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 1ixn_1_C DATA FIRST_RESID 2 DATA SEQUENCE AELLLGVNID HIATLRNARG TAYPDPVQAA FIAEQAGADG ITVHLREDRR DATA SEQUENCE HITDRDVRIL RQTLDTRMNL EMAVTEEMLA IAVETKPHFC CLVPEKRQEV DATA SEQUENCE TTEGGLDVAG QRDKMRDACK RLADAGIQVS LFIDADEEQI KAAAEVGAPF DATA SEQUENCE IEIHTGCYAD AKTDAEQAQE LARIAKAATF AASLGLKVNA GHGLTYHNVK DATA SEQUENCE AIAAIPEMHE LNIGHAIIGR AVMTGLKDAV AEMKRLMLEA RG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.569 177.584 -0.025 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 3 E N 0.430 120.609 120.200 -0.036 0.000 2.318 3 E HA 0.557 4.906 4.350 -0.002 0.000 0.265 3 E C -0.405 176.148 176.600 -0.078 0.000 1.069 3 E CA -0.471 55.903 56.400 -0.043 0.000 0.893 3 E CB 0.845 30.526 29.700 -0.031 0.000 1.076 3 E HN 0.566 nan 8.360 nan 0.000 0.414 4 L N 3.922 125.106 121.223 -0.065 0.000 2.540 4 L HA 0.064 4.403 4.340 -0.002 0.000 0.276 4 L C -0.369 176.449 176.870 -0.088 0.000 1.212 4 L CA 0.175 54.967 54.840 -0.079 0.000 0.893 4 L CB 0.122 42.153 42.059 -0.046 0.000 1.138 4 L HN 0.530 nan 8.230 nan 0.000 0.491 5 L N 5.277 126.427 121.223 -0.121 0.000 2.360 5 L HA 0.459 4.798 4.340 -0.002 0.000 0.271 5 L C -0.292 176.546 176.870 -0.053 0.000 1.057 5 L CA -0.571 54.214 54.840 -0.092 0.000 0.803 5 L CB 1.737 43.721 42.059 -0.125 0.000 1.207 5 L HN 0.515 nan 8.230 nan 0.000 0.445 6 L N 1.278 122.480 121.223 -0.036 0.000 2.349 6 L HA 0.615 4.954 4.340 -0.002 0.000 0.278 6 L C -0.293 176.564 176.870 -0.022 0.000 0.996 6 L CA -0.300 54.524 54.840 -0.027 0.000 0.825 6 L CB 1.646 43.691 42.059 -0.023 0.000 1.243 6 L HN 0.683 nan 8.230 nan 0.000 0.412 7 G N 4.519 113.304 108.800 -0.025 0.000 2.384 7 G HA2 0.501 4.461 3.960 -0.002 0.000 0.316 7 G HA3 0.501 4.461 3.960 -0.002 0.000 0.316 7 G C -0.877 174.013 174.900 -0.017 0.000 1.160 7 G CA -0.287 44.798 45.100 -0.026 0.000 0.936 7 G HN 0.376 nan 8.290 nan 0.000 0.455 8 V N 3.811 123.718 119.914 -0.012 0.000 2.364 8 V HA 0.199 4.318 4.120 -0.002 0.000 0.272 8 V C 0.144 176.233 176.094 -0.010 0.000 1.036 8 V CA -1.216 61.081 62.300 -0.005 0.000 0.880 8 V CB 1.197 33.021 31.823 0.002 0.000 0.991 8 V HN 0.733 nan 8.190 nan 0.000 0.460 9 N N 5.422 124.120 118.700 -0.004 0.000 2.408 9 N HA 0.222 4.961 4.740 -0.002 0.000 0.257 9 N C 0.482 175.978 175.510 -0.024 0.000 1.064 9 N CA -0.385 52.652 53.050 -0.021 0.000 0.952 9 N CB 1.230 39.709 38.487 -0.013 0.000 1.093 9 N HN 0.778 nan 8.380 nan 0.000 0.490 10 I N -0.116 120.421 120.570 -0.055 0.000 3.891 10 I HA 0.220 4.389 4.170 -0.002 0.000 0.331 10 I C 0.247 176.277 176.117 -0.145 0.000 1.406 10 I CA -0.385 60.881 61.300 -0.056 0.000 1.139 10 I CB 0.140 38.121 38.000 -0.032 0.000 1.056 10 I HN 0.107 nan 8.210 nan 0.000 0.399 11 D N 1.945 122.167 120.400 -0.296 0.000 2.133 11 D HA -0.230 4.409 4.640 -0.002 0.000 0.192 11 D C 1.805 177.728 176.300 -0.629 0.000 1.001 11 D CA 1.723 55.306 54.000 -0.695 0.000 0.844 11 D CB -0.352 39.730 40.800 -1.195 0.000 0.944 11 D HN 0.545 nan 8.370 nan 0.000 0.447 12 H N -0.170 118.805 119.070 -0.158 0.000 2.563 12 H HA 0.022 4.577 4.556 -0.002 0.000 0.272 12 H C 1.971 177.300 175.328 0.002 0.000 1.005 12 H CA 0.128 56.162 56.048 -0.023 0.000 1.171 12 H CB 0.368 30.181 29.762 0.084 0.000 1.351 12 H HN 0.192 nan 8.280 nan 0.000 0.602 13 I N 0.415 121.009 120.570 0.040 0.000 2.286 13 I HA -0.132 4.037 4.170 -0.002 0.000 0.245 13 I C 2.569 178.709 176.117 0.039 0.000 1.104 13 I CA 0.860 62.188 61.300 0.048 0.000 1.397 13 I CB -0.993 37.024 38.000 0.029 0.000 1.072 13 I HN 0.112 nan 8.210 nan 0.000 0.417 14 A N 0.900 123.722 122.820 0.004 0.000 1.969 14 A HA -0.176 4.143 4.320 -0.002 0.000 0.218 14 A C 2.395 180.023 177.584 0.072 0.000 1.169 14 A CA 2.063 54.117 52.037 0.028 0.000 0.635 14 A CB -1.003 18.014 19.000 0.029 0.000 0.810 14 A HN 0.543 nan 8.150 nan 0.000 0.445 15 T N -2.131 112.491 114.554 0.113 0.000 2.833 15 T HA -0.125 4.224 4.350 -0.002 0.000 0.269 15 T C 1.714 176.475 174.700 0.102 0.000 1.054 15 T CA 1.519 63.715 62.100 0.161 0.000 1.135 15 T CB -0.372 68.673 68.868 0.295 0.000 0.869 15 T HN 0.132 nan 8.240 nan 0.000 0.466 16 L N 1.257 122.534 121.223 0.090 0.000 2.056 16 L HA 0.235 4.574 4.340 -0.002 0.000 0.207 16 L C 2.839 179.708 176.870 -0.001 0.000 1.078 16 L CA 1.564 56.438 54.840 0.057 0.000 0.749 16 L CB -0.922 41.180 42.059 0.071 0.000 0.901 16 L HN 0.287 nan 8.230 nan 0.000 0.433 17 R N -0.563 119.926 120.500 -0.019 0.000 2.070 17 R HA -0.175 4.164 4.340 -0.002 0.000 0.232 17 R C 1.921 178.165 176.300 -0.092 0.000 1.138 17 R CA 1.891 57.933 56.100 -0.097 0.000 0.936 17 R CB -0.282 29.980 30.300 -0.063 0.000 0.839 17 R HN 0.358 nan 8.270 nan 0.000 0.429 18 N N 0.638 119.317 118.700 -0.035 0.000 2.348 18 N HA -0.119 4.620 4.740 -0.002 0.000 0.185 18 N C 1.307 176.800 175.510 -0.028 0.000 1.019 18 N CA 1.219 54.251 53.050 -0.029 0.000 0.880 18 N CB -0.247 38.237 38.487 -0.005 0.000 0.965 18 N HN 0.369 nan 8.380 nan 0.000 0.437 19 A N -0.283 122.526 122.820 -0.018 0.000 2.125 19 A HA -0.005 4.314 4.320 -0.002 0.000 0.219 19 A C 2.203 179.771 177.584 -0.027 0.000 1.156 19 A CA 1.275 53.307 52.037 -0.009 0.000 0.671 19 A CB -0.101 18.905 19.000 0.010 0.000 0.794 19 A HN 0.150 nan 8.150 nan 0.000 0.459 20 R N -3.023 117.442 120.500 -0.059 0.000 2.507 20 R HA 0.285 4.624 4.340 -0.002 0.000 0.230 20 R C 1.132 177.385 176.300 -0.078 0.000 0.897 20 R CA 1.164 57.222 56.100 -0.069 0.000 1.006 20 R CB 0.402 30.641 30.300 -0.101 0.000 1.341 20 R HN 0.721 nan 8.270 nan 0.000 0.604 21 G N 0.586 109.330 108.800 -0.093 0.000 2.157 21 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.248 21 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.248 21 G C 0.313 175.151 174.900 -0.103 0.000 0.979 21 G CA 0.614 45.667 45.100 -0.077 0.000 0.650 21 G HN 0.543 nan 8.290 nan 0.000 0.529 22 T N -2.269 112.168 114.554 -0.194 0.000 2.729 22 T HA 0.679 5.028 4.350 -0.002 0.000 0.298 22 T C 1.678 176.251 174.700 -0.212 0.000 1.013 22 T CA 0.531 62.478 62.100 -0.255 0.000 0.957 22 T CB 1.519 69.992 68.868 -0.660 0.000 1.130 22 T HN 1.283 nan 8.240 nan 0.000 0.526 23 A N -0.276 122.471 122.820 -0.122 0.000 2.095 23 A HA 0.313 4.632 4.320 -0.002 0.000 0.212 23 A C 0.592 178.179 177.584 0.005 0.000 1.162 23 A CA -0.041 51.985 52.037 -0.018 0.000 0.753 23 A CB -0.675 18.365 19.000 0.067 0.000 0.840 23 A HN 0.869 nan 8.150 nan 0.000 0.468 24 Y N -0.790 119.523 120.300 0.022 0.000 2.457 24 Y HA 0.742 5.291 4.550 -0.002 0.000 0.333 24 Y C -2.969 172.947 175.900 0.027 0.000 1.119 24 Y CA -4.106 54.008 58.100 0.024 0.000 1.143 24 Y CB 0.603 39.075 38.460 0.021 0.000 1.230 24 Y HN -0.106 nan 8.280 nan 0.000 0.469 25 P HA 0.045 nan 4.420 nan 0.000 0.278 25 P C -0.986 176.382 177.300 0.114 0.000 1.238 25 P CA -0.096 63.130 63.100 0.209 0.000 0.794 25 P CB 1.386 33.183 31.700 0.162 0.000 0.955 26 D N 3.192 123.663 120.400 0.118 0.000 2.277 26 D HA 0.161 4.800 4.640 -0.002 0.000 0.249 26 D C -1.568 174.775 176.300 0.073 0.000 1.134 26 D CA -2.200 51.850 54.000 0.084 0.000 0.863 26 D CB 1.139 41.994 40.800 0.093 0.000 1.143 26 D HN 0.077 nan 8.370 nan 0.000 0.458 27 P HA -0.153 nan 4.420 nan 0.000 0.216 27 P C 1.571 178.897 177.300 0.043 0.000 1.150 27 P CA 0.576 63.696 63.100 0.032 0.000 0.843 27 P CB 0.400 32.105 31.700 0.010 0.000 0.787 28 V N -0.151 119.799 119.914 0.061 0.000 2.392 28 V HA -0.290 3.829 4.120 -0.002 0.000 0.249 28 V C 2.643 178.850 176.094 0.190 0.000 1.059 28 V CA 2.048 64.401 62.300 0.089 0.000 1.051 28 V CB -1.185 30.706 31.823 0.114 0.000 0.658 28 V HN 0.238 nan 8.190 nan 0.000 0.455 29 Q N -0.012 119.894 119.800 0.176 0.000 2.049 29 Q HA -0.143 4.196 4.340 -0.002 0.000 0.198 29 Q C 2.293 178.401 176.000 0.180 0.000 0.971 29 Q CA 1.664 57.589 55.803 0.204 0.000 0.833 29 Q CB -0.302 28.509 28.738 0.122 0.000 0.896 29 Q HN 0.586 nan 8.270 nan 0.000 0.434 30 A N 0.936 123.823 122.820 0.111 0.000 1.978 30 A HA -0.173 4.146 4.320 -0.002 0.000 0.220 30 A C 2.267 179.892 177.584 0.069 0.000 1.170 30 A CA 1.766 53.852 52.037 0.081 0.000 0.636 30 A CB -0.974 18.058 19.000 0.055 0.000 0.810 30 A HN 0.584 nan 8.150 nan 0.000 0.448 31 A N -1.073 121.772 122.820 0.042 0.000 1.877 31 A HA -0.026 4.293 4.320 -0.002 0.000 0.216 31 A C 1.997 179.563 177.584 -0.031 0.000 1.186 31 A CA 1.487 53.500 52.037 -0.040 0.000 0.620 31 A CB -0.786 18.129 19.000 -0.141 0.000 0.822 31 A HN 0.490 nan 8.150 nan 0.000 0.443 32 F N -0.099 119.857 119.950 0.010 0.000 2.134 32 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 32 F C 2.173 177.979 175.800 0.009 0.000 1.097 32 F CA 1.507 59.512 58.000 0.008 0.000 1.264 32 F CB -0.304 38.701 39.000 0.008 0.000 1.001 32 F HN 0.126 nan 8.300 nan 0.000 0.479 33 I N -0.356 120.336 120.570 0.203 0.000 2.179 33 I HA -0.327 3.842 4.170 -0.002 0.000 0.242 33 I C 2.629 178.794 176.117 0.081 0.000 1.088 33 I CA 1.226 62.596 61.300 0.117 0.000 1.357 33 I CB -0.731 37.321 38.000 0.087 0.000 1.051 33 I HN 0.108 nan 8.210 nan 0.000 0.409 34 A N 0.447 123.304 122.820 0.063 0.000 1.858 34 A HA -0.229 4.090 4.320 -0.002 0.000 0.216 34 A C 2.197 179.799 177.584 0.030 0.000 1.190 34 A CA 1.693 53.754 52.037 0.039 0.000 0.617 34 A CB -0.691 18.323 19.000 0.022 0.000 0.827 34 A HN 0.443 nan 8.150 nan 0.000 0.443 35 E N -0.518 119.694 120.200 0.021 0.000 2.267 35 E HA -0.224 4.126 4.350 -0.002 0.000 0.197 35 E C 1.682 178.302 176.600 0.034 0.000 0.998 35 E CA 1.275 57.681 56.400 0.011 0.000 0.830 35 E CB -0.132 29.557 29.700 -0.019 0.000 0.751 35 E HN 0.737 nan 8.360 nan 0.000 0.491 36 Q N -1.136 118.699 119.800 0.057 0.000 2.282 36 Q HA 0.206 4.545 4.340 -0.002 0.000 0.206 36 Q C 0.840 176.865 176.000 0.042 0.000 0.878 36 Q CA 0.092 55.929 55.803 0.056 0.000 0.944 36 Q CB 1.069 29.853 28.738 0.077 0.000 1.100 36 Q HN 0.120 nan 8.270 nan 0.000 0.509 37 A N -0.810 122.032 122.820 0.038 0.000 2.545 37 A HA 0.561 4.880 4.320 -0.002 0.000 0.263 37 A C 1.048 178.649 177.584 0.028 0.000 1.202 37 A CA 0.391 52.448 52.037 0.033 0.000 0.959 37 A CB 0.576 19.599 19.000 0.039 0.000 1.124 37 A HN 0.288 nan 8.150 nan 0.000 0.543 38 G N -1.758 107.055 108.800 0.021 0.000 2.273 38 G HA2 0.277 4.236 3.960 -0.002 0.000 0.162 38 G HA3 0.277 4.236 3.960 -0.002 0.000 0.162 38 G C 0.315 175.219 174.900 0.007 0.000 1.006 38 G CA -0.035 45.073 45.100 0.014 0.000 0.704 38 G HN 1.410 nan 8.290 nan 0.000 0.487 39 A N 0.565 123.390 122.820 0.008 0.000 2.328 39 A HA 0.620 4.940 4.320 -0.002 0.000 0.284 39 A C 0.812 178.394 177.584 -0.003 0.000 1.160 39 A CA 0.347 52.384 52.037 0.000 0.000 0.818 39 A CB 0.439 19.439 19.000 0.000 0.000 1.087 39 A HN 0.124 nan 8.150 nan 0.000 0.504 40 D N 1.601 121.997 120.400 -0.006 0.000 2.366 40 D HA 0.206 4.845 4.640 -0.002 0.000 0.205 40 D C 0.778 177.080 176.300 0.004 0.000 1.022 40 D CA 1.331 55.329 54.000 -0.003 0.000 0.868 40 D CB 0.743 41.540 40.800 -0.005 0.000 0.953 40 D HN 0.708 nan 8.370 nan 0.000 0.514 41 G N 0.201 109.002 108.800 0.002 0.000 2.698 41 G HA2 0.475 4.434 3.960 -0.002 0.000 0.293 41 G HA3 0.475 4.434 3.960 -0.002 0.000 0.293 41 G C -1.523 173.374 174.900 -0.005 0.000 1.437 41 G CA -0.502 44.605 45.100 0.012 0.000 0.852 41 G HN -0.118 nan 8.290 nan 0.000 0.499 42 I N 1.127 121.692 120.570 -0.009 0.000 2.433 42 I HA 0.472 4.641 4.170 -0.002 0.000 0.292 42 I C -0.031 176.077 176.117 -0.015 0.000 1.001 42 I CA -0.484 60.803 61.300 -0.022 0.000 1.119 42 I CB 1.567 39.539 38.000 -0.047 0.000 1.289 42 I HN 0.312 nan 8.210 nan 0.000 0.438 43 T N 6.038 120.578 114.554 -0.024 0.000 2.823 43 T HA 0.674 5.023 4.350 -0.002 0.000 0.279 43 T C -0.248 174.429 174.700 -0.037 0.000 0.998 43 T CA -0.528 61.555 62.100 -0.029 0.000 0.994 43 T CB 1.959 70.802 68.868 -0.042 0.000 0.960 43 T HN 0.447 nan 8.240 nan 0.000 0.448 44 V N 0.935 120.834 119.914 -0.026 0.000 2.760 44 V HA 0.545 4.664 4.120 -0.002 0.000 0.309 44 V C -0.914 175.206 176.094 0.043 0.000 1.077 44 V CA -1.041 61.251 62.300 -0.014 0.000 0.910 44 V CB 1.767 33.586 31.823 -0.006 0.000 1.008 44 V HN 1.052 nan 8.190 nan 0.000 0.424 45 H N 4.701 123.735 119.070 -0.059 0.000 2.623 45 H HA 0.527 5.082 4.556 -0.002 0.000 0.299 45 H C -0.817 174.540 175.328 0.048 0.000 1.052 45 H CA -0.934 55.102 56.048 -0.021 0.000 1.231 45 H CB 1.513 31.255 29.762 -0.032 0.000 1.389 45 H HN 0.832 nan 8.280 nan 0.000 0.469 46 L N 7.247 128.642 121.223 0.287 0.000 2.363 46 L HA 0.231 4.570 4.340 -0.002 0.000 0.286 46 L C 0.035 176.981 176.870 0.126 0.000 1.106 46 L CA -0.127 54.799 54.840 0.143 0.000 0.859 46 L CB -0.228 41.881 42.059 0.084 0.000 1.223 46 L HN 0.731 nan 8.230 nan 0.000 0.446 47 R N 2.554 123.000 120.500 -0.091 0.000 2.560 47 R HA 0.033 4.372 4.340 -0.002 0.000 0.270 47 R C 1.005 177.241 176.300 -0.107 0.000 1.074 47 R CA -0.422 55.550 56.100 -0.214 0.000 1.140 47 R CB 1.035 31.060 30.300 -0.458 0.000 1.073 47 R HN 0.590 nan 8.270 nan 0.000 0.527 48 E N 1.423 121.578 120.200 -0.076 0.000 2.070 48 E HA -0.249 4.100 4.350 -0.002 0.000 0.197 48 E C 0.441 176.999 176.600 -0.070 0.000 1.004 48 E CA 2.090 58.460 56.400 -0.050 0.000 0.805 48 E CB 0.084 29.762 29.700 -0.036 0.000 0.744 48 E HN 0.655 nan 8.360 nan 0.000 0.451 49 D N -0.565 119.771 120.400 -0.106 0.000 2.319 49 D HA -0.051 4.588 4.640 -0.002 0.000 0.230 49 D C -0.057 176.167 176.300 -0.126 0.000 1.094 49 D CA -0.116 53.821 54.000 -0.105 0.000 0.856 49 D CB 0.022 40.757 40.800 -0.107 0.000 0.915 49 D HN 0.002 nan 8.370 nan 0.000 0.517 50 R N 0.293 120.709 120.500 -0.141 0.000 3.484 50 R HA -0.272 4.067 4.340 -0.002 0.000 0.260 50 R C 1.306 177.502 176.300 -0.173 0.000 1.053 50 R CA 0.796 56.817 56.100 -0.132 0.000 0.703 50 R CB -2.602 27.655 30.300 -0.070 0.000 1.089 50 R HN 0.533 nan 8.270 nan 0.000 0.459 51 R N 0.705 121.027 120.500 -0.296 0.000 2.113 51 R HA -0.252 4.087 4.340 -0.002 0.000 0.244 51 R C 1.517 177.671 176.300 -0.244 0.000 1.142 51 R CA 2.622 58.533 56.100 -0.316 0.000 0.953 51 R CB 0.021 30.035 30.300 -0.478 0.000 0.860 51 R HN 0.720 nan 8.270 nan 0.000 0.438 52 H N -1.904 117.108 119.070 -0.097 0.000 2.258 52 H HA 0.320 4.876 4.556 -0.001 0.000 0.185 52 H C 0.446 175.729 175.328 -0.076 0.000 0.986 52 H CA -0.626 55.369 56.048 -0.087 0.000 1.166 52 H CB -0.275 29.412 29.762 -0.125 0.000 1.161 52 H HN -0.097 nan 8.280 nan 0.000 0.420 53 I N 3.780 124.573 120.570 0.372 0.000 2.692 53 I HA 0.185 4.354 4.170 -0.002 0.000 0.284 53 I C 0.756 176.909 176.117 0.060 0.000 1.159 53 I CA 0.466 61.852 61.300 0.142 0.000 1.423 53 I CB 0.651 38.724 38.000 0.122 0.000 1.380 53 I HN 0.714 nan 8.210 nan 0.000 0.580 54 T N 0.907 115.479 114.554 0.029 0.000 2.940 54 T HA 0.350 4.699 4.350 -0.002 0.000 0.288 54 T C 0.731 175.436 174.700 0.009 0.000 1.045 54 T CA -0.755 61.350 62.100 0.009 0.000 1.018 54 T CB 1.907 70.777 68.868 0.002 0.000 1.151 54 T HN 0.450 nan 8.240 nan 0.000 0.529 55 D N 0.024 120.426 120.400 0.003 0.000 2.149 55 D HA -0.129 4.510 4.640 -0.002 0.000 0.198 55 D C 2.082 178.385 176.300 0.005 0.000 0.990 55 D CA 0.837 54.839 54.000 0.004 0.000 0.839 55 D CB -0.167 40.633 40.800 0.000 0.000 0.948 55 D HN 0.476 nan 8.370 nan 0.000 0.460 56 R N 1.367 121.870 120.500 0.005 0.000 2.083 56 R HA -0.159 4.180 4.340 -0.002 0.000 0.237 56 R C 1.244 177.550 176.300 0.010 0.000 1.137 56 R CA 1.521 57.625 56.100 0.007 0.000 0.951 56 R CB -0.528 29.777 30.300 0.007 0.000 0.851 56 R HN 0.106 nan 8.270 nan 0.000 0.434 57 D N 0.123 120.529 120.400 0.010 0.000 2.092 57 D HA -0.125 4.514 4.640 -0.002 0.000 0.193 57 D C 2.064 178.367 176.300 0.004 0.000 0.994 57 D CA 1.528 55.534 54.000 0.010 0.000 0.828 57 D CB -0.313 40.494 40.800 0.011 0.000 0.963 57 D HN 0.096 nan 8.370 nan 0.000 0.450 58 V N 0.992 120.909 119.914 0.005 0.000 2.392 58 V HA -0.233 3.886 4.120 -0.002 0.000 0.249 58 V C 2.547 178.640 176.094 -0.001 0.000 1.059 58 V CA 1.737 64.038 62.300 0.001 0.000 1.051 58 V CB -0.489 31.338 31.823 0.007 0.000 0.658 58 V HN 0.147 nan 8.190 nan 0.000 0.455 59 R N -0.014 120.487 120.500 0.002 0.000 2.092 59 R HA -0.085 4.254 4.340 -0.002 0.000 0.231 59 R C 2.172 178.474 176.300 0.003 0.000 1.119 59 R CA 1.692 57.793 56.100 0.002 0.000 0.970 59 R CB -0.198 30.105 30.300 0.005 0.000 0.864 59 R HN 0.486 nan 8.270 nan 0.000 0.440 60 I N 0.336 120.910 120.570 0.006 0.000 2.400 60 I HA -0.182 3.987 4.170 -0.002 0.000 0.248 60 I C 1.754 177.869 176.117 -0.005 0.000 1.109 60 I CA 0.267 61.574 61.300 0.011 0.000 1.425 60 I CB -0.122 37.893 38.000 0.025 0.000 1.094 60 I HN 0.139 nan 8.210 nan 0.000 0.425 61 L N 0.780 121.992 121.223 -0.018 0.000 2.013 61 L HA -0.226 4.113 4.340 -0.002 0.000 0.212 61 L C 2.586 179.422 176.870 -0.058 0.000 1.073 61 L CA 1.726 56.534 54.840 -0.052 0.000 0.753 61 L CB -1.008 41.023 42.059 -0.046 0.000 0.890 61 L HN 0.142 nan 8.230 nan 0.000 0.432 62 R N -0.371 120.109 120.500 -0.033 0.000 2.170 62 R HA -0.186 4.154 4.340 -0.002 0.000 0.242 62 R C 2.129 178.411 176.300 -0.029 0.000 1.145 62 R CA 1.546 57.630 56.100 -0.028 0.000 0.984 62 R CB -0.194 30.097 30.300 -0.014 0.000 0.869 62 R HN 0.535 nan 8.270 nan 0.000 0.455 63 Q N -2.058 117.730 119.800 -0.021 0.000 2.396 63 Q HA 0.044 4.383 4.340 -0.002 0.000 0.209 63 Q C 1.342 177.336 176.000 -0.010 0.000 0.906 63 Q CA 1.317 57.116 55.803 -0.008 0.000 0.927 63 Q CB 0.814 29.558 28.738 0.010 0.000 1.069 63 Q HN 0.541 nan 8.270 nan 0.000 0.523 64 T N -2.395 112.131 114.554 -0.048 0.000 3.034 64 T HA 0.214 4.563 4.350 -0.002 0.000 0.248 64 T C 0.794 175.312 174.700 -0.303 0.000 1.040 64 T CA -0.339 61.703 62.100 -0.096 0.000 1.107 64 T CB -0.041 68.787 68.868 -0.067 0.000 0.932 64 T HN -0.012 nan 8.240 nan 0.000 0.474 65 L N 2.682 123.744 121.223 -0.268 0.000 2.578 65 L HA 0.088 4.427 4.340 -0.002 0.000 0.279 65 L C 1.438 178.191 176.870 -0.195 0.000 1.227 65 L CA 0.336 55.008 54.840 -0.280 0.000 0.900 65 L CB 0.425 42.385 42.059 -0.165 0.000 1.144 65 L HN 0.275 nan 8.230 nan 0.000 0.496 66 D N -0.098 120.186 120.400 -0.194 0.000 2.327 66 D HA -0.081 4.558 4.640 -0.002 0.000 0.205 66 D C 1.475 177.732 176.300 -0.070 0.000 0.989 66 D CA 1.062 55.011 54.000 -0.085 0.000 0.873 66 D CB 0.504 41.288 40.800 -0.028 0.000 0.955 66 D HN 0.741 nan 8.370 nan 0.000 0.515 67 T N -2.196 112.307 114.554 -0.086 0.000 3.412 67 T HA 0.274 4.624 4.350 -0.002 0.000 0.193 67 T C 0.587 175.228 174.700 -0.098 0.000 0.810 67 T CA -0.403 61.651 62.100 -0.076 0.000 1.910 67 T CB 0.108 68.944 68.868 -0.053 0.000 1.974 67 T HN 0.186 nan 8.240 nan 0.000 0.443 68 R N -0.211 120.244 120.500 -0.074 0.000 2.664 68 R HA 0.598 4.937 4.340 -0.002 0.000 0.266 68 R C -1.348 174.959 176.300 0.013 0.000 1.046 68 R CA -0.960 55.104 56.100 -0.061 0.000 0.885 68 R CB 1.472 31.693 30.300 -0.131 0.000 1.254 68 R HN 0.541 nan 8.270 nan 0.000 0.465 69 M N 2.368 121.990 119.600 0.037 0.000 2.264 69 M HA 0.342 4.822 4.480 -0.002 0.000 0.352 69 M C -1.099 175.271 176.300 0.117 0.000 1.173 69 M CA -0.467 54.861 55.300 0.046 0.000 1.075 69 M CB 1.406 34.016 32.600 0.016 0.000 1.621 69 M HN 0.745 nan 8.290 nan 0.000 0.457 70 N N 5.593 124.347 118.700 0.090 0.000 2.626 70 N HA 0.291 5.030 4.740 -0.002 0.000 0.242 70 N C -1.917 173.609 175.510 0.027 0.000 1.005 70 N CA -0.411 52.700 53.050 0.103 0.000 0.905 70 N CB 0.868 39.377 38.487 0.037 0.000 1.128 70 N HN 0.844 nan 8.380 nan 0.000 0.512 71 L N 2.414 123.653 121.223 0.027 0.000 2.315 71 L HA 0.340 4.679 4.340 -0.002 0.000 0.283 71 L C -0.073 176.768 176.870 -0.049 0.000 1.089 71 L CA -0.201 54.636 54.840 -0.004 0.000 0.833 71 L CB 0.412 42.474 42.059 0.004 0.000 1.170 71 L HN 0.542 nan 8.230 nan 0.000 0.442 72 E N 6.459 126.602 120.200 -0.095 0.000 2.216 72 E HA 0.565 4.914 4.350 -0.002 0.000 0.279 72 E C -0.540 175.898 176.600 -0.270 0.000 0.997 72 E CA -0.332 55.919 56.400 -0.248 0.000 0.817 72 E CB 1.667 31.132 29.700 -0.390 0.000 1.096 72 E HN 0.582 nan 8.360 nan 0.000 0.393 73 M N -0.205 119.221 119.600 -0.290 0.000 2.790 73 M HA 0.632 5.111 4.480 -0.002 0.000 0.272 73 M C -1.576 174.665 176.300 -0.099 0.000 1.168 73 M CA -1.039 54.182 55.300 -0.130 0.000 0.829 73 M CB 1.170 33.755 32.600 -0.024 0.000 1.675 73 M HN 0.388 nan 8.290 nan 0.000 0.505 74 A N 0.965 123.782 122.820 -0.005 0.000 2.287 74 A HA 0.672 4.991 4.320 -0.002 0.000 0.273 74 A C -0.107 177.476 177.584 -0.002 0.000 1.091 74 A CA -0.694 51.344 52.037 0.002 0.000 0.817 74 A CB 0.549 19.567 19.000 0.031 0.000 1.069 74 A HN 0.813 nan 8.150 nan 0.000 0.492 75 V N 2.259 122.174 119.914 0.002 0.000 2.267 75 V HA 0.420 4.539 4.120 -0.002 0.000 0.254 75 V C 0.531 176.628 176.094 0.005 0.000 1.144 75 V CA 0.396 62.698 62.300 0.003 0.000 0.992 75 V CB -0.824 31.003 31.823 0.006 0.000 1.199 75 V HN 1.049 nan 8.190 nan 0.000 0.493 76 T N -0.782 113.775 114.554 0.005 0.000 2.883 76 T HA 0.486 4.835 4.350 -0.002 0.000 0.296 76 T C 0.649 175.351 174.700 0.002 0.000 1.117 76 T CA -0.503 61.599 62.100 0.004 0.000 1.006 76 T CB 2.430 71.301 68.868 0.005 0.000 1.191 76 T HN 0.255 nan 8.240 nan 0.000 0.508 77 E N 0.718 120.919 120.200 0.002 0.000 2.085 77 E HA -0.186 4.163 4.350 -0.002 0.000 0.194 77 E C 1.775 178.375 176.600 0.000 0.000 0.994 77 E CA 2.091 58.491 56.400 0.000 0.000 0.801 77 E CB -0.281 29.419 29.700 -0.000 0.000 0.743 77 E HN 0.819 nan 8.360 nan 0.000 0.453 78 E N -0.839 119.362 120.200 0.000 0.000 2.038 78 E HA -0.226 4.123 4.350 -0.002 0.000 0.195 78 E C 1.862 178.463 176.600 0.002 0.000 1.000 78 E CA 1.744 58.144 56.400 0.000 0.000 0.803 78 E CB -0.076 29.624 29.700 -0.000 0.000 0.750 78 E HN 0.264 nan 8.360 nan 0.000 0.448 79 M N 0.308 119.910 119.600 0.004 0.000 2.132 79 M HA -0.096 4.383 4.480 -0.002 0.000 0.263 79 M C 2.496 178.796 176.300 0.001 0.000 1.065 79 M CA 1.036 56.339 55.300 0.005 0.000 1.122 79 M CB -0.896 31.710 32.600 0.009 0.000 1.365 79 M HN 0.217 nan 8.290 nan 0.000 0.411 80 L N -0.136 121.087 121.223 -0.001 0.000 2.046 80 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 80 L C 2.743 179.611 176.870 -0.004 0.000 1.077 80 L CA 1.221 56.059 54.840 -0.003 0.000 0.747 80 L CB -0.865 41.192 42.059 -0.002 0.000 0.896 80 L HN 0.269 nan 8.230 nan 0.000 0.432 81 A N 0.259 123.077 122.820 -0.003 0.000 1.877 81 A HA -0.186 4.133 4.320 -0.002 0.000 0.216 81 A C 2.202 179.784 177.584 -0.003 0.000 1.186 81 A CA 1.530 53.565 52.037 -0.003 0.000 0.620 81 A CB -0.639 18.359 19.000 -0.003 0.000 0.822 81 A HN 0.348 nan 8.150 nan 0.000 0.443 82 I N -0.328 120.240 120.570 -0.002 0.000 2.179 82 I HA -0.289 3.880 4.170 -0.002 0.000 0.242 82 I C 3.020 179.135 176.117 -0.003 0.000 1.088 82 I CA 1.055 62.355 61.300 -0.001 0.000 1.357 82 I CB -0.450 37.551 38.000 0.002 0.000 1.051 82 I HN 0.378 nan 8.210 nan 0.000 0.409 83 A N 0.605 123.422 122.820 -0.004 0.000 1.865 83 A HA -0.184 4.135 4.320 -0.002 0.000 0.217 83 A C 2.444 180.021 177.584 -0.011 0.000 1.191 83 A CA 1.984 54.017 52.037 -0.007 0.000 0.623 83 A CB -1.119 17.876 19.000 -0.008 0.000 0.826 83 A HN 0.231 nan 8.150 nan 0.000 0.444 84 V N 0.125 120.033 119.914 -0.011 0.000 2.324 84 V HA -0.305 3.814 4.120 -0.002 0.000 0.250 84 V C 2.585 178.671 176.094 -0.013 0.000 1.060 84 V CA 2.538 64.830 62.300 -0.013 0.000 1.042 84 V CB -0.683 31.134 31.823 -0.011 0.000 0.650 84 V HN 0.815 nan 8.190 nan 0.000 0.450 85 E N -0.561 119.633 120.200 -0.009 0.000 2.107 85 E HA -0.174 4.175 4.350 -0.002 0.000 0.191 85 E C 2.174 178.769 176.600 -0.008 0.000 0.982 85 E CA 1.464 57.859 56.400 -0.008 0.000 0.809 85 E CB -0.054 29.642 29.700 -0.005 0.000 0.756 85 E HN 0.551 nan 8.360 nan 0.000 0.459 86 T N 0.313 114.862 114.554 -0.008 0.000 2.951 86 T HA -0.061 4.288 4.350 -0.002 0.000 0.268 86 T C 0.405 175.099 174.700 -0.011 0.000 1.073 86 T CA 0.883 62.979 62.100 -0.007 0.000 1.134 86 T CB -0.054 68.811 68.868 -0.004 0.000 0.884 86 T HN 0.112 nan 8.240 nan 0.000 0.479 87 K N 0.860 121.250 120.400 -0.016 0.000 3.077 87 K HA -0.111 4.208 4.320 -0.002 0.000 0.264 87 K C -2.583 174.002 176.600 -0.025 0.000 1.008 87 K CA 0.236 56.509 56.287 -0.025 0.000 0.740 87 K CB -1.099 31.388 32.500 -0.022 0.000 1.273 87 K HN 0.375 nan 8.250 nan 0.000 0.477 88 P HA -0.035 nan 4.420 nan 0.000 0.272 88 P C 0.506 177.786 177.300 -0.034 0.000 1.230 88 P CA 0.013 63.110 63.100 -0.005 0.000 0.788 88 P CB 0.846 32.552 31.700 0.010 0.000 0.949 89 H N 1.000 119.988 119.070 -0.137 0.000 2.353 89 H HA 0.083 4.639 4.556 -0.000 0.000 0.300 89 H C -0.011 175.024 175.328 -0.488 0.000 1.090 89 H CA 1.522 57.378 56.048 -0.319 0.000 1.327 89 H CB -0.173 29.374 29.762 -0.358 0.000 1.383 89 H HN 0.301 nan 8.280 nan 0.000 0.508 90 F N -1.344 118.578 119.950 -0.046 0.000 2.577 90 F HA 0.412 4.938 4.527 -0.002 0.000 0.318 90 F C -0.758 174.979 175.800 -0.106 0.000 1.065 90 F CA -1.024 56.891 58.000 -0.141 0.000 0.929 90 F CB 1.765 40.676 39.000 -0.148 0.000 1.237 90 F HN -0.052 nan 8.300 nan 0.000 0.468 91 C N 2.613 121.980 119.300 0.112 0.000 2.535 91 C HA 0.688 5.147 4.460 -0.002 0.000 0.319 91 C C -0.963 174.031 174.990 0.006 0.000 1.171 91 C CA -0.922 58.114 59.018 0.030 0.000 1.394 91 C CB 0.229 27.972 27.740 0.006 0.000 1.990 91 C HN 0.945 nan 8.230 nan 0.000 0.466 92 C N 7.831 127.109 119.300 -0.037 0.000 2.301 92 C HA 0.624 5.084 4.460 -0.002 0.000 0.323 92 C C -0.411 174.537 174.990 -0.069 0.000 1.265 92 C CA -0.618 58.371 59.018 -0.049 0.000 1.503 92 C CB -0.657 27.031 27.740 -0.086 0.000 2.195 92 C HN 0.865 nan 8.230 nan 0.000 0.477 93 L N 7.779 128.993 121.223 -0.016 0.000 2.278 93 L HA 0.559 4.898 4.340 -0.002 0.000 0.287 93 L C 0.369 177.243 176.870 0.006 0.000 1.072 93 L CA -0.154 54.675 54.840 -0.018 0.000 0.819 93 L CB 0.605 42.670 42.059 0.011 0.000 1.176 93 L HN 0.636 nan 8.230 nan 0.000 0.435 94 V N 2.079 121.950 119.914 -0.071 0.000 3.019 94 V HA 0.751 4.870 4.120 -0.002 0.000 0.317 94 V C -2.564 173.521 176.094 -0.015 0.000 1.094 94 V CA -2.235 60.032 62.300 -0.055 0.000 1.000 94 V CB 1.875 33.511 31.823 -0.312 0.000 1.060 94 V HN 0.507 nan 8.190 nan 0.000 0.443 95 P HA 0.503 nan 4.420 nan 0.000 0.288 95 P C -1.184 176.132 177.300 0.026 0.000 1.267 95 P CA -0.075 63.046 63.100 0.034 0.000 0.815 95 P CB 1.731 33.463 31.700 0.055 0.000 0.989 96 E N 1.549 121.768 120.200 0.033 0.000 2.321 96 E HA 0.328 4.677 4.350 -0.002 0.000 0.278 96 E C -1.469 175.146 176.600 0.025 0.000 0.902 96 E CA -0.847 55.578 56.400 0.042 0.000 0.758 96 E CB 2.075 31.825 29.700 0.082 0.000 1.213 96 E HN 0.296 nan 8.360 nan 0.000 0.426 97 K N 4.046 124.456 120.400 0.016 0.000 2.207 97 K HA 0.325 4.644 4.320 -0.002 0.000 0.255 97 K C 0.821 177.415 176.600 -0.010 0.000 0.941 97 K CA -0.568 55.723 56.287 0.006 0.000 0.825 97 K CB 1.410 33.916 32.500 0.010 0.000 1.119 97 K HN 0.645 nan 8.250 nan 0.000 0.430 98 R N 2.248 122.739 120.500 -0.015 0.000 2.117 98 R HA -0.168 4.171 4.340 -0.002 0.000 0.243 98 R C 0.514 176.790 176.300 -0.041 0.000 1.143 98 R CA 1.978 58.059 56.100 -0.032 0.000 0.968 98 R CB 0.161 30.445 30.300 -0.027 0.000 0.863 98 R HN 0.681 nan 8.270 nan 0.000 0.444 99 Q N 0.595 120.380 119.800 -0.026 0.000 2.182 99 Q HA 0.063 4.402 4.340 -0.002 0.000 0.270 99 Q C -0.912 175.079 176.000 -0.015 0.000 0.861 99 Q CA -0.271 55.516 55.803 -0.026 0.000 1.098 99 Q CB 1.135 29.862 28.738 -0.019 0.000 1.188 99 Q HN 0.436 nan 8.270 nan 0.000 0.464 100 E N -0.842 119.351 120.200 -0.012 0.000 2.374 100 E HA 0.106 4.455 4.350 -0.002 0.000 0.260 100 E C 0.604 177.207 176.600 0.006 0.000 1.101 100 E CA -0.439 55.964 56.400 0.006 0.000 0.907 100 E CB 1.301 31.012 29.700 0.017 0.000 1.014 100 E HN -0.144 nan 8.360 nan 0.000 0.427 101 V N 1.575 121.503 119.914 0.023 0.000 2.295 101 V HA -0.113 4.006 4.120 -0.002 0.000 0.246 101 V C 1.302 177.427 176.094 0.052 0.000 1.049 101 V CA 2.139 64.457 62.300 0.029 0.000 1.024 101 V CB -0.465 31.375 31.823 0.029 0.000 0.648 101 V HN 0.943 nan 8.190 nan 0.000 0.447 102 T N -2.750 111.848 114.554 0.074 0.000 2.693 102 T HA 0.243 4.592 4.350 -0.002 0.000 0.304 102 T C -0.683 174.074 174.700 0.095 0.000 1.471 102 T CA -0.265 61.897 62.100 0.104 0.000 0.993 102 T CB 1.548 70.536 68.868 0.199 0.000 1.554 102 T HN 0.179 nan 8.240 nan 0.000 0.496 103 T N 2.636 117.209 114.554 0.032 0.000 2.908 103 T HA 0.131 4.480 4.350 -0.002 0.000 0.301 103 T C 1.137 175.924 174.700 0.145 0.000 1.019 103 T CA 0.359 62.448 62.100 -0.018 0.000 1.152 103 T CB 0.614 69.296 68.868 -0.309 0.000 0.966 103 T HN 0.573 nan 8.240 nan 0.000 0.540 104 E N 1.582 121.843 120.200 0.103 0.000 2.045 104 E HA 0.227 4.576 4.350 -0.002 0.000 0.190 104 E C 1.363 178.018 176.600 0.092 0.000 0.968 104 E CA 0.311 56.791 56.400 0.133 0.000 0.813 104 E CB 0.203 29.958 29.700 0.092 0.000 0.780 104 E HN 0.766 nan 8.360 nan 0.000 0.455 105 G N -0.360 108.449 108.800 0.015 0.000 3.058 105 G HA2 0.523 4.482 3.960 -0.002 0.000 0.282 105 G HA3 0.523 4.482 3.960 -0.002 0.000 0.282 105 G C -0.523 174.350 174.900 -0.045 0.000 1.248 105 G CA -0.310 44.749 45.100 -0.068 0.000 0.822 105 G HN 0.253 nan 8.290 nan 0.000 0.579 106 G N -1.127 107.638 108.800 -0.058 0.000 2.562 106 G HA2 0.493 4.452 3.960 -0.002 0.000 0.275 106 G HA3 0.493 4.452 3.960 -0.002 0.000 0.275 106 G C -0.169 174.751 174.900 0.034 0.000 1.196 106 G CA -0.636 44.412 45.100 -0.086 0.000 0.908 106 G HN 0.505 nan 8.290 nan 0.000 0.524 107 L N 0.254 121.511 121.223 0.056 0.000 2.439 107 L HA 0.115 4.454 4.340 -0.002 0.000 0.269 107 L C -0.003 176.883 176.870 0.028 0.000 1.179 107 L CA -0.465 54.410 54.840 0.058 0.000 0.828 107 L CB 1.118 43.217 42.059 0.065 0.000 1.106 107 L HN 0.459 nan 8.230 nan 0.000 0.467 108 D N 2.840 123.256 120.400 0.027 0.000 2.453 108 D HA 0.122 4.761 4.640 -0.002 0.000 0.223 108 D C 0.585 176.897 176.300 0.019 0.000 1.183 108 D CA -0.217 53.795 54.000 0.021 0.000 0.933 108 D CB 1.087 41.899 40.800 0.021 0.000 1.038 108 D HN 0.207 nan 8.370 nan 0.000 0.513 109 V N 3.806 123.730 119.914 0.017 0.000 2.426 109 V HA -0.029 4.090 4.120 -0.002 0.000 0.242 109 V C 2.508 178.611 176.094 0.016 0.000 1.036 109 V CA 1.314 63.624 62.300 0.017 0.000 1.044 109 V CB -0.709 31.123 31.823 0.015 0.000 0.688 109 V HN 0.601 nan 8.190 nan 0.000 0.462 110 A N 0.891 123.721 122.820 0.017 0.000 1.948 110 A HA -0.141 4.178 4.320 -0.002 0.000 0.220 110 A C 2.122 179.715 177.584 0.015 0.000 1.177 110 A CA 2.087 54.134 52.037 0.018 0.000 0.636 110 A CB -1.001 18.011 19.000 0.020 0.000 0.815 110 A HN 0.590 nan 8.150 nan 0.000 0.449 111 G N -1.989 106.820 108.800 0.014 0.000 3.233 111 G HA2 0.344 4.304 3.960 -0.002 0.000 0.227 111 G HA3 0.344 4.304 3.960 -0.002 0.000 0.227 111 G C 0.576 175.483 174.900 0.012 0.000 1.175 111 G CA 0.201 45.309 45.100 0.013 0.000 0.781 111 G HN 0.568 nan 8.290 nan 0.000 0.542 112 Q N -0.597 119.210 119.800 0.012 0.000 2.147 112 Q HA 0.193 4.532 4.340 -0.002 0.000 0.287 112 Q C 1.369 177.376 176.000 0.010 0.000 0.863 112 Q CA -0.419 55.391 55.803 0.011 0.000 1.073 112 Q CB 0.582 29.328 28.738 0.013 0.000 1.298 112 Q HN 0.278 nan 8.270 nan 0.000 0.411 113 R N 0.767 121.273 120.500 0.010 0.000 2.113 113 R HA -0.206 4.133 4.340 -0.002 0.000 0.244 113 R C 1.183 177.487 176.300 0.007 0.000 1.142 113 R CA 2.088 58.194 56.100 0.009 0.000 0.953 113 R CB -0.050 30.255 30.300 0.008 0.000 0.860 113 R HN 0.309 nan 8.270 nan 0.000 0.438 114 D N 0.200 120.604 120.400 0.006 0.000 2.117 114 D HA -0.171 4.468 4.640 -0.002 0.000 0.197 114 D C 1.731 178.035 176.300 0.005 0.000 0.987 114 D CA 1.007 55.011 54.000 0.005 0.000 0.829 114 D CB -0.180 40.623 40.800 0.004 0.000 0.961 114 D HN 0.231 nan 8.370 nan 0.000 0.460 115 K N 0.249 120.653 120.400 0.006 0.000 2.009 115 K HA -0.157 4.162 4.320 -0.002 0.000 0.210 115 K C 2.028 178.633 176.600 0.007 0.000 1.049 115 K CA 1.162 57.453 56.287 0.007 0.000 0.929 115 K CB 0.029 32.534 32.500 0.008 0.000 0.714 115 K HN -0.035 nan 8.250 nan 0.000 0.440 116 M N 0.496 120.102 119.600 0.009 0.000 2.175 116 M HA -0.103 4.376 4.480 -0.002 0.000 0.264 116 M C 2.223 178.528 176.300 0.009 0.000 1.063 116 M CA 1.391 56.697 55.300 0.011 0.000 1.119 116 M CB -1.121 31.487 32.600 0.013 0.000 1.377 116 M HN 0.220 nan 8.290 nan 0.000 0.415 117 R N 0.596 121.100 120.500 0.007 0.000 2.091 117 R HA -0.176 4.163 4.340 -0.002 0.000 0.238 117 R C 1.452 177.754 176.300 0.003 0.000 1.136 117 R CA 1.752 57.854 56.100 0.005 0.000 0.959 117 R CB -0.031 30.270 30.300 0.003 0.000 0.856 117 R HN 0.322 nan 8.270 nan 0.000 0.437 118 D N -0.235 120.167 120.400 0.003 0.000 2.234 118 D HA -0.037 4.602 4.640 -0.002 0.000 0.205 118 D C 1.638 177.939 176.300 0.002 0.000 0.962 118 D CA 1.117 55.117 54.000 0.002 0.000 0.855 118 D CB -0.003 40.798 40.800 0.001 0.000 0.951 118 D HN 0.372 nan 8.370 nan 0.000 0.500 119 A N 0.608 123.430 122.820 0.003 0.000 1.855 119 A HA -0.160 4.159 4.320 -0.002 0.000 0.215 119 A C 2.525 180.111 177.584 0.004 0.000 1.191 119 A CA 1.136 53.175 52.037 0.003 0.000 0.613 119 A CB -0.945 18.058 19.000 0.006 0.000 0.829 119 A HN 0.319 nan 8.150 nan 0.000 0.442 120 C N -0.487 118.817 119.300 0.007 0.000 2.413 120 C HA -0.072 4.387 4.460 -0.002 0.000 0.276 120 C C 2.737 177.729 174.990 0.004 0.000 1.248 120 C CA 1.287 60.310 59.018 0.010 0.000 1.742 120 C CB -0.810 26.938 27.740 0.014 0.000 2.017 120 C HN 0.571 nan 8.230 nan 0.000 0.481 121 K N 1.223 121.624 120.400 0.001 0.000 2.026 121 K HA -0.145 4.174 4.320 -0.002 0.000 0.208 121 K C 2.302 178.899 176.600 -0.006 0.000 1.048 121 K CA 1.430 57.715 56.287 -0.003 0.000 0.929 121 K CB -0.516 31.983 32.500 -0.002 0.000 0.713 121 K HN 0.519 nan 8.250 nan 0.000 0.439 122 R N 0.498 120.996 120.500 -0.005 0.000 2.073 122 R HA -0.081 4.258 4.340 -0.002 0.000 0.234 122 R C 2.517 178.810 176.300 -0.011 0.000 1.134 122 R CA 1.381 57.477 56.100 -0.007 0.000 0.952 122 R CB -0.325 29.972 30.300 -0.005 0.000 0.850 122 R HN 0.142 nan 8.270 nan 0.000 0.433 123 L N 0.265 121.482 121.223 -0.010 0.000 2.141 123 L HA -0.082 4.257 4.340 -0.002 0.000 0.209 123 L C 2.667 179.522 176.870 -0.024 0.000 1.094 123 L CA 1.158 55.988 54.840 -0.016 0.000 0.763 123 L CB -0.401 41.651 42.059 -0.012 0.000 0.908 123 L HN 0.362 nan 8.230 nan 0.000 0.437 124 A N -0.586 122.223 122.820 -0.019 0.000 1.968 124 A HA -0.184 4.135 4.320 -0.002 0.000 0.217 124 A C 1.895 179.463 177.584 -0.027 0.000 1.169 124 A CA 1.498 53.520 52.037 -0.024 0.000 0.638 124 A CB -0.356 18.636 19.000 -0.013 0.000 0.812 124 A HN 0.301 nan 8.150 nan 0.000 0.446 125 D N 0.226 120.614 120.400 -0.020 0.000 2.218 125 D HA -0.031 4.608 4.640 -0.002 0.000 0.204 125 D C 1.849 178.136 176.300 -0.023 0.000 0.976 125 D CA 1.336 55.325 54.000 -0.019 0.000 0.853 125 D CB -0.180 40.612 40.800 -0.014 0.000 0.939 125 D HN 0.435 nan 8.370 nan 0.000 0.481 126 A N -0.392 122.413 122.820 -0.026 0.000 2.238 126 A HA 0.399 4.718 4.320 -0.002 0.000 0.208 126 A C 1.685 179.243 177.584 -0.043 0.000 1.177 126 A CA 0.949 52.968 52.037 -0.030 0.000 0.804 126 A CB -0.182 18.802 19.000 -0.027 0.000 0.823 126 A HN 0.221 nan 8.150 nan 0.000 0.482 127 G N -0.765 108.004 108.800 -0.051 0.000 2.143 127 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.248 127 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.248 127 G C 0.035 174.862 174.900 -0.121 0.000 0.991 127 G CA 0.341 45.396 45.100 -0.075 0.000 0.689 127 G HN 0.487 nan 8.290 nan 0.000 0.522 128 I N 0.426 120.931 120.570 -0.108 0.000 2.385 128 I HA 0.288 4.457 4.170 -0.002 0.000 0.294 128 I C 0.731 176.761 176.117 -0.144 0.000 0.988 128 I CA -0.525 60.688 61.300 -0.146 0.000 1.265 128 I CB 1.384 39.335 38.000 -0.082 0.000 1.388 128 I HN 0.065 nan 8.210 nan 0.000 0.480 129 Q N 4.652 124.308 119.800 -0.240 0.000 2.314 129 Q HA 0.351 4.690 4.340 -0.002 0.000 0.257 129 Q C -0.876 175.155 176.000 0.052 0.000 0.975 129 Q CA -0.476 55.264 55.803 -0.105 0.000 0.933 129 Q CB 1.782 30.378 28.738 -0.237 0.000 1.195 129 Q HN 0.435 nan 8.270 nan 0.000 0.426 130 V N 2.197 122.163 119.914 0.086 0.000 2.607 130 V HA 0.309 4.428 4.120 -0.002 0.000 0.289 130 V C 0.025 176.202 176.094 0.139 0.000 1.053 130 V CA -0.221 62.132 62.300 0.088 0.000 0.996 130 V CB 1.649 33.508 31.823 0.059 0.000 0.995 130 V HN 0.683 nan 8.190 nan 0.000 0.476 131 S N 5.154 120.904 115.700 0.083 0.000 2.594 131 S HA 0.681 5.150 4.470 -0.002 0.000 0.296 131 S C -1.037 173.615 174.600 0.087 0.000 1.124 131 S CA -0.687 57.577 58.200 0.107 0.000 1.011 131 S CB 0.774 63.971 63.200 -0.004 0.000 1.016 131 S HN 0.551 nan 8.310 nan 0.000 0.485 132 L N 4.982 126.264 121.223 0.099 0.000 2.272 132 L HA 0.520 4.859 4.340 -0.002 0.000 0.289 132 L C -0.373 176.565 176.870 0.114 0.000 1.032 132 L CA -0.752 54.141 54.840 0.088 0.000 0.810 132 L CB 0.942 43.034 42.059 0.055 0.000 1.205 132 L HN 0.687 nan 8.230 nan 0.000 0.422 133 F N 6.340 126.280 119.950 -0.016 0.000 2.471 133 F HA 0.504 5.030 4.527 -0.001 0.000 0.365 133 F C 0.188 175.988 175.800 -0.001 0.000 1.095 133 F CA -0.375 57.616 58.000 -0.014 0.000 1.174 133 F CB 0.315 39.280 39.000 -0.059 0.000 1.105 133 F HN 0.338 nan 8.300 nan 0.000 0.535 134 I N 1.838 122.128 120.570 -0.467 0.000 3.279 134 I HA 0.519 4.688 4.170 -0.002 0.000 0.315 134 I C -1.137 174.780 176.117 -0.334 0.000 1.187 134 I CA -1.266 59.845 61.300 -0.315 0.000 0.953 134 I CB 1.835 39.766 38.000 -0.115 0.000 1.279 134 I HN 0.230 nan 8.210 nan 0.000 0.465 135 D N 1.751 122.063 120.400 -0.148 0.000 2.344 135 D HA 0.307 4.946 4.640 -0.002 0.000 0.244 135 D C 0.105 176.383 176.300 -0.037 0.000 1.134 135 D CA -0.142 53.828 54.000 -0.049 0.000 0.930 135 D CB 1.676 42.484 40.800 0.013 0.000 1.175 135 D HN 0.725 nan 8.370 nan 0.000 0.437 136 A N 1.564 124.375 122.820 -0.015 0.000 2.981 136 A HA 0.064 4.383 4.320 -0.002 0.000 0.280 136 A C -0.109 177.481 177.584 0.010 0.000 1.797 136 A CA 0.114 52.148 52.037 -0.005 0.000 1.456 136 A CB -0.432 18.562 19.000 -0.010 0.000 1.057 136 A HN 0.305 nan 8.150 nan 0.000 0.602 137 D N 1.397 121.810 120.400 0.020 0.000 2.542 137 D HA 0.299 4.938 4.640 -0.002 0.000 0.252 137 D C 0.667 177.005 176.300 0.064 0.000 1.222 137 D CA -0.373 53.642 54.000 0.026 0.000 0.895 137 D CB 1.155 41.965 40.800 0.016 0.000 1.207 137 D HN 0.330 nan 8.370 nan 0.000 0.558 138 E N 1.819 122.050 120.200 0.052 0.000 2.130 138 E HA -0.223 4.126 4.350 -0.002 0.000 0.196 138 E C 1.444 178.144 176.600 0.167 0.000 0.998 138 E CA 1.276 57.745 56.400 0.114 0.000 0.806 138 E CB 0.201 29.784 29.700 -0.196 0.000 0.738 138 E HN 0.668 nan 8.360 nan 0.000 0.459 139 E N 0.268 120.511 120.200 0.071 0.000 2.072 139 E HA -0.219 4.130 4.350 -0.002 0.000 0.191 139 E C 1.849 178.490 176.600 0.067 0.000 0.985 139 E CA 0.867 57.306 56.400 0.065 0.000 0.801 139 E CB 0.133 29.851 29.700 0.030 0.000 0.750 139 E HN 0.192 nan 8.360 nan 0.000 0.452 140 Q N 0.180 120.012 119.800 0.053 0.000 2.167 140 Q HA -0.091 4.248 4.340 -0.002 0.000 0.202 140 Q C 2.340 178.364 176.000 0.040 0.000 0.970 140 Q CA 0.877 56.701 55.803 0.035 0.000 0.855 140 Q CB -0.009 28.738 28.738 0.015 0.000 0.911 140 Q HN 0.482 nan 8.270 nan 0.000 0.438 141 I N 0.548 121.162 120.570 0.074 0.000 2.286 141 I HA -0.240 3.929 4.170 -0.002 0.000 0.245 141 I C 2.396 178.526 176.117 0.021 0.000 1.104 141 I CA 0.937 62.270 61.300 0.054 0.000 1.397 141 I CB -0.174 37.899 38.000 0.122 0.000 1.072 141 I HN 0.067 nan 8.210 nan 0.000 0.417 142 K N 1.691 122.155 120.400 0.105 0.000 2.057 142 K HA -0.111 4.208 4.320 -0.002 0.000 0.207 142 K C 2.067 178.678 176.600 0.020 0.000 1.049 142 K CA 1.686 58.011 56.287 0.063 0.000 0.931 142 K CB -0.345 32.255 32.500 0.166 0.000 0.714 142 K HN 0.267 nan 8.250 nan 0.000 0.440 143 A N 0.548 123.388 122.820 0.033 0.000 1.902 143 A HA -0.050 4.269 4.320 -0.002 0.000 0.217 143 A C 2.378 179.964 177.584 0.004 0.000 1.181 143 A CA 1.979 54.027 52.037 0.018 0.000 0.623 143 A CB -1.135 17.878 19.000 0.022 0.000 0.818 143 A HN 0.419 nan 8.150 nan 0.000 0.443 144 A N 0.026 122.846 122.820 0.000 0.000 1.892 144 A HA 0.051 4.370 4.320 -0.002 0.000 0.218 144 A C 2.537 180.110 177.584 -0.019 0.000 1.188 144 A CA 2.506 54.540 52.037 -0.005 0.000 0.631 144 A CB -1.149 17.846 19.000 -0.008 0.000 0.822 144 A HN 1.135 nan 8.150 nan 0.000 0.447 145 A N -0.364 122.431 122.820 -0.042 0.000 1.902 145 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 145 A C 1.924 179.485 177.584 -0.038 0.000 1.181 145 A CA 1.705 53.706 52.037 -0.060 0.000 0.623 145 A CB -0.595 18.345 19.000 -0.101 0.000 0.818 145 A HN 0.657 nan 8.150 nan 0.000 0.443 146 E N -0.194 119.991 120.200 -0.026 0.000 2.110 146 E HA -0.125 4.224 4.350 -0.002 0.000 0.193 146 E C 1.767 178.361 176.600 -0.009 0.000 0.988 146 E CA 1.466 57.857 56.400 -0.015 0.000 0.804 146 E CB -0.348 29.350 29.700 -0.005 0.000 0.745 146 E HN 0.648 nan 8.360 nan 0.000 0.458 147 V N -2.185 117.725 119.914 -0.005 0.000 3.592 147 V HA 0.263 4.382 4.120 -0.002 0.000 0.272 147 V C 1.260 177.353 176.094 -0.001 0.000 1.228 147 V CA 0.744 63.044 62.300 -0.001 0.000 1.173 147 V CB -0.606 31.219 31.823 0.005 0.000 0.873 147 V HN 0.326 nan 8.190 nan 0.000 0.476 148 G N -0.478 108.318 108.800 -0.007 0.000 2.159 148 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.256 148 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.256 148 G C 0.368 175.270 174.900 0.002 0.000 0.977 148 G CA 0.191 45.287 45.100 -0.007 0.000 0.652 148 G HN 1.727 nan 8.290 nan 0.000 0.531 149 A N 0.730 123.555 122.820 0.010 0.000 2.440 149 A HA 0.675 4.994 4.320 -0.002 0.000 0.251 149 A C 0.017 177.620 177.584 0.032 0.000 1.089 149 A CA -0.327 51.732 52.037 0.037 0.000 0.779 149 A CB 0.693 19.722 19.000 0.048 0.000 1.022 149 A HN 0.174 nan 8.150 nan 0.000 0.492 150 P HA 0.092 nan 4.420 nan 0.000 0.230 150 P C -0.258 177.004 177.300 -0.062 0.000 1.168 150 P CA 0.827 63.944 63.100 0.030 0.000 0.793 150 P CB 0.179 31.962 31.700 0.140 0.000 0.851 151 F N 0.715 120.648 119.950 -0.029 0.000 2.577 151 F HA 0.497 5.023 4.527 -0.001 0.000 0.318 151 F C 0.523 176.301 175.800 -0.038 0.000 1.065 151 F CA -1.294 56.678 58.000 -0.048 0.000 0.929 151 F CB 1.849 40.815 39.000 -0.056 0.000 1.237 151 F HN -0.281 nan 8.300 nan 0.000 0.468 152 I N -0.818 119.843 120.570 0.152 0.000 2.730 152 I HA 0.686 4.855 4.170 -0.002 0.000 0.298 152 I C -1.408 174.769 176.117 0.100 0.000 1.089 152 I CA -0.741 60.610 61.300 0.085 0.000 1.041 152 I CB 2.427 40.432 38.000 0.009 0.000 1.235 152 I HN 0.641 nan 8.210 nan 0.000 0.423 153 E N 5.744 125.993 120.200 0.081 0.000 2.185 153 E HA 0.495 4.844 4.350 -0.002 0.000 0.261 153 E C -1.317 175.262 176.600 -0.036 0.000 0.879 153 E CA -0.746 55.716 56.400 0.104 0.000 0.756 153 E CB 1.601 31.445 29.700 0.240 0.000 1.152 153 E HN 0.691 nan 8.360 nan 0.000 0.416 154 I N 4.314 124.863 120.570 -0.035 0.000 2.471 154 I HA 0.026 4.195 4.170 -0.002 0.000 0.286 154 I C 0.794 176.857 176.117 -0.090 0.000 1.079 154 I CA -0.234 61.002 61.300 -0.106 0.000 1.398 154 I CB 0.435 38.407 38.000 -0.048 0.000 1.403 154 I HN 0.550 nan 8.210 nan 0.000 0.530 155 H N 6.200 125.022 119.070 -0.413 0.000 3.091 155 H HA -0.001 4.554 4.556 -0.002 0.000 0.289 155 H C 0.680 176.032 175.328 0.039 0.000 0.995 155 H CA -0.056 55.863 56.048 -0.214 0.000 1.461 155 H CB 0.842 30.432 29.762 -0.286 0.000 1.510 155 H HN 0.766 nan 8.280 nan 0.000 0.546 156 T N 0.869 115.451 114.554 0.047 0.000 3.105 156 T HA 0.116 4.465 4.350 -0.002 0.000 0.253 156 T C 1.970 176.594 174.700 -0.128 0.000 1.047 156 T CA 0.050 62.137 62.100 -0.021 0.000 0.944 156 T CB 0.372 69.292 68.868 0.087 0.000 1.016 156 T HN 0.637 nan 8.240 nan 0.000 0.544 157 G N 1.264 109.700 108.800 -0.606 0.000 2.476 157 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.218 157 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.218 157 G C 1.648 176.368 174.900 -0.300 0.000 1.164 157 G CA 1.160 45.931 45.100 -0.548 0.000 0.768 157 G HN 0.640 nan 8.290 nan 0.000 0.560 158 C N -0.681 118.438 119.300 -0.302 0.000 2.435 158 C HA 0.019 4.478 4.460 -0.002 0.000 0.279 158 C C 2.421 177.397 174.990 -0.024 0.000 1.321 158 C CA 0.564 59.524 59.018 -0.096 0.000 1.752 158 C CB -1.273 26.439 27.740 -0.046 0.000 1.959 158 C HN 0.584 nan 8.230 nan 0.000 0.500 159 Y N 2.610 122.834 120.300 -0.127 0.000 2.181 159 Y HA -0.093 4.456 4.550 -0.002 0.000 0.288 159 Y C 2.450 178.313 175.900 -0.062 0.000 1.146 159 Y CA 1.608 59.663 58.100 -0.075 0.000 1.164 159 Y CB -0.508 37.913 38.460 -0.065 0.000 0.982 159 Y HN 0.183 nan 8.280 nan 0.000 0.515 160 A N 0.261 122.995 122.820 -0.143 0.000 1.902 160 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 160 A C 1.789 179.258 177.584 -0.191 0.000 1.181 160 A CA 1.931 53.834 52.037 -0.223 0.000 0.623 160 A CB -0.729 18.226 19.000 -0.076 0.000 0.818 160 A HN 0.608 nan 8.150 nan 0.000 0.443 161 D N 0.222 120.543 120.400 -0.133 0.000 2.355 161 D HA 0.205 4.844 4.640 -0.002 0.000 0.218 161 D C 0.959 177.204 176.300 -0.092 0.000 1.004 161 D CA 0.773 54.716 54.000 -0.095 0.000 0.880 161 D CB -0.366 40.398 40.800 -0.060 0.000 0.911 161 D HN 0.428 nan 8.370 nan 0.000 0.528 162 A N 1.663 124.411 122.820 -0.120 0.000 2.592 162 A HA -0.146 4.173 4.320 -0.002 0.000 0.250 162 A C 1.377 178.913 177.584 -0.080 0.000 1.017 162 A CA 0.387 52.368 52.037 -0.094 0.000 0.794 162 A CB 0.351 19.277 19.000 -0.125 0.000 0.917 162 A HN -0.071 nan 8.150 nan 0.000 0.515 163 K N 1.096 121.466 120.400 -0.051 0.000 2.365 163 K HA 0.026 4.345 4.320 -0.002 0.000 0.197 163 K C 0.844 177.421 176.600 -0.039 0.000 1.042 163 K CA 1.349 57.611 56.287 -0.042 0.000 0.987 163 K CB -0.264 32.219 32.500 -0.028 0.000 0.779 163 K HN 0.960 nan 8.250 nan 0.000 0.484 164 T N -2.338 112.193 114.554 -0.038 0.000 2.900 164 T HA 0.281 4.630 4.350 -0.002 0.000 0.303 164 T C 0.332 175.013 174.700 -0.032 0.000 1.142 164 T CA -0.807 61.274 62.100 -0.030 0.000 1.007 164 T CB 2.045 70.902 68.868 -0.019 0.000 1.156 164 T HN -0.243 nan 8.240 nan 0.000 0.490 165 D N 1.140 121.524 120.400 -0.025 0.000 2.190 165 D HA -0.104 4.535 4.640 -0.002 0.000 0.200 165 D C 2.225 178.521 176.300 -0.005 0.000 0.992 165 D CA 1.755 55.744 54.000 -0.018 0.000 0.854 165 D CB -0.431 40.363 40.800 -0.010 0.000 0.936 165 D HN 0.768 nan 8.370 nan 0.000 0.462 166 A N 0.950 123.768 122.820 -0.004 0.000 1.873 166 A HA -0.199 4.120 4.320 -0.002 0.000 0.215 166 A C 2.148 179.736 177.584 0.006 0.000 1.186 166 A CA 1.587 53.626 52.037 0.003 0.000 0.616 166 A CB -0.554 18.446 19.000 0.000 0.000 0.823 166 A HN 0.219 nan 8.150 nan 0.000 0.442 167 E N -0.535 119.664 120.200 -0.002 0.000 2.085 167 E HA -0.304 4.045 4.350 -0.002 0.000 0.194 167 E C 2.223 178.829 176.600 0.010 0.000 0.994 167 E CA 1.578 57.977 56.400 -0.001 0.000 0.801 167 E CB -0.161 29.531 29.700 -0.013 0.000 0.743 167 E HN 0.762 nan 8.360 nan 0.000 0.453 168 Q N -0.108 119.688 119.800 -0.006 0.000 2.061 168 Q HA -0.189 4.150 4.340 -0.002 0.000 0.204 168 Q C 2.035 178.099 176.000 0.106 0.000 0.984 168 Q CA 1.719 57.525 55.803 0.006 0.000 0.846 168 Q CB -0.205 28.489 28.738 -0.073 0.000 0.902 168 Q HN 0.329 nan 8.270 nan 0.000 0.421 169 A N 0.434 123.296 122.820 0.071 0.000 1.972 169 A HA -0.253 4.066 4.320 -0.002 0.000 0.219 169 A C 1.954 179.577 177.584 0.065 0.000 1.169 169 A CA 1.607 53.690 52.037 0.076 0.000 0.635 169 A CB -0.646 18.381 19.000 0.045 0.000 0.810 169 A HN 0.618 nan 8.150 nan 0.000 0.446 170 Q N -0.546 119.284 119.800 0.050 0.000 2.016 170 Q HA -0.196 4.143 4.340 -0.002 0.000 0.200 170 Q C 1.824 177.853 176.000 0.047 0.000 0.978 170 Q CA 1.553 57.378 55.803 0.036 0.000 0.833 170 Q CB -0.151 28.602 28.738 0.024 0.000 0.895 170 Q HN 0.596 nan 8.270 nan 0.000 0.427 171 E N 0.849 121.094 120.200 0.076 0.000 2.085 171 E HA -0.209 4.140 4.350 -0.002 0.000 0.194 171 E C 2.107 178.754 176.600 0.078 0.000 0.994 171 E CA 0.786 57.241 56.400 0.092 0.000 0.801 171 E CB -0.393 29.400 29.700 0.155 0.000 0.743 171 E HN 0.447 nan 8.360 nan 0.000 0.453 172 L N 0.522 121.817 121.223 0.121 0.000 1.970 172 L HA -0.234 4.105 4.340 -0.002 0.000 0.212 172 L C 2.395 179.248 176.870 -0.028 0.000 1.071 172 L CA 1.729 56.568 54.840 -0.002 0.000 0.751 172 L CB -0.498 41.601 42.059 0.066 0.000 0.889 172 L HN 0.092 nan 8.230 nan 0.000 0.432 173 A N -0.188 122.635 122.820 0.006 0.000 1.917 173 A HA -0.304 4.015 4.320 -0.002 0.000 0.219 173 A C 2.367 179.945 177.584 -0.010 0.000 1.182 173 A CA 2.064 54.099 52.037 -0.003 0.000 0.633 173 A CB -0.710 18.293 19.000 0.006 0.000 0.819 173 A HN 0.516 nan 8.150 nan 0.000 0.448 174 R N -0.367 120.129 120.500 -0.005 0.000 2.081 174 R HA -0.094 4.245 4.340 -0.002 0.000 0.235 174 R C 1.935 178.226 176.300 -0.016 0.000 1.131 174 R CA 1.841 57.936 56.100 -0.008 0.000 0.960 174 R CB -0.376 29.924 30.300 -0.000 0.000 0.856 174 R HN 0.562 nan 8.270 nan 0.000 0.436 175 I N 0.555 121.103 120.570 -0.036 0.000 2.252 175 I HA -0.189 3.980 4.170 -0.002 0.000 0.245 175 I C 2.568 178.660 176.117 -0.043 0.000 1.102 175 I CA 1.149 62.417 61.300 -0.054 0.000 1.385 175 I CB -0.320 37.610 38.000 -0.116 0.000 1.064 175 I HN 0.280 nan 8.210 nan 0.000 0.414 176 A N 1.411 124.203 122.820 -0.046 0.000 1.902 176 A HA -0.232 4.087 4.320 -0.002 0.000 0.217 176 A C 2.428 180.011 177.584 -0.002 0.000 1.181 176 A CA 1.880 53.899 52.037 -0.030 0.000 0.623 176 A CB -0.533 18.448 19.000 -0.030 0.000 0.818 176 A HN 0.390 nan 8.150 nan 0.000 0.443 177 K N 0.419 120.821 120.400 0.002 0.000 2.026 177 K HA -0.072 4.247 4.320 -0.002 0.000 0.208 177 K C 2.049 178.684 176.600 0.058 0.000 1.048 177 K CA 1.735 58.033 56.287 0.020 0.000 0.929 177 K CB -0.741 31.758 32.500 -0.001 0.000 0.713 177 K HN 0.278 nan 8.250 nan 0.000 0.439 178 A N 1.664 124.514 122.820 0.050 0.000 1.883 178 A HA -0.085 4.234 4.320 -0.002 0.000 0.217 178 A C 2.541 180.184 177.584 0.099 0.000 1.186 178 A CA 2.458 54.553 52.037 0.096 0.000 0.624 178 A CB -0.939 18.091 19.000 0.049 0.000 0.822 178 A HN 0.579 nan 8.150 nan 0.000 0.444 179 A N -1.166 121.678 122.820 0.039 0.000 1.908 179 A HA -0.110 4.209 4.320 -0.002 0.000 0.218 179 A C 2.320 179.915 177.584 0.018 0.000 1.181 179 A CA 2.394 54.439 52.037 0.014 0.000 0.627 179 A CB -1.313 17.684 19.000 -0.005 0.000 0.818 179 A HN 0.447 nan 8.150 nan 0.000 0.445 180 T N -0.827 113.753 114.554 0.043 0.000 2.708 180 T HA -0.116 4.233 4.350 -0.002 0.000 0.266 180 T C 1.624 176.374 174.700 0.083 0.000 1.037 180 T CA 1.548 63.676 62.100 0.048 0.000 1.146 180 T CB -0.388 68.513 68.868 0.056 0.000 0.865 180 T HN 0.456 nan 8.240 nan 0.000 0.435 181 F N 2.490 122.423 119.950 -0.027 0.000 2.075 181 F HA -0.019 4.507 4.527 -0.001 0.000 0.297 181 F C 2.496 178.277 175.800 -0.032 0.000 1.113 181 F CA 0.908 58.892 58.000 -0.027 0.000 1.218 181 F CB -1.096 37.890 39.000 -0.024 0.000 0.984 181 F HN 0.149 nan 8.300 nan 0.000 0.472 182 A N 0.593 123.302 122.820 -0.185 0.000 1.892 182 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 182 A C 2.479 179.912 177.584 -0.251 0.000 1.188 182 A CA 2.567 54.441 52.037 -0.272 0.000 0.631 182 A CB -1.710 17.219 19.000 -0.119 0.000 0.822 182 A HN 0.574 nan 8.150 nan 0.000 0.447 183 A N 0.199 122.925 122.820 -0.155 0.000 1.908 183 A HA -0.127 4.192 4.320 -0.002 0.000 0.218 183 A C 2.512 180.010 177.584 -0.144 0.000 1.181 183 A CA 2.570 54.528 52.037 -0.132 0.000 0.627 183 A CB -1.147 17.808 19.000 -0.076 0.000 0.818 183 A HN 1.215 nan 8.150 nan 0.000 0.445 184 S N -0.771 114.842 115.700 -0.145 0.000 2.419 184 S HA -0.098 4.371 4.470 -0.002 0.000 0.235 184 S C 1.349 175.842 174.600 -0.178 0.000 1.019 184 S CA 1.523 59.649 58.200 -0.123 0.000 0.982 184 S CB -0.378 62.786 63.200 -0.060 0.000 0.789 184 S HN 0.209 nan 8.310 nan 0.000 0.490 185 L N 1.515 122.566 121.223 -0.286 0.000 2.591 185 L HA 0.390 4.729 4.340 -0.002 0.000 0.228 185 L C 1.919 178.678 176.870 -0.185 0.000 1.133 185 L CA 0.709 55.389 54.840 -0.267 0.000 0.880 185 L CB -0.930 40.894 42.059 -0.391 0.000 1.033 185 L HN 0.634 nan 8.230 nan 0.000 0.450 186 G N -0.886 107.815 108.800 -0.166 0.000 2.157 186 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.248 186 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.248 186 G C 0.373 175.166 174.900 -0.178 0.000 0.979 186 G CA 0.117 45.130 45.100 -0.145 0.000 0.650 186 G HN 0.281 nan 8.290 nan 0.000 0.529 187 L N 0.156 121.259 121.223 -0.200 0.000 2.395 187 L HA 0.493 4.832 4.340 -0.002 0.000 0.269 187 L C 0.864 177.557 176.870 -0.294 0.000 1.133 187 L CA -0.469 54.231 54.840 -0.234 0.000 0.812 187 L CB 0.925 42.869 42.059 -0.191 0.000 1.125 187 L HN 0.001 nan 8.230 nan 0.000 0.452 188 K N 1.590 121.696 120.400 -0.491 0.000 2.156 188 K HA 0.532 4.851 4.320 -0.002 0.000 0.271 188 K C -0.982 175.393 176.600 -0.375 0.000 0.995 188 K CA -0.493 55.427 56.287 -0.611 0.000 0.890 188 K CB 2.224 33.902 32.500 -1.371 0.000 1.073 188 K HN 0.359 nan 8.250 nan 0.000 0.454 189 V N 2.868 122.703 119.914 -0.131 0.000 2.588 189 V HA 0.482 4.601 4.120 -0.002 0.000 0.304 189 V C -1.178 174.984 176.094 0.112 0.000 1.042 189 V CA -0.631 61.675 62.300 0.010 0.000 0.877 189 V CB 1.597 33.409 31.823 -0.018 0.000 0.996 189 V HN 0.707 nan 8.190 nan 0.000 0.425 190 N N 3.613 122.399 118.700 0.142 0.000 2.563 190 N HA 0.961 5.700 4.740 -0.002 0.000 0.288 190 N C -0.514 175.049 175.510 0.088 0.000 1.246 190 N CA 0.057 53.185 53.050 0.130 0.000 0.946 190 N CB 2.008 40.564 38.487 0.115 0.000 1.213 190 N HN 1.196 nan 8.380 nan 0.000 0.578 191 A N -1.287 121.585 122.820 0.087 0.000 2.594 191 A HA 0.878 5.197 4.320 -0.002 0.000 0.295 191 A C -0.633 177.035 177.584 0.140 0.000 1.071 191 A CA -0.096 51.997 52.037 0.093 0.000 0.685 191 A CB 1.530 20.549 19.000 0.031 0.000 1.285 191 A HN 0.825 nan 8.150 nan 0.000 0.405 192 G N -0.343 108.594 108.800 0.228 0.000 2.325 192 G HA2 0.619 4.578 3.960 -0.002 0.000 0.297 192 G HA3 0.619 4.578 3.960 -0.002 0.000 0.297 192 G C -0.849 174.330 174.900 0.465 0.000 1.448 192 G CA 0.460 45.721 45.100 0.268 0.000 0.838 192 G HN 2.313 nan 8.290 nan 0.000 0.579 193 H N -1.244 117.964 119.070 0.229 0.000 5.610 193 H HA 0.133 4.688 4.556 -0.002 0.000 0.721 193 H C 1.050 176.499 175.328 0.202 0.000 1.623 193 H CA 1.218 57.415 56.048 0.248 0.000 1.265 193 H CB -0.696 29.336 29.762 0.450 0.000 3.661 193 H HN 2.747 nan 8.280 nan 0.000 0.587 194 G N 3.592 112.492 108.800 0.167 0.000 2.179 194 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.260 194 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.260 194 G C 0.399 175.355 174.900 0.093 0.000 0.977 194 G CA 0.250 45.374 45.100 0.040 0.000 0.641 194 G HN 0.506 nan 8.290 nan 0.000 0.533 195 L N 1.873 123.170 121.223 0.124 0.000 2.410 195 L HA 0.500 4.839 4.340 -0.002 0.000 0.273 195 L C 1.330 178.217 176.870 0.029 0.000 1.152 195 L CA 0.642 55.538 54.840 0.094 0.000 0.855 195 L CB 0.736 42.838 42.059 0.071 0.000 1.129 195 L HN 0.477 nan 8.230 nan 0.000 0.463 196 T N -1.612 112.954 114.554 0.021 0.000 2.807 196 T HA 0.322 4.671 4.350 -0.002 0.000 0.277 196 T C 0.781 175.412 174.700 -0.114 0.000 1.006 196 T CA -0.558 61.538 62.100 -0.007 0.000 1.006 196 T CB 0.659 69.604 68.868 0.128 0.000 1.274 196 T HN 0.331 nan 8.240 nan 0.000 0.569 197 Y N -0.497 119.795 120.300 -0.013 0.000 2.509 197 Y HA 0.098 4.646 4.550 -0.002 0.000 0.293 197 Y C 2.265 178.012 175.900 -0.256 0.000 1.133 197 Y CA 1.139 59.153 58.100 -0.144 0.000 1.283 197 Y CB -0.451 37.871 38.460 -0.229 0.000 1.001 197 Y HN 0.765 nan 8.280 nan 0.000 0.555 198 H N -1.580 117.574 119.070 0.141 0.000 2.622 198 H HA 0.118 4.673 4.556 -0.001 0.000 0.269 198 H C 1.227 176.595 175.328 0.065 0.000 0.977 198 H CA 0.653 56.755 56.048 0.090 0.000 1.179 198 H CB 0.181 29.983 29.762 0.066 0.000 1.458 198 H HN 0.468 nan 8.280 nan 0.000 0.531 199 N N -0.492 118.300 118.700 0.153 0.000 2.159 199 N HA -0.016 4.723 4.740 -0.002 0.000 0.217 199 N C 1.024 176.676 175.510 0.236 0.000 1.223 199 N CA 0.177 53.336 53.050 0.182 0.000 0.896 199 N CB 0.412 38.941 38.487 0.071 0.000 1.064 199 N HN 0.039 nan 8.380 nan 0.000 0.518 200 V N 1.800 121.778 119.914 0.106 0.000 2.427 200 V HA -0.131 3.988 4.120 -0.002 0.000 0.248 200 V C 2.186 178.301 176.094 0.034 0.000 1.051 200 V CA 1.706 64.035 62.300 0.049 0.000 1.048 200 V CB -0.407 31.387 31.823 -0.048 0.000 0.666 200 V HN 0.227 nan 8.190 nan 0.000 0.456 201 K N 0.210 120.636 120.400 0.043 0.000 2.057 201 K HA -0.122 4.197 4.320 -0.002 0.000 0.207 201 K C 2.228 178.842 176.600 0.024 0.000 1.049 201 K CA 1.513 57.817 56.287 0.028 0.000 0.931 201 K CB -0.453 32.067 32.500 0.034 0.000 0.714 201 K HN 0.553 nan 8.250 nan 0.000 0.440 202 A N 1.297 124.149 122.820 0.053 0.000 2.019 202 A HA -0.130 4.189 4.320 -0.002 0.000 0.219 202 A C 1.977 179.518 177.584 -0.071 0.000 1.164 202 A CA 1.121 53.169 52.037 0.019 0.000 0.644 202 A CB -0.333 18.719 19.000 0.087 0.000 0.805 202 A HN 0.107 nan 8.150 nan 0.000 0.449 203 I N -0.449 120.056 120.570 -0.109 0.000 2.333 203 I HA -0.108 4.061 4.170 -0.002 0.000 0.246 203 I C 2.877 178.945 176.117 -0.082 0.000 1.106 203 I CA 1.264 62.463 61.300 -0.169 0.000 1.411 203 I CB -1.576 36.307 38.000 -0.195 0.000 1.082 203 I HN 0.336 nan 8.210 nan 0.000 0.420 204 A N 1.029 123.821 122.820 -0.046 0.000 1.972 204 A HA -0.093 4.226 4.320 -0.002 0.000 0.219 204 A C 2.505 180.073 177.584 -0.026 0.000 1.169 204 A CA 1.696 53.715 52.037 -0.030 0.000 0.635 204 A CB -0.626 18.360 19.000 -0.022 0.000 0.810 204 A HN 0.398 nan 8.150 nan 0.000 0.446 205 A N -0.161 122.644 122.820 -0.025 0.000 2.019 205 A HA 0.083 4.402 4.320 -0.002 0.000 0.219 205 A C 1.059 178.631 177.584 -0.021 0.000 1.164 205 A CA 0.447 52.473 52.037 -0.017 0.000 0.644 205 A CB -0.589 18.405 19.000 -0.011 0.000 0.805 205 A HN 0.492 nan 8.150 nan 0.000 0.449 206 I N 0.942 121.492 120.570 -0.033 0.000 2.664 206 I HA 0.001 4.170 4.170 -0.002 0.000 0.284 206 I C -1.425 174.682 176.117 -0.017 0.000 1.154 206 I CA -1.251 60.032 61.300 -0.029 0.000 1.402 206 I CB 0.828 38.801 38.000 -0.046 0.000 1.395 206 I HN 0.110 nan 8.210 nan 0.000 0.545 207 P HA -0.203 nan 4.420 nan 0.000 0.216 207 P C 1.042 178.344 177.300 0.002 0.000 1.153 207 P CA 1.345 64.443 63.100 -0.004 0.000 0.858 207 P CB 0.216 31.914 31.700 -0.003 0.000 0.789 208 E N -1.533 118.667 120.200 0.001 0.000 2.265 208 E HA -0.071 4.278 4.350 -0.002 0.000 0.196 208 E C 0.594 177.209 176.600 0.026 0.000 0.996 208 E CA 0.580 56.983 56.400 0.005 0.000 0.832 208 E CB -0.686 29.009 29.700 -0.007 0.000 0.756 208 E HN 0.184 nan 8.360 nan 0.000 0.491 209 M N 0.875 120.488 119.600 0.022 0.000 2.284 209 M HA -0.064 4.415 4.480 -0.002 0.000 0.351 209 M C 1.218 177.568 176.300 0.084 0.000 1.443 209 M CA 0.912 56.240 55.300 0.045 0.000 1.031 209 M CB 0.093 32.701 32.600 0.014 0.000 1.893 209 M HN 0.186 nan 8.290 nan 0.000 0.456 210 H N 2.238 121.326 119.070 0.030 0.000 2.334 210 H HA 0.242 4.797 4.556 -0.002 0.000 0.315 210 H C -0.217 175.141 175.328 0.050 0.000 1.056 210 H CA 0.771 56.854 56.048 0.059 0.000 1.418 210 H CB 0.883 30.722 29.762 0.129 0.000 1.464 210 H HN 0.744 nan 8.280 nan 0.000 0.587 211 E N 0.599 120.899 120.200 0.167 0.000 2.293 211 E HA 0.395 4.744 4.350 -0.002 0.000 0.270 211 E C -1.451 175.170 176.600 0.035 0.000 0.879 211 E CA -0.609 55.818 56.400 0.044 0.000 0.756 211 E CB 2.055 31.785 29.700 0.050 0.000 1.208 211 E HN 0.230 nan 8.360 nan 0.000 0.428 212 L N 3.473 124.698 121.223 0.004 0.000 2.307 212 L HA 0.493 4.832 4.340 -0.002 0.000 0.284 212 L C -0.246 176.628 176.870 0.006 0.000 1.023 212 L CA -0.980 53.868 54.840 0.013 0.000 0.810 212 L CB 1.540 43.599 42.059 0.000 0.000 1.231 212 L HN 0.483 nan 8.230 nan 0.000 0.423 213 N N 4.539 123.255 118.700 0.026 0.000 2.424 213 N HA 0.606 5.345 4.740 -0.002 0.000 0.271 213 N C -1.021 174.514 175.510 0.042 0.000 0.985 213 N CA -0.272 52.788 53.050 0.016 0.000 0.921 213 N CB 2.373 40.861 38.487 0.003 0.000 1.149 213 N HN 0.440 nan 8.380 nan 0.000 0.492 214 I N 0.127 120.712 120.570 0.026 0.000 2.582 214 I HA 0.447 4.616 4.170 -0.002 0.000 0.292 214 I C 0.957 177.106 176.117 0.053 0.000 1.066 214 I CA -0.648 60.677 61.300 0.043 0.000 1.053 214 I CB 2.398 40.393 38.000 -0.009 0.000 1.241 214 I HN 0.516 nan 8.210 nan 0.000 0.421 215 G N 1.571 110.436 108.800 0.108 0.000 2.465 215 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.178 215 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.178 215 G C 1.077 176.090 174.900 0.188 0.000 1.591 215 G CA 0.283 45.465 45.100 0.137 0.000 0.689 215 G HN 0.647 nan 8.290 nan 0.000 0.708 216 H N 1.303 120.485 119.070 0.187 0.000 2.292 216 H HA -0.107 4.448 4.556 -0.001 0.000 0.292 216 H C 2.675 178.043 175.328 0.066 0.000 1.100 216 H CA 2.972 59.073 56.048 0.088 0.000 1.238 216 H CB -0.237 29.515 29.762 -0.017 0.000 1.355 216 H HN 0.342 nan 8.280 nan 0.000 0.484 217 A N 0.459 123.324 122.820 0.075 0.000 1.908 217 A HA -0.156 4.163 4.320 -0.002 0.000 0.218 217 A C 2.659 180.318 177.584 0.125 0.000 1.181 217 A CA 1.825 53.902 52.037 0.067 0.000 0.627 217 A CB -0.810 18.238 19.000 0.080 0.000 0.818 217 A HN 0.549 nan 8.150 nan 0.000 0.445 218 I N -0.144 120.482 120.570 0.093 0.000 2.252 218 I HA -0.201 3.968 4.170 -0.002 0.000 0.245 218 I C 2.054 178.225 176.117 0.090 0.000 1.102 218 I CA 0.864 62.254 61.300 0.151 0.000 1.385 218 I CB -0.309 37.740 38.000 0.081 0.000 1.064 218 I HN 0.239 nan 8.210 nan 0.000 0.414 219 I N 1.014 121.596 120.570 0.020 0.000 2.394 219 I HA -0.138 4.031 4.170 -0.002 0.000 0.251 219 I C 2.683 178.759 176.117 -0.067 0.000 1.136 219 I CA 1.484 62.780 61.300 -0.007 0.000 1.425 219 I CB -2.011 36.000 38.000 0.018 0.000 1.079 219 I HN 0.202 nan 8.210 nan 0.000 0.425 220 G N 0.660 109.361 108.800 -0.165 0.000 2.422 220 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.218 220 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.218 220 G C 1.885 176.748 174.900 -0.061 0.000 1.140 220 G CA 0.685 45.685 45.100 -0.167 0.000 0.775 220 G HN 0.264 nan 8.290 nan 0.000 0.545 221 R N 0.923 121.413 120.500 -0.016 0.000 2.093 221 R HA 0.285 4.624 4.340 -0.002 0.000 0.224 221 R C 2.675 178.952 176.300 -0.039 0.000 1.101 221 R CA 1.549 57.618 56.100 -0.052 0.000 0.979 221 R CB -0.764 29.479 30.300 -0.095 0.000 0.877 221 R HN 0.156 nan 8.270 nan 0.000 0.441 222 A N 0.608 123.427 122.820 -0.003 0.000 1.940 222 A HA -0.125 4.194 4.320 -0.002 0.000 0.219 222 A C 2.200 179.784 177.584 -0.001 0.000 1.176 222 A CA 1.836 53.876 52.037 0.005 0.000 0.631 222 A CB -1.012 18.003 19.000 0.026 0.000 0.814 222 A HN 0.313 nan 8.150 nan 0.000 0.446 223 V N -3.054 116.857 119.914 -0.005 0.000 2.568 223 V HA -0.251 3.868 4.120 -0.002 0.000 0.253 223 V C 2.147 178.238 176.094 -0.006 0.000 1.072 223 V CA 1.995 64.296 62.300 0.002 0.000 1.084 223 V CB -0.922 30.903 31.823 0.003 0.000 0.676 223 V HN 0.436 nan 8.190 nan 0.000 0.469 224 M N 0.324 119.912 119.600 -0.019 0.000 2.257 224 M HA 0.053 4.532 4.480 -0.002 0.000 0.260 224 M C 2.288 178.572 176.300 -0.025 0.000 1.102 224 M CA 1.961 57.247 55.300 -0.024 0.000 1.169 224 M CB -1.392 31.186 32.600 -0.037 0.000 1.323 224 M HN 0.384 nan 8.290 nan 0.000 0.447 225 T N 0.026 114.559 114.554 -0.035 0.000 3.054 225 T HA 0.316 4.665 4.350 -0.002 0.000 0.259 225 T C 0.584 175.274 174.700 -0.018 0.000 1.092 225 T CA 1.018 63.096 62.100 -0.036 0.000 1.121 225 T CB 0.050 68.879 68.868 -0.065 0.000 0.912 225 T HN 0.686 nan 8.240 nan 0.000 0.489 226 G N 0.430 109.226 108.800 -0.006 0.000 2.788 226 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.686 226 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.686 226 G C 0.335 175.245 174.900 0.016 0.000 1.147 226 G CA -0.420 44.684 45.100 0.006 0.000 0.755 226 G HN 0.223 nan 8.290 nan 0.000 0.634 227 L N 1.068 122.308 121.223 0.028 0.000 2.042 227 L HA -0.086 4.253 4.340 -0.002 0.000 0.210 227 L C 3.065 179.960 176.870 0.043 0.000 1.076 227 L CA 2.585 57.449 54.840 0.040 0.000 0.749 227 L CB -0.293 41.793 42.059 0.046 0.000 0.893 227 L HN 0.889 nan 8.230 nan 0.000 0.432 228 K N 0.025 120.447 120.400 0.036 0.000 2.000 228 K HA -0.275 4.044 4.320 -0.002 0.000 0.218 228 K C 1.637 178.258 176.600 0.035 0.000 1.053 228 K CA 2.404 58.712 56.287 0.036 0.000 0.946 228 K CB -0.125 32.391 32.500 0.028 0.000 0.723 228 K HN 0.296 nan 8.250 nan 0.000 0.446 229 D N -0.020 120.395 120.400 0.024 0.000 2.144 229 D HA -0.116 4.523 4.640 -0.002 0.000 0.199 229 D C 1.754 178.076 176.300 0.037 0.000 0.984 229 D CA 1.220 55.231 54.000 0.020 0.000 0.834 229 D CB -0.280 40.519 40.800 -0.003 0.000 0.955 229 D HN 0.399 nan 8.370 nan 0.000 0.465 230 A N 0.563 123.410 122.820 0.045 0.000 1.883 230 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 230 A C 2.516 180.214 177.584 0.189 0.000 1.186 230 A CA 1.533 53.633 52.037 0.104 0.000 0.624 230 A CB -0.816 18.242 19.000 0.097 0.000 0.822 230 A HN 0.161 nan 8.150 nan 0.000 0.444 231 V N -0.309 119.673 119.914 0.114 0.000 2.358 231 V HA -0.189 3.930 4.120 -0.002 0.000 0.246 231 V C 3.034 179.175 176.094 0.077 0.000 1.047 231 V CA 1.839 64.191 62.300 0.087 0.000 1.035 231 V CB -1.210 30.646 31.823 0.055 0.000 0.658 231 V HN 0.621 nan 8.190 nan 0.000 0.452 232 A N -0.616 122.245 122.820 0.068 0.000 1.933 232 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 232 A C 2.216 179.843 177.584 0.070 0.000 1.175 232 A CA 1.511 53.581 52.037 0.053 0.000 0.628 232 A CB -0.382 18.642 19.000 0.039 0.000 0.814 232 A HN 0.486 nan 8.150 nan 0.000 0.444 233 E N -0.970 119.295 120.200 0.109 0.000 2.072 233 E HA -0.191 4.158 4.350 -0.002 0.000 0.191 233 E C 1.912 178.625 176.600 0.189 0.000 0.985 233 E CA 1.501 57.987 56.400 0.144 0.000 0.801 233 E CB -0.371 29.417 29.700 0.148 0.000 0.750 233 E HN 0.602 nan 8.360 nan 0.000 0.452 234 M N 1.127 120.850 119.600 0.205 0.000 2.099 234 M HA -0.141 4.338 4.480 -0.002 0.000 0.262 234 M C 1.986 178.280 176.300 -0.010 0.000 1.067 234 M CA 1.606 56.906 55.300 -0.000 0.000 1.124 234 M CB -0.166 32.352 32.600 -0.137 0.000 1.353 234 M HN -0.187 nan 8.290 nan 0.000 0.410 235 K N -0.150 120.258 120.400 0.013 0.000 2.097 235 K HA -0.127 4.192 4.320 -0.002 0.000 0.206 235 K C 2.182 178.786 176.600 0.007 0.000 1.049 235 K CA 1.581 57.870 56.287 0.002 0.000 0.933 235 K CB -0.382 32.123 32.500 0.008 0.000 0.717 235 K HN 0.416 nan 8.250 nan 0.000 0.442 236 R N 0.099 120.613 120.500 0.024 0.000 2.070 236 R HA -0.087 4.252 4.340 -0.002 0.000 0.232 236 R C 2.179 178.489 176.300 0.017 0.000 1.138 236 R CA 1.839 57.952 56.100 0.022 0.000 0.936 236 R CB -0.452 29.867 30.300 0.032 0.000 0.839 236 R HN 0.207 nan 8.270 nan 0.000 0.429 237 L N 0.243 121.481 121.223 0.024 0.000 2.079 237 L HA -0.241 4.098 4.340 -0.002 0.000 0.210 237 L C 2.694 179.563 176.870 -0.001 0.000 1.081 237 L CA 1.501 56.349 54.840 0.014 0.000 0.752 237 L CB -0.382 41.685 42.059 0.014 0.000 0.896 237 L HN 0.364 nan 8.230 nan 0.000 0.433 238 M N -0.571 119.022 119.600 -0.012 0.000 2.086 238 M HA -0.210 4.270 4.480 -0.002 0.000 0.261 238 M C 2.251 178.544 176.300 -0.011 0.000 1.067 238 M CA 1.758 57.047 55.300 -0.018 0.000 1.116 238 M CB -0.325 32.259 32.600 -0.027 0.000 1.348 238 M HN 0.220 nan 8.290 nan 0.000 0.407 239 L N -0.681 120.538 121.223 -0.008 0.000 2.141 239 L HA -0.152 4.187 4.340 -0.002 0.000 0.209 239 L C 2.161 179.030 176.870 -0.002 0.000 1.094 239 L CA 1.152 55.988 54.840 -0.006 0.000 0.763 239 L CB -0.864 41.192 42.059 -0.004 0.000 0.908 239 L HN 0.376 nan 8.230 nan 0.000 0.437 240 E N 0.708 120.909 120.200 0.002 0.000 2.051 240 E HA -0.222 4.127 4.350 -0.002 0.000 0.192 240 E C 2.363 178.966 176.600 0.005 0.000 0.991 240 E CA 1.272 57.675 56.400 0.005 0.000 0.799 240 E CB -0.142 29.563 29.700 0.010 0.000 0.748 240 E HN 0.474 nan 8.360 nan 0.000 0.449 241 A N 1.407 124.229 122.820 0.004 0.000 1.917 241 A HA -0.218 4.101 4.320 -0.002 0.000 0.219 241 A C 2.016 179.600 177.584 -0.000 0.000 1.182 241 A CA 1.367 53.406 52.037 0.003 0.000 0.633 241 A CB -0.367 18.633 19.000 0.001 0.000 0.819 241 A HN 0.057 nan 8.150 nan 0.000 0.448 242 R N -0.303 120.194 120.500 -0.004 0.000 2.236 242 R HA 0.034 4.373 4.340 -0.002 0.000 0.208 242 R C 1.265 177.564 176.300 -0.002 0.000 1.036 242 R CA 0.683 56.780 56.100 -0.005 0.000 1.001 242 R CB -0.691 29.604 30.300 -0.009 0.000 0.896 242 R HN 0.481 nan 8.270 nan 0.000 0.464 243 G N 0.000 108.800 108.800 -0.000 0.000 5.446 243 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 243 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 243 G CA 0.000 45.101 45.100 0.002 0.000 0.502 243 G HN 0.000 nan 8.290 nan 0.000 0.925