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 1stm_1_B DATA FIRST_RESID 17 DATA SEQUENCE AAATSLVYDT CYVTLTERAT TSFQRQSFPT LKGMGDRAFQ VVAFTIQGVS DATA SEQUENCE AAPLMYNARL YNPGDTDSVH ATGVQLMGTV PRTVRLTPRV GQNNWFFGNT DATA SEQUENCE EEAETILAID GLVSTKGANA PSNTVIVTGC FRLAPSELQS S 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 17 A HA 0.000 nan 4.320 nan 0.000 0.244 17 A C 0.000 177.588 177.584 0.006 0.000 1.274 17 A CA 0.000 52.039 52.037 0.004 0.000 0.836 17 A CB 0.000 19.005 19.000 0.008 0.000 0.831 18 A N -0.192 122.633 122.820 0.007 0.000 2.331 18 A HA 0.859 5.179 4.320 0.000 0.000 0.320 18 A C 0.032 177.631 177.584 0.026 0.000 1.138 18 A CA 0.147 52.192 52.037 0.014 0.000 0.790 18 A CB 0.962 19.963 19.000 0.003 0.000 1.206 18 A HN 2.451 nan 8.150 nan 0.000 0.470 19 A N 2.360 125.201 122.820 0.035 0.000 2.260 19 A HA 0.650 4.970 4.320 0.000 0.000 0.308 19 A C 0.616 178.239 177.584 0.065 0.000 1.254 19 A CA 0.048 52.111 52.037 0.044 0.000 0.874 19 A CB -0.172 18.851 19.000 0.038 0.000 1.153 19 A HN 1.361 nan 8.150 nan 0.000 0.527 20 T N 0.913 115.516 114.554 0.081 0.000 2.889 20 T HA 0.560 4.910 4.350 0.000 0.000 0.291 20 T C 0.357 175.114 174.700 0.095 0.000 0.995 20 T CA -0.420 61.754 62.100 0.124 0.000 1.092 20 T CB 0.828 69.805 68.868 0.181 0.000 0.954 20 T HN 0.449 nan 8.240 nan 0.000 0.506 21 S N 1.600 117.359 115.700 0.097 0.000 2.687 21 S HA 0.681 5.151 4.470 0.000 0.000 0.283 21 S C -0.746 173.874 174.600 0.035 0.000 1.170 21 S CA -0.896 57.340 58.200 0.061 0.000 1.008 21 S CB 1.008 64.243 63.200 0.058 0.000 1.026 21 S HN 0.696 nan 8.310 nan 0.000 0.541 22 L N 2.380 123.604 121.223 0.003 0.000 2.404 22 L HA 0.620 4.960 4.340 0.000 0.000 0.272 22 L C -1.400 175.419 176.870 -0.086 0.000 0.980 22 L CA -0.247 54.549 54.840 -0.073 0.000 0.836 22 L CB 1.425 43.441 42.059 -0.072 0.000 1.238 22 L HN 0.478 nan 8.230 nan 0.000 0.408 23 V N 4.731 124.560 119.914 -0.142 0.000 2.680 23 V HA 0.476 4.596 4.120 0.000 0.000 0.309 23 V C -1.094 174.882 176.094 -0.197 0.000 1.052 23 V CA -0.702 61.556 62.300 -0.071 0.000 0.908 23 V CB 1.932 33.752 31.823 -0.005 0.000 1.001 23 V HN 0.476 nan 8.190 nan 0.000 0.431 24 Y N 1.681 121.982 120.300 0.001 0.000 2.331 24 Y HA 0.625 5.175 4.550 0.000 0.000 0.338 24 Y C -0.035 175.898 175.900 0.054 0.000 0.992 24 Y CA -0.543 57.542 58.100 -0.025 0.000 1.121 24 Y CB 1.522 39.958 38.460 -0.041 0.000 1.184 24 Y HN 0.531 nan 8.280 nan 0.000 0.469 25 D N 0.913 121.452 120.400 0.232 0.000 2.646 25 D HA 0.354 4.995 4.640 0.000 0.000 0.245 25 D C -0.757 175.777 176.300 0.390 0.000 1.099 25 D CA -0.321 53.861 54.000 0.302 0.000 0.849 25 D CB 2.117 43.132 40.800 0.358 0.000 1.448 25 D HN 0.492 nan 8.370 nan 0.000 0.489 26 T N -0.478 114.272 114.554 0.327 0.000 2.893 26 T HA 0.665 5.015 4.350 0.000 0.000 0.291 26 T C -0.965 173.860 174.700 0.207 0.000 1.028 26 T CA -0.484 61.795 62.100 0.297 0.000 0.995 26 T CB 1.228 70.216 68.868 0.201 0.000 1.051 26 T HN 0.411 nan 8.240 nan 0.000 0.470 27 C N 4.401 123.801 119.300 0.166 0.000 2.994 27 C HA 0.944 5.404 4.460 0.000 0.000 0.305 27 C C -1.840 173.218 174.990 0.112 0.000 1.251 27 C CA -0.698 58.321 59.018 0.003 0.000 1.478 27 C CB 0.698 28.384 27.740 -0.091 0.000 1.922 27 C HN 1.024 nan 8.230 nan 0.000 0.472 28 Y N 2.879 123.246 120.300 0.113 0.000 2.605 28 Y HA 0.883 5.433 4.550 0.000 0.000 0.343 28 Y C -0.545 175.411 175.900 0.094 0.000 1.036 28 Y CA -0.934 57.226 58.100 0.100 0.000 1.065 28 Y CB 0.825 39.311 38.460 0.043 0.000 1.288 28 Y HN 0.894 nan 8.280 nan 0.000 0.481 29 V N -2.187 117.932 119.914 0.342 0.000 3.258 29 V HA 0.739 4.860 4.120 0.000 0.000 0.299 29 V C -1.065 175.119 176.094 0.149 0.000 1.376 29 V CA -0.929 61.485 62.300 0.190 0.000 1.063 29 V CB 1.548 33.405 31.823 0.057 0.000 1.103 29 V HN 0.948 nan 8.190 nan 0.000 0.451 30 T N 3.180 117.784 114.554 0.084 0.000 2.771 30 T HA 0.674 5.024 4.350 0.000 0.000 0.281 30 T C -0.173 174.545 174.700 0.029 0.000 0.982 30 T CA -0.299 61.831 62.100 0.051 0.000 0.978 30 T CB 0.922 69.813 68.868 0.037 0.000 0.930 30 T HN 0.650 nan 8.240 nan 0.000 0.447 31 L N 2.703 123.946 121.223 0.033 0.000 2.418 31 L HA 0.452 4.792 4.340 0.000 0.000 0.265 31 L C 0.699 177.585 176.870 0.026 0.000 1.143 31 L CA -0.446 54.414 54.840 0.032 0.000 0.809 31 L CB 0.729 42.819 42.059 0.053 0.000 1.124 31 L HN 0.553 nan 8.230 nan 0.000 0.456 32 T N 0.430 114.997 114.554 0.021 0.000 2.856 32 T HA 0.125 4.475 4.350 0.000 0.000 0.283 32 T C 0.896 175.611 174.700 0.024 0.000 1.008 32 T CA -0.663 61.447 62.100 0.016 0.000 0.997 32 T CB 1.825 70.695 68.868 0.003 0.000 0.992 32 T HN 0.704 nan 8.240 nan 0.000 0.454 33 E N 3.515 123.729 120.200 0.023 0.000 2.108 33 E HA -0.250 4.100 4.350 0.000 0.000 0.203 33 E C 0.603 177.219 176.600 0.026 0.000 1.022 33 E CA 1.537 57.953 56.400 0.026 0.000 0.823 33 E CB 0.018 29.730 29.700 0.020 0.000 0.744 33 E HN 0.513 nan 8.360 nan 0.000 0.456 34 R N 0.466 120.977 120.500 0.020 0.000 2.834 34 R HA 0.555 4.895 4.340 0.000 0.000 0.362 34 R C -0.623 175.688 176.300 0.019 0.000 1.147 34 R CA 0.301 56.413 56.100 0.021 0.000 1.125 34 R CB 1.492 31.802 30.300 0.016 0.000 1.361 34 R HN 0.281 nan 8.270 nan 0.000 0.598 35 A N -0.119 122.714 122.820 0.022 0.000 2.556 35 A HA 0.667 4.987 4.320 0.000 0.000 0.294 35 A C -0.727 176.871 177.584 0.024 0.000 1.091 35 A CA -0.681 51.366 52.037 0.015 0.000 0.704 35 A CB 1.865 20.866 19.000 0.002 0.000 1.300 35 A HN 0.100 nan 8.150 nan 0.000 0.406 36 T N -0.509 114.056 114.554 0.018 0.000 2.807 36 T HA 0.630 4.980 4.350 0.000 0.000 0.279 36 T C -0.181 174.509 174.700 -0.016 0.000 0.993 36 T CA 0.221 62.338 62.100 0.029 0.000 0.970 36 T CB 1.117 70.021 68.868 0.060 0.000 0.950 36 T HN 1.630 nan 8.240 nan 0.000 0.441 37 T N 2.358 116.892 114.554 -0.033 0.000 2.767 37 T HA 0.579 4.930 4.350 0.000 0.000 0.284 37 T C -0.169 174.409 174.700 -0.204 0.000 0.973 37 T CA -0.608 61.395 62.100 -0.162 0.000 0.996 37 T CB 0.676 69.399 68.868 -0.241 0.000 0.927 37 T HN 0.590 nan 8.240 nan 0.000 0.456 38 S N 3.478 119.019 115.700 -0.264 0.000 2.499 38 S HA 0.539 5.009 4.470 0.000 0.000 0.279 38 S C -0.807 173.559 174.600 -0.389 0.000 1.219 38 S CA -0.598 57.475 58.200 -0.212 0.000 1.062 38 S CB 0.070 63.171 63.200 -0.165 0.000 0.978 38 S HN 0.651 nan 8.310 nan 0.000 0.489 39 F N 2.498 122.384 119.950 -0.106 0.000 2.332 39 F HA 0.360 4.888 4.527 0.001 0.000 0.368 39 F C 0.873 176.657 175.800 -0.028 0.000 1.110 39 F CA -0.573 57.350 58.000 -0.127 0.000 1.087 39 F CB 0.802 39.772 39.000 -0.050 0.000 1.235 39 F HN 0.499 nan 8.300 nan 0.000 0.470 40 Q N 1.697 121.498 119.800 0.002 0.000 2.207 40 Q HA 0.408 4.749 4.340 0.000 0.000 0.237 40 Q C 1.470 177.516 176.000 0.076 0.000 0.998 40 Q CA -0.988 54.830 55.803 0.024 0.000 0.951 40 Q CB 1.373 30.077 28.738 -0.056 0.000 1.213 40 Q HN 0.576 nan 8.270 nan 0.000 0.499 41 R N 0.828 121.350 120.500 0.037 0.000 2.103 41 R HA -0.248 4.092 4.340 0.000 0.000 0.242 41 R C 1.949 178.220 176.300 -0.048 0.000 1.142 41 R CA 2.388 58.473 56.100 -0.025 0.000 0.960 41 R CB -0.062 30.220 30.300 -0.031 0.000 0.858 41 R HN 0.748 nan 8.270 nan 0.000 0.439 42 Q N -0.579 119.181 119.800 -0.067 0.000 2.437 42 Q HA -0.016 4.324 4.340 0.000 0.000 0.210 42 Q C 1.299 177.203 176.000 -0.159 0.000 0.972 42 Q CA 1.441 57.185 55.803 -0.098 0.000 0.903 42 Q CB 0.189 28.876 28.738 -0.085 0.000 0.967 42 Q HN 0.190 nan 8.270 nan 0.000 0.486 43 S N 0.143 115.695 115.700 -0.248 0.000 2.453 43 S HA 0.068 4.538 4.470 0.000 0.000 0.231 43 S C -0.283 173.964 174.600 -0.589 0.000 1.005 43 S CA 0.336 58.262 58.200 -0.456 0.000 0.949 43 S CB -0.002 62.840 63.200 -0.597 0.000 0.774 43 S HN 0.319 nan 8.310 nan 0.000 0.510 44 F N 1.384 121.294 119.950 -0.068 0.000 2.361 44 F HA 0.382 4.910 4.527 0.001 0.000 0.364 44 F C -1.806 173.913 175.800 -0.135 0.000 1.117 44 F CA -2.685 55.264 58.000 -0.084 0.000 1.071 44 F CB 0.875 39.778 39.000 -0.161 0.000 1.188 44 F HN -0.101 nan 8.300 nan 0.000 0.464 45 P HA -0.206 nan 4.420 nan 0.000 0.217 45 P C 1.476 178.759 177.300 -0.030 0.000 1.162 45 P CA 2.177 65.272 63.100 -0.008 0.000 0.901 45 P CB 0.071 31.779 31.700 0.013 0.000 0.793 46 T N -0.452 114.085 114.554 -0.028 0.000 2.737 46 T HA -0.061 4.289 4.350 0.000 0.000 0.265 46 T C 1.795 176.398 174.700 -0.161 0.000 1.038 46 T CA 1.055 63.111 62.100 -0.073 0.000 1.144 46 T CB -0.967 67.866 68.868 -0.057 0.000 0.866 46 T HN 0.056 nan 8.240 nan 0.000 0.434 47 L N 0.896 121.949 121.223 -0.283 0.000 2.083 47 L HA -0.095 4.245 4.340 0.000 0.000 0.209 47 L C 2.739 179.443 176.870 -0.277 0.000 1.083 47 L CA 1.330 55.887 54.840 -0.471 0.000 0.752 47 L CB -0.600 40.950 42.059 -0.849 0.000 0.899 47 L HN 0.248 nan 8.230 nan 0.000 0.433 48 K N 0.575 120.874 120.400 -0.169 0.000 2.032 48 K HA -0.153 4.167 4.320 0.000 0.000 0.209 48 K C 1.679 178.236 176.600 -0.070 0.000 1.048 48 K CA 1.645 57.870 56.287 -0.103 0.000 0.927 48 K CB -0.182 32.270 32.500 -0.079 0.000 0.712 48 K HN 0.351 nan 8.250 nan 0.000 0.441 49 G N 0.826 109.588 108.800 -0.064 0.000 3.277 49 G HA2 0.054 4.014 3.960 0.000 0.000 0.243 49 G HA3 0.054 4.014 3.960 0.000 0.000 0.243 49 G C 1.137 176.020 174.900 -0.028 0.000 1.107 49 G CA -0.086 44.992 45.100 -0.037 0.000 0.771 49 G HN 0.402 nan 8.290 nan 0.000 0.544 50 M N -0.477 119.097 119.600 -0.044 0.000 2.562 50 M HA 0.394 4.875 4.480 0.000 0.000 0.257 50 M C 1.180 177.486 176.300 0.010 0.000 1.099 50 M CA 0.927 56.214 55.300 -0.023 0.000 1.099 50 M CB -0.167 32.406 32.600 -0.045 0.000 1.427 50 M HN 0.280 nan 8.290 nan 0.000 0.489 51 G N 1.288 110.099 108.800 0.018 0.000 2.568 51 G HA2 -0.261 3.699 3.960 0.000 0.000 0.222 51 G HA3 -0.261 3.699 3.960 0.000 0.000 0.222 51 G C -1.157 173.791 174.900 0.079 0.000 1.321 51 G CA -0.022 45.104 45.100 0.044 0.000 0.893 51 G HN 0.514 nan 8.290 nan 0.000 0.569 52 D N 1.813 122.265 120.400 0.087 0.000 2.551 52 D HA 0.417 5.057 4.640 0.000 0.000 0.223 52 D C 0.910 177.290 176.300 0.135 0.000 1.144 52 D CA 0.111 54.182 54.000 0.118 0.000 1.025 52 D CB -0.648 40.207 40.800 0.091 0.000 1.085 52 D HN 0.715 nan 8.370 nan 0.000 0.506 53 R N 0.922 121.530 120.500 0.180 0.000 2.522 53 R HA 0.703 5.043 4.340 0.000 0.000 0.283 53 R C -0.966 175.530 176.300 0.326 0.000 1.074 53 R CA -1.026 55.197 56.100 0.206 0.000 0.925 53 R CB 0.897 31.291 30.300 0.156 0.000 1.205 53 R HN 0.033 nan 8.270 nan 0.000 0.436 54 A N 3.545 126.568 122.820 0.338 0.000 2.425 54 A HA 0.521 4.841 4.320 0.000 0.000 0.242 54 A C -0.420 177.500 177.584 0.560 0.000 1.077 54 A CA -0.159 52.128 52.037 0.417 0.000 0.781 54 A CB -0.044 19.199 19.000 0.405 0.000 1.020 54 A HN 0.686 nan 8.150 nan 0.000 0.494 55 F N -1.437 118.698 119.950 0.308 0.000 2.645 55 F HA 0.730 5.257 4.527 0.000 0.000 0.310 55 F C -0.827 174.783 175.800 -0.317 0.000 1.102 55 F CA -0.889 57.088 58.000 -0.038 0.000 0.952 55 F CB 1.574 40.492 39.000 -0.137 0.000 1.326 55 F HN 0.664 nan 8.300 nan 0.000 0.456 56 Q N 1.762 121.212 119.800 -0.583 0.000 2.372 56 Q HA 0.649 4.989 4.340 0.000 0.000 0.273 56 Q C -1.935 173.944 176.000 -0.203 0.000 1.078 56 Q CA -1.062 54.319 55.803 -0.703 0.000 0.806 56 Q CB 3.020 30.729 28.738 -1.715 0.000 1.332 56 Q HN 0.808 nan 8.270 nan 0.000 0.435 57 V N 4.237 124.122 119.914 -0.048 0.000 2.508 57 V HA 0.056 4.177 4.120 0.000 0.000 0.281 57 V C 0.854 176.783 176.094 -0.275 0.000 1.041 57 V CA 0.095 62.296 62.300 -0.165 0.000 1.016 57 V CB 1.114 32.944 31.823 0.012 0.000 0.984 57 V HN 0.806 nan 8.190 nan 0.000 0.478 58 V N 3.972 123.628 119.914 -0.431 0.000 2.581 58 V HA 0.471 4.591 4.120 0.000 0.000 0.240 58 V C 0.748 176.670 176.094 -0.287 0.000 1.054 58 V CA 1.367 63.477 62.300 -0.317 0.000 1.076 58 V CB 0.242 31.866 31.823 -0.333 0.000 0.748 58 V HN 0.967 nan 8.190 nan 0.000 0.474 59 A N -1.167 121.381 122.820 -0.453 0.000 2.586 59 A HA 0.733 5.053 4.320 0.000 0.000 0.291 59 A C -2.058 175.208 177.584 -0.530 0.000 1.062 59 A CA -0.329 51.522 52.037 -0.310 0.000 0.666 59 A CB 1.187 20.080 19.000 -0.178 0.000 1.281 59 A HN 0.032 nan 8.150 nan 0.000 0.421 60 F N 0.195 120.040 119.950 -0.174 0.000 2.556 60 F HA 0.679 5.206 4.527 0.000 0.000 0.314 60 F C 0.357 176.100 175.800 -0.096 0.000 1.106 60 F CA -0.054 57.841 58.000 -0.176 0.000 0.911 60 F CB 2.958 41.865 39.000 -0.154 0.000 1.190 60 F HN 0.444 nan 8.300 nan 0.000 0.448 61 T N 4.949 119.586 114.554 0.138 0.000 2.786 61 T HA 0.664 5.014 4.350 0.000 0.000 0.283 61 T C -0.646 174.098 174.700 0.074 0.000 0.992 61 T CA -0.315 61.835 62.100 0.084 0.000 0.954 61 T CB 0.674 69.575 68.868 0.054 0.000 0.934 61 T HN 0.229 nan 8.240 nan 0.000 0.440 62 I N 3.131 123.728 120.570 0.045 0.000 2.406 62 I HA 0.424 4.594 4.170 0.000 0.000 0.290 62 I C 0.064 176.182 176.117 0.002 0.000 0.999 62 I CA -0.490 60.796 61.300 -0.023 0.000 1.124 62 I CB 1.882 39.839 38.000 -0.072 0.000 1.289 62 I HN 0.406 nan 8.210 nan 0.000 0.441 63 Q N 3.960 123.743 119.800 -0.028 0.000 2.330 63 Q HA 0.778 5.118 4.340 0.000 0.000 0.269 63 Q C -0.818 175.167 176.000 -0.026 0.000 1.022 63 Q CA -0.687 55.117 55.803 0.002 0.000 0.796 63 Q CB 2.332 31.077 28.738 0.012 0.000 1.271 63 Q HN 0.893 nan 8.270 nan 0.000 0.450 64 G N 1.071 109.880 108.800 0.015 0.000 2.659 64 G HA2 0.683 4.643 3.960 0.000 0.000 0.296 64 G HA3 0.683 4.643 3.960 0.000 0.000 0.296 64 G C -1.388 173.541 174.900 0.048 0.000 1.369 64 G CA -0.472 44.635 45.100 0.011 0.000 0.937 64 G HN 0.480 nan 8.290 nan 0.000 0.485 65 V N -0.897 119.038 119.914 0.034 0.000 3.007 65 V HA 0.907 5.028 4.120 0.000 0.000 0.311 65 V C -0.157 175.958 176.094 0.035 0.000 1.120 65 V CA -1.064 61.256 62.300 0.033 0.000 0.980 65 V CB 1.487 33.318 31.823 0.014 0.000 1.033 65 V HN 0.927 nan 8.190 nan 0.000 0.429 66 S N 0.114 115.835 115.700 0.035 0.000 2.556 66 S HA 0.746 5.216 4.470 0.000 0.000 0.271 66 S C 0.683 175.296 174.600 0.022 0.000 1.135 66 S CA 0.250 58.470 58.200 0.033 0.000 0.858 66 S CB 2.061 65.289 63.200 0.047 0.000 1.114 66 S HN 1.441 nan 8.310 nan 0.000 0.468 67 A N 1.845 124.675 122.820 0.017 0.000 2.119 67 A HA 0.695 5.015 4.320 0.000 0.000 0.216 67 A C 0.859 178.451 177.584 0.013 0.000 1.152 67 A CA 1.070 53.114 52.037 0.011 0.000 0.708 67 A CB -0.390 18.615 19.000 0.008 0.000 0.805 67 A HN 1.372 nan 8.150 nan 0.000 0.460 68 A N -1.452 121.378 122.820 0.017 0.000 2.599 68 A HA 0.648 4.968 4.320 0.000 0.000 0.290 68 A C -3.145 174.451 177.584 0.020 0.000 1.101 68 A CA -1.549 50.497 52.037 0.015 0.000 0.674 68 A CB 0.007 19.015 19.000 0.013 0.000 1.277 68 A HN -0.047 nan 8.150 nan 0.000 0.419 69 P HA 0.332 nan 4.420 nan 0.000 0.260 69 P C -0.972 176.343 177.300 0.025 0.000 1.172 69 P CA 0.722 63.834 63.100 0.019 0.000 0.760 69 P CB 0.230 31.937 31.700 0.012 0.000 0.773 70 L N 4.014 125.257 121.223 0.035 0.000 2.582 70 L HA 0.568 4.908 4.340 0.000 0.000 0.257 70 L C -1.422 175.480 176.870 0.054 0.000 0.974 70 L CA -0.609 54.260 54.840 0.048 0.000 0.851 70 L CB 1.935 44.033 42.059 0.065 0.000 1.424 70 L HN 0.269 nan 8.230 nan 0.000 0.412 71 M N 2.728 122.361 119.600 0.056 0.000 2.644 71 M HA 0.634 5.114 4.480 0.000 0.000 0.304 71 M C -1.668 174.697 176.300 0.109 0.000 1.215 71 M CA -0.690 54.623 55.300 0.021 0.000 0.871 71 M CB 2.359 34.944 32.600 -0.025 0.000 1.740 71 M HN 0.595 nan 8.290 nan 0.000 0.464 72 Y N -0.722 119.585 120.300 0.013 0.000 2.625 72 Y HA 0.777 5.327 4.550 0.000 0.000 0.338 72 Y C -1.684 174.221 175.900 0.008 0.000 1.123 72 Y CA -1.336 56.774 58.100 0.017 0.000 1.046 72 Y CB 1.430 39.905 38.460 0.025 0.000 1.299 72 Y HN 0.654 nan 8.280 nan 0.000 0.464 73 N N 1.253 120.090 118.700 0.227 0.000 2.480 73 N HA 0.635 5.375 4.740 0.000 0.000 0.289 73 N C -1.833 173.808 175.510 0.219 0.000 1.073 73 N CA -0.260 52.857 53.050 0.111 0.000 0.885 73 N CB 1.996 40.505 38.487 0.037 0.000 1.421 73 N HN 1.104 nan 8.380 nan 0.000 0.503 74 A N 3.581 126.533 122.820 0.220 0.000 2.274 74 A HA 0.721 5.041 4.320 0.000 0.000 0.309 74 A C -0.213 177.387 177.584 0.027 0.000 1.226 74 A CA -0.455 51.653 52.037 0.118 0.000 0.853 74 A CB 0.319 19.365 19.000 0.077 0.000 1.146 74 A HN 0.678 nan 8.150 nan 0.000 0.518 75 R N 1.973 122.504 120.500 0.052 0.000 2.480 75 R HA 0.506 4.846 4.340 0.000 0.000 0.306 75 R C -0.973 175.395 176.300 0.115 0.000 0.958 75 R CA -0.488 55.638 56.100 0.043 0.000 0.861 75 R CB 1.992 32.326 30.300 0.056 0.000 1.171 75 R HN 0.701 nan 8.270 nan 0.000 0.445 76 L N 3.547 124.820 121.223 0.084 0.000 2.334 76 L HA 0.480 4.820 4.340 0.000 0.000 0.277 76 L C -1.083 175.903 176.870 0.193 0.000 1.075 76 L CA -0.608 54.359 54.840 0.212 0.000 0.804 76 L CB 0.765 42.963 42.059 0.232 0.000 1.174 76 L HN 0.590 nan 8.230 nan 0.000 0.438 77 Y N 2.512 122.932 120.300 0.201 0.000 2.468 77 Y HA 0.339 4.889 4.550 0.000 0.000 0.342 77 Y C 0.257 176.283 175.900 0.209 0.000 1.021 77 Y CA -0.669 57.546 58.100 0.192 0.000 1.079 77 Y CB 1.564 40.149 38.460 0.208 0.000 1.226 77 Y HN 0.566 nan 8.280 nan 0.000 0.460 78 N N 3.137 121.957 118.700 0.200 0.000 2.476 78 N HA 0.350 5.090 4.740 0.000 0.000 0.275 78 N C -2.692 172.738 175.510 -0.133 0.000 1.190 78 N CA -1.794 51.246 53.050 -0.016 0.000 0.977 78 N CB 0.727 39.183 38.487 -0.052 0.000 1.200 78 N HN 0.271 nan 8.380 nan 0.000 0.515 79 P HA 0.014 nan 4.420 nan 0.000 0.267 79 P C 0.460 177.650 177.300 -0.183 0.000 1.205 79 P CA 0.608 63.347 63.100 -0.602 0.000 0.765 79 P CB 0.561 31.637 31.700 -1.039 0.000 0.828 80 G N 2.341 111.121 108.800 -0.034 0.000 2.205 80 G HA2 -0.206 3.754 3.960 0.000 0.000 0.261 80 G HA3 -0.206 3.754 3.960 0.000 0.000 0.261 80 G C -0.008 174.940 174.900 0.079 0.000 0.980 80 G CA -0.013 45.106 45.100 0.032 0.000 0.632 80 G HN 0.515 nan 8.290 nan 0.000 0.533 81 D N 0.263 120.735 120.400 0.121 0.000 2.372 81 D HA 0.467 5.107 4.640 0.000 0.000 0.243 81 D C 1.838 178.283 176.300 0.241 0.000 1.121 81 D CA 0.790 54.881 54.000 0.152 0.000 0.898 81 D CB 1.133 42.012 40.800 0.131 0.000 1.202 81 D HN 0.305 nan 8.370 nan 0.000 0.428 82 T N -2.307 112.353 114.554 0.176 0.000 3.107 82 T HA 0.102 4.452 4.350 0.000 0.000 0.249 82 T C 0.280 175.128 174.700 0.246 0.000 1.096 82 T CA -0.176 62.041 62.100 0.196 0.000 1.012 82 T CB 0.344 69.279 68.868 0.111 0.000 0.977 82 T HN 0.263 nan 8.240 nan 0.000 0.527 83 D N 0.757 121.249 120.400 0.153 0.000 2.583 83 D HA 0.444 5.084 4.640 0.000 0.000 0.248 83 D C -0.821 175.193 176.300 -0.476 0.000 1.209 83 D CA -0.533 53.441 54.000 -0.043 0.000 0.848 83 D CB 2.140 42.924 40.800 -0.027 0.000 1.431 83 D HN 0.180 nan 8.370 nan 0.000 0.436 84 S N -0.419 114.833 115.700 -0.746 0.000 2.617 84 S HA 0.409 4.880 4.470 0.000 0.000 0.269 84 S C 1.148 175.574 174.600 -0.290 0.000 1.292 84 S CA -0.144 57.583 58.200 -0.788 0.000 1.010 84 S CB 1.367 64.180 63.200 -0.646 0.000 0.944 84 S HN 0.614 nan 8.310 nan 0.000 0.536 85 V N -2.521 117.294 119.914 -0.165 0.000 3.605 85 V HA 0.422 4.543 4.120 0.000 0.000 0.284 85 V C 0.158 176.289 176.094 0.062 0.000 1.386 85 V CA 0.272 62.547 62.300 -0.043 0.000 1.053 85 V CB -1.152 30.654 31.823 -0.028 0.000 0.857 85 V HN 0.949 nan 8.190 nan 0.000 0.436 86 H N 0.225 119.260 119.070 -0.058 0.000 3.016 86 H HA 0.880 5.436 4.556 0.000 0.000 0.362 86 H C -0.867 174.453 175.328 -0.013 0.000 1.233 86 H CA -0.275 55.763 56.048 -0.018 0.000 1.124 86 H CB 2.153 31.924 29.762 0.016 0.000 1.850 86 H HN 0.466 nan 8.280 nan 0.000 0.549 87 A N 0.840 123.534 122.820 -0.210 0.000 2.612 87 A HA 0.422 4.742 4.320 0.000 0.000 0.293 87 A C 0.651 178.065 177.584 -0.283 0.000 1.075 87 A CA -0.016 51.899 52.037 -0.204 0.000 0.680 87 A CB 0.439 19.402 19.000 -0.061 0.000 1.279 87 A HN 0.820 nan 8.150 nan 0.000 0.411 88 T N -1.254 113.200 114.554 -0.167 0.000 3.023 88 T HA 0.461 4.811 4.350 0.000 0.000 0.266 88 T C 1.269 175.912 174.700 -0.096 0.000 1.093 88 T CA 1.224 63.250 62.100 -0.123 0.000 1.129 88 T CB -0.535 68.306 68.868 -0.045 0.000 0.899 88 T HN 2.727 nan 8.240 nan 0.000 0.491 89 G N 1.249 109.999 108.800 -0.083 0.000 2.712 89 G HA2 0.023 3.983 3.960 0.000 0.000 0.686 89 G HA3 0.023 3.983 3.960 0.000 0.000 0.686 89 G C -0.367 174.462 174.900 -0.118 0.000 1.321 89 G CA -0.668 44.389 45.100 -0.073 0.000 0.813 89 G HN 1.370 nan 8.290 nan 0.000 0.599 90 V N -1.151 118.698 119.914 -0.109 0.000 2.694 90 V HA 0.534 4.654 4.120 0.000 0.000 0.306 90 V C 0.285 176.235 176.094 -0.240 0.000 1.054 90 V CA -0.010 62.193 62.300 -0.161 0.000 1.161 90 V CB 1.274 33.038 31.823 -0.098 0.000 0.916 90 V HN 0.879 nan 8.190 nan 0.000 0.490 91 Q N 3.907 123.448 119.800 -0.431 0.000 2.365 91 Q HA 0.610 4.951 4.340 0.000 0.000 0.269 91 Q C -0.757 175.034 176.000 -0.349 0.000 1.061 91 Q CA -0.702 54.816 55.803 -0.475 0.000 0.816 91 Q CB 2.842 31.047 28.738 -0.889 0.000 1.325 91 Q HN 0.843 nan 8.270 nan 0.000 0.446 92 L N 2.150 123.269 121.223 -0.174 0.000 2.357 92 L HA 0.500 4.840 4.340 0.000 0.000 0.273 92 L C -0.055 176.809 176.870 -0.010 0.000 1.080 92 L CA -0.332 54.464 54.840 -0.072 0.000 0.803 92 L CB 0.803 42.837 42.059 -0.041 0.000 1.174 92 L HN 0.445 nan 8.230 nan 0.000 0.443 93 M N 1.570 121.196 119.600 0.042 0.000 2.456 93 M HA 0.534 5.014 4.480 0.000 0.000 0.324 93 M C 0.064 176.394 176.300 0.050 0.000 1.124 93 M CA -0.360 54.990 55.300 0.084 0.000 0.959 93 M CB 2.104 34.785 32.600 0.135 0.000 1.692 93 M HN 0.630 nan 8.290 nan 0.000 0.444 94 G N -0.121 108.705 108.800 0.045 0.000 3.211 94 G HA2 0.478 4.438 3.960 0.000 0.000 0.262 94 G HA3 0.478 4.438 3.960 0.000 0.000 0.262 94 G C 0.430 175.346 174.900 0.027 0.000 1.352 94 G CA -0.364 44.754 45.100 0.029 0.000 1.004 94 G HN 0.677 nan 8.290 nan 0.000 0.559 95 T N -2.429 112.136 114.554 0.018 0.000 3.148 95 T HA 0.267 4.617 4.350 0.000 0.000 0.253 95 T C 0.283 174.990 174.700 0.012 0.000 1.134 95 T CA 0.132 62.240 62.100 0.014 0.000 1.051 95 T CB -0.116 68.758 68.868 0.009 0.000 0.959 95 T HN 0.274 nan 8.240 nan 0.000 0.525 96 V N 2.226 122.149 119.914 0.015 0.000 2.656 96 V HA 0.456 4.576 4.120 0.000 0.000 0.307 96 V C -2.492 173.614 176.094 0.020 0.000 1.051 96 V CA -2.461 59.847 62.300 0.013 0.000 0.893 96 V CB 2.042 33.871 31.823 0.011 0.000 0.999 96 V HN 0.125 nan 8.190 nan 0.000 0.426 97 P HA 0.249 nan 4.420 nan 0.000 0.265 97 P C -0.724 176.594 177.300 0.030 0.000 1.193 97 P CA 0.020 63.133 63.100 0.022 0.000 0.765 97 P CB 0.421 32.128 31.700 0.013 0.000 0.823 98 R N 1.433 121.961 120.500 0.045 0.000 2.621 98 R HA 0.520 4.860 4.340 0.000 0.000 0.284 98 R C -1.128 175.212 176.300 0.066 0.000 0.998 98 R CA -0.449 55.682 56.100 0.052 0.000 0.895 98 R CB 1.473 31.809 30.300 0.060 0.000 1.195 98 R HN 0.341 nan 8.270 nan 0.000 0.450 99 T N 2.860 117.446 114.554 0.053 0.000 2.824 99 T HA 0.469 4.819 4.350 0.000 0.000 0.280 99 T C -0.827 173.912 174.700 0.065 0.000 0.995 99 T CA -0.495 61.639 62.100 0.056 0.000 1.009 99 T CB 1.657 70.546 68.868 0.035 0.000 0.955 99 T HN 0.211 nan 8.240 nan 0.000 0.452 100 V N 3.123 123.089 119.914 0.086 0.000 2.735 100 V HA 0.588 4.709 4.120 0.000 0.000 0.310 100 V C -0.101 176.035 176.094 0.070 0.000 1.061 100 V CA -1.051 61.297 62.300 0.081 0.000 0.913 100 V CB 2.172 34.070 31.823 0.125 0.000 1.005 100 V HN 0.722 nan 8.190 nan 0.000 0.428 101 R N 2.864 123.395 120.500 0.052 0.000 2.514 101 R HA 0.729 5.069 4.340 0.000 0.000 0.301 101 R C -1.643 174.686 176.300 0.049 0.000 0.962 101 R CA -0.721 55.410 56.100 0.052 0.000 0.882 101 R CB 1.545 31.868 30.300 0.039 0.000 1.143 101 R HN 0.564 nan 8.270 nan 0.000 0.452 102 L N 3.464 124.728 121.223 0.068 0.000 2.316 102 L HA 0.451 4.791 4.340 0.000 0.000 0.280 102 L C -1.360 175.579 176.870 0.115 0.000 1.006 102 L CA 0.146 55.018 54.840 0.053 0.000 0.836 102 L CB 2.011 44.085 42.059 0.026 0.000 1.221 102 L HN 0.609 nan 8.230 nan 0.000 0.418 103 T N 6.523 121.168 114.554 0.152 0.000 2.791 103 T HA 0.524 4.875 4.350 0.000 0.000 0.288 103 T C -2.651 172.170 174.700 0.200 0.000 0.999 103 T CA -0.998 61.180 62.100 0.130 0.000 0.952 103 T CB 1.338 70.246 68.868 0.068 0.000 0.938 103 T HN 0.435 nan 8.240 nan 0.000 0.444 104 P HA 0.317 nan 4.420 nan 0.000 0.274 104 P C -0.375 176.904 177.300 -0.036 0.000 1.231 104 P CA -0.655 62.483 63.100 0.063 0.000 0.790 104 P CB 1.213 32.964 31.700 0.085 0.000 0.951 105 R N 0.444 120.869 120.500 -0.125 0.000 2.810 105 R HA 0.586 4.926 4.340 0.000 0.000 0.245 105 R C -0.478 175.786 176.300 -0.059 0.000 1.168 105 R CA -1.170 54.882 56.100 -0.081 0.000 1.096 105 R CB -0.330 29.910 30.300 -0.100 0.000 1.259 105 R HN 0.074 nan 8.270 nan 0.000 0.518 106 V N 1.177 121.071 119.914 -0.034 0.000 2.625 106 V HA 0.110 4.231 4.120 0.000 0.000 0.305 106 V C 1.452 177.530 176.094 -0.025 0.000 1.055 106 V CA 2.132 64.424 62.300 -0.015 0.000 1.209 106 V CB 0.228 32.047 31.823 -0.007 0.000 0.877 106 V HN 1.107 nan 8.190 nan 0.000 0.489 107 G N 3.849 112.643 108.800 -0.011 0.000 2.213 107 G HA2 -0.241 3.719 3.960 0.000 0.000 0.236 107 G HA3 -0.241 3.719 3.960 0.000 0.000 0.236 107 G C 0.465 175.351 174.900 -0.023 0.000 0.991 107 G CA 0.403 45.493 45.100 -0.017 0.000 0.629 107 G HN 0.676 nan 8.290 nan 0.000 0.517 108 Q N -0.581 119.202 119.800 -0.029 0.000 2.159 108 Q HA 0.314 4.654 4.340 0.000 0.000 0.217 108 Q C 1.139 177.155 176.000 0.028 0.000 0.818 108 Q CA -0.232 55.564 55.803 -0.011 0.000 1.008 108 Q CB 0.406 29.108 28.738 -0.059 0.000 1.148 108 Q HN 0.259 nan 8.270 nan 0.000 0.491 109 N N 0.480 119.189 118.700 0.014 0.000 2.187 109 N HA 0.065 4.806 4.740 0.000 0.000 0.212 109 N C -0.685 174.836 175.510 0.018 0.000 1.152 109 N CA -0.043 53.018 53.050 0.018 0.000 0.872 109 N CB 0.505 39.007 38.487 0.026 0.000 1.025 109 N HN 0.140 nan 8.380 nan 0.000 0.514 110 N N 0.286 118.982 118.700 -0.006 0.000 2.407 110 N HA -0.075 4.666 4.740 0.000 0.000 0.250 110 N C -0.146 175.331 175.510 -0.054 0.000 1.236 110 N CA 0.259 53.310 53.050 0.003 0.000 0.879 110 N CB 0.283 38.724 38.487 -0.076 0.000 1.088 110 N HN 0.090 nan 8.380 nan 0.000 0.450 111 W N 1.613 122.825 121.300 -0.146 0.000 2.190 111 W HA 0.223 4.883 4.660 0.000 0.000 0.330 111 W C 0.189 176.507 176.519 -0.336 0.000 1.299 111 W CA -0.136 57.126 57.345 -0.138 0.000 1.215 111 W CB 0.034 29.459 29.460 -0.058 0.000 1.147 111 W HN 0.315 nan 8.180 nan 0.000 0.563 112 F N 4.782 124.515 119.950 -0.361 0.000 2.420 112 F HA 0.233 4.760 4.527 0.000 0.000 0.352 112 F C 0.571 176.097 175.800 -0.457 0.000 1.108 112 F CA -1.047 56.544 58.000 -0.682 0.000 1.162 112 F CB -0.137 38.006 39.000 -1.429 0.000 1.118 112 F HN 0.069 nan 8.300 nan 0.000 0.510 113 F N 0.423 120.376 119.950 0.004 0.000 2.490 113 F HA 0.453 4.981 4.527 0.000 0.000 0.336 113 F C 1.344 177.208 175.800 0.107 0.000 1.178 113 F CA -1.142 56.893 58.000 0.059 0.000 1.301 113 F CB -0.541 38.484 39.000 0.041 0.000 1.175 113 F HN 0.578 nan 8.300 nan 0.000 0.593 114 G N 0.717 109.767 108.800 0.417 0.000 2.469 114 G HA2 -0.327 3.634 3.960 0.000 0.000 0.220 114 G HA3 -0.327 3.634 3.960 0.000 0.000 0.220 114 G C 1.129 176.239 174.900 0.349 0.000 1.136 114 G CA 0.918 46.221 45.100 0.338 0.000 0.759 114 G HN 0.652 nan 8.290 nan 0.000 0.562 115 N N 0.627 119.596 118.700 0.449 0.000 2.370 115 N HA 0.036 4.776 4.740 0.000 0.000 0.198 115 N C 1.006 176.785 175.510 0.448 0.000 1.156 115 N CA 0.549 53.827 53.050 0.380 0.000 0.839 115 N CB -0.113 38.538 38.487 0.274 0.000 0.989 115 N HN 0.431 nan 8.380 nan 0.000 0.468 116 T N -0.413 114.359 114.554 0.363 0.000 2.933 116 T HA -0.032 4.318 4.350 0.000 0.000 0.306 116 T C 0.507 175.319 174.700 0.187 0.000 1.045 116 T CA -0.567 61.620 62.100 0.146 0.000 1.143 116 T CB 0.342 69.189 68.868 -0.034 0.000 1.003 116 T HN 0.323 nan 8.240 nan 0.000 0.540 117 E N 3.148 123.443 120.200 0.159 0.000 2.437 117 E HA 0.022 4.372 4.350 0.000 0.000 0.263 117 E C 0.669 177.318 176.600 0.083 0.000 1.030 117 E CA -0.645 55.824 56.400 0.116 0.000 0.934 117 E CB 0.652 30.412 29.700 0.099 0.000 0.943 117 E HN 0.614 nan 8.360 nan 0.000 0.444 118 E N 1.895 122.126 120.200 0.053 0.000 2.160 118 E HA -0.199 4.151 4.350 0.000 0.000 0.195 118 E C 1.593 178.194 176.600 0.002 0.000 0.991 118 E CA 1.570 57.981 56.400 0.018 0.000 0.810 118 E CB -0.171 29.529 29.700 -0.001 0.000 0.742 118 E HN 0.700 nan 8.360 nan 0.000 0.466 119 A N 1.269 124.094 122.820 0.008 0.000 2.278 119 A HA -0.002 4.318 4.320 0.000 0.000 0.212 119 A C 0.862 178.445 177.584 -0.001 0.000 1.213 119 A CA -0.147 51.884 52.037 -0.010 0.000 0.840 119 A CB -0.186 18.807 19.000 -0.012 0.000 0.866 119 A HN 0.036 nan 8.150 nan 0.000 0.489 120 E N 0.981 121.201 120.200 0.033 0.000 2.366 120 E HA 0.198 4.548 4.350 0.000 0.000 0.266 120 E C -0.327 176.294 176.600 0.035 0.000 1.015 120 E CA 0.208 56.644 56.400 0.059 0.000 0.906 120 E CB 0.315 30.091 29.700 0.127 0.000 0.979 120 E HN 0.244 nan 8.360 nan 0.000 0.443 121 T N 5.680 120.218 114.554 -0.026 0.000 2.851 121 T HA 0.197 4.547 4.350 0.000 0.000 0.298 121 T C 1.059 175.753 174.700 -0.010 0.000 0.977 121 T CA -0.050 61.972 62.100 -0.130 0.000 1.126 121 T CB 0.414 69.009 68.868 -0.455 0.000 0.916 121 T HN 0.496 nan 8.240 nan 0.000 0.529 122 I N 1.842 122.468 120.570 0.094 0.000 3.443 122 I HA 0.324 4.495 4.170 0.000 0.000 0.277 122 I C 0.050 176.351 176.117 0.306 0.000 1.169 122 I CA 0.166 61.622 61.300 0.259 0.000 1.419 122 I CB 0.356 38.514 38.000 0.263 0.000 1.331 122 I HN 0.320 nan 8.210 nan 0.000 0.458 123 L N 0.634 121.981 121.223 0.207 0.000 2.422 123 L HA 0.816 5.156 4.340 0.000 0.000 0.264 123 L C -1.151 175.852 176.870 0.221 0.000 0.984 123 L CA -0.380 54.527 54.840 0.112 0.000 0.819 123 L CB 1.897 43.714 42.059 -0.404 0.000 1.330 123 L HN 0.017 nan 8.230 nan 0.000 0.410 124 A N 5.426 128.406 122.820 0.267 0.000 2.371 124 A HA 0.850 5.170 4.320 0.000 0.000 0.311 124 A C -1.216 176.505 177.584 0.228 0.000 1.068 124 A CA -0.449 51.743 52.037 0.259 0.000 0.744 124 A CB 1.051 20.222 19.000 0.284 0.000 1.239 124 A HN 0.626 nan 8.150 nan 0.000 0.435 125 I N 2.445 123.156 120.570 0.234 0.000 2.418 125 I HA 0.258 4.429 4.170 0.000 0.000 0.287 125 I C -1.053 175.155 176.117 0.152 0.000 1.008 125 I CA -0.733 60.682 61.300 0.192 0.000 1.104 125 I CB 1.944 40.059 38.000 0.192 0.000 1.264 125 I HN 0.565 nan 8.210 nan 0.000 0.438 126 D N 5.279 125.769 120.400 0.149 0.000 2.255 126 D HA 0.355 4.996 4.640 0.000 0.000 0.249 126 D C 0.262 176.640 176.300 0.130 0.000 1.078 126 D CA -0.053 54.016 54.000 0.115 0.000 0.896 126 D CB 2.191 43.047 40.800 0.095 0.000 1.194 126 D HN 0.660 nan 8.370 nan 0.000 0.429 127 G N 1.084 109.941 108.800 0.095 0.000 2.335 127 G HA2 0.539 4.499 3.960 0.000 0.000 0.316 127 G HA3 0.539 4.499 3.960 0.000 0.000 0.316 127 G C -0.775 174.168 174.900 0.071 0.000 1.129 127 G CA -0.370 44.787 45.100 0.095 0.000 0.899 127 G HN 0.231 nan 8.290 nan 0.000 0.448 128 L N 1.864 123.129 121.223 0.070 0.000 2.401 128 L HA 0.680 5.020 4.340 0.000 0.000 0.266 128 L C 0.114 177.004 176.870 0.035 0.000 0.991 128 L CA -1.061 53.805 54.840 0.043 0.000 0.818 128 L CB 2.321 44.398 42.059 0.030 0.000 1.321 128 L HN 0.527 nan 8.230 nan 0.000 0.413 129 V N -1.579 118.349 119.914 0.024 0.000 2.864 129 V HA 0.705 4.825 4.120 0.000 0.000 0.314 129 V C 0.554 176.656 176.094 0.012 0.000 1.073 129 V CA 0.036 62.348 62.300 0.019 0.000 0.956 129 V CB 1.707 33.541 31.823 0.018 0.000 1.023 129 V HN 0.828 nan 8.190 nan 0.000 0.435 130 S N 0.826 116.531 115.700 0.008 0.000 2.486 130 S HA 0.100 4.570 4.470 0.000 0.000 0.220 130 S C 0.824 175.427 174.600 0.005 0.000 1.011 130 S CA 0.363 58.566 58.200 0.005 0.000 0.921 130 S CB -0.188 63.013 63.200 0.001 0.000 0.785 130 S HN 0.856 nan 8.310 nan 0.000 0.517 131 T N 3.060 117.618 114.554 0.006 0.000 2.771 131 T HA 0.316 4.666 4.350 0.000 0.000 0.291 131 T C -0.323 174.380 174.700 0.006 0.000 0.954 131 T CA -0.494 61.610 62.100 0.006 0.000 1.045 131 T CB 1.168 70.040 68.868 0.006 0.000 0.917 131 T HN 0.242 nan 8.240 nan 0.000 0.484 132 K N 1.912 122.315 120.400 0.005 0.000 2.491 132 K HA 0.195 4.515 4.320 0.000 0.000 0.279 132 K C 1.387 177.990 176.600 0.006 0.000 1.026 132 K CA 1.124 57.415 56.287 0.006 0.000 1.070 132 K CB -0.148 32.354 32.500 0.005 0.000 0.887 132 K HN 0.947 nan 8.250 nan 0.000 0.481 133 G N 2.013 110.818 108.800 0.007 0.000 2.189 133 G HA2 -0.336 3.624 3.960 0.000 0.000 0.267 133 G HA3 -0.336 3.624 3.960 0.000 0.000 0.267 133 G C 0.204 175.108 174.900 0.007 0.000 0.975 133 G CA 0.289 45.393 45.100 0.007 0.000 0.644 133 G HN 0.884 nan 8.290 nan 0.000 0.537 134 A N -0.256 122.569 122.820 0.008 0.000 2.366 134 A HA 0.602 4.922 4.320 0.000 0.000 0.249 134 A C 0.500 178.090 177.584 0.010 0.000 1.084 134 A CA 0.036 52.078 52.037 0.009 0.000 0.794 134 A CB 0.299 19.304 19.000 0.009 0.000 1.034 134 A HN 0.373 nan 8.150 nan 0.000 0.491 135 N N -0.104 118.602 118.700 0.010 0.000 2.492 135 N HA 0.521 5.261 4.740 0.000 0.000 0.289 135 N C -0.150 175.369 175.510 0.014 0.000 1.133 135 N CA 0.029 53.085 53.050 0.011 0.000 0.961 135 N CB 1.666 40.158 38.487 0.009 0.000 1.186 135 N HN 0.787 nan 8.380 nan 0.000 0.493 136 A N 1.976 124.807 122.820 0.017 0.000 2.401 136 A HA 0.384 4.704 4.320 0.000 0.000 0.259 136 A C -1.784 175.812 177.584 0.019 0.000 1.103 136 A CA -0.795 51.256 52.037 0.023 0.000 0.789 136 A CB -0.332 18.684 19.000 0.028 0.000 1.035 136 A HN 0.483 nan 8.150 nan 0.000 0.491 137 P HA 0.167 nan 4.420 nan 0.000 0.277 137 P C 0.143 177.453 177.300 0.017 0.000 1.271 137 P CA -0.433 62.676 63.100 0.016 0.000 0.795 137 P CB 0.595 32.305 31.700 0.017 0.000 1.101 138 S N 0.497 116.204 115.700 0.012 0.000 2.546 138 S HA 0.125 4.595 4.470 0.000 0.000 0.290 138 S C 0.082 174.691 174.600 0.014 0.000 1.290 138 S CA 0.100 58.306 58.200 0.010 0.000 1.069 138 S CB -1.374 61.828 63.200 0.004 0.000 0.846 138 S HN 0.721 nan 8.310 nan 0.000 0.495 139 N N 1.378 120.087 118.700 0.015 0.000 2.823 139 N HA 0.602 5.342 4.740 0.000 0.000 0.251 139 N C -1.831 173.688 175.510 0.015 0.000 1.392 139 N CA -0.895 52.167 53.050 0.020 0.000 0.864 139 N CB 1.698 40.206 38.487 0.034 0.000 1.481 139 N HN 0.367 nan 8.380 nan 0.000 0.508 140 T N 0.309 114.870 114.554 0.011 0.000 2.993 140 T HA 0.552 4.902 4.350 0.000 0.000 0.312 140 T C -1.519 173.186 174.700 0.008 0.000 1.115 140 T CA -0.544 61.563 62.100 0.012 0.000 1.027 140 T CB 1.526 70.382 68.868 -0.022 0.000 1.116 140 T HN 0.399 nan 8.240 nan 0.000 0.464 141 V N 3.946 123.876 119.914 0.027 0.000 2.588 141 V HA 0.566 4.686 4.120 0.000 0.000 0.304 141 V C -0.574 175.552 176.094 0.053 0.000 1.042 141 V CA -0.794 61.492 62.300 -0.023 0.000 0.877 141 V CB 1.777 33.531 31.823 -0.116 0.000 0.996 141 V HN 0.786 nan 8.190 nan 0.000 0.425 142 I N 4.828 125.413 120.570 0.025 0.000 2.354 142 I HA 0.510 4.680 4.170 0.000 0.000 0.292 142 I C -0.678 175.446 176.117 0.013 0.000 0.989 142 I CA -0.774 60.573 61.300 0.079 0.000 1.188 142 I CB 1.981 40.028 38.000 0.078 0.000 1.342 142 I HN 0.251 nan 8.210 nan 0.000 0.457 143 V N 5.127 125.050 119.914 0.015 0.000 2.448 143 V HA 0.408 4.528 4.120 0.000 0.000 0.295 143 V C -0.112 176.088 176.094 0.177 0.000 1.025 143 V CA -0.341 61.943 62.300 -0.026 0.000 0.859 143 V CB 1.898 33.486 31.823 -0.391 0.000 0.988 143 V HN 0.721 nan 8.190 nan 0.000 0.431 144 T N 3.939 118.611 114.554 0.196 0.000 2.815 144 T HA 0.593 4.944 4.350 0.000 0.000 0.289 144 T C 0.299 175.023 174.700 0.041 0.000 1.000 144 T CA -0.394 61.815 62.100 0.183 0.000 0.958 144 T CB 1.398 70.342 68.868 0.126 0.000 0.944 144 T HN 0.891 nan 8.240 nan 0.000 0.442 145 G N 0.676 109.357 108.800 -0.198 0.000 2.371 145 G HA2 0.503 4.463 3.960 0.000 0.000 0.326 145 G HA3 0.503 4.463 3.960 0.000 0.000 0.326 145 G C -0.596 173.594 174.900 -1.183 0.000 1.127 145 G CA -0.470 43.898 45.100 -1.220 0.000 0.885 145 G HN 0.849 nan 8.290 nan 0.000 0.477 146 C N 2.992 121.465 119.300 -1.377 0.000 2.298 146 C HA 0.828 5.289 4.460 0.000 0.000 0.323 146 C C -0.953 173.310 174.990 -1.213 0.000 1.284 146 C CA -1.142 57.190 59.018 -1.144 0.000 1.577 146 C CB -1.435 25.777 27.740 -0.879 0.000 2.249 146 C HN 0.452 nan 8.230 nan 0.000 0.497 147 F N 4.230 123.843 119.950 -0.562 0.000 2.532 147 F HA 0.598 5.126 4.527 0.000 0.000 0.321 147 F C 0.359 175.967 175.800 -0.321 0.000 1.089 147 F CA -0.689 57.056 58.000 -0.424 0.000 0.926 147 F CB 1.194 39.952 39.000 -0.403 0.000 1.168 147 F HN 0.478 nan 8.300 nan 0.000 0.459 148 R N 3.146 123.577 120.500 -0.115 0.000 2.312 148 R HA 0.699 5.039 4.340 0.000 0.000 0.311 148 R C -1.539 174.757 176.300 -0.007 0.000 1.004 148 R CA -0.458 55.587 56.100 -0.092 0.000 0.902 148 R CB 0.764 30.969 30.300 -0.158 0.000 1.073 148 R HN 0.732 nan 8.270 nan 0.000 0.457 149 L N 3.456 124.766 121.223 0.144 0.000 2.329 149 L HA 0.627 4.967 4.340 0.000 0.000 0.279 149 L C 0.140 177.228 176.870 0.362 0.000 1.014 149 L CA -1.035 53.957 54.840 0.254 0.000 0.814 149 L CB 1.868 44.014 42.059 0.145 0.000 1.257 149 L HN 0.709 nan 8.230 nan 0.000 0.424 150 A N 3.621 126.713 122.820 0.454 0.000 2.257 150 A HA 0.765 5.085 4.320 0.000 0.000 0.289 150 A C -2.449 175.236 177.584 0.168 0.000 1.095 150 A CA -1.475 50.730 52.037 0.280 0.000 0.836 150 A CB -0.019 19.102 19.000 0.202 0.000 1.111 150 A HN 0.463 nan 8.150 nan 0.000 0.497 151 P HA 0.166 nan 4.420 nan 0.000 0.269 151 P C -0.317 177.031 177.300 0.079 0.000 1.215 151 P CA 0.040 63.184 63.100 0.074 0.000 0.780 151 P CB 0.538 32.264 31.700 0.044 0.000 0.898 152 S N 0.918 116.659 115.700 0.069 0.000 2.572 152 S HA 0.012 4.482 4.470 0.000 0.000 0.279 152 S C 0.368 175.000 174.600 0.054 0.000 1.341 152 S CA -0.240 58.001 58.200 0.067 0.000 1.043 152 S CB -0.035 63.197 63.200 0.053 0.000 0.887 152 S HN 0.453 nan 8.310 nan 0.000 0.516 153 E N 3.036 123.272 120.200 0.059 0.000 1.986 153 E HA 0.249 4.600 4.350 0.000 0.000 0.264 153 E C -0.840 175.782 176.600 0.036 0.000 1.023 153 E CA -0.287 56.140 56.400 0.044 0.000 0.834 153 E CB 0.017 29.748 29.700 0.051 0.000 1.111 153 E HN 0.467 nan 8.360 nan 0.000 0.417 154 L N 2.972 124.212 121.223 0.028 0.000 2.418 154 L HA 0.238 4.578 4.340 0.000 0.000 0.265 154 L C 0.623 177.503 176.870 0.018 0.000 1.143 154 L CA -0.834 54.020 54.840 0.023 0.000 0.809 154 L CB 0.951 43.022 42.059 0.020 0.000 1.124 154 L HN 0.436 nan 8.230 nan 0.000 0.456 155 Q N 0.981 120.791 119.800 0.016 0.000 2.227 155 Q HA 0.297 4.638 4.340 0.000 0.000 0.245 155 Q C -0.249 175.756 176.000 0.009 0.000 0.926 155 Q CA -0.285 55.525 55.803 0.012 0.000 0.895 155 Q CB 1.827 30.573 28.738 0.012 0.000 1.230 155 Q HN 0.629 nan 8.270 nan 0.000 0.450 156 S N 0.182 115.886 115.700 0.007 0.000 2.617 156 S HA 0.369 4.839 4.470 0.000 0.000 0.269 156 S C 0.045 174.648 174.600 0.005 0.000 1.292 156 S CA -0.301 57.902 58.200 0.005 0.000 1.010 156 S CB 0.640 63.842 63.200 0.003 0.000 0.944 156 S HN 0.516 nan 8.310 nan 0.000 0.536 157 S N 0.000 115.703 115.700 0.005 0.000 2.498 157 S HA 0.000 4.470 4.470 0.000 0.000 0.327 157 S CA 0.000 58.203 58.200 0.005 0.000 1.107 157 S CB 0.000 63.203 63.200 0.005 0.000 0.593 157 S HN 0.000 nan 8.310 nan 0.000 0.517