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 1dzu_1_P DATA FIRST_RESID 1 DATA SEQUENCE MERNKLARQI IDTCLEMTRL GLNQGAAGNV SVRYQDGMLI TPTGIPYEKL DATA SEQUENCE TESHIVFIDG NGKHEEGKLP SSEWRFHMAA YQSRPDANAV VHNHAVHCTA DATA SEQUENCE VSILNRSIPA IHYMIAAAGG NSIPCAPYAT FGTRELSEHV ALALKNRKAT DATA SEQUENCE LLQHHGLIAC EVNLEKALWL AHEVEVLAQL YLTTLAITDP VPVLSDEEIA DATA SEQUENCE VVLEKFKTY 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 0.000 176.348 176.300 0.080 0.000 1.140 1 M CA 0.000 55.334 55.300 0.056 0.000 0.988 1 M CB 0.000 32.639 32.600 0.065 0.000 1.302 2 E N 1.793 122.021 120.200 0.047 0.000 2.371 2 E HA 0.282 4.632 4.350 -0.000 0.000 0.257 2 E C 0.667 177.267 176.600 -0.001 0.000 1.134 2 E CA -0.591 55.838 56.400 0.047 0.000 0.919 2 E CB 1.222 30.934 29.700 0.019 0.000 1.025 2 E HN 0.510 nan 8.360 nan 0.000 0.438 3 R N 1.797 122.271 120.500 -0.044 0.000 2.103 3 R HA -0.220 4.120 4.340 -0.000 0.000 0.242 3 R C 1.458 177.656 176.300 -0.170 0.000 1.142 3 R CA 2.080 58.028 56.100 -0.254 0.000 0.960 3 R CB -0.269 29.882 30.300 -0.248 0.000 0.858 3 R HN 0.613 nan 8.270 nan 0.000 0.439 4 N N 0.746 119.393 118.700 -0.088 0.000 2.149 4 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 4 N C 1.541 177.023 175.510 -0.046 0.000 1.019 4 N CA 1.379 54.392 53.050 -0.061 0.000 0.857 4 N CB -0.118 38.346 38.487 -0.039 0.000 0.997 4 N HN 0.200 nan 8.380 nan 0.000 0.426 5 K N 0.810 121.189 120.400 -0.035 0.000 2.057 5 K HA 0.093 4.412 4.320 -0.000 0.000 0.206 5 K C 2.089 178.678 176.600 -0.019 0.000 1.050 5 K CA 0.501 56.778 56.287 -0.017 0.000 0.935 5 K CB -0.228 32.270 32.500 -0.003 0.000 0.715 5 K HN 0.098 nan 8.250 nan 0.000 0.439 6 L N -0.265 120.932 121.223 -0.043 0.000 2.093 6 L HA -0.140 4.199 4.340 -0.000 0.000 0.208 6 L C 2.331 179.178 176.870 -0.038 0.000 1.085 6 L CA 1.167 55.982 54.840 -0.041 0.000 0.755 6 L CB -0.489 41.515 42.059 -0.091 0.000 0.904 6 L HN 0.201 nan 8.230 nan 0.000 0.435 7 A N 0.286 123.068 122.820 -0.064 0.000 1.902 7 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 7 A C 2.341 179.925 177.584 -0.001 0.000 1.181 7 A CA 1.607 53.623 52.037 -0.036 0.000 0.623 7 A CB -0.405 18.562 19.000 -0.053 0.000 0.818 7 A HN 0.282 nan 8.150 nan 0.000 0.443 8 R N -0.400 120.099 120.500 -0.002 0.000 2.081 8 R HA -0.103 4.236 4.340 -0.000 0.000 0.235 8 R C 2.447 178.762 176.300 0.025 0.000 1.131 8 R CA 1.718 57.826 56.100 0.013 0.000 0.960 8 R CB -0.365 29.940 30.300 0.009 0.000 0.856 8 R HN 0.692 nan 8.270 nan 0.000 0.436 9 Q N 0.092 119.905 119.800 0.023 0.000 2.124 9 Q HA -0.129 4.210 4.340 -0.000 0.000 0.202 9 Q C 2.118 178.146 176.000 0.047 0.000 0.977 9 Q CA 1.279 57.102 55.803 0.035 0.000 0.850 9 Q CB -0.109 28.651 28.738 0.036 0.000 0.901 9 Q HN 0.378 nan 8.270 nan 0.000 0.429 10 I N 0.540 121.139 120.570 0.049 0.000 2.099 10 I HA -0.330 3.839 4.170 -0.000 0.000 0.239 10 I C 2.216 178.373 176.117 0.065 0.000 1.066 10 I CA 1.318 62.657 61.300 0.065 0.000 1.324 10 I CB -0.278 37.761 38.000 0.064 0.000 1.037 10 I HN 0.204 nan 8.210 nan 0.000 0.401 11 I N 0.651 121.258 120.570 0.062 0.000 2.151 11 I HA -0.350 3.820 4.170 -0.000 0.000 0.243 11 I C 2.049 178.208 176.117 0.071 0.000 1.080 11 I CA 1.502 62.846 61.300 0.074 0.000 1.339 11 I CB -0.541 37.501 38.000 0.071 0.000 1.039 11 I HN 0.265 nan 8.210 nan 0.000 0.409 12 D N 0.243 120.677 120.400 0.055 0.000 2.149 12 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 12 D C 2.225 178.550 176.300 0.041 0.000 0.990 12 D CA 1.483 55.512 54.000 0.047 0.000 0.839 12 D CB -0.355 40.468 40.800 0.037 0.000 0.948 12 D HN 0.291 nan 8.370 nan 0.000 0.460 13 T N -0.185 114.396 114.554 0.045 0.000 2.821 13 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 13 T C 2.217 176.930 174.700 0.022 0.000 1.046 13 T CA 0.724 62.848 62.100 0.040 0.000 1.139 13 T CB -0.388 68.516 68.868 0.060 0.000 0.871 13 T HN 0.239 nan 8.240 nan 0.000 0.454 14 C N 0.954 120.272 119.300 0.029 0.000 2.432 14 C HA 0.001 4.460 4.460 -0.000 0.000 0.277 14 C C 2.591 177.533 174.990 -0.080 0.000 1.249 14 C CA 0.268 59.283 59.018 -0.006 0.000 1.725 14 C CB -1.283 26.491 27.740 0.057 0.000 2.028 14 C HN 0.387 nan 8.230 nan 0.000 0.477 15 L N 0.814 122.037 121.223 0.000 0.000 2.017 15 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 15 L C 2.523 179.363 176.870 -0.051 0.000 1.073 15 L CA 1.840 56.682 54.840 0.004 0.000 0.745 15 L CB -1.177 40.937 42.059 0.092 0.000 0.894 15 L HN 0.273 nan 8.230 nan 0.000 0.432 16 E N -0.834 119.349 120.200 -0.028 0.000 2.106 16 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 16 E C 2.315 178.875 176.600 -0.067 0.000 0.984 16 E CA 1.242 57.619 56.400 -0.038 0.000 0.806 16 E CB -0.246 29.442 29.700 -0.020 0.000 0.750 16 E HN 0.350 nan 8.360 nan 0.000 0.458 17 M N -0.493 119.064 119.600 -0.072 0.000 2.108 17 M HA -0.189 4.291 4.480 -0.000 0.000 0.261 17 M C 1.769 177.995 176.300 -0.124 0.000 1.066 17 M CA 1.932 57.184 55.300 -0.081 0.000 1.107 17 M CB -0.165 32.393 32.600 -0.070 0.000 1.356 17 M HN 0.089 nan 8.290 nan 0.000 0.406 18 T N -0.619 113.806 114.554 -0.214 0.000 2.821 18 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 18 T C 1.693 176.308 174.700 -0.142 0.000 1.046 18 T CA 1.160 63.098 62.100 -0.270 0.000 1.139 18 T CB -0.220 68.275 68.868 -0.622 0.000 0.871 18 T HN 0.304 nan 8.240 nan 0.000 0.454 19 R N 0.852 121.293 120.500 -0.099 0.000 2.081 19 R HA 0.133 4.473 4.340 -0.000 0.000 0.235 19 R C 2.100 178.375 176.300 -0.041 0.000 1.131 19 R CA 1.043 57.114 56.100 -0.049 0.000 0.960 19 R CB -0.662 29.616 30.300 -0.036 0.000 0.856 19 R HN 0.355 nan 8.270 nan 0.000 0.436 20 L N -0.976 120.214 121.223 -0.055 0.000 2.465 20 L HA 0.096 4.436 4.340 -0.000 0.000 0.224 20 L C 1.113 177.994 176.870 0.018 0.000 1.145 20 L CA 0.778 55.595 54.840 -0.038 0.000 0.834 20 L CB -0.153 41.852 42.059 -0.090 0.000 0.944 20 L HN 0.600 nan 8.230 nan 0.000 0.451 21 G N -0.274 108.521 108.800 -0.008 0.000 2.132 21 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.234 21 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.234 21 G C 0.639 175.542 174.900 0.005 0.000 0.989 21 G CA 0.249 45.350 45.100 0.003 0.000 0.676 21 G HN 0.334 nan 8.290 nan 0.000 0.522 22 L N -0.690 120.528 121.223 -0.008 0.000 2.529 22 L HA 0.289 4.629 4.340 -0.000 0.000 0.223 22 L C 1.376 178.215 176.870 -0.050 0.000 1.113 22 L CA 0.566 55.401 54.840 -0.009 0.000 0.861 22 L CB 0.164 42.229 42.059 0.009 0.000 1.012 22 L HN 0.189 nan 8.230 nan 0.000 0.461 23 N N 0.814 119.462 118.700 -0.087 0.000 3.170 23 N HA 0.053 4.793 4.740 -0.000 0.000 0.305 23 N C -0.426 175.023 175.510 -0.102 0.000 1.499 23 N CA -0.165 52.811 53.050 -0.123 0.000 1.110 23 N CB 0.303 38.678 38.487 -0.187 0.000 1.390 23 N HN -0.019 nan 8.380 nan 0.000 0.508 24 Q N 0.290 120.053 119.800 -0.063 0.000 2.307 24 Q HA 0.347 4.686 4.340 -0.000 0.000 0.259 24 Q C 0.896 176.877 176.000 -0.032 0.000 0.998 24 Q CA 0.333 56.113 55.803 -0.038 0.000 0.923 24 Q CB 0.902 29.624 28.738 -0.027 0.000 1.196 24 Q HN 0.654 nan 8.270 nan 0.000 0.416 25 G N 2.352 111.137 108.800 -0.024 0.000 2.144 25 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 25 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 25 G C 0.489 175.367 174.900 -0.035 0.000 0.988 25 G CA -0.057 45.032 45.100 -0.018 0.000 0.659 25 G HN 1.305 nan 8.290 nan 0.000 0.522 26 A N -1.883 120.916 122.820 -0.035 0.000 2.783 26 A HA 0.146 4.465 4.320 -0.000 0.000 0.292 26 A C 1.981 179.515 177.584 -0.082 0.000 1.495 26 A CA 2.181 54.206 52.037 -0.019 0.000 0.787 26 A CB -1.549 17.474 19.000 0.038 0.000 1.017 26 A HN 2.450 nan 8.150 nan 0.000 0.516 27 A N -0.776 121.931 122.820 -0.187 0.000 2.252 27 A HA 0.559 4.879 4.320 -0.000 0.000 0.213 27 A C 1.446 178.825 177.584 -0.343 0.000 1.188 27 A CA 1.264 53.087 52.037 -0.355 0.000 0.863 27 A CB -0.251 18.310 19.000 -0.732 0.000 0.893 27 A HN 2.063 nan 8.150 nan 0.000 0.495 28 G N 0.512 109.181 108.800 -0.218 0.000 2.634 28 G HA2 0.434 4.394 3.960 -0.000 0.000 0.255 28 G HA3 0.434 4.394 3.960 -0.000 0.000 0.255 28 G C -0.515 174.407 174.900 0.036 0.000 1.205 28 G CA -0.051 44.979 45.100 -0.116 0.000 0.884 28 G HN 0.668 nan 8.290 nan 0.000 0.549 29 N N -2.059 116.742 118.700 0.169 0.000 2.405 29 N HA 0.528 5.268 4.740 -0.000 0.000 0.274 29 N C -1.535 174.171 175.510 0.328 0.000 1.170 29 N CA -0.792 52.387 53.050 0.215 0.000 0.848 29 N CB 2.394 41.013 38.487 0.221 0.000 1.629 29 N HN 0.416 nan 8.380 nan 0.000 0.481 30 V N 0.161 120.222 119.914 0.245 0.000 2.760 30 V HA 0.867 4.987 4.120 -0.000 0.000 0.309 30 V C -0.700 175.540 176.094 0.243 0.000 1.077 30 V CA -0.588 61.882 62.300 0.283 0.000 0.910 30 V CB 1.693 33.619 31.823 0.171 0.000 1.008 30 V HN 1.040 nan 8.190 nan 0.000 0.424 31 S N 3.026 118.943 115.700 0.363 0.000 2.595 31 S HA 0.948 5.418 4.470 -0.000 0.000 0.281 31 S C -0.909 173.923 174.600 0.387 0.000 1.117 31 S CA -0.620 57.796 58.200 0.361 0.000 0.873 31 S CB 2.105 65.620 63.200 0.524 0.000 1.108 31 S HN 1.540 nan 8.310 nan 0.000 0.477 32 V N -0.924 119.173 119.914 0.305 0.000 2.962 32 V HA 0.704 4.824 4.120 -0.000 0.000 0.313 32 V C -0.192 175.949 176.094 0.079 0.000 1.099 32 V CA -1.264 61.182 62.300 0.244 0.000 0.971 32 V CB 1.663 33.577 31.823 0.151 0.000 1.028 32 V HN 1.194 nan 8.190 nan 0.000 0.430 33 R N 1.972 122.415 120.500 -0.095 0.000 2.491 33 R HA 0.430 4.770 4.340 -0.000 0.000 0.283 33 R C -1.740 174.590 176.300 0.049 0.000 1.072 33 R CA -0.192 55.708 56.100 -0.333 0.000 1.048 33 R CB 0.550 30.619 30.300 -0.386 0.000 0.983 33 R HN 0.958 nan 8.270 nan 0.000 0.450 34 Y N 4.334 124.596 120.300 -0.063 0.000 2.390 34 Y HA 0.111 4.661 4.550 -0.000 0.000 0.324 34 Y C -0.439 175.516 175.900 0.092 0.000 1.151 34 Y CA -0.327 57.793 58.100 0.034 0.000 1.053 34 Y CB 1.050 39.562 38.460 0.087 0.000 1.277 34 Y HN 1.006 nan 8.280 nan 0.000 0.432 35 Q N 1.735 121.233 119.800 -0.502 0.000 1.548 35 Q HA -0.296 4.044 4.340 -0.000 0.000 0.362 35 Q C 0.016 175.960 176.000 -0.093 0.000 0.909 35 Q CA 1.867 57.431 55.803 -0.398 0.000 0.779 35 Q CB -0.925 27.465 28.738 -0.579 0.000 3.939 35 Q HN 0.921 nan 8.270 nan 0.000 0.634 36 D N 0.950 121.373 120.400 0.037 0.000 2.336 36 D HA 0.228 4.868 4.640 -0.000 0.000 0.228 36 D C 0.778 177.146 176.300 0.115 0.000 1.120 36 D CA 1.158 55.204 54.000 0.077 0.000 0.839 36 D CB 0.529 41.377 40.800 0.079 0.000 0.932 36 D HN 0.493 nan 8.370 nan 0.000 0.509 37 G N 0.225 109.129 108.800 0.173 0.000 3.453 37 G HA2 0.512 4.471 3.960 -0.000 0.000 0.165 37 G HA3 0.512 4.471 3.960 -0.000 0.000 0.165 37 G C -0.662 174.271 174.900 0.055 0.000 1.220 37 G CA -0.011 45.118 45.100 0.048 0.000 1.305 37 G HN 0.314 nan 8.290 nan 0.000 0.695 38 M N -0.568 119.072 119.600 0.066 0.000 2.732 38 M HA 0.691 5.171 4.480 -0.000 0.000 0.272 38 M C -2.217 174.217 176.300 0.224 0.000 1.203 38 M CA -0.746 54.638 55.300 0.140 0.000 0.841 38 M CB 1.987 34.658 32.600 0.118 0.000 1.685 38 M HN 0.286 nan 8.290 nan 0.000 0.492 39 L N 2.595 123.949 121.223 0.217 0.000 2.296 39 L HA 0.729 5.069 4.340 -0.000 0.000 0.286 39 L C -0.824 176.109 176.870 0.105 0.000 1.023 39 L CA -0.586 54.337 54.840 0.139 0.000 0.812 39 L CB 1.792 43.859 42.059 0.013 0.000 1.223 39 L HN 0.695 nan 8.230 nan 0.000 0.421 40 I N 1.278 121.881 120.570 0.055 0.000 3.042 40 I HA 0.424 4.594 4.170 -0.000 0.000 0.310 40 I C 0.181 176.301 176.117 0.005 0.000 1.117 40 I CA -0.406 60.905 61.300 0.019 0.000 1.003 40 I CB 2.738 40.708 38.000 -0.050 0.000 1.228 40 I HN 0.660 nan 8.210 nan 0.000 0.443 41 T N 3.046 117.603 114.554 0.005 0.000 2.926 41 T HA 0.383 4.733 4.350 -0.000 0.000 0.307 41 T C -2.517 172.177 174.700 -0.011 0.000 1.059 41 T CA -1.071 61.039 62.100 0.016 0.000 1.122 41 T CB 0.553 69.442 68.868 0.036 0.000 0.972 41 T HN 0.321 nan 8.240 nan 0.000 0.545 42 P HA 0.248 nan 4.420 nan 0.000 0.276 42 P C -0.036 177.244 177.300 -0.032 0.000 1.252 42 P CA -0.413 62.665 63.100 -0.036 0.000 0.802 42 P CB 0.669 32.350 31.700 -0.032 0.000 1.035 43 T N -0.831 113.702 114.554 -0.036 0.000 2.899 43 T HA 0.470 4.820 4.350 -0.000 0.000 0.284 43 T C 1.280 175.961 174.700 -0.032 0.000 1.004 43 T CA 0.973 63.063 62.100 -0.016 0.000 1.043 43 T CB -0.545 68.326 68.868 0.006 0.000 1.013 43 T HN 0.749 nan 8.240 nan 0.000 0.518 44 G N 2.481 111.266 108.800 -0.026 0.000 2.245 44 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.264 44 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.264 44 G C 0.211 175.074 174.900 -0.062 0.000 0.985 44 G CA 0.418 45.496 45.100 -0.036 0.000 0.625 44 G HN 0.794 nan 8.290 nan 0.000 0.536 45 I N 2.454 122.971 120.570 -0.088 0.000 2.321 45 I HA 0.353 4.523 4.170 -0.000 0.000 0.291 45 I C -1.909 174.149 176.117 -0.098 0.000 0.998 45 I CA -2.301 58.915 61.300 -0.140 0.000 1.227 45 I CB 1.586 39.422 38.000 -0.275 0.000 1.368 45 I HN -0.138 nan 8.210 nan 0.000 0.466 46 P HA -0.070 nan 4.420 nan 0.000 0.266 46 P C 0.282 177.511 177.300 -0.119 0.000 1.195 46 P CA -0.026 63.017 63.100 -0.095 0.000 0.768 46 P CB 0.248 31.854 31.700 -0.157 0.000 0.838 47 Y N 2.326 122.601 120.300 -0.041 0.000 2.256 47 Y HA -0.228 4.322 4.550 0.000 0.000 0.288 47 Y C 1.762 177.652 175.900 -0.017 0.000 1.155 47 Y CA 1.627 59.711 58.100 -0.027 0.000 1.203 47 Y CB -1.040 37.411 38.460 -0.016 0.000 0.980 47 Y HN 0.393 nan 8.280 nan 0.000 0.530 48 E N 0.987 120.696 120.200 -0.818 0.000 2.347 48 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 48 E C 0.913 177.380 176.600 -0.221 0.000 1.008 48 E CA 0.799 56.900 56.400 -0.498 0.000 0.852 48 E CB -0.253 29.070 29.700 -0.628 0.000 0.783 48 E HN 0.432 nan 8.360 nan 0.000 0.505 49 K N 0.829 121.114 120.400 -0.190 0.000 2.404 49 K HA 0.273 4.593 4.320 -0.000 0.000 0.194 49 K C 0.794 177.373 176.600 -0.036 0.000 1.023 49 K CA -0.166 56.061 56.287 -0.101 0.000 1.094 49 K CB 0.172 32.601 32.500 -0.118 0.000 0.841 49 K HN 0.204 nan 8.250 nan 0.000 0.523 50 L N 2.386 123.597 121.223 -0.020 0.000 2.416 50 L HA 0.049 4.389 4.340 -0.000 0.000 0.272 50 L C 0.702 177.700 176.870 0.214 0.000 1.161 50 L CA 0.205 55.106 54.840 0.102 0.000 0.845 50 L CB 0.519 42.623 42.059 0.076 0.000 1.119 50 L HN 0.146 nan 8.230 nan 0.000 0.464 51 T N -1.722 113.078 114.554 0.411 0.000 2.916 51 T HA 0.318 4.668 4.350 -0.000 0.000 0.292 51 T C 0.665 175.386 174.700 0.035 0.000 1.064 51 T CA -0.896 61.273 62.100 0.117 0.000 1.011 51 T CB 1.861 70.709 68.868 -0.034 0.000 1.152 51 T HN 0.457 nan 8.240 nan 0.000 0.510 52 E N 1.168 121.356 120.200 -0.019 0.000 2.114 52 E HA -0.126 4.224 4.350 -0.000 0.000 0.199 52 E C 2.233 178.794 176.600 -0.064 0.000 1.008 52 E CA 2.064 58.446 56.400 -0.031 0.000 0.810 52 E CB -0.771 28.906 29.700 -0.037 0.000 0.739 52 E HN 0.670 nan 8.360 nan 0.000 0.456 53 S N -0.174 115.438 115.700 -0.146 0.000 2.442 53 S HA -0.150 4.319 4.470 -0.000 0.000 0.236 53 S C 1.522 176.020 174.600 -0.170 0.000 1.007 53 S CA 1.178 59.269 58.200 -0.182 0.000 0.965 53 S CB -0.405 62.642 63.200 -0.254 0.000 0.773 53 S HN 0.456 nan 8.310 nan 0.000 0.504 54 H N 0.389 119.453 119.070 -0.010 0.000 2.428 54 H HA 0.135 4.691 4.556 -0.000 0.000 0.296 54 H C 0.386 175.707 175.328 -0.013 0.000 1.062 54 H CA 0.025 56.066 56.048 -0.011 0.000 1.350 54 H CB 0.026 29.782 29.762 -0.010 0.000 1.403 54 H HN 0.241 nan 8.280 nan 0.000 0.533 55 I N 2.354 122.983 120.570 0.098 0.000 2.826 55 I HA -0.104 4.066 4.170 -0.000 0.000 0.295 55 I C 0.223 176.366 176.117 0.042 0.000 1.213 55 I CA 0.423 61.754 61.300 0.052 0.000 1.436 55 I CB -0.009 38.005 38.000 0.023 0.000 1.348 55 I HN -0.071 nan 8.210 nan 0.000 0.570 56 V N 7.717 127.650 119.914 0.031 0.000 2.435 56 V HA 0.276 4.396 4.120 -0.000 0.000 0.290 56 V C -0.123 176.018 176.094 0.078 0.000 1.030 56 V CA -0.729 61.586 62.300 0.026 0.000 0.881 56 V CB 1.501 33.284 31.823 -0.066 0.000 0.983 56 V HN 0.487 nan 8.190 nan 0.000 0.445 57 F N 6.400 126.345 119.950 -0.008 0.000 2.404 57 F HA 0.694 5.221 4.527 -0.000 0.000 0.345 57 F C -0.271 175.535 175.800 0.010 0.000 1.110 57 F CA -0.762 57.255 58.000 0.027 0.000 1.130 57 F CB 0.738 39.783 39.000 0.074 0.000 1.129 57 F HN 0.337 nan 8.300 nan 0.000 0.500 58 I N 6.167 126.167 120.570 -0.949 0.000 2.418 58 I HA 0.206 4.376 4.170 -0.000 0.000 0.287 58 I C -0.760 174.685 176.117 -1.119 0.000 1.008 58 I CA -0.996 59.825 61.300 -0.798 0.000 1.104 58 I CB 1.532 39.245 38.000 -0.479 0.000 1.264 58 I HN 0.605 nan 8.210 nan 0.000 0.438 59 D N 4.512 124.430 120.400 -0.803 0.000 2.414 59 D HA 0.107 4.747 4.640 -0.000 0.000 0.259 59 D C 1.406 177.608 176.300 -0.162 0.000 1.269 59 D CA -0.453 53.294 54.000 -0.421 0.000 1.028 59 D CB 0.608 41.369 40.800 -0.064 0.000 1.093 59 D HN 0.566 nan 8.370 nan 0.000 0.545 60 G N -1.067 107.722 108.800 -0.018 0.000 2.559 60 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 60 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 60 G C 1.008 175.931 174.900 0.038 0.000 1.126 60 G CA 0.088 45.206 45.100 0.029 0.000 0.778 60 G HN 0.439 nan 8.290 nan 0.000 0.543 61 N N 0.307 119.015 118.700 0.014 0.000 2.373 61 N HA 0.082 4.822 4.740 -0.000 0.000 0.181 61 N C 1.746 177.278 175.510 0.036 0.000 1.082 61 N CA 0.918 53.982 53.050 0.024 0.000 0.885 61 N CB 0.460 38.950 38.487 0.004 0.000 0.977 61 N HN 0.382 nan 8.380 nan 0.000 0.462 62 G N 1.120 109.921 108.800 0.002 0.000 2.157 62 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.239 62 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.239 62 G C 0.109 174.871 174.900 -0.229 0.000 0.982 62 G CA 0.042 45.134 45.100 -0.015 0.000 0.650 62 G HN 0.394 nan 8.290 nan 0.000 0.527 63 K N 1.053 121.332 120.400 -0.201 0.000 2.258 63 K HA 0.498 4.818 4.320 -0.000 0.000 0.284 63 K C 0.769 177.188 176.600 -0.302 0.000 1.051 63 K CA -0.521 55.613 56.287 -0.255 0.000 0.923 63 K CB 0.205 32.606 32.500 -0.166 0.000 1.046 63 K HN 0.622 nan 8.250 nan 0.000 0.474 64 H N 1.058 119.941 119.070 -0.311 0.000 2.496 64 H HA 0.244 4.800 4.556 -0.000 0.000 0.342 64 H C -0.754 174.493 175.328 -0.135 0.000 1.170 64 H CA -0.896 54.974 56.048 -0.296 0.000 1.274 64 H CB 0.575 30.112 29.762 -0.376 0.000 1.538 64 H HN 0.505 nan 8.280 nan 0.000 0.542 65 E N 0.637 120.925 120.200 0.147 0.000 2.437 65 E HA -0.079 4.270 4.350 -0.000 0.000 0.263 65 E C -0.067 176.639 176.600 0.177 0.000 1.030 65 E CA -0.136 56.352 56.400 0.146 0.000 0.934 65 E CB 0.613 30.406 29.700 0.155 0.000 0.943 65 E HN 0.620 nan 8.360 nan 0.000 0.444 66 E N 0.875 121.123 120.200 0.080 0.000 2.465 66 E HA -0.052 4.298 4.350 -0.000 0.000 0.260 66 E C 0.751 177.402 176.600 0.085 0.000 0.980 66 E CA 0.996 57.435 56.400 0.064 0.000 0.927 66 E CB 0.379 30.096 29.700 0.028 0.000 0.934 66 E HN 0.784 nan 8.360 nan 0.000 0.459 67 G N 4.108 112.963 108.800 0.091 0.000 2.179 67 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 67 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 67 G C -0.048 174.884 174.900 0.053 0.000 0.977 67 G CA 0.582 45.720 45.100 0.064 0.000 0.641 67 G HN 0.497 nan 8.290 nan 0.000 0.533 68 K N -0.046 120.387 120.400 0.055 0.000 2.378 68 K HA 0.653 4.973 4.320 -0.000 0.000 0.252 68 K C -0.758 175.724 176.600 -0.196 0.000 0.931 68 K CA -1.044 55.229 56.287 -0.023 0.000 0.794 68 K CB 2.050 34.548 32.500 -0.004 0.000 1.181 68 K HN -0.028 nan 8.250 nan 0.000 0.425 69 L N 4.655 125.757 121.223 -0.201 0.000 2.280 69 L HA 0.409 4.749 4.340 -0.000 0.000 0.287 69 L C -2.015 174.687 176.870 -0.280 0.000 1.023 69 L CA -2.163 52.487 54.840 -0.317 0.000 0.819 69 L CB 0.670 42.645 42.059 -0.140 0.000 1.212 69 L HN 0.444 nan 8.230 nan 0.000 0.420 70 P HA 0.070 nan 4.420 nan 0.000 0.275 70 P C 0.066 177.321 177.300 -0.076 0.000 1.266 70 P CA -0.449 62.505 63.100 -0.243 0.000 0.793 70 P CB 0.735 32.199 31.700 -0.393 0.000 1.074 71 S N -0.117 115.579 115.700 -0.005 0.000 2.554 71 S HA -0.037 4.433 4.470 -0.000 0.000 0.290 71 S C 1.628 176.329 174.600 0.167 0.000 1.309 71 S CA 0.336 58.571 58.200 0.057 0.000 1.047 71 S CB -0.388 62.825 63.200 0.022 0.000 0.828 71 S HN 0.519 nan 8.310 nan 0.000 0.509 72 S N 2.575 118.359 115.700 0.141 0.000 2.474 72 S HA 0.000 4.470 4.470 -0.000 0.000 0.235 72 S C 0.703 175.374 174.600 0.118 0.000 0.997 72 S CA 0.742 59.061 58.200 0.197 0.000 0.949 72 S CB -0.321 63.013 63.200 0.224 0.000 0.766 72 S HN 0.843 nan 8.310 nan 0.000 0.517 73 E N 1.039 121.242 120.200 0.004 0.000 2.496 73 E HA 0.087 4.437 4.350 -0.000 0.000 0.202 73 E C 1.012 177.342 176.600 -0.450 0.000 1.021 73 E CA -0.322 55.870 56.400 -0.346 0.000 1.015 73 E CB -0.146 29.356 29.700 -0.330 0.000 1.102 73 E HN 0.857 nan 8.360 nan 0.000 0.452 74 W N 0.959 122.118 121.300 -0.235 0.000 2.402 74 W HA -0.064 4.596 4.660 -0.000 0.000 0.286 74 W C 1.292 177.758 176.519 -0.088 0.000 1.221 74 W CA 0.161 57.397 57.345 -0.181 0.000 1.257 74 W CB -0.634 28.746 29.460 -0.133 0.000 1.120 74 W HN 0.021 nan 8.180 nan 0.000 0.551 75 R N 0.929 120.688 120.500 -1.235 0.000 2.103 75 R HA -0.206 4.134 4.340 -0.000 0.000 0.242 75 R C 2.285 178.370 176.300 -0.358 0.000 1.142 75 R CA 2.653 58.100 56.100 -1.088 0.000 0.960 75 R CB -0.929 28.707 30.300 -1.106 0.000 0.858 75 R HN 0.381 nan 8.270 nan 0.000 0.439 76 F N -1.415 118.416 119.950 -0.199 0.000 2.558 76 F HA 0.049 4.576 4.527 -0.000 0.000 0.298 76 F C 1.642 177.366 175.800 -0.126 0.000 1.119 76 F CA 0.428 58.329 58.000 -0.164 0.000 1.451 76 F CB -1.047 37.824 39.000 -0.215 0.000 1.091 76 F HN -0.001 nan 8.300 nan 0.000 0.563 77 H N 0.188 119.383 119.070 0.208 0.000 2.357 77 H HA -0.130 4.426 4.556 -0.000 0.000 0.301 77 H C 2.087 177.447 175.328 0.053 0.000 1.082 77 H CA 2.014 58.126 56.048 0.107 0.000 1.342 77 H CB -0.168 29.713 29.762 0.199 0.000 1.389 77 H HN 0.416 nan 8.280 nan 0.000 0.511 78 M N 0.837 120.633 119.600 0.326 0.000 2.229 78 M HA -0.048 4.432 4.480 -0.000 0.000 0.264 78 M C 2.443 178.855 176.300 0.186 0.000 1.063 78 M CA 1.345 56.847 55.300 0.336 0.000 1.114 78 M CB 0.044 32.853 32.600 0.348 0.000 1.387 78 M HN 0.195 nan 8.290 nan 0.000 0.420 79 A N 0.288 123.161 122.820 0.088 0.000 1.898 79 A HA 0.010 4.329 4.320 -0.000 0.000 0.216 79 A C 2.359 179.944 177.584 0.002 0.000 1.181 79 A CA 1.765 53.824 52.037 0.036 0.000 0.620 79 A CB -1.323 17.683 19.000 0.010 0.000 0.819 79 A HN 0.646 nan 8.150 nan 0.000 0.442 80 A N -1.030 121.743 122.820 -0.080 0.000 1.883 80 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 80 A C 2.086 179.604 177.584 -0.111 0.000 1.186 80 A CA 1.791 53.721 52.037 -0.179 0.000 0.624 80 A CB -0.915 17.862 19.000 -0.372 0.000 0.822 80 A HN 0.578 nan 8.150 nan 0.000 0.444 81 Y N -0.075 120.272 120.300 0.080 0.000 2.242 81 Y HA -0.160 4.390 4.550 -0.000 0.000 0.291 81 Y C 2.641 178.581 175.900 0.066 0.000 1.137 81 Y CA 1.559 59.709 58.100 0.084 0.000 1.181 81 Y CB -0.601 37.927 38.460 0.112 0.000 0.989 81 Y HN 0.439 nan 8.280 nan 0.000 0.527 82 Q N -1.325 118.595 119.800 0.200 0.000 2.311 82 Q HA -0.095 4.245 4.340 -0.000 0.000 0.203 82 Q C 2.417 178.466 176.000 0.082 0.000 0.954 82 Q CA 1.224 57.103 55.803 0.127 0.000 0.885 82 Q CB -0.049 28.750 28.738 0.101 0.000 0.963 82 Q HN 0.347 nan 8.270 nan 0.000 0.471 83 S N 0.019 115.754 115.700 0.059 0.000 2.439 83 S HA 0.078 4.548 4.470 -0.000 0.000 0.224 83 S C 0.574 175.197 174.600 0.038 0.000 1.029 83 S CA -0.063 58.156 58.200 0.032 0.000 0.946 83 S CB 0.347 63.549 63.200 0.004 0.000 0.797 83 S HN 0.120 nan 8.310 nan 0.000 0.504 84 R N 1.155 121.686 120.500 0.052 0.000 2.363 84 R HA 0.321 4.661 4.340 -0.000 0.000 0.297 84 R C -2.481 173.881 176.300 0.103 0.000 1.208 84 R CA -1.857 54.279 56.100 0.059 0.000 1.121 84 R CB 1.454 31.778 30.300 0.039 0.000 1.124 84 R HN 0.218 nan 8.270 nan 0.000 0.561 85 P HA -0.216 nan 4.420 nan 0.000 0.216 85 P C 0.692 178.054 177.300 0.103 0.000 1.150 85 P CA 1.249 64.408 63.100 0.099 0.000 0.837 85 P CB 0.222 31.963 31.700 0.069 0.000 0.786 86 D N -0.421 120.032 120.400 0.088 0.000 2.310 86 D HA -0.045 4.595 4.640 -0.000 0.000 0.212 86 D C 0.685 177.053 176.300 0.114 0.000 0.965 86 D CA 0.261 54.313 54.000 0.087 0.000 0.879 86 D CB -0.704 40.137 40.800 0.069 0.000 0.921 86 D HN 0.066 nan 8.370 nan 0.000 0.510 87 A N 0.752 123.660 122.820 0.146 0.000 2.454 87 A HA 0.201 4.521 4.320 -0.000 0.000 0.260 87 A C 0.656 178.419 177.584 0.298 0.000 1.106 87 A CA -0.470 51.679 52.037 0.187 0.000 0.780 87 A CB 0.265 19.350 19.000 0.142 0.000 1.044 87 A HN 0.072 nan 8.150 nan 0.000 0.498 88 N N 0.456 119.314 118.700 0.263 0.000 2.171 88 N HA 0.329 5.069 4.740 -0.000 0.000 0.212 88 N C -0.144 175.574 175.510 0.347 0.000 1.184 88 N CA 0.888 54.094 53.050 0.262 0.000 0.888 88 N CB 0.943 39.517 38.487 0.146 0.000 1.038 88 N HN 0.801 nan 8.380 nan 0.000 0.517 89 A N 0.038 123.073 122.820 0.359 0.000 2.594 89 A HA 0.727 5.047 4.320 -0.000 0.000 0.295 89 A C -1.367 176.349 177.584 0.219 0.000 1.071 89 A CA -0.460 51.772 52.037 0.324 0.000 0.685 89 A CB 1.628 20.753 19.000 0.208 0.000 1.285 89 A HN -0.143 nan 8.150 nan 0.000 0.405 90 V N 1.137 121.173 119.914 0.204 0.000 2.623 90 V HA 0.552 4.672 4.120 -0.000 0.000 0.304 90 V C -0.813 175.357 176.094 0.127 0.000 1.054 90 V CA -0.545 61.780 62.300 0.042 0.000 0.882 90 V CB 1.757 33.467 31.823 -0.188 0.000 1.002 90 V HN 0.781 nan 8.190 nan 0.000 0.424 91 V N 3.876 123.834 119.914 0.073 0.000 2.495 91 V HA 0.555 4.675 4.120 -0.000 0.000 0.298 91 V C -0.858 175.310 176.094 0.123 0.000 1.031 91 V CA -0.572 61.801 62.300 0.123 0.000 0.871 91 V CB 1.790 33.664 31.823 0.086 0.000 0.988 91 V HN 0.987 nan 8.190 nan 0.000 0.432 92 H N 4.594 123.719 119.070 0.092 0.000 2.589 92 H HA 0.749 5.305 4.556 -0.000 0.000 0.351 92 H C -0.569 174.834 175.328 0.126 0.000 1.074 92 H CA -0.687 55.418 56.048 0.096 0.000 1.203 92 H CB 1.558 31.466 29.762 0.242 0.000 1.558 92 H HN 0.842 nan 8.280 nan 0.000 0.522 93 N N 1.180 119.631 118.700 -0.415 0.000 2.972 93 N HA 0.196 4.936 4.740 -0.000 0.000 0.262 93 N C -1.293 174.124 175.510 -0.155 0.000 1.478 93 N CA -0.850 52.003 53.050 -0.329 0.000 0.841 93 N CB 1.068 39.477 38.487 -0.130 0.000 1.512 93 N HN 0.700 nan 8.380 nan 0.000 0.548 94 H N -0.967 117.995 119.070 -0.180 0.000 2.502 94 H HA 0.546 5.102 4.556 -0.000 0.000 0.268 94 H C -0.289 175.002 175.328 -0.061 0.000 1.177 94 H CA -0.883 55.120 56.048 -0.074 0.000 0.961 94 H CB 0.433 30.174 29.762 -0.035 0.000 1.737 94 H HN 0.701 nan 8.280 nan 0.000 0.569 95 A N 0.976 123.819 122.820 0.039 0.000 2.565 95 A HA -0.023 4.297 4.320 -0.000 0.000 0.237 95 A C 1.667 179.241 177.584 -0.017 0.000 1.053 95 A CA 0.132 52.172 52.037 0.006 0.000 0.755 95 A CB 0.342 19.345 19.000 0.005 0.000 0.980 95 A HN 0.446 nan 8.150 nan 0.000 0.506 96 V N 2.910 122.776 119.914 -0.080 0.000 2.287 96 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 96 V C 2.101 178.042 176.094 -0.255 0.000 1.053 96 V CA 3.083 65.267 62.300 -0.193 0.000 1.027 96 V CB -1.043 30.598 31.823 -0.304 0.000 0.646 96 V HN 1.074 nan 8.190 nan 0.000 0.447 97 H N -1.517 117.537 119.070 -0.027 0.000 2.363 97 H HA -0.116 4.440 4.556 -0.000 0.000 0.301 97 H C 2.425 177.737 175.328 -0.025 0.000 1.074 97 H CA 1.967 57.997 56.048 -0.030 0.000 1.354 97 H CB -0.765 28.971 29.762 -0.042 0.000 1.397 97 H HN 0.479 nan 8.280 nan 0.000 0.516 98 C N 0.356 119.700 119.300 0.074 0.000 2.398 98 C HA -0.195 4.265 4.460 -0.000 0.000 0.276 98 C C 2.812 177.808 174.990 0.010 0.000 1.222 98 C CA 1.857 60.891 59.018 0.027 0.000 1.746 98 C CB -0.862 26.879 27.740 0.002 0.000 2.039 98 C HN 0.660 nan 8.230 nan 0.000 0.470 99 T N 0.989 115.542 114.554 -0.002 0.000 2.746 99 T HA -0.103 4.246 4.350 -0.000 0.000 0.267 99 T C 2.084 176.765 174.700 -0.032 0.000 1.039 99 T CA 1.550 63.642 62.100 -0.014 0.000 1.142 99 T CB -0.430 68.428 68.868 -0.017 0.000 0.866 99 T HN 0.653 nan 8.240 nan 0.000 0.444 100 A N 1.085 123.883 122.820 -0.037 0.000 1.902 100 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 100 A C 2.570 180.136 177.584 -0.029 0.000 1.181 100 A CA 1.300 53.313 52.037 -0.040 0.000 0.623 100 A CB -0.984 17.989 19.000 -0.045 0.000 0.818 100 A HN 0.367 nan 8.150 nan 0.000 0.443 101 V N 0.839 120.756 119.914 0.006 0.000 2.427 101 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 101 V C 2.931 179.017 176.094 -0.014 0.000 1.051 101 V CA 2.238 64.555 62.300 0.029 0.000 1.048 101 V CB -0.826 31.056 31.823 0.100 0.000 0.666 101 V HN 0.821 nan 8.190 nan 0.000 0.456 102 S N -0.252 115.424 115.700 -0.039 0.000 2.453 102 S HA -0.061 4.409 4.470 -0.000 0.000 0.231 102 S C 1.899 176.382 174.600 -0.195 0.000 1.005 102 S CA 1.131 59.283 58.200 -0.079 0.000 0.949 102 S CB -0.533 62.639 63.200 -0.046 0.000 0.774 102 S HN 0.552 nan 8.310 nan 0.000 0.510 103 I N 1.127 121.573 120.570 -0.206 0.000 2.315 103 I HA -0.060 4.110 4.170 -0.000 0.000 0.248 103 I C 2.073 178.034 176.117 -0.261 0.000 1.117 103 I CA 1.009 62.101 61.300 -0.346 0.000 1.404 103 I CB -0.258 37.656 38.000 -0.143 0.000 1.071 103 I HN 0.297 nan 8.210 nan 0.000 0.419 104 L N 0.291 121.434 121.223 -0.132 0.000 2.465 104 L HA -0.080 4.260 4.340 -0.000 0.000 0.224 104 L C 0.719 177.545 176.870 -0.074 0.000 1.145 104 L CA 0.334 55.126 54.840 -0.080 0.000 0.834 104 L CB -0.626 41.404 42.059 -0.048 0.000 0.944 104 L HN 0.413 nan 8.230 nan 0.000 0.451 105 N N 1.007 119.644 118.700 -0.104 0.000 2.758 105 N HA -0.195 4.545 4.740 -0.000 0.000 0.248 105 N C -0.292 175.203 175.510 -0.025 0.000 1.076 105 N CA 0.580 53.586 53.050 -0.073 0.000 0.696 105 N CB -0.479 37.971 38.487 -0.062 0.000 0.979 105 N HN 0.339 nan 8.380 nan 0.000 0.550 106 R N -0.391 120.112 120.500 0.005 0.000 2.732 106 R HA 0.593 4.933 4.340 -0.000 0.000 0.278 106 R C 0.162 176.479 176.300 0.027 0.000 0.976 106 R CA -0.406 55.722 56.100 0.046 0.000 0.963 106 R CB 1.339 31.727 30.300 0.145 0.000 1.150 106 R HN 0.336 nan 8.270 nan 0.000 0.478 107 S N 1.333 117.032 115.700 -0.002 0.000 2.610 107 S HA 0.431 4.901 4.470 -0.000 0.000 0.273 107 S C 0.487 175.006 174.600 -0.135 0.000 1.274 107 S CA -0.835 57.333 58.200 -0.055 0.000 1.023 107 S CB 0.839 64.001 63.200 -0.063 0.000 0.962 107 S HN 0.410 nan 8.310 nan 0.000 0.523 108 I N 3.630 124.080 120.570 -0.199 0.000 2.352 108 I HA 0.295 4.465 4.170 -0.000 0.000 0.290 108 I C -1.832 174.062 176.117 -0.372 0.000 1.036 108 I CA -2.051 58.992 61.300 -0.428 0.000 1.336 108 I CB 0.959 38.789 38.000 -0.283 0.000 1.407 108 I HN 0.489 nan 8.210 nan 0.000 0.497 109 P HA 0.188 nan 4.420 nan 0.000 0.297 109 P C -0.568 176.613 177.300 -0.197 0.000 1.307 109 P CA -0.671 62.275 63.100 -0.257 0.000 0.773 109 P CB 0.862 32.434 31.700 -0.213 0.000 1.265 110 A N 0.795 123.552 122.820 -0.106 0.000 3.051 110 A HA 0.152 4.472 4.320 -0.000 0.000 0.257 110 A C 1.410 178.976 177.584 -0.030 0.000 1.785 110 A CA -0.308 51.697 52.037 -0.055 0.000 1.420 110 A CB -1.999 16.981 19.000 -0.033 0.000 1.063 110 A HN 0.529 nan 8.150 nan 0.000 0.630 111 I N -2.814 117.738 120.570 -0.030 0.000 3.251 111 I HA 0.179 4.348 4.170 -0.000 0.000 0.277 111 I C 0.700 176.865 176.117 0.080 0.000 1.268 111 I CA 0.444 61.758 61.300 0.024 0.000 1.449 111 I CB -0.036 37.986 38.000 0.036 0.000 1.083 111 I HN 0.507 nan 8.210 nan 0.000 0.464 112 H N 0.420 119.471 119.070 -0.031 0.000 2.996 112 H HA 0.152 4.708 4.556 -0.000 0.000 0.368 112 H C -0.267 175.050 175.328 -0.018 0.000 1.185 112 H CA -0.676 55.354 56.048 -0.030 0.000 1.160 112 H CB 1.738 31.438 29.762 -0.104 0.000 1.820 112 H HN 0.153 nan 8.280 nan 0.000 0.547 113 Y N 1.993 122.154 120.300 -0.232 0.000 2.421 113 Y HA -0.048 4.502 4.550 -0.000 0.000 0.292 113 Y C 1.615 177.634 175.900 0.200 0.000 1.136 113 Y CA 0.631 58.708 58.100 -0.039 0.000 1.255 113 Y CB -0.189 38.195 38.460 -0.127 0.000 0.991 113 Y HN 0.321 nan 8.280 nan 0.000 0.552 114 M N 0.413 119.996 119.600 -0.027 0.000 2.557 114 M HA -0.053 4.427 4.480 -0.000 0.000 0.259 114 M C 1.981 178.358 176.300 0.128 0.000 1.086 114 M CA 0.569 55.916 55.300 0.078 0.000 1.096 114 M CB -0.958 31.584 32.600 -0.097 0.000 1.424 114 M HN 0.578 nan 8.290 nan 0.000 0.488 115 I N 1.162 121.782 120.570 0.084 0.000 2.300 115 I HA -0.277 3.892 4.170 -0.000 0.000 0.252 115 I C 2.195 178.369 176.117 0.095 0.000 1.119 115 I CA 1.616 62.940 61.300 0.040 0.000 1.384 115 I CB -0.171 37.836 38.000 0.012 0.000 1.062 115 I HN 0.246 nan 8.210 nan 0.000 0.426 116 A N 0.236 123.157 122.820 0.168 0.000 2.125 116 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 116 A C 2.445 180.245 177.584 0.360 0.000 1.156 116 A CA 1.349 53.510 52.037 0.207 0.000 0.671 116 A CB -1.072 17.973 19.000 0.075 0.000 0.794 116 A HN 0.565 nan 8.150 nan 0.000 0.459 117 A N -0.223 122.838 122.820 0.402 0.000 1.978 117 A HA 0.154 4.474 4.320 -0.000 0.000 0.220 117 A C 2.189 179.898 177.584 0.209 0.000 1.170 117 A CA 1.763 54.001 52.037 0.336 0.000 0.636 117 A CB -0.602 18.598 19.000 0.333 0.000 0.810 117 A HN 1.099 nan 8.150 nan 0.000 0.448 118 A N -2.383 120.510 122.820 0.121 0.000 2.275 118 A HA 0.452 4.771 4.320 -0.000 0.000 0.212 118 A C 1.621 179.248 177.584 0.071 0.000 1.201 118 A CA 1.134 53.212 52.037 0.068 0.000 0.843 118 A CB -0.585 18.419 19.000 0.007 0.000 0.873 118 A HN 1.767 nan 8.150 nan 0.000 0.492 119 G N -2.981 105.880 108.800 0.102 0.000 2.231 119 G HA2 0.178 4.138 3.960 -0.000 0.000 0.206 119 G HA3 0.178 4.138 3.960 -0.000 0.000 0.206 119 G C 0.689 175.625 174.900 0.060 0.000 0.996 119 G CA 0.193 45.344 45.100 0.085 0.000 0.645 119 G HN 1.646 nan 8.290 nan 0.000 0.498 120 G N 0.023 108.849 108.800 0.044 0.000 2.793 120 G HA2 0.537 4.497 3.960 -0.000 0.000 0.248 120 G HA3 0.537 4.497 3.960 -0.000 0.000 0.248 120 G C 0.142 175.048 174.900 0.010 0.000 1.198 120 G CA 0.677 45.789 45.100 0.021 0.000 0.865 120 G HN 0.893 nan 8.290 nan 0.000 0.534 121 N N -0.376 118.319 118.700 -0.008 0.000 2.251 121 N HA 0.252 4.992 4.740 -0.000 0.000 0.217 121 N C 0.168 175.654 175.510 -0.039 0.000 1.124 121 N CA 0.507 53.546 53.050 -0.020 0.000 0.843 121 N CB 0.392 38.865 38.487 -0.023 0.000 1.024 121 N HN 0.821 nan 8.380 nan 0.000 0.501 122 S N -0.884 114.791 115.700 -0.042 0.000 2.611 122 S HA 0.537 5.006 4.470 -0.000 0.000 0.268 122 S C -1.534 173.027 174.600 -0.065 0.000 1.156 122 S CA -1.081 57.078 58.200 -0.070 0.000 0.817 122 S CB 1.010 64.169 63.200 -0.068 0.000 1.122 122 S HN -0.024 nan 8.310 nan 0.000 0.466 123 I N 2.482 122.999 120.570 -0.089 0.000 2.382 123 I HA 0.472 4.642 4.170 -0.000 0.000 0.285 123 I C -2.398 173.673 176.117 -0.077 0.000 1.007 123 I CA -2.163 59.088 61.300 -0.081 0.000 1.142 123 I CB 1.224 39.169 38.000 -0.092 0.000 1.289 123 I HN 0.530 nan 8.210 nan 0.000 0.453 124 P HA 0.128 nan 4.420 nan 0.000 0.274 124 P C -0.644 176.618 177.300 -0.064 0.000 1.256 124 P CA -0.352 62.712 63.100 -0.060 0.000 0.795 124 P CB 1.784 33.452 31.700 -0.053 0.000 1.038 125 C N 1.530 120.794 119.300 -0.060 0.000 2.356 125 C HA 0.697 5.156 4.460 -0.000 0.000 0.324 125 C C 0.284 175.231 174.990 -0.072 0.000 1.167 125 C CA -0.265 58.716 59.018 -0.061 0.000 1.420 125 C CB -0.748 26.963 27.740 -0.049 0.000 2.036 125 C HN 0.670 nan 8.230 nan 0.000 0.435 126 A N 7.736 130.505 122.820 -0.085 0.000 2.388 126 A HA 0.667 4.987 4.320 -0.000 0.000 0.257 126 A C -2.438 175.066 177.584 -0.134 0.000 1.095 126 A CA -0.851 51.121 52.037 -0.108 0.000 0.791 126 A CB 0.074 19.023 19.000 -0.085 0.000 1.029 126 A HN 0.730 nan 8.150 nan 0.000 0.489 127 P HA 0.025 nan 4.420 nan 0.000 0.268 127 P C -0.495 176.731 177.300 -0.123 0.000 1.208 127 P CA 0.209 63.163 63.100 -0.244 0.000 0.777 127 P CB 0.163 31.592 31.700 -0.452 0.000 0.875 128 Y N 2.185 122.468 120.300 -0.029 0.000 2.578 128 Y HA 0.325 4.875 4.550 -0.000 0.000 0.339 128 Y C -0.007 175.980 175.900 0.144 0.000 1.231 128 Y CA 0.498 58.656 58.100 0.097 0.000 1.461 128 Y CB 0.104 38.657 38.460 0.154 0.000 1.323 128 Y HN 0.551 nan 8.280 nan 0.000 0.590 129 A N 3.399 125.783 122.820 -0.727 0.000 2.594 129 A HA 0.496 4.816 4.320 -0.000 0.000 0.295 129 A C -0.616 176.537 177.584 -0.718 0.000 1.071 129 A CA -0.750 51.002 52.037 -0.474 0.000 0.685 129 A CB 0.600 19.559 19.000 -0.068 0.000 1.285 129 A HN 0.659 nan 8.150 nan 0.000 0.405 130 T N 2.281 116.621 114.554 -0.355 0.000 2.933 130 T HA 0.357 4.707 4.350 -0.000 0.000 0.306 130 T C 0.409 175.031 174.700 -0.130 0.000 1.045 130 T CA 0.767 62.764 62.100 -0.173 0.000 1.143 130 T CB -0.642 68.152 68.868 -0.124 0.000 1.003 130 T HN 0.952 nan 8.240 nan 0.000 0.540 131 F N 0.563 120.515 119.950 0.005 0.000 2.628 131 F HA 0.401 4.928 4.527 -0.000 0.000 0.362 131 F C 1.279 177.060 175.800 -0.032 0.000 1.148 131 F CA -0.397 57.650 58.000 0.078 0.000 1.352 131 F CB -0.490 38.600 39.000 0.149 0.000 1.081 131 F HN 0.788 nan 8.300 nan 0.000 0.605 132 G N 1.230 109.964 108.800 -0.111 0.000 2.168 132 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.263 132 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.263 132 G C 0.180 174.889 174.900 -0.319 0.000 0.977 132 G CA 0.490 45.411 45.100 -0.298 0.000 0.659 132 G HN 1.365 nan 8.290 nan 0.000 0.533 133 T N -3.364 111.038 114.554 -0.253 0.000 2.927 133 T HA 0.716 5.066 4.350 -0.000 0.000 0.281 133 T C 1.121 175.707 174.700 -0.190 0.000 0.998 133 T CA -0.235 61.738 62.100 -0.213 0.000 1.019 133 T CB 2.010 70.769 68.868 -0.180 0.000 1.061 133 T HN 0.008 nan 8.240 nan 0.000 0.518 134 R N 0.093 120.493 120.500 -0.166 0.000 2.115 134 R HA 0.055 4.395 4.340 -0.000 0.000 0.226 134 R C 2.314 178.517 176.300 -0.162 0.000 1.100 134 R CA 1.312 57.321 56.100 -0.151 0.000 0.980 134 R CB -0.709 29.521 30.300 -0.117 0.000 0.875 134 R HN 0.907 nan 8.270 nan 0.000 0.445 135 E N -0.365 119.734 120.200 -0.168 0.000 2.072 135 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 135 E C 1.595 178.011 176.600 -0.308 0.000 0.985 135 E CA 0.978 57.234 56.400 -0.241 0.000 0.801 135 E CB -0.028 29.571 29.700 -0.169 0.000 0.750 135 E HN 0.135 nan 8.360 nan 0.000 0.452 136 L N 0.821 121.952 121.223 -0.153 0.000 2.017 136 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 136 L C 2.281 179.127 176.870 -0.040 0.000 1.073 136 L CA 1.778 56.593 54.840 -0.042 0.000 0.745 136 L CB -0.739 41.337 42.059 0.028 0.000 0.894 136 L HN -0.027 nan 8.230 nan 0.000 0.432 137 S N -0.396 115.270 115.700 -0.058 0.000 2.387 137 S HA -0.235 4.235 4.470 -0.000 0.000 0.230 137 S C 1.778 176.327 174.600 -0.084 0.000 1.035 137 S CA 1.695 59.868 58.200 -0.044 0.000 1.014 137 S CB -0.308 62.840 63.200 -0.086 0.000 0.836 137 S HN 0.579 nan 8.310 nan 0.000 0.466 138 E N -0.002 120.101 120.200 -0.161 0.000 2.072 138 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 138 E C 1.866 178.396 176.600 -0.116 0.000 0.982 138 E CA 1.019 57.322 56.400 -0.162 0.000 0.803 138 E CB -0.176 29.394 29.700 -0.218 0.000 0.755 138 E HN 0.679 nan 8.360 nan 0.000 0.453 139 H N -0.328 118.710 119.070 -0.052 0.000 2.353 139 H HA -0.107 4.449 4.556 -0.000 0.000 0.300 139 H C 2.196 177.474 175.328 -0.084 0.000 1.090 139 H CA 1.125 57.137 56.048 -0.060 0.000 1.327 139 H CB 0.124 29.849 29.762 -0.063 0.000 1.383 139 H HN -0.026 nan 8.280 nan 0.000 0.508 140 V N 0.876 120.794 119.914 0.008 0.000 2.343 140 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 140 V C 2.621 178.668 176.094 -0.077 0.000 1.051 140 V CA 1.652 63.893 62.300 -0.098 0.000 1.036 140 V CB -0.855 30.859 31.823 -0.182 0.000 0.654 140 V HN 0.566 nan 8.190 nan 0.000 0.451 141 A N -0.362 122.428 122.820 -0.050 0.000 1.877 141 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 141 A C 2.184 179.754 177.584 -0.022 0.000 1.186 141 A CA 2.100 54.115 52.037 -0.037 0.000 0.620 141 A CB -0.599 18.385 19.000 -0.026 0.000 0.822 141 A HN 0.460 nan 8.150 nan 0.000 0.443 142 L N -0.498 120.721 121.223 -0.007 0.000 2.083 142 L HA -0.071 4.269 4.340 -0.000 0.000 0.209 142 L C 2.685 179.550 176.870 -0.007 0.000 1.083 142 L CA 1.878 56.720 54.840 0.003 0.000 0.752 142 L CB -0.371 41.705 42.059 0.028 0.000 0.899 142 L HN 0.349 nan 8.230 nan 0.000 0.433 143 A N -0.841 121.969 122.820 -0.018 0.000 1.969 143 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 143 A C 2.062 179.620 177.584 -0.044 0.000 1.169 143 A CA 1.403 53.418 52.037 -0.036 0.000 0.635 143 A CB -0.704 18.261 19.000 -0.058 0.000 0.810 143 A HN 0.458 nan 8.150 nan 0.000 0.445 144 L N -0.981 120.211 121.223 -0.051 0.000 2.599 144 L HA 0.011 4.351 4.340 -0.000 0.000 0.230 144 L C 2.032 178.888 176.870 -0.024 0.000 1.141 144 L CA 0.001 54.812 54.840 -0.048 0.000 0.877 144 L CB -0.178 41.839 42.059 -0.070 0.000 1.009 144 L HN 0.111 nan 8.230 nan 0.000 0.447 145 K N 1.686 122.078 120.400 -0.015 0.000 2.032 145 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 145 K C 1.410 178.011 176.600 0.003 0.000 1.048 145 K CA 1.473 57.758 56.287 -0.003 0.000 0.927 145 K CB -0.267 32.233 32.500 -0.000 0.000 0.712 145 K HN 0.439 nan 8.250 nan 0.000 0.441 146 N N -0.228 118.472 118.700 -0.000 0.000 2.291 146 N HA 0.043 4.783 4.740 -0.000 0.000 0.244 146 N C -0.642 174.872 175.510 0.006 0.000 1.216 146 N CA -0.214 52.840 53.050 0.006 0.000 0.879 146 N CB 0.655 39.146 38.487 0.006 0.000 1.167 146 N HN -0.168 nan 8.380 nan 0.000 0.515 147 R N 0.077 120.576 120.500 -0.001 0.000 2.698 147 R HA 0.344 4.683 4.340 -0.000 0.000 0.275 147 R C 0.092 176.388 176.300 -0.006 0.000 1.001 147 R CA -0.436 55.662 56.100 -0.003 0.000 0.896 147 R CB 1.667 31.955 30.300 -0.020 0.000 1.218 147 R HN 0.061 nan 8.270 nan 0.000 0.462 148 K N 0.283 120.685 120.400 0.004 0.000 2.374 148 K HA 0.347 4.667 4.320 -0.000 0.000 0.196 148 K C 0.227 176.812 176.600 -0.025 0.000 1.023 148 K CA 0.280 56.568 56.287 0.002 0.000 1.103 148 K CB 0.959 33.482 32.500 0.038 0.000 0.848 148 K HN 0.535 nan 8.250 nan 0.000 0.528 149 A N 0.548 123.344 122.820 -0.041 0.000 2.572 149 A HA 0.586 4.906 4.320 -0.000 0.000 0.295 149 A C -1.041 176.495 177.584 -0.079 0.000 1.072 149 A CA -0.528 51.469 52.037 -0.067 0.000 0.691 149 A CB 2.130 21.090 19.000 -0.066 0.000 1.291 149 A HN -0.059 nan 8.150 nan 0.000 0.404 150 T N 0.890 115.383 114.554 -0.102 0.000 2.894 150 T HA 0.598 4.948 4.350 -0.000 0.000 0.309 150 T C -1.078 173.556 174.700 -0.110 0.000 1.208 150 T CA -0.437 61.599 62.100 -0.105 0.000 1.016 150 T CB 0.651 69.448 68.868 -0.118 0.000 1.192 150 T HN 0.616 nan 8.240 nan 0.000 0.491 151 L N 2.947 124.115 121.223 -0.091 0.000 2.421 151 L HA 0.624 4.964 4.340 -0.000 0.000 0.263 151 L C -0.839 175.972 176.870 -0.097 0.000 1.122 151 L CA -1.063 53.730 54.840 -0.077 0.000 0.804 151 L CB 0.726 42.754 42.059 -0.052 0.000 1.150 151 L HN 0.386 nan 8.230 nan 0.000 0.457 152 L N 1.661 122.834 121.223 -0.083 0.000 2.349 152 L HA 0.321 4.661 4.340 -0.000 0.000 0.278 152 L C 0.018 176.908 176.870 0.033 0.000 0.996 152 L CA -0.011 54.778 54.840 -0.086 0.000 0.825 152 L CB 1.439 43.353 42.059 -0.241 0.000 1.243 152 L HN 0.527 nan 8.230 nan 0.000 0.412 153 Q N 3.234 123.067 119.800 0.056 0.000 2.304 153 Q HA -0.058 4.282 4.340 -0.000 0.000 0.301 153 Q C -0.150 175.991 176.000 0.235 0.000 1.063 153 Q CA 0.340 56.184 55.803 0.068 0.000 0.947 153 Q CB 0.190 28.976 28.738 0.080 0.000 1.201 153 Q HN 0.570 nan 8.270 nan 0.000 0.389 154 H N 1.237 120.386 119.070 0.132 0.000 2.741 154 H HA -0.250 4.306 4.556 -0.000 0.000 0.305 154 H C -0.107 175.313 175.328 0.152 0.000 1.169 154 H CA 1.676 57.778 56.048 0.090 0.000 1.144 154 H CB -1.335 28.414 29.762 -0.022 0.000 1.397 154 H HN 0.942 nan 8.280 nan 0.000 0.409 155 H N -2.396 116.710 119.070 0.060 0.000 2.725 155 H HA 0.430 4.986 4.556 -0.000 0.000 0.129 155 H C 1.305 176.524 175.328 -0.182 0.000 1.173 155 H CA 0.480 56.505 56.048 -0.039 0.000 1.137 155 H CB 1.113 30.932 29.762 0.096 0.000 0.808 155 H HN 0.373 nan 8.280 nan 0.000 0.250 156 G N 1.009 109.926 108.800 0.195 0.000 2.512 156 G HA2 0.237 4.196 3.960 -0.000 0.000 0.181 156 G HA3 0.237 4.196 3.960 -0.000 0.000 0.181 156 G C -2.164 172.770 174.900 0.057 0.000 1.173 156 G CA -0.025 45.150 45.100 0.125 0.000 0.988 156 G HN 0.297 nan 8.290 nan 0.000 0.485 157 L N 0.492 121.757 121.223 0.070 0.000 2.371 157 L HA 0.872 5.212 4.340 -0.000 0.000 0.262 157 L C -1.324 175.596 176.870 0.084 0.000 1.006 157 L CA -0.892 53.956 54.840 0.012 0.000 0.818 157 L CB 1.529 43.578 42.059 -0.017 0.000 1.354 157 L HN 0.628 nan 8.230 nan 0.000 0.415 158 I N 3.248 123.781 120.570 -0.061 0.000 2.466 158 I HA 0.692 4.862 4.170 -0.000 0.000 0.289 158 I C -0.350 175.699 176.117 -0.113 0.000 1.026 158 I CA -0.545 60.678 61.300 -0.128 0.000 1.078 158 I CB 1.922 39.701 38.000 -0.369 0.000 1.249 158 I HN 0.741 nan 8.210 nan 0.000 0.429 159 A N 5.223 127.996 122.820 -0.078 0.000 2.414 159 A HA 0.894 5.214 4.320 -0.000 0.000 0.306 159 A C -0.996 176.562 177.584 -0.043 0.000 1.054 159 A CA -0.454 51.550 52.037 -0.056 0.000 0.724 159 A CB 1.456 20.435 19.000 -0.034 0.000 1.267 159 A HN 0.806 nan 8.150 nan 0.000 0.418 160 C N 0.739 120.023 119.300 -0.027 0.000 2.889 160 C HA 1.017 5.477 4.460 -0.000 0.000 0.307 160 C C -0.248 174.773 174.990 0.051 0.000 1.251 160 C CA -0.639 58.377 59.018 -0.003 0.000 1.593 160 C CB 1.851 29.563 27.740 -0.046 0.000 2.104 160 C HN 0.992 nan 8.230 nan 0.000 0.476 161 E N -0.348 119.903 120.200 0.086 0.000 2.415 161 E HA 0.217 4.567 4.350 -0.000 0.000 0.271 161 E C 0.485 177.154 176.600 0.115 0.000 1.094 161 E CA -0.371 56.091 56.400 0.103 0.000 0.881 161 E CB 1.467 31.240 29.700 0.122 0.000 1.581 161 E HN 0.582 nan 8.360 nan 0.000 0.460 162 V N -0.761 119.213 119.914 0.100 0.000 2.759 162 V HA 0.020 4.140 4.120 -0.000 0.000 0.256 162 V C 0.383 176.536 176.094 0.098 0.000 1.080 162 V CA 1.821 64.177 62.300 0.094 0.000 1.101 162 V CB -0.972 30.892 31.823 0.069 0.000 0.698 162 V HN 0.562 nan 8.190 nan 0.000 0.477 163 N N -2.163 116.596 118.700 0.099 0.000 2.934 163 N HA 0.380 5.120 4.740 -0.000 0.000 0.253 163 N C -0.084 175.490 175.510 0.107 0.000 1.466 163 N CA -0.550 52.558 53.050 0.097 0.000 0.858 163 N CB 1.008 39.538 38.487 0.071 0.000 1.459 163 N HN -0.049 nan 8.380 nan 0.000 0.532 164 L N -0.406 120.880 121.223 0.104 0.000 2.083 164 L HA -0.032 4.307 4.340 -0.000 0.000 0.209 164 L C 2.337 179.268 176.870 0.102 0.000 1.083 164 L CA 1.473 56.377 54.840 0.107 0.000 0.752 164 L CB -0.339 41.777 42.059 0.094 0.000 0.899 164 L HN 0.751 nan 8.230 nan 0.000 0.433 165 E N 0.533 120.784 120.200 0.086 0.000 2.058 165 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 165 E C 2.136 178.815 176.600 0.133 0.000 0.997 165 E CA 1.542 57.993 56.400 0.086 0.000 0.801 165 E CB 0.141 29.871 29.700 0.049 0.000 0.746 165 E HN 0.327 nan 8.360 nan 0.000 0.450 166 K N -0.152 120.321 120.400 0.122 0.000 2.148 166 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 166 K C 1.855 178.606 176.600 0.252 0.000 1.050 166 K CA 0.967 57.364 56.287 0.184 0.000 0.942 166 K CB -0.025 32.541 32.500 0.110 0.000 0.724 166 K HN 0.132 nan 8.250 nan 0.000 0.446 167 A N 0.958 123.880 122.820 0.170 0.000 1.898 167 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 167 A C 2.029 179.689 177.584 0.127 0.000 1.181 167 A CA 0.964 53.085 52.037 0.139 0.000 0.620 167 A CB -0.534 18.534 19.000 0.113 0.000 0.819 167 A HN 0.241 nan 8.150 nan 0.000 0.442 168 L N -1.750 119.552 121.223 0.133 0.000 2.017 168 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 168 L C 2.447 179.391 176.870 0.123 0.000 1.073 168 L CA 2.244 57.146 54.840 0.104 0.000 0.745 168 L CB -0.457 41.653 42.059 0.085 0.000 0.894 168 L HN 0.787 nan 8.230 nan 0.000 0.432 169 W N 0.527 121.844 121.300 0.029 0.000 2.335 169 W HA -0.313 4.347 4.660 -0.000 0.000 0.311 169 W C 2.302 178.856 176.519 0.059 0.000 1.213 169 W CA 1.889 59.258 57.345 0.041 0.000 1.274 169 W CB -0.390 29.077 29.460 0.011 0.000 1.148 169 W HN 0.148 nan 8.180 nan 0.000 0.498 170 L N 1.689 122.879 121.223 -0.056 0.000 2.046 170 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 170 L C 2.501 179.198 176.870 -0.288 0.000 1.077 170 L CA 2.790 57.437 54.840 -0.321 0.000 0.747 170 L CB -1.575 40.486 42.059 0.004 0.000 0.896 170 L HN 0.092 nan 8.230 nan 0.000 0.432 171 A N -1.251 121.496 122.820 -0.121 0.000 1.908 171 A HA -0.334 3.986 4.320 -0.000 0.000 0.218 171 A C 2.310 179.821 177.584 -0.122 0.000 1.181 171 A CA 1.990 53.972 52.037 -0.091 0.000 0.627 171 A CB -1.111 17.876 19.000 -0.020 0.000 0.818 171 A HN 0.735 nan 8.150 nan 0.000 0.445 172 H N -0.427 118.506 119.070 -0.227 0.000 2.321 172 H HA -0.127 4.428 4.556 -0.000 0.000 0.300 172 H C 1.998 177.133 175.328 -0.321 0.000 1.087 172 H CA 2.077 57.986 56.048 -0.232 0.000 1.319 172 H CB -0.131 29.509 29.762 -0.204 0.000 1.379 172 H HN 0.488 nan 8.280 nan 0.000 0.501 173 E N -0.076 119.769 120.200 -0.592 0.000 2.153 173 E HA -0.105 4.244 4.350 -0.000 0.000 0.194 173 E C 2.209 178.540 176.600 -0.447 0.000 0.988 173 E CA 1.305 57.320 56.400 -0.642 0.000 0.811 173 E CB -0.375 28.751 29.700 -0.957 0.000 0.746 173 E HN 0.389 nan 8.360 nan 0.000 0.466 174 V N 0.555 120.260 119.914 -0.347 0.000 2.548 174 V HA -0.165 3.955 4.120 -0.000 0.000 0.249 174 V C 2.312 178.288 176.094 -0.198 0.000 1.055 174 V CA 1.850 64.011 62.300 -0.232 0.000 1.065 174 V CB -0.565 31.157 31.823 -0.168 0.000 0.681 174 V HN 0.286 nan 8.190 nan 0.000 0.462 175 E N 0.647 120.716 120.200 -0.218 0.000 2.077 175 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 175 E C 2.037 178.498 176.600 -0.232 0.000 0.989 175 E CA 1.550 57.853 56.400 -0.162 0.000 0.800 175 E CB -0.348 29.272 29.700 -0.134 0.000 0.746 175 E HN 0.326 nan 8.360 nan 0.000 0.452 176 V N 0.674 120.371 119.914 -0.362 0.000 2.295 176 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 176 V C 2.492 178.421 176.094 -0.275 0.000 1.049 176 V CA 1.791 63.878 62.300 -0.354 0.000 1.024 176 V CB -0.504 31.065 31.823 -0.422 0.000 0.648 176 V HN 0.320 nan 8.190 nan 0.000 0.447 177 L N -0.011 121.060 121.223 -0.253 0.000 2.042 177 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 177 L C 2.734 179.551 176.870 -0.089 0.000 1.076 177 L CA 1.615 56.348 54.840 -0.178 0.000 0.749 177 L CB -0.806 41.147 42.059 -0.177 0.000 0.893 177 L HN 0.376 nan 8.230 nan 0.000 0.432 178 A N -0.648 122.128 122.820 -0.073 0.000 1.908 178 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 178 A C 2.271 179.864 177.584 0.015 0.000 1.181 178 A CA 2.019 54.070 52.037 0.024 0.000 0.627 178 A CB -0.594 18.432 19.000 0.043 0.000 0.818 178 A HN 0.509 nan 8.150 nan 0.000 0.445 179 Q N -0.572 119.131 119.800 -0.161 0.000 2.119 179 Q HA -0.075 4.265 4.340 -0.000 0.000 0.201 179 Q C 2.021 177.919 176.000 -0.170 0.000 0.972 179 Q CA 1.138 56.726 55.803 -0.359 0.000 0.847 179 Q CB -0.190 28.069 28.738 -0.799 0.000 0.903 179 Q HN 0.705 nan 8.270 nan 0.000 0.433 180 L N -0.354 120.800 121.223 -0.114 0.000 2.046 180 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 180 L C 2.412 179.318 176.870 0.061 0.000 1.077 180 L CA 1.265 56.083 54.840 -0.037 0.000 0.747 180 L CB -0.596 41.441 42.059 -0.036 0.000 0.896 180 L HN 0.331 nan 8.230 nan 0.000 0.432 181 Y N 0.644 120.906 120.300 -0.064 0.000 2.200 181 Y HA -0.182 4.368 4.550 -0.000 0.000 0.290 181 Y C 2.271 178.155 175.900 -0.026 0.000 1.137 181 Y CA 1.319 59.396 58.100 -0.038 0.000 1.163 181 Y CB -0.270 38.168 38.460 -0.036 0.000 0.988 181 Y HN 0.005 nan 8.280 nan 0.000 0.518 182 L N -1.363 119.834 121.223 -0.043 0.000 2.109 182 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 182 L C 2.284 179.102 176.870 -0.086 0.000 1.086 182 L CA 1.675 56.447 54.840 -0.113 0.000 0.760 182 L CB -0.946 41.110 42.059 -0.006 0.000 0.910 182 L HN 0.068 nan 8.230 nan 0.000 0.437 183 T N -1.105 113.419 114.554 -0.050 0.000 2.708 183 T HA -0.174 4.175 4.350 -0.000 0.000 0.266 183 T C 1.966 176.640 174.700 -0.043 0.000 1.037 183 T CA 1.987 64.062 62.100 -0.041 0.000 1.146 183 T CB -0.425 68.418 68.868 -0.040 0.000 0.865 183 T HN 0.558 nan 8.240 nan 0.000 0.435 184 T N 0.675 115.208 114.554 -0.035 0.000 2.942 184 T HA 0.079 4.429 4.350 -0.000 0.000 0.265 184 T C 1.893 176.553 174.700 -0.067 0.000 1.062 184 T CA 0.298 62.384 62.100 -0.024 0.000 1.139 184 T CB -0.508 68.374 68.868 0.024 0.000 0.883 184 T HN 0.063 nan 8.240 nan 0.000 0.468 185 L N 1.701 122.830 121.223 -0.157 0.000 2.131 185 L HA 0.287 4.627 4.340 -0.000 0.000 0.210 185 L C 2.784 179.575 176.870 -0.132 0.000 1.092 185 L CA 1.256 55.966 54.840 -0.216 0.000 0.759 185 L CB -1.174 40.630 42.059 -0.426 0.000 0.903 185 L HN 0.425 nan 8.230 nan 0.000 0.435 186 A N -1.279 121.481 122.820 -0.100 0.000 2.066 186 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 186 A C 1.964 179.520 177.584 -0.047 0.000 1.157 186 A CA 1.205 53.202 52.037 -0.067 0.000 0.670 186 A CB -0.413 18.556 19.000 -0.052 0.000 0.804 186 A HN 0.337 nan 8.150 nan 0.000 0.453 187 I N -1.499 119.046 120.570 -0.041 0.000 2.512 187 I HA 0.084 4.254 4.170 -0.000 0.000 0.247 187 I C 1.143 177.245 176.117 -0.025 0.000 1.094 187 I CA 1.306 62.590 61.300 -0.027 0.000 1.427 187 I CB -1.218 36.771 38.000 -0.018 0.000 1.149 187 I HN 0.219 nan 8.210 nan 0.000 0.438 188 T N 0.734 115.272 114.554 -0.027 0.000 2.912 188 T HA 0.366 4.716 4.350 -0.000 0.000 0.299 188 T C -1.675 173.011 174.700 -0.023 0.000 1.052 188 T CA -0.545 61.544 62.100 -0.018 0.000 0.996 188 T CB 1.559 70.424 68.868 -0.005 0.000 1.070 188 T HN 0.046 nan 8.240 nan 0.000 0.465 189 D N 4.138 124.528 120.400 -0.017 0.000 2.620 189 D HA 0.513 5.153 4.640 -0.000 0.000 0.252 189 D C -1.939 174.362 176.300 0.003 0.000 1.207 189 D CA -1.025 52.967 54.000 -0.013 0.000 0.884 189 D CB 1.895 42.678 40.800 -0.029 0.000 1.262 189 D HN 0.474 nan 8.370 nan 0.000 0.552 190 P HA 0.370 nan 4.420 nan 0.000 0.280 190 P C -0.548 176.782 177.300 0.051 0.000 1.272 190 P CA -0.600 62.525 63.100 0.041 0.000 0.819 190 P CB 1.011 32.741 31.700 0.050 0.000 1.122 191 V N 1.892 121.865 119.914 0.098 0.000 2.583 191 V HA 0.183 4.303 4.120 -0.000 0.000 0.287 191 V C -1.918 174.225 176.094 0.083 0.000 1.051 191 V CA -1.307 61.056 62.300 0.105 0.000 1.010 191 V CB 0.130 32.075 31.823 0.203 0.000 0.988 191 V HN 0.610 nan 8.190 nan 0.000 0.478 192 P HA 0.191 nan 4.420 nan 0.000 0.264 192 P C -0.627 176.693 177.300 0.034 0.000 1.183 192 P CA 0.260 63.381 63.100 0.036 0.000 0.763 192 P CB 0.424 32.140 31.700 0.027 0.000 0.807 193 V N 0.962 120.886 119.914 0.018 0.000 3.074 193 V HA 0.548 4.668 4.120 -0.000 0.000 0.314 193 V C -0.390 175.701 176.094 -0.004 0.000 1.117 193 V CA -1.262 61.041 62.300 0.004 0.000 1.014 193 V CB 1.555 33.372 31.823 -0.009 0.000 1.057 193 V HN 0.202 nan 8.190 nan 0.000 0.438 194 L N 2.641 123.859 121.223 -0.010 0.000 2.375 194 L HA 0.537 4.876 4.340 -0.000 0.000 0.271 194 L C 1.076 177.935 176.870 -0.018 0.000 1.107 194 L CA -0.045 54.786 54.840 -0.015 0.000 0.806 194 L CB 1.601 43.651 42.059 -0.016 0.000 1.146 194 L HN 1.053 nan 8.230 nan 0.000 0.447 195 S N -0.070 115.618 115.700 -0.020 0.000 2.589 195 S HA 0.034 4.504 4.470 -0.000 0.000 0.265 195 S C 0.577 175.164 174.600 -0.022 0.000 1.342 195 S CA -0.625 57.563 58.200 -0.019 0.000 1.005 195 S CB 0.866 64.054 63.200 -0.019 0.000 0.909 195 S HN 0.611 nan 8.310 nan 0.000 0.555 196 D N 1.050 121.438 120.400 -0.020 0.000 2.144 196 D HA -0.078 4.562 4.640 -0.000 0.000 0.199 196 D C 1.883 178.169 176.300 -0.024 0.000 0.984 196 D CA 1.655 55.642 54.000 -0.021 0.000 0.834 196 D CB -0.370 40.420 40.800 -0.016 0.000 0.955 196 D HN 0.795 nan 8.370 nan 0.000 0.465 197 E N 0.313 120.499 120.200 -0.023 0.000 2.058 197 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 197 E C 1.919 178.497 176.600 -0.036 0.000 0.997 197 E CA 1.096 57.480 56.400 -0.026 0.000 0.801 197 E CB -0.004 29.682 29.700 -0.024 0.000 0.746 197 E HN 0.108 nan 8.360 nan 0.000 0.450 198 E N 0.939 121.116 120.200 -0.039 0.000 2.085 198 E HA -0.176 4.173 4.350 -0.000 0.000 0.194 198 E C 1.819 178.381 176.600 -0.063 0.000 0.994 198 E CA 1.061 57.430 56.400 -0.052 0.000 0.801 198 E CB -0.116 29.555 29.700 -0.049 0.000 0.743 198 E HN 0.183 nan 8.360 nan 0.000 0.453 199 I N 0.486 121.026 120.570 -0.050 0.000 2.493 199 I HA -0.157 4.013 4.170 -0.000 0.000 0.254 199 I C 2.225 178.301 176.117 -0.067 0.000 1.160 199 I CA 1.171 62.437 61.300 -0.057 0.000 1.445 199 I CB -1.433 36.546 38.000 -0.034 0.000 1.086 199 I HN 0.152 nan 8.210 nan 0.000 0.433 200 A N 0.751 123.541 122.820 -0.050 0.000 1.930 200 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 200 A C 2.536 180.087 177.584 -0.055 0.000 1.175 200 A CA 1.257 53.269 52.037 -0.042 0.000 0.627 200 A CB -0.775 18.210 19.000 -0.026 0.000 0.815 200 A HN 0.220 nan 8.150 nan 0.000 0.443 201 V N -0.216 119.658 119.914 -0.066 0.000 2.295 201 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 201 V C 2.594 178.615 176.094 -0.121 0.000 1.049 201 V CA 2.127 64.383 62.300 -0.074 0.000 1.024 201 V CB -0.829 30.948 31.823 -0.075 0.000 0.648 201 V HN 0.379 nan 8.190 nan 0.000 0.447 202 V N -0.368 119.434 119.914 -0.186 0.000 2.343 202 V HA -0.275 3.844 4.120 -0.000 0.000 0.247 202 V C 2.329 178.155 176.094 -0.447 0.000 1.051 202 V CA 1.961 64.046 62.300 -0.359 0.000 1.036 202 V CB -0.605 30.988 31.823 -0.384 0.000 0.654 202 V HN 0.435 nan 8.190 nan 0.000 0.451 203 L N -0.326 120.744 121.223 -0.254 0.000 2.042 203 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 203 L C 2.656 179.520 176.870 -0.009 0.000 1.076 203 L CA 1.877 56.649 54.840 -0.113 0.000 0.749 203 L CB -0.431 41.611 42.059 -0.028 0.000 0.893 203 L HN 0.354 nan 8.230 nan 0.000 0.432 204 E N 0.242 120.433 120.200 -0.014 0.000 2.072 204 E HA -0.244 4.106 4.350 -0.000 0.000 0.191 204 E C 2.128 178.781 176.600 0.088 0.000 0.985 204 E CA 1.271 57.693 56.400 0.036 0.000 0.801 204 E CB 0.049 29.760 29.700 0.018 0.000 0.750 204 E HN 0.170 nan 8.360 nan 0.000 0.452 205 K N -0.925 119.508 120.400 0.056 0.000 2.097 205 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 205 K C 1.617 178.421 176.600 0.340 0.000 1.049 205 K CA 1.205 57.589 56.287 0.161 0.000 0.933 205 K CB -0.143 32.369 32.500 0.021 0.000 0.717 205 K HN 0.109 nan 8.250 nan 0.000 0.442 206 F N 1.314 121.341 119.950 0.128 0.000 2.234 206 F HA -0.044 4.483 4.527 -0.000 0.000 0.299 206 F C 2.023 177.896 175.800 0.122 0.000 1.087 206 F CA 0.903 58.982 58.000 0.131 0.000 1.340 206 F CB -0.527 38.543 39.000 0.117 0.000 1.031 206 F HN -0.013 nan 8.300 nan 0.000 0.500 207 K N -0.144 120.421 120.400 0.276 0.000 2.002 207 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 207 K C 2.083 178.761 176.600 0.131 0.000 1.048 207 K CA 1.947 58.334 56.287 0.167 0.000 0.930 207 K CB -0.403 32.163 32.500 0.111 0.000 0.714 207 K HN 0.087 nan 8.250 nan 0.000 0.438 208 T N 0.188 114.827 114.554 0.141 0.000 2.580 208 T HA -0.165 4.185 4.350 -0.000 0.000 0.265 208 T C 0.600 175.284 174.700 -0.026 0.000 1.063 208 T CA 1.534 63.658 62.100 0.040 0.000 1.170 208 T CB -0.292 68.614 68.868 0.063 0.000 0.863 208 T HN 0.052 nan 8.240 nan 0.000 0.418 209 Y N 0.000 120.345 120.300 0.075 0.000 2.660 209 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 209 Y CA 0.000 58.131 58.100 0.051 0.000 1.940 209 Y CB 0.000 38.500 38.460 0.066 0.000 1.050 209 Y HN 0.000 nan 8.280 nan 0.000 0.758