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 1y85_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 0.000 176.105 176.094 0.018 0.000 1.182 1 V CA 0.000 62.303 62.300 0.006 0.000 1.235 1 V CB 0.000 31.825 31.823 0.002 0.000 1.184 2 L N 2.943 124.185 121.223 0.032 0.000 2.313 2 L HA 0.539 4.878 4.340 -0.002 0.000 0.282 2 L C 0.948 177.834 176.870 0.027 0.000 1.092 2 L CA 0.117 54.983 54.840 0.044 0.000 0.831 2 L CB 1.447 43.553 42.059 0.077 0.000 1.159 2 L HN 0.978 nan 8.230 nan 0.000 0.442 3 S N 3.138 118.850 115.700 0.020 0.000 2.645 3 S HA 0.370 4.839 4.470 -0.002 0.000 0.266 3 S C -1.887 172.718 174.600 0.008 0.000 1.258 3 S CA -1.205 57.002 58.200 0.010 0.000 0.990 3 S CB 1.235 64.438 63.200 0.006 0.000 0.967 3 S HN 0.369 nan 8.310 nan 0.000 0.556 4 P HA -0.050 nan 4.420 nan 0.000 0.215 4 P C 1.624 178.922 177.300 -0.003 0.000 1.153 4 P CA 1.976 65.076 63.100 0.000 0.000 0.853 4 P CB -0.308 31.392 31.700 -0.001 0.000 0.788 5 A N 0.099 122.917 122.820 -0.003 0.000 1.865 5 A HA -0.263 4.056 4.320 -0.002 0.000 0.217 5 A C 2.095 179.675 177.584 -0.007 0.000 1.191 5 A CA 2.272 54.305 52.037 -0.006 0.000 0.623 5 A CB -1.586 17.411 19.000 -0.005 0.000 0.826 5 A HN 0.101 nan 8.150 nan 0.000 0.444 6 D N -0.257 120.142 120.400 -0.001 0.000 2.116 6 D HA -0.164 4.475 4.640 -0.002 0.000 0.193 6 D C 1.957 178.246 176.300 -0.017 0.000 0.998 6 D CA 1.664 55.666 54.000 0.003 0.000 0.836 6 D CB -0.289 40.527 40.800 0.026 0.000 0.951 6 D HN 0.543 nan 8.370 nan 0.000 0.449 7 K N -0.077 120.313 120.400 -0.016 0.000 2.057 7 K HA -0.067 4.252 4.320 -0.002 0.000 0.207 7 K C 2.217 178.788 176.600 -0.050 0.000 1.049 7 K CA 1.191 57.455 56.287 -0.038 0.000 0.931 7 K CB -0.169 32.320 32.500 -0.018 0.000 0.714 7 K HN 0.059 nan 8.250 nan 0.000 0.440 8 T N 1.146 115.682 114.554 -0.029 0.000 2.777 8 T HA -0.103 4.246 4.350 -0.002 0.000 0.266 8 T C 1.508 176.194 174.700 -0.023 0.000 1.040 8 T CA 1.413 63.499 62.100 -0.022 0.000 1.141 8 T CB -0.348 68.512 68.868 -0.013 0.000 0.868 8 T HN 0.332 nan 8.240 nan 0.000 0.444 9 N N 0.471 119.156 118.700 -0.024 0.000 2.069 9 N HA -0.103 4.636 4.740 -0.002 0.000 0.191 9 N C 1.860 177.356 175.510 -0.023 0.000 1.031 9 N CA 1.025 54.064 53.050 -0.018 0.000 0.852 9 N CB -0.226 38.252 38.487 -0.015 0.000 1.018 9 N HN 0.113 nan 8.380 nan 0.000 0.423 10 V N 1.757 121.625 119.914 -0.077 0.000 2.358 10 V HA -0.193 3.926 4.120 -0.002 0.000 0.246 10 V C 2.089 178.123 176.094 -0.100 0.000 1.047 10 V CA 1.540 63.739 62.300 -0.170 0.000 1.035 10 V CB -0.339 31.213 31.823 -0.451 0.000 0.658 10 V HN 0.279 nan 8.190 nan 0.000 0.452 11 K N 0.070 120.422 120.400 -0.080 0.000 2.148 11 K HA -0.087 4.232 4.320 -0.002 0.000 0.204 11 K C 2.267 178.892 176.600 0.042 0.000 1.050 11 K CA 1.366 57.644 56.287 -0.014 0.000 0.942 11 K CB -0.327 32.156 32.500 -0.029 0.000 0.724 11 K HN 0.481 nan 8.250 nan 0.000 0.446 12 A N 1.790 124.624 122.820 0.023 0.000 1.841 12 A HA -0.080 4.239 4.320 -0.002 0.000 0.214 12 A C 2.441 180.058 177.584 0.055 0.000 1.195 12 A CA 1.837 53.893 52.037 0.031 0.000 0.611 12 A CB -0.778 18.232 19.000 0.017 0.000 0.835 12 A HN 0.298 nan 8.150 nan 0.000 0.443 13 A N -1.728 121.137 122.820 0.076 0.000 1.902 13 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 13 A C 2.151 179.809 177.584 0.124 0.000 1.181 13 A CA 1.381 53.484 52.037 0.110 0.000 0.623 13 A CB -0.938 18.152 19.000 0.151 0.000 0.818 13 A HN 0.825 nan 8.150 nan 0.000 0.443 14 W N 0.810 122.100 121.300 -0.017 0.000 2.374 14 W HA -0.137 4.522 4.660 -0.001 0.000 0.288 14 W C 2.081 178.598 176.519 -0.003 0.000 1.218 14 W CA 1.429 58.767 57.345 -0.012 0.000 1.245 14 W CB -0.398 29.020 29.460 -0.070 0.000 1.126 14 W HN 0.405 nan 8.180 nan 0.000 0.545 15 G N 1.021 109.864 108.800 0.071 0.000 2.440 15 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.218 15 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.218 15 G C 1.575 176.437 174.900 -0.063 0.000 1.154 15 G CA 0.906 46.011 45.100 0.008 0.000 0.767 15 G HN 0.047 nan 8.290 nan 0.000 0.552 16 K N 0.395 120.764 120.400 -0.052 0.000 2.148 16 K HA 0.031 4.349 4.320 -0.002 0.000 0.204 16 K C 2.627 179.165 176.600 -0.104 0.000 1.050 16 K CA 0.534 56.792 56.287 -0.048 0.000 0.942 16 K CB -0.881 31.617 32.500 -0.003 0.000 0.724 16 K HN 0.298 nan 8.250 nan 0.000 0.446 17 V N 0.713 120.488 119.914 -0.232 0.000 2.287 17 V HA -0.229 3.890 4.120 -0.002 0.000 0.248 17 V C 1.883 177.749 176.094 -0.381 0.000 1.053 17 V CA 1.821 63.884 62.300 -0.394 0.000 1.027 17 V CB -1.347 29.958 31.823 -0.863 0.000 0.646 17 V HN 0.570 nan 8.190 nan 0.000 0.447 18 G N 0.234 108.826 108.800 -0.346 0.000 2.672 18 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.324 18 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.324 18 G C 1.014 175.754 174.900 -0.267 0.000 1.286 18 G CA 0.819 45.787 45.100 -0.221 0.000 1.004 18 G HN 1.291 nan 8.290 nan 0.000 0.548 19 A N -0.792 121.879 122.820 -0.249 0.000 2.252 19 A HA 0.277 4.595 4.320 -0.002 0.000 0.207 19 A C 1.633 178.895 177.584 -0.536 0.000 1.194 19 A CA 1.656 53.494 52.037 -0.330 0.000 0.809 19 A CB -0.416 18.400 19.000 -0.306 0.000 0.814 19 A HN 0.685 nan 8.150 nan 0.000 0.482 20 H N -1.403 117.355 119.070 -0.520 0.000 2.592 20 H HA 0.232 4.787 4.556 -0.002 0.000 0.265 20 H C 2.366 177.122 175.328 -0.954 0.000 0.955 20 H CA 0.644 56.193 56.048 -0.831 0.000 1.175 20 H CB 0.092 29.058 29.762 -1.327 0.000 1.433 20 H HN 0.545 nan 8.280 nan 0.000 0.537 21 A N 1.329 123.787 122.820 -0.603 0.000 1.909 21 A HA -0.256 4.063 4.320 -0.002 0.000 0.221 21 A C 2.724 180.210 177.584 -0.163 0.000 1.223 21 A CA 2.136 53.941 52.037 -0.386 0.000 0.658 21 A CB -1.352 17.528 19.000 -0.200 0.000 0.831 21 A HN 0.473 nan 8.150 nan 0.000 0.462 22 G N -0.284 108.429 108.800 -0.146 0.000 2.514 22 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.217 22 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.217 22 G C 1.501 176.373 174.900 -0.046 0.000 1.198 22 G CA 1.429 46.489 45.100 -0.067 0.000 0.780 22 G HN 0.832 nan 8.290 nan 0.000 0.565 23 E N -0.469 119.674 120.200 -0.094 0.000 2.153 23 E HA -0.154 4.195 4.350 -0.002 0.000 0.194 23 E C 2.109 178.782 176.600 0.122 0.000 0.988 23 E CA 0.821 57.222 56.400 0.001 0.000 0.811 23 E CB -0.502 29.204 29.700 0.010 0.000 0.746 23 E HN 0.745 nan 8.360 nan 0.000 0.466 24 Y N 0.385 120.618 120.300 -0.113 0.000 2.314 24 Y HA -0.001 4.547 4.550 -0.002 0.000 0.293 24 Y C 2.690 178.565 175.900 -0.042 0.000 1.129 24 Y CA 0.059 58.074 58.100 -0.142 0.000 1.201 24 Y CB -0.128 38.187 38.460 -0.243 0.000 0.999 24 Y HN 0.230 nan 8.280 nan 0.000 0.541 25 G N 0.474 109.358 108.800 0.141 0.000 2.421 25 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.216 25 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.216 25 G C 1.864 176.795 174.900 0.051 0.000 1.171 25 G CA 1.043 46.202 45.100 0.098 0.000 0.775 25 G HN 0.430 nan 8.290 nan 0.000 0.543 26 A N 0.582 123.432 122.820 0.050 0.000 1.908 26 A HA -0.073 4.246 4.320 -0.002 0.000 0.218 26 A C 2.179 179.781 177.584 0.029 0.000 1.181 26 A CA 2.094 54.156 52.037 0.041 0.000 0.627 26 A CB -0.494 18.527 19.000 0.035 0.000 0.818 26 A HN 0.496 nan 8.150 nan 0.000 0.445 27 E N -0.205 120.023 120.200 0.048 0.000 2.072 27 E HA -0.110 4.239 4.350 -0.002 0.000 0.191 27 E C 2.144 178.745 176.600 0.001 0.000 0.985 27 E CA 0.936 57.361 56.400 0.041 0.000 0.801 27 E CB -0.241 29.508 29.700 0.081 0.000 0.750 27 E HN 0.536 nan 8.360 nan 0.000 0.452 28 A N 1.143 123.961 122.820 -0.004 0.000 1.933 28 A HA -0.153 4.166 4.320 -0.002 0.000 0.218 28 A C 2.194 179.707 177.584 -0.118 0.000 1.175 28 A CA 1.047 53.061 52.037 -0.039 0.000 0.628 28 A CB -0.599 18.397 19.000 -0.007 0.000 0.814 28 A HN 0.292 nan 8.150 nan 0.000 0.444 29 L N -1.108 120.019 121.223 -0.160 0.000 1.994 29 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 29 L C 2.684 179.256 176.870 -0.497 0.000 1.071 29 L CA 1.954 56.541 54.840 -0.423 0.000 0.745 29 L CB -0.582 41.313 42.059 -0.274 0.000 0.892 29 L HN 0.549 nan 8.230 nan 0.000 0.431 30 E N 0.255 120.375 120.200 -0.132 0.000 2.085 30 E HA -0.256 4.093 4.350 -0.002 0.000 0.194 30 E C 2.337 178.944 176.600 0.011 0.000 0.994 30 E CA 1.362 57.788 56.400 0.043 0.000 0.801 30 E CB 0.094 29.844 29.700 0.083 0.000 0.743 30 E HN 0.320 nan 8.360 nan 0.000 0.453 31 R N -0.105 120.375 120.500 -0.033 0.000 2.096 31 R HA -0.124 4.215 4.340 -0.002 0.000 0.235 31 R C 2.529 178.820 176.300 -0.014 0.000 1.127 31 R CA 1.608 57.694 56.100 -0.022 0.000 0.968 31 R CB -0.345 29.934 30.300 -0.034 0.000 0.861 31 R HN 0.348 nan 8.270 nan 0.000 0.440 32 M N 0.139 119.708 119.600 -0.052 0.000 2.117 32 M HA -0.149 4.330 4.480 -0.002 0.000 0.262 32 M C 1.257 177.616 176.300 0.098 0.000 1.065 32 M CA 1.722 57.055 55.300 0.055 0.000 1.114 32 M CB 0.006 32.525 32.600 -0.136 0.000 1.361 32 M HN 0.010 nan 8.290 nan 0.000 0.408 33 F N 0.871 120.870 119.950 0.081 0.000 2.134 33 F HA -0.159 4.367 4.527 -0.002 0.000 0.299 33 F C 2.118 177.940 175.800 0.036 0.000 1.097 33 F CA 1.284 59.317 58.000 0.055 0.000 1.264 33 F CB -1.148 37.858 39.000 0.009 0.000 1.001 33 F HN 0.150 nan 8.300 nan 0.000 0.479 34 L N -1.358 119.969 121.223 0.174 0.000 2.109 34 L HA -0.133 4.206 4.340 -0.002 0.000 0.207 34 L C 2.283 179.124 176.870 -0.048 0.000 1.086 34 L CA 1.233 56.110 54.840 0.063 0.000 0.760 34 L CB -0.756 41.327 42.059 0.039 0.000 0.910 34 L HN 0.031 nan 8.230 nan 0.000 0.437 35 S N -0.913 114.685 115.700 -0.171 0.000 2.425 35 S HA 0.093 4.562 4.470 -0.002 0.000 0.225 35 S C 0.411 174.614 174.600 -0.663 0.000 1.024 35 S CA 0.571 58.462 58.200 -0.516 0.000 0.951 35 S CB 0.091 62.803 63.200 -0.814 0.000 0.796 35 S HN 0.212 nan 8.310 nan 0.000 0.498 36 F N 0.829 120.838 119.950 0.097 0.000 2.660 36 F HA 0.391 4.917 4.527 -0.001 0.000 0.352 36 F C -2.404 173.487 175.800 0.151 0.000 1.257 36 F CA -2.122 55.940 58.000 0.105 0.000 1.200 36 F CB 1.288 40.343 39.000 0.091 0.000 1.473 36 F HN -0.065 nan 8.300 nan 0.000 0.561 37 P HA -0.172 nan 4.420 nan 0.000 0.219 37 P C 1.887 179.315 177.300 0.214 0.000 1.146 37 P CA 1.602 64.823 63.100 0.202 0.000 0.808 37 P CB -0.072 31.698 31.700 0.118 0.000 0.779 38 T N -3.401 111.284 114.554 0.218 0.000 2.929 38 T HA -0.163 4.185 4.350 -0.002 0.000 0.271 38 T C 1.651 176.511 174.700 0.268 0.000 1.085 38 T CA 1.921 64.137 62.100 0.193 0.000 1.125 38 T CB -1.766 67.203 68.868 0.169 0.000 0.874 38 T HN 0.237 nan 8.240 nan 0.000 0.494 39 T N -0.719 114.058 114.554 0.372 0.000 3.072 39 T HA 0.122 4.471 4.350 -0.002 0.000 0.266 39 T C 1.794 176.881 174.700 0.646 0.000 1.127 39 T CA 0.470 62.885 62.100 0.524 0.000 1.107 39 T CB -0.398 68.728 68.868 0.429 0.000 0.910 39 T HN 0.426 nan 8.240 nan 0.000 0.513 40 K N 1.276 121.928 120.400 0.420 0.000 2.283 40 K HA -0.068 4.251 4.320 -0.002 0.000 0.202 40 K C 2.623 179.309 176.600 0.143 0.000 1.048 40 K CA 1.571 57.971 56.287 0.188 0.000 0.948 40 K CB -0.437 32.074 32.500 0.018 0.000 0.742 40 K HN 0.683 nan 8.250 nan 0.000 0.458 41 T N -1.700 112.895 114.554 0.068 0.000 2.946 41 T HA -0.169 4.180 4.350 -0.002 0.000 0.271 41 T C 1.465 175.996 174.700 -0.282 0.000 1.104 41 T CA 1.005 63.018 62.100 -0.146 0.000 1.114 41 T CB -0.322 68.389 68.868 -0.262 0.000 0.867 41 T HN 0.199 nan 8.240 nan 0.000 0.513 42 Y N -0.170 120.130 120.300 -0.001 0.000 2.482 42 Y HA 0.428 4.977 4.550 -0.002 0.000 0.270 42 Y C 0.486 176.070 175.900 -0.527 0.000 1.152 42 Y CA -0.797 57.140 58.100 -0.272 0.000 1.292 42 Y CB 0.146 38.381 38.460 -0.375 0.000 1.070 42 Y HN 0.251 nan 8.280 nan 0.000 0.528 43 F N 0.218 120.148 119.950 -0.033 0.000 2.761 43 F HA 0.339 4.865 4.527 -0.002 0.000 0.367 43 F C -1.775 173.952 175.800 -0.121 0.000 1.386 43 F CA -2.171 55.658 58.000 -0.284 0.000 1.177 43 F CB 0.548 39.129 39.000 -0.698 0.000 1.092 43 F HN -0.121 nan 8.300 nan 0.000 0.517 44 P HA -0.192 nan 4.420 nan 0.000 0.222 44 P C 1.049 178.481 177.300 0.219 0.000 1.147 44 P CA 1.589 64.776 63.100 0.144 0.000 0.790 44 P CB -0.144 31.599 31.700 0.071 0.000 0.780 45 H N -3.094 116.039 119.070 0.106 0.000 2.539 45 H HA 0.233 4.788 4.556 -0.002 0.000 0.269 45 H C -0.059 175.486 175.328 0.361 0.000 0.980 45 H CA -0.713 55.448 56.048 0.187 0.000 1.152 45 H CB -0.795 29.068 29.762 0.169 0.000 1.407 45 H HN 0.004 nan 8.280 nan 0.000 0.564 46 F N 1.984 121.786 119.950 -0.246 0.000 2.458 46 F HA 0.237 4.763 4.527 -0.002 0.000 0.330 46 F C 0.304 176.029 175.800 -0.126 0.000 1.082 46 F CA -1.948 55.922 58.000 -0.216 0.000 0.995 46 F CB 1.530 40.388 39.000 -0.236 0.000 1.170 46 F HN -0.009 nan 8.300 nan 0.000 0.478 47 D N 3.037 123.445 120.400 0.014 0.000 2.336 47 D HA 0.170 4.809 4.640 -0.002 0.000 0.249 47 D C 0.208 176.506 176.300 -0.003 0.000 1.213 47 D CA 0.165 54.158 54.000 -0.011 0.000 0.870 47 D CB 0.486 41.259 40.800 -0.045 0.000 1.076 47 D HN 0.503 nan 8.370 nan 0.000 0.483 48 L N 2.864 124.074 121.223 -0.023 0.000 2.685 48 L HA 0.107 4.446 4.340 -0.002 0.000 0.233 48 L C 0.951 177.822 176.870 0.001 0.000 1.173 48 L CA -0.356 54.447 54.840 -0.063 0.000 0.961 48 L CB -0.528 41.382 42.059 -0.249 0.000 1.217 48 L HN 0.342 nan 8.230 nan 0.000 0.478 49 S N -2.004 113.705 115.700 0.014 0.000 2.584 49 S HA 0.006 4.475 4.470 -0.002 0.000 0.270 49 S C 0.128 174.770 174.600 0.070 0.000 1.346 49 S CA -0.478 57.752 58.200 0.049 0.000 1.018 49 S CB 0.487 63.711 63.200 0.041 0.000 0.899 49 S HN 0.339 nan 8.310 nan 0.000 0.542 50 H N 1.109 120.195 119.070 0.026 0.000 3.187 50 H HA 0.340 4.894 4.556 -0.002 0.000 0.286 50 H C 1.550 176.893 175.328 0.026 0.000 0.944 50 H CA 1.575 57.642 56.048 0.032 0.000 1.429 50 H CB -0.702 29.074 29.762 0.024 0.000 1.483 50 H HN 1.258 nan 8.280 nan 0.000 0.555 51 G N 3.656 112.233 108.800 -0.372 0.000 2.182 51 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.248 51 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.248 51 G C 0.341 175.183 174.900 -0.097 0.000 1.042 51 G CA 0.384 45.335 45.100 -0.249 0.000 0.775 51 G HN 0.945 nan 8.290 nan 0.000 0.501 52 S N -0.355 115.304 115.700 -0.067 0.000 2.549 52 S HA 0.596 5.065 4.470 -0.002 0.000 0.283 52 S C 1.837 176.394 174.600 -0.070 0.000 1.320 52 S CA 0.646 58.812 58.200 -0.056 0.000 1.058 52 S CB 1.285 64.458 63.200 -0.045 0.000 0.882 52 S HN 1.726 nan 8.310 nan 0.000 0.498 53 A N 3.898 126.669 122.820 -0.081 0.000 2.015 53 A HA -0.045 4.274 4.320 -0.002 0.000 0.219 53 A C 2.200 179.713 177.584 -0.119 0.000 1.163 53 A CA 1.389 53.378 52.037 -0.080 0.000 0.646 53 A CB -0.684 18.275 19.000 -0.068 0.000 0.806 53 A HN 0.951 nan 8.150 nan 0.000 0.448 54 Q N -0.576 119.094 119.800 -0.218 0.000 2.079 54 Q HA -0.114 4.225 4.340 -0.002 0.000 0.200 54 Q C 2.098 177.943 176.000 -0.259 0.000 0.974 54 Q CA 1.745 57.278 55.803 -0.450 0.000 0.840 54 Q CB -0.229 27.944 28.738 -0.942 0.000 0.898 54 Q HN 0.493 nan 8.270 nan 0.000 0.430 55 V N 1.048 120.920 119.914 -0.069 0.000 2.343 55 V HA -0.255 3.864 4.120 -0.002 0.000 0.247 55 V C 2.189 178.357 176.094 0.122 0.000 1.051 55 V CA 1.464 63.858 62.300 0.157 0.000 1.036 55 V CB -0.452 31.469 31.823 0.162 0.000 0.654 55 V HN 0.239 nan 8.190 nan 0.000 0.451 56 K N 0.701 121.122 120.400 0.035 0.000 2.032 56 K HA -0.126 4.193 4.320 -0.002 0.000 0.209 56 K C 2.263 178.886 176.600 0.038 0.000 1.048 56 K CA 1.735 58.033 56.287 0.020 0.000 0.927 56 K CB -1.155 31.335 32.500 -0.015 0.000 0.712 56 K HN 0.534 nan 8.250 nan 0.000 0.441 57 G N -0.200 108.620 108.800 0.033 0.000 2.422 57 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.218 57 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.218 57 G C 1.567 176.552 174.900 0.142 0.000 1.146 57 G CA 1.140 46.275 45.100 0.057 0.000 0.769 57 G HN 0.403 nan 8.290 nan 0.000 0.547 58 H N 0.641 119.783 119.070 0.119 0.000 2.395 58 H HA 0.063 4.618 4.556 -0.002 0.000 0.299 58 H C 2.686 178.116 175.328 0.171 0.000 1.070 58 H CA 1.607 57.796 56.048 0.235 0.000 1.356 58 H CB -0.489 29.557 29.762 0.474 0.000 1.401 58 H HN 0.220 nan 8.280 nan 0.000 0.524 59 G N 0.466 109.309 108.800 0.071 0.000 2.442 59 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.219 59 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.219 59 G C 1.720 176.616 174.900 -0.007 0.000 1.141 59 G CA 0.837 45.940 45.100 0.005 0.000 0.763 59 G HN 0.422 nan 8.290 nan 0.000 0.554 60 K N 0.585 120.991 120.400 0.011 0.000 2.026 60 K HA -0.085 4.234 4.320 -0.002 0.000 0.208 60 K C 2.516 179.129 176.600 0.021 0.000 1.048 60 K CA 1.268 57.566 56.287 0.018 0.000 0.929 60 K CB -0.159 32.352 32.500 0.019 0.000 0.713 60 K HN 0.213 nan 8.250 nan 0.000 0.439 61 K N 0.248 120.647 120.400 -0.001 0.000 2.063 61 K HA -0.123 4.195 4.320 -0.002 0.000 0.208 61 K C 2.080 178.671 176.600 -0.015 0.000 1.048 61 K CA 1.523 57.814 56.287 0.006 0.000 0.928 61 K CB -0.177 32.347 32.500 0.042 0.000 0.713 61 K HN 0.019 nan 8.250 nan 0.000 0.442 62 V N 1.566 121.419 119.914 -0.102 0.000 2.358 62 V HA -0.241 3.877 4.120 -0.002 0.000 0.246 62 V C 2.463 178.590 176.094 0.055 0.000 1.047 62 V CA 1.991 64.263 62.300 -0.046 0.000 1.035 62 V CB -0.723 31.035 31.823 -0.109 0.000 0.658 62 V HN 0.353 nan 8.190 nan 0.000 0.452 63 A N -0.004 122.875 122.820 0.099 0.000 1.877 63 A HA -0.265 4.054 4.320 -0.002 0.000 0.216 63 A C 1.992 179.718 177.584 0.237 0.000 1.186 63 A CA 2.104 54.286 52.037 0.242 0.000 0.620 63 A CB -0.730 18.392 19.000 0.204 0.000 0.822 63 A HN 0.518 nan 8.150 nan 0.000 0.443 64 D N -0.015 120.471 120.400 0.144 0.000 2.149 64 D HA -0.075 4.564 4.640 -0.002 0.000 0.198 64 D C 2.155 178.514 176.300 0.099 0.000 0.990 64 D CA 1.555 55.630 54.000 0.125 0.000 0.839 64 D CB -0.342 40.510 40.800 0.087 0.000 0.948 64 D HN 0.441 nan 8.370 nan 0.000 0.460 65 A N 0.209 123.072 122.820 0.071 0.000 1.929 65 A HA -0.051 4.268 4.320 -0.002 0.000 0.216 65 A C 2.348 179.929 177.584 -0.005 0.000 1.176 65 A CA 0.620 52.683 52.037 0.043 0.000 0.628 65 A CB -0.587 18.442 19.000 0.048 0.000 0.816 65 A HN 0.194 nan 8.150 nan 0.000 0.444 66 L N -0.714 120.483 121.223 -0.043 0.000 2.046 66 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 66 L C 2.763 179.416 176.870 -0.362 0.000 1.077 66 L CA 1.793 56.498 54.840 -0.225 0.000 0.747 66 L CB -0.955 40.905 42.059 -0.332 0.000 0.896 66 L HN 0.331 nan 8.230 nan 0.000 0.432 67 T N -0.656 113.802 114.554 -0.160 0.000 2.759 67 T HA -0.219 4.130 4.350 -0.002 0.000 0.269 67 T C 1.652 176.352 174.700 -0.000 0.000 1.042 67 T CA 1.863 63.967 62.100 0.008 0.000 1.140 67 T CB -0.333 68.763 68.868 0.380 0.000 0.864 67 T HN 0.296 nan 8.240 nan 0.000 0.455 68 N N 0.892 119.618 118.700 0.043 0.000 2.270 68 N HA 0.041 4.780 4.740 -0.002 0.000 0.181 68 N C 1.817 177.404 175.510 0.128 0.000 1.016 68 N CA 1.055 54.171 53.050 0.109 0.000 0.870 68 N CB -0.271 38.285 38.487 0.114 0.000 0.979 68 N HN 0.354 nan 8.380 nan 0.000 0.431 69 A N -0.298 122.556 122.820 0.057 0.000 1.929 69 A HA -0.004 4.315 4.320 -0.002 0.000 0.216 69 A C 2.265 179.928 177.584 0.131 0.000 1.176 69 A CA 1.173 53.273 52.037 0.106 0.000 0.628 69 A CB -0.650 18.391 19.000 0.068 0.000 0.816 69 A HN 0.158 nan 8.150 nan 0.000 0.444 70 V N 0.008 119.917 119.914 -0.008 0.000 2.295 70 V HA -0.238 3.881 4.120 -0.002 0.000 0.246 70 V C 3.023 179.066 176.094 -0.086 0.000 1.049 70 V CA 1.864 64.077 62.300 -0.145 0.000 1.024 70 V CB -1.261 30.346 31.823 -0.359 0.000 0.648 70 V HN 0.581 nan 8.190 nan 0.000 0.447 71 A N -1.377 121.394 122.820 -0.082 0.000 2.019 71 A HA -0.189 4.130 4.320 -0.002 0.000 0.219 71 A C 1.616 178.943 177.584 -0.427 0.000 1.164 71 A CA 1.431 53.342 52.037 -0.210 0.000 0.644 71 A CB -0.483 18.401 19.000 -0.193 0.000 0.805 71 A HN 0.716 nan 8.150 nan 0.000 0.449 72 H N -1.394 117.684 119.070 0.014 0.000 2.528 72 H HA 0.214 4.769 4.556 -0.002 0.000 0.256 72 H C 1.158 176.503 175.328 0.028 0.000 1.204 72 H CA -0.019 56.040 56.048 0.018 0.000 0.955 72 H CB 0.358 30.129 29.762 0.016 0.000 1.817 72 H HN 0.199 nan 8.280 nan 0.000 0.579 73 V N 0.640 120.596 119.914 0.070 0.000 2.660 73 V HA -0.205 3.914 4.120 -0.002 0.000 0.257 73 V C 1.139 177.280 176.094 0.078 0.000 1.088 73 V CA 2.010 64.362 62.300 0.087 0.000 1.106 73 V CB 0.045 31.887 31.823 0.032 0.000 0.686 73 V HN 0.473 nan 8.190 nan 0.000 0.481 74 D N -0.792 119.648 120.400 0.067 0.000 2.342 74 D HA 0.089 4.728 4.640 -0.002 0.000 0.221 74 D C 0.267 176.604 176.300 0.061 0.000 1.101 74 D CA 0.406 54.438 54.000 0.054 0.000 0.837 74 D CB 0.537 41.360 40.800 0.038 0.000 0.938 74 D HN 0.509 nan 8.370 nan 0.000 0.508 75 D N -0.149 120.301 120.400 0.082 0.000 3.279 75 D HA 0.111 4.750 4.640 -0.002 0.000 0.336 75 D C 1.489 177.814 176.300 0.042 0.000 1.512 75 D CA -0.079 53.956 54.000 0.058 0.000 0.754 75 D CB 0.144 40.986 40.800 0.071 0.000 1.278 75 D HN -0.186 nan 8.370 nan 0.000 0.553 76 M N -0.012 119.614 119.600 0.043 0.000 2.080 76 M HA -0.044 4.435 4.480 -0.002 0.000 0.260 76 M C -0.823 175.464 176.300 -0.022 0.000 1.068 76 M CA 1.815 57.126 55.300 0.017 0.000 1.109 76 M CB -1.219 31.384 32.600 0.005 0.000 1.342 76 M HN 0.092 nan 8.290 nan 0.000 0.405 77 P HA -0.136 nan 4.420 nan 0.000 0.216 77 P C 0.864 178.144 177.300 -0.033 0.000 1.150 77 P CA 1.259 64.338 63.100 -0.036 0.000 0.843 77 P CB -0.165 31.517 31.700 -0.030 0.000 0.787 78 N N -0.871 117.809 118.700 -0.033 0.000 2.220 78 N HA -0.015 4.724 4.740 -0.002 0.000 0.182 78 N C 1.760 177.226 175.510 -0.072 0.000 1.023 78 N CA 1.253 54.276 53.050 -0.045 0.000 0.856 78 N CB -0.843 37.618 38.487 -0.043 0.000 0.997 78 N HN 0.017 nan 8.380 nan 0.000 0.429 79 A N 1.155 123.919 122.820 -0.094 0.000 1.978 79 A HA -0.035 4.284 4.320 -0.002 0.000 0.220 79 A C 2.033 179.579 177.584 -0.064 0.000 1.170 79 A CA 1.048 53.001 52.037 -0.140 0.000 0.636 79 A CB -0.458 18.468 19.000 -0.124 0.000 0.810 79 A HN 0.222 nan 8.150 nan 0.000 0.448 80 L N -1.465 119.734 121.223 -0.040 0.000 2.640 80 L HA 0.094 4.432 4.340 -0.002 0.000 0.230 80 L C 2.284 179.146 176.870 -0.013 0.000 1.123 80 L CA 0.216 55.041 54.840 -0.024 0.000 0.900 80 L CB -0.016 42.017 42.059 -0.043 0.000 1.146 80 L HN 0.297 nan 8.230 nan 0.000 0.484 81 S N 0.985 116.676 115.700 -0.016 0.000 2.390 81 S HA -0.360 4.109 4.470 -0.002 0.000 0.234 81 S C 2.235 176.846 174.600 0.019 0.000 1.063 81 S CA 2.096 60.294 58.200 -0.003 0.000 1.108 81 S CB -0.078 63.118 63.200 -0.005 0.000 0.975 81 S HN 0.576 nan 8.310 nan 0.000 0.442 82 A N 0.494 123.330 122.820 0.026 0.000 1.883 82 A HA -0.103 4.216 4.320 -0.002 0.000 0.217 82 A C 2.096 179.722 177.584 0.072 0.000 1.186 82 A CA 1.719 53.782 52.037 0.044 0.000 0.624 82 A CB -0.762 18.262 19.000 0.040 0.000 0.822 82 A HN 0.472 nan 8.150 nan 0.000 0.444 83 L N -0.502 120.775 121.223 0.090 0.000 2.156 83 L HA -0.036 4.303 4.340 -0.002 0.000 0.208 83 L C 2.722 179.727 176.870 0.225 0.000 1.095 83 L CA 2.092 57.039 54.840 0.179 0.000 0.770 83 L CB -0.661 41.490 42.059 0.153 0.000 0.914 83 L HN 0.407 nan 8.230 nan 0.000 0.439 84 S N -1.009 114.747 115.700 0.093 0.000 2.368 84 S HA -0.179 4.290 4.470 -0.002 0.000 0.224 84 S C 1.721 176.328 174.600 0.012 0.000 1.029 84 S CA 1.438 59.664 58.200 0.043 0.000 0.988 84 S CB -0.229 62.963 63.200 -0.012 0.000 0.838 84 S HN 0.490 nan 8.310 nan 0.000 0.462 85 D N 1.025 121.425 120.400 -0.001 0.000 2.097 85 D HA -0.090 4.549 4.640 -0.002 0.000 0.195 85 D C 1.996 178.257 176.300 -0.065 0.000 0.989 85 D CA 1.087 55.057 54.000 -0.050 0.000 0.827 85 D CB -0.577 40.279 40.800 0.093 0.000 0.966 85 D HN 0.358 nan 8.370 nan 0.000 0.456 86 L N 0.661 121.900 121.223 0.027 0.000 1.990 86 L HA -0.231 4.107 4.340 -0.002 0.000 0.213 86 L C 2.175 178.994 176.870 -0.085 0.000 1.072 86 L CA 1.968 56.800 54.840 -0.014 0.000 0.755 86 L CB -0.530 41.524 42.059 -0.009 0.000 0.889 86 L HN 0.056 nan 8.230 nan 0.000 0.432 87 H N -0.878 118.193 119.070 0.003 0.000 2.357 87 H HA 0.016 4.571 4.556 -0.001 0.000 0.301 87 H C 2.153 177.384 175.328 -0.162 0.000 1.082 87 H CA 1.462 57.548 56.048 0.064 0.000 1.342 87 H CB -0.330 29.595 29.762 0.272 0.000 1.389 87 H HN 0.524 nan 8.280 nan 0.000 0.511 88 A N -0.046 122.635 122.820 -0.232 0.000 1.930 88 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 88 A C 1.541 178.776 177.584 -0.581 0.000 1.175 88 A CA 1.770 53.378 52.037 -0.714 0.000 0.627 88 A CB -0.415 18.169 19.000 -0.692 0.000 0.815 88 A HN 0.584 nan 8.150 nan 0.000 0.443 89 H N -2.430 116.541 119.070 -0.165 0.000 2.557 89 H HA 0.196 4.751 4.556 -0.002 0.000 0.281 89 H C 2.006 177.269 175.328 -0.108 0.000 0.990 89 H CA 0.903 56.877 56.048 -0.124 0.000 1.278 89 H CB 0.477 30.196 29.762 -0.070 0.000 1.451 89 H HN 0.406 nan 8.280 nan 0.000 0.516 90 K N 0.980 121.378 120.400 -0.004 0.000 2.309 90 K HA 0.085 4.404 4.320 -0.002 0.000 0.210 90 K C 1.727 178.282 176.600 -0.075 0.000 1.114 90 K CA 0.197 56.461 56.287 -0.037 0.000 0.912 90 K CB 0.290 32.769 32.500 -0.034 0.000 1.198 90 K HN 0.098 nan 8.250 nan 0.000 0.471 91 L N 1.029 122.184 121.223 -0.113 0.000 2.056 91 L HA 0.014 4.352 4.340 -0.002 0.000 0.207 91 L C 0.601 177.458 176.870 -0.023 0.000 1.078 91 L CA 0.844 55.622 54.840 -0.103 0.000 0.749 91 L CB -0.448 41.485 42.059 -0.209 0.000 0.901 91 L HN 0.267 nan 8.230 nan 0.000 0.433 92 R N -0.165 120.299 120.500 -0.060 0.000 3.251 92 R HA -0.137 4.202 4.340 -0.002 0.000 0.249 92 R C -0.709 175.689 176.300 0.163 0.000 0.949 92 R CA -0.169 55.889 56.100 -0.071 0.000 0.645 92 R CB -1.941 28.310 30.300 -0.082 0.000 1.065 92 R HN 0.094 nan 8.270 nan 0.000 0.452 93 V N 0.963 121.013 119.914 0.228 0.000 2.521 93 V HA -0.007 4.112 4.120 -0.002 0.000 0.286 93 V C 1.248 177.544 176.094 0.337 0.000 1.034 93 V CA -0.133 62.185 62.300 0.031 0.000 1.045 93 V CB 1.109 32.790 31.823 -0.237 0.000 0.974 93 V HN 0.262 nan 8.190 nan 0.000 0.480 94 D N 6.291 126.837 120.400 0.243 0.000 2.455 94 D HA 0.035 4.674 4.640 -0.002 0.000 0.241 94 D C -1.514 174.920 176.300 0.223 0.000 1.138 94 D CA -1.172 52.994 54.000 0.278 0.000 0.877 94 D CB 1.883 42.837 40.800 0.256 0.000 1.187 94 D HN 0.259 nan 8.370 nan 0.000 0.451 95 P HA -0.198 nan 4.420 nan 0.000 0.217 95 P C 1.534 178.923 177.300 0.149 0.000 1.151 95 P CA 1.207 64.335 63.100 0.047 0.000 0.849 95 P CB 0.008 31.613 31.700 -0.158 0.000 0.787 96 V N -2.621 117.341 119.914 0.080 0.000 2.720 96 V HA -0.241 3.878 4.120 -0.002 0.000 0.256 96 V C 1.503 177.604 176.094 0.010 0.000 1.082 96 V CA 2.123 64.444 62.300 0.036 0.000 1.101 96 V CB -1.924 29.910 31.823 0.020 0.000 0.693 96 V HN 0.039 nan 8.190 nan 0.000 0.479 97 N N 0.442 119.144 118.700 0.004 0.000 2.381 97 N HA 0.049 4.788 4.740 -0.002 0.000 0.182 97 N C 1.382 176.758 175.510 -0.224 0.000 1.025 97 N CA 1.504 54.469 53.050 -0.142 0.000 0.888 97 N CB -0.478 37.865 38.487 -0.240 0.000 0.965 97 N HN 0.579 nan 8.380 nan 0.000 0.438 98 F N 1.483 121.352 119.950 -0.134 0.000 2.134 98 F HA -0.165 4.362 4.527 -0.001 0.000 0.299 98 F C 2.276 178.004 175.800 -0.121 0.000 1.097 98 F CA 1.060 58.978 58.000 -0.136 0.000 1.264 98 F CB -0.252 38.643 39.000 -0.175 0.000 1.001 98 F HN 0.076 nan 8.300 nan 0.000 0.479 99 K N 0.914 121.335 120.400 0.036 0.000 2.147 99 K HA -0.134 4.185 4.320 -0.002 0.000 0.205 99 K C 1.628 178.169 176.600 -0.098 0.000 1.049 99 K CA 1.680 57.950 56.287 -0.028 0.000 0.936 99 K CB -0.723 31.749 32.500 -0.047 0.000 0.722 99 K HN 0.312 nan 8.250 nan 0.000 0.446 100 L N 0.186 121.283 121.223 -0.211 0.000 2.072 100 L HA -0.048 4.291 4.340 -0.002 0.000 0.205 100 L C 2.474 179.257 176.870 -0.145 0.000 1.079 100 L CA 0.448 55.047 54.840 -0.401 0.000 0.752 100 L CB -0.493 41.194 42.059 -0.621 0.000 0.906 100 L HN 0.192 nan 8.230 nan 0.000 0.436 101 L N -0.583 120.576 121.223 -0.107 0.000 2.044 101 L HA -0.110 4.229 4.340 -0.002 0.000 0.205 101 L C 2.623 179.496 176.870 0.005 0.000 1.075 101 L CA 1.607 56.411 54.840 -0.059 0.000 0.747 101 L CB -0.473 41.518 42.059 -0.112 0.000 0.903 101 L HN 0.057 nan 8.230 nan 0.000 0.435 102 S N -0.874 114.839 115.700 0.021 0.000 2.368 102 S HA -0.371 4.097 4.470 -0.002 0.000 0.226 102 S C 1.977 176.639 174.600 0.103 0.000 1.044 102 S CA 1.889 60.128 58.200 0.064 0.000 1.062 102 S CB -0.799 62.439 63.200 0.063 0.000 0.931 102 S HN 0.797 nan 8.310 nan 0.000 0.440 103 H N 0.380 119.465 119.070 0.025 0.000 2.352 103 H HA -0.098 4.457 4.556 -0.002 0.000 0.299 103 H C 2.098 177.475 175.328 0.083 0.000 1.097 103 H CA 1.925 58.013 56.048 0.067 0.000 1.311 103 H CB -0.706 29.095 29.762 0.065 0.000 1.377 103 H HN 0.411 nan 8.280 nan 0.000 0.504 104 C N -0.046 119.254 119.300 0.000 0.000 2.432 104 C HA -0.019 4.440 4.460 -0.002 0.000 0.280 104 C C 2.706 177.645 174.990 -0.085 0.000 1.353 104 C CA 0.335 59.311 59.018 -0.069 0.000 1.766 104 C CB -1.106 26.662 27.740 0.047 0.000 1.924 104 C HN 0.536 nan 8.230 nan 0.000 0.509 105 L N 0.401 121.609 121.223 -0.025 0.000 2.056 105 L HA -0.016 4.323 4.340 -0.002 0.000 0.207 105 L C 2.353 179.218 176.870 -0.010 0.000 1.078 105 L CA 1.621 56.477 54.840 0.026 0.000 0.749 105 L CB -0.984 41.130 42.059 0.092 0.000 0.901 105 L HN 0.306 nan 8.230 nan 0.000 0.433 106 L N -1.913 119.291 121.223 -0.032 0.000 2.046 106 L HA -0.220 4.119 4.340 -0.002 0.000 0.208 106 L C 2.434 179.108 176.870 -0.328 0.000 1.077 106 L CA 0.883 55.676 54.840 -0.079 0.000 0.747 106 L CB -0.514 41.561 42.059 0.027 0.000 0.896 106 L HN 0.079 nan 8.230 nan 0.000 0.432 107 V N -0.445 119.274 119.914 -0.326 0.000 2.295 107 V HA -0.295 3.824 4.120 -0.002 0.000 0.246 107 V C 2.555 178.456 176.094 -0.322 0.000 1.049 107 V CA 2.378 64.469 62.300 -0.349 0.000 1.024 107 V CB -0.724 30.905 31.823 -0.324 0.000 0.648 107 V HN 0.495 nan 8.190 nan 0.000 0.447 108 T N 0.473 114.889 114.554 -0.230 0.000 2.708 108 T HA -0.140 4.209 4.350 -0.002 0.000 0.266 108 T C 1.889 176.450 174.700 -0.233 0.000 1.037 108 T CA 1.615 63.612 62.100 -0.172 0.000 1.146 108 T CB -0.318 68.495 68.868 -0.092 0.000 0.865 108 T HN 0.294 nan 8.240 nan 0.000 0.435 109 L N 0.836 121.894 121.223 -0.276 0.000 2.017 109 L HA -0.107 4.232 4.340 -0.002 0.000 0.208 109 L C 3.113 179.692 176.870 -0.486 0.000 1.073 109 L CA 1.293 55.960 54.840 -0.287 0.000 0.745 109 L CB -0.796 41.204 42.059 -0.099 0.000 0.894 109 L HN 0.244 nan 8.230 nan 0.000 0.432 110 A N 0.204 122.476 122.820 -0.913 0.000 1.892 110 A HA -0.238 4.081 4.320 -0.002 0.000 0.218 110 A C 2.472 179.762 177.584 -0.490 0.000 1.188 110 A CA 2.010 53.403 52.037 -1.074 0.000 0.631 110 A CB -0.797 17.494 19.000 -1.182 0.000 0.822 110 A HN 0.428 nan 8.150 nan 0.000 0.447 111 A N -2.289 120.272 122.820 -0.431 0.000 2.121 111 A HA -0.095 4.224 4.320 -0.002 0.000 0.218 111 A C 1.903 179.186 177.584 -0.501 0.000 1.154 111 A CA 1.434 53.223 52.037 -0.413 0.000 0.679 111 A CB -0.577 18.154 19.000 -0.448 0.000 0.795 111 A HN 0.710 nan 8.150 nan 0.000 0.458 112 H N -1.800 117.046 119.070 -0.373 0.000 2.855 112 H HA 0.317 4.872 4.556 -0.002 0.000 0.259 112 H C -0.064 175.137 175.328 -0.211 0.000 0.972 112 H CA 0.256 56.088 56.048 -0.359 0.000 1.213 112 H CB 0.490 29.819 29.762 -0.722 0.000 1.451 112 H HN 0.303 nan 8.280 nan 0.000 0.484 113 L N 3.272 124.457 121.223 -0.064 0.000 2.784 113 L HA 0.206 4.545 4.340 -0.002 0.000 0.241 113 L C -1.684 175.213 176.870 0.045 0.000 1.352 113 L CA -1.307 53.540 54.840 0.012 0.000 0.911 113 L CB 1.174 43.272 42.059 0.065 0.000 1.227 113 L HN -0.057 nan 8.230 nan 0.000 0.501 114 P HA -0.234 nan 4.420 nan 0.000 0.216 114 P C 1.459 178.803 177.300 0.074 0.000 1.153 114 P CA 1.654 64.775 63.100 0.034 0.000 0.858 114 P CB 0.513 32.209 31.700 -0.007 0.000 0.789 115 A N 0.828 123.680 122.820 0.052 0.000 1.897 115 A HA -0.145 4.174 4.320 -0.002 0.000 0.215 115 A C 2.104 179.726 177.584 0.063 0.000 1.181 115 A CA 1.402 53.467 52.037 0.048 0.000 0.620 115 A CB -0.813 18.204 19.000 0.029 0.000 0.821 115 A HN 0.223 nan 8.150 nan 0.000 0.443 116 E N -1.086 119.164 120.200 0.083 0.000 2.318 116 E HA -0.024 4.325 4.350 -0.002 0.000 0.193 116 E C 0.218 176.893 176.600 0.124 0.000 0.998 116 E CA 0.004 56.457 56.400 0.088 0.000 0.859 116 E CB -0.417 29.335 29.700 0.088 0.000 0.812 116 E HN 0.523 nan 8.360 nan 0.000 0.492 117 F N 4.375 124.330 119.950 0.008 0.000 2.651 117 F HA 0.033 4.560 4.527 -0.001 0.000 0.369 117 F C 0.590 176.412 175.800 0.036 0.000 1.187 117 F CA -0.223 57.784 58.000 0.011 0.000 1.335 117 F CB -0.483 38.501 39.000 -0.027 0.000 1.707 117 F HN -0.197 nan 8.300 nan 0.000 0.637 118 T N 0.228 114.710 114.554 -0.121 0.000 2.816 118 T HA 0.285 4.634 4.350 -0.002 0.000 0.282 118 T C -1.538 173.047 174.700 -0.191 0.000 0.993 118 T CA -1.734 60.306 62.100 -0.100 0.000 0.994 118 T CB 1.418 70.258 68.868 -0.048 0.000 1.025 118 T HN 0.048 nan 8.240 nan 0.000 0.529 119 P HA -0.093 nan 4.420 nan 0.000 0.216 119 P C 1.643 178.871 177.300 -0.120 0.000 1.153 119 P CA 1.780 64.820 63.100 -0.101 0.000 0.858 119 P CB -0.317 31.347 31.700 -0.060 0.000 0.789 120 A N -0.939 121.826 122.820 -0.092 0.000 1.898 120 A HA -0.133 4.186 4.320 -0.002 0.000 0.216 120 A C 2.331 179.869 177.584 -0.076 0.000 1.181 120 A CA 1.695 53.690 52.037 -0.071 0.000 0.620 120 A CB -1.588 17.384 19.000 -0.047 0.000 0.819 120 A HN 0.035 nan 8.150 nan 0.000 0.442 121 V N -0.546 119.303 119.914 -0.109 0.000 2.379 121 V HA -0.266 3.853 4.120 -0.002 0.000 0.245 121 V C 2.386 178.394 176.094 -0.144 0.000 1.044 121 V CA 2.180 64.417 62.300 -0.106 0.000 1.036 121 V CB -1.056 30.710 31.823 -0.096 0.000 0.664 121 V HN 0.856 nan 8.190 nan 0.000 0.453 122 H N 0.381 119.149 119.070 -0.503 0.000 2.289 122 H HA -0.233 4.322 4.556 -0.001 0.000 0.296 122 H C 2.261 177.496 175.328 -0.155 0.000 1.091 122 H CA 1.680 57.381 56.048 -0.578 0.000 1.274 122 H CB 0.043 29.392 29.762 -0.689 0.000 1.364 122 H HN 0.411 nan 8.280 nan 0.000 0.490 123 A N 0.102 122.910 122.820 -0.020 0.000 1.883 123 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 123 A C 2.615 180.224 177.584 0.041 0.000 1.186 123 A CA 1.965 53.982 52.037 -0.033 0.000 0.624 123 A CB -0.900 18.057 19.000 -0.072 0.000 0.822 123 A HN 0.518 nan 8.150 nan 0.000 0.444 124 S N -0.278 115.443 115.700 0.035 0.000 2.368 124 S HA -0.064 4.405 4.470 -0.002 0.000 0.225 124 S C 1.838 176.517 174.600 0.131 0.000 1.030 124 S CA 1.355 59.591 58.200 0.060 0.000 0.999 124 S CB -0.430 62.784 63.200 0.023 0.000 0.844 124 S HN 0.489 nan 8.310 nan 0.000 0.459 125 L N 0.980 122.298 121.223 0.159 0.000 2.083 125 L HA -0.158 4.181 4.340 -0.002 0.000 0.209 125 L C 2.343 179.391 176.870 0.296 0.000 1.083 125 L CA 1.363 56.360 54.840 0.261 0.000 0.752 125 L CB -0.510 41.718 42.059 0.281 0.000 0.899 125 L HN 0.289 nan 8.230 nan 0.000 0.433 126 D N 0.185 120.734 120.400 0.249 0.000 2.084 126 D HA -0.183 4.456 4.640 -0.002 0.000 0.196 126 D C 2.150 178.535 176.300 0.141 0.000 0.985 126 D CA 1.354 55.479 54.000 0.209 0.000 0.826 126 D CB 0.181 41.113 40.800 0.221 0.000 0.978 126 D HN 0.086 nan 8.370 nan 0.000 0.456 127 K N -0.730 119.744 120.400 0.124 0.000 2.103 127 K HA -0.135 4.184 4.320 -0.002 0.000 0.207 127 K C 2.063 178.730 176.600 0.111 0.000 1.048 127 K CA 0.920 57.259 56.287 0.088 0.000 0.930 127 K CB -0.332 32.212 32.500 0.073 0.000 0.716 127 K HN 0.194 nan 8.250 nan 0.000 0.444 128 F N 1.896 121.855 119.950 0.014 0.000 2.075 128 F HA -0.158 4.367 4.527 -0.003 0.000 0.297 128 F C 1.741 177.531 175.800 -0.016 0.000 1.113 128 F CA 1.369 59.365 58.000 -0.007 0.000 1.218 128 F CB -0.331 38.666 39.000 -0.004 0.000 0.984 128 F HN -0.135 nan 8.300 nan 0.000 0.472 129 L N 0.044 121.209 121.223 -0.097 0.000 2.131 129 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 129 L C 2.756 179.524 176.870 -0.171 0.000 1.092 129 L CA 1.082 55.808 54.840 -0.190 0.000 0.759 129 L CB -1.187 40.882 42.059 0.018 0.000 0.903 129 L HN 0.299 nan 8.230 nan 0.000 0.435 130 A N -0.845 121.919 122.820 -0.094 0.000 1.930 130 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 130 A C 2.523 180.017 177.584 -0.150 0.000 1.175 130 A CA 1.964 53.948 52.037 -0.089 0.000 0.627 130 A CB -0.488 18.487 19.000 -0.042 0.000 0.815 130 A HN 0.347 nan 8.150 nan 0.000 0.443 131 S N -0.499 115.093 115.700 -0.179 0.000 2.355 131 S HA -0.116 4.353 4.470 -0.002 0.000 0.222 131 S C 1.935 176.375 174.600 -0.266 0.000 1.031 131 S CA 1.386 59.471 58.200 -0.192 0.000 0.993 131 S CB -0.436 62.667 63.200 -0.162 0.000 0.859 131 S HN 0.335 nan 8.310 nan 0.000 0.453 132 V N 1.715 121.391 119.914 -0.397 0.000 2.287 132 V HA -0.177 3.942 4.120 -0.002 0.000 0.248 132 V C 2.440 178.357 176.094 -0.295 0.000 1.053 132 V CA 1.962 64.035 62.300 -0.378 0.000 1.027 132 V CB -0.953 30.564 31.823 -0.510 0.000 0.646 132 V HN 0.423 nan 8.190 nan 0.000 0.447 133 S N -0.362 115.179 115.700 -0.266 0.000 2.370 133 S HA -0.232 4.237 4.470 -0.002 0.000 0.226 133 S C 2.065 176.395 174.600 -0.450 0.000 1.033 133 S CA 2.045 60.051 58.200 -0.322 0.000 1.011 133 S CB -0.488 62.611 63.200 -0.168 0.000 0.852 133 S HN 0.698 nan 8.310 nan 0.000 0.457 134 T N 1.949 116.314 114.554 -0.314 0.000 2.746 134 T HA -0.056 4.293 4.350 -0.002 0.000 0.267 134 T C 1.921 176.455 174.700 -0.276 0.000 1.039 134 T CA 1.207 63.140 62.100 -0.278 0.000 1.142 134 T CB -0.370 68.386 68.868 -0.186 0.000 0.866 134 T HN 0.193 nan 8.240 nan 0.000 0.444 135 V N 1.472 121.236 119.914 -0.250 0.000 2.270 135 V HA -0.067 4.052 4.120 -0.002 0.000 0.245 135 V C 2.440 178.397 176.094 -0.228 0.000 1.043 135 V CA 1.401 63.582 62.300 -0.198 0.000 1.014 135 V CB -0.638 31.089 31.823 -0.160 0.000 0.645 135 V HN 0.441 nan 8.190 nan 0.000 0.447 136 L N -0.371 120.660 121.223 -0.320 0.000 2.353 136 L HA -0.130 4.209 4.340 -0.002 0.000 0.220 136 L C 2.068 178.708 176.870 -0.384 0.000 1.133 136 L CA 1.437 56.069 54.840 -0.346 0.000 0.798 136 L CB -0.526 41.266 42.059 -0.445 0.000 0.922 136 L HN 0.329 nan 8.230 nan 0.000 0.445 137 T N -2.017 112.209 114.554 -0.547 0.000 3.044 137 T HA 0.027 4.376 4.350 -0.002 0.000 0.260 137 T C 1.766 176.267 174.700 -0.332 0.000 1.019 137 T CA 0.636 62.311 62.100 -0.708 0.000 0.921 137 T CB 0.253 68.530 68.868 -0.985 0.000 1.053 137 T HN 0.429 nan 8.240 nan 0.000 0.533 138 S N 1.470 117.058 115.700 -0.186 0.000 2.423 138 S HA 0.014 4.483 4.470 -0.002 0.000 0.231 138 S C 1.528 176.121 174.600 -0.012 0.000 1.014 138 S CA 0.718 58.857 58.200 -0.100 0.000 0.965 138 S CB -0.227 62.918 63.200 -0.092 0.000 0.785 138 S HN 0.384 nan 8.310 nan 0.000 0.495 139 K N -0.280 120.146 120.400 0.042 0.000 2.397 139 K HA 0.300 4.619 4.320 -0.002 0.000 0.202 139 K C 0.580 177.237 176.600 0.095 0.000 1.022 139 K CA -0.227 56.089 56.287 0.049 0.000 1.141 139 K CB -0.051 32.432 32.500 -0.028 0.000 0.857 139 K HN 0.419 nan 8.250 nan 0.000 0.514 140 Y N 1.880 122.128 120.300 -0.086 0.000 2.224 140 Y HA -0.232 4.317 4.550 -0.002 0.000 0.289 140 Y C 1.218 177.118 175.900 -0.000 0.000 1.146 140 Y CA 0.779 58.848 58.100 -0.052 0.000 1.182 140 Y CB 0.302 38.728 38.460 -0.056 0.000 0.983 140 Y HN 0.136 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.587 120.500 0.145 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.154 56.100 0.089 0.000 0.921 141 R CB 0.000 30.348 30.300 0.080 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535