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 3ms1_1_V DATA FIRST_RESID 3 DATA SEQUENCE YRLKAYYREG EKPSALRRAG KLPGVMYNRH LNRKVYVDLV EFDKVFRQAS DATA SEQUENCE IHHVIVLELP DGQSLPTLVR QVNLDKRRRR PEHVDFFVLS DEPVEMYVPL DATA SEQUENCE RFVGTPAGVR AGGVLQEIHR DILVKVSPRN IPEFIEVDVS GLEIGDSLHA DATA SEQUENCE SDLKLPPGVE LAVSPEETIA AVVPPEDVEK LAEEAAAE 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.868 175.900 -0.053 0.000 1.272 3 Y CA 0.000 58.073 58.100 -0.046 0.000 1.940 3 Y CB 0.000 38.433 38.460 -0.044 0.000 1.050 4 R N 0.936 121.504 120.500 0.113 0.000 2.875 4 R HA 0.900 5.240 4.340 0.000 0.000 0.251 4 R C -1.715 174.586 176.300 0.001 0.000 1.123 4 R CA -1.324 54.789 56.100 0.022 0.000 1.064 4 R CB 2.543 32.840 30.300 -0.006 0.000 1.205 4 R HN 0.696 nan 8.270 nan 0.000 0.503 5 L N 1.288 122.478 121.223 -0.056 0.000 2.705 5 L HA 0.229 4.569 4.340 0.000 0.000 0.260 5 L C -1.608 175.172 176.870 -0.149 0.000 0.921 5 L CA -0.822 53.974 54.840 -0.073 0.000 0.948 5 L CB 1.816 43.833 42.059 -0.069 0.000 1.427 5 L HN 0.376 nan 8.230 nan 0.000 0.432 6 K N 3.955 124.261 120.400 -0.156 0.000 2.278 6 K HA 0.645 4.965 4.320 0.000 0.000 0.289 6 K C -0.353 175.888 176.600 -0.599 0.000 1.080 6 K CA 0.283 56.380 56.287 -0.317 0.000 0.934 6 K CB 0.820 33.190 32.500 -0.216 0.000 1.093 6 K HN 0.550 nan 8.250 nan 0.000 0.459 7 A N 4.031 126.458 122.820 -0.655 0.000 2.269 7 A HA 0.759 5.079 4.320 0.000 0.000 0.327 7 A C -1.213 175.741 177.584 -1.051 0.000 1.112 7 A CA -0.491 51.111 52.037 -0.725 0.000 0.865 7 A CB 0.440 19.174 19.000 -0.444 0.000 1.227 7 A HN 0.660 nan 8.150 nan 0.000 0.498 8 Y N -2.139 117.854 120.300 -0.512 0.000 2.588 8 Y HA 0.495 5.045 4.550 0.000 0.000 0.343 8 Y C -1.123 174.514 175.900 -0.438 0.000 1.065 8 Y CA -0.684 57.116 58.100 -0.500 0.000 1.038 8 Y CB 1.228 39.229 38.460 -0.765 0.000 1.297 8 Y HN 0.590 nan 8.280 nan 0.000 0.467 9 Y N 1.666 122.010 120.300 0.074 0.000 2.319 9 Y HA 0.379 4.929 4.550 0.000 0.000 0.328 9 Y C 0.626 176.776 175.900 0.417 0.000 1.133 9 Y CA -0.253 57.956 58.100 0.182 0.000 1.265 9 Y CB 0.826 39.366 38.460 0.133 0.000 1.218 9 Y HN 0.403 nan 8.280 nan 0.000 0.508 10 R N 1.424 122.222 120.500 0.496 0.000 2.700 10 R HA 0.341 4.681 4.340 0.000 0.000 0.253 10 R C -0.113 176.331 176.300 0.240 0.000 1.091 10 R CA -0.124 56.203 56.100 0.378 0.000 1.104 10 R CB 1.471 31.949 30.300 0.296 0.000 1.202 10 R HN 0.844 nan 8.270 nan 0.000 0.532 11 E N -0.744 119.536 120.200 0.134 0.000 2.768 11 E HA 0.152 4.502 4.350 0.000 0.000 0.267 11 E C 0.226 176.856 176.600 0.050 0.000 1.138 11 E CA 0.735 57.194 56.400 0.099 0.000 1.914 11 E CB -0.114 29.643 29.700 0.095 0.000 2.770 11 E HN 0.669 nan 8.360 nan 0.000 1.037 12 G N 0.225 109.038 108.800 0.022 0.000 3.738 12 G HA2 0.198 4.158 3.960 0.000 0.000 0.241 12 G HA3 0.198 4.158 3.960 0.000 0.000 0.241 12 G C -0.667 174.218 174.900 -0.026 0.000 1.068 12 G CA -0.341 44.760 45.100 0.002 0.000 0.899 12 G HN 0.025 nan 8.290 nan 0.000 0.519 13 E N 1.898 122.065 120.200 -0.055 0.000 2.465 13 E HA 0.200 4.550 4.350 0.000 0.000 0.260 13 E C 0.174 176.725 176.600 -0.082 0.000 0.980 13 E CA 0.390 56.732 56.400 -0.097 0.000 0.927 13 E CB 0.632 30.214 29.700 -0.196 0.000 0.934 13 E HN 0.212 nan 8.360 nan 0.000 0.459 14 K N 5.491 125.850 120.400 -0.068 0.000 2.472 14 K HA -0.029 4.291 4.320 0.000 0.000 0.280 14 K C -1.711 174.853 176.600 -0.059 0.000 1.028 14 K CA -0.918 55.338 56.287 -0.052 0.000 1.045 14 K CB 0.193 32.667 32.500 -0.043 0.000 0.902 14 K HN 0.337 nan 8.250 nan 0.000 0.478 15 P HA -0.261 nan 4.420 nan 0.000 0.214 15 P C 1.335 178.613 177.300 -0.037 0.000 1.163 15 P CA 1.496 64.575 63.100 -0.034 0.000 0.883 15 P CB 0.162 31.851 31.700 -0.018 0.000 0.788 16 S N -0.290 115.391 115.700 -0.032 0.000 2.355 16 S HA -0.073 4.397 4.470 0.000 0.000 0.222 16 S C 2.192 176.771 174.600 -0.035 0.000 1.031 16 S CA 1.140 59.323 58.200 -0.030 0.000 0.993 16 S CB -1.643 61.542 63.200 -0.025 0.000 0.859 16 S HN 0.122 nan 8.310 nan 0.000 0.453 17 A N 1.568 124.365 122.820 -0.039 0.000 2.019 17 A HA 0.090 4.410 4.320 0.000 0.000 0.219 17 A C 2.181 179.733 177.584 -0.053 0.000 1.164 17 A CA 1.407 53.419 52.037 -0.041 0.000 0.644 17 A CB -0.814 18.161 19.000 -0.041 0.000 0.805 17 A HN 0.517 nan 8.150 nan 0.000 0.449 18 L N 0.074 121.255 121.223 -0.070 0.000 2.017 18 L HA -0.146 4.194 4.340 0.000 0.000 0.208 18 L C 2.449 179.281 176.870 -0.063 0.000 1.073 18 L CA 2.042 56.825 54.840 -0.095 0.000 0.745 18 L CB -0.539 41.441 42.059 -0.132 0.000 0.894 18 L HN 0.386 nan 8.230 nan 0.000 0.432 19 R N -0.691 119.781 120.500 -0.046 0.000 2.105 19 R HA -0.140 4.200 4.340 0.000 0.000 0.239 19 R C 2.269 178.556 176.300 -0.023 0.000 1.135 19 R CA 1.677 57.758 56.100 -0.032 0.000 0.967 19 R CB -0.503 29.779 30.300 -0.031 0.000 0.861 19 R HN 0.376 nan 8.270 nan 0.000 0.442 20 R N 0.566 121.051 120.500 -0.025 0.000 2.127 20 R HA -0.086 4.254 4.340 0.000 0.000 0.238 20 R C 2.326 178.618 176.300 -0.014 0.000 1.134 20 R CA 1.284 57.373 56.100 -0.018 0.000 0.975 20 R CB -0.377 29.911 30.300 -0.020 0.000 0.865 20 R HN 0.244 nan 8.270 nan 0.000 0.447 21 A N -0.039 122.768 122.820 -0.021 0.000 1.841 21 A HA 0.052 4.372 4.320 0.000 0.000 0.214 21 A C 1.729 179.313 177.584 -0.000 0.000 1.195 21 A CA 1.716 53.744 52.037 -0.016 0.000 0.611 21 A CB -0.329 18.652 19.000 -0.030 0.000 0.835 21 A HN 0.470 nan 8.150 nan 0.000 0.443 22 G N -2.613 106.191 108.800 0.007 0.000 3.800 22 G HA2 0.095 4.055 3.960 0.000 0.000 0.221 22 G HA3 0.095 4.055 3.960 0.000 0.000 0.221 22 G C -0.327 174.604 174.900 0.051 0.000 0.893 22 G CA -0.295 44.822 45.100 0.028 0.000 0.986 22 G HN 0.217 nan 8.290 nan 0.000 0.719 23 K N 0.681 121.108 120.400 0.045 0.000 2.182 23 K HA 0.629 4.949 4.320 0.000 0.000 0.262 23 K C -0.821 175.805 176.600 0.044 0.000 0.957 23 K CA -0.924 55.422 56.287 0.098 0.000 0.842 23 K CB 2.610 35.200 32.500 0.151 0.000 1.099 23 K HN 0.199 nan 8.250 nan 0.000 0.438 24 L N 5.440 126.681 121.223 0.031 0.000 2.265 24 L HA 0.346 4.686 4.340 0.000 0.000 0.288 24 L C -2.322 174.515 176.870 -0.054 0.000 1.058 24 L CA -1.614 53.175 54.840 -0.086 0.000 0.809 24 L CB 0.797 42.698 42.059 -0.264 0.000 1.179 24 L HN 0.376 nan 8.230 nan 0.000 0.429 25 P HA 0.439 nan 4.420 nan 0.000 0.272 25 P C -0.445 176.714 177.300 -0.235 0.000 1.230 25 P CA -0.086 62.993 63.100 -0.034 0.000 0.788 25 P CB 1.138 32.844 31.700 0.010 0.000 0.949 26 G N -0.923 107.754 108.800 -0.204 0.000 2.356 26 G HA2 0.481 4.441 3.960 0.000 0.000 0.294 26 G HA3 0.481 4.441 3.960 0.000 0.000 0.294 26 G C -2.189 172.676 174.900 -0.059 0.000 1.423 26 G CA -0.434 44.373 45.100 -0.487 0.000 0.806 26 G HN 0.410 nan 8.290 nan 0.000 0.527 27 V N 0.980 120.910 119.914 0.027 0.000 2.777 27 V HA 0.583 4.703 4.120 0.000 0.000 0.306 27 V C 0.178 176.492 176.094 0.366 0.000 1.112 27 V CA -0.627 61.810 62.300 0.229 0.000 0.917 27 V CB 1.692 33.676 31.823 0.268 0.000 1.018 27 V HN 1.118 nan 8.190 nan 0.000 0.426 28 M N 5.066 124.866 119.600 0.335 0.000 2.359 28 M HA 0.936 5.416 4.480 0.000 0.000 0.322 28 M C -0.825 175.714 176.300 0.398 0.000 1.166 28 M CA -0.093 55.400 55.300 0.322 0.000 1.067 28 M CB 1.528 34.219 32.600 0.152 0.000 1.523 28 M HN 0.794 nan 8.290 nan 0.000 0.467 29 Y N -0.840 119.564 120.300 0.173 0.000 2.765 29 Y HA 0.655 5.205 4.550 0.000 0.000 0.350 29 Y C -1.795 174.232 175.900 0.212 0.000 1.196 29 Y CA -1.241 56.958 58.100 0.164 0.000 1.119 29 Y CB 0.558 39.116 38.460 0.164 0.000 1.368 29 Y HN 1.045 nan 8.280 nan 0.000 0.463 30 N N 0.307 119.187 118.700 0.301 0.000 3.588 30 N HA 0.226 4.966 4.740 0.000 0.000 0.340 30 N C 0.057 175.735 175.510 0.281 0.000 1.609 30 N CA -0.513 52.701 53.050 0.273 0.000 0.811 30 N CB 0.330 38.736 38.487 -0.136 0.000 2.184 30 N HN 0.859 nan 8.380 nan 0.000 0.577 31 R N -1.067 119.513 120.500 0.133 0.000 2.293 31 R HA 0.048 4.388 4.340 0.000 0.000 0.219 31 R C 0.294 176.315 176.300 -0.465 0.000 1.091 31 R CA 1.448 57.455 56.100 -0.154 0.000 1.004 31 R CB -0.614 29.517 30.300 -0.281 0.000 0.865 31 R HN 0.549 nan 8.270 nan 0.000 0.469 32 H N -1.501 117.647 119.070 0.131 0.000 3.838 32 H HA 0.194 4.750 4.556 0.000 0.000 0.255 32 H C -0.143 175.249 175.328 0.108 0.000 1.074 32 H CA -0.516 55.592 56.048 0.099 0.000 1.143 32 H CB 0.323 30.126 29.762 0.068 0.000 1.479 32 H HN 0.057 nan 8.280 nan 0.000 0.644 33 L N 2.009 123.367 121.223 0.225 0.000 2.416 33 L HA 0.436 4.776 4.340 0.000 0.000 0.262 33 L C -0.013 176.993 176.870 0.226 0.000 1.093 33 L CA -0.081 54.877 54.840 0.196 0.000 0.801 33 L CB 1.133 43.285 42.059 0.156 0.000 1.191 33 L HN 0.169 nan 8.230 nan 0.000 0.459 34 N N 2.396 121.217 118.700 0.202 0.000 2.999 34 N HA 0.293 5.033 4.740 0.000 0.000 0.244 34 N C -1.920 173.693 175.510 0.172 0.000 1.106 34 N CA -0.495 52.673 53.050 0.198 0.000 1.018 34 N CB 1.061 39.627 38.487 0.131 0.000 1.600 34 N HN 0.509 nan 8.380 nan 0.000 0.621 35 R N 2.485 123.092 120.500 0.177 0.000 2.522 35 R HA 0.249 4.589 4.340 0.000 0.000 0.273 35 R C -0.777 175.601 176.300 0.130 0.000 1.133 35 R CA -0.535 55.658 56.100 0.156 0.000 0.969 35 R CB 1.292 31.674 30.300 0.137 0.000 1.235 35 R HN 0.527 nan 8.270 nan 0.000 0.433 36 K N 2.355 122.842 120.400 0.145 0.000 2.402 36 K HA 0.194 4.514 4.320 0.000 0.000 0.285 36 K C 0.759 177.440 176.600 0.136 0.000 1.054 36 K CA -0.110 56.267 56.287 0.151 0.000 1.001 36 K CB 0.532 33.127 32.500 0.158 0.000 0.946 36 K HN 0.407 nan 8.250 nan 0.000 0.473 37 V N 0.842 120.833 119.914 0.129 0.000 3.184 37 V HA 0.753 4.873 4.120 0.000 0.000 0.308 37 V C -1.305 174.953 176.094 0.274 0.000 1.243 37 V CA -1.007 61.345 62.300 0.085 0.000 1.058 37 V CB 1.263 33.058 31.823 -0.047 0.000 1.183 37 V HN 0.803 nan 8.190 nan 0.000 0.471 38 Y N -0.325 120.017 120.300 0.070 0.000 2.294 38 Y HA 0.720 5.270 4.550 0.000 0.000 0.316 38 Y C -0.898 175.099 175.900 0.161 0.000 1.265 38 Y CA -0.720 57.430 58.100 0.083 0.000 1.149 38 Y CB 0.164 38.670 38.460 0.077 0.000 1.293 38 Y HN 0.971 nan 8.280 nan 0.000 0.416 39 V N -0.659 119.345 119.914 0.150 0.000 3.513 39 V HA 0.626 4.746 4.120 0.000 0.000 0.297 39 V C -0.357 175.872 176.094 0.224 0.000 1.058 39 V CA -0.328 62.059 62.300 0.145 0.000 1.003 39 V CB 1.811 33.751 31.823 0.194 0.000 1.236 39 V HN 0.892 nan 8.190 nan 0.000 0.436 40 D N -0.819 119.718 120.400 0.227 0.000 2.175 40 D HA 0.380 5.020 4.640 0.000 0.000 0.248 40 D C 0.971 177.374 176.300 0.171 0.000 1.047 40 D CA -0.300 53.822 54.000 0.204 0.000 0.883 40 D CB 1.791 42.716 40.800 0.209 0.000 1.180 40 D HN 0.585 nan 8.370 nan 0.000 0.438 41 L N 2.938 124.231 121.223 0.117 0.000 1.955 41 L HA -0.168 4.172 4.340 0.000 0.000 0.213 41 L C 2.537 179.498 176.870 0.152 0.000 1.072 41 L CA 1.061 55.962 54.840 0.101 0.000 0.755 41 L CB -0.679 41.415 42.059 0.058 0.000 0.888 41 L HN 0.363 nan 8.230 nan 0.000 0.432 42 V N -0.087 119.899 119.914 0.120 0.000 2.332 42 V HA -0.297 3.823 4.120 0.000 0.000 0.248 42 V C 2.351 178.520 176.094 0.125 0.000 1.055 42 V CA 2.074 64.440 62.300 0.109 0.000 1.038 42 V CB -0.245 31.627 31.823 0.082 0.000 0.651 42 V HN 0.505 nan 8.190 nan 0.000 0.450 43 E N -0.541 119.743 120.200 0.140 0.000 2.007 43 E HA -0.243 4.107 4.350 0.000 0.000 0.194 43 E C 2.053 178.748 176.600 0.158 0.000 0.999 43 E CA 1.748 58.226 56.400 0.130 0.000 0.811 43 E CB -0.438 29.340 29.700 0.131 0.000 0.762 43 E HN 0.696 nan 8.360 nan 0.000 0.450 44 F N 2.470 122.460 119.950 0.067 0.000 2.154 44 F HA -0.271 4.256 4.527 0.000 0.000 0.301 44 F C 1.904 177.768 175.800 0.107 0.000 1.087 44 F CA 1.903 59.954 58.000 0.085 0.000 1.274 44 F CB -0.148 38.888 39.000 0.060 0.000 1.009 44 F HN -0.027 nan 8.300 nan 0.000 0.485 45 D N 0.321 120.899 120.400 0.297 0.000 2.095 45 D HA -0.215 4.425 4.640 0.000 0.000 0.192 45 D C 2.113 178.463 176.300 0.084 0.000 0.990 45 D CA 2.031 56.157 54.000 0.210 0.000 0.836 45 D CB -0.235 40.667 40.800 0.169 0.000 0.979 45 D HN 0.306 nan 8.370 nan 0.000 0.447 46 K N -0.220 120.214 120.400 0.057 0.000 2.103 46 K HA -0.091 4.229 4.320 0.000 0.000 0.207 46 K C 2.255 178.827 176.600 -0.048 0.000 1.048 46 K CA 0.960 57.256 56.287 0.015 0.000 0.930 46 K CB -0.146 32.370 32.500 0.026 0.000 0.716 46 K HN 0.069 nan 8.250 nan 0.000 0.444 47 V N 0.890 120.758 119.914 -0.076 0.000 2.237 47 V HA -0.242 3.878 4.120 0.000 0.000 0.245 47 V C 1.935 177.842 176.094 -0.312 0.000 1.046 47 V CA 1.790 63.983 62.300 -0.179 0.000 1.007 47 V CB -0.450 31.283 31.823 -0.151 0.000 0.638 47 V HN 0.228 nan 8.190 nan 0.000 0.445 48 F N 0.327 119.966 119.950 -0.518 0.000 2.451 48 F HA -0.071 4.456 4.527 0.000 0.000 0.299 48 F C 2.455 178.086 175.800 -0.282 0.000 1.101 48 F CA 0.917 58.589 58.000 -0.547 0.000 1.436 48 F CB -0.149 38.271 39.000 -0.967 0.000 1.074 48 F HN -0.055 nan 8.300 nan 0.000 0.553 49 R N 0.420 120.852 120.500 -0.115 0.000 2.082 49 R HA -0.185 4.155 4.340 0.000 0.000 0.234 49 R C 2.049 178.250 176.300 -0.164 0.000 1.136 49 R CA 2.013 58.067 56.100 -0.078 0.000 0.935 49 R CB -0.952 29.334 30.300 -0.023 0.000 0.842 49 R HN 0.331 nan 8.270 nan 0.000 0.430 50 Q N -0.450 119.233 119.800 -0.196 0.000 2.137 50 Q HA 0.134 4.474 4.340 0.000 0.000 0.198 50 Q C 2.017 177.862 176.000 -0.259 0.000 0.960 50 Q CA 1.376 57.080 55.803 -0.166 0.000 0.847 50 Q CB -0.295 28.383 28.738 -0.100 0.000 0.915 50 Q HN 0.356 nan 8.270 nan 0.000 0.448 51 A N 0.888 123.359 122.820 -0.580 0.000 1.883 51 A HA -0.178 4.142 4.320 0.000 0.000 0.217 51 A C 1.410 178.700 177.584 -0.490 0.000 1.186 51 A CA 1.655 53.296 52.037 -0.659 0.000 0.624 51 A CB -0.958 17.565 19.000 -0.796 0.000 0.822 51 A HN 0.531 nan 8.150 nan 0.000 0.444 52 S N -0.721 114.381 115.700 -0.996 0.000 3.711 52 S HA -0.268 4.202 4.470 0.000 0.000 0.625 52 S C 0.078 174.133 174.600 -0.908 0.000 2.458 52 S CA 1.403 58.879 58.200 -1.206 0.000 4.059 52 S CB -1.800 61.175 63.200 -0.375 0.000 0.257 52 S HN 1.718 nan 8.310 nan 0.000 0.974 53 I N -1.186 119.070 120.570 -0.524 0.000 2.925 53 I HA 0.670 4.840 4.170 0.000 0.000 0.296 53 I C 0.341 176.011 176.117 -0.745 0.000 1.413 53 I CA -0.522 60.523 61.300 -0.425 0.000 0.932 53 I CB 0.471 38.309 38.000 -0.269 0.000 1.873 53 I HN 0.666 nan 8.210 nan 0.000 0.619 54 H N -0.324 118.618 119.070 -0.213 0.000 3.049 54 H HA 0.283 4.839 4.556 0.000 0.000 0.212 54 H C -0.012 175.148 175.328 -0.280 0.000 0.894 54 H CA -0.059 55.819 56.048 -0.284 0.000 0.968 54 H CB 0.574 30.043 29.762 -0.489 0.000 1.271 54 H HN 0.382 nan 8.280 nan 0.000 0.531 55 H N 1.503 120.684 119.070 0.185 0.000 2.496 55 H HA 0.379 4.935 4.556 0.000 0.000 0.342 55 H C 0.218 175.644 175.328 0.163 0.000 1.170 55 H CA -0.570 55.592 56.048 0.190 0.000 1.274 55 H CB 2.083 32.039 29.762 0.322 0.000 1.538 55 H HN -0.149 nan 8.280 nan 0.000 0.542 56 V N 2.517 122.593 119.914 0.271 0.000 2.686 56 V HA 0.144 4.264 4.120 0.000 0.000 0.295 56 V C 0.278 176.500 176.094 0.212 0.000 1.057 56 V CA -0.353 62.055 62.300 0.179 0.000 1.012 56 V CB 0.827 32.711 31.823 0.101 0.000 1.006 56 V HN 0.449 nan 8.190 nan 0.000 0.477 57 I N 3.313 123.965 120.570 0.138 0.000 2.497 57 I HA 0.312 4.482 4.170 0.000 0.000 0.284 57 I C -0.237 175.869 176.117 -0.018 0.000 1.060 57 I CA -0.144 61.219 61.300 0.105 0.000 1.071 57 I CB 1.836 39.891 38.000 0.092 0.000 1.216 57 I HN 0.265 nan 8.210 nan 0.000 0.442 58 V N 6.720 126.617 119.914 -0.029 0.000 2.555 58 V HA 0.233 4.353 4.120 0.000 0.000 0.286 58 V C 0.271 176.285 176.094 -0.134 0.000 1.044 58 V CA -0.293 61.957 62.300 -0.082 0.000 1.026 58 V CB 0.972 32.759 31.823 -0.061 0.000 0.981 58 V HN 0.431 nan 8.190 nan 0.000 0.480 59 L N 4.885 125.990 121.223 -0.196 0.000 2.265 59 L HA 0.424 4.764 4.340 0.000 0.000 0.289 59 L C 0.409 177.167 176.870 -0.187 0.000 1.033 59 L CA -0.406 54.285 54.840 -0.248 0.000 0.814 59 L CB 1.023 42.855 42.059 -0.378 0.000 1.203 59 L HN 0.537 nan 8.230 nan 0.000 0.423 60 E N 5.305 125.402 120.200 -0.172 0.000 1.941 60 E HA 0.255 4.605 4.350 0.000 0.000 0.275 60 E C -0.297 176.207 176.600 -0.160 0.000 1.113 60 E CA -0.189 56.130 56.400 -0.134 0.000 0.878 60 E CB 0.554 30.191 29.700 -0.106 0.000 1.070 60 E HN 0.455 nan 8.360 nan 0.000 0.399 61 L N 3.638 124.794 121.223 -0.111 0.000 2.464 61 L HA 0.154 4.494 4.340 0.000 0.000 0.264 61 L C -1.143 175.736 176.870 0.015 0.000 1.199 61 L CA -1.725 53.083 54.840 -0.052 0.000 0.818 61 L CB -0.058 42.045 42.059 0.074 0.000 1.102 61 L HN 0.140 nan 8.230 nan 0.000 0.473 62 P HA -0.132 nan 4.420 nan 0.000 0.223 62 P C 0.377 177.713 177.300 0.060 0.000 1.144 62 P CA 1.019 64.166 63.100 0.079 0.000 0.783 62 P CB 0.088 31.869 31.700 0.135 0.000 0.771 63 D N -1.392 119.057 120.400 0.081 0.000 2.352 63 D HA 0.076 4.716 4.640 0.000 0.000 0.232 63 D C 1.711 178.028 176.300 0.027 0.000 1.055 63 D CA 0.984 55.009 54.000 0.042 0.000 0.891 63 D CB -0.776 40.057 40.800 0.054 0.000 0.897 63 D HN 0.128 nan 8.370 nan 0.000 0.529 64 G N 0.826 109.638 108.800 0.020 0.000 2.189 64 G HA2 -0.354 3.606 3.960 0.000 0.000 0.267 64 G HA3 -0.354 3.606 3.960 0.000 0.000 0.267 64 G C 0.240 175.139 174.900 -0.003 0.000 0.975 64 G CA 0.018 45.119 45.100 0.003 0.000 0.644 64 G HN 0.418 nan 8.290 nan 0.000 0.537 65 Q N 0.944 120.749 119.800 0.009 0.000 2.286 65 Q HA 0.436 4.776 4.340 0.000 0.000 0.267 65 Q C 0.407 176.390 176.000 -0.027 0.000 1.028 65 Q CA 0.543 56.346 55.803 0.001 0.000 0.901 65 Q CB 0.929 29.684 28.738 0.028 0.000 1.183 65 Q HN 0.581 nan 8.270 nan 0.000 0.392 66 S N 3.180 118.859 115.700 -0.035 0.000 2.466 66 S HA 0.420 4.890 4.470 0.000 0.000 0.313 66 S C -0.529 174.035 174.600 -0.059 0.000 1.078 66 S CA -0.817 57.352 58.200 -0.052 0.000 1.115 66 S CB 0.177 63.350 63.200 -0.045 0.000 1.006 66 S HN 0.326 nan 8.310 nan 0.000 0.487 67 L N 4.740 125.915 121.223 -0.080 0.000 2.275 67 L HA 0.481 4.821 4.340 0.000 0.000 0.288 67 L C -2.079 174.732 176.870 -0.100 0.000 1.046 67 L CA -2.042 52.745 54.840 -0.088 0.000 0.805 67 L CB 0.908 42.907 42.059 -0.099 0.000 1.193 67 L HN 0.414 nan 8.230 nan 0.000 0.426 68 P HA 0.095 nan 4.420 nan 0.000 0.237 68 P C -0.363 176.893 177.300 -0.074 0.000 1.788 68 P CA -0.335 62.725 63.100 -0.067 0.000 1.061 68 P CB -0.421 31.246 31.700 -0.056 0.000 1.967 69 T N 0.462 114.967 114.554 -0.081 0.000 2.902 69 T HA 0.705 5.055 4.350 0.000 0.000 0.280 69 T C 0.221 174.970 174.700 0.081 0.000 0.992 69 T CA -0.821 61.256 62.100 -0.038 0.000 1.015 69 T CB 1.216 70.027 68.868 -0.096 0.000 1.044 69 T HN 0.275 nan 8.240 nan 0.000 0.520 70 L N -1.341 120.005 121.223 0.205 0.000 2.526 70 L HA 0.664 5.004 4.340 0.000 0.000 0.263 70 L C -0.900 176.168 176.870 0.330 0.000 0.943 70 L CA -1.622 53.379 54.840 0.269 0.000 0.859 70 L CB 1.722 43.888 42.059 0.178 0.000 1.313 70 L HN 0.444 nan 8.230 nan 0.000 0.406 71 V N 3.363 123.494 119.914 0.363 0.000 2.441 71 V HA 0.057 4.177 4.120 0.000 0.000 0.279 71 V C 1.546 177.696 176.094 0.093 0.000 0.990 71 V CA 0.016 62.420 62.300 0.173 0.000 1.116 71 V CB 0.060 32.011 31.823 0.214 0.000 0.977 71 V HN 0.828 nan 8.190 nan 0.000 0.470 72 R N 2.778 123.310 120.500 0.054 0.000 2.236 72 R HA 0.095 4.435 4.340 0.000 0.000 0.208 72 R C 0.658 176.960 176.300 0.003 0.000 1.036 72 R CA 0.707 56.823 56.100 0.027 0.000 1.001 72 R CB 0.129 30.430 30.300 0.001 0.000 0.896 72 R HN 0.884 nan 8.270 nan 0.000 0.464 73 Q N -1.039 118.759 119.800 -0.003 0.000 2.666 73 Q HA 0.247 4.587 4.340 0.000 0.000 0.276 73 Q C -2.021 173.954 176.000 -0.041 0.000 0.952 73 Q CA -0.492 55.301 55.803 -0.015 0.000 0.850 73 Q CB 2.063 30.808 28.738 0.011 0.000 1.512 73 Q HN -0.104 nan 8.270 nan 0.000 0.395 74 V N 2.789 122.677 119.914 -0.044 0.000 2.638 74 V HA 0.415 4.535 4.120 0.000 0.000 0.306 74 V C -0.934 175.136 176.094 -0.041 0.000 1.052 74 V CA -0.980 61.275 62.300 -0.076 0.000 0.885 74 V CB 2.044 33.795 31.823 -0.119 0.000 0.999 74 V HN 0.678 nan 8.190 nan 0.000 0.424 75 N N 4.320 123.007 118.700 -0.023 0.000 2.555 75 N HA 0.383 5.123 4.740 0.000 0.000 0.244 75 N C -0.637 174.852 175.510 -0.034 0.000 1.114 75 N CA -0.331 52.707 53.050 -0.021 0.000 0.963 75 N CB 0.670 39.153 38.487 -0.007 0.000 1.276 75 N HN 0.465 nan 8.380 nan 0.000 0.510 76 L N 1.203 122.407 121.223 -0.031 0.000 2.410 76 L HA 0.094 4.434 4.340 0.000 0.000 0.273 76 L C 0.949 177.806 176.870 -0.022 0.000 1.144 76 L CA -0.151 54.674 54.840 -0.026 0.000 0.863 76 L CB -0.001 42.051 42.059 -0.012 0.000 1.140 76 L HN 0.338 nan 8.230 nan 0.000 0.463 77 D N 3.423 123.810 120.400 -0.022 0.000 2.348 77 D HA 0.101 4.741 4.640 0.000 0.000 0.253 77 D C 0.094 176.387 176.300 -0.013 0.000 1.161 77 D CA -0.259 53.730 54.000 -0.019 0.000 0.876 77 D CB 0.724 41.512 40.800 -0.020 0.000 1.160 77 D HN 0.175 nan 8.370 nan 0.000 0.459 78 K N 2.591 122.983 120.400 -0.013 0.000 2.143 78 K HA 0.183 4.503 4.320 0.000 0.000 0.239 78 K C 0.213 176.809 176.600 -0.008 0.000 1.048 78 K CA -0.402 55.879 56.287 -0.009 0.000 0.867 78 K CB 0.046 32.540 32.500 -0.011 0.000 1.088 78 K HN 0.687 nan 8.250 nan 0.000 0.510 79 R N 1.107 121.604 120.500 -0.005 0.000 2.873 79 R HA -0.218 4.122 4.340 0.000 0.000 0.281 79 R C -1.126 175.173 176.300 -0.002 0.000 0.933 79 R CA 0.675 56.772 56.100 -0.004 0.000 0.712 79 R CB -1.010 29.286 30.300 -0.006 0.000 1.780 79 R HN 0.774 nan 8.270 nan 0.000 0.488 80 R N 0.653 121.153 120.500 0.000 0.000 1.507 80 R HA -0.183 4.157 4.340 0.000 0.000 0.404 80 R C -0.391 175.911 176.300 0.004 0.000 1.291 80 R CA 1.167 57.269 56.100 0.003 0.000 1.082 80 R CB 0.020 30.322 30.300 0.003 0.000 3.235 80 R HN 0.706 nan 8.270 nan 0.000 0.491 81 R N 3.900 124.404 120.500 0.007 0.000 2.640 81 R HA 0.262 4.602 4.340 0.000 0.000 0.270 81 R C 0.064 176.370 176.300 0.010 0.000 1.024 81 R CA -0.062 56.043 56.100 0.009 0.000 1.085 81 R CB 0.800 31.110 30.300 0.016 0.000 0.963 81 R HN 0.659 nan 8.270 nan 0.000 0.426 82 R N 2.251 122.754 120.500 0.004 0.000 3.513 82 R HA 0.141 4.481 4.340 0.000 0.000 0.243 82 R C -2.996 173.290 176.300 -0.023 0.000 1.033 82 R CA -1.455 54.645 56.100 -0.000 0.000 1.083 82 R CB 1.850 32.148 30.300 -0.002 0.000 1.246 82 R HN 0.612 nan 8.270 nan 0.000 0.526 83 P HA 0.079 nan 4.420 nan 0.000 0.271 83 P C -0.493 176.740 177.300 -0.111 0.000 1.220 83 P CA 0.232 63.273 63.100 -0.099 0.000 0.768 83 P CB 1.178 32.778 31.700 -0.166 0.000 0.848 84 E N 1.083 121.229 120.200 -0.090 0.000 2.132 84 E HA -0.005 4.345 4.350 0.000 0.000 0.193 84 E C 0.517 177.085 176.600 -0.054 0.000 0.951 84 E CA 0.389 56.753 56.400 -0.060 0.000 0.843 84 E CB 0.289 29.975 29.700 -0.024 0.000 0.807 84 E HN 0.584 nan 8.360 nan 0.000 0.467 85 H N -0.492 118.477 119.070 -0.169 0.000 2.865 85 H HA 0.505 5.061 4.556 0.000 0.000 0.372 85 H C -1.578 173.594 175.328 -0.261 0.000 1.173 85 H CA -0.648 55.289 56.048 -0.185 0.000 1.147 85 H CB 1.924 31.611 29.762 -0.125 0.000 1.805 85 H HN -0.144 nan 8.280 nan 0.000 0.553 86 V N 3.296 122.692 119.914 -0.864 0.000 2.777 86 V HA 0.169 4.289 4.120 0.000 0.000 0.306 86 V C -0.706 174.975 176.094 -0.688 0.000 1.112 86 V CA -0.919 60.977 62.300 -0.674 0.000 0.917 86 V CB 2.098 33.411 31.823 -0.850 0.000 1.018 86 V HN 0.741 nan 8.190 nan 0.000 0.426 87 D N 2.354 122.528 120.400 -0.377 0.000 2.340 87 D HA 0.627 5.267 4.640 0.000 0.000 0.251 87 D C -0.906 175.107 176.300 -0.478 0.000 1.080 87 D CA 0.056 53.968 54.000 -0.147 0.000 0.971 87 D CB 1.691 42.606 40.800 0.193 0.000 1.137 87 D HN 0.398 nan 8.370 nan 0.000 0.475 88 F N 1.099 121.079 119.950 0.050 0.000 3.090 88 F HA 0.204 4.731 4.527 0.000 0.000 0.381 88 F C -0.512 175.179 175.800 -0.183 0.000 1.231 88 F CA -1.016 56.968 58.000 -0.027 0.000 1.177 88 F CB 1.007 40.002 39.000 -0.008 0.000 1.598 88 F HN 0.160 nan 8.300 nan 0.000 0.589 89 F N 4.484 124.327 119.950 -0.177 0.000 2.472 89 F HA 0.489 5.016 4.527 0.000 0.000 0.364 89 F C -0.128 175.606 175.800 -0.111 0.000 1.090 89 F CA -0.634 57.180 58.000 -0.309 0.000 1.188 89 F CB 0.556 39.421 39.000 -0.225 0.000 1.105 89 F HN -0.006 nan 8.300 nan 0.000 0.536 90 V N 7.674 127.234 119.914 -0.590 0.000 2.546 90 V HA 0.200 4.320 4.120 0.000 0.000 0.284 90 V C 0.447 176.108 176.094 -0.721 0.000 1.050 90 V CA -0.613 61.403 62.300 -0.474 0.000 0.981 90 V CB 1.109 32.775 31.823 -0.261 0.000 0.990 90 V HN 0.680 nan 8.190 nan 0.000 0.474 91 L N 2.990 123.967 121.223 -0.410 0.000 2.416 91 L HA 0.606 4.946 4.340 0.000 0.000 0.263 91 L C 0.798 177.566 176.870 -0.171 0.000 1.065 91 L CA -0.046 54.610 54.840 -0.306 0.000 0.798 91 L CB 1.845 43.815 42.059 -0.148 0.000 1.267 91 L HN 0.826 nan 8.230 nan 0.000 0.467 92 S N -0.928 114.713 115.700 -0.098 0.000 4.848 92 S HA 0.108 4.578 4.470 0.000 0.000 0.151 92 S C -0.275 174.313 174.600 -0.021 0.000 1.055 92 S CA 0.228 58.400 58.200 -0.047 0.000 1.208 92 S CB 0.380 63.566 63.200 -0.023 0.000 2.035 92 S HN 0.891 nan 8.310 nan 0.000 0.792 93 D N 0.665 121.064 120.400 -0.002 0.000 2.204 93 D HA 0.062 4.702 4.640 0.000 0.000 0.337 93 D C 0.091 176.403 176.300 0.020 0.000 1.054 93 D CA -0.096 53.908 54.000 0.007 0.000 0.869 93 D CB -0.436 40.368 40.800 0.007 0.000 1.548 93 D HN 0.349 nan 8.370 nan 0.000 0.530 94 E N 2.566 122.785 120.200 0.031 0.000 2.398 94 E HA 0.192 4.542 4.350 0.000 0.000 0.263 94 E C -2.144 174.488 176.600 0.053 0.000 1.046 94 E CA -1.691 54.736 56.400 0.045 0.000 0.908 94 E CB -0.139 29.598 29.700 0.061 0.000 0.963 94 E HN 0.092 nan 8.360 nan 0.000 0.431 95 P HA 0.055 nan 4.420 nan 0.000 0.269 95 P C -0.504 176.844 177.300 0.080 0.000 1.215 95 P CA -0.276 62.856 63.100 0.053 0.000 0.780 95 P CB 1.014 32.737 31.700 0.039 0.000 0.898 96 V N 1.677 121.644 119.914 0.089 0.000 2.808 96 V HA 0.258 4.378 4.120 0.000 0.000 0.308 96 V C -0.610 175.540 176.094 0.092 0.000 1.099 96 V CA -0.779 61.597 62.300 0.126 0.000 0.920 96 V CB 2.230 34.187 31.823 0.222 0.000 1.014 96 V HN 0.427 nan 8.190 nan 0.000 0.425 97 E N 5.799 126.042 120.200 0.071 0.000 2.374 97 E HA 0.774 5.124 4.350 0.000 0.000 0.260 97 E C -0.180 176.470 176.600 0.083 0.000 1.101 97 E CA 0.089 56.520 56.400 0.050 0.000 0.907 97 E CB 1.164 30.879 29.700 0.024 0.000 1.014 97 E HN 0.820 nan 8.360 nan 0.000 0.427 98 M N -1.196 118.454 119.600 0.084 0.000 2.958 98 M HA 0.299 4.779 4.480 0.000 0.000 0.265 98 M C -1.765 174.637 176.300 0.170 0.000 0.976 98 M CA -0.783 54.616 55.300 0.165 0.000 0.792 98 M CB 0.903 33.588 32.600 0.141 0.000 1.668 98 M HN 0.376 nan 8.290 nan 0.000 0.559 99 Y N 2.111 122.427 120.300 0.027 0.000 2.584 99 Y HA 0.476 5.026 4.550 0.000 0.000 0.351 99 Y C 0.604 176.605 175.900 0.168 0.000 1.030 99 Y CA -0.796 57.348 58.100 0.074 0.000 1.332 99 Y CB 0.635 39.125 38.460 0.050 0.000 1.148 99 Y HN 0.518 nan 8.280 nan 0.000 0.528 100 V N 3.320 123.373 119.914 0.232 0.000 2.567 100 V HA 0.516 4.636 4.120 0.000 0.000 0.289 100 V C -2.520 173.656 176.094 0.136 0.000 1.049 100 V CA -3.046 59.374 62.300 0.200 0.000 0.969 100 V CB 1.135 33.001 31.823 0.072 0.000 0.995 100 V HN 0.414 nan 8.190 nan 0.000 0.471 101 P HA 0.310 nan 4.420 nan 0.000 0.272 101 P C -0.793 176.441 177.300 -0.111 0.000 1.248 101 P CA -0.092 62.853 63.100 -0.259 0.000 0.799 101 P CB 0.278 31.795 31.700 -0.305 0.000 0.997 102 L N 0.458 121.566 121.223 -0.192 0.000 2.611 102 L HA 0.309 4.649 4.340 0.000 0.000 0.263 102 L C 0.021 176.551 176.870 -0.566 0.000 0.969 102 L CA -0.320 54.300 54.840 -0.368 0.000 0.894 102 L CB 1.568 43.314 42.059 -0.522 0.000 1.229 102 L HN 0.203 nan 8.230 nan 0.000 0.416 103 R N 3.324 123.603 120.500 -0.369 0.000 2.296 103 R HA 0.320 4.660 4.340 0.000 0.000 0.327 103 R C -0.926 175.196 176.300 -0.298 0.000 1.137 103 R CA -0.482 55.401 56.100 -0.361 0.000 1.020 103 R CB 0.246 30.226 30.300 -0.534 0.000 1.110 103 R HN 0.255 nan 8.270 nan 0.000 0.499 104 F N 2.031 121.963 119.950 -0.029 0.000 2.533 104 F HA 0.084 4.611 4.527 0.000 0.000 0.378 104 F C 0.816 176.602 175.800 -0.024 0.000 1.070 104 F CA -0.206 57.787 58.000 -0.012 0.000 1.172 104 F CB 0.509 39.503 39.000 -0.010 0.000 1.085 104 F HN 0.076 nan 8.300 nan 0.000 0.552 105 V N 3.811 123.800 119.914 0.124 0.000 2.540 105 V HA 0.964 5.084 4.120 0.000 0.000 0.302 105 V C -0.209 175.925 176.094 0.067 0.000 1.035 105 V CA 0.171 62.512 62.300 0.068 0.000 0.873 105 V CB 1.160 33.003 31.823 0.032 0.000 0.992 105 V HN 1.076 nan 8.190 nan 0.000 0.428 106 G N 3.583 112.412 108.800 0.048 0.000 2.334 106 G HA2 0.254 4.214 3.960 0.000 0.000 0.566 106 G HA3 0.254 4.214 3.960 0.000 0.000 0.566 106 G C -0.450 174.466 174.900 0.028 0.000 1.413 106 G CA -0.230 44.892 45.100 0.037 0.000 0.993 106 G HN 1.665 nan 8.290 nan 0.000 0.642 107 T N 0.342 114.907 114.554 0.019 0.000 3.029 107 T HA 0.662 5.012 4.350 0.000 0.000 0.346 107 T C -2.216 172.489 174.700 0.008 0.000 1.211 107 T CA -1.477 60.630 62.100 0.011 0.000 1.009 107 T CB 1.242 70.114 68.868 0.007 0.000 1.084 107 T HN 0.412 nan 8.240 nan 0.000 0.536 108 P HA 0.227 nan 4.420 nan 0.000 0.267 108 P C 0.995 178.294 177.300 -0.002 0.000 1.200 108 P CA -0.301 62.800 63.100 0.001 0.000 0.772 108 P CB 0.418 32.112 31.700 -0.010 0.000 0.855 109 A N 3.146 125.966 122.820 0.000 0.000 2.125 109 A HA -0.073 4.247 4.320 0.000 0.000 0.219 109 A C 2.245 179.826 177.584 -0.004 0.000 1.156 109 A CA 1.916 53.953 52.037 -0.000 0.000 0.671 109 A CB -1.476 17.526 19.000 0.002 0.000 0.794 109 A HN 0.658 nan 8.150 nan 0.000 0.459 110 G N -0.445 108.350 108.800 -0.008 0.000 2.421 110 G HA2 -0.119 3.841 3.960 0.000 0.000 0.216 110 G HA3 -0.119 3.841 3.960 0.000 0.000 0.216 110 G C 1.434 176.327 174.900 -0.013 0.000 1.171 110 G CA 1.175 46.267 45.100 -0.012 0.000 0.775 110 G HN 0.321 nan 8.290 nan 0.000 0.543 111 V N 0.634 120.540 119.914 -0.013 0.000 2.594 111 V HA -0.140 3.980 4.120 0.000 0.000 0.253 111 V C 2.879 178.969 176.094 -0.008 0.000 1.069 111 V CA 1.663 63.956 62.300 -0.012 0.000 1.082 111 V CB -0.463 31.353 31.823 -0.012 0.000 0.680 111 V HN 0.314 nan 8.190 nan 0.000 0.469 112 R N 0.626 121.122 120.500 -0.006 0.000 2.070 112 R HA -0.047 4.293 4.340 0.000 0.000 0.233 112 R C 2.044 178.341 176.300 -0.004 0.000 1.137 112 R CA 1.543 57.641 56.100 -0.004 0.000 0.945 112 R CB -0.538 29.761 30.300 -0.002 0.000 0.845 112 R HN 0.478 nan 8.270 nan 0.000 0.430 113 A N 0.803 123.620 122.820 -0.004 0.000 2.268 113 A HA 0.246 4.566 4.320 0.000 0.000 0.221 113 A C 0.504 178.085 177.584 -0.005 0.000 1.287 113 A CA 0.566 52.601 52.037 -0.004 0.000 0.902 113 A CB -0.578 18.420 19.000 -0.004 0.000 0.877 113 A HN 0.489 nan 8.150 nan 0.000 0.487 114 G N -1.290 107.506 108.800 -0.007 0.000 2.587 114 G HA2 0.260 4.220 3.960 0.000 0.000 0.245 114 G HA3 0.260 4.220 3.960 0.000 0.000 0.245 114 G C 0.262 175.156 174.900 -0.010 0.000 0.959 114 G CA 0.185 45.280 45.100 -0.008 0.000 1.268 114 G HN 1.465 nan 8.290 nan 0.000 0.448 115 G N -1.185 107.607 108.800 -0.013 0.000 2.949 115 G HA2 0.911 4.871 3.960 0.000 0.000 0.285 115 G HA3 0.911 4.871 3.960 0.000 0.000 0.285 115 G C -0.828 174.058 174.900 -0.022 0.000 1.395 115 G CA -0.183 44.907 45.100 -0.017 0.000 0.901 115 G HN 1.234 nan 8.290 nan 0.000 0.519 116 V N 0.515 120.412 119.914 -0.028 0.000 2.495 116 V HA 0.332 4.452 4.120 0.000 0.000 0.298 116 V C -0.209 175.855 176.094 -0.050 0.000 1.031 116 V CA -0.677 61.602 62.300 -0.035 0.000 0.871 116 V CB 1.665 33.468 31.823 -0.033 0.000 0.988 116 V HN 0.660 nan 8.190 nan 0.000 0.432 117 L N 5.174 126.363 121.223 -0.056 0.000 2.451 117 L HA 0.236 4.576 4.340 0.000 0.000 0.272 117 L C 0.532 177.336 176.870 -0.111 0.000 1.258 117 L CA 0.786 55.576 54.840 -0.083 0.000 1.132 117 L CB -0.523 41.492 42.059 -0.073 0.000 1.361 117 L HN 0.625 nan 8.230 nan 0.000 0.438 118 Q N 3.753 123.482 119.800 -0.118 0.000 2.340 118 Q HA 0.254 4.594 4.340 0.000 0.000 0.249 118 Q C -0.417 175.450 176.000 -0.222 0.000 0.957 118 Q CA 0.173 55.897 55.803 -0.132 0.000 0.882 118 Q CB 1.175 29.853 28.738 -0.100 0.000 1.235 118 Q HN 0.773 nan 8.270 nan 0.000 0.439 119 E N 2.325 122.395 120.200 -0.217 0.000 2.378 119 E HA 0.221 4.571 4.350 0.000 0.000 0.282 119 E C -0.170 176.338 176.600 -0.154 0.000 0.910 119 E CA -0.468 55.732 56.400 -0.332 0.000 0.816 119 E CB 0.614 30.044 29.700 -0.450 0.000 1.359 119 E HN 0.240 nan 8.360 nan 0.000 0.397 120 I N 1.100 121.621 120.570 -0.082 0.000 3.062 120 I HA -0.023 4.147 4.170 0.000 0.000 0.217 120 I C 0.747 176.882 176.117 0.030 0.000 1.045 120 I CA 0.462 61.756 61.300 -0.011 0.000 1.415 120 I CB -1.287 36.765 38.000 0.086 0.000 1.269 120 I HN 0.638 nan 8.210 nan 0.000 0.414 121 H N 2.019 121.161 119.070 0.122 0.000 3.232 121 H HA 0.152 4.708 4.556 0.000 0.000 0.254 121 H C 0.808 176.311 175.328 0.291 0.000 1.213 121 H CA 0.149 56.303 56.048 0.176 0.000 1.503 121 H CB -0.158 29.686 29.762 0.136 0.000 1.563 121 H HN 0.117 nan 8.280 nan 0.000 0.490 122 R N 1.921 122.614 120.500 0.321 0.000 2.339 122 R HA 0.016 4.356 4.340 0.000 0.000 0.199 122 R C -0.392 176.046 176.300 0.230 0.000 1.018 122 R CA 0.526 56.833 56.100 0.345 0.000 1.036 122 R CB -0.105 30.336 30.300 0.235 0.000 0.899 122 R HN 0.712 nan 8.270 nan 0.000 0.473 123 D N -0.411 120.155 120.400 0.276 0.000 2.685 123 D HA 0.204 4.844 4.640 0.000 0.000 0.236 123 D C -0.698 175.753 176.300 0.253 0.000 1.233 123 D CA -0.836 53.322 54.000 0.263 0.000 0.760 123 D CB 0.673 41.743 40.800 0.449 0.000 1.410 123 D HN 0.048 nan 8.370 nan 0.000 0.439 124 I N -1.651 118.981 120.570 0.103 0.000 2.533 124 I HA 0.553 4.723 4.170 0.000 0.000 0.290 124 I C -0.991 174.989 176.117 -0.230 0.000 1.056 124 I CA -1.364 59.889 61.300 -0.079 0.000 1.057 124 I CB 2.022 39.977 38.000 -0.076 0.000 1.240 124 I HN 0.485 nan 8.210 nan 0.000 0.423 125 L N 7.537 128.432 121.223 -0.547 0.000 2.410 125 L HA 0.608 4.948 4.340 0.000 0.000 0.273 125 L C -0.547 176.202 176.870 -0.201 0.000 1.152 125 L CA -0.242 54.311 54.840 -0.478 0.000 0.855 125 L CB 1.031 42.688 42.059 -0.670 0.000 1.129 125 L HN 0.699 nan 8.230 nan 0.000 0.463 126 V N 1.499 121.354 119.914 -0.097 0.000 2.891 126 V HA 0.419 4.539 4.120 0.000 0.000 0.304 126 V C -0.610 175.473 176.094 -0.017 0.000 1.171 126 V CA -1.309 60.958 62.300 -0.054 0.000 0.943 126 V CB 1.526 33.323 31.823 -0.042 0.000 1.037 126 V HN 0.711 nan 8.190 nan 0.000 0.427 127 K N 2.401 122.794 120.400 -0.013 0.000 2.451 127 K HA 0.676 4.996 4.320 0.000 0.000 0.280 127 K C -0.769 175.837 176.600 0.010 0.000 1.020 127 K CA 0.487 56.777 56.287 0.006 0.000 1.008 127 K CB 0.947 33.449 32.500 0.003 0.000 0.917 127 K HN 1.358 nan 8.250 nan 0.000 0.478 128 V N 2.681 122.609 119.914 0.024 0.000 3.036 128 V HA 0.285 4.405 4.120 0.000 0.000 0.288 128 V C -1.070 175.043 176.094 0.031 0.000 1.407 128 V CA -0.633 61.680 62.300 0.022 0.000 0.983 128 V CB 2.074 33.908 31.823 0.019 0.000 1.128 128 V HN 0.901 nan 8.190 nan 0.000 0.439 129 S N 5.449 121.163 115.700 0.022 0.000 2.572 129 S HA 0.378 4.848 4.470 0.000 0.000 0.279 129 S C -1.591 173.024 174.600 0.025 0.000 1.341 129 S CA -0.186 58.028 58.200 0.023 0.000 1.043 129 S CB 1.412 64.620 63.200 0.013 0.000 0.887 129 S HN 0.744 nan 8.310 nan 0.000 0.516 130 P HA -0.053 nan 4.420 nan 0.000 0.218 130 P C 1.157 178.465 177.300 0.014 0.000 1.148 130 P CA 0.996 64.110 63.100 0.023 0.000 0.822 130 P CB 0.134 31.840 31.700 0.010 0.000 0.784 131 R N -0.730 119.774 120.500 0.007 0.000 2.081 131 R HA -0.019 4.321 4.340 0.000 0.000 0.235 131 R C 0.724 177.025 176.300 0.001 0.000 1.131 131 R CA 0.774 56.874 56.100 0.000 0.000 0.960 131 R CB -1.343 28.954 30.300 -0.004 0.000 0.856 131 R HN 0.249 nan 8.270 nan 0.000 0.436 132 N N 1.436 120.137 118.700 0.003 0.000 2.438 132 N HA 0.013 4.753 4.740 0.000 0.000 0.267 132 N C -0.379 175.138 175.510 0.011 0.000 1.222 132 N CA 0.622 53.672 53.050 -0.001 0.000 0.930 132 N CB 0.641 39.126 38.487 -0.004 0.000 1.083 132 N HN 0.188 nan 8.380 nan 0.000 0.476 133 I N 3.258 123.833 120.570 0.008 0.000 2.926 133 I HA 0.150 4.320 4.170 0.000 0.000 0.295 133 I C -2.085 174.048 176.117 0.026 0.000 1.463 133 I CA -1.434 59.887 61.300 0.035 0.000 0.892 133 I CB 1.034 39.062 38.000 0.048 0.000 1.874 133 I HN 0.130 nan 8.210 nan 0.000 0.620 134 P HA 0.139 nan 4.420 nan 0.000 0.270 134 P C 0.455 177.756 177.300 0.001 0.000 1.242 134 P CA 0.142 63.206 63.100 -0.061 0.000 0.768 134 P CB 0.947 32.589 31.700 -0.096 0.000 0.820 135 E N 2.053 122.268 120.200 0.025 0.000 2.273 135 E HA -0.097 4.253 4.350 0.000 0.000 0.198 135 E C 0.444 177.241 176.600 0.329 0.000 1.002 135 E CA 1.158 57.709 56.400 0.252 0.000 0.828 135 E CB -0.293 29.568 29.700 0.268 0.000 0.747 135 E HN 0.661 nan 8.360 nan 0.000 0.491 136 F N -2.732 117.223 119.950 0.008 0.000 3.265 136 F HA 0.462 4.989 4.527 0.000 0.000 0.328 136 F C -1.876 173.886 175.800 -0.063 0.000 1.117 136 F CA -1.443 56.524 58.000 -0.056 0.000 0.850 136 F CB 0.808 39.762 39.000 -0.077 0.000 1.470 136 F HN -0.356 nan 8.300 nan 0.000 0.473 137 I N 1.129 121.776 120.570 0.128 0.000 2.569 137 I HA 0.312 4.482 4.170 0.000 0.000 0.290 137 I C -0.783 175.417 176.117 0.139 0.000 1.088 137 I CA -0.584 60.713 61.300 -0.005 0.000 1.047 137 I CB 2.048 40.021 38.000 -0.044 0.000 1.237 137 I HN 0.550 nan 8.210 nan 0.000 0.421 138 E N 4.186 124.446 120.200 0.100 0.000 2.376 138 E HA 0.280 4.630 4.350 0.000 0.000 0.266 138 E C -0.975 175.644 176.600 0.032 0.000 1.009 138 E CA -0.121 56.353 56.400 0.124 0.000 0.902 138 E CB 1.051 30.811 29.700 0.099 0.000 0.972 138 E HN 0.264 nan 8.360 nan 0.000 0.439 139 V N 3.846 123.766 119.914 0.010 0.000 2.357 139 V HA 0.019 4.139 4.120 0.000 0.000 0.284 139 V C 0.244 176.384 176.094 0.077 0.000 1.018 139 V CA -0.746 61.569 62.300 0.025 0.000 0.841 139 V CB 1.349 33.168 31.823 -0.007 0.000 0.991 139 V HN 0.685 nan 8.190 nan 0.000 0.437 140 D N 3.185 123.627 120.400 0.070 0.000 2.504 140 D HA -0.048 4.592 4.640 0.000 0.000 0.243 140 D C 0.541 176.883 176.300 0.071 0.000 1.203 140 D CA -0.173 53.864 54.000 0.062 0.000 0.847 140 D CB 0.355 41.182 40.800 0.045 0.000 0.973 140 D HN 0.285 nan 8.370 nan 0.000 0.490 141 V N 0.291 120.267 119.914 0.103 0.000 2.434 141 V HA 0.146 4.266 4.120 0.000 0.000 0.281 141 V C 0.322 176.451 176.094 0.058 0.000 1.005 141 V CA 0.826 63.179 62.300 0.089 0.000 1.089 141 V CB 0.332 32.230 31.823 0.126 0.000 0.978 141 V HN 0.385 nan 8.190 nan 0.000 0.474 142 S N 4.003 119.726 115.700 0.038 0.000 3.324 142 S HA 0.163 4.633 4.470 0.000 0.000 0.229 142 S C 1.467 176.078 174.600 0.019 0.000 1.043 142 S CA 0.281 58.498 58.200 0.027 0.000 1.107 142 S CB -0.190 63.026 63.200 0.028 0.000 1.057 142 S HN 0.863 nan 8.310 nan 0.000 0.418 143 G N 2.269 111.081 108.800 0.021 0.000 2.776 143 G HA2 0.129 4.089 3.960 0.000 0.000 0.209 143 G HA3 0.129 4.089 3.960 0.000 0.000 0.209 143 G C 0.273 175.181 174.900 0.014 0.000 1.145 143 G CA 0.307 45.417 45.100 0.017 0.000 0.791 143 G HN 0.293 nan 8.290 nan 0.000 0.530 144 L N 1.459 122.689 121.223 0.011 0.000 2.456 144 L HA 0.319 4.659 4.340 0.000 0.000 0.277 144 L C 0.356 177.224 176.870 -0.003 0.000 1.124 144 L CA -0.086 54.755 54.840 0.003 0.000 0.880 144 L CB 0.324 42.379 42.059 -0.006 0.000 1.192 144 L HN 0.174 nan 8.230 nan 0.000 0.463 145 E N 3.716 123.916 120.200 -0.001 0.000 2.267 145 E HA 0.398 4.748 4.350 0.000 0.000 0.258 145 E C 0.044 176.639 176.600 -0.007 0.000 1.074 145 E CA -0.751 55.648 56.400 -0.002 0.000 0.915 145 E CB 1.057 30.758 29.700 0.002 0.000 1.186 145 E HN 0.397 nan 8.360 nan 0.000 0.439 146 I N -0.229 120.337 120.570 -0.007 0.000 2.845 146 I HA 0.236 4.406 4.170 0.000 0.000 0.296 146 I C 1.068 177.181 176.117 -0.006 0.000 1.216 146 I CA 0.716 62.010 61.300 -0.010 0.000 1.438 146 I CB -0.254 37.741 38.000 -0.008 0.000 1.342 146 I HN 0.712 nan 8.210 nan 0.000 0.577 147 G N 3.348 112.143 108.800 -0.008 0.000 2.205 147 G HA2 -0.258 3.702 3.960 0.000 0.000 0.261 147 G HA3 -0.258 3.702 3.960 0.000 0.000 0.261 147 G C -0.146 174.755 174.900 0.001 0.000 0.980 147 G CA 0.477 45.575 45.100 -0.003 0.000 0.632 147 G HN 0.814 nan 8.290 nan 0.000 0.533 148 D N 0.155 120.553 120.400 -0.003 0.000 2.466 148 D HA 0.782 5.422 4.640 0.000 0.000 0.262 148 D C 0.518 176.804 176.300 -0.024 0.000 1.177 148 D CA 0.367 54.367 54.000 0.001 0.000 1.035 148 D CB 1.223 42.026 40.800 0.005 0.000 1.105 148 D HN 0.235 nan 8.370 nan 0.000 0.551 149 S N -0.844 114.833 115.700 -0.038 0.000 2.615 149 S HA 0.551 5.021 4.470 0.000 0.000 0.269 149 S C -1.537 172.944 174.600 -0.200 0.000 1.161 149 S CA -0.775 57.344 58.200 -0.134 0.000 0.817 149 S CB 1.200 64.285 63.200 -0.191 0.000 1.131 149 S HN 0.389 nan 8.310 nan 0.000 0.467 150 L N 1.627 122.674 121.223 -0.294 0.000 2.386 150 L HA 0.708 5.048 4.340 0.000 0.000 0.271 150 L C -1.452 175.208 176.870 -0.351 0.000 0.993 150 L CA -0.390 54.326 54.840 -0.208 0.000 0.819 150 L CB 1.485 43.522 42.059 -0.036 0.000 1.294 150 L HN 0.841 nan 8.230 nan 0.000 0.414 151 H N 2.083 121.170 119.070 0.028 0.000 2.754 151 H HA 0.531 5.087 4.556 0.000 0.000 0.352 151 H C 0.554 175.880 175.328 -0.004 0.000 1.213 151 H CA -0.087 55.968 56.048 0.012 0.000 1.244 151 H CB 1.677 31.442 29.762 0.005 0.000 1.843 151 H HN 0.658 nan 8.280 nan 0.000 0.587 152 A N 0.276 123.157 122.820 0.103 0.000 2.014 152 A HA -0.126 4.194 4.320 0.000 0.000 0.218 152 A C 1.894 179.492 177.584 0.024 0.000 1.163 152 A CA 1.456 53.502 52.037 0.015 0.000 0.652 152 A CB -0.901 18.069 19.000 -0.050 0.000 0.808 152 A HN 0.660 nan 8.150 nan 0.000 0.449 153 S N -0.638 115.090 115.700 0.046 0.000 2.603 153 S HA -0.014 4.456 4.470 0.000 0.000 0.229 153 S C 0.107 174.726 174.600 0.031 0.000 0.972 153 S CA 0.909 59.122 58.200 0.021 0.000 0.935 153 S CB -0.142 63.057 63.200 -0.001 0.000 0.769 153 S HN 0.445 nan 8.310 nan 0.000 0.536 154 D N 0.813 121.246 120.400 0.055 0.000 2.535 154 D HA 0.358 4.998 4.640 0.000 0.000 0.229 154 D C -0.164 176.160 176.300 0.040 0.000 1.238 154 D CA -0.192 53.840 54.000 0.053 0.000 0.824 154 D CB 0.279 41.129 40.800 0.085 0.000 1.045 154 D HN 0.379 nan 8.370 nan 0.000 0.500 155 L N 0.795 122.033 121.223 0.026 0.000 2.395 155 L HA 0.262 4.602 4.340 0.000 0.000 0.269 155 L C 0.832 177.705 176.870 0.005 0.000 1.133 155 L CA -0.456 54.392 54.840 0.014 0.000 0.812 155 L CB 1.051 43.109 42.059 -0.002 0.000 1.125 155 L HN -0.245 nan 8.230 nan 0.000 0.452 156 K N 3.146 123.546 120.400 0.001 0.000 2.263 156 K HA 0.374 4.694 4.320 0.000 0.000 0.282 156 K C -1.318 175.271 176.600 -0.019 0.000 1.089 156 K CA -0.642 55.642 56.287 -0.006 0.000 0.907 156 K CB 0.432 32.931 32.500 -0.003 0.000 1.148 156 K HN 0.326 nan 8.250 nan 0.000 0.470 157 L N 6.977 128.188 121.223 -0.020 0.000 2.275 157 L HA 0.402 4.742 4.340 0.000 0.000 0.288 157 L C -1.727 175.124 176.870 -0.031 0.000 1.046 157 L CA -1.708 53.116 54.840 -0.027 0.000 0.805 157 L CB 0.709 42.754 42.059 -0.024 0.000 1.193 157 L HN 0.665 nan 8.230 nan 0.000 0.426 158 P HA 0.286 nan 4.420 nan 0.000 0.272 158 P C -2.628 174.651 177.300 -0.035 0.000 1.240 158 P CA -1.302 61.770 63.100 -0.047 0.000 0.791 158 P CB -0.300 31.360 31.700 -0.066 0.000 0.978 159 P HA 0.110 nan 4.420 nan 0.000 0.267 159 P C 0.867 178.154 177.300 -0.022 0.000 1.200 159 P CA 0.958 64.043 63.100 -0.025 0.000 0.772 159 P CB -0.101 31.584 31.700 -0.025 0.000 0.855 160 G N 0.116 108.907 108.800 -0.016 0.000 2.179 160 G HA2 -0.141 3.819 3.960 0.000 0.000 0.257 160 G HA3 -0.141 3.819 3.960 0.000 0.000 0.257 160 G C -0.107 174.786 174.900 -0.010 0.000 1.010 160 G CA 0.119 45.212 45.100 -0.012 0.000 0.736 160 G HN 0.525 nan 8.290 nan 0.000 0.513 161 V N -0.532 119.374 119.914 -0.014 0.000 3.078 161 V HA 0.831 4.951 4.120 0.000 0.000 0.311 161 V C -0.182 175.903 176.094 -0.016 0.000 1.138 161 V CA -0.377 61.914 62.300 -0.014 0.000 1.007 161 V CB 2.201 34.013 31.823 -0.019 0.000 1.045 161 V HN 0.719 nan 8.190 nan 0.000 0.432 162 E N 2.421 122.611 120.200 -0.016 0.000 2.383 162 E HA 0.649 4.999 4.350 0.000 0.000 0.275 162 E C -0.961 175.622 176.600 -0.028 0.000 0.918 162 E CA -1.117 55.271 56.400 -0.020 0.000 0.764 162 E CB 2.239 31.930 29.700 -0.015 0.000 1.252 162 E HN 0.693 nan 8.360 nan 0.000 0.449 163 L N 0.103 121.305 121.223 -0.034 0.000 2.433 163 L HA 0.607 4.947 4.340 0.000 0.000 0.284 163 L C 0.293 177.133 176.870 -0.050 0.000 1.120 163 L CA -0.692 54.119 54.840 -0.049 0.000 0.879 163 L CB 0.451 42.480 42.059 -0.051 0.000 1.232 163 L HN 0.701 nan 8.230 nan 0.000 0.454 164 A N 5.053 127.839 122.820 -0.058 0.000 2.958 164 A HA 0.495 4.815 4.320 0.000 0.000 0.247 164 A C 0.526 178.069 177.584 -0.067 0.000 1.679 164 A CA 0.319 52.325 52.037 -0.052 0.000 1.345 164 A CB -0.922 18.050 19.000 -0.047 0.000 1.013 164 A HN 0.864 nan 8.150 nan 0.000 0.641 165 V N -3.542 116.333 119.914 -0.064 0.000 3.112 165 V HA 0.771 4.891 4.120 0.000 0.000 0.310 165 V C 0.010 176.076 176.094 -0.045 0.000 1.364 165 V CA -0.418 61.842 62.300 -0.067 0.000 1.058 165 V CB 1.148 32.905 31.823 -0.110 0.000 1.079 165 V HN 0.600 nan 8.190 nan 0.000 0.463 166 S N 1.116 116.793 115.700 -0.037 0.000 2.528 166 S HA 0.441 4.911 4.470 0.000 0.000 0.277 166 S C -2.013 172.570 174.600 -0.028 0.000 1.297 166 S CA -0.813 57.373 58.200 -0.023 0.000 1.052 166 S CB 0.575 63.771 63.200 -0.006 0.000 0.917 166 S HN 0.894 nan 8.310 nan 0.000 0.492 167 P HA 0.275 nan 4.420 nan 0.000 0.225 167 P C -0.138 177.152 177.300 -0.017 0.000 1.768 167 P CA 0.363 63.451 63.100 -0.020 0.000 0.943 167 P CB -0.025 31.663 31.700 -0.019 0.000 1.936 168 E N -0.814 119.383 120.200 -0.005 0.000 2.228 168 E HA 0.009 4.359 4.350 0.000 0.000 0.170 168 E C 0.084 176.730 176.600 0.077 0.000 0.895 168 E CA 0.018 56.418 56.400 0.001 0.000 1.342 168 E CB -0.496 29.187 29.700 -0.029 0.000 2.091 168 E HN 0.054 nan 8.360 nan 0.000 0.754 169 E N 1.130 121.356 120.200 0.043 0.000 2.436 169 E HA 0.140 4.490 4.350 0.000 0.000 0.262 169 E C -0.101 176.550 176.600 0.085 0.000 1.063 169 E CA 0.707 57.132 56.400 0.043 0.000 0.944 169 E CB 0.624 30.269 29.700 -0.092 0.000 0.950 169 E HN 0.237 nan 8.360 nan 0.000 0.444 170 T N 1.420 116.046 114.554 0.120 0.000 2.849 170 T HA 0.282 4.632 4.350 0.000 0.000 0.284 170 T C 0.991 175.747 174.700 0.093 0.000 1.004 170 T CA -0.669 61.465 62.100 0.056 0.000 1.021 170 T CB 0.655 69.552 68.868 0.049 0.000 1.013 170 T HN 0.397 nan 8.240 nan 0.000 0.527 171 I N -0.009 120.586 120.570 0.042 0.000 4.197 171 I HA 0.500 4.670 4.170 0.000 0.000 0.307 171 I C 1.077 177.250 176.117 0.094 0.000 1.236 171 I CA 0.169 61.559 61.300 0.150 0.000 1.321 171 I CB -0.524 37.564 38.000 0.148 0.000 1.309 171 I HN 0.957 nan 8.210 nan 0.000 0.450 172 A N 0.254 123.050 122.820 -0.041 0.000 2.438 172 A HA 0.876 5.196 4.320 0.000 0.000 0.301 172 A C -1.591 175.915 177.584 -0.130 0.000 1.101 172 A CA 0.237 52.188 52.037 -0.144 0.000 0.621 172 A CB 0.907 19.722 19.000 -0.309 0.000 1.350 172 A HN 0.281 nan 8.150 nan 0.000 0.496 173 A N -1.657 121.083 122.820 -0.133 0.000 2.506 173 A HA 0.753 5.073 4.320 0.000 0.000 0.305 173 A C -1.871 175.662 177.584 -0.086 0.000 1.166 173 A CA 0.119 52.098 52.037 -0.097 0.000 0.638 173 A CB 0.559 19.515 19.000 -0.074 0.000 1.336 173 A HN 1.868 nan 8.150 nan 0.000 0.493 174 V N 1.488 121.367 119.914 -0.059 0.000 2.501 174 V HA 0.478 4.598 4.120 0.000 0.000 0.277 174 V C -0.106 175.967 176.094 -0.035 0.000 1.004 174 V CA -0.283 61.989 62.300 -0.048 0.000 0.862 174 V CB 0.746 32.546 31.823 -0.038 0.000 1.035 174 V HN 1.307 nan 8.190 nan 0.000 0.448 175 V N 3.550 123.443 119.914 -0.036 0.000 2.997 175 V HA 0.776 4.896 4.120 0.000 0.000 0.311 175 V C -2.273 173.808 176.094 -0.022 0.000 1.066 175 V CA -2.037 60.247 62.300 -0.026 0.000 1.039 175 V CB 1.342 33.149 31.823 -0.026 0.000 1.081 175 V HN 0.597 nan 8.190 nan 0.000 0.467 176 P HA 0.501 nan 4.420 nan 0.000 0.281 176 P C -2.500 174.792 177.300 -0.013 0.000 1.281 176 P CA -1.643 61.449 63.100 -0.013 0.000 0.811 176 P CB -0.140 31.554 31.700 -0.010 0.000 1.154 177 P HA 0.080 nan 4.420 nan 0.000 0.327 177 P C -0.157 177.138 177.300 -0.009 0.000 1.342 177 P CA 0.339 63.433 63.100 -0.010 0.000 0.761 177 P CB 0.262 31.957 31.700 -0.009 0.000 1.675 178 E N -3.375 116.821 120.200 -0.007 0.000 2.925 178 E HA 0.085 4.435 4.350 0.000 0.000 0.109 178 E C -0.238 176.359 176.600 -0.005 0.000 0.832 178 E CA -0.252 56.145 56.400 -0.006 0.000 1.502 178 E CB -1.127 28.569 29.700 -0.007 0.000 0.930 178 E HN 0.082 nan 8.360 nan 0.000 0.374 179 D N 1.350 121.747 120.400 -0.005 0.000 2.006 179 D HA -0.025 4.615 4.640 0.000 0.000 0.304 179 D C 1.971 178.269 176.300 -0.003 0.000 1.101 179 D CA 1.840 55.837 54.000 -0.004 0.000 0.903 179 D CB 0.303 41.101 40.800 -0.004 0.000 1.058 179 D HN 0.037 nan 8.370 nan 0.000 0.361 180 V N -0.679 119.233 119.914 -0.003 0.000 2.332 180 V HA -0.128 3.992 4.120 0.000 0.000 0.248 180 V C 2.065 178.157 176.094 -0.002 0.000 1.055 180 V CA 1.753 64.052 62.300 -0.002 0.000 1.038 180 V CB -0.839 30.982 31.823 -0.002 0.000 0.651 180 V HN 0.278 nan 8.190 nan 0.000 0.450 181 E N 1.036 121.234 120.200 -0.002 0.000 2.097 181 E HA -0.229 4.121 4.350 0.000 0.000 0.196 181 E C 2.254 178.853 176.600 -0.002 0.000 1.000 181 E CA 2.057 58.455 56.400 -0.002 0.000 0.804 181 E CB -0.267 29.432 29.700 -0.002 0.000 0.740 181 E HN 0.726 nan 8.360 nan 0.000 0.454 182 K N 0.274 120.672 120.400 -0.003 0.000 2.044 182 K HA 0.020 4.340 4.320 0.000 0.000 0.204 182 K C 2.482 179.081 176.600 -0.002 0.000 1.049 182 K CA 0.495 56.780 56.287 -0.002 0.000 0.945 182 K CB -0.148 32.350 32.500 -0.003 0.000 0.724 182 K HN 0.062 nan 8.250 nan 0.000 0.440 183 L N 0.843 122.064 121.223 -0.002 0.000 2.012 183 L HA -0.232 4.108 4.340 0.000 0.000 0.210 183 L C 2.661 179.530 176.870 -0.002 0.000 1.073 183 L CA 1.418 56.256 54.840 -0.002 0.000 0.748 183 L CB -0.679 41.379 42.059 -0.002 0.000 0.891 183 L HN 0.237 nan 8.230 nan 0.000 0.431 184 A N -0.101 122.718 122.820 -0.002 0.000 1.873 184 A HA -0.252 4.068 4.320 0.000 0.000 0.215 184 A C 2.177 179.760 177.584 -0.001 0.000 1.186 184 A CA 1.913 53.949 52.037 -0.001 0.000 0.616 184 A CB -0.478 18.521 19.000 -0.001 0.000 0.823 184 A HN 0.417 nan 8.150 nan 0.000 0.442 185 E N 0.345 120.544 120.200 -0.001 0.000 2.047 185 E HA -0.166 4.184 4.350 0.000 0.000 0.191 185 E C 1.836 178.435 176.600 -0.001 0.000 0.987 185 E CA 1.836 58.235 56.400 -0.001 0.000 0.799 185 E CB -0.335 29.364 29.700 -0.001 0.000 0.752 185 E HN 0.697 nan 8.360 nan 0.000 0.449 186 E N -0.101 120.099 120.200 -0.001 0.000 2.106 186 E HA -0.120 4.230 4.350 0.000 0.000 0.192 186 E C 2.026 178.625 176.600 -0.001 0.000 0.984 186 E CA 0.883 57.282 56.400 -0.001 0.000 0.806 186 E CB -0.213 29.486 29.700 -0.001 0.000 0.750 186 E HN 0.394 nan 8.360 nan 0.000 0.458 187 A N 1.172 123.991 122.820 -0.001 0.000 1.972 187 A HA -0.109 4.211 4.320 0.000 0.000 0.219 187 A C 2.260 179.843 177.584 -0.001 0.000 1.169 187 A CA 1.765 53.802 52.037 -0.001 0.000 0.635 187 A CB -0.360 18.639 19.000 -0.001 0.000 0.810 187 A HN 0.295 nan 8.150 nan 0.000 0.446 188 A N -1.047 121.772 122.820 -0.001 0.000 1.997 188 A HA 0.522 4.842 4.320 0.000 0.000 0.212 188 A C 2.199 179.783 177.584 -0.000 0.000 1.178 188 A CA 1.095 53.132 52.037 -0.001 0.000 0.698 188 A CB -0.540 18.459 19.000 -0.001 0.000 0.842 188 A HN 0.952 nan 8.150 nan 0.000 0.458 189 A N -0.173 122.647 122.820 -0.001 0.000 2.235 189 A HA 0.209 4.529 4.320 0.000 0.000 0.208 189 A C 0.782 178.366 177.584 -0.000 0.000 1.172 189 A CA 0.306 52.343 52.037 -0.000 0.000 0.786 189 A CB -0.148 18.852 19.000 -0.000 0.000 0.804 189 A HN 0.607 nan 8.150 nan 0.000 0.479 190 E N 0.000 120.200 120.200 -0.000 0.000 2.725 190 E HA 0.000 4.350 4.350 0.000 0.000 0.291 190 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 190 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 190 E HN 0.000 nan 8.360 nan 0.000 0.440