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 1xv2_1_C DATA FIRST_RESID 2 DATA SEQUENCE TNVLYQHGTL GTLXAGLLEG TATINELLEH GNLGIATLTG SDGEVIFLDG DATA SEQUENCE KAYHANEHKE FIELKGDEKV PYASITNFKA SKTFPLQQLS QDDVFAQIKN DATA SEQUENCE EXLSENLFSA VKIYGTFKHX HVRXXPAQQP PYTRLIDSAR RQPEEKRQDI DATA SEQUENCE RGAIVGFFTP ELFHGVGSAG FHIHFADDER AYGGHVLDFE VDDVVVEIQN DATA SEQUENCE FETFQQHFPV NNETFVKAKI DYKDVAEEIR EAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.758 174.700 0.096 0.000 1.109 2 T CA 0.000 62.138 62.100 0.063 0.000 1.349 2 T CB 0.000 68.892 68.868 0.040 0.000 0.612 3 N N 1.471 120.258 118.700 0.145 0.000 2.414 3 N HA 0.548 5.294 4.740 0.010 0.000 0.256 3 N C -0.935 174.812 175.510 0.396 0.000 1.029 3 N CA -0.247 52.963 53.050 0.266 0.000 0.948 3 N CB 1.787 40.401 38.487 0.211 0.000 1.102 3 N HN 0.090 nan 8.380 nan 0.000 0.496 4 V N 2.615 122.690 119.914 0.269 0.000 2.495 4 V HA 0.372 4.498 4.120 0.010 0.000 0.298 4 V C -0.510 175.375 176.094 -0.349 0.000 1.031 4 V CA -0.924 61.382 62.300 0.010 0.000 0.871 4 V CB 1.678 33.489 31.823 -0.020 0.000 0.988 4 V HN 0.453 nan 8.190 nan 0.000 0.432 5 L N 5.594 126.311 121.223 -0.843 0.000 2.275 5 L HA 0.534 4.880 4.340 0.010 0.000 0.288 5 L C -0.987 175.461 176.870 -0.703 0.000 1.046 5 L CA -0.144 54.004 54.840 -1.154 0.000 0.805 5 L CB 0.874 41.995 42.059 -1.564 0.000 1.193 5 L HN 0.648 nan 8.230 nan 0.000 0.426 6 Y N 4.353 124.249 120.300 -0.674 0.000 2.360 6 Y HA 0.587 5.141 4.550 0.006 0.000 0.337 6 Y C -0.489 175.034 175.900 -0.628 0.000 1.039 6 Y CA -0.185 57.536 58.100 -0.632 0.000 1.109 6 Y CB 1.191 39.350 38.460 -0.501 0.000 1.201 6 Y HN 0.766 nan 8.280 nan 0.000 0.458 7 Q N 4.110 123.178 119.800 -1.220 0.000 2.331 7 Q HA 0.290 4.636 4.340 0.010 0.000 0.272 7 Q C -2.116 173.325 176.000 -0.932 0.000 1.062 7 Q CA -1.004 54.283 55.803 -0.860 0.000 0.806 7 Q CB 1.383 29.760 28.738 -0.602 0.000 1.312 7 Q HN 0.858 nan 8.270 nan 0.000 0.431 8 H N 2.399 121.119 119.070 -0.582 0.000 2.587 8 H HA 0.635 5.196 4.556 0.008 0.000 0.325 8 H C 0.019 175.239 175.328 -0.180 0.000 1.012 8 H CA 1.037 56.865 56.048 -0.367 0.000 1.213 8 H CB 1.195 30.879 29.762 -0.130 0.000 1.431 8 H HN 0.936 nan 8.280 nan 0.000 0.492 9 G N 3.049 111.367 108.800 -0.804 0.000 2.796 9 G HA2 -0.034 3.932 3.960 0.010 0.000 0.226 9 G HA3 -0.034 3.932 3.960 0.010 0.000 0.226 9 G C -0.402 174.378 174.900 -0.200 0.000 1.381 9 G CA -0.275 44.499 45.100 -0.544 0.000 0.867 9 G HN 1.232 nan 8.290 nan 0.000 0.552 10 T N -2.671 111.739 114.554 -0.241 0.000 2.906 10 T HA 0.627 4.983 4.350 0.010 0.000 0.295 10 T C 1.096 175.289 174.700 -0.844 0.000 1.075 10 T CA 0.181 62.073 62.100 -0.347 0.000 1.005 10 T CB 1.903 70.672 68.868 -0.165 0.000 1.136 10 T HN 1.644 nan 8.240 nan 0.000 0.498 11 L N 2.146 122.771 121.223 -0.996 0.000 2.056 11 L HA 0.249 4.595 4.340 0.010 0.000 0.207 11 L C 2.508 179.171 176.870 -0.346 0.000 1.078 11 L CA 2.617 56.957 54.840 -0.832 0.000 0.749 11 L CB -1.292 40.521 42.059 -0.410 0.000 0.901 11 L HN 0.998 nan 8.230 nan 0.000 0.433 12 G N -1.814 106.865 108.800 -0.202 0.000 2.440 12 G HA2 -0.278 3.688 3.960 0.010 0.000 0.218 12 G HA3 -0.278 3.688 3.960 0.010 0.000 0.218 12 G C 1.459 176.461 174.900 0.171 0.000 1.154 12 G CA 1.286 46.382 45.100 -0.007 0.000 0.767 12 G HN 0.427 nan 8.290 nan 0.000 0.552 13 T N 0.520 115.166 114.554 0.154 0.000 2.867 13 T HA 0.046 4.402 4.350 0.010 0.000 0.268 13 T C 1.216 175.919 174.700 0.004 0.000 1.057 13 T CA 0.311 62.509 62.100 0.163 0.000 1.136 13 T CB -0.120 68.876 68.868 0.214 0.000 0.874 13 T HN 0.130 nan 8.240 nan 0.000 0.466 17 G N -1.007 107.767 108.800 -0.044 0.000 2.205 17 G HA2 0.003 3.969 3.960 0.010 0.000 0.180 17 G HA3 0.003 3.969 3.960 0.010 0.000 0.180 17 G C -0.255 174.649 174.900 0.006 0.000 1.004 17 G CA -0.003 45.091 45.100 -0.010 0.000 0.670 17 G HN 0.747 nan 8.290 nan 0.000 0.496 18 L N 2.072 123.293 121.223 -0.003 0.000 2.356 18 L HA 0.502 4.848 4.340 0.010 0.000 0.282 18 L C 1.509 178.337 176.870 -0.072 0.000 1.132 18 L CA 0.224 55.087 54.840 0.037 0.000 0.923 18 L CB 0.714 42.840 42.059 0.112 0.000 1.278 18 L HN 0.218 nan 8.230 nan 0.000 0.436 19 L N 0.741 121.795 121.223 -0.282 0.000 2.607 19 L HA 0.230 4.576 4.340 0.010 0.000 0.228 19 L C 0.873 177.552 176.870 -0.319 0.000 1.123 19 L CA -0.149 54.385 54.840 -0.510 0.000 0.890 19 L CB -0.106 41.284 42.059 -1.115 0.000 1.103 19 L HN 0.541 nan 8.230 nan 0.000 0.468 20 E N 1.494 121.681 120.200 -0.023 0.000 2.452 20 E HA 0.105 4.461 4.350 0.010 0.000 0.261 20 E C 0.525 177.174 176.600 0.082 0.000 0.987 20 E CA -0.146 56.338 56.400 0.140 0.000 0.926 20 E CB 0.987 30.807 29.700 0.201 0.000 0.934 20 E HN 0.221 nan 8.360 nan 0.000 0.452 21 G N 1.211 110.064 108.800 0.087 0.000 2.380 21 G HA2 0.142 4.108 3.960 0.010 0.000 0.262 21 G HA3 0.142 4.108 3.960 0.010 0.000 0.262 21 G C 0.652 175.611 174.900 0.098 0.000 1.243 21 G CA -0.235 44.911 45.100 0.077 0.000 0.865 21 G HN 0.581 nan 8.290 nan 0.000 0.513 22 T N -1.635 112.998 114.554 0.132 0.000 3.043 22 T HA 0.624 4.980 4.350 0.010 0.000 0.272 22 T C 0.478 175.239 174.700 0.102 0.000 0.990 22 T CA 0.498 62.699 62.100 0.170 0.000 0.897 22 T CB 0.495 69.511 68.868 0.247 0.000 1.111 22 T HN 1.237 nan 8.240 nan 0.000 0.529 23 A N 0.444 123.244 122.820 -0.033 0.000 2.594 23 A HA 0.747 5.073 4.320 0.010 0.000 0.295 23 A C -0.381 177.144 177.584 -0.099 0.000 1.071 23 A CA -0.649 51.264 52.037 -0.207 0.000 0.685 23 A CB 1.443 20.020 19.000 -0.705 0.000 1.285 23 A HN 0.125 nan 8.150 nan 0.000 0.405 24 T N 0.585 115.088 114.554 -0.086 0.000 2.902 24 T HA 0.417 4.773 4.350 0.010 0.000 0.280 24 T C 1.373 176.058 174.700 -0.024 0.000 0.992 24 T CA -0.615 61.459 62.100 -0.044 0.000 1.015 24 T CB 0.105 68.949 68.868 -0.041 0.000 1.044 24 T HN 0.409 nan 8.240 nan 0.000 0.520 25 I N 2.796 123.372 120.570 0.009 0.000 2.226 25 I HA -0.148 4.027 4.170 0.010 0.000 0.245 25 I C 2.258 178.390 176.117 0.025 0.000 1.100 25 I CA 1.663 63.011 61.300 0.079 0.000 1.374 25 I CB -1.396 36.643 38.000 0.064 0.000 1.057 25 I HN 0.728 nan 8.210 nan 0.000 0.413 26 N N 0.538 119.224 118.700 -0.023 0.000 2.104 26 N HA -0.222 4.523 4.740 0.010 0.000 0.190 26 N C 1.678 177.126 175.510 -0.103 0.000 1.024 26 N CA 1.299 54.312 53.050 -0.061 0.000 0.853 26 N CB -0.061 38.391 38.487 -0.059 0.000 1.008 26 N HN 0.442 nan 8.380 nan 0.000 0.424 27 E N 0.441 120.581 120.200 -0.101 0.000 2.110 27 E HA -0.144 4.212 4.350 0.010 0.000 0.193 27 E C 1.813 178.328 176.600 -0.141 0.000 0.988 27 E CA 0.604 56.925 56.400 -0.132 0.000 0.804 27 E CB 0.063 29.690 29.700 -0.123 0.000 0.745 27 E HN 0.273 nan 8.360 nan 0.000 0.458 28 L N 0.562 121.710 121.223 -0.126 0.000 2.056 28 L HA -0.134 4.212 4.340 0.010 0.000 0.207 28 L C 2.318 178.996 176.870 -0.319 0.000 1.078 28 L CA 1.340 56.071 54.840 -0.180 0.000 0.749 28 L CB -0.772 41.183 42.059 -0.173 0.000 0.901 28 L HN 0.263 nan 8.230 nan 0.000 0.433 29 L N -0.435 120.613 121.223 -0.292 0.000 2.265 29 L HA -0.208 4.138 4.340 0.010 0.000 0.215 29 L C 2.213 178.917 176.870 -0.277 0.000 1.117 29 L CA 0.803 55.470 54.840 -0.287 0.000 0.782 29 L CB -0.339 41.624 42.059 -0.161 0.000 0.914 29 L HN 0.344 nan 8.230 nan 0.000 0.441 30 E N -1.098 118.905 120.200 -0.327 0.000 2.347 30 E HA -0.144 4.212 4.350 0.010 0.000 0.196 30 E C 1.420 177.660 176.600 -0.601 0.000 1.008 30 E CA 0.547 56.687 56.400 -0.433 0.000 0.852 30 E CB 0.078 29.475 29.700 -0.505 0.000 0.783 30 E HN 0.590 nan 8.360 nan 0.000 0.505 31 H N -1.029 117.784 119.070 -0.428 0.000 2.705 31 H HA 0.322 4.883 4.556 0.007 0.000 0.269 31 H C 0.790 175.922 175.328 -0.326 0.000 0.998 31 H CA 0.733 56.482 56.048 -0.498 0.000 1.193 31 H CB 1.373 30.556 29.762 -0.966 0.000 1.485 31 H HN 0.138 nan 8.280 nan 0.000 0.521 32 G N 0.788 109.471 108.800 -0.194 0.000 2.342 32 G HA2 0.065 4.031 3.960 0.010 0.000 0.297 32 G HA3 0.065 4.031 3.960 0.010 0.000 0.297 32 G C -0.785 174.036 174.900 -0.130 0.000 1.313 32 G CA -0.509 44.522 45.100 -0.115 0.000 0.830 32 G HN 0.222 nan 8.290 nan 0.000 0.506 33 N N -1.391 117.293 118.700 -0.026 0.000 2.143 33 N HA 0.312 5.058 4.740 0.010 0.000 0.229 33 N C -0.229 175.324 175.510 0.071 0.000 1.294 33 N CA -0.033 53.020 53.050 0.006 0.000 0.883 33 N CB 1.130 39.638 38.487 0.036 0.000 1.148 33 N HN 0.672 nan 8.380 nan 0.000 0.511 34 L N -0.400 120.880 121.223 0.095 0.000 2.516 34 L HA 0.823 5.169 4.340 0.010 0.000 0.267 34 L C -0.811 176.177 176.870 0.196 0.000 0.957 34 L CA -0.258 54.638 54.840 0.094 0.000 0.860 34 L CB 1.295 43.315 42.059 -0.065 0.000 1.265 34 L HN 0.249 nan 8.230 nan 0.000 0.403 35 G N 4.382 113.337 108.800 0.257 0.000 2.348 35 G HA2 0.433 4.399 3.960 0.010 0.000 0.296 35 G HA3 0.433 4.399 3.960 0.010 0.000 0.296 35 G C -1.919 173.154 174.900 0.289 0.000 1.258 35 G CA -0.126 45.212 45.100 0.396 0.000 0.868 35 G HN 0.972 nan 8.290 nan 0.000 0.488 36 I N -3.245 117.474 120.570 0.249 0.000 2.894 36 I HA 0.959 5.135 4.170 0.010 0.000 0.302 36 I C -0.229 175.840 176.117 -0.080 0.000 1.188 36 I CA -0.928 60.268 61.300 -0.173 0.000 1.014 36 I CB 1.836 39.373 38.000 -0.771 0.000 1.242 36 I HN 1.697 nan 8.210 nan 0.000 0.430 37 A N 2.487 125.262 122.820 -0.074 0.000 2.573 37 A HA 0.878 5.204 4.320 0.010 0.000 0.310 37 A C -0.907 176.753 177.584 0.126 0.000 1.142 37 A CA -0.125 51.914 52.037 0.002 0.000 0.620 37 A CB 1.361 20.383 19.000 0.037 0.000 1.382 37 A HN 0.953 nan 8.150 nan 0.000 0.545 38 T N -0.913 113.708 114.554 0.111 0.000 2.762 38 T HA 0.647 5.003 4.350 0.010 0.000 0.301 38 T C -1.326 173.412 174.700 0.065 0.000 1.299 38 T CA -0.421 61.755 62.100 0.127 0.000 1.005 38 T CB 0.889 69.852 68.868 0.159 0.000 1.377 38 T HN 0.739 nan 8.240 nan 0.000 0.504 39 L N 0.942 122.187 121.223 0.037 0.000 2.347 39 L HA 0.535 4.881 4.340 0.010 0.000 0.268 39 L C 0.656 177.525 176.870 -0.002 0.000 1.019 39 L CA -1.193 53.631 54.840 -0.026 0.000 0.806 39 L CB 1.066 43.036 42.059 -0.149 0.000 1.339 39 L HN 0.645 nan 8.230 nan 0.000 0.463 40 T N 0.890 115.442 114.554 -0.004 0.000 2.923 40 T HA 0.121 4.477 4.350 0.010 0.000 0.304 40 T C 0.951 175.648 174.700 -0.004 0.000 1.044 40 T CA 1.293 63.399 62.100 0.010 0.000 1.141 40 T CB 0.218 69.120 68.868 0.056 0.000 1.023 40 T HN 1.010 nan 8.240 nan 0.000 0.533 41 G N 2.546 111.265 108.800 -0.134 0.000 2.155 41 G HA2 -0.308 3.658 3.960 0.010 0.000 0.257 41 G HA3 -0.308 3.658 3.960 0.010 0.000 0.257 41 G C 0.549 175.375 174.900 -0.123 0.000 0.983 41 G CA 0.731 45.715 45.100 -0.193 0.000 0.676 41 G HN 1.738 nan 8.290 nan 0.000 0.528 42 S N -1.185 114.459 115.700 -0.094 0.000 3.682 42 S HA -0.273 4.203 4.470 0.010 0.000 0.354 42 S C 0.238 174.853 174.600 0.024 0.000 1.034 42 S CA 1.534 59.722 58.200 -0.020 0.000 1.084 42 S CB -1.440 61.735 63.200 -0.042 0.000 0.903 42 S HN 1.673 nan 8.310 nan 0.000 0.470 43 D N 0.927 121.358 120.400 0.052 0.000 2.352 43 D HA 0.522 5.168 4.640 0.010 0.000 0.245 43 D C 1.105 177.536 176.300 0.219 0.000 1.224 43 D CA 1.786 55.847 54.000 0.101 0.000 0.879 43 D CB 0.196 41.059 40.800 0.105 0.000 1.057 43 D HN 1.010 nan 8.370 nan 0.000 0.491 44 G N 3.749 112.603 108.800 0.090 0.000 2.645 44 G HA2 -0.171 3.795 3.960 0.010 0.000 0.239 44 G HA3 -0.171 3.795 3.960 0.010 0.000 0.239 44 G C -0.829 174.074 174.900 0.005 0.000 1.331 44 G CA -0.456 44.632 45.100 -0.019 0.000 0.890 44 G HN 0.557 nan 8.290 nan 0.000 0.572 45 E N -0.609 119.509 120.200 -0.136 0.000 2.199 45 E HA 0.551 4.907 4.350 0.010 0.000 0.265 45 E C -0.445 176.141 176.600 -0.023 0.000 0.882 45 E CA -0.690 55.658 56.400 -0.087 0.000 0.759 45 E CB 2.108 31.630 29.700 -0.298 0.000 1.148 45 E HN 0.553 nan 8.360 nan 0.000 0.412 46 V N 3.772 123.738 119.914 0.087 0.000 2.472 46 V HA 0.417 4.543 4.120 0.010 0.000 0.290 46 V C -0.110 175.931 176.094 -0.088 0.000 1.037 46 V CA -0.688 61.560 62.300 -0.086 0.000 0.908 46 V CB 1.085 32.751 31.823 -0.262 0.000 0.985 46 V HN 0.485 nan 8.190 nan 0.000 0.454 47 I N 4.940 125.399 120.570 -0.186 0.000 2.439 47 I HA 0.429 4.605 4.170 0.010 0.000 0.285 47 I C -0.788 175.234 176.117 -0.159 0.000 1.021 47 I CA -0.037 61.224 61.300 -0.066 0.000 1.091 47 I CB 1.411 39.469 38.000 0.097 0.000 1.242 47 I HN 0.310 nan 8.210 nan 0.000 0.439 48 F N 7.245 127.218 119.950 0.038 0.000 2.390 48 F HA 0.585 5.119 4.527 0.011 0.000 0.361 48 F C -0.231 175.574 175.800 0.007 0.000 1.124 48 F CA -0.602 57.396 58.000 -0.003 0.000 1.149 48 F CB 1.073 40.069 39.000 -0.007 0.000 1.160 48 F HN 0.227 nan 8.300 nan 0.000 0.501 49 L N 4.631 125.972 121.223 0.196 0.000 2.439 49 L HA 0.461 4.807 4.340 0.010 0.000 0.270 49 L C -0.421 176.520 176.870 0.120 0.000 0.972 49 L CA -0.399 54.528 54.840 0.145 0.000 0.836 49 L CB 1.306 43.482 42.059 0.195 0.000 1.255 49 L HN 0.583 nan 8.230 nan 0.000 0.404 50 D N 4.374 124.812 120.400 0.063 0.000 2.772 50 D HA -0.194 4.452 4.640 0.010 0.000 0.233 50 D C 1.061 177.383 176.300 0.037 0.000 1.143 50 D CA 1.590 55.618 54.000 0.047 0.000 0.700 50 D CB -1.079 39.745 40.800 0.040 0.000 1.076 50 D HN 1.335 nan 8.370 nan 0.000 0.430 51 G N -0.766 108.057 108.800 0.038 0.000 2.179 51 G HA2 -0.351 3.615 3.960 0.010 0.000 0.260 51 G HA3 -0.351 3.615 3.960 0.010 0.000 0.260 51 G C 0.286 175.178 174.900 -0.015 0.000 0.977 51 G CA 0.814 45.919 45.100 0.008 0.000 0.641 51 G HN 0.494 nan 8.290 nan 0.000 0.533 52 K N 0.134 120.506 120.400 -0.047 0.000 2.156 52 K HA 0.767 5.093 4.320 0.010 0.000 0.250 52 K C -0.133 176.299 176.600 -0.280 0.000 0.955 52 K CA -0.148 56.005 56.287 -0.223 0.000 0.855 52 K CB 2.132 34.381 32.500 -0.417 0.000 1.101 52 K HN 0.522 nan 8.250 nan 0.000 0.434 53 A N 2.544 125.151 122.820 -0.354 0.000 2.267 53 A HA 0.509 4.835 4.320 0.010 0.000 0.315 53 A C -1.457 175.827 177.584 -0.499 0.000 1.297 53 A CA -0.531 51.313 52.037 -0.321 0.000 0.865 53 A CB 0.052 18.997 19.000 -0.092 0.000 1.165 53 A HN 0.580 nan 8.150 nan 0.000 0.513 54 Y N 0.914 121.087 120.300 -0.213 0.000 2.457 54 Y HA 0.527 5.083 4.550 0.011 0.000 0.333 54 Y C 0.503 176.167 175.900 -0.392 0.000 1.119 54 Y CA -0.479 57.427 58.100 -0.323 0.000 1.143 54 Y CB 1.490 39.738 38.460 -0.353 0.000 1.230 54 Y HN 0.721 nan 8.280 nan 0.000 0.469 55 H N 1.189 119.990 119.070 -0.448 0.000 2.689 55 H HA 0.760 5.323 4.556 0.010 0.000 0.346 55 H C -1.694 173.331 175.328 -0.506 0.000 1.037 55 H CA -0.815 54.998 56.048 -0.392 0.000 1.234 55 H CB 1.412 31.038 29.762 -0.227 0.000 1.572 55 H HN 0.855 nan 8.280 nan 0.000 0.524 56 A N 4.972 127.311 122.820 -0.800 0.000 2.304 56 A HA 0.333 4.659 4.320 0.010 0.000 0.314 56 A C -0.442 176.783 177.584 -0.599 0.000 1.187 56 A CA -0.894 50.827 52.037 -0.527 0.000 0.810 56 A CB 0.596 19.473 19.000 -0.206 0.000 1.183 56 A HN 0.868 nan 8.150 nan 0.000 0.487 57 N N 0.922 119.367 118.700 -0.425 0.000 2.741 57 N HA 0.226 4.972 4.740 0.010 0.000 0.310 57 N C 0.671 176.071 175.510 -0.182 0.000 1.295 57 N CA -0.243 52.622 53.050 -0.308 0.000 0.893 57 N CB 0.301 38.688 38.487 -0.166 0.000 1.247 57 N HN 0.638 nan 8.380 nan 0.000 0.596 58 E N -1.361 118.695 120.200 -0.240 0.000 2.265 58 E HA -0.229 4.127 4.350 0.010 0.000 0.196 58 E C 0.033 176.495 176.600 -0.229 0.000 0.996 58 E CA 1.126 57.373 56.400 -0.256 0.000 0.832 58 E CB -0.499 28.998 29.700 -0.340 0.000 0.756 58 E HN 0.550 nan 8.360 nan 0.000 0.491 59 H N 0.938 120.020 119.070 0.021 0.000 2.524 59 H HA 0.203 4.765 4.556 0.010 0.000 0.280 59 H C 0.112 175.466 175.328 0.042 0.000 1.018 59 H CA 0.410 56.478 56.048 0.034 0.000 1.165 59 H CB 0.498 30.283 29.762 0.037 0.000 1.411 59 H HN 0.064 nan 8.280 nan 0.000 0.569 60 K N 0.166 120.629 120.400 0.105 0.000 3.391 60 K HA -0.173 4.153 4.320 0.010 0.000 0.307 60 K C -0.177 176.502 176.600 0.133 0.000 1.304 60 K CA 0.471 56.827 56.287 0.114 0.000 0.904 60 K CB -1.900 30.674 32.500 0.123 0.000 1.293 60 K HN 0.590 nan 8.250 nan 0.000 0.470 61 E N -0.264 120.008 120.200 0.120 0.000 2.313 61 E HA 0.515 4.871 4.350 0.010 0.000 0.272 61 E C -0.510 176.171 176.600 0.135 0.000 1.038 61 E CA -0.556 55.922 56.400 0.131 0.000 0.863 61 E CB 0.672 30.445 29.700 0.122 0.000 1.060 61 E HN 0.123 nan 8.360 nan 0.000 0.402 62 F N 3.892 123.850 119.950 0.013 0.000 2.579 62 F HA 0.421 4.955 4.527 0.010 0.000 0.325 62 F C -1.007 174.823 175.800 0.050 0.000 1.162 62 F CA -0.627 57.370 58.000 -0.004 0.000 0.946 62 F CB 0.696 39.676 39.000 -0.034 0.000 1.211 62 F HN 0.392 nan 8.300 nan 0.000 0.447 63 I N 1.058 121.593 120.570 -0.058 0.000 3.174 63 I HA 0.570 4.746 4.170 0.010 0.000 0.313 63 I C -1.533 174.636 176.117 0.088 0.000 1.155 63 I CA -1.012 60.343 61.300 0.091 0.000 0.977 63 I CB 2.208 40.256 38.000 0.080 0.000 1.248 63 I HN 0.504 nan 8.210 nan 0.000 0.453 64 E N 2.739 123.022 120.200 0.138 0.000 2.146 64 E HA 0.459 4.815 4.350 0.010 0.000 0.282 64 E C -1.103 175.476 176.600 -0.034 0.000 0.989 64 E CA -0.761 55.662 56.400 0.037 0.000 0.799 64 E CB 1.342 31.063 29.700 0.035 0.000 1.088 64 E HN 0.556 nan 8.360 nan 0.000 0.397 65 L N 4.417 125.585 121.223 -0.093 0.000 2.483 65 L HA 0.043 4.389 4.340 0.010 0.000 0.275 65 L C 1.571 178.403 176.870 -0.064 0.000 1.220 65 L CA 0.219 55.011 54.840 -0.081 0.000 0.833 65 L CB 0.428 42.419 42.059 -0.112 0.000 1.102 65 L HN 0.630 nan 8.230 nan 0.000 0.490 66 K N 1.162 121.534 120.400 -0.048 0.000 2.167 66 K HA 0.043 4.369 4.320 0.010 0.000 0.203 66 K C 1.215 177.792 176.600 -0.038 0.000 1.052 66 K CA 0.912 57.178 56.287 -0.036 0.000 0.956 66 K CB 0.083 32.567 32.500 -0.026 0.000 0.735 66 K HN 0.997 nan 8.250 nan 0.000 0.451 67 G N 1.346 110.122 108.800 -0.040 0.000 2.336 67 G HA2 -0.188 3.778 3.960 0.010 0.000 0.194 67 G HA3 -0.188 3.778 3.960 0.010 0.000 0.194 67 G C 0.469 175.351 174.900 -0.031 0.000 0.999 67 G CA 0.299 45.379 45.100 -0.032 0.000 0.669 67 G HN 0.405 nan 8.290 nan 0.000 0.482 68 D N 0.991 121.372 120.400 -0.032 0.000 2.360 68 D HA 0.168 4.814 4.640 0.010 0.000 0.210 68 D C 0.479 176.761 176.300 -0.030 0.000 1.047 68 D CA 0.218 54.201 54.000 -0.028 0.000 0.854 68 D CB 0.068 40.854 40.800 -0.023 0.000 0.936 68 D HN 0.416 nan 8.370 nan 0.000 0.514 69 E N 1.184 121.358 120.200 -0.043 0.000 2.398 69 E HA 0.190 4.546 4.350 0.010 0.000 0.263 69 E C -0.148 176.429 176.600 -0.039 0.000 1.046 69 E CA 0.198 56.564 56.400 -0.057 0.000 0.908 69 E CB 0.904 30.539 29.700 -0.108 0.000 0.963 69 E HN 0.106 nan 8.360 nan 0.000 0.431 70 K N 0.873 121.256 120.400 -0.028 0.000 2.110 70 K HA 0.536 4.862 4.320 0.010 0.000 0.263 70 K C -0.766 175.837 176.600 0.004 0.000 0.975 70 K CA -0.960 55.324 56.287 -0.005 0.000 0.895 70 K CB 1.465 33.975 32.500 0.016 0.000 1.060 70 K HN 0.377 nan 8.250 nan 0.000 0.448 71 V N -0.620 119.314 119.914 0.033 0.000 2.656 71 V HA 0.435 4.561 4.120 0.010 0.000 0.307 71 V C -2.355 173.816 176.094 0.128 0.000 1.051 71 V CA -1.851 60.490 62.300 0.069 0.000 0.893 71 V CB 1.930 33.807 31.823 0.091 0.000 0.999 71 V HN 0.692 nan 8.190 nan 0.000 0.426 72 P HA 0.159 nan 4.420 nan 0.000 0.245 72 P C -0.538 176.886 177.300 0.207 0.000 1.203 72 P CA 0.686 63.864 63.100 0.130 0.000 0.792 72 P CB 0.269 31.998 31.700 0.049 0.000 0.997 73 Y N 0.319 120.661 120.300 0.071 0.000 2.474 73 Y HA 0.558 5.113 4.550 0.009 0.000 0.326 73 Y C -2.022 173.942 175.900 0.106 0.000 1.160 73 Y CA -1.389 56.738 58.100 0.044 0.000 1.056 73 Y CB 1.276 39.746 38.460 0.016 0.000 1.330 73 Y HN 0.067 nan 8.280 nan 0.000 0.447 74 A N 2.827 125.372 122.820 -0.458 0.000 2.605 74 A HA 0.834 5.160 4.320 0.010 0.000 0.294 74 A C -1.657 175.672 177.584 -0.425 0.000 1.062 74 A CA -0.548 51.277 52.037 -0.353 0.000 0.682 74 A CB 1.449 20.489 19.000 0.066 0.000 1.278 74 A HN 0.713 nan 8.150 nan 0.000 0.410 75 S N 0.347 115.885 115.700 -0.270 0.000 2.557 75 S HA 0.809 5.285 4.470 0.010 0.000 0.291 75 S C -0.885 173.675 174.600 -0.066 0.000 1.116 75 S CA -0.344 57.669 58.200 -0.311 0.000 0.992 75 S CB 1.304 64.239 63.200 -0.441 0.000 1.028 75 S HN 0.874 nan 8.310 nan 0.000 0.484 76 I N 1.581 122.063 120.570 -0.147 0.000 2.918 76 I HA 0.669 4.845 4.170 0.010 0.000 0.301 76 I C -1.217 174.911 176.117 0.018 0.000 1.312 76 I CA 0.007 61.318 61.300 0.017 0.000 1.007 76 I CB 2.505 40.345 38.000 -0.267 0.000 1.281 76 I HN 0.654 nan 8.210 nan 0.000 0.440 77 T N 3.365 118.035 114.554 0.193 0.000 2.894 77 T HA 0.404 4.760 4.350 0.010 0.000 0.309 77 T C -1.352 173.488 174.700 0.234 0.000 1.208 77 T CA -0.686 61.553 62.100 0.231 0.000 1.016 77 T CB 1.256 70.455 68.868 0.552 0.000 1.192 77 T HN 0.545 nan 8.240 nan 0.000 0.491 78 N N 3.209 122.024 118.700 0.192 0.000 2.555 78 N HA 0.188 4.933 4.740 0.010 0.000 0.244 78 N C -0.667 174.991 175.510 0.247 0.000 1.114 78 N CA -0.139 53.003 53.050 0.153 0.000 0.963 78 N CB -0.109 38.422 38.487 0.072 0.000 1.276 78 N HN 0.490 nan 8.380 nan 0.000 0.510 79 F N 2.284 122.306 119.950 0.119 0.000 2.590 79 F HA -0.019 4.513 4.527 0.009 0.000 0.389 79 F C 0.815 176.655 175.800 0.067 0.000 1.049 79 F CA 0.285 58.354 58.000 0.116 0.000 1.199 79 F CB 0.393 39.449 39.000 0.094 0.000 1.058 79 F HN 0.198 nan 8.300 nan 0.000 0.556 80 K N 5.823 125.917 120.400 -0.511 0.000 2.656 80 K HA 0.613 4.939 4.320 0.010 0.000 0.241 80 K C -1.191 175.013 176.600 -0.661 0.000 0.967 80 K CA -0.677 55.349 56.287 -0.435 0.000 0.946 80 K CB 0.867 33.260 32.500 -0.178 0.000 1.164 80 K HN 0.675 nan 8.250 nan 0.000 0.459 81 A N 2.333 124.708 122.820 -0.741 0.000 2.451 81 A HA 0.156 4.482 4.320 0.010 0.000 0.266 81 A C 0.945 178.391 177.584 -0.230 0.000 1.119 81 A CA 0.143 51.870 52.037 -0.516 0.000 0.786 81 A CB 0.268 19.095 19.000 -0.290 0.000 1.061 81 A HN 0.863 nan 8.150 nan 0.000 0.503 82 S N 1.560 117.162 115.700 -0.162 0.000 2.503 82 S HA 0.189 4.665 4.470 0.010 0.000 0.215 82 S C 0.523 175.114 174.600 -0.014 0.000 1.003 82 S CA 0.406 58.559 58.200 -0.078 0.000 0.910 82 S CB -0.010 63.148 63.200 -0.070 0.000 0.790 82 S HN 0.749 nan 8.310 nan 0.000 0.514 83 K N 0.625 121.038 120.400 0.022 0.000 2.501 83 K HA 0.508 4.834 4.320 0.010 0.000 0.252 83 K C -1.790 174.896 176.600 0.144 0.000 0.934 83 K CA -0.292 56.061 56.287 0.110 0.000 0.797 83 K CB 2.096 34.698 32.500 0.169 0.000 1.270 83 K HN 0.054 nan 8.250 nan 0.000 0.431 84 T N 3.970 118.622 114.554 0.163 0.000 2.886 84 T HA 0.654 5.010 4.350 0.010 0.000 0.292 84 T C -1.410 173.415 174.700 0.207 0.000 1.012 84 T CA -0.601 61.553 62.100 0.090 0.000 0.982 84 T CB 0.432 69.329 68.868 0.049 0.000 1.018 84 T HN 0.486 nan 8.240 nan 0.000 0.451 85 F N 1.287 121.269 119.950 0.054 0.000 2.665 85 F HA 0.784 5.317 4.527 0.010 0.000 0.308 85 F C -3.231 172.595 175.800 0.042 0.000 1.112 85 F CA -2.475 55.550 58.000 0.042 0.000 0.972 85 F CB 1.036 40.058 39.000 0.037 0.000 1.295 85 F HN 0.245 nan 8.300 nan 0.000 0.440 86 P HA 0.622 nan 4.420 nan 0.000 0.282 86 P C -1.447 175.943 177.300 0.150 0.000 1.259 86 P CA -0.427 62.719 63.100 0.076 0.000 0.826 86 P CB 2.794 34.528 31.700 0.057 0.000 1.064 87 L N 0.973 122.235 121.223 0.064 0.000 2.465 87 L HA 0.523 4.869 4.340 0.010 0.000 0.257 87 L C -0.292 176.581 176.870 0.004 0.000 0.988 87 L CA -0.700 54.187 54.840 0.079 0.000 0.827 87 L CB 2.672 44.801 42.059 0.117 0.000 1.397 87 L HN 0.516 nan 8.230 nan 0.000 0.410 88 Q N 1.159 120.961 119.800 0.003 0.000 2.391 88 Q HA 0.446 4.792 4.340 0.010 0.000 0.279 88 Q C -1.522 174.465 176.000 -0.022 0.000 1.028 88 Q CA -0.894 54.891 55.803 -0.030 0.000 0.836 88 Q CB 2.095 30.815 28.738 -0.030 0.000 1.414 88 Q HN 0.537 nan 8.270 nan 0.000 0.397 89 Q N 1.183 120.964 119.800 -0.033 0.000 2.448 89 Q HA -0.161 4.185 4.340 0.010 0.000 0.356 89 Q C -1.337 174.647 176.000 -0.026 0.000 1.430 89 Q CA 0.858 56.646 55.803 -0.024 0.000 1.011 89 Q CB -1.462 27.263 28.738 -0.020 0.000 1.203 89 Q HN 0.559 nan 8.270 nan 0.000 0.351 90 L N 0.053 121.254 121.223 -0.035 0.000 2.445 90 L HA 0.505 4.851 4.340 0.010 0.000 0.262 90 L C 0.535 177.325 176.870 -0.133 0.000 0.974 90 L CA -0.871 53.931 54.840 -0.064 0.000 0.822 90 L CB 2.067 44.101 42.059 -0.042 0.000 1.339 90 L HN 0.346 nan 8.230 nan 0.000 0.409 91 S N 0.370 115.964 115.700 -0.178 0.000 2.608 91 S HA 0.059 4.535 4.470 0.010 0.000 0.261 91 S C 0.806 175.093 174.600 -0.522 0.000 1.314 91 S CA -0.034 57.991 58.200 -0.291 0.000 0.992 91 S CB 1.245 64.312 63.200 -0.223 0.000 0.935 91 S HN 0.820 nan 8.310 nan 0.000 0.564 92 Q N 0.437 119.747 119.800 -0.817 0.000 2.061 92 Q HA -0.236 4.110 4.340 0.010 0.000 0.204 92 Q C 1.045 176.488 176.000 -0.928 0.000 0.984 92 Q CA 2.184 57.178 55.803 -1.349 0.000 0.846 92 Q CB -0.461 27.510 28.738 -1.279 0.000 0.902 92 Q HN 0.814 nan 8.270 nan 0.000 0.421 93 D N 0.579 120.689 120.400 -0.484 0.000 2.144 93 D HA -0.145 4.501 4.640 0.010 0.000 0.199 93 D C 1.396 177.642 176.300 -0.090 0.000 0.984 93 D CA 1.244 55.132 54.000 -0.187 0.000 0.834 93 D CB -0.230 40.531 40.800 -0.065 0.000 0.955 93 D HN 0.375 nan 8.370 nan 0.000 0.465 94 D N -0.214 120.101 120.400 -0.141 0.000 2.183 94 D HA -0.059 4.587 4.640 0.010 0.000 0.203 94 D C 2.260 178.547 176.300 -0.021 0.000 0.969 94 D CA 0.193 54.159 54.000 -0.057 0.000 0.842 94 D CB 0.024 40.784 40.800 -0.066 0.000 0.957 94 D HN 0.061 nan 8.370 nan 0.000 0.484 95 V N 0.944 120.794 119.914 -0.106 0.000 2.307 95 V HA -0.210 3.916 4.120 0.010 0.000 0.245 95 V C 2.168 178.366 176.094 0.173 0.000 1.045 95 V CA 1.115 63.427 62.300 0.020 0.000 1.024 95 V CB -0.467 31.347 31.823 -0.014 0.000 0.651 95 V HN 0.069 nan 8.190 nan 0.000 0.449 96 F N 0.954 120.882 119.950 -0.037 0.000 2.161 96 F HA -0.134 4.399 4.527 0.011 0.000 0.300 96 F C 2.450 178.324 175.800 0.124 0.000 1.089 96 F CA 0.936 58.916 58.000 -0.034 0.000 1.282 96 F CB -1.508 37.535 39.000 0.071 0.000 1.010 96 F HN 0.148 nan 8.300 nan 0.000 0.485 97 A N -0.355 122.628 122.820 0.273 0.000 1.902 97 A HA -0.178 4.148 4.320 0.010 0.000 0.217 97 A C 2.228 179.888 177.584 0.127 0.000 1.181 97 A CA 1.259 53.401 52.037 0.174 0.000 0.623 97 A CB -0.536 18.527 19.000 0.105 0.000 0.818 97 A HN 0.275 nan 8.150 nan 0.000 0.443 98 Q N -0.181 119.694 119.800 0.125 0.000 2.079 98 Q HA -0.073 4.273 4.340 0.010 0.000 0.200 98 Q C 2.153 178.212 176.000 0.098 0.000 0.974 98 Q CA 1.369 57.219 55.803 0.077 0.000 0.840 98 Q CB -0.473 28.340 28.738 0.124 0.000 0.898 98 Q HN 0.783 nan 8.270 nan 0.000 0.430 99 I N 0.838 121.558 120.570 0.250 0.000 2.286 99 I HA -0.261 3.915 4.170 0.010 0.000 0.248 99 I C 2.134 178.369 176.117 0.196 0.000 1.115 99 I CA 1.141 62.637 61.300 0.327 0.000 1.392 99 I CB -0.233 37.977 38.000 0.351 0.000 1.065 99 I HN 0.137 nan 8.210 nan 0.000 0.418 100 K N 0.630 121.127 120.400 0.161 0.000 2.288 100 K HA -0.087 4.239 4.320 0.010 0.000 0.201 100 K C 1.501 178.078 176.600 -0.039 0.000 1.048 100 K CA 1.103 57.385 56.287 -0.009 0.000 0.956 100 K CB -0.269 32.233 32.500 0.004 0.000 0.746 100 K HN 0.489 nan 8.250 nan 0.000 0.461 101 N N 0.142 118.830 118.700 -0.020 0.000 2.416 101 N HA -0.050 4.696 4.740 0.010 0.000 0.177 101 N C 0.331 175.782 175.510 -0.098 0.000 1.036 101 N CA 0.211 53.226 53.050 -0.059 0.000 0.901 101 N CB 0.438 38.886 38.487 -0.066 0.000 0.976 101 N HN 0.102 nan 8.380 nan 0.000 0.444 105 S N -0.711 114.975 115.700 -0.023 0.000 2.542 105 S HA 0.394 4.870 4.470 0.010 0.000 0.276 105 S C -0.050 174.527 174.600 -0.038 0.000 1.148 105 S CA -0.135 58.052 58.200 -0.022 0.000 0.886 105 S CB 1.307 64.516 63.200 0.015 0.000 1.109 105 S HN 0.265 nan 8.310 nan 0.000 0.458 106 E N 1.710 121.886 120.200 -0.041 0.000 2.478 106 E HA 0.026 4.382 4.350 0.010 0.000 0.198 106 E C 0.531 177.246 176.600 0.193 0.000 1.046 106 E CA 0.252 56.673 56.400 0.035 0.000 0.870 106 E CB 0.029 29.750 29.700 0.035 0.000 0.818 106 E HN 0.449 nan 8.360 nan 0.000 0.527 107 N N 0.137 118.888 118.700 0.085 0.000 2.280 107 N HA 0.105 4.851 4.740 0.010 0.000 0.192 107 N C 0.005 175.525 175.510 0.016 0.000 1.109 107 N CA 0.352 53.432 53.050 0.050 0.000 0.855 107 N CB 0.918 39.432 38.487 0.044 0.000 0.974 107 N HN 0.100 nan 8.380 nan 0.000 0.482 108 L N -0.286 120.967 121.223 0.049 0.000 2.301 108 L HA 0.486 4.832 4.340 0.010 0.000 0.264 108 L C -0.334 176.587 176.870 0.086 0.000 1.016 108 L CA -0.958 53.919 54.840 0.061 0.000 0.821 108 L CB 1.343 43.478 42.059 0.126 0.000 1.346 108 L HN -0.187 nan 8.230 nan 0.000 0.429 109 F N 0.261 120.280 119.950 0.115 0.000 2.382 109 F HA 0.471 5.005 4.527 0.012 0.000 0.331 109 F C 0.626 176.702 175.800 0.459 0.000 1.121 109 F CA 0.201 58.338 58.000 0.227 0.000 1.183 109 F CB 1.748 40.820 39.000 0.121 0.000 1.207 109 F HN 0.473 nan 8.300 nan 0.000 0.555 110 S N 0.833 116.974 115.700 0.736 0.000 2.588 110 S HA 0.897 5.373 4.470 0.010 0.000 0.269 110 S C -1.292 173.691 174.600 0.640 0.000 1.157 110 S CA -0.952 57.496 58.200 0.415 0.000 0.824 110 S CB 1.426 64.757 63.200 0.217 0.000 1.126 110 S HN 0.913 nan 8.310 nan 0.000 0.464 111 A N 0.608 123.675 122.820 0.412 0.000 2.356 111 A HA 0.949 5.275 4.320 0.010 0.000 0.323 111 A C -0.246 177.548 177.584 0.351 0.000 1.119 111 A CA -0.568 51.789 52.037 0.533 0.000 0.790 111 A CB 1.350 20.799 19.000 0.748 0.000 1.273 111 A HN 2.083 nan 8.150 nan 0.000 0.452 112 V N -1.148 118.842 119.914 0.127 0.000 3.007 112 V HA 0.859 4.985 4.120 0.010 0.000 0.311 112 V C -0.767 175.230 176.094 -0.161 0.000 1.120 112 V CA -0.874 61.486 62.300 0.101 0.000 0.980 112 V CB 1.777 33.712 31.823 0.187 0.000 1.033 112 V HN 1.014 nan 8.190 nan 0.000 0.429 113 K N 2.940 123.272 120.400 -0.113 0.000 2.541 113 K HA 0.724 5.050 4.320 0.010 0.000 0.250 113 K C -1.855 174.743 176.600 -0.004 0.000 0.950 113 K CA -0.708 55.479 56.287 -0.168 0.000 0.805 113 K CB 1.999 34.312 32.500 -0.313 0.000 1.166 113 K HN 0.878 nan 8.250 nan 0.000 0.430 114 I N 5.066 125.671 120.570 0.058 0.000 2.420 114 I HA 0.264 4.440 4.170 0.010 0.000 0.282 114 I C -1.275 175.018 176.117 0.294 0.000 1.019 114 I CA -1.035 60.346 61.300 0.134 0.000 1.130 114 I CB 1.069 39.161 38.000 0.154 0.000 1.262 114 I HN 0.569 nan 8.210 nan 0.000 0.454 115 Y N 6.156 126.499 120.300 0.072 0.000 2.393 115 Y HA 0.860 5.416 4.550 0.010 0.000 0.341 115 Y C 0.185 176.079 175.900 -0.010 0.000 0.988 115 Y CA -0.261 57.894 58.100 0.091 0.000 1.078 115 Y CB 1.817 40.303 38.460 0.044 0.000 1.203 115 Y HN 0.710 nan 8.280 nan 0.000 0.453 116 G N 2.168 110.455 108.800 -0.855 0.000 2.347 116 G HA2 0.232 4.198 3.960 0.010 0.000 0.224 116 G HA3 0.232 4.198 3.960 0.010 0.000 0.224 116 G C -1.146 173.422 174.900 -0.554 0.000 1.318 116 G CA -0.339 44.271 45.100 -0.816 0.000 1.016 116 G HN 0.969 nan 8.290 nan 0.000 0.469 117 T N -1.174 113.076 114.554 -0.506 0.000 2.829 117 T HA 0.740 5.096 4.350 0.010 0.000 0.282 117 T C -0.969 173.419 174.700 -0.519 0.000 0.990 117 T CA -0.426 61.480 62.100 -0.322 0.000 1.028 117 T CB 1.513 70.264 68.868 -0.194 0.000 0.951 117 T HN 0.551 nan 8.240 nan 0.000 0.460 118 F N 1.320 121.244 119.950 -0.043 0.000 2.467 118 F HA 0.486 5.019 4.527 0.010 0.000 0.336 118 F C 1.527 177.293 175.800 -0.057 0.000 1.123 118 F CA -1.165 56.820 58.000 -0.025 0.000 0.964 118 F CB 2.152 41.120 39.000 -0.054 0.000 1.136 118 F HN 0.569 nan 8.300 nan 0.000 0.447 119 K N 0.980 121.436 120.400 0.093 0.000 2.097 119 K HA -0.052 4.274 4.320 0.010 0.000 0.206 119 K C -0.154 176.314 176.600 -0.220 0.000 1.049 119 K CA 1.271 57.537 56.287 -0.036 0.000 0.933 119 K CB -0.015 32.525 32.500 0.067 0.000 0.717 119 K HN 0.644 nan 8.250 nan 0.000 0.442 123 V N 2.587 122.659 119.914 0.263 0.000 3.126 123 V HA 0.838 4.964 4.120 0.010 0.000 0.314 123 V C -0.534 175.625 176.094 0.108 0.000 1.138 123 V CA -0.828 61.514 62.300 0.069 0.000 1.034 123 V CB 2.057 33.853 31.823 -0.045 0.000 1.075 123 V HN 0.854 nan 8.190 nan 0.000 0.442 128 A N 1.782 124.601 122.820 -0.002 0.000 2.445 128 A HA 0.395 4.721 4.320 0.010 0.000 0.242 128 A C 0.144 177.770 177.584 0.069 0.000 1.075 128 A CA 0.028 52.091 52.037 0.043 0.000 0.777 128 A CB 0.260 19.302 19.000 0.069 0.000 1.013 128 A HN 0.555 nan 8.150 nan 0.000 0.493 129 Q N 0.424 120.288 119.800 0.106 0.000 2.274 129 Q HA 0.303 4.649 4.340 0.010 0.000 0.260 129 Q C -0.732 175.426 176.000 0.262 0.000 0.974 129 Q CA -0.421 55.483 55.803 0.167 0.000 0.876 129 Q CB 1.506 30.357 28.738 0.189 0.000 1.297 129 Q HN 0.832 nan 8.270 nan 0.000 0.446 130 Q N 2.863 122.769 119.800 0.175 0.000 2.243 130 Q HA 0.356 4.702 4.340 0.010 0.000 0.252 130 Q C -2.246 173.752 176.000 -0.003 0.000 0.909 130 Q CA -1.886 53.979 55.803 0.103 0.000 0.922 130 Q CB 1.277 30.045 28.738 0.050 0.000 1.215 130 Q HN 0.374 nan 8.270 nan 0.000 0.427 131 P HA 0.074 nan 4.420 nan 0.000 0.272 131 P C -2.399 174.755 177.300 -0.242 0.000 1.230 131 P CA -0.903 61.845 63.100 -0.587 0.000 0.788 131 P CB -0.054 31.221 31.700 -0.708 0.000 0.949 132 P HA 0.085 nan 4.420 nan 0.000 0.271 132 P C -0.877 176.343 177.300 -0.133 0.000 1.220 132 P CA 0.061 63.023 63.100 -0.229 0.000 0.768 132 P CB 0.240 31.878 31.700 -0.102 0.000 0.848 133 Y N 1.216 121.523 120.300 0.011 0.000 2.480 133 Y HA 0.323 4.879 4.550 0.009 0.000 0.338 133 Y C 1.798 177.700 175.900 0.002 0.000 1.220 133 Y CA 0.090 58.196 58.100 0.011 0.000 1.430 133 Y CB 0.212 38.682 38.460 0.016 0.000 1.311 133 Y HN 0.444 nan 8.280 nan 0.000 0.575 134 T N -0.002 114.665 114.554 0.188 0.000 2.864 134 T HA 0.547 4.903 4.350 0.010 0.000 0.289 134 T C -0.462 174.270 174.700 0.054 0.000 1.082 134 T CA -1.521 60.632 62.100 0.088 0.000 1.009 134 T CB 1.180 70.085 68.868 0.062 0.000 1.234 134 T HN 0.420 nan 8.240 nan 0.000 0.526 135 R N 1.030 121.544 120.500 0.024 0.000 2.500 135 R HA 0.009 4.355 4.340 0.010 0.000 0.281 135 R C 1.040 177.342 176.300 0.003 0.000 0.953 135 R CA -0.290 55.812 56.100 0.004 0.000 1.108 135 R CB -0.398 29.903 30.300 0.001 0.000 0.901 135 R HN 0.639 nan 8.270 nan 0.000 0.410 136 L N 3.994 125.210 121.223 -0.013 0.000 2.265 136 L HA -0.123 4.223 4.340 0.010 0.000 0.215 136 L C 1.970 178.832 176.870 -0.012 0.000 1.117 136 L CA 1.240 56.069 54.840 -0.018 0.000 0.782 136 L CB -0.512 41.527 42.059 -0.033 0.000 0.914 136 L HN 0.707 nan 8.230 nan 0.000 0.441 137 I N -0.262 120.303 120.570 -0.008 0.000 2.423 137 I HA -0.287 3.889 4.170 0.010 0.000 0.254 137 I C 1.838 177.956 176.117 0.002 0.000 1.151 137 I CA 1.440 62.738 61.300 -0.004 0.000 1.421 137 I CB -0.497 37.505 38.000 0.003 0.000 1.079 137 I HN 0.325 nan 8.210 nan 0.000 0.431 138 D N -0.210 120.194 120.400 0.007 0.000 2.144 138 D HA -0.134 4.512 4.640 0.010 0.000 0.199 138 D C 2.335 178.642 176.300 0.011 0.000 0.984 138 D CA 1.509 55.517 54.000 0.013 0.000 0.834 138 D CB -0.195 40.617 40.800 0.021 0.000 0.955 138 D HN 0.336 nan 8.370 nan 0.000 0.465 139 S N 0.593 116.297 115.700 0.007 0.000 2.355 139 S HA -0.067 4.409 4.470 0.010 0.000 0.222 139 S C 2.157 176.753 174.600 -0.007 0.000 1.031 139 S CA 0.964 59.166 58.200 0.003 0.000 0.993 139 S CB -0.187 63.012 63.200 -0.002 0.000 0.859 139 S HN 0.356 nan 8.310 nan 0.000 0.453 140 A N 1.909 124.720 122.820 -0.016 0.000 1.978 140 A HA -0.106 4.220 4.320 0.010 0.000 0.220 140 A C 2.044 179.625 177.584 -0.006 0.000 1.170 140 A CA 1.246 53.269 52.037 -0.024 0.000 0.636 140 A CB -0.454 18.525 19.000 -0.036 0.000 0.810 140 A HN 0.416 nan 8.150 nan 0.000 0.448 141 R N -0.655 119.847 120.500 0.003 0.000 2.328 141 R HA -0.050 4.296 4.340 0.010 0.000 0.207 141 R C 1.278 177.587 176.300 0.016 0.000 1.056 141 R CA 1.274 57.381 56.100 0.012 0.000 1.016 141 R CB -0.089 30.219 30.300 0.013 0.000 0.872 141 R HN 0.745 nan 8.270 nan 0.000 0.471 142 R N 0.426 120.933 120.500 0.013 0.000 2.616 142 R HA 0.085 4.431 4.340 0.010 0.000 0.427 142 R C -0.593 175.714 176.300 0.012 0.000 1.030 142 R CA -0.351 55.759 56.100 0.016 0.000 1.133 142 R CB 0.203 30.513 30.300 0.017 0.000 1.444 142 R HN 0.093 nan 8.270 nan 0.000 0.578 143 Q N 1.945 121.751 119.800 0.009 0.000 2.327 143 Q HA 0.395 4.741 4.340 0.010 0.000 0.254 143 Q C -2.064 173.947 176.000 0.020 0.000 0.952 143 Q CA -1.822 53.983 55.803 0.003 0.000 0.884 143 Q CB 0.814 29.547 28.738 -0.008 0.000 1.224 143 Q HN 0.043 nan 8.270 nan 0.000 0.422 144 P HA 0.232 nan 4.420 nan 0.000 0.282 144 P C -1.149 176.188 177.300 0.061 0.000 1.249 144 P CA -0.306 62.815 63.100 0.035 0.000 0.806 144 P CB 1.374 33.084 31.700 0.018 0.000 0.984 145 E N 0.407 120.666 120.200 0.098 0.000 2.369 145 E HA 0.504 4.860 4.350 0.010 0.000 0.270 145 E C -0.991 175.705 176.600 0.159 0.000 0.909 145 E CA -0.706 55.793 56.400 0.166 0.000 0.775 145 E CB 2.328 32.188 29.700 0.266 0.000 1.270 145 E HN 0.457 nan 8.360 nan 0.000 0.445 146 E N 1.525 121.861 120.200 0.226 0.000 2.321 146 E HA 0.272 4.628 4.350 0.010 0.000 0.281 146 E C -1.616 175.131 176.600 0.245 0.000 0.910 146 E CA -0.565 55.960 56.400 0.208 0.000 0.770 146 E CB 1.391 31.261 29.700 0.284 0.000 1.225 146 E HN 0.251 nan 8.360 nan 0.000 0.417 147 K N 3.003 123.450 120.400 0.078 0.000 2.203 147 K HA 0.608 4.934 4.320 0.010 0.000 0.251 147 K C -0.526 176.034 176.600 -0.068 0.000 0.944 147 K CA -1.102 55.205 56.287 0.034 0.000 0.829 147 K CB 1.646 34.108 32.500 -0.063 0.000 1.125 147 K HN 0.285 nan 8.250 nan 0.000 0.430 148 R N 1.742 122.175 120.500 -0.112 0.000 2.725 148 R HA 0.340 4.685 4.340 0.010 0.000 0.277 148 R C -0.947 175.260 176.300 -0.154 0.000 0.987 148 R CA -1.033 54.930 56.100 -0.227 0.000 0.901 148 R CB 1.975 31.988 30.300 -0.478 0.000 1.207 148 R HN 0.581 nan 8.270 nan 0.000 0.463 149 Q N 0.540 120.233 119.800 -0.177 0.000 2.301 149 Q HA 0.308 4.654 4.340 0.010 0.000 0.267 149 Q C -1.059 174.842 176.000 -0.165 0.000 1.035 149 Q CA -0.392 55.268 55.803 -0.239 0.000 0.856 149 Q CB 1.238 29.801 28.738 -0.290 0.000 1.337 149 Q HN 0.443 nan 8.270 nan 0.000 0.450 150 D N 0.848 121.157 120.400 -0.151 0.000 2.802 150 D HA -0.239 4.407 4.640 0.010 0.000 0.229 150 D C -0.848 175.434 176.300 -0.031 0.000 1.203 150 D CA 0.833 54.785 54.000 -0.080 0.000 0.712 150 D CB -0.785 39.960 40.800 -0.092 0.000 0.973 150 D HN 0.431 nan 8.370 nan 0.000 0.407 151 I N -0.293 120.299 120.570 0.036 0.000 2.603 151 I HA 0.368 4.544 4.170 0.010 0.000 0.300 151 I C 0.024 176.280 176.117 0.233 0.000 1.017 151 I CA -1.140 60.219 61.300 0.099 0.000 1.098 151 I CB 1.726 39.777 38.000 0.086 0.000 1.279 151 I HN -0.050 nan 8.210 nan 0.000 0.437 152 R N 5.354 125.975 120.500 0.201 0.000 2.393 152 R HA 0.763 5.108 4.340 0.010 0.000 0.310 152 R C -0.587 175.898 176.300 0.307 0.000 0.968 152 R CA -0.131 56.085 56.100 0.193 0.000 0.867 152 R CB 1.523 31.854 30.300 0.052 0.000 1.124 152 R HN 0.933 nan 8.270 nan 0.000 0.450 153 G N 1.291 110.341 108.800 0.417 0.000 2.364 153 G HA2 0.498 4.464 3.960 0.010 0.000 0.286 153 G HA3 0.498 4.464 3.960 0.010 0.000 0.286 153 G C -2.008 173.213 174.900 0.534 0.000 1.241 153 G CA -0.154 45.144 45.100 0.330 0.000 0.887 153 G HN 0.740 nan 8.290 nan 0.000 0.484 154 A N -0.489 122.428 122.820 0.162 0.000 2.374 154 A HA 0.801 5.127 4.320 0.010 0.000 0.305 154 A C -0.884 176.769 177.584 0.114 0.000 1.053 154 A CA -0.496 51.697 52.037 0.260 0.000 0.726 154 A CB 1.099 20.175 19.000 0.127 0.000 1.229 154 A HN 0.727 nan 8.150 nan 0.000 0.431 155 I N 2.617 123.299 120.570 0.186 0.000 2.359 155 I HA 0.528 4.704 4.170 0.010 0.000 0.294 155 I C -0.386 175.707 176.117 -0.040 0.000 0.987 155 I CA -0.776 60.555 61.300 0.052 0.000 1.225 155 I CB 1.841 39.766 38.000 -0.126 0.000 1.366 155 I HN 0.555 nan 8.210 nan 0.000 0.466 156 V N 2.631 122.492 119.914 -0.089 0.000 2.789 156 V HA 1.084 5.210 4.120 0.010 0.000 0.311 156 V C -0.249 175.677 176.094 -0.281 0.000 1.073 156 V CA -0.264 61.906 62.300 -0.217 0.000 0.921 156 V CB 1.284 32.973 31.823 -0.224 0.000 1.009 156 V HN 0.951 nan 8.190 nan 0.000 0.426 157 G N 1.958 110.477 108.800 -0.469 0.000 2.341 157 G HA2 0.667 4.632 3.960 0.010 0.000 0.299 157 G HA3 0.667 4.632 3.960 0.010 0.000 0.299 157 G C -2.127 172.326 174.900 -0.744 0.000 1.274 157 G CA -0.596 44.171 45.100 -0.554 0.000 0.853 157 G HN 0.819 nan 8.290 nan 0.000 0.493 158 F N -0.762 119.320 119.950 0.220 0.000 2.599 158 F HA 0.704 5.238 4.527 0.012 0.000 0.311 158 F C -0.785 175.201 175.800 0.309 0.000 1.076 158 F CA -0.892 57.298 58.000 0.316 0.000 0.937 158 F CB 2.395 41.564 39.000 0.282 0.000 1.282 158 F HN 0.472 nan 8.300 nan 0.000 0.460 159 F N 1.197 121.328 119.950 0.302 0.000 2.436 159 F HA 0.675 5.208 4.527 0.010 0.000 0.340 159 F C -0.286 175.490 175.800 -0.040 0.000 1.113 159 F CA -0.280 57.634 58.000 -0.144 0.000 1.022 159 F CB 1.239 39.986 39.000 -0.421 0.000 1.128 159 F HN 0.378 nan 8.300 nan 0.000 0.466 160 T N 8.235 122.281 114.554 -0.847 0.000 2.779 160 T HA 0.370 4.726 4.350 0.010 0.000 0.280 160 T C -2.664 171.339 174.700 -1.162 0.000 0.987 160 T CA -1.312 60.278 62.100 -0.851 0.000 0.966 160 T CB 1.450 70.119 68.868 -0.332 0.000 0.933 160 T HN 0.374 nan 8.240 nan 0.000 0.442 161 P HA 0.098 nan 4.420 nan 0.000 0.269 161 P C 0.857 177.965 177.300 -0.319 0.000 1.215 161 P CA -0.150 62.632 63.100 -0.530 0.000 0.780 161 P CB 1.136 32.608 31.700 -0.379 0.000 0.898 162 E N 0.859 120.951 120.200 -0.181 0.000 2.108 162 E HA -0.245 4.111 4.350 0.010 0.000 0.203 162 E C 1.697 178.265 176.600 -0.052 0.000 1.022 162 E CA 1.246 57.580 56.400 -0.110 0.000 0.823 162 E CB -0.309 29.349 29.700 -0.070 0.000 0.744 162 E HN 0.253 nan 8.360 nan 0.000 0.456 163 L N -0.011 121.196 121.223 -0.027 0.000 2.187 163 L HA -0.130 4.216 4.340 0.010 0.000 0.213 163 L C 1.485 178.217 176.870 -0.229 0.000 1.100 163 L CA 1.563 56.340 54.840 -0.105 0.000 0.765 163 L CB -0.298 41.690 42.059 -0.117 0.000 0.904 163 L HN 0.153 nan 8.230 nan 0.000 0.437 164 F N -1.926 117.919 119.950 -0.175 0.000 2.692 164 F HA 0.120 4.652 4.527 0.008 0.000 0.303 164 F C 0.830 176.571 175.800 -0.099 0.000 1.114 164 F CA -0.421 57.487 58.000 -0.153 0.000 1.361 164 F CB -0.624 38.229 39.000 -0.245 0.000 1.063 164 F HN 0.065 nan 8.300 nan 0.000 0.550 165 H N 0.218 119.248 119.070 -0.068 0.000 3.004 165 H HA 0.383 4.945 4.556 0.010 0.000 0.316 165 H C 0.989 176.277 175.328 -0.067 0.000 1.014 165 H CA 0.751 56.758 56.048 -0.068 0.000 1.454 165 H CB 0.349 30.061 29.762 -0.084 0.000 1.472 165 H HN 0.385 nan 8.280 nan 0.000 0.571 166 G N 2.801 111.305 108.800 -0.494 0.000 2.659 166 G HA2 -0.309 3.657 3.960 0.010 0.000 0.202 166 G HA3 -0.309 3.657 3.960 0.010 0.000 0.202 166 G C 1.187 175.967 174.900 -0.201 0.000 1.186 166 G CA 0.096 44.975 45.100 -0.368 0.000 0.783 166 G HN 0.574 nan 8.290 nan 0.000 0.521 167 V N 1.646 121.506 119.914 -0.089 0.000 2.515 167 V HA 0.411 4.537 4.120 0.010 0.000 0.250 167 V C 1.790 177.929 176.094 0.076 0.000 1.058 167 V CA 2.633 64.950 62.300 0.028 0.000 1.064 167 V CB -0.323 31.612 31.823 0.187 0.000 0.675 167 V HN 1.220 nan 8.190 nan 0.000 0.461 168 G N -1.651 107.201 108.800 0.086 0.000 2.975 168 G HA2 0.475 4.441 3.960 0.010 0.000 0.291 168 G HA3 0.475 4.441 3.960 0.010 0.000 0.291 168 G C -1.136 173.804 174.900 0.066 0.000 1.334 168 G CA 0.076 45.281 45.100 0.176 0.000 0.843 168 G HN -0.005 nan 8.290 nan 0.000 0.548 169 S N -0.244 115.552 115.700 0.160 0.000 2.448 169 S HA 0.590 5.066 4.470 0.010 0.000 0.320 169 S C 0.555 175.227 174.600 0.120 0.000 1.071 169 S CA 0.035 58.319 58.200 0.140 0.000 1.113 169 S CB -0.013 63.254 63.200 0.111 0.000 0.972 169 S HN 1.332 nan 8.310 nan 0.000 0.465 170 A N 4.138 127.104 122.820 0.242 0.000 2.567 170 A HA 0.547 4.873 4.320 0.010 0.000 0.240 170 A C 1.308 178.747 177.584 -0.241 0.000 1.053 170 A CA 0.772 52.749 52.037 -0.100 0.000 0.755 170 A CB -1.086 17.840 19.000 -0.123 0.000 0.978 170 A HN 2.092 nan 8.150 nan 0.000 0.507 171 G N 1.012 109.435 108.800 -0.628 0.000 2.482 171 G HA2 0.018 3.984 3.960 0.010 0.000 0.214 171 G HA3 0.018 3.984 3.960 0.010 0.000 0.214 171 G C -0.392 174.208 174.900 -0.501 0.000 1.271 171 G CA -0.230 44.532 45.100 -0.563 0.000 0.944 171 G HN 1.032 nan 8.290 nan 0.000 0.568 172 F N 1.441 121.347 119.950 -0.075 0.000 2.396 172 F HA 0.623 5.156 4.527 0.010 0.000 0.343 172 F C 0.823 176.700 175.800 0.129 0.000 1.104 172 F CA 0.291 58.271 58.000 -0.033 0.000 1.161 172 F CB 1.526 40.245 39.000 -0.469 0.000 1.146 172 F HN 0.635 nan 8.300 nan 0.000 0.522 173 H N 4.960 124.191 119.070 0.268 0.000 2.970 173 H HA 0.616 5.178 4.556 0.010 0.000 0.315 173 H C -1.188 174.230 175.328 0.150 0.000 0.992 173 H CA -0.846 55.337 56.048 0.225 0.000 1.363 173 H CB 0.783 30.704 29.762 0.266 0.000 1.532 173 H HN 0.664 nan 8.280 nan 0.000 0.514 174 I N 1.250 121.990 120.570 0.282 0.000 2.730 174 I HA 0.480 4.656 4.170 0.010 0.000 0.298 174 I C -1.080 175.131 176.117 0.157 0.000 1.089 174 I CA -0.931 60.427 61.300 0.098 0.000 1.041 174 I CB 2.807 40.863 38.000 0.092 0.000 1.235 174 I HN 0.555 nan 8.210 nan 0.000 0.423 175 H N 2.757 121.787 119.070 -0.067 0.000 2.737 175 H HA 0.637 5.199 4.556 0.010 0.000 0.358 175 H C -1.773 173.563 175.328 0.013 0.000 1.187 175 H CA -0.727 55.305 56.048 -0.027 0.000 1.221 175 H CB 3.153 32.907 29.762 -0.014 0.000 1.799 175 H HN 0.618 nan 8.280 nan 0.000 0.568 176 F N 0.466 120.383 119.950 -0.054 0.000 2.588 176 F HA 0.643 5.176 4.527 0.010 0.000 0.310 176 F C -1.657 174.093 175.800 -0.082 0.000 1.082 176 F CA -0.541 57.378 58.000 -0.135 0.000 0.929 176 F CB 1.739 40.584 39.000 -0.258 0.000 1.254 176 F HN 0.566 nan 8.300 nan 0.000 0.455 177 A N 3.984 126.142 122.820 -1.104 0.000 2.408 177 A HA 0.546 4.872 4.320 0.010 0.000 0.295 177 A C -1.596 175.206 177.584 -1.304 0.000 1.040 177 A CA -0.709 50.812 52.037 -0.860 0.000 0.707 177 A CB 0.782 19.588 19.000 -0.324 0.000 1.235 177 A HN 0.757 nan 8.150 nan 0.000 0.418 178 D N 1.348 121.183 120.400 -0.942 0.000 2.358 178 D HA 0.164 4.810 4.640 0.010 0.000 0.244 178 D C 0.053 176.153 176.300 -0.333 0.000 1.163 178 D CA -0.276 53.444 54.000 -0.466 0.000 0.945 178 D CB 0.619 41.403 40.800 -0.027 0.000 1.152 178 D HN 0.307 nan 8.370 nan 0.000 0.451 179 D N -0.262 120.070 120.400 -0.115 0.000 2.182 179 D HA -0.177 4.469 4.640 0.010 0.000 0.201 179 D C 1.384 177.614 176.300 -0.117 0.000 0.986 179 D CA 1.050 55.013 54.000 -0.063 0.000 0.847 179 D CB -0.090 40.748 40.800 0.063 0.000 0.942 179 D HN 0.737 nan 8.370 nan 0.000 0.467 180 E N 0.311 120.431 120.200 -0.133 0.000 2.478 180 E HA -0.100 4.256 4.350 0.010 0.000 0.198 180 E C -0.183 176.284 176.600 -0.221 0.000 1.046 180 E CA 0.045 56.366 56.400 -0.132 0.000 0.870 180 E CB 0.145 29.784 29.700 -0.101 0.000 0.818 180 E HN -0.064 nan 8.360 nan 0.000 0.527 181 R N -1.622 118.639 120.500 -0.399 0.000 3.264 181 R HA -0.219 4.127 4.340 0.010 0.000 0.251 181 R C -0.065 175.822 176.300 -0.688 0.000 0.971 181 R CA 0.825 56.552 56.100 -0.623 0.000 0.658 181 R CB -2.543 27.576 30.300 -0.302 0.000 1.095 181 R HN 0.308 nan 8.270 nan 0.000 0.443 182 A N -1.010 121.321 122.820 -0.817 0.000 2.606 182 A HA 0.252 4.577 4.320 0.010 0.000 0.230 182 A C -0.321 177.028 177.584 -0.392 0.000 1.279 182 A CA 0.131 51.900 52.037 -0.446 0.000 1.010 182 A CB 0.715 19.624 19.000 -0.151 0.000 1.271 182 A HN 0.353 nan 8.150 nan 0.000 0.584 183 Y N -0.825 118.977 120.300 -0.830 0.000 2.513 183 Y HA 0.562 5.118 4.550 0.010 0.000 0.340 183 Y C -0.189 175.532 175.900 -0.297 0.000 1.055 183 Y CA -0.013 57.879 58.100 -0.347 0.000 1.020 183 Y CB 1.262 39.650 38.460 -0.119 0.000 1.301 183 Y HN 0.606 nan 8.280 nan 0.000 0.453 184 G N 1.258 109.642 108.800 -0.694 0.000 2.315 184 G HA2 0.589 4.554 3.960 0.010 0.000 0.294 184 G HA3 0.589 4.554 3.960 0.010 0.000 0.294 184 G C -0.839 173.898 174.900 -0.270 0.000 1.300 184 G CA -0.051 44.823 45.100 -0.376 0.000 0.843 184 G HN 1.749 nan 8.290 nan 0.000 0.527 185 G N -1.753 106.954 108.800 -0.154 0.000 2.351 185 G HA2 0.507 4.473 3.960 0.010 0.000 0.279 185 G HA3 0.507 4.473 3.960 0.010 0.000 0.279 185 G C -1.229 173.519 174.900 -0.255 0.000 1.297 185 G CA 0.037 45.010 45.100 -0.213 0.000 0.886 185 G HN 1.658 nan 8.290 nan 0.000 0.493 186 H N -0.167 118.680 119.070 -0.371 0.000 2.742 186 H HA 0.530 5.091 4.556 0.010 0.000 0.302 186 H C 0.370 175.683 175.328 -0.026 0.000 1.069 186 H CA -0.268 55.648 56.048 -0.221 0.000 1.446 186 H CB 0.905 30.611 29.762 -0.093 0.000 1.462 186 H HN 0.336 nan 8.280 nan 0.000 0.499 187 V N 8.094 127.904 119.914 -0.173 0.000 2.479 187 V HA -0.054 4.072 4.120 0.010 0.000 0.281 187 V C 1.153 177.220 176.094 -0.044 0.000 1.031 187 V CA 0.266 62.508 62.300 -0.097 0.000 1.038 187 V CB 0.644 32.410 31.823 -0.095 0.000 0.981 187 V HN 0.882 nan 8.190 nan 0.000 0.478 188 L N 2.412 123.597 121.223 -0.063 0.000 2.470 188 L HA 0.429 4.775 4.340 0.010 0.000 0.219 188 L C 0.421 177.275 176.870 -0.027 0.000 1.071 188 L CA 0.555 55.337 54.840 -0.097 0.000 0.850 188 L CB 0.428 42.211 42.059 -0.461 0.000 1.040 188 L HN 0.670 nan 8.230 nan 0.000 0.475 189 D N -0.953 119.473 120.400 0.042 0.000 2.685 189 D HA 0.369 5.015 4.640 0.010 0.000 0.236 189 D C -1.620 174.819 176.300 0.232 0.000 1.233 189 D CA -0.264 53.803 54.000 0.112 0.000 0.760 189 D CB 2.225 43.100 40.800 0.124 0.000 1.410 189 D HN -0.096 nan 8.370 nan 0.000 0.439 190 F N -0.348 119.555 119.950 -0.079 0.000 2.770 190 F HA 0.648 5.181 4.527 0.010 0.000 0.313 190 F C -1.777 174.021 175.800 -0.004 0.000 1.154 190 F CA -0.869 57.100 58.000 -0.050 0.000 0.923 190 F CB 1.593 40.506 39.000 -0.146 0.000 1.301 190 F HN 0.157 nan 8.300 nan 0.000 0.449 191 E N 2.260 122.582 120.200 0.204 0.000 2.281 191 E HA 0.538 4.894 4.350 0.010 0.000 0.266 191 E C -1.448 175.321 176.600 0.282 0.000 0.893 191 E CA -1.100 55.353 56.400 0.089 0.000 0.798 191 E CB 2.370 32.134 29.700 0.106 0.000 1.245 191 E HN 0.913 nan 8.360 nan 0.000 0.410 192 V N 1.796 121.830 119.914 0.200 0.000 2.732 192 V HA 0.307 4.433 4.120 0.010 0.000 0.297 192 V C 0.298 176.354 176.094 -0.063 0.000 1.060 192 V CA -0.076 62.244 62.300 0.034 0.000 1.038 192 V CB 1.679 33.491 31.823 -0.018 0.000 1.003 192 V HN 0.816 nan 8.190 nan 0.000 0.481 193 D N 0.926 121.223 120.400 -0.172 0.000 2.805 193 D HA 0.142 4.788 4.640 0.010 0.000 0.271 193 D C -0.053 176.163 176.300 -0.141 0.000 1.166 193 D CA 0.905 54.831 54.000 -0.123 0.000 1.004 193 D CB 0.543 41.268 40.800 -0.126 0.000 1.136 193 D HN 0.817 nan 8.370 nan 0.000 0.444 194 D N 0.407 120.680 120.400 -0.212 0.000 2.616 194 D HA 0.290 4.936 4.640 0.010 0.000 0.238 194 D C -0.654 175.486 176.300 -0.268 0.000 1.354 194 D CA -0.289 53.602 54.000 -0.182 0.000 0.970 194 D CB 2.418 43.136 40.800 -0.137 0.000 1.369 194 D HN 0.083 nan 8.370 nan 0.000 0.585 195 V N -1.012 118.762 119.914 -0.233 0.000 3.160 195 V HA 0.767 4.893 4.120 0.010 0.000 0.310 195 V C -0.726 175.285 176.094 -0.138 0.000 1.181 195 V CA -0.747 61.399 62.300 -0.257 0.000 1.047 195 V CB 2.246 33.874 31.823 -0.325 0.000 1.068 195 V HN 0.135 nan 8.190 nan 0.000 0.441 196 V N 1.404 121.257 119.914 -0.101 0.000 2.495 196 V HA 0.632 4.757 4.120 0.010 0.000 0.298 196 V C -0.309 175.711 176.094 -0.123 0.000 1.031 196 V CA -0.471 61.783 62.300 -0.077 0.000 0.871 196 V CB 1.707 33.536 31.823 0.010 0.000 0.988 196 V HN 0.793 nan 8.190 nan 0.000 0.432 197 V N 4.447 124.160 119.914 -0.335 0.000 2.459 197 V HA 0.520 4.646 4.120 0.010 0.000 0.295 197 V C -0.233 175.617 176.094 -0.407 0.000 1.029 197 V CA -0.595 61.428 62.300 -0.461 0.000 0.874 197 V CB 1.788 33.052 31.823 -0.932 0.000 0.985 197 V HN 0.937 nan 8.190 nan 0.000 0.438 198 E N 4.470 124.615 120.200 -0.092 0.000 2.210 198 E HA 0.673 5.029 4.350 0.010 0.000 0.266 198 E C -1.283 175.481 176.600 0.273 0.000 0.883 198 E CA -0.512 55.952 56.400 0.107 0.000 0.761 198 E CB 2.678 32.554 29.700 0.292 0.000 1.156 198 E HN 0.536 nan 8.360 nan 0.000 0.412 199 I N 1.791 122.487 120.570 0.209 0.000 2.785 199 I HA 0.335 4.511 4.170 0.010 0.000 0.302 199 I C -0.617 175.530 176.117 0.049 0.000 1.069 199 I CA -0.820 60.616 61.300 0.227 0.000 1.045 199 I CB 2.249 40.385 38.000 0.227 0.000 1.236 199 I HN 0.387 nan 8.210 nan 0.000 0.429 200 Q N 4.631 124.442 119.800 0.018 0.000 2.285 200 Q HA 0.402 4.748 4.340 0.010 0.000 0.269 200 Q C -1.671 174.109 176.000 -0.366 0.000 1.030 200 Q CA -0.779 54.882 55.803 -0.238 0.000 0.788 200 Q CB 1.970 30.502 28.738 -0.344 0.000 1.266 200 Q HN 0.575 nan 8.270 nan 0.000 0.438 201 N N 3.314 121.832 118.700 -0.303 0.000 2.456 201 N HA 0.375 5.121 4.740 0.010 0.000 0.288 201 N C -1.223 174.126 175.510 -0.268 0.000 1.059 201 N CA -0.051 52.863 53.050 -0.227 0.000 0.946 201 N CB 0.808 39.260 38.487 -0.057 0.000 1.150 201 N HN 0.351 nan 8.380 nan 0.000 0.479 202 F N 0.463 120.510 119.950 0.162 0.000 2.422 202 F HA 0.223 4.757 4.527 0.011 0.000 0.333 202 F C 1.818 177.688 175.800 0.117 0.000 1.095 202 F CA -0.816 57.268 58.000 0.140 0.000 1.038 202 F CB 1.556 40.657 39.000 0.169 0.000 1.156 202 F HN 0.567 nan 8.300 nan 0.000 0.483 203 E N 0.282 120.663 120.200 0.302 0.000 2.389 203 E HA 0.119 4.475 4.350 0.010 0.000 0.199 203 E C -0.394 176.308 176.600 0.170 0.000 0.978 203 E CA 0.445 56.959 56.400 0.189 0.000 0.912 203 E CB 0.547 30.327 29.700 0.133 0.000 0.907 203 E HN 0.619 nan 8.360 nan 0.000 0.494 204 T N 0.441 115.098 114.554 0.171 0.000 2.881 204 T HA 0.348 4.704 4.350 0.010 0.000 0.290 204 T C -1.676 173.030 174.700 0.010 0.000 1.000 204 T CA -0.553 61.602 62.100 0.092 0.000 0.978 204 T CB 1.234 70.133 68.868 0.052 0.000 0.997 204 T HN 0.099 nan 8.240 nan 0.000 0.443 205 F N 3.522 123.347 119.950 -0.207 0.000 2.402 205 F HA 0.488 5.023 4.527 0.013 0.000 0.355 205 F C 0.032 175.651 175.800 -0.301 0.000 1.123 205 F CA -0.919 56.818 58.000 -0.438 0.000 1.021 205 F CB 1.279 39.926 39.000 -0.589 0.000 1.160 205 F HN 0.451 nan 8.300 nan 0.000 0.451 206 Q N 5.421 124.734 119.800 -0.813 0.000 2.400 206 Q HA 0.261 4.607 4.340 0.010 0.000 0.255 206 Q C -1.194 174.216 176.000 -0.982 0.000 1.008 206 Q CA -0.878 54.554 55.803 -0.619 0.000 0.841 206 Q CB 1.104 29.669 28.738 -0.288 0.000 1.220 206 Q HN 0.699 nan 8.270 nan 0.000 0.474 207 Q N 3.485 122.794 119.800 -0.819 0.000 2.360 207 Q HA 0.153 4.499 4.340 0.010 0.000 0.254 207 Q C -1.666 173.995 176.000 -0.564 0.000 0.975 207 Q CA -0.290 55.019 55.803 -0.823 0.000 0.912 207 Q CB 0.749 29.155 28.738 -0.554 0.000 1.212 207 Q HN 0.642 nan 8.270 nan 0.000 0.452 208 H N 4.628 123.225 119.070 -0.789 0.000 2.463 208 H HA 0.408 4.967 4.556 0.006 0.000 0.332 208 H C -1.253 173.732 175.328 -0.572 0.000 1.127 208 H CA -0.491 55.291 56.048 -0.444 0.000 1.238 208 H CB 0.574 30.154 29.762 -0.303 0.000 1.478 208 H HN 0.598 nan 8.280 nan 0.000 0.499 209 F N 4.274 123.729 119.950 -0.826 0.000 2.508 209 F HA 0.293 4.824 4.527 0.008 0.000 0.325 209 F C -1.775 173.640 175.800 -0.642 0.000 1.090 209 F CA -2.238 55.370 58.000 -0.653 0.000 0.945 209 F CB 2.034 40.858 39.000 -0.295 0.000 1.156 209 F HN 0.425 nan 8.300 nan 0.000 0.463 210 P HA 0.040 nan 4.420 nan 0.000 0.238 210 P C 0.724 178.109 177.300 0.141 0.000 1.794 210 P CA 0.069 63.179 63.100 0.016 0.000 1.088 210 P CB 0.386 32.079 31.700 -0.012 0.000 1.923 211 V N 0.546 120.535 119.914 0.125 0.000 2.913 211 V HA -0.139 3.987 4.120 0.010 0.000 0.260 211 V C 1.144 177.320 176.094 0.136 0.000 1.098 211 V CA 1.389 63.777 62.300 0.147 0.000 1.121 211 V CB -1.542 30.332 31.823 0.084 0.000 0.714 211 V HN 0.158 nan 8.190 nan 0.000 0.487 212 N N 1.060 119.842 118.700 0.137 0.000 2.270 212 N HA 0.097 4.843 4.740 0.010 0.000 0.198 212 N C 0.472 176.054 175.510 0.121 0.000 1.117 212 N CA 0.018 53.136 53.050 0.114 0.000 0.845 212 N CB -0.041 38.508 38.487 0.103 0.000 0.980 212 N HN 0.551 nan 8.380 nan 0.000 0.486 213 N N 1.535 120.331 118.700 0.159 0.000 2.462 213 N HA 0.045 4.791 4.740 0.010 0.000 0.242 213 N C 0.224 175.834 175.510 0.166 0.000 1.010 213 N CA 0.081 53.229 53.050 0.163 0.000 0.939 213 N CB 0.824 39.426 38.487 0.192 0.000 1.127 213 N HN 0.180 nan 8.380 nan 0.000 0.509 214 E N 1.610 121.877 120.200 0.112 0.000 2.085 214 E HA -0.171 4.185 4.350 0.010 0.000 0.194 214 E C 1.108 177.755 176.600 0.078 0.000 0.994 214 E CA 1.550 57.997 56.400 0.080 0.000 0.801 214 E CB 0.129 29.862 29.700 0.054 0.000 0.743 214 E HN 0.623 nan 8.360 nan 0.000 0.453 215 T N 1.060 115.677 114.554 0.104 0.000 2.684 215 T HA -0.188 4.168 4.350 0.010 0.000 0.267 215 T C 1.502 176.271 174.700 0.115 0.000 1.036 215 T CA 1.338 63.498 62.100 0.100 0.000 1.148 215 T CB -0.405 68.538 68.868 0.126 0.000 0.863 215 T HN 0.182 nan 8.240 nan 0.000 0.436 216 F N 2.587 122.562 119.950 0.041 0.000 2.102 216 F HA -0.131 4.400 4.527 0.007 0.000 0.298 216 F C 2.349 178.163 175.800 0.024 0.000 1.105 216 F CA 1.223 59.245 58.000 0.036 0.000 1.239 216 F CB -0.735 38.295 39.000 0.051 0.000 0.991 216 F HN 0.056 nan 8.300 nan 0.000 0.474 217 V N -1.196 118.654 119.914 -0.106 0.000 2.407 217 V HA -0.214 3.912 4.120 0.010 0.000 0.248 217 V C 1.939 177.905 176.094 -0.213 0.000 1.055 217 V CA 2.186 64.352 62.300 -0.223 0.000 1.049 217 V CB -1.058 30.752 31.823 -0.023 0.000 0.662 217 V HN 0.365 nan 8.190 nan 0.000 0.455 218 K N 1.233 121.559 120.400 -0.123 0.000 2.379 218 K HA 0.482 4.808 4.320 0.010 0.000 0.194 218 K C 1.122 177.657 176.600 -0.108 0.000 1.031 218 K CA 0.529 56.759 56.287 -0.095 0.000 1.037 218 K CB 0.096 32.569 32.500 -0.044 0.000 0.824 218 K HN 0.582 nan 8.250 nan 0.000 0.516 219 A N 2.411 125.151 122.820 -0.132 0.000 2.483 219 A HA -0.002 4.324 4.320 0.010 0.000 0.238 219 A C -0.145 177.361 177.584 -0.130 0.000 1.070 219 A CA 0.148 52.118 52.037 -0.111 0.000 0.770 219 A CB 0.120 19.067 19.000 -0.088 0.000 1.008 219 A HN 0.145 nan 8.150 nan 0.000 0.497 220 K N 3.244 123.585 120.400 -0.097 0.000 2.299 220 K HA 0.450 4.776 4.320 0.010 0.000 0.268 220 K C -1.098 175.428 176.600 -0.123 0.000 1.075 220 K CA -0.179 56.052 56.287 -0.095 0.000 0.936 220 K CB 0.060 32.520 32.500 -0.068 0.000 1.228 220 K HN 0.643 nan 8.250 nan 0.000 0.454 221 I N 3.296 123.764 120.570 -0.170 0.000 2.352 221 I HA 0.060 4.236 4.170 0.010 0.000 0.290 221 I C -0.011 175.866 176.117 -0.401 0.000 1.036 221 I CA -0.571 60.538 61.300 -0.317 0.000 1.336 221 I CB 0.985 38.737 38.000 -0.414 0.000 1.407 221 I HN 0.580 nan 8.210 nan 0.000 0.497 222 D N 5.914 126.095 120.400 -0.366 0.000 2.317 222 D HA 0.167 4.813 4.640 0.010 0.000 0.234 222 D C -0.247 175.866 176.300 -0.312 0.000 1.112 222 D CA -0.151 53.703 54.000 -0.243 0.000 0.840 222 D CB 0.638 41.365 40.800 -0.122 0.000 1.078 222 D HN 0.320 nan 8.370 nan 0.000 0.486 223 Y N 2.192 122.485 120.300 -0.012 0.000 2.524 223 Y HA 0.176 4.732 4.550 0.009 0.000 0.266 223 Y C 1.174 177.066 175.900 -0.014 0.000 1.180 223 Y CA -0.420 57.670 58.100 -0.016 0.000 1.244 223 Y CB -0.081 38.367 38.460 -0.020 0.000 1.125 223 Y HN 0.272 nan 8.280 nan 0.000 0.524 224 K N 1.685 122.141 120.400 0.093 0.000 2.491 224 K HA -0.134 4.192 4.320 0.010 0.000 0.279 224 K C 0.007 176.641 176.600 0.055 0.000 1.026 224 K CA 0.862 57.187 56.287 0.062 0.000 1.070 224 K CB 0.085 32.603 32.500 0.031 0.000 0.887 224 K HN 0.365 nan 8.250 nan 0.000 0.481 225 D N 1.468 121.899 120.400 0.053 0.000 3.059 225 D HA -0.213 4.433 4.640 0.010 0.000 0.213 225 D C 0.898 177.230 176.300 0.053 0.000 1.144 225 D CA 0.948 54.975 54.000 0.045 0.000 0.975 225 D CB -1.257 39.562 40.800 0.033 0.000 1.125 225 D HN 0.404 nan 8.370 nan 0.000 0.412 226 V N 0.583 120.540 119.914 0.073 0.000 2.332 226 V HA -0.257 3.869 4.120 0.010 0.000 0.248 226 V C 2.538 178.657 176.094 0.042 0.000 1.055 226 V CA 3.046 65.386 62.300 0.067 0.000 1.038 226 V CB -0.378 31.527 31.823 0.137 0.000 0.651 226 V HN 0.447 nan 8.190 nan 0.000 0.450 227 A N -0.575 122.278 122.820 0.054 0.000 1.940 227 A HA -0.251 4.075 4.320 0.010 0.000 0.219 227 A C 1.968 179.669 177.584 0.195 0.000 1.176 227 A CA 2.200 54.315 52.037 0.130 0.000 0.631 227 A CB -0.550 18.539 19.000 0.149 0.000 0.814 227 A HN 0.649 nan 8.150 nan 0.000 0.446 228 E N -0.108 120.154 120.200 0.103 0.000 2.076 228 E HA -0.071 4.285 4.350 0.010 0.000 0.190 228 E C 1.934 178.575 176.600 0.070 0.000 0.979 228 E CA 1.273 57.720 56.400 0.078 0.000 0.807 228 E CB -0.321 29.408 29.700 0.048 0.000 0.761 228 E HN 0.745 nan 8.360 nan 0.000 0.454 229 E N 0.288 120.520 120.200 0.053 0.000 2.118 229 E HA -0.166 4.190 4.350 0.010 0.000 0.195 229 E C 2.015 178.636 176.600 0.035 0.000 0.992 229 E CA 0.838 57.259 56.400 0.035 0.000 0.804 229 E CB -0.165 29.549 29.700 0.023 0.000 0.741 229 E HN 0.255 nan 8.360 nan 0.000 0.458 230 I N 0.765 121.361 120.570 0.045 0.000 2.163 230 I HA -0.307 3.869 4.170 0.010 0.000 0.243 230 I C 2.429 178.599 176.117 0.088 0.000 1.085 230 I CA 1.253 62.575 61.300 0.037 0.000 1.347 230 I CB -0.253 37.735 38.000 -0.020 0.000 1.044 230 I HN 0.052 nan 8.210 nan 0.000 0.408 231 R N 0.274 120.856 120.500 0.136 0.000 2.120 231 R HA -0.192 4.154 4.340 0.010 0.000 0.234 231 R C 2.175 178.514 176.300 0.066 0.000 1.123 231 R CA 1.265 57.426 56.100 0.101 0.000 0.975 231 R CB -0.304 30.036 30.300 0.066 0.000 0.866 231 R HN 0.483 nan 8.270 nan 0.000 0.446 232 E N 0.586 120.816 120.200 0.051 0.000 2.112 232 E HA -0.097 4.259 4.350 0.010 0.000 0.190 232 E C 1.774 178.389 176.600 0.025 0.000 0.979 232 E CA 0.871 57.293 56.400 0.037 0.000 0.814 232 E CB 0.097 29.815 29.700 0.029 0.000 0.762 232 E HN 0.329 nan 8.360 nan 0.000 0.460 233 A N 0.923 123.749 122.820 0.010 0.000 1.970 233 A HA -0.015 4.311 4.320 0.010 0.000 0.216 233 A C 1.152 178.702 177.584 -0.058 0.000 1.170 233 A CA 0.452 52.472 52.037 -0.027 0.000 0.645 233 A CB -0.013 18.962 19.000 -0.042 0.000 0.816 233 A HN 0.127 nan 8.150 nan 0.000 0.447 234 E N 0.000 120.194 120.200 -0.010 0.000 2.725 234 E HA 0.000 4.356 4.350 0.010 0.000 0.291 234 E CA 0.000 56.428 56.400 0.046 0.000 0.976 234 E CB 0.000 29.726 29.700 0.044 0.000 0.812 234 E HN 0.000 nan 8.360 nan 0.000 0.440