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 2isl_1_G DATA FIRST_RESID 9 DATA SEQUENCE LTAAGAFSSD ERAAVYRAIE TRRDVRDEFL PEPLSEELIA RLLGAAHQAP DATA SEQUENCE SVGFMQPWNF VLVRQDETRE KVWQAFQRAN DEAAEMFSGE RQAKYRSLKL DATA SEQUENCE EGIRKAPLSI CVTCDRTRGG AVVLGRTHNP QMDLYSTVCA VQNLWLAARA DATA SEQUENCE EGVGVGWVSI FHESEIKAIL GIPDHVEIVA WLCLGFVDRL YQEPELAAKG DATA SEQUENCE WRQRLPLEDL VFEEGWGVR 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.872 176.870 0.003 0.000 1.165 9 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 9 L CB 0.000 42.059 42.059 0.001 0.000 0.961 10 T N -1.052 113.506 114.554 0.007 0.000 2.640 10 T HA 0.399 4.749 4.350 0.001 0.000 0.229 10 T C -1.754 172.954 174.700 0.013 0.000 2.259 10 T CA 0.125 62.230 62.100 0.009 0.000 0.968 10 T CB -0.241 68.632 68.868 0.008 0.000 2.393 10 T HN 1.291 nan 8.240 nan 0.000 0.353 11 A N 0.701 123.529 122.820 0.014 0.000 2.548 11 A HA 0.619 4.940 4.320 0.001 0.000 0.247 11 A C 0.463 178.064 177.584 0.028 0.000 1.067 11 A CA 0.727 52.774 52.037 0.018 0.000 0.757 11 A CB -1.072 17.936 19.000 0.013 0.000 0.996 11 A HN 1.892 nan 8.150 nan 0.000 0.504 12 A N 2.352 125.193 122.820 0.036 0.000 2.512 12 A HA 0.778 5.099 4.320 0.001 0.000 0.294 12 A C -0.077 177.544 177.584 0.061 0.000 1.054 12 A CA 0.227 52.297 52.037 0.055 0.000 0.756 12 A CB 0.874 19.902 19.000 0.046 0.000 1.293 12 A HN 2.351 nan 8.150 nan 0.000 0.395 13 G N -0.196 108.660 108.800 0.093 0.000 2.634 13 G HA2 0.811 4.771 3.960 0.001 0.000 0.309 13 G HA3 0.811 4.771 3.960 0.001 0.000 0.309 13 G C -0.300 174.686 174.900 0.144 0.000 1.299 13 G CA 0.230 45.384 45.100 0.090 0.000 0.798 13 G HN 1.941 nan 8.290 nan 0.000 0.490 14 A N -0.565 122.330 122.820 0.124 0.000 2.371 14 A HA 0.648 4.969 4.320 0.001 0.000 0.257 14 A C -0.223 177.541 177.584 0.300 0.000 1.089 14 A CA -0.269 51.861 52.037 0.154 0.000 0.794 14 A CB -0.026 19.026 19.000 0.087 0.000 1.029 14 A HN 0.464 nan 8.150 nan 0.000 0.488 15 F N 1.052 121.018 119.950 0.027 0.000 2.480 15 F HA 0.243 4.771 4.527 0.001 0.000 0.319 15 F C 1.771 177.587 175.800 0.028 0.000 1.230 15 F CA -0.196 57.820 58.000 0.026 0.000 1.285 15 F CB 0.286 39.306 39.000 0.032 0.000 1.208 15 F HN 0.742 nan 8.300 nan 0.000 0.579 16 S N -0.326 115.479 115.700 0.175 0.000 2.626 16 S HA 0.085 4.556 4.470 0.001 0.000 0.257 16 S C 1.355 176.028 174.600 0.122 0.000 1.288 16 S CA 0.009 58.268 58.200 0.098 0.000 0.980 16 S CB 0.701 63.922 63.200 0.036 0.000 0.975 16 S HN 0.602 nan 8.310 nan 0.000 0.577 17 S N 0.368 116.115 115.700 0.078 0.000 2.343 17 S HA -0.141 4.330 4.470 0.001 0.000 0.219 17 S C 1.513 176.164 174.600 0.085 0.000 1.033 17 S CA 1.537 59.781 58.200 0.072 0.000 1.014 17 S CB -1.198 62.027 63.200 0.042 0.000 0.915 17 S HN 0.747 nan 8.310 nan 0.000 0.435 18 D N 1.037 121.476 120.400 0.066 0.000 2.133 18 D HA -0.129 4.512 4.640 0.001 0.000 0.195 18 D C 2.011 178.370 176.300 0.099 0.000 0.997 18 D CA 1.244 55.283 54.000 0.066 0.000 0.840 18 D CB -0.386 40.439 40.800 0.041 0.000 0.947 18 D HN 0.625 nan 8.370 nan 0.000 0.452 19 E N 0.476 120.748 120.200 0.120 0.000 2.017 19 E HA -0.158 4.193 4.350 0.001 0.000 0.193 19 E C 2.284 179.054 176.600 0.283 0.000 0.997 19 E CA 0.793 57.308 56.400 0.190 0.000 0.804 19 E CB -0.080 29.722 29.700 0.171 0.000 0.757 19 E HN 0.196 nan 8.360 nan 0.000 0.448 20 R N 0.660 121.343 120.500 0.304 0.000 2.139 20 R HA -0.153 4.188 4.340 0.001 0.000 0.243 20 R C 2.316 178.818 176.300 0.337 0.000 1.145 20 R CA 1.185 57.456 56.100 0.286 0.000 0.976 20 R CB -0.401 30.055 30.300 0.260 0.000 0.866 20 R HN 0.148 nan 8.270 nan 0.000 0.449 21 A N 1.292 124.247 122.820 0.225 0.000 1.883 21 A HA -0.157 4.163 4.320 0.001 0.000 0.217 21 A C 2.412 180.104 177.584 0.181 0.000 1.186 21 A CA 1.786 53.933 52.037 0.182 0.000 0.624 21 A CB -0.891 18.169 19.000 0.100 0.000 0.822 21 A HN 0.400 nan 8.150 nan 0.000 0.444 22 A N -0.581 122.323 122.820 0.141 0.000 1.883 22 A HA -0.042 4.278 4.320 0.001 0.000 0.217 22 A C 2.230 179.865 177.584 0.085 0.000 1.186 22 A CA 1.905 54.005 52.037 0.104 0.000 0.624 22 A CB -1.124 17.931 19.000 0.092 0.000 0.822 22 A HN 0.465 nan 8.150 nan 0.000 0.444 23 V N -1.469 118.493 119.914 0.080 0.000 2.324 23 V HA -0.327 3.794 4.120 0.001 0.000 0.250 23 V C 2.370 178.376 176.094 -0.147 0.000 1.060 23 V CA 2.243 64.512 62.300 -0.052 0.000 1.042 23 V CB -1.042 30.695 31.823 -0.143 0.000 0.650 23 V HN 0.681 nan 8.190 nan 0.000 0.450 24 Y N -0.133 120.169 120.300 0.004 0.000 2.243 24 Y HA -0.094 4.456 4.550 0.001 0.000 0.293 24 Y C 2.694 178.589 175.900 -0.008 0.000 1.124 24 Y CA 1.693 59.786 58.100 -0.011 0.000 1.159 24 Y CB -0.329 38.123 38.460 -0.012 0.000 1.008 24 Y HN 0.048 nan 8.280 nan 0.000 0.527 25 R N 0.585 121.176 120.500 0.152 0.000 2.159 25 R HA -0.200 4.141 4.340 0.001 0.000 0.237 25 R C 2.112 178.441 176.300 0.049 0.000 1.131 25 R CA 1.196 57.348 56.100 0.087 0.000 0.982 25 R CB -0.313 30.031 30.300 0.073 0.000 0.868 25 R HN 0.342 nan 8.270 nan 0.000 0.453 26 A N 0.853 123.690 122.820 0.029 0.000 1.854 26 A HA -0.058 4.262 4.320 0.001 0.000 0.214 26 A C 2.115 179.679 177.584 -0.033 0.000 1.192 26 A CA 1.109 53.147 52.037 0.001 0.000 0.611 26 A CB -0.357 18.638 19.000 -0.008 0.000 0.832 26 A HN 0.317 nan 8.150 nan 0.000 0.442 27 I N -0.542 119.991 120.570 -0.062 0.000 2.163 27 I HA -0.236 3.934 4.170 0.001 0.000 0.240 27 I C 2.429 178.512 176.117 -0.056 0.000 1.081 27 I CA 1.649 62.895 61.300 -0.090 0.000 1.353 27 I CB -0.418 37.501 38.000 -0.136 0.000 1.054 27 I HN 0.390 nan 8.210 nan 0.000 0.407 28 E N -0.126 120.077 120.200 0.004 0.000 2.268 28 E HA -0.179 4.171 4.350 0.001 0.000 0.195 28 E C 1.909 178.507 176.600 -0.003 0.000 0.995 28 E CA 1.699 58.108 56.400 0.014 0.000 0.836 28 E CB 0.060 29.796 29.700 0.060 0.000 0.763 28 E HN 0.596 nan 8.360 nan 0.000 0.491 29 T N -1.461 113.092 114.554 -0.002 0.000 2.990 29 T HA 0.054 4.405 4.350 0.001 0.000 0.249 29 T C 0.845 175.542 174.700 -0.004 0.000 1.039 29 T CA -0.519 61.584 62.100 0.005 0.000 1.036 29 T CB -0.066 68.817 68.868 0.024 0.000 0.994 29 T HN -0.000 nan 8.240 nan 0.000 0.489 30 R N 1.661 122.141 120.500 -0.034 0.000 2.640 30 R HA 0.428 4.769 4.340 0.001 0.000 0.270 30 R C -0.030 176.226 176.300 -0.074 0.000 1.024 30 R CA -0.217 55.858 56.100 -0.043 0.000 1.085 30 R CB 0.293 30.527 30.300 -0.109 0.000 0.963 30 R HN 0.101 nan 8.270 nan 0.000 0.426 31 R N 0.791 121.301 120.500 0.016 0.000 2.930 31 R HA 0.246 4.586 4.340 0.001 0.000 0.257 31 R C -1.046 175.378 176.300 0.206 0.000 1.107 31 R CA -0.975 55.152 56.100 0.045 0.000 0.999 31 R CB 1.322 31.679 30.300 0.095 0.000 1.209 31 R HN 0.808 nan 8.270 nan 0.000 0.486 32 D N 1.853 122.387 120.400 0.224 0.000 2.485 32 D HA 0.159 4.799 4.640 0.001 0.000 0.221 32 D C -0.443 175.978 176.300 0.202 0.000 1.112 32 D CA -0.325 53.929 54.000 0.422 0.000 0.911 32 D CB 0.708 41.760 40.800 0.420 0.000 1.019 32 D HN 0.084 nan 8.370 nan 0.000 0.516 33 V N 4.385 124.378 119.914 0.132 0.000 2.811 33 V HA 0.178 4.298 4.120 0.001 0.000 0.302 33 V C 1.294 177.220 176.094 -0.281 0.000 1.063 33 V CA 0.234 62.448 62.300 -0.143 0.000 1.088 33 V CB 1.365 32.986 31.823 -0.337 0.000 0.982 33 V HN 0.546 nan 8.190 nan 0.000 0.485 34 R N 1.434 121.728 120.500 -0.343 0.000 2.840 34 R HA 0.195 4.536 4.340 0.001 0.000 0.173 34 R C 0.571 176.817 176.300 -0.090 0.000 0.791 34 R CA 0.026 56.048 56.100 -0.129 0.000 1.069 34 R CB 0.094 30.414 30.300 0.033 0.000 1.537 34 R HN 0.694 nan 8.270 nan 0.000 0.609 35 D N -0.065 120.279 120.400 -0.093 0.000 2.571 35 D HA 0.124 4.765 4.640 0.001 0.000 0.239 35 D C -0.008 176.276 176.300 -0.027 0.000 1.267 35 D CA 0.203 54.216 54.000 0.021 0.000 0.823 35 D CB 0.592 41.437 40.800 0.075 0.000 1.056 35 D HN -0.021 nan 8.370 nan 0.000 0.494 36 E N -0.780 119.312 120.200 -0.179 0.000 2.498 36 E HA 0.210 4.560 4.350 0.001 0.000 0.203 36 E C -0.061 176.509 176.600 -0.050 0.000 1.013 36 E CA -0.246 56.088 56.400 -0.110 0.000 0.927 36 E CB 0.090 29.716 29.700 -0.124 0.000 1.012 36 E HN 0.182 nan 8.360 nan 0.000 0.482 37 F N 0.622 120.621 119.950 0.083 0.000 2.521 37 F HA 0.136 4.664 4.527 0.001 0.000 0.298 37 F C 0.733 176.583 175.800 0.084 0.000 1.289 37 F CA 0.123 58.175 58.000 0.086 0.000 1.315 37 F CB 0.225 39.273 39.000 0.079 0.000 1.257 37 F HN -0.161 nan 8.300 nan 0.000 0.541 38 L N 2.053 123.488 121.223 0.354 0.000 2.491 38 L HA 0.235 4.575 4.340 0.001 0.000 0.267 38 L C -1.889 175.082 176.870 0.169 0.000 0.971 38 L CA -1.570 53.398 54.840 0.214 0.000 0.857 38 L CB 2.206 44.388 42.059 0.204 0.000 1.226 38 L HN 0.322 nan 8.230 nan 0.000 0.408 39 P HA -0.132 nan 4.420 nan 0.000 0.238 39 P C 0.153 177.492 177.300 0.065 0.000 1.175 39 P CA 0.521 63.663 63.100 0.069 0.000 0.757 39 P CB 0.206 31.938 31.700 0.053 0.000 0.839 40 E N 1.166 121.424 120.200 0.096 0.000 2.425 40 E HA 0.161 4.512 4.350 0.001 0.000 0.258 40 E C -2.100 174.568 176.600 0.113 0.000 1.151 40 E CA -1.400 55.057 56.400 0.095 0.000 0.958 40 E CB -0.860 28.901 29.700 0.102 0.000 0.968 40 E HN 0.231 nan 8.360 nan 0.000 0.451 41 P HA 0.234 nan 4.420 nan 0.000 0.284 41 P C -1.182 176.203 177.300 0.142 0.000 1.258 41 P CA -0.620 62.529 63.100 0.081 0.000 0.824 41 P CB 0.641 32.370 31.700 0.048 0.000 1.038 42 L N 2.064 123.330 121.223 0.071 0.000 2.280 42 L HA 0.360 4.700 4.340 0.001 0.000 0.287 42 L C 0.032 176.916 176.870 0.023 0.000 1.023 42 L CA -0.261 54.608 54.840 0.049 0.000 0.819 42 L CB 0.673 42.674 42.059 -0.096 0.000 1.212 42 L HN 0.407 nan 8.230 nan 0.000 0.420 43 S N 3.039 118.776 115.700 0.062 0.000 2.563 43 S HA 0.023 4.494 4.470 0.001 0.000 0.294 43 S C 0.976 175.569 174.600 -0.011 0.000 1.279 43 S CA -0.275 57.943 58.200 0.030 0.000 1.069 43 S CB 0.497 63.727 63.200 0.050 0.000 0.828 43 S HN 0.675 nan 8.310 nan 0.000 0.497 44 E N 3.367 123.555 120.200 -0.019 0.000 2.209 44 E HA -0.190 4.161 4.350 0.001 0.000 0.196 44 E C 1.694 178.270 176.600 -0.041 0.000 0.993 44 E CA 1.681 58.058 56.400 -0.038 0.000 0.819 44 E CB -0.325 29.356 29.700 -0.032 0.000 0.745 44 E HN 0.935 nan 8.360 nan 0.000 0.477 45 E N 0.717 120.903 120.200 -0.023 0.000 2.153 45 E HA -0.107 4.244 4.350 0.001 0.000 0.194 45 E C 2.139 178.722 176.600 -0.029 0.000 0.988 45 E CA 0.496 56.885 56.400 -0.020 0.000 0.811 45 E CB -0.029 29.669 29.700 -0.003 0.000 0.746 45 E HN 0.158 nan 8.360 nan 0.000 0.466 46 L N 0.692 121.896 121.223 -0.032 0.000 2.068 46 L HA -0.047 4.294 4.340 0.001 0.000 0.204 46 L C 2.149 178.963 176.870 -0.093 0.000 1.076 46 L CA 1.072 55.882 54.840 -0.051 0.000 0.753 46 L CB -0.136 41.893 42.059 -0.050 0.000 0.910 46 L HN 0.181 nan 8.230 nan 0.000 0.439 47 I N 0.507 121.011 120.570 -0.110 0.000 2.502 47 I HA -0.284 3.886 4.170 0.001 0.000 0.258 47 I C 2.709 178.735 176.117 -0.151 0.000 1.172 47 I CA 0.985 62.196 61.300 -0.148 0.000 1.430 47 I CB -0.636 37.280 38.000 -0.141 0.000 1.086 47 I HN 0.271 nan 8.210 nan 0.000 0.440 48 A N 1.005 123.760 122.820 -0.109 0.000 1.933 48 A HA -0.159 4.161 4.320 0.001 0.000 0.218 48 A C 2.480 180.004 177.584 -0.100 0.000 1.175 48 A CA 1.354 53.332 52.037 -0.097 0.000 0.628 48 A CB -0.385 18.579 19.000 -0.061 0.000 0.814 48 A HN 0.350 nan 8.150 nan 0.000 0.444 49 R N -0.696 119.750 120.500 -0.090 0.000 2.066 49 R HA 0.141 4.482 4.340 0.001 0.000 0.224 49 R C 2.041 178.274 176.300 -0.112 0.000 1.122 49 R CA 1.037 57.091 56.100 -0.078 0.000 0.974 49 R CB -0.461 29.807 30.300 -0.052 0.000 0.871 49 R HN 0.469 nan 8.270 nan 0.000 0.435 50 L N 0.981 122.118 121.223 -0.144 0.000 2.127 50 L HA -0.205 4.136 4.340 0.001 0.000 0.211 50 L C 2.342 179.051 176.870 -0.268 0.000 1.089 50 L CA 1.225 55.956 54.840 -0.182 0.000 0.757 50 L CB -0.476 41.461 42.059 -0.203 0.000 0.899 50 L HN 0.236 nan 8.230 nan 0.000 0.434 51 L N -0.696 120.341 121.223 -0.310 0.000 2.072 51 L HA -0.059 4.281 4.340 0.001 0.000 0.205 51 L C 2.706 179.397 176.870 -0.299 0.000 1.079 51 L CA 1.214 55.775 54.840 -0.465 0.000 0.752 51 L CB -1.019 40.785 42.059 -0.424 0.000 0.906 51 L HN 0.278 nan 8.230 nan 0.000 0.436 52 G N -0.261 108.451 108.800 -0.148 0.000 2.421 52 G HA2 -0.253 3.707 3.960 0.001 0.000 0.216 52 G HA3 -0.253 3.707 3.960 0.001 0.000 0.216 52 G C 1.780 176.680 174.900 0.001 0.000 1.171 52 G CA 0.772 45.859 45.100 -0.022 0.000 0.775 52 G HN 0.440 nan 8.290 nan 0.000 0.543 53 A N 1.103 123.893 122.820 -0.051 0.000 1.986 53 A HA 0.145 4.465 4.320 0.001 0.000 0.220 53 A C 2.768 180.312 177.584 -0.066 0.000 1.171 53 A CA 2.453 54.466 52.037 -0.040 0.000 0.640 53 A CB -0.687 18.283 19.000 -0.050 0.000 0.811 53 A HN 0.801 nan 8.150 nan 0.000 0.451 54 A N -1.364 121.369 122.820 -0.144 0.000 1.872 54 A HA -0.115 4.205 4.320 0.001 0.000 0.214 54 A C 2.026 179.478 177.584 -0.220 0.000 1.187 54 A CA 1.868 53.771 52.037 -0.223 0.000 0.614 54 A CB -0.868 17.908 19.000 -0.373 0.000 0.826 54 A HN 0.665 nan 8.150 nan 0.000 0.442 55 H N -0.012 118.964 119.070 -0.156 0.000 2.457 55 H HA -0.035 4.522 4.556 0.001 0.000 0.297 55 H C 1.361 176.833 175.328 0.241 0.000 1.092 55 H CA 1.726 57.851 56.048 0.129 0.000 1.309 55 H CB -0.131 29.765 29.762 0.223 0.000 1.382 55 H HN 0.548 nan 8.280 nan 0.000 0.535 56 Q N 0.046 119.909 119.800 0.105 0.000 2.247 56 Q HA 0.320 4.660 4.340 0.001 0.000 0.234 56 Q C -0.369 175.678 176.000 0.079 0.000 0.899 56 Q CA -0.076 55.780 55.803 0.089 0.000 0.951 56 Q CB 0.515 29.299 28.738 0.077 0.000 1.057 56 Q HN 0.403 nan 8.270 nan 0.000 0.444 57 A N 1.779 124.639 122.820 0.067 0.000 2.282 57 A HA 0.612 4.932 4.320 0.001 0.000 0.319 57 A C -2.183 175.550 177.584 0.248 0.000 1.121 57 A CA -1.441 50.638 52.037 0.070 0.000 0.836 57 A CB 0.270 19.219 19.000 -0.086 0.000 1.146 57 A HN 0.075 nan 8.150 nan 0.000 0.494 58 P HA 0.307 nan 4.420 nan 0.000 0.271 58 P C -0.539 176.980 177.300 0.365 0.000 1.244 58 P CA 0.057 63.302 63.100 0.243 0.000 0.793 58 P CB 0.835 32.627 31.700 0.154 0.000 0.984 59 S N -1.481 114.399 115.700 0.299 0.000 2.570 59 S HA 0.145 4.616 4.470 0.001 0.000 0.286 59 S C -0.716 173.980 174.600 0.160 0.000 1.143 59 S CA -0.987 57.361 58.200 0.248 0.000 0.921 59 S CB 0.624 63.911 63.200 0.144 0.000 1.108 59 S HN 0.351 nan 8.310 nan 0.000 0.456 60 V N 3.879 123.860 119.914 0.110 0.000 2.539 60 V HA 0.420 4.540 4.120 0.001 0.000 0.300 60 V C 1.575 177.701 176.094 0.054 0.000 1.019 60 V CA 2.271 64.613 62.300 0.070 0.000 1.160 60 V CB -0.133 31.713 31.823 0.039 0.000 0.901 60 V HN 2.402 nan 8.190 nan 0.000 0.481 61 G N 6.230 115.072 108.800 0.070 0.000 2.179 61 G HA2 -0.318 3.643 3.960 0.001 0.000 0.257 61 G HA3 -0.318 3.643 3.960 0.001 0.000 0.257 61 G C 0.436 175.426 174.900 0.150 0.000 1.010 61 G CA 0.384 45.529 45.100 0.075 0.000 0.736 61 G HN 2.080 nan 8.290 nan 0.000 0.513 62 F N -1.197 118.730 119.950 -0.039 0.000 3.079 62 F HA -0.332 4.196 4.527 0.001 0.000 0.274 62 F C 1.721 177.451 175.800 -0.118 0.000 0.940 62 F CA 1.741 59.705 58.000 -0.060 0.000 0.932 62 F CB -1.354 37.623 39.000 -0.039 0.000 0.891 62 F HN 0.673 nan 8.300 nan 0.000 0.722 63 M N -0.926 118.572 119.600 -0.170 0.000 2.558 63 M HA 0.096 4.576 4.480 0.001 0.000 0.255 63 M C 0.883 176.872 176.300 -0.518 0.000 1.113 63 M CA 1.393 56.514 55.300 -0.299 0.000 1.097 63 M CB -0.272 32.220 32.600 -0.180 0.000 1.426 63 M HN 0.359 nan 8.290 nan 0.000 0.488 64 Q N 1.643 121.014 119.800 -0.714 0.000 2.417 64 Q HA -0.146 4.194 4.340 0.001 0.000 0.350 64 Q C -1.652 173.624 176.000 -1.207 0.000 1.364 64 Q CA 0.325 55.302 55.803 -1.376 0.000 1.024 64 Q CB -1.470 26.624 28.738 -1.074 0.000 1.235 64 Q HN 0.526 nan 8.270 nan 0.000 0.388 65 P HA -0.148 nan 4.420 nan 0.000 0.239 65 P C -0.142 176.967 177.300 -0.319 0.000 1.184 65 P CA 0.769 63.616 63.100 -0.422 0.000 0.760 65 P CB -0.123 31.452 31.700 -0.208 0.000 0.884 66 W N 1.099 122.305 121.300 -0.155 0.000 2.030 66 W HA 0.511 5.171 4.660 0.001 0.000 0.360 66 W C -0.227 176.050 176.519 -0.404 0.000 1.370 66 W CA -0.603 56.553 57.345 -0.316 0.000 1.433 66 W CB -0.620 28.585 29.460 -0.426 0.000 1.204 66 W HN -0.215 nan 8.180 nan 0.000 0.649 67 N N -0.927 117.580 118.700 -0.322 0.000 2.710 67 N HA 0.493 5.234 4.740 0.001 0.000 0.257 67 N C -2.241 172.880 175.510 -0.647 0.000 1.327 67 N CA -0.844 52.003 53.050 -0.338 0.000 0.861 67 N CB 1.733 40.112 38.487 -0.180 0.000 1.532 67 N HN 0.307 nan 8.380 nan 0.000 0.499 68 F N 1.265 121.207 119.950 -0.015 0.000 2.610 68 F HA 0.336 4.863 4.527 0.001 0.000 0.355 68 F C -0.454 175.275 175.800 -0.120 0.000 1.140 68 F CA -0.724 57.219 58.000 -0.095 0.000 1.037 68 F CB 1.331 40.264 39.000 -0.113 0.000 1.287 68 F HN 0.033 nan 8.300 nan 0.000 0.457 69 V N 4.989 124.890 119.914 -0.021 0.000 2.353 69 V HA 0.204 4.325 4.120 0.001 0.000 0.264 69 V C 0.311 176.330 176.094 -0.126 0.000 1.049 69 V CA -0.560 61.701 62.300 -0.066 0.000 0.896 69 V CB 0.771 32.542 31.823 -0.086 0.000 1.025 69 V HN 0.498 nan 8.190 nan 0.000 0.475 70 L N 5.812 126.978 121.223 -0.094 0.000 2.363 70 L HA 0.279 4.619 4.340 0.001 0.000 0.286 70 L C -0.042 176.760 176.870 -0.113 0.000 1.106 70 L CA -0.178 54.583 54.840 -0.131 0.000 0.859 70 L CB 0.796 42.795 42.059 -0.100 0.000 1.223 70 L HN 0.371 nan 8.230 nan 0.000 0.446 71 V N 5.520 125.340 119.914 -0.156 0.000 2.322 71 V HA 0.151 4.272 4.120 0.001 0.000 0.258 71 V C 1.216 177.302 176.094 -0.013 0.000 1.074 71 V CA 0.031 62.305 62.300 -0.043 0.000 0.909 71 V CB 0.830 32.682 31.823 0.048 0.000 1.090 71 V HN 0.727 nan 8.190 nan 0.000 0.486 72 R N 2.750 123.244 120.500 -0.011 0.000 2.397 72 R HA 0.230 4.571 4.340 0.001 0.000 0.241 72 R C 0.375 176.682 176.300 0.012 0.000 0.914 72 R CA -0.057 56.036 56.100 -0.012 0.000 1.071 72 R CB 0.498 30.781 30.300 -0.030 0.000 1.116 72 R HN 0.646 nan 8.270 nan 0.000 0.524 73 Q N 1.025 120.844 119.800 0.032 0.000 2.360 73 Q HA 0.033 4.373 4.340 0.001 0.000 0.254 73 Q C -0.053 175.976 176.000 0.047 0.000 0.975 73 Q CA -0.219 55.604 55.803 0.034 0.000 0.912 73 Q CB 1.786 30.543 28.738 0.031 0.000 1.212 73 Q HN 0.315 nan 8.270 nan 0.000 0.452 74 D N 1.697 122.116 120.400 0.031 0.000 2.133 74 D HA -0.326 4.315 4.640 0.001 0.000 0.192 74 D C 1.423 177.740 176.300 0.028 0.000 1.001 74 D CA 1.391 55.407 54.000 0.026 0.000 0.844 74 D CB 0.143 40.948 40.800 0.009 0.000 0.944 74 D HN 0.502 nan 8.370 nan 0.000 0.447 75 E N 0.290 120.505 120.200 0.025 0.000 2.106 75 E HA -0.137 4.214 4.350 0.001 0.000 0.192 75 E C 1.727 178.352 176.600 0.042 0.000 0.984 75 E CA 1.459 57.874 56.400 0.024 0.000 0.806 75 E CB -0.341 29.370 29.700 0.018 0.000 0.750 75 E HN 0.406 nan 8.360 nan 0.000 0.458 76 T N 1.153 115.740 114.554 0.054 0.000 3.072 76 T HA -0.061 4.290 4.350 0.001 0.000 0.266 76 T C 1.716 176.485 174.700 0.115 0.000 1.127 76 T CA 1.094 63.241 62.100 0.077 0.000 1.107 76 T CB -0.131 68.784 68.868 0.079 0.000 0.910 76 T HN 0.335 nan 8.240 nan 0.000 0.513 77 R N 0.991 121.557 120.500 0.111 0.000 2.237 77 R HA 0.234 4.574 4.340 0.001 0.000 0.195 77 R C 1.999 178.351 176.300 0.086 0.000 0.956 77 R CA 0.553 56.731 56.100 0.129 0.000 1.029 77 R CB -0.123 30.269 30.300 0.154 0.000 0.972 77 R HN 0.239 nan 8.270 nan 0.000 0.493 78 E N 2.339 122.588 120.200 0.081 0.000 2.047 78 E HA -0.175 4.176 4.350 0.001 0.000 0.191 78 E C 1.748 178.437 176.600 0.148 0.000 0.987 78 E CA 1.456 57.919 56.400 0.105 0.000 0.799 78 E CB -0.016 29.707 29.700 0.039 0.000 0.752 78 E HN 0.333 nan 8.360 nan 0.000 0.449 79 K N -0.438 120.014 120.400 0.087 0.000 2.519 79 K HA -0.039 4.281 4.320 0.001 0.000 0.196 79 K C 1.134 177.750 176.600 0.027 0.000 1.041 79 K CA 0.881 57.208 56.287 0.068 0.000 0.954 79 K CB 0.200 32.726 32.500 0.043 0.000 0.774 79 K HN 0.099 nan 8.250 nan 0.000 0.480 80 V N -0.686 119.222 119.914 -0.012 0.000 3.307 80 V HA -0.068 4.053 4.120 0.001 0.000 0.253 80 V C 1.453 177.495 176.094 -0.087 0.000 1.149 80 V CA 0.472 62.659 62.300 -0.189 0.000 1.112 80 V CB -0.218 31.289 31.823 -0.526 0.000 0.777 80 V HN 0.465 nan 8.190 nan 0.000 0.464 81 W N 1.170 122.414 121.300 -0.093 0.000 2.444 81 W HA -0.102 4.558 4.660 0.000 0.000 0.308 81 W C 2.322 178.891 176.519 0.085 0.000 1.183 81 W CA 1.279 58.642 57.345 0.029 0.000 1.340 81 W CB -0.032 29.444 29.460 0.028 0.000 1.138 81 W HN 0.148 nan 8.180 nan 0.000 0.510 82 Q N 0.006 120.052 119.800 0.410 0.000 2.443 82 Q HA -0.164 4.177 4.340 0.001 0.000 0.213 82 Q C 2.014 178.022 176.000 0.013 0.000 0.982 82 Q CA 1.193 57.145 55.803 0.249 0.000 0.894 82 Q CB -0.323 28.570 28.738 0.259 0.000 0.947 82 Q HN 0.417 nan 8.270 nan 0.000 0.480 83 A N -0.145 122.674 122.820 -0.002 0.000 1.997 83 A HA -0.036 4.284 4.320 0.001 0.000 0.212 83 A C 1.623 179.248 177.584 0.068 0.000 1.178 83 A CA 0.028 52.072 52.037 0.011 0.000 0.698 83 A CB -0.252 18.724 19.000 -0.041 0.000 0.842 83 A HN 0.410 nan 8.150 nan 0.000 0.458 84 F N 1.042 120.891 119.950 -0.169 0.000 2.084 84 F HA -0.128 4.399 4.527 0.001 0.000 0.296 84 F C 2.266 177.873 175.800 -0.323 0.000 1.111 84 F CA 2.014 59.887 58.000 -0.212 0.000 1.224 84 F CB -0.503 38.273 39.000 -0.375 0.000 0.991 84 F HN 0.205 nan 8.300 nan 0.000 0.471 85 Q N 0.920 120.169 119.800 -0.918 0.000 2.170 85 Q HA -0.195 4.145 4.340 0.001 0.000 0.203 85 Q C 2.323 178.053 176.000 -0.451 0.000 0.976 85 Q CA 1.763 57.026 55.803 -0.900 0.000 0.858 85 Q CB -0.501 27.700 28.738 -0.896 0.000 0.907 85 Q HN 0.620 nan 8.270 nan 0.000 0.433 86 R N -0.372 119.968 120.500 -0.267 0.000 2.237 86 R HA 0.052 4.393 4.340 0.001 0.000 0.219 86 R C 1.530 177.774 176.300 -0.092 0.000 1.080 86 R CA 1.231 57.260 56.100 -0.119 0.000 0.995 86 R CB -0.060 30.222 30.300 -0.030 0.000 0.875 86 R HN 0.079 nan 8.270 nan 0.000 0.462 87 A N 0.854 123.590 122.820 -0.140 0.000 2.192 87 A HA 0.024 4.345 4.320 0.001 0.000 0.208 87 A C 1.707 179.200 177.584 -0.152 0.000 1.220 87 A CA 0.280 52.227 52.037 -0.151 0.000 0.900 87 A CB -0.108 18.779 19.000 -0.187 0.000 0.937 87 A HN 0.402 nan 8.150 nan 0.000 0.487 88 N N 0.849 119.383 118.700 -0.277 0.000 2.188 88 N HA -0.179 4.562 4.740 0.001 0.000 0.184 88 N C 1.420 176.844 175.510 -0.143 0.000 1.018 88 N CA 1.878 54.741 53.050 -0.311 0.000 0.858 88 N CB -0.126 37.756 38.487 -1.009 0.000 0.989 88 N HN 0.366 nan 8.380 nan 0.000 0.426 89 D N 0.601 120.887 120.400 -0.190 0.000 2.081 89 D HA -0.162 4.479 4.640 0.001 0.000 0.194 89 D C 1.376 177.651 176.300 -0.041 0.000 0.986 89 D CA 1.337 55.276 54.000 -0.102 0.000 0.837 89 D CB -0.463 40.274 40.800 -0.105 0.000 0.985 89 D HN 0.336 nan 8.370 nan 0.000 0.448 90 E N -0.031 120.138 120.200 -0.052 0.000 2.279 90 E HA -0.283 4.067 4.350 0.001 0.000 0.205 90 E C 1.885 178.444 176.600 -0.069 0.000 1.028 90 E CA 1.134 57.508 56.400 -0.042 0.000 0.830 90 E CB -0.169 29.513 29.700 -0.029 0.000 0.736 90 E HN 0.378 nan 8.360 nan 0.000 0.478 91 A N 1.630 124.417 122.820 -0.054 0.000 1.831 91 A HA 0.150 4.471 4.320 0.001 0.000 0.213 91 A C 1.869 179.377 177.584 -0.127 0.000 1.223 91 A CA 0.844 52.811 52.037 -0.116 0.000 0.604 91 A CB -0.422 18.565 19.000 -0.021 0.000 0.878 91 A HN 0.227 nan 8.150 nan 0.000 0.450 92 A N -0.208 122.760 122.820 0.248 0.000 3.125 92 A HA 0.345 4.665 4.320 0.001 0.000 0.272 92 A C 0.717 178.374 177.584 0.121 0.000 1.976 92 A CA 1.050 53.314 52.037 0.379 0.000 1.502 92 A CB -0.643 18.575 19.000 0.363 0.000 0.959 92 A HN 0.550 nan 8.150 nan 0.000 0.608 93 E N 0.614 120.794 120.200 -0.033 0.000 2.195 93 E HA 0.019 4.369 4.350 0.001 0.000 0.153 93 E C 0.140 176.671 176.600 -0.115 0.000 0.856 93 E CA 0.130 56.512 56.400 -0.030 0.000 1.326 93 E CB -0.278 29.407 29.700 -0.025 0.000 1.891 93 E HN 0.699 nan 8.360 nan 0.000 0.660 94 M N 0.560 119.967 119.600 -0.321 0.000 2.405 94 M HA 0.290 4.771 4.480 0.001 0.000 0.292 94 M C -0.110 175.963 176.300 -0.378 0.000 1.111 94 M CA -0.007 55.072 55.300 -0.368 0.000 0.979 94 M CB 0.377 32.705 32.600 -0.453 0.000 1.426 94 M HN -0.110 nan 8.290 nan 0.000 0.509 95 F N -0.264 119.717 119.950 0.051 0.000 2.861 95 F HA 0.548 5.075 4.527 0.001 0.000 0.222 95 F C 0.718 176.537 175.800 0.032 0.000 1.320 95 F CA -1.432 56.596 58.000 0.047 0.000 0.960 95 F CB -0.128 38.932 39.000 0.100 0.000 2.058 95 F HN -0.255 nan 8.300 nan 0.000 0.528 96 S N -0.632 115.234 115.700 0.276 0.000 2.545 96 S HA 0.467 4.938 4.470 0.001 0.000 0.259 96 S C 0.054 174.714 174.600 0.101 0.000 1.092 96 S CA -0.090 58.192 58.200 0.136 0.000 1.054 96 S CB 0.256 63.508 63.200 0.085 0.000 1.146 96 S HN 1.214 nan 8.310 nan 0.000 0.447 97 G N 5.406 114.263 108.800 0.095 0.000 2.723 97 G HA2 -0.475 3.486 3.960 0.001 0.000 0.356 97 G HA3 -0.475 3.486 3.960 0.001 0.000 0.356 97 G C 0.925 175.865 174.900 0.067 0.000 1.164 97 G CA 1.931 47.073 45.100 0.071 0.000 0.939 97 G HN 1.200 nan 8.290 nan 0.000 0.570 98 E N 0.032 120.254 120.200 0.037 0.000 2.209 98 E HA -0.091 4.260 4.350 0.001 0.000 0.196 98 E C 2.300 178.906 176.600 0.011 0.000 0.993 98 E CA 1.980 58.391 56.400 0.020 0.000 0.819 98 E CB -0.156 29.542 29.700 -0.004 0.000 0.745 98 E HN 0.473 nan 8.360 nan 0.000 0.477 99 R N 0.199 120.700 120.500 0.002 0.000 2.123 99 R HA 0.101 4.442 4.340 0.001 0.000 0.209 99 R C 1.990 178.334 176.300 0.073 0.000 1.078 99 R CA 1.105 57.163 56.100 -0.070 0.000 1.028 99 R CB -0.238 29.943 30.300 -0.198 0.000 0.939 99 R HN 0.415 nan 8.270 nan 0.000 0.463 100 Q N -0.172 119.758 119.800 0.217 0.000 2.561 100 Q HA -0.034 4.306 4.340 0.001 0.000 0.217 100 Q C 0.713 176.902 176.000 0.316 0.000 0.980 100 Q CA 1.005 57.055 55.803 0.412 0.000 0.927 100 Q CB 0.244 29.163 28.738 0.301 0.000 0.980 100 Q HN 0.314 nan 8.270 nan 0.000 0.525 101 A N -0.802 122.146 122.820 0.213 0.000 2.140 101 A HA 0.087 4.407 4.320 0.001 0.000 0.199 101 A C 1.647 179.320 177.584 0.148 0.000 1.416 101 A CA 0.114 52.243 52.037 0.153 0.000 1.018 101 A CB 0.123 19.181 19.000 0.096 0.000 1.117 101 A HN 0.123 nan 8.150 nan 0.000 0.480 102 K N -0.231 120.270 120.400 0.169 0.000 2.097 102 K HA -0.146 4.175 4.320 0.001 0.000 0.205 102 K C 1.636 178.414 176.600 0.297 0.000 1.050 102 K CA 1.856 58.258 56.287 0.192 0.000 0.938 102 K CB -0.703 31.892 32.500 0.158 0.000 0.718 102 K HN 0.451 nan 8.250 nan 0.000 0.442 103 Y N 1.230 121.677 120.300 0.245 0.000 2.274 103 Y HA -0.112 4.439 4.550 0.000 0.000 0.290 103 Y C 1.244 177.178 175.900 0.055 0.000 1.145 103 Y CA 1.451 59.615 58.100 0.107 0.000 1.203 103 Y CB -0.006 38.574 38.460 0.201 0.000 0.984 103 Y HN -0.014 nan 8.280 nan 0.000 0.533 104 R N 0.002 120.446 120.500 -0.093 0.000 2.316 104 R HA 0.017 4.358 4.340 0.001 0.000 0.202 104 R C 1.841 178.082 176.300 -0.098 0.000 1.029 104 R CA 0.915 56.891 56.100 -0.207 0.000 1.018 104 R CB -0.543 29.710 30.300 -0.078 0.000 0.888 104 R HN 0.369 nan 8.270 nan 0.000 0.471 105 S N 0.315 116.005 115.700 -0.018 0.000 2.478 105 S HA 0.160 4.631 4.470 0.001 0.000 0.222 105 S C 0.957 175.563 174.600 0.009 0.000 1.008 105 S CA 0.065 58.277 58.200 0.019 0.000 0.928 105 S CB 0.276 63.516 63.200 0.066 0.000 0.781 105 S HN 0.129 nan 8.310 nan 0.000 0.518 106 L N 2.346 123.554 121.223 -0.024 0.000 2.292 106 L HA 0.380 4.721 4.340 0.001 0.000 0.284 106 L C 0.185 177.034 176.870 -0.035 0.000 1.065 106 L CA -0.385 54.436 54.840 -0.032 0.000 0.806 106 L CB 0.865 42.874 42.059 -0.083 0.000 1.175 106 L HN 0.009 nan 8.230 nan 0.000 0.431 107 K N 3.275 123.685 120.400 0.016 0.000 2.227 107 K HA 0.330 4.650 4.320 0.001 0.000 0.280 107 K C -0.159 176.478 176.600 0.062 0.000 1.041 107 K CA -0.542 55.783 56.287 0.063 0.000 0.905 107 K CB 0.928 33.483 32.500 0.092 0.000 1.068 107 K HN 0.474 nan 8.250 nan 0.000 0.470 108 L N 3.874 125.159 121.223 0.104 0.000 2.808 108 L HA 0.168 4.509 4.340 0.001 0.000 0.246 108 L C 0.623 177.445 176.870 -0.080 0.000 1.153 108 L CA -0.044 54.820 54.840 0.040 0.000 0.956 108 L CB 0.021 42.139 42.059 0.097 0.000 1.270 108 L HN 0.705 nan 8.230 nan 0.000 0.528 109 E N -0.857 119.334 120.200 -0.016 0.000 2.678 109 E HA 0.803 5.153 4.350 0.001 0.000 0.204 109 E C 0.527 177.221 176.600 0.158 0.000 0.743 109 E CA -0.325 56.025 56.400 -0.083 0.000 1.082 109 E CB 0.904 30.554 29.700 -0.083 0.000 1.721 109 E HN -0.164 nan 8.360 nan 0.000 0.390 110 G N -0.506 108.422 108.800 0.213 0.000 4.106 110 G HA2 -0.078 3.883 3.960 0.001 0.000 0.220 110 G HA3 -0.078 3.883 3.960 0.001 0.000 0.220 110 G C 0.837 175.853 174.900 0.193 0.000 0.853 110 G CA 0.097 45.399 45.100 0.336 0.000 0.920 110 G HN 0.414 nan 8.290 nan 0.000 0.715 111 I N 0.322 120.987 120.570 0.160 0.000 2.229 111 I HA -0.294 3.876 4.170 0.001 0.000 0.250 111 I C 2.717 178.920 176.117 0.143 0.000 1.096 111 I CA 1.759 63.134 61.300 0.125 0.000 1.358 111 I CB -0.112 37.928 38.000 0.067 0.000 1.047 111 I HN 0.181 nan 8.210 nan 0.000 0.422 112 R N -0.369 120.223 120.500 0.153 0.000 2.282 112 R HA 0.051 4.391 4.340 0.001 0.000 0.195 112 R C 2.133 178.458 176.300 0.043 0.000 0.909 112 R CA 0.098 56.234 56.100 0.060 0.000 1.039 112 R CB 0.117 30.393 30.300 -0.039 0.000 1.015 112 R HN 0.238 nan 8.270 nan 0.000 0.513 113 K N 1.097 121.547 120.400 0.083 0.000 2.242 113 K HA 0.183 4.504 4.320 0.001 0.000 0.200 113 K C 0.233 176.827 176.600 -0.009 0.000 1.050 113 K CA 0.308 56.653 56.287 0.097 0.000 0.981 113 K CB 0.398 33.034 32.500 0.226 0.000 0.795 113 K HN 0.050 nan 8.250 nan 0.000 0.477 114 A N 3.094 125.785 122.820 -0.216 0.000 2.438 114 A HA 0.160 4.480 4.320 0.001 0.000 0.280 114 A C -1.723 175.684 177.584 -0.295 0.000 1.160 114 A CA -1.354 50.291 52.037 -0.652 0.000 0.821 114 A CB 0.198 18.553 19.000 -1.074 0.000 1.101 114 A HN 0.193 nan 8.150 nan 0.000 0.515 115 P HA -0.156 nan 4.420 nan 0.000 0.215 115 P C 0.453 177.689 177.300 -0.105 0.000 1.163 115 P CA 1.140 64.180 63.100 -0.099 0.000 0.894 115 P CB 0.034 31.705 31.700 -0.048 0.000 0.791 116 L N -1.178 119.947 121.223 -0.162 0.000 2.346 116 L HA 0.552 4.893 4.340 0.001 0.000 0.274 116 L C -0.716 176.042 176.870 -0.187 0.000 1.007 116 L CA -0.687 54.063 54.840 -0.150 0.000 0.818 116 L CB 2.023 43.989 42.059 -0.156 0.000 1.284 116 L HN -0.226 nan 8.230 nan 0.000 0.424 117 S N 4.786 120.381 115.700 -0.175 0.000 2.548 117 S HA 0.752 5.223 4.470 0.001 0.000 0.286 117 S C -0.848 173.458 174.600 -0.490 0.000 1.098 117 S CA -0.466 57.552 58.200 -0.304 0.000 0.930 117 S CB 1.566 64.721 63.200 -0.076 0.000 1.070 117 S HN 0.519 nan 8.310 nan 0.000 0.480 118 I N 1.465 121.631 120.570 -0.673 0.000 2.468 118 I HA 0.303 4.474 4.170 0.001 0.000 0.284 118 I C -0.557 175.147 176.117 -0.689 0.000 1.038 118 I CA -0.539 60.434 61.300 -0.545 0.000 1.083 118 I CB 1.451 39.244 38.000 -0.344 0.000 1.223 118 I HN 0.559 nan 8.210 nan 0.000 0.443 119 C N 7.555 126.478 119.300 -0.629 0.000 2.415 119 C HA 0.544 5.005 4.460 0.001 0.000 0.369 119 C C 0.350 175.187 174.990 -0.254 0.000 1.279 119 C CA -0.096 58.634 59.018 -0.479 0.000 1.886 119 C CB 0.138 27.685 27.740 -0.322 0.000 2.468 119 C HN 0.548 nan 8.230 nan 0.000 0.553 120 V N 7.531 127.309 119.914 -0.226 0.000 2.347 120 V HA 0.483 4.603 4.120 0.001 0.000 0.280 120 V C 0.657 176.655 176.094 -0.159 0.000 1.021 120 V CA -0.201 61.973 62.300 -0.211 0.000 0.847 120 V CB 1.273 32.968 31.823 -0.213 0.000 0.990 120 V HN 1.025 nan 8.190 nan 0.000 0.444 121 T N 0.537 114.983 114.554 -0.179 0.000 2.922 121 T HA 0.582 4.933 4.350 0.001 0.000 0.281 121 T C -0.315 174.336 174.700 -0.083 0.000 1.005 121 T CA -0.808 61.230 62.100 -0.103 0.000 0.982 121 T CB 1.914 70.718 68.868 -0.108 0.000 1.158 121 T HN 0.731 nan 8.240 nan 0.000 0.566 122 C N 2.623 121.890 119.300 -0.055 0.000 3.078 122 C HA 0.356 4.817 4.460 0.001 0.000 0.320 122 C C -0.166 174.769 174.990 -0.092 0.000 1.039 122 C CA -0.836 58.158 59.018 -0.040 0.000 1.386 122 C CB -1.087 26.671 27.740 0.031 0.000 1.836 122 C HN 1.012 nan 8.230 nan 0.000 0.514 123 D N 3.625 123.931 120.400 -0.156 0.000 2.455 123 D HA -0.032 4.609 4.640 0.001 0.000 0.265 123 D C 0.855 177.073 176.300 -0.137 0.000 1.284 123 D CA 0.482 54.345 54.000 -0.228 0.000 0.944 123 D CB 0.688 41.345 40.800 -0.239 0.000 1.121 123 D HN 0.687 nan 8.370 nan 0.000 0.525 124 R N 2.540 122.983 120.500 -0.095 0.000 3.385 124 R HA 0.039 4.379 4.340 0.001 0.000 0.236 124 R C 1.020 177.339 176.300 0.032 0.000 1.663 124 R CA 0.320 56.410 56.100 -0.016 0.000 1.444 124 R CB -0.029 30.278 30.300 0.011 0.000 1.218 124 R HN 0.508 nan 8.270 nan 0.000 0.575 125 T N -4.841 109.737 114.554 0.039 0.000 3.151 125 T HA 0.014 4.365 4.350 0.001 0.000 0.257 125 T C 0.698 175.405 174.700 0.013 0.000 0.872 125 T CA -0.609 61.530 62.100 0.064 0.000 0.873 125 T CB 0.004 68.975 68.868 0.170 0.000 1.272 125 T HN 0.175 nan 8.240 nan 0.000 0.543 126 R N 1.911 122.399 120.500 -0.020 0.000 2.669 126 R HA 0.219 4.559 4.340 0.001 0.000 0.283 126 R C 1.345 177.601 176.300 -0.074 0.000 0.851 126 R CA 1.959 58.019 56.100 -0.067 0.000 1.126 126 R CB -0.756 29.461 30.300 -0.138 0.000 0.883 126 R HN 0.832 nan 8.270 nan 0.000 0.418 127 G N 1.803 110.565 108.800 -0.063 0.000 2.284 127 G HA2 -0.085 3.875 3.960 0.001 0.000 0.201 127 G HA3 -0.085 3.875 3.960 0.001 0.000 0.201 127 G C 0.417 175.297 174.900 -0.034 0.000 0.998 127 G CA -0.280 44.785 45.100 -0.058 0.000 0.651 127 G HN 1.567 nan 8.290 nan 0.000 0.489 128 G N 0.032 108.817 108.800 -0.024 0.000 3.313 128 G HA2 0.476 4.437 3.960 0.001 0.000 0.563 128 G HA3 0.476 4.437 3.960 0.001 0.000 0.563 128 G C 1.029 175.921 174.900 -0.012 0.000 1.037 128 G CA 0.964 46.053 45.100 -0.017 0.000 0.848 128 G HN 2.414 nan 8.290 nan 0.000 0.416 129 A N -0.153 122.662 122.820 -0.010 0.000 1.260 129 A HA 0.137 4.457 4.320 0.001 0.000 0.276 129 A C 2.034 179.617 177.584 -0.002 0.000 1.132 129 A CA 3.614 55.648 52.037 -0.006 0.000 1.094 129 A CB -2.004 16.992 19.000 -0.005 0.000 1.471 129 A HN 2.923 nan 8.150 nan 0.000 0.723 130 V N -4.494 115.418 119.914 -0.003 0.000 3.203 130 V HA 0.898 5.019 4.120 0.001 0.000 0.305 130 V C 0.050 176.140 176.094 -0.007 0.000 1.361 130 V CA 0.185 62.484 62.300 -0.002 0.000 1.066 130 V CB 1.287 33.115 31.823 0.009 0.000 1.085 130 V HN 2.296 nan 8.190 nan 0.000 0.456 131 V N -2.416 117.494 119.914 -0.007 0.000 3.112 131 V HA 0.746 4.867 4.120 0.001 0.000 0.310 131 V C -0.336 175.755 176.094 -0.004 0.000 1.364 131 V CA -1.167 61.127 62.300 -0.009 0.000 1.058 131 V CB 1.264 33.075 31.823 -0.021 0.000 1.079 131 V HN 1.032 nan 8.190 nan 0.000 0.463 132 L N 1.907 123.130 121.223 0.000 0.000 2.516 132 L HA 0.456 4.797 4.340 0.001 0.000 0.288 132 L C 1.651 178.515 176.870 -0.011 0.000 1.246 132 L CA 2.290 57.127 54.840 -0.004 0.000 0.844 132 L CB -0.033 42.032 42.059 0.011 0.000 1.106 132 L HN 1.391 nan 8.230 nan 0.000 0.509 133 G N 2.369 111.149 108.800 -0.032 0.000 2.473 133 G HA2 -0.359 3.601 3.960 0.001 0.000 0.307 133 G HA3 -0.359 3.601 3.960 0.001 0.000 0.307 133 G C 0.697 175.583 174.900 -0.023 0.000 0.937 133 G CA 1.078 46.154 45.100 -0.040 0.000 0.947 133 G HN 0.707 nan 8.290 nan 0.000 0.513 134 R N -0.500 119.994 120.500 -0.011 0.000 2.638 134 R HA 0.396 4.737 4.340 0.001 0.000 0.261 134 R C 0.993 177.315 176.300 0.036 0.000 1.515 134 R CA 0.438 56.539 56.100 0.003 0.000 1.623 134 R CB 0.124 30.419 30.300 -0.008 0.000 1.347 134 R HN 0.446 nan 8.270 nan 0.000 0.705 135 T N -3.730 110.882 114.554 0.097 0.000 3.177 135 T HA 0.129 4.479 4.350 0.001 0.000 0.267 135 T C 0.626 175.507 174.700 0.301 0.000 0.858 135 T CA -0.115 62.092 62.100 0.178 0.000 0.846 135 T CB -0.087 68.908 68.868 0.211 0.000 1.256 135 T HN 0.326 nan 8.240 nan 0.000 0.601 136 H N 0.906 119.967 119.070 -0.015 0.000 2.855 136 H HA 0.521 5.078 4.556 0.001 0.000 0.259 136 H C 0.225 175.541 175.328 -0.021 0.000 0.972 136 H CA -0.306 55.734 56.048 -0.013 0.000 1.213 136 H CB 0.657 30.415 29.762 -0.007 0.000 1.451 136 H HN 0.305 nan 8.280 nan 0.000 0.484 137 N N 1.087 119.841 118.700 0.089 0.000 2.581 137 N HA 0.097 4.838 4.740 0.001 0.000 0.279 137 N C -2.733 172.753 175.510 -0.040 0.000 1.124 137 N CA -1.316 51.737 53.050 0.005 0.000 0.833 137 N CB 1.959 40.435 38.487 -0.019 0.000 1.338 137 N HN -0.021 nan 8.380 nan 0.000 0.533 138 P HA 0.138 nan 4.420 nan 0.000 0.254 138 P C 0.037 177.285 177.300 -0.087 0.000 1.631 138 P CA 0.461 63.534 63.100 -0.044 0.000 0.861 138 P CB 0.345 32.035 31.700 -0.017 0.000 1.663 139 Q N -1.636 118.050 119.800 -0.190 0.000 2.254 139 Q HA 0.198 4.538 4.340 0.001 0.000 0.259 139 Q C 1.561 177.260 176.000 -0.503 0.000 0.815 139 Q CA -0.119 55.480 55.803 -0.341 0.000 0.961 139 Q CB 0.003 28.440 28.738 -0.500 0.000 1.140 139 Q HN 0.010 nan 8.270 nan 0.000 0.502 140 M N 2.037 121.407 119.600 -0.383 0.000 2.192 140 M HA -0.222 4.258 4.480 0.001 0.000 0.259 140 M C 1.433 177.704 176.300 -0.048 0.000 1.071 140 M CA 1.685 56.851 55.300 -0.222 0.000 1.082 140 M CB -0.281 32.264 32.600 -0.091 0.000 1.373 140 M HN 0.297 nan 8.290 nan 0.000 0.408 141 D N -0.914 119.462 120.400 -0.040 0.000 2.149 141 D HA -0.167 4.473 4.640 0.001 0.000 0.201 141 D C 1.990 178.349 176.300 0.098 0.000 0.972 141 D CA 1.218 55.232 54.000 0.023 0.000 0.835 141 D CB -0.709 40.085 40.800 -0.010 0.000 0.966 141 D HN 0.395 nan 8.370 nan 0.000 0.476 142 L N -0.554 120.728 121.223 0.098 0.000 2.072 142 L HA -0.153 4.188 4.340 0.001 0.000 0.205 142 L C 2.760 179.855 176.870 0.375 0.000 1.079 142 L CA 0.836 55.805 54.840 0.214 0.000 0.752 142 L CB -0.586 41.607 42.059 0.224 0.000 0.906 142 L HN -0.048 nan 8.230 nan 0.000 0.436 143 Y N 0.266 120.644 120.300 0.130 0.000 2.207 143 Y HA -0.210 4.340 4.550 0.001 0.000 0.287 143 Y C 2.986 178.984 175.900 0.163 0.000 1.156 143 Y CA 0.690 58.873 58.100 0.139 0.000 1.182 143 Y CB -1.225 37.302 38.460 0.113 0.000 0.979 143 Y HN 0.132 nan 8.280 nan 0.000 0.521 144 S N -0.456 115.451 115.700 0.345 0.000 2.359 144 S HA -0.210 4.260 4.470 0.001 0.000 0.223 144 S C 2.117 176.955 174.600 0.396 0.000 1.039 144 S CA 2.033 60.442 58.200 0.347 0.000 1.042 144 S CB -0.696 62.695 63.200 0.318 0.000 0.915 144 S HN 0.537 nan 8.310 nan 0.000 0.439 145 T N 2.062 116.849 114.554 0.388 0.000 2.759 145 T HA -0.085 4.266 4.350 0.001 0.000 0.269 145 T C 1.885 176.681 174.700 0.160 0.000 1.042 145 T CA 1.300 63.596 62.100 0.327 0.000 1.140 145 T CB -0.465 68.549 68.868 0.242 0.000 0.864 145 T HN 0.213 nan 8.240 nan 0.000 0.455 146 V N 0.798 120.839 119.914 0.213 0.000 2.427 146 V HA -0.193 3.928 4.120 0.001 0.000 0.248 146 V C 2.835 179.024 176.094 0.157 0.000 1.051 146 V CA 1.185 63.613 62.300 0.214 0.000 1.048 146 V CB -0.910 31.071 31.823 0.263 0.000 0.666 146 V HN 0.600 nan 8.190 nan 0.000 0.456 147 C N 0.420 119.806 119.300 0.142 0.000 2.401 147 C HA -0.165 4.295 4.460 0.001 0.000 0.276 147 C C 3.119 178.114 174.990 0.008 0.000 1.233 147 C CA 0.962 60.037 59.018 0.094 0.000 1.753 147 C CB -1.380 26.434 27.740 0.122 0.000 2.029 147 C HN 0.642 nan 8.230 nan 0.000 0.478 148 A N 0.233 122.985 122.820 -0.113 0.000 1.877 148 A HA -0.118 4.202 4.320 0.001 0.000 0.216 148 A C 2.287 179.799 177.584 -0.121 0.000 1.186 148 A CA 2.250 54.116 52.037 -0.285 0.000 0.620 148 A CB -0.823 17.754 19.000 -0.704 0.000 0.822 148 A HN 0.367 nan 8.150 nan 0.000 0.443 149 V N -0.056 119.828 119.914 -0.051 0.000 2.282 149 V HA -0.336 3.785 4.120 0.001 0.000 0.249 149 V C 2.778 178.950 176.094 0.130 0.000 1.057 149 V CA 2.520 64.809 62.300 -0.017 0.000 1.032 149 V CB -0.860 30.931 31.823 -0.054 0.000 0.645 149 V HN 0.712 nan 8.190 nan 0.000 0.447 150 Q N 0.616 120.535 119.800 0.199 0.000 2.124 150 Q HA -0.190 4.150 4.340 0.001 0.000 0.202 150 Q C 1.925 178.015 176.000 0.151 0.000 0.977 150 Q CA 2.076 58.026 55.803 0.245 0.000 0.850 150 Q CB -0.479 28.350 28.738 0.152 0.000 0.901 150 Q HN 0.677 nan 8.270 nan 0.000 0.429 151 N N -0.305 118.431 118.700 0.060 0.000 2.166 151 N HA -0.120 4.620 4.740 0.001 0.000 0.186 151 N C 1.501 177.023 175.510 0.019 0.000 1.019 151 N CA 0.973 54.034 53.050 0.019 0.000 0.856 151 N CB -0.282 38.189 38.487 -0.027 0.000 0.993 151 N HN 0.280 nan 8.380 nan 0.000 0.426 152 L N -0.710 120.512 121.223 -0.001 0.000 1.961 152 L HA -0.182 4.159 4.340 0.001 0.000 0.210 152 L C 2.148 179.060 176.870 0.071 0.000 1.072 152 L CA 1.284 56.098 54.840 -0.043 0.000 0.749 152 L CB -0.329 41.650 42.059 -0.134 0.000 0.889 152 L HN 0.282 nan 8.230 nan 0.000 0.432 153 W N 0.006 121.273 121.300 -0.056 0.000 2.290 153 W HA -0.308 4.353 4.660 0.000 0.000 0.318 153 W C 2.375 178.884 176.519 -0.016 0.000 1.248 153 W CA 1.546 58.881 57.345 -0.018 0.000 1.263 153 W CB -0.799 28.676 29.460 0.024 0.000 1.147 153 W HN 0.196 nan 8.180 nan 0.000 0.494 154 L N 0.562 121.914 121.223 0.215 0.000 1.937 154 L HA -0.173 4.168 4.340 0.001 0.000 0.213 154 L C 2.817 179.729 176.870 0.071 0.000 1.077 154 L CA 2.993 57.883 54.840 0.083 0.000 0.758 154 L CB -1.900 40.176 42.059 0.028 0.000 0.888 154 L HN 0.001 nan 8.230 nan 0.000 0.433 155 A N -0.745 122.102 122.820 0.045 0.000 1.958 155 A HA -0.287 4.034 4.320 0.001 0.000 0.221 155 A C 2.439 180.037 177.584 0.023 0.000 1.178 155 A CA 2.519 54.569 52.037 0.023 0.000 0.642 155 A CB -1.133 17.866 19.000 -0.002 0.000 0.816 155 A HN 0.521 nan 8.150 nan 0.000 0.453 156 A N -0.529 122.312 122.820 0.033 0.000 1.859 156 A HA -0.248 4.073 4.320 0.001 0.000 0.217 156 A C 2.266 179.880 177.584 0.050 0.000 1.198 156 A CA 1.946 53.993 52.037 0.017 0.000 0.629 156 A CB -0.617 18.404 19.000 0.036 0.000 0.830 156 A HN 0.442 nan 8.150 nan 0.000 0.446 157 R N 0.058 120.620 120.500 0.105 0.000 2.200 157 R HA -0.114 4.227 4.340 0.001 0.000 0.234 157 R C 2.050 178.391 176.300 0.068 0.000 1.127 157 R CA 1.524 57.683 56.100 0.098 0.000 0.989 157 R CB -0.684 29.676 30.300 0.100 0.000 0.869 157 R HN 0.493 nan 8.270 nan 0.000 0.459 158 A N 0.571 123.423 122.820 0.053 0.000 2.016 158 A HA -0.026 4.294 4.320 0.001 0.000 0.217 158 A C 1.320 178.934 177.584 0.050 0.000 1.162 158 A CA 0.723 52.788 52.037 0.046 0.000 0.662 158 A CB 0.015 19.037 19.000 0.037 0.000 0.812 158 A HN 0.239 nan 8.150 nan 0.000 0.450 159 E N -0.261 119.963 120.200 0.040 0.000 2.368 159 E HA 0.196 4.546 4.350 0.001 0.000 0.188 159 E C 0.930 177.578 176.600 0.081 0.000 1.061 159 E CA 0.389 56.815 56.400 0.043 0.000 0.933 159 E CB -0.509 29.183 29.700 -0.013 0.000 1.091 159 E HN 0.638 nan 8.360 nan 0.000 0.458 160 G N 1.243 110.102 108.800 0.098 0.000 2.361 160 G HA2 -0.295 3.665 3.960 0.001 0.000 0.294 160 G HA3 -0.295 3.665 3.960 0.001 0.000 0.294 160 G C 0.330 175.318 174.900 0.147 0.000 1.004 160 G CA 0.565 45.752 45.100 0.145 0.000 0.870 160 G HN 0.201 nan 8.290 nan 0.000 0.510 161 V N 0.272 120.204 119.914 0.029 0.000 2.384 161 V HA 0.726 4.847 4.120 0.001 0.000 0.287 161 V C 1.127 177.252 176.094 0.052 0.000 1.020 161 V CA -0.254 62.003 62.300 -0.072 0.000 0.850 161 V CB 1.500 33.168 31.823 -0.258 0.000 0.987 161 V HN 0.603 nan 8.190 nan 0.000 0.436 162 G N 3.442 112.319 108.800 0.128 0.000 2.539 162 G HA2 0.536 4.497 3.960 0.001 0.000 0.258 162 G HA3 0.536 4.497 3.960 0.001 0.000 0.258 162 G C -0.859 174.188 174.900 0.246 0.000 1.202 162 G CA -0.194 45.024 45.100 0.197 0.000 0.851 162 G HN 0.631 nan 8.290 nan 0.000 0.556 163 V N -0.008 120.048 119.914 0.236 0.000 2.891 163 V HA 0.778 4.899 4.120 0.001 0.000 0.304 163 V C 0.275 176.409 176.094 0.066 0.000 1.171 163 V CA -0.277 62.055 62.300 0.053 0.000 0.943 163 V CB 2.055 33.697 31.823 -0.303 0.000 1.037 163 V HN 1.236 nan 8.190 nan 0.000 0.427 164 G N 2.068 110.896 108.800 0.047 0.000 2.638 164 G HA2 0.566 4.526 3.960 0.001 0.000 0.302 164 G HA3 0.566 4.526 3.960 0.001 0.000 0.302 164 G C -1.913 172.995 174.900 0.012 0.000 1.365 164 G CA -0.478 44.693 45.100 0.119 0.000 0.987 164 G HN 0.579 nan 8.290 nan 0.000 0.495 165 W N 2.789 123.985 121.300 -0.172 0.000 2.376 165 W HA 0.637 5.297 4.660 0.001 0.000 0.322 165 W C -1.236 175.251 176.519 -0.054 0.000 1.160 165 W CA -0.934 56.320 57.345 -0.152 0.000 1.218 165 W CB 1.769 31.156 29.460 -0.122 0.000 1.205 165 W HN 0.278 nan 8.180 nan 0.000 0.559 166 V N 5.154 125.347 119.914 0.466 0.000 2.444 166 V HA 0.209 4.329 4.120 0.001 0.000 0.294 166 V C 0.308 176.475 176.094 0.121 0.000 1.022 166 V CA -0.347 62.023 62.300 0.117 0.000 0.850 166 V CB 1.445 33.219 31.823 -0.082 0.000 0.992 166 V HN 0.645 nan 8.190 nan 0.000 0.426 167 S N 4.991 120.597 115.700 -0.156 0.000 2.819 167 S HA 0.429 4.899 4.470 0.001 0.000 0.249 167 S C 0.127 174.396 174.600 -0.551 0.000 1.030 167 S CA -0.213 57.825 58.200 -0.269 0.000 1.052 167 S CB -0.020 63.108 63.200 -0.120 0.000 1.017 167 S HN 0.582 nan 8.310 nan 0.000 0.576 168 I N 4.333 124.522 120.570 -0.636 0.000 2.306 168 I HA 0.506 4.676 4.170 0.001 0.000 0.288 168 I C -0.688 175.213 176.117 -0.360 0.000 1.036 168 I CA -0.598 60.514 61.300 -0.313 0.000 1.221 168 I CB 0.292 38.418 38.000 0.210 0.000 1.385 168 I HN 0.350 nan 8.210 nan 0.000 0.472 169 F N 4.071 124.030 119.950 0.014 0.000 3.010 169 F HA 0.233 4.760 4.527 0.001 0.000 0.333 169 F C -1.370 174.359 175.800 -0.119 0.000 1.068 169 F CA -1.381 56.579 58.000 -0.068 0.000 0.846 169 F CB 0.022 39.027 39.000 0.008 0.000 2.091 169 F HN 0.183 nan 8.300 nan 0.000 0.423 170 H N 2.110 121.406 119.070 0.377 0.000 2.668 170 H HA 0.219 4.775 4.556 0.001 0.000 0.303 170 H C 1.112 176.547 175.328 0.178 0.000 1.074 170 H CA 0.209 56.389 56.048 0.221 0.000 1.406 170 H CB 1.808 31.632 29.762 0.104 0.000 1.442 170 H HN 0.738 nan 8.280 nan 0.000 0.482 171 E N 2.743 123.137 120.200 0.324 0.000 2.070 171 E HA -0.191 4.159 4.350 0.001 0.000 0.197 171 E C 1.775 178.429 176.600 0.090 0.000 1.004 171 E CA 1.716 58.240 56.400 0.208 0.000 0.805 171 E CB 0.261 30.086 29.700 0.209 0.000 0.744 171 E HN 0.730 nan 8.360 nan 0.000 0.451 172 S N 0.649 116.411 115.700 0.104 0.000 2.374 172 S HA -0.216 4.255 4.470 0.001 0.000 0.227 172 S C 1.873 176.483 174.600 0.017 0.000 1.037 172 S CA 1.616 59.845 58.200 0.050 0.000 1.024 172 S CB -0.508 62.713 63.200 0.034 0.000 0.861 172 S HN 0.335 nan 8.310 nan 0.000 0.456 173 E N 0.788 121.002 120.200 0.023 0.000 2.107 173 E HA 0.013 4.363 4.350 0.001 0.000 0.191 173 E C 2.074 178.629 176.600 -0.076 0.000 0.982 173 E CA 0.885 57.278 56.400 -0.012 0.000 0.809 173 E CB -0.212 29.502 29.700 0.023 0.000 0.756 173 E HN 0.414 nan 8.360 nan 0.000 0.459 174 I N 1.858 122.325 120.570 -0.173 0.000 2.179 174 I HA -0.252 3.918 4.170 0.001 0.000 0.242 174 I C 2.080 178.140 176.117 -0.094 0.000 1.088 174 I CA 1.420 62.570 61.300 -0.250 0.000 1.357 174 I CB -0.805 36.863 38.000 -0.554 0.000 1.051 174 I HN 0.095 nan 8.210 nan 0.000 0.409 175 K N 1.215 121.583 120.400 -0.053 0.000 2.000 175 K HA -0.245 4.076 4.320 0.001 0.000 0.218 175 K C 2.219 178.815 176.600 -0.006 0.000 1.053 175 K CA 2.121 58.401 56.287 -0.012 0.000 0.946 175 K CB -0.547 31.955 32.500 0.004 0.000 0.723 175 K HN 0.311 nan 8.250 nan 0.000 0.446 176 A N 1.659 124.475 122.820 -0.008 0.000 1.903 176 A HA -0.235 4.085 4.320 0.001 0.000 0.219 176 A C 2.214 179.799 177.584 0.001 0.000 1.191 176 A CA 2.000 54.036 52.037 -0.002 0.000 0.638 176 A CB -0.992 18.006 19.000 -0.003 0.000 0.823 176 A HN 0.320 nan 8.150 nan 0.000 0.451 177 I N -1.028 119.538 120.570 -0.007 0.000 2.315 177 I HA -0.256 3.915 4.170 0.001 0.000 0.251 177 I C 1.913 178.045 176.117 0.025 0.000 1.125 177 I CA 1.242 62.545 61.300 0.004 0.000 1.392 177 I CB -0.237 37.756 38.000 -0.012 0.000 1.065 177 I HN 0.291 nan 8.210 nan 0.000 0.424 178 L N -0.415 120.824 121.223 0.027 0.000 2.701 178 L HA 0.327 4.668 4.340 0.001 0.000 0.238 178 L C 1.150 178.030 176.870 0.017 0.000 1.106 178 L CA 0.305 55.166 54.840 0.034 0.000 0.898 178 L CB 0.320 42.409 42.059 0.049 0.000 1.188 178 L HN 0.394 nan 8.230 nan 0.000 0.508 179 G N 1.978 110.785 108.800 0.012 0.000 2.291 179 G HA2 -0.249 3.712 3.960 0.001 0.000 0.271 179 G HA3 -0.249 3.712 3.960 0.001 0.000 0.271 179 G C -0.115 174.789 174.900 0.006 0.000 1.099 179 G CA -0.331 44.774 45.100 0.010 0.000 0.919 179 G HN 0.254 nan 8.290 nan 0.000 0.496 180 I N 1.284 121.856 120.570 0.003 0.000 2.281 180 I HA 0.201 4.371 4.170 0.001 0.000 0.293 180 I C -1.365 174.754 176.117 0.004 0.000 1.085 180 I CA -2.102 59.195 61.300 -0.006 0.000 1.257 180 I CB 0.840 38.833 38.000 -0.011 0.000 1.430 180 I HN -0.028 nan 8.210 nan 0.000 0.489 181 P HA -0.197 nan 4.420 nan 0.000 0.273 181 P C 0.543 177.894 177.300 0.084 0.000 1.193 181 P CA 0.381 63.521 63.100 0.067 0.000 0.777 181 P CB 0.455 32.212 31.700 0.095 0.000 0.803 182 D N 0.764 121.247 120.400 0.138 0.000 2.144 182 D HA -0.218 4.423 4.640 0.001 0.000 0.199 182 D C 1.058 177.451 176.300 0.155 0.000 0.984 182 D CA 1.928 55.997 54.000 0.115 0.000 0.834 182 D CB -0.931 39.919 40.800 0.083 0.000 0.955 182 D HN 0.769 nan 8.370 nan 0.000 0.465 183 H N -0.971 118.097 119.070 -0.004 0.000 2.538 183 H HA 0.510 5.067 4.556 0.001 0.000 0.286 183 H C -0.451 174.873 175.328 -0.008 0.000 1.035 183 H CA -0.642 55.402 56.048 -0.006 0.000 1.169 183 H CB 0.175 29.929 29.762 -0.013 0.000 1.417 183 H HN -0.124 nan 8.280 nan 0.000 0.567 184 V N 1.667 121.492 119.914 -0.148 0.000 2.340 184 V HA 0.084 4.204 4.120 0.001 0.000 0.277 184 V C 0.024 176.082 176.094 -0.060 0.000 1.017 184 V CA -0.780 61.410 62.300 -0.183 0.000 0.820 184 V CB 1.205 32.886 31.823 -0.237 0.000 1.028 184 V HN 0.495 nan 8.190 nan 0.000 0.436 185 E N 3.905 124.090 120.200 -0.023 0.000 2.349 185 E HA 0.440 4.790 4.350 0.001 0.000 0.262 185 E C -0.803 175.817 176.600 0.033 0.000 1.088 185 E CA -0.536 55.880 56.400 0.027 0.000 0.899 185 E CB 1.271 31.004 29.700 0.055 0.000 1.044 185 E HN 0.556 nan 8.360 nan 0.000 0.420 186 I N 3.761 124.374 120.570 0.073 0.000 2.353 186 I HA 0.032 4.203 4.170 0.001 0.000 0.293 186 I C 1.153 177.357 176.117 0.145 0.000 0.992 186 I CA -0.327 61.028 61.300 0.092 0.000 1.268 186 I CB 1.516 39.595 38.000 0.132 0.000 1.387 186 I HN 0.490 nan 8.210 nan 0.000 0.478 187 V N 2.858 122.839 119.914 0.112 0.000 3.379 187 V HA 0.605 4.726 4.120 0.001 0.000 0.249 187 V C 0.536 176.741 176.094 0.186 0.000 1.184 187 V CA 0.375 62.782 62.300 0.178 0.000 1.106 187 V CB 0.387 32.295 31.823 0.142 0.000 0.826 187 V HN 0.733 nan 8.190 nan 0.000 0.465 188 A N -0.752 122.042 122.820 -0.043 0.000 2.582 188 A HA 0.518 4.839 4.320 0.001 0.000 0.297 188 A C -2.027 175.389 177.584 -0.280 0.000 1.059 188 A CA -0.300 51.516 52.037 -0.368 0.000 0.705 188 A CB 0.968 19.117 19.000 -1.418 0.000 1.279 188 A HN 0.492 nan 8.150 nan 0.000 0.404 189 W N 4.865 126.004 121.300 -0.269 0.000 2.314 189 W HA 0.600 5.260 4.660 0.001 0.000 0.310 189 W C -1.981 174.359 176.519 -0.297 0.000 1.075 189 W CA -0.685 56.578 57.345 -0.136 0.000 1.253 189 W CB 1.025 30.553 29.460 0.115 0.000 1.238 189 W HN 0.593 nan 8.180 nan 0.000 0.440 190 L N 7.586 128.439 121.223 -0.617 0.000 2.276 190 L HA 0.294 4.635 4.340 0.001 0.000 0.286 190 L C -0.183 176.507 176.870 -0.300 0.000 1.024 190 L CA -0.622 53.953 54.840 -0.440 0.000 0.826 190 L CB 1.102 42.846 42.059 -0.523 0.000 1.211 190 L HN 0.225 nan 8.230 nan 0.000 0.422 191 C N 4.872 124.154 119.300 -0.029 0.000 2.373 191 C HA 0.540 5.000 4.460 0.001 0.000 0.354 191 C C 0.515 175.411 174.990 -0.158 0.000 1.249 191 C CA -0.504 58.490 59.018 -0.039 0.000 1.784 191 C CB -0.066 27.739 27.740 0.108 0.000 2.408 191 C HN 0.488 nan 8.230 nan 0.000 0.542 192 L N 2.702 123.740 121.223 -0.308 0.000 2.299 192 L HA 1.004 5.345 4.340 0.001 0.000 0.268 192 L C 0.649 177.320 176.870 -0.331 0.000 1.012 192 L CA 0.316 55.029 54.840 -0.212 0.000 0.816 192 L CB 0.882 42.813 42.059 -0.213 0.000 1.355 192 L HN 0.925 nan 8.230 nan 0.000 0.457 193 G N -0.872 107.881 108.800 -0.078 0.000 2.318 193 G HA2 0.221 4.181 3.960 0.001 0.000 0.302 193 G HA3 0.221 4.181 3.960 0.001 0.000 0.302 193 G C -1.305 173.694 174.900 0.164 0.000 1.633 193 G CA -1.034 44.072 45.100 0.010 0.000 0.965 193 G HN 0.180 nan 8.290 nan 0.000 0.698 194 F N -0.212 119.823 119.950 0.142 0.000 2.535 194 F HA 0.477 5.005 4.527 0.001 0.000 0.332 194 F C 1.323 177.214 175.800 0.151 0.000 1.208 194 F CA 0.957 59.029 58.000 0.119 0.000 1.330 194 F CB 1.298 40.342 39.000 0.073 0.000 1.167 194 F HN 0.657 nan 8.300 nan 0.000 0.597 195 V N -1.298 118.818 119.914 0.337 0.000 2.817 195 V HA 0.374 4.495 4.120 0.001 0.000 0.303 195 V C -0.627 175.549 176.094 0.137 0.000 1.151 195 V CA -0.928 61.486 62.300 0.190 0.000 0.929 195 V CB 1.818 33.713 31.823 0.119 0.000 1.030 195 V HN 0.716 nan 8.190 nan 0.000 0.427 196 D N 2.531 122.981 120.400 0.083 0.000 2.262 196 D HA 0.058 4.699 4.640 0.001 0.000 0.212 196 D C 0.760 177.074 176.300 0.024 0.000 0.964 196 D CA 0.813 54.841 54.000 0.046 0.000 0.875 196 D CB 0.576 41.390 40.800 0.024 0.000 0.996 196 D HN 0.812 nan 8.370 nan 0.000 0.497 197 R N 0.636 121.139 120.500 0.005 0.000 2.494 197 R HA 0.677 5.017 4.340 0.001 0.000 0.305 197 R C -0.892 175.387 176.300 -0.035 0.000 0.959 197 R CA -0.607 55.477 56.100 -0.028 0.000 0.864 197 R CB 1.774 32.035 30.300 -0.065 0.000 1.159 197 R HN -0.124 nan 8.270 nan 0.000 0.446 198 L N 3.170 124.378 121.223 -0.026 0.000 2.386 198 L HA 0.439 4.780 4.340 0.001 0.000 0.271 198 L C -0.650 176.229 176.870 0.015 0.000 0.993 198 L CA -1.365 53.482 54.840 0.012 0.000 0.819 198 L CB 1.761 43.850 42.059 0.050 0.000 1.294 198 L HN 0.568 nan 8.230 nan 0.000 0.414 199 Y N 1.368 121.667 120.300 -0.002 0.000 2.550 199 Y HA -0.075 4.476 4.550 0.000 0.000 0.343 199 Y C 1.384 177.284 175.900 -0.000 0.000 1.245 199 Y CA 0.514 58.613 58.100 -0.001 0.000 1.462 199 Y CB 0.643 39.101 38.460 -0.003 0.000 1.340 199 Y HN 0.565 nan 8.280 nan 0.000 0.604 200 Q N 0.910 120.830 119.800 0.199 0.000 2.408 200 Q HA 0.063 4.403 4.340 0.001 0.000 0.205 200 Q C -0.486 175.561 176.000 0.079 0.000 0.919 200 Q CA 0.431 56.296 55.803 0.104 0.000 0.932 200 Q CB 0.428 29.210 28.738 0.073 0.000 1.058 200 Q HN 0.710 nan 8.270 nan 0.000 0.517 201 E N -0.633 119.621 120.200 0.090 0.000 2.407 201 E HA 0.358 4.709 4.350 0.001 0.000 0.279 201 E C -2.945 173.630 176.600 -0.041 0.000 1.012 201 E CA -2.532 53.879 56.400 0.019 0.000 0.800 201 E CB 1.060 30.768 29.700 0.014 0.000 1.276 201 E HN -0.316 nan 8.360 nan 0.000 0.452 202 P HA -0.164 nan 4.420 nan 0.000 0.257 202 P C 0.195 177.358 177.300 -0.228 0.000 1.144 202 P CA 0.795 63.822 63.100 -0.123 0.000 0.761 202 P CB 0.416 32.068 31.700 -0.080 0.000 0.734 203 E N 3.504 123.463 120.200 -0.402 0.000 2.118 203 E HA -0.191 4.160 4.350 0.001 0.000 0.195 203 E C 1.214 177.622 176.600 -0.321 0.000 0.992 203 E CA 1.050 57.034 56.400 -0.694 0.000 0.804 203 E CB -0.168 29.072 29.700 -0.767 0.000 0.741 203 E HN 0.452 nan 8.360 nan 0.000 0.458 204 L N -0.108 121.010 121.223 -0.174 0.000 2.551 204 L HA -0.024 4.316 4.340 0.001 0.000 0.228 204 L C 2.287 179.191 176.870 0.055 0.000 1.153 204 L CA 0.497 55.318 54.840 -0.033 0.000 0.851 204 L CB -0.261 41.771 42.059 -0.045 0.000 0.959 204 L HN 0.202 nan 8.230 nan 0.000 0.451 205 A N 0.014 122.822 122.820 -0.021 0.000 1.924 205 A HA 0.173 4.493 4.320 0.001 0.000 0.211 205 A C 2.474 180.056 177.584 -0.004 0.000 1.198 205 A CA 0.957 52.994 52.037 0.000 0.000 0.657 205 A CB -0.266 18.721 19.000 -0.021 0.000 0.852 205 A HN 0.290 nan 8.150 nan 0.000 0.454 206 A N -0.019 122.779 122.820 -0.036 0.000 2.066 206 A HA 0.000 4.321 4.320 0.001 0.000 0.218 206 A C 1.628 179.228 177.584 0.026 0.000 1.157 206 A CA 1.130 53.169 52.037 0.003 0.000 0.670 206 A CB -0.255 18.758 19.000 0.021 0.000 0.804 206 A HN 0.421 nan 8.150 nan 0.000 0.453 207 K N -0.546 119.865 120.400 0.018 0.000 2.577 207 K HA 0.278 4.599 4.320 0.001 0.000 0.210 207 K C 0.876 177.527 176.600 0.086 0.000 1.048 207 K CA 0.294 56.616 56.287 0.058 0.000 1.188 207 K CB -0.169 32.364 32.500 0.056 0.000 0.910 207 K HN 0.492 nan 8.250 nan 0.000 0.483 208 G N 1.400 110.234 108.800 0.057 0.000 2.225 208 G HA2 -0.263 3.697 3.960 0.001 0.000 0.272 208 G HA3 -0.263 3.697 3.960 0.001 0.000 0.272 208 G C 0.623 175.541 174.900 0.031 0.000 0.996 208 G CA 0.574 45.692 45.100 0.030 0.000 0.710 208 G HN 0.657 nan 8.290 nan 0.000 0.522 209 W N 0.247 121.508 121.300 -0.065 0.000 2.407 209 W HA 0.195 4.856 4.660 0.002 0.000 0.305 209 W C 1.049 177.518 176.519 -0.084 0.000 1.196 209 W CA 1.509 58.805 57.345 -0.083 0.000 1.311 209 W CB 0.208 29.619 29.460 -0.082 0.000 1.135 209 W HN 0.288 nan 8.180 nan 0.000 0.514 210 R N 0.977 121.538 120.500 0.101 0.000 2.563 210 R HA 0.111 4.452 4.340 0.001 0.000 0.262 210 R C -1.117 175.199 176.300 0.027 0.000 1.128 210 R CA -0.537 55.573 56.100 0.017 0.000 0.969 210 R CB 1.282 31.665 30.300 0.138 0.000 1.251 210 R HN -0.189 nan 8.270 nan 0.000 0.442 211 Q N 1.444 121.235 119.800 -0.015 0.000 2.212 211 Q HA 0.359 4.700 4.340 0.001 0.000 0.238 211 Q C -0.775 175.215 176.000 -0.018 0.000 0.955 211 Q CA -0.499 55.295 55.803 -0.015 0.000 0.906 211 Q CB 0.938 29.660 28.738 -0.026 0.000 1.215 211 Q HN 0.376 nan 8.270 nan 0.000 0.478 212 R N 1.163 121.650 120.500 -0.022 0.000 2.404 212 R HA 0.159 4.500 4.340 0.001 0.000 0.315 212 R C -0.894 175.386 176.300 -0.034 0.000 1.032 212 R CA 0.316 56.399 56.100 -0.029 0.000 0.992 212 R CB -0.639 29.643 30.300 -0.030 0.000 0.959 212 R HN 0.620 nan 8.270 nan 0.000 0.428 213 L N 7.052 128.252 121.223 -0.038 0.000 2.467 213 L HA 0.276 4.617 4.340 0.001 0.000 0.270 213 L C -1.569 175.270 176.870 -0.052 0.000 1.205 213 L CA -1.804 53.009 54.840 -0.045 0.000 0.828 213 L CB 0.598 42.627 42.059 -0.049 0.000 1.101 213 L HN 0.603 nan 8.230 nan 0.000 0.479 214 P HA 0.068 nan 4.420 nan 0.000 0.281 214 P C 0.275 177.526 177.300 -0.082 0.000 1.286 214 P CA -0.459 62.605 63.100 -0.060 0.000 0.772 214 P CB 1.035 32.703 31.700 -0.054 0.000 0.862 215 L N 4.475 125.649 121.223 -0.081 0.000 2.131 215 L HA -0.182 4.158 4.340 0.001 0.000 0.210 215 L C 1.992 178.788 176.870 -0.123 0.000 1.092 215 L CA 1.801 56.579 54.840 -0.103 0.000 0.759 215 L CB -0.889 41.121 42.059 -0.083 0.000 0.903 215 L HN 0.406 nan 8.230 nan 0.000 0.435 216 E N -1.259 118.882 120.200 -0.098 0.000 2.401 216 E HA -0.226 4.125 4.350 0.001 0.000 0.199 216 E C 0.479 177.005 176.600 -0.123 0.000 1.023 216 E CA 1.400 57.742 56.400 -0.097 0.000 0.859 216 E CB -0.445 29.216 29.700 -0.066 0.000 0.780 216 E HN 0.534 nan 8.360 nan 0.000 0.523 217 D N 0.156 120.472 120.400 -0.139 0.000 2.349 217 D HA 0.187 4.827 4.640 0.001 0.000 0.214 217 D C 1.587 177.709 176.300 -0.297 0.000 1.063 217 D CA 0.126 54.032 54.000 -0.157 0.000 0.847 217 D CB 0.318 41.059 40.800 -0.099 0.000 0.933 217 D HN 0.236 nan 8.370 nan 0.000 0.513 218 L N -0.443 120.560 121.223 -0.366 0.000 2.500 218 L HA 0.193 4.534 4.340 0.001 0.000 0.219 218 L C 0.453 176.831 176.870 -0.821 0.000 1.057 218 L CA 0.121 54.629 54.840 -0.554 0.000 0.854 218 L CB 0.296 42.162 42.059 -0.323 0.000 1.078 218 L HN -0.195 nan 8.230 nan 0.000 0.480 219 V N 1.709 121.317 119.914 -0.511 0.000 2.521 219 V HA 0.046 4.166 4.120 0.001 0.000 0.286 219 V C -0.192 175.662 176.094 -0.399 0.000 1.034 219 V CA 0.260 62.326 62.300 -0.390 0.000 1.045 219 V CB 0.069 31.781 31.823 -0.186 0.000 0.974 219 V HN -0.063 nan 8.190 nan 0.000 0.480 220 F N 2.439 122.302 119.950 -0.144 0.000 2.507 220 F HA 0.580 5.107 4.527 0.001 0.000 0.327 220 F C 0.484 176.234 175.800 -0.083 0.000 1.068 220 F CA -1.287 56.621 58.000 -0.154 0.000 0.965 220 F CB 1.352 40.211 39.000 -0.235 0.000 1.192 220 F HN 0.338 nan 8.300 nan 0.000 0.476 221 E N 1.075 121.369 120.200 0.157 0.000 2.151 221 E HA 0.196 4.546 4.350 0.001 0.000 0.275 221 E C 0.419 177.055 176.600 0.060 0.000 0.936 221 E CA -0.236 56.211 56.400 0.078 0.000 0.777 221 E CB 1.632 31.360 29.700 0.046 0.000 1.108 221 E HN 0.628 nan 8.360 nan 0.000 0.401 222 E N 1.412 121.647 120.200 0.058 0.000 3.995 222 E HA -0.258 4.092 4.350 0.001 0.000 0.268 222 E C -0.023 176.609 176.600 0.053 0.000 0.683 222 E CA 2.008 58.437 56.400 0.050 0.000 1.090 222 E CB -0.790 28.929 29.700 0.032 0.000 1.600 222 E HN 0.724 nan 8.360 nan 0.000 0.413 223 G N -2.140 106.683 108.800 0.040 0.000 2.704 223 G HA2 0.368 4.328 3.960 0.001 0.000 0.293 223 G HA3 0.368 4.328 3.960 0.001 0.000 0.293 223 G C -1.432 173.433 174.900 -0.058 0.000 1.421 223 G CA -0.266 44.852 45.100 0.030 0.000 0.870 223 G HN 0.221 nan 8.290 nan 0.000 0.492 224 W N 1.097 122.270 121.300 -0.212 0.000 2.231 224 W HA 0.366 5.026 4.660 0.000 0.000 0.341 224 W C 1.166 177.223 176.519 -0.770 0.000 1.298 224 W CA 2.116 59.166 57.345 -0.492 0.000 1.266 224 W CB 0.567 29.869 29.460 -0.263 0.000 1.172 224 W HN 1.661 nan 8.180 nan 0.000 0.568 225 G N 2.756 110.150 108.800 -2.343 0.000 2.396 225 G HA2 -0.331 3.629 3.960 0.001 0.000 0.242 225 G HA3 -0.331 3.629 3.960 0.001 0.000 0.242 225 G C 0.006 174.481 174.900 -0.709 0.000 1.069 225 G CA 0.272 44.567 45.100 -1.341 0.000 0.633 225 G HN 0.626 nan 8.290 nan 0.000 0.517 226 V N 3.573 123.190 119.914 -0.493 0.000 2.529 226 V HA 0.399 4.519 4.120 0.001 0.000 0.292 226 V C 1.160 177.268 176.094 0.023 0.000 1.028 226 V CA 0.023 62.232 62.300 -0.152 0.000 1.074 226 V CB 1.008 32.781 31.823 -0.082 0.000 0.958 226 V HN 0.433 nan 8.190 nan 0.000 0.481 227 R N 0.000 120.531 120.500 0.052 0.000 2.786 227 R HA 0.000 4.340 4.340 0.001 0.000 0.208 227 R CA 0.000 56.154 56.100 0.091 0.000 0.921 227 R CB 0.000 30.334 30.300 0.056 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535