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 2f2o_1_A DATA FIRST_RESID 5 DATA SEQUENCE TEEQIAEFKE AFSLFDKDGD GTITTKELGT VMRSLGQNPT EAELQDMINE DATA SEQUENCE VDADGNGTID FPEFLTMMAR KMKDTDSEEE IREAFRVFDK DGNGYISAAE DATA SEQUENCE LRHVMTNLXX KLTDEEVDEM IREADIDGDG QVNYEEFVQM MTAXXXXXXX DATA SEQUENCE XXXXXXIRNK IRAIGKMARV F 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.713 174.700 0.021 0.000 1.109 5 T CA 0.000 62.132 62.100 0.054 0.000 1.349 5 T CB 0.000 68.893 68.868 0.042 0.000 0.612 6 E N 1.217 121.419 120.200 0.003 0.000 4.064 6 E HA -0.147 4.228 4.350 0.040 0.000 0.278 6 E C -0.794 175.779 176.600 -0.044 0.000 1.326 6 E CA 0.768 57.155 56.400 -0.022 0.000 2.156 6 E CB -1.599 28.084 29.700 -0.029 0.000 1.953 6 E HN 0.744 nan 8.360 nan 0.000 0.530 7 E N -0.148 120.009 120.200 -0.071 0.000 2.569 7 E HA 0.217 4.591 4.350 0.040 0.000 0.205 7 E C 0.870 177.362 176.600 -0.180 0.000 1.006 7 E CA 0.237 56.579 56.400 -0.097 0.000 0.985 7 E CB 0.328 29.992 29.700 -0.060 0.000 1.060 7 E HN 0.373 nan 8.360 nan 0.000 0.460 8 Q N 0.432 120.074 119.800 -0.263 0.000 2.173 8 Q HA -0.222 4.143 4.340 0.040 0.000 0.208 8 Q C 1.618 177.127 176.000 -0.819 0.000 0.989 8 Q CA 1.222 56.692 55.803 -0.555 0.000 0.872 8 Q CB -0.045 28.382 28.738 -0.518 0.000 0.909 8 Q HN 0.399 nan 8.270 nan 0.000 0.420 9 I N 0.177 120.509 120.570 -0.397 0.000 2.202 9 I HA -0.218 3.977 4.170 0.040 0.000 0.242 9 I C 2.366 178.462 176.117 -0.035 0.000 1.091 9 I CA 1.306 62.532 61.300 -0.123 0.000 1.368 9 I CB -1.562 36.455 38.000 0.029 0.000 1.058 9 I HN 0.125 nan 8.210 nan 0.000 0.410 10 A N 0.749 123.536 122.820 -0.055 0.000 1.978 10 A HA -0.201 4.143 4.320 0.040 0.000 0.220 10 A C 2.211 179.816 177.584 0.036 0.000 1.170 10 A CA 1.478 53.521 52.037 0.009 0.000 0.636 10 A CB -0.550 18.446 19.000 -0.007 0.000 0.810 10 A HN 0.541 nan 8.150 nan 0.000 0.448 11 E N -0.655 119.508 120.200 -0.062 0.000 2.047 11 E HA -0.153 4.221 4.350 0.040 0.000 0.191 11 E C 1.775 178.483 176.600 0.181 0.000 0.987 11 E CA 1.253 57.645 56.400 -0.013 0.000 0.799 11 E CB -0.417 29.209 29.700 -0.123 0.000 0.752 11 E HN 0.799 nan 8.360 nan 0.000 0.449 12 F N 1.650 121.738 119.950 0.230 0.000 2.126 12 F HA -0.188 4.343 4.527 0.008 0.000 0.299 12 F C 2.490 178.539 175.800 0.416 0.000 1.096 12 F CA 0.751 58.944 58.000 0.323 0.000 1.255 12 F CB -0.152 39.063 39.000 0.359 0.000 0.997 12 F HN -0.098 nan 8.300 nan 0.000 0.479 13 K N 0.011 120.776 120.400 0.609 0.000 2.103 13 K HA -0.175 4.170 4.320 0.040 0.000 0.204 13 K C 1.877 178.699 176.600 0.370 0.000 1.052 13 K CA 1.254 57.868 56.287 0.545 0.000 0.945 13 K CB -0.175 32.495 32.500 0.283 0.000 0.722 13 K HN 0.045 nan 8.250 nan 0.000 0.443 14 E N 0.982 121.341 120.200 0.266 0.000 2.051 14 E HA -0.164 4.211 4.350 0.040 0.000 0.192 14 E C 1.761 178.483 176.600 0.203 0.000 0.991 14 E CA 1.537 58.049 56.400 0.186 0.000 0.799 14 E CB -0.169 29.610 29.700 0.132 0.000 0.748 14 E HN 0.298 nan 8.360 nan 0.000 0.449 15 A N -0.005 122.994 122.820 0.298 0.000 1.851 15 A HA -0.200 4.144 4.320 0.040 0.000 0.216 15 A C 2.261 179.999 177.584 0.258 0.000 1.195 15 A CA 1.643 53.909 52.037 0.382 0.000 0.622 15 A CB -1.199 18.172 19.000 0.618 0.000 0.831 15 A HN 0.448 nan 8.150 nan 0.000 0.444 16 F N 1.342 121.217 119.950 -0.124 0.000 2.120 16 F HA -0.243 4.307 4.527 0.038 0.000 0.300 16 F C 2.836 178.521 175.800 -0.192 0.000 1.095 16 F CA 2.235 59.846 58.000 -0.649 0.000 1.249 16 F CB -0.102 38.617 39.000 -0.467 0.000 0.995 16 F HN 0.314 nan 8.300 nan 0.000 0.480 17 S N 0.169 115.956 115.700 0.144 0.000 2.453 17 S HA -0.138 4.356 4.470 0.040 0.000 0.231 17 S C 2.132 176.710 174.600 -0.036 0.000 1.005 17 S CA 0.927 59.178 58.200 0.086 0.000 0.949 17 S CB -0.686 62.606 63.200 0.153 0.000 0.774 17 S HN 0.565 nan 8.310 nan 0.000 0.510 18 L N -0.498 120.687 121.223 -0.063 0.000 2.056 18 L HA 0.043 4.407 4.340 0.040 0.000 0.207 18 L C 1.948 178.634 176.870 -0.306 0.000 1.078 18 L CA 1.689 56.425 54.840 -0.174 0.000 0.749 18 L CB -0.519 41.416 42.059 -0.207 0.000 0.901 18 L HN 0.335 nan 8.230 nan 0.000 0.433 19 F N 0.425 120.225 119.950 -0.249 0.000 2.163 19 F HA -0.146 4.404 4.527 0.038 0.000 0.297 19 F C 1.382 176.972 175.800 -0.349 0.000 1.094 19 F CA 0.895 58.708 58.000 -0.311 0.000 1.290 19 F CB -0.481 38.247 39.000 -0.454 0.000 1.017 19 F HN 0.131 nan 8.300 nan 0.000 0.483 20 D N 0.985 121.211 120.400 -0.290 0.000 2.600 20 D HA -0.033 4.631 4.640 0.040 0.000 0.226 20 D C 1.456 177.708 176.300 -0.081 0.000 1.119 20 D CA 0.194 54.056 54.000 -0.230 0.000 1.051 20 D CB -0.076 40.566 40.800 -0.264 0.000 1.106 20 D HN 0.163 nan 8.370 nan 0.000 0.491 21 K N 1.291 121.652 120.400 -0.064 0.000 2.063 21 K HA -0.208 4.136 4.320 0.040 0.000 0.208 21 K C 1.080 177.670 176.600 -0.017 0.000 1.048 21 K CA 1.715 57.977 56.287 -0.041 0.000 0.928 21 K CB 0.166 32.643 32.500 -0.038 0.000 0.713 21 K HN 0.308 nan 8.250 nan 0.000 0.442 22 D N -1.376 119.020 120.400 -0.007 0.000 2.363 22 D HA -0.002 4.662 4.640 0.040 0.000 0.226 22 D C 1.073 177.389 176.300 0.026 0.000 1.020 22 D CA 0.923 54.928 54.000 0.009 0.000 0.892 22 D CB 0.000 40.806 40.800 0.010 0.000 0.900 22 D HN 0.414 nan 8.370 nan 0.000 0.531 23 G N 1.406 110.231 108.800 0.042 0.000 2.162 23 G HA2 -0.351 3.633 3.960 0.040 0.000 0.260 23 G HA3 -0.351 3.633 3.960 0.040 0.000 0.260 23 G C 0.723 175.677 174.900 0.089 0.000 0.976 23 G CA 0.602 45.745 45.100 0.073 0.000 0.655 23 G HN 0.585 nan 8.290 nan 0.000 0.533 24 D N 0.350 120.800 120.400 0.084 0.000 2.363 24 D HA 0.262 4.926 4.640 0.040 0.000 0.220 24 D C 1.756 178.130 176.300 0.123 0.000 0.994 24 D CA 0.962 55.012 54.000 0.083 0.000 0.890 24 D CB -0.589 40.249 40.800 0.063 0.000 0.906 24 D HN 1.634 nan 8.370 nan 0.000 0.530 25 G N 0.324 109.256 108.800 0.220 0.000 2.144 25 G HA2 -0.200 3.784 3.960 0.040 0.000 0.218 25 G HA3 -0.200 3.784 3.960 0.040 0.000 0.218 25 G C 0.297 175.440 174.900 0.405 0.000 0.988 25 G CA 0.394 45.672 45.100 0.297 0.000 0.659 25 G HN 0.839 nan 8.290 nan 0.000 0.522 26 T N -1.623 113.119 114.554 0.313 0.000 2.903 26 T HA 0.753 5.127 4.350 0.040 0.000 0.299 26 T C -0.460 174.268 174.700 0.047 0.000 1.093 26 T CA -0.879 61.365 62.100 0.241 0.000 1.002 26 T CB 2.557 71.506 68.868 0.135 0.000 1.127 26 T HN 0.572 nan 8.240 nan 0.000 0.488 27 I N 3.223 123.765 120.570 -0.046 0.000 2.339 27 I HA 0.397 4.591 4.170 0.040 0.000 0.290 27 I C 1.154 177.243 176.117 -0.048 0.000 0.994 27 I CA -0.671 60.538 61.300 -0.152 0.000 1.191 27 I CB 1.975 39.797 38.000 -0.296 0.000 1.343 27 I HN 0.982 nan 8.210 nan 0.000 0.458 28 T N 0.106 114.643 114.554 -0.027 0.000 2.849 28 T HA 0.183 4.557 4.350 0.040 0.000 0.276 28 T C 1.411 176.108 174.700 -0.006 0.000 0.971 28 T CA 0.037 62.133 62.100 -0.008 0.000 0.949 28 T CB 1.148 70.017 68.868 0.001 0.000 1.093 28 T HN 0.713 nan 8.240 nan 0.000 0.545 29 T N -1.489 113.066 114.554 0.001 0.000 2.746 29 T HA -0.117 4.258 4.350 0.040 0.000 0.267 29 T C 1.846 176.554 174.700 0.014 0.000 1.039 29 T CA 1.278 63.382 62.100 0.006 0.000 1.142 29 T CB -0.553 68.318 68.868 0.005 0.000 0.866 29 T HN 0.683 nan 8.240 nan 0.000 0.444 30 K N 1.324 121.731 120.400 0.011 0.000 1.988 30 K HA -0.236 4.108 4.320 0.040 0.000 0.221 30 K C 2.458 179.071 176.600 0.022 0.000 1.053 30 K CA 2.183 58.478 56.287 0.013 0.000 0.959 30 K CB -0.313 32.192 32.500 0.007 0.000 0.728 30 K HN 0.528 nan 8.250 nan 0.000 0.447 31 E N 0.405 120.617 120.200 0.019 0.000 2.169 31 E HA -0.255 4.119 4.350 0.040 0.000 0.202 31 E C 2.081 178.738 176.600 0.095 0.000 1.016 31 E CA 1.468 57.886 56.400 0.031 0.000 0.817 31 E CB -0.142 29.560 29.700 0.004 0.000 0.736 31 E HN 0.361 nan 8.360 nan 0.000 0.462 32 L N -0.001 121.281 121.223 0.098 0.000 2.068 32 L HA -0.060 4.304 4.340 0.040 0.000 0.204 32 L C 2.429 179.385 176.870 0.144 0.000 1.076 32 L CA 1.238 56.182 54.840 0.174 0.000 0.753 32 L CB -0.632 41.466 42.059 0.065 0.000 0.910 32 L HN 0.224 nan 8.230 nan 0.000 0.439 33 G N -0.779 108.065 108.800 0.073 0.000 2.491 33 G HA2 -0.318 3.666 3.960 0.040 0.000 0.218 33 G HA3 -0.318 3.666 3.960 0.040 0.000 0.218 33 G C 1.437 176.359 174.900 0.038 0.000 1.180 33 G CA 1.450 46.579 45.100 0.048 0.000 0.774 33 G HN 0.340 nan 8.290 nan 0.000 0.562 34 T N 0.665 115.235 114.554 0.027 0.000 2.720 34 T HA -0.128 4.246 4.350 0.040 0.000 0.268 34 T C 2.528 177.216 174.700 -0.020 0.000 1.037 34 T CA 1.388 63.488 62.100 0.001 0.000 1.144 34 T CB -0.277 68.586 68.868 -0.009 0.000 0.864 34 T HN 0.083 nan 8.240 nan 0.000 0.444 35 V N 0.858 120.758 119.914 -0.023 0.000 2.453 35 V HA -0.098 4.046 4.120 0.040 0.000 0.247 35 V C 2.416 178.482 176.094 -0.047 0.000 1.048 35 V CA 1.452 63.680 62.300 -0.121 0.000 1.049 35 V CB -0.554 31.058 31.823 -0.352 0.000 0.672 35 V HN 0.389 nan 8.190 nan 0.000 0.457 36 M N -0.540 119.089 119.600 0.049 0.000 2.149 36 M HA -0.157 4.347 4.480 0.040 0.000 0.261 36 M C 2.306 178.620 176.300 0.024 0.000 1.064 36 M CA 1.824 57.161 55.300 0.062 0.000 1.102 36 M CB -0.252 32.400 32.600 0.086 0.000 1.369 36 M HN 0.143 nan 8.290 nan 0.000 0.408 37 R N -1.492 119.015 120.500 0.011 0.000 2.115 37 R HA 0.004 4.368 4.340 0.040 0.000 0.226 37 R C 2.062 178.356 176.300 -0.010 0.000 1.100 37 R CA 1.399 57.500 56.100 0.002 0.000 0.980 37 R CB -0.271 30.029 30.300 -0.000 0.000 0.875 37 R HN 0.314 nan 8.270 nan 0.000 0.445 38 S N 1.140 116.825 115.700 -0.025 0.000 2.453 38 S HA 0.027 4.521 4.470 0.040 0.000 0.231 38 S C 1.687 176.269 174.600 -0.030 0.000 1.005 38 S CA 0.696 58.876 58.200 -0.034 0.000 0.949 38 S CB 0.030 63.196 63.200 -0.056 0.000 0.774 38 S HN 0.238 nan 8.310 nan 0.000 0.510 39 L N 0.607 121.816 121.223 -0.023 0.000 2.599 39 L HA 0.201 4.565 4.340 0.040 0.000 0.230 39 L C 1.578 178.447 176.870 -0.001 0.000 1.141 39 L CA 0.423 55.257 54.840 -0.011 0.000 0.877 39 L CB -0.500 41.561 42.059 0.003 0.000 1.009 39 L HN 0.474 nan 8.230 nan 0.000 0.447 40 G N -0.492 108.307 108.800 -0.002 0.000 2.131 40 G HA2 -0.163 3.821 3.960 0.040 0.000 0.201 40 G HA3 -0.163 3.821 3.960 0.040 0.000 0.201 40 G C -0.001 174.901 174.900 0.004 0.000 1.000 40 G CA -0.440 44.659 45.100 -0.001 0.000 0.680 40 G HN 0.301 nan 8.290 nan 0.000 0.514 41 Q N -0.042 119.763 119.800 0.008 0.000 2.297 41 Q HA 0.538 4.902 4.340 0.040 0.000 0.269 41 Q C -0.364 175.643 176.000 0.011 0.000 1.051 41 Q CA -0.868 54.942 55.803 0.012 0.000 0.869 41 Q CB 1.631 30.382 28.738 0.022 0.000 1.346 41 Q HN 0.391 nan 8.270 nan 0.000 0.457 42 N N 1.236 119.942 118.700 0.010 0.000 2.640 42 N HA 0.261 5.025 4.740 0.040 0.000 0.262 42 N C -2.574 172.943 175.510 0.011 0.000 1.174 42 N CA -1.128 51.927 53.050 0.009 0.000 0.791 42 N CB 1.297 39.787 38.487 0.005 0.000 1.279 42 N HN 0.273 nan 8.380 nan 0.000 0.535 43 P HA 0.156 nan 4.420 nan 0.000 0.292 43 P C 0.148 177.455 177.300 0.011 0.000 1.287 43 P CA -0.071 63.037 63.100 0.014 0.000 0.800 43 P CB 1.594 33.306 31.700 0.021 0.000 0.945 44 T N 0.994 115.553 114.554 0.008 0.000 2.791 44 T HA -0.066 4.308 4.350 0.040 0.000 0.323 44 T C 1.463 176.167 174.700 0.007 0.000 1.082 44 T CA 0.227 62.330 62.100 0.006 0.000 1.084 44 T CB 0.392 69.263 68.868 0.005 0.000 0.992 44 T HN 0.531 nan 8.240 nan 0.000 0.547 45 E N 1.456 121.659 120.200 0.005 0.000 2.110 45 E HA -0.042 4.332 4.350 0.040 0.000 0.193 45 E C 2.099 178.701 176.600 0.004 0.000 0.988 45 E CA 1.781 58.184 56.400 0.005 0.000 0.804 45 E CB -0.622 29.081 29.700 0.004 0.000 0.745 45 E HN 0.642 nan 8.360 nan 0.000 0.458 46 A N 0.856 123.677 122.820 0.002 0.000 1.858 46 A HA -0.251 4.094 4.320 0.040 0.000 0.216 46 A C 2.234 179.817 177.584 -0.000 0.000 1.190 46 A CA 1.821 53.859 52.037 0.001 0.000 0.617 46 A CB -0.882 18.119 19.000 0.000 0.000 0.827 46 A HN 0.464 nan 8.150 nan 0.000 0.443 47 E N -0.338 119.862 120.200 0.001 0.000 2.114 47 E HA -0.238 4.136 4.350 0.040 0.000 0.199 47 E C 1.903 178.503 176.600 0.000 0.000 1.008 47 E CA 1.580 57.980 56.400 0.001 0.000 0.810 47 E CB -0.228 29.475 29.700 0.004 0.000 0.739 47 E HN 0.655 nan 8.360 nan 0.000 0.456 48 L N 0.291 121.516 121.223 0.003 0.000 2.072 48 L HA -0.174 4.190 4.340 0.040 0.000 0.205 48 L C 2.726 179.594 176.870 -0.004 0.000 1.079 48 L CA 0.660 55.502 54.840 0.003 0.000 0.752 48 L CB -0.352 41.713 42.059 0.010 0.000 0.906 48 L HN 0.154 nan 8.230 nan 0.000 0.436 49 Q N -0.264 119.534 119.800 -0.003 0.000 2.124 49 Q HA -0.271 4.093 4.340 0.040 0.000 0.202 49 Q C 1.646 177.641 176.000 -0.009 0.000 0.977 49 Q CA 1.970 57.770 55.803 -0.005 0.000 0.850 49 Q CB -0.372 28.364 28.738 -0.003 0.000 0.901 49 Q HN 0.536 nan 8.270 nan 0.000 0.429 50 D N -0.215 120.179 120.400 -0.010 0.000 2.149 50 D HA -0.049 4.615 4.640 0.040 0.000 0.201 50 D C 1.881 178.168 176.300 -0.020 0.000 0.972 50 D CA 0.733 54.725 54.000 -0.013 0.000 0.835 50 D CB 0.142 40.935 40.800 -0.011 0.000 0.966 50 D HN 0.122 nan 8.370 nan 0.000 0.476 51 M N -0.257 119.329 119.600 -0.024 0.000 2.229 51 M HA -0.031 4.473 4.480 0.040 0.000 0.264 51 M C 1.995 178.271 176.300 -0.041 0.000 1.063 51 M CA 0.866 56.144 55.300 -0.038 0.000 1.114 51 M CB -0.032 32.542 32.600 -0.043 0.000 1.387 51 M HN 0.133 nan 8.290 nan 0.000 0.420 52 I N 0.479 121.032 120.570 -0.029 0.000 2.252 52 I HA -0.261 3.934 4.170 0.040 0.000 0.245 52 I C 1.754 177.860 176.117 -0.018 0.000 1.102 52 I CA 1.053 62.338 61.300 -0.024 0.000 1.385 52 I CB -0.708 37.283 38.000 -0.015 0.000 1.064 52 I HN 0.342 nan 8.210 nan 0.000 0.414 53 N N 0.955 119.645 118.700 -0.016 0.000 2.309 53 N HA -0.158 4.606 4.740 0.040 0.000 0.182 53 N C 1.635 177.134 175.510 -0.017 0.000 1.018 53 N CA 1.006 54.048 53.050 -0.013 0.000 0.876 53 N CB -0.218 38.263 38.487 -0.010 0.000 0.972 53 N HN 0.445 nan 8.380 nan 0.000 0.434 54 E N -0.085 120.100 120.200 -0.024 0.000 2.150 54 E HA -0.075 4.299 4.350 0.040 0.000 0.193 54 E C 1.435 178.015 176.600 -0.033 0.000 0.985 54 E CA 0.910 57.293 56.400 -0.029 0.000 0.814 54 E CB 0.276 29.954 29.700 -0.037 0.000 0.752 54 E HN 0.319 nan 8.360 nan 0.000 0.466 55 V N -2.062 117.831 119.914 -0.034 0.000 3.578 55 V HA 0.140 4.284 4.120 0.040 0.000 0.290 55 V C 0.444 176.530 176.094 -0.014 0.000 1.376 55 V CA -0.080 62.200 62.300 -0.033 0.000 1.083 55 V CB 0.469 32.261 31.823 -0.052 0.000 0.911 55 V HN -0.090 nan 8.190 nan 0.000 0.433 56 D N 1.779 122.174 120.400 -0.008 0.000 2.688 56 D HA 0.482 5.146 4.640 0.040 0.000 0.228 56 D C 1.390 177.692 176.300 0.003 0.000 1.116 56 D CA 0.640 54.642 54.000 0.003 0.000 1.023 56 D CB 0.897 41.699 40.800 0.003 0.000 1.100 56 D HN 0.433 nan 8.370 nan 0.000 0.487 57 A N 2.134 124.956 122.820 0.003 0.000 2.014 57 A HA -0.130 4.214 4.320 0.040 0.000 0.218 57 A C 1.691 179.278 177.584 0.005 0.000 1.163 57 A CA 1.099 53.137 52.037 0.001 0.000 0.652 57 A CB -0.016 18.984 19.000 -0.001 0.000 0.808 57 A HN 0.473 nan 8.150 nan 0.000 0.449 58 D N -2.256 118.150 120.400 0.011 0.000 2.350 58 D HA 0.236 4.900 4.640 0.040 0.000 0.213 58 D C 1.180 177.486 176.300 0.011 0.000 1.031 58 D CA 0.947 54.954 54.000 0.012 0.000 0.861 58 D CB -0.492 40.317 40.800 0.016 0.000 0.926 58 D HN 0.748 nan 8.370 nan 0.000 0.520 59 G N 1.711 110.517 108.800 0.010 0.000 2.141 59 G HA2 -0.347 3.637 3.960 0.040 0.000 0.242 59 G HA3 -0.347 3.637 3.960 0.040 0.000 0.242 59 G C 0.795 175.701 174.900 0.010 0.000 0.982 59 G CA 0.454 45.558 45.100 0.008 0.000 0.662 59 G HN 0.553 nan 8.290 nan 0.000 0.527 60 N N 0.499 119.208 118.700 0.015 0.000 2.412 60 N HA 0.352 5.116 4.740 0.040 0.000 0.184 60 N C 1.741 177.261 175.510 0.016 0.000 1.101 60 N CA 1.254 54.314 53.050 0.017 0.000 0.881 60 N CB -0.207 38.293 38.487 0.022 0.000 0.969 60 N HN 1.671 nan 8.380 nan 0.000 0.459 61 G N -0.850 107.958 108.800 0.015 0.000 2.176 61 G HA2 -0.242 3.742 3.960 0.040 0.000 0.232 61 G HA3 -0.242 3.742 3.960 0.040 0.000 0.232 61 G C 0.085 174.993 174.900 0.014 0.000 0.986 61 G CA 0.601 45.708 45.100 0.012 0.000 0.643 61 G HN 0.911 nan 8.290 nan 0.000 0.522 62 T N -1.707 112.860 114.554 0.022 0.000 2.865 62 T HA 0.760 5.134 4.350 0.040 0.000 0.294 62 T C -0.328 174.398 174.700 0.043 0.000 1.119 62 T CA -0.885 61.232 62.100 0.028 0.000 1.007 62 T CB 2.398 71.288 68.868 0.036 0.000 1.225 62 T HN 0.582 nan 8.240 nan 0.000 0.515 63 I N 2.755 123.357 120.570 0.053 0.000 2.321 63 I HA 0.365 4.559 4.170 0.040 0.000 0.291 63 I C -0.078 176.169 176.117 0.217 0.000 0.998 63 I CA -0.753 60.608 61.300 0.101 0.000 1.227 63 I CB 1.190 39.231 38.000 0.068 0.000 1.368 63 I HN 0.828 nan 8.210 nan 0.000 0.466 64 D N 4.816 125.353 120.400 0.228 0.000 2.539 64 D HA 0.120 4.784 4.640 0.040 0.000 0.276 64 D C 0.763 177.217 176.300 0.256 0.000 1.206 64 D CA -0.346 53.815 54.000 0.268 0.000 1.081 64 D CB 0.561 41.442 40.800 0.136 0.000 1.142 64 D HN 0.364 nan 8.370 nan 0.000 0.595 65 F N 0.108 119.975 119.950 -0.138 0.000 2.128 65 F HA 0.066 4.613 4.527 0.034 0.000 0.295 65 F C -0.901 174.895 175.800 -0.007 0.000 1.100 65 F CA 1.062 58.873 58.000 -0.315 0.000 1.260 65 F CB -0.824 37.873 39.000 -0.505 0.000 1.009 65 F HN 0.266 nan 8.300 nan 0.000 0.476 66 P HA -0.142 nan 4.420 nan 0.000 0.219 66 P C 0.991 178.304 177.300 0.022 0.000 1.150 66 P CA 1.606 64.754 63.100 0.080 0.000 0.814 66 P CB -0.142 31.600 31.700 0.070 0.000 0.787 67 E N -0.926 119.309 120.200 0.057 0.000 2.077 67 E HA -0.167 4.207 4.350 0.040 0.000 0.193 67 E C 1.866 178.477 176.600 0.019 0.000 0.989 67 E CA 0.817 57.237 56.400 0.035 0.000 0.800 67 E CB -0.641 29.094 29.700 0.060 0.000 0.746 67 E HN 0.215 nan 8.360 nan 0.000 0.452 68 F N 1.223 121.119 119.950 -0.091 0.000 2.146 68 F HA -0.175 4.378 4.527 0.043 0.000 0.298 68 F C 1.837 177.501 175.800 -0.226 0.000 1.096 68 F CA 0.839 58.754 58.000 -0.142 0.000 1.275 68 F CB 0.005 38.995 39.000 -0.016 0.000 1.008 68 F HN -0.048 nan 8.300 nan 0.000 0.480 69 L N 0.455 121.503 121.223 -0.292 0.000 2.046 69 L HA -0.174 4.190 4.340 0.040 0.000 0.208 69 L C 2.498 179.126 176.870 -0.402 0.000 1.077 69 L CA 2.109 56.667 54.840 -0.471 0.000 0.747 69 L CB -1.771 40.064 42.059 -0.373 0.000 0.896 69 L HN 0.183 nan 8.230 nan 0.000 0.432 70 T N -1.050 113.349 114.554 -0.259 0.000 2.777 70 T HA -0.233 4.142 4.350 0.040 0.000 0.266 70 T C 1.939 176.504 174.700 -0.225 0.000 1.040 70 T CA 1.343 63.326 62.100 -0.195 0.000 1.141 70 T CB -0.165 68.634 68.868 -0.116 0.000 0.868 70 T HN 0.242 nan 8.240 nan 0.000 0.444 71 M N 0.495 119.934 119.600 -0.268 0.000 2.082 71 M HA -0.155 4.349 4.480 0.040 0.000 0.258 71 M C 2.011 178.090 176.300 -0.367 0.000 1.069 71 M CA 1.675 56.795 55.300 -0.300 0.000 1.102 71 M CB -0.230 32.178 32.600 -0.320 0.000 1.336 71 M HN 0.169 nan 8.290 nan 0.000 0.404 72 M N 0.001 119.273 119.600 -0.547 0.000 2.086 72 M HA -0.137 4.367 4.480 0.040 0.000 0.261 72 M C 2.456 178.604 176.300 -0.254 0.000 1.067 72 M CA 1.935 56.973 55.300 -0.437 0.000 1.116 72 M CB -1.876 30.422 32.600 -0.504 0.000 1.348 72 M HN 0.445 nan 8.290 nan 0.000 0.407 73 A N 0.028 122.706 122.820 -0.238 0.000 1.865 73 A HA -0.215 4.129 4.320 0.040 0.000 0.217 73 A C 2.367 179.888 177.584 -0.104 0.000 1.191 73 A CA 2.129 54.078 52.037 -0.145 0.000 0.623 73 A CB -0.716 18.199 19.000 -0.140 0.000 0.826 73 A HN 0.377 nan 8.150 nan 0.000 0.444 74 R N -0.640 119.792 120.500 -0.113 0.000 2.096 74 R HA -0.133 4.232 4.340 0.040 0.000 0.240 74 R C 2.309 178.565 176.300 -0.073 0.000 1.139 74 R CA 1.910 57.959 56.100 -0.085 0.000 0.952 74 R CB -0.153 30.093 30.300 -0.091 0.000 0.854 74 R HN 0.314 nan 8.270 nan 0.000 0.436 75 K N -0.094 120.250 120.400 -0.094 0.000 2.007 75 K HA -0.066 4.278 4.320 0.040 0.000 0.206 75 K C 2.043 178.616 176.600 -0.044 0.000 1.047 75 K CA 1.490 57.735 56.287 -0.070 0.000 0.937 75 K CB -0.314 32.132 32.500 -0.089 0.000 0.718 75 K HN 0.149 nan 8.250 nan 0.000 0.438 76 M N 1.250 120.819 119.600 -0.051 0.000 2.110 76 M HA -0.300 4.204 4.480 0.040 0.000 0.257 76 M C 2.189 178.481 176.300 -0.012 0.000 1.071 76 M CA 2.156 57.443 55.300 -0.021 0.000 1.096 76 M CB -0.253 32.337 32.600 -0.017 0.000 1.300 76 M HN 0.040 nan 8.290 nan 0.000 0.411 77 K N -0.257 120.130 120.400 -0.022 0.000 2.032 77 K HA -0.225 4.119 4.320 0.040 0.000 0.209 77 K C 1.336 177.933 176.600 -0.005 0.000 1.048 77 K CA 2.209 58.489 56.287 -0.012 0.000 0.927 77 K CB -0.194 32.294 32.500 -0.021 0.000 0.712 77 K HN 0.390 nan 8.250 nan 0.000 0.441 78 D N -0.299 120.095 120.400 -0.010 0.000 2.162 78 D HA -0.076 4.588 4.640 0.040 0.000 0.203 78 D C 1.844 178.151 176.300 0.011 0.000 0.967 78 D CA 1.358 55.356 54.000 -0.002 0.000 0.840 78 D CB -0.484 40.310 40.800 -0.009 0.000 0.972 78 D HN 0.278 nan 8.370 nan 0.000 0.482 79 T N 1.323 115.883 114.554 0.009 0.000 2.759 79 T HA -0.139 4.235 4.350 0.040 0.000 0.269 79 T C 1.290 176.008 174.700 0.030 0.000 1.042 79 T CA 1.291 63.403 62.100 0.021 0.000 1.140 79 T CB -0.075 68.804 68.868 0.018 0.000 0.864 79 T HN 0.083 nan 8.240 nan 0.000 0.455 80 D N 0.553 120.968 120.400 0.025 0.000 2.107 80 D HA -0.028 4.636 4.640 0.040 0.000 0.204 80 D C 2.429 178.754 176.300 0.042 0.000 0.978 80 D CA 1.370 55.388 54.000 0.032 0.000 0.852 80 D CB -0.814 40.000 40.800 0.024 0.000 1.008 80 D HN 0.332 nan 8.370 nan 0.000 0.458 81 S N 0.984 116.705 115.700 0.035 0.000 2.378 81 S HA -0.303 4.191 4.470 0.040 0.000 0.229 81 S C 1.854 176.493 174.600 0.065 0.000 1.052 81 S CA 2.374 60.600 58.200 0.042 0.000 1.084 81 S CB -0.439 62.775 63.200 0.023 0.000 0.950 81 S HN 0.467 nan 8.310 nan 0.000 0.440 82 E N 0.535 120.773 120.200 0.063 0.000 2.107 82 E HA -0.184 4.191 4.350 0.040 0.000 0.191 82 E C 2.125 178.800 176.600 0.124 0.000 0.982 82 E CA 1.292 57.751 56.400 0.099 0.000 0.809 82 E CB -0.658 29.097 29.700 0.092 0.000 0.756 82 E HN 0.835 nan 8.360 nan 0.000 0.459 83 E N 1.373 121.625 120.200 0.087 0.000 2.171 83 E HA -0.253 4.121 4.350 0.040 0.000 0.197 83 E C 1.991 178.661 176.600 0.116 0.000 0.997 83 E CA 1.907 58.357 56.400 0.084 0.000 0.810 83 E CB 0.010 29.744 29.700 0.057 0.000 0.738 83 E HN 0.637 nan 8.360 nan 0.000 0.467 84 E N -0.173 120.101 120.200 0.124 0.000 2.190 84 E HA -0.077 4.297 4.350 0.040 0.000 0.191 84 E C 2.182 178.912 176.600 0.218 0.000 0.978 84 E CA 0.427 56.912 56.400 0.141 0.000 0.839 84 E CB -0.276 29.489 29.700 0.108 0.000 0.787 84 E HN 0.302 nan 8.360 nan 0.000 0.473 85 I N 1.816 122.529 120.570 0.239 0.000 2.127 85 I HA -0.279 3.915 4.170 0.040 0.000 0.241 85 I C 2.981 179.412 176.117 0.524 0.000 1.075 85 I CA 1.692 63.215 61.300 0.373 0.000 1.334 85 I CB -0.278 37.888 38.000 0.276 0.000 1.040 85 I HN 0.076 nan 8.210 nan 0.000 0.405 86 R N 0.815 121.549 120.500 0.389 0.000 2.120 86 R HA -0.245 4.119 4.340 0.040 0.000 0.234 86 R C 2.126 178.564 176.300 0.229 0.000 1.123 86 R CA 1.755 58.030 56.100 0.291 0.000 0.975 86 R CB -0.119 30.226 30.300 0.075 0.000 0.866 86 R HN 0.251 nan 8.270 nan 0.000 0.446 87 E N 0.179 120.496 120.200 0.194 0.000 2.072 87 E HA -0.084 4.290 4.350 0.040 0.000 0.191 87 E C 1.723 178.417 176.600 0.157 0.000 0.985 87 E CA 1.535 58.018 56.400 0.139 0.000 0.801 87 E CB -0.116 29.650 29.700 0.110 0.000 0.750 87 E HN 0.473 nan 8.360 nan 0.000 0.452 88 A N -0.324 122.655 122.820 0.265 0.000 1.969 88 A HA -0.114 4.230 4.320 0.040 0.000 0.218 88 A C 2.084 179.811 177.584 0.239 0.000 1.169 88 A CA 1.065 53.280 52.037 0.296 0.000 0.635 88 A CB -0.821 18.524 19.000 0.575 0.000 0.810 88 A HN 0.431 nan 8.150 nan 0.000 0.445 89 F N 0.655 120.638 119.950 0.056 0.000 2.069 89 F HA -0.199 4.351 4.527 0.039 0.000 0.298 89 F C 2.483 178.192 175.800 -0.151 0.000 1.113 89 F CA 2.185 59.984 58.000 -0.335 0.000 1.214 89 F CB -0.160 38.730 39.000 -0.184 0.000 0.978 89 F HN 0.182 nan 8.300 nan 0.000 0.474 90 R N 0.452 121.008 120.500 0.093 0.000 2.091 90 R HA -0.163 4.201 4.340 0.040 0.000 0.238 90 R C 2.084 178.328 176.300 -0.094 0.000 1.136 90 R CA 2.009 58.114 56.100 0.009 0.000 0.959 90 R CB -0.901 29.428 30.300 0.049 0.000 0.856 90 R HN 0.323 nan 8.270 nan 0.000 0.437 91 V N 0.919 120.759 119.914 -0.123 0.000 2.287 91 V HA -0.264 3.880 4.120 0.040 0.000 0.248 91 V C 2.217 178.125 176.094 -0.310 0.000 1.053 91 V CA 2.062 64.223 62.300 -0.231 0.000 1.027 91 V CB -0.648 30.992 31.823 -0.304 0.000 0.646 91 V HN 0.193 nan 8.190 nan 0.000 0.447 92 F N 0.083 119.900 119.950 -0.222 0.000 2.163 92 F HA -0.021 4.529 4.527 0.039 0.000 0.297 92 F C 1.519 177.132 175.800 -0.311 0.000 1.094 92 F CA 1.241 59.086 58.000 -0.258 0.000 1.290 92 F CB -0.319 38.472 39.000 -0.347 0.000 1.017 92 F HN 0.150 nan 8.300 nan 0.000 0.483 93 D N 0.692 120.921 120.400 -0.285 0.000 2.608 93 D HA 0.019 4.683 4.640 0.040 0.000 0.224 93 D C 1.167 177.384 176.300 -0.139 0.000 1.123 93 D CA 0.239 54.069 54.000 -0.283 0.000 1.030 93 D CB -0.103 40.435 40.800 -0.437 0.000 1.093 93 D HN 0.081 nan 8.370 nan 0.000 0.497 94 K N 0.663 120.999 120.400 -0.107 0.000 2.155 94 K HA -0.087 4.257 4.320 0.040 0.000 0.203 94 K C 1.112 177.673 176.600 -0.065 0.000 1.052 94 K CA 0.863 57.096 56.287 -0.090 0.000 0.948 94 K CB 0.201 32.634 32.500 -0.113 0.000 0.728 94 K HN 0.415 nan 8.250 nan 0.000 0.448 95 D N -0.008 120.359 120.400 -0.055 0.000 2.378 95 D HA -0.049 4.615 4.640 0.040 0.000 0.227 95 D C 1.056 177.351 176.300 -0.009 0.000 1.012 95 D CA 0.848 54.830 54.000 -0.029 0.000 0.905 95 D CB -0.298 40.490 40.800 -0.020 0.000 0.895 95 D HN 0.242 nan 8.370 nan 0.000 0.532 96 G N 1.480 110.274 108.800 -0.010 0.000 2.187 96 G HA2 -0.423 3.561 3.960 0.040 0.000 0.261 96 G HA3 -0.423 3.561 3.960 0.040 0.000 0.261 96 G C 0.613 175.536 174.900 0.039 0.000 1.000 96 G CA 0.636 45.743 45.100 0.012 0.000 0.718 96 G HN 0.717 nan 8.290 nan 0.000 0.519 97 N N -0.741 117.998 118.700 0.063 0.000 2.383 97 N HA 0.365 5.129 4.740 0.040 0.000 0.192 97 N C 1.692 177.283 175.510 0.135 0.000 1.141 97 N CA 0.521 53.639 53.050 0.113 0.000 0.851 97 N CB 0.076 38.649 38.487 0.143 0.000 0.976 97 N HN 1.289 nan 8.380 nan 0.000 0.465 98 G N -0.753 108.096 108.800 0.082 0.000 2.176 98 G HA2 -0.285 3.699 3.960 0.040 0.000 0.253 98 G HA3 -0.285 3.699 3.960 0.040 0.000 0.253 98 G C -0.601 174.207 174.900 -0.153 0.000 0.979 98 G CA 0.352 45.433 45.100 -0.032 0.000 0.641 98 G HN 0.430 nan 8.290 nan 0.000 0.530 99 Y N -0.600 119.821 120.300 0.200 0.000 2.442 99 Y HA 0.656 5.230 4.550 0.041 0.000 0.344 99 Y C 0.477 176.352 175.900 -0.041 0.000 0.976 99 Y CA -1.237 56.954 58.100 0.153 0.000 1.040 99 Y CB 1.485 39.996 38.460 0.085 0.000 1.228 99 Y HN 0.071 nan 8.280 nan 0.000 0.451 100 I N 3.540 124.129 120.570 0.032 0.000 2.301 100 I HA 0.219 4.413 4.170 0.040 0.000 0.292 100 I C 0.181 176.302 176.117 0.006 0.000 1.046 100 I CA -0.286 60.946 61.300 -0.112 0.000 1.282 100 I CB 0.598 38.444 38.000 -0.257 0.000 1.409 100 I HN 0.677 nan 8.210 nan 0.000 0.484 101 S N 4.890 120.593 115.700 0.006 0.000 2.669 101 S HA 0.472 4.966 4.470 0.040 0.000 0.270 101 S C 1.157 175.759 174.600 0.003 0.000 1.225 101 S CA -0.226 57.981 58.200 0.012 0.000 0.991 101 S CB 1.865 65.070 63.200 0.008 0.000 0.987 101 S HN 0.664 nan 8.310 nan 0.000 0.552 102 A N 1.208 124.032 122.820 0.007 0.000 1.930 102 A HA 0.209 4.553 4.320 0.040 0.000 0.217 102 A C 2.310 179.910 177.584 0.028 0.000 1.175 102 A CA 1.577 53.620 52.037 0.011 0.000 0.627 102 A CB -1.577 17.429 19.000 0.010 0.000 0.815 102 A HN 1.298 nan 8.150 nan 0.000 0.443 103 A N -0.197 122.641 122.820 0.029 0.000 1.929 103 A HA -0.106 4.238 4.320 0.040 0.000 0.216 103 A C 1.888 179.517 177.584 0.075 0.000 1.176 103 A CA 1.489 53.556 52.037 0.049 0.000 0.628 103 A CB -0.422 18.599 19.000 0.035 0.000 0.816 103 A HN 0.618 nan 8.150 nan 0.000 0.444 104 E N -0.720 119.506 120.200 0.043 0.000 2.106 104 E HA -0.153 4.221 4.350 0.040 0.000 0.192 104 E C 1.899 178.590 176.600 0.152 0.000 0.984 104 E CA 1.045 57.483 56.400 0.062 0.000 0.806 104 E CB -0.193 29.511 29.700 0.006 0.000 0.750 104 E HN 0.480 nan 8.360 nan 0.000 0.458 105 L N 1.396 122.670 121.223 0.084 0.000 2.027 105 L HA -0.125 4.239 4.340 0.040 0.000 0.206 105 L C 2.296 179.249 176.870 0.137 0.000 1.074 105 L CA 1.734 56.614 54.840 0.067 0.000 0.745 105 L CB -0.490 41.533 42.059 -0.059 0.000 0.898 105 L HN -0.085 nan 8.230 nan 0.000 0.433 106 R N -1.479 119.081 120.500 0.101 0.000 2.097 106 R HA -0.285 4.079 4.340 0.040 0.000 0.236 106 R C 2.444 178.822 176.300 0.130 0.000 1.135 106 R CA 2.038 58.197 56.100 0.098 0.000 0.934 106 R CB -0.588 29.755 30.300 0.072 0.000 0.846 106 R HN 0.565 nan 8.270 nan 0.000 0.431 107 H N -0.596 118.509 119.070 0.059 0.000 2.321 107 H HA -0.155 4.425 4.556 0.040 0.000 0.295 107 H C 1.891 177.254 175.328 0.057 0.000 1.102 107 H CA 2.404 58.479 56.048 0.046 0.000 1.266 107 H CB -0.027 29.755 29.762 0.033 0.000 1.363 107 H HN 0.059 nan 8.280 nan 0.000 0.492 108 V N -0.011 120.064 119.914 0.268 0.000 2.283 108 V HA -0.275 3.870 4.120 0.040 0.000 0.243 108 V C 2.435 178.633 176.094 0.173 0.000 1.039 108 V CA 1.725 64.142 62.300 0.196 0.000 1.016 108 V CB -0.438 31.501 31.823 0.193 0.000 0.650 108 V HN 0.472 nan 8.190 nan 0.000 0.449 109 M N -0.149 119.597 119.600 0.244 0.000 2.146 109 M HA -0.242 4.262 4.480 0.040 0.000 0.256 109 M C 2.139 178.478 176.300 0.065 0.000 1.075 109 M CA 2.282 57.673 55.300 0.152 0.000 1.082 109 M CB -1.892 30.782 32.600 0.123 0.000 1.355 109 M HN 0.422 nan 8.290 nan 0.000 0.402 110 T N 0.668 115.239 114.554 0.029 0.000 2.732 110 T HA -0.052 4.323 4.350 0.040 0.000 0.261 110 T C 1.683 176.357 174.700 -0.044 0.000 1.040 110 T CA 1.270 63.355 62.100 -0.024 0.000 1.145 110 T CB -0.307 68.516 68.868 -0.075 0.000 0.866 110 T HN 0.461 nan 8.240 nan 0.000 0.427 111 N N 1.380 120.039 118.700 -0.068 0.000 2.289 111 N HA -0.010 4.754 4.740 0.040 0.000 0.184 111 N C 1.184 176.670 175.510 -0.039 0.000 1.016 111 N CA 0.284 53.291 53.050 -0.072 0.000 0.872 111 N CB -0.207 38.230 38.487 -0.084 0.000 0.973 111 N HN 0.407 nan 8.380 nan 0.000 0.433 116 L N 2.219 123.449 121.223 0.012 0.000 2.365 116 L HA 0.460 4.824 4.340 0.040 0.000 0.273 116 L C 0.560 177.437 176.870 0.011 0.000 1.000 116 L CA -0.939 53.910 54.840 0.014 0.000 0.819 116 L CB 2.003 44.074 42.059 0.020 0.000 1.284 116 L HN 0.573 nan 8.230 nan 0.000 0.418 117 T N -0.501 114.058 114.554 0.009 0.000 2.788 117 T HA 0.026 4.400 4.350 0.040 0.000 0.287 117 T C 0.785 175.491 174.700 0.011 0.000 1.007 117 T CA -0.263 61.843 62.100 0.008 0.000 1.005 117 T CB 0.694 69.565 68.868 0.006 0.000 1.012 117 T HN 0.611 nan 8.240 nan 0.000 0.530 118 D N 0.875 121.281 120.400 0.010 0.000 2.144 118 D HA -0.060 4.605 4.640 0.040 0.000 0.200 118 D C 1.897 178.202 176.300 0.008 0.000 0.978 118 D CA 1.121 55.127 54.000 0.011 0.000 0.833 118 D CB -0.078 40.728 40.800 0.011 0.000 0.961 118 D HN 0.738 nan 8.370 nan 0.000 0.470 119 E N 0.717 120.921 120.200 0.006 0.000 2.077 119 E HA -0.195 4.179 4.350 0.040 0.000 0.193 119 E C 1.702 178.304 176.600 0.005 0.000 0.989 119 E CA 0.970 57.372 56.400 0.005 0.000 0.800 119 E CB 0.144 29.846 29.700 0.004 0.000 0.746 119 E HN 0.253 nan 8.360 nan 0.000 0.452 120 E N -0.130 120.074 120.200 0.005 0.000 2.085 120 E HA -0.202 4.172 4.350 0.040 0.000 0.194 120 E C 2.236 178.840 176.600 0.005 0.000 0.994 120 E CA 1.828 58.231 56.400 0.005 0.000 0.801 120 E CB -0.031 29.673 29.700 0.007 0.000 0.743 120 E HN 0.363 nan 8.360 nan 0.000 0.453 121 V N -0.735 119.183 119.914 0.008 0.000 2.488 121 V HA -0.159 3.986 4.120 0.040 0.000 0.246 121 V C 1.509 177.604 176.094 0.002 0.000 1.046 121 V CA 1.618 63.922 62.300 0.006 0.000 1.053 121 V CB -0.395 31.436 31.823 0.013 0.000 0.679 121 V HN -0.000 nan 8.190 nan 0.000 0.458 122 D N 0.809 121.211 120.400 0.004 0.000 2.158 122 D HA -0.217 4.447 4.640 0.040 0.000 0.197 122 D C 2.110 178.412 176.300 0.002 0.000 0.995 122 D CA 2.115 56.117 54.000 0.003 0.000 0.846 122 D CB -0.119 40.683 40.800 0.003 0.000 0.941 122 D HN 0.695 nan 8.370 nan 0.000 0.456 123 E N 0.373 120.574 120.200 0.001 0.000 2.072 123 E HA -0.117 4.258 4.350 0.040 0.000 0.191 123 E C 2.112 178.711 176.600 -0.002 0.000 0.985 123 E CA 0.720 57.120 56.400 0.000 0.000 0.801 123 E CB -0.321 29.379 29.700 0.000 0.000 0.750 123 E HN 0.173 nan 8.360 nan 0.000 0.452 124 M N -0.261 119.337 119.600 -0.005 0.000 2.149 124 M HA -0.160 4.344 4.480 0.040 0.000 0.261 124 M C 1.538 177.833 176.300 -0.008 0.000 1.064 124 M CA 1.266 56.560 55.300 -0.011 0.000 1.102 124 M CB -0.046 32.544 32.600 -0.017 0.000 1.369 124 M HN 0.220 nan 8.290 nan 0.000 0.408 125 I N -0.676 119.893 120.570 -0.002 0.000 2.163 125 I HA -0.267 3.927 4.170 0.040 0.000 0.240 125 I C 2.427 178.552 176.117 0.014 0.000 1.081 125 I CA 1.430 62.736 61.300 0.009 0.000 1.353 125 I CB -1.344 36.662 38.000 0.011 0.000 1.054 125 I HN 0.398 nan 8.210 nan 0.000 0.407 126 R N 1.255 121.760 120.500 0.008 0.000 2.105 126 R HA -0.210 4.155 4.340 0.040 0.000 0.239 126 R C 2.044 178.348 176.300 0.007 0.000 1.135 126 R CA 1.675 57.780 56.100 0.009 0.000 0.967 126 R CB -0.069 30.234 30.300 0.005 0.000 0.861 126 R HN 0.430 nan 8.270 nan 0.000 0.442 127 E N -0.737 119.464 120.200 0.002 0.000 2.209 127 E HA -0.170 4.204 4.350 0.040 0.000 0.196 127 E C 1.407 178.006 176.600 -0.001 0.000 0.993 127 E CA 1.261 57.660 56.400 -0.003 0.000 0.819 127 E CB 0.042 29.737 29.700 -0.009 0.000 0.745 127 E HN 0.443 nan 8.360 nan 0.000 0.477 128 A N 0.657 123.482 122.820 0.007 0.000 2.343 128 A HA 0.011 4.355 4.320 0.040 0.000 0.223 128 A C 0.667 178.271 177.584 0.034 0.000 1.214 128 A CA -0.190 51.855 52.037 0.014 0.000 0.900 128 A CB 0.504 19.518 19.000 0.023 0.000 0.942 128 A HN 0.004 nan 8.150 nan 0.000 0.507 129 D N 1.037 121.457 120.400 0.034 0.000 2.631 129 D HA 0.203 4.867 4.640 0.040 0.000 0.227 129 D C 1.032 177.353 176.300 0.036 0.000 1.146 129 D CA -0.378 53.649 54.000 0.046 0.000 1.009 129 D CB -0.221 40.602 40.800 0.039 0.000 1.057 129 D HN 0.139 nan 8.370 nan 0.000 0.509 130 I N 1.582 122.174 120.570 0.036 0.000 2.264 130 I HA -0.209 3.985 4.170 0.040 0.000 0.248 130 I C 1.558 177.692 176.117 0.029 0.000 1.111 130 I CA 1.160 62.475 61.300 0.025 0.000 1.382 130 I CB -0.961 37.052 38.000 0.021 0.000 1.060 130 I HN 0.403 nan 8.210 nan 0.000 0.418 131 D N -0.356 120.069 120.400 0.042 0.000 2.349 131 D HA 0.171 4.835 4.640 0.040 0.000 0.214 131 D C 1.593 177.912 176.300 0.031 0.000 1.063 131 D CA 0.781 54.805 54.000 0.040 0.000 0.847 131 D CB -0.114 40.719 40.800 0.056 0.000 0.933 131 D HN 0.362 nan 8.370 nan 0.000 0.513 132 G N 1.516 110.333 108.800 0.029 0.000 2.157 132 G HA2 -0.291 3.693 3.960 0.040 0.000 0.248 132 G HA3 -0.291 3.693 3.960 0.040 0.000 0.248 132 G C 0.529 175.436 174.900 0.011 0.000 0.979 132 G CA 0.417 45.528 45.100 0.018 0.000 0.650 132 G HN 0.542 nan 8.290 nan 0.000 0.529 133 D N -0.052 120.358 120.400 0.015 0.000 2.328 133 D HA 0.379 5.044 4.640 0.040 0.000 0.221 133 D C 1.754 178.039 176.300 -0.024 0.000 1.072 133 D CA 0.500 54.493 54.000 -0.012 0.000 0.850 133 D CB -0.523 40.259 40.800 -0.029 0.000 0.922 133 D HN 1.561 nan 8.370 nan 0.000 0.516 134 G N 0.416 109.215 108.800 -0.001 0.000 2.176 134 G HA2 -0.270 3.714 3.960 0.040 0.000 0.253 134 G HA3 -0.270 3.714 3.960 0.040 0.000 0.253 134 G C 0.048 174.953 174.900 0.009 0.000 0.979 134 G CA 0.519 45.618 45.100 -0.002 0.000 0.641 134 G HN 0.755 nan 8.290 nan 0.000 0.530 135 Q N -1.512 118.308 119.800 0.033 0.000 2.626 135 Q HA 0.729 5.093 4.340 0.040 0.000 0.300 135 Q C -1.319 174.773 176.000 0.153 0.000 0.988 135 Q CA -1.089 54.757 55.803 0.071 0.000 0.761 135 Q CB 2.040 30.807 28.738 0.049 0.000 1.494 135 Q HN 0.454 nan 8.270 nan 0.000 0.439 136 V N 3.170 123.196 119.914 0.187 0.000 2.334 136 V HA 0.276 4.421 4.120 0.040 0.000 0.281 136 V C -0.335 175.967 176.094 0.348 0.000 1.016 136 V CA -0.744 61.697 62.300 0.235 0.000 0.832 136 V CB 0.507 32.449 31.823 0.199 0.000 0.999 136 V HN 0.836 nan 8.190 nan 0.000 0.439 137 N N 3.627 122.531 118.700 0.339 0.000 2.418 137 N HA 0.102 4.866 4.740 0.040 0.000 0.283 137 N C 0.920 176.556 175.510 0.211 0.000 1.267 137 N CA -0.490 52.708 53.050 0.247 0.000 0.975 137 N CB 0.447 38.988 38.487 0.089 0.000 1.167 137 N HN 0.419 nan 8.380 nan 0.000 0.581 138 Y N 0.256 120.354 120.300 -0.337 0.000 2.070 138 Y HA -0.184 4.389 4.550 0.039 0.000 0.280 138 Y C 1.732 177.543 175.900 -0.147 0.000 1.148 138 Y CA 2.284 59.997 58.100 -0.645 0.000 1.125 138 Y CB -0.593 37.392 38.460 -0.792 0.000 0.975 138 Y HN 0.641 nan 8.280 nan 0.000 0.492 139 E N 0.588 120.640 120.200 -0.246 0.000 2.113 139 E HA -0.279 4.095 4.350 0.040 0.000 0.210 139 E C 2.044 178.565 176.600 -0.131 0.000 1.040 139 E CA 2.314 58.593 56.400 -0.202 0.000 0.847 139 E CB -0.477 29.187 29.700 -0.060 0.000 0.755 139 E HN 0.671 nan 8.360 nan 0.000 0.459 140 E N -0.844 119.349 120.200 -0.013 0.000 2.152 140 E HA -0.096 4.278 4.350 0.040 0.000 0.192 140 E C 1.807 178.461 176.600 0.089 0.000 0.983 140 E CA 0.528 56.954 56.400 0.044 0.000 0.818 140 E CB -0.189 29.576 29.700 0.107 0.000 0.758 140 E HN 0.257 nan 8.360 nan 0.000 0.467 141 F N 0.771 120.697 119.950 -0.041 0.000 2.113 141 F HA -0.209 4.342 4.527 0.040 0.000 0.297 141 F C 2.111 177.856 175.800 -0.091 0.000 1.103 141 F CA 0.871 58.883 58.000 0.020 0.000 1.248 141 F CB -0.012 39.155 39.000 0.277 0.000 0.999 141 F HN -0.200 nan 8.300 nan 0.000 0.475 142 V N 0.332 120.152 119.914 -0.157 0.000 2.380 142 V HA -0.330 3.814 4.120 0.040 0.000 0.251 142 V C 2.313 178.287 176.094 -0.200 0.000 1.063 142 V CA 2.283 64.420 62.300 -0.271 0.000 1.055 142 V CB -0.645 30.912 31.823 -0.443 0.000 0.657 142 V HN 0.466 nan 8.190 nan 0.000 0.455 143 Q N -1.193 118.515 119.800 -0.154 0.000 2.259 143 Q HA -0.007 4.357 4.340 0.040 0.000 0.201 143 Q C 2.141 178.074 176.000 -0.111 0.000 0.938 143 Q CA 1.037 56.774 55.803 -0.111 0.000 0.872 143 Q CB -0.067 28.623 28.738 -0.080 0.000 0.971 143 Q HN 0.616 nan 8.270 nan 0.000 0.494 144 M N 0.380 119.907 119.600 -0.122 0.000 2.163 144 M HA -0.145 4.359 4.480 0.040 0.000 0.258 144 M C 0.651 176.837 176.300 -0.189 0.000 1.071 144 M CA 1.262 56.474 55.300 -0.146 0.000 1.093 144 M CB -0.165 32.331 32.600 -0.172 0.000 1.285 144 M HN 0.082 nan 8.290 nan 0.000 0.420 145 M N 1.731 121.158 119.600 -0.288 0.000 3.460 145 M HA -0.031 4.473 4.480 0.040 0.000 0.205 145 M C 0.148 176.365 176.300 -0.138 0.000 1.697 145 M CA 0.766 55.922 55.300 -0.239 0.000 1.744 145 M CB -1.645 30.774 32.600 -0.303 0.000 1.286 145 M HN 0.388 nan 8.290 nan 0.000 0.523 146 T N -1.423 113.070 114.554 -0.101 0.000 3.792 146 T HA 0.408 4.783 4.350 0.040 0.000 0.290 146 T C 0.043 174.712 174.700 -0.052 0.000 0.946 146 T CA 0.447 62.503 62.100 -0.072 0.000 1.172 146 T CB 0.586 69.410 68.868 -0.073 0.000 1.095 146 T HN 0.579 nan 8.240 nan 0.000 0.453 162 R N 0.610 121.108 120.500 -0.004 0.000 2.204 162 R HA -0.155 4.209 4.340 0.040 0.000 0.253 162 R C 1.535 177.842 176.300 0.011 0.000 1.172 162 R CA 2.293 58.381 56.100 -0.019 0.000 0.994 162 R CB -0.244 30.030 30.300 -0.042 0.000 0.874 162 R HN 0.490 nan 8.270 nan 0.000 0.462 163 N N -0.392 118.321 118.700 0.022 0.000 2.395 163 N HA -0.062 4.702 4.740 0.040 0.000 0.175 163 N C 1.297 176.835 175.510 0.047 0.000 1.029 163 N CA 0.723 53.790 53.050 0.028 0.000 0.897 163 N CB 0.148 38.646 38.487 0.019 0.000 0.991 163 N HN 0.034 nan 8.380 nan 0.000 0.441 164 K N 1.203 121.638 120.400 0.058 0.000 2.057 164 K HA 0.089 4.433 4.320 0.040 0.000 0.207 164 K C 1.906 178.577 176.600 0.117 0.000 1.049 164 K CA 0.786 57.121 56.287 0.079 0.000 0.931 164 K CB -0.165 32.386 32.500 0.084 0.000 0.714 164 K HN 0.109 nan 8.250 nan 0.000 0.440 165 I N -0.195 120.466 120.570 0.151 0.000 2.179 165 I HA -0.276 3.918 4.170 0.040 0.000 0.242 165 I C 2.345 178.574 176.117 0.186 0.000 1.088 165 I CA 1.032 62.476 61.300 0.240 0.000 1.357 165 I CB -0.164 37.985 38.000 0.248 0.000 1.051 165 I HN 0.097 nan 8.210 nan 0.000 0.409 166 R N 1.132 121.698 120.500 0.108 0.000 2.083 166 R HA -0.132 4.232 4.340 0.040 0.000 0.237 166 R C 2.264 178.619 176.300 0.091 0.000 1.137 166 R CA 1.878 58.030 56.100 0.086 0.000 0.951 166 R CB -0.620 29.707 30.300 0.045 0.000 0.851 166 R HN 0.403 nan 8.270 nan 0.000 0.434 167 A N -0.119 122.751 122.820 0.082 0.000 1.929 167 A HA -0.044 4.300 4.320 0.040 0.000 0.216 167 A C 2.181 179.815 177.584 0.084 0.000 1.176 167 A CA 1.140 53.223 52.037 0.077 0.000 0.628 167 A CB -0.490 18.548 19.000 0.064 0.000 0.816 167 A HN 0.302 nan 8.150 nan 0.000 0.444 168 I N 0.003 120.623 120.570 0.082 0.000 2.068 168 I HA -0.325 3.869 4.170 0.040 0.000 0.238 168 I C 2.758 178.923 176.117 0.080 0.000 1.046 168 I CA 1.605 62.939 61.300 0.057 0.000 1.306 168 I CB -0.682 37.331 38.000 0.022 0.000 1.023 168 I HN 0.392 nan 8.210 nan 0.000 0.399 169 G N 0.126 109.001 108.800 0.124 0.000 2.476 169 G HA2 -0.361 3.624 3.960 0.040 0.000 0.218 169 G HA3 -0.361 3.624 3.960 0.040 0.000 0.218 169 G C 1.682 176.649 174.900 0.112 0.000 1.164 169 G CA 1.374 46.558 45.100 0.140 0.000 0.768 169 G HN 0.271 nan 8.290 nan 0.000 0.560 170 K N -0.672 119.788 120.400 0.099 0.000 2.026 170 K HA 0.005 4.349 4.320 0.040 0.000 0.208 170 K C 2.696 179.355 176.600 0.098 0.000 1.048 170 K CA 1.290 57.627 56.287 0.083 0.000 0.929 170 K CB -0.161 32.382 32.500 0.071 0.000 0.713 170 K HN 0.143 nan 8.250 nan 0.000 0.439 171 M N -0.072 119.610 119.600 0.136 0.000 2.132 171 M HA -0.049 4.455 4.480 0.040 0.000 0.263 171 M C 2.305 178.780 176.300 0.292 0.000 1.065 171 M CA 1.646 57.094 55.300 0.246 0.000 1.122 171 M CB -1.067 31.671 32.600 0.230 0.000 1.365 171 M HN 0.248 nan 8.290 nan 0.000 0.411 172 A N -0.163 122.761 122.820 0.173 0.000 2.015 172 A HA -0.145 4.199 4.320 0.040 0.000 0.219 172 A C 2.280 179.944 177.584 0.134 0.000 1.163 172 A CA 1.324 53.452 52.037 0.153 0.000 0.646 172 A CB -0.485 18.557 19.000 0.070 0.000 0.806 172 A HN 0.303 nan 8.150 nan 0.000 0.448 173 R N 0.499 121.059 120.500 0.099 0.000 2.088 173 R HA -0.109 4.256 4.340 0.040 0.000 0.232 173 R C 1.821 178.130 176.300 0.014 0.000 1.136 173 R CA 2.393 58.527 56.100 0.056 0.000 0.926 173 R CB -1.434 28.895 30.300 0.050 0.000 0.837 173 R HN 0.264 nan 8.270 nan 0.000 0.429 174 V N 0.738 120.631 119.914 -0.033 0.000 2.759 174 V HA -0.093 4.051 4.120 0.040 0.000 0.256 174 V C 0.915 176.778 176.094 -0.386 0.000 1.080 174 V CA 0.945 63.119 62.300 -0.210 0.000 1.101 174 V CB -0.515 31.143 31.823 -0.275 0.000 0.698 174 V HN 0.029 nan 8.190 nan 0.000 0.477 175 F N 0.000 119.954 119.950 0.006 0.000 2.286 175 F HA 0.000 4.553 4.527 0.044 0.000 0.279 175 F CA 0.000 58.002 58.000 0.002 0.000 1.383 175 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 175 F HN 0.000 nan 8.300 nan 0.000 0.574