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 1r1y_1_D 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 0.000 176.161 176.094 0.112 0.000 1.182 1 V CA 0.000 62.323 62.300 0.038 0.000 1.235 1 V CB 0.000 31.840 31.823 0.029 0.000 1.184 2 H N 1.061 120.107 119.070 -0.040 0.000 3.199 2 H HA -0.050 4.512 4.556 0.010 0.000 0.366 2 H C -1.519 173.783 175.328 -0.043 0.000 1.274 2 H CA 0.618 56.643 56.048 -0.038 0.000 1.239 2 H CB -1.214 28.530 29.762 -0.029 0.000 1.556 2 H HN 0.987 nan 8.280 nan 0.000 0.440 3 L N 2.433 123.558 121.223 -0.164 0.000 2.418 3 L HA 0.423 4.769 4.340 0.010 0.000 0.265 3 L C 1.477 178.170 176.870 -0.294 0.000 1.143 3 L CA 0.781 55.484 54.840 -0.228 0.000 0.809 3 L CB 1.031 42.996 42.059 -0.156 0.000 1.124 3 L HN 0.764 nan 8.230 nan 0.000 0.456 4 T N -0.813 113.577 114.554 -0.273 0.000 2.788 4 T HA 0.315 4.671 4.350 0.010 0.000 0.280 4 T C -1.927 172.703 174.700 -0.115 0.000 0.984 4 T CA -1.444 60.534 62.100 -0.203 0.000 0.972 4 T CB 0.833 69.607 68.868 -0.158 0.000 1.039 4 T HN 0.405 nan 8.240 nan 0.000 0.530 5 P HA 0.023 nan 4.420 nan 0.000 0.219 5 P C 1.440 178.707 177.300 -0.055 0.000 1.150 5 P CA 0.786 63.854 63.100 -0.054 0.000 0.814 5 P CB 0.085 31.765 31.700 -0.033 0.000 0.787 6 E N 0.131 120.297 120.200 -0.056 0.000 2.106 6 E HA -0.200 4.156 4.350 0.010 0.000 0.192 6 E C 1.727 178.291 176.600 -0.059 0.000 0.984 6 E CA 1.045 57.415 56.400 -0.049 0.000 0.806 6 E CB -0.153 29.521 29.700 -0.044 0.000 0.750 6 E HN 0.282 nan 8.360 nan 0.000 0.458 7 E N 0.272 120.423 120.200 -0.082 0.000 2.072 7 E HA -0.194 4.162 4.350 0.010 0.000 0.191 7 E C 2.111 178.643 176.600 -0.113 0.000 0.985 7 E CA 0.931 57.271 56.400 -0.100 0.000 0.801 7 E CB -0.004 29.621 29.700 -0.124 0.000 0.750 7 E HN 0.032 nan 8.360 nan 0.000 0.452 8 K N 0.675 121.010 120.400 -0.109 0.000 2.063 8 K HA -0.107 4.219 4.320 0.010 0.000 0.208 8 K C 2.290 178.843 176.600 -0.078 0.000 1.048 8 K CA 1.405 57.627 56.287 -0.109 0.000 0.928 8 K CB -0.055 32.391 32.500 -0.090 0.000 0.713 8 K HN -0.091 nan 8.250 nan 0.000 0.442 9 S N -0.034 115.635 115.700 -0.053 0.000 2.382 9 S HA -0.135 4.341 4.470 0.010 0.000 0.228 9 S C 1.960 176.557 174.600 -0.006 0.000 1.027 9 S CA 1.142 59.327 58.200 -0.025 0.000 0.991 9 S CB -0.268 62.921 63.200 -0.019 0.000 0.823 9 S HN 0.486 nan 8.310 nan 0.000 0.469 10 A N 0.950 123.763 122.820 -0.013 0.000 1.930 10 A HA -0.013 4.313 4.320 0.010 0.000 0.217 10 A C 2.315 179.947 177.584 0.080 0.000 1.175 10 A CA 1.280 53.332 52.037 0.026 0.000 0.627 10 A CB -0.779 18.225 19.000 0.007 0.000 0.815 10 A HN 0.338 nan 8.150 nan 0.000 0.443 11 V N -0.325 119.568 119.914 -0.035 0.000 2.270 11 V HA -0.219 3.907 4.120 0.010 0.000 0.245 11 V C 2.775 178.935 176.094 0.111 0.000 1.043 11 V CA 2.516 64.738 62.300 -0.129 0.000 1.014 11 V CB -1.198 30.373 31.823 -0.421 0.000 0.645 11 V HN 0.600 nan 8.190 nan 0.000 0.447 12 T N 0.406 114.988 114.554 0.047 0.000 2.746 12 T HA -0.163 4.193 4.350 0.010 0.000 0.267 12 T C 2.040 176.836 174.700 0.161 0.000 1.039 12 T CA 1.636 63.798 62.100 0.104 0.000 1.142 12 T CB -0.452 68.435 68.868 0.032 0.000 0.866 12 T HN 0.560 nan 8.240 nan 0.000 0.444 13 A N 1.034 123.921 122.820 0.111 0.000 1.902 13 A HA 0.006 4.332 4.320 0.010 0.000 0.217 13 A C 2.244 179.886 177.584 0.097 0.000 1.181 13 A CA 1.232 53.322 52.037 0.089 0.000 0.623 13 A CB -0.766 18.265 19.000 0.051 0.000 0.818 13 A HN 0.403 nan 8.150 nan 0.000 0.443 14 L N -1.438 119.873 121.223 0.146 0.000 2.056 14 L HA -0.073 4.273 4.340 0.010 0.000 0.207 14 L C 2.235 179.168 176.870 0.105 0.000 1.078 14 L CA 1.559 56.414 54.840 0.026 0.000 0.749 14 L CB -0.505 41.611 42.059 0.095 0.000 0.901 14 L HN 0.674 nan 8.230 nan 0.000 0.433 15 W N 0.220 121.601 121.300 0.135 0.000 2.421 15 W HA -0.105 4.561 4.660 0.009 0.000 0.270 15 W C 1.831 178.420 176.519 0.116 0.000 1.233 15 W CA 1.005 58.452 57.345 0.169 0.000 1.226 15 W CB -0.189 29.401 29.460 0.217 0.000 1.121 15 W HN 0.403 nan 8.180 nan 0.000 0.579 16 G N 0.437 109.336 108.800 0.166 0.000 2.509 16 G HA2 -0.242 3.724 3.960 0.010 0.000 0.218 16 G HA3 -0.242 3.724 3.960 0.010 0.000 0.218 16 G C 1.426 176.339 174.900 0.021 0.000 1.124 16 G CA 0.489 45.639 45.100 0.082 0.000 0.776 16 G HN 0.246 nan 8.290 nan 0.000 0.547 17 K N -0.312 120.099 120.400 0.019 0.000 2.358 17 K HA 0.243 4.569 4.320 0.010 0.000 0.197 17 K C 0.026 176.706 176.600 0.133 0.000 1.025 17 K CA -0.267 56.082 56.287 0.104 0.000 1.104 17 K CB 1.223 33.844 32.500 0.202 0.000 0.855 17 K HN 0.099 nan 8.250 nan 0.000 0.531 18 V N 2.920 122.774 119.914 -0.101 0.000 2.530 18 V HA 0.021 4.147 4.120 0.010 0.000 0.282 18 V C 0.210 176.111 176.094 -0.321 0.000 1.048 18 V CA -0.766 61.369 62.300 -0.275 0.000 0.997 18 V CB 1.101 32.403 31.823 -0.869 0.000 0.987 18 V HN 0.265 nan 8.190 nan 0.000 0.477 19 N N 4.674 123.211 118.700 -0.270 0.000 2.602 19 N HA 0.088 4.835 4.740 0.010 0.000 0.238 19 N C 0.898 176.274 175.510 -0.223 0.000 1.084 19 N CA -0.069 52.858 53.050 -0.205 0.000 0.952 19 N CB 1.514 39.890 38.487 -0.184 0.000 1.244 19 N HN 0.426 nan 8.380 nan 0.000 0.512 20 V N 3.002 122.801 119.914 -0.190 0.000 2.324 20 V HA -0.279 3.847 4.120 0.010 0.000 0.250 20 V C 1.627 177.695 176.094 -0.044 0.000 1.060 20 V CA 1.797 64.039 62.300 -0.097 0.000 1.042 20 V CB -0.321 31.539 31.823 0.060 0.000 0.650 20 V HN 0.569 nan 8.190 nan 0.000 0.450 21 D N -0.136 120.239 120.400 -0.041 0.000 2.092 21 D HA -0.177 4.469 4.640 0.010 0.000 0.193 21 D C 2.229 178.493 176.300 -0.060 0.000 0.994 21 D CA 1.625 55.606 54.000 -0.031 0.000 0.828 21 D CB -0.245 40.539 40.800 -0.026 0.000 0.963 21 D HN 0.588 nan 8.370 nan 0.000 0.450 22 E N 0.216 120.355 120.200 -0.101 0.000 2.047 22 E HA -0.089 4.267 4.350 0.010 0.000 0.191 22 E C 2.342 178.846 176.600 -0.160 0.000 0.987 22 E CA 0.489 56.811 56.400 -0.130 0.000 0.799 22 E CB 0.032 29.631 29.700 -0.168 0.000 0.752 22 E HN 0.021 nan 8.360 nan 0.000 0.449 23 V N 0.985 120.773 119.914 -0.210 0.000 2.469 23 V HA -0.211 3.915 4.120 0.010 0.000 0.251 23 V C 2.258 178.281 176.094 -0.118 0.000 1.064 23 V CA 1.991 64.162 62.300 -0.214 0.000 1.066 23 V CB -0.844 30.820 31.823 -0.265 0.000 0.667 23 V HN 0.429 nan 8.190 nan 0.000 0.461 24 G N -0.160 108.597 108.800 -0.073 0.000 2.402 24 G HA2 -0.115 3.851 3.960 0.010 0.000 0.216 24 G HA3 -0.115 3.851 3.960 0.010 0.000 0.216 24 G C 1.624 176.500 174.900 -0.040 0.000 1.162 24 G CA 0.826 45.906 45.100 -0.034 0.000 0.777 24 G HN 0.570 nan 8.290 nan 0.000 0.539 25 G N 0.613 109.387 108.800 -0.044 0.000 2.418 25 G HA2 -0.158 3.808 3.960 0.010 0.000 0.217 25 G HA3 -0.158 3.808 3.960 0.010 0.000 0.217 25 G C 1.599 176.470 174.900 -0.048 0.000 1.158 25 G CA 1.328 46.407 45.100 -0.035 0.000 0.771 25 G HN 0.503 nan 8.290 nan 0.000 0.545 26 E N 0.903 121.062 120.200 -0.069 0.000 2.077 26 E HA 0.046 4.402 4.350 0.010 0.000 0.193 26 E C 2.643 179.206 176.600 -0.060 0.000 0.989 26 E CA 1.499 57.858 56.400 -0.068 0.000 0.800 26 E CB -0.479 29.166 29.700 -0.092 0.000 0.746 26 E HN 0.284 nan 8.360 nan 0.000 0.452 27 A N 0.339 123.121 122.820 -0.063 0.000 1.873 27 A HA -0.081 4.245 4.320 0.010 0.000 0.215 27 A C 2.179 179.740 177.584 -0.039 0.000 1.186 27 A CA 1.363 53.370 52.037 -0.051 0.000 0.616 27 A CB -0.785 18.179 19.000 -0.060 0.000 0.823 27 A HN 0.382 nan 8.150 nan 0.000 0.442 28 L N 0.198 121.397 121.223 -0.040 0.000 2.083 28 L HA -0.008 4.338 4.340 0.010 0.000 0.209 28 L C 2.377 179.198 176.870 -0.082 0.000 1.083 28 L CA 2.217 57.028 54.840 -0.048 0.000 0.752 28 L CB -0.996 41.038 42.059 -0.042 0.000 0.899 28 L HN 0.307 nan 8.230 nan 0.000 0.433 29 G N -0.966 107.791 108.800 -0.070 0.000 2.418 29 G HA2 -0.247 3.719 3.960 0.010 0.000 0.217 29 G HA3 -0.247 3.719 3.960 0.010 0.000 0.217 29 G C 1.778 176.630 174.900 -0.080 0.000 1.158 29 G CA 0.695 45.751 45.100 -0.074 0.000 0.771 29 G HN 0.369 nan 8.290 nan 0.000 0.545 30 R N -0.602 119.854 120.500 -0.074 0.000 2.092 30 R HA 0.044 4.390 4.340 0.010 0.000 0.231 30 R C 2.500 178.738 176.300 -0.103 0.000 1.119 30 R CA 0.993 57.037 56.100 -0.093 0.000 0.970 30 R CB -0.480 29.771 30.300 -0.081 0.000 0.864 30 R HN 0.383 nan 8.270 nan 0.000 0.440 31 L N 0.878 122.075 121.223 -0.044 0.000 2.042 31 L HA -0.185 4.162 4.340 0.010 0.000 0.210 31 L C 1.764 178.602 176.870 -0.054 0.000 1.076 31 L CA 1.724 56.578 54.840 0.023 0.000 0.749 31 L CB -0.299 41.794 42.059 0.057 0.000 0.893 31 L HN 0.058 nan 8.230 nan 0.000 0.432 32 L N -1.386 119.787 121.223 -0.084 0.000 2.201 32 L HA -0.100 4.246 4.340 0.010 0.000 0.212 32 L C 2.305 179.101 176.870 -0.123 0.000 1.105 32 L CA 1.099 55.882 54.840 -0.095 0.000 0.775 32 L CB -0.766 41.232 42.059 -0.102 0.000 0.913 32 L HN 0.121 nan 8.230 nan 0.000 0.440 33 V N -2.000 117.828 119.914 -0.142 0.000 2.446 33 V HA -0.107 4.019 4.120 0.010 0.000 0.244 33 V C 2.220 178.171 176.094 -0.237 0.000 1.039 33 V CA 0.943 63.153 62.300 -0.151 0.000 1.045 33 V CB 0.109 31.854 31.823 -0.130 0.000 0.681 33 V HN 0.172 nan 8.190 nan 0.000 0.459 34 V N -1.385 118.313 119.914 -0.361 0.000 2.591 34 V HA -0.081 4.045 4.120 0.010 0.000 0.249 34 V C 0.699 176.257 176.094 -0.893 0.000 1.053 34 V CA 1.240 63.158 62.300 -0.638 0.000 1.068 34 V CB -0.504 30.812 31.823 -0.844 0.000 0.689 34 V HN 0.601 nan 8.190 nan 0.000 0.462 35 Y N -0.751 119.288 120.300 -0.435 0.000 2.748 35 Y HA 0.397 4.953 4.550 0.010 0.000 0.359 35 Y C -1.806 173.587 175.900 -0.846 0.000 1.030 35 Y CA -3.214 54.287 58.100 -0.998 0.000 1.169 35 Y CB 0.312 38.034 38.460 -1.230 0.000 1.127 35 Y HN 0.176 nan 8.280 nan 0.000 0.644 36 P HA -0.243 nan 4.420 nan 0.000 0.218 36 P C 1.338 178.656 177.300 0.031 0.000 1.150 36 P CA 2.094 65.147 63.100 -0.079 0.000 0.841 36 P CB -0.064 31.654 31.700 0.029 0.000 0.784 37 W N 0.053 121.410 121.300 0.094 0.000 2.421 37 W HA -0.135 4.530 4.660 0.009 0.000 0.270 37 W C 1.617 178.176 176.519 0.066 0.000 1.233 37 W CA 1.599 58.976 57.345 0.053 0.000 1.226 37 W CB -2.589 26.902 29.460 0.051 0.000 1.121 37 W HN -0.038 nan 8.180 nan 0.000 0.579 38 T N -1.477 113.058 114.554 -0.031 0.000 3.007 38 T HA -0.184 4.172 4.350 0.010 0.000 0.270 38 T C 1.504 176.399 174.700 0.326 0.000 1.107 38 T CA 1.515 63.752 62.100 0.229 0.000 1.118 38 T CB -0.589 68.372 68.868 0.155 0.000 0.889 38 T HN 0.493 nan 8.240 nan 0.000 0.506 39 Q N 1.109 121.011 119.800 0.169 0.000 2.364 39 Q HA -0.063 4.283 4.340 0.010 0.000 0.209 39 Q C 2.360 178.402 176.000 0.069 0.000 0.977 39 Q CA 1.063 56.981 55.803 0.191 0.000 0.885 39 Q CB -0.315 28.474 28.738 0.085 0.000 0.941 39 Q HN 0.776 nan 8.270 nan 0.000 0.464 40 R N -0.343 120.071 120.500 -0.143 0.000 2.357 40 R HA -0.064 4.282 4.340 0.010 0.000 0.202 40 R C 0.718 176.668 176.300 -0.584 0.000 1.047 40 R CA 0.919 56.808 56.100 -0.352 0.000 1.034 40 R CB -0.108 29.938 30.300 -0.424 0.000 0.875 40 R HN 0.172 nan 8.270 nan 0.000 0.473 41 F N -0.651 119.155 119.950 -0.238 0.000 2.721 41 F HA 0.281 4.812 4.527 0.008 0.000 0.301 41 F C 0.146 175.316 175.800 -1.051 0.000 1.096 41 F CA -0.363 57.259 58.000 -0.631 0.000 1.308 41 F CB 0.574 39.080 39.000 -0.824 0.000 1.086 41 F HN -0.079 nan 8.300 nan 0.000 0.587 42 F N -0.250 119.580 119.950 -0.200 0.000 2.831 42 F HA 0.275 4.808 4.527 0.010 0.000 0.355 42 F C 1.343 177.012 175.800 -0.218 0.000 1.341 42 F CA -0.598 57.103 58.000 -0.498 0.000 1.201 42 F CB -0.182 38.361 39.000 -0.761 0.000 1.058 42 F HN -0.168 nan 8.300 nan 0.000 0.514 43 E N 0.402 120.577 120.200 -0.042 0.000 2.160 43 E HA -0.180 4.176 4.350 0.010 0.000 0.195 43 E C 2.034 178.697 176.600 0.104 0.000 0.991 43 E CA 1.686 58.100 56.400 0.023 0.000 0.810 43 E CB -0.063 29.631 29.700 -0.011 0.000 0.742 43 E HN 0.449 nan 8.360 nan 0.000 0.466 44 S N -1.023 114.782 115.700 0.175 0.000 2.556 44 S HA 0.138 4.615 4.470 0.010 0.000 0.216 44 S C 1.456 176.299 174.600 0.405 0.000 0.970 44 S CA -0.398 57.950 58.200 0.248 0.000 0.912 44 S CB -0.506 62.826 63.200 0.219 0.000 0.790 44 S HN 0.148 nan 8.310 nan 0.000 0.504 45 F N 2.427 122.436 119.950 0.098 0.000 2.811 45 F HA 0.301 4.832 4.527 0.007 0.000 0.301 45 F C 1.937 177.770 175.800 0.055 0.000 1.151 45 F CA 0.125 58.178 58.000 0.088 0.000 1.412 45 F CB 0.010 39.083 39.000 0.122 0.000 1.113 45 F HN 0.584 nan 8.300 nan 0.000 0.579 46 G N 0.419 109.349 108.800 0.217 0.000 2.475 46 G HA2 -0.274 3.692 3.960 0.010 0.000 0.223 46 G HA3 -0.274 3.692 3.960 0.010 0.000 0.223 46 G C -0.967 173.994 174.900 0.102 0.000 1.201 46 G CA -0.476 44.696 45.100 0.121 0.000 0.962 46 G HN 0.105 nan 8.290 nan 0.000 0.586 47 D N 1.332 121.774 120.400 0.069 0.000 2.382 47 D HA 0.437 5.083 4.640 0.010 0.000 0.259 47 D C 1.201 177.533 176.300 0.054 0.000 1.224 47 D CA 0.367 54.398 54.000 0.051 0.000 0.894 47 D CB 0.159 40.978 40.800 0.032 0.000 1.127 47 D HN 0.469 nan 8.370 nan 0.000 0.487 48 L N 2.633 123.885 121.223 0.047 0.000 3.429 48 L HA 0.035 4.381 4.340 0.010 0.000 0.311 48 L C 1.915 178.797 176.870 0.020 0.000 1.274 48 L CA -0.126 54.735 54.840 0.036 0.000 1.037 48 L CB 0.240 42.329 42.059 0.050 0.000 1.433 48 L HN 0.302 nan 8.230 nan 0.000 0.614 49 S N -0.775 114.936 115.700 0.019 0.000 2.419 49 S HA -0.062 4.414 4.470 0.010 0.000 0.233 49 S C 1.055 175.657 174.600 0.003 0.000 1.016 49 S CA 1.120 59.327 58.200 0.012 0.000 0.974 49 S CB -0.458 62.750 63.200 0.013 0.000 0.786 49 S HN 0.516 nan 8.310 nan 0.000 0.492 50 T N -3.522 111.031 114.554 -0.002 0.000 2.883 50 T HA 0.593 4.949 4.350 0.010 0.000 0.296 50 T C -2.789 171.901 174.700 -0.018 0.000 1.117 50 T CA -1.780 60.314 62.100 -0.010 0.000 1.006 50 T CB 1.517 70.380 68.868 -0.009 0.000 1.191 50 T HN -0.213 nan 8.240 nan 0.000 0.508 51 P HA -0.058 nan 4.420 nan 0.000 0.215 51 P C 0.977 178.260 177.300 -0.029 0.000 1.157 51 P CA 1.115 64.193 63.100 -0.036 0.000 0.874 51 P CB -0.006 31.668 31.700 -0.043 0.000 0.790 52 D N -0.918 119.468 120.400 -0.023 0.000 2.144 52 D HA -0.122 4.524 4.640 0.010 0.000 0.199 52 D C 1.991 178.283 176.300 -0.014 0.000 0.984 52 D CA 1.569 55.558 54.000 -0.018 0.000 0.834 52 D CB -0.740 40.051 40.800 -0.015 0.000 0.955 52 D HN 0.060 nan 8.370 nan 0.000 0.465 53 A N 0.520 123.334 122.820 -0.009 0.000 1.898 53 A HA -0.123 4.204 4.320 0.010 0.000 0.216 53 A C 2.549 180.134 177.584 0.001 0.000 1.181 53 A CA 1.178 53.215 52.037 -0.001 0.000 0.620 53 A CB -0.736 18.267 19.000 0.005 0.000 0.819 53 A HN 0.134 nan 8.150 nan 0.000 0.442 54 V N 0.141 120.051 119.914 -0.006 0.000 2.261 54 V HA -0.298 3.828 4.120 0.010 0.000 0.246 54 V C 2.662 178.747 176.094 -0.015 0.000 1.047 54 V CA 2.114 64.409 62.300 -0.010 0.000 1.015 54 V CB -0.689 31.116 31.823 -0.030 0.000 0.642 54 V HN 0.511 nan 8.190 nan 0.000 0.446 55 M N 0.458 120.044 119.600 -0.024 0.000 2.279 55 M HA -0.045 4.441 4.480 0.010 0.000 0.264 55 M C 2.038 178.327 176.300 -0.020 0.000 1.062 55 M CA 1.843 57.127 55.300 -0.027 0.000 1.099 55 M CB -1.609 30.972 32.600 -0.030 0.000 1.394 55 M HN 0.456 nan 8.290 nan 0.000 0.426 56 G N -0.310 108.481 108.800 -0.014 0.000 3.088 56 G HA2 -0.062 3.904 3.960 0.010 0.000 0.217 56 G HA3 -0.062 3.904 3.960 0.010 0.000 0.217 56 G C 0.604 175.500 174.900 -0.008 0.000 1.159 56 G CA -0.290 44.803 45.100 -0.013 0.000 0.760 56 G HN 0.385 nan 8.290 nan 0.000 0.550 57 N N 1.790 120.491 118.700 0.001 0.000 2.434 57 N HA 0.059 4.805 4.740 0.010 0.000 0.268 57 N C -0.996 174.511 175.510 -0.005 0.000 1.256 57 N CA -1.314 51.741 53.050 0.008 0.000 0.914 57 N CB 1.941 40.451 38.487 0.039 0.000 1.088 57 N HN 0.016 nan 8.380 nan 0.000 0.478 58 P HA -0.142 nan 4.420 nan 0.000 0.218 58 P C 0.640 177.896 177.300 -0.073 0.000 1.148 58 P CA 1.359 64.435 63.100 -0.040 0.000 0.822 58 P CB 0.427 32.102 31.700 -0.042 0.000 0.784 59 K N -0.469 119.847 120.400 -0.140 0.000 2.211 59 K HA -0.016 4.310 4.320 0.010 0.000 0.203 59 K C 2.072 178.567 176.600 -0.175 0.000 1.050 59 K CA 0.696 56.770 56.287 -0.356 0.000 0.945 59 K CB -0.353 31.700 32.500 -0.745 0.000 0.732 59 K HN 0.008 nan 8.250 nan 0.000 0.451 60 V N 1.510 121.463 119.914 0.065 0.000 2.379 60 V HA -0.204 3.923 4.120 0.010 0.000 0.245 60 V C 1.910 178.066 176.094 0.104 0.000 1.044 60 V CA 1.599 64.010 62.300 0.184 0.000 1.036 60 V CB -0.243 31.633 31.823 0.088 0.000 0.664 60 V HN 0.244 nan 8.190 nan 0.000 0.453 61 K N 0.426 120.849 120.400 0.037 0.000 2.057 61 K HA -0.103 4.223 4.320 0.010 0.000 0.207 61 K C 2.292 178.911 176.600 0.031 0.000 1.049 61 K CA 1.458 57.755 56.287 0.016 0.000 0.931 61 K CB -0.410 32.085 32.500 -0.008 0.000 0.714 61 K HN 0.458 nan 8.250 nan 0.000 0.440 62 A N 0.821 123.660 122.820 0.031 0.000 1.902 62 A HA -0.220 4.107 4.320 0.010 0.000 0.217 62 A C 1.957 179.609 177.584 0.114 0.000 1.181 62 A CA 1.777 53.840 52.037 0.042 0.000 0.623 62 A CB -0.677 18.322 19.000 -0.000 0.000 0.818 62 A HN 0.343 nan 8.150 nan 0.000 0.443 63 H N -0.428 118.697 119.070 0.092 0.000 2.395 63 H HA 0.049 4.611 4.556 0.011 0.000 0.299 63 H C 2.169 177.594 175.328 0.161 0.000 1.070 63 H CA 1.486 57.657 56.048 0.205 0.000 1.356 63 H CB -0.552 29.480 29.762 0.450 0.000 1.401 63 H HN 0.337 nan 8.280 nan 0.000 0.524 64 G N 0.573 109.408 108.800 0.059 0.000 2.442 64 G HA2 -0.323 3.643 3.960 0.010 0.000 0.219 64 G HA3 -0.323 3.643 3.960 0.010 0.000 0.219 64 G C 1.717 176.603 174.900 -0.022 0.000 1.141 64 G CA 0.850 45.941 45.100 -0.015 0.000 0.763 64 G HN 0.437 nan 8.290 nan 0.000 0.554 65 K N 0.589 120.990 120.400 0.002 0.000 2.026 65 K HA -0.076 4.250 4.320 0.010 0.000 0.208 65 K C 2.464 179.083 176.600 0.032 0.000 1.048 65 K CA 1.267 57.566 56.287 0.021 0.000 0.929 65 K CB -0.190 32.324 32.500 0.024 0.000 0.713 65 K HN 0.219 nan 8.250 nan 0.000 0.439 66 K N 0.305 120.707 120.400 0.003 0.000 2.026 66 K HA -0.098 4.228 4.320 0.010 0.000 0.208 66 K C 2.125 178.736 176.600 0.017 0.000 1.048 66 K CA 1.394 57.692 56.287 0.019 0.000 0.929 66 K CB -0.137 32.381 32.500 0.029 0.000 0.713 66 K HN -0.007 nan 8.250 nan 0.000 0.439 67 V N 1.666 121.527 119.914 -0.089 0.000 2.255 67 V HA -0.234 3.892 4.120 0.010 0.000 0.247 67 V C 2.198 178.357 176.094 0.107 0.000 1.051 67 V CA 1.486 63.776 62.300 -0.016 0.000 1.018 67 V CB -0.347 31.419 31.823 -0.095 0.000 0.641 67 V HN 0.233 nan 8.190 nan 0.000 0.445 68 L N 0.955 122.243 121.223 0.107 0.000 2.291 68 L HA 0.060 4.406 4.340 0.010 0.000 0.214 68 L C 2.244 179.323 176.870 0.350 0.000 1.120 68 L CA 1.901 56.878 54.840 0.229 0.000 0.799 68 L CB -1.105 41.063 42.059 0.183 0.000 0.925 68 L HN 0.291 nan 8.230 nan 0.000 0.446 69 G N -1.299 107.643 108.800 0.236 0.000 2.402 69 G HA2 -0.199 3.767 3.960 0.010 0.000 0.216 69 G HA3 -0.199 3.767 3.960 0.010 0.000 0.216 69 G C 1.603 176.644 174.900 0.234 0.000 1.162 69 G CA 0.616 45.854 45.100 0.229 0.000 0.777 69 G HN 0.524 nan 8.290 nan 0.000 0.539 70 A N 0.284 123.244 122.820 0.233 0.000 1.930 70 A HA 0.132 4.458 4.320 0.010 0.000 0.217 70 A C 2.125 179.932 177.584 0.371 0.000 1.175 70 A CA 1.392 53.579 52.037 0.250 0.000 0.627 70 A CB -0.479 18.688 19.000 0.278 0.000 0.815 70 A HN 0.399 nan 8.150 nan 0.000 0.443 71 F N 0.597 120.679 119.950 0.221 0.000 2.113 71 F HA -0.116 4.417 4.527 0.009 0.000 0.297 71 F C 2.666 178.499 175.800 0.055 0.000 1.103 71 F CA 1.773 59.868 58.000 0.159 0.000 1.248 71 F CB -0.401 38.628 39.000 0.048 0.000 0.999 71 F HN 0.222 nan 8.300 nan 0.000 0.475 72 S N 0.150 116.015 115.700 0.275 0.000 2.359 72 S HA -0.224 4.252 4.470 0.010 0.000 0.224 72 S C 1.777 176.378 174.600 0.001 0.000 1.035 72 S CA 1.921 60.211 58.200 0.150 0.000 1.018 72 S CB -0.639 62.887 63.200 0.543 0.000 0.876 72 S HN 0.518 nan 8.310 nan 0.000 0.448 73 D N 0.669 121.108 120.400 0.065 0.000 2.144 73 D HA -0.029 4.617 4.640 0.010 0.000 0.199 73 D C 2.111 178.402 176.300 -0.016 0.000 0.984 73 D CA 1.225 55.241 54.000 0.027 0.000 0.834 73 D CB -1.110 39.705 40.800 0.025 0.000 0.955 73 D HN 0.546 nan 8.370 nan 0.000 0.465 74 G N 0.835 109.600 108.800 -0.058 0.000 2.450 74 G HA2 -0.214 3.752 3.960 0.010 0.000 0.220 74 G HA3 -0.214 3.752 3.960 0.010 0.000 0.220 74 G C 1.522 176.333 174.900 -0.148 0.000 1.130 74 G CA 0.177 45.246 45.100 -0.053 0.000 0.760 74 G HN 0.165 nan 8.290 nan 0.000 0.557 75 L N 1.088 122.107 121.223 -0.340 0.000 2.261 75 L HA 0.063 4.409 4.340 0.010 0.000 0.216 75 L C 2.958 179.655 176.870 -0.288 0.000 1.114 75 L CA 1.228 55.824 54.840 -0.407 0.000 0.777 75 L CB -0.582 41.135 42.059 -0.570 0.000 0.910 75 L HN 0.295 nan 8.230 nan 0.000 0.440 76 A N -2.262 120.383 122.820 -0.292 0.000 2.208 76 A HA -0.034 4.292 4.320 0.010 0.000 0.209 76 A C 0.613 177.748 177.584 -0.747 0.000 1.161 76 A CA 0.479 52.232 52.037 -0.473 0.000 0.782 76 A CB -0.715 17.970 19.000 -0.525 0.000 0.816 76 A HN 0.587 nan 8.150 nan 0.000 0.477 77 H N -1.221 117.769 119.070 -0.133 0.000 2.676 77 H HA 0.350 4.912 4.556 0.011 0.000 0.238 77 H C 0.835 176.103 175.328 -0.099 0.000 1.276 77 H CA -0.433 55.548 56.048 -0.112 0.000 0.983 77 H CB 0.035 29.719 29.762 -0.130 0.000 2.000 77 H HN 0.213 nan 8.280 nan 0.000 0.584 78 L N -0.031 121.152 121.223 -0.066 0.000 2.263 78 L HA -0.181 4.165 4.340 0.010 0.000 0.216 78 L C 0.986 177.837 176.870 -0.031 0.000 1.111 78 L CA 1.255 56.052 54.840 -0.072 0.000 0.773 78 L CB 0.040 42.027 42.059 -0.121 0.000 0.906 78 L HN 0.436 nan 8.230 nan 0.000 0.439 79 D N -0.643 119.748 120.400 -0.014 0.000 2.339 79 D HA 0.018 4.664 4.640 0.010 0.000 0.217 79 D C 0.564 176.865 176.300 0.003 0.000 1.050 79 D CA 0.513 54.511 54.000 -0.003 0.000 0.856 79 D CB 0.208 41.005 40.800 -0.004 0.000 0.922 79 D HN 0.279 nan 8.370 nan 0.000 0.518 80 N N 0.555 119.266 118.700 0.017 0.000 2.646 80 N HA 0.138 4.884 4.740 0.010 0.000 0.296 80 N C 1.221 176.736 175.510 0.008 0.000 1.886 80 N CA 0.018 53.071 53.050 0.003 0.000 0.855 80 N CB 1.136 39.620 38.487 -0.004 0.000 1.336 80 N HN 0.060 nan 8.380 nan 0.000 0.496 81 L N 0.393 121.639 121.223 0.039 0.000 2.046 81 L HA -0.122 4.224 4.340 0.010 0.000 0.208 81 L C 2.265 179.228 176.870 0.156 0.000 1.077 81 L CA 1.404 56.324 54.840 0.134 0.000 0.747 81 L CB -0.128 41.998 42.059 0.111 0.000 0.896 81 L HN 0.133 nan 8.230 nan 0.000 0.432 82 K N 0.003 120.427 120.400 0.040 0.000 2.032 82 K HA -0.140 4.186 4.320 0.010 0.000 0.209 82 K C 2.130 178.755 176.600 0.042 0.000 1.048 82 K CA 1.449 57.745 56.287 0.014 0.000 0.927 82 K CB -0.502 31.904 32.500 -0.158 0.000 0.712 82 K HN 0.399 nan 8.250 nan 0.000 0.441 83 G N 0.260 109.053 108.800 -0.012 0.000 2.408 83 G HA2 -0.208 3.758 3.960 0.010 0.000 0.217 83 G HA3 -0.208 3.758 3.960 0.010 0.000 0.217 83 G C 1.454 176.293 174.900 -0.102 0.000 1.150 83 G CA 1.140 46.216 45.100 -0.039 0.000 0.776 83 G HN 0.216 nan 8.290 nan 0.000 0.542 84 T N 0.767 115.220 114.554 -0.168 0.000 2.746 84 T HA -0.070 4.286 4.350 0.010 0.000 0.267 84 T C 1.583 175.982 174.700 -0.502 0.000 1.039 84 T CA 0.925 62.786 62.100 -0.399 0.000 1.142 84 T CB -0.272 68.294 68.868 -0.503 0.000 0.866 84 T HN 0.284 nan 8.240 nan 0.000 0.444 85 F N 0.382 120.294 119.950 -0.064 0.000 2.664 85 F HA 0.519 5.051 4.527 0.009 0.000 0.303 85 F C 2.020 177.821 175.800 0.002 0.000 1.092 85 F CA -0.519 57.454 58.000 -0.044 0.000 1.305 85 F CB -0.275 38.681 39.000 -0.074 0.000 1.054 85 F HN 0.066 nan 8.300 nan 0.000 0.565 86 A N 0.180 123.071 122.820 0.119 0.000 1.892 86 A HA -0.215 4.111 4.320 0.010 0.000 0.218 86 A C 2.306 179.948 177.584 0.098 0.000 1.188 86 A CA 2.637 54.747 52.037 0.122 0.000 0.631 86 A CB -1.145 17.902 19.000 0.078 0.000 0.822 86 A HN 0.309 nan 8.150 nan 0.000 0.447 87 T N 0.331 114.919 114.554 0.055 0.000 2.708 87 T HA -0.081 4.275 4.350 0.010 0.000 0.266 87 T C 1.820 176.578 174.700 0.098 0.000 1.037 87 T CA 1.478 63.608 62.100 0.050 0.000 1.146 87 T CB -0.369 68.507 68.868 0.014 0.000 0.865 87 T HN 0.354 nan 8.240 nan 0.000 0.435 88 L N 0.815 122.124 121.223 0.144 0.000 2.141 88 L HA -0.078 4.268 4.340 0.010 0.000 0.209 88 L C 2.881 179.927 176.870 0.294 0.000 1.094 88 L CA 0.865 55.854 54.840 0.248 0.000 0.763 88 L CB -0.555 41.675 42.059 0.285 0.000 0.908 88 L HN 0.300 nan 8.230 nan 0.000 0.437 89 S N 0.028 115.856 115.700 0.215 0.000 2.353 89 S HA -0.245 4.231 4.470 0.010 0.000 0.222 89 S C 1.840 176.522 174.600 0.137 0.000 1.035 89 S CA 1.675 60.017 58.200 0.235 0.000 1.025 89 S CB -0.097 63.253 63.200 0.249 0.000 0.902 89 S HN 0.432 nan 8.310 nan 0.000 0.440 90 E N 0.135 120.384 120.200 0.082 0.000 2.110 90 E HA -0.157 4.199 4.350 0.010 0.000 0.193 90 E C 2.079 178.659 176.600 -0.032 0.000 0.988 90 E CA 1.310 57.710 56.400 0.001 0.000 0.804 90 E CB -0.285 29.426 29.700 0.019 0.000 0.745 90 E HN 0.456 nan 8.360 nan 0.000 0.458 91 L N 0.561 121.803 121.223 0.033 0.000 1.989 91 L HA -0.204 4.142 4.340 0.010 0.000 0.211 91 L C 1.938 178.754 176.870 -0.091 0.000 1.071 91 L CA 2.064 56.892 54.840 -0.020 0.000 0.749 91 L CB -0.537 41.536 42.059 0.023 0.000 0.890 91 L HN 0.091 nan 8.230 nan 0.000 0.431 92 H N -1.895 117.165 119.070 -0.017 0.000 2.421 92 H HA -0.169 4.395 4.556 0.013 0.000 0.298 92 H C 2.368 177.615 175.328 -0.135 0.000 1.087 92 H CA 1.796 57.871 56.048 0.046 0.000 1.330 92 H CB -0.453 29.517 29.762 0.347 0.000 1.388 92 H HN 0.593 nan 8.280 nan 0.000 0.526 93 C N 0.084 119.140 119.300 -0.406 0.000 2.602 93 C HA -0.048 4.418 4.460 0.010 0.000 0.282 93 C C 2.228 176.973 174.990 -0.408 0.000 1.313 93 C CA 0.713 59.256 59.018 -0.791 0.000 1.699 93 C CB -0.365 26.550 27.740 -1.375 0.000 2.124 93 C HN 0.507 nan 8.230 nan 0.000 0.509 94 D N 0.662 120.886 120.400 -0.293 0.000 2.123 94 D HA -0.050 4.596 4.640 0.010 0.000 0.200 94 D C 2.234 178.328 176.300 -0.343 0.000 0.976 94 D CA 1.172 55.059 54.000 -0.189 0.000 0.831 94 D CB -0.261 40.513 40.800 -0.043 0.000 0.974 94 D HN 0.500 nan 8.370 nan 0.000 0.469 95 K N 0.045 120.231 120.400 -0.357 0.000 2.214 95 K HA 0.207 4.533 4.320 0.010 0.000 0.201 95 K C 2.251 178.554 176.600 -0.494 0.000 1.049 95 K CA 0.162 56.236 56.287 -0.355 0.000 0.978 95 K CB -0.005 32.392 32.500 -0.171 0.000 0.842 95 K HN 0.186 nan 8.250 nan 0.000 0.474 96 L N 0.289 121.254 121.223 -0.430 0.000 2.375 96 L HA 0.093 4.439 4.340 0.010 0.000 0.215 96 L C -0.139 176.640 176.870 -0.152 0.000 1.108 96 L CA 0.149 54.825 54.840 -0.273 0.000 0.830 96 L CB -0.584 41.313 42.059 -0.270 0.000 0.959 96 L HN 0.309 nan 8.230 nan 0.000 0.457 97 H N -0.845 118.234 119.070 0.015 0.000 2.770 97 H HA -0.106 4.455 4.556 0.008 0.000 0.309 97 H C -0.212 175.188 175.328 0.120 0.000 1.206 97 H CA 0.169 56.263 56.048 0.077 0.000 1.147 97 H CB -2.147 27.667 29.762 0.087 0.000 1.422 97 H HN 0.079 nan 8.280 nan 0.000 0.420 98 V N 1.514 121.462 119.914 0.056 0.000 2.432 98 V HA 0.027 4.153 4.120 0.010 0.000 0.271 98 V C 1.051 177.060 176.094 -0.142 0.000 1.046 98 V CA -0.496 61.620 62.300 -0.306 0.000 0.945 98 V CB 1.717 33.314 31.823 -0.376 0.000 0.992 98 V HN 0.277 nan 8.190 nan 0.000 0.471 99 D N 7.564 127.868 120.400 -0.159 0.000 2.412 99 D HA 0.087 4.733 4.640 0.010 0.000 0.257 99 D C -1.555 174.406 176.300 -0.565 0.000 1.217 99 D CA -1.705 52.183 54.000 -0.187 0.000 0.897 99 D CB 1.712 42.507 40.800 -0.008 0.000 1.132 99 D HN 0.239 nan 8.370 nan 0.000 0.493 100 P HA -0.140 nan 4.420 nan 0.000 0.223 100 P C 0.909 177.795 177.300 -0.691 0.000 1.144 100 P CA 0.781 63.189 63.100 -1.154 0.000 0.783 100 P CB 0.264 31.448 31.700 -0.860 0.000 0.771 101 E N 0.199 120.163 120.200 -0.392 0.000 2.204 101 E HA -0.192 4.164 4.350 0.010 0.000 0.195 101 E C 1.622 178.128 176.600 -0.157 0.000 0.990 101 E CA 1.325 57.608 56.400 -0.195 0.000 0.821 101 E CB -0.912 28.724 29.700 -0.106 0.000 0.750 101 E HN 0.154 nan 8.360 nan 0.000 0.477 102 N N -0.277 118.285 118.700 -0.230 0.000 2.381 102 N HA -0.108 4.638 4.740 0.010 0.000 0.182 102 N C 1.137 176.640 175.510 -0.011 0.000 1.025 102 N CA 0.772 53.765 53.050 -0.096 0.000 0.888 102 N CB -0.232 38.223 38.487 -0.053 0.000 0.965 102 N HN 0.235 nan 8.380 nan 0.000 0.438 103 F N 1.591 121.505 119.950 -0.061 0.000 2.171 103 F HA -0.003 4.529 4.527 0.009 0.000 0.300 103 F C 2.509 178.274 175.800 -0.059 0.000 1.090 103 F CA 0.467 58.422 58.000 -0.075 0.000 1.293 103 F CB -0.841 38.089 39.000 -0.118 0.000 1.013 103 F HN 0.026 nan 8.300 nan 0.000 0.486 104 R N 0.679 121.244 120.500 0.108 0.000 2.081 104 R HA -0.130 4.216 4.340 0.010 0.000 0.235 104 R C 2.181 178.491 176.300 0.017 0.000 1.131 104 R CA 1.242 57.372 56.100 0.050 0.000 0.960 104 R CB -0.429 29.877 30.300 0.011 0.000 0.856 104 R HN 0.285 nan 8.270 nan 0.000 0.436 105 L N 0.635 121.833 121.223 -0.043 0.000 2.046 105 L HA -0.197 4.149 4.340 0.010 0.000 0.208 105 L C 2.512 179.382 176.870 0.001 0.000 1.077 105 L CA 0.694 55.453 54.840 -0.133 0.000 0.747 105 L CB -0.548 41.274 42.059 -0.396 0.000 0.896 105 L HN 0.264 nan 8.230 nan 0.000 0.432 106 L N 0.466 121.715 121.223 0.045 0.000 2.083 106 L HA -0.087 4.259 4.340 0.010 0.000 0.209 106 L C 2.330 179.219 176.870 0.031 0.000 1.083 106 L CA 2.096 56.973 54.840 0.063 0.000 0.752 106 L CB -1.086 41.026 42.059 0.087 0.000 0.899 106 L HN 0.140 nan 8.230 nan 0.000 0.433 107 G N -0.800 108.023 108.800 0.039 0.000 2.418 107 G HA2 -0.301 3.665 3.960 0.010 0.000 0.217 107 G HA3 -0.301 3.665 3.960 0.010 0.000 0.217 107 G C 1.427 176.367 174.900 0.068 0.000 1.158 107 G CA 0.820 45.944 45.100 0.039 0.000 0.771 107 G HN 0.459 nan 8.290 nan 0.000 0.545 108 N N 0.289 119.036 118.700 0.079 0.000 2.188 108 N HA -0.073 4.673 4.740 0.010 0.000 0.184 108 N C 2.299 177.870 175.510 0.103 0.000 1.018 108 N CA 0.880 53.992 53.050 0.104 0.000 0.858 108 N CB -0.412 38.140 38.487 0.107 0.000 0.989 108 N HN 0.192 nan 8.380 nan 0.000 0.426 109 V N 1.283 121.257 119.914 0.101 0.000 2.427 109 V HA -0.145 3.981 4.120 0.010 0.000 0.248 109 V C 2.288 178.392 176.094 0.016 0.000 1.051 109 V CA 0.904 63.249 62.300 0.075 0.000 1.048 109 V CB -0.475 31.403 31.823 0.091 0.000 0.666 109 V HN 0.202 nan 8.190 nan 0.000 0.456 110 L N -0.011 121.210 121.223 -0.003 0.000 2.056 110 L HA -0.080 4.266 4.340 0.010 0.000 0.207 110 L C 2.335 179.182 176.870 -0.038 0.000 1.078 110 L CA 1.806 56.617 54.840 -0.048 0.000 0.749 110 L CB -0.509 41.480 42.059 -0.115 0.000 0.901 110 L HN 0.111 nan 8.230 nan 0.000 0.433 111 V N -1.002 118.934 119.914 0.037 0.000 2.343 111 V HA -0.351 3.776 4.120 0.010 0.000 0.247 111 V C 2.631 178.700 176.094 -0.042 0.000 1.051 111 V CA 1.915 64.263 62.300 0.080 0.000 1.036 111 V CB -0.824 31.145 31.823 0.244 0.000 0.654 111 V HN 0.656 nan 8.190 nan 0.000 0.451 112 C N -0.798 118.505 119.300 0.005 0.000 2.425 112 C HA -0.087 4.379 4.460 0.010 0.000 0.277 112 C C 2.733 177.689 174.990 -0.057 0.000 1.280 112 C CA 0.726 59.738 59.018 -0.011 0.000 1.744 112 C CB -0.806 26.936 27.740 0.003 0.000 1.989 112 C HN 0.447 nan 8.230 nan 0.000 0.491 113 V N 0.996 120.867 119.914 -0.072 0.000 2.358 113 V HA -0.203 3.923 4.120 0.010 0.000 0.246 113 V C 2.332 178.345 176.094 -0.136 0.000 1.047 113 V CA 1.797 64.059 62.300 -0.063 0.000 1.035 113 V CB -0.602 31.174 31.823 -0.077 0.000 0.658 113 V HN 0.547 nan 8.190 nan 0.000 0.452 114 L N 0.088 121.148 121.223 -0.271 0.000 2.046 114 L HA -0.153 4.193 4.340 0.010 0.000 0.208 114 L C 2.733 179.286 176.870 -0.528 0.000 1.077 114 L CA 1.556 56.176 54.840 -0.366 0.000 0.747 114 L CB -0.824 40.810 42.059 -0.708 0.000 0.896 114 L HN 0.359 nan 8.230 nan 0.000 0.432 115 A N -0.942 121.441 122.820 -0.728 0.000 1.877 115 A HA -0.276 4.050 4.320 0.010 0.000 0.216 115 A C 2.267 179.844 177.584 -0.011 0.000 1.186 115 A CA 1.731 53.589 52.037 -0.298 0.000 0.620 115 A CB -0.972 18.038 19.000 0.018 0.000 0.822 115 A HN 0.535 nan 8.150 nan 0.000 0.443 116 H N -2.133 116.868 119.070 -0.115 0.000 2.353 116 H HA -0.221 4.341 4.556 0.010 0.000 0.300 116 H C 2.185 177.452 175.328 -0.101 0.000 1.090 116 H CA 2.006 58.008 56.048 -0.078 0.000 1.327 116 H CB -0.085 29.632 29.762 -0.075 0.000 1.383 116 H HN 0.705 nan 8.280 nan 0.000 0.508 117 H N -0.566 118.292 119.070 -0.353 0.000 2.363 117 H HA -0.061 4.501 4.556 0.011 0.000 0.301 117 H C 1.522 176.504 175.328 -0.577 0.000 1.074 117 H CA 1.890 57.589 56.048 -0.582 0.000 1.354 117 H CB -0.203 29.125 29.762 -0.724 0.000 1.397 117 H HN 0.272 nan 8.280 nan 0.000 0.516 118 F N -0.247 119.597 119.950 -0.176 0.000 2.754 118 F HA 0.210 4.743 4.527 0.010 0.000 0.297 118 F C 1.959 177.717 175.800 -0.070 0.000 1.122 118 F CA 0.324 58.237 58.000 -0.144 0.000 1.400 118 F CB 0.179 39.161 39.000 -0.030 0.000 1.117 118 F HN 0.471 nan 8.300 nan 0.000 0.587 119 G N 1.082 109.937 108.800 0.092 0.000 2.596 119 G HA2 -0.459 3.507 3.960 0.010 0.000 0.295 119 G HA3 -0.459 3.507 3.960 0.010 0.000 0.295 119 G C 1.096 176.095 174.900 0.165 0.000 1.240 119 G CA 0.565 45.723 45.100 0.097 0.000 0.985 119 G HN 0.283 nan 8.290 nan 0.000 0.555 120 K N 0.567 121.034 120.400 0.113 0.000 2.173 120 K HA -0.177 4.149 4.320 0.010 0.000 0.207 120 K C 2.388 179.061 176.600 0.121 0.000 1.046 120 K CA 2.221 58.571 56.287 0.104 0.000 0.929 120 K CB -0.232 32.306 32.500 0.064 0.000 0.720 120 K HN 0.595 nan 8.250 nan 0.000 0.453 121 E N -0.435 119.851 120.200 0.143 0.000 2.265 121 E HA -0.177 4.180 4.350 0.010 0.000 0.196 121 E C -0.086 176.622 176.600 0.180 0.000 0.996 121 E CA 0.341 56.820 56.400 0.132 0.000 0.832 121 E CB 0.020 29.800 29.700 0.134 0.000 0.756 121 E HN 0.199 nan 8.360 nan 0.000 0.491 122 F N 2.799 122.787 119.950 0.063 0.000 2.640 122 F HA 0.107 4.640 4.527 0.010 0.000 0.354 122 F C 0.189 176.020 175.800 0.053 0.000 1.213 122 F CA -0.371 57.659 58.000 0.050 0.000 1.314 122 F CB -0.516 38.539 39.000 0.092 0.000 1.679 122 F HN -0.175 nan 8.300 nan 0.000 0.622 123 T N 1.442 115.963 114.554 -0.054 0.000 2.734 123 T HA 0.136 4.492 4.350 0.010 0.000 0.314 123 T C -1.560 173.027 174.700 -0.189 0.000 1.057 123 T CA -1.204 60.849 62.100 -0.079 0.000 1.047 123 T CB 0.803 69.642 68.868 -0.048 0.000 0.991 123 T HN 0.175 nan 8.240 nan 0.000 0.540 124 P HA 0.002 nan 4.420 nan 0.000 0.215 124 P C -1.484 175.739 177.300 -0.128 0.000 1.153 124 P CA 1.156 64.194 63.100 -0.104 0.000 0.853 124 P CB -1.073 30.601 31.700 -0.044 0.000 0.788 125 P HA -0.064 nan 4.420 nan 0.000 0.219 125 P C 1.569 178.803 177.300 -0.110 0.000 1.150 125 P CA 0.924 63.972 63.100 -0.087 0.000 0.814 125 P CB -0.325 31.339 31.700 -0.059 0.000 0.787 126 V N -0.090 119.727 119.914 -0.162 0.000 2.379 126 V HA -0.240 3.886 4.120 0.010 0.000 0.245 126 V C 2.695 178.642 176.094 -0.246 0.000 1.044 126 V CA 1.734 63.949 62.300 -0.141 0.000 1.036 126 V CB -1.144 30.590 31.823 -0.149 0.000 0.664 126 V HN 0.173 nan 8.190 nan 0.000 0.453 127 Q N 0.268 119.709 119.800 -0.597 0.000 2.061 127 Q HA -0.254 4.093 4.340 0.010 0.000 0.204 127 Q C 2.267 178.217 176.000 -0.083 0.000 0.984 127 Q CA 2.280 57.757 55.803 -0.543 0.000 0.846 127 Q CB -0.330 28.149 28.738 -0.433 0.000 0.902 127 Q HN 0.606 nan 8.270 nan 0.000 0.421 128 A N 0.791 123.561 122.820 -0.083 0.000 1.940 128 A HA -0.187 4.139 4.320 0.010 0.000 0.219 128 A C 2.284 179.860 177.584 -0.013 0.000 1.176 128 A CA 1.919 53.940 52.037 -0.027 0.000 0.631 128 A CB -1.043 17.931 19.000 -0.042 0.000 0.814 128 A HN 0.605 nan 8.150 nan 0.000 0.446 129 A N -1.508 121.293 122.820 -0.032 0.000 1.877 129 A HA -0.098 4.228 4.320 0.010 0.000 0.216 129 A C 2.094 179.627 177.584 -0.084 0.000 1.186 129 A CA 1.582 53.572 52.037 -0.079 0.000 0.620 129 A CB -0.865 18.068 19.000 -0.112 0.000 0.822 129 A HN 0.573 nan 8.150 nan 0.000 0.443 130 Y N 0.313 120.639 120.300 0.043 0.000 2.274 130 Y HA -0.208 4.348 4.550 0.010 0.000 0.290 130 Y C 2.845 178.822 175.900 0.128 0.000 1.145 130 Y CA 1.692 59.877 58.100 0.142 0.000 1.203 130 Y CB -0.036 38.600 38.460 0.293 0.000 0.984 130 Y HN 0.336 nan 8.280 nan 0.000 0.533 131 Q N 0.437 120.360 119.800 0.206 0.000 2.084 131 Q HA -0.186 4.160 4.340 0.010 0.000 0.202 131 Q C 2.037 178.086 176.000 0.082 0.000 0.978 131 Q CA 1.369 57.258 55.803 0.144 0.000 0.844 131 Q CB -0.267 28.531 28.738 0.101 0.000 0.898 131 Q HN 0.520 nan 8.270 nan 0.000 0.426 132 K N 0.022 120.440 120.400 0.031 0.000 2.026 132 K HA -0.094 4.232 4.320 0.010 0.000 0.208 132 K C 2.269 178.862 176.600 -0.013 0.000 1.048 132 K CA 1.288 57.572 56.287 -0.006 0.000 0.929 132 K CB -0.172 32.299 32.500 -0.048 0.000 0.713 132 K HN -0.019 nan 8.250 nan 0.000 0.439 133 V N 1.651 121.543 119.914 -0.037 0.000 2.233 133 V HA -0.260 3.867 4.120 0.010 0.000 0.247 133 V C 2.464 178.586 176.094 0.048 0.000 1.050 133 V CA 2.125 64.391 62.300 -0.057 0.000 1.010 133 V CB -0.716 31.017 31.823 -0.150 0.000 0.637 133 V HN 0.283 nan 8.190 nan 0.000 0.444 134 V N -0.451 119.567 119.914 0.173 0.000 2.469 134 V HA -0.200 3.926 4.120 0.010 0.000 0.251 134 V C 2.377 178.526 176.094 0.091 0.000 1.064 134 V CA 2.144 64.566 62.300 0.204 0.000 1.066 134 V CB -1.390 30.556 31.823 0.205 0.000 0.667 134 V HN 0.415 nan 8.190 nan 0.000 0.461 135 A N 1.067 123.925 122.820 0.062 0.000 1.968 135 A HA 0.190 4.516 4.320 0.010 0.000 0.217 135 A C 2.372 179.960 177.584 0.006 0.000 1.169 135 A CA 1.493 53.552 52.037 0.036 0.000 0.638 135 A CB -1.314 17.707 19.000 0.034 0.000 0.812 135 A HN 0.699 nan 8.150 nan 0.000 0.446 136 G N -0.554 108.240 108.800 -0.010 0.000 2.408 136 G HA2 -0.077 3.889 3.960 0.010 0.000 0.217 136 G HA3 -0.077 3.889 3.960 0.010 0.000 0.217 136 G C 1.468 176.320 174.900 -0.079 0.000 1.150 136 G CA 1.224 46.303 45.100 -0.035 0.000 0.776 136 G HN 0.289 nan 8.290 nan 0.000 0.542 137 V N 1.339 121.177 119.914 -0.126 0.000 2.379 137 V HA -0.050 4.077 4.120 0.010 0.000 0.245 137 V C 3.290 179.184 176.094 -0.332 0.000 1.044 137 V CA 1.835 63.936 62.300 -0.331 0.000 1.036 137 V CB -0.609 31.006 31.823 -0.346 0.000 0.664 137 V HN 0.459 nan 8.190 nan 0.000 0.453 138 A N 0.629 123.361 122.820 -0.145 0.000 1.877 138 A HA -0.305 4.021 4.320 0.010 0.000 0.216 138 A C 2.060 179.649 177.584 0.008 0.000 1.186 138 A CA 2.436 54.446 52.037 -0.046 0.000 0.620 138 A CB -0.882 18.163 19.000 0.075 0.000 0.822 138 A HN 0.629 nan 8.150 nan 0.000 0.443 139 N N 0.092 118.793 118.700 0.001 0.000 2.120 139 N HA -0.076 4.670 4.740 0.010 0.000 0.188 139 N C 1.711 177.254 175.510 0.054 0.000 1.024 139 N CA 2.013 55.085 53.050 0.036 0.000 0.852 139 N CB -0.352 38.146 38.487 0.019 0.000 1.003 139 N HN 0.355 nan 8.380 nan 0.000 0.424 140 A N 0.414 123.227 122.820 -0.013 0.000 1.902 140 A HA -0.031 4.295 4.320 0.010 0.000 0.217 140 A C 2.268 179.899 177.584 0.078 0.000 1.181 140 A CA 1.010 53.072 52.037 0.040 0.000 0.623 140 A CB -0.859 18.177 19.000 0.060 0.000 0.818 140 A HN 0.379 nan 8.150 nan 0.000 0.443 141 L N -0.991 120.159 121.223 -0.122 0.000 2.275 141 L HA -0.124 4.222 4.340 0.010 0.000 0.215 141 L C 2.649 179.658 176.870 0.232 0.000 1.119 141 L CA 0.816 55.562 54.840 -0.158 0.000 0.790 141 L CB -0.190 41.339 42.059 -0.884 0.000 0.919 141 L HN 0.448 nan 8.230 nan 0.000 0.443 142 A N -2.274 120.704 122.820 0.264 0.000 2.238 142 A HA -0.100 4.226 4.320 0.010 0.000 0.210 142 A C 2.041 179.825 177.584 0.333 0.000 1.179 142 A CA 0.051 52.235 52.037 0.245 0.000 0.827 142 A CB -0.655 18.367 19.000 0.035 0.000 0.856 142 A HN 0.406 nan 8.150 nan 0.000 0.488 143 H N 0.342 119.539 119.070 0.212 0.000 2.421 143 H HA -0.037 4.525 4.556 0.010 0.000 0.298 143 H C 0.680 176.135 175.328 0.211 0.000 1.087 143 H CA 1.290 57.443 56.048 0.175 0.000 1.330 143 H CB 0.312 30.146 29.762 0.119 0.000 1.388 143 H HN 0.170 nan 8.280 nan 0.000 0.526 144 K N 0.495 121.001 120.400 0.178 0.000 2.417 144 K HA 0.021 4.347 4.320 0.010 0.000 0.196 144 K C -0.348 176.357 176.600 0.175 0.000 1.023 144 K CA -0.173 56.167 56.287 0.088 0.000 1.122 144 K CB -0.452 32.107 32.500 0.098 0.000 0.850 144 K HN 0.303 nan 8.250 nan 0.000 0.521 145 Y N 1.331 121.685 120.300 0.089 0.000 2.480 145 Y HA -0.040 4.518 4.550 0.012 0.000 0.338 145 Y C 1.220 177.185 175.900 0.108 0.000 1.220 145 Y CA 0.328 58.478 58.100 0.083 0.000 1.430 145 Y CB 0.473 38.957 38.460 0.040 0.000 1.311 145 Y HN 0.303 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.133 119.070 0.104 0.000 2.539 146 H HA 0.000 4.561 4.556 0.009 0.000 0.296 146 H CA 0.000 56.083 56.048 0.057 0.000 1.023 146 H CB 0.000 29.768 29.762 0.011 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496