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 2z8v_1_A DATA FIRST_RESID 104 DATA SEQUENCE NYMGNPWTEY MAKYDIEEVH GSGIRVDLGE DAEVAGTQYR LPSGKcPVFG DATA SEQUENCE KGIIIENSNT TFLTPVATGN QYLKDGGFAF PPTEPLMSPM TLDEMRHFYK DATA SEQUENCE DNKYVKNLDE LTLcSRHAGN MIPDNDKNSN YKYPAVYDDK DKKcHILYIA DATA SEQUENCE AQENNGPRYc NKDESKRNSM FcFRPAKDIS FQNYTYLSKN VVDNWEKVcP DATA SEQUENCE RKNLQNAKFG LWVDGNcEDI PHVNEFPAID LFEcNKLVFE LSASDQPKQY DATA SEQUENCE EQHLTDYEKI KEGFKNKNAS MIKSAFLPTG AFKADRYKSH GKGYNWGNYN DATA SEQUENCE TETQKcEIFN VKPTcLINNS SYIATTALSH PIEVE 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 104 N HA 0.000 nan 4.740 nan 0.000 0.220 104 N C 0.000 175.595 175.510 0.142 0.000 1.280 104 N CA 0.000 53.110 53.050 0.099 0.000 0.885 104 N CB 0.000 38.525 38.487 0.064 0.000 1.341 105 Y N 4.239 124.565 120.300 0.043 0.000 2.650 105 Y HA 0.074 4.630 4.550 0.010 0.000 0.331 105 Y C 1.284 177.231 175.900 0.079 0.000 1.165 105 Y CA 0.451 58.589 58.100 0.062 0.000 1.473 105 Y CB 0.543 39.047 38.460 0.074 0.000 1.224 105 Y HN 0.503 nan 8.280 nan 0.000 0.533 106 M N 5.047 124.484 119.600 -0.272 0.000 2.371 106 M HA 0.222 4.710 4.480 0.013 0.000 0.246 106 M C 1.049 177.099 176.300 -0.417 0.000 1.103 106 M CA 0.228 55.384 55.300 -0.239 0.000 1.010 106 M CB -0.806 31.729 32.600 -0.108 0.000 1.457 106 M HN 0.745 nan 8.290 nan 0.000 0.486 107 G N 1.470 109.614 108.800 -1.093 0.000 2.653 107 G HA2 0.232 4.200 3.960 0.013 0.000 0.265 107 G HA3 0.232 4.200 3.960 0.013 0.000 0.265 107 G C -0.440 174.260 174.900 -0.334 0.000 1.237 107 G CA -0.197 44.415 45.100 -0.813 0.000 0.946 107 G HN 0.361 nan 8.290 nan 0.000 0.522 108 N N -0.377 118.273 118.700 -0.083 0.000 2.533 108 N HA 0.326 5.073 4.740 0.013 0.000 0.289 108 N C -1.840 173.573 175.510 -0.162 0.000 1.103 108 N CA -1.854 51.100 53.050 -0.160 0.000 0.877 108 N CB 2.512 40.910 38.487 -0.148 0.000 1.419 108 N HN 0.100 nan 8.380 nan 0.000 0.517 109 P HA 0.044 nan 4.420 nan 0.000 0.237 109 P C 0.631 177.721 177.300 -0.351 0.000 1.178 109 P CA 0.567 63.516 63.100 -0.253 0.000 0.766 109 P CB 0.112 31.635 31.700 -0.296 0.000 0.876 110 W N 0.281 121.346 121.300 -0.391 0.000 2.905 110 W HA 0.045 4.706 4.660 0.001 0.000 0.251 110 W C 2.261 178.763 176.519 -0.028 0.000 1.305 110 W CA 0.698 57.917 57.345 -0.209 0.000 1.465 110 W CB -0.956 28.335 29.460 -0.282 0.000 1.122 110 W HN -0.115 nan 8.180 nan 0.000 0.659 111 T N 0.374 115.002 114.554 0.123 0.000 2.665 111 T HA -0.287 4.071 4.350 0.013 0.000 0.268 111 T C 1.516 176.299 174.700 0.138 0.000 1.035 111 T CA 1.988 64.159 62.100 0.118 0.000 1.151 111 T CB -0.178 68.724 68.868 0.056 0.000 0.862 111 T HN 0.067 nan 8.240 nan 0.000 0.438 112 E N -0.112 120.156 120.200 0.113 0.000 2.150 112 E HA -0.093 4.264 4.350 0.013 0.000 0.193 112 E C 1.743 178.428 176.600 0.142 0.000 0.985 112 E CA 0.943 57.402 56.400 0.098 0.000 0.814 112 E CB -0.334 29.403 29.700 0.063 0.000 0.752 112 E HN 0.692 nan 8.360 nan 0.000 0.466 113 Y N -0.383 119.994 120.300 0.129 0.000 2.184 113 Y HA -0.071 4.491 4.550 0.021 0.000 0.290 113 Y C 1.575 177.655 175.900 0.301 0.000 1.129 113 Y CA 1.343 59.569 58.100 0.210 0.000 1.144 113 Y CB 0.125 38.754 38.460 0.282 0.000 0.995 113 Y HN 0.046 nan 8.280 nan 0.000 0.513 114 M N 0.083 119.994 119.600 0.519 0.000 2.628 114 M HA 0.121 4.608 4.480 0.013 0.000 0.232 114 M C 1.976 178.443 176.300 0.277 0.000 1.128 114 M CA 0.713 56.328 55.300 0.526 0.000 1.040 114 M CB -1.377 31.487 32.600 0.440 0.000 1.608 114 M HN 0.471 nan 8.290 nan 0.000 0.507 115 A N 1.572 124.469 122.820 0.128 0.000 1.969 115 A HA -0.174 4.153 4.320 0.013 0.000 0.218 115 A C 2.149 179.739 177.584 0.010 0.000 1.169 115 A CA 1.536 53.615 52.037 0.070 0.000 0.635 115 A CB -0.425 18.600 19.000 0.043 0.000 0.810 115 A HN 0.628 nan 8.150 nan 0.000 0.445 116 K N -1.586 118.734 120.400 -0.133 0.000 2.442 116 K HA -0.075 4.252 4.320 0.013 0.000 0.198 116 K C 0.896 177.296 176.600 -0.334 0.000 1.042 116 K CA 1.430 57.557 56.287 -0.265 0.000 0.958 116 K CB -0.454 31.802 32.500 -0.407 0.000 0.766 116 K HN 0.569 nan 8.250 nan 0.000 0.474 117 Y N 0.670 121.089 120.300 0.198 0.000 2.457 117 Y HA 0.117 4.678 4.550 0.019 0.000 0.263 117 Y C 0.396 176.502 175.900 0.343 0.000 1.164 117 Y CA -0.679 57.592 58.100 0.286 0.000 1.274 117 Y CB 0.414 38.981 38.460 0.178 0.000 1.097 117 Y HN 0.072 nan 8.280 nan 0.000 0.523 118 D N 1.254 121.831 120.400 0.295 0.000 2.551 118 D HA 0.095 4.742 4.640 0.013 0.000 0.223 118 D C 0.999 177.463 176.300 0.273 0.000 1.144 118 D CA 0.263 54.422 54.000 0.266 0.000 1.025 118 D CB -0.281 40.613 40.800 0.156 0.000 1.085 118 D HN 0.335 nan 8.370 nan 0.000 0.506 119 I N 0.993 121.793 120.570 0.384 0.000 2.286 119 I HA -0.189 3.989 4.170 0.013 0.000 0.248 119 I C 2.240 178.468 176.117 0.186 0.000 1.115 119 I CA 0.772 62.194 61.300 0.203 0.000 1.392 119 I CB 0.039 38.015 38.000 -0.041 0.000 1.065 119 I HN 0.364 nan 8.210 nan 0.000 0.418 120 E N 0.680 121.005 120.200 0.209 0.000 2.204 120 E HA -0.233 4.125 4.350 0.013 0.000 0.195 120 E C 1.849 178.530 176.600 0.135 0.000 0.990 120 E CA 1.064 57.565 56.400 0.168 0.000 0.821 120 E CB 0.251 30.056 29.700 0.175 0.000 0.750 120 E HN 0.399 nan 8.360 nan 0.000 0.477 121 E N -0.264 120.014 120.200 0.131 0.000 2.102 121 E HA -0.091 4.267 4.350 0.013 0.000 0.190 121 E C 2.338 178.991 176.600 0.088 0.000 0.971 121 E CA 1.251 57.707 56.400 0.094 0.000 0.821 121 E CB -0.093 29.656 29.700 0.082 0.000 0.777 121 E HN 0.367 nan 8.360 nan 0.000 0.460 122 V N -0.872 119.108 119.914 0.110 0.000 2.446 122 V HA -0.089 4.039 4.120 0.013 0.000 0.244 122 V C 2.301 178.474 176.094 0.131 0.000 1.039 122 V CA 1.736 64.099 62.300 0.105 0.000 1.045 122 V CB -0.581 31.302 31.823 0.100 0.000 0.681 122 V HN 0.111 nan 8.190 nan 0.000 0.459 123 H N 1.485 120.586 119.070 0.052 0.000 2.276 123 H HA 0.323 4.887 4.556 0.013 0.000 0.307 123 H C 1.883 177.235 175.328 0.041 0.000 1.061 123 H CA 2.140 58.211 56.048 0.039 0.000 1.336 123 H CB -0.240 29.535 29.762 0.021 0.000 1.396 123 H HN 0.637 nan 8.280 nan 0.000 0.503 124 G N -0.741 108.076 108.800 0.028 0.000 2.179 124 G HA2 -0.267 3.701 3.960 0.013 0.000 0.260 124 G HA3 -0.267 3.701 3.960 0.013 0.000 0.260 124 G C 0.459 175.347 174.900 -0.021 0.000 0.977 124 G CA 0.830 45.940 45.100 0.017 0.000 0.641 124 G HN 0.754 nan 8.290 nan 0.000 0.533 125 S N -1.441 114.186 115.700 -0.122 0.000 2.732 125 S HA 0.768 5.246 4.470 0.013 0.000 0.293 125 S C 0.833 175.472 174.600 0.065 0.000 1.159 125 S CA 0.629 58.776 58.200 -0.088 0.000 0.847 125 S CB 0.983 64.075 63.200 -0.181 0.000 1.169 125 S HN 1.644 nan 8.310 nan 0.000 0.501 126 G N 0.538 109.351 108.800 0.022 0.000 2.720 126 G HA2 0.348 4.315 3.960 0.013 0.000 0.237 126 G HA3 0.348 4.315 3.960 0.013 0.000 0.237 126 G C 0.271 175.240 174.900 0.115 0.000 1.239 126 G CA 0.165 45.284 45.100 0.032 0.000 0.847 126 G HN 0.620 nan 8.290 nan 0.000 0.593 127 I N -0.608 119.950 120.570 -0.020 0.000 3.623 127 I HA 0.179 4.357 4.170 0.013 0.000 0.253 127 I C 2.666 178.691 176.117 -0.154 0.000 1.144 127 I CA -0.354 60.911 61.300 -0.059 0.000 1.461 127 I CB -0.135 37.756 38.000 -0.182 0.000 1.575 127 I HN 0.514 nan 8.210 nan 0.000 0.445 128 R N 0.872 121.117 120.500 -0.425 0.000 2.080 128 R HA -0.059 4.288 4.340 0.013 0.000 0.236 128 R C -0.035 176.073 176.300 -0.320 0.000 1.137 128 R CA 1.280 56.958 56.100 -0.703 0.000 0.943 128 R CB 0.145 29.987 30.300 -0.765 0.000 0.846 128 R HN 0.109 nan 8.270 nan 0.000 0.431 129 V N 1.466 121.250 119.914 -0.217 0.000 2.483 129 V HA 0.125 4.253 4.120 0.013 0.000 0.297 129 V C -1.189 174.854 176.094 -0.085 0.000 1.027 129 V CA -0.911 61.304 62.300 -0.143 0.000 0.855 129 V CB 1.567 33.319 31.823 -0.118 0.000 0.995 129 V HN 0.145 nan 8.190 nan 0.000 0.424 130 D N 5.376 125.747 120.400 -0.048 0.000 2.427 130 D HA 0.497 5.145 4.640 0.013 0.000 0.226 130 D C -0.469 175.830 176.300 -0.002 0.000 1.076 130 D CA -0.085 53.919 54.000 0.005 0.000 0.849 130 D CB 1.111 41.962 40.800 0.085 0.000 1.052 130 D HN 0.458 nan 8.370 nan 0.000 0.515 131 L N 3.674 124.880 121.223 -0.029 0.000 2.669 131 L HA 0.388 4.736 4.340 0.013 0.000 0.273 131 L C 1.397 178.230 176.870 -0.061 0.000 1.441 131 L CA -0.506 54.314 54.840 -0.034 0.000 0.745 131 L CB 1.644 43.690 42.059 -0.022 0.000 1.044 131 L HN 0.533 nan 8.230 nan 0.000 0.523 132 G N -0.508 108.240 108.800 -0.086 0.000 2.880 132 G HA2 0.108 4.075 3.960 0.013 0.000 0.209 132 G HA3 0.108 4.075 3.960 0.013 0.000 0.209 132 G C 0.414 175.248 174.900 -0.111 0.000 1.157 132 G CA 0.192 45.214 45.100 -0.131 0.000 0.779 132 G HN 0.371 nan 8.290 nan 0.000 0.539 133 E N 0.199 120.346 120.200 -0.089 0.000 2.320 133 E HA 0.345 4.702 4.350 0.013 0.000 0.264 133 E C -1.270 175.290 176.600 -0.065 0.000 0.923 133 E CA -0.803 55.552 56.400 -0.075 0.000 0.796 133 E CB 1.767 31.418 29.700 -0.081 0.000 1.262 133 E HN 0.081 nan 8.360 nan 0.000 0.428 134 D N 0.344 120.712 120.400 -0.053 0.000 2.269 134 D HA 0.611 5.259 4.640 0.013 0.000 0.244 134 D C -0.988 175.309 176.300 -0.004 0.000 0.992 134 D CA -0.550 53.433 54.000 -0.029 0.000 0.894 134 D CB 2.016 42.780 40.800 -0.060 0.000 1.248 134 D HN 0.414 nan 8.370 nan 0.000 0.468 135 A N 0.852 123.711 122.820 0.064 0.000 2.486 135 A HA 0.354 4.682 4.320 0.013 0.000 0.300 135 A C -0.599 177.061 177.584 0.127 0.000 1.048 135 A CA -0.752 51.346 52.037 0.102 0.000 0.696 135 A CB 2.167 21.261 19.000 0.157 0.000 1.278 135 A HN 0.463 nan 8.150 nan 0.000 0.405 136 E N 1.214 121.457 120.200 0.072 0.000 2.283 136 E HA 0.508 4.866 4.350 0.013 0.000 0.278 136 E C -1.419 175.231 176.600 0.083 0.000 1.027 136 E CA -0.096 56.327 56.400 0.038 0.000 0.843 136 E CB 1.218 30.921 29.700 0.005 0.000 1.062 136 E HN 0.395 nan 8.360 nan 0.000 0.401 137 V N 3.250 123.218 119.914 0.090 0.000 2.488 137 V HA 0.326 4.453 4.120 0.013 0.000 0.293 137 V C 0.246 176.388 176.094 0.081 0.000 1.027 137 V CA -0.068 62.280 62.300 0.079 0.000 0.862 137 V CB 0.966 32.813 31.823 0.040 0.000 1.008 137 V HN 0.884 nan 8.190 nan 0.000 0.428 138 A N 3.689 126.534 122.820 0.041 0.000 2.799 138 A HA 0.049 4.377 4.320 0.013 0.000 0.287 138 A C 1.726 179.325 177.584 0.024 0.000 1.484 138 A CA 1.524 53.582 52.037 0.035 0.000 0.813 138 A CB -1.480 17.546 19.000 0.042 0.000 1.009 138 A HN 2.690 nan 8.150 nan 0.000 0.545 139 G N -3.834 104.971 108.800 0.008 0.000 2.176 139 G HA2 0.075 4.042 3.960 0.013 0.000 0.232 139 G HA3 0.075 4.042 3.960 0.013 0.000 0.232 139 G C 0.232 175.101 174.900 -0.052 0.000 0.986 139 G CA 0.645 45.736 45.100 -0.015 0.000 0.643 139 G HN 1.918 nan 8.290 nan 0.000 0.522 140 T N 0.549 115.051 114.554 -0.087 0.000 2.841 140 T HA 0.561 4.919 4.350 0.013 0.000 0.285 140 T C -0.234 174.192 174.700 -0.456 0.000 0.991 140 T CA -0.394 61.557 62.100 -0.249 0.000 0.966 140 T CB 2.180 70.888 68.868 -0.267 0.000 0.962 140 T HN 0.351 nan 8.240 nan 0.000 0.438 141 Q N 2.178 121.722 119.800 -0.428 0.000 2.286 141 Q HA 0.442 4.789 4.340 0.013 0.000 0.257 141 Q C -1.414 174.253 176.000 -0.555 0.000 0.941 141 Q CA -0.194 55.402 55.803 -0.345 0.000 0.912 141 Q CB 0.534 29.164 28.738 -0.181 0.000 1.192 141 Q HN 0.637 nan 8.270 nan 0.000 0.410 142 Y N 0.955 121.281 120.300 0.044 0.000 2.536 142 Y HA 0.470 5.027 4.550 0.012 0.000 0.347 142 Y C -0.162 175.787 175.900 0.081 0.000 1.000 142 Y CA -1.192 56.953 58.100 0.074 0.000 1.051 142 Y CB 1.483 40.010 38.460 0.112 0.000 1.259 142 Y HN 0.439 nan 8.280 nan 0.000 0.468 143 R N 2.677 123.308 120.500 0.218 0.000 2.490 143 R HA 0.730 5.078 4.340 0.013 0.000 0.278 143 R C -1.038 175.297 176.300 0.060 0.000 1.069 143 R CA -0.686 55.465 56.100 0.084 0.000 1.080 143 R CB 0.849 31.173 30.300 0.041 0.000 1.030 143 R HN 0.716 nan 8.270 nan 0.000 0.491 144 L N -1.344 119.845 121.223 -0.058 0.000 2.622 144 L HA 0.655 5.003 4.340 0.013 0.000 0.258 144 L C -2.940 173.862 176.870 -0.113 0.000 0.996 144 L CA -2.953 51.793 54.840 -0.157 0.000 0.858 144 L CB 2.343 44.100 42.059 -0.504 0.000 1.449 144 L HN 0.318 nan 8.230 nan 0.000 0.411 145 P HA 0.147 nan 4.420 nan 0.000 0.266 145 P C -0.087 177.168 177.300 -0.074 0.000 1.195 145 P CA 0.050 63.145 63.100 -0.008 0.000 0.768 145 P CB 0.913 32.684 31.700 0.119 0.000 0.838 146 S N -0.201 115.452 115.700 -0.078 0.000 2.976 146 S HA 0.255 4.732 4.470 0.013 0.000 0.252 146 S C 0.696 175.195 174.600 -0.170 0.000 0.940 146 S CA -0.406 57.726 58.200 -0.113 0.000 1.283 146 S CB -0.609 62.527 63.200 -0.107 0.000 1.194 146 S HN 0.540 nan 8.310 nan 0.000 0.662 147 G N 1.667 110.321 108.800 -0.244 0.000 2.441 147 G HA2 0.346 4.314 3.960 0.013 0.000 0.243 147 G HA3 0.346 4.314 3.960 0.013 0.000 0.243 147 G C 0.383 175.090 174.900 -0.322 0.000 1.281 147 G CA -0.552 44.177 45.100 -0.618 0.000 0.854 147 G HN 0.392 nan 8.290 nan 0.000 0.560 148 K N 0.341 120.574 120.400 -0.278 0.000 2.400 148 K HA 0.074 4.402 4.320 0.013 0.000 0.194 148 K C 0.264 176.922 176.600 0.096 0.000 1.033 148 K CA 0.123 56.385 56.287 -0.041 0.000 1.021 148 K CB 0.221 32.713 32.500 -0.012 0.000 0.808 148 K HN 0.354 nan 8.250 nan 0.000 0.505 149 c N 2.285 121.045 118.600 0.267 0.000 2.411 149 c HA 0.397 4.975 4.570 0.013 0.000 0.330 149 c C -2.337 171.809 174.090 0.094 0.000 1.224 149 c CA -2.047 54.441 56.329 0.264 0.000 1.770 149 c CB 1.410 44.114 42.510 0.323 0.000 2.297 149 c HN 0.209 nan 8.230 nan 0.000 0.507 150 P HA 0.163 nan 4.420 nan 0.000 0.269 150 P C -0.992 176.075 177.300 -0.388 0.000 1.209 150 P CA 0.158 62.982 63.100 -0.460 0.000 0.776 150 P CB 0.375 31.442 31.700 -1.055 0.000 0.876 151 V N 3.642 123.377 119.914 -0.299 0.000 2.293 151 V HA 0.253 4.381 4.120 0.013 0.000 0.275 151 V C 0.112 176.086 176.094 -0.200 0.000 1.021 151 V CA -0.413 61.795 62.300 -0.154 0.000 0.815 151 V CB -0.603 31.233 31.823 0.021 0.000 1.025 151 V HN 0.328 nan 8.190 nan 0.000 0.448 152 F N 3.128 123.070 119.950 -0.014 0.000 2.456 152 F HA 0.543 5.079 4.527 0.014 0.000 0.358 152 F C 1.521 177.262 175.800 -0.098 0.000 1.095 152 F CA 1.275 59.279 58.000 0.007 0.000 1.216 152 F CB 1.102 40.159 39.000 0.095 0.000 1.125 152 F HN 0.723 nan 8.300 nan 0.000 0.549 153 G N 2.189 111.038 108.800 0.082 0.000 2.176 153 G HA2 -0.300 3.667 3.960 0.013 0.000 0.253 153 G HA3 -0.300 3.667 3.960 0.013 0.000 0.253 153 G C 0.205 175.081 174.900 -0.041 0.000 0.979 153 G CA -0.166 44.913 45.100 -0.036 0.000 0.641 153 G HN 0.603 nan 8.290 nan 0.000 0.530 154 K N 0.808 121.162 120.400 -0.077 0.000 2.258 154 K HA 0.585 4.913 4.320 0.013 0.000 0.284 154 K C 0.678 177.169 176.600 -0.183 0.000 1.051 154 K CA 0.277 56.449 56.287 -0.193 0.000 0.923 154 K CB 0.552 32.936 32.500 -0.193 0.000 1.046 154 K HN 0.422 nan 8.250 nan 0.000 0.474 155 G N 3.072 111.558 108.800 -0.523 0.000 2.921 155 G HA2 0.506 4.474 3.960 0.013 0.000 0.291 155 G HA3 0.506 4.474 3.960 0.013 0.000 0.291 155 G C -1.328 172.853 174.900 -1.198 0.000 1.370 155 G CA -0.699 43.601 45.100 -1.334 0.000 0.847 155 G HN 0.454 nan 8.290 nan 0.000 0.532 156 I N 0.938 120.325 120.570 -1.970 0.000 2.406 156 I HA 0.407 4.585 4.170 0.013 0.000 0.290 156 I C -0.319 175.443 176.117 -0.592 0.000 0.999 156 I CA -0.550 60.127 61.300 -1.039 0.000 1.124 156 I CB 1.398 38.714 38.000 -1.140 0.000 1.289 156 I HN 0.277 nan 8.210 nan 0.000 0.441 157 I N 6.393 126.881 120.570 -0.136 0.000 2.342 157 I HA 0.322 4.499 4.170 0.013 0.000 0.291 157 I C 0.230 176.345 176.117 -0.005 0.000 1.010 157 I CA -0.453 60.855 61.300 0.014 0.000 1.308 157 I CB 1.131 39.145 38.000 0.023 0.000 1.400 157 I HN 0.320 nan 8.210 nan 0.000 0.488 158 I N 6.269 126.854 120.570 0.025 0.000 2.365 158 I HA 0.175 4.353 4.170 0.013 0.000 0.291 158 I C 0.889 177.049 176.117 0.072 0.000 1.004 158 I CA -0.232 61.102 61.300 0.057 0.000 1.311 158 I CB 1.249 39.297 38.000 0.080 0.000 1.401 158 I HN 0.693 nan 8.210 nan 0.000 0.491 159 E N 3.960 124.207 120.200 0.078 0.000 2.075 159 E HA -0.079 4.279 4.350 0.013 0.000 0.190 159 E C 1.130 177.765 176.600 0.059 0.000 0.969 159 E CA 0.765 57.192 56.400 0.044 0.000 0.815 159 E CB 0.088 29.792 29.700 0.007 0.000 0.776 159 E HN 0.689 nan 8.360 nan 0.000 0.457 160 N N 0.277 119.036 118.700 0.098 0.000 2.412 160 N HA 0.007 4.754 4.740 0.013 0.000 0.184 160 N C 0.561 176.139 175.510 0.114 0.000 1.101 160 N CA 0.036 53.147 53.050 0.101 0.000 0.881 160 N CB 0.614 39.174 38.487 0.122 0.000 0.969 160 N HN -0.137 nan 8.380 nan 0.000 0.459 161 S N -0.101 115.679 115.700 0.133 0.000 2.689 161 S HA 0.337 4.814 4.470 0.013 0.000 0.306 161 S C 0.430 175.094 174.600 0.107 0.000 1.104 161 S CA -0.695 57.589 58.200 0.140 0.000 0.973 161 S CB 1.633 64.958 63.200 0.208 0.000 1.121 161 S HN 0.023 nan 8.310 nan 0.000 0.523 162 N N 0.721 119.479 118.700 0.097 0.000 2.368 162 N HA 0.060 4.808 4.740 0.013 0.000 0.178 162 N C 0.210 175.777 175.510 0.095 0.000 1.076 162 N CA 0.354 53.451 53.050 0.077 0.000 0.889 162 N CB 0.141 38.659 38.487 0.053 0.000 1.040 162 N HN 0.783 nan 8.380 nan 0.000 0.463 163 T N 0.647 115.274 114.554 0.121 0.000 2.902 163 T HA 0.120 4.477 4.350 0.013 0.000 0.301 163 T C 0.721 175.529 174.700 0.180 0.000 1.012 163 T CA -0.380 61.807 62.100 0.147 0.000 1.151 163 T CB 0.460 69.432 68.868 0.173 0.000 0.946 163 T HN 0.173 nan 8.240 nan 0.000 0.542 164 T N 2.006 116.669 114.554 0.182 0.000 2.849 164 T HA 0.347 4.705 4.350 0.013 0.000 0.284 164 T C 0.986 175.822 174.700 0.228 0.000 1.004 164 T CA -0.636 61.601 62.100 0.229 0.000 1.021 164 T CB 0.557 69.556 68.868 0.218 0.000 1.013 164 T HN 0.746 nan 8.240 nan 0.000 0.527 165 F N 0.223 120.169 119.950 -0.007 0.000 2.558 165 F HA 0.284 4.819 4.527 0.013 0.000 0.298 165 F C 1.356 177.119 175.800 -0.062 0.000 1.119 165 F CA 0.290 58.206 58.000 -0.140 0.000 1.451 165 F CB -0.427 38.251 39.000 -0.536 0.000 1.091 165 F HN 0.340 nan 8.300 nan 0.000 0.563 166 L N 0.775 121.548 121.223 -0.750 0.000 2.591 166 L HA 0.123 4.470 4.340 0.013 0.000 0.228 166 L C 0.412 177.110 176.870 -0.287 0.000 1.133 166 L CA -0.056 54.302 54.840 -0.803 0.000 0.880 166 L CB -0.749 40.656 42.059 -1.089 0.000 1.033 166 L HN 0.082 nan 8.230 nan 0.000 0.450 167 T N 1.298 115.825 114.554 -0.045 0.000 2.897 167 T HA 0.205 4.563 4.350 0.013 0.000 0.294 167 T C -2.245 172.477 174.700 0.036 0.000 1.004 167 T CA -1.090 61.089 62.100 0.132 0.000 1.106 167 T CB 1.171 70.218 68.868 0.299 0.000 0.949 167 T HN -0.116 nan 8.240 nan 0.000 0.520 168 P HA 0.048 nan 4.420 nan 0.000 0.268 168 P C 0.132 177.413 177.300 -0.032 0.000 1.208 168 P CA -0.467 62.575 63.100 -0.098 0.000 0.777 168 P CB 0.192 31.782 31.700 -0.184 0.000 0.875 169 V N -0.150 119.699 119.914 -0.109 0.000 3.484 169 V HA 0.368 4.496 4.120 0.013 0.000 0.304 169 V C 0.518 176.535 176.094 -0.128 0.000 1.116 169 V CA -0.215 62.009 62.300 -0.127 0.000 1.187 169 V CB -0.830 30.832 31.823 -0.267 0.000 1.062 169 V HN 0.669 nan 8.190 nan 0.000 0.489 170 A N 1.262 124.006 122.820 -0.127 0.000 2.301 170 A HA 0.670 4.997 4.320 0.013 0.000 0.287 170 A C 0.694 178.211 177.584 -0.112 0.000 1.274 170 A CA 0.150 52.129 52.037 -0.096 0.000 0.865 170 A CB -0.321 18.617 19.000 -0.104 0.000 1.324 170 A HN 2.071 nan 8.150 nan 0.000 0.508 171 T N -0.650 113.856 114.554 -0.080 0.000 1.247 171 T HA 0.347 4.704 4.350 0.013 0.000 0.692 171 T C 0.146 174.808 174.700 -0.064 0.000 0.971 171 T CA 1.619 63.677 62.100 -0.070 0.000 3.665 171 T CB -1.657 67.163 68.868 -0.079 0.000 2.085 171 T HN 2.721 nan 8.240 nan 0.000 0.386 172 G N 2.982 111.758 108.800 -0.040 0.000 3.088 172 G HA2 0.193 4.160 3.960 0.013 0.000 0.620 172 G HA3 0.193 4.160 3.960 0.013 0.000 0.620 172 G C -0.467 174.428 174.900 -0.009 0.000 1.375 172 G CA -0.426 44.656 45.100 -0.030 0.000 1.016 172 G HN 1.296 nan 8.290 nan 0.000 0.590 173 N N 1.920 120.620 118.700 -0.001 0.000 2.417 173 N HA 0.373 5.120 4.740 0.013 0.000 0.272 173 N C 0.322 175.852 175.510 0.033 0.000 1.304 173 N CA 0.505 53.563 53.050 0.013 0.000 0.906 173 N CB 1.275 39.767 38.487 0.008 0.000 1.135 173 N HN 0.866 nan 8.380 nan 0.000 0.483 174 Q N 2.053 121.887 119.800 0.058 0.000 2.138 174 Q HA 0.017 4.364 4.340 0.013 0.000 0.386 174 Q C -1.203 174.901 176.000 0.173 0.000 0.495 174 Q CA -0.592 55.285 55.803 0.123 0.000 1.128 174 Q CB 0.422 29.232 28.738 0.120 0.000 0.868 174 Q HN 0.670 nan 8.270 nan 0.000 0.420 175 Y N 1.853 122.152 120.300 -0.002 0.000 2.465 175 Y HA 0.165 4.722 4.550 0.012 0.000 0.331 175 Y C 0.705 176.617 175.900 0.020 0.000 1.102 175 Y CA -0.404 57.702 58.100 0.011 0.000 1.358 175 Y CB 0.561 39.029 38.460 0.012 0.000 1.213 175 Y HN 0.382 nan 8.280 nan 0.000 0.525 176 L N 5.572 126.828 121.223 0.054 0.000 2.573 176 L HA -0.185 4.162 4.340 0.013 0.000 0.290 176 L C 0.464 177.377 176.870 0.071 0.000 1.247 176 L CA 0.375 55.237 54.840 0.037 0.000 0.876 176 L CB -0.006 42.052 42.059 -0.001 0.000 1.123 176 L HN 0.759 nan 8.230 nan 0.000 0.505 177 K N 2.411 122.841 120.400 0.051 0.000 1.721 177 K HA -0.348 3.980 4.320 0.013 0.000 0.121 177 K C 0.862 177.494 176.600 0.054 0.000 1.152 177 K CA 1.966 58.285 56.287 0.052 0.000 0.360 177 K CB -1.573 30.964 32.500 0.062 0.000 0.626 177 K HN 0.881 nan 8.250 nan 0.000 0.878 178 D N 2.309 122.756 120.400 0.078 0.000 2.348 178 D HA 0.223 4.870 4.640 0.013 0.000 0.248 178 D C 0.769 177.107 176.300 0.063 0.000 1.142 178 D CA 1.615 55.642 54.000 0.045 0.000 0.904 178 D CB -0.541 40.303 40.800 0.073 0.000 0.901 178 D HN 0.746 nan 8.370 nan 0.000 0.523 179 G N -1.550 107.314 108.800 0.107 0.000 2.804 179 G HA2 0.014 3.982 3.960 0.013 0.000 0.230 179 G HA3 0.014 3.982 3.960 0.013 0.000 0.230 179 G C 0.513 175.573 174.900 0.267 0.000 1.386 179 G CA -0.562 44.620 45.100 0.137 0.000 0.875 179 G HN 0.575 nan 8.290 nan 0.000 0.557 180 G N -2.481 106.480 108.800 0.269 0.000 3.099 180 G HA2 0.648 4.616 3.960 0.013 0.000 0.151 180 G HA3 0.648 4.616 3.960 0.013 0.000 0.151 180 G C 0.268 175.449 174.900 0.467 0.000 1.265 180 G CA 0.301 45.647 45.100 0.410 0.000 0.981 180 G HN 0.606 nan 8.290 nan 0.000 0.601 181 F N 0.929 120.933 119.950 0.090 0.000 2.720 181 F HA 0.538 5.072 4.527 0.013 0.000 0.301 181 F C 1.573 177.376 175.800 0.004 0.000 1.103 181 F CA -0.379 57.667 58.000 0.077 0.000 1.291 181 F CB 0.204 39.268 39.000 0.108 0.000 1.086 181 F HN 0.367 nan 8.300 nan 0.000 0.592 182 A N -0.295 122.582 122.820 0.095 0.000 2.286 182 A HA 0.408 4.735 4.320 0.013 0.000 0.286 182 A C -0.463 177.087 177.584 -0.056 0.000 1.097 182 A CA -0.464 51.587 52.037 0.023 0.000 0.821 182 A CB -0.123 18.867 19.000 -0.016 0.000 1.076 182 A HN 0.058 nan 8.150 nan 0.000 0.490 183 F N 2.117 122.012 119.950 -0.091 0.000 2.623 183 F HA 0.130 4.665 4.527 0.012 0.000 0.383 183 F C -1.212 174.469 175.800 -0.198 0.000 1.077 183 F CA -0.406 57.493 58.000 -0.167 0.000 1.268 183 F CB 0.332 39.227 39.000 -0.176 0.000 1.053 183 F HN 0.369 nan 8.300 nan 0.000 0.571 184 P HA 0.033 nan 4.420 nan 0.000 0.270 184 P C -2.569 174.705 177.300 -0.044 0.000 1.223 184 P CA -1.196 61.835 63.100 -0.115 0.000 0.785 184 P CB -0.325 31.268 31.700 -0.179 0.000 0.923 185 P HA 0.031 nan 4.420 nan 0.000 0.267 185 P C -0.023 177.251 177.300 -0.043 0.000 1.205 185 P CA 0.489 63.549 63.100 -0.066 0.000 0.765 185 P CB 0.064 31.725 31.700 -0.066 0.000 0.828 186 T N -0.025 114.501 114.554 -0.047 0.000 2.922 186 T HA 0.487 4.844 4.350 0.013 0.000 0.281 186 T C -0.229 174.449 174.700 -0.037 0.000 1.005 186 T CA -0.833 61.244 62.100 -0.040 0.000 0.982 186 T CB 1.509 70.344 68.868 -0.054 0.000 1.158 186 T HN 0.268 nan 8.240 nan 0.000 0.566 187 E N 2.549 122.734 120.200 -0.025 0.000 2.279 187 E HA 0.362 4.720 4.350 0.013 0.000 0.252 187 E C -2.266 174.329 176.600 -0.007 0.000 0.894 187 E CA -1.407 54.983 56.400 -0.017 0.000 0.785 187 E CB 1.604 31.298 29.700 -0.010 0.000 1.237 187 E HN 0.636 nan 8.360 nan 0.000 0.418 188 P HA 0.235 nan 4.420 nan 0.000 0.278 188 P C -0.050 177.220 177.300 -0.050 0.000 1.238 188 P CA -0.859 62.232 63.100 -0.016 0.000 0.794 188 P CB 0.945 32.650 31.700 0.008 0.000 0.955 189 L N 2.645 123.835 121.223 -0.056 0.000 2.700 189 L HA -0.084 4.263 4.340 0.013 0.000 0.276 189 L C 1.089 177.892 176.870 -0.112 0.000 1.200 189 L CA 0.892 55.685 54.840 -0.079 0.000 0.951 189 L CB -0.135 41.879 42.059 -0.075 0.000 1.226 189 L HN 0.359 nan 8.230 nan 0.000 0.489 190 M N 2.152 121.678 119.600 -0.124 0.000 2.367 190 M HA 0.206 4.693 4.480 0.013 0.000 0.256 190 M C 0.357 176.624 176.300 -0.055 0.000 1.091 190 M CA 0.365 55.592 55.300 -0.122 0.000 1.049 190 M CB -0.212 32.282 32.600 -0.177 0.000 1.406 190 M HN 0.701 nan 8.290 nan 0.000 0.498 191 S N 1.592 117.226 115.700 -0.109 0.000 2.603 191 S HA 0.588 5.066 4.470 0.013 0.000 0.274 191 S C -2.795 171.715 174.600 -0.150 0.000 1.168 191 S CA -0.974 57.154 58.200 -0.120 0.000 0.963 191 S CB 1.928 65.076 63.200 -0.085 0.000 1.078 191 S HN -0.056 nan 8.310 nan 0.000 0.477 192 P HA 0.397 nan 4.420 nan 0.000 0.277 192 P C -1.003 176.147 177.300 -0.250 0.000 1.240 192 P CA -0.570 62.305 63.100 -0.375 0.000 0.798 192 P CB 0.595 31.881 31.700 -0.690 0.000 0.979 193 M N 1.302 120.766 119.600 -0.226 0.000 2.395 193 M HA 0.296 4.784 4.480 0.013 0.000 0.307 193 M C 0.014 176.233 176.300 -0.135 0.000 1.091 193 M CA -0.404 54.789 55.300 -0.177 0.000 0.919 193 M CB 2.181 34.638 32.600 -0.237 0.000 1.662 193 M HN 0.398 nan 8.290 nan 0.000 0.440 194 T N 0.680 115.177 114.554 -0.095 0.000 2.882 194 T HA 0.239 4.597 4.350 0.013 0.000 0.287 194 T C 1.293 176.010 174.700 0.030 0.000 1.014 194 T CA -0.883 61.197 62.100 -0.033 0.000 1.049 194 T CB 0.929 69.781 68.868 -0.026 0.000 1.001 194 T HN 0.805 nan 8.240 nan 0.000 0.525 195 L N 0.402 121.694 121.223 0.115 0.000 2.054 195 L HA -0.236 4.112 4.340 0.013 0.000 0.220 195 L C 1.917 178.843 176.870 0.094 0.000 1.081 195 L CA 2.289 57.216 54.840 0.144 0.000 0.780 195 L CB -0.549 41.620 42.059 0.184 0.000 0.893 195 L HN 0.756 nan 8.230 nan 0.000 0.438 196 D N -0.791 119.652 120.400 0.071 0.000 2.162 196 D HA -0.139 4.509 4.640 0.013 0.000 0.203 196 D C 2.087 178.430 176.300 0.073 0.000 0.967 196 D CA 0.868 54.907 54.000 0.066 0.000 0.840 196 D CB -0.012 40.811 40.800 0.038 0.000 0.972 196 D HN 0.429 nan 8.370 nan 0.000 0.482 197 E N 0.172 120.394 120.200 0.036 0.000 2.051 197 E HA -0.141 4.216 4.350 0.013 0.000 0.192 197 E C 2.168 178.798 176.600 0.051 0.000 0.991 197 E CA 0.762 57.180 56.400 0.030 0.000 0.799 197 E CB -0.057 29.622 29.700 -0.035 0.000 0.748 197 E HN 0.230 nan 8.360 nan 0.000 0.449 198 M N 0.263 119.867 119.600 0.008 0.000 2.065 198 M HA -0.208 4.280 4.480 0.013 0.000 0.259 198 M C 2.343 178.771 176.300 0.213 0.000 1.069 198 M CA 1.581 56.903 55.300 0.036 0.000 1.110 198 M CB -0.236 32.373 32.600 0.015 0.000 1.328 198 M HN 0.035 nan 8.290 nan 0.000 0.405 199 R N -1.198 119.407 120.500 0.176 0.000 2.091 199 R HA -0.219 4.128 4.340 0.013 0.000 0.238 199 R C 2.059 178.462 176.300 0.171 0.000 1.136 199 R CA 1.843 58.049 56.100 0.177 0.000 0.959 199 R CB -0.914 29.463 30.300 0.128 0.000 0.856 199 R HN 0.496 nan 8.270 nan 0.000 0.437 200 H N -0.144 118.969 119.070 0.070 0.000 2.423 200 H HA -0.098 4.465 4.556 0.012 0.000 0.297 200 H C 1.697 177.035 175.328 0.016 0.000 1.075 200 H CA 1.321 57.389 56.048 0.035 0.000 1.342 200 H CB -0.137 29.638 29.762 0.022 0.000 1.395 200 H HN 0.126 nan 8.280 nan 0.000 0.530 201 F N -0.075 119.794 119.950 -0.136 0.000 2.102 201 F HA -0.178 4.356 4.527 0.012 0.000 0.298 201 F C 0.900 176.443 175.800 -0.427 0.000 1.105 201 F CA 1.248 59.033 58.000 -0.358 0.000 1.239 201 F CB -0.274 38.391 39.000 -0.559 0.000 0.991 201 F HN 0.160 nan 8.300 nan 0.000 0.474 202 Y N 1.334 121.655 120.300 0.035 0.000 2.583 202 Y HA 0.144 4.702 4.550 0.013 0.000 0.294 202 Y C 1.913 177.761 175.900 -0.087 0.000 1.170 202 Y CA -0.263 57.817 58.100 -0.033 0.000 1.265 202 Y CB -0.995 37.523 38.460 0.096 0.000 1.119 202 Y HN 0.112 nan 8.280 nan 0.000 0.522 203 K N -0.596 119.772 120.400 -0.054 0.000 2.173 203 K HA -0.231 4.097 4.320 0.013 0.000 0.207 203 K C 0.436 176.981 176.600 -0.093 0.000 1.046 203 K CA 2.113 58.346 56.287 -0.089 0.000 0.929 203 K CB -0.126 32.252 32.500 -0.203 0.000 0.720 203 K HN 0.182 nan 8.250 nan 0.000 0.453 204 D N 0.781 121.112 120.400 -0.116 0.000 2.363 204 D HA -0.023 4.625 4.640 0.013 0.000 0.226 204 D C -0.154 176.093 176.300 -0.087 0.000 1.020 204 D CA 0.459 54.395 54.000 -0.107 0.000 0.892 204 D CB -0.052 40.671 40.800 -0.128 0.000 0.900 204 D HN 0.216 nan 8.370 nan 0.000 0.531 205 N N 1.040 119.706 118.700 -0.056 0.000 2.479 205 N HA 0.021 4.768 4.740 0.013 0.000 0.261 205 N C 1.126 176.527 175.510 -0.182 0.000 0.979 205 N CA -0.218 52.771 53.050 -0.102 0.000 0.930 205 N CB 1.409 39.919 38.487 0.038 0.000 1.172 205 N HN -0.043 nan 8.380 nan 0.000 0.499 206 K N 3.296 123.478 120.400 -0.363 0.000 2.020 206 K HA -0.216 4.112 4.320 0.013 0.000 0.212 206 K C 0.897 177.353 176.600 -0.241 0.000 1.050 206 K CA 1.660 57.754 56.287 -0.322 0.000 0.929 206 K CB -0.503 31.774 32.500 -0.371 0.000 0.714 206 K HN 0.485 nan 8.250 nan 0.000 0.443 207 Y N 1.527 121.825 120.300 -0.004 0.000 2.133 207 Y HA -0.106 4.451 4.550 0.012 0.000 0.287 207 Y C 2.603 178.490 175.900 -0.022 0.000 1.134 207 Y CA 0.579 58.671 58.100 -0.013 0.000 1.133 207 Y CB -1.033 37.416 38.460 -0.018 0.000 0.987 207 Y HN -0.204 nan 8.280 nan 0.000 0.502 208 V N 1.946 121.947 119.914 0.145 0.000 2.295 208 V HA -0.317 3.811 4.120 0.013 0.000 0.246 208 V C 2.437 178.541 176.094 0.017 0.000 1.049 208 V CA 2.396 64.711 62.300 0.024 0.000 1.024 208 V CB -0.840 30.927 31.823 -0.093 0.000 0.648 208 V HN 0.545 nan 8.190 nan 0.000 0.447 209 K N 0.434 120.866 120.400 0.053 0.000 2.280 209 K HA -0.199 4.129 4.320 0.013 0.000 0.202 209 K C 1.348 177.982 176.600 0.056 0.000 1.047 209 K CA 2.342 58.678 56.287 0.083 0.000 0.942 209 K CB -0.435 32.106 32.500 0.067 0.000 0.739 209 K HN 0.550 nan 8.250 nan 0.000 0.457 210 N N 0.088 118.811 118.700 0.038 0.000 2.236 210 N HA 0.198 4.945 4.740 0.013 0.000 0.196 210 N C -0.407 175.124 175.510 0.036 0.000 1.114 210 N CA -0.457 52.613 53.050 0.034 0.000 0.859 210 N CB 0.319 38.819 38.487 0.022 0.000 0.982 210 N HN 0.036 nan 8.380 nan 0.000 0.493 211 L N 1.495 122.741 121.223 0.038 0.000 2.492 211 L HA -0.013 4.335 4.340 0.013 0.000 0.280 211 L C 0.528 177.423 176.870 0.043 0.000 1.240 211 L CA -0.096 54.766 54.840 0.038 0.000 0.831 211 L CB 0.204 42.280 42.059 0.029 0.000 1.100 211 L HN 0.332 nan 8.230 nan 0.000 0.505 212 D N -0.476 119.961 120.400 0.062 0.000 2.354 212 D HA -0.055 4.593 4.640 0.013 0.000 0.238 212 D C 0.942 177.270 176.300 0.045 0.000 1.250 212 D CA -0.266 53.784 54.000 0.085 0.000 0.911 212 D CB 0.460 41.356 40.800 0.160 0.000 1.163 212 D HN 0.683 nan 8.370 nan 0.000 0.456 213 E N 0.190 120.384 120.200 -0.011 0.000 2.267 213 E HA -0.206 4.152 4.350 0.013 0.000 0.197 213 E C 1.672 177.995 176.600 -0.462 0.000 0.998 213 E CA 0.888 57.147 56.400 -0.234 0.000 0.830 213 E CB -0.339 29.187 29.700 -0.290 0.000 0.751 213 E HN 0.558 nan 8.360 nan 0.000 0.491 214 L N 0.739 121.822 121.223 -0.233 0.000 2.145 214 L HA -0.015 4.332 4.340 0.013 0.000 0.201 214 L C 2.444 179.228 176.870 -0.142 0.000 1.075 214 L CA 1.336 56.003 54.840 -0.287 0.000 0.773 214 L CB -0.344 41.511 42.059 -0.340 0.000 0.936 214 L HN 0.151 nan 8.230 nan 0.000 0.451 215 T N 0.587 115.161 114.554 0.033 0.000 2.821 215 T HA -0.167 4.191 4.350 0.013 0.000 0.267 215 T C 1.833 176.527 174.700 -0.011 0.000 1.046 215 T CA 0.977 63.103 62.100 0.044 0.000 1.139 215 T CB -0.241 68.709 68.868 0.137 0.000 0.871 215 T HN 0.060 nan 8.240 nan 0.000 0.454 216 L N 1.186 122.396 121.223 -0.021 0.000 1.989 216 L HA -0.091 4.256 4.340 0.013 0.000 0.211 216 L C 2.732 179.597 176.870 -0.008 0.000 1.071 216 L CA 1.568 56.389 54.840 -0.032 0.000 0.749 216 L CB -1.103 40.949 42.059 -0.013 0.000 0.890 216 L HN 0.421 nan 8.230 nan 0.000 0.431 217 c N -1.491 117.088 118.600 -0.035 0.000 2.413 217 c HA -0.185 4.392 4.570 0.013 0.000 0.276 217 c C 3.276 177.382 174.090 0.027 0.000 1.236 217 c CA 1.445 57.796 56.329 0.036 0.000 1.735 217 c CB -1.058 41.478 42.510 0.044 0.000 2.031 217 c HN 0.784 nan 8.230 nan 0.000 0.474 218 S N 0.082 115.759 115.700 -0.037 0.000 2.359 218 S HA -0.190 4.288 4.470 0.013 0.000 0.223 218 S C 2.145 176.727 174.600 -0.030 0.000 1.039 218 S CA 1.582 59.752 58.200 -0.049 0.000 1.042 218 S CB -0.390 62.768 63.200 -0.069 0.000 0.915 218 S HN 0.641 nan 8.310 nan 0.000 0.439 219 R N 0.448 120.931 120.500 -0.030 0.000 2.080 219 R HA -0.067 4.281 4.340 0.013 0.000 0.236 219 R C 2.224 178.515 176.300 -0.015 0.000 1.137 219 R CA 2.019 58.090 56.100 -0.049 0.000 0.943 219 R CB -1.955 28.280 30.300 -0.108 0.000 0.846 219 R HN 0.696 nan 8.270 nan 0.000 0.431 220 H N 0.844 119.869 119.070 -0.076 0.000 2.265 220 H HA -0.103 4.461 4.556 0.012 0.000 0.295 220 H C 1.762 177.090 175.328 0.001 0.000 1.084 220 H CA 2.477 58.540 56.048 0.025 0.000 1.261 220 H CB -0.518 29.289 29.762 0.074 0.000 1.360 220 H HN 0.227 nan 8.280 nan 0.000 0.487 221 A N -0.026 122.702 122.820 -0.153 0.000 1.958 221 A HA -0.185 4.143 4.320 0.013 0.000 0.221 221 A C 2.647 180.182 177.584 -0.082 0.000 1.178 221 A CA 1.852 53.787 52.037 -0.170 0.000 0.642 221 A CB -1.519 17.452 19.000 -0.048 0.000 0.816 221 A HN 0.648 nan 8.150 nan 0.000 0.453 222 G N -1.119 107.653 108.800 -0.046 0.000 2.776 222 G HA2 -0.110 3.857 3.960 0.013 0.000 0.209 222 G HA3 -0.110 3.857 3.960 0.013 0.000 0.209 222 G C 1.068 175.969 174.900 0.001 0.000 1.145 222 G CA 0.720 45.814 45.100 -0.010 0.000 0.791 222 G HN 0.554 nan 8.290 nan 0.000 0.530 223 N N 0.206 118.883 118.700 -0.038 0.000 2.392 223 N HA 0.071 4.819 4.740 0.013 0.000 0.177 223 N C 0.857 176.352 175.510 -0.025 0.000 1.066 223 N CA 0.128 53.180 53.050 0.003 0.000 0.895 223 N CB 0.039 38.580 38.487 0.091 0.000 0.988 223 N HN 0.169 nan 8.380 nan 0.000 0.457 224 M N 1.898 121.442 119.600 -0.093 0.000 2.364 224 M HA 0.096 4.583 4.480 0.013 0.000 0.342 224 M C 0.199 176.614 176.300 0.192 0.000 1.601 224 M CA 0.244 55.511 55.300 -0.055 0.000 1.156 224 M CB -0.011 32.390 32.600 -0.332 0.000 1.912 224 M HN -0.134 nan 8.290 nan 0.000 0.460 225 I N 7.265 127.930 120.570 0.157 0.000 2.474 225 I HA 0.211 4.388 4.170 0.013 0.000 0.287 225 I C -1.720 174.555 176.117 0.264 0.000 1.048 225 I CA -1.623 59.780 61.300 0.172 0.000 1.383 225 I CB 0.945 39.008 38.000 0.104 0.000 1.412 225 I HN 0.341 nan 8.210 nan 0.000 0.531 226 P HA 0.179 nan 4.420 nan 0.000 0.287 226 P C -0.644 176.680 177.300 0.040 0.000 1.281 226 P CA -0.153 63.000 63.100 0.089 0.000 0.781 226 P CB 0.639 32.152 31.700 -0.311 0.000 0.903 227 D N 2.468 122.917 120.400 0.082 0.000 2.686 227 D HA -0.203 4.444 4.640 0.013 0.000 0.235 227 D C 0.016 176.343 176.300 0.044 0.000 1.160 227 D CA 0.458 54.486 54.000 0.046 0.000 0.645 227 D CB -1.423 39.371 40.800 -0.011 0.000 1.039 227 D HN 0.472 nan 8.370 nan 0.000 0.423 228 N N -0.440 118.297 118.700 0.062 0.000 2.690 228 N HA -0.216 4.532 4.740 0.013 0.000 0.249 228 N C -0.123 175.411 175.510 0.039 0.000 1.125 228 N CA 1.552 54.632 53.050 0.050 0.000 0.794 228 N CB -0.775 37.738 38.487 0.043 0.000 1.152 228 N HN 0.596 nan 8.380 nan 0.000 0.571 229 D N 1.190 121.611 120.400 0.035 0.000 2.483 229 D HA 0.067 4.715 4.640 0.013 0.000 0.220 229 D C 1.404 177.725 176.300 0.035 0.000 1.173 229 D CA -0.219 53.798 54.000 0.029 0.000 0.964 229 D CB 0.291 41.104 40.800 0.022 0.000 1.046 229 D HN 0.439 nan 8.370 nan 0.000 0.517 230 K N 2.762 123.183 120.400 0.035 0.000 2.160 230 K HA -0.201 4.126 4.320 0.013 0.000 0.206 230 K C 0.629 177.250 176.600 0.035 0.000 1.047 230 K CA 1.410 57.719 56.287 0.037 0.000 0.930 230 K CB -0.248 32.271 32.500 0.032 0.000 0.720 230 K HN 0.337 nan 8.250 nan 0.000 0.450 231 N N 0.719 119.437 118.700 0.030 0.000 2.251 231 N HA -0.006 4.741 4.740 0.013 0.000 0.217 231 N C -0.455 175.073 175.510 0.030 0.000 1.124 231 N CA -0.253 52.812 53.050 0.027 0.000 0.843 231 N CB 0.648 39.148 38.487 0.020 0.000 1.024 231 N HN 0.012 nan 8.380 nan 0.000 0.501 232 S N 1.136 116.860 115.700 0.038 0.000 2.533 232 S HA 0.086 4.564 4.470 0.013 0.000 0.282 232 S C 0.962 175.597 174.600 0.058 0.000 1.304 232 S CA -0.416 57.815 58.200 0.052 0.000 1.063 232 S CB 0.279 63.512 63.200 0.055 0.000 0.881 232 S HN 0.278 nan 8.310 nan 0.000 0.493 233 N N 2.698 121.433 118.700 0.058 0.000 2.521 233 N HA -0.018 4.730 4.740 0.013 0.000 0.188 233 N C -0.544 174.990 175.510 0.039 0.000 1.146 233 N CA 0.098 53.169 53.050 0.035 0.000 0.893 233 N CB 0.118 38.613 38.487 0.015 0.000 0.975 233 N HN 0.692 nan 8.380 nan 0.000 0.451 234 Y N 2.108 122.365 120.300 -0.071 0.000 2.365 234 Y HA 0.172 4.730 4.550 0.013 0.000 0.340 234 Y C -0.575 175.206 175.900 -0.198 0.000 1.016 234 Y CA -0.295 57.727 58.100 -0.129 0.000 1.196 234 Y CB 0.349 38.726 38.460 -0.137 0.000 1.167 234 Y HN -0.239 nan 8.280 nan 0.000 0.509 235 K N 5.784 125.968 120.400 -0.360 0.000 2.371 235 K HA 0.288 4.615 4.320 0.013 0.000 0.251 235 K C -1.652 174.730 176.600 -0.364 0.000 0.934 235 K CA -0.842 55.308 56.287 -0.228 0.000 0.798 235 K CB 2.030 34.462 32.500 -0.113 0.000 1.204 235 K HN 0.570 nan 8.250 nan 0.000 0.427 236 Y N 2.409 122.690 120.300 -0.032 0.000 2.301 236 Y HA 0.190 4.748 4.550 0.012 0.000 0.325 236 Y C -1.647 174.214 175.900 -0.065 0.000 1.203 236 Y CA -1.392 56.719 58.100 0.019 0.000 1.255 236 Y CB 0.595 39.175 38.460 0.199 0.000 1.232 236 Y HN 0.460 nan 8.280 nan 0.000 0.501 237 P HA 0.550 nan 4.420 nan 0.000 0.284 237 P C -1.485 175.747 177.300 -0.112 0.000 1.292 237 P CA -0.451 62.584 63.100 -0.109 0.000 0.800 237 P CB 1.540 33.095 31.700 -0.243 0.000 1.188 238 A N -0.797 121.862 122.820 -0.268 0.000 2.606 238 A HA 0.634 4.961 4.320 0.013 0.000 0.293 238 A C -1.535 175.906 177.584 -0.237 0.000 1.082 238 A CA -0.557 51.382 52.037 -0.163 0.000 0.685 238 A CB 1.262 20.221 19.000 -0.067 0.000 1.284 238 A HN 0.224 nan 8.150 nan 0.000 0.408 239 V N 1.117 120.962 119.914 -0.116 0.000 2.588 239 V HA 0.473 4.600 4.120 0.013 0.000 0.304 239 V C -1.220 174.873 176.094 -0.002 0.000 1.042 239 V CA -0.460 61.779 62.300 -0.102 0.000 0.877 239 V CB 1.507 33.219 31.823 -0.185 0.000 0.996 239 V HN 0.850 nan 8.190 nan 0.000 0.425 240 Y N 3.239 123.484 120.300 -0.093 0.000 2.341 240 Y HA 0.630 5.187 4.550 0.012 0.000 0.337 240 Y C -0.383 175.526 175.900 0.015 0.000 1.014 240 Y CA -0.748 57.336 58.100 -0.026 0.000 1.111 240 Y CB 1.629 40.076 38.460 -0.022 0.000 1.194 240 Y HN 0.727 nan 8.280 nan 0.000 0.462 241 D N 4.128 124.245 120.400 -0.472 0.000 2.392 241 D HA 0.133 4.781 4.640 0.013 0.000 0.228 241 D C -0.007 176.088 176.300 -0.341 0.000 1.074 241 D CA -0.213 53.665 54.000 -0.205 0.000 0.838 241 D CB 1.302 42.058 40.800 -0.073 0.000 1.067 241 D HN 0.711 nan 8.370 nan 0.000 0.511 242 D N 2.687 123.095 120.400 0.012 0.000 2.277 242 D HA -0.081 4.567 4.640 0.013 0.000 0.208 242 D C 1.605 177.960 176.300 0.091 0.000 0.962 242 D CA 0.745 54.825 54.000 0.133 0.000 0.865 242 D CB 0.310 41.294 40.800 0.306 0.000 0.939 242 D HN 0.440 nan 8.370 nan 0.000 0.510 243 K N 0.143 120.597 120.400 0.089 0.000 2.097 243 K HA -0.125 4.202 4.320 0.013 0.000 0.205 243 K C 1.120 177.740 176.600 0.034 0.000 1.050 243 K CA 1.165 57.495 56.287 0.072 0.000 0.938 243 K CB 0.183 32.737 32.500 0.090 0.000 0.718 243 K HN -0.011 nan 8.250 nan 0.000 0.442 244 D N 0.299 120.695 120.400 -0.006 0.000 2.183 244 D HA -0.053 4.594 4.640 0.013 0.000 0.205 244 D C 0.164 176.419 176.300 -0.075 0.000 0.962 244 D CA 0.672 54.650 54.000 -0.037 0.000 0.849 244 D CB 0.343 41.106 40.800 -0.062 0.000 0.978 244 D HN 0.033 nan 8.370 nan 0.000 0.488 245 K N -0.062 120.243 120.400 -0.159 0.000 3.230 245 K HA -0.172 4.155 4.320 0.013 0.000 0.285 245 K C -0.452 175.997 176.600 -0.251 0.000 1.196 245 K CA 0.498 56.697 56.287 -0.146 0.000 0.838 245 K CB -2.154 30.376 32.500 0.049 0.000 1.262 245 K HN 0.323 nan 8.250 nan 0.000 0.492 246 K N 0.243 120.388 120.400 -0.424 0.000 2.185 246 K HA 0.356 4.683 4.320 0.013 0.000 0.269 246 K C 0.038 176.429 176.600 -0.349 0.000 0.987 246 K CA -0.538 55.554 56.287 -0.325 0.000 0.865 246 K CB 2.071 34.385 32.500 -0.309 0.000 1.090 246 K HN 0.248 nan 8.250 nan 0.000 0.450 247 c N 5.230 123.748 118.600 -0.137 0.000 2.325 247 c HA 0.290 4.868 4.570 0.013 0.000 0.347 247 c C -0.243 173.740 174.090 -0.178 0.000 1.263 247 c CA -0.464 55.884 56.329 0.031 0.000 1.806 247 c CB -0.828 41.788 42.510 0.176 0.000 2.405 247 c HN 0.708 nan 8.230 nan 0.000 0.537 248 H N 6.241 125.262 119.070 -0.081 0.000 2.504 248 H HA 0.390 4.954 4.556 0.012 0.000 0.322 248 H C -0.148 175.134 175.328 -0.076 0.000 1.055 248 H CA -0.101 55.874 56.048 -0.122 0.000 1.231 248 H CB 1.235 30.848 29.762 -0.249 0.000 1.417 248 H HN 0.632 nan 8.280 nan 0.000 0.472 249 I N 4.463 125.069 120.570 0.061 0.000 2.428 249 I HA 0.082 4.260 4.170 0.013 0.000 0.289 249 I C 0.224 176.459 176.117 0.196 0.000 1.019 249 I CA -0.379 60.966 61.300 0.076 0.000 1.351 249 I CB 1.006 38.964 38.000 -0.069 0.000 1.412 249 I HN 0.277 nan 8.210 nan 0.000 0.513 250 L N 6.375 127.703 121.223 0.175 0.000 2.265 250 L HA 0.198 4.545 4.340 0.013 0.000 0.289 250 L C 0.429 177.392 176.870 0.155 0.000 1.033 250 L CA -0.400 54.547 54.840 0.177 0.000 0.814 250 L CB 0.934 43.094 42.059 0.168 0.000 1.203 250 L HN 0.623 nan 8.230 nan 0.000 0.423 251 Y N 4.257 124.399 120.300 -0.263 0.000 2.286 251 Y HA 0.137 4.694 4.550 0.013 0.000 0.293 251 Y C 0.899 176.713 175.900 -0.142 0.000 1.124 251 Y CA 0.701 58.415 58.100 -0.643 0.000 1.178 251 Y CB 0.394 38.179 38.460 -1.124 0.000 1.010 251 Y HN 0.376 nan 8.280 nan 0.000 0.536 252 I N 0.791 121.349 120.570 -0.019 0.000 2.325 252 I HA 0.205 4.382 4.170 0.013 0.000 0.291 252 I C 0.862 177.007 176.117 0.047 0.000 1.019 252 I CA 0.082 61.310 61.300 -0.119 0.000 1.302 252 I CB 1.589 39.300 38.000 -0.481 0.000 1.401 252 I HN 0.164 nan 8.210 nan 0.000 0.485 253 A N 5.352 128.194 122.820 0.037 0.000 2.169 253 A HA 0.496 4.823 4.320 0.013 0.000 0.210 253 A C 1.328 178.961 177.584 0.081 0.000 1.168 253 A CA 0.185 52.298 52.037 0.127 0.000 0.813 253 A CB -0.014 19.050 19.000 0.108 0.000 0.861 253 A HN 0.714 nan 8.150 nan 0.000 0.481 254 A N -0.270 122.485 122.820 -0.108 0.000 2.555 254 A HA 0.258 4.585 4.320 0.013 0.000 0.233 254 A C 0.704 178.421 177.584 0.222 0.000 1.060 254 A CA 0.719 52.673 52.037 -0.139 0.000 0.759 254 A CB 0.076 18.631 19.000 -0.742 0.000 0.995 254 A HN 0.551 nan 8.150 nan 0.000 0.506 255 Q N -0.449 119.499 119.800 0.246 0.000 2.288 255 Q HA 0.212 4.559 4.340 0.013 0.000 0.256 255 Q C 0.003 176.202 176.000 0.332 0.000 0.835 255 Q CA 0.375 56.336 55.803 0.264 0.000 0.958 255 Q CB 0.925 29.658 28.738 -0.008 0.000 1.125 255 Q HN 0.862 nan 8.270 nan 0.000 0.513 256 E N 0.798 121.076 120.200 0.129 0.000 2.311 256 E HA 0.271 4.628 4.350 0.013 0.000 0.281 256 E C -1.762 174.587 176.600 -0.417 0.000 0.905 256 E CA -0.325 55.935 56.400 -0.234 0.000 0.778 256 E CB 1.250 30.902 29.700 -0.079 0.000 1.240 256 E HN 0.063 nan 8.360 nan 0.000 0.410 257 N N 3.922 122.109 118.700 -0.856 0.000 2.558 257 N HA 0.240 4.988 4.740 0.013 0.000 0.285 257 N C -1.746 173.636 175.510 -0.213 0.000 1.112 257 N CA -0.205 52.684 53.050 -0.267 0.000 0.857 257 N CB 0.562 38.950 38.487 -0.166 0.000 1.376 257 N HN 0.672 nan 8.380 nan 0.000 0.526 258 N N 1.582 120.284 118.700 0.003 0.000 2.968 258 N HA 0.099 4.846 4.740 0.013 0.000 0.192 258 N C -0.677 174.431 175.510 -0.670 0.000 1.357 258 N CA -0.865 51.967 53.050 -0.364 0.000 1.069 258 N CB 0.047 38.341 38.487 -0.323 0.000 1.596 258 N HN 0.334 nan 8.380 nan 0.000 0.588 259 G N 1.242 109.582 108.800 -0.766 0.000 2.442 259 G HA2 0.282 4.249 3.960 0.013 0.000 0.249 259 G HA3 0.282 4.249 3.960 0.013 0.000 0.249 259 G C -1.384 173.125 174.900 -0.650 0.000 1.263 259 G CA -1.272 43.422 45.100 -0.677 0.000 0.846 259 G HN 0.149 nan 8.290 nan 0.000 0.555 260 P HA -0.174 nan 4.420 nan 0.000 0.218 260 P C 1.815 179.007 177.300 -0.179 0.000 1.146 260 P CA 0.937 63.880 63.100 -0.261 0.000 0.820 260 P CB 0.260 31.861 31.700 -0.164 0.000 0.778 261 R N -0.626 119.840 120.500 -0.056 0.000 2.317 261 R HA 0.004 4.352 4.340 0.013 0.000 0.208 261 R C 0.923 177.307 176.300 0.139 0.000 0.914 261 R CA 0.823 56.956 56.100 0.054 0.000 1.060 261 R CB -1.012 29.342 30.300 0.090 0.000 1.015 261 R HN 0.299 nan 8.270 nan 0.000 0.498 262 Y N -3.800 116.468 120.300 -0.053 0.000 2.435 262 Y HA 0.420 4.977 4.550 0.013 0.000 0.270 262 Y C 1.307 177.184 175.900 -0.037 0.000 1.093 262 Y CA -0.954 57.112 58.100 -0.056 0.000 1.226 262 Y CB -0.355 38.055 38.460 -0.083 0.000 1.289 262 Y HN -0.027 nan 8.280 nan 0.000 0.529 263 c N 2.655 120.913 118.600 -0.571 0.000 3.336 263 c HA 0.246 4.824 4.570 0.013 0.000 0.291 263 c C 0.568 174.501 174.090 -0.261 0.000 1.363 263 c CA -0.531 55.535 56.329 -0.439 0.000 1.737 263 c CB -1.492 40.611 42.510 -0.679 0.000 2.274 263 c HN 0.539 nan 8.230 nan 0.000 0.663 264 N N 1.711 120.283 118.700 -0.214 0.000 2.412 264 N HA -0.054 4.693 4.740 0.013 0.000 0.254 264 N C -0.434 175.024 175.510 -0.087 0.000 1.232 264 N CA 0.512 53.479 53.050 -0.138 0.000 0.880 264 N CB 0.870 39.293 38.487 -0.107 0.000 1.076 264 N HN 0.398 nan 8.380 nan 0.000 0.458 265 K N 0.934 121.290 120.400 -0.073 0.000 2.380 265 K HA -0.067 4.260 4.320 0.013 0.000 0.267 265 K C -0.506 176.078 176.600 -0.026 0.000 0.990 265 K CA -0.128 56.132 56.287 -0.046 0.000 0.946 265 K CB 0.218 32.693 32.500 -0.043 0.000 0.937 265 K HN 0.471 nan 8.250 nan 0.000 0.491 266 D N 3.004 123.398 120.400 -0.010 0.000 8.055 266 D HA -0.192 4.456 4.640 0.013 0.000 0.185 266 D C -0.791 175.507 176.300 -0.003 0.000 1.453 266 D CA 1.561 55.561 54.000 0.001 0.000 0.911 266 D CB -0.431 40.374 40.800 0.008 0.000 1.701 266 D HN 0.482 nan 8.370 nan 0.000 0.977 267 E N -1.333 118.864 120.200 -0.004 0.000 2.470 267 E HA 0.157 4.515 4.350 0.013 0.000 0.287 267 E C -0.863 175.736 176.600 -0.003 0.000 1.126 267 E CA -1.021 55.377 56.400 -0.004 0.000 0.902 267 E CB 0.127 29.821 29.700 -0.010 0.000 1.196 267 E HN -0.044 nan 8.360 nan 0.000 0.430 268 S N 2.146 117.848 115.700 0.003 0.000 3.864 268 S HA -0.227 4.251 4.470 0.013 0.000 0.350 268 S C 0.430 175.032 174.600 0.003 0.000 0.583 268 S CA 1.086 59.290 58.200 0.007 0.000 1.690 268 S CB -0.803 62.402 63.200 0.009 0.000 1.356 268 S HN 0.619 nan 8.310 nan 0.000 0.468 269 K N 1.418 121.822 120.400 0.007 0.000 2.400 269 K HA 0.138 4.465 4.320 0.013 0.000 0.194 269 K C 1.428 178.048 176.600 0.032 0.000 1.033 269 K CA 0.129 56.418 56.287 0.003 0.000 1.021 269 K CB -0.078 32.424 32.500 0.004 0.000 0.808 269 K HN 0.468 nan 8.250 nan 0.000 0.505 270 R N 0.681 121.201 120.500 0.033 0.000 3.004 270 R HA -0.141 4.207 4.340 0.013 0.000 0.465 270 R C -1.420 174.904 176.300 0.040 0.000 0.527 270 R CA 1.122 57.245 56.100 0.038 0.000 1.419 270 R CB -2.175 28.147 30.300 0.037 0.000 2.058 270 R HN 0.505 nan 8.270 nan 0.000 0.353 271 N N -1.103 117.622 118.700 0.043 0.000 2.696 271 N HA -0.116 4.631 4.740 0.013 0.000 0.271 271 N C -0.369 175.178 175.510 0.063 0.000 1.214 271 N CA 1.585 54.663 53.050 0.047 0.000 0.648 271 N CB -1.354 37.157 38.487 0.039 0.000 0.936 271 N HN 0.739 nan 8.380 nan 0.000 0.554 272 S N 0.711 116.463 115.700 0.085 0.000 4.146 272 S HA -0.183 4.295 4.470 0.013 0.000 0.628 272 S C -0.004 174.696 174.600 0.167 0.000 1.860 272 S CA 0.792 59.063 58.200 0.118 0.000 4.099 272 S CB -1.415 61.841 63.200 0.094 0.000 0.215 272 S HN 1.404 nan 8.310 nan 0.000 0.512 273 M N 2.301 121.987 119.600 0.144 0.000 2.694 273 M HA 0.056 4.544 4.480 0.013 0.000 0.244 273 M C -0.161 176.356 176.300 0.362 0.000 1.287 273 M CA 1.648 57.049 55.300 0.169 0.000 0.853 273 M CB -2.083 30.549 32.600 0.053 0.000 1.354 273 M HN 0.936 nan 8.290 nan 0.000 0.750 274 F N 0.321 120.400 119.950 0.214 0.000 2.178 274 F HA -0.147 4.388 4.527 0.013 0.000 0.521 274 F C -0.820 175.260 175.800 0.467 0.000 1.287 274 F CA -0.562 57.667 58.000 0.381 0.000 1.669 274 F CB -1.045 38.219 39.000 0.440 0.000 2.664 274 F HN 0.710 nan 8.300 nan 0.000 0.726 275 c N 5.508 124.327 118.600 0.365 0.000 2.319 275 c HA 0.910 5.488 4.570 0.013 0.000 0.323 275 c C -0.214 173.967 174.090 0.152 0.000 1.277 275 c CA -0.622 55.784 56.329 0.129 0.000 1.517 275 c CB 0.309 42.834 42.510 0.025 0.000 2.206 275 c HN 0.555 nan 8.230 nan 0.000 0.486 276 F N 1.402 121.335 119.950 -0.029 0.000 2.741 276 F HA 0.891 5.426 4.527 0.012 0.000 0.313 276 F C -0.816 174.954 175.800 -0.049 0.000 1.153 276 F CA -1.247 56.708 58.000 -0.075 0.000 0.931 276 F CB 1.276 40.209 39.000 -0.111 0.000 1.335 276 F HN 0.627 nan 8.300 nan 0.000 0.460 277 R N -0.130 120.415 120.500 0.074 0.000 2.664 277 R HA 0.606 4.954 4.340 0.013 0.000 0.266 277 R C -3.568 172.730 176.300 -0.002 0.000 1.046 277 R CA -1.964 54.131 56.100 -0.008 0.000 0.885 277 R CB 1.923 32.185 30.300 -0.063 0.000 1.254 277 R HN 0.403 nan 8.270 nan 0.000 0.465 278 P HA 0.329 nan 4.420 nan 0.000 0.274 278 P C -1.061 176.295 177.300 0.094 0.000 1.231 278 P CA -0.182 62.902 63.100 -0.026 0.000 0.790 278 P CB 1.523 33.225 31.700 0.002 0.000 0.951 279 A N 2.040 124.919 122.820 0.099 0.000 2.609 279 A HA 0.494 4.821 4.320 0.013 0.000 0.291 279 A C -0.770 176.789 177.584 -0.041 0.000 1.096 279 A CA -0.730 51.368 52.037 0.103 0.000 0.684 279 A CB 1.298 20.327 19.000 0.048 0.000 1.282 279 A HN 0.392 nan 8.150 nan 0.000 0.412 280 K N 1.554 121.821 120.400 -0.222 0.000 2.559 280 K HA 0.192 4.520 4.320 0.013 0.000 0.236 280 K C -1.000 175.529 176.600 -0.119 0.000 1.185 280 K CA -0.221 55.928 56.287 -0.229 0.000 1.157 280 K CB 0.293 32.526 32.500 -0.445 0.000 1.782 280 K HN 0.740 nan 8.250 nan 0.000 0.419 281 D N 0.929 121.210 120.400 -0.198 0.000 2.362 281 D HA -0.012 4.635 4.640 0.013 0.000 0.242 281 D C 1.232 177.409 176.300 -0.204 0.000 1.132 281 D CA -0.338 53.431 54.000 -0.384 0.000 0.907 281 D CB 0.832 41.100 40.800 -0.888 0.000 1.195 281 D HN 0.143 nan 8.370 nan 0.000 0.429 282 I N 2.167 122.709 120.570 -0.046 0.000 2.399 282 I HA -0.221 3.957 4.170 0.013 0.000 0.254 282 I C 1.799 177.767 176.117 -0.247 0.000 1.146 282 I CA 1.638 62.844 61.300 -0.157 0.000 1.412 282 I CB -0.421 37.452 38.000 -0.212 0.000 1.076 282 I HN 0.497 nan 8.210 nan 0.000 0.432 283 S N -1.403 114.096 115.700 -0.335 0.000 2.603 283 S HA 0.081 4.559 4.470 0.013 0.000 0.220 283 S C 1.454 175.865 174.600 -0.314 0.000 0.967 283 S CA 0.080 58.102 58.200 -0.296 0.000 0.920 283 S CB -0.987 62.063 63.200 -0.250 0.000 0.773 283 S HN 0.497 nan 8.310 nan 0.000 0.529 284 F N 2.041 121.743 119.950 -0.413 0.000 2.664 284 F HA 0.179 4.713 4.527 0.012 0.000 0.303 284 F C 2.503 178.057 175.800 -0.410 0.000 1.092 284 F CA -0.498 57.117 58.000 -0.641 0.000 1.305 284 F CB 0.076 38.902 39.000 -0.289 0.000 1.054 284 F HN 0.336 nan 8.300 nan 0.000 0.565 285 Q N 0.585 120.310 119.800 -0.124 0.000 2.135 285 Q HA -0.212 4.135 4.340 0.013 0.000 0.204 285 Q C 0.782 176.837 176.000 0.092 0.000 0.981 285 Q CA 1.650 57.413 55.803 -0.066 0.000 0.856 285 Q CB -0.432 28.254 28.738 -0.087 0.000 0.902 285 Q HN 0.268 nan 8.270 nan 0.000 0.425 286 N N -0.449 118.314 118.700 0.106 0.000 2.383 286 N HA 0.057 4.804 4.740 0.013 0.000 0.192 286 N C -0.760 175.017 175.510 0.444 0.000 1.141 286 N CA 0.276 53.492 53.050 0.277 0.000 0.851 286 N CB 0.238 38.858 38.487 0.220 0.000 0.976 286 N HN 0.232 nan 8.380 nan 0.000 0.465 287 Y N 0.350 120.759 120.300 0.181 0.000 2.419 287 Y HA 0.445 5.003 4.550 0.013 0.000 0.328 287 Y C 0.723 176.695 175.900 0.120 0.000 1.162 287 Y CA -1.223 56.957 58.100 0.133 0.000 1.174 287 Y CB 1.001 39.514 38.460 0.088 0.000 1.228 287 Y HN -0.313 nan 8.280 nan 0.000 0.473 288 T N 1.922 116.606 114.554 0.217 0.000 2.921 288 T HA 0.252 4.610 4.350 0.013 0.000 0.297 288 T C -1.640 173.060 174.700 0.001 0.000 1.013 288 T CA -0.654 61.436 62.100 -0.015 0.000 0.990 288 T CB 1.089 69.782 68.868 -0.291 0.000 1.023 288 T HN 0.382 nan 8.240 nan 0.000 0.447 289 Y N 3.510 123.731 120.300 -0.133 0.000 2.383 289 Y HA 0.595 5.153 4.550 0.012 0.000 0.344 289 Y C -0.830 175.007 175.900 -0.106 0.000 0.986 289 Y CA -0.902 57.153 58.100 -0.075 0.000 1.175 289 Y CB 0.390 38.828 38.460 -0.037 0.000 1.152 289 Y HN 0.489 nan 8.280 nan 0.000 0.511 290 L N 6.838 127.855 121.223 -0.343 0.000 2.316 290 L HA 0.405 4.753 4.340 0.013 0.000 0.280 290 L C 0.232 176.941 176.870 -0.269 0.000 1.006 290 L CA -0.824 53.865 54.840 -0.252 0.000 0.836 290 L CB 1.343 43.270 42.059 -0.221 0.000 1.221 290 L HN 0.665 nan 8.230 nan 0.000 0.418 291 S N 2.114 117.740 115.700 -0.123 0.000 2.608 291 S HA 0.105 4.582 4.470 0.013 0.000 0.261 291 S C 1.171 175.709 174.600 -0.104 0.000 1.314 291 S CA -0.344 57.796 58.200 -0.100 0.000 0.992 291 S CB 0.853 64.024 63.200 -0.049 0.000 0.935 291 S HN 0.810 nan 8.310 nan 0.000 0.564 292 K N 0.656 120.994 120.400 -0.104 0.000 2.360 292 K HA -0.096 4.232 4.320 0.013 0.000 0.201 292 K C 0.460 177.016 176.600 -0.073 0.000 1.046 292 K CA 1.472 57.705 56.287 -0.090 0.000 0.945 292 K CB -0.527 31.905 32.500 -0.114 0.000 0.750 292 K HN 0.460 nan 8.250 nan 0.000 0.464 293 N N 1.009 119.665 118.700 -0.074 0.000 2.270 293 N HA 0.067 4.815 4.740 0.013 0.000 0.198 293 N C -0.710 174.780 175.510 -0.034 0.000 1.117 293 N CA -0.094 52.921 53.050 -0.058 0.000 0.845 293 N CB 0.579 39.023 38.487 -0.073 0.000 0.980 293 N HN -0.059 nan 8.380 nan 0.000 0.486 294 V N 2.622 122.514 119.914 -0.037 0.000 2.475 294 V HA -0.035 4.093 4.120 0.013 0.000 0.292 294 V C 0.857 176.984 176.094 0.054 0.000 1.003 294 V CA -0.427 61.867 62.300 -0.010 0.000 1.120 294 V CB -0.161 31.610 31.823 -0.087 0.000 0.937 294 V HN 0.073 nan 8.190 nan 0.000 0.476 295 V N 3.357 123.337 119.914 0.109 0.000 2.843 295 V HA 0.189 4.316 4.120 0.013 0.000 0.305 295 V C 1.403 177.618 176.094 0.203 0.000 1.065 295 V CA -0.062 62.312 62.300 0.123 0.000 1.116 295 V CB 0.896 32.783 31.823 0.107 0.000 0.968 295 V HN 0.887 nan 8.190 nan 0.000 0.487 296 D N 2.661 123.129 120.400 0.114 0.000 2.309 296 D HA -0.206 4.441 4.640 0.013 0.000 0.212 296 D C 1.012 177.325 176.300 0.022 0.000 0.968 296 D CA 1.687 55.745 54.000 0.096 0.000 0.882 296 D CB -0.597 40.225 40.800 0.036 0.000 0.918 296 D HN 0.943 nan 8.370 nan 0.000 0.503 297 N N -0.296 118.404 118.700 0.000 0.000 2.328 297 N HA 0.053 4.801 4.740 0.013 0.000 0.247 297 N C 1.543 176.972 175.510 -0.136 0.000 1.165 297 N CA -0.757 52.223 53.050 -0.117 0.000 0.873 297 N CB -0.385 38.061 38.487 -0.069 0.000 1.125 297 N HN 0.273 nan 8.380 nan 0.000 0.513 298 W N 2.404 123.718 121.300 0.024 0.000 2.341 298 W HA -0.169 4.498 4.660 0.011 0.000 0.283 298 W C 0.661 177.215 176.519 0.058 0.000 1.215 298 W CA 0.863 58.236 57.345 0.046 0.000 1.211 298 W CB -0.568 28.928 29.460 0.061 0.000 1.131 298 W HN 0.224 nan 8.180 nan 0.000 0.552 299 E N 1.939 121.469 120.200 -1.116 0.000 2.396 299 E HA -0.209 4.149 4.350 0.013 0.000 0.200 299 E C 1.659 178.023 176.600 -0.393 0.000 1.023 299 E CA 1.664 57.389 56.400 -1.125 0.000 0.857 299 E CB -0.483 28.513 29.700 -1.174 0.000 0.775 299 E HN 0.611 nan 8.360 nan 0.000 0.525 300 K N 0.145 120.405 120.400 -0.234 0.000 2.521 300 K HA 0.108 4.436 4.320 0.013 0.000 0.213 300 K C 1.424 177.973 176.600 -0.085 0.000 1.223 300 K CA 0.574 56.778 56.287 -0.138 0.000 1.013 300 K CB 0.887 33.308 32.500 -0.132 0.000 1.017 300 K HN 0.099 nan 8.250 nan 0.000 0.591 301 V N -2.244 117.650 119.914 -0.034 0.000 3.502 301 V HA 0.423 4.551 4.120 0.013 0.000 0.288 301 V C 0.254 176.364 176.094 0.027 0.000 1.461 301 V CA -0.466 61.830 62.300 -0.008 0.000 1.029 301 V CB -0.177 31.657 31.823 0.019 0.000 0.843 301 V HN 0.249 nan 8.190 nan 0.000 0.438 302 c N 2.422 121.086 118.600 0.107 0.000 2.529 302 c HA 0.725 5.302 4.570 0.013 0.000 0.329 302 c C -2.499 171.680 174.090 0.148 0.000 1.194 302 c CA -1.252 55.185 56.329 0.179 0.000 1.779 302 c CB 1.992 44.734 42.510 0.386 0.000 2.322 302 c HN 0.376 nan 8.230 nan 0.000 0.500 303 P HA 0.265 nan 4.420 nan 0.000 0.271 303 P C -0.235 177.253 177.300 0.314 0.000 1.218 303 P CA 0.248 63.453 63.100 0.175 0.000 0.780 303 P CB 1.216 33.052 31.700 0.226 0.000 0.901 304 R N 1.346 121.979 120.500 0.223 0.000 4.379 304 R HA 0.183 4.531 4.340 0.013 0.000 0.112 304 R C -0.051 176.239 176.300 -0.017 0.000 0.659 304 R CA -0.019 56.075 56.100 -0.010 0.000 1.167 304 R CB 0.435 30.674 30.300 -0.102 0.000 1.572 304 R HN 0.253 nan 8.270 nan 0.000 0.426 305 K N 1.724 122.155 120.400 0.052 0.000 2.098 305 K HA 0.306 4.634 4.320 0.013 0.000 0.261 305 K C -0.782 175.914 176.600 0.161 0.000 0.987 305 K CA -0.724 55.604 56.287 0.070 0.000 0.916 305 K CB 1.117 33.640 32.500 0.039 0.000 1.039 305 K HN 0.202 nan 8.250 nan 0.000 0.455 306 N N 1.903 120.692 118.700 0.148 0.000 2.503 306 N HA 0.143 4.891 4.740 0.013 0.000 0.267 306 N C -0.369 175.222 175.510 0.134 0.000 1.214 306 N CA -0.116 53.030 53.050 0.160 0.000 0.959 306 N CB 0.708 39.283 38.487 0.147 0.000 1.142 306 N HN 0.290 nan 8.380 nan 0.000 0.455 307 L N 1.695 122.980 121.223 0.103 0.000 2.259 307 L HA 0.261 4.608 4.340 0.013 0.000 0.288 307 L C 0.794 177.698 176.870 0.058 0.000 1.051 307 L CA -0.465 54.423 54.840 0.081 0.000 0.824 307 L CB 0.406 42.486 42.059 0.035 0.000 1.206 307 L HN 0.345 nan 8.230 nan 0.000 0.429 308 Q N 3.448 123.294 119.800 0.076 0.000 2.330 308 Q HA -0.001 4.347 4.340 0.013 0.000 0.279 308 Q C 0.282 176.319 176.000 0.061 0.000 1.024 308 Q CA 0.365 56.211 55.803 0.071 0.000 0.900 308 Q CB 0.339 29.118 28.738 0.068 0.000 1.221 308 Q HN 0.572 nan 8.270 nan 0.000 0.396 309 N N 0.233 118.973 118.700 0.065 0.000 2.776 309 N HA -0.213 4.534 4.740 0.013 0.000 0.250 309 N C -1.652 173.884 175.510 0.044 0.000 1.112 309 N CA 1.139 54.227 53.050 0.062 0.000 0.733 309 N CB -1.323 37.196 38.487 0.052 0.000 1.097 309 N HN 0.542 nan 8.380 nan 0.000 0.558 310 A N 0.008 122.843 122.820 0.025 0.000 2.449 310 A HA 0.690 5.017 4.320 0.013 0.000 0.302 310 A C -0.341 177.165 177.584 -0.130 0.000 1.048 310 A CA -0.676 51.323 52.037 -0.063 0.000 0.708 310 A CB 2.136 21.082 19.000 -0.090 0.000 1.274 310 A HN 0.124 nan 8.150 nan 0.000 0.410 311 K N 2.441 122.707 120.400 -0.224 0.000 2.413 311 K HA 0.520 4.847 4.320 0.013 0.000 0.257 311 K C -1.305 175.128 176.600 -0.279 0.000 0.946 311 K CA -0.480 55.620 56.287 -0.312 0.000 0.823 311 K CB 0.813 33.019 32.500 -0.491 0.000 1.109 311 K HN 0.642 nan 8.250 nan 0.000 0.427 312 F N 1.464 121.343 119.950 -0.118 0.000 2.602 312 F HA 0.145 4.684 4.527 0.020 0.000 0.367 312 F C 1.440 177.046 175.800 -0.322 0.000 1.126 312 F CA 0.581 58.474 58.000 -0.178 0.000 1.321 312 F CB 0.766 39.786 39.000 0.034 0.000 1.094 312 F HN 0.618 nan 8.300 nan 0.000 0.594 313 G N 2.572 111.291 108.800 -0.134 0.000 2.866 313 G HA2 0.669 4.636 3.960 0.013 0.000 0.289 313 G HA3 0.669 4.636 3.960 0.013 0.000 0.289 313 G C -1.933 172.838 174.900 -0.214 0.000 1.396 313 G CA -0.941 44.020 45.100 -0.231 0.000 0.848 313 G HN 0.499 nan 8.290 nan 0.000 0.515 314 L N 0.659 121.773 121.223 -0.182 0.000 2.322 314 L HA 0.394 4.742 4.340 0.013 0.000 0.281 314 L C -0.491 176.378 176.870 -0.003 0.000 1.014 314 L CA -0.843 53.935 54.840 -0.104 0.000 0.815 314 L CB 2.013 43.992 42.059 -0.133 0.000 1.247 314 L HN 0.598 nan 8.230 nan 0.000 0.421 315 W N 6.103 127.318 121.300 -0.142 0.000 2.485 315 W HA 0.423 5.083 4.660 0.000 0.000 0.315 315 W C -1.533 174.953 176.519 -0.056 0.000 1.304 315 W CA -0.346 56.953 57.345 -0.077 0.000 1.345 315 W CB 1.089 30.543 29.460 -0.010 0.000 1.368 315 W HN 0.153 nan 8.180 nan 0.000 0.497 316 V N 6.895 126.593 119.914 -0.360 0.000 2.524 316 V HA 0.088 4.216 4.120 0.013 0.000 0.297 316 V C -0.235 175.587 176.094 -0.454 0.000 1.035 316 V CA -0.722 61.395 62.300 -0.305 0.000 0.867 316 V CB 1.539 33.244 31.823 -0.197 0.000 1.004 316 V HN 0.564 nan 8.190 nan 0.000 0.426 317 D N 3.970 124.150 120.400 -0.367 0.000 2.723 317 D HA -0.169 4.479 4.640 0.013 0.000 0.236 317 D C 1.313 177.356 176.300 -0.429 0.000 1.138 317 D CA 1.955 55.779 54.000 -0.294 0.000 0.676 317 D CB -1.055 39.624 40.800 -0.202 0.000 1.069 317 D HN 1.566 nan 8.370 nan 0.000 0.430 318 G N -0.379 107.964 108.800 -0.762 0.000 2.153 318 G HA2 -0.352 3.615 3.960 0.013 0.000 0.252 318 G HA3 -0.352 3.615 3.960 0.013 0.000 0.252 318 G C 0.124 174.360 174.900 -1.107 0.000 0.994 318 G CA 0.449 45.089 45.100 -0.767 0.000 0.698 318 G HN 0.600 nan 8.290 nan 0.000 0.521 319 N N -1.251 116.684 118.700 -1.274 0.000 2.242 319 N HA 0.399 5.146 4.740 0.013 0.000 0.292 319 N C -0.778 174.392 175.510 -0.568 0.000 1.125 319 N CA -0.277 52.342 53.050 -0.718 0.000 0.783 319 N CB 2.014 40.291 38.487 -0.350 0.000 1.558 319 N HN 0.148 nan 8.380 nan 0.000 0.472 320 c N 2.818 121.347 118.600 -0.117 0.000 2.256 320 c HA 0.330 4.908 4.570 0.013 0.000 0.333 320 c C -0.032 173.994 174.090 -0.106 0.000 1.183 320 c CA -0.398 55.931 56.329 -0.001 0.000 1.692 320 c CB -1.472 41.071 42.510 0.055 0.000 2.274 320 c HN 0.496 nan 8.230 nan 0.000 0.509 321 E N 3.133 123.249 120.200 -0.141 0.000 2.250 321 E HA 0.298 4.655 4.350 0.013 0.000 0.269 321 E C -0.187 176.303 176.600 -0.183 0.000 1.018 321 E CA -0.478 55.828 56.400 -0.157 0.000 0.873 321 E CB 0.830 30.433 29.700 -0.162 0.000 1.134 321 E HN 0.632 nan 8.360 nan 0.000 0.403 322 D N 0.798 121.084 120.400 -0.190 0.000 2.390 322 D HA 0.017 4.664 4.640 0.013 0.000 0.236 322 D C 0.422 176.563 176.300 -0.265 0.000 1.189 322 D CA 0.068 53.932 54.000 -0.226 0.000 0.887 322 D CB 0.606 41.289 40.800 -0.194 0.000 1.198 322 D HN 0.194 nan 8.370 nan 0.000 0.444 323 I N 3.065 123.428 120.570 -0.345 0.000 2.662 323 I HA -0.040 4.137 4.170 0.013 0.000 0.285 323 I C -1.111 174.824 176.117 -0.304 0.000 1.161 323 I CA -1.181 59.874 61.300 -0.407 0.000 1.415 323 I CB 0.053 37.612 38.000 -0.735 0.000 1.385 323 I HN 0.170 nan 8.210 nan 0.000 0.552 324 P HA -0.112 nan 4.420 nan 0.000 0.215 324 P C 0.038 177.027 177.300 -0.518 0.000 1.157 324 P CA 1.618 64.422 63.100 -0.494 0.000 0.868 324 P CB 0.168 31.466 31.700 -0.670 0.000 0.788 325 H N -1.027 118.023 119.070 -0.032 0.000 2.718 325 H HA 0.386 4.951 4.556 0.016 0.000 0.295 325 H C -0.166 175.222 175.328 0.100 0.000 1.051 325 H CA -0.828 55.240 56.048 0.033 0.000 1.260 325 H CB 0.975 30.766 29.762 0.048 0.000 1.403 325 H HN -0.103 nan 8.280 nan 0.000 0.488 326 V N 0.973 121.009 119.914 0.203 0.000 3.046 326 V HA 0.577 4.705 4.120 0.013 0.000 0.316 326 V C -0.141 176.090 176.094 0.229 0.000 1.104 326 V CA -1.065 61.394 62.300 0.265 0.000 1.006 326 V CB 2.879 34.834 31.823 0.220 0.000 1.058 326 V HN 0.558 nan 8.190 nan 0.000 0.440 327 N N 1.743 120.601 118.700 0.263 0.000 2.354 327 N HA 0.376 5.123 4.740 0.013 0.000 0.287 327 N C -1.316 174.175 175.510 -0.030 0.000 1.016 327 N CA -0.345 52.739 53.050 0.056 0.000 0.871 327 N CB 2.625 41.165 38.487 0.087 0.000 1.299 327 N HN 0.958 nan 8.380 nan 0.000 0.482 328 E N 2.787 122.847 120.200 -0.233 0.000 2.151 328 E HA 0.370 4.727 4.350 0.013 0.000 0.275 328 E C -1.247 175.145 176.600 -0.348 0.000 0.936 328 E CA -0.398 55.938 56.400 -0.106 0.000 0.777 328 E CB 0.752 30.436 29.700 -0.027 0.000 1.108 328 E HN 0.291 nan 8.360 nan 0.000 0.401 329 F N 4.599 124.611 119.950 0.103 0.000 2.546 329 F HA 0.436 4.969 4.527 0.010 0.000 0.320 329 F C -2.010 173.841 175.800 0.087 0.000 1.076 329 F CA -2.414 55.631 58.000 0.075 0.000 0.928 329 F CB 1.589 40.623 39.000 0.058 0.000 1.189 329 F HN 0.344 nan 8.300 nan 0.000 0.465 330 P HA 0.406 nan 4.420 nan 0.000 0.275 330 P C -1.365 176.045 177.300 0.183 0.000 1.228 330 P CA -0.273 62.934 63.100 0.179 0.000 0.786 330 P CB 1.238 33.009 31.700 0.119 0.000 0.927 331 A N 2.965 125.899 122.820 0.190 0.000 2.500 331 A HA 0.265 4.592 4.320 0.013 0.000 0.288 331 A C 0.730 178.407 177.584 0.155 0.000 1.045 331 A CA -0.561 51.547 52.037 0.118 0.000 0.830 331 A CB 0.341 19.366 19.000 0.041 0.000 1.337 331 A HN 0.557 nan 8.150 nan 0.000 0.400 332 I N 0.682 121.301 120.570 0.082 0.000 2.335 332 I HA -0.132 4.046 4.170 0.013 0.000 0.251 332 I C 0.464 176.660 176.117 0.131 0.000 1.129 332 I CA 2.203 63.563 61.300 0.100 0.000 1.402 332 I CB 0.041 38.077 38.000 0.060 0.000 1.069 332 I HN 0.863 nan 8.210 nan 0.000 0.424 333 D N -2.223 118.190 120.400 0.020 0.000 2.677 333 D HA 0.083 4.731 4.640 0.013 0.000 0.298 333 D C 0.346 176.344 176.300 -0.503 0.000 1.250 333 D CA -0.676 53.296 54.000 -0.046 0.000 0.888 333 D CB 0.599 41.425 40.800 0.044 0.000 1.397 333 D HN -0.156 nan 8.370 nan 0.000 0.461 334 L N -0.027 120.930 121.223 -0.445 0.000 2.042 334 L HA 0.061 4.409 4.340 0.013 0.000 0.210 334 L C 1.894 178.634 176.870 -0.217 0.000 1.076 334 L CA 1.596 56.139 54.840 -0.495 0.000 0.749 334 L CB -0.893 41.125 42.059 -0.067 0.000 0.893 334 L HN 0.615 nan 8.230 nan 0.000 0.432 335 F N 0.180 120.006 119.950 -0.208 0.000 2.091 335 F HA -0.281 4.253 4.527 0.011 0.000 0.299 335 F C 2.335 178.032 175.800 -0.172 0.000 1.103 335 F CA 1.798 59.706 58.000 -0.153 0.000 1.228 335 F CB 0.038 38.969 39.000 -0.115 0.000 0.984 335 F HN 0.161 nan 8.300 nan 0.000 0.477 336 E N -0.311 119.726 120.200 -0.273 0.000 2.150 336 E HA -0.218 4.139 4.350 0.013 0.000 0.193 336 E C 2.345 178.769 176.600 -0.293 0.000 0.985 336 E CA 1.072 57.279 56.400 -0.322 0.000 0.814 336 E CB -1.168 28.428 29.700 -0.174 0.000 0.752 336 E HN 0.537 nan 8.360 nan 0.000 0.466 337 c N 1.718 120.121 118.600 -0.327 0.000 2.462 337 c HA -0.060 4.517 4.570 0.013 0.000 0.278 337 c C 2.544 176.548 174.090 -0.144 0.000 1.253 337 c CA 1.072 57.269 56.329 -0.220 0.000 1.713 337 c CB -1.132 41.188 42.510 -0.317 0.000 2.049 337 c HN 0.462 nan 8.230 nan 0.000 0.477 338 N N 0.349 118.957 118.700 -0.152 0.000 2.149 338 N HA -0.176 4.572 4.740 0.013 0.000 0.188 338 N C 1.826 177.260 175.510 -0.126 0.000 1.019 338 N CA 1.456 54.452 53.050 -0.090 0.000 0.857 338 N CB -0.330 38.122 38.487 -0.059 0.000 0.997 338 N HN 0.608 nan 8.380 nan 0.000 0.426 339 K N 0.420 120.658 120.400 -0.271 0.000 2.026 339 K HA -0.056 4.272 4.320 0.013 0.000 0.208 339 K C 2.268 178.789 176.600 -0.131 0.000 1.048 339 K CA 0.891 57.022 56.287 -0.259 0.000 0.929 339 K CB -0.055 32.179 32.500 -0.443 0.000 0.713 339 K HN 0.177 nan 8.250 nan 0.000 0.439 340 L N 0.323 121.428 121.223 -0.195 0.000 2.017 340 L HA -0.206 4.142 4.340 0.013 0.000 0.208 340 L C 2.314 179.070 176.870 -0.191 0.000 1.073 340 L CA 0.912 55.601 54.840 -0.252 0.000 0.745 340 L CB -0.435 41.409 42.059 -0.359 0.000 0.894 340 L HN 0.009 nan 8.230 nan 0.000 0.432 341 V N -0.326 119.530 119.914 -0.096 0.000 2.255 341 V HA -0.349 3.779 4.120 0.013 0.000 0.247 341 V C 2.270 178.337 176.094 -0.045 0.000 1.051 341 V CA 2.151 64.426 62.300 -0.043 0.000 1.018 341 V CB -0.677 31.153 31.823 0.012 0.000 0.641 341 V HN 0.349 nan 8.190 nan 0.000 0.445 342 F N 1.261 121.119 119.950 -0.153 0.000 2.115 342 F HA -0.295 4.239 4.527 0.011 0.000 0.300 342 F C 2.513 178.219 175.800 -0.156 0.000 1.092 342 F CA 2.455 60.362 58.000 -0.155 0.000 1.245 342 F CB -0.319 38.589 39.000 -0.154 0.000 0.995 342 F HN 0.295 nan 8.300 nan 0.000 0.481 343 E N -0.038 120.064 120.200 -0.164 0.000 2.204 343 E HA -0.185 4.173 4.350 0.013 0.000 0.195 343 E C 1.787 178.225 176.600 -0.271 0.000 0.990 343 E CA 1.298 57.547 56.400 -0.252 0.000 0.821 343 E CB -0.236 29.355 29.700 -0.180 0.000 0.750 343 E HN 0.562 nan 8.360 nan 0.000 0.477 344 L N 0.830 121.914 121.223 -0.231 0.000 2.640 344 L HA 0.142 4.489 4.340 0.013 0.000 0.230 344 L C 0.925 177.749 176.870 -0.076 0.000 1.123 344 L CA -0.313 54.424 54.840 -0.172 0.000 0.900 344 L CB 0.421 42.361 42.059 -0.197 0.000 1.146 344 L HN 0.043 nan 8.230 nan 0.000 0.484 345 S N 0.349 115.938 115.700 -0.185 0.000 2.617 345 S HA 0.492 4.970 4.470 0.013 0.000 0.259 345 S C 0.727 175.235 174.600 -0.153 0.000 1.301 345 S CA -0.487 57.599 58.200 -0.189 0.000 0.984 345 S CB 0.897 63.921 63.200 -0.292 0.000 0.954 345 S HN 0.162 nan 8.310 nan 0.000 0.572 346 A N 0.932 123.671 122.820 -0.135 0.000 2.608 346 A HA 0.353 4.681 4.320 0.013 0.000 0.246 346 A C 0.540 178.065 177.584 -0.099 0.000 0.998 346 A CA 0.637 52.626 52.037 -0.079 0.000 0.796 346 A CB -0.928 18.037 19.000 -0.058 0.000 0.895 346 A HN 1.393 nan 8.150 nan 0.000 0.508 347 S N 1.427 117.093 115.700 -0.057 0.000 2.736 347 S HA 0.469 4.947 4.470 0.013 0.000 0.285 347 S C -0.439 174.145 174.600 -0.027 0.000 1.163 347 S CA -0.757 57.399 58.200 -0.073 0.000 1.025 347 S CB 1.049 64.192 63.200 -0.094 0.000 1.030 347 S HN 0.573 nan 8.310 nan 0.000 0.486 348 D N 2.483 122.861 120.400 -0.038 0.000 2.328 348 D HA 0.101 4.748 4.640 0.013 0.000 0.221 348 D C 0.529 176.807 176.300 -0.036 0.000 1.072 348 D CA 0.158 54.153 54.000 -0.008 0.000 0.850 348 D CB 0.176 40.959 40.800 -0.028 0.000 0.922 348 D HN 0.553 nan 8.370 nan 0.000 0.516 349 Q N 2.278 122.021 119.800 -0.095 0.000 2.330 349 Q HA 0.054 4.402 4.340 0.013 0.000 0.279 349 Q C -2.251 173.520 176.000 -0.382 0.000 1.024 349 Q CA -1.277 54.412 55.803 -0.190 0.000 0.900 349 Q CB 0.750 29.394 28.738 -0.156 0.000 1.221 349 Q HN -0.040 nan 8.270 nan 0.000 0.396 350 P HA -0.088 nan 4.420 nan 0.000 0.254 350 P C -0.934 175.839 177.300 -0.878 0.000 1.467 350 P CA 0.481 62.769 63.100 -1.353 0.000 1.281 350 P CB -0.244 30.927 31.700 -0.882 0.000 1.754 351 K N 2.279 122.341 120.400 -0.563 0.000 3.387 351 K HA 0.002 4.330 4.320 0.013 0.000 0.300 351 K C 0.482 177.082 176.600 -0.001 0.000 0.980 351 K CA 0.319 56.529 56.287 -0.129 0.000 1.098 351 K CB -0.109 32.405 32.500 0.023 0.000 1.227 351 K HN 0.473 nan 8.250 nan 0.000 0.367 352 Q N 0.752 120.482 119.800 -0.118 0.000 2.350 352 Q HA 0.169 4.517 4.340 0.013 0.000 0.255 352 Q C -1.324 174.640 176.000 -0.060 0.000 0.951 352 Q CA -0.588 55.227 55.803 0.021 0.000 0.751 352 Q CB 1.337 30.153 28.738 0.130 0.000 1.296 352 Q HN 0.212 nan 8.270 nan 0.000 0.453 353 Y N 1.314 121.608 120.300 -0.010 0.000 2.346 353 Y HA 0.094 4.651 4.550 0.012 0.000 0.330 353 Y C 0.789 176.707 175.900 0.030 0.000 1.178 353 Y CA 0.384 58.486 58.100 0.004 0.000 1.331 353 Y CB 0.949 39.422 38.460 0.023 0.000 1.253 353 Y HN 0.541 nan 8.280 nan 0.000 0.529 354 E N 1.566 121.852 120.200 0.143 0.000 2.254 354 E HA 0.276 4.634 4.350 0.013 0.000 0.261 354 E C -0.555 176.112 176.600 0.111 0.000 1.051 354 E CA -0.292 56.160 56.400 0.087 0.000 0.902 354 E CB 1.125 30.814 29.700 -0.018 0.000 1.168 354 E HN 0.627 nan 8.360 nan 0.000 0.423 355 Q N -0.049 119.752 119.800 0.003 0.000 3.050 355 Q HA 0.256 4.603 4.340 0.013 0.000 0.256 355 Q C -0.360 175.480 176.000 -0.267 0.000 1.161 355 Q CA -0.032 55.736 55.803 -0.058 0.000 0.329 355 Q CB -0.297 28.460 28.738 0.033 0.000 5.721 355 Q HN 0.529 nan 8.270 nan 0.000 0.326 356 H N 1.213 120.173 119.070 -0.184 0.000 3.046 356 H HA 0.022 4.585 4.556 0.013 0.000 0.303 356 H C -0.575 174.652 175.328 -0.168 0.000 1.002 356 H CA -0.132 55.806 56.048 -0.183 0.000 1.460 356 H CB 0.155 29.864 29.762 -0.089 0.000 1.493 356 H HN 0.122 nan 8.280 nan 0.000 0.559 357 L N 5.239 126.413 121.223 -0.082 0.000 2.597 357 L HA -0.030 4.318 4.340 0.013 0.000 0.271 357 L C 0.960 177.843 176.870 0.022 0.000 1.157 357 L CA 0.799 55.603 54.840 -0.061 0.000 0.928 357 L CB 0.258 42.255 42.059 -0.103 0.000 1.216 357 L HN 0.577 nan 8.230 nan 0.000 0.481 358 T N 1.793 116.366 114.554 0.031 0.000 2.902 358 T HA 0.160 4.518 4.350 0.013 0.000 0.280 358 T C 0.953 175.696 174.700 0.071 0.000 0.992 358 T CA -0.606 61.524 62.100 0.050 0.000 1.015 358 T CB 0.827 69.733 68.868 0.062 0.000 1.044 358 T HN 0.671 nan 8.240 nan 0.000 0.520 359 D N 0.548 121.000 120.400 0.086 0.000 2.097 359 D HA -0.069 4.578 4.640 0.013 0.000 0.195 359 D C 1.454 177.851 176.300 0.163 0.000 0.989 359 D CA 1.439 55.504 54.000 0.108 0.000 0.827 359 D CB -0.446 40.416 40.800 0.103 0.000 0.966 359 D HN 0.690 nan 8.370 nan 0.000 0.456 360 Y N 1.312 121.658 120.300 0.076 0.000 2.256 360 Y HA -0.157 4.401 4.550 0.013 0.000 0.288 360 Y C 1.912 177.884 175.900 0.120 0.000 1.155 360 Y CA 1.367 59.533 58.100 0.111 0.000 1.203 360 Y CB 0.259 38.790 38.460 0.118 0.000 0.980 360 Y HN -0.118 nan 8.280 nan 0.000 0.530 361 E N -0.191 120.066 120.200 0.095 0.000 2.340 361 E HA -0.080 4.277 4.350 0.013 0.000 0.194 361 E C 1.939 178.564 176.600 0.042 0.000 0.996 361 E CA 0.129 56.533 56.400 0.008 0.000 0.869 361 E CB 0.129 29.867 29.700 0.064 0.000 0.835 361 E HN 0.423 nan 8.360 nan 0.000 0.493 362 K N 0.748 121.202 120.400 0.090 0.000 2.032 362 K HA -0.104 4.223 4.320 0.013 0.000 0.209 362 K C 2.183 178.966 176.600 0.306 0.000 1.048 362 K CA 0.926 57.323 56.287 0.183 0.000 0.927 362 K CB -0.209 32.330 32.500 0.065 0.000 0.712 362 K HN 0.184 nan 8.250 nan 0.000 0.441 363 I N 0.739 121.418 120.570 0.181 0.000 2.353 363 I HA -0.218 3.959 4.170 0.013 0.000 0.248 363 I C 2.253 178.416 176.117 0.077 0.000 1.119 363 I CA 0.944 62.357 61.300 0.187 0.000 1.417 363 I CB -0.179 37.914 38.000 0.155 0.000 1.078 363 I HN 0.061 nan 8.210 nan 0.000 0.421 364 K N 0.871 121.242 120.400 -0.047 0.000 2.160 364 K HA -0.219 4.108 4.320 0.013 0.000 0.206 364 K C 1.607 178.178 176.600 -0.047 0.000 1.047 364 K CA 1.512 57.750 56.287 -0.081 0.000 0.930 364 K CB -0.077 32.325 32.500 -0.163 0.000 0.720 364 K HN 0.412 nan 8.250 nan 0.000 0.450 365 E N -1.403 118.806 120.200 0.016 0.000 2.479 365 E HA 0.031 4.389 4.350 0.013 0.000 0.193 365 E C 0.769 177.339 176.600 -0.050 0.000 1.049 365 E CA 0.334 56.732 56.400 -0.004 0.000 0.870 365 E CB 0.699 30.465 29.700 0.110 0.000 0.944 365 E HN 0.493 nan 8.360 nan 0.000 0.492 366 G N 0.934 109.739 108.800 0.009 0.000 2.179 366 G HA2 -0.257 3.710 3.960 0.013 0.000 0.220 366 G HA3 -0.257 3.710 3.960 0.013 0.000 0.220 366 G C 0.068 174.944 174.900 -0.040 0.000 0.990 366 G CA -0.449 44.642 45.100 -0.015 0.000 0.646 366 G HN 0.180 nan 8.290 nan 0.000 0.517 367 F N 0.501 120.512 119.950 0.102 0.000 2.496 367 F HA 0.493 5.028 4.527 0.013 0.000 0.344 367 F C 1.586 177.359 175.800 -0.045 0.000 1.155 367 F CA 1.153 59.177 58.000 0.041 0.000 1.302 367 F CB 1.058 40.102 39.000 0.072 0.000 1.159 367 F HN 0.071 nan 8.300 nan 0.000 0.595 368 K N 0.268 120.649 120.400 -0.033 0.000 2.493 368 K HA 0.189 4.516 4.320 0.013 0.000 0.201 368 K C -0.035 176.376 176.600 -0.315 0.000 1.355 368 K CA 0.078 56.039 56.287 -0.542 0.000 0.953 368 K CB 0.411 32.393 32.500 -0.864 0.000 1.316 368 K HN 0.537 nan 8.250 nan 0.000 0.522 369 N N 0.707 119.331 118.700 -0.126 0.000 2.531 369 N HA 0.137 4.885 4.740 0.013 0.000 0.290 369 N C -0.448 175.058 175.510 -0.007 0.000 1.257 369 N CA -0.251 52.770 53.050 -0.048 0.000 0.863 369 N CB 1.767 40.249 38.487 -0.009 0.000 1.320 369 N HN 0.047 nan 8.380 nan 0.000 0.538 370 K N -1.026 119.366 120.400 -0.014 0.000 2.447 370 K HA 0.355 4.682 4.320 0.013 0.000 0.205 370 K C -0.701 175.878 176.600 -0.036 0.000 1.059 370 K CA -0.176 56.086 56.287 -0.042 0.000 1.065 370 K CB -0.052 32.423 32.500 -0.041 0.000 0.885 370 K HN 0.527 nan 8.250 nan 0.000 0.545 371 N N -0.052 118.646 118.700 -0.003 0.000 2.771 371 N HA -0.213 4.534 4.740 0.013 0.000 0.249 371 N C -0.158 175.337 175.510 -0.024 0.000 1.069 371 N CA 0.619 53.662 53.050 -0.011 0.000 0.688 371 N CB -0.932 37.523 38.487 -0.054 0.000 0.928 371 N HN 0.595 nan 8.380 nan 0.000 0.551 372 A N -2.259 120.557 122.820 -0.007 0.000 2.263 372 A HA 0.341 4.669 4.320 0.013 0.000 0.150 372 A C 0.484 178.071 177.584 0.004 0.000 1.963 372 A CA 0.784 52.817 52.037 -0.007 0.000 1.452 372 A CB -0.132 18.860 19.000 -0.014 0.000 1.568 372 A HN 0.837 nan 8.150 nan 0.000 0.323 373 S N -0.997 114.708 115.700 0.009 0.000 2.880 373 S HA 0.838 5.315 4.470 0.013 0.000 0.308 373 S C -0.018 174.592 174.600 0.017 0.000 1.195 373 S CA -0.576 57.634 58.200 0.017 0.000 0.866 373 S CB 0.595 63.806 63.200 0.019 0.000 1.254 373 S HN 0.279 nan 8.310 nan 0.000 0.571 374 M N 0.384 120.002 119.600 0.029 0.000 2.278 374 M HA 0.492 4.980 4.480 0.013 0.000 0.227 374 M C -0.464 175.879 176.300 0.072 0.000 1.138 374 M CA -0.475 54.846 55.300 0.035 0.000 1.014 374 M CB 0.098 32.755 32.600 0.096 0.000 1.289 374 M HN 0.542 nan 8.290 nan 0.000 0.567 375 I N 1.192 121.853 120.570 0.153 0.000 2.395 375 I HA 0.205 4.383 4.170 0.013 0.000 0.282 375 I C -0.362 175.872 176.117 0.195 0.000 1.107 375 I CA -0.215 61.190 61.300 0.174 0.000 1.210 375 I CB -0.080 38.040 38.000 0.200 0.000 1.456 375 I HN 0.436 nan 8.210 nan 0.000 0.504 376 K N 3.313 123.788 120.400 0.126 0.000 2.083 376 K HA 0.128 4.456 4.320 0.013 0.000 0.246 376 K C 0.442 177.091 176.600 0.081 0.000 1.160 376 K CA -0.082 56.260 56.287 0.091 0.000 1.060 376 K CB 0.372 32.913 32.500 0.068 0.000 1.417 376 K HN 0.398 nan 8.250 nan 0.000 0.329 377 S N 1.490 117.242 115.700 0.088 0.000 2.488 377 S HA 0.190 4.668 4.470 0.013 0.000 0.278 377 S C 0.680 175.343 174.600 0.106 0.000 1.259 377 S CA -0.514 57.758 58.200 0.120 0.000 1.061 377 S CB 0.607 63.903 63.200 0.161 0.000 0.910 377 S HN 0.602 nan 8.310 nan 0.000 0.491 378 A N 4.911 127.807 122.820 0.127 0.000 2.574 378 A HA 0.387 4.714 4.320 0.013 0.000 0.283 378 A C 0.588 178.267 177.584 0.159 0.000 1.270 378 A CA -0.454 51.646 52.037 0.105 0.000 0.945 378 A CB -0.297 18.750 19.000 0.079 0.000 1.127 378 A HN 0.849 nan 8.150 nan 0.000 0.522 379 F N -0.025 119.943 119.950 0.030 0.000 2.390 379 F HA 0.466 5.001 4.527 0.012 0.000 0.281 379 F C 0.281 176.096 175.800 0.024 0.000 1.016 379 F CA 0.098 58.105 58.000 0.012 0.000 1.286 379 F CB 0.307 39.298 39.000 -0.016 0.000 1.134 379 F HN 0.040 nan 8.300 nan 0.000 0.597 380 L N 0.651 121.948 121.223 0.124 0.000 0.591 380 L HA -0.126 4.222 4.340 0.013 0.000 0.356 380 L C -2.780 174.090 176.870 0.000 0.000 1.004 380 L CA -0.040 54.838 54.840 0.062 0.000 1.223 380 L CB -1.425 40.610 42.059 -0.039 0.000 0.054 380 L HN 0.216 nan 8.230 nan 0.000 0.096 381 P HA 0.274 nan 4.420 nan 0.000 0.273 381 P C 0.522 177.898 177.300 0.126 0.000 1.531 381 P CA -0.148 63.105 63.100 0.255 0.000 1.027 381 P CB 0.437 32.559 31.700 0.702 0.000 1.387 382 T N -1.070 113.486 114.554 0.003 0.000 3.054 382 T HA 0.239 4.596 4.350 0.013 0.000 0.255 382 T C 1.315 176.023 174.700 0.014 0.000 1.035 382 T CA 0.511 62.604 62.100 -0.012 0.000 0.941 382 T CB -0.002 68.821 68.868 -0.076 0.000 1.026 382 T HN 0.214 nan 8.240 nan 0.000 0.533 383 G N 1.903 110.726 108.800 0.038 0.000 2.558 383 G HA2 0.509 4.476 3.960 0.013 0.000 0.218 383 G HA3 0.509 4.476 3.960 0.013 0.000 0.218 383 G C 0.465 175.397 174.900 0.054 0.000 1.567 383 G CA -0.000 45.118 45.100 0.030 0.000 0.950 383 G HN 0.721 nan 8.290 nan 0.000 0.517 384 A N -1.128 121.722 122.820 0.050 0.000 2.644 384 A HA 0.738 5.065 4.320 0.013 0.000 0.343 384 A C -0.620 176.995 177.584 0.052 0.000 1.324 384 A CA -0.446 51.612 52.037 0.035 0.000 0.846 384 A CB 0.509 19.500 19.000 -0.015 0.000 1.128 384 A HN 0.348 nan 8.150 nan 0.000 0.484 385 F N 0.437 120.386 119.950 -0.002 0.000 1.890 385 F HA 0.262 4.797 4.527 0.012 0.000 0.261 385 F C 0.841 176.632 175.800 -0.015 0.000 1.066 385 F CA 0.590 58.586 58.000 -0.006 0.000 1.235 385 F CB 0.058 39.074 39.000 0.027 0.000 1.548 385 F HN 0.495 nan 8.300 nan 0.000 0.593 386 K N 0.306 120.837 120.400 0.217 0.000 3.338 386 K HA -0.110 4.217 4.320 0.013 0.000 0.292 386 K C 0.600 177.182 176.600 -0.030 0.000 1.268 386 K CA 0.413 56.748 56.287 0.079 0.000 0.853 386 K CB -1.674 30.870 32.500 0.073 0.000 1.342 386 K HN 0.674 nan 8.250 nan 0.000 0.501 387 A N -0.412 122.333 122.820 -0.126 0.000 3.408 387 A HA -0.317 4.010 4.320 0.013 0.000 0.269 387 A C 0.064 177.226 177.584 -0.704 0.000 1.124 387 A CA 2.406 54.184 52.037 -0.432 0.000 0.999 387 A CB -1.573 17.291 19.000 -0.227 0.000 1.067 387 A HN 0.848 nan 8.150 nan 0.000 0.815 388 D N -3.548 116.603 120.400 -0.415 0.000 2.947 388 D HA 0.649 5.297 4.640 0.013 0.000 0.224 388 D C 0.047 176.444 176.300 0.162 0.000 1.230 388 D CA -0.273 53.600 54.000 -0.212 0.000 0.871 388 D CB 0.833 41.572 40.800 -0.102 0.000 1.671 388 D HN 0.473 nan 8.370 nan 0.000 0.507 389 R N 0.702 121.343 120.500 0.236 0.000 2.580 389 R HA 0.160 4.508 4.340 0.013 0.000 0.285 389 R C -0.443 175.718 176.300 -0.231 0.000 0.947 389 R CA -0.349 55.752 56.100 0.002 0.000 1.102 389 R CB -0.283 29.924 30.300 -0.154 0.000 1.696 389 R HN 0.414 nan 8.270 nan 0.000 0.506 390 Y N 2.026 122.425 120.300 0.164 0.000 2.607 390 Y HA 0.436 4.993 4.550 0.012 0.000 0.266 390 Y C -0.314 175.572 175.900 -0.022 0.000 1.178 390 Y CA -0.749 57.388 58.100 0.061 0.000 1.226 390 Y CB 0.810 39.304 38.460 0.057 0.000 1.144 390 Y HN -0.217 nan 8.280 nan 0.000 0.528 391 K N 0.770 121.181 120.400 0.018 0.000 2.262 391 K HA 0.155 4.483 4.320 0.013 0.000 0.282 391 K C 0.880 177.380 176.600 -0.167 0.000 1.066 391 K CA 0.043 56.219 56.287 -0.185 0.000 0.901 391 K CB 1.280 33.524 32.500 -0.428 0.000 1.089 391 K HN 0.165 nan 8.250 nan 0.000 0.476 392 S N 1.968 117.601 115.700 -0.113 0.000 2.524 392 S HA -0.069 4.409 4.470 0.013 0.000 0.216 392 S C 0.655 175.305 174.600 0.083 0.000 0.987 392 S CA -0.096 58.113 58.200 0.016 0.000 0.909 392 S CB -0.293 62.923 63.200 0.027 0.000 0.781 392 S HN 0.767 nan 8.310 nan 0.000 0.521 393 H N 1.201 120.290 119.070 0.031 0.000 2.806 393 H HA -0.215 4.348 4.556 0.012 0.000 0.303 393 H C 1.402 176.755 175.328 0.041 0.000 1.089 393 H CA 1.090 57.152 56.048 0.024 0.000 1.165 393 H CB -1.851 27.925 29.762 0.023 0.000 1.350 393 H HN 0.945 nan 8.280 nan 0.000 0.373 394 G N -0.152 108.721 108.800 0.122 0.000 2.179 394 G HA2 -0.295 3.673 3.960 0.013 0.000 0.220 394 G HA3 -0.295 3.673 3.960 0.013 0.000 0.220 394 G C 0.306 175.247 174.900 0.069 0.000 0.990 394 G CA 0.278 45.442 45.100 0.106 0.000 0.646 394 G HN 0.484 nan 8.290 nan 0.000 0.517 395 K N 1.070 121.527 120.400 0.094 0.000 2.382 395 K HA 0.514 4.841 4.320 0.013 0.000 0.286 395 K C 0.838 177.467 176.600 0.047 0.000 1.062 395 K CA 0.927 57.266 56.287 0.087 0.000 1.000 395 K CB -0.176 32.387 32.500 0.105 0.000 0.954 395 K HN 0.843 nan 8.250 nan 0.000 0.470 396 G N 2.693 111.499 108.800 0.011 0.000 2.427 396 G HA2 0.102 4.070 3.960 0.013 0.000 0.306 396 G HA3 0.102 4.070 3.960 0.013 0.000 0.306 396 G C -1.803 173.072 174.900 -0.042 0.000 1.280 396 G CA -0.841 44.278 45.100 0.031 0.000 0.837 396 G HN 0.361 nan 8.290 nan 0.000 0.482 397 Y N 2.162 122.441 120.300 -0.034 0.000 2.623 397 Y HA 0.238 4.794 4.550 0.011 0.000 0.341 397 Y C 1.567 177.339 175.900 -0.214 0.000 1.292 397 Y CA -0.768 57.323 58.100 -0.015 0.000 1.840 397 Y CB 0.008 38.489 38.460 0.036 0.000 1.865 397 Y HN 0.304 nan 8.280 nan 0.000 0.440 398 N N 0.435 118.843 118.700 -0.487 0.000 2.398 398 N HA -0.038 4.709 4.740 0.013 0.000 0.188 398 N C -0.403 174.573 175.510 -0.889 0.000 1.122 398 N CA 0.421 52.944 53.050 -0.879 0.000 0.866 398 N CB 0.333 37.925 38.487 -1.492 0.000 0.970 398 N HN 0.460 nan 8.380 nan 0.000 0.462 399 W N 0.230 121.300 121.300 -0.383 0.000 2.844 399 W HA 0.621 5.289 4.660 0.013 0.000 0.340 399 W C 0.067 176.319 176.519 -0.445 0.000 1.093 399 W CA -1.045 55.978 57.345 -0.537 0.000 1.212 399 W CB 1.802 30.518 29.460 -1.239 0.000 1.422 399 W HN -0.244 nan 8.180 nan 0.000 0.515 400 G N 1.750 110.709 108.800 0.266 0.000 2.638 400 G HA2 0.322 4.289 3.960 0.013 0.000 0.302 400 G HA3 0.322 4.289 3.960 0.013 0.000 0.302 400 G C -1.279 173.976 174.900 0.591 0.000 1.365 400 G CA -0.694 44.649 45.100 0.404 0.000 0.987 400 G HN 0.295 nan 8.290 nan 0.000 0.495 401 N N 0.630 119.715 118.700 0.641 0.000 2.469 401 N HA 0.236 4.984 4.740 0.013 0.000 0.253 401 N C -1.507 174.334 175.510 0.551 0.000 0.970 401 N CA -0.376 53.008 53.050 0.557 0.000 0.940 401 N CB 1.753 40.526 38.487 0.476 0.000 1.128 401 N HN 0.504 nan 8.380 nan 0.000 0.503 402 Y N 2.601 123.071 120.300 0.284 0.000 2.341 402 Y HA 0.274 4.836 4.550 0.020 0.000 0.340 402 Y C -0.036 175.734 175.900 -0.218 0.000 0.997 402 Y CA -0.996 57.159 58.100 0.092 0.000 1.149 402 Y CB 0.489 38.990 38.460 0.068 0.000 1.171 402 Y HN 0.352 nan 8.280 nan 0.000 0.494 403 N N 4.003 122.113 118.700 -0.984 0.000 2.437 403 N HA 0.022 4.770 4.740 0.013 0.000 0.243 403 N C 0.832 175.590 175.510 -1.252 0.000 1.041 403 N CA 0.504 52.738 53.050 -1.359 0.000 0.940 403 N CB 1.156 39.045 38.487 -0.998 0.000 1.133 403 N HN 0.878 nan 8.380 nan 0.000 0.506 404 T N 0.631 114.604 114.554 -0.968 0.000 2.915 404 T HA -0.049 4.309 4.350 0.013 0.000 0.269 404 T C 1.148 175.651 174.700 -0.329 0.000 1.071 404 T CA 0.853 62.603 62.100 -0.585 0.000 1.132 404 T CB 0.126 68.862 68.868 -0.220 0.000 0.878 404 T HN 0.357 nan 8.240 nan 0.000 0.479 405 E N 2.027 122.042 120.200 -0.309 0.000 2.008 405 E HA -0.071 4.287 4.350 0.013 0.000 0.191 405 E C 2.644 179.153 176.600 -0.152 0.000 0.986 405 E CA 1.959 58.255 56.400 -0.173 0.000 0.807 405 E CB -1.001 28.620 29.700 -0.131 0.000 0.766 405 E HN 0.807 nan 8.360 nan 0.000 0.450 406 T N -1.427 113.013 114.554 -0.189 0.000 3.160 406 T HA -0.018 4.339 4.350 0.013 0.000 0.257 406 T C 0.558 175.207 174.700 -0.086 0.000 1.147 406 T CA 0.221 62.253 62.100 -0.113 0.000 1.064 406 T CB -0.167 68.648 68.868 -0.087 0.000 0.949 406 T HN 0.101 nan 8.240 nan 0.000 0.526 407 Q N 0.733 120.448 119.800 -0.142 0.000 2.423 407 Q HA -0.134 4.214 4.340 0.013 0.000 0.332 407 Q C -0.915 175.150 176.000 0.108 0.000 1.355 407 Q CA 0.473 56.274 55.803 -0.003 0.000 0.947 407 Q CB -0.713 28.090 28.738 0.107 0.000 1.189 407 Q HN 0.381 nan 8.270 nan 0.000 0.418 408 K N 0.370 120.761 120.400 -0.014 0.000 2.413 408 K HA 0.346 4.674 4.320 0.013 0.000 0.257 408 K C -0.660 176.091 176.600 0.252 0.000 0.946 408 K CA -0.672 55.687 56.287 0.119 0.000 0.823 408 K CB 1.752 34.282 32.500 0.051 0.000 1.109 408 K HN 0.273 nan 8.250 nan 0.000 0.427 409 c N 3.957 122.800 118.600 0.406 0.000 2.322 409 c HA 0.241 4.818 4.570 0.013 0.000 0.343 409 c C -0.098 174.255 174.090 0.438 0.000 1.190 409 c CA -0.358 56.250 56.329 0.466 0.000 1.704 409 c CB -1.142 41.584 42.510 0.359 0.000 2.293 409 c HN 0.655 nan 8.230 nan 0.000 0.523 410 E N 5.888 126.347 120.200 0.432 0.000 2.046 410 E HA 0.426 4.784 4.350 0.013 0.000 0.279 410 E C -0.512 176.427 176.600 0.565 0.000 0.989 410 E CA 0.148 56.810 56.400 0.437 0.000 0.798 410 E CB 0.806 30.726 29.700 0.365 0.000 1.086 410 E HN 0.655 nan 8.360 nan 0.000 0.399 411 I N 4.626 125.543 120.570 0.578 0.000 2.412 411 I HA 0.471 4.648 4.170 0.013 0.000 0.296 411 I C -0.348 176.186 176.117 0.695 0.000 0.987 411 I CA -0.965 60.675 61.300 0.567 0.000 1.180 411 I CB 0.624 38.912 38.000 0.480 0.000 1.340 411 I HN 0.436 nan 8.210 nan 0.000 0.455 412 F N 3.144 123.376 119.950 0.470 0.000 2.643 412 F HA 0.514 5.050 4.527 0.015 0.000 0.314 412 F C 0.050 175.984 175.800 0.224 0.000 1.096 412 F CA -0.996 57.200 58.000 0.327 0.000 0.953 412 F CB 1.061 40.170 39.000 0.182 0.000 1.345 412 F HN 0.432 nan 8.300 nan 0.000 0.468 413 N N 0.324 119.062 118.700 0.064 0.000 2.197 413 N HA 0.161 4.909 4.740 0.013 0.000 0.228 413 N C -1.024 174.554 175.510 0.113 0.000 1.212 413 N CA 0.187 53.158 53.050 -0.132 0.000 0.883 413 N CB 0.614 38.481 38.487 -1.033 0.000 1.107 413 N HN 0.639 nan 8.380 nan 0.000 0.519 414 V N -1.312 118.635 119.914 0.054 0.000 2.715 414 V HA 0.595 4.723 4.120 0.013 0.000 0.310 414 V C 0.091 175.806 176.094 -0.633 0.000 1.054 414 V CA -1.370 60.852 62.300 -0.129 0.000 0.928 414 V CB 1.417 33.205 31.823 -0.058 0.000 1.007 414 V HN 0.214 nan 8.190 nan 0.000 0.437 415 K N 3.098 123.107 120.400 -0.651 0.000 2.401 415 K HA 0.484 4.811 4.320 0.013 0.000 0.278 415 K C -2.608 173.648 176.600 -0.573 0.000 1.018 415 K CA -0.997 54.764 56.287 -0.876 0.000 0.981 415 K CB 0.053 32.402 32.500 -0.253 0.000 0.933 415 K HN 0.574 nan 8.250 nan 0.000 0.477 416 P HA 0.113 nan 4.420 nan 0.000 0.288 416 P C -0.327 176.862 177.300 -0.185 0.000 1.267 416 P CA -0.659 62.211 63.100 -0.382 0.000 0.815 416 P CB 1.538 32.925 31.700 -0.522 0.000 0.989 417 T N -2.290 112.194 114.554 -0.116 0.000 3.043 417 T HA 0.354 4.712 4.350 0.013 0.000 0.272 417 T C 0.490 175.130 174.700 -0.100 0.000 0.990 417 T CA -0.128 61.958 62.100 -0.024 0.000 0.897 417 T CB -1.089 67.799 68.868 0.034 0.000 1.111 417 T HN 0.676 nan 8.240 nan 0.000 0.529 418 c N -0.049 118.362 118.600 -0.316 0.000 3.284 418 c HA 0.827 5.405 4.570 0.013 0.000 0.348 418 c C -1.830 171.737 174.090 -0.871 0.000 1.448 418 c CA -1.612 54.087 56.329 -1.049 0.000 1.223 418 c CB 0.620 42.495 42.510 -1.058 0.000 1.588 418 c HN 0.382 nan 8.230 nan 0.000 0.451 419 L N 1.211 121.590 121.223 -1.408 0.000 2.386 419 L HA 0.679 5.027 4.340 0.013 0.000 0.271 419 L C -0.588 176.021 176.870 -0.436 0.000 0.993 419 L CA -0.662 53.781 54.840 -0.661 0.000 0.819 419 L CB 1.646 43.440 42.059 -0.442 0.000 1.294 419 L HN 0.622 nan 8.230 nan 0.000 0.414 420 I N 2.019 122.434 120.570 -0.259 0.000 2.385 420 I HA 0.184 4.362 4.170 0.013 0.000 0.294 420 I C 0.350 176.407 176.117 -0.099 0.000 0.988 420 I CA -0.291 60.917 61.300 -0.153 0.000 1.265 420 I CB 1.162 39.053 38.000 -0.181 0.000 1.388 420 I HN 0.608 nan 8.210 nan 0.000 0.480 421 N N 5.995 124.679 118.700 -0.027 0.000 2.401 421 N HA 0.079 4.826 4.740 0.013 0.000 0.255 421 N C -1.037 174.467 175.510 -0.009 0.000 1.110 421 N CA 0.117 53.167 53.050 0.000 0.000 0.949 421 N CB 0.355 38.864 38.487 0.037 0.000 1.110 421 N HN 0.546 nan 8.380 nan 0.000 0.490 422 N N 1.549 120.250 118.700 0.002 0.000 2.533 422 N HA 0.002 4.750 4.740 0.013 0.000 0.289 422 N C 0.553 176.126 175.510 0.105 0.000 1.103 422 N CA -0.308 52.769 53.050 0.045 0.000 0.877 422 N CB 1.327 39.824 38.487 0.017 0.000 1.419 422 N HN 0.468 nan 8.380 nan 0.000 0.517 423 S N 1.013 116.759 115.700 0.076 0.000 2.537 423 S HA -0.060 4.417 4.470 0.013 0.000 0.240 423 S C 1.039 175.670 174.600 0.053 0.000 0.981 423 S CA 0.705 58.941 58.200 0.061 0.000 0.948 423 S CB -0.003 63.220 63.200 0.038 0.000 0.759 423 S HN 0.384 nan 8.310 nan 0.000 0.531 424 S N 0.011 115.759 115.700 0.081 0.000 2.556 424 S HA 0.357 4.834 4.470 0.013 0.000 0.216 424 S C -0.510 173.972 174.600 -0.198 0.000 0.970 424 S CA -0.423 57.754 58.200 -0.039 0.000 0.912 424 S CB -0.131 63.035 63.200 -0.057 0.000 0.790 424 S HN 0.574 nan 8.310 nan 0.000 0.504 425 Y N 0.488 120.754 120.300 -0.057 0.000 2.528 425 Y HA 0.635 5.185 4.550 0.000 0.000 0.335 425 Y C -0.093 175.802 175.900 -0.007 0.000 1.093 425 Y CA -1.303 56.765 58.100 -0.052 0.000 1.134 425 Y CB 0.945 39.373 38.460 -0.053 0.000 1.253 425 Y HN -0.045 nan 8.280 nan 0.000 0.478 426 I N 1.993 122.671 120.570 0.180 0.000 2.478 426 I HA 0.507 4.684 4.170 0.013 0.000 0.287 426 I C -0.715 175.486 176.117 0.140 0.000 1.042 426 I CA -0.949 60.449 61.300 0.163 0.000 1.067 426 I CB 1.689 39.815 38.000 0.210 0.000 1.233 426 I HN 0.663 nan 8.210 nan 0.000 0.431 427 A N 4.402 127.196 122.820 -0.044 0.000 2.362 427 A HA 0.692 5.019 4.320 0.013 0.000 0.276 427 A C -0.075 177.499 177.584 -0.017 0.000 1.153 427 A CA 0.010 51.875 52.037 -0.286 0.000 0.813 427 A CB 0.723 19.095 19.000 -1.047 0.000 1.081 427 A HN 0.648 nan 8.150 nan 0.000 0.507 428 T N 0.634 115.315 114.554 0.211 0.000 2.896 428 T HA 0.787 5.145 4.350 0.013 0.000 0.297 428 T C -0.200 174.748 174.700 0.413 0.000 1.108 428 T CA 0.244 62.520 62.100 0.294 0.000 1.004 428 T CB 1.547 70.538 68.868 0.205 0.000 1.159 428 T HN 1.264 nan 8.240 nan 0.000 0.499 429 T N -0.525 114.209 114.554 0.300 0.000 2.865 429 T HA 0.716 5.074 4.350 0.013 0.000 0.294 429 T C 1.421 176.153 174.700 0.053 0.000 1.119 429 T CA -0.116 62.075 62.100 0.151 0.000 1.007 429 T CB 1.147 70.119 68.868 0.174 0.000 1.225 429 T HN 0.619 nan 8.240 nan 0.000 0.515 430 A N 0.480 123.254 122.820 -0.077 0.000 1.940 430 A HA 0.097 4.424 4.320 0.013 0.000 0.219 430 A C 2.141 179.774 177.584 0.082 0.000 1.176 430 A CA 1.351 53.400 52.037 0.020 0.000 0.631 430 A CB -1.123 17.833 19.000 -0.074 0.000 0.814 430 A HN 0.805 nan 8.150 nan 0.000 0.446 431 L N -0.059 121.173 121.223 0.015 0.000 2.478 431 L HA 0.006 4.354 4.340 0.013 0.000 0.223 431 L C 0.845 177.851 176.870 0.226 0.000 1.140 431 L CA -0.151 54.725 54.840 0.059 0.000 0.842 431 L CB -0.252 41.800 42.059 -0.012 0.000 0.953 431 L HN 0.171 nan 8.230 nan 0.000 0.452 432 S N -1.589 114.241 115.700 0.217 0.000 2.614 432 S HA 0.105 4.583 4.470 0.013 0.000 0.265 432 S C 0.133 174.876 174.600 0.238 0.000 1.303 432 S CA -0.570 57.785 58.200 0.257 0.000 1.000 432 S CB 0.556 63.899 63.200 0.238 0.000 0.935 432 S HN 0.180 nan 8.310 nan 0.000 0.551 433 H N 3.495 122.615 119.070 0.084 0.000 2.964 433 H HA 0.047 4.610 4.556 0.012 0.000 0.328 433 H C -1.631 173.755 175.328 0.098 0.000 1.030 433 H CA -1.214 54.878 56.048 0.074 0.000 1.445 433 H CB 0.994 30.708 29.762 -0.080 0.000 1.449 433 H HN 0.326 nan 8.280 nan 0.000 0.581 434 P HA -0.050 nan 4.420 nan 0.000 0.229 434 P C 1.083 178.518 177.300 0.224 0.000 1.160 434 P CA 0.994 64.152 63.100 0.097 0.000 0.777 434 P CB 0.722 32.533 31.700 0.185 0.000 0.814 435 I N -1.502 119.242 120.570 0.289 0.000 3.673 435 I HA 0.131 4.309 4.170 0.013 0.000 0.281 435 I C 0.808 177.053 176.117 0.213 0.000 1.182 435 I CA -0.174 61.265 61.300 0.231 0.000 1.391 435 I CB -0.015 38.071 38.000 0.143 0.000 1.383 435 I HN -0.231 nan 8.210 nan 0.000 0.456 436 E N 2.245 122.609 120.200 0.272 0.000 2.652 436 E HA 0.045 4.402 4.350 0.013 0.000 0.255 436 E C -0.680 175.959 176.600 0.066 0.000 0.952 436 E CA 0.158 56.574 56.400 0.027 0.000 0.947 436 E CB 0.636 30.198 29.700 -0.230 0.000 0.912 436 E HN 0.174 nan 8.360 nan 0.000 0.489 437 V N 1.205 121.147 119.914 0.046 0.000 2.769 437 V HA 0.597 4.724 4.120 0.013 0.000 0.312 437 V C -0.289 175.836 176.094 0.052 0.000 1.061 437 V CA -0.838 61.501 62.300 0.065 0.000 0.931 437 V CB 1.802 33.669 31.823 0.074 0.000 1.010 437 V HN 0.746 nan 8.190 nan 0.000 0.433 438 E N 0.000 120.243 120.200 0.071 0.000 2.725 438 E HA 0.000 4.358 4.350 0.013 0.000 0.291 438 E CA 0.000 56.442 56.400 0.069 0.000 0.976 438 E CB 0.000 29.748 29.700 0.080 0.000 0.812 438 E HN 0.000 nan 8.360 nan 0.000 0.440