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 3nza_1_X DATA FIRST_RESID 1 DATA SEQUENCE MNQQKSLTLI VALTTSYGIG RSNSLPWKLK KEISYFKRVT SFVPTFDSFE DATA SEQUENCE SMNVVLMGRK TWESIPLQFR PLKGRINVVI TRNESLDLGN GIHSAKSLDH DATA SEQUENCE ALELLYRTYG SESSVQINRI FVIGGAQLYK AAMDHPKLDR IMATIIYKDI DATA SEQUENCE HCDVFFPLKF RDKEWSSVWK KEKHSDLESW VGTKVPHGKI NEDGFDYEFE DATA SEQUENCE MWTRDL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.193 176.300 -0.178 0.000 1.140 1 M CA 0.000 55.224 55.300 -0.127 0.000 0.988 1 M CB 0.000 32.546 32.600 -0.090 0.000 1.302 2 N N -0.507 118.061 118.700 -0.220 0.000 2.345 2 N HA 0.024 4.722 4.740 -0.069 0.000 0.323 2 N C -0.100 175.374 175.510 -0.059 0.000 0.797 2 N CA 0.279 53.233 53.050 -0.160 0.000 0.580 2 N CB 0.596 39.123 38.487 0.066 0.000 2.326 2 N HN 0.331 nan 8.380 nan 0.000 1.043 3 Q N 2.356 122.138 119.800 -0.031 0.000 2.620 3 Q HA 0.187 4.486 4.340 -0.069 0.000 0.333 3 Q C 1.233 177.230 176.000 -0.006 0.000 1.017 3 Q CA -0.010 55.821 55.803 0.046 0.000 0.962 3 Q CB 0.482 29.257 28.738 0.062 0.000 1.297 3 Q HN 0.424 nan 8.270 nan 0.000 0.419 4 Q N -0.554 119.195 119.800 -0.085 0.000 2.013 4 Q HA 0.042 4.341 4.340 -0.069 0.000 0.195 4 Q C -0.030 175.987 176.000 0.029 0.000 0.974 4 Q CA 0.781 56.544 55.803 -0.068 0.000 0.826 4 Q CB -0.181 28.457 28.738 -0.166 0.000 0.895 4 Q HN 0.123 nan 8.270 nan 0.000 0.448 5 K N 1.799 122.260 120.400 0.102 0.000 2.174 5 K HA 0.327 4.606 4.320 -0.069 0.000 0.275 5 K C -0.279 176.381 176.600 0.099 0.000 1.015 5 K CA -0.264 56.091 56.287 0.114 0.000 0.933 5 K CB 1.354 33.948 32.500 0.157 0.000 1.025 5 K HN 0.062 nan 8.250 nan 0.000 0.463 6 S N 1.958 117.702 115.700 0.073 0.000 2.576 6 S HA 0.137 4.566 4.470 -0.069 0.000 0.272 6 S C 0.256 174.867 174.600 0.019 0.000 1.352 6 S CA -0.426 57.808 58.200 0.056 0.000 1.021 6 S CB 0.287 63.518 63.200 0.051 0.000 0.887 6 S HN 0.314 nan 8.310 nan 0.000 0.542 7 L N 1.294 122.518 121.223 0.002 0.000 2.334 7 L HA 0.579 4.878 4.340 -0.069 0.000 0.270 7 L C -0.001 176.844 176.870 -0.042 0.000 1.018 7 L CA -0.611 54.202 54.840 -0.045 0.000 0.811 7 L CB 1.713 43.734 42.059 -0.064 0.000 1.271 7 L HN 0.503 nan 8.230 nan 0.000 0.443 8 T N 2.316 116.814 114.554 -0.094 0.000 2.881 8 T HA 0.460 4.768 4.350 -0.069 0.000 0.290 8 T C -0.753 174.020 174.700 0.121 0.000 1.000 8 T CA -0.402 61.662 62.100 -0.060 0.000 0.978 8 T CB 1.858 70.594 68.868 -0.220 0.000 0.997 8 T HN 0.353 nan 8.240 nan 0.000 0.443 9 L N 4.412 125.722 121.223 0.145 0.000 2.307 9 L HA 0.759 5.057 4.340 -0.069 0.000 0.282 9 L C -0.920 176.097 176.870 0.244 0.000 1.051 9 L CA -0.821 54.155 54.840 0.226 0.000 0.804 9 L CB 0.801 42.920 42.059 0.100 0.000 1.197 9 L HN 0.690 nan 8.230 nan 0.000 0.431 10 I N 5.522 126.321 120.570 0.382 0.000 2.509 10 I HA 0.685 4.813 4.170 -0.069 0.000 0.293 10 I C -1.577 174.736 176.117 0.326 0.000 1.020 10 I CA -0.529 60.975 61.300 0.339 0.000 1.088 10 I CB 1.932 40.169 38.000 0.396 0.000 1.267 10 I HN 0.484 nan 8.210 nan 0.000 0.430 11 V N 6.400 126.425 119.914 0.186 0.000 3.098 11 V HA 0.810 4.888 4.120 -0.069 0.000 0.294 11 V C -1.420 174.722 176.094 0.079 0.000 1.351 11 V CA -0.183 62.189 62.300 0.119 0.000 0.999 11 V CB 2.111 33.804 31.823 -0.216 0.000 1.104 11 V HN 0.886 nan 8.190 nan 0.000 0.438 12 A N 6.722 129.610 122.820 0.112 0.000 2.303 12 A HA 0.963 5.241 4.320 -0.069 0.000 0.320 12 A C -0.865 176.742 177.584 0.038 0.000 1.192 12 A CA -0.399 51.652 52.037 0.024 0.000 0.821 12 A CB 1.001 20.057 19.000 0.093 0.000 1.188 12 A HN 1.780 nan 8.150 nan 0.000 0.492 13 L N 0.398 121.516 121.223 -0.175 0.000 2.479 13 L HA 0.913 5.211 4.340 -0.069 0.000 0.255 13 L C -0.099 176.564 176.870 -0.346 0.000 1.026 13 L CA -0.772 53.985 54.840 -0.139 0.000 0.842 13 L CB 1.855 43.820 42.059 -0.157 0.000 1.444 13 L HN 0.655 nan 8.230 nan 0.000 0.409 14 T N -3.164 111.238 114.554 -0.253 0.000 2.824 14 T HA 0.259 4.568 4.350 -0.069 0.000 0.277 14 T C 1.250 175.721 174.700 -0.382 0.000 0.975 14 T CA 0.200 62.106 62.100 -0.324 0.000 0.966 14 T CB 1.080 69.853 68.868 -0.158 0.000 1.054 14 T HN 0.879 nan 8.240 nan 0.000 0.533 15 T N -1.370 112.984 114.554 -0.333 0.000 2.977 15 T HA -0.060 4.248 4.350 -0.069 0.000 0.271 15 T C 1.697 176.264 174.700 -0.222 0.000 1.105 15 T CA 1.024 62.938 62.100 -0.311 0.000 1.116 15 T CB -0.572 68.216 68.868 -0.133 0.000 0.878 15 T HN 0.488 nan 8.240 nan 0.000 0.509 16 S N 0.186 115.849 115.700 -0.061 0.000 2.577 16 S HA 0.309 4.738 4.470 -0.069 0.000 0.219 16 S C -0.202 174.638 174.600 0.400 0.000 0.962 16 S CA -0.669 57.635 58.200 0.174 0.000 0.921 16 S CB -0.543 62.783 63.200 0.209 0.000 0.789 16 S HN 0.644 nan 8.310 nan 0.000 0.497 17 Y N -1.005 119.349 120.300 0.090 0.000 4.879 17 Y HA -0.227 4.281 4.550 -0.069 0.000 0.247 17 Y C 1.037 177.068 175.900 0.218 0.000 0.985 17 Y CA 0.233 58.421 58.100 0.147 0.000 2.000 17 Y CB -2.077 36.502 38.460 0.198 0.000 1.519 17 Y HN 0.344 nan 8.280 nan 0.000 0.613 18 G N 1.378 110.280 108.800 0.170 0.000 2.340 18 G HA2 0.380 4.298 3.960 -0.069 0.000 0.245 18 G HA3 0.380 4.298 3.960 -0.069 0.000 0.245 18 G C 0.967 175.841 174.900 -0.043 0.000 1.294 18 G CA 0.236 45.191 45.100 -0.243 0.000 0.896 18 G HN 0.748 nan 8.290 nan 0.000 0.522 19 I N 0.144 120.638 120.570 -0.127 0.000 4.526 19 I HA 0.548 4.676 4.170 -0.069 0.000 0.330 19 I C 0.679 176.695 176.117 -0.168 0.000 1.323 19 I CA -0.147 61.188 61.300 0.057 0.000 1.218 19 I CB 0.796 38.924 38.000 0.214 0.000 1.233 19 I HN 0.592 nan 8.210 nan 0.000 0.430 20 G N 0.846 109.461 108.800 -0.309 0.000 2.623 20 G HA2 0.620 4.539 3.960 -0.069 0.000 0.290 20 G HA3 0.620 4.539 3.960 -0.069 0.000 0.290 20 G C -1.405 173.289 174.900 -0.344 0.000 1.437 20 G CA -0.649 44.243 45.100 -0.345 0.000 0.798 20 G HN 0.188 nan 8.290 nan 0.000 0.488 21 R N -1.029 119.299 120.500 -0.287 0.000 3.096 21 R HA 0.595 4.893 4.340 -0.069 0.000 0.138 21 R C 0.259 176.479 176.300 -0.134 0.000 1.088 21 R CA 0.155 56.127 56.100 -0.213 0.000 0.652 21 R CB -0.059 30.128 30.300 -0.188 0.000 1.179 21 R HN 0.500 nan 8.270 nan 0.000 0.404 22 S N 2.149 117.796 115.700 -0.088 0.000 2.898 22 S HA 0.051 4.480 4.470 -0.069 0.000 0.324 22 S C -0.198 174.358 174.600 -0.074 0.000 1.171 22 S CA 0.413 58.578 58.200 -0.057 0.000 1.288 22 S CB -0.929 62.252 63.200 -0.033 0.000 1.490 22 S HN 0.636 nan 8.310 nan 0.000 0.570 23 N N 1.512 120.166 118.700 -0.078 0.000 2.675 23 N HA -0.236 4.462 4.740 -0.069 0.000 0.252 23 N C 0.098 175.543 175.510 -0.108 0.000 1.008 23 N CA 1.174 54.174 53.050 -0.084 0.000 0.779 23 N CB -0.735 37.718 38.487 -0.056 0.000 0.954 23 N HN 0.878 nan 8.380 nan 0.000 0.541 24 S N -2.466 113.142 115.700 -0.153 0.000 2.819 24 S HA 0.653 5.081 4.470 -0.069 0.000 0.299 24 S C -0.557 173.861 174.600 -0.305 0.000 1.192 24 S CA -1.202 56.884 58.200 -0.189 0.000 0.847 24 S CB 1.239 64.344 63.200 -0.158 0.000 1.224 24 S HN 0.063 nan 8.310 nan 0.000 0.537 25 L N 1.832 122.821 121.223 -0.390 0.000 2.326 25 L HA 0.454 4.753 4.340 -0.069 0.000 0.278 25 L C -1.672 174.725 176.870 -0.789 0.000 1.092 25 L CA -1.977 52.420 54.840 -0.739 0.000 0.810 25 L CB 1.042 42.636 42.059 -0.776 0.000 1.153 25 L HN 0.617 nan 8.230 nan 0.000 0.439 26 P HA 0.067 nan 4.420 nan 0.000 0.253 26 P C -1.297 175.862 177.300 -0.235 0.000 1.459 26 P CA 0.084 62.852 63.100 -0.552 0.000 0.908 26 P CB -0.240 31.216 31.700 -0.407 0.000 1.470 27 W N -0.018 121.291 121.300 0.015 0.000 3.075 27 W HA 0.551 5.169 4.660 -0.071 0.000 0.334 27 W C -1.157 175.403 176.519 0.069 0.000 1.243 27 W CA -1.299 56.111 57.345 0.109 0.000 1.170 27 W CB 0.669 30.259 29.460 0.217 0.000 1.452 27 W HN -0.290 nan 8.180 nan 0.000 0.572 28 K N 2.058 122.673 120.400 0.358 0.000 2.521 28 K HA 0.610 4.889 4.320 -0.069 0.000 0.248 28 K C -1.465 175.257 176.600 0.204 0.000 0.978 28 K CA -0.702 55.712 56.287 0.212 0.000 0.947 28 K CB 1.266 33.836 32.500 0.117 0.000 1.165 28 K HN 0.405 nan 8.250 nan 0.000 0.445 29 L N 4.037 125.387 121.223 0.212 0.000 2.417 29 L HA 0.269 4.568 4.340 -0.069 0.000 0.259 29 L C 1.163 178.098 176.870 0.107 0.000 1.023 29 L CA -0.174 54.741 54.840 0.126 0.000 0.901 29 L CB 1.147 43.214 42.059 0.012 0.000 1.227 29 L HN 0.740 nan 8.230 nan 0.000 0.454 30 K N 1.450 121.906 120.400 0.095 0.000 2.097 30 K HA -0.072 4.207 4.320 -0.069 0.000 0.205 30 K C 1.400 178.065 176.600 0.108 0.000 1.050 30 K CA 1.052 57.384 56.287 0.075 0.000 0.938 30 K CB 0.497 33.031 32.500 0.057 0.000 0.718 30 K HN 0.303 nan 8.250 nan 0.000 0.442 31 K N 0.854 121.348 120.400 0.156 0.000 2.155 31 K HA -0.114 4.164 4.320 -0.069 0.000 0.203 31 K C 1.982 178.768 176.600 0.311 0.000 1.052 31 K CA 0.786 57.206 56.287 0.222 0.000 0.948 31 K CB -0.064 32.582 32.500 0.244 0.000 0.728 31 K HN 0.258 nan 8.250 nan 0.000 0.448 32 E N 1.487 121.850 120.200 0.271 0.000 2.031 32 E HA -0.135 4.173 4.350 -0.069 0.000 0.193 32 E C 2.041 178.806 176.600 0.274 0.000 0.994 32 E CA 0.748 57.295 56.400 0.245 0.000 0.800 32 E CB -0.019 29.580 29.700 -0.167 0.000 0.752 32 E HN 0.114 nan 8.360 nan 0.000 0.447 33 I N 1.269 121.944 120.570 0.174 0.000 2.185 33 I HA -0.319 3.809 4.170 -0.069 0.000 0.246 33 I C 2.711 178.948 176.117 0.201 0.000 1.088 33 I CA 1.672 63.070 61.300 0.164 0.000 1.347 33 I CB -1.491 36.529 38.000 0.035 0.000 1.041 33 I HN 0.144 nan 8.210 nan 0.000 0.415 34 S N 0.425 116.220 115.700 0.159 0.000 2.382 34 S HA -0.274 4.155 4.470 -0.069 0.000 0.228 34 S C 2.250 176.919 174.600 0.114 0.000 1.027 34 S CA 1.330 59.599 58.200 0.115 0.000 0.991 34 S CB -0.678 62.588 63.200 0.110 0.000 0.823 34 S HN 0.520 nan 8.310 nan 0.000 0.469 35 Y N 1.066 121.384 120.300 0.029 0.000 2.200 35 Y HA -0.028 4.483 4.550 -0.066 0.000 0.290 35 Y C 1.917 177.762 175.900 -0.093 0.000 1.137 35 Y CA 1.690 59.717 58.100 -0.121 0.000 1.163 35 Y CB -0.904 37.354 38.460 -0.337 0.000 0.988 35 Y HN 0.360 nan 8.280 nan 0.000 0.518 36 F N 1.620 121.543 119.950 -0.046 0.000 2.065 36 F HA -0.270 4.223 4.527 -0.056 0.000 0.298 36 F C 2.516 178.178 175.800 -0.230 0.000 1.112 36 F CA 2.621 60.537 58.000 -0.141 0.000 1.212 36 F CB -0.734 38.263 39.000 -0.005 0.000 0.975 36 F HN 0.059 nan 8.300 nan 0.000 0.476 37 K N 0.293 120.549 120.400 -0.239 0.000 2.009 37 K HA -0.266 4.013 4.320 -0.069 0.000 0.210 37 K C 2.561 178.953 176.600 -0.347 0.000 1.049 37 K CA 1.714 57.810 56.287 -0.318 0.000 0.929 37 K CB -0.437 32.011 32.500 -0.087 0.000 0.714 37 K HN 0.273 nan 8.250 nan 0.000 0.440 38 R N 0.475 120.812 120.500 -0.272 0.000 2.083 38 R HA -0.139 4.159 4.340 -0.069 0.000 0.237 38 R C 2.152 178.255 176.300 -0.329 0.000 1.137 38 R CA 1.870 57.822 56.100 -0.246 0.000 0.951 38 R CB -0.329 29.849 30.300 -0.203 0.000 0.851 38 R HN 0.131 nan 8.270 nan 0.000 0.434 39 V N 0.700 120.286 119.914 -0.547 0.000 2.261 39 V HA -0.247 3.832 4.120 -0.069 0.000 0.246 39 V C 2.499 178.233 176.094 -0.599 0.000 1.047 39 V CA 2.359 64.341 62.300 -0.530 0.000 1.015 39 V CB -0.908 30.508 31.823 -0.678 0.000 0.642 39 V HN 0.649 nan 8.190 nan 0.000 0.446 40 T N -2.746 111.263 114.554 -0.907 0.000 3.007 40 T HA -0.101 4.208 4.350 -0.069 0.000 0.270 40 T C 1.712 176.126 174.700 -0.475 0.000 1.107 40 T CA 1.554 62.998 62.100 -1.093 0.000 1.118 40 T CB -0.183 67.979 68.868 -1.176 0.000 0.889 40 T HN 0.412 nan 8.240 nan 0.000 0.506 41 S N 0.312 115.818 115.700 -0.323 0.000 2.492 41 S HA 0.314 4.743 4.470 -0.069 0.000 0.218 41 S C 0.237 174.784 174.600 -0.089 0.000 1.016 41 S CA -0.748 57.352 58.200 -0.166 0.000 0.916 41 S CB -0.316 62.795 63.200 -0.147 0.000 0.791 41 S HN 0.608 nan 8.310 nan 0.000 0.513 42 F N 3.732 123.566 119.950 -0.194 0.000 2.578 42 F HA 0.348 4.841 4.527 -0.056 0.000 0.381 42 F C -0.549 175.172 175.800 -0.131 0.000 1.069 42 F CA -0.172 57.731 58.000 -0.162 0.000 1.231 42 F CB 0.385 39.271 39.000 -0.190 0.000 1.086 42 F HN -0.200 nan 8.300 nan 0.000 0.564 43 V N 7.831 127.167 119.914 -0.964 0.000 2.638 43 V HA 0.344 4.422 4.120 -0.069 0.000 0.306 43 V C -2.145 173.254 176.094 -1.158 0.000 1.052 43 V CA -1.997 59.771 62.300 -0.887 0.000 0.885 43 V CB 1.748 33.328 31.823 -0.404 0.000 0.999 43 V HN 0.656 nan 8.190 nan 0.000 0.424 44 P HA 0.038 nan 4.420 nan 0.000 0.266 44 P C 1.223 178.391 177.300 -0.220 0.000 1.193 44 P CA 0.361 63.182 63.100 -0.465 0.000 0.770 44 P CB 0.508 32.117 31.700 -0.151 0.000 0.836 45 T N -0.500 114.015 114.554 -0.066 0.000 2.652 45 T HA -0.258 4.050 4.350 -0.069 0.000 0.267 45 T C 1.624 176.390 174.700 0.111 0.000 1.039 45 T CA 1.214 63.305 62.100 -0.014 0.000 1.153 45 T CB -1.368 67.528 68.868 0.046 0.000 0.863 45 T HN 0.266 nan 8.240 nan 0.000 0.428 46 F N 2.966 122.967 119.950 0.084 0.000 2.120 46 F HA -0.115 4.367 4.527 -0.076 0.000 0.300 46 F C 1.875 177.806 175.800 0.217 0.000 1.095 46 F CA 1.957 60.065 58.000 0.180 0.000 1.249 46 F CB -0.348 38.696 39.000 0.074 0.000 0.995 46 F HN 0.169 nan 8.300 nan 0.000 0.480 47 D N -0.787 119.723 120.400 0.184 0.000 2.277 47 D HA -0.090 4.508 4.640 -0.069 0.000 0.208 47 D C 2.310 178.607 176.300 -0.005 0.000 0.962 47 D CA 1.257 55.301 54.000 0.073 0.000 0.865 47 D CB -0.390 40.431 40.800 0.035 0.000 0.939 47 D HN 0.410 nan 8.370 nan 0.000 0.510 48 S N -0.299 115.362 115.700 -0.065 0.000 2.561 48 S HA -0.037 4.391 4.470 -0.069 0.000 0.225 48 S C 1.788 176.273 174.600 -0.192 0.000 0.977 48 S CA -0.150 57.949 58.200 -0.169 0.000 0.926 48 S CB -0.600 62.449 63.200 -0.251 0.000 0.769 48 S HN 0.052 nan 8.310 nan 0.000 0.533 49 F N 3.087 122.937 119.950 -0.168 0.000 2.095 49 F HA -0.063 4.427 4.527 -0.061 0.000 0.298 49 F C 2.690 178.420 175.800 -0.116 0.000 1.104 49 F CA 1.697 59.603 58.000 -0.157 0.000 1.232 49 F CB 0.031 38.894 39.000 -0.229 0.000 0.987 49 F HN 0.402 nan 8.300 nan 0.000 0.475 50 E N -1.770 118.478 120.200 0.081 0.000 2.641 50 E HA 0.206 4.515 4.350 -0.069 0.000 0.224 50 E C -0.056 176.545 176.600 0.003 0.000 0.951 50 E CA 0.142 56.563 56.400 0.035 0.000 1.102 50 E CB 0.127 29.848 29.700 0.035 0.000 1.091 50 E HN 0.078 nan 8.360 nan 0.000 0.507 51 S N 0.999 116.683 115.700 -0.026 0.000 2.501 51 S HA 0.662 5.091 4.470 -0.069 0.000 0.301 51 S C -0.397 174.152 174.600 -0.086 0.000 1.096 51 S CA -0.470 57.700 58.200 -0.050 0.000 1.063 51 S CB 1.460 64.630 63.200 -0.049 0.000 1.042 51 S HN 0.155 nan 8.310 nan 0.000 0.494 52 M N 2.716 122.256 119.600 -0.100 0.000 2.591 52 M HA 0.442 4.880 4.480 -0.069 0.000 0.306 52 M C -0.812 175.429 176.300 -0.099 0.000 1.190 52 M CA -0.835 54.399 55.300 -0.110 0.000 0.889 52 M CB 1.726 34.248 32.600 -0.130 0.000 1.728 52 M HN 0.538 nan 8.290 nan 0.000 0.458 53 N N 0.569 119.236 118.700 -0.055 0.000 2.458 53 N HA 0.549 5.248 4.740 -0.069 0.000 0.271 53 N C -1.279 174.238 175.510 0.012 0.000 1.210 53 N CA -0.371 52.691 53.050 0.021 0.000 0.978 53 N CB 1.407 39.998 38.487 0.173 0.000 1.206 53 N HN 0.285 nan 8.380 nan 0.000 0.536 54 V N 0.756 120.708 119.914 0.063 0.000 2.555 54 V HA 0.380 4.459 4.120 -0.069 0.000 0.302 54 V C -0.139 176.050 176.094 0.158 0.000 1.038 54 V CA -0.897 61.428 62.300 0.041 0.000 0.887 54 V CB 1.805 33.608 31.823 -0.034 0.000 0.991 54 V HN 0.468 nan 8.190 nan 0.000 0.434 55 V N 3.747 123.744 119.914 0.139 0.000 2.384 55 V HA 0.649 4.728 4.120 -0.069 0.000 0.287 55 V C -0.522 175.665 176.094 0.156 0.000 1.020 55 V CA -0.637 61.778 62.300 0.191 0.000 0.850 55 V CB 1.206 33.141 31.823 0.185 0.000 0.987 55 V HN 0.639 nan 8.190 nan 0.000 0.436 56 L N 6.766 128.079 121.223 0.150 0.000 2.289 56 L HA 0.786 5.084 4.340 -0.069 0.000 0.285 56 L C 0.072 177.002 176.870 0.100 0.000 1.049 56 L CA -0.421 54.477 54.840 0.097 0.000 0.804 56 L CB 1.619 43.713 42.059 0.058 0.000 1.195 56 L HN 0.877 nan 8.230 nan 0.000 0.428 57 M N 1.186 120.831 119.600 0.076 0.000 2.520 57 M HA 0.663 5.101 4.480 -0.069 0.000 0.283 57 M C -0.304 176.010 176.300 0.024 0.000 1.237 57 M CA -0.648 54.687 55.300 0.057 0.000 0.885 57 M CB 1.911 34.593 32.600 0.137 0.000 1.727 57 M HN 0.460 nan 8.290 nan 0.000 0.468 58 G N 1.078 109.869 108.800 -0.016 0.000 2.636 58 G HA2 0.202 4.121 3.960 -0.069 0.000 0.246 58 G HA3 0.202 4.121 3.960 -0.069 0.000 0.246 58 G C 0.433 175.361 174.900 0.046 0.000 1.216 58 G CA -0.457 44.636 45.100 -0.011 0.000 0.854 58 G HN 0.920 nan 8.290 nan 0.000 0.572 59 R N 0.296 120.817 120.500 0.034 0.000 2.070 59 R HA -0.080 4.218 4.340 -0.069 0.000 0.233 59 R C 2.342 178.706 176.300 0.107 0.000 1.137 59 R CA 1.258 57.403 56.100 0.075 0.000 0.945 59 R CB -0.347 29.971 30.300 0.029 0.000 0.845 59 R HN 0.426 nan 8.270 nan 0.000 0.430 60 K N 0.013 120.442 120.400 0.048 0.000 2.089 60 K HA -0.119 4.159 4.320 -0.069 0.000 0.210 60 K C 2.058 178.675 176.600 0.029 0.000 1.048 60 K CA 2.031 58.335 56.287 0.029 0.000 0.926 60 K CB -0.757 31.741 32.500 -0.004 0.000 0.714 60 K HN 0.289 nan 8.250 nan 0.000 0.448 61 T N 0.647 115.219 114.554 0.030 0.000 2.777 61 T HA -0.138 4.171 4.350 -0.069 0.000 0.266 61 T C 1.355 176.111 174.700 0.094 0.000 1.040 61 T CA 0.885 63.000 62.100 0.026 0.000 1.141 61 T CB -0.247 68.616 68.868 -0.008 0.000 0.868 61 T HN 0.445 nan 8.240 nan 0.000 0.444 62 W N 2.244 123.532 121.300 -0.021 0.000 2.342 62 W HA -0.142 4.475 4.660 -0.072 0.000 0.297 62 W C 1.649 178.167 176.519 -0.002 0.000 1.213 62 W CA 1.316 58.661 57.345 0.000 0.000 1.251 62 W CB -0.127 29.335 29.460 0.004 0.000 1.136 62 W HN 0.410 nan 8.180 nan 0.000 0.526 63 E N -0.034 120.230 120.200 0.106 0.000 2.152 63 E HA -0.180 4.129 4.350 -0.069 0.000 0.192 63 E C 2.361 178.918 176.600 -0.071 0.000 0.983 63 E CA 1.634 58.035 56.400 0.001 0.000 0.818 63 E CB -0.256 29.479 29.700 0.058 0.000 0.758 63 E HN 0.173 nan 8.360 nan 0.000 0.467 64 S N 0.420 116.087 115.700 -0.056 0.000 2.481 64 S HA -0.015 4.414 4.470 -0.069 0.000 0.231 64 S C 0.938 175.482 174.600 -0.093 0.000 0.996 64 S CA 0.009 58.164 58.200 -0.074 0.000 0.942 64 S CB -0.253 62.901 63.200 -0.076 0.000 0.768 64 S HN 0.050 nan 8.310 nan 0.000 0.520 65 I N 2.833 123.328 120.570 -0.124 0.000 2.529 65 I HA 0.281 4.409 4.170 -0.069 0.000 0.284 65 I C -2.386 173.670 176.117 -0.101 0.000 1.082 65 I CA -2.572 58.663 61.300 -0.109 0.000 1.406 65 I CB 0.736 38.647 38.000 -0.148 0.000 1.405 65 I HN 0.019 nan 8.210 nan 0.000 0.548 66 P HA -0.036 nan 4.420 nan 0.000 0.265 66 P C 0.946 178.166 177.300 -0.134 0.000 1.193 66 P CA 0.041 63.134 63.100 -0.012 0.000 0.765 66 P CB 0.628 32.412 31.700 0.141 0.000 0.823 67 L N 3.604 124.716 121.223 -0.186 0.000 2.089 67 L HA -0.305 3.993 4.340 -0.069 0.000 0.213 67 L C 2.098 178.805 176.870 -0.273 0.000 1.079 67 L CA 1.970 56.674 54.840 -0.226 0.000 0.758 67 L CB -0.337 41.626 42.059 -0.161 0.000 0.891 67 L HN 0.513 nan 8.230 nan 0.000 0.433 68 Q N -1.780 117.788 119.800 -0.386 0.000 2.364 68 Q HA -0.187 4.111 4.340 -0.069 0.000 0.207 68 Q C 1.315 176.944 176.000 -0.619 0.000 0.970 68 Q CA 1.538 57.008 55.803 -0.555 0.000 0.888 68 Q CB -0.327 27.974 28.738 -0.728 0.000 0.951 68 Q HN 0.449 nan 8.270 nan 0.000 0.469 69 F N 0.841 120.723 119.950 -0.113 0.000 2.695 69 F HA 0.336 4.824 4.527 -0.065 0.000 0.303 69 F C 0.276 175.994 175.800 -0.137 0.000 1.091 69 F CA -0.498 57.445 58.000 -0.095 0.000 1.300 69 F CB 0.434 39.392 39.000 -0.071 0.000 1.071 69 F HN -0.099 nan 8.300 nan 0.000 0.578 70 R N 1.594 122.008 120.500 -0.142 0.000 2.474 70 R HA 0.396 4.695 4.340 -0.069 0.000 0.295 70 R C -2.409 173.845 176.300 -0.078 0.000 0.980 70 R CA -1.920 53.999 56.100 -0.303 0.000 0.934 70 R CB 0.091 29.824 30.300 -0.945 0.000 1.101 70 R HN -0.146 nan 8.270 nan 0.000 0.469 71 P HA -0.008 nan 4.420 nan 0.000 0.269 71 P C -0.258 177.139 177.300 0.162 0.000 1.209 71 P CA -0.161 63.123 63.100 0.308 0.000 0.776 71 P CB 0.675 32.592 31.700 0.362 0.000 0.876 72 L N 2.039 123.378 121.223 0.193 0.000 2.660 72 L HA -0.025 4.273 4.340 -0.069 0.000 0.272 72 L C 1.372 178.312 176.870 0.116 0.000 1.194 72 L CA 0.426 55.358 54.840 0.152 0.000 0.945 72 L CB -0.572 41.595 42.059 0.180 0.000 1.212 72 L HN 0.352 nan 8.230 nan 0.000 0.490 73 K N 2.521 122.976 120.400 0.093 0.000 2.448 73 K HA 0.110 4.388 4.320 -0.069 0.000 0.278 73 K C 1.140 177.757 176.600 0.027 0.000 1.009 73 K CA 0.901 57.225 56.287 0.063 0.000 0.995 73 K CB 0.454 32.991 32.500 0.062 0.000 0.917 73 K HN 0.847 nan 8.250 nan 0.000 0.481 74 G N 2.771 111.582 108.800 0.020 0.000 2.168 74 G HA2 -0.316 3.603 3.960 -0.069 0.000 0.263 74 G HA3 -0.316 3.603 3.960 -0.069 0.000 0.263 74 G C -0.192 174.694 174.900 -0.022 0.000 0.977 74 G CA 0.355 45.450 45.100 -0.009 0.000 0.659 74 G HN 0.583 nan 8.290 nan 0.000 0.533 75 R N -0.982 119.518 120.500 0.000 0.000 2.750 75 R HA 0.671 4.970 4.340 -0.069 0.000 0.281 75 R C 0.013 176.330 176.300 0.028 0.000 0.972 75 R CA -1.052 55.046 56.100 -0.003 0.000 0.912 75 R CB 1.522 31.820 30.300 -0.004 0.000 1.187 75 R HN 0.160 nan 8.270 nan 0.000 0.464 76 I N 2.290 122.858 120.570 -0.003 0.000 2.436 76 I HA 0.063 4.192 4.170 -0.069 0.000 0.289 76 I C -0.003 176.167 176.117 0.089 0.000 1.083 76 I CA 0.267 61.584 61.300 0.028 0.000 1.372 76 I CB 0.277 38.213 38.000 -0.107 0.000 1.408 76 I HN 0.356 nan 8.210 nan 0.000 0.516 77 N N 6.046 124.827 118.700 0.135 0.000 2.438 77 N HA 0.458 5.156 4.740 -0.069 0.000 0.282 77 N C -1.100 174.472 175.510 0.102 0.000 1.037 77 N CA -0.498 52.638 53.050 0.144 0.000 0.942 77 N CB 2.428 41.050 38.487 0.226 0.000 1.136 77 N HN 0.201 nan 8.380 nan 0.000 0.481 78 V N 2.531 122.489 119.914 0.073 0.000 2.531 78 V HA 0.288 4.367 4.120 -0.069 0.000 0.301 78 V C 0.044 176.119 176.094 -0.031 0.000 1.034 78 V CA -0.828 61.492 62.300 0.032 0.000 0.865 78 V CB 1.935 33.781 31.823 0.038 0.000 0.995 78 V HN 0.311 nan 8.190 nan 0.000 0.424 79 V N 5.707 125.539 119.914 -0.137 0.000 2.439 79 V HA 0.453 4.532 4.120 -0.069 0.000 0.282 79 V C -0.183 175.859 176.094 -0.087 0.000 1.039 79 V CA -0.541 61.675 62.300 -0.141 0.000 0.913 79 V CB 1.719 33.343 31.823 -0.332 0.000 0.983 79 V HN 0.576 nan 8.190 nan 0.000 0.460 80 I N 4.338 124.881 120.570 -0.045 0.000 2.304 80 I HA 0.464 4.593 4.170 -0.069 0.000 0.291 80 I C 0.272 176.367 176.117 -0.037 0.000 1.018 80 I CA 0.169 61.450 61.300 -0.032 0.000 1.260 80 I CB 0.931 38.924 38.000 -0.013 0.000 1.390 80 I HN 0.723 nan 8.210 nan 0.000 0.475 81 T N 5.643 120.169 114.554 -0.047 0.000 3.109 81 T HA 0.291 4.600 4.350 -0.069 0.000 0.311 81 T C 0.429 175.099 174.700 -0.051 0.000 1.011 81 T CA -0.710 61.364 62.100 -0.044 0.000 1.026 81 T CB 0.751 69.589 68.868 -0.049 0.000 1.047 81 T HN 0.578 nan 8.240 nan 0.000 0.448 82 R N 3.558 124.032 120.500 -0.043 0.000 2.500 82 R HA 0.196 4.495 4.340 -0.069 0.000 0.212 82 R C 0.271 176.541 176.300 -0.049 0.000 1.330 82 R CA 0.369 56.439 56.100 -0.050 0.000 1.262 82 R CB -0.474 29.806 30.300 -0.033 0.000 0.998 82 R HN 0.492 nan 8.270 nan 0.000 0.484 83 N N 0.182 118.852 118.700 -0.050 0.000 3.029 83 N HA -0.029 4.669 4.740 -0.069 0.000 0.198 83 N C -1.717 173.768 175.510 -0.042 0.000 1.444 83 N CA -0.266 52.760 53.050 -0.040 0.000 0.784 83 N CB 0.426 38.897 38.487 -0.028 0.000 1.539 83 N HN 0.183 nan 8.380 nan 0.000 0.582 84 E N 1.071 121.242 120.200 -0.049 0.000 1.865 84 E HA 0.240 4.548 4.350 -0.069 0.000 0.269 84 E C 0.157 176.735 176.600 -0.037 0.000 1.177 84 E CA 0.054 56.424 56.400 -0.049 0.000 0.932 84 E CB 0.454 30.122 29.700 -0.054 0.000 1.066 84 E HN 0.614 nan 8.360 nan 0.000 0.405 85 S N 2.247 117.927 115.700 -0.035 0.000 4.286 85 S HA 0.173 4.602 4.470 -0.069 0.000 0.205 85 S C 0.777 175.363 174.600 -0.023 0.000 1.133 85 S CA -0.565 57.620 58.200 -0.025 0.000 1.710 85 S CB -0.104 63.084 63.200 -0.020 0.000 1.150 85 S HN 0.297 nan 8.310 nan 0.000 0.773 86 L N 0.299 121.512 121.223 -0.017 0.000 2.463 86 L HA 0.460 4.759 4.340 -0.069 0.000 0.219 86 L C 0.401 177.265 176.870 -0.010 0.000 1.088 86 L CA 0.140 54.973 54.840 -0.012 0.000 0.849 86 L CB -1.777 40.279 42.059 -0.005 0.000 1.012 86 L HN 0.516 nan 8.230 nan 0.000 0.468 87 D N 0.901 121.294 120.400 -0.011 0.000 2.777 87 D HA -0.105 4.494 4.640 -0.069 0.000 0.218 87 D C 0.259 176.551 176.300 -0.014 0.000 1.153 87 D CA 0.671 54.668 54.000 -0.005 0.000 0.846 87 D CB 0.628 41.411 40.800 -0.029 0.000 1.209 87 D HN -0.001 nan 8.370 nan 0.000 0.517 88 L N 1.670 122.902 121.223 0.015 0.000 2.770 88 L HA 0.804 5.102 4.340 -0.069 0.000 0.229 88 L C 1.026 177.891 176.870 -0.009 0.000 1.173 88 L CA 0.210 55.058 54.840 0.013 0.000 0.871 88 L CB 0.187 42.272 42.059 0.043 0.000 1.682 88 L HN 0.797 nan 8.230 nan 0.000 0.523 89 G N -0.046 108.764 108.800 0.016 0.000 2.326 89 G HA2 -0.078 3.840 3.960 -0.069 0.000 0.299 89 G HA3 -0.078 3.840 3.960 -0.069 0.000 0.299 89 G C 0.105 175.013 174.900 0.015 0.000 1.643 89 G CA -0.046 45.078 45.100 0.040 0.000 0.916 89 G HN 0.662 nan 8.290 nan 0.000 0.700 90 N N 0.177 118.905 118.700 0.046 0.000 2.503 90 N HA 0.189 4.888 4.740 -0.069 0.000 0.189 90 N C 1.365 176.870 175.510 -0.009 0.000 1.048 90 N CA 2.190 55.254 53.050 0.024 0.000 0.905 90 N CB 0.231 38.742 38.487 0.040 0.000 0.951 90 N HN 1.846 nan 8.380 nan 0.000 0.446 91 G N -1.226 107.545 108.800 -0.048 0.000 5.005 91 G HA2 0.180 4.098 3.960 -0.069 0.000 0.222 91 G HA3 0.180 4.098 3.960 -0.069 0.000 0.222 91 G C -1.173 173.563 174.900 -0.273 0.000 1.437 91 G CA -0.573 44.456 45.100 -0.119 0.000 0.894 91 G HN 0.181 nan 8.290 nan 0.000 0.394 92 I N 3.160 123.587 120.570 -0.239 0.000 2.291 92 I HA 0.371 4.499 4.170 -0.069 0.000 0.290 92 I C 0.192 176.122 176.117 -0.311 0.000 1.050 92 I CA -1.052 60.057 61.300 -0.317 0.000 1.245 92 I CB 0.148 37.960 38.000 -0.314 0.000 1.405 92 I HN 0.186 nan 8.210 nan 0.000 0.478 93 H N 4.387 123.387 119.070 -0.118 0.000 3.034 93 H HA 0.095 4.608 4.556 -0.071 0.000 0.324 93 H C 0.102 175.336 175.328 -0.156 0.000 1.015 93 H CA 0.171 56.160 56.048 -0.097 0.000 1.429 93 H CB 0.805 30.549 29.762 -0.030 0.000 1.429 93 H HN 0.388 nan 8.280 nan 0.000 0.585 94 S N 1.238 116.952 115.700 0.023 0.000 2.519 94 S HA 0.681 5.109 4.470 -0.069 0.000 0.309 94 S C -0.744 173.846 174.600 -0.016 0.000 1.100 94 S CA -0.483 57.688 58.200 -0.047 0.000 1.059 94 S CB 0.689 63.849 63.200 -0.066 0.000 1.008 94 S HN 0.859 nan 8.310 nan 0.000 0.478 95 A N 3.429 126.233 122.820 -0.027 0.000 2.469 95 A HA 0.648 4.926 4.320 -0.069 0.000 0.299 95 A C 0.422 177.980 177.584 -0.044 0.000 1.098 95 A CA -0.802 51.226 52.037 -0.015 0.000 0.737 95 A CB 1.201 20.220 19.000 0.031 0.000 1.312 95 A HN 0.894 nan 8.150 nan 0.000 0.414 96 K N -0.175 120.164 120.400 -0.100 0.000 2.426 96 K HA 0.202 4.481 4.320 -0.069 0.000 0.193 96 K C 0.401 176.954 176.600 -0.078 0.000 1.028 96 K CA 1.090 57.291 56.287 -0.143 0.000 1.047 96 K CB -0.030 32.312 32.500 -0.264 0.000 0.821 96 K HN 0.828 nan 8.250 nan 0.000 0.513 97 S N -0.965 114.749 115.700 0.024 0.000 2.643 97 S HA 0.207 4.635 4.470 -0.069 0.000 0.270 97 S C 0.276 174.950 174.600 0.123 0.000 1.166 97 S CA -0.983 57.282 58.200 0.109 0.000 0.815 97 S CB 0.926 64.260 63.200 0.224 0.000 1.139 97 S HN -0.002 nan 8.310 nan 0.000 0.472 98 L N 1.269 122.556 121.223 0.105 0.000 2.027 98 L HA 0.088 4.386 4.340 -0.069 0.000 0.206 98 L C 1.891 178.809 176.870 0.080 0.000 1.074 98 L CA 2.132 57.013 54.840 0.067 0.000 0.745 98 L CB -1.138 40.962 42.059 0.068 0.000 0.898 98 L HN 0.842 nan 8.230 nan 0.000 0.433 99 D N -1.739 118.745 120.400 0.140 0.000 2.178 99 D HA -0.174 4.424 4.640 -0.069 0.000 0.202 99 D C 1.993 178.303 176.300 0.017 0.000 0.974 99 D CA 1.022 55.084 54.000 0.102 0.000 0.841 99 D CB -0.046 40.810 40.800 0.094 0.000 0.953 99 D HN 0.536 nan 8.370 nan 0.000 0.478 100 H N 0.593 119.686 119.070 0.038 0.000 2.389 100 H HA 0.011 4.525 4.556 -0.070 0.000 0.299 100 H C 2.130 177.452 175.328 -0.010 0.000 1.081 100 H CA 1.072 57.130 56.048 0.017 0.000 1.345 100 H CB 0.182 29.949 29.762 0.008 0.000 1.393 100 H HN 0.073 nan 8.280 nan 0.000 0.520 101 A N 1.515 124.396 122.820 0.102 0.000 1.873 101 A HA -0.171 4.108 4.320 -0.069 0.000 0.218 101 A C 2.666 180.204 177.584 -0.076 0.000 1.193 101 A CA 1.366 53.404 52.037 0.001 0.000 0.629 101 A CB -0.988 18.007 19.000 -0.008 0.000 0.826 101 A HN 0.260 nan 8.150 nan 0.000 0.447 102 L N -0.865 120.312 121.223 -0.076 0.000 2.017 102 L HA -0.209 4.090 4.340 -0.069 0.000 0.208 102 L C 2.785 179.581 176.870 -0.124 0.000 1.073 102 L CA 1.732 56.464 54.840 -0.181 0.000 0.745 102 L CB -0.670 41.392 42.059 0.005 0.000 0.894 102 L HN 0.487 nan 8.230 nan 0.000 0.432 103 E N 0.802 121.025 120.200 0.038 0.000 2.097 103 E HA -0.274 4.035 4.350 -0.069 0.000 0.196 103 E C 2.216 178.829 176.600 0.021 0.000 1.000 103 E CA 1.666 58.114 56.400 0.080 0.000 0.804 103 E CB -0.187 29.525 29.700 0.021 0.000 0.740 103 E HN 0.337 nan 8.360 nan 0.000 0.454 104 L N 0.762 121.968 121.223 -0.027 0.000 2.046 104 L HA -0.162 4.136 4.340 -0.069 0.000 0.208 104 L C 2.401 179.201 176.870 -0.117 0.000 1.077 104 L CA 1.463 56.261 54.840 -0.069 0.000 0.747 104 L CB -0.455 41.554 42.059 -0.082 0.000 0.896 104 L HN 0.136 nan 8.230 nan 0.000 0.432 105 L N -1.934 119.194 121.223 -0.158 0.000 2.056 105 L HA -0.196 4.102 4.340 -0.069 0.000 0.207 105 L C 2.408 179.253 176.870 -0.041 0.000 1.078 105 L CA 1.064 55.840 54.840 -0.107 0.000 0.749 105 L CB -0.750 41.134 42.059 -0.293 0.000 0.901 105 L HN 0.231 nan 8.230 nan 0.000 0.433 106 Y N -0.264 120.066 120.300 0.050 0.000 2.352 106 Y HA -0.178 4.330 4.550 -0.070 0.000 0.292 106 Y C 2.742 178.649 175.900 0.011 0.000 1.136 106 Y CA 0.969 59.095 58.100 0.042 0.000 1.227 106 Y CB -0.545 37.928 38.460 0.022 0.000 0.991 106 Y HN 0.120 nan 8.280 nan 0.000 0.545 107 R N -0.189 120.374 120.500 0.105 0.000 2.062 107 R HA -0.098 4.201 4.340 -0.069 0.000 0.229 107 R C 1.770 178.031 176.300 -0.066 0.000 1.128 107 R CA 1.917 58.029 56.100 0.020 0.000 0.960 107 R CB -0.415 29.884 30.300 -0.002 0.000 0.855 107 R HN 0.140 nan 8.270 nan 0.000 0.432 108 T N -0.545 113.908 114.554 -0.168 0.000 2.951 108 T HA -0.057 4.252 4.350 -0.069 0.000 0.268 108 T C -0.096 174.203 174.700 -0.669 0.000 1.073 108 T CA 1.018 62.852 62.100 -0.443 0.000 1.134 108 T CB -0.033 68.444 68.868 -0.651 0.000 0.884 108 T HN 0.263 nan 8.240 nan 0.000 0.479 109 Y N 1.258 121.555 120.300 -0.006 0.000 2.557 109 Y HA 0.563 5.074 4.550 -0.064 0.000 0.352 109 Y C 0.961 176.893 175.900 0.053 0.000 0.918 109 Y CA -1.365 56.746 58.100 0.018 0.000 1.232 109 Y CB 0.193 38.652 38.460 -0.001 0.000 1.235 109 Y HN 0.086 nan 8.280 nan 0.000 0.596 110 G N 0.055 108.921 108.800 0.110 0.000 2.528 110 G HA2 0.336 4.254 3.960 -0.069 0.000 0.289 110 G HA3 0.336 4.254 3.960 -0.069 0.000 0.289 110 G C -0.183 174.766 174.900 0.083 0.000 1.192 110 G CA -0.837 44.324 45.100 0.102 0.000 0.921 110 G HN 0.334 nan 8.290 nan 0.000 0.512 111 S N -0.010 115.729 115.700 0.065 0.000 2.571 111 S HA 0.312 4.741 4.470 -0.069 0.000 0.297 111 S C 0.345 174.964 174.600 0.032 0.000 1.234 111 S CA 0.377 58.605 58.200 0.046 0.000 1.120 111 S CB 0.994 64.215 63.200 0.034 0.000 0.923 111 S HN 0.701 nan 8.310 nan 0.000 0.504 112 E N 0.097 120.315 120.200 0.030 0.000 3.225 112 E HA -0.087 4.221 4.350 -0.069 0.000 0.341 112 E C -0.194 176.416 176.600 0.017 0.000 0.468 112 E CA 0.632 57.042 56.400 0.017 0.000 1.681 112 E CB -1.290 28.415 29.700 0.008 0.000 2.622 112 E HN 0.667 nan 8.360 nan 0.000 0.521 113 S N 0.322 116.043 115.700 0.035 0.000 2.565 113 S HA 0.436 4.865 4.470 -0.069 0.000 0.290 113 S C 1.292 175.936 174.600 0.073 0.000 1.150 113 S CA 0.475 58.705 58.200 0.050 0.000 1.058 113 S CB 1.286 64.537 63.200 0.086 0.000 1.032 113 S HN 0.185 nan 8.310 nan 0.000 0.510 114 S N 2.630 118.374 115.700 0.074 0.000 2.461 114 S HA 0.082 4.510 4.470 -0.069 0.000 0.228 114 S C 0.436 175.090 174.600 0.090 0.000 1.005 114 S CA 0.033 58.273 58.200 0.067 0.000 0.942 114 S CB -0.328 62.904 63.200 0.052 0.000 0.776 114 S HN 0.490 nan 8.310 nan 0.000 0.514 115 V N 2.829 122.834 119.914 0.151 0.000 2.394 115 V HA 0.461 4.539 4.120 -0.069 0.000 0.282 115 V C -0.466 175.730 176.094 0.171 0.000 1.031 115 V CA -0.624 61.767 62.300 0.152 0.000 0.881 115 V CB 1.349 33.288 31.823 0.193 0.000 0.982 115 V HN 0.306 nan 8.190 nan 0.000 0.451 116 Q N 3.487 123.323 119.800 0.060 0.000 2.342 116 Q HA 0.599 4.897 4.340 -0.069 0.000 0.267 116 Q C -0.710 175.271 176.000 -0.031 0.000 1.038 116 Q CA -0.679 55.154 55.803 0.051 0.000 0.832 116 Q CB 3.051 31.820 28.738 0.051 0.000 1.323 116 Q HN 0.662 nan 8.270 nan 0.000 0.448 117 I N 2.020 122.578 120.570 -0.020 0.000 2.371 117 I HA 0.077 4.206 4.170 -0.069 0.000 0.290 117 I C 1.615 177.715 176.117 -0.029 0.000 1.028 117 I CA 0.047 61.302 61.300 -0.074 0.000 1.345 117 I CB 0.590 38.556 38.000 -0.058 0.000 1.407 117 I HN 0.641 nan 8.210 nan 0.000 0.501 118 N N 5.924 124.593 118.700 -0.053 0.000 2.349 118 N HA 0.155 4.853 4.740 -0.069 0.000 0.202 118 N C 0.405 175.894 175.510 -0.035 0.000 1.041 118 N CA 0.228 53.251 53.050 -0.045 0.000 0.970 118 N CB 0.495 38.932 38.487 -0.084 0.000 1.173 118 N HN 0.484 nan 8.380 nan 0.000 0.493 119 R N 0.227 120.700 120.500 -0.044 0.000 2.778 119 R HA 0.547 4.845 4.340 -0.069 0.000 0.277 119 R C -0.831 175.398 176.300 -0.119 0.000 0.977 119 R CA -0.561 55.480 56.100 -0.098 0.000 0.950 119 R CB 2.274 32.475 30.300 -0.165 0.000 1.165 119 R HN 0.277 nan 8.270 nan 0.000 0.474 120 I N 2.613 123.059 120.570 -0.207 0.000 2.378 120 I HA 0.349 4.477 4.170 -0.069 0.000 0.291 120 I C -0.924 175.022 176.117 -0.285 0.000 0.992 120 I CA -0.481 60.733 61.300 -0.143 0.000 1.154 120 I CB 1.091 39.033 38.000 -0.097 0.000 1.315 120 I HN 0.324 nan 8.210 nan 0.000 0.448 121 F N 5.011 125.004 119.950 0.071 0.000 2.495 121 F HA 0.479 4.964 4.527 -0.069 0.000 0.327 121 F C 0.017 175.883 175.800 0.111 0.000 1.103 121 F CA -0.871 57.196 58.000 0.111 0.000 0.949 121 F CB 1.958 41.024 39.000 0.110 0.000 1.142 121 F HN 0.002 nan 8.300 nan 0.000 0.457 122 V N 5.115 125.218 119.914 0.315 0.000 2.370 122 V HA 0.221 4.299 4.120 -0.069 0.000 0.279 122 V C 0.680 177.000 176.094 0.376 0.000 1.029 122 V CA -0.343 62.118 62.300 0.268 0.000 0.870 122 V CB 1.185 33.141 31.823 0.222 0.000 0.984 122 V HN 0.766 nan 8.190 nan 0.000 0.451 123 I N 2.180 122.915 120.570 0.275 0.000 4.082 123 I HA 0.766 4.895 4.170 -0.069 0.000 0.337 123 I C 0.759 176.914 176.117 0.063 0.000 1.352 123 I CA 0.431 61.921 61.300 0.317 0.000 1.097 123 I CB 0.235 38.476 38.000 0.402 0.000 1.048 123 I HN 0.734 nan 8.210 nan 0.000 0.393 124 G N 0.744 109.362 108.800 -0.304 0.000 2.306 124 G HA2 0.346 4.265 3.960 -0.069 0.000 0.262 124 G HA3 0.346 4.265 3.960 -0.069 0.000 0.262 124 G C 0.032 174.597 174.900 -0.558 0.000 1.263 124 G CA -0.072 44.400 45.100 -1.047 0.000 1.088 124 G HN 1.436 nan 8.290 nan 0.000 0.489 125 G N -1.542 106.977 108.800 -0.468 0.000 3.295 125 G HA2 0.421 4.340 3.960 -0.069 0.000 0.686 125 G HA3 0.421 4.340 3.960 -0.069 0.000 0.686 125 G C 1.204 175.878 174.900 -0.376 0.000 0.958 125 G CA 0.790 45.698 45.100 -0.319 0.000 0.787 125 G HN 2.469 nan 8.290 nan 0.000 0.523 126 A N 1.935 124.712 122.820 -0.071 0.000 1.927 126 A HA -0.184 4.094 4.320 -0.069 0.000 0.220 126 A C 2.322 179.894 177.584 -0.020 0.000 1.185 126 A CA 2.567 54.644 52.037 0.066 0.000 0.639 126 A CB -0.345 18.696 19.000 0.068 0.000 0.820 126 A HN 0.911 nan 8.150 nan 0.000 0.451 127 Q N -1.100 118.670 119.800 -0.051 0.000 2.083 127 Q HA 0.029 4.327 4.340 -0.069 0.000 0.198 127 Q C 2.167 178.139 176.000 -0.046 0.000 0.969 127 Q CA 1.021 56.800 55.803 -0.039 0.000 0.838 127 Q CB -0.205 28.515 28.738 -0.030 0.000 0.900 127 Q HN 0.690 nan 8.270 nan 0.000 0.436 128 L N -0.265 120.903 121.223 -0.092 0.000 2.093 128 L HA -0.184 4.114 4.340 -0.069 0.000 0.208 128 L C 1.867 178.729 176.870 -0.014 0.000 1.085 128 L CA 1.207 56.002 54.840 -0.075 0.000 0.755 128 L CB -0.166 41.819 42.059 -0.123 0.000 0.904 128 L HN 0.293 nan 8.230 nan 0.000 0.435 129 Y N 0.435 120.699 120.300 -0.061 0.000 2.256 129 Y HA -0.296 4.211 4.550 -0.072 0.000 0.288 129 Y C 2.664 178.438 175.900 -0.211 0.000 1.155 129 Y CA 1.277 59.297 58.100 -0.134 0.000 1.203 129 Y CB -0.554 37.721 38.460 -0.308 0.000 0.980 129 Y HN 0.198 nan 8.280 nan 0.000 0.530 130 K N 0.031 120.417 120.400 -0.023 0.000 2.025 130 K HA -0.124 4.154 4.320 -0.069 0.000 0.207 130 K C 2.322 178.918 176.600 -0.006 0.000 1.049 130 K CA 1.083 57.329 56.287 -0.069 0.000 0.933 130 K CB -0.225 32.239 32.500 -0.061 0.000 0.714 130 K HN 0.194 nan 8.250 nan 0.000 0.438 131 A N 1.216 124.052 122.820 0.027 0.000 1.908 131 A HA -0.144 4.135 4.320 -0.069 0.000 0.218 131 A C 2.313 179.963 177.584 0.109 0.000 1.181 131 A CA 2.022 54.099 52.037 0.066 0.000 0.627 131 A CB -0.756 18.284 19.000 0.065 0.000 0.818 131 A HN 0.506 nan 8.150 nan 0.000 0.445 132 A N -0.942 121.941 122.820 0.105 0.000 1.898 132 A HA -0.090 4.188 4.320 -0.069 0.000 0.216 132 A C 2.125 179.800 177.584 0.152 0.000 1.181 132 A CA 1.878 53.996 52.037 0.135 0.000 0.620 132 A CB -0.470 18.623 19.000 0.155 0.000 0.819 132 A HN 0.417 nan 8.150 nan 0.000 0.442 133 M N 0.186 119.842 119.600 0.094 0.000 2.279 133 M HA -0.115 4.323 4.480 -0.069 0.000 0.264 133 M C 0.759 177.116 176.300 0.095 0.000 1.062 133 M CA 1.197 56.545 55.300 0.079 0.000 1.099 133 M CB -1.306 31.263 32.600 -0.051 0.000 1.394 133 M HN 0.314 nan 8.290 nan 0.000 0.426 134 D N -1.388 119.064 120.400 0.086 0.000 2.347 134 D HA -0.016 4.583 4.640 -0.069 0.000 0.213 134 D C 0.573 176.932 176.300 0.100 0.000 0.985 134 D CA 0.395 54.445 54.000 0.083 0.000 0.879 134 D CB -0.335 40.502 40.800 0.062 0.000 0.919 134 D HN 0.419 nan 8.370 nan 0.000 0.526 135 H N 1.063 120.168 119.070 0.058 0.000 2.610 135 H HA 0.112 4.627 4.556 -0.068 0.000 0.336 135 H C -1.402 173.958 175.328 0.052 0.000 1.087 135 H CA -1.347 54.734 56.048 0.055 0.000 1.405 135 H CB 1.652 31.450 29.762 0.061 0.000 1.460 135 H HN -0.187 nan 8.280 nan 0.000 0.538 136 P HA -0.071 nan 4.420 nan 0.000 0.237 136 P C 0.377 177.748 177.300 0.119 0.000 1.178 136 P CA 0.701 63.793 63.100 -0.013 0.000 0.766 136 P CB 0.451 32.092 31.700 -0.098 0.000 0.876 137 K N -0.608 120.026 120.400 0.389 0.000 2.367 137 K HA 0.161 4.439 4.320 -0.069 0.000 0.194 137 K C 0.873 177.580 176.600 0.178 0.000 1.027 137 K CA -0.422 56.037 56.287 0.286 0.000 1.075 137 K CB -0.177 32.505 32.500 0.303 0.000 0.845 137 K HN 0.213 nan 8.250 nan 0.000 0.529 138 L N 3.626 124.969 121.223 0.200 0.000 2.361 138 L HA 0.045 4.343 4.340 -0.069 0.000 0.278 138 L C -0.056 176.890 176.870 0.127 0.000 1.113 138 L CA 1.024 55.954 54.840 0.149 0.000 0.849 138 L CB 0.606 42.785 42.059 0.200 0.000 1.155 138 L HN 0.190 nan 8.230 nan 0.000 0.452 139 D N 4.195 124.650 120.400 0.092 0.000 2.539 139 D HA 0.129 4.727 4.640 -0.069 0.000 0.232 139 D C 0.239 176.591 176.300 0.086 0.000 1.256 139 D CA -0.255 53.752 54.000 0.012 0.000 0.810 139 D CB 0.455 41.236 40.800 -0.031 0.000 1.090 139 D HN 0.506 nan 8.370 nan 0.000 0.519 140 R N 0.391 121.004 120.500 0.187 0.000 2.536 140 R HA 0.526 4.825 4.340 -0.069 0.000 0.269 140 R C -1.797 174.544 176.300 0.068 0.000 1.113 140 R CA -0.572 55.587 56.100 0.098 0.000 0.948 140 R CB 1.355 31.516 30.300 -0.232 0.000 1.237 140 R HN -0.045 nan 8.270 nan 0.000 0.441 141 I N 5.388 125.974 120.570 0.028 0.000 2.382 141 I HA 0.327 4.456 4.170 -0.069 0.000 0.286 141 I C -0.271 175.839 176.117 -0.012 0.000 1.002 141 I CA -0.927 60.254 61.300 -0.197 0.000 1.135 141 I CB 1.838 39.387 38.000 -0.752 0.000 1.288 141 I HN 0.416 nan 8.210 nan 0.000 0.448 142 M N 6.108 125.742 119.600 0.057 0.000 2.094 142 M HA 0.457 4.895 4.480 -0.069 0.000 0.348 142 M C -0.035 176.384 176.300 0.197 0.000 1.267 142 M CA -0.335 55.085 55.300 0.201 0.000 1.125 142 M CB 0.523 33.294 32.600 0.286 0.000 1.527 142 M HN 0.555 nan 8.290 nan 0.000 0.447 143 A N 3.070 126.035 122.820 0.241 0.000 2.318 143 A HA 0.750 5.029 4.320 -0.069 0.000 0.324 143 A C -0.060 177.648 177.584 0.207 0.000 1.170 143 A CA -0.536 51.594 52.037 0.155 0.000 0.810 143 A CB 0.708 19.809 19.000 0.168 0.000 1.198 143 A HN 0.669 nan 8.150 nan 0.000 0.484 144 T N 2.993 117.619 114.554 0.119 0.000 2.753 144 T HA 0.389 4.697 4.350 -0.069 0.000 0.297 144 T C -0.233 174.348 174.700 -0.198 0.000 0.981 144 T CA 0.113 62.228 62.100 0.025 0.000 0.956 144 T CB 0.281 69.167 68.868 0.029 0.000 0.936 144 T HN 0.511 nan 8.240 nan 0.000 0.463 145 I N 4.699 125.109 120.570 -0.266 0.000 2.325 145 I HA 0.433 4.562 4.170 -0.069 0.000 0.291 145 I C -0.710 174.989 176.117 -0.696 0.000 1.019 145 I CA -0.790 60.206 61.300 -0.507 0.000 1.302 145 I CB 0.282 37.961 38.000 -0.535 0.000 1.401 145 I HN 0.597 nan 8.210 nan 0.000 0.485 146 I N 8.721 128.870 120.570 -0.701 0.000 2.328 146 I HA 0.153 4.281 4.170 -0.069 0.000 0.287 146 I C -0.819 174.951 176.117 -0.578 0.000 1.012 146 I CA -0.519 60.393 61.300 -0.647 0.000 1.195 146 I CB 0.596 38.034 38.000 -0.936 0.000 1.350 146 I HN 0.488 nan 8.210 nan 0.000 0.464 147 Y N 6.371 126.571 120.300 -0.167 0.000 2.930 147 Y HA 0.296 4.803 4.550 -0.071 0.000 0.386 147 Y C 0.454 176.285 175.900 -0.115 0.000 1.185 147 Y CA -0.211 57.820 58.100 -0.116 0.000 1.922 147 Y CB -0.259 38.169 38.460 -0.054 0.000 2.006 147 Y HN 0.412 nan 8.280 nan 0.000 0.431 148 K N 0.282 120.599 120.400 -0.138 0.000 2.542 148 K HA 0.183 4.461 4.320 -0.069 0.000 0.259 148 K C -1.515 175.013 176.600 -0.120 0.000 0.932 148 K CA -0.671 55.550 56.287 -0.110 0.000 0.820 148 K CB 1.391 33.786 32.500 -0.176 0.000 1.345 148 K HN -0.032 nan 8.250 nan 0.000 0.432 149 D N 4.800 125.183 120.400 -0.027 0.000 2.845 149 D HA 0.187 4.785 4.640 -0.069 0.000 0.235 149 D C -0.175 176.149 176.300 0.040 0.000 1.158 149 D CA -0.327 53.682 54.000 0.014 0.000 0.990 149 D CB -0.503 40.328 40.800 0.051 0.000 1.094 149 D HN 0.436 nan 8.370 nan 0.000 0.486 150 I N 1.870 122.444 120.570 0.007 0.000 2.710 150 I HA -0.067 4.061 4.170 -0.069 0.000 0.286 150 I C 1.274 177.437 176.117 0.075 0.000 1.181 150 I CA -0.014 61.318 61.300 0.052 0.000 1.430 150 I CB 0.480 38.522 38.000 0.070 0.000 1.367 150 I HN 0.259 nan 8.210 nan 0.000 0.577 151 H N 6.220 125.309 119.070 0.031 0.000 2.975 151 H HA 0.164 4.679 4.556 -0.069 0.000 0.303 151 H C -0.966 174.346 175.328 -0.027 0.000 1.023 151 H CA -0.083 55.984 56.048 0.031 0.000 1.473 151 H CB 0.592 30.375 29.762 0.035 0.000 1.498 151 H HN 0.602 nan 8.280 nan 0.000 0.549 152 C N 3.970 122.906 119.300 -0.607 0.000 2.913 152 C HA 0.147 4.566 4.460 -0.069 0.000 0.322 152 C C 0.615 175.207 174.990 -0.663 0.000 1.292 152 C CA -0.545 58.100 59.018 -0.623 0.000 1.649 152 C CB 1.674 28.994 27.740 -0.700 0.000 2.139 152 C HN 0.955 nan 8.230 nan 0.000 0.475 153 D N -0.648 119.489 120.400 -0.439 0.000 2.540 153 D HA 0.306 4.905 4.640 -0.069 0.000 0.229 153 D C -0.504 175.744 176.300 -0.088 0.000 1.250 153 D CA 0.120 54.030 54.000 -0.150 0.000 0.817 153 D CB 0.097 40.867 40.800 -0.050 0.000 1.060 153 D HN 0.192 nan 8.370 nan 0.000 0.508 154 V N 0.638 120.346 119.914 -0.342 0.000 2.686 154 V HA 0.527 4.606 4.120 -0.069 0.000 0.306 154 V C -1.365 174.505 176.094 -0.374 0.000 1.065 154 V CA -0.773 61.433 62.300 -0.157 0.000 0.894 154 V CB 1.936 33.694 31.823 -0.107 0.000 1.004 154 V HN -0.009 nan 8.190 nan 0.000 0.424 155 F N 2.994 122.981 119.950 0.061 0.000 2.563 155 F HA 0.568 5.054 4.527 -0.069 0.000 0.316 155 F C -0.182 175.713 175.800 0.159 0.000 1.076 155 F CA -0.747 57.324 58.000 0.118 0.000 0.921 155 F CB 1.801 40.850 39.000 0.081 0.000 1.209 155 F HN 0.446 nan 8.300 nan 0.000 0.462 156 F N 5.610 125.724 119.950 0.273 0.000 2.572 156 F HA 0.216 4.702 4.527 -0.068 0.000 0.370 156 F C -1.229 174.643 175.800 0.120 0.000 1.103 156 F CA -1.625 56.486 58.000 0.185 0.000 1.286 156 F CB 0.845 39.953 39.000 0.179 0.000 1.105 156 F HN 0.270 nan 8.300 nan 0.000 0.583 157 P HA 0.008 nan 4.420 nan 0.000 0.236 157 P C -0.447 176.736 177.300 -0.195 0.000 1.177 157 P CA 0.849 63.796 63.100 -0.255 0.000 0.773 157 P CB 0.542 32.074 31.700 -0.281 0.000 0.878 158 L N -0.243 120.878 121.223 -0.169 0.000 2.438 158 L HA 0.383 4.681 4.340 -0.069 0.000 0.270 158 L C -0.210 176.562 176.870 -0.163 0.000 0.972 158 L CA -0.720 54.018 54.840 -0.171 0.000 0.831 158 L CB 2.355 44.226 42.059 -0.313 0.000 1.273 158 L HN -0.392 nan 8.230 nan 0.000 0.405 159 K N 5.586 125.802 120.400 -0.307 0.000 2.278 159 K HA 0.094 4.373 4.320 -0.069 0.000 0.237 159 K C 0.567 177.059 176.600 -0.181 0.000 1.229 159 K CA 0.006 55.930 56.287 -0.606 0.000 1.155 159 K CB -0.178 32.005 32.500 -0.528 0.000 1.590 159 K HN 0.571 nan 8.250 nan 0.000 0.290 160 F N -0.538 119.249 119.950 -0.273 0.000 2.661 160 F HA 0.043 4.528 4.527 -0.070 0.000 0.298 160 F C 1.164 176.710 175.800 -0.423 0.000 1.137 160 F CA 0.077 57.794 58.000 -0.472 0.000 1.454 160 F CB -0.050 38.312 39.000 -1.063 0.000 1.103 160 F HN 0.044 nan 8.300 nan 0.000 0.577 161 R N 0.207 120.169 120.500 -0.897 0.000 2.317 161 R HA 0.130 4.428 4.340 -0.069 0.000 0.208 161 R C -0.553 175.704 176.300 -0.072 0.000 0.914 161 R CA -0.042 55.600 56.100 -0.763 0.000 1.060 161 R CB -0.320 29.436 30.300 -0.907 0.000 1.015 161 R HN 0.236 nan 8.270 nan 0.000 0.498 162 D N 0.573 121.010 120.400 0.062 0.000 2.332 162 D HA 0.059 4.657 4.640 -0.069 0.000 0.252 162 D C 0.740 177.150 176.300 0.184 0.000 1.050 162 D CA -0.388 53.696 54.000 0.140 0.000 0.970 162 D CB 1.180 42.059 40.800 0.132 0.000 1.141 162 D HN -0.219 nan 8.370 nan 0.000 0.485 163 K N 0.902 121.382 120.400 0.133 0.000 2.113 163 K HA -0.226 4.052 4.320 -0.069 0.000 0.208 163 K C 1.412 178.058 176.600 0.078 0.000 1.047 163 K CA 1.579 57.933 56.287 0.111 0.000 0.928 163 K CB 0.093 32.635 32.500 0.069 0.000 0.716 163 K HN 0.572 nan 8.250 nan 0.000 0.446 164 E N -1.368 118.842 120.200 0.018 0.000 2.265 164 E HA -0.192 4.116 4.350 -0.069 0.000 0.196 164 E C 0.881 177.319 176.600 -0.270 0.000 0.996 164 E CA 0.941 57.247 56.400 -0.156 0.000 0.832 164 E CB -0.225 29.323 29.700 -0.253 0.000 0.756 164 E HN 0.493 nan 8.360 nan 0.000 0.491 165 W N 1.382 122.765 121.300 0.140 0.000 2.991 165 W HA 0.203 4.823 4.660 -0.068 0.000 0.391 165 W C 1.594 178.291 176.519 0.296 0.000 1.054 165 W CA 0.114 57.598 57.345 0.230 0.000 1.856 165 W CB 0.940 30.567 29.460 0.278 0.000 1.132 165 W HN 0.121 nan 8.180 nan 0.000 0.601 166 S N -1.305 114.621 115.700 0.377 0.000 2.558 166 S HA -0.094 4.334 4.470 -0.069 0.000 0.217 166 S C 1.753 176.524 174.600 0.285 0.000 0.975 166 S CA 0.799 59.225 58.200 0.376 0.000 0.912 166 S CB -0.417 62.954 63.200 0.284 0.000 0.776 166 S HN 0.117 nan 8.310 nan 0.000 0.526 167 S N 0.613 116.442 115.700 0.215 0.000 2.501 167 S HA 0.157 4.586 4.470 -0.069 0.000 0.220 167 S C 1.489 176.181 174.600 0.154 0.000 0.997 167 S CA 0.378 58.667 58.200 0.147 0.000 0.919 167 S CB -0.321 62.928 63.200 0.082 0.000 0.778 167 S HN 0.343 nan 8.310 nan 0.000 0.523 168 V N -0.541 119.517 119.914 0.239 0.000 2.436 168 V HA 0.247 4.325 4.120 -0.069 0.000 0.240 168 V C 0.430 176.527 176.094 0.006 0.000 1.040 168 V CA 0.253 62.625 62.300 0.120 0.000 1.052 168 V CB -0.399 31.596 31.823 0.287 0.000 0.707 168 V HN 0.548 nan 8.190 nan 0.000 0.469 169 W N 1.320 122.836 121.300 0.361 0.000 2.433 169 W HA 0.570 5.186 4.660 -0.072 0.000 0.315 169 W C -0.096 176.744 176.519 0.534 0.000 1.087 169 W CA -0.494 57.105 57.345 0.423 0.000 1.205 169 W CB 0.944 30.677 29.460 0.455 0.000 1.288 169 W HN -0.149 nan 8.180 nan 0.000 0.504 170 K N 3.179 123.977 120.400 0.663 0.000 2.397 170 K HA 0.294 4.573 4.320 -0.069 0.000 0.253 170 K C -0.784 175.816 176.600 -0.000 0.000 0.932 170 K CA -1.264 55.205 56.287 0.303 0.000 0.795 170 K CB 2.346 34.929 32.500 0.138 0.000 1.159 170 K HN 0.427 nan 8.250 nan 0.000 0.424 171 K N 2.742 122.766 120.400 -0.628 0.000 2.276 171 K HA 0.089 4.367 4.320 -0.069 0.000 0.283 171 K C -0.268 176.088 176.600 -0.407 0.000 1.044 171 K CA -0.216 55.441 56.287 -1.051 0.000 0.944 171 K CB 0.754 32.369 32.500 -1.476 0.000 1.012 171 K HN 0.378 nan 8.250 nan 0.000 0.472 172 E N 3.211 123.245 120.200 -0.276 0.000 2.319 172 E HA 0.086 4.395 4.350 -0.069 0.000 0.268 172 E C -0.511 176.043 176.600 -0.077 0.000 1.050 172 E CA -0.453 55.876 56.400 -0.117 0.000 0.878 172 E CB 0.977 30.640 29.700 -0.061 0.000 1.066 172 E HN 0.509 nan 8.360 nan 0.000 0.406 173 K N 0.750 121.129 120.400 -0.034 0.000 2.440 173 K HA -0.064 4.214 4.320 -0.069 0.000 0.270 173 K C 0.965 177.573 176.600 0.013 0.000 0.980 173 K CA -0.001 56.287 56.287 0.002 0.000 0.953 173 K CB 0.347 32.849 32.500 0.002 0.000 0.925 173 K HN 0.482 nan 8.250 nan 0.000 0.497 174 H N 1.625 120.641 119.070 -0.089 0.000 2.387 174 H HA -0.137 4.379 4.556 -0.067 0.000 0.299 174 H C 1.616 176.875 175.328 -0.114 0.000 1.090 174 H CA 2.377 58.336 56.048 -0.148 0.000 1.332 174 H CB -0.041 29.431 29.762 -0.484 0.000 1.386 174 H HN 0.755 nan 8.280 nan 0.000 0.516 175 S N -0.401 115.213 115.700 -0.144 0.000 2.400 175 S HA -0.161 4.268 4.470 -0.069 0.000 0.232 175 S C 1.640 176.180 174.600 -0.100 0.000 1.025 175 S CA 1.409 59.530 58.200 -0.132 0.000 0.993 175 S CB -0.043 63.126 63.200 -0.052 0.000 0.808 175 S HN 0.447 nan 8.310 nan 0.000 0.478 176 D N 1.418 121.781 120.400 -0.061 0.000 2.162 176 D HA 0.099 4.698 4.640 -0.069 0.000 0.203 176 D C 1.892 178.207 176.300 0.025 0.000 0.967 176 D CA 0.506 54.504 54.000 -0.004 0.000 0.840 176 D CB -0.421 40.385 40.800 0.010 0.000 0.972 176 D HN 0.362 nan 8.370 nan 0.000 0.482 177 L N 1.211 122.417 121.223 -0.029 0.000 1.971 177 L HA -0.247 4.051 4.340 -0.069 0.000 0.215 177 L C 2.107 178.970 176.870 -0.012 0.000 1.072 177 L CA 1.738 56.584 54.840 0.010 0.000 0.758 177 L CB -0.156 41.890 42.059 -0.022 0.000 0.889 177 L HN -0.054 nan 8.230 nan 0.000 0.433 178 E N -0.683 119.395 120.200 -0.204 0.000 2.097 178 E HA -0.281 4.028 4.350 -0.069 0.000 0.196 178 E C 2.228 178.764 176.600 -0.107 0.000 1.000 178 E CA 1.570 57.863 56.400 -0.179 0.000 0.804 178 E CB -0.203 29.351 29.700 -0.243 0.000 0.740 178 E HN 0.540 nan 8.360 nan 0.000 0.454 179 S N -0.069 115.601 115.700 -0.050 0.000 2.359 179 S HA -0.229 4.200 4.470 -0.069 0.000 0.222 179 S C 1.588 176.201 174.600 0.022 0.000 1.038 179 S CA 1.597 59.791 58.200 -0.009 0.000 1.051 179 S CB -0.458 62.765 63.200 0.038 0.000 0.944 179 S HN 0.502 nan 8.310 nan 0.000 0.433 180 W N 1.522 122.794 121.300 -0.046 0.000 2.318 180 W HA -0.130 4.498 4.660 -0.053 0.000 0.313 180 W C 2.164 178.666 176.519 -0.028 0.000 1.221 180 W CA 1.737 59.082 57.345 0.001 0.000 1.266 180 W CB -0.701 28.777 29.460 0.030 0.000 1.150 180 W HN 0.132 nan 8.180 nan 0.000 0.496 181 V N 0.788 120.710 119.914 0.013 0.000 2.970 181 V HA 0.025 4.104 4.120 -0.069 0.000 0.260 181 V C 1.710 177.334 176.094 -0.784 0.000 1.100 181 V CA 1.621 63.781 62.300 -0.234 0.000 1.122 181 V CB -1.227 30.552 31.823 -0.073 0.000 0.721 181 V HN 0.537 nan 8.190 nan 0.000 0.483 182 G N 1.545 109.927 108.800 -0.697 0.000 2.198 182 G HA2 -0.226 3.692 3.960 -0.069 0.000 0.257 182 G HA3 -0.226 3.692 3.960 -0.069 0.000 0.257 182 G C 0.223 174.734 174.900 -0.648 0.000 1.042 182 G CA 0.702 45.236 45.100 -0.943 0.000 0.791 182 G HN 0.941 nan 8.290 nan 0.000 0.502 183 T N -3.851 110.478 114.554 -0.376 0.000 2.722 183 T HA 0.521 4.830 4.350 -0.069 0.000 0.314 183 T C -0.524 174.103 174.700 -0.122 0.000 1.675 183 T CA -0.762 61.214 62.100 -0.205 0.000 1.003 183 T CB 1.356 70.119 68.868 -0.175 0.000 1.602 183 T HN 0.421 nan 8.240 nan 0.000 0.496 184 K N 0.473 120.841 120.400 -0.053 0.000 2.448 184 K HA 0.519 4.797 4.320 -0.069 0.000 0.278 184 K C -0.900 175.737 176.600 0.061 0.000 1.009 184 K CA -0.062 56.231 56.287 0.011 0.000 0.995 184 K CB 0.207 32.731 32.500 0.040 0.000 0.917 184 K HN 0.522 nan 8.250 nan 0.000 0.481 185 V N 6.625 126.630 119.914 0.151 0.000 2.709 185 V HA 0.327 4.405 4.120 -0.069 0.000 0.308 185 V C -2.334 174.004 176.094 0.407 0.000 1.062 185 V CA -2.294 60.159 62.300 0.256 0.000 0.901 185 V CB 1.853 33.824 31.823 0.248 0.000 1.003 185 V HN 0.778 nan 8.190 nan 0.000 0.425 186 P HA -0.022 nan 4.420 nan 0.000 0.260 186 P C -0.654 176.790 177.300 0.241 0.000 1.172 186 P CA 0.636 63.899 63.100 0.271 0.000 0.760 186 P CB -0.047 31.821 31.700 0.281 0.000 0.773 187 H N 2.752 121.760 119.070 -0.104 0.000 2.504 187 H HA 0.455 4.970 4.556 -0.068 0.000 0.322 187 H C 0.784 175.949 175.328 -0.271 0.000 1.055 187 H CA -0.108 55.655 56.048 -0.475 0.000 1.231 187 H CB 0.414 29.880 29.762 -0.494 0.000 1.417 187 H HN 0.726 nan 8.280 nan 0.000 0.472 188 G N 3.927 112.589 108.800 -0.229 0.000 2.615 188 G HA2 -0.233 3.685 3.960 -0.069 0.000 0.218 188 G HA3 -0.233 3.685 3.960 -0.069 0.000 0.218 188 G C -0.966 173.804 174.900 -0.217 0.000 1.339 188 G CA -0.713 44.228 45.100 -0.264 0.000 0.884 188 G HN 0.645 nan 8.290 nan 0.000 0.559 189 K N -0.104 120.165 120.400 -0.217 0.000 2.322 189 K HA 0.511 4.789 4.320 -0.069 0.000 0.283 189 K C 0.090 176.502 176.600 -0.314 0.000 1.042 189 K CA 0.101 56.250 56.287 -0.231 0.000 0.958 189 K CB 0.674 33.057 32.500 -0.194 0.000 0.984 189 K HN 0.391 nan 8.250 nan 0.000 0.473 190 I N 2.267 122.532 120.570 -0.510 0.000 2.474 190 I HA 0.189 4.317 4.170 -0.069 0.000 0.294 190 I C -0.503 175.227 176.117 -0.645 0.000 1.005 190 I CA -0.815 60.102 61.300 -0.639 0.000 1.113 190 I CB 1.993 39.403 38.000 -0.984 0.000 1.289 190 I HN 0.563 nan 8.210 nan 0.000 0.436 191 N N 4.367 122.818 118.700 -0.414 0.000 2.442 191 N HA 0.346 5.044 4.740 -0.069 0.000 0.274 191 N C -1.340 174.012 175.510 -0.263 0.000 1.002 191 N CA -0.462 52.398 53.050 -0.318 0.000 0.910 191 N CB 1.343 39.707 38.487 -0.205 0.000 1.244 191 N HN 0.631 nan 8.380 nan 0.000 0.492 192 E N 3.410 123.443 120.200 -0.279 0.000 2.302 192 E HA 0.151 4.460 4.350 -0.069 0.000 0.263 192 E C -1.294 175.111 176.600 -0.325 0.000 0.897 192 E CA -0.519 55.776 56.400 -0.175 0.000 0.809 192 E CB 0.504 30.207 29.700 0.004 0.000 1.270 192 E HN 0.587 nan 8.360 nan 0.000 0.410 193 D N 3.822 124.084 120.400 -0.230 0.000 2.746 193 D HA -0.207 4.392 4.640 -0.069 0.000 0.241 193 D C 0.616 176.749 176.300 -0.279 0.000 1.140 193 D CA 1.585 55.465 54.000 -0.199 0.000 0.707 193 D CB -1.117 39.623 40.800 -0.100 0.000 1.034 193 D HN 0.988 nan 8.370 nan 0.000 0.423 194 G N -0.363 108.300 108.800 -0.228 0.000 2.391 194 G HA2 -0.162 3.756 3.960 -0.069 0.000 0.204 194 G HA3 -0.162 3.756 3.960 -0.069 0.000 0.204 194 G C 0.080 174.999 174.900 0.030 0.000 1.012 194 G CA 0.212 45.281 45.100 -0.051 0.000 0.651 194 G HN 0.760 nan 8.290 nan 0.000 0.494 195 F N 0.082 120.049 119.950 0.029 0.000 2.662 195 F HA 0.827 5.311 4.527 -0.071 0.000 0.312 195 F C -1.252 174.555 175.800 0.012 0.000 1.113 195 F CA -2.032 55.982 58.000 0.024 0.000 0.951 195 F CB 0.594 39.614 39.000 0.033 0.000 1.344 195 F HN -0.115 nan 8.300 nan 0.000 0.462 196 D N 0.948 121.538 120.400 0.316 0.000 2.255 196 D HA 0.377 4.976 4.640 -0.069 0.000 0.249 196 D C -0.898 175.636 176.300 0.390 0.000 1.078 196 D CA 0.340 54.442 54.000 0.170 0.000 0.896 196 D CB 1.436 42.301 40.800 0.109 0.000 1.194 196 D HN 0.671 nan 8.370 nan 0.000 0.429 197 Y N -1.397 118.954 120.300 0.085 0.000 2.638 197 Y HA 0.668 5.173 4.550 -0.076 0.000 0.339 197 Y C -0.746 175.026 175.900 -0.214 0.000 1.084 197 Y CA -1.219 56.823 58.100 -0.097 0.000 1.068 197 Y CB 1.358 39.686 38.460 -0.221 0.000 1.294 197 Y HN 0.370 nan 8.280 nan 0.000 0.480 198 E N 0.836 120.976 120.200 -0.100 0.000 2.392 198 E HA 0.488 4.797 4.350 -0.069 0.000 0.279 198 E C -2.180 174.259 176.600 -0.269 0.000 0.964 198 E CA -0.911 55.334 56.400 -0.260 0.000 0.777 198 E CB 1.781 31.470 29.700 -0.019 0.000 1.249 198 E HN 0.426 nan 8.360 nan 0.000 0.449 199 F N 1.298 121.271 119.950 0.038 0.000 2.410 199 F HA 0.397 4.899 4.527 -0.042 0.000 0.348 199 F C 0.439 176.318 175.800 0.131 0.000 1.106 199 F CA -0.270 57.727 58.000 -0.006 0.000 1.163 199 F CB 1.084 39.966 39.000 -0.197 0.000 1.129 199 F HN 0.400 nan 8.300 nan 0.000 0.516 200 E N 2.822 123.245 120.200 0.372 0.000 2.312 200 E HA 0.576 4.884 4.350 -0.069 0.000 0.267 200 E C -1.145 175.657 176.600 0.338 0.000 0.894 200 E CA -1.112 55.486 56.400 0.330 0.000 0.773 200 E CB 3.165 33.121 29.700 0.426 0.000 1.241 200 E HN 0.579 nan 8.360 nan 0.000 0.432 201 M N 2.212 121.925 119.600 0.189 0.000 2.263 201 M HA 0.423 4.861 4.480 -0.069 0.000 0.295 201 M C -2.194 174.138 176.300 0.053 0.000 1.028 201 M CA -0.505 54.899 55.300 0.173 0.000 0.921 201 M CB 1.175 33.830 32.600 0.091 0.000 1.601 201 M HN 0.501 nan 8.290 nan 0.000 0.440 202 W N 2.957 124.318 121.300 0.102 0.000 2.606 202 W HA 0.713 5.330 4.660 -0.072 0.000 0.332 202 W C -0.216 176.473 176.519 0.282 0.000 1.052 202 W CA -0.107 57.370 57.345 0.220 0.000 1.223 202 W CB 1.996 31.616 29.460 0.267 0.000 1.383 202 W HN 0.661 nan 8.180 nan 0.000 0.524 203 T N -0.257 114.595 114.554 0.497 0.000 2.901 203 T HA 0.925 5.233 4.350 -0.069 0.000 0.293 203 T C -0.714 174.004 174.700 0.029 0.000 1.084 203 T CA -1.303 60.963 62.100 0.277 0.000 1.008 203 T CB 2.431 71.330 68.868 0.052 0.000 1.170 203 T HN 0.579 nan 8.240 nan 0.000 0.509 204 R N -0.175 120.100 120.500 -0.376 0.000 2.771 204 R HA 0.684 4.983 4.340 -0.069 0.000 0.274 204 R C -1.769 174.351 176.300 -0.301 0.000 0.987 204 R CA -0.938 54.828 56.100 -0.556 0.000 0.908 204 R CB 0.948 30.490 30.300 -1.262 0.000 1.213 204 R HN 0.404 nan 8.270 nan 0.000 0.468 205 D N 2.026 122.300 120.400 -0.210 0.000 2.351 205 D HA 0.152 4.751 4.640 -0.069 0.000 0.251 205 D C 0.277 176.506 176.300 -0.118 0.000 1.137 205 D CA -0.197 53.731 54.000 -0.120 0.000 0.879 205 D CB 0.809 41.566 40.800 -0.071 0.000 1.181 205 D HN 0.179 nan 8.370 nan 0.000 0.448 206 L N 0.000 121.179 121.223 -0.074 0.000 2.949 206 L HA 0.000 4.298 4.340 -0.069 0.000 0.249 206 L CA 0.000 54.812 54.840 -0.047 0.000 0.813 206 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502