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 2g2w_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGVMTGAKFT QIQFGMTRQQ VLDIAGAENc ETGGSFGDSI HcRGHAAGDY DATA SEQUENCE YAYATFGFTS AAADAKVDSK SQEKLLAPSA PTLTLAKFNQ VTVGMTRAQV DATA SEQUENCE LATVGQGScT TWSEYYPAYP STAGVTLSLS cFDVDGYSXT GFYRGSAHLW DATA SEQUENCE FTDGVLQGKR QWDLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.598 177.584 0.022 0.000 1.274 1 A CA 0.000 52.047 52.037 0.018 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 G N -2.229 106.585 108.800 0.024 0.000 2.829 2 G HA2 0.329 4.299 3.960 0.017 0.000 0.628 2 G HA3 0.329 4.299 3.960 0.017 0.000 0.628 2 G C 0.364 175.287 174.900 0.038 0.000 1.412 2 G CA 0.286 45.404 45.100 0.030 0.000 0.864 2 G HN 2.252 nan 8.290 nan 0.000 0.544 3 V N 1.445 121.388 119.914 0.048 0.000 3.139 3 V HA 0.454 4.584 4.120 0.017 0.000 0.307 3 V C 1.372 177.505 176.094 0.065 0.000 1.095 3 V CA 0.780 63.116 62.300 0.060 0.000 1.160 3 V CB 1.135 33.009 31.823 0.085 0.000 1.003 3 V HN 1.343 nan 8.190 nan 0.000 0.489 4 M N 5.683 125.327 119.600 0.074 0.000 2.245 4 M HA 0.377 4.867 4.480 0.017 0.000 0.344 4 M C 0.014 176.369 176.300 0.091 0.000 1.170 4 M CA 0.874 56.229 55.300 0.093 0.000 1.135 4 M CB 0.349 33.009 32.600 0.100 0.000 1.574 4 M HN 1.011 nan 8.290 nan 0.000 0.452 5 T N 1.162 115.778 114.554 0.103 0.000 2.864 5 T HA 0.644 5.004 4.350 0.017 0.000 0.299 5 T C 0.815 175.584 174.700 0.115 0.000 1.166 5 T CA -0.580 61.572 62.100 0.087 0.000 1.007 5 T CB 1.108 70.020 68.868 0.073 0.000 1.219 5 T HN 0.661 nan 8.240 nan 0.000 0.506 6 G N 0.284 109.133 108.800 0.081 0.000 2.440 6 G HA2 -0.032 3.938 3.960 0.017 0.000 0.218 6 G HA3 -0.032 3.938 3.960 0.017 0.000 0.218 6 G C 1.660 176.656 174.900 0.160 0.000 1.154 6 G CA 1.067 46.230 45.100 0.106 0.000 0.767 6 G HN 1.192 nan 8.290 nan 0.000 0.552 7 A N 0.888 123.771 122.820 0.107 0.000 1.883 7 A HA -0.070 4.260 4.320 0.017 0.000 0.217 7 A C 2.323 179.966 177.584 0.099 0.000 1.186 7 A CA 2.086 54.177 52.037 0.089 0.000 0.624 7 A CB -0.395 18.640 19.000 0.058 0.000 0.822 7 A HN 0.402 nan 8.150 nan 0.000 0.444 8 K N -1.757 118.711 120.400 0.113 0.000 2.097 8 K HA -0.072 4.258 4.320 0.017 0.000 0.205 8 K C 1.761 178.443 176.600 0.136 0.000 1.050 8 K CA 1.374 57.720 56.287 0.098 0.000 0.938 8 K CB -0.311 32.250 32.500 0.102 0.000 0.718 8 K HN 0.496 nan 8.250 nan 0.000 0.442 9 F N 2.038 122.040 119.950 0.087 0.000 2.171 9 F HA -0.225 4.313 4.527 0.019 0.000 0.300 9 F C 2.048 177.897 175.800 0.081 0.000 1.090 9 F CA 1.539 59.626 58.000 0.144 0.000 1.293 9 F CB -0.255 38.813 39.000 0.114 0.000 1.013 9 F HN -0.094 nan 8.300 nan 0.000 0.486 10 T N -0.480 114.153 114.554 0.131 0.000 2.942 10 T HA -0.178 4.182 4.350 0.017 0.000 0.265 10 T C 1.851 176.520 174.700 -0.052 0.000 1.062 10 T CA 1.227 63.348 62.100 0.034 0.000 1.139 10 T CB -0.242 68.693 68.868 0.113 0.000 0.883 10 T HN 0.373 nan 8.240 nan 0.000 0.468 11 Q N 0.164 119.942 119.800 -0.037 0.000 2.096 11 Q HA -0.018 4.332 4.340 0.017 0.000 0.204 11 Q C 0.381 176.302 176.000 -0.132 0.000 0.982 11 Q CA 0.894 56.661 55.803 -0.061 0.000 0.850 11 Q CB -0.206 28.509 28.738 -0.038 0.000 0.901 11 Q HN 0.483 nan 8.270 nan 0.000 0.422 12 I N 2.110 122.547 120.570 -0.221 0.000 2.556 12 I HA -0.048 4.132 4.170 0.017 0.000 0.284 12 I C -0.021 175.877 176.117 -0.365 0.000 1.114 12 I CA 0.053 61.142 61.300 -0.351 0.000 1.418 12 I CB 0.724 38.368 38.000 -0.593 0.000 1.394 12 I HN 0.230 nan 8.210 nan 0.000 0.552 13 Q N 5.614 125.234 119.800 -0.301 0.000 2.345 13 Q HA 0.442 4.792 4.340 0.017 0.000 0.268 13 Q C -0.700 175.129 176.000 -0.285 0.000 1.054 13 Q CA -0.957 54.714 55.803 -0.221 0.000 0.835 13 Q CB 1.939 30.634 28.738 -0.071 0.000 1.339 13 Q HN 0.346 nan 8.270 nan 0.000 0.447 14 F N 0.485 120.353 119.950 -0.137 0.000 2.629 14 F HA 0.145 4.681 4.527 0.015 0.000 0.369 14 F C 1.704 177.383 175.800 -0.200 0.000 1.125 14 F CA 2.133 59.994 58.000 -0.232 0.000 1.330 14 F CB 0.253 39.150 39.000 -0.171 0.000 1.071 14 F HN 0.878 nan 8.300 nan 0.000 0.595 15 G N 2.319 110.990 108.800 -0.215 0.000 2.217 15 G HA2 -0.292 3.678 3.960 0.017 0.000 0.246 15 G HA3 -0.292 3.678 3.960 0.017 0.000 0.246 15 G C 0.235 175.147 174.900 0.021 0.000 0.990 15 G CA -0.194 44.909 45.100 0.006 0.000 0.627 15 G HN 0.488 nan 8.290 nan 0.000 0.522 16 M N 2.114 121.688 119.600 -0.043 0.000 2.241 16 M HA 0.420 4.910 4.480 0.017 0.000 0.335 16 M C 1.512 177.870 176.300 0.098 0.000 1.122 16 M CA 0.574 55.869 55.300 -0.009 0.000 1.164 16 M CB 0.735 33.279 32.600 -0.092 0.000 1.459 16 M HN 0.445 nan 8.290 nan 0.000 0.461 17 T N -0.954 113.651 114.554 0.084 0.000 2.816 17 T HA 0.300 4.660 4.350 0.017 0.000 0.282 17 T C 1.033 175.789 174.700 0.092 0.000 0.993 17 T CA -0.631 61.526 62.100 0.094 0.000 0.994 17 T CB 0.888 69.763 68.868 0.011 0.000 1.025 17 T HN 0.670 nan 8.240 nan 0.000 0.529 18 R N -0.024 120.379 120.500 -0.162 0.000 2.103 18 R HA -0.162 4.187 4.340 0.017 0.000 0.242 18 R C 2.549 178.790 176.300 -0.097 0.000 1.142 18 R CA 1.707 57.633 56.100 -0.290 0.000 0.960 18 R CB -0.405 29.579 30.300 -0.527 0.000 0.858 18 R HN 0.621 nan 8.270 nan 0.000 0.439 19 Q N 0.910 120.661 119.800 -0.081 0.000 2.119 19 Q HA -0.139 4.211 4.340 0.017 0.000 0.201 19 Q C 1.840 177.817 176.000 -0.038 0.000 0.972 19 Q CA 1.640 57.413 55.803 -0.051 0.000 0.847 19 Q CB 0.054 28.767 28.738 -0.042 0.000 0.903 19 Q HN 0.365 nan 8.270 nan 0.000 0.433 20 Q N -1.119 118.661 119.800 -0.034 0.000 2.119 20 Q HA -0.099 4.251 4.340 0.017 0.000 0.201 20 Q C 2.049 178.002 176.000 -0.078 0.000 0.972 20 Q CA 1.518 57.293 55.803 -0.046 0.000 0.847 20 Q CB 0.074 28.787 28.738 -0.041 0.000 0.903 20 Q HN 0.242 nan 8.270 nan 0.000 0.433 21 V N 1.040 120.905 119.914 -0.083 0.000 2.307 21 V HA -0.259 3.871 4.120 0.017 0.000 0.245 21 V C 2.187 178.221 176.094 -0.099 0.000 1.045 21 V CA 1.536 63.731 62.300 -0.175 0.000 1.024 21 V CB -0.470 31.269 31.823 -0.140 0.000 0.651 21 V HN 0.340 nan 8.190 nan 0.000 0.449 22 L N 0.094 121.297 121.223 -0.032 0.000 2.042 22 L HA -0.229 4.121 4.340 0.017 0.000 0.210 22 L C 2.392 179.253 176.870 -0.014 0.000 1.076 22 L CA 2.100 56.937 54.840 -0.005 0.000 0.749 22 L CB -0.713 41.345 42.059 -0.002 0.000 0.893 22 L HN 0.428 nan 8.230 nan 0.000 0.432 23 D N 0.400 120.784 120.400 -0.027 0.000 2.123 23 D HA -0.209 4.441 4.640 0.017 0.000 0.196 23 D C 2.082 178.368 176.300 -0.024 0.000 0.992 23 D CA 1.514 55.499 54.000 -0.024 0.000 0.833 23 D CB 0.048 40.832 40.800 -0.027 0.000 0.954 23 D HN 0.287 nan 8.370 nan 0.000 0.455 24 I N -0.065 120.479 120.570 -0.044 0.000 2.277 24 I HA -0.062 4.118 4.170 0.017 0.000 0.243 24 I C 2.428 178.537 176.117 -0.014 0.000 1.094 24 I CA 0.844 62.119 61.300 -0.041 0.000 1.393 24 I CB -0.206 37.745 38.000 -0.081 0.000 1.078 24 I HN 0.043 nan 8.210 nan 0.000 0.417 25 A N 0.510 123.324 122.820 -0.010 0.000 1.929 25 A HA 0.245 4.575 4.320 0.017 0.000 0.216 25 A C 1.374 178.984 177.584 0.043 0.000 1.176 25 A CA 1.141 53.205 52.037 0.044 0.000 0.628 25 A CB -0.720 18.334 19.000 0.089 0.000 0.816 25 A HN 0.555 nan 8.150 nan 0.000 0.444 26 G N -2.172 106.644 108.800 0.026 0.000 3.383 26 G HA2 0.288 4.258 3.960 0.017 0.000 0.685 26 G HA3 0.288 4.258 3.960 0.017 0.000 0.685 26 G C 0.551 175.467 174.900 0.027 0.000 1.104 26 G CA 0.103 45.217 45.100 0.023 0.000 0.957 26 G HN 1.327 nan 8.290 nan 0.000 0.461 27 A N 1.851 124.683 122.820 0.020 0.000 2.076 27 A HA 0.009 4.339 4.320 0.017 0.000 0.220 27 A C 2.213 179.810 177.584 0.023 0.000 1.160 27 A CA 2.110 54.161 52.037 0.023 0.000 0.653 27 A CB -0.140 18.869 19.000 0.014 0.000 0.801 27 A HN 1.312 nan 8.150 nan 0.000 0.455 28 E N 0.310 120.520 120.200 0.017 0.000 2.347 28 E HA -0.141 4.219 4.350 0.017 0.000 0.196 28 E C 0.600 177.206 176.600 0.009 0.000 1.008 28 E CA 0.961 57.367 56.400 0.011 0.000 0.852 28 E CB -0.550 29.154 29.700 0.006 0.000 0.783 28 E HN 0.620 nan 8.360 nan 0.000 0.505 29 N N 0.175 118.886 118.700 0.018 0.000 2.373 29 N HA 0.047 4.797 4.740 0.017 0.000 0.181 29 N C 0.031 175.553 175.510 0.021 0.000 1.082 29 N CA 0.303 53.362 53.050 0.016 0.000 0.885 29 N CB 0.254 38.760 38.487 0.032 0.000 0.977 29 N HN 0.160 nan 8.380 nan 0.000 0.462 30 c N 1.007 119.629 118.600 0.038 0.000 2.562 30 c HA 0.607 5.187 4.570 0.017 0.000 0.332 30 c C 0.169 174.300 174.090 0.067 0.000 1.201 30 c CA -0.971 55.392 56.329 0.057 0.000 1.803 30 c CB 1.803 44.366 42.510 0.088 0.000 2.328 30 c HN 0.396 nan 8.230 nan 0.000 0.500 31 E N -0.026 120.226 120.200 0.087 0.000 2.390 31 E HA 0.709 5.069 4.350 0.017 0.000 0.277 31 E C -1.377 175.301 176.600 0.130 0.000 0.939 31 E CA -0.349 56.116 56.400 0.108 0.000 0.769 31 E CB 2.092 31.876 29.700 0.141 0.000 1.251 31 E HN 0.546 nan 8.360 nan 0.000 0.450 32 T N 0.089 114.727 114.554 0.140 0.000 2.838 32 T HA 0.700 5.060 4.350 0.017 0.000 0.292 32 T C 0.070 174.867 174.700 0.161 0.000 1.113 32 T CA 0.633 62.833 62.100 0.166 0.000 1.008 32 T CB 1.152 70.090 68.868 0.117 0.000 1.259 32 T HN 1.333 nan 8.240 nan 0.000 0.520 33 G N 0.327 109.221 108.800 0.156 0.000 2.693 33 G HA2 0.323 4.293 3.960 0.017 0.000 0.226 33 G HA3 0.323 4.293 3.960 0.017 0.000 0.226 33 G C 0.875 175.840 174.900 0.110 0.000 1.354 33 G CA 0.296 45.460 45.100 0.108 0.000 0.873 33 G HN 2.267 nan 8.290 nan 0.000 0.562 34 G N -1.312 107.517 108.800 0.047 0.000 2.622 34 G HA2 -0.115 3.855 3.960 0.017 0.000 0.307 34 G HA3 -0.115 3.855 3.960 0.017 0.000 0.307 34 G C 1.656 176.506 174.900 -0.082 0.000 1.226 34 G CA 1.892 46.991 45.100 -0.002 0.000 0.997 34 G HN 2.186 nan 8.290 nan 0.000 0.551 35 S N 0.198 115.766 115.700 -0.221 0.000 2.442 35 S HA 0.070 4.550 4.470 0.017 0.000 0.236 35 S C 1.687 175.906 174.600 -0.635 0.000 1.007 35 S CA 2.056 59.950 58.200 -0.509 0.000 0.965 35 S CB -0.236 62.467 63.200 -0.828 0.000 0.773 35 S HN 0.430 nan 8.310 nan 0.000 0.504 36 F N 0.887 120.814 119.950 -0.038 0.000 2.678 36 F HA 0.330 4.866 4.527 0.015 0.000 0.305 36 F C 1.831 177.649 175.800 0.030 0.000 1.090 36 F CA -0.020 57.973 58.000 -0.011 0.000 1.272 36 F CB -0.284 38.722 39.000 0.011 0.000 1.060 36 F HN 0.277 nan 8.300 nan 0.000 0.576 37 G N 2.098 110.971 108.800 0.121 0.000 2.651 37 G HA2 -0.464 3.505 3.960 0.017 0.000 0.315 37 G HA3 -0.464 3.505 3.960 0.017 0.000 0.315 37 G C 0.437 175.420 174.900 0.138 0.000 1.258 37 G CA 0.896 46.056 45.100 0.100 0.000 1.002 37 G HN 0.472 nan 8.290 nan 0.000 0.551 38 D N 0.357 120.841 120.400 0.140 0.000 2.342 38 D HA 0.447 5.097 4.640 0.017 0.000 0.221 38 D C 1.127 177.572 176.300 0.242 0.000 1.101 38 D CA 0.661 54.749 54.000 0.147 0.000 0.837 38 D CB 0.315 41.178 40.800 0.105 0.000 0.938 38 D HN 0.444 nan 8.370 nan 0.000 0.508 39 S N -0.145 115.729 115.700 0.289 0.000 2.645 39 S HA 0.429 4.909 4.470 0.017 0.000 0.266 39 S C 0.301 175.111 174.600 0.350 0.000 1.258 39 S CA -0.585 57.841 58.200 0.376 0.000 0.990 39 S CB 0.894 64.272 63.200 0.298 0.000 0.967 39 S HN 0.182 nan 8.310 nan 0.000 0.556 40 I N 1.575 122.397 120.570 0.420 0.000 2.389 40 I HA 0.264 4.444 4.170 0.017 0.000 0.288 40 I C -0.579 175.657 176.117 0.198 0.000 0.999 40 I CA -0.428 61.068 61.300 0.325 0.000 1.129 40 I CB 1.285 39.547 38.000 0.437 0.000 1.288 40 I HN 0.619 nan 8.210 nan 0.000 0.444 41 H N 5.654 124.634 119.070 -0.150 0.000 2.504 41 H HA 0.515 5.080 4.556 0.016 0.000 0.322 41 H C -1.334 173.931 175.328 -0.106 0.000 1.055 41 H CA -0.314 55.507 56.048 -0.379 0.000 1.231 41 H CB 1.073 30.090 29.762 -1.242 0.000 1.417 41 H HN 0.608 nan 8.280 nan 0.000 0.472 42 c N 6.075 124.486 118.600 -0.316 0.000 2.379 42 c HA 0.517 5.097 4.570 0.017 0.000 0.323 42 c C -0.126 173.870 174.090 -0.157 0.000 1.262 42 c CA -0.884 55.382 56.329 -0.106 0.000 1.581 42 c CB 0.574 43.167 42.510 0.138 0.000 2.221 42 c HN 0.854 nan 8.230 nan 0.000 0.497 43 R N 1.550 122.019 120.500 -0.052 0.000 2.312 43 R HA 0.558 4.908 4.340 0.017 0.000 0.311 43 R C 0.780 177.133 176.300 0.088 0.000 1.004 43 R CA -0.137 55.997 56.100 0.057 0.000 0.902 43 R CB 1.258 31.524 30.300 -0.056 0.000 1.073 43 R HN 0.921 nan 8.270 nan 0.000 0.457 44 G N 0.558 109.468 108.800 0.184 0.000 2.514 44 G HA2 -0.078 3.892 3.960 0.017 0.000 0.245 44 G HA3 -0.078 3.892 3.960 0.017 0.000 0.245 44 G C -0.554 174.431 174.900 0.142 0.000 1.488 44 G CA -0.312 44.881 45.100 0.155 0.000 1.063 44 G HN 0.688 nan 8.290 nan 0.000 0.557 45 H N -0.231 118.882 119.070 0.072 0.000 3.034 45 H HA 0.327 4.892 4.556 0.016 0.000 0.324 45 H C 0.791 176.146 175.328 0.045 0.000 1.015 45 H CA 0.269 56.343 56.048 0.043 0.000 1.429 45 H CB 0.506 30.290 29.762 0.036 0.000 1.429 45 H HN 0.459 nan 8.280 nan 0.000 0.585 46 A N 4.909 127.387 122.820 -0.569 0.000 2.981 46 A HA 0.383 4.713 4.320 0.017 0.000 0.280 46 A C 1.398 178.762 177.584 -0.367 0.000 1.797 46 A CA 0.273 52.061 52.037 -0.415 0.000 1.456 46 A CB -1.104 17.687 19.000 -0.348 0.000 1.057 46 A HN 0.910 nan 8.150 nan 0.000 0.602 47 A N 1.146 123.922 122.820 -0.074 0.000 2.208 47 A HA 0.489 4.819 4.320 0.017 0.000 0.209 47 A C 1.546 179.154 177.584 0.041 0.000 1.161 47 A CA 1.294 53.380 52.037 0.083 0.000 0.782 47 A CB -0.552 18.579 19.000 0.220 0.000 0.816 47 A HN 2.326 nan 8.150 nan 0.000 0.477 48 G N -0.282 108.532 108.800 0.023 0.000 2.516 48 G HA2 -0.164 3.806 3.960 0.017 0.000 0.220 48 G HA3 -0.164 3.806 3.960 0.017 0.000 0.220 48 G C -0.816 174.131 174.900 0.078 0.000 1.165 48 G CA -0.218 44.892 45.100 0.016 0.000 1.013 48 G HN 0.402 nan 8.290 nan 0.000 0.590 49 D N 0.655 121.027 120.400 -0.046 0.000 2.506 49 D HA 0.403 5.053 4.640 0.017 0.000 0.234 49 D C 0.400 176.665 176.300 -0.059 0.000 1.143 49 D CA 1.286 55.172 54.000 -0.191 0.000 0.871 49 D CB -0.086 40.367 40.800 -0.579 0.000 1.190 49 D HN 0.704 nan 8.370 nan 0.000 0.459 50 Y N -1.312 119.007 120.300 0.032 0.000 4.032 50 Y HA -0.240 4.321 4.550 0.020 0.000 0.230 50 Y C -0.171 175.712 175.900 -0.029 0.000 1.202 50 Y CA -0.358 57.711 58.100 -0.052 0.000 1.878 50 Y CB -3.319 35.105 38.460 -0.061 0.000 1.586 50 Y HN 0.482 nan 8.280 nan 0.000 0.673 51 Y N -0.584 119.829 120.300 0.189 0.000 2.578 51 Y HA 0.580 5.142 4.550 0.019 0.000 0.339 51 Y C 0.696 176.714 175.900 0.197 0.000 1.231 51 Y CA -1.317 56.872 58.100 0.148 0.000 1.461 51 Y CB 0.625 39.145 38.460 0.100 0.000 1.323 51 Y HN 0.366 nan 8.280 nan 0.000 0.590 52 A N 4.511 127.462 122.820 0.218 0.000 2.445 52 A HA 0.461 4.791 4.320 0.017 0.000 0.242 52 A C -0.910 176.777 177.584 0.172 0.000 1.075 52 A CA 0.197 52.275 52.037 0.068 0.000 0.777 52 A CB -0.624 18.395 19.000 0.031 0.000 1.013 52 A HN 1.139 nan 8.150 nan 0.000 0.493 53 Y N -2.085 118.158 120.300 -0.095 0.000 2.656 53 Y HA 0.715 5.274 4.550 0.014 0.000 0.334 53 Y C -0.504 175.267 175.900 -0.215 0.000 1.179 53 Y CA -0.830 57.183 58.100 -0.145 0.000 1.050 53 Y CB 0.716 39.063 38.460 -0.188 0.000 1.308 53 Y HN 1.046 nan 8.280 nan 0.000 0.456 54 A N 0.884 123.614 122.820 -0.149 0.000 2.413 54 A HA 0.893 5.223 4.320 0.017 0.000 0.307 54 A C -1.187 176.241 177.584 -0.259 0.000 1.087 54 A CA -0.812 51.057 52.037 -0.280 0.000 0.750 54 A CB 1.622 20.480 19.000 -0.236 0.000 1.296 54 A HN 0.802 nan 8.150 nan 0.000 0.423 55 T N 1.343 115.697 114.554 -0.334 0.000 2.879 55 T HA 0.606 4.966 4.350 0.017 0.000 0.290 55 T C -1.380 173.026 174.700 -0.491 0.000 0.993 55 T CA 0.036 61.986 62.100 -0.250 0.000 0.975 55 T CB 0.423 69.362 68.868 0.118 0.000 0.981 55 T HN 0.335 nan 8.240 nan 0.000 0.439 56 F N 1.533 121.516 119.950 0.055 0.000 2.467 56 F HA 0.662 5.200 4.527 0.019 0.000 0.336 56 F C 0.875 176.546 175.800 -0.215 0.000 1.123 56 F CA -0.872 57.042 58.000 -0.144 0.000 0.964 56 F CB 1.666 40.532 39.000 -0.222 0.000 1.136 56 F HN 0.684 nan 8.300 nan 0.000 0.447 57 G N 2.327 111.041 108.800 -0.144 0.000 2.400 57 G HA2 0.676 4.645 3.960 0.017 0.000 0.333 57 G HA3 0.676 4.645 3.960 0.017 0.000 0.333 57 G C -1.580 173.104 174.900 -0.359 0.000 1.143 57 G CA -0.392 44.657 45.100 -0.085 0.000 0.914 57 G HN 0.363 nan 8.290 nan 0.000 0.480 58 F N -0.709 119.328 119.950 0.146 0.000 2.579 58 F HA 0.377 4.915 4.527 0.017 0.000 0.324 58 F C 1.847 177.731 175.800 0.140 0.000 1.058 58 F CA -0.463 57.609 58.000 0.120 0.000 0.944 58 F CB 2.065 41.116 39.000 0.085 0.000 1.245 58 F HN 0.563 nan 8.300 nan 0.000 0.477 59 T N -2.642 112.103 114.554 0.317 0.000 2.833 59 T HA 0.049 4.409 4.350 0.017 0.000 0.269 59 T C 0.598 175.427 174.700 0.214 0.000 1.054 59 T CA 1.263 63.513 62.100 0.251 0.000 1.135 59 T CB -0.335 68.668 68.868 0.226 0.000 0.869 59 T HN 0.663 nan 8.240 nan 0.000 0.466 60 S N -0.847 114.978 115.700 0.208 0.000 2.724 60 S HA 0.719 5.199 4.470 0.017 0.000 0.278 60 S C 0.811 175.483 174.600 0.119 0.000 1.190 60 S CA -0.408 57.880 58.200 0.147 0.000 0.860 60 S CB 0.955 64.220 63.200 0.109 0.000 1.206 60 S HN 0.379 nan 8.310 nan 0.000 0.507 61 A N 0.054 122.918 122.820 0.073 0.000 2.208 61 A HA 0.685 5.015 4.320 0.017 0.000 0.209 61 A C 1.237 178.819 177.584 -0.003 0.000 1.161 61 A CA 0.589 52.644 52.037 0.030 0.000 0.782 61 A CB -1.326 17.693 19.000 0.032 0.000 0.816 61 A HN 1.543 nan 8.150 nan 0.000 0.477 62 A N -0.706 122.123 122.820 0.015 0.000 2.483 62 A HA 0.485 4.815 4.320 0.017 0.000 0.238 62 A C 1.610 179.176 177.584 -0.030 0.000 1.070 62 A CA 0.324 52.363 52.037 0.003 0.000 0.770 62 A CB 0.050 19.065 19.000 0.025 0.000 1.008 62 A HN 1.156 nan 8.150 nan 0.000 0.497 63 A N 1.380 124.179 122.820 -0.034 0.000 1.978 63 A HA -0.145 4.185 4.320 0.017 0.000 0.220 63 A C 1.453 179.009 177.584 -0.047 0.000 1.170 63 A CA 1.980 53.982 52.037 -0.057 0.000 0.636 63 A CB -0.476 18.500 19.000 -0.040 0.000 0.810 63 A HN 0.920 nan 8.150 nan 0.000 0.448 64 D N -0.143 120.251 120.400 -0.010 0.000 2.328 64 D HA 0.353 5.003 4.640 0.017 0.000 0.226 64 D C 0.656 176.986 176.300 0.049 0.000 1.066 64 D CA 0.434 54.444 54.000 0.016 0.000 0.861 64 D CB -0.661 40.154 40.800 0.025 0.000 0.912 64 D HN 0.389 nan 8.370 nan 0.000 0.521 65 A N 0.495 123.344 122.820 0.048 0.000 2.466 65 A HA 0.314 4.644 4.320 0.017 0.000 0.238 65 A C 0.293 178.008 177.584 0.218 0.000 1.074 65 A CA -0.046 52.068 52.037 0.127 0.000 0.774 65 A CB 0.333 19.413 19.000 0.133 0.000 1.015 65 A HN 0.174 nan 8.150 nan 0.000 0.498 66 K N 0.582 121.141 120.400 0.265 0.000 2.259 66 K HA 0.484 4.814 4.320 0.017 0.000 0.249 66 K C -1.044 175.629 176.600 0.122 0.000 0.942 66 K CA -0.869 55.542 56.287 0.207 0.000 0.816 66 K CB 2.134 34.715 32.500 0.135 0.000 1.155 66 K HN 0.396 nan 8.250 nan 0.000 0.428 67 V N 3.585 123.449 119.914 -0.084 0.000 2.475 67 V HA -0.090 4.040 4.120 0.017 0.000 0.292 67 V C 0.530 176.441 176.094 -0.305 0.000 1.003 67 V CA 0.798 62.846 62.300 -0.420 0.000 1.120 67 V CB -0.020 31.504 31.823 -0.499 0.000 0.937 67 V HN 0.914 nan 8.190 nan 0.000 0.476 68 D N 2.038 122.386 120.400 -0.087 0.000 2.469 68 D HA 0.132 4.782 4.640 0.017 0.000 0.213 68 D C 0.448 177.096 176.300 0.580 0.000 1.135 68 D CA 0.041 54.149 54.000 0.179 0.000 0.834 68 D CB 0.759 41.686 40.800 0.212 0.000 1.009 68 D HN 0.421 nan 8.370 nan 0.000 0.507 69 S N -0.586 115.353 115.700 0.397 0.000 2.614 69 S HA 0.522 5.002 4.470 0.017 0.000 0.275 69 S C -1.678 173.019 174.600 0.162 0.000 1.161 69 S CA -0.799 57.656 58.200 0.424 0.000 0.969 69 S CB 0.896 64.246 63.200 0.250 0.000 1.059 69 S HN 0.064 nan 8.310 nan 0.000 0.482 70 K N 2.659 123.189 120.400 0.215 0.000 2.507 70 K HA 0.621 4.951 4.320 0.017 0.000 0.252 70 K C -1.208 175.551 176.600 0.266 0.000 0.943 70 K CA -0.659 55.697 56.287 0.116 0.000 0.808 70 K CB 2.049 34.478 32.500 -0.119 0.000 1.142 70 K HN 0.486 nan 8.250 nan 0.000 0.426 71 S N 2.093 117.895 115.700 0.170 0.000 2.542 71 S HA 0.471 4.951 4.470 0.017 0.000 0.293 71 S C -1.356 173.242 174.600 -0.003 0.000 1.089 71 S CA -0.875 57.428 58.200 0.173 0.000 0.961 71 S CB 1.814 65.106 63.200 0.153 0.000 1.062 71 S HN 0.611 nan 8.310 nan 0.000 0.483 72 Q N 0.490 120.203 119.800 -0.146 0.000 2.435 72 Q HA 0.661 5.011 4.340 0.017 0.000 0.282 72 Q C -1.809 173.853 176.000 -0.564 0.000 1.020 72 Q CA -0.776 54.666 55.803 -0.602 0.000 0.820 72 Q CB 1.245 29.299 28.738 -1.142 0.000 1.436 72 Q HN 0.509 nan 8.270 nan 0.000 0.395 73 E N 1.068 120.718 120.200 -0.916 0.000 2.272 73 E HA 0.420 4.780 4.350 0.017 0.000 0.269 73 E C -1.036 175.284 176.600 -0.467 0.000 0.877 73 E CA -0.999 55.000 56.400 -0.668 0.000 0.755 73 E CB 1.657 30.970 29.700 -0.644 0.000 1.192 73 E HN 0.745 nan 8.360 nan 0.000 0.422 74 K N 0.954 121.221 120.400 -0.221 0.000 3.341 74 K HA -0.215 4.115 4.320 0.017 0.000 0.305 74 K C 0.692 177.272 176.600 -0.032 0.000 1.270 74 K CA 0.497 56.729 56.287 -0.093 0.000 0.897 74 K CB -1.150 31.229 32.500 -0.201 0.000 1.264 74 K HN 0.547 nan 8.250 nan 0.000 0.468 75 L N -0.175 120.976 121.223 -0.121 0.000 2.470 75 L HA 0.213 4.563 4.340 0.017 0.000 0.219 75 L C 0.602 177.432 176.870 -0.068 0.000 1.071 75 L CA 0.241 55.018 54.840 -0.105 0.000 0.850 75 L CB 0.244 42.168 42.059 -0.225 0.000 1.040 75 L HN 0.076 nan 8.230 nan 0.000 0.475 76 L N 0.076 121.221 121.223 -0.129 0.000 2.362 76 L HA 0.637 4.987 4.340 0.017 0.000 0.275 76 L C -0.164 176.414 176.870 -0.487 0.000 0.998 76 L CA -0.499 54.231 54.840 -0.183 0.000 0.820 76 L CB 1.911 43.884 42.059 -0.144 0.000 1.270 76 L HN -0.121 nan 8.230 nan 0.000 0.415 77 A N 4.391 126.905 122.820 -0.510 0.000 2.304 77 A HA 0.805 5.135 4.320 0.017 0.000 0.301 77 A C -2.364 174.911 177.584 -0.514 0.000 1.132 77 A CA -1.414 50.079 52.037 -0.907 0.000 0.819 77 A CB 0.158 18.910 19.000 -0.414 0.000 1.094 77 A HN 0.456 nan 8.150 nan 0.000 0.492 78 P HA 0.085 nan 4.420 nan 0.000 0.271 78 P C 0.741 177.986 177.300 -0.091 0.000 1.218 78 P CA 0.132 63.148 63.100 -0.139 0.000 0.780 78 P CB 1.163 32.883 31.700 0.033 0.000 0.901 79 S N 1.755 117.438 115.700 -0.029 0.000 2.414 79 S HA 0.150 4.630 4.470 0.017 0.000 0.227 79 S C 0.947 175.548 174.600 0.002 0.000 1.022 79 S CA 0.547 58.738 58.200 -0.015 0.000 0.958 79 S CB -0.250 62.950 63.200 -0.000 0.000 0.797 79 S HN 0.668 nan 8.310 nan 0.000 0.493 80 A N 2.009 124.842 122.820 0.021 0.000 3.124 80 A HA 0.527 4.857 4.320 0.017 0.000 0.295 80 A C -3.184 174.433 177.584 0.055 0.000 1.199 80 A CA -1.121 50.935 52.037 0.031 0.000 0.845 80 A CB 0.656 19.672 19.000 0.027 0.000 1.381 80 A HN 0.309 nan 8.150 nan 0.000 0.537 81 P HA 0.233 nan 4.420 nan 0.000 0.276 81 P C 0.454 177.815 177.300 0.101 0.000 1.264 81 P CA 0.446 63.622 63.100 0.126 0.000 0.769 81 P CB 0.968 32.770 31.700 0.170 0.000 0.840 82 T N -0.009 114.602 114.554 0.095 0.000 3.332 82 T HA 0.138 4.498 4.350 0.017 0.000 0.304 82 T C 0.337 175.081 174.700 0.073 0.000 0.971 82 T CA -0.424 61.714 62.100 0.063 0.000 0.954 82 T CB -0.475 68.416 68.868 0.038 0.000 1.175 82 T HN 0.105 nan 8.240 nan 0.000 0.519 83 L N 4.277 125.564 121.223 0.106 0.000 2.525 83 L HA 0.490 4.840 4.340 0.017 0.000 0.278 83 L C 0.358 177.288 176.870 0.100 0.000 1.218 83 L CA 1.076 55.982 54.840 0.110 0.000 0.878 83 L CB 0.435 42.569 42.059 0.125 0.000 1.127 83 L HN 0.590 nan 8.230 nan 0.000 0.492 84 T N 1.729 116.342 114.554 0.098 0.000 2.888 84 T HA 0.361 4.721 4.350 0.017 0.000 0.288 84 T C 0.630 175.397 174.700 0.113 0.000 1.063 84 T CA -0.510 61.646 62.100 0.093 0.000 1.010 84 T CB 0.877 69.787 68.868 0.071 0.000 1.214 84 T HN 0.551 nan 8.240 nan 0.000 0.533 85 L N 1.324 122.603 121.223 0.093 0.000 2.093 85 L HA 0.227 4.577 4.340 0.017 0.000 0.208 85 L C 2.722 179.681 176.870 0.148 0.000 1.085 85 L CA 2.427 57.327 54.840 0.100 0.000 0.755 85 L CB -1.472 40.619 42.059 0.054 0.000 0.904 85 L HN 0.931 nan 8.230 nan 0.000 0.435 86 A N -0.512 122.369 122.820 0.101 0.000 1.902 86 A HA -0.232 4.098 4.320 0.017 0.000 0.217 86 A C 2.327 179.957 177.584 0.077 0.000 1.181 86 A CA 1.955 54.039 52.037 0.078 0.000 0.623 86 A CB -0.489 18.543 19.000 0.053 0.000 0.818 86 A HN 0.506 nan 8.150 nan 0.000 0.443 87 K N -1.531 118.921 120.400 0.087 0.000 2.057 87 K HA -0.129 4.201 4.320 0.017 0.000 0.207 87 K C 1.795 178.445 176.600 0.084 0.000 1.049 87 K CA 1.578 57.908 56.287 0.073 0.000 0.931 87 K CB -0.381 32.166 32.500 0.077 0.000 0.714 87 K HN 0.508 nan 8.250 nan 0.000 0.440 88 F N 2.555 122.496 119.950 -0.015 0.000 2.126 88 F HA -0.217 4.340 4.527 0.050 0.000 0.299 88 F C 1.490 177.257 175.800 -0.055 0.000 1.096 88 F CA 1.652 59.629 58.000 -0.037 0.000 1.255 88 F CB -0.268 38.709 39.000 -0.039 0.000 0.997 88 F HN 0.069 nan 8.300 nan 0.000 0.479 89 N N -0.500 118.235 118.700 0.058 0.000 2.453 89 N HA -0.155 4.595 4.740 0.017 0.000 0.183 89 N C 1.445 176.882 175.510 -0.121 0.000 1.041 89 N CA 0.727 53.747 53.050 -0.049 0.000 0.900 89 N CB -0.112 38.406 38.487 0.051 0.000 0.961 89 N HN 0.525 nan 8.380 nan 0.000 0.443 90 Q N 0.226 119.968 119.800 -0.096 0.000 2.432 90 Q HA 0.081 4.431 4.340 0.017 0.000 0.205 90 Q C -0.056 175.862 176.000 -0.137 0.000 0.945 90 Q CA 0.232 55.982 55.803 -0.089 0.000 0.924 90 Q CB 0.622 29.334 28.738 -0.045 0.000 1.016 90 Q HN 0.099 nan 8.270 nan 0.000 0.503 91 V N 2.075 121.856 119.914 -0.222 0.000 2.530 91 V HA 0.149 4.279 4.120 0.017 0.000 0.282 91 V C 0.326 176.238 176.094 -0.303 0.000 1.048 91 V CA -0.029 62.114 62.300 -0.261 0.000 0.997 91 V CB 1.059 32.672 31.823 -0.351 0.000 0.987 91 V HN 0.247 nan 8.190 nan 0.000 0.477 92 T N 1.457 115.868 114.554 -0.238 0.000 2.893 92 T HA 0.612 4.972 4.350 0.017 0.000 0.293 92 T C -0.556 174.000 174.700 -0.240 0.000 1.027 92 T CA -0.778 61.184 62.100 -0.230 0.000 0.988 92 T CB 1.531 70.305 68.868 -0.157 0.000 1.043 92 T HN 0.244 nan 8.240 nan 0.000 0.461 93 V N 2.761 122.517 119.914 -0.263 0.000 2.694 93 V HA 0.400 4.530 4.120 0.017 0.000 0.306 93 V C 1.737 177.725 176.094 -0.177 0.000 1.054 93 V CA 1.998 64.138 62.300 -0.266 0.000 1.161 93 V CB 0.192 31.864 31.823 -0.252 0.000 0.916 93 V HN 1.515 nan 8.190 nan 0.000 0.490 94 G N 3.919 112.624 108.800 -0.158 0.000 2.278 94 G HA2 -0.200 3.770 3.960 0.017 0.000 0.210 94 G HA3 -0.200 3.770 3.960 0.017 0.000 0.210 94 G C 0.251 175.116 174.900 -0.057 0.000 1.000 94 G CA -0.021 45.025 45.100 -0.090 0.000 0.635 94 G HN 0.519 nan 8.290 nan 0.000 0.495 95 M N 2.796 122.354 119.600 -0.071 0.000 2.252 95 M HA 0.325 4.815 4.480 0.017 0.000 0.333 95 M C 1.555 177.893 176.300 0.064 0.000 1.111 95 M CA 0.969 56.259 55.300 -0.018 0.000 1.140 95 M CB 0.506 33.086 32.600 -0.033 0.000 1.538 95 M HN 0.523 nan 8.290 nan 0.000 0.448 96 T N -0.405 114.192 114.554 0.072 0.000 2.860 96 T HA 0.177 4.537 4.350 0.017 0.000 0.299 96 T C 1.057 175.846 174.700 0.149 0.000 1.045 96 T CA -0.629 61.532 62.100 0.102 0.000 1.071 96 T CB 1.059 69.948 68.868 0.036 0.000 0.985 96 T HN 0.809 nan 8.240 nan 0.000 0.537 97 R N 1.002 121.525 120.500 0.040 0.000 2.113 97 R HA -0.190 4.160 4.340 0.017 0.000 0.244 97 R C 2.561 178.823 176.300 -0.064 0.000 1.142 97 R CA 1.837 57.814 56.100 -0.206 0.000 0.953 97 R CB -1.141 28.854 30.300 -0.508 0.000 0.860 97 R HN 0.873 nan 8.270 nan 0.000 0.438 98 A N 0.709 123.503 122.820 -0.043 0.000 1.892 98 A HA -0.268 4.062 4.320 0.017 0.000 0.218 98 A C 2.092 179.680 177.584 0.006 0.000 1.188 98 A CA 1.847 53.874 52.037 -0.018 0.000 0.631 98 A CB -0.618 18.373 19.000 -0.014 0.000 0.822 98 A HN 0.564 nan 8.150 nan 0.000 0.447 99 Q N -0.753 119.059 119.800 0.019 0.000 2.119 99 Q HA -0.082 4.268 4.340 0.017 0.000 0.201 99 Q C 2.162 178.179 176.000 0.029 0.000 0.972 99 Q CA 1.394 57.208 55.803 0.019 0.000 0.847 99 Q CB -0.311 28.435 28.738 0.013 0.000 0.903 99 Q HN 0.512 nan 8.270 nan 0.000 0.433 100 V N 1.212 121.166 119.914 0.067 0.000 2.261 100 V HA -0.278 3.852 4.120 0.017 0.000 0.246 100 V C 2.174 178.307 176.094 0.064 0.000 1.047 100 V CA 1.668 64.020 62.300 0.087 0.000 1.015 100 V CB -0.512 31.453 31.823 0.236 0.000 0.642 100 V HN 0.368 nan 8.190 nan 0.000 0.446 101 L N 0.046 121.301 121.223 0.053 0.000 2.083 101 L HA -0.140 4.210 4.340 0.017 0.000 0.209 101 L C 2.694 179.583 176.870 0.032 0.000 1.083 101 L CA 1.426 56.291 54.840 0.042 0.000 0.752 101 L CB -0.841 41.231 42.059 0.022 0.000 0.899 101 L HN 0.373 nan 8.230 nan 0.000 0.433 102 A N -0.364 122.469 122.820 0.022 0.000 1.972 102 A HA -0.169 4.161 4.320 0.017 0.000 0.219 102 A C 2.342 179.936 177.584 0.017 0.000 1.169 102 A CA 2.245 54.292 52.037 0.016 0.000 0.635 102 A CB -0.664 18.342 19.000 0.009 0.000 0.810 102 A HN 0.399 nan 8.150 nan 0.000 0.446 103 T N -0.662 113.902 114.554 0.017 0.000 2.852 103 T HA -0.020 4.340 4.350 0.017 0.000 0.256 103 T C 1.857 176.573 174.700 0.027 0.000 1.038 103 T CA 1.641 63.748 62.100 0.012 0.000 1.141 103 T CB -0.384 68.481 68.868 -0.006 0.000 0.869 103 T HN 0.615 nan 8.240 nan 0.000 0.439 104 V N -1.126 118.812 119.914 0.042 0.000 3.506 104 V HA 0.610 4.740 4.120 0.017 0.000 0.263 104 V C 0.850 176.982 176.094 0.063 0.000 1.203 104 V CA 0.352 62.689 62.300 0.063 0.000 1.133 104 V CB -0.889 30.985 31.823 0.085 0.000 0.802 104 V HN 0.596 nan 8.190 nan 0.000 0.459 105 G N 0.308 109.139 108.800 0.051 0.000 3.226 105 G HA2 -0.079 3.891 3.960 0.017 0.000 0.685 105 G HA3 -0.079 3.891 3.960 0.017 0.000 0.685 105 G C -0.261 174.669 174.900 0.049 0.000 1.207 105 G CA 0.003 45.132 45.100 0.048 0.000 0.877 105 G HN 0.099 nan 8.290 nan 0.000 0.585 106 Q N 0.694 120.517 119.800 0.038 0.000 2.224 106 Q HA -0.024 4.326 4.340 0.017 0.000 0.203 106 Q C 2.203 178.227 176.000 0.040 0.000 0.970 106 Q CA 1.766 57.590 55.803 0.034 0.000 0.865 106 Q CB 0.157 28.909 28.738 0.025 0.000 0.922 106 Q HN 1.155 nan 8.270 nan 0.000 0.445 107 G N -0.582 108.245 108.800 0.045 0.000 3.502 107 G HA2 0.121 4.091 3.960 0.017 0.000 0.267 107 G HA3 0.121 4.091 3.960 0.017 0.000 0.267 107 G C 0.897 175.842 174.900 0.075 0.000 1.090 107 G CA -0.199 44.930 45.100 0.049 0.000 0.795 107 G HN 0.114 nan 8.290 nan 0.000 0.535 108 S N -0.339 115.416 115.700 0.093 0.000 2.528 108 S HA 0.092 4.572 4.470 0.017 0.000 0.219 108 S C 0.780 175.486 174.600 0.177 0.000 0.985 108 S CA -0.015 58.267 58.200 0.137 0.000 0.914 108 S CB 0.076 63.345 63.200 0.116 0.000 0.776 108 S HN 0.459 nan 8.310 nan 0.000 0.526 109 c N 1.727 120.409 118.600 0.137 0.000 2.614 109 c HA 0.812 5.392 4.570 0.017 0.000 0.320 109 c C 0.587 174.767 174.090 0.149 0.000 1.200 109 c CA -1.085 55.326 56.329 0.137 0.000 1.700 109 c CB 1.358 43.936 42.510 0.113 0.000 2.275 109 c HN 0.475 nan 8.230 nan 0.000 0.492 110 T N -1.603 113.060 114.554 0.181 0.000 2.907 110 T HA 0.590 4.950 4.350 0.017 0.000 0.290 110 T C -0.597 174.211 174.700 0.180 0.000 1.066 110 T CA -0.379 61.809 62.100 0.147 0.000 1.012 110 T CB 1.292 70.225 68.868 0.107 0.000 1.184 110 T HN 0.540 nan 8.240 nan 0.000 0.522 111 T N 2.384 117.049 114.554 0.184 0.000 2.727 111 T HA 0.156 4.516 4.350 0.017 0.000 0.298 111 T C 0.056 174.931 174.700 0.292 0.000 0.942 111 T CA -0.561 61.691 62.100 0.253 0.000 0.997 111 T CB 0.360 69.390 68.868 0.270 0.000 0.917 111 T HN 0.661 nan 8.240 nan 0.000 0.487 112 W N 4.408 125.773 121.300 0.110 0.000 2.444 112 W HA 0.124 4.790 4.660 0.010 0.000 0.308 112 W C 0.721 177.285 176.519 0.075 0.000 1.183 112 W CA 0.677 58.049 57.345 0.045 0.000 1.340 112 W CB -0.407 29.078 29.460 0.042 0.000 1.138 112 W HN 0.593 nan 8.180 nan 0.000 0.510 113 S N -0.212 115.662 115.700 0.291 0.000 2.541 113 S HA 0.563 5.043 4.470 0.017 0.000 0.271 113 S C -1.303 173.424 174.600 0.211 0.000 1.133 113 S CA -0.835 57.460 58.200 0.158 0.000 0.876 113 S CB 2.729 65.865 63.200 -0.107 0.000 1.105 113 S HN 0.168 nan 8.310 nan 0.000 0.470 114 E N 1.257 121.616 120.200 0.264 0.000 2.307 114 E HA 0.424 4.784 4.350 0.017 0.000 0.280 114 E C -2.260 174.515 176.600 0.291 0.000 0.900 114 E CA -0.581 55.961 56.400 0.237 0.000 0.790 114 E CB 1.667 31.595 29.700 0.381 0.000 1.261 114 E HN 0.780 nan 8.360 nan 0.000 0.405 115 Y N 4.024 124.239 120.300 -0.141 0.000 2.457 115 Y HA 0.458 5.017 4.550 0.016 0.000 0.343 115 Y C -1.890 173.797 175.900 -0.355 0.000 0.994 115 Y CA -0.816 57.235 58.100 -0.083 0.000 1.031 115 Y CB 1.396 39.853 38.460 -0.005 0.000 1.246 115 Y HN 0.502 nan 8.280 nan 0.000 0.449 116 Y N 7.733 127.756 120.300 -0.461 0.000 2.721 116 Y HA 0.305 4.866 4.550 0.018 0.000 0.328 116 Y C -1.852 173.658 175.900 -0.650 0.000 1.003 116 Y CA -2.343 55.497 58.100 -0.433 0.000 1.275 116 Y CB 0.948 39.346 38.460 -0.103 0.000 1.097 116 Y HN 0.525 nan 8.280 nan 0.000 0.514 117 P HA -0.117 nan 4.420 nan 0.000 0.225 117 P C 0.733 177.979 177.300 -0.090 0.000 1.148 117 P CA 1.131 63.966 63.100 -0.441 0.000 0.779 117 P CB 0.493 32.056 31.700 -0.229 0.000 0.780 118 A N -1.790 121.009 122.820 -0.034 0.000 2.631 118 A HA 0.181 4.511 4.320 0.017 0.000 0.294 118 A C 0.035 177.634 177.584 0.026 0.000 1.156 118 A CA -0.699 51.346 52.037 0.014 0.000 0.963 118 A CB -1.052 17.944 19.000 -0.007 0.000 1.202 118 A HN 0.024 nan 8.150 nan 0.000 0.523 119 Y N 1.740 122.034 120.300 -0.010 0.000 2.944 119 Y HA 0.045 4.605 4.550 0.016 0.000 0.340 119 Y C -1.164 174.722 175.900 -0.024 0.000 1.275 119 Y CA -0.085 57.997 58.100 -0.031 0.000 1.590 119 Y CB 0.757 39.232 38.460 0.025 0.000 1.218 119 Y HN 0.295 nan 8.280 nan 0.000 0.576 120 P HA -0.001 nan 4.420 nan 0.000 0.245 120 P C 0.075 176.980 177.300 -0.658 0.000 1.206 120 P CA 0.320 62.590 63.100 -1.384 0.000 0.781 120 P CB 0.253 31.385 31.700 -0.947 0.000 0.994 121 S N 0.544 116.042 115.700 -0.336 0.000 2.568 121 S HA 0.087 4.567 4.470 0.017 0.000 0.282 121 S C 1.394 175.939 174.600 -0.092 0.000 1.338 121 S CA 0.395 58.488 58.200 -0.178 0.000 1.045 121 S CB 0.123 63.265 63.200 -0.096 0.000 0.873 121 S HN 0.308 nan 8.310 nan 0.000 0.516 122 T N 1.968 116.503 114.554 -0.031 0.000 3.107 122 T HA 0.384 4.744 4.350 0.017 0.000 0.249 122 T C 0.583 175.335 174.700 0.086 0.000 1.096 122 T CA 0.193 62.373 62.100 0.133 0.000 1.012 122 T CB -0.266 68.665 68.868 0.105 0.000 0.977 122 T HN 0.797 nan 8.240 nan 0.000 0.527 123 A N 0.800 123.635 122.820 0.025 0.000 2.545 123 A HA 0.516 4.846 4.320 0.017 0.000 0.253 123 A C 1.713 179.295 177.584 -0.004 0.000 1.074 123 A CA 0.243 52.284 52.037 0.006 0.000 0.760 123 A CB -1.207 17.790 19.000 -0.005 0.000 1.005 123 A HN 1.486 nan 8.150 nan 0.000 0.506 124 G N 1.252 110.047 108.800 -0.009 0.000 2.159 124 G HA2 -0.125 3.845 3.960 0.017 0.000 0.256 124 G HA3 -0.125 3.845 3.960 0.017 0.000 0.256 124 G C 0.589 175.448 174.900 -0.067 0.000 0.977 124 G CA 0.279 45.366 45.100 -0.022 0.000 0.652 124 G HN 2.152 nan 8.290 nan 0.000 0.531 125 V N 2.452 122.304 119.914 -0.104 0.000 2.681 125 V HA 0.449 4.579 4.120 0.017 0.000 0.306 125 V C 0.996 176.998 176.094 -0.153 0.000 1.077 125 V CA 1.528 63.661 62.300 -0.279 0.000 1.224 125 V CB 0.598 32.199 31.823 -0.369 0.000 0.879 125 V HN 1.213 nan 8.190 nan 0.000 0.494 126 T N 5.743 120.214 114.554 -0.137 0.000 2.855 126 T HA 0.694 5.054 4.350 0.017 0.000 0.281 126 T C -0.805 173.924 174.700 0.048 0.000 1.007 126 T CA -0.821 61.300 62.100 0.036 0.000 1.009 126 T CB 1.650 70.591 68.868 0.122 0.000 0.983 126 T HN 0.949 nan 8.240 nan 0.000 0.455 127 L N 1.667 122.994 121.223 0.174 0.000 2.470 127 L HA 0.683 5.033 4.340 0.017 0.000 0.268 127 L C -0.935 176.169 176.870 0.390 0.000 0.964 127 L CA -0.242 54.723 54.840 0.209 0.000 0.839 127 L CB 2.430 44.557 42.059 0.114 0.000 1.276 127 L HN 0.816 nan 8.230 nan 0.000 0.403 128 S N 5.429 121.341 115.700 0.352 0.000 2.449 128 S HA 0.711 5.191 4.470 0.017 0.000 0.310 128 S C -0.582 174.331 174.600 0.522 0.000 1.096 128 S CA -0.494 58.005 58.200 0.498 0.000 1.095 128 S CB 0.895 64.314 63.200 0.366 0.000 1.007 128 S HN 0.531 nan 8.310 nan 0.000 0.474 129 L N 2.929 124.504 121.223 0.586 0.000 2.322 129 L HA 0.548 4.898 4.340 0.017 0.000 0.279 129 L C 0.267 177.424 176.870 0.478 0.000 1.036 129 L CA -0.649 54.465 54.840 0.457 0.000 0.807 129 L CB 1.631 43.914 42.059 0.373 0.000 1.226 129 L HN 0.607 nan 8.230 nan 0.000 0.433 130 S N 0.599 116.466 115.700 0.279 0.000 2.462 130 S HA 0.661 5.141 4.470 0.017 0.000 0.294 130 S C -0.563 173.814 174.600 -0.372 0.000 1.144 130 S CA -0.810 57.371 58.200 -0.032 0.000 1.088 130 S CB 1.259 64.361 63.200 -0.164 0.000 1.009 130 S HN 0.560 nan 8.310 nan 0.000 0.484 131 c N 2.517 120.801 118.600 -0.527 0.000 2.707 131 c HA 0.821 5.401 4.570 0.017 0.000 0.313 131 c C -0.820 172.892 174.090 -0.629 0.000 1.209 131 c CA -0.869 55.208 56.329 -0.421 0.000 1.635 131 c CB 0.343 42.837 42.510 -0.027 0.000 2.206 131 c HN 0.910 nan 8.230 nan 0.000 0.485 132 F N 0.569 120.591 119.950 0.120 0.000 2.578 132 F HA 0.371 4.906 4.527 0.014 0.000 0.311 132 F C 0.271 176.131 175.800 0.099 0.000 1.094 132 F CA -0.558 57.508 58.000 0.111 0.000 0.923 132 F CB 0.986 40.051 39.000 0.109 0.000 1.230 132 F HN 0.504 nan 8.300 nan 0.000 0.450 133 D N 0.658 121.229 120.400 0.285 0.000 2.393 133 D HA -0.008 4.642 4.640 0.017 0.000 0.246 133 D C 1.302 177.732 176.300 0.216 0.000 1.275 133 D CA 0.125 54.252 54.000 0.213 0.000 0.979 133 D CB 1.425 42.353 40.800 0.214 0.000 1.101 133 D HN 0.407 nan 8.370 nan 0.000 0.505 134 V N 0.735 120.746 119.914 0.162 0.000 2.469 134 V HA -0.175 3.955 4.120 0.017 0.000 0.251 134 V C 0.687 176.870 176.094 0.148 0.000 1.064 134 V CA 2.123 64.501 62.300 0.130 0.000 1.066 134 V CB -0.206 31.661 31.823 0.073 0.000 0.667 134 V HN 0.462 nan 8.190 nan 0.000 0.461 135 D N -0.595 119.921 120.400 0.192 0.000 2.424 135 D HA 0.202 4.852 4.640 0.017 0.000 0.220 135 D C 1.707 178.066 176.300 0.099 0.000 1.150 135 D CA 0.799 54.880 54.000 0.135 0.000 0.831 135 D CB 0.615 41.505 40.800 0.152 0.000 0.981 135 D HN 0.544 nan 8.370 nan 0.000 0.500 136 G N 0.194 109.093 108.800 0.164 0.000 2.448 136 G HA2 -0.274 3.696 3.960 0.017 0.000 0.218 136 G HA3 -0.274 3.696 3.960 0.017 0.000 0.218 136 G C 1.275 176.209 174.900 0.056 0.000 1.135 136 G CA 0.370 45.615 45.100 0.242 0.000 0.784 136 G HN 0.286 nan 8.290 nan 0.000 0.543 137 Y N 1.546 121.600 120.300 -0.410 0.000 2.509 137 Y HA 0.353 4.912 4.550 0.014 0.000 0.270 137 Y C 1.760 177.456 175.900 -0.340 0.000 1.103 137 Y CA -0.309 57.359 58.100 -0.720 0.000 1.278 137 Y CB 0.226 38.024 38.460 -1.102 0.000 1.087 137 Y HN 0.083 nan 8.280 nan 0.000 0.542 141 G N 1.771 110.592 108.800 0.035 0.000 2.428 141 G HA2 0.266 4.236 3.960 0.017 0.000 0.681 141 G HA3 0.266 4.236 3.960 0.017 0.000 0.681 141 G C -0.268 174.681 174.900 0.082 0.000 1.340 141 G CA -0.122 45.031 45.100 0.089 0.000 0.915 141 G HN 1.344 nan 8.290 nan 0.000 0.645 142 F N 0.494 120.408 119.950 -0.060 0.000 2.163 142 F HA 0.260 4.807 4.527 0.034 0.000 0.297 142 F C 1.445 177.072 175.800 -0.289 0.000 1.094 142 F CA 0.966 58.832 58.000 -0.223 0.000 1.290 142 F CB 0.095 38.860 39.000 -0.392 0.000 1.017 142 F HN 0.402 nan 8.300 nan 0.000 0.483 143 Y N 3.356 123.756 120.300 0.166 0.000 2.570 143 Y HA 0.189 4.748 4.550 0.015 0.000 0.336 143 Y C 1.288 177.202 175.900 0.023 0.000 1.284 143 Y CA -0.567 57.586 58.100 0.089 0.000 1.761 143 Y CB -0.466 38.105 38.460 0.186 0.000 1.724 143 Y HN 0.086 nan 8.280 nan 0.000 0.455 144 R N 0.250 120.746 120.500 -0.007 0.000 2.359 144 R HA 0.210 4.560 4.340 0.017 0.000 0.231 144 R C 0.441 176.786 176.300 0.075 0.000 0.913 144 R CA 0.129 56.237 56.100 0.015 0.000 1.075 144 R CB -0.447 29.803 30.300 -0.083 0.000 1.087 144 R HN 0.589 nan 8.270 nan 0.000 0.515 145 G N 1.147 110.007 108.800 0.099 0.000 2.491 145 G HA2 0.258 4.228 3.960 0.017 0.000 0.238 145 G HA3 0.258 4.228 3.960 0.017 0.000 0.238 145 G C -0.458 174.546 174.900 0.174 0.000 1.277 145 G CA 0.231 45.395 45.100 0.107 0.000 0.851 145 G HN 0.482 nan 8.290 nan 0.000 0.573 146 S N -0.030 115.772 115.700 0.170 0.000 2.651 146 S HA 0.891 5.371 4.470 0.017 0.000 0.279 146 S C -0.489 174.203 174.600 0.153 0.000 1.148 146 S CA -0.191 58.091 58.200 0.137 0.000 0.837 146 S CB 2.077 65.380 63.200 0.172 0.000 1.138 146 S HN 1.966 nan 8.310 nan 0.000 0.478 147 A N 0.569 123.442 122.820 0.087 0.000 2.556 147 A HA 0.758 5.088 4.320 0.017 0.000 0.294 147 A C -1.382 176.444 177.584 0.405 0.000 1.091 147 A CA -0.682 51.483 52.037 0.214 0.000 0.704 147 A CB 1.247 20.345 19.000 0.164 0.000 1.300 147 A HN 1.084 nan 8.150 nan 0.000 0.406 148 H N 1.405 120.751 119.070 0.460 0.000 2.587 148 H HA 0.674 5.236 4.556 0.011 0.000 0.325 148 H C -1.708 173.920 175.328 0.499 0.000 1.012 148 H CA -0.678 55.726 56.048 0.593 0.000 1.213 148 H CB 0.693 30.975 29.762 0.866 0.000 1.431 148 H HN 0.534 nan 8.280 nan 0.000 0.492 149 L N 5.986 127.449 121.223 0.399 0.000 2.362 149 L HA 0.380 4.730 4.340 0.017 0.000 0.275 149 L C -1.251 175.664 176.870 0.075 0.000 0.998 149 L CA -0.989 53.843 54.840 -0.013 0.000 0.820 149 L CB 1.362 43.430 42.059 0.014 0.000 1.270 149 L HN 0.613 nan 8.230 nan 0.000 0.415 150 W N 2.409 123.444 121.300 -0.441 0.000 2.819 150 W HA 0.831 5.494 4.660 0.004 0.000 0.337 150 W C -1.827 174.435 176.519 -0.429 0.000 1.077 150 W CA -0.913 56.285 57.345 -0.245 0.000 1.226 150 W CB 0.657 29.987 29.460 -0.216 0.000 1.419 150 W HN 0.052 nan 8.180 nan 0.000 0.502 151 F N 1.403 121.442 119.950 0.149 0.000 2.577 151 F HA 0.723 5.261 4.527 0.018 0.000 0.318 151 F C 0.057 175.900 175.800 0.073 0.000 1.065 151 F CA -1.248 56.780 58.000 0.046 0.000 0.929 151 F CB 2.648 41.661 39.000 0.021 0.000 1.237 151 F HN 0.245 nan 8.300 nan 0.000 0.468 152 T N 1.372 116.053 114.554 0.211 0.000 2.841 152 T HA 0.283 4.643 4.350 0.017 0.000 0.285 152 T C -0.923 173.838 174.700 0.101 0.000 0.991 152 T CA -0.691 61.487 62.100 0.131 0.000 0.966 152 T CB 1.095 70.020 68.868 0.094 0.000 0.962 152 T HN 0.634 nan 8.240 nan 0.000 0.438 153 D N 2.228 122.664 120.400 0.060 0.000 2.751 153 D HA -0.186 4.464 4.640 0.017 0.000 0.233 153 D C 1.201 177.532 176.300 0.053 0.000 1.149 153 D CA 1.759 55.782 54.000 0.039 0.000 0.682 153 D CB -1.155 39.663 40.800 0.030 0.000 1.068 153 D HN 1.287 nan 8.370 nan 0.000 0.429 154 G N -1.651 107.190 108.800 0.068 0.000 2.179 154 G HA2 -0.275 3.695 3.960 0.017 0.000 0.257 154 G HA3 -0.275 3.695 3.960 0.017 0.000 0.257 154 G C 0.245 175.250 174.900 0.175 0.000 1.010 154 G CA 0.413 45.534 45.100 0.035 0.000 0.736 154 G HN 0.614 nan 8.290 nan 0.000 0.513 155 V N 0.566 120.643 119.914 0.272 0.000 2.531 155 V HA 0.592 4.722 4.120 0.017 0.000 0.301 155 V C 0.429 176.607 176.094 0.140 0.000 1.034 155 V CA -1.063 61.370 62.300 0.223 0.000 0.865 155 V CB 1.817 33.686 31.823 0.077 0.000 0.995 155 V HN 0.409 nan 8.190 nan 0.000 0.424 156 L N 4.941 126.126 121.223 -0.062 0.000 2.534 156 L HA 0.173 4.523 4.340 0.017 0.000 0.271 156 L C 1.239 177.832 176.870 -0.462 0.000 1.178 156 L CA 1.020 55.492 54.840 -0.613 0.000 0.907 156 L CB 0.629 42.303 42.059 -0.642 0.000 1.164 156 L HN 0.688 nan 8.230 nan 0.000 0.482 157 Q N 4.069 123.530 119.800 -0.566 0.000 2.392 157 Q HA 0.420 4.770 4.340 0.017 0.000 0.219 157 Q C 0.572 176.189 176.000 -0.637 0.000 0.895 157 Q CA 0.676 56.239 55.803 -0.401 0.000 0.929 157 Q CB 1.082 29.755 28.738 -0.108 0.000 1.077 157 Q HN 0.850 nan 8.270 nan 0.000 0.532 158 G N 0.798 108.814 108.800 -1.308 0.000 2.451 158 G HA2 0.480 4.450 3.960 0.017 0.000 0.292 158 G HA3 0.480 4.450 3.960 0.017 0.000 0.292 158 G C -1.756 171.947 174.900 -1.995 0.000 1.427 158 G CA -0.773 43.430 45.100 -1.495 0.000 0.792 158 G HN 0.035 nan 8.290 nan 0.000 0.498 159 K N -1.042 118.572 120.400 -1.309 0.000 2.556 159 K HA 0.847 5.177 4.320 0.017 0.000 0.274 159 K C -1.051 175.499 176.600 -0.082 0.000 0.966 159 K CA -1.190 54.679 56.287 -0.696 0.000 0.865 159 K CB 2.862 35.056 32.500 -0.510 0.000 1.444 159 K HN 0.734 nan 8.250 nan 0.000 0.433 160 R N 0.988 121.603 120.500 0.191 0.000 2.643 160 R HA 0.202 4.552 4.340 0.017 0.000 0.269 160 R C -1.795 174.238 176.300 -0.445 0.000 1.037 160 R CA -0.430 55.649 56.100 -0.036 0.000 0.894 160 R CB 2.223 32.498 30.300 -0.042 0.000 1.238 160 R HN 0.907 nan 8.270 nan 0.000 0.459 161 Q N 2.032 121.280 119.800 -0.921 0.000 2.451 161 Q HA 0.575 4.925 4.340 0.017 0.000 0.281 161 Q C -1.593 173.766 176.000 -1.068 0.000 1.099 161 Q CA -0.695 54.505 55.803 -1.005 0.000 0.806 161 Q CB 1.869 29.837 28.738 -1.283 0.000 1.419 161 Q HN 0.451 nan 8.270 nan 0.000 0.427 162 W N 1.145 122.351 121.300 -0.157 0.000 2.839 162 W HA 0.314 4.958 4.660 -0.027 0.000 0.334 162 W C -0.642 175.811 176.519 -0.110 0.000 1.064 162 W CA -0.484 56.799 57.345 -0.103 0.000 1.236 162 W CB 1.747 31.171 29.460 -0.061 0.000 1.405 162 W HN 0.925 nan 8.180 nan 0.000 0.478 163 D N 0.819 121.267 120.400 0.080 0.000 3.077 163 D HA -0.206 4.444 4.640 0.017 0.000 0.217 163 D C 0.032 176.318 176.300 -0.023 0.000 1.162 163 D CA 1.042 55.050 54.000 0.013 0.000 0.943 163 D CB -1.313 39.499 40.800 0.020 0.000 1.122 163 D HN 0.256 nan 8.370 nan 0.000 0.413 164 L N 0.580 121.771 121.223 -0.053 0.000 2.417 164 L HA 0.338 4.688 4.340 0.017 0.000 0.268 164 L C 1.158 178.028 176.870 -0.001 0.000 1.158 164 L CA -0.264 54.555 54.840 -0.035 0.000 0.819 164 L CB 1.262 43.246 42.059 -0.124 0.000 1.112 164 L HN -0.026 nan 8.230 nan 0.000 0.458 165 V N 0.000 119.959 119.914 0.075 0.000 2.409 165 V HA 0.000 4.130 4.120 0.017 0.000 0.244 165 V CA 0.000 62.366 62.300 0.110 0.000 1.235 165 V CB 0.000 31.930 31.823 0.178 0.000 1.184 165 V HN 0.000 nan 8.190 nan 0.000 0.556