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 2z8w_1_B 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 0.000 175.585 175.510 0.126 0.000 1.280 104 N CA 0.000 53.103 53.050 0.088 0.000 0.885 104 N CB 0.000 38.526 38.487 0.064 0.000 1.341 105 Y N 2.502 122.826 120.300 0.040 0.000 2.903 105 Y HA -0.078 4.474 4.550 0.002 0.000 0.338 105 Y C 0.922 176.866 175.900 0.072 0.000 1.265 105 Y CA 1.045 59.179 58.100 0.056 0.000 1.532 105 Y CB 0.397 38.897 38.460 0.066 0.000 1.293 105 Y HN 0.071 nan 8.280 nan 0.000 0.609 106 M N 5.332 124.613 119.600 -0.531 0.000 2.314 106 M HA 0.221 4.702 4.480 0.002 0.000 0.383 106 M C 0.720 176.709 176.300 -0.518 0.000 0.984 106 M CA 0.169 55.250 55.300 -0.366 0.000 0.982 106 M CB 0.047 32.552 32.600 -0.159 0.000 1.745 106 M HN 0.782 nan 8.290 nan 0.000 0.600 107 G N 1.963 110.006 108.800 -1.260 0.000 2.684 107 G HA2 0.228 4.190 3.960 0.002 0.000 0.255 107 G HA3 0.228 4.190 3.960 0.002 0.000 0.255 107 G C -0.427 174.376 174.900 -0.160 0.000 1.219 107 G CA -0.009 44.686 45.100 -0.676 0.000 0.901 107 G HN 0.344 nan 8.290 nan 0.000 0.548 108 N N -0.320 118.380 118.700 0.001 0.000 2.500 108 N HA 0.332 5.073 4.740 0.002 0.000 0.291 108 N C -1.659 173.758 175.510 -0.155 0.000 1.092 108 N CA -1.978 51.002 53.050 -0.117 0.000 0.890 108 N CB 2.468 40.881 38.487 -0.122 0.000 1.466 108 N HN 0.081 nan 8.380 nan 0.000 0.507 109 P HA -0.013 nan 4.420 nan 0.000 0.225 109 P C 0.589 177.662 177.300 -0.379 0.000 1.148 109 P CA 0.871 63.791 63.100 -0.299 0.000 0.779 109 P CB 0.116 31.582 31.700 -0.390 0.000 0.780 110 W N 0.276 121.345 121.300 -0.384 0.000 2.905 110 W HA 0.039 4.699 4.660 0.001 0.000 0.251 110 W C 2.243 178.742 176.519 -0.034 0.000 1.305 110 W CA 0.744 57.971 57.345 -0.198 0.000 1.465 110 W CB -1.217 28.092 29.460 -0.251 0.000 1.122 110 W HN -0.121 nan 8.180 nan 0.000 0.659 111 T N 0.532 115.152 114.554 0.109 0.000 2.624 111 T HA -0.329 4.022 4.350 0.002 0.000 0.268 111 T C 1.492 176.273 174.700 0.135 0.000 1.041 111 T CA 2.079 64.247 62.100 0.113 0.000 1.159 111 T CB -0.323 68.580 68.868 0.059 0.000 0.863 111 T HN 0.089 nan 8.240 nan 0.000 0.434 112 E N 0.083 120.348 120.200 0.107 0.000 2.051 112 E HA -0.132 4.220 4.350 0.002 0.000 0.192 112 E C 1.889 178.577 176.600 0.146 0.000 0.991 112 E CA 1.205 57.663 56.400 0.098 0.000 0.799 112 E CB -0.509 29.229 29.700 0.064 0.000 0.748 112 E HN 0.664 nan 8.360 nan 0.000 0.449 113 Y N -0.390 119.974 120.300 0.108 0.000 2.224 113 Y HA -0.168 4.383 4.550 0.003 0.000 0.289 113 Y C 1.678 177.742 175.900 0.273 0.000 1.146 113 Y CA 1.613 59.823 58.100 0.183 0.000 1.182 113 Y CB 0.119 38.718 38.460 0.232 0.000 0.983 113 Y HN 0.111 nan 8.280 nan 0.000 0.524 114 M N -0.601 119.272 119.600 0.454 0.000 2.495 114 M HA 0.154 4.635 4.480 0.002 0.000 0.237 114 M C 2.228 178.682 176.300 0.257 0.000 1.131 114 M CA 0.753 56.338 55.300 0.475 0.000 1.032 114 M CB -1.227 31.639 32.600 0.443 0.000 1.513 114 M HN 0.416 nan 8.290 nan 0.000 0.488 115 A N 2.118 125.018 122.820 0.135 0.000 1.917 115 A HA -0.238 4.084 4.320 0.002 0.000 0.219 115 A C 2.170 179.766 177.584 0.019 0.000 1.182 115 A CA 2.282 54.364 52.037 0.074 0.000 0.633 115 A CB -0.668 18.359 19.000 0.046 0.000 0.819 115 A HN 0.661 nan 8.150 nan 0.000 0.448 116 K N -1.728 118.599 120.400 -0.122 0.000 2.362 116 K HA -0.104 4.218 4.320 0.002 0.000 0.200 116 K C 0.926 177.325 176.600 -0.335 0.000 1.046 116 K CA 1.550 57.675 56.287 -0.270 0.000 0.952 116 K CB -0.443 31.796 32.500 -0.435 0.000 0.753 116 K HN 0.582 nan 8.250 nan 0.000 0.466 117 Y N 0.723 121.162 120.300 0.231 0.000 2.468 117 Y HA 0.136 4.687 4.550 0.001 0.000 0.268 117 Y C 0.390 176.526 175.900 0.392 0.000 1.177 117 Y CA -0.645 57.667 58.100 0.353 0.000 1.265 117 Y CB 0.358 38.999 38.460 0.301 0.000 1.103 117 Y HN 0.058 nan 8.280 nan 0.000 0.522 118 D N 1.280 121.868 120.400 0.313 0.000 2.713 118 D HA 0.108 4.749 4.640 0.002 0.000 0.229 118 D C 1.209 177.682 176.300 0.288 0.000 1.136 118 D CA 0.229 54.399 54.000 0.283 0.000 1.010 118 D CB -0.403 40.498 40.800 0.167 0.000 1.084 118 D HN 0.353 nan 8.370 nan 0.000 0.495 119 I N 0.438 121.247 120.570 0.397 0.000 2.208 119 I HA -0.267 3.904 4.170 0.002 0.000 0.245 119 I C 2.220 178.462 176.117 0.209 0.000 1.097 119 I CA 0.904 62.339 61.300 0.226 0.000 1.363 119 I CB -0.037 37.959 38.000 -0.007 0.000 1.051 119 I HN 0.277 nan 8.210 nan 0.000 0.413 120 E N 0.479 120.815 120.200 0.226 0.000 2.130 120 E HA -0.240 4.111 4.350 0.002 0.000 0.196 120 E C 2.075 178.756 176.600 0.136 0.000 0.998 120 E CA 1.260 57.764 56.400 0.174 0.000 0.806 120 E CB 0.040 29.844 29.700 0.173 0.000 0.738 120 E HN 0.501 nan 8.360 nan 0.000 0.459 121 E N -0.313 119.967 120.200 0.134 0.000 2.075 121 E HA -0.087 4.264 4.350 0.002 0.000 0.190 121 E C 2.430 179.085 176.600 0.091 0.000 0.969 121 E CA 1.048 57.506 56.400 0.095 0.000 0.815 121 E CB -0.107 29.644 29.700 0.085 0.000 0.776 121 E HN 0.256 nan 8.360 nan 0.000 0.457 122 V N -0.571 119.413 119.914 0.117 0.000 2.407 122 V HA -0.121 4.000 4.120 0.002 0.000 0.245 122 V C 2.288 178.465 176.094 0.139 0.000 1.041 122 V CA 1.871 64.239 62.300 0.113 0.000 1.040 122 V CB -0.727 31.165 31.823 0.114 0.000 0.671 122 V HN 0.132 nan 8.190 nan 0.000 0.455 123 H N 1.203 120.306 119.070 0.055 0.000 2.370 123 H HA 0.330 4.887 4.556 0.002 0.000 0.304 123 H C 1.923 177.275 175.328 0.042 0.000 1.055 123 H CA 1.343 57.414 56.048 0.039 0.000 1.373 123 H CB 0.102 29.875 29.762 0.019 0.000 1.423 123 H HN 0.534 nan 8.280 nan 0.000 0.533 124 G N -0.401 108.406 108.800 0.012 0.000 2.189 124 G HA2 -0.295 3.666 3.960 0.002 0.000 0.267 124 G HA3 -0.295 3.666 3.960 0.002 0.000 0.267 124 G C 0.480 175.366 174.900 -0.025 0.000 0.975 124 G CA 0.916 46.018 45.100 0.003 0.000 0.644 124 G HN 0.745 nan 8.290 nan 0.000 0.537 125 S N -1.456 114.155 115.700 -0.148 0.000 2.685 125 S HA 0.733 5.204 4.470 0.002 0.000 0.282 125 S C 0.733 175.355 174.600 0.038 0.000 1.159 125 S CA 0.632 58.766 58.200 -0.111 0.000 0.833 125 S CB 0.999 64.075 63.200 -0.206 0.000 1.151 125 S HN 1.685 nan 8.310 nan 0.000 0.485 126 G N 0.746 109.550 108.800 0.006 0.000 2.670 126 G HA2 0.290 4.251 3.960 0.002 0.000 0.233 126 G HA3 0.290 4.251 3.960 0.002 0.000 0.233 126 G C 0.370 175.331 174.900 0.101 0.000 1.251 126 G CA 0.227 45.338 45.100 0.018 0.000 0.849 126 G HN 0.643 nan 8.290 nan 0.000 0.588 127 I N -0.175 120.386 120.570 -0.014 0.000 3.534 127 I HA 0.158 4.329 4.170 0.002 0.000 0.251 127 I C 2.679 178.713 176.117 -0.138 0.000 1.136 127 I CA -0.332 60.943 61.300 -0.042 0.000 1.475 127 I CB -0.192 37.727 38.000 -0.135 0.000 1.526 127 I HN 0.528 nan 8.210 nan 0.000 0.454 128 R N 1.019 121.283 120.500 -0.393 0.000 2.083 128 R HA -0.062 4.279 4.340 0.002 0.000 0.237 128 R C -0.049 176.048 176.300 -0.338 0.000 1.137 128 R CA 1.250 56.935 56.100 -0.691 0.000 0.951 128 R CB 0.193 30.023 30.300 -0.785 0.000 0.851 128 R HN 0.130 nan 8.270 nan 0.000 0.434 129 V N 1.506 121.278 119.914 -0.237 0.000 2.482 129 V HA 0.128 4.249 4.120 0.002 0.000 0.295 129 V C -1.227 174.808 176.094 -0.098 0.000 1.026 129 V CA -0.917 61.283 62.300 -0.166 0.000 0.856 129 V CB 1.546 33.276 31.823 -0.156 0.000 1.001 129 V HN 0.113 nan 8.190 nan 0.000 0.424 130 D N 5.423 125.787 120.400 -0.059 0.000 2.454 130 D HA 0.452 5.093 4.640 0.002 0.000 0.225 130 D C -0.364 175.935 176.300 -0.001 0.000 1.081 130 D CA -0.083 53.918 54.000 0.001 0.000 0.864 130 D CB 1.125 41.977 40.800 0.087 0.000 1.040 130 D HN 0.472 nan 8.370 nan 0.000 0.517 131 L N 3.566 124.776 121.223 -0.022 0.000 2.783 131 L HA 0.366 4.707 4.340 0.002 0.000 0.265 131 L C 1.671 178.526 176.870 -0.024 0.000 1.398 131 L CA -0.548 54.284 54.840 -0.013 0.000 0.802 131 L CB 1.515 43.573 42.059 -0.002 0.000 1.126 131 L HN 0.485 nan 8.230 nan 0.000 0.529 132 G N -0.307 108.460 108.800 -0.055 0.000 2.448 132 G HA2 -0.038 3.923 3.960 0.002 0.000 0.218 132 G HA3 -0.038 3.923 3.960 0.002 0.000 0.218 132 G C 0.529 175.392 174.900 -0.062 0.000 1.135 132 G CA 0.349 45.394 45.100 -0.092 0.000 0.784 132 G HN 0.390 nan 8.290 nan 0.000 0.543 133 E N 0.085 120.260 120.200 -0.042 0.000 2.263 133 E HA 0.371 4.722 4.350 0.002 0.000 0.264 133 E C -1.183 175.418 176.600 0.001 0.000 0.923 133 E CA -0.754 55.631 56.400 -0.025 0.000 0.802 133 E CB 1.585 31.258 29.700 -0.045 0.000 1.228 133 E HN 0.085 nan 8.360 nan 0.000 0.417 134 D N 0.198 120.608 120.400 0.017 0.000 2.299 134 D HA 0.629 5.270 4.640 0.002 0.000 0.243 134 D C -1.062 175.272 176.300 0.058 0.000 0.982 134 D CA -0.536 53.495 54.000 0.052 0.000 0.924 134 D CB 2.039 42.862 40.800 0.038 0.000 1.238 134 D HN 0.422 nan 8.370 nan 0.000 0.484 135 A N 0.860 123.755 122.820 0.125 0.000 2.517 135 A HA 0.311 4.632 4.320 0.002 0.000 0.297 135 A C -0.587 177.105 177.584 0.180 0.000 1.050 135 A CA -0.726 51.394 52.037 0.139 0.000 0.694 135 A CB 1.912 21.008 19.000 0.159 0.000 1.277 135 A HN 0.463 nan 8.150 nan 0.000 0.400 136 E N 1.192 121.460 120.200 0.113 0.000 2.338 136 E HA 0.461 4.812 4.350 0.002 0.000 0.272 136 E C -1.202 175.475 176.600 0.128 0.000 1.029 136 E CA 0.043 56.500 56.400 0.095 0.000 0.872 136 E CB 0.952 30.679 29.700 0.045 0.000 1.015 136 E HN 0.407 nan 8.360 nan 0.000 0.417 137 V N 3.133 123.140 119.914 0.156 0.000 2.525 137 V HA 0.312 4.433 4.120 0.002 0.000 0.299 137 V C 0.296 176.453 176.094 0.106 0.000 1.034 137 V CA -0.130 62.230 62.300 0.100 0.000 0.863 137 V CB 1.160 32.983 31.823 0.000 0.000 0.999 137 V HN 0.896 nan 8.190 nan 0.000 0.423 138 A N 3.798 126.653 122.820 0.059 0.000 2.715 138 A HA 0.002 4.323 4.320 0.002 0.000 0.301 138 A C 1.799 179.413 177.584 0.050 0.000 1.515 138 A CA 1.752 53.820 52.037 0.051 0.000 0.816 138 A CB -1.436 17.594 19.000 0.051 0.000 1.004 138 A HN 2.684 nan 8.150 nan 0.000 0.483 139 G N -3.829 104.994 108.800 0.039 0.000 2.238 139 G HA2 0.042 4.003 3.960 0.002 0.000 0.217 139 G HA3 0.042 4.003 3.960 0.002 0.000 0.217 139 G C 0.282 175.173 174.900 -0.015 0.000 0.996 139 G CA 0.493 45.601 45.100 0.013 0.000 0.632 139 G HN 1.838 nan 8.290 nan 0.000 0.503 140 T N 0.774 115.318 114.554 -0.016 0.000 2.829 140 T HA 0.611 4.962 4.350 0.002 0.000 0.280 140 T C -0.347 174.205 174.700 -0.246 0.000 0.999 140 T CA -0.370 61.633 62.100 -0.162 0.000 0.983 140 T CB 2.283 71.003 68.868 -0.247 0.000 0.968 140 T HN 0.327 nan 8.240 nan 0.000 0.446 141 Q N 1.853 121.483 119.800 -0.283 0.000 2.288 141 Q HA 0.433 4.774 4.340 0.002 0.000 0.258 141 Q C -1.680 174.122 176.000 -0.329 0.000 0.957 141 Q CA 0.015 55.711 55.803 -0.178 0.000 0.919 141 Q CB 0.330 29.008 28.738 -0.100 0.000 1.185 141 Q HN 0.635 nan 8.270 nan 0.000 0.408 142 Y N 1.364 121.710 120.300 0.076 0.000 2.536 142 Y HA 0.519 5.070 4.550 0.002 0.000 0.347 142 Y C -0.001 175.986 175.900 0.145 0.000 1.000 142 Y CA -1.116 57.050 58.100 0.109 0.000 1.051 142 Y CB 1.635 40.154 38.460 0.098 0.000 1.259 142 Y HN 0.442 nan 8.280 nan 0.000 0.468 143 R N 2.628 123.302 120.500 0.290 0.000 2.500 143 R HA 0.764 5.105 4.340 0.002 0.000 0.275 143 R C -1.182 175.196 176.300 0.130 0.000 1.051 143 R CA -0.798 55.403 56.100 0.169 0.000 1.088 143 R CB 0.881 31.256 30.300 0.124 0.000 1.063 143 R HN 0.710 nan 8.270 nan 0.000 0.511 144 L N -1.866 119.358 121.223 0.003 0.000 2.582 144 L HA 0.614 4.955 4.340 0.002 0.000 0.257 144 L C -2.947 173.866 176.870 -0.095 0.000 0.974 144 L CA -2.836 51.931 54.840 -0.123 0.000 0.851 144 L CB 2.298 44.098 42.059 -0.431 0.000 1.424 144 L HN 0.308 nan 8.230 nan 0.000 0.412 145 P HA 0.119 nan 4.420 nan 0.000 0.266 145 P C -0.049 177.205 177.300 -0.077 0.000 1.193 145 P CA 0.169 63.261 63.100 -0.013 0.000 0.770 145 P CB 0.825 32.566 31.700 0.067 0.000 0.836 146 S N -0.357 115.302 115.700 -0.068 0.000 2.874 146 S HA 0.237 4.708 4.470 0.002 0.000 0.257 146 S C 0.717 175.230 174.600 -0.144 0.000 0.975 146 S CA -0.317 57.824 58.200 -0.099 0.000 1.326 146 S CB -0.633 62.513 63.200 -0.090 0.000 1.215 146 S HN 0.550 nan 8.310 nan 0.000 0.679 147 G N 1.556 110.250 108.800 -0.177 0.000 2.432 147 G HA2 0.349 4.310 3.960 0.002 0.000 0.239 147 G HA3 0.349 4.310 3.960 0.002 0.000 0.239 147 G C 0.328 175.090 174.900 -0.230 0.000 1.291 147 G CA -0.473 44.346 45.100 -0.467 0.000 0.863 147 G HN 0.376 nan 8.290 nan 0.000 0.560 148 K N 0.096 120.357 120.400 -0.231 0.000 2.400 148 K HA 0.098 4.419 4.320 0.002 0.000 0.194 148 K C 0.313 176.992 176.600 0.132 0.000 1.033 148 K CA 0.070 56.355 56.287 -0.004 0.000 1.021 148 K CB 0.229 32.734 32.500 0.009 0.000 0.808 148 K HN 0.394 nan 8.250 nan 0.000 0.505 149 c N 1.955 120.752 118.600 0.328 0.000 2.454 149 c HA 0.417 4.988 4.570 0.002 0.000 0.336 149 c C -2.366 171.730 174.090 0.010 0.000 1.189 149 c CA -1.954 54.501 56.329 0.210 0.000 1.877 149 c CB 1.459 44.097 42.510 0.214 0.000 2.348 149 c HN 0.212 nan 8.230 nan 0.000 0.508 150 P HA 0.195 nan 4.420 nan 0.000 0.275 150 P C -1.033 175.957 177.300 -0.516 0.000 1.227 150 P CA 0.151 62.914 63.100 -0.563 0.000 0.781 150 P CB 0.563 31.564 31.700 -1.164 0.000 0.906 151 V N 4.665 124.380 119.914 -0.332 0.000 2.320 151 V HA 0.219 4.340 4.120 0.002 0.000 0.265 151 V C 0.332 176.299 176.094 -0.212 0.000 1.048 151 V CA -0.377 61.810 62.300 -0.188 0.000 0.865 151 V CB -0.876 30.948 31.823 0.001 0.000 1.043 151 V HN 0.352 nan 8.190 nan 0.000 0.474 152 F N 3.168 123.093 119.950 -0.041 0.000 2.456 152 F HA 0.530 5.059 4.527 0.003 0.000 0.358 152 F C 1.519 177.246 175.800 -0.121 0.000 1.095 152 F CA 1.176 59.156 58.000 -0.034 0.000 1.216 152 F CB 1.111 40.130 39.000 0.032 0.000 1.125 152 F HN 0.728 nan 8.300 nan 0.000 0.549 153 G N 2.285 111.140 108.800 0.091 0.000 2.179 153 G HA2 -0.323 3.638 3.960 0.002 0.000 0.260 153 G HA3 -0.323 3.638 3.960 0.002 0.000 0.260 153 G C 0.164 175.037 174.900 -0.045 0.000 0.977 153 G CA 0.063 45.152 45.100 -0.018 0.000 0.641 153 G HN 0.650 nan 8.290 nan 0.000 0.533 154 K N 0.468 120.817 120.400 -0.085 0.000 2.205 154 K HA 0.618 4.939 4.320 0.002 0.000 0.279 154 K C 0.720 177.244 176.600 -0.125 0.000 1.027 154 K CA 0.198 56.370 56.287 -0.191 0.000 0.932 154 K CB 0.731 33.113 32.500 -0.195 0.000 1.032 154 K HN 0.517 nan 8.250 nan 0.000 0.466 155 G N 2.621 111.185 108.800 -0.394 0.000 2.870 155 G HA2 0.506 4.467 3.960 0.002 0.000 0.299 155 G HA3 0.506 4.467 3.960 0.002 0.000 0.299 155 G C -1.528 172.735 174.900 -1.062 0.000 1.324 155 G CA -0.733 43.690 45.100 -1.129 0.000 0.808 155 G HN 0.454 nan 8.290 nan 0.000 0.535 156 I N 1.155 120.637 120.570 -1.814 0.000 2.436 156 I HA 0.391 4.562 4.170 0.002 0.000 0.289 156 I C -0.559 175.270 176.117 -0.480 0.000 1.010 156 I CA -0.855 59.892 61.300 -0.922 0.000 1.098 156 I CB 1.511 38.917 38.000 -0.989 0.000 1.266 156 I HN 0.214 nan 8.210 nan 0.000 0.434 157 I N 6.537 127.057 120.570 -0.083 0.000 2.342 157 I HA 0.332 4.503 4.170 0.002 0.000 0.291 157 I C 0.380 176.485 176.117 -0.021 0.000 1.010 157 I CA -0.415 60.901 61.300 0.026 0.000 1.308 157 I CB 1.181 39.204 38.000 0.038 0.000 1.400 157 I HN 0.345 nan 8.210 nan 0.000 0.488 158 I N 6.168 126.714 120.570 -0.041 0.000 2.312 158 I HA 0.132 4.303 4.170 0.002 0.000 0.291 158 I C 0.656 176.802 176.117 0.048 0.000 1.031 158 I CA -0.623 60.666 61.300 -0.019 0.000 1.293 158 I CB 0.624 38.565 38.000 -0.098 0.000 1.403 158 I HN 0.422 nan 8.210 nan 0.000 0.484 159 E N 5.250 125.498 120.200 0.080 0.000 2.360 159 E HA 0.025 4.377 4.350 0.002 0.000 0.269 159 E C -0.008 176.634 176.600 0.069 0.000 1.022 159 E CA -0.250 56.181 56.400 0.051 0.000 0.887 159 E CB 0.385 30.098 29.700 0.021 0.000 0.990 159 E HN 0.498 nan 8.360 nan 0.000 0.426 160 N N 0.877 119.605 118.700 0.045 0.000 2.650 160 N HA -0.214 4.527 4.740 0.002 0.000 0.272 160 N C -1.539 174.018 175.510 0.078 0.000 1.058 160 N CA 0.970 54.051 53.050 0.051 0.000 0.765 160 N CB -0.300 38.212 38.487 0.043 0.000 0.902 160 N HN 0.351 nan 8.380 nan 0.000 0.551 161 S N -0.326 115.417 115.700 0.071 0.000 2.547 161 S HA 0.461 4.932 4.470 0.002 0.000 0.270 161 S C 0.236 174.872 174.600 0.059 0.000 1.150 161 S CA -0.834 57.414 58.200 0.081 0.000 0.850 161 S CB 1.057 64.325 63.200 0.113 0.000 1.118 161 S HN 0.365 nan 8.310 nan 0.000 0.461 162 N N 0.907 119.641 118.700 0.058 0.000 2.405 162 N HA 0.095 4.836 4.740 0.002 0.000 0.175 162 N C 0.424 175.969 175.510 0.058 0.000 1.051 162 N CA 0.414 53.493 53.050 0.049 0.000 0.899 162 N CB 0.203 38.714 38.487 0.040 0.000 1.000 162 N HN 0.550 nan 8.380 nan 0.000 0.451 163 T N 0.707 115.303 114.554 0.070 0.000 2.919 163 T HA 0.186 4.537 4.350 0.002 0.000 0.302 163 T C 0.537 175.276 174.700 0.065 0.000 1.031 163 T CA -0.251 61.893 62.100 0.074 0.000 1.127 163 T CB 0.450 69.372 68.868 0.090 0.000 0.952 163 T HN 0.292 nan 8.240 nan 0.000 0.540 164 T N 2.193 116.786 114.554 0.065 0.000 2.862 164 T HA 0.362 4.713 4.350 0.002 0.000 0.276 164 T C 1.223 175.927 174.700 0.007 0.000 0.974 164 T CA -0.612 61.542 62.100 0.091 0.000 0.966 164 T CB 0.578 69.526 68.868 0.133 0.000 1.072 164 T HN 0.629 nan 8.240 nan 0.000 0.538 165 F N -0.144 119.680 119.950 -0.210 0.000 2.615 165 F HA 0.315 4.843 4.527 0.002 0.000 0.297 165 F C 1.373 176.993 175.800 -0.302 0.000 1.124 165 F CA 0.179 57.928 58.000 -0.419 0.000 1.451 165 F CB -0.531 38.049 39.000 -0.699 0.000 1.103 165 F HN 0.324 nan 8.300 nan 0.000 0.569 166 L N 0.683 121.342 121.223 -0.940 0.000 2.591 166 L HA 0.135 4.476 4.340 0.002 0.000 0.228 166 L C 0.523 177.116 176.870 -0.462 0.000 1.133 166 L CA -0.078 54.223 54.840 -0.899 0.000 0.880 166 L CB -0.884 40.364 42.059 -1.352 0.000 1.033 166 L HN 0.010 nan 8.230 nan 0.000 0.450 167 T N 2.025 116.407 114.554 -0.287 0.000 2.888 167 T HA 0.117 4.468 4.350 0.002 0.000 0.301 167 T C -2.197 172.414 174.700 -0.149 0.000 1.001 167 T CA -0.860 61.128 62.100 -0.187 0.000 1.147 167 T CB 0.560 69.412 68.868 -0.028 0.000 0.931 167 T HN -0.099 nan 8.240 nan 0.000 0.541 168 P HA 0.003 nan 4.420 nan 0.000 0.266 168 P C 0.062 177.344 177.300 -0.029 0.000 1.186 168 P CA -0.344 62.683 63.100 -0.123 0.000 0.767 168 P CB 0.167 31.770 31.700 -0.161 0.000 0.820 169 V N 0.019 119.914 119.914 -0.032 0.000 2.999 169 V HA 0.343 4.464 4.120 0.002 0.000 0.307 169 V C 0.557 176.649 176.094 -0.004 0.000 1.084 169 V CA -0.936 61.375 62.300 0.019 0.000 1.155 169 V CB -1.007 30.793 31.823 -0.040 0.000 0.975 169 V HN 0.854 nan 8.190 nan 0.000 0.490 170 A N 3.708 126.557 122.820 0.048 0.000 2.474 170 A HA 0.050 4.371 4.320 0.002 0.000 0.258 170 A C 1.081 178.664 177.584 -0.002 0.000 1.360 170 A CA 0.939 52.991 52.037 0.025 0.000 1.371 170 A CB -1.390 17.610 19.000 0.001 0.000 0.945 170 A HN 2.511 nan 8.150 nan 0.000 0.423 171 T N 0.534 115.096 114.554 0.013 0.000 2.819 171 T HA 0.380 4.731 4.350 0.002 0.000 0.320 171 T C 1.398 176.096 174.700 -0.004 0.000 1.044 171 T CA 0.811 62.918 62.100 0.012 0.000 1.135 171 T CB 0.512 69.387 68.868 0.012 0.000 1.089 171 T HN 2.588 nan 8.240 nan 0.000 0.502 172 G N 1.659 110.462 108.800 0.005 0.000 4.142 172 G HA2 0.017 3.978 3.960 0.002 0.000 0.131 172 G HA3 0.017 3.978 3.960 0.002 0.000 0.131 172 G C -0.028 174.878 174.900 0.009 0.000 2.153 172 G CA 0.110 45.209 45.100 -0.002 0.000 0.993 172 G HN 1.019 nan 8.290 nan 0.000 0.294 173 N N 0.883 119.595 118.700 0.020 0.000 2.700 173 N HA 0.244 4.985 4.740 0.002 0.000 0.242 173 N C 0.272 175.827 175.510 0.074 0.000 1.541 173 N CA 0.645 53.716 53.050 0.034 0.000 0.764 173 N CB 0.508 39.008 38.487 0.021 0.000 1.319 173 N HN 0.731 nan 8.380 nan 0.000 0.518 174 Q N 0.452 120.317 119.800 0.109 0.000 1.457 174 Q HA 0.013 4.354 4.340 0.002 0.000 0.148 174 Q C -0.898 175.236 176.000 0.224 0.000 0.425 174 Q CA 0.097 56.054 55.803 0.257 0.000 0.757 174 Q CB 0.519 29.476 28.738 0.366 0.000 0.753 174 Q HN 0.247 nan 8.270 nan 0.000 0.143 175 Y N 1.889 122.189 120.300 0.001 0.000 2.635 175 Y HA 0.472 5.023 4.550 0.002 0.000 0.373 175 Y C 0.357 176.263 175.900 0.010 0.000 1.000 175 Y CA -0.505 57.598 58.100 0.005 0.000 1.219 175 Y CB 0.669 39.131 38.460 0.004 0.000 1.294 175 Y HN 0.399 nan 8.280 nan 0.000 0.612 176 L N -0.605 120.655 121.223 0.062 0.000 5.136 176 L HA -0.369 3.972 4.340 0.002 0.000 0.053 176 L C 0.180 177.081 176.870 0.051 0.000 3.515 176 L CA 1.293 56.155 54.840 0.036 0.000 1.179 176 L CB -0.934 41.138 42.059 0.023 0.000 3.204 176 L HN 0.463 nan 8.230 nan 0.000 1.035 177 K N -0.278 120.161 120.400 0.065 0.000 2.318 177 K HA 0.421 4.743 4.320 0.002 0.000 0.249 177 K C 0.386 177.038 176.600 0.087 0.000 0.942 177 K CA 0.237 56.562 56.287 0.064 0.000 0.808 177 K CB 1.577 34.109 32.500 0.054 0.000 1.189 177 K HN 0.487 nan 8.250 nan 0.000 0.428 178 D N 1.372 121.824 120.400 0.087 0.000 2.778 178 D HA -0.263 4.378 4.640 0.002 0.000 0.192 178 D C 0.351 176.750 176.300 0.165 0.000 1.100 178 D CA 2.597 56.669 54.000 0.119 0.000 1.025 178 D CB -0.727 40.158 40.800 0.142 0.000 1.093 178 D HN 1.129 nan 8.370 nan 0.000 0.400 179 G N -2.101 106.785 108.800 0.144 0.000 2.953 179 G HA2 0.215 4.176 3.960 0.002 0.000 0.421 179 G HA3 0.215 4.176 3.960 0.002 0.000 0.421 179 G C 0.559 175.583 174.900 0.207 0.000 1.531 179 G CA 0.075 45.264 45.100 0.148 0.000 0.971 179 G HN 1.030 nan 8.290 nan 0.000 0.558 180 G N -1.772 107.126 108.800 0.164 0.000 3.414 180 G HA2 0.621 4.582 3.960 0.002 0.000 0.189 180 G HA3 0.621 4.582 3.960 0.002 0.000 0.189 180 G C 0.280 175.433 174.900 0.423 0.000 1.329 180 G CA 0.455 45.660 45.100 0.176 0.000 0.851 180 G HN 0.649 nan 8.290 nan 0.000 0.671 181 F N 1.142 121.060 119.950 -0.053 0.000 2.728 181 F HA 0.589 5.117 4.527 0.002 0.000 0.314 181 F C 1.376 177.172 175.800 -0.007 0.000 1.094 181 F CA -0.753 57.230 58.000 -0.029 0.000 1.217 181 F CB 0.133 39.118 39.000 -0.025 0.000 1.056 181 F HN 0.348 nan 8.300 nan 0.000 0.577 182 A N -0.064 122.824 122.820 0.112 0.000 2.304 182 A HA 0.405 4.726 4.320 0.002 0.000 0.271 182 A C -0.371 177.235 177.584 0.036 0.000 1.091 182 A CA -0.356 51.713 52.037 0.053 0.000 0.812 182 A CB -0.074 18.893 19.000 -0.056 0.000 1.056 182 A HN 0.032 nan 8.150 nan 0.000 0.489 183 F N 1.997 121.898 119.950 -0.082 0.000 2.629 183 F HA 0.182 4.710 4.527 0.002 0.000 0.369 183 F C -1.290 174.415 175.800 -0.158 0.000 1.125 183 F CA -0.451 57.461 58.000 -0.147 0.000 1.330 183 F CB 0.423 39.331 39.000 -0.154 0.000 1.071 183 F HN 0.360 nan 8.300 nan 0.000 0.595 184 P HA 0.200 nan 4.420 nan 0.000 0.276 184 P C -2.690 174.607 177.300 -0.005 0.000 1.252 184 P CA -1.737 61.309 63.100 -0.090 0.000 0.802 184 P CB 0.088 31.690 31.700 -0.164 0.000 1.035 185 P HA 0.041 nan 4.420 nan 0.000 0.264 185 P C 0.042 177.355 177.300 0.022 0.000 1.183 185 P CA 0.771 63.879 63.100 0.014 0.000 0.763 185 P CB -0.038 31.682 31.700 0.033 0.000 0.807 186 T N -0.610 113.958 114.554 0.023 0.000 2.905 186 T HA 0.703 5.054 4.350 0.002 0.000 0.283 186 T C -0.755 173.955 174.700 0.017 0.000 1.031 186 T CA -0.787 61.327 62.100 0.023 0.000 1.002 186 T CB 1.637 70.522 68.868 0.027 0.000 1.200 186 T HN 0.185 nan 8.240 nan 0.000 0.560 187 E N 1.858 122.069 120.200 0.019 0.000 2.283 187 E HA 0.502 4.854 4.350 0.002 0.000 0.258 187 E C -2.434 174.180 176.600 0.025 0.000 0.893 187 E CA -1.486 54.926 56.400 0.019 0.000 0.798 187 E CB 0.763 30.473 29.700 0.018 0.000 1.242 187 E HN 0.657 nan 8.360 nan 0.000 0.414 188 P HA 0.145 nan 4.420 nan 0.000 0.270 188 P C -0.880 176.428 177.300 0.013 0.000 1.223 188 P CA -0.629 62.489 63.100 0.030 0.000 0.785 188 P CB 0.516 32.250 31.700 0.057 0.000 0.923 189 L N 1.798 123.023 121.223 0.002 0.000 2.276 189 L HA 0.218 4.559 4.340 0.002 0.000 0.286 189 L C 0.739 177.579 176.870 -0.050 0.000 1.061 189 L CA 0.279 55.109 54.840 -0.018 0.000 0.807 189 L CB 0.612 42.664 42.059 -0.013 0.000 1.177 189 L HN 0.267 nan 8.230 nan 0.000 0.429 190 M N 2.554 122.113 119.600 -0.068 0.000 2.279 190 M HA 0.290 4.771 4.480 0.002 0.000 0.306 190 M C 0.094 176.378 176.300 -0.027 0.000 0.965 190 M CA 0.166 55.422 55.300 -0.074 0.000 1.038 190 M CB 0.021 32.543 32.600 -0.129 0.000 1.636 190 M HN 0.663 nan 8.290 nan 0.000 0.574 191 S N 1.828 117.484 115.700 -0.074 0.000 2.562 191 S HA 0.583 5.054 4.470 0.002 0.000 0.274 191 S C -2.786 171.754 174.600 -0.101 0.000 1.160 191 S CA -0.819 57.327 58.200 -0.090 0.000 0.933 191 S CB 1.947 65.101 63.200 -0.077 0.000 1.100 191 S HN -0.027 nan 8.310 nan 0.000 0.468 192 P HA 0.313 nan 4.420 nan 0.000 0.272 192 P C -0.910 176.243 177.300 -0.246 0.000 1.240 192 P CA -0.462 62.442 63.100 -0.328 0.000 0.791 192 P CB 0.475 31.837 31.700 -0.563 0.000 0.978 193 M N 0.930 120.367 119.600 -0.272 0.000 2.378 193 M HA 0.266 4.747 4.480 0.002 0.000 0.289 193 M C -0.085 176.094 176.300 -0.201 0.000 1.136 193 M CA -0.463 54.701 55.300 -0.227 0.000 0.917 193 M CB 2.330 34.747 32.600 -0.305 0.000 1.669 193 M HN 0.463 nan 8.290 nan 0.000 0.461 194 T N 1.018 115.487 114.554 -0.140 0.000 2.828 194 T HA 0.201 4.552 4.350 0.002 0.000 0.290 194 T C 1.144 175.835 174.700 -0.015 0.000 1.019 194 T CA -0.888 61.161 62.100 -0.084 0.000 1.031 194 T CB 0.815 69.648 68.868 -0.060 0.000 1.001 194 T HN 0.789 nan 8.240 nan 0.000 0.531 195 L N 0.361 121.624 121.223 0.067 0.000 2.012 195 L HA -0.116 4.225 4.340 0.002 0.000 0.210 195 L C 1.893 178.807 176.870 0.074 0.000 1.073 195 L CA 2.289 57.199 54.840 0.117 0.000 0.748 195 L CB -1.020 41.149 42.059 0.183 0.000 0.891 195 L HN 0.744 nan 8.230 nan 0.000 0.431 196 D N -0.328 120.105 120.400 0.055 0.000 2.219 196 D HA -0.160 4.481 4.640 0.002 0.000 0.205 196 D C 2.096 178.434 176.300 0.063 0.000 0.970 196 D CA 0.810 54.843 54.000 0.055 0.000 0.851 196 D CB 0.103 40.921 40.800 0.029 0.000 0.943 196 D HN 0.478 nan 8.370 nan 0.000 0.488 197 E N -0.054 120.162 120.200 0.027 0.000 2.047 197 E HA -0.099 4.253 4.350 0.002 0.000 0.191 197 E C 2.181 178.824 176.600 0.071 0.000 0.987 197 E CA 0.669 57.086 56.400 0.028 0.000 0.799 197 E CB -0.002 29.674 29.700 -0.040 0.000 0.752 197 E HN 0.234 nan 8.360 nan 0.000 0.449 198 M N 0.215 119.829 119.600 0.023 0.000 2.065 198 M HA -0.184 4.297 4.480 0.002 0.000 0.259 198 M C 2.283 178.739 176.300 0.260 0.000 1.069 198 M CA 1.517 56.862 55.300 0.075 0.000 1.110 198 M CB -0.247 32.364 32.600 0.018 0.000 1.328 198 M HN 0.002 nan 8.290 nan 0.000 0.405 199 R N -1.210 119.404 120.500 0.190 0.000 2.159 199 R HA -0.203 4.138 4.340 0.002 0.000 0.237 199 R C 1.983 178.394 176.300 0.186 0.000 1.131 199 R CA 1.557 57.766 56.100 0.182 0.000 0.982 199 R CB -0.649 29.724 30.300 0.120 0.000 0.868 199 R HN 0.501 nan 8.270 nan 0.000 0.453 200 H N -0.329 118.796 119.070 0.093 0.000 2.384 200 H HA -0.049 4.508 4.556 0.002 0.000 0.300 200 H C 1.703 177.059 175.328 0.046 0.000 1.057 200 H CA 1.256 57.338 56.048 0.057 0.000 1.370 200 H CB -0.115 29.670 29.762 0.039 0.000 1.417 200 H HN 0.125 nan 8.280 nan 0.000 0.527 201 F N 0.098 120.020 119.950 -0.047 0.000 2.095 201 F HA -0.223 4.305 4.527 0.002 0.000 0.298 201 F C 0.878 176.473 175.800 -0.343 0.000 1.104 201 F CA 1.294 59.146 58.000 -0.247 0.000 1.232 201 F CB -0.255 38.516 39.000 -0.381 0.000 0.987 201 F HN 0.162 nan 8.300 nan 0.000 0.475 202 Y N 1.548 121.951 120.300 0.173 0.000 2.537 202 Y HA 0.118 4.670 4.550 0.002 0.000 0.303 202 Y C 1.919 177.810 175.900 -0.016 0.000 1.176 202 Y CA -0.097 58.048 58.100 0.075 0.000 1.273 202 Y CB -1.040 37.520 38.460 0.167 0.000 1.110 202 Y HN 0.171 nan 8.280 nan 0.000 0.518 203 K N -0.841 119.558 120.400 -0.001 0.000 2.152 203 K HA -0.170 4.151 4.320 0.002 0.000 0.206 203 K C 0.166 176.748 176.600 -0.029 0.000 1.048 203 K CA 1.937 58.200 56.287 -0.041 0.000 0.933 203 K CB -0.122 32.275 32.500 -0.172 0.000 0.721 203 K HN 0.113 nan 8.250 nan 0.000 0.447 204 D N 1.013 121.383 120.400 -0.050 0.000 2.323 204 D HA -0.001 4.640 4.640 0.002 0.000 0.239 204 D C -0.425 175.889 176.300 0.022 0.000 1.129 204 D CA 0.354 54.336 54.000 -0.030 0.000 0.865 204 D CB -0.149 40.612 40.800 -0.064 0.000 0.913 204 D HN 0.197 nan 8.370 nan 0.000 0.517 205 N N 1.556 120.296 118.700 0.067 0.000 2.623 205 N HA -0.024 4.717 4.740 0.002 0.000 0.256 205 N C 1.276 176.842 175.510 0.093 0.000 1.045 205 N CA -0.285 52.826 53.050 0.102 0.000 0.863 205 N CB 1.110 39.697 38.487 0.166 0.000 1.182 205 N HN -0.186 nan 8.380 nan 0.000 0.523 206 K N 3.431 123.879 120.400 0.081 0.000 2.113 206 K HA -0.233 4.088 4.320 0.002 0.000 0.208 206 K C 1.148 177.803 176.600 0.092 0.000 1.047 206 K CA 1.359 57.689 56.287 0.071 0.000 0.928 206 K CB -0.696 31.842 32.500 0.063 0.000 0.716 206 K HN 0.612 nan 8.250 nan 0.000 0.446 207 Y N 1.815 122.117 120.300 0.004 0.000 2.153 207 Y HA -0.096 4.455 4.550 0.002 0.000 0.289 207 Y C 2.231 178.122 175.900 -0.015 0.000 1.127 207 Y CA 1.486 59.582 58.100 -0.007 0.000 1.131 207 Y CB -0.207 38.246 38.460 -0.012 0.000 0.995 207 Y HN -0.127 nan 8.280 nan 0.000 0.505 208 V N 2.411 122.267 119.914 -0.096 0.000 2.548 208 V HA -0.242 3.879 4.120 0.002 0.000 0.249 208 V C 2.258 178.254 176.094 -0.164 0.000 1.055 208 V CA 2.117 64.272 62.300 -0.242 0.000 1.065 208 V CB -0.733 30.984 31.823 -0.177 0.000 0.681 208 V HN 0.529 nan 8.190 nan 0.000 0.462 209 K N 0.245 120.621 120.400 -0.039 0.000 2.365 209 K HA -0.085 4.236 4.320 0.002 0.000 0.199 209 K C 1.186 177.768 176.600 -0.029 0.000 1.045 209 K CA 1.842 58.138 56.287 0.015 0.000 0.962 209 K CB -0.340 32.191 32.500 0.052 0.000 0.759 209 K HN 0.521 nan 8.250 nan 0.000 0.469 210 N N 0.376 119.024 118.700 -0.087 0.000 2.236 210 N HA 0.188 4.929 4.740 0.002 0.000 0.196 210 N C -0.336 175.097 175.510 -0.129 0.000 1.114 210 N CA -0.444 52.555 53.050 -0.084 0.000 0.859 210 N CB 0.349 38.797 38.487 -0.065 0.000 0.982 210 N HN 0.020 nan 8.380 nan 0.000 0.493 211 L N 1.656 122.757 121.223 -0.204 0.000 2.482 211 L HA 0.009 4.350 4.340 0.002 0.000 0.273 211 L C 0.450 177.259 176.870 -0.102 0.000 1.228 211 L CA -0.218 54.496 54.840 -0.210 0.000 0.827 211 L CB 0.171 42.061 42.059 -0.282 0.000 1.099 211 L HN 0.300 nan 8.230 nan 0.000 0.494 212 D N -0.493 119.873 120.400 -0.058 0.000 2.378 212 D HA -0.052 4.589 4.640 0.002 0.000 0.238 212 D C 0.985 177.273 176.300 -0.019 0.000 1.180 212 D CA -0.257 53.747 54.000 0.007 0.000 0.895 212 D CB 0.533 41.388 40.800 0.091 0.000 1.192 212 D HN 0.678 nan 8.370 nan 0.000 0.438 213 E N 0.989 121.148 120.200 -0.068 0.000 2.130 213 E HA -0.254 4.097 4.350 0.002 0.000 0.196 213 E C 1.841 178.170 176.600 -0.453 0.000 0.998 213 E CA 1.010 57.244 56.400 -0.277 0.000 0.806 213 E CB -0.424 29.038 29.700 -0.396 0.000 0.738 213 E HN 0.552 nan 8.360 nan 0.000 0.459 214 L N 0.891 121.951 121.223 -0.273 0.000 2.072 214 L HA -0.073 4.269 4.340 0.002 0.000 0.205 214 L C 2.487 179.267 176.870 -0.151 0.000 1.079 214 L CA 1.541 56.202 54.840 -0.297 0.000 0.752 214 L CB -0.565 41.283 42.059 -0.353 0.000 0.906 214 L HN 0.215 nan 8.230 nan 0.000 0.436 215 T N 0.330 114.896 114.554 0.019 0.000 2.857 215 T HA -0.125 4.226 4.350 0.002 0.000 0.266 215 T C 1.844 176.510 174.700 -0.057 0.000 1.048 215 T CA 0.748 62.862 62.100 0.023 0.000 1.139 215 T CB -0.155 68.775 68.868 0.103 0.000 0.874 215 T HN 0.061 nan 8.240 nan 0.000 0.455 216 L N 1.291 122.460 121.223 -0.091 0.000 2.012 216 L HA -0.057 4.284 4.340 0.002 0.000 0.210 216 L C 2.670 179.507 176.870 -0.054 0.000 1.073 216 L CA 1.460 56.236 54.840 -0.107 0.000 0.748 216 L CB -1.252 40.750 42.059 -0.095 0.000 0.891 216 L HN 0.409 nan 8.230 nan 0.000 0.431 217 c N -1.514 117.051 118.600 -0.059 0.000 2.432 217 c HA -0.160 4.411 4.570 0.002 0.000 0.277 217 c C 3.285 177.386 174.090 0.019 0.000 1.249 217 c CA 1.410 57.751 56.329 0.020 0.000 1.725 217 c CB -1.043 41.493 42.510 0.042 0.000 2.028 217 c HN 0.773 nan 8.230 nan 0.000 0.477 218 S N 0.161 115.836 115.700 -0.043 0.000 2.359 218 S HA -0.163 4.308 4.470 0.002 0.000 0.224 218 S C 2.164 176.743 174.600 -0.036 0.000 1.035 218 S CA 1.392 59.559 58.200 -0.054 0.000 1.018 218 S CB -0.406 62.748 63.200 -0.077 0.000 0.876 218 S HN 0.654 nan 8.310 nan 0.000 0.448 219 R N 0.266 120.745 120.500 -0.034 0.000 2.073 219 R HA -0.050 4.292 4.340 0.002 0.000 0.234 219 R C 2.250 178.529 176.300 -0.034 0.000 1.134 219 R CA 1.946 58.020 56.100 -0.044 0.000 0.952 219 R CB -1.820 28.435 30.300 -0.076 0.000 0.850 219 R HN 0.731 nan 8.270 nan 0.000 0.433 220 H N 0.944 119.952 119.070 -0.103 0.000 2.290 220 H HA -0.057 4.500 4.556 0.002 0.000 0.298 220 H C 1.797 177.112 175.328 -0.022 0.000 1.087 220 H CA 2.355 58.397 56.048 -0.011 0.000 1.291 220 H CB -0.264 29.525 29.762 0.046 0.000 1.369 220 H HN 0.220 nan 8.280 nan 0.000 0.492 221 A N 0.086 122.863 122.820 -0.073 0.000 1.948 221 A HA -0.152 4.169 4.320 0.002 0.000 0.220 221 A C 2.652 180.177 177.584 -0.099 0.000 1.177 221 A CA 1.666 53.629 52.037 -0.125 0.000 0.636 221 A CB -1.510 17.465 19.000 -0.043 0.000 0.815 221 A HN 0.651 nan 8.150 nan 0.000 0.449 222 G N -0.779 107.980 108.800 -0.068 0.000 2.559 222 G HA2 -0.177 3.784 3.960 0.002 0.000 0.216 222 G HA3 -0.177 3.784 3.960 0.002 0.000 0.216 222 G C 1.126 176.007 174.900 -0.032 0.000 1.126 222 G CA 0.750 45.826 45.100 -0.041 0.000 0.778 222 G HN 0.543 nan 8.290 nan 0.000 0.543 223 N N 0.115 118.767 118.700 -0.080 0.000 2.398 223 N HA 0.093 4.835 4.740 0.002 0.000 0.188 223 N C 0.592 176.059 175.510 -0.072 0.000 1.122 223 N CA 0.098 53.116 53.050 -0.053 0.000 0.866 223 N CB 0.081 38.556 38.487 -0.019 0.000 0.970 223 N HN 0.153 nan 8.380 nan 0.000 0.462 224 M N 1.485 121.034 119.600 -0.085 0.000 2.188 224 M HA 0.143 4.624 4.480 0.002 0.000 0.354 224 M C -0.044 176.345 176.300 0.149 0.000 1.342 224 M CA -0.276 55.003 55.300 -0.035 0.000 1.117 224 M CB 0.473 33.003 32.600 -0.116 0.000 1.670 224 M HN -0.164 nan 8.290 nan 0.000 0.466 225 I N 7.694 128.346 120.570 0.137 0.000 2.416 225 I HA 0.222 4.394 4.170 0.002 0.000 0.288 225 I C -1.751 174.520 176.117 0.257 0.000 1.051 225 I CA -2.193 59.200 61.300 0.155 0.000 1.375 225 I CB 0.876 38.936 38.000 0.100 0.000 1.407 225 I HN 0.331 nan 8.210 nan 0.000 0.516 226 P HA 0.167 nan 4.420 nan 0.000 0.282 226 P C -0.486 176.852 177.300 0.064 0.000 1.274 226 P CA -0.090 63.079 63.100 0.115 0.000 0.770 226 P CB 0.512 32.083 31.700 -0.214 0.000 0.867 227 D N 2.588 123.057 120.400 0.115 0.000 2.751 227 D HA -0.216 4.425 4.640 0.002 0.000 0.233 227 D C 0.080 176.414 176.300 0.057 0.000 1.149 227 D CA 0.461 54.500 54.000 0.065 0.000 0.682 227 D CB -1.509 39.289 40.800 -0.005 0.000 1.068 227 D HN 0.560 nan 8.370 nan 0.000 0.429 228 N N -0.598 118.148 118.700 0.077 0.000 2.732 228 N HA -0.206 4.535 4.740 0.002 0.000 0.250 228 N C -0.190 175.349 175.510 0.048 0.000 1.097 228 N CA 1.358 54.445 53.050 0.062 0.000 0.812 228 N CB -0.688 37.831 38.487 0.052 0.000 1.148 228 N HN 0.500 nan 8.380 nan 0.000 0.572 229 D N 1.144 121.569 120.400 0.041 0.000 2.359 229 D HA 0.145 4.786 4.640 0.002 0.000 0.250 229 D C 1.086 177.410 176.300 0.040 0.000 1.264 229 D CA 0.093 54.114 54.000 0.035 0.000 0.911 229 D CB 0.604 41.419 40.800 0.025 0.000 1.056 229 D HN 0.157 nan 8.370 nan 0.000 0.499 230 K N 2.431 122.853 120.400 0.038 0.000 2.103 230 K HA -0.116 4.206 4.320 0.002 0.000 0.204 230 K C 0.526 177.147 176.600 0.035 0.000 1.052 230 K CA 0.720 57.030 56.287 0.038 0.000 0.945 230 K CB 0.021 32.542 32.500 0.034 0.000 0.722 230 K HN 0.505 nan 8.250 nan 0.000 0.443 231 N N -0.124 118.595 118.700 0.031 0.000 3.228 231 N HA 0.053 4.794 4.740 0.002 0.000 0.289 231 N C -1.202 174.327 175.510 0.032 0.000 1.419 231 N CA -0.410 52.657 53.050 0.028 0.000 1.088 231 N CB 1.434 39.935 38.487 0.022 0.000 1.357 231 N HN -0.194 nan 8.380 nan 0.000 0.504 232 S N 0.699 116.423 115.700 0.039 0.000 2.502 232 S HA 0.305 4.777 4.470 0.002 0.000 0.304 232 S C 0.308 174.941 174.600 0.055 0.000 1.097 232 S CA -0.876 57.355 58.200 0.053 0.000 1.045 232 S CB 0.622 63.858 63.200 0.060 0.000 1.019 232 S HN 0.573 nan 8.310 nan 0.000 0.481 233 N N 2.236 120.968 118.700 0.053 0.000 2.550 233 N HA -0.022 4.720 4.740 0.002 0.000 0.186 233 N C -0.301 175.219 175.510 0.016 0.000 1.110 233 N CA 0.257 53.322 53.050 0.026 0.000 0.912 233 N CB -0.038 38.457 38.487 0.013 0.000 0.968 233 N HN 0.676 nan 8.380 nan 0.000 0.448 234 Y N 2.533 122.789 120.300 -0.073 0.000 2.537 234 Y HA 0.053 4.604 4.550 0.002 0.000 0.339 234 Y C -0.357 175.419 175.900 -0.208 0.000 1.066 234 Y CA 0.059 58.075 58.100 -0.140 0.000 1.357 234 Y CB 0.183 38.542 38.460 -0.167 0.000 1.175 234 Y HN -0.177 nan 8.280 nan 0.000 0.525 235 K N 5.720 125.874 120.400 -0.410 0.000 2.324 235 K HA 0.276 4.597 4.320 0.002 0.000 0.253 235 K C -1.450 174.890 176.600 -0.434 0.000 0.932 235 K CA -0.827 55.291 56.287 -0.283 0.000 0.799 235 K CB 1.784 34.194 32.500 -0.150 0.000 1.154 235 K HN 0.525 nan 8.250 nan 0.000 0.425 236 Y N 2.629 122.892 120.300 -0.061 0.000 2.326 236 Y HA 0.109 4.660 4.550 0.002 0.000 0.333 236 Y C -1.553 174.280 175.900 -0.111 0.000 1.240 236 Y CA -1.103 56.978 58.100 -0.033 0.000 1.365 236 Y CB 0.249 38.781 38.460 0.120 0.000 1.289 236 Y HN 0.466 nan 8.280 nan 0.000 0.548 237 P HA 0.580 nan 4.420 nan 0.000 0.297 237 P C -1.438 175.791 177.300 -0.118 0.000 1.307 237 P CA -0.457 62.570 63.100 -0.123 0.000 0.773 237 P CB 1.573 33.128 31.700 -0.241 0.000 1.265 238 A N -1.097 121.573 122.820 -0.252 0.000 2.609 238 A HA 0.630 4.951 4.320 0.002 0.000 0.291 238 A C -1.627 175.821 177.584 -0.228 0.000 1.096 238 A CA -0.550 51.389 52.037 -0.163 0.000 0.684 238 A CB 1.223 20.180 19.000 -0.071 0.000 1.282 238 A HN 0.227 nan 8.150 nan 0.000 0.412 239 V N 1.069 120.913 119.914 -0.117 0.000 2.531 239 V HA 0.417 4.538 4.120 0.002 0.000 0.301 239 V C -1.303 174.793 176.094 0.004 0.000 1.034 239 V CA -0.385 61.853 62.300 -0.103 0.000 0.865 239 V CB 1.436 33.136 31.823 -0.204 0.000 0.995 239 V HN 0.829 nan 8.190 nan 0.000 0.424 240 Y N 3.574 123.834 120.300 -0.068 0.000 2.330 240 Y HA 0.555 5.106 4.550 0.002 0.000 0.336 240 Y C -0.078 175.868 175.900 0.077 0.000 1.036 240 Y CA -0.529 57.571 58.100 0.001 0.000 1.125 240 Y CB 1.459 39.914 38.460 -0.009 0.000 1.194 240 Y HN 0.685 nan 8.280 nan 0.000 0.469 241 D N 4.685 124.864 120.400 -0.369 0.000 2.427 241 D HA 0.098 4.739 4.640 0.002 0.000 0.226 241 D C 0.167 176.326 176.300 -0.236 0.000 1.076 241 D CA -0.192 53.757 54.000 -0.084 0.000 0.849 241 D CB 0.883 41.707 40.800 0.040 0.000 1.052 241 D HN 0.685 nan 8.370 nan 0.000 0.515 242 D N 2.880 123.330 120.400 0.083 0.000 2.351 242 D HA -0.111 4.530 4.640 0.002 0.000 0.216 242 D C 1.446 177.804 176.300 0.098 0.000 0.968 242 D CA 0.739 54.846 54.000 0.177 0.000 0.899 242 D CB 0.417 41.395 40.800 0.297 0.000 0.907 242 D HN 0.452 nan 8.370 nan 0.000 0.514 243 K N -0.011 120.430 120.400 0.069 0.000 2.029 243 K HA -0.061 4.260 4.320 0.002 0.000 0.205 243 K C 1.411 178.020 176.600 0.016 0.000 1.042 243 K CA 0.823 57.141 56.287 0.052 0.000 0.949 243 K CB 0.240 32.777 32.500 0.063 0.000 0.740 243 K HN -0.099 nan 8.250 nan 0.000 0.442 244 D N 1.036 121.428 120.400 -0.012 0.000 2.263 244 D HA -0.119 4.522 4.640 0.002 0.000 0.208 244 D C 0.085 176.330 176.300 -0.091 0.000 0.971 244 D CA 0.784 54.756 54.000 -0.046 0.000 0.867 244 D CB 0.189 40.952 40.800 -0.062 0.000 0.929 244 D HN 0.103 nan 8.370 nan 0.000 0.492 245 K N 0.150 120.462 120.400 -0.147 0.000 3.035 245 K HA -0.200 4.121 4.320 0.002 0.000 0.262 245 K C -0.216 176.198 176.600 -0.310 0.000 1.024 245 K CA 0.634 56.821 56.287 -0.166 0.000 0.748 245 K CB -1.642 30.885 32.500 0.045 0.000 1.247 245 K HN 0.355 nan 8.250 nan 0.000 0.482 246 K N -0.196 119.896 120.400 -0.514 0.000 2.207 246 K HA 0.376 4.697 4.320 0.002 0.000 0.255 246 K C -0.264 176.023 176.600 -0.522 0.000 0.941 246 K CA -0.613 55.414 56.287 -0.434 0.000 0.825 246 K CB 2.237 34.498 32.500 -0.399 0.000 1.119 246 K HN 0.254 nan 8.250 nan 0.000 0.430 247 c N 4.334 122.751 118.600 -0.304 0.000 2.281 247 c HA 0.431 5.003 4.570 0.002 0.000 0.325 247 c C -0.638 173.284 174.090 -0.280 0.000 1.282 247 c CA -0.466 55.807 56.329 -0.092 0.000 1.640 247 c CB -0.566 41.997 42.510 0.088 0.000 2.288 247 c HN 0.739 nan 8.230 nan 0.000 0.507 248 H N 6.074 125.066 119.070 -0.130 0.000 2.481 248 H HA 0.415 4.972 4.556 0.002 0.000 0.333 248 H C -0.316 174.948 175.328 -0.107 0.000 1.066 248 H CA -0.336 55.619 56.048 -0.155 0.000 1.209 248 H CB 1.407 31.006 29.762 -0.273 0.000 1.445 248 H HN 0.594 nan 8.280 nan 0.000 0.488 249 I N 4.204 124.792 120.570 0.029 0.000 2.428 249 I HA 0.080 4.251 4.170 0.002 0.000 0.289 249 I C 0.240 176.427 176.117 0.117 0.000 1.019 249 I CA -0.406 60.902 61.300 0.012 0.000 1.351 249 I CB 1.012 38.923 38.000 -0.148 0.000 1.412 249 I HN 0.286 nan 8.210 nan 0.000 0.513 250 L N 6.219 127.515 121.223 0.121 0.000 2.264 250 L HA 0.164 4.505 4.340 0.002 0.000 0.289 250 L C 0.428 177.417 176.870 0.198 0.000 1.044 250 L CA -0.371 54.571 54.840 0.169 0.000 0.807 250 L CB 0.967 43.115 42.059 0.150 0.000 1.192 250 L HN 0.620 nan 8.230 nan 0.000 0.425 251 Y N 4.344 124.623 120.300 -0.034 0.000 2.365 251 Y HA 0.204 4.755 4.550 0.002 0.000 0.293 251 Y C 0.798 176.651 175.900 -0.079 0.000 1.119 251 Y CA 0.436 58.337 58.100 -0.331 0.000 1.203 251 Y CB 0.371 38.400 38.460 -0.718 0.000 1.026 251 Y HN 0.359 nan 8.280 nan 0.000 0.549 252 I N 0.778 121.291 120.570 -0.096 0.000 2.315 252 I HA 0.274 4.446 4.170 0.002 0.000 0.291 252 I C 0.784 176.775 176.117 -0.209 0.000 1.006 252 I CA -0.052 61.061 61.300 -0.311 0.000 1.265 252 I CB 1.652 39.201 38.000 -0.752 0.000 1.387 252 I HN 0.110 nan 8.210 nan 0.000 0.475 253 A N 5.097 127.833 122.820 -0.139 0.000 2.303 253 A HA 0.548 4.869 4.320 0.002 0.000 0.217 253 A C 1.231 178.770 177.584 -0.074 0.000 1.205 253 A CA 0.081 52.114 52.037 -0.007 0.000 0.875 253 A CB 0.066 19.107 19.000 0.069 0.000 0.910 253 A HN 0.709 nan 8.150 nan 0.000 0.501 254 A N -0.360 122.273 122.820 -0.312 0.000 2.483 254 A HA 0.392 4.713 4.320 0.002 0.000 0.238 254 A C 0.647 178.240 177.584 0.016 0.000 1.070 254 A CA 0.378 52.226 52.037 -0.314 0.000 0.770 254 A CB 0.199 18.639 19.000 -0.933 0.000 1.008 254 A HN 0.492 nan 8.150 nan 0.000 0.497 255 Q N -0.561 119.327 119.800 0.147 0.000 2.288 255 Q HA 0.205 4.546 4.340 0.002 0.000 0.256 255 Q C -0.017 176.153 176.000 0.283 0.000 0.835 255 Q CA 0.393 56.329 55.803 0.222 0.000 0.958 255 Q CB 0.905 29.627 28.738 -0.027 0.000 1.125 255 Q HN 0.870 nan 8.270 nan 0.000 0.513 256 E N 0.735 120.964 120.200 0.047 0.000 2.321 256 E HA 0.315 4.666 4.350 0.002 0.000 0.278 256 E C -1.694 174.597 176.600 -0.515 0.000 0.902 256 E CA -0.515 55.723 56.400 -0.270 0.000 0.758 256 E CB 1.261 30.886 29.700 -0.125 0.000 1.213 256 E HN 0.042 nan 8.360 nan 0.000 0.426 257 N N 3.803 121.974 118.700 -0.881 0.000 2.599 257 N HA 0.214 4.955 4.740 0.002 0.000 0.283 257 N C -2.139 173.151 175.510 -0.366 0.000 1.160 257 N CA -0.287 52.529 53.050 -0.390 0.000 0.869 257 N CB 0.670 38.941 38.487 -0.359 0.000 1.448 257 N HN 0.713 nan 8.380 nan 0.000 0.535 258 N N 1.389 119.921 118.700 -0.279 0.000 3.560 258 N HA 0.114 4.855 4.740 0.002 0.000 0.183 258 N C -0.822 174.119 175.510 -0.947 0.000 1.495 258 N CA -0.933 51.803 53.050 -0.523 0.000 0.793 258 N CB 0.128 38.422 38.487 -0.320 0.000 1.681 258 N HN 0.321 nan 8.380 nan 0.000 0.667 259 G N 1.962 109.987 108.800 -1.291 0.000 2.364 259 G HA2 0.293 4.254 3.960 0.002 0.000 0.267 259 G HA3 0.293 4.254 3.960 0.002 0.000 0.267 259 G C -1.629 173.094 174.900 -0.297 0.000 1.233 259 G CA -1.271 43.259 45.100 -0.949 0.000 0.885 259 G HN 0.427 nan 8.290 nan 0.000 0.490 260 P HA 0.093 nan 4.420 nan 0.000 0.261 260 P C 0.580 177.872 177.300 -0.014 0.000 1.650 260 P CA -0.107 62.937 63.100 -0.095 0.000 0.846 260 P CB 0.379 32.031 31.700 -0.079 0.000 1.758 261 R N -0.287 120.256 120.500 0.073 0.000 2.404 261 R HA 0.139 4.480 4.340 0.002 0.000 0.237 261 R C 0.577 176.998 176.300 0.200 0.000 0.907 261 R CA 0.400 56.550 56.100 0.083 0.000 1.063 261 R CB 0.102 30.398 30.300 -0.006 0.000 1.134 261 R HN 0.372 nan 8.270 nan 0.000 0.529 262 Y N -5.087 115.152 120.300 -0.101 0.000 2.991 262 Y HA 0.296 4.847 4.550 0.002 0.000 0.289 262 Y C 0.480 176.343 175.900 -0.061 0.000 1.008 262 Y CA -1.560 56.495 58.100 -0.075 0.000 1.266 262 Y CB -0.801 37.614 38.460 -0.076 0.000 1.401 262 Y HN -0.162 nan 8.280 nan 0.000 0.587 263 c N 2.028 120.509 118.600 -0.198 0.000 3.525 263 c HA 0.157 4.728 4.570 0.002 0.000 0.289 263 c C 2.048 176.067 174.090 -0.119 0.000 1.496 263 c CA 0.378 56.567 56.329 -0.233 0.000 1.804 263 c CB -0.842 41.455 42.510 -0.355 0.000 2.708 263 c HN 0.681 nan 8.230 nan 0.000 0.642 264 N N 2.098 120.757 118.700 -0.068 0.000 2.142 264 N HA -0.176 4.565 4.740 0.002 0.000 0.186 264 N C 1.693 177.180 175.510 -0.039 0.000 1.023 264 N CA 1.039 54.059 53.050 -0.051 0.000 0.852 264 N CB -0.114 38.358 38.487 -0.026 0.000 0.998 264 N HN 0.469 nan 8.380 nan 0.000 0.424 265 K N 0.782 121.166 120.400 -0.027 0.000 1.968 265 K HA -0.106 4.215 4.320 0.002 0.000 0.215 265 K C 0.419 177.006 176.600 -0.022 0.000 1.040 265 K CA 1.734 58.010 56.287 -0.019 0.000 0.959 265 K CB 0.071 32.566 32.500 -0.009 0.000 0.740 265 K HN 0.100 nan 8.250 nan 0.000 0.443 266 D N -2.141 118.247 120.400 -0.020 0.000 2.107 266 D HA 0.046 4.687 4.640 0.002 0.000 0.458 266 D C 0.172 176.463 176.300 -0.015 0.000 0.958 266 D CA 0.146 54.136 54.000 -0.017 0.000 0.966 266 D CB 0.961 41.760 40.800 -0.002 0.000 1.526 266 D HN 0.211 nan 8.370 nan 0.000 0.505 267 E N -0.484 119.710 120.200 -0.011 0.000 2.436 267 E HA -0.019 4.332 4.350 0.002 0.000 0.167 267 E C 1.026 177.627 176.600 0.001 0.000 0.898 267 E CA 0.460 56.854 56.400 -0.011 0.000 1.354 267 E CB 0.194 29.905 29.700 0.018 0.000 1.442 267 E HN 0.002 nan 8.360 nan 0.000 0.671 268 S N 0.046 115.747 115.700 0.002 0.000 2.537 268 S HA -0.070 4.402 4.470 0.002 0.000 0.240 268 S C 1.127 175.736 174.600 0.015 0.000 0.981 268 S CA 0.449 58.654 58.200 0.009 0.000 0.948 268 S CB -0.116 63.087 63.200 0.005 0.000 0.759 268 S HN 0.000 nan 8.310 nan 0.000 0.531 269 K N 3.036 123.449 120.400 0.021 0.000 2.184 269 K HA 0.240 4.561 4.320 0.002 0.000 0.259 269 K C 0.563 177.196 176.600 0.055 0.000 1.119 269 K CA -0.591 55.719 56.287 0.038 0.000 0.991 269 K CB -0.161 32.373 32.500 0.057 0.000 1.522 269 K HN 0.395 nan 8.250 nan 0.000 0.405 270 R N 2.552 123.075 120.500 0.038 0.000 3.538 270 R HA -0.457 3.884 4.340 0.002 0.000 0.252 270 R C -0.417 175.915 176.300 0.054 0.000 1.050 270 R CA 1.260 57.384 56.100 0.040 0.000 0.699 270 R CB -2.403 27.917 30.300 0.033 0.000 1.066 270 R HN 0.944 nan 8.270 nan 0.000 0.477 271 N N -1.347 117.381 118.700 0.046 0.000 1.476 271 N HA -0.314 4.427 4.740 0.002 0.000 0.130 271 N C 0.048 175.587 175.510 0.047 0.000 0.863 271 N CA 1.326 54.399 53.050 0.037 0.000 0.896 271 N CB -1.116 37.392 38.487 0.034 0.000 1.018 271 N HN 0.484 nan 8.380 nan 0.000 0.624 272 S N -1.481 114.242 115.700 0.039 0.000 4.321 272 S HA 0.251 4.722 4.470 0.002 0.000 0.255 272 S C -1.762 172.850 174.600 0.021 0.000 1.076 272 S CA 0.117 58.351 58.200 0.057 0.000 1.463 272 S CB 0.086 63.227 63.200 -0.097 0.000 1.743 272 S HN 0.537 nan 8.310 nan 0.000 0.333 273 M N 3.402 123.016 119.600 0.024 0.000 2.746 273 M HA 0.372 4.853 4.480 0.002 0.000 0.209 273 M C -0.880 175.547 176.300 0.212 0.000 1.077 273 M CA -0.622 54.654 55.300 -0.040 0.000 0.695 273 M CB -0.407 32.161 32.600 -0.053 0.000 1.416 273 M HN 0.645 nan 8.290 nan 0.000 0.459 274 F N -1.464 118.590 119.950 0.173 0.000 1.534 274 F HA -0.246 4.282 4.527 0.002 0.000 0.157 274 F C -1.103 174.895 175.800 0.330 0.000 0.307 274 F CA -0.688 57.462 58.000 0.250 0.000 0.478 274 F CB -1.948 37.233 39.000 0.301 0.000 0.737 274 F HN 0.379 nan 8.300 nan 0.000 0.643 275 c N 5.163 124.023 118.600 0.435 0.000 2.351 275 c HA 0.923 5.494 4.570 0.002 0.000 0.326 275 c C -0.064 174.171 174.090 0.242 0.000 1.272 275 c CA -0.379 56.042 56.329 0.153 0.000 1.650 275 c CB -0.172 42.306 42.510 -0.053 0.000 2.257 275 c HN 0.876 nan 8.230 nan 0.000 0.505 276 F N 1.182 121.148 119.950 0.026 0.000 2.741 276 F HA 0.891 5.419 4.527 0.002 0.000 0.313 276 F C -0.833 174.960 175.800 -0.013 0.000 1.153 276 F CA -1.253 56.731 58.000 -0.026 0.000 0.931 276 F CB 1.238 40.201 39.000 -0.062 0.000 1.335 276 F HN 0.660 nan 8.300 nan 0.000 0.460 277 R N -0.569 120.004 120.500 0.121 0.000 2.664 277 R HA 0.655 4.996 4.340 0.002 0.000 0.266 277 R C -3.604 172.721 176.300 0.042 0.000 1.046 277 R CA -2.054 54.061 56.100 0.024 0.000 0.885 277 R CB 1.564 31.847 30.300 -0.028 0.000 1.254 277 R HN 0.346 nan 8.270 nan 0.000 0.465 278 P HA 0.399 nan 4.420 nan 0.000 0.274 278 P C -1.193 176.209 177.300 0.170 0.000 1.231 278 P CA -0.344 62.777 63.100 0.034 0.000 0.790 278 P CB 1.408 33.123 31.700 0.023 0.000 0.951 279 A N 1.799 124.734 122.820 0.192 0.000 2.612 279 A HA 0.522 4.843 4.320 0.002 0.000 0.293 279 A C -1.071 176.508 177.584 -0.009 0.000 1.075 279 A CA -0.707 51.438 52.037 0.181 0.000 0.680 279 A CB 1.286 20.351 19.000 0.107 0.000 1.279 279 A HN 0.391 nan 8.150 nan 0.000 0.411 280 K N 1.594 121.866 120.400 -0.212 0.000 2.457 280 K HA 0.227 4.548 4.320 0.002 0.000 0.226 280 K C -1.083 175.459 176.600 -0.097 0.000 1.114 280 K CA -0.379 55.773 56.287 -0.224 0.000 1.089 280 K CB 0.541 32.743 32.500 -0.496 0.000 1.739 280 K HN 0.745 nan 8.250 nan 0.000 0.473 281 D N 1.102 121.437 120.400 -0.109 0.000 2.382 281 D HA -0.021 4.620 4.640 0.002 0.000 0.240 281 D C 1.176 177.413 176.300 -0.106 0.000 1.146 281 D CA -0.212 53.607 54.000 -0.301 0.000 0.897 281 D CB 0.842 41.073 40.800 -0.949 0.000 1.197 281 D HN 0.201 nan 8.370 nan 0.000 0.432 282 I N 1.938 122.510 120.570 0.004 0.000 2.423 282 I HA -0.219 3.952 4.170 0.002 0.000 0.254 282 I C 1.807 177.792 176.117 -0.220 0.000 1.151 282 I CA 1.597 62.831 61.300 -0.111 0.000 1.421 282 I CB -0.304 37.587 38.000 -0.182 0.000 1.079 282 I HN 0.464 nan 8.210 nan 0.000 0.431 283 S N -1.320 114.191 115.700 -0.315 0.000 2.603 283 S HA 0.077 4.548 4.470 0.002 0.000 0.220 283 S C 1.480 175.920 174.600 -0.265 0.000 0.967 283 S CA 0.160 58.195 58.200 -0.276 0.000 0.920 283 S CB -0.948 62.106 63.200 -0.242 0.000 0.773 283 S HN 0.513 nan 8.310 nan 0.000 0.529 284 F N 1.866 121.599 119.950 -0.362 0.000 2.678 284 F HA 0.166 4.694 4.527 0.002 0.000 0.305 284 F C 2.441 177.998 175.800 -0.405 0.000 1.090 284 F CA -0.470 57.192 58.000 -0.564 0.000 1.272 284 F CB 0.114 39.029 39.000 -0.142 0.000 1.060 284 F HN 0.332 nan 8.300 nan 0.000 0.576 285 Q N 0.369 120.095 119.800 -0.123 0.000 2.181 285 Q HA -0.198 4.143 4.340 0.002 0.000 0.205 285 Q C 0.899 176.895 176.000 -0.006 0.000 0.980 285 Q CA 1.576 57.318 55.803 -0.101 0.000 0.862 285 Q CB -0.405 28.266 28.738 -0.112 0.000 0.905 285 Q HN 0.277 nan 8.270 nan 0.000 0.429 286 N N -0.630 118.069 118.700 -0.002 0.000 2.398 286 N HA 0.035 4.777 4.740 0.002 0.000 0.188 286 N C -0.552 175.154 175.510 0.325 0.000 1.122 286 N CA 0.277 53.432 53.050 0.174 0.000 0.866 286 N CB 0.221 38.783 38.487 0.125 0.000 0.970 286 N HN 0.212 nan 8.380 nan 0.000 0.462 287 Y N 0.898 121.296 120.300 0.164 0.000 2.316 287 Y HA 0.346 4.897 4.550 0.002 0.000 0.324 287 Y C 0.865 176.847 175.900 0.135 0.000 1.267 287 Y CA -0.865 57.311 58.100 0.127 0.000 1.311 287 Y CB 0.687 39.192 38.460 0.075 0.000 1.267 287 Y HN -0.315 nan 8.280 nan 0.000 0.516 288 T N 1.962 116.671 114.554 0.258 0.000 2.928 288 T HA 0.210 4.561 4.350 0.002 0.000 0.296 288 T C -1.516 173.199 174.700 0.025 0.000 1.000 288 T CA -0.639 61.486 62.100 0.041 0.000 0.989 288 T CB 0.625 69.386 68.868 -0.178 0.000 1.005 288 T HN 0.360 nan 8.240 nan 0.000 0.442 289 Y N 3.794 124.029 120.300 -0.107 0.000 2.359 289 Y HA 0.553 5.104 4.550 0.002 0.000 0.334 289 Y C -0.684 175.144 175.900 -0.120 0.000 1.058 289 Y CA -0.578 57.476 58.100 -0.076 0.000 1.244 289 Y CB 0.321 38.755 38.460 -0.043 0.000 1.187 289 Y HN 0.487 nan 8.280 nan 0.000 0.510 290 L N 6.777 127.758 121.223 -0.403 0.000 2.372 290 L HA 0.367 4.708 4.340 0.002 0.000 0.273 290 L C 0.082 176.774 176.870 -0.296 0.000 0.989 290 L CA -0.765 53.905 54.840 -0.282 0.000 0.841 290 L CB 1.479 43.396 42.059 -0.235 0.000 1.225 290 L HN 0.667 nan 8.230 nan 0.000 0.414 291 S N 2.382 117.992 115.700 -0.149 0.000 2.617 291 S HA 0.138 4.609 4.470 0.002 0.000 0.259 291 S C 1.163 175.694 174.600 -0.116 0.000 1.301 291 S CA -0.307 57.825 58.200 -0.114 0.000 0.984 291 S CB 0.870 64.045 63.200 -0.042 0.000 0.954 291 S HN 0.796 nan 8.310 nan 0.000 0.572 292 K N 0.526 120.857 120.400 -0.115 0.000 2.362 292 K HA -0.042 4.279 4.320 0.002 0.000 0.200 292 K C 0.325 176.884 176.600 -0.069 0.000 1.046 292 K CA 1.195 57.423 56.287 -0.099 0.000 0.952 292 K CB -0.472 31.954 32.500 -0.124 0.000 0.753 292 K HN 0.472 nan 8.250 nan 0.000 0.466 293 N N 1.158 119.819 118.700 -0.065 0.000 2.280 293 N HA 0.062 4.803 4.740 0.002 0.000 0.192 293 N C -0.582 174.919 175.510 -0.015 0.000 1.109 293 N CA -0.083 52.942 53.050 -0.042 0.000 0.855 293 N CB 0.515 38.968 38.487 -0.057 0.000 0.974 293 N HN -0.065 nan 8.380 nan 0.000 0.482 294 V N 2.598 122.500 119.914 -0.021 0.000 2.539 294 V HA -0.052 4.070 4.120 0.002 0.000 0.300 294 V C 0.945 177.086 176.094 0.077 0.000 1.019 294 V CA -0.282 62.021 62.300 0.005 0.000 1.160 294 V CB -0.277 31.499 31.823 -0.077 0.000 0.901 294 V HN 0.054 nan 8.190 nan 0.000 0.481 295 V N 2.977 122.970 119.914 0.132 0.000 3.003 295 V HA 0.311 4.432 4.120 0.002 0.000 0.305 295 V C 1.112 177.340 176.094 0.223 0.000 1.078 295 V CA -0.129 62.260 62.300 0.147 0.000 1.083 295 V CB 1.115 33.014 31.823 0.127 0.000 1.039 295 V HN 0.871 nan 8.190 nan 0.000 0.481 296 D N 0.671 121.170 120.400 0.165 0.000 2.340 296 D HA -0.073 4.568 4.640 0.002 0.000 0.220 296 D C 0.821 177.144 176.300 0.039 0.000 1.039 296 D CA 0.841 54.929 54.000 0.146 0.000 0.866 296 D CB -0.842 40.048 40.800 0.149 0.000 0.913 296 D HN 0.916 nan 8.370 nan 0.000 0.523 297 N N -0.094 118.625 118.700 0.032 0.000 2.338 297 N HA 0.060 4.801 4.740 0.002 0.000 0.251 297 N C 1.313 176.767 175.510 -0.093 0.000 1.199 297 N CA -0.880 52.118 53.050 -0.086 0.000 0.879 297 N CB -0.273 38.191 38.487 -0.038 0.000 1.159 297 N HN 0.249 nan 8.380 nan 0.000 0.514 298 W N 2.242 123.557 121.300 0.027 0.000 2.350 298 W HA -0.145 4.516 4.660 0.002 0.000 0.289 298 W C 0.713 177.264 176.519 0.053 0.000 1.215 298 W CA 0.883 58.253 57.345 0.042 0.000 1.236 298 W CB -0.474 29.015 29.460 0.048 0.000 1.130 298 W HN 0.249 nan 8.180 nan 0.000 0.541 299 E N 1.946 121.630 120.200 -0.861 0.000 2.472 299 E HA -0.164 4.187 4.350 0.002 0.000 0.200 299 E C 1.787 178.211 176.600 -0.292 0.000 1.046 299 E CA 1.381 57.282 56.400 -0.831 0.000 0.871 299 E CB -0.401 28.590 29.700 -1.182 0.000 0.806 299 E HN 0.572 nan 8.360 nan 0.000 0.533 300 K N 0.845 121.130 120.400 -0.191 0.000 2.474 300 K HA 0.047 4.368 4.320 0.002 0.000 0.204 300 K C 1.703 178.265 176.600 -0.064 0.000 1.220 300 K CA 0.731 56.951 56.287 -0.112 0.000 0.966 300 K CB 0.668 33.100 32.500 -0.113 0.000 1.049 300 K HN 0.094 nan 8.250 nan 0.000 0.554 301 V N -1.337 118.570 119.914 -0.012 0.000 3.605 301 V HA 0.390 4.511 4.120 0.002 0.000 0.284 301 V C 0.343 176.463 176.094 0.042 0.000 1.386 301 V CA -0.496 61.811 62.300 0.011 0.000 1.053 301 V CB -0.306 31.542 31.823 0.042 0.000 0.857 301 V HN 0.256 nan 8.190 nan 0.000 0.436 302 c N 1.264 119.939 118.600 0.124 0.000 2.529 302 c HA 0.735 5.306 4.570 0.002 0.000 0.329 302 c C -2.515 171.673 174.090 0.164 0.000 1.194 302 c CA -1.154 55.283 56.329 0.180 0.000 1.779 302 c CB 1.728 44.447 42.510 0.349 0.000 2.322 302 c HN 0.344 nan 8.230 nan 0.000 0.500 303 P HA 0.354 nan 4.420 nan 0.000 0.272 303 P C 0.051 177.555 177.300 0.340 0.000 1.223 303 P CA 0.008 63.224 63.100 0.193 0.000 0.784 303 P CB 0.856 32.714 31.700 0.263 0.000 0.923 304 R N 0.955 121.619 120.500 0.273 0.000 4.870 304 R HA 0.226 4.567 4.340 0.002 0.000 0.117 304 R C -0.333 175.998 176.300 0.051 0.000 0.874 304 R CA -0.132 56.035 56.100 0.112 0.000 0.913 304 R CB 0.238 30.580 30.300 0.069 0.000 1.441 304 R HN 0.183 nan 8.270 nan 0.000 0.411 305 K N 1.977 122.424 120.400 0.078 0.000 2.205 305 K HA 0.251 4.572 4.320 0.002 0.000 0.279 305 K C -0.744 175.956 176.600 0.166 0.000 1.027 305 K CA -0.493 55.843 56.287 0.081 0.000 0.932 305 K CB 0.942 33.470 32.500 0.047 0.000 1.032 305 K HN 0.247 nan 8.250 nan 0.000 0.466 306 N N 2.354 121.148 118.700 0.156 0.000 2.453 306 N HA 0.048 4.789 4.740 0.002 0.000 0.253 306 N C -0.362 175.230 175.510 0.136 0.000 1.252 306 N CA 0.131 53.282 53.050 0.168 0.000 0.917 306 N CB 0.618 39.203 38.487 0.163 0.000 1.117 306 N HN 0.309 nan 8.380 nan 0.000 0.442 307 L N 1.946 123.230 121.223 0.102 0.000 2.288 307 L HA 0.217 4.558 4.340 0.002 0.000 0.283 307 L C 0.910 177.811 176.870 0.052 0.000 1.072 307 L CA -0.352 54.531 54.840 0.072 0.000 0.862 307 L CB 0.336 42.406 42.059 0.017 0.000 1.245 307 L HN 0.366 nan 8.230 nan 0.000 0.432 308 Q N 3.162 123.005 119.800 0.072 0.000 2.304 308 Q HA -0.081 4.260 4.340 0.002 0.000 0.301 308 Q C 0.316 176.347 176.000 0.052 0.000 1.063 308 Q CA 0.449 56.291 55.803 0.065 0.000 0.947 308 Q CB 0.358 29.133 28.738 0.061 0.000 1.201 308 Q HN 0.569 nan 8.270 nan 0.000 0.389 309 N N -0.268 118.464 118.700 0.052 0.000 2.800 309 N HA -0.207 4.534 4.740 0.002 0.000 0.250 309 N C -1.585 173.950 175.510 0.041 0.000 1.078 309 N CA 1.188 54.268 53.050 0.050 0.000 0.804 309 N CB -1.269 37.243 38.487 0.042 0.000 1.135 309 N HN 0.570 nan 8.380 nan 0.000 0.565 310 A N -0.086 122.746 122.820 0.020 0.000 2.435 310 A HA 0.739 5.060 4.320 0.002 0.000 0.304 310 A C -0.319 177.191 177.584 -0.124 0.000 1.064 310 A CA -0.644 51.355 52.037 -0.063 0.000 0.727 310 A CB 2.134 21.068 19.000 -0.111 0.000 1.284 310 A HN 0.121 nan 8.150 nan 0.000 0.415 311 K N 1.996 122.263 120.400 -0.221 0.000 2.471 311 K HA 0.542 4.863 4.320 0.002 0.000 0.252 311 K C -1.451 174.966 176.600 -0.304 0.000 0.938 311 K CA -0.479 55.617 56.287 -0.318 0.000 0.796 311 K CB 0.973 33.191 32.500 -0.470 0.000 1.161 311 K HN 0.614 nan 8.250 nan 0.000 0.425 312 F N 1.403 121.285 119.950 -0.114 0.000 2.553 312 F HA 0.262 4.790 4.527 0.003 0.000 0.356 312 F C 1.403 177.033 175.800 -0.284 0.000 1.142 312 F CA 0.845 58.757 58.000 -0.147 0.000 1.322 312 F CB 1.017 40.069 39.000 0.087 0.000 1.126 312 F HN 0.652 nan 8.300 nan 0.000 0.599 313 G N 2.110 110.856 108.800 -0.089 0.000 2.721 313 G HA2 0.610 4.571 3.960 0.002 0.000 0.296 313 G HA3 0.610 4.571 3.960 0.002 0.000 0.296 313 G C -2.039 172.744 174.900 -0.195 0.000 1.383 313 G CA -0.933 44.042 45.100 -0.208 0.000 0.788 313 G HN 0.491 nan 8.290 nan 0.000 0.500 314 L N 0.867 121.986 121.223 -0.174 0.000 2.313 314 L HA 0.369 4.710 4.340 0.002 0.000 0.283 314 L C -0.381 176.481 176.870 -0.013 0.000 1.013 314 L CA -0.801 53.976 54.840 -0.105 0.000 0.816 314 L CB 1.902 43.876 42.059 -0.142 0.000 1.236 314 L HN 0.630 nan 8.230 nan 0.000 0.419 315 W N 6.539 127.758 121.300 -0.135 0.000 2.659 315 W HA 0.344 5.004 4.660 0.001 0.000 0.342 315 W C -1.546 174.945 176.519 -0.046 0.000 1.287 315 W CA -0.234 57.069 57.345 -0.070 0.000 1.460 315 W CB 0.801 30.264 29.460 0.003 0.000 1.503 315 W HN 0.167 nan 8.180 nan 0.000 0.483 316 V N 6.771 126.419 119.914 -0.443 0.000 2.577 316 V HA 0.080 4.201 4.120 0.002 0.000 0.303 316 V C -0.179 175.638 176.094 -0.461 0.000 1.042 316 V CA -0.626 61.459 62.300 -0.358 0.000 0.872 316 V CB 1.699 33.394 31.823 -0.213 0.000 0.998 316 V HN 0.490 nan 8.190 nan 0.000 0.423 317 D N 3.895 124.083 120.400 -0.354 0.000 2.723 317 D HA -0.154 4.488 4.640 0.002 0.000 0.236 317 D C 1.251 177.331 176.300 -0.366 0.000 1.138 317 D CA 2.016 55.852 54.000 -0.273 0.000 0.676 317 D CB -1.072 39.612 40.800 -0.194 0.000 1.069 317 D HN 1.540 nan 8.370 nan 0.000 0.430 318 G N -0.583 107.866 108.800 -0.584 0.000 2.179 318 G HA2 -0.353 3.609 3.960 0.002 0.000 0.257 318 G HA3 -0.353 3.609 3.960 0.002 0.000 0.257 318 G C 0.091 174.395 174.900 -0.993 0.000 1.010 318 G CA 0.357 45.128 45.100 -0.548 0.000 0.736 318 G HN 0.591 nan 8.290 nan 0.000 0.513 319 N N -1.228 116.639 118.700 -1.389 0.000 2.264 319 N HA 0.365 5.106 4.740 0.002 0.000 0.288 319 N C -0.743 174.368 175.510 -0.666 0.000 1.094 319 N CA -0.182 52.378 53.050 -0.817 0.000 0.817 319 N CB 2.001 40.264 38.487 -0.372 0.000 1.604 319 N HN 0.174 nan 8.380 nan 0.000 0.473 320 c N 2.472 121.000 118.600 -0.119 0.000 2.373 320 c HA 0.382 4.953 4.570 0.002 0.000 0.354 320 c C 0.085 174.117 174.090 -0.098 0.000 1.249 320 c CA -0.166 56.175 56.329 0.019 0.000 1.784 320 c CB -1.128 41.427 42.510 0.076 0.000 2.408 320 c HN 0.486 nan 8.230 nan 0.000 0.542 321 E N 3.051 123.167 120.200 -0.139 0.000 2.263 321 E HA 0.284 4.635 4.350 0.002 0.000 0.264 321 E C -0.623 175.872 176.600 -0.175 0.000 0.923 321 E CA -0.560 55.749 56.400 -0.153 0.000 0.802 321 E CB 1.467 31.068 29.700 -0.165 0.000 1.228 321 E HN 0.670 nan 8.360 nan 0.000 0.417 322 D N 1.214 121.509 120.400 -0.176 0.000 2.449 322 D HA 0.017 4.658 4.640 0.002 0.000 0.236 322 D C 0.343 176.490 176.300 -0.255 0.000 1.149 322 D CA 0.303 54.178 54.000 -0.208 0.000 0.878 322 D CB 0.678 41.374 40.800 -0.173 0.000 1.198 322 D HN 0.226 nan 8.370 nan 0.000 0.446 323 I N 3.728 124.097 120.570 -0.335 0.000 2.662 323 I HA -0.057 4.114 4.170 0.002 0.000 0.285 323 I C -1.044 174.877 176.117 -0.327 0.000 1.161 323 I CA -1.123 59.917 61.300 -0.434 0.000 1.415 323 I CB 0.264 37.784 38.000 -0.800 0.000 1.385 323 I HN 0.185 nan 8.210 nan 0.000 0.552 324 P HA -0.125 nan 4.420 nan 0.000 0.212 324 P C 0.131 177.162 177.300 -0.448 0.000 1.178 324 P CA 1.616 64.439 63.100 -0.461 0.000 0.915 324 P CB 0.146 31.480 31.700 -0.609 0.000 0.788 325 H N -0.961 118.080 119.070 -0.049 0.000 2.685 325 H HA 0.409 4.966 4.556 0.002 0.000 0.307 325 H C -0.229 175.147 175.328 0.081 0.000 1.017 325 H CA -0.843 55.216 56.048 0.019 0.000 1.237 325 H CB 1.010 30.795 29.762 0.039 0.000 1.409 325 H HN -0.084 nan 8.280 nan 0.000 0.488 326 V N 1.278 121.310 119.914 0.198 0.000 2.864 326 V HA 0.536 4.657 4.120 0.002 0.000 0.314 326 V C -0.079 176.155 176.094 0.232 0.000 1.073 326 V CA -1.068 61.395 62.300 0.270 0.000 0.956 326 V CB 2.649 34.613 31.823 0.234 0.000 1.023 326 V HN 0.592 nan 8.190 nan 0.000 0.435 327 N N 1.930 120.794 118.700 0.274 0.000 2.443 327 N HA 0.429 5.170 4.740 0.002 0.000 0.295 327 N C -1.137 174.367 175.510 -0.011 0.000 1.076 327 N CA -0.449 52.644 53.050 0.071 0.000 0.919 327 N CB 2.648 41.174 38.487 0.066 0.000 1.176 327 N HN 0.950 nan 8.380 nan 0.000 0.487 328 E N 2.048 122.090 120.200 -0.264 0.000 2.176 328 E HA 0.401 4.752 4.350 0.002 0.000 0.267 328 E C -1.575 174.796 176.600 -0.381 0.000 0.893 328 E CA -0.445 55.874 56.400 -0.134 0.000 0.761 328 E CB 0.838 30.529 29.700 -0.016 0.000 1.133 328 E HN 0.324 nan 8.360 nan 0.000 0.409 329 F N 4.616 124.629 119.950 0.104 0.000 2.563 329 F HA 0.472 5.000 4.527 0.001 0.000 0.316 329 F C -2.084 173.769 175.800 0.089 0.000 1.076 329 F CA -2.226 55.818 58.000 0.075 0.000 0.921 329 F CB 2.004 41.035 39.000 0.052 0.000 1.209 329 F HN 0.331 nan 8.300 nan 0.000 0.462 330 P HA 0.431 nan 4.420 nan 0.000 0.285 330 P C -1.457 175.939 177.300 0.161 0.000 1.259 330 P CA -0.313 62.896 63.100 0.182 0.000 0.794 330 P CB 1.613 33.388 31.700 0.125 0.000 0.940 331 A N 3.650 126.569 122.820 0.164 0.000 2.497 331 A HA 0.290 4.611 4.320 0.002 0.000 0.280 331 A C 0.741 178.403 177.584 0.129 0.000 1.065 331 A CA -0.497 51.586 52.037 0.076 0.000 0.781 331 A CB 0.336 19.315 19.000 -0.035 0.000 1.289 331 A HN 0.472 nan 8.150 nan 0.000 0.415 332 I N 1.377 121.998 120.570 0.085 0.000 2.194 332 I HA -0.138 4.033 4.170 0.002 0.000 0.246 332 I C 0.603 176.827 176.117 0.178 0.000 1.093 332 I CA 2.626 63.998 61.300 0.119 0.000 1.355 332 I CB 0.036 38.083 38.000 0.077 0.000 1.046 332 I HN 0.827 nan 8.210 nan 0.000 0.413 333 D N -2.553 117.891 120.400 0.073 0.000 2.744 333 D HA 0.161 4.802 4.640 0.002 0.000 0.304 333 D C 0.466 176.527 176.300 -0.397 0.000 1.179 333 D CA -0.568 53.469 54.000 0.061 0.000 1.024 333 D CB 0.265 41.134 40.800 0.115 0.000 1.453 333 D HN -0.101 nan 8.370 nan 0.000 0.529 334 L N -0.257 120.806 121.223 -0.267 0.000 2.056 334 L HA 0.094 4.435 4.340 0.002 0.000 0.207 334 L C 1.807 178.593 176.870 -0.141 0.000 1.078 334 L CA 1.462 56.087 54.840 -0.358 0.000 0.749 334 L CB -0.983 41.119 42.059 0.071 0.000 0.901 334 L HN 0.532 nan 8.230 nan 0.000 0.433 335 F N 1.077 120.940 119.950 -0.146 0.000 2.045 335 F HA -0.293 4.235 4.527 0.002 0.000 0.297 335 F C 2.454 178.167 175.800 -0.145 0.000 1.114 335 F CA 2.296 60.228 58.000 -0.113 0.000 1.207 335 F CB -0.603 38.346 39.000 -0.084 0.000 0.964 335 F HN 0.202 nan 8.300 nan 0.000 0.486 336 E N -0.340 119.737 120.200 -0.205 0.000 2.097 336 E HA -0.272 4.079 4.350 0.002 0.000 0.196 336 E C 2.544 178.968 176.600 -0.293 0.000 1.000 336 E CA 1.404 57.630 56.400 -0.291 0.000 0.804 336 E CB -1.457 28.153 29.700 -0.150 0.000 0.740 336 E HN 0.592 nan 8.360 nan 0.000 0.454 337 c N 1.480 119.876 118.600 -0.340 0.000 2.453 337 c HA -0.060 4.511 4.570 0.002 0.000 0.277 337 c C 2.530 176.522 174.090 -0.163 0.000 1.262 337 c CA 1.050 57.222 56.329 -0.261 0.000 1.718 337 c CB -1.226 41.035 42.510 -0.414 0.000 2.031 337 c HN 0.468 nan 8.230 nan 0.000 0.480 338 N N 0.266 118.869 118.700 -0.163 0.000 2.069 338 N HA -0.180 4.561 4.740 0.002 0.000 0.191 338 N C 1.855 177.279 175.510 -0.142 0.000 1.031 338 N CA 1.397 54.386 53.050 -0.103 0.000 0.852 338 N CB -0.321 38.125 38.487 -0.068 0.000 1.018 338 N HN 0.594 nan 8.380 nan 0.000 0.423 339 K N 0.687 120.911 120.400 -0.293 0.000 2.074 339 K HA -0.141 4.180 4.320 0.002 0.000 0.209 339 K C 2.257 178.780 176.600 -0.129 0.000 1.048 339 K CA 1.008 57.141 56.287 -0.257 0.000 0.926 339 K CB -0.229 32.018 32.500 -0.423 0.000 0.713 339 K HN 0.277 nan 8.250 nan 0.000 0.444 340 L N 0.511 121.621 121.223 -0.189 0.000 2.056 340 L HA -0.188 4.153 4.340 0.002 0.000 0.207 340 L C 2.396 179.141 176.870 -0.208 0.000 1.078 340 L CA 0.824 55.516 54.840 -0.246 0.000 0.749 340 L CB -0.394 41.472 42.059 -0.321 0.000 0.901 340 L HN -0.021 nan 8.230 nan 0.000 0.433 341 V N -0.449 119.399 119.914 -0.109 0.000 2.295 341 V HA -0.329 3.792 4.120 0.002 0.000 0.246 341 V C 2.239 178.298 176.094 -0.058 0.000 1.049 341 V CA 1.998 64.260 62.300 -0.063 0.000 1.024 341 V CB -0.685 31.129 31.823 -0.016 0.000 0.648 341 V HN 0.356 nan 8.190 nan 0.000 0.447 342 F N 1.297 121.147 119.950 -0.166 0.000 2.126 342 F HA -0.234 4.294 4.527 0.002 0.000 0.299 342 F C 2.484 178.187 175.800 -0.161 0.000 1.096 342 F CA 2.328 60.231 58.000 -0.163 0.000 1.255 342 F CB -0.290 38.615 39.000 -0.159 0.000 0.997 342 F HN 0.244 nan 8.300 nan 0.000 0.479 343 E N 0.063 120.146 120.200 -0.196 0.000 2.153 343 E HA -0.190 4.161 4.350 0.002 0.000 0.194 343 E C 1.805 178.230 176.600 -0.291 0.000 0.988 343 E CA 1.354 57.586 56.400 -0.280 0.000 0.811 343 E CB -0.217 29.365 29.700 -0.196 0.000 0.746 343 E HN 0.545 nan 8.360 nan 0.000 0.466 344 L N 0.627 121.703 121.223 -0.245 0.000 2.693 344 L HA 0.149 4.490 4.340 0.002 0.000 0.235 344 L C 0.941 177.763 176.870 -0.079 0.000 1.127 344 L CA -0.380 54.346 54.840 -0.189 0.000 0.914 344 L CB 0.541 42.461 42.059 -0.231 0.000 1.193 344 L HN 0.042 nan 8.230 nan 0.000 0.502 345 S N 0.206 115.802 115.700 -0.174 0.000 2.661 345 S HA 0.552 5.024 4.470 0.002 0.000 0.265 345 S C 0.594 175.102 174.600 -0.152 0.000 1.225 345 S CA -0.445 57.654 58.200 -0.169 0.000 0.986 345 S CB 1.207 64.258 63.200 -0.248 0.000 1.008 345 S HN 0.124 nan 8.310 nan 0.000 0.565 346 A N 0.884 123.624 122.820 -0.134 0.000 2.584 346 A HA 0.423 4.744 4.320 0.002 0.000 0.239 346 A C 0.464 177.984 177.584 -0.106 0.000 1.043 346 A CA 0.266 52.256 52.037 -0.079 0.000 0.756 346 A CB -0.740 18.233 19.000 -0.045 0.000 0.963 346 A HN 1.149 nan 8.150 nan 0.000 0.511 347 S N 0.976 116.628 115.700 -0.079 0.000 2.571 347 S HA 0.495 4.966 4.470 0.002 0.000 0.284 347 S C -0.536 174.027 174.600 -0.061 0.000 1.128 347 S CA -0.743 57.394 58.200 -0.105 0.000 0.970 347 S CB 1.178 64.299 63.200 -0.132 0.000 1.039 347 S HN 0.582 nan 8.310 nan 0.000 0.485 348 D N 2.265 122.623 120.400 -0.070 0.000 2.363 348 D HA 0.138 4.779 4.640 0.002 0.000 0.214 348 D C 0.335 176.590 176.300 -0.075 0.000 1.093 348 D CA 0.090 54.072 54.000 -0.031 0.000 0.837 348 D CB 0.298 41.079 40.800 -0.031 0.000 0.948 348 D HN 0.528 nan 8.370 nan 0.000 0.507 349 Q N 2.415 122.118 119.800 -0.161 0.000 2.286 349 Q HA 0.086 4.428 4.340 0.002 0.000 0.290 349 Q C -2.320 173.356 176.000 -0.541 0.000 1.049 349 Q CA -1.077 54.553 55.803 -0.288 0.000 0.923 349 Q CB 0.677 29.253 28.738 -0.271 0.000 1.183 349 Q HN 0.021 nan 8.270 nan 0.000 0.383 350 P HA -0.013 nan 4.420 nan 0.000 0.269 350 P C -0.483 176.185 177.300 -1.053 0.000 1.215 350 P CA -0.131 62.122 63.100 -1.412 0.000 0.780 350 P CB 0.921 32.071 31.700 -0.918 0.000 0.898 351 K N 0.576 120.365 120.400 -1.018 0.000 1.991 351 K HA -0.037 4.284 4.320 0.002 0.000 0.207 351 K C 1.113 177.490 176.600 -0.372 0.000 1.045 351 K CA 1.302 57.328 56.287 -0.434 0.000 0.937 351 K CB -0.513 31.942 32.500 -0.074 0.000 0.720 351 K HN 0.523 nan 8.250 nan 0.000 0.438 352 Q N -0.679 118.956 119.800 -0.275 0.000 2.474 352 Q HA -0.045 4.296 4.340 0.002 0.000 0.256 352 Q C -0.662 175.229 176.000 -0.182 0.000 1.048 352 Q CA 0.638 56.360 55.803 -0.136 0.000 0.922 352 Q CB 0.314 29.033 28.738 -0.031 0.000 1.288 352 Q HN 0.205 nan 8.270 nan 0.000 0.484 353 Y N 0.679 120.967 120.300 -0.021 0.000 2.885 353 Y HA 0.038 4.589 4.550 0.002 0.000 0.258 353 Y C -0.213 175.677 175.900 -0.016 0.000 0.926 353 Y CA -0.698 57.405 58.100 0.005 0.000 1.121 353 Y CB 0.261 38.729 38.460 0.014 0.000 1.213 353 Y HN 0.583 nan 8.280 nan 0.000 0.648 354 E N -0.248 120.020 120.200 0.114 0.000 2.425 354 E HA -0.017 4.334 4.350 0.002 0.000 0.258 354 E C 0.741 177.214 176.600 -0.213 0.000 1.151 354 E CA -0.054 56.336 56.400 -0.018 0.000 0.958 354 E CB 1.230 30.933 29.700 0.005 0.000 0.968 354 E HN 0.397 nan 8.360 nan 0.000 0.451 355 Q N 0.886 120.489 119.800 -0.328 0.000 1.809 355 Q HA -0.141 4.201 4.340 0.002 0.000 0.269 355 Q C 0.158 175.827 176.000 -0.552 0.000 0.984 355 Q CA 1.053 56.459 55.803 -0.661 0.000 0.885 355 Q CB -0.567 27.865 28.738 -0.510 0.000 0.933 355 Q HN 0.595 nan 8.270 nan 0.000 0.422 356 H N 1.536 120.467 119.070 -0.232 0.000 3.276 356 H HA -0.020 4.537 4.556 0.002 0.000 0.247 356 H C -0.336 174.956 175.328 -0.060 0.000 0.991 356 H CA 0.062 56.043 56.048 -0.112 0.000 1.431 356 H CB -0.571 29.156 29.762 -0.059 0.000 1.548 356 H HN 0.133 nan 8.280 nan 0.000 0.513 357 L N 4.760 126.046 121.223 0.105 0.000 2.418 357 L HA 0.047 4.388 4.340 0.002 0.000 0.274 357 L C 0.758 177.688 176.870 0.100 0.000 1.135 357 L CA 0.023 54.934 54.840 0.118 0.000 0.870 357 L CB 0.474 42.637 42.059 0.174 0.000 1.154 357 L HN 0.606 nan 8.230 nan 0.000 0.462 358 T N -0.370 114.243 114.554 0.099 0.000 2.929 358 T HA 0.309 4.660 4.350 0.002 0.000 0.284 358 T C 0.826 175.589 174.700 0.106 0.000 1.014 358 T CA -0.807 61.349 62.100 0.093 0.000 1.051 358 T CB 1.092 70.023 68.868 0.105 0.000 1.028 358 T HN 0.535 nan 8.240 nan 0.000 0.485 359 D N 0.112 120.572 120.400 0.099 0.000 2.149 359 D HA -0.165 4.476 4.640 0.002 0.000 0.194 359 D C 1.394 177.775 176.300 0.135 0.000 1.001 359 D CA 1.666 55.728 54.000 0.102 0.000 0.849 359 D CB -0.473 40.382 40.800 0.092 0.000 0.939 359 D HN 0.766 nan 8.370 nan 0.000 0.449 360 Y N 1.201 121.531 120.300 0.050 0.000 2.256 360 Y HA -0.215 4.336 4.550 0.002 0.000 0.288 360 Y C 2.098 178.023 175.900 0.042 0.000 1.155 360 Y CA 1.691 59.824 58.100 0.056 0.000 1.203 360 Y CB 0.097 38.599 38.460 0.069 0.000 0.980 360 Y HN -0.135 nan 8.280 nan 0.000 0.530 361 E N 0.044 120.266 120.200 0.037 0.000 2.385 361 E HA -0.014 4.337 4.350 0.002 0.000 0.194 361 E C 1.810 178.396 176.600 -0.022 0.000 1.013 361 E CA 0.712 57.074 56.400 -0.064 0.000 0.866 361 E CB -0.004 29.728 29.700 0.053 0.000 0.832 361 E HN 0.428 nan 8.360 nan 0.000 0.500 362 K N -0.092 120.339 120.400 0.053 0.000 2.062 362 K HA 0.024 4.345 4.320 0.002 0.000 0.205 362 K C 1.944 178.677 176.600 0.221 0.000 1.051 362 K CA 1.312 57.688 56.287 0.150 0.000 0.941 362 K CB -0.068 32.473 32.500 0.069 0.000 0.719 362 K HN 0.174 nan 8.250 nan 0.000 0.440 363 I N 1.349 121.988 120.570 0.116 0.000 2.286 363 I HA -0.294 3.877 4.170 0.002 0.000 0.248 363 I C 2.051 178.175 176.117 0.013 0.000 1.115 363 I CA 1.278 62.649 61.300 0.118 0.000 1.392 363 I CB -0.228 37.789 38.000 0.027 0.000 1.065 363 I HN 0.096 nan 8.210 nan 0.000 0.418 364 K N 0.871 121.170 120.400 -0.169 0.000 2.113 364 K HA -0.204 4.117 4.320 0.002 0.000 0.208 364 K C 1.653 178.134 176.600 -0.199 0.000 1.047 364 K CA 1.514 57.603 56.287 -0.329 0.000 0.928 364 K CB -0.124 32.033 32.500 -0.572 0.000 0.716 364 K HN 0.427 nan 8.250 nan 0.000 0.446 365 E N -0.861 119.294 120.200 -0.074 0.000 2.502 365 E HA 0.019 4.370 4.350 0.002 0.000 0.194 365 E C 0.698 177.266 176.600 -0.052 0.000 1.062 365 E CA 0.350 56.721 56.400 -0.048 0.000 0.867 365 E CB 0.508 30.263 29.700 0.092 0.000 0.888 365 E HN 0.509 nan 8.360 nan 0.000 0.510 366 G N 1.140 109.945 108.800 0.008 0.000 2.157 366 G HA2 -0.274 3.687 3.960 0.002 0.000 0.239 366 G HA3 -0.274 3.687 3.960 0.002 0.000 0.239 366 G C 0.010 174.903 174.900 -0.012 0.000 0.982 366 G CA -0.402 44.701 45.100 0.005 0.000 0.650 366 G HN 0.203 nan 8.290 nan 0.000 0.527 367 F N -0.027 119.981 119.950 0.097 0.000 2.406 367 F HA 0.560 5.088 4.527 0.002 0.000 0.327 367 F C 1.543 177.387 175.800 0.074 0.000 1.153 367 F CA 0.957 58.999 58.000 0.070 0.000 1.218 367 F CB 1.273 40.329 39.000 0.093 0.000 1.215 367 F HN 0.020 nan 8.300 nan 0.000 0.570 368 K N 0.157 120.649 120.400 0.152 0.000 2.550 368 K HA 0.219 4.540 4.320 0.002 0.000 0.205 368 K C -0.443 176.079 176.600 -0.130 0.000 1.429 368 K CA 0.071 56.221 56.287 -0.228 0.000 0.997 368 K CB 0.505 32.590 32.500 -0.691 0.000 1.328 368 K HN 0.567 nan 8.250 nan 0.000 0.546 369 N N 0.927 119.616 118.700 -0.019 0.000 2.262 369 N HA 0.095 4.836 4.740 0.002 0.000 0.295 369 N C -0.826 174.720 175.510 0.060 0.000 1.161 369 N CA -0.293 52.774 53.050 0.027 0.000 0.767 369 N CB 1.972 40.493 38.487 0.057 0.000 1.499 369 N HN -0.024 nan 8.380 nan 0.000 0.476 370 K N -0.206 120.213 120.400 0.032 0.000 2.417 370 K HA 0.192 4.513 4.320 0.002 0.000 0.196 370 K C -0.078 176.529 176.600 0.011 0.000 1.023 370 K CA 0.016 56.298 56.287 -0.008 0.000 1.122 370 K CB -0.272 32.213 32.500 -0.025 0.000 0.850 370 K HN 0.689 nan 8.250 nan 0.000 0.521 371 N N -0.737 118.002 118.700 0.065 0.000 2.814 371 N HA -0.242 4.499 4.740 0.002 0.000 0.247 371 N C -0.063 175.448 175.510 0.002 0.000 1.089 371 N CA 0.560 53.645 53.050 0.057 0.000 0.682 371 N CB -1.004 37.501 38.487 0.029 0.000 0.970 371 N HN 0.535 nan 8.380 nan 0.000 0.554 372 A N -2.063 120.766 122.820 0.015 0.000 2.461 372 A HA 0.376 4.697 4.320 0.002 0.000 0.149 372 A C 0.464 178.058 177.584 0.017 0.000 1.814 372 A CA 0.877 52.916 52.037 0.003 0.000 1.337 372 A CB 0.040 19.037 19.000 -0.006 0.000 1.556 372 A HN 0.804 nan 8.150 nan 0.000 0.392 373 S N -1.129 114.588 115.700 0.028 0.000 2.880 373 S HA 0.812 5.283 4.470 0.002 0.000 0.308 373 S C -0.606 174.020 174.600 0.043 0.000 1.195 373 S CA -0.665 57.556 58.200 0.035 0.000 0.866 373 S CB 0.659 63.878 63.200 0.031 0.000 1.254 373 S HN 0.221 nan 8.310 nan 0.000 0.571 374 M N 1.062 120.694 119.600 0.053 0.000 2.367 374 M HA 0.476 4.957 4.480 0.002 0.000 0.339 374 M C -0.849 175.525 176.300 0.124 0.000 1.177 374 M CA -0.510 54.836 55.300 0.077 0.000 1.068 374 M CB 1.102 33.766 32.600 0.107 0.000 1.602 374 M HN 0.526 nan 8.290 nan 0.000 0.457 375 I N 3.397 124.080 120.570 0.189 0.000 2.363 375 I HA 0.109 4.280 4.170 0.002 0.000 0.292 375 I C -0.189 176.043 176.117 0.192 0.000 1.075 375 I CA 0.186 61.600 61.300 0.191 0.000 1.333 375 I CB -0.059 38.072 38.000 0.219 0.000 1.415 375 I HN 0.503 nan 8.210 nan 0.000 0.502 376 K N 4.869 125.331 120.400 0.104 0.000 2.358 376 K HA 0.371 4.692 4.320 0.002 0.000 0.260 376 K C -0.326 176.301 176.600 0.045 0.000 0.956 376 K CA -0.474 55.845 56.287 0.053 0.000 0.834 376 K CB 2.092 34.623 32.500 0.052 0.000 1.102 376 K HN 0.491 nan 8.250 nan 0.000 0.431 377 S N 1.339 117.056 115.700 0.029 0.000 2.608 377 S HA 0.282 4.753 4.470 0.002 0.000 0.261 377 S C 1.149 175.792 174.600 0.073 0.000 1.314 377 S CA 0.159 58.404 58.200 0.076 0.000 0.992 377 S CB 0.985 64.251 63.200 0.111 0.000 0.935 377 S HN 0.704 nan 8.310 nan 0.000 0.564 378 A N 1.710 124.591 122.820 0.101 0.000 1.844 378 A HA 0.308 4.629 4.320 0.002 0.000 0.212 378 A C 0.371 178.050 177.584 0.158 0.000 1.221 378 A CA 0.645 52.745 52.037 0.105 0.000 0.607 378 A CB -0.357 18.700 19.000 0.094 0.000 0.878 378 A HN 0.746 nan 8.150 nan 0.000 0.451 379 F N -1.589 118.362 119.950 0.002 0.000 2.529 379 F HA 0.600 5.128 4.527 0.002 0.000 0.320 379 F C -0.913 174.898 175.800 0.018 0.000 1.118 379 F CA -1.462 56.534 58.000 -0.006 0.000 0.915 379 F CB 1.961 40.941 39.000 -0.033 0.000 1.161 379 F HN 0.134 nan 8.300 nan 0.000 0.445 380 L N 7.318 127.995 121.223 -0.909 0.000 1.598 380 L HA 0.033 4.374 4.340 0.002 0.000 0.671 380 L C -2.443 174.203 176.870 -0.373 0.000 1.311 380 L CA -0.087 54.242 54.840 -0.851 0.000 1.381 380 L CB -0.730 41.021 42.059 -0.513 0.000 2.249 380 L HN 0.511 nan 8.230 nan 0.000 0.992 381 P HA 0.102 nan 4.420 nan 0.000 0.258 381 P C 1.145 178.363 177.300 -0.137 0.000 1.319 381 P CA 1.058 64.061 63.100 -0.161 0.000 0.785 381 P CB 0.149 31.786 31.700 -0.106 0.000 1.252 382 T N -3.182 111.272 114.554 -0.168 0.000 3.014 382 T HA 0.426 4.777 4.350 0.002 0.000 0.250 382 T C 0.736 175.371 174.700 -0.108 0.000 1.060 382 T CA 0.596 62.621 62.100 -0.124 0.000 1.040 382 T CB 0.012 68.805 68.868 -0.124 0.000 0.971 382 T HN 0.143 nan 8.240 nan 0.000 0.497 383 G N -0.661 108.070 108.800 -0.115 0.000 2.550 383 G HA2 0.579 4.540 3.960 0.002 0.000 0.293 383 G HA3 0.579 4.540 3.960 0.002 0.000 0.293 383 G C 0.647 175.505 174.900 -0.069 0.000 1.402 383 G CA 0.010 45.051 45.100 -0.097 0.000 0.784 383 G HN 0.182 nan 8.290 nan 0.000 0.482 384 A N -0.699 122.101 122.820 -0.034 0.000 1.858 384 A HA 0.482 4.803 4.320 0.002 0.000 0.216 384 A C 0.961 178.627 177.584 0.137 0.000 1.190 384 A CA 2.241 54.293 52.037 0.026 0.000 0.617 384 A CB -0.744 18.322 19.000 0.110 0.000 0.827 384 A HN 1.623 nan 8.150 nan 0.000 0.443 385 F N -2.252 117.666 119.950 -0.053 0.000 2.894 385 F HA 0.594 5.122 4.527 0.002 0.000 0.332 385 F C -0.226 175.616 175.800 0.069 0.000 1.192 385 F CA -1.112 56.912 58.000 0.040 0.000 0.980 385 F CB 0.712 39.616 39.000 -0.160 0.000 1.448 385 F HN -0.037 nan 8.300 nan 0.000 0.514 386 K N 1.871 122.152 120.400 -0.199 0.000 2.253 386 K HA 0.469 4.790 4.320 0.002 0.000 0.273 386 K C -0.369 175.680 176.600 -0.918 0.000 1.118 386 K CA 0.303 56.371 56.287 -0.364 0.000 1.100 386 K CB -0.169 32.314 32.500 -0.028 0.000 0.932 386 K HN 0.900 nan 8.250 nan 0.000 0.433 387 A N 3.920 126.319 122.820 -0.700 0.000 2.332 387 A HA 0.291 4.612 4.320 0.002 0.000 0.258 387 A C 0.104 177.426 177.584 -0.436 0.000 1.087 387 A CA 0.074 51.687 52.037 -0.707 0.000 0.802 387 A CB 0.085 18.866 19.000 -0.364 0.000 1.042 387 A HN 0.925 nan 8.150 nan 0.000 0.489 388 D N -0.963 119.255 120.400 -0.303 0.000 2.876 388 D HA -0.152 4.490 4.640 0.002 0.000 0.196 388 D C 0.984 177.211 176.300 -0.123 0.000 1.014 388 D CA 1.629 55.552 54.000 -0.127 0.000 1.012 388 D CB -1.008 39.759 40.800 -0.055 0.000 1.080 388 D HN 0.726 nan 8.370 nan 0.000 0.438 389 R N -0.732 119.639 120.500 -0.216 0.000 2.115 389 R HA -0.016 4.325 4.340 0.002 0.000 0.230 389 R C 1.000 177.073 176.300 -0.378 0.000 1.111 389 R CA 1.152 57.047 56.100 -0.342 0.000 0.976 389 R CB -0.044 29.931 30.300 -0.541 0.000 0.870 389 R HN 0.374 nan 8.270 nan 0.000 0.445 390 Y N -0.120 120.303 120.300 0.204 0.000 2.736 390 Y HA 0.306 4.857 4.550 0.002 0.000 0.293 390 Y C -0.479 175.423 175.900 0.003 0.000 1.062 390 Y CA -0.596 57.555 58.100 0.085 0.000 1.247 390 Y CB 0.623 39.114 38.460 0.052 0.000 1.200 390 Y HN -0.342 nan 8.280 nan 0.000 0.552 391 K N 0.945 121.354 120.400 0.016 0.000 2.347 391 K HA 0.183 4.504 4.320 0.002 0.000 0.262 391 K C 0.794 177.259 176.600 -0.225 0.000 1.052 391 K CA -0.117 56.051 56.287 -0.197 0.000 0.946 391 K CB 1.348 33.605 32.500 -0.405 0.000 1.220 391 K HN 0.298 nan 8.250 nan 0.000 0.450 392 S N 1.529 117.155 115.700 -0.122 0.000 2.447 392 S HA -0.177 4.294 4.470 0.002 0.000 0.233 392 S C 0.840 175.463 174.600 0.038 0.000 1.006 392 S CA 0.606 58.795 58.200 -0.018 0.000 0.957 392 S CB -0.407 62.795 63.200 0.003 0.000 0.773 392 S HN 0.762 nan 8.310 nan 0.000 0.507 393 H N 0.929 120.014 119.070 0.024 0.000 2.971 393 H HA -0.200 4.357 4.556 0.002 0.000 0.281 393 H C 1.319 176.665 175.328 0.029 0.000 1.131 393 H CA 1.095 57.151 56.048 0.014 0.000 1.166 393 H CB -1.851 27.919 29.762 0.014 0.000 1.311 393 H HN 0.964 nan 8.280 nan 0.000 0.349 394 G N -0.531 108.330 108.800 0.102 0.000 2.184 394 G HA2 -0.245 3.716 3.960 0.002 0.000 0.206 394 G HA3 -0.245 3.716 3.960 0.002 0.000 0.206 394 G C 0.185 175.128 174.900 0.070 0.000 0.995 394 G CA 0.124 45.284 45.100 0.100 0.000 0.651 394 G HN 0.283 nan 8.290 nan 0.000 0.511 395 K N 1.390 121.840 120.400 0.084 0.000 2.378 395 K HA 0.530 4.851 4.320 0.002 0.000 0.288 395 K C 0.652 177.275 176.600 0.038 0.000 1.057 395 K CA 1.104 57.438 56.287 0.079 0.000 0.971 395 K CB 0.600 33.155 32.500 0.091 0.000 0.975 395 K HN 0.837 nan 8.250 nan 0.000 0.475 396 G N 2.329 111.134 108.800 0.008 0.000 2.427 396 G HA2 0.108 4.069 3.960 0.002 0.000 0.306 396 G HA3 0.108 4.069 3.960 0.002 0.000 0.306 396 G C -1.780 173.093 174.900 -0.045 0.000 1.280 396 G CA -0.773 44.337 45.100 0.017 0.000 0.837 396 G HN 0.357 nan 8.290 nan 0.000 0.482 397 Y N 2.224 122.500 120.300 -0.040 0.000 2.568 397 Y HA 0.239 4.789 4.550 0.002 0.000 0.338 397 Y C 1.610 177.377 175.900 -0.222 0.000 1.245 397 Y CA -0.548 57.537 58.100 -0.024 0.000 1.667 397 Y CB 0.164 38.632 38.460 0.014 0.000 1.568 397 Y HN 0.322 nan 8.280 nan 0.000 0.471 398 N N 0.917 119.348 118.700 -0.448 0.000 2.353 398 N HA -0.032 4.709 4.740 0.002 0.000 0.185 398 N C -0.402 174.528 175.510 -0.966 0.000 1.098 398 N CA 0.492 52.957 53.050 -0.976 0.000 0.872 398 N CB 0.378 37.783 38.487 -1.802 0.000 0.970 398 N HN 0.478 nan 8.380 nan 0.000 0.467 399 W N 0.110 121.176 121.300 -0.391 0.000 2.950 399 W HA 0.614 5.275 4.660 0.001 0.000 0.340 399 W C -0.010 176.215 176.519 -0.490 0.000 1.139 399 W CA -1.038 55.995 57.345 -0.520 0.000 1.188 399 W CB 1.672 30.501 29.460 -1.051 0.000 1.426 399 W HN -0.255 nan 8.180 nan 0.000 0.531 400 G N 1.522 110.428 108.800 0.178 0.000 2.682 400 G HA2 0.315 4.276 3.960 0.002 0.000 0.300 400 G HA3 0.315 4.276 3.960 0.002 0.000 0.300 400 G C -1.269 173.946 174.900 0.525 0.000 1.391 400 G CA -0.741 44.546 45.100 0.312 0.000 0.990 400 G HN 0.302 nan 8.290 nan 0.000 0.501 401 N N 0.843 119.889 118.700 0.576 0.000 2.485 401 N HA 0.187 4.928 4.740 0.002 0.000 0.243 401 N C -1.258 174.603 175.510 0.584 0.000 0.987 401 N CA -0.360 52.993 53.050 0.505 0.000 0.940 401 N CB 1.567 40.256 38.487 0.336 0.000 1.122 401 N HN 0.476 nan 8.380 nan 0.000 0.509 402 Y N 2.558 123.067 120.300 0.348 0.000 2.359 402 Y HA 0.181 4.733 4.550 0.002 0.000 0.334 402 Y C 0.142 176.109 175.900 0.111 0.000 1.058 402 Y CA -0.753 57.484 58.100 0.228 0.000 1.244 402 Y CB 0.337 38.884 38.460 0.144 0.000 1.187 402 Y HN 0.348 nan 8.280 nan 0.000 0.510 403 N N 3.979 122.436 118.700 -0.404 0.000 2.439 403 N HA 0.040 4.781 4.740 0.002 0.000 0.249 403 N C 0.453 175.336 175.510 -1.044 0.000 1.003 403 N CA 0.274 52.782 53.050 -0.902 0.000 0.942 403 N CB 1.116 39.207 38.487 -0.659 0.000 1.115 403 N HN 0.816 nan 8.380 nan 0.000 0.505 404 T N -0.002 114.003 114.554 -0.915 0.000 3.148 404 T HA 0.142 4.493 4.350 0.002 0.000 0.253 404 T C 0.821 175.300 174.700 -0.369 0.000 1.134 404 T CA 0.495 62.169 62.100 -0.710 0.000 1.051 404 T CB 0.311 68.953 68.868 -0.377 0.000 0.959 404 T HN 0.323 nan 8.240 nan 0.000 0.525 405 E N 1.789 121.778 120.200 -0.352 0.000 2.244 405 E HA 0.049 4.400 4.350 0.002 0.000 0.196 405 E C 2.303 178.816 176.600 -0.146 0.000 0.939 405 E CA 1.426 57.705 56.400 -0.202 0.000 0.884 405 E CB -0.173 29.417 29.700 -0.183 0.000 0.850 405 E HN 0.755 nan 8.360 nan 0.000 0.481 406 T N -1.649 112.804 114.554 -0.169 0.000 3.081 406 T HA 0.068 4.419 4.350 0.002 0.000 0.250 406 T C 0.609 175.291 174.700 -0.029 0.000 1.100 406 T CA -0.042 62.011 62.100 -0.078 0.000 1.038 406 T CB 0.042 68.876 68.868 -0.057 0.000 0.962 406 T HN 0.034 nan 8.240 nan 0.000 0.516 407 Q N 0.771 120.535 119.800 -0.061 0.000 2.457 407 Q HA -0.138 4.204 4.340 0.002 0.000 0.283 407 Q C -0.871 175.267 176.000 0.230 0.000 1.234 407 Q CA 0.500 56.369 55.803 0.111 0.000 0.877 407 Q CB -0.855 27.962 28.738 0.132 0.000 1.250 407 Q HN 0.447 nan 8.270 nan 0.000 0.481 408 K N 0.445 120.949 120.400 0.173 0.000 2.244 408 K HA 0.426 4.747 4.320 0.002 0.000 0.260 408 K C -0.432 176.402 176.600 0.390 0.000 0.951 408 K CA -0.640 55.791 56.287 0.241 0.000 0.826 408 K CB 2.027 34.617 32.500 0.150 0.000 1.108 408 K HN 0.239 nan 8.250 nan 0.000 0.433 409 c N 3.649 122.500 118.600 0.418 0.000 2.223 409 c HA 0.303 4.874 4.570 0.002 0.000 0.324 409 c C -0.255 174.092 174.090 0.429 0.000 1.196 409 c CA -0.459 56.136 56.329 0.443 0.000 1.628 409 c CB -1.064 41.615 42.510 0.283 0.000 2.229 409 c HN 0.707 nan 8.230 nan 0.000 0.486 410 E N 5.952 126.414 120.200 0.438 0.000 2.044 410 E HA 0.434 4.785 4.350 0.002 0.000 0.282 410 E C -0.467 176.445 176.600 0.521 0.000 1.031 410 E CA 0.173 56.832 56.400 0.431 0.000 0.824 410 E CB 0.804 30.733 29.700 0.381 0.000 1.076 410 E HN 0.670 nan 8.360 nan 0.000 0.395 411 I N 4.226 125.109 120.570 0.523 0.000 2.525 411 I HA 0.535 4.706 4.170 0.002 0.000 0.301 411 I C -0.329 176.163 176.117 0.625 0.000 0.992 411 I CA -1.012 60.571 61.300 0.472 0.000 1.162 411 I CB 0.702 38.944 38.000 0.404 0.000 1.332 411 I HN 0.436 nan 8.210 nan 0.000 0.458 412 F N 2.359 122.588 119.950 0.466 0.000 2.713 412 F HA 0.452 4.979 4.527 0.001 0.000 0.311 412 F C -0.500 175.428 175.800 0.214 0.000 1.141 412 F CA -1.088 57.113 58.000 0.336 0.000 0.939 412 F CB 0.970 40.081 39.000 0.185 0.000 1.325 412 F HN 0.424 nan 8.300 nan 0.000 0.453 413 N N 0.295 119.061 118.700 0.109 0.000 2.299 413 N HA 0.227 4.968 4.740 0.002 0.000 0.246 413 N C -1.075 174.517 175.510 0.137 0.000 1.254 413 N CA 0.226 53.239 53.050 -0.060 0.000 0.879 413 N CB 0.549 38.523 38.487 -0.855 0.000 1.214 413 N HN 0.704 nan 8.380 nan 0.000 0.510 414 V N -1.390 118.601 119.914 0.128 0.000 2.581 414 V HA 0.585 4.706 4.120 0.002 0.000 0.303 414 V C 0.239 176.023 176.094 -0.516 0.000 1.041 414 V CA -1.373 60.875 62.300 -0.087 0.000 0.907 414 V CB 1.273 33.059 31.823 -0.062 0.000 0.994 414 V HN 0.253 nan 8.190 nan 0.000 0.442 415 K N 4.366 124.429 120.400 -0.562 0.000 2.412 415 K HA 0.440 4.761 4.320 0.002 0.000 0.281 415 K C -2.461 173.802 176.600 -0.562 0.000 1.027 415 K CA -0.969 54.809 56.287 -0.848 0.000 0.989 415 K CB 0.456 32.778 32.500 -0.296 0.000 0.935 415 K HN 0.614 nan 8.250 nan 0.000 0.475 416 P HA 0.049 nan 4.420 nan 0.000 0.282 416 P C -0.331 176.874 177.300 -0.158 0.000 1.249 416 P CA -0.489 62.393 63.100 -0.364 0.000 0.806 416 P CB 1.377 32.824 31.700 -0.422 0.000 0.984 417 T N -2.082 112.424 114.554 -0.080 0.000 3.200 417 T HA 0.413 4.764 4.350 0.002 0.000 0.284 417 T C 0.451 175.127 174.700 -0.039 0.000 1.009 417 T CA -0.287 61.823 62.100 0.016 0.000 0.907 417 T CB -1.329 67.578 68.868 0.064 0.000 1.120 417 T HN 0.755 nan 8.240 nan 0.000 0.534 418 c N -0.291 118.177 118.600 -0.220 0.000 3.211 418 c HA 0.761 5.332 4.570 0.002 0.000 0.350 418 c C -2.038 171.624 174.090 -0.714 0.000 1.413 418 c CA -1.543 54.274 56.329 -0.854 0.000 1.203 418 c CB 0.516 42.437 42.510 -0.981 0.000 1.506 418 c HN 0.399 nan 8.230 nan 0.000 0.448 419 L N 1.308 121.780 121.223 -1.252 0.000 2.385 419 L HA 0.673 5.014 4.340 0.002 0.000 0.273 419 L C -0.703 175.891 176.870 -0.460 0.000 0.990 419 L CA -0.630 53.827 54.840 -0.639 0.000 0.821 419 L CB 1.702 43.496 42.059 -0.442 0.000 1.279 419 L HN 0.644 nan 8.230 nan 0.000 0.412 420 I N 2.235 122.650 120.570 -0.259 0.000 2.385 420 I HA 0.183 4.354 4.170 0.002 0.000 0.294 420 I C 0.445 176.514 176.117 -0.079 0.000 0.988 420 I CA -0.169 61.049 61.300 -0.137 0.000 1.265 420 I CB 1.276 39.189 38.000 -0.144 0.000 1.388 420 I HN 0.607 nan 8.210 nan 0.000 0.480 421 N N 5.584 124.279 118.700 -0.008 0.000 2.405 421 N HA 0.076 4.817 4.740 0.002 0.000 0.260 421 N C -0.948 174.577 175.510 0.026 0.000 1.152 421 N CA -0.049 53.012 53.050 0.019 0.000 0.948 421 N CB 0.346 38.861 38.487 0.046 0.000 1.111 421 N HN 0.552 nan 8.380 nan 0.000 0.485 422 N N 1.821 120.552 118.700 0.051 0.000 2.519 422 N HA 0.013 4.755 4.740 0.002 0.000 0.291 422 N C 0.167 175.749 175.510 0.120 0.000 1.107 422 N CA -0.430 52.685 53.050 0.108 0.000 0.904 422 N CB 1.708 40.312 38.487 0.194 0.000 1.500 422 N HN 0.554 nan 8.380 nan 0.000 0.510 423 S N 0.906 116.646 115.700 0.068 0.000 2.555 423 S HA -0.020 4.451 4.470 0.002 0.000 0.230 423 S C 1.074 175.670 174.600 -0.007 0.000 0.978 423 S CA 0.485 58.704 58.200 0.032 0.000 0.934 423 S CB 0.026 63.236 63.200 0.016 0.000 0.766 423 S HN 0.379 nan 8.310 nan 0.000 0.533 424 S N 0.129 115.811 115.700 -0.029 0.000 2.593 424 S HA 0.322 4.794 4.470 0.002 0.000 0.217 424 S C -0.467 173.897 174.600 -0.393 0.000 0.966 424 S CA -0.274 57.801 58.200 -0.209 0.000 0.914 424 S CB -0.165 62.872 63.200 -0.271 0.000 0.776 424 S HN 0.612 nan 8.310 nan 0.000 0.523 425 Y N 0.397 120.659 120.300 -0.063 0.000 2.468 425 Y HA 0.610 5.161 4.550 0.001 0.000 0.342 425 Y C -0.130 175.756 175.900 -0.023 0.000 1.021 425 Y CA -1.063 57.005 58.100 -0.053 0.000 1.079 425 Y CB 1.174 39.610 38.460 -0.040 0.000 1.226 425 Y HN -0.036 nan 8.280 nan 0.000 0.460 426 I N 2.518 123.216 120.570 0.213 0.000 2.499 426 I HA 0.531 4.703 4.170 0.002 0.000 0.288 426 I C -0.780 175.438 176.117 0.167 0.000 1.048 426 I CA -1.004 60.400 61.300 0.174 0.000 1.062 426 I CB 1.822 39.953 38.000 0.218 0.000 1.238 426 I HN 0.640 nan 8.210 nan 0.000 0.426 427 A N 4.324 127.134 122.820 -0.016 0.000 2.276 427 A HA 0.699 5.020 4.320 0.002 0.000 0.300 427 A C -0.170 177.445 177.584 0.052 0.000 1.235 427 A CA -0.247 51.663 52.037 -0.212 0.000 0.867 427 A CB 0.969 19.352 19.000 -1.029 0.000 1.137 427 A HN 0.676 nan 8.150 nan 0.000 0.527 428 T N 0.821 115.556 114.554 0.300 0.000 2.901 428 T HA 0.796 5.147 4.350 0.002 0.000 0.293 428 T C -0.144 174.795 174.700 0.399 0.000 1.084 428 T CA 0.254 62.547 62.100 0.322 0.000 1.008 428 T CB 1.588 70.590 68.868 0.224 0.000 1.170 428 T HN 1.338 nan 8.240 nan 0.000 0.509 429 T N -0.320 114.399 114.554 0.276 0.000 2.901 429 T HA 0.703 5.054 4.350 0.002 0.000 0.293 429 T C 1.430 176.147 174.700 0.028 0.000 1.084 429 T CA -0.114 62.048 62.100 0.104 0.000 1.008 429 T CB 1.141 70.077 68.868 0.114 0.000 1.170 429 T HN 0.713 nan 8.240 nan 0.000 0.509 430 A N 0.586 123.346 122.820 -0.099 0.000 2.024 430 A HA 0.132 4.453 4.320 0.002 0.000 0.220 430 A C 2.105 179.718 177.584 0.049 0.000 1.164 430 A CA 1.179 53.212 52.037 -0.006 0.000 0.643 430 A CB -1.007 17.941 19.000 -0.087 0.000 0.806 430 A HN 0.801 nan 8.150 nan 0.000 0.451 431 L N -0.221 120.998 121.223 -0.007 0.000 2.418 431 L HA 0.029 4.370 4.340 0.002 0.000 0.218 431 L C 0.711 177.702 176.870 0.202 0.000 1.125 431 L CA -0.184 54.673 54.840 0.027 0.000 0.835 431 L CB -0.173 41.852 42.059 -0.057 0.000 0.953 431 L HN 0.170 nan 8.230 nan 0.000 0.454 432 S N -1.053 114.771 115.700 0.207 0.000 2.585 432 S HA 0.039 4.510 4.470 0.002 0.000 0.273 432 S C 0.226 174.965 174.600 0.233 0.000 1.339 432 S CA -0.495 57.859 58.200 0.258 0.000 1.028 432 S CB 0.332 63.673 63.200 0.235 0.000 0.906 432 S HN 0.185 nan 8.310 nan 0.000 0.528 433 H N 4.108 123.224 119.070 0.077 0.000 3.115 433 H HA -0.024 4.533 4.556 0.002 0.000 0.324 433 H C -1.486 173.896 175.328 0.091 0.000 1.007 433 H CA -0.836 55.238 56.048 0.043 0.000 1.385 433 H CB 0.755 30.444 29.762 -0.120 0.000 1.351 433 H HN 0.365 nan 8.280 nan 0.000 0.592 434 P HA -0.104 nan 4.420 nan 0.000 0.220 434 P C 1.194 178.657 177.300 0.272 0.000 1.148 434 P CA 1.257 64.442 63.100 0.140 0.000 0.803 434 P CB 0.535 32.382 31.700 0.244 0.000 0.782 435 I N -1.635 119.152 120.570 0.362 0.000 3.812 435 I HA 0.106 4.277 4.170 0.002 0.000 0.292 435 I C 0.901 177.138 176.117 0.200 0.000 1.206 435 I CA -0.028 61.426 61.300 0.257 0.000 1.370 435 I CB 0.057 38.151 38.000 0.157 0.000 1.328 435 I HN -0.231 nan 8.210 nan 0.000 0.453 436 E N 2.150 122.476 120.200 0.211 0.000 2.415 436 E HA 0.200 4.551 4.350 0.002 0.000 0.263 436 E C -0.683 175.947 176.600 0.051 0.000 0.995 436 E CA -0.038 56.355 56.400 -0.012 0.000 0.915 436 E CB 1.124 30.659 29.700 -0.274 0.000 0.951 436 E HN 0.116 nan 8.360 nan 0.000 0.449 437 V N 0.370 120.306 119.914 0.037 0.000 2.823 437 V HA 0.622 4.743 4.120 0.002 0.000 0.312 437 V C -0.466 175.656 176.094 0.048 0.000 1.072 437 V CA -0.847 61.491 62.300 0.063 0.000 0.937 437 V CB 1.817 33.685 31.823 0.076 0.000 1.013 437 V HN 0.824 nan 8.190 nan 0.000 0.430 438 E N 0.000 120.240 120.200 0.067 0.000 2.725 438 E HA 0.000 4.351 4.350 0.002 0.000 0.291 438 E CA 0.000 56.439 56.400 0.065 0.000 0.976 438 E CB 0.000 29.745 29.700 0.074 0.000 0.812 438 E HN 0.000 nan 8.360 nan 0.000 0.440