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 2bpi_1_A DATA FIRST_RESID 1 DATA SEQUENCE VITLPKLKYA LNALSPHISE ETLNFHYNKH HAGYVNKLNT LIKDTPFAEK DATA SEQUENCE SLLDIVKESS GAIFNNAAQI WNHTFYWDSM GPDCGGEPHG EIKEKIQEDF DATA SEQUENCE GSFNNFKEQF SNILCGHFGS GWGWLALNNN NKLVILQTHD AGNPIKDNTG DATA SEQUENCE IPILTCDIWE HAYYIDYRND RASYVKAWWN LVNWNFANEN LKKAMQK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.114 176.094 0.033 0.000 1.182 1 V CA 0.000 62.320 62.300 0.033 0.000 1.235 1 V CB 0.000 31.836 31.823 0.022 0.000 1.184 2 I N 3.779 124.372 120.570 0.038 0.000 2.638 2 I HA 0.602 4.770 4.170 -0.002 0.000 0.286 2 I C 1.011 177.139 176.117 0.018 0.000 1.088 2 I CA 0.839 62.163 61.300 0.040 0.000 1.397 2 I CB 1.724 39.757 38.000 0.055 0.000 1.414 2 I HN 1.053 nan 8.210 nan 0.000 0.566 3 T N 3.810 118.371 114.554 0.012 0.000 2.924 3 T HA 0.527 4.876 4.350 -0.002 0.000 0.291 3 T C -0.600 174.074 174.700 -0.044 0.000 1.045 3 T CA -0.914 61.175 62.100 -0.017 0.000 1.015 3 T CB 1.574 70.436 68.868 -0.011 0.000 1.103 3 T HN 0.310 nan 8.240 nan 0.000 0.496 4 L N 3.039 124.201 121.223 -0.101 0.000 2.295 4 L HA 0.474 4.813 4.340 -0.002 0.000 0.288 4 L C -2.421 174.401 176.870 -0.081 0.000 1.079 4 L CA -1.880 52.847 54.840 -0.189 0.000 0.830 4 L CB -0.274 41.586 42.059 -0.333 0.000 1.200 4 L HN 0.495 nan 8.230 nan 0.000 0.438 5 P HA 0.133 nan 4.420 nan 0.000 0.268 5 P C -1.059 176.266 177.300 0.042 0.000 1.204 5 P CA -0.337 62.774 63.100 0.019 0.000 0.768 5 P CB 0.228 31.955 31.700 0.046 0.000 0.842 6 K N 3.185 123.578 120.400 -0.012 0.000 2.518 6 K HA 0.083 4.402 4.320 -0.002 0.000 0.276 6 K C -0.132 176.330 176.600 -0.231 0.000 0.974 6 K CA -0.396 55.844 56.287 -0.078 0.000 0.986 6 K CB 0.111 32.546 32.500 -0.108 0.000 0.901 6 K HN 0.310 nan 8.250 nan 0.000 0.497 7 L N 2.233 123.144 121.223 -0.520 0.000 2.483 7 L HA -0.027 4.312 4.340 -0.002 0.000 0.276 7 L C 1.268 177.742 176.870 -0.660 0.000 1.213 7 L CA 0.066 54.401 54.840 -0.843 0.000 0.843 7 L CB 0.277 41.592 42.059 -1.239 0.000 1.107 7 L HN 0.757 nan 8.230 nan 0.000 0.487 8 K N 1.396 121.334 120.400 -0.771 0.000 2.505 8 K HA 0.047 4.366 4.320 -0.002 0.000 0.192 8 K C -1.051 175.409 176.600 -0.233 0.000 1.025 8 K CA 0.344 56.401 56.287 -0.384 0.000 1.086 8 K CB 0.087 32.482 32.500 -0.175 0.000 0.840 8 K HN 0.469 nan 8.250 nan 0.000 0.514 9 Y N -4.750 115.431 120.300 -0.199 0.000 2.853 9 Y HA 0.635 5.183 4.550 -0.002 0.000 0.326 9 Y C -0.766 175.013 175.900 -0.203 0.000 1.384 9 Y CA -2.202 55.795 58.100 -0.171 0.000 1.077 9 Y CB 0.325 38.695 38.460 -0.149 0.000 1.395 9 Y HN -0.263 nan 8.280 nan 0.000 0.451 10 A N 1.283 124.160 122.820 0.096 0.000 2.304 10 A HA 0.416 4.734 4.320 -0.002 0.000 0.271 10 A C 0.924 178.514 177.584 0.009 0.000 1.091 10 A CA -0.623 51.410 52.037 -0.007 0.000 0.812 10 A CB 0.133 19.129 19.000 -0.007 0.000 1.056 10 A HN 0.998 nan 8.150 nan 0.000 0.489 11 L N 0.580 121.763 121.223 -0.067 0.000 2.081 11 L HA -0.182 4.157 4.340 -0.002 0.000 0.212 11 L C 1.800 178.670 176.870 -0.000 0.000 1.080 11 L CA 1.959 56.759 54.840 -0.068 0.000 0.754 11 L CB -0.335 41.682 42.059 -0.069 0.000 0.893 11 L HN 1.001 nan 8.230 nan 0.000 0.433 12 N N -0.355 118.347 118.700 0.004 0.000 2.235 12 N HA 0.023 4.762 4.740 -0.002 0.000 0.209 12 N C 1.149 176.659 175.510 -0.000 0.000 1.122 12 N CA 0.650 53.707 53.050 0.012 0.000 0.845 12 N CB 0.242 38.729 38.487 0.001 0.000 1.004 12 N HN 0.091 nan 8.380 nan 0.000 0.499 13 A N 0.482 123.301 122.820 -0.003 0.000 2.066 13 A HA 0.115 4.434 4.320 -0.002 0.000 0.218 13 A C 1.963 179.474 177.584 -0.122 0.000 1.157 13 A CA 0.576 52.574 52.037 -0.065 0.000 0.670 13 A CB -0.389 18.568 19.000 -0.071 0.000 0.804 13 A HN 0.323 nan 8.150 nan 0.000 0.453 14 L N 0.613 121.780 121.223 -0.094 0.000 2.567 14 L HA 0.068 4.407 4.340 -0.002 0.000 0.225 14 L C 1.087 177.998 176.870 0.069 0.000 1.119 14 L CA 0.146 54.970 54.840 -0.027 0.000 0.871 14 L CB -0.364 41.695 42.059 0.000 0.000 1.036 14 L HN 0.369 nan 8.230 nan 0.000 0.459 15 S N 0.413 116.123 115.700 0.015 0.000 2.584 15 S HA 0.165 4.634 4.470 -0.002 0.000 0.270 15 S C -1.364 173.117 174.600 -0.198 0.000 1.346 15 S CA -0.976 57.198 58.200 -0.044 0.000 1.018 15 S CB 0.232 63.419 63.200 -0.020 0.000 0.899 15 S HN 0.035 nan 8.310 nan 0.000 0.542 16 P HA 0.025 nan 4.420 nan 0.000 0.245 16 P C 0.741 177.948 177.300 -0.156 0.000 1.212 16 P CA 0.566 63.528 63.100 -0.231 0.000 0.774 16 P CB -0.142 31.437 31.700 -0.202 0.000 0.999 17 H N 0.438 119.591 119.070 0.139 0.000 2.326 17 H HA 0.110 4.665 4.556 -0.002 0.000 0.301 17 H C 1.049 176.599 175.328 0.371 0.000 1.081 17 H CA 0.809 56.997 56.048 0.233 0.000 1.334 17 H CB -0.086 29.755 29.762 0.131 0.000 1.385 17 H HN 0.214 nan 8.280 nan 0.000 0.504 18 I N 2.103 122.913 120.570 0.401 0.000 2.418 18 I HA 0.085 4.254 4.170 -0.002 0.000 0.287 18 I C 0.355 176.636 176.117 0.273 0.000 1.008 18 I CA -0.645 60.914 61.300 0.432 0.000 1.104 18 I CB 1.870 40.182 38.000 0.521 0.000 1.264 18 I HN 0.099 nan 8.210 nan 0.000 0.438 19 S N 3.831 119.665 115.700 0.223 0.000 2.608 19 S HA 0.102 4.570 4.470 -0.002 0.000 0.261 19 S C 1.016 175.709 174.600 0.156 0.000 1.314 19 S CA -0.229 58.051 58.200 0.135 0.000 0.992 19 S CB 1.319 64.571 63.200 0.086 0.000 0.935 19 S HN 0.790 nan 8.310 nan 0.000 0.564 20 E N 0.110 120.371 120.200 0.102 0.000 2.204 20 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 20 E C 1.879 178.551 176.600 0.120 0.000 0.989 20 E CA 1.119 57.572 56.400 0.089 0.000 0.824 20 E CB -0.135 29.591 29.700 0.044 0.000 0.756 20 E HN 0.864 nan 8.360 nan 0.000 0.477 21 E N -0.296 119.993 120.200 0.148 0.000 2.047 21 E HA -0.154 4.195 4.350 -0.002 0.000 0.191 21 E C 1.827 178.637 176.600 0.350 0.000 0.987 21 E CA 1.627 58.158 56.400 0.218 0.000 0.799 21 E CB 0.032 29.865 29.700 0.222 0.000 0.752 21 E HN 0.161 nan 8.360 nan 0.000 0.449 22 T N 1.637 116.392 114.554 0.337 0.000 2.635 22 T HA -0.192 4.157 4.350 -0.002 0.000 0.267 22 T C 1.919 176.929 174.700 0.517 0.000 1.040 22 T CA 1.381 63.741 62.100 0.433 0.000 1.156 22 T CB -0.351 68.771 68.868 0.424 0.000 0.863 22 T HN 0.141 nan 8.240 nan 0.000 0.430 23 L N 1.187 122.660 121.223 0.417 0.000 2.081 23 L HA -0.167 4.172 4.340 -0.002 0.000 0.212 23 L C 2.590 179.612 176.870 0.252 0.000 1.080 23 L CA 1.338 56.380 54.840 0.338 0.000 0.754 23 L CB -0.502 41.635 42.059 0.130 0.000 0.893 23 L HN 0.411 nan 8.230 nan 0.000 0.433 24 N N -0.541 118.260 118.700 0.168 0.000 2.058 24 N HA -0.220 4.519 4.740 -0.002 0.000 0.191 24 N C 1.976 177.475 175.510 -0.018 0.000 1.037 24 N CA 1.466 54.523 53.050 0.012 0.000 0.848 24 N CB -0.061 38.345 38.487 -0.135 0.000 1.021 24 N HN 0.144 nan 8.380 nan 0.000 0.422 25 F N 0.443 120.490 119.950 0.162 0.000 2.113 25 F HA -0.087 4.439 4.527 -0.002 0.000 0.297 25 F C 2.604 178.568 175.800 0.273 0.000 1.103 25 F CA 1.262 59.340 58.000 0.130 0.000 1.248 25 F CB -0.939 38.130 39.000 0.115 0.000 0.999 25 F HN 0.222 nan 8.300 nan 0.000 0.475 26 H N -2.007 117.391 119.070 0.547 0.000 2.290 26 H HA -0.276 4.278 4.556 -0.002 0.000 0.298 26 H C 2.244 177.944 175.328 0.620 0.000 1.087 26 H CA 1.932 58.352 56.048 0.619 0.000 1.291 26 H CB -0.212 30.036 29.762 0.810 0.000 1.369 26 H HN 0.293 nan 8.280 nan 0.000 0.492 27 Y N 1.012 121.630 120.300 0.529 0.000 2.153 27 Y HA -0.089 4.460 4.550 -0.002 0.000 0.289 27 Y C 2.022 177.986 175.900 0.107 0.000 1.119 27 Y CA 1.881 60.141 58.100 0.265 0.000 1.116 27 Y CB -0.250 38.046 38.460 -0.274 0.000 1.004 27 Y HN 0.217 nan 8.280 nan 0.000 0.501 28 N N -0.686 118.021 118.700 0.012 0.000 2.354 28 N HA -0.103 4.636 4.740 -0.002 0.000 0.179 28 N C 1.314 176.718 175.510 -0.177 0.000 1.021 28 N CA 0.797 53.753 53.050 -0.156 0.000 0.887 28 N CB 0.144 38.578 38.487 -0.089 0.000 0.974 28 N HN 0.152 nan 8.380 nan 0.000 0.437 29 K N -0.028 120.295 120.400 -0.127 0.000 2.218 29 K HA 0.154 4.473 4.320 -0.002 0.000 0.214 29 K C 1.720 178.141 176.600 -0.299 0.000 1.033 29 K CA 0.801 56.960 56.287 -0.213 0.000 0.949 29 K CB -0.942 31.431 32.500 -0.211 0.000 0.993 29 K HN 0.186 nan 8.250 nan 0.000 0.464 30 H N 0.647 119.622 119.070 -0.160 0.000 2.267 30 H HA -0.127 4.428 4.556 -0.002 0.000 0.297 30 H C 2.271 177.359 175.328 -0.400 0.000 1.080 30 H CA 1.930 57.737 56.048 -0.401 0.000 1.278 30 H CB -0.386 29.091 29.762 -0.475 0.000 1.365 30 H HN 0.442 nan 8.280 nan 0.000 0.489 31 H N 0.215 119.222 119.070 -0.105 0.000 2.326 31 H HA -0.043 4.512 4.556 -0.002 0.000 0.301 31 H C 2.289 177.549 175.328 -0.113 0.000 1.081 31 H CA 0.812 56.831 56.048 -0.048 0.000 1.334 31 H CB 0.257 30.087 29.762 0.113 0.000 1.385 31 H HN 0.336 nan 8.280 nan 0.000 0.504 32 A N 0.505 123.197 122.820 -0.214 0.000 1.908 32 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 32 A C 2.620 180.112 177.584 -0.153 0.000 1.181 32 A CA 1.554 53.440 52.037 -0.252 0.000 0.627 32 A CB -1.358 17.470 19.000 -0.288 0.000 0.818 32 A HN 0.619 nan 8.150 nan 0.000 0.445 33 G N -1.387 107.292 108.800 -0.201 0.000 2.440 33 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.218 33 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.218 33 G C 1.411 176.227 174.900 -0.141 0.000 1.154 33 G CA 1.284 46.252 45.100 -0.220 0.000 0.767 33 G HN 0.539 nan 8.290 nan 0.000 0.552 34 Y N 0.635 120.927 120.300 -0.012 0.000 2.207 34 Y HA -0.088 4.461 4.550 -0.002 0.000 0.287 34 Y C 3.002 178.910 175.900 0.013 0.000 1.156 34 Y CA 0.553 58.662 58.100 0.016 0.000 1.182 34 Y CB -0.910 37.580 38.460 0.050 0.000 0.979 34 Y HN 0.055 nan 8.280 nan 0.000 0.521 35 V N 0.661 120.652 119.914 0.127 0.000 2.237 35 V HA -0.331 3.788 4.120 -0.002 0.000 0.245 35 V C 1.767 177.876 176.094 0.025 0.000 1.046 35 V CA 2.344 64.672 62.300 0.046 0.000 1.007 35 V CB -0.888 30.909 31.823 -0.044 0.000 0.638 35 V HN 0.490 nan 8.190 nan 0.000 0.445 36 N N 0.072 118.767 118.700 -0.009 0.000 2.137 36 N HA -0.258 4.481 4.740 -0.002 0.000 0.190 36 N C 1.823 177.342 175.510 0.014 0.000 1.017 36 N CA 1.259 54.303 53.050 -0.011 0.000 0.859 36 N CB -0.196 38.269 38.487 -0.036 0.000 1.002 36 N HN 0.292 nan 8.380 nan 0.000 0.428 37 K N 0.992 121.411 120.400 0.033 0.000 2.167 37 K HA 0.053 4.372 4.320 -0.002 0.000 0.203 37 K C 1.729 178.369 176.600 0.066 0.000 1.052 37 K CA 0.371 56.689 56.287 0.052 0.000 0.956 37 K CB -0.226 32.317 32.500 0.073 0.000 0.735 37 K HN 0.068 nan 8.250 nan 0.000 0.451 38 L N 0.796 122.064 121.223 0.074 0.000 2.109 38 L HA -0.061 4.278 4.340 -0.002 0.000 0.207 38 L C 1.427 178.329 176.870 0.054 0.000 1.086 38 L CA 1.604 56.481 54.840 0.061 0.000 0.760 38 L CB -0.537 41.556 42.059 0.057 0.000 0.910 38 L HN 0.184 nan 8.230 nan 0.000 0.437 39 N N -0.767 117.962 118.700 0.047 0.000 2.120 39 N HA -0.161 4.578 4.740 -0.002 0.000 0.188 39 N C 1.668 177.205 175.510 0.046 0.000 1.024 39 N CA 1.987 55.062 53.050 0.043 0.000 0.852 39 N CB -0.472 38.032 38.487 0.028 0.000 1.003 39 N HN 0.411 nan 8.380 nan 0.000 0.424 40 T N 1.844 116.423 114.554 0.041 0.000 2.821 40 T HA 0.035 4.383 4.350 -0.002 0.000 0.267 40 T C 2.149 176.881 174.700 0.053 0.000 1.046 40 T CA 0.551 62.676 62.100 0.040 0.000 1.139 40 T CB -0.119 68.769 68.868 0.032 0.000 0.871 40 T HN 0.144 nan 8.240 nan 0.000 0.454 41 L N 0.884 122.143 121.223 0.061 0.000 2.093 41 L HA 0.065 4.404 4.340 -0.002 0.000 0.208 41 L C 2.430 179.359 176.870 0.098 0.000 1.085 41 L CA 1.139 56.024 54.840 0.074 0.000 0.755 41 L CB -0.545 41.557 42.059 0.072 0.000 0.904 41 L HN 0.387 nan 8.230 nan 0.000 0.435 42 I N -3.982 116.650 120.570 0.103 0.000 3.427 42 I HA -0.030 4.139 4.170 -0.002 0.000 0.288 42 I C 2.250 178.434 176.117 0.112 0.000 1.249 42 I CA 0.296 61.684 61.300 0.146 0.000 1.421 42 I CB -0.218 37.882 38.000 0.167 0.000 1.086 42 I HN 0.057 nan 8.210 nan 0.000 0.448 43 K N 1.554 122.002 120.400 0.079 0.000 2.063 43 K HA -0.282 4.037 4.320 -0.002 0.000 0.225 43 K C 0.145 176.777 176.600 0.053 0.000 0.954 43 K CA 2.500 58.822 56.287 0.058 0.000 0.988 43 K CB -0.236 32.292 32.500 0.045 0.000 0.842 43 K HN 0.433 nan 8.250 nan 0.000 0.475 44 D N 0.357 120.787 120.400 0.051 0.000 2.460 44 D HA 0.164 4.803 4.640 -0.002 0.000 0.268 44 D C -0.942 175.381 176.300 0.039 0.000 1.153 44 D CA 0.108 54.131 54.000 0.037 0.000 0.929 44 D CB 1.040 41.857 40.800 0.029 0.000 1.015 44 D HN 0.425 nan 8.370 nan 0.000 0.502 45 T N -2.253 112.325 114.554 0.041 0.000 2.802 45 T HA 0.339 4.688 4.350 -0.002 0.000 0.311 45 T C -2.215 172.462 174.700 -0.037 0.000 1.405 45 T CA -1.178 60.937 62.100 0.025 0.000 1.016 45 T CB 2.074 71.011 68.868 0.116 0.000 1.352 45 T HN -0.224 nan 8.240 nan 0.000 0.498 46 P HA -0.057 nan 4.420 nan 0.000 0.218 46 P C 0.919 178.057 177.300 -0.271 0.000 1.146 46 P CA 1.218 64.145 63.100 -0.289 0.000 0.820 46 P CB -0.216 31.183 31.700 -0.502 0.000 0.778 47 F N -0.291 119.676 119.950 0.029 0.000 2.789 47 F HA 0.271 4.797 4.527 -0.002 0.000 0.300 47 F C 2.405 178.225 175.800 0.033 0.000 1.132 47 F CA 0.214 58.234 58.000 0.033 0.000 1.404 47 F CB -1.206 37.819 39.000 0.041 0.000 1.114 47 F HN -0.104 nan 8.300 nan 0.000 0.584 48 A N -0.076 122.839 122.820 0.158 0.000 2.131 48 A HA -0.158 4.161 4.320 -0.002 0.000 0.220 48 A C 1.741 179.380 177.584 0.091 0.000 1.158 48 A CA 1.670 53.775 52.037 0.112 0.000 0.665 48 A CB -0.508 18.535 19.000 0.071 0.000 0.795 48 A HN 0.464 nan 8.150 nan 0.000 0.460 49 E N -1.206 119.048 120.200 0.089 0.000 2.676 49 E HA 0.098 4.447 4.350 -0.002 0.000 0.222 49 E C -0.340 176.310 176.600 0.083 0.000 0.968 49 E CA -0.277 56.165 56.400 0.070 0.000 1.090 49 E CB 0.561 30.288 29.700 0.045 0.000 1.066 49 E HN 0.225 nan 8.360 nan 0.000 0.496 50 K N 1.244 121.717 120.400 0.122 0.000 2.087 50 K HA 0.284 4.603 4.320 -0.002 0.000 0.255 50 K C 0.361 177.029 176.600 0.114 0.000 0.988 50 K CA -0.268 56.096 56.287 0.130 0.000 0.915 50 K CB 1.487 34.107 32.500 0.200 0.000 1.043 50 K HN 0.043 nan 8.250 nan 0.000 0.457 51 S N 1.014 116.774 115.700 0.100 0.000 2.603 51 S HA 0.110 4.579 4.470 -0.002 0.000 0.268 51 S C 1.577 176.236 174.600 0.098 0.000 1.317 51 S CA -0.730 57.529 58.200 0.098 0.000 1.012 51 S CB 0.562 63.819 63.200 0.096 0.000 0.926 51 S HN 0.602 nan 8.310 nan 0.000 0.539 52 L N 0.837 122.130 121.223 0.116 0.000 2.010 52 L HA -0.181 4.158 4.340 -0.002 0.000 0.219 52 L C 2.393 179.314 176.870 0.084 0.000 1.077 52 L CA 1.914 56.830 54.840 0.126 0.000 0.773 52 L CB -0.621 41.569 42.059 0.218 0.000 0.892 52 L HN 0.825 nan 8.230 nan 0.000 0.436 53 L N -0.611 120.670 121.223 0.097 0.000 2.083 53 L HA -0.272 4.067 4.340 -0.002 0.000 0.209 53 L C 2.272 179.117 176.870 -0.041 0.000 1.083 53 L CA 1.365 56.187 54.840 -0.030 0.000 0.752 53 L CB -0.410 41.655 42.059 0.010 0.000 0.899 53 L HN 0.338 nan 8.230 nan 0.000 0.433 54 D N -0.090 120.324 120.400 0.023 0.000 2.097 54 D HA -0.157 4.482 4.640 -0.002 0.000 0.197 54 D C 2.251 178.579 176.300 0.047 0.000 0.984 54 D CA 1.363 55.391 54.000 0.047 0.000 0.826 54 D CB -0.052 40.801 40.800 0.088 0.000 0.973 54 D HN 0.331 nan 8.370 nan 0.000 0.460 55 I N 0.735 121.318 120.570 0.021 0.000 2.208 55 I HA -0.246 3.923 4.170 -0.002 0.000 0.245 55 I C 2.514 178.564 176.117 -0.112 0.000 1.097 55 I CA 0.647 61.873 61.300 -0.125 0.000 1.363 55 I CB -0.441 37.464 38.000 -0.159 0.000 1.051 55 I HN -0.115 nan 8.210 nan 0.000 0.413 56 V N 1.096 120.963 119.914 -0.077 0.000 2.332 56 V HA -0.297 3.822 4.120 -0.002 0.000 0.248 56 V C 2.403 178.545 176.094 0.079 0.000 1.055 56 V CA 2.010 64.275 62.300 -0.058 0.000 1.038 56 V CB -0.662 31.013 31.823 -0.247 0.000 0.651 56 V HN 0.421 nan 8.190 nan 0.000 0.450 57 K N -0.784 119.607 120.400 -0.015 0.000 2.228 57 K HA -0.055 4.264 4.320 -0.002 0.000 0.202 57 K C 1.951 178.553 176.600 0.004 0.000 1.051 57 K CA 0.985 57.259 56.287 -0.022 0.000 0.960 57 K CB 0.032 32.505 32.500 -0.045 0.000 0.743 57 K HN 0.493 nan 8.250 nan 0.000 0.458 58 E N 0.092 120.316 120.200 0.040 0.000 2.447 58 E HA 0.010 4.359 4.350 -0.002 0.000 0.204 58 E C 0.134 176.801 176.600 0.112 0.000 0.977 58 E CA -0.125 56.337 56.400 0.105 0.000 0.950 58 E CB 0.820 30.665 29.700 0.242 0.000 0.975 58 E HN 0.160 nan 8.360 nan 0.000 0.496 59 S N -0.384 115.305 115.700 -0.019 0.000 2.758 59 S HA 0.630 5.098 4.470 -0.002 0.000 0.292 59 S C 0.139 174.727 174.600 -0.021 0.000 1.131 59 S CA -0.412 57.745 58.200 -0.072 0.000 0.997 59 S CB 1.882 64.825 63.200 -0.429 0.000 1.111 59 S HN 0.066 nan 8.310 nan 0.000 0.552 60 S N -0.971 114.739 115.700 0.017 0.000 2.840 60 S HA 0.907 5.376 4.470 -0.002 0.000 0.307 60 S C 0.674 175.336 174.600 0.104 0.000 1.180 60 S CA -0.264 57.941 58.200 0.009 0.000 0.846 60 S CB 0.325 63.494 63.200 -0.050 0.000 1.233 60 S HN 2.478 nan 8.310 nan 0.000 0.548 61 G N 1.001 109.863 108.800 0.104 0.000 2.569 61 G HA2 0.078 4.036 3.960 -0.002 0.000 0.259 61 G HA3 0.078 4.036 3.960 -0.002 0.000 0.259 61 G C 1.033 176.022 174.900 0.149 0.000 1.263 61 G CA 0.782 45.951 45.100 0.116 0.000 0.928 61 G HN 1.898 nan 8.290 nan 0.000 0.572 62 A N -0.638 122.252 122.820 0.117 0.000 1.933 62 A HA 0.098 4.417 4.320 -0.002 0.000 0.218 62 A C 2.581 180.218 177.584 0.089 0.000 1.175 62 A CA 2.460 54.564 52.037 0.112 0.000 0.628 62 A CB -0.511 18.548 19.000 0.099 0.000 0.814 62 A HN 1.008 nan 8.150 nan 0.000 0.444 63 I N -1.867 118.743 120.570 0.067 0.000 2.163 63 I HA -0.246 3.923 4.170 -0.002 0.000 0.243 63 I C 2.427 178.536 176.117 -0.013 0.000 1.085 63 I CA 1.905 63.207 61.300 0.002 0.000 1.347 63 I CB -0.735 37.222 38.000 -0.071 0.000 1.044 63 I HN 0.399 nan 8.210 nan 0.000 0.408 64 F N 2.859 122.752 119.950 -0.094 0.000 2.102 64 F HA -0.222 4.304 4.527 -0.002 0.000 0.298 64 F C 2.371 178.144 175.800 -0.046 0.000 1.105 64 F CA 1.755 59.699 58.000 -0.094 0.000 1.239 64 F CB -0.503 38.452 39.000 -0.075 0.000 0.991 64 F HN 0.035 nan 8.300 nan 0.000 0.474 65 N N 1.023 119.734 118.700 0.018 0.000 2.061 65 N HA -0.234 4.505 4.740 -0.002 0.000 0.193 65 N C 1.540 176.942 175.510 -0.181 0.000 1.030 65 N CA 1.717 54.736 53.050 -0.052 0.000 0.856 65 N CB -0.806 37.757 38.487 0.127 0.000 1.023 65 N HN 0.464 nan 8.380 nan 0.000 0.424 66 N N 0.611 119.258 118.700 -0.089 0.000 2.171 66 N HA 0.001 4.740 4.740 -0.002 0.000 0.184 66 N C 1.677 177.105 175.510 -0.136 0.000 1.021 66 N CA 0.952 53.964 53.050 -0.064 0.000 0.854 66 N CB -0.116 38.427 38.487 0.094 0.000 0.994 66 N HN 0.208 nan 8.380 nan 0.000 0.426 67 A N 1.650 124.369 122.820 -0.168 0.000 1.845 67 A HA 0.018 4.337 4.320 -0.002 0.000 0.215 67 A C 2.442 179.910 177.584 -0.194 0.000 1.195 67 A CA 1.918 53.870 52.037 -0.141 0.000 0.616 67 A CB -1.006 17.896 19.000 -0.164 0.000 0.832 67 A HN 0.289 nan 8.150 nan 0.000 0.443 68 A N -1.141 121.392 122.820 -0.478 0.000 1.927 68 A HA -0.268 4.051 4.320 -0.002 0.000 0.220 68 A C 2.121 179.531 177.584 -0.291 0.000 1.185 68 A CA 1.945 53.663 52.037 -0.531 0.000 0.639 68 A CB -0.563 17.776 19.000 -1.102 0.000 0.820 68 A HN 0.557 nan 8.150 nan 0.000 0.451 69 Q N -0.633 118.957 119.800 -0.350 0.000 2.172 69 Q HA -0.049 4.290 4.340 -0.002 0.000 0.200 69 Q C 2.155 178.125 176.000 -0.049 0.000 0.964 69 Q CA 1.205 56.804 55.803 -0.340 0.000 0.855 69 Q CB -0.324 27.790 28.738 -1.040 0.000 0.918 69 Q HN 0.824 nan 8.270 nan 0.000 0.444 70 I N -1.018 119.575 120.570 0.039 0.000 2.163 70 I HA -0.258 3.911 4.170 -0.002 0.000 0.240 70 I C 2.220 178.524 176.117 0.311 0.000 1.081 70 I CA 1.205 62.706 61.300 0.336 0.000 1.353 70 I CB -0.506 37.668 38.000 0.290 0.000 1.054 70 I HN 0.218 nan 8.210 nan 0.000 0.407 71 W N 2.581 123.907 121.300 0.042 0.000 2.318 71 W HA -0.273 4.386 4.660 -0.001 0.000 0.313 71 W C 2.471 178.982 176.519 -0.013 0.000 1.221 71 W CA 1.953 59.317 57.345 0.032 0.000 1.266 71 W CB -0.260 29.167 29.460 -0.056 0.000 1.150 71 W HN 0.107 nan 8.180 nan 0.000 0.496 72 N N -1.140 117.622 118.700 0.104 0.000 2.244 72 N HA -0.164 4.575 4.740 -0.002 0.000 0.183 72 N C 1.238 176.424 175.510 -0.539 0.000 1.016 72 N CA 1.857 54.687 53.050 -0.367 0.000 0.866 72 N CB -0.876 36.869 38.487 -1.237 0.000 0.980 72 N HN 0.360 nan 8.380 nan 0.000 0.430 73 H N -0.327 118.537 119.070 -0.342 0.000 2.363 73 H HA 0.085 4.640 4.556 -0.002 0.000 0.301 73 H C 1.876 177.075 175.328 -0.215 0.000 1.074 73 H CA 1.646 57.450 56.048 -0.407 0.000 1.354 73 H CB -0.276 28.939 29.762 -0.911 0.000 1.397 73 H HN 0.112 nan 8.280 nan 0.000 0.516 74 T N 0.532 115.174 114.554 0.147 0.000 2.720 74 T HA -0.202 4.146 4.350 -0.002 0.000 0.268 74 T C 1.706 176.409 174.700 0.005 0.000 1.037 74 T CA 1.348 63.599 62.100 0.251 0.000 1.144 74 T CB -0.516 68.440 68.868 0.146 0.000 0.864 74 T HN 0.192 nan 8.240 nan 0.000 0.444 75 F N 0.581 120.347 119.950 -0.306 0.000 2.171 75 F HA -0.084 4.442 4.527 -0.002 0.000 0.300 75 F C 2.139 177.928 175.800 -0.020 0.000 1.090 75 F CA 0.806 58.690 58.000 -0.193 0.000 1.293 75 F CB -0.401 38.447 39.000 -0.253 0.000 1.013 75 F HN 0.184 nan 8.300 nan 0.000 0.486 76 Y N -0.887 119.360 120.300 -0.087 0.000 2.163 76 Y HA -0.237 4.312 4.550 -0.002 0.000 0.288 76 Y C 1.990 177.821 175.900 -0.115 0.000 1.136 76 Y CA 1.682 59.698 58.100 -0.140 0.000 1.147 76 Y CB -1.134 37.140 38.460 -0.309 0.000 0.987 76 Y HN 0.127 nan 8.280 nan 0.000 0.509 77 W N 0.834 122.081 121.300 -0.089 0.000 2.355 77 W HA -0.182 4.477 4.660 -0.001 0.000 0.309 77 W C 2.070 178.447 176.519 -0.237 0.000 1.206 77 W CA 0.736 57.982 57.345 -0.166 0.000 1.284 77 W CB -0.361 29.058 29.460 -0.069 0.000 1.145 77 W HN 0.036 nan 8.180 nan 0.000 0.502 78 D N -0.148 120.107 120.400 -0.242 0.000 2.218 78 D HA -0.133 4.506 4.640 -0.002 0.000 0.204 78 D C 1.928 177.665 176.300 -0.939 0.000 0.976 78 D CA 1.307 54.827 54.000 -0.800 0.000 0.853 78 D CB -0.646 39.255 40.800 -1.498 0.000 0.939 78 D HN 0.010 nan 8.370 nan 0.000 0.481 79 S N -0.407 114.993 115.700 -0.501 0.000 2.555 79 S HA 0.055 4.524 4.470 -0.002 0.000 0.230 79 S C 0.979 175.470 174.600 -0.182 0.000 0.978 79 S CA 0.414 58.560 58.200 -0.090 0.000 0.934 79 S CB 0.165 63.459 63.200 0.156 0.000 0.766 79 S HN 0.235 nan 8.310 nan 0.000 0.533 80 M N -0.438 119.033 119.600 -0.213 0.000 2.761 80 M HA 0.651 5.130 4.480 -0.002 0.000 0.305 80 M C 0.083 176.221 176.300 -0.272 0.000 1.235 80 M CA -0.612 54.508 55.300 -0.301 0.000 0.850 80 M CB 2.433 34.855 32.600 -0.297 0.000 1.744 80 M HN 0.144 nan 8.290 nan 0.000 0.480 81 G N 0.513 109.072 108.800 -0.402 0.000 2.523 81 G HA2 0.580 4.539 3.960 -0.002 0.000 0.291 81 G HA3 0.580 4.539 3.960 -0.002 0.000 0.291 81 G C -3.403 171.256 174.900 -0.401 0.000 1.450 81 G CA -0.755 44.061 45.100 -0.473 0.000 0.790 81 G HN 0.367 nan 8.290 nan 0.000 0.496 82 P HA 0.266 nan 4.420 nan 0.000 0.274 82 P C -0.673 176.557 177.300 -0.117 0.000 1.237 82 P CA 0.209 63.195 63.100 -0.190 0.000 0.793 82 P CB 0.720 32.333 31.700 -0.145 0.000 0.977 83 D N -1.018 119.338 120.400 -0.073 0.000 2.708 83 D HA -0.144 4.495 4.640 -0.002 0.000 0.236 83 D C 0.227 176.495 176.300 -0.053 0.000 1.146 83 D CA 0.669 54.640 54.000 -0.047 0.000 0.662 83 D CB -1.634 39.145 40.800 -0.036 0.000 1.059 83 D HN 0.353 nan 8.370 nan 0.000 0.428 84 C N -1.013 118.237 119.300 -0.083 0.000 3.925 84 C HA 0.875 5.334 4.460 -0.002 0.000 0.259 84 C C 1.724 176.671 174.990 -0.071 0.000 3.437 84 C CA 0.438 59.411 59.018 -0.076 0.000 1.834 84 C CB 0.745 28.391 27.740 -0.158 0.000 3.946 84 C HN 0.742 nan 8.230 nan 0.000 0.494 85 G N -0.267 108.450 108.800 -0.138 0.000 2.598 85 G HA2 0.358 4.316 3.960 -0.002 0.000 0.244 85 G HA3 0.358 4.316 3.960 -0.002 0.000 0.244 85 G C 0.464 175.480 174.900 0.194 0.000 1.302 85 G CA 0.141 45.203 45.100 -0.063 0.000 0.903 85 G HN 2.700 nan 8.290 nan 0.000 0.575 86 G N -1.422 107.501 108.800 0.206 0.000 2.692 86 G HA2 0.154 4.113 3.960 -0.002 0.000 0.248 86 G HA3 0.154 4.113 3.960 -0.002 0.000 0.248 86 G C 0.127 175.150 174.900 0.205 0.000 1.340 86 G CA 0.765 45.980 45.100 0.191 0.000 0.896 86 G HN 1.648 nan 8.290 nan 0.000 0.570 87 E N 1.692 121.830 120.200 -0.102 0.000 2.437 87 E HA 0.215 4.564 4.350 -0.002 0.000 0.263 87 E C -1.702 174.396 176.600 -0.836 0.000 1.030 87 E CA -0.571 55.487 56.400 -0.570 0.000 0.934 87 E CB 0.253 29.734 29.700 -0.366 0.000 0.943 87 E HN 0.457 nan 8.360 nan 0.000 0.444 88 P HA 0.090 nan 4.420 nan 0.000 0.274 88 P C -0.448 176.360 177.300 -0.821 0.000 1.237 88 P CA 0.099 61.963 63.100 -2.060 0.000 0.793 88 P CB 0.709 31.101 31.700 -2.181 0.000 0.977 89 H N -1.230 117.482 119.070 -0.596 0.000 2.895 89 H HA 0.564 5.119 4.556 -0.002 0.000 0.373 89 H C 0.459 175.676 175.328 -0.186 0.000 1.174 89 H CA -0.325 55.547 56.048 -0.292 0.000 1.144 89 H CB 1.129 30.788 29.762 -0.171 0.000 1.793 89 H HN 0.816 nan 8.280 nan 0.000 0.551 90 G N 2.013 110.730 108.800 -0.138 0.000 2.539 90 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.256 90 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.256 90 G C 0.714 175.520 174.900 -0.157 0.000 1.233 90 G CA 0.758 45.782 45.100 -0.126 0.000 0.936 90 G HN 0.635 nan 8.290 nan 0.000 0.571 91 E N -0.669 119.455 120.200 -0.127 0.000 2.130 91 E HA -0.075 4.273 4.350 -0.002 0.000 0.196 91 E C 2.490 179.023 176.600 -0.112 0.000 0.998 91 E CA 1.751 58.094 56.400 -0.095 0.000 0.806 91 E CB -0.129 29.534 29.700 -0.061 0.000 0.738 91 E HN 0.527 nan 8.360 nan 0.000 0.459 92 I N 0.425 120.899 120.570 -0.160 0.000 2.406 92 I HA -0.165 4.003 4.170 -0.002 0.000 0.249 92 I C 2.029 178.006 176.117 -0.233 0.000 1.122 92 I CA 1.168 62.380 61.300 -0.146 0.000 1.431 92 I CB -0.093 37.871 38.000 -0.060 0.000 1.087 92 I HN -0.041 nan 8.210 nan 0.000 0.424 93 K N 0.603 120.801 120.400 -0.337 0.000 2.020 93 K HA -0.278 4.041 4.320 -0.002 0.000 0.212 93 K C 1.960 178.465 176.600 -0.157 0.000 1.050 93 K CA 2.263 58.360 56.287 -0.317 0.000 0.929 93 K CB -0.203 32.115 32.500 -0.303 0.000 0.714 93 K HN 0.442 nan 8.250 nan 0.000 0.443 94 E N 0.162 120.291 120.200 -0.117 0.000 2.047 94 E HA -0.192 4.157 4.350 -0.002 0.000 0.191 94 E C 2.120 178.697 176.600 -0.038 0.000 0.987 94 E CA 1.250 57.612 56.400 -0.063 0.000 0.799 94 E CB 0.013 29.680 29.700 -0.054 0.000 0.752 94 E HN 0.235 nan 8.360 nan 0.000 0.449 95 K N 0.728 121.103 120.400 -0.042 0.000 2.148 95 K HA -0.084 4.235 4.320 -0.002 0.000 0.204 95 K C 1.953 178.564 176.600 0.019 0.000 1.050 95 K CA 0.700 56.976 56.287 -0.019 0.000 0.942 95 K CB 0.058 32.546 32.500 -0.020 0.000 0.724 95 K HN 0.064 nan 8.250 nan 0.000 0.446 96 I N 0.593 121.180 120.570 0.029 0.000 2.202 96 I HA -0.288 3.881 4.170 -0.002 0.000 0.242 96 I C 2.386 178.629 176.117 0.208 0.000 1.091 96 I CA 1.212 62.602 61.300 0.150 0.000 1.368 96 I CB -0.195 37.812 38.000 0.012 0.000 1.058 96 I HN 0.293 nan 8.210 nan 0.000 0.410 97 Q N 0.339 120.198 119.800 0.098 0.000 2.077 97 Q HA -0.302 4.037 4.340 -0.002 0.000 0.206 97 Q C 2.174 178.217 176.000 0.071 0.000 0.989 97 Q CA 2.194 58.051 55.803 0.089 0.000 0.853 97 Q CB -0.158 28.600 28.738 0.035 0.000 0.907 97 Q HN 0.494 nan 8.270 nan 0.000 0.418 98 E N 0.374 120.592 120.200 0.031 0.000 2.028 98 E HA -0.205 4.143 4.350 -0.002 0.000 0.191 98 E C 0.986 177.564 176.600 -0.037 0.000 0.988 98 E CA 1.408 57.807 56.400 -0.002 0.000 0.799 98 E CB 0.113 29.802 29.700 -0.018 0.000 0.755 98 E HN 0.298 nan 8.360 nan 0.000 0.447 99 D N -0.963 119.388 120.400 -0.082 0.000 2.317 99 D HA -0.057 4.582 4.640 -0.002 0.000 0.211 99 D C 0.619 176.613 176.300 -0.511 0.000 0.966 99 D CA 0.741 54.557 54.000 -0.307 0.000 0.876 99 D CB 0.125 40.677 40.800 -0.413 0.000 0.927 99 D HN 0.275 nan 8.370 nan 0.000 0.519 100 F N -1.566 118.418 119.950 0.057 0.000 2.856 100 F HA 0.327 4.853 4.527 -0.002 0.000 0.338 100 F C 1.835 177.679 175.800 0.072 0.000 1.100 100 F CA 0.063 58.118 58.000 0.093 0.000 1.150 100 F CB 1.132 40.233 39.000 0.167 0.000 1.101 100 F HN 0.006 nan 8.300 nan 0.000 0.548 101 G N 0.822 109.732 108.800 0.183 0.000 2.579 101 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.222 101 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.222 101 G C 0.321 175.294 174.900 0.123 0.000 1.201 101 G CA 0.250 45.424 45.100 0.123 0.000 0.710 101 G HN 0.836 nan 8.290 nan 0.000 0.516 102 S N -1.441 114.359 115.700 0.167 0.000 2.636 102 S HA 0.627 5.096 4.470 -0.002 0.000 0.268 102 S C 0.276 174.992 174.600 0.192 0.000 1.159 102 S CA 0.362 58.649 58.200 0.144 0.000 0.815 102 S CB 1.044 64.300 63.200 0.093 0.000 1.130 102 S HN 1.338 nan 8.310 nan 0.000 0.471 103 F N 2.087 122.055 119.950 0.030 0.000 2.134 103 F HA 0.045 4.571 4.527 -0.002 0.000 0.299 103 F C 1.718 177.530 175.800 0.020 0.000 1.097 103 F CA 2.080 60.100 58.000 0.032 0.000 1.264 103 F CB -1.015 37.958 39.000 -0.045 0.000 1.001 103 F HN 0.746 nan 8.300 nan 0.000 0.479 104 N N -0.020 118.552 118.700 -0.212 0.000 2.188 104 N HA -0.202 4.537 4.740 -0.002 0.000 0.184 104 N C 1.453 176.799 175.510 -0.274 0.000 1.018 104 N CA 0.972 53.809 53.050 -0.356 0.000 0.858 104 N CB -0.246 38.139 38.487 -0.170 0.000 0.989 104 N HN 0.215 nan 8.380 nan 0.000 0.426 105 N N 0.913 119.553 118.700 -0.100 0.000 2.036 105 N HA -0.189 4.550 4.740 -0.002 0.000 0.195 105 N C 1.486 176.945 175.510 -0.084 0.000 1.037 105 N CA 0.959 53.995 53.050 -0.022 0.000 0.855 105 N CB -0.557 38.003 38.487 0.122 0.000 1.033 105 N HN 0.232 nan 8.380 nan 0.000 0.423 106 F N 2.090 121.855 119.950 -0.307 0.000 2.075 106 F HA -0.122 4.404 4.527 -0.002 0.000 0.297 106 F C 2.308 177.902 175.800 -0.344 0.000 1.113 106 F CA 1.613 59.272 58.000 -0.569 0.000 1.218 106 F CB -0.469 38.086 39.000 -0.741 0.000 0.984 106 F HN -0.047 nan 8.300 nan 0.000 0.472 107 K N 0.392 120.265 120.400 -0.877 0.000 2.103 107 K HA -0.276 4.043 4.320 -0.002 0.000 0.207 107 K C 2.250 178.522 176.600 -0.547 0.000 1.048 107 K CA 1.950 57.576 56.287 -1.102 0.000 0.930 107 K CB -0.509 30.964 32.500 -1.712 0.000 0.716 107 K HN 0.562 nan 8.250 nan 0.000 0.444 108 E N 0.379 120.334 120.200 -0.409 0.000 2.072 108 E HA -0.193 4.156 4.350 -0.002 0.000 0.190 108 E C 2.008 178.540 176.600 -0.114 0.000 0.982 108 E CA 1.067 57.339 56.400 -0.214 0.000 0.803 108 E CB 0.094 29.692 29.700 -0.169 0.000 0.755 108 E HN 0.464 nan 8.360 nan 0.000 0.453 109 Q N -0.511 119.227 119.800 -0.103 0.000 2.079 109 Q HA -0.151 4.188 4.340 -0.002 0.000 0.200 109 Q C 1.984 178.003 176.000 0.032 0.000 0.974 109 Q CA 1.356 57.158 55.803 -0.000 0.000 0.840 109 Q CB -0.177 28.612 28.738 0.085 0.000 0.898 109 Q HN 0.254 nan 8.270 nan 0.000 0.430 110 F N 0.999 120.790 119.950 -0.265 0.000 2.163 110 F HA -0.118 4.408 4.527 -0.002 0.000 0.297 110 F C 2.216 177.982 175.800 -0.056 0.000 1.094 110 F CA 1.127 59.008 58.000 -0.199 0.000 1.290 110 F CB -0.173 38.537 39.000 -0.484 0.000 1.017 110 F HN -0.109 nan 8.300 nan 0.000 0.483 111 S N 0.578 116.298 115.700 0.033 0.000 2.383 111 S HA -0.202 4.267 4.470 -0.002 0.000 0.229 111 S C 1.741 176.280 174.600 -0.101 0.000 1.030 111 S CA 1.398 59.585 58.200 -0.021 0.000 1.002 111 S CB -0.452 62.801 63.200 0.088 0.000 0.829 111 S HN 0.423 nan 8.310 nan 0.000 0.467 112 N N 1.699 120.360 118.700 -0.064 0.000 2.142 112 N HA -0.036 4.702 4.740 -0.002 0.000 0.186 112 N C 1.819 177.299 175.510 -0.049 0.000 1.023 112 N CA 1.297 54.320 53.050 -0.045 0.000 0.852 112 N CB -0.513 37.965 38.487 -0.015 0.000 0.998 112 N HN 0.624 nan 8.380 nan 0.000 0.424 113 I N -1.237 119.302 120.570 -0.052 0.000 2.353 113 I HA -0.040 4.129 4.170 -0.002 0.000 0.248 113 I C 1.876 177.932 176.117 -0.101 0.000 1.119 113 I CA 1.025 62.310 61.300 -0.026 0.000 1.417 113 I CB -0.539 37.496 38.000 0.058 0.000 1.078 113 I HN -0.067 nan 8.210 nan 0.000 0.421 114 L N 0.307 121.353 121.223 -0.295 0.000 2.012 114 L HA -0.238 4.100 4.340 -0.002 0.000 0.210 114 L C 2.680 179.427 176.870 -0.205 0.000 1.073 114 L CA 1.695 56.313 54.840 -0.369 0.000 0.748 114 L CB -0.884 40.792 42.059 -0.637 0.000 0.891 114 L HN 0.437 nan 8.230 nan 0.000 0.431 115 C N -0.166 119.036 119.300 -0.163 0.000 2.432 115 C HA -0.034 4.425 4.460 -0.002 0.000 0.280 115 C C 2.666 177.635 174.990 -0.035 0.000 1.353 115 C CA 0.815 59.770 59.018 -0.104 0.000 1.766 115 C CB -1.396 26.291 27.740 -0.088 0.000 1.924 115 C HN 0.704 nan 8.230 nan 0.000 0.509 116 G N -1.743 107.050 108.800 -0.012 0.000 2.683 116 G HA2 -0.012 3.947 3.960 -0.002 0.000 0.213 116 G HA3 -0.012 3.947 3.960 -0.002 0.000 0.213 116 G C 0.285 175.221 174.900 0.060 0.000 1.142 116 G CA -0.000 45.113 45.100 0.022 0.000 0.793 116 G HN 0.669 nan 8.290 nan 0.000 0.534 117 H N -0.182 118.883 119.070 -0.009 0.000 3.046 117 H HA 0.286 4.841 4.556 -0.002 0.000 0.303 117 H C -0.842 174.527 175.328 0.069 0.000 1.002 117 H CA -0.519 55.543 56.048 0.025 0.000 1.460 117 H CB 0.158 29.910 29.762 -0.017 0.000 1.493 117 H HN 0.009 nan 8.280 nan 0.000 0.559 118 F N 5.466 125.223 119.950 -0.322 0.000 2.404 118 F HA 0.422 4.948 4.527 -0.002 0.000 0.345 118 F C 0.947 176.719 175.800 -0.048 0.000 1.110 118 F CA 0.977 58.881 58.000 -0.160 0.000 1.130 118 F CB 0.242 39.132 39.000 -0.184 0.000 1.129 118 F HN 0.914 nan 8.300 nan 0.000 0.500 119 G N 3.271 111.678 108.800 -0.654 0.000 2.593 119 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.237 119 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.237 119 G C -0.883 173.845 174.900 -0.288 0.000 1.312 119 G CA -0.438 44.392 45.100 -0.450 0.000 0.896 119 G HN 0.882 nan 8.290 nan 0.000 0.574 120 S N 0.456 115.822 115.700 -0.556 0.000 2.554 120 S HA 0.795 5.264 4.470 -0.002 0.000 0.278 120 S C 0.732 174.875 174.600 -0.761 0.000 1.242 120 S CA 0.733 58.290 58.200 -1.072 0.000 1.051 120 S CB 1.242 63.179 63.200 -2.105 0.000 0.986 120 S HN 2.207 nan 8.310 nan 0.000 0.502 121 G N 0.898 109.285 108.800 -0.690 0.000 2.325 121 G HA2 0.481 4.440 3.960 -0.002 0.000 0.295 121 G HA3 0.481 4.440 3.960 -0.002 0.000 0.295 121 G C -2.616 171.911 174.900 -0.622 0.000 1.274 121 G CA -0.906 43.965 45.100 -0.381 0.000 0.857 121 G HN 0.565 nan 8.290 nan 0.000 0.499 122 W N -0.459 120.667 121.300 -0.290 0.000 3.022 122 W HA 0.636 5.294 4.660 -0.002 0.000 0.335 122 W C 0.307 176.562 176.519 -0.441 0.000 1.133 122 W CA -0.315 56.794 57.345 -0.394 0.000 1.219 122 W CB 2.457 31.713 29.460 -0.340 0.000 1.409 122 W HN 0.876 nan 8.180 nan 0.000 0.507 123 G N 1.095 109.684 108.800 -0.352 0.000 2.367 123 G HA2 0.618 4.577 3.960 -0.002 0.000 0.314 123 G HA3 0.618 4.577 3.960 -0.002 0.000 0.314 123 G C -1.986 172.833 174.900 -0.135 0.000 1.130 123 G CA -0.485 44.485 45.100 -0.217 0.000 0.864 123 G HN 0.452 nan 8.290 nan 0.000 0.486 124 W N 1.039 122.646 121.300 0.512 0.000 2.785 124 W HA 0.525 5.184 4.660 -0.002 0.000 0.333 124 W C -0.711 176.062 176.519 0.424 0.000 1.062 124 W CA -0.943 56.676 57.345 0.456 0.000 1.233 124 W CB 2.140 31.767 29.460 0.279 0.000 1.413 124 W HN 0.403 nan 8.180 nan 0.000 0.489 125 L N 3.399 124.909 121.223 0.477 0.000 2.289 125 L HA 0.875 5.213 4.340 -0.002 0.000 0.285 125 L C -0.286 176.803 176.870 0.366 0.000 1.049 125 L CA -0.505 54.527 54.840 0.319 0.000 0.804 125 L CB 0.539 42.692 42.059 0.157 0.000 1.195 125 L HN 0.532 nan 8.230 nan 0.000 0.428 126 A N 4.527 127.521 122.820 0.289 0.000 2.539 126 A HA 0.675 4.993 4.320 -0.002 0.000 0.296 126 A C -1.765 175.900 177.584 0.135 0.000 1.073 126 A CA -0.639 51.516 52.037 0.198 0.000 0.700 126 A CB 1.313 20.400 19.000 0.146 0.000 1.296 126 A HN 0.631 nan 8.150 nan 0.000 0.405 127 L N 2.735 124.009 121.223 0.085 0.000 2.268 127 L HA 0.330 4.669 4.340 -0.002 0.000 0.289 127 L C 0.469 177.353 176.870 0.025 0.000 1.064 127 L CA -0.236 54.634 54.840 0.050 0.000 0.824 127 L CB -0.005 42.077 42.059 0.037 0.000 1.202 127 L HN 0.873 nan 8.230 nan 0.000 0.433 128 N N 2.701 121.415 118.700 0.023 0.000 2.294 128 N HA -0.001 4.737 4.740 -0.002 0.000 0.248 128 N C 0.209 175.716 175.510 -0.004 0.000 1.300 128 N CA 0.095 53.150 53.050 0.008 0.000 0.925 128 N CB 0.157 38.652 38.487 0.014 0.000 1.188 128 N HN 0.520 nan 8.380 nan 0.000 0.512 129 N N -1.636 117.058 118.700 -0.009 0.000 2.461 129 N HA -0.011 4.727 4.740 -0.002 0.000 0.188 129 N C 0.240 175.744 175.510 -0.011 0.000 1.134 129 N CA 0.058 53.100 53.050 -0.012 0.000 0.878 129 N CB -0.218 38.260 38.487 -0.016 0.000 0.972 129 N HN 0.632 nan 8.380 nan 0.000 0.456 130 N N 1.419 120.112 118.700 -0.011 0.000 2.295 130 N HA -0.016 4.723 4.740 -0.002 0.000 0.221 130 N C -0.267 175.233 175.510 -0.017 0.000 1.129 130 N CA -0.064 52.977 53.050 -0.014 0.000 0.836 130 N CB -0.013 38.464 38.487 -0.016 0.000 1.040 130 N HN 0.006 nan 8.380 nan 0.000 0.494 131 N N 1.286 119.978 118.700 -0.013 0.000 2.721 131 N HA -0.212 4.527 4.740 -0.002 0.000 0.249 131 N C -1.306 174.191 175.510 -0.020 0.000 1.072 131 N CA 0.984 54.026 53.050 -0.013 0.000 0.710 131 N CB -0.925 37.554 38.487 -0.012 0.000 0.993 131 N HN 0.440 nan 8.380 nan 0.000 0.547 132 K N 0.409 120.794 120.400 -0.024 0.000 2.259 132 K HA 0.385 4.704 4.320 -0.002 0.000 0.252 132 K C -0.097 176.484 176.600 -0.031 0.000 0.936 132 K CA -0.763 55.494 56.287 -0.050 0.000 0.810 132 K CB 0.983 33.447 32.500 -0.061 0.000 1.143 132 K HN 0.126 nan 8.250 nan 0.000 0.427 133 L N 4.305 125.496 121.223 -0.053 0.000 2.367 133 L HA 0.275 4.614 4.340 -0.002 0.000 0.275 133 L C 0.114 177.004 176.870 0.032 0.000 1.129 133 L CA -0.538 54.323 54.840 0.035 0.000 0.839 133 L CB 0.879 43.012 42.059 0.124 0.000 1.133 133 L HN 0.377 nan 8.230 nan 0.000 0.453 134 V N 1.279 121.317 119.914 0.206 0.000 3.130 134 V HA 0.569 4.688 4.120 -0.002 0.000 0.310 134 V C -0.461 175.906 176.094 0.455 0.000 1.158 134 V CA -0.924 61.562 62.300 0.310 0.000 1.029 134 V CB 2.319 34.246 31.823 0.173 0.000 1.057 134 V HN 0.503 nan 8.190 nan 0.000 0.436 135 I N 2.564 123.447 120.570 0.521 0.000 2.331 135 I HA 0.505 4.674 4.170 -0.002 0.000 0.292 135 I C -0.473 175.906 176.117 0.437 0.000 0.998 135 I CA -0.263 61.363 61.300 0.544 0.000 1.267 135 I CB 1.337 39.697 38.000 0.601 0.000 1.386 135 I HN 0.431 nan 8.210 nan 0.000 0.476 136 L N 6.453 127.966 121.223 0.483 0.000 2.341 136 L HA 0.552 4.891 4.340 -0.002 0.000 0.267 136 L C -0.594 176.586 176.870 0.518 0.000 1.009 136 L CA -0.748 54.339 54.840 0.411 0.000 0.819 136 L CB 2.119 44.363 42.059 0.309 0.000 1.323 136 L HN 0.587 nan 8.230 nan 0.000 0.425 137 Q N 0.518 120.571 119.800 0.422 0.000 2.372 137 Q HA 0.699 5.038 4.340 -0.002 0.000 0.273 137 Q C -1.326 174.941 176.000 0.446 0.000 1.078 137 Q CA -0.783 55.283 55.803 0.438 0.000 0.806 137 Q CB 2.498 31.458 28.738 0.369 0.000 1.332 137 Q HN 0.639 nan 8.270 nan 0.000 0.435 138 T N -1.355 113.503 114.554 0.506 0.000 2.907 138 T HA 0.417 4.766 4.350 -0.002 0.000 0.292 138 T C -1.014 173.976 174.700 0.484 0.000 1.043 138 T CA -0.689 61.704 62.100 0.489 0.000 1.003 138 T CB 1.539 70.713 68.868 0.509 0.000 1.084 138 T HN 0.681 nan 8.240 nan 0.000 0.483 139 H N 1.193 120.486 119.070 0.371 0.000 2.467 139 H HA 0.447 5.002 4.556 -0.002 0.000 0.331 139 H C 0.573 176.100 175.328 0.331 0.000 1.120 139 H CA 0.496 56.754 56.048 0.350 0.000 1.270 139 H CB 0.505 30.439 29.762 0.287 0.000 1.466 139 H HN 0.909 nan 8.280 nan 0.000 0.504 140 D N 2.251 122.609 120.400 -0.069 0.000 4.134 140 D HA -0.317 4.322 4.640 -0.002 0.000 0.141 140 D C 0.854 177.561 176.300 0.678 0.000 0.779 140 D CA 2.295 56.380 54.000 0.141 0.000 1.126 140 D CB -1.247 39.554 40.800 0.003 0.000 0.523 140 D HN 0.600 nan 8.370 nan 0.000 0.513 141 A N 1.582 124.695 122.820 0.488 0.000 2.308 141 A HA 0.474 4.792 4.320 -0.002 0.000 0.217 141 A C 1.267 178.994 177.584 0.238 0.000 1.216 141 A CA 1.137 53.368 52.037 0.323 0.000 0.864 141 A CB -0.221 18.830 19.000 0.085 0.000 0.902 141 A HN 0.552 nan 8.150 nan 0.000 0.499 142 G N 1.147 110.178 108.800 0.385 0.000 2.321 142 G HA2 0.312 4.271 3.960 -0.002 0.000 0.237 142 G HA3 0.312 4.271 3.960 -0.002 0.000 0.237 142 G C -0.193 174.807 174.900 0.166 0.000 1.282 142 G CA 0.362 45.659 45.100 0.329 0.000 0.886 142 G HN 0.743 nan 8.290 nan 0.000 0.528 143 N N 1.055 119.740 118.700 -0.025 0.000 2.405 143 N HA 0.532 5.271 4.740 -0.002 0.000 0.285 143 N C -2.453 172.738 175.510 -0.531 0.000 1.262 143 N CA -2.157 50.623 53.050 -0.449 0.000 0.773 143 N CB 1.964 40.076 38.487 -0.624 0.000 1.490 143 N HN 0.038 nan 8.380 nan 0.000 0.486 144 P HA 0.022 nan 4.420 nan 0.000 0.220 144 P C 0.878 177.937 177.300 -0.401 0.000 1.148 144 P CA 0.891 63.668 63.100 -0.540 0.000 0.803 144 P CB 0.203 31.539 31.700 -0.607 0.000 0.782 145 I N -0.561 119.714 120.570 -0.492 0.000 2.072 145 I HA -0.252 3.917 4.170 -0.002 0.000 0.235 145 I C 2.503 178.457 176.117 -0.272 0.000 1.058 145 I CA 1.449 62.515 61.300 -0.390 0.000 1.320 145 I CB -0.667 37.009 38.000 -0.539 0.000 1.047 145 I HN -0.153 nan 8.210 nan 0.000 0.397 146 K N 0.893 121.144 120.400 -0.248 0.000 2.077 146 K HA -0.260 4.059 4.320 -0.002 0.000 0.213 146 K C 1.574 178.084 176.600 -0.151 0.000 1.051 146 K CA 2.064 58.262 56.287 -0.147 0.000 0.929 146 K CB -0.567 31.912 32.500 -0.035 0.000 0.715 146 K HN 0.319 nan 8.250 nan 0.000 0.451 147 D N 0.412 120.718 120.400 -0.158 0.000 2.348 147 D HA -0.107 4.532 4.640 -0.002 0.000 0.216 147 D C 0.591 176.824 176.300 -0.113 0.000 0.970 147 D CA 0.267 54.193 54.000 -0.124 0.000 0.889 147 D CB -0.326 40.408 40.800 -0.111 0.000 0.912 147 D HN 0.231 nan 8.370 nan 0.000 0.524 148 N N 0.180 118.800 118.700 -0.133 0.000 2.708 148 N HA -0.187 4.551 4.740 -0.002 0.000 0.249 148 N C 0.570 176.025 175.510 -0.092 0.000 1.097 148 N CA 1.171 54.155 53.050 -0.110 0.000 0.710 148 N CB -1.133 37.304 38.487 -0.083 0.000 1.032 148 N HN 0.332 nan 8.380 nan 0.000 0.551 149 T N -3.593 110.895 114.554 -0.109 0.000 3.057 149 T HA 0.482 4.831 4.350 -0.002 0.000 0.254 149 T C 1.071 175.731 174.700 -0.067 0.000 1.094 149 T CA 0.656 62.711 62.100 -0.076 0.000 1.088 149 T CB 0.970 69.792 68.868 -0.076 0.000 0.934 149 T HN 0.602 nan 8.240 nan 0.000 0.497 150 G N 0.484 109.222 108.800 -0.103 0.000 2.316 150 G HA2 0.454 4.413 3.960 -0.002 0.000 0.296 150 G HA3 0.454 4.413 3.960 -0.002 0.000 0.296 150 G C -2.003 172.831 174.900 -0.109 0.000 1.399 150 G CA -1.193 43.864 45.100 -0.072 0.000 0.833 150 G HN 0.291 nan 8.290 nan 0.000 0.565 151 I N 1.888 122.426 120.570 -0.054 0.000 2.312 151 I HA 0.313 4.482 4.170 -0.002 0.000 0.290 151 I C -2.185 173.935 176.117 0.005 0.000 1.008 151 I CA -2.052 59.221 61.300 -0.045 0.000 1.226 151 I CB 2.205 40.206 38.000 0.001 0.000 1.371 151 I HN 0.094 nan 8.210 nan 0.000 0.468 152 P HA 0.085 nan 4.420 nan 0.000 0.271 152 P C 0.324 177.832 177.300 0.347 0.000 1.216 152 P CA -0.048 63.095 63.100 0.071 0.000 0.771 152 P CB 0.903 32.408 31.700 -0.325 0.000 0.864 153 I N 1.425 122.278 120.570 0.473 0.000 3.565 153 I HA 0.344 4.513 4.170 -0.002 0.000 0.287 153 I C -0.294 176.090 176.117 0.446 0.000 1.193 153 I CA 0.808 62.342 61.300 0.390 0.000 1.402 153 I CB 0.293 38.404 38.000 0.185 0.000 1.284 153 I HN 0.055 nan 8.210 nan 0.000 0.454 154 L N 0.875 122.469 121.223 0.619 0.000 2.455 154 L HA 0.556 4.895 4.340 -0.002 0.000 0.264 154 L C -0.703 176.581 176.870 0.690 0.000 0.968 154 L CA -0.445 54.734 54.840 0.565 0.000 0.827 154 L CB 2.278 44.548 42.059 0.351 0.000 1.317 154 L HN 0.082 nan 8.230 nan 0.000 0.407 155 T N 0.762 115.689 114.554 0.622 0.000 2.930 155 T HA 0.567 4.916 4.350 -0.002 0.000 0.290 155 T C -1.557 173.242 174.700 0.164 0.000 1.052 155 T CA -0.354 61.869 62.100 0.205 0.000 1.017 155 T CB 1.655 70.296 68.868 -0.378 0.000 1.137 155 T HN 0.675 nan 8.240 nan 0.000 0.511 156 C N 3.793 122.984 119.300 -0.182 0.000 2.505 156 C HA 0.544 5.003 4.460 -0.002 0.000 0.342 156 C C -0.617 174.060 174.990 -0.523 0.000 1.121 156 C CA -0.894 57.846 59.018 -0.465 0.000 1.306 156 C CB 0.313 27.189 27.740 -1.439 0.000 1.897 156 C HN 0.971 nan 8.230 nan 0.000 0.446 157 D N 3.257 123.186 120.400 -0.786 0.000 2.425 157 D HA 0.195 4.834 4.640 -0.002 0.000 0.247 157 D C 0.393 176.240 176.300 -0.756 0.000 1.147 157 D CA 0.180 53.349 54.000 -1.386 0.000 0.879 157 D CB 0.857 40.511 40.800 -1.909 0.000 1.179 157 D HN 0.560 nan 8.370 nan 0.000 0.456 158 I N 3.718 123.846 120.570 -0.737 0.000 4.154 158 I HA 0.195 4.364 4.170 -0.002 0.000 0.334 158 I C -0.254 175.705 176.117 -0.263 0.000 1.371 158 I CA -0.463 60.620 61.300 -0.363 0.000 1.110 158 I CB -0.050 37.738 38.000 -0.354 0.000 1.085 158 I HN 0.382 nan 8.210 nan 0.000 0.398 159 W N 1.929 122.756 121.300 -0.788 0.000 2.274 159 W HA -0.008 4.651 4.660 -0.002 0.000 0.345 159 W C 1.835 177.842 176.519 -0.852 0.000 1.265 159 W CA 0.403 57.252 57.345 -0.826 0.000 1.293 159 W CB 0.144 28.876 29.460 -1.214 0.000 1.175 159 W HN 0.134 nan 8.180 nan 0.000 0.577 160 E N 0.492 120.343 120.200 -0.583 0.000 2.153 160 E HA -0.267 4.082 4.350 -0.002 0.000 0.194 160 E C 2.047 178.165 176.600 -0.802 0.000 0.988 160 E CA 1.512 57.395 56.400 -0.861 0.000 0.811 160 E CB -0.297 29.055 29.700 -0.580 0.000 0.746 160 E HN 0.650 nan 8.360 nan 0.000 0.466 161 H N -0.312 118.474 119.070 -0.473 0.000 2.457 161 H HA 0.021 4.576 4.556 -0.002 0.000 0.297 161 H C 1.885 176.913 175.328 -0.500 0.000 1.092 161 H CA 0.938 56.714 56.048 -0.454 0.000 1.309 161 H CB -0.110 29.297 29.762 -0.591 0.000 1.382 161 H HN 0.128 nan 8.280 nan 0.000 0.535 162 A N 1.057 123.537 122.820 -0.566 0.000 2.067 162 A HA -0.123 4.196 4.320 -0.002 0.000 0.219 162 A C 1.608 179.086 177.584 -0.175 0.000 1.158 162 A CA 1.303 53.150 52.037 -0.317 0.000 0.661 162 A CB -0.670 18.121 19.000 -0.349 0.000 0.801 162 A HN 0.802 nan 8.150 nan 0.000 0.452 163 Y N -7.552 112.542 120.300 -0.343 0.000 2.515 163 Y HA 0.367 4.916 4.550 -0.002 0.000 0.267 163 Y C 1.586 177.509 175.900 0.038 0.000 1.058 163 Y CA -0.517 57.464 58.100 -0.198 0.000 1.231 163 Y CB -0.235 37.867 38.460 -0.597 0.000 1.350 163 Y HN 0.012 nan 8.280 nan 0.000 0.554 164 Y N 1.903 121.971 120.300 -0.386 0.000 2.207 164 Y HA -0.205 4.344 4.550 -0.002 0.000 0.287 164 Y C 2.110 177.979 175.900 -0.052 0.000 1.156 164 Y CA 2.277 60.244 58.100 -0.221 0.000 1.182 164 Y CB -0.178 38.090 38.460 -0.320 0.000 0.979 164 Y HN 0.203 nan 8.280 nan 0.000 0.521 165 I N -0.374 120.224 120.570 0.047 0.000 2.226 165 I HA -0.322 3.847 4.170 -0.002 0.000 0.245 165 I C 1.553 177.640 176.117 -0.049 0.000 1.100 165 I CA 1.709 63.017 61.300 0.013 0.000 1.374 165 I CB -0.332 37.702 38.000 0.056 0.000 1.057 165 I HN 0.211 nan 8.210 nan 0.000 0.413 166 D N -0.733 119.632 120.400 -0.058 0.000 2.301 166 D HA -0.048 4.591 4.640 -0.002 0.000 0.206 166 D C 1.223 177.219 176.300 -0.506 0.000 0.979 166 D CA 1.257 55.069 54.000 -0.313 0.000 0.874 166 D CB 0.245 40.787 40.800 -0.429 0.000 0.968 166 D HN 0.385 nan 8.370 nan 0.000 0.510 167 Y N -0.153 120.157 120.300 0.017 0.000 2.610 167 Y HA 0.203 4.752 4.550 -0.001 0.000 0.254 167 Y C 0.985 176.811 175.900 -0.123 0.000 1.110 167 Y CA -0.526 57.583 58.100 0.016 0.000 1.238 167 Y CB 0.662 39.201 38.460 0.132 0.000 1.322 167 Y HN -0.319 nan 8.280 nan 0.000 0.547 168 R N 0.585 120.918 120.500 -0.278 0.000 3.750 168 R HA -0.354 3.985 4.340 -0.002 0.000 0.495 168 R C 1.082 176.981 176.300 -0.669 0.000 0.241 168 R CA 1.842 57.400 56.100 -0.902 0.000 1.551 168 R CB -1.666 28.339 30.300 -0.492 0.000 0.956 168 R HN 0.656 nan 8.270 nan 0.000 0.584 169 N N 1.536 120.059 118.700 -0.296 0.000 2.521 169 N HA -0.057 4.682 4.740 -0.002 0.000 0.188 169 N C 0.144 175.739 175.510 0.141 0.000 1.146 169 N CA 0.773 53.898 53.050 0.125 0.000 0.893 169 N CB 0.015 38.590 38.487 0.147 0.000 0.975 169 N HN 0.351 nan 8.380 nan 0.000 0.451 170 D N 1.089 121.542 120.400 0.087 0.000 2.608 170 D HA 0.074 4.712 4.640 -0.002 0.000 0.224 170 D C 0.947 177.202 176.300 -0.074 0.000 1.123 170 D CA -0.226 53.802 54.000 0.048 0.000 1.030 170 D CB 0.031 40.882 40.800 0.085 0.000 1.093 170 D HN 0.207 nan 8.370 nan 0.000 0.497 171 R N 1.994 122.373 120.500 -0.202 0.000 2.073 171 R HA -0.183 4.156 4.340 -0.002 0.000 0.234 171 R C 1.866 177.953 176.300 -0.354 0.000 1.134 171 R CA 1.402 57.160 56.100 -0.569 0.000 0.952 171 R CB -0.069 29.936 30.300 -0.492 0.000 0.850 171 R HN 0.394 nan 8.270 nan 0.000 0.433 172 A N 0.110 122.810 122.820 -0.199 0.000 1.958 172 A HA -0.200 4.119 4.320 -0.002 0.000 0.221 172 A C 2.179 179.678 177.584 -0.142 0.000 1.178 172 A CA 2.173 54.127 52.037 -0.137 0.000 0.642 172 A CB -0.523 18.433 19.000 -0.072 0.000 0.816 172 A HN 0.425 nan 8.150 nan 0.000 0.453 173 S N -2.191 113.412 115.700 -0.162 0.000 2.406 173 S HA -0.077 4.391 4.470 -0.002 0.000 0.228 173 S C 1.754 176.011 174.600 -0.572 0.000 1.020 173 S CA 1.104 59.178 58.200 -0.210 0.000 0.965 173 S CB -0.459 62.729 63.200 -0.019 0.000 0.798 173 S HN 0.764 nan 8.310 nan 0.000 0.488 174 Y N 2.342 122.091 120.300 -0.919 0.000 2.200 174 Y HA -0.099 4.450 4.550 -0.002 0.000 0.290 174 Y C 2.070 177.736 175.900 -0.389 0.000 1.137 174 Y CA 0.993 58.541 58.100 -0.920 0.000 1.163 174 Y CB -0.627 37.415 38.460 -0.696 0.000 0.988 174 Y HN 0.011 nan 8.280 nan 0.000 0.518 175 V N 1.504 121.135 119.914 -0.472 0.000 2.295 175 V HA -0.309 3.809 4.120 -0.002 0.000 0.246 175 V C 2.508 178.545 176.094 -0.097 0.000 1.049 175 V CA 2.316 64.368 62.300 -0.413 0.000 1.024 175 V CB -0.784 30.866 31.823 -0.288 0.000 0.648 175 V HN 0.435 nan 8.190 nan 0.000 0.447 176 K N 0.493 120.905 120.400 0.021 0.000 2.044 176 K HA -0.252 4.067 4.320 -0.002 0.000 0.210 176 K C 2.115 178.804 176.600 0.149 0.000 1.049 176 K CA 1.985 58.379 56.287 0.179 0.000 0.927 176 K CB -0.381 32.169 32.500 0.083 0.000 0.713 176 K HN 0.423 nan 8.250 nan 0.000 0.443 177 A N 0.333 123.163 122.820 0.017 0.000 1.930 177 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 177 A C 1.905 179.459 177.584 -0.049 0.000 1.175 177 A CA 1.306 53.382 52.037 0.066 0.000 0.627 177 A CB -1.110 18.008 19.000 0.196 0.000 0.815 177 A HN 0.735 nan 8.150 nan 0.000 0.443 178 W N -0.342 120.737 121.300 -0.368 0.000 2.325 178 W HA -0.237 4.422 4.660 -0.002 0.000 0.299 178 W C 1.697 177.970 176.519 -0.410 0.000 1.215 178 W CA 1.868 58.922 57.345 -0.486 0.000 1.244 178 W CB -0.451 28.530 29.460 -0.797 0.000 1.140 178 W HN 0.484 nan 8.180 nan 0.000 0.523 179 W N 0.462 121.700 121.300 -0.102 0.000 2.364 179 W HA -0.184 4.475 4.660 -0.002 0.000 0.281 179 W C 2.005 178.362 176.519 -0.270 0.000 1.219 179 W CA 1.022 58.279 57.345 -0.146 0.000 1.220 179 W CB -0.782 28.719 29.460 0.068 0.000 1.127 179 W HN -0.168 nan 8.180 nan 0.000 0.556 180 N N 0.125 118.710 118.700 -0.191 0.000 2.521 180 N HA 0.012 4.751 4.740 -0.002 0.000 0.188 180 N C 1.170 176.420 175.510 -0.433 0.000 1.146 180 N CA 0.901 53.735 53.050 -0.360 0.000 0.893 180 N CB 0.004 38.014 38.487 -0.794 0.000 0.975 180 N HN 0.314 nan 8.380 nan 0.000 0.451 181 L N -0.186 120.711 121.223 -0.543 0.000 2.840 181 L HA 0.203 4.541 4.340 -0.002 0.000 0.249 181 L C 0.180 176.633 176.870 -0.695 0.000 1.119 181 L CA 0.050 54.553 54.840 -0.562 0.000 0.930 181 L CB 0.716 42.450 42.059 -0.541 0.000 1.295 181 L HN -0.224 nan 8.230 nan 0.000 0.534 182 V N 2.644 121.997 119.914 -0.936 0.000 2.506 182 V HA -0.135 3.984 4.120 -0.002 0.000 0.296 182 V C 0.535 176.144 176.094 -0.809 0.000 1.004 182 V CA 0.384 62.038 62.300 -1.077 0.000 1.150 182 V CB -0.210 30.848 31.823 -1.275 0.000 0.911 182 V HN 0.292 nan 8.190 nan 0.000 0.476 183 N N 4.788 123.162 118.700 -0.542 0.000 2.482 183 N HA 0.119 4.858 4.740 -0.002 0.000 0.242 183 N C 0.537 175.952 175.510 -0.158 0.000 1.100 183 N CA -0.164 52.734 53.050 -0.253 0.000 0.946 183 N CB 0.394 38.817 38.487 -0.107 0.000 1.227 183 N HN 0.693 nan 8.380 nan 0.000 0.508 184 W N 2.508 123.845 121.300 0.061 0.000 2.465 184 W HA -0.027 4.632 4.660 -0.002 0.000 0.268 184 W C 1.562 178.089 176.519 0.014 0.000 1.242 184 W CA -0.252 57.112 57.345 0.031 0.000 1.248 184 W CB 0.063 29.535 29.460 0.020 0.000 1.118 184 W HN 0.477 nan 8.180 nan 0.000 0.587 185 N N 0.275 119.161 118.700 0.310 0.000 2.084 185 N HA -0.207 4.532 4.740 -0.002 0.000 0.190 185 N C 1.425 177.046 175.510 0.183 0.000 1.030 185 N CA 1.466 54.651 53.050 0.224 0.000 0.849 185 N CB -1.067 37.549 38.487 0.215 0.000 1.012 185 N HN 0.025 nan 8.380 nan 0.000 0.423 186 F N 1.590 121.551 119.950 0.019 0.000 2.095 186 F HA -0.105 4.421 4.527 -0.002 0.000 0.298 186 F C 2.122 177.921 175.800 -0.001 0.000 1.104 186 F CA 1.278 59.259 58.000 -0.032 0.000 1.232 186 F CB -0.766 38.163 39.000 -0.119 0.000 0.987 186 F HN 0.051 nan 8.300 nan 0.000 0.475 187 A N 0.592 123.390 122.820 -0.036 0.000 1.873 187 A HA -0.290 4.029 4.320 -0.002 0.000 0.218 187 A C 2.207 179.774 177.584 -0.029 0.000 1.193 187 A CA 2.140 54.158 52.037 -0.030 0.000 0.629 187 A CB -1.163 17.960 19.000 0.206 0.000 0.826 187 A HN 0.521 nan 8.150 nan 0.000 0.447 188 N N -0.516 118.190 118.700 0.009 0.000 2.120 188 N HA -0.174 4.565 4.740 -0.002 0.000 0.188 188 N C 1.783 177.280 175.510 -0.023 0.000 1.024 188 N CA 1.590 54.627 53.050 -0.021 0.000 0.852 188 N CB -0.371 38.090 38.487 -0.042 0.000 1.003 188 N HN 0.797 nan 8.380 nan 0.000 0.424 189 E N 0.296 120.481 120.200 -0.025 0.000 2.150 189 E HA -0.103 4.246 4.350 -0.002 0.000 0.193 189 E C 1.134 177.706 176.600 -0.047 0.000 0.985 189 E CA 0.827 57.219 56.400 -0.013 0.000 0.814 189 E CB 0.132 29.850 29.700 0.031 0.000 0.752 189 E HN 0.248 nan 8.360 nan 0.000 0.466 190 N N 0.630 119.248 118.700 -0.136 0.000 2.207 190 N HA -0.116 4.623 4.740 -0.002 0.000 0.182 190 N C 1.839 177.344 175.510 -0.009 0.000 1.020 190 N CA 0.579 53.572 53.050 -0.095 0.000 0.858 190 N CB -0.309 38.063 38.487 -0.193 0.000 0.991 190 N HN 0.190 nan 8.380 nan 0.000 0.427 191 L N 1.999 123.215 121.223 -0.011 0.000 2.046 191 L HA -0.080 4.259 4.340 -0.002 0.000 0.208 191 L C 2.177 179.051 176.870 0.007 0.000 1.077 191 L CA 1.730 56.575 54.840 0.009 0.000 0.747 191 L CB -0.471 41.590 42.059 0.004 0.000 0.896 191 L HN 0.034 nan 8.230 nan 0.000 0.432 192 K N -0.519 119.882 120.400 0.002 0.000 1.985 192 K HA -0.248 4.071 4.320 -0.002 0.000 0.210 192 K C 2.339 178.950 176.600 0.017 0.000 1.047 192 K CA 1.796 58.088 56.287 0.008 0.000 0.932 192 K CB -0.155 32.351 32.500 0.010 0.000 0.716 192 K HN 0.247 nan 8.250 nan 0.000 0.439 193 K N -0.090 120.324 120.400 0.024 0.000 2.032 193 K HA -0.148 4.171 4.320 -0.002 0.000 0.209 193 K C 2.062 178.683 176.600 0.034 0.000 1.048 193 K CA 1.299 57.607 56.287 0.036 0.000 0.927 193 K CB -0.157 32.374 32.500 0.052 0.000 0.712 193 K HN 0.233 nan 8.250 nan 0.000 0.441 194 A N 1.096 123.936 122.820 0.035 0.000 1.877 194 A HA -0.186 4.133 4.320 -0.002 0.000 0.216 194 A C 2.101 179.697 177.584 0.020 0.000 1.186 194 A CA 1.673 53.729 52.037 0.032 0.000 0.620 194 A CB -0.448 18.575 19.000 0.038 0.000 0.822 194 A HN 0.290 nan 8.150 nan 0.000 0.443 195 M N -1.047 118.563 119.600 0.016 0.000 2.296 195 M HA -0.191 4.287 4.480 -0.002 0.000 0.265 195 M C 2.340 178.645 176.300 0.009 0.000 1.064 195 M CA 1.281 56.587 55.300 0.009 0.000 1.109 195 M CB -0.339 32.264 32.600 0.006 0.000 1.396 195 M HN 0.528 nan 8.290 nan 0.000 0.430 196 Q N 0.306 120.114 119.800 0.013 0.000 2.119 196 Q HA -0.098 4.241 4.340 -0.002 0.000 0.201 196 Q C 0.049 176.056 176.000 0.013 0.000 0.972 196 Q CA 0.958 56.770 55.803 0.014 0.000 0.847 196 Q CB 0.226 28.975 28.738 0.018 0.000 0.903 196 Q HN 0.197 nan 8.270 nan 0.000 0.433 197 K N 0.000 120.408 120.400 0.014 0.000 2.780 197 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 197 K CA 0.000 56.293 56.287 0.010 0.000 0.838 197 K CB 0.000 32.503 32.500 0.005 0.000 1.064 197 K HN 0.000 nan 8.250 nan 0.000 0.543