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 1uiw_1_H DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.125 176.094 0.052 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 1 V CB 0.000 31.823 31.823 0.000 0.000 1.184 2 H N 0.619 119.662 119.070 -0.045 0.000 3.680 2 H HA 0.421 4.978 4.556 0.002 0.000 0.204 2 H C -0.752 174.550 175.328 -0.044 0.000 1.738 2 H CA -0.339 55.685 56.048 -0.040 0.000 1.409 2 H CB -0.257 29.487 29.762 -0.030 0.000 1.730 2 H HN 0.267 nan 8.280 nan 0.000 0.684 3 L N 1.956 123.200 121.223 0.035 0.000 2.350 3 L HA 0.095 4.436 4.340 0.001 0.000 0.275 3 L C 1.155 177.990 176.870 -0.058 0.000 1.099 3 L CA -0.178 54.631 54.840 -0.051 0.000 0.808 3 L CB 1.481 43.500 42.059 -0.067 0.000 1.149 3 L HN 0.434 nan 8.230 nan 0.000 0.442 4 T N -0.377 114.120 114.554 -0.095 0.000 2.766 4 T HA 0.249 4.599 4.350 0.001 0.000 0.295 4 T C -1.883 172.786 174.700 -0.052 0.000 1.024 4 T CA -1.376 60.677 62.100 -0.077 0.000 1.018 4 T CB 0.776 69.592 68.868 -0.087 0.000 1.002 4 T HN 0.422 nan 8.240 nan 0.000 0.532 5 P HA -0.094 nan 4.420 nan 0.000 0.217 5 P C 1.627 178.905 177.300 -0.036 0.000 1.150 5 P CA 0.890 63.970 63.100 -0.033 0.000 0.832 5 P CB 0.033 31.719 31.700 -0.024 0.000 0.787 6 E N 0.612 120.789 120.200 -0.037 0.000 2.106 6 E HA -0.189 4.162 4.350 0.001 0.000 0.192 6 E C 1.759 178.334 176.600 -0.041 0.000 0.984 6 E CA 1.205 57.584 56.400 -0.034 0.000 0.806 6 E CB -1.034 28.647 29.700 -0.032 0.000 0.750 6 E HN 0.381 nan 8.360 nan 0.000 0.458 7 E N 1.272 121.439 120.200 -0.054 0.000 2.077 7 E HA -0.126 4.225 4.350 0.001 0.000 0.193 7 E C 2.134 178.685 176.600 -0.081 0.000 0.989 7 E CA 1.040 57.400 56.400 -0.068 0.000 0.800 7 E CB -0.030 29.622 29.700 -0.080 0.000 0.746 7 E HN 0.206 nan 8.360 nan 0.000 0.452 8 K N 0.484 120.838 120.400 -0.076 0.000 2.063 8 K HA -0.149 4.172 4.320 0.001 0.000 0.208 8 K C 2.454 179.019 176.600 -0.060 0.000 1.048 8 K CA 1.629 57.866 56.287 -0.082 0.000 0.928 8 K CB -0.120 32.340 32.500 -0.067 0.000 0.713 8 K HN 0.083 nan 8.250 nan 0.000 0.442 9 S N 0.535 116.212 115.700 -0.038 0.000 2.383 9 S HA -0.102 4.369 4.470 0.001 0.000 0.227 9 S C 2.205 176.805 174.600 -0.000 0.000 1.026 9 S CA 0.958 59.148 58.200 -0.017 0.000 0.981 9 S CB -0.210 62.982 63.200 -0.013 0.000 0.818 9 S HN 0.292 nan 8.310 nan 0.000 0.472 10 A N 1.441 124.257 122.820 -0.007 0.000 1.930 10 A HA 0.127 4.448 4.320 0.001 0.000 0.217 10 A C 2.406 180.035 177.584 0.074 0.000 1.175 10 A CA 1.442 53.491 52.037 0.021 0.000 0.627 10 A CB -1.060 17.943 19.000 0.004 0.000 0.815 10 A HN 0.440 nan 8.150 nan 0.000 0.443 11 V N -0.220 119.693 119.914 -0.001 0.000 2.261 11 V HA -0.239 3.881 4.120 0.001 0.000 0.246 11 V C 2.778 178.954 176.094 0.137 0.000 1.047 11 V CA 2.555 64.827 62.300 -0.046 0.000 1.015 11 V CB -1.243 30.365 31.823 -0.358 0.000 0.642 11 V HN 0.603 nan 8.190 nan 0.000 0.446 12 T N 0.344 114.938 114.554 0.066 0.000 2.708 12 T HA -0.182 4.168 4.350 0.001 0.000 0.266 12 T C 2.055 176.853 174.700 0.164 0.000 1.037 12 T CA 1.673 63.842 62.100 0.114 0.000 1.146 12 T CB -0.484 68.410 68.868 0.043 0.000 0.865 12 T HN 0.573 nan 8.240 nan 0.000 0.435 13 A N 1.131 124.018 122.820 0.113 0.000 1.883 13 A HA -0.045 4.276 4.320 0.001 0.000 0.217 13 A C 2.274 179.917 177.584 0.099 0.000 1.186 13 A CA 1.442 53.533 52.037 0.090 0.000 0.624 13 A CB -0.942 18.088 19.000 0.050 0.000 0.822 13 A HN 0.399 nan 8.150 nan 0.000 0.444 14 L N -1.381 119.912 121.223 0.116 0.000 2.017 14 L HA -0.142 4.198 4.340 0.001 0.000 0.208 14 L C 2.360 179.324 176.870 0.157 0.000 1.073 14 L CA 1.794 56.641 54.840 0.012 0.000 0.745 14 L CB -0.452 41.612 42.059 0.008 0.000 0.894 14 L HN 0.694 nan 8.230 nan 0.000 0.432 15 W N 0.148 121.543 121.300 0.158 0.000 2.374 15 W HA -0.128 4.533 4.660 0.000 0.000 0.288 15 W C 1.953 178.558 176.519 0.143 0.000 1.218 15 W CA 1.190 58.653 57.345 0.195 0.000 1.245 15 W CB -0.325 29.273 29.460 0.230 0.000 1.126 15 W HN 0.385 nan 8.180 nan 0.000 0.545 16 G N 0.617 109.545 108.800 0.213 0.000 2.479 16 G HA2 -0.279 3.682 3.960 0.001 0.000 0.220 16 G HA3 -0.279 3.682 3.960 0.001 0.000 0.220 16 G C 1.460 176.392 174.900 0.054 0.000 1.115 16 G CA 0.662 45.829 45.100 0.113 0.000 0.757 16 G HN 0.261 nan 8.290 nan 0.000 0.560 17 K N -0.383 120.064 120.400 0.079 0.000 2.374 17 K HA 0.227 4.548 4.320 0.001 0.000 0.196 17 K C -0.022 176.637 176.600 0.098 0.000 1.023 17 K CA -0.272 56.100 56.287 0.141 0.000 1.103 17 K CB 1.094 33.769 32.500 0.292 0.000 0.848 17 K HN 0.116 nan 8.250 nan 0.000 0.528 18 V N 2.883 122.732 119.914 -0.107 0.000 2.461 18 V HA 0.034 4.154 4.120 0.001 0.000 0.275 18 V C 0.164 176.043 176.094 -0.358 0.000 1.047 18 V CA -0.871 61.221 62.300 -0.347 0.000 0.955 18 V CB 1.028 32.353 31.823 -0.829 0.000 0.988 18 V HN 0.238 nan 8.190 nan 0.000 0.471 19 N N 4.679 123.195 118.700 -0.305 0.000 2.415 19 N HA 0.080 4.821 4.740 0.001 0.000 0.250 19 N C 0.820 176.186 175.510 -0.240 0.000 1.127 19 N CA 0.078 52.994 53.050 -0.223 0.000 0.945 19 N CB 1.574 39.957 38.487 -0.173 0.000 1.196 19 N HN 0.425 nan 8.380 nan 0.000 0.499 20 V N 3.244 123.042 119.914 -0.193 0.000 2.343 20 V HA -0.205 3.916 4.120 0.001 0.000 0.247 20 V C 1.565 177.628 176.094 -0.051 0.000 1.051 20 V CA 1.473 63.704 62.300 -0.114 0.000 1.036 20 V CB -0.352 31.494 31.823 0.040 0.000 0.654 20 V HN 0.541 nan 8.190 nan 0.000 0.451 21 D N 0.072 120.447 120.400 -0.042 0.000 2.104 21 D HA -0.175 4.466 4.640 0.001 0.000 0.194 21 D C 2.266 178.533 176.300 -0.056 0.000 0.994 21 D CA 1.536 55.517 54.000 -0.031 0.000 0.830 21 D CB -0.147 40.637 40.800 -0.027 0.000 0.959 21 D HN 0.566 nan 8.370 nan 0.000 0.452 22 E N -0.081 120.065 120.200 -0.090 0.000 2.046 22 E HA -0.080 4.270 4.350 0.001 0.000 0.190 22 E C 2.282 178.808 176.600 -0.122 0.000 0.982 22 E CA 0.502 56.839 56.400 -0.104 0.000 0.800 22 E CB 0.102 29.726 29.700 -0.126 0.000 0.756 22 E HN 0.047 nan 8.360 nan 0.000 0.449 23 V N 0.937 120.749 119.914 -0.170 0.000 2.490 23 V HA -0.178 3.942 4.120 0.001 0.000 0.250 23 V C 2.259 178.293 176.094 -0.099 0.000 1.061 23 V CA 1.875 64.069 62.300 -0.176 0.000 1.064 23 V CB -0.832 30.833 31.823 -0.262 0.000 0.670 23 V HN 0.408 nan 8.190 nan 0.000 0.461 24 G N 0.216 108.978 108.800 -0.063 0.000 2.421 24 G HA2 -0.152 3.808 3.960 0.001 0.000 0.216 24 G HA3 -0.152 3.808 3.960 0.001 0.000 0.216 24 G C 1.640 176.523 174.900 -0.028 0.000 1.171 24 G CA 0.899 45.983 45.100 -0.027 0.000 0.775 24 G HN 0.565 nan 8.290 nan 0.000 0.543 25 G N 0.560 109.341 108.800 -0.033 0.000 2.418 25 G HA2 -0.168 3.792 3.960 0.001 0.000 0.217 25 G HA3 -0.168 3.792 3.960 0.001 0.000 0.217 25 G C 1.600 176.479 174.900 -0.035 0.000 1.158 25 G CA 1.351 46.434 45.100 -0.028 0.000 0.771 25 G HN 0.506 nan 8.290 nan 0.000 0.545 26 E N 0.871 121.042 120.200 -0.049 0.000 2.051 26 E HA 0.006 4.357 4.350 0.001 0.000 0.192 26 E C 2.677 179.252 176.600 -0.043 0.000 0.991 26 E CA 1.563 57.934 56.400 -0.048 0.000 0.799 26 E CB -0.494 29.170 29.700 -0.059 0.000 0.748 26 E HN 0.293 nan 8.360 nan 0.000 0.449 27 A N 0.263 123.056 122.820 -0.046 0.000 1.898 27 A HA -0.096 4.224 4.320 0.001 0.000 0.216 27 A C 2.193 179.766 177.584 -0.018 0.000 1.181 27 A CA 1.401 53.416 52.037 -0.037 0.000 0.620 27 A CB -0.784 18.184 19.000 -0.053 0.000 0.819 27 A HN 0.380 nan 8.150 nan 0.000 0.442 28 L N 0.114 121.330 121.223 -0.013 0.000 2.056 28 L HA 0.002 4.342 4.340 0.001 0.000 0.207 28 L C 2.417 179.270 176.870 -0.028 0.000 1.078 28 L CA 2.237 57.075 54.840 -0.004 0.000 0.749 28 L CB -1.009 41.055 42.059 0.009 0.000 0.901 28 L HN 0.311 nan 8.230 nan 0.000 0.433 29 G N -0.902 107.879 108.800 -0.033 0.000 2.421 29 G HA2 -0.266 3.694 3.960 0.001 0.000 0.216 29 G HA3 -0.266 3.694 3.960 0.001 0.000 0.216 29 G C 1.767 176.640 174.900 -0.045 0.000 1.171 29 G CA 0.748 45.824 45.100 -0.040 0.000 0.775 29 G HN 0.367 nan 8.290 nan 0.000 0.543 30 R N -0.606 119.867 120.500 -0.044 0.000 2.096 30 R HA 0.001 4.341 4.340 0.001 0.000 0.235 30 R C 2.490 178.755 176.300 -0.058 0.000 1.127 30 R CA 0.989 57.052 56.100 -0.061 0.000 0.968 30 R CB -0.473 29.791 30.300 -0.060 0.000 0.861 30 R HN 0.377 nan 8.270 nan 0.000 0.440 31 L N 0.840 122.059 121.223 -0.007 0.000 2.012 31 L HA -0.192 4.149 4.340 0.001 0.000 0.210 31 L C 1.781 178.644 176.870 -0.012 0.000 1.073 31 L CA 1.760 56.630 54.840 0.050 0.000 0.748 31 L CB -0.347 41.755 42.059 0.071 0.000 0.891 31 L HN 0.062 nan 8.230 nan 0.000 0.431 32 L N -1.504 119.700 121.223 -0.032 0.000 2.275 32 L HA -0.099 4.241 4.340 0.001 0.000 0.215 32 L C 2.242 179.061 176.870 -0.086 0.000 1.119 32 L CA 0.966 55.779 54.840 -0.045 0.000 0.790 32 L CB -0.726 41.318 42.059 -0.026 0.000 0.919 32 L HN 0.112 nan 8.230 nan 0.000 0.443 33 V N -2.028 117.822 119.914 -0.105 0.000 2.379 33 V HA -0.117 4.004 4.120 0.001 0.000 0.243 33 V C 2.207 178.177 176.094 -0.206 0.000 1.035 33 V CA 1.050 63.276 62.300 -0.123 0.000 1.035 33 V CB 0.025 31.786 31.823 -0.104 0.000 0.673 33 V HN 0.170 nan 8.190 nan 0.000 0.457 34 V N -1.376 118.352 119.914 -0.310 0.000 2.488 34 V HA -0.086 4.035 4.120 0.001 0.000 0.246 34 V C 0.753 176.351 176.094 -0.826 0.000 1.046 34 V CA 1.254 63.217 62.300 -0.561 0.000 1.053 34 V CB -0.506 30.900 31.823 -0.695 0.000 0.679 34 V HN 0.610 nan 8.190 nan 0.000 0.458 35 Y N 0.520 120.566 120.300 -0.422 0.000 2.747 35 Y HA 0.386 4.936 4.550 0.001 0.000 0.362 35 Y C -1.671 173.657 175.900 -0.953 0.000 1.026 35 Y CA -2.893 54.603 58.100 -1.006 0.000 1.135 35 Y CB 0.339 38.182 38.460 -1.027 0.000 1.175 35 Y HN 0.156 nan 8.280 nan 0.000 0.643 36 P HA -0.171 nan 4.420 nan 0.000 0.225 36 P C 1.096 178.389 177.300 -0.012 0.000 1.148 36 P CA 1.271 64.291 63.100 -0.133 0.000 0.779 36 P CB -0.060 31.635 31.700 -0.007 0.000 0.780 37 W N 1.232 122.575 121.300 0.072 0.000 2.421 37 W HA -0.127 4.534 4.660 0.001 0.000 0.270 37 W C 1.654 178.186 176.519 0.022 0.000 1.233 37 W CA 1.539 58.900 57.345 0.027 0.000 1.226 37 W CB -2.513 26.958 29.460 0.018 0.000 1.121 37 W HN -0.046 nan 8.180 nan 0.000 0.579 38 T N -1.385 113.103 114.554 -0.111 0.000 3.007 38 T HA -0.189 4.162 4.350 0.001 0.000 0.270 38 T C 1.495 176.323 174.700 0.213 0.000 1.107 38 T CA 1.488 63.644 62.100 0.094 0.000 1.118 38 T CB -0.587 68.324 68.868 0.072 0.000 0.889 38 T HN 0.487 nan 8.240 nan 0.000 0.506 39 Q N 1.096 120.969 119.800 0.122 0.000 2.364 39 Q HA -0.111 4.230 4.340 0.001 0.000 0.209 39 Q C 2.509 178.527 176.000 0.029 0.000 0.977 39 Q CA 1.145 57.044 55.803 0.161 0.000 0.885 39 Q CB -0.369 28.421 28.738 0.086 0.000 0.941 39 Q HN 0.777 nan 8.270 nan 0.000 0.464 40 R N -0.008 120.394 120.500 -0.164 0.000 2.170 40 R HA -0.154 4.187 4.340 0.001 0.000 0.242 40 R C 0.946 176.906 176.300 -0.566 0.000 1.145 40 R CA 1.481 57.345 56.100 -0.393 0.000 0.984 40 R CB -0.420 29.564 30.300 -0.527 0.000 0.869 40 R HN 0.195 nan 8.270 nan 0.000 0.455 41 F N -0.308 119.415 119.950 -0.377 0.000 2.797 41 F HA 0.230 4.758 4.527 0.001 0.000 0.302 41 F C 0.389 175.560 175.800 -1.048 0.000 1.130 41 F CA 0.034 57.574 58.000 -0.767 0.000 1.387 41 F CB 0.306 38.659 39.000 -1.079 0.000 1.107 41 F HN -0.106 nan 8.300 nan 0.000 0.577 42 F N -0.542 119.285 119.950 -0.205 0.000 2.835 42 F HA 0.272 4.800 4.527 0.001 0.000 0.342 42 F C 1.353 177.004 175.800 -0.248 0.000 1.202 42 F CA -0.752 56.947 58.000 -0.501 0.000 1.240 42 F CB -0.272 38.310 39.000 -0.695 0.000 1.005 42 F HN -0.173 nan 8.300 nan 0.000 0.507 43 E N 0.048 120.227 120.200 -0.035 0.000 2.153 43 E HA -0.166 4.185 4.350 0.001 0.000 0.194 43 E C 2.132 178.793 176.600 0.102 0.000 0.988 43 E CA 1.489 57.908 56.400 0.031 0.000 0.811 43 E CB -0.317 29.381 29.700 -0.004 0.000 0.746 43 E HN 0.422 nan 8.360 nan 0.000 0.466 44 S N -0.094 115.689 115.700 0.137 0.000 2.603 44 S HA -0.018 4.453 4.470 0.001 0.000 0.229 44 S C 1.340 176.177 174.600 0.395 0.000 0.972 44 S CA 0.040 58.376 58.200 0.227 0.000 0.935 44 S CB -0.295 63.037 63.200 0.219 0.000 0.769 44 S HN 0.005 nan 8.310 nan 0.000 0.536 45 F N 2.480 122.487 119.950 0.096 0.000 2.797 45 F HA 0.417 4.944 4.527 0.001 0.000 0.302 45 F C 1.925 177.753 175.800 0.046 0.000 1.130 45 F CA -0.518 57.526 58.000 0.075 0.000 1.387 45 F CB -0.515 38.536 39.000 0.085 0.000 1.107 45 F HN 0.480 nan 8.300 nan 0.000 0.577 46 G N 0.138 109.066 108.800 0.214 0.000 2.488 46 G HA2 -0.269 3.692 3.960 0.001 0.000 0.237 46 G HA3 -0.269 3.692 3.960 0.001 0.000 0.237 46 G C -0.611 174.351 174.900 0.104 0.000 1.209 46 G CA -0.263 44.909 45.100 0.121 0.000 0.929 46 G HN 0.172 nan 8.290 nan 0.000 0.578 47 D N 1.289 121.732 120.400 0.071 0.000 2.358 47 D HA 0.432 5.072 4.640 0.001 0.000 0.258 47 D C 1.080 177.414 176.300 0.056 0.000 1.223 47 D CA 0.168 54.199 54.000 0.053 0.000 0.886 47 D CB 0.127 40.947 40.800 0.034 0.000 1.120 47 D HN 0.473 nan 8.370 nan 0.000 0.482 48 L N 3.050 124.305 121.223 0.054 0.000 3.288 48 L HA 0.104 4.445 4.340 0.001 0.000 0.293 48 L C 1.617 178.504 176.870 0.028 0.000 1.294 48 L CA -0.201 54.666 54.840 0.045 0.000 1.006 48 L CB 0.289 42.385 42.059 0.062 0.000 1.407 48 L HN 0.328 nan 8.230 nan 0.000 0.592 49 S N -1.800 113.913 115.700 0.022 0.000 2.501 49 S HA 0.053 4.524 4.470 0.001 0.000 0.220 49 S C 0.924 175.529 174.600 0.007 0.000 0.997 49 S CA 0.488 58.697 58.200 0.016 0.000 0.919 49 S CB -0.145 63.064 63.200 0.016 0.000 0.778 49 S HN 0.451 nan 8.310 nan 0.000 0.523 50 T N -2.995 111.561 114.554 0.003 0.000 2.883 50 T HA 0.593 4.943 4.350 0.001 0.000 0.296 50 T C -2.724 171.969 174.700 -0.012 0.000 1.117 50 T CA -1.700 60.397 62.100 -0.005 0.000 1.006 50 T CB 1.344 70.209 68.868 -0.005 0.000 1.191 50 T HN -0.248 nan 8.240 nan 0.000 0.508 51 P HA -0.083 nan 4.420 nan 0.000 0.215 51 P C 0.923 178.210 177.300 -0.022 0.000 1.157 51 P CA 1.192 64.275 63.100 -0.028 0.000 0.874 51 P CB -0.003 31.676 31.700 -0.035 0.000 0.790 52 D N -1.052 119.338 120.400 -0.017 0.000 2.178 52 D HA -0.074 4.567 4.640 0.001 0.000 0.202 52 D C 1.982 178.276 176.300 -0.010 0.000 0.974 52 D CA 1.351 55.343 54.000 -0.014 0.000 0.841 52 D CB -0.725 40.068 40.800 -0.012 0.000 0.953 52 D HN 0.069 nan 8.370 nan 0.000 0.478 53 A N 0.540 123.357 122.820 -0.005 0.000 1.933 53 A HA -0.121 4.199 4.320 0.001 0.000 0.218 53 A C 2.473 180.060 177.584 0.005 0.000 1.175 53 A CA 1.101 53.139 52.037 0.002 0.000 0.628 53 A CB -0.529 18.476 19.000 0.008 0.000 0.814 53 A HN 0.149 nan 8.150 nan 0.000 0.444 54 V N -0.247 119.666 119.914 -0.000 0.000 2.302 54 V HA -0.212 3.909 4.120 0.001 0.000 0.243 54 V C 2.635 178.723 176.094 -0.010 0.000 1.036 54 V CA 1.797 64.096 62.300 -0.001 0.000 1.020 54 V CB -0.624 31.191 31.823 -0.013 0.000 0.657 54 V HN 0.475 nan 8.190 nan 0.000 0.453 55 M N 0.683 120.272 119.600 -0.018 0.000 2.159 55 M HA -0.027 4.454 4.480 0.001 0.000 0.263 55 M C 2.072 178.360 176.300 -0.020 0.000 1.063 55 M CA 1.960 57.246 55.300 -0.022 0.000 1.110 55 M CB -1.524 31.061 32.600 -0.025 0.000 1.374 55 M HN 0.450 nan 8.290 nan 0.000 0.411 56 G N 0.030 108.820 108.800 -0.017 0.000 3.042 56 G HA2 -0.066 3.894 3.960 0.001 0.000 0.212 56 G HA3 -0.066 3.894 3.960 0.001 0.000 0.212 56 G C 0.559 175.448 174.900 -0.018 0.000 1.166 56 G CA -0.307 44.782 45.100 -0.018 0.000 0.767 56 G HN 0.406 nan 8.290 nan 0.000 0.546 57 N N 1.598 120.290 118.700 -0.013 0.000 2.434 57 N HA 0.048 4.789 4.740 0.001 0.000 0.268 57 N C -1.171 174.313 175.510 -0.043 0.000 1.256 57 N CA -1.190 51.851 53.050 -0.014 0.000 0.914 57 N CB 1.936 40.432 38.487 0.015 0.000 1.088 57 N HN -0.038 nan 8.380 nan 0.000 0.478 58 P HA -0.125 nan 4.420 nan 0.000 0.218 58 P C 0.667 177.885 177.300 -0.138 0.000 1.148 58 P CA 1.489 64.542 63.100 -0.078 0.000 0.822 58 P CB 0.368 32.028 31.700 -0.067 0.000 0.784 59 K N -0.606 119.655 120.400 -0.232 0.000 2.167 59 K HA -0.003 4.318 4.320 0.001 0.000 0.203 59 K C 2.065 178.379 176.600 -0.476 0.000 1.052 59 K CA 0.730 56.705 56.287 -0.520 0.000 0.956 59 K CB -0.540 31.421 32.500 -0.898 0.000 0.735 59 K HN -0.025 nan 8.250 nan 0.000 0.451 60 V N 2.049 121.870 119.914 -0.155 0.000 2.295 60 V HA -0.275 3.845 4.120 0.001 0.000 0.246 60 V C 2.032 178.132 176.094 0.011 0.000 1.049 60 V CA 1.769 64.089 62.300 0.033 0.000 1.024 60 V CB -0.370 31.472 31.823 0.032 0.000 0.648 60 V HN 0.277 nan 8.190 nan 0.000 0.447 61 K N 0.249 120.632 120.400 -0.029 0.000 2.032 61 K HA -0.153 4.168 4.320 0.001 0.000 0.209 61 K C 2.315 178.908 176.600 -0.011 0.000 1.048 61 K CA 1.565 57.839 56.287 -0.022 0.000 0.927 61 K CB -0.485 31.995 32.500 -0.034 0.000 0.712 61 K HN 0.474 nan 8.250 nan 0.000 0.441 62 A N 0.792 123.594 122.820 -0.029 0.000 1.902 62 A HA -0.231 4.089 4.320 0.001 0.000 0.217 62 A C 1.956 179.575 177.584 0.058 0.000 1.181 62 A CA 1.848 53.880 52.037 -0.007 0.000 0.623 62 A CB -0.753 18.221 19.000 -0.044 0.000 0.818 62 A HN 0.353 nan 8.150 nan 0.000 0.443 63 H N -0.417 118.654 119.070 0.001 0.000 2.389 63 H HA 0.008 4.564 4.556 0.001 0.000 0.299 63 H C 2.188 177.577 175.328 0.102 0.000 1.081 63 H CA 1.548 57.664 56.048 0.114 0.000 1.345 63 H CB -0.503 29.426 29.762 0.279 0.000 1.393 63 H HN 0.367 nan 8.280 nan 0.000 0.520 64 G N 0.384 109.217 108.800 0.054 0.000 2.450 64 G HA2 -0.270 3.691 3.960 0.001 0.000 0.220 64 G HA3 -0.270 3.691 3.960 0.001 0.000 0.220 64 G C 1.559 176.452 174.900 -0.012 0.000 1.130 64 G CA 0.831 45.932 45.100 0.002 0.000 0.760 64 G HN 0.402 nan 8.290 nan 0.000 0.557 65 K N 0.810 121.207 120.400 -0.005 0.000 2.057 65 K HA -0.108 4.213 4.320 0.001 0.000 0.207 65 K C 2.520 179.131 176.600 0.018 0.000 1.049 65 K CA 1.590 57.883 56.287 0.010 0.000 0.931 65 K CB -0.167 32.339 32.500 0.011 0.000 0.714 65 K HN 0.512 nan 8.250 nan 0.000 0.440 66 K N 0.831 121.220 120.400 -0.019 0.000 2.155 66 K HA -0.028 4.292 4.320 0.001 0.000 0.203 66 K C 1.942 178.546 176.600 0.007 0.000 1.052 66 K CA 0.975 57.259 56.287 -0.005 0.000 0.948 66 K CB -0.169 32.328 32.500 -0.005 0.000 0.728 66 K HN -0.138 nan 8.250 nan 0.000 0.448 67 V N 1.522 121.399 119.914 -0.062 0.000 2.270 67 V HA -0.208 3.912 4.120 0.001 0.000 0.245 67 V C 2.268 178.440 176.094 0.129 0.000 1.043 67 V CA 1.440 63.754 62.300 0.023 0.000 1.014 67 V CB -0.395 31.420 31.823 -0.013 0.000 0.645 67 V HN 0.275 nan 8.190 nan 0.000 0.447 68 L N 0.804 122.096 121.223 0.116 0.000 2.217 68 L HA 0.105 4.446 4.340 0.001 0.000 0.211 68 L C 2.302 179.361 176.870 0.314 0.000 1.107 68 L CA 1.826 56.794 54.840 0.214 0.000 0.783 68 L CB -1.023 41.126 42.059 0.150 0.000 0.919 68 L HN 0.296 nan 8.230 nan 0.000 0.442 69 G N -1.028 107.900 108.800 0.212 0.000 2.418 69 G HA2 -0.281 3.679 3.960 0.001 0.000 0.217 69 G HA3 -0.281 3.679 3.960 0.001 0.000 0.217 69 G C 1.623 176.654 174.900 0.218 0.000 1.158 69 G CA 0.735 45.958 45.100 0.205 0.000 0.771 69 G HN 0.531 nan 8.290 nan 0.000 0.545 70 A N 0.270 123.219 122.820 0.216 0.000 1.930 70 A HA 0.105 4.426 4.320 0.001 0.000 0.217 70 A C 2.156 179.942 177.584 0.336 0.000 1.175 70 A CA 1.471 53.647 52.037 0.231 0.000 0.627 70 A CB -0.540 18.609 19.000 0.248 0.000 0.815 70 A HN 0.393 nan 8.150 nan 0.000 0.443 71 F N 0.858 120.943 119.950 0.226 0.000 2.095 71 F HA -0.198 4.329 4.527 0.001 0.000 0.298 71 F C 2.747 178.608 175.800 0.101 0.000 1.104 71 F CA 1.995 60.112 58.000 0.194 0.000 1.232 71 F CB -0.375 38.692 39.000 0.111 0.000 0.987 71 F HN 0.245 nan 8.300 nan 0.000 0.475 72 S N -0.000 115.913 115.700 0.355 0.000 2.359 72 S HA -0.222 4.249 4.470 0.001 0.000 0.224 72 S C 1.806 176.429 174.600 0.038 0.000 1.035 72 S CA 1.847 60.184 58.200 0.228 0.000 1.018 72 S CB -0.658 62.893 63.200 0.584 0.000 0.876 72 S HN 0.500 nan 8.310 nan 0.000 0.448 73 D N 0.783 121.231 120.400 0.080 0.000 2.149 73 D HA -0.049 4.591 4.640 0.001 0.000 0.198 73 D C 2.026 178.303 176.300 -0.039 0.000 0.990 73 D CA 1.307 55.320 54.000 0.022 0.000 0.839 73 D CB -1.034 39.782 40.800 0.026 0.000 0.948 73 D HN 0.559 nan 8.370 nan 0.000 0.460 74 G N 0.435 109.181 108.800 -0.090 0.000 2.509 74 G HA2 -0.139 3.821 3.960 0.001 0.000 0.218 74 G HA3 -0.139 3.821 3.960 0.001 0.000 0.218 74 G C 1.622 176.419 174.900 -0.172 0.000 1.124 74 G CA -0.003 45.026 45.100 -0.118 0.000 0.776 74 G HN 0.272 nan 8.290 nan 0.000 0.547 75 L N 0.429 121.466 121.223 -0.311 0.000 2.456 75 L HA 0.034 4.375 4.340 0.001 0.000 0.224 75 L C 2.920 179.617 176.870 -0.288 0.000 1.148 75 L CA 0.597 55.213 54.840 -0.373 0.000 0.825 75 L CB -0.129 41.613 42.059 -0.528 0.000 0.937 75 L HN 0.293 nan 8.230 nan 0.000 0.450 76 A N -1.394 121.235 122.820 -0.318 0.000 2.238 76 A HA -0.025 4.296 4.320 0.001 0.000 0.208 76 A C 0.566 177.734 177.584 -0.694 0.000 1.177 76 A CA 0.374 52.123 52.037 -0.480 0.000 0.804 76 A CB -0.577 18.094 19.000 -0.549 0.000 0.823 76 A HN 0.522 nan 8.150 nan 0.000 0.482 77 H N -1.148 117.839 119.070 -0.139 0.000 2.676 77 H HA 0.261 4.818 4.556 0.001 0.000 0.238 77 H C 0.597 175.856 175.328 -0.114 0.000 1.276 77 H CA -0.616 55.357 56.048 -0.125 0.000 0.983 77 H CB 0.520 30.192 29.762 -0.150 0.000 2.000 77 H HN 0.138 nan 8.280 nan 0.000 0.584 78 L N 0.656 121.841 121.223 -0.063 0.000 2.265 78 L HA -0.115 4.225 4.340 0.001 0.000 0.215 78 L C 1.094 177.939 176.870 -0.041 0.000 1.117 78 L CA 1.513 56.311 54.840 -0.070 0.000 0.782 78 L CB -0.306 41.688 42.059 -0.107 0.000 0.914 78 L HN 0.508 nan 8.230 nan 0.000 0.441 79 D N -1.324 119.060 120.400 -0.027 0.000 2.340 79 D HA -0.030 4.611 4.640 0.001 0.000 0.220 79 D C 0.678 176.962 176.300 -0.026 0.000 1.039 79 D CA 0.353 54.336 54.000 -0.027 0.000 0.866 79 D CB 0.167 40.951 40.800 -0.026 0.000 0.913 79 D HN 0.209 nan 8.370 nan 0.000 0.523 80 N N 0.494 119.186 118.700 -0.013 0.000 2.664 80 N HA 0.124 4.864 4.740 0.001 0.000 0.287 80 N C 0.795 176.284 175.510 -0.034 0.000 1.869 80 N CA -0.061 52.969 53.050 -0.034 0.000 0.832 80 N CB 0.072 38.532 38.487 -0.046 0.000 1.293 80 N HN -0.095 nan 8.380 nan 0.000 0.498 81 L N 0.114 121.333 121.223 -0.008 0.000 2.093 81 L HA -0.039 4.302 4.340 0.001 0.000 0.208 81 L C 1.992 178.914 176.870 0.087 0.000 1.085 81 L CA 1.010 55.893 54.840 0.071 0.000 0.755 81 L CB -0.069 42.035 42.059 0.075 0.000 0.904 81 L HN 0.278 nan 8.230 nan 0.000 0.435 82 K N 0.063 120.451 120.400 -0.020 0.000 2.026 82 K HA -0.128 4.192 4.320 0.001 0.000 0.208 82 K C 2.147 178.742 176.600 -0.008 0.000 1.048 82 K CA 1.413 57.667 56.287 -0.054 0.000 0.929 82 K CB -0.507 31.844 32.500 -0.249 0.000 0.713 82 K HN 0.384 nan 8.250 nan 0.000 0.439 83 G N 0.445 109.216 108.800 -0.048 0.000 2.402 83 G HA2 -0.222 3.739 3.960 0.001 0.000 0.216 83 G HA3 -0.222 3.739 3.960 0.001 0.000 0.216 83 G C 1.476 176.303 174.900 -0.122 0.000 1.162 83 G CA 1.192 46.252 45.100 -0.066 0.000 0.777 83 G HN 0.204 nan 8.290 nan 0.000 0.539 84 T N 0.932 115.367 114.554 -0.197 0.000 2.699 84 T HA -0.112 4.239 4.350 0.001 0.000 0.268 84 T C 1.615 176.032 174.700 -0.472 0.000 1.036 84 T CA 1.085 62.938 62.100 -0.410 0.000 1.147 84 T CB -0.290 68.263 68.868 -0.525 0.000 0.862 84 T HN 0.245 nan 8.240 nan 0.000 0.446 85 F N 0.495 120.392 119.950 -0.088 0.000 2.660 85 F HA 0.528 5.056 4.527 0.001 0.000 0.302 85 F C 1.954 177.735 175.800 -0.032 0.000 1.103 85 F CA -0.640 57.315 58.000 -0.074 0.000 1.340 85 F CB -0.475 38.458 39.000 -0.112 0.000 1.048 85 F HN 0.081 nan 8.300 nan 0.000 0.551 86 A N 0.435 123.306 122.820 0.085 0.000 1.865 86 A HA -0.244 4.077 4.320 0.001 0.000 0.217 86 A C 2.415 180.044 177.584 0.076 0.000 1.191 86 A CA 2.640 54.730 52.037 0.088 0.000 0.623 86 A CB -1.296 17.735 19.000 0.052 0.000 0.826 86 A HN 0.397 nan 8.150 nan 0.000 0.444 87 T N -1.420 113.159 114.554 0.042 0.000 2.821 87 T HA -0.042 4.309 4.350 0.001 0.000 0.267 87 T C 1.813 176.566 174.700 0.088 0.000 1.046 87 T CA 1.401 63.527 62.100 0.043 0.000 1.139 87 T CB -0.528 68.349 68.868 0.014 0.000 0.871 87 T HN 0.275 nan 8.240 nan 0.000 0.454 88 L N 1.055 122.356 121.223 0.130 0.000 2.141 88 L HA -0.037 4.303 4.340 0.001 0.000 0.209 88 L C 3.176 180.204 176.870 0.263 0.000 1.094 88 L CA 1.146 56.123 54.840 0.228 0.000 0.763 88 L CB -0.611 41.604 42.059 0.261 0.000 0.908 88 L HN 0.358 nan 8.230 nan 0.000 0.437 89 S N -0.033 115.774 115.700 0.178 0.000 2.348 89 S HA -0.223 4.248 4.470 0.001 0.000 0.221 89 S C 1.833 176.498 174.600 0.108 0.000 1.033 89 S CA 1.597 59.918 58.200 0.201 0.000 1.010 89 S CB -0.089 63.239 63.200 0.214 0.000 0.891 89 S HN 0.438 nan 8.310 nan 0.000 0.442 90 E N 0.304 120.544 120.200 0.067 0.000 2.085 90 E HA -0.185 4.165 4.350 0.001 0.000 0.194 90 E C 2.100 178.684 176.600 -0.026 0.000 0.994 90 E CA 1.452 57.854 56.400 0.004 0.000 0.801 90 E CB -0.315 29.396 29.700 0.018 0.000 0.743 90 E HN 0.423 nan 8.360 nan 0.000 0.453 91 L N 0.428 121.668 121.223 0.029 0.000 2.017 91 L HA -0.196 4.145 4.340 0.001 0.000 0.208 91 L C 2.012 178.835 176.870 -0.077 0.000 1.073 91 L CA 1.981 56.809 54.840 -0.019 0.000 0.745 91 L CB -0.308 41.759 42.059 0.013 0.000 0.894 91 L HN 0.102 nan 8.230 nan 0.000 0.432 92 H N -2.265 116.800 119.070 -0.009 0.000 2.423 92 H HA -0.160 4.397 4.556 0.001 0.000 0.297 92 H C 2.318 177.580 175.328 -0.111 0.000 1.075 92 H CA 1.643 57.728 56.048 0.061 0.000 1.342 92 H CB -0.447 29.542 29.762 0.377 0.000 1.395 92 H HN 0.548 nan 8.280 nan 0.000 0.530 93 C N 0.296 119.377 119.300 -0.365 0.000 2.543 93 C HA -0.081 4.379 4.460 0.001 0.000 0.281 93 C C 2.188 176.960 174.990 -0.362 0.000 1.276 93 C CA 1.020 59.630 59.018 -0.681 0.000 1.700 93 C CB -0.415 26.650 27.740 -1.125 0.000 2.093 93 C HN 0.535 nan 8.230 nan 0.000 0.488 94 D N 0.226 120.462 120.400 -0.273 0.000 2.194 94 D HA -0.021 4.619 4.640 0.001 0.000 0.204 94 D C 2.198 178.293 176.300 -0.343 0.000 0.964 94 D CA 1.025 54.911 54.000 -0.191 0.000 0.846 94 D CB -0.218 40.555 40.800 -0.046 0.000 0.962 94 D HN 0.519 nan 8.370 nan 0.000 0.490 95 K N -0.173 119.997 120.400 -0.383 0.000 2.306 95 K HA 0.248 4.568 4.320 0.001 0.000 0.200 95 K C 2.116 178.443 176.600 -0.456 0.000 1.083 95 K CA 0.123 56.202 56.287 -0.347 0.000 0.959 95 K CB 0.208 32.610 32.500 -0.163 0.000 0.994 95 K HN 0.155 nan 8.250 nan 0.000 0.492 96 L N 0.566 121.545 121.223 -0.408 0.000 2.477 96 L HA 0.125 4.465 4.340 0.001 0.000 0.220 96 L C -0.267 176.527 176.870 -0.128 0.000 1.106 96 L CA 0.073 54.764 54.840 -0.249 0.000 0.851 96 L CB -0.494 41.409 42.059 -0.260 0.000 0.994 96 L HN 0.310 nan 8.230 nan 0.000 0.462 97 H N -0.516 118.570 119.070 0.026 0.000 2.677 97 H HA -0.104 4.452 4.556 0.001 0.000 0.321 97 H C -0.381 175.042 175.328 0.159 0.000 1.171 97 H CA 0.131 56.232 56.048 0.090 0.000 1.139 97 H CB -2.053 27.758 29.762 0.081 0.000 1.515 97 H HN 0.066 nan 8.280 nan 0.000 0.423 98 V N 1.631 121.626 119.914 0.136 0.000 2.348 98 V HA 0.035 4.155 4.120 0.001 0.000 0.270 98 V C 0.941 177.042 176.094 0.013 0.000 1.037 98 V CA -0.646 61.584 62.300 -0.117 0.000 0.872 98 V CB 1.717 33.340 31.823 -0.335 0.000 1.002 98 V HN 0.322 nan 8.190 nan 0.000 0.464 99 D N 8.128 128.549 120.400 0.035 0.000 2.531 99 D HA 0.028 4.669 4.640 0.001 0.000 0.239 99 D C -1.429 174.637 176.300 -0.390 0.000 1.144 99 D CA -1.414 52.545 54.000 -0.067 0.000 0.869 99 D CB 1.702 42.526 40.800 0.040 0.000 1.160 99 D HN 0.246 nan 8.370 nan 0.000 0.484 100 P HA -0.119 nan 4.420 nan 0.000 0.228 100 P C 0.947 177.997 177.300 -0.415 0.000 1.151 100 P CA 0.647 63.370 63.100 -0.629 0.000 0.770 100 P CB 0.257 31.693 31.700 -0.441 0.000 0.786 101 E N 0.889 120.931 120.200 -0.263 0.000 2.209 101 E HA -0.222 4.129 4.350 0.001 0.000 0.196 101 E C 1.502 177.998 176.600 -0.174 0.000 0.993 101 E CA 1.591 57.903 56.400 -0.147 0.000 0.819 101 E CB -1.105 28.555 29.700 -0.067 0.000 0.745 101 E HN 0.261 nan 8.360 nan 0.000 0.477 102 N N -0.964 117.560 118.700 -0.294 0.000 2.205 102 N HA -0.149 4.591 4.740 0.001 0.000 0.186 102 N C 1.151 176.536 175.510 -0.207 0.000 1.015 102 N CA 1.455 54.345 53.050 -0.266 0.000 0.862 102 N CB -0.240 38.043 38.487 -0.341 0.000 0.986 102 N HN 0.181 nan 8.380 nan 0.000 0.429 103 F N 0.937 120.844 119.950 -0.072 0.000 2.186 103 F HA 0.029 4.557 4.527 0.001 0.000 0.299 103 F C 2.158 177.920 175.800 -0.063 0.000 1.090 103 F CA 0.709 58.659 58.000 -0.083 0.000 1.307 103 F CB -0.483 38.440 39.000 -0.128 0.000 1.019 103 F HN -0.040 nan 8.300 nan 0.000 0.489 104 R N 0.282 120.828 120.500 0.077 0.000 2.075 104 R HA -0.063 4.277 4.340 0.001 0.000 0.232 104 R C 2.230 178.525 176.300 -0.008 0.000 1.126 104 R CA 1.196 57.316 56.100 0.033 0.000 0.963 104 R CB -0.782 29.521 30.300 0.004 0.000 0.858 104 R HN 0.301 nan 8.270 nan 0.000 0.435 105 L N 0.582 121.759 121.223 -0.076 0.000 2.046 105 L HA -0.200 4.140 4.340 0.001 0.000 0.208 105 L C 2.457 179.306 176.870 -0.035 0.000 1.077 105 L CA 0.817 55.560 54.840 -0.162 0.000 0.747 105 L CB -0.471 41.382 42.059 -0.344 0.000 0.896 105 L HN 0.173 nan 8.230 nan 0.000 0.432 106 L N 0.318 121.548 121.223 0.012 0.000 2.083 106 L HA -0.090 4.250 4.340 0.001 0.000 0.209 106 L C 2.365 179.251 176.870 0.026 0.000 1.083 106 L CA 2.046 56.911 54.840 0.041 0.000 0.752 106 L CB -1.022 41.080 42.059 0.071 0.000 0.899 106 L HN 0.150 nan 8.230 nan 0.000 0.433 107 G N -0.804 108.021 108.800 0.042 0.000 2.440 107 G HA2 -0.317 3.643 3.960 0.001 0.000 0.218 107 G HA3 -0.317 3.643 3.960 0.001 0.000 0.218 107 G C 1.445 176.386 174.900 0.068 0.000 1.154 107 G CA 0.893 46.025 45.100 0.054 0.000 0.767 107 G HN 0.447 nan 8.290 nan 0.000 0.552 108 N N 0.232 118.973 118.700 0.069 0.000 2.216 108 N HA -0.068 4.672 4.740 0.001 0.000 0.183 108 N C 2.359 177.922 175.510 0.088 0.000 1.017 108 N CA 0.934 54.037 53.050 0.089 0.000 0.861 108 N CB -0.434 38.106 38.487 0.088 0.000 0.986 108 N HN 0.194 nan 8.380 nan 0.000 0.428 109 V N 1.451 121.418 119.914 0.089 0.000 2.343 109 V HA -0.179 3.942 4.120 0.001 0.000 0.247 109 V C 2.363 178.462 176.094 0.008 0.000 1.051 109 V CA 1.040 63.379 62.300 0.064 0.000 1.036 109 V CB -0.568 31.304 31.823 0.081 0.000 0.654 109 V HN 0.201 nan 8.190 nan 0.000 0.451 110 L N 0.087 121.305 121.223 -0.009 0.000 2.042 110 L HA -0.128 4.213 4.340 0.001 0.000 0.210 110 L C 2.360 179.203 176.870 -0.045 0.000 1.076 110 L CA 1.848 56.659 54.840 -0.047 0.000 0.749 110 L CB -0.536 41.461 42.059 -0.103 0.000 0.893 110 L HN 0.127 nan 8.230 nan 0.000 0.432 111 V N -1.071 118.852 119.914 0.016 0.000 2.332 111 V HA -0.375 3.745 4.120 0.001 0.000 0.248 111 V C 2.641 178.670 176.094 -0.109 0.000 1.055 111 V CA 1.964 64.278 62.300 0.024 0.000 1.038 111 V CB -0.910 31.027 31.823 0.190 0.000 0.651 111 V HN 0.662 nan 8.190 nan 0.000 0.450 112 C N -0.715 118.563 119.300 -0.037 0.000 2.429 112 C HA -0.108 4.352 4.460 0.001 0.000 0.277 112 C C 2.749 177.685 174.990 -0.091 0.000 1.262 112 C CA 0.845 59.832 59.018 -0.051 0.000 1.733 112 C CB -0.882 26.848 27.740 -0.018 0.000 2.010 112 C HN 0.451 nan 8.230 nan 0.000 0.483 113 V N 0.943 120.803 119.914 -0.090 0.000 2.427 113 V HA -0.199 3.922 4.120 0.001 0.000 0.248 113 V C 2.305 178.322 176.094 -0.128 0.000 1.051 113 V CA 1.755 64.013 62.300 -0.070 0.000 1.048 113 V CB -0.573 31.206 31.823 -0.074 0.000 0.666 113 V HN 0.557 nan 8.190 nan 0.000 0.456 114 L N 0.065 121.129 121.223 -0.264 0.000 2.056 114 L HA -0.132 4.209 4.340 0.001 0.000 0.207 114 L C 2.763 179.349 176.870 -0.473 0.000 1.078 114 L CA 1.524 56.155 54.840 -0.349 0.000 0.749 114 L CB -0.866 40.856 42.059 -0.562 0.000 0.901 114 L HN 0.344 nan 8.230 nan 0.000 0.433 115 A N -0.434 121.942 122.820 -0.741 0.000 1.883 115 A HA -0.315 4.005 4.320 0.001 0.000 0.217 115 A C 2.173 179.745 177.584 -0.019 0.000 1.186 115 A CA 2.118 53.955 52.037 -0.334 0.000 0.624 115 A CB -0.875 18.059 19.000 -0.110 0.000 0.822 115 A HN 0.494 nan 8.150 nan 0.000 0.444 116 H N -1.216 117.782 119.070 -0.120 0.000 2.353 116 H HA -0.173 4.383 4.556 0.001 0.000 0.300 116 H C 2.017 177.291 175.328 -0.091 0.000 1.090 116 H CA 2.153 58.155 56.048 -0.078 0.000 1.327 116 H CB -0.444 29.272 29.762 -0.076 0.000 1.383 116 H HN 0.699 nan 8.280 nan 0.000 0.508 117 H N -1.082 117.819 119.070 -0.283 0.000 2.326 117 H HA -0.111 4.445 4.556 0.001 0.000 0.301 117 H C 1.255 176.298 175.328 -0.475 0.000 1.081 117 H CA 1.731 57.480 56.048 -0.499 0.000 1.334 117 H CB -0.113 29.247 29.762 -0.669 0.000 1.385 117 H HN 0.379 nan 8.280 nan 0.000 0.504 118 F N 0.163 120.064 119.950 -0.082 0.000 2.698 118 F HA 0.172 4.700 4.527 0.001 0.000 0.295 118 F C 1.974 177.765 175.800 -0.016 0.000 1.124 118 F CA 0.700 58.672 58.000 -0.046 0.000 1.426 118 F CB -0.046 39.006 39.000 0.087 0.000 1.120 118 F HN 0.414 nan 8.300 nan 0.000 0.583 119 G N 1.704 110.584 108.800 0.133 0.000 2.583 119 G HA2 -0.448 3.513 3.960 0.001 0.000 0.292 119 G HA3 -0.448 3.513 3.960 0.001 0.000 0.292 119 G C 1.381 176.384 174.900 0.171 0.000 1.203 119 G CA 0.627 45.794 45.100 0.112 0.000 0.987 119 G HN 0.425 nan 8.290 nan 0.000 0.554 120 K N 1.146 121.617 120.400 0.119 0.000 2.280 120 K HA -0.038 4.283 4.320 0.001 0.000 0.202 120 K C 2.069 178.741 176.600 0.120 0.000 1.047 120 K CA 2.059 58.410 56.287 0.108 0.000 0.942 120 K CB -0.125 32.416 32.500 0.067 0.000 0.739 120 K HN 0.652 nan 8.250 nan 0.000 0.457 121 E N 0.491 120.781 120.200 0.150 0.000 2.204 121 E HA -0.158 4.193 4.350 0.001 0.000 0.195 121 E C -0.161 176.528 176.600 0.149 0.000 0.990 121 E CA 0.365 56.845 56.400 0.132 0.000 0.821 121 E CB -0.046 29.745 29.700 0.152 0.000 0.750 121 E HN 0.360 nan 8.360 nan 0.000 0.477 122 F N 2.799 122.786 119.950 0.063 0.000 2.661 122 F HA 0.070 4.598 4.527 0.002 0.000 0.356 122 F C 0.187 176.016 175.800 0.047 0.000 1.244 122 F CA -0.164 57.863 58.000 0.045 0.000 1.290 122 F CB -0.494 38.563 39.000 0.095 0.000 1.677 122 F HN -0.160 nan 8.300 nan 0.000 0.649 123 T N 1.535 116.022 114.554 -0.112 0.000 2.802 123 T HA 0.169 4.520 4.350 0.001 0.000 0.305 123 T C -1.524 173.069 174.700 -0.178 0.000 1.053 123 T CA -1.394 60.651 62.100 -0.093 0.000 1.058 123 T CB 1.009 69.839 68.868 -0.063 0.000 0.988 123 T HN 0.161 nan 8.240 nan 0.000 0.539 124 P HA -0.019 nan 4.420 nan 0.000 0.216 124 P C -1.472 175.762 177.300 -0.111 0.000 1.153 124 P CA 1.196 64.243 63.100 -0.087 0.000 0.858 124 P CB -1.186 30.494 31.700 -0.032 0.000 0.789 125 P HA -0.074 nan 4.420 nan 0.000 0.219 125 P C 1.579 178.810 177.300 -0.115 0.000 1.150 125 P CA 0.901 63.949 63.100 -0.086 0.000 0.814 125 P CB -0.401 31.262 31.700 -0.062 0.000 0.787 126 V N 0.104 119.910 119.914 -0.180 0.000 2.358 126 V HA -0.260 3.860 4.120 0.001 0.000 0.246 126 V C 2.737 178.651 176.094 -0.299 0.000 1.047 126 V CA 1.855 64.032 62.300 -0.204 0.000 1.035 126 V CB -1.225 30.447 31.823 -0.253 0.000 0.658 126 V HN 0.188 nan 8.190 nan 0.000 0.452 127 Q N 0.232 119.681 119.800 -0.585 0.000 2.061 127 Q HA -0.251 4.090 4.340 0.001 0.000 0.204 127 Q C 2.260 178.239 176.000 -0.036 0.000 0.984 127 Q CA 2.246 57.800 55.803 -0.415 0.000 0.846 127 Q CB -0.317 28.258 28.738 -0.272 0.000 0.902 127 Q HN 0.611 nan 8.270 nan 0.000 0.421 128 A N 0.751 123.540 122.820 -0.052 0.000 1.940 128 A HA -0.152 4.169 4.320 0.001 0.000 0.219 128 A C 2.280 179.868 177.584 0.007 0.000 1.176 128 A CA 1.824 53.858 52.037 -0.005 0.000 0.631 128 A CB -0.983 18.002 19.000 -0.026 0.000 0.814 128 A HN 0.594 nan 8.150 nan 0.000 0.446 129 A N -1.559 121.254 122.820 -0.011 0.000 1.873 129 A HA -0.078 4.243 4.320 0.001 0.000 0.215 129 A C 2.079 179.632 177.584 -0.052 0.000 1.186 129 A CA 1.508 53.515 52.037 -0.049 0.000 0.616 129 A CB -0.815 18.134 19.000 -0.085 0.000 0.823 129 A HN 0.576 nan 8.150 nan 0.000 0.442 130 Y N 0.351 120.679 120.300 0.047 0.000 2.333 130 Y HA -0.196 4.354 4.550 0.000 0.000 0.290 130 Y C 2.823 178.806 175.900 0.138 0.000 1.144 130 Y CA 1.628 59.814 58.100 0.143 0.000 1.228 130 Y CB 0.007 38.646 38.460 0.298 0.000 0.985 130 Y HN 0.344 nan 8.280 nan 0.000 0.542 131 Q N 0.396 120.327 119.800 0.218 0.000 2.119 131 Q HA -0.175 4.165 4.340 0.001 0.000 0.201 131 Q C 2.020 178.075 176.000 0.091 0.000 0.972 131 Q CA 1.217 57.112 55.803 0.154 0.000 0.847 131 Q CB -0.273 28.536 28.738 0.118 0.000 0.903 131 Q HN 0.510 nan 8.270 nan 0.000 0.433 132 K N 0.158 120.585 120.400 0.046 0.000 2.063 132 K HA -0.118 4.203 4.320 0.001 0.000 0.208 132 K C 2.228 178.828 176.600 -0.001 0.000 1.048 132 K CA 1.394 57.688 56.287 0.011 0.000 0.928 132 K CB -0.136 32.353 32.500 -0.018 0.000 0.713 132 K HN -0.006 nan 8.250 nan 0.000 0.442 133 V N 1.326 121.227 119.914 -0.021 0.000 2.261 133 V HA -0.232 3.888 4.120 0.001 0.000 0.246 133 V C 2.399 178.519 176.094 0.044 0.000 1.047 133 V CA 1.999 64.270 62.300 -0.048 0.000 1.015 133 V CB -0.566 31.172 31.823 -0.142 0.000 0.642 133 V HN 0.269 nan 8.190 nan 0.000 0.446 134 V N -0.756 119.254 119.914 0.160 0.000 2.515 134 V HA -0.084 4.036 4.120 0.001 0.000 0.250 134 V C 2.456 178.606 176.094 0.094 0.000 1.058 134 V CA 1.787 64.205 62.300 0.198 0.000 1.064 134 V CB -1.280 30.676 31.823 0.223 0.000 0.675 134 V HN 0.378 nan 8.190 nan 0.000 0.461 135 A N 1.447 124.307 122.820 0.067 0.000 1.902 135 A HA 0.063 4.384 4.320 0.001 0.000 0.217 135 A C 2.396 179.982 177.584 0.003 0.000 1.181 135 A CA 1.951 54.010 52.037 0.037 0.000 0.623 135 A CB -1.495 17.527 19.000 0.037 0.000 0.818 135 A HN 0.704 nan 8.150 nan 0.000 0.443 136 G N -0.688 108.104 108.800 -0.013 0.000 2.408 136 G HA2 -0.073 3.888 3.960 0.001 0.000 0.217 136 G HA3 -0.073 3.888 3.960 0.001 0.000 0.217 136 G C 1.489 176.336 174.900 -0.088 0.000 1.150 136 G CA 1.200 46.275 45.100 -0.042 0.000 0.776 136 G HN 0.310 nan 8.290 nan 0.000 0.542 137 V N 1.465 121.301 119.914 -0.129 0.000 2.307 137 V HA -0.089 4.032 4.120 0.001 0.000 0.245 137 V C 3.313 179.208 176.094 -0.333 0.000 1.045 137 V CA 1.941 64.051 62.300 -0.316 0.000 1.024 137 V CB -0.779 30.857 31.823 -0.312 0.000 0.651 137 V HN 0.461 nan 8.190 nan 0.000 0.449 138 A N 0.532 123.265 122.820 -0.146 0.000 1.902 138 A HA -0.301 4.020 4.320 0.001 0.000 0.217 138 A C 2.063 179.618 177.584 -0.048 0.000 1.181 138 A CA 2.399 54.394 52.037 -0.069 0.000 0.623 138 A CB -0.897 18.137 19.000 0.056 0.000 0.818 138 A HN 0.639 nan 8.150 nan 0.000 0.443 139 N N 0.041 118.720 118.700 -0.035 0.000 2.120 139 N HA -0.072 4.668 4.740 0.001 0.000 0.188 139 N C 1.713 177.224 175.510 0.002 0.000 1.024 139 N CA 1.895 54.945 53.050 0.000 0.000 0.852 139 N CB -0.325 38.162 38.487 -0.001 0.000 1.003 139 N HN 0.354 nan 8.380 nan 0.000 0.424 140 A N 0.423 123.205 122.820 -0.063 0.000 1.902 140 A HA -0.037 4.284 4.320 0.001 0.000 0.217 140 A C 2.243 179.821 177.584 -0.009 0.000 1.181 140 A CA 1.005 53.026 52.037 -0.027 0.000 0.623 140 A CB -0.840 18.162 19.000 0.003 0.000 0.818 140 A HN 0.375 nan 8.150 nan 0.000 0.443 141 L N -0.864 120.225 121.223 -0.224 0.000 2.191 141 L HA -0.149 4.192 4.340 0.001 0.000 0.212 141 L C 2.817 179.706 176.870 0.032 0.000 1.103 141 L CA 0.854 55.500 54.840 -0.323 0.000 0.769 141 L CB -0.289 41.096 42.059 -1.124 0.000 0.908 141 L HN 0.442 nan 8.230 nan 0.000 0.438 142 A N -1.875 120.996 122.820 0.084 0.000 2.169 142 A HA -0.167 4.153 4.320 0.001 0.000 0.212 142 A C 2.139 179.882 177.584 0.265 0.000 1.153 142 A CA 0.524 52.623 52.037 0.103 0.000 0.756 142 A CB -0.712 18.293 19.000 0.007 0.000 0.813 142 A HN 0.443 nan 8.150 nan 0.000 0.471 143 H N 0.071 119.236 119.070 0.158 0.000 2.423 143 H HA 0.007 4.564 4.556 0.001 0.000 0.297 143 H C 0.649 176.084 175.328 0.178 0.000 1.075 143 H CA 1.205 57.334 56.048 0.135 0.000 1.342 143 H CB 0.283 30.095 29.762 0.082 0.000 1.395 143 H HN 0.196 nan 8.280 nan 0.000 0.530 144 K N 0.645 121.173 120.400 0.213 0.000 2.417 144 K HA 0.014 4.335 4.320 0.001 0.000 0.196 144 K C -0.407 176.325 176.600 0.219 0.000 1.023 144 K CA -0.217 56.148 56.287 0.131 0.000 1.122 144 K CB -0.395 32.174 32.500 0.114 0.000 0.850 144 K HN 0.204 nan 8.250 nan 0.000 0.521 145 Y N 1.865 122.239 120.300 0.123 0.000 2.578 145 Y HA -0.008 4.543 4.550 0.001 0.000 0.339 145 Y C 1.196 177.192 175.900 0.159 0.000 1.231 145 Y CA 0.355 58.536 58.100 0.135 0.000 1.461 145 Y CB 0.328 38.839 38.460 0.086 0.000 1.323 145 Y HN 0.321 nan 8.280 nan 0.000 0.590 146 H N 0.000 119.132 119.070 0.103 0.000 2.539 146 H HA 0.000 4.556 4.556 0.001 0.000 0.296 146 H CA 0.000 56.083 56.048 0.059 0.000 1.023 146 H CB 0.000 29.771 29.762 0.014 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496