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 1e48_1_P DATA FIRST_RESID 1 DATA SEQUENCE MERNKLARQI IDTCLEMTRL GLNQGTAGNV SVRYQDGMLI TPTGIPYEKL DATA SEQUENCE TESHIVFIDG NGKHEEGKLP SSQWRFHMAA YQSRPDANAV VHNHAVHCTA DATA SEQUENCE VSILNRSIPA IHFMIAAAGG NSIPCAPYAT FGTRELSEHV ALALKNRKAT DATA SEQUENCE LLQHHGLIAC EVNLEKALWL AHEVEVLAQL YLTTLAITDP VPVLSDEEIA DATA SEQUENCE VVLEKF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.354 176.300 0.090 0.000 1.140 1 M CA 0.000 55.336 55.300 0.061 0.000 0.988 1 M CB 0.000 32.642 32.600 0.070 0.000 1.302 2 E N 1.392 121.623 120.200 0.052 0.000 2.314 2 E HA 0.381 4.731 4.350 -0.000 0.000 0.262 2 E C 0.750 177.343 176.600 -0.012 0.000 1.093 2 E CA -0.497 55.935 56.400 0.053 0.000 0.908 2 E CB 1.243 30.955 29.700 0.021 0.000 1.091 2 E HN 0.526 nan 8.360 nan 0.000 0.425 3 R N 2.100 122.569 120.500 -0.052 0.000 2.096 3 R HA -0.202 4.138 4.340 -0.000 0.000 0.240 3 R C 1.347 177.538 176.300 -0.181 0.000 1.139 3 R CA 2.331 58.266 56.100 -0.275 0.000 0.952 3 R CB -0.182 29.990 30.300 -0.214 0.000 0.854 3 R HN 0.582 nan 8.270 nan 0.000 0.436 4 N N 0.331 118.975 118.700 -0.092 0.000 2.331 4 N HA -0.111 4.629 4.740 -0.000 0.000 0.180 4 N C 1.341 176.821 175.510 -0.051 0.000 1.019 4 N CA 0.824 53.834 53.050 -0.067 0.000 0.881 4 N CB -0.056 38.404 38.487 -0.044 0.000 0.972 4 N HN 0.125 nan 8.380 nan 0.000 0.435 5 K N 1.393 121.768 120.400 -0.042 0.000 2.057 5 K HA 0.053 4.373 4.320 -0.000 0.000 0.207 5 K C 2.169 178.752 176.600 -0.029 0.000 1.049 5 K CA 0.533 56.806 56.287 -0.023 0.000 0.931 5 K CB -0.704 31.791 32.500 -0.008 0.000 0.714 5 K HN 0.217 nan 8.250 nan 0.000 0.440 6 L N -0.004 121.182 121.223 -0.060 0.000 2.109 6 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 6 L C 2.353 179.188 176.870 -0.058 0.000 1.086 6 L CA 1.164 55.965 54.840 -0.065 0.000 0.760 6 L CB -0.537 41.442 42.059 -0.133 0.000 0.910 6 L HN 0.072 nan 8.230 nan 0.000 0.437 7 A N 0.289 123.060 122.820 -0.081 0.000 1.933 7 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 7 A C 2.388 179.967 177.584 -0.008 0.000 1.175 7 A CA 1.495 53.506 52.037 -0.043 0.000 0.628 7 A CB -0.436 18.534 19.000 -0.052 0.000 0.814 7 A HN 0.320 nan 8.150 nan 0.000 0.444 8 R N -0.595 119.901 120.500 -0.008 0.000 2.075 8 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 8 R C 2.415 178.727 176.300 0.020 0.000 1.126 8 R CA 1.666 57.771 56.100 0.009 0.000 0.963 8 R CB -0.335 29.968 30.300 0.005 0.000 0.858 8 R HN 0.684 nan 8.270 nan 0.000 0.435 9 Q N 0.298 120.108 119.800 0.016 0.000 2.167 9 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 9 Q C 2.059 178.083 176.000 0.040 0.000 0.970 9 Q CA 1.081 56.900 55.803 0.028 0.000 0.855 9 Q CB -0.076 28.680 28.738 0.029 0.000 0.911 9 Q HN 0.366 nan 8.270 nan 0.000 0.438 10 I N 0.426 121.020 120.570 0.040 0.000 2.142 10 I HA -0.306 3.864 4.170 -0.000 0.000 0.240 10 I C 2.083 178.235 176.117 0.058 0.000 1.078 10 I CA 1.247 62.580 61.300 0.055 0.000 1.343 10 I CB -0.130 37.901 38.000 0.052 0.000 1.046 10 I HN 0.187 nan 8.210 nan 0.000 0.405 11 I N 0.511 121.115 120.570 0.057 0.000 2.208 11 I HA -0.342 3.828 4.170 -0.000 0.000 0.245 11 I C 1.955 178.112 176.117 0.067 0.000 1.097 11 I CA 1.434 62.776 61.300 0.070 0.000 1.363 11 I CB -0.443 37.598 38.000 0.069 0.000 1.051 11 I HN 0.257 nan 8.210 nan 0.000 0.413 12 D N 0.068 120.499 120.400 0.051 0.000 2.178 12 D HA -0.124 4.516 4.640 -0.000 0.000 0.202 12 D C 2.233 178.557 176.300 0.039 0.000 0.974 12 D CA 1.400 55.427 54.000 0.045 0.000 0.841 12 D CB -0.248 40.573 40.800 0.035 0.000 0.953 12 D HN 0.296 nan 8.370 nan 0.000 0.478 13 T N -0.074 114.506 114.554 0.042 0.000 2.857 13 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 13 T C 2.258 176.969 174.700 0.018 0.000 1.048 13 T CA 0.687 62.810 62.100 0.038 0.000 1.139 13 T CB -0.429 68.474 68.868 0.057 0.000 0.874 13 T HN 0.225 nan 8.240 nan 0.000 0.455 14 C N 1.071 120.386 119.300 0.024 0.000 2.413 14 C HA -0.010 4.450 4.460 -0.000 0.000 0.276 14 C C 2.603 177.544 174.990 -0.083 0.000 1.236 14 C CA 0.285 59.294 59.018 -0.015 0.000 1.735 14 C CB -1.334 26.433 27.740 0.045 0.000 2.031 14 C HN 0.380 nan 8.230 nan 0.000 0.474 15 L N 0.873 122.100 121.223 0.007 0.000 2.017 15 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 15 L C 2.534 179.383 176.870 -0.036 0.000 1.073 15 L CA 1.879 56.731 54.840 0.019 0.000 0.745 15 L CB -1.239 40.878 42.059 0.098 0.000 0.894 15 L HN 0.297 nan 8.230 nan 0.000 0.432 16 E N -0.648 119.543 120.200 -0.016 0.000 2.085 16 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 16 E C 2.330 178.903 176.600 -0.045 0.000 0.994 16 E CA 1.516 57.903 56.400 -0.021 0.000 0.801 16 E CB -0.267 29.430 29.700 -0.005 0.000 0.743 16 E HN 0.348 nan 8.360 nan 0.000 0.453 17 M N -0.504 119.061 119.600 -0.057 0.000 2.108 17 M HA -0.179 4.301 4.480 -0.000 0.000 0.261 17 M C 1.855 178.094 176.300 -0.103 0.000 1.066 17 M CA 1.945 57.207 55.300 -0.063 0.000 1.107 17 M CB -0.147 32.410 32.600 -0.071 0.000 1.356 17 M HN 0.137 nan 8.290 nan 0.000 0.406 18 T N -0.822 113.618 114.554 -0.189 0.000 2.821 18 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 18 T C 1.646 176.286 174.700 -0.101 0.000 1.046 18 T CA 1.398 63.363 62.100 -0.225 0.000 1.139 18 T CB -0.296 68.284 68.868 -0.481 0.000 0.871 18 T HN 0.368 nan 8.240 nan 0.000 0.454 19 R N 0.811 121.272 120.500 -0.065 0.000 2.105 19 R HA 0.059 4.399 4.340 -0.000 0.000 0.239 19 R C 2.019 178.308 176.300 -0.018 0.000 1.135 19 R CA 1.196 57.281 56.100 -0.026 0.000 0.967 19 R CB -0.512 29.777 30.300 -0.020 0.000 0.861 19 R HN 0.353 nan 8.270 nan 0.000 0.442 20 L N -0.550 120.660 121.223 -0.022 0.000 2.552 20 L HA 0.184 4.524 4.340 -0.000 0.000 0.227 20 L C 0.962 177.867 176.870 0.057 0.000 1.146 20 L CA 0.536 55.384 54.840 0.012 0.000 0.858 20 L CB 0.002 42.060 42.059 -0.002 0.000 0.969 20 L HN 0.637 nan 8.230 nan 0.000 0.451 21 G N 0.392 109.202 108.800 0.015 0.000 2.198 21 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 21 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 21 G C 0.546 175.452 174.900 0.010 0.000 1.042 21 G CA 0.243 45.349 45.100 0.011 0.000 0.791 21 G HN 0.366 nan 8.290 nan 0.000 0.502 22 L N -1.160 120.063 121.223 -0.001 0.000 2.616 22 L HA 0.323 4.663 4.340 -0.000 0.000 0.229 22 L C 1.209 178.046 176.870 -0.055 0.000 1.110 22 L CA 0.271 55.105 54.840 -0.011 0.000 0.884 22 L CB 0.313 42.380 42.059 0.013 0.000 1.115 22 L HN 0.191 nan 8.230 nan 0.000 0.481 23 N N 0.902 119.550 118.700 -0.086 0.000 2.886 23 N HA 0.095 4.835 4.740 -0.000 0.000 0.285 23 N C -0.668 174.774 175.510 -0.113 0.000 1.706 23 N CA -0.131 52.841 53.050 -0.129 0.000 0.904 23 N CB 0.505 38.880 38.487 -0.188 0.000 1.224 23 N HN 0.027 nan 8.380 nan 0.000 0.488 24 Q N 0.222 119.978 119.800 -0.073 0.000 2.307 24 Q HA 0.353 4.693 4.340 -0.000 0.000 0.259 24 Q C 0.547 176.523 176.000 -0.040 0.000 0.998 24 Q CA 0.138 55.914 55.803 -0.046 0.000 0.923 24 Q CB 1.003 29.721 28.738 -0.034 0.000 1.196 24 Q HN 0.716 nan 8.270 nan 0.000 0.416 25 G N 2.726 111.510 108.800 -0.027 0.000 2.132 25 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.228 25 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.228 25 G C 0.319 175.195 174.900 -0.040 0.000 1.000 25 G CA 0.428 45.517 45.100 -0.019 0.000 0.693 25 G HN 1.039 nan 8.290 nan 0.000 0.515 26 T N -4.257 110.270 114.554 -0.045 0.000 3.290 26 T HA 0.035 4.385 4.350 -0.000 0.000 0.422 26 T C 1.243 175.886 174.700 -0.095 0.000 0.771 26 T CA 1.851 63.925 62.100 -0.043 0.000 2.100 26 T CB -1.556 67.354 68.868 0.071 0.000 1.676 26 T HN 2.213 nan 8.240 nan 0.000 0.613 27 A N 0.851 123.543 122.820 -0.213 0.000 2.390 27 A HA 0.686 5.006 4.320 -0.000 0.000 0.232 27 A C 1.513 178.924 177.584 -0.288 0.000 1.233 27 A CA 0.351 52.166 52.037 -0.370 0.000 0.907 27 A CB 0.120 18.571 19.000 -0.915 0.000 0.967 27 A HN 1.400 nan 8.150 nan 0.000 0.512 28 G N 0.657 109.350 108.800 -0.179 0.000 2.569 28 G HA2 0.421 4.381 3.960 -0.000 0.000 0.249 28 G HA3 0.421 4.381 3.960 -0.000 0.000 0.249 28 G C -0.492 174.449 174.900 0.068 0.000 1.216 28 G CA -0.082 44.976 45.100 -0.070 0.000 0.845 28 G HN 0.660 nan 8.290 nan 0.000 0.568 29 N N -1.598 117.218 118.700 0.194 0.000 2.308 29 N HA 0.529 5.268 4.740 -0.000 0.000 0.283 29 N C -1.408 174.282 175.510 0.300 0.000 1.105 29 N CA -0.812 52.361 53.050 0.205 0.000 0.840 29 N CB 2.508 41.106 38.487 0.185 0.000 1.633 29 N HN 0.390 nan 8.380 nan 0.000 0.476 30 V N 0.259 120.291 119.914 0.196 0.000 2.789 30 V HA 0.873 4.993 4.120 -0.000 0.000 0.311 30 V C -0.500 175.700 176.094 0.177 0.000 1.073 30 V CA -0.593 61.847 62.300 0.234 0.000 0.921 30 V CB 1.646 33.559 31.823 0.150 0.000 1.009 30 V HN 1.028 nan 8.190 nan 0.000 0.426 31 S N 2.558 118.433 115.700 0.290 0.000 2.651 31 S HA 0.959 5.429 4.470 -0.000 0.000 0.279 31 S C -0.878 173.927 174.600 0.342 0.000 1.148 31 S CA -0.639 57.730 58.200 0.282 0.000 0.837 31 S CB 2.095 65.524 63.200 0.381 0.000 1.138 31 S HN 1.545 nan 8.310 nan 0.000 0.478 32 V N -1.579 118.494 119.914 0.266 0.000 3.007 32 V HA 0.695 4.815 4.120 -0.000 0.000 0.311 32 V C -0.360 175.757 176.094 0.038 0.000 1.120 32 V CA -1.259 61.169 62.300 0.214 0.000 0.980 32 V CB 1.725 33.626 31.823 0.130 0.000 1.033 32 V HN 1.169 nan 8.190 nan 0.000 0.429 33 R N 1.754 122.184 120.500 -0.118 0.000 2.347 33 R HA 0.406 4.746 4.340 -0.000 0.000 0.304 33 R C -1.882 174.452 176.300 0.057 0.000 1.072 33 R CA -0.231 55.679 56.100 -0.316 0.000 0.980 33 R CB 0.479 30.560 30.300 -0.365 0.000 0.986 33 R HN 0.891 nan 8.270 nan 0.000 0.448 34 Y N 4.501 124.764 120.300 -0.061 0.000 2.362 34 Y HA 0.125 4.675 4.550 0.000 0.000 0.326 34 Y C -0.118 175.855 175.900 0.122 0.000 1.083 34 Y CA -0.356 57.776 58.100 0.054 0.000 1.073 34 Y CB 1.032 39.578 38.460 0.143 0.000 1.211 34 Y HN 0.978 nan 8.280 nan 0.000 0.433 35 Q N 1.480 121.025 119.800 -0.425 0.000 1.802 35 Q HA -0.320 4.020 4.340 -0.000 0.000 0.387 35 Q C 0.352 176.314 176.000 -0.063 0.000 0.822 35 Q CA 1.989 57.598 55.803 -0.324 0.000 0.840 35 Q CB -0.813 27.643 28.738 -0.470 0.000 3.553 35 Q HN 0.900 nan 8.270 nan 0.000 0.735 36 D N 0.596 121.026 120.400 0.050 0.000 2.328 36 D HA 0.156 4.796 4.640 -0.000 0.000 0.221 36 D C 0.840 177.186 176.300 0.076 0.000 1.072 36 D CA 1.181 55.221 54.000 0.066 0.000 0.850 36 D CB 0.514 41.357 40.800 0.073 0.000 0.922 36 D HN 0.427 nan 8.370 nan 0.000 0.516 37 G N 0.529 109.399 108.800 0.116 0.000 3.495 37 G HA2 0.553 4.513 3.960 -0.000 0.000 0.178 37 G HA3 0.553 4.513 3.960 -0.000 0.000 0.178 37 G C -0.492 174.387 174.900 -0.035 0.000 1.262 37 G CA -0.081 44.993 45.100 -0.045 0.000 1.096 37 G HN 0.292 nan 8.290 nan 0.000 0.727 38 M N -0.659 118.891 119.600 -0.083 0.000 2.603 38 M HA 0.675 5.155 4.480 -0.000 0.000 0.275 38 M C -2.138 174.225 176.300 0.105 0.000 1.226 38 M CA -0.749 54.573 55.300 0.037 0.000 0.870 38 M CB 2.042 34.662 32.600 0.033 0.000 1.716 38 M HN 0.252 nan 8.290 nan 0.000 0.482 39 L N 2.506 123.826 121.223 0.161 0.000 2.295 39 L HA 0.735 5.075 4.340 -0.000 0.000 0.285 39 L C -0.836 176.072 176.870 0.064 0.000 1.035 39 L CA -0.612 54.295 54.840 0.111 0.000 0.806 39 L CB 1.775 43.845 42.059 0.018 0.000 1.214 39 L HN 0.701 nan 8.230 nan 0.000 0.426 40 I N 1.178 121.761 120.570 0.021 0.000 2.934 40 I HA 0.394 4.563 4.170 -0.000 0.000 0.306 40 I C 0.196 176.304 176.117 -0.016 0.000 1.110 40 I CA -0.372 60.918 61.300 -0.016 0.000 1.019 40 I CB 2.628 40.575 38.000 -0.088 0.000 1.227 40 I HN 0.673 nan 8.210 nan 0.000 0.434 41 T N 3.637 118.182 114.554 -0.015 0.000 2.903 41 T HA 0.329 4.679 4.350 -0.000 0.000 0.314 41 T C -2.486 172.205 174.700 -0.015 0.000 1.078 41 T CA -0.922 61.182 62.100 0.006 0.000 1.114 41 T CB 0.384 69.266 68.868 0.025 0.000 0.987 41 T HN 0.347 nan 8.240 nan 0.000 0.548 42 P HA 0.282 nan 4.420 nan 0.000 0.278 42 P C -0.233 177.053 177.300 -0.023 0.000 1.266 42 P CA -0.486 62.599 63.100 -0.024 0.000 0.807 42 P CB 0.726 32.420 31.700 -0.010 0.000 1.094 43 T N -0.882 113.655 114.554 -0.029 0.000 2.909 43 T HA 0.549 4.898 4.350 -0.000 0.000 0.286 43 T C 0.668 175.352 174.700 -0.027 0.000 1.002 43 T CA 1.075 63.165 62.100 -0.016 0.000 1.074 43 T CB -0.094 68.775 68.868 0.001 0.000 0.984 43 T HN 0.790 nan 8.240 nan 0.000 0.495 44 G N 3.679 112.465 108.800 -0.024 0.000 3.185 44 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.242 44 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.242 44 G C -0.061 174.808 174.900 -0.052 0.000 1.754 44 G CA -0.375 44.705 45.100 -0.033 0.000 1.225 44 G HN 0.974 nan 8.290 nan 0.000 0.539 45 I N 4.556 125.071 120.570 -0.092 0.000 3.435 45 I HA 0.002 4.172 4.170 -0.000 0.000 0.354 45 I C -1.302 174.754 176.117 -0.102 0.000 1.211 45 I CA 0.028 61.240 61.300 -0.146 0.000 1.512 45 I CB -0.376 37.453 38.000 -0.284 0.000 1.295 45 I HN 0.292 nan 8.210 nan 0.000 0.472 46 P HA -0.058 nan 4.420 nan 0.000 0.271 46 P C 0.462 177.701 177.300 -0.103 0.000 1.216 46 P CA -0.149 62.906 63.100 -0.075 0.000 0.776 46 P CB 0.400 32.023 31.700 -0.128 0.000 0.881 47 Y N 2.730 123.001 120.300 -0.047 0.000 2.132 47 Y HA -0.292 4.258 4.550 0.000 0.000 0.280 47 Y C 1.851 177.736 175.900 -0.024 0.000 1.193 47 Y CA 2.114 60.195 58.100 -0.032 0.000 1.157 47 Y CB -1.158 37.290 38.460 -0.019 0.000 0.966 47 Y HN 0.416 nan 8.280 nan 0.000 0.511 48 E N 1.356 121.088 120.200 -0.780 0.000 2.347 48 E HA -0.141 4.209 4.350 -0.000 0.000 0.196 48 E C 1.091 177.561 176.600 -0.217 0.000 1.008 48 E CA 1.023 57.123 56.400 -0.500 0.000 0.852 48 E CB -0.310 29.014 29.700 -0.627 0.000 0.783 48 E HN 0.631 nan 8.360 nan 0.000 0.505 49 K N 0.658 120.946 120.400 -0.186 0.000 2.374 49 K HA 0.251 4.571 4.320 -0.000 0.000 0.196 49 K C 0.725 177.293 176.600 -0.054 0.000 1.023 49 K CA -0.207 56.016 56.287 -0.106 0.000 1.103 49 K CB 0.531 32.953 32.500 -0.131 0.000 0.848 49 K HN 0.181 nan 8.250 nan 0.000 0.528 50 L N 2.769 123.968 121.223 -0.040 0.000 2.455 50 L HA 0.011 4.351 4.340 -0.000 0.000 0.272 50 L C 0.704 177.705 176.870 0.217 0.000 1.174 50 L CA 0.461 55.345 54.840 0.073 0.000 0.869 50 L CB 0.464 42.567 42.059 0.073 0.000 1.130 50 L HN 0.182 nan 8.230 nan 0.000 0.474 51 T N -1.436 113.401 114.554 0.472 0.000 2.916 51 T HA 0.317 4.667 4.350 -0.000 0.000 0.292 51 T C 0.683 175.418 174.700 0.059 0.000 1.064 51 T CA -0.900 61.294 62.100 0.157 0.000 1.011 51 T CB 1.822 70.691 68.868 0.003 0.000 1.152 51 T HN 0.471 nan 8.240 nan 0.000 0.510 52 E N 1.067 121.262 120.200 -0.008 0.000 2.114 52 E HA -0.114 4.235 4.350 -0.000 0.000 0.199 52 E C 2.189 178.750 176.600 -0.064 0.000 1.008 52 E CA 1.959 58.343 56.400 -0.026 0.000 0.810 52 E CB -0.647 29.031 29.700 -0.037 0.000 0.739 52 E HN 0.620 nan 8.360 nan 0.000 0.456 53 S N -0.307 115.304 115.700 -0.149 0.000 2.469 53 S HA -0.125 4.345 4.470 -0.000 0.000 0.238 53 S C 1.354 175.834 174.600 -0.201 0.000 0.998 53 S CA 0.918 59.005 58.200 -0.187 0.000 0.957 53 S CB -0.353 62.709 63.200 -0.230 0.000 0.764 53 S HN 0.433 nan 8.310 nan 0.000 0.514 54 H N 0.388 119.455 119.070 -0.006 0.000 2.470 54 H HA 0.134 4.689 4.556 -0.000 0.000 0.289 54 H C 0.389 175.713 175.328 -0.006 0.000 1.033 54 H CA 0.081 56.125 56.048 -0.006 0.000 1.331 54 H CB 0.053 29.812 29.762 -0.005 0.000 1.414 54 H HN 0.247 nan 8.280 nan 0.000 0.545 55 I N 2.412 123.038 120.570 0.093 0.000 2.683 55 I HA -0.080 4.090 4.170 -0.000 0.000 0.286 55 I C 0.340 176.485 176.117 0.047 0.000 1.175 55 I CA 0.246 61.579 61.300 0.054 0.000 1.429 55 I CB 0.017 38.032 38.000 0.025 0.000 1.371 55 I HN -0.074 nan 8.210 nan 0.000 0.569 56 V N 7.439 127.375 119.914 0.036 0.000 2.539 56 V HA 0.292 4.412 4.120 -0.000 0.000 0.292 56 V C -0.149 176.000 176.094 0.091 0.000 1.045 56 V CA -0.726 61.597 62.300 0.040 0.000 0.945 56 V CB 1.595 33.391 31.823 -0.045 0.000 0.993 56 V HN 0.504 nan 8.190 nan 0.000 0.464 57 F N 5.429 125.377 119.950 -0.003 0.000 2.415 57 F HA 0.688 5.215 4.527 -0.000 0.000 0.348 57 F C -0.315 175.485 175.800 -0.001 0.000 1.119 57 F CA -0.780 57.233 58.000 0.022 0.000 1.069 57 F CB 0.752 39.788 39.000 0.060 0.000 1.124 57 F HN 0.311 nan 8.300 nan 0.000 0.472 58 I N 6.282 126.298 120.570 -0.925 0.000 2.418 58 I HA 0.213 4.383 4.170 -0.000 0.000 0.287 58 I C -0.709 174.780 176.117 -1.047 0.000 1.008 58 I CA -0.983 59.858 61.300 -0.764 0.000 1.104 58 I CB 1.516 39.229 38.000 -0.478 0.000 1.264 58 I HN 0.598 nan 8.210 nan 0.000 0.438 59 D N 4.531 124.490 120.400 -0.735 0.000 2.447 59 D HA 0.116 4.756 4.640 -0.000 0.000 0.265 59 D C 1.428 177.622 176.300 -0.177 0.000 1.250 59 D CA -0.434 53.324 54.000 -0.404 0.000 1.046 59 D CB 0.530 41.312 40.800 -0.029 0.000 1.095 59 D HN 0.560 nan 8.370 nan 0.000 0.555 60 G N -1.176 107.601 108.800 -0.038 0.000 2.509 60 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 60 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 60 G C 1.013 175.933 174.900 0.033 0.000 1.124 60 G CA 0.177 45.286 45.100 0.015 0.000 0.776 60 G HN 0.454 nan 8.290 nan 0.000 0.547 61 N N 0.196 118.900 118.700 0.007 0.000 2.280 61 N HA 0.108 4.848 4.740 -0.000 0.000 0.192 61 N C 1.628 177.153 175.510 0.026 0.000 1.109 61 N CA 0.836 53.900 53.050 0.023 0.000 0.855 61 N CB 0.602 39.093 38.487 0.006 0.000 0.974 61 N HN 0.366 nan 8.380 nan 0.000 0.482 62 G N 1.198 109.978 108.800 -0.034 0.000 2.141 62 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.242 62 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.242 62 G C 0.095 174.796 174.900 -0.332 0.000 0.982 62 G CA -0.089 44.923 45.100 -0.147 0.000 0.662 62 G HN 0.340 nan 8.290 nan 0.000 0.527 63 K N 1.108 121.363 120.400 -0.242 0.000 2.285 63 K HA 0.467 4.787 4.320 -0.000 0.000 0.286 63 K C 0.822 177.240 176.600 -0.303 0.000 1.072 63 K CA -0.581 55.548 56.287 -0.264 0.000 0.913 63 K CB 0.126 32.531 32.500 -0.159 0.000 1.067 63 K HN 0.650 nan 8.250 nan 0.000 0.479 64 H N 0.908 119.795 119.070 -0.306 0.000 2.488 64 H HA 0.239 4.795 4.556 -0.000 0.000 0.347 64 H C -0.658 174.603 175.328 -0.112 0.000 1.174 64 H CA -0.866 55.017 56.048 -0.275 0.000 1.307 64 H CB 0.637 30.182 29.762 -0.362 0.000 1.517 64 H HN 0.478 nan 8.280 nan 0.000 0.554 65 E N 0.982 121.285 120.200 0.171 0.000 2.529 65 E HA -0.111 4.239 4.350 -0.000 0.000 0.259 65 E C 0.048 176.761 176.600 0.189 0.000 0.966 65 E CA 0.036 56.536 56.400 0.166 0.000 0.937 65 E CB 0.440 30.243 29.700 0.172 0.000 0.923 65 E HN 0.583 nan 8.360 nan 0.000 0.468 66 E N 2.462 122.708 120.200 0.077 0.000 2.414 66 E HA -0.036 4.314 4.350 -0.000 0.000 0.263 66 E C 0.515 177.167 176.600 0.087 0.000 1.000 66 E CA 1.022 57.460 56.400 0.064 0.000 0.914 66 E CB 0.590 30.302 29.700 0.019 0.000 0.948 66 E HN 0.812 nan 8.360 nan 0.000 0.444 67 G N 3.755 112.612 108.800 0.095 0.000 2.143 67 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.249 67 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.249 67 G C 0.024 174.960 174.900 0.060 0.000 0.981 67 G CA 0.658 45.798 45.100 0.066 0.000 0.665 67 G HN 0.498 nan 8.290 nan 0.000 0.528 68 K N -0.775 119.666 120.400 0.068 0.000 2.443 68 K HA 0.753 5.073 4.320 -0.000 0.000 0.251 68 K C -1.002 175.512 176.600 -0.143 0.000 0.972 68 K CA -1.052 55.234 56.287 -0.001 0.000 0.833 68 K CB 2.013 34.523 32.500 0.016 0.000 1.317 68 K HN -0.016 nan 8.250 nan 0.000 0.441 69 L N 4.114 125.243 121.223 -0.157 0.000 2.345 69 L HA 0.443 4.783 4.340 -0.000 0.000 0.274 69 L C -2.450 174.292 176.870 -0.213 0.000 0.999 69 L CA -2.129 52.567 54.840 -0.241 0.000 0.849 69 L CB 1.325 43.322 42.059 -0.104 0.000 1.220 69 L HN 0.510 nan 8.230 nan 0.000 0.422 70 P HA 0.041 nan 4.420 nan 0.000 0.272 70 P C -0.026 177.240 177.300 -0.057 0.000 1.240 70 P CA -0.218 62.764 63.100 -0.197 0.000 0.791 70 P CB 0.773 32.278 31.700 -0.326 0.000 0.978 71 S N 0.468 116.160 115.700 -0.014 0.000 2.558 71 S HA -0.033 4.437 4.470 -0.000 0.000 0.287 71 S C 1.642 176.309 174.600 0.111 0.000 1.321 71 S CA 0.309 58.524 58.200 0.024 0.000 1.048 71 S CB -0.343 62.842 63.200 -0.026 0.000 0.844 71 S HN 0.514 nan 8.310 nan 0.000 0.512 72 S N 3.021 118.777 115.700 0.092 0.000 2.469 72 S HA -0.043 4.427 4.470 -0.000 0.000 0.238 72 S C 1.027 175.642 174.600 0.025 0.000 0.998 72 S CA 0.471 58.751 58.200 0.133 0.000 0.957 72 S CB -0.190 63.105 63.200 0.157 0.000 0.764 72 S HN 0.768 nan 8.310 nan 0.000 0.514 73 Q N 0.702 120.436 119.800 -0.111 0.000 2.212 73 Q HA 0.153 4.493 4.340 -0.000 0.000 0.213 73 Q C 1.346 177.027 176.000 -0.533 0.000 0.874 73 Q CA -0.087 55.411 55.803 -0.508 0.000 0.965 73 Q CB -0.589 27.737 28.738 -0.687 0.000 1.074 73 Q HN 0.942 nan 8.270 nan 0.000 0.473 74 W N 0.637 121.783 121.300 -0.257 0.000 2.342 74 W HA -0.175 4.485 4.660 -0.000 0.000 0.297 74 W C 0.915 177.383 176.519 -0.084 0.000 1.213 74 W CA 0.562 57.800 57.345 -0.178 0.000 1.251 74 W CB -0.767 28.615 29.460 -0.130 0.000 1.136 74 W HN 0.138 nan 8.180 nan 0.000 0.526 75 R N 0.858 120.783 120.500 -0.959 0.000 2.105 75 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 75 R C 2.240 178.404 176.300 -0.228 0.000 1.135 75 R CA 2.446 58.082 56.100 -0.774 0.000 0.967 75 R CB -1.007 28.735 30.300 -0.931 0.000 0.861 75 R HN 0.419 nan 8.270 nan 0.000 0.442 76 F N -1.368 118.489 119.950 -0.155 0.000 2.710 76 F HA 0.123 4.650 4.527 -0.000 0.000 0.298 76 F C 1.661 177.379 175.800 -0.136 0.000 1.137 76 F CA 0.271 58.183 58.000 -0.146 0.000 1.444 76 F CB -0.783 38.101 39.000 -0.194 0.000 1.111 76 F HN -0.041 nan 8.300 nan 0.000 0.580 77 H N -0.285 118.847 119.070 0.103 0.000 2.326 77 H HA -0.104 4.452 4.556 -0.000 0.000 0.301 77 H C 1.983 177.352 175.328 0.067 0.000 1.081 77 H CA 1.967 58.059 56.048 0.073 0.000 1.334 77 H CB -0.175 29.671 29.762 0.141 0.000 1.385 77 H HN 0.297 nan 8.280 nan 0.000 0.504 78 M N 1.050 120.849 119.600 0.333 0.000 2.149 78 M HA -0.096 4.384 4.480 -0.000 0.000 0.261 78 M C 2.435 178.849 176.300 0.190 0.000 1.064 78 M CA 1.470 56.970 55.300 0.332 0.000 1.102 78 M CB -0.387 32.413 32.600 0.333 0.000 1.369 78 M HN 0.232 nan 8.290 nan 0.000 0.408 79 A N -0.835 122.044 122.820 0.098 0.000 1.969 79 A HA 0.111 4.431 4.320 -0.000 0.000 0.218 79 A C 2.310 179.900 177.584 0.010 0.000 1.169 79 A CA 1.699 53.764 52.037 0.048 0.000 0.635 79 A CB -1.178 17.836 19.000 0.022 0.000 0.810 79 A HN 0.572 nan 8.150 nan 0.000 0.445 80 A N -1.115 121.668 122.820 -0.061 0.000 1.898 80 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 80 A C 2.055 179.572 177.584 -0.112 0.000 1.181 80 A CA 1.505 53.449 52.037 -0.155 0.000 0.620 80 A CB -0.785 18.025 19.000 -0.317 0.000 0.819 80 A HN 0.531 nan 8.150 nan 0.000 0.442 81 Y N 0.228 120.580 120.300 0.087 0.000 2.181 81 Y HA -0.190 4.360 4.550 -0.000 0.000 0.288 81 Y C 2.670 178.610 175.900 0.067 0.000 1.146 81 Y CA 1.611 59.762 58.100 0.086 0.000 1.164 81 Y CB -0.644 37.880 38.460 0.107 0.000 0.982 81 Y HN 0.427 nan 8.280 nan 0.000 0.515 82 Q N -1.366 118.558 119.800 0.207 0.000 2.230 82 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 82 Q C 2.444 178.495 176.000 0.086 0.000 0.963 82 Q CA 1.398 57.279 55.803 0.130 0.000 0.866 82 Q CB -0.164 28.637 28.738 0.104 0.000 0.931 82 Q HN 0.321 nan 8.270 nan 0.000 0.452 83 S N -0.115 115.623 115.700 0.064 0.000 2.458 83 S HA 0.066 4.536 4.470 -0.000 0.000 0.223 83 S C 0.448 175.073 174.600 0.041 0.000 1.019 83 S CA 0.065 58.287 58.200 0.037 0.000 0.937 83 S CB 0.314 63.520 63.200 0.009 0.000 0.788 83 S HN 0.141 nan 8.310 nan 0.000 0.511 84 R N 0.949 121.484 120.500 0.057 0.000 2.487 84 R HA 0.300 4.640 4.340 -0.000 0.000 0.288 84 R C -2.531 173.834 176.300 0.108 0.000 1.394 84 R CA -1.748 54.391 56.100 0.064 0.000 1.155 84 R CB 1.524 31.851 30.300 0.044 0.000 1.156 84 R HN 0.176 nan 8.270 nan 0.000 0.553 85 P HA -0.196 nan 4.420 nan 0.000 0.218 85 P C 0.688 178.051 177.300 0.105 0.000 1.148 85 P CA 1.184 64.345 63.100 0.101 0.000 0.822 85 P CB 0.232 31.975 31.700 0.071 0.000 0.784 86 D N -0.429 120.026 120.400 0.091 0.000 2.348 86 D HA -0.025 4.615 4.640 -0.000 0.000 0.216 86 D C 0.655 177.026 176.300 0.119 0.000 0.970 86 D CA 0.202 54.256 54.000 0.090 0.000 0.889 86 D CB -0.698 40.145 40.800 0.071 0.000 0.912 86 D HN 0.054 nan 8.370 nan 0.000 0.524 87 A N 0.547 123.461 122.820 0.156 0.000 2.409 87 A HA 0.280 4.600 4.320 -0.000 0.000 0.262 87 A C 0.662 178.437 177.584 0.318 0.000 1.113 87 A CA -0.536 51.622 52.037 0.202 0.000 0.790 87 A CB 0.356 19.449 19.000 0.155 0.000 1.046 87 A HN 0.088 nan 8.150 nan 0.000 0.496 88 N N 0.256 119.126 118.700 0.284 0.000 2.166 88 N HA 0.318 5.058 4.740 -0.000 0.000 0.213 88 N C -0.280 175.437 175.510 0.346 0.000 1.222 88 N CA 0.846 54.055 53.050 0.265 0.000 0.900 88 N CB 1.062 39.636 38.487 0.145 0.000 1.055 88 N HN 0.799 nan 8.380 nan 0.000 0.515 89 A N 0.319 123.360 122.820 0.367 0.000 2.547 89 A HA 0.682 5.001 4.320 -0.000 0.000 0.297 89 A C -1.235 176.488 177.584 0.232 0.000 1.056 89 A CA -0.437 51.796 52.037 0.327 0.000 0.688 89 A CB 1.571 20.696 19.000 0.208 0.000 1.282 89 A HN -0.138 nan 8.150 nan 0.000 0.400 90 V N 1.675 121.729 119.914 0.233 0.000 2.656 90 V HA 0.624 4.744 4.120 -0.000 0.000 0.307 90 V C -0.619 175.575 176.094 0.168 0.000 1.051 90 V CA -0.601 61.751 62.300 0.087 0.000 0.893 90 V CB 1.801 33.567 31.823 -0.096 0.000 0.999 90 V HN 0.755 nan 8.190 nan 0.000 0.426 91 V N 3.604 123.584 119.914 0.109 0.000 2.540 91 V HA 0.527 4.647 4.120 -0.000 0.000 0.302 91 V C -0.923 175.264 176.094 0.154 0.000 1.035 91 V CA -0.575 61.814 62.300 0.149 0.000 0.873 91 V CB 1.841 33.723 31.823 0.098 0.000 0.992 91 V HN 0.993 nan 8.190 nan 0.000 0.428 92 H N 4.744 123.886 119.070 0.120 0.000 2.538 92 H HA 0.783 5.339 4.556 -0.000 0.000 0.353 92 H C -0.513 174.888 175.328 0.121 0.000 1.109 92 H CA -0.593 55.526 56.048 0.119 0.000 1.192 92 H CB 1.589 31.517 29.762 0.277 0.000 1.555 92 H HN 0.849 nan 8.280 nan 0.000 0.518 93 N N 1.043 119.439 118.700 -0.507 0.000 3.106 93 N HA 0.167 4.907 4.740 -0.000 0.000 0.253 93 N C -1.498 173.891 175.510 -0.202 0.000 1.506 93 N CA -0.841 51.991 53.050 -0.364 0.000 0.876 93 N CB 1.013 39.410 38.487 -0.150 0.000 1.452 93 N HN 0.721 nan 8.380 nan 0.000 0.542 94 H N -0.943 118.002 119.070 -0.208 0.000 2.534 94 H HA 0.581 5.137 4.556 -0.000 0.000 0.250 94 H C -0.357 174.925 175.328 -0.077 0.000 1.256 94 H CA -0.902 55.091 56.048 -0.091 0.000 1.000 94 H CB 0.553 30.302 29.762 -0.022 0.000 1.801 94 H HN 0.725 nan 8.280 nan 0.000 0.569 95 A N 1.390 124.223 122.820 0.022 0.000 2.546 95 A HA 0.038 4.358 4.320 -0.000 0.000 0.243 95 A C 1.850 179.414 177.584 -0.033 0.000 1.063 95 A CA 0.202 52.232 52.037 -0.012 0.000 0.757 95 A CB 0.137 19.126 19.000 -0.018 0.000 0.991 95 A HN 0.499 nan 8.150 nan 0.000 0.503 96 V N 1.203 121.057 119.914 -0.099 0.000 2.332 96 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 96 V C 1.801 177.750 176.094 -0.242 0.000 1.055 96 V CA 2.586 64.766 62.300 -0.200 0.000 1.038 96 V CB -1.718 29.907 31.823 -0.330 0.000 0.651 96 V HN 0.956 nan 8.190 nan 0.000 0.450 97 H N -0.560 118.487 119.070 -0.038 0.000 2.326 97 H HA -0.040 4.516 4.556 0.000 0.000 0.301 97 H C 2.499 177.805 175.328 -0.036 0.000 1.081 97 H CA 2.072 58.095 56.048 -0.042 0.000 1.334 97 H CB -0.795 28.934 29.762 -0.055 0.000 1.385 97 H HN 0.459 nan 8.280 nan 0.000 0.504 98 C N 0.408 119.746 119.300 0.063 0.000 2.385 98 C HA -0.207 4.253 4.460 -0.000 0.000 0.275 98 C C 2.810 177.798 174.990 -0.003 0.000 1.207 98 C CA 1.887 60.913 59.018 0.013 0.000 1.760 98 C CB -0.879 26.852 27.740 -0.014 0.000 2.051 98 C HN 0.663 nan 8.230 nan 0.000 0.467 99 T N 0.779 115.324 114.554 -0.014 0.000 2.821 99 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 99 T C 2.064 176.741 174.700 -0.037 0.000 1.046 99 T CA 1.452 63.538 62.100 -0.023 0.000 1.139 99 T CB -0.365 68.491 68.868 -0.021 0.000 0.871 99 T HN 0.653 nan 8.240 nan 0.000 0.454 100 A N 1.043 123.840 122.820 -0.039 0.000 1.930 100 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 100 A C 2.540 180.103 177.584 -0.035 0.000 1.175 100 A CA 1.091 53.103 52.037 -0.042 0.000 0.627 100 A CB -0.867 18.109 19.000 -0.042 0.000 0.815 100 A HN 0.362 nan 8.150 nan 0.000 0.443 101 V N 0.876 120.789 119.914 -0.002 0.000 2.427 101 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 101 V C 2.960 179.039 176.094 -0.026 0.000 1.051 101 V CA 2.191 64.501 62.300 0.017 0.000 1.048 101 V CB -0.869 31.010 31.823 0.093 0.000 0.666 101 V HN 0.816 nan 8.190 nan 0.000 0.456 102 S N 0.200 115.872 115.700 -0.047 0.000 2.399 102 S HA -0.153 4.317 4.470 -0.000 0.000 0.231 102 S C 1.935 176.418 174.600 -0.194 0.000 1.022 102 S CA 1.564 59.713 58.200 -0.086 0.000 0.983 102 S CB -0.619 62.549 63.200 -0.052 0.000 0.803 102 S HN 0.553 nan 8.310 nan 0.000 0.480 103 I N 1.091 121.536 120.570 -0.208 0.000 2.315 103 I HA -0.063 4.107 4.170 -0.000 0.000 0.248 103 I C 2.208 178.169 176.117 -0.260 0.000 1.117 103 I CA 1.035 62.135 61.300 -0.333 0.000 1.404 103 I CB -0.283 37.632 38.000 -0.142 0.000 1.071 103 I HN 0.292 nan 8.210 nan 0.000 0.419 104 L N 0.233 121.371 121.223 -0.140 0.000 2.376 104 L HA -0.077 4.263 4.340 -0.000 0.000 0.219 104 L C 0.576 177.397 176.870 -0.082 0.000 1.133 104 L CA 0.313 55.099 54.840 -0.091 0.000 0.816 104 L CB -0.592 41.430 42.059 -0.060 0.000 0.933 104 L HN 0.417 nan 8.230 nan 0.000 0.449 105 N N 1.200 119.836 118.700 -0.107 0.000 2.727 105 N HA -0.193 4.547 4.740 -0.000 0.000 0.251 105 N C -0.427 175.063 175.510 -0.033 0.000 1.040 105 N CA 0.488 53.488 53.050 -0.083 0.000 0.712 105 N CB -0.390 38.047 38.487 -0.083 0.000 0.912 105 N HN 0.239 nan 8.380 nan 0.000 0.545 106 R N -0.040 120.457 120.500 -0.005 0.000 2.664 106 R HA 0.509 4.849 4.340 -0.000 0.000 0.286 106 R C 0.188 176.503 176.300 0.026 0.000 0.967 106 R CA -0.419 55.706 56.100 0.041 0.000 0.933 106 R CB 1.475 31.859 30.300 0.140 0.000 1.146 106 R HN 0.420 nan 8.270 nan 0.000 0.468 107 S N 1.669 117.370 115.700 0.001 0.000 2.601 107 S HA 0.402 4.872 4.470 -0.000 0.000 0.271 107 S C 0.546 175.078 174.600 -0.113 0.000 1.305 107 S CA -0.738 57.433 58.200 -0.047 0.000 1.022 107 S CB 0.741 63.905 63.200 -0.059 0.000 0.940 107 S HN 0.437 nan 8.310 nan 0.000 0.525 108 I N 3.642 124.097 120.570 -0.192 0.000 2.312 108 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 108 I C -1.851 174.043 176.117 -0.370 0.000 1.031 108 I CA -2.173 58.865 61.300 -0.438 0.000 1.293 108 I CB 1.012 38.832 38.000 -0.301 0.000 1.403 108 I HN 0.512 nan 8.210 nan 0.000 0.484 109 P HA 0.144 nan 4.420 nan 0.000 0.282 109 P C -0.492 176.682 177.300 -0.209 0.000 1.287 109 P CA -0.654 62.291 63.100 -0.257 0.000 0.792 109 P CB 0.885 32.457 31.700 -0.214 0.000 1.163 110 A N 1.318 124.072 122.820 -0.111 0.000 3.046 110 A HA 0.129 4.449 4.320 -0.000 0.000 0.259 110 A C 1.451 179.013 177.584 -0.036 0.000 1.843 110 A CA -0.334 51.668 52.037 -0.058 0.000 1.451 110 A CB -1.953 17.030 19.000 -0.028 0.000 1.025 110 A HN 0.552 nan 8.150 nan 0.000 0.625 111 I N -2.645 117.897 120.570 -0.048 0.000 3.251 111 I HA 0.151 4.321 4.170 -0.000 0.000 0.277 111 I C 0.685 176.841 176.117 0.065 0.000 1.268 111 I CA 0.501 61.804 61.300 0.006 0.000 1.449 111 I CB -0.097 37.910 38.000 0.012 0.000 1.083 111 I HN 0.523 nan 8.210 nan 0.000 0.464 112 H N 0.741 119.778 119.070 -0.056 0.000 3.046 112 H HA 0.166 4.722 4.556 0.000 0.000 0.363 112 H C -0.084 175.207 175.328 -0.062 0.000 1.203 112 H CA -0.783 55.218 56.048 -0.078 0.000 1.169 112 H CB 1.856 31.514 29.762 -0.172 0.000 1.851 112 H HN 0.083 nan 8.280 nan 0.000 0.546 113 F N 1.917 121.778 119.950 -0.148 0.000 2.365 113 F HA -0.015 4.512 4.527 0.000 0.000 0.300 113 F C 1.585 177.515 175.800 0.217 0.000 1.090 113 F CA 0.352 58.351 58.000 -0.001 0.000 1.408 113 F CB -0.299 38.646 39.000 -0.092 0.000 1.060 113 F HN 0.243 nan 8.300 nan 0.000 0.534 114 M N 0.851 120.399 119.600 -0.087 0.000 2.632 114 M HA -0.062 4.418 4.480 -0.000 0.000 0.256 114 M C 2.207 178.564 176.300 0.095 0.000 1.080 114 M CA 0.634 55.972 55.300 0.063 0.000 1.084 114 M CB -1.244 31.263 32.600 -0.154 0.000 1.439 114 M HN 0.469 nan 8.290 nan 0.000 0.509 115 I N 0.623 121.234 120.570 0.068 0.000 2.399 115 I HA -0.285 3.885 4.170 -0.000 0.000 0.254 115 I C 2.107 178.282 176.117 0.097 0.000 1.146 115 I CA 1.234 62.554 61.300 0.034 0.000 1.412 115 I CB 0.011 38.011 38.000 -0.001 0.000 1.076 115 I HN 0.245 nan 8.210 nan 0.000 0.432 116 A N 0.188 123.125 122.820 0.195 0.000 2.172 116 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 116 A C 2.354 180.178 177.584 0.400 0.000 1.154 116 A CA 1.203 53.392 52.037 0.254 0.000 0.701 116 A CB -0.733 18.364 19.000 0.161 0.000 0.789 116 A HN 0.529 nan 8.150 nan 0.000 0.465 117 A N -0.412 122.632 122.820 0.374 0.000 2.067 117 A HA 0.274 4.594 4.320 -0.000 0.000 0.219 117 A C 2.082 179.771 177.584 0.175 0.000 1.158 117 A CA 1.441 53.646 52.037 0.280 0.000 0.661 117 A CB -0.473 18.649 19.000 0.204 0.000 0.801 117 A HN 1.005 nan 8.150 nan 0.000 0.452 118 A N -2.051 120.831 122.820 0.104 0.000 2.307 118 A HA 0.452 4.772 4.320 -0.000 0.000 0.218 118 A C 1.613 179.237 177.584 0.067 0.000 1.228 118 A CA 1.075 53.146 52.037 0.057 0.000 0.857 118 A CB -0.657 18.343 19.000 0.001 0.000 0.897 118 A HN 1.723 nan 8.150 nan 0.000 0.495 119 G N -2.859 106.003 108.800 0.104 0.000 2.195 119 G HA2 0.132 4.092 3.960 -0.000 0.000 0.224 119 G HA3 0.132 4.092 3.960 -0.000 0.000 0.224 119 G C 0.733 175.672 174.900 0.066 0.000 0.990 119 G CA 0.264 45.419 45.100 0.092 0.000 0.639 119 G HN 1.677 nan 8.290 nan 0.000 0.514 120 G N -0.080 108.751 108.800 0.051 0.000 2.793 120 G HA2 0.545 4.505 3.960 -0.000 0.000 0.248 120 G HA3 0.545 4.505 3.960 -0.000 0.000 0.248 120 G C 0.228 175.139 174.900 0.018 0.000 1.198 120 G CA 0.678 45.795 45.100 0.028 0.000 0.865 120 G HN 0.911 nan 8.290 nan 0.000 0.534 121 N N -0.377 118.322 118.700 -0.002 0.000 2.235 121 N HA 0.231 4.971 4.740 -0.000 0.000 0.209 121 N C 0.216 175.703 175.510 -0.037 0.000 1.122 121 N CA 0.582 53.623 53.050 -0.015 0.000 0.845 121 N CB 0.366 38.842 38.487 -0.019 0.000 1.004 121 N HN 0.736 nan 8.380 nan 0.000 0.499 122 S N -0.837 114.838 115.700 -0.041 0.000 2.643 122 S HA 0.586 5.056 4.470 -0.000 0.000 0.270 122 S C -1.335 173.226 174.600 -0.064 0.000 1.166 122 S CA -1.050 57.109 58.200 -0.070 0.000 0.815 122 S CB 1.229 64.389 63.200 -0.067 0.000 1.139 122 S HN -0.032 nan 8.310 nan 0.000 0.472 123 I N 2.300 122.817 120.570 -0.088 0.000 2.411 123 I HA 0.484 4.654 4.170 -0.000 0.000 0.284 123 I C -2.540 173.532 176.117 -0.076 0.000 1.012 123 I CA -2.237 59.015 61.300 -0.080 0.000 1.119 123 I CB 1.264 39.209 38.000 -0.092 0.000 1.261 123 I HN 0.493 nan 8.210 nan 0.000 0.448 124 P HA 0.140 nan 4.420 nan 0.000 0.276 124 P C -0.623 176.640 177.300 -0.062 0.000 1.261 124 P CA -0.383 62.682 63.100 -0.058 0.000 0.800 124 P CB 1.649 33.319 31.700 -0.051 0.000 1.066 125 C N 1.580 120.844 119.300 -0.059 0.000 2.316 125 C HA 0.724 5.184 4.460 -0.000 0.000 0.324 125 C C 0.296 175.241 174.990 -0.076 0.000 1.226 125 C CA -0.264 58.716 59.018 -0.064 0.000 1.450 125 C CB -0.826 26.882 27.740 -0.053 0.000 2.123 125 C HN 0.661 nan 8.230 nan 0.000 0.454 126 A N 7.914 130.679 122.820 -0.090 0.000 2.354 126 A HA 0.691 5.011 4.320 -0.000 0.000 0.269 126 A C -2.445 175.051 177.584 -0.147 0.000 1.109 126 A CA -0.945 51.023 52.037 -0.115 0.000 0.800 126 A CB 0.104 19.046 19.000 -0.096 0.000 1.045 126 A HN 0.747 nan 8.150 nan 0.000 0.489 127 P HA 0.024 nan 4.420 nan 0.000 0.268 127 P C -0.563 176.639 177.300 -0.164 0.000 1.208 127 P CA 0.230 63.173 63.100 -0.261 0.000 0.777 127 P CB 0.172 31.573 31.700 -0.499 0.000 0.875 128 Y N 1.913 122.172 120.300 -0.068 0.000 2.497 128 Y HA 0.359 4.909 4.550 -0.000 0.000 0.334 128 Y C -0.083 175.870 175.900 0.087 0.000 1.199 128 Y CA 0.356 58.489 58.100 0.055 0.000 1.425 128 Y CB 0.151 38.697 38.460 0.144 0.000 1.291 128 Y HN 0.518 nan 8.280 nan 0.000 0.562 129 A N 3.571 125.919 122.820 -0.787 0.000 2.574 129 A HA 0.488 4.808 4.320 -0.000 0.000 0.297 129 A C -0.602 176.502 177.584 -0.801 0.000 1.062 129 A CA -0.789 50.934 52.037 -0.523 0.000 0.686 129 A CB 0.667 19.620 19.000 -0.079 0.000 1.285 129 A HN 0.665 nan 8.150 nan 0.000 0.403 130 T N 2.464 116.750 114.554 -0.447 0.000 2.933 130 T HA 0.338 4.688 4.350 -0.000 0.000 0.306 130 T C 0.386 174.973 174.700 -0.188 0.000 1.045 130 T CA 0.842 62.786 62.100 -0.260 0.000 1.143 130 T CB -0.689 68.048 68.868 -0.218 0.000 1.003 130 T HN 0.833 nan 8.240 nan 0.000 0.540 131 F N 0.423 120.368 119.950 -0.008 0.000 2.595 131 F HA 0.419 4.946 4.527 -0.000 0.000 0.359 131 F C 1.281 177.087 175.800 0.010 0.000 1.147 131 F CA -0.440 57.611 58.000 0.086 0.000 1.341 131 F CB -0.437 38.652 39.000 0.149 0.000 1.104 131 F HN 0.771 nan 8.300 nan 0.000 0.603 132 G N 1.236 110.082 108.800 0.076 0.000 2.162 132 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 132 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 132 G C 0.151 174.934 174.900 -0.195 0.000 0.976 132 G CA 0.383 45.415 45.100 -0.113 0.000 0.655 132 G HN 1.319 nan 8.290 nan 0.000 0.533 133 T N -3.212 111.243 114.554 -0.165 0.000 2.927 133 T HA 0.714 5.064 4.350 -0.000 0.000 0.281 133 T C 1.172 175.785 174.700 -0.145 0.000 0.998 133 T CA -0.114 61.890 62.100 -0.161 0.000 1.019 133 T CB 2.010 70.787 68.868 -0.153 0.000 1.061 133 T HN 0.032 nan 8.240 nan 0.000 0.518 134 R N 0.194 120.612 120.500 -0.137 0.000 2.096 134 R HA -0.004 4.336 4.340 -0.000 0.000 0.235 134 R C 2.409 178.623 176.300 -0.144 0.000 1.127 134 R CA 1.566 57.588 56.100 -0.129 0.000 0.968 134 R CB -0.720 29.517 30.300 -0.104 0.000 0.861 134 R HN 0.899 nan 8.270 nan 0.000 0.440 135 E N -0.015 120.092 120.200 -0.155 0.000 2.118 135 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 135 E C 1.821 178.263 176.600 -0.264 0.000 0.992 135 E CA 1.041 57.302 56.400 -0.231 0.000 0.804 135 E CB -0.098 29.502 29.700 -0.167 0.000 0.741 135 E HN 0.304 nan 8.360 nan 0.000 0.458 136 L N 0.427 121.581 121.223 -0.116 0.000 2.056 136 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 136 L C 2.424 179.277 176.870 -0.029 0.000 1.078 136 L CA 1.183 56.013 54.840 -0.017 0.000 0.749 136 L CB -0.233 41.857 42.059 0.051 0.000 0.901 136 L HN 0.129 nan 8.230 nan 0.000 0.433 137 S N -0.205 115.471 115.700 -0.039 0.000 2.370 137 S HA -0.250 4.220 4.470 -0.000 0.000 0.226 137 S C 1.669 176.226 174.600 -0.072 0.000 1.033 137 S CA 1.599 59.782 58.200 -0.028 0.000 1.011 137 S CB -0.207 62.956 63.200 -0.062 0.000 0.852 137 S HN 0.473 nan 8.310 nan 0.000 0.457 138 E N 0.142 120.256 120.200 -0.144 0.000 2.051 138 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 138 E C 1.921 178.444 176.600 -0.129 0.000 0.991 138 E CA 1.222 57.523 56.400 -0.164 0.000 0.799 138 E CB -0.182 29.373 29.700 -0.241 0.000 0.748 138 E HN 0.673 nan 8.360 nan 0.000 0.449 139 H N -0.530 118.504 119.070 -0.060 0.000 2.353 139 H HA -0.111 4.445 4.556 -0.000 0.000 0.300 139 H C 2.201 177.474 175.328 -0.092 0.000 1.090 139 H CA 1.152 57.159 56.048 -0.069 0.000 1.327 139 H CB 0.127 29.843 29.762 -0.076 0.000 1.383 139 H HN -0.015 nan 8.280 nan 0.000 0.508 140 V N 0.889 120.798 119.914 -0.007 0.000 2.295 140 V HA -0.293 3.826 4.120 -0.000 0.000 0.246 140 V C 2.646 178.699 176.094 -0.068 0.000 1.049 140 V CA 1.631 63.870 62.300 -0.101 0.000 1.024 140 V CB -0.928 30.781 31.823 -0.189 0.000 0.648 140 V HN 0.575 nan 8.190 nan 0.000 0.447 141 A N -0.194 122.599 122.820 -0.044 0.000 1.883 141 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 141 A C 2.196 179.768 177.584 -0.019 0.000 1.186 141 A CA 2.367 54.386 52.037 -0.030 0.000 0.624 141 A CB -0.638 18.348 19.000 -0.023 0.000 0.822 141 A HN 0.476 nan 8.150 nan 0.000 0.444 142 L N -0.662 120.556 121.223 -0.008 0.000 2.093 142 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 142 L C 2.623 179.491 176.870 -0.005 0.000 1.085 142 L CA 1.999 56.840 54.840 0.003 0.000 0.755 142 L CB -0.470 41.605 42.059 0.025 0.000 0.904 142 L HN 0.324 nan 8.230 nan 0.000 0.435 143 A N -0.787 122.024 122.820 -0.015 0.000 1.968 143 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 143 A C 2.064 179.626 177.584 -0.037 0.000 1.169 143 A CA 1.392 53.410 52.037 -0.031 0.000 0.638 143 A CB -0.697 18.271 19.000 -0.052 0.000 0.812 143 A HN 0.460 nan 8.150 nan 0.000 0.446 144 L N -0.898 120.300 121.223 -0.042 0.000 2.591 144 L HA 0.039 4.379 4.340 -0.000 0.000 0.228 144 L C 2.043 178.904 176.870 -0.016 0.000 1.133 144 L CA 0.128 54.946 54.840 -0.038 0.000 0.880 144 L CB -0.189 41.837 42.059 -0.056 0.000 1.033 144 L HN 0.355 nan 8.230 nan 0.000 0.450 145 K N 1.389 121.783 120.400 -0.010 0.000 2.032 145 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 145 K C 1.254 177.858 176.600 0.006 0.000 1.048 145 K CA 1.769 58.057 56.287 0.001 0.000 0.927 145 K CB -0.002 32.500 32.500 0.003 0.000 0.712 145 K HN 0.423 nan 8.250 nan 0.000 0.441 146 N N -0.362 118.339 118.700 0.003 0.000 2.238 146 N HA 0.031 4.771 4.740 -0.000 0.000 0.235 146 N C -0.508 175.007 175.510 0.009 0.000 1.209 146 N CA -0.155 52.900 53.050 0.009 0.000 0.879 146 N CB 0.636 39.127 38.487 0.007 0.000 1.136 146 N HN -0.142 nan 8.380 nan 0.000 0.517 147 R N 0.164 120.665 120.500 0.001 0.000 2.771 147 R HA 0.366 4.706 4.340 -0.000 0.000 0.274 147 R C 0.118 176.417 176.300 -0.003 0.000 0.987 147 R CA -0.461 55.639 56.100 -0.001 0.000 0.908 147 R CB 1.688 31.977 30.300 -0.018 0.000 1.213 147 R HN 0.026 nan 8.270 nan 0.000 0.468 148 K N 0.232 120.636 120.400 0.007 0.000 2.393 148 K HA 0.342 4.662 4.320 -0.000 0.000 0.193 148 K C 0.104 176.693 176.600 -0.019 0.000 1.026 148 K CA 0.407 56.698 56.287 0.007 0.000 1.064 148 K CB 0.910 33.434 32.500 0.039 0.000 0.833 148 K HN 0.557 nan 8.250 nan 0.000 0.521 149 A N 0.258 123.057 122.820 -0.035 0.000 2.515 149 A HA 0.576 4.896 4.320 -0.000 0.000 0.298 149 A C -1.037 176.504 177.584 -0.072 0.000 1.059 149 A CA -0.559 51.443 52.037 -0.058 0.000 0.698 149 A CB 1.986 20.950 19.000 -0.061 0.000 1.289 149 A HN -0.061 nan 8.150 nan 0.000 0.404 150 T N 1.484 115.982 114.554 -0.093 0.000 2.916 150 T HA 0.592 4.942 4.350 -0.000 0.000 0.305 150 T C -0.751 173.886 174.700 -0.106 0.000 1.119 150 T CA -0.477 61.564 62.100 -0.098 0.000 1.008 150 T CB 0.547 69.347 68.868 -0.112 0.000 1.129 150 T HN 0.597 nan 8.240 nan 0.000 0.480 151 L N 3.119 124.288 121.223 -0.090 0.000 2.453 151 L HA 0.520 4.860 4.340 -0.000 0.000 0.261 151 L C -0.670 176.139 176.870 -0.102 0.000 1.179 151 L CA -0.965 53.826 54.840 -0.082 0.000 0.813 151 L CB 0.499 42.524 42.059 -0.058 0.000 1.110 151 L HN 0.406 nan 8.230 nan 0.000 0.466 152 L N 1.995 123.163 121.223 -0.092 0.000 2.377 152 L HA 0.275 4.615 4.340 -0.000 0.000 0.270 152 L C 0.008 176.896 176.870 0.031 0.000 0.991 152 L CA 0.049 54.837 54.840 -0.087 0.000 0.851 152 L CB 1.320 43.251 42.059 -0.214 0.000 1.218 152 L HN 0.518 nan 8.230 nan 0.000 0.420 153 Q N 3.486 123.310 119.800 0.040 0.000 2.398 153 Q HA -0.112 4.228 4.340 -0.000 0.000 0.329 153 Q C -0.045 176.079 176.000 0.207 0.000 1.079 153 Q CA 0.718 56.550 55.803 0.047 0.000 1.041 153 Q CB 0.100 28.884 28.738 0.077 0.000 1.084 153 Q HN 0.556 nan 8.270 nan 0.000 0.386 154 H N 1.066 120.191 119.070 0.090 0.000 2.820 154 H HA -0.251 4.305 4.556 -0.000 0.000 0.295 154 H C -0.083 175.310 175.328 0.109 0.000 1.187 154 H CA 1.653 57.721 56.048 0.033 0.000 1.144 154 H CB -1.423 28.260 29.762 -0.131 0.000 1.354 154 H HN 0.947 nan 8.280 nan 0.000 0.395 155 H N -2.175 116.929 119.070 0.057 0.000 2.587 155 H HA 0.442 4.998 4.556 -0.000 0.000 0.133 155 H C 1.343 176.550 175.328 -0.203 0.000 1.140 155 H CA 0.465 56.493 56.048 -0.033 0.000 1.119 155 H CB 1.281 31.104 29.762 0.102 0.000 0.844 155 H HN 0.344 nan 8.280 nan 0.000 0.265 156 G N 1.059 109.930 108.800 0.118 0.000 2.552 156 G HA2 0.215 4.175 3.960 -0.000 0.000 0.137 156 G HA3 0.215 4.175 3.960 -0.000 0.000 0.137 156 G C -2.140 172.750 174.900 -0.016 0.000 1.135 156 G CA -0.029 45.092 45.100 0.034 0.000 1.047 156 G HN 0.265 nan 8.290 nan 0.000 0.501 157 L N 0.521 121.734 121.223 -0.016 0.000 2.409 157 L HA 0.797 5.136 4.340 -0.000 0.000 0.262 157 L C -1.396 175.490 176.870 0.026 0.000 0.992 157 L CA -0.816 54.004 54.840 -0.034 0.000 0.817 157 L CB 1.620 43.651 42.059 -0.046 0.000 1.350 157 L HN 0.524 nan 8.230 nan 0.000 0.411 158 I N 3.387 123.920 120.570 -0.062 0.000 2.466 158 I HA 0.601 4.771 4.170 -0.000 0.000 0.289 158 I C -0.166 175.903 176.117 -0.080 0.000 1.026 158 I CA -0.443 60.805 61.300 -0.086 0.000 1.078 158 I CB 1.845 39.688 38.000 -0.262 0.000 1.249 158 I HN 0.764 nan 8.210 nan 0.000 0.429 159 A N 5.979 128.772 122.820 -0.046 0.000 2.371 159 A HA 0.790 5.110 4.320 -0.000 0.000 0.311 159 A C -0.529 177.046 177.584 -0.016 0.000 1.068 159 A CA -0.480 51.539 52.037 -0.030 0.000 0.744 159 A CB 1.398 20.392 19.000 -0.011 0.000 1.239 159 A HN 0.839 nan 8.150 nan 0.000 0.435 160 C N 0.593 119.887 119.300 -0.009 0.000 2.667 160 C HA 1.052 5.512 4.460 -0.000 0.000 0.323 160 C C -0.440 174.587 174.990 0.063 0.000 1.214 160 C CA -0.620 58.404 59.018 0.010 0.000 1.721 160 C CB 1.662 29.379 27.740 -0.039 0.000 2.275 160 C HN 0.962 nan 8.230 nan 0.000 0.491 161 E N -0.443 119.815 120.200 0.097 0.000 2.415 161 E HA 0.255 4.605 4.350 -0.000 0.000 0.271 161 E C 0.662 177.334 176.600 0.119 0.000 1.094 161 E CA -0.213 56.253 56.400 0.110 0.000 0.881 161 E CB 1.721 31.499 29.700 0.129 0.000 1.581 161 E HN 0.904 nan 8.360 nan 0.000 0.460 162 V N -0.903 119.071 119.914 0.101 0.000 2.809 162 V HA 0.039 4.159 4.120 -0.000 0.000 0.256 162 V C 0.460 176.610 176.094 0.093 0.000 1.080 162 V CA 1.680 64.035 62.300 0.092 0.000 1.102 162 V CB -0.984 30.877 31.823 0.063 0.000 0.705 162 V HN 0.550 nan 8.190 nan 0.000 0.475 163 N N -2.043 116.713 118.700 0.093 0.000 2.934 163 N HA 0.385 5.125 4.740 -0.000 0.000 0.253 163 N C -0.079 175.492 175.510 0.101 0.000 1.466 163 N CA -0.643 52.461 53.050 0.090 0.000 0.858 163 N CB 1.088 39.611 38.487 0.060 0.000 1.459 163 N HN -0.052 nan 8.380 nan 0.000 0.532 164 L N -0.391 120.890 121.223 0.097 0.000 2.141 164 L HA 0.001 4.341 4.340 -0.000 0.000 0.209 164 L C 2.273 179.200 176.870 0.095 0.000 1.094 164 L CA 1.327 56.228 54.840 0.102 0.000 0.763 164 L CB -0.299 41.813 42.059 0.089 0.000 0.908 164 L HN 0.730 nan 8.230 nan 0.000 0.437 165 E N 0.308 120.553 120.200 0.075 0.000 2.051 165 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 165 E C 2.079 178.748 176.600 0.114 0.000 0.991 165 E CA 1.163 57.605 56.400 0.070 0.000 0.799 165 E CB 0.203 29.919 29.700 0.027 0.000 0.748 165 E HN 0.363 nan 8.360 nan 0.000 0.449 166 K N -0.219 120.243 120.400 0.103 0.000 2.155 166 K HA -0.036 4.284 4.320 -0.000 0.000 0.203 166 K C 2.039 178.792 176.600 0.256 0.000 1.052 166 K CA 0.749 57.139 56.287 0.171 0.000 0.948 166 K CB 0.015 32.569 32.500 0.090 0.000 0.728 166 K HN 0.078 nan 8.250 nan 0.000 0.448 167 A N 1.736 124.660 122.820 0.173 0.000 1.898 167 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 167 A C 2.160 179.830 177.584 0.143 0.000 1.181 167 A CA 1.005 53.132 52.037 0.149 0.000 0.620 167 A CB -0.474 18.601 19.000 0.124 0.000 0.819 167 A HN 0.213 nan 8.150 nan 0.000 0.442 168 L N -1.386 119.925 121.223 0.146 0.000 2.046 168 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 168 L C 2.180 179.147 176.870 0.162 0.000 1.077 168 L CA 2.375 57.290 54.840 0.125 0.000 0.747 168 L CB -0.828 41.292 42.059 0.102 0.000 0.896 168 L HN 0.657 nan 8.230 nan 0.000 0.432 169 W N -0.145 121.170 121.300 0.025 0.000 2.355 169 W HA -0.225 4.434 4.660 -0.000 0.000 0.309 169 W C 2.314 178.863 176.519 0.050 0.000 1.206 169 W CA 2.047 59.410 57.345 0.031 0.000 1.284 169 W CB -0.343 29.117 29.460 0.000 0.000 1.145 169 W HN 0.192 nan 8.180 nan 0.000 0.502 170 L N 0.884 122.131 121.223 0.039 0.000 2.012 170 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 170 L C 2.524 179.252 176.870 -0.237 0.000 1.073 170 L CA 2.102 56.788 54.840 -0.255 0.000 0.748 170 L CB -1.178 40.890 42.059 0.016 0.000 0.891 170 L HN 0.183 nan 8.230 nan 0.000 0.431 171 A N -0.923 121.847 122.820 -0.084 0.000 1.908 171 A HA -0.345 3.974 4.320 -0.000 0.000 0.218 171 A C 2.009 179.531 177.584 -0.103 0.000 1.181 171 A CA 2.120 54.115 52.037 -0.069 0.000 0.627 171 A CB -0.955 18.042 19.000 -0.006 0.000 0.818 171 A HN 0.683 nan 8.150 nan 0.000 0.445 172 H N -0.596 118.364 119.070 -0.183 0.000 2.321 172 H HA -0.073 4.483 4.556 -0.000 0.000 0.300 172 H C 2.042 177.197 175.328 -0.288 0.000 1.087 172 H CA 1.816 57.747 56.048 -0.195 0.000 1.319 172 H CB 0.059 29.727 29.762 -0.157 0.000 1.379 172 H HN 0.353 nan 8.280 nan 0.000 0.501 173 E N -0.016 119.907 120.200 -0.462 0.000 2.118 173 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 173 E C 2.517 178.876 176.600 -0.401 0.000 0.992 173 E CA 1.007 57.084 56.400 -0.539 0.000 0.804 173 E CB -0.389 28.830 29.700 -0.802 0.000 0.741 173 E HN 0.361 nan 8.360 nan 0.000 0.458 174 V N 1.018 120.741 119.914 -0.317 0.000 2.427 174 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 174 V C 2.409 178.381 176.094 -0.204 0.000 1.051 174 V CA 1.894 64.060 62.300 -0.223 0.000 1.048 174 V CB -0.376 31.351 31.823 -0.160 0.000 0.666 174 V HN 0.217 nan 8.190 nan 0.000 0.456 175 E N 0.415 120.474 120.200 -0.235 0.000 2.106 175 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 175 E C 2.015 178.463 176.600 -0.253 0.000 0.984 175 E CA 1.502 57.788 56.400 -0.190 0.000 0.806 175 E CB -0.301 29.298 29.700 -0.169 0.000 0.750 175 E HN 0.321 nan 8.360 nan 0.000 0.458 176 V N 0.829 120.515 119.914 -0.379 0.000 2.295 176 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 176 V C 2.481 178.411 176.094 -0.274 0.000 1.049 176 V CA 1.831 63.922 62.300 -0.349 0.000 1.024 176 V CB -0.524 31.069 31.823 -0.384 0.000 0.648 176 V HN 0.337 nan 8.190 nan 0.000 0.447 177 L N 0.033 121.103 121.223 -0.255 0.000 2.012 177 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 177 L C 2.749 179.566 176.870 -0.088 0.000 1.073 177 L CA 1.734 56.465 54.840 -0.182 0.000 0.748 177 L CB -0.864 41.085 42.059 -0.183 0.000 0.891 177 L HN 0.379 nan 8.230 nan 0.000 0.431 178 A N -0.598 122.178 122.820 -0.073 0.000 1.908 178 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 178 A C 2.272 179.863 177.584 0.011 0.000 1.181 178 A CA 2.076 54.129 52.037 0.027 0.000 0.627 178 A CB -0.618 18.402 19.000 0.033 0.000 0.818 178 A HN 0.521 nan 8.150 nan 0.000 0.445 179 Q N -0.516 119.183 119.800 -0.169 0.000 2.079 179 Q HA -0.089 4.250 4.340 -0.000 0.000 0.200 179 Q C 2.024 177.906 176.000 -0.195 0.000 0.974 179 Q CA 1.278 56.841 55.803 -0.400 0.000 0.840 179 Q CB -0.215 28.053 28.738 -0.782 0.000 0.898 179 Q HN 0.693 nan 8.270 nan 0.000 0.430 180 L N -0.275 120.869 121.223 -0.132 0.000 2.042 180 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 180 L C 2.459 179.359 176.870 0.049 0.000 1.076 180 L CA 1.303 56.112 54.840 -0.053 0.000 0.749 180 L CB -0.662 41.366 42.059 -0.051 0.000 0.893 180 L HN 0.365 nan 8.230 nan 0.000 0.432 181 Y N 0.780 121.030 120.300 -0.082 0.000 2.145 181 Y HA -0.227 4.323 4.550 -0.000 0.000 0.286 181 Y C 2.306 178.183 175.900 -0.040 0.000 1.145 181 Y CA 1.447 59.516 58.100 -0.052 0.000 1.148 181 Y CB -0.360 38.069 38.460 -0.051 0.000 0.981 181 Y HN 0.011 nan 8.280 nan 0.000 0.507 182 L N -1.393 119.763 121.223 -0.111 0.000 2.109 182 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 182 L C 2.274 179.073 176.870 -0.118 0.000 1.086 182 L CA 1.616 56.352 54.840 -0.173 0.000 0.760 182 L CB -0.874 41.157 42.059 -0.048 0.000 0.910 182 L HN 0.091 nan 8.230 nan 0.000 0.437 183 T N -1.084 113.425 114.554 -0.076 0.000 2.746 183 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 183 T C 1.936 176.604 174.700 -0.054 0.000 1.039 183 T CA 1.966 64.031 62.100 -0.058 0.000 1.142 183 T CB -0.398 68.436 68.868 -0.057 0.000 0.866 183 T HN 0.550 nan 8.240 nan 0.000 0.444 184 T N 0.648 115.175 114.554 -0.045 0.000 2.942 184 T HA 0.083 4.433 4.350 -0.000 0.000 0.265 184 T C 1.891 176.553 174.700 -0.064 0.000 1.062 184 T CA 0.296 62.379 62.100 -0.028 0.000 1.139 184 T CB -0.507 68.375 68.868 0.025 0.000 0.883 184 T HN 0.081 nan 8.240 nan 0.000 0.468 185 L N 1.817 122.949 121.223 -0.152 0.000 2.131 185 L HA 0.296 4.636 4.340 -0.000 0.000 0.210 185 L C 2.828 179.622 176.870 -0.127 0.000 1.092 185 L CA 1.265 55.986 54.840 -0.199 0.000 0.759 185 L CB -1.288 40.521 42.059 -0.417 0.000 0.903 185 L HN 0.401 nan 8.230 nan 0.000 0.435 186 A N -0.722 122.035 122.820 -0.105 0.000 1.972 186 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 186 A C 2.073 179.628 177.584 -0.048 0.000 1.169 186 A CA 1.739 53.734 52.037 -0.070 0.000 0.635 186 A CB -0.512 18.455 19.000 -0.055 0.000 0.810 186 A HN 0.382 nan 8.150 nan 0.000 0.446 187 I N -1.552 118.993 120.570 -0.042 0.000 2.296 187 I HA 0.038 4.208 4.170 -0.000 0.000 0.242 187 I C 1.184 177.287 176.117 -0.023 0.000 1.087 187 I CA 1.463 62.747 61.300 -0.026 0.000 1.393 187 I CB -1.261 36.728 38.000 -0.018 0.000 1.093 187 I HN 0.316 nan 8.210 nan 0.000 0.421 188 T N 0.464 115.003 114.554 -0.024 0.000 2.933 188 T HA 0.370 4.720 4.350 -0.000 0.000 0.305 188 T C -1.824 172.867 174.700 -0.015 0.000 1.092 188 T CA -0.559 61.532 62.100 -0.014 0.000 1.008 188 T CB 1.891 70.758 68.868 -0.002 0.000 1.102 188 T HN 0.081 nan 8.240 nan 0.000 0.469 189 D N 4.075 124.469 120.400 -0.011 0.000 2.788 189 D HA 0.604 5.244 4.640 -0.000 0.000 0.247 189 D C -2.114 174.190 176.300 0.007 0.000 1.236 189 D CA -1.106 52.892 54.000 -0.004 0.000 0.898 189 D CB 1.782 42.569 40.800 -0.023 0.000 1.401 189 D HN 0.441 nan 8.370 nan 0.000 0.549 190 P HA 0.405 nan 4.420 nan 0.000 0.278 190 P C -0.684 176.648 177.300 0.053 0.000 1.266 190 P CA -0.697 62.430 63.100 0.044 0.000 0.807 190 P CB 0.710 32.438 31.700 0.048 0.000 1.094 191 V N 1.834 121.807 119.914 0.099 0.000 2.546 191 V HA 0.237 4.357 4.120 -0.000 0.000 0.284 191 V C -1.963 174.176 176.094 0.075 0.000 1.050 191 V CA -1.290 61.072 62.300 0.103 0.000 0.981 191 V CB 0.408 32.357 31.823 0.210 0.000 0.990 191 V HN 0.617 nan 8.190 nan 0.000 0.474 192 P HA 0.263 nan 4.420 nan 0.000 0.268 192 P C -0.700 176.617 177.300 0.029 0.000 1.205 192 P CA 0.156 63.276 63.100 0.032 0.000 0.771 192 P CB 0.618 32.333 31.700 0.025 0.000 0.858 193 V N 0.611 120.533 119.914 0.014 0.000 3.126 193 V HA 0.549 4.669 4.120 -0.000 0.000 0.314 193 V C -0.433 175.660 176.094 -0.001 0.000 1.138 193 V CA -1.253 61.048 62.300 0.002 0.000 1.034 193 V CB 1.513 33.328 31.823 -0.012 0.000 1.075 193 V HN 0.222 nan 8.190 nan 0.000 0.442 194 L N 2.603 123.824 121.223 -0.004 0.000 2.375 194 L HA 0.550 4.890 4.340 -0.000 0.000 0.271 194 L C 1.010 177.873 176.870 -0.012 0.000 1.107 194 L CA -0.059 54.777 54.840 -0.006 0.000 0.806 194 L CB 1.698 43.758 42.059 0.001 0.000 1.146 194 L HN 1.066 nan 8.230 nan 0.000 0.447 195 S N -0.113 115.578 115.700 -0.015 0.000 2.624 195 S HA 0.101 4.571 4.470 -0.000 0.000 0.263 195 S C 0.525 175.113 174.600 -0.020 0.000 1.287 195 S CA -0.717 57.473 58.200 -0.016 0.000 0.990 195 S CB 1.045 64.236 63.200 -0.016 0.000 0.950 195 S HN 0.591 nan 8.310 nan 0.000 0.561 196 D N 0.523 120.911 120.400 -0.018 0.000 2.178 196 D HA -0.112 4.528 4.640 -0.000 0.000 0.201 196 D C 1.804 178.090 176.300 -0.023 0.000 0.980 196 D CA 1.488 55.476 54.000 -0.019 0.000 0.842 196 D CB -0.346 40.444 40.800 -0.016 0.000 0.948 196 D HN 0.854 nan 8.370 nan 0.000 0.472 197 E N 0.661 120.846 120.200 -0.024 0.000 2.051 197 E HA -0.248 4.102 4.350 -0.000 0.000 0.192 197 E C 1.817 178.393 176.600 -0.039 0.000 0.991 197 E CA 1.175 57.558 56.400 -0.028 0.000 0.799 197 E CB 0.079 29.764 29.700 -0.026 0.000 0.748 197 E HN 0.032 nan 8.360 nan 0.000 0.449 198 E N 0.631 120.808 120.200 -0.039 0.000 2.077 198 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 198 E C 1.995 178.557 176.600 -0.063 0.000 0.989 198 E CA 1.232 57.601 56.400 -0.053 0.000 0.800 198 E CB -0.178 29.494 29.700 -0.046 0.000 0.746 198 E HN 0.351 nan 8.360 nan 0.000 0.452 199 I N 0.714 121.256 120.570 -0.046 0.000 2.394 199 I HA -0.154 4.016 4.170 -0.000 0.000 0.251 199 I C 2.296 178.373 176.117 -0.067 0.000 1.136 199 I CA 1.179 62.448 61.300 -0.051 0.000 1.425 199 I CB -1.543 36.442 38.000 -0.026 0.000 1.079 199 I HN 0.189 nan 8.210 nan 0.000 0.425 200 A N 0.961 123.751 122.820 -0.051 0.000 1.908 200 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 200 A C 2.538 180.080 177.584 -0.069 0.000 1.181 200 A CA 1.906 53.914 52.037 -0.048 0.000 0.627 200 A CB -0.959 18.020 19.000 -0.034 0.000 0.818 200 A HN 0.247 nan 8.150 nan 0.000 0.445 201 V N -0.403 119.463 119.914 -0.080 0.000 2.287 201 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 201 V C 2.556 178.559 176.094 -0.152 0.000 1.053 201 V CA 2.071 64.312 62.300 -0.098 0.000 1.027 201 V CB -0.872 30.894 31.823 -0.096 0.000 0.646 201 V HN 0.383 nan 8.190 nan 0.000 0.447 202 V N -0.417 119.370 119.914 -0.211 0.000 2.358 202 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 202 V C 2.309 178.114 176.094 -0.482 0.000 1.047 202 V CA 1.816 63.881 62.300 -0.391 0.000 1.035 202 V CB -0.523 31.064 31.823 -0.394 0.000 0.658 202 V HN 0.429 nan 8.190 nan 0.000 0.452 203 L N -0.188 120.876 121.223 -0.266 0.000 2.046 203 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 203 L C 2.630 179.474 176.870 -0.044 0.000 1.077 203 L CA 1.872 56.637 54.840 -0.125 0.000 0.747 203 L CB -0.468 41.573 42.059 -0.030 0.000 0.896 203 L HN 0.362 nan 8.230 nan 0.000 0.432 204 E N 0.479 120.646 120.200 -0.054 0.000 2.077 204 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 204 E C 2.131 178.731 176.600 0.001 0.000 0.989 204 E CA 1.444 57.835 56.400 -0.015 0.000 0.800 204 E CB 0.067 29.753 29.700 -0.024 0.000 0.746 204 E HN 0.226 nan 8.360 nan 0.000 0.452 205 K N -0.564 119.808 120.400 -0.046 0.000 2.057 205 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 205 K C 0.566 177.259 176.600 0.155 0.000 1.049 205 K CA 0.426 56.717 56.287 0.006 0.000 0.931 205 K CB -0.263 32.207 32.500 -0.050 0.000 0.714 205 K HN 0.064 nan 8.250 nan 0.000 0.440 206 F N 0.000 119.976 119.950 0.043 0.000 2.286 206 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 206 F CA 0.000 58.034 58.000 0.056 0.000 1.383 206 F CB 0.000 39.053 39.000 0.088 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574