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 1fhj_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTAEEKSL VSGLWGKVNV DEVGGEALGR LLIVYPWTQR FFDSFGDLST DATA SEQUENCE PDAVMSNAKV KAHGKKVLNS FSDGLKNLDN LKGTFAKLSE LHCDKLHVDP DATA SEQUENCE ENFKLLGNVL VCVLAHHFGK EFTPQVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.110 176.094 0.027 0.000 1.182 1 V CA 0.000 62.237 62.300 -0.105 0.000 1.235 1 V CB 0.000 31.769 31.823 -0.090 0.000 1.184 2 H N 3.565 122.618 119.070 -0.028 0.000 2.570 2 H HA 0.759 5.315 4.556 -0.000 0.000 0.268 2 H C -0.388 174.916 175.328 -0.039 0.000 1.175 2 H CA -0.007 56.024 56.048 -0.028 0.000 1.686 2 H CB 0.193 29.942 29.762 -0.023 0.000 1.456 2 H HN 0.651 nan 8.280 nan 0.000 0.592 3 L N 2.987 124.263 121.223 0.088 0.000 3.272 3 L HA -0.157 4.183 4.340 0.000 0.000 0.701 3 L C -0.019 176.859 176.870 0.012 0.000 1.155 3 L CA 0.504 55.345 54.840 0.001 0.000 1.249 3 L CB -1.831 40.194 42.059 -0.056 0.000 1.796 3 L HN 0.702 nan 8.230 nan 0.000 0.896 4 T N -1.286 113.282 114.554 0.024 0.000 2.926 4 T HA 0.500 4.850 4.350 0.000 0.000 0.307 4 T C 1.734 176.427 174.700 -0.012 0.000 1.059 4 T CA -0.075 62.029 62.100 0.008 0.000 1.122 4 T CB 1.478 70.353 68.868 0.010 0.000 0.972 4 T HN 0.906 nan 8.240 nan 0.000 0.545 5 A N 1.799 124.610 122.820 -0.014 0.000 1.942 5 A HA -0.344 3.976 4.320 0.000 0.000 0.227 5 A C 2.238 179.807 177.584 -0.025 0.000 1.445 5 A CA 2.824 54.849 52.037 -0.019 0.000 0.704 5 A CB -1.511 17.480 19.000 -0.015 0.000 0.841 5 A HN 1.090 nan 8.150 nan 0.000 0.495 6 E N -0.254 119.932 120.200 -0.022 0.000 2.072 6 E HA -0.168 4.182 4.350 0.000 0.000 0.191 6 E C 1.863 178.439 176.600 -0.039 0.000 0.985 6 E CA 1.828 58.213 56.400 -0.026 0.000 0.801 6 E CB -0.370 29.318 29.700 -0.020 0.000 0.750 6 E HN 0.741 nan 8.360 nan 0.000 0.452 7 E N -0.144 120.029 120.200 -0.044 0.000 2.077 7 E HA -0.166 4.184 4.350 0.000 0.000 0.193 7 E C 1.967 178.507 176.600 -0.100 0.000 0.989 7 E CA 0.986 57.343 56.400 -0.072 0.000 0.800 7 E CB 0.030 29.692 29.700 -0.063 0.000 0.746 7 E HN 0.061 nan 8.360 nan 0.000 0.452 8 K N 0.462 120.815 120.400 -0.078 0.000 2.063 8 K HA -0.135 4.185 4.320 0.000 0.000 0.208 8 K C 2.403 178.960 176.600 -0.073 0.000 1.048 8 K CA 1.499 57.735 56.287 -0.084 0.000 0.928 8 K CB -0.638 31.827 32.500 -0.058 0.000 0.713 8 K HN 0.146 nan 8.250 nan 0.000 0.442 9 S N 0.982 116.651 115.700 -0.050 0.000 2.368 9 S HA -0.090 4.380 4.470 0.000 0.000 0.224 9 S C 2.211 176.791 174.600 -0.033 0.000 1.029 9 S CA 0.859 59.040 58.200 -0.032 0.000 0.988 9 S CB -0.456 62.730 63.200 -0.023 0.000 0.838 9 S HN 0.230 nan 8.310 nan 0.000 0.462 10 L N 0.895 122.086 121.223 -0.054 0.000 2.046 10 L HA -0.042 4.298 4.340 0.000 0.000 0.208 10 L C 2.785 179.615 176.870 -0.066 0.000 1.077 10 L CA 1.058 55.866 54.840 -0.053 0.000 0.747 10 L CB -0.712 41.305 42.059 -0.070 0.000 0.896 10 L HN 0.251 nan 8.230 nan 0.000 0.432 11 V N -0.049 119.757 119.914 -0.181 0.000 2.244 11 V HA -0.274 3.846 4.120 0.000 0.000 0.244 11 V C 2.667 178.749 176.094 -0.020 0.000 1.042 11 V CA 2.165 64.257 62.300 -0.347 0.000 1.006 11 V CB -0.587 30.949 31.823 -0.479 0.000 0.641 11 V HN 0.620 nan 8.190 nan 0.000 0.446 12 S N 0.648 116.349 115.700 0.001 0.000 2.399 12 S HA -0.090 4.380 4.470 0.000 0.000 0.231 12 S C 2.069 176.760 174.600 0.151 0.000 1.022 12 S CA 1.271 59.537 58.200 0.109 0.000 0.983 12 S CB -0.917 62.313 63.200 0.049 0.000 0.803 12 S HN 0.573 nan 8.310 nan 0.000 0.480 13 G N 1.825 110.677 108.800 0.086 0.000 2.418 13 G HA2 -0.031 3.929 3.960 0.000 0.000 0.217 13 G HA3 -0.031 3.929 3.960 0.000 0.000 0.217 13 G C 1.421 176.365 174.900 0.073 0.000 1.158 13 G CA 0.794 45.931 45.100 0.063 0.000 0.771 13 G HN 0.477 nan 8.290 nan 0.000 0.545 14 L N -1.033 120.263 121.223 0.121 0.000 2.179 14 L HA 0.075 4.415 4.340 0.000 0.000 0.208 14 L C 2.574 179.566 176.870 0.203 0.000 1.096 14 L CA 0.368 55.232 54.840 0.040 0.000 0.779 14 L CB -0.278 41.835 42.059 0.091 0.000 0.922 14 L HN 0.431 nan 8.230 nan 0.000 0.443 15 W N 0.889 122.309 121.300 0.201 0.000 2.421 15 W HA -0.138 4.522 4.660 0.000 0.000 0.270 15 W C 1.828 178.436 176.519 0.148 0.000 1.233 15 W CA 1.241 58.725 57.345 0.232 0.000 1.226 15 W CB -0.032 29.584 29.460 0.259 0.000 1.121 15 W HN 0.206 nan 8.180 nan 0.000 0.579 16 G N 0.433 109.352 108.800 0.198 0.000 2.509 16 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 16 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 16 G C 1.395 176.308 174.900 0.023 0.000 1.124 16 G CA 0.487 45.644 45.100 0.095 0.000 0.776 16 G HN 0.200 nan 8.290 nan 0.000 0.547 17 K N 0.391 120.805 120.400 0.023 0.000 2.358 17 K HA 0.206 4.526 4.320 0.000 0.000 0.197 17 K C 0.127 176.763 176.600 0.059 0.000 1.025 17 K CA -0.180 56.141 56.287 0.056 0.000 1.104 17 K CB 0.949 33.509 32.500 0.100 0.000 0.855 17 K HN 0.139 nan 8.250 nan 0.000 0.531 18 V N 3.599 123.457 119.914 -0.094 0.000 2.521 18 V HA -0.007 4.113 4.120 0.000 0.000 0.286 18 V C 0.450 176.348 176.094 -0.327 0.000 1.034 18 V CA -0.582 61.529 62.300 -0.315 0.000 1.045 18 V CB 0.555 31.860 31.823 -0.864 0.000 0.974 18 V HN 0.248 nan 8.190 nan 0.000 0.480 19 N N 4.702 123.213 118.700 -0.316 0.000 2.555 19 N HA 0.037 4.777 4.740 0.000 0.000 0.244 19 N C 0.680 176.035 175.510 -0.259 0.000 1.114 19 N CA 0.109 53.015 53.050 -0.239 0.000 0.963 19 N CB 1.324 39.681 38.487 -0.217 0.000 1.276 19 N HN 0.473 nan 8.380 nan 0.000 0.510 20 V N 3.000 122.788 119.914 -0.210 0.000 2.867 20 V HA -0.147 3.973 4.120 0.000 0.000 0.260 20 V C 0.980 177.014 176.094 -0.099 0.000 1.099 20 V CA 1.683 63.892 62.300 -0.153 0.000 1.122 20 V CB -0.187 31.595 31.823 -0.069 0.000 0.708 20 V HN 0.548 nan 8.190 nan 0.000 0.490 21 D N -0.728 119.616 120.400 -0.093 0.000 2.289 21 D HA -0.061 4.579 4.640 0.000 0.000 0.207 21 D C 1.963 178.219 176.300 -0.074 0.000 0.966 21 D CA 0.922 54.884 54.000 -0.063 0.000 0.868 21 D CB 0.461 41.233 40.800 -0.048 0.000 0.943 21 D HN 0.598 nan 8.370 nan 0.000 0.514 22 E N -0.209 119.922 120.200 -0.116 0.000 2.094 22 E HA -0.016 4.334 4.350 0.000 0.000 0.193 22 E C 2.151 178.665 176.600 -0.143 0.000 0.950 22 E CA 0.089 56.417 56.400 -0.120 0.000 0.842 22 E CB 0.239 29.844 29.700 -0.158 0.000 0.816 22 E HN -0.167 nan 8.360 nan 0.000 0.465 23 V N 0.855 120.628 119.914 -0.235 0.000 2.324 23 V HA -0.277 3.843 4.120 0.000 0.000 0.250 23 V C 2.243 178.245 176.094 -0.153 0.000 1.060 23 V CA 2.113 64.264 62.300 -0.248 0.000 1.042 23 V CB -1.061 30.536 31.823 -0.376 0.000 0.650 23 V HN 0.508 nan 8.190 nan 0.000 0.450 24 G N -0.174 108.558 108.800 -0.113 0.000 2.421 24 G HA2 -0.156 3.804 3.960 0.000 0.000 0.216 24 G HA3 -0.156 3.804 3.960 0.000 0.000 0.216 24 G C 1.612 176.481 174.900 -0.051 0.000 1.171 24 G CA 0.920 45.982 45.100 -0.064 0.000 0.775 24 G HN 0.601 nan 8.290 nan 0.000 0.543 25 G N 0.080 108.852 108.800 -0.048 0.000 2.422 25 G HA2 -0.112 3.848 3.960 0.000 0.000 0.218 25 G HA3 -0.112 3.848 3.960 0.000 0.000 0.218 25 G C 1.533 176.397 174.900 -0.060 0.000 1.140 25 G CA 1.080 46.158 45.100 -0.036 0.000 0.775 25 G HN 0.524 nan 8.290 nan 0.000 0.545 26 E N 0.314 120.469 120.200 -0.076 0.000 2.106 26 E HA 0.005 4.355 4.350 0.000 0.000 0.192 26 E C 2.752 179.290 176.600 -0.102 0.000 0.984 26 E CA 0.816 57.160 56.400 -0.093 0.000 0.806 26 E CB -0.137 29.509 29.700 -0.090 0.000 0.750 26 E HN 0.344 nan 8.360 nan 0.000 0.458 27 A N 1.326 124.089 122.820 -0.095 0.000 1.898 27 A HA -0.111 4.209 4.320 0.000 0.000 0.216 27 A C 2.186 179.729 177.584 -0.067 0.000 1.181 27 A CA 0.730 52.717 52.037 -0.084 0.000 0.620 27 A CB -0.593 18.354 19.000 -0.087 0.000 0.819 27 A HN 0.378 nan 8.150 nan 0.000 0.442 28 L N -0.603 120.579 121.223 -0.069 0.000 2.056 28 L HA -0.100 4.240 4.340 0.000 0.000 0.207 28 L C 2.581 179.370 176.870 -0.135 0.000 1.078 28 L CA 1.517 56.298 54.840 -0.097 0.000 0.749 28 L CB -0.793 41.208 42.059 -0.098 0.000 0.901 28 L HN 0.475 nan 8.230 nan 0.000 0.433 29 G N -0.345 108.386 108.800 -0.114 0.000 2.446 29 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 29 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 29 G C 1.641 176.472 174.900 -0.114 0.000 1.168 29 G CA 0.571 45.602 45.100 -0.114 0.000 0.771 29 G HN 0.327 nan 8.290 nan 0.000 0.551 30 R N -0.552 119.883 120.500 -0.108 0.000 2.092 30 R HA 0.053 4.393 4.340 0.000 0.000 0.231 30 R C 2.512 178.754 176.300 -0.095 0.000 1.119 30 R CA 0.961 56.993 56.100 -0.112 0.000 0.970 30 R CB -0.483 29.750 30.300 -0.112 0.000 0.864 30 R HN 0.377 nan 8.270 nan 0.000 0.440 31 L N 1.144 122.341 121.223 -0.045 0.000 2.042 31 L HA -0.172 4.168 4.340 0.000 0.000 0.210 31 L C 1.913 178.758 176.870 -0.043 0.000 1.076 31 L CA 1.685 56.547 54.840 0.038 0.000 0.749 31 L CB -0.233 41.847 42.059 0.035 0.000 0.893 31 L HN 0.124 nan 8.230 nan 0.000 0.432 32 L N -1.098 120.060 121.223 -0.108 0.000 2.141 32 L HA -0.197 4.143 4.340 0.000 0.000 0.209 32 L C 2.374 179.161 176.870 -0.139 0.000 1.094 32 L CA 1.205 55.969 54.840 -0.127 0.000 0.763 32 L CB -0.423 41.546 42.059 -0.150 0.000 0.908 32 L HN 0.308 nan 8.230 nan 0.000 0.437 33 I N -1.358 119.124 120.570 -0.148 0.000 2.339 33 I HA -0.162 4.008 4.170 0.000 0.000 0.245 33 I C 2.292 178.273 176.117 -0.227 0.000 1.096 33 I CA 0.614 61.822 61.300 -0.155 0.000 1.408 33 I CB -0.043 37.877 38.000 -0.133 0.000 1.092 33 I HN -0.053 nan 8.210 nan 0.000 0.423 34 V N -0.276 119.438 119.914 -0.333 0.000 2.453 34 V HA -0.197 3.923 4.120 0.000 0.000 0.247 34 V C 0.185 175.777 176.094 -0.836 0.000 1.048 34 V CA 1.362 63.303 62.300 -0.598 0.000 1.049 34 V CB -0.653 30.711 31.823 -0.765 0.000 0.672 34 V HN 0.327 nan 8.190 nan 0.000 0.457 35 Y N -1.108 118.961 120.300 -0.385 0.000 2.748 35 Y HA 0.403 4.953 4.550 0.000 0.000 0.359 35 Y C -1.830 173.492 175.900 -0.963 0.000 1.030 35 Y CA -2.811 54.738 58.100 -0.918 0.000 1.169 35 Y CB 0.469 38.281 38.460 -1.080 0.000 1.127 35 Y HN 0.129 nan 8.280 nan 0.000 0.644 36 P HA -0.243 nan 4.420 nan 0.000 0.218 36 P C 1.235 178.502 177.300 -0.056 0.000 1.150 36 P CA 2.212 65.226 63.100 -0.143 0.000 0.841 36 P CB -0.041 31.672 31.700 0.022 0.000 0.784 37 W N -0.488 120.875 121.300 0.105 0.000 2.465 37 W HA -0.091 4.570 4.660 0.000 0.000 0.268 37 W C 1.637 178.222 176.519 0.110 0.000 1.242 37 W CA 1.420 58.809 57.345 0.072 0.000 1.248 37 W CB -2.488 27.010 29.460 0.063 0.000 1.118 37 W HN -0.067 nan 8.180 nan 0.000 0.587 38 T N -1.483 112.933 114.554 -0.230 0.000 2.977 38 T HA -0.200 4.150 4.350 0.000 0.000 0.271 38 T C 1.524 176.398 174.700 0.291 0.000 1.105 38 T CA 1.571 63.751 62.100 0.134 0.000 1.116 38 T CB -0.576 68.309 68.868 0.029 0.000 0.878 38 T HN 0.476 nan 8.240 nan 0.000 0.509 39 Q N 0.507 120.385 119.800 0.130 0.000 2.291 39 Q HA -0.018 4.322 4.340 0.000 0.000 0.206 39 Q C 2.469 178.526 176.000 0.095 0.000 0.976 39 Q CA 0.892 56.786 55.803 0.151 0.000 0.875 39 Q CB -0.262 28.510 28.738 0.057 0.000 0.927 39 Q HN 0.589 nan 8.270 nan 0.000 0.450 40 R N 0.440 120.917 120.500 -0.038 0.000 2.105 40 R HA -0.159 4.181 4.340 0.000 0.000 0.239 40 R C 1.373 177.471 176.300 -0.337 0.000 1.135 40 R CA 1.349 57.313 56.100 -0.226 0.000 0.967 40 R CB -0.130 29.939 30.300 -0.385 0.000 0.861 40 R HN 0.225 nan 8.270 nan 0.000 0.442 41 F N -0.937 118.910 119.950 -0.171 0.000 2.661 41 F HA 0.024 4.551 4.527 -0.000 0.000 0.298 41 F C 0.490 175.779 175.800 -0.852 0.000 1.137 41 F CA 0.407 58.106 58.000 -0.502 0.000 1.454 41 F CB 0.301 38.893 39.000 -0.681 0.000 1.103 41 F HN -0.055 nan 8.300 nan 0.000 0.577 42 F N -0.748 119.148 119.950 -0.090 0.000 2.879 42 F HA 0.210 4.738 4.527 0.000 0.000 0.354 42 F C 1.076 176.847 175.800 -0.048 0.000 1.291 42 F CA -0.656 57.147 58.000 -0.329 0.000 1.238 42 F CB -0.299 38.287 39.000 -0.690 0.000 1.005 42 F HN -0.149 nan 8.300 nan 0.000 0.508 43 D N 0.196 120.662 120.400 0.110 0.000 2.218 43 D HA -0.129 4.511 4.640 0.000 0.000 0.204 43 D C 2.038 178.458 176.300 0.201 0.000 0.976 43 D CA 1.449 55.524 54.000 0.125 0.000 0.853 43 D CB 0.113 40.944 40.800 0.053 0.000 0.939 43 D HN 0.286 nan 8.370 nan 0.000 0.481 44 S N -0.656 115.222 115.700 0.296 0.000 2.607 44 S HA 0.016 4.486 4.470 0.000 0.000 0.224 44 S C 1.446 176.249 174.600 0.339 0.000 0.969 44 S CA -0.099 58.273 58.200 0.287 0.000 0.927 44 S CB -0.614 62.742 63.200 0.259 0.000 0.772 44 S HN 0.236 nan 8.310 nan 0.000 0.533 45 F N 2.181 122.185 119.950 0.090 0.000 2.765 45 F HA 0.378 4.905 4.527 0.000 0.000 0.302 45 F C 1.834 177.662 175.800 0.047 0.000 1.111 45 F CA 0.046 58.092 58.000 0.077 0.000 1.359 45 F CB 0.066 39.127 39.000 0.101 0.000 1.097 45 F HN 0.492 nan 8.300 nan 0.000 0.577 46 G N 0.705 109.620 108.800 0.192 0.000 2.484 46 G HA2 -0.297 3.663 3.960 0.000 0.000 0.225 46 G HA3 -0.297 3.663 3.960 0.000 0.000 0.225 46 G C -1.031 173.929 174.900 0.101 0.000 1.250 46 G CA -0.485 44.680 45.100 0.108 0.000 0.926 46 G HN 0.182 nan 8.290 nan 0.000 0.581 47 D N 0.777 121.217 120.400 0.067 0.000 2.371 47 D HA 0.498 5.138 4.640 0.000 0.000 0.256 47 D C 1.536 177.866 176.300 0.049 0.000 1.193 47 D CA 0.280 54.310 54.000 0.050 0.000 0.881 47 D CB 0.385 41.203 40.800 0.031 0.000 1.143 47 D HN 0.458 nan 8.370 nan 0.000 0.473 48 L N 2.492 123.740 121.223 0.042 0.000 2.803 48 L HA 0.020 4.360 4.340 0.000 0.000 0.246 48 L C 2.365 179.239 176.870 0.006 0.000 1.100 48 L CA 0.137 54.992 54.840 0.025 0.000 0.919 48 L CB -0.408 41.670 42.059 0.032 0.000 1.285 48 L HN 0.454 nan 8.230 nan 0.000 0.522 49 S N 0.050 115.757 115.700 0.011 0.000 2.461 49 S HA -0.291 4.179 4.470 0.000 0.000 0.266 49 S C 1.218 175.814 174.600 -0.007 0.000 1.138 49 S CA 2.174 60.376 58.200 0.004 0.000 1.146 49 S CB -1.428 61.777 63.200 0.007 0.000 1.042 49 S HN 0.615 nan 8.310 nan 0.000 0.448 50 T N -1.552 112.996 114.554 -0.010 0.000 2.950 50 T HA 0.615 4.965 4.350 0.000 0.000 0.288 50 T C -2.508 172.176 174.700 -0.028 0.000 1.035 50 T CA -1.998 60.092 62.100 -0.018 0.000 1.028 50 T CB 1.797 70.656 68.868 -0.014 0.000 1.109 50 T HN -0.072 nan 8.240 nan 0.000 0.514 51 P HA -0.021 nan 4.420 nan 0.000 0.217 51 P C 0.793 178.068 177.300 -0.042 0.000 1.150 51 P CA 1.314 64.386 63.100 -0.048 0.000 0.832 51 P CB -0.094 31.574 31.700 -0.052 0.000 0.787 52 D N -0.664 119.716 120.400 -0.032 0.000 2.234 52 D HA -0.060 4.580 4.640 0.000 0.000 0.205 52 D C 1.821 178.108 176.300 -0.021 0.000 0.962 52 D CA 0.837 54.821 54.000 -0.028 0.000 0.855 52 D CB -0.983 39.802 40.800 -0.024 0.000 0.951 52 D HN 0.052 nan 8.370 nan 0.000 0.500 53 A N 0.809 123.620 122.820 -0.016 0.000 1.898 53 A HA -0.071 4.249 4.320 0.000 0.000 0.216 53 A C 2.392 179.973 177.584 -0.006 0.000 1.181 53 A CA 1.359 53.392 52.037 -0.006 0.000 0.620 53 A CB -0.916 18.083 19.000 -0.001 0.000 0.819 53 A HN 0.198 nan 8.150 nan 0.000 0.442 54 V N -0.101 119.803 119.914 -0.018 0.000 2.307 54 V HA -0.248 3.872 4.120 0.000 0.000 0.245 54 V C 2.533 178.610 176.094 -0.029 0.000 1.045 54 V CA 1.890 64.174 62.300 -0.027 0.000 1.024 54 V CB -0.633 31.159 31.823 -0.052 0.000 0.651 54 V HN 0.492 nan 8.190 nan 0.000 0.449 55 M N 0.647 120.225 119.600 -0.036 0.000 2.476 55 M HA -0.021 4.459 4.480 0.000 0.000 0.262 55 M C 1.988 178.273 176.300 -0.025 0.000 1.079 55 M CA 1.535 56.812 55.300 -0.039 0.000 1.104 55 M CB -1.053 31.518 32.600 -0.048 0.000 1.409 55 M HN 0.633 nan 8.290 nan 0.000 0.467 56 S N -1.650 114.041 115.700 -0.015 0.000 2.559 56 S HA 0.114 4.584 4.470 0.000 0.000 0.226 56 S C 0.618 175.219 174.600 0.001 0.000 1.000 56 S CA -0.587 57.608 58.200 -0.009 0.000 0.948 56 S CB -0.129 63.066 63.200 -0.009 0.000 0.870 56 S HN 0.380 nan 8.310 nan 0.000 0.497 57 N N 2.221 120.927 118.700 0.010 0.000 2.438 57 N HA 0.230 4.970 4.740 0.000 0.000 0.267 57 N C 1.211 176.740 175.510 0.031 0.000 1.222 57 N CA 0.630 53.697 53.050 0.029 0.000 0.930 57 N CB 1.259 39.778 38.487 0.054 0.000 1.083 57 N HN 0.338 nan 8.380 nan 0.000 0.476 58 A N 5.244 128.073 122.820 0.016 0.000 1.940 58 A HA -0.149 4.171 4.320 0.000 0.000 0.219 58 A C 2.113 179.704 177.584 0.011 0.000 1.176 58 A CA 1.268 53.309 52.037 0.007 0.000 0.631 58 A CB -0.203 18.792 19.000 -0.009 0.000 0.814 58 A HN 0.789 nan 8.150 nan 0.000 0.446 59 K N -0.560 119.838 120.400 -0.003 0.000 2.097 59 K HA -0.031 4.289 4.320 0.000 0.000 0.205 59 K C 1.877 178.588 176.600 0.185 0.000 1.050 59 K CA 1.179 57.430 56.287 -0.060 0.000 0.938 59 K CB -0.216 32.040 32.500 -0.408 0.000 0.718 59 K HN 0.314 nan 8.250 nan 0.000 0.442 60 V N 1.800 121.857 119.914 0.240 0.000 2.295 60 V HA -0.281 3.839 4.120 0.000 0.000 0.246 60 V C 1.985 178.155 176.094 0.127 0.000 1.049 60 V CA 1.775 64.192 62.300 0.195 0.000 1.024 60 V CB -0.328 31.533 31.823 0.063 0.000 0.648 60 V HN 0.319 nan 8.190 nan 0.000 0.447 61 K N 0.333 120.777 120.400 0.074 0.000 2.057 61 K HA -0.126 4.194 4.320 0.000 0.000 0.207 61 K C 2.293 178.928 176.600 0.058 0.000 1.049 61 K CA 1.536 57.847 56.287 0.041 0.000 0.931 61 K CB -0.434 32.075 32.500 0.016 0.000 0.714 61 K HN 0.474 nan 8.250 nan 0.000 0.440 62 A N 0.890 123.756 122.820 0.077 0.000 1.898 62 A HA -0.202 4.118 4.320 0.000 0.000 0.216 62 A C 1.974 179.635 177.584 0.129 0.000 1.181 62 A CA 1.705 53.788 52.037 0.076 0.000 0.620 62 A CB -0.676 18.353 19.000 0.050 0.000 0.819 62 A HN 0.387 nan 8.150 nan 0.000 0.442 63 H N -0.559 118.590 119.070 0.131 0.000 2.428 63 H HA 0.064 4.620 4.556 -0.000 0.000 0.296 63 H C 2.105 177.516 175.328 0.138 0.000 1.062 63 H CA 1.531 57.699 56.048 0.199 0.000 1.350 63 H CB -0.374 29.637 29.762 0.415 0.000 1.403 63 H HN 0.348 nan 8.280 nan 0.000 0.533 64 G N 0.801 109.668 108.800 0.112 0.000 2.422 64 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 64 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 64 G C 1.715 176.609 174.900 -0.011 0.000 1.146 64 G CA 0.679 45.795 45.100 0.026 0.000 0.769 64 G HN 0.336 nan 8.290 nan 0.000 0.547 65 K N 0.572 120.972 120.400 -0.000 0.000 2.147 65 K HA -0.108 4.212 4.320 0.000 0.000 0.205 65 K C 2.264 178.867 176.600 0.006 0.000 1.049 65 K CA 0.992 57.280 56.287 0.002 0.000 0.936 65 K CB -0.072 32.432 32.500 0.006 0.000 0.722 65 K HN 0.077 nan 8.250 nan 0.000 0.446 66 K N 0.510 120.889 120.400 -0.034 0.000 2.103 66 K HA -0.023 4.297 4.320 0.000 0.000 0.204 66 K C 2.211 178.794 176.600 -0.028 0.000 1.052 66 K CA 0.641 56.901 56.287 -0.045 0.000 0.945 66 K CB -0.632 31.810 32.500 -0.097 0.000 0.722 66 K HN -0.008 nan 8.250 nan 0.000 0.443 67 V N 1.853 121.718 119.914 -0.081 0.000 2.358 67 V HA -0.170 3.950 4.120 0.000 0.000 0.246 67 V C 2.383 178.559 176.094 0.137 0.000 1.047 67 V CA 1.155 63.468 62.300 0.022 0.000 1.035 67 V CB -0.340 31.487 31.823 0.008 0.000 0.658 67 V HN 0.200 nan 8.190 nan 0.000 0.452 68 L N 0.146 121.437 121.223 0.112 0.000 2.056 68 L HA -0.169 4.171 4.340 0.000 0.000 0.207 68 L C 2.167 179.214 176.870 0.296 0.000 1.078 68 L CA 2.107 57.069 54.840 0.203 0.000 0.749 68 L CB -1.300 40.827 42.059 0.114 0.000 0.901 68 L HN 0.466 nan 8.230 nan 0.000 0.433 69 N N -0.733 118.080 118.700 0.189 0.000 2.244 69 N HA -0.173 4.567 4.740 0.000 0.000 0.183 69 N C 1.939 177.559 175.510 0.184 0.000 1.016 69 N CA 1.398 54.557 53.050 0.182 0.000 0.866 69 N CB 0.096 38.646 38.487 0.105 0.000 0.980 69 N HN 0.351 nan 8.380 nan 0.000 0.430 70 S N -0.266 115.548 115.700 0.189 0.000 2.423 70 S HA -0.096 4.374 4.470 0.000 0.000 0.231 70 S C 1.753 176.517 174.600 0.273 0.000 1.014 70 S CA 0.405 58.711 58.200 0.177 0.000 0.965 70 S CB -0.505 62.830 63.200 0.225 0.000 0.785 70 S HN 0.297 nan 8.310 nan 0.000 0.495 71 F N 2.410 122.472 119.950 0.187 0.000 2.146 71 F HA 0.039 4.566 4.527 -0.000 0.000 0.298 71 F C 2.671 178.485 175.800 0.024 0.000 1.096 71 F CA 1.364 59.447 58.000 0.137 0.000 1.275 71 F CB -0.479 38.591 39.000 0.118 0.000 1.008 71 F HN 0.179 nan 8.300 nan 0.000 0.480 72 S N -0.025 115.862 115.700 0.311 0.000 2.382 72 S HA -0.200 4.270 4.470 0.000 0.000 0.228 72 S C 1.543 176.166 174.600 0.039 0.000 1.027 72 S CA 1.480 59.806 58.200 0.211 0.000 0.991 72 S CB -0.381 63.032 63.200 0.354 0.000 0.823 72 S HN 0.414 nan 8.310 nan 0.000 0.469 73 D N 1.031 121.437 120.400 0.011 0.000 2.117 73 D HA -0.013 4.627 4.640 0.000 0.000 0.198 73 D C 2.157 178.356 176.300 -0.169 0.000 0.982 73 D CA 1.159 55.103 54.000 -0.093 0.000 0.828 73 D CB -0.827 39.883 40.800 -0.151 0.000 0.967 73 D HN 0.462 nan 8.370 nan 0.000 0.464 74 G N 0.559 109.255 108.800 -0.172 0.000 2.432 74 G HA2 -0.197 3.763 3.960 0.000 0.000 0.219 74 G HA3 -0.197 3.763 3.960 0.000 0.000 0.219 74 G C 1.594 176.376 174.900 -0.196 0.000 1.135 74 G CA 0.182 45.194 45.100 -0.147 0.000 0.767 74 G HN 0.177 nan 8.290 nan 0.000 0.550 75 L N 0.076 121.152 121.223 -0.246 0.000 2.201 75 L HA 0.096 4.436 4.340 0.000 0.000 0.212 75 L C 2.515 179.297 176.870 -0.147 0.000 1.105 75 L CA 1.309 56.001 54.840 -0.247 0.000 0.775 75 L CB -0.053 41.807 42.059 -0.331 0.000 0.913 75 L HN -0.002 nan 8.230 nan 0.000 0.440 76 K N -0.620 119.715 120.400 -0.109 0.000 2.186 76 K HA 0.125 4.445 4.320 0.000 0.000 0.202 76 K C 0.826 177.377 176.600 -0.082 0.000 1.052 76 K CA 0.643 56.887 56.287 -0.073 0.000 0.965 76 K CB -0.240 32.229 32.500 -0.051 0.000 0.746 76 K HN 0.373 nan 8.250 nan 0.000 0.457 77 N N 1.430 120.066 118.700 -0.106 0.000 2.451 77 N HA 0.109 4.849 4.740 0.000 0.000 0.264 77 N C 1.111 176.563 175.510 -0.096 0.000 1.167 77 N CA -0.016 52.972 53.050 -0.103 0.000 0.898 77 N CB 0.453 38.858 38.487 -0.137 0.000 1.176 77 N HN 0.040 nan 8.380 nan 0.000 0.507 78 L N 0.164 121.329 121.223 -0.096 0.000 2.137 78 L HA -0.238 4.102 4.340 0.000 0.000 0.213 78 L C 1.979 178.809 176.870 -0.066 0.000 1.085 78 L CA 1.308 56.092 54.840 -0.093 0.000 0.760 78 L CB -0.150 41.849 42.059 -0.101 0.000 0.893 78 L HN 0.092 nan 8.230 nan 0.000 0.434 79 D N -0.174 120.192 120.400 -0.057 0.000 2.097 79 D HA -0.168 4.472 4.640 0.000 0.000 0.195 79 D C 1.185 177.461 176.300 -0.040 0.000 0.989 79 D CA 1.120 55.095 54.000 -0.042 0.000 0.827 79 D CB 0.016 40.791 40.800 -0.041 0.000 0.966 79 D HN 0.073 nan 8.370 nan 0.000 0.456 80 N N 0.306 118.975 118.700 -0.052 0.000 2.818 80 N HA 0.041 4.781 4.740 0.000 0.000 0.301 80 N C 0.577 176.050 175.510 -0.062 0.000 1.821 80 N CA -0.186 52.831 53.050 -0.055 0.000 0.930 80 N CB 0.146 38.595 38.487 -0.063 0.000 1.263 80 N HN -0.045 nan 8.380 nan 0.000 0.487 81 L N 1.114 122.320 121.223 -0.028 0.000 2.046 81 L HA -0.109 4.231 4.340 0.000 0.000 0.208 81 L C 1.698 178.611 176.870 0.073 0.000 1.077 81 L CA 1.572 56.442 54.840 0.049 0.000 0.747 81 L CB -0.717 41.384 42.059 0.071 0.000 0.896 81 L HN 0.303 nan 8.230 nan 0.000 0.432 82 K N -0.309 120.087 120.400 -0.007 0.000 2.034 82 K HA -0.162 4.158 4.320 0.000 0.000 0.214 82 K C 2.065 178.581 176.600 -0.140 0.000 1.051 82 K CA 1.541 57.775 56.287 -0.088 0.000 0.931 82 K CB -1.253 31.177 32.500 -0.116 0.000 0.715 82 K HN 0.370 nan 8.250 nan 0.000 0.446 83 G N -0.143 108.582 108.800 -0.125 0.000 2.394 83 G HA2 -0.193 3.767 3.960 0.000 0.000 0.215 83 G HA3 -0.193 3.767 3.960 0.000 0.000 0.215 83 G C 1.457 176.261 174.900 -0.159 0.000 1.165 83 G CA 1.143 46.163 45.100 -0.133 0.000 0.784 83 G HN 0.296 nan 8.290 nan 0.000 0.535 84 T N 0.727 115.155 114.554 -0.210 0.000 2.759 84 T HA -0.085 4.265 4.350 0.000 0.000 0.269 84 T C 1.574 175.929 174.700 -0.574 0.000 1.042 84 T CA 0.922 62.784 62.100 -0.396 0.000 1.140 84 T CB -0.275 68.284 68.868 -0.516 0.000 0.864 84 T HN 0.296 nan 8.240 nan 0.000 0.455 85 F N 0.159 120.029 119.950 -0.134 0.000 2.653 85 F HA 0.514 5.041 4.527 -0.000 0.000 0.304 85 F C 2.052 177.778 175.800 -0.124 0.000 1.092 85 F CA -0.503 57.417 58.000 -0.135 0.000 1.279 85 F CB -0.113 38.785 39.000 -0.170 0.000 1.044 85 F HN 0.063 nan 8.300 nan 0.000 0.564 86 A N 0.418 123.225 122.820 -0.021 0.000 1.883 86 A HA -0.262 4.058 4.320 0.000 0.000 0.217 86 A C 2.253 179.842 177.584 0.008 0.000 1.186 86 A CA 1.936 53.951 52.037 -0.037 0.000 0.624 86 A CB -0.396 18.550 19.000 -0.089 0.000 0.822 86 A HN 0.193 nan 8.150 nan 0.000 0.444 87 K N -0.037 120.359 120.400 -0.007 0.000 2.057 87 K HA 0.053 4.373 4.320 0.000 0.000 0.206 87 K C 1.742 178.368 176.600 0.043 0.000 1.050 87 K CA 1.300 57.590 56.287 0.006 0.000 0.935 87 K CB -0.587 31.905 32.500 -0.013 0.000 0.715 87 K HN 0.476 nan 8.250 nan 0.000 0.439 88 L N 0.160 121.434 121.223 0.086 0.000 2.201 88 L HA -0.111 4.229 4.340 0.000 0.000 0.212 88 L C 2.410 179.385 176.870 0.175 0.000 1.105 88 L CA 1.198 56.143 54.840 0.175 0.000 0.775 88 L CB -0.486 41.722 42.059 0.248 0.000 0.913 88 L HN 0.264 nan 8.230 nan 0.000 0.440 89 S N -0.078 115.666 115.700 0.073 0.000 2.356 89 S HA -0.272 4.198 4.470 0.000 0.000 0.223 89 S C 1.950 176.537 174.600 -0.021 0.000 1.032 89 S CA 1.799 59.999 58.200 -0.000 0.000 1.005 89 S CB -0.106 63.113 63.200 0.031 0.000 0.867 89 S HN 0.471 nan 8.310 nan 0.000 0.449 90 E N -0.024 120.171 120.200 -0.009 0.000 2.085 90 E HA -0.193 4.157 4.350 0.000 0.000 0.194 90 E C 2.131 178.695 176.600 -0.060 0.000 0.994 90 E CA 1.441 57.812 56.400 -0.049 0.000 0.801 90 E CB -0.301 29.385 29.700 -0.023 0.000 0.743 90 E HN 0.494 nan 8.360 nan 0.000 0.453 91 L N 0.808 122.021 121.223 -0.017 0.000 1.955 91 L HA -0.215 4.125 4.340 0.000 0.000 0.213 91 L C 2.082 178.874 176.870 -0.131 0.000 1.072 91 L CA 2.363 57.157 54.840 -0.077 0.000 0.755 91 L CB -0.831 41.178 42.059 -0.084 0.000 0.888 91 L HN 0.193 nan 8.230 nan 0.000 0.432 92 H N -1.604 117.434 119.070 -0.054 0.000 2.456 92 H HA -0.113 4.443 4.556 -0.000 0.000 0.296 92 H C 2.163 177.481 175.328 -0.016 0.000 1.079 92 H CA 1.722 57.772 56.048 0.003 0.000 1.322 92 H CB -0.478 29.356 29.762 0.120 0.000 1.388 92 H HN 0.446 nan 8.280 nan 0.000 0.538 93 C N -0.388 118.878 119.300 -0.057 0.000 2.611 93 C HA 0.005 4.465 4.460 0.000 0.000 0.283 93 C C 2.296 177.128 174.990 -0.262 0.000 1.340 93 C CA 0.181 59.026 59.018 -0.288 0.000 1.716 93 C CB -0.146 27.035 27.740 -0.932 0.000 2.134 93 C HN 0.523 nan 8.230 nan 0.000 0.526 94 D N 1.082 121.324 120.400 -0.264 0.000 2.081 94 D HA -0.116 4.524 4.640 0.000 0.000 0.194 94 D C 2.140 178.171 176.300 -0.449 0.000 0.986 94 D CA 1.419 55.260 54.000 -0.265 0.000 0.837 94 D CB -0.277 40.441 40.800 -0.137 0.000 0.985 94 D HN 0.231 nan 8.370 nan 0.000 0.448 95 K N -0.206 120.020 120.400 -0.290 0.000 2.186 95 K HA 0.164 4.484 4.320 0.000 0.000 0.202 95 K C 1.953 178.419 176.600 -0.224 0.000 1.052 95 K CA 0.540 56.695 56.287 -0.221 0.000 0.965 95 K CB -0.023 32.410 32.500 -0.111 0.000 0.746 95 K HN 0.104 nan 8.250 nan 0.000 0.457 96 L N -0.893 120.192 121.223 -0.229 0.000 2.298 96 L HA 0.062 4.402 4.340 0.000 0.000 0.209 96 L C -0.078 176.868 176.870 0.127 0.000 1.084 96 L CA 0.113 54.915 54.840 -0.063 0.000 0.816 96 L CB -0.217 41.755 42.059 -0.146 0.000 0.967 96 L HN 0.356 nan 8.230 nan 0.000 0.460 97 H N -0.503 118.667 119.070 0.167 0.000 2.756 97 H HA -0.104 4.452 4.556 0.000 0.000 0.315 97 H C -0.346 175.133 175.328 0.252 0.000 1.210 97 H CA 0.082 56.277 56.048 0.244 0.000 1.150 97 H CB -2.090 27.798 29.762 0.210 0.000 1.463 97 H HN 0.040 nan 8.280 nan 0.000 0.427 98 V N 1.155 121.184 119.914 0.190 0.000 2.432 98 V HA 0.027 4.147 4.120 0.000 0.000 0.271 98 V C 1.054 177.130 176.094 -0.030 0.000 1.046 98 V CA -0.271 61.971 62.300 -0.097 0.000 0.945 98 V CB 1.498 33.163 31.823 -0.264 0.000 0.992 98 V HN 0.361 nan 8.190 nan 0.000 0.471 99 D N 6.256 126.621 120.400 -0.058 0.000 2.455 99 D HA 0.114 4.754 4.640 0.000 0.000 0.241 99 D C -1.501 174.510 176.300 -0.481 0.000 1.138 99 D CA -0.935 52.944 54.000 -0.202 0.000 0.877 99 D CB 1.468 42.197 40.800 -0.118 0.000 1.187 99 D HN 0.292 nan 8.370 nan 0.000 0.451 100 P HA -0.180 nan 4.420 nan 0.000 0.217 100 P C 0.874 177.890 177.300 -0.473 0.000 1.148 100 P CA 0.910 63.602 63.100 -0.680 0.000 0.828 100 P CB 0.148 31.776 31.700 -0.119 0.000 0.783 101 E N 0.497 120.540 120.200 -0.261 0.000 2.171 101 E HA -0.242 4.108 4.350 0.000 0.000 0.197 101 E C 1.351 177.874 176.600 -0.127 0.000 0.997 101 E CA 1.874 58.194 56.400 -0.134 0.000 0.810 101 E CB -1.133 28.512 29.700 -0.092 0.000 0.738 101 E HN 0.320 nan 8.360 nan 0.000 0.467 102 N N -1.129 117.446 118.700 -0.208 0.000 2.396 102 N HA -0.047 4.693 4.740 0.000 0.000 0.180 102 N C 0.964 176.461 175.510 -0.022 0.000 1.028 102 N CA 0.818 53.802 53.050 -0.109 0.000 0.893 102 N CB -0.109 38.345 38.487 -0.055 0.000 0.967 102 N HN 0.128 nan 8.380 nan 0.000 0.440 103 F N 1.574 121.515 119.950 -0.014 0.000 2.186 103 F HA -0.024 4.503 4.527 0.000 0.000 0.299 103 F C 2.296 178.083 175.800 -0.022 0.000 1.090 103 F CA 0.728 58.705 58.000 -0.039 0.000 1.307 103 F CB -0.690 38.272 39.000 -0.063 0.000 1.019 103 F HN 0.002 nan 8.300 nan 0.000 0.489 104 K N 0.996 121.483 120.400 0.145 0.000 2.057 104 K HA -0.140 4.180 4.320 0.000 0.000 0.206 104 K C 2.060 178.684 176.600 0.041 0.000 1.050 104 K CA 1.175 57.513 56.287 0.085 0.000 0.935 104 K CB -0.362 32.167 32.500 0.050 0.000 0.715 104 K HN 0.283 nan 8.250 nan 0.000 0.439 105 L N 0.953 122.159 121.223 -0.029 0.000 2.046 105 L HA -0.192 4.148 4.340 0.000 0.000 0.208 105 L C 2.600 179.458 176.870 -0.020 0.000 1.077 105 L CA 0.501 55.266 54.840 -0.126 0.000 0.747 105 L CB -0.496 41.304 42.059 -0.432 0.000 0.896 105 L HN 0.213 nan 8.230 nan 0.000 0.432 106 L N 0.406 121.648 121.223 0.032 0.000 2.093 106 L HA -0.038 4.302 4.340 0.000 0.000 0.208 106 L C 2.339 179.243 176.870 0.056 0.000 1.085 106 L CA 1.998 56.874 54.840 0.061 0.000 0.755 106 L CB -1.095 41.021 42.059 0.096 0.000 0.904 106 L HN 0.116 nan 8.230 nan 0.000 0.435 107 G N -0.779 108.071 108.800 0.083 0.000 2.421 107 G HA2 -0.316 3.644 3.960 0.000 0.000 0.216 107 G HA3 -0.316 3.644 3.960 0.000 0.000 0.216 107 G C 1.448 176.399 174.900 0.085 0.000 1.171 107 G CA 0.992 46.152 45.100 0.100 0.000 0.775 107 G HN 0.572 nan 8.290 nan 0.000 0.543 108 N N 0.016 118.768 118.700 0.085 0.000 2.188 108 N HA -0.105 4.635 4.740 0.000 0.000 0.184 108 N C 2.350 177.907 175.510 0.079 0.000 1.018 108 N CA 1.174 54.281 53.050 0.094 0.000 0.858 108 N CB -0.070 38.476 38.487 0.099 0.000 0.989 108 N HN 0.289 nan 8.380 nan 0.000 0.426 109 V N 0.295 120.254 119.914 0.075 0.000 2.667 109 V HA -0.043 4.077 4.120 0.000 0.000 0.252 109 V C 1.759 177.841 176.094 -0.021 0.000 1.065 109 V CA 1.023 63.350 62.300 0.046 0.000 1.083 109 V CB -0.519 31.348 31.823 0.073 0.000 0.692 109 V HN 0.319 nan 8.190 nan 0.000 0.468 110 L N -0.025 121.178 121.223 -0.034 0.000 2.046 110 L HA -0.087 4.253 4.340 0.000 0.000 0.208 110 L C 2.588 179.394 176.870 -0.107 0.000 1.077 110 L CA 2.299 57.080 54.840 -0.098 0.000 0.747 110 L CB -0.298 41.667 42.059 -0.157 0.000 0.896 110 L HN 0.339 nan 8.230 nan 0.000 0.432 111 V N -0.399 119.495 119.914 -0.034 0.000 2.332 111 V HA -0.349 3.771 4.120 0.000 0.000 0.248 111 V C 2.719 178.730 176.094 -0.138 0.000 1.055 111 V CA 1.921 64.213 62.300 -0.013 0.000 1.038 111 V CB -0.707 31.217 31.823 0.168 0.000 0.651 111 V HN 0.593 nan 8.190 nan 0.000 0.450 112 C N -0.785 118.475 119.300 -0.067 0.000 2.425 112 C HA -0.096 4.364 4.460 0.000 0.000 0.277 112 C C 2.748 177.655 174.990 -0.138 0.000 1.280 112 C CA 0.812 59.783 59.018 -0.078 0.000 1.744 112 C CB -0.794 26.929 27.740 -0.029 0.000 1.989 112 C HN 0.449 nan 8.230 nan 0.000 0.491 113 V N 0.882 120.705 119.914 -0.151 0.000 2.358 113 V HA -0.192 3.928 4.120 0.000 0.000 0.246 113 V C 2.310 178.302 176.094 -0.170 0.000 1.047 113 V CA 1.735 63.950 62.300 -0.141 0.000 1.035 113 V CB -0.551 31.191 31.823 -0.135 0.000 0.658 113 V HN 0.553 nan 8.190 nan 0.000 0.452 114 L N 0.042 121.059 121.223 -0.345 0.000 2.083 114 L HA -0.141 4.199 4.340 0.000 0.000 0.209 114 L C 2.722 179.202 176.870 -0.650 0.000 1.083 114 L CA 1.531 56.063 54.840 -0.513 0.000 0.752 114 L CB -0.811 40.912 42.059 -0.560 0.000 0.899 114 L HN 0.362 nan 8.230 nan 0.000 0.433 115 A N -0.788 121.550 122.820 -0.804 0.000 1.898 115 A HA -0.269 4.051 4.320 0.000 0.000 0.216 115 A C 2.308 179.780 177.584 -0.186 0.000 1.181 115 A CA 1.634 53.355 52.037 -0.526 0.000 0.620 115 A CB -0.904 17.927 19.000 -0.282 0.000 0.819 115 A HN 0.525 nan 8.150 nan 0.000 0.442 116 H N -0.973 117.937 119.070 -0.266 0.000 2.387 116 H HA -0.171 4.385 4.556 0.000 0.000 0.299 116 H C 1.857 176.983 175.328 -0.335 0.000 1.090 116 H CA 2.223 58.120 56.048 -0.252 0.000 1.332 116 H CB -0.199 29.403 29.762 -0.266 0.000 1.386 116 H HN 0.686 nan 8.280 nan 0.000 0.516 117 H N -1.289 117.605 119.070 -0.293 0.000 2.448 117 H HA 0.058 4.614 4.556 -0.000 0.000 0.292 117 H C 1.677 176.712 175.328 -0.489 0.000 1.035 117 H CA 1.462 57.222 56.048 -0.479 0.000 1.349 117 H CB 0.041 29.359 29.762 -0.740 0.000 1.425 117 H HN 0.290 nan 8.280 nan 0.000 0.539 118 F N -0.662 119.295 119.950 0.012 0.000 2.714 118 F HA 0.166 4.693 4.527 -0.000 0.000 0.294 118 F C 1.989 177.815 175.800 0.043 0.000 1.120 118 F CA 0.008 58.034 58.000 0.044 0.000 1.398 118 F CB 0.360 39.428 39.000 0.113 0.000 1.120 118 F HN 0.305 nan 8.300 nan 0.000 0.589 119 G N 1.455 110.339 108.800 0.140 0.000 2.629 119 G HA2 -0.392 3.568 3.960 0.000 0.000 0.313 119 G HA3 -0.392 3.568 3.960 0.000 0.000 0.313 119 G C 1.248 176.254 174.900 0.176 0.000 1.217 119 G CA 0.558 45.717 45.100 0.098 0.000 0.994 119 G HN 0.135 nan 8.290 nan 0.000 0.549 120 K N 1.330 121.809 120.400 0.131 0.000 2.147 120 K HA -0.057 4.263 4.320 0.000 0.000 0.205 120 K C 2.420 179.105 176.600 0.142 0.000 1.049 120 K CA 1.834 58.193 56.287 0.121 0.000 0.936 120 K CB -0.390 32.156 32.500 0.077 0.000 0.722 120 K HN 0.766 nan 8.250 nan 0.000 0.446 121 E N -0.363 119.938 120.200 0.167 0.000 2.265 121 E HA -0.134 4.216 4.350 0.000 0.000 0.196 121 E C 0.285 176.997 176.600 0.186 0.000 0.996 121 E CA 0.260 56.739 56.400 0.132 0.000 0.832 121 E CB -0.133 29.616 29.700 0.081 0.000 0.756 121 E HN 0.087 nan 8.360 nan 0.000 0.491 122 F N 2.904 122.931 119.950 0.128 0.000 2.640 122 F HA 0.044 4.571 4.527 -0.000 0.000 0.354 122 F C 0.602 176.472 175.800 0.116 0.000 1.213 122 F CA -0.465 57.627 58.000 0.153 0.000 1.314 122 F CB -0.478 38.652 39.000 0.217 0.000 1.679 122 F HN -0.200 nan 8.300 nan 0.000 0.622 123 T N 0.916 115.461 114.554 -0.016 0.000 2.748 123 T HA 0.143 4.493 4.350 0.000 0.000 0.304 123 T C -1.544 173.089 174.700 -0.112 0.000 1.041 123 T CA -1.280 60.803 62.100 -0.029 0.000 1.033 123 T CB 0.825 69.680 68.868 -0.022 0.000 0.995 123 T HN 0.148 nan 8.240 nan 0.000 0.536 124 P HA -0.079 nan 4.420 nan 0.000 0.218 124 P C 1.607 178.864 177.300 -0.072 0.000 1.148 124 P CA 1.030 64.105 63.100 -0.042 0.000 0.822 124 P CB 0.013 31.711 31.700 -0.003 0.000 0.784 125 Q N -0.985 118.773 119.800 -0.069 0.000 2.046 125 Q HA -0.088 4.253 4.340 0.000 0.000 0.200 125 Q C 2.146 178.084 176.000 -0.102 0.000 0.975 125 Q CA 1.251 57.015 55.803 -0.065 0.000 0.836 125 Q CB -1.411 27.301 28.738 -0.044 0.000 0.896 125 Q HN 0.077 nan 8.270 nan 0.000 0.428 126 V N 0.752 120.570 119.914 -0.160 0.000 2.343 126 V HA -0.303 3.817 4.120 0.000 0.000 0.247 126 V C 2.353 178.287 176.094 -0.266 0.000 1.051 126 V CA 2.122 64.305 62.300 -0.195 0.000 1.036 126 V CB -0.659 31.022 31.823 -0.237 0.000 0.654 126 V HN 0.464 nan 8.190 nan 0.000 0.451 127 Q N 0.141 119.636 119.800 -0.508 0.000 2.096 127 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 127 Q C 2.243 178.238 176.000 -0.010 0.000 0.982 127 Q CA 2.143 57.741 55.803 -0.341 0.000 0.850 127 Q CB -0.316 28.306 28.738 -0.194 0.000 0.901 127 Q HN 0.613 nan 8.270 nan 0.000 0.422 128 A N 0.825 123.625 122.820 -0.033 0.000 1.908 128 A HA -0.152 4.168 4.320 0.000 0.000 0.218 128 A C 2.301 179.887 177.584 0.004 0.000 1.181 128 A CA 1.829 53.869 52.037 0.005 0.000 0.627 128 A CB -1.038 17.958 19.000 -0.007 0.000 0.818 128 A HN 0.594 nan 8.150 nan 0.000 0.445 129 A N -1.660 121.140 122.820 -0.035 0.000 1.902 129 A HA -0.072 4.248 4.320 0.000 0.000 0.217 129 A C 2.084 179.622 177.584 -0.076 0.000 1.181 129 A CA 1.560 53.543 52.037 -0.091 0.000 0.623 129 A CB -0.765 18.135 19.000 -0.166 0.000 0.818 129 A HN 0.566 nan 8.150 nan 0.000 0.443 130 Y N 0.208 120.528 120.300 0.033 0.000 2.293 130 Y HA -0.150 4.400 4.550 -0.000 0.000 0.291 130 Y C 2.748 178.718 175.900 0.117 0.000 1.137 130 Y CA 1.503 59.677 58.100 0.124 0.000 1.202 130 Y CB -0.046 38.573 38.460 0.264 0.000 0.990 130 Y HN 0.324 nan 8.280 nan 0.000 0.537 131 Q N 0.415 120.349 119.800 0.224 0.000 2.167 131 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 131 Q C 1.944 177.992 176.000 0.080 0.000 0.970 131 Q CA 1.248 57.144 55.803 0.155 0.000 0.855 131 Q CB -0.211 28.595 28.738 0.114 0.000 0.911 131 Q HN 0.517 nan 8.270 nan 0.000 0.438 132 K N 0.008 120.418 120.400 0.018 0.000 2.057 132 K HA -0.053 4.267 4.320 0.000 0.000 0.206 132 K C 2.207 178.768 176.600 -0.064 0.000 1.050 132 K CA 1.045 57.291 56.287 -0.069 0.000 0.935 132 K CB 0.004 32.413 32.500 -0.151 0.000 0.715 132 K HN -0.009 nan 8.250 nan 0.000 0.439 133 V N 1.057 120.953 119.914 -0.030 0.000 2.307 133 V HA -0.201 3.919 4.120 0.000 0.000 0.245 133 V C 2.274 178.358 176.094 -0.017 0.000 1.045 133 V CA 1.385 63.649 62.300 -0.059 0.000 1.024 133 V CB -0.289 31.500 31.823 -0.057 0.000 0.651 133 V HN 0.078 nan 8.190 nan 0.000 0.449 134 V N 0.161 120.163 119.914 0.146 0.000 2.407 134 V HA -0.241 3.879 4.120 0.000 0.000 0.248 134 V C 2.655 178.792 176.094 0.071 0.000 1.055 134 V CA 2.021 64.438 62.300 0.196 0.000 1.049 134 V CB -0.763 31.221 31.823 0.269 0.000 0.662 134 V HN 0.563 nan 8.190 nan 0.000 0.455 135 A N -0.014 122.831 122.820 0.043 0.000 1.930 135 A HA -0.038 4.282 4.320 0.000 0.000 0.217 135 A C 2.374 179.947 177.584 -0.019 0.000 1.175 135 A CA 1.727 53.777 52.037 0.020 0.000 0.627 135 A CB -1.030 17.975 19.000 0.009 0.000 0.815 135 A HN 0.528 nan 8.150 nan 0.000 0.443 136 G N -0.458 108.306 108.800 -0.060 0.000 2.418 136 G HA2 -0.099 3.861 3.960 0.000 0.000 0.217 136 G HA3 -0.099 3.861 3.960 0.000 0.000 0.217 136 G C 1.493 176.309 174.900 -0.140 0.000 1.158 136 G CA 1.255 46.303 45.100 -0.088 0.000 0.771 136 G HN 0.307 nan 8.290 nan 0.000 0.545 137 V N 1.578 121.355 119.914 -0.229 0.000 2.358 137 V HA -0.106 4.014 4.120 0.000 0.000 0.246 137 V C 3.324 179.170 176.094 -0.413 0.000 1.047 137 V CA 1.942 63.964 62.300 -0.464 0.000 1.035 137 V CB -0.873 30.606 31.823 -0.572 0.000 0.658 137 V HN 0.465 nan 8.190 nan 0.000 0.452 138 A N 0.456 123.170 122.820 -0.178 0.000 1.933 138 A HA -0.278 4.042 4.320 0.000 0.000 0.218 138 A C 2.035 179.640 177.584 0.035 0.000 1.175 138 A CA 2.390 54.406 52.037 -0.034 0.000 0.628 138 A CB -0.844 18.221 19.000 0.109 0.000 0.814 138 A HN 0.700 nan 8.150 nan 0.000 0.444 139 N N -0.095 118.621 118.700 0.026 0.000 2.216 139 N HA 0.021 4.761 4.740 0.000 0.000 0.183 139 N C 1.893 177.449 175.510 0.076 0.000 1.017 139 N CA 0.939 54.052 53.050 0.106 0.000 0.861 139 N CB -0.228 38.319 38.487 0.100 0.000 0.986 139 N HN 0.486 nan 8.380 nan 0.000 0.428 140 A N 0.888 123.685 122.820 -0.040 0.000 1.930 140 A HA -0.040 4.280 4.320 0.000 0.000 0.217 140 A C 2.053 179.598 177.584 -0.065 0.000 1.175 140 A CA 0.967 52.985 52.037 -0.032 0.000 0.627 140 A CB -0.551 18.432 19.000 -0.029 0.000 0.815 140 A HN 0.183 nan 8.150 nan 0.000 0.443 141 L N -1.103 119.969 121.223 -0.252 0.000 2.217 141 L HA -0.048 4.292 4.340 0.000 0.000 0.211 141 L C 2.632 179.437 176.870 -0.108 0.000 1.107 141 L CA 0.800 55.418 54.840 -0.369 0.000 0.783 141 L CB -0.153 41.320 42.059 -0.977 0.000 0.919 141 L HN 0.407 nan 8.230 nan 0.000 0.442 142 A N -1.598 121.277 122.820 0.092 0.000 2.251 142 A HA -0.120 4.200 4.320 0.000 0.000 0.209 142 A C 1.849 179.293 177.584 -0.235 0.000 1.187 142 A CA 0.379 52.527 52.037 0.184 0.000 0.823 142 A CB -0.716 18.479 19.000 0.325 0.000 0.846 142 A HN 0.511 nan 8.150 nan 0.000 0.486 143 H N 0.546 119.500 119.070 -0.193 0.000 2.357 143 H HA -0.165 4.391 4.556 0.000 0.000 0.296 143 H C 1.451 176.662 175.328 -0.195 0.000 1.108 143 H CA 2.245 58.199 56.048 -0.158 0.000 1.273 143 H CB 0.003 29.746 29.762 -0.031 0.000 1.367 143 H HN 0.224 nan 8.280 nan 0.000 0.498 144 K N -0.228 120.022 120.400 -0.250 0.000 2.574 144 K HA -0.053 4.267 4.320 0.000 0.000 0.193 144 K C 0.215 176.617 176.600 -0.331 0.000 1.035 144 K CA 0.544 56.639 56.287 -0.320 0.000 0.982 144 K CB -0.091 32.246 32.500 -0.272 0.000 0.795 144 K HN 0.524 nan 8.250 nan 0.000 0.491 145 Y N -1.342 118.783 120.300 -0.290 0.000 2.481 145 Y HA 0.191 4.741 4.550 -0.000 0.000 0.247 145 Y C 0.323 176.206 175.900 -0.028 0.000 1.151 145 Y CA -0.544 57.452 58.100 -0.172 0.000 1.238 145 Y CB 0.270 38.637 38.460 -0.154 0.000 1.179 145 Y HN -0.006 nan 8.280 nan 0.000 0.524 146 H N 0.000 119.097 119.070 0.046 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.049 56.048 0.002 0.000 1.023 146 H CB 0.000 29.769 29.762 0.011 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496