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 1ank_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIILLGAPG AGKGTQAQFI MEKYGIPQIS TGDMLRAAVK SGSELGKQAK DATA SEQUENCE DIMDAGKLVT DELVIALVKE RIAQEDCRNG FLLDGFPRTI PQADAMKEAG DATA SEQUENCE INVDYVLEFD VPDELIVDRI VGRRVHAPSG RVYHVKFNPP KVEGKDDVTG DATA SEQUENCE EELTTRKDDQ EETVRKRLVE YHQMTAPLIG YYSKEAEAGN TKYAKVDGTK DATA SEQUENCE PVAEVRADLE KILG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.190 176.300 -0.184 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.081 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 R N -1.000 119.364 120.500 -0.226 0.000 2.664 2 R HA 0.794 nan 4.340 nan 0.000 0.286 2 R C -1.269 174.961 176.300 -0.117 0.000 0.967 2 R CA -0.944 54.930 56.100 -0.376 0.000 0.933 2 R CB 2.760 32.726 30.300 -0.558 0.000 1.146 2 R HN 0.139 8.468 8.270 -0.162 -0.156 0.468 3 I N 1.351 121.899 120.570 -0.037 0.000 2.722 3 I HA 0.611 nan 4.170 nan 0.000 0.295 3 I C -1.812 174.331 176.117 0.044 0.000 1.161 3 I CA -0.791 60.520 61.300 0.019 0.000 1.032 3 I CB 4.645 42.637 38.000 -0.013 0.000 1.244 3 I HN 0.198 8.399 8.210 -0.016 0.000 0.421 4 I N 4.092 124.652 120.570 -0.018 0.000 2.406 4 I HA 0.561 nan 4.170 nan 0.000 0.290 4 I C -1.492 174.599 176.117 -0.042 0.000 0.999 4 I CA -1.193 60.079 61.300 -0.047 0.000 1.124 4 I CB 2.499 40.377 38.000 -0.202 0.000 1.289 4 I HN 0.669 8.852 8.210 -0.046 0.000 0.441 5 L N 6.170 127.395 121.223 0.004 0.000 2.259 5 L HA 0.489 nan 4.340 nan 0.000 0.288 5 L C -1.689 175.190 176.870 0.014 0.000 1.051 5 L CA -0.925 53.943 54.840 0.047 0.000 0.824 5 L CB -0.313 41.724 42.059 -0.036 0.000 1.206 5 L HN 0.242 8.478 8.230 0.011 0.000 0.429 6 L N 5.475 126.735 121.223 0.062 0.000 2.317 6 L HA 0.457 nan 4.340 nan 0.000 0.281 6 L C -1.983 174.979 176.870 0.154 0.000 1.024 6 L CA -1.436 53.450 54.840 0.076 0.000 0.810 6 L CB 3.064 45.151 42.059 0.046 0.000 1.240 6 L HN 0.371 8.664 8.230 0.106 0.000 0.427 7 G N 1.622 110.499 108.800 0.127 0.000 2.325 7 G HA2 0.053 nan 3.960 nan 0.000 0.297 7 G HA3 0.053 nan 3.960 nan 0.000 0.297 7 G C -2.103 172.633 174.900 -0.273 0.000 1.448 7 G CA -0.246 44.886 45.100 0.052 0.000 0.838 7 G HN -0.363 8.010 8.290 0.139 0.000 0.579 8 A N -1.120 121.366 122.820 -0.556 0.000 2.296 8 A HA 0.373 nan 4.320 nan 0.000 0.264 8 A C -2.022 175.260 177.584 -0.503 0.000 1.097 8 A CA -2.420 48.982 52.037 -1.059 0.000 0.811 8 A CB -0.451 18.072 19.000 -0.794 0.000 1.072 8 A HN 0.360 8.335 8.150 -0.291 0.000 0.495 9 P HA -0.069 nan 4.420 nan 0.000 0.271 9 P C -0.219 176.992 177.300 -0.149 0.000 1.216 9 P CA 1.248 64.225 63.100 -0.205 0.000 0.771 9 P CB 0.063 31.681 31.700 -0.138 0.000 0.864 10 G N 2.325 111.061 108.800 -0.107 0.000 2.143 10 G HA2 -0.392 nan 3.960 nan 0.000 0.249 10 G HA3 -0.392 nan 3.960 nan 0.000 0.249 10 G C 0.299 175.156 174.900 -0.072 0.000 0.981 10 G CA 0.289 45.352 45.100 -0.060 0.000 0.665 10 G HN 0.334 8.557 8.290 -0.111 0.000 0.528 11 A N -0.338 122.412 122.820 -0.116 0.000 2.067 11 A HA -0.012 nan 4.320 nan 0.000 0.217 11 A C -0.076 177.455 177.584 -0.089 0.000 1.156 11 A CA 1.492 53.481 52.037 -0.079 0.000 0.683 11 A CB 0.218 19.172 19.000 -0.077 0.000 0.808 11 A HN -0.590 7.418 8.150 -0.156 0.048 0.455 12 G N -4.595 104.095 108.800 -0.183 0.000 2.159 12 G HA2 -0.376 nan 3.960 nan 0.000 0.170 12 G HA3 -0.376 nan 3.960 nan 0.000 0.170 12 G C 0.716 175.366 174.900 -0.417 0.000 1.007 12 G CA -0.108 44.873 45.100 -0.199 0.000 0.672 12 G HN -0.023 8.127 8.290 -0.189 0.027 0.507 13 K N 1.416 121.451 120.400 -0.609 0.000 2.009 13 K HA -0.370 nan 4.320 nan 0.000 0.210 13 K C 1.712 178.115 176.600 -0.329 0.000 1.049 13 K CA 3.228 59.097 56.287 -0.697 0.000 0.929 13 K CB -0.489 31.711 32.500 -0.501 0.000 0.714 13 K HN 0.292 8.246 8.250 -0.494 0.000 0.440 14 G N -2.101 106.576 108.800 -0.206 0.000 2.418 14 G HA2 -0.262 nan 3.960 nan 0.000 0.217 14 G HA3 -0.262 nan 3.960 nan 0.000 0.217 14 G C 1.334 176.184 174.900 -0.084 0.000 1.158 14 G CA 1.903 46.934 45.100 -0.114 0.000 0.771 14 G HN 0.463 8.629 8.290 -0.206 0.000 0.545 15 T N 3.651 118.150 114.554 -0.090 0.000 2.759 15 T HA -0.292 nan 4.350 nan 0.000 0.269 15 T C 2.361 177.058 174.700 -0.005 0.000 1.042 15 T CA 4.068 66.133 62.100 -0.058 0.000 1.140 15 T CB -0.767 68.068 68.868 -0.054 0.000 0.864 15 T HN -0.070 8.101 8.240 -0.114 0.000 0.455 16 Q N -0.609 119.190 119.800 -0.002 0.000 2.302 16 Q HA -0.011 nan 4.340 nan 0.000 0.202 16 Q C 2.050 178.153 176.000 0.172 0.000 0.936 16 Q CA 1.584 57.467 55.803 0.132 0.000 0.886 16 Q CB -0.616 28.250 28.738 0.213 0.000 0.986 16 Q HN -0.513 7.596 8.270 -0.089 0.107 0.487 17 A N 0.887 123.738 122.820 0.052 0.000 1.892 17 A HA -0.444 nan 4.320 nan 0.000 0.218 17 A C 1.991 179.612 177.584 0.060 0.000 1.188 17 A CA 3.389 55.449 52.037 0.039 0.000 0.631 17 A CB -1.049 17.945 19.000 -0.011 0.000 0.822 17 A HN 0.233 8.368 8.150 -0.024 0.000 0.447 18 Q N -1.388 118.446 119.800 0.057 0.000 2.082 18 Q HA -0.464 nan 4.340 nan 0.000 0.211 18 Q C 2.184 178.248 176.000 0.108 0.000 1.002 18 Q CA 2.976 58.816 55.803 0.061 0.000 0.868 18 Q CB -0.243 28.518 28.738 0.038 0.000 0.931 18 Q HN -0.546 7.743 8.270 0.033 0.000 0.414 19 F N -0.042 119.922 119.950 0.024 0.000 2.171 19 F HA -0.267 nan 4.527 nan 0.000 0.300 19 F C 1.409 177.278 175.800 0.114 0.000 1.090 19 F CA 2.765 60.796 58.000 0.053 0.000 1.293 19 F CB 0.169 39.198 39.000 0.049 0.000 1.013 19 F HN -0.786 7.688 8.300 0.290 0.000 0.486 20 I N -0.328 120.199 120.570 -0.073 0.000 2.394 20 I HA -0.533 nan 4.170 nan 0.000 0.251 20 I C 1.964 178.064 176.117 -0.028 0.000 1.136 20 I CA 3.409 64.633 61.300 -0.126 0.000 1.425 20 I CB -0.763 37.198 38.000 -0.064 0.000 1.079 20 I HN 0.272 8.481 8.210 0.149 0.090 0.425 21 M N 0.503 120.091 119.600 -0.020 0.000 2.156 21 M HA -0.417 nan 4.480 nan 0.000 0.264 21 M C 1.918 178.206 176.300 -0.019 0.000 1.067 21 M CA 4.222 59.524 55.300 0.003 0.000 1.131 21 M CB -0.076 32.533 32.600 0.014 0.000 1.368 21 M HN 0.588 8.673 8.290 -0.002 0.203 0.416 22 E N 0.027 120.197 120.200 -0.050 0.000 2.017 22 E HA -0.337 nan 4.350 nan 0.000 0.193 22 E C 1.840 178.361 176.600 -0.132 0.000 0.997 22 E CA 3.025 59.389 56.400 -0.060 0.000 0.804 22 E CB -0.031 29.655 29.700 -0.023 0.000 0.757 22 E HN 0.004 8.340 8.360 -0.041 0.000 0.448 23 K N -1.904 118.328 120.400 -0.281 0.000 1.978 23 K HA -0.233 nan 4.320 nan 0.000 0.214 23 K C 2.189 178.548 176.600 -0.403 0.000 1.049 23 K CA 2.244 58.268 56.287 -0.439 0.000 0.939 23 K CB 0.093 32.085 32.500 -0.846 0.000 0.721 23 K HN -0.379 7.648 8.250 -0.372 0.000 0.441 24 Y N -4.412 115.753 120.300 -0.225 0.000 2.519 24 Y HA -0.090 nan 4.550 nan 0.000 0.287 24 Y C 1.250 177.097 175.900 -0.088 0.000 1.128 24 Y CA 0.332 58.351 58.100 -0.135 0.000 1.282 24 Y CB 0.174 38.558 38.460 -0.127 0.000 1.027 24 Y HN -0.249 8.160 8.280 0.216 0.000 0.551 25 G N -1.768 107.059 108.800 0.044 0.000 2.184 25 G HA2 -0.442 nan 3.960 nan 0.000 0.264 25 G HA3 -0.442 nan 3.960 nan 0.000 0.264 25 G C -0.392 174.533 174.900 0.041 0.000 0.975 25 G CA 0.331 45.446 45.100 0.025 0.000 0.642 25 G HN -0.135 8.040 8.290 0.023 0.129 0.536 26 I N -1.342 119.263 120.570 0.058 0.000 2.529 26 I HA 0.282 nan 4.170 nan 0.000 0.284 26 I C -2.085 174.066 176.117 0.056 0.000 1.082 26 I CA -2.992 58.338 61.300 0.049 0.000 1.406 26 I CB 0.363 38.379 38.000 0.027 0.000 1.405 26 I HN -0.600 7.599 8.210 0.086 0.062 0.548 27 P HA -0.059 nan 4.420 nan 0.000 0.269 27 P C -1.766 175.579 177.300 0.075 0.000 1.215 27 P CA -0.343 62.797 63.100 0.067 0.000 0.780 27 P CB 0.854 32.596 31.700 0.070 0.000 0.898 28 Q N 0.448 120.273 119.800 0.041 0.000 2.340 28 Q HA 0.366 nan 4.340 nan 0.000 0.259 28 Q C -0.495 175.505 176.000 0.000 0.000 0.964 28 Q CA -1.199 54.621 55.803 0.029 0.000 0.900 28 Q CB 0.986 29.732 28.738 0.014 0.000 1.228 28 Q HN 0.222 8.509 8.270 0.028 0.000 0.449 29 I N 3.734 124.296 120.570 -0.013 0.000 2.371 29 I HA 0.437 nan 4.170 nan 0.000 0.282 29 I C -2.055 174.017 176.117 -0.074 0.000 1.031 29 I CA -1.399 59.854 61.300 -0.078 0.000 1.180 29 I CB 0.262 38.156 38.000 -0.176 0.000 1.336 29 I HN 0.761 8.983 8.210 0.020 0.000 0.467 30 S N 5.726 121.388 115.700 -0.063 0.000 2.454 30 S HA 0.478 nan 4.470 nan 0.000 0.306 30 S C 0.967 175.533 174.600 -0.057 0.000 1.100 30 S CA -3.020 55.152 58.200 -0.046 0.000 1.087 30 S CB 2.229 65.409 63.200 -0.034 0.000 1.019 30 S HN 0.206 8.480 8.310 -0.061 0.000 0.480 31 T N 4.212 118.741 114.554 -0.041 0.000 2.777 31 T HA -0.033 nan 4.350 nan 0.000 0.266 31 T C 1.672 176.359 174.700 -0.022 0.000 1.040 31 T CA 3.324 65.401 62.100 -0.039 0.000 1.141 31 T CB -0.269 68.609 68.868 0.017 0.000 0.868 31 T HN 0.403 8.636 8.240 -0.012 0.000 0.444 32 G N 1.069 109.863 108.800 -0.009 0.000 2.432 32 G HA2 -0.313 nan 3.960 nan 0.000 0.219 32 G HA3 -0.313 nan 3.960 nan 0.000 0.219 32 G C 0.694 175.582 174.900 -0.020 0.000 1.135 32 G CA 2.036 47.130 45.100 -0.010 0.000 0.767 32 G HN 0.063 8.352 8.290 -0.003 0.000 0.550 33 D N 2.046 122.430 120.400 -0.027 0.000 2.084 33 D HA -0.138 nan 4.640 nan 0.000 0.196 33 D C 2.082 178.361 176.300 -0.036 0.000 0.985 33 D CA 2.776 56.758 54.000 -0.031 0.000 0.826 33 D CB -0.186 40.593 40.800 -0.034 0.000 0.978 33 D HN -0.804 7.531 8.370 -0.028 0.018 0.456 34 M N -0.050 119.523 119.600 -0.044 0.000 2.115 34 M HA -0.503 nan 4.480 nan 0.000 0.258 34 M C 2.433 178.710 176.300 -0.039 0.000 1.071 34 M CA 4.334 59.605 55.300 -0.050 0.000 1.100 34 M CB 0.107 32.665 32.600 -0.070 0.000 1.292 34 M HN -0.484 7.778 8.290 -0.048 0.000 0.415 35 L N -3.196 118.008 121.223 -0.032 0.000 2.081 35 L HA -0.442 nan 4.340 nan 0.000 0.212 35 L C 2.337 179.195 176.870 -0.020 0.000 1.080 35 L CA 2.966 57.793 54.840 -0.022 0.000 0.754 35 L CB -0.831 41.220 42.059 -0.012 0.000 0.893 35 L HN 0.533 8.633 8.230 -0.032 0.110 0.433 36 R N -2.474 118.014 120.500 -0.021 0.000 2.189 36 R HA -0.271 nan 4.340 nan 0.000 0.218 36 R C 2.125 178.411 176.300 -0.024 0.000 1.074 36 R CA 2.861 58.949 56.100 -0.020 0.000 0.991 36 R CB -0.219 30.069 30.300 -0.020 0.000 0.883 36 R HN -0.458 7.776 8.270 -0.022 0.022 0.457 37 A N -0.699 122.104 122.820 -0.028 0.000 1.878 37 A HA -0.023 nan 4.320 nan 0.000 0.213 37 A C 1.495 179.063 177.584 -0.026 0.000 1.192 37 A CA 2.625 54.644 52.037 -0.030 0.000 0.619 37 A CB -0.672 18.307 19.000 -0.035 0.000 0.837 37 A HN -0.373 7.610 8.150 -0.029 0.149 0.446 38 A N -1.839 120.966 122.820 -0.026 0.000 1.908 38 A HA -0.283 nan 4.320 nan 0.000 0.218 38 A C 1.870 179.443 177.584 -0.018 0.000 1.181 38 A CA 3.331 55.355 52.037 -0.023 0.000 0.627 38 A CB -0.420 18.566 19.000 -0.024 0.000 0.818 38 A HN -0.031 8.028 8.150 -0.028 0.074 0.445 39 V N -4.880 115.024 119.914 -0.017 0.000 2.719 39 V HA -0.220 nan 4.120 nan 0.000 0.252 39 V C 1.043 177.128 176.094 -0.014 0.000 1.065 39 V CA 2.845 65.137 62.300 -0.013 0.000 1.086 39 V CB -0.792 31.024 31.823 -0.011 0.000 0.700 39 V HN -0.423 7.756 8.190 -0.017 0.000 0.467 40 K N 1.599 121.989 120.400 -0.017 0.000 1.991 40 K HA -0.197 nan 4.320 nan 0.000 0.207 40 K C 2.001 178.591 176.600 -0.016 0.000 1.045 40 K CA 2.097 58.374 56.287 -0.017 0.000 0.937 40 K CB 0.670 33.157 32.500 -0.021 0.000 0.720 40 K HN -0.424 7.704 8.250 -0.019 0.111 0.438 41 S N -2.641 113.048 115.700 -0.018 0.000 2.447 41 S HA -0.126 nan 4.470 nan 0.000 0.233 41 S C 0.950 175.541 174.600 -0.014 0.000 1.006 41 S CA 1.030 59.219 58.200 -0.017 0.000 0.957 41 S CB 0.745 63.933 63.200 -0.019 0.000 0.773 41 S HN -0.030 8.268 8.310 -0.020 0.000 0.507 42 G N 0.824 109.616 108.800 -0.014 0.000 2.131 42 G HA2 -0.373 nan 3.960 nan 0.000 0.223 42 G HA3 -0.373 nan 3.960 nan 0.000 0.223 42 G C -0.889 174.003 174.900 -0.012 0.000 0.990 42 G CA -0.348 44.745 45.100 -0.012 0.000 0.671 42 G HN -0.276 7.876 8.290 -0.015 0.129 0.521 43 S N 0.161 115.852 115.700 -0.015 0.000 2.563 43 S HA -0.247 nan 4.470 nan 0.000 0.294 43 S C 0.112 174.704 174.600 -0.014 0.000 1.279 43 S CA 0.387 58.578 58.200 -0.016 0.000 1.069 43 S CB 0.775 63.963 63.200 -0.020 0.000 0.828 43 S HN -0.128 8.095 8.310 -0.016 0.078 0.497 44 E N 2.722 122.915 120.200 -0.013 0.000 2.097 44 E HA -0.262 nan 4.350 nan 0.000 0.196 44 E C 0.332 176.925 176.600 -0.012 0.000 1.000 44 E CA 2.546 58.940 56.400 -0.011 0.000 0.804 44 E CB 0.211 29.905 29.700 -0.010 0.000 0.740 44 E HN 0.399 8.752 8.360 -0.013 0.000 0.454 45 L N -1.951 119.263 121.223 -0.016 0.000 2.265 45 L HA -0.058 nan 4.340 nan 0.000 0.288 45 L C 0.108 176.966 176.870 -0.020 0.000 1.058 45 L CA 0.354 55.182 54.840 -0.018 0.000 0.809 45 L CB 0.373 42.417 42.059 -0.024 0.000 1.179 45 L HN -0.805 7.411 8.230 -0.018 0.004 0.429 46 G N 5.404 114.194 108.800 -0.016 0.000 2.225 46 G HA2 -0.438 nan 3.960 nan 0.000 0.254 46 G HA3 -0.438 nan 3.960 nan 0.000 0.254 46 G C 0.345 175.238 174.900 -0.012 0.000 0.988 46 G CA 0.636 45.727 45.100 -0.015 0.000 0.625 46 G HN 0.367 8.739 8.290 -0.012 -0.088 0.527 47 K N 0.771 121.165 120.400 -0.011 0.000 2.439 47 K HA -0.241 nan 4.320 nan 0.000 0.197 47 K C 1.254 177.851 176.600 -0.006 0.000 1.041 47 K CA 2.094 58.375 56.287 -0.009 0.000 0.970 47 K CB -0.495 32.000 32.500 -0.009 0.000 0.773 47 K HN -0.259 7.922 8.250 -0.012 0.062 0.479 48 Q N -1.508 118.290 119.800 -0.004 0.000 2.432 48 Q HA -0.060 nan 4.340 nan 0.000 0.205 48 Q C 1.000 177.000 176.000 0.001 0.000 0.945 48 Q CA 1.780 57.582 55.803 -0.001 0.000 0.924 48 Q CB -0.713 28.025 28.738 0.000 0.000 1.016 48 Q HN 0.009 8.211 8.270 -0.005 0.066 0.503 49 A N -0.858 121.962 122.820 -0.000 0.000 2.121 49 A HA -0.202 nan 4.320 nan 0.000 0.218 49 A C 0.803 178.389 177.584 0.002 0.000 1.154 49 A CA 1.853 53.891 52.037 0.002 0.000 0.679 49 A CB -0.457 18.544 19.000 0.002 0.000 0.795 49 A HN -0.372 7.617 8.150 -0.003 0.160 0.458 50 K N -0.764 119.635 120.400 -0.001 0.000 2.013 50 K HA -0.468 nan 4.320 nan 0.000 0.225 50 K C 1.673 178.274 176.600 0.001 0.000 1.056 50 K CA 4.084 60.370 56.287 -0.001 0.000 0.971 50 K CB -0.549 31.950 32.500 -0.002 0.000 0.731 50 K HN -0.313 7.882 8.250 -0.002 0.054 0.450 51 D N -1.809 118.593 120.400 0.002 0.000 2.104 51 D HA -0.237 nan 4.640 nan 0.000 0.194 51 D C 2.822 179.125 176.300 0.006 0.000 0.994 51 D CA 3.342 57.344 54.000 0.004 0.000 0.830 51 D CB -0.676 40.127 40.800 0.004 0.000 0.959 51 D HN 0.290 8.661 8.370 0.002 0.000 0.452 52 I N 0.512 121.086 120.570 0.007 0.000 2.179 52 I HA -0.498 nan 4.170 nan 0.000 0.242 52 I C 1.890 178.014 176.117 0.011 0.000 1.088 52 I CA 3.191 64.497 61.300 0.010 0.000 1.357 52 I CB -0.045 37.962 38.000 0.012 0.000 1.051 52 I HN -0.866 7.348 8.210 0.007 0.000 0.409 53 M N -0.838 118.767 119.600 0.009 0.000 2.082 53 M HA -0.554 nan 4.480 nan 0.000 0.258 53 M C 2.756 179.061 176.300 0.007 0.000 1.069 53 M CA 4.232 59.536 55.300 0.008 0.000 1.102 53 M CB -0.440 32.163 32.600 0.004 0.000 1.336 53 M HN 0.087 8.382 8.290 0.008 0.000 0.404 54 D N -0.483 119.920 120.400 0.006 0.000 2.149 54 D HA -0.226 nan 4.640 nan 0.000 0.198 54 D C 1.531 177.836 176.300 0.008 0.000 0.990 54 D CA 2.838 56.842 54.000 0.005 0.000 0.839 54 D CB -0.479 40.323 40.800 0.004 0.000 0.948 54 D HN -0.230 8.143 8.370 0.005 0.000 0.460 55 A N -4.414 118.412 122.820 0.010 0.000 2.121 55 A HA -0.068 nan 4.320 nan 0.000 0.218 55 A C 0.404 177.998 177.584 0.015 0.000 1.154 55 A CA 0.964 53.008 52.037 0.012 0.000 0.679 55 A CB 0.361 19.369 19.000 0.012 0.000 0.795 55 A HN -0.337 7.718 8.150 0.009 0.101 0.458 56 G N -3.752 105.057 108.800 0.015 0.000 2.157 56 G HA2 -0.415 nan 3.960 nan 0.000 0.248 56 G HA3 -0.415 nan 3.960 nan 0.000 0.248 56 G C -0.350 174.563 174.900 0.023 0.000 0.979 56 G CA 0.154 45.265 45.100 0.018 0.000 0.650 56 G HN -0.067 8.038 8.290 0.013 0.192 0.529 57 K N -1.136 119.276 120.400 0.021 0.000 2.090 57 K HA 0.135 nan 4.320 nan 0.000 0.250 57 K C -0.219 176.395 176.600 0.024 0.000 1.004 57 K CA -1.254 55.047 56.287 0.023 0.000 0.919 57 K CB 1.343 33.855 32.500 0.020 0.000 1.045 57 K HN -0.550 7.653 8.250 0.018 0.058 0.471 58 L N 1.014 122.253 121.223 0.027 0.000 2.417 58 L HA -0.002 nan 4.340 nan 0.000 0.268 58 L C 0.080 176.966 176.870 0.026 0.000 1.158 58 L CA 0.005 54.862 54.840 0.029 0.000 0.819 58 L CB 0.703 42.779 42.059 0.029 0.000 1.112 58 L HN -0.055 8.362 8.230 0.027 -0.171 0.458 59 V N 2.168 122.099 119.914 0.029 0.000 3.083 59 V HA 0.100 nan 4.120 nan 0.000 0.306 59 V C -0.056 176.057 176.094 0.031 0.000 1.077 59 V CA -0.334 61.983 62.300 0.028 0.000 1.073 59 V CB 1.395 33.235 31.823 0.029 0.000 1.081 59 V HN -0.042 8.169 8.190 0.034 0.000 0.474 60 T N 1.087 115.657 114.554 0.027 0.000 2.888 60 T HA 0.003 nan 4.350 nan 0.000 0.301 60 T C 1.166 175.889 174.700 0.039 0.000 1.001 60 T CA -0.699 61.417 62.100 0.028 0.000 1.147 60 T CB 0.696 69.577 68.868 0.021 0.000 0.931 60 T HN 0.067 8.321 8.240 0.023 0.000 0.541 61 D N 5.983 126.406 120.400 0.038 0.000 2.192 61 D HA -0.400 nan 4.640 nan 0.000 0.189 61 D C 2.093 178.434 176.300 0.069 0.000 1.007 61 D CA 3.547 57.579 54.000 0.052 0.000 0.859 61 D CB -0.207 40.610 40.800 0.028 0.000 0.936 61 D HN 0.483 8.869 8.370 0.027 0.000 0.447 62 E N -1.649 118.579 120.200 0.046 0.000 2.333 62 E HA -0.202 nan 4.350 nan 0.000 0.198 62 E C 2.040 178.661 176.600 0.036 0.000 1.007 62 E CA 2.178 58.602 56.400 0.041 0.000 0.845 62 E CB -0.295 29.422 29.700 0.027 0.000 0.766 62 E HN 0.241 8.616 8.360 0.035 0.007 0.507 63 L N -2.075 119.169 121.223 0.035 0.000 2.298 63 L HA -0.036 nan 4.340 nan 0.000 0.209 63 L C 1.892 178.775 176.870 0.021 0.000 1.084 63 L CA 1.988 56.840 54.840 0.021 0.000 0.816 63 L CB 0.894 42.963 42.059 0.016 0.000 0.967 63 L HN 0.148 8.239 8.230 0.039 0.162 0.460 64 V N 1.389 121.337 119.914 0.057 0.000 2.379 64 V HA -0.396 nan 4.120 nan 0.000 0.245 64 V C 1.784 177.905 176.094 0.046 0.000 1.044 64 V CA 4.725 67.068 62.300 0.072 0.000 1.036 64 V CB -0.432 31.499 31.823 0.180 0.000 0.664 64 V HN -0.607 7.626 8.190 0.072 0.000 0.453 65 I N -1.455 119.193 120.570 0.130 0.000 2.335 65 I HA -0.540 nan 4.170 nan 0.000 0.251 65 I C 1.301 177.411 176.117 -0.011 0.000 1.129 65 I CA 4.321 65.695 61.300 0.122 0.000 1.402 65 I CB -0.533 37.565 38.000 0.163 0.000 1.069 65 I HN 0.447 8.743 8.210 0.143 0.000 0.424 66 A N -0.681 122.128 122.820 -0.018 0.000 1.898 66 A HA -0.190 nan 4.320 nan 0.000 0.214 66 A C 1.866 179.401 177.584 -0.082 0.000 1.183 66 A CA 2.818 54.831 52.037 -0.040 0.000 0.622 66 A CB -0.783 18.204 19.000 -0.022 0.000 0.824 66 A HN -0.506 7.535 8.150 0.004 0.112 0.444 67 L N -1.094 120.071 121.223 -0.097 0.000 2.013 67 L HA -0.465 nan 4.340 nan 0.000 0.212 67 L C 2.226 178.978 176.870 -0.196 0.000 1.073 67 L CA 3.742 58.506 54.840 -0.128 0.000 0.753 67 L CB -0.153 41.831 42.059 -0.125 0.000 0.890 67 L HN -0.654 7.532 8.230 -0.073 0.000 0.432 68 V N -1.538 118.195 119.914 -0.301 0.000 2.233 68 V HA -0.609 nan 4.120 nan 0.000 0.247 68 V C 2.041 177.963 176.094 -0.286 0.000 1.050 68 V CA 4.758 66.805 62.300 -0.422 0.000 1.010 68 V CB -0.985 30.393 31.823 -0.741 0.000 0.637 68 V HN -0.302 7.706 8.190 -0.304 0.000 0.444 69 K N -1.553 118.729 120.400 -0.197 0.000 2.160 69 K HA -0.355 nan 4.320 nan 0.000 0.206 69 K C 2.363 178.901 176.600 -0.103 0.000 1.047 69 K CA 3.122 59.338 56.287 -0.120 0.000 0.930 69 K CB -0.443 32.020 32.500 -0.062 0.000 0.720 69 K HN -0.613 7.525 8.250 -0.185 0.000 0.450 70 E N -3.172 116.965 120.200 -0.105 0.000 2.106 70 E HA -0.192 nan 4.350 nan 0.000 0.192 70 E C 0.939 177.481 176.600 -0.096 0.000 0.984 70 E CA 2.434 58.784 56.400 -0.083 0.000 0.806 70 E CB 0.078 29.734 29.700 -0.073 0.000 0.750 70 E HN -0.365 7.907 8.360 -0.117 0.018 0.458 71 R N -1.764 118.653 120.500 -0.138 0.000 2.062 71 R HA -0.097 nan 4.340 nan 0.000 0.226 71 R C 1.393 177.608 176.300 -0.143 0.000 1.125 71 R CA 0.615 56.629 56.100 -0.142 0.000 0.966 71 R CB 0.776 30.964 30.300 -0.187 0.000 0.861 71 R HN -0.509 7.542 8.270 -0.168 0.118 0.433 72 I N 0.483 120.938 120.570 -0.191 0.000 2.453 72 I HA -0.280 nan 4.170 nan 0.000 0.300 72 I C -1.018 175.060 176.117 -0.065 0.000 1.159 72 I CA 2.159 63.362 61.300 -0.161 0.000 1.379 72 I CB -1.328 36.538 38.000 -0.224 0.000 1.460 72 I HN 0.010 7.972 8.210 -0.228 0.112 0.601 73 A N 5.730 128.530 122.820 -0.033 0.000 2.425 73 A HA -0.087 nan 4.320 nan 0.000 0.219 73 A C -0.284 177.295 177.584 -0.009 0.000 2.870 73 A CA 0.454 52.485 52.037 -0.010 0.000 1.554 73 A CB 0.525 19.514 19.000 -0.019 0.000 0.261 73 A HN 0.340 8.459 8.150 -0.034 0.010 0.535 74 Q N 1.221 121.008 119.800 -0.022 0.000 3.159 74 Q HA -0.183 nan 4.340 nan 0.000 0.280 74 Q C -0.524 175.474 176.000 -0.004 0.000 1.403 74 Q CA -0.360 55.433 55.803 -0.017 0.000 0.957 74 Q CB -1.320 27.400 28.738 -0.029 0.000 1.729 74 Q HN -0.312 7.823 8.270 -0.039 0.111 0.551 75 E N 0.044 120.248 120.200 0.006 0.000 2.165 75 E HA -0.380 nan 4.350 nan 0.000 0.203 75 E C -1.365 175.248 176.600 0.021 0.000 1.335 75 E CA 1.664 58.072 56.400 0.014 0.000 0.708 75 E CB -1.268 28.437 29.700 0.009 0.000 1.105 75 E HN 0.109 8.408 8.360 0.005 0.064 0.346 76 D N -4.981 115.440 120.400 0.035 0.000 2.058 76 D HA 0.063 nan 4.640 nan 0.000 0.537 76 D C 0.882 177.239 176.300 0.094 0.000 0.886 76 D CA 0.866 54.897 54.000 0.051 0.000 1.044 76 D CB 0.716 41.540 40.800 0.040 0.000 1.478 76 D HN 0.079 8.472 8.370 0.039 0.000 0.480 77 C N 0.349 119.723 119.300 0.124 0.000 2.485 77 C HA -0.027 nan 4.460 nan 0.000 0.283 77 C C 1.348 176.450 174.990 0.186 0.000 1.478 77 C CA 1.788 60.962 59.018 0.260 0.000 1.741 77 C CB -1.707 26.189 27.740 0.259 0.000 1.675 77 C HN 0.413 8.693 8.230 0.084 0.000 0.573 78 R N 0.340 120.898 120.500 0.096 0.000 2.093 78 R HA -0.109 nan 4.340 nan 0.000 0.224 78 R C 1.060 177.373 176.300 0.021 0.000 1.101 78 R CA 2.101 58.230 56.100 0.050 0.000 0.979 78 R CB -1.252 29.070 30.300 0.037 0.000 0.877 78 R HN 0.213 8.443 8.270 0.085 0.091 0.441 79 N N 0.015 118.731 118.700 0.027 0.000 2.515 79 N HA -0.026 nan 4.740 nan 0.000 0.185 79 N C -0.149 175.349 175.510 -0.021 0.000 1.109 79 N CA 0.288 53.344 53.050 0.010 0.000 0.903 79 N CB 0.531 39.032 38.487 0.023 0.000 0.969 79 N HN -0.557 7.850 8.380 0.045 0.000 0.450 80 G N -1.821 106.957 108.800 -0.035 0.000 2.685 80 G HA2 -0.372 nan 3.960 nan 0.000 0.387 80 G HA3 -0.372 nan 3.960 nan 0.000 0.387 80 G C -2.345 172.510 174.900 -0.076 0.000 1.324 80 G CA -0.257 44.719 45.100 -0.208 0.000 0.878 80 G HN -0.525 7.650 8.290 0.020 0.127 0.527 81 F N -4.797 115.154 119.950 0.002 0.000 2.869 81 F HA 0.631 nan 4.527 nan 0.000 0.325 81 F C -2.231 173.562 175.800 -0.011 0.000 1.184 81 F CA -2.999 54.997 58.000 -0.007 0.000 0.951 81 F CB 2.065 41.058 39.000 -0.011 0.000 1.421 81 F HN -0.375 7.236 8.300 -1.149 0.000 0.501 82 L N -1.239 120.207 121.223 0.372 0.000 2.376 82 L HA 0.638 nan 4.340 nan 0.000 0.275 82 L C -2.176 174.806 176.870 0.187 0.000 0.987 82 L CA -1.351 53.614 54.840 0.209 0.000 0.828 82 L CB 3.350 45.459 42.059 0.083 0.000 1.249 82 L HN -0.151 8.291 8.230 0.355 0.000 0.409 83 L N 7.181 128.512 121.223 0.180 0.000 2.270 83 L HA 0.269 nan 4.340 nan 0.000 0.286 83 L C -1.897 175.012 176.870 0.066 0.000 1.059 83 L CA -0.565 54.345 54.840 0.116 0.000 0.839 83 L CB 0.299 42.470 42.059 0.186 0.000 1.221 83 L HN 1.053 9.397 8.230 0.190 0.000 0.431 84 D N 4.204 124.621 120.400 0.028 0.000 2.524 84 D HA 0.118 nan 4.640 nan 0.000 0.222 84 D C -0.335 175.969 176.300 0.006 0.000 1.142 84 D CA -1.315 52.681 54.000 -0.007 0.000 0.973 84 D CB -0.499 40.284 40.800 -0.029 0.000 1.025 84 D HN 0.010 8.390 8.370 0.016 0.000 0.519 85 G N 2.973 111.793 108.800 0.034 0.000 2.164 85 G HA2 -0.278 nan 3.960 nan 0.000 0.154 85 G HA3 -0.278 nan 3.960 nan 0.000 0.154 85 G C -1.883 173.116 174.900 0.165 0.000 1.014 85 G CA -0.148 44.987 45.100 0.060 0.000 0.683 85 G HN -0.363 7.946 8.290 0.032 0.000 0.500 86 F N 0.185 120.117 119.950 -0.030 0.000 2.608 86 F HA 0.353 nan 4.527 nan 0.000 0.309 86 F C -3.148 172.639 175.800 -0.021 0.000 1.103 86 F CA -2.877 55.110 58.000 -0.023 0.000 0.954 86 F CB 3.150 42.128 39.000 -0.037 0.000 1.267 86 F HN -0.968 7.443 8.300 0.185 0.000 0.444 87 P HA 0.288 nan 4.420 nan 0.000 0.281 87 P C -1.747 175.343 177.300 -0.350 0.000 1.249 87 P CA -0.477 62.088 63.100 -0.891 0.000 0.810 87 P CB 1.111 32.345 31.700 -0.775 0.000 1.008 88 R N 0.732 121.043 120.500 -0.315 0.000 2.316 88 R HA 0.250 nan 4.340 nan 0.000 0.201 88 R C -0.380 175.858 176.300 -0.104 0.000 0.888 88 R CA -0.140 55.895 56.100 -0.108 0.000 1.041 88 R CB 2.417 32.702 30.300 -0.026 0.000 1.115 88 R HN 0.599 8.940 8.270 -0.483 -0.361 0.559 89 T N -8.039 106.416 114.554 -0.165 0.000 2.901 89 T HA 0.394 nan 4.350 nan 0.000 0.293 89 T C 0.428 175.022 174.700 -0.176 0.000 1.084 89 T CA -2.711 59.315 62.100 -0.124 0.000 1.008 89 T CB 3.375 72.193 68.868 -0.083 0.000 1.170 89 T HN -0.842 7.381 8.240 -0.253 -0.135 0.509 90 I N 0.788 121.276 120.570 -0.136 0.000 2.151 90 I HA -0.313 nan 4.170 nan 0.000 0.243 90 I C -0.511 175.530 176.117 -0.127 0.000 1.080 90 I CA 4.327 65.537 61.300 -0.149 0.000 1.339 90 I CB -3.158 34.830 38.000 -0.019 0.000 1.039 90 I HN 0.833 8.988 8.210 -0.091 0.000 0.409 91 P HA -0.204 nan 4.420 nan 0.000 0.218 91 P C 1.854 179.107 177.300 -0.079 0.000 1.149 91 P CA 3.022 66.093 63.100 -0.048 0.000 0.817 91 P CB -0.400 31.284 31.700 -0.026 0.000 0.785 92 Q N -2.583 117.122 119.800 -0.159 0.000 2.172 92 Q HA -0.258 nan 4.340 nan 0.000 0.200 92 Q C 2.091 177.902 176.000 -0.316 0.000 0.964 92 Q CA 2.696 58.336 55.803 -0.273 0.000 0.855 92 Q CB -0.226 28.210 28.738 -0.504 0.000 0.918 92 Q HN -0.346 7.696 8.270 -0.164 0.129 0.444 93 A N 0.717 123.347 122.820 -0.316 0.000 1.858 93 A HA -0.308 nan 4.320 nan 0.000 0.216 93 A C 1.990 179.488 177.584 -0.143 0.000 1.190 93 A CA 3.106 54.926 52.037 -0.363 0.000 0.617 93 A CB -0.783 17.701 19.000 -0.861 0.000 0.827 93 A HN -0.187 7.641 8.150 -0.303 0.140 0.443 94 D N -1.796 118.567 120.400 -0.062 0.000 2.149 94 D HA -0.294 nan 4.640 nan 0.000 0.198 94 D C 2.056 178.390 176.300 0.057 0.000 0.990 94 D CA 3.140 57.169 54.000 0.049 0.000 0.839 94 D CB -0.253 40.578 40.800 0.050 0.000 0.948 94 D HN 0.230 8.430 8.370 -0.102 0.109 0.460 95 A N -1.555 121.293 122.820 0.047 0.000 2.019 95 A HA -0.190 nan 4.320 nan 0.000 0.219 95 A C 1.882 179.533 177.584 0.113 0.000 1.164 95 A CA 2.718 54.805 52.037 0.083 0.000 0.644 95 A CB -0.667 18.397 19.000 0.106 0.000 0.805 95 A HN -0.518 7.640 8.150 0.014 0.000 0.449 96 M N -3.668 116.012 119.600 0.133 0.000 2.296 96 M HA -0.318 nan 4.480 nan 0.000 0.265 96 M C 1.555 177.941 176.300 0.143 0.000 1.064 96 M CA 3.043 58.446 55.300 0.171 0.000 1.109 96 M CB -0.083 32.648 32.600 0.218 0.000 1.396 96 M HN -0.630 7.700 8.290 0.101 0.021 0.430 97 K N -0.947 119.526 120.400 0.122 0.000 2.021 97 K HA -0.184 nan 4.320 nan 0.000 0.205 97 K C 2.718 179.367 176.600 0.081 0.000 1.047 97 K CA 2.545 58.894 56.287 0.103 0.000 0.943 97 K CB -0.116 32.440 32.500 0.093 0.000 0.725 97 K HN -0.407 7.774 8.250 0.114 0.138 0.439 98 E N -2.475 117.769 120.200 0.073 0.000 2.405 98 E HA -0.142 nan 4.350 nan 0.000 0.194 98 E C -0.600 176.035 176.600 0.059 0.000 1.149 98 E CA 0.921 57.356 56.400 0.058 0.000 0.933 98 E CB -1.169 28.561 29.700 0.051 0.000 1.028 98 E HN -0.404 8.003 8.360 0.078 0.000 0.487 99 A N -3.950 118.911 122.820 0.069 0.000 2.533 99 A HA 0.237 nan 4.320 nan 0.000 0.180 99 A C -0.072 177.555 177.584 0.072 0.000 1.566 99 A CA 0.071 52.147 52.037 0.066 0.000 1.153 99 A CB 1.584 20.629 19.000 0.074 0.000 1.462 99 A HN -0.092 7.953 8.150 0.079 0.153 0.523 100 G N -0.933 107.916 108.800 0.081 0.000 2.141 100 G HA2 -0.349 nan 3.960 nan 0.000 0.242 100 G HA3 -0.349 nan 3.960 nan 0.000 0.242 100 G C -0.713 174.251 174.900 0.106 0.000 0.982 100 G CA 0.113 45.263 45.100 0.082 0.000 0.662 100 G HN 0.082 8.280 8.290 0.085 0.143 0.527 101 I N 0.399 121.053 120.570 0.140 0.000 2.308 101 I HA -0.085 nan 4.170 nan 0.000 0.293 101 I C -0.378 175.851 176.117 0.186 0.000 1.078 101 I CA 0.349 61.762 61.300 0.189 0.000 1.292 101 I CB -0.376 37.779 38.000 0.259 0.000 1.423 101 I HN -0.113 8.180 8.210 0.139 0.000 0.493 102 N N 7.515 126.297 118.700 0.137 0.000 2.447 102 N HA 0.576 nan 4.740 nan 0.000 0.271 102 N C -1.718 173.843 175.510 0.084 0.000 1.226 102 N CA -0.819 52.297 53.050 0.111 0.000 0.980 102 N CB 1.843 40.367 38.487 0.063 0.000 1.206 102 N HN -0.084 8.364 8.380 0.114 0.000 0.558 103 V N -7.941 112.010 119.914 0.063 0.000 3.147 103 V HA 0.387 nan 4.120 nan 0.000 0.306 103 V C -1.326 174.745 176.094 -0.039 0.000 1.209 103 V CA -1.721 60.583 62.300 0.005 0.000 1.023 103 V CB 3.316 35.165 31.823 0.045 0.000 1.059 103 V HN 0.022 8.261 8.190 0.082 0.000 0.435 104 D N 0.601 120.948 120.400 -0.089 0.000 2.338 104 D HA 0.268 nan 4.640 nan 0.000 0.224 104 D C -0.909 175.211 176.300 -0.300 0.000 0.967 104 D CA 1.804 55.676 54.000 -0.213 0.000 0.896 104 D CB 2.085 42.748 40.800 -0.229 0.000 1.028 104 D HN 0.121 8.336 8.370 -0.076 0.109 0.493 105 Y N -4.286 115.969 120.300 -0.075 0.000 2.477 105 Y HA 0.421 nan 4.550 nan 0.000 0.347 105 Y C -1.839 173.972 175.900 -0.149 0.000 0.981 105 Y CA -0.849 57.195 58.100 -0.092 0.000 1.033 105 Y CB 4.311 42.707 38.460 -0.106 0.000 1.245 105 Y HN -0.533 7.804 8.280 0.095 0.000 0.455 106 V N 2.605 122.490 119.914 -0.047 0.000 2.357 106 V HA 0.527 nan 4.120 nan 0.000 0.281 106 V C -1.576 174.251 176.094 -0.446 0.000 1.015 106 V CA -0.667 61.456 62.300 -0.296 0.000 0.827 106 V CB 0.804 32.364 31.823 -0.438 0.000 1.018 106 V HN 0.801 8.995 8.190 0.007 0.000 0.432 107 L N 7.012 128.087 121.223 -0.248 0.000 2.257 107 L HA 0.494 nan 4.340 nan 0.000 0.290 107 L C -1.375 175.432 176.870 -0.105 0.000 1.044 107 L CA -0.990 53.717 54.840 -0.222 0.000 0.810 107 L CB 0.371 42.358 42.059 -0.120 0.000 1.193 107 L HN 0.518 8.664 8.230 -0.140 0.000 0.425 108 E N 5.100 125.192 120.200 -0.180 0.000 2.115 108 E HA 0.343 nan 4.350 nan 0.000 0.282 108 E C -1.106 175.520 176.600 0.044 0.000 0.987 108 E CA -1.740 54.691 56.400 0.052 0.000 0.797 108 E CB 1.929 31.713 29.700 0.140 0.000 1.086 108 E HN 0.122 8.313 8.360 -0.281 0.000 0.397 109 F N 7.258 127.206 119.950 -0.004 0.000 2.421 109 F HA 0.253 nan 4.527 nan 0.000 0.358 109 F C -0.210 175.599 175.800 0.015 0.000 1.115 109 F CA -1.170 56.827 58.000 -0.006 0.000 1.160 109 F CB 0.064 39.046 39.000 -0.030 0.000 1.123 109 F HN 0.161 8.876 8.300 0.691 0.000 0.508 110 D N 4.437 124.914 120.400 0.127 0.000 2.232 110 D HA 0.215 nan 4.640 nan 0.000 0.242 110 D C -1.688 174.663 176.300 0.084 0.000 1.093 110 D CA -0.506 53.562 54.000 0.113 0.000 0.845 110 D CB 2.113 42.969 40.800 0.094 0.000 1.124 110 D HN 0.393 8.794 8.370 0.052 0.000 0.467 111 V N 5.272 125.230 119.914 0.073 0.000 2.610 111 V HA 0.282 nan 4.120 nan 0.000 0.298 111 V C -2.189 173.930 176.094 0.043 0.000 1.067 111 V CA -2.708 59.615 62.300 0.040 0.000 0.894 111 V CB 1.899 33.734 31.823 0.021 0.000 1.015 111 V HN 0.237 8.477 8.190 0.083 0.000 0.432 112 P HA -0.024 nan 4.420 nan 0.000 0.266 112 P C 0.023 177.359 177.300 0.059 0.000 1.180 112 P CA -0.322 62.809 63.100 0.053 0.000 0.765 112 P CB 0.844 32.562 31.700 0.030 0.000 0.806 113 D N 2.782 123.237 120.400 0.091 0.000 2.144 113 D HA -0.212 nan 4.640 nan 0.000 0.200 113 D C 2.309 178.649 176.300 0.067 0.000 0.978 113 D CA 2.801 56.862 54.000 0.102 0.000 0.833 113 D CB -0.287 40.607 40.800 0.157 0.000 0.961 113 D HN 0.369 8.799 8.370 0.101 0.000 0.470 114 E N -2.238 117.994 120.200 0.054 0.000 2.472 114 E HA -0.159 nan 4.350 nan 0.000 0.200 114 E C 0.797 177.420 176.600 0.039 0.000 1.046 114 E CA 1.682 58.108 56.400 0.044 0.000 0.871 114 E CB -0.692 29.029 29.700 0.035 0.000 0.806 114 E HN 0.407 8.798 8.360 0.053 0.000 0.533 115 L N -2.898 118.344 121.223 0.031 0.000 2.416 115 L HA -0.007 nan 4.340 nan 0.000 0.216 115 L C 0.762 177.655 176.870 0.038 0.000 1.098 115 L CA 0.901 55.753 54.840 0.020 0.000 0.840 115 L CB 0.529 42.579 42.059 -0.014 0.000 0.981 115 L HN -0.741 7.405 8.230 0.033 0.104 0.462 116 I N -0.686 119.906 120.570 0.036 0.000 2.090 116 I HA -0.476 nan 4.170 nan 0.000 0.236 116 I C 1.680 177.836 176.117 0.064 0.000 1.064 116 I CA 2.218 63.540 61.300 0.036 0.000 1.324 116 I CB -1.791 36.215 38.000 0.009 0.000 1.044 116 I HN -0.735 7.389 8.210 0.035 0.107 0.399 117 V N -0.413 119.538 119.914 0.062 0.000 2.226 117 V HA -0.613 nan 4.120 nan 0.000 0.254 117 V C 2.015 178.169 176.094 0.100 0.000 1.065 117 V CA 4.529 66.870 62.300 0.069 0.000 1.039 117 V CB -1.196 30.663 31.823 0.059 0.000 0.653 117 V HN 0.192 8.414 8.190 0.055 0.000 0.450 118 D N -2.671 117.809 120.400 0.134 0.000 2.218 118 D HA -0.275 nan 4.640 nan 0.000 0.204 118 D C 2.613 179.110 176.300 0.329 0.000 0.976 118 D CA 3.284 57.404 54.000 0.200 0.000 0.853 118 D CB -0.743 40.209 40.800 0.252 0.000 0.939 118 D HN 0.270 8.712 8.370 0.120 0.000 0.481 119 R N -1.651 119.030 120.500 0.302 0.000 2.119 119 R HA -0.156 nan 4.340 nan 0.000 0.222 119 R C 1.639 178.123 176.300 0.305 0.000 1.088 119 R CA 2.514 58.835 56.100 0.369 0.000 0.984 119 R CB -0.053 30.361 30.300 0.189 0.000 0.884 119 R HN -0.246 8.016 8.270 0.205 0.130 0.447 120 I N -1.544 119.124 120.570 0.164 0.000 2.716 120 I HA -0.168 nan 4.170 nan 0.000 0.259 120 I C 1.839 177.985 176.117 0.048 0.000 1.172 120 I CA 1.532 62.886 61.300 0.091 0.000 1.478 120 I CB 0.489 38.518 38.000 0.049 0.000 1.104 120 I HN -0.538 7.640 8.210 0.142 0.117 0.439 121 V N -2.834 117.106 119.914 0.044 0.000 3.041 121 V HA 0.096 nan 4.120 nan 0.000 0.260 121 V C 0.903 176.937 176.094 -0.101 0.000 1.105 121 V CA 2.496 64.788 62.300 -0.015 0.000 1.125 121 V CB -1.203 30.619 31.823 -0.003 0.000 0.730 121 V HN -0.256 7.985 8.190 0.085 0.000 0.479 122 G N -1.345 107.341 108.800 -0.190 0.000 3.189 122 G HA2 0.031 nan 3.960 nan 0.000 0.225 122 G HA3 0.031 nan 3.960 nan 0.000 0.225 122 G C -1.878 172.683 174.900 -0.564 0.000 1.159 122 G CA -1.117 43.626 45.100 -0.596 0.000 0.763 122 G HN -0.463 7.763 8.290 -0.040 0.040 0.549 123 R N 0.615 121.001 120.500 -0.191 0.000 2.347 123 R HA 0.102 nan 4.340 nan 0.000 0.304 123 R C -0.915 175.369 176.300 -0.027 0.000 1.072 123 R CA 0.542 56.617 56.100 -0.042 0.000 0.980 123 R CB 0.311 30.633 30.300 0.036 0.000 0.986 123 R HN -0.892 7.127 8.270 -0.110 0.185 0.448 124 R N 5.990 126.510 120.500 0.034 0.000 2.532 124 R HA 0.494 nan 4.340 nan 0.000 0.297 124 R C -1.761 174.638 176.300 0.166 0.000 0.984 124 R CA -1.960 54.175 56.100 0.058 0.000 0.884 124 R CB 2.339 32.648 30.300 0.015 0.000 1.182 124 R HN 0.409 8.727 8.270 0.080 0.000 0.442 125 V N -2.435 117.561 119.914 0.137 0.000 3.103 125 V HA 0.803 nan 4.120 nan 0.000 0.318 125 V C -2.093 174.135 176.094 0.223 0.000 1.114 125 V CA -3.330 59.083 62.300 0.188 0.000 1.020 125 V CB 3.477 35.359 31.823 0.098 0.000 1.085 125 V HN 0.695 8.936 8.190 0.084 0.000 0.446 126 H N 3.078 122.228 119.070 0.133 0.000 2.725 126 H HA 0.417 nan 4.556 nan 0.000 0.283 126 H C -0.264 175.098 175.328 0.057 0.000 1.110 126 H CA -1.974 54.134 56.048 0.100 0.000 1.289 126 H CB 2.058 31.906 29.762 0.143 0.000 1.400 126 H HN 0.534 8.988 8.280 0.290 0.000 0.493 127 A N 7.189 129.900 122.820 -0.182 0.000 1.917 127 A HA -0.189 nan 4.320 nan 0.000 0.219 127 A C -1.157 176.280 177.584 -0.246 0.000 1.182 127 A CA 4.030 55.968 52.037 -0.165 0.000 0.633 127 A CB -1.957 16.974 19.000 -0.115 0.000 0.819 127 A HN 0.817 8.889 8.150 -0.129 0.000 0.448 128 P HA 0.024 nan 4.420 nan 0.000 0.235 128 P C -1.822 175.367 177.300 -0.184 0.000 1.765 128 P CA 0.755 63.656 63.100 -0.331 0.000 1.034 128 P CB -2.197 29.290 31.700 -0.355 0.000 1.984 129 S N -1.197 114.468 115.700 -0.057 0.000 3.070 129 S HA -0.168 nan 4.470 nan 0.000 0.092 129 S C 0.455 175.083 174.600 0.046 0.000 0.661 129 S CA 0.287 58.527 58.200 0.067 0.000 1.475 129 S CB 0.320 63.669 63.200 0.249 0.000 0.895 129 S HN 0.323 8.521 8.310 -0.084 0.062 0.321 130 G N 3.274 112.098 108.800 0.040 0.000 2.176 130 G HA2 -0.389 nan 3.960 nan 0.000 0.232 130 G HA3 -0.389 nan 3.960 nan 0.000 0.232 130 G C -0.965 173.957 174.900 0.038 0.000 0.986 130 G CA -0.188 44.927 45.100 0.025 0.000 0.643 130 G HN 0.373 8.679 8.290 0.027 0.000 0.522 131 R N -0.124 120.428 120.500 0.085 0.000 2.522 131 R HA 0.049 nan 4.340 nan 0.000 0.284 131 R C -1.269 175.012 176.300 -0.031 0.000 1.032 131 R CA 0.813 56.907 56.100 -0.010 0.000 1.049 131 R CB 0.512 30.825 30.300 0.021 0.000 0.956 131 R HN -0.725 7.590 8.270 0.158 0.050 0.422 132 V N 2.244 122.043 119.914 -0.192 0.000 2.919 132 V HA 0.794 nan 4.120 nan 0.000 0.316 132 V C -1.880 174.033 176.094 -0.302 0.000 1.077 132 V CA -2.769 59.477 62.300 -0.091 0.000 0.977 132 V CB 2.796 34.608 31.823 -0.018 0.000 1.039 132 V HN -0.071 8.262 8.190 -0.242 -0.289 0.441 133 Y N 1.130 121.467 120.300 0.062 0.000 2.689 133 Y HA 0.499 nan 4.550 nan 0.000 0.333 133 Y C -2.244 173.719 175.900 0.106 0.000 1.190 133 Y CA -1.192 56.953 58.100 0.075 0.000 1.063 133 Y CB 4.464 42.946 38.460 0.037 0.000 1.294 133 Y HN 0.469 8.890 8.280 0.234 0.000 0.466 134 H N 0.150 119.334 119.070 0.191 0.000 2.840 134 H HA 0.417 nan 4.556 nan 0.000 0.340 134 H C 1.282 176.613 175.328 0.005 0.000 1.004 134 H CA -0.495 55.594 56.048 0.067 0.000 1.288 134 H CB 3.405 33.215 29.762 0.080 0.000 1.607 134 H HN 0.837 9.217 8.280 0.376 0.125 0.522 135 V N 3.153 122.908 119.914 -0.264 0.000 2.370 135 V HA -0.344 nan 4.120 nan 0.000 0.252 135 V C 0.365 176.414 176.094 -0.075 0.000 1.068 135 V CA 3.704 65.907 62.300 -0.162 0.000 1.061 135 V CB -0.390 31.304 31.823 -0.215 0.000 0.656 135 V HN 0.547 8.457 8.190 -0.466 0.000 0.455 136 K N -2.042 118.330 120.400 -0.047 0.000 2.306 136 K HA 0.038 nan 4.320 nan 0.000 0.200 136 K C 1.463 178.106 176.600 0.072 0.000 1.083 136 K CA 1.213 57.467 56.287 -0.055 0.000 0.959 136 K CB 1.482 33.792 32.500 -0.316 0.000 0.994 136 K HN -0.549 7.608 8.250 -0.128 0.016 0.492 137 F N -3.648 116.483 119.950 0.303 0.000 2.743 137 F HA 0.048 nan 4.527 nan 0.000 0.297 137 F C -0.616 175.203 175.800 0.030 0.000 1.131 137 F CA -0.306 57.673 58.000 -0.034 0.000 1.426 137 F CB 0.496 39.249 39.000 -0.411 0.000 1.116 137 F HN -0.126 8.495 8.300 0.535 0.000 0.583 138 N N -1.879 116.986 118.700 0.276 0.000 2.926 138 N HA 0.235 nan 4.740 nan 0.000 0.201 138 N C -3.021 172.638 175.510 0.248 0.000 1.419 138 N CA -1.122 52.055 53.050 0.212 0.000 0.838 138 N CB 1.973 40.568 38.487 0.181 0.000 1.534 138 N HN -0.773 7.756 8.380 0.319 0.043 0.569 139 P HA 0.377 nan 4.420 nan 0.000 0.272 139 P C -2.590 174.803 177.300 0.156 0.000 1.230 139 P CA -0.951 62.228 63.100 0.133 0.000 0.788 139 P CB -0.807 30.930 31.700 0.062 0.000 0.949 140 P HA 0.156 nan 4.420 nan 0.000 0.278 140 P C -0.882 176.399 177.300 -0.031 0.000 1.258 140 P CA -1.089 61.962 63.100 -0.082 0.000 0.811 140 P CB 1.903 33.242 31.700 -0.601 0.000 1.063 141 K N -1.796 118.604 120.400 -0.000 0.000 2.152 141 K HA -0.165 nan 4.320 nan 0.000 0.206 141 K C 0.518 177.100 176.600 -0.030 0.000 1.048 141 K CA 2.387 58.674 56.287 -0.000 0.000 0.933 141 K CB 0.296 32.805 32.500 0.014 0.000 0.721 141 K HN -0.026 8.500 8.250 0.031 -0.257 0.447 142 V N -0.745 119.129 119.914 -0.065 0.000 2.444 142 V HA 0.224 nan 4.120 nan 0.000 0.294 142 V C -1.442 174.591 176.094 -0.102 0.000 1.022 142 V CA -1.783 60.475 62.300 -0.070 0.000 0.850 142 V CB 1.543 33.327 31.823 -0.065 0.000 0.992 142 V HN -0.179 7.935 8.190 -0.091 0.021 0.426 143 E N 7.162 127.313 120.200 -0.082 0.000 2.558 143 E HA -0.335 nan 4.350 nan 0.000 0.255 143 E C 0.105 176.641 176.600 -0.107 0.000 0.968 143 E CA 0.807 57.151 56.400 -0.093 0.000 0.939 143 E CB -0.007 29.653 29.700 -0.066 0.000 0.921 143 E HN 0.427 8.751 8.360 -0.061 0.000 0.477 144 G N 3.231 111.950 108.800 -0.135 0.000 2.168 144 G HA2 -0.438 nan 3.960 nan 0.000 0.263 144 G HA3 -0.438 nan 3.960 nan 0.000 0.263 144 G C -1.244 173.570 174.900 -0.142 0.000 0.977 144 G CA 0.158 45.183 45.100 -0.125 0.000 0.659 144 G HN 0.530 8.730 8.290 -0.152 0.000 0.533 145 K N -1.014 119.271 120.400 -0.193 0.000 2.426 145 K HA 0.492 nan 4.320 nan 0.000 0.251 145 K C -2.064 174.355 176.600 -0.302 0.000 0.941 145 K CA -1.912 54.260 56.287 -0.191 0.000 0.808 145 K CB 3.083 35.508 32.500 -0.125 0.000 1.265 145 K HN -0.679 7.383 8.250 -0.213 0.060 0.432 146 D N 1.412 121.648 120.400 -0.274 0.000 2.382 146 D HA -0.140 nan 4.640 nan 0.000 0.240 146 D C 0.977 177.184 176.300 -0.156 0.000 1.146 146 D CA 0.714 54.546 54.000 -0.280 0.000 0.897 146 D CB 1.582 42.124 40.800 -0.430 0.000 1.197 146 D HN 0.246 8.490 8.370 -0.211 0.000 0.432 147 D N 5.575 125.969 120.400 -0.011 0.000 2.162 147 D HA -0.029 nan 4.640 nan 0.000 0.203 147 D C 0.991 177.288 176.300 -0.005 0.000 0.967 147 D CA 2.288 56.298 54.000 0.018 0.000 0.840 147 D CB 0.185 41.053 40.800 0.113 0.000 0.972 147 D HN 0.157 8.623 8.370 0.160 0.000 0.482 148 V N -2.219 117.689 119.914 -0.011 0.000 2.591 148 V HA -0.044 nan 4.120 nan 0.000 0.249 148 V C 1.656 177.729 176.094 -0.035 0.000 1.053 148 V CA 1.604 63.895 62.300 -0.014 0.000 1.068 148 V CB 0.053 31.881 31.823 0.008 0.000 0.689 148 V HN -0.318 7.982 8.190 -0.002 -0.111 0.462 149 T N -7.019 107.484 114.554 -0.086 0.000 3.004 149 T HA 0.327 nan 4.350 nan 0.000 0.266 149 T C 1.192 175.857 174.700 -0.060 0.000 0.986 149 T CA -0.624 61.440 62.100 -0.061 0.000 0.902 149 T CB 1.445 70.282 68.868 -0.050 0.000 1.118 149 T HN -0.488 7.847 8.240 -0.148 -0.184 0.522 150 G N 2.722 111.472 108.800 -0.084 0.000 2.162 150 G HA2 -0.356 nan 3.960 nan 0.000 0.260 150 G HA3 -0.356 nan 3.960 nan 0.000 0.260 150 G C -0.890 173.974 174.900 -0.060 0.000 0.976 150 G CA 0.456 45.517 45.100 -0.065 0.000 0.655 150 G HN -0.244 7.983 8.290 -0.105 0.000 0.533 151 E N -0.033 120.119 120.200 -0.079 0.000 2.318 151 E HA 0.005 nan 4.350 nan 0.000 0.265 151 E C -0.697 175.898 176.600 -0.009 0.000 1.069 151 E CA -0.915 55.480 56.400 -0.008 0.000 0.893 151 E CB 1.204 30.980 29.700 0.127 0.000 1.076 151 E HN -1.019 7.201 8.360 -0.142 0.055 0.414 152 E N 0.908 121.126 120.200 0.031 0.000 2.376 152 E HA 0.017 nan 4.350 nan 0.000 0.266 152 E C -0.375 176.262 176.600 0.060 0.000 1.009 152 E CA 0.288 56.699 56.400 0.017 0.000 0.902 152 E CB 0.017 29.726 29.700 0.015 0.000 0.972 152 E HN 0.186 8.571 8.360 0.043 0.000 0.439 153 L N 6.885 128.116 121.223 0.013 0.000 2.312 153 L HA 0.317 nan 4.340 nan 0.000 0.281 153 L C 0.069 176.949 176.870 0.018 0.000 1.070 153 L CA -0.471 54.388 54.840 0.031 0.000 0.805 153 L CB 0.621 42.651 42.059 -0.050 0.000 1.174 153 L HN -0.256 7.955 8.230 -0.033 0.000 0.434 154 T N 0.792 115.366 114.554 0.033 0.000 2.910 154 T HA 0.369 nan 4.350 nan 0.000 0.287 154 T C -1.891 172.815 174.700 0.011 0.000 1.050 154 T CA -1.661 60.446 62.100 0.012 0.000 1.011 154 T CB 3.118 71.990 68.868 0.008 0.000 1.195 154 T HN 0.047 8.323 8.240 0.061 0.000 0.540 155 T N -0.239 114.314 114.554 -0.001 0.000 2.855 155 T HA 0.330 nan 4.350 nan 0.000 0.281 155 T C 0.356 175.054 174.700 -0.002 0.000 1.007 155 T CA -1.199 60.899 62.100 -0.003 0.000 1.009 155 T CB 0.973 69.831 68.868 -0.017 0.000 0.983 155 T HN -0.066 8.170 8.240 -0.006 0.000 0.455 156 R N 5.711 126.212 120.500 0.000 0.000 2.623 156 R HA -0.082 nan 4.340 nan 0.000 0.271 156 R C 1.555 177.853 176.300 -0.003 0.000 1.043 156 R CA 0.531 56.631 56.100 -0.001 0.000 1.083 156 R CB 0.494 30.795 30.300 0.001 0.000 0.974 156 R HN 0.448 8.721 8.270 0.004 0.000 0.436 157 K N 3.089 123.486 120.400 -0.004 0.000 2.057 157 K HA -0.277 nan 4.320 nan 0.000 0.207 157 K C 0.342 176.941 176.600 -0.001 0.000 1.049 157 K CA 2.570 58.855 56.287 -0.004 0.000 0.931 157 K CB -0.290 32.208 32.500 -0.004 0.000 0.714 157 K HN 0.598 8.845 8.250 -0.005 0.000 0.440 158 D N -6.079 114.321 120.400 -0.000 0.000 2.352 158 D HA -0.076 nan 4.640 nan 0.000 0.232 158 D C -0.468 175.834 176.300 0.003 0.000 1.055 158 D CA 0.412 54.414 54.000 0.002 0.000 0.891 158 D CB -1.261 39.540 40.800 0.003 0.000 0.897 158 D HN 0.004 8.373 8.370 -0.001 0.000 0.529 159 D N 0.823 121.225 120.400 0.002 0.000 3.060 159 D HA 0.160 nan 4.640 nan 0.000 0.245 159 D C -1.579 174.723 176.300 0.003 0.000 1.274 159 D CA -0.511 53.491 54.000 0.004 0.000 0.864 159 D CB -1.678 39.123 40.800 0.002 0.000 1.073 159 D HN -0.617 7.672 8.370 -0.000 0.081 0.473 160 Q N -1.507 118.296 119.800 0.005 0.000 2.282 160 Q HA 0.215 nan 4.340 nan 0.000 0.260 160 Q C 0.595 176.603 176.000 0.012 0.000 0.964 160 Q CA -1.340 54.467 55.803 0.006 0.000 0.880 160 Q CB 2.060 30.802 28.738 0.005 0.000 1.286 160 Q HN -0.862 7.321 8.270 0.006 0.091 0.445 161 E N 5.025 125.233 120.200 0.014 0.000 2.219 161 E HA -0.469 nan 4.350 nan 0.000 0.198 161 E C 1.449 178.062 176.600 0.022 0.000 0.998 161 E CA 3.165 59.578 56.400 0.021 0.000 0.818 161 E CB -0.320 29.393 29.700 0.022 0.000 0.741 161 E HN 0.700 9.067 8.360 0.011 0.000 0.477 162 E N -2.800 117.411 120.200 0.019 0.000 2.107 162 E HA -0.150 nan 4.350 nan 0.000 0.191 162 E C 2.453 179.066 176.600 0.021 0.000 0.982 162 E CA 2.554 58.966 56.400 0.020 0.000 0.809 162 E CB -0.787 28.923 29.700 0.016 0.000 0.756 162 E HN 0.462 8.801 8.360 0.015 0.031 0.459 163 T N 3.721 118.285 114.554 0.018 0.000 2.777 163 T HA -0.157 nan 4.350 nan 0.000 0.266 163 T C 1.900 176.613 174.700 0.021 0.000 1.040 163 T CA 4.308 66.418 62.100 0.018 0.000 1.141 163 T CB -0.329 68.547 68.868 0.013 0.000 0.868 163 T HN -0.491 7.758 8.240 0.016 0.000 0.444 164 V N 1.620 121.546 119.914 0.020 0.000 2.720 164 V HA -0.366 nan 4.120 nan 0.000 0.256 164 V C 1.378 177.490 176.094 0.030 0.000 1.082 164 V CA 3.268 65.580 62.300 0.020 0.000 1.101 164 V CB -0.597 31.237 31.823 0.018 0.000 0.693 164 V HN -0.190 8.011 8.190 0.019 0.000 0.479 165 R N -2.174 118.348 120.500 0.036 0.000 2.115 165 R HA -0.265 nan 4.340 nan 0.000 0.226 165 R C 2.146 178.478 176.300 0.053 0.000 1.100 165 R CA 3.399 59.528 56.100 0.047 0.000 0.980 165 R CB -0.284 30.042 30.300 0.042 0.000 0.875 165 R HN -0.450 7.706 8.270 0.031 0.133 0.445 166 K N 0.208 120.633 120.400 0.042 0.000 2.062 166 K HA -0.285 nan 4.320 nan 0.000 0.205 166 K C 2.387 179.018 176.600 0.051 0.000 1.051 166 K CA 3.280 59.593 56.287 0.044 0.000 0.941 166 K CB -0.303 32.216 32.500 0.033 0.000 0.719 166 K HN -0.288 7.853 8.250 0.035 0.130 0.440 167 R N -1.095 119.430 120.500 0.042 0.000 2.127 167 R HA -0.298 nan 4.340 nan 0.000 0.238 167 R C 2.663 178.999 176.300 0.061 0.000 1.134 167 R CA 3.270 59.395 56.100 0.041 0.000 0.975 167 R CB -0.193 30.117 30.300 0.015 0.000 0.865 167 R HN 0.015 8.235 8.270 0.034 0.070 0.447 168 L N -1.592 119.672 121.223 0.067 0.000 2.109 168 L HA -0.228 nan 4.340 nan 0.000 0.207 168 L C 1.792 178.770 176.870 0.180 0.000 1.086 168 L CA 3.077 57.977 54.840 0.100 0.000 0.760 168 L CB -0.372 41.760 42.059 0.123 0.000 0.910 168 L HN -0.464 7.782 8.230 0.061 0.021 0.437 169 V N -0.111 119.899 119.914 0.159 0.000 2.255 169 V HA -0.516 nan 4.120 nan 0.000 0.247 169 V C 2.490 178.659 176.094 0.125 0.000 1.051 169 V CA 4.186 66.580 62.300 0.157 0.000 1.018 169 V CB -0.912 30.971 31.823 0.100 0.000 0.641 169 V HN -0.555 7.709 8.190 0.123 0.000 0.445 170 E N -0.977 119.279 120.200 0.094 0.000 2.038 170 E HA -0.445 nan 4.350 nan 0.000 0.195 170 E C 1.832 178.473 176.600 0.068 0.000 1.000 170 E CA 3.465 59.906 56.400 0.069 0.000 0.803 170 E CB -0.336 29.402 29.700 0.064 0.000 0.750 170 E HN -0.529 7.884 8.360 0.089 0.000 0.448 171 Y N 0.998 121.272 120.300 -0.043 0.000 2.151 171 Y HA -0.524 nan 4.550 nan 0.000 0.284 171 Y C 2.261 178.098 175.900 -0.105 0.000 1.166 171 Y CA 3.737 61.777 58.100 -0.100 0.000 1.163 171 Y CB -0.183 38.168 38.460 -0.181 0.000 0.974 171 Y HN -0.369 8.017 8.280 0.178 0.000 0.511 172 H N -2.614 116.419 119.070 -0.061 0.000 2.423 172 H HA -0.172 nan 4.556 nan 0.000 0.297 172 H C 2.371 177.607 175.328 -0.154 0.000 1.075 172 H CA 3.421 59.368 56.048 -0.167 0.000 1.342 172 H CB 0.041 29.807 29.762 0.008 0.000 1.395 172 H HN 0.369 8.502 8.280 0.068 0.188 0.530 173 Q N -2.525 117.287 119.800 0.021 0.000 2.163 173 Q HA -0.155 nan 4.340 nan 0.000 0.198 173 Q C 1.203 177.181 176.000 -0.036 0.000 0.954 173 Q CA 2.411 58.215 55.803 0.002 0.000 0.851 173 Q CB 0.920 29.673 28.738 0.025 0.000 0.928 173 Q HN 0.042 8.230 8.270 0.049 0.111 0.459 174 M N -3.795 115.768 119.600 -0.063 0.000 2.740 174 M HA 0.125 nan 4.480 nan 0.000 0.253 174 M C 0.670 176.910 176.300 -0.100 0.000 1.341 174 M CA 1.183 56.446 55.300 -0.062 0.000 1.176 174 M CB 1.837 34.419 32.600 -0.030 0.000 1.310 174 M HN 0.404 8.548 8.290 -0.068 0.105 0.531 175 T N 1.638 116.087 114.554 -0.176 0.000 3.031 175 T HA 0.083 nan 4.350 nan 0.000 0.254 175 T C 1.884 176.426 174.700 -0.263 0.000 1.060 175 T CA 3.188 65.188 62.100 -0.168 0.000 1.135 175 T CB 0.141 69.012 68.868 0.005 0.000 0.896 175 T HN -0.540 7.468 8.240 -0.223 0.099 0.472 176 A N 1.730 124.225 122.820 -0.543 0.000 1.978 176 A HA -0.007 nan 4.320 nan 0.000 0.220 176 A C -0.783 176.746 177.584 -0.091 0.000 1.170 176 A CA 4.333 56.142 52.037 -0.379 0.000 0.636 176 A CB -2.093 16.669 19.000 -0.397 0.000 0.810 176 A HN 0.069 7.800 8.150 -0.698 0.000 0.448 177 P HA -0.105 nan 4.420 nan 0.000 0.234 177 P C 0.349 177.697 177.300 0.079 0.000 1.167 177 P CA 1.838 64.946 63.100 0.012 0.000 0.763 177 P CB -0.409 31.293 31.700 0.004 0.000 0.835 178 L N -2.625 118.645 121.223 0.078 0.000 2.291 178 L HA -0.276 nan 4.340 nan 0.000 0.214 178 L C 1.490 178.561 176.870 0.335 0.000 1.120 178 L CA 2.277 57.217 54.840 0.166 0.000 0.799 178 L CB -0.203 41.931 42.059 0.125 0.000 0.925 178 L HN -0.148 7.911 8.230 0.019 0.183 0.446 179 I N -0.574 120.154 120.570 0.262 0.000 2.113 179 I HA -0.556 nan 4.170 nan 0.000 0.238 179 I C 1.681 177.940 176.117 0.236 0.000 1.070 179 I CA 4.386 65.883 61.300 0.329 0.000 1.332 179 I CB -0.403 37.732 38.000 0.225 0.000 1.044 179 I HN -0.389 7.778 8.210 0.168 0.143 0.402 180 G N -1.979 106.900 108.800 0.132 0.000 2.469 180 G HA2 -0.415 nan 3.960 nan 0.000 0.219 180 G HA3 -0.415 nan 3.960 nan 0.000 0.219 180 G C 1.113 176.060 174.900 0.079 0.000 1.150 180 G CA 2.044 47.178 45.100 0.058 0.000 0.763 180 G HN -0.250 8.111 8.290 0.118 0.000 0.561 181 Y N 3.302 123.594 120.300 -0.013 0.000 2.030 181 Y HA -0.478 nan 4.550 nan 0.000 0.274 181 Y C 1.780 177.588 175.900 -0.154 0.000 1.153 181 Y CA 3.847 61.873 58.100 -0.123 0.000 1.115 181 Y CB 0.151 38.483 38.460 -0.214 0.000 0.969 181 Y HN -0.583 7.770 8.280 0.252 0.078 0.488 182 Y N -4.213 116.377 120.300 0.483 0.000 2.571 182 Y HA -0.325 nan 4.550 nan 0.000 0.294 182 Y C 2.580 178.638 175.900 0.263 0.000 1.141 182 Y CA 3.122 61.477 58.100 0.426 0.000 1.308 182 Y CB -0.698 38.045 38.460 0.470 0.000 1.002 182 Y HN -0.256 8.376 8.280 0.587 0.000 0.551 183 S N 0.015 115.802 115.700 0.145 0.000 2.406 183 S HA -0.321 nan 4.470 nan 0.000 0.228 183 S C 1.748 176.316 174.600 -0.052 0.000 1.020 183 S CA 3.563 61.687 58.200 -0.128 0.000 0.965 183 S CB -0.433 62.640 63.200 -0.211 0.000 0.798 183 S HN -0.081 8.175 8.310 0.178 0.161 0.488 184 K N 1.537 121.901 120.400 -0.060 0.000 2.044 184 K HA -0.124 nan 4.320 nan 0.000 0.204 184 K C 2.341 178.888 176.600 -0.088 0.000 1.049 184 K CA 2.384 58.603 56.287 -0.113 0.000 0.945 184 K CB -0.141 32.234 32.500 -0.209 0.000 0.724 184 K HN -0.483 7.583 8.250 -0.048 0.155 0.440 185 E N -1.263 118.893 120.200 -0.074 0.000 2.118 185 E HA -0.301 nan 4.350 nan 0.000 0.195 185 E C 2.278 178.916 176.600 0.064 0.000 0.992 185 E CA 2.551 58.951 56.400 -0.001 0.000 0.804 185 E CB -0.560 29.198 29.700 0.097 0.000 0.741 185 E HN -0.455 7.842 8.360 -0.104 0.000 0.458 186 A N -0.115 122.776 122.820 0.117 0.000 1.834 186 A HA -0.322 nan 4.320 nan 0.000 0.216 186 A C 2.389 179.994 177.584 0.035 0.000 1.203 186 A CA 3.218 55.318 52.037 0.106 0.000 0.621 186 A CB -0.922 18.163 19.000 0.141 0.000 0.841 186 A HN 0.280 8.408 8.150 0.158 0.117 0.446 187 E N -1.173 119.028 120.200 0.002 0.000 2.253 187 E HA -0.387 nan 4.350 nan 0.000 0.202 187 E C 1.994 178.583 176.600 -0.017 0.000 1.014 187 E CA 2.464 58.854 56.400 -0.016 0.000 0.823 187 E CB -0.517 29.161 29.700 -0.037 0.000 0.736 187 E HN -0.367 7.989 8.360 -0.007 0.000 0.478 188 A N -3.950 118.859 122.820 -0.019 0.000 2.072 188 A HA 0.027 nan 4.320 nan 0.000 0.216 188 A C 0.558 178.138 177.584 -0.007 0.000 1.156 188 A CA 0.455 52.480 52.037 -0.020 0.000 0.701 188 A CB 0.823 19.803 19.000 -0.033 0.000 0.816 188 A HN -0.331 7.673 8.150 -0.019 0.134 0.458 189 G N -3.133 105.670 108.800 0.005 0.000 2.168 189 G HA2 -0.247 nan 3.960 nan 0.000 0.197 189 G HA3 -0.247 nan 3.960 nan 0.000 0.197 189 G C 0.290 175.196 174.900 0.010 0.000 0.997 189 G CA -0.064 45.039 45.100 0.005 0.000 0.658 189 G HN 0.183 8.359 8.290 0.012 0.121 0.513 190 N N -0.748 117.969 118.700 0.028 0.000 2.463 190 N HA -0.001 nan 4.740 nan 0.000 0.181 190 N C -1.243 174.297 175.510 0.050 0.000 1.078 190 N CA 0.605 53.679 53.050 0.041 0.000 0.902 190 N CB 0.914 39.436 38.487 0.059 0.000 0.970 190 N HN -0.106 8.293 8.380 0.032 0.000 0.451 191 T N -3.629 110.959 114.554 0.057 0.000 2.733 191 T HA 0.155 nan 4.350 nan 0.000 0.312 191 T C -1.983 172.739 174.700 0.037 0.000 1.590 191 T CA -0.416 61.705 62.100 0.036 0.000 1.005 191 T CB 2.040 70.976 68.868 0.114 0.000 1.528 191 T HN -0.773 7.462 8.240 0.063 0.042 0.496 192 K N 1.933 122.317 120.400 -0.027 0.000 2.138 192 K HA 0.505 nan 4.320 nan 0.000 0.263 192 K C -1.760 174.944 176.600 0.173 0.000 0.965 192 K CA -2.094 54.213 56.287 0.033 0.000 0.868 192 K CB 2.477 34.899 32.500 -0.131 0.000 1.083 192 K HN 0.220 8.401 8.250 -0.115 0.000 0.443 193 Y N 1.734 122.091 120.300 0.094 0.000 2.485 193 Y HA 0.472 nan 4.550 nan 0.000 0.345 193 Y C -1.536 174.413 175.900 0.082 0.000 0.998 193 Y CA -1.120 57.040 58.100 0.100 0.000 1.059 193 Y CB 3.128 41.647 38.460 0.098 0.000 1.234 193 Y HN -0.087 8.360 8.280 0.278 0.000 0.461 194 A N 5.669 128.588 122.820 0.165 0.000 2.491 194 A HA 0.204 nan 4.320 nan 0.000 0.293 194 A C -3.024 174.583 177.584 0.039 0.000 1.047 194 A CA -0.130 51.993 52.037 0.143 0.000 0.735 194 A CB 2.362 21.383 19.000 0.035 0.000 1.281 194 A HN 0.603 8.583 8.150 -0.283 0.000 0.398 195 K N 3.468 123.940 120.400 0.119 0.000 2.227 195 K HA 0.507 nan 4.320 nan 0.000 0.280 195 K C -1.166 175.389 176.600 -0.076 0.000 1.041 195 K CA -1.153 55.164 56.287 0.051 0.000 0.905 195 K CB 0.759 33.335 32.500 0.126 0.000 1.068 195 K HN -0.086 8.260 8.250 0.161 0.000 0.470 196 V N 1.719 121.506 119.914 -0.212 0.000 2.769 196 V HA 0.450 nan 4.120 nan 0.000 0.312 196 V C -1.874 174.116 176.094 -0.173 0.000 1.058 196 V CA -3.056 59.079 62.300 -0.275 0.000 0.952 196 V CB 2.724 34.202 31.823 -0.577 0.000 1.019 196 V HN 0.747 8.780 8.190 -0.262 0.000 0.445 197 D N 2.546 122.880 120.400 -0.111 0.000 2.456 197 D HA 0.231 nan 4.640 nan 0.000 0.219 197 D C 0.982 177.272 176.300 -0.017 0.000 1.126 197 D CA -1.327 52.646 54.000 -0.044 0.000 0.890 197 D CB -0.351 40.428 40.800 -0.035 0.000 1.025 197 D HN 0.245 8.544 8.370 -0.119 0.000 0.511 198 G N 3.118 111.942 108.800 0.041 0.000 2.882 198 G HA2 -0.219 nan 3.960 nan 0.000 0.206 198 G HA3 -0.219 nan 3.960 nan 0.000 0.206 198 G C 0.065 174.973 174.900 0.014 0.000 1.155 198 G CA 1.179 46.334 45.100 0.092 0.000 0.800 198 G HN 0.159 8.481 8.290 0.054 0.000 0.524 199 T N -3.066 111.476 114.554 -0.020 0.000 3.060 199 T HA 0.122 nan 4.350 nan 0.000 0.249 199 T C 0.711 175.362 174.700 -0.082 0.000 1.079 199 T CA -0.292 61.770 62.100 -0.064 0.000 1.013 199 T CB -0.191 68.644 68.868 -0.055 0.000 0.975 199 T HN -0.165 8.288 8.240 -0.013 -0.220 0.518 200 K N 2.849 123.214 120.400 -0.058 0.000 2.149 200 K HA 0.293 nan 4.320 nan 0.000 0.245 200 K C -2.060 174.497 176.600 -0.072 0.000 1.024 200 K CA -1.156 55.094 56.287 -0.061 0.000 0.899 200 K CB -0.601 31.869 32.500 -0.049 0.000 1.038 200 K HN -0.669 7.506 8.250 -0.039 0.052 0.496 201 P HA 0.077 nan 4.420 nan 0.000 0.274 201 P C 0.650 177.914 177.300 -0.059 0.000 1.237 201 P CA -0.608 62.452 63.100 -0.068 0.000 0.793 201 P CB 0.651 32.318 31.700 -0.054 0.000 0.977 202 V N 2.159 122.042 119.914 -0.052 0.000 2.250 202 V HA -0.498 nan 4.120 nan 0.000 0.253 202 V C 1.680 177.722 176.094 -0.088 0.000 1.065 202 V CA 4.641 66.909 62.300 -0.054 0.000 1.039 202 V CB -0.713 31.087 31.823 -0.038 0.000 0.647 202 V HN 0.606 8.768 8.190 -0.046 0.000 0.446 203 A N -3.953 118.816 122.820 -0.084 0.000 2.067 203 A HA -0.145 nan 4.320 nan 0.000 0.219 203 A C 2.463 179.978 177.584 -0.114 0.000 1.158 203 A CA 2.792 54.761 52.037 -0.114 0.000 0.661 203 A CB -0.883 18.070 19.000 -0.080 0.000 0.801 203 A HN 0.347 8.460 8.150 -0.061 0.000 0.452 204 E N -1.626 118.523 120.200 -0.084 0.000 2.299 204 E HA -0.114 nan 4.350 nan 0.000 0.193 204 E C 2.191 178.745 176.600 -0.076 0.000 0.998 204 E CA 2.635 58.991 56.400 -0.074 0.000 0.851 204 E CB 0.275 29.941 29.700 -0.057 0.000 0.795 204 E HN -0.148 8.010 8.360 -0.073 0.158 0.492 205 V N -0.323 119.548 119.914 -0.072 0.000 2.488 205 V HA -0.298 nan 4.120 nan 0.000 0.246 205 V C 1.778 177.827 176.094 -0.077 0.000 1.046 205 V CA 4.076 66.344 62.300 -0.052 0.000 1.053 205 V CB -0.925 30.913 31.823 0.024 0.000 0.679 205 V HN -0.322 7.825 8.190 -0.071 0.000 0.458 206 R N -0.153 120.250 120.500 -0.161 0.000 2.096 206 R HA -0.419 nan 4.340 nan 0.000 0.240 206 R C 1.580 177.772 176.300 -0.180 0.000 1.139 206 R CA 3.587 59.490 56.100 -0.327 0.000 0.952 206 R CB -1.209 28.573 30.300 -0.863 0.000 0.854 206 R HN -0.400 7.768 8.270 -0.169 0.000 0.436 207 A N -0.567 122.166 122.820 -0.146 0.000 1.873 207 A HA -0.358 nan 4.320 nan 0.000 0.218 207 A C 2.195 179.765 177.584 -0.024 0.000 1.193 207 A CA 3.082 55.084 52.037 -0.059 0.000 0.629 207 A CB -1.154 17.810 19.000 -0.059 0.000 0.826 207 A HN -0.499 7.548 8.150 -0.171 0.000 0.447 208 D N -0.820 119.553 120.400 -0.046 0.000 2.116 208 D HA -0.325 nan 4.640 nan 0.000 0.193 208 D C 2.418 178.691 176.300 -0.046 0.000 0.998 208 D CA 3.567 57.537 54.000 -0.050 0.000 0.836 208 D CB -0.077 40.678 40.800 -0.075 0.000 0.951 208 D HN -0.763 7.569 8.370 -0.063 0.000 0.449 209 L N -1.131 120.072 121.223 -0.034 0.000 1.994 209 L HA -0.427 nan 4.340 nan 0.000 0.208 209 L C 2.148 179.049 176.870 0.052 0.000 1.071 209 L CA 3.219 58.054 54.840 -0.008 0.000 0.745 209 L CB -0.266 41.846 42.059 0.089 0.000 0.892 209 L HN 0.161 8.294 8.230 -0.040 0.073 0.431 210 E N -1.572 118.725 120.200 0.162 0.000 2.160 210 E HA -0.406 nan 4.350 nan 0.000 0.195 210 E C 2.006 178.665 176.600 0.098 0.000 0.991 210 E CA 2.928 59.460 56.400 0.221 0.000 0.810 210 E CB -0.448 29.401 29.700 0.247 0.000 0.742 210 E HN 0.409 8.749 8.360 0.156 0.114 0.466 211 K N -2.815 117.610 120.400 0.043 0.000 2.283 211 K HA -0.168 nan 4.320 nan 0.000 0.202 211 K C 0.890 177.488 176.600 -0.003 0.000 1.048 211 K CA 1.511 57.808 56.287 0.017 0.000 0.948 211 K CB -0.112 32.389 32.500 0.001 0.000 0.742 211 K HN -0.236 7.805 8.250 0.035 0.230 0.458 212 I N -1.730 118.813 120.570 -0.046 0.000 2.385 212 I HA -0.288 nan 4.170 nan 0.000 0.244 212 I C 1.506 177.531 176.117 -0.152 0.000 1.089 212 I CA 2.016 63.263 61.300 -0.089 0.000 1.410 212 I CB 0.635 38.536 38.000 -0.165 0.000 1.117 212 I HN -0.541 7.464 8.210 -0.049 0.176 0.429 213 L N -0.881 120.199 121.223 -0.239 0.000 1.886 213 L HA -0.223 nan 4.340 nan 0.000 0.226 213 L C 0.517 177.387 176.870 0.001 0.000 1.091 213 L CA 2.012 56.677 54.840 -0.292 0.000 0.799 213 L CB 0.009 41.903 42.059 -0.274 0.000 0.889 213 L HN -0.172 7.944 8.230 -0.190 0.000 0.429 214 G N 0.000 108.889 108.800 0.148 0.000 5.446 214 G HA2 0.000 nan 3.960 nan 0.000 0.244 214 G HA3 0.000 nan 3.960 nan 0.000 0.244 214 G CA 0.000 45.187 45.100 0.146 0.000 0.502 214 G HN 0.000 8.431 8.290 0.234 0.000 0.925