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 1osa_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEQLTEEQIA EFKEAFALFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD DATA SEQUENCE MINEVDADGN GTIDFPEFLS LMARKMKEQD SEEELIEAFK VFDRDGNGLI DATA SEQUENCE SAAELRHVMT NLGEKLTDDE VDEMIREADI DGDGHINYEE FVRMMVSK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 E N -1.059 119.151 120.200 0.017 0.000 2.377 2 E HA 0.328 4.678 4.350 0.001 0.000 0.277 2 E C -0.975 175.639 176.600 0.024 0.000 1.190 2 E CA 0.141 56.554 56.400 0.021 0.000 0.917 2 E CB 0.105 29.817 29.700 0.020 0.000 1.296 2 E HN 0.109 nan 8.360 nan 0.000 0.417 3 Q N -0.061 119.758 119.800 0.032 0.000 7.775 3 Q HA 0.165 4.505 4.340 0.001 0.000 0.363 3 Q C -1.145 174.890 176.000 0.060 0.000 0.934 3 Q CA 0.246 56.072 55.803 0.038 0.000 0.560 3 Q CB 0.344 29.101 28.738 0.031 0.000 0.274 3 Q HN 0.501 nan 8.270 nan 0.000 0.880 4 L N 2.328 123.591 121.223 0.067 0.000 2.493 4 L HA 0.432 4.772 4.340 0.001 0.000 0.265 4 L C -0.126 176.790 176.870 0.077 0.000 0.954 4 L CA -0.451 54.447 54.840 0.095 0.000 0.844 4 L CB 2.080 44.224 42.059 0.143 0.000 1.302 4 L HN 0.342 nan 8.230 nan 0.000 0.405 5 T N -2.225 112.368 114.554 0.065 0.000 2.849 5 T HA 0.216 4.566 4.350 0.001 0.000 0.284 5 T C 0.949 175.685 174.700 0.059 0.000 1.004 5 T CA -0.601 61.528 62.100 0.048 0.000 1.021 5 T CB 1.419 70.304 68.868 0.029 0.000 1.013 5 T HN 0.648 nan 8.240 nan 0.000 0.527 6 E N 0.494 120.723 120.200 0.048 0.000 2.130 6 E HA -0.231 4.120 4.350 0.001 0.000 0.196 6 E C 2.182 178.809 176.600 0.046 0.000 0.998 6 E CA 1.555 57.985 56.400 0.050 0.000 0.806 6 E CB -0.041 29.679 29.700 0.032 0.000 0.738 6 E HN 0.902 nan 8.360 nan 0.000 0.459 7 E N 1.305 121.521 120.200 0.026 0.000 2.107 7 E HA -0.233 4.118 4.350 0.001 0.000 0.191 7 E C 1.870 178.463 176.600 -0.013 0.000 0.982 7 E CA 0.965 57.370 56.400 0.008 0.000 0.809 7 E CB -0.124 29.574 29.700 -0.004 0.000 0.756 7 E HN 0.353 nan 8.360 nan 0.000 0.459 8 Q N 0.533 120.322 119.800 -0.018 0.000 2.079 8 Q HA -0.062 4.279 4.340 0.001 0.000 0.200 8 Q C 2.462 178.449 176.000 -0.022 0.000 0.974 8 Q CA 1.564 57.302 55.803 -0.108 0.000 0.840 8 Q CB -0.113 28.596 28.738 -0.048 0.000 0.898 8 Q HN 0.368 nan 8.270 nan 0.000 0.430 9 I N 0.641 121.324 120.570 0.188 0.000 2.163 9 I HA -0.315 3.856 4.170 0.001 0.000 0.243 9 I C 2.432 178.720 176.117 0.284 0.000 1.085 9 I CA 1.116 62.631 61.300 0.357 0.000 1.347 9 I CB -0.440 37.714 38.000 0.257 0.000 1.044 9 I HN 0.169 nan 8.210 nan 0.000 0.408 10 A N 0.450 123.348 122.820 0.130 0.000 1.908 10 A HA -0.242 4.079 4.320 0.001 0.000 0.218 10 A C 2.202 179.844 177.584 0.097 0.000 1.181 10 A CA 1.894 53.979 52.037 0.081 0.000 0.627 10 A CB -0.620 18.402 19.000 0.037 0.000 0.818 10 A HN 0.485 nan 8.150 nan 0.000 0.445 11 E N -1.281 118.948 120.200 0.049 0.000 2.150 11 E HA -0.113 4.237 4.350 0.001 0.000 0.193 11 E C 1.550 178.254 176.600 0.173 0.000 0.985 11 E CA 1.004 57.419 56.400 0.026 0.000 0.814 11 E CB -0.236 29.391 29.700 -0.121 0.000 0.752 11 E HN 0.668 nan 8.360 nan 0.000 0.466 12 F N 1.589 121.710 119.950 0.285 0.000 2.259 12 F HA -0.054 4.473 4.527 0.001 0.000 0.298 12 F C 1.984 178.153 175.800 0.616 0.000 1.088 12 F CA 0.872 59.158 58.000 0.477 0.000 1.358 12 F CB -0.222 39.053 39.000 0.458 0.000 1.040 12 F HN -0.128 nan 8.300 nan 0.000 0.505 13 K N 0.256 120.967 120.400 0.519 0.000 2.097 13 K HA -0.181 4.139 4.320 0.001 0.000 0.206 13 K C 1.873 178.596 176.600 0.205 0.000 1.049 13 K CA 1.481 57.855 56.287 0.145 0.000 0.933 13 K CB -0.351 32.056 32.500 -0.155 0.000 0.717 13 K HN 0.363 nan 8.250 nan 0.000 0.442 14 E N 0.768 121.091 120.200 0.205 0.000 2.085 14 E HA -0.194 4.156 4.350 0.001 0.000 0.194 14 E C 2.119 178.846 176.600 0.212 0.000 0.994 14 E CA 1.138 57.637 56.400 0.164 0.000 0.801 14 E CB -0.124 29.650 29.700 0.123 0.000 0.743 14 E HN 0.338 nan 8.360 nan 0.000 0.453 15 A N 0.897 123.926 122.820 0.349 0.000 1.902 15 A HA -0.183 4.138 4.320 0.001 0.000 0.217 15 A C 1.958 179.795 177.584 0.422 0.000 1.181 15 A CA 1.029 53.343 52.037 0.463 0.000 0.623 15 A CB -0.698 18.748 19.000 0.744 0.000 0.818 15 A HN 0.321 nan 8.150 nan 0.000 0.443 16 F N 0.985 120.960 119.950 0.042 0.000 2.171 16 F HA -0.047 4.481 4.527 0.001 0.000 0.300 16 F C 2.446 178.209 175.800 -0.063 0.000 1.090 16 F CA 1.119 58.885 58.000 -0.390 0.000 1.293 16 F CB -0.273 38.537 39.000 -0.316 0.000 1.013 16 F HN 0.236 nan 8.300 nan 0.000 0.486 17 A N -0.001 122.885 122.820 0.109 0.000 2.015 17 A HA -0.133 4.187 4.320 0.001 0.000 0.219 17 A C 2.041 179.602 177.584 -0.038 0.000 1.163 17 A CA 1.481 53.537 52.037 0.031 0.000 0.646 17 A CB -1.071 17.968 19.000 0.066 0.000 0.806 17 A HN 0.501 nan 8.150 nan 0.000 0.448 18 L N -1.736 119.465 121.223 -0.037 0.000 2.093 18 L HA -0.001 4.340 4.340 0.001 0.000 0.208 18 L C 2.025 178.755 176.870 -0.233 0.000 1.085 18 L CA 1.911 56.663 54.840 -0.147 0.000 0.755 18 L CB -0.622 41.308 42.059 -0.216 0.000 0.904 18 L HN 0.336 nan 8.230 nan 0.000 0.435 19 F N -0.482 119.361 119.950 -0.178 0.000 2.179 19 F HA 0.019 4.546 4.527 0.001 0.000 0.292 19 F C 1.243 176.874 175.800 -0.282 0.000 1.089 19 F CA 0.835 58.705 58.000 -0.217 0.000 1.295 19 F CB -0.508 38.322 39.000 -0.284 0.000 1.041 19 F HN 0.047 nan 8.300 nan 0.000 0.487 20 D N 0.793 121.046 120.400 -0.245 0.000 2.545 20 D HA 0.015 4.656 4.640 0.001 0.000 0.227 20 D C 1.197 177.434 176.300 -0.104 0.000 1.150 20 D CA 0.206 54.059 54.000 -0.245 0.000 1.046 20 D CB 0.205 40.762 40.800 -0.405 0.000 1.098 20 D HN -0.131 nan 8.370 nan 0.000 0.502 21 K N 0.893 121.253 120.400 -0.068 0.000 2.152 21 K HA -0.131 4.190 4.320 0.001 0.000 0.206 21 K C 1.170 177.754 176.600 -0.026 0.000 1.048 21 K CA 1.399 57.660 56.287 -0.044 0.000 0.933 21 K CB 0.136 32.615 32.500 -0.035 0.000 0.721 21 K HN 0.450 nan 8.250 nan 0.000 0.447 22 D N -2.218 118.170 120.400 -0.019 0.000 2.369 22 D HA 0.101 4.742 4.640 0.001 0.000 0.211 22 D C 0.817 177.119 176.300 0.004 0.000 1.077 22 D CA 0.609 54.605 54.000 -0.006 0.000 0.842 22 D CB -0.023 40.775 40.800 -0.003 0.000 0.947 22 D HN 0.141 nan 8.370 nan 0.000 0.509 23 G N 2.224 111.029 108.800 0.008 0.000 2.160 23 G HA2 -0.313 3.647 3.960 0.001 0.000 0.251 23 G HA3 -0.313 3.647 3.960 0.001 0.000 0.251 23 G C 0.564 175.492 174.900 0.046 0.000 1.008 23 G CA 0.557 45.676 45.100 0.031 0.000 0.724 23 G HN 0.559 nan 8.290 nan 0.000 0.514 24 D N -0.231 120.198 120.400 0.049 0.000 2.340 24 D HA 0.289 4.930 4.640 0.001 0.000 0.220 24 D C 1.733 178.086 176.300 0.089 0.000 1.039 24 D CA 0.741 54.774 54.000 0.054 0.000 0.866 24 D CB -0.522 40.302 40.800 0.040 0.000 0.913 24 D HN 1.584 nan 8.370 nan 0.000 0.523 25 G N 0.296 109.192 108.800 0.159 0.000 2.141 25 G HA2 -0.207 3.754 3.960 0.001 0.000 0.231 25 G HA3 -0.207 3.754 3.960 0.001 0.000 0.231 25 G C 0.301 175.411 174.900 0.350 0.000 0.984 25 G CA 0.480 45.730 45.100 0.251 0.000 0.660 25 G HN 0.873 nan 8.290 nan 0.000 0.525 26 T N -1.827 112.877 114.554 0.250 0.000 2.883 26 T HA 0.755 5.105 4.350 0.001 0.000 0.301 26 T C -0.569 174.149 174.700 0.031 0.000 1.158 26 T CA -0.869 61.352 62.100 0.203 0.000 1.007 26 T CB 2.570 71.504 68.868 0.110 0.000 1.186 26 T HN 0.641 nan 8.240 nan 0.000 0.499 27 I N 2.790 123.352 120.570 -0.014 0.000 2.378 27 I HA 0.475 4.646 4.170 0.001 0.000 0.291 27 I C 0.772 176.874 176.117 -0.025 0.000 0.992 27 I CA -0.698 60.544 61.300 -0.097 0.000 1.154 27 I CB 2.154 40.027 38.000 -0.213 0.000 1.315 27 I HN 0.993 nan 8.210 nan 0.000 0.448 28 T N -0.482 114.066 114.554 -0.011 0.000 2.937 28 T HA 0.241 4.592 4.350 0.001 0.000 0.283 28 T C 1.274 175.980 174.700 0.009 0.000 1.012 28 T CA -0.058 62.045 62.100 0.004 0.000 0.997 28 T CB 1.451 70.324 68.868 0.008 0.000 1.136 28 T HN 0.696 nan 8.240 nan 0.000 0.551 29 T N -1.558 113.003 114.554 0.012 0.000 2.833 29 T HA -0.075 4.275 4.350 0.001 0.000 0.269 29 T C 1.747 176.461 174.700 0.024 0.000 1.054 29 T CA 0.982 63.092 62.100 0.017 0.000 1.135 29 T CB -0.424 68.453 68.868 0.014 0.000 0.869 29 T HN 0.530 nan 8.240 nan 0.000 0.466 30 K N 1.058 121.470 120.400 0.019 0.000 2.228 30 K HA 0.131 4.452 4.320 0.001 0.000 0.202 30 K C 2.349 178.963 176.600 0.024 0.000 1.051 30 K CA 0.788 57.087 56.287 0.019 0.000 0.960 30 K CB -0.067 32.440 32.500 0.012 0.000 0.743 30 K HN 0.554 nan 8.250 nan 0.000 0.458 31 E N -0.281 119.936 120.200 0.028 0.000 2.076 31 E HA -0.144 4.206 4.350 0.001 0.000 0.190 31 E C 1.679 178.336 176.600 0.096 0.000 0.979 31 E CA 0.716 57.140 56.400 0.040 0.000 0.807 31 E CB -0.084 29.629 29.700 0.022 0.000 0.761 31 E HN 0.081 nan 8.360 nan 0.000 0.454 32 L N 1.058 122.352 121.223 0.120 0.000 2.013 32 L HA -0.153 4.188 4.340 0.001 0.000 0.212 32 L C 2.169 179.118 176.870 0.131 0.000 1.073 32 L CA 2.347 57.297 54.840 0.182 0.000 0.753 32 L CB -1.023 41.096 42.059 0.100 0.000 0.890 32 L HN 0.137 nan 8.230 nan 0.000 0.432 33 G N -2.245 106.599 108.800 0.073 0.000 2.440 33 G HA2 -0.275 3.685 3.960 0.001 0.000 0.218 33 G HA3 -0.275 3.685 3.960 0.001 0.000 0.218 33 G C 1.439 176.359 174.900 0.034 0.000 1.154 33 G CA 1.242 46.370 45.100 0.047 0.000 0.767 33 G HN 0.457 nan 8.290 nan 0.000 0.552 34 T N 0.653 115.223 114.554 0.026 0.000 2.867 34 T HA -0.066 4.285 4.350 0.001 0.000 0.268 34 T C 2.522 177.213 174.700 -0.015 0.000 1.057 34 T CA 1.147 63.249 62.100 0.002 0.000 1.136 34 T CB -0.105 68.759 68.868 -0.007 0.000 0.874 34 T HN 0.095 nan 8.240 nan 0.000 0.466 35 V N 1.572 121.477 119.914 -0.014 0.000 2.346 35 V HA -0.107 4.013 4.120 0.001 0.000 0.244 35 V C 2.592 178.668 176.094 -0.029 0.000 1.037 35 V CA 1.135 63.388 62.300 -0.078 0.000 1.029 35 V CB -0.534 31.162 31.823 -0.211 0.000 0.663 35 V HN 0.390 nan 8.190 nan 0.000 0.454 36 M N 0.023 119.643 119.600 0.033 0.000 2.073 36 M HA -0.192 4.289 4.480 0.001 0.000 0.258 36 M C 2.330 178.640 176.300 0.016 0.000 1.070 36 M CA 1.844 57.167 55.300 0.039 0.000 1.103 36 M CB -1.376 31.258 32.600 0.058 0.000 1.321 36 M HN 0.279 nan 8.290 nan 0.000 0.405 37 R N 0.382 120.889 120.500 0.011 0.000 2.139 37 R HA -0.136 4.204 4.340 0.001 0.000 0.243 37 R C 2.353 178.649 176.300 -0.006 0.000 1.145 37 R CA 1.897 57.998 56.100 0.003 0.000 0.976 37 R CB -0.656 29.645 30.300 0.002 0.000 0.866 37 R HN 0.574 nan 8.270 nan 0.000 0.449 38 S N 0.548 116.238 115.700 -0.017 0.000 2.453 38 S HA -0.020 4.450 4.470 0.001 0.000 0.231 38 S C 1.671 176.258 174.600 -0.021 0.000 1.005 38 S CA 0.688 58.873 58.200 -0.025 0.000 0.949 38 S CB -0.081 63.093 63.200 -0.042 0.000 0.774 38 S HN 0.254 nan 8.310 nan 0.000 0.510 39 L N 1.010 122.224 121.223 -0.015 0.000 2.653 39 L HA 0.419 4.760 4.340 0.001 0.000 0.231 39 L C 1.648 178.518 176.870 0.000 0.000 1.153 39 L CA 0.216 55.051 54.840 -0.007 0.000 0.933 39 L CB -0.422 41.636 42.059 -0.002 0.000 1.175 39 L HN 0.554 nan 8.230 nan 0.000 0.473 40 G N 0.327 109.127 108.800 0.000 0.000 2.157 40 G HA2 -0.226 3.735 3.960 0.001 0.000 0.248 40 G HA3 -0.226 3.735 3.960 0.001 0.000 0.248 40 G C 0.113 175.017 174.900 0.006 0.000 0.979 40 G CA -0.009 45.092 45.100 0.002 0.000 0.650 40 G HN 0.508 nan 8.290 nan 0.000 0.529 41 Q N -0.249 119.557 119.800 0.010 0.000 2.316 41 Q HA 0.647 4.988 4.340 0.001 0.000 0.264 41 Q C -1.079 174.930 176.000 0.014 0.000 0.987 41 Q CA -0.925 54.886 55.803 0.014 0.000 0.852 41 Q CB 1.266 30.015 28.738 0.019 0.000 1.287 41 Q HN 0.193 nan 8.270 nan 0.000 0.448 42 N N 3.097 121.805 118.700 0.012 0.000 2.936 42 N HA 0.312 5.053 4.740 0.001 0.000 0.243 42 N C -2.575 172.943 175.510 0.014 0.000 1.149 42 N CA -1.113 51.944 53.050 0.012 0.000 0.914 42 N CB 0.862 39.354 38.487 0.008 0.000 1.179 42 N HN 0.439 nan 8.380 nan 0.000 0.502 43 P HA 0.159 nan 4.420 nan 0.000 0.274 43 P C 0.157 177.466 177.300 0.015 0.000 1.231 43 P CA -0.517 62.593 63.100 0.018 0.000 0.790 43 P CB 0.556 32.270 31.700 0.023 0.000 0.951 44 T N -2.252 112.310 114.554 0.013 0.000 2.849 44 T HA 0.144 4.495 4.350 0.001 0.000 0.284 44 T C 1.179 175.887 174.700 0.012 0.000 1.004 44 T CA -0.362 61.745 62.100 0.011 0.000 1.021 44 T CB 0.935 69.808 68.868 0.008 0.000 1.013 44 T HN 0.334 nan 8.240 nan 0.000 0.527 45 E N 1.202 121.409 120.200 0.010 0.000 2.097 45 E HA -0.144 4.207 4.350 0.001 0.000 0.196 45 E C 2.230 178.835 176.600 0.009 0.000 1.000 45 E CA 2.008 58.414 56.400 0.010 0.000 0.804 45 E CB -0.995 28.710 29.700 0.009 0.000 0.740 45 E HN 0.813 nan 8.360 nan 0.000 0.454 46 A N 0.539 123.363 122.820 0.008 0.000 1.933 46 A HA -0.208 4.112 4.320 0.001 0.000 0.218 46 A C 2.064 179.653 177.584 0.007 0.000 1.175 46 A CA 1.732 53.773 52.037 0.007 0.000 0.628 46 A CB -0.553 18.450 19.000 0.006 0.000 0.814 46 A HN 0.385 nan 8.150 nan 0.000 0.444 47 E N -0.148 120.057 120.200 0.009 0.000 2.072 47 E HA -0.130 4.220 4.350 0.001 0.000 0.191 47 E C 1.925 178.533 176.600 0.013 0.000 0.985 47 E CA 1.091 57.498 56.400 0.011 0.000 0.801 47 E CB -0.307 29.400 29.700 0.013 0.000 0.750 47 E HN 0.633 nan 8.360 nan 0.000 0.452 48 L N 0.771 122.003 121.223 0.016 0.000 2.083 48 L HA -0.236 4.104 4.340 0.001 0.000 0.209 48 L C 2.688 179.566 176.870 0.012 0.000 1.083 48 L CA 1.035 55.886 54.840 0.018 0.000 0.752 48 L CB -0.282 41.790 42.059 0.021 0.000 0.899 48 L HN 0.116 nan 8.230 nan 0.000 0.433 49 Q N 0.148 119.954 119.800 0.009 0.000 2.119 49 Q HA -0.199 4.142 4.340 0.001 0.000 0.201 49 Q C 1.734 177.736 176.000 0.003 0.000 0.972 49 Q CA 1.609 57.416 55.803 0.006 0.000 0.847 49 Q CB -0.081 28.660 28.738 0.005 0.000 0.903 49 Q HN 0.407 nan 8.270 nan 0.000 0.433 50 D N -0.722 119.680 120.400 0.003 0.000 2.117 50 D HA -0.130 4.511 4.640 0.001 0.000 0.198 50 D C 1.796 178.095 176.300 -0.002 0.000 0.982 50 D CA 1.219 55.219 54.000 0.001 0.000 0.828 50 D CB -0.139 40.662 40.800 0.002 0.000 0.967 50 D HN 0.397 nan 8.370 nan 0.000 0.464 51 M N 0.177 119.777 119.600 0.001 0.000 2.117 51 M HA -0.124 4.357 4.480 0.001 0.000 0.262 51 M C 2.149 178.442 176.300 -0.011 0.000 1.065 51 M CA 1.013 56.311 55.300 -0.004 0.000 1.114 51 M CB -0.095 32.507 32.600 0.005 0.000 1.361 51 M HN -0.006 nan 8.290 nan 0.000 0.408 52 I N 0.626 121.192 120.570 -0.008 0.000 2.252 52 I HA -0.253 3.917 4.170 0.001 0.000 0.245 52 I C 1.766 177.878 176.117 -0.008 0.000 1.102 52 I CA 1.645 62.939 61.300 -0.010 0.000 1.385 52 I CB -1.426 36.572 38.000 -0.003 0.000 1.064 52 I HN 0.463 nan 8.210 nan 0.000 0.414 53 N N 0.693 119.389 118.700 -0.006 0.000 2.223 53 N HA -0.227 4.513 4.740 0.001 0.000 0.185 53 N C 1.854 177.357 175.510 -0.011 0.000 1.016 53 N CA 0.835 53.881 53.050 -0.006 0.000 0.863 53 N CB -0.092 38.392 38.487 -0.005 0.000 0.983 53 N HN 0.477 nan 8.380 nan 0.000 0.429 54 E N 1.287 121.478 120.200 -0.014 0.000 2.160 54 E HA -0.159 4.191 4.350 0.001 0.000 0.195 54 E C 1.376 177.959 176.600 -0.027 0.000 0.991 54 E CA 1.197 57.585 56.400 -0.020 0.000 0.810 54 E CB 0.209 29.897 29.700 -0.020 0.000 0.742 54 E HN 0.164 nan 8.360 nan 0.000 0.466 55 V N 0.721 120.619 119.914 -0.026 0.000 3.523 55 V HA -0.015 4.106 4.120 0.001 0.000 0.255 55 V C 0.598 176.680 176.094 -0.019 0.000 1.226 55 V CA 0.488 62.769 62.300 -0.032 0.000 1.092 55 V CB 0.295 32.098 31.823 -0.034 0.000 0.817 55 V HN 0.125 nan 8.190 nan 0.000 0.458 56 D N 1.384 121.778 120.400 -0.010 0.000 2.441 56 D HA 0.295 4.935 4.640 0.001 0.000 0.243 56 D C 1.225 177.521 176.300 -0.007 0.000 1.257 56 D CA 0.612 54.610 54.000 -0.002 0.000 1.027 56 D CB 1.140 41.941 40.800 0.002 0.000 1.084 56 D HN 0.243 nan 8.370 nan 0.000 0.514 57 A N 3.659 126.473 122.820 -0.011 0.000 1.930 57 A HA -0.173 4.148 4.320 0.001 0.000 0.217 57 A C 1.684 179.262 177.584 -0.010 0.000 1.175 57 A CA 1.471 53.499 52.037 -0.015 0.000 0.627 57 A CB -0.173 18.813 19.000 -0.023 0.000 0.815 57 A HN 0.599 nan 8.150 nan 0.000 0.443 58 D N -2.313 118.084 120.400 -0.005 0.000 2.349 58 D HA 0.266 4.907 4.640 0.001 0.000 0.215 58 D C 1.163 177.463 176.300 0.001 0.000 1.016 58 D CA 0.916 54.915 54.000 -0.002 0.000 0.870 58 D CB -0.566 40.235 40.800 0.001 0.000 0.917 58 D HN 0.811 nan 8.370 nan 0.000 0.524 59 G N 1.584 110.385 108.800 0.002 0.000 2.143 59 G HA2 -0.351 3.610 3.960 0.001 0.000 0.249 59 G HA3 -0.351 3.610 3.960 0.001 0.000 0.249 59 G C 0.738 175.641 174.900 0.005 0.000 0.981 59 G CA 0.414 45.515 45.100 0.002 0.000 0.665 59 G HN 0.564 nan 8.290 nan 0.000 0.528 60 N N 0.498 119.204 118.700 0.009 0.000 2.398 60 N HA 0.351 5.092 4.740 0.001 0.000 0.188 60 N C 1.692 177.210 175.510 0.013 0.000 1.122 60 N CA 0.968 54.025 53.050 0.012 0.000 0.866 60 N CB -0.174 38.322 38.487 0.015 0.000 0.970 60 N HN 1.654 nan 8.380 nan 0.000 0.462 61 G N -0.774 108.033 108.800 0.012 0.000 2.175 61 G HA2 -0.257 3.704 3.960 0.001 0.000 0.244 61 G HA3 -0.257 3.704 3.960 0.001 0.000 0.244 61 G C 0.084 174.993 174.900 0.015 0.000 0.982 61 G CA 0.644 45.751 45.100 0.011 0.000 0.641 61 G HN 0.927 nan 8.290 nan 0.000 0.527 62 T N -1.877 112.690 114.554 0.022 0.000 2.883 62 T HA 0.743 5.093 4.350 0.001 0.000 0.296 62 T C -0.780 173.948 174.700 0.046 0.000 1.117 62 T CA -0.994 61.125 62.100 0.031 0.000 1.006 62 T CB 2.363 71.254 68.868 0.038 0.000 1.191 62 T HN 0.491 nan 8.240 nan 0.000 0.508 63 I N 3.424 124.033 120.570 0.066 0.000 2.330 63 I HA 0.397 4.568 4.170 0.001 0.000 0.289 63 I C 0.083 176.327 176.117 0.211 0.000 1.001 63 I CA -0.824 60.541 61.300 0.108 0.000 1.193 63 I CB 0.504 38.563 38.000 0.097 0.000 1.345 63 I HN 0.881 nan 8.210 nan 0.000 0.461 64 D N 4.654 125.160 120.400 0.176 0.000 2.507 64 D HA 0.133 4.774 4.640 0.001 0.000 0.280 64 D C 0.900 177.252 176.300 0.088 0.000 1.219 64 D CA -0.441 53.670 54.000 0.185 0.000 1.085 64 D CB 0.495 41.343 40.800 0.080 0.000 1.134 64 D HN 0.299 nan 8.370 nan 0.000 0.583 65 F N 0.033 119.737 119.950 -0.409 0.000 2.187 65 F HA 0.153 4.680 4.527 0.001 0.000 0.295 65 F C -1.138 174.546 175.800 -0.193 0.000 1.091 65 F CA 0.245 57.869 58.000 -0.626 0.000 1.308 65 F CB -1.103 37.356 39.000 -0.902 0.000 1.030 65 F HN 0.191 nan 8.300 nan 0.000 0.487 66 P HA -0.206 nan 4.420 nan 0.000 0.216 66 P C 1.189 178.372 177.300 -0.194 0.000 1.150 66 P CA 2.183 65.152 63.100 -0.218 0.000 0.843 66 P CB -0.067 31.580 31.700 -0.087 0.000 0.787 67 E N -2.104 118.038 120.200 -0.096 0.000 2.106 67 E HA -0.158 4.193 4.350 0.001 0.000 0.192 67 E C 1.755 178.331 176.600 -0.040 0.000 0.984 67 E CA 0.709 57.079 56.400 -0.050 0.000 0.806 67 E CB -0.532 29.174 29.700 0.009 0.000 0.750 67 E HN 0.260 nan 8.360 nan 0.000 0.458 68 F N 1.007 120.835 119.950 -0.204 0.000 2.259 68 F HA -0.044 4.484 4.527 0.002 0.000 0.298 68 F C 1.834 177.391 175.800 -0.405 0.000 1.088 68 F CA 0.747 58.625 58.000 -0.203 0.000 1.358 68 F CB 0.104 39.118 39.000 0.024 0.000 1.040 68 F HN -0.077 nan 8.300 nan 0.000 0.505 69 L N -0.820 120.137 121.223 -0.443 0.000 2.046 69 L HA -0.246 4.095 4.340 0.001 0.000 0.208 69 L C 2.671 179.239 176.870 -0.503 0.000 1.077 69 L CA 1.474 55.910 54.840 -0.673 0.000 0.747 69 L CB -0.775 40.874 42.059 -0.683 0.000 0.896 69 L HN 0.098 nan 8.230 nan 0.000 0.432 70 S N -0.147 115.358 115.700 -0.326 0.000 2.365 70 S HA -0.246 4.225 4.470 0.001 0.000 0.225 70 S C 1.779 176.240 174.600 -0.232 0.000 1.039 70 S CA 1.861 59.924 58.200 -0.230 0.000 1.033 70 S CB -0.381 62.724 63.200 -0.158 0.000 0.887 70 S HN 0.309 nan 8.310 nan 0.000 0.447 71 L N 1.522 122.590 121.223 -0.259 0.000 1.989 71 L HA -0.072 4.268 4.340 0.001 0.000 0.211 71 L C 2.096 178.779 176.870 -0.312 0.000 1.071 71 L CA 1.969 56.653 54.840 -0.259 0.000 0.749 71 L CB -0.666 41.229 42.059 -0.273 0.000 0.890 71 L HN 0.238 nan 8.230 nan 0.000 0.431 72 M N -0.481 118.825 119.600 -0.489 0.000 2.279 72 M HA -0.101 4.379 4.480 0.001 0.000 0.264 72 M C 2.344 178.510 176.300 -0.224 0.000 1.062 72 M CA 1.602 56.641 55.300 -0.434 0.000 1.099 72 M CB -1.789 30.377 32.600 -0.724 0.000 1.394 72 M HN 0.511 nan 8.290 nan 0.000 0.426 73 A N 0.294 122.966 122.820 -0.247 0.000 1.854 73 A HA -0.132 4.189 4.320 0.001 0.000 0.214 73 A C 2.351 179.894 177.584 -0.068 0.000 1.192 73 A CA 1.274 53.245 52.037 -0.109 0.000 0.611 73 A CB -0.512 18.414 19.000 -0.124 0.000 0.832 73 A HN 0.415 nan 8.150 nan 0.000 0.442 74 R N -0.481 119.963 120.500 -0.093 0.000 2.083 74 R HA -0.128 4.213 4.340 0.001 0.000 0.237 74 R C 2.334 178.606 176.300 -0.047 0.000 1.137 74 R CA 1.512 57.574 56.100 -0.064 0.000 0.951 74 R CB -0.287 29.970 30.300 -0.071 0.000 0.851 74 R HN 0.307 nan 8.270 nan 0.000 0.434 75 K N 0.803 121.164 120.400 -0.065 0.000 2.032 75 K HA -0.117 4.204 4.320 0.001 0.000 0.209 75 K C 2.031 178.626 176.600 -0.008 0.000 1.048 75 K CA 1.722 57.984 56.287 -0.041 0.000 0.927 75 K CB -0.091 32.370 32.500 -0.064 0.000 0.712 75 K HN 0.167 nan 8.250 nan 0.000 0.441 76 M N 0.436 120.040 119.600 0.007 0.000 2.319 76 M HA -0.094 4.386 4.480 0.001 0.000 0.265 76 M C 2.145 178.464 176.300 0.031 0.000 1.068 76 M CA 1.154 56.476 55.300 0.036 0.000 1.118 76 M CB -0.089 32.555 32.600 0.073 0.000 1.395 76 M HN 0.015 nan 8.290 nan 0.000 0.435 77 K N 1.021 121.433 120.400 0.020 0.000 2.026 77 K HA -0.185 4.136 4.320 0.001 0.000 0.208 77 K C 1.625 178.235 176.600 0.018 0.000 1.048 77 K CA 1.613 57.910 56.287 0.017 0.000 0.929 77 K CB 0.007 32.510 32.500 0.005 0.000 0.713 77 K HN 0.383 nan 8.250 nan 0.000 0.439 78 E N 0.316 120.523 120.200 0.011 0.000 2.110 78 E HA -0.230 4.121 4.350 0.001 0.000 0.193 78 E C 2.148 178.765 176.600 0.029 0.000 0.988 78 E CA 1.073 57.482 56.400 0.016 0.000 0.804 78 E CB 0.024 29.728 29.700 0.007 0.000 0.745 78 E HN 0.388 nan 8.360 nan 0.000 0.458 79 Q N 0.530 120.348 119.800 0.029 0.000 2.230 79 Q HA -0.169 4.172 4.340 0.001 0.000 0.202 79 Q C 1.180 177.206 176.000 0.043 0.000 0.963 79 Q CA 1.023 56.848 55.803 0.036 0.000 0.866 79 Q CB 0.254 29.013 28.738 0.034 0.000 0.931 79 Q HN 0.201 nan 8.270 nan 0.000 0.452 80 D N 0.047 120.472 120.400 0.041 0.000 2.077 80 D HA -0.132 4.509 4.640 0.001 0.000 0.196 80 D C 2.065 178.398 176.300 0.055 0.000 0.986 80 D CA 1.862 55.889 54.000 0.045 0.000 0.829 80 D CB -0.343 40.480 40.800 0.039 0.000 0.983 80 D HN 0.293 nan 8.370 nan 0.000 0.453 81 S N 0.439 116.169 115.700 0.051 0.000 2.419 81 S HA -0.169 4.301 4.470 0.001 0.000 0.235 81 S C 1.801 176.452 174.600 0.086 0.000 1.019 81 S CA 0.938 59.174 58.200 0.060 0.000 0.982 81 S CB -0.283 62.942 63.200 0.042 0.000 0.789 81 S HN 0.277 nan 8.310 nan 0.000 0.490 82 E N 1.271 121.523 120.200 0.087 0.000 2.152 82 E HA -0.133 4.218 4.350 0.001 0.000 0.192 82 E C 1.992 178.672 176.600 0.133 0.000 0.983 82 E CA 0.854 57.329 56.400 0.125 0.000 0.818 82 E CB -0.051 29.713 29.700 0.107 0.000 0.758 82 E HN 0.701 nan 8.360 nan 0.000 0.467 83 E N 0.435 120.691 120.200 0.094 0.000 2.077 83 E HA -0.206 4.144 4.350 0.001 0.000 0.193 83 E C 1.980 178.647 176.600 0.112 0.000 0.989 83 E CA 1.068 57.518 56.400 0.084 0.000 0.800 83 E CB -0.007 29.729 29.700 0.061 0.000 0.746 83 E HN 0.316 nan 8.360 nan 0.000 0.452 84 E N 0.815 121.087 120.200 0.119 0.000 2.038 84 E HA -0.185 4.166 4.350 0.001 0.000 0.195 84 E C 2.223 178.954 176.600 0.219 0.000 1.000 84 E CA 0.954 57.438 56.400 0.141 0.000 0.803 84 E CB -0.106 29.663 29.700 0.114 0.000 0.750 84 E HN 0.197 nan 8.360 nan 0.000 0.448 85 L N 0.609 121.989 121.223 0.262 0.000 2.083 85 L HA -0.192 4.148 4.340 0.001 0.000 0.209 85 L C 2.428 179.628 176.870 0.550 0.000 1.083 85 L CA 0.905 56.003 54.840 0.430 0.000 0.752 85 L CB -0.380 41.890 42.059 0.352 0.000 0.899 85 L HN 0.186 nan 8.230 nan 0.000 0.433 86 I N -0.521 120.273 120.570 0.373 0.000 2.315 86 I HA -0.241 3.930 4.170 0.001 0.000 0.248 86 I C 2.446 178.679 176.117 0.193 0.000 1.117 86 I CA 1.188 62.612 61.300 0.207 0.000 1.404 86 I CB -0.262 37.741 38.000 0.005 0.000 1.071 86 I HN 0.282 nan 8.210 nan 0.000 0.419 87 E N 0.968 121.272 120.200 0.174 0.000 2.072 87 E HA -0.186 4.165 4.350 0.001 0.000 0.191 87 E C 2.378 179.068 176.600 0.151 0.000 0.985 87 E CA 1.283 57.761 56.400 0.130 0.000 0.801 87 E CB -0.135 29.628 29.700 0.104 0.000 0.750 87 E HN 0.504 nan 8.360 nan 0.000 0.452 88 A N 0.807 123.774 122.820 0.244 0.000 1.930 88 A HA -0.157 4.164 4.320 0.001 0.000 0.217 88 A C 1.918 179.638 177.584 0.226 0.000 1.175 88 A CA 0.780 52.996 52.037 0.299 0.000 0.627 88 A CB -0.632 18.685 19.000 0.528 0.000 0.815 88 A HN 0.302 nan 8.150 nan 0.000 0.443 89 F N 0.745 120.620 119.950 -0.125 0.000 2.134 89 F HA -0.146 4.381 4.527 0.001 0.000 0.299 89 F C 2.000 177.728 175.800 -0.120 0.000 1.097 89 F CA 2.136 59.877 58.000 -0.431 0.000 1.264 89 F CB -0.068 38.752 39.000 -0.300 0.000 1.001 89 F HN 0.110 nan 8.300 nan 0.000 0.479 90 K N -0.214 120.216 120.400 0.049 0.000 2.288 90 K HA -0.074 4.246 4.320 0.001 0.000 0.201 90 K C 2.081 178.619 176.600 -0.103 0.000 1.048 90 K CA 1.118 57.383 56.287 -0.037 0.000 0.956 90 K CB -0.263 32.258 32.500 0.035 0.000 0.746 90 K HN 0.398 nan 8.250 nan 0.000 0.461 91 V N -1.126 118.729 119.914 -0.098 0.000 2.379 91 V HA -0.149 3.971 4.120 0.001 0.000 0.245 91 V C 1.755 177.706 176.094 -0.239 0.000 1.044 91 V CA 1.324 63.523 62.300 -0.168 0.000 1.036 91 V CB -0.578 31.124 31.823 -0.201 0.000 0.664 91 V HN 0.073 nan 8.190 nan 0.000 0.453 92 F N 1.481 121.292 119.950 -0.232 0.000 2.186 92 F HA 0.063 4.589 4.527 -0.003 0.000 0.299 92 F C 1.561 177.162 175.800 -0.333 0.000 1.090 92 F CA 1.796 59.641 58.000 -0.258 0.000 1.307 92 F CB -0.391 38.425 39.000 -0.308 0.000 1.019 92 F HN 0.287 nan 8.300 nan 0.000 0.489 93 D N 0.279 120.489 120.400 -0.317 0.000 2.608 93 D HA 0.062 4.703 4.640 0.001 0.000 0.224 93 D C 1.373 177.568 176.300 -0.174 0.000 1.123 93 D CA 0.102 53.905 54.000 -0.329 0.000 1.030 93 D CB -0.037 40.419 40.800 -0.573 0.000 1.093 93 D HN 0.099 nan 8.370 nan 0.000 0.497 94 R N 0.754 121.174 120.500 -0.133 0.000 2.139 94 R HA -0.145 4.195 4.340 0.001 0.000 0.243 94 R C 1.022 177.265 176.300 -0.095 0.000 1.145 94 R CA 1.651 57.676 56.100 -0.126 0.000 0.976 94 R CB -0.015 30.188 30.300 -0.162 0.000 0.866 94 R HN 0.420 nan 8.270 nan 0.000 0.449 95 D N -1.223 119.134 120.400 -0.071 0.000 2.339 95 D HA 0.047 4.688 4.640 0.001 0.000 0.217 95 D C 0.956 177.238 176.300 -0.030 0.000 1.050 95 D CA 0.588 54.561 54.000 -0.045 0.000 0.856 95 D CB 0.134 40.917 40.800 -0.027 0.000 0.922 95 D HN 0.220 nan 8.370 nan 0.000 0.518 96 G N 2.005 110.783 108.800 -0.037 0.000 2.225 96 G HA2 -0.382 3.578 3.960 0.001 0.000 0.267 96 G HA3 -0.382 3.578 3.960 0.001 0.000 0.267 96 G C 0.740 175.652 174.900 0.020 0.000 1.024 96 G CA 0.588 45.681 45.100 -0.011 0.000 0.784 96 G HN 0.592 nan 8.290 nan 0.000 0.507 97 N N -0.024 118.692 118.700 0.026 0.000 2.336 97 N HA 0.336 5.076 4.740 0.001 0.000 0.189 97 N C 1.647 177.205 175.510 0.081 0.000 1.113 97 N CA 0.914 53.989 53.050 0.042 0.000 0.858 97 N CB -0.051 38.453 38.487 0.029 0.000 0.970 97 N HN 1.563 nan 8.380 nan 0.000 0.471 98 G N -0.160 108.729 108.800 0.148 0.000 2.194 98 G HA2 -0.190 3.771 3.960 0.001 0.000 0.236 98 G HA3 -0.190 3.771 3.960 0.001 0.000 0.236 98 G C -0.472 174.652 174.900 0.374 0.000 0.987 98 G CA 0.189 45.448 45.100 0.266 0.000 0.635 98 G HN 0.316 nan 8.290 nan 0.000 0.520 99 L N 1.085 122.444 121.223 0.226 0.000 2.409 99 L HA 0.588 4.928 4.340 0.001 0.000 0.272 99 L C 0.176 177.133 176.870 0.145 0.000 0.980 99 L CA -1.080 53.903 54.840 0.238 0.000 0.826 99 L CB 2.049 44.210 42.059 0.170 0.000 1.268 99 L HN 0.031 nan 8.230 nan 0.000 0.407 100 I N 2.532 123.154 120.570 0.087 0.000 2.379 100 I HA 0.120 4.291 4.170 0.001 0.000 0.290 100 I C 0.891 177.020 176.117 0.021 0.000 1.063 100 I CA 0.222 61.513 61.300 -0.015 0.000 1.351 100 I CB 1.088 39.028 38.000 -0.100 0.000 1.410 100 I HN 0.698 nan 8.210 nan 0.000 0.505 101 S N 5.026 120.707 115.700 -0.032 0.000 2.713 101 S HA 0.538 5.009 4.470 0.001 0.000 0.277 101 S C 1.188 175.698 174.600 -0.149 0.000 1.168 101 S CA -0.214 57.843 58.200 -0.239 0.000 0.994 101 S CB 1.658 64.764 63.200 -0.157 0.000 1.054 101 S HN 0.657 nan 8.310 nan 0.000 0.555 102 A N 0.642 123.356 122.820 -0.177 0.000 1.933 102 A HA 0.204 4.525 4.320 0.001 0.000 0.218 102 A C 2.335 179.907 177.584 -0.021 0.000 1.175 102 A CA 1.668 53.658 52.037 -0.078 0.000 0.628 102 A CB -1.679 17.273 19.000 -0.080 0.000 0.814 102 A HN 1.290 nan 8.150 nan 0.000 0.444 103 A N -0.088 122.720 122.820 -0.020 0.000 1.902 103 A HA -0.162 4.158 4.320 0.001 0.000 0.217 103 A C 1.908 179.524 177.584 0.053 0.000 1.181 103 A CA 1.657 53.707 52.037 0.021 0.000 0.623 103 A CB -0.479 18.528 19.000 0.012 0.000 0.818 103 A HN 0.633 nan 8.150 nan 0.000 0.443 104 E N -0.788 119.429 120.200 0.029 0.000 2.072 104 E HA -0.161 4.189 4.350 0.001 0.000 0.191 104 E C 1.927 178.607 176.600 0.133 0.000 0.985 104 E CA 1.208 57.637 56.400 0.049 0.000 0.801 104 E CB -0.231 29.474 29.700 0.009 0.000 0.750 104 E HN 0.509 nan 8.360 nan 0.000 0.452 105 L N 1.126 122.425 121.223 0.126 0.000 2.141 105 L HA -0.092 4.248 4.340 0.001 0.000 0.209 105 L C 2.209 179.184 176.870 0.176 0.000 1.094 105 L CA 1.616 56.579 54.840 0.205 0.000 0.763 105 L CB -0.183 41.932 42.059 0.094 0.000 0.908 105 L HN -0.095 nan 8.230 nan 0.000 0.437 106 R N -1.720 118.847 120.500 0.111 0.000 2.090 106 R HA -0.185 4.156 4.340 0.001 0.000 0.228 106 R C 2.479 178.827 176.300 0.080 0.000 1.110 106 R CA 1.103 57.251 56.100 0.081 0.000 0.973 106 R CB -0.422 29.907 30.300 0.049 0.000 0.869 106 R HN 0.564 nan 8.270 nan 0.000 0.440 107 H N 0.201 119.285 119.070 0.023 0.000 2.321 107 H HA -0.073 4.485 4.556 0.003 0.000 0.300 107 H C 1.839 177.161 175.328 -0.011 0.000 1.087 107 H CA 1.950 57.999 56.048 0.002 0.000 1.319 107 H CB 0.021 29.778 29.762 -0.009 0.000 1.379 107 H HN 0.043 nan 8.280 nan 0.000 0.501 108 V N 1.236 121.260 119.914 0.184 0.000 2.515 108 V HA -0.237 3.883 4.120 0.001 0.000 0.250 108 V C 2.800 178.904 176.094 0.016 0.000 1.058 108 V CA 1.402 63.724 62.300 0.036 0.000 1.064 108 V CB -0.487 31.234 31.823 -0.169 0.000 0.675 108 V HN 0.348 nan 8.190 nan 0.000 0.461 109 M N 0.709 120.363 119.600 0.089 0.000 2.229 109 M HA -0.107 4.374 4.480 0.001 0.000 0.264 109 M C 2.476 178.782 176.300 0.010 0.000 1.063 109 M CA 2.226 57.571 55.300 0.075 0.000 1.114 109 M CB -1.609 31.050 32.600 0.098 0.000 1.387 109 M HN 0.707 nan 8.290 nan 0.000 0.420 110 T N -1.914 112.619 114.554 -0.034 0.000 2.777 110 T HA -0.103 4.247 4.350 0.001 0.000 0.266 110 T C 1.525 176.176 174.700 -0.083 0.000 1.040 110 T CA 1.645 63.701 62.100 -0.074 0.000 1.141 110 T CB -0.857 67.934 68.868 -0.128 0.000 0.868 110 T HN 0.457 nan 8.240 nan 0.000 0.444 111 N N 1.199 119.838 118.700 -0.102 0.000 2.381 111 N HA 0.120 4.860 4.740 0.001 0.000 0.182 111 N C 1.374 176.857 175.510 -0.044 0.000 1.025 111 N CA 0.545 53.551 53.050 -0.073 0.000 0.888 111 N CB -0.342 38.109 38.487 -0.060 0.000 0.965 111 N HN 0.365 nan 8.380 nan 0.000 0.438 112 L N -0.403 120.802 121.223 -0.031 0.000 2.591 112 L HA 0.205 4.546 4.340 0.001 0.000 0.228 112 L C 1.105 177.973 176.870 -0.004 0.000 1.133 112 L CA -0.035 54.798 54.840 -0.011 0.000 0.880 112 L CB -0.033 42.032 42.059 0.010 0.000 1.033 112 L HN 0.232 nan 8.230 nan 0.000 0.450 113 G N -0.130 108.662 108.800 -0.013 0.000 2.131 113 G HA2 -0.185 3.775 3.960 0.001 0.000 0.223 113 G HA3 -0.185 3.775 3.960 0.001 0.000 0.223 113 G C -0.066 174.831 174.900 -0.004 0.000 0.990 113 G CA -0.465 44.629 45.100 -0.011 0.000 0.671 113 G HN 0.254 nan 8.290 nan 0.000 0.521 114 E N 0.925 121.124 120.200 -0.001 0.000 2.149 114 E HA 0.273 4.623 4.350 0.001 0.000 0.255 114 E C -0.008 176.592 176.600 -0.000 0.000 0.888 114 E CA -0.467 55.937 56.400 0.006 0.000 0.742 114 E CB 0.836 30.550 29.700 0.023 0.000 1.164 114 E HN 0.453 nan 8.360 nan 0.000 0.422 115 K N 3.727 124.123 120.400 -0.006 0.000 2.250 115 K HA 0.333 4.654 4.320 0.001 0.000 0.285 115 K C 0.106 176.705 176.600 -0.002 0.000 1.097 115 K CA -0.155 56.126 56.287 -0.010 0.000 0.913 115 K CB 0.613 33.104 32.500 -0.015 0.000 1.179 115 K HN 0.256 nan 8.250 nan 0.000 0.462 116 L N 2.408 123.633 121.223 0.003 0.000 2.322 116 L HA 0.265 4.606 4.340 0.001 0.000 0.279 116 L C 1.080 177.952 176.870 0.005 0.000 1.036 116 L CA -0.841 54.004 54.840 0.007 0.000 0.807 116 L CB 1.564 43.633 42.059 0.017 0.000 1.226 116 L HN 0.634 nan 8.230 nan 0.000 0.433 117 T N -2.960 111.596 114.554 0.004 0.000 2.766 117 T HA 0.045 4.395 4.350 0.001 0.000 0.295 117 T C 0.705 175.407 174.700 0.004 0.000 1.024 117 T CA -0.642 61.460 62.100 0.003 0.000 1.018 117 T CB 0.859 69.728 68.868 0.002 0.000 1.002 117 T HN 0.508 nan 8.240 nan 0.000 0.532 118 D N -0.007 120.394 120.400 0.003 0.000 2.178 118 D HA -0.068 4.572 4.640 0.001 0.000 0.201 118 D C 1.635 177.935 176.300 0.000 0.000 0.980 118 D CA 1.144 55.145 54.000 0.001 0.000 0.842 118 D CB -0.357 40.444 40.800 0.000 0.000 0.948 118 D HN 0.775 nan 8.370 nan 0.000 0.472 119 D N 0.685 121.086 120.400 0.001 0.000 2.117 119 D HA -0.116 4.524 4.640 0.001 0.000 0.198 119 D C 1.804 178.105 176.300 0.001 0.000 0.982 119 D CA 0.926 54.926 54.000 0.000 0.000 0.828 119 D CB 0.195 40.995 40.800 0.001 0.000 0.967 119 D HN 0.192 nan 8.370 nan 0.000 0.464 120 E N -0.478 119.724 120.200 0.002 0.000 2.051 120 E HA -0.134 4.217 4.350 0.001 0.000 0.192 120 E C 2.281 178.883 176.600 0.004 0.000 0.991 120 E CA 0.925 57.327 56.400 0.004 0.000 0.799 120 E CB 0.051 29.754 29.700 0.006 0.000 0.748 120 E HN 0.152 nan 8.360 nan 0.000 0.449 121 V N 1.993 121.911 119.914 0.006 0.000 2.427 121 V HA -0.219 3.902 4.120 0.001 0.000 0.248 121 V C 1.594 177.685 176.094 -0.004 0.000 1.051 121 V CA 1.782 64.085 62.300 0.005 0.000 1.048 121 V CB -0.395 31.433 31.823 0.010 0.000 0.666 121 V HN 0.202 nan 8.190 nan 0.000 0.456 122 D N -0.457 119.940 120.400 -0.006 0.000 2.178 122 D HA -0.160 4.481 4.640 0.001 0.000 0.202 122 D C 2.180 178.476 176.300 -0.006 0.000 0.974 122 D CA 1.001 54.995 54.000 -0.009 0.000 0.841 122 D CB -0.090 40.706 40.800 -0.007 0.000 0.953 122 D HN 0.505 nan 8.370 nan 0.000 0.478 123 E N 0.083 120.280 120.200 -0.004 0.000 2.072 123 E HA -0.104 4.247 4.350 0.001 0.000 0.191 123 E C 2.078 178.675 176.600 -0.006 0.000 0.985 123 E CA 0.507 56.905 56.400 -0.003 0.000 0.801 123 E CB 0.035 29.733 29.700 -0.002 0.000 0.750 123 E HN 0.251 nan 8.360 nan 0.000 0.452 124 M N 0.286 119.882 119.600 -0.006 0.000 2.159 124 M HA -0.154 4.327 4.480 0.001 0.000 0.263 124 M C 2.307 178.599 176.300 -0.013 0.000 1.063 124 M CA 1.205 56.499 55.300 -0.010 0.000 1.110 124 M CB -0.138 32.458 32.600 -0.006 0.000 1.374 124 M HN 0.160 nan 8.290 nan 0.000 0.411 125 I N -0.698 119.865 120.570 -0.011 0.000 2.252 125 I HA -0.261 3.909 4.170 0.001 0.000 0.245 125 I C 2.558 178.676 176.117 0.001 0.000 1.102 125 I CA 1.217 62.513 61.300 -0.007 0.000 1.385 125 I CB -0.398 37.592 38.000 -0.017 0.000 1.064 125 I HN 0.281 nan 8.210 nan 0.000 0.414 126 R N 0.713 121.212 120.500 -0.001 0.000 2.096 126 R HA -0.156 4.185 4.340 0.001 0.000 0.235 126 R C 2.097 178.397 176.300 -0.001 0.000 1.127 126 R CA 1.222 57.324 56.100 0.003 0.000 0.968 126 R CB -0.023 30.278 30.300 0.001 0.000 0.861 126 R HN 0.385 nan 8.270 nan 0.000 0.440 127 E N -0.766 119.429 120.200 -0.007 0.000 2.204 127 E HA -0.140 4.211 4.350 0.001 0.000 0.194 127 E C 1.488 178.079 176.600 -0.016 0.000 0.989 127 E CA 1.065 57.458 56.400 -0.013 0.000 0.824 127 E CB 0.146 29.835 29.700 -0.018 0.000 0.756 127 E HN 0.363 nan 8.360 nan 0.000 0.477 128 A N 0.844 123.656 122.820 -0.013 0.000 2.115 128 A HA -0.011 4.310 4.320 0.001 0.000 0.211 128 A C 0.722 178.308 177.584 0.004 0.000 1.169 128 A CA -0.145 51.883 52.037 -0.015 0.000 0.787 128 A CB 0.317 19.310 19.000 -0.012 0.000 0.858 128 A HN 0.036 nan 8.150 nan 0.000 0.474 129 D N -0.374 120.036 120.400 0.015 0.000 2.351 129 D HA 0.384 5.025 4.640 0.001 0.000 0.251 129 D C 0.765 177.077 176.300 0.019 0.000 1.137 129 D CA 0.159 54.178 54.000 0.031 0.000 0.879 129 D CB 0.523 41.346 40.800 0.040 0.000 1.181 129 D HN 0.262 nan 8.370 nan 0.000 0.448 130 I N 1.695 122.277 120.570 0.021 0.000 3.300 130 I HA 0.007 4.178 4.170 0.001 0.000 0.279 130 I C 1.347 177.474 176.117 0.017 0.000 1.172 130 I CA 0.018 61.326 61.300 0.012 0.000 1.431 130 I CB 0.104 38.107 38.000 0.004 0.000 1.240 130 I HN 0.392 nan 8.210 nan 0.000 0.453 131 D N 1.014 121.429 120.400 0.025 0.000 2.349 131 D HA 0.039 4.679 4.640 0.001 0.000 0.224 131 D C 1.515 177.832 176.300 0.027 0.000 1.029 131 D CA 0.750 54.764 54.000 0.023 0.000 0.879 131 D CB -0.102 40.711 40.800 0.023 0.000 0.906 131 D HN 0.346 nan 8.370 nan 0.000 0.528 132 G N 1.657 110.478 108.800 0.035 0.000 2.143 132 G HA2 -0.307 3.653 3.960 0.001 0.000 0.248 132 G HA3 -0.307 3.653 3.960 0.001 0.000 0.248 132 G C 0.483 175.414 174.900 0.052 0.000 0.991 132 G CA 0.497 45.620 45.100 0.037 0.000 0.689 132 G HN 0.548 nan 8.290 nan 0.000 0.522 133 D N -0.276 120.167 120.400 0.072 0.000 2.339 133 D HA 0.341 4.982 4.640 0.001 0.000 0.217 133 D C 1.827 178.258 176.300 0.219 0.000 1.050 133 D CA 0.519 54.578 54.000 0.098 0.000 0.856 133 D CB -0.668 40.154 40.800 0.036 0.000 0.922 133 D HN 1.520 nan 8.370 nan 0.000 0.518 134 G N 0.099 108.998 108.800 0.165 0.000 2.166 134 G HA2 -0.287 3.674 3.960 0.001 0.000 0.260 134 G HA3 -0.287 3.674 3.960 0.001 0.000 0.260 134 G C -0.217 174.750 174.900 0.111 0.000 0.986 134 G CA 0.616 45.791 45.100 0.126 0.000 0.683 134 G HN 0.590 nan 8.290 nan 0.000 0.527 135 H N -1.141 117.951 119.070 0.036 0.000 2.710 135 H HA 0.713 5.270 4.556 0.002 0.000 0.361 135 H C 0.320 175.687 175.328 0.066 0.000 1.175 135 H CA -1.007 55.070 56.048 0.048 0.000 1.206 135 H CB 1.200 30.994 29.762 0.054 0.000 1.750 135 H HN 0.150 nan 8.280 nan 0.000 0.553 136 I N 2.506 123.200 120.570 0.208 0.000 2.307 136 I HA 0.184 4.354 4.170 0.001 0.000 0.289 136 I C 0.455 176.757 176.117 0.309 0.000 1.021 136 I CA -0.433 60.989 61.300 0.204 0.000 1.224 136 I CB 0.321 38.425 38.000 0.172 0.000 1.376 136 I HN 0.672 nan 8.210 nan 0.000 0.470 137 N N 4.433 123.287 118.700 0.257 0.000 2.431 137 N HA 0.066 4.806 4.740 0.001 0.000 0.289 137 N C 0.854 176.464 175.510 0.167 0.000 1.277 137 N CA -0.650 52.562 53.050 0.269 0.000 0.972 137 N CB 0.705 39.276 38.487 0.140 0.000 1.143 137 N HN 0.495 nan 8.380 nan 0.000 0.578 138 Y N -0.458 119.654 120.300 -0.314 0.000 2.263 138 Y HA -0.100 4.451 4.550 0.001 0.000 0.292 138 Y C 2.496 178.324 175.900 -0.120 0.000 1.130 138 Y CA 1.567 59.308 58.100 -0.598 0.000 1.179 138 Y CB -0.249 37.690 38.460 -0.868 0.000 0.998 138 Y HN 0.767 nan 8.280 nan 0.000 0.532 139 E N 0.223 120.336 120.200 -0.144 0.000 2.051 139 E HA -0.256 4.094 4.350 0.001 0.000 0.192 139 E C 1.897 178.423 176.600 -0.124 0.000 0.991 139 E CA 1.777 58.089 56.400 -0.147 0.000 0.799 139 E CB -0.123 29.553 29.700 -0.040 0.000 0.748 139 E HN 0.670 nan 8.360 nan 0.000 0.449 140 E N -0.315 119.864 120.200 -0.035 0.000 2.153 140 E HA -0.183 4.168 4.350 0.001 0.000 0.194 140 E C 1.819 178.409 176.600 -0.015 0.000 0.988 140 E CA 0.976 57.370 56.400 -0.010 0.000 0.811 140 E CB -0.230 29.497 29.700 0.046 0.000 0.746 140 E HN 0.298 nan 8.360 nan 0.000 0.466 141 F N 1.446 121.327 119.950 -0.115 0.000 2.102 141 F HA -0.225 4.301 4.527 -0.000 0.000 0.298 141 F C 2.228 177.915 175.800 -0.189 0.000 1.105 141 F CA 1.518 59.456 58.000 -0.103 0.000 1.239 141 F CB -0.341 38.697 39.000 0.063 0.000 0.991 141 F HN -0.073 nan 8.300 nan 0.000 0.474 142 V N -0.600 119.091 119.914 -0.372 0.000 2.358 142 V HA -0.213 3.908 4.120 0.001 0.000 0.246 142 V C 2.356 178.274 176.094 -0.294 0.000 1.047 142 V CA 1.933 63.990 62.300 -0.404 0.000 1.035 142 V CB -1.156 30.417 31.823 -0.417 0.000 0.658 142 V HN 0.316 nan 8.190 nan 0.000 0.452 143 R N -0.695 119.672 120.500 -0.222 0.000 2.105 143 R HA -0.044 4.297 4.340 0.001 0.000 0.239 143 R C 2.414 178.618 176.300 -0.161 0.000 1.135 143 R CA 1.934 57.940 56.100 -0.155 0.000 0.967 143 R CB -0.429 29.805 30.300 -0.109 0.000 0.861 143 R HN 0.408 nan 8.270 nan 0.000 0.442 144 M N -0.385 119.093 119.600 -0.204 0.000 2.200 144 M HA -0.042 4.438 4.480 0.001 0.000 0.265 144 M C 2.068 178.219 176.300 -0.247 0.000 1.066 144 M CA 1.411 56.588 55.300 -0.206 0.000 1.127 144 M CB -0.350 32.123 32.600 -0.212 0.000 1.379 144 M HN 0.135 nan 8.290 nan 0.000 0.420 145 M N 0.111 119.490 119.600 -0.368 0.000 2.200 145 M HA -0.060 4.420 4.480 0.001 0.000 0.265 145 M C 2.159 178.348 176.300 -0.185 0.000 1.066 145 M CA 1.200 56.303 55.300 -0.328 0.000 1.127 145 M CB -1.488 30.828 32.600 -0.473 0.000 1.379 145 M HN 0.264 nan 8.290 nan 0.000 0.420 146 V N -3.343 116.471 119.914 -0.166 0.000 3.141 146 V HA 0.108 4.229 4.120 0.001 0.000 0.265 146 V C 0.384 176.428 176.094 -0.083 0.000 1.126 146 V CA 0.243 62.479 62.300 -0.105 0.000 1.141 146 V CB -0.383 31.382 31.823 -0.097 0.000 0.743 146 V HN 0.376 nan 8.190 nan 0.000 0.492 147 S N -0.984 114.660 115.700 -0.094 0.000 2.931 147 S HA 0.182 4.653 4.470 0.001 0.000 0.276 147 S C -0.297 174.256 174.600 -0.077 0.000 0.709 147 S CA -1.183 56.974 58.200 -0.073 0.000 0.744 147 S CB 0.441 63.609 63.200 -0.054 0.000 0.942 147 S HN 0.696 nan 8.310 nan 0.000 0.570 148 K N 0.000 120.358 120.400 -0.069 0.000 2.780 148 K HA 0.000 4.321 4.320 0.001 0.000 0.191 148 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 148 K CB 0.000 32.472 32.500 -0.046 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543