234 R CB 1.286 31.608 30.300 0.037 0.000 1.046 234 R HN 1.161 nan 8.270 nan 0.000 0.461 235 A N 4.554 127.403 122.820 0.049 0.000 2.253 235 A HA 0.444 4.764 4.320 0.001 0.000 0.316 235 A C -0.873 176.835 177.584 0.206 0.000 1.327 235 A CA -0.608 51.461 52.037 0.052 0.000 0.917 235 A CB 0.996 19.904 19.000 -0.153 0.000 1.162 235 A HN 0.494 nan 8.150 nan 0.000 0.535 236 V N 3.276 123.358 119.914 0.281 0.000 2.459 236 V HA 0.297 4.418 4.120 0.001 0.000 0.295 236 V C 0.020 176.321 176.094 0.344 0.000 1.029 236 V CA -0.630 61.839 62.300 0.282 0.000 0.874 236 V CB 1.249 33.169 31.823 0.162 0.000 0.985 236 V HN 0.831 nan 8.190 nan 0.000 0.438 237 F N 4.333 124.348 119.950 0.109 0.000 2.623 237 F HA 0.305 4.832 4.527 0.001 0.000 0.383 237 F C 0.969 176.691 175.800 -0.130 0.000 1.077 237 F CA 0.860 58.757 58.000 -0.172 0.000 1.268 237 F CB 0.800 39.711 39.000 -0.148 0.000 1.053 237 F HN 0.578 nan 8.300 nan 0.000 0.571 238 A N 4.025 126.323 122.820 -0.871 0.000 2.226 238 A HA 0.694 5.014 4.320 0.001 0.000 0.207 238 A C 0.755 177.962 177.584 -0.628 0.000 1.293 238 A CA 0.548 52.286 52.037 -0.499 0.000 0.968 238 A CB -0.353 18.498 19.000 -0.248 0.000 1.044 238 A HN 1.517 nan 8.150 nan 0.000 0.493 239 G N -2.288 105.803 108.800 -1.182 0.000 2.356 239 G HA2 0.446 4.406 3.960 0.001 0.000 0.288 239 G HA3 0.446 4.406 3.960 0.001 0.000 0.288 239 G C -1.028 173.647 174.900 -0.376 0.000 1.302 239 G CA 0.192 44.930 45.100 -0.603 0.000 0.887 239 G HN 0.428 nan 8.290 nan 0.000 0.521 240 T N -0.044 114.500 114.554 -0.016 0.000 2.864 240 T HA 0.474 4.824 4.350 0.001 0.000 0.299 240 T C 0.618 175.404 174.700 0.143 0.000 1.166 240 T CA -0.083 62.051 62.100 0.056 0.000 1.007 240 T CB 1.474 70.393 68.868 0.086 0.000 1.219 240 T HN 0.924 nan 8.240 nan 0.000 0.506 241 N N 0.400 119.192 118.700 0.154 0.000 2.370 241 N HA 0.159 4.900 4.740 0.001 0.000 0.198 241 N C 1.256 176.857 175.510 0.152 0.000 1.156 241 N CA 0.698 53.856 53.050 0.180 0.000 0.839 241 N CB -0.259 38.411 38.487 0.303 0.000 0.989 241 N HN 1.061 nan 8.380 nan 0.000 0.468 242 G N -0.023 108.844 108.800 0.111 0.000 2.166 242 G HA2 -0.300 3.660 3.960 0.001 0.000 0.260 242 G HA3 -0.300 3.660 3.960 0.001 0.000 0.260 242 G C -0.234 174.724 174.900 0.096 0.000 0.986 242 G CA 0.373 45.534 45.100 0.102 0.000 0.683 242 G HN 0.453 nan 8.290 nan 0.000 0.527 243 K N 0.689 121.148 120.400 0.098 0.000 2.098 243 K HA 0.515 4.835 4.320 0.001 0.000 0.258 243 K C -2.402 174.244 176.600 0.078 0.000 0.973 243 K CA -1.783 54.553 56.287 0.082 0.000 0.898 243 K CB 2.089 34.638 32.500 0.081 0.000 1.057 243 K HN 0.138 nan 8.250 nan 0.000 0.447 244 P HA 0.126 nan 4.420 nan 0.000 0.282 244 P C -0.492 176.870 177.300 0.103 0.000 1.249 244 P CA -0.525 62.626 63.100 0.086 0.000 0.806 244 P CB 0.427 32.165 31.700 0.063 0.000 0.984 245 F N 3.112 123.056 119.950 -0.011 0.000 2.563 245 F HA 0.157 4.684 4.527 0.000 0.000 0.363 245 F C -0.490 175.312 175.800 0.004 0.000 1.123 245 F CA 0.467 58.454 58.000 -0.022 0.000 1.307 245 F CB 0.396 39.374 39.000 -0.036 0.000 1.115 245 F HN 0.020 nan 8.300 nan 0.000 0.592 246 V N 6.452 125.891 119.914 -0.791 0.000 2.443 246 V HA 0.447 4.567 4.120 0.001 0.000 0.293 246 V C 0.520 176.013 176.094 -1.001 0.000 1.021 246 V CA -0.618 61.311 62.300 -0.619 0.000 0.848 246 V CB 1.028 32.679 31.823 -0.287 0.000 0.998 246 V HN 1.075 nan 8.190 nan 0.000 0.424 247 G N 3.486 111.853 108.800 -0.722 0.000 2.594 247 G HA2 0.403 4.363 3.960 0.001 0.000 0.243 247 G HA3 0.403 4.363 3.960 0.001 0.000 0.243 247 G C 0.698 175.501 174.900 -0.160 0.000 1.229 247 G CA -0.076 44.826 45.100 -0.330 0.000 0.843 247 G HN 0.989 nan 8.290 nan 0.000 0.578 248 I N -1.681 118.867 120.570 -0.035 0.000 4.154 248 I HA 0.346 4.517 4.170 0.001 0.000 0.334 248 I C 1.949 178.029 176.117 -0.061 0.000 1.371 248 I CA 0.400 61.660 61.300 -0.067 0.000 1.110 248 I CB 0.283 38.222 38.000 -0.101 0.000 1.085 248 I HN 0.435 nan 8.210 nan 0.000 0.398 249 A N 2.503 125.323 122.820 -0.000 0.000 1.859 249 A HA -0.180 4.140 4.320 0.001 0.000 0.217 249 A C 2.083 179.635 177.584 -0.055 0.000 1.198 249 A CA 2.145 54.176 52.037 -0.010 0.000 0.629 249 A CB -0.758 18.268 19.000 0.044 0.000 0.830 249 A HN 0.405 nan 8.150 nan 0.000 0.446 250 I N -0.139 120.408 120.570 -0.040 0.000 2.439 250 I HA -0.124 4.046 4.170 0.001 0.000 0.251 250 I C 2.745 178.816 176.117 -0.076 0.000 1.139 250 I CA 1.114 62.384 61.300 -0.050 0.000 1.438 250 I CB -0.380 37.603 38.000 -0.029 0.000 1.085 250 I HN 0.319 nan 8.210 nan 0.000 0.427 251 A N -0.428 122.339 122.820 -0.089 0.000 2.015 251 A HA -0.157 4.164 4.320 0.001 0.000 0.219 251 A C 2.327 179.820 177.584 -0.153 0.000 1.163 251 A CA 1.399 53.372 52.037 -0.106 0.000 0.646 251 A CB -0.477 18.461 19.000 -0.103 0.000 0.806 251 A HN 0.348 nan 8.150 nan 0.000 0.448 252 M N -1.689 117.794 119.600 -0.195 0.000 2.193 252 M HA -0.033 4.447 4.480 0.001 0.000 0.265 252 M C 2.411 178.558 176.300 -0.255 0.000 1.071 252 M CA 1.048 56.163 55.300 -0.309 0.000 1.140 252 M CB -0.211 32.156 32.600 -0.388 0.000 1.369 252 M HN 0.333 nan 8.290 nan 0.000 0.423 253 R N 0.865 121.263 120.500 -0.170 0.000 2.081 253 R HA -0.131 4.210 4.340 0.001 0.000 0.235 253 R C 0.093 176.332 176.300 -0.101 0.000 1.131 253 R CA 1.388 57.415 56.100 -0.122 0.000 0.960 253 R CB -0.434 29.820 30.300 -0.077 0.000 0.856 253 R HN 0.301 nan 8.270 nan 0.000 0.436 254 D N 0.564 120.909 120.400 -0.092 0.000 2.652 254 D HA 0.014 4.654 4.640 0.001 0.000 0.247 254 D C 0.520 176.771 176.300 -0.083 0.000 1.232 254 D CA 0.556 54.512 54.000 -0.073 0.000 0.863 254 D CB 0.255 41.020 40.800 -0.059 0.000 1.023 254 D HN 0.161 nan 8.370 nan 0.000 0.474 255 K N -0.989 119.347 120.400 -0.107 0.000 2.585 255 K HA 0.218 4.538 4.320 0.001 0.000 0.210 255 K C 0.669 177.210 176.600 -0.100 0.000 1.294 255 K CA 0.100 56.321 56.287 -0.110 0.000 1.025 255 K CB 1.027 33.431 32.500 -0.160 0.000 1.076 255 K HN 0.058 nan 8.250 nan 0.000 0.613 256 G N 2.039 110.784 108.800 -0.091 0.000 2.256 256 G HA2 -0.217 3.744 3.960 0.001 0.000 0.272 256 G HA3 -0.217 3.744 3.960 0.001 0.000 0.272 256 G C -0.550 174.303 174.900 -0.079 0.000 1.076 256 G CA 0.220 45.282 45.100 -0.063 0.000 0.882 256 G HN 0.050 nan 8.290 nan 0.000 0.497 264 S N 1.216 116.944 115.700 0.047 0.000 2.634 264 S HA 0.758 5.228 4.470 0.001 0.000 0.261 264 S C 1.948 176.592 174.600 0.074 0.000 1.271 264 S CA -0.134 58.098 58.200 0.053 0.000 0.985 264 S CB 0.890 64.107 63.200 0.029 0.000 0.968 264 S HN 0.429 nan 8.310 nan 0.000 0.568 265 A N 0.413 123.270 122.820 0.061 0.000 1.902 265 A HA -0.108 4.213 4.320 0.001 0.000 0.217 265 A C 1.888 179.435 177.584 -0.061 0.000 1.181 265 A CA 1.831 53.890 52.037 0.037 0.000 0.623 265 A CB -1.220 17.746 19.000 -0.056 0.000 0.818 265 A HN 0.905 nan 8.150 nan 0.000 0.443 266 D N -0.205 120.160 120.400 -0.058 0.000 2.144 266 D HA -0.017 4.623 4.640 0.001 0.000 0.200 266 D C 2.093 178.413 176.300 0.033 0.000 0.978 266 D CA 1.342 55.314 54.000 -0.046 0.000 0.833 266 D CB -0.172 40.608 40.800 -0.034 0.000 0.961 266 D HN 0.348 nan 8.370 nan 0.000 0.470 267 A N -0.069 122.787 122.820 0.059 0.000 1.968 267 A HA -0.044 4.276 4.320 0.001 0.000 0.217 267 A C 2.387 180.066 177.584 0.158 0.000 1.169 267 A CA 0.636 52.732 52.037 0.097 0.000 0.638 267 A CB -0.437 18.607 19.000 0.073 0.000 0.812 267 A HN 0.274 nan 8.150 nan 0.000 0.446 268 I N -1.087 119.586 120.570 0.172 0.000 2.333 268 I HA -0.155 4.015 4.170 0.001 0.000 0.246 268 I C 2.597 178.911 176.117 0.329 0.000 1.106 268 I CA 1.270 62.712 61.300 0.238 0.000 1.411 268 I CB -0.212 37.947 38.000 0.265 0.000 1.082 268 I HN 0.350 nan 8.210 nan 0.000 0.420 269 R N 0.573 121.255 120.500 0.303 0.000 2.073 269 R HA -0.171 4.169 4.340 0.001 0.000 0.234 269 R C 2.235 178.663 176.300 0.213 0.000 1.134 269 R CA 2.146 58.427 56.100 0.302 0.000 0.952 269 R CB -0.411 29.949 30.300 0.101 0.000 0.850 269 R HN 0.200 nan 8.270 nan 0.000 0.433 270 T N 0.037 114.691 114.554 0.167 0.000 2.635 270 T HA -0.231 4.119 4.350 0.001 0.000 0.267 270 T C 1.120 175.933 174.700 0.188 0.000 1.040 270 T CA 1.752 63.934 62.100 0.137 0.000 1.156 270 T CB -0.471 68.465 68.868 0.114 0.000 0.863 270 T HN 0.563 nan 8.240 nan 0.000 0.430 271 W N 1.386 122.746 121.300 0.100 0.000 2.338 271 W HA -0.058 4.602 4.660 0.000 0.000 0.304 271 W C 1.814 178.444 176.519 0.185 0.000 1.212 271 W CA 0.962 58.401 57.345 0.157 0.000 1.264 271 W CB -0.387 29.128 29.460 0.091 0.000 1.142 271 W HN 0.185 nan 8.180 nan 0.000 0.512 272 L N 0.195 121.684 121.223 0.443 0.000 2.093 272 L HA -0.139 4.202 4.340 0.001 0.000 0.208 272 L C 2.706 179.592 176.870 0.025 0.000 1.085 272 L CA 1.141 56.146 54.840 0.274 0.000 0.755 272 L CB -1.272 40.935 42.059 0.248 0.000 0.904 272 L HN 0.088 nan 8.230 nan 0.000 0.435 273 A N 0.115 122.955 122.820 0.032 0.000 1.873 273 A HA -0.211 4.110 4.320 0.001 0.000 0.215 273 A C 2.162 179.663 177.584 -0.138 0.000 1.186 273 A CA 1.578 53.593 52.037 -0.037 0.000 0.616 273 A CB -0.428 18.568 19.000 -0.006 0.000 0.823 273 A HN 0.415 nan 8.150 nan 0.000 0.442 274 E N -1.230 118.846 120.200 -0.206 0.000 2.204 274 E HA -0.169 4.181 4.350 0.001 0.000 0.194 274 E C 0.897 177.123 176.600 -0.624 0.000 0.989 274 E CA 1.180 57.350 56.400 -0.383 0.000 0.824 274 E CB -0.136 29.311 29.700 -0.421 0.000 0.756 274 E HN 0.839 nan 8.360 nan 0.000 0.477 275 H N -0.557 118.181 119.070 -0.553 0.000 2.505 275 H HA 0.169 4.726 4.556 0.000 0.000 0.286 275 H C -0.072 175.051 175.328 -0.341 0.000 1.072 275 H CA -0.358 55.334 56.048 -0.593 0.000 1.141 275 H CB 0.174 29.207 29.762 -1.215 0.000 1.550 275 H HN -0.114 nan 8.280 nan 0.000 0.547 276 R N 1.270 121.667 120.500 -0.173 0.000 2.500 276 R HA 0.145 4.485 4.340 0.001 0.000 0.281 276 R C 0.371 176.637 176.300 -0.057 0.000 0.953 276 R CA 1.369 57.417 56.100 -0.087 0.000 1.108 276 R CB -0.171 30.081 30.300 -0.081 0.000 0.901 276 R HN 0.643 nan 8.270 nan 0.000 0.410 277 G N 4.142 112.932 108.800 -0.017 0.000 2.280 277 G HA2 -0.163 3.797 3.960 0.001 0.000 0.277 277 G HA3 -0.163 3.797 3.960 0.001 0.000 0.277 277 G C -2.290 172.622 174.900 0.021 0.000 1.288 277 G CA -0.466 44.635 45.100 0.001 0.000 1.075 277 G HN 0.446 nan 8.290 nan 0.000 0.480 278 P HA -0.050 nan 4.420 nan 0.000 0.216 278 P C 1.569 178.902 177.300 0.054 0.000 1.154 278 P CA 1.996 65.119 63.100 0.037 0.000 0.865 278 P CB 0.046 31.764 31.700 0.031 0.000 0.789 279 E N -0.833 119.403 120.200 0.060 0.000 2.017 279 E HA -0.165 4.186 4.350 0.001 0.000 0.193 279 E C 2.132 178.837 176.600 0.176 0.000 0.997 279 E CA 1.279 57.745 56.400 0.110 0.000 0.804 279 E CB -0.569 29.187 29.700 0.092 0.000 0.757 279 E HN 0.104 nan 8.360 nan 0.000 0.448 280 A N 1.693 124.586 122.820 0.123 0.000 1.877 280 A HA -0.236 4.084 4.320 0.001 0.000 0.216 280 A C 1.750 179.396 177.584 0.104 0.000 1.186 280 A CA 1.939 54.086 52.037 0.183 0.000 0.620 280 A CB -0.576 18.466 19.000 0.070 0.000 0.822 280 A HN 0.150 nan 8.150 nan 0.000 0.443 281 D N 0.195 120.634 120.400 0.065 0.000 2.133 281 D HA -0.130 4.511 4.640 0.001 0.000 0.195 281 D C 2.159 178.487 176.300 0.046 0.000 0.997 281 D CA 1.641 55.671 54.000 0.050 0.000 0.840 281 D CB -0.481 40.352 40.800 0.055 0.000 0.947 281 D HN 0.452 nan 8.370 nan 0.000 0.452 282 A N 1.170 124.022 122.820 0.054 0.000 1.972 282 A HA -0.136 4.184 4.320 0.001 0.000 0.219 282 A C 2.144 179.738 177.584 0.016 0.000 1.169 282 A CA 1.220 53.280 52.037 0.038 0.000 0.635 282 A CB -0.541 18.485 19.000 0.044 0.000 0.810 282 A HN 0.385 nan 8.150 nan 0.000 0.446 283 I N -2.621 117.956 120.570 0.012 0.000 2.852 283 I HA 0.004 4.174 4.170 0.001 0.000 0.264 283 I C 1.919 177.983 176.117 -0.088 0.000 1.179 283 I CA 1.399 62.669 61.300 -0.050 0.000 1.480 283 I CB -0.841 37.096 38.000 -0.104 0.000 1.111 283 I HN 0.292 nan 8.210 nan 0.000 0.441 284 M N 0.733 120.268 119.600 -0.108 0.000 2.358 284 M HA -0.081 4.400 4.480 0.001 0.000 0.264 284 M C 2.199 178.543 176.300 0.074 0.000 1.064 284 M CA 1.318 56.522 55.300 -0.159 0.000 1.093 284 M CB -0.338 32.123 32.600 -0.232 0.000 1.401 284 M HN 0.203 nan 8.290 nan 0.000 0.440 285 R N 0.253 120.782 120.500 0.049 0.000 2.280 285 R HA -0.001 4.339 4.340 0.001 0.000 0.207 285 R C 1.774 178.099 176.300 0.040 0.000 1.043 285 R CA 0.692 56.831 56.100 0.065 0.000 1.006 285 R CB -0.224 30.103 30.300 0.044 0.000 0.885 285 R HN 0.427 nan 8.270 nan 0.000 0.467 286 L N 0.340 121.569 121.223 0.010 0.000 2.376 286 L HA -0.069 4.272 4.340 0.001 0.000 0.219 286 L C 0.662 177.512 176.870 -0.033 0.000 1.133 286 L CA 0.313 55.140 54.840 -0.021 0.000 0.816 286 L CB -0.354 41.673 42.059 -0.053 0.000 0.933 286 L HN 0.059 nan 8.230 nan 0.000 0.449 287 N N 0.605 119.315 118.700 0.016 0.000 2.437 287 N HA 0.131 4.872 4.740 0.001 0.000 0.243 287 N C -1.935 173.596 175.510 0.035 0.000 1.041 287 N CA -2.012 51.025 53.050 -0.022 0.000 0.940 287 N CB 1.243 39.759 38.487 0.047 0.000 1.133 287 N HN -0.168 nan 8.380 nan 0.000 0.506 288 P HA -0.028 nan 4.420 nan 0.000 0.227 288 P C 0.101 177.446 177.300 0.075 0.000 1.161 288 P CA 0.382 63.509 63.100 0.046 0.000 0.788 288 P CB 0.250 31.966 31.700 0.027 0.000 0.822 289 R N 0.018 120.553 120.500 0.058 0.000 2.679 289 R HA 0.143 4.484 4.340 0.001 0.000 0.268 289 R C -1.073 175.264 176.300 0.063 0.000 1.044 289 R CA 0.124 56.266 56.100 0.069 0.000 1.105 289 R CB -0.062 30.291 30.300 0.088 0.000 0.989 289 R HN 0.034 nan 8.270 nan 0.000 0.447 290 Y N 2.855 123.073 120.300 -0.136 0.000 2.401 290 Y HA 0.308 4.858 4.550 0.000 0.000 0.330 290 Y C -1.427 174.190 175.900 -0.472 0.000 1.071 290 Y CA -0.798 57.129 58.100 -0.288 0.000 1.049 290 Y CB 1.594 39.867 38.460 -0.312 0.000 1.239 290 Y HN 0.277 nan 8.280 nan 0.000 0.437 291 V N 6.724 126.159 119.914 -0.798 0.000 2.483 291 V HA 0.469 4.590 4.120 0.001 0.000 0.295 291 V C -0.743 174.830 176.094 -0.867 0.000 1.035 291 V CA -0.535 61.340 62.300 -0.708 0.000 0.896 291 V CB 1.263 32.784 31.823 -0.503 0.000 0.986 291 V HN 0.589 nan 8.190 nan 0.000 0.447 292 F N 3.279 122.902 119.950 -0.545 0.000 2.523 292 F HA 0.789 5.317 4.527 0.001 0.000 0.329 292 F C -0.223 175.186 175.800 -0.652 0.000 1.061 292 F CA -0.676 57.142 58.000 -0.304 0.000 0.967 292 F CB 1.617 40.497 39.000 -0.200 0.000 1.218 292 F HN 0.279 nan 8.300 nan 0.000 0.480 293 F N -0.232 119.739 119.950 0.034 0.000 2.675 293 F HA 0.713 5.240 4.527 0.000 0.000 0.324 293 F C -0.428 175.359 175.800 -0.022 0.000 1.106 293 F CA -1.155 56.821 58.000 -0.041 0.000 0.970 293 F CB 2.045 41.028 39.000 -0.029 0.000 1.385 293 F HN 0.335 nan 8.300 nan 0.000 0.489 294 R N -0.712 119.907 120.500 0.199 0.000 2.888 294 R HA 0.845 5.185 4.340 0.001 0.000 0.266 294 R C -1.593 174.780 176.300 0.122 0.000 1.020 294 R CA -0.889 55.282 56.100 0.118 0.000 0.963 294 R CB 1.783 32.119 30.300 0.060 0.000 1.197 294 R HN 0.659 nan 8.270 nan 0.000 0.481 295 T N -1.265 113.333 114.554 0.074 0.000 2.856 295 T HA 0.584 4.934 4.350 0.001 0.000 0.283 295 T C -0.383 174.343 174.700 0.044 0.000 1.008 295 T CA -0.781 61.353 62.100 0.057 0.000 0.997 295 T CB 1.729 70.619 68.868 0.037 0.000 0.992 295 T HN 0.347 nan 8.240 nan 0.000 0.454 296 V N 3.507 123.446 119.914 0.041 0.000 2.487 296 V HA 0.525 4.645 4.120 0.001 0.000 0.298 296 V C -2.344 173.765 176.094 0.025 0.000 1.028 296 V CA -2.417 59.901 62.300 0.030 0.000 0.860 296 V CB 1.461 33.300 31.823 0.028 0.000 0.991 296 V HN 0.832 nan 8.190 nan 0.000 0.427 297 P HA 0.191 nan 4.420 nan 0.000 0.267 297 P C -0.929 176.379 177.300 0.013 0.000 1.205 297 P CA 0.265 63.375 63.100 0.018 0.000 0.765 297 P CB 0.927 32.636 31.700 0.016 0.000 0.828 298 D N 2.335 122.743 120.400 0.013 0.000 2.375 298 D HA 0.116 4.756 4.640 0.001 0.000 0.241 298 D C -0.753 175.551 176.300 0.008 0.000 1.361 298 D CA -0.151 53.853 54.000 0.007 0.000 0.995 298 D CB 0.826 41.630 40.800 0.007 0.000 1.312 298 D HN 0.160 nan 8.370 nan 0.000 0.576 299 D N 2.027 122.430 120.400 0.005 0.000 2.462 299 D HA 0.184 4.824 4.640 0.001 0.000 0.221 299 D C 0.929 177.231 176.300 0.003 0.000 1.173 299 D CA -0.201 53.802 54.000 0.006 0.000 0.831 299 D CB 1.058 41.862 40.800 0.007 0.000 1.001 299 D HN 0.492 nan 8.370 nan 0.000 0.499 300 G N 1.073 109.872 108.800 -0.001 0.000 2.684 300 G HA2 -0.018 3.942 3.960 0.001 0.000 0.255 300 G HA3 -0.018 3.942 3.960 0.001 0.000 0.255 300 G C 1.245 176.148 174.900 0.005 0.000 1.219 300 G CA -0.223 44.875 45.100 -0.003 0.000 0.901 300 G HN 0.125 nan 8.290 nan 0.000 0.548 301 K N -0.864 119.540 120.400 0.007 0.000 2.103 301 K HA -0.007 4.313 4.320 0.001 0.000 0.207 301 K C 0.492 177.109 176.600 0.028 0.000 1.048 301 K CA 1.212 57.508 56.287 0.016 0.000 0.930 301 K CB 0.065 32.575 32.500 0.016 0.000 0.716 301 K HN 0.373 nan 8.250 nan 0.000 0.444 302 E N 0.499 120.715 120.200 0.027 0.000 2.359 302 E HA 0.367 4.717 4.350 0.001 0.000 0.266 302 E C -2.660 173.939 176.600 -0.001 0.000 0.920 302 E CA -2.613 53.814 56.400 0.045 0.000 0.788 302 E CB 1.757 31.508 29.700 0.085 0.000 1.279 302 E HN -0.022 nan 8.360 nan 0.000 0.438 303 P HA 0.186 nan 4.420 nan 0.000 0.274 303 P C -0.817 176.421 177.300 -0.104 0.000 1.246 303 P CA -0.335 62.742 63.100 -0.039 0.000 0.795 303 P CB 0.568 32.259 31.700 -0.015 0.000 1.006 304 A N 1.355 124.126 122.820 -0.083 0.000 2.371 304 A HA 0.556 4.876 4.320 0.001 0.000 0.257 304 A C 0.876 178.383 177.584 -0.128 0.000 1.089 304 A CA 0.168 52.142 52.037 -0.105 0.000 0.794 304 A CB -0.465 18.493 19.000 -0.070 0.000 1.029 304 A HN 0.635 nan 8.150 nan 0.000 0.488 305 G N -0.696 108.003 108.800 -0.167 0.000 2.532 305 G HA2 0.490 4.451 3.960 0.001 0.000 0.291 305 G HA3 0.490 4.451 3.960 0.001 0.000 0.291 305 G C 1.108 175.910 174.900 -0.164 0.000 1.349 305 G CA 0.133 45.135 45.100 -0.164 0.000 1.038 305 G HN 1.333 nan 8.290 nan 0.000 0.518 306 A N -0.848 121.866 122.820 -0.177 0.000 2.024 306 A HA 0.167 4.488 4.320 0.001 0.000 0.220 306 A C 2.486 179.898 177.584 -0.286 0.000 1.164 306 A CA 2.309 54.254 52.037 -0.154 0.000 0.643 306 A CB -0.651 18.325 19.000 -0.039 0.000 0.806 306 A HN 1.282 nan 8.150 nan 0.000 0.451 307 A N -1.796 120.666 122.820 -0.597 0.000 2.239 307 A HA 0.365 4.685 4.320 0.001 0.000 0.209 307 A C 1.961 179.416 177.584 -0.215 0.000 1.171 307 A CA 1.301 52.989 52.037 -0.580 0.000 0.768 307 A CB -1.000 17.540 19.000 -0.767 0.000 0.790 307 A HN 1.873 nan 8.150 nan 0.000 0.478 308 G N -2.115 106.587 108.800 -0.163 0.000 2.179 308 G HA2 -0.213 3.747 3.960 0.001 0.000 0.260 308 G HA3 -0.213 3.747 3.960 0.001 0.000 0.260 308 G C 0.227 175.072 174.900 -0.091 0.000 0.977 308 G CA 0.348 45.392 45.100 -0.092 0.000 0.641 308 G HN 0.826 nan 8.290 nan 0.000 0.533 309 V N 0.854 120.694 119.914 -0.123 0.000 2.630 309 V HA 0.811 4.932 4.120 0.001 0.000 0.305 309 V C 0.911 176.936 176.094 -0.115 0.000 1.046 309 V CA -0.353 61.885 62.300 -0.103 0.000 0.934 309 V CB 1.736 33.498 31.823 -0.101 0.000 1.003 309 V HN 1.081 nan 8.190 nan 0.000 0.451 310 A N 4.605 127.371 122.820 -0.091 0.000 2.425 310 A HA 0.611 4.931 4.320 0.001 0.000 0.249 310 A C -0.417 177.096 177.584 -0.119 0.000 1.084 310 A CA -0.182 51.797 52.037 -0.096 0.000 0.781 310 A CB -0.069 18.897 19.000 -0.057 0.000 1.019 310 A HN 0.759 nan 8.150 nan 0.000 0.490 311 L N 4.275 125.384 121.223 -0.189 0.000 2.264 311 L HA 0.359 4.700 4.340 0.001 0.000 0.289 311 L C -2.013 174.836 176.870 -0.035 0.000 1.044 311 L CA -1.873 52.822 54.840 -0.241 0.000 0.807 311 L CB 1.440 43.064 42.059 -0.725 0.000 1.192 311 L HN 0.504 nan 8.230 nan 0.000 0.425 312 P HA 0.200 nan 4.420 nan 0.000 0.276 312 P C -2.572 174.843 177.300 0.192 0.000 1.264 312 P CA -1.721 61.441 63.100 0.103 0.000 0.769 312 P CB 0.362 32.103 31.700 0.068 0.000 0.840 313 P HA 0.006 nan 4.420 nan 0.000 0.261 313 P C 1.217 178.519 177.300 0.003 0.000 1.183 313 P CA 1.374 64.506 63.100 0.053 0.000 0.761 313 P CB -0.140 31.544 31.700 -0.027 0.000 0.785 314 G N 3.364 112.135 108.800 -0.047 0.000 2.179 314 G HA2 -0.263 3.698 3.960 0.001 0.000 0.260 314 G HA3 -0.263 3.698 3.960 0.001 0.000 0.260 314 G C 0.948 175.852 174.900 0.007 0.000 0.977 314 G CA -0.231 44.838 45.100 -0.051 0.000 0.641 314 G HN 0.517 nan 8.290 nan 0.000 0.533 315 R N -0.487 120.053 120.500 0.067 0.000 2.541 315 R HA 0.616 4.956 4.340 0.001 0.000 0.332 315 R C 0.580 176.962 176.300 0.137 0.000 0.951 315 R CA 0.782 56.943 56.100 0.103 0.000 1.136 315 R CB 0.727 31.095 30.300 0.113 0.000 1.449 315 R HN 0.951 nan 8.270 nan 0.000 0.531 316 A N 1.488 124.391 122.820 0.139 0.000 2.386 316 A HA 0.777 5.097 4.320 0.001 0.000 0.311 316 A C -0.174 177.502 177.584 0.155 0.000 1.068 316 A CA -0.758 51.362 52.037 0.138 0.000 0.743 316 A CB 1.253 20.306 19.000 0.089 0.000 1.258 316 A HN 0.223 nan 8.150 nan 0.000 0.429 317 I N -0.738 119.915 120.570 0.139 0.000 2.740 317 I HA 0.875 5.045 4.170 0.001 0.000 0.303 317 I C 0.135 176.341 176.117 0.149 0.000 1.044 317 I CA -1.097 60.285 61.300 0.136 0.000 1.064 317 I CB 2.192 40.198 38.000 0.010 0.000 1.249 317 I HN 0.627 nan 8.210 nan 0.000 0.433 318 A N 4.365 127.279 122.820 0.157 0.000 2.306 318 A HA 0.829 5.149 4.320 0.001 0.000 0.314 318 A C -0.141 177.449 177.584 0.009 0.000 1.164 318 A CA -0.403 51.665 52.037 0.051 0.000 0.822 318 A CB 1.106 20.019 19.000 -0.144 0.000 1.130 318 A HN 1.069 nan 8.150 nan 0.000 0.496 319 V N -0.978 118.968 119.914 0.054 0.000 3.167 319 V HA 0.592 4.713 4.120 0.001 0.000 0.310 319 V C -0.710 175.441 176.094 0.094 0.000 1.207 319 V CA -1.041 61.283 62.300 0.041 0.000 1.059 319 V CB 1.804 33.650 31.823 0.038 0.000 1.079 319 V HN 0.742 nan 8.190 nan 0.000 0.446 320 D N 1.937 122.422 120.400 0.142 0.000 2.336 320 D HA 0.403 5.043 4.640 0.001 0.000 0.249 320 D C -1.851 174.537 176.300 0.146 0.000 1.213 320 D CA -1.825 52.269 54.000 0.157 0.000 0.870 320 D CB 1.964 42.906 40.800 0.236 0.000 1.076 320 D HN 0.426 nan 8.370 nan 0.000 0.483 321 P HA 0.064 nan 4.420 nan 0.000 0.233 321 P C 1.238 178.474 177.300 -0.108 0.000 1.167 321 P CA 0.288 63.327 63.100 -0.102 0.000 0.770 321 P CB 0.286 31.863 31.700 -0.207 0.000 0.837 322 G N -1.806 106.942 108.800 -0.086 0.000 2.509 322 G HA2 -0.206 3.755 3.960 0.001 0.000 0.218 322 G HA3 -0.206 3.755 3.960 0.001 0.000 0.218 322 G C 0.848 175.507 174.900 -0.402 0.000 1.124 322 G CA 0.560 45.519 45.100 -0.236 0.000 0.776 322 G HN 0.265 nan 8.290 nan 0.000 0.547 323 Y N -1.262 118.936 120.300 -0.171 0.000 2.589 323 Y HA 0.323 4.874 4.550 0.001 0.000 0.271 323 Y C 0.633 176.259 175.900 -0.457 0.000 1.107 323 Y CA -0.245 57.642 58.100 -0.355 0.000 1.273 323 Y CB 0.765 38.908 38.460 -0.529 0.000 1.266 323 Y HN 0.117 nan 8.280 nan 0.000 0.504 324 H N -0.079 119.080 119.070 0.148 0.000 2.689 324 H HA 0.647 5.203 4.556 0.000 0.000 0.346 324 H C -0.612 174.747 175.328 0.052 0.000 1.037 324 H CA -1.007 55.134 56.048 0.155 0.000 1.234 324 H CB 1.627 31.460 29.762 0.119 0.000 1.572 324 H HN 0.100 nan 8.280 nan 0.000 0.524 325 A N 3.405 126.348 122.820 0.204 0.000 2.354 325 A HA 0.330 4.650 4.320 0.001 0.000 0.269 325 A C -0.628 177.063 177.584 0.179 0.000 1.109 325 A CA -0.461 51.616 52.037 0.067 0.000 0.800 325 A CB 0.041 19.097 19.000 0.094 0.000 1.045 325 A HN 0.484 nan 8.150 nan 0.000 0.489 326 Y N 0.735 121.123 120.300 0.146 0.000 2.702 326 Y HA 0.297 4.847 4.550 0.000 0.000 0.336 326 Y C 1.748 177.724 175.900 0.128 0.000 1.235 326 Y CA 1.196 59.371 58.100 0.126 0.000 1.492 326 Y CB 0.085 38.590 38.460 0.074 0.000 1.308 326 Y HN 1.275 nan 8.280 nan 0.000 0.589 327 G N 0.920 109.905 108.800 0.309 0.000 2.241 327 G HA2 -0.225 3.736 3.960 0.001 0.000 0.244 327 G HA3 -0.225 3.736 3.960 0.001 0.000 0.244 327 G C 0.686 175.735 174.900 0.247 0.000 0.998 327 G CA -0.128 45.080 45.100 0.181 0.000 0.621 327 G HN 1.186 nan 8.290 nan 0.000 0.519 328 G N 0.057 109.067 108.800 0.350 0.000 2.391 328 G HA2 0.404 4.364 3.960 0.001 0.000 0.234 328 G HA3 0.404 4.364 3.960 0.001 0.000 0.234 328 G C -0.342 174.808 174.900 0.417 0.000 1.284 328 G CA 0.196 45.507 45.100 0.352 0.000 0.873 328 G HN 0.625 nan 8.290 nan 0.000 0.549 329 F N 2.262 122.230 119.950 0.029 0.000 2.415 329 F HA 0.678 5.205 4.527 0.001 0.000 0.348 329 F C -0.768 174.922 175.800 -0.184 0.000 1.119 329 F CA -1.930 56.117 58.000 0.078 0.000 1.069 329 F CB 0.970 40.014 39.000 0.074 0.000 1.124 329 F HN 0.408 nan 8.300 nan 0.000 0.472 330 Y N 4.020 124.364 120.300 0.073 0.000 2.576 330 Y HA 0.334 4.884 4.550 0.000 0.000 0.346 330 Y C -0.888 174.989 175.900 -0.038 0.000 1.018 330 Y CA -1.148 56.949 58.100 -0.005 0.000 1.050 330 Y CB 1.952 40.431 38.460 0.031 0.000 1.280 330 Y HN 0.626 nan 8.280 nan 0.000 0.474 331 W N 5.215 126.543 121.300 0.047 0.000 2.532 331 W HA 0.664 5.324 4.660 0.000 0.000 0.321 331 W C -2.239 174.376 176.519 0.161 0.000 1.037 331 W CA -1.034 56.333 57.345 0.037 0.000 1.220 331 W CB 1.235 30.674 29.460 -0.036 0.000 1.361 331 W HN 0.465 nan 8.180 nan 0.000 0.468 332 L N 5.812 126.705 121.223 -0.550 0.000 2.282 332 L HA 0.218 4.558 4.340 0.001 0.000 0.288 332 L C -0.315 176.218 176.870 -0.561 0.000 1.033 332 L CA -0.316 54.295 54.840 -0.380 0.000 0.807 332 L CB 1.313 43.204 42.059 -0.279 0.000 1.209 332 L HN 0.330 nan 8.230 nan 0.000 0.423 333 D N 3.313 123.647 120.400 -0.109 0.000 2.464 333 D HA 0.571 5.211 4.640 0.001 0.000 0.243 333 D C -0.828 175.516 176.300 0.073 0.000 1.104 333 D CA -0.133 53.895 54.000 0.047 0.000 0.883 333 D CB 1.487 42.508 40.800 0.368 0.000 1.050 333 D HN 0.559 nan 8.370 nan 0.000 0.524 334 A N 2.211 125.061 122.820 0.050 0.000 2.350 334 A HA 0.961 5.281 4.320 0.001 0.000 0.324 334 A C -0.613 177.092 177.584 0.202 0.000 1.118 334 A CA -0.135 51.969 52.037 0.112 0.000 0.783 334 A CB 1.537 20.570 19.000 0.054 0.000 1.236 334 A HN 0.719 nan 8.150 nan 0.000 0.457 335 A N 0.302 123.270 122.820 0.247 0.000 2.524 335 A HA 0.913 5.234 4.320 0.001 0.000 0.303 335 A C 0.276 177.955 177.584 0.158 0.000 1.195 335 A CA 0.056 52.237 52.037 0.240 0.000 0.651 335 A CB -0.248 18.839 19.000 0.145 0.000 1.323 335 A HN 2.739 nan 8.150 nan 0.000 0.479 336 A N -0.306 122.554 122.820 0.067 0.000 2.416 336 A HA 0.006 4.326 4.320 0.001 0.000 0.293 336 A C -1.995 175.504 177.584 -0.142 0.000 1.452 336 A CA 0.530 52.558 52.037 -0.016 0.000 0.738 336 A CB -2.119 16.886 19.000 0.007 0.000 1.123 336 A HN 0.775 nan 8.150 nan 0.000 0.389 337 P HA 0.102 nan 4.420 nan 0.000 0.267 337 P C 0.529 177.681 177.300 -0.246 0.000 1.200 337 P CA 0.192 62.954 63.100 -0.563 0.000 0.772 337 P CB 0.633 32.094 31.700 -0.398 0.000 0.855 338 K N 1.410 121.692 120.400 -0.196 0.000 2.360 338 K HA 0.248 4.568 4.320 0.001 0.000 0.196 338 K C 0.711 177.277 176.600 -0.058 0.000 1.049 338 K CA 0.222 56.456 56.287 -0.089 0.000 1.049 338 K CB 0.346 32.813 32.500 -0.054 0.000 0.881 338 K HN 0.444 nan 8.250 nan 0.000 0.542 339 L N 0.916 122.104 121.223 -0.058 0.000 2.319 339 L HA 0.375 4.715 4.340 0.001 0.000 0.267 339 L C 0.005 176.865 176.870 -0.016 0.000 1.011 339 L CA -1.217 53.612 54.840 -0.019 0.000 0.818 339 L CB 2.112 44.176 42.059 0.008 0.000 1.316 339 L HN -0.337 nan 8.230 nan 0.000 0.432 340 V N 1.393 121.301 119.914 -0.009 0.000 2.637 340 V HA 0.310 4.430 4.120 0.001 0.000 0.296 340 V C 1.003 177.093 176.094 -0.006 0.000 1.046 340 V CA 1.263 63.556 62.300 -0.013 0.000 1.066 340 V CB 0.819 32.634 31.823 -0.013 0.000 0.968 340 V HN 1.067 nan 8.190 nan 0.000 0.483 341 G N 3.873 112.662 108.800 -0.018 0.000 2.141 341 G HA2 -0.082 3.879 3.960 0.001 0.000 0.242 341 G HA3 -0.082 3.879 3.960 0.001 0.000 0.242 341 G C 0.265 175.167 174.900 0.002 0.000 0.982 341 G CA 0.050 45.136 45.100 -0.023 0.000 0.662 341 G HN 1.442 nan 8.290 nan 0.000 0.527 342 A N -0.270 122.572 122.820 0.037 0.000 2.327 342 A HA 0.751 5.072 4.320 0.001 0.000 0.283 342 A C 0.173 177.831 177.584 0.125 0.000 1.127 342 A CA -0.547 51.581 52.037 0.153 0.000 0.810 342 A CB 0.433 19.535 19.000 0.171 0.000 1.066 342 A HN 0.696 nan 8.150 nan 0.000 0.492 343 F N 3.053 123.072 119.950 0.115 0.000 2.607 343 F HA 0.127 4.654 4.527 0.001 0.000 0.374 343 F C -0.675 175.194 175.800 0.116 0.000 1.104 343 F CA -0.502 57.493 58.000 -0.009 0.000 1.296 343 F CB 0.891 39.713 39.000 -0.296 0.000 1.085 343 F HN 0.516 nan 8.300 nan 0.000 0.584 344 P HA -0.059 nan 4.420 nan 0.000 0.222 344 P C -0.306 177.135 177.300 0.235 0.000 1.153 344 P CA 1.176 64.379 63.100 0.172 0.000 0.798 344 P CB 0.186 31.929 31.700 0.072 0.000 0.796 345 V N -3.958 116.045 119.914 0.147 0.000 2.888 345 V HA 0.579 4.699 4.120 0.001 0.000 0.309 345 V C -1.701 174.269 176.094 -0.207 0.000 1.114 345 V CA -1.367 60.979 62.300 0.077 0.000 0.940 345 V CB 1.843 33.703 31.823 0.063 0.000 1.021 345 V HN -0.160 nan 8.190 nan 0.000 0.426 346 Y N 2.864 123.091 120.300 -0.122 0.000 2.328 346 Y HA 0.789 5.340 4.550 0.001 0.000 0.333 346 Y C 0.444 176.189 175.900 -0.258 0.000 0.958 346 Y CA -0.527 57.428 58.100 -0.243 0.000 1.167 346 Y CB 2.247 40.502 38.460 -0.342 0.000 1.151 346 Y HN 0.633 nan 8.280 nan 0.000 0.470 347 R N 4.718 125.092 120.500 -0.211 0.000 2.575 347 R HA 0.546 4.887 4.340 0.001 0.000 0.292 347 R C -1.047 174.842 176.300 -0.684 0.000 1.246 347 R CA -0.807 55.031 56.100 -0.437 0.000 0.973 347 R CB 1.425 31.673 30.300 -0.086 0.000 1.187 347 R HN 0.767 nan 8.270 nan 0.000 0.478 348 R N 0.745 120.562 120.500 -1.138 0.000 2.728 348 R HA 0.600 4.940 4.340 0.001 0.000 0.274 348 R C -1.815 174.209 176.300 -0.459 0.000 1.032 348 R CA -0.931 54.773 56.100 -0.660 0.000 0.866 348 R CB 1.078 31.242 30.300 -0.227 0.000 1.263 348 R HN 0.391 nan 8.270 nan 0.000 0.475 349 A N 1.177 124.066 122.820 0.115 0.000 2.309 349 A HA 0.683 5.003 4.320 0.001 0.000 0.298 349 A C 0.138 177.854 177.584 0.218 0.000 1.165 349 A CA -0.233 51.929 52.037 0.208 0.000 0.821 349 A CB 0.936 20.103 19.000 0.278 0.000 1.102 349 A HN 0.971 nan 8.150 nan 0.000 0.500 350 V N -0.843 119.220 119.914 0.248 0.000 3.188 350 V HA 0.881 5.002 4.120 0.001 0.000 0.305 350 V C -0.293 176.085 176.094 0.475 0.000 1.232 350 V CA -0.316 62.167 62.300 0.305 0.000 1.043 350 V CB 1.367 33.279 31.823 0.149 0.000 1.068 350 V HN 1.032 nan 8.190 nan 0.000 0.439 351 T N 1.324 116.106 114.554 0.381 0.000 2.855 351 T HA 0.750 5.100 4.350 0.001 0.000 0.281 351 T C 0.022 174.891 174.700 0.281 0.000 1.007 351 T CA 0.206 62.536 62.100 0.383 0.000 1.009 351 T CB 1.146 70.154 68.868 0.233 0.000 0.983 351 T HN 1.821 nan 8.240 nan 0.000 0.455 352 A N 5.020 128.047 122.820 0.345 0.000 2.376 352 A HA 0.574 4.895 4.320 0.001 0.000 0.298 352 A C 0.607 178.340 177.584 0.249 0.000 1.271 352 A CA -0.275 51.926 52.037 0.273 0.000 0.926 352 A CB -0.494 18.706 19.000 0.333 0.000 1.141 352 A HN 0.937 nan 8.150 nan 0.000 0.539 353 L N 1.326 122.609 121.223 0.100 0.000 3.386 353 L HA 0.311 4.652 4.340 0.001 0.000 0.307 353 L C -0.411 176.270 176.870 -0.314 0.000 1.235 353 L CA 0.077 54.837 54.840 -0.133 0.000 1.056 353 L CB 0.571 42.571 42.059 -0.098 0.000 1.453 353 L HN 0.667 nan 8.230 nan 0.000 0.615 354 D N -1.423 118.905 120.400 -0.119 0.000 2.622 354 D HA 0.482 5.122 4.640 0.001 0.000 0.255 354 D C -1.103 175.262 176.300 0.109 0.000 1.246 354 D CA 0.019 53.968 54.000 -0.085 0.000 0.795 354 D CB 2.729 43.533 40.800 0.006 0.000 1.369 354 D HN -0.219 nan 8.370 nan 0.000 0.425 355 T N -0.813 113.782 114.554 0.067 0.000 2.812 355 T HA 0.851 5.202 4.350 0.001 0.000 0.294 355 T C -0.969 173.692 174.700 -0.064 0.000 1.159 355 T CA -0.244 61.891 62.100 0.059 0.000 1.008 355 T CB 1.388 70.350 68.868 0.157 0.000 1.289 355 T HN 0.482 nan 8.240 nan 0.000 0.514 356 G N -0.700 108.052 108.800 -0.080 0.000 2.698 356 G HA2 0.517 4.477 3.960 0.001 0.000 0.293 356 G HA3 0.517 4.477 3.960 0.001 0.000 0.293 356 G C 0.823 175.676 174.900 -0.077 0.000 1.437 356 G CA 0.176 45.207 45.100 -0.115 0.000 0.852 356 G HN 0.984 nan 8.290 nan 0.000 0.499 357 G N 0.152 108.904 108.800 -0.080 0.000 2.469 357 G HA2 0.080 4.040 3.960 0.001 0.000 0.220 357 G HA3 0.080 4.040 3.960 0.001 0.000 0.220 357 G C 1.625 176.491 174.900 -0.056 0.000 1.136 357 G CA 1.970 47.031 45.100 -0.065 0.000 0.759 357 G HN 1.382 nan 8.290 nan 0.000 0.562 358 A N -0.097 122.681 122.820 -0.070 0.000 2.275 358 A HA 0.406 4.726 4.320 0.001 0.000 0.212 358 A C 0.861 178.416 177.584 -0.048 0.000 1.201 358 A CA -0.144 51.859 52.037 -0.056 0.000 0.843 358 A CB 0.114 19.077 19.000 -0.062 0.000 0.873 358 A HN 0.226 nan 8.150 nan 0.000 0.492 359 I N 1.711 122.249 120.570 -0.052 0.000 2.243 359 I HA 0.229 4.399 4.170 0.001 0.000 0.297 359 I C -0.449 175.664 176.117 -0.007 0.000 1.161 359 I CA 0.199 61.475 61.300 -0.041 0.000 1.298 359 I CB -0.575 37.392 38.000 -0.056 0.000 1.475 359 I HN 0.023 nan 8.210 nan 0.000 0.561 360 K N 3.524 123.919 120.400 -0.007 0.000 2.259 360 K HA 0.811 5.131 4.320 0.001 0.000 0.249 360 K C 0.236 176.826 176.600 -0.016 0.000 0.942 360 K CA -0.456 55.841 56.287 0.017 0.000 0.816 360 K CB 2.700 35.211 32.500 0.018 0.000 1.155 360 K HN 0.746 nan 8.250 nan 0.000 0.428 361 G N 1.036 109.819 108.800 -0.028 0.000 2.570 361 G HA2 -0.167 3.794 3.960 0.001 0.000 0.686 361 G HA3 -0.167 3.794 3.960 0.001 0.000 0.686 361 G C 0.356 174.968 174.900 -0.481 0.000 1.257 361 G CA -0.133 44.831 45.100 -0.227 0.000 0.846 361 G HN 0.611 nan 8.290 nan 0.000 0.627 362 E N -1.293 118.453 120.200 -0.756 0.000 2.086 362 E HA 0.124 4.474 4.350 0.001 0.000 0.190 362 E C 1.169 177.688 176.600 -0.135 0.000 0.975 362 E CA 1.102 57.066 56.400 -0.727 0.000 0.813 362 E CB 0.093 29.327 29.700 -0.777 0.000 0.768 362 E HN 0.454 nan 8.360 nan 0.000 0.457 363 V N 2.275 122.098 119.914 -0.152 0.000 2.218 363 V HA 0.357 4.477 4.120 0.001 0.000 0.261 363 V C -0.487 175.550 176.094 -0.095 0.000 1.142 363 V CA -0.324 61.923 62.300 -0.088 0.000 0.965 363 V CB 0.249 32.021 31.823 -0.084 0.000 1.190 363 V HN 0.142 nan 8.190 nan 0.000 0.478 364 R N 3.232 123.673 120.500 -0.099 0.000 2.523 364 R HA 0.732 5.073 4.340 0.001 0.000 0.278 364 R C -1.314 174.921 176.300 -0.109 0.000 1.150 364 R CA 0.222 56.269 56.100 -0.088 0.000 0.987 364 R CB 1.662 31.918 30.300 -0.074 0.000 1.232 364 R HN 0.643 nan 8.270 nan 0.000 0.424 365 A N 2.795 125.555 122.820 -0.100 0.000 2.486 365 A HA 0.583 4.903 4.320 0.001 0.000 0.300 365 A C -1.673 175.877 177.584 -0.057 0.000 1.048 365 A CA -0.692 51.282 52.037 -0.105 0.000 0.696 365 A CB 1.838 20.748 19.000 -0.151 0.000 1.278 365 A HN 0.609 nan 8.150 nan 0.000 0.405 366 D N 1.705 122.099 120.400 -0.011 0.000 2.441 366 D HA 0.452 5.093 4.640 0.001 0.000 0.231 366 D C -0.917 175.523 176.300 0.233 0.000 1.073 366 D CA -0.075 53.973 54.000 0.081 0.000 0.850 366 D CB 1.183 41.971 40.800 -0.020 0.000 1.062 366 D HN 0.389 nan 8.370 nan 0.000 0.524 367 L N 4.885 126.176 121.223 0.113 0.000 2.367 367 L HA 0.267 4.608 4.340 0.001 0.000 0.275 367 L C -1.061 175.820 176.870 0.019 0.000 1.129 367 L CA -0.401 54.463 54.840 0.040 0.000 0.839 367 L CB 0.444 42.400 42.059 -0.172 0.000 1.133 367 L HN 0.318 nan 8.230 nan 0.000 0.453 368 Y N 6.180 126.362 120.300 -0.198 0.000 2.404 368 Y HA 0.226 4.777 4.550 0.001 0.000 0.344 368 Y C 0.708 176.415 175.900 -0.322 0.000 0.995 368 Y CA -0.395 57.346 58.100 -0.597 0.000 1.201 368 Y CB 0.882 39.039 38.460 -0.504 0.000 1.151 368 Y HN 0.677 nan 8.280 nan 0.000 0.517 369 M N 4.721 123.799 119.600 -0.871 0.000 2.509 369 M HA 0.290 4.770 4.480 0.001 0.000 0.250 369 M C 0.918 176.808 176.300 -0.683 0.000 1.132 369 M CA 0.924 55.874 55.300 -0.584 0.000 1.080 369 M CB -0.770 31.629 32.600 -0.336 0.000 1.408 369 M HN 0.916 nan 8.290 nan 0.000 0.484 370 G N 0.339 108.364 108.800 -1.292 0.000 2.298 370 G HA2 -0.037 3.924 3.960 0.001 0.000 0.309 370 G HA3 -0.037 3.924 3.960 0.001 0.000 0.309 370 G C -1.163 173.551 174.900 -0.309 0.000 1.279 370 G CA -0.416 44.279 45.100 -0.676 0.000 1.042 370 G HN 0.359 nan 8.290 nan 0.000 0.480 371 S N -0.684 115.003 115.700 -0.022 0.000 2.568 371 S HA 1.021 5.491 4.470 0.001 0.000 0.302 371 S C 0.525 175.164 174.600 0.065 0.000 1.082 371 S CA 0.531 58.785 58.200 0.090 0.000 1.009 371 S CB 1.580 64.843 63.200 0.104 0.000 1.069 371 S HN 2.891 nan 8.310 nan 0.000 0.500 372 G N 0.337 109.210 108.800 0.121 0.000 2.592 372 G HA2 0.329 4.289 3.960 0.001 0.000 0.684 372 G HA3 0.329 4.289 3.960 0.001 0.000 0.684 372 G C 0.540 175.416 174.900 -0.039 0.000 1.291 372 G CA -0.173 44.939 45.100 0.021 0.000 0.891 372 G HN 1.555 nan 8.290 nan 0.000 0.544 373 A N -0.960 121.798 122.820 -0.105 0.000 1.968 373 A HA 0.297 4.617 4.320 0.001 0.000 0.217 373 A C 2.682 180.119 177.584 -0.245 0.000 1.169 373 A CA 3.015 54.941 52.037 -0.185 0.000 0.638 373 A CB -0.443 18.482 19.000 -0.125 0.000 0.812 373 A HN 1.585 nan 8.150 nan 0.000 0.446 374 V N 0.010 119.820 119.914 -0.172 0.000 2.261 374 V HA -0.247 3.874 4.120 0.001 0.000 0.246 374 V C 3.076 179.039 176.094 -0.218 0.000 1.047 374 V CA 1.904 64.108 62.300 -0.160 0.000 1.015 374 V CB -1.378 30.385 31.823 -0.101 0.000 0.642 374 V HN 0.589 nan 8.190 nan 0.000 0.446 375 A N 0.646 123.332 122.820 -0.222 0.000 1.958 375 A HA -0.200 4.120 4.320 0.001 0.000 0.221 375 A C 2.385 179.686 177.584 -0.471 0.000 1.178 375 A CA 2.269 54.150 52.037 -0.261 0.000 0.642 375 A CB -1.286 17.597 19.000 -0.195 0.000 0.816 375 A HN 0.574 nan 8.150 nan 0.000 0.453 376 G N -0.921 107.336 108.800 -0.904 0.000 2.408 376 G HA2 -0.049 3.912 3.960 0.001 0.000 0.217 376 G HA3 -0.049 3.912 3.960 0.001 0.000 0.217 376 G C 1.481 175.931 174.900 -0.750 0.000 1.150 376 G CA 1.158 45.212 45.100 -1.744 0.000 0.776 376 G HN 0.347 nan 8.290 nan 0.000 0.542 377 V N 1.115 120.765 119.914 -0.441 0.000 2.358 377 V HA -0.159 3.961 4.120 0.001 0.000 0.246 377 V C 2.691 178.698 176.094 -0.146 0.000 1.047 377 V CA 2.105 64.266 62.300 -0.231 0.000 1.035 377 V CB -0.532 31.198 31.823 -0.155 0.000 0.658 377 V HN 0.493 nan 8.190 nan 0.000 0.452 378 E N 0.952 121.070 120.200 -0.136 0.000 2.077 378 E HA -0.215 4.136 4.350 0.001 0.000 0.193 378 E C 2.340 178.915 176.600 -0.041 0.000 0.989 378 E CA 1.378 57.755 56.400 -0.039 0.000 0.800 378 E CB -0.388 29.295 29.700 -0.027 0.000 0.746 378 E HN 0.594 nan 8.360 nan 0.000 0.452 379 A N 1.654 124.406 122.820 -0.113 0.000 1.933 379 A HA -0.103 4.217 4.320 0.001 0.000 0.218 379 A C 2.493 180.083 177.584 0.010 0.000 1.175 379 A CA 1.664 53.675 52.037 -0.043 0.000 0.628 379 A CB -1.122 17.901 19.000 0.039 0.000 0.814 379 A HN 0.356 nan 8.150 nan 0.000 0.444 380 G N -1.247 107.544 108.800 -0.015 0.000 2.509 380 G HA2 -0.115 3.845 3.960 0.001 0.000 0.218 380 G HA3 -0.115 3.845 3.960 0.001 0.000 0.218 380 G C 1.548 176.473 174.900 0.041 0.000 1.124 380 G CA 0.742 45.853 45.100 0.020 0.000 0.776 380 G HN 0.530 nan 8.290 nan 0.000 0.547 381 R N -0.825 119.710 120.500 0.058 0.000 2.334 381 R HA 0.233 4.573 4.340 0.001 0.000 0.216 381 R C -0.050 176.365 176.300 0.192 0.000 0.905 381 R CA -0.169 55.995 56.100 0.107 0.000 1.064 381 R CB 0.776 31.147 30.300 0.118 0.000 1.046 381 R HN 0.172 nan 8.270 nan 0.000 0.508 382 V N 1.618 121.620 119.914 0.147 0.000 2.408 382 V HA 0.324 4.444 4.120 0.001 0.000 0.267 382 V C 0.243 176.453 176.094 0.195 0.000 1.047 382 V CA -0.187 62.219 62.300 0.177 0.000 0.937 382 V CB 0.985 32.735 31.823 -0.121 0.000 0.999 382 V HN 0.192 nan 8.190 nan 0.000 0.472 383 R N 3.298 124.010 120.500 0.353 0.000 2.912 383 R HA 0.402 4.742 4.340 0.001 0.000 0.278 383 R C -1.591 174.800 176.300 0.152 0.000 1.533 383 R CA -0.579 55.629 56.100 0.180 0.000 1.061 383 R CB 1.124 31.456 30.300 0.054 0.000 1.313 383 R HN 0.873 nan 8.270 nan 0.000 0.443 384 H N -0.670 118.411 119.070 0.017 0.000 2.821 384 H HA 0.331 4.887 4.556 0.001 0.000 0.373 384 H C -0.370 174.968 175.328 0.017 0.000 1.165 384 H CA -0.375 55.696 56.048 0.039 0.000 1.154 384 H CB 1.991 31.799 29.762 0.077 0.000 1.765 384 H HN 0.135 nan 8.280 nan 0.000 0.549 385 T N 2.280 116.914 114.554 0.134 0.000 2.870 385 T HA 0.272 4.622 4.350 0.001 0.000 0.300 385 T C -0.337 174.415 174.700 0.087 0.000 0.989 385 T CA -0.137 62.010 62.100 0.079 0.000 1.139 385 T CB -0.021 68.879 68.868 0.054 0.000 0.920 385 T HN 0.232 nan 8.240 nan 0.000 0.537 386 L N 5.019 126.266 121.223 0.041 0.000 2.341 386 L HA 0.573 4.914 4.340 0.001 0.000 0.278 386 L C -0.622 176.245 176.870 -0.005 0.000 1.005 386 L CA -0.623 54.228 54.840 0.019 0.000 0.818 386 L CB 1.201 43.249 42.059 -0.018 0.000 1.259 386 L HN 0.452 nan 8.230 nan 0.000 0.418 387 R N 5.302 125.807 120.500 0.009 0.000 2.265 387 R HA 0.517 4.857 4.340 0.001 0.000 0.328 387 R C -1.259 174.973 176.300 -0.113 0.000 0.969 387 R CA -0.876 55.184 56.100 -0.067 0.000 0.832 387 R CB 1.269 31.567 30.300 -0.003 0.000 1.139 387 R HN 0.558 nan 8.270 nan 0.000 0.457 388 L N 3.490 124.589 121.223 -0.206 0.000 2.282 388 L HA 0.430 4.771 4.340 0.001 0.000 0.288 388 L C -1.351 175.416 176.870 -0.172 0.000 1.033 388 L CA -0.704 54.076 54.840 -0.099 0.000 0.807 388 L CB 0.631 42.647 42.059 -0.071 0.000 1.209 388 L HN 0.435 nan 8.230 nan 0.000 0.423 389 Y N 3.864 124.289 120.300 0.209 0.000 2.364 389 Y HA 0.576 5.127 4.550 0.001 0.000 0.340 389 Y C -0.089 175.910 175.900 0.164 0.000 0.975 389 Y CA -0.794 57.408 58.100 0.171 0.000 1.089 389 Y CB 1.327 39.880 38.460 0.155 0.000 1.192 389 Y HN 0.541 nan 8.280 nan 0.000 0.454 390 R N 2.846 123.456 120.500 0.182 0.000 2.357 390 R HA 0.576 4.916 4.340 0.001 0.000 0.296 390 R C -1.349 174.896 176.300 -0.091 0.000 1.052 390 R CA -0.626 55.416 56.100 -0.096 0.000 0.988 390 R CB 0.659 30.842 30.300 -0.195 0.000 1.025 390 R HN 0.642 nan 8.270 nan 0.000 0.469 391 L N 3.453 124.565 121.223 -0.185 0.000 2.328 391 L HA 0.233 4.573 4.340 0.001 0.000 0.280 391 L C -0.337 176.614 176.870 0.135 0.000 1.111 391 L CA -0.572 54.197 54.840 -0.118 0.000 0.909 391 L CB 0.834 42.653 42.059 -0.401 0.000 1.277 391 L HN 0.741 nan 8.230 nan 0.000 0.433 392 T N 3.900 118.548 114.554 0.156 0.000 2.851 392 T HA 0.223 4.573 4.350 0.001 0.000 0.298 392 T C -2.144 172.734 174.700 0.298 0.000 0.977 392 T CA -1.096 61.127 62.100 0.204 0.000 1.126 392 T CB 0.721 69.646 68.868 0.095 0.000 0.916 392 T HN 0.319 nan 8.240 nan 0.000 0.529 393 P HA 0.114 nan 4.420 nan 0.000 0.270 393 P C -0.045 177.193 177.300 -0.103 0.000 1.223 393 P CA -0.178 62.884 63.100 -0.064 0.000 0.785 393 P CB 0.352 32.056 31.700 0.007 0.000 0.923 394 N N 0.000 118.563 118.700 -0.228 0.000 1.763 394 N HA 0.000 4.740 4.740 0.001 0.000 0.220 394 N CA 0.000 52.961 53.050 -0.148 0.000 0.885 394 N CB 0.000 38.441 38.487 -0.076 0.000 1.341 394 N HN 0.000 nan 8.380 nan 0.000 0.667