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 1u2v_1_F DATA FIRST_RESID 3 DATA SEQUENCE ATLRPYLSAV RATLQAALCL ENFSSQVVER HNKPEVEVRS SKELLLQPVT DATA SEQUENCE ISRNEKEKVL IEGSINSVRV SIAVKQADEI EKILCHKFMR FMMMRAENFF DATA SEQUENCE ILRRKPVEGY DISFLITNFH TEQMYKHKLV DFVIHFMEEI DKEISEMKLS DATA SEQUENCE VNARARIVAE EFLKNF 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.596 177.584 0.021 0.000 1.274 3 A CA 0.000 52.045 52.037 0.014 0.000 0.836 3 A CB 0.000 19.005 19.000 0.008 0.000 0.831 4 T N -0.558 114.007 114.554 0.019 0.000 3.040 4 T HA 0.219 4.569 4.350 -0.001 0.000 0.250 4 T C 1.587 176.326 174.700 0.065 0.000 1.058 4 T CA 1.105 63.221 62.100 0.026 0.000 0.988 4 T CB -0.413 68.449 68.868 -0.010 0.000 0.993 4 T HN 0.309 nan 8.240 nan 0.000 0.519 5 L N 1.838 123.102 121.223 0.068 0.000 1.973 5 L HA 0.232 4.572 4.340 -0.001 0.000 0.208 5 L C 2.596 179.546 176.870 0.133 0.000 1.073 5 L CA 1.698 56.608 54.840 0.115 0.000 0.746 5 L CB -0.664 41.440 42.059 0.074 0.000 0.891 5 L HN 0.058 nan 8.230 nan 0.000 0.433 6 R N -0.229 120.318 120.500 0.079 0.000 2.096 6 R HA -0.158 4.182 4.340 -0.001 0.000 0.240 6 R C -0.183 176.157 176.300 0.067 0.000 1.139 6 R CA 2.259 58.395 56.100 0.059 0.000 0.952 6 R CB -1.795 28.529 30.300 0.040 0.000 0.854 6 R HN 0.331 nan 8.270 nan 0.000 0.436 7 P HA -0.130 nan 4.420 nan 0.000 0.218 7 P C 0.893 178.270 177.300 0.128 0.000 1.149 7 P CA 0.994 64.144 63.100 0.083 0.000 0.817 7 P CB -0.286 31.459 31.700 0.075 0.000 0.785 8 Y N 0.458 120.765 120.300 0.013 0.000 2.153 8 Y HA -0.119 4.431 4.550 -0.001 0.000 0.289 8 Y C 1.963 177.874 175.900 0.019 0.000 1.127 8 Y CA 1.390 59.500 58.100 0.017 0.000 1.131 8 Y CB -1.173 37.298 38.460 0.017 0.000 0.995 8 Y HN -0.228 nan 8.280 nan 0.000 0.505 9 L N -0.737 120.431 121.223 -0.091 0.000 2.131 9 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 9 L C 2.460 179.259 176.870 -0.119 0.000 1.092 9 L CA 1.454 56.176 54.840 -0.195 0.000 0.759 9 L CB -0.716 41.300 42.059 -0.071 0.000 0.903 9 L HN 0.152 nan 8.230 nan 0.000 0.435 10 S N 0.001 115.675 115.700 -0.044 0.000 2.368 10 S HA -0.135 4.335 4.470 -0.001 0.000 0.224 10 S C 2.222 176.803 174.600 -0.033 0.000 1.029 10 S CA 1.180 59.366 58.200 -0.024 0.000 0.988 10 S CB -0.228 62.974 63.200 0.004 0.000 0.838 10 S HN 0.502 nan 8.310 nan 0.000 0.462 11 A N 1.088 123.890 122.820 -0.029 0.000 1.898 11 A HA -0.021 4.299 4.320 -0.001 0.000 0.216 11 A C 2.313 179.862 177.584 -0.058 0.000 1.181 11 A CA 1.356 53.381 52.037 -0.020 0.000 0.620 11 A CB -0.803 18.210 19.000 0.023 0.000 0.819 11 A HN 0.343 nan 8.150 nan 0.000 0.442 12 V N 0.239 120.069 119.914 -0.140 0.000 2.358 12 V HA -0.243 3.877 4.120 -0.001 0.000 0.246 12 V C 2.643 178.678 176.094 -0.100 0.000 1.047 12 V CA 2.202 64.406 62.300 -0.160 0.000 1.035 12 V CB -0.846 30.789 31.823 -0.313 0.000 0.658 12 V HN 0.698 nan 8.190 nan 0.000 0.452 13 R N 0.590 121.037 120.500 -0.088 0.000 2.073 13 R HA -0.179 4.161 4.340 -0.001 0.000 0.234 13 R C 2.290 178.573 176.300 -0.028 0.000 1.134 13 R CA 1.847 57.917 56.100 -0.050 0.000 0.952 13 R CB -0.490 29.790 30.300 -0.034 0.000 0.850 13 R HN 0.455 nan 8.270 nan 0.000 0.433 14 A N 0.157 122.963 122.820 -0.023 0.000 1.902 14 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 14 A C 2.171 179.749 177.584 -0.011 0.000 1.181 14 A CA 2.018 54.048 52.037 -0.011 0.000 0.623 14 A CB -0.854 18.142 19.000 -0.006 0.000 0.818 14 A HN 0.510 nan 8.150 nan 0.000 0.443 15 T N 0.436 114.980 114.554 -0.018 0.000 2.821 15 T HA -0.057 4.293 4.350 -0.001 0.000 0.267 15 T C 1.756 176.447 174.700 -0.015 0.000 1.046 15 T CA 1.333 63.425 62.100 -0.014 0.000 1.139 15 T CB -0.341 68.518 68.868 -0.015 0.000 0.871 15 T HN 0.364 nan 8.240 nan 0.000 0.454 16 L N 0.592 121.801 121.223 -0.023 0.000 2.141 16 L HA -0.118 4.222 4.340 -0.001 0.000 0.209 16 L C 2.893 179.760 176.870 -0.004 0.000 1.094 16 L CA 1.265 56.092 54.840 -0.021 0.000 0.763 16 L CB -0.485 41.553 42.059 -0.034 0.000 0.908 16 L HN 0.314 nan 8.230 nan 0.000 0.437 17 Q N -0.534 119.267 119.800 0.002 0.000 2.079 17 Q HA -0.174 4.166 4.340 -0.001 0.000 0.200 17 Q C 2.448 178.453 176.000 0.009 0.000 0.974 17 Q CA 1.527 57.339 55.803 0.014 0.000 0.840 17 Q CB -0.177 28.570 28.738 0.016 0.000 0.898 17 Q HN 0.563 nan 8.270 nan 0.000 0.430 18 A N 0.852 123.673 122.820 0.002 0.000 1.902 18 A HA -0.124 4.196 4.320 -0.001 0.000 0.217 18 A C 2.212 179.794 177.584 -0.003 0.000 1.181 18 A CA 1.665 53.702 52.037 -0.001 0.000 0.623 18 A CB -0.668 18.331 19.000 -0.002 0.000 0.818 18 A HN 0.405 nan 8.150 nan 0.000 0.443 19 A N -0.701 122.116 122.820 -0.005 0.000 1.970 19 A HA 0.225 4.545 4.320 -0.001 0.000 0.216 19 A C 1.401 178.982 177.584 -0.004 0.000 1.170 19 A CA 0.576 52.608 52.037 -0.008 0.000 0.645 19 A CB -0.381 18.613 19.000 -0.010 0.000 0.816 19 A HN 0.401 nan 8.150 nan 0.000 0.447 20 L N 0.743 121.968 121.223 0.004 0.000 2.672 20 L HA 0.085 4.425 4.340 -0.001 0.000 0.238 20 L C -0.810 176.068 176.870 0.014 0.000 1.392 20 L CA -0.472 54.375 54.840 0.013 0.000 1.238 20 L CB -0.356 41.718 42.059 0.024 0.000 1.548 20 L HN 0.304 nan 8.230 nan 0.000 0.423 21 C N 1.631 120.932 119.300 0.001 0.000 3.003 21 C HA 0.455 4.915 4.460 -0.001 0.000 0.241 21 C C 0.357 175.338 174.990 -0.015 0.000 1.224 21 C CA -0.880 58.137 59.018 -0.002 0.000 1.560 21 C CB -0.585 27.153 27.740 -0.003 0.000 1.768 21 C HN 0.427 nan 8.230 nan 0.000 0.440 22 L N 2.112 123.323 121.223 -0.020 0.000 2.304 22 L HA 0.831 5.171 4.340 -0.001 0.000 0.268 22 L C 0.002 176.841 176.870 -0.051 0.000 1.010 22 L CA -0.464 54.351 54.840 -0.041 0.000 0.813 22 L CB 1.227 43.255 42.059 -0.051 0.000 1.315 22 L HN 0.565 nan 8.230 nan 0.000 0.445 23 E N -0.401 119.762 120.200 -0.061 0.000 2.412 23 E HA 0.231 4.580 4.350 -0.001 0.000 0.279 23 E C -1.531 175.022 176.600 -0.079 0.000 0.984 23 E CA -0.938 55.425 56.400 -0.062 0.000 0.788 23 E CB 1.553 31.247 29.700 -0.009 0.000 1.277 23 E HN 0.505 nan 8.360 nan 0.000 0.455 24 N N 1.499 120.125 118.700 -0.123 0.000 2.454 24 N HA 0.071 4.811 4.740 -0.001 0.000 0.260 24 N C -1.561 173.976 175.510 0.045 0.000 1.218 24 N CA 0.376 53.336 53.050 -0.150 0.000 0.904 24 N CB 0.270 38.662 38.487 -0.159 0.000 1.065 24 N HN 0.471 nan 8.380 nan 0.000 0.462 25 F N 2.432 122.325 119.950 -0.095 0.000 2.659 25 F HA 0.259 4.785 4.527 -0.000 0.000 0.342 25 F C -0.278 175.528 175.800 0.010 0.000 1.168 25 F CA -0.580 57.399 58.000 -0.035 0.000 1.003 25 F CB 0.886 39.867 39.000 -0.033 0.000 1.267 25 F HN 0.241 nan 8.300 nan 0.000 0.463 26 S N 2.674 118.159 115.700 -0.359 0.000 2.572 26 S HA 0.139 4.609 4.470 -0.001 0.000 0.279 26 S C 0.165 174.630 174.600 -0.225 0.000 1.341 26 S CA -0.450 57.628 58.200 -0.203 0.000 1.043 26 S CB 1.241 64.317 63.200 -0.208 0.000 0.887 26 S HN 0.695 nan 8.310 nan 0.000 0.516 27 S N 0.634 116.338 115.700 0.007 0.000 2.560 27 S HA 0.034 4.504 4.470 -0.001 0.000 0.284 27 S C 0.939 175.543 174.600 0.007 0.000 1.327 27 S CA -0.223 58.029 58.200 0.086 0.000 1.055 27 S CB 0.634 63.909 63.200 0.125 0.000 0.868 27 S HN 0.800 nan 8.310 nan 0.000 0.506 28 Q N 2.762 122.616 119.800 0.090 0.000 2.391 28 Q HA 0.138 4.478 4.340 -0.001 0.000 0.211 28 Q C 1.314 177.338 176.000 0.041 0.000 0.908 28 Q CA 0.405 56.248 55.803 0.065 0.000 0.920 28 Q CB 0.249 29.098 28.738 0.185 0.000 1.056 28 Q HN 0.717 nan 8.270 nan 0.000 0.523 29 V N -0.348 119.593 119.914 0.045 0.000 2.949 29 V HA 0.083 4.203 4.120 -0.001 0.000 0.245 29 V C 0.373 176.442 176.094 -0.041 0.000 1.086 29 V CA 0.448 62.754 62.300 0.010 0.000 1.097 29 V CB 1.461 33.298 31.823 0.023 0.000 0.762 29 V HN -0.038 nan 8.190 nan 0.000 0.470 30 V N 1.160 121.035 119.914 -0.065 0.000 2.407 30 V HA 0.333 4.453 4.120 -0.001 0.000 0.291 30 V C 0.107 176.094 176.094 -0.177 0.000 1.018 30 V CA -0.891 61.285 62.300 -0.205 0.000 0.842 30 V CB 1.634 33.189 31.823 -0.445 0.000 0.996 30 V HN 0.342 nan 8.190 nan 0.000 0.426 31 E N 5.014 125.125 120.200 -0.148 0.000 2.820 31 E HA -0.091 4.258 4.350 -0.001 0.000 0.251 31 E C 0.733 177.330 176.600 -0.006 0.000 0.944 31 E CA 0.499 56.856 56.400 -0.070 0.000 0.955 31 E CB 0.046 29.711 29.700 -0.059 0.000 0.904 31 E HN 0.633 nan 8.360 nan 0.000 0.513 32 R N 2.211 122.733 120.500 0.037 0.000 3.758 32 R HA -0.216 4.124 4.340 -0.001 0.000 0.299 32 R C -0.147 176.275 176.300 0.204 0.000 1.182 32 R CA 0.941 57.096 56.100 0.090 0.000 0.809 32 R CB -1.742 28.602 30.300 0.073 0.000 1.249 32 R HN 0.642 nan 8.270 nan 0.000 0.497 33 H N -0.363 118.706 119.070 -0.001 0.000 2.544 33 H HA 0.354 4.910 4.556 -0.001 0.000 0.342 33 H C 0.083 175.428 175.328 0.030 0.000 1.185 33 H CA -0.985 55.070 56.048 0.012 0.000 1.264 33 H CB 1.471 31.245 29.762 0.019 0.000 1.607 33 H HN -0.018 nan 8.280 nan 0.000 0.550 34 N N 1.951 120.732 118.700 0.136 0.000 2.558 34 N HA 0.132 4.872 4.740 -0.001 0.000 0.285 34 N C -1.674 173.924 175.510 0.145 0.000 1.112 34 N CA -0.405 52.735 53.050 0.151 0.000 0.857 34 N CB 1.193 39.781 38.487 0.168 0.000 1.376 34 N HN 0.582 nan 8.380 nan 0.000 0.526 35 K N 2.136 122.639 120.400 0.171 0.000 2.385 35 K HA 0.539 4.858 4.320 -0.001 0.000 0.248 35 K C -2.553 174.132 176.600 0.141 0.000 0.955 35 K CA -1.813 54.556 56.287 0.138 0.000 0.816 35 K CB 2.462 35.038 32.500 0.126 0.000 1.250 35 K HN 0.323 nan 8.250 nan 0.000 0.434 36 P HA 0.015 nan 4.420 nan 0.000 0.274 36 P C -0.099 177.235 177.300 0.057 0.000 1.291 36 P CA 0.079 63.232 63.100 0.087 0.000 0.815 36 P CB 0.827 32.576 31.700 0.082 0.000 0.897 37 E N 2.473 122.694 120.200 0.036 0.000 2.171 37 E HA -0.133 4.217 4.350 -0.001 0.000 0.197 37 E C 1.696 178.292 176.600 -0.007 0.000 0.997 37 E CA 0.935 57.336 56.400 0.002 0.000 0.810 37 E CB -0.693 28.964 29.700 -0.072 0.000 0.738 37 E HN 0.268 nan 8.360 nan 0.000 0.467 38 V N 1.130 121.039 119.914 -0.007 0.000 2.913 38 V HA -0.176 3.944 4.120 -0.001 0.000 0.260 38 V C 1.836 177.932 176.094 0.004 0.000 1.098 38 V CA 1.539 63.834 62.300 -0.008 0.000 1.121 38 V CB -0.007 31.812 31.823 -0.007 0.000 0.714 38 V HN 0.103 nan 8.190 nan 0.000 0.487 39 E N 0.048 120.258 120.200 0.016 0.000 2.057 39 E HA -0.040 4.309 4.350 -0.001 0.000 0.190 39 E C 2.218 178.831 176.600 0.021 0.000 0.969 39 E CA 1.668 58.080 56.400 0.019 0.000 0.812 39 E CB -0.482 29.235 29.700 0.028 0.000 0.777 39 E HN 0.625 nan 8.360 nan 0.000 0.455 40 V N -0.429 119.503 119.914 0.030 0.000 2.591 40 V HA 0.008 4.128 4.120 -0.001 0.000 0.249 40 V C 0.789 176.898 176.094 0.024 0.000 1.053 40 V CA 0.892 63.213 62.300 0.034 0.000 1.068 40 V CB -0.856 30.998 31.823 0.052 0.000 0.689 40 V HN 0.238 nan 8.190 nan 0.000 0.462 41 R N 0.985 121.495 120.500 0.016 0.000 3.610 41 R HA -0.178 4.162 4.340 -0.001 0.000 0.274 41 R C 1.159 177.465 176.300 0.010 0.000 1.123 41 R CA 0.795 56.899 56.100 0.006 0.000 0.747 41 R CB -2.796 27.506 30.300 0.004 0.000 1.149 41 R HN 0.855 nan 8.270 nan 0.000 0.471 42 S N -1.739 113.973 115.700 0.020 0.000 2.650 42 S HA 0.154 4.623 4.470 -0.001 0.000 0.219 42 S C 0.328 174.941 174.600 0.022 0.000 0.960 42 S CA -0.252 57.962 58.200 0.023 0.000 0.925 42 S CB 0.761 63.980 63.200 0.033 0.000 0.775 42 S HN 0.230 nan 8.310 nan 0.000 0.525 43 S N 1.550 117.257 115.700 0.011 0.000 2.571 43 S HA 0.349 4.819 4.470 -0.001 0.000 0.238 43 S C 0.405 174.994 174.600 -0.018 0.000 1.153 43 S CA -0.897 57.307 58.200 0.006 0.000 1.141 43 S CB 1.293 64.505 63.200 0.019 0.000 1.133 43 S HN 0.048 nan 8.310 nan 0.000 0.464 44 K N 2.258 122.651 120.400 -0.012 0.000 2.113 44 K HA -0.159 4.161 4.320 -0.001 0.000 0.208 44 K C 2.065 178.647 176.600 -0.031 0.000 1.047 44 K CA 1.370 57.646 56.287 -0.018 0.000 0.928 44 K CB -0.137 32.358 32.500 -0.009 0.000 0.716 44 K HN 0.774 nan 8.250 nan 0.000 0.446 45 E N 1.343 121.525 120.200 -0.030 0.000 2.338 45 E HA -0.158 4.192 4.350 -0.001 0.000 0.197 45 E C 1.671 178.225 176.600 -0.077 0.000 1.007 45 E CA 0.820 57.196 56.400 -0.039 0.000 0.849 45 E CB -0.401 29.285 29.700 -0.022 0.000 0.774 45 E HN 0.344 nan 8.360 nan 0.000 0.506 46 L N 0.492 121.649 121.223 -0.110 0.000 2.558 46 L HA 0.224 4.564 4.340 -0.001 0.000 0.225 46 L C 0.972 177.754 176.870 -0.147 0.000 1.128 46 L CA -0.011 54.712 54.840 -0.195 0.000 0.868 46 L CB -0.099 41.778 42.059 -0.304 0.000 1.006 46 L HN -0.017 nan 8.230 nan 0.000 0.454 47 L N 0.784 121.952 121.223 -0.090 0.000 2.307 47 L HA 0.382 4.722 4.340 -0.001 0.000 0.282 47 L C -0.078 176.761 176.870 -0.051 0.000 1.051 47 L CA -0.371 54.431 54.840 -0.065 0.000 0.804 47 L CB 1.553 43.587 42.059 -0.043 0.000 1.197 47 L HN -0.007 nan 8.230 nan 0.000 0.431 48 L N 1.512 122.708 121.223 -0.045 0.000 2.431 48 L HA 0.327 4.667 4.340 -0.001 0.000 0.260 48 L C 0.171 177.027 176.870 -0.022 0.000 1.098 48 L CA -0.820 54.000 54.840 -0.034 0.000 0.800 48 L CB 0.880 42.919 42.059 -0.033 0.000 1.210 48 L HN 0.511 nan 8.230 nan 0.000 0.465 49 Q N 1.622 121.413 119.800 -0.015 0.000 2.286 49 Q HA 0.188 4.527 4.340 -0.001 0.000 0.267 49 Q C -2.297 173.701 176.000 -0.005 0.000 1.028 49 Q CA -1.175 54.623 55.803 -0.007 0.000 0.901 49 Q CB 0.595 29.331 28.738 -0.003 0.000 1.183 49 Q HN 0.118 nan 8.270 nan 0.000 0.392 50 P HA 0.051 nan 4.420 nan 0.000 0.268 50 P C -1.284 176.022 177.300 0.010 0.000 1.204 50 P CA -0.207 62.894 63.100 0.000 0.000 0.768 50 P CB 0.662 32.365 31.700 0.004 0.000 0.842 51 V N -0.032 119.888 119.914 0.011 0.000 3.040 51 V HA 0.836 4.956 4.120 -0.001 0.000 0.312 51 V C -0.551 175.565 176.094 0.036 0.000 1.115 51 V CA -0.547 61.767 62.300 0.023 0.000 0.998 51 V CB 2.250 34.083 31.823 0.017 0.000 1.042 51 V HN 0.425 nan 8.190 nan 0.000 0.433 52 T N 3.205 117.792 114.554 0.056 0.000 2.893 52 T HA 0.796 5.146 4.350 -0.001 0.000 0.293 52 T C -0.979 173.779 174.700 0.097 0.000 1.027 52 T CA -0.141 62.012 62.100 0.088 0.000 0.988 52 T CB 1.505 70.440 68.868 0.112 0.000 1.043 52 T HN 0.654 nan 8.240 nan 0.000 0.461 53 I N 2.883 123.532 120.570 0.132 0.000 2.418 53 I HA 0.473 4.642 4.170 -0.001 0.000 0.287 53 I C 0.130 176.417 176.117 0.283 0.000 1.008 53 I CA -0.358 61.042 61.300 0.166 0.000 1.104 53 I CB 1.892 39.961 38.000 0.115 0.000 1.264 53 I HN 0.674 nan 8.210 nan 0.000 0.438 54 S N 5.327 121.162 115.700 0.225 0.000 2.513 54 S HA 0.608 5.078 4.470 -0.001 0.000 0.299 54 S C 0.487 175.102 174.600 0.025 0.000 1.087 54 S CA -0.851 57.438 58.200 0.149 0.000 1.012 54 S CB 2.473 65.713 63.200 0.066 0.000 1.044 54 S HN 0.702 nan 8.310 nan 0.000 0.485 55 R N 1.321 121.632 120.500 -0.315 0.000 2.156 55 R HA 0.152 4.491 4.340 -0.001 0.000 0.207 55 R C -0.126 176.037 176.300 -0.229 0.000 1.040 55 R CA 1.278 57.093 56.100 -0.475 0.000 1.013 55 R CB -0.097 29.537 30.300 -1.112 0.000 0.931 55 R HN 0.911 nan 8.270 nan 0.000 0.465 56 N N -3.300 115.290 118.700 -0.182 0.000 3.441 56 N HA 0.051 4.790 4.740 -0.001 0.000 0.313 56 N C 0.116 175.582 175.510 -0.074 0.000 1.526 56 N CA 0.078 53.065 53.050 -0.106 0.000 0.871 56 N CB 0.050 38.471 38.487 -0.109 0.000 1.779 56 N HN -0.165 nan 8.380 nan 0.000 0.529 57 E N -0.525 119.641 120.200 -0.056 0.000 2.265 57 E HA -0.080 4.270 4.350 -0.001 0.000 0.196 57 E C 1.288 177.858 176.600 -0.050 0.000 0.996 57 E CA 1.630 58.005 56.400 -0.043 0.000 0.832 57 E CB -0.527 29.151 29.700 -0.035 0.000 0.756 57 E HN 0.477 nan 8.360 nan 0.000 0.491 58 K N -0.292 120.071 120.400 -0.062 0.000 2.225 58 K HA 0.215 4.535 4.320 -0.001 0.000 0.204 58 K C 0.490 177.055 176.600 -0.059 0.000 1.047 58 K CA 0.428 56.679 56.287 -0.060 0.000 0.970 58 K CB 0.609 33.077 32.500 -0.053 0.000 0.939 58 K HN 0.394 nan 8.250 nan 0.000 0.472 59 E N 1.648 121.796 120.200 -0.088 0.000 2.259 59 E HA 0.165 4.515 4.350 -0.001 0.000 0.281 59 E C -0.693 175.881 176.600 -0.043 0.000 1.037 59 E CA -0.071 56.277 56.400 -0.086 0.000 0.854 59 E CB 0.828 30.399 29.700 -0.215 0.000 1.051 59 E HN 0.114 nan 8.360 nan 0.000 0.409 60 K N -0.685 119.808 120.400 0.155 0.000 2.615 60 K HA 0.611 4.931 4.320 -0.001 0.000 0.291 60 K C -1.598 175.234 176.600 0.386 0.000 1.017 60 K CA -0.934 55.530 56.287 0.294 0.000 0.882 60 K CB 1.354 33.976 32.500 0.203 0.000 1.522 60 K HN 0.193 nan 8.250 nan 0.000 0.412 61 V N 1.423 121.539 119.914 0.337 0.000 2.577 61 V HA 0.391 4.511 4.120 -0.001 0.000 0.303 61 V C -1.414 174.762 176.094 0.137 0.000 1.042 61 V CA -0.856 61.577 62.300 0.220 0.000 0.872 61 V CB 1.527 33.415 31.823 0.107 0.000 0.998 61 V HN 0.692 nan 8.190 nan 0.000 0.423 62 L N 6.582 127.803 121.223 -0.004 0.000 2.272 62 L HA 0.675 5.015 4.340 -0.001 0.000 0.289 62 L C -0.678 176.130 176.870 -0.105 0.000 1.032 62 L CA 0.217 54.999 54.840 -0.097 0.000 0.810 62 L CB 1.015 42.851 42.059 -0.373 0.000 1.205 62 L HN 0.571 nan 8.230 nan 0.000 0.422 63 I N 4.991 125.533 120.570 -0.046 0.000 2.382 63 I HA 0.340 4.510 4.170 -0.001 0.000 0.286 63 I C -0.537 175.560 176.117 -0.033 0.000 1.002 63 I CA -0.389 60.888 61.300 -0.038 0.000 1.135 63 I CB 1.416 39.404 38.000 -0.020 0.000 1.288 63 I HN 0.601 nan 8.210 nan 0.000 0.448 64 E N 5.058 125.235 120.200 -0.038 0.000 2.114 64 E HA 0.493 4.843 4.350 -0.001 0.000 0.266 64 E C -0.029 176.557 176.600 -0.023 0.000 0.896 64 E CA -0.484 55.898 56.400 -0.030 0.000 0.750 64 E CB 2.046 31.724 29.700 -0.037 0.000 1.121 64 E HN 0.724 nan 8.360 nan 0.000 0.413 65 G N 1.399 110.185 108.800 -0.023 0.000 2.461 65 G HA2 0.622 4.582 3.960 -0.001 0.000 0.329 65 G HA3 0.622 4.582 3.960 -0.001 0.000 0.329 65 G C -0.490 174.386 174.900 -0.039 0.000 1.170 65 G CA -0.365 44.719 45.100 -0.026 0.000 0.935 65 G HN 0.480 nan 8.290 nan 0.000 0.492 66 S N -0.630 115.040 115.700 -0.051 0.000 2.636 66 S HA 0.310 4.779 4.470 -0.001 0.000 0.268 66 S C 0.912 175.447 174.600 -0.109 0.000 1.159 66 S CA -0.408 57.742 58.200 -0.084 0.000 0.815 66 S CB 0.925 64.077 63.200 -0.079 0.000 1.130 66 S HN 0.701 nan 8.310 nan 0.000 0.471 67 I N 1.133 121.593 120.570 -0.183 0.000 2.335 67 I HA -0.185 3.984 4.170 -0.001 0.000 0.251 67 I C 1.173 177.209 176.117 -0.136 0.000 1.129 67 I CA 2.155 63.331 61.300 -0.207 0.000 1.402 67 I CB -0.199 37.543 38.000 -0.430 0.000 1.069 67 I HN 0.835 nan 8.210 nan 0.000 0.424 68 N N -0.618 118.013 118.700 -0.115 0.000 2.194 68 N HA 0.093 4.833 4.740 -0.001 0.000 0.231 68 N C -0.707 174.775 175.510 -0.047 0.000 1.247 68 N CA 0.282 53.291 53.050 -0.069 0.000 0.884 68 N CB 0.397 38.873 38.487 -0.019 0.000 1.146 68 N HN 0.256 nan 8.380 nan 0.000 0.516 69 S N -1.596 114.087 115.700 -0.029 0.000 2.565 69 S HA 0.626 5.096 4.470 -0.001 0.000 0.274 69 S C -1.460 173.146 174.600 0.010 0.000 1.144 69 S CA -0.767 57.440 58.200 0.011 0.000 0.849 69 S CB 1.524 64.745 63.200 0.036 0.000 1.103 69 S HN -0.057 nan 8.310 nan 0.000 0.455 70 V N 1.468 121.402 119.914 0.035 0.000 2.709 70 V HA 0.673 4.793 4.120 -0.001 0.000 0.308 70 V C -0.204 175.912 176.094 0.035 0.000 1.062 70 V CA -0.705 61.608 62.300 0.022 0.000 0.901 70 V CB 1.947 33.779 31.823 0.016 0.000 1.003 70 V HN 0.990 nan 8.190 nan 0.000 0.425 71 R N 2.731 123.238 120.500 0.012 0.000 2.338 71 R HA 0.790 5.130 4.340 -0.001 0.000 0.317 71 R C -1.647 174.648 176.300 -0.008 0.000 0.968 71 R CA -0.346 55.759 56.100 0.008 0.000 0.849 71 R CB 1.759 32.048 30.300 -0.020 0.000 1.128 71 R HN 0.564 nan 8.270 nan 0.000 0.448 72 V N 3.308 123.243 119.914 0.034 0.000 2.444 72 V HA 0.394 4.513 4.120 -0.001 0.000 0.294 72 V C -0.696 175.420 176.094 0.037 0.000 1.022 72 V CA -0.694 61.629 62.300 0.039 0.000 0.850 72 V CB 1.822 33.700 31.823 0.091 0.000 0.992 72 V HN 0.801 nan 8.190 nan 0.000 0.426 73 S N 5.774 121.399 115.700 -0.126 0.000 2.473 73 S HA 0.758 5.228 4.470 -0.001 0.000 0.307 73 S C -0.482 174.108 174.600 -0.016 0.000 1.094 73 S CA -0.459 57.611 58.200 -0.217 0.000 1.070 73 S CB 1.469 64.205 63.200 -0.773 0.000 1.019 73 S HN 0.551 nan 8.310 nan 0.000 0.480 74 I N 2.009 122.709 120.570 0.216 0.000 2.474 74 I HA 0.579 4.748 4.170 -0.001 0.000 0.294 74 I C -0.011 176.329 176.117 0.370 0.000 1.005 74 I CA -0.953 60.543 61.300 0.326 0.000 1.113 74 I CB 1.725 39.906 38.000 0.302 0.000 1.289 74 I HN 0.667 nan 8.210 nan 0.000 0.436 75 A N 6.608 129.627 122.820 0.332 0.000 2.341 75 A HA 0.602 4.921 4.320 -0.001 0.000 0.326 75 A C -0.227 177.429 177.584 0.121 0.000 1.402 75 A CA -0.457 51.672 52.037 0.153 0.000 0.957 75 A CB 0.168 19.189 19.000 0.036 0.000 1.151 75 A HN 0.477 nan 8.150 nan 0.000 0.533 76 V N 3.124 123.094 119.914 0.094 0.000 2.686 76 V HA 0.097 4.217 4.120 -0.001 0.000 0.295 76 V C 0.955 177.072 176.094 0.037 0.000 1.055 76 V CA -0.432 61.909 62.300 0.068 0.000 1.050 76 V CB 1.132 32.985 31.823 0.049 0.000 0.984 76 V HN 0.888 nan 8.190 nan 0.000 0.482 77 K N 3.977 124.393 120.400 0.027 0.000 2.416 77 K HA 0.168 4.487 4.320 -0.001 0.000 0.283 77 K C -0.482 176.123 176.600 0.009 0.000 1.037 77 K CA 0.119 56.409 56.287 0.005 0.000 0.995 77 K CB 0.235 32.732 32.500 -0.004 0.000 0.938 77 K HN 0.745 nan 8.250 nan 0.000 0.475 78 Q N 3.370 123.172 119.800 0.004 0.000 2.533 78 Q HA 0.233 4.572 4.340 -0.001 0.000 0.251 78 Q C 0.033 176.032 176.000 -0.002 0.000 0.966 78 Q CA -0.443 55.365 55.803 0.009 0.000 0.714 78 Q CB 1.892 30.640 28.738 0.017 0.000 1.284 78 Q HN 0.811 nan 8.270 nan 0.000 0.478 79 A N 2.457 125.275 122.820 -0.004 0.000 1.873 79 A HA -0.101 4.219 4.320 -0.001 0.000 0.215 79 A C 0.593 178.172 177.584 -0.008 0.000 1.186 79 A CA 1.999 54.030 52.037 -0.009 0.000 0.616 79 A CB -0.046 18.947 19.000 -0.010 0.000 0.823 79 A HN 0.753 nan 8.150 nan 0.000 0.442 80 D N -3.374 117.023 120.400 -0.005 0.000 2.758 80 D HA 0.368 5.008 4.640 -0.001 0.000 0.279 80 D C 0.454 176.752 176.300 -0.003 0.000 1.111 80 D CA -0.463 53.534 54.000 -0.006 0.000 1.109 80 D CB 0.076 40.872 40.800 -0.007 0.000 1.428 80 D HN 0.075 nan 8.370 nan 0.000 0.586 81 E N -0.916 119.281 120.200 -0.005 0.000 2.077 81 E HA -0.101 4.248 4.350 -0.001 0.000 0.193 81 E C 1.722 178.322 176.600 -0.000 0.000 0.989 81 E CA 0.636 57.033 56.400 -0.005 0.000 0.800 81 E CB -0.107 29.587 29.700 -0.009 0.000 0.746 81 E HN 0.369 nan 8.360 nan 0.000 0.452 82 I N 1.722 122.291 120.570 -0.002 0.000 2.394 82 I HA -0.210 3.960 4.170 -0.001 0.000 0.251 82 I C 1.812 177.934 176.117 0.008 0.000 1.136 82 I CA 1.474 62.773 61.300 -0.000 0.000 1.425 82 I CB -0.027 37.969 38.000 -0.007 0.000 1.079 82 I HN 0.031 nan 8.210 nan 0.000 0.425 83 E N 0.028 120.234 120.200 0.009 0.000 2.107 83 E HA -0.248 4.102 4.350 -0.001 0.000 0.191 83 E C 2.110 178.732 176.600 0.037 0.000 0.982 83 E CA 0.939 57.350 56.400 0.018 0.000 0.809 83 E CB -0.135 29.572 29.700 0.011 0.000 0.756 83 E HN 0.443 nan 8.360 nan 0.000 0.459 84 K N 1.273 121.692 120.400 0.032 0.000 2.026 84 K HA -0.197 4.123 4.320 -0.001 0.000 0.208 84 K C 2.294 178.940 176.600 0.075 0.000 1.048 84 K CA 1.732 58.046 56.287 0.046 0.000 0.929 84 K CB -0.189 32.324 32.500 0.022 0.000 0.713 84 K HN 0.124 nan 8.250 nan 0.000 0.439 85 I N -0.841 119.760 120.570 0.052 0.000 2.439 85 I HA -0.132 4.038 4.170 -0.001 0.000 0.251 85 I C 1.890 178.071 176.117 0.107 0.000 1.139 85 I CA 1.182 62.523 61.300 0.068 0.000 1.438 85 I CB -0.368 37.646 38.000 0.024 0.000 1.085 85 I HN 0.072 nan 8.210 nan 0.000 0.427 86 L N 0.137 121.406 121.223 0.076 0.000 2.017 86 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 86 L C 2.871 179.828 176.870 0.145 0.000 1.073 86 L CA 1.673 56.559 54.840 0.076 0.000 0.745 86 L CB -0.654 41.421 42.059 0.027 0.000 0.894 86 L HN 0.606 nan 8.230 nan 0.000 0.432 87 C N -0.738 118.649 119.300 0.144 0.000 2.413 87 C HA -0.253 4.206 4.460 -0.001 0.000 0.276 87 C C 2.927 178.018 174.990 0.169 0.000 1.236 87 C CA 1.090 60.208 59.018 0.168 0.000 1.735 87 C CB -1.032 26.775 27.740 0.113 0.000 2.031 87 C HN 0.576 nan 8.230 nan 0.000 0.474 88 H N 0.636 119.757 119.070 0.085 0.000 2.353 88 H HA -0.099 4.457 4.556 -0.001 0.000 0.300 88 H C 2.205 177.597 175.328 0.108 0.000 1.090 88 H CA 2.034 58.127 56.048 0.075 0.000 1.327 88 H CB -0.213 29.580 29.762 0.051 0.000 1.383 88 H HN 0.563 nan 8.280 nan 0.000 0.508 89 K N -0.581 119.968 120.400 0.249 0.000 2.097 89 K HA -0.116 4.203 4.320 -0.001 0.000 0.205 89 K C 2.122 178.886 176.600 0.275 0.000 1.050 89 K CA 0.927 57.350 56.287 0.227 0.000 0.938 89 K CB -0.151 32.456 32.500 0.177 0.000 0.718 89 K HN 0.119 nan 8.250 nan 0.000 0.442 90 F N 1.844 121.831 119.950 0.061 0.000 2.113 90 F HA -0.122 4.405 4.527 -0.001 0.000 0.297 90 F C 1.947 177.827 175.800 0.133 0.000 1.103 90 F CA 1.250 59.295 58.000 0.074 0.000 1.248 90 F CB -0.229 38.779 39.000 0.014 0.000 0.999 90 F HN -0.083 nan 8.300 nan 0.000 0.475 91 M N -0.001 119.596 119.600 -0.005 0.000 2.159 91 M HA -0.150 4.329 4.480 -0.001 0.000 0.263 91 M C 2.327 178.577 176.300 -0.084 0.000 1.063 91 M CA 1.365 56.581 55.300 -0.140 0.000 1.110 91 M CB -1.534 30.975 32.600 -0.151 0.000 1.374 91 M HN 0.174 nan 8.290 nan 0.000 0.411 92 R N -0.330 120.133 120.500 -0.061 0.000 2.081 92 R HA -0.182 4.158 4.340 -0.001 0.000 0.235 92 R C 2.245 178.587 176.300 0.070 0.000 1.131 92 R CA 1.411 57.487 56.100 -0.041 0.000 0.960 92 R CB -0.469 29.818 30.300 -0.022 0.000 0.856 92 R HN 0.239 nan 8.270 nan 0.000 0.436 93 F N 1.030 121.011 119.950 0.051 0.000 2.095 93 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 93 F C 2.086 177.944 175.800 0.097 0.000 1.104 93 F CA 1.904 59.970 58.000 0.111 0.000 1.232 93 F CB -0.075 39.061 39.000 0.228 0.000 0.987 93 F HN 0.012 nan 8.300 nan 0.000 0.475 94 M N -0.786 118.941 119.600 0.211 0.000 2.200 94 M HA -0.201 4.279 4.480 -0.001 0.000 0.265 94 M C 2.258 178.522 176.300 -0.061 0.000 1.066 94 M CA 1.527 56.901 55.300 0.122 0.000 1.127 94 M CB -0.404 32.289 32.600 0.155 0.000 1.379 94 M HN 0.209 nan 8.290 nan 0.000 0.420 95 M N -0.378 119.149 119.600 -0.122 0.000 2.159 95 M HA -0.222 4.257 4.480 -0.001 0.000 0.263 95 M C 2.357 178.582 176.300 -0.124 0.000 1.063 95 M CA 1.488 56.690 55.300 -0.163 0.000 1.110 95 M CB -0.451 32.054 32.600 -0.158 0.000 1.374 95 M HN 0.364 nan 8.290 nan 0.000 0.411 96 M N 0.120 119.647 119.600 -0.122 0.000 2.279 96 M HA -0.170 4.310 4.480 -0.001 0.000 0.264 96 M C 1.025 177.249 176.300 -0.126 0.000 1.062 96 M CA 1.711 56.937 55.300 -0.123 0.000 1.099 96 M CB 0.024 32.533 32.600 -0.151 0.000 1.394 96 M HN 0.101 nan 8.290 nan 0.000 0.426 97 R N -0.423 119.995 120.500 -0.137 0.000 2.515 97 R HA 0.282 4.622 4.340 -0.001 0.000 0.294 97 R C 1.621 177.921 176.300 -0.000 0.000 1.021 97 R CA 0.213 56.266 56.100 -0.080 0.000 1.081 97 R CB -0.010 30.226 30.300 -0.108 0.000 1.263 97 R HN 0.331 nan 8.270 nan 0.000 0.557 98 A N 1.577 124.372 122.820 -0.041 0.000 1.948 98 A HA -0.240 4.080 4.320 -0.001 0.000 0.220 98 A C 1.780 179.377 177.584 0.022 0.000 1.177 98 A CA 1.439 53.446 52.037 -0.051 0.000 0.636 98 A CB -0.150 18.789 19.000 -0.102 0.000 0.815 98 A HN 0.386 nan 8.150 nan 0.000 0.449 99 E N -0.398 119.822 120.200 0.033 0.000 2.204 99 E HA -0.156 4.193 4.350 -0.001 0.000 0.195 99 E C 1.340 178.019 176.600 0.132 0.000 0.990 99 E CA 1.007 57.452 56.400 0.076 0.000 0.821 99 E CB -0.121 29.605 29.700 0.044 0.000 0.750 99 E HN 0.600 nan 8.360 nan 0.000 0.477 100 N N -0.212 118.548 118.700 0.099 0.000 2.409 100 N HA -0.034 4.706 4.740 -0.001 0.000 0.174 100 N C 0.102 175.620 175.510 0.013 0.000 1.037 100 N CA 0.439 53.548 53.050 0.100 0.000 0.898 100 N CB 0.214 38.726 38.487 0.042 0.000 1.010 100 N HN 0.085 nan 8.380 nan 0.000 0.445 101 F N 2.428 122.246 119.950 -0.219 0.000 2.611 101 F HA 0.120 4.646 4.527 -0.001 0.000 0.321 101 F C 0.418 175.942 175.800 -0.460 0.000 1.208 101 F CA -1.054 56.684 58.000 -0.438 0.000 1.249 101 F CB -0.271 38.583 39.000 -0.243 0.000 1.514 101 F HN -0.145 nan 8.300 nan 0.000 0.561 102 F N 0.866 120.887 119.950 0.119 0.000 2.440 102 F HA -0.167 4.359 4.527 -0.000 0.000 0.297 102 F C 1.330 177.071 175.800 -0.098 0.000 1.077 102 F CA 0.651 58.665 58.000 0.023 0.000 1.462 102 F CB -1.416 37.614 39.000 0.049 0.000 1.101 102 F HN 0.274 nan 8.300 nan 0.000 0.584 103 I N -2.388 118.084 120.570 -0.164 0.000 3.976 103 I HA 0.319 4.489 4.170 -0.001 0.000 0.337 103 I C 0.097 176.153 176.117 -0.103 0.000 1.359 103 I CA -0.198 61.006 61.300 -0.161 0.000 1.098 103 I CB 0.069 37.955 38.000 -0.190 0.000 1.027 103 I HN -0.009 nan 8.210 nan 0.000 0.394 104 L N 2.454 123.489 121.223 -0.314 0.000 2.312 104 L HA 0.493 4.833 4.340 -0.001 0.000 0.281 104 L C 0.317 176.991 176.870 -0.325 0.000 1.070 104 L CA -0.448 54.054 54.840 -0.564 0.000 0.805 104 L CB 1.313 42.838 42.059 -0.890 0.000 1.174 104 L HN 0.251 nan 8.230 nan 0.000 0.434 105 R N 2.199 122.503 120.500 -0.326 0.000 2.490 105 R HA 0.210 4.550 4.340 -0.001 0.000 0.278 105 R C 0.795 176.976 176.300 -0.198 0.000 1.069 105 R CA -0.442 55.544 56.100 -0.189 0.000 1.080 105 R CB 0.952 31.160 30.300 -0.152 0.000 1.030 105 R HN 0.561 nan 8.270 nan 0.000 0.491 106 R N 1.151 121.575 120.500 -0.126 0.000 2.235 106 R HA -0.034 4.306 4.340 -0.001 0.000 0.213 106 R C 0.030 176.268 176.300 -0.104 0.000 1.059 106 R CA 1.150 57.184 56.100 -0.110 0.000 0.997 106 R CB 0.158 30.417 30.300 -0.068 0.000 0.884 106 R HN 0.371 nan 8.270 nan 0.000 0.462 107 K N -0.055 120.285 120.400 -0.099 0.000 2.523 107 K HA 0.339 4.658 4.320 -0.001 0.000 0.257 107 K C -2.816 173.738 176.600 -0.077 0.000 0.932 107 K CA -2.079 54.163 56.287 -0.076 0.000 0.812 107 K CB 2.518 34.994 32.500 -0.039 0.000 1.326 107 K HN -0.246 nan 8.250 nan 0.000 0.433 108 P HA 0.139 nan 4.420 nan 0.000 0.276 108 P C -0.511 176.801 177.300 0.020 0.000 1.252 108 P CA -0.683 62.401 63.100 -0.027 0.000 0.802 108 P CB 0.553 32.263 31.700 0.016 0.000 1.035 109 V N 0.947 120.884 119.914 0.039 0.000 2.715 109 V HA -0.001 4.119 4.120 -0.001 0.000 0.299 109 V C 0.962 177.171 176.094 0.191 0.000 1.054 109 V CA -0.182 62.160 62.300 0.069 0.000 1.077 109 V CB 0.017 31.830 31.823 -0.017 0.000 0.972 109 V HN 0.625 nan 8.190 nan 0.000 0.484 110 E N 3.348 123.632 120.200 0.140 0.000 2.652 110 E HA 0.175 4.524 4.350 -0.001 0.000 0.255 110 E C 1.091 177.797 176.600 0.178 0.000 0.952 110 E CA 0.948 57.425 56.400 0.128 0.000 0.947 110 E CB -0.099 29.649 29.700 0.081 0.000 0.912 110 E HN 1.029 nan 8.360 nan 0.000 0.489 111 G N 3.123 111.965 108.800 0.070 0.000 2.179 111 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.220 111 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.220 111 G C -0.714 173.923 174.900 -0.437 0.000 0.990 111 G CA 0.138 45.151 45.100 -0.145 0.000 0.646 111 G HN 0.500 nan 8.290 nan 0.000 0.517 112 Y N -0.248 120.065 120.300 0.022 0.000 2.633 112 Y HA 0.587 5.136 4.550 -0.001 0.000 0.339 112 Y C 0.825 176.732 175.900 0.012 0.000 1.045 112 Y CA -0.858 57.256 58.100 0.024 0.000 1.098 112 Y CB 1.123 39.599 38.460 0.026 0.000 1.296 112 Y HN -0.055 nan 8.280 nan 0.000 0.494 113 D N 0.312 120.805 120.400 0.155 0.000 2.301 113 D HA 0.119 4.758 4.640 -0.001 0.000 0.206 113 D C -0.387 175.923 176.300 0.017 0.000 0.979 113 D CA 1.296 55.337 54.000 0.068 0.000 0.874 113 D CB 1.106 41.941 40.800 0.058 0.000 0.968 113 D HN 0.262 nan 8.370 nan 0.000 0.510 114 I N -0.200 120.394 120.570 0.040 0.000 2.775 114 I HA 0.201 4.370 4.170 -0.001 0.000 0.295 114 I C -1.660 174.382 176.117 -0.126 0.000 1.287 114 I CA -0.377 60.869 61.300 -0.089 0.000 1.029 114 I CB 2.399 40.356 38.000 -0.073 0.000 1.282 114 I HN -0.376 nan 8.210 nan 0.000 0.426 115 S N 5.365 120.888 115.700 -0.297 0.000 2.536 115 S HA 0.749 5.219 4.470 -0.001 0.000 0.287 115 S C -1.252 173.054 174.600 -0.490 0.000 1.101 115 S CA -0.329 57.712 58.200 -0.264 0.000 0.950 115 S CB 1.171 64.279 63.200 -0.153 0.000 1.056 115 S HN 0.339 nan 8.310 nan 0.000 0.481 116 F N 1.773 121.623 119.950 -0.166 0.000 2.507 116 F HA 0.705 5.232 4.527 -0.001 0.000 0.327 116 F C -0.304 175.433 175.800 -0.105 0.000 1.068 116 F CA -0.964 56.926 58.000 -0.183 0.000 0.965 116 F CB 1.330 40.225 39.000 -0.175 0.000 1.192 116 F HN 0.309 nan 8.300 nan 0.000 0.476 117 L N 4.504 125.792 121.223 0.108 0.000 2.427 117 L HA 0.577 4.916 4.340 -0.001 0.000 0.264 117 L C -1.367 175.622 176.870 0.198 0.000 0.989 117 L CA -0.288 54.620 54.840 0.114 0.000 0.865 117 L CB 0.645 42.754 42.059 0.082 0.000 1.209 117 L HN 0.462 nan 8.230 nan 0.000 0.430 118 I N 4.500 125.189 120.570 0.199 0.000 2.321 118 I HA 0.437 4.607 4.170 -0.001 0.000 0.291 118 I C 0.578 176.875 176.117 0.301 0.000 0.998 118 I CA -0.351 61.133 61.300 0.307 0.000 1.227 118 I CB 1.715 39.803 38.000 0.146 0.000 1.368 118 I HN 0.706 nan 8.210 nan 0.000 0.466 119 T N 1.298 116.095 114.554 0.404 0.000 2.922 119 T HA 0.209 4.558 4.350 -0.001 0.000 0.281 119 T C 1.201 175.874 174.700 -0.044 0.000 1.005 119 T CA -0.833 61.311 62.100 0.074 0.000 0.982 119 T CB 1.298 70.178 68.868 0.020 0.000 1.158 119 T HN 0.659 nan 8.240 nan 0.000 0.566 120 N N 0.435 119.014 118.700 -0.202 0.000 2.223 120 N HA -0.142 4.597 4.740 -0.001 0.000 0.185 120 N C 1.512 176.800 175.510 -0.369 0.000 1.016 120 N CA 1.323 54.188 53.050 -0.308 0.000 0.863 120 N CB -0.716 37.509 38.487 -0.437 0.000 0.983 120 N HN 0.642 nan 8.380 nan 0.000 0.429 121 F N 1.220 121.071 119.950 -0.165 0.000 2.216 121 F HA -0.061 4.466 4.527 -0.000 0.000 0.300 121 F C 2.321 178.021 175.800 -0.166 0.000 1.085 121 F CA 1.299 59.182 58.000 -0.195 0.000 1.326 121 F CB -0.602 38.239 39.000 -0.266 0.000 1.027 121 F HN 0.174 nan 8.300 nan 0.000 0.497 122 H N -1.025 118.112 119.070 0.112 0.000 2.363 122 H HA -0.099 4.457 4.556 -0.001 0.000 0.301 122 H C 2.360 177.693 175.328 0.009 0.000 1.074 122 H CA 1.604 57.688 56.048 0.059 0.000 1.354 122 H CB -0.352 29.475 29.762 0.108 0.000 1.397 122 H HN 0.223 nan 8.280 nan 0.000 0.516 123 T N -1.202 113.415 114.554 0.104 0.000 3.072 123 T HA -0.057 4.293 4.350 -0.001 0.000 0.266 123 T C 1.618 176.316 174.700 -0.003 0.000 1.127 123 T CA 0.969 63.096 62.100 0.045 0.000 1.107 123 T CB 0.097 68.981 68.868 0.027 0.000 0.910 123 T HN 0.400 nan 8.240 nan 0.000 0.513 124 E N 0.927 121.110 120.200 -0.029 0.000 2.140 124 E HA 0.031 4.381 4.350 -0.001 0.000 0.191 124 E C 2.365 178.928 176.600 -0.062 0.000 0.973 124 E CA 0.553 56.923 56.400 -0.048 0.000 0.829 124 E CB 0.065 29.729 29.700 -0.060 0.000 0.781 124 E HN 0.588 nan 8.360 nan 0.000 0.466 125 Q N -0.602 119.170 119.800 -0.048 0.000 2.408 125 Q HA 0.162 4.502 4.340 -0.001 0.000 0.205 125 Q C 0.227 176.138 176.000 -0.149 0.000 0.919 125 Q CA 0.404 56.153 55.803 -0.090 0.000 0.932 125 Q CB 0.631 29.327 28.738 -0.071 0.000 1.058 125 Q HN 0.183 nan 8.270 nan 0.000 0.517 126 M N -0.482 119.043 119.600 -0.124 0.000 2.572 126 M HA 0.321 4.800 4.480 -0.001 0.000 0.299 126 M C -1.294 174.905 176.300 -0.169 0.000 1.205 126 M CA -0.891 54.310 55.300 -0.165 0.000 0.876 126 M CB 1.964 34.548 32.600 -0.026 0.000 1.728 126 M HN -0.077 nan 8.290 nan 0.000 0.458 127 Y N 1.988 122.284 120.300 -0.007 0.000 2.537 127 Y HA 0.001 4.550 4.550 -0.000 0.000 0.339 127 Y C 1.550 177.432 175.900 -0.030 0.000 1.066 127 Y CA -0.041 58.064 58.100 0.008 0.000 1.357 127 Y CB 0.421 38.842 38.460 -0.065 0.000 1.175 127 Y HN 0.624 nan 8.280 nan 0.000 0.525 128 K N 2.871 123.398 120.400 0.212 0.000 2.211 128 K HA -0.247 4.073 4.320 -0.001 0.000 0.204 128 K C 1.297 177.980 176.600 0.138 0.000 1.047 128 K CA 2.038 58.410 56.287 0.140 0.000 0.935 128 K CB -0.326 32.250 32.500 0.126 0.000 0.728 128 K HN 0.860 nan 8.250 nan 0.000 0.452 129 H N 0.308 119.441 119.070 0.105 0.000 2.529 129 H HA 0.154 4.710 4.556 -0.001 0.000 0.277 129 H C 1.087 176.461 175.328 0.077 0.000 0.999 129 H CA 0.442 56.530 56.048 0.066 0.000 1.256 129 H CB 0.047 29.832 29.762 0.038 0.000 1.402 129 H HN 0.123 nan 8.280 nan 0.000 0.566 130 K N 0.745 120.902 120.400 -0.406 0.000 2.305 130 K HA 0.120 4.440 4.320 -0.001 0.000 0.199 130 K C 2.398 178.985 176.600 -0.022 0.000 1.047 130 K CA 0.082 56.226 56.287 -0.238 0.000 0.976 130 K CB 0.261 32.635 32.500 -0.211 0.000 0.765 130 K HN 0.322 nan 8.250 nan 0.000 0.474 131 L N 0.465 121.690 121.223 0.003 0.000 2.044 131 L HA -0.136 4.204 4.340 -0.001 0.000 0.205 131 L C 2.343 179.248 176.870 0.058 0.000 1.075 131 L CA 0.690 55.557 54.840 0.044 0.000 0.747 131 L CB -0.542 41.528 42.059 0.019 0.000 0.903 131 L HN -0.156 nan 8.230 nan 0.000 0.435 132 V N -0.066 119.867 119.914 0.032 0.000 2.282 132 V HA -0.339 3.781 4.120 -0.001 0.000 0.249 132 V C 2.132 178.240 176.094 0.024 0.000 1.057 132 V CA 2.061 64.371 62.300 0.016 0.000 1.032 132 V CB -0.564 31.280 31.823 0.035 0.000 0.645 132 V HN 0.433 nan 8.190 nan 0.000 0.447 133 D N -0.689 119.737 120.400 0.043 0.000 2.123 133 D HA -0.186 4.453 4.640 -0.001 0.000 0.196 133 D C 1.849 178.195 176.300 0.076 0.000 0.992 133 D CA 1.333 55.362 54.000 0.048 0.000 0.833 133 D CB -0.331 40.488 40.800 0.032 0.000 0.954 133 D HN 0.468 nan 8.370 nan 0.000 0.455 134 F N 1.090 121.032 119.950 -0.014 0.000 2.102 134 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 134 F C 2.163 177.997 175.800 0.057 0.000 1.105 134 F CA 1.033 59.054 58.000 0.035 0.000 1.239 134 F CB -0.334 38.649 39.000 -0.028 0.000 0.991 134 F HN -0.197 nan 8.300 nan 0.000 0.474 135 V N 0.899 120.751 119.914 -0.104 0.000 2.287 135 V HA -0.332 3.787 4.120 -0.001 0.000 0.248 135 V C 2.495 178.509 176.094 -0.133 0.000 1.053 135 V CA 1.747 63.883 62.300 -0.274 0.000 1.027 135 V CB -0.729 30.919 31.823 -0.292 0.000 0.646 135 V HN 0.327 nan 8.190 nan 0.000 0.447 136 I N 0.212 120.737 120.570 -0.075 0.000 2.179 136 I HA -0.261 3.908 4.170 -0.001 0.000 0.242 136 I C 2.466 178.568 176.117 -0.025 0.000 1.088 136 I CA 2.396 63.670 61.300 -0.044 0.000 1.357 136 I CB -1.563 36.422 38.000 -0.025 0.000 1.051 136 I HN 0.501 nan 8.210 nan 0.000 0.409 137 H N 0.801 119.798 119.070 -0.123 0.000 2.352 137 H HA -0.276 4.280 4.556 -0.001 0.000 0.299 137 H C 2.167 177.410 175.328 -0.142 0.000 1.097 137 H CA 2.079 58.053 56.048 -0.124 0.000 1.311 137 H CB -0.500 29.182 29.762 -0.133 0.000 1.377 137 H HN 0.193 nan 8.280 nan 0.000 0.504 138 F N 0.592 120.259 119.950 -0.472 0.000 2.069 138 F HA -0.242 4.284 4.527 -0.000 0.000 0.298 138 F C 2.381 178.059 175.800 -0.203 0.000 1.113 138 F CA 2.017 59.764 58.000 -0.422 0.000 1.214 138 F CB -0.431 38.309 39.000 -0.432 0.000 0.978 138 F HN 0.222 nan 8.300 nan 0.000 0.474 139 M N -0.040 119.528 119.600 -0.053 0.000 2.108 139 M HA -0.252 4.228 4.480 -0.001 0.000 0.261 139 M C 2.116 178.334 176.300 -0.136 0.000 1.066 139 M CA 2.125 57.381 55.300 -0.074 0.000 1.107 139 M CB -0.615 32.001 32.600 0.027 0.000 1.356 139 M HN 0.204 nan 8.290 nan 0.000 0.406 140 E N -0.204 119.912 120.200 -0.140 0.000 2.047 140 E HA -0.167 4.183 4.350 -0.001 0.000 0.191 140 E C 2.043 178.538 176.600 -0.176 0.000 0.987 140 E CA 0.872 57.199 56.400 -0.122 0.000 0.799 140 E CB -0.037 29.604 29.700 -0.099 0.000 0.752 140 E HN 0.415 nan 8.360 nan 0.000 0.449 141 E N 0.750 120.768 120.200 -0.303 0.000 2.150 141 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 141 E C 2.313 178.802 176.600 -0.186 0.000 0.985 141 E CA 0.746 56.979 56.400 -0.278 0.000 0.814 141 E CB -0.210 29.231 29.700 -0.431 0.000 0.752 141 E HN 0.502 nan 8.360 nan 0.000 0.466 142 I N -0.774 119.632 120.570 -0.274 0.000 2.315 142 I HA -0.165 4.004 4.170 -0.001 0.000 0.248 142 I C 1.595 177.691 176.117 -0.036 0.000 1.117 142 I CA 1.340 62.559 61.300 -0.135 0.000 1.404 142 I CB -0.294 37.474 38.000 -0.388 0.000 1.071 142 I HN -0.240 nan 8.210 nan 0.000 0.419 143 D N 2.059 122.414 120.400 -0.074 0.000 2.123 143 D HA -0.159 4.481 4.640 -0.001 0.000 0.196 143 D C 2.213 178.494 176.300 -0.031 0.000 0.992 143 D CA 1.485 55.465 54.000 -0.033 0.000 0.833 143 D CB -0.167 40.617 40.800 -0.027 0.000 0.954 143 D HN 0.459 nan 8.370 nan 0.000 0.455 144 K N 0.177 120.548 120.400 -0.049 0.000 2.057 144 K HA -0.167 4.153 4.320 -0.001 0.000 0.207 144 K C 2.031 178.600 176.600 -0.052 0.000 1.049 144 K CA 1.020 57.279 56.287 -0.047 0.000 0.931 144 K CB -0.013 32.454 32.500 -0.054 0.000 0.714 144 K HN -0.012 nan 8.250 nan 0.000 0.440 145 E N 1.528 121.695 120.200 -0.055 0.000 2.072 145 E HA -0.116 4.234 4.350 -0.001 0.000 0.191 145 E C 1.740 178.266 176.600 -0.124 0.000 0.985 145 E CA 1.125 57.461 56.400 -0.108 0.000 0.801 145 E CB -0.195 29.424 29.700 -0.136 0.000 0.750 145 E HN 0.225 nan 8.360 nan 0.000 0.452 146 I N 0.172 120.711 120.570 -0.052 0.000 2.264 146 I HA -0.282 3.887 4.170 -0.001 0.000 0.248 146 I C 2.205 178.295 176.117 -0.044 0.000 1.111 146 I CA 1.256 62.536 61.300 -0.033 0.000 1.382 146 I CB -0.188 37.831 38.000 0.032 0.000 1.060 146 I HN 0.072 nan 8.210 nan 0.000 0.418 147 S N 0.032 115.708 115.700 -0.039 0.000 2.383 147 S HA -0.136 4.333 4.470 -0.001 0.000 0.227 147 S C 1.892 176.464 174.600 -0.047 0.000 1.026 147 S CA 0.979 59.157 58.200 -0.036 0.000 0.981 147 S CB -0.152 63.031 63.200 -0.029 0.000 0.818 147 S HN 0.392 nan 8.310 nan 0.000 0.472 148 E N 1.269 121.432 120.200 -0.062 0.000 2.106 148 E HA -0.017 4.333 4.350 -0.001 0.000 0.192 148 E C 1.987 178.539 176.600 -0.080 0.000 0.984 148 E CA 0.812 57.172 56.400 -0.068 0.000 0.806 148 E CB -0.329 29.324 29.700 -0.079 0.000 0.750 148 E HN 0.550 nan 8.360 nan 0.000 0.458 149 M N 0.402 119.940 119.600 -0.103 0.000 2.117 149 M HA -0.156 4.324 4.480 -0.001 0.000 0.262 149 M C 2.417 178.674 176.300 -0.072 0.000 1.065 149 M CA 1.375 56.609 55.300 -0.110 0.000 1.114 149 M CB -0.294 32.219 32.600 -0.146 0.000 1.361 149 M HN -0.061 nan 8.290 nan 0.000 0.408 150 K N 1.156 121.523 120.400 -0.055 0.000 2.032 150 K HA -0.149 4.171 4.320 -0.001 0.000 0.209 150 K C 1.788 178.367 176.600 -0.034 0.000 1.048 150 K CA 1.318 57.583 56.287 -0.037 0.000 0.927 150 K CB -0.154 32.329 32.500 -0.028 0.000 0.712 150 K HN 0.306 nan 8.250 nan 0.000 0.441 151 L N 0.538 121.739 121.223 -0.036 0.000 2.083 151 L HA -0.158 4.181 4.340 -0.001 0.000 0.209 151 L C 2.462 179.313 176.870 -0.032 0.000 1.083 151 L CA 1.002 55.824 54.840 -0.030 0.000 0.752 151 L CB -0.333 41.708 42.059 -0.030 0.000 0.899 151 L HN 0.191 nan 8.230 nan 0.000 0.433 152 S N -0.345 115.331 115.700 -0.041 0.000 2.345 152 S HA -0.141 4.329 4.470 -0.001 0.000 0.220 152 S C 2.052 176.631 174.600 -0.035 0.000 1.031 152 S CA 1.229 59.404 58.200 -0.042 0.000 0.996 152 S CB -0.225 62.941 63.200 -0.057 0.000 0.882 152 S HN 0.157 nan 8.310 nan 0.000 0.445 153 V N 2.547 122.439 119.914 -0.038 0.000 2.332 153 V HA -0.216 3.903 4.120 -0.001 0.000 0.248 153 V C 1.944 178.024 176.094 -0.023 0.000 1.055 153 V CA 1.894 64.175 62.300 -0.031 0.000 1.038 153 V CB -1.021 30.784 31.823 -0.031 0.000 0.651 153 V HN 0.404 nan 8.190 nan 0.000 0.450 154 N N 0.301 118.988 118.700 -0.021 0.000 2.142 154 N HA -0.067 4.673 4.740 -0.001 0.000 0.186 154 N C 1.869 177.371 175.510 -0.012 0.000 1.023 154 N CA 1.408 54.449 53.050 -0.016 0.000 0.852 154 N CB -0.442 38.037 38.487 -0.015 0.000 0.998 154 N HN 0.463 nan 8.380 nan 0.000 0.424 155 A N 1.545 124.356 122.820 -0.015 0.000 1.902 155 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 155 A C 2.078 179.657 177.584 -0.008 0.000 1.181 155 A CA 1.558 53.589 52.037 -0.011 0.000 0.623 155 A CB -0.531 18.460 19.000 -0.014 0.000 0.818 155 A HN 0.443 nan 8.150 nan 0.000 0.443 156 R N -0.503 119.990 120.500 -0.012 0.000 2.115 156 R HA 0.139 4.479 4.340 -0.001 0.000 0.226 156 R C 2.121 178.418 176.300 -0.005 0.000 1.100 156 R CA 1.340 57.434 56.100 -0.009 0.000 0.980 156 R CB -0.610 29.681 30.300 -0.015 0.000 0.875 156 R HN 0.281 nan 8.270 nan 0.000 0.445 157 A N 2.013 124.828 122.820 -0.008 0.000 1.902 157 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 157 A C 2.339 179.925 177.584 0.005 0.000 1.181 157 A CA 1.518 53.552 52.037 -0.006 0.000 0.623 157 A CB -0.608 18.387 19.000 -0.010 0.000 0.818 157 A HN 0.465 nan 8.150 nan 0.000 0.443 158 R N -0.210 120.293 120.500 0.006 0.000 2.073 158 R HA -0.078 4.261 4.340 -0.001 0.000 0.234 158 R C 1.926 178.240 176.300 0.023 0.000 1.134 158 R CA 1.850 57.958 56.100 0.014 0.000 0.952 158 R CB -0.427 29.879 30.300 0.009 0.000 0.850 158 R HN 0.534 nan 8.270 nan 0.000 0.433 159 I N 0.239 120.820 120.570 0.018 0.000 2.286 159 I HA -0.245 3.925 4.170 -0.001 0.000 0.248 159 I C 2.174 178.314 176.117 0.039 0.000 1.115 159 I CA 0.923 62.238 61.300 0.025 0.000 1.392 159 I CB -0.116 37.894 38.000 0.016 0.000 1.065 159 I HN 0.096 nan 8.210 nan 0.000 0.418 160 V N 0.934 120.868 119.914 0.032 0.000 2.427 160 V HA -0.257 3.863 4.120 -0.001 0.000 0.248 160 V C 2.671 178.811 176.094 0.076 0.000 1.051 160 V CA 1.939 64.265 62.300 0.042 0.000 1.048 160 V CB -0.728 31.101 31.823 0.010 0.000 0.666 160 V HN 0.482 nan 8.190 nan 0.000 0.456 161 A N -0.338 122.521 122.820 0.065 0.000 1.898 161 A HA -0.213 4.107 4.320 -0.001 0.000 0.216 161 A C 2.141 179.812 177.584 0.146 0.000 1.181 161 A CA 1.750 53.846 52.037 0.099 0.000 0.620 161 A CB -0.382 18.655 19.000 0.061 0.000 0.819 161 A HN 0.636 nan 8.150 nan 0.000 0.442 162 E N -0.705 119.556 120.200 0.101 0.000 2.047 162 E HA -0.206 4.144 4.350 -0.001 0.000 0.191 162 E C 2.022 178.687 176.600 0.108 0.000 0.987 162 E CA 1.166 57.623 56.400 0.094 0.000 0.799 162 E CB -0.153 29.582 29.700 0.058 0.000 0.752 162 E HN 0.657 nan 8.360 nan 0.000 0.449 163 E N 0.620 120.884 120.200 0.105 0.000 2.130 163 E HA -0.212 4.137 4.350 -0.001 0.000 0.196 163 E C 1.580 178.256 176.600 0.127 0.000 0.998 163 E CA 1.080 57.537 56.400 0.095 0.000 0.806 163 E CB -0.212 29.542 29.700 0.089 0.000 0.738 163 E HN 0.214 nan 8.360 nan 0.000 0.459 164 F N -0.496 119.477 119.950 0.038 0.000 2.149 164 F HA -0.041 4.485 4.527 -0.001 0.000 0.294 164 F C 1.791 177.684 175.800 0.155 0.000 1.095 164 F CA 0.698 58.731 58.000 0.055 0.000 1.276 164 F CB -0.235 38.813 39.000 0.081 0.000 1.023 164 F HN 0.080 nan 8.300 nan 0.000 0.480 165 L N 1.262 122.672 121.223 0.312 0.000 2.046 165 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 165 L C 2.393 179.383 176.870 0.201 0.000 1.077 165 L CA 2.083 57.098 54.840 0.291 0.000 0.747 165 L CB -1.416 40.759 42.059 0.193 0.000 0.896 165 L HN 0.280 nan 8.230 nan 0.000 0.432 166 K N -1.633 118.829 120.400 0.104 0.000 2.442 166 K HA -0.094 4.226 4.320 -0.001 0.000 0.198 166 K C 1.256 177.863 176.600 0.012 0.000 1.042 166 K CA 1.043 57.364 56.287 0.057 0.000 0.958 166 K CB -0.178 32.344 32.500 0.037 0.000 0.766 166 K HN 0.254 nan 8.250 nan 0.000 0.474 167 N N 0.012 118.675 118.700 -0.062 0.000 2.353 167 N HA 0.086 4.826 4.740 -0.001 0.000 0.185 167 N C -0.258 175.118 175.510 -0.224 0.000 1.098 167 N CA 0.110 53.056 53.050 -0.173 0.000 0.872 167 N CB 0.088 38.404 38.487 -0.284 0.000 0.970 167 N HN 0.063 nan 8.380 nan 0.000 0.467 168 F N 0.000 119.855 119.950 -0.158 0.000 2.286 168 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 168 F CA 0.000 57.920 58.000 -0.133 0.000 1.383 168 F CB 0.000 38.928 39.000 -0.119 0.000 1.145 168 F HN 0.000 nan 8.300 nan 0.000 0.574