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 2wdi_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.214 176.300 -0.144 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.988 1 M CB 0.000 32.551 32.600 -0.082 0.000 1.302 2 K N 1.627 121.858 120.400 -0.282 0.000 2.761 2 K HA 0.312 4.632 4.320 0.000 0.000 0.257 2 K C -1.273 174.721 176.600 -1.010 0.000 1.053 2 K CA -0.231 55.758 56.287 -0.496 0.000 1.035 2 K CB 1.710 33.972 32.500 -0.397 0.000 1.267 2 K HN 0.565 nan 8.250 nan 0.000 0.505 3 T N 3.405 117.620 114.554 -0.564 0.000 4.104 3 T HA 0.034 4.384 4.350 0.000 0.000 0.285 3 T C 0.519 175.041 174.700 -0.297 0.000 1.346 3 T CA -0.265 61.574 62.100 -0.435 0.000 1.158 3 T CB -0.560 68.202 68.868 -0.178 0.000 1.290 3 T HN 0.375 nan 8.240 nan 0.000 0.975 4 Y N 0.065 120.365 120.300 -0.000 0.000 2.821 4 Y HA 0.062 4.612 4.550 0.000 0.000 0.300 4 Y C 1.346 177.249 175.900 0.005 0.000 1.162 4 Y CA -1.049 57.055 58.100 0.006 0.000 1.424 4 Y CB -1.935 36.533 38.460 0.013 0.000 0.972 4 Y HN 0.308 nan 8.280 nan 0.000 0.561 5 V N 4.686 124.700 119.914 0.167 0.000 2.752 5 V HA -0.029 4.091 4.120 0.000 0.000 0.306 5 V C -1.040 175.099 176.094 0.075 0.000 1.099 5 V CA -1.534 60.828 62.300 0.102 0.000 1.240 5 V CB 0.630 32.480 31.823 0.045 0.000 0.887 5 V HN 0.297 nan 8.190 nan 0.000 0.499 6 P HA 0.472 nan 4.420 nan 0.000 0.328 6 P C -1.361 175.962 177.300 0.040 0.000 1.305 6 P CA -0.628 62.505 63.100 0.055 0.000 0.745 6 P CB 1.042 32.778 31.700 0.059 0.000 1.462 7 K N -1.319 119.104 120.400 0.038 0.000 2.482 7 K HA 0.238 4.558 4.320 0.000 0.000 0.257 7 K C -0.424 176.199 176.600 0.038 0.000 0.969 7 K CA -0.774 55.532 56.287 0.033 0.000 0.842 7 K CB 1.506 34.022 32.500 0.028 0.000 1.359 7 K HN 0.281 nan 8.250 nan 0.000 0.441 8 Q N 1.713 121.536 119.800 0.037 0.000 3.186 8 Q HA -0.092 4.248 4.340 0.000 0.000 0.346 8 Q C 0.206 176.238 176.000 0.052 0.000 1.137 8 Q CA 0.075 55.905 55.803 0.046 0.000 1.199 8 Q CB -0.786 27.977 28.738 0.042 0.000 0.986 8 Q HN 0.241 nan 8.270 nan 0.000 0.426 9 V N 1.585 121.537 119.914 0.063 0.000 3.766 9 V HA 0.048 4.168 4.120 0.000 0.000 0.286 9 V C 0.403 176.544 176.094 0.078 0.000 1.055 9 V CA -0.144 62.196 62.300 0.068 0.000 1.060 9 V CB 0.945 32.814 31.823 0.077 0.000 1.210 9 V HN 0.606 nan 8.190 nan 0.000 0.457 10 E N 1.602 121.850 120.200 0.080 0.000 2.191 10 E HA 0.412 4.762 4.350 0.000 0.000 0.263 10 E C -2.571 174.096 176.600 0.112 0.000 0.881 10 E CA -2.484 53.967 56.400 0.084 0.000 0.757 10 E CB 1.164 30.901 29.700 0.062 0.000 1.147 10 E HN 0.483 nan 8.360 nan 0.000 0.414 11 P HA -0.078 nan 4.420 nan 0.000 0.253 11 P C -0.571 176.828 177.300 0.166 0.000 1.159 11 P CA 0.136 63.318 63.100 0.136 0.000 0.779 11 P CB 0.281 31.854 31.700 -0.211 0.000 0.745 12 R N 4.196 124.802 120.500 0.176 0.000 2.825 12 R HA 0.198 4.538 4.340 0.000 0.000 0.261 12 R C -0.211 176.204 176.300 0.192 0.000 1.341 12 R CA -0.521 55.689 56.100 0.183 0.000 1.353 12 R CB -0.406 29.981 30.300 0.145 0.000 1.191 12 R HN 0.330 nan 8.270 nan 0.000 0.590 13 W N 2.431 123.751 121.300 0.033 0.000 2.253 13 W HA 0.159 4.819 4.660 0.000 0.000 0.348 13 W C -0.027 176.512 176.519 0.033 0.000 1.267 13 W CA 0.242 57.607 57.345 0.034 0.000 1.298 13 W CB 0.352 29.780 29.460 -0.052 0.000 1.181 13 W HN 0.068 nan 8.180 nan 0.000 0.585 14 V N 4.046 124.104 119.914 0.240 0.000 2.971 14 V HA 0.389 4.509 4.120 0.000 0.000 0.309 14 V C -0.795 175.361 176.094 0.104 0.000 1.130 14 V CA -1.238 61.141 62.300 0.132 0.000 0.964 14 V CB 2.011 33.872 31.823 0.062 0.000 1.029 14 V HN 0.330 nan 8.190 nan 0.000 0.427 15 L N 4.648 125.904 121.223 0.054 0.000 2.330 15 L HA 0.800 5.140 4.340 0.000 0.000 0.271 15 L C -0.781 176.099 176.870 0.016 0.000 1.013 15 L CA -0.624 54.221 54.840 0.008 0.000 0.816 15 L CB 1.629 43.667 42.059 -0.034 0.000 1.287 15 L HN 0.832 nan 8.230 nan 0.000 0.435 16 I N 2.287 122.866 120.570 0.015 0.000 2.739 16 I HA 0.251 4.421 4.170 0.000 0.000 0.288 16 I C -2.152 173.981 176.117 0.026 0.000 1.582 16 I CA -0.140 61.170 61.300 0.017 0.000 1.035 16 I CB 2.082 40.087 38.000 0.008 0.000 1.432 16 I HN 0.646 nan 8.210 nan 0.000 0.444 17 D N 5.885 126.299 120.400 0.024 0.000 2.823 17 D HA 0.402 5.042 4.640 0.000 0.000 0.255 17 D C -0.228 176.086 176.300 0.024 0.000 1.257 17 D CA 0.060 54.078 54.000 0.030 0.000 0.803 17 D CB 1.373 42.196 40.800 0.037 0.000 1.384 17 D HN 0.618 nan 8.370 nan 0.000 0.541 18 A N 2.496 125.327 122.820 0.019 0.000 2.958 18 A HA 0.154 4.474 4.320 0.000 0.000 0.247 18 A C 1.609 179.204 177.584 0.019 0.000 1.679 18 A CA 0.159 52.205 52.037 0.016 0.000 1.345 18 A CB -0.688 18.318 19.000 0.011 0.000 1.013 18 A HN 0.588 nan 8.150 nan 0.000 0.641 19 E N -0.397 119.817 120.200 0.023 0.000 2.208 19 E HA -0.210 4.140 4.350 0.000 0.000 0.202 19 E C 1.262 177.875 176.600 0.021 0.000 1.014 19 E CA 1.559 57.974 56.400 0.025 0.000 0.819 19 E CB -0.341 29.375 29.700 0.026 0.000 0.735 19 E HN 0.427 nan 8.360 nan 0.000 0.469 20 G N 0.638 109.449 108.800 0.018 0.000 3.371 20 G HA2 0.044 4.004 3.960 0.000 0.000 0.248 20 G HA3 0.044 4.004 3.960 0.000 0.000 0.248 20 G C -0.117 174.792 174.900 0.014 0.000 1.161 20 G CA -0.518 44.591 45.100 0.015 0.000 0.796 20 G HN 0.098 nan 8.290 nan 0.000 0.539 21 K N 0.565 120.975 120.400 0.016 0.000 2.208 21 K HA 0.460 4.780 4.320 0.000 0.000 0.247 21 K C -0.068 176.543 176.600 0.017 0.000 0.953 21 K CA -0.554 55.742 56.287 0.014 0.000 0.837 21 K CB 1.226 33.733 32.500 0.011 0.000 1.131 21 K HN 0.035 nan 8.250 nan 0.000 0.431 22 T N 3.363 117.926 114.554 0.016 0.000 2.932 22 T HA 0.101 4.451 4.350 0.000 0.000 0.312 22 T C 0.462 175.176 174.700 0.023 0.000 1.071 22 T CA -0.450 61.663 62.100 0.020 0.000 1.128 22 T CB 0.078 68.956 68.868 0.016 0.000 0.984 22 T HN 0.502 nan 8.240 nan 0.000 0.549 23 L N -0.137 121.106 121.223 0.033 0.000 2.416 23 L HA 0.736 5.076 4.340 0.000 0.000 0.262 23 L C 1.286 178.176 176.870 0.035 0.000 1.093 23 L CA -0.379 54.484 54.840 0.039 0.000 0.801 23 L CB 0.178 42.273 42.059 0.060 0.000 1.191 23 L HN 0.798 nan 8.230 nan 0.000 0.459 24 G N 0.875 109.695 108.800 0.033 0.000 3.444 24 G HA2 -0.314 3.646 3.960 0.000 0.000 0.222 24 G HA3 -0.314 3.646 3.960 0.000 0.000 0.222 24 G C 1.330 176.236 174.900 0.010 0.000 1.358 24 G CA 0.440 45.555 45.100 0.025 0.000 0.880 24 G HN 0.682 nan 8.290 nan 0.000 0.555 25 R N 0.394 120.900 120.500 0.010 0.000 2.189 25 R HA 0.145 4.485 4.340 0.000 0.000 0.223 25 R C 2.527 178.826 176.300 -0.002 0.000 1.092 25 R CA 1.788 57.890 56.100 0.002 0.000 0.989 25 R CB -0.354 29.948 30.300 0.005 0.000 0.876 25 R HN 0.624 nan 8.270 nan 0.000 0.457 26 L N -0.761 120.464 121.223 0.002 0.000 2.276 26 L HA 0.259 4.599 4.340 0.000 0.000 0.194 26 L C 2.054 178.917 176.870 -0.012 0.000 1.099 26 L CA 1.525 56.363 54.840 -0.004 0.000 0.800 26 L CB -0.782 41.280 42.059 0.005 0.000 0.994 26 L HN -0.026 nan 8.230 nan 0.000 0.475 27 A N -1.031 121.789 122.820 -0.001 0.000 2.084 27 A HA -0.262 4.058 4.320 0.000 0.000 0.221 27 A C 2.333 179.907 177.584 -0.017 0.000 1.161 27 A CA 2.152 54.187 52.037 -0.004 0.000 0.653 27 A CB -1.478 17.535 19.000 0.022 0.000 0.802 27 A HN 0.605 nan 8.150 nan 0.000 0.457 28 T N -1.108 113.436 114.554 -0.016 0.000 2.849 28 T HA -0.141 4.209 4.350 0.000 0.000 0.270 28 T C 1.760 176.430 174.700 -0.050 0.000 1.066 28 T CA 2.060 64.144 62.100 -0.026 0.000 1.130 28 T CB -0.230 68.625 68.868 -0.022 0.000 0.864 28 T HN 0.688 nan 8.240 nan 0.000 0.481 29 K N -0.149 120.217 120.400 -0.057 0.000 2.313 29 K HA 0.339 4.659 4.320 0.000 0.000 0.197 29 K C 2.091 178.626 176.600 -0.109 0.000 1.061 29 K CA 0.329 56.564 56.287 -0.087 0.000 0.980 29 K CB 0.131 32.586 32.500 -0.076 0.000 0.888 29 K HN 0.311 nan 8.250 nan 0.000 0.502 30 I N 1.687 122.207 120.570 -0.082 0.000 2.657 30 I HA -0.253 3.917 4.170 0.000 0.000 0.261 30 I C 2.303 178.355 176.117 -0.107 0.000 1.212 30 I CA 0.874 62.119 61.300 -0.092 0.000 1.453 30 I CB -0.417 37.545 38.000 -0.064 0.000 1.092 30 I HN 0.155 nan 8.210 nan 0.000 0.452 31 A N 0.883 123.650 122.820 -0.088 0.000 1.850 31 A HA -0.100 4.220 4.320 0.000 0.000 0.212 31 A C 2.385 179.898 177.584 -0.119 0.000 1.208 31 A CA 1.729 53.719 52.037 -0.078 0.000 0.609 31 A CB -1.019 17.955 19.000 -0.043 0.000 0.860 31 A HN 0.298 nan 8.150 nan 0.000 0.448 32 T N 0.768 115.238 114.554 -0.140 0.000 2.653 32 T HA -0.191 4.159 4.350 0.000 0.000 0.268 32 T C 1.741 176.273 174.700 -0.280 0.000 1.035 32 T CA 1.870 63.852 62.100 -0.196 0.000 1.154 32 T CB -0.419 68.337 68.868 -0.188 0.000 0.862 32 T HN 0.188 nan 8.240 nan 0.000 0.441 33 L N 0.066 121.090 121.223 -0.331 0.000 2.093 33 L HA 0.052 4.392 4.340 0.000 0.000 0.208 33 L C 2.237 178.942 176.870 -0.274 0.000 1.085 33 L CA 0.856 55.409 54.840 -0.478 0.000 0.755 33 L CB -0.726 41.102 42.059 -0.384 0.000 0.904 33 L HN 0.167 nan 8.230 nan 0.000 0.435 34 L N -0.719 120.383 121.223 -0.202 0.000 2.042 34 L HA -0.129 4.211 4.340 0.000 0.000 0.210 34 L C 1.747 178.541 176.870 -0.126 0.000 1.076 34 L CA 1.447 56.182 54.840 -0.176 0.000 0.749 34 L CB -0.433 41.533 42.059 -0.156 0.000 0.893 34 L HN 0.196 nan 8.230 nan 0.000 0.432 35 R N -1.714 118.732 120.500 -0.090 0.000 2.517 35 R HA 0.444 4.784 4.340 0.000 0.000 0.250 35 R C 0.576 176.888 176.300 0.020 0.000 1.213 35 R CA 0.104 56.207 56.100 0.006 0.000 1.146 35 R CB -0.354 29.945 30.300 -0.002 0.000 1.279 35 R HN 0.160 nan 8.270 nan 0.000 0.597 36 G N 0.586 109.478 108.800 0.154 0.000 4.178 36 G HA2 0.060 4.020 3.960 0.000 0.000 0.287 36 G HA3 0.060 4.020 3.960 0.000 0.000 0.287 36 G C 0.443 175.235 174.900 -0.180 0.000 1.293 36 G CA -0.239 44.968 45.100 0.179 0.000 1.393 36 G HN 0.302 nan 8.290 nan 0.000 0.623 37 K N 0.634 120.819 120.400 -0.359 0.000 2.361 37 K HA 0.017 4.337 4.320 0.000 0.000 0.196 37 K C 2.078 178.530 176.600 -0.246 0.000 1.039 37 K CA 0.697 56.601 56.287 -0.638 0.000 1.001 37 K CB 0.130 32.293 32.500 -0.562 0.000 0.795 37 K HN 0.557 nan 8.250 nan 0.000 0.495 38 H N -1.285 117.634 119.070 -0.251 0.000 2.553 38 H HA 0.172 4.728 4.556 0.000 0.000 0.276 38 H C -0.232 175.034 175.328 -0.103 0.000 0.979 38 H CA -0.120 55.833 56.048 -0.158 0.000 1.268 38 H CB -0.385 29.311 29.762 -0.109 0.000 1.450 38 H HN -0.082 nan 8.280 nan 0.000 0.527 39 R N 2.829 123.086 120.500 -0.405 0.000 2.297 39 R HA 0.318 4.658 4.340 0.000 0.000 0.308 39 R C -2.077 174.165 176.300 -0.096 0.000 1.029 39 R CA -1.801 54.111 56.100 -0.313 0.000 0.929 39 R CB 0.110 30.192 30.300 -0.362 0.000 1.046 39 R HN -0.049 nan 8.270 nan 0.000 0.461 40 P HA -0.145 nan 4.420 nan 0.000 0.247 40 P C -0.689 176.644 177.300 0.056 0.000 1.215 40 P CA 0.731 63.833 63.100 0.002 0.000 0.752 40 P CB 0.231 31.923 31.700 -0.014 0.000 0.927 41 D N -1.443 119.008 120.400 0.085 0.000 2.213 41 D HA -0.064 4.576 4.640 0.000 0.000 0.205 41 D C 0.708 177.127 176.300 0.199 0.000 0.961 41 D CA 0.024 54.092 54.000 0.114 0.000 0.853 41 D CB -0.698 40.161 40.800 0.099 0.000 0.967 41 D HN 0.267 nan 8.370 nan 0.000 0.496 42 W N 2.150 123.438 121.300 -0.021 0.000 3.510 42 W HA -0.260 4.400 4.660 0.000 0.000 0.403 42 W C -0.827 175.686 176.519 -0.010 0.000 0.871 42 W CA 0.349 57.684 57.345 -0.016 0.000 0.544 42 W CB -0.248 29.194 29.460 -0.029 0.000 2.775 42 W HN -0.110 nan 8.180 nan 0.000 0.571 43 T N 7.119 121.593 114.554 -0.134 0.000 3.331 43 T HA 0.110 4.460 4.350 0.000 0.000 0.381 43 T C -1.048 173.299 174.700 -0.588 0.000 1.656 43 T CA -0.842 61.076 62.100 -0.304 0.000 1.453 43 T CB 0.773 69.584 68.868 -0.095 0.000 1.066 43 T HN 0.270 nan 8.240 nan 0.000 0.655 44 P HA -0.124 nan 4.420 nan 0.000 0.245 44 P C 0.308 177.319 177.300 -0.482 0.000 1.203 44 P CA 1.021 63.394 63.100 -1.210 0.000 0.754 44 P CB -0.300 30.682 31.700 -1.196 0.000 0.896 45 N N -2.500 116.005 118.700 -0.325 0.000 2.305 45 N HA 0.120 4.860 4.740 0.000 0.000 0.248 45 N C 0.461 175.907 175.510 -0.106 0.000 1.290 45 N CA -0.504 52.444 53.050 -0.171 0.000 0.873 45 N CB 0.449 38.853 38.487 -0.139 0.000 1.261 45 N HN -0.085 nan 8.380 nan 0.000 0.504 46 V N -0.947 118.908 119.914 -0.098 0.000 3.245 46 V HA 0.626 4.746 4.120 0.000 0.000 0.246 46 V C -0.061 176.029 176.094 -0.007 0.000 1.487 46 V CA 0.618 62.894 62.300 -0.039 0.000 1.154 46 V CB 0.156 31.964 31.823 -0.026 0.000 0.971 46 V HN 0.488 nan 8.190 nan 0.000 0.443 47 A N 1.502 124.329 122.820 0.011 0.000 3.040 47 A HA -0.099 4.221 4.320 0.000 0.000 0.279 47 A C -0.090 177.525 177.584 0.052 0.000 1.380 47 A CA 0.856 52.915 52.037 0.036 0.000 0.734 47 A CB -2.347 16.647 19.000 -0.011 0.000 1.061 47 A HN 1.300 nan 8.150 nan 0.000 0.446 48 M N -0.414 119.251 119.600 0.109 0.000 3.266 48 M HA 0.636 5.116 4.480 0.000 0.000 0.260 48 M C 0.459 176.843 176.300 0.140 0.000 1.319 48 M CA -0.449 54.921 55.300 0.118 0.000 1.412 48 M CB 0.099 32.770 32.600 0.120 0.000 1.113 48 M HN 1.277 nan 8.290 nan 0.000 0.588 49 G N -0.448 108.402 108.800 0.084 0.000 2.658 49 G HA2 0.629 4.589 3.960 0.000 0.000 0.292 49 G HA3 0.629 4.589 3.960 0.000 0.000 0.292 49 G C -1.448 173.468 174.900 0.027 0.000 1.320 49 G CA -0.837 44.306 45.100 0.071 0.000 0.933 49 G HN 0.414 nan 8.290 nan 0.000 0.476 50 D N 0.202 120.628 120.400 0.044 0.000 2.390 50 D HA 0.158 4.798 4.640 0.000 0.000 0.249 50 D C -0.394 175.828 176.300 -0.130 0.000 1.144 50 D CA 0.433 54.450 54.000 0.029 0.000 0.880 50 D CB 1.044 41.870 40.800 0.044 0.000 1.182 50 D HN 0.013 nan 8.370 nan 0.000 0.451 51 F N 1.614 121.275 119.950 -0.483 0.000 2.468 51 F HA 0.077 4.604 4.527 0.000 0.000 0.356 51 F C 0.627 176.095 175.800 -0.554 0.000 1.167 51 F CA -0.382 57.156 58.000 -0.771 0.000 1.135 51 F CB 0.296 38.229 39.000 -1.778 0.000 1.197 51 F HN -0.055 nan 8.300 nan 0.000 0.569 52 V N 5.283 125.062 119.914 -0.224 0.000 2.432 52 V HA 0.300 4.420 4.120 0.000 0.000 0.275 52 V C -0.141 175.934 176.094 -0.032 0.000 1.043 52 V CA -0.622 61.615 62.300 -0.104 0.000 0.925 52 V CB 1.518 33.271 31.823 -0.117 0.000 0.985 52 V HN 0.344 nan 8.190 nan 0.000 0.466 53 V N 6.474 126.439 119.914 0.085 0.000 2.326 53 V HA 0.365 4.485 4.120 0.000 0.000 0.281 53 V C -0.059 176.120 176.094 0.142 0.000 1.015 53 V CA -0.555 61.869 62.300 0.207 0.000 0.823 53 V CB 1.573 33.623 31.823 0.379 0.000 1.009 53 V HN 0.579 nan 8.190 nan 0.000 0.436 54 V N 5.815 125.805 119.914 0.125 0.000 2.481 54 V HA 0.493 4.613 4.120 0.000 0.000 0.286 54 V C 0.152 176.355 176.094 0.182 0.000 1.042 54 V CA -0.289 62.070 62.300 0.098 0.000 0.928 54 V CB 1.912 33.761 31.823 0.044 0.000 0.986 54 V HN 0.583 nan 8.190 nan 0.000 0.462 55 V N 4.613 124.610 119.914 0.139 0.000 3.096 55 V HA 0.495 4.615 4.120 0.000 0.000 0.319 55 V C 0.575 176.738 176.094 0.116 0.000 1.103 55 V CA -0.711 61.688 62.300 0.164 0.000 1.016 55 V CB 1.722 33.613 31.823 0.114 0.000 1.090 55 V HN 1.110 nan 8.190 nan 0.000 0.449 56 N N 1.616 120.384 118.700 0.113 0.000 2.629 56 N HA -0.201 4.539 4.740 0.000 0.000 0.278 56 N C 0.436 175.989 175.510 0.070 0.000 1.102 56 N CA 0.300 53.398 53.050 0.079 0.000 0.759 56 N CB -0.198 38.323 38.487 0.056 0.000 0.911 56 N HN 0.954 nan 8.380 nan 0.000 0.553 57 A N 2.933 125.800 122.820 0.079 0.000 3.155 57 A HA 0.035 4.355 4.320 0.000 0.000 0.161 57 A C 0.882 178.493 177.584 0.044 0.000 1.282 57 A CA 1.152 53.224 52.037 0.059 0.000 1.112 57 A CB -0.373 18.661 19.000 0.056 0.000 1.427 57 A HN 0.898 nan 8.150 nan 0.000 0.696 58 D N -2.018 118.404 120.400 0.037 0.000 3.801 58 D HA -0.351 4.289 4.640 0.000 0.000 0.257 58 D C 0.223 176.539 176.300 0.026 0.000 2.102 58 D CA 1.553 55.569 54.000 0.027 0.000 1.019 58 D CB -0.499 40.314 40.800 0.021 0.000 0.901 58 D HN 0.739 nan 8.370 nan 0.000 1.042 59 K N -1.941 118.471 120.400 0.020 0.000 4.104 59 K HA -0.268 4.052 4.320 0.000 0.000 0.367 59 K C 0.856 177.468 176.600 0.021 0.000 0.615 59 K CA 1.692 57.990 56.287 0.019 0.000 1.598 59 K CB -2.408 30.104 32.500 0.021 0.000 1.261 59 K HN 0.733 nan 8.250 nan 0.000 0.503 60 I N 3.705 124.289 120.570 0.025 0.000 3.310 60 I HA -0.237 3.933 4.170 0.000 0.000 0.345 60 I C 1.098 177.231 176.117 0.026 0.000 1.215 60 I CA 0.533 61.849 61.300 0.027 0.000 1.472 60 I CB -0.075 37.945 38.000 0.034 0.000 1.305 60 I HN 0.050 nan 8.210 nan 0.000 0.500 61 R N 5.101 125.615 120.500 0.023 0.000 2.679 61 R HA 0.528 4.868 4.340 0.000 0.000 0.269 61 R C -0.413 175.903 176.300 0.026 0.000 1.076 61 R CA -0.616 55.496 56.100 0.021 0.000 1.160 61 R CB 0.976 31.286 30.300 0.017 0.000 1.054 61 R HN 0.502 nan 8.270 nan 0.000 0.507 62 V N 2.077 122.007 119.914 0.026 0.000 2.653 62 V HA 0.174 4.294 4.120 0.000 0.000 0.298 62 V C -0.169 175.939 176.094 0.024 0.000 1.097 62 V CA -0.411 61.907 62.300 0.030 0.000 0.908 62 V CB 2.087 33.934 31.823 0.041 0.000 1.024 62 V HN 0.936 nan 8.190 nan 0.000 0.435 63 T N 4.133 118.699 114.554 0.020 0.000 2.625 63 T HA 0.420 4.770 4.350 0.000 0.000 0.357 63 T C 1.324 176.033 174.700 0.015 0.000 1.053 63 T CA 0.416 62.525 62.100 0.015 0.000 1.037 63 T CB 0.020 68.895 68.868 0.012 0.000 1.123 63 T HN 1.833 nan 8.240 nan 0.000 0.520 64 G N 0.634 109.441 108.800 0.011 0.000 2.596 64 G HA2 -0.355 3.605 3.960 0.000 0.000 0.421 64 G HA3 -0.355 3.605 3.960 0.000 0.000 0.421 64 G C 0.454 175.361 174.900 0.013 0.000 1.364 64 G CA 1.063 46.169 45.100 0.010 0.000 0.954 64 G HN 0.666 nan 8.290 nan 0.000 0.524 65 K N 0.685 121.093 120.400 0.013 0.000 2.520 65 K HA 0.260 4.580 4.320 0.000 0.000 0.205 65 K C 1.743 178.356 176.600 0.021 0.000 1.035 65 K CA 0.172 56.468 56.287 0.015 0.000 1.188 65 K CB 0.282 32.789 32.500 0.012 0.000 0.894 65 K HN 0.437 nan 8.250 nan 0.000 0.497 66 K N 0.393 120.808 120.400 0.025 0.000 2.642 66 K HA -0.100 4.220 4.320 0.000 0.000 0.194 66 K C -0.494 176.136 176.600 0.051 0.000 1.039 66 K CA 0.639 56.948 56.287 0.037 0.000 0.947 66 K CB -0.292 32.232 32.500 0.039 0.000 0.784 66 K HN 0.047 nan 8.250 nan 0.000 0.491 67 L N 0.363 121.609 121.223 0.038 0.000 2.333 67 L HA 0.199 4.539 4.340 0.000 0.000 0.280 67 L C 0.676 177.566 176.870 0.033 0.000 1.004 67 L CA -0.114 54.748 54.840 0.038 0.000 0.820 67 L CB 1.649 43.723 42.059 0.024 0.000 1.247 67 L HN -0.021 nan 8.230 nan 0.000 0.416 68 E N 0.798 121.022 120.200 0.039 0.000 4.143 68 E HA -0.273 4.077 4.350 0.000 0.000 0.169 68 E C 0.945 177.566 176.600 0.036 0.000 1.110 68 E CA 1.752 58.172 56.400 0.032 0.000 2.567 68 E CB -0.596 29.117 29.700 0.021 0.000 1.671 68 E HN 0.839 nan 8.360 nan 0.000 0.528 69 Q N 1.168 120.986 119.800 0.030 0.000 2.431 69 Q HA -0.002 4.338 4.340 0.000 0.000 0.210 69 Q C 0.495 176.511 176.000 0.026 0.000 0.958 69 Q CA 0.755 56.572 55.803 0.023 0.000 0.957 69 Q CB 0.020 28.768 28.738 0.015 0.000 1.007 69 Q HN -0.008 nan 8.270 nan 0.000 0.511 70 K N 1.206 121.636 120.400 0.050 0.000 2.376 70 K HA 0.441 4.761 4.320 0.000 0.000 0.257 70 K C -1.432 175.233 176.600 0.108 0.000 0.939 70 K CA -0.261 56.064 56.287 0.062 0.000 0.809 70 K CB 0.883 33.450 32.500 0.112 0.000 1.121 70 K HN -0.077 nan 8.250 nan 0.000 0.425 71 I N 4.590 125.181 120.570 0.036 0.000 2.533 71 I HA 0.335 4.505 4.170 0.000 0.000 0.290 71 I C -0.972 175.119 176.117 -0.043 0.000 1.056 71 I CA -1.208 60.144 61.300 0.086 0.000 1.057 71 I CB 1.442 39.469 38.000 0.044 0.000 1.240 71 I HN 0.515 nan 8.210 nan 0.000 0.423 72 Y N 3.041 123.300 120.300 -0.067 0.000 2.310 72 Y HA 0.496 5.046 4.550 0.000 0.000 0.326 72 Y C 0.500 176.363 175.900 -0.062 0.000 1.151 72 Y CA -0.598 57.434 58.100 -0.113 0.000 1.195 72 Y CB 1.715 40.077 38.460 -0.164 0.000 1.210 72 Y HN 0.378 nan 8.280 nan 0.000 0.483 73 T N 4.914 119.477 114.554 0.015 0.000 2.841 73 T HA 0.565 4.915 4.350 0.000 0.000 0.285 73 T C -0.452 174.291 174.700 0.072 0.000 0.991 73 T CA -0.920 61.205 62.100 0.041 0.000 0.966 73 T CB 0.838 69.713 68.868 0.010 0.000 0.962 73 T HN 0.438 nan 8.240 nan 0.000 0.438 74 R N 1.749 122.306 120.500 0.094 0.000 2.686 74 R HA 0.484 4.824 4.340 0.000 0.000 0.286 74 R C -1.714 174.672 176.300 0.144 0.000 0.969 74 R CA -0.957 55.207 56.100 0.107 0.000 0.898 74 R CB 2.282 32.629 30.300 0.078 0.000 1.183 74 R HN 0.670 nan 8.270 nan 0.000 0.456 75 Y N 2.126 122.446 120.300 0.034 0.000 2.426 75 Y HA 0.227 4.777 4.550 0.000 0.000 0.325 75 Y C -0.364 175.571 175.900 0.058 0.000 0.989 75 Y CA -0.654 57.470 58.100 0.040 0.000 1.284 75 Y CB 1.049 39.528 38.460 0.031 0.000 1.104 75 Y HN 0.697 nan 8.280 nan 0.000 0.481 76 S N 2.327 117.749 115.700 -0.463 0.000 2.584 76 S HA 0.211 4.681 4.470 0.000 0.000 0.270 76 S C 1.422 175.631 174.600 -0.652 0.000 1.346 76 S CA -0.151 57.839 58.200 -0.349 0.000 1.018 76 S CB 1.253 64.334 63.200 -0.198 0.000 0.899 76 S HN 1.082 nan 8.310 nan 0.000 0.542 77 G N -0.015 108.685 108.800 -0.168 0.000 2.586 77 G HA2 0.023 3.983 3.960 0.000 0.000 0.215 77 G HA3 0.023 3.983 3.960 0.000 0.000 0.215 77 G C 0.063 174.858 174.900 -0.175 0.000 1.128 77 G CA 0.438 45.444 45.100 -0.156 0.000 0.774 77 G HN 0.646 nan 8.290 nan 0.000 0.543 78 Y N 0.559 120.692 120.300 -0.278 0.000 2.240 78 Y HA 0.398 4.948 4.550 0.000 0.000 0.341 78 Y C -1.847 174.021 175.900 -0.054 0.000 1.326 78 Y CA -2.611 55.414 58.100 -0.127 0.000 1.569 78 Y CB -0.170 38.225 38.460 -0.108 0.000 1.426 78 Y HN -0.138 nan 8.280 nan 0.000 0.587 79 P HA 0.232 nan 4.420 nan 0.000 0.281 79 P C 0.391 177.768 177.300 0.128 0.000 1.252 79 P CA 0.613 63.795 63.100 0.137 0.000 0.778 79 P CB 0.886 32.643 31.700 0.094 0.000 0.895 80 G N 2.911 111.797 108.800 0.143 0.000 2.196 80 G HA2 -0.268 3.692 3.960 0.000 0.000 0.268 80 G HA3 -0.268 3.692 3.960 0.000 0.000 0.268 80 G C 0.933 175.896 174.900 0.105 0.000 0.975 80 G CA 0.150 45.317 45.100 0.112 0.000 0.648 80 G HN 0.833 nan 8.290 nan 0.000 0.538 81 G N -0.248 108.612 108.800 0.100 0.000 3.325 81 G HA2 0.388 4.348 3.960 0.000 0.000 0.242 81 G HA3 0.388 4.348 3.960 0.000 0.000 0.242 81 G C 0.303 175.230 174.900 0.045 0.000 1.120 81 G CA 0.355 45.456 45.100 0.001 0.000 1.778 81 G HN 0.993 nan 8.290 nan 0.000 0.610 82 L N 0.615 121.926 121.223 0.147 0.000 2.314 82 L HA 0.424 4.764 4.340 0.000 0.000 0.275 82 L C -0.012 176.916 176.870 0.096 0.000 1.068 82 L CA -0.967 53.984 54.840 0.186 0.000 0.894 82 L CB 0.520 42.691 42.059 0.187 0.000 1.275 82 L HN -0.173 nan 8.230 nan 0.000 0.432 83 K N 4.531 124.975 120.400 0.073 0.000 2.379 83 K HA 0.250 4.570 4.320 0.000 0.000 0.284 83 K C -0.512 176.125 176.600 0.061 0.000 1.044 83 K CA -0.025 56.292 56.287 0.050 0.000 0.974 83 K CB 0.781 33.301 32.500 0.034 0.000 0.962 83 K HN 0.569 nan 8.250 nan 0.000 0.474 84 K N 3.281 123.713 120.400 0.052 0.000 2.259 84 K HA 0.569 4.889 4.320 0.000 0.000 0.252 84 K C -0.282 176.354 176.600 0.061 0.000 0.936 84 K CA -0.669 55.652 56.287 0.057 0.000 0.810 84 K CB 1.593 34.120 32.500 0.046 0.000 1.143 84 K HN 0.417 nan 8.250 nan 0.000 0.427 85 I N 3.929 124.551 120.570 0.087 0.000 2.586 85 I HA 0.249 4.419 4.170 0.000 0.000 0.288 85 I C -2.515 173.674 176.117 0.120 0.000 1.147 85 I CA -2.161 59.187 61.300 0.080 0.000 1.047 85 I CB 2.782 40.818 38.000 0.061 0.000 1.244 85 I HN 0.386 nan 8.210 nan 0.000 0.429 86 P HA 0.193 nan 4.420 nan 0.000 0.282 86 P C 0.926 178.252 177.300 0.043 0.000 1.249 86 P CA -0.448 62.705 63.100 0.088 0.000 0.806 86 P CB 1.990 33.720 31.700 0.049 0.000 0.984 87 L N 1.901 123.174 121.223 0.084 0.000 1.997 87 L HA -0.315 4.025 4.340 0.000 0.000 0.227 87 L C 2.395 179.229 176.870 -0.059 0.000 1.087 87 L CA 2.187 57.022 54.840 -0.008 0.000 0.797 87 L CB -0.638 41.467 42.059 0.077 0.000 0.902 87 L HN 0.503 nan 8.230 nan 0.000 0.441 88 E N -0.388 119.803 120.200 -0.015 0.000 2.103 88 E HA -0.337 4.013 4.350 0.000 0.000 0.229 88 E C 2.005 178.582 176.600 -0.037 0.000 1.061 88 E CA 1.886 58.274 56.400 -0.019 0.000 0.916 88 E CB -0.388 29.309 29.700 -0.005 0.000 0.806 88 E HN 0.416 nan 8.360 nan 0.000 0.489 89 K N 0.174 120.555 120.400 -0.033 0.000 2.144 89 K HA -0.203 4.117 4.320 0.000 0.000 0.209 89 K C 2.125 178.693 176.600 -0.053 0.000 1.047 89 K CA 1.341 57.606 56.287 -0.035 0.000 0.927 89 K CB -0.408 32.080 32.500 -0.020 0.000 0.716 89 K HN 0.269 nan 8.250 nan 0.000 0.454 90 M N 0.537 120.079 119.600 -0.098 0.000 2.126 90 M HA -0.180 4.300 4.480 0.000 0.000 0.259 90 M C 2.489 178.749 176.300 -0.066 0.000 1.073 90 M CA 1.563 56.789 55.300 -0.123 0.000 1.103 90 M CB -1.001 31.408 32.600 -0.319 0.000 1.284 90 M HN 0.076 nan 8.290 nan 0.000 0.420 91 L N 0.034 121.215 121.223 -0.070 0.000 1.976 91 L HA -0.286 4.054 4.340 0.000 0.000 0.223 91 L C 2.760 179.608 176.870 -0.036 0.000 1.081 91 L CA 1.817 56.635 54.840 -0.037 0.000 0.784 91 L CB -1.416 40.627 42.059 -0.027 0.000 0.896 91 L HN 0.386 nan 8.230 nan 0.000 0.438 92 A N -1.506 121.289 122.820 -0.042 0.000 1.909 92 A HA -0.263 4.057 4.320 0.000 0.000 0.221 92 A C 1.656 179.190 177.584 -0.082 0.000 1.223 92 A CA 2.578 54.585 52.037 -0.049 0.000 0.658 92 A CB -0.820 18.154 19.000 -0.044 0.000 0.831 92 A HN 0.438 nan 8.150 nan 0.000 0.462 93 T N -1.483 113.007 114.554 -0.107 0.000 2.864 93 T HA 0.503 4.853 4.350 0.000 0.000 0.299 93 T C -0.821 173.752 174.700 -0.212 0.000 1.011 93 T CA -0.280 61.674 62.100 -0.243 0.000 0.975 93 T CB -0.198 68.516 68.868 -0.256 0.000 0.962 93 T HN 0.516 nan 8.240 nan 0.000 0.448 94 H N 3.503 122.566 119.070 -0.013 0.000 3.060 94 H HA -0.077 4.479 4.556 0.000 0.000 0.338 94 H C -2.396 172.919 175.328 -0.021 0.000 1.327 94 H CA 0.585 56.627 56.048 -0.010 0.000 1.227 94 H CB -1.280 28.477 29.762 -0.009 0.000 1.481 94 H HN 0.563 nan 8.280 nan 0.000 0.450 95 P HA -0.147 nan 4.420 nan 0.000 0.221 95 P C 1.516 178.839 177.300 0.040 0.000 1.150 95 P CA 1.470 64.588 63.100 0.029 0.000 0.800 95 P CB 0.325 32.035 31.700 0.016 0.000 0.787 96 E N 1.493 121.724 120.200 0.053 0.000 2.267 96 E HA -0.193 4.157 4.350 0.000 0.000 0.197 96 E C 1.880 178.506 176.600 0.043 0.000 0.998 96 E CA 0.925 57.346 56.400 0.035 0.000 0.830 96 E CB -0.915 28.791 29.700 0.010 0.000 0.751 96 E HN 0.291 nan 8.360 nan 0.000 0.491 97 R N 0.767 121.306 120.500 0.065 0.000 2.073 97 R HA -0.051 4.289 4.340 0.000 0.000 0.234 97 R C 2.683 179.081 176.300 0.164 0.000 1.134 97 R CA 1.474 57.638 56.100 0.107 0.000 0.952 97 R CB -0.656 29.719 30.300 0.125 0.000 0.850 97 R HN 0.054 nan 8.270 nan 0.000 0.433 98 V N 1.783 121.746 119.914 0.081 0.000 2.363 98 V HA -0.288 3.832 4.120 0.000 0.000 0.254 98 V C 2.253 178.454 176.094 0.178 0.000 1.074 98 V CA 1.704 64.062 62.300 0.096 0.000 1.069 98 V CB -0.599 31.234 31.823 0.016 0.000 0.659 98 V HN 0.364 nan 8.190 nan 0.000 0.455 99 L N -0.208 121.087 121.223 0.121 0.000 2.102 99 L HA -0.024 4.316 4.340 0.000 0.000 0.202 99 L C 2.543 179.485 176.870 0.120 0.000 1.076 99 L CA 1.716 56.617 54.840 0.101 0.000 0.761 99 L CB -0.659 41.430 42.059 0.051 0.000 0.921 99 L HN 0.392 nan 8.230 nan 0.000 0.444 100 E N -0.771 119.493 120.200 0.108 0.000 2.130 100 E HA -0.281 4.069 4.350 0.000 0.000 0.196 100 E C 1.982 178.716 176.600 0.225 0.000 0.998 100 E CA 1.281 57.768 56.400 0.145 0.000 0.806 100 E CB -0.105 29.676 29.700 0.135 0.000 0.738 100 E HN 0.514 nan 8.360 nan 0.000 0.459 101 H N -0.737 118.453 119.070 0.200 0.000 2.491 101 H HA 0.045 4.601 4.556 0.000 0.000 0.290 101 H C 1.865 177.277 175.328 0.140 0.000 1.050 101 H CA 1.243 57.402 56.048 0.185 0.000 1.309 101 H CB 0.204 30.137 29.762 0.284 0.000 1.392 101 H HN 0.197 nan 8.280 nan 0.000 0.554 102 A N 0.010 122.977 122.820 0.246 0.000 1.984 102 A HA 0.010 4.330 4.320 0.000 0.000 0.214 102 A C 2.665 180.320 177.584 0.118 0.000 1.173 102 A CA 0.637 52.765 52.037 0.152 0.000 0.673 102 A CB -0.294 18.778 19.000 0.120 0.000 0.830 102 A HN 0.159 nan 8.150 nan 0.000 0.453 103 V N 0.406 120.401 119.914 0.136 0.000 2.239 103 V HA -0.233 3.887 4.120 0.000 0.000 0.242 103 V C 2.419 178.622 176.094 0.182 0.000 1.038 103 V CA 2.197 64.572 62.300 0.124 0.000 1.002 103 V CB -0.812 31.066 31.823 0.093 0.000 0.641 103 V HN 0.645 nan 8.190 nan 0.000 0.449 104 K N 0.598 121.180 120.400 0.304 0.000 2.049 104 K HA -0.266 4.054 4.320 0.000 0.000 0.219 104 K C 1.937 178.559 176.600 0.036 0.000 1.056 104 K CA 2.250 58.614 56.287 0.129 0.000 0.946 104 K CB -0.907 31.475 32.500 -0.197 0.000 0.723 104 K HN 0.529 nan 8.250 nan 0.000 0.453 105 G N -0.076 108.758 108.800 0.056 0.000 2.653 105 G HA2 -0.162 3.798 3.960 0.000 0.000 0.212 105 G HA3 -0.162 3.798 3.960 0.000 0.000 0.212 105 G C 1.035 175.954 174.900 0.033 0.000 1.138 105 G CA 0.594 45.718 45.100 0.040 0.000 0.782 105 G HN 0.347 nan 8.290 nan 0.000 0.535 106 M N -0.306 119.322 119.600 0.046 0.000 2.300 106 M HA 0.372 4.852 4.480 0.000 0.000 0.313 106 M C -0.162 176.158 176.300 0.033 0.000 0.988 106 M CA 0.034 55.353 55.300 0.032 0.000 1.012 106 M CB 0.883 33.500 32.600 0.028 0.000 1.586 106 M HN -0.062 nan 8.290 nan 0.000 0.562 107 L N 0.844 122.095 121.223 0.047 0.000 2.343 107 L HA 0.497 4.837 4.340 0.000 0.000 0.275 107 L C -2.069 174.821 176.870 0.035 0.000 1.056 107 L CA -2.016 52.854 54.840 0.050 0.000 0.804 107 L CB 0.409 42.520 42.059 0.086 0.000 1.203 107 L HN -0.189 nan 8.230 nan 0.000 0.440 108 P HA -0.053 nan 4.420 nan 0.000 0.268 108 P C -0.200 177.108 177.300 0.013 0.000 1.189 108 P CA 0.297 63.417 63.100 0.033 0.000 0.771 108 P CB 0.493 32.223 31.700 0.050 0.000 0.822 109 K N 0.840 121.243 120.400 0.004 0.000 2.418 109 K HA 0.095 4.415 4.320 0.000 0.000 0.195 109 K C 1.419 178.012 176.600 -0.012 0.000 1.035 109 K CA 0.336 56.617 56.287 -0.010 0.000 1.003 109 K CB -0.145 32.349 32.500 -0.010 0.000 0.793 109 K HN 0.563 nan 8.250 nan 0.000 0.494 110 G N 1.611 110.408 108.800 -0.005 0.000 2.553 110 G HA2 0.046 4.006 3.960 0.000 0.000 0.278 110 G HA3 0.046 4.006 3.960 0.000 0.000 0.278 110 G C -1.866 173.029 174.900 -0.009 0.000 1.349 110 G CA -1.012 44.084 45.100 -0.008 0.000 1.037 110 G HN -0.132 nan 8.290 nan 0.000 0.508 111 P HA -0.013 nan 4.420 nan 0.000 0.230 111 P C 1.710 179.009 177.300 -0.003 0.000 1.158 111 P CA 0.119 63.214 63.100 -0.007 0.000 0.769 111 P CB 0.196 31.892 31.700 -0.007 0.000 0.807 112 L N -0.460 120.762 121.223 -0.002 0.000 2.084 112 L HA 0.196 4.536 4.340 0.000 0.000 0.202 112 L C 2.323 179.201 176.870 0.013 0.000 1.074 112 L CA 1.981 56.822 54.840 0.002 0.000 0.757 112 L CB -1.673 40.386 42.059 -0.000 0.000 0.918 112 L HN -0.055 nan 8.230 nan 0.000 0.444 113 G N -0.645 108.166 108.800 0.019 0.000 2.507 113 G HA2 -0.341 3.619 3.960 0.000 0.000 0.221 113 G HA3 -0.341 3.619 3.960 0.000 0.000 0.221 113 G C 1.845 176.772 174.900 0.046 0.000 1.119 113 G CA 1.046 46.165 45.100 0.032 0.000 0.751 113 G HN 0.350 nan 8.290 nan 0.000 0.574 114 R N -0.433 120.078 120.500 0.019 0.000 2.073 114 R HA 0.091 4.431 4.340 0.000 0.000 0.229 114 R C 2.695 179.036 176.300 0.069 0.000 1.120 114 R CA 1.044 57.157 56.100 0.022 0.000 0.967 114 R CB -0.239 30.054 30.300 -0.013 0.000 0.862 114 R HN 0.293 nan 8.270 nan 0.000 0.436 115 R N 0.646 121.164 120.500 0.030 0.000 2.070 115 R HA -0.134 4.206 4.340 0.000 0.000 0.233 115 R C 2.204 178.488 176.300 -0.026 0.000 1.137 115 R CA 1.519 57.622 56.100 0.006 0.000 0.945 115 R CB -0.344 29.950 30.300 -0.011 0.000 0.845 115 R HN 0.185 nan 8.270 nan 0.000 0.430 116 L N -0.255 120.951 121.223 -0.028 0.000 1.971 116 L HA -0.241 4.099 4.340 0.000 0.000 0.215 116 L C 2.450 179.268 176.870 -0.086 0.000 1.072 116 L CA 1.649 56.436 54.840 -0.089 0.000 0.758 116 L CB -0.808 41.229 42.059 -0.037 0.000 0.889 116 L HN 0.236 nan 8.230 nan 0.000 0.433 117 F N 1.165 121.046 119.950 -0.115 0.000 2.257 117 F HA -0.281 4.246 4.527 0.000 0.000 0.302 117 F C 2.309 178.040 175.800 -0.114 0.000 1.056 117 F CA 1.645 59.582 58.000 -0.106 0.000 1.353 117 F CB -0.169 38.782 39.000 -0.081 0.000 1.064 117 F HN -0.021 nan 8.300 nan 0.000 0.520 118 K N -0.347 120.036 120.400 -0.028 0.000 2.296 118 K HA 0.026 4.346 4.320 0.000 0.000 0.200 118 K C 1.135 177.614 176.600 -0.203 0.000 1.048 118 K CA 0.325 56.567 56.287 -0.075 0.000 0.966 118 K CB -0.024 32.487 32.500 0.018 0.000 0.754 118 K HN 0.126 nan 8.250 nan 0.000 0.466 119 R N 1.313 121.609 120.500 -0.340 0.000 2.541 119 R HA 0.114 4.454 4.340 0.000 0.000 0.245 119 R C -0.128 175.913 176.300 -0.432 0.000 1.154 119 R CA 0.170 55.934 56.100 -0.560 0.000 1.179 119 R CB -0.229 29.501 30.300 -0.950 0.000 1.189 119 R HN 0.070 nan 8.270 nan 0.000 0.526 120 L N 1.199 122.206 121.223 -0.361 0.000 2.415 120 L HA 0.407 4.747 4.340 0.000 0.000 0.268 120 L C -1.319 175.394 176.870 -0.262 0.000 0.984 120 L CA -0.681 53.955 54.840 -0.340 0.000 0.853 120 L CB 1.737 43.497 42.059 -0.497 0.000 1.215 120 L HN -0.137 nan 8.230 nan 0.000 0.419 121 K N 3.818 124.170 120.400 -0.079 0.000 2.347 121 K HA 0.518 4.838 4.320 0.000 0.000 0.262 121 K C -0.683 175.830 176.600 -0.144 0.000 1.052 121 K CA -0.177 56.088 56.287 -0.037 0.000 0.946 121 K CB 1.643 34.432 32.500 0.482 0.000 1.220 121 K HN 0.332 nan 8.250 nan 0.000 0.450 122 V N 4.673 124.351 119.914 -0.394 0.000 2.472 122 V HA 0.492 4.612 4.120 0.000 0.000 0.290 122 V C -0.915 174.881 176.094 -0.497 0.000 1.037 122 V CA -0.675 61.466 62.300 -0.266 0.000 0.908 122 V CB 0.639 32.370 31.823 -0.153 0.000 0.985 122 V HN 0.544 nan 8.190 nan 0.000 0.454 123 Y N 1.758 122.082 120.300 0.040 0.000 2.553 123 Y HA 0.751 5.301 4.550 0.000 0.000 0.347 123 Y C 0.145 176.065 175.900 0.034 0.000 1.019 123 Y CA -1.133 56.989 58.100 0.037 0.000 1.032 123 Y CB 1.990 40.469 38.460 0.033 0.000 1.284 123 Y HN 0.611 nan 8.280 nan 0.000 0.466 124 A N 0.840 123.773 122.820 0.188 0.000 2.256 124 A HA 0.762 5.082 4.320 0.000 0.000 0.317 124 A C 0.354 178.000 177.584 0.104 0.000 1.318 124 A CA 0.459 52.565 52.037 0.114 0.000 0.894 124 A CB -0.186 18.858 19.000 0.075 0.000 1.165 124 A HN 1.056 nan 8.150 nan 0.000 0.525 125 G N 2.642 111.494 108.800 0.086 0.000 3.064 125 G HA2 0.446 4.406 3.960 0.000 0.000 0.151 125 G HA3 0.446 4.406 3.960 0.000 0.000 0.151 125 G C -2.010 172.913 174.900 0.037 0.000 1.489 125 G CA 0.286 45.418 45.100 0.053 0.000 1.066 125 G HN 0.554 nan 8.290 nan 0.000 0.740 126 P HA 0.236 nan 4.420 nan 0.000 0.323 126 P C -1.043 176.266 177.300 0.015 0.000 1.374 126 P CA 0.927 64.056 63.100 0.048 0.000 0.798 126 P CB -0.004 31.727 31.700 0.051 0.000 1.763 127 D N -2.822 117.586 120.400 0.013 0.000 4.549 127 D HA -0.073 4.567 4.640 0.000 0.000 0.223 127 D C -0.472 175.677 176.300 -0.252 0.000 1.439 127 D CA 0.338 54.284 54.000 -0.090 0.000 1.047 127 D CB -1.783 38.950 40.800 -0.111 0.000 0.481 127 D HN 0.577 nan 8.370 nan 0.000 0.223 128 H N 1.772 120.596 119.070 -0.411 0.000 2.551 128 H HA 0.439 4.995 4.556 0.000 0.000 0.321 128 H C -2.164 172.764 175.328 -0.666 0.000 1.028 128 H CA -2.382 53.175 56.048 -0.819 0.000 1.215 128 H CB 1.246 30.677 29.762 -0.551 0.000 1.414 128 H HN 0.104 nan 8.280 nan 0.000 0.480 129 P HA -0.182 nan 4.420 nan 0.000 0.229 129 P C -0.484 176.641 177.300 -0.292 0.000 1.147 129 P CA 0.968 63.809 63.100 -0.431 0.000 0.766 129 P CB -0.363 31.178 31.700 -0.265 0.000 0.775 130 H N -1.760 117.231 119.070 -0.133 0.000 2.786 130 H HA 0.655 5.211 4.556 0.000 0.000 0.284 130 H C -0.484 174.785 175.328 -0.098 0.000 1.104 130 H CA -1.530 54.474 56.048 -0.073 0.000 1.339 130 H CB 0.004 29.774 29.762 0.013 0.000 1.427 130 H HN -0.235 nan 8.280 nan 0.000 0.497 131 Q N 2.961 122.727 119.800 -0.057 0.000 2.360 131 Q HA 0.689 5.029 4.340 0.000 0.000 0.254 131 Q C -0.906 175.038 176.000 -0.092 0.000 0.975 131 Q CA -0.301 55.460 55.803 -0.070 0.000 0.912 131 Q CB 0.820 29.471 28.738 -0.144 0.000 1.212 131 Q HN 0.903 nan 8.270 nan 0.000 0.452 132 A N 4.798 127.540 122.820 -0.130 0.000 1.794 132 A HA 0.386 4.706 4.320 0.000 0.000 0.248 132 A C -0.895 176.502 177.584 -0.311 0.000 1.467 132 A CA 0.000 51.912 52.037 -0.209 0.000 1.390 132 A CB -0.573 18.275 19.000 -0.254 0.000 1.000 132 A HN 0.759 nan 8.150 nan 0.000 0.703 133 Q N -0.238 119.454 119.800 -0.179 0.000 3.236 133 Q HA -0.138 4.202 4.340 0.000 0.000 0.025 133 Q C -0.701 175.220 176.000 -0.132 0.000 1.711 133 Q CA 1.508 57.220 55.803 -0.151 0.000 0.240 133 Q CB 0.003 28.617 28.738 -0.208 0.000 0.585 133 Q HN 1.789 nan 8.270 nan 0.000 0.322 134 R N 0.285 120.787 120.500 0.003 0.000 2.447 134 R HA 0.257 4.597 4.340 0.000 0.000 0.153 134 R C -2.934 173.409 176.300 0.072 0.000 1.142 134 R CA -0.700 55.444 56.100 0.074 0.000 0.926 134 R CB -0.700 29.614 30.300 0.023 0.000 1.295 134 R HN 0.299 nan 8.270 nan 0.000 0.683 135 P HA -0.119 nan 4.420 nan 0.000 0.247 135 P C 0.072 177.408 177.300 0.060 0.000 1.141 135 P CA 0.553 63.694 63.100 0.068 0.000 0.858 135 P CB 0.451 32.198 31.700 0.078 0.000 0.804 136 E N 3.749 123.974 120.200 0.041 0.000 2.508 136 E HA -0.048 4.302 4.350 0.000 0.000 0.266 136 E C -0.115 176.505 176.600 0.033 0.000 1.010 136 E CA 0.876 57.294 56.400 0.031 0.000 0.955 136 E CB 0.413 30.128 29.700 0.026 0.000 0.946 136 E HN 0.315 nan 8.360 nan 0.000 0.454 137 K N 3.257 123.673 120.400 0.026 0.000 2.553 137 K HA 0.273 4.593 4.320 0.000 0.000 0.250 137 K C -0.517 176.091 176.600 0.014 0.000 0.953 137 K CA -0.547 55.754 56.287 0.023 0.000 0.800 137 K CB 1.213 33.727 32.500 0.023 0.000 1.243 137 K HN 0.368 nan 8.250 nan 0.000 0.435 138 L N 3.575 124.805 121.223 0.013 0.000 2.416 138 L HA 0.171 4.511 4.340 0.000 0.000 0.243 138 L C 0.413 177.285 176.870 0.003 0.000 1.373 138 L CA 0.421 55.266 54.840 0.009 0.000 1.227 138 L CB -0.681 41.384 42.059 0.009 0.000 1.428 138 L HN 0.901 nan 8.230 nan 0.000 0.425 139 E N 0.000 120.199 120.200 -0.002 0.000 2.725 139 E HA 0.000 4.350 4.350 0.000 0.000 0.291 139 E CA 0.000 nan 56.400 nan 0.000 0.976 139 E CB 0.000 nan 29.700 nan 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440