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 1n06_1_B DATA FIRST_RESID 8 DATA SEQUENCE KRPEIVGPEK VQSPYPIRFE GKVVHGFGRG SKELGIPTAN ISEDAIQELL DATA SEQUENCE RYRDSGVYFG YAMVQKRVFP MVMSVGWNPY YKNKLRSAEV HLIERQGEDF DATA SEQUENCE YEEIMRVIVL GYIRPELNYA GLDKLIEDIH TDIRVALNSM DRPSYSSYKK DATA SEQUENCE DPFFK 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.593 176.600 -0.012 0.000 0.988 8 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 8 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 9 R N 3.541 124.030 120.500 -0.018 0.000 2.459 9 R HA 0.461 4.799 4.340 -0.003 0.000 0.281 9 R C -1.943 174.336 176.300 -0.035 0.000 1.050 9 R CA -1.779 54.305 56.100 -0.028 0.000 1.055 9 R CB 0.560 30.839 30.300 -0.036 0.000 1.045 9 R HN 0.512 nan 8.270 nan 0.000 0.495 10 P HA 0.064 nan 4.420 nan 0.000 0.279 10 P C -0.374 176.884 177.300 -0.071 0.000 1.239 10 P CA -0.258 62.813 63.100 -0.049 0.000 0.789 10 P CB 0.992 32.666 31.700 -0.044 0.000 0.933 11 E N 1.165 121.321 120.200 -0.072 0.000 2.482 11 E HA 0.092 4.440 4.350 -0.003 0.000 0.196 11 E C 0.632 177.153 176.600 -0.132 0.000 1.047 11 E CA 0.401 56.747 56.400 -0.090 0.000 0.869 11 E CB 0.168 29.824 29.700 -0.073 0.000 0.836 11 E HN 0.499 nan 8.360 nan 0.000 0.520 12 I N -0.303 120.185 120.570 -0.137 0.000 2.841 12 I HA 0.197 4.365 4.170 -0.003 0.000 0.298 12 I C -1.229 174.788 176.117 -0.167 0.000 1.304 12 I CA -0.925 60.259 61.300 -0.192 0.000 1.019 12 I CB 1.968 39.867 38.000 -0.168 0.000 1.282 12 I HN -0.226 nan 8.210 nan 0.000 0.432 13 V N 3.034 122.814 119.914 -0.224 0.000 3.158 13 V HA 1.076 5.194 4.120 -0.003 0.000 0.311 13 V C 0.097 176.160 176.094 -0.052 0.000 1.181 13 V CA 0.034 62.268 62.300 -0.111 0.000 1.054 13 V CB 0.868 32.648 31.823 -0.071 0.000 1.085 13 V HN 1.584 nan 8.190 nan 0.000 0.446 14 G N 1.118 109.960 108.800 0.070 0.000 2.819 14 G HA2 -0.010 3.948 3.960 -0.003 0.000 0.682 14 G HA3 -0.010 3.948 3.960 -0.003 0.000 0.682 14 G C -2.255 172.736 174.900 0.151 0.000 1.481 14 G CA -0.196 45.001 45.100 0.162 0.000 0.904 14 G HN 1.165 nan 8.290 nan 0.000 0.563 15 P HA 0.302 nan 4.420 nan 0.000 0.274 15 P C 0.712 178.184 177.300 0.287 0.000 1.237 15 P CA -0.241 62.981 63.100 0.202 0.000 0.793 15 P CB 0.855 32.665 31.700 0.185 0.000 0.977 16 E N 0.634 120.961 120.200 0.211 0.000 2.160 16 E HA -0.115 4.233 4.350 -0.003 0.000 0.195 16 E C 0.288 177.097 176.600 0.350 0.000 0.991 16 E CA 1.444 57.988 56.400 0.241 0.000 0.810 16 E CB 0.013 29.798 29.700 0.143 0.000 0.742 16 E HN 0.535 nan 8.360 nan 0.000 0.466 17 K N 0.511 121.054 120.400 0.237 0.000 2.207 17 K HA 0.369 4.687 4.320 -0.003 0.000 0.255 17 K C -0.421 176.185 176.600 0.010 0.000 0.941 17 K CA -0.723 55.634 56.287 0.117 0.000 0.825 17 K CB 2.767 35.315 32.500 0.080 0.000 1.119 17 K HN -0.247 nan 8.250 nan 0.000 0.430 18 V N 2.997 122.758 119.914 -0.256 0.000 2.509 18 V HA -0.071 4.048 4.120 -0.003 0.000 0.297 18 V C 0.340 176.415 176.094 -0.032 0.000 1.014 18 V CA 0.371 62.479 62.300 -0.320 0.000 1.127 18 V CB 0.260 31.849 31.823 -0.390 0.000 0.925 18 V HN 0.732 nan 8.190 nan 0.000 0.480 19 Q N 3.776 123.622 119.800 0.077 0.000 2.345 19 Q HA 0.505 4.843 4.340 -0.003 0.000 0.268 19 Q C 0.175 176.262 176.000 0.145 0.000 1.054 19 Q CA -0.676 55.196 55.803 0.115 0.000 0.835 19 Q CB 1.926 30.747 28.738 0.139 0.000 1.339 19 Q HN 0.898 nan 8.270 nan 0.000 0.447 20 S N 2.519 118.244 115.700 0.043 0.000 2.559 20 S HA 0.088 4.556 4.470 -0.003 0.000 0.282 20 S C -1.557 172.965 174.600 -0.131 0.000 1.336 20 S CA -0.620 57.547 58.200 -0.055 0.000 1.037 20 S CB 0.371 63.538 63.200 -0.054 0.000 0.853 20 S HN 0.707 nan 8.310 nan 0.000 0.523 21 P HA 0.056 nan 4.420 nan 0.000 0.242 21 P C -0.493 176.536 177.300 -0.453 0.000 1.197 21 P CA 0.339 63.194 63.100 -0.409 0.000 0.765 21 P CB -0.213 31.227 31.700 -0.434 0.000 0.936 22 Y N 2.422 122.687 120.300 -0.059 0.000 2.301 22 Y HA 0.314 4.862 4.550 -0.002 0.000 0.328 22 Y C -1.506 174.306 175.900 -0.145 0.000 1.242 22 Y CA -3.140 54.886 58.100 -0.122 0.000 1.323 22 Y CB -0.489 37.878 38.460 -0.155 0.000 1.266 22 Y HN -0.071 nan 8.280 nan 0.000 0.527 23 P HA 0.165 nan 4.420 nan 0.000 0.276 23 P C -0.698 176.562 177.300 -0.066 0.000 1.230 23 P CA 0.213 63.244 63.100 -0.116 0.000 0.776 23 P CB 1.037 32.577 31.700 -0.266 0.000 0.888 24 I N 4.378 124.945 120.570 -0.005 0.000 2.330 24 I HA 0.307 4.475 4.170 -0.003 0.000 0.286 24 I C 0.961 177.091 176.117 0.021 0.000 1.025 24 I CA -0.600 60.696 61.300 -0.007 0.000 1.197 24 I CB 0.843 38.858 38.000 0.026 0.000 1.358 24 I HN 0.147 nan 8.210 nan 0.000 0.467 25 R N 6.794 127.234 120.500 -0.100 0.000 2.474 25 R HA 0.785 5.123 4.340 -0.003 0.000 0.295 25 R C -0.992 175.284 176.300 -0.039 0.000 0.980 25 R CA -0.557 55.383 56.100 -0.266 0.000 0.934 25 R CB 1.735 31.520 30.300 -0.859 0.000 1.101 25 R HN 0.557 nan 8.270 nan 0.000 0.469 26 F N -1.345 118.629 119.950 0.040 0.000 2.770 26 F HA 0.386 4.912 4.527 -0.003 0.000 0.313 26 F C -1.695 174.340 175.800 0.392 0.000 1.154 26 F CA -1.237 56.870 58.000 0.177 0.000 0.923 26 F CB 1.290 40.328 39.000 0.063 0.000 1.301 26 F HN 0.588 nan 8.300 nan 0.000 0.449 27 E N 1.169 121.654 120.200 0.476 0.000 2.369 27 E HA 0.882 5.230 4.350 -0.003 0.000 0.270 27 E C -1.038 175.764 176.600 0.335 0.000 0.909 27 E CA -1.335 55.219 56.400 0.257 0.000 0.775 27 E CB 2.583 32.391 29.700 0.179 0.000 1.270 27 E HN 1.374 nan 8.360 nan 0.000 0.445 28 G N 0.752 109.685 108.800 0.221 0.000 2.601 28 G HA2 0.361 4.319 3.960 -0.003 0.000 0.291 28 G HA3 0.361 4.319 3.960 -0.003 0.000 0.291 28 G C -1.532 173.454 174.900 0.144 0.000 1.456 28 G CA -1.063 44.162 45.100 0.209 0.000 0.804 28 G HN 0.372 nan 8.290 nan 0.000 0.499 29 K N -0.174 120.302 120.400 0.126 0.000 2.144 29 K HA 0.554 4.872 4.320 -0.003 0.000 0.270 29 K C -0.149 176.523 176.600 0.121 0.000 1.005 29 K CA -0.597 55.758 56.287 0.114 0.000 0.932 29 K CB 2.196 34.757 32.500 0.102 0.000 1.021 29 K HN 0.203 nan 8.250 nan 0.000 0.462 30 V N 3.834 123.822 119.914 0.123 0.000 2.432 30 V HA 0.170 4.288 4.120 -0.003 0.000 0.271 30 V C 0.081 176.251 176.094 0.127 0.000 1.046 30 V CA -0.403 61.948 62.300 0.086 0.000 0.945 30 V CB 0.745 32.584 31.823 0.027 0.000 0.992 30 V HN 0.581 nan 8.190 nan 0.000 0.471 31 V N 2.131 122.122 119.914 0.129 0.000 3.141 31 V HA 0.672 4.791 4.120 -0.003 0.000 0.312 31 V C -0.467 175.734 176.094 0.177 0.000 1.157 31 V CA -1.092 61.326 62.300 0.196 0.000 1.041 31 V CB 1.834 33.734 31.823 0.127 0.000 1.071 31 V HN 0.792 nan 8.190 nan 0.000 0.441 32 H N 0.642 119.757 119.070 0.074 0.000 2.615 32 H HA 0.689 5.243 4.556 -0.003 0.000 0.363 32 H C 0.857 176.112 175.328 -0.121 0.000 1.148 32 H CA 1.140 57.183 56.048 -0.009 0.000 1.401 32 H CB 1.394 31.029 29.762 -0.211 0.000 1.461 32 H HN 1.077 nan 8.280 nan 0.000 0.588 33 G N 0.249 109.043 108.800 -0.009 0.000 3.329 33 G HA2 0.152 4.110 3.960 -0.003 0.000 0.180 33 G HA3 0.152 4.110 3.960 -0.003 0.000 0.180 33 G C -0.394 174.238 174.900 -0.447 0.000 1.640 33 G CA -0.455 44.532 45.100 -0.188 0.000 1.018 33 G HN 0.551 nan 8.290 nan 0.000 0.581 34 F N 0.642 120.671 119.950 0.133 0.000 2.805 34 F HA 0.453 4.978 4.527 -0.004 0.000 0.317 34 F C 1.300 177.142 175.800 0.071 0.000 1.146 34 F CA 0.061 58.115 58.000 0.090 0.000 1.265 34 F CB 1.063 40.124 39.000 0.102 0.000 0.992 34 F HN 0.649 nan 8.300 nan 0.000 0.511 35 G N 1.094 109.997 108.800 0.171 0.000 2.204 35 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.244 35 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.244 35 G C 1.261 176.240 174.900 0.132 0.000 1.062 35 G CA 0.502 45.679 45.100 0.129 0.000 0.798 35 G HN 0.436 nan 8.290 nan 0.000 0.496 36 R N 0.389 120.979 120.500 0.149 0.000 2.103 36 R HA 0.107 4.445 4.340 -0.003 0.000 0.234 36 R C 1.916 178.266 176.300 0.082 0.000 1.132 36 R CA 2.637 58.813 56.100 0.127 0.000 0.925 36 R CB -0.444 29.926 30.300 0.117 0.000 0.842 36 R HN 1.782 nan 8.270 nan 0.000 0.430 37 G N -0.564 108.273 108.800 0.062 0.000 2.237 37 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.153 37 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.153 37 G C 0.562 175.470 174.900 0.013 0.000 1.039 37 G CA 0.648 45.772 45.100 0.040 0.000 0.719 37 G HN 0.515 nan 8.290 nan 0.000 0.491 38 S N -0.194 115.508 115.700 0.003 0.000 2.400 38 S HA -0.112 4.356 4.470 -0.003 0.000 0.232 38 S C 2.016 176.592 174.600 -0.040 0.000 1.025 38 S CA 1.710 59.891 58.200 -0.031 0.000 0.993 38 S CB -0.188 62.991 63.200 -0.034 0.000 0.808 38 S HN 0.593 nan 8.310 nan 0.000 0.478 39 K N 1.106 121.495 120.400 -0.019 0.000 2.148 39 K HA -0.032 4.286 4.320 -0.003 0.000 0.204 39 K C 2.301 178.895 176.600 -0.010 0.000 1.050 39 K CA 1.447 57.725 56.287 -0.015 0.000 0.942 39 K CB -0.169 32.328 32.500 -0.003 0.000 0.724 39 K HN 0.593 nan 8.250 nan 0.000 0.446 40 E N 0.581 120.780 120.200 -0.003 0.000 2.153 40 E HA -0.173 4.175 4.350 -0.003 0.000 0.194 40 E C 1.545 178.141 176.600 -0.008 0.000 0.988 40 E CA 0.842 57.243 56.400 0.002 0.000 0.811 40 E CB -0.011 29.696 29.700 0.012 0.000 0.746 40 E HN 0.103 nan 8.360 nan 0.000 0.466 41 L N -0.664 120.542 121.223 -0.027 0.000 2.552 41 L HA 0.080 4.418 4.340 -0.003 0.000 0.227 41 L C 1.644 178.483 176.870 -0.051 0.000 1.146 41 L CA 1.232 56.042 54.840 -0.050 0.000 0.858 41 L CB -0.088 41.916 42.059 -0.091 0.000 0.969 41 L HN 0.308 nan 8.230 nan 0.000 0.451 42 G N -0.334 108.445 108.800 -0.034 0.000 2.175 42 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.244 42 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.244 42 G C 0.315 175.190 174.900 -0.042 0.000 0.982 42 G CA 0.137 45.228 45.100 -0.014 0.000 0.641 42 G HN 0.259 nan 8.290 nan 0.000 0.527 43 I N 2.806 123.304 120.570 -0.119 0.000 2.668 43 I HA 0.321 4.489 4.170 -0.003 0.000 0.276 43 I C -2.089 173.886 176.117 -0.236 0.000 1.139 43 I CA -2.173 58.958 61.300 -0.281 0.000 1.133 43 I CB 1.890 39.634 38.000 -0.426 0.000 1.327 43 I HN -0.103 nan 8.210 nan 0.000 0.520 44 P HA 0.108 nan 4.420 nan 0.000 0.268 44 P C -0.369 176.968 177.300 0.061 0.000 1.204 44 P CA 0.139 63.229 63.100 -0.016 0.000 0.768 44 P CB 0.852 32.547 31.700 -0.007 0.000 0.842 45 T N -0.596 113.962 114.554 0.006 0.000 2.841 45 T HA 0.681 5.029 4.350 -0.003 0.000 0.283 45 T C -0.335 174.348 174.700 -0.028 0.000 1.000 45 T CA -0.987 61.139 62.100 0.043 0.000 0.977 45 T CB 1.558 70.447 68.868 0.034 0.000 0.979 45 T HN 0.422 nan 8.240 nan 0.000 0.446 46 A N 3.229 126.042 122.820 -0.012 0.000 2.276 46 A HA 0.568 4.887 4.320 -0.003 0.000 0.300 46 A C 0.083 177.669 177.584 0.004 0.000 1.235 46 A CA -0.898 51.090 52.037 -0.082 0.000 0.867 46 A CB -0.353 18.644 19.000 -0.005 0.000 1.137 46 A HN 0.912 nan 8.150 nan 0.000 0.527 47 N N 2.003 120.699 118.700 -0.007 0.000 2.470 47 N HA 0.325 5.063 4.740 -0.003 0.000 0.268 47 N C -0.331 175.221 175.510 0.070 0.000 1.136 47 N CA -0.277 52.801 53.050 0.047 0.000 0.961 47 N CB 0.827 39.343 38.487 0.049 0.000 1.067 47 N HN 0.504 nan 8.380 nan 0.000 0.468 48 I N 1.402 122.031 120.570 0.098 0.000 2.472 48 I HA 0.095 4.263 4.170 -0.003 0.000 0.290 48 I C 0.788 176.964 176.117 0.099 0.000 1.016 48 I CA -0.644 60.733 61.300 0.128 0.000 1.348 48 I CB 0.723 38.843 38.000 0.200 0.000 1.417 48 I HN 0.541 nan 8.210 nan 0.000 0.521 49 S N 4.282 120.043 115.700 0.103 0.000 2.546 49 S HA 0.011 4.479 4.470 -0.003 0.000 0.290 49 S C 1.159 175.793 174.600 0.058 0.000 1.290 49 S CA -0.478 57.769 58.200 0.079 0.000 1.069 49 S CB 0.360 63.609 63.200 0.083 0.000 0.846 49 S HN 0.690 nan 8.310 nan 0.000 0.495 50 E N 2.329 122.554 120.200 0.042 0.000 2.097 50 E HA -0.307 4.041 4.350 -0.003 0.000 0.196 50 E C 1.181 177.782 176.600 0.002 0.000 1.000 50 E CA 1.516 57.927 56.400 0.018 0.000 0.804 50 E CB -0.650 29.064 29.700 0.024 0.000 0.740 50 E HN 0.902 nan 8.360 nan 0.000 0.454 51 D N 1.423 121.833 120.400 0.017 0.000 2.354 51 D HA -0.148 4.490 4.640 -0.003 0.000 0.216 51 D C 1.588 177.895 176.300 0.011 0.000 0.970 51 D CA 1.236 55.244 54.000 0.014 0.000 0.905 51 D CB 0.016 40.832 40.800 0.027 0.000 0.903 51 D HN 0.358 nan 8.370 nan 0.000 0.508 52 A N 0.629 123.457 122.820 0.014 0.000 2.308 52 A HA 0.294 4.612 4.320 -0.003 0.000 0.217 52 A C 2.026 179.529 177.584 -0.136 0.000 1.216 52 A CA -0.054 51.991 52.037 0.012 0.000 0.864 52 A CB -0.295 18.782 19.000 0.127 0.000 0.902 52 A HN 0.445 nan 8.150 nan 0.000 0.499 53 I N -5.759 114.711 120.570 -0.167 0.000 4.442 53 I HA 0.182 4.350 4.170 -0.003 0.000 0.331 53 I C 1.214 177.211 176.117 -0.199 0.000 1.364 53 I CA -0.127 60.997 61.300 -0.292 0.000 1.207 53 I CB 0.063 37.847 38.000 -0.360 0.000 1.298 53 I HN -0.146 nan 8.210 nan 0.000 0.463 54 Q N 2.204 121.939 119.800 -0.109 0.000 2.061 54 Q HA -0.237 4.101 4.340 -0.003 0.000 0.204 54 Q C 1.876 177.842 176.000 -0.057 0.000 0.984 54 Q CA 2.430 58.195 55.803 -0.062 0.000 0.846 54 Q CB -0.196 28.530 28.738 -0.021 0.000 0.902 54 Q HN 0.780 nan 8.270 nan 0.000 0.421 55 E N -0.370 119.803 120.200 -0.045 0.000 2.166 55 E HA -0.048 4.300 4.350 -0.003 0.000 0.192 55 E C 1.979 178.567 176.600 -0.019 0.000 0.967 55 E CA -0.063 56.335 56.400 -0.003 0.000 0.840 55 E CB 0.110 29.824 29.700 0.024 0.000 0.795 55 E HN 0.142 nan 8.360 nan 0.000 0.470 56 L N 0.718 121.888 121.223 -0.089 0.000 2.083 56 L HA -0.097 4.241 4.340 -0.003 0.000 0.209 56 L C 1.679 178.457 176.870 -0.153 0.000 1.083 56 L CA 1.585 56.348 54.840 -0.128 0.000 0.752 56 L CB 0.073 41.997 42.059 -0.225 0.000 0.899 56 L HN 0.200 nan 8.230 nan 0.000 0.433 57 L N -1.684 119.417 121.223 -0.205 0.000 2.766 57 L HA 0.186 4.524 4.340 -0.003 0.000 0.242 57 L C 2.151 178.901 176.870 -0.200 0.000 1.136 57 L CA -0.129 54.574 54.840 -0.228 0.000 0.933 57 L CB -0.169 41.687 42.059 -0.339 0.000 1.241 57 L HN 0.157 nan 8.230 nan 0.000 0.522 58 R N 0.724 121.127 120.500 -0.160 0.000 2.117 58 R HA -0.183 4.155 4.340 -0.003 0.000 0.243 58 R C 0.676 176.768 176.300 -0.346 0.000 1.143 58 R CA 1.876 57.836 56.100 -0.234 0.000 0.968 58 R CB 0.010 30.096 30.300 -0.357 0.000 0.863 58 R HN 0.321 nan 8.270 nan 0.000 0.444 59 Y N 0.016 120.349 120.300 0.055 0.000 2.720 59 Y HA 0.361 4.911 4.550 -0.000 0.000 0.277 59 Y C -0.196 175.719 175.900 0.025 0.000 1.144 59 Y CA -0.704 57.432 58.100 0.061 0.000 1.221 59 Y CB 0.503 38.982 38.460 0.031 0.000 1.163 59 Y HN -0.233 nan 8.280 nan 0.000 0.537 60 R N 0.752 121.298 120.500 0.078 0.000 2.604 60 R HA 0.228 4.566 4.340 -0.003 0.000 0.287 60 R C -0.514 175.845 176.300 0.097 0.000 0.970 60 R CA -0.863 55.277 56.100 0.068 0.000 0.946 60 R CB 0.811 31.108 30.300 -0.005 0.000 1.127 60 R HN 0.188 nan 8.270 nan 0.000 0.473 61 D N 0.681 121.146 120.400 0.108 0.000 2.449 61 D HA 0.004 4.642 4.640 -0.003 0.000 0.236 61 D C 0.020 176.448 176.300 0.213 0.000 1.149 61 D CA 0.677 54.722 54.000 0.075 0.000 0.878 61 D CB 0.673 41.342 40.800 -0.219 0.000 1.198 61 D HN 0.225 nan 8.370 nan 0.000 0.446 62 S N -0.204 115.601 115.700 0.175 0.000 2.617 62 S HA 0.666 5.134 4.470 -0.003 0.000 0.269 62 S C 0.677 175.450 174.600 0.289 0.000 1.292 62 S CA 0.092 58.383 58.200 0.152 0.000 1.010 62 S CB 1.510 64.771 63.200 0.102 0.000 0.944 62 S HN 0.735 nan 8.310 nan 0.000 0.536 63 G N 0.049 108.997 108.800 0.247 0.000 2.302 63 G HA2 0.126 4.084 3.960 -0.003 0.000 0.276 63 G HA3 0.126 4.084 3.960 -0.003 0.000 0.276 63 G C -1.655 173.309 174.900 0.107 0.000 1.316 63 G CA -0.693 44.501 45.100 0.157 0.000 0.988 63 G HN 0.762 nan 8.290 nan 0.000 0.479 64 V N 0.822 120.643 119.914 -0.156 0.000 2.435 64 V HA 0.745 4.863 4.120 -0.003 0.000 0.290 64 V C -0.595 175.370 176.094 -0.215 0.000 1.030 64 V CA -0.462 61.792 62.300 -0.077 0.000 0.881 64 V CB 1.019 32.778 31.823 -0.107 0.000 0.983 64 V HN 0.648 nan 8.190 nan 0.000 0.445 65 Y N 3.873 124.178 120.300 0.009 0.000 2.659 65 Y HA 0.821 5.368 4.550 -0.005 0.000 0.333 65 Y C -0.154 175.804 175.900 0.097 0.000 1.064 65 Y CA -1.118 57.007 58.100 0.040 0.000 1.141 65 Y CB 1.941 40.443 38.460 0.070 0.000 1.316 65 Y HN 0.661 nan 8.280 nan 0.000 0.509 66 F N -1.299 118.717 119.950 0.110 0.000 2.629 66 F HA 1.011 5.536 4.527 -0.004 0.000 0.316 66 F C -0.113 175.671 175.800 -0.026 0.000 1.081 66 F CA -0.854 57.146 58.000 -0.000 0.000 0.954 66 F CB 1.731 40.678 39.000 -0.088 0.000 1.337 66 F HN 0.698 nan 8.300 nan 0.000 0.474 67 G N 0.176 108.987 108.800 0.018 0.000 2.455 67 G HA2 0.303 4.261 3.960 -0.003 0.000 0.223 67 G HA3 0.303 4.261 3.960 -0.003 0.000 0.223 67 G C -2.487 172.263 174.900 -0.250 0.000 1.226 67 G CA -0.995 44.017 45.100 -0.147 0.000 0.948 67 G HN 0.791 nan 8.290 nan 0.000 0.478 68 Y N 0.246 120.693 120.300 0.245 0.000 2.485 68 Y HA 0.738 5.286 4.550 -0.003 0.000 0.345 68 Y C 0.466 176.511 175.900 0.242 0.000 0.998 68 Y CA -0.139 58.111 58.100 0.250 0.000 1.059 68 Y CB 2.608 41.314 38.460 0.409 0.000 1.234 68 Y HN 0.921 nan 8.280 nan 0.000 0.461 69 A N 3.768 126.659 122.820 0.118 0.000 2.449 69 A HA 0.762 5.080 4.320 -0.003 0.000 0.302 69 A C -1.509 175.859 177.584 -0.360 0.000 1.048 69 A CA -0.781 51.230 52.037 -0.044 0.000 0.708 69 A CB 1.967 20.972 19.000 0.008 0.000 1.274 69 A HN 0.700 nan 8.150 nan 0.000 0.410 70 M N 2.704 122.041 119.600 -0.437 0.000 2.321 70 M HA 0.669 5.147 4.480 -0.003 0.000 0.315 70 M C -1.950 174.190 176.300 -0.266 0.000 1.052 70 M CA -0.573 54.437 55.300 -0.483 0.000 0.936 70 M CB 1.589 33.780 32.600 -0.681 0.000 1.639 70 M HN 0.560 nan 8.290 nan 0.000 0.433 71 V N 4.063 123.830 119.914 -0.245 0.000 2.851 71 V HA 0.331 4.449 4.120 -0.003 0.000 0.307 71 V C -0.465 175.493 176.094 -0.226 0.000 1.129 71 V CA -0.653 61.470 62.300 -0.296 0.000 0.932 71 V CB 1.739 33.173 31.823 -0.649 0.000 1.024 71 V HN 0.999 nan 8.190 nan 0.000 0.426 72 Q N 2.883 122.580 119.800 -0.171 0.000 2.451 72 Q HA -0.231 4.107 4.340 -0.003 0.000 0.305 72 Q C 0.579 176.517 176.000 -0.103 0.000 1.345 72 Q CA 0.887 56.625 55.803 -0.109 0.000 0.854 72 Q CB -1.276 27.405 28.738 -0.095 0.000 1.162 72 Q HN 0.896 nan 8.270 nan 0.000 0.440 73 K N -2.374 117.952 120.400 -0.123 0.000 3.349 73 K HA -0.266 4.052 4.320 -0.003 0.000 0.310 73 K C -0.310 176.176 176.600 -0.189 0.000 1.267 73 K CA 1.551 57.758 56.287 -0.133 0.000 0.920 73 K CB -0.731 31.713 32.500 -0.093 0.000 1.240 73 K HN 0.409 nan 8.250 nan 0.000 0.453 74 R N 0.522 120.882 120.500 -0.233 0.000 2.534 74 R HA 0.469 4.807 4.340 -0.003 0.000 0.301 74 R C -0.609 175.304 176.300 -0.646 0.000 0.961 74 R CA -0.793 55.056 56.100 -0.419 0.000 0.871 74 R CB 2.185 32.285 30.300 -0.333 0.000 1.170 74 R HN -0.139 nan 8.270 nan 0.000 0.446 75 V N 4.329 123.745 119.914 -0.831 0.000 2.472 75 V HA 0.543 4.661 4.120 -0.003 0.000 0.290 75 V C -0.714 174.834 176.094 -0.910 0.000 1.037 75 V CA -0.447 61.370 62.300 -0.805 0.000 0.908 75 V CB 0.990 32.378 31.823 -0.724 0.000 0.985 75 V HN 0.528 nan 8.190 nan 0.000 0.454 76 F N 4.719 124.560 119.950 -0.182 0.000 2.588 76 F HA 0.630 5.155 4.527 -0.004 0.000 0.314 76 F C -2.311 173.564 175.800 0.125 0.000 1.069 76 F CA -2.609 55.366 58.000 -0.043 0.000 0.931 76 F CB 2.071 41.003 39.000 -0.112 0.000 1.260 76 F HN 0.284 nan 8.300 nan 0.000 0.465 77 P HA 0.361 nan 4.420 nan 0.000 0.272 77 P C -0.998 176.354 177.300 0.086 0.000 1.240 77 P CA -0.164 63.054 63.100 0.196 0.000 0.791 77 P CB 1.398 33.185 31.700 0.145 0.000 0.978 78 M N 0.299 119.911 119.600 0.020 0.000 2.682 78 M HA 0.577 5.055 4.480 -0.003 0.000 0.272 78 M C -1.706 174.650 176.300 0.093 0.000 1.232 78 M CA -1.235 54.087 55.300 0.038 0.000 0.849 78 M CB 1.319 33.947 32.600 0.046 0.000 1.695 78 M HN 0.088 nan 8.290 nan 0.000 0.481 79 V N -0.083 119.902 119.914 0.119 0.000 2.680 79 V HA 0.898 5.016 4.120 -0.003 0.000 0.309 79 V C -0.838 175.352 176.094 0.161 0.000 1.052 79 V CA -0.637 61.758 62.300 0.158 0.000 0.908 79 V CB 1.801 33.712 31.823 0.146 0.000 1.001 79 V HN 1.204 nan 8.190 nan 0.000 0.431 80 M N 3.088 122.797 119.600 0.182 0.000 2.263 80 M HA 0.627 5.105 4.480 -0.003 0.000 0.295 80 M C -0.999 175.415 176.300 0.190 0.000 1.028 80 M CA -0.097 55.309 55.300 0.177 0.000 0.921 80 M CB 2.221 34.929 32.600 0.180 0.000 1.601 80 M HN 0.796 nan 8.290 nan 0.000 0.440 81 S N 3.419 119.198 115.700 0.131 0.000 2.429 81 S HA 0.603 5.071 4.470 -0.003 0.000 0.302 81 S C -0.786 173.863 174.600 0.081 0.000 1.115 81 S CA -0.684 57.580 58.200 0.107 0.000 1.095 81 S CB 1.267 64.499 63.200 0.053 0.000 0.987 81 S HN 0.546 nan 8.310 nan 0.000 0.474 82 V N 3.326 123.299 119.914 0.098 0.000 2.417 82 V HA 0.846 4.965 4.120 -0.003 0.000 0.291 82 V C 0.717 176.747 176.094 -0.107 0.000 1.024 82 V CA -0.229 62.057 62.300 -0.024 0.000 0.861 82 V CB 1.182 33.003 31.823 -0.003 0.000 0.985 82 V HN 0.986 nan 8.190 nan 0.000 0.436 83 G N 3.051 111.715 108.800 -0.227 0.000 2.947 83 G HA2 0.683 4.641 3.960 -0.003 0.000 0.293 83 G HA3 0.683 4.641 3.960 -0.003 0.000 0.293 83 G C -2.258 172.355 174.900 -0.479 0.000 1.243 83 G CA -0.682 44.253 45.100 -0.276 0.000 0.802 83 G HN 0.525 nan 8.290 nan 0.000 0.560 84 W N -0.143 121.167 121.300 0.016 0.000 2.844 84 W HA 0.504 5.160 4.660 -0.007 0.000 0.340 84 W C -0.094 176.421 176.519 -0.007 0.000 1.093 84 W CA -0.857 56.491 57.345 0.005 0.000 1.212 84 W CB 1.723 31.178 29.460 -0.008 0.000 1.422 84 W HN 0.361 nan 8.180 nan 0.000 0.515 85 N N 2.941 121.809 118.700 0.280 0.000 2.405 85 N HA 0.126 4.864 4.740 -0.003 0.000 0.260 85 N C -1.682 173.845 175.510 0.029 0.000 1.152 85 N CA -1.172 51.975 53.050 0.162 0.000 0.948 85 N CB 1.290 39.977 38.487 0.334 0.000 1.111 85 N HN 0.095 nan 8.380 nan 0.000 0.485 86 P HA -0.033 nan 4.420 nan 0.000 0.230 86 P C 0.083 177.167 177.300 -0.360 0.000 1.158 86 P CA 1.035 63.931 63.100 -0.341 0.000 0.769 86 P CB -0.034 31.380 31.700 -0.476 0.000 0.807 87 Y N -2.907 117.320 120.300 -0.120 0.000 2.471 87 Y HA 0.140 4.689 4.550 -0.002 0.000 0.286 87 Y C 0.135 175.645 175.900 -0.650 0.000 1.188 87 Y CA -0.441 57.428 58.100 -0.385 0.000 1.286 87 Y CB -0.319 37.820 38.460 -0.536 0.000 1.072 87 Y HN -0.046 nan 8.280 nan 0.000 0.517 88 Y N -0.635 119.709 120.300 0.072 0.000 2.441 88 Y HA 0.222 4.770 4.550 -0.004 0.000 0.334 88 Y C 0.834 176.739 175.900 0.008 0.000 1.061 88 Y CA -1.771 56.363 58.100 0.056 0.000 1.032 88 Y CB 1.614 40.123 38.460 0.081 0.000 1.266 88 Y HN -0.287 nan 8.280 nan 0.000 0.441 89 K N 1.293 121.772 120.400 0.131 0.000 2.097 89 K HA -0.091 4.227 4.320 -0.003 0.000 0.205 89 K C 0.092 176.707 176.600 0.025 0.000 1.050 89 K CA 0.885 57.198 56.287 0.042 0.000 0.938 89 K CB 0.032 32.547 32.500 0.025 0.000 0.718 89 K HN 0.569 nan 8.250 nan 0.000 0.442 90 N N 2.306 121.050 118.700 0.073 0.000 2.438 90 N HA -0.029 4.709 4.740 -0.003 0.000 0.267 90 N C -1.203 174.315 175.510 0.014 0.000 1.222 90 N CA 0.333 53.396 53.050 0.022 0.000 0.930 90 N CB 0.578 39.086 38.487 0.034 0.000 1.083 90 N HN 0.017 nan 8.380 nan 0.000 0.476 91 K N 2.791 123.135 120.400 -0.093 0.000 2.367 91 K HA -0.045 4.273 4.320 -0.003 0.000 0.275 91 K C -0.601 176.076 176.600 0.128 0.000 1.125 91 K CA 0.111 56.305 56.287 -0.155 0.000 1.133 91 K CB 0.107 32.247 32.500 -0.600 0.000 0.875 91 K HN 0.352 nan 8.250 nan 0.000 0.467 92 L N 3.770 125.179 121.223 0.309 0.000 2.325 92 L HA 0.313 4.651 4.340 -0.003 0.000 0.281 92 L C -0.386 176.720 176.870 0.393 0.000 1.004 92 L CA -0.673 54.339 54.840 0.286 0.000 0.823 92 L CB 1.128 43.272 42.059 0.141 0.000 1.236 92 L HN 0.323 nan 8.230 nan 0.000 0.415 93 R N 2.438 123.054 120.500 0.192 0.000 2.543 93 R HA 0.584 4.922 4.340 -0.003 0.000 0.277 93 R C -0.565 175.672 176.300 -0.104 0.000 1.074 93 R CA 0.316 56.310 56.100 -0.177 0.000 1.076 93 R CB 0.631 30.740 30.300 -0.319 0.000 0.993 93 R HN 0.820 nan 8.270 nan 0.000 0.459 94 S N 1.268 116.871 115.700 -0.163 0.000 2.568 94 S HA 0.894 5.362 4.470 -0.003 0.000 0.293 94 S C -1.235 173.312 174.600 -0.090 0.000 1.089 94 S CA -0.640 57.528 58.200 -0.054 0.000 0.945 94 S CB 2.189 65.408 63.200 0.030 0.000 1.077 94 S HN 0.674 nan 8.310 nan 0.000 0.485 95 A N 1.562 124.369 122.820 -0.022 0.000 2.437 95 A HA 0.730 5.048 4.320 -0.003 0.000 0.293 95 A C -1.029 176.594 177.584 0.065 0.000 1.038 95 A CA -0.729 51.311 52.037 0.005 0.000 0.708 95 A CB 1.176 20.173 19.000 -0.005 0.000 1.251 95 A HN 0.834 nan 8.150 nan 0.000 0.409 96 E N 1.256 121.501 120.200 0.074 0.000 2.199 96 E HA 0.541 4.889 4.350 -0.003 0.000 0.265 96 E C -1.257 175.407 176.600 0.106 0.000 0.882 96 E CA -0.789 55.661 56.400 0.082 0.000 0.759 96 E CB 2.595 32.334 29.700 0.064 0.000 1.148 96 E HN 0.353 nan 8.360 nan 0.000 0.412 97 V N 2.653 122.636 119.914 0.116 0.000 2.448 97 V HA 0.208 4.326 4.120 -0.003 0.000 0.295 97 V C -0.802 175.381 176.094 0.148 0.000 1.025 97 V CA -0.804 61.575 62.300 0.131 0.000 0.859 97 V CB 1.341 33.239 31.823 0.125 0.000 0.988 97 V HN 0.646 nan 8.190 nan 0.000 0.431 98 H N 5.122 124.221 119.070 0.049 0.000 2.551 98 H HA 0.557 5.111 4.556 -0.004 0.000 0.321 98 H C -0.752 174.592 175.328 0.026 0.000 1.028 98 H CA -0.598 55.467 56.048 0.028 0.000 1.215 98 H CB 0.890 30.661 29.762 0.016 0.000 1.414 98 H HN 0.582 nan 8.280 nan 0.000 0.480 99 L N 6.686 127.648 121.223 -0.434 0.000 2.360 99 L HA 0.206 4.544 4.340 -0.003 0.000 0.276 99 L C 0.265 176.702 176.870 -0.722 0.000 1.121 99 L CA -0.206 54.375 54.840 -0.431 0.000 0.845 99 L CB 0.468 42.261 42.059 -0.443 0.000 1.143 99 L HN 0.601 nan 8.230 nan 0.000 0.452 100 I N 3.571 123.913 120.570 -0.380 0.000 2.474 100 I HA 0.014 4.182 4.170 -0.003 0.000 0.287 100 I C 0.730 176.797 176.117 -0.084 0.000 1.048 100 I CA -0.084 61.083 61.300 -0.222 0.000 1.383 100 I CB 0.496 38.477 38.000 -0.031 0.000 1.412 100 I HN 0.737 nan 8.210 nan 0.000 0.531 101 E N 3.018 123.193 120.200 -0.041 0.000 2.360 101 E HA -0.234 4.114 4.350 -0.003 0.000 0.238 101 E C -0.134 176.448 176.600 -0.029 0.000 1.186 101 E CA 0.303 56.708 56.400 0.008 0.000 0.719 101 E CB -0.712 29.026 29.700 0.064 0.000 1.236 101 E HN 0.382 nan 8.360 nan 0.000 0.386 102 R N 1.462 121.834 120.500 -0.213 0.000 2.494 102 R HA 0.315 4.654 4.340 -0.003 0.000 0.305 102 R C -0.854 175.313 176.300 -0.221 0.000 0.959 102 R CA -0.231 55.603 56.100 -0.443 0.000 0.864 102 R CB 1.111 30.763 30.300 -1.080 0.000 1.159 102 R HN 0.145 nan 8.270 nan 0.000 0.446 103 Q N 1.783 121.505 119.800 -0.130 0.000 2.353 103 Q HA 0.701 5.039 4.340 -0.003 0.000 0.268 103 Q C -0.453 175.527 176.000 -0.033 0.000 1.045 103 Q CA -0.989 54.783 55.803 -0.051 0.000 0.811 103 Q CB 2.635 31.367 28.738 -0.009 0.000 1.305 103 Q HN 0.947 nan 8.270 nan 0.000 0.447 104 G N 1.086 109.882 108.800 -0.007 0.000 2.356 104 G HA2 0.019 3.977 3.960 -0.003 0.000 0.300 104 G HA3 0.019 3.977 3.960 -0.003 0.000 0.300 104 G C -1.312 173.613 174.900 0.041 0.000 1.331 104 G CA -0.900 44.212 45.100 0.020 0.000 0.905 104 G HN 0.374 nan 8.290 nan 0.000 0.587 105 E N 0.245 120.480 120.200 0.058 0.000 2.397 105 E HA 0.255 4.603 4.350 -0.003 0.000 0.254 105 E C 0.002 176.647 176.600 0.076 0.000 1.231 105 E CA -0.290 56.145 56.400 0.057 0.000 0.954 105 E CB 0.421 30.157 29.700 0.060 0.000 1.024 105 E HN 0.450 nan 8.360 nan 0.000 0.481 106 D N 0.153 120.549 120.400 -0.007 0.000 2.362 106 D HA 0.059 4.697 4.640 -0.003 0.000 0.238 106 D C 0.315 176.566 176.300 -0.082 0.000 1.212 106 D CA 0.362 54.234 54.000 -0.214 0.000 0.902 106 D CB 0.183 40.906 40.800 -0.128 0.000 1.180 106 D HN 0.349 nan 8.370 nan 0.000 0.445 107 F N -2.050 117.765 119.950 -0.226 0.000 2.605 107 F HA 0.311 4.836 4.527 -0.004 0.000 0.391 107 F C -0.565 175.157 175.800 -0.131 0.000 1.429 107 F CA -1.219 56.702 58.000 -0.132 0.000 1.138 107 F CB -0.894 38.032 39.000 -0.123 0.000 1.198 107 F HN 0.050 nan 8.300 nan 0.000 0.516 108 Y N 1.696 121.935 120.300 -0.101 0.000 2.683 108 Y HA 0.180 4.728 4.550 -0.003 0.000 0.340 108 Y C 1.248 177.173 175.900 0.042 0.000 1.245 108 Y CA 0.882 58.933 58.100 -0.082 0.000 1.485 108 Y CB 0.404 38.798 38.460 -0.109 0.000 1.328 108 Y HN 0.365 nan 8.280 nan 0.000 0.603 109 E N -1.623 118.713 120.200 0.228 0.000 3.975 109 E HA -0.234 4.114 4.350 -0.003 0.000 0.342 109 E C -0.440 176.238 176.600 0.130 0.000 0.677 109 E CA 1.217 57.713 56.400 0.161 0.000 1.238 109 E CB -1.081 28.705 29.700 0.143 0.000 1.665 109 E HN 0.631 nan 8.360 nan 0.000 0.429 110 E N -0.142 120.147 120.200 0.149 0.000 2.374 110 E HA 0.269 4.617 4.350 -0.003 0.000 0.260 110 E C 0.343 177.002 176.600 0.099 0.000 1.101 110 E CA -0.546 55.926 56.400 0.120 0.000 0.907 110 E CB 0.644 30.434 29.700 0.151 0.000 1.014 110 E HN -0.019 nan 8.360 nan 0.000 0.427 111 I N 2.077 122.679 120.570 0.054 0.000 2.325 111 I HA 0.159 4.327 4.170 -0.003 0.000 0.291 111 I C 0.351 176.470 176.117 0.002 0.000 1.019 111 I CA 0.249 61.572 61.300 0.039 0.000 1.302 111 I CB 0.557 38.570 38.000 0.020 0.000 1.401 111 I HN 0.279 nan 8.210 nan 0.000 0.485 112 M N 6.829 126.441 119.600 0.019 0.000 2.205 112 M HA 0.490 4.968 4.480 -0.003 0.000 0.344 112 M C -0.744 175.523 176.300 -0.054 0.000 1.085 112 M CA -0.486 54.797 55.300 -0.028 0.000 1.001 112 M CB 0.816 33.426 32.600 0.017 0.000 1.626 112 M HN 0.472 nan 8.290 nan 0.000 0.442 113 R N 3.428 123.875 120.500 -0.090 0.000 2.346 113 R HA 0.696 5.034 4.340 -0.003 0.000 0.311 113 R C -1.318 175.032 176.300 0.084 0.000 0.983 113 R CA -0.685 55.357 56.100 -0.096 0.000 0.880 113 R CB 1.870 31.974 30.300 -0.326 0.000 1.100 113 R HN 0.525 nan 8.270 nan 0.000 0.453 114 V N 4.486 124.355 119.914 -0.074 0.000 2.823 114 V HA 0.542 4.660 4.120 -0.003 0.000 0.312 114 V C -0.112 175.995 176.094 0.021 0.000 1.072 114 V CA -0.799 61.424 62.300 -0.127 0.000 0.937 114 V CB 2.410 33.779 31.823 -0.756 0.000 1.013 114 V HN 0.652 nan 8.190 nan 0.000 0.430 115 I N 3.360 124.040 120.570 0.184 0.000 2.517 115 I HA 0.320 4.488 4.170 -0.003 0.000 0.280 115 I C -0.621 175.537 176.117 0.067 0.000 1.061 115 I CA -0.626 60.731 61.300 0.096 0.000 1.091 115 I CB 1.939 39.989 38.000 0.083 0.000 1.205 115 I HN 0.302 nan 8.210 nan 0.000 0.459 116 V N 6.881 126.828 119.914 0.055 0.000 2.508 116 V HA 0.170 4.288 4.120 -0.003 0.000 0.281 116 V C 0.965 177.012 176.094 -0.078 0.000 1.041 116 V CA 0.050 62.363 62.300 0.022 0.000 1.016 116 V CB 1.467 33.372 31.823 0.137 0.000 0.984 116 V HN 0.671 nan 8.190 nan 0.000 0.478 117 L N 3.621 124.599 121.223 -0.407 0.000 2.701 117 L HA 0.553 4.891 4.340 -0.003 0.000 0.238 117 L C 0.925 177.118 176.870 -1.129 0.000 1.106 117 L CA 0.551 55.053 54.840 -0.563 0.000 0.898 117 L CB 0.583 42.473 42.059 -0.281 0.000 1.188 117 L HN 0.858 nan 8.230 nan 0.000 0.508 118 G N -1.532 106.248 108.800 -1.701 0.000 2.466 118 G HA2 0.249 4.207 3.960 -0.003 0.000 0.291 118 G HA3 0.249 4.207 3.960 -0.003 0.000 0.291 118 G C -2.529 171.925 174.900 -0.743 0.000 1.460 118 G CA -0.457 43.695 45.100 -1.580 0.000 0.791 118 G HN -0.248 nan 8.290 nan 0.000 0.505 119 Y N 0.699 120.788 120.300 -0.352 0.000 2.330 119 Y HA 0.678 5.229 4.550 0.002 0.000 0.336 119 Y C 0.979 176.858 175.900 -0.034 0.000 1.036 119 Y CA -0.800 57.112 58.100 -0.314 0.000 1.125 119 Y CB 1.258 39.534 38.460 -0.306 0.000 1.194 119 Y HN 0.386 nan 8.280 nan 0.000 0.469 120 I N 4.177 124.425 120.570 -0.536 0.000 2.681 120 I HA 0.149 4.317 4.170 -0.003 0.000 0.247 120 I C -0.013 175.778 176.117 -0.544 0.000 1.091 120 I CA 0.274 61.362 61.300 -0.352 0.000 1.442 120 I CB 0.216 38.092 38.000 -0.208 0.000 1.219 120 I HN 0.574 nan 8.210 nan 0.000 0.451 121 R N 0.718 120.678 120.500 -0.901 0.000 2.709 121 R HA 0.413 4.751 4.340 -0.003 0.000 0.270 121 R C -3.171 172.858 176.300 -0.451 0.000 1.038 121 R CA -1.414 54.360 56.100 -0.544 0.000 0.872 121 R CB 1.098 31.260 30.300 -0.230 0.000 1.259 121 R HN -0.268 nan 8.270 nan 0.000 0.473 122 P HA 0.114 nan 4.420 nan 0.000 0.278 122 P C -0.900 176.424 177.300 0.041 0.000 1.266 122 P CA -0.360 62.819 63.100 0.133 0.000 0.807 122 P CB 0.588 32.406 31.700 0.197 0.000 1.094 123 E N 0.126 120.369 120.200 0.072 0.000 2.608 123 E HA 0.016 4.364 4.350 -0.003 0.000 0.259 123 E C -0.281 176.345 176.600 0.044 0.000 0.951 123 E CA 0.412 56.843 56.400 0.051 0.000 0.945 123 E CB -0.104 29.642 29.700 0.076 0.000 0.916 123 E HN 0.318 nan 8.360 nan 0.000 0.477 124 L N 3.303 124.543 121.223 0.028 0.000 2.309 124 L HA 0.181 4.519 4.340 -0.003 0.000 0.282 124 L C 0.302 177.213 176.870 0.067 0.000 1.036 124 L CA -0.944 53.917 54.840 0.035 0.000 0.806 124 L CB 1.218 43.284 42.059 0.012 0.000 1.220 124 L HN 0.527 nan 8.230 nan 0.000 0.429 125 N N 3.030 121.771 118.700 0.069 0.000 2.381 125 N HA -0.182 4.556 4.740 -0.003 0.000 0.288 125 N C -0.486 175.108 175.510 0.139 0.000 1.346 125 N CA 0.399 53.500 53.050 0.086 0.000 0.970 125 N CB -0.138 38.381 38.487 0.054 0.000 1.351 125 N HN 0.384 nan 8.380 nan 0.000 0.488 126 Y N 3.188 123.488 120.300 0.000 0.000 2.713 126 Y HA 0.174 4.722 4.550 -0.004 0.000 0.341 126 Y C -0.158 175.739 175.900 -0.005 0.000 1.167 126 Y CA -0.723 57.374 58.100 -0.005 0.000 1.503 126 Y CB 0.148 38.606 38.460 -0.004 0.000 1.199 126 Y HN 0.630 nan 8.280 nan 0.000 0.525 127 A N 5.768 128.666 122.820 0.130 0.000 2.943 127 A HA 0.607 4.925 4.320 -0.003 0.000 0.327 127 A C -0.033 177.533 177.584 -0.030 0.000 1.141 127 A CA 0.117 52.112 52.037 -0.070 0.000 0.773 127 A CB -0.037 18.954 19.000 -0.015 0.000 1.143 127 A HN 1.424 nan 8.150 nan 0.000 0.463 128 G N 0.303 109.015 108.800 -0.146 0.000 3.233 128 G HA2 0.142 4.100 3.960 -0.003 0.000 0.686 128 G HA3 0.142 4.100 3.960 -0.003 0.000 0.686 128 G C 0.118 175.182 174.900 0.273 0.000 1.153 128 G CA -0.180 44.926 45.100 0.010 0.000 0.853 128 G HN 1.445 nan 8.290 nan 0.000 0.582 129 L N 1.397 122.766 121.223 0.243 0.000 2.187 129 L HA 0.044 4.383 4.340 -0.003 0.000 0.213 129 L C 2.095 179.037 176.870 0.120 0.000 1.100 129 L CA 3.091 58.096 54.840 0.276 0.000 0.765 129 L CB -0.305 41.848 42.059 0.157 0.000 0.904 129 L HN 0.716 nan 8.230 nan 0.000 0.437 130 D N -1.114 119.337 120.400 0.086 0.000 2.103 130 D HA -0.190 4.448 4.640 -0.003 0.000 0.199 130 D C 2.064 178.377 176.300 0.022 0.000 0.978 130 D CA 1.196 55.217 54.000 0.035 0.000 0.829 130 D CB -0.121 40.698 40.800 0.031 0.000 0.981 130 D HN 0.259 nan 8.370 nan 0.000 0.464 131 K N 0.378 120.811 120.400 0.056 0.000 2.097 131 K HA -0.138 4.180 4.320 -0.003 0.000 0.206 131 K C 1.993 178.595 176.600 0.003 0.000 1.049 131 K CA 0.582 56.893 56.287 0.040 0.000 0.933 131 K CB -0.105 32.437 32.500 0.069 0.000 0.717 131 K HN 0.035 nan 8.250 nan 0.000 0.442 132 L N 1.734 122.963 121.223 0.011 0.000 1.989 132 L HA -0.167 4.171 4.340 -0.003 0.000 0.211 132 L C 1.989 178.738 176.870 -0.202 0.000 1.071 132 L CA 1.656 56.404 54.840 -0.153 0.000 0.749 132 L CB -0.374 41.438 42.059 -0.413 0.000 0.890 132 L HN 0.228 nan 8.230 nan 0.000 0.431 133 I N -0.509 119.938 120.570 -0.205 0.000 2.264 133 I HA -0.304 3.864 4.170 -0.003 0.000 0.248 133 I C 2.552 178.422 176.117 -0.413 0.000 1.111 133 I CA 1.683 62.771 61.300 -0.353 0.000 1.382 133 I CB -0.420 37.411 38.000 -0.282 0.000 1.060 133 I HN 0.499 nan 8.210 nan 0.000 0.418 134 E N 1.182 121.277 120.200 -0.175 0.000 2.051 134 E HA -0.271 4.077 4.350 -0.003 0.000 0.192 134 E C 1.663 178.229 176.600 -0.057 0.000 0.991 134 E CA 1.690 58.055 56.400 -0.060 0.000 0.799 134 E CB 0.029 29.724 29.700 -0.009 0.000 0.748 134 E HN 0.393 nan 8.360 nan 0.000 0.449 135 D N 0.576 120.929 120.400 -0.079 0.000 2.123 135 D HA -0.159 4.479 4.640 -0.003 0.000 0.196 135 D C 2.105 178.356 176.300 -0.080 0.000 0.992 135 D CA 1.079 55.038 54.000 -0.068 0.000 0.833 135 D CB -0.222 40.536 40.800 -0.071 0.000 0.954 135 D HN 0.336 nan 8.370 nan 0.000 0.455 136 I N 0.216 120.701 120.570 -0.140 0.000 2.226 136 I HA -0.254 3.914 4.170 -0.003 0.000 0.245 136 I C 2.195 178.294 176.117 -0.031 0.000 1.100 136 I CA 1.133 62.355 61.300 -0.131 0.000 1.374 136 I CB -0.334 37.529 38.000 -0.227 0.000 1.057 136 I HN 0.123 nan 8.210 nan 0.000 0.413 137 H N -0.223 118.813 119.070 -0.058 0.000 2.387 137 H HA -0.137 4.417 4.556 -0.003 0.000 0.299 137 H C 2.346 177.649 175.328 -0.042 0.000 1.090 137 H CA 1.526 57.548 56.048 -0.042 0.000 1.332 137 H CB 0.025 29.765 29.762 -0.037 0.000 1.386 137 H HN 0.262 nan 8.280 nan 0.000 0.516 138 T N 0.427 115.026 114.554 0.075 0.000 2.746 138 T HA -0.145 4.203 4.350 -0.003 0.000 0.267 138 T C 1.375 176.059 174.700 -0.026 0.000 1.039 138 T CA 1.413 63.518 62.100 0.008 0.000 1.142 138 T CB -0.241 68.618 68.868 -0.015 0.000 0.866 138 T HN 0.382 nan 8.240 nan 0.000 0.444 139 D N 1.113 121.496 120.400 -0.028 0.000 2.104 139 D HA -0.056 4.582 4.640 -0.003 0.000 0.194 139 D C 2.067 178.346 176.300 -0.036 0.000 0.994 139 D CA 0.950 54.922 54.000 -0.046 0.000 0.830 139 D CB -0.421 40.362 40.800 -0.030 0.000 0.959 139 D HN 0.367 nan 8.370 nan 0.000 0.452 140 I N 0.439 121.020 120.570 0.018 0.000 2.226 140 I HA -0.236 3.932 4.170 -0.003 0.000 0.245 140 I C 2.657 178.759 176.117 -0.024 0.000 1.100 140 I CA 0.914 62.234 61.300 0.034 0.000 1.374 140 I CB -0.139 37.923 38.000 0.102 0.000 1.057 140 I HN -0.095 nan 8.210 nan 0.000 0.413 141 R N 0.440 120.921 120.500 -0.031 0.000 2.073 141 R HA -0.137 4.201 4.340 -0.003 0.000 0.234 141 R C 2.340 178.572 176.300 -0.115 0.000 1.134 141 R CA 1.481 57.545 56.100 -0.060 0.000 0.952 141 R CB -0.181 30.091 30.300 -0.046 0.000 0.850 141 R HN 0.156 nan 8.270 nan 0.000 0.433 142 V N 0.820 120.650 119.914 -0.140 0.000 2.343 142 V HA -0.260 3.858 4.120 -0.003 0.000 0.247 142 V C 2.410 178.280 176.094 -0.374 0.000 1.051 142 V CA 1.957 64.118 62.300 -0.231 0.000 1.036 142 V CB -0.751 30.939 31.823 -0.222 0.000 0.654 142 V HN 0.507 nan 8.190 nan 0.000 0.451 143 A N -0.163 122.463 122.820 -0.323 0.000 1.883 143 A HA -0.176 4.142 4.320 -0.003 0.000 0.217 143 A C 2.232 179.625 177.584 -0.318 0.000 1.186 143 A CA 1.927 53.722 52.037 -0.402 0.000 0.624 143 A CB -0.577 18.351 19.000 -0.121 0.000 0.822 143 A HN 0.494 nan 8.150 nan 0.000 0.444 144 L N -0.601 120.517 121.223 -0.175 0.000 2.017 144 L HA -0.254 4.084 4.340 -0.003 0.000 0.208 144 L C 2.426 179.212 176.870 -0.140 0.000 1.073 144 L CA 1.905 56.680 54.840 -0.108 0.000 0.745 144 L CB -0.776 41.250 42.059 -0.055 0.000 0.894 144 L HN 0.523 nan 8.230 nan 0.000 0.432 145 N N -0.696 117.897 118.700 -0.179 0.000 2.058 145 N HA -0.169 4.569 4.740 -0.003 0.000 0.191 145 N C 1.893 177.253 175.510 -0.250 0.000 1.037 145 N CA 1.487 54.431 53.050 -0.176 0.000 0.848 145 N CB -0.068 38.317 38.487 -0.169 0.000 1.021 145 N HN 0.157 nan 8.380 nan 0.000 0.422 146 S N 0.633 116.082 115.700 -0.419 0.000 2.400 146 S HA -0.055 4.413 4.470 -0.003 0.000 0.232 146 S C 1.634 175.885 174.600 -0.581 0.000 1.025 146 S CA 1.061 58.898 58.200 -0.605 0.000 0.993 146 S CB -0.083 62.470 63.200 -1.078 0.000 0.808 146 S HN 0.337 nan 8.310 nan 0.000 0.478 147 M N 0.529 119.922 119.600 -0.344 0.000 2.495 147 M HA 0.126 4.604 4.480 -0.003 0.000 0.237 147 M C 0.695 177.032 176.300 0.062 0.000 1.131 147 M CA 0.315 55.573 55.300 -0.070 0.000 1.032 147 M CB -0.088 32.522 32.600 0.017 0.000 1.513 147 M HN 0.031 nan 8.290 nan 0.000 0.488 148 D N 1.204 121.590 120.400 -0.024 0.000 2.338 148 D HA 0.033 4.671 4.640 -0.003 0.000 0.239 148 D C 0.027 176.362 176.300 0.058 0.000 1.095 148 D CA 0.363 54.380 54.000 0.028 0.000 0.888 148 D CB 0.379 41.170 40.800 -0.015 0.000 0.899 148 D HN 0.178 nan 8.370 nan 0.000 0.525 149 R N -0.161 120.395 120.500 0.092 0.000 2.346 149 R HA 0.267 4.605 4.340 -0.003 0.000 0.311 149 R C -1.714 174.735 176.300 0.249 0.000 0.983 149 R CA -1.763 54.429 56.100 0.154 0.000 0.880 149 R CB 1.202 31.598 30.300 0.160 0.000 1.100 149 R HN -0.081 nan 8.270 nan 0.000 0.453 150 P HA -0.354 nan 4.420 nan 0.000 0.219 150 P C 1.362 178.778 177.300 0.193 0.000 1.161 150 P CA 1.628 64.822 63.100 0.156 0.000 0.909 150 P CB 0.187 31.949 31.700 0.103 0.000 0.793 151 S N -2.639 113.192 115.700 0.219 0.000 2.383 151 S HA -0.220 4.248 4.470 -0.003 0.000 0.229 151 S C 1.823 176.580 174.600 0.263 0.000 1.030 151 S CA 1.328 59.635 58.200 0.179 0.000 1.002 151 S CB -0.904 62.371 63.200 0.125 0.000 0.829 151 S HN 0.066 nan 8.310 nan 0.000 0.467 152 Y N 1.804 122.282 120.300 0.297 0.000 2.201 152 Y HA 0.041 4.588 4.550 -0.004 0.000 0.292 152 Y C 3.132 179.344 175.900 0.521 0.000 1.119 152 Y CA 1.174 59.514 58.100 0.401 0.000 1.127 152 Y CB -0.965 37.663 38.460 0.280 0.000 1.019 152 Y HN 0.439 nan 8.280 nan 0.000 0.514 153 S N -1.121 114.908 115.700 0.550 0.000 2.440 153 S HA -0.236 4.233 4.470 -0.003 0.000 0.238 153 S C 2.159 176.909 174.600 0.250 0.000 1.010 153 S CA 1.230 59.695 58.200 0.441 0.000 0.972 153 S CB -0.866 62.495 63.200 0.268 0.000 0.774 153 S HN 0.373 nan 8.310 nan 0.000 0.501 154 S N 0.228 116.058 115.700 0.216 0.000 2.419 154 S HA -0.075 4.393 4.470 -0.003 0.000 0.233 154 S C 1.354 175.918 174.600 -0.060 0.000 1.016 154 S CA 0.762 58.975 58.200 0.021 0.000 0.974 154 S CB -0.648 62.512 63.200 -0.065 0.000 0.786 154 S HN 0.719 nan 8.310 nan 0.000 0.492 155 Y N 1.386 121.760 120.300 0.122 0.000 2.561 155 Y HA 0.194 4.743 4.550 -0.003 0.000 0.291 155 Y C 2.183 178.082 175.900 -0.002 0.000 1.141 155 Y CA 0.841 59.011 58.100 0.117 0.000 1.303 155 Y CB -0.137 38.491 38.460 0.280 0.000 1.015 155 Y HN 0.245 nan 8.280 nan 0.000 0.547 156 K N 0.870 121.100 120.400 -0.284 0.000 2.360 156 K HA -0.148 4.170 4.320 -0.003 0.000 0.201 156 K C 0.750 177.276 176.600 -0.123 0.000 1.046 156 K CA 1.146 57.059 56.287 -0.624 0.000 0.945 156 K CB 0.044 32.004 32.500 -0.900 0.000 0.750 156 K HN 0.110 nan 8.250 nan 0.000 0.464 157 K N 1.008 121.371 120.400 -0.060 0.000 2.498 157 K HA 0.089 4.407 4.320 -0.003 0.000 0.207 157 K C -0.707 175.893 176.600 0.000 0.000 1.033 157 K CA -0.198 56.075 56.287 -0.025 0.000 1.138 157 K CB 0.609 33.070 32.500 -0.065 0.000 0.860 157 K HN 0.146 nan 8.250 nan 0.000 0.490 158 D N 0.941 121.364 120.400 0.038 0.000 2.455 158 D HA -0.005 4.633 4.640 -0.003 0.000 0.241 158 D C -1.724 174.567 176.300 -0.014 0.000 1.138 158 D CA -1.508 52.463 54.000 -0.048 0.000 0.877 158 D CB 1.365 42.086 40.800 -0.132 0.000 1.187 158 D HN -0.063 nan 8.370 nan 0.000 0.451 159 P HA -0.103 nan 4.420 nan 0.000 0.221 159 P C 1.095 178.430 177.300 0.060 0.000 1.145 159 P CA 0.489 63.601 63.100 0.020 0.000 0.795 159 P CB -0.015 31.691 31.700 0.010 0.000 0.775 160 F N -0.764 119.094 119.950 -0.154 0.000 2.269 160 F HA -0.078 4.448 4.527 -0.002 0.000 0.301 160 F C 1.587 177.342 175.800 -0.075 0.000 1.082 160 F CA 1.114 59.012 58.000 -0.170 0.000 1.360 160 F CB -0.830 37.991 39.000 -0.298 0.000 1.041 160 F HN -0.119 nan 8.300 nan 0.000 0.512 161 F N -0.151 119.728 119.950 -0.118 0.000 2.780 161 F HA 0.024 4.549 4.527 -0.003 0.000 0.299 161 F C 1.154 176.835 175.800 -0.198 0.000 1.146 161 F CA -0.191 57.668 58.000 -0.234 0.000 1.428 161 F CB -0.048 38.873 39.000 -0.133 0.000 1.115 161 F HN -0.264 nan 8.300 nan 0.000 0.583 162 K N 0.000 120.419 120.400 0.032 0.000 2.780 162 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 162 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 162 K CB 0.000 32.501 32.500 0.002 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543