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 3d3o_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNALFSSRDI LEVLQDIHXE TGETVAIATK NDIYLQYIQI IESVHALRFH DATA SEQUENCE VDENAIRPLT XSSNGWXLXS TXNDKAIDNT VRRANTITQK DGIRFEVDDX DATA SEQUENCE XARIRQVREQ GYASAEHIPF VGGGTICVLL PXTIQGQPVT XGLGGALDRI DATA SEQUENCE KQNYDRYLEL LLNGVQQLKK SDSFHQ 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.629 174.600 0.048 0.000 1.055 -2 S CA 0.000 58.231 58.200 0.052 0.000 1.107 -2 S CB 0.000 63.231 63.200 0.053 0.000 0.593 -1 N N 0.645 119.369 118.700 0.039 0.000 2.193 -1 N HA 0.288 5.028 4.740 0.000 0.000 0.236 -1 N C 1.206 176.676 175.510 -0.066 0.000 1.347 -1 N CA 0.807 53.892 53.050 0.059 0.000 0.812 -1 N CB 0.797 39.350 38.487 0.109 0.000 1.297 -1 N HN 0.294 nan 8.380 nan 0.000 0.499 0 A N 0.977 123.640 122.820 -0.262 0.000 1.958 0 A HA -0.139 4.181 4.320 0.000 0.000 0.221 0 A C 2.070 179.217 177.584 -0.729 0.000 1.178 0 A CA 1.112 52.643 52.037 -0.843 0.000 0.642 0 A CB -0.412 18.196 19.000 -0.653 0.000 0.816 0 A HN 0.349 nan 8.150 nan 0.000 0.453 1 L N -2.609 118.375 121.223 -0.399 0.000 2.095 1 L HA -0.083 4.257 4.340 0.000 0.000 0.204 1 L C 2.474 179.163 176.870 -0.302 0.000 1.080 1 L CA 0.999 55.616 54.840 -0.371 0.000 0.759 1 L CB -0.559 41.261 42.059 -0.397 0.000 0.914 1 L HN 0.350 nan 8.230 nan 0.000 0.439 2 F N 0.391 120.257 119.950 -0.140 0.000 2.134 2 F HA -0.185 4.342 4.527 0.000 0.000 0.299 2 F C 2.786 178.542 175.800 -0.073 0.000 1.097 2 F CA 1.397 59.346 58.000 -0.084 0.000 1.264 2 F CB -0.749 38.217 39.000 -0.057 0.000 1.001 2 F HN -0.023 nan 8.300 nan 0.000 0.479 3 S N -0.730 115.015 115.700 0.075 0.000 2.382 3 S HA -0.163 4.307 4.470 0.000 0.000 0.228 3 S C 2.254 176.896 174.600 0.071 0.000 1.027 3 S CA 1.383 59.636 58.200 0.088 0.000 0.991 3 S CB -0.509 62.811 63.200 0.200 0.000 0.823 3 S HN 0.280 nan 8.310 nan 0.000 0.469 4 S N 1.169 116.826 115.700 -0.073 0.000 2.368 4 S HA -0.060 4.410 4.470 0.000 0.000 0.224 4 S C 1.954 176.559 174.600 0.009 0.000 1.029 4 S CA 0.764 58.959 58.200 -0.008 0.000 0.988 4 S CB -0.242 62.896 63.200 -0.102 0.000 0.838 4 S HN 0.410 nan 8.310 nan 0.000 0.462 5 R N 1.354 121.845 120.500 -0.015 0.000 2.066 5 R HA -0.131 4.209 4.340 0.000 0.000 0.232 5 R C 1.318 177.644 176.300 0.044 0.000 1.131 5 R CA 1.749 57.853 56.100 0.006 0.000 0.955 5 R CB -0.618 29.682 30.300 -0.001 0.000 0.851 5 R HN 0.263 nan 8.270 nan 0.000 0.432 6 D N 0.816 121.260 120.400 0.073 0.000 2.126 6 D HA -0.202 4.438 4.640 0.000 0.000 0.190 6 D C 2.005 178.340 176.300 0.058 0.000 1.001 6 D CA 1.654 55.696 54.000 0.070 0.000 0.841 6 D CB -0.345 40.504 40.800 0.081 0.000 0.949 6 D HN 0.332 nan 8.370 nan 0.000 0.446 7 I N 0.148 120.759 120.570 0.069 0.000 2.142 7 I HA -0.241 3.929 4.170 0.000 0.000 0.240 7 I C 2.412 178.554 176.117 0.041 0.000 1.078 7 I CA 0.489 61.826 61.300 0.062 0.000 1.343 7 I CB -0.216 37.838 38.000 0.089 0.000 1.046 7 I HN 0.003 nan 8.210 nan 0.000 0.405 8 L N 1.031 122.274 121.223 0.034 0.000 2.043 8 L HA -0.253 4.087 4.340 0.000 0.000 0.212 8 L C 2.362 179.241 176.870 0.014 0.000 1.075 8 L CA 1.958 56.807 54.840 0.015 0.000 0.752 8 L CB -0.631 41.430 42.059 0.003 0.000 0.891 8 L HN 0.212 nan 8.230 nan 0.000 0.432 9 E N -1.260 118.953 120.200 0.021 0.000 2.077 9 E HA -0.208 4.142 4.350 0.000 0.000 0.193 9 E C 2.166 178.779 176.600 0.021 0.000 0.989 9 E CA 1.566 57.978 56.400 0.021 0.000 0.800 9 E CB -0.181 29.535 29.700 0.026 0.000 0.746 9 E HN 0.411 nan 8.360 nan 0.000 0.452 10 V N 1.151 121.079 119.914 0.024 0.000 2.343 10 V HA -0.233 3.887 4.120 0.000 0.000 0.247 10 V C 2.263 178.368 176.094 0.017 0.000 1.051 10 V CA 1.372 63.684 62.300 0.020 0.000 1.036 10 V CB -0.330 31.507 31.823 0.023 0.000 0.654 10 V HN 0.238 nan 8.190 nan 0.000 0.451 11 L N -0.163 121.070 121.223 0.017 0.000 2.046 11 L HA -0.195 4.145 4.340 0.000 0.000 0.208 11 L C 2.464 179.348 176.870 0.023 0.000 1.077 11 L CA 1.902 56.749 54.840 0.012 0.000 0.747 11 L CB -0.650 41.411 42.059 0.003 0.000 0.896 11 L HN 0.325 nan 8.230 nan 0.000 0.432 12 Q N -0.709 119.104 119.800 0.021 0.000 2.135 12 Q HA -0.260 4.080 4.340 0.000 0.000 0.204 12 Q C 1.823 177.860 176.000 0.062 0.000 0.981 12 Q CA 2.022 57.852 55.803 0.046 0.000 0.856 12 Q CB -0.164 28.590 28.738 0.027 0.000 0.902 12 Q HN 0.602 nan 8.270 nan 0.000 0.425 13 D N 0.083 120.503 120.400 0.033 0.000 2.144 13 D HA -0.113 4.527 4.640 0.000 0.000 0.200 13 D C 1.499 177.805 176.300 0.009 0.000 0.978 13 D CA 0.892 54.903 54.000 0.019 0.000 0.833 13 D CB 0.104 40.910 40.800 0.011 0.000 0.961 13 D HN 0.170 nan 8.370 nan 0.000 0.470 14 I N -0.224 120.352 120.570 0.010 0.000 2.439 14 I HA -0.128 4.042 4.170 0.000 0.000 0.251 14 I C 1.532 177.635 176.117 -0.022 0.000 1.139 14 I CA 0.493 61.780 61.300 -0.022 0.000 1.438 14 I CB -0.169 37.811 38.000 -0.033 0.000 1.085 14 I HN 0.227 nan 8.210 nan 0.000 0.427 18 T N -2.032 112.458 114.554 -0.105 0.000 2.990 18 T HA 0.330 4.680 4.350 0.000 0.000 0.249 18 T C 1.687 176.356 174.700 -0.052 0.000 1.039 18 T CA 1.346 63.380 62.100 -0.110 0.000 1.036 18 T CB 0.885 69.458 68.868 -0.492 0.000 0.994 18 T HN 0.338 nan 8.240 nan 0.000 0.489 19 G N 1.623 110.286 108.800 -0.228 0.000 2.220 19 G HA2 -0.248 3.712 3.960 0.000 0.000 0.269 19 G HA3 -0.248 3.712 3.960 0.000 0.000 0.269 19 G C 0.040 174.812 174.900 -0.213 0.000 0.977 19 G CA 0.464 45.335 45.100 -0.382 0.000 0.634 19 G HN 0.642 nan 8.290 nan 0.000 0.539 20 E N 0.781 120.979 120.200 -0.003 0.000 2.369 20 E HA 0.356 4.706 4.350 0.000 0.000 0.255 20 E C 0.529 177.212 176.600 0.138 0.000 1.172 20 E CA 0.073 56.538 56.400 0.107 0.000 0.932 20 E CB 0.162 29.854 29.700 -0.014 0.000 1.040 20 E HN 0.178 nan 8.360 nan 0.000 0.454 21 T N 1.073 115.711 114.554 0.139 0.000 2.853 21 T HA 0.278 4.628 4.350 0.000 0.000 0.298 21 T C 0.239 174.972 174.700 0.056 0.000 0.978 21 T CA -0.419 61.736 62.100 0.093 0.000 1.152 21 T CB 0.076 69.017 68.868 0.122 0.000 0.914 21 T HN 0.325 nan 8.240 nan 0.000 0.539 22 V N 0.200 120.116 119.914 0.005 0.000 2.864 22 V HA 1.049 5.169 4.120 0.000 0.000 0.314 22 V C -0.450 175.617 176.094 -0.045 0.000 1.073 22 V CA -1.285 61.008 62.300 -0.011 0.000 0.956 22 V CB 1.599 33.425 31.823 0.005 0.000 1.023 22 V HN 1.114 nan 8.190 nan 0.000 0.435 23 A N 3.629 126.442 122.820 -0.011 0.000 2.594 23 A HA 0.867 5.187 4.320 0.000 0.000 0.295 23 A C -1.428 176.195 177.584 0.065 0.000 1.071 23 A CA -0.644 51.403 52.037 0.017 0.000 0.685 23 A CB 1.760 20.774 19.000 0.024 0.000 1.285 23 A HN 0.848 nan 8.150 nan 0.000 0.405 24 I N 0.974 121.595 120.570 0.085 0.000 2.377 24 I HA 0.715 4.885 4.170 0.000 0.000 0.293 24 I C 0.482 176.666 176.117 0.111 0.000 0.987 24 I CA -0.307 61.037 61.300 0.073 0.000 1.185 24 I CB 0.833 38.864 38.000 0.051 0.000 1.341 24 I HN 0.905 nan 8.210 nan 0.000 0.455 25 A N 4.231 127.074 122.820 0.038 0.000 2.498 25 A HA 0.857 5.177 4.320 0.000 0.000 0.298 25 A C -0.458 177.070 177.584 -0.095 0.000 1.075 25 A CA -0.489 51.512 52.037 -0.060 0.000 0.714 25 A CB 2.290 21.171 19.000 -0.198 0.000 1.299 25 A HN 0.649 nan 8.150 nan 0.000 0.407 26 T N -0.310 114.169 114.554 -0.125 0.000 2.716 26 T HA 0.626 4.976 4.350 0.000 0.000 0.286 26 T C -1.126 173.503 174.700 -0.118 0.000 1.052 26 T CA -0.529 61.505 62.100 -0.110 0.000 1.024 26 T CB 1.101 69.908 68.868 -0.101 0.000 1.349 26 T HN 0.904 nan 8.240 nan 0.000 0.525 27 K N 1.535 121.881 120.400 -0.090 0.000 2.123 27 K HA 0.612 4.932 4.320 0.000 0.000 0.259 27 K C -0.944 175.632 176.600 -0.039 0.000 0.960 27 K CA -0.877 55.368 56.287 -0.071 0.000 0.872 27 K CB 1.058 33.517 32.500 -0.068 0.000 1.079 27 K HN 0.406 nan 8.250 nan 0.000 0.440 28 N N 2.083 120.783 118.700 0.001 0.000 2.623 28 N HA 0.106 4.846 4.740 0.000 0.000 0.256 28 N C -0.681 174.888 175.510 0.097 0.000 1.045 28 N CA 0.110 53.187 53.050 0.045 0.000 0.863 28 N CB 0.559 39.080 38.487 0.057 0.000 1.182 28 N HN 0.950 nan 8.380 nan 0.000 0.523 29 D N 2.310 122.735 120.400 0.042 0.000 4.134 29 D HA -0.312 4.328 4.640 0.000 0.000 0.141 29 D C 0.529 176.779 176.300 -0.084 0.000 0.779 29 D CA 3.051 57.060 54.000 0.016 0.000 1.126 29 D CB -1.194 39.660 40.800 0.090 0.000 0.523 29 D HN 0.534 nan 8.370 nan 0.000 0.513 30 I N -1.876 118.542 120.570 -0.253 0.000 3.914 30 I HA 0.380 4.550 4.170 0.000 0.000 0.333 30 I C -0.352 175.400 176.117 -0.609 0.000 1.449 30 I CA -0.681 60.364 61.300 -0.424 0.000 1.135 30 I CB -0.080 37.631 38.000 -0.481 0.000 1.073 30 I HN 0.100 nan 8.210 nan 0.000 0.401 31 Y N 0.948 121.221 120.300 -0.045 0.000 2.509 31 Y HA 0.619 5.170 4.550 0.000 0.000 0.341 31 Y C -0.295 175.537 175.900 -0.112 0.000 1.038 31 Y CA -1.312 56.749 58.100 -0.065 0.000 1.089 31 Y CB 1.572 40.003 38.460 -0.049 0.000 1.241 31 Y HN -0.004 nan 8.280 nan 0.000 0.468 32 L N 2.194 123.414 121.223 -0.004 0.000 2.326 32 L HA 0.454 4.794 4.340 0.000 0.000 0.278 32 L C -0.806 175.929 176.870 -0.225 0.000 1.092 32 L CA -0.153 54.577 54.840 -0.183 0.000 0.810 32 L CB 1.031 42.911 42.059 -0.297 0.000 1.153 32 L HN 0.723 nan 8.230 nan 0.000 0.439 33 Q N 2.887 122.522 119.800 -0.274 0.000 2.337 33 Q HA 0.360 4.700 4.340 0.000 0.000 0.264 33 Q C -1.738 174.126 176.000 -0.226 0.000 1.007 33 Q CA -0.383 55.299 55.803 -0.202 0.000 0.727 33 Q CB 1.005 29.696 28.738 -0.077 0.000 1.256 33 Q HN 0.546 nan 8.270 nan 0.000 0.467 34 Y N 3.278 123.567 120.300 -0.018 0.000 2.526 34 Y HA 0.057 4.607 4.550 0.000 0.000 0.330 34 Y C 0.957 176.846 175.900 -0.018 0.000 1.156 34 Y CA 0.397 58.483 58.100 -0.024 0.000 1.419 34 Y CB 0.506 38.951 38.460 -0.025 0.000 1.250 34 Y HN 0.683 nan 8.280 nan 0.000 0.540 35 I N 0.867 121.523 120.570 0.143 0.000 3.081 35 I HA -0.011 4.159 4.170 0.000 0.000 0.274 35 I C 0.091 176.253 176.117 0.075 0.000 1.178 35 I CA 0.546 61.895 61.300 0.081 0.000 1.460 35 I CB 0.391 38.422 38.000 0.052 0.000 1.137 35 I HN 0.514 nan 8.210 nan 0.000 0.443 36 Q N 0.554 120.402 119.800 0.080 0.000 2.403 36 Q HA 0.547 4.888 4.340 0.000 0.000 0.267 36 Q C -1.796 174.199 176.000 -0.008 0.000 0.991 36 Q CA -0.208 55.610 55.803 0.024 0.000 0.906 36 Q CB 1.894 30.639 28.738 0.011 0.000 1.422 36 Q HN 0.141 nan 8.270 nan 0.000 0.400 37 I N 4.280 124.807 120.570 -0.071 0.000 2.533 37 I HA 0.539 4.709 4.170 0.000 0.000 0.290 37 I C -0.748 175.279 176.117 -0.149 0.000 1.056 37 I CA -0.731 60.484 61.300 -0.141 0.000 1.057 37 I CB 1.955 39.825 38.000 -0.217 0.000 1.240 37 I HN 0.587 nan 8.210 nan 0.000 0.423 38 I N 5.872 126.329 120.570 -0.188 0.000 2.389 38 I HA 0.261 4.431 4.170 0.000 0.000 0.288 38 I C -0.090 175.859 176.117 -0.280 0.000 0.999 38 I CA -0.860 60.262 61.300 -0.297 0.000 1.129 38 I CB 1.408 39.131 38.000 -0.462 0.000 1.288 38 I HN 0.518 nan 8.210 nan 0.000 0.444 39 E N 4.828 124.893 120.200 -0.225 0.000 2.392 39 E HA 0.088 4.438 4.350 0.000 0.000 0.264 39 E C -0.065 176.531 176.600 -0.007 0.000 1.024 39 E CA -0.270 56.053 56.400 -0.129 0.000 0.903 39 E CB 0.838 30.460 29.700 -0.130 0.000 0.963 39 E HN 0.473 nan 8.360 nan 0.000 0.432 40 S N 0.714 116.428 115.700 0.023 0.000 2.576 40 S HA 0.042 4.512 4.470 0.000 0.000 0.272 40 S C 1.055 175.637 174.600 -0.029 0.000 1.352 40 S CA -0.089 58.142 58.200 0.052 0.000 1.021 40 S CB 0.417 63.648 63.200 0.052 0.000 0.887 40 S HN 0.500 nan 8.310 nan 0.000 0.542 41 V N 1.538 121.350 119.914 -0.169 0.000 3.621 41 V HA 0.377 4.497 4.120 0.000 0.000 0.285 41 V C 0.592 176.554 176.094 -0.220 0.000 1.346 41 V CA -0.271 61.917 62.300 -0.187 0.000 1.104 41 V CB -1.022 30.669 31.823 -0.219 0.000 0.913 41 V HN 0.762 nan 8.190 nan 0.000 0.432 42 H N 0.652 119.711 119.070 -0.018 0.000 2.690 42 H HA 0.557 5.113 4.556 0.000 0.000 0.365 42 H C 1.532 176.855 175.328 -0.008 0.000 1.142 42 H CA 0.473 56.513 56.048 -0.014 0.000 1.417 42 H CB 1.807 31.560 29.762 -0.015 0.000 1.446 42 H HN 0.281 nan 8.280 nan 0.000 0.599 43 A N 2.944 125.846 122.820 0.137 0.000 1.858 43 A HA -0.142 4.178 4.320 0.000 0.000 0.216 43 A C 1.096 178.731 177.584 0.085 0.000 1.190 43 A CA 0.919 53.006 52.037 0.084 0.000 0.617 43 A CB -0.330 18.707 19.000 0.061 0.000 0.827 43 A HN 0.434 nan 8.150 nan 0.000 0.443 44 L N 1.251 122.513 121.223 0.065 0.000 2.261 44 L HA 0.460 4.800 4.340 0.000 0.000 0.289 44 L C 0.246 177.126 176.870 0.016 0.000 1.059 44 L CA -0.141 54.718 54.840 0.032 0.000 0.816 44 L CB 0.155 42.205 42.059 -0.014 0.000 1.191 44 L HN 0.570 nan 8.230 nan 0.000 0.431 45 R N 3.216 123.736 120.500 0.034 0.000 2.795 45 R HA 0.439 4.779 4.340 0.000 0.000 0.268 45 R C -1.317 174.984 176.300 0.001 0.000 1.041 45 R CA -0.888 55.193 56.100 -0.031 0.000 0.927 45 R CB 0.614 30.898 30.300 -0.026 0.000 1.235 45 R HN 0.344 nan 8.270 nan 0.000 0.463 46 F N 1.452 121.436 119.950 0.056 0.000 2.472 46 F HA 0.218 4.745 4.527 0.000 0.000 0.364 46 F C 0.022 175.811 175.800 -0.018 0.000 1.090 46 F CA -0.390 57.653 58.000 0.071 0.000 1.188 46 F CB 0.750 39.783 39.000 0.056 0.000 1.105 46 F HN 0.416 nan 8.300 nan 0.000 0.536 47 H N 2.554 121.736 119.070 0.186 0.000 2.690 47 H HA 0.281 4.837 4.556 0.000 0.000 0.280 47 H C -0.559 174.793 175.328 0.041 0.000 1.138 47 H CA -0.658 55.433 56.048 0.072 0.000 1.241 47 H CB 0.552 30.332 29.762 0.030 0.000 1.394 47 H HN 0.231 nan 8.280 nan 0.000 0.489 48 V N 2.937 122.886 119.914 0.058 0.000 2.450 48 V HA -0.061 4.059 4.120 0.000 0.000 0.281 48 V C 0.635 176.734 176.094 0.009 0.000 1.019 48 V CA -0.154 62.127 62.300 -0.033 0.000 1.062 48 V CB 0.122 31.776 31.823 -0.282 0.000 0.979 48 V HN 0.721 nan 8.190 nan 0.000 0.477 49 D N 3.969 124.402 120.400 0.055 0.000 2.325 49 D HA 0.131 4.771 4.640 0.000 0.000 0.251 49 D C 0.915 177.258 176.300 0.071 0.000 1.196 49 D CA -0.168 53.866 54.000 0.057 0.000 0.866 49 D CB 1.388 42.224 40.800 0.060 0.000 1.101 49 D HN 0.612 nan 8.370 nan 0.000 0.476 50 E N 2.273 122.507 120.200 0.056 0.000 2.216 50 E HA -0.101 4.249 4.350 0.000 0.000 0.192 50 E C 1.229 177.869 176.600 0.065 0.000 0.988 50 E CA 0.209 56.657 56.400 0.080 0.000 0.834 50 E CB 0.093 29.828 29.700 0.058 0.000 0.772 50 E HN 0.370 nan 8.360 nan 0.000 0.479 51 N N 0.990 119.716 118.700 0.043 0.000 2.519 51 N HA -0.055 4.685 4.740 0.000 0.000 0.186 51 N C -0.263 175.263 175.510 0.027 0.000 1.062 51 N CA 0.423 53.488 53.050 0.025 0.000 0.910 51 N CB -0.078 38.420 38.487 0.017 0.000 0.958 51 N HN 0.071 nan 8.380 nan 0.000 0.445 52 A N 0.443 123.298 122.820 0.058 0.000 2.477 52 A HA 0.302 4.622 4.320 0.000 0.000 0.246 52 A C 0.051 177.662 177.584 0.046 0.000 1.078 52 A CA -0.151 51.929 52.037 0.072 0.000 0.770 52 A CB -0.034 19.042 19.000 0.127 0.000 1.011 52 A HN 0.256 nan 8.150 nan 0.000 0.494 53 I N 3.233 123.815 120.570 0.019 0.000 2.315 53 I HA 0.352 4.522 4.170 0.000 0.000 0.291 53 I C 0.566 176.735 176.117 0.087 0.000 1.006 53 I CA -0.107 61.172 61.300 -0.035 0.000 1.265 53 I CB 0.962 38.880 38.000 -0.138 0.000 1.387 53 I HN 0.733 nan 8.210 nan 0.000 0.475 54 R N 5.515 126.105 120.500 0.150 0.000 2.473 54 R HA 0.576 4.916 4.340 0.000 0.000 0.303 54 R C -3.130 173.284 176.300 0.189 0.000 1.002 54 R CA -1.964 54.224 56.100 0.148 0.000 0.884 54 R CB 1.089 31.420 30.300 0.052 0.000 1.173 54 R HN 0.163 nan 8.270 nan 0.000 0.464 55 P HA 0.057 nan 4.420 nan 0.000 0.269 55 P C 0.847 178.116 177.300 -0.052 0.000 1.209 55 P CA -0.365 62.731 63.100 -0.006 0.000 0.776 55 P CB 0.807 32.515 31.700 0.013 0.000 0.876 56 L N 0.112 121.268 121.223 -0.111 0.000 2.187 56 L HA -0.109 4.231 4.340 0.000 0.000 0.213 56 L C 1.552 178.393 176.870 -0.048 0.000 1.100 56 L CA 1.246 56.028 54.840 -0.097 0.000 0.765 56 L CB -1.224 40.781 42.059 -0.090 0.000 0.904 56 L HN 0.520 nan 8.230 nan 0.000 0.437 60 S N 1.420 116.445 115.700 -1.124 0.000 2.399 60 S HA -0.172 4.298 4.470 0.000 0.000 0.231 60 S C 1.411 175.747 174.600 -0.439 0.000 1.022 60 S CA 1.292 58.940 58.200 -0.919 0.000 0.983 60 S CB -0.886 62.087 63.200 -0.380 0.000 0.803 60 S HN 0.679 nan 8.310 nan 0.000 0.480 61 N N 2.356 120.855 118.700 -0.335 0.000 2.104 61 N HA -0.062 4.678 4.740 0.000 0.000 0.190 61 N C 1.980 177.367 175.510 -0.205 0.000 1.024 61 N CA 1.476 54.408 53.050 -0.198 0.000 0.853 61 N CB -1.208 37.178 38.487 -0.167 0.000 1.008 61 N HN 0.625 nan 8.380 nan 0.000 0.424 62 G N 1.372 109.990 108.800 -0.304 0.000 2.491 62 G HA2 -0.204 3.757 3.960 0.000 0.000 0.218 62 G HA3 -0.204 3.757 3.960 0.000 0.000 0.218 62 G C 0.557 175.426 174.900 -0.053 0.000 1.180 62 G CA 0.522 45.492 45.100 -0.216 0.000 0.774 62 G HN 0.201 nan 8.290 nan 0.000 0.562 71 D N -0.078 120.311 120.400 -0.020 0.000 2.117 71 D HA -0.128 4.512 4.640 0.000 0.000 0.198 71 D C 1.406 177.694 176.300 -0.020 0.000 0.982 71 D CA 1.418 55.405 54.000 -0.022 0.000 0.828 71 D CB -0.054 40.733 40.800 -0.021 0.000 0.967 71 D HN 0.645 nan 8.370 nan 0.000 0.464 72 K N 1.596 121.986 120.400 -0.017 0.000 2.034 72 K HA -0.173 4.148 4.320 0.000 0.000 0.214 72 K C 1.843 178.433 176.600 -0.017 0.000 1.051 72 K CA 1.954 58.232 56.287 -0.015 0.000 0.931 72 K CB -0.541 31.952 32.500 -0.012 0.000 0.715 72 K HN 0.026 nan 8.250 nan 0.000 0.446 73 A N 0.068 122.877 122.820 -0.018 0.000 1.969 73 A HA -0.003 4.317 4.320 0.000 0.000 0.218 73 A C 2.263 179.831 177.584 -0.027 0.000 1.169 73 A CA 1.453 53.477 52.037 -0.022 0.000 0.635 73 A CB -0.511 18.476 19.000 -0.022 0.000 0.810 73 A HN 0.383 nan 8.150 nan 0.000 0.445 74 I N -0.449 120.105 120.570 -0.027 0.000 2.286 74 I HA -0.207 3.963 4.170 0.000 0.000 0.245 74 I C 2.356 178.457 176.117 -0.027 0.000 1.104 74 I CA 1.598 62.880 61.300 -0.030 0.000 1.397 74 I CB -0.241 37.740 38.000 -0.033 0.000 1.072 74 I HN 0.436 nan 8.210 nan 0.000 0.417 75 D N 1.110 121.496 120.400 -0.023 0.000 2.104 75 D HA -0.229 4.411 4.640 0.000 0.000 0.194 75 D C 1.737 178.028 176.300 -0.015 0.000 0.994 75 D CA 1.737 55.727 54.000 -0.017 0.000 0.830 75 D CB -0.160 40.631 40.800 -0.015 0.000 0.959 75 D HN 0.415 nan 8.370 nan 0.000 0.452 76 N N -0.888 117.802 118.700 -0.018 0.000 2.149 76 N HA -0.122 4.618 4.740 0.000 0.000 0.188 76 N C 1.747 177.241 175.510 -0.027 0.000 1.019 76 N CA 1.642 54.681 53.050 -0.019 0.000 0.857 76 N CB 0.043 38.519 38.487 -0.019 0.000 0.997 76 N HN 0.144 nan 8.380 nan 0.000 0.426 77 T N 0.026 114.558 114.554 -0.036 0.000 2.777 77 T HA -0.057 4.293 4.350 0.000 0.000 0.266 77 T C 2.083 176.761 174.700 -0.036 0.000 1.040 77 T CA 0.728 62.796 62.100 -0.054 0.000 1.141 77 T CB -0.189 68.644 68.868 -0.059 0.000 0.868 77 T HN -0.003 nan 8.240 nan 0.000 0.444 78 V N 1.434 121.340 119.914 -0.013 0.000 2.307 78 V HA -0.124 3.996 4.120 0.000 0.000 0.245 78 V C 2.663 178.777 176.094 0.032 0.000 1.045 78 V CA 1.462 63.775 62.300 0.021 0.000 1.024 78 V CB -0.533 31.301 31.823 0.018 0.000 0.651 78 V HN 0.358 nan 8.190 nan 0.000 0.449 79 R N -0.077 120.431 120.500 0.013 0.000 2.094 79 R HA -0.196 4.144 4.340 0.000 0.000 0.239 79 R C 2.549 178.854 176.300 0.009 0.000 1.137 79 R CA 1.948 58.056 56.100 0.012 0.000 0.943 79 R CB -0.413 29.889 30.300 0.003 0.000 0.850 79 R HN 0.457 nan 8.270 nan 0.000 0.433 80 R N -0.008 120.488 120.500 -0.007 0.000 2.075 80 R HA -0.045 4.295 4.340 0.000 0.000 0.232 80 R C 2.352 178.646 176.300 -0.009 0.000 1.126 80 R CA 1.260 57.352 56.100 -0.012 0.000 0.963 80 R CB -0.334 29.946 30.300 -0.034 0.000 0.858 80 R HN 0.227 nan 8.270 nan 0.000 0.435 81 A N 1.481 124.288 122.820 -0.021 0.000 1.972 81 A HA -0.180 4.140 4.320 0.000 0.000 0.219 81 A C 1.651 179.271 177.584 0.059 0.000 1.169 81 A CA 1.469 53.506 52.037 0.001 0.000 0.635 81 A CB -0.420 18.580 19.000 0.001 0.000 0.810 81 A HN 0.256 nan 8.150 nan 0.000 0.446 82 N N 0.062 118.799 118.700 0.061 0.000 2.188 82 N HA -0.129 4.611 4.740 0.000 0.000 0.184 82 N C 1.929 177.457 175.510 0.031 0.000 1.018 82 N CA 2.048 55.130 53.050 0.053 0.000 0.858 82 N CB -0.857 37.655 38.487 0.042 0.000 0.989 82 N HN 0.707 nan 8.380 nan 0.000 0.426 83 T N -1.560 113.011 114.554 0.029 0.000 2.977 83 T HA 0.023 4.373 4.350 0.000 0.000 0.271 83 T C 1.888 176.611 174.700 0.038 0.000 1.105 83 T CA 0.682 62.799 62.100 0.027 0.000 1.116 83 T CB -0.196 68.687 68.868 0.026 0.000 0.878 83 T HN 0.154 nan 8.240 nan 0.000 0.509 84 I N 1.624 122.225 120.570 0.052 0.000 2.729 84 I HA 0.011 4.181 4.170 0.000 0.000 0.256 84 I C 2.964 179.119 176.117 0.063 0.000 1.115 84 I CA 1.206 62.549 61.300 0.072 0.000 1.446 84 I CB -0.271 37.796 38.000 0.112 0.000 1.176 84 I HN 0.363 nan 8.210 nan 0.000 0.446 85 T N -1.081 113.510 114.554 0.061 0.000 2.995 85 T HA -0.185 4.165 4.350 0.000 0.000 0.269 85 T C 1.685 176.387 174.700 0.004 0.000 1.091 85 T CA 0.917 63.045 62.100 0.047 0.000 1.128 85 T CB -0.351 68.558 68.868 0.068 0.000 0.891 85 T HN 0.512 nan 8.240 nan 0.000 0.492 86 Q N 0.926 120.725 119.800 -0.002 0.000 2.435 86 Q HA 0.108 4.448 4.340 0.000 0.000 0.207 86 Q C 1.911 177.909 176.000 -0.003 0.000 0.956 86 Q CA 0.537 56.329 55.803 -0.019 0.000 0.917 86 Q CB -0.309 28.417 28.738 -0.021 0.000 0.997 86 Q HN 0.413 nan 8.270 nan 0.000 0.497 87 K N 0.373 120.781 120.400 0.013 0.000 2.442 87 K HA -0.076 4.244 4.320 0.000 0.000 0.198 87 K C -0.013 176.597 176.600 0.018 0.000 1.042 87 K CA 0.923 57.221 56.287 0.018 0.000 0.958 87 K CB 0.332 32.849 32.500 0.028 0.000 0.766 87 K HN 0.307 nan 8.250 nan 0.000 0.474 88 D N -0.741 119.668 120.400 0.015 0.000 2.535 88 D HA 0.112 4.752 4.640 0.000 0.000 0.229 88 D C 0.658 176.957 176.300 -0.001 0.000 1.238 88 D CA 0.154 54.164 54.000 0.017 0.000 0.824 88 D CB 1.027 41.848 40.800 0.034 0.000 1.045 88 D HN 0.218 nan 8.370 nan 0.000 0.500 89 G N 1.103 109.893 108.800 -0.016 0.000 2.155 89 G HA2 -0.261 3.700 3.960 0.000 0.000 0.257 89 G HA3 -0.261 3.700 3.960 0.000 0.000 0.257 89 G C 0.172 175.028 174.900 -0.073 0.000 0.983 89 G CA -0.090 44.989 45.100 -0.035 0.000 0.676 89 G HN 0.296 nan 8.290 nan 0.000 0.528 90 I N 0.368 120.879 120.570 -0.098 0.000 2.377 90 I HA 0.663 4.833 4.170 0.000 0.000 0.293 90 I C 0.583 176.531 176.117 -0.281 0.000 0.987 90 I CA -0.907 60.267 61.300 -0.209 0.000 1.185 90 I CB 1.514 39.405 38.000 -0.183 0.000 1.341 90 I HN 0.489 nan 8.210 nan 0.000 0.455 91 R N 5.324 125.562 120.500 -0.437 0.000 2.603 91 R HA 0.402 4.742 4.340 0.000 0.000 0.280 91 R C -2.224 173.835 176.300 -0.403 0.000 1.185 91 R CA -0.561 55.322 56.100 -0.362 0.000 1.039 91 R CB 0.465 30.681 30.300 -0.140 0.000 1.247 91 R HN 0.172 nan 8.270 nan 0.000 0.413 92 F N 1.988 121.943 119.950 0.008 0.000 2.412 92 F HA 0.281 4.808 4.527 0.000 0.000 0.348 92 F C 0.938 176.725 175.800 -0.022 0.000 1.102 92 F CA -0.453 57.542 58.000 -0.009 0.000 1.196 92 F CB 0.854 39.846 39.000 -0.012 0.000 1.144 92 F HN 0.297 nan 8.300 nan 0.000 0.541 93 E N 2.223 122.500 120.200 0.127 0.000 2.290 93 E HA 0.017 4.367 4.350 0.000 0.000 0.277 93 E C 1.169 177.798 176.600 0.049 0.000 1.035 93 E CA -0.007 56.429 56.400 0.059 0.000 0.873 93 E CB 1.594 31.310 29.700 0.026 0.000 1.029 93 E HN 0.642 nan 8.360 nan 0.000 0.419 94 V N 4.298 124.231 119.914 0.031 0.000 2.250 94 V HA -0.353 3.767 4.120 0.000 0.000 0.253 94 V C 1.782 177.868 176.094 -0.015 0.000 1.065 94 V CA 2.713 65.018 62.300 0.009 0.000 1.039 94 V CB -0.145 31.680 31.823 0.003 0.000 0.647 94 V HN 0.752 nan 8.190 nan 0.000 0.446 95 D N -0.146 120.246 120.400 -0.014 0.000 2.355 95 D HA -0.209 4.431 4.640 0.000 0.000 0.192 95 D C 1.177 177.451 176.300 -0.043 0.000 1.014 95 D CA 2.015 56.000 54.000 -0.025 0.000 0.862 95 D CB -0.541 40.248 40.800 -0.017 0.000 0.986 95 D HN 0.704 nan 8.370 nan 0.000 0.456 100 R N 1.261 121.621 120.500 -0.234 0.000 2.091 100 R HA 0.034 4.374 4.340 0.000 0.000 0.238 100 R C 1.675 177.813 176.300 -0.270 0.000 1.136 100 R CA 2.444 58.349 56.100 -0.324 0.000 0.959 100 R CB -0.906 29.037 30.300 -0.595 0.000 0.856 100 R HN 0.635 nan 8.270 nan 0.000 0.437 101 I N 0.106 120.528 120.570 -0.246 0.000 2.208 101 I HA -0.303 3.867 4.170 0.000 0.000 0.245 101 I C 2.430 178.488 176.117 -0.098 0.000 1.097 101 I CA 1.559 62.775 61.300 -0.140 0.000 1.363 101 I CB -0.256 37.678 38.000 -0.109 0.000 1.051 101 I HN 0.176 nan 8.210 nan 0.000 0.413 102 R N 0.095 120.535 120.500 -0.099 0.000 2.081 102 R HA -0.235 4.105 4.340 0.000 0.000 0.235 102 R C 2.326 178.577 176.300 -0.082 0.000 1.131 102 R CA 1.560 57.614 56.100 -0.077 0.000 0.960 102 R CB -0.438 29.821 30.300 -0.068 0.000 0.856 102 R HN 0.480 nan 8.270 nan 0.000 0.436 103 Q N 0.722 120.462 119.800 -0.100 0.000 2.096 103 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 103 Q C 2.072 177.995 176.000 -0.128 0.000 0.982 103 Q CA 1.651 57.390 55.803 -0.106 0.000 0.850 103 Q CB 0.078 28.749 28.738 -0.112 0.000 0.901 103 Q HN 0.196 nan 8.270 nan 0.000 0.422 104 V N 1.093 120.936 119.914 -0.119 0.000 2.295 104 V HA -0.273 3.847 4.120 0.000 0.000 0.246 104 V C 2.586 178.610 176.094 -0.117 0.000 1.049 104 V CA 2.157 64.385 62.300 -0.120 0.000 1.024 104 V CB -0.693 31.119 31.823 -0.017 0.000 0.648 104 V HN 0.407 nan 8.190 nan 0.000 0.447 105 R N -0.292 120.163 120.500 -0.074 0.000 2.091 105 R HA -0.235 4.105 4.340 0.000 0.000 0.238 105 R C 2.339 178.601 176.300 -0.064 0.000 1.136 105 R CA 2.205 58.272 56.100 -0.055 0.000 0.959 105 R CB -0.235 30.040 30.300 -0.042 0.000 0.856 105 R HN 0.654 nan 8.270 nan 0.000 0.437 106 E N 0.356 120.509 120.200 -0.078 0.000 2.007 106 E HA -0.258 4.092 4.350 0.000 0.000 0.194 106 E C 2.030 178.576 176.600 -0.089 0.000 0.999 106 E CA 1.759 58.117 56.400 -0.070 0.000 0.811 106 E CB -0.080 29.581 29.700 -0.065 0.000 0.762 106 E HN 0.549 nan 8.360 nan 0.000 0.450 107 Q N -0.702 118.994 119.800 -0.173 0.000 2.364 107 Q HA -0.055 4.285 4.340 0.000 0.000 0.207 107 Q C 1.217 177.054 176.000 -0.272 0.000 0.970 107 Q CA 1.230 56.876 55.803 -0.261 0.000 0.888 107 Q CB 0.316 28.767 28.738 -0.478 0.000 0.951 107 Q HN 0.440 nan 8.270 nan 0.000 0.469 108 G N 0.325 109.005 108.800 -0.201 0.000 2.194 108 G HA2 -0.293 3.667 3.960 0.000 0.000 0.236 108 G HA3 -0.293 3.667 3.960 0.000 0.000 0.236 108 G C -0.061 174.902 174.900 0.105 0.000 0.987 108 G CA 0.314 45.419 45.100 0.009 0.000 0.635 108 G HN 0.649 nan 8.290 nan 0.000 0.520 109 Y N -2.679 117.648 120.300 0.046 0.000 2.725 109 Y HA 0.827 5.377 4.550 0.000 0.000 0.333 109 Y C -0.322 175.632 175.900 0.090 0.000 1.242 109 Y CA -1.340 56.791 58.100 0.051 0.000 1.059 109 Y CB 0.580 39.062 38.460 0.037 0.000 1.306 109 Y HN 1.135 nan 8.280 nan 0.000 0.454 110 A N 1.052 124.054 122.820 0.304 0.000 2.498 110 A HA 0.921 5.241 4.320 0.000 0.000 0.298 110 A C -0.942 176.849 177.584 0.345 0.000 1.075 110 A CA -0.160 52.052 52.037 0.292 0.000 0.714 110 A CB 1.493 20.646 19.000 0.255 0.000 1.299 110 A HN 1.571 nan 8.150 nan 0.000 0.407 111 S N -0.337 115.594 115.700 0.384 0.000 2.618 111 S HA 0.959 5.429 4.470 0.000 0.000 0.277 111 S C -0.607 174.189 174.600 0.327 0.000 1.138 111 S CA -0.165 58.234 58.200 0.331 0.000 0.844 111 S CB 1.721 65.206 63.200 0.475 0.000 1.127 111 S HN 2.481 nan 8.310 nan 0.000 0.474 112 A N 0.589 123.542 122.820 0.221 0.000 2.589 112 A HA 0.756 5.076 4.320 0.000 0.000 0.296 112 A C -1.401 176.265 177.584 0.137 0.000 1.062 112 A CA -0.731 51.430 52.037 0.207 0.000 0.686 112 A CB 1.384 20.380 19.000 -0.008 0.000 1.282 112 A HN 0.804 nan 8.150 nan 0.000 0.404 113 E N 1.114 121.389 120.200 0.124 0.000 2.187 113 E HA 0.521 4.871 4.350 0.000 0.000 0.268 113 E C -0.698 175.942 176.600 0.067 0.000 0.896 113 E CA -0.875 55.511 56.400 -0.022 0.000 0.766 113 E CB 0.827 30.484 29.700 -0.072 0.000 1.142 113 E HN 0.728 nan 8.360 nan 0.000 0.408 114 H N 0.546 119.718 119.070 0.171 0.000 3.047 114 H HA -0.188 4.368 4.556 0.000 0.000 0.263 114 H C -0.445 174.977 175.328 0.157 0.000 1.168 114 H CA 0.978 57.130 56.048 0.173 0.000 1.152 114 H CB -1.603 28.245 29.762 0.143 0.000 1.278 114 H HN 0.458 nan 8.280 nan 0.000 0.339 115 I N 1.564 122.251 120.570 0.194 0.000 2.500 115 I HA 0.144 4.314 4.170 0.000 0.000 0.286 115 I C -1.495 174.557 176.117 -0.108 0.000 1.063 115 I CA -1.604 59.744 61.300 0.080 0.000 1.062 115 I CB 2.595 40.704 38.000 0.182 0.000 1.223 115 I HN -0.237 nan 8.210 nan 0.000 0.435 116 P HA 0.094 nan 4.420 nan 0.000 0.236 116 P C -0.244 176.757 177.300 -0.498 0.000 1.177 116 P CA 0.797 63.594 63.100 -0.505 0.000 0.773 116 P CB 0.148 31.269 31.700 -0.964 0.000 0.878 117 F N -0.587 119.489 119.950 0.210 0.000 2.529 117 F HA 0.244 4.771 4.527 0.000 0.000 0.320 117 F C 0.342 176.311 175.800 0.281 0.000 1.118 117 F CA -1.837 56.310 58.000 0.245 0.000 0.915 117 F CB 1.372 40.560 39.000 0.313 0.000 1.161 117 F HN -0.447 nan 8.300 nan 0.000 0.445 118 V N 3.112 123.293 119.914 0.445 0.000 2.584 118 V HA 0.302 4.422 4.120 0.000 0.000 0.303 118 V C 1.014 177.338 176.094 0.384 0.000 1.035 118 V CA 1.579 64.102 62.300 0.372 0.000 1.172 118 V CB 0.087 32.010 31.823 0.167 0.000 0.896 118 V HN 1.123 nan 8.190 nan 0.000 0.486 119 G N 3.574 112.705 108.800 0.552 0.000 2.176 119 G HA2 -0.122 3.838 3.960 0.000 0.000 0.232 119 G HA3 -0.122 3.838 3.960 0.000 0.000 0.232 119 G C 0.427 175.402 174.900 0.126 0.000 0.986 119 G CA -0.168 45.102 45.100 0.283 0.000 0.643 119 G HN 1.342 nan 8.290 nan 0.000 0.522 120 G N -0.539 108.383 108.800 0.203 0.000 2.434 120 G HA2 0.803 4.763 3.960 0.000 0.000 0.330 120 G HA3 0.803 4.763 3.960 0.000 0.000 0.330 120 G C 0.076 175.068 174.900 0.152 0.000 1.155 120 G CA -0.007 45.210 45.100 0.195 0.000 0.917 120 G HN 1.354 nan 8.290 nan 0.000 0.493 121 G N -0.759 108.164 108.800 0.205 0.000 2.682 121 G HA2 0.733 4.693 3.960 0.000 0.000 0.300 121 G HA3 0.733 4.693 3.960 0.000 0.000 0.300 121 G C -0.663 174.399 174.900 0.270 0.000 1.391 121 G CA -0.055 45.150 45.100 0.176 0.000 0.990 121 G HN 1.134 nan 8.290 nan 0.000 0.501 122 T N -1.428 113.250 114.554 0.206 0.000 2.900 122 T HA 0.779 5.129 4.350 0.000 0.000 0.303 122 T C -0.887 173.899 174.700 0.143 0.000 1.142 122 T CA -0.718 61.480 62.100 0.164 0.000 1.007 122 T CB 1.781 70.686 68.868 0.062 0.000 1.156 122 T HN 0.580 nan 8.240 nan 0.000 0.490 123 I N 1.487 122.121 120.570 0.107 0.000 2.656 123 I HA 0.682 4.852 4.170 0.000 0.000 0.292 123 I C -0.205 175.943 176.117 0.051 0.000 1.144 123 I CA -0.892 60.461 61.300 0.088 0.000 1.038 123 I CB 2.206 40.216 38.000 0.018 0.000 1.244 123 I HN 1.234 nan 8.210 nan 0.000 0.420 124 C N 3.996 123.340 119.300 0.073 0.000 3.241 124 C HA 0.936 5.396 4.460 0.000 0.000 0.312 124 C C -0.725 174.322 174.990 0.095 0.000 1.350 124 C CA -0.645 58.405 59.018 0.053 0.000 1.415 124 C CB 1.239 28.991 27.740 0.021 0.000 1.770 124 C HN 0.752 nan 8.230 nan 0.000 0.466 125 V N -0.539 119.414 119.914 0.066 0.000 3.130 125 V HA 0.808 4.928 4.120 0.000 0.000 0.310 125 V C -0.873 175.249 176.094 0.047 0.000 1.158 125 V CA -0.744 61.605 62.300 0.082 0.000 1.029 125 V CB 1.476 33.341 31.823 0.070 0.000 1.057 125 V HN 1.159 nan 8.190 nan 0.000 0.436 126 L N 2.515 123.765 121.223 0.045 0.000 2.290 126 L HA 0.520 4.860 4.340 0.000 0.000 0.284 126 L C -0.095 176.786 176.870 0.018 0.000 1.078 126 L CA 0.018 54.871 54.840 0.021 0.000 0.815 126 L CB 0.501 42.569 42.059 0.017 0.000 1.162 126 L HN 0.683 nan 8.230 nan 0.000 0.435 127 L N 6.325 127.553 121.223 0.007 0.000 2.467 127 L HA 0.283 4.623 4.340 0.000 0.000 0.270 127 L C -1.637 175.235 176.870 0.004 0.000 1.205 127 L CA -1.631 53.214 54.840 0.008 0.000 0.828 127 L CB -0.076 41.986 42.059 0.005 0.000 1.101 127 L HN 0.566 nan 8.230 nan 0.000 0.479 131 I N 1.757 122.077 120.570 -0.416 0.000 2.439 131 I HA 0.411 4.581 4.170 0.000 0.000 0.285 131 I C 0.215 176.005 176.117 -0.545 0.000 1.021 131 I CA -0.478 60.403 61.300 -0.699 0.000 1.091 131 I CB 1.753 39.351 38.000 -0.670 0.000 1.242 131 I HN 0.983 nan 8.210 nan 0.000 0.439 132 Q N 4.298 123.682 119.800 -0.694 0.000 2.463 132 Q HA -0.249 4.091 4.340 0.000 0.000 0.299 132 Q C 1.150 176.665 176.000 -0.809 0.000 1.353 132 Q CA 0.816 55.955 55.803 -1.106 0.000 0.828 132 Q CB -1.060 27.304 28.738 -0.622 0.000 1.157 132 Q HN 1.230 nan 8.270 nan 0.000 0.436 133 G N -1.297 107.253 108.800 -0.417 0.000 2.302 133 G HA2 -0.362 3.598 3.960 0.000 0.000 0.263 133 G HA3 -0.362 3.598 3.960 0.000 0.000 0.263 133 G C 0.095 174.935 174.900 -0.099 0.000 0.995 133 G CA 0.741 45.794 45.100 -0.078 0.000 0.622 133 G HN 0.324 nan 8.290 nan 0.000 0.538 134 Q N 1.433 121.136 119.800 -0.162 0.000 2.293 134 Q HA 0.458 4.798 4.340 0.000 0.000 0.251 134 Q C -1.846 174.080 176.000 -0.123 0.000 0.930 134 Q CA -2.232 53.498 55.803 -0.122 0.000 0.893 134 Q CB 1.279 29.941 28.738 -0.127 0.000 1.215 134 Q HN 0.383 nan 8.270 nan 0.000 0.425 135 P HA 0.146 nan 4.420 nan 0.000 0.272 135 P C -0.742 176.506 177.300 -0.086 0.000 1.230 135 P CA -0.166 62.887 63.100 -0.078 0.000 0.788 135 P CB 0.877 32.545 31.700 -0.054 0.000 0.949 136 V N 0.378 120.248 119.914 -0.073 0.000 2.876 136 V HA 0.582 4.702 4.120 0.000 0.000 0.312 136 V C 0.384 176.455 176.094 -0.038 0.000 1.085 136 V CA -0.401 61.859 62.300 -0.066 0.000 0.945 136 V CB 1.904 33.682 31.823 -0.075 0.000 1.017 136 V HN 0.686 nan 8.190 nan 0.000 0.428 140 L N -1.584 119.643 121.223 0.007 0.000 2.354 140 L HA 1.063 5.403 4.340 0.000 0.000 0.264 140 L C 0.132 177.057 176.870 0.091 0.000 1.008 140 L CA -0.910 53.936 54.840 0.010 0.000 0.819 140 L CB 2.022 44.024 42.059 -0.094 0.000 1.339 140 L HN 1.242 nan 8.230 nan 0.000 0.420 141 G N -0.899 108.006 108.800 0.176 0.000 2.667 141 G HA2 0.823 4.783 3.960 0.000 0.000 0.298 141 G HA3 0.823 4.783 3.960 0.000 0.000 0.298 141 G C -0.917 174.243 174.900 0.434 0.000 1.377 141 G CA -0.249 45.096 45.100 0.408 0.000 0.964 141 G HN 1.126 nan 8.290 nan 0.000 0.493 142 G N -0.906 108.063 108.800 0.283 0.000 2.494 142 G HA2 0.711 4.671 3.960 0.000 0.000 0.308 142 G HA3 0.711 4.671 3.960 0.000 0.000 0.308 142 G C -0.637 174.128 174.900 -0.226 0.000 1.263 142 G CA 0.249 45.310 45.100 -0.065 0.000 0.840 142 G HN 1.598 nan 8.290 nan 0.000 0.479 143 A N -0.344 122.359 122.820 -0.194 0.000 2.440 143 A HA 0.506 4.826 4.320 0.000 0.000 0.251 143 A C 1.539 179.082 177.584 -0.068 0.000 1.089 143 A CA 0.018 51.960 52.037 -0.157 0.000 0.779 143 A CB 0.630 19.554 19.000 -0.127 0.000 1.022 143 A HN 1.477 nan 8.150 nan 0.000 0.492 144 L N 1.732 122.927 121.223 -0.046 0.000 2.043 144 L HA -0.184 4.156 4.340 0.000 0.000 0.212 144 L C 1.598 178.454 176.870 -0.022 0.000 1.075 144 L CA 2.508 57.328 54.840 -0.033 0.000 0.752 144 L CB -0.668 41.338 42.059 -0.087 0.000 0.891 144 L HN 0.797 nan 8.230 nan 0.000 0.432 145 D N -0.954 119.430 120.400 -0.027 0.000 2.144 145 D HA -0.196 4.445 4.640 0.000 0.000 0.199 145 D C 2.360 178.633 176.300 -0.044 0.000 0.984 145 D CA 1.119 55.101 54.000 -0.030 0.000 0.834 145 D CB -0.100 40.684 40.800 -0.027 0.000 0.955 145 D HN 0.318 nan 8.370 nan 0.000 0.465 146 R N 0.036 120.504 120.500 -0.053 0.000 2.115 146 R HA -0.065 4.275 4.340 0.000 0.000 0.230 146 R C 2.021 178.288 176.300 -0.056 0.000 1.111 146 R CA 0.632 56.690 56.100 -0.069 0.000 0.976 146 R CB 0.050 30.288 30.300 -0.103 0.000 0.870 146 R HN 0.087 nan 8.270 nan 0.000 0.445 147 I N 0.987 121.571 120.570 0.022 0.000 2.193 147 I HA -0.207 3.963 4.170 0.000 0.000 0.240 147 I C 1.990 178.124 176.117 0.029 0.000 1.084 147 I CA 1.473 62.824 61.300 0.086 0.000 1.365 147 I CB -0.961 37.143 38.000 0.172 0.000 1.064 147 I HN 0.141 nan 8.210 nan 0.000 0.410 148 K N 0.627 121.039 120.400 0.020 0.000 2.103 148 K HA -0.239 4.081 4.320 0.000 0.000 0.207 148 K C 1.961 178.541 176.600 -0.033 0.000 1.048 148 K CA 1.753 58.038 56.287 -0.003 0.000 0.930 148 K CB -0.141 32.338 32.500 -0.034 0.000 0.716 148 K HN 0.495 nan 8.250 nan 0.000 0.444 149 Q N -0.238 119.517 119.800 -0.076 0.000 2.425 149 Q HA 0.022 4.362 4.340 0.000 0.000 0.204 149 Q C 0.730 176.635 176.000 -0.158 0.000 0.933 149 Q CA 0.943 56.691 55.803 -0.091 0.000 0.939 149 Q CB 0.384 29.076 28.738 -0.076 0.000 1.044 149 Q HN 0.088 nan 8.270 nan 0.000 0.513 150 N N -0.598 117.921 118.700 -0.302 0.000 2.200 150 N HA 0.026 4.766 4.740 0.000 0.000 0.224 150 N C 0.008 175.217 175.510 -0.502 0.000 1.179 150 N CA -0.123 52.599 53.050 -0.546 0.000 0.877 150 N CB 0.195 37.988 38.487 -1.157 0.000 1.072 150 N HN 0.244 nan 8.380 nan 0.000 0.519 151 Y N 2.602 122.708 120.300 -0.323 0.000 2.040 151 Y HA -0.294 4.256 4.550 0.000 0.000 0.275 151 Y C 1.742 177.577 175.900 -0.109 0.000 1.171 151 Y CA 2.020 60.021 58.100 -0.165 0.000 1.123 151 Y CB -0.011 38.397 38.460 -0.087 0.000 0.963 151 Y HN -0.003 nan 8.280 nan 0.000 0.493 152 D N -0.330 120.088 120.400 0.031 0.000 2.104 152 D HA -0.205 4.435 4.640 0.000 0.000 0.194 152 D C 2.322 178.568 176.300 -0.090 0.000 0.994 152 D CA 1.536 55.514 54.000 -0.038 0.000 0.830 152 D CB -0.467 40.352 40.800 0.032 0.000 0.959 152 D HN 0.364 nan 8.370 nan 0.000 0.452 153 R N -0.519 119.938 120.500 -0.070 0.000 2.073 153 R HA -0.167 4.173 4.340 0.000 0.000 0.234 153 R C 2.331 178.684 176.300 0.087 0.000 1.134 153 R CA 1.072 57.168 56.100 -0.007 0.000 0.952 153 R CB -0.174 30.126 30.300 0.000 0.000 0.850 153 R HN 0.184 nan 8.270 nan 0.000 0.433 154 Y N 0.573 120.804 120.300 -0.116 0.000 2.114 154 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 154 Y C 2.159 177.943 175.900 -0.194 0.000 1.143 154 Y CA 0.788 58.810 58.100 -0.130 0.000 1.135 154 Y CB -1.038 37.348 38.460 -0.124 0.000 0.980 154 Y HN 0.112 nan 8.280 nan 0.000 0.499 155 L N 0.640 121.767 121.223 -0.160 0.000 2.013 155 L HA -0.231 4.109 4.340 0.000 0.000 0.212 155 L C 2.354 179.118 176.870 -0.176 0.000 1.073 155 L CA 2.143 56.804 54.840 -0.298 0.000 0.753 155 L CB -0.961 40.763 42.059 -0.558 0.000 0.890 155 L HN 0.295 nan 8.230 nan 0.000 0.432 156 E N -0.606 119.521 120.200 -0.122 0.000 2.049 156 E HA -0.262 4.088 4.350 0.000 0.000 0.198 156 E C 2.259 178.835 176.600 -0.040 0.000 1.007 156 E CA 1.944 58.302 56.400 -0.070 0.000 0.809 156 E CB -0.276 29.401 29.700 -0.040 0.000 0.749 156 E HN 0.598 nan 8.360 nan 0.000 0.450 157 L N 0.523 121.735 121.223 -0.018 0.000 2.079 157 L HA -0.236 4.104 4.340 0.000 0.000 0.210 157 L C 2.614 179.469 176.870 -0.024 0.000 1.081 157 L CA 0.898 55.731 54.840 -0.012 0.000 0.752 157 L CB -0.412 41.646 42.059 -0.002 0.000 0.896 157 L HN 0.245 nan 8.230 nan 0.000 0.433 158 L N -0.715 120.483 121.223 -0.040 0.000 2.005 158 L HA -0.218 4.122 4.340 0.000 0.000 0.207 158 L C 2.508 179.368 176.870 -0.018 0.000 1.072 158 L CA 1.169 55.990 54.840 -0.032 0.000 0.744 158 L CB -0.490 41.545 42.059 -0.041 0.000 0.895 158 L HN 0.221 nan 8.230 nan 0.000 0.433 159 L N 0.094 121.299 121.223 -0.030 0.000 2.127 159 L HA -0.240 4.100 4.340 0.000 0.000 0.211 159 L C 2.276 179.146 176.870 0.000 0.000 1.089 159 L CA 1.627 56.462 54.840 -0.009 0.000 0.757 159 L CB -0.624 41.421 42.059 -0.023 0.000 0.899 159 L HN 0.444 nan 8.230 nan 0.000 0.434 160 N N 0.181 118.877 118.700 -0.006 0.000 2.354 160 N HA -0.092 4.648 4.740 0.000 0.000 0.179 160 N C 1.834 177.347 175.510 0.005 0.000 1.021 160 N CA 1.101 54.151 53.050 0.001 0.000 0.887 160 N CB -0.038 38.447 38.487 -0.002 0.000 0.974 160 N HN 0.142 nan 8.380 nan 0.000 0.437 161 G N 0.082 108.884 108.800 0.003 0.000 2.408 161 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 161 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 161 G C 1.499 176.408 174.900 0.014 0.000 1.150 161 G CA 0.911 46.016 45.100 0.008 0.000 0.776 161 G HN 0.224 nan 8.290 nan 0.000 0.542 162 V N 0.550 120.474 119.914 0.015 0.000 2.287 162 V HA -0.213 3.907 4.120 0.000 0.000 0.248 162 V C 3.041 179.147 176.094 0.020 0.000 1.053 162 V CA 1.950 64.262 62.300 0.020 0.000 1.027 162 V CB -0.401 31.437 31.823 0.025 0.000 0.646 162 V HN 0.291 nan 8.190 nan 0.000 0.447 163 Q N -0.199 119.612 119.800 0.017 0.000 2.096 163 Q HA -0.255 4.085 4.340 0.000 0.000 0.204 163 Q C 2.247 178.257 176.000 0.016 0.000 0.982 163 Q CA 1.729 57.542 55.803 0.016 0.000 0.850 163 Q CB -0.498 28.248 28.738 0.013 0.000 0.901 163 Q HN 0.714 nan 8.270 nan 0.000 0.422 164 Q N -0.222 119.588 119.800 0.016 0.000 2.291 164 Q HA -0.066 4.274 4.340 0.000 0.000 0.206 164 Q C 1.706 177.719 176.000 0.021 0.000 0.976 164 Q CA 0.717 56.530 55.803 0.017 0.000 0.875 164 Q CB 0.067 28.814 28.738 0.016 0.000 0.927 164 Q HN 0.328 nan 8.270 nan 0.000 0.450 165 L N -0.391 120.847 121.223 0.025 0.000 2.616 165 L HA 0.060 4.400 4.340 0.000 0.000 0.229 165 L C 1.562 178.451 176.870 0.031 0.000 1.110 165 L CA -0.010 54.849 54.840 0.032 0.000 0.884 165 L CB 0.086 42.168 42.059 0.038 0.000 1.115 165 L HN -0.032 nan 8.230 nan 0.000 0.481 166 K N 1.274 121.689 120.400 0.024 0.000 2.444 166 K HA -0.177 4.143 4.320 0.000 0.000 0.200 166 K C 1.579 178.192 176.600 0.022 0.000 1.045 166 K CA 0.973 57.274 56.287 0.022 0.000 0.934 166 K CB 0.007 32.517 32.500 0.018 0.000 0.756 166 K HN 0.423 nan 8.250 nan 0.000 0.477 167 K N -0.496 119.918 120.400 0.022 0.000 2.356 167 K HA 0.090 4.411 4.320 0.000 0.000 0.195 167 K C 0.375 176.991 176.600 0.027 0.000 1.037 167 K CA 0.221 56.519 56.287 0.018 0.000 1.014 167 K CB 0.447 32.953 32.500 0.010 0.000 0.815 167 K HN -0.176 nan 8.250 nan 0.000 0.507 168 S N 2.508 118.234 115.700 0.043 0.000 2.513 168 S HA 0.161 4.631 4.470 0.000 0.000 0.276 168 S C -0.377 174.274 174.600 0.086 0.000 1.254 168 S CA -0.657 57.584 58.200 0.068 0.000 1.053 168 S CB 1.069 64.320 63.200 0.085 0.000 0.958 168 S HN 0.128 nan 8.310 nan 0.000 0.491 169 D N 2.180 122.645 120.400 0.108 0.000 2.382 169 D HA 0.157 4.797 4.640 0.000 0.000 0.240 169 D C 0.197 176.604 176.300 0.178 0.000 1.146 169 D CA 0.281 54.356 54.000 0.126 0.000 0.897 169 D CB 0.707 41.586 40.800 0.132 0.000 1.197 169 D HN 0.378 nan 8.370 nan 0.000 0.432 170 S N 0.565 116.340 115.700 0.125 0.000 2.592 170 S HA 0.513 4.983 4.470 0.000 0.000 0.271 170 S C -0.036 174.679 174.600 0.193 0.000 1.326 170 S CA -0.543 57.705 58.200 0.080 0.000 1.024 170 S CB 0.301 63.507 63.200 0.011 0.000 0.921 170 S HN 0.408 nan 8.310 nan 0.000 0.527 171 F N -0.980 118.984 119.950 0.022 0.000 2.613 171 F HA 0.555 5.082 4.527 0.000 0.000 0.310 171 F C -0.827 174.987 175.800 0.024 0.000 1.085 171 F CA -1.095 56.929 58.000 0.040 0.000 0.945 171 F CB 1.227 40.250 39.000 0.038 0.000 1.298 171 F HN 0.588 nan 8.300 nan 0.000 0.455 172 H N 1.543 120.731 119.070 0.196 0.000 2.439 172 H HA 0.547 5.103 4.556 0.000 0.000 0.239 172 H C -0.866 174.565 175.328 0.172 0.000 1.432 172 H CA -0.113 55.997 56.048 0.103 0.000 1.373 172 H CB 0.361 30.154 29.762 0.050 0.000 1.463 172 H HN 0.713 nan 8.280 nan 0.000 0.530 173 Q N 0.000 120.005 119.800 0.341 0.000 2.315 173 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 173 Q CA 0.000 55.972 55.803 0.282 0.000 1.022 173 Q CB 0.000 28.895 28.738 0.262 0.000 1.108 173 Q HN 0.000 nan 8.270 nan 0.000 0.481