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 2vve_1_B DATA FIRST_RESID 85 DATA SEQUENCE EQTTKSRDVN SFQIPLRDGV RELLPEDASR NRASIKSPVD IWIGGENMTA DATA SEQUENCE LNGIVDGGRK FEAGQEFQIN TFGSVNYWVS DEEIRVFKEY SARAKYAQNE DATA SEQUENCE GRTALEANNV PFFDIDVPPE LDGVPFSLKA RVRHKSKGVD GLGDYTSISV DATA SEQUENCE KPAFYITEGD ETTDTLIKYT SYGSTGSHSG YDFDDNTLDV MVTLSAGVHR DATA SEQUENCE VFPVETELDY DAVQEVQHDW YDESFTTFIE VYSDDPLLTV KGYAQILMER DATA SEQUENCE T 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 85 E HA 0.000 nan 4.350 nan 0.000 0.291 85 E C 0.000 176.597 176.600 -0.005 0.000 1.382 85 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 85 E CB 0.000 29.723 29.700 0.037 0.000 0.812 86 Q N 1.873 121.664 119.800 -0.014 0.000 2.392 86 Q HA 0.385 4.726 4.340 0.001 0.000 0.262 86 Q C 0.528 176.523 176.000 -0.009 0.000 1.003 86 Q CA 0.519 56.319 55.803 -0.004 0.000 0.888 86 Q CB -0.310 28.423 28.738 -0.007 0.000 1.260 86 Q HN 0.367 nan 8.270 nan 0.000 0.435 87 T N -0.149 114.409 114.554 0.007 0.000 2.926 87 T HA 0.499 4.850 4.350 0.001 0.000 0.307 87 T C 0.489 175.188 174.700 -0.002 0.000 1.059 87 T CA 0.131 62.237 62.100 0.010 0.000 1.122 87 T CB 0.558 69.438 68.868 0.021 0.000 0.972 87 T HN 1.228 nan 8.240 nan 0.000 0.545 88 T N -0.584 113.968 114.554 -0.004 0.000 2.906 88 T HA 0.565 4.916 4.350 0.001 0.000 0.295 88 T C -0.627 174.072 174.700 -0.001 0.000 1.075 88 T CA -1.339 60.756 62.100 -0.008 0.000 1.005 88 T CB 1.401 70.257 68.868 -0.021 0.000 1.136 88 T HN 0.651 nan 8.240 nan 0.000 0.498 89 K N 1.210 121.609 120.400 -0.001 0.000 2.237 89 K HA 0.495 4.816 4.320 0.001 0.000 0.270 89 K C -0.079 176.522 176.600 0.002 0.000 1.015 89 K CA -0.490 55.798 56.287 0.002 0.000 0.949 89 K CB 0.729 33.230 32.500 0.001 0.000 0.976 89 K HN 0.527 nan 8.250 nan 0.000 0.472 90 S N 1.835 117.538 115.700 0.006 0.000 2.489 90 S HA 0.142 4.613 4.470 0.001 0.000 0.277 90 S C 0.898 175.501 174.600 0.005 0.000 1.230 90 S CA -0.554 57.650 58.200 0.007 0.000 1.053 90 S CB 1.281 64.487 63.200 0.012 0.000 0.955 90 S HN 0.554 nan 8.310 nan 0.000 0.488 91 R N 1.792 122.294 120.500 0.004 0.000 2.090 91 R HA 0.061 4.402 4.340 0.001 0.000 0.219 91 R C -0.601 175.702 176.300 0.005 0.000 1.100 91 R CA 0.786 56.888 56.100 0.003 0.000 0.991 91 R CB 0.224 30.524 30.300 0.001 0.000 0.893 91 R HN 0.542 nan 8.270 nan 0.000 0.443 92 D N 0.504 120.910 120.400 0.009 0.000 2.192 92 D HA 0.162 4.803 4.640 0.001 0.000 0.246 92 D C -1.228 175.084 176.300 0.020 0.000 1.042 92 D CA -0.329 53.679 54.000 0.013 0.000 0.847 92 D CB 2.565 43.373 40.800 0.014 0.000 1.186 92 D HN -0.115 nan 8.370 nan 0.000 0.461 93 V N 2.289 122.215 119.914 0.020 0.000 2.483 93 V HA 0.461 4.582 4.120 0.001 0.000 0.295 93 V C -1.005 175.117 176.094 0.046 0.000 1.035 93 V CA -0.424 61.892 62.300 0.027 0.000 0.896 93 V CB 1.205 33.035 31.823 0.011 0.000 0.986 93 V HN 0.471 nan 8.190 nan 0.000 0.447 94 N N 3.508 122.257 118.700 0.081 0.000 2.352 94 N HA 0.555 5.295 4.740 0.001 0.000 0.291 94 N C -1.428 174.198 175.510 0.193 0.000 1.040 94 N CA -0.372 52.761 53.050 0.138 0.000 0.864 94 N CB 2.181 40.763 38.487 0.159 0.000 1.440 94 N HN 0.647 nan 8.380 nan 0.000 0.483 95 S N 1.976 117.766 115.700 0.151 0.000 2.454 95 S HA 0.775 5.246 4.470 0.001 0.000 0.306 95 S C -1.070 173.640 174.600 0.183 0.000 1.100 95 S CA -0.625 57.611 58.200 0.059 0.000 1.087 95 S CB 0.185 63.375 63.200 -0.016 0.000 1.019 95 S HN 0.527 nan 8.310 nan 0.000 0.480 96 F N -0.112 119.821 119.950 -0.029 0.000 2.779 96 F HA 0.633 5.161 4.527 0.001 0.000 0.316 96 F C -1.214 174.578 175.800 -0.015 0.000 1.164 96 F CA -1.208 56.780 58.000 -0.020 0.000 0.924 96 F CB 1.096 40.091 39.000 -0.008 0.000 1.348 96 F HN 0.333 nan 8.300 nan 0.000 0.467 97 Q N 1.281 121.205 119.800 0.206 0.000 2.365 97 Q HA 0.624 4.965 4.340 0.001 0.000 0.269 97 Q C -1.592 174.587 176.000 0.300 0.000 1.061 97 Q CA -1.110 54.777 55.803 0.140 0.000 0.816 97 Q CB 2.935 31.733 28.738 0.100 0.000 1.325 97 Q HN 0.510 nan 8.270 nan 0.000 0.446 98 I N 4.096 124.795 120.570 0.214 0.000 2.418 98 I HA 0.332 4.503 4.170 0.001 0.000 0.287 98 I C -2.339 173.770 176.117 -0.013 0.000 1.008 98 I CA -2.646 58.749 61.300 0.159 0.000 1.104 98 I CB 1.474 39.526 38.000 0.086 0.000 1.264 98 I HN 0.342 nan 8.210 nan 0.000 0.438 99 P HA 0.190 nan 4.420 nan 0.000 0.267 99 P C -0.804 176.272 177.300 -0.374 0.000 1.205 99 P CA -0.112 62.619 63.100 -0.615 0.000 0.765 99 P CB 0.828 32.298 31.700 -0.383 0.000 0.828 100 L N 4.727 125.688 121.223 -0.437 0.000 2.272 100 L HA 0.442 4.783 4.340 0.001 0.000 0.289 100 L C 1.229 178.021 176.870 -0.130 0.000 1.032 100 L CA -0.420 54.237 54.840 -0.305 0.000 0.810 100 L CB 0.936 42.785 42.059 -0.350 0.000 1.205 100 L HN 0.341 nan 8.230 nan 0.000 0.422 101 R N 1.165 121.705 120.500 0.066 0.000 3.151 101 R HA 0.431 4.772 4.340 0.001 0.000 0.231 101 R C -1.045 175.244 176.300 -0.017 0.000 1.511 101 R CA -1.029 55.070 56.100 -0.001 0.000 1.047 101 R CB 0.947 31.247 30.300 0.001 0.000 1.565 101 R HN 0.612 nan 8.270 nan 0.000 0.513 102 D N 0.031 120.383 120.400 -0.079 0.000 2.304 102 D HA 0.374 5.015 4.640 0.001 0.000 0.247 102 D C 0.498 176.729 176.300 -0.116 0.000 1.089 102 D CA -0.007 53.907 54.000 -0.143 0.000 0.910 102 D CB 1.255 41.990 40.800 -0.107 0.000 1.199 102 D HN 0.670 nan 8.370 nan 0.000 0.426 103 G N -0.094 108.632 108.800 -0.124 0.000 2.796 103 G HA2 -0.158 3.802 3.960 0.001 0.000 0.571 103 G HA3 -0.158 3.802 3.960 0.001 0.000 0.571 103 G C -0.531 174.399 174.900 0.050 0.000 1.370 103 G CA -0.353 44.785 45.100 0.065 0.000 0.856 103 G HN 0.653 nan 8.290 nan 0.000 0.538 104 V N 1.724 121.709 119.914 0.119 0.000 2.470 104 V HA 0.547 4.668 4.120 0.001 0.000 0.276 104 V C 1.014 176.991 176.094 -0.195 0.000 1.040 104 V CA 0.510 62.799 62.300 -0.019 0.000 1.008 104 V CB 0.628 32.461 31.823 0.017 0.000 0.990 104 V HN 0.808 nan 8.190 nan 0.000 0.477 105 R N 2.696 122.910 120.500 -0.476 0.000 2.836 105 R HA 0.464 4.805 4.340 0.001 0.000 0.269 105 R C -0.775 175.336 176.300 -0.315 0.000 1.010 105 R CA -1.007 54.853 56.100 -0.401 0.000 0.930 105 R CB 2.235 32.297 30.300 -0.397 0.000 1.218 105 R HN 0.727 nan 8.270 nan 0.000 0.473 106 E N 1.260 121.438 120.200 -0.037 0.000 2.324 106 E HA -0.005 4.346 4.350 0.001 0.000 0.271 106 E C 0.182 176.960 176.600 0.297 0.000 1.028 106 E CA -0.151 56.310 56.400 0.103 0.000 0.890 106 E CB 0.883 30.635 29.700 0.086 0.000 1.004 106 E HN 0.358 nan 8.360 nan 0.000 0.431 107 L N 5.378 126.821 121.223 0.367 0.000 2.102 107 L HA 0.211 4.552 4.340 0.001 0.000 0.202 107 L C -0.205 176.796 176.870 0.219 0.000 1.076 107 L CA 1.242 56.292 54.840 0.350 0.000 0.761 107 L CB 0.294 42.541 42.059 0.314 0.000 0.921 107 L HN 0.512 nan 8.230 nan 0.000 0.444 108 L N 1.134 122.464 121.223 0.179 0.000 2.410 108 L HA 0.476 4.817 4.340 0.001 0.000 0.270 108 L C -2.435 174.504 176.870 0.116 0.000 0.983 108 L CA -1.964 52.967 54.840 0.152 0.000 0.822 108 L CB 1.777 43.917 42.059 0.134 0.000 1.285 108 L HN -0.080 nan 8.230 nan 0.000 0.409 109 P HA 0.065 nan 4.420 nan 0.000 0.276 109 P C -0.761 176.589 177.300 0.083 0.000 1.244 109 P CA -0.480 62.666 63.100 0.077 0.000 0.801 109 P CB 0.865 32.601 31.700 0.060 0.000 1.006 110 E N 0.981 121.227 120.200 0.077 0.000 2.480 110 E HA -0.025 4.326 4.350 0.001 0.000 0.258 110 E C -0.735 175.947 176.600 0.138 0.000 0.984 110 E CA 0.388 56.856 56.400 0.114 0.000 0.930 110 E CB -0.073 29.694 29.700 0.110 0.000 0.936 110 E HN 0.264 nan 8.360 nan 0.000 0.466 111 D N 3.512 124.029 120.400 0.194 0.000 2.478 111 D HA 0.224 4.864 4.640 0.001 0.000 0.240 111 D C 0.137 176.542 176.300 0.176 0.000 1.364 111 D CA -0.101 53.985 54.000 0.143 0.000 0.987 111 D CB 1.153 42.013 40.800 0.100 0.000 1.328 111 D HN 0.393 nan 8.370 nan 0.000 0.584 112 A N 2.530 125.397 122.820 0.079 0.000 2.024 112 A HA -0.126 4.195 4.320 0.001 0.000 0.220 112 A C 1.887 179.384 177.584 -0.144 0.000 1.164 112 A CA 1.965 53.914 52.037 -0.145 0.000 0.643 112 A CB -0.329 18.549 19.000 -0.203 0.000 0.806 112 A HN 0.582 nan 8.150 nan 0.000 0.451 113 S N -1.194 114.483 115.700 -0.039 0.000 2.527 113 S HA 0.073 4.544 4.470 0.001 0.000 0.222 113 S C 0.944 175.556 174.600 0.020 0.000 0.985 113 S CA -0.103 58.082 58.200 -0.025 0.000 0.921 113 S CB -0.250 62.941 63.200 -0.015 0.000 0.772 113 S HN 0.529 nan 8.310 nan 0.000 0.529 114 R N 1.380 121.922 120.500 0.070 0.000 2.298 114 R HA 0.288 4.628 4.340 0.001 0.000 0.310 114 R C -0.042 176.326 176.300 0.114 0.000 1.068 114 R CA -0.123 56.035 56.100 0.097 0.000 0.957 114 R CB 0.275 30.650 30.300 0.125 0.000 1.003 114 R HN 0.238 nan 8.270 nan 0.000 0.454 115 N N 2.637 121.385 118.700 0.080 0.000 2.397 115 N HA 0.057 4.798 4.740 0.001 0.000 0.190 115 N C -0.190 175.357 175.510 0.061 0.000 1.099 115 N CA 0.255 53.350 53.050 0.075 0.000 0.876 115 N CB 0.578 39.093 38.487 0.047 0.000 1.143 115 N HN 0.506 nan 8.380 nan 0.000 0.468 116 R N 0.060 120.587 120.500 0.045 0.000 2.629 116 R HA 0.632 4.972 4.340 0.001 0.000 0.266 116 R C -2.104 174.195 176.300 -0.000 0.000 1.051 116 R CA -0.509 55.602 56.100 0.018 0.000 0.895 116 R CB 1.714 32.017 30.300 0.005 0.000 1.246 116 R HN -0.018 nan 8.270 nan 0.000 0.459 117 A N 1.863 124.659 122.820 -0.039 0.000 2.398 117 A HA 0.554 4.875 4.320 0.001 0.000 0.301 117 A C -1.378 176.099 177.584 -0.179 0.000 1.041 117 A CA -0.512 51.468 52.037 -0.096 0.000 0.711 117 A CB 2.137 21.086 19.000 -0.085 0.000 1.240 117 A HN 0.473 nan 8.150 nan 0.000 0.420 118 S N 1.893 117.461 115.700 -0.220 0.000 2.456 118 S HA 0.763 5.234 4.470 0.001 0.000 0.316 118 S C -0.710 173.649 174.600 -0.402 0.000 1.089 118 S CA -0.358 57.669 58.200 -0.288 0.000 1.101 118 S CB -0.061 63.025 63.200 -0.190 0.000 0.995 118 S HN 0.501 nan 8.310 nan 0.000 0.468 119 I N 3.960 124.150 120.570 -0.634 0.000 2.608 119 I HA 0.545 4.716 4.170 0.001 0.000 0.295 119 I C -0.375 175.346 176.117 -0.660 0.000 1.049 119 I CA -0.644 60.214 61.300 -0.737 0.000 1.063 119 I CB 2.257 39.623 38.000 -1.057 0.000 1.248 119 I HN 0.423 nan 8.210 nan 0.000 0.424 120 K N 3.578 123.764 120.400 -0.356 0.000 2.471 120 K HA 0.545 4.866 4.320 0.001 0.000 0.252 120 K C -1.292 175.261 176.600 -0.077 0.000 0.938 120 K CA -0.348 55.846 56.287 -0.155 0.000 0.796 120 K CB 2.004 34.442 32.500 -0.103 0.000 1.161 120 K HN 0.625 nan 8.250 nan 0.000 0.425 121 S N 3.829 119.549 115.700 0.033 0.000 2.525 121 S HA 0.433 4.903 4.470 0.001 0.000 0.290 121 S C -1.707 172.907 174.600 0.024 0.000 1.152 121 S CA -1.871 56.345 58.200 0.027 0.000 1.072 121 S CB 1.145 64.395 63.200 0.082 0.000 1.027 121 S HN 0.579 nan 8.310 nan 0.000 0.500 122 P HA 0.056 nan 4.420 nan 0.000 0.233 122 P C 0.268 177.576 177.300 0.013 0.000 1.167 122 P CA 0.510 63.616 63.100 0.011 0.000 0.770 122 P CB -0.191 31.517 31.700 0.012 0.000 0.837 123 V N -3.964 115.958 119.914 0.014 0.000 3.001 123 V HA 0.534 4.655 4.120 0.001 0.000 0.314 123 V C -0.623 175.497 176.094 0.043 0.000 1.099 123 V CA -1.375 60.940 62.300 0.025 0.000 0.989 123 V CB 1.424 33.254 31.823 0.012 0.000 1.040 123 V HN -0.335 nan 8.190 nan 0.000 0.434 124 D N 1.805 122.232 120.400 0.046 0.000 2.525 124 D HA 0.334 4.975 4.640 0.001 0.000 0.235 124 D C -0.411 175.929 176.300 0.067 0.000 1.137 124 D CA 1.075 55.064 54.000 -0.019 0.000 0.868 124 D CB 0.894 41.676 40.800 -0.030 0.000 1.180 124 D HN 0.798 nan 8.370 nan 0.000 0.465 125 I N 2.088 122.624 120.570 -0.057 0.000 2.569 125 I HA 0.281 4.451 4.170 0.001 0.000 0.290 125 I C -1.143 175.038 176.117 0.107 0.000 1.088 125 I CA -0.856 60.562 61.300 0.196 0.000 1.047 125 I CB 1.335 39.450 38.000 0.191 0.000 1.237 125 I HN 0.223 nan 8.210 nan 0.000 0.421 126 W N 7.965 129.445 121.300 0.300 0.000 2.433 126 W HA 0.474 5.135 4.660 0.001 0.000 0.315 126 W C -0.754 175.928 176.519 0.271 0.000 1.087 126 W CA -0.684 56.812 57.345 0.251 0.000 1.205 126 W CB 1.791 31.402 29.460 0.253 0.000 1.288 126 W HN 0.150 nan 8.180 nan 0.000 0.504 127 I N 2.686 123.483 120.570 0.379 0.000 2.509 127 I HA 0.689 4.860 4.170 0.001 0.000 0.293 127 I C 0.393 176.659 176.117 0.248 0.000 1.020 127 I CA -0.406 61.085 61.300 0.320 0.000 1.088 127 I CB 1.189 39.355 38.000 0.277 0.000 1.267 127 I HN 0.511 nan 8.210 nan 0.000 0.430 128 G N 2.906 111.825 108.800 0.198 0.000 2.600 128 G HA2 0.640 4.600 3.960 0.001 0.000 0.293 128 G HA3 0.640 4.600 3.960 0.001 0.000 0.293 128 G C -0.570 174.388 174.900 0.096 0.000 1.408 128 G CA -0.179 45.000 45.100 0.131 0.000 0.782 128 G HN 0.778 nan 8.290 nan 0.000 0.482 129 G N -1.131 107.705 108.800 0.059 0.000 2.714 129 G HA2 0.434 4.395 3.960 0.001 0.000 0.197 129 G HA3 0.434 4.395 3.960 0.001 0.000 0.197 129 G C 0.666 175.579 174.900 0.022 0.000 1.449 129 G CA 0.209 45.329 45.100 0.034 0.000 1.065 129 G HN 0.591 nan 8.290 nan 0.000 0.575 130 E N 0.754 120.958 120.200 0.006 0.000 2.204 130 E HA -0.152 4.199 4.350 0.001 0.000 0.195 130 E C 1.963 178.561 176.600 -0.003 0.000 0.990 130 E CA 1.158 57.558 56.400 0.000 0.000 0.821 130 E CB -0.010 29.687 29.700 -0.005 0.000 0.750 130 E HN 0.536 nan 8.360 nan 0.000 0.477 131 N N 0.739 119.437 118.700 -0.003 0.000 2.461 131 N HA -0.087 4.653 4.740 0.001 0.000 0.188 131 N C 0.627 176.127 175.510 -0.017 0.000 1.134 131 N CA 0.090 53.134 53.050 -0.011 0.000 0.878 131 N CB -0.083 38.397 38.487 -0.011 0.000 0.972 131 N HN 0.136 nan 8.380 nan 0.000 0.456 132 M N 2.082 121.678 119.600 -0.006 0.000 2.219 132 M HA 0.049 4.529 4.480 0.001 0.000 0.353 132 M C -0.499 175.776 176.300 -0.043 0.000 1.304 132 M CA 0.332 55.624 55.300 -0.013 0.000 1.115 132 M CB 0.434 33.051 32.600 0.028 0.000 1.664 132 M HN 0.263 nan 8.290 nan 0.000 0.459 133 T N 2.058 116.559 114.554 -0.089 0.000 2.896 133 T HA 0.850 5.201 4.350 0.001 0.000 0.297 133 T C -1.115 173.443 174.700 -0.237 0.000 1.108 133 T CA -0.995 61.032 62.100 -0.122 0.000 1.004 133 T CB 1.882 70.691 68.868 -0.100 0.000 1.159 133 T HN 0.749 nan 8.240 nan 0.000 0.499 134 A N 2.656 125.319 122.820 -0.263 0.000 2.466 134 A HA 0.653 4.974 4.320 0.001 0.000 0.291 134 A C -0.836 176.592 177.584 -0.260 0.000 1.234 134 A CA -0.758 51.013 52.037 -0.444 0.000 0.752 134 A CB 0.684 19.215 19.000 -0.781 0.000 1.153 134 A HN 0.904 nan 8.150 nan 0.000 0.458 135 L N 2.950 124.029 121.223 -0.239 0.000 2.287 135 L HA 0.412 4.753 4.340 0.001 0.000 0.287 135 L C -0.330 176.447 176.870 -0.155 0.000 1.022 135 L CA -0.030 54.718 54.840 -0.152 0.000 0.814 135 L CB 0.607 42.595 42.059 -0.120 0.000 1.217 135 L HN 0.869 nan 8.230 nan 0.000 0.420 136 N N 4.193 122.831 118.700 -0.103 0.000 2.735 136 N HA -0.205 4.536 4.740 0.001 0.000 0.248 136 N C 1.012 176.457 175.510 -0.107 0.000 1.083 136 N CA 1.201 54.202 53.050 -0.082 0.000 0.703 136 N CB -1.180 37.262 38.487 -0.074 0.000 1.005 136 N HN 1.127 nan 8.380 nan 0.000 0.550 137 G N -1.214 107.506 108.800 -0.132 0.000 2.179 137 G HA2 -0.322 3.639 3.960 0.001 0.000 0.260 137 G HA3 -0.322 3.639 3.960 0.001 0.000 0.260 137 G C 0.127 174.732 174.900 -0.491 0.000 0.977 137 G CA 0.469 45.468 45.100 -0.168 0.000 0.641 137 G HN 0.512 nan 8.290 nan 0.000 0.533 138 I N 1.392 121.688 120.570 -0.457 0.000 2.321 138 I HA 0.422 4.593 4.170 0.001 0.000 0.291 138 I C 0.480 176.225 176.117 -0.619 0.000 0.998 138 I CA -1.054 59.951 61.300 -0.493 0.000 1.227 138 I CB 1.784 39.615 38.000 -0.281 0.000 1.368 138 I HN -0.130 nan 8.210 nan 0.000 0.466 139 V N 5.237 124.687 119.914 -0.774 0.000 2.465 139 V HA 0.195 4.315 4.120 0.001 0.000 0.279 139 V C -0.263 175.626 176.094 -0.341 0.000 1.045 139 V CA -0.220 61.672 62.300 -0.681 0.000 0.938 139 V CB 1.565 32.870 31.823 -0.864 0.000 0.986 139 V HN 0.672 nan 8.190 nan 0.000 0.467 140 D N 2.693 122.947 120.400 -0.243 0.000 2.350 140 D HA 0.604 5.245 4.640 0.001 0.000 0.245 140 D C 0.705 176.956 176.300 -0.081 0.000 1.036 140 D CA 0.667 54.586 54.000 -0.134 0.000 0.848 140 D CB 1.639 42.370 40.800 -0.116 0.000 1.307 140 D HN 0.867 nan 8.370 nan 0.000 0.469 141 G N 1.813 110.590 108.800 -0.039 0.000 2.176 141 G HA2 -0.006 3.954 3.960 0.001 0.000 0.252 141 G HA3 -0.006 3.954 3.960 0.001 0.000 0.252 141 G C 0.426 175.344 174.900 0.031 0.000 1.024 141 G CA 0.086 45.182 45.100 -0.007 0.000 0.755 141 G HN 0.778 nan 8.290 nan 0.000 0.507 142 G N -0.942 107.894 108.800 0.061 0.000 2.605 142 G HA2 0.953 4.914 3.960 0.001 0.000 0.296 142 G HA3 0.953 4.914 3.960 0.001 0.000 0.296 142 G C -0.503 174.498 174.900 0.169 0.000 1.304 142 G CA -0.374 44.820 45.100 0.157 0.000 0.941 142 G HN 1.105 nan 8.290 nan 0.000 0.475 143 R N -0.463 120.110 120.500 0.123 0.000 2.771 143 R HA 0.668 5.009 4.340 0.001 0.000 0.274 143 R C -0.740 175.316 176.300 -0.408 0.000 0.987 143 R CA -1.058 54.990 56.100 -0.087 0.000 0.908 143 R CB 2.087 32.261 30.300 -0.209 0.000 1.213 143 R HN 0.439 nan 8.270 nan 0.000 0.468 144 K N 2.310 122.261 120.400 -0.748 0.000 2.249 144 K HA 0.267 4.588 4.320 0.001 0.000 0.280 144 K C -1.372 174.612 176.600 -1.028 0.000 1.033 144 K CA -0.352 55.238 56.287 -1.162 0.000 0.946 144 K CB 0.562 32.306 32.500 -1.259 0.000 1.005 144 K HN 0.473 nan 8.250 nan 0.000 0.469 145 F N 2.389 121.945 119.950 -0.656 0.000 2.508 145 F HA 0.256 4.783 4.527 0.001 0.000 0.325 145 F C 0.505 176.085 175.800 -0.367 0.000 1.090 145 F CA -0.855 56.828 58.000 -0.528 0.000 0.945 145 F CB 1.503 39.976 39.000 -0.878 0.000 1.156 145 F HN 0.413 nan 8.300 nan 0.000 0.463 146 E N 1.296 121.453 120.200 -0.071 0.000 2.373 146 E HA 0.336 4.686 4.350 0.001 0.000 0.263 146 E C -0.157 176.452 176.600 0.015 0.000 1.073 146 E CA -0.418 55.945 56.400 -0.062 0.000 0.894 146 E CB 1.025 30.701 29.700 -0.041 0.000 1.008 146 E HN 0.681 nan 8.360 nan 0.000 0.420 147 A N 1.171 123.994 122.820 0.004 0.000 2.584 147 A HA 0.281 4.602 4.320 0.001 0.000 0.239 147 A C 1.348 178.953 177.584 0.035 0.000 1.043 147 A CA 0.970 53.024 52.037 0.027 0.000 0.756 147 A CB -0.657 18.355 19.000 0.019 0.000 0.963 147 A HN 0.834 nan 8.150 nan 0.000 0.511 148 G N 0.839 109.665 108.800 0.043 0.000 2.184 148 G HA2 -0.291 3.670 3.960 0.001 0.000 0.264 148 G HA3 -0.291 3.670 3.960 0.001 0.000 0.264 148 G C 0.405 175.337 174.900 0.053 0.000 0.975 148 G CA 0.673 45.794 45.100 0.035 0.000 0.642 148 G HN 1.235 nan 8.290 nan 0.000 0.536 149 Q N 0.656 120.514 119.800 0.098 0.000 2.295 149 Q HA 0.466 4.807 4.340 0.001 0.000 0.259 149 Q C 0.023 176.136 176.000 0.188 0.000 0.976 149 Q CA -0.354 55.534 55.803 0.142 0.000 0.923 149 Q CB 0.477 29.324 28.738 0.182 0.000 1.185 149 Q HN 0.359 nan 8.270 nan 0.000 0.410 150 E N 4.026 124.287 120.200 0.102 0.000 2.290 150 E HA 0.273 4.624 4.350 0.001 0.000 0.277 150 E C -1.344 175.320 176.600 0.107 0.000 1.035 150 E CA -0.046 56.366 56.400 0.019 0.000 0.873 150 E CB 0.298 29.979 29.700 -0.031 0.000 1.029 150 E HN 0.417 nan 8.360 nan 0.000 0.419 151 F N 1.238 121.094 119.950 -0.156 0.000 2.629 151 F HA 0.665 5.193 4.527 0.001 0.000 0.316 151 F C -1.077 174.587 175.800 -0.226 0.000 1.081 151 F CA -1.232 56.635 58.000 -0.222 0.000 0.954 151 F CB 1.253 39.927 39.000 -0.542 0.000 1.337 151 F HN 0.178 nan 8.300 nan 0.000 0.474 152 Q N 1.799 121.565 119.800 -0.057 0.000 2.365 152 Q HA 0.661 5.001 4.340 0.001 0.000 0.269 152 Q C -1.316 174.680 176.000 -0.007 0.000 1.061 152 Q CA -0.614 55.124 55.803 -0.108 0.000 0.816 152 Q CB 2.759 31.469 28.738 -0.046 0.000 1.325 152 Q HN 0.570 nan 8.270 nan 0.000 0.446 153 I N 2.104 122.650 120.570 -0.040 0.000 2.447 153 I HA 0.346 4.516 4.170 0.001 0.000 0.287 153 I C -0.491 175.636 176.117 0.017 0.000 1.023 153 I CA -0.641 60.673 61.300 0.023 0.000 1.083 153 I CB 1.776 39.802 38.000 0.044 0.000 1.245 153 I HN 0.607 nan 8.210 nan 0.000 0.434 154 N N 3.262 121.983 118.700 0.036 0.000 2.328 154 N HA 0.070 4.811 4.740 0.001 0.000 0.247 154 N C 0.401 175.949 175.510 0.063 0.000 1.165 154 N CA -0.089 52.987 53.050 0.044 0.000 0.873 154 N CB 0.824 39.336 38.487 0.043 0.000 1.125 154 N HN 0.683 nan 8.380 nan 0.000 0.513 155 T N -2.181 112.400 114.554 0.046 0.000 2.902 155 T HA 0.362 4.713 4.350 0.001 0.000 0.280 155 T C 0.906 175.650 174.700 0.073 0.000 0.992 155 T CA -0.746 61.362 62.100 0.013 0.000 1.015 155 T CB 0.708 69.534 68.868 -0.071 0.000 1.044 155 T HN 0.130 nan 8.240 nan 0.000 0.520 156 F N -0.992 118.978 119.950 0.034 0.000 2.721 156 F HA 0.583 5.110 4.527 0.001 0.000 0.301 156 F C 0.840 176.662 175.800 0.036 0.000 1.096 156 F CA -0.878 57.142 58.000 0.033 0.000 1.308 156 F CB -0.529 38.486 39.000 0.026 0.000 1.086 156 F HN 0.790 nan 8.300 nan 0.000 0.587 157 G N 0.754 109.307 108.800 -0.411 0.000 2.510 157 G HA2 0.372 4.333 3.960 0.001 0.000 0.280 157 G HA3 0.372 4.333 3.960 0.001 0.000 0.280 157 G C -0.577 174.283 174.900 -0.066 0.000 1.386 157 G CA -0.159 44.780 45.100 -0.269 0.000 1.047 157 G HN 0.442 nan 8.290 nan 0.000 0.527 158 S N -1.589 114.089 115.700 -0.036 0.000 2.564 158 S HA 0.466 4.936 4.470 0.001 0.000 0.278 158 S C -0.417 174.199 174.600 0.027 0.000 1.333 158 S CA -0.545 57.665 58.200 0.017 0.000 1.048 158 S CB 1.445 64.659 63.200 0.022 0.000 0.900 158 S HN 0.570 nan 8.310 nan 0.000 0.505 159 V N 3.606 123.561 119.914 0.068 0.000 2.531 159 V HA 0.457 4.578 4.120 0.001 0.000 0.301 159 V C -0.570 175.606 176.094 0.138 0.000 1.034 159 V CA -0.976 61.383 62.300 0.099 0.000 0.865 159 V CB 1.590 33.481 31.823 0.113 0.000 0.995 159 V HN 0.915 nan 8.190 nan 0.000 0.424 160 N N 2.981 121.762 118.700 0.134 0.000 2.466 160 N HA 0.601 5.342 4.740 0.001 0.000 0.294 160 N C -0.956 174.696 175.510 0.236 0.000 1.129 160 N CA -0.324 52.804 53.050 0.130 0.000 0.931 160 N CB 2.382 40.904 38.487 0.058 0.000 1.193 160 N HN 0.786 nan 8.380 nan 0.000 0.500 161 Y N -1.583 118.821 120.300 0.174 0.000 2.602 161 Y HA 0.763 5.313 4.550 0.001 0.000 0.342 161 Y C -1.396 174.689 175.900 0.308 0.000 1.029 161 Y CA -1.372 56.870 58.100 0.236 0.000 1.080 161 Y CB 1.492 40.065 38.460 0.187 0.000 1.284 161 Y HN 0.609 nan 8.280 nan 0.000 0.485 162 W N 3.602 125.098 121.300 0.327 0.000 3.274 162 W HA 0.524 5.185 4.660 0.001 0.000 0.327 162 W C -1.044 175.725 176.519 0.417 0.000 1.172 162 W CA -0.517 56.949 57.345 0.203 0.000 1.217 162 W CB 2.224 31.698 29.460 0.024 0.000 1.376 162 W HN 0.687 nan 8.180 nan 0.000 0.507 163 V N 1.182 120.880 119.914 -0.360 0.000 3.350 163 V HA 0.500 4.621 4.120 0.001 0.000 0.246 163 V C -0.063 175.319 176.094 -1.187 0.000 1.363 163 V CA 0.749 62.831 62.300 -0.365 0.000 1.162 163 V CB 0.352 32.127 31.823 -0.080 0.000 0.947 163 V HN 0.566 nan 8.190 nan 0.000 0.454 164 S N -0.516 114.127 115.700 -1.760 0.000 2.558 164 S HA 0.448 4.919 4.470 0.001 0.000 0.277 164 S C -1.214 172.948 174.600 -0.731 0.000 1.143 164 S CA -0.119 57.391 58.200 -1.149 0.000 0.865 164 S CB 1.942 64.849 63.200 -0.489 0.000 1.102 164 S HN 0.284 nan 8.310 nan 0.000 0.454 165 D N 1.671 121.980 120.400 -0.152 0.000 2.363 165 D HA 0.184 4.824 4.640 0.001 0.000 0.214 165 D C -0.211 176.068 176.300 -0.034 0.000 1.093 165 D CA 0.168 54.194 54.000 0.042 0.000 0.837 165 D CB 0.445 41.375 40.800 0.217 0.000 0.948 165 D HN 0.566 nan 8.370 nan 0.000 0.507 166 E N 0.701 120.845 120.200 -0.094 0.000 2.257 166 E HA 0.177 4.528 4.350 0.001 0.000 0.278 166 E C 1.128 177.674 176.600 -0.091 0.000 1.049 166 E CA 0.030 56.376 56.400 -0.089 0.000 0.876 166 E CB 1.113 30.748 29.700 -0.108 0.000 1.035 166 E HN 0.302 nan 8.360 nan 0.000 0.419 167 E N 4.483 124.642 120.200 -0.068 0.000 2.158 167 E HA -0.019 4.331 4.350 0.001 0.000 0.191 167 E C 1.109 177.677 176.600 -0.053 0.000 0.982 167 E CA 0.936 57.303 56.400 -0.054 0.000 0.823 167 E CB -0.353 29.326 29.700 -0.035 0.000 0.766 167 E HN 0.592 nan 8.360 nan 0.000 0.468 168 I N -2.857 117.676 120.570 -0.062 0.000 2.924 168 I HA 0.731 4.902 4.170 0.001 0.000 0.316 168 I C 0.005 176.058 176.117 -0.107 0.000 1.014 168 I CA -1.390 59.885 61.300 -0.042 0.000 1.106 168 I CB 1.981 39.979 38.000 -0.004 0.000 1.311 168 I HN -0.018 nan 8.210 nan 0.000 0.502 169 R N 3.193 123.606 120.500 -0.144 0.000 2.205 169 R HA 0.447 4.787 4.340 0.001 0.000 0.342 169 R C -1.614 174.437 176.300 -0.415 0.000 1.058 169 R CA -0.381 55.510 56.100 -0.348 0.000 0.904 169 R CB 0.482 30.474 30.300 -0.513 0.000 1.089 169 R HN 0.606 nan 8.270 nan 0.000 0.471 170 V N 7.803 127.521 119.914 -0.327 0.000 2.353 170 V HA 0.156 4.276 4.120 0.001 0.000 0.264 170 V C 0.545 176.426 176.094 -0.354 0.000 1.049 170 V CA -0.149 62.008 62.300 -0.238 0.000 0.896 170 V CB 0.260 32.000 31.823 -0.139 0.000 1.025 170 V HN 0.774 nan 8.190 nan 0.000 0.475 171 F N 2.523 122.321 119.950 -0.253 0.000 2.163 171 F HA 0.166 4.694 4.527 0.001 0.000 0.297 171 F C 1.332 176.773 175.800 -0.599 0.000 1.094 171 F CA 1.091 58.771 58.000 -0.533 0.000 1.290 171 F CB 0.198 38.552 39.000 -1.077 0.000 1.017 171 F HN 0.290 nan 8.300 nan 0.000 0.483 172 K N -0.127 120.063 120.400 -0.350 0.000 2.568 172 K HA 0.346 4.667 4.320 0.001 0.000 0.273 172 K C -1.299 175.142 176.600 -0.266 0.000 0.951 172 K CA -0.524 55.542 56.287 -0.368 0.000 0.854 172 K CB 2.296 34.497 32.500 -0.498 0.000 1.424 172 K HN -0.005 nan 8.250 nan 0.000 0.427 173 E N 1.380 121.378 120.200 -0.336 0.000 2.234 173 E HA 0.406 4.757 4.350 0.001 0.000 0.266 173 E C -1.186 175.222 176.600 -0.320 0.000 0.877 173 E CA -0.720 55.562 56.400 -0.196 0.000 0.758 173 E CB 1.725 31.371 29.700 -0.090 0.000 1.170 173 E HN 0.289 nan 8.360 nan 0.000 0.415 174 Y N 0.483 120.839 120.300 0.094 0.000 2.393 174 Y HA 0.157 4.708 4.550 0.001 0.000 0.341 174 Y C 1.205 177.140 175.900 0.058 0.000 0.988 174 Y CA -0.536 57.615 58.100 0.086 0.000 1.078 174 Y CB 2.040 40.582 38.460 0.137 0.000 1.203 174 Y HN 0.598 nan 8.280 nan 0.000 0.453 175 S N 0.366 116.186 115.700 0.200 0.000 2.497 175 S HA 0.427 4.897 4.470 0.001 0.000 0.218 175 S C 0.755 175.421 174.600 0.109 0.000 1.023 175 S CA 0.063 58.331 58.200 0.114 0.000 0.913 175 S CB 0.073 63.313 63.200 0.066 0.000 0.800 175 S HN 0.599 nan 8.310 nan 0.000 0.505 176 A N 2.225 125.136 122.820 0.151 0.000 2.340 176 A HA 0.568 4.889 4.320 0.001 0.000 0.268 176 A C 0.305 177.915 177.584 0.043 0.000 1.100 176 A CA -0.724 51.365 52.037 0.087 0.000 0.803 176 A CB 0.276 19.333 19.000 0.095 0.000 1.043 176 A HN 0.437 nan 8.150 nan 0.000 0.488 177 R N 0.848 121.343 120.500 -0.008 0.000 2.489 177 R HA 0.296 4.637 4.340 0.001 0.000 0.287 177 R C 0.562 176.809 176.300 -0.090 0.000 1.053 177 R CA 0.330 56.395 56.100 -0.059 0.000 1.036 177 R CB 0.578 30.817 30.300 -0.102 0.000 0.966 177 R HN 0.830 nan 8.270 nan 0.000 0.432 178 A N 3.904 126.676 122.820 -0.080 0.000 2.425 178 A HA 0.120 4.441 4.320 0.001 0.000 0.242 178 A C -0.054 177.440 177.584 -0.150 0.000 1.077 178 A CA -0.230 51.771 52.037 -0.061 0.000 0.781 178 A CB 0.388 19.488 19.000 0.166 0.000 1.020 178 A HN 0.485 nan 8.150 nan 0.000 0.494 179 K N 1.038 121.390 120.400 -0.080 0.000 2.185 179 K HA 0.206 4.527 4.320 0.001 0.000 0.271 179 K C -1.023 175.538 176.600 -0.065 0.000 1.013 179 K CA 0.032 56.282 56.287 -0.062 0.000 0.943 179 K CB 0.280 32.847 32.500 0.111 0.000 0.998 179 K HN 0.561 nan 8.250 nan 0.000 0.468 180 Y N 0.474 120.779 120.300 0.008 0.000 2.544 180 Y HA 0.215 4.765 4.550 0.001 0.000 0.330 180 Y C 0.709 176.754 175.900 0.240 0.000 1.136 180 Y CA 0.149 58.309 58.100 0.101 0.000 1.417 180 Y CB 0.523 38.915 38.460 -0.114 0.000 1.229 180 Y HN 0.577 nan 8.280 nan 0.000 0.532 181 A N 3.915 127.018 122.820 0.473 0.000 2.488 181 A HA 0.518 4.839 4.320 0.001 0.000 0.295 181 A C -0.966 176.646 177.584 0.048 0.000 1.045 181 A CA -1.071 51.059 52.037 0.156 0.000 0.703 181 A CB 1.176 20.273 19.000 0.161 0.000 1.271 181 A HN 0.735 nan 8.150 nan 0.000 0.400 182 Q N 0.697 120.202 119.800 -0.492 0.000 2.249 182 Q HA 0.236 4.577 4.340 0.001 0.000 0.226 182 Q C -0.153 175.608 176.000 -0.398 0.000 0.983 182 Q CA -0.971 54.527 55.803 -0.509 0.000 0.930 182 Q CB 0.809 29.020 28.738 -0.879 0.000 1.193 182 Q HN 0.672 nan 8.270 nan 0.000 0.508 183 N N 1.869 120.234 118.700 -0.558 0.000 2.744 183 N HA -0.063 4.678 4.740 0.001 0.000 0.290 183 N C -0.313 174.929 175.510 -0.447 0.000 1.206 183 N CA 0.339 52.923 53.050 -0.777 0.000 1.119 183 N CB 0.269 38.335 38.487 -0.703 0.000 1.449 183 N HN 0.442 nan 8.380 nan 0.000 0.514 184 E N 0.884 120.870 120.200 -0.358 0.000 2.474 184 E HA 0.171 4.521 4.350 0.001 0.000 0.195 184 E C 0.849 177.338 176.600 -0.186 0.000 1.039 184 E CA -0.019 56.251 56.400 -0.217 0.000 0.881 184 E CB -0.016 29.619 29.700 -0.108 0.000 0.970 184 E HN 0.680 nan 8.360 nan 0.000 0.486 185 G N 1.748 110.409 108.800 -0.232 0.000 2.712 185 G HA2 -0.288 3.672 3.960 0.001 0.000 0.686 185 G HA3 -0.288 3.672 3.960 0.001 0.000 0.686 185 G C 0.373 175.158 174.900 -0.192 0.000 1.321 185 G CA -0.023 44.971 45.100 -0.177 0.000 0.813 185 G HN 0.191 nan 8.290 nan 0.000 0.599 186 R N -0.285 120.135 120.500 -0.133 0.000 2.083 186 R HA -0.122 4.219 4.340 0.001 0.000 0.237 186 R C 2.792 179.023 176.300 -0.114 0.000 1.137 186 R CA 2.764 58.796 56.100 -0.113 0.000 0.951 186 R CB -0.773 29.544 30.300 0.028 0.000 0.851 186 R HN 0.706 nan 8.270 nan 0.000 0.434 187 T N 0.702 115.212 114.554 -0.074 0.000 2.652 187 T HA -0.174 4.176 4.350 0.001 0.000 0.267 187 T C 1.843 176.500 174.700 -0.072 0.000 1.039 187 T CA 1.609 63.677 62.100 -0.053 0.000 1.153 187 T CB -0.397 68.445 68.868 -0.044 0.000 0.863 187 T HN 0.494 nan 8.240 nan 0.000 0.428 188 A N 0.931 123.694 122.820 -0.095 0.000 1.902 188 A HA -0.007 4.314 4.320 0.001 0.000 0.217 188 A C 2.210 179.713 177.584 -0.135 0.000 1.181 188 A CA 1.216 53.192 52.037 -0.102 0.000 0.623 188 A CB -0.765 18.202 19.000 -0.056 0.000 0.818 188 A HN 0.350 nan 8.150 nan 0.000 0.443 189 L N -0.078 121.047 121.223 -0.163 0.000 2.093 189 L HA -0.137 4.204 4.340 0.001 0.000 0.208 189 L C 2.390 179.234 176.870 -0.043 0.000 1.085 189 L CA 1.946 56.676 54.840 -0.184 0.000 0.755 189 L CB -0.660 40.982 42.059 -0.695 0.000 0.904 189 L HN 0.473 nan 8.230 nan 0.000 0.435 190 E N -0.955 119.257 120.200 0.021 0.000 2.152 190 E HA -0.145 4.206 4.350 0.001 0.000 0.192 190 E C 2.251 178.903 176.600 0.086 0.000 0.983 190 E CA 0.885 57.401 56.400 0.194 0.000 0.818 190 E CB -0.168 29.652 29.700 0.200 0.000 0.758 190 E HN 0.497 nan 8.360 nan 0.000 0.467 191 A N 1.912 124.723 122.820 -0.015 0.000 1.933 191 A HA -0.144 4.177 4.320 0.001 0.000 0.218 191 A C 1.621 179.140 177.584 -0.108 0.000 1.175 191 A CA 1.092 53.093 52.037 -0.059 0.000 0.628 191 A CB -0.239 18.703 19.000 -0.097 0.000 0.814 191 A HN 0.150 nan 8.150 nan 0.000 0.444 192 N N 0.773 119.355 118.700 -0.196 0.000 2.327 192 N HA -0.001 4.740 4.740 0.001 0.000 0.231 192 N C -0.651 174.842 175.510 -0.027 0.000 1.130 192 N CA -0.050 52.854 53.050 -0.245 0.000 0.845 192 N CB 0.001 38.023 38.487 -0.774 0.000 1.073 192 N HN 0.302 nan 8.380 nan 0.000 0.496 193 N N 0.618 119.350 118.700 0.053 0.000 2.702 193 N HA -0.150 4.591 4.740 0.001 0.000 0.255 193 N C -0.632 174.978 175.510 0.166 0.000 0.983 193 N CA 0.457 53.581 53.050 0.123 0.000 0.768 193 N CB -1.316 37.216 38.487 0.075 0.000 0.918 193 N HN 0.086 nan 8.380 nan 0.000 0.540 194 V N 0.994 121.055 119.914 0.245 0.000 2.470 194 V HA 0.142 4.263 4.120 0.001 0.000 0.276 194 V C -1.542 174.793 176.094 0.403 0.000 1.040 194 V CA -1.018 61.466 62.300 0.306 0.000 1.008 194 V CB 0.751 32.777 31.823 0.339 0.000 0.990 194 V HN 0.090 nan 8.190 nan 0.000 0.477 195 P HA 0.260 nan 4.420 nan 0.000 0.268 195 P C -0.796 176.634 177.300 0.218 0.000 1.205 195 P CA 0.164 63.352 63.100 0.148 0.000 0.771 195 P CB 0.301 32.090 31.700 0.148 0.000 0.858 196 F N 1.332 121.322 119.950 0.067 0.000 2.664 196 F HA 0.832 5.360 4.527 0.001 0.000 0.317 196 F C -1.334 174.462 175.800 -0.007 0.000 1.108 196 F CA -1.716 56.147 58.000 -0.228 0.000 0.957 196 F CB 1.022 39.515 39.000 -0.845 0.000 1.365 196 F HN 0.280 nan 8.300 nan 0.000 0.475 197 F N -1.069 118.967 119.950 0.143 0.000 2.629 197 F HA 0.771 5.299 4.527 0.001 0.000 0.316 197 F C -1.579 174.278 175.800 0.095 0.000 1.081 197 F CA -1.081 56.990 58.000 0.118 0.000 0.954 197 F CB 1.435 40.459 39.000 0.039 0.000 1.337 197 F HN 0.372 nan 8.300 nan 0.000 0.474 198 D N 1.951 122.495 120.400 0.240 0.000 2.185 198 D HA 0.527 5.167 4.640 0.001 0.000 0.247 198 D C -0.536 175.863 176.300 0.164 0.000 1.027 198 D CA -0.017 54.022 54.000 0.066 0.000 0.861 198 D CB 2.546 43.399 40.800 0.088 0.000 1.202 198 D HN 0.538 nan 8.370 nan 0.000 0.453 199 I N 1.261 121.848 120.570 0.028 0.000 2.362 199 I HA 0.116 4.287 4.170 0.001 0.000 0.289 199 I C -0.091 176.085 176.117 0.098 0.000 0.994 199 I CA -0.786 60.553 61.300 0.064 0.000 1.158 199 I CB 1.645 39.585 38.000 -0.100 0.000 1.315 199 I HN 0.069 nan 8.210 nan 0.000 0.451 200 D N 6.790 127.261 120.400 0.117 0.000 2.411 200 D HA 0.178 4.819 4.640 0.001 0.000 0.225 200 D C -0.482 175.862 176.300 0.074 0.000 1.156 200 D CA -0.221 53.831 54.000 0.085 0.000 0.874 200 D CB 1.143 41.986 40.800 0.072 0.000 1.034 200 D HN 0.078 nan 8.370 nan 0.000 0.502 201 V N 7.244 127.217 119.914 0.097 0.000 2.439 201 V HA 0.205 4.325 4.120 0.001 0.000 0.271 201 V C -1.649 174.466 176.094 0.036 0.000 1.040 201 V CA -1.152 61.180 62.300 0.053 0.000 1.002 201 V CB 0.888 32.802 31.823 0.151 0.000 1.000 201 V HN 0.517 nan 8.190 nan 0.000 0.477 202 P HA 0.198 nan 4.420 nan 0.000 0.271 202 P C -2.272 175.037 177.300 0.014 0.000 1.218 202 P CA -1.696 61.407 63.100 0.005 0.000 0.780 202 P CB 0.493 32.192 31.700 -0.003 0.000 0.901 203 P HA -0.197 nan 4.420 nan 0.000 0.216 203 P C 1.316 178.629 177.300 0.022 0.000 1.154 203 P CA 1.728 64.838 63.100 0.017 0.000 0.865 203 P CB -0.159 31.542 31.700 0.002 0.000 0.789 204 E N -1.121 119.088 120.200 0.016 0.000 2.333 204 E HA -0.103 4.248 4.350 0.001 0.000 0.198 204 E C 1.372 177.992 176.600 0.033 0.000 1.007 204 E CA 0.647 57.061 56.400 0.023 0.000 0.845 204 E CB -0.348 29.365 29.700 0.022 0.000 0.766 204 E HN 0.332 nan 8.360 nan 0.000 0.507 205 L N 0.686 121.928 121.223 0.032 0.000 2.728 205 L HA 0.103 4.444 4.340 0.001 0.000 0.238 205 L C 0.320 177.246 176.870 0.095 0.000 1.143 205 L CA -0.457 54.419 54.840 0.060 0.000 0.937 205 L CB 0.320 42.381 42.059 0.004 0.000 1.225 205 L HN -0.075 nan 8.230 nan 0.000 0.507 206 D N 1.295 121.739 120.400 0.074 0.000 2.426 206 D HA 0.125 4.765 4.640 0.001 0.000 0.261 206 D C 1.382 177.728 176.300 0.078 0.000 1.245 206 D CA 1.185 55.234 54.000 0.080 0.000 0.917 206 D CB 0.494 41.330 40.800 0.061 0.000 1.123 206 D HN 0.314 nan 8.370 nan 0.000 0.508 207 G N 2.758 111.609 108.800 0.085 0.000 2.203 207 G HA2 -0.219 3.741 3.960 0.001 0.000 0.263 207 G HA3 -0.219 3.741 3.960 0.001 0.000 0.263 207 G C 0.163 175.105 174.900 0.071 0.000 1.012 207 G CA 0.397 45.538 45.100 0.068 0.000 0.749 207 G HN 0.572 nan 8.290 nan 0.000 0.512 208 V N 1.217 121.191 119.914 0.100 0.000 2.398 208 V HA 0.473 4.594 4.120 0.001 0.000 0.286 208 V C -1.732 174.447 176.094 0.141 0.000 1.026 208 V CA -1.849 60.515 62.300 0.107 0.000 0.868 208 V CB 1.904 33.791 31.823 0.108 0.000 0.982 208 V HN 0.097 nan 8.190 nan 0.000 0.443 209 P HA 0.297 nan 4.420 nan 0.000 0.271 209 P C -0.954 176.416 177.300 0.116 0.000 1.216 209 P CA 0.113 63.230 63.100 0.027 0.000 0.771 209 P CB 0.218 31.925 31.700 0.012 0.000 0.864 210 F N -0.669 119.270 119.950 -0.019 0.000 2.613 210 F HA 0.648 5.176 4.527 0.002 0.000 0.314 210 F C -0.181 175.605 175.800 -0.023 0.000 1.075 210 F CA -1.510 56.485 58.000 -0.009 0.000 0.945 210 F CB 1.001 40.002 39.000 0.002 0.000 1.310 210 F HN 0.117 nan 8.300 nan 0.000 0.467 211 S N 2.230 118.059 115.700 0.214 0.000 2.510 211 S HA 0.520 4.990 4.470 0.001 0.000 0.279 211 S C -0.933 173.758 174.600 0.152 0.000 1.284 211 S CA -0.325 57.938 58.200 0.106 0.000 1.059 211 S CB 0.181 63.454 63.200 0.122 0.000 0.901 211 S HN 0.716 nan 8.310 nan 0.000 0.491 212 L N 5.836 127.049 121.223 -0.017 0.000 2.409 212 L HA 0.672 5.012 4.340 0.001 0.000 0.272 212 L C -0.972 175.930 176.870 0.054 0.000 0.980 212 L CA -0.086 54.748 54.840 -0.011 0.000 0.826 212 L CB 1.632 43.554 42.059 -0.229 0.000 1.268 212 L HN 0.715 nan 8.230 nan 0.000 0.407 213 K N 3.524 123.886 120.400 -0.063 0.000 2.482 213 K HA 0.965 5.286 4.320 0.001 0.000 0.257 213 K C -1.557 175.089 176.600 0.076 0.000 0.969 213 K CA -0.983 55.245 56.287 -0.098 0.000 0.842 213 K CB 2.373 34.545 32.500 -0.547 0.000 1.359 213 K HN 0.635 nan 8.250 nan 0.000 0.441 214 A N 1.741 124.747 122.820 0.309 0.000 2.455 214 A HA 0.524 4.844 4.320 0.001 0.000 0.300 214 A C -1.149 176.686 177.584 0.417 0.000 1.040 214 A CA -0.833 51.506 52.037 0.503 0.000 0.697 214 A CB 1.066 20.498 19.000 0.721 0.000 1.265 214 A HN 0.693 nan 8.150 nan 0.000 0.407 215 R N 0.940 121.718 120.500 0.464 0.000 2.298 215 R HA 0.533 4.873 4.340 0.001 0.000 0.310 215 R C -0.917 175.480 176.300 0.161 0.000 1.068 215 R CA -0.217 56.057 56.100 0.290 0.000 0.957 215 R CB 1.217 31.671 30.300 0.256 0.000 1.003 215 R HN 0.421 nan 8.270 nan 0.000 0.454 216 V N 3.479 123.414 119.914 0.034 0.000 2.656 216 V HA 0.475 4.596 4.120 0.001 0.000 0.307 216 V C -0.150 175.806 176.094 -0.230 0.000 1.051 216 V CA -0.938 61.241 62.300 -0.202 0.000 0.893 216 V CB 2.019 33.660 31.823 -0.305 0.000 0.999 216 V HN 0.678 nan 8.190 nan 0.000 0.426 217 R N 2.467 122.761 120.500 -0.344 0.000 2.599 217 R HA 0.534 4.875 4.340 0.001 0.000 0.295 217 R C -1.377 174.646 176.300 -0.461 0.000 0.963 217 R CA -0.644 55.294 56.100 -0.270 0.000 0.883 217 R CB 1.215 31.415 30.300 -0.166 0.000 1.171 217 R HN 0.845 nan 8.270 nan 0.000 0.450 218 H N 3.342 122.389 119.070 -0.038 0.000 2.505 218 H HA 0.291 4.848 4.556 0.001 0.000 0.338 218 H C -0.788 174.528 175.328 -0.020 0.000 1.057 218 H CA -0.637 55.340 56.048 -0.118 0.000 1.202 218 H CB 2.048 31.569 29.762 -0.403 0.000 1.466 218 H HN 0.337 nan 8.280 nan 0.000 0.499 219 K N 1.791 122.267 120.400 0.127 0.000 2.578 219 K HA 0.221 4.542 4.320 0.001 0.000 0.250 219 K C 0.073 176.758 176.600 0.141 0.000 0.955 219 K CA -0.283 56.069 56.287 0.108 0.000 0.825 219 K CB 1.110 33.643 32.500 0.055 0.000 1.151 219 K HN 0.662 nan 8.250 nan 0.000 0.432 220 S N 2.799 118.503 115.700 0.007 0.000 2.575 220 S HA 0.133 4.604 4.470 0.001 0.000 0.230 220 S C 0.006 174.491 174.600 -0.191 0.000 1.062 220 S CA -0.293 57.727 58.200 -0.301 0.000 0.913 220 S CB -0.002 62.829 63.200 -0.615 0.000 0.837 220 S HN 0.498 nan 8.310 nan 0.000 0.487 221 K N 2.111 122.442 120.400 -0.116 0.000 2.430 221 K HA 0.342 4.663 4.320 0.001 0.000 0.280 221 K C 1.160 177.742 176.600 -0.030 0.000 1.063 221 K CA 0.714 56.947 56.287 -0.090 0.000 1.071 221 K CB -0.157 32.280 32.500 -0.104 0.000 0.899 221 K HN 0.535 nan 8.250 nan 0.000 0.473 222 G N 1.638 110.430 108.800 -0.014 0.000 2.220 222 G HA2 -0.285 3.675 3.960 0.001 0.000 0.269 222 G HA3 -0.285 3.675 3.960 0.001 0.000 0.269 222 G C 0.295 175.238 174.900 0.072 0.000 0.977 222 G CA 0.181 45.295 45.100 0.024 0.000 0.634 222 G HN 0.451 nan 8.290 nan 0.000 0.539 223 V N 1.563 121.551 119.914 0.123 0.000 2.521 223 V HA 0.347 4.468 4.120 0.001 0.000 0.286 223 V C 1.154 177.411 176.094 0.272 0.000 1.034 223 V CA 0.732 63.167 62.300 0.225 0.000 1.045 223 V CB 1.097 33.144 31.823 0.375 0.000 0.974 223 V HN 0.455 nan 8.190 nan 0.000 0.480 224 D N 3.830 124.342 120.400 0.186 0.000 2.983 224 D HA -0.212 4.428 4.640 0.001 0.000 0.225 224 D C 1.266 177.627 176.300 0.101 0.000 1.174 224 D CA 1.682 55.773 54.000 0.152 0.000 0.831 224 D CB -1.280 39.652 40.800 0.221 0.000 1.104 224 D HN 1.437 nan 8.370 nan 0.000 0.421 225 G N -0.851 107.998 108.800 0.083 0.000 2.143 225 G HA2 -0.315 3.646 3.960 0.001 0.000 0.248 225 G HA3 -0.315 3.646 3.960 0.001 0.000 0.248 225 G C 0.207 175.125 174.900 0.030 0.000 0.991 225 G CA 0.302 45.429 45.100 0.046 0.000 0.689 225 G HN 0.528 nan 8.290 nan 0.000 0.522 226 L N 1.449 122.702 121.223 0.050 0.000 2.461 226 L HA 0.618 4.958 4.340 0.001 0.000 0.272 226 L C 1.372 178.224 176.870 -0.030 0.000 1.197 226 L CA 0.762 55.603 54.840 0.001 0.000 0.836 226 L CB 0.529 42.581 42.059 -0.012 0.000 1.105 226 L HN 0.428 nan 8.230 nan 0.000 0.477 227 G N 2.504 111.274 108.800 -0.049 0.000 2.414 227 G HA2 0.007 3.967 3.960 0.001 0.000 0.236 227 G HA3 0.007 3.967 3.960 0.001 0.000 0.236 227 G C 0.340 175.199 174.900 -0.067 0.000 1.293 227 G CA -0.225 44.846 45.100 -0.049 0.000 0.869 227 G HN 0.875 nan 8.290 nan 0.000 0.556 228 D N 0.449 120.817 120.400 -0.053 0.000 2.263 228 D HA -0.064 4.577 4.640 0.001 0.000 0.208 228 D C 2.280 178.535 176.300 -0.074 0.000 0.971 228 D CA 1.989 55.953 54.000 -0.062 0.000 0.867 228 D CB -0.245 40.532 40.800 -0.039 0.000 0.929 228 D HN 0.633 nan 8.370 nan 0.000 0.492 229 Y N 0.481 120.742 120.300 -0.065 0.000 2.365 229 Y HA 0.068 4.618 4.550 0.001 0.000 0.293 229 Y C 1.823 177.673 175.900 -0.082 0.000 1.119 229 Y CA 0.477 58.539 58.100 -0.064 0.000 1.203 229 Y CB -1.137 37.296 38.460 -0.045 0.000 1.026 229 Y HN -0.085 nan 8.280 nan 0.000 0.549 230 T N 2.159 116.657 114.554 -0.093 0.000 2.908 230 T HA 0.261 4.611 4.350 0.001 0.000 0.301 230 T C 0.172 174.795 174.700 -0.128 0.000 1.019 230 T CA 0.376 62.416 62.100 -0.100 0.000 1.152 230 T CB 0.415 69.215 68.868 -0.113 0.000 0.966 230 T HN 0.416 nan 8.240 nan 0.000 0.540 231 S N 3.682 119.325 115.700 -0.095 0.000 2.465 231 S HA 0.394 4.865 4.470 0.001 0.000 0.279 231 S C -0.023 174.537 174.600 -0.067 0.000 1.201 231 S CA -0.735 57.403 58.200 -0.102 0.000 1.053 231 S CB 0.119 63.277 63.200 -0.070 0.000 0.953 231 S HN 0.414 nan 8.310 nan 0.000 0.488 232 I N 2.971 123.504 120.570 -0.063 0.000 2.406 232 I HA 0.334 4.505 4.170 0.001 0.000 0.290 232 I C 0.193 176.401 176.117 0.151 0.000 0.999 232 I CA -0.459 60.864 61.300 0.039 0.000 1.124 232 I CB 1.629 39.619 38.000 -0.017 0.000 1.289 232 I HN 0.420 nan 8.210 nan 0.000 0.441 233 S N 5.521 121.292 115.700 0.117 0.000 2.508 233 S HA 0.684 5.155 4.470 0.001 0.000 0.284 233 S C -0.034 174.605 174.600 0.065 0.000 1.192 233 S CA -0.639 57.619 58.200 0.096 0.000 1.070 233 S CB 1.934 65.172 63.200 0.063 0.000 1.004 233 S HN 0.470 nan 8.310 nan 0.000 0.493 234 V N 0.698 120.587 119.914 -0.041 0.000 2.823 234 V HA 0.808 4.929 4.120 0.001 0.000 0.312 234 V C -0.700 175.280 176.094 -0.190 0.000 1.072 234 V CA -0.903 61.303 62.300 -0.158 0.000 0.937 234 V CB 1.792 33.294 31.823 -0.535 0.000 1.013 234 V HN 0.857 nan 8.190 nan 0.000 0.430 235 K N 3.936 124.236 120.400 -0.167 0.000 2.834 235 K HA 0.438 4.758 4.320 0.001 0.000 0.259 235 K C -3.044 173.434 176.600 -0.204 0.000 1.158 235 K CA -1.232 54.913 56.287 -0.237 0.000 1.068 235 K CB 2.133 34.570 32.500 -0.105 0.000 1.324 235 K HN 0.666 nan 8.250 nan 0.000 0.552 236 P HA 0.239 nan 4.420 nan 0.000 0.274 236 P C -1.052 176.149 177.300 -0.164 0.000 1.231 236 P CA -0.297 62.697 63.100 -0.176 0.000 0.790 236 P CB 1.602 33.115 31.700 -0.311 0.000 0.951 237 A N 1.569 124.325 122.820 -0.106 0.000 2.594 237 A HA 0.723 5.044 4.320 0.001 0.000 0.291 237 A C -1.445 175.939 177.584 -0.335 0.000 1.105 237 A CA -0.539 51.360 52.037 -0.231 0.000 0.694 237 A CB 0.859 19.721 19.000 -0.229 0.000 1.291 237 A HN 0.282 nan 8.150 nan 0.000 0.410 238 F N 0.646 120.618 119.950 0.037 0.000 2.408 238 F HA 0.578 5.105 4.527 0.001 0.000 0.344 238 F C -0.649 175.212 175.800 0.102 0.000 1.112 238 F CA -0.356 57.652 58.000 0.015 0.000 1.096 238 F CB 0.963 40.009 39.000 0.075 0.000 1.129 238 F HN 0.364 nan 8.300 nan 0.000 0.486 239 Y N 3.833 124.339 120.300 0.344 0.000 2.335 239 Y HA 0.598 5.148 4.550 0.001 0.000 0.339 239 Y C 0.062 176.133 175.900 0.285 0.000 0.987 239 Y CA -1.567 56.691 58.100 0.263 0.000 1.140 239 Y CB 0.834 39.395 38.460 0.167 0.000 1.173 239 Y HN 0.342 nan 8.280 nan 0.000 0.486 240 I N 2.835 123.645 120.570 0.400 0.000 2.509 240 I HA 0.289 4.459 4.170 0.001 0.000 0.293 240 I C -0.091 176.149 176.117 0.206 0.000 1.020 240 I CA -1.198 60.245 61.300 0.238 0.000 1.088 240 I CB 2.256 40.356 38.000 0.167 0.000 1.267 240 I HN 0.565 nan 8.210 nan 0.000 0.430 241 T N 0.415 115.074 114.554 0.174 0.000 2.902 241 T HA 0.031 4.381 4.350 0.001 0.000 0.301 241 T C 0.835 175.676 174.700 0.236 0.000 1.012 241 T CA -0.235 61.962 62.100 0.162 0.000 1.151 241 T CB 1.430 70.363 68.868 0.108 0.000 0.946 241 T HN 0.815 nan 8.240 nan 0.000 0.542 242 E N 2.922 123.217 120.200 0.158 0.000 2.047 242 E HA 0.026 4.376 4.350 0.001 0.000 0.191 242 E C 1.366 178.103 176.600 0.228 0.000 0.987 242 E CA 0.801 57.293 56.400 0.154 0.000 0.799 242 E CB -0.400 29.345 29.700 0.075 0.000 0.752 242 E HN 0.883 nan 8.360 nan 0.000 0.449 243 G N 0.635 109.513 108.800 0.131 0.000 2.509 243 G HA2 0.086 4.047 3.960 0.001 0.000 0.269 243 G HA3 0.086 4.047 3.960 0.001 0.000 0.269 243 G C -0.296 174.563 174.900 -0.068 0.000 1.416 243 G CA 0.100 45.231 45.100 0.052 0.000 1.052 243 G HN 0.368 nan 8.290 nan 0.000 0.542 244 D N -1.732 118.573 120.400 -0.158 0.000 2.414 244 D HA 0.038 4.679 4.640 0.001 0.000 0.259 244 D C 1.403 177.615 176.300 -0.146 0.000 1.269 244 D CA -0.150 53.702 54.000 -0.247 0.000 1.028 244 D CB 0.221 40.901 40.800 -0.200 0.000 1.093 244 D HN 0.464 nan 8.370 nan 0.000 0.545 245 E N -0.951 119.159 120.200 -0.150 0.000 2.515 245 E HA -0.153 4.198 4.350 0.001 0.000 0.201 245 E C 0.870 177.409 176.600 -0.101 0.000 1.071 245 E CA 1.176 57.495 56.400 -0.135 0.000 0.880 245 E CB -0.798 28.810 29.700 -0.152 0.000 0.828 245 E HN 0.570 nan 8.360 nan 0.000 0.540 246 T N -1.702 112.806 114.554 -0.077 0.000 3.092 246 T HA 0.102 4.453 4.350 0.001 0.000 0.258 246 T C 0.740 175.415 174.700 -0.042 0.000 1.031 246 T CA 0.153 62.221 62.100 -0.054 0.000 0.925 246 T CB -0.051 68.791 68.868 -0.044 0.000 1.036 246 T HN 0.185 nan 8.240 nan 0.000 0.544 247 T N -1.662 112.868 114.554 -0.040 0.000 2.945 247 T HA 0.547 4.898 4.350 0.001 0.000 0.286 247 T C 0.155 174.845 174.700 -0.017 0.000 1.025 247 T CA -0.576 61.508 62.100 -0.026 0.000 1.039 247 T CB 2.169 71.024 68.868 -0.020 0.000 1.068 247 T HN -0.079 nan 8.240 nan 0.000 0.497 248 D N 0.442 120.829 120.400 -0.021 0.000 2.323 248 D HA 0.137 4.778 4.640 0.001 0.000 0.218 248 D C 0.414 176.694 176.300 -0.034 0.000 0.973 248 D CA 0.539 54.521 54.000 -0.030 0.000 0.890 248 D CB 0.087 40.861 40.800 -0.043 0.000 1.011 248 D HN 0.661 nan 8.370 nan 0.000 0.499 249 T N 1.371 115.908 114.554 -0.028 0.000 2.871 249 T HA 0.200 4.551 4.350 0.001 0.000 0.296 249 T C 0.084 174.775 174.700 -0.016 0.000 0.998 249 T CA 0.288 62.366 62.100 -0.038 0.000 1.162 249 T CB 0.320 69.170 68.868 -0.029 0.000 0.947 249 T HN 0.025 nan 8.240 nan 0.000 0.536 250 L N 4.411 125.602 121.223 -0.054 0.000 2.329 250 L HA 0.537 4.878 4.340 0.001 0.000 0.279 250 L C -0.152 176.693 176.870 -0.043 0.000 1.014 250 L CA -1.230 53.602 54.840 -0.014 0.000 0.814 250 L CB 1.347 43.376 42.059 -0.051 0.000 1.257 250 L HN 0.379 nan 8.230 nan 0.000 0.424 251 I N 2.648 123.232 120.570 0.023 0.000 2.385 251 I HA 0.277 4.448 4.170 0.001 0.000 0.294 251 I C 0.160 176.234 176.117 -0.072 0.000 0.988 251 I CA -0.414 60.830 61.300 -0.093 0.000 1.265 251 I CB 1.448 39.362 38.000 -0.145 0.000 1.388 251 I HN 0.610 nan 8.210 nan 0.000 0.480 252 K N 6.257 126.566 120.400 -0.153 0.000 2.183 252 K HA 0.381 4.702 4.320 0.001 0.000 0.274 252 K C -1.762 174.682 176.600 -0.260 0.000 1.009 252 K CA -0.330 55.990 56.287 0.057 0.000 0.888 252 K CB 0.724 33.326 32.500 0.170 0.000 1.078 252 K HN 0.391 nan 8.250 nan 0.000 0.459 253 Y N 2.180 122.578 120.300 0.164 0.000 2.326 253 Y HA 0.246 4.797 4.550 0.001 0.000 0.331 253 Y C 0.096 176.027 175.900 0.051 0.000 0.962 253 Y CA -0.667 57.503 58.100 0.118 0.000 1.167 253 Y CB 2.065 40.635 38.460 0.184 0.000 1.148 253 Y HN 0.614 nan 8.280 nan 0.000 0.463 254 T N -2.254 112.384 114.554 0.141 0.000 2.916 254 T HA 0.595 4.945 4.350 0.001 0.000 0.292 254 T C 0.450 175.197 174.700 0.079 0.000 1.064 254 T CA -0.230 61.898 62.100 0.047 0.000 1.011 254 T CB 1.823 70.691 68.868 -0.000 0.000 1.152 254 T HN 0.537 nan 8.240 nan 0.000 0.510 255 S N -0.882 114.857 115.700 0.065 0.000 2.658 255 S HA 0.277 4.747 4.470 0.001 0.000 0.277 255 S C -0.168 174.550 174.600 0.197 0.000 1.078 255 S CA -0.383 57.901 58.200 0.141 0.000 1.124 255 S CB -0.279 63.035 63.200 0.190 0.000 1.016 255 S HN 1.115 nan 8.310 nan 0.000 0.543 256 Y N -0.185 120.134 120.300 0.033 0.000 2.597 256 Y HA 0.868 5.418 4.550 0.001 0.000 0.340 256 Y C -0.473 175.438 175.900 0.019 0.000 1.097 256 Y CA -0.873 57.245 58.100 0.030 0.000 1.037 256 Y CB 0.941 39.422 38.460 0.036 0.000 1.305 256 Y HN 0.200 nan 8.280 nan 0.000 0.463 257 G N 0.655 109.494 108.800 0.064 0.000 2.571 257 G HA2 0.529 4.489 3.960 0.001 0.000 0.304 257 G HA3 0.529 4.489 3.960 0.001 0.000 0.304 257 G C -1.800 173.190 174.900 0.151 0.000 1.314 257 G CA -0.985 44.107 45.100 -0.014 0.000 0.975 257 G HN 0.783 nan 8.290 nan 0.000 0.485 258 S N -0.225 115.534 115.700 0.098 0.000 2.547 258 S HA 0.786 5.257 4.470 0.001 0.000 0.281 258 S C -0.604 174.064 174.600 0.114 0.000 1.118 258 S CA -0.487 57.798 58.200 0.141 0.000 0.947 258 S CB 1.850 65.173 63.200 0.205 0.000 1.053 258 S HN 0.586 nan 8.310 nan 0.000 0.482 259 T N 3.023 117.628 114.554 0.085 0.000 2.807 259 T HA 0.848 5.199 4.350 0.001 0.000 0.279 259 T C 0.132 174.787 174.700 -0.076 0.000 0.993 259 T CA -0.098 62.024 62.100 0.036 0.000 0.970 259 T CB 1.234 70.110 68.868 0.013 0.000 0.950 259 T HN 1.165 nan 8.240 nan 0.000 0.441 260 G N 0.952 109.608 108.800 -0.239 0.000 2.315 260 G HA2 0.407 4.368 3.960 0.001 0.000 0.294 260 G HA3 0.407 4.368 3.960 0.001 0.000 0.294 260 G C -1.295 173.256 174.900 -0.582 0.000 1.300 260 G CA -0.729 44.142 45.100 -0.382 0.000 0.843 260 G HN 0.623 nan 8.290 nan 0.000 0.527 261 S N 0.146 115.589 115.700 -0.428 0.000 2.430 261 S HA 0.477 4.948 4.470 0.001 0.000 0.289 261 S C -0.348 174.016 174.600 -0.394 0.000 1.143 261 S CA -0.610 57.376 58.200 -0.357 0.000 1.067 261 S CB -0.227 62.852 63.200 -0.203 0.000 0.964 261 S HN 0.474 nan 8.310 nan 0.000 0.485 262 H N 3.896 122.887 119.070 -0.130 0.000 2.761 262 H HA 0.175 4.732 4.556 0.001 0.000 0.284 262 H C 1.311 176.552 175.328 -0.145 0.000 1.105 262 H CA -0.084 55.910 56.048 -0.090 0.000 1.352 262 H CB 1.167 30.915 29.762 -0.023 0.000 1.423 262 H HN 0.757 nan 8.280 nan 0.000 0.464 263 S N 2.002 117.620 115.700 -0.137 0.000 2.436 263 S HA 0.007 4.478 4.470 0.001 0.000 0.228 263 S C 1.818 176.166 174.600 -0.422 0.000 1.014 263 S CA 0.521 58.467 58.200 -0.424 0.000 0.950 263 S CB 0.243 62.977 63.200 -0.776 0.000 0.784 263 S HN 0.883 nan 8.310 nan 0.000 0.504 264 G N 0.061 108.788 108.800 -0.122 0.000 2.195 264 G HA2 -0.278 3.683 3.960 0.001 0.000 0.246 264 G HA3 -0.278 3.683 3.960 0.001 0.000 0.246 264 G C 0.529 175.576 174.900 0.245 0.000 0.984 264 G CA 0.398 45.513 45.100 0.024 0.000 0.633 264 G HN 0.493 nan 8.290 nan 0.000 0.525 265 Y N 1.207 121.629 120.300 0.204 0.000 2.337 265 Y HA 0.213 4.764 4.550 0.001 0.000 0.293 265 Y C 1.218 177.291 175.900 0.288 0.000 1.123 265 Y CA 0.318 58.565 58.100 0.245 0.000 1.201 265 Y CB 0.121 38.662 38.460 0.135 0.000 1.011 265 Y HN 0.188 nan 8.280 nan 0.000 0.545 266 D N 0.667 121.281 120.400 0.357 0.000 2.499 266 D HA 0.142 4.783 4.640 0.001 0.000 0.225 266 D C -0.114 176.312 176.300 0.210 0.000 1.124 266 D CA -0.169 53.942 54.000 0.185 0.000 0.938 266 D CB -0.205 40.666 40.800 0.118 0.000 1.014 266 D HN 0.271 nan 8.370 nan 0.000 0.517 267 F N -1.086 118.906 119.950 0.070 0.000 2.698 267 F HA 0.377 4.904 4.527 0.001 0.000 0.304 267 F C 0.082 175.894 175.800 0.020 0.000 1.108 267 F CA -1.075 56.948 58.000 0.038 0.000 1.263 267 F CB 0.101 39.120 39.000 0.032 0.000 1.013 267 F HN -0.186 nan 8.300 nan 0.000 0.532 268 D N 1.472 121.702 120.400 -0.283 0.000 2.264 268 D HA 0.155 4.796 4.640 0.001 0.000 0.250 268 D C 0.231 176.479 176.300 -0.088 0.000 1.113 268 D CA 0.474 54.347 54.000 -0.211 0.000 0.871 268 D CB 0.529 41.187 40.800 -0.236 0.000 1.167 268 D HN 0.178 nan 8.370 nan 0.000 0.447 269 D N 1.939 122.305 120.400 -0.058 0.000 2.737 269 D HA -0.211 4.430 4.640 0.001 0.000 0.233 269 D C -0.750 175.473 176.300 -0.129 0.000 1.155 269 D CA 0.504 54.467 54.000 -0.062 0.000 0.667 269 D CB -0.887 39.880 40.800 -0.056 0.000 1.060 269 D HN 0.378 nan 8.370 nan 0.000 0.427 270 N N 0.639 119.272 118.700 -0.111 0.000 2.719 270 N HA 0.158 4.899 4.740 0.001 0.000 0.243 270 N C -0.740 174.660 175.510 -0.184 0.000 1.104 270 N CA 0.265 53.161 53.050 -0.258 0.000 0.981 270 N CB 0.794 39.264 38.487 -0.029 0.000 1.290 270 N HN -0.032 nan 8.380 nan 0.000 0.513 271 T N 1.899 116.302 114.554 -0.251 0.000 2.809 271 T HA 0.226 4.577 4.350 0.001 0.000 0.284 271 T C -0.023 174.763 174.700 0.143 0.000 0.992 271 T CA -0.559 61.556 62.100 0.025 0.000 0.957 271 T CB 1.582 70.498 68.868 0.079 0.000 0.942 271 T HN 0.172 nan 8.240 nan 0.000 0.439 272 L N 3.930 125.332 121.223 0.298 0.000 2.361 272 L HA 0.492 4.833 4.340 0.001 0.000 0.278 272 L C -0.381 176.616 176.870 0.212 0.000 1.113 272 L CA 0.253 55.264 54.840 0.285 0.000 0.849 272 L CB 0.203 42.316 42.059 0.090 0.000 1.155 272 L HN 0.523 nan 8.230 nan 0.000 0.452 273 D N 4.954 125.471 120.400 0.196 0.000 2.358 273 D HA 0.430 5.071 4.640 0.001 0.000 0.253 273 D C -1.146 175.239 176.300 0.140 0.000 1.288 273 D CA -0.205 53.884 54.000 0.148 0.000 0.950 273 D CB 1.179 42.052 40.800 0.121 0.000 1.197 273 D HN 0.373 nan 8.370 nan 0.000 0.550 274 V N -0.109 119.886 119.914 0.136 0.000 3.102 274 V HA 0.722 4.842 4.120 0.001 0.000 0.312 274 V C -0.711 175.372 176.094 -0.018 0.000 1.135 274 V CA -0.940 61.420 62.300 0.102 0.000 1.022 274 V CB 2.314 34.247 31.823 0.183 0.000 1.056 274 V HN 0.305 nan 8.190 nan 0.000 0.436 275 M N 2.661 122.235 119.600 -0.044 0.000 2.125 275 M HA 0.609 5.090 4.480 0.001 0.000 0.321 275 M C -0.906 175.231 176.300 -0.272 0.000 0.983 275 M CA -0.461 54.752 55.300 -0.145 0.000 0.934 275 M CB 1.291 33.866 32.600 -0.042 0.000 1.542 275 M HN 0.625 nan 8.290 nan 0.000 0.424 276 V N 2.883 122.422 119.914 -0.624 0.000 2.513 276 V HA 0.600 4.721 4.120 0.001 0.000 0.299 276 V C 0.124 175.869 176.094 -0.582 0.000 1.035 276 V CA -0.461 61.356 62.300 -0.805 0.000 0.889 276 V CB 2.080 33.148 31.823 -1.258 0.000 0.988 276 V HN 0.845 nan 8.190 nan 0.000 0.440 277 T N 6.595 121.007 114.554 -0.237 0.000 2.815 277 T HA 0.736 5.087 4.350 0.001 0.000 0.289 277 T C -0.611 174.046 174.700 -0.072 0.000 1.000 277 T CA -0.251 61.790 62.100 -0.098 0.000 0.958 277 T CB 0.576 69.440 68.868 -0.008 0.000 0.944 277 T HN 0.380 nan 8.240 nan 0.000 0.442 278 L N 2.105 123.295 121.223 -0.055 0.000 2.409 278 L HA 0.584 4.924 4.340 0.001 0.000 0.262 278 L C 0.597 177.485 176.870 0.029 0.000 0.992 278 L CA -1.263 53.493 54.840 -0.140 0.000 0.817 278 L CB 2.312 44.090 42.059 -0.469 0.000 1.350 278 L HN 0.673 nan 8.230 nan 0.000 0.411 279 S N 0.954 116.727 115.700 0.121 0.000 2.576 279 S HA 0.477 4.948 4.470 0.001 0.000 0.272 279 S C 0.347 175.119 174.600 0.285 0.000 1.352 279 S CA -0.472 57.849 58.200 0.201 0.000 1.021 279 S CB 1.021 64.342 63.200 0.202 0.000 0.887 279 S HN 0.744 nan 8.310 nan 0.000 0.542 280 A N 1.912 124.830 122.820 0.163 0.000 2.507 280 A HA 0.581 4.901 4.320 0.001 0.000 0.235 280 A C 1.250 178.900 177.584 0.111 0.000 1.070 280 A CA 0.374 52.487 52.037 0.126 0.000 0.768 280 A CB -1.213 17.826 19.000 0.066 0.000 1.011 280 A HN 2.535 nan 8.150 nan 0.000 0.502 281 G N -0.883 107.964 108.800 0.078 0.000 2.526 281 G HA2 0.154 4.115 3.960 0.001 0.000 0.250 281 G HA3 0.154 4.115 3.960 0.001 0.000 0.250 281 G C -0.457 174.431 174.900 -0.020 0.000 1.289 281 G CA -0.467 44.634 45.100 0.002 0.000 0.947 281 G HN 1.628 nan 8.290 nan 0.000 0.517 282 V N 2.432 122.270 119.914 -0.126 0.000 2.530 282 V HA 0.524 4.644 4.120 0.001 0.000 0.282 282 V C 0.359 176.247 176.094 -0.344 0.000 1.048 282 V CA -0.069 62.158 62.300 -0.121 0.000 0.997 282 V CB 1.097 32.872 31.823 -0.080 0.000 0.987 282 V HN 0.724 nan 8.190 nan 0.000 0.477 283 H N 3.950 122.987 119.070 -0.055 0.000 2.717 283 H HA 0.496 5.053 4.556 0.001 0.000 0.366 283 H C -0.442 174.779 175.328 -0.178 0.000 1.132 283 H CA -0.850 55.146 56.048 -0.086 0.000 1.180 283 H CB 2.347 32.074 29.762 -0.058 0.000 1.678 283 H HN 0.516 nan 8.280 nan 0.000 0.537 284 R N 1.745 122.176 120.500 -0.116 0.000 2.312 284 R HA 0.444 4.784 4.340 0.001 0.000 0.311 284 R C -1.289 174.770 176.300 -0.401 0.000 1.004 284 R CA -0.567 55.326 56.100 -0.345 0.000 0.902 284 R CB 0.732 30.756 30.300 -0.459 0.000 1.073 284 R HN 0.289 nan 8.270 nan 0.000 0.457 285 V N 5.918 125.417 119.914 -0.691 0.000 2.409 285 V HA 0.419 4.540 4.120 0.001 0.000 0.291 285 V C -0.959 174.748 176.094 -0.646 0.000 1.020 285 V CA -0.598 61.300 62.300 -0.669 0.000 0.848 285 V CB 1.348 32.459 31.823 -1.186 0.000 0.990 285 V HN 0.621 nan 8.190 nan 0.000 0.430 286 F N 5.961 125.884 119.950 -0.046 0.000 2.347 286 F HA 0.502 5.029 4.527 0.001 0.000 0.366 286 F C -2.347 173.423 175.800 -0.051 0.000 1.107 286 F CA -2.672 55.345 58.000 0.029 0.000 1.058 286 F CB 1.702 40.778 39.000 0.126 0.000 1.236 286 F HN 0.302 nan 8.300 nan 0.000 0.456 287 P HA 0.220 nan 4.420 nan 0.000 0.282 287 P C -0.887 176.137 177.300 -0.460 0.000 1.274 287 P CA -0.190 62.555 63.100 -0.592 0.000 0.770 287 P CB 1.058 31.995 31.700 -1.272 0.000 0.867 288 V N 0.284 120.074 119.914 -0.208 0.000 3.130 288 V HA 0.695 4.816 4.120 0.001 0.000 0.310 288 V C -0.554 175.619 176.094 0.133 0.000 1.158 288 V CA -1.429 60.865 62.300 -0.010 0.000 1.029 288 V CB 2.320 34.066 31.823 -0.129 0.000 1.057 288 V HN 0.199 nan 8.190 nan 0.000 0.436 289 E N 1.561 121.814 120.200 0.089 0.000 2.167 289 E HA 0.465 4.816 4.350 0.001 0.000 0.284 289 E C 0.870 177.579 176.600 0.183 0.000 1.016 289 E CA 0.426 56.862 56.400 0.059 0.000 0.817 289 E CB 1.558 31.196 29.700 -0.104 0.000 1.080 289 E HN 1.019 nan 8.360 nan 0.000 0.397 290 T N 0.815 115.467 114.554 0.162 0.000 3.065 290 T HA 0.141 4.492 4.350 0.001 0.000 0.252 290 T C 0.427 175.352 174.700 0.376 0.000 1.099 290 T CA -0.122 62.143 62.100 0.274 0.000 1.063 290 T CB 0.076 69.039 68.868 0.157 0.000 0.948 290 T HN 0.277 nan 8.240 nan 0.000 0.506 291 E N 1.207 121.573 120.200 0.277 0.000 2.081 291 E HA 0.484 4.834 4.350 0.001 0.000 0.276 291 E C -1.343 175.372 176.600 0.193 0.000 0.950 291 E CA -0.820 55.712 56.400 0.219 0.000 0.776 291 E CB 0.992 30.769 29.700 0.129 0.000 1.094 291 E HN 0.277 nan 8.360 nan 0.000 0.402 292 L N 5.462 126.648 121.223 -0.061 0.000 2.287 292 L HA 0.336 4.677 4.340 0.001 0.000 0.280 292 L C -0.604 176.145 176.870 -0.202 0.000 1.055 292 L CA -0.214 54.331 54.840 -0.492 0.000 0.863 292 L CB 0.714 42.025 42.059 -1.247 0.000 1.245 292 L HN 0.500 nan 8.230 nan 0.000 0.432 293 D N 2.329 122.703 120.400 -0.042 0.000 2.390 293 D HA -0.108 4.532 4.640 0.001 0.000 0.249 293 D C 0.881 177.196 176.300 0.024 0.000 1.144 293 D CA 0.005 54.037 54.000 0.055 0.000 0.880 293 D CB 0.815 41.694 40.800 0.132 0.000 1.182 293 D HN 0.648 nan 8.370 nan 0.000 0.451 294 Y N 4.552 124.821 120.300 -0.051 0.000 2.139 294 Y HA -0.301 4.250 4.550 0.001 0.000 0.282 294 Y C 1.558 177.426 175.900 -0.054 0.000 1.179 294 Y CA 2.053 60.119 58.100 -0.057 0.000 1.161 294 Y CB 0.149 38.588 38.460 -0.036 0.000 0.970 294 Y HN 0.453 nan 8.280 nan 0.000 0.511 295 D N 0.159 120.548 120.400 -0.018 0.000 2.144 295 D HA -0.174 4.466 4.640 0.001 0.000 0.199 295 D C 2.296 178.505 176.300 -0.151 0.000 0.984 295 D CA 1.369 55.301 54.000 -0.113 0.000 0.834 295 D CB -0.458 40.342 40.800 -0.000 0.000 0.955 295 D HN 0.539 nan 8.370 nan 0.000 0.465 296 A N 0.925 123.702 122.820 -0.071 0.000 1.902 296 A HA -0.128 4.193 4.320 0.001 0.000 0.217 296 A C 2.579 180.025 177.584 -0.229 0.000 1.181 296 A CA 1.100 53.090 52.037 -0.079 0.000 0.623 296 A CB -0.710 18.386 19.000 0.159 0.000 0.818 296 A HN 0.131 nan 8.150 nan 0.000 0.443 297 V N -0.106 119.659 119.914 -0.248 0.000 2.295 297 V HA -0.247 3.874 4.120 0.001 0.000 0.246 297 V C 2.757 178.686 176.094 -0.275 0.000 1.049 297 V CA 2.046 64.186 62.300 -0.267 0.000 1.024 297 V CB -0.714 30.941 31.823 -0.279 0.000 0.648 297 V HN 0.531 nan 8.190 nan 0.000 0.447 298 Q N -0.347 119.224 119.800 -0.382 0.000 2.049 298 Q HA -0.157 4.183 4.340 0.001 0.000 0.198 298 Q C 2.239 178.112 176.000 -0.211 0.000 0.971 298 Q CA 1.726 57.321 55.803 -0.346 0.000 0.833 298 Q CB -0.162 28.265 28.738 -0.517 0.000 0.896 298 Q HN 0.776 nan 8.270 nan 0.000 0.434 299 E N 0.143 120.227 120.200 -0.193 0.000 2.060 299 E HA -0.085 4.266 4.350 0.001 0.000 0.189 299 E C 1.400 177.929 176.600 -0.118 0.000 0.974 299 E CA 1.167 57.489 56.400 -0.130 0.000 0.808 299 E CB 0.532 30.167 29.700 -0.108 0.000 0.768 299 E HN 0.185 nan 8.360 nan 0.000 0.453 300 V N -2.182 117.631 119.914 -0.169 0.000 3.253 300 V HA 0.277 4.398 4.120 0.001 0.000 0.320 300 V C -0.490 175.526 176.094 -0.129 0.000 1.442 300 V CA -0.377 61.822 62.300 -0.168 0.000 1.097 300 V CB 0.340 32.025 31.823 -0.229 0.000 1.008 300 V HN 0.129 nan 8.190 nan 0.000 0.463 301 Q N 0.195 119.923 119.800 -0.119 0.000 2.475 301 Q HA -0.223 4.118 4.340 0.001 0.000 0.280 301 Q C 0.144 176.161 176.000 0.027 0.000 1.234 301 Q CA 1.372 57.142 55.803 -0.055 0.000 0.873 301 Q CB -2.877 25.849 28.738 -0.021 0.000 1.256 301 Q HN 0.926 nan 8.270 nan 0.000 0.475 302 H N 0.248 119.224 119.070 -0.157 0.000 2.732 302 H HA 0.246 4.802 4.556 0.001 0.000 0.351 302 H C 0.070 175.176 175.328 -0.371 0.000 1.090 302 H CA -0.295 55.615 56.048 -0.231 0.000 1.431 302 H CB 0.789 30.382 29.762 -0.282 0.000 1.447 302 H HN 0.189 nan 8.280 nan 0.000 0.582 303 D N 2.219 122.480 120.400 -0.233 0.000 2.523 303 D HA 0.007 4.648 4.640 0.001 0.000 0.236 303 D C -0.475 175.633 176.300 -0.320 0.000 1.094 303 D CA -0.612 53.218 54.000 -0.284 0.000 0.942 303 D CB 1.317 42.090 40.800 -0.046 0.000 1.447 303 D HN 0.427 nan 8.370 nan 0.000 0.479 304 W N 0.354 121.574 121.300 -0.133 0.000 2.314 304 W HA -0.027 4.634 4.660 0.001 0.000 0.339 304 W C 0.581 177.041 176.519 -0.097 0.000 1.293 304 W CA 0.323 57.542 57.345 -0.211 0.000 1.288 304 W CB -0.127 29.119 29.460 -0.357 0.000 1.186 304 W HN 0.583 nan 8.180 nan 0.000 0.566 305 Y N -1.695 118.818 120.300 0.356 0.000 4.894 305 Y HA -0.348 4.203 4.550 0.001 0.000 0.270 305 Y C 0.892 176.857 175.900 0.107 0.000 0.930 305 Y CA 0.681 58.897 58.100 0.194 0.000 1.814 305 Y CB -2.191 36.355 38.460 0.143 0.000 1.235 305 Y HN 0.339 nan 8.280 nan 0.000 0.480 306 D N 1.648 122.168 120.400 0.200 0.000 2.360 306 D HA 0.155 4.796 4.640 0.001 0.000 0.242 306 D C 0.462 176.716 176.300 -0.076 0.000 1.184 306 D CA -0.117 53.910 54.000 0.045 0.000 0.930 306 D CB 0.432 41.199 40.800 -0.055 0.000 1.161 306 D HN 0.279 nan 8.370 nan 0.000 0.447 307 E N 0.171 120.236 120.200 -0.225 0.000 2.324 307 E HA 0.153 4.503 4.350 0.001 0.000 0.271 307 E C 0.333 176.515 176.600 -0.696 0.000 1.028 307 E CA -0.221 55.969 56.400 -0.349 0.000 0.890 307 E CB 0.642 30.200 29.700 -0.236 0.000 1.004 307 E HN 0.368 nan 8.360 nan 0.000 0.431 308 S N 2.393 117.565 115.700 -0.879 0.000 2.607 308 S HA 0.213 4.684 4.470 0.001 0.000 0.272 308 S C 0.352 174.529 174.600 -0.706 0.000 1.166 308 S CA -0.480 56.978 58.200 -1.236 0.000 1.021 308 S CB 0.259 62.657 63.200 -1.336 0.000 1.113 308 S HN 0.445 nan 8.310 nan 0.000 0.531 309 F N 0.302 120.171 119.950 -0.135 0.000 2.645 309 F HA 0.357 4.884 4.527 0.001 0.000 0.300 309 F C 0.799 176.572 175.800 -0.046 0.000 1.115 309 F CA -0.382 57.605 58.000 -0.021 0.000 1.355 309 F CB -0.262 38.774 39.000 0.059 0.000 1.026 309 F HN 0.354 nan 8.300 nan 0.000 0.536 310 T N -0.097 114.454 114.554 -0.005 0.000 2.807 310 T HA 0.498 4.849 4.350 0.001 0.000 0.279 310 T C -0.058 174.545 174.700 -0.161 0.000 0.993 310 T CA -0.434 61.618 62.100 -0.081 0.000 0.970 310 T CB 1.709 70.533 68.868 -0.073 0.000 0.950 310 T HN -0.157 nan 8.240 nan 0.000 0.441 311 T N 3.072 117.488 114.554 -0.230 0.000 2.841 311 T HA 0.442 4.793 4.350 0.001 0.000 0.285 311 T C -0.523 174.088 174.700 -0.148 0.000 0.991 311 T CA -0.521 61.519 62.100 -0.101 0.000 0.966 311 T CB 0.416 69.261 68.868 -0.039 0.000 0.962 311 T HN 0.394 nan 8.240 nan 0.000 0.438 312 F N 3.406 123.372 119.950 0.026 0.000 2.509 312 F HA 0.290 4.817 4.527 0.001 0.000 0.350 312 F C 1.721 177.673 175.800 0.254 0.000 1.220 312 F CA -0.613 57.486 58.000 0.164 0.000 1.151 312 F CB -0.378 38.776 39.000 0.256 0.000 1.379 312 F HN 0.586 nan 8.300 nan 0.000 0.610 313 I N 0.537 121.253 120.570 0.243 0.000 2.151 313 I HA -0.205 3.966 4.170 0.001 0.000 0.243 313 I C 0.890 177.142 176.117 0.224 0.000 1.080 313 I CA 1.538 62.950 61.300 0.187 0.000 1.339 313 I CB -0.095 37.972 38.000 0.112 0.000 1.039 313 I HN 0.506 nan 8.210 nan 0.000 0.409 314 E N -0.140 120.242 120.200 0.304 0.000 2.321 314 E HA 0.394 4.745 4.350 0.001 0.000 0.281 314 E C -1.608 175.280 176.600 0.479 0.000 0.910 314 E CA -0.418 56.158 56.400 0.294 0.000 0.770 314 E CB 2.281 32.091 29.700 0.184 0.000 1.225 314 E HN -0.194 nan 8.360 nan 0.000 0.417 315 V N 5.091 125.245 119.914 0.399 0.000 2.398 315 V HA 0.547 4.668 4.120 0.001 0.000 0.286 315 V C -0.821 175.518 176.094 0.408 0.000 1.026 315 V CA -0.419 62.144 62.300 0.438 0.000 0.868 315 V CB 0.377 32.411 31.823 0.353 0.000 0.982 315 V HN 0.612 nan 8.190 nan 0.000 0.443 316 Y N 2.015 122.493 120.300 0.297 0.000 2.670 316 Y HA 0.856 5.406 4.550 0.002 0.000 0.334 316 Y C -0.647 175.418 175.900 0.274 0.000 1.185 316 Y CA -1.006 57.206 58.100 0.188 0.000 1.053 316 Y CB 1.894 40.392 38.460 0.064 0.000 1.298 316 Y HN 0.463 nan 8.280 nan 0.000 0.459 317 S N 0.132 115.981 115.700 0.249 0.000 2.546 317 S HA 0.340 4.810 4.470 0.001 0.000 0.274 317 S C -0.989 173.727 174.600 0.192 0.000 1.121 317 S CA -0.318 58.012 58.200 0.216 0.000 0.887 317 S CB 1.229 64.627 63.200 0.330 0.000 1.094 317 S HN 0.897 nan 8.310 nan 0.000 0.474 318 D N 1.418 121.931 120.400 0.187 0.000 2.368 318 D HA 0.095 4.735 4.640 0.001 0.000 0.218 318 D C 0.023 176.375 176.300 0.086 0.000 1.112 318 D CA -0.240 53.838 54.000 0.130 0.000 0.834 318 D CB -0.111 40.778 40.800 0.148 0.000 0.953 318 D HN 0.452 nan 8.370 nan 0.000 0.505 319 D N 1.566 122.022 120.400 0.093 0.000 2.434 319 D HA 0.003 4.644 4.640 0.001 0.000 0.252 319 D C -1.397 174.913 176.300 0.017 0.000 1.185 319 D CA -1.405 52.635 54.000 0.066 0.000 0.886 319 D CB 1.879 42.722 40.800 0.072 0.000 1.148 319 D HN -0.072 nan 8.370 nan 0.000 0.483 320 P HA -0.124 nan 4.420 nan 0.000 0.217 320 P C 1.490 178.786 177.300 -0.007 0.000 1.148 320 P CA 0.901 64.004 63.100 0.004 0.000 0.828 320 P CB 0.192 31.903 31.700 0.018 0.000 0.783 321 L N -2.147 119.072 121.223 -0.007 0.000 2.465 321 L HA -0.055 4.286 4.340 0.001 0.000 0.224 321 L C 2.036 178.881 176.870 -0.041 0.000 1.145 321 L CA 0.841 55.674 54.840 -0.011 0.000 0.834 321 L CB -0.465 41.584 42.059 -0.017 0.000 0.944 321 L HN 0.005 nan 8.230 nan 0.000 0.451 322 L N -1.549 119.633 121.223 -0.068 0.000 2.515 322 L HA 0.029 4.370 4.340 0.001 0.000 0.223 322 L C 2.488 179.295 176.870 -0.105 0.000 1.079 322 L CA 0.717 55.508 54.840 -0.082 0.000 0.857 322 L CB -0.265 41.747 42.059 -0.079 0.000 1.050 322 L HN 0.262 nan 8.230 nan 0.000 0.476 323 T N -2.972 111.530 114.554 -0.087 0.000 3.043 323 T HA 0.020 4.371 4.350 0.001 0.000 0.263 323 T C 0.931 175.565 174.700 -0.109 0.000 1.094 323 T CA -0.061 61.976 62.100 -0.104 0.000 1.127 323 T CB -0.252 68.575 68.868 -0.068 0.000 0.905 323 T HN -0.000 nan 8.240 nan 0.000 0.490 324 V N 3.150 123.003 119.914 -0.102 0.000 2.644 324 V HA 0.067 4.188 4.120 0.001 0.000 0.305 324 V C 1.012 177.015 176.094 -0.151 0.000 1.053 324 V CA 0.030 62.240 62.300 -0.149 0.000 1.186 324 V CB 0.354 32.064 31.823 -0.190 0.000 0.895 324 V HN 0.346 nan 8.190 nan 0.000 0.490 325 K N 5.128 125.426 120.400 -0.171 0.000 2.418 325 K HA 0.318 4.639 4.320 0.001 0.000 0.195 325 K C 0.674 177.205 176.600 -0.116 0.000 1.035 325 K CA 0.917 57.121 56.287 -0.139 0.000 1.003 325 K CB -0.018 32.397 32.500 -0.142 0.000 0.793 325 K HN 1.094 nan 8.250 nan 0.000 0.494 326 G N 0.047 108.749 108.800 -0.163 0.000 2.369 326 G HA2 0.125 4.086 3.960 0.001 0.000 0.293 326 G HA3 0.125 4.086 3.960 0.001 0.000 0.293 326 G C -2.063 172.694 174.900 -0.238 0.000 1.301 326 G CA -1.066 43.987 45.100 -0.078 0.000 0.913 326 G HN -0.013 nan 8.290 nan 0.000 0.540 327 Y N 0.517 120.775 120.300 -0.070 0.000 2.331 327 Y HA 0.666 5.216 4.550 0.001 0.000 0.334 327 Y C 0.810 176.646 175.900 -0.106 0.000 0.960 327 Y CA 0.026 58.077 58.100 -0.081 0.000 1.130 327 Y CB 2.135 40.563 38.460 -0.054 0.000 1.164 327 Y HN 0.955 nan 8.280 nan 0.000 0.458 328 A N 3.886 126.678 122.820 -0.046 0.000 2.450 328 A HA 0.350 4.670 4.320 0.001 0.000 0.255 328 A C -0.278 177.243 177.584 -0.105 0.000 1.096 328 A CA -0.591 51.386 52.037 -0.100 0.000 0.778 328 A CB 0.221 19.116 19.000 -0.175 0.000 1.031 328 A HN 0.633 nan 8.150 nan 0.000 0.494 329 Q N 1.733 121.447 119.800 -0.143 0.000 2.303 329 Q HA 0.539 4.880 4.340 0.001 0.000 0.257 329 Q C -0.799 175.016 176.000 -0.308 0.000 0.941 329 Q CA 0.234 55.924 55.803 -0.188 0.000 0.931 329 Q CB 1.505 30.162 28.738 -0.136 0.000 1.215 329 Q HN 0.654 nan 8.270 nan 0.000 0.437 330 I N 3.172 123.470 120.570 -0.453 0.000 2.466 330 I HA 0.402 4.573 4.170 0.001 0.000 0.289 330 I C -0.639 175.148 176.117 -0.550 0.000 1.026 330 I CA -0.930 60.010 61.300 -0.600 0.000 1.078 330 I CB 2.086 39.521 38.000 -0.941 0.000 1.249 330 I HN 0.343 nan 8.210 nan 0.000 0.429 331 L N 7.275 128.289 121.223 -0.347 0.000 2.313 331 L HA 0.670 5.010 4.340 0.001 0.000 0.283 331 L C -0.855 175.930 176.870 -0.143 0.000 1.013 331 L CA -0.317 54.400 54.840 -0.205 0.000 0.816 331 L CB 1.546 43.523 42.059 -0.137 0.000 1.236 331 L HN 0.712 nan 8.230 nan 0.000 0.419 332 M N 4.334 123.916 119.600 -0.031 0.000 2.465 332 M HA 0.510 4.991 4.480 0.001 0.000 0.316 332 M C -1.551 174.782 176.300 0.055 0.000 1.121 332 M CA -0.371 54.959 55.300 0.049 0.000 0.934 332 M CB 2.010 34.740 32.600 0.217 0.000 1.692 332 M HN 0.609 nan 8.290 nan 0.000 0.444 333 E N 3.971 124.196 120.200 0.041 0.000 2.199 333 E HA 0.533 4.884 4.350 0.001 0.000 0.265 333 E C -1.365 175.259 176.600 0.040 0.000 0.882 333 E CA -0.784 55.636 56.400 0.033 0.000 0.759 333 E CB 2.333 32.043 29.700 0.016 0.000 1.148 333 E HN 0.599 nan 8.360 nan 0.000 0.412 334 R N 1.342 121.863 120.500 0.034 0.000 2.807 334 R HA 0.449 4.790 4.340 0.001 0.000 0.276 334 R C -0.193 176.115 176.300 0.014 0.000 0.979 334 R CA -0.769 55.348 56.100 0.028 0.000 0.928 334 R CB 2.061 32.379 30.300 0.029 0.000 1.191 334 R HN 0.424 nan 8.270 nan 0.000 0.471 335 T N 0.000 114.557 114.554 0.005 0.000 3.816 335 T HA 0.000 4.351 4.350 0.001 0.000 0.228 335 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 335 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 335 T HN 0.000 nan 8.240 nan 0.000 0.658