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 3ejz_1_E DATA FIRST_RESID 2 DATA SEQUENCE VRLLESGGGL VQPGGSLKLS cAASGFDYSR YWMSWVRQAP GKGLKWIGEI DATA SEQUENCE NPVSSTINYT PSLKDKFIIS RDNAKDTLYL QISKVRSEDT ALYYcARLYY DATA SEQUENCE GYGYWYFDVW GAGTTVTVSS AKTTPPSVYP LAPGSAAAAA SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLAAGV HTFPAVLQAA LYTLSSSVTV PSSSWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR A 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.116 176.094 0.037 0.000 1.182 2 V CA 0.000 62.336 62.300 0.060 0.000 1.235 2 V CB 0.000 31.784 31.823 -0.065 0.000 1.184 3 R N 4.936 125.497 120.500 0.101 0.000 2.621 3 R HA 0.834 5.175 4.340 0.001 0.000 0.284 3 R C -1.706 174.655 176.300 0.102 0.000 0.998 3 R CA -0.526 55.617 56.100 0.071 0.000 0.895 3 R CB 2.108 32.440 30.300 0.054 0.000 1.195 3 R HN 0.860 nan 8.270 nan 0.000 0.450 4 L N 4.716 125.979 121.223 0.066 0.000 2.287 4 L HA 0.523 4.863 4.340 0.001 0.000 0.287 4 L C -0.836 176.067 176.870 0.054 0.000 1.022 4 L CA -0.790 54.085 54.840 0.060 0.000 0.814 4 L CB 1.733 43.816 42.059 0.040 0.000 1.217 4 L HN 0.379 nan 8.230 nan 0.000 0.420 5 L N 5.612 126.854 121.223 0.033 0.000 2.454 5 L HA 0.372 4.713 4.340 0.001 0.000 0.258 5 L C -0.179 176.714 176.870 0.039 0.000 1.025 5 L CA -0.349 54.514 54.840 0.038 0.000 0.901 5 L CB 1.203 43.275 42.059 0.021 0.000 1.210 5 L HN 0.674 nan 8.230 nan 0.000 0.457 6 E N 2.937 123.184 120.200 0.079 0.000 2.349 6 E HA 0.528 4.878 4.350 0.001 0.000 0.262 6 E C -0.599 176.064 176.600 0.105 0.000 1.088 6 E CA -0.311 56.167 56.400 0.131 0.000 0.899 6 E CB 1.993 31.846 29.700 0.255 0.000 1.044 6 E HN 0.505 nan 8.360 nan 0.000 0.420 7 S N -1.236 114.531 115.700 0.112 0.000 2.636 7 S HA 0.577 5.048 4.470 0.001 0.000 0.268 7 S C 0.420 175.043 174.600 0.038 0.000 1.159 7 S CA -0.073 58.160 58.200 0.054 0.000 0.815 7 S CB 1.063 64.282 63.200 0.031 0.000 1.130 7 S HN 1.330 nan 8.310 nan 0.000 0.471 8 G N -0.305 108.499 108.800 0.006 0.000 2.141 8 G HA2 0.042 4.003 3.960 0.001 0.000 0.242 8 G HA3 0.042 4.003 3.960 0.001 0.000 0.242 8 G C 0.783 175.656 174.900 -0.044 0.000 0.982 8 G CA 0.306 45.398 45.100 -0.013 0.000 0.662 8 G HN 1.542 nan 8.290 nan 0.000 0.527 9 G N -0.980 107.795 108.800 -0.042 0.000 2.621 9 G HA2 0.832 4.793 3.960 0.001 0.000 0.271 9 G HA3 0.832 4.793 3.960 0.001 0.000 0.271 9 G C 0.746 175.615 174.900 -0.052 0.000 1.236 9 G CA 0.967 46.035 45.100 -0.055 0.000 0.958 9 G HN 1.826 nan 8.290 nan 0.000 0.512 10 G N -1.682 107.092 108.800 -0.044 0.000 2.291 10 G HA2 0.357 4.318 3.960 0.001 0.000 0.249 10 G HA3 0.357 4.318 3.960 0.001 0.000 0.249 10 G C -1.592 173.299 174.900 -0.014 0.000 1.340 10 G CA -0.485 44.589 45.100 -0.044 0.000 1.017 10 G HN 1.086 nan 8.290 nan 0.000 0.470 11 L N 1.302 122.530 121.223 0.010 0.000 2.319 11 L HA 0.688 5.029 4.340 0.001 0.000 0.280 11 L C 0.558 177.458 176.870 0.050 0.000 1.099 11 L CA -0.727 54.148 54.840 0.059 0.000 0.828 11 L CB 0.815 42.945 42.059 0.119 0.000 1.150 11 L HN 1.231 nan 8.230 nan 0.000 0.442 12 V N 2.498 122.446 119.914 0.056 0.000 2.789 12 V HA 0.590 4.711 4.120 0.001 0.000 0.311 12 V C -0.464 175.661 176.094 0.051 0.000 1.073 12 V CA -1.015 61.307 62.300 0.036 0.000 0.921 12 V CB 1.675 33.500 31.823 0.004 0.000 1.009 12 V HN 0.731 nan 8.190 nan 0.000 0.426 13 Q N 2.690 122.511 119.800 0.035 0.000 2.288 13 Q HA 0.391 4.731 4.340 0.001 0.000 0.254 13 Q C -2.502 173.508 176.000 0.017 0.000 0.932 13 Q CA -1.692 54.130 55.803 0.032 0.000 0.902 13 Q CB 1.033 29.783 28.738 0.020 0.000 1.203 13 Q HN 0.537 nan 8.270 nan 0.000 0.415 14 P HA -0.113 nan 4.420 nan 0.000 0.264 14 P C 0.669 177.966 177.300 -0.006 0.000 1.179 14 P CA 1.177 64.282 63.100 0.008 0.000 0.763 14 P CB 0.290 31.995 31.700 0.010 0.000 0.806 15 G N 1.355 110.145 108.800 -0.017 0.000 2.184 15 G HA2 -0.191 3.770 3.960 0.001 0.000 0.264 15 G HA3 -0.191 3.770 3.960 0.001 0.000 0.264 15 G C 0.689 175.570 174.900 -0.032 0.000 0.975 15 G CA 0.082 45.166 45.100 -0.027 0.000 0.642 15 G HN 0.887 nan 8.290 nan 0.000 0.536 16 G N -0.463 108.321 108.800 -0.027 0.000 2.531 16 G HA2 0.785 4.746 3.960 0.001 0.000 0.253 16 G HA3 0.785 4.746 3.960 0.001 0.000 0.253 16 G C 0.252 175.124 174.900 -0.047 0.000 1.439 16 G CA 0.863 45.945 45.100 -0.030 0.000 1.056 16 G HN 1.886 nan 8.290 nan 0.000 0.555 17 S N -1.423 114.248 115.700 -0.048 0.000 2.537 17 S HA 0.641 5.112 4.470 0.001 0.000 0.271 17 S C -0.899 173.662 174.600 -0.066 0.000 1.148 17 S CA -0.712 57.449 58.200 -0.066 0.000 0.868 17 S CB 1.276 64.436 63.200 -0.067 0.000 1.115 17 S HN 1.453 nan 8.310 nan 0.000 0.461 18 L N -0.891 120.279 121.223 -0.088 0.000 2.409 18 L HA 0.793 5.133 4.340 0.001 0.000 0.255 18 L C -1.208 175.599 176.870 -0.106 0.000 1.027 18 L CA -1.056 53.730 54.840 -0.091 0.000 0.834 18 L CB 2.182 44.181 42.059 -0.100 0.000 1.426 18 L HN 0.824 nan 8.230 nan 0.000 0.411 19 K N 2.395 122.750 120.400 -0.074 0.000 2.473 19 K HA 0.570 4.891 4.320 0.001 0.000 0.246 19 K C -1.163 175.422 176.600 -0.026 0.000 1.011 19 K CA -0.537 55.728 56.287 -0.037 0.000 0.984 19 K CB 0.880 33.386 32.500 0.011 0.000 1.250 19 K HN 0.645 nan 8.250 nan 0.000 0.454 20 L N 2.323 123.468 121.223 -0.130 0.000 2.397 20 L HA 0.291 4.631 4.340 0.001 0.000 0.271 20 L C -0.039 176.885 176.870 0.089 0.000 1.148 20 L CA -0.321 54.459 54.840 -0.100 0.000 0.825 20 L CB 1.329 43.185 42.059 -0.338 0.000 1.117 20 L HN 0.551 nan 8.230 nan 0.000 0.456 21 S N 0.655 116.448 115.700 0.155 0.000 2.536 21 S HA 0.439 4.909 4.470 0.001 0.000 0.298 21 S C -0.978 173.706 174.600 0.140 0.000 1.083 21 S CA -0.692 57.559 58.200 0.085 0.000 0.995 21 S CB 1.984 65.169 63.200 -0.026 0.000 1.058 21 S HN 0.669 nan 8.310 nan 0.000 0.488 22 c N 3.067 121.677 118.600 0.017 0.000 2.301 22 c HA 0.783 5.354 4.570 0.001 0.000 0.323 22 c C 0.425 174.408 174.090 -0.177 0.000 1.265 22 c CA -0.434 55.859 56.329 -0.059 0.000 1.503 22 c CB -1.104 41.280 42.510 -0.211 0.000 2.195 22 c HN 0.987 nan 8.230 nan 0.000 0.477 23 A N 4.899 127.644 122.820 -0.125 0.000 2.309 23 A HA 0.709 5.030 4.320 0.001 0.000 0.290 23 A C 0.264 177.771 177.584 -0.129 0.000 1.206 23 A CA 0.014 51.956 52.037 -0.158 0.000 0.850 23 A CB 0.315 19.259 19.000 -0.095 0.000 1.118 23 A HN 1.472 nan 8.150 nan 0.000 0.523 24 A N 2.736 125.419 122.820 -0.229 0.000 2.312 24 A HA 0.833 5.154 4.320 0.001 0.000 0.326 24 A C 0.263 177.780 177.584 -0.112 0.000 1.172 24 A CA 0.153 52.130 52.037 -0.098 0.000 0.821 24 A CB 0.717 19.625 19.000 -0.153 0.000 1.166 24 A HN 2.105 nan 8.150 nan 0.000 0.493 25 S N 0.227 115.964 115.700 0.061 0.000 2.570 25 S HA 0.684 5.155 4.470 0.001 0.000 0.270 25 S C 0.238 174.961 174.600 0.205 0.000 1.149 25 S CA 0.234 58.452 58.200 0.029 0.000 0.837 25 S CB 1.057 64.266 63.200 0.016 0.000 1.124 25 S HN 2.645 nan 8.310 nan 0.000 0.465 26 G N 0.577 109.460 108.800 0.138 0.000 2.132 26 G HA2 0.085 4.045 3.960 0.001 0.000 0.228 26 G HA3 0.085 4.045 3.960 0.001 0.000 0.228 26 G C -0.238 174.877 174.900 0.358 0.000 1.000 26 G CA 0.547 45.767 45.100 0.201 0.000 0.693 26 G HN 2.176 nan 8.290 nan 0.000 0.515 27 F N -2.660 117.312 119.950 0.036 0.000 2.829 27 F HA 0.590 5.117 4.527 0.000 0.000 0.319 27 F C -1.078 174.803 175.800 0.135 0.000 1.153 27 F CA -1.825 56.218 58.000 0.073 0.000 0.912 27 F CB 0.459 39.479 39.000 0.032 0.000 1.292 27 F HN -0.001 nan 8.300 nan 0.000 0.447 28 D N 1.703 122.180 120.400 0.127 0.000 2.348 28 D HA 0.036 4.677 4.640 0.001 0.000 0.259 28 D C 0.489 176.784 176.300 -0.008 0.000 1.296 28 D CA 0.234 54.249 54.000 0.026 0.000 0.931 28 D CB 0.132 40.991 40.800 0.098 0.000 1.067 28 D HN 0.644 nan 8.370 nan 0.000 0.503 29 Y N 3.186 123.253 120.300 -0.387 0.000 2.509 29 Y HA -0.057 4.493 4.550 0.001 0.000 0.293 29 Y C 0.818 176.721 175.900 0.006 0.000 1.133 29 Y CA 0.451 58.346 58.100 -0.343 0.000 1.283 29 Y CB 0.200 38.402 38.460 -0.431 0.000 1.001 29 Y HN 0.215 nan 8.280 nan 0.000 0.555 30 S N 0.061 115.735 115.700 -0.045 0.000 2.596 30 S HA 0.198 4.669 4.470 0.001 0.000 0.262 30 S C 0.730 175.323 174.600 -0.011 0.000 1.218 30 S CA -0.125 58.030 58.200 -0.075 0.000 0.998 30 S CB 0.612 63.800 63.200 -0.019 0.000 1.060 30 S HN 0.385 nan 8.310 nan 0.000 0.552 31 R N -1.560 118.920 120.500 -0.033 0.000 3.594 31 R HA -0.190 4.151 4.340 0.001 0.000 0.317 31 R C -0.907 175.352 176.300 -0.068 0.000 0.681 31 R CA 1.809 57.870 56.100 -0.064 0.000 1.656 31 R CB -1.598 28.631 30.300 -0.119 0.000 1.720 31 R HN 0.696 nan 8.270 nan 0.000 0.480 32 Y N -0.603 119.756 120.300 0.097 0.000 2.360 32 Y HA 0.319 4.869 4.550 0.000 0.000 0.337 32 Y C 0.342 176.328 175.900 0.143 0.000 1.039 32 Y CA -1.034 57.198 58.100 0.220 0.000 1.109 32 Y CB 0.856 39.450 38.460 0.224 0.000 1.201 32 Y HN -0.069 nan 8.280 nan 0.000 0.458 33 W N 4.480 125.923 121.300 0.239 0.000 2.210 33 W HA 0.282 4.942 4.660 0.001 0.000 0.330 33 W C -0.423 176.143 176.519 0.079 0.000 1.334 33 W CA -0.440 56.958 57.345 0.088 0.000 1.227 33 W CB 0.222 29.685 29.460 0.005 0.000 1.178 33 W HN 0.184 nan 8.180 nan 0.000 0.560 34 M N 2.335 122.044 119.600 0.182 0.000 2.598 34 M HA 0.492 4.972 4.480 0.001 0.000 0.317 34 M C -0.148 176.205 176.300 0.088 0.000 1.201 34 M CA -0.927 54.425 55.300 0.087 0.000 0.971 34 M CB 1.621 34.234 32.600 0.021 0.000 1.657 34 M HN 0.345 nan 8.290 nan 0.000 0.470 35 S N 0.169 115.859 115.700 -0.018 0.000 2.579 35 S HA 0.755 5.225 4.470 0.001 0.000 0.272 35 S C -2.383 172.135 174.600 -0.137 0.000 1.141 35 S CA -0.584 57.665 58.200 0.082 0.000 0.843 35 S CB 1.152 64.585 63.200 0.388 0.000 1.122 35 S HN 0.584 nan 8.310 nan 0.000 0.468 36 W N 1.949 123.305 121.300 0.093 0.000 2.600 36 W HA 0.692 5.353 4.660 0.002 0.000 0.325 36 W C -0.942 175.578 176.519 0.003 0.000 1.034 36 W CA -0.550 56.823 57.345 0.045 0.000 1.226 36 W CB 1.748 31.208 29.460 0.000 0.000 1.379 36 W HN 0.410 nan 8.180 nan 0.000 0.466 37 V N 4.147 124.238 119.914 0.295 0.000 2.735 37 V HA 0.629 4.749 4.120 0.001 0.000 0.310 37 V C -0.178 176.069 176.094 0.255 0.000 1.061 37 V CA -1.317 61.102 62.300 0.198 0.000 0.913 37 V CB 1.921 33.776 31.823 0.053 0.000 1.005 37 V HN 0.582 nan 8.190 nan 0.000 0.428 38 R N 2.888 123.430 120.500 0.071 0.000 2.803 38 R HA 0.763 5.104 4.340 0.001 0.000 0.276 38 R C -1.107 175.181 176.300 -0.019 0.000 0.978 38 R CA -0.884 55.135 56.100 -0.135 0.000 0.939 38 R CB 2.300 32.196 30.300 -0.674 0.000 1.179 38 R HN 0.655 nan 8.270 nan 0.000 0.472 39 Q N 1.735 121.506 119.800 -0.048 0.000 2.339 39 Q HA 0.450 4.790 4.340 0.001 0.000 0.268 39 Q C -1.073 174.899 176.000 -0.046 0.000 1.027 39 Q CA -0.599 55.220 55.803 0.027 0.000 0.759 39 Q CB 2.094 30.919 28.738 0.145 0.000 1.244 39 Q HN 0.815 nan 8.270 nan 0.000 0.464 40 A N 4.880 127.685 122.820 -0.025 0.000 2.425 40 A HA 0.455 4.776 4.320 0.001 0.000 0.242 40 A C -2.306 175.287 177.584 0.014 0.000 1.077 40 A CA -1.091 50.940 52.037 -0.009 0.000 0.781 40 A CB -0.150 18.858 19.000 0.014 0.000 1.020 40 A HN 0.539 nan 8.150 nan 0.000 0.494 41 P HA 0.245 nan 4.420 nan 0.000 0.264 41 P C 1.042 178.365 177.300 0.038 0.000 1.193 41 P CA 1.718 64.839 63.100 0.035 0.000 0.763 41 P CB 0.597 32.328 31.700 0.053 0.000 0.810 42 G N 2.165 110.986 108.800 0.035 0.000 2.245 42 G HA2 -0.294 3.667 3.960 0.001 0.000 0.264 42 G HA3 -0.294 3.667 3.960 0.001 0.000 0.264 42 G C 0.327 175.244 174.900 0.030 0.000 0.985 42 G CA 0.431 45.551 45.100 0.033 0.000 0.625 42 G HN 0.539 nan 8.290 nan 0.000 0.536 43 K N -0.059 120.360 120.400 0.031 0.000 2.502 43 K HA 0.635 4.956 4.320 0.001 0.000 0.252 43 K C 1.166 177.784 176.600 0.031 0.000 1.043 43 K CA -0.405 55.900 56.287 0.030 0.000 0.999 43 K CB 0.732 33.252 32.500 0.032 0.000 1.343 43 K HN 0.247 nan 8.250 nan 0.000 0.513 44 G N 0.084 108.903 108.800 0.032 0.000 2.532 44 G HA2 0.433 4.393 3.960 0.001 0.000 0.291 44 G HA3 0.433 4.393 3.960 0.001 0.000 0.291 44 G C -0.697 174.232 174.900 0.049 0.000 1.349 44 G CA -0.817 44.302 45.100 0.033 0.000 1.038 44 G HN 0.286 nan 8.290 nan 0.000 0.518 45 L N 0.379 121.634 121.223 0.052 0.000 2.334 45 L HA 0.465 4.805 4.340 0.001 0.000 0.277 45 L C -0.014 176.912 176.870 0.092 0.000 1.075 45 L CA -0.507 54.383 54.840 0.082 0.000 0.804 45 L CB 1.285 43.386 42.059 0.070 0.000 1.174 45 L HN 0.191 nan 8.230 nan 0.000 0.438 46 K N 2.431 122.893 120.400 0.104 0.000 2.507 46 K HA 0.189 4.510 4.320 0.001 0.000 0.251 46 K C -1.390 175.309 176.600 0.165 0.000 0.943 46 K CA -0.622 55.742 56.287 0.129 0.000 0.794 46 K CB 2.432 34.988 32.500 0.094 0.000 1.188 46 K HN 0.454 nan 8.250 nan 0.000 0.428 47 W N 5.430 126.755 121.300 0.042 0.000 2.253 47 W HA 0.094 4.755 4.660 0.001 0.000 0.322 47 W C 0.414 176.968 176.519 0.059 0.000 1.342 47 W CA -0.288 57.103 57.345 0.076 0.000 1.218 47 W CB 0.394 29.956 29.460 0.170 0.000 1.205 47 W HN 0.540 nan 8.180 nan 0.000 0.551 48 I N 4.516 124.743 120.570 -0.570 0.000 2.729 48 I HA 0.357 4.528 4.170 0.001 0.000 0.256 48 I C 1.291 176.686 176.117 -1.202 0.000 1.115 48 I CA 1.176 62.019 61.300 -0.762 0.000 1.446 48 I CB -1.343 36.295 38.000 -0.603 0.000 1.176 48 I HN 0.559 nan 8.210 nan 0.000 0.446 49 G N 1.110 109.045 108.800 -1.441 0.000 2.328 49 G HA2 0.398 4.359 3.960 0.001 0.000 0.295 49 G HA3 0.398 4.359 3.960 0.001 0.000 0.295 49 G C -1.595 173.164 174.900 -0.235 0.000 1.413 49 G CA -0.554 43.815 45.100 -1.219 0.000 0.817 49 G HN 0.237 nan 8.290 nan 0.000 0.546 50 E N -1.113 119.153 120.200 0.110 0.000 2.393 50 E HA 0.783 5.134 4.350 0.001 0.000 0.273 50 E C -1.554 175.135 176.600 0.147 0.000 0.918 50 E CA -1.098 55.488 56.400 0.310 0.000 0.773 50 E CB 3.062 33.090 29.700 0.548 0.000 1.275 50 E HN 0.628 nan 8.360 nan 0.000 0.451 51 I N 2.570 123.211 120.570 0.119 0.000 2.569 51 I HA 0.242 4.412 4.170 0.001 0.000 0.290 51 I C -1.094 174.815 176.117 -0.346 0.000 1.088 51 I CA -0.910 60.342 61.300 -0.080 0.000 1.047 51 I CB 1.776 39.759 38.000 -0.027 0.000 1.237 51 I HN 0.795 nan 8.210 nan 0.000 0.421 52 N N 7.652 125.828 118.700 -0.874 0.000 2.317 52 N HA 0.342 5.082 4.740 0.001 0.000 0.245 52 N C -2.424 172.660 175.510 -0.709 0.000 1.294 52 N CA -1.238 50.904 53.050 -1.512 0.000 0.924 52 N CB -0.127 37.168 38.487 -1.986 0.000 1.186 52 N HN 0.244 nan 8.380 nan 0.000 0.495 53 P HA -0.054 nan 4.420 nan 0.000 0.219 53 P C 0.783 177.957 177.300 -0.211 0.000 1.150 53 P CA 0.926 63.838 63.100 -0.313 0.000 0.814 53 P CB 0.051 31.620 31.700 -0.219 0.000 0.787 54 V N -4.528 115.253 119.914 -0.222 0.000 3.331 54 V HA 0.240 4.360 4.120 0.001 0.000 0.332 54 V C 0.421 176.438 176.094 -0.128 0.000 1.341 54 V CA -0.001 62.218 62.300 -0.135 0.000 1.218 54 V CB -1.582 30.178 31.823 -0.106 0.000 1.152 54 V HN 0.061 nan 8.190 nan 0.000 0.445 55 S N 0.407 116.010 115.700 -0.162 0.000 3.350 55 S HA -0.269 4.202 4.470 0.001 0.000 0.341 55 S C 1.421 175.961 174.600 -0.100 0.000 1.176 55 S CA 1.478 59.611 58.200 -0.113 0.000 0.972 55 S CB -2.253 60.927 63.200 -0.035 0.000 0.953 55 S HN 1.443 nan 8.310 nan 0.000 0.565 56 S N -1.233 114.383 115.700 -0.140 0.000 2.524 56 S HA 0.256 4.726 4.470 0.001 0.000 0.216 56 S C 0.511 175.058 174.600 -0.088 0.000 0.987 56 S CA 0.322 58.468 58.200 -0.091 0.000 0.909 56 S CB 0.424 63.576 63.200 -0.080 0.000 0.781 56 S HN 0.423 nan 8.310 nan 0.000 0.521 57 T N 2.371 116.828 114.554 -0.162 0.000 2.841 57 T HA 0.680 5.031 4.350 0.001 0.000 0.283 57 T C -0.918 173.720 174.700 -0.104 0.000 1.000 57 T CA -0.527 61.516 62.100 -0.096 0.000 0.977 57 T CB 1.354 70.192 68.868 -0.050 0.000 0.979 57 T HN 0.250 nan 8.240 nan 0.000 0.446 58 I N 3.866 124.420 120.570 -0.028 0.000 2.563 58 I HA 0.291 4.462 4.170 0.001 0.000 0.281 58 I C -0.811 175.218 176.117 -0.148 0.000 1.110 58 I CA -0.905 60.336 61.300 -0.099 0.000 1.073 58 I CB 1.424 39.378 38.000 -0.077 0.000 1.215 58 I HN 0.440 nan 8.210 nan 0.000 0.460 59 N N 5.129 123.777 118.700 -0.087 0.000 2.487 59 N HA 0.573 5.314 4.740 0.001 0.000 0.292 59 N C -1.121 174.213 175.510 -0.292 0.000 1.108 59 N CA -0.236 52.829 53.050 0.026 0.000 0.956 59 N CB 1.771 40.450 38.487 0.320 0.000 1.176 59 N HN 0.320 nan 8.380 nan 0.000 0.484 60 Y N -1.038 119.328 120.300 0.109 0.000 2.630 60 Y HA 0.332 4.883 4.550 0.001 0.000 0.337 60 Y C 1.097 176.992 175.900 -0.009 0.000 1.051 60 Y CA -0.888 57.130 58.100 -0.136 0.000 1.121 60 Y CB 1.085 39.553 38.460 0.012 0.000 1.299 60 Y HN 0.292 nan 8.280 nan 0.000 0.498 61 T N 2.144 116.710 114.554 0.020 0.000 2.860 61 T HA 0.266 4.617 4.350 0.001 0.000 0.299 61 T C -2.581 172.284 174.700 0.275 0.000 1.045 61 T CA -1.594 60.668 62.100 0.270 0.000 1.071 61 T CB 0.197 69.175 68.868 0.184 0.000 0.985 61 T HN 0.248 nan 8.240 nan 0.000 0.537 62 P HA 0.156 nan 4.420 nan 0.000 0.256 62 P C -0.802 176.606 177.300 0.181 0.000 1.173 62 P CA 0.335 63.552 63.100 0.195 0.000 0.768 62 P CB 0.085 31.883 31.700 0.164 0.000 0.758 63 S N 2.434 118.225 115.700 0.152 0.000 2.669 63 S HA 0.453 4.923 4.470 0.001 0.000 0.266 63 S C -1.159 173.458 174.600 0.028 0.000 1.149 63 S CA -1.041 57.225 58.200 0.111 0.000 0.842 63 S CB 0.232 63.558 63.200 0.210 0.000 1.160 63 S HN 0.099 nan 8.310 nan 0.000 0.487 64 L N 1.857 123.050 121.223 -0.050 0.000 2.375 64 L HA 0.518 4.859 4.340 0.001 0.000 0.271 64 L C 1.408 178.205 176.870 -0.121 0.000 1.107 64 L CA -1.039 53.754 54.840 -0.079 0.000 0.806 64 L CB 0.257 42.259 42.059 -0.095 0.000 1.146 64 L HN 0.829 nan 8.230 nan 0.000 0.447 65 K N 0.857 121.203 120.400 -0.089 0.000 1.984 65 K HA -0.262 4.058 4.320 0.001 0.000 0.232 65 K C 0.783 177.293 176.600 -0.151 0.000 1.016 65 K CA 2.317 58.548 56.287 -0.093 0.000 1.010 65 K CB -0.251 32.211 32.500 -0.064 0.000 0.739 65 K HN 0.595 nan 8.250 nan 0.000 0.450 66 D N -0.753 119.556 120.400 -0.153 0.000 2.427 66 D HA 0.051 4.692 4.640 0.001 0.000 0.224 66 D C 0.979 177.138 176.300 -0.234 0.000 1.157 66 D CA 0.029 53.925 54.000 -0.175 0.000 0.828 66 D CB 0.372 41.102 40.800 -0.116 0.000 0.974 66 D HN 0.072 nan 8.370 nan 0.000 0.498 67 K N 0.079 120.291 120.400 -0.314 0.000 2.001 67 K HA -0.105 4.215 4.320 0.001 0.000 0.214 67 K C -0.111 176.126 176.600 -0.605 0.000 1.050 67 K CA 1.235 57.220 56.287 -0.504 0.000 0.934 67 K CB -0.180 31.920 32.500 -0.666 0.000 0.718 67 K HN 0.054 nan 8.250 nan 0.000 0.443 68 F N -0.021 119.781 119.950 -0.247 0.000 2.450 68 F HA 0.475 5.003 4.527 0.001 0.000 0.332 68 F C -0.138 175.497 175.800 -0.276 0.000 1.093 68 F CA -1.096 56.774 58.000 -0.216 0.000 1.003 68 F CB 1.469 40.391 39.000 -0.130 0.000 1.151 68 F HN -0.203 nan 8.300 nan 0.000 0.474 69 I N 4.659 125.315 120.570 0.143 0.000 2.493 69 I HA 0.310 4.481 4.170 0.001 0.000 0.279 69 I C -0.810 175.485 176.117 0.297 0.000 1.045 69 I CA -0.269 61.142 61.300 0.186 0.000 1.106 69 I CB 1.240 39.283 38.000 0.072 0.000 1.216 69 I HN 0.462 nan 8.210 nan 0.000 0.459 70 I N 5.465 126.328 120.570 0.488 0.000 2.395 70 I HA 0.320 4.490 4.170 0.001 0.000 0.289 70 I C 0.461 176.740 176.117 0.270 0.000 1.023 70 I CA 0.175 61.678 61.300 0.337 0.000 1.350 70 I CB 1.434 39.579 38.000 0.242 0.000 1.409 70 I HN 0.608 nan 8.210 nan 0.000 0.507 71 S N 6.647 122.526 115.700 0.299 0.000 2.651 71 S HA 0.871 5.342 4.470 0.001 0.000 0.279 71 S C -0.788 174.016 174.600 0.341 0.000 1.148 71 S CA -1.026 57.324 58.200 0.250 0.000 0.837 71 S CB 2.617 65.928 63.200 0.185 0.000 1.138 71 S HN 0.767 nan 8.310 nan 0.000 0.478 72 R N -0.223 120.443 120.500 0.277 0.000 2.799 72 R HA 0.800 5.140 4.340 0.001 0.000 0.270 72 R C -2.146 174.327 176.300 0.288 0.000 1.010 72 R CA -0.755 55.541 56.100 0.328 0.000 0.916 72 R CB 1.272 31.730 30.300 0.262 0.000 1.228 72 R HN 0.559 nan 8.270 nan 0.000 0.469 73 D N 0.251 120.838 120.400 0.313 0.000 2.364 73 D HA 0.261 4.902 4.640 0.001 0.000 0.251 73 D C -0.508 175.903 176.300 0.185 0.000 1.282 73 D CA -0.557 53.581 54.000 0.230 0.000 0.927 73 D CB 0.819 41.785 40.800 0.276 0.000 1.267 73 D HN 0.582 nan 8.370 nan 0.000 0.531 74 N N 1.816 120.635 118.700 0.198 0.000 2.443 74 N HA -0.097 4.644 4.740 0.001 0.000 0.184 74 N C 1.672 177.246 175.510 0.106 0.000 1.037 74 N CA 0.905 54.091 53.050 0.226 0.000 0.896 74 N CB 0.064 38.653 38.487 0.171 0.000 0.959 74 N HN 0.536 nan 8.380 nan 0.000 0.442 75 A N 1.129 123.992 122.820 0.072 0.000 1.902 75 A HA -0.115 4.205 4.320 0.001 0.000 0.217 75 A C 1.947 179.536 177.584 0.010 0.000 1.181 75 A CA 1.374 53.434 52.037 0.037 0.000 0.623 75 A CB -0.163 18.860 19.000 0.038 0.000 0.818 75 A HN 0.236 nan 8.150 nan 0.000 0.443 76 K N -1.060 119.342 120.400 0.004 0.000 2.358 76 K HA 0.120 4.440 4.320 0.001 0.000 0.197 76 K C -0.689 175.812 176.600 -0.163 0.000 1.025 76 K CA 0.287 56.550 56.287 -0.041 0.000 1.104 76 K CB 0.396 32.907 32.500 0.018 0.000 0.855 76 K HN 0.266 nan 8.250 nan 0.000 0.531 77 D N 1.537 121.789 120.400 -0.246 0.000 2.746 77 D HA -0.122 4.519 4.640 0.001 0.000 0.241 77 D C -1.253 174.504 176.300 -0.904 0.000 1.140 77 D CA 1.208 54.827 54.000 -0.634 0.000 0.707 77 D CB -0.936 39.621 40.800 -0.405 0.000 1.034 77 D HN 0.104 nan 8.370 nan 0.000 0.423 78 T N 0.230 114.291 114.554 -0.823 0.000 3.105 78 T HA 0.508 4.858 4.350 0.001 0.000 0.321 78 T C -0.802 173.683 174.700 -0.358 0.000 1.135 78 T CA -0.702 61.055 62.100 -0.572 0.000 1.053 78 T CB 1.914 70.519 68.868 -0.439 0.000 1.133 78 T HN 0.118 nan 8.240 nan 0.000 0.463 79 L N 3.434 124.485 121.223 -0.288 0.000 2.322 79 L HA 0.753 5.094 4.340 0.001 0.000 0.279 79 L C -1.665 175.171 176.870 -0.058 0.000 1.036 79 L CA -0.444 54.396 54.840 -0.001 0.000 0.807 79 L CB 0.615 42.682 42.059 0.014 0.000 1.226 79 L HN 0.649 nan 8.230 nan 0.000 0.433 80 Y N 4.480 125.027 120.300 0.411 0.000 2.524 80 Y HA 0.721 5.271 4.550 0.001 0.000 0.344 80 Y C -0.814 175.298 175.900 0.354 0.000 1.012 80 Y CA -0.877 57.440 58.100 0.362 0.000 1.068 80 Y CB 1.974 40.535 38.460 0.169 0.000 1.249 80 Y HN 0.512 nan 8.280 nan 0.000 0.468 81 L N 2.323 123.615 121.223 0.116 0.000 2.438 81 L HA 0.502 4.843 4.340 0.001 0.000 0.270 81 L C -1.483 175.275 176.870 -0.186 0.000 0.972 81 L CA -0.649 54.010 54.840 -0.302 0.000 0.831 81 L CB 2.037 43.302 42.059 -1.324 0.000 1.273 81 L HN 0.678 nan 8.230 nan 0.000 0.405 82 Q N 5.651 125.411 119.800 -0.066 0.000 2.333 82 Q HA 0.660 5.001 4.340 0.001 0.000 0.265 82 Q C -1.139 174.828 176.000 -0.055 0.000 0.989 82 Q CA -0.426 55.339 55.803 -0.063 0.000 0.842 82 Q CB 2.419 31.141 28.738 -0.028 0.000 1.262 82 Q HN 0.601 nan 8.270 nan 0.000 0.451 83 I N 0.796 121.304 120.570 -0.105 0.000 2.441 83 I HA 0.472 4.643 4.170 0.001 0.000 0.295 83 I C -0.114 175.920 176.117 -0.138 0.000 0.994 83 I CA -0.637 60.595 61.300 -0.114 0.000 1.144 83 I CB 1.911 39.848 38.000 -0.104 0.000 1.314 83 I HN 0.428 nan 8.210 nan 0.000 0.445 84 S N 3.824 119.412 115.700 -0.186 0.000 2.607 84 S HA 0.391 4.861 4.470 0.001 0.000 0.303 84 S C -0.385 174.125 174.600 -0.150 0.000 1.086 84 S CA -0.793 57.317 58.200 -0.151 0.000 0.995 84 S CB 1.464 64.571 63.200 -0.154 0.000 1.084 84 S HN 0.517 nan 8.310 nan 0.000 0.507 85 K N 0.643 120.979 120.400 -0.106 0.000 3.540 85 K HA -0.123 4.197 4.320 0.001 0.000 0.274 85 K C -0.580 175.969 176.600 -0.086 0.000 0.890 85 K CA 0.161 56.396 56.287 -0.087 0.000 0.701 85 K CB -2.581 29.864 32.500 -0.092 0.000 1.523 85 K HN 0.466 nan 8.250 nan 0.000 0.450 86 V N 1.949 121.821 119.914 -0.070 0.000 2.493 86 V HA -0.054 4.066 4.120 0.001 0.000 0.292 86 V C 1.628 177.709 176.094 -0.020 0.000 1.016 86 V CA 0.282 62.554 62.300 -0.047 0.000 1.097 86 V CB -0.012 31.793 31.823 -0.029 0.000 0.947 86 V HN 0.490 nan 8.190 nan 0.000 0.479 87 R N 3.778 124.271 120.500 -0.012 0.000 2.740 87 R HA 0.485 4.826 4.340 0.001 0.000 0.223 87 R C 1.538 177.860 176.300 0.036 0.000 1.362 87 R CA -0.032 56.072 56.100 0.008 0.000 1.069 87 R CB 0.424 30.725 30.300 0.001 0.000 1.739 87 R HN 0.522 nan 8.270 nan 0.000 0.533 88 S N -0.655 115.070 115.700 0.042 0.000 2.446 88 S HA -0.067 4.404 4.470 0.001 0.000 0.225 88 S C 1.200 175.843 174.600 0.071 0.000 1.016 88 S CA 0.771 59.007 58.200 0.060 0.000 0.943 88 S CB -0.134 63.098 63.200 0.053 0.000 0.786 88 S HN 0.676 nan 8.310 nan 0.000 0.508 89 E N 1.718 121.956 120.200 0.064 0.000 2.333 89 E HA -0.040 4.311 4.350 0.001 0.000 0.198 89 E C 0.943 177.605 176.600 0.103 0.000 1.007 89 E CA 1.024 57.468 56.400 0.074 0.000 0.845 89 E CB -0.263 29.477 29.700 0.066 0.000 0.766 89 E HN 0.581 nan 8.360 nan 0.000 0.507 90 D N -0.164 120.311 120.400 0.124 0.000 2.349 90 D HA -0.024 4.617 4.640 0.001 0.000 0.224 90 D C -0.158 176.282 176.300 0.234 0.000 1.029 90 D CA 0.473 54.597 54.000 0.207 0.000 0.879 90 D CB -0.041 40.863 40.800 0.174 0.000 0.906 90 D HN 0.001 nan 8.370 nan 0.000 0.528 91 T N 1.338 115.983 114.554 0.152 0.000 2.752 91 T HA 0.542 4.893 4.350 0.001 0.000 0.295 91 T C 0.191 174.956 174.700 0.108 0.000 0.923 91 T CA -0.156 62.032 62.100 0.146 0.000 1.112 91 T CB 0.913 69.850 68.868 0.116 0.000 0.884 91 T HN 0.125 nan 8.240 nan 0.000 0.525 92 A N 3.279 126.175 122.820 0.126 0.000 2.483 92 A HA 0.650 4.971 4.320 0.001 0.000 0.294 92 A C -1.875 175.690 177.584 -0.031 0.000 1.077 92 A CA -0.874 51.144 52.037 -0.032 0.000 0.633 92 A CB 0.666 19.527 19.000 -0.232 0.000 1.318 92 A HN 0.608 nan 8.150 nan 0.000 0.455 93 L N 1.003 122.134 121.223 -0.152 0.000 2.281 93 L HA 0.606 4.947 4.340 0.001 0.000 0.285 93 L C -1.407 175.256 176.870 -0.346 0.000 1.074 93 L CA -0.045 54.673 54.840 -0.203 0.000 0.817 93 L CB -0.234 41.657 42.059 -0.280 0.000 1.168 93 L HN 0.502 nan 8.230 nan 0.000 0.434 94 Y N 5.145 125.350 120.300 -0.157 0.000 2.353 94 Y HA 0.399 4.950 4.550 0.001 0.000 0.340 94 Y C -0.709 175.244 175.900 0.088 0.000 0.972 94 Y CA -0.138 57.971 58.100 0.015 0.000 1.157 94 Y CB 0.839 39.322 38.460 0.040 0.000 1.157 94 Y HN 0.441 nan 8.280 nan 0.000 0.495 95 Y N 1.981 122.538 120.300 0.428 0.000 2.342 95 Y HA 0.395 4.945 4.550 0.001 0.000 0.334 95 Y C 0.073 176.107 175.900 0.223 0.000 1.067 95 Y CA -1.266 57.041 58.100 0.347 0.000 1.128 95 Y CB 1.334 40.031 38.460 0.395 0.000 1.200 95 Y HN 0.587 nan 8.280 nan 0.000 0.464 96 c N 3.821 122.513 118.600 0.154 0.000 2.295 96 c HA 0.930 5.500 4.570 0.001 0.000 0.331 96 c C -0.167 173.791 174.090 -0.220 0.000 1.280 96 c CA -0.347 55.769 56.329 -0.355 0.000 1.746 96 c CB -1.455 40.770 42.510 -0.476 0.000 2.328 96 c HN 0.875 nan 8.230 nan 0.000 0.521 97 A N 6.478 129.112 122.820 -0.309 0.000 2.414 97 A HA 0.770 5.091 4.320 0.001 0.000 0.306 97 A C -0.605 176.883 177.584 -0.161 0.000 1.054 97 A CA -0.631 51.217 52.037 -0.315 0.000 0.724 97 A CB 0.988 19.671 19.000 -0.528 0.000 1.267 97 A HN 0.944 nan 8.150 nan 0.000 0.418 98 R N 2.663 123.065 120.500 -0.163 0.000 2.308 98 R HA 0.522 4.863 4.340 0.001 0.000 0.305 98 R C -1.233 175.070 176.300 0.005 0.000 1.053 98 R CA -0.304 55.722 56.100 -0.124 0.000 0.957 98 R CB 0.370 30.414 30.300 -0.427 0.000 1.022 98 R HN 0.745 nan 8.270 nan 0.000 0.461 99 L N 4.532 125.865 121.223 0.184 0.000 2.343 99 L HA 0.466 4.807 4.340 0.001 0.000 0.275 99 L C -0.656 176.476 176.870 0.437 0.000 1.056 99 L CA -0.495 54.491 54.840 0.244 0.000 0.804 99 L CB 1.029 43.237 42.059 0.248 0.000 1.203 99 L HN 0.659 nan 8.230 nan 0.000 0.440 100 Y N 1.609 121.828 120.300 -0.135 0.000 2.958 100 Y HA 0.515 5.066 4.550 0.002 0.000 0.315 100 Y C -1.289 173.764 175.900 -1.413 0.000 1.541 100 Y CA -1.098 56.620 58.100 -0.636 0.000 1.087 100 Y CB 1.569 39.769 38.460 -0.433 0.000 1.593 100 Y HN 0.455 nan 8.280 nan 0.000 0.446 101 Y N -1.567 117.607 120.300 -1.878 0.000 2.750 101 Y HA 0.743 5.293 4.550 0.002 0.000 0.335 101 Y C -0.245 175.202 175.900 -0.756 0.000 1.252 101 Y CA -0.617 56.556 58.100 -1.544 0.000 1.064 101 Y CB 0.952 38.345 38.460 -1.778 0.000 1.321 101 Y HN 0.639 nan 8.280 nan 0.000 0.451 102 G N -0.298 108.361 108.800 -0.236 0.000 2.474 102 G HA2 0.065 4.026 3.960 0.001 0.000 0.205 102 G HA3 0.065 4.026 3.960 0.001 0.000 0.205 102 G C 0.043 174.957 174.900 0.024 0.000 1.934 102 G CA -0.085 44.935 45.100 -0.135 0.000 0.713 102 G HN 0.582 nan 8.290 nan 0.000 0.773 103 Y N 1.325 121.650 120.300 0.041 0.000 2.421 103 Y HA 0.222 4.773 4.550 0.001 0.000 0.292 103 Y C 2.323 178.145 175.900 -0.129 0.000 1.136 103 Y CA 0.665 58.768 58.100 0.006 0.000 1.255 103 Y CB 0.018 38.526 38.460 0.080 0.000 0.991 103 Y HN 0.524 nan 8.280 nan 0.000 0.552 104 G N -2.671 106.100 108.800 -0.048 0.000 2.273 104 G HA2 -0.199 3.761 3.960 0.001 0.000 0.162 104 G HA3 -0.199 3.761 3.960 0.001 0.000 0.162 104 G C -0.441 174.183 174.900 -0.460 0.000 1.006 104 G CA -0.701 44.143 45.100 -0.427 0.000 0.704 104 G HN 0.225 nan 8.290 nan 0.000 0.487 105 Y N 0.727 121.005 120.300 -0.037 0.000 2.486 105 Y HA 0.527 5.077 4.550 0.001 0.000 0.348 105 Y C 0.742 176.647 175.900 0.008 0.000 1.000 105 Y CA -1.081 57.039 58.100 0.033 0.000 1.253 105 Y CB 0.236 38.729 38.460 0.055 0.000 1.140 105 Y HN 0.204 nan 8.280 nan 0.000 0.526 106 W N 4.307 125.526 121.300 -0.136 0.000 2.112 106 W HA 0.267 4.928 4.660 0.001 0.000 0.349 106 W C -0.316 176.090 176.519 -0.189 0.000 1.289 106 W CA -0.243 56.923 57.345 -0.297 0.000 1.256 106 W CB 0.098 29.281 29.460 -0.461 0.000 1.148 106 W HN 0.456 nan 8.180 nan 0.000 0.590 107 Y N -1.163 119.148 120.300 0.018 0.000 2.655 107 Y HA 0.634 5.185 4.550 0.001 0.000 0.336 107 Y C -1.497 174.335 175.900 -0.113 0.000 1.154 107 Y CA -3.498 54.594 58.100 -0.013 0.000 1.055 107 Y CB 0.218 38.730 38.460 0.088 0.000 1.295 107 Y HN 0.215 nan 8.280 nan 0.000 0.465 108 F N 2.271 122.508 119.950 0.478 0.000 2.334 108 F HA 0.265 4.792 4.527 0.001 0.000 0.365 108 F C 1.092 177.067 175.800 0.292 0.000 1.124 108 F CA -0.316 57.805 58.000 0.202 0.000 1.166 108 F CB 0.642 39.610 39.000 -0.054 0.000 1.355 108 F HN 0.762 nan 8.300 nan 0.000 0.532 109 D N 2.035 122.669 120.400 0.391 0.000 2.077 109 D HA -0.077 4.564 4.640 0.001 0.000 0.196 109 D C -0.009 176.409 176.300 0.197 0.000 0.986 109 D CA 1.499 55.724 54.000 0.374 0.000 0.829 109 D CB 0.422 41.411 40.800 0.316 0.000 0.983 109 D HN 0.132 nan 8.370 nan 0.000 0.453 110 V N -0.025 119.927 119.914 0.062 0.000 2.760 110 V HA 0.399 4.519 4.120 0.001 0.000 0.309 110 V C -1.273 174.864 176.094 0.072 0.000 1.077 110 V CA -0.929 61.427 62.300 0.093 0.000 0.910 110 V CB 1.852 33.606 31.823 -0.115 0.000 1.008 110 V HN 0.128 nan 8.190 nan 0.000 0.424 111 W N 1.833 123.102 121.300 -0.050 0.000 2.627 111 W HA 0.778 5.438 4.660 0.000 0.000 0.339 111 W C 0.729 177.252 176.519 0.007 0.000 1.058 111 W CA -0.514 56.812 57.345 -0.031 0.000 1.223 111 W CB 1.313 30.696 29.460 -0.128 0.000 1.389 111 W HN 0.784 nan 8.180 nan 0.000 0.541 112 G N 0.302 109.278 108.800 0.294 0.000 2.553 112 G HA2 0.444 4.404 3.960 0.001 0.000 0.278 112 G HA3 0.444 4.404 3.960 0.001 0.000 0.278 112 G C 0.586 175.688 174.900 0.337 0.000 1.349 112 G CA -0.039 45.205 45.100 0.239 0.000 1.037 112 G HN 0.659 nan 8.290 nan 0.000 0.508 113 A N -1.823 121.146 122.820 0.249 0.000 2.030 113 A HA 0.564 4.885 4.320 0.001 0.000 0.215 113 A C 1.371 179.107 177.584 0.253 0.000 1.164 113 A CA 1.542 53.722 52.037 0.239 0.000 0.697 113 A CB -0.629 18.447 19.000 0.126 0.000 0.827 113 A HN 2.497 nan 8.150 nan 0.000 0.457 114 G N -1.753 107.151 108.800 0.175 0.000 2.640 114 G HA2 0.338 4.298 3.960 0.001 0.000 0.686 114 G HA3 0.338 4.298 3.960 0.001 0.000 0.686 114 G C -0.475 174.438 174.900 0.022 0.000 1.229 114 G CA -0.471 44.607 45.100 -0.037 0.000 0.796 114 G HN 1.064 nan 8.290 nan 0.000 0.654 115 T N -0.678 113.906 114.554 0.051 0.000 2.908 115 T HA 0.813 5.164 4.350 0.001 0.000 0.290 115 T C -0.005 174.724 174.700 0.049 0.000 1.034 115 T CA -0.412 61.712 62.100 0.039 0.000 1.010 115 T CB 2.128 71.026 68.868 0.049 0.000 1.068 115 T HN 0.910 nan 8.240 nan 0.000 0.481 116 T N 1.551 116.115 114.554 0.017 0.000 2.829 116 T HA 0.576 4.927 4.350 0.001 0.000 0.282 116 T C -0.325 174.405 174.700 0.049 0.000 0.990 116 T CA -0.642 61.482 62.100 0.039 0.000 1.028 116 T CB 1.258 70.120 68.868 -0.011 0.000 0.951 116 T HN 0.517 nan 8.240 nan 0.000 0.460 117 V N 3.640 123.627 119.914 0.123 0.000 2.417 117 V HA 0.475 4.595 4.120 0.001 0.000 0.291 117 V C 0.013 176.163 176.094 0.094 0.000 1.024 117 V CA -0.641 61.706 62.300 0.078 0.000 0.861 117 V CB 1.844 33.707 31.823 0.067 0.000 0.985 117 V HN 1.046 nan 8.190 nan 0.000 0.436 118 T N 4.487 119.073 114.554 0.054 0.000 2.786 118 T HA 0.489 4.839 4.350 0.001 0.000 0.283 118 T C -0.359 174.402 174.700 0.102 0.000 0.992 118 T CA -0.423 61.722 62.100 0.074 0.000 0.954 118 T CB 1.468 70.344 68.868 0.012 0.000 0.934 118 T HN 0.297 nan 8.240 nan 0.000 0.440 119 V N 3.250 123.235 119.914 0.118 0.000 2.364 119 V HA 0.725 4.845 4.120 0.001 0.000 0.272 119 V C 0.211 176.389 176.094 0.141 0.000 1.036 119 V CA -0.311 62.054 62.300 0.108 0.000 0.880 119 V CB 0.975 32.848 31.823 0.083 0.000 0.991 119 V HN 0.948 nan 8.190 nan 0.000 0.460 120 S N 2.673 118.465 115.700 0.153 0.000 2.548 120 S HA 0.292 4.762 4.470 0.001 0.000 0.278 120 S C 0.790 175.448 174.600 0.096 0.000 1.150 120 S CA -0.302 57.995 58.200 0.162 0.000 0.907 120 S CB 2.149 65.564 63.200 0.359 0.000 1.108 120 S HN 0.628 nan 8.310 nan 0.000 0.459 121 S N 2.328 118.042 115.700 0.024 0.000 2.399 121 S HA 0.090 4.561 4.470 0.001 0.000 0.231 121 S C 1.275 175.851 174.600 -0.041 0.000 1.022 121 S CA 0.973 59.169 58.200 -0.008 0.000 0.983 121 S CB -0.479 62.703 63.200 -0.030 0.000 0.803 121 S HN 1.043 nan 8.310 nan 0.000 0.480 122 A N 1.450 124.191 122.820 -0.132 0.000 2.567 122 A HA 0.209 4.529 4.320 0.001 0.000 0.236 122 A C 0.266 177.766 177.584 -0.140 0.000 1.088 122 A CA 0.371 52.221 52.037 -0.310 0.000 0.776 122 A CB 0.063 18.536 19.000 -0.879 0.000 1.033 122 A HN 0.233 nan 8.150 nan 0.000 0.513 123 K N 0.843 121.163 120.400 -0.134 0.000 2.213 123 K HA 0.444 4.765 4.320 0.001 0.000 0.270 123 K C 0.256 176.978 176.600 0.204 0.000 1.002 123 K CA -0.006 56.307 56.287 0.044 0.000 0.868 123 K CB 1.230 33.736 32.500 0.009 0.000 1.093 123 K HN 0.725 nan 8.250 nan 0.000 0.454 124 T N 1.707 116.425 114.554 0.273 0.000 2.716 124 T HA 0.142 4.492 4.350 0.001 0.000 0.335 124 T C -0.265 174.587 174.700 0.254 0.000 1.081 124 T CA 0.229 62.525 62.100 0.327 0.000 1.073 124 T CB 0.215 69.218 68.868 0.224 0.000 0.993 124 T HN 0.602 nan 8.240 nan 0.000 0.547 125 T N 2.877 117.589 114.554 0.263 0.000 3.802 125 T HA 0.339 4.690 4.350 0.001 0.000 0.397 125 T C -2.927 171.826 174.700 0.087 0.000 1.404 125 T CA -0.891 61.307 62.100 0.165 0.000 1.151 125 T CB 1.711 70.671 68.868 0.154 0.000 1.329 125 T HN 0.255 nan 8.240 nan 0.000 0.474 126 P HA 0.320 nan 4.420 nan 0.000 0.272 126 P C -2.558 174.687 177.300 -0.092 0.000 1.230 126 P CA -1.390 61.693 63.100 -0.029 0.000 0.788 126 P CB -0.232 31.488 31.700 0.033 0.000 0.949 127 P HA 0.135 nan 4.420 nan 0.000 0.281 127 P C -0.701 176.534 177.300 -0.108 0.000 1.249 127 P CA -0.140 62.913 63.100 -0.080 0.000 0.810 127 P CB 0.793 32.380 31.700 -0.188 0.000 1.008 128 S N 0.593 116.207 115.700 -0.143 0.000 2.480 128 S HA 0.367 4.838 4.470 0.001 0.000 0.286 128 S C -0.176 174.075 174.600 -0.581 0.000 1.180 128 S CA -0.544 57.462 58.200 -0.323 0.000 1.075 128 S CB 0.518 63.543 63.200 -0.291 0.000 0.996 128 S HN 0.194 nan 8.310 nan 0.000 0.487 129 V N 5.230 124.804 119.914 -0.567 0.000 2.350 129 V HA 0.401 4.522 4.120 0.001 0.000 0.285 129 V C -1.438 174.431 176.094 -0.377 0.000 1.014 129 V CA -0.642 61.401 62.300 -0.427 0.000 0.831 129 V CB 0.517 32.212 31.823 -0.213 0.000 1.000 129 V HN 0.761 nan 8.190 nan 0.000 0.433 130 Y N 6.413 126.731 120.300 0.030 0.000 2.335 130 Y HA 0.535 5.085 4.550 0.001 0.000 0.338 130 Y C -2.157 173.776 175.900 0.056 0.000 0.977 130 Y CA -3.555 54.570 58.100 0.041 0.000 1.114 130 Y CB 1.682 40.168 38.460 0.044 0.000 1.182 130 Y HN 0.410 nan 8.280 nan 0.000 0.463 131 P HA 0.199 nan 4.420 nan 0.000 0.280 131 P C -0.842 176.558 177.300 0.167 0.000 1.244 131 P CA -0.074 63.137 63.100 0.185 0.000 0.784 131 P CB 1.340 33.143 31.700 0.172 0.000 0.913 132 L N 2.717 124.032 121.223 0.153 0.000 2.283 132 L HA 0.573 4.913 4.340 0.001 0.000 0.281 132 L C 0.628 177.526 176.870 0.048 0.000 1.033 132 L CA -0.665 54.235 54.840 0.100 0.000 0.848 132 L CB 1.065 43.182 42.059 0.096 0.000 1.226 132 L HN 0.365 nan 8.230 nan 0.000 0.429 133 A N 5.003 127.859 122.820 0.061 0.000 2.320 133 A HA 0.899 5.220 4.320 0.001 0.000 0.334 133 A C -2.447 175.167 177.584 0.049 0.000 1.147 133 A CA -1.488 50.577 52.037 0.047 0.000 0.820 133 A CB 0.674 19.794 19.000 0.200 0.000 1.218 133 A HN 0.430 nan 8.150 nan 0.000 0.482 134 P HA 0.337 nan 4.420 nan 0.000 0.271 134 P C 0.438 177.798 177.300 0.100 0.000 1.216 134 P CA 0.137 63.270 63.100 0.055 0.000 0.776 134 P CB 0.695 32.433 31.700 0.062 0.000 0.881 135 G N 1.059 109.899 108.800 0.066 0.000 2.594 135 G HA2 0.055 4.016 3.960 0.001 0.000 0.243 135 G HA3 0.055 4.016 3.960 0.001 0.000 0.243 135 G C 1.079 176.020 174.900 0.067 0.000 1.229 135 G CA -0.359 44.778 45.100 0.061 0.000 0.843 135 G HN 0.416 nan 8.290 nan 0.000 0.578 136 S N 0.986 116.720 115.700 0.057 0.000 2.428 136 S HA -0.217 4.254 4.470 0.001 0.000 0.240 136 S C 2.282 176.909 174.600 0.045 0.000 1.036 136 S CA 1.550 59.781 58.200 0.051 0.000 1.009 136 S CB -0.146 63.075 63.200 0.035 0.000 0.803 136 S HN 0.903 nan 8.310 nan 0.000 0.486 137 A N 0.466 123.310 122.820 0.039 0.000 2.370 137 A HA 0.645 4.965 4.320 0.001 0.000 0.238 137 A C 0.752 178.357 177.584 0.036 0.000 1.289 137 A CA 0.049 52.105 52.037 0.032 0.000 0.885 137 A CB -0.380 18.634 19.000 0.023 0.000 0.961 137 A HN 0.405 nan 8.150 nan 0.000 0.499 138 A N 0.608 123.458 122.820 0.050 0.000 2.515 138 A HA 0.468 4.789 4.320 0.001 0.000 0.263 138 A C 0.889 178.502 177.584 0.050 0.000 1.096 138 A CA 0.428 52.497 52.037 0.054 0.000 0.769 138 A CB -0.309 18.740 19.000 0.082 0.000 1.040 138 A HN 1.285 nan 8.150 nan 0.000 0.505 139 A N 3.849 126.691 122.820 0.036 0.000 3.037 139 A HA 0.513 4.834 4.320 0.001 0.000 0.272 139 A C 1.049 178.653 177.584 0.035 0.000 1.723 139 A CA 0.261 52.316 52.037 0.031 0.000 1.413 139 A CB -1.175 17.838 19.000 0.021 0.000 1.112 139 A HN 2.026 nan 8.150 nan 0.000 0.606 140 A N 1.292 124.141 122.820 0.048 0.000 2.558 140 A HA 0.398 4.719 4.320 0.001 0.000 0.262 140 A C 1.130 178.736 177.584 0.037 0.000 1.049 140 A CA 0.766 52.837 52.037 0.056 0.000 0.804 140 A CB -0.520 18.526 19.000 0.077 0.000 0.957 140 A HN 1.526 nan 8.150 nan 0.000 0.520 141 A N 2.913 125.751 122.820 0.030 0.000 3.623 141 A HA 0.573 4.893 4.320 0.001 0.000 0.157 141 A C 1.878 179.474 177.584 0.021 0.000 1.850 141 A CA 0.666 52.716 52.037 0.020 0.000 1.186 141 A CB -0.663 18.346 19.000 0.014 0.000 1.824 141 A HN 0.822 nan 8.150 nan 0.000 0.710 142 S N -0.509 115.199 115.700 0.014 0.000 2.345 142 S HA 0.054 4.524 4.470 0.001 0.000 0.220 142 S C 0.791 175.399 174.600 0.013 0.000 1.031 142 S CA 1.000 59.207 58.200 0.012 0.000 0.996 142 S CB -0.261 62.943 63.200 0.006 0.000 0.882 142 S HN 0.494 nan 8.310 nan 0.000 0.445 143 M N 1.004 120.608 119.600 0.006 0.000 2.578 143 M HA 0.554 5.035 4.480 0.001 0.000 0.321 143 M C -0.577 175.719 176.300 -0.006 0.000 1.182 143 M CA -0.474 54.823 55.300 -0.005 0.000 0.965 143 M CB 1.697 34.284 32.600 -0.021 0.000 1.694 143 M HN 0.030 nan 8.290 nan 0.000 0.461 144 V N 1.070 120.969 119.914 -0.024 0.000 2.769 144 V HA 0.615 4.736 4.120 0.001 0.000 0.312 144 V C -0.714 175.289 176.094 -0.151 0.000 1.061 144 V CA -0.163 62.106 62.300 -0.051 0.000 0.931 144 V CB 2.371 34.201 31.823 0.011 0.000 1.010 144 V HN 0.950 nan 8.190 nan 0.000 0.433 145 T N 7.560 122.015 114.554 -0.164 0.000 2.779 145 T HA 0.669 5.020 4.350 0.001 0.000 0.280 145 T C -0.498 174.033 174.700 -0.282 0.000 0.987 145 T CA -0.137 61.844 62.100 -0.198 0.000 0.966 145 T CB 0.719 69.527 68.868 -0.099 0.000 0.933 145 T HN 0.528 nan 8.240 nan 0.000 0.442 146 L N 1.816 122.815 121.223 -0.374 0.000 2.230 146 L HA 1.019 5.359 4.340 0.001 0.000 0.255 146 L C 0.541 177.277 176.870 -0.224 0.000 1.039 146 L CA -1.132 53.480 54.840 -0.380 0.000 0.846 146 L CB 2.147 43.839 42.059 -0.611 0.000 1.419 146 L HN 0.800 nan 8.230 nan 0.000 0.435 147 G N -0.824 107.983 108.800 0.011 0.000 2.441 147 G HA2 0.524 4.484 3.960 0.001 0.000 0.294 147 G HA3 0.524 4.484 3.960 0.001 0.000 0.294 147 G C -1.799 173.377 174.900 0.461 0.000 1.393 147 G CA -0.444 44.861 45.100 0.342 0.000 0.796 147 G HN 0.871 nan 8.290 nan 0.000 0.494 148 c N -0.998 117.853 118.600 0.418 0.000 2.802 148 c HA 0.843 5.414 4.570 0.001 0.000 0.307 148 c C -0.447 173.739 174.090 0.160 0.000 1.222 148 c CA -1.189 55.263 56.329 0.204 0.000 1.580 148 c CB 0.792 43.332 42.510 0.051 0.000 2.119 148 c HN 0.847 nan 8.230 nan 0.000 0.479 149 L N 2.879 124.195 121.223 0.155 0.000 2.260 149 L HA 0.608 4.948 4.340 0.001 0.000 0.289 149 L C -0.247 176.662 176.870 0.065 0.000 1.057 149 L CA -0.029 54.902 54.840 0.152 0.000 0.811 149 L CB 1.027 43.230 42.059 0.240 0.000 1.184 149 L HN 0.710 nan 8.230 nan 0.000 0.429 150 V N 5.788 125.743 119.914 0.068 0.000 2.318 150 V HA 0.445 4.566 4.120 0.001 0.000 0.271 150 V C 0.094 176.274 176.094 0.142 0.000 1.030 150 V CA -0.679 61.642 62.300 0.034 0.000 0.844 150 V CB 0.787 32.621 31.823 0.018 0.000 1.015 150 V HN 0.694 nan 8.190 nan 0.000 0.460 151 K N 3.143 123.580 120.400 0.062 0.000 2.324 151 K HA 0.624 4.945 4.320 0.001 0.000 0.253 151 K C 0.584 177.241 176.600 0.095 0.000 0.932 151 K CA -0.061 56.288 56.287 0.102 0.000 0.799 151 K CB 1.752 34.336 32.500 0.141 0.000 1.154 151 K HN 0.956 nan 8.250 nan 0.000 0.425 152 G N 3.831 112.665 108.800 0.056 0.000 2.351 152 G HA2 -0.264 3.696 3.960 0.001 0.000 0.297 152 G HA3 -0.264 3.696 3.960 0.001 0.000 0.297 152 G C -0.939 173.996 174.900 0.057 0.000 1.054 152 G CA 0.780 45.896 45.100 0.028 0.000 1.123 152 G HN 0.618 nan 8.290 nan 0.000 0.512 153 Y N -1.219 119.094 120.300 0.021 0.000 2.345 153 Y HA 0.759 5.310 4.550 0.001 0.000 0.331 153 Y C -0.272 175.731 175.900 0.172 0.000 0.959 153 Y CA -3.013 55.032 58.100 -0.091 0.000 1.204 153 Y CB 0.883 39.065 38.460 -0.462 0.000 1.135 153 Y HN 0.204 nan 8.280 nan 0.000 0.477 154 F N 7.428 127.435 119.950 0.094 0.000 2.397 154 F HA 0.756 5.283 4.527 0.001 0.000 0.331 154 F C -2.375 173.613 175.800 0.312 0.000 1.090 154 F CA -2.641 55.495 58.000 0.227 0.000 1.065 154 F CB 1.750 40.807 39.000 0.095 0.000 1.184 154 F HN 0.377 nan 8.300 nan 0.000 0.499 155 P HA 0.190 nan 4.420 nan 0.000 0.328 155 P C -0.680 176.646 177.300 0.044 0.000 1.305 155 P CA -0.246 62.450 63.100 -0.673 0.000 0.745 155 P CB 0.777 32.098 31.700 -0.632 0.000 1.462 156 E N -0.177 119.899 120.200 -0.206 0.000 3.196 156 E HA 0.240 4.590 4.350 0.001 0.000 0.268 156 E C -1.834 174.764 176.600 -0.003 0.000 1.430 156 E CA -1.155 55.196 56.400 -0.082 0.000 1.176 156 E CB -0.968 28.527 29.700 -0.342 0.000 1.228 156 E HN 0.435 nan 8.360 nan 0.000 0.730 157 P HA 0.150 nan 4.420 nan 0.000 0.281 157 P C -0.562 176.689 177.300 -0.082 0.000 1.264 157 P CA -0.345 62.724 63.100 -0.050 0.000 0.824 157 P CB 1.156 32.814 31.700 -0.069 0.000 1.092 158 V N -2.442 117.380 119.914 -0.154 0.000 3.046 158 V HA 0.890 5.010 4.120 0.001 0.000 0.316 158 V C -0.292 175.712 176.094 -0.150 0.000 1.104 158 V CA -0.771 61.389 62.300 -0.234 0.000 1.006 158 V CB 1.377 32.899 31.823 -0.502 0.000 1.058 158 V HN 0.782 nan 8.190 nan 0.000 0.440 159 T N -0.184 114.284 114.554 -0.143 0.000 2.824 159 T HA 0.792 5.142 4.350 0.001 0.000 0.282 159 T C -0.851 173.767 174.700 -0.137 0.000 0.993 159 T CA -0.634 61.400 62.100 -0.111 0.000 0.967 159 T CB 1.394 70.210 68.868 -0.088 0.000 0.960 159 T HN 0.957 nan 8.240 nan 0.000 0.441 160 V N 3.855 123.691 119.914 -0.130 0.000 2.487 160 V HA 0.760 4.881 4.120 0.001 0.000 0.298 160 V C 0.558 176.534 176.094 -0.198 0.000 1.028 160 V CA -0.550 61.629 62.300 -0.201 0.000 0.860 160 V CB 1.537 33.243 31.823 -0.193 0.000 0.991 160 V HN 1.290 nan 8.190 nan 0.000 0.427 161 T N 0.564 114.955 114.554 -0.271 0.000 2.888 161 T HA 0.763 5.114 4.350 0.001 0.000 0.288 161 T C -1.382 173.101 174.700 -0.362 0.000 1.063 161 T CA -0.723 61.269 62.100 -0.180 0.000 1.010 161 T CB 1.971 70.796 68.868 -0.072 0.000 1.214 161 T HN 0.428 nan 8.240 nan 0.000 0.533 162 W N 0.367 121.653 121.300 -0.023 0.000 2.702 162 W HA 0.540 5.200 4.660 0.000 0.000 0.331 162 W C -0.127 176.386 176.519 -0.009 0.000 1.049 162 W CA -0.583 56.752 57.345 -0.017 0.000 1.230 162 W CB 0.927 30.372 29.460 -0.025 0.000 1.408 162 W HN 0.782 nan 8.180 nan 0.000 0.492 163 N N 1.775 120.611 118.700 0.227 0.000 2.707 163 N HA -0.257 4.484 4.740 0.001 0.000 0.253 163 N C 0.370 175.928 175.510 0.080 0.000 0.998 163 N CA 1.713 54.844 53.050 0.135 0.000 0.751 163 N CB -1.590 36.980 38.487 0.138 0.000 0.920 163 N HN 0.591 nan 8.380 nan 0.000 0.539 164 S N -3.774 111.953 115.700 0.044 0.000 3.270 164 S HA -0.210 4.260 4.470 0.001 0.000 0.293 164 S C 1.443 176.057 174.600 0.023 0.000 1.278 164 S CA 1.978 60.188 58.200 0.016 0.000 1.038 164 S CB -1.472 61.738 63.200 0.016 0.000 1.218 164 S HN 1.630 nan 8.310 nan 0.000 0.659 165 G N -0.162 108.667 108.800 0.049 0.000 2.307 165 G HA2 -0.278 3.683 3.960 0.001 0.000 0.210 165 G HA3 -0.278 3.683 3.960 0.001 0.000 0.210 165 G C 0.965 175.895 174.900 0.050 0.000 1.005 165 G CA 0.831 45.958 45.100 0.046 0.000 0.634 165 G HN 1.620 nan 8.290 nan 0.000 0.496 166 S N -0.408 115.322 115.700 0.050 0.000 2.440 166 S HA 0.137 4.608 4.470 0.001 0.000 0.238 166 S C 1.235 175.862 174.600 0.044 0.000 1.010 166 S CA 1.488 59.713 58.200 0.041 0.000 0.972 166 S CB 0.021 63.246 63.200 0.042 0.000 0.774 166 S HN 1.005 nan 8.310 nan 0.000 0.501 167 L N 1.611 122.877 121.223 0.072 0.000 2.407 167 L HA 0.700 5.041 4.340 0.001 0.000 0.261 167 L C 0.848 177.748 176.870 0.051 0.000 1.108 167 L CA -0.653 54.222 54.840 0.058 0.000 0.995 167 L CB -0.236 41.879 42.059 0.094 0.000 1.349 167 L HN 0.251 nan 8.230 nan 0.000 0.423 168 A N 3.160 125.989 122.820 0.014 0.000 1.924 168 A HA 0.549 4.870 4.320 0.001 0.000 0.211 168 A C 1.222 178.781 177.584 -0.042 0.000 1.198 168 A CA 0.614 52.653 52.037 0.003 0.000 0.657 168 A CB -0.230 18.768 19.000 -0.002 0.000 0.852 168 A HN 0.608 nan 8.150 nan 0.000 0.454 169 A N -1.075 121.710 122.820 -0.058 0.000 2.371 169 A HA 0.478 4.798 4.320 0.001 0.000 0.257 169 A C 1.321 178.823 177.584 -0.136 0.000 1.089 169 A CA 0.393 52.377 52.037 -0.088 0.000 0.794 169 A CB -0.523 18.436 19.000 -0.068 0.000 1.029 169 A HN 2.068 nan 8.150 nan 0.000 0.488 170 G N 0.254 108.943 108.800 -0.186 0.000 2.149 170 G HA2 -0.058 3.902 3.960 0.001 0.000 0.235 170 G HA3 -0.058 3.902 3.960 0.001 0.000 0.235 170 G C -0.105 174.600 174.900 -0.326 0.000 1.018 170 G CA 0.078 45.037 45.100 -0.235 0.000 0.728 170 G HN 1.374 nan 8.290 nan 0.000 0.508 171 V N 0.165 119.867 119.914 -0.353 0.000 2.513 171 V HA 0.741 4.862 4.120 0.001 0.000 0.299 171 V C 0.016 175.839 176.094 -0.452 0.000 1.035 171 V CA -0.772 61.358 62.300 -0.283 0.000 0.889 171 V CB 1.824 33.612 31.823 -0.060 0.000 0.988 171 V HN 0.429 nan 8.190 nan 0.000 0.440 172 H N 0.934 119.967 119.070 -0.062 0.000 2.679 172 H HA 0.641 5.198 4.556 0.001 0.000 0.360 172 H C -0.625 174.574 175.328 -0.214 0.000 1.105 172 H CA -0.448 55.462 56.048 -0.230 0.000 1.196 172 H CB 2.070 31.586 29.762 -0.410 0.000 1.636 172 H HN 0.626 nan 8.280 nan 0.000 0.531 173 T N 3.644 118.109 114.554 -0.148 0.000 2.812 173 T HA 0.352 4.703 4.350 0.001 0.000 0.282 173 T C -0.677 173.905 174.700 -0.196 0.000 0.990 173 T CA -0.673 61.389 62.100 -0.064 0.000 0.960 173 T CB 0.453 69.337 68.868 0.028 0.000 0.948 173 T HN 0.218 nan 8.240 nan 0.000 0.438 174 F N 2.787 122.794 119.950 0.097 0.000 2.403 174 F HA 0.519 5.047 4.527 0.001 0.000 0.326 174 F C -1.871 173.966 175.800 0.061 0.000 1.081 174 F CA -2.490 55.551 58.000 0.068 0.000 1.041 174 F CB 0.385 39.420 39.000 0.057 0.000 1.234 174 F HN 0.299 nan 8.300 nan 0.000 0.503 175 P HA 0.255 nan 4.420 nan 0.000 0.275 175 P C -0.936 176.451 177.300 0.145 0.000 1.228 175 P CA -0.342 62.843 63.100 0.141 0.000 0.786 175 P CB 0.722 32.488 31.700 0.110 0.000 0.927 176 A N 2.264 125.150 122.820 0.109 0.000 2.346 176 A HA 0.520 4.841 4.320 0.001 0.000 0.252 176 A C -0.076 177.604 177.584 0.161 0.000 1.089 176 A CA -0.099 52.006 52.037 0.112 0.000 0.797 176 A CB 0.025 19.026 19.000 0.002 0.000 1.047 176 A HN 0.460 nan 8.150 nan 0.000 0.494 177 V N -0.899 119.138 119.914 0.206 0.000 2.760 177 V HA 0.635 4.755 4.120 0.001 0.000 0.309 177 V C -0.701 175.493 176.094 0.168 0.000 1.077 177 V CA -0.811 61.602 62.300 0.188 0.000 0.910 177 V CB 1.403 33.287 31.823 0.101 0.000 1.008 177 V HN 0.937 nan 8.190 nan 0.000 0.424 178 L N 3.400 124.674 121.223 0.086 0.000 2.315 178 L HA 0.493 4.833 4.340 0.001 0.000 0.278 178 L C 0.135 176.949 176.870 -0.094 0.000 1.088 178 L CA 0.512 55.273 54.840 -0.131 0.000 0.899 178 L CB 0.511 42.453 42.059 -0.195 0.000 1.277 178 L HN 0.925 nan 8.230 nan 0.000 0.431 179 Q N 5.077 124.822 119.800 -0.092 0.000 2.509 179 Q HA 0.527 4.868 4.340 0.001 0.000 0.236 179 Q C -0.035 175.908 176.000 -0.096 0.000 1.073 179 Q CA 0.127 55.889 55.803 -0.068 0.000 0.867 179 Q CB 0.908 29.625 28.738 -0.035 0.000 1.181 179 Q HN 0.878 nan 8.270 nan 0.000 0.526 180 A N 2.845 125.601 122.820 -0.107 0.000 3.134 180 A HA -0.047 4.273 4.320 0.001 0.000 0.275 180 A C 0.735 178.218 177.584 -0.169 0.000 1.378 180 A CA 0.597 52.565 52.037 -0.116 0.000 0.741 180 A CB -2.054 16.895 19.000 -0.084 0.000 1.042 180 A HN 1.713 nan 8.150 nan 0.000 0.471 181 A N -1.969 120.717 122.820 -0.223 0.000 2.774 181 A HA -0.099 4.222 4.320 0.001 0.000 0.290 181 A C 0.336 177.679 177.584 -0.401 0.000 1.484 181 A CA 2.019 53.839 52.037 -0.363 0.000 0.863 181 A CB -1.895 16.892 19.000 -0.355 0.000 0.989 181 A HN 1.912 nan 8.150 nan 0.000 0.554 182 L N -2.717 118.330 121.223 -0.293 0.000 2.434 182 L HA 0.684 5.025 4.340 0.001 0.000 0.260 182 L C 0.036 176.766 176.870 -0.234 0.000 0.983 182 L CA -0.948 53.773 54.840 -0.197 0.000 0.820 182 L CB 1.844 43.835 42.059 -0.114 0.000 1.361 182 L HN 0.344 nan 8.230 nan 0.000 0.410 183 Y N -0.129 120.122 120.300 -0.081 0.000 2.782 183 Y HA 0.727 5.278 4.550 0.001 0.000 0.329 183 Y C 0.103 175.835 175.900 -0.280 0.000 1.192 183 Y CA -0.476 57.482 58.100 -0.237 0.000 1.216 183 Y CB 2.300 40.431 38.460 -0.547 0.000 1.447 183 Y HN 0.475 nan 8.280 nan 0.000 0.616 184 T N 1.317 115.814 114.554 -0.095 0.000 3.258 184 T HA 0.360 4.710 4.350 0.001 0.000 0.419 184 T C -2.136 172.644 174.700 0.133 0.000 1.631 184 T CA -0.903 61.215 62.100 0.030 0.000 1.040 184 T CB 0.263 69.168 68.868 0.062 0.000 1.655 184 T HN 0.611 nan 8.240 nan 0.000 0.465 185 L N 0.228 121.577 121.223 0.209 0.000 2.630 185 L HA 1.074 5.415 4.340 0.001 0.000 0.258 185 L C -0.652 176.330 176.870 0.187 0.000 1.072 185 L CA -0.863 54.096 54.840 0.198 0.000 0.885 185 L CB 1.557 43.750 42.059 0.223 0.000 1.502 185 L HN 0.698 nan 8.230 nan 0.000 0.406 186 S N -0.948 114.890 115.700 0.231 0.000 2.595 186 S HA 0.877 5.348 4.470 0.001 0.000 0.281 186 S C -0.797 174.044 174.600 0.401 0.000 1.117 186 S CA -0.577 57.773 58.200 0.250 0.000 0.873 186 S CB 1.491 64.786 63.200 0.158 0.000 1.108 186 S HN 0.981 nan 8.310 nan 0.000 0.477 187 S N 1.082 117.007 115.700 0.374 0.000 2.532 187 S HA 0.741 5.212 4.470 0.001 0.000 0.299 187 S C -0.635 174.283 174.600 0.530 0.000 1.105 187 S CA -0.507 57.963 58.200 0.451 0.000 1.018 187 S CB 1.019 64.447 63.200 0.380 0.000 1.021 187 S HN 1.146 nan 8.310 nan 0.000 0.483 188 S N 3.185 119.149 115.700 0.439 0.000 2.501 188 S HA 0.822 5.293 4.470 0.001 0.000 0.301 188 S C -0.888 173.680 174.600 -0.052 0.000 1.096 188 S CA -0.676 57.665 58.200 0.234 0.000 1.063 188 S CB 1.603 64.994 63.200 0.319 0.000 1.042 188 S HN 0.821 nan 8.310 nan 0.000 0.494 189 V N 2.831 122.510 119.914 -0.391 0.000 2.569 189 V HA 0.591 4.712 4.120 0.001 0.000 0.301 189 V C -0.803 175.011 176.094 -0.465 0.000 1.044 189 V CA -0.130 61.774 62.300 -0.660 0.000 0.874 189 V CB 2.055 32.952 31.823 -1.542 0.000 1.002 189 V HN 1.128 nan 8.190 nan 0.000 0.424 190 T N 6.550 120.917 114.554 -0.311 0.000 2.767 190 T HA 0.691 5.041 4.350 0.001 0.000 0.284 190 T C -0.460 174.120 174.700 -0.199 0.000 0.973 190 T CA -0.250 61.720 62.100 -0.218 0.000 0.996 190 T CB 1.283 70.078 68.868 -0.122 0.000 0.927 190 T HN 1.045 nan 8.240 nan 0.000 0.456 191 V N 1.795 121.607 119.914 -0.171 0.000 3.007 191 V HA 0.737 4.858 4.120 0.001 0.000 0.311 191 V C -3.080 172.989 176.094 -0.042 0.000 1.120 191 V CA -3.417 58.819 62.300 -0.108 0.000 0.980 191 V CB 1.660 33.416 31.823 -0.113 0.000 1.033 191 V HN 0.459 nan 8.190 nan 0.000 0.429 192 P HA 0.080 nan 4.420 nan 0.000 0.263 192 P C 0.943 178.274 177.300 0.052 0.000 1.175 192 P CA 0.577 63.687 63.100 0.015 0.000 0.761 192 P CB 0.754 32.464 31.700 0.018 0.000 0.794 193 S N 1.963 117.696 115.700 0.054 0.000 2.442 193 S HA -0.131 4.339 4.470 0.001 0.000 0.236 193 S C 1.838 176.493 174.600 0.091 0.000 1.007 193 S CA 1.677 59.931 58.200 0.089 0.000 0.965 193 S CB -0.616 62.624 63.200 0.066 0.000 0.773 193 S HN 0.639 nan 8.310 nan 0.000 0.504 194 S N -0.394 115.343 115.700 0.060 0.000 2.453 194 S HA 0.046 4.517 4.470 0.001 0.000 0.231 194 S C 1.870 176.505 174.600 0.058 0.000 1.005 194 S CA 1.229 59.456 58.200 0.046 0.000 0.949 194 S CB -0.415 62.802 63.200 0.028 0.000 0.774 194 S HN 0.370 nan 8.310 nan 0.000 0.510 195 S N -0.435 115.317 115.700 0.088 0.000 2.436 195 S HA 0.186 4.657 4.470 0.001 0.000 0.228 195 S C -0.093 174.615 174.600 0.180 0.000 1.014 195 S CA 0.043 58.306 58.200 0.104 0.000 0.950 195 S CB -0.127 63.125 63.200 0.087 0.000 0.784 195 S HN 0.778 nan 8.310 nan 0.000 0.504 196 W N 0.826 122.119 121.300 -0.012 0.000 2.936 196 W HA 0.498 5.158 4.660 0.001 0.000 0.338 196 W C -2.778 173.740 176.519 -0.003 0.000 1.121 196 W CA -1.933 55.408 57.345 -0.006 0.000 1.209 196 W CB 1.382 30.833 29.460 -0.015 0.000 1.420 196 W HN -0.136 nan 8.180 nan 0.000 0.516 197 P HA -0.041 nan 4.420 nan 0.000 0.253 197 P C 1.258 178.287 177.300 -0.450 0.000 1.260 197 P CA 1.051 63.443 63.100 -1.180 0.000 0.800 197 P CB 0.213 31.169 31.700 -1.240 0.000 1.162 198 S N -1.580 113.990 115.700 -0.217 0.000 2.383 198 S HA -0.151 4.320 4.470 0.001 0.000 0.229 198 S C 0.944 175.510 174.600 -0.057 0.000 1.030 198 S CA 0.934 59.069 58.200 -0.108 0.000 1.002 198 S CB -0.540 62.629 63.200 -0.052 0.000 0.829 198 S HN 0.246 nan 8.310 nan 0.000 0.467 199 E N 0.027 120.224 120.200 -0.005 0.000 2.243 199 E HA 0.451 4.802 4.350 0.001 0.000 0.260 199 E C -1.117 175.549 176.600 0.110 0.000 0.985 199 E CA -0.537 55.894 56.400 0.053 0.000 0.858 199 E CB 1.614 31.363 29.700 0.081 0.000 1.210 199 E HN -0.007 nan 8.360 nan 0.000 0.411 200 T N 1.086 115.714 114.554 0.124 0.000 2.771 200 T HA 0.310 4.661 4.350 0.001 0.000 0.291 200 T C -0.967 173.873 174.700 0.233 0.000 0.954 200 T CA -0.436 61.768 62.100 0.173 0.000 1.045 200 T CB 0.413 69.352 68.868 0.119 0.000 0.917 200 T HN 0.118 nan 8.240 nan 0.000 0.484 201 V N 5.500 125.615 119.914 0.334 0.000 2.334 201 V HA 0.427 4.548 4.120 0.001 0.000 0.281 201 V C 0.307 176.599 176.094 0.330 0.000 1.016 201 V CA -0.737 61.736 62.300 0.289 0.000 0.832 201 V CB 1.391 33.307 31.823 0.156 0.000 0.999 201 V HN 0.911 nan 8.190 nan 0.000 0.439 202 T N 3.746 118.490 114.554 0.317 0.000 2.829 202 T HA 0.402 4.753 4.350 0.001 0.000 0.280 202 T C -0.078 174.718 174.700 0.160 0.000 0.999 202 T CA -0.424 61.811 62.100 0.224 0.000 0.983 202 T CB 1.305 70.243 68.868 0.116 0.000 0.968 202 T HN 0.932 nan 8.240 nan 0.000 0.446 203 c N 2.951 121.457 118.600 -0.156 0.000 2.330 203 c HA 0.668 5.239 4.570 0.001 0.000 0.344 203 c C -0.048 173.791 174.090 -0.418 0.000 1.273 203 c CA -1.239 54.639 56.329 -0.752 0.000 1.879 203 c CB -1.242 40.372 42.510 -1.493 0.000 2.376 203 c HN 0.892 nan 8.230 nan 0.000 0.534 204 N N 2.559 121.022 118.700 -0.395 0.000 2.485 204 N HA 0.540 5.281 4.740 0.001 0.000 0.243 204 N C -0.891 174.467 175.510 -0.254 0.000 0.987 204 N CA -0.476 52.432 53.050 -0.237 0.000 0.940 204 N CB 1.587 39.981 38.487 -0.154 0.000 1.122 204 N HN 0.633 nan 8.380 nan 0.000 0.509 205 V N 1.201 120.986 119.914 -0.214 0.000 2.483 205 V HA 0.809 4.930 4.120 0.001 0.000 0.295 205 V C -0.076 175.931 176.094 -0.145 0.000 1.035 205 V CA -0.771 61.410 62.300 -0.199 0.000 0.896 205 V CB 1.292 32.992 31.823 -0.206 0.000 0.986 205 V HN 0.763 nan 8.190 nan 0.000 0.447 206 A N 3.044 125.782 122.820 -0.136 0.000 2.356 206 A HA 0.685 5.005 4.320 0.001 0.000 0.310 206 A C -0.743 176.788 177.584 -0.089 0.000 1.075 206 A CA -0.481 51.496 52.037 -0.099 0.000 0.746 206 A CB 1.015 19.959 19.000 -0.093 0.000 1.221 206 A HN 0.970 nan 8.150 nan 0.000 0.443 207 H N 5.570 124.535 119.070 -0.174 0.000 2.675 207 H HA 0.253 4.810 4.556 0.001 0.000 0.258 207 H C -2.106 173.154 175.328 -0.113 0.000 1.271 207 H CA -1.794 54.138 56.048 -0.194 0.000 1.462 207 H CB 1.543 31.163 29.762 -0.237 0.000 1.467 207 H HN 0.449 nan 8.280 nan 0.000 0.501 208 P HA -0.246 nan 4.420 nan 0.000 0.217 208 P C 1.471 178.585 177.300 -0.311 0.000 1.162 208 P CA 2.040 64.986 63.100 -0.257 0.000 0.901 208 P CB 0.092 31.671 31.700 -0.202 0.000 0.793 209 A N 0.460 122.979 122.820 -0.501 0.000 1.958 209 A HA -0.212 4.108 4.320 0.001 0.000 0.221 209 A C 2.230 179.710 177.584 -0.173 0.000 1.178 209 A CA 2.820 54.661 52.037 -0.327 0.000 0.642 209 A CB -1.448 17.359 19.000 -0.321 0.000 0.816 209 A HN 0.467 nan 8.150 nan 0.000 0.453 210 S N -2.280 113.319 115.700 -0.168 0.000 2.568 210 S HA 0.295 4.766 4.470 0.001 0.000 0.232 210 S C 0.535 175.144 174.600 0.015 0.000 0.975 210 S CA 0.744 58.972 58.200 0.045 0.000 0.949 210 S CB -0.322 63.018 63.200 0.232 0.000 0.829 210 S HN 0.769 nan 8.310 nan 0.000 0.479 211 S N 1.301 116.971 115.700 -0.052 0.000 3.486 211 S HA -0.144 4.327 4.470 0.001 0.000 0.371 211 S C 0.177 174.771 174.600 -0.009 0.000 1.001 211 S CA 1.044 59.221 58.200 -0.039 0.000 1.164 211 S CB -2.278 60.906 63.200 -0.026 0.000 0.911 211 S HN 0.763 nan 8.310 nan 0.000 0.472 212 T N 2.191 116.755 114.554 0.017 0.000 2.817 212 T HA 0.404 4.754 4.350 0.001 0.000 0.293 212 T C 0.238 174.931 174.700 -0.011 0.000 0.964 212 T CA -0.211 61.902 62.100 0.022 0.000 1.085 212 T CB 0.844 69.749 68.868 0.063 0.000 0.921 212 T HN 0.235 nan 8.240 nan 0.000 0.502 213 K N 2.299 122.685 120.400 -0.025 0.000 2.413 213 K HA 0.687 5.007 4.320 0.001 0.000 0.257 213 K C -1.298 175.274 176.600 -0.047 0.000 0.946 213 K CA -0.635 55.626 56.287 -0.043 0.000 0.823 213 K CB 2.200 34.677 32.500 -0.039 0.000 1.109 213 K HN 0.274 nan 8.250 nan 0.000 0.427 214 V N 2.804 122.676 119.914 -0.069 0.000 2.638 214 V HA 0.293 4.413 4.120 0.001 0.000 0.306 214 V C -1.262 174.780 176.094 -0.087 0.000 1.052 214 V CA -0.781 61.477 62.300 -0.071 0.000 0.885 214 V CB 2.086 33.860 31.823 -0.081 0.000 0.999 214 V HN 0.757 nan 8.190 nan 0.000 0.424 215 D N 4.126 124.489 120.400 -0.062 0.000 2.453 215 D HA 0.323 4.963 4.640 0.001 0.000 0.238 215 D C -0.620 175.659 176.300 -0.036 0.000 1.088 215 D CA -0.566 53.397 54.000 -0.061 0.000 0.854 215 D CB 2.146 42.925 40.800 -0.035 0.000 1.076 215 D HN 0.265 nan 8.370 nan 0.000 0.533 216 K N 2.185 122.555 120.400 -0.050 0.000 2.293 216 K HA 0.175 4.496 4.320 0.001 0.000 0.267 216 K C -0.442 176.191 176.600 0.054 0.000 1.010 216 K CA -0.725 55.563 56.287 0.002 0.000 0.875 216 K CB 1.001 33.497 32.500 -0.007 0.000 1.106 216 K HN 0.104 nan 8.250 nan 0.000 0.450 217 K N 6.146 126.601 120.400 0.091 0.000 2.258 217 K HA 0.216 4.537 4.320 0.001 0.000 0.284 217 K C -0.396 176.321 176.600 0.195 0.000 1.051 217 K CA -0.522 55.853 56.287 0.146 0.000 0.923 217 K CB 0.516 33.090 32.500 0.124 0.000 1.046 217 K HN 0.552 nan 8.250 nan 0.000 0.474 218 I N 6.585 127.317 120.570 0.271 0.000 2.322 218 I HA 0.085 4.256 4.170 0.001 0.000 0.292 218 I C 0.269 176.662 176.117 0.460 0.000 1.060 218 I CA -0.623 60.864 61.300 0.311 0.000 1.309 218 I CB 0.364 38.508 38.000 0.241 0.000 1.415 218 I HN 0.402 nan 8.210 nan 0.000 0.492 219 V N 5.492 125.620 119.914 0.357 0.000 2.667 219 V HA 0.681 4.801 4.120 0.001 0.000 0.308 219 V C -2.507 173.786 176.094 0.332 0.000 1.048 219 V CA -2.240 60.239 62.300 0.298 0.000 0.928 219 V CB 1.349 33.258 31.823 0.143 0.000 1.004 219 V HN 0.464 nan 8.190 nan 0.000 0.444 220 P HA 0.269 nan 4.420 nan 0.000 0.269 220 P C -0.686 176.694 177.300 0.134 0.000 1.217 220 P CA -0.201 63.000 63.100 0.169 0.000 0.783 220 P CB 0.286 31.894 31.700 -0.153 0.000 0.898 221 R N 1.297 121.879 120.500 0.137 0.000 2.298 221 R HA 0.529 4.870 4.340 0.001 0.000 0.310 221 R C 0.574 176.904 176.300 0.050 0.000 1.068 221 R CA -0.586 55.568 56.100 0.090 0.000 0.957 221 R CB 0.509 30.863 30.300 0.090 0.000 1.003 221 R HN 0.532 nan 8.270 nan 0.000 0.454 222 A N 0.000 122.843 122.820 0.038 0.000 2.254 222 A HA 0.000 4.321 4.320 0.001 0.000 0.244 222 A CA 0.000 52.050 52.037 0.021 0.000 0.836 222 A CB 0.000 19.012 19.000 0.019 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486