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 1q5u_1_Y DATA FIRST_RESID 0 DATA SEQUENCE HMQLRFARLS EHATAPTRGS ARAAGYDLYS AYDYTIPPME KAVVKTDIQI DATA SEQUENCE ALPSGCYGRV APRSGLAAKH FIDVGAGVID EDYRGNVGVV LFNFGKEKFE DATA SEQUENCE VKKGDRIAQL ICERIFYPEI EEVQALD 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.349 175.328 0.035 0.000 0.993 0 H CA 0.000 56.065 56.048 0.028 0.000 1.023 0 H CB 0.000 29.774 29.762 0.020 0.000 1.292 1 M N 1.643 121.441 119.600 0.330 0.000 2.470 1 M HA 0.266 4.746 4.480 0.001 0.000 0.262 1 M C 0.243 176.632 176.300 0.149 0.000 1.211 1 M CA 0.265 55.681 55.300 0.194 0.000 1.125 1 M CB 1.014 33.712 32.600 0.163 0.000 1.480 1 M HN 0.445 nan 8.290 nan 0.000 0.541 2 Q N 1.771 121.682 119.800 0.185 0.000 2.204 2 Q HA 0.548 4.888 4.340 0.001 0.000 0.254 2 Q C -1.050 174.951 176.000 0.002 0.000 0.981 2 Q CA -0.861 55.003 55.803 0.100 0.000 0.897 2 Q CB 1.905 30.730 28.738 0.146 0.000 1.273 2 Q HN 0.330 nan 8.270 nan 0.000 0.464 3 L N 1.816 123.040 121.223 0.001 0.000 2.295 3 L HA 0.344 4.685 4.340 0.001 0.000 0.288 3 L C -0.709 176.160 176.870 -0.001 0.000 1.079 3 L CA 0.167 54.985 54.840 -0.037 0.000 0.830 3 L CB 0.334 42.325 42.059 -0.114 0.000 1.200 3 L HN 0.572 nan 8.230 nan 0.000 0.438 4 R N 5.257 125.754 120.500 -0.005 0.000 2.428 4 R HA 0.641 4.982 4.340 0.001 0.000 0.294 4 R C -0.987 175.381 176.300 0.114 0.000 1.000 4 R CA -0.417 55.697 56.100 0.023 0.000 0.960 4 R CB 1.300 31.567 30.300 -0.055 0.000 1.076 4 R HN 0.662 nan 8.270 nan 0.000 0.475 5 F N -0.475 119.434 119.950 -0.068 0.000 2.613 5 F HA 0.867 5.395 4.527 0.001 0.000 0.314 5 F C -1.524 174.253 175.800 -0.039 0.000 1.075 5 F CA -1.172 56.796 58.000 -0.053 0.000 0.945 5 F CB 1.717 40.682 39.000 -0.059 0.000 1.310 5 F HN 0.522 nan 8.300 nan 0.000 0.467 6 A N 2.378 125.153 122.820 -0.075 0.000 2.449 6 A HA 0.791 5.111 4.320 0.001 0.000 0.302 6 A C -1.135 176.478 177.584 0.049 0.000 1.048 6 A CA -1.162 50.776 52.037 -0.165 0.000 0.708 6 A CB 1.461 20.395 19.000 -0.109 0.000 1.274 6 A HN 0.893 nan 8.150 nan 0.000 0.410 7 R N 1.059 121.569 120.500 0.017 0.000 2.390 7 R HA 0.449 4.790 4.340 0.001 0.000 0.291 7 R C 0.101 176.427 176.300 0.044 0.000 1.070 7 R CA -0.270 55.883 56.100 0.089 0.000 1.014 7 R CB 0.702 31.045 30.300 0.070 0.000 1.007 7 R HN 0.678 nan 8.270 nan 0.000 0.466 8 L N 0.980 122.243 121.223 0.067 0.000 2.640 8 L HA 0.174 4.514 4.340 0.001 0.000 0.230 8 L C 0.205 177.109 176.870 0.057 0.000 1.123 8 L CA 0.031 54.906 54.840 0.058 0.000 0.900 8 L CB 0.201 42.308 42.059 0.081 0.000 1.146 8 L HN 0.759 nan 8.230 nan 0.000 0.484 9 S N -2.060 113.661 115.700 0.036 0.000 2.615 9 S HA 0.096 4.567 4.470 0.001 0.000 0.268 9 S C 0.400 174.940 174.600 -0.101 0.000 1.146 9 S CA -0.661 57.528 58.200 -0.018 0.000 0.818 9 S CB 1.052 64.289 63.200 0.063 0.000 1.111 9 S HN 0.182 nan 8.310 nan 0.000 0.465 10 E N 0.729 120.784 120.200 -0.242 0.000 2.472 10 E HA -0.174 4.177 4.350 0.001 0.000 0.200 10 E C 0.685 177.114 176.600 -0.286 0.000 1.046 10 E CA 1.369 57.608 56.400 -0.267 0.000 0.871 10 E CB -0.736 28.787 29.700 -0.295 0.000 0.806 10 E HN 0.885 nan 8.360 nan 0.000 0.533 11 H N 0.821 119.836 119.070 -0.090 0.000 2.548 11 H HA 0.345 4.901 4.556 0.001 0.000 0.265 11 H C 0.899 176.134 175.328 -0.155 0.000 0.969 11 H CA 0.149 56.093 56.048 -0.172 0.000 1.155 11 H CB 0.406 29.957 29.762 -0.351 0.000 1.394 11 H HN 0.262 nan 8.280 nan 0.000 0.570 12 A N 0.958 123.773 122.820 -0.008 0.000 2.351 12 A HA 0.357 4.677 4.320 0.001 0.000 0.257 12 A C 0.145 177.712 177.584 -0.027 0.000 1.087 12 A CA -0.132 51.911 52.037 0.010 0.000 0.798 12 A CB 0.320 19.358 19.000 0.063 0.000 1.033 12 A HN 0.230 nan 8.150 nan 0.000 0.488 13 T N 1.497 116.012 114.554 -0.066 0.000 2.824 13 T HA 0.573 4.923 4.350 0.001 0.000 0.282 13 T C 0.241 174.823 174.700 -0.195 0.000 0.993 13 T CA 0.292 62.261 62.100 -0.220 0.000 0.967 13 T CB 1.430 69.955 68.868 -0.572 0.000 0.960 13 T HN 1.133 nan 8.240 nan 0.000 0.441 14 A N 5.085 127.807 122.820 -0.163 0.000 2.546 14 A HA 0.440 4.760 4.320 0.001 0.000 0.243 14 A C -2.222 175.210 177.584 -0.253 0.000 1.063 14 A CA -0.837 51.039 52.037 -0.269 0.000 0.757 14 A CB -0.581 18.429 19.000 0.017 0.000 0.991 14 A HN 0.489 nan 8.150 nan 0.000 0.503 15 P HA 0.225 nan 4.420 nan 0.000 0.267 15 P C 0.055 177.461 177.300 0.176 0.000 1.200 15 P CA 0.323 63.428 63.100 0.008 0.000 0.772 15 P CB 0.679 32.270 31.700 -0.183 0.000 0.855 16 T N 0.117 114.885 114.554 0.357 0.000 2.916 16 T HA 0.670 5.020 4.350 0.001 0.000 0.292 16 T C -0.716 174.086 174.700 0.170 0.000 1.055 16 T CA -1.084 61.194 62.100 0.298 0.000 1.009 16 T CB 1.934 70.944 68.868 0.237 0.000 1.118 16 T HN 0.303 nan 8.240 nan 0.000 0.497 17 R N -0.308 120.185 120.500 -0.011 0.000 2.513 17 R HA 0.576 4.917 4.340 0.001 0.000 0.301 17 R C 1.287 177.518 176.300 -0.114 0.000 0.968 17 R CA -0.516 55.433 56.100 -0.251 0.000 0.872 17 R CB 1.224 31.138 30.300 -0.643 0.000 1.177 17 R HN 0.953 nan 8.270 nan 0.000 0.444 18 G N 1.123 109.864 108.800 -0.097 0.000 2.421 18 G HA2 -0.125 3.836 3.960 0.001 0.000 0.217 18 G HA3 -0.125 3.836 3.960 0.001 0.000 0.217 18 G C 0.277 175.143 174.900 -0.057 0.000 1.143 18 G CA 0.681 45.748 45.100 -0.054 0.000 0.784 18 G HN 0.496 nan 8.290 nan 0.000 0.541 19 S N -2.017 113.632 115.700 -0.085 0.000 2.599 19 S HA 0.600 5.070 4.470 0.001 0.000 0.287 19 S C 1.088 175.636 174.600 -0.086 0.000 1.105 19 S CA 0.312 58.470 58.200 -0.069 0.000 0.899 19 S CB 1.674 64.838 63.200 -0.059 0.000 1.100 19 S HN 0.474 nan 8.310 nan 0.000 0.482 20 A N 2.574 125.360 122.820 -0.057 0.000 2.070 20 A HA 0.074 4.394 4.320 0.001 0.000 0.220 20 A C 1.721 179.270 177.584 -0.059 0.000 1.159 20 A CA 1.035 53.042 52.037 -0.051 0.000 0.656 20 A CB -0.339 18.647 19.000 -0.024 0.000 0.800 20 A HN 0.800 nan 8.150 nan 0.000 0.453 21 R N -0.885 119.579 120.500 -0.060 0.000 2.546 21 R HA 0.379 4.720 4.340 0.001 0.000 0.320 21 R C 0.152 176.409 176.300 -0.072 0.000 1.021 21 R CA 0.253 56.319 56.100 -0.056 0.000 1.088 21 R CB 0.482 30.758 30.300 -0.039 0.000 1.278 21 R HN 0.372 nan 8.270 nan 0.000 0.557 22 A N 0.570 123.329 122.820 -0.102 0.000 2.401 22 A HA 0.455 4.776 4.320 0.001 0.000 0.259 22 A C 1.295 178.801 177.584 -0.130 0.000 1.103 22 A CA 0.108 52.076 52.037 -0.116 0.000 0.789 22 A CB 0.636 19.549 19.000 -0.145 0.000 1.035 22 A HN 0.372 nan 8.150 nan 0.000 0.491 23 A N 2.483 125.242 122.820 -0.101 0.000 2.015 23 A HA 0.381 4.702 4.320 0.001 0.000 0.219 23 A C 1.227 178.754 177.584 -0.095 0.000 1.163 23 A CA 1.555 53.540 52.037 -0.087 0.000 0.646 23 A CB -0.395 18.563 19.000 -0.069 0.000 0.806 23 A HN 1.576 nan 8.150 nan 0.000 0.448 24 G N -2.700 106.030 108.800 -0.117 0.000 2.574 24 G HA2 0.520 4.481 3.960 0.001 0.000 0.299 24 G HA3 0.520 4.481 3.960 0.001 0.000 0.299 24 G C -1.307 173.504 174.900 -0.148 0.000 1.298 24 G CA -0.605 44.444 45.100 -0.085 0.000 0.952 24 G HN 0.087 nan 8.290 nan 0.000 0.477 25 Y N 0.943 121.211 120.300 -0.053 0.000 2.316 25 Y HA 0.204 4.755 4.550 0.002 0.000 0.331 25 Y C 0.729 176.587 175.900 -0.070 0.000 1.083 25 Y CA -0.218 57.853 58.100 -0.050 0.000 1.206 25 Y CB 1.145 39.574 38.460 -0.052 0.000 1.195 25 Y HN 0.333 nan 8.280 nan 0.000 0.497 26 D N 4.191 124.621 120.400 0.050 0.000 2.389 26 D HA 0.174 4.815 4.640 0.001 0.000 0.247 26 D C -0.474 175.765 176.300 -0.102 0.000 1.128 26 D CA 0.308 54.251 54.000 -0.095 0.000 0.884 26 D CB 1.071 41.740 40.800 -0.219 0.000 1.194 26 D HN 0.400 nan 8.370 nan 0.000 0.441 27 L N 2.369 123.490 121.223 -0.169 0.000 2.325 27 L HA 0.375 4.716 4.340 0.001 0.000 0.278 27 L C -0.613 176.148 176.870 -0.181 0.000 1.023 27 L CA -0.910 53.886 54.840 -0.073 0.000 0.811 27 L CB 0.908 42.953 42.059 -0.025 0.000 1.249 27 L HN 0.289 nan 8.230 nan 0.000 0.431 28 Y N 0.495 120.795 120.300 -0.001 0.000 2.409 28 Y HA 0.268 4.819 4.550 0.001 0.000 0.339 28 Y C 0.617 176.538 175.900 0.034 0.000 1.033 28 Y CA -0.476 57.633 58.100 0.015 0.000 1.094 28 Y CB 2.150 40.611 38.460 0.001 0.000 1.210 28 Y HN 0.499 nan 8.280 nan 0.000 0.456 29 S N 1.405 117.222 115.700 0.195 0.000 2.549 29 S HA 0.313 4.783 4.470 0.001 0.000 0.283 29 S C 0.870 175.549 174.600 0.132 0.000 1.320 29 S CA 0.084 58.400 58.200 0.195 0.000 1.058 29 S CB 0.564 63.903 63.200 0.232 0.000 0.882 29 S HN 0.861 nan 8.310 nan 0.000 0.498 30 A N 4.402 127.266 122.820 0.074 0.000 2.238 30 A HA 0.383 4.704 4.320 0.001 0.000 0.210 30 A C -0.210 177.001 177.584 -0.622 0.000 1.179 30 A CA 0.314 52.205 52.037 -0.242 0.000 0.827 30 A CB -0.014 18.796 19.000 -0.317 0.000 0.856 30 A HN 0.805 nan 8.150 nan 0.000 0.488 31 Y N -0.967 119.366 120.300 0.056 0.000 2.705 31 Y HA 0.490 5.040 4.550 0.001 0.000 0.332 31 Y C -1.028 174.716 175.900 -0.261 0.000 1.157 31 Y CA -1.734 56.261 58.100 -0.175 0.000 1.091 31 Y CB 1.019 39.294 38.460 -0.308 0.000 1.301 31 Y HN -0.010 nan 8.280 nan 0.000 0.488 32 D N 0.719 120.955 120.400 -0.273 0.000 2.193 32 D HA 0.354 4.995 4.640 0.001 0.000 0.244 32 D C -1.442 174.561 176.300 -0.496 0.000 1.064 32 D CA -0.089 53.763 54.000 -0.248 0.000 0.845 32 D CB 1.115 41.827 40.800 -0.147 0.000 1.148 32 D HN 0.360 nan 8.370 nan 0.000 0.464 33 Y N -0.192 120.117 120.300 0.015 0.000 2.457 33 Y HA 0.327 4.878 4.550 0.000 0.000 0.343 33 Y C 0.262 176.153 175.900 -0.015 0.000 0.994 33 Y CA -0.916 57.191 58.100 0.011 0.000 1.031 33 Y CB 2.202 40.684 38.460 0.037 0.000 1.246 33 Y HN 0.010 nan 8.280 nan 0.000 0.449 34 T N 4.952 119.584 114.554 0.130 0.000 2.770 34 T HA 0.534 4.884 4.350 0.001 0.000 0.297 34 T C -0.298 174.462 174.700 0.101 0.000 0.997 34 T CA -0.438 61.705 62.100 0.073 0.000 0.949 34 T CB -0.073 68.811 68.868 0.028 0.000 0.941 34 T HN 0.374 nan 8.240 nan 0.000 0.457 35 I N 6.076 126.716 120.570 0.117 0.000 2.306 35 I HA 0.304 4.474 4.170 0.001 0.000 0.288 35 I C -2.260 173.907 176.117 0.083 0.000 1.036 35 I CA -2.602 58.762 61.300 0.107 0.000 1.221 35 I CB 1.214 39.294 38.000 0.132 0.000 1.385 35 I HN 0.276 nan 8.210 nan 0.000 0.472 36 P HA 0.157 nan 4.420 nan 0.000 0.271 36 P C -2.500 174.811 177.300 0.018 0.000 1.233 36 P CA -1.206 61.914 63.100 0.034 0.000 0.789 36 P CB -0.275 31.437 31.700 0.019 0.000 0.951 37 P HA 0.036 nan 4.420 nan 0.000 0.265 37 P C 0.151 177.431 177.300 -0.033 0.000 1.193 37 P CA 0.678 63.778 63.100 0.000 0.000 0.765 37 P CB -0.129 31.582 31.700 0.019 0.000 0.823 38 M N -0.883 118.673 119.600 -0.074 0.000 2.537 38 M HA -0.181 4.299 4.480 0.001 0.000 0.205 38 M C -0.198 176.034 176.300 -0.113 0.000 0.450 38 M CA 1.297 56.545 55.300 -0.087 0.000 0.553 38 M CB -2.030 30.550 32.600 -0.033 0.000 2.046 38 M HN 0.462 nan 8.290 nan 0.000 0.797 39 E N 0.442 120.562 120.200 -0.135 0.000 2.410 39 E HA 0.725 5.075 4.350 0.001 0.000 0.269 39 E C -0.062 176.477 176.600 -0.101 0.000 0.937 39 E CA -0.642 55.701 56.400 -0.095 0.000 0.793 39 E CB 2.113 31.791 29.700 -0.037 0.000 1.314 39 E HN 0.449 nan 8.360 nan 0.000 0.447 40 K N -0.732 119.650 120.400 -0.030 0.000 2.350 40 K HA 0.924 5.245 4.320 0.001 0.000 0.241 40 K C -1.031 175.579 176.600 0.018 0.000 0.994 40 K CA -1.084 55.235 56.287 0.053 0.000 0.839 40 K CB 2.200 34.804 32.500 0.174 0.000 1.244 40 K HN 0.390 nan 8.250 nan 0.000 0.443 41 A N 0.648 123.458 122.820 -0.018 0.000 2.572 41 A HA 0.529 4.850 4.320 0.001 0.000 0.295 41 A C -1.218 176.275 177.584 -0.152 0.000 1.072 41 A CA -0.777 51.211 52.037 -0.081 0.000 0.691 41 A CB 1.847 20.772 19.000 -0.124 0.000 1.291 41 A HN 0.849 nan 8.150 nan 0.000 0.404 42 V N 0.738 120.557 119.914 -0.158 0.000 2.370 42 V HA 0.736 4.857 4.120 0.001 0.000 0.279 42 V C -0.704 175.196 176.094 -0.325 0.000 1.029 42 V CA -0.434 61.761 62.300 -0.174 0.000 0.870 42 V CB 0.846 32.628 31.823 -0.068 0.000 0.984 42 V HN 0.714 nan 8.190 nan 0.000 0.451 43 V N 6.417 126.118 119.914 -0.355 0.000 2.350 43 V HA 0.411 4.532 4.120 0.001 0.000 0.276 43 V C 0.508 176.592 176.094 -0.016 0.000 1.028 43 V CA -0.550 61.485 62.300 -0.442 0.000 0.860 43 V CB 1.105 32.708 31.823 -0.366 0.000 0.990 43 V HN 0.956 nan 8.190 nan 0.000 0.453 44 K N 2.341 122.878 120.400 0.228 0.000 2.249 44 K HA 0.291 4.612 4.320 0.001 0.000 0.280 44 K C 1.165 177.942 176.600 0.294 0.000 1.033 44 K CA 0.132 56.590 56.287 0.285 0.000 0.946 44 K CB 1.248 33.974 32.500 0.377 0.000 1.005 44 K HN 0.860 nan 8.250 nan 0.000 0.469 45 T N -1.779 112.896 114.554 0.202 0.000 3.037 45 T HA 0.007 4.358 4.350 0.001 0.000 0.252 45 T C 0.164 174.954 174.700 0.151 0.000 1.073 45 T CA 0.009 62.205 62.100 0.160 0.000 1.091 45 T CB 0.016 68.957 68.868 0.120 0.000 0.935 45 T HN 0.670 nan 8.240 nan 0.000 0.488 46 D N 1.207 121.721 120.400 0.190 0.000 2.870 46 D HA -0.124 4.516 4.640 0.001 0.000 0.228 46 D C -0.174 176.210 176.300 0.141 0.000 1.147 46 D CA 1.073 55.178 54.000 0.175 0.000 0.757 46 D CB -1.851 39.048 40.800 0.164 0.000 1.091 46 D HN 0.890 nan 8.370 nan 0.000 0.429 47 I N -2.478 118.178 120.570 0.144 0.000 2.646 47 I HA 0.561 4.731 4.170 0.001 0.000 0.299 47 I C -0.139 176.062 176.117 0.139 0.000 1.036 47 I CA -1.028 60.371 61.300 0.165 0.000 1.074 47 I CB 1.922 40.034 38.000 0.187 0.000 1.258 47 I HN -0.130 nan 8.210 nan 0.000 0.430 48 Q N 5.907 125.783 119.800 0.126 0.000 2.306 48 Q HA 0.787 5.128 4.340 0.001 0.000 0.265 48 Q C -0.853 175.214 176.000 0.112 0.000 1.022 48 Q CA -0.909 54.939 55.803 0.074 0.000 0.853 48 Q CB 2.727 31.463 28.738 -0.004 0.000 1.327 48 Q HN 0.836 nan 8.270 nan 0.000 0.449 49 I N -2.121 118.506 120.570 0.094 0.000 2.689 49 I HA 0.883 5.054 4.170 0.001 0.000 0.299 49 I C -1.167 174.983 176.117 0.055 0.000 1.059 49 I CA -1.374 59.985 61.300 0.099 0.000 1.055 49 I CB 2.336 40.393 38.000 0.095 0.000 1.243 49 I HN 0.706 nan 8.210 nan 0.000 0.425 50 A N 6.573 129.409 122.820 0.027 0.000 2.328 50 A HA 0.687 5.007 4.320 0.001 0.000 0.318 50 A C -0.504 177.068 177.584 -0.020 0.000 1.347 50 A CA -0.517 51.514 52.037 -0.009 0.000 0.842 50 A CB 0.324 19.289 19.000 -0.057 0.000 1.148 50 A HN 0.755 nan 8.150 nan 0.000 0.499 51 L N 3.103 124.335 121.223 0.015 0.000 2.439 51 L HA 0.265 4.606 4.340 0.001 0.000 0.269 51 L C -1.856 175.012 176.870 -0.003 0.000 1.179 51 L CA -1.543 53.308 54.840 0.018 0.000 0.828 51 L CB 0.447 42.543 42.059 0.060 0.000 1.106 51 L HN 0.430 nan 8.230 nan 0.000 0.467 52 P HA -0.020 nan 4.420 nan 0.000 0.267 52 P C -0.483 176.848 177.300 0.052 0.000 1.200 52 P CA -0.188 62.920 63.100 0.012 0.000 0.772 52 P CB 0.617 32.339 31.700 0.037 0.000 0.855 53 S N 1.614 117.351 115.700 0.061 0.000 2.549 53 S HA 0.348 4.819 4.470 0.001 0.000 0.286 53 S C 1.284 175.966 174.600 0.136 0.000 1.314 53 S CA 0.920 59.175 58.200 0.093 0.000 1.062 53 S CB -1.156 62.092 63.200 0.080 0.000 0.865 53 S HN 0.905 nan 8.310 nan 0.000 0.498 54 G N 2.281 111.217 108.800 0.226 0.000 2.132 54 G HA2 -0.210 3.751 3.960 0.001 0.000 0.234 54 G HA3 -0.210 3.751 3.960 0.001 0.000 0.234 54 G C 0.301 175.310 174.900 0.181 0.000 0.989 54 G CA 0.096 45.357 45.100 0.269 0.000 0.676 54 G HN 1.854 nan 8.290 nan 0.000 0.522 55 C N -1.365 118.054 119.300 0.197 0.000 3.291 55 C HA 0.978 5.438 4.460 0.001 0.000 0.316 55 C C -0.300 174.824 174.990 0.224 0.000 1.391 55 C CA -1.129 57.964 59.018 0.125 0.000 1.394 55 C CB 1.199 28.957 27.740 0.030 0.000 1.744 55 C HN 1.523 nan 8.230 nan 0.000 0.461 56 Y N 0.239 120.557 120.300 0.030 0.000 2.621 56 Y HA 0.818 5.369 4.550 0.001 0.000 0.334 56 Y C 0.016 175.931 175.900 0.026 0.000 1.074 56 Y CA -0.766 57.361 58.100 0.045 0.000 1.149 56 Y CB 1.028 39.502 38.460 0.024 0.000 1.302 56 Y HN 1.151 nan 8.280 nan 0.000 0.501 57 G N 2.251 111.031 108.800 -0.033 0.000 2.356 57 G HA2 0.423 4.384 3.960 0.001 0.000 0.312 57 G HA3 0.423 4.384 3.960 0.001 0.000 0.312 57 G C -1.142 173.660 174.900 -0.163 0.000 1.096 57 G CA -1.053 43.967 45.100 -0.134 0.000 0.950 57 G HN 0.796 nan 8.290 nan 0.000 0.428 58 R N 3.021 123.319 120.500 -0.337 0.000 2.207 58 R HA 0.371 4.712 4.340 0.001 0.000 0.334 58 R C -0.412 175.844 176.300 -0.074 0.000 1.013 58 R CA -0.510 55.498 56.100 -0.153 0.000 0.858 58 R CB 0.979 31.159 30.300 -0.200 0.000 1.094 58 R HN 0.282 nan 8.270 nan 0.000 0.457 59 V N 4.607 124.503 119.914 -0.030 0.000 2.439 59 V HA 0.354 4.475 4.120 0.001 0.000 0.271 59 V C 0.367 176.433 176.094 -0.047 0.000 1.040 59 V CA -0.129 62.146 62.300 -0.042 0.000 1.002 59 V CB 0.734 32.528 31.823 -0.049 0.000 1.000 59 V HN 0.897 nan 8.190 nan 0.000 0.477 60 A N 7.763 130.552 122.820 -0.051 0.000 2.380 60 A HA 0.955 5.276 4.320 0.001 0.000 0.315 60 A C -2.854 174.699 177.584 -0.052 0.000 1.101 60 A CA -2.117 49.892 52.037 -0.047 0.000 0.771 60 A CB 1.622 20.595 19.000 -0.045 0.000 1.287 60 A HN 0.620 nan 8.150 nan 0.000 0.436 61 P HA 0.251 nan 4.420 nan 0.000 0.271 61 P C -0.658 176.619 177.300 -0.039 0.000 1.216 61 P CA -0.109 62.966 63.100 -0.042 0.000 0.776 61 P CB 0.434 32.123 31.700 -0.020 0.000 0.881 62 R N 1.582 122.058 120.500 -0.039 0.000 2.438 62 R HA 0.180 4.521 4.340 0.001 0.000 0.287 62 R C 1.267 177.556 176.300 -0.018 0.000 1.077 62 R CA -0.088 55.993 56.100 -0.032 0.000 1.034 62 R CB 0.190 30.473 30.300 -0.029 0.000 0.993 62 R HN 0.488 nan 8.270 nan 0.000 0.459 63 S N 1.939 117.628 115.700 -0.019 0.000 2.368 63 S HA -0.122 4.349 4.470 0.001 0.000 0.224 63 S C 1.979 176.572 174.600 -0.011 0.000 1.029 63 S CA 1.415 59.604 58.200 -0.017 0.000 0.988 63 S CB -0.161 63.026 63.200 -0.023 0.000 0.838 63 S HN 0.921 nan 8.310 nan 0.000 0.462 64 G N 1.882 110.682 108.800 0.000 0.000 2.446 64 G HA2 -0.164 3.797 3.960 0.001 0.000 0.217 64 G HA3 -0.164 3.797 3.960 0.001 0.000 0.217 64 G C 1.269 176.192 174.900 0.039 0.000 1.168 64 G CA 0.725 45.833 45.100 0.013 0.000 0.771 64 G HN 0.348 nan 8.290 nan 0.000 0.551 65 L N 1.228 122.494 121.223 0.072 0.000 2.131 65 L HA 0.108 4.449 4.340 0.001 0.000 0.210 65 L C 3.190 180.086 176.870 0.042 0.000 1.092 65 L CA 1.534 56.440 54.840 0.109 0.000 0.759 65 L CB -0.885 41.193 42.059 0.033 0.000 0.903 65 L HN 0.302 nan 8.230 nan 0.000 0.435 66 A N -0.969 121.860 122.820 0.015 0.000 1.854 66 A HA -0.049 4.272 4.320 0.001 0.000 0.214 66 A C 2.458 180.027 177.584 -0.024 0.000 1.192 66 A CA 1.553 53.604 52.037 0.023 0.000 0.611 66 A CB -0.888 18.122 19.000 0.017 0.000 0.832 66 A HN 0.361 nan 8.150 nan 0.000 0.442 67 A N -0.439 122.348 122.820 -0.055 0.000 1.930 67 A HA -0.101 4.219 4.320 0.001 0.000 0.217 67 A C 2.125 179.631 177.584 -0.130 0.000 1.175 67 A CA 1.784 53.762 52.037 -0.099 0.000 0.627 67 A CB -0.290 18.662 19.000 -0.080 0.000 0.815 67 A HN 0.542 nan 8.150 nan 0.000 0.443 68 K N -1.897 118.413 120.400 -0.150 0.000 2.168 68 K HA 0.066 4.386 4.320 0.001 0.000 0.201 68 K C 1.287 177.700 176.600 -0.312 0.000 1.049 68 K CA 1.216 57.328 56.287 -0.292 0.000 0.974 68 K CB -0.046 32.178 32.500 -0.460 0.000 0.792 68 K HN 0.665 nan 8.250 nan 0.000 0.463 69 H N -1.572 117.528 119.070 0.051 0.000 2.755 69 H HA 0.166 4.722 4.556 0.001 0.000 0.273 69 H C -0.730 174.685 175.328 0.146 0.000 1.055 69 H CA -0.272 55.824 56.048 0.079 0.000 1.191 69 H CB 0.527 30.300 29.762 0.018 0.000 1.536 69 H HN -0.009 nan 8.280 nan 0.000 0.529 70 F N 1.068 121.048 119.950 0.050 0.000 3.080 70 F HA -0.208 4.319 4.527 0.001 0.000 0.292 70 F C -0.909 174.930 175.800 0.066 0.000 0.891 70 F CA -0.330 57.723 58.000 0.089 0.000 1.086 70 F CB -1.378 37.703 39.000 0.134 0.000 1.095 70 F HN 0.034 nan 8.300 nan 0.000 0.633 71 I N 1.081 121.745 120.570 0.156 0.000 2.365 71 I HA 0.302 4.472 4.170 0.001 0.000 0.291 71 I C 0.519 176.675 176.117 0.066 0.000 1.004 71 I CA -0.083 61.180 61.300 -0.062 0.000 1.311 71 I CB 1.359 39.133 38.000 -0.377 0.000 1.401 71 I HN 0.070 nan 8.210 nan 0.000 0.491 72 D N 4.596 125.039 120.400 0.073 0.000 2.477 72 D HA 0.557 5.197 4.640 0.001 0.000 0.234 72 D C -1.208 175.020 176.300 -0.120 0.000 1.048 72 D CA -0.335 53.736 54.000 0.118 0.000 0.959 72 D CB 2.538 43.606 40.800 0.447 0.000 1.408 72 D HN 0.105 nan 8.370 nan 0.000 0.496 73 V N 1.578 121.398 119.914 -0.156 0.000 2.384 73 V HA 0.737 4.858 4.120 0.001 0.000 0.287 73 V C 0.921 176.760 176.094 -0.425 0.000 1.020 73 V CA -0.499 61.611 62.300 -0.317 0.000 0.850 73 V CB 1.202 32.920 31.823 -0.176 0.000 0.987 73 V HN 0.615 nan 8.190 nan 0.000 0.436 74 G N 2.634 110.932 108.800 -0.836 0.000 2.511 74 G HA2 0.688 4.649 3.960 0.001 0.000 0.316 74 G HA3 0.688 4.649 3.960 0.001 0.000 0.316 74 G C 0.467 175.207 174.900 -0.267 0.000 1.210 74 G CA 0.350 45.073 45.100 -0.628 0.000 0.969 74 G HN 1.482 nan 8.290 nan 0.000 0.492 75 A N -0.850 121.914 122.820 -0.094 0.000 5.308 75 A HA 0.252 4.573 4.320 0.001 0.000 0.321 75 A C 2.296 179.847 177.584 -0.054 0.000 1.849 75 A CA 3.253 55.256 52.037 -0.057 0.000 0.713 75 A CB -1.411 17.544 19.000 -0.074 0.000 1.360 75 A HN 2.928 nan 8.150 nan 0.000 0.384 76 G N -4.040 104.723 108.800 -0.061 0.000 2.176 76 G HA2 0.123 4.083 3.960 0.001 0.000 0.232 76 G HA3 0.123 4.083 3.960 0.001 0.000 0.232 76 G C 0.352 175.273 174.900 0.035 0.000 0.986 76 G CA 0.711 45.791 45.100 -0.033 0.000 0.643 76 G HN 1.978 nan 8.290 nan 0.000 0.522 77 V N 2.081 122.013 119.914 0.031 0.000 2.353 77 V HA 0.516 4.636 4.120 0.001 0.000 0.264 77 V C 0.595 176.708 176.094 0.032 0.000 1.049 77 V CA -0.214 62.146 62.300 0.100 0.000 0.896 77 V CB 1.090 32.891 31.823 -0.036 0.000 1.025 77 V HN 0.313 nan 8.190 nan 0.000 0.475 78 I N 4.790 125.431 120.570 0.118 0.000 2.307 78 I HA 0.309 4.480 4.170 0.001 0.000 0.289 78 I C 0.241 176.448 176.117 0.150 0.000 1.021 78 I CA -0.419 60.895 61.300 0.023 0.000 1.224 78 I CB 0.981 39.003 38.000 0.037 0.000 1.376 78 I HN 0.507 nan 8.210 nan 0.000 0.470 79 D N 5.710 126.175 120.400 0.107 0.000 2.382 79 D HA -0.037 4.604 4.640 0.001 0.000 0.240 79 D C 1.068 177.496 176.300 0.213 0.000 1.146 79 D CA 0.078 54.183 54.000 0.175 0.000 0.897 79 D CB 1.197 42.080 40.800 0.138 0.000 1.197 79 D HN 0.586 nan 8.370 nan 0.000 0.432 80 E N 0.383 120.713 120.200 0.218 0.000 2.187 80 E HA -0.231 4.119 4.350 0.001 0.000 0.199 80 E C 0.716 177.388 176.600 0.120 0.000 1.004 80 E CA 1.251 57.754 56.400 0.170 0.000 0.813 80 E CB 0.233 30.037 29.700 0.174 0.000 0.736 80 E HN 0.444 nan 8.360 nan 0.000 0.468 81 D N -1.143 119.328 120.400 0.120 0.000 2.340 81 D HA -0.107 4.534 4.640 0.001 0.000 0.217 81 D C -0.143 176.229 176.300 0.119 0.000 1.081 81 D CA -0.356 53.695 54.000 0.085 0.000 0.842 81 D CB -0.655 40.174 40.800 0.048 0.000 0.934 81 D HN 0.119 nan 8.370 nan 0.000 0.511 82 Y N 1.826 122.150 120.300 0.039 0.000 2.402 82 Y HA 0.282 4.833 4.550 0.002 0.000 0.333 82 Y C 0.770 176.689 175.900 0.032 0.000 1.076 82 Y CA -0.209 57.913 58.100 0.037 0.000 1.299 82 Y CB 0.731 39.220 38.460 0.048 0.000 1.197 82 Y HN -0.252 nan 8.280 nan 0.000 0.517 83 R N 4.137 124.323 120.500 -0.523 0.000 2.535 83 R HA 0.248 4.589 4.340 0.001 0.000 0.323 83 R C 0.534 176.509 176.300 -0.542 0.000 0.979 83 R CA 0.280 56.144 56.100 -0.393 0.000 1.120 83 R CB 0.463 30.647 30.300 -0.192 0.000 1.306 83 R HN 0.859 nan 8.270 nan 0.000 0.540 84 G N 0.746 108.843 108.800 -1.172 0.000 2.563 84 G HA2 -0.018 3.943 3.960 0.001 0.000 0.283 84 G HA3 -0.018 3.943 3.960 0.001 0.000 0.283 84 G C -0.074 174.685 174.900 -0.235 0.000 1.309 84 G CA -0.410 44.288 45.100 -0.670 0.000 1.022 84 G HN 0.067 nan 8.290 nan 0.000 0.501 85 N N -0.465 118.249 118.700 0.025 0.000 2.452 85 N HA 0.012 4.752 4.740 0.001 0.000 0.266 85 N C 0.171 175.831 175.510 0.250 0.000 1.209 85 N CA -0.159 52.971 53.050 0.134 0.000 0.929 85 N CB 0.920 39.486 38.487 0.133 0.000 1.063 85 N HN 0.057 nan 8.380 nan 0.000 0.472 86 V N 3.098 123.149 119.914 0.228 0.000 2.421 86 V HA 0.267 4.388 4.120 0.001 0.000 0.271 86 V C 1.216 177.393 176.094 0.138 0.000 1.031 86 V CA -0.300 62.129 62.300 0.215 0.000 1.032 86 V CB 0.260 32.179 31.823 0.161 0.000 1.009 86 V HN 0.685 nan 8.190 nan 0.000 0.477 87 G N 3.964 112.824 108.800 0.100 0.000 2.379 87 G HA2 0.590 4.550 3.960 0.001 0.000 0.327 87 G HA3 0.590 4.550 3.960 0.001 0.000 0.327 87 G C -0.993 173.897 174.900 -0.018 0.000 1.145 87 G CA -0.465 44.662 45.100 0.046 0.000 0.905 87 G HN 0.512 nan 8.290 nan 0.000 0.466 88 V N 2.399 122.283 119.914 -0.050 0.000 2.370 88 V HA 0.255 4.376 4.120 0.001 0.000 0.283 88 V C 0.089 176.090 176.094 -0.156 0.000 1.023 88 V CA -0.676 61.565 62.300 -0.099 0.000 0.857 88 V CB 1.617 33.388 31.823 -0.087 0.000 0.985 88 V HN 0.525 nan 8.190 nan 0.000 0.443 89 V N 7.143 126.938 119.914 -0.197 0.000 2.372 89 V HA 0.315 4.435 4.120 0.001 0.000 0.261 89 V C 0.087 175.934 176.094 -0.412 0.000 1.055 89 V CA -0.128 62.011 62.300 -0.267 0.000 0.930 89 V CB 0.663 32.324 31.823 -0.270 0.000 1.031 89 V HN 0.585 nan 8.190 nan 0.000 0.479 90 L N 5.860 126.896 121.223 -0.312 0.000 2.295 90 L HA 0.586 4.927 4.340 0.001 0.000 0.285 90 L C -0.499 176.250 176.870 -0.202 0.000 1.035 90 L CA -0.192 54.468 54.840 -0.299 0.000 0.806 90 L CB 1.426 43.379 42.059 -0.177 0.000 1.214 90 L HN 0.458 nan 8.230 nan 0.000 0.426 91 F N 2.151 121.928 119.950 -0.288 0.000 2.427 91 F HA 0.283 4.811 4.527 0.001 0.000 0.346 91 F C 0.502 175.905 175.800 -0.661 0.000 1.120 91 F CA -0.781 56.893 58.000 -0.544 0.000 1.033 91 F CB 1.481 40.038 39.000 -0.739 0.000 1.126 91 F HN 0.537 nan 8.300 nan 0.000 0.462 92 N N 3.974 122.416 118.700 -0.429 0.000 2.546 92 N HA 0.208 4.948 4.740 0.001 0.000 0.238 92 N C -0.380 174.847 175.510 -0.471 0.000 0.984 92 N CA -0.433 52.403 53.050 -0.357 0.000 0.935 92 N CB 0.499 38.906 38.487 -0.133 0.000 1.122 92 N HN 0.474 nan 8.380 nan 0.000 0.510 93 F N 1.512 121.292 119.950 -0.283 0.000 2.727 93 F HA 0.304 4.831 4.527 0.001 0.000 0.302 93 F C 1.796 177.231 175.800 -0.608 0.000 1.097 93 F CA -0.447 57.161 58.000 -0.653 0.000 1.330 93 F CB -0.010 38.190 39.000 -1.333 0.000 1.084 93 F HN 0.358 nan 8.300 nan 0.000 0.578 94 G N -0.053 108.715 108.800 -0.053 0.000 2.651 94 G HA2 0.194 4.155 3.960 0.001 0.000 0.260 94 G HA3 0.194 4.155 3.960 0.001 0.000 0.260 94 G C 0.756 175.710 174.900 0.091 0.000 1.216 94 G CA -0.306 44.881 45.100 0.146 0.000 0.913 94 G HN -0.022 nan 8.290 nan 0.000 0.535 95 K N -0.633 119.844 120.400 0.129 0.000 2.367 95 K HA 0.206 4.526 4.320 0.001 0.000 0.194 95 K C 0.677 177.330 176.600 0.088 0.000 1.027 95 K CA 0.302 56.644 56.287 0.091 0.000 1.075 95 K CB 0.491 33.048 32.500 0.094 0.000 0.845 95 K HN 0.639 nan 8.250 nan 0.000 0.529 96 E N 0.738 121.007 120.200 0.115 0.000 2.222 96 E HA 0.191 4.542 4.350 0.001 0.000 0.267 96 E C -0.765 175.905 176.600 0.116 0.000 0.963 96 E CA -0.925 55.540 56.400 0.109 0.000 0.837 96 E CB 1.109 30.887 29.700 0.131 0.000 1.183 96 E HN -0.006 nan 8.360 nan 0.000 0.403 97 K N 1.191 121.646 120.400 0.091 0.000 2.355 97 K HA 0.174 4.495 4.320 0.001 0.000 0.270 97 K C -0.809 175.875 176.600 0.139 0.000 1.003 97 K CA -0.137 56.208 56.287 0.095 0.000 0.957 97 K CB 0.600 33.133 32.500 0.054 0.000 0.939 97 K HN 0.428 nan 8.250 nan 0.000 0.482 98 F N 1.776 121.718 119.950 -0.015 0.000 2.427 98 F HA 0.198 4.725 4.527 0.001 0.000 0.346 98 F C -0.399 175.382 175.800 -0.031 0.000 1.120 98 F CA -0.756 57.216 58.000 -0.048 0.000 1.033 98 F CB 1.383 40.349 39.000 -0.057 0.000 1.126 98 F HN 0.494 nan 8.300 nan 0.000 0.462 99 E N 5.618 125.384 120.200 -0.723 0.000 2.174 99 E HA 0.343 4.694 4.350 0.001 0.000 0.282 99 E C -0.989 175.242 176.600 -0.615 0.000 0.992 99 E CA -0.488 55.624 56.400 -0.481 0.000 0.803 99 E CB 2.160 31.671 29.700 -0.315 0.000 1.090 99 E HN 0.356 nan 8.360 nan 0.000 0.396 100 V N 4.292 124.076 119.914 -0.217 0.000 2.448 100 V HA 0.319 4.440 4.120 0.001 0.000 0.295 100 V C 0.145 176.247 176.094 0.013 0.000 1.025 100 V CA -0.784 61.486 62.300 -0.050 0.000 0.859 100 V CB 1.527 33.464 31.823 0.189 0.000 0.988 100 V HN 0.422 nan 8.190 nan 0.000 0.431 101 K N 2.652 123.048 120.400 -0.008 0.000 2.281 101 K HA 0.456 4.777 4.320 0.001 0.000 0.242 101 K C -0.351 176.267 176.600 0.030 0.000 0.971 101 K CA -1.108 55.176 56.287 -0.005 0.000 0.834 101 K CB 2.234 34.714 32.500 -0.034 0.000 1.181 101 K HN 0.618 nan 8.250 nan 0.000 0.435 102 K N 0.305 120.704 120.400 -0.001 0.000 2.491 102 K HA -0.020 4.300 4.320 0.001 0.000 0.279 102 K C 0.646 177.266 176.600 0.033 0.000 1.026 102 K CA 1.551 57.834 56.287 -0.008 0.000 1.070 102 K CB -0.281 32.172 32.500 -0.080 0.000 0.887 102 K HN 0.795 nan 8.250 nan 0.000 0.481 103 G N 3.149 112.002 108.800 0.088 0.000 2.194 103 G HA2 -0.198 3.762 3.960 0.001 0.000 0.236 103 G HA3 -0.198 3.762 3.960 0.001 0.000 0.236 103 G C -0.489 174.568 174.900 0.261 0.000 0.987 103 G CA 0.073 45.263 45.100 0.149 0.000 0.635 103 G HN 0.718 nan 8.290 nan 0.000 0.520 104 D N 0.764 121.263 120.400 0.164 0.000 2.389 104 D HA 0.465 5.106 4.640 0.001 0.000 0.247 104 D C 0.963 177.295 176.300 0.053 0.000 1.128 104 D CA -0.015 54.050 54.000 0.108 0.000 0.884 104 D CB 0.544 41.377 40.800 0.056 0.000 1.194 104 D HN 0.313 nan 8.370 nan 0.000 0.441 105 R N 1.801 122.250 120.500 -0.084 0.000 2.267 105 R HA 0.233 4.574 4.340 0.001 0.000 0.319 105 R C 0.777 177.010 176.300 -0.111 0.000 1.067 105 R CA -0.074 55.843 56.100 -0.304 0.000 0.936 105 R CB 0.391 30.481 30.300 -0.351 0.000 1.006 105 R HN 0.464 nan 8.270 nan 0.000 0.452 106 I N -0.761 119.748 120.570 -0.100 0.000 4.403 106 I HA 0.507 4.678 4.170 0.001 0.000 0.331 106 I C 0.336 176.423 176.117 -0.051 0.000 1.327 106 I CA -0.085 61.205 61.300 -0.016 0.000 1.175 106 I CB 0.893 38.912 38.000 0.033 0.000 1.165 106 I HN 0.446 nan 8.210 nan 0.000 0.413 107 A N 1.001 123.769 122.820 -0.086 0.000 2.536 107 A HA 0.814 5.135 4.320 0.001 0.000 0.293 107 A C -1.713 175.821 177.584 -0.085 0.000 1.119 107 A CA -0.570 51.420 52.037 -0.078 0.000 0.654 107 A CB 0.875 19.832 19.000 -0.072 0.000 1.291 107 A HN 0.326 nan 8.150 nan 0.000 0.439 108 Q N -0.382 119.379 119.800 -0.064 0.000 2.423 108 Q HA 0.797 5.138 4.340 0.001 0.000 0.278 108 Q C -1.811 174.170 176.000 -0.031 0.000 1.097 108 Q CA -0.864 54.910 55.803 -0.049 0.000 0.809 108 Q CB 2.082 30.787 28.738 -0.056 0.000 1.391 108 Q HN 0.929 nan 8.270 nan 0.000 0.428 109 L N 2.473 123.698 121.223 0.003 0.000 2.319 109 L HA 0.584 4.925 4.340 0.001 0.000 0.281 109 L C -1.624 175.252 176.870 0.010 0.000 1.005 109 L CA -0.523 54.320 54.840 0.005 0.000 0.828 109 L CB 1.368 43.444 42.059 0.029 0.000 1.227 109 L HN 0.739 nan 8.230 nan 0.000 0.415 110 I N 4.238 124.774 120.570 -0.056 0.000 2.441 110 I HA 0.301 4.472 4.170 0.001 0.000 0.295 110 I C -0.505 175.524 176.117 -0.145 0.000 0.994 110 I CA -0.603 60.647 61.300 -0.083 0.000 1.144 110 I CB 1.723 39.657 38.000 -0.111 0.000 1.314 110 I HN 0.535 nan 8.210 nan 0.000 0.445 111 C N 5.247 124.489 119.300 -0.098 0.000 2.145 111 C HA 0.190 4.651 4.460 0.001 0.000 0.374 111 C C 0.470 175.359 174.990 -0.168 0.000 1.035 111 C CA -0.729 58.217 59.018 -0.120 0.000 1.431 111 C CB -1.584 26.140 27.740 -0.027 0.000 1.789 111 C HN 0.550 nan 8.230 nan 0.000 0.483 112 E N 2.588 122.589 120.200 -0.331 0.000 2.223 112 E HA 0.153 4.503 4.350 0.001 0.000 0.282 112 E C 0.078 176.593 176.600 -0.143 0.000 1.046 112 E CA -0.006 56.222 56.400 -0.287 0.000 0.857 112 E CB 0.913 30.314 29.700 -0.498 0.000 1.055 112 E HN 0.604 nan 8.360 nan 0.000 0.409 113 R N 2.864 123.306 120.500 -0.096 0.000 2.389 113 R HA 0.378 4.719 4.340 0.001 0.000 0.295 113 R C 0.503 176.717 176.300 -0.143 0.000 1.075 113 R CA -0.008 56.038 56.100 -0.091 0.000 1.005 113 R CB 0.256 30.494 30.300 -0.103 0.000 0.987 113 R HN 0.507 nan 8.270 nan 0.000 0.452 114 I N -1.528 118.937 120.570 -0.174 0.000 3.074 114 I HA 0.518 4.689 4.170 0.001 0.000 0.310 114 I C -0.814 175.088 176.117 -0.359 0.000 1.153 114 I CA -1.224 59.900 61.300 -0.292 0.000 0.993 114 I CB 1.757 39.619 38.000 -0.230 0.000 1.237 114 I HN 0.289 nan 8.210 nan 0.000 0.443 115 F N 1.375 121.206 119.950 -0.198 0.000 2.377 115 F HA 0.430 4.958 4.527 0.000 0.000 0.328 115 F C -0.687 174.919 175.800 -0.325 0.000 1.094 115 F CA -0.563 57.343 58.000 -0.157 0.000 1.093 115 F CB 1.120 40.085 39.000 -0.058 0.000 1.214 115 F HN 0.345 nan 8.300 nan 0.000 0.518 116 Y N 2.165 122.610 120.300 0.241 0.000 2.919 116 Y HA 0.286 4.837 4.550 0.002 0.000 0.341 116 Y C -1.890 174.058 175.900 0.080 0.000 1.045 116 Y CA -2.244 55.931 58.100 0.124 0.000 1.218 116 Y CB -0.558 37.956 38.460 0.091 0.000 1.137 116 Y HN 0.279 nan 8.280 nan 0.000 0.577 117 P HA 0.226 nan 4.420 nan 0.000 0.277 117 P C -0.625 176.713 177.300 0.064 0.000 1.240 117 P CA -0.541 62.599 63.100 0.066 0.000 0.798 117 P CB 1.562 33.279 31.700 0.030 0.000 0.979 118 E N 0.436 120.656 120.200 0.032 0.000 2.343 118 E HA 0.388 4.738 4.350 0.001 0.000 0.269 118 E C -0.215 176.394 176.600 0.015 0.000 1.047 118 E CA -0.459 55.956 56.400 0.025 0.000 0.874 118 E CB 0.796 30.503 29.700 0.013 0.000 1.033 118 E HN 0.401 nan 8.360 nan 0.000 0.409 119 I N 1.459 122.039 120.570 0.016 0.000 2.392 119 I HA 0.241 4.411 4.170 0.001 0.000 0.295 119 I C -0.727 175.393 176.117 0.006 0.000 0.985 119 I CA -0.205 61.102 61.300 0.011 0.000 1.221 119 I CB 0.842 38.851 38.000 0.015 0.000 1.366 119 I HN 0.481 nan 8.210 nan 0.000 0.467 120 E N 6.406 126.608 120.200 0.003 0.000 2.256 120 E HA 0.250 4.601 4.350 0.001 0.000 0.268 120 E C -1.384 175.217 176.600 0.001 0.000 0.877 120 E CA -0.722 55.679 56.400 0.001 0.000 0.757 120 E CB 1.553 31.252 29.700 -0.002 0.000 1.183 120 E HN 0.632 nan 8.360 nan 0.000 0.418 121 E N 3.140 123.341 120.200 0.001 0.000 2.259 121 E HA 0.500 4.851 4.350 0.001 0.000 0.281 121 E C -1.129 175.471 176.600 0.000 0.000 1.027 121 E CA -0.408 55.993 56.400 0.001 0.000 0.838 121 E CB 1.328 31.029 29.700 0.002 0.000 1.066 121 E HN 0.421 nan 8.360 nan 0.000 0.401 122 V N 2.991 122.905 119.914 0.000 0.000 2.960 122 V HA 0.122 4.243 4.120 0.001 0.000 0.315 122 V C 0.569 176.663 176.094 -0.000 0.000 1.087 122 V CA -0.705 61.594 62.300 -0.000 0.000 0.982 122 V CB 1.903 33.725 31.823 -0.001 0.000 1.039 122 V HN 0.756 nan 8.190 nan 0.000 0.437 123 Q N 2.005 121.804 119.800 -0.000 0.000 2.030 123 Q HA 0.356 4.697 4.340 0.001 0.000 0.204 123 Q C 0.728 176.728 176.000 0.000 0.000 0.986 123 Q CA 2.253 58.056 55.803 0.000 0.000 0.843 123 Q CB -0.360 28.378 28.738 -0.000 0.000 0.904 123 Q HN 1.619 nan 8.270 nan 0.000 0.420 124 A N -0.712 122.108 122.820 -0.000 0.000 2.594 124 A HA 0.596 4.916 4.320 0.001 0.000 0.295 124 A C -1.740 175.844 177.584 -0.000 0.000 1.071 124 A CA -0.790 51.247 52.037 0.000 0.000 0.685 124 A CB 1.227 20.227 19.000 0.000 0.000 1.285 124 A HN 0.068 nan 8.150 nan 0.000 0.405 125 L N 1.590 122.813 121.223 0.000 0.000 2.322 125 L HA 0.451 4.791 4.340 0.001 0.000 0.279 125 L C 0.234 177.104 176.870 0.000 0.000 1.036 125 L CA 0.099 54.939 54.840 0.000 0.000 0.807 125 L CB 1.172 43.231 42.059 0.001 0.000 1.226 125 L HN 0.835 nan 8.230 nan 0.000 0.433 126 D N 0.000 120.400 120.400 0.000 0.000 6.856 126 D HA 0.000 4.641 4.640 0.001 0.000 0.175 126 D CA 0.000 54.000 54.000 0.000 0.000 0.868 126 D CB 0.000 40.800 40.800 0.000 0.000 0.688 126 D HN 0.000 nan 8.370 nan 0.000 0.683