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 2r1b_1_A DATA FIRST_RESID 80 DATA SEQUENCE GGHAGTTYIF SKGGGQITYK WPPNDRPSTR ADRLAIGFST VQKEAVLVRV DATA SEQUENCE DSSSGLGDYL ELHIHQGKIG VKFNVGTDDI AIEESNAIIN DGKYHVVRFT DATA SEQUENCE RSGGNATLQV DSWPVIERYX XXXXXXXXXX XXXXXXPYRL GRVVDEWLLD DATA SEQUENCE KGRQLTIFNS QATIIIGGKE QGQPFQGQLS GLYYNGLKVL NMAAENDANI DATA SEQUENCE AIVGNVRLVG EVPSS 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 80 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 80 G C 0.000 174.650 174.900 -0.417 0.000 0.946 80 G CA 0.000 44.991 45.100 -0.182 0.000 0.502 81 G N -1.757 106.671 108.800 -0.621 0.000 3.251 81 G HA2 0.546 4.506 3.960 0.001 0.000 0.248 81 G HA3 0.546 4.506 3.960 0.001 0.000 0.248 81 G C -0.942 173.178 174.900 -1.301 0.000 1.320 81 G CA -0.663 43.818 45.100 -1.030 0.000 0.982 81 G HN 0.571 nan 8.290 nan 0.000 0.575 82 H N 0.414 119.054 119.070 -0.716 0.000 3.107 82 H HA 0.369 4.926 4.556 0.001 0.000 0.301 82 H C 0.401 175.627 175.328 -0.170 0.000 0.981 82 H CA 0.867 56.752 56.048 -0.271 0.000 1.443 82 H CB 0.600 30.357 29.762 -0.008 0.000 1.479 82 H HN 0.582 nan 8.280 nan 0.000 0.564 83 A N 2.952 125.783 122.820 0.018 0.000 2.365 83 A HA 0.634 4.955 4.320 0.001 0.000 0.318 83 A C 0.799 178.420 177.584 0.060 0.000 1.091 83 A CA 0.096 52.140 52.037 0.010 0.000 0.763 83 A CB 1.388 20.373 19.000 -0.025 0.000 1.248 83 A HN 0.929 nan 8.150 nan 0.000 0.442 84 G N 0.647 109.468 108.800 0.036 0.000 2.552 84 G HA2 -0.123 3.838 3.960 0.001 0.000 0.265 84 G HA3 -0.123 3.838 3.960 0.001 0.000 0.265 84 G C 0.239 175.166 174.900 0.044 0.000 1.234 84 G CA 0.022 45.146 45.100 0.040 0.000 0.944 84 G HN 1.564 nan 8.290 nan 0.000 0.568 85 T N 1.201 115.789 114.554 0.057 0.000 2.829 85 T HA 0.474 4.825 4.350 0.001 0.000 0.293 85 T C 0.495 175.243 174.700 0.080 0.000 0.970 85 T CA 1.443 63.569 62.100 0.044 0.000 1.168 85 T CB 0.786 69.704 68.868 0.084 0.000 0.911 85 T HN 1.078 nan 8.240 nan 0.000 0.535 86 T N 3.355 117.898 114.554 -0.017 0.000 2.886 86 T HA 0.602 4.953 4.350 0.001 0.000 0.292 86 T C -1.586 173.050 174.700 -0.107 0.000 1.012 86 T CA -0.642 61.471 62.100 0.022 0.000 0.982 86 T CB 0.639 69.503 68.868 -0.006 0.000 1.018 86 T HN 0.460 nan 8.240 nan 0.000 0.451 87 Y N 2.911 123.250 120.300 0.066 0.000 2.485 87 Y HA 0.672 5.223 4.550 0.001 0.000 0.345 87 Y C 0.047 175.998 175.900 0.085 0.000 0.998 87 Y CA -1.030 57.084 58.100 0.024 0.000 1.059 87 Y CB 1.825 40.271 38.460 -0.024 0.000 1.234 87 Y HN 0.646 nan 8.280 nan 0.000 0.461 88 I N 3.318 123.970 120.570 0.137 0.000 2.377 88 I HA 0.455 4.625 4.170 0.001 0.000 0.293 88 I C -1.658 174.507 176.117 0.079 0.000 0.987 88 I CA -0.618 60.791 61.300 0.181 0.000 1.185 88 I CB 0.507 38.559 38.000 0.087 0.000 1.341 88 I HN 0.384 nan 8.210 nan 0.000 0.455 89 F N 5.829 125.891 119.950 0.187 0.000 2.404 89 F HA 0.502 5.029 4.527 0.001 0.000 0.354 89 F C 0.370 176.206 175.800 0.059 0.000 1.122 89 F CA -0.224 57.868 58.000 0.154 0.000 1.080 89 F CB 1.584 40.745 39.000 0.268 0.000 1.131 89 F HN 0.335 nan 8.300 nan 0.000 0.471 90 S N 1.066 116.861 115.700 0.157 0.000 2.715 90 S HA 0.832 5.303 4.470 0.001 0.000 0.307 90 S C 0.572 175.212 174.600 0.067 0.000 1.119 90 S CA -0.341 57.908 58.200 0.083 0.000 0.937 90 S CB 1.734 64.963 63.200 0.048 0.000 1.150 90 S HN 0.888 nan 8.310 nan 0.000 0.521 91 K N 0.370 120.792 120.400 0.038 0.000 1.824 91 K HA -0.262 4.058 4.320 0.001 0.000 0.120 91 K C 1.616 178.238 176.600 0.037 0.000 1.268 91 K CA 2.052 58.357 56.287 0.030 0.000 0.420 91 K CB -2.220 30.296 32.500 0.027 0.000 0.586 91 K HN 1.604 nan 8.250 nan 0.000 0.907 92 G N 0.750 109.572 108.800 0.038 0.000 2.586 92 G HA2 0.452 4.413 3.960 0.001 0.000 0.215 92 G HA3 0.452 4.413 3.960 0.001 0.000 0.215 92 G C 1.802 176.743 174.900 0.069 0.000 1.128 92 G CA 1.646 46.772 45.100 0.043 0.000 0.774 92 G HN 2.564 nan 8.290 nan 0.000 0.543 93 G N -1.878 106.981 108.800 0.099 0.000 2.782 93 G HA2 0.440 4.401 3.960 0.001 0.000 0.228 93 G HA3 0.440 4.401 3.960 0.001 0.000 0.228 93 G C 0.167 175.167 174.900 0.166 0.000 1.372 93 G CA -0.255 44.950 45.100 0.174 0.000 0.862 93 G HN 1.647 nan 8.290 nan 0.000 0.547 94 G N -1.796 107.162 108.800 0.263 0.000 2.489 94 G HA2 0.788 4.749 3.960 0.001 0.000 0.305 94 G HA3 0.788 4.749 3.960 0.001 0.000 0.305 94 G C -1.187 173.883 174.900 0.283 0.000 1.311 94 G CA 0.721 45.931 45.100 0.184 0.000 0.813 94 G HN 1.323 nan 8.290 nan 0.000 0.480 95 Q N -0.822 119.083 119.800 0.174 0.000 2.320 95 Q HA 0.618 4.959 4.340 0.001 0.000 0.272 95 Q C -1.756 174.290 176.000 0.077 0.000 1.023 95 Q CA -0.653 55.254 55.803 0.174 0.000 0.855 95 Q CB 2.324 31.116 28.738 0.089 0.000 1.367 95 Q HN 0.545 nan 8.270 nan 0.000 0.406 96 I N 2.412 123.030 120.570 0.080 0.000 2.406 96 I HA 0.441 4.611 4.170 0.001 0.000 0.290 96 I C -0.692 175.420 176.117 -0.008 0.000 0.999 96 I CA -0.581 60.703 61.300 -0.027 0.000 1.124 96 I CB 2.261 40.193 38.000 -0.112 0.000 1.289 96 I HN 0.509 nan 8.210 nan 0.000 0.441 97 T N 5.161 119.703 114.554 -0.020 0.000 2.809 97 T HA 0.298 4.649 4.350 0.001 0.000 0.284 97 T C -1.004 173.681 174.700 -0.025 0.000 0.992 97 T CA -0.409 61.680 62.100 -0.018 0.000 0.957 97 T CB 0.705 69.557 68.868 -0.026 0.000 0.942 97 T HN 0.280 nan 8.240 nan 0.000 0.439 98 Y N 3.328 123.526 120.300 -0.170 0.000 2.326 98 Y HA 0.521 5.072 4.550 0.001 0.000 0.337 98 Y C 0.079 175.808 175.900 -0.284 0.000 1.023 98 Y CA -0.766 57.173 58.100 -0.269 0.000 1.143 98 Y CB 0.735 38.955 38.460 -0.399 0.000 1.183 98 Y HN 0.418 nan 8.280 nan 0.000 0.485 99 K N 7.290 127.176 120.400 -0.856 0.000 2.394 99 K HA 0.190 4.511 4.320 0.001 0.000 0.260 99 K C -1.083 175.105 176.600 -0.688 0.000 0.967 99 K CA -0.581 55.384 56.287 -0.537 0.000 0.855 99 K CB 0.696 33.043 32.500 -0.255 0.000 1.101 99 K HN 0.681 nan 8.250 nan 0.000 0.433 100 W N 4.337 125.404 121.300 -0.388 0.000 2.210 100 W HA 0.115 4.776 4.660 0.001 0.000 0.330 100 W C -1.947 174.480 176.519 -0.154 0.000 1.334 100 W CA -1.662 55.551 57.345 -0.220 0.000 1.227 100 W CB 0.326 29.765 29.460 -0.035 0.000 1.178 100 W HN 0.412 nan 8.180 nan 0.000 0.560 101 P HA -0.041 nan 4.420 nan 0.000 0.265 101 P C -1.742 175.609 177.300 0.084 0.000 1.187 101 P CA -0.296 62.841 63.100 0.062 0.000 0.766 101 P CB 0.083 31.819 31.700 0.060 0.000 0.820 102 P HA -0.207 nan 4.420 nan 0.000 0.217 102 P C 0.832 178.144 177.300 0.019 0.000 1.151 102 P CA 1.590 64.709 63.100 0.031 0.000 0.849 102 P CB -0.055 31.654 31.700 0.016 0.000 0.787 103 N N -1.188 117.525 118.700 0.022 0.000 2.461 103 N HA -0.044 4.696 4.740 0.001 0.000 0.188 103 N C 0.286 175.800 175.510 0.008 0.000 1.134 103 N CA 0.807 53.863 53.050 0.010 0.000 0.878 103 N CB -0.230 38.265 38.487 0.012 0.000 0.972 103 N HN 0.139 nan 8.380 nan 0.000 0.456 104 D N -0.264 120.154 120.400 0.029 0.000 2.440 104 D HA 0.100 4.741 4.640 0.001 0.000 0.216 104 D C -0.022 176.236 176.300 -0.069 0.000 1.150 104 D CA -0.118 53.904 54.000 0.036 0.000 0.832 104 D CB 0.454 41.338 40.800 0.140 0.000 0.992 104 D HN 0.072 nan 8.370 nan 0.000 0.502 105 R N 2.357 122.775 120.500 -0.137 0.000 2.421 105 R HA 0.175 4.515 4.340 0.001 0.000 0.305 105 R C -2.102 173.934 176.300 -0.440 0.000 1.039 105 R CA -0.820 55.051 56.100 -0.381 0.000 1.003 105 R CB 0.164 30.320 30.300 -0.240 0.000 0.959 105 R HN 0.049 nan 8.270 nan 0.000 0.427 106 P HA 0.113 nan 4.420 nan 0.000 0.277 106 P C -0.899 176.165 177.300 -0.392 0.000 1.240 106 P CA -0.447 62.374 63.100 -0.465 0.000 0.798 106 P CB 1.316 32.720 31.700 -0.492 0.000 0.979 107 S N 0.476 116.034 115.700 -0.237 0.000 2.659 107 S HA 0.495 4.966 4.470 0.001 0.000 0.312 107 S C -0.251 174.290 174.600 -0.097 0.000 1.114 107 S CA -0.498 57.612 58.200 -0.150 0.000 1.063 107 S CB 0.918 64.069 63.200 -0.082 0.000 0.996 107 S HN 0.620 nan 8.310 nan 0.000 0.478 108 T N 0.405 114.924 114.554 -0.058 0.000 2.829 108 T HA 0.488 4.838 4.350 0.001 0.000 0.280 108 T C 0.799 175.520 174.700 0.035 0.000 0.999 108 T CA -1.058 61.026 62.100 -0.026 0.000 0.983 108 T CB 1.581 70.417 68.868 -0.053 0.000 0.968 108 T HN 0.434 nan 8.240 nan 0.000 0.446 109 R N 1.093 121.599 120.500 0.010 0.000 2.153 109 R HA 0.346 4.687 4.340 0.001 0.000 0.218 109 R C 0.826 177.128 176.300 0.004 0.000 1.072 109 R CA 0.711 56.820 56.100 0.015 0.000 0.990 109 R CB 0.091 30.392 30.300 0.002 0.000 0.889 109 R HN 0.800 nan 8.270 nan 0.000 0.452 110 A N 0.945 123.758 122.820 -0.010 0.000 2.449 110 A HA 0.484 4.804 4.320 0.001 0.000 0.302 110 A C -1.632 175.931 177.584 -0.034 0.000 1.048 110 A CA -0.918 51.098 52.037 -0.036 0.000 0.708 110 A CB 1.630 20.602 19.000 -0.047 0.000 1.274 110 A HN -0.058 nan 8.150 nan 0.000 0.410 111 D N 0.623 121.000 120.400 -0.039 0.000 2.671 111 D HA 0.626 5.267 4.640 0.001 0.000 0.232 111 D C -0.828 175.462 176.300 -0.016 0.000 1.114 111 D CA -0.259 53.744 54.000 0.005 0.000 0.858 111 D CB 1.963 42.897 40.800 0.223 0.000 1.544 111 D HN 0.524 nan 8.370 nan 0.000 0.471 112 R N 0.676 121.199 120.500 0.038 0.000 2.538 112 R HA 0.588 4.929 4.340 0.001 0.000 0.292 112 R C -1.373 175.107 176.300 0.300 0.000 1.008 112 R CA -0.893 55.280 56.100 0.122 0.000 0.896 112 R CB 2.176 32.547 30.300 0.118 0.000 1.187 112 R HN 0.227 nan 8.270 nan 0.000 0.440 113 L N 2.067 123.521 121.223 0.384 0.000 2.438 113 L HA 0.845 5.186 4.340 0.001 0.000 0.270 113 L C -1.516 175.552 176.870 0.331 0.000 0.972 113 L CA -0.254 54.856 54.840 0.450 0.000 0.831 113 L CB 2.067 44.424 42.059 0.496 0.000 1.273 113 L HN 0.807 nan 8.230 nan 0.000 0.405 114 A N 5.568 128.572 122.820 0.306 0.000 2.435 114 A HA 0.913 5.234 4.320 0.001 0.000 0.304 114 A C -1.453 176.253 177.584 0.203 0.000 1.064 114 A CA -0.497 51.669 52.037 0.215 0.000 0.727 114 A CB 1.410 20.500 19.000 0.151 0.000 1.284 114 A HN 0.850 nan 8.150 nan 0.000 0.415 115 I N 0.261 120.937 120.570 0.177 0.000 2.908 115 I HA 0.642 4.812 4.170 0.001 0.000 0.300 115 I C -0.037 176.194 176.117 0.190 0.000 1.385 115 I CA -0.579 60.831 61.300 0.183 0.000 1.004 115 I CB 2.262 40.346 38.000 0.139 0.000 1.309 115 I HN 0.879 nan 8.210 nan 0.000 0.449 116 G N 4.323 113.250 108.800 0.212 0.000 2.388 116 G HA2 0.685 4.646 3.960 0.001 0.000 0.330 116 G HA3 0.685 4.646 3.960 0.001 0.000 0.330 116 G C -1.427 173.654 174.900 0.303 0.000 1.142 116 G CA -0.381 44.764 45.100 0.075 0.000 0.908 116 G HN 0.592 nan 8.290 nan 0.000 0.473 117 F N 0.138 120.098 119.950 0.017 0.000 2.662 117 F HA 0.838 5.365 4.527 0.001 0.000 0.312 117 F C -0.473 175.527 175.800 0.332 0.000 1.113 117 F CA -1.411 56.762 58.000 0.289 0.000 0.951 117 F CB 1.900 40.986 39.000 0.143 0.000 1.344 117 F HN 0.661 nan 8.300 nan 0.000 0.462 118 S N 0.703 116.827 115.700 0.706 0.000 2.546 118 S HA 0.803 5.273 4.470 0.001 0.000 0.272 118 S C -1.053 173.868 174.600 0.534 0.000 1.140 118 S CA -0.293 58.205 58.200 0.496 0.000 0.920 118 S CB 1.553 65.009 63.200 0.426 0.000 1.083 118 S HN 1.343 nan 8.310 nan 0.000 0.476 119 T N -0.205 114.593 114.554 0.407 0.000 2.775 119 T HA 0.463 4.814 4.350 0.001 0.000 0.320 119 T C -0.093 174.700 174.700 0.156 0.000 1.597 119 T CA 0.025 62.233 62.100 0.180 0.000 1.022 119 T CB 1.173 70.099 68.868 0.096 0.000 1.485 119 T HN 1.657 nan 8.240 nan 0.000 0.494 120 V N 0.345 120.296 119.914 0.061 0.000 3.483 120 V HA 0.469 4.589 4.120 0.001 0.000 0.301 120 V C 0.608 176.724 176.094 0.036 0.000 1.389 120 V CA -0.054 62.284 62.300 0.063 0.000 1.101 120 V CB -0.538 31.311 31.823 0.043 0.000 0.971 120 V HN 0.769 nan 8.190 nan 0.000 0.434 121 Q N 1.205 121.012 119.800 0.012 0.000 2.332 121 Q HA 0.256 4.596 4.340 0.001 0.000 0.263 121 Q C 0.769 176.783 176.000 0.024 0.000 0.979 121 Q CA -0.203 55.600 55.803 -0.001 0.000 0.885 121 Q CB 1.173 29.891 28.738 -0.035 0.000 1.218 121 Q HN 0.270 nan 8.270 nan 0.000 0.405 122 K N 1.517 121.921 120.400 0.007 0.000 2.217 122 K HA -0.071 4.250 4.320 0.001 0.000 0.202 122 K C 0.189 176.788 176.600 -0.001 0.000 1.051 122 K CA 0.990 57.274 56.287 -0.006 0.000 0.952 122 K CB 0.305 32.786 32.500 -0.031 0.000 0.736 122 K HN 0.613 nan 8.250 nan 0.000 0.453 123 E N -0.726 119.483 120.200 0.015 0.000 2.290 123 E HA 0.512 4.863 4.350 0.001 0.000 0.274 123 E C -1.910 174.716 176.600 0.043 0.000 0.889 123 E CA -0.565 55.858 56.400 0.037 0.000 0.760 123 E CB 1.946 31.670 29.700 0.039 0.000 1.206 123 E HN 0.084 nan 8.360 nan 0.000 0.419 124 A N 2.542 125.400 122.820 0.063 0.000 2.590 124 A HA 0.472 4.792 4.320 0.001 0.000 0.294 124 A C -1.716 175.915 177.584 0.078 0.000 1.046 124 A CA -0.611 51.478 52.037 0.087 0.000 0.684 124 A CB 1.406 20.513 19.000 0.178 0.000 1.279 124 A HN 0.312 nan 8.150 nan 0.000 0.415 125 V N 2.415 122.361 119.914 0.054 0.000 2.427 125 V HA 0.354 4.474 4.120 0.001 0.000 0.286 125 V C 0.466 176.517 176.094 -0.073 0.000 1.034 125 V CA -0.120 62.190 62.300 0.016 0.000 0.893 125 V CB 1.208 33.034 31.823 0.005 0.000 0.982 125 V HN 0.851 nan 8.190 nan 0.000 0.452 126 L N 5.329 126.446 121.223 -0.178 0.000 2.262 126 L HA 0.323 4.663 4.340 0.001 0.000 0.197 126 L C 0.285 176.978 176.870 -0.295 0.000 1.073 126 L CA 1.178 55.786 54.840 -0.387 0.000 0.800 126 L CB 0.169 41.927 42.059 -0.502 0.000 0.987 126 L HN 0.457 nan 8.230 nan 0.000 0.470 127 V N -0.471 119.323 119.914 -0.200 0.000 2.760 127 V HA 0.520 4.640 4.120 0.001 0.000 0.309 127 V C -0.712 175.322 176.094 -0.100 0.000 1.077 127 V CA -0.793 61.417 62.300 -0.149 0.000 0.910 127 V CB 2.499 34.233 31.823 -0.149 0.000 1.008 127 V HN 0.196 nan 8.190 nan 0.000 0.424 128 R N 2.563 123.025 120.500 -0.063 0.000 2.621 128 R HA 0.809 5.149 4.340 0.001 0.000 0.284 128 R C -1.995 174.316 176.300 0.019 0.000 0.998 128 R CA -0.440 55.657 56.100 -0.005 0.000 0.895 128 R CB 2.309 32.621 30.300 0.020 0.000 1.195 128 R HN 0.541 nan 8.270 nan 0.000 0.450 129 V N 4.036 123.998 119.914 0.080 0.000 2.398 129 V HA 0.369 4.490 4.120 0.001 0.000 0.286 129 V C -0.418 175.898 176.094 0.370 0.000 1.026 129 V CA -0.568 61.836 62.300 0.173 0.000 0.868 129 V CB 1.605 33.488 31.823 0.099 0.000 0.982 129 V HN 0.770 nan 8.190 nan 0.000 0.443 130 D N 2.264 122.847 120.400 0.305 0.000 2.350 130 D HA 0.432 5.072 4.640 0.001 0.000 0.245 130 D C -0.012 176.459 176.300 0.284 0.000 1.036 130 D CA -0.128 54.060 54.000 0.313 0.000 0.848 130 D CB 2.442 43.351 40.800 0.181 0.000 1.307 130 D HN 0.635 nan 8.370 nan 0.000 0.469 131 S N 0.616 116.514 115.700 0.330 0.000 2.608 131 S HA 0.272 4.742 4.470 0.001 0.000 0.261 131 S C 0.560 175.233 174.600 0.122 0.000 1.314 131 S CA -0.717 57.601 58.200 0.197 0.000 0.992 131 S CB 0.733 64.083 63.200 0.250 0.000 0.935 131 S HN 0.360 nan 8.310 nan 0.000 0.564 132 S N 1.516 117.258 115.700 0.070 0.000 2.587 132 S HA 0.290 4.761 4.470 0.001 0.000 0.260 132 S C 0.624 175.257 174.600 0.054 0.000 1.353 132 S CA -0.396 57.836 58.200 0.054 0.000 0.995 132 S CB -0.061 63.156 63.200 0.028 0.000 0.912 132 S HN 1.045 nan 8.310 nan 0.000 0.568 133 S N 0.039 115.764 115.700 0.040 0.000 2.572 133 S HA 0.500 4.971 4.470 0.001 0.000 0.279 133 S C 1.286 175.904 174.600 0.030 0.000 1.341 133 S CA -0.198 58.023 58.200 0.034 0.000 1.043 133 S CB 0.285 63.499 63.200 0.023 0.000 0.887 133 S HN 1.835 nan 8.310 nan 0.000 0.516 134 G N 1.457 110.274 108.800 0.029 0.000 2.195 134 G HA2 -0.206 3.755 3.960 0.001 0.000 0.246 134 G HA3 -0.206 3.755 3.960 0.001 0.000 0.246 134 G C -0.130 174.790 174.900 0.033 0.000 0.984 134 G CA 0.212 45.326 45.100 0.024 0.000 0.633 134 G HN 0.775 nan 8.290 nan 0.000 0.525 135 L N -0.021 121.231 121.223 0.049 0.000 2.344 135 L HA 0.694 5.034 4.340 0.001 0.000 0.272 135 L C 1.636 178.561 176.870 0.092 0.000 1.035 135 L CA -0.217 54.663 54.840 0.066 0.000 0.807 135 L CB 1.702 43.806 42.059 0.074 0.000 1.237 135 L HN 0.083 nan 8.230 nan 0.000 0.442 136 G N -0.561 108.299 108.800 0.100 0.000 2.796 136 G HA2 0.006 3.966 3.960 0.001 0.000 0.210 136 G HA3 0.006 3.966 3.960 0.001 0.000 0.210 136 G C 0.165 175.179 174.900 0.190 0.000 1.146 136 G CA -0.161 45.013 45.100 0.124 0.000 0.779 136 G HN 0.546 nan 8.290 nan 0.000 0.535 137 D N 0.137 120.640 120.400 0.172 0.000 2.372 137 D HA 0.464 5.105 4.640 0.001 0.000 0.243 137 D C -0.222 176.184 176.300 0.176 0.000 1.121 137 D CA 0.342 54.396 54.000 0.089 0.000 0.898 137 D CB 0.883 41.740 40.800 0.095 0.000 1.202 137 D HN 0.455 nan 8.370 nan 0.000 0.428 138 Y N -0.788 119.361 120.300 -0.251 0.000 2.713 138 Y HA 0.591 5.141 4.550 0.001 0.000 0.335 138 Y C -2.349 173.370 175.900 -0.302 0.000 1.222 138 Y CA -1.509 56.504 58.100 -0.145 0.000 1.061 138 Y CB 0.889 39.348 38.460 -0.002 0.000 1.314 138 Y HN 0.241 nan 8.280 nan 0.000 0.453 139 L N 2.098 123.330 121.223 0.014 0.000 2.464 139 L HA 0.685 5.026 4.340 0.001 0.000 0.266 139 L C -1.572 175.350 176.870 0.087 0.000 0.965 139 L CA -0.506 54.288 54.840 -0.077 0.000 0.833 139 L CB 2.253 44.283 42.059 -0.048 0.000 1.296 139 L HN 0.918 nan 8.230 nan 0.000 0.405 140 E N 4.007 124.226 120.200 0.031 0.000 2.275 140 E HA 0.518 4.868 4.350 0.001 0.000 0.270 140 E C -2.086 174.399 176.600 -0.192 0.000 0.882 140 E CA -0.853 55.555 56.400 0.013 0.000 0.758 140 E CB 2.090 31.895 29.700 0.175 0.000 1.195 140 E HN 0.663 nan 8.360 nan 0.000 0.419 141 L N 6.336 127.433 121.223 -0.210 0.000 2.305 141 L HA 0.488 4.828 4.340 0.001 0.000 0.284 141 L C -1.082 175.657 176.870 -0.220 0.000 1.013 141 L CA -0.078 54.578 54.840 -0.307 0.000 0.819 141 L CB 0.867 42.784 42.059 -0.237 0.000 1.227 141 L HN 0.668 nan 8.230 nan 0.000 0.417 142 H N 3.374 122.365 119.070 -0.131 0.000 2.960 142 H HA 0.622 5.179 4.556 0.001 0.000 0.338 142 H C -1.330 173.939 175.328 -0.099 0.000 1.261 142 H CA -1.252 54.729 56.048 -0.111 0.000 1.136 142 H CB 1.626 31.348 29.762 -0.067 0.000 1.875 142 H HN 0.496 nan 8.280 nan 0.000 0.550 143 I N 1.300 121.974 120.570 0.172 0.000 2.465 143 I HA 0.214 4.384 4.170 0.001 0.000 0.291 143 I C -1.040 175.173 176.117 0.162 0.000 1.014 143 I CA -0.401 60.969 61.300 0.116 0.000 1.093 143 I CB 1.780 39.798 38.000 0.029 0.000 1.267 143 I HN 0.587 nan 8.210 nan 0.000 0.431 144 H N 5.259 124.353 119.070 0.040 0.000 2.782 144 H HA 0.292 4.849 4.556 0.001 0.000 0.347 144 H C -0.780 174.545 175.328 -0.004 0.000 1.038 144 H CA -0.547 55.490 56.048 -0.019 0.000 1.255 144 H CB 1.236 30.960 29.762 -0.063 0.000 1.623 144 H HN 0.574 nan 8.280 nan 0.000 0.525 145 Q N 3.549 123.101 119.800 -0.414 0.000 2.457 145 Q HA -0.234 4.107 4.340 0.001 0.000 0.283 145 Q C 0.872 176.800 176.000 -0.120 0.000 1.234 145 Q CA 1.095 56.718 55.803 -0.300 0.000 0.877 145 Q CB -1.604 26.904 28.738 -0.384 0.000 1.250 145 Q HN 1.275 nan 8.270 nan 0.000 0.481 146 G N -0.799 107.969 108.800 -0.054 0.000 2.148 146 G HA2 -0.304 3.657 3.960 0.001 0.000 0.254 146 G HA3 -0.304 3.657 3.960 0.001 0.000 0.254 146 G C -0.172 174.735 174.900 0.011 0.000 0.981 146 G CA 0.544 45.642 45.100 -0.002 0.000 0.670 146 G HN 0.151 nan 8.290 nan 0.000 0.528 147 K N 0.236 120.646 120.400 0.016 0.000 2.270 147 K HA 0.625 4.946 4.320 0.001 0.000 0.255 147 K C 0.306 176.941 176.600 0.059 0.000 0.936 147 K CA -1.083 55.221 56.287 0.029 0.000 0.809 147 K CB 2.283 34.798 32.500 0.024 0.000 1.131 147 K HN 0.587 nan 8.250 nan 0.000 0.427 148 I N -1.257 119.340 120.570 0.044 0.000 2.519 148 I HA 0.636 4.807 4.170 0.001 0.000 0.287 148 I C 0.241 176.369 176.117 0.019 0.000 1.047 148 I CA 0.481 61.788 61.300 0.012 0.000 1.381 148 I CB 1.357 39.354 38.000 -0.006 0.000 1.417 148 I HN 0.618 nan 8.210 nan 0.000 0.540 149 G N 4.766 113.533 108.800 -0.055 0.000 2.649 149 G HA2 0.682 4.643 3.960 0.001 0.000 0.290 149 G HA3 0.682 4.643 3.960 0.001 0.000 0.290 149 G C -1.326 173.300 174.900 -0.456 0.000 1.426 149 G CA -0.254 44.769 45.100 -0.128 0.000 0.794 149 G HN 1.367 nan 8.290 nan 0.000 0.483 150 V N -2.325 117.380 119.914 -0.348 0.000 2.962 150 V HA 0.928 5.049 4.120 0.001 0.000 0.313 150 V C -0.761 175.195 176.094 -0.230 0.000 1.099 150 V CA -1.208 60.822 62.300 -0.450 0.000 0.971 150 V CB 1.938 33.456 31.823 -0.508 0.000 1.028 150 V HN 0.974 nan 8.190 nan 0.000 0.430 151 K N 2.594 122.907 120.400 -0.145 0.000 2.427 151 K HA 0.795 5.115 4.320 0.001 0.000 0.252 151 K C -1.742 174.811 176.600 -0.080 0.000 0.931 151 K CA -0.604 55.666 56.287 -0.027 0.000 0.793 151 K CB 2.313 34.926 32.500 0.187 0.000 1.211 151 K HN 0.946 nan 8.250 nan 0.000 0.426 152 F N 0.323 120.041 119.950 -0.387 0.000 2.662 152 F HA 0.583 5.111 4.527 0.001 0.000 0.312 152 F C -1.592 173.758 175.800 -0.750 0.000 1.113 152 F CA -0.984 56.563 58.000 -0.754 0.000 0.951 152 F CB 1.589 40.294 39.000 -0.492 0.000 1.344 152 F HN 0.393 nan 8.300 nan 0.000 0.462 153 N N 0.921 119.186 118.700 -0.725 0.000 2.425 153 N HA 0.452 5.193 4.740 0.001 0.000 0.289 153 N C -0.747 174.617 175.510 -0.243 0.000 1.074 153 N CA -0.416 52.397 53.050 -0.396 0.000 0.905 153 N CB 2.543 40.857 38.487 -0.287 0.000 1.586 153 N HN 0.945 nan 8.380 nan 0.000 0.490 154 V N 0.482 120.354 119.914 -0.070 0.000 3.253 154 V HA 0.632 4.753 4.120 0.001 0.000 0.320 154 V C 0.925 177.024 176.094 0.008 0.000 1.442 154 V CA 0.634 62.910 62.300 -0.041 0.000 1.097 154 V CB 0.377 32.210 31.823 0.017 0.000 1.008 154 V HN 0.788 nan 8.190 nan 0.000 0.463 155 G N -0.969 107.829 108.800 -0.003 0.000 3.658 155 G HA2 -0.032 3.928 3.960 0.001 0.000 0.220 155 G HA3 -0.032 3.928 3.960 0.001 0.000 0.220 155 G C 0.271 175.174 174.900 0.005 0.000 0.917 155 G CA 0.512 45.619 45.100 0.013 0.000 0.865 155 G HN 0.381 nan 8.290 nan 0.000 0.652 156 T N 0.275 114.823 114.554 -0.010 0.000 2.709 156 T HA 0.415 4.765 4.350 0.001 0.000 0.174 156 T C -0.490 174.192 174.700 -0.031 0.000 0.774 156 T CA 0.334 62.425 62.100 -0.016 0.000 1.309 156 T CB 0.472 69.331 68.868 -0.015 0.000 2.586 156 T HN 0.069 nan 8.240 nan 0.000 0.401 157 D N 1.554 121.920 120.400 -0.056 0.000 2.272 157 D HA 0.477 5.118 4.640 0.001 0.000 0.247 157 D C -1.070 175.151 176.300 -0.131 0.000 0.990 157 D CA -0.443 53.514 54.000 -0.071 0.000 0.931 157 D CB 1.014 41.774 40.800 -0.066 0.000 1.195 157 D HN 0.164 nan 8.370 nan 0.000 0.477 158 D N 0.194 120.524 120.400 -0.116 0.000 2.389 158 D HA 0.269 4.909 4.640 0.001 0.000 0.247 158 D C -0.137 175.995 176.300 -0.280 0.000 1.128 158 D CA 0.280 54.172 54.000 -0.180 0.000 0.884 158 D CB 0.663 41.433 40.800 -0.051 0.000 1.194 158 D HN 0.161 nan 8.370 nan 0.000 0.441 159 I N 1.359 121.615 120.570 -0.523 0.000 2.509 159 I HA 0.609 4.780 4.170 0.001 0.000 0.293 159 I C -0.341 175.483 176.117 -0.489 0.000 1.020 159 I CA -0.926 60.023 61.300 -0.585 0.000 1.088 159 I CB 1.931 39.333 38.000 -0.997 0.000 1.267 159 I HN 0.305 nan 8.210 nan 0.000 0.430 160 A N 7.287 129.968 122.820 -0.232 0.000 2.393 160 A HA 0.928 5.249 4.320 0.001 0.000 0.306 160 A C -0.994 176.580 177.584 -0.017 0.000 1.050 160 A CA -0.433 51.546 52.037 -0.096 0.000 0.724 160 A CB 1.254 20.230 19.000 -0.040 0.000 1.248 160 A HN 0.644 nan 8.150 nan 0.000 0.424 161 I N 1.073 121.666 120.570 0.038 0.000 2.569 161 I HA 0.501 4.671 4.170 0.001 0.000 0.290 161 I C -0.411 175.744 176.117 0.063 0.000 1.088 161 I CA -0.230 61.118 61.300 0.079 0.000 1.047 161 I CB 2.324 40.425 38.000 0.169 0.000 1.237 161 I HN 0.831 nan 8.210 nan 0.000 0.421 162 E N 4.264 124.500 120.200 0.061 0.000 2.314 162 E HA 0.309 4.660 4.350 0.001 0.000 0.272 162 E C -1.241 175.386 176.600 0.045 0.000 0.884 162 E CA -0.738 55.696 56.400 0.057 0.000 0.753 162 E CB 2.120 31.863 29.700 0.072 0.000 1.213 162 E HN 0.516 nan 8.360 nan 0.000 0.432 163 E N 2.185 122.408 120.200 0.039 0.000 1.814 163 E HA 0.142 4.493 4.350 0.001 0.000 0.264 163 E C -0.585 175.998 176.600 -0.027 0.000 1.179 163 E CA 0.183 56.588 56.400 0.008 0.000 0.972 163 E CB 0.210 29.923 29.700 0.021 0.000 1.077 163 E HN 0.421 nan 8.360 nan 0.000 0.417 164 S N 3.759 119.440 115.700 -0.033 0.000 2.561 164 S HA 0.037 4.508 4.470 0.001 0.000 0.225 164 S C 0.588 175.137 174.600 -0.085 0.000 0.977 164 S CA 0.142 58.318 58.200 -0.040 0.000 0.926 164 S CB 0.008 63.195 63.200 -0.023 0.000 0.769 164 S HN 0.500 nan 8.310 nan 0.000 0.533 165 N N 1.229 119.843 118.700 -0.144 0.000 2.235 165 N HA 0.337 5.078 4.740 0.001 0.000 0.231 165 N C -0.522 174.778 175.510 -0.350 0.000 1.177 165 N CA 0.107 53.027 53.050 -0.217 0.000 0.874 165 N CB 1.182 39.539 38.487 -0.217 0.000 1.097 165 N HN 0.239 nan 8.380 nan 0.000 0.518 166 A N 0.970 123.612 122.820 -0.296 0.000 2.411 166 A HA 0.513 4.834 4.320 0.001 0.000 0.285 166 A C -0.214 177.291 177.584 -0.132 0.000 1.129 166 A CA -0.544 51.311 52.037 -0.302 0.000 0.736 166 A CB 0.621 19.364 19.000 -0.427 0.000 1.186 166 A HN 0.123 nan 8.150 nan 0.000 0.445 167 I N 3.329 123.849 120.570 -0.083 0.000 2.533 167 I HA 0.075 4.246 4.170 0.001 0.000 0.284 167 I C 0.733 176.830 176.117 -0.033 0.000 1.109 167 I CA 0.059 61.337 61.300 -0.035 0.000 1.412 167 I CB 0.847 38.840 38.000 -0.013 0.000 1.396 167 I HN 0.704 nan 8.210 nan 0.000 0.543 168 I N 2.395 122.947 120.570 -0.030 0.000 4.147 168 I HA 0.137 4.307 4.170 0.001 0.000 0.329 168 I C 0.759 176.973 176.117 0.162 0.000 1.424 168 I CA 0.004 61.236 61.300 -0.115 0.000 1.127 168 I CB -0.528 37.349 38.000 -0.204 0.000 1.128 168 I HN 0.540 nan 8.210 nan 0.000 0.417 169 N N 1.426 120.219 118.700 0.156 0.000 2.802 169 N HA -0.016 4.724 4.740 0.001 0.000 0.288 169 N C 0.029 175.634 175.510 0.159 0.000 1.268 169 N CA 0.175 53.335 53.050 0.183 0.000 1.035 169 N CB -0.358 38.197 38.487 0.112 0.000 1.353 169 N HN 0.516 nan 8.380 nan 0.000 0.522 170 D N -1.648 118.875 120.400 0.205 0.000 2.340 170 D HA 0.147 4.788 4.640 0.001 0.000 0.217 170 D C 1.186 177.576 176.300 0.151 0.000 1.081 170 D CA 0.076 54.176 54.000 0.167 0.000 0.842 170 D CB -0.357 40.550 40.800 0.180 0.000 0.934 170 D HN 0.314 nan 8.370 nan 0.000 0.511 171 G N 0.301 109.205 108.800 0.174 0.000 2.162 171 G HA2 -0.321 3.640 3.960 0.001 0.000 0.260 171 G HA3 -0.321 3.640 3.960 0.001 0.000 0.260 171 G C 0.166 175.138 174.900 0.120 0.000 0.976 171 G CA 0.430 45.616 45.100 0.143 0.000 0.655 171 G HN 0.484 nan 8.290 nan 0.000 0.533 172 K N -0.982 119.471 120.400 0.089 0.000 2.139 172 K HA 0.562 4.882 4.320 0.001 0.000 0.243 172 K C -0.263 176.184 176.600 -0.256 0.000 0.983 172 K CA -1.111 55.143 56.287 -0.056 0.000 0.890 172 K CB 1.349 33.792 32.500 -0.095 0.000 1.090 172 K HN 0.129 nan 8.250 nan 0.000 0.445 173 Y N 2.288 122.324 120.300 -0.440 0.000 2.377 173 Y HA 0.068 4.618 4.550 0.001 0.000 0.330 173 Y C -0.405 174.986 175.900 -0.849 0.000 1.108 173 Y CA 0.440 58.198 58.100 -0.571 0.000 1.308 173 Y CB 0.456 38.613 38.460 -0.505 0.000 1.216 173 Y HN 0.450 nan 8.280 nan 0.000 0.518 174 H N 4.302 122.673 119.070 -1.165 0.000 2.865 174 H HA 0.591 5.148 4.556 0.001 0.000 0.372 174 H C -1.083 173.562 175.328 -1.139 0.000 1.173 174 H CA -0.769 54.661 56.048 -1.030 0.000 1.147 174 H CB 1.684 30.886 29.762 -0.932 0.000 1.805 174 H HN 0.556 nan 8.280 nan 0.000 0.553 175 V N -0.535 119.117 119.914 -0.436 0.000 2.680 175 V HA 0.697 4.817 4.120 0.001 0.000 0.309 175 V C -0.285 175.849 176.094 0.067 0.000 1.052 175 V CA -0.829 61.357 62.300 -0.190 0.000 0.908 175 V CB 1.658 33.405 31.823 -0.127 0.000 1.001 175 V HN 0.430 nan 8.190 nan 0.000 0.431 176 V N 4.595 124.608 119.914 0.164 0.000 2.789 176 V HA 0.747 4.867 4.120 0.001 0.000 0.311 176 V C -0.529 175.663 176.094 0.163 0.000 1.073 176 V CA -0.634 61.783 62.300 0.195 0.000 0.921 176 V CB 2.171 34.137 31.823 0.239 0.000 1.009 176 V HN 1.078 nan 8.190 nan 0.000 0.426 177 R N 5.213 125.808 120.500 0.158 0.000 2.534 177 R HA 0.583 4.923 4.340 0.001 0.000 0.301 177 R C -1.739 174.684 176.300 0.205 0.000 0.961 177 R CA -0.402 55.790 56.100 0.153 0.000 0.871 177 R CB 2.357 32.711 30.300 0.089 0.000 1.170 177 R HN 0.692 nan 8.270 nan 0.000 0.446 178 F N 1.921 121.910 119.950 0.065 0.000 2.540 178 F HA 0.560 5.088 4.527 0.001 0.000 0.317 178 F C -0.737 175.085 175.800 0.036 0.000 1.104 178 F CA -0.310 57.716 58.000 0.045 0.000 0.913 178 F CB 2.078 41.100 39.000 0.037 0.000 1.170 178 F HN 0.547 nan 8.300 nan 0.000 0.450 179 T N 3.656 117.630 114.554 -0.967 0.000 2.906 179 T HA 0.636 4.987 4.350 0.001 0.000 0.295 179 T C -1.313 172.681 174.700 -1.177 0.000 1.061 179 T CA -0.986 60.611 62.100 -0.839 0.000 1.000 179 T CB 2.135 70.788 68.868 -0.358 0.000 1.103 179 T HN 0.972 nan 8.240 nan 0.000 0.486 180 R N 0.710 120.781 120.500 -0.715 0.000 2.673 180 R HA 0.643 4.984 4.340 0.001 0.000 0.281 180 R C -1.682 174.474 176.300 -0.239 0.000 0.991 180 R CA -0.649 55.158 56.100 -0.488 0.000 0.896 180 R CB 2.073 32.066 30.300 -0.512 0.000 1.201 180 R HN 0.808 nan 8.270 nan 0.000 0.457 181 S N 1.998 117.607 115.700 -0.151 0.000 2.721 181 S HA 0.458 4.929 4.470 0.001 0.000 0.264 181 S C 0.272 174.848 174.600 -0.041 0.000 1.161 181 S CA -0.192 57.959 58.200 -0.082 0.000 1.113 181 S CB 1.514 64.671 63.200 -0.071 0.000 1.079 181 S HN 1.106 nan 8.310 nan 0.000 0.479 182 G N 3.558 112.346 108.800 -0.020 0.000 2.634 182 G HA2 -0.333 3.628 3.960 0.001 0.000 0.318 182 G HA3 -0.333 3.628 3.960 0.001 0.000 0.318 182 G C 1.041 175.963 174.900 0.037 0.000 1.207 182 G CA 0.493 45.600 45.100 0.011 0.000 0.987 182 G HN 1.257 nan 8.290 nan 0.000 0.547 183 G N 0.472 109.302 108.800 0.050 0.000 2.683 183 G HA2 0.276 4.236 3.960 0.001 0.000 0.213 183 G HA3 0.276 4.236 3.960 0.001 0.000 0.213 183 G C 0.671 175.636 174.900 0.110 0.000 1.142 183 G CA 0.853 46.007 45.100 0.091 0.000 0.793 183 G HN 0.795 nan 8.290 nan 0.000 0.534 184 N N 0.125 118.859 118.700 0.056 0.000 2.483 184 N HA 0.581 5.322 4.740 0.001 0.000 0.269 184 N C -0.287 175.233 175.510 0.017 0.000 1.209 184 N CA 0.089 53.165 53.050 0.042 0.000 0.969 184 N CB 1.361 39.849 38.487 0.002 0.000 1.173 184 N HN 0.251 nan 8.380 nan 0.000 0.475 185 A N 0.125 122.962 122.820 0.028 0.000 2.610 185 A HA 0.740 5.061 4.320 0.001 0.000 0.291 185 A C -0.922 176.638 177.584 -0.041 0.000 1.086 185 A CA -0.732 51.268 52.037 -0.062 0.000 0.677 185 A CB 1.358 20.429 19.000 0.118 0.000 1.278 185 A HN 0.597 nan 8.150 nan 0.000 0.414 186 T N -1.317 113.145 114.554 -0.154 0.000 2.903 186 T HA 0.719 5.070 4.350 0.001 0.000 0.299 186 T C -1.333 173.382 174.700 0.025 0.000 1.093 186 T CA -0.582 61.491 62.100 -0.045 0.000 1.002 186 T CB 1.395 70.227 68.868 -0.061 0.000 1.127 186 T HN 1.768 nan 8.240 nan 0.000 0.488 187 L N 0.986 122.278 121.223 0.116 0.000 2.431 187 L HA 0.744 5.085 4.340 0.001 0.000 0.266 187 L C -1.132 175.819 176.870 0.135 0.000 0.978 187 L CA -0.340 54.609 54.840 0.183 0.000 0.822 187 L CB 2.225 44.417 42.059 0.222 0.000 1.310 187 L HN 1.011 nan 8.230 nan 0.000 0.409 188 Q N 3.263 123.149 119.800 0.143 0.000 2.271 188 Q HA 0.648 4.988 4.340 0.001 0.000 0.268 188 Q C -2.073 174.024 176.000 0.163 0.000 1.021 188 Q CA -0.661 55.226 55.803 0.140 0.000 0.802 188 Q CB 2.363 31.162 28.738 0.102 0.000 1.282 188 Q HN 0.574 nan 8.270 nan 0.000 0.431 189 V N 4.674 124.715 119.914 0.210 0.000 2.435 189 V HA 0.309 4.430 4.120 0.001 0.000 0.290 189 V C 0.152 176.389 176.094 0.238 0.000 1.030 189 V CA -0.202 62.242 62.300 0.240 0.000 0.881 189 V CB 1.410 33.399 31.823 0.277 0.000 0.983 189 V HN 1.031 nan 8.190 nan 0.000 0.445 190 D N 3.426 123.899 120.400 0.122 0.000 3.452 190 D HA -0.235 4.406 4.640 0.001 0.000 0.164 190 D C 1.065 177.325 176.300 -0.066 0.000 1.074 190 D CA 1.716 55.716 54.000 0.001 0.000 1.069 190 D CB -0.761 40.027 40.800 -0.020 0.000 0.527 190 D HN 0.652 nan 8.370 nan 0.000 0.558 191 S N -0.522 115.030 115.700 -0.247 0.000 2.575 191 S HA 0.175 4.646 4.470 0.001 0.000 0.237 191 S C 0.045 174.527 174.600 -0.197 0.000 0.975 191 S CA -0.509 57.566 58.200 -0.208 0.000 0.960 191 S CB -0.051 63.002 63.200 -0.245 0.000 0.822 191 S HN 0.242 nan 8.310 nan 0.000 0.472 192 W N 2.781 124.098 121.300 0.029 0.000 2.079 192 W HA 0.248 4.908 4.660 0.001 0.000 0.354 192 W C -2.345 174.189 176.519 0.024 0.000 1.302 192 W CA -1.957 55.404 57.345 0.026 0.000 1.281 192 W CB -0.576 28.901 29.460 0.028 0.000 1.165 192 W HN 0.006 nan 8.180 nan 0.000 0.603 193 P HA -0.057 nan 4.420 nan 0.000 0.265 193 P C -0.489 176.894 177.300 0.139 0.000 1.187 193 P CA -0.023 63.178 63.100 0.168 0.000 0.766 193 P CB 0.191 31.976 31.700 0.141 0.000 0.820 194 V N 4.784 124.755 119.914 0.094 0.000 2.585 194 V HA -0.001 4.119 4.120 0.001 0.000 0.296 194 V C 0.784 176.920 176.094 0.069 0.000 1.035 194 V CA 0.393 62.739 62.300 0.077 0.000 1.084 194 V CB -0.166 31.685 31.823 0.047 0.000 0.953 194 V HN 0.333 nan 8.190 nan 0.000 0.483 195 I N 4.919 125.533 120.570 0.074 0.000 2.315 195 I HA 0.343 4.513 4.170 0.001 0.000 0.291 195 I C 0.349 176.501 176.117 0.059 0.000 1.006 195 I CA -0.015 61.324 61.300 0.066 0.000 1.265 195 I CB 0.734 38.778 38.000 0.074 0.000 1.387 195 I HN 0.640 nan 8.210 nan 0.000 0.475 196 E N 6.525 126.753 120.200 0.046 0.000 2.166 196 E HA 0.478 4.829 4.350 0.001 0.000 0.275 196 E C -0.629 175.998 176.600 0.046 0.000 0.941 196 E CA -0.911 55.511 56.400 0.038 0.000 0.784 196 E CB 2.463 32.178 29.700 0.024 0.000 1.115 196 E HN 0.405 nan 8.360 nan 0.000 0.399 197 R N 2.276 122.811 120.500 0.058 0.000 2.534 197 R HA 0.483 4.824 4.340 0.001 0.000 0.301 197 R C -1.042 175.292 176.300 0.057 0.000 0.961 197 R CA -0.122 56.017 56.100 0.064 0.000 0.871 197 R CB 0.697 31.054 30.300 0.095 0.000 1.170 197 R HN 0.620 nan 8.270 nan 0.000 0.446 217 Y N -1.246 119.035 120.300 -0.032 0.000 3.175 217 Y HA 0.716 5.267 4.550 0.001 0.000 0.294 217 Y C 1.631 177.501 175.900 -0.050 0.000 1.750 217 Y CA 1.218 59.297 58.100 -0.036 0.000 1.054 217 Y CB -0.080 38.363 38.460 -0.029 0.000 1.465 217 Y HN 0.680 nan 8.280 nan 0.000 0.535 218 R N -0.207 120.261 120.500 -0.053 0.000 2.103 218 R HA -0.162 4.179 4.340 0.001 0.000 0.234 218 R C 2.039 178.279 176.300 -0.099 0.000 1.132 218 R CA 2.488 58.546 56.100 -0.071 0.000 0.925 218 R CB -0.765 29.498 30.300 -0.061 0.000 0.842 218 R HN 0.740 nan 8.270 nan 0.000 0.430 219 L N 0.464 121.634 121.223 -0.089 0.000 2.046 219 L HA 0.014 4.355 4.340 0.001 0.000 0.208 219 L C 2.226 179.025 176.870 -0.118 0.000 1.077 219 L CA 2.392 57.165 54.840 -0.111 0.000 0.747 219 L CB -1.161 40.854 42.059 -0.073 0.000 0.896 219 L HN 0.405 nan 8.230 nan 0.000 0.432 220 G N -1.259 107.493 108.800 -0.080 0.000 2.440 220 G HA2 -0.377 3.584 3.960 0.001 0.000 0.218 220 G HA3 -0.377 3.584 3.960 0.001 0.000 0.218 220 G C 1.776 176.625 174.900 -0.086 0.000 1.154 220 G CA 1.560 46.620 45.100 -0.067 0.000 0.767 220 G HN 0.543 nan 8.290 nan 0.000 0.552 221 R N 0.180 120.620 120.500 -0.099 0.000 2.073 221 R HA 0.115 4.456 4.340 0.001 0.000 0.234 221 R C 2.744 178.940 176.300 -0.173 0.000 1.134 221 R CA 1.726 57.762 56.100 -0.107 0.000 0.952 221 R CB -1.335 28.908 30.300 -0.094 0.000 0.850 221 R HN 0.321 nan 8.270 nan 0.000 0.433 222 V N 0.658 120.414 119.914 -0.264 0.000 2.287 222 V HA -0.249 3.872 4.120 0.001 0.000 0.248 222 V C 2.585 178.329 176.094 -0.584 0.000 1.053 222 V CA 2.041 64.039 62.300 -0.502 0.000 1.027 222 V CB -0.571 30.855 31.823 -0.661 0.000 0.646 222 V HN 0.409 nan 8.190 nan 0.000 0.447 223 V N 0.704 120.405 119.914 -0.356 0.000 2.343 223 V HA -0.267 3.853 4.120 0.001 0.000 0.247 223 V C 2.690 178.788 176.094 0.006 0.000 1.051 223 V CA 2.440 64.674 62.300 -0.109 0.000 1.036 223 V CB -1.300 30.514 31.823 -0.015 0.000 0.654 223 V HN 0.781 nan 8.190 nan 0.000 0.451 224 D N -0.854 119.525 120.400 -0.036 0.000 2.123 224 D HA -0.242 4.399 4.640 0.001 0.000 0.196 224 D C 1.999 178.313 176.300 0.024 0.000 0.992 224 D CA 1.496 55.497 54.000 0.002 0.000 0.833 224 D CB -0.306 40.483 40.800 -0.017 0.000 0.954 224 D HN 0.531 nan 8.370 nan 0.000 0.455 225 E N -0.931 119.260 120.200 -0.015 0.000 2.107 225 E HA -0.085 4.265 4.350 0.001 0.000 0.191 225 E C 2.089 178.783 176.600 0.157 0.000 0.982 225 E CA 0.487 56.903 56.400 0.026 0.000 0.809 225 E CB -0.255 29.424 29.700 -0.034 0.000 0.756 225 E HN 0.788 nan 8.360 nan 0.000 0.459 226 W N 0.637 121.938 121.300 0.002 0.000 2.363 226 W HA -0.099 4.561 4.660 0.001 0.000 0.296 226 W C 2.150 178.670 176.519 0.003 0.000 1.212 226 W CA 0.298 57.645 57.345 0.002 0.000 1.260 226 W CB -0.970 28.491 29.460 0.002 0.000 1.131 226 W HN 0.119 nan 8.180 nan 0.000 0.530 227 L N -0.215 121.148 121.223 0.235 0.000 2.093 227 L HA -0.105 4.235 4.340 0.001 0.000 0.208 227 L C 2.286 179.211 176.870 0.092 0.000 1.085 227 L CA 1.604 56.522 54.840 0.131 0.000 0.755 227 L CB -1.245 40.875 42.059 0.102 0.000 0.904 227 L HN -0.107 nan 8.230 nan 0.000 0.435 228 L N -1.066 120.210 121.223 0.088 0.000 2.093 228 L HA -0.209 4.131 4.340 0.001 0.000 0.208 228 L C 2.321 179.231 176.870 0.067 0.000 1.085 228 L CA 1.359 56.237 54.840 0.064 0.000 0.755 228 L CB -0.643 41.447 42.059 0.051 0.000 0.904 228 L HN 0.329 nan 8.230 nan 0.000 0.435 229 D N 0.542 120.998 120.400 0.094 0.000 2.123 229 D HA -0.243 4.397 4.640 0.001 0.000 0.196 229 D C 2.123 178.456 176.300 0.056 0.000 0.992 229 D CA 1.375 55.427 54.000 0.086 0.000 0.833 229 D CB 0.181 41.064 40.800 0.137 0.000 0.954 229 D HN 0.187 nan 8.370 nan 0.000 0.455 230 K N -0.279 120.154 120.400 0.054 0.000 2.009 230 K HA -0.133 4.188 4.320 0.001 0.000 0.210 230 K C 2.141 178.759 176.600 0.029 0.000 1.049 230 K CA 1.655 57.960 56.287 0.029 0.000 0.929 230 K CB -0.440 32.078 32.500 0.029 0.000 0.714 230 K HN 0.150 nan 8.250 nan 0.000 0.440 231 G N 0.513 109.334 108.800 0.035 0.000 2.443 231 G HA2 -0.212 3.748 3.960 0.001 0.000 0.219 231 G HA3 -0.212 3.748 3.960 0.001 0.000 0.219 231 G C 1.318 176.236 174.900 0.030 0.000 1.131 231 G CA 0.378 45.496 45.100 0.030 0.000 0.775 231 G HN 0.299 nan 8.290 nan 0.000 0.547 232 R N -0.058 120.462 120.500 0.033 0.000 2.120 232 R HA -0.044 4.297 4.340 0.001 0.000 0.234 232 R C 2.520 178.840 176.300 0.034 0.000 1.123 232 R CA 1.010 57.129 56.100 0.033 0.000 0.975 232 R CB -0.158 30.162 30.300 0.034 0.000 0.866 232 R HN 0.248 nan 8.270 nan 0.000 0.446 233 Q N 0.834 120.654 119.800 0.033 0.000 2.297 233 Q HA -0.102 4.239 4.340 0.001 0.000 0.208 233 Q C 2.047 178.072 176.000 0.042 0.000 0.981 233 Q CA 1.128 56.953 55.803 0.036 0.000 0.876 233 Q CB -0.255 28.501 28.738 0.029 0.000 0.921 233 Q HN 0.425 nan 8.270 nan 0.000 0.446 234 L N 0.476 121.720 121.223 0.035 0.000 2.456 234 L HA -0.066 4.275 4.340 0.001 0.000 0.224 234 L C 1.268 178.163 176.870 0.043 0.000 1.148 234 L CA 1.347 56.207 54.840 0.034 0.000 0.825 234 L CB -0.432 41.642 42.059 0.026 0.000 0.937 234 L HN 0.168 nan 8.230 nan 0.000 0.450 235 T N -3.393 111.189 114.554 0.046 0.000 3.296 235 T HA 0.459 4.809 4.350 0.001 0.000 0.285 235 T C 0.162 174.897 174.700 0.059 0.000 1.014 235 T CA -0.223 61.909 62.100 0.054 0.000 0.920 235 T CB -0.052 68.843 68.868 0.045 0.000 1.143 235 T HN -0.033 nan 8.240 nan 0.000 0.522 236 I N 1.482 122.095 120.570 0.072 0.000 2.569 236 I HA 0.467 4.638 4.170 0.001 0.000 0.296 236 I C -0.909 175.313 176.117 0.175 0.000 1.028 236 I CA -1.395 59.963 61.300 0.097 0.000 1.082 236 I CB 2.248 40.288 38.000 0.067 0.000 1.264 236 I HN 0.102 nan 8.210 nan 0.000 0.429 237 F N 5.973 125.922 119.950 -0.000 0.000 2.423 237 F HA 0.351 4.879 4.527 0.001 0.000 0.356 237 F C -0.041 175.751 175.800 -0.014 0.000 1.170 237 F CA -1.182 56.824 58.000 0.009 0.000 1.163 237 F CB -0.587 38.427 39.000 0.023 0.000 1.318 237 F HN 0.405 nan 8.300 nan 0.000 0.569 238 N N 2.561 121.474 118.700 0.355 0.000 2.514 238 N HA 0.171 4.912 4.740 0.001 0.000 0.277 238 N C 0.290 175.813 175.510 0.022 0.000 1.126 238 N CA 0.086 53.205 53.050 0.114 0.000 0.978 238 N CB 0.962 39.504 38.487 0.093 0.000 1.106 238 N HN 0.528 nan 8.380 nan 0.000 0.461 239 S N 0.397 116.029 115.700 -0.113 0.000 3.711 239 S HA -0.225 4.245 4.470 0.001 0.000 0.374 239 S C -0.524 173.949 174.600 -0.211 0.000 0.969 239 S CA 0.109 58.221 58.200 -0.145 0.000 1.198 239 S CB -1.317 61.851 63.200 -0.052 0.000 0.903 239 S HN 0.580 nan 8.310 nan 0.000 0.493 240 Q N 0.615 120.139 119.800 -0.460 0.000 2.274 240 Q HA 0.412 4.753 4.340 0.001 0.000 0.280 240 Q C 1.127 176.908 176.000 -0.364 0.000 1.047 240 Q CA 0.633 56.093 55.803 -0.572 0.000 0.907 240 Q CB 0.769 28.902 28.738 -1.008 0.000 1.171 240 Q HN 0.602 nan 8.270 nan 0.000 0.381 241 A N 2.575 125.435 122.820 0.067 0.000 2.026 241 A HA 0.161 4.481 4.320 0.001 0.000 0.198 241 A C 0.512 178.367 177.584 0.452 0.000 1.390 241 A CA 0.785 52.974 52.037 0.253 0.000 0.915 241 A CB 0.736 19.811 19.000 0.124 0.000 0.974 241 A HN 0.700 nan 8.150 nan 0.000 0.477 242 T N -1.916 112.886 114.554 0.413 0.000 2.916 242 T HA 0.701 5.052 4.350 0.001 0.000 0.305 242 T C -1.019 173.830 174.700 0.248 0.000 1.119 242 T CA -0.453 61.797 62.100 0.249 0.000 1.008 242 T CB 1.347 70.279 68.868 0.108 0.000 1.129 242 T HN 0.175 nan 8.240 nan 0.000 0.480 243 I N 2.433 123.052 120.570 0.081 0.000 2.382 243 I HA 0.472 4.642 4.170 0.001 0.000 0.286 243 I C -0.649 175.467 176.117 -0.001 0.000 1.002 243 I CA -0.957 60.352 61.300 0.015 0.000 1.135 243 I CB 1.405 39.366 38.000 -0.066 0.000 1.288 243 I HN 0.540 nan 8.210 nan 0.000 0.448 244 I N 7.287 127.854 120.570 -0.005 0.000 2.389 244 I HA 0.448 4.619 4.170 0.001 0.000 0.288 244 I C -0.500 175.599 176.117 -0.031 0.000 0.999 244 I CA -0.509 60.788 61.300 -0.006 0.000 1.129 244 I CB 1.880 39.885 38.000 0.008 0.000 1.288 244 I HN 0.409 nan 8.210 nan 0.000 0.444 245 I N 5.221 125.779 120.570 -0.020 0.000 2.378 245 I HA 0.584 4.755 4.170 0.001 0.000 0.291 245 I C 0.855 176.945 176.117 -0.044 0.000 0.992 245 I CA 0.015 61.277 61.300 -0.064 0.000 1.154 245 I CB 1.729 39.716 38.000 -0.021 0.000 1.315 245 I HN 0.867 nan 8.210 nan 0.000 0.448 246 G N 3.348 112.018 108.800 -0.217 0.000 2.336 246 G HA2 -0.074 3.886 3.960 0.001 0.000 0.194 246 G HA3 -0.074 3.886 3.960 0.001 0.000 0.194 246 G C 0.995 175.871 174.900 -0.039 0.000 0.999 246 G CA -0.184 44.789 45.100 -0.210 0.000 0.669 246 G HN 1.382 nan 8.290 nan 0.000 0.482 247 G N 0.280 109.062 108.800 -0.030 0.000 2.189 247 G HA2 -0.380 3.581 3.960 0.001 0.000 0.267 247 G HA3 -0.380 3.581 3.960 0.001 0.000 0.267 247 G C 1.110 176.025 174.900 0.024 0.000 0.975 247 G CA 1.701 46.800 45.100 -0.001 0.000 0.644 247 G HN 0.983 nan 8.290 nan 0.000 0.537 248 K N 0.280 120.708 120.400 0.047 0.000 2.057 248 K HA -0.044 4.276 4.320 0.001 0.000 0.206 248 K C 2.182 178.798 176.600 0.025 0.000 1.050 248 K CA 1.638 57.954 56.287 0.049 0.000 0.935 248 K CB -0.154 32.389 32.500 0.071 0.000 0.715 248 K HN 0.508 nan 8.250 nan 0.000 0.439 249 E N 0.287 120.499 120.200 0.019 0.000 2.153 249 E HA -0.206 4.145 4.350 0.001 0.000 0.194 249 E C 1.300 177.895 176.600 -0.007 0.000 0.988 249 E CA 1.194 57.598 56.400 0.006 0.000 0.811 249 E CB 0.227 29.931 29.700 0.006 0.000 0.746 249 E HN 0.265 nan 8.360 nan 0.000 0.466 250 Q N -1.020 118.773 119.800 -0.011 0.000 2.444 250 Q HA 0.196 4.537 4.340 0.001 0.000 0.206 250 Q C 1.033 177.019 176.000 -0.023 0.000 0.948 250 Q CA 0.657 56.444 55.803 -0.026 0.000 0.946 250 Q CB 0.755 29.474 28.738 -0.032 0.000 1.027 250 Q HN 0.388 nan 8.270 nan 0.000 0.513 251 G N 0.388 109.182 108.800 -0.010 0.000 2.162 251 G HA2 -0.332 3.628 3.960 0.001 0.000 0.260 251 G HA3 -0.332 3.628 3.960 0.001 0.000 0.260 251 G C 0.094 174.993 174.900 -0.003 0.000 0.976 251 G CA 0.151 45.247 45.100 -0.007 0.000 0.655 251 G HN 0.403 nan 8.290 nan 0.000 0.533 252 Q N 0.463 120.266 119.800 0.004 0.000 3.075 252 Q HA 0.225 4.566 4.340 0.001 0.000 0.318 252 Q C -2.662 173.361 176.000 0.038 0.000 0.907 252 Q CA -1.685 54.126 55.803 0.013 0.000 0.882 252 Q CB 2.239 30.979 28.738 0.002 0.000 1.386 252 Q HN 0.374 nan 8.270 nan 0.000 0.408 253 P HA -0.056 nan 4.420 nan 0.000 0.268 253 P C -0.542 176.814 177.300 0.092 0.000 1.204 253 P CA -0.037 63.107 63.100 0.074 0.000 0.768 253 P CB 0.464 32.206 31.700 0.070 0.000 0.842 254 F N 3.488 123.396 119.950 -0.070 0.000 2.443 254 F HA 0.191 4.719 4.527 0.001 0.000 0.353 254 F C 0.327 176.124 175.800 -0.004 0.000 1.101 254 F CA 0.364 58.301 58.000 -0.105 0.000 1.226 254 F CB 0.828 39.647 39.000 -0.301 0.000 1.140 254 F HN 0.277 nan 8.300 nan 0.000 0.557 255 Q N 4.408 123.753 119.800 -0.758 0.000 2.310 255 Q HA 0.650 4.990 4.340 0.001 0.000 0.270 255 Q C -0.254 175.242 176.000 -0.841 0.000 1.025 255 Q CA -0.622 54.885 55.803 -0.494 0.000 0.772 255 Q CB 2.025 30.632 28.738 -0.218 0.000 1.253 255 Q HN 1.066 nan 8.270 nan 0.000 0.450 256 G N 1.580 110.150 108.800 -0.383 0.000 2.339 256 G HA2 -0.017 3.944 3.960 0.001 0.000 0.275 256 G HA3 -0.017 3.944 3.960 0.001 0.000 0.275 256 G C -1.757 173.385 174.900 0.402 0.000 1.323 256 G CA -0.837 44.205 45.100 -0.097 0.000 0.927 256 G HN 0.403 nan 8.290 nan 0.000 0.486 257 Q N -0.496 119.607 119.800 0.505 0.000 2.365 257 Q HA 0.735 5.075 4.340 0.001 0.000 0.269 257 Q C -0.984 175.270 176.000 0.424 0.000 1.061 257 Q CA -0.686 55.320 55.803 0.339 0.000 0.816 257 Q CB 2.377 31.047 28.738 -0.112 0.000 1.325 257 Q HN 0.478 nan 8.270 nan 0.000 0.446 258 L N 1.441 122.873 121.223 0.349 0.000 2.381 258 L HA 0.664 5.005 4.340 0.001 0.000 0.268 258 L C -0.539 176.521 176.870 0.316 0.000 0.997 258 L CA -0.583 54.449 54.840 0.320 0.000 0.818 258 L CB 2.126 44.289 42.059 0.175 0.000 1.310 258 L HN 0.723 nan 8.230 nan 0.000 0.416 259 S N -0.479 115.459 115.700 0.397 0.000 2.607 259 S HA 0.708 5.179 4.470 0.001 0.000 0.273 259 S C 0.322 175.104 174.600 0.304 0.000 1.148 259 S CA -0.171 58.245 58.200 0.360 0.000 0.833 259 S CB 1.775 65.246 63.200 0.453 0.000 1.130 259 S HN 1.129 nan 8.310 nan 0.000 0.470 260 G N 0.121 109.066 108.800 0.242 0.000 2.341 260 G HA2 -0.210 3.750 3.960 0.001 0.000 0.292 260 G HA3 -0.210 3.750 3.960 0.001 0.000 0.292 260 G C -0.157 174.868 174.900 0.208 0.000 1.021 260 G CA 0.410 45.634 45.100 0.206 0.000 0.905 260 G HN 1.367 nan 8.290 nan 0.000 0.508 261 L N 0.304 121.645 121.223 0.197 0.000 2.455 261 L HA 0.663 5.003 4.340 0.001 0.000 0.272 261 L C -0.131 176.879 176.870 0.234 0.000 1.174 261 L CA -1.044 53.908 54.840 0.187 0.000 0.869 261 L CB 0.305 42.439 42.059 0.126 0.000 1.130 261 L HN 0.285 nan 8.230 nan 0.000 0.474 262 Y N 5.669 126.038 120.300 0.115 0.000 2.406 262 Y HA 0.490 5.041 4.550 0.001 0.000 0.340 262 Y C -1.856 174.160 175.900 0.193 0.000 0.975 262 Y CA -0.937 57.230 58.100 0.113 0.000 1.056 262 Y CB 1.378 39.887 38.460 0.083 0.000 1.210 262 Y HN 0.640 nan 8.280 nan 0.000 0.448 263 Y N 6.891 127.001 120.300 -0.316 0.000 2.317 263 Y HA 0.325 4.875 4.550 0.001 0.000 0.325 263 Y C -0.475 175.219 175.900 -0.342 0.000 1.066 263 Y CA -1.395 56.606 58.100 -0.166 0.000 1.203 263 Y CB 0.540 38.986 38.460 -0.024 0.000 1.127 263 Y HN 0.864 nan 8.280 nan 0.000 0.451 264 N N 4.299 122.553 118.700 -0.742 0.000 2.727 264 N HA -0.199 4.542 4.740 0.001 0.000 0.249 264 N C 0.927 176.147 175.510 -0.484 0.000 1.048 264 N CA 1.999 54.690 53.050 -0.598 0.000 0.714 264 N CB -1.162 36.864 38.487 -0.768 0.000 0.959 264 N HN 1.480 nan 8.380 nan 0.000 0.544 265 G N -2.273 106.042 108.800 -0.809 0.000 2.213 265 G HA2 -0.270 3.690 3.960 0.001 0.000 0.226 265 G HA3 -0.270 3.690 3.960 0.001 0.000 0.226 265 G C -0.107 174.538 174.900 -0.424 0.000 0.992 265 G CA 0.172 45.008 45.100 -0.440 0.000 0.632 265 G HN 0.363 nan 8.290 nan 0.000 0.511 266 L N 1.205 122.107 121.223 -0.534 0.000 2.272 266 L HA 0.448 4.788 4.340 0.001 0.000 0.289 266 L C 0.261 176.975 176.870 -0.260 0.000 1.032 266 L CA -0.690 53.953 54.840 -0.329 0.000 0.810 266 L CB 1.488 43.350 42.059 -0.329 0.000 1.205 266 L HN 0.004 nan 8.230 nan 0.000 0.422 267 K N 3.280 123.618 120.400 -0.105 0.000 2.184 267 K HA 0.152 4.473 4.320 0.001 0.000 0.259 267 K C 0.873 177.457 176.600 -0.027 0.000 1.119 267 K CA -0.299 55.998 56.287 0.017 0.000 0.991 267 K CB 1.160 33.716 32.500 0.092 0.000 1.522 267 K HN 0.451 nan 8.250 nan 0.000 0.405 268 V N 2.403 122.284 119.914 -0.056 0.000 2.427 268 V HA -0.247 3.874 4.120 0.001 0.000 0.248 268 V C 2.004 178.083 176.094 -0.025 0.000 1.051 268 V CA 1.563 63.794 62.300 -0.115 0.000 1.048 268 V CB -0.430 31.307 31.823 -0.144 0.000 0.666 268 V HN 0.681 nan 8.190 nan 0.000 0.456 269 L N 0.127 121.384 121.223 0.056 0.000 2.141 269 L HA -0.147 4.193 4.340 0.001 0.000 0.209 269 L C 2.476 179.460 176.870 0.191 0.000 1.094 269 L CA 1.608 56.537 54.840 0.148 0.000 0.763 269 L CB -0.790 41.417 42.059 0.247 0.000 0.908 269 L HN 0.449 nan 8.230 nan 0.000 0.437 270 N N 0.616 119.389 118.700 0.122 0.000 2.120 270 N HA -0.181 4.560 4.740 0.001 0.000 0.188 270 N C 1.977 177.530 175.510 0.072 0.000 1.024 270 N CA 1.298 54.406 53.050 0.097 0.000 0.852 270 N CB 0.046 38.575 38.487 0.070 0.000 1.003 270 N HN 0.290 nan 8.380 nan 0.000 0.424 271 M N 0.654 120.272 119.600 0.031 0.000 2.117 271 M HA -0.124 4.357 4.480 0.001 0.000 0.262 271 M C 2.411 178.739 176.300 0.047 0.000 1.065 271 M CA 1.572 56.881 55.300 0.014 0.000 1.114 271 M CB -0.246 32.322 32.600 -0.054 0.000 1.361 271 M HN 0.174 nan 8.290 nan 0.000 0.408 272 A N 0.529 123.384 122.820 0.058 0.000 1.883 272 A HA -0.115 4.206 4.320 0.001 0.000 0.217 272 A C 2.379 180.052 177.584 0.148 0.000 1.186 272 A CA 2.087 54.166 52.037 0.070 0.000 0.624 272 A CB -1.099 17.885 19.000 -0.027 0.000 0.822 272 A HN 0.511 nan 8.150 nan 0.000 0.444 273 A N -0.541 122.405 122.820 0.210 0.000 2.070 273 A HA -0.107 4.213 4.320 0.001 0.000 0.220 273 A C 1.651 179.284 177.584 0.082 0.000 1.159 273 A CA 1.470 53.602 52.037 0.159 0.000 0.656 273 A CB -0.380 18.685 19.000 0.108 0.000 0.800 273 A HN 0.653 nan 8.150 nan 0.000 0.453 274 E N 0.013 120.254 120.200 0.068 0.000 2.419 274 E HA 0.048 4.399 4.350 0.001 0.000 0.190 274 E C -0.563 176.061 176.600 0.040 0.000 1.040 274 E CA -0.347 56.080 56.400 0.044 0.000 0.900 274 E CB 0.046 29.768 29.700 0.037 0.000 1.054 274 E HN 0.497 nan 8.360 nan 0.000 0.462 275 N N 2.547 121.276 118.700 0.048 0.000 2.738 275 N HA -0.183 4.558 4.740 0.001 0.000 0.249 275 N C -0.620 174.909 175.510 0.032 0.000 1.047 275 N CA 0.870 53.943 53.050 0.037 0.000 0.707 275 N CB -1.211 37.293 38.487 0.028 0.000 0.937 275 N HN 0.406 nan 8.380 nan 0.000 0.545 276 D N -0.178 120.246 120.400 0.040 0.000 2.472 276 D HA 0.150 4.790 4.640 0.001 0.000 0.237 276 D C 1.216 177.535 176.300 0.031 0.000 1.141 276 D CA 0.756 54.783 54.000 0.045 0.000 0.875 276 D CB 0.854 41.698 40.800 0.073 0.000 1.192 276 D HN 0.352 nan 8.370 nan 0.000 0.450 277 A N 4.274 127.107 122.820 0.022 0.000 1.972 277 A HA -0.200 4.121 4.320 0.001 0.000 0.219 277 A C 1.627 179.192 177.584 -0.032 0.000 1.169 277 A CA 1.266 53.302 52.037 -0.002 0.000 0.635 277 A CB -0.337 18.663 19.000 -0.001 0.000 0.810 277 A HN 0.759 nan 8.150 nan 0.000 0.446 278 N N -0.723 117.950 118.700 -0.045 0.000 2.314 278 N HA 0.230 4.970 4.740 0.001 0.000 0.200 278 N C -0.480 174.915 175.510 -0.191 0.000 1.135 278 N CA -0.021 52.920 53.050 -0.181 0.000 0.835 278 N CB 0.521 38.797 38.487 -0.352 0.000 0.989 278 N HN 0.300 nan 8.380 nan 0.000 0.478 279 I N 1.036 121.579 120.570 -0.046 0.000 2.441 279 I HA 0.530 4.701 4.170 0.001 0.000 0.295 279 I C -0.395 175.702 176.117 -0.034 0.000 0.994 279 I CA -0.774 60.519 61.300 -0.011 0.000 1.144 279 I CB 1.580 39.607 38.000 0.044 0.000 1.314 279 I HN -0.104 nan 8.210 nan 0.000 0.445 280 A N 7.435 130.229 122.820 -0.042 0.000 2.371 280 A HA 0.852 5.173 4.320 0.001 0.000 0.311 280 A C -0.888 176.671 177.584 -0.041 0.000 1.068 280 A CA -0.494 51.521 52.037 -0.036 0.000 0.744 280 A CB 1.374 20.352 19.000 -0.037 0.000 1.239 280 A HN 0.595 nan 8.150 nan 0.000 0.435 281 I N 2.408 122.954 120.570 -0.040 0.000 2.406 281 I HA 0.583 4.753 4.170 0.001 0.000 0.290 281 I C -0.389 175.708 176.117 -0.034 0.000 0.999 281 I CA -0.937 60.329 61.300 -0.057 0.000 1.124 281 I CB 2.018 39.971 38.000 -0.079 0.000 1.289 281 I HN 0.571 nan 8.210 nan 0.000 0.441 282 V N 2.706 122.604 119.914 -0.028 0.000 3.007 282 V HA 1.058 5.179 4.120 0.001 0.000 0.311 282 V C 0.119 176.210 176.094 -0.005 0.000 1.120 282 V CA 0.115 62.408 62.300 -0.011 0.000 0.980 282 V CB 1.140 32.963 31.823 -0.000 0.000 1.033 282 V HN 1.142 nan 8.190 nan 0.000 0.429 283 G N 2.579 111.379 108.800 -0.000 0.000 2.584 283 G HA2 -0.233 3.728 3.960 0.001 0.000 0.229 283 G HA3 -0.233 3.728 3.960 0.001 0.000 0.229 283 G C -0.128 174.767 174.900 -0.008 0.000 1.320 283 G CA 0.282 45.387 45.100 0.009 0.000 0.891 283 G HN 1.571 nan 8.290 nan 0.000 0.573 284 N N 0.676 119.379 118.700 0.006 0.000 3.124 284 N HA 0.424 5.165 4.740 0.001 0.000 0.284 284 N C -0.362 175.105 175.510 -0.072 0.000 1.209 284 N CA 0.257 53.301 53.050 -0.009 0.000 1.149 284 N CB -0.080 38.421 38.487 0.023 0.000 1.434 284 N HN 0.706 nan 8.380 nan 0.000 0.529 285 V N 2.591 122.421 119.914 -0.141 0.000 2.531 285 V HA 0.532 4.653 4.120 0.001 0.000 0.301 285 V C -0.062 175.978 176.094 -0.090 0.000 1.034 285 V CA -0.855 61.257 62.300 -0.314 0.000 0.865 285 V CB 1.852 33.379 31.823 -0.493 0.000 0.995 285 V HN 0.270 nan 8.190 nan 0.000 0.424 286 R N 3.245 123.731 120.500 -0.023 0.000 2.628 286 R HA 0.598 4.939 4.340 0.001 0.000 0.288 286 R C -1.349 174.920 176.300 -0.052 0.000 0.980 286 R CA -0.960 55.150 56.100 0.016 0.000 0.891 286 R CB 2.499 32.784 30.300 -0.025 0.000 1.188 286 R HN 0.575 nan 8.270 nan 0.000 0.450 287 L N 3.477 124.582 121.223 -0.196 0.000 2.361 287 L HA 0.191 4.532 4.340 0.001 0.000 0.278 287 L C -0.550 176.136 176.870 -0.307 0.000 1.113 287 L CA -0.050 54.453 54.840 -0.561 0.000 0.849 287 L CB 1.221 42.997 42.059 -0.471 0.000 1.155 287 L HN 0.362 nan 8.230 nan 0.000 0.452 288 V N 6.515 126.249 119.914 -0.300 0.000 2.521 288 V HA 0.338 4.459 4.120 0.001 0.000 0.286 288 V C 1.319 177.330 176.094 -0.139 0.000 1.034 288 V CA 0.089 62.292 62.300 -0.161 0.000 1.045 288 V CB 0.210 31.963 31.823 -0.117 0.000 0.974 288 V HN 0.979 nan 8.190 nan 0.000 0.480 289 G N 4.374 113.117 108.800 -0.095 0.000 2.647 289 G HA2 0.225 4.185 3.960 0.001 0.000 0.271 289 G HA3 0.225 4.185 3.960 0.001 0.000 0.271 289 G C -0.053 174.813 174.900 -0.057 0.000 1.300 289 G CA -0.509 44.548 45.100 -0.072 0.000 0.997 289 G HN 0.679 nan 8.290 nan 0.000 0.533 290 E N -0.827 119.347 120.200 -0.043 0.000 2.313 290 E HA 0.263 4.614 4.350 0.001 0.000 0.272 290 E C 0.189 176.774 176.600 -0.026 0.000 1.038 290 E CA -0.586 55.794 56.400 -0.032 0.000 0.863 290 E CB 1.706 31.391 29.700 -0.026 0.000 1.060 290 E HN 0.129 nan 8.360 nan 0.000 0.402 291 V N 3.851 123.751 119.914 -0.023 0.000 2.763 291 V HA -0.027 4.094 4.120 0.001 0.000 0.306 291 V C -0.945 175.138 176.094 -0.017 0.000 1.059 291 V CA -0.764 61.524 62.300 -0.019 0.000 1.138 291 V CB 0.087 31.899 31.823 -0.019 0.000 0.940 291 V HN 0.658 nan 8.190 nan 0.000 0.489 292 P HA -0.037 nan 4.420 nan 0.000 0.231 292 P C 0.924 178.216 177.300 -0.012 0.000 1.158 292 P CA 1.556 64.648 63.100 -0.013 0.000 0.763 292 P CB 0.158 31.851 31.700 -0.012 0.000 0.805 293 S N -1.338 114.354 115.700 -0.013 0.000 4.110 293 S HA -0.016 4.454 4.470 0.001 0.000 0.254 293 S C 0.999 175.591 174.600 -0.014 0.000 1.844 293 S CA 1.502 59.694 58.200 -0.013 0.000 4.198 293 S CB -2.104 nan 63.200 nan 0.000 0.234 293 S HN 0.946 nan 8.310 nan 0.000 0.455 294 S N 0.000 115.693 115.700 -0.012 0.000 2.498 294 S HA 0.000 4.471 4.470 0.001 0.000 0.327 294 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 294 S CB 0.000 nan 63.200 nan 0.000 0.593 294 S HN 0.000 nan 8.310 nan 0.000 0.517