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 1k4i_1_A DATA FIRST_RESID 12 DATA SEQUENCE FDAIPDVIQA FKNGEFVVVL DDPSRENEAD LIIAAESVTT EQMAFMVRHS DATA SEQUENCE SGLICAPLTP ERTTALDLPQ MVTHNADPRG TAYTVSVDAE HPSTTTGISA DATA SEQUENCE HDRALACRML AAPDAQPSHF RRPGHVFPLR AVAGGVRARR GHTEAGVELC DATA SEQUENCE RLAGKRPVAV ISEIVDDGQE VEGRAVRAAP GMLRGDECVA FARRWGLKVC DATA SEQUENCE TIEDMIAHVE KTEGKL 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 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.818 175.800 0.029 0.000 0.967 12 F CA 0.000 58.020 58.000 0.033 0.000 1.383 12 F CB 0.000 39.018 39.000 0.030 0.000 1.145 13 D N 1.516 122.061 120.400 0.243 0.000 2.313 13 D HA 0.510 5.125 4.640 -0.043 0.000 0.247 13 D C -0.119 176.252 176.300 0.120 0.000 1.094 13 D CA -0.055 54.029 54.000 0.139 0.000 0.925 13 D CB 1.714 42.582 40.800 0.114 0.000 1.188 13 D HN 0.673 nan 8.370 nan 0.000 0.430 14 A N 1.887 124.755 122.820 0.080 0.000 2.425 14 A HA 0.089 4.383 4.320 -0.043 0.000 0.249 14 A C 1.645 179.241 177.584 0.020 0.000 1.084 14 A CA -0.447 51.625 52.037 0.058 0.000 0.781 14 A CB 0.156 19.190 19.000 0.056 0.000 1.019 14 A HN 0.528 nan 8.150 nan 0.000 0.490 15 I N 2.371 122.930 120.570 -0.019 0.000 2.194 15 I HA -0.161 3.984 4.170 -0.043 0.000 0.246 15 I C -0.555 175.445 176.117 -0.195 0.000 1.093 15 I CA 1.716 62.929 61.300 -0.146 0.000 1.355 15 I CB -2.329 35.518 38.000 -0.256 0.000 1.046 15 I HN 0.443 nan 8.210 nan 0.000 0.413 16 P HA -0.129 nan 4.420 nan 0.000 0.216 16 P C 1.210 178.499 177.300 -0.019 0.000 1.150 16 P CA 1.426 64.494 63.100 -0.053 0.000 0.837 16 P CB -0.034 31.695 31.700 0.047 0.000 0.786 17 D N -1.052 119.350 120.400 0.003 0.000 2.183 17 D HA -0.067 4.548 4.640 -0.043 0.000 0.203 17 D C 1.989 178.309 176.300 0.033 0.000 0.969 17 D CA 0.890 54.905 54.000 0.025 0.000 0.842 17 D CB -0.393 40.428 40.800 0.036 0.000 0.957 17 D HN 0.016 nan 8.370 nan 0.000 0.484 18 V N 1.581 121.505 119.914 0.018 0.000 2.358 18 V HA -0.207 3.888 4.120 -0.043 0.000 0.246 18 V C 2.565 178.687 176.094 0.047 0.000 1.047 18 V CA 1.031 63.354 62.300 0.039 0.000 1.035 18 V CB -0.329 31.496 31.823 0.003 0.000 0.658 18 V HN 0.151 nan 8.190 nan 0.000 0.452 19 I N -0.132 120.425 120.570 -0.022 0.000 2.163 19 I HA -0.319 3.825 4.170 -0.043 0.000 0.243 19 I C 2.665 178.834 176.117 0.087 0.000 1.085 19 I CA 1.863 63.164 61.300 0.001 0.000 1.347 19 I CB -0.368 37.588 38.000 -0.073 0.000 1.044 19 I HN 0.344 nan 8.210 nan 0.000 0.408 20 Q N 1.214 121.049 119.800 0.057 0.000 2.084 20 Q HA -0.176 4.138 4.340 -0.043 0.000 0.202 20 Q C 2.155 178.200 176.000 0.074 0.000 0.978 20 Q CA 2.259 58.098 55.803 0.060 0.000 0.844 20 Q CB -0.319 28.443 28.738 0.040 0.000 0.898 20 Q HN 0.498 nan 8.270 nan 0.000 0.426 21 A N -0.593 122.279 122.820 0.088 0.000 1.902 21 A HA -0.147 4.148 4.320 -0.043 0.000 0.217 21 A C 2.021 179.665 177.584 0.100 0.000 1.181 21 A CA 1.339 53.427 52.037 0.085 0.000 0.623 21 A CB -0.981 18.079 19.000 0.100 0.000 0.818 21 A HN 0.561 nan 8.150 nan 0.000 0.443 22 F N 0.459 120.407 119.950 -0.003 0.000 2.146 22 F HA -0.124 4.375 4.527 -0.046 0.000 0.298 22 F C 2.237 178.022 175.800 -0.025 0.000 1.096 22 F CA 2.098 60.090 58.000 -0.013 0.000 1.275 22 F CB -0.018 38.978 39.000 -0.007 0.000 1.008 22 F HN 0.199 nan 8.300 nan 0.000 0.480 23 K N 0.412 120.908 120.400 0.161 0.000 2.147 23 K HA -0.193 4.101 4.320 -0.043 0.000 0.205 23 K C 1.219 177.801 176.600 -0.030 0.000 1.049 23 K CA 1.822 58.146 56.287 0.062 0.000 0.936 23 K CB -0.391 32.155 32.500 0.076 0.000 0.722 23 K HN 0.393 nan 8.250 nan 0.000 0.446 24 N N -0.542 118.137 118.700 -0.034 0.000 2.515 24 N HA 0.016 4.731 4.740 -0.043 0.000 0.191 24 N C 0.295 175.732 175.510 -0.122 0.000 1.182 24 N CA 0.318 53.333 53.050 -0.059 0.000 0.879 24 N CB 0.459 38.928 38.487 -0.030 0.000 0.984 24 N HN 0.405 nan 8.380 nan 0.000 0.453 25 G N 1.030 109.704 108.800 -0.211 0.000 2.143 25 G HA2 -0.275 3.659 3.960 -0.043 0.000 0.248 25 G HA3 -0.275 3.659 3.960 -0.043 0.000 0.248 25 G C -0.256 174.447 174.900 -0.328 0.000 0.991 25 G CA -0.071 44.849 45.100 -0.301 0.000 0.689 25 G HN 0.397 nan 8.290 nan 0.000 0.522 26 E N -0.910 119.138 120.200 -0.252 0.000 2.283 26 E HA 0.599 4.924 4.350 -0.043 0.000 0.267 26 E C -0.000 176.483 176.600 -0.194 0.000 1.045 26 E CA -0.888 55.402 56.400 -0.183 0.000 0.884 26 E CB 0.823 30.509 29.700 -0.023 0.000 1.106 26 E HN 0.186 nan 8.360 nan 0.000 0.408 27 F N 0.909 120.846 119.950 -0.022 0.000 2.450 27 F HA 0.167 4.672 4.527 -0.036 0.000 0.339 27 F C 0.549 176.434 175.800 0.141 0.000 1.146 27 F CA -0.466 57.576 58.000 0.069 0.000 1.267 27 F CB 0.805 39.864 39.000 0.098 0.000 1.178 27 F HN 0.130 nan 8.300 nan 0.000 0.585 28 V N 0.346 120.521 119.914 0.435 0.000 2.914 28 V HA 0.737 4.832 4.120 -0.043 0.000 0.314 28 V C -0.989 175.295 176.094 0.316 0.000 1.084 28 V CA -0.997 61.506 62.300 0.338 0.000 0.963 28 V CB 1.573 33.574 31.823 0.298 0.000 1.025 28 V HN 0.427 nan 8.190 nan 0.000 0.432 29 V N 3.521 123.598 119.914 0.272 0.000 2.370 29 V HA 0.569 4.664 4.120 -0.043 0.000 0.279 29 V C -0.184 176.033 176.094 0.205 0.000 1.029 29 V CA -0.309 62.138 62.300 0.244 0.000 0.870 29 V CB 1.367 33.362 31.823 0.287 0.000 0.984 29 V HN 0.772 nan 8.190 nan 0.000 0.451 30 V N 6.699 126.723 119.914 0.183 0.000 2.483 30 V HA 0.476 4.571 4.120 -0.043 0.000 0.297 30 V C -0.506 175.712 176.094 0.207 0.000 1.027 30 V CA -0.598 61.799 62.300 0.163 0.000 0.855 30 V CB 1.723 33.647 31.823 0.169 0.000 0.995 30 V HN 0.594 nan 8.190 nan 0.000 0.424 31 L N 5.624 126.913 121.223 0.110 0.000 2.295 31 L HA 0.539 4.853 4.340 -0.043 0.000 0.285 31 L C 0.352 177.212 176.870 -0.018 0.000 1.035 31 L CA -0.038 54.867 54.840 0.108 0.000 0.806 31 L CB 1.333 43.423 42.059 0.052 0.000 1.214 31 L HN 0.807 nan 8.230 nan 0.000 0.426 32 D N 0.622 121.012 120.400 -0.015 0.000 2.478 32 D HA 0.104 4.719 4.640 -0.043 0.000 0.269 32 D C -0.391 175.857 176.300 -0.087 0.000 1.232 32 D CA -0.587 53.304 54.000 -0.181 0.000 1.059 32 D CB 0.443 41.049 40.800 -0.323 0.000 1.104 32 D HN 0.428 nan 8.370 nan 0.000 0.566 33 D N -1.202 119.142 120.400 -0.093 0.000 2.414 33 D HA 0.121 4.736 4.640 -0.043 0.000 0.242 33 D C -1.582 174.704 176.300 -0.023 0.000 1.129 33 D CA -1.386 52.579 54.000 -0.058 0.000 0.885 33 D CB 1.121 41.886 40.800 -0.057 0.000 1.198 33 D HN 0.018 nan 8.370 nan 0.000 0.437 34 P HA -0.121 nan 4.420 nan 0.000 0.221 34 P C 0.810 178.114 177.300 0.005 0.000 1.145 34 P CA 0.945 64.050 63.100 0.010 0.000 0.795 34 P CB 0.036 31.747 31.700 0.018 0.000 0.775 35 S N -2.556 113.142 115.700 -0.004 0.000 2.593 35 S HA 0.082 4.527 4.470 -0.043 0.000 0.217 35 S C 1.581 176.178 174.600 -0.006 0.000 0.966 35 S CA -0.178 58.019 58.200 -0.004 0.000 0.914 35 S CB -0.245 62.950 63.200 -0.009 0.000 0.776 35 S HN 0.013 nan 8.310 nan 0.000 0.523 36 R N 0.943 121.438 120.500 -0.009 0.000 1.888 36 R HA 0.352 4.667 4.340 -0.043 0.000 0.123 36 R C 1.470 177.775 176.300 0.008 0.000 1.949 36 R CA 0.165 56.259 56.100 -0.009 0.000 1.713 36 R CB -0.049 30.233 30.300 -0.030 0.000 1.367 36 R HN 0.284 nan 8.270 nan 0.000 0.489 37 E N 0.730 120.945 120.200 0.024 0.000 2.318 37 E HA -0.043 4.282 4.350 -0.043 0.000 0.193 37 E C -0.215 176.413 176.600 0.047 0.000 0.998 37 E CA 0.162 56.590 56.400 0.046 0.000 0.859 37 E CB 0.061 29.816 29.700 0.092 0.000 0.812 37 E HN 0.515 nan 8.360 nan 0.000 0.492 38 N N 1.266 119.994 118.700 0.047 0.000 2.735 38 N HA -0.193 4.521 4.740 -0.043 0.000 0.248 38 N C -1.161 174.387 175.510 0.063 0.000 1.083 38 N CA 0.209 53.287 53.050 0.047 0.000 0.703 38 N CB -0.401 38.106 38.487 0.034 0.000 1.005 38 N HN 0.236 nan 8.380 nan 0.000 0.550 39 E N -0.253 120.009 120.200 0.104 0.000 2.277 39 E HA 0.703 5.027 4.350 -0.043 0.000 0.266 39 E C -0.736 175.940 176.600 0.127 0.000 0.901 39 E CA -0.655 55.794 56.400 0.080 0.000 0.782 39 E CB 1.811 31.536 29.700 0.041 0.000 1.228 39 E HN 0.338 nan 8.360 nan 0.000 0.424 40 A N 2.189 125.023 122.820 0.024 0.000 2.317 40 A HA 0.533 4.828 4.320 -0.043 0.000 0.327 40 A C -1.029 176.470 177.584 -0.141 0.000 1.178 40 A CA -0.632 51.420 52.037 0.025 0.000 0.817 40 A CB 0.821 19.835 19.000 0.024 0.000 1.189 40 A HN 0.517 nan 8.150 nan 0.000 0.489 41 D N 0.761 121.060 120.400 -0.169 0.000 2.340 41 D HA 0.524 5.138 4.640 -0.043 0.000 0.240 41 D C -0.464 175.831 176.300 -0.009 0.000 1.001 41 D CA -0.128 53.752 54.000 -0.200 0.000 0.888 41 D CB 1.485 42.082 40.800 -0.339 0.000 1.310 41 D HN 0.436 nan 8.370 nan 0.000 0.474 42 L N 1.740 122.967 121.223 0.006 0.000 2.331 42 L HA 0.431 4.745 4.340 -0.043 0.000 0.278 42 L C -0.215 176.809 176.870 0.257 0.000 1.106 42 L CA -0.148 54.777 54.840 0.142 0.000 0.824 42 L CB 0.419 42.489 42.059 0.018 0.000 1.142 42 L HN 0.177 nan 8.230 nan 0.000 0.443 43 I N 5.018 125.815 120.570 0.378 0.000 2.533 43 I HA 0.510 4.655 4.170 -0.043 0.000 0.290 43 I C -0.694 175.712 176.117 0.481 0.000 1.056 43 I CA -0.472 61.060 61.300 0.387 0.000 1.057 43 I CB 2.484 40.673 38.000 0.314 0.000 1.240 43 I HN 0.528 nan 8.210 nan 0.000 0.423 44 I N 3.667 124.431 120.570 0.324 0.000 3.006 44 I HA 0.656 4.801 4.170 -0.043 0.000 0.306 44 I C -0.475 175.512 176.117 -0.218 0.000 1.250 44 I CA -0.579 60.654 61.300 -0.112 0.000 0.996 44 I CB 2.209 39.930 38.000 -0.465 0.000 1.261 44 I HN 0.688 nan 8.210 nan 0.000 0.442 45 A N 4.173 126.534 122.820 -0.765 0.000 2.440 45 A HA 0.538 4.832 4.320 -0.043 0.000 0.251 45 A C 0.950 178.411 177.584 -0.205 0.000 1.089 45 A CA 0.461 52.250 52.037 -0.413 0.000 0.779 45 A CB 0.805 19.480 19.000 -0.542 0.000 1.022 45 A HN 1.023 nan 8.150 nan 0.000 0.492 46 A N 1.760 124.541 122.820 -0.064 0.000 2.014 46 A HA -0.074 4.221 4.320 -0.043 0.000 0.218 46 A C 1.817 179.363 177.584 -0.064 0.000 1.163 46 A CA 1.367 53.374 52.037 -0.048 0.000 0.652 46 A CB -0.530 18.472 19.000 0.003 0.000 0.808 46 A HN 0.992 nan 8.150 nan 0.000 0.449 47 E N -0.990 119.172 120.200 -0.064 0.000 2.160 47 E HA -0.150 4.175 4.350 -0.043 0.000 0.195 47 E C 1.292 177.849 176.600 -0.071 0.000 0.991 47 E CA 1.549 57.919 56.400 -0.050 0.000 0.810 47 E CB -0.234 29.445 29.700 -0.036 0.000 0.742 47 E HN 0.365 nan 8.360 nan 0.000 0.466 48 S N 0.455 116.089 115.700 -0.108 0.000 2.941 48 S HA 0.169 4.613 4.470 -0.043 0.000 0.251 48 S C -0.312 174.206 174.600 -0.137 0.000 1.029 48 S CA -0.516 57.618 58.200 -0.110 0.000 1.062 48 S CB 0.766 63.903 63.200 -0.106 0.000 0.977 48 S HN 0.247 nan 8.310 nan 0.000 0.552 49 V N 4.170 123.998 119.914 -0.144 0.000 2.599 49 V HA 0.337 4.432 4.120 -0.043 0.000 0.300 49 V C 0.689 176.719 176.094 -0.107 0.000 1.034 49 V CA 0.943 63.149 62.300 -0.157 0.000 1.115 49 V CB 0.639 32.381 31.823 -0.136 0.000 0.934 49 V HN 0.689 nan 8.190 nan 0.000 0.485 50 T N 2.638 117.136 114.554 -0.094 0.000 2.881 50 T HA 0.252 4.577 4.350 -0.043 0.000 0.278 50 T C 1.159 175.852 174.700 -0.011 0.000 0.982 50 T CA 0.225 62.293 62.100 -0.053 0.000 0.989 50 T CB 1.314 70.157 68.868 -0.041 0.000 1.058 50 T HN 0.688 nan 8.240 nan 0.000 0.529 51 T N 1.170 115.725 114.554 0.002 0.000 2.684 51 T HA -0.093 4.231 4.350 -0.043 0.000 0.267 51 T C 1.728 176.471 174.700 0.071 0.000 1.036 51 T CA 1.941 64.065 62.100 0.040 0.000 1.148 51 T CB -0.433 68.483 68.868 0.080 0.000 0.863 51 T HN 0.754 nan 8.240 nan 0.000 0.436 52 E N 1.125 121.365 120.200 0.066 0.000 2.106 52 E HA -0.061 4.264 4.350 -0.043 0.000 0.192 52 E C 2.428 179.114 176.600 0.143 0.000 0.984 52 E CA 0.830 57.283 56.400 0.089 0.000 0.806 52 E CB -0.218 29.520 29.700 0.064 0.000 0.750 52 E HN 0.537 nan 8.360 nan 0.000 0.458 53 Q N -0.454 119.424 119.800 0.131 0.000 2.079 53 Q HA -0.138 4.176 4.340 -0.043 0.000 0.200 53 Q C 2.129 178.371 176.000 0.403 0.000 0.974 53 Q CA 1.414 57.377 55.803 0.265 0.000 0.840 53 Q CB -0.168 28.600 28.738 0.051 0.000 0.898 53 Q HN 0.238 nan 8.270 nan 0.000 0.430 54 M N 0.682 120.423 119.600 0.236 0.000 2.159 54 M HA -0.102 4.352 4.480 -0.043 0.000 0.263 54 M C 1.934 178.342 176.300 0.179 0.000 1.063 54 M CA 1.731 57.161 55.300 0.216 0.000 1.110 54 M CB -0.397 32.273 32.600 0.116 0.000 1.374 54 M HN 0.160 nan 8.290 nan 0.000 0.411 55 A N -0.683 122.227 122.820 0.151 0.000 1.933 55 A HA -0.177 4.118 4.320 -0.043 0.000 0.218 55 A C 2.154 179.793 177.584 0.091 0.000 1.175 55 A CA 1.762 53.858 52.037 0.098 0.000 0.628 55 A CB -1.345 17.707 19.000 0.086 0.000 0.814 55 A HN 0.649 nan 8.150 nan 0.000 0.444 56 F N -0.237 119.724 119.950 0.019 0.000 2.134 56 F HA -0.155 4.364 4.527 -0.014 0.000 0.299 56 F C 2.305 178.071 175.800 -0.057 0.000 1.097 56 F CA 2.121 60.103 58.000 -0.030 0.000 1.264 56 F CB -0.194 38.767 39.000 -0.065 0.000 1.001 56 F HN 0.251 nan 8.300 nan 0.000 0.479 57 M N -0.431 119.243 119.600 0.124 0.000 2.108 57 M HA -0.199 4.256 4.480 -0.043 0.000 0.261 57 M C 1.951 178.200 176.300 -0.084 0.000 1.066 57 M CA 1.826 57.110 55.300 -0.026 0.000 1.107 57 M CB -0.287 32.431 32.600 0.197 0.000 1.356 57 M HN 0.098 nan 8.290 nan 0.000 0.406 58 V N 0.340 120.231 119.914 -0.039 0.000 2.343 58 V HA -0.267 3.828 4.120 -0.043 0.000 0.247 58 V C 2.401 178.393 176.094 -0.170 0.000 1.051 58 V CA 2.146 64.406 62.300 -0.066 0.000 1.036 58 V CB -0.887 30.924 31.823 -0.020 0.000 0.654 58 V HN 0.525 nan 8.190 nan 0.000 0.451 59 R N -0.046 120.289 120.500 -0.275 0.000 2.096 59 R HA -0.154 4.160 4.340 -0.043 0.000 0.235 59 R C 2.040 177.969 176.300 -0.619 0.000 1.127 59 R CA 1.846 57.669 56.100 -0.461 0.000 0.968 59 R CB -0.518 29.418 30.300 -0.607 0.000 0.861 59 R HN 0.632 nan 8.270 nan 0.000 0.440 60 H N -0.886 117.934 119.070 -0.417 0.000 2.586 60 H HA 0.276 4.816 4.556 -0.027 0.000 0.273 60 H C 0.302 175.455 175.328 -0.291 0.000 0.997 60 H CA 0.635 56.463 56.048 -0.367 0.000 1.177 60 H CB 0.352 29.804 29.762 -0.516 0.000 1.471 60 H HN 0.335 nan 8.280 nan 0.000 0.538 61 S N -0.140 115.461 115.700 -0.166 0.000 2.798 61 S HA 0.170 4.614 4.470 -0.043 0.000 0.312 61 S C 1.646 176.182 174.600 -0.106 0.000 1.122 61 S CA -0.082 58.036 58.200 -0.137 0.000 0.949 61 S CB 1.679 64.814 63.200 -0.109 0.000 1.235 61 S HN 0.166 nan 8.310 nan 0.000 0.552 62 S N -0.528 115.120 115.700 -0.086 0.000 2.442 62 S HA 0.188 4.633 4.470 -0.043 0.000 0.236 62 S C 1.721 176.292 174.600 -0.048 0.000 1.007 62 S CA 1.094 59.255 58.200 -0.066 0.000 0.965 62 S CB -1.372 61.792 63.200 -0.060 0.000 0.773 62 S HN 2.374 nan 8.310 nan 0.000 0.504 63 G N 0.156 108.935 108.800 -0.035 0.000 2.199 63 G HA2 -0.237 3.697 3.960 -0.043 0.000 0.254 63 G HA3 -0.237 3.697 3.960 -0.043 0.000 0.254 63 G C -0.079 174.843 174.900 0.037 0.000 0.982 63 G CA 0.203 45.301 45.100 -0.003 0.000 0.632 63 G HN 0.770 nan 8.290 nan 0.000 0.529 64 L N 2.934 124.165 121.223 0.014 0.000 2.328 64 L HA 0.535 4.850 4.340 -0.043 0.000 0.280 64 L C 0.212 177.141 176.870 0.098 0.000 1.111 64 L CA -1.271 53.583 54.840 0.022 0.000 0.909 64 L CB -0.137 41.871 42.059 -0.084 0.000 1.277 64 L HN 0.135 nan 8.230 nan 0.000 0.433 65 I N 4.290 124.973 120.570 0.189 0.000 2.337 65 I HA 0.175 4.320 4.170 -0.043 0.000 0.291 65 I C 0.282 176.560 176.117 0.268 0.000 1.046 65 I CA -0.005 61.410 61.300 0.191 0.000 1.324 65 I CB 0.138 38.240 38.000 0.169 0.000 1.409 65 I HN 0.517 nan 8.210 nan 0.000 0.494 66 C N 4.823 124.248 119.300 0.208 0.000 2.486 66 C HA 0.852 5.286 4.460 -0.043 0.000 0.348 66 C C 0.587 175.661 174.990 0.140 0.000 1.203 66 C CA -0.591 58.558 59.018 0.218 0.000 1.911 66 C CB 1.668 29.513 27.740 0.175 0.000 2.340 66 C HN 0.849 nan 8.230 nan 0.000 0.511 67 A N 2.330 125.215 122.820 0.109 0.000 2.763 67 A HA 0.636 4.930 4.320 -0.043 0.000 0.325 67 A C -2.935 174.672 177.584 0.038 0.000 1.209 67 A CA -1.060 51.016 52.037 0.064 0.000 0.764 67 A CB 0.010 19.027 19.000 0.028 0.000 1.120 67 A HN 0.650 nan 8.150 nan 0.000 0.463 68 P HA 0.322 nan 4.420 nan 0.000 0.264 68 P C -0.350 176.960 177.300 0.017 0.000 1.193 68 P CA 0.381 63.495 63.100 0.023 0.000 0.763 68 P CB 0.571 32.292 31.700 0.035 0.000 0.810 69 L N 0.107 121.328 121.223 -0.003 0.000 2.491 69 L HA 0.759 5.073 4.340 -0.043 0.000 0.254 69 L C -0.407 176.456 176.870 -0.012 0.000 1.048 69 L CA -1.026 53.810 54.840 -0.007 0.000 0.855 69 L CB 1.928 43.974 42.059 -0.022 0.000 1.466 69 L HN 0.251 nan 8.230 nan 0.000 0.409 70 T N -2.899 111.650 114.554 -0.009 0.000 2.849 70 T HA 0.408 4.733 4.350 -0.043 0.000 0.284 70 T C -2.011 172.680 174.700 -0.014 0.000 1.004 70 T CA -1.372 60.722 62.100 -0.010 0.000 1.021 70 T CB 0.970 69.836 68.868 -0.004 0.000 1.013 70 T HN 0.560 nan 8.240 nan 0.000 0.527 71 P HA -0.107 nan 4.420 nan 0.000 0.216 71 P C 1.611 178.904 177.300 -0.012 0.000 1.150 71 P CA 0.738 63.830 63.100 -0.014 0.000 0.837 71 P CB 0.041 31.734 31.700 -0.012 0.000 0.786 72 E N 0.017 120.212 120.200 -0.008 0.000 2.110 72 E HA -0.219 4.105 4.350 -0.043 0.000 0.193 72 E C 1.918 178.514 176.600 -0.007 0.000 0.988 72 E CA 1.172 57.568 56.400 -0.005 0.000 0.804 72 E CB -0.148 29.551 29.700 -0.001 0.000 0.745 72 E HN 0.063 nan 8.360 nan 0.000 0.458 73 R N -0.010 120.484 120.500 -0.010 0.000 2.090 73 R HA -0.054 4.261 4.340 -0.043 0.000 0.228 73 R C 2.585 178.867 176.300 -0.030 0.000 1.110 73 R CA 1.623 57.714 56.100 -0.016 0.000 0.973 73 R CB -1.134 29.154 30.300 -0.020 0.000 0.869 73 R HN 0.388 nan 8.270 nan 0.000 0.440 74 T N -1.942 112.593 114.554 -0.031 0.000 2.867 74 T HA -0.070 4.255 4.350 -0.043 0.000 0.268 74 T C 1.882 176.567 174.700 -0.025 0.000 1.057 74 T CA 1.674 63.752 62.100 -0.037 0.000 1.136 74 T CB -0.302 68.548 68.868 -0.031 0.000 0.874 74 T HN 0.067 nan 8.240 nan 0.000 0.466 75 T N 1.948 116.492 114.554 -0.016 0.000 2.809 75 T HA 0.257 4.581 4.350 -0.043 0.000 0.260 75 T C 2.528 177.224 174.700 -0.006 0.000 1.039 75 T CA 0.985 63.080 62.100 -0.010 0.000 1.141 75 T CB -0.765 68.099 68.868 -0.007 0.000 0.869 75 T HN 0.563 nan 8.240 nan 0.000 0.437 76 A N 1.325 124.142 122.820 -0.005 0.000 1.940 76 A HA 0.034 4.328 4.320 -0.043 0.000 0.219 76 A C 2.034 179.622 177.584 0.008 0.000 1.176 76 A CA 1.214 53.252 52.037 0.001 0.000 0.631 76 A CB -0.695 18.309 19.000 0.006 0.000 0.814 76 A HN 0.511 nan 8.150 nan 0.000 0.446 77 L N -1.271 119.954 121.223 0.003 0.000 2.607 77 L HA 0.112 4.426 4.340 -0.043 0.000 0.228 77 L C 0.168 177.050 176.870 0.019 0.000 1.123 77 L CA 0.196 55.050 54.840 0.022 0.000 0.890 77 L CB -0.219 41.816 42.059 -0.039 0.000 1.103 77 L HN 0.332 nan 8.230 nan 0.000 0.468 78 D N 1.719 122.121 120.400 0.003 0.000 2.746 78 D HA -0.189 4.425 4.640 -0.043 0.000 0.241 78 D C -0.587 175.710 176.300 -0.005 0.000 1.140 78 D CA 0.684 54.687 54.000 0.005 0.000 0.707 78 D CB -0.964 39.848 40.800 0.020 0.000 1.034 78 D HN 0.202 nan 8.370 nan 0.000 0.423 79 L N 1.593 122.801 121.223 -0.026 0.000 2.387 79 L HA 0.439 4.753 4.340 -0.043 0.000 0.259 79 L C -1.833 175.026 176.870 -0.018 0.000 1.050 79 L CA -1.593 53.225 54.840 -0.036 0.000 0.922 79 L CB 1.310 43.322 42.059 -0.078 0.000 1.280 79 L HN -0.036 nan 8.230 nan 0.000 0.449 80 P HA 0.105 nan 4.420 nan 0.000 0.274 80 P C -0.688 176.617 177.300 0.009 0.000 1.246 80 P CA -0.543 62.555 63.100 -0.003 0.000 0.795 80 P CB 0.661 32.358 31.700 -0.004 0.000 1.006 81 Q N 0.904 120.711 119.800 0.011 0.000 2.361 81 Q HA 0.004 4.318 4.340 -0.043 0.000 0.276 81 Q C 1.299 177.323 176.000 0.039 0.000 1.022 81 Q CA 0.332 56.154 55.803 0.032 0.000 0.898 81 Q CB 0.541 29.291 28.738 0.019 0.000 1.246 81 Q HN 0.571 nan 8.270 nan 0.000 0.410 82 M N 2.208 121.855 119.600 0.078 0.000 2.117 82 M HA -0.131 4.323 4.480 -0.043 0.000 0.262 82 M C 0.605 176.927 176.300 0.037 0.000 1.065 82 M CA 1.288 56.628 55.300 0.066 0.000 1.114 82 M CB 0.411 33.071 32.600 0.101 0.000 1.361 82 M HN 0.426 nan 8.290 nan 0.000 0.408 83 V N -0.893 119.046 119.914 0.042 0.000 2.656 83 V HA 0.332 4.427 4.120 -0.043 0.000 0.307 83 V C 0.873 176.951 176.094 -0.027 0.000 1.051 83 V CA -0.009 62.299 62.300 0.014 0.000 0.893 83 V CB 1.478 33.323 31.823 0.037 0.000 0.999 83 V HN 0.485 nan 8.190 nan 0.000 0.426 84 T N 1.228 115.716 114.554 -0.109 0.000 2.904 84 T HA 0.034 4.359 4.350 -0.043 0.000 0.267 84 T C 0.772 175.287 174.700 -0.309 0.000 1.059 84 T CA 1.216 63.170 62.100 -0.244 0.000 1.137 84 T CB -0.464 68.165 68.868 -0.398 0.000 0.879 84 T HN 0.837 nan 8.240 nan 0.000 0.467 85 H N 2.064 121.146 119.070 0.020 0.000 2.410 85 H HA 0.361 4.891 4.556 -0.043 0.000 0.232 85 H C -0.130 175.211 175.328 0.022 0.000 1.535 85 H CA -1.008 55.050 56.048 0.017 0.000 1.310 85 H CB -0.359 29.411 29.762 0.013 0.000 1.518 85 H HN 0.273 nan 8.280 nan 0.000 0.545 86 N N 1.903 120.664 118.700 0.102 0.000 2.394 86 N HA -0.061 4.653 4.740 -0.043 0.000 0.277 86 N C 0.783 176.340 175.510 0.078 0.000 1.346 86 N CA 0.128 53.228 53.050 0.085 0.000 0.910 86 N CB 0.612 39.141 38.487 0.069 0.000 1.201 86 N HN 0.563 nan 8.380 nan 0.000 0.488 87 A N 3.110 125.974 122.820 0.072 0.000 2.275 87 A HA -0.001 4.294 4.320 -0.043 0.000 0.212 87 A C 0.725 178.338 177.584 0.048 0.000 1.201 87 A CA -0.249 51.819 52.037 0.053 0.000 0.843 87 A CB -0.032 18.993 19.000 0.041 0.000 0.873 87 A HN 0.725 nan 8.150 nan 0.000 0.492 88 D N 0.810 121.249 120.400 0.064 0.000 2.425 88 D HA 0.101 4.716 4.640 -0.043 0.000 0.247 88 D C -1.539 174.787 176.300 0.043 0.000 1.147 88 D CA -1.249 52.790 54.000 0.066 0.000 0.879 88 D CB 1.322 42.186 40.800 0.106 0.000 1.179 88 D HN 0.045 nan 8.370 nan 0.000 0.456 89 P HA -0.033 nan 4.420 nan 0.000 0.223 89 P C 0.880 178.189 177.300 0.016 0.000 1.151 89 P CA 0.793 63.906 63.100 0.022 0.000 0.787 89 P CB 0.301 32.011 31.700 0.017 0.000 0.788 90 R N -1.825 118.685 120.500 0.017 0.000 2.334 90 R HA 0.292 4.606 4.340 -0.043 0.000 0.212 90 R C 1.095 177.393 176.300 -0.003 0.000 0.897 90 R CA 0.678 56.780 56.100 0.004 0.000 1.056 90 R CB -0.091 30.210 30.300 0.002 0.000 1.046 90 R HN 0.135 nan 8.270 nan 0.000 0.513 91 G N 2.028 110.834 108.800 0.010 0.000 2.160 91 G HA2 -0.260 3.674 3.960 -0.043 0.000 0.244 91 G HA3 -0.260 3.674 3.960 -0.043 0.000 0.244 91 G C 0.092 174.976 174.900 -0.027 0.000 1.022 91 G CA 0.289 45.392 45.100 0.005 0.000 0.741 91 G HN 0.240 nan 8.290 nan 0.000 0.508 92 T N 0.924 115.448 114.554 -0.050 0.000 2.822 92 T HA 0.380 4.704 4.350 -0.043 0.000 0.288 92 T C 1.121 175.673 174.700 -0.246 0.000 0.991 92 T CA 0.862 62.840 62.100 -0.203 0.000 1.176 92 T CB 1.147 69.818 68.868 -0.330 0.000 0.951 92 T HN 1.408 nan 8.240 nan 0.000 0.526 93 A N 4.898 127.579 122.820 -0.232 0.000 3.118 93 A HA 0.350 4.644 4.320 -0.043 0.000 0.256 93 A C -0.093 177.428 177.584 -0.104 0.000 1.667 93 A CA -0.590 51.376 52.037 -0.118 0.000 1.338 93 A CB -0.761 18.196 19.000 -0.070 0.000 1.127 93 A HN 0.831 nan 8.150 nan 0.000 0.634 94 Y N 1.206 121.526 120.300 0.034 0.000 2.620 94 Y HA 0.194 4.715 4.550 -0.049 0.000 0.330 94 Y C 1.762 177.691 175.900 0.049 0.000 1.186 94 Y CA 0.988 59.124 58.100 0.061 0.000 1.467 94 Y CB 0.572 39.079 38.460 0.078 0.000 1.262 94 Y HN 0.595 nan 8.280 nan 0.000 0.550 95 T N -0.278 114.393 114.554 0.195 0.000 2.852 95 T HA 0.401 4.725 4.350 -0.043 0.000 0.281 95 T C 0.061 174.833 174.700 0.120 0.000 0.993 95 T CA -1.021 61.143 62.100 0.106 0.000 0.933 95 T CB 1.101 69.987 68.868 0.030 0.000 1.187 95 T HN 0.517 nan 8.240 nan 0.000 0.559 96 V N 2.091 122.036 119.914 0.051 0.000 2.872 96 V HA 0.344 4.438 4.120 -0.043 0.000 0.307 96 V C 0.741 176.820 176.094 -0.025 0.000 1.072 96 V CA 0.174 62.490 62.300 0.026 0.000 1.148 96 V CB 0.443 32.268 31.823 0.003 0.000 0.954 96 V HN 1.278 nan 8.190 nan 0.000 0.490 97 S N 6.139 121.784 115.700 -0.092 0.000 2.614 97 S HA 0.710 5.154 4.470 -0.043 0.000 0.265 97 S C -0.317 174.146 174.600 -0.229 0.000 1.303 97 S CA -0.037 57.967 58.200 -0.328 0.000 1.000 97 S CB 1.543 64.346 63.200 -0.662 0.000 0.935 97 S HN 1.846 nan 8.310 nan 0.000 0.551 98 V N -1.965 117.798 119.914 -0.252 0.000 3.114 98 V HA 0.781 4.875 4.120 -0.043 0.000 0.308 98 V C -1.672 174.418 176.094 -0.006 0.000 1.168 98 V CA -0.957 61.302 62.300 -0.069 0.000 1.015 98 V CB 1.996 33.807 31.823 -0.020 0.000 1.050 98 V HN 0.847 nan 8.190 nan 0.000 0.433 99 D N 1.049 121.515 120.400 0.110 0.000 2.490 99 D HA 0.782 5.397 4.640 -0.043 0.000 0.232 99 D C -0.120 176.296 176.300 0.193 0.000 1.053 99 D CA 0.018 54.109 54.000 0.151 0.000 0.914 99 D CB 2.163 43.060 40.800 0.161 0.000 1.431 99 D HN 1.155 nan 8.370 nan 0.000 0.483 100 A N 0.857 123.765 122.820 0.146 0.000 2.409 100 A HA 0.305 4.599 4.320 -0.043 0.000 0.262 100 A C 0.191 177.797 177.584 0.036 0.000 1.113 100 A CA -0.055 52.028 52.037 0.077 0.000 0.790 100 A CB 0.281 19.302 19.000 0.035 0.000 1.046 100 A HN 0.367 nan 8.150 nan 0.000 0.496 101 E N 2.274 122.445 120.200 -0.048 0.000 1.963 101 E HA 0.297 4.621 4.350 -0.043 0.000 0.274 101 E C -0.541 176.058 176.600 -0.002 0.000 1.061 101 E CA 0.335 56.719 56.400 -0.026 0.000 0.847 101 E CB -0.294 29.372 29.700 -0.057 0.000 1.083 101 E HN 0.682 nan 8.360 nan 0.000 0.402 102 H N 3.628 122.657 119.070 -0.069 0.000 3.046 102 H HA 0.240 4.771 4.556 -0.042 0.000 0.361 102 H C -2.250 173.062 175.328 -0.026 0.000 1.235 102 H CA -1.752 54.255 56.048 -0.068 0.000 1.146 102 H CB 2.158 31.879 29.762 -0.068 0.000 1.859 102 H HN 0.243 nan 8.280 nan 0.000 0.548 103 P HA -0.116 nan 4.420 nan 0.000 0.222 103 P C 1.187 178.490 177.300 0.006 0.000 1.147 103 P CA 1.510 64.490 63.100 -0.200 0.000 0.790 103 P CB 0.187 31.722 31.700 -0.275 0.000 0.780 104 S N -2.957 112.902 115.700 0.265 0.000 2.527 104 S HA 0.033 4.477 4.470 -0.043 0.000 0.222 104 S C 0.936 175.684 174.600 0.246 0.000 0.985 104 S CA 0.108 58.481 58.200 0.289 0.000 0.921 104 S CB -1.320 62.135 63.200 0.424 0.000 0.772 104 S HN 0.012 nan 8.310 nan 0.000 0.529 105 T N 3.109 117.801 114.554 0.231 0.000 2.919 105 T HA 0.382 4.707 4.350 -0.043 0.000 0.302 105 T C 1.229 175.980 174.700 0.084 0.000 1.031 105 T CA 0.408 62.605 62.100 0.161 0.000 1.127 105 T CB 1.402 70.344 68.868 0.123 0.000 0.952 105 T HN 0.644 nan 8.240 nan 0.000 0.540 106 T N -1.122 113.466 114.554 0.058 0.000 3.166 106 T HA 0.076 4.400 4.350 -0.043 0.000 0.182 106 T C 1.949 176.654 174.700 0.010 0.000 0.810 106 T CA 0.437 62.548 62.100 0.019 0.000 1.441 106 T CB -0.685 68.180 68.868 -0.006 0.000 2.201 106 T HN 0.562 nan 8.240 nan 0.000 0.414 107 T N -1.617 112.923 114.554 -0.025 0.000 3.107 107 T HA 0.473 4.797 4.350 -0.043 0.000 0.249 107 T C 1.854 176.440 174.700 -0.190 0.000 1.096 107 T CA 0.830 62.891 62.100 -0.064 0.000 1.012 107 T CB -0.331 68.490 68.868 -0.079 0.000 0.977 107 T HN 1.443 nan 8.240 nan 0.000 0.527 108 G N 1.130 109.844 108.800 -0.143 0.000 2.253 108 G HA2 -0.282 3.653 3.960 -0.043 0.000 0.251 108 G HA3 -0.282 3.653 3.960 -0.043 0.000 0.251 108 G C 0.567 175.264 174.900 -0.339 0.000 0.998 108 G CA 0.349 45.340 45.100 -0.181 0.000 0.621 108 G HN 0.562 nan 8.290 nan 0.000 0.524 109 I N 2.292 122.608 120.570 -0.424 0.000 3.462 109 I HA 0.344 4.489 4.170 -0.043 0.000 0.290 109 I C 1.834 177.908 176.117 -0.072 0.000 1.236 109 I CA 1.184 62.326 61.300 -0.262 0.000 1.418 109 I CB 0.056 37.896 38.000 -0.266 0.000 1.102 109 I HN 0.495 nan 8.210 nan 0.000 0.441 110 S N 0.595 116.271 115.700 -0.040 0.000 2.580 110 S HA 0.268 4.713 4.470 -0.043 0.000 0.266 110 S C 1.708 176.337 174.600 0.049 0.000 1.354 110 S CA -0.019 58.191 58.200 0.017 0.000 1.008 110 S CB 0.826 64.052 63.200 0.043 0.000 0.898 110 S HN 0.367 nan 8.310 nan 0.000 0.555 111 A N 1.261 124.117 122.820 0.060 0.000 1.917 111 A HA -0.207 4.087 4.320 -0.043 0.000 0.219 111 A C 2.214 179.844 177.584 0.076 0.000 1.182 111 A CA 1.948 54.026 52.037 0.069 0.000 0.633 111 A CB -1.615 17.429 19.000 0.074 0.000 0.819 111 A HN 1.087 nan 8.150 nan 0.000 0.448 112 H N 0.145 119.218 119.070 0.005 0.000 2.290 112 H HA -0.165 4.363 4.556 -0.046 0.000 0.298 112 H C 1.365 176.688 175.328 -0.009 0.000 1.087 112 H CA 2.150 58.196 56.048 -0.004 0.000 1.291 112 H CB -0.235 29.523 29.762 -0.007 0.000 1.369 112 H HN 0.406 nan 8.280 nan 0.000 0.492 113 D N 0.242 120.704 120.400 0.104 0.000 2.144 113 D HA -0.074 4.540 4.640 -0.043 0.000 0.200 113 D C 2.621 178.906 176.300 -0.025 0.000 0.978 113 D CA 0.722 54.744 54.000 0.037 0.000 0.833 113 D CB -0.215 40.639 40.800 0.090 0.000 0.961 113 D HN 0.390 nan 8.370 nan 0.000 0.470 114 R N 0.513 121.015 120.500 0.003 0.000 2.075 114 R HA 0.060 4.374 4.340 -0.043 0.000 0.232 114 R C 2.234 178.534 176.300 -0.001 0.000 1.126 114 R CA 1.057 57.172 56.100 0.024 0.000 0.963 114 R CB -0.223 30.112 30.300 0.058 0.000 0.858 114 R HN 0.095 nan 8.270 nan 0.000 0.435 115 A N 1.429 124.228 122.820 -0.035 0.000 1.902 115 A HA -0.162 4.132 4.320 -0.043 0.000 0.217 115 A C 2.092 179.613 177.584 -0.104 0.000 1.181 115 A CA 1.049 53.051 52.037 -0.057 0.000 0.623 115 A CB -0.450 18.508 19.000 -0.070 0.000 0.818 115 A HN 0.235 nan 8.150 nan 0.000 0.443 116 L N -0.128 120.979 121.223 -0.193 0.000 2.046 116 L HA -0.084 4.231 4.340 -0.043 0.000 0.208 116 L C 2.640 179.466 176.870 -0.074 0.000 1.077 116 L CA 2.275 56.987 54.840 -0.214 0.000 0.747 116 L CB -0.840 41.007 42.059 -0.354 0.000 0.896 116 L HN 0.338 nan 8.230 nan 0.000 0.432 117 A N -1.233 121.584 122.820 -0.005 0.000 1.908 117 A HA -0.249 4.046 4.320 -0.043 0.000 0.218 117 A C 2.394 180.052 177.584 0.122 0.000 1.181 117 A CA 1.925 54.030 52.037 0.113 0.000 0.627 117 A CB -1.512 17.557 19.000 0.114 0.000 0.818 117 A HN 0.650 nan 8.150 nan 0.000 0.445 118 C N -0.998 118.331 119.300 0.048 0.000 2.432 118 C HA -0.074 4.360 4.460 -0.043 0.000 0.277 118 C C 2.858 177.869 174.990 0.036 0.000 1.249 118 C CA 1.062 60.101 59.018 0.035 0.000 1.725 118 C CB -1.314 26.437 27.740 0.019 0.000 2.028 118 C HN 0.595 nan 8.230 nan 0.000 0.477 119 R N 0.263 120.766 120.500 0.004 0.000 2.096 119 R HA -0.081 4.234 4.340 -0.043 0.000 0.235 119 R C 2.199 178.527 176.300 0.047 0.000 1.127 119 R CA 1.330 57.426 56.100 -0.006 0.000 0.968 119 R CB -0.326 29.940 30.300 -0.057 0.000 0.861 119 R HN 0.581 nan 8.270 nan 0.000 0.440 120 M N 0.406 120.063 119.600 0.094 0.000 2.175 120 M HA -0.124 4.330 4.480 -0.043 0.000 0.264 120 M C 2.174 178.729 176.300 0.425 0.000 1.063 120 M CA 1.419 56.834 55.300 0.191 0.000 1.119 120 M CB -0.183 32.477 32.600 0.100 0.000 1.377 120 M HN 0.130 nan 8.290 nan 0.000 0.415 121 L N -0.260 121.182 121.223 0.366 0.000 2.083 121 L HA -0.166 4.148 4.340 -0.043 0.000 0.209 121 L C 2.556 179.497 176.870 0.117 0.000 1.083 121 L CA 1.121 56.049 54.840 0.147 0.000 0.752 121 L CB -0.627 41.378 42.059 -0.091 0.000 0.899 121 L HN 0.289 nan 8.230 nan 0.000 0.433 122 A N -0.338 122.539 122.820 0.096 0.000 2.218 122 A HA 0.337 4.631 4.320 -0.043 0.000 0.209 122 A C 1.275 178.903 177.584 0.074 0.000 1.168 122 A CA 0.414 52.489 52.037 0.063 0.000 0.804 122 A CB -0.383 18.637 19.000 0.033 0.000 0.834 122 A HN 0.265 nan 8.150 nan 0.000 0.482 123 A N 0.837 123.721 122.820 0.107 0.000 2.498 123 A HA 0.455 4.750 4.320 -0.043 0.000 0.239 123 A C -0.827 176.812 177.584 0.092 0.000 1.068 123 A CA -0.803 51.288 52.037 0.090 0.000 0.766 123 A CB 0.079 19.140 19.000 0.102 0.000 1.003 123 A HN 0.209 nan 8.150 nan 0.000 0.497 124 P HA -0.145 nan 4.420 nan 0.000 0.218 124 P C 0.565 177.905 177.300 0.067 0.000 1.148 124 P CA 1.608 64.741 63.100 0.056 0.000 0.822 124 P CB 0.006 31.730 31.700 0.039 0.000 0.784 125 D N -0.907 119.546 120.400 0.088 0.000 2.336 125 D HA 0.126 4.741 4.640 -0.043 0.000 0.228 125 D C 0.358 176.748 176.300 0.152 0.000 1.120 125 D CA -0.455 53.607 54.000 0.103 0.000 0.839 125 D CB -0.611 40.253 40.800 0.106 0.000 0.932 125 D HN -0.019 nan 8.370 nan 0.000 0.509 126 A N 0.281 123.203 122.820 0.170 0.000 2.531 126 A HA 0.294 4.588 4.320 -0.043 0.000 0.236 126 A C 0.163 177.723 177.584 -0.040 0.000 1.062 126 A CA 0.198 52.368 52.037 0.221 0.000 0.760 126 A CB 0.278 19.475 19.000 0.328 0.000 0.995 126 A HN 0.361 nan 8.150 nan 0.000 0.501 127 Q N 1.389 120.937 119.800 -0.421 0.000 2.495 127 Q HA 0.348 4.662 4.340 -0.043 0.000 0.287 127 Q C -2.153 173.756 176.000 -0.152 0.000 1.078 127 Q CA -1.839 53.761 55.803 -0.339 0.000 0.793 127 Q CB 1.953 30.372 28.738 -0.532 0.000 1.459 127 Q HN 0.387 nan 8.270 nan 0.000 0.422 128 P HA -0.241 nan 4.420 nan 0.000 0.216 128 P C 1.059 178.417 177.300 0.096 0.000 1.153 128 P CA 1.808 64.980 63.100 0.119 0.000 0.858 128 P CB 0.111 31.843 31.700 0.053 0.000 0.789 129 S N -2.103 113.573 115.700 -0.040 0.000 2.547 129 S HA -0.169 4.275 4.470 -0.043 0.000 0.235 129 S C 1.555 176.148 174.600 -0.012 0.000 0.980 129 S CA 0.750 58.942 58.200 -0.013 0.000 0.941 129 S CB -1.636 61.558 63.200 -0.010 0.000 0.763 129 S HN 0.386 nan 8.310 nan 0.000 0.532 130 H N -0.431 118.452 119.070 -0.312 0.000 2.555 130 H HA 0.269 4.799 4.556 -0.043 0.000 0.269 130 H C -0.611 174.089 175.328 -1.046 0.000 0.988 130 H CA 0.028 55.665 56.048 -0.686 0.000 1.178 130 H CB 0.078 29.280 29.762 -0.934 0.000 1.373 130 H HN 0.438 nan 8.280 nan 0.000 0.588 131 F N 0.323 120.347 119.950 0.124 0.000 2.540 131 F HA 0.405 4.905 4.527 -0.044 0.000 0.317 131 F C 0.081 175.905 175.800 0.040 0.000 1.104 131 F CA -1.143 56.896 58.000 0.065 0.000 0.913 131 F CB 1.570 40.593 39.000 0.038 0.000 1.170 131 F HN -0.233 nan 8.300 nan 0.000 0.450 132 R N 2.028 122.633 120.500 0.175 0.000 2.349 132 R HA 0.702 5.016 4.340 -0.043 0.000 0.299 132 R C -0.862 175.494 176.300 0.094 0.000 1.027 132 R CA -0.950 55.214 56.100 0.106 0.000 0.958 132 R CB 1.316 31.664 30.300 0.079 0.000 1.047 132 R HN 0.572 nan 8.270 nan 0.000 0.468 133 R N 2.035 122.568 120.500 0.056 0.000 2.621 133 R HA 0.404 4.718 4.340 -0.043 0.000 0.292 133 R C -2.115 174.184 176.300 -0.001 0.000 0.969 133 R CA -1.481 54.629 56.100 0.016 0.000 0.887 133 R CB 0.683 30.995 30.300 0.021 0.000 1.180 133 R HN 0.493 nan 8.270 nan 0.000 0.450 134 P HA 0.623 nan 4.420 nan 0.000 0.282 134 P C -0.424 176.805 177.300 -0.120 0.000 1.287 134 P CA -0.524 62.529 63.100 -0.078 0.000 0.792 134 P CB 1.105 32.758 31.700 -0.079 0.000 1.163 135 G N -1.344 107.313 108.800 -0.239 0.000 2.677 135 G HA2 0.309 4.243 3.960 -0.043 0.000 0.283 135 G HA3 0.309 4.243 3.960 -0.043 0.000 0.283 135 G C -0.832 173.723 174.900 -0.574 0.000 1.221 135 G CA -0.340 44.586 45.100 -0.290 0.000 0.851 135 G HN 0.555 nan 8.290 nan 0.000 0.504 136 H N -1.813 117.131 119.070 -0.212 0.000 2.893 136 H HA 0.551 5.076 4.556 -0.051 0.000 0.270 136 H C 0.084 175.251 175.328 -0.268 0.000 1.095 136 H CA -0.127 55.816 56.048 -0.175 0.000 1.186 136 H CB 1.194 30.956 29.762 0.000 0.000 1.562 136 H HN 0.215 nan 8.280 nan 0.000 0.536 137 V N 1.059 120.762 119.914 -0.353 0.000 2.628 137 V HA 0.264 4.358 4.120 -0.043 0.000 0.306 137 V C -0.934 174.818 176.094 -0.570 0.000 1.045 137 V CA -0.755 61.404 62.300 -0.236 0.000 0.905 137 V CB 1.681 33.475 31.823 -0.048 0.000 0.997 137 V HN 0.137 nan 8.190 nan 0.000 0.436 138 F N 5.150 125.145 119.950 0.075 0.000 2.311 138 F HA 0.473 4.968 4.527 -0.053 0.000 0.371 138 F C -2.284 173.568 175.800 0.085 0.000 1.083 138 F CA -2.428 55.635 58.000 0.105 0.000 1.113 138 F CB 1.270 40.380 39.000 0.184 0.000 1.349 138 F HN 0.302 nan 8.300 nan 0.000 0.470 139 P HA 0.233 nan 4.420 nan 0.000 0.271 139 P C -0.767 176.576 177.300 0.070 0.000 1.218 139 P CA -0.063 63.062 63.100 0.042 0.000 0.780 139 P CB 0.915 32.582 31.700 -0.055 0.000 0.901 140 L N 2.255 123.485 121.223 0.012 0.000 2.381 140 L HA 0.496 4.810 4.340 -0.043 0.000 0.274 140 L C 0.551 177.393 176.870 -0.046 0.000 0.988 140 L CA -0.816 53.992 54.840 -0.052 0.000 0.824 140 L CB 2.201 44.197 42.059 -0.105 0.000 1.263 140 L HN 0.263 nan 8.230 nan 0.000 0.410 141 R N 2.768 123.238 120.500 -0.050 0.000 2.242 141 R HA 0.541 4.856 4.340 -0.043 0.000 0.334 141 R C -0.051 176.225 176.300 -0.041 0.000 1.071 141 R CA -0.263 55.814 56.100 -0.037 0.000 0.922 141 R CB 0.916 31.199 30.300 -0.028 0.000 1.023 141 R HN 0.764 nan 8.270 nan 0.000 0.458 142 A N 4.006 126.807 122.820 -0.032 0.000 2.445 142 A HA 0.230 4.524 4.320 -0.043 0.000 0.242 142 A C 0.316 177.884 177.584 -0.028 0.000 1.075 142 A CA -0.512 51.507 52.037 -0.031 0.000 0.777 142 A CB 0.449 19.435 19.000 -0.023 0.000 1.013 142 A HN 0.697 nan 8.150 nan 0.000 0.493 143 V N -0.168 119.729 119.914 -0.029 0.000 2.881 143 V HA 0.498 4.593 4.120 -0.043 0.000 0.303 143 V C 1.377 177.459 176.094 -0.021 0.000 1.070 143 V CA 0.095 62.381 62.300 -0.024 0.000 1.074 143 V CB 0.197 32.006 31.823 -0.025 0.000 1.012 143 V HN 1.402 nan 8.190 nan 0.000 0.482 144 A N 3.177 125.987 122.820 -0.017 0.000 1.978 144 A HA 0.002 4.296 4.320 -0.043 0.000 0.220 144 A C 2.062 179.637 177.584 -0.015 0.000 1.170 144 A CA 2.027 54.056 52.037 -0.014 0.000 0.636 144 A CB -1.238 17.755 19.000 -0.012 0.000 0.810 144 A HN 1.539 nan 8.150 nan 0.000 0.448 145 G N -1.600 107.189 108.800 -0.017 0.000 2.848 145 G HA2 0.408 4.343 3.960 -0.043 0.000 0.208 145 G HA3 0.408 4.343 3.960 -0.043 0.000 0.208 145 G C 1.083 175.970 174.900 -0.021 0.000 1.152 145 G CA 0.645 45.734 45.100 -0.018 0.000 0.789 145 G HN 1.599 nan 8.290 nan 0.000 0.531 146 G N -0.647 108.139 108.800 -0.024 0.000 2.645 146 G HA2 -0.181 3.754 3.960 -0.043 0.000 0.239 146 G HA3 -0.181 3.754 3.960 -0.043 0.000 0.239 146 G C 1.204 176.082 174.900 -0.036 0.000 1.331 146 G CA 1.059 46.142 45.100 -0.029 0.000 0.890 146 G HN 1.178 nan 8.290 nan 0.000 0.572 147 V N -2.015 117.874 119.914 -0.042 0.000 2.594 147 V HA -0.096 3.998 4.120 -0.043 0.000 0.253 147 V C 2.627 178.693 176.094 -0.047 0.000 1.069 147 V CA 2.717 64.986 62.300 -0.052 0.000 1.082 147 V CB -0.766 31.020 31.823 -0.061 0.000 0.680 147 V HN 0.690 nan 8.190 nan 0.000 0.469 148 R N 0.794 121.273 120.500 -0.036 0.000 2.148 148 R HA 0.114 4.428 4.340 -0.043 0.000 0.227 148 R C 2.408 178.689 176.300 -0.032 0.000 1.103 148 R CA 1.356 57.436 56.100 -0.033 0.000 0.983 148 R CB -0.430 29.855 30.300 -0.026 0.000 0.874 148 R HN 0.637 nan 8.270 nan 0.000 0.451 149 A N 0.598 123.399 122.820 -0.031 0.000 1.943 149 A HA 0.024 4.319 4.320 -0.043 0.000 0.213 149 A C 1.054 178.619 177.584 -0.033 0.000 1.181 149 A CA 0.365 52.385 52.037 -0.028 0.000 0.653 149 A CB 0.225 19.210 19.000 -0.025 0.000 0.833 149 A HN 0.112 nan 8.150 nan 0.000 0.451 150 R N -0.047 120.429 120.500 -0.040 0.000 2.518 150 R HA 0.324 4.639 4.340 -0.043 0.000 0.296 150 R C -1.053 175.210 176.300 -0.062 0.000 1.080 150 R CA -0.503 55.570 56.100 -0.046 0.000 0.922 150 R CB 0.753 31.027 30.300 -0.042 0.000 1.184 150 R HN 0.272 nan 8.270 nan 0.000 0.445 151 R N 2.380 122.837 120.500 -0.072 0.000 4.779 151 R HA 0.175 4.490 4.340 -0.043 0.000 0.217 151 R C 0.326 176.538 176.300 -0.147 0.000 1.934 151 R CA 0.016 56.055 56.100 -0.102 0.000 1.623 151 R CB 0.770 31.014 30.300 -0.094 0.000 1.364 151 R HN 0.520 nan 8.270 nan 0.000 0.799 152 G N -1.352 107.367 108.800 -0.135 0.000 2.471 152 G HA2 0.169 4.104 3.960 -0.043 0.000 0.332 152 G HA3 0.169 4.104 3.960 -0.043 0.000 0.332 152 G C -0.099 174.695 174.900 -0.176 0.000 1.176 152 G CA -0.641 44.364 45.100 -0.158 0.000 0.949 152 G HN 0.331 nan 8.290 nan 0.000 0.488 153 H N -0.475 118.573 119.070 -0.037 0.000 2.457 153 H HA -0.034 4.502 4.556 -0.032 0.000 0.294 153 H C 2.667 177.979 175.328 -0.027 0.000 1.064 153 H CA 1.906 57.938 56.048 -0.026 0.000 1.330 153 H CB 0.202 29.957 29.762 -0.011 0.000 1.395 153 H HN 0.446 nan 8.280 nan 0.000 0.541 154 T N 0.526 115.120 114.554 0.067 0.000 2.674 154 T HA -0.157 4.168 4.350 -0.043 0.000 0.265 154 T C 1.757 176.455 174.700 -0.003 0.000 1.039 154 T CA 1.663 63.773 62.100 0.016 0.000 1.150 154 T CB -0.139 68.709 68.868 -0.032 0.000 0.864 154 T HN 0.361 nan 8.240 nan 0.000 0.427 155 E N 1.252 121.436 120.200 -0.028 0.000 2.110 155 E HA 0.032 4.356 4.350 -0.043 0.000 0.193 155 E C 2.347 178.916 176.600 -0.050 0.000 0.988 155 E CA 1.072 57.448 56.400 -0.040 0.000 0.804 155 E CB -0.563 29.106 29.700 -0.052 0.000 0.745 155 E HN 0.484 nan 8.360 nan 0.000 0.458 156 A N 0.538 123.324 122.820 -0.056 0.000 1.933 156 A HA -0.098 4.197 4.320 -0.043 0.000 0.218 156 A C 2.427 179.957 177.584 -0.091 0.000 1.175 156 A CA 1.846 53.837 52.037 -0.077 0.000 0.628 156 A CB -1.211 17.748 19.000 -0.068 0.000 0.814 156 A HN 0.359 nan 8.150 nan 0.000 0.444 157 G N -0.697 108.088 108.800 -0.025 0.000 2.404 157 G HA2 -0.091 3.844 3.960 -0.043 0.000 0.215 157 G HA3 -0.091 3.844 3.960 -0.043 0.000 0.215 157 G C 1.505 176.381 174.900 -0.040 0.000 1.174 157 G CA 1.158 46.251 45.100 -0.013 0.000 0.780 157 G HN 0.310 nan 8.290 nan 0.000 0.537 158 V N 0.645 120.548 119.914 -0.018 0.000 2.407 158 V HA -0.147 3.947 4.120 -0.043 0.000 0.248 158 V C 2.655 178.719 176.094 -0.049 0.000 1.055 158 V CA 2.270 64.563 62.300 -0.012 0.000 1.049 158 V CB -0.251 31.567 31.823 -0.008 0.000 0.662 158 V HN 0.437 nan 8.190 nan 0.000 0.455 159 E N 0.200 120.351 120.200 -0.082 0.000 2.077 159 E HA -0.186 4.139 4.350 -0.043 0.000 0.193 159 E C 2.083 178.586 176.600 -0.163 0.000 0.989 159 E CA 1.324 57.667 56.400 -0.095 0.000 0.800 159 E CB -0.291 29.356 29.700 -0.089 0.000 0.746 159 E HN 0.544 nan 8.360 nan 0.000 0.452 160 L N -0.445 120.586 121.223 -0.320 0.000 2.046 160 L HA -0.248 4.066 4.340 -0.043 0.000 0.208 160 L C 2.520 179.149 176.870 -0.402 0.000 1.077 160 L CA 0.990 55.462 54.840 -0.614 0.000 0.747 160 L CB -0.362 40.863 42.059 -1.390 0.000 0.896 160 L HN 0.353 nan 8.230 nan 0.000 0.432 161 C N -0.731 118.488 119.300 -0.135 0.000 2.413 161 C HA -0.186 4.249 4.460 -0.043 0.000 0.276 161 C C 3.014 178.051 174.990 0.079 0.000 1.236 161 C CA 0.928 60.050 59.018 0.172 0.000 1.735 161 C CB -0.938 26.902 27.740 0.167 0.000 2.031 161 C HN 0.483 nan 8.230 nan 0.000 0.474 162 R N 0.573 121.082 120.500 0.015 0.000 2.073 162 R HA -0.110 4.205 4.340 -0.043 0.000 0.234 162 R C 2.082 178.394 176.300 0.020 0.000 1.134 162 R CA 1.547 57.658 56.100 0.017 0.000 0.952 162 R CB -0.392 29.910 30.300 0.002 0.000 0.850 162 R HN 0.494 nan 8.270 nan 0.000 0.433 163 L N 0.102 121.321 121.223 -0.008 0.000 2.131 163 L HA -0.090 4.224 4.340 -0.043 0.000 0.210 163 L C 2.292 179.180 176.870 0.030 0.000 1.092 163 L CA 1.210 56.053 54.840 0.004 0.000 0.759 163 L CB -0.268 41.761 42.059 -0.049 0.000 0.903 163 L HN 0.313 nan 8.230 nan 0.000 0.435 164 A N -0.689 122.169 122.820 0.062 0.000 2.275 164 A HA 0.356 4.650 4.320 -0.043 0.000 0.212 164 A C 1.627 179.272 177.584 0.100 0.000 1.201 164 A CA 0.545 52.654 52.037 0.121 0.000 0.843 164 A CB -0.272 18.901 19.000 0.289 0.000 0.873 164 A HN 0.458 nan 8.150 nan 0.000 0.492 165 G N -0.036 108.811 108.800 0.077 0.000 2.198 165 G HA2 -0.238 3.697 3.960 -0.043 0.000 0.260 165 G HA3 -0.238 3.697 3.960 -0.043 0.000 0.260 165 G C 0.097 175.034 174.900 0.061 0.000 1.025 165 G CA 0.592 45.727 45.100 0.058 0.000 0.769 165 G HN 0.413 nan 8.290 nan 0.000 0.507 166 K N -0.384 120.070 120.400 0.090 0.000 2.177 166 K HA 0.535 4.829 4.320 -0.043 0.000 0.238 166 K C 1.003 177.642 176.600 0.066 0.000 1.015 166 K CA -0.982 55.352 56.287 0.079 0.000 0.922 166 K CB 0.508 33.084 32.500 0.127 0.000 1.127 166 K HN 0.140 nan 8.250 nan 0.000 0.469 167 R N 1.714 122.243 120.500 0.048 0.000 2.734 167 R HA 0.052 4.367 4.340 -0.043 0.000 0.266 167 R C -1.834 174.500 176.300 0.058 0.000 1.044 167 R CA -1.310 54.816 56.100 0.043 0.000 1.128 167 R CB -0.389 29.931 30.300 0.033 0.000 1.010 167 R HN 0.369 nan 8.270 nan 0.000 0.461 168 P HA 0.081 nan 4.420 nan 0.000 0.237 168 P C -0.765 176.560 177.300 0.041 0.000 1.723 168 P CA 0.175 63.301 63.100 0.043 0.000 0.882 168 P CB 0.224 31.940 31.700 0.027 0.000 1.810 169 V N -0.015 119.933 119.914 0.056 0.000 2.668 169 V HA 0.670 4.764 4.120 -0.043 0.000 0.304 169 V C 0.110 176.253 176.094 0.083 0.000 1.071 169 V CA -0.887 61.443 62.300 0.049 0.000 0.894 169 V CB 1.830 33.668 31.823 0.026 0.000 1.008 169 V HN 0.253 nan 8.190 nan 0.000 0.425 170 A N 4.135 127.016 122.820 0.102 0.000 2.312 170 A HA 1.021 5.316 4.320 -0.043 0.000 0.310 170 A C -0.937 176.714 177.584 0.112 0.000 1.139 170 A CA -0.768 51.362 52.037 0.156 0.000 0.886 170 A CB 1.994 21.131 19.000 0.228 0.000 1.350 170 A HN 0.847 nan 8.150 nan 0.000 0.479 171 V N 0.774 120.770 119.914 0.135 0.000 2.638 171 V HA 0.591 4.685 4.120 -0.043 0.000 0.306 171 V C -0.555 175.644 176.094 0.175 0.000 1.052 171 V CA -0.205 62.174 62.300 0.132 0.000 0.885 171 V CB 1.105 32.997 31.823 0.116 0.000 0.999 171 V HN 0.920 nan 8.190 nan 0.000 0.424 172 I N 0.912 121.570 120.570 0.147 0.000 2.865 172 I HA 0.984 5.128 4.170 -0.043 0.000 0.302 172 I C -0.703 175.465 176.117 0.085 0.000 1.140 172 I CA -0.454 60.922 61.300 0.125 0.000 1.021 172 I CB 2.550 40.605 38.000 0.092 0.000 1.233 172 I HN 0.584 nan 8.210 nan 0.000 0.427 173 S N 2.253 117.973 115.700 0.033 0.000 2.552 173 S HA 0.412 4.856 4.470 -0.043 0.000 0.272 173 S C -1.422 173.120 174.600 -0.096 0.000 1.150 173 S CA -0.589 57.602 58.200 -0.015 0.000 0.849 173 S CB 1.774 64.982 63.200 0.014 0.000 1.113 173 S HN 0.769 nan 8.310 nan 0.000 0.458 174 E N 2.062 122.189 120.200 -0.122 0.000 2.338 174 E HA 0.352 4.676 4.350 -0.043 0.000 0.272 174 E C -0.524 175.976 176.600 -0.165 0.000 1.029 174 E CA 0.034 56.333 56.400 -0.167 0.000 0.872 174 E CB 0.466 30.085 29.700 -0.136 0.000 1.015 174 E HN 0.490 nan 8.360 nan 0.000 0.417 175 I N 3.813 124.257 120.570 -0.210 0.000 2.363 175 I HA 0.071 4.216 4.170 -0.043 0.000 0.292 175 I C 0.158 176.154 176.117 -0.202 0.000 1.075 175 I CA -0.708 60.422 61.300 -0.283 0.000 1.333 175 I CB 0.015 37.731 38.000 -0.473 0.000 1.415 175 I HN 0.308 nan 8.210 nan 0.000 0.502 176 V N 2.425 122.245 119.914 -0.158 0.000 3.134 176 V HA 0.455 4.550 4.120 -0.043 0.000 0.313 176 V C -0.171 175.878 176.094 -0.076 0.000 1.069 176 V CA -0.676 61.564 62.300 -0.099 0.000 1.048 176 V CB 1.799 33.576 31.823 -0.077 0.000 1.119 176 V HN 0.642 nan 8.190 nan 0.000 0.461 177 D N 1.504 121.879 120.400 -0.041 0.000 2.412 177 D HA 0.246 4.861 4.640 -0.043 0.000 0.224 177 D C 0.336 176.632 176.300 -0.008 0.000 1.093 177 D CA -0.329 53.664 54.000 -0.011 0.000 0.850 177 D CB 1.346 42.145 40.800 -0.001 0.000 1.046 177 D HN 0.805 nan 8.370 nan 0.000 0.507 178 D N 2.904 123.305 120.400 0.002 0.000 2.363 178 D HA 0.157 4.771 4.640 -0.043 0.000 0.226 178 D C 1.247 177.548 176.300 0.003 0.000 1.020 178 D CA 0.353 54.350 54.000 -0.006 0.000 0.892 178 D CB -0.272 40.521 40.800 -0.012 0.000 0.900 178 D HN 0.581 nan 8.370 nan 0.000 0.531 179 G N -0.382 108.426 108.800 0.012 0.000 2.598 179 G HA2 -0.231 3.703 3.960 -0.043 0.000 0.244 179 G HA3 -0.231 3.703 3.960 -0.043 0.000 0.244 179 G C -0.779 174.131 174.900 0.018 0.000 1.302 179 G CA -0.390 44.717 45.100 0.013 0.000 0.903 179 G HN 0.416 nan 8.290 nan 0.000 0.575 180 Q N 0.072 119.880 119.800 0.014 0.000 2.306 180 Q HA 0.587 4.901 4.340 -0.043 0.000 0.265 180 Q C 0.303 176.310 176.000 0.011 0.000 1.022 180 Q CA -0.400 55.413 55.803 0.016 0.000 0.853 180 Q CB 1.771 30.518 28.738 0.015 0.000 1.327 180 Q HN 0.762 nan 8.270 nan 0.000 0.449 181 E N 0.841 121.049 120.200 0.012 0.000 2.398 181 E HA 0.237 4.561 4.350 -0.043 0.000 0.263 181 E C -1.119 175.485 176.600 0.007 0.000 1.046 181 E CA -0.196 56.209 56.400 0.008 0.000 0.908 181 E CB 0.648 30.354 29.700 0.011 0.000 0.963 181 E HN 0.330 nan 8.360 nan 0.000 0.431 182 V N 4.118 124.034 119.914 0.004 0.000 2.409 182 V HA 0.087 4.181 4.120 -0.043 0.000 0.290 182 V C -0.421 175.675 176.094 0.003 0.000 1.017 182 V CA -0.834 61.468 62.300 0.004 0.000 0.841 182 V CB 1.203 33.028 31.823 0.002 0.000 1.003 182 V HN 0.795 nan 8.190 nan 0.000 0.426 183 E N 3.931 124.133 120.200 0.004 0.000 2.558 183 E HA 0.298 4.622 4.350 -0.043 0.000 0.255 183 E C 1.316 177.918 176.600 0.003 0.000 0.968 183 E CA 1.484 57.887 56.400 0.004 0.000 0.939 183 E CB 0.324 30.026 29.700 0.005 0.000 0.921 183 E HN 1.083 nan 8.360 nan 0.000 0.477 184 G N 4.462 113.263 108.800 0.002 0.000 2.168 184 G HA2 -0.278 3.657 3.960 -0.043 0.000 0.263 184 G HA3 -0.278 3.657 3.960 -0.043 0.000 0.263 184 G C -0.115 174.785 174.900 0.001 0.000 0.977 184 G CA 0.528 45.629 45.100 0.001 0.000 0.659 184 G HN 0.481 nan 8.290 nan 0.000 0.533 185 R N -0.505 119.996 120.500 0.000 0.000 2.621 185 R HA 0.690 5.004 4.340 -0.043 0.000 0.292 185 R C 0.181 176.480 176.300 -0.002 0.000 0.969 185 R CA -0.306 55.794 56.100 -0.000 0.000 0.887 185 R CB 1.602 31.902 30.300 -0.000 0.000 1.180 185 R HN 0.591 nan 8.270 nan 0.000 0.450 186 A N 2.417 125.236 122.820 -0.002 0.000 3.074 186 A HA 0.375 4.669 4.320 -0.043 0.000 0.251 186 A C 0.292 177.874 177.584 -0.005 0.000 1.695 186 A CA -0.291 51.744 52.037 -0.004 0.000 1.343 186 A CB -0.668 18.330 19.000 -0.004 0.000 1.078 186 A HN 0.448 nan 8.150 nan 0.000 0.644 187 V N -2.881 117.030 119.914 -0.004 0.000 3.188 187 V HA 0.789 4.883 4.120 -0.043 0.000 0.305 187 V C -1.135 174.957 176.094 -0.004 0.000 1.232 187 V CA -1.419 60.878 62.300 -0.004 0.000 1.043 187 V CB 1.983 33.804 31.823 -0.003 0.000 1.068 187 V HN 0.347 nan 8.190 nan 0.000 0.439 188 R N 1.311 121.808 120.500 -0.004 0.000 2.561 188 R HA 0.833 5.147 4.340 -0.043 0.000 0.297 188 R C -0.325 175.974 176.300 -0.001 0.000 0.969 188 R CA -0.237 55.862 56.100 -0.002 0.000 0.879 188 R CB 2.053 32.350 30.300 -0.005 0.000 1.178 188 R HN 1.225 nan 8.270 nan 0.000 0.445 189 A N 1.482 124.303 122.820 0.002 0.000 2.327 189 A HA 0.548 4.842 4.320 -0.043 0.000 0.283 189 A C 0.590 178.176 177.584 0.004 0.000 1.127 189 A CA 0.312 52.351 52.037 0.003 0.000 0.810 189 A CB 0.444 19.447 19.000 0.004 0.000 1.066 189 A HN 1.066 nan 8.150 nan 0.000 0.492 190 A N 1.682 124.503 122.820 0.003 0.000 2.610 190 A HA -0.067 4.227 4.320 -0.043 0.000 0.299 190 A C -1.640 175.946 177.584 0.003 0.000 1.487 190 A CA 0.619 52.658 52.037 0.004 0.000 0.743 190 A CB -2.106 16.898 19.000 0.006 0.000 1.070 190 A HN 0.716 nan 8.150 nan 0.000 0.439 191 P HA 0.702 nan 4.420 nan 0.000 0.279 191 P C 0.793 178.090 177.300 -0.005 0.000 1.276 191 P CA 0.645 63.743 63.100 -0.003 0.000 0.801 191 P CB 1.509 33.204 31.700 -0.009 0.000 1.127 192 G N -0.784 108.010 108.800 -0.009 0.000 2.435 192 G HA2 0.444 4.379 3.960 -0.043 0.000 0.228 192 G HA3 0.444 4.379 3.960 -0.043 0.000 0.228 192 G C -1.595 173.294 174.900 -0.019 0.000 1.198 192 G CA -0.484 44.610 45.100 -0.010 0.000 0.948 192 G HN 0.381 nan 8.290 nan 0.000 0.487 193 M N 0.293 119.883 119.600 -0.018 0.000 2.535 193 M HA 0.596 5.050 4.480 -0.043 0.000 0.314 193 M C -0.775 175.510 176.300 -0.024 0.000 1.153 193 M CA -0.962 54.321 55.300 -0.030 0.000 0.924 193 M CB 1.470 34.055 32.600 -0.025 0.000 1.710 193 M HN 0.420 nan 8.290 nan 0.000 0.451 194 L N 3.734 124.929 121.223 -0.046 0.000 2.380 194 L HA 0.338 4.653 4.340 -0.043 0.000 0.273 194 L C 0.104 176.970 176.870 -0.005 0.000 1.138 194 L CA 0.698 55.519 54.840 -0.031 0.000 0.832 194 L CB 0.165 42.173 42.059 -0.084 0.000 1.124 194 L HN 0.540 nan 8.230 nan 0.000 0.454 195 R N 2.673 123.186 120.500 0.022 0.000 2.837 195 R HA 0.551 4.865 4.340 -0.043 0.000 0.271 195 R C 0.616 176.956 176.300 0.067 0.000 0.993 195 R CA -0.255 55.871 56.100 0.043 0.000 0.931 195 R CB 0.859 31.182 30.300 0.039 0.000 1.206 195 R HN 0.792 nan 8.270 nan 0.000 0.474 196 G N 2.132 110.991 108.800 0.099 0.000 2.669 196 G HA2 -0.450 3.485 3.960 -0.043 0.000 0.365 196 G HA3 -0.450 3.485 3.960 -0.043 0.000 0.365 196 G C 0.647 175.609 174.900 0.104 0.000 1.119 196 G CA 1.378 46.560 45.100 0.136 0.000 0.908 196 G HN 0.677 nan 8.290 nan 0.000 0.615 197 D N 1.517 121.949 120.400 0.053 0.000 2.182 197 D HA -0.050 4.564 4.640 -0.043 0.000 0.201 197 D C 2.539 178.858 176.300 0.032 0.000 0.986 197 D CA 1.583 55.589 54.000 0.010 0.000 0.847 197 D CB -0.394 40.403 40.800 -0.004 0.000 0.942 197 D HN 0.842 nan 8.370 nan 0.000 0.467 198 E N 0.088 120.320 120.200 0.054 0.000 2.150 198 E HA -0.135 4.190 4.350 -0.043 0.000 0.193 198 E C 1.845 178.519 176.600 0.124 0.000 0.985 198 E CA 0.842 57.287 56.400 0.076 0.000 0.814 198 E CB -0.435 29.303 29.700 0.064 0.000 0.752 198 E HN 0.215 nan 8.360 nan 0.000 0.466 199 C N 0.949 120.317 119.300 0.114 0.000 2.457 199 C HA 0.001 4.436 4.460 -0.043 0.000 0.278 199 C C 2.745 177.861 174.990 0.210 0.000 1.309 199 C CA 0.273 59.381 59.018 0.151 0.000 1.735 199 C CB -0.614 27.203 27.740 0.127 0.000 1.992 199 C HN 0.324 nan 8.230 nan 0.000 0.493 200 V N 1.553 121.540 119.914 0.123 0.000 2.358 200 V HA -0.183 3.912 4.120 -0.043 0.000 0.246 200 V C 2.742 178.883 176.094 0.078 0.000 1.047 200 V CA 2.189 64.525 62.300 0.059 0.000 1.035 200 V CB -1.217 30.531 31.823 -0.125 0.000 0.658 200 V HN 0.579 nan 8.190 nan 0.000 0.452 201 A N -0.492 122.372 122.820 0.074 0.000 1.933 201 A HA -0.239 4.056 4.320 -0.043 0.000 0.218 201 A C 2.111 179.747 177.584 0.087 0.000 1.175 201 A CA 1.960 54.027 52.037 0.050 0.000 0.628 201 A CB -0.709 18.314 19.000 0.039 0.000 0.814 201 A HN 0.549 nan 8.150 nan 0.000 0.444 202 F N 1.018 120.996 119.950 0.048 0.000 2.102 202 F HA -0.090 4.411 4.527 -0.043 0.000 0.298 202 F C 2.502 178.413 175.800 0.186 0.000 1.105 202 F CA 1.373 59.450 58.000 0.127 0.000 1.239 202 F CB -0.377 38.718 39.000 0.158 0.000 0.991 202 F HN 0.253 nan 8.300 nan 0.000 0.474 203 A N 0.899 123.926 122.820 0.345 0.000 1.883 203 A HA -0.193 4.101 4.320 -0.043 0.000 0.217 203 A C 2.256 179.875 177.584 0.059 0.000 1.186 203 A CA 1.638 53.817 52.037 0.236 0.000 0.624 203 A CB -0.618 18.533 19.000 0.252 0.000 0.822 203 A HN 0.346 nan 8.150 nan 0.000 0.444 204 R N -0.423 120.081 120.500 0.006 0.000 2.081 204 R HA -0.108 4.206 4.340 -0.043 0.000 0.235 204 R C 2.248 178.451 176.300 -0.161 0.000 1.131 204 R CA 1.579 57.645 56.100 -0.057 0.000 0.960 204 R CB -0.959 29.306 30.300 -0.058 0.000 0.856 204 R HN 0.743 nan 8.270 nan 0.000 0.436 205 R N -0.293 120.029 120.500 -0.296 0.000 2.120 205 R HA -0.144 4.171 4.340 -0.043 0.000 0.234 205 R C 0.887 176.742 176.300 -0.742 0.000 1.123 205 R CA 1.500 57.253 56.100 -0.580 0.000 0.975 205 R CB -0.114 29.702 30.300 -0.805 0.000 0.866 205 R HN 0.269 nan 8.270 nan 0.000 0.446 206 W N -0.328 120.808 121.300 -0.272 0.000 3.239 206 W HA 0.362 5.007 4.660 -0.025 0.000 0.368 206 W C 0.780 177.189 176.519 -0.183 0.000 1.154 206 W CA 0.016 57.196 57.345 -0.275 0.000 1.860 206 W CB 0.797 30.000 29.460 -0.429 0.000 1.094 206 W HN 0.305 nan 8.180 nan 0.000 0.643 207 G N 1.545 110.354 108.800 0.016 0.000 2.221 207 G HA2 -0.300 3.634 3.960 -0.043 0.000 0.265 207 G HA3 -0.300 3.634 3.960 -0.043 0.000 0.265 207 G C -0.271 174.665 174.900 0.061 0.000 1.041 207 G CA -0.054 45.060 45.100 0.023 0.000 0.807 207 G HN 0.230 nan 8.290 nan 0.000 0.502 208 L N -0.731 120.549 121.223 0.095 0.000 2.330 208 L HA 0.614 4.929 4.340 -0.043 0.000 0.271 208 L C 0.502 177.454 176.870 0.137 0.000 1.013 208 L CA -1.401 53.523 54.840 0.139 0.000 0.816 208 L CB 1.261 43.447 42.059 0.212 0.000 1.287 208 L HN -0.147 nan 8.230 nan 0.000 0.435 209 K N 1.208 121.696 120.400 0.148 0.000 2.154 209 K HA 0.538 4.833 4.320 -0.043 0.000 0.264 209 K C -0.725 175.987 176.600 0.185 0.000 1.008 209 K CA -0.404 55.969 56.287 0.143 0.000 0.937 209 K CB 2.285 34.861 32.500 0.126 0.000 1.002 209 K HN 0.330 nan 8.250 nan 0.000 0.469 210 V N 1.853 121.885 119.914 0.197 0.000 2.760 210 V HA 0.613 4.707 4.120 -0.043 0.000 0.309 210 V C -0.965 175.328 176.094 0.333 0.000 1.077 210 V CA -0.477 61.982 62.300 0.265 0.000 0.910 210 V CB 1.432 33.421 31.823 0.277 0.000 1.008 210 V HN 1.090 nan 8.190 nan 0.000 0.424 211 C N 2.527 121.983 119.300 0.260 0.000 3.336 211 C HA 0.956 5.391 4.460 -0.043 0.000 0.339 211 C C -0.084 174.792 174.990 -0.190 0.000 1.468 211 C CA 0.073 59.142 59.018 0.084 0.000 1.287 211 C CB 1.179 28.933 27.740 0.023 0.000 1.682 211 C HN 1.219 nan 8.230 nan 0.000 0.451 212 T N -1.399 112.915 114.554 -0.401 0.000 2.918 212 T HA 0.587 4.911 4.350 -0.043 0.000 0.286 212 T C 0.794 175.363 174.700 -0.218 0.000 1.026 212 T CA -0.705 61.161 62.100 -0.390 0.000 1.031 212 T CB 1.059 69.590 68.868 -0.562 0.000 1.046 212 T HN 0.665 nan 8.240 nan 0.000 0.479 213 I N 0.651 121.109 120.570 -0.186 0.000 2.361 213 I HA -0.120 4.025 4.170 -0.043 0.000 0.251 213 I C 2.790 178.829 176.117 -0.131 0.000 1.133 213 I CA 1.353 62.559 61.300 -0.156 0.000 1.413 213 I CB -0.279 37.607 38.000 -0.189 0.000 1.073 213 I HN 0.891 nan 8.210 nan 0.000 0.424 214 E N 1.270 121.384 120.200 -0.142 0.000 2.058 214 E HA -0.282 4.042 4.350 -0.043 0.000 0.194 214 E C 1.530 178.079 176.600 -0.086 0.000 0.997 214 E CA 1.802 58.138 56.400 -0.107 0.000 0.801 214 E CB 0.069 29.701 29.700 -0.113 0.000 0.746 214 E HN 0.418 nan 8.360 nan 0.000 0.450 215 D N 0.106 120.440 120.400 -0.110 0.000 2.178 215 D HA -0.144 4.470 4.640 -0.043 0.000 0.202 215 D C 1.883 178.168 176.300 -0.025 0.000 0.974 215 D CA 0.756 54.720 54.000 -0.061 0.000 0.841 215 D CB -0.220 40.536 40.800 -0.073 0.000 0.953 215 D HN 0.274 nan 8.370 nan 0.000 0.478 216 M N -0.013 119.553 119.600 -0.057 0.000 2.117 216 M HA -0.118 4.337 4.480 -0.043 0.000 0.262 216 M C 1.915 178.222 176.300 0.011 0.000 1.065 216 M CA 1.190 56.468 55.300 -0.036 0.000 1.114 216 M CB 0.057 32.607 32.600 -0.083 0.000 1.361 216 M HN -0.063 nan 8.290 nan 0.000 0.408 217 I N 0.182 120.739 120.570 -0.021 0.000 2.226 217 I HA -0.261 3.884 4.170 -0.043 0.000 0.245 217 I C 2.593 178.713 176.117 0.004 0.000 1.100 217 I CA 1.230 62.521 61.300 -0.015 0.000 1.374 217 I CB -0.604 37.374 38.000 -0.037 0.000 1.057 217 I HN 0.356 nan 8.210 nan 0.000 0.413 218 A N 0.043 122.867 122.820 0.006 0.000 1.908 218 A HA -0.325 3.970 4.320 -0.043 0.000 0.218 218 A C 2.163 179.763 177.584 0.027 0.000 1.181 218 A CA 2.251 54.293 52.037 0.009 0.000 0.627 218 A CB -1.038 17.967 19.000 0.009 0.000 0.818 218 A HN 0.555 nan 8.150 nan 0.000 0.445 219 H N -0.489 118.561 119.070 -0.033 0.000 2.293 219 H HA -0.088 4.444 4.556 -0.041 0.000 0.300 219 H C 1.855 177.167 175.328 -0.027 0.000 1.082 219 H CA 2.163 58.195 56.048 -0.027 0.000 1.308 219 H CB -0.172 29.572 29.762 -0.030 0.000 1.375 219 H HN 0.124 nan 8.280 nan 0.000 0.495 220 V N 0.976 120.927 119.914 0.062 0.000 2.407 220 V HA -0.231 3.863 4.120 -0.043 0.000 0.248 220 V C 2.079 178.138 176.094 -0.058 0.000 1.055 220 V CA 2.221 64.520 62.300 -0.001 0.000 1.049 220 V CB -0.486 31.354 31.823 0.028 0.000 0.662 220 V HN 0.541 nan 8.190 nan 0.000 0.455 221 E N -0.117 120.056 120.200 -0.046 0.000 2.265 221 E HA -0.241 4.084 4.350 -0.043 0.000 0.196 221 E C 2.199 178.757 176.600 -0.070 0.000 0.996 221 E CA 0.923 57.294 56.400 -0.048 0.000 0.832 221 E CB -0.151 29.529 29.700 -0.034 0.000 0.756 221 E HN 0.602 nan 8.360 nan 0.000 0.491 222 K N -0.161 120.171 120.400 -0.113 0.000 2.152 222 K HA -0.103 4.191 4.320 -0.043 0.000 0.206 222 K C 1.949 178.487 176.600 -0.105 0.000 1.048 222 K CA 1.481 57.696 56.287 -0.122 0.000 0.933 222 K CB 0.044 32.431 32.500 -0.188 0.000 0.721 222 K HN 0.029 nan 8.250 nan 0.000 0.447 223 T N 0.364 114.851 114.554 -0.111 0.000 3.033 223 T HA 0.034 4.359 4.350 -0.043 0.000 0.248 223 T C 1.208 175.878 174.700 -0.050 0.000 1.040 223 T CA 0.599 62.653 62.100 -0.076 0.000 1.133 223 T CB 0.255 69.077 68.868 -0.077 0.000 0.895 223 T HN 0.118 nan 8.240 nan 0.000 0.465 224 E N 0.620 120.792 120.200 -0.046 0.000 2.460 224 E HA 0.340 4.665 4.350 -0.043 0.000 0.200 224 E C 1.193 177.776 176.600 -0.029 0.000 1.011 224 E CA 0.208 56.589 56.400 -0.032 0.000 0.912 224 E CB 0.471 30.155 29.700 -0.027 0.000 0.953 224 E HN 0.491 nan 8.360 nan 0.000 0.494 225 G N 2.197 110.977 108.800 -0.033 0.000 2.829 225 G HA2 -0.273 3.662 3.960 -0.043 0.000 0.628 225 G HA3 -0.273 3.662 3.960 -0.043 0.000 0.628 225 G C -0.555 174.330 174.900 -0.025 0.000 1.412 225 G CA -0.559 44.525 45.100 -0.027 0.000 0.864 225 G HN 0.092 nan 8.290 nan 0.000 0.544 226 K N -0.026 120.361 120.400 -0.022 0.000 2.350 226 K HA 0.383 4.678 4.320 -0.043 0.000 0.279 226 K C 0.898 177.487 176.600 -0.019 0.000 1.027 226 K CA -0.766 55.509 56.287 -0.020 0.000 0.969 226 K CB 1.179 33.668 32.500 -0.018 0.000 0.954 226 K HN 0.441 nan 8.250 nan 0.000 0.474 227 L N 0.000 121.212 121.223 -0.019 0.000 2.949 227 L HA 0.000 4.314 4.340 -0.043 0.000 0.249 227 L CA 0.000 54.830 54.840 -0.018 0.000 0.813 227 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502