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 2gme_1_A DATA FIRST_RESID 2 DATA SEQUENCE DSLSFGFPTF PSDQKNLIFQ GDAQIKNNAV QLTKTDSNGN PVASTVGRIL DATA SEQUENCE FSAQVHLWEK SSSRVANFQS QFSFSLKSPL SNGADGIAFF IAPPDTTIPS DATA SEQUENCE GSGGGLLGLF APXXXXXXXX NQVIAVEFDT FYXXXXNTWD PNYPHIGIDV DATA SEQUENCE NSIRSVKTVK WDRRDGQSLN VLVTFNPSTR NLDVVATYSD GTRYEVSYEV DATA SEQUENCE DVRSVLPEWV RVGFSAASGE QYQTHTLESW SFTSTLLY 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.314 176.300 0.023 0.000 2.045 2 D CA 0.000 54.018 54.000 0.031 0.000 0.868 2 D CB 0.000 40.804 40.800 0.006 0.000 0.688 3 S N 0.532 116.267 115.700 0.058 0.000 2.526 3 S HA 0.806 5.056 4.470 -0.367 0.000 0.293 3 S C -1.012 173.645 174.600 0.094 0.000 1.092 3 S CA -0.764 57.469 58.200 0.056 0.000 0.980 3 S CB 2.880 66.098 63.200 0.031 0.000 1.048 3 S HN 0.120 nan 8.310 nan 0.000 0.483 4 L N 1.773 123.059 121.223 0.106 0.000 2.526 4 L HA 0.818 4.938 4.340 -0.367 0.000 0.263 4 L C -1.073 175.855 176.870 0.095 0.000 0.943 4 L CA 0.191 55.124 54.840 0.154 0.000 0.859 4 L CB 2.092 44.305 42.059 0.257 0.000 1.313 4 L HN 1.150 nan 8.230 nan 0.000 0.406 5 S N 2.980 118.710 115.700 0.051 0.000 2.541 5 S HA 0.940 5.190 4.470 -0.367 0.000 0.271 5 S C -1.053 173.492 174.600 -0.092 0.000 1.133 5 S CA -0.606 57.520 58.200 -0.124 0.000 0.876 5 S CB 1.712 64.833 63.200 -0.132 0.000 1.105 5 S HN 0.968 nan 8.310 nan 0.000 0.470 6 F N -1.530 118.278 119.950 -0.236 0.000 2.678 6 F HA 0.935 5.240 4.527 -0.369 0.000 0.308 6 F C -0.418 175.153 175.800 -0.381 0.000 1.118 6 F CA -0.738 57.027 58.000 -0.391 0.000 0.959 6 F CB 1.162 39.735 39.000 -0.711 0.000 1.305 6 F HN 0.950 nan 8.300 nan 0.000 0.443 7 G N 1.172 109.872 108.800 -0.167 0.000 2.687 7 G HA2 0.619 4.359 3.960 -0.367 0.000 0.301 7 G HA3 0.619 4.359 3.960 -0.367 0.000 0.301 7 G C -2.357 172.412 174.900 -0.218 0.000 1.416 7 G CA -0.706 44.313 45.100 -0.135 0.000 1.005 7 G HN 0.517 nan 8.290 nan 0.000 0.509 8 F N 2.887 122.795 119.950 -0.070 0.000 2.359 8 F HA 0.355 4.664 4.527 -0.364 0.000 0.370 8 F C -1.657 173.989 175.800 -0.258 0.000 1.077 8 F CA -2.138 55.718 58.000 -0.240 0.000 1.136 8 F CB 2.712 41.365 39.000 -0.579 0.000 1.387 8 F HN 0.299 nan 8.300 nan 0.000 0.468 9 P HA -0.062 nan 4.420 nan 0.000 0.218 9 P C 0.284 177.567 177.300 -0.029 0.000 1.149 9 P CA 1.299 64.396 63.100 -0.005 0.000 0.817 9 P CB 0.259 31.958 31.700 -0.003 0.000 0.785 10 T N -5.311 109.190 114.554 -0.090 0.000 2.762 10 T HA 0.527 4.657 4.350 -0.367 0.000 0.301 10 T C -1.314 173.281 174.700 -0.174 0.000 1.299 10 T CA -0.718 61.347 62.100 -0.059 0.000 1.005 10 T CB 0.797 69.700 68.868 0.058 0.000 1.377 10 T HN -0.306 nan 8.240 nan 0.000 0.504 11 F N 1.387 121.455 119.950 0.197 0.000 2.453 11 F HA 0.482 4.788 4.527 -0.368 0.000 0.358 11 F C -2.567 173.338 175.800 0.175 0.000 1.129 11 F CA -2.117 56.010 58.000 0.212 0.000 1.200 11 F CB 1.141 40.221 39.000 0.134 0.000 1.431 11 F HN 0.296 nan 8.300 nan 0.000 0.503 12 P HA 0.012 nan 4.420 nan 0.000 0.271 12 P C 0.873 178.302 177.300 0.215 0.000 1.233 12 P CA 0.197 63.422 63.100 0.207 0.000 0.789 12 P CB 0.780 32.575 31.700 0.158 0.000 0.951 13 S N -0.273 115.515 115.700 0.146 0.000 2.474 13 S HA -0.141 4.109 4.470 -0.367 0.000 0.235 13 S C 0.858 175.527 174.600 0.116 0.000 0.997 13 S CA 0.936 59.203 58.200 0.112 0.000 0.949 13 S CB -0.964 62.271 63.200 0.060 0.000 0.766 13 S HN 0.569 nan 8.310 nan 0.000 0.517 14 D N 1.611 122.087 120.400 0.127 0.000 3.085 14 D HA 0.099 4.519 4.640 -0.367 0.000 0.243 14 D C -0.145 176.253 176.300 0.163 0.000 1.232 14 D CA -0.302 53.768 54.000 0.118 0.000 0.913 14 D CB -0.401 40.453 40.800 0.090 0.000 1.108 14 D HN 0.175 nan 8.370 nan 0.000 0.468 15 Q N 0.750 120.686 119.800 0.226 0.000 2.364 15 Q HA 0.118 4.237 4.340 -0.367 0.000 0.267 15 Q C 0.792 176.922 176.000 0.217 0.000 0.999 15 Q CA 0.167 56.147 55.803 0.296 0.000 0.886 15 Q CB 1.671 30.680 28.738 0.453 0.000 1.243 15 Q HN 0.236 nan 8.270 nan 0.000 0.415 16 K N 1.078 121.581 120.400 0.171 0.000 2.504 16 K HA 0.157 4.257 4.320 -0.367 0.000 0.203 16 K C 0.333 176.938 176.600 0.010 0.000 1.350 16 K CA 0.198 56.536 56.287 0.084 0.000 0.953 16 K CB 0.603 33.134 32.500 0.052 0.000 1.243 16 K HN 0.381 nan 8.250 nan 0.000 0.534 17 N N 1.068 119.765 118.700 -0.006 0.000 2.251 17 N HA 0.172 4.692 4.740 -0.367 0.000 0.217 17 N C -0.285 175.048 175.510 -0.294 0.000 1.124 17 N CA 0.106 53.014 53.050 -0.237 0.000 0.843 17 N CB 0.970 39.214 38.487 -0.404 0.000 1.024 17 N HN 0.078 nan 8.380 nan 0.000 0.501 18 L N 1.101 122.234 121.223 -0.149 0.000 2.322 18 L HA 0.533 4.653 4.340 -0.367 0.000 0.281 18 L C -0.002 176.631 176.870 -0.396 0.000 1.014 18 L CA -0.677 53.969 54.840 -0.323 0.000 0.815 18 L CB 2.154 43.881 42.059 -0.554 0.000 1.247 18 L HN -0.172 nan 8.230 nan 0.000 0.421 19 I N 3.093 123.452 120.570 -0.351 0.000 2.301 19 I HA 0.211 4.161 4.170 -0.367 0.000 0.292 19 I C -0.592 175.363 176.117 -0.271 0.000 1.046 19 I CA -0.164 61.009 61.300 -0.212 0.000 1.282 19 I CB 0.483 38.400 38.000 -0.139 0.000 1.409 19 I HN 0.327 nan 8.210 nan 0.000 0.484 20 F N 5.260 125.191 119.950 -0.031 0.000 2.404 20 F HA 0.394 4.700 4.527 -0.368 0.000 0.345 20 F C 0.522 176.302 175.800 -0.033 0.000 1.110 20 F CA -0.203 57.776 58.000 -0.035 0.000 1.130 20 F CB 0.912 39.890 39.000 -0.037 0.000 1.129 20 F HN 0.396 nan 8.300 nan 0.000 0.500 21 Q N 1.624 121.503 119.800 0.133 0.000 2.394 21 Q HA 0.606 4.726 4.340 -0.367 0.000 0.273 21 Q C 0.430 176.457 176.000 0.045 0.000 1.089 21 Q CA -0.592 55.248 55.803 0.062 0.000 0.812 21 Q CB 2.502 31.252 28.738 0.020 0.000 1.353 21 Q HN 0.892 nan 8.270 nan 0.000 0.438 22 G N 2.188 110.998 108.800 0.017 0.000 2.550 22 G HA2 -0.306 3.434 3.960 -0.367 0.000 0.277 22 G HA3 -0.306 3.434 3.960 -0.367 0.000 0.277 22 G C -0.081 174.821 174.900 0.003 0.000 1.190 22 G CA 0.332 45.431 45.100 -0.002 0.000 0.971 22 G HN 0.750 nan 8.290 nan 0.000 0.559 23 D N 1.901 122.297 120.400 -0.006 0.000 2.340 23 D HA 0.405 4.825 4.640 -0.367 0.000 0.220 23 D C 1.486 177.783 176.300 -0.005 0.000 1.039 23 D CA 0.883 54.875 54.000 -0.013 0.000 0.866 23 D CB -0.221 40.568 40.800 -0.018 0.000 0.913 23 D HN 0.885 nan 8.370 nan 0.000 0.523 24 A N 1.525 124.368 122.820 0.038 0.000 2.546 24 A HA 0.257 4.357 4.320 -0.367 0.000 0.243 24 A C 0.546 178.148 177.584 0.030 0.000 1.063 24 A CA 0.320 52.413 52.037 0.095 0.000 0.757 24 A CB 0.063 19.187 19.000 0.206 0.000 0.991 24 A HN 0.250 nan 8.150 nan 0.000 0.503 25 Q N 1.412 121.184 119.800 -0.046 0.000 2.633 25 Q HA 0.564 4.684 4.340 -0.367 0.000 0.289 25 Q C -1.519 174.402 176.000 -0.132 0.000 0.940 25 Q CA -1.084 54.547 55.803 -0.286 0.000 0.785 25 Q CB 0.789 29.375 28.738 -0.253 0.000 1.467 25 Q HN 0.416 nan 8.270 nan 0.000 0.401 26 I N 1.520 121.987 120.570 -0.171 0.000 2.395 26 I HA 0.431 4.381 4.170 -0.367 0.000 0.289 26 I C -0.376 175.734 176.117 -0.011 0.000 1.023 26 I CA -0.047 61.241 61.300 -0.019 0.000 1.350 26 I CB 0.543 38.574 38.000 0.051 0.000 1.409 26 I HN 0.619 nan 8.210 nan 0.000 0.507 27 K N 5.336 125.751 120.400 0.025 0.000 2.543 27 K HA 0.306 4.406 4.320 -0.367 0.000 0.255 27 K C -0.427 176.207 176.600 0.056 0.000 0.934 27 K CA -0.804 55.500 56.287 0.028 0.000 0.810 27 K CB 1.844 34.352 32.500 0.012 0.000 1.315 27 K HN 0.458 nan 8.250 nan 0.000 0.433 28 N N 2.165 120.900 118.700 0.058 0.000 2.735 28 N HA -0.205 4.314 4.740 -0.367 0.000 0.248 28 N C -1.046 174.523 175.510 0.099 0.000 1.083 28 N CA 1.207 54.298 53.050 0.069 0.000 0.703 28 N CB -1.211 37.313 38.487 0.061 0.000 1.005 28 N HN 0.953 nan 8.380 nan 0.000 0.550 29 N N -2.552 116.220 118.700 0.120 0.000 2.725 29 N HA -0.205 4.315 4.740 -0.367 0.000 0.249 29 N C -0.253 175.407 175.510 0.250 0.000 1.103 29 N CA 1.377 54.530 53.050 0.172 0.000 0.707 29 N CB -0.917 37.653 38.487 0.138 0.000 1.043 29 N HN 0.789 nan 8.380 nan 0.000 0.553 30 A N -1.323 121.630 122.820 0.222 0.000 2.566 30 A HA 0.759 4.859 4.320 -0.367 0.000 0.292 30 A C -0.530 177.094 177.584 0.068 0.000 1.112 30 A CA -0.596 51.586 52.037 0.241 0.000 0.707 30 A CB 1.523 20.623 19.000 0.167 0.000 1.302 30 A HN 0.055 nan 8.150 nan 0.000 0.409 31 V N 2.547 122.364 119.914 -0.162 0.000 2.408 31 V HA 0.245 4.145 4.120 -0.367 0.000 0.267 31 V C -0.436 175.591 176.094 -0.112 0.000 1.047 31 V CA -0.300 61.853 62.300 -0.245 0.000 0.937 31 V CB 1.048 32.511 31.823 -0.599 0.000 0.999 31 V HN 0.750 nan 8.190 nan 0.000 0.472 32 Q N 5.180 124.959 119.800 -0.036 0.000 2.441 32 Q HA 0.360 4.480 4.340 -0.367 0.000 0.234 32 Q C 0.865 176.865 176.000 0.001 0.000 1.078 32 Q CA -0.143 55.659 55.803 -0.001 0.000 0.907 32 Q CB 1.422 30.167 28.738 0.011 0.000 1.269 32 Q HN 0.692 nan 8.270 nan 0.000 0.502 33 L N 0.816 122.036 121.223 -0.006 0.000 2.046 33 L HA -0.121 3.999 4.340 -0.367 0.000 0.208 33 L C 1.182 178.051 176.870 -0.002 0.000 1.077 33 L CA 1.256 56.086 54.840 -0.017 0.000 0.747 33 L CB -0.273 41.751 42.059 -0.058 0.000 0.896 33 L HN 0.471 nan 8.230 nan 0.000 0.432 34 T N -2.495 112.088 114.554 0.048 0.000 2.929 34 T HA 0.266 4.396 4.350 -0.367 0.000 0.284 34 T C -0.219 174.513 174.700 0.054 0.000 1.014 34 T CA -0.921 61.213 62.100 0.058 0.000 1.051 34 T CB 2.157 71.119 68.868 0.157 0.000 1.028 34 T HN -0.032 nan 8.240 nan 0.000 0.485 35 K N 1.325 121.741 120.400 0.027 0.000 2.436 35 K HA 0.284 4.384 4.320 -0.367 0.000 0.275 35 K C -0.033 176.575 176.600 0.012 0.000 0.999 35 K CA -0.153 56.138 56.287 0.006 0.000 0.980 35 K CB 0.101 32.592 32.500 -0.015 0.000 0.919 35 K HN 0.928 nan 8.250 nan 0.000 0.484 36 T N 0.467 115.022 114.554 0.002 0.000 2.907 36 T HA 0.314 4.443 4.350 -0.367 0.000 0.292 36 T C -0.504 174.188 174.700 -0.013 0.000 1.043 36 T CA -1.076 61.026 62.100 0.004 0.000 1.003 36 T CB 1.461 70.340 68.868 0.018 0.000 1.084 36 T HN 0.659 nan 8.240 nan 0.000 0.483 37 D N 0.823 121.213 120.400 -0.016 0.000 2.469 37 D HA 0.334 4.754 4.640 -0.367 0.000 0.278 37 D C 1.382 177.676 176.300 -0.011 0.000 1.231 37 D CA -0.671 53.316 54.000 -0.021 0.000 1.075 37 D CB -0.228 40.555 40.800 -0.028 0.000 1.121 37 D HN 0.347 nan 8.370 nan 0.000 0.571 38 S N -0.993 114.700 115.700 -0.011 0.000 2.419 38 S HA -0.130 4.119 4.470 -0.367 0.000 0.235 38 S C 1.221 175.822 174.600 0.000 0.000 1.019 38 S CA 0.842 59.038 58.200 -0.006 0.000 0.982 38 S CB -0.520 62.676 63.200 -0.007 0.000 0.789 38 S HN 0.433 nan 8.310 nan 0.000 0.490 39 N N 0.299 119.000 118.700 0.003 0.000 2.336 39 N HA 0.134 4.654 4.740 -0.367 0.000 0.189 39 N C 1.216 176.735 175.510 0.015 0.000 1.113 39 N CA 0.783 53.839 53.050 0.010 0.000 0.858 39 N CB 0.618 39.112 38.487 0.012 0.000 0.970 39 N HN 0.518 nan 8.380 nan 0.000 0.471 40 G N 0.938 109.746 108.800 0.014 0.000 2.157 40 G HA2 -0.232 3.507 3.960 -0.367 0.000 0.248 40 G HA3 -0.232 3.507 3.960 -0.367 0.000 0.248 40 G C -0.114 174.805 174.900 0.030 0.000 0.979 40 G CA -0.400 44.712 45.100 0.021 0.000 0.650 40 G HN 0.262 nan 8.290 nan 0.000 0.529 41 N N 1.983 120.701 118.700 0.029 0.000 2.529 41 N HA 0.397 4.917 4.740 -0.367 0.000 0.278 41 N C -2.223 173.316 175.510 0.048 0.000 1.146 41 N CA -0.996 52.084 53.050 0.049 0.000 0.980 41 N CB 1.585 40.102 38.487 0.050 0.000 1.124 41 N HN 0.225 nan 8.380 nan 0.000 0.458 42 P HA 0.047 nan 4.420 nan 0.000 0.272 42 P C -0.369 176.907 177.300 -0.040 0.000 1.223 42 P CA -0.230 62.940 63.100 0.117 0.000 0.784 42 P CB 0.943 32.793 31.700 0.249 0.000 0.923 43 V N -1.644 118.184 119.914 -0.144 0.000 3.001 43 V HA 0.872 4.772 4.120 -0.367 0.000 0.314 43 V C -0.168 175.712 176.094 -0.356 0.000 1.099 43 V CA -1.369 60.687 62.300 -0.407 0.000 0.989 43 V CB 1.258 32.952 31.823 -0.216 0.000 1.040 43 V HN 0.724 nan 8.190 nan 0.000 0.434 44 A N 1.246 123.790 122.820 -0.460 0.000 2.313 44 A HA 0.660 4.760 4.320 -0.367 0.000 0.261 44 A C 0.840 178.398 177.584 -0.042 0.000 1.090 44 A CA 0.358 52.320 52.037 -0.124 0.000 0.807 44 A CB 0.363 19.329 19.000 -0.057 0.000 1.055 44 A HN 2.527 nan 8.150 nan 0.000 0.492 45 S N -0.994 114.720 115.700 0.022 0.000 3.572 45 S HA -0.126 4.124 4.470 -0.367 0.000 0.394 45 S C -0.066 174.532 174.600 -0.003 0.000 0.923 45 S CA 1.062 59.269 58.200 0.010 0.000 1.291 45 S CB -1.485 61.714 63.200 -0.003 0.000 0.914 45 S HN 2.272 nan 8.310 nan 0.000 0.545 46 T N 1.859 116.417 114.554 0.006 0.000 2.916 46 T HA 0.708 4.837 4.350 -0.367 0.000 0.305 46 T C -0.930 173.757 174.700 -0.023 0.000 1.119 46 T CA -0.068 62.027 62.100 -0.007 0.000 1.008 46 T CB 1.817 70.686 68.868 0.001 0.000 1.129 46 T HN 0.679 nan 8.240 nan 0.000 0.480 47 V N 2.308 122.199 119.914 -0.038 0.000 2.888 47 V HA 0.951 4.850 4.120 -0.367 0.000 0.309 47 V C 0.338 176.397 176.094 -0.059 0.000 1.114 47 V CA -0.458 61.802 62.300 -0.067 0.000 0.940 47 V CB 2.008 33.791 31.823 -0.067 0.000 1.021 47 V HN 1.274 nan 8.190 nan 0.000 0.426 48 G N 3.140 111.893 108.800 -0.078 0.000 2.720 48 G HA2 0.797 4.537 3.960 -0.367 0.000 0.295 48 G HA3 0.797 4.537 3.960 -0.367 0.000 0.295 48 G C -1.628 173.240 174.900 -0.053 0.000 1.437 48 G CA -0.809 44.266 45.100 -0.043 0.000 0.886 48 G HN 0.629 nan 8.290 nan 0.000 0.509 49 R N -0.280 120.213 120.500 -0.013 0.000 2.764 49 R HA 0.723 4.843 4.340 -0.367 0.000 0.270 49 R C -0.912 175.390 176.300 0.002 0.000 1.014 49 R CA -0.975 55.128 56.100 0.004 0.000 0.904 49 R CB 2.399 32.709 30.300 0.016 0.000 1.236 49 R HN 0.763 nan 8.270 nan 0.000 0.466 50 I N -1.470 119.087 120.570 -0.022 0.000 2.865 50 I HA 0.669 4.618 4.170 -0.367 0.000 0.302 50 I C -1.354 174.698 176.117 -0.108 0.000 1.140 50 I CA -1.214 59.988 61.300 -0.163 0.000 1.021 50 I CB 2.291 40.098 38.000 -0.322 0.000 1.233 50 I HN 0.368 nan 8.210 nan 0.000 0.427 51 L N 3.674 124.816 121.223 -0.135 0.000 2.422 51 L HA 0.502 4.622 4.340 -0.367 0.000 0.264 51 L C -0.991 175.885 176.870 0.010 0.000 0.984 51 L CA -0.611 54.176 54.840 -0.089 0.000 0.819 51 L CB 2.521 44.498 42.059 -0.137 0.000 1.330 51 L HN 0.559 nan 8.230 nan 0.000 0.410 52 F N 0.907 120.858 119.950 0.001 0.000 2.429 52 F HA 0.122 4.428 4.527 -0.368 0.000 0.348 52 F C 1.546 177.263 175.800 -0.139 0.000 1.109 52 F CA 0.337 58.272 58.000 -0.108 0.000 1.232 52 F CB 1.556 40.349 39.000 -0.344 0.000 1.157 52 F HN 0.659 nan 8.300 nan 0.000 0.564 53 S N 4.051 119.246 115.700 -0.841 0.000 2.368 53 S HA 0.002 4.252 4.470 -0.367 0.000 0.225 53 S C 1.036 175.418 174.600 -0.362 0.000 1.030 53 S CA 0.425 58.306 58.200 -0.531 0.000 0.999 53 S CB -0.842 62.045 63.200 -0.521 0.000 0.844 53 S HN 0.826 nan 8.310 nan 0.000 0.459 54 A N 2.170 124.735 122.820 -0.425 0.000 2.450 54 A HA 0.375 4.474 4.320 -0.367 0.000 0.255 54 A C 0.239 177.923 177.584 0.166 0.000 1.096 54 A CA -0.475 51.561 52.037 -0.001 0.000 0.778 54 A CB 0.015 19.148 19.000 0.222 0.000 1.031 54 A HN 0.609 nan 8.150 nan 0.000 0.494 55 Q N 0.824 120.715 119.800 0.151 0.000 2.340 55 Q HA 0.416 4.536 4.340 -0.367 0.000 0.249 55 Q C -0.668 175.571 176.000 0.400 0.000 0.957 55 Q CA -0.324 55.623 55.803 0.240 0.000 0.882 55 Q CB 1.389 30.256 28.738 0.214 0.000 1.235 55 Q HN 0.528 nan 8.270 nan 0.000 0.439 56 V N 1.717 121.813 119.914 0.304 0.000 2.427 56 V HA 0.101 4.001 4.120 -0.367 0.000 0.286 56 V C -0.324 175.779 176.094 0.016 0.000 1.034 56 V CA -0.534 61.891 62.300 0.208 0.000 0.893 56 V CB 1.172 33.077 31.823 0.136 0.000 0.982 56 V HN 0.739 nan 8.190 nan 0.000 0.452 57 H N 4.079 122.863 119.070 -0.477 0.000 2.969 57 H HA 0.183 4.518 4.556 -0.368 0.000 0.269 57 H C 0.802 175.859 175.328 -0.452 0.000 1.223 57 H CA -0.705 54.686 56.048 -1.095 0.000 1.400 57 H CB 1.002 29.850 29.762 -1.523 0.000 1.500 57 H HN 0.636 nan 8.280 nan 0.000 0.486 58 L N 7.049 128.199 121.223 -0.122 0.000 2.109 58 L HA 0.010 4.130 4.340 -0.367 0.000 0.207 58 L C -0.057 176.915 176.870 0.169 0.000 1.086 58 L CA 0.941 55.829 54.840 0.080 0.000 0.760 58 L CB 0.012 42.181 42.059 0.184 0.000 0.910 58 L HN 0.631 nan 8.230 nan 0.000 0.437 59 W N -1.313 119.869 121.300 -0.197 0.000 3.146 59 W HA 0.511 4.951 4.660 -0.368 0.000 0.319 59 W C -1.286 175.053 176.519 -0.300 0.000 1.258 59 W CA -0.964 56.253 57.345 -0.214 0.000 1.189 59 W CB 0.595 30.017 29.460 -0.064 0.000 1.412 59 W HN -0.067 nan 8.180 nan 0.000 0.567 60 E N 2.207 122.318 120.200 -0.148 0.000 2.265 60 E HA 0.156 4.285 4.350 -0.367 0.000 0.262 60 E C 0.492 177.119 176.600 0.047 0.000 0.889 60 E CA -0.329 55.937 56.400 -0.224 0.000 0.789 60 E CB 2.609 32.105 29.700 -0.340 0.000 1.221 60 E HN 0.547 nan 8.360 nan 0.000 0.414 61 K N 2.111 122.545 120.400 0.056 0.000 2.026 61 K HA -0.150 3.950 4.320 -0.367 0.000 0.208 61 K C 1.781 178.462 176.600 0.136 0.000 1.048 61 K CA 2.058 58.477 56.287 0.220 0.000 0.929 61 K CB -0.001 32.636 32.500 0.229 0.000 0.713 61 K HN 0.502 nan 8.250 nan 0.000 0.439 62 S N 0.225 115.976 115.700 0.085 0.000 2.387 62 S HA -0.165 4.085 4.470 -0.367 0.000 0.230 62 S C 1.896 176.555 174.600 0.099 0.000 1.035 62 S CA 1.725 59.976 58.200 0.085 0.000 1.014 62 S CB -0.480 62.765 63.200 0.074 0.000 0.836 62 S HN 0.439 nan 8.310 nan 0.000 0.466 63 S N -0.095 115.657 115.700 0.088 0.000 2.540 63 S HA 0.369 4.619 4.470 -0.367 0.000 0.218 63 S C 0.715 175.402 174.600 0.145 0.000 0.977 63 S CA 0.432 58.710 58.200 0.130 0.000 0.918 63 S CB -0.159 63.073 63.200 0.053 0.000 0.806 63 S HN 0.923 nan 8.310 nan 0.000 0.496 64 S N 0.977 116.748 115.700 0.119 0.000 3.682 64 S HA -0.182 4.067 4.470 -0.367 0.000 0.354 64 S C -0.025 174.622 174.600 0.077 0.000 1.034 64 S CA 0.320 58.598 58.200 0.130 0.000 1.084 64 S CB -1.405 61.882 63.200 0.145 0.000 0.903 64 S HN 0.783 nan 8.310 nan 0.000 0.470 65 R N -0.053 120.442 120.500 -0.008 0.000 2.778 65 R HA 0.790 4.910 4.340 -0.367 0.000 0.277 65 R C -0.744 175.558 176.300 0.002 0.000 0.977 65 R CA -0.824 55.205 56.100 -0.117 0.000 0.950 65 R CB 2.006 32.081 30.300 -0.377 0.000 1.165 65 R HN 0.165 nan 8.270 nan 0.000 0.474 66 V N 1.241 121.163 119.914 0.014 0.000 2.760 66 V HA 0.469 4.369 4.120 -0.367 0.000 0.309 66 V C -0.271 175.886 176.094 0.104 0.000 1.077 66 V CA -1.068 61.308 62.300 0.127 0.000 0.910 66 V CB 1.902 33.827 31.823 0.169 0.000 1.008 66 V HN 0.967 nan 8.190 nan 0.000 0.424 67 A N 3.124 126.047 122.820 0.172 0.000 2.407 67 A HA 0.484 4.584 4.320 -0.367 0.000 0.248 67 A C 0.171 177.917 177.584 0.270 0.000 1.082 67 A CA -0.129 52.018 52.037 0.184 0.000 0.785 67 A CB 0.180 19.311 19.000 0.218 0.000 1.020 67 A HN 0.823 nan 8.150 nan 0.000 0.489 68 N N 1.176 119.953 118.700 0.128 0.000 2.425 68 N HA 0.563 5.083 4.740 -0.367 0.000 0.268 68 N C -1.371 174.187 175.510 0.079 0.000 0.991 68 N CA -0.227 52.832 53.050 0.015 0.000 0.931 68 N CB 0.707 39.152 38.487 -0.070 0.000 1.130 68 N HN 0.501 nan 8.380 nan 0.000 0.493 69 F N 0.694 120.672 119.950 0.046 0.000 2.613 69 F HA 0.595 4.898 4.527 -0.373 0.000 0.314 69 F C -1.048 174.660 175.800 -0.153 0.000 1.075 69 F CA -0.904 57.018 58.000 -0.129 0.000 0.945 69 F CB 1.293 40.240 39.000 -0.088 0.000 1.310 69 F HN 0.259 nan 8.300 nan 0.000 0.467 70 Q N 1.090 120.833 119.800 -0.095 0.000 2.359 70 Q HA 0.569 4.689 4.340 -0.367 0.000 0.274 70 Q C -1.597 174.331 176.000 -0.120 0.000 1.074 70 Q CA -1.171 54.589 55.803 -0.073 0.000 0.810 70 Q CB 2.478 31.138 28.738 -0.130 0.000 1.342 70 Q HN 0.818 nan 8.270 nan 0.000 0.427 71 S N 1.895 117.661 115.700 0.111 0.000 2.779 71 S HA 0.267 4.517 4.470 -0.367 0.000 0.293 71 S C -1.488 173.262 174.600 0.251 0.000 1.150 71 S CA -0.421 57.941 58.200 0.271 0.000 1.057 71 S CB 1.086 64.361 63.200 0.125 0.000 1.021 71 S HN 0.575 nan 8.310 nan 0.000 0.485 72 Q N 4.313 124.308 119.800 0.324 0.000 2.316 72 Q HA 0.753 4.873 4.340 -0.367 0.000 0.264 72 Q C -1.304 174.977 176.000 0.468 0.000 0.987 72 Q CA -0.766 55.149 55.803 0.187 0.000 0.852 72 Q CB 0.955 29.743 28.738 0.083 0.000 1.287 72 Q HN 0.699 nan 8.270 nan 0.000 0.448 73 F N -0.309 119.777 119.950 0.227 0.000 2.713 73 F HA 0.705 4.996 4.527 -0.393 0.000 0.311 73 F C -1.466 174.394 175.800 0.100 0.000 1.141 73 F CA -0.999 57.137 58.000 0.226 0.000 0.939 73 F CB 1.116 40.248 39.000 0.221 0.000 1.325 73 F HN 0.391 nan 8.300 nan 0.000 0.453 74 S N 1.289 117.181 115.700 0.321 0.000 2.538 74 S HA 0.907 5.157 4.470 -0.367 0.000 0.288 74 S C -1.270 173.461 174.600 0.219 0.000 1.108 74 S CA -0.605 57.669 58.200 0.124 0.000 0.971 74 S CB 1.818 65.050 63.200 0.053 0.000 1.041 74 S HN 1.375 nan 8.310 nan 0.000 0.483 75 F N -0.539 119.438 119.950 0.045 0.000 2.643 75 F HA 0.916 5.201 4.527 -0.404 0.000 0.314 75 F C -0.779 175.049 175.800 0.047 0.000 1.096 75 F CA -0.805 57.207 58.000 0.020 0.000 0.953 75 F CB 1.377 40.358 39.000 -0.030 0.000 1.345 75 F HN 0.802 nan 8.300 nan 0.000 0.468 76 S N 1.554 117.414 115.700 0.268 0.000 2.549 76 S HA 0.850 5.100 4.470 -0.367 0.000 0.280 76 S C -1.643 173.105 174.600 0.247 0.000 1.109 76 S CA -0.868 57.439 58.200 0.179 0.000 0.905 76 S CB 1.801 65.059 63.200 0.096 0.000 1.081 76 S HN 0.877 nan 8.310 nan 0.000 0.477 77 L N 1.734 123.076 121.223 0.199 0.000 2.362 77 L HA 0.653 4.773 4.340 -0.367 0.000 0.275 77 L C -0.431 176.458 176.870 0.032 0.000 0.998 77 L CA -0.651 54.242 54.840 0.088 0.000 0.820 77 L CB 1.950 44.080 42.059 0.118 0.000 1.270 77 L HN 0.659 nan 8.230 nan 0.000 0.415 78 K N 1.960 122.357 120.400 -0.005 0.000 2.427 78 K HA 0.715 4.814 4.320 -0.367 0.000 0.252 78 K C -1.146 175.449 176.600 -0.008 0.000 0.931 78 K CA -0.573 55.714 56.287 -0.000 0.000 0.793 78 K CB 2.644 35.155 32.500 0.019 0.000 1.211 78 K HN 0.508 nan 8.250 nan 0.000 0.426 79 S N 1.696 117.385 115.700 -0.019 0.000 2.533 79 S HA 0.395 4.645 4.470 -0.367 0.000 0.271 79 S C -2.264 172.313 174.600 -0.038 0.000 1.143 79 S CA -1.170 57.010 58.200 -0.033 0.000 0.891 79 S CB 1.349 64.487 63.200 -0.104 0.000 1.105 79 S HN 0.495 nan 8.310 nan 0.000 0.468 80 P HA 0.150 nan 4.420 nan 0.000 0.231 80 P C 0.196 177.462 177.300 -0.057 0.000 1.168 80 P CA 0.264 63.358 63.100 -0.010 0.000 0.779 80 P CB 0.115 31.844 31.700 0.049 0.000 0.844 81 L N -0.464 120.676 121.223 -0.137 0.000 2.439 81 L HA 0.239 4.359 4.340 -0.367 0.000 0.259 81 L C 1.841 178.644 176.870 -0.112 0.000 1.129 81 L CA -0.287 54.459 54.840 -0.158 0.000 0.803 81 L CB 0.479 42.360 42.059 -0.297 0.000 1.161 81 L HN -0.177 nan 8.230 nan 0.000 0.462 82 S N 0.197 115.845 115.700 -0.087 0.000 2.556 82 S HA 0.042 4.292 4.470 -0.367 0.000 0.216 82 S C 0.572 175.133 174.600 -0.065 0.000 0.970 82 S CA -0.157 58.003 58.200 -0.065 0.000 0.912 82 S CB -0.256 62.916 63.200 -0.047 0.000 0.790 82 S HN 0.802 nan 8.310 nan 0.000 0.504 83 N N 0.814 119.466 118.700 -0.080 0.000 2.642 83 N HA 0.219 4.739 4.740 -0.367 0.000 0.308 83 N C 0.189 175.653 175.510 -0.076 0.000 1.914 83 N CA -0.353 52.661 53.050 -0.059 0.000 0.893 83 N CB -0.053 38.411 38.487 -0.039 0.000 1.322 83 N HN 0.139 nan 8.380 nan 0.000 0.490 84 G N 0.043 108.789 108.800 -0.090 0.000 2.391 84 G HA2 0.435 4.175 3.960 -0.367 0.000 0.234 84 G HA3 0.435 4.175 3.960 -0.367 0.000 0.234 84 G C -0.351 174.544 174.900 -0.007 0.000 1.284 84 G CA 0.252 45.298 45.100 -0.089 0.000 0.873 84 G HN 0.680 nan 8.290 nan 0.000 0.549 85 A N 1.309 124.153 122.820 0.039 0.000 2.593 85 A HA 0.709 4.809 4.320 -0.367 0.000 0.290 85 A C 0.253 177.987 177.584 0.250 0.000 1.126 85 A CA -0.531 51.582 52.037 0.127 0.000 0.695 85 A CB 1.333 20.390 19.000 0.096 0.000 1.290 85 A HN 0.510 nan 8.150 nan 0.000 0.414 86 D N -0.477 120.089 120.400 0.275 0.000 2.455 86 D HA 0.390 4.810 4.640 -0.367 0.000 0.228 86 D C 0.715 177.135 176.300 0.200 0.000 1.070 86 D CA 1.499 55.605 54.000 0.177 0.000 0.881 86 D CB 1.343 42.200 40.800 0.096 0.000 1.087 86 D HN 1.121 nan 8.370 nan 0.000 0.498 87 G N 0.877 109.855 108.800 0.297 0.000 2.350 87 G HA2 0.258 3.998 3.960 -0.367 0.000 0.304 87 G HA3 0.258 3.998 3.960 -0.367 0.000 0.304 87 G C -2.029 172.899 174.900 0.046 0.000 1.421 87 G CA -0.811 44.425 45.100 0.226 0.000 0.934 87 G HN 0.073 nan 8.290 nan 0.000 0.632 88 I N 0.041 120.631 120.570 0.034 0.000 2.689 88 I HA 0.855 4.805 4.170 -0.367 0.000 0.299 88 I C -0.198 175.900 176.117 -0.032 0.000 1.059 88 I CA -1.059 60.170 61.300 -0.117 0.000 1.055 88 I CB 1.961 39.764 38.000 -0.328 0.000 1.243 88 I HN 1.367 nan 8.210 nan 0.000 0.425 89 A N 5.698 128.510 122.820 -0.013 0.000 2.515 89 A HA 0.625 4.725 4.320 -0.367 0.000 0.298 89 A C -1.711 175.918 177.584 0.076 0.000 1.059 89 A CA -0.428 51.657 52.037 0.080 0.000 0.698 89 A CB 1.282 20.268 19.000 -0.023 0.000 1.289 89 A HN 0.625 nan 8.150 nan 0.000 0.404 90 F N 3.065 122.969 119.950 -0.077 0.000 2.404 90 F HA 0.781 5.079 4.527 -0.382 0.000 0.339 90 F C -0.860 174.865 175.800 -0.126 0.000 1.105 90 F CA -1.489 56.205 58.000 -0.511 0.000 1.087 90 F CB 0.817 39.554 39.000 -0.438 0.000 1.143 90 F HN 0.600 nan 8.300 nan 0.000 0.491 91 F N 5.044 124.198 119.950 -1.327 0.000 2.643 91 F HA 0.797 5.102 4.527 -0.370 0.000 0.314 91 F C -2.014 173.211 175.800 -0.958 0.000 1.096 91 F CA -2.145 55.294 58.000 -0.934 0.000 0.953 91 F CB 0.977 39.657 39.000 -0.533 0.000 1.345 91 F HN 0.295 nan 8.300 nan 0.000 0.468 92 I N 2.192 122.415 120.570 -0.579 0.000 2.466 92 I HA 0.831 4.781 4.170 -0.367 0.000 0.289 92 I C -0.410 175.567 176.117 -0.233 0.000 1.026 92 I CA -0.855 60.147 61.300 -0.497 0.000 1.078 92 I CB 1.530 39.327 38.000 -0.338 0.000 1.249 92 I HN 1.061 nan 8.210 nan 0.000 0.429 93 A N 6.771 129.456 122.820 -0.225 0.000 2.588 93 A HA 0.857 4.956 4.320 -0.367 0.000 0.290 93 A C -2.988 174.567 177.584 -0.048 0.000 1.136 93 A CA -1.591 50.410 52.037 -0.061 0.000 0.681 93 A CB 1.408 20.451 19.000 0.072 0.000 1.282 93 A HN 0.381 nan 8.150 nan 0.000 0.421 94 P HA 0.186 nan 4.420 nan 0.000 0.267 94 P C -2.000 175.293 177.300 -0.012 0.000 1.200 94 P CA -0.592 62.514 63.100 0.010 0.000 0.772 94 P CB 0.281 31.991 31.700 0.017 0.000 0.855 95 P HA -0.212 nan 4.420 nan 0.000 0.216 95 P C 0.624 177.900 177.300 -0.038 0.000 1.150 95 P CA 1.615 64.699 63.100 -0.027 0.000 0.843 95 P CB -0.221 31.466 31.700 -0.022 0.000 0.787 96 D N -2.486 117.897 120.400 -0.030 0.000 2.319 96 D HA -0.017 4.403 4.640 -0.367 0.000 0.230 96 D C 0.281 176.568 176.300 -0.022 0.000 1.094 96 D CA 0.098 54.080 54.000 -0.030 0.000 0.856 96 D CB -1.384 39.399 40.800 -0.030 0.000 0.915 96 D HN -0.012 nan 8.370 nan 0.000 0.517 97 T N 0.562 115.109 114.554 -0.012 0.000 2.933 97 T HA 0.267 4.397 4.350 -0.367 0.000 0.306 97 T C 0.183 174.883 174.700 -0.000 0.000 1.045 97 T CA 0.416 62.518 62.100 0.003 0.000 1.143 97 T CB 0.247 69.147 68.868 0.053 0.000 1.003 97 T HN 0.436 nan 8.240 nan 0.000 0.540 98 T N 2.450 116.992 114.554 -0.020 0.000 2.887 98 T HA 0.584 4.714 4.350 -0.367 0.000 0.292 98 T C 0.065 174.728 174.700 -0.061 0.000 1.087 98 T CA -1.033 61.049 62.100 -0.029 0.000 1.009 98 T CB 0.745 69.596 68.868 -0.028 0.000 1.203 98 T HN 0.566 nan 8.240 nan 0.000 0.518 99 I N 2.579 123.109 120.570 -0.066 0.000 2.587 99 I HA 0.195 4.145 4.170 -0.367 0.000 0.284 99 I C -2.041 174.028 176.117 -0.080 0.000 1.134 99 I CA -1.553 59.690 61.300 -0.096 0.000 1.410 99 I CB 0.141 38.094 38.000 -0.078 0.000 1.392 99 I HN 0.467 nan 8.210 nan 0.000 0.545 100 P HA 0.012 nan 4.420 nan 0.000 0.269 100 P C -0.291 176.983 177.300 -0.044 0.000 1.209 100 P CA -0.212 62.849 63.100 -0.065 0.000 0.776 100 P CB 0.639 32.296 31.700 -0.072 0.000 0.876 101 S N 2.106 117.788 115.700 -0.028 0.000 2.537 101 S HA 0.340 4.590 4.470 -0.367 0.000 0.286 101 S C 1.323 175.916 174.600 -0.013 0.000 1.299 101 S CA 0.802 58.990 58.200 -0.020 0.000 1.067 101 S CB -1.147 62.044 63.200 -0.014 0.000 0.864 101 S HN 0.892 nan 8.310 nan 0.000 0.494 102 G N 3.196 111.989 108.800 -0.012 0.000 2.176 102 G HA2 -0.263 3.477 3.960 -0.367 0.000 0.252 102 G HA3 -0.263 3.477 3.960 -0.367 0.000 0.252 102 G C 0.436 175.336 174.900 0.001 0.000 1.024 102 G CA 0.551 45.649 45.100 -0.004 0.000 0.755 102 G HN 1.536 nan 8.290 nan 0.000 0.507 103 S N -0.528 115.165 115.700 -0.011 0.000 2.685 103 S HA 0.567 4.817 4.470 -0.367 0.000 0.240 103 S C 1.313 175.906 174.600 -0.012 0.000 0.967 103 S CA 0.506 58.702 58.200 -0.007 0.000 1.009 103 S CB 0.685 63.861 63.200 -0.041 0.000 0.776 103 S HN 1.416 nan 8.310 nan 0.000 0.467 104 G N 0.420 109.216 108.800 -0.007 0.000 2.621 104 G HA2 0.520 4.260 3.960 -0.367 0.000 0.271 104 G HA3 0.520 4.260 3.960 -0.367 0.000 0.271 104 G C 0.870 175.775 174.900 0.009 0.000 1.236 104 G CA -0.111 44.984 45.100 -0.008 0.000 0.958 104 G HN 1.107 nan 8.290 nan 0.000 0.512 105 G N -0.324 108.484 108.800 0.013 0.000 2.611 105 G HA2 -0.025 3.715 3.960 -0.367 0.000 0.301 105 G HA3 -0.025 3.715 3.960 -0.367 0.000 0.301 105 G C 1.565 176.484 174.900 0.032 0.000 1.233 105 G CA 1.009 46.129 45.100 0.033 0.000 0.993 105 G HN 1.848 nan 8.290 nan 0.000 0.553 106 G N -0.174 108.655 108.800 0.047 0.000 2.586 106 G HA2 0.168 3.907 3.960 -0.367 0.000 0.215 106 G HA3 0.168 3.907 3.960 -0.367 0.000 0.215 106 G C 1.657 176.582 174.900 0.042 0.000 1.128 106 G CA 1.196 46.327 45.100 0.052 0.000 0.774 106 G HN 0.698 nan 8.290 nan 0.000 0.543 107 L N -0.368 120.885 121.223 0.050 0.000 2.554 107 L HA 0.265 4.385 4.340 -0.367 0.000 0.226 107 L C 1.356 178.297 176.870 0.118 0.000 1.137 107 L CA -0.070 54.832 54.840 0.105 0.000 0.863 107 L CB -0.147 41.969 42.059 0.095 0.000 0.985 107 L HN 0.153 nan 8.230 nan 0.000 0.451 108 L N -0.045 121.189 121.223 0.019 0.000 4.668 108 L HA -0.339 3.781 4.340 -0.367 0.000 0.439 108 L C 1.221 178.006 176.870 -0.143 0.000 1.120 108 L CA 0.462 55.265 54.840 -0.063 0.000 0.961 108 L CB -2.429 39.604 42.059 -0.043 0.000 1.918 108 L HN 0.550 nan 8.230 nan 0.000 0.926 109 G N -1.088 107.639 108.800 -0.120 0.000 2.143 109 G HA2 -0.314 3.426 3.960 -0.367 0.000 0.249 109 G HA3 -0.314 3.426 3.960 -0.367 0.000 0.249 109 G C 0.566 175.276 174.900 -0.318 0.000 0.981 109 G CA 0.426 45.416 45.100 -0.184 0.000 0.665 109 G HN 0.380 nan 8.290 nan 0.000 0.528 110 L N -1.850 119.150 121.223 -0.372 0.000 2.577 110 L HA 0.468 4.588 4.340 -0.367 0.000 0.225 110 L C 0.564 176.943 176.870 -0.819 0.000 1.053 110 L CA 0.204 54.593 54.840 -0.752 0.000 0.866 110 L CB 0.206 41.627 42.059 -1.064 0.000 1.132 110 L HN 0.136 nan 8.230 nan 0.000 0.486 111 F N 0.154 120.013 119.950 -0.152 0.000 2.508 111 F HA 0.644 4.944 4.527 -0.377 0.000 0.325 111 F C 0.519 176.278 175.800 -0.070 0.000 1.090 111 F CA -1.132 56.810 58.000 -0.096 0.000 0.945 111 F CB 1.039 39.996 39.000 -0.071 0.000 1.156 111 F HN -0.240 nan 8.300 nan 0.000 0.463 112 A N 2.974 125.858 122.820 0.107 0.000 2.322 112 A HA 0.725 4.825 4.320 -0.367 0.000 0.269 112 A C -2.201 175.426 177.584 0.071 0.000 1.094 112 A CA -1.326 50.744 52.037 0.055 0.000 0.807 112 A CB -0.264 18.751 19.000 0.026 0.000 1.047 112 A HN 0.593 nan 8.150 nan 0.000 0.487 123 Q N 1.628 121.451 119.800 0.038 0.000 2.841 123 Q HA 0.085 4.205 4.340 -0.367 0.000 0.330 123 Q C -0.158 175.853 176.000 0.019 0.000 1.136 123 Q CA 0.811 56.637 55.803 0.039 0.000 1.129 123 Q CB -0.002 28.765 28.738 0.049 0.000 0.992 123 Q HN 0.529 nan 8.270 nan 0.000 0.411 124 V N 3.968 123.896 119.914 0.024 0.000 3.088 124 V HA 0.428 4.328 4.120 -0.367 0.000 0.272 124 V C -1.900 174.212 176.094 0.030 0.000 1.611 124 V CA -0.683 61.621 62.300 0.007 0.000 0.990 124 V CB 2.119 33.906 31.823 -0.060 0.000 1.234 124 V HN 0.616 nan 8.190 nan 0.000 0.453 125 I N 4.637 125.215 120.570 0.014 0.000 2.534 125 I HA 0.881 4.831 4.170 -0.367 0.000 0.288 125 I C -0.143 175.987 176.117 0.023 0.000 1.077 125 I CA -0.372 60.951 61.300 0.039 0.000 1.051 125 I CB 1.940 39.962 38.000 0.036 0.000 1.234 125 I HN 0.936 nan 8.210 nan 0.000 0.425 126 A N 5.415 128.276 122.820 0.068 0.000 2.556 126 A HA 0.878 4.978 4.320 -0.367 0.000 0.294 126 A C -1.567 176.072 177.584 0.091 0.000 1.091 126 A CA -0.543 51.528 52.037 0.057 0.000 0.704 126 A CB 2.163 21.189 19.000 0.044 0.000 1.300 126 A HN 0.341 nan 8.150 nan 0.000 0.406 127 V N 2.329 122.318 119.914 0.126 0.000 2.380 127 V HA 0.392 4.291 4.120 -0.367 0.000 0.286 127 V C -0.383 175.694 176.094 -0.029 0.000 1.015 127 V CA -0.395 61.943 62.300 0.063 0.000 0.834 127 V CB 1.058 33.029 31.823 0.247 0.000 1.009 127 V HN 0.979 nan 8.190 nan 0.000 0.428 128 E N 4.037 124.096 120.200 -0.235 0.000 2.202 128 E HA 0.684 4.814 4.350 -0.367 0.000 0.272 128 E C -1.607 174.628 176.600 -0.608 0.000 0.951 128 E CA -0.775 55.478 56.400 -0.246 0.000 0.813 128 E CB 1.926 31.523 29.700 -0.172 0.000 1.151 128 E HN 0.389 nan 8.360 nan 0.000 0.398 129 F N 1.969 121.727 119.950 -0.319 0.000 2.359 129 F HA 0.277 4.583 4.527 -0.367 0.000 0.369 129 F C -0.434 175.248 175.800 -0.196 0.000 1.084 129 F CA -0.894 56.826 58.000 -0.467 0.000 1.096 129 F CB 0.985 39.611 39.000 -0.623 0.000 1.335 129 F HN 0.297 nan 8.300 nan 0.000 0.457 130 D N 0.886 121.183 120.400 -0.171 0.000 2.175 130 D HA 0.285 4.705 4.640 -0.367 0.000 0.248 130 D C 1.023 177.440 176.300 0.196 0.000 1.047 130 D CA -0.013 53.950 54.000 -0.062 0.000 0.883 130 D CB 1.987 42.563 40.800 -0.372 0.000 1.180 130 D HN 0.539 nan 8.370 nan 0.000 0.438 131 T N -3.434 111.247 114.554 0.212 0.000 3.043 131 T HA 0.267 4.396 4.350 -0.367 0.000 0.272 131 T C 0.627 175.404 174.700 0.128 0.000 0.990 131 T CA -0.416 61.791 62.100 0.178 0.000 0.897 131 T CB -0.545 68.417 68.868 0.157 0.000 1.111 131 T HN 0.301 nan 8.240 nan 0.000 0.529 132 F N 0.340 120.372 119.950 0.137 0.000 2.403 132 F HA 0.794 5.101 4.527 -0.367 0.000 0.326 132 F C 0.643 176.551 175.800 0.179 0.000 1.081 132 F CA -1.942 56.137 58.000 0.131 0.000 1.041 132 F CB -0.253 nan 39.000 nan 0.000 1.234 132 F HN 0.570 nan 8.300 nan 0.000 0.503 139 T N -1.682 112.619 114.554 -0.421 0.000 3.328 139 T HA 0.563 4.693 4.350 -0.367 0.000 0.305 139 T C -0.215 174.546 174.700 0.101 0.000 0.939 139 T CA 1.062 63.123 62.100 -0.066 0.000 0.950 139 T CB -0.482 nan 68.868 nan 0.000 1.182 139 T HN 1.917 nan 8.240 nan 0.000 0.545 140 W N -1.314 119.889 121.300 -0.162 0.000 2.926 140 W HA 0.533 5.078 4.660 -0.191 0.000 0.361 140 W C -1.142 175.299 176.519 -0.130 0.000 1.195 140 W CA -0.842 56.397 57.345 -0.177 0.000 1.177 140 W CB 0.270 29.485 29.460 -0.408 0.000 1.453 140 W HN 0.057 nan 8.180 nan 0.000 0.571 141 D N 2.426 122.942 120.400 0.194 0.000 2.352 141 D HA 0.300 4.720 4.640 -0.367 0.000 0.245 141 D C -1.160 175.284 176.300 0.240 0.000 1.224 141 D CA -1.120 52.949 54.000 0.115 0.000 0.879 141 D CB 0.613 nan 40.800 nan 0.000 1.057 141 D HN 0.413 nan 8.370 nan 0.000 0.491 142 P HA -0.216 nan 4.420 nan 0.000 0.221 142 P C 1.476 178.880 177.300 0.174 0.000 1.145 142 P CA 1.475 64.664 63.100 0.148 0.000 0.795 142 P CB -0.136 31.540 31.700 -0.041 0.000 0.775 143 N N -0.824 117.947 118.700 0.117 0.000 2.289 143 N HA -0.067 4.453 4.740 -0.367 0.000 0.184 143 N C 1.135 176.712 175.510 0.111 0.000 1.016 143 N CA 1.566 54.671 53.050 0.093 0.000 0.872 143 N CB -0.874 nan 38.487 nan 0.000 0.973 143 N HN 0.454 nan 8.380 nan 0.000 0.433 144 Y N -0.970 119.426 120.300 0.160 0.000 2.609 144 Y HA 0.762 5.092 4.550 -0.367 0.000 0.342 144 Y C -2.645 173.379 175.900 0.206 0.000 1.058 144 Y CA -2.433 55.752 58.100 0.141 0.000 1.055 144 Y CB 0.795 nan 38.460 nan 0.000 1.292 144 Y HN 0.167 nan 8.280 nan 0.000 0.476 145 P HA 0.248 nan 4.420 nan 0.000 0.271 145 P C -0.988 176.514 177.300 0.338 0.000 1.244 145 P CA 1.039 64.275 63.100 0.228 0.000 0.793 145 P CB 0.848 32.607 31.700 0.098 0.000 0.984 146 H N -1.833 117.315 119.070 0.131 0.000 3.042 146 H HA 0.496 5.019 4.556 -0.055 0.000 0.346 146 H C -1.443 173.808 175.328 -0.128 0.000 1.294 146 H CA -0.991 55.065 56.048 0.014 0.000 1.141 146 H CB 0.372 29.987 29.762 -0.245 0.000 1.872 146 H HN 0.210 nan 8.280 nan 0.000 0.541 147 I N 1.302 121.702 120.570 -0.284 0.000 2.354 147 I HA 0.535 4.485 4.170 -0.367 0.000 0.292 147 I C 0.459 176.343 176.117 -0.389 0.000 0.989 147 I CA -0.486 60.442 61.300 -0.619 0.000 1.188 147 I CB 1.849 39.451 38.000 -0.663 0.000 1.342 147 I HN 0.763 nan 8.210 nan 0.000 0.457 148 G N 6.560 115.086 108.800 -0.457 0.000 2.571 148 G HA2 0.726 4.466 3.960 -0.367 0.000 0.304 148 G HA3 0.726 4.466 3.960 -0.367 0.000 0.304 148 G C -1.006 173.780 174.900 -0.190 0.000 1.314 148 G CA -0.530 44.438 45.100 -0.221 0.000 0.975 148 G HN 0.446 nan 8.290 nan 0.000 0.485 149 I N 1.610 122.109 120.570 -0.118 0.000 2.359 149 I HA 0.277 4.227 4.170 -0.367 0.000 0.294 149 I C -0.873 175.204 176.117 -0.066 0.000 0.987 149 I CA -0.731 60.528 61.300 -0.069 0.000 1.225 149 I CB 1.813 39.785 38.000 -0.046 0.000 1.366 149 I HN 0.252 nan 8.210 nan 0.000 0.466 150 D N 6.103 126.509 120.400 0.011 0.000 2.256 150 D HA 0.479 4.899 4.640 -0.367 0.000 0.246 150 D C -0.733 175.621 176.300 0.090 0.000 1.042 150 D CA -0.218 53.816 54.000 0.057 0.000 0.841 150 D CB 2.791 43.709 40.800 0.197 0.000 1.223 150 D HN 0.027 nan 8.370 nan 0.000 0.470 151 V N 3.260 123.224 119.914 0.083 0.000 2.443 151 V HA 0.242 4.142 4.120 -0.367 0.000 0.293 151 V C 0.536 176.695 176.094 0.108 0.000 1.021 151 V CA -0.705 61.655 62.300 0.100 0.000 0.848 151 V CB 1.118 33.011 31.823 0.117 0.000 0.998 151 V HN 0.605 nan 8.190 nan 0.000 0.424 152 N N 2.940 121.706 118.700 0.110 0.000 1.241 152 N HA -0.297 4.223 4.740 -0.367 0.000 0.135 152 N C 1.528 177.140 175.510 0.171 0.000 0.723 152 N CA 2.220 55.336 53.050 0.110 0.000 0.950 152 N CB -0.904 37.632 38.487 0.081 0.000 1.215 152 N HN 0.936 nan 8.380 nan 0.000 0.520 153 S N -0.314 115.464 115.700 0.129 0.000 2.575 153 S HA 0.345 4.595 4.470 -0.367 0.000 0.215 153 S C 0.599 175.234 174.600 0.059 0.000 0.966 153 S CA -0.147 58.133 58.200 0.134 0.000 0.911 153 S CB -0.250 63.004 63.200 0.090 0.000 0.780 153 S HN 0.416 nan 8.310 nan 0.000 0.514 154 I N 2.919 123.519 120.570 0.050 0.000 2.291 154 I HA 0.336 4.286 4.170 -0.367 0.000 0.290 154 I C 0.331 176.423 176.117 -0.042 0.000 1.050 154 I CA -0.524 60.774 61.300 -0.002 0.000 1.245 154 I CB 0.721 38.729 38.000 0.013 0.000 1.405 154 I HN -0.014 nan 8.210 nan 0.000 0.478 155 R N 3.856 124.282 120.500 -0.123 0.000 2.410 155 R HA 0.363 4.483 4.340 -0.367 0.000 0.288 155 R C 0.439 176.711 176.300 -0.047 0.000 1.051 155 R CA -0.415 55.584 56.100 -0.168 0.000 1.021 155 R CB 1.102 31.184 30.300 -0.364 0.000 1.032 155 R HN 0.651 nan 8.270 nan 0.000 0.481 156 S N 0.315 115.990 115.700 -0.041 0.000 3.711 156 S HA -0.114 4.136 4.470 -0.367 0.000 0.374 156 S C 1.177 175.752 174.600 -0.041 0.000 0.969 156 S CA 0.561 58.769 58.200 0.013 0.000 1.198 156 S CB -1.537 61.791 63.200 0.214 0.000 0.903 156 S HN 0.683 nan 8.310 nan 0.000 0.493 157 V N -2.986 116.825 119.914 -0.170 0.000 2.867 157 V HA 0.281 4.181 4.120 -0.367 0.000 0.260 157 V C 0.614 176.475 176.094 -0.390 0.000 1.099 157 V CA 1.885 64.002 62.300 -0.306 0.000 1.122 157 V CB -0.358 31.140 31.823 -0.540 0.000 0.708 157 V HN 0.518 nan 8.190 nan 0.000 0.490 158 K N 0.405 120.636 120.400 -0.281 0.000 2.569 158 K HA 0.584 4.684 4.320 -0.367 0.000 0.259 158 K C -0.628 175.951 176.600 -0.036 0.000 0.932 158 K CA 0.406 56.604 56.287 -0.148 0.000 0.833 158 K CB 1.936 34.315 32.500 -0.201 0.000 1.340 158 K HN 0.518 nan 8.250 nan 0.000 0.429 159 T N -0.992 113.593 114.554 0.050 0.000 2.812 159 T HA 0.811 4.941 4.350 -0.367 0.000 0.294 159 T C -1.395 173.373 174.700 0.114 0.000 1.159 159 T CA -0.785 61.371 62.100 0.094 0.000 1.008 159 T CB 1.557 70.550 68.868 0.209 0.000 1.289 159 T HN 0.546 nan 8.240 nan 0.000 0.514 160 V N -0.258 119.735 119.914 0.131 0.000 2.969 160 V HA 0.789 4.689 4.120 -0.367 0.000 0.304 160 V C -0.247 175.987 176.094 0.233 0.000 1.192 160 V CA -0.221 62.181 62.300 0.169 0.000 0.962 160 V CB 1.535 33.453 31.823 0.159 0.000 1.045 160 V HN 1.522 nan 8.190 nan 0.000 0.428 161 K N 3.820 124.380 120.400 0.267 0.000 2.436 161 K HA 0.453 4.553 4.320 -0.367 0.000 0.275 161 K C -0.994 175.850 176.600 0.407 0.000 0.999 161 K CA 0.521 56.992 56.287 0.307 0.000 0.980 161 K CB 0.516 33.170 32.500 0.258 0.000 0.919 161 K HN 1.203 nan 8.250 nan 0.000 0.484 162 W N 1.243 122.594 121.300 0.085 0.000 3.031 162 W HA 0.531 4.930 4.660 -0.435 0.000 0.337 162 W C -1.507 175.008 176.519 -0.007 0.000 1.187 162 W CA -0.956 56.301 57.345 -0.146 0.000 1.166 162 W CB 1.771 31.063 29.460 -0.279 0.000 1.437 162 W HN 0.669 nan 8.180 nan 0.000 0.551 163 D N 3.506 123.474 120.400 -0.719 0.000 2.391 163 D HA 0.236 4.656 4.640 -0.367 0.000 0.245 163 D C -0.690 174.990 176.300 -1.034 0.000 1.069 163 D CA -0.706 52.965 54.000 -0.547 0.000 0.831 163 D CB 2.129 42.896 40.800 -0.055 0.000 1.204 163 D HN 0.308 nan 8.370 nan 0.000 0.503 164 R N 2.063 122.071 120.500 -0.819 0.000 2.410 164 R HA 0.376 4.496 4.340 -0.367 0.000 0.288 164 R C -0.454 175.638 176.300 -0.347 0.000 1.051 164 R CA -0.364 55.332 56.100 -0.672 0.000 1.021 164 R CB 0.787 30.831 30.300 -0.428 0.000 1.032 164 R HN 0.358 nan 8.270 nan 0.000 0.481 165 R N 3.146 123.508 120.500 -0.230 0.000 2.468 165 R HA 0.097 4.217 4.340 -0.367 0.000 0.302 165 R C -1.370 174.865 176.300 -0.109 0.000 1.041 165 R CA -0.801 55.151 56.100 -0.248 0.000 0.899 165 R CB 1.446 31.426 30.300 -0.533 0.000 1.167 165 R HN 0.708 nan 8.270 nan 0.000 0.483 166 D N 1.046 121.393 120.400 -0.089 0.000 2.531 166 D HA 0.060 4.480 4.640 -0.367 0.000 0.239 166 D C 1.322 177.607 176.300 -0.024 0.000 1.144 166 D CA 2.286 56.260 54.000 -0.043 0.000 0.869 166 D CB 0.559 41.331 40.800 -0.047 0.000 1.160 166 D HN 0.744 nan 8.370 nan 0.000 0.484 167 G N 2.847 111.652 108.800 0.009 0.000 2.189 167 G HA2 -0.338 3.402 3.960 -0.367 0.000 0.267 167 G HA3 -0.338 3.402 3.960 -0.367 0.000 0.267 167 G C 0.231 175.148 174.900 0.028 0.000 0.975 167 G CA 0.342 45.454 45.100 0.020 0.000 0.644 167 G HN 0.597 nan 8.290 nan 0.000 0.537 168 Q N 0.643 120.462 119.800 0.032 0.000 2.257 168 Q HA 0.548 4.668 4.340 -0.367 0.000 0.255 168 Q C -0.127 175.953 176.000 0.134 0.000 0.920 168 Q CA -0.300 55.539 55.803 0.061 0.000 0.927 168 Q CB 1.410 30.134 28.738 -0.023 0.000 1.229 168 Q HN 0.246 nan 8.270 nan 0.000 0.433 169 S N 2.200 117.956 115.700 0.093 0.000 2.531 169 S HA 0.185 4.435 4.470 -0.367 0.000 0.279 169 S C -0.509 174.059 174.600 -0.054 0.000 1.305 169 S CA -0.462 57.738 58.200 -0.000 0.000 1.058 169 S CB 0.270 63.472 63.200 0.004 0.000 0.899 169 S HN 0.358 nan 8.310 nan 0.000 0.493 170 L N 5.062 126.043 121.223 -0.403 0.000 2.280 170 L HA 0.411 4.531 4.340 -0.367 0.000 0.287 170 L C -0.643 175.911 176.870 -0.526 0.000 1.023 170 L CA -0.325 54.133 54.840 -0.635 0.000 0.819 170 L CB 0.671 42.105 42.059 -1.042 0.000 1.212 170 L HN 0.474 nan 8.230 nan 0.000 0.420 171 N N 4.980 123.483 118.700 -0.328 0.000 2.422 171 N HA 0.367 4.887 4.740 -0.367 0.000 0.264 171 N C -1.027 174.298 175.510 -0.307 0.000 1.063 171 N CA -0.252 52.647 53.050 -0.253 0.000 0.959 171 N CB 1.969 40.375 38.487 -0.134 0.000 1.087 171 N HN 0.333 nan 8.380 nan 0.000 0.483 172 V N 2.397 122.035 119.914 -0.460 0.000 2.680 172 V HA 0.455 4.355 4.120 -0.367 0.000 0.309 172 V C -0.391 175.407 176.094 -0.494 0.000 1.052 172 V CA -0.907 61.070 62.300 -0.538 0.000 0.908 172 V CB 2.079 33.348 31.823 -0.923 0.000 1.001 172 V HN 0.436 nan 8.190 nan 0.000 0.431 173 L N 5.343 126.419 121.223 -0.244 0.000 2.372 173 L HA 0.728 4.848 4.340 -0.367 0.000 0.274 173 L C -0.867 175.981 176.870 -0.038 0.000 0.988 173 L CA -0.091 54.670 54.840 -0.131 0.000 0.833 173 L CB 1.830 43.845 42.059 -0.075 0.000 1.236 173 L HN 0.450 nan 8.230 nan 0.000 0.410 174 V N 3.843 123.772 119.914 0.026 0.000 2.384 174 V HA 0.731 4.631 4.120 -0.367 0.000 0.287 174 V C 0.109 176.280 176.094 0.128 0.000 1.020 174 V CA -0.162 62.222 62.300 0.140 0.000 0.850 174 V CB 1.751 33.740 31.823 0.278 0.000 0.987 174 V HN 0.882 nan 8.190 nan 0.000 0.436 175 T N 1.853 116.443 114.554 0.061 0.000 2.907 175 T HA 0.782 4.912 4.350 -0.367 0.000 0.292 175 T C -1.163 173.450 174.700 -0.146 0.000 1.043 175 T CA -0.631 61.429 62.100 -0.067 0.000 1.003 175 T CB 2.099 70.912 68.868 -0.091 0.000 1.084 175 T HN 0.351 nan 8.240 nan 0.000 0.483 176 F N 2.673 122.245 119.950 -0.630 0.000 2.539 176 F HA 0.581 4.886 4.527 -0.369 0.000 0.318 176 F C -0.861 174.677 175.800 -0.436 0.000 1.135 176 F CA -1.181 56.429 58.000 -0.650 0.000 0.915 176 F CB 1.788 40.034 39.000 -1.257 0.000 1.176 176 F HN 0.716 nan 8.300 nan 0.000 0.440 177 N N 8.115 126.192 118.700 -1.037 0.000 2.476 177 N HA 0.340 4.860 4.740 -0.367 0.000 0.257 177 N C -2.121 172.781 175.510 -1.013 0.000 0.970 177 N CA -2.346 50.253 53.050 -0.752 0.000 0.938 177 N CB 2.304 40.528 38.487 -0.438 0.000 1.144 177 N HN 0.341 nan 8.380 nan 0.000 0.500 178 P HA -0.056 nan 4.420 nan 0.000 0.222 178 P C 0.841 177.997 177.300 -0.241 0.000 1.147 178 P CA 0.822 63.691 63.100 -0.386 0.000 0.790 178 P CB 0.562 32.212 31.700 -0.084 0.000 0.780 179 S N -0.018 115.546 115.700 -0.226 0.000 2.383 179 S HA -0.073 4.177 4.470 -0.367 0.000 0.227 179 S C 1.952 176.462 174.600 -0.150 0.000 1.026 179 S CA 2.077 60.191 58.200 -0.144 0.000 0.981 179 S CB -0.991 62.137 63.200 -0.120 0.000 0.818 179 S HN 0.448 nan 8.310 nan 0.000 0.472 180 T N -1.615 112.813 114.554 -0.210 0.000 3.022 180 T HA 0.297 4.427 4.350 -0.367 0.000 0.250 180 T C 0.609 175.194 174.700 -0.191 0.000 1.060 180 T CA -0.235 61.760 62.100 -0.175 0.000 1.013 180 T CB -0.103 68.666 68.868 -0.166 0.000 0.982 180 T HN 0.281 nan 8.240 nan 0.000 0.508 181 R N 0.549 120.864 120.500 -0.307 0.000 3.875 181 R HA -0.122 3.998 4.340 -0.367 0.000 0.321 181 R C -1.245 174.996 176.300 -0.098 0.000 1.196 181 R CA 0.537 56.512 56.100 -0.209 0.000 0.868 181 R CB -2.467 27.841 30.300 0.013 0.000 1.333 181 R HN 0.459 nan 8.270 nan 0.000 0.522 182 N N 0.925 119.471 118.700 -0.257 0.000 2.422 182 N HA 0.271 4.791 4.740 -0.367 0.000 0.264 182 N C -0.725 174.778 175.510 -0.011 0.000 1.063 182 N CA -0.410 52.583 53.050 -0.095 0.000 0.959 182 N CB 1.039 39.459 38.487 -0.113 0.000 1.087 182 N HN 0.083 nan 8.380 nan 0.000 0.483 183 L N 2.980 124.322 121.223 0.198 0.000 2.264 183 L HA 0.409 4.529 4.340 -0.367 0.000 0.287 183 L C -0.891 176.077 176.870 0.164 0.000 1.039 183 L CA -0.312 54.697 54.840 0.282 0.000 0.829 183 L CB 0.213 42.483 42.059 0.350 0.000 1.211 183 L HN 0.463 nan 8.230 nan 0.000 0.427 184 D N 4.243 124.702 120.400 0.098 0.000 2.163 184 D HA 0.495 4.915 4.640 -0.367 0.000 0.248 184 D C -0.859 175.495 176.300 0.089 0.000 1.035 184 D CA -0.119 53.925 54.000 0.072 0.000 0.872 184 D CB 2.582 43.393 40.800 0.018 0.000 1.183 184 D HN 0.253 nan 8.370 nan 0.000 0.445 185 V N 1.901 121.864 119.914 0.082 0.000 2.577 185 V HA 0.385 4.285 4.120 -0.367 0.000 0.303 185 V C -0.250 175.882 176.094 0.064 0.000 1.042 185 V CA -0.757 61.593 62.300 0.084 0.000 0.872 185 V CB 2.156 34.027 31.823 0.080 0.000 0.998 185 V HN 0.283 nan 8.190 nan 0.000 0.423 186 V N 3.635 123.578 119.914 0.047 0.000 2.525 186 V HA 0.883 4.782 4.120 -0.367 0.000 0.299 186 V C 0.001 176.112 176.094 0.028 0.000 1.034 186 V CA -0.423 61.903 62.300 0.042 0.000 0.863 186 V CB 1.819 33.650 31.823 0.013 0.000 0.999 186 V HN 1.021 nan 8.190 nan 0.000 0.423 187 A N 3.449 126.320 122.820 0.085 0.000 2.371 187 A HA 1.006 5.106 4.320 -0.367 0.000 0.311 187 A C -0.149 177.490 177.584 0.090 0.000 1.068 187 A CA -0.389 51.676 52.037 0.048 0.000 0.744 187 A CB 1.934 20.992 19.000 0.097 0.000 1.239 187 A HN 1.015 nan 8.150 nan 0.000 0.435 188 T N -0.939 113.591 114.554 -0.040 0.000 2.916 188 T HA 0.695 4.825 4.350 -0.367 0.000 0.305 188 T C -0.831 173.814 174.700 -0.092 0.000 1.119 188 T CA -0.461 61.631 62.100 -0.014 0.000 1.008 188 T CB 0.781 69.647 68.868 -0.004 0.000 1.129 188 T HN 0.444 nan 8.240 nan 0.000 0.480 189 Y N 0.784 121.159 120.300 0.124 0.000 2.458 189 Y HA 0.399 4.724 4.550 -0.375 0.000 0.322 189 Y C 2.349 178.269 175.900 0.033 0.000 1.259 189 Y CA -0.267 57.881 58.100 0.080 0.000 1.302 189 Y CB 1.564 40.093 38.460 0.115 0.000 1.314 189 Y HN 0.916 nan 8.280 nan 0.000 0.509 190 S N -0.837 114.991 115.700 0.212 0.000 2.440 190 S HA -0.207 4.043 4.470 -0.367 0.000 0.238 190 S C 1.065 175.713 174.600 0.080 0.000 1.010 190 S CA 1.542 59.805 58.200 0.105 0.000 0.972 190 S CB -0.390 62.856 63.200 0.077 0.000 0.774 190 S HN 0.843 nan 8.310 nan 0.000 0.501 191 D N 0.302 120.760 120.400 0.097 0.000 2.340 191 D HA 0.201 4.621 4.640 -0.367 0.000 0.220 191 D C 1.460 177.791 176.300 0.051 0.000 1.039 191 D CA 0.758 54.791 54.000 0.056 0.000 0.866 191 D CB -0.482 40.341 40.800 0.039 0.000 0.913 191 D HN 0.629 nan 8.370 nan 0.000 0.523 192 G N -0.183 108.658 108.800 0.068 0.000 2.213 192 G HA2 -0.249 3.490 3.960 -0.367 0.000 0.226 192 G HA3 -0.249 3.490 3.960 -0.367 0.000 0.226 192 G C 0.440 175.356 174.900 0.026 0.000 0.992 192 G CA 0.123 45.245 45.100 0.037 0.000 0.632 192 G HN 0.415 nan 8.290 nan 0.000 0.511 193 T N 1.742 116.335 114.554 0.064 0.000 2.866 193 T HA 0.376 4.506 4.350 -0.367 0.000 0.293 193 T C 0.458 175.102 174.700 -0.094 0.000 1.005 193 T CA 0.867 62.968 62.100 0.002 0.000 1.162 193 T CB 0.993 69.945 68.868 0.139 0.000 0.968 193 T HN 0.645 nan 8.240 nan 0.000 0.530 194 R N 2.193 122.521 120.500 -0.287 0.000 2.740 194 R HA 0.534 4.654 4.340 -0.367 0.000 0.282 194 R C -1.698 174.301 176.300 -0.503 0.000 0.969 194 R CA -0.778 55.163 56.100 -0.265 0.000 0.918 194 R CB 1.185 31.425 30.300 -0.099 0.000 1.175 194 R HN 0.612 nan 8.270 nan 0.000 0.464 195 Y N 1.217 121.576 120.300 0.098 0.000 2.442 195 Y HA 0.323 4.698 4.550 -0.292 0.000 0.344 195 Y C -0.571 175.365 175.900 0.060 0.000 0.976 195 Y CA -0.857 57.311 58.100 0.113 0.000 1.040 195 Y CB 2.181 40.747 38.460 0.177 0.000 1.228 195 Y HN 0.597 nan 8.280 nan 0.000 0.451 196 E N 1.078 121.389 120.200 0.185 0.000 2.356 196 E HA 0.805 4.935 4.350 -0.367 0.000 0.275 196 E C -2.077 174.583 176.600 0.101 0.000 0.904 196 E CA -1.218 55.250 56.400 0.113 0.000 0.757 196 E CB 3.007 32.750 29.700 0.072 0.000 1.232 196 E HN 0.425 nan 8.360 nan 0.000 0.442 197 V N 1.283 121.244 119.914 0.078 0.000 2.924 197 V HA 0.633 4.533 4.120 -0.367 0.000 0.300 197 V C -1.717 174.430 176.094 0.088 0.000 1.227 197 V CA 0.065 62.411 62.300 0.077 0.000 0.954 197 V CB 2.223 34.075 31.823 0.049 0.000 1.055 197 V HN 0.999 nan 8.190 nan 0.000 0.429 198 S N 5.465 121.234 115.700 0.115 0.000 2.564 198 S HA 0.872 5.122 4.470 -0.367 0.000 0.274 198 S C -1.368 173.373 174.600 0.235 0.000 1.124 198 S CA -0.695 57.589 58.200 0.141 0.000 0.869 198 S CB 2.042 65.295 63.200 0.088 0.000 1.105 198 S HN 1.347 nan 8.310 nan 0.000 0.472 199 Y N 0.170 120.509 120.300 0.065 0.000 2.519 199 Y HA 0.442 4.778 4.550 -0.357 0.000 0.336 199 Y C -0.807 175.143 175.900 0.083 0.000 1.089 199 Y CA -0.563 57.577 58.100 0.066 0.000 1.025 199 Y CB 1.578 40.080 38.460 0.070 0.000 1.318 199 Y HN 0.958 nan 8.280 nan 0.000 0.452 200 E N 4.101 124.042 120.200 -0.431 0.000 2.316 200 E HA 0.474 4.604 4.350 -0.367 0.000 0.275 200 E C -1.800 174.666 176.600 -0.223 0.000 1.029 200 E CA -0.294 55.947 56.400 -0.264 0.000 0.871 200 E CB 1.359 30.886 29.700 -0.289 0.000 1.022 200 E HN 0.477 nan 8.360 nan 0.000 0.418 201 V N 5.065 125.014 119.914 0.058 0.000 2.697 201 V HA 0.129 4.028 4.120 -0.367 0.000 0.300 201 V C -1.513 174.663 176.094 0.135 0.000 1.115 201 V CA -0.887 61.473 62.300 0.100 0.000 0.912 201 V CB 1.995 33.921 31.823 0.172 0.000 1.024 201 V HN 0.762 nan 8.190 nan 0.000 0.431 202 D N 5.025 125.449 120.400 0.039 0.000 2.393 202 D HA 0.153 4.573 4.640 -0.367 0.000 0.232 202 D C 1.320 177.558 176.300 -0.103 0.000 1.192 202 D CA 0.455 54.454 54.000 -0.001 0.000 0.882 202 D CB 1.756 42.519 40.800 -0.061 0.000 1.038 202 D HN 0.643 nan 8.370 nan 0.000 0.499 203 V N 3.221 123.040 119.914 -0.160 0.000 2.568 203 V HA -0.228 3.671 4.120 -0.367 0.000 0.253 203 V C 1.956 177.826 176.094 -0.374 0.000 1.072 203 V CA 1.218 63.368 62.300 -0.248 0.000 1.084 203 V CB -0.635 31.015 31.823 -0.288 0.000 0.676 203 V HN 0.405 nan 8.190 nan 0.000 0.469 204 R N 1.846 121.956 120.500 -0.650 0.000 2.189 204 R HA -0.043 4.077 4.340 -0.367 0.000 0.223 204 R C 2.479 178.454 176.300 -0.542 0.000 1.092 204 R CA 1.429 56.818 56.100 -1.184 0.000 0.989 204 R CB -0.491 29.001 30.300 -1.347 0.000 0.876 204 R HN 0.817 nan 8.270 nan 0.000 0.457 205 S N -0.365 115.165 115.700 -0.284 0.000 2.528 205 S HA -0.008 4.242 4.470 -0.367 0.000 0.219 205 S C 1.699 176.272 174.600 -0.046 0.000 0.985 205 S CA 0.520 58.643 58.200 -0.127 0.000 0.914 205 S CB 0.392 63.543 63.200 -0.081 0.000 0.776 205 S HN 0.231 nan 8.310 nan 0.000 0.526 206 V N -2.869 117.021 119.914 -0.040 0.000 3.426 206 V HA 0.553 4.453 4.120 -0.367 0.000 0.271 206 V C -0.019 176.112 176.094 0.061 0.000 1.530 206 V CA -0.423 61.889 62.300 0.020 0.000 1.021 206 V CB -0.277 31.560 31.823 0.023 0.000 0.824 206 V HN 0.333 nan 8.190 nan 0.000 0.432 207 L N 2.125 123.405 121.223 0.095 0.000 2.354 207 L HA 0.658 4.778 4.340 -0.367 0.000 0.264 207 L C -2.521 174.593 176.870 0.407 0.000 1.008 207 L CA -2.049 52.902 54.840 0.184 0.000 0.819 207 L CB 2.920 45.065 42.059 0.143 0.000 1.339 207 L HN -0.039 nan 8.230 nan 0.000 0.420 208 P HA 0.105 nan 4.420 nan 0.000 0.275 208 P C -0.090 177.319 177.300 0.183 0.000 1.266 208 P CA -0.276 62.997 63.100 0.288 0.000 0.793 208 P CB 0.997 32.785 31.700 0.146 0.000 1.074 209 E N -0.485 119.537 120.200 -0.295 0.000 2.085 209 E HA -0.147 3.983 4.350 -0.367 0.000 0.194 209 E C -0.090 176.339 176.600 -0.285 0.000 0.994 209 E CA 1.494 57.451 56.400 -0.739 0.000 0.801 209 E CB -0.064 29.242 29.700 -0.656 0.000 0.743 209 E HN 0.464 nan 8.360 nan 0.000 0.453 210 W N 0.443 121.670 121.300 -0.123 0.000 2.520 210 W HA 0.367 4.806 4.660 -0.368 0.000 0.323 210 W C -0.209 176.285 176.519 -0.041 0.000 1.062 210 W CA -0.688 56.613 57.345 -0.074 0.000 1.215 210 W CB 1.249 30.615 29.460 -0.158 0.000 1.340 210 W HN -0.239 nan 8.180 nan 0.000 0.516 211 V N 0.093 120.114 119.914 0.179 0.000 3.165 211 V HA 0.702 4.601 4.120 -0.367 0.000 0.309 211 V C -0.739 175.366 176.094 0.019 0.000 1.267 211 V CA -1.856 60.480 62.300 0.060 0.000 1.067 211 V CB 2.167 33.983 31.823 -0.011 0.000 1.082 211 V HN 0.564 nan 8.190 nan 0.000 0.451 212 R N 0.057 120.507 120.500 -0.085 0.000 2.803 212 R HA 0.866 4.986 4.340 -0.367 0.000 0.276 212 R C -1.183 174.931 176.300 -0.310 0.000 0.978 212 R CA -0.595 55.427 56.100 -0.130 0.000 0.939 212 R CB 2.313 32.538 30.300 -0.124 0.000 1.179 212 R HN 0.994 nan 8.270 nan 0.000 0.472 213 V N -1.268 118.474 119.914 -0.287 0.000 2.815 213 V HA 1.021 4.921 4.120 -0.367 0.000 0.314 213 V C 0.061 175.924 176.094 -0.385 0.000 1.064 213 V CA -0.359 61.668 62.300 -0.455 0.000 0.952 213 V CB 1.627 33.275 31.823 -0.291 0.000 1.020 213 V HN 0.964 nan 8.190 nan 0.000 0.439 214 G N 1.609 109.867 108.800 -0.903 0.000 2.428 214 G HA2 0.636 4.376 3.960 -0.367 0.000 0.305 214 G HA3 0.636 4.376 3.960 -0.367 0.000 0.305 214 G C -2.064 172.210 174.900 -1.043 0.000 1.260 214 G CA -0.643 43.991 45.100 -0.777 0.000 0.853 214 G HN 0.718 nan 8.290 nan 0.000 0.480 215 F N -0.225 119.569 119.950 -0.259 0.000 2.603 215 F HA 0.862 5.160 4.527 -0.383 0.000 0.317 215 F C 0.418 176.237 175.800 0.032 0.000 1.066 215 F CA -0.791 57.144 58.000 -0.108 0.000 0.941 215 F CB 2.592 41.362 39.000 -0.384 0.000 1.291 215 F HN 0.560 nan 8.300 nan 0.000 0.472 216 S N 0.710 116.443 115.700 0.056 0.000 2.564 216 S HA 0.948 5.198 4.470 -0.367 0.000 0.274 216 S C -1.497 172.993 174.600 -0.185 0.000 1.124 216 S CA -0.213 57.898 58.200 -0.149 0.000 0.869 216 S CB 1.598 64.519 63.200 -0.466 0.000 1.105 216 S HN 1.180 nan 8.310 nan 0.000 0.472 217 A N 1.460 124.138 122.820 -0.237 0.000 2.612 217 A HA 0.991 5.091 4.320 -0.367 0.000 0.293 217 A C -1.035 176.321 177.584 -0.381 0.000 1.075 217 A CA -0.141 51.659 52.037 -0.395 0.000 0.680 217 A CB 1.000 19.675 19.000 -0.541 0.000 1.279 217 A HN 1.886 nan 8.150 nan 0.000 0.411 218 A N -0.085 122.456 122.820 -0.464 0.000 2.608 218 A HA 0.879 4.979 4.320 -0.367 0.000 0.292 218 A C -0.765 176.753 177.584 -0.109 0.000 1.066 218 A CA -0.129 51.772 52.037 -0.227 0.000 0.676 218 A CB 1.222 20.149 19.000 -0.121 0.000 1.277 218 A HN 1.643 nan 8.150 nan 0.000 0.413 219 S N -0.494 115.222 115.700 0.027 0.000 2.575 219 S HA 0.694 4.944 4.470 -0.367 0.000 0.278 219 S C 0.530 175.194 174.600 0.107 0.000 1.139 219 S CA -0.027 58.258 58.200 0.140 0.000 0.954 219 S CB 1.762 65.114 63.200 0.253 0.000 1.054 219 S HN 1.484 nan 8.310 nan 0.000 0.483 220 G N 1.198 110.067 108.800 0.113 0.000 3.286 220 G HA2 0.234 3.974 3.960 -0.367 0.000 0.173 220 G HA3 0.234 3.974 3.960 -0.367 0.000 0.173 220 G C 0.517 175.495 174.900 0.130 0.000 1.704 220 G CA -0.063 45.092 45.100 0.092 0.000 1.041 220 G HN 0.578 nan 8.290 nan 0.000 0.561 221 E N 0.278 120.550 120.200 0.120 0.000 2.208 221 E HA 0.010 4.140 4.350 -0.367 0.000 0.193 221 E C 0.714 177.461 176.600 0.245 0.000 0.988 221 E CA 0.605 57.096 56.400 0.152 0.000 0.828 221 E CB -0.020 29.741 29.700 0.101 0.000 0.763 221 E HN 0.284 nan 8.360 nan 0.000 0.478 222 Q N 0.280 120.179 119.800 0.165 0.000 2.243 222 Q HA 0.340 4.460 4.340 -0.367 0.000 0.252 222 Q C -0.689 175.395 176.000 0.141 0.000 0.909 222 Q CA -0.387 55.450 55.803 0.057 0.000 0.922 222 Q CB 0.914 29.652 28.738 0.000 0.000 1.215 222 Q HN 0.059 nan 8.270 nan 0.000 0.427 223 Y N -1.480 118.853 120.300 0.055 0.000 2.638 223 Y HA 0.779 5.109 4.550 -0.366 0.000 0.339 223 Y C -0.775 175.153 175.900 0.046 0.000 1.084 223 Y CA -1.330 56.812 58.100 0.070 0.000 1.068 223 Y CB 1.448 39.943 38.460 0.058 0.000 1.294 223 Y HN 0.610 nan 8.280 nan 0.000 0.480 224 Q N -0.810 119.112 119.800 0.203 0.000 2.721 224 Q HA 0.442 4.562 4.340 -0.367 0.000 0.282 224 Q C -1.610 174.369 176.000 -0.035 0.000 0.932 224 Q CA -0.954 54.862 55.803 0.021 0.000 0.816 224 Q CB 1.645 30.309 28.738 -0.124 0.000 1.506 224 Q HN 0.915 nan 8.270 nan 0.000 0.399 225 T N -0.890 113.629 114.554 -0.058 0.000 2.899 225 T HA 0.450 4.580 4.350 -0.367 0.000 0.295 225 T C -0.553 174.011 174.700 -0.226 0.000 1.033 225 T CA -0.159 61.929 62.100 -0.020 0.000 1.084 225 T CB 0.342 69.226 68.868 0.026 0.000 0.979 225 T HN 0.630 nan 8.240 nan 0.000 0.532 226 H N 0.169 119.268 119.070 0.050 0.000 2.716 226 H HA 0.377 4.701 4.556 -0.387 0.000 0.260 226 H C -0.480 174.848 175.328 0.000 0.000 1.280 226 H CA -0.542 55.519 56.048 0.021 0.000 1.506 226 H CB 0.532 30.270 29.762 -0.040 0.000 1.514 226 H HN 0.653 nan 8.280 nan 0.000 0.502 227 T N 3.372 117.995 114.554 0.114 0.000 2.727 227 T HA 0.152 4.282 4.350 -0.367 0.000 0.298 227 T C 0.075 174.825 174.700 0.084 0.000 0.942 227 T CA -0.587 61.562 62.100 0.081 0.000 0.997 227 T CB 0.396 69.319 68.868 0.092 0.000 0.917 227 T HN 0.212 nan 8.240 nan 0.000 0.487 228 L N 4.278 125.472 121.223 -0.049 0.000 2.283 228 L HA 0.328 4.448 4.340 -0.367 0.000 0.287 228 L C 1.033 177.961 176.870 0.097 0.000 1.073 228 L CA 0.320 55.090 54.840 -0.116 0.000 0.822 228 L CB 0.281 42.029 42.059 -0.519 0.000 1.186 228 L HN 0.610 nan 8.230 nan 0.000 0.436 229 E N 1.872 122.207 120.200 0.225 0.000 2.140 229 E HA 0.094 4.223 4.350 -0.367 0.000 0.191 229 E C -0.052 176.769 176.600 0.369 0.000 0.973 229 E CA 0.730 57.304 56.400 0.291 0.000 0.829 229 E CB 0.268 30.076 29.700 0.180 0.000 0.781 229 E HN 0.743 nan 8.360 nan 0.000 0.466 230 S N -0.969 114.962 115.700 0.384 0.000 2.588 230 S HA 0.529 4.779 4.470 -0.367 0.000 0.269 230 S C -2.092 172.803 174.600 0.491 0.000 1.157 230 S CA -1.090 57.277 58.200 0.278 0.000 0.824 230 S CB 1.724 65.027 63.200 0.172 0.000 1.126 230 S HN 0.222 nan 8.310 nan 0.000 0.464 231 W N 1.852 123.294 121.300 0.235 0.000 3.953 231 W HA 0.631 5.079 4.660 -0.353 0.000 0.286 231 W C -1.635 175.132 176.519 0.413 0.000 1.256 231 W CA -0.133 57.455 57.345 0.406 0.000 1.244 231 W CB 1.237 31.016 29.460 0.530 0.000 1.262 231 W HN 1.308 nan 8.180 nan 0.000 0.522 232 S N 4.668 120.551 115.700 0.305 0.000 2.548 232 S HA 0.895 5.145 4.470 -0.367 0.000 0.286 232 S C -1.584 172.882 174.600 -0.224 0.000 1.098 232 S CA -0.632 57.524 58.200 -0.073 0.000 0.930 232 S CB 2.661 65.853 63.200 -0.015 0.000 1.070 232 S HN 0.716 nan 8.310 nan 0.000 0.480 233 F N 0.796 120.257 119.950 -0.815 0.000 2.619 233 F HA 0.730 5.034 4.527 -0.371 0.000 0.308 233 F C -0.823 174.572 175.800 -0.674 0.000 1.097 233 F CA 0.012 57.550 58.000 -0.771 0.000 0.953 233 F CB 2.229 40.477 39.000 -1.254 0.000 1.287 233 F HN 0.873 nan 8.300 nan 0.000 0.446 234 T N 2.994 116.947 114.554 -1.001 0.000 2.956 234 T HA 0.694 4.824 4.350 -0.367 0.000 0.312 234 T C -1.793 172.544 174.700 -0.605 0.000 1.151 234 T CA -0.281 61.474 62.100 -0.575 0.000 1.024 234 T CB 1.117 69.794 68.868 -0.319 0.000 1.140 234 T HN 1.005 nan 8.240 nan 0.000 0.473 235 S N 1.851 117.424 115.700 -0.212 0.000 2.536 235 S HA 0.829 5.079 4.470 -0.367 0.000 0.271 235 S C -0.869 173.747 174.600 0.027 0.000 1.134 235 S CA -0.729 57.461 58.200 -0.015 0.000 0.897 235 S CB 1.706 65.019 63.200 0.187 0.000 1.094 235 S HN 1.135 nan 8.310 nan 0.000 0.473 236 T N 0.369 114.942 114.554 0.031 0.000 3.071 236 T HA 0.529 4.659 4.350 -0.367 0.000 0.311 236 T C -0.568 174.123 174.700 -0.015 0.000 1.042 236 T CA -0.812 61.289 62.100 0.001 0.000 1.028 236 T CB 0.571 69.429 68.868 -0.017 0.000 1.068 236 T HN 0.700 nan 8.240 nan 0.000 0.451 237 L N 3.495 124.679 121.223 -0.066 0.000 2.410 237 L HA 0.486 4.606 4.340 -0.367 0.000 0.273 237 L C -0.242 176.534 176.870 -0.155 0.000 1.152 237 L CA -0.379 54.380 54.840 -0.135 0.000 0.855 237 L CB 0.399 42.309 42.059 -0.248 0.000 1.129 237 L HN 0.538 nan 8.230 nan 0.000 0.463 238 L N 2.970 124.103 121.223 -0.150 0.000 2.388 238 L HA 0.461 4.581 4.340 -0.367 0.000 0.264 238 L C -0.593 176.171 176.870 -0.176 0.000 0.998 238 L CA -0.875 53.883 54.840 -0.136 0.000 0.817 238 L CB 1.910 43.941 42.059 -0.045 0.000 1.338 238 L HN 0.318 nan 8.230 nan 0.000 0.414 239 Y N 0.000 120.297 120.300 -0.005 0.000 2.660 239 Y HA 0.000 4.330 4.550 -0.366 0.000 0.201 239 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 239 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 239 Y HN 0.000 nan 8.280 nan 0.000 0.758