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 2ouj_1_A DATA FIRST_RESID 11 DATA SEQUENCE SVFDIFELTG AARKGSGRRL VKGPDPSSPA FRIEDANLIP PVPDDKFQDL DATA SEQUENCE VDAVRTEKGF LLLASLRQMK KTRGTLLALE RKDHSGQVFS VVSNGKAGTL DATA SEQUENCE DLSLTVQGKQ HVVSVEEALL ATGQWKSITL FVQEDRAQLY IDcEKMENAE DATA SEQUENCE LDVPIQSVFT RDLASIARLR IAKGGVNDNF QGVLQNVRFV FGTTPEDILR DATA SEQUENCE NKGc 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.827 174.600 0.378 0.000 1.055 11 S CA 0.000 58.358 58.200 0.264 0.000 1.107 11 S CB 0.000 63.278 63.200 0.131 0.000 0.593 12 V N 3.256 123.269 119.914 0.166 0.000 2.569 12 V HA 0.614 4.739 4.120 0.008 0.000 0.301 12 V C -1.765 174.391 176.094 0.104 0.000 1.044 12 V CA -0.479 61.964 62.300 0.239 0.000 0.874 12 V CB 1.421 33.318 31.823 0.123 0.000 1.002 12 V HN 0.385 nan 8.190 nan 0.000 0.424 13 F N 2.857 122.970 119.950 0.272 0.000 2.366 13 F HA 0.391 4.923 4.527 0.009 0.000 0.366 13 F C 0.375 176.306 175.800 0.219 0.000 1.096 13 F CA -0.841 57.309 58.000 0.251 0.000 1.060 13 F CB 1.179 40.372 39.000 0.322 0.000 1.282 13 F HN 0.449 nan 8.300 nan 0.000 0.450 14 D N 4.527 125.090 120.400 0.272 0.000 2.339 14 D HA 0.109 4.754 4.640 0.008 0.000 0.241 14 D C 1.298 177.712 176.300 0.191 0.000 1.183 14 D CA -0.127 53.996 54.000 0.205 0.000 0.859 14 D CB 0.911 41.814 40.800 0.171 0.000 1.067 14 D HN 0.285 nan 8.370 nan 0.000 0.484 15 I N 4.075 124.720 120.570 0.124 0.000 2.208 15 I HA -0.276 3.899 4.170 0.008 0.000 0.245 15 I C 2.079 178.166 176.117 -0.050 0.000 1.097 15 I CA 1.042 62.354 61.300 0.021 0.000 1.363 15 I CB -1.061 36.868 38.000 -0.118 0.000 1.051 15 I HN 0.486 nan 8.210 nan 0.000 0.413 16 F N 1.291 121.207 119.950 -0.058 0.000 2.102 16 F HA -0.211 4.322 4.527 0.009 0.000 0.298 16 F C 2.669 178.458 175.800 -0.019 0.000 1.105 16 F CA 1.275 59.165 58.000 -0.182 0.000 1.239 16 F CB -0.302 38.455 39.000 -0.405 0.000 0.991 16 F HN 0.130 nan 8.300 nan 0.000 0.474 17 E N 0.492 120.844 120.200 0.253 0.000 2.058 17 E HA -0.241 4.114 4.350 0.008 0.000 0.194 17 E C 2.235 178.923 176.600 0.146 0.000 0.997 17 E CA 1.421 57.936 56.400 0.192 0.000 0.801 17 E CB -0.297 29.498 29.700 0.159 0.000 0.746 17 E HN 0.411 nan 8.360 nan 0.000 0.450 18 L N 0.425 121.731 121.223 0.139 0.000 2.046 18 L HA -0.186 4.159 4.340 0.008 0.000 0.208 18 L C 2.850 179.780 176.870 0.101 0.000 1.077 18 L CA 1.671 56.587 54.840 0.125 0.000 0.747 18 L CB -0.988 41.167 42.059 0.161 0.000 0.896 18 L HN 0.315 nan 8.230 nan 0.000 0.432 19 T N -3.037 111.569 114.554 0.087 0.000 3.007 19 T HA 0.030 4.384 4.350 0.008 0.000 0.270 19 T C 1.521 176.276 174.700 0.091 0.000 1.107 19 T CA 0.647 62.788 62.100 0.068 0.000 1.118 19 T CB -0.198 68.697 68.868 0.045 0.000 0.889 19 T HN 0.549 nan 8.240 nan 0.000 0.506 20 G N 0.953 109.823 108.800 0.117 0.000 2.143 20 G HA2 -0.143 3.822 3.960 0.008 0.000 0.248 20 G HA3 -0.143 3.822 3.960 0.008 0.000 0.248 20 G C 1.153 176.144 174.900 0.152 0.000 0.991 20 G CA 0.451 45.624 45.100 0.121 0.000 0.689 20 G HN 1.163 nan 8.290 nan 0.000 0.522 21 A N -0.231 122.697 122.820 0.180 0.000 2.038 21 A HA 0.127 4.451 4.320 0.008 0.000 0.224 21 A C 2.192 179.980 177.584 0.340 0.000 1.190 21 A CA 2.268 54.433 52.037 0.214 0.000 0.668 21 A CB -0.552 18.515 19.000 0.111 0.000 0.820 21 A HN 2.264 nan 8.150 nan 0.000 0.474 22 A N 0.337 123.358 122.820 0.335 0.000 3.026 22 A HA 0.451 4.776 4.320 0.008 0.000 0.272 22 A C 0.577 178.239 177.584 0.129 0.000 1.782 22 A CA 0.083 52.260 52.037 0.233 0.000 1.451 22 A CB -0.827 18.261 19.000 0.147 0.000 1.081 22 A HN 0.627 nan 8.150 nan 0.000 0.611 23 R N 0.697 121.272 120.500 0.125 0.000 2.513 23 R HA 0.484 4.828 4.340 0.008 0.000 0.283 23 R C 0.437 176.774 176.300 0.061 0.000 1.535 23 R CA -0.509 55.640 56.100 0.081 0.000 1.315 23 R CB 0.303 30.651 30.300 0.079 0.000 1.163 23 R HN 0.379 nan 8.270 nan 0.000 0.573 24 K N 1.162 121.586 120.400 0.040 0.000 3.861 24 K HA -0.273 4.051 4.320 0.008 0.000 0.308 24 K C 0.269 176.884 176.600 0.025 0.000 0.815 24 K CA 2.284 58.586 56.287 0.025 0.000 1.291 24 K CB -0.836 31.678 32.500 0.023 0.000 1.508 24 K HN 1.077 nan 8.250 nan 0.000 0.468 25 G N -0.341 108.483 108.800 0.040 0.000 3.583 25 G HA2 0.118 4.083 3.960 0.008 0.000 0.233 25 G HA3 0.118 4.083 3.960 0.008 0.000 0.233 25 G C -0.768 174.161 174.900 0.048 0.000 3.737 25 G CA 0.204 45.328 45.100 0.039 0.000 0.625 25 G HN 0.210 nan 8.290 nan 0.000 0.309 26 S N 0.170 115.910 115.700 0.066 0.000 2.080 26 S HA 0.555 5.029 4.470 0.008 0.000 0.162 26 S C 1.433 176.083 174.600 0.083 0.000 1.618 26 S CA 0.798 59.038 58.200 0.067 0.000 1.200 26 S CB -0.248 62.992 63.200 0.067 0.000 1.135 26 S HN 2.191 nan 8.310 nan 0.000 0.455 27 G N 2.669 111.516 108.800 0.079 0.000 2.213 27 G HA2 -0.184 3.780 3.960 0.008 0.000 0.226 27 G HA3 -0.184 3.780 3.960 0.008 0.000 0.226 27 G C -0.199 174.771 174.900 0.117 0.000 0.992 27 G CA 0.118 45.273 45.100 0.091 0.000 0.632 27 G HN 1.032 nan 8.290 nan 0.000 0.511 28 R N -1.480 119.098 120.500 0.129 0.000 2.692 28 R HA 0.850 5.195 4.340 0.008 0.000 0.269 28 R C -0.946 175.413 176.300 0.099 0.000 1.030 28 R CA -1.210 54.981 56.100 0.150 0.000 0.882 28 R CB 0.609 31.064 30.300 0.257 0.000 1.250 28 R HN 0.189 nan 8.270 nan 0.000 0.465 29 R N 1.070 121.611 120.500 0.068 0.000 2.343 29 R HA 0.495 4.839 4.340 0.008 0.000 0.320 29 R C -0.715 175.545 176.300 -0.067 0.000 0.956 29 R CA -0.583 55.520 56.100 0.006 0.000 0.836 29 R CB 1.027 31.337 30.300 0.017 0.000 1.151 29 R HN 0.719 nan 8.270 nan 0.000 0.450 30 L N 5.593 126.725 121.223 -0.153 0.000 2.500 30 L HA 0.216 4.561 4.340 0.008 0.000 0.272 30 L C 0.387 177.156 176.870 -0.169 0.000 1.149 30 L CA -0.106 54.560 54.840 -0.291 0.000 0.897 30 L CB -0.012 41.873 42.059 -0.291 0.000 1.178 30 L HN 0.462 nan 8.230 nan 0.000 0.473 31 V N 0.607 120.429 119.914 -0.153 0.000 3.119 31 V HA 0.538 4.663 4.120 0.008 0.000 0.309 31 V C -0.409 175.663 176.094 -0.037 0.000 1.304 31 V CA -1.206 61.066 62.300 -0.048 0.000 1.057 31 V CB 1.783 33.630 31.823 0.039 0.000 1.150 31 V HN 0.645 nan 8.190 nan 0.000 0.474 32 K N 0.080 120.494 120.400 0.023 0.000 2.218 32 K HA 0.651 4.976 4.320 0.008 0.000 0.276 32 K C -0.137 176.458 176.600 -0.007 0.000 1.022 32 K CA 0.389 56.674 56.287 -0.004 0.000 0.946 32 K CB 0.949 33.455 32.500 0.010 0.000 1.000 32 K HN 1.228 nan 8.250 nan 0.000 0.468 33 G N 2.392 111.078 108.800 -0.190 0.000 2.642 33 G HA2 0.337 4.302 3.960 0.008 0.000 0.293 33 G HA3 0.337 4.302 3.960 0.008 0.000 0.293 33 G C -2.199 172.348 174.900 -0.589 0.000 1.341 33 G CA -1.166 43.615 45.100 -0.531 0.000 0.916 33 G HN 0.475 nan 8.290 nan 0.000 0.474 34 P HA -0.035 nan 4.420 nan 0.000 0.236 34 P C -0.214 176.912 177.300 -0.290 0.000 1.172 34 P CA 0.803 63.592 63.100 -0.517 0.000 0.759 34 P CB 0.383 31.764 31.700 -0.533 0.000 0.843 35 D N 0.207 120.448 120.400 -0.265 0.000 2.472 35 D HA 0.226 4.871 4.640 0.008 0.000 0.234 35 D C -1.735 174.491 176.300 -0.123 0.000 1.088 35 D CA -2.496 51.415 54.000 -0.149 0.000 0.882 35 D CB 0.882 41.618 40.800 -0.106 0.000 1.037 35 D HN -0.143 nan 8.370 nan 0.000 0.520 36 P HA -0.124 nan 4.420 nan 0.000 0.222 36 P C 0.576 177.840 177.300 -0.061 0.000 1.142 36 P CA 0.846 63.898 63.100 -0.080 0.000 0.788 36 P CB 0.196 31.857 31.700 -0.065 0.000 0.767 37 S N -3.862 111.807 115.700 -0.051 0.000 2.577 37 S HA 0.270 4.744 4.470 0.008 0.000 0.219 37 S C 0.716 175.301 174.600 -0.025 0.000 0.962 37 S CA -0.283 57.897 58.200 -0.034 0.000 0.921 37 S CB -0.098 63.088 63.200 -0.023 0.000 0.789 37 S HN -0.073 nan 8.310 nan 0.000 0.497 38 S N 2.296 117.975 115.700 -0.035 0.000 2.564 38 S HA 0.646 5.121 4.470 0.008 0.000 0.274 38 S C -3.057 171.515 174.600 -0.046 0.000 1.124 38 S CA -1.427 56.765 58.200 -0.013 0.000 0.869 38 S CB 1.688 64.903 63.200 0.026 0.000 1.105 38 S HN 0.146 nan 8.310 nan 0.000 0.472 39 P HA 0.466 nan 4.420 nan 0.000 0.284 39 P C -1.561 175.630 177.300 -0.182 0.000 1.253 39 P CA -0.402 62.581 63.100 -0.194 0.000 0.800 39 P CB 1.131 32.639 31.700 -0.319 0.000 0.961 40 A N 3.291 125.981 122.820 -0.216 0.000 2.337 40 A HA 0.710 5.035 4.320 0.008 0.000 0.329 40 A C -1.026 176.450 177.584 -0.181 0.000 1.146 40 A CA -0.527 51.508 52.037 -0.004 0.000 0.800 40 A CB 0.376 19.458 19.000 0.138 0.000 1.220 40 A HN 0.376 nan 8.150 nan 0.000 0.472 41 F N 0.898 120.754 119.950 -0.156 0.000 2.426 41 F HA 0.544 5.076 4.527 0.009 0.000 0.348 41 F C 0.635 176.444 175.800 0.015 0.000 1.124 41 F CA -0.540 57.353 58.000 -0.179 0.000 1.008 41 F CB 1.689 40.385 39.000 -0.506 0.000 1.139 41 F HN 0.643 nan 8.300 nan 0.000 0.452 42 R N 4.093 124.704 120.500 0.185 0.000 2.202 42 R HA 0.438 4.783 4.340 0.008 0.000 0.334 42 R C -0.474 175.936 176.300 0.183 0.000 1.036 42 R CA -0.569 55.636 56.100 0.175 0.000 0.878 42 R CB 0.300 30.665 30.300 0.108 0.000 1.067 42 R HN 0.492 nan 8.270 nan 0.000 0.457 43 I N 4.358 125.063 120.570 0.224 0.000 2.648 43 I HA -0.027 4.148 4.170 0.008 0.000 0.284 43 I C 0.854 177.049 176.117 0.129 0.000 1.153 43 I CA 0.773 62.195 61.300 0.204 0.000 1.426 43 I CB 1.056 39.213 38.000 0.263 0.000 1.381 43 I HN 0.880 nan 8.210 nan 0.000 0.571 44 E N 2.067 122.332 120.200 0.109 0.000 2.475 44 E HA 0.058 4.413 4.350 0.008 0.000 0.205 44 E C -0.379 176.258 176.600 0.062 0.000 0.822 44 E CA 0.127 56.570 56.400 0.072 0.000 1.240 44 E CB 0.877 30.615 29.700 0.064 0.000 1.222 44 E HN 0.540 nan 8.360 nan 0.000 0.581 45 D N -0.249 120.195 120.400 0.072 0.000 2.527 45 D HA 0.267 4.912 4.640 0.008 0.000 0.242 45 D C 0.271 176.612 176.300 0.068 0.000 1.285 45 D CA 0.009 54.044 54.000 0.058 0.000 0.886 45 D CB 0.804 41.631 40.800 0.045 0.000 1.402 45 D HN 0.088 nan 8.370 nan 0.000 0.528 46 A N 2.795 125.661 122.820 0.075 0.000 1.997 46 A HA -0.291 4.034 4.320 0.008 0.000 0.221 46 A C 1.769 179.385 177.584 0.052 0.000 1.172 46 A CA 1.747 53.829 52.037 0.075 0.000 0.645 46 A CB -0.462 18.583 19.000 0.075 0.000 0.813 46 A HN 0.554 nan 8.150 nan 0.000 0.454 47 N N -0.087 118.638 118.700 0.042 0.000 2.272 47 N HA -0.093 4.651 4.740 0.008 0.000 0.185 47 N C 1.255 176.786 175.510 0.036 0.000 1.014 47 N CA 1.399 54.468 53.050 0.032 0.000 0.870 47 N CB -0.333 38.167 38.487 0.022 0.000 0.975 47 N HN 0.564 nan 8.380 nan 0.000 0.433 48 L N 0.035 121.284 121.223 0.044 0.000 2.529 48 L HA 0.223 4.567 4.340 0.008 0.000 0.223 48 L C 0.215 177.120 176.870 0.058 0.000 1.113 48 L CA -0.045 54.824 54.840 0.047 0.000 0.861 48 L CB -0.043 42.045 42.059 0.049 0.000 1.012 48 L HN 0.095 nan 8.230 nan 0.000 0.461 49 I N 3.351 123.960 120.570 0.066 0.000 2.517 49 I HA 0.073 4.248 4.170 0.008 0.000 0.285 49 I C -1.661 174.485 176.117 0.047 0.000 1.106 49 I CA -1.650 59.695 61.300 0.076 0.000 1.402 49 I CB 0.483 38.539 38.000 0.092 0.000 1.399 49 I HN -0.127 nan 8.210 nan 0.000 0.535 50 P HA 0.125 nan 4.420 nan 0.000 0.269 50 P C -2.545 174.758 177.300 0.006 0.000 1.215 50 P CA -1.037 62.081 63.100 0.030 0.000 0.780 50 P CB -0.084 31.641 31.700 0.042 0.000 0.898 51 P HA 0.061 nan 4.420 nan 0.000 0.276 51 P C -0.268 177.007 177.300 -0.042 0.000 1.261 51 P CA -0.223 62.843 63.100 -0.057 0.000 0.800 51 P CB 0.529 32.180 31.700 -0.081 0.000 1.066 52 V N 2.400 122.271 119.914 -0.071 0.000 2.637 52 V HA 0.080 4.204 4.120 0.008 0.000 0.296 52 V C -1.827 174.274 176.094 0.013 0.000 1.046 52 V CA -1.044 61.251 62.300 -0.007 0.000 1.066 52 V CB -0.350 31.479 31.823 0.011 0.000 0.968 52 V HN 0.582 nan 8.190 nan 0.000 0.483 53 P HA 0.086 nan 4.420 nan 0.000 0.266 53 P C 0.236 177.602 177.300 0.110 0.000 1.195 53 P CA -0.044 63.095 63.100 0.066 0.000 0.768 53 P CB 0.548 32.290 31.700 0.070 0.000 0.838 54 D N 1.632 122.089 120.400 0.096 0.000 2.127 54 D HA -0.230 4.415 4.640 0.008 0.000 0.190 54 D C 1.321 177.709 176.300 0.146 0.000 1.000 54 D CA 2.126 56.211 54.000 0.141 0.000 0.839 54 D CB -0.612 40.240 40.800 0.087 0.000 0.955 54 D HN 0.581 nan 8.370 nan 0.000 0.446 55 D N 0.416 120.872 120.400 0.093 0.000 2.123 55 D HA -0.163 4.482 4.640 0.008 0.000 0.196 55 D C 1.513 177.870 176.300 0.095 0.000 0.992 55 D CA 1.146 55.189 54.000 0.072 0.000 0.833 55 D CB -0.353 40.477 40.800 0.050 0.000 0.954 55 D HN 0.153 nan 8.370 nan 0.000 0.455 56 K N -1.093 119.384 120.400 0.129 0.000 2.283 56 K HA -0.037 4.288 4.320 0.008 0.000 0.202 56 K C 1.583 178.330 176.600 0.244 0.000 1.048 56 K CA 0.581 56.971 56.287 0.172 0.000 0.948 56 K CB -0.194 32.404 32.500 0.163 0.000 0.742 56 K HN 0.157 nan 8.250 nan 0.000 0.458 57 F N 2.102 122.079 119.950 0.045 0.000 2.270 57 F HA -0.080 4.451 4.527 0.007 0.000 0.295 57 F C 2.365 178.148 175.800 -0.028 0.000 1.087 57 F CA 1.045 59.042 58.000 -0.006 0.000 1.365 57 F CB -0.279 38.702 39.000 -0.030 0.000 1.056 57 F HN -0.094 nan 8.300 nan 0.000 0.506 58 Q N 0.854 120.575 119.800 -0.131 0.000 2.181 58 Q HA -0.207 4.137 4.340 0.008 0.000 0.205 58 Q C 1.661 177.539 176.000 -0.204 0.000 0.980 58 Q CA 2.325 57.990 55.803 -0.229 0.000 0.862 58 Q CB -0.557 28.135 28.738 -0.078 0.000 0.905 58 Q HN 0.387 nan 8.270 nan 0.000 0.429 59 D N -0.443 119.922 120.400 -0.059 0.000 2.117 59 D HA -0.137 4.508 4.640 0.008 0.000 0.198 59 D C 1.800 178.011 176.300 -0.147 0.000 0.982 59 D CA 0.934 54.953 54.000 0.033 0.000 0.828 59 D CB -0.266 40.693 40.800 0.264 0.000 0.967 59 D HN 0.292 nan 8.370 nan 0.000 0.464 60 L N 0.779 121.769 121.223 -0.389 0.000 2.017 60 L HA -0.162 4.183 4.340 0.008 0.000 0.208 60 L C 2.280 178.732 176.870 -0.697 0.000 1.073 60 L CA 1.304 55.554 54.840 -0.982 0.000 0.745 60 L CB -0.475 41.098 42.059 -0.810 0.000 0.894 60 L HN -0.143 nan 8.230 nan 0.000 0.432 61 V N 0.168 119.739 119.914 -0.572 0.000 2.252 61 V HA -0.367 3.757 4.120 0.008 0.000 0.249 61 V C 2.325 178.245 176.094 -0.291 0.000 1.056 61 V CA 2.210 64.299 62.300 -0.351 0.000 1.022 61 V CB -0.878 30.668 31.823 -0.463 0.000 0.641 61 V HN 0.509 nan 8.190 nan 0.000 0.445 62 D N 0.078 120.304 120.400 -0.290 0.000 2.117 62 D HA -0.117 4.528 4.640 0.008 0.000 0.197 62 D C 2.219 178.349 176.300 -0.283 0.000 0.987 62 D CA 1.635 55.502 54.000 -0.223 0.000 0.829 62 D CB -0.367 40.337 40.800 -0.161 0.000 0.961 62 D HN 0.460 nan 8.370 nan 0.000 0.460 63 A N 0.674 123.225 122.820 -0.449 0.000 1.902 63 A HA -0.139 4.185 4.320 0.008 0.000 0.217 63 A C 2.554 179.786 177.584 -0.588 0.000 1.181 63 A CA 1.236 52.872 52.037 -0.669 0.000 0.623 63 A CB -0.761 17.459 19.000 -1.301 0.000 0.818 63 A HN 0.146 nan 8.150 nan 0.000 0.443 64 V N -0.073 119.519 119.914 -0.537 0.000 2.343 64 V HA -0.257 3.867 4.120 0.008 0.000 0.247 64 V C 2.624 178.582 176.094 -0.227 0.000 1.051 64 V CA 2.217 64.344 62.300 -0.288 0.000 1.036 64 V CB -0.787 30.618 31.823 -0.697 0.000 0.654 64 V HN 0.513 nan 8.190 nan 0.000 0.451 65 R N -0.544 119.827 120.500 -0.215 0.000 2.120 65 R HA -0.124 4.220 4.340 0.008 0.000 0.234 65 R C 2.370 178.610 176.300 -0.100 0.000 1.123 65 R CA 1.796 57.819 56.100 -0.128 0.000 0.975 65 R CB -0.454 29.787 30.300 -0.100 0.000 0.866 65 R HN 0.508 nan 8.270 nan 0.000 0.446 66 T N 0.134 114.621 114.554 -0.112 0.000 2.812 66 T HA -0.125 4.230 4.350 0.008 0.000 0.264 66 T C 1.603 176.284 174.700 -0.031 0.000 1.042 66 T CA 1.135 63.194 62.100 -0.069 0.000 1.140 66 T CB 0.023 68.845 68.868 -0.076 0.000 0.870 66 T HN 0.357 nan 8.240 nan 0.000 0.445 67 E N 0.574 120.768 120.200 -0.010 0.000 2.371 67 E HA -0.053 4.301 4.350 0.008 0.000 0.194 67 E C 0.017 176.610 176.600 -0.012 0.000 1.012 67 E CA 0.377 56.807 56.400 0.051 0.000 0.860 67 E CB 0.142 29.964 29.700 0.204 0.000 0.811 67 E HN 0.011 nan 8.360 nan 0.000 0.502 68 K N -0.787 119.575 120.400 -0.064 0.000 3.192 68 K HA -0.162 4.162 4.320 0.008 0.000 0.278 68 K C 0.004 176.492 176.600 -0.185 0.000 1.164 68 K CA 0.907 57.128 56.287 -0.110 0.000 0.816 68 K CB -2.126 30.324 32.500 -0.084 0.000 1.256 68 K HN 0.442 nan 8.250 nan 0.000 0.497 69 G N -0.431 108.256 108.800 -0.188 0.000 2.344 69 G HA2 0.518 4.483 3.960 0.008 0.000 0.282 69 G HA3 0.518 4.483 3.960 0.008 0.000 0.282 69 G C -1.542 173.279 174.900 -0.132 0.000 1.281 69 G CA -0.309 44.571 45.100 -0.366 0.000 0.877 69 G HN 0.528 nan 8.290 nan 0.000 0.494 70 F N -2.325 117.528 119.950 -0.162 0.000 2.842 70 F HA 0.810 5.341 4.527 0.007 0.000 0.319 70 F C -2.080 173.655 175.800 -0.107 0.000 1.159 70 F CA -1.442 56.451 58.000 -0.177 0.000 0.902 70 F CB 1.275 40.225 39.000 -0.083 0.000 1.311 70 F HN 0.827 nan 8.300 nan 0.000 0.453 71 L N 2.763 124.122 121.223 0.227 0.000 2.333 71 L HA 0.822 5.167 4.340 0.008 0.000 0.280 71 L C -1.703 175.267 176.870 0.166 0.000 1.004 71 L CA -0.810 54.202 54.840 0.286 0.000 0.820 71 L CB 1.498 43.662 42.059 0.175 0.000 1.247 71 L HN 0.839 nan 8.230 nan 0.000 0.416 72 L N 5.633 126.957 121.223 0.168 0.000 2.341 72 L HA 0.718 5.063 4.340 0.008 0.000 0.278 72 L C -1.551 175.262 176.870 -0.094 0.000 1.005 72 L CA -0.141 54.583 54.840 -0.193 0.000 0.818 72 L CB 1.598 43.465 42.059 -0.319 0.000 1.259 72 L HN 0.604 nan 8.230 nan 0.000 0.418 73 L N 4.940 126.077 121.223 -0.143 0.000 2.342 73 L HA 1.003 5.348 4.340 0.008 0.000 0.271 73 L C -0.550 176.279 176.870 -0.067 0.000 1.008 73 L CA -0.209 54.597 54.840 -0.056 0.000 0.818 73 L CB 2.027 44.072 42.059 -0.024 0.000 1.296 73 L HN 0.822 nan 8.230 nan 0.000 0.427 74 A N 1.016 123.830 122.820 -0.010 0.000 2.577 74 A HA 0.758 5.083 4.320 0.008 0.000 0.297 74 A C -1.272 176.366 177.584 0.090 0.000 1.060 74 A CA -0.507 51.537 52.037 0.010 0.000 0.697 74 A CB 1.536 20.503 19.000 -0.054 0.000 1.281 74 A HN 0.439 nan 8.150 nan 0.000 0.402 75 S N 0.821 116.623 115.700 0.171 0.000 2.451 75 S HA 0.780 5.255 4.470 0.008 0.000 0.301 75 S C -0.473 174.399 174.600 0.454 0.000 1.116 75 S CA -0.467 57.936 58.200 0.338 0.000 1.093 75 S CB 0.735 64.117 63.200 0.303 0.000 1.017 75 S HN 1.246 nan 8.310 nan 0.000 0.482 76 L N 0.976 122.417 121.223 0.363 0.000 2.424 76 L HA 0.787 5.132 4.340 0.008 0.000 0.258 76 L C -0.791 175.909 176.870 -0.283 0.000 0.995 76 L CA -1.054 53.810 54.840 0.040 0.000 0.821 76 L CB 2.020 44.096 42.059 0.029 0.000 1.383 76 L HN 0.536 nan 8.230 nan 0.000 0.410 77 R N 2.042 122.240 120.500 -0.503 0.000 2.467 77 R HA 0.394 4.739 4.340 0.008 0.000 0.299 77 R C -1.373 174.829 176.300 -0.165 0.000 1.120 77 R CA -0.323 55.407 56.100 -0.616 0.000 0.940 77 R CB 1.416 30.953 30.300 -1.271 0.000 1.161 77 R HN 0.895 nan 8.270 nan 0.000 0.506 78 Q N 4.685 124.426 119.800 -0.098 0.000 2.312 78 Q HA 0.320 4.665 4.340 0.008 0.000 0.263 78 Q C -0.492 175.367 176.000 -0.235 0.000 0.995 78 Q CA -0.727 54.926 55.803 -0.249 0.000 0.853 78 Q CB 1.753 30.365 28.738 -0.209 0.000 1.300 78 Q HN 0.544 nan 8.270 nan 0.000 0.448 79 M N 2.876 122.303 119.600 -0.287 0.000 2.250 79 M HA 0.024 4.508 4.480 0.008 0.000 0.337 79 M C 0.022 176.231 176.300 -0.151 0.000 1.161 79 M CA 0.845 56.031 55.300 -0.190 0.000 1.088 79 M CB 0.380 32.868 32.600 -0.186 0.000 1.639 79 M HN 0.476 nan 8.290 nan 0.000 0.447 80 K N 2.992 123.331 120.400 -0.102 0.000 2.469 80 K HA -0.010 4.314 4.320 0.008 0.000 0.274 80 K C 0.077 176.634 176.600 -0.072 0.000 0.983 80 K CA 0.404 56.647 56.287 -0.074 0.000 0.974 80 K CB 0.253 32.721 32.500 -0.053 0.000 0.913 80 K HN 0.485 nan 8.250 nan 0.000 0.493 81 K N 0.073 120.438 120.400 -0.058 0.000 3.156 81 K HA -0.220 4.104 4.320 0.008 0.000 0.266 81 K C -0.398 176.165 176.600 -0.062 0.000 0.966 81 K CA 1.057 57.315 56.287 -0.050 0.000 0.719 81 K CB -1.955 30.521 32.500 -0.039 0.000 1.333 81 K HN 0.860 nan 8.250 nan 0.000 0.468 82 T N -2.395 112.109 114.554 -0.083 0.000 2.916 82 T HA 0.602 4.957 4.350 0.008 0.000 0.292 82 T C -0.359 174.290 174.700 -0.086 0.000 1.064 82 T CA -1.291 60.750 62.100 -0.097 0.000 1.011 82 T CB 2.087 70.863 68.868 -0.152 0.000 1.152 82 T HN 0.196 nan 8.240 nan 0.000 0.510 83 R N 0.301 120.758 120.500 -0.072 0.000 2.310 83 R HA 0.628 4.973 4.340 0.008 0.000 0.324 83 R C -0.229 176.047 176.300 -0.040 0.000 0.955 83 R CA -0.830 55.245 56.100 -0.040 0.000 0.830 83 R CB 1.827 32.113 30.300 -0.023 0.000 1.154 83 R HN 0.926 nan 8.270 nan 0.000 0.458 84 G N 1.529 110.332 108.800 0.005 0.000 2.626 84 G HA2 0.224 4.188 3.960 0.008 0.000 0.304 84 G HA3 0.224 4.188 3.960 0.008 0.000 0.304 84 G C -0.436 174.598 174.900 0.223 0.000 1.385 84 G CA -0.339 44.823 45.100 0.104 0.000 0.957 84 G HN 0.322 nan 8.290 nan 0.000 0.504 85 T N 3.781 118.426 114.554 0.151 0.000 2.799 85 T HA 0.099 4.454 4.350 0.008 0.000 0.296 85 T C 1.777 176.513 174.700 0.061 0.000 0.947 85 T CA -0.154 61.988 62.100 0.070 0.000 1.141 85 T CB 0.898 69.776 68.868 0.018 0.000 0.891 85 T HN 0.327 nan 8.240 nan 0.000 0.533 86 L N 3.349 124.558 121.223 -0.023 0.000 2.068 86 L HA 0.279 4.623 4.340 0.008 0.000 0.204 86 L C 0.921 177.694 176.870 -0.162 0.000 1.076 86 L CA 0.909 55.660 54.840 -0.149 0.000 0.753 86 L CB -0.241 41.726 42.059 -0.154 0.000 0.910 86 L HN 0.527 nan 8.230 nan 0.000 0.439 87 L N -3.083 118.064 121.223 -0.127 0.000 2.622 87 L HA 0.856 5.201 4.340 0.008 0.000 0.258 87 L C -1.817 174.985 176.870 -0.115 0.000 0.996 87 L CA -0.717 54.058 54.840 -0.108 0.000 0.858 87 L CB 2.086 44.105 42.059 -0.066 0.000 1.449 87 L HN -0.114 nan 8.230 nan 0.000 0.411 88 A N 1.952 124.721 122.820 -0.085 0.000 2.612 88 A HA 0.787 5.112 4.320 0.008 0.000 0.293 88 A C -2.031 175.517 177.584 -0.059 0.000 1.075 88 A CA -0.477 51.504 52.037 -0.094 0.000 0.680 88 A CB 1.914 20.858 19.000 -0.094 0.000 1.279 88 A HN 0.560 nan 8.150 nan 0.000 0.411 89 L N 2.052 123.264 121.223 -0.017 0.000 2.301 89 L HA 0.420 4.764 4.340 0.008 0.000 0.278 89 L C 0.171 176.996 176.870 -0.074 0.000 1.022 89 L CA 0.075 54.874 54.840 -0.068 0.000 0.854 89 L CB 0.953 43.014 42.059 0.002 0.000 1.226 89 L HN 0.815 nan 8.230 nan 0.000 0.429 90 E N 3.260 123.391 120.200 -0.116 0.000 2.191 90 E HA 0.568 4.923 4.350 0.008 0.000 0.278 90 E C -0.640 175.885 176.600 -0.125 0.000 0.972 90 E CA -0.969 55.375 56.400 -0.093 0.000 0.804 90 E CB 1.214 30.872 29.700 -0.071 0.000 1.110 90 E HN 0.286 nan 8.360 nan 0.000 0.394 91 R N 2.241 122.681 120.500 -0.101 0.000 2.570 91 R HA 0.033 4.378 4.340 0.008 0.000 0.277 91 R C 0.690 176.862 176.300 -0.212 0.000 1.039 91 R CA -0.062 55.968 56.100 -0.116 0.000 1.065 91 R CB 0.451 30.708 30.300 -0.072 0.000 0.964 91 R HN 0.623 nan 8.270 nan 0.000 0.428 92 K N 1.679 121.960 120.400 -0.199 0.000 2.211 92 K HA -0.180 4.145 4.320 0.008 0.000 0.204 92 K C 0.934 177.334 176.600 -0.333 0.000 1.047 92 K CA 1.986 58.111 56.287 -0.269 0.000 0.935 92 K CB -0.006 32.405 32.500 -0.148 0.000 0.728 92 K HN 0.652 nan 8.250 nan 0.000 0.452 93 D N -1.473 118.814 120.400 -0.189 0.000 2.363 93 D HA -0.128 4.517 4.640 0.008 0.000 0.220 93 D C 0.002 176.298 176.300 -0.007 0.000 0.994 93 D CA 0.380 54.329 54.000 -0.084 0.000 0.890 93 D CB -0.080 40.704 40.800 -0.028 0.000 0.906 93 D HN 0.170 nan 8.370 nan 0.000 0.530 94 H N -1.163 117.897 119.070 -0.018 0.000 3.109 94 H HA -0.157 4.404 4.556 0.008 0.000 0.245 94 H C 0.775 176.094 175.328 -0.015 0.000 1.187 94 H CA 0.955 56.992 56.048 -0.018 0.000 1.136 94 H CB -2.052 27.701 29.762 -0.015 0.000 1.243 94 H HN 0.478 nan 8.280 nan 0.000 0.328 95 S N -0.613 115.122 115.700 0.058 0.000 2.631 95 S HA 0.453 4.927 4.470 0.008 0.000 0.217 95 S C 1.301 175.914 174.600 0.022 0.000 0.958 95 S CA 0.765 58.988 58.200 0.037 0.000 0.920 95 S CB 1.275 64.485 63.200 0.018 0.000 0.776 95 S HN 1.027 nan 8.310 nan 0.000 0.517 96 G N 0.151 108.964 108.800 0.021 0.000 2.340 96 G HA2 0.213 4.177 3.960 0.008 0.000 0.282 96 G HA3 0.213 4.177 3.960 0.008 0.000 0.282 96 G C -2.154 172.745 174.900 -0.003 0.000 1.312 96 G CA -1.067 44.039 45.100 0.010 0.000 0.942 96 G HN 0.294 nan 8.290 nan 0.000 0.495 97 Q N -0.795 119.004 119.800 -0.002 0.000 2.306 97 Q HA 0.561 4.905 4.340 0.008 0.000 0.265 97 Q C 0.962 176.973 176.000 0.019 0.000 1.022 97 Q CA -0.470 55.330 55.803 -0.004 0.000 0.853 97 Q CB 2.595 31.326 28.738 -0.012 0.000 1.327 97 Q HN 1.217 nan 8.270 nan 0.000 0.449 98 V N -1.402 118.533 119.914 0.035 0.000 3.644 98 V HA 0.416 4.541 4.120 0.008 0.000 0.267 98 V C -0.135 176.073 176.094 0.190 0.000 1.277 98 V CA 0.467 62.807 62.300 0.067 0.000 1.096 98 V CB 0.197 32.028 31.823 0.013 0.000 0.828 98 V HN 0.603 nan 8.190 nan 0.000 0.446 99 F N 0.940 120.877 119.950 -0.021 0.000 2.672 99 F HA 0.714 5.245 4.527 0.007 0.000 0.311 99 F C -0.912 174.909 175.800 0.035 0.000 1.113 99 F CA -0.085 57.931 58.000 0.028 0.000 0.996 99 F CB 1.592 40.607 39.000 0.025 0.000 1.286 99 F HN 0.219 nan 8.300 nan 0.000 0.441 100 S N 3.352 118.589 115.700 -0.772 0.000 2.547 100 S HA 0.835 5.309 4.470 0.008 0.000 0.270 100 S C -2.399 171.808 174.600 -0.655 0.000 1.150 100 S CA -0.779 57.049 58.200 -0.620 0.000 0.850 100 S CB 1.631 64.686 63.200 -0.241 0.000 1.118 100 S HN 0.747 nan 8.310 nan 0.000 0.461 101 V N 2.028 121.694 119.914 -0.413 0.000 2.443 101 V HA 0.651 4.776 4.120 0.008 0.000 0.293 101 V C -0.876 175.154 176.094 -0.106 0.000 1.021 101 V CA -0.522 61.647 62.300 -0.219 0.000 0.848 101 V CB 1.379 33.116 31.823 -0.145 0.000 0.998 101 V HN 0.853 nan 8.190 nan 0.000 0.424 102 V N 3.433 123.315 119.914 -0.053 0.000 2.487 102 V HA 0.424 4.549 4.120 0.008 0.000 0.298 102 V C 0.282 176.393 176.094 0.027 0.000 1.028 102 V CA -0.463 61.834 62.300 -0.004 0.000 0.860 102 V CB 2.177 33.994 31.823 -0.009 0.000 0.991 102 V HN 0.832 nan 8.190 nan 0.000 0.427 103 S N 4.363 120.106 115.700 0.071 0.000 2.405 103 S HA 0.181 4.655 4.470 0.008 0.000 0.291 103 S C 0.117 174.747 174.600 0.049 0.000 1.137 103 S CA -0.426 57.822 58.200 0.079 0.000 1.061 103 S CB -0.298 62.996 63.200 0.155 0.000 1.001 103 S HN 0.742 nan 8.310 nan 0.000 0.507 104 N N 4.284 123.000 118.700 0.026 0.000 2.558 104 N HA 0.271 5.016 4.740 0.008 0.000 0.233 104 N C 1.081 176.591 175.510 0.000 0.000 1.038 104 N CA -0.164 52.891 53.050 0.008 0.000 0.934 104 N CB 0.783 39.273 38.487 0.006 0.000 1.175 104 N HN 0.741 nan 8.380 nan 0.000 0.512 105 G N 2.529 111.321 108.800 -0.013 0.000 2.534 105 G HA2 -0.154 3.811 3.960 0.008 0.000 0.217 105 G HA3 -0.154 3.811 3.960 0.008 0.000 0.217 105 G C 1.451 176.339 174.900 -0.020 0.000 1.128 105 G CA 0.398 45.485 45.100 -0.021 0.000 0.784 105 G HN 0.407 nan 8.290 nan 0.000 0.542 106 K N 0.604 120.993 120.400 -0.019 0.000 2.116 106 K HA 0.173 4.498 4.320 0.008 0.000 0.203 106 K C 2.449 179.043 176.600 -0.010 0.000 1.052 106 K CA 1.035 57.312 56.287 -0.017 0.000 0.952 106 K CB -0.036 32.454 32.500 -0.017 0.000 0.729 106 K HN 0.267 nan 8.250 nan 0.000 0.446 107 A N -0.245 122.571 122.820 -0.006 0.000 2.252 107 A HA 0.318 4.643 4.320 0.008 0.000 0.213 107 A C 1.074 178.658 177.584 0.001 0.000 1.188 107 A CA 0.774 52.810 52.037 -0.002 0.000 0.863 107 A CB 0.176 19.177 19.000 0.000 0.000 0.893 107 A HN 0.292 nan 8.150 nan 0.000 0.495 108 G N 0.250 109.050 108.800 0.001 0.000 2.225 108 G HA2 -0.123 3.841 3.960 0.008 0.000 0.264 108 G HA3 -0.123 3.841 3.960 0.008 0.000 0.264 108 G C 0.270 175.176 174.900 0.009 0.000 1.060 108 G CA 1.013 46.116 45.100 0.004 0.000 0.833 108 G HN 1.614 nan 8.290 nan 0.000 0.498 109 T N -3.428 111.132 114.554 0.011 0.000 2.838 109 T HA 0.753 5.108 4.350 0.008 0.000 0.292 109 T C -0.795 173.918 174.700 0.021 0.000 1.113 109 T CA -0.898 61.210 62.100 0.014 0.000 1.008 109 T CB 2.459 71.335 68.868 0.012 0.000 1.259 109 T HN 1.184 nan 8.240 nan 0.000 0.520 110 L N 1.869 123.106 121.223 0.023 0.000 2.318 110 L HA 0.533 4.878 4.340 0.008 0.000 0.277 110 L C -1.453 175.433 176.870 0.026 0.000 1.008 110 L CA -0.374 54.483 54.840 0.029 0.000 0.846 110 L CB 0.798 42.879 42.059 0.036 0.000 1.220 110 L HN 0.624 nan 8.230 nan 0.000 0.423 111 D N 5.842 126.253 120.400 0.017 0.000 2.225 111 D HA 0.407 5.052 4.640 0.008 0.000 0.248 111 D C -0.502 175.802 176.300 0.007 0.000 1.096 111 D CA 0.254 54.263 54.000 0.015 0.000 0.863 111 D CB 1.773 42.577 40.800 0.007 0.000 1.156 111 D HN 0.419 nan 8.370 nan 0.000 0.450 112 L N 1.682 122.926 121.223 0.036 0.000 2.298 112 L HA 0.346 4.690 4.340 0.008 0.000 0.284 112 L C -0.004 176.918 176.870 0.086 0.000 1.013 112 L CA -0.550 54.325 54.840 0.059 0.000 0.824 112 L CB 1.371 43.521 42.059 0.152 0.000 1.221 112 L HN 0.095 nan 8.230 nan 0.000 0.418 113 S N 4.046 119.767 115.700 0.035 0.000 2.454 113 S HA 0.799 5.274 4.470 0.008 0.000 0.306 113 S C -0.614 174.126 174.600 0.233 0.000 1.100 113 S CA -0.523 57.733 58.200 0.094 0.000 1.087 113 S CB 1.780 64.993 63.200 0.022 0.000 1.019 113 S HN 0.248 nan 8.310 nan 0.000 0.480 114 L N 2.420 123.807 121.223 0.273 0.000 2.408 114 L HA 0.565 4.910 4.340 0.008 0.000 0.268 114 L C -0.149 176.861 176.870 0.234 0.000 0.986 114 L CA -0.170 54.867 54.840 0.329 0.000 0.820 114 L CB 2.197 44.447 42.059 0.317 0.000 1.303 114 L HN 0.551 nan 8.230 nan 0.000 0.411 115 T N 2.162 116.821 114.554 0.175 0.000 2.815 115 T HA 0.553 4.908 4.350 0.008 0.000 0.289 115 T C -0.682 174.078 174.700 0.100 0.000 1.000 115 T CA -0.365 61.798 62.100 0.105 0.000 0.958 115 T CB 1.414 70.312 68.868 0.050 0.000 0.944 115 T HN 0.184 nan 8.240 nan 0.000 0.442 116 V N 5.341 125.327 119.914 0.120 0.000 2.257 116 V HA 0.360 4.485 4.120 0.008 0.000 0.269 116 V C 0.306 176.439 176.094 0.065 0.000 1.040 116 V CA -0.497 61.861 62.300 0.097 0.000 0.813 116 V CB 0.749 32.650 31.823 0.129 0.000 1.065 116 V HN 0.959 nan 8.190 nan 0.000 0.457 117 Q N 3.508 123.329 119.800 0.035 0.000 2.430 117 Q HA -0.260 4.085 4.340 0.008 0.000 0.365 117 Q C 1.147 177.155 176.000 0.013 0.000 1.399 117 Q CA 1.285 57.100 55.803 0.020 0.000 1.050 117 Q CB -0.964 27.787 28.738 0.021 0.000 1.201 117 Q HN 1.509 nan 8.270 nan 0.000 0.320 118 G N 2.167 110.968 108.800 0.001 0.000 2.990 118 G HA2 -0.372 3.593 3.960 0.008 0.000 0.225 118 G HA3 -0.372 3.593 3.960 0.008 0.000 0.225 118 G C -0.150 174.725 174.900 -0.041 0.000 1.304 118 G CA 0.452 45.544 45.100 -0.014 0.000 0.816 118 G HN 0.451 nan 8.290 nan 0.000 0.528 119 K N 2.138 122.512 120.400 -0.044 0.000 2.382 119 K HA 0.456 4.780 4.320 0.008 0.000 0.286 119 K C 0.376 176.810 176.600 -0.276 0.000 1.062 119 K CA 0.220 56.414 56.287 -0.155 0.000 1.000 119 K CB 1.061 33.523 32.500 -0.065 0.000 0.954 119 K HN 0.557 nan 8.250 nan 0.000 0.470 120 Q N 3.237 122.843 119.800 -0.323 0.000 2.271 120 Q HA 0.195 4.540 4.340 0.008 0.000 0.258 120 Q C -1.102 174.659 176.000 -0.399 0.000 0.936 120 Q CA -0.776 54.887 55.803 -0.233 0.000 0.909 120 Q CB 0.687 29.368 28.738 -0.095 0.000 1.253 120 Q HN 0.644 nan 8.270 nan 0.000 0.440 121 H N 1.089 120.188 119.070 0.049 0.000 2.529 121 H HA 0.535 5.092 4.556 0.001 0.000 0.348 121 H C -1.055 174.305 175.328 0.054 0.000 1.079 121 H CA -0.677 55.398 56.048 0.046 0.000 1.198 121 H CB 1.956 31.747 29.762 0.048 0.000 1.521 121 H HN 0.288 nan 8.280 nan 0.000 0.514 122 V N 3.839 123.837 119.914 0.140 0.000 2.588 122 V HA 0.494 4.618 4.120 0.008 0.000 0.304 122 V C -0.487 175.657 176.094 0.083 0.000 1.042 122 V CA -0.883 61.474 62.300 0.095 0.000 0.877 122 V CB 1.704 33.557 31.823 0.050 0.000 0.996 122 V HN 0.662 nan 8.190 nan 0.000 0.425 123 V N 1.338 121.298 119.914 0.076 0.000 2.735 123 V HA 0.795 4.920 4.120 0.008 0.000 0.310 123 V C -0.215 175.905 176.094 0.044 0.000 1.061 123 V CA -0.536 61.798 62.300 0.056 0.000 0.913 123 V CB 1.964 33.819 31.823 0.054 0.000 1.005 123 V HN 0.694 nan 8.190 nan 0.000 0.428 124 S N 2.061 117.780 115.700 0.031 0.000 2.451 124 S HA 0.662 5.136 4.470 0.008 0.000 0.301 124 S C -0.332 174.279 174.600 0.019 0.000 1.116 124 S CA -0.524 57.690 58.200 0.024 0.000 1.093 124 S CB 1.706 64.916 63.200 0.017 0.000 1.017 124 S HN 0.715 nan 8.310 nan 0.000 0.482 125 V N 4.513 124.438 119.914 0.018 0.000 2.334 125 V HA 0.198 4.323 4.120 0.008 0.000 0.267 125 V C 0.516 176.614 176.094 0.006 0.000 1.040 125 V CA -0.446 61.859 62.300 0.009 0.000 0.866 125 V CB 0.334 32.164 31.823 0.012 0.000 1.019 125 V HN 0.834 nan 8.190 nan 0.000 0.468 126 E N 3.522 123.722 120.200 0.001 0.000 2.391 126 E HA 0.227 4.581 4.350 0.008 0.000 0.255 126 E C 0.123 176.722 176.600 -0.002 0.000 1.187 126 E CA -0.355 56.045 56.400 0.001 0.000 0.941 126 E CB 0.331 30.031 29.700 -0.001 0.000 1.010 126 E HN 0.664 nan 8.360 nan 0.000 0.458 127 E N -1.091 119.109 120.200 0.001 0.000 2.252 127 E HA -0.228 4.127 4.350 0.008 0.000 0.218 127 E C -1.133 175.470 176.600 0.005 0.000 1.253 127 E CA 0.294 56.695 56.400 0.002 0.000 0.705 127 E CB -1.260 28.438 29.700 -0.003 0.000 1.172 127 E HN 0.477 nan 8.360 nan 0.000 0.369 128 A N 1.757 124.584 122.820 0.011 0.000 3.159 128 A HA 0.336 4.661 4.320 0.008 0.000 0.330 128 A C -0.354 177.244 177.584 0.023 0.000 1.032 128 A CA -0.551 51.497 52.037 0.019 0.000 0.841 128 A CB 0.602 19.614 19.000 0.020 0.000 1.093 128 A HN 0.161 nan 8.150 nan 0.000 0.478 129 L N 2.304 123.540 121.223 0.022 0.000 2.401 129 L HA 0.226 4.570 4.340 0.008 0.000 0.283 129 L C 0.278 177.166 176.870 0.029 0.000 1.151 129 L CA 0.053 54.905 54.840 0.020 0.000 0.942 129 L CB 0.480 42.549 42.059 0.015 0.000 1.283 129 L HN 0.575 nan 8.230 nan 0.000 0.442 130 L N 3.159 124.403 121.223 0.035 0.000 2.616 130 L HA 0.241 4.585 4.340 0.008 0.000 0.229 130 L C 1.667 178.560 176.870 0.037 0.000 1.110 130 L CA 0.478 55.348 54.840 0.050 0.000 0.884 130 L CB -0.268 41.834 42.059 0.072 0.000 1.115 130 L HN 0.615 nan 8.230 nan 0.000 0.481 131 A N -0.585 122.242 122.820 0.012 0.000 2.988 131 A HA 0.309 4.634 4.320 0.008 0.000 0.288 131 A C 0.740 178.306 177.584 -0.031 0.000 1.385 131 A CA -0.029 51.994 52.037 -0.023 0.000 1.001 131 A CB -1.146 17.829 19.000 -0.042 0.000 1.071 131 A HN 0.278 nan 8.150 nan 0.000 0.608 132 T N -2.583 111.961 114.554 -0.017 0.000 3.389 132 T HA 0.418 4.772 4.350 0.008 0.000 0.238 132 T C 1.325 176.009 174.700 -0.028 0.000 1.178 132 T CA 0.245 62.335 62.100 -0.015 0.000 1.117 132 T CB -0.155 68.715 68.868 0.004 0.000 1.177 132 T HN 1.237 nan 8.240 nan 0.000 0.653 133 G N 1.425 110.191 108.800 -0.056 0.000 2.332 133 G HA2 -0.278 3.687 3.960 0.008 0.000 0.302 133 G HA3 -0.278 3.687 3.960 0.008 0.000 0.302 133 G C 0.229 175.077 174.900 -0.086 0.000 1.005 133 G CA 0.723 45.777 45.100 -0.077 0.000 0.713 133 G HN 0.628 nan 8.290 nan 0.000 0.526 134 Q N -1.987 117.775 119.800 -0.063 0.000 2.445 134 Q HA 0.461 4.805 4.340 0.008 0.000 0.281 134 Q C -0.370 175.600 176.000 -0.049 0.000 1.101 134 Q CA -1.114 54.669 55.803 -0.033 0.000 0.833 134 Q CB 0.819 29.587 28.738 0.050 0.000 1.416 134 Q HN 0.337 nan 8.270 nan 0.000 0.451 135 W N 1.643 122.976 121.300 0.056 0.000 2.322 135 W HA 0.105 4.769 4.660 0.008 0.000 0.328 135 W C 0.705 177.258 176.519 0.058 0.000 1.395 135 W CA 0.559 57.942 57.345 0.063 0.000 1.267 135 W CB 0.525 30.016 29.460 0.052 0.000 1.259 135 W HN -0.056 nan 8.180 nan 0.000 0.560 136 K N 2.094 122.676 120.400 0.303 0.000 2.385 136 K HA 0.529 4.854 4.320 0.008 0.000 0.248 136 K C -0.645 176.098 176.600 0.237 0.000 0.955 136 K CA -0.875 55.538 56.287 0.209 0.000 0.816 136 K CB 2.052 34.630 32.500 0.129 0.000 1.250 136 K HN 0.383 nan 8.250 nan 0.000 0.434 137 S N 1.446 117.247 115.700 0.169 0.000 2.521 137 S HA 0.737 5.212 4.470 0.008 0.000 0.295 137 S C -0.205 174.461 174.600 0.110 0.000 1.098 137 S CA -0.857 57.428 58.200 0.142 0.000 0.999 137 S CB 0.696 63.962 63.200 0.110 0.000 1.034 137 S HN 0.562 nan 8.310 nan 0.000 0.483 138 I N -0.104 120.523 120.570 0.095 0.000 2.740 138 I HA 0.790 4.965 4.170 0.008 0.000 0.303 138 I C -1.186 174.984 176.117 0.089 0.000 1.044 138 I CA -0.692 60.665 61.300 0.095 0.000 1.064 138 I CB 2.480 40.529 38.000 0.082 0.000 1.249 138 I HN 0.535 nan 8.210 nan 0.000 0.433 139 T N 6.561 121.197 114.554 0.137 0.000 2.930 139 T HA 0.464 4.819 4.350 0.008 0.000 0.313 139 T C -0.847 173.994 174.700 0.235 0.000 1.019 139 T CA -0.241 61.948 62.100 0.148 0.000 1.004 139 T CB 1.022 69.955 68.868 0.108 0.000 0.987 139 T HN 0.525 nan 8.240 nan 0.000 0.456 140 L N 4.717 126.059 121.223 0.199 0.000 2.280 140 L HA 0.743 5.087 4.340 0.008 0.000 0.287 140 L C -1.387 175.653 176.870 0.283 0.000 1.023 140 L CA -0.798 54.178 54.840 0.225 0.000 0.819 140 L CB 0.518 42.697 42.059 0.199 0.000 1.212 140 L HN 0.535 nan 8.230 nan 0.000 0.420 141 F N 5.998 125.993 119.950 0.075 0.000 2.411 141 F HA 0.708 5.240 4.527 0.010 0.000 0.352 141 F C -0.933 174.786 175.800 -0.135 0.000 1.123 141 F CA -0.677 57.315 58.000 -0.014 0.000 1.044 141 F CB 1.421 40.452 39.000 0.051 0.000 1.135 141 F HN 0.218 nan 8.300 nan 0.000 0.461 142 V N 6.033 125.416 119.914 -0.885 0.000 2.588 142 V HA 0.522 4.647 4.120 0.008 0.000 0.304 142 V C -0.971 174.493 176.094 -1.051 0.000 1.042 142 V CA -0.633 61.130 62.300 -0.896 0.000 0.877 142 V CB 1.739 32.960 31.823 -1.003 0.000 0.996 142 V HN 0.757 nan 8.190 nan 0.000 0.425 143 Q N 3.118 122.478 119.800 -0.732 0.000 2.281 143 Q HA 0.463 4.807 4.340 0.008 0.000 0.263 143 Q C -0.196 175.622 176.000 -0.303 0.000 0.989 143 Q CA -0.293 55.189 55.803 -0.534 0.000 0.852 143 Q CB 1.564 29.982 28.738 -0.532 0.000 1.337 143 Q HN 0.789 nan 8.270 nan 0.000 0.418 144 E N 1.297 121.361 120.200 -0.227 0.000 3.229 144 E HA -0.259 4.096 4.350 0.008 0.000 0.354 144 E C -0.347 176.167 176.600 -0.144 0.000 1.487 144 E CA 1.940 58.252 56.400 -0.147 0.000 1.617 144 E CB -0.858 28.778 29.700 -0.106 0.000 1.768 144 E HN 0.993 nan 8.360 nan 0.000 0.497 145 D N 1.830 122.165 120.400 -0.108 0.000 2.491 145 D HA 0.153 4.797 4.640 0.008 0.000 0.228 145 D C 0.096 176.344 176.300 -0.087 0.000 1.183 145 D CA 0.091 54.038 54.000 -0.089 0.000 0.827 145 D CB -0.155 40.603 40.800 -0.069 0.000 0.989 145 D HN 0.118 nan 8.370 nan 0.000 0.494 146 R N 0.234 120.661 120.500 -0.122 0.000 2.494 146 R HA 0.747 5.092 4.340 0.008 0.000 0.305 146 R C -0.869 175.347 176.300 -0.141 0.000 0.959 146 R CA -0.833 55.204 56.100 -0.104 0.000 0.864 146 R CB 2.269 32.520 30.300 -0.083 0.000 1.159 146 R HN 0.094 nan 8.270 nan 0.000 0.446 147 A N 3.032 125.805 122.820 -0.079 0.000 2.343 147 A HA 0.426 4.751 4.320 0.008 0.000 0.316 147 A C -0.906 176.666 177.584 -0.020 0.000 1.104 147 A CA -0.687 51.312 52.037 -0.063 0.000 0.768 147 A CB 1.321 20.310 19.000 -0.019 0.000 1.213 147 A HN 0.682 nan 8.150 nan 0.000 0.456 148 Q N 0.995 120.809 119.800 0.023 0.000 2.321 148 Q HA 0.566 4.910 4.340 0.008 0.000 0.270 148 Q C -1.626 174.379 176.000 0.009 0.000 1.032 148 Q CA -0.701 55.108 55.803 0.011 0.000 0.784 148 Q CB 2.711 31.528 28.738 0.131 0.000 1.264 148 Q HN 0.655 nan 8.270 nan 0.000 0.448 149 L N 2.440 123.583 121.223 -0.133 0.000 2.365 149 L HA 0.554 4.899 4.340 0.008 0.000 0.273 149 L C -1.985 174.752 176.870 -0.222 0.000 1.000 149 L CA -0.431 54.372 54.840 -0.061 0.000 0.819 149 L CB 1.241 43.294 42.059 -0.010 0.000 1.284 149 L HN 0.493 nan 8.230 nan 0.000 0.418 150 Y N 5.351 125.679 120.300 0.048 0.000 2.326 150 Y HA 0.562 5.117 4.550 0.008 0.000 0.329 150 Y C -0.377 175.546 175.900 0.037 0.000 0.973 150 Y CA -0.608 57.514 58.100 0.035 0.000 1.162 150 Y CB 1.517 39.992 38.460 0.025 0.000 1.147 150 Y HN 0.399 nan 8.280 nan 0.000 0.456 151 I N 4.610 125.275 120.570 0.160 0.000 2.315 151 I HA 0.170 4.344 4.170 0.008 0.000 0.291 151 I C -0.018 176.170 176.117 0.117 0.000 1.006 151 I CA -0.152 61.220 61.300 0.119 0.000 1.265 151 I CB 0.726 38.775 38.000 0.082 0.000 1.387 151 I HN 0.747 nan 8.210 nan 0.000 0.475 152 D N 3.369 123.833 120.400 0.107 0.000 3.740 152 D HA -0.302 4.343 4.640 0.008 0.000 0.147 152 D C -0.094 176.254 176.300 0.081 0.000 0.885 152 D CA 1.325 55.377 54.000 0.086 0.000 1.051 152 D CB -0.513 40.336 40.800 0.080 0.000 0.480 152 D HN 0.509 nan 8.370 nan 0.000 0.469 153 c N 2.479 121.122 118.600 0.070 0.000 2.787 153 c HA 0.523 5.098 4.570 0.008 0.000 0.265 153 c C 0.133 174.270 174.090 0.077 0.000 1.190 153 c CA -0.346 56.022 56.329 0.065 0.000 1.616 153 c CB -0.713 41.820 42.510 0.038 0.000 1.732 153 c HN 0.176 nan 8.230 nan 0.000 0.433 154 E N 0.345 120.611 120.200 0.109 0.000 2.445 154 E HA 0.333 4.688 4.350 0.008 0.000 0.273 154 E C -0.732 175.932 176.600 0.107 0.000 0.961 154 E CA -0.966 55.488 56.400 0.090 0.000 0.807 154 E CB 1.365 31.106 29.700 0.069 0.000 1.362 154 E HN 0.369 nan 8.360 nan 0.000 0.453 155 K N 2.234 122.670 120.400 0.060 0.000 2.524 155 K HA 0.002 4.326 4.320 0.008 0.000 0.279 155 K C -0.065 176.517 176.600 -0.030 0.000 0.993 155 K CA 0.054 56.361 56.287 0.032 0.000 1.030 155 K CB 0.390 32.897 32.500 0.011 0.000 0.891 155 K HN 0.552 nan 8.250 nan 0.000 0.488 156 M N 3.008 122.533 119.600 -0.124 0.000 2.242 156 M HA 0.176 4.661 4.480 0.008 0.000 0.344 156 M C -0.890 175.263 176.300 -0.245 0.000 1.140 156 M CA 0.163 55.213 55.300 -0.416 0.000 1.160 156 M CB 1.118 33.220 32.600 -0.830 0.000 1.491 156 M HN 0.411 nan 8.290 nan 0.000 0.459 157 E N 3.224 123.281 120.200 -0.237 0.000 2.207 157 E HA 0.532 4.886 4.350 0.008 0.000 0.270 157 E C -1.215 175.311 176.600 -0.124 0.000 0.927 157 E CA -0.657 55.667 56.400 -0.126 0.000 0.799 157 E CB 1.588 31.243 29.700 -0.074 0.000 1.172 157 E HN 0.743 nan 8.360 nan 0.000 0.404 158 N N -0.068 118.587 118.700 -0.074 0.000 2.321 158 N HA 0.759 5.504 4.740 0.008 0.000 0.290 158 N C -1.210 174.283 175.510 -0.027 0.000 1.212 158 N CA -0.669 52.350 53.050 -0.052 0.000 0.767 158 N CB 2.409 40.869 38.487 -0.044 0.000 1.494 158 N HN 0.503 nan 8.380 nan 0.000 0.479 159 A N 0.520 123.329 122.820 -0.019 0.000 2.612 159 A HA 0.470 4.795 4.320 0.008 0.000 0.293 159 A C -1.428 176.150 177.584 -0.011 0.000 1.075 159 A CA -0.666 51.367 52.037 -0.008 0.000 0.680 159 A CB 1.840 20.843 19.000 0.005 0.000 1.279 159 A HN 0.557 nan 8.150 nan 0.000 0.411 160 E N 0.862 121.058 120.200 -0.007 0.000 2.195 160 E HA 0.537 4.891 4.350 0.008 0.000 0.271 160 E C -1.100 175.495 176.600 -0.009 0.000 0.923 160 E CA -0.577 55.814 56.400 -0.016 0.000 0.790 160 E CB 1.884 31.574 29.700 -0.018 0.000 1.155 160 E HN 0.559 nan 8.360 nan 0.000 0.402 161 L N 1.818 123.029 121.223 -0.021 0.000 2.334 161 L HA 0.204 4.549 4.340 0.008 0.000 0.277 161 L C 0.953 177.787 176.870 -0.059 0.000 1.075 161 L CA -0.276 54.555 54.840 -0.016 0.000 0.804 161 L CB 0.774 42.828 42.059 -0.009 0.000 1.174 161 L HN 0.584 nan 8.230 nan 0.000 0.438 162 D N 0.862 121.203 120.400 -0.099 0.000 2.378 162 D HA 0.058 4.702 4.640 0.008 0.000 0.227 162 D C -0.264 175.884 176.300 -0.254 0.000 1.012 162 D CA 0.584 54.469 54.000 -0.191 0.000 0.905 162 D CB 0.473 41.102 40.800 -0.285 0.000 0.895 162 D HN 0.139 nan 8.370 nan 0.000 0.532 163 V N -0.322 119.480 119.914 -0.187 0.000 3.120 163 V HA 0.332 4.457 4.120 0.008 0.000 0.303 163 V C -2.481 173.569 176.094 -0.073 0.000 1.238 163 V CA -2.025 60.192 62.300 -0.139 0.000 1.008 163 V CB 2.419 34.146 31.823 -0.159 0.000 1.064 163 V HN -0.131 nan 8.190 nan 0.000 0.434 164 P HA 0.225 nan 4.420 nan 0.000 0.271 164 P C 0.650 177.925 177.300 -0.042 0.000 1.216 164 P CA 0.023 63.088 63.100 -0.059 0.000 0.776 164 P CB 0.638 32.306 31.700 -0.053 0.000 0.881 165 I N 3.010 123.536 120.570 -0.074 0.000 2.264 165 I HA -0.273 3.902 4.170 0.008 0.000 0.248 165 I C 1.981 178.108 176.117 0.016 0.000 1.111 165 I CA 1.685 62.950 61.300 -0.058 0.000 1.382 165 I CB -0.686 37.205 38.000 -0.182 0.000 1.060 165 I HN 0.392 nan 8.210 nan 0.000 0.418 166 Q N 0.112 119.893 119.800 -0.033 0.000 2.364 166 Q HA -0.141 4.204 4.340 0.008 0.000 0.207 166 Q C 1.953 177.995 176.000 0.070 0.000 0.970 166 Q CA 1.649 57.461 55.803 0.014 0.000 0.888 166 Q CB -1.190 27.521 28.738 -0.045 0.000 0.951 166 Q HN 0.677 nan 8.270 nan 0.000 0.469 167 S N -0.209 115.515 115.700 0.040 0.000 2.507 167 S HA -0.014 4.461 4.470 0.008 0.000 0.235 167 S C 1.819 176.447 174.600 0.047 0.000 0.988 167 S CA 0.681 58.901 58.200 0.033 0.000 0.944 167 S CB -0.097 63.112 63.200 0.015 0.000 0.762 167 S HN 0.189 nan 8.310 nan 0.000 0.526 168 V N -0.058 119.905 119.914 0.080 0.000 2.685 168 V HA 0.272 4.396 4.120 0.008 0.000 0.244 168 V C 0.439 176.486 176.094 -0.078 0.000 1.054 168 V CA 0.648 62.953 62.300 0.008 0.000 1.076 168 V CB -0.540 31.265 31.823 -0.029 0.000 0.725 168 V HN 0.511 nan 8.190 nan 0.000 0.467 169 F N 2.296 122.188 119.950 -0.097 0.000 2.626 169 F HA 0.249 4.780 4.527 0.007 0.000 0.353 169 F C 1.315 177.053 175.800 -0.103 0.000 1.230 169 F CA -0.635 57.297 58.000 -0.113 0.000 1.298 169 F CB -0.819 38.089 39.000 -0.154 0.000 1.670 169 F HN 0.088 nan 8.300 nan 0.000 0.633 170 T N -2.240 112.319 114.554 0.008 0.000 2.813 170 T HA 0.185 4.539 4.350 0.008 0.000 0.297 170 T C 1.666 176.347 174.700 -0.030 0.000 1.036 170 T CA -0.730 61.365 62.100 -0.007 0.000 1.044 170 T CB 0.967 69.824 68.868 -0.018 0.000 0.993 170 T HN 0.488 nan 8.240 nan 0.000 0.535 171 R N 1.107 121.588 120.500 -0.032 0.000 2.117 171 R HA -0.107 4.237 4.340 0.008 0.000 0.243 171 R C 1.571 177.839 176.300 -0.054 0.000 1.143 171 R CA 1.874 57.947 56.100 -0.045 0.000 0.968 171 R CB -0.381 29.898 30.300 -0.034 0.000 0.863 171 R HN 0.857 nan 8.270 nan 0.000 0.444 172 D N 0.340 120.716 120.400 -0.040 0.000 2.388 172 D HA -0.043 4.601 4.640 0.008 0.000 0.221 172 D C 1.599 177.886 176.300 -0.023 0.000 1.133 172 D CA -0.097 53.885 54.000 -0.030 0.000 0.831 172 D CB 0.136 40.925 40.800 -0.019 0.000 0.962 172 D HN 0.062 nan 8.370 nan 0.000 0.502 173 L N 1.925 123.124 121.223 -0.040 0.000 2.043 173 L HA -0.113 4.232 4.340 0.008 0.000 0.212 173 L C 2.368 179.301 176.870 0.106 0.000 1.075 173 L CA 2.043 56.878 54.840 -0.008 0.000 0.752 173 L CB -0.853 41.159 42.059 -0.079 0.000 0.891 173 L HN 0.132 nan 8.230 nan 0.000 0.432 174 A N -1.418 121.461 122.820 0.099 0.000 2.131 174 A HA -0.171 4.154 4.320 0.008 0.000 0.220 174 A C 2.340 180.008 177.584 0.140 0.000 1.158 174 A CA 1.648 53.846 52.037 0.268 0.000 0.665 174 A CB -0.866 18.215 19.000 0.135 0.000 0.795 174 A HN 0.673 nan 8.150 nan 0.000 0.460 175 S N -0.702 115.034 115.700 0.060 0.000 2.548 175 S HA 0.165 4.640 4.470 0.008 0.000 0.215 175 S C 1.305 175.910 174.600 0.009 0.000 0.976 175 S CA 0.542 58.759 58.200 0.027 0.000 0.908 175 S CB -0.458 62.748 63.200 0.010 0.000 0.781 175 S HN 0.913 nan 8.310 nan 0.000 0.519 176 I N -2.963 117.613 120.570 0.010 0.000 4.439 176 I HA 0.726 4.901 4.170 0.008 0.000 0.331 176 I C 0.229 176.323 176.117 -0.039 0.000 1.345 176 I CA -0.659 60.630 61.300 -0.018 0.000 1.193 176 I CB 0.732 38.722 38.000 -0.017 0.000 1.221 176 I HN 0.274 nan 8.210 nan 0.000 0.429 177 A N 1.999 124.806 122.820 -0.022 0.000 2.594 177 A HA 0.900 5.225 4.320 0.008 0.000 0.291 177 A C -1.014 176.465 177.584 -0.174 0.000 1.105 177 A CA -0.846 51.140 52.037 -0.085 0.000 0.694 177 A CB 1.513 20.473 19.000 -0.067 0.000 1.291 177 A HN 0.397 nan 8.150 nan 0.000 0.410 178 R N 0.305 120.616 120.500 -0.315 0.000 2.725 178 R HA 0.731 5.076 4.340 0.008 0.000 0.277 178 R C -1.655 174.291 176.300 -0.590 0.000 0.987 178 R CA -0.810 54.978 56.100 -0.520 0.000 0.901 178 R CB 1.419 31.544 30.300 -0.291 0.000 1.207 178 R HN 0.609 nan 8.270 nan 0.000 0.463 179 L N 2.362 123.082 121.223 -0.839 0.000 2.313 179 L HA 0.394 4.739 4.340 0.008 0.000 0.282 179 L C -0.668 176.043 176.870 -0.265 0.000 1.092 179 L CA 0.133 54.661 54.840 -0.519 0.000 0.831 179 L CB 0.420 42.175 42.059 -0.506 0.000 1.159 179 L HN 0.570 nan 8.230 nan 0.000 0.442 180 R N 5.314 125.709 120.500 -0.175 0.000 2.778 180 R HA 0.569 4.913 4.340 0.008 0.000 0.277 180 R C -1.095 175.133 176.300 -0.121 0.000 0.977 180 R CA -0.819 55.207 56.100 -0.124 0.000 0.950 180 R CB 2.068 32.314 30.300 -0.090 0.000 1.165 180 R HN 0.775 nan 8.270 nan 0.000 0.474 181 I N 0.434 120.920 120.570 -0.139 0.000 2.509 181 I HA 0.344 4.519 4.170 0.008 0.000 0.293 181 I C 0.406 176.453 176.117 -0.117 0.000 1.020 181 I CA 0.259 61.437 61.300 -0.203 0.000 1.088 181 I CB 1.619 39.360 38.000 -0.432 0.000 1.267 181 I HN 0.875 nan 8.210 nan 0.000 0.430 182 A N 4.660 127.423 122.820 -0.096 0.000 3.153 182 A HA -0.281 4.043 4.320 0.008 0.000 0.265 182 A C 0.461 178.085 177.584 0.067 0.000 1.212 182 A CA 1.598 53.652 52.037 0.028 0.000 1.018 182 A CB -1.866 17.191 19.000 0.095 0.000 1.130 182 A HN 0.720 nan 8.150 nan 0.000 0.873 183 K N -0.039 120.370 120.400 0.015 0.000 2.339 183 K HA 0.534 4.858 4.320 0.008 0.000 0.264 183 K C 0.638 177.240 176.600 0.004 0.000 0.986 183 K CA 0.201 56.499 56.287 0.018 0.000 0.866 183 K CB 0.898 33.402 32.500 0.007 0.000 1.103 183 K HN 0.574 nan 8.250 nan 0.000 0.441 184 G N 1.757 110.565 108.800 0.014 0.000 2.671 184 G HA2 0.453 4.417 3.960 0.008 0.000 0.275 184 G HA3 0.453 4.417 3.960 0.008 0.000 0.275 184 G C 0.312 175.211 174.900 -0.002 0.000 1.368 184 G CA -0.416 44.684 45.100 0.001 0.000 1.044 184 G HN 0.689 nan 8.290 nan 0.000 0.543 185 G N -1.540 107.256 108.800 -0.006 0.000 2.618 185 G HA2 0.260 4.224 3.960 0.008 0.000 0.222 185 G HA3 0.260 4.224 3.960 0.008 0.000 0.222 185 G C 0.327 175.224 174.900 -0.004 0.000 1.520 185 G CA 0.748 45.845 45.100 -0.004 0.000 0.930 185 G HN 1.040 nan 8.290 nan 0.000 0.547 186 V N 1.829 121.739 119.914 -0.007 0.000 2.313 186 V HA 0.330 4.455 4.120 0.008 0.000 0.252 186 V C -0.059 176.029 176.094 -0.010 0.000 1.112 186 V CA -0.210 62.085 62.300 -0.008 0.000 0.984 186 V CB -1.131 30.686 31.823 -0.009 0.000 1.157 186 V HN 0.577 nan 8.190 nan 0.000 0.493 187 N N 4.518 123.212 118.700 -0.009 0.000 2.725 187 N HA -0.160 4.584 4.740 0.008 0.000 0.251 187 N C -0.148 175.354 175.510 -0.013 0.000 1.031 187 N CA 1.217 54.260 53.050 -0.012 0.000 0.720 187 N CB -0.627 37.850 38.487 -0.016 0.000 0.930 187 N HN 0.786 nan 8.380 nan 0.000 0.543 188 D N -0.919 119.478 120.400 -0.005 0.000 2.440 188 D HA 0.098 4.742 4.640 0.008 0.000 0.216 188 D C -0.068 176.244 176.300 0.020 0.000 1.150 188 D CA -0.217 53.783 54.000 -0.000 0.000 0.832 188 D CB 0.062 40.862 40.800 0.001 0.000 0.992 188 D HN 0.307 nan 8.370 nan 0.000 0.502 189 N N 0.704 119.417 118.700 0.021 0.000 2.395 189 N HA -0.018 4.726 4.740 0.008 0.000 0.246 189 N C -0.311 175.244 175.510 0.075 0.000 1.246 189 N CA -0.012 53.071 53.050 0.056 0.000 0.879 189 N CB 0.329 38.842 38.487 0.044 0.000 1.098 189 N HN 0.048 nan 8.380 nan 0.000 0.444 190 F N 1.388 121.334 119.950 -0.007 0.000 2.495 190 F HA 0.066 4.597 4.527 0.007 0.000 0.365 190 F C 0.369 176.168 175.800 -0.001 0.000 1.090 190 F CA -0.080 57.916 58.000 -0.006 0.000 1.235 190 F CB 0.399 39.400 39.000 0.002 0.000 1.119 190 F HN 0.321 nan 8.300 nan 0.000 0.562 191 Q N 5.361 124.771 119.800 -0.651 0.000 2.400 191 Q HA 0.596 4.941 4.340 0.008 0.000 0.255 191 Q C 0.151 175.792 176.000 -0.599 0.000 1.008 191 Q CA -0.275 55.278 55.803 -0.417 0.000 0.841 191 Q CB 1.531 30.091 28.738 -0.297 0.000 1.220 191 Q HN 1.041 nan 8.270 nan 0.000 0.474 192 G N 0.510 109.203 108.800 -0.179 0.000 2.288 192 G HA2 0.029 3.993 3.960 0.008 0.000 0.227 192 G HA3 0.029 3.993 3.960 0.008 0.000 0.227 192 G C -1.574 173.484 174.900 0.263 0.000 1.339 192 G CA -0.759 44.326 45.100 -0.024 0.000 1.057 192 G HN 0.361 nan 8.290 nan 0.000 0.470 193 V N 0.840 120.894 119.914 0.234 0.000 2.604 193 V HA 0.790 4.914 4.120 0.008 0.000 0.305 193 V C -0.008 176.179 176.094 0.155 0.000 1.043 193 V CA -0.578 61.830 62.300 0.180 0.000 0.888 193 V CB 1.418 33.279 31.823 0.063 0.000 0.995 193 V HN 0.701 nan 8.190 nan 0.000 0.429 194 L N 3.918 125.310 121.223 0.283 0.000 2.381 194 L HA 0.735 5.080 4.340 0.008 0.000 0.268 194 L C -0.554 176.643 176.870 0.545 0.000 0.997 194 L CA -0.326 54.686 54.840 0.286 0.000 0.818 194 L CB 2.133 44.284 42.059 0.153 0.000 1.310 194 L HN 0.713 nan 8.230 nan 0.000 0.416 195 Q N 2.126 122.233 119.800 0.512 0.000 2.377 195 Q HA 0.294 4.639 4.340 0.008 0.000 0.279 195 Q C -1.014 175.168 176.000 0.304 0.000 1.049 195 Q CA -0.698 55.361 55.803 0.428 0.000 0.825 195 Q CB 1.900 30.790 28.738 0.252 0.000 1.401 195 Q HN 0.643 nan 8.270 nan 0.000 0.404 196 N N 0.911 119.789 118.700 0.296 0.000 2.699 196 N HA -0.148 4.597 4.740 0.008 0.000 0.256 196 N C -1.134 174.439 175.510 0.105 0.000 0.993 196 N CA 0.820 53.982 53.050 0.186 0.000 0.759 196 N CB -1.145 37.406 38.487 0.108 0.000 0.906 196 N HN 0.329 nan 8.380 nan 0.000 0.541 197 V N 1.476 121.431 119.914 0.068 0.000 2.370 197 V HA 0.171 4.296 4.120 0.008 0.000 0.257 197 V C 0.938 176.978 176.094 -0.089 0.000 1.064 197 V CA 0.122 62.361 62.300 -0.102 0.000 0.975 197 V CB 0.164 31.820 31.823 -0.279 0.000 1.067 197 V HN 0.191 nan 8.190 nan 0.000 0.485 198 R N 4.097 124.534 120.500 -0.105 0.000 2.744 198 R HA 0.578 4.923 4.340 0.008 0.000 0.279 198 R C -1.514 174.705 176.300 -0.135 0.000 0.977 198 R CA -0.708 55.386 56.100 -0.010 0.000 0.906 198 R CB 2.168 32.515 30.300 0.079 0.000 1.197 198 R HN 0.420 nan 8.270 nan 0.000 0.463 199 F N 1.459 121.453 119.950 0.073 0.000 2.391 199 F HA 0.315 4.846 4.527 0.007 0.000 0.359 199 F C 0.101 175.886 175.800 -0.024 0.000 1.122 199 F CA -0.653 57.301 58.000 -0.077 0.000 1.120 199 F CB 1.588 40.549 39.000 -0.064 0.000 1.142 199 F HN 0.051 nan 8.300 nan 0.000 0.483 200 V N 5.184 125.036 119.914 -0.103 0.000 2.435 200 V HA 0.420 4.545 4.120 0.008 0.000 0.290 200 V C -0.462 175.466 176.094 -0.276 0.000 1.030 200 V CA -0.837 61.450 62.300 -0.022 0.000 0.881 200 V CB 1.246 33.080 31.823 0.018 0.000 0.983 200 V HN 0.434 nan 8.190 nan 0.000 0.445 201 F N 1.365 121.463 119.950 0.246 0.000 2.546 201 F HA 0.737 5.268 4.527 0.007 0.000 0.320 201 F C 1.006 176.891 175.800 0.143 0.000 1.076 201 F CA -0.110 58.012 58.000 0.204 0.000 0.928 201 F CB 2.013 41.136 39.000 0.207 0.000 1.189 201 F HN 0.692 nan 8.300 nan 0.000 0.465 202 G N 1.237 110.215 108.800 0.297 0.000 2.149 202 G HA2 -0.141 3.823 3.960 0.008 0.000 0.235 202 G HA3 -0.141 3.823 3.960 0.008 0.000 0.235 202 G C -0.351 174.615 174.900 0.111 0.000 1.018 202 G CA 0.052 45.261 45.100 0.181 0.000 0.728 202 G HN 0.799 nan 8.290 nan 0.000 0.508 203 T N 0.255 114.866 114.554 0.094 0.000 3.105 203 T HA 0.620 4.975 4.350 0.008 0.000 0.321 203 T C 0.197 174.857 174.700 -0.068 0.000 1.135 203 T CA 0.111 62.218 62.100 0.012 0.000 1.053 203 T CB 1.911 70.784 68.868 0.008 0.000 1.133 203 T HN 0.897 nan 8.240 nan 0.000 0.463 204 T N 0.921 115.370 114.554 -0.175 0.000 2.899 204 T HA 0.424 4.778 4.350 0.008 0.000 0.284 204 T C -1.458 172.991 174.700 -0.418 0.000 1.004 204 T CA -1.826 60.012 62.100 -0.436 0.000 1.043 204 T CB 1.033 69.685 68.868 -0.360 0.000 1.013 204 T HN 0.239 nan 8.240 nan 0.000 0.518 205 P HA -0.166 nan 4.420 nan 0.000 0.216 205 P C 0.897 177.956 177.300 -0.402 0.000 1.150 205 P CA 1.359 64.207 63.100 -0.420 0.000 0.843 205 P CB 0.166 31.648 31.700 -0.363 0.000 0.787 206 E N 0.558 120.554 120.200 -0.340 0.000 2.058 206 E HA -0.176 4.179 4.350 0.008 0.000 0.194 206 E C 1.833 178.315 176.600 -0.197 0.000 0.997 206 E CA 1.384 57.628 56.400 -0.261 0.000 0.801 206 E CB -1.165 28.431 29.700 -0.173 0.000 0.746 206 E HN 0.305 nan 8.360 nan 0.000 0.450 207 D N 0.251 120.551 120.400 -0.167 0.000 2.190 207 D HA -0.163 4.482 4.640 0.008 0.000 0.200 207 D C 1.735 177.969 176.300 -0.111 0.000 0.992 207 D CA 0.862 54.792 54.000 -0.116 0.000 0.854 207 D CB -0.083 40.660 40.800 -0.096 0.000 0.936 207 D HN 0.177 nan 8.370 nan 0.000 0.462 208 I N 0.566 121.051 120.570 -0.142 0.000 2.206 208 I HA -0.131 4.044 4.170 0.008 0.000 0.239 208 I C 2.545 178.589 176.117 -0.122 0.000 1.078 208 I CA 0.609 61.838 61.300 -0.118 0.000 1.367 208 I CB -1.207 36.720 38.000 -0.122 0.000 1.078 208 I HN 0.022 nan 8.210 nan 0.000 0.413 209 L N 0.192 121.304 121.223 -0.184 0.000 2.261 209 L HA -0.137 4.207 4.340 0.008 0.000 0.216 209 L C 2.548 179.353 176.870 -0.108 0.000 1.114 209 L CA 0.886 55.630 54.840 -0.160 0.000 0.777 209 L CB -0.838 41.071 42.059 -0.251 0.000 0.910 209 L HN 0.203 nan 8.230 nan 0.000 0.440 210 R N 1.580 122.015 120.500 -0.108 0.000 2.293 210 R HA -0.122 4.223 4.340 0.008 0.000 0.219 210 R C 0.290 176.558 176.300 -0.054 0.000 1.091 210 R CA 1.300 57.355 56.100 -0.075 0.000 1.004 210 R CB -0.061 30.194 30.300 -0.074 0.000 0.865 210 R HN 0.623 nan 8.270 nan 0.000 0.469 211 N N -0.662 118.006 118.700 -0.053 0.000 2.571 211 N HA 0.164 4.909 4.740 0.008 0.000 0.298 211 N C -1.328 174.163 175.510 -0.032 0.000 1.671 211 N CA -0.551 52.476 53.050 -0.038 0.000 0.900 211 N CB 0.826 39.293 38.487 -0.033 0.000 1.365 211 N HN -0.113 nan 8.380 nan 0.000 0.493 212 K N -0.540 119.840 120.400 -0.032 0.000 2.469 212 K HA 0.477 4.802 4.320 0.008 0.000 0.254 212 K C 0.173 176.761 176.600 -0.019 0.000 0.939 212 K CA -1.208 55.065 56.287 -0.022 0.000 0.812 212 K CB 2.110 34.597 32.500 -0.020 0.000 1.301 212 K HN 0.189 nan 8.250 nan 0.000 0.433 213 G N 1.800 110.594 108.800 -0.010 0.000 2.801 213 G HA2 -0.048 3.917 3.960 0.008 0.000 0.246 213 G HA3 -0.048 3.917 3.960 0.008 0.000 0.246 213 G C 0.227 175.123 174.900 -0.007 0.000 0.760 213 G CA 0.456 45.552 45.100 -0.007 0.000 1.934 213 G HN 0.642 nan 8.290 nan 0.000 0.568 214 c N 0.000 118.590 118.600 -0.017 0.000 2.653 214 c HA 0.000 4.575 4.570 0.008 0.000 0.325 214 c CA 0.000 56.318 56.329 -0.018 0.000 1.963 214 c CB 0.000 42.505 42.510 -0.008 0.000 2.134 214 c HN 0.000 nan 8.230 nan 0.000 0.568