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 1bq7_1_C DATA FIRST_RESID 2 DATA SEQUENCE QYEDGKQYTT LEKPVAGAPQ VLEFFSFFCP HCYQFEEVLH ISDNVKKKLP DATA SEQUENCE EGVKMTKYHV NFMGGDLGKD LTQAWAVAMA LGVEDKVTVP LFEGVQKTQT DATA SEQUENCE IRSASDIRDV FINAGIKGEE YDAAWNSFVV KSLVAQQEKA AADVQLRGVA DATA SEQUENCE AMFVNGKYQL NPQGMDTSNM DVFVQQYADT VKYLSE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.782 176.000 -0.363 0.000 1.003 2 Q CA 0.000 55.577 55.803 -0.378 0.000 1.022 2 Q CB 0.000 28.593 28.738 -0.241 0.000 1.108 3 Y N 1.184 121.344 120.300 -0.234 0.000 2.436 3 Y HA 0.424 4.974 4.550 -0.000 0.000 0.343 3 Y C 0.329 176.262 175.900 0.055 0.000 1.008 3 Y CA 0.030 58.024 58.100 -0.177 0.000 1.241 3 Y CB 0.614 38.668 38.460 -0.677 0.000 1.153 3 Y HN 0.253 nan 8.280 nan 0.000 0.521 4 E N 1.601 121.921 120.200 0.200 0.000 2.256 4 E HA 0.161 4.511 4.350 -0.000 0.000 0.267 4 E C -1.116 175.267 176.600 -0.362 0.000 0.892 4 E CA -1.123 55.295 56.400 0.030 0.000 0.775 4 E CB 1.864 31.546 29.700 -0.030 0.000 1.207 4 E HN 0.499 nan 8.360 nan 0.000 0.420 5 D N 0.626 120.753 120.400 -0.454 0.000 2.423 5 D HA 0.032 4.672 4.640 -0.000 0.000 0.238 5 D C 0.999 177.034 176.300 -0.441 0.000 1.142 5 D CA 1.734 55.262 54.000 -0.786 0.000 0.884 5 D CB 0.975 41.620 40.800 -0.258 0.000 1.199 5 D HN 0.696 nan 8.370 nan 0.000 0.438 6 G N 3.126 111.687 108.800 -0.399 0.000 2.267 6 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.257 6 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.257 6 G C 1.121 175.928 174.900 -0.155 0.000 0.998 6 G CA 1.121 46.104 45.100 -0.194 0.000 0.620 6 G HN 0.606 nan 8.290 nan 0.000 0.529 7 K N 0.437 120.718 120.400 -0.199 0.000 2.165 7 K HA 0.205 4.525 4.320 -0.000 0.000 0.213 7 K C 2.440 179.023 176.600 -0.028 0.000 1.036 7 K CA 1.418 57.656 56.287 -0.082 0.000 0.981 7 K CB -0.371 32.099 32.500 -0.049 0.000 1.059 7 K HN 0.298 nan 8.250 nan 0.000 0.457 8 Q N 0.139 119.963 119.800 0.042 0.000 2.320 8 Q HA 0.081 4.421 4.340 -0.000 0.000 0.201 8 Q C -0.790 175.314 176.000 0.173 0.000 0.910 8 Q CA -0.118 55.757 55.803 0.121 0.000 0.946 8 Q CB 0.214 29.053 28.738 0.168 0.000 1.062 8 Q HN 0.498 nan 8.270 nan 0.000 0.503 9 Y N -2.292 118.009 120.300 0.001 0.000 2.638 9 Y HA 0.568 5.118 4.550 -0.000 0.000 0.334 9 Y C -1.012 174.904 175.900 0.027 0.000 1.182 9 Y CA -0.867 57.229 58.100 -0.008 0.000 1.102 9 Y CB 0.511 38.946 38.460 -0.042 0.000 1.343 9 Y HN -0.002 nan 8.280 nan 0.000 0.463 10 T N -0.709 113.886 114.554 0.068 0.000 2.905 10 T HA 0.853 5.203 4.350 -0.000 0.000 0.283 10 T C -0.802 174.061 174.700 0.271 0.000 1.031 10 T CA -0.785 61.327 62.100 0.020 0.000 1.002 10 T CB 1.848 70.729 68.868 0.021 0.000 1.200 10 T HN 0.795 nan 8.240 nan 0.000 0.560 11 T N 1.516 116.208 114.554 0.231 0.000 2.841 11 T HA 0.534 4.884 4.350 -0.000 0.000 0.283 11 T C -0.221 174.588 174.700 0.183 0.000 1.000 11 T CA -0.706 61.587 62.100 0.321 0.000 0.977 11 T CB 0.877 69.977 68.868 0.386 0.000 0.979 11 T HN 0.555 nan 8.240 nan 0.000 0.446 12 L N 3.310 124.627 121.223 0.157 0.000 2.410 12 L HA 0.237 4.577 4.340 -0.000 0.000 0.273 12 L C 1.860 178.776 176.870 0.076 0.000 1.152 12 L CA -0.216 54.695 54.840 0.118 0.000 0.855 12 L CB 0.476 42.608 42.059 0.122 0.000 1.129 12 L HN 0.847 nan 8.230 nan 0.000 0.463 13 E N 2.697 122.936 120.200 0.066 0.000 2.511 13 E HA -0.084 4.266 4.350 -0.000 0.000 0.196 13 E C 0.051 176.671 176.600 0.034 0.000 1.066 13 E CA 0.337 56.766 56.400 0.048 0.000 0.871 13 E CB 0.099 29.824 29.700 0.041 0.000 0.863 13 E HN 0.441 nan 8.360 nan 0.000 0.520 14 K N 1.136 121.555 120.400 0.032 0.000 2.992 14 K HA 0.275 4.595 4.320 -0.000 0.000 0.178 14 K C -2.971 173.634 176.600 0.008 0.000 1.122 14 K CA -2.192 54.106 56.287 0.018 0.000 0.926 14 K CB 0.333 32.843 32.500 0.017 0.000 1.121 14 K HN -0.160 nan 8.250 nan 0.000 0.610 15 P HA -0.037 nan 4.420 nan 0.000 0.261 15 P C -0.030 177.253 177.300 -0.028 0.000 1.183 15 P CA -0.184 62.897 63.100 -0.032 0.000 0.761 15 P CB 0.734 32.399 31.700 -0.058 0.000 0.785 16 V N 3.797 123.690 119.914 -0.034 0.000 2.427 16 V HA 0.286 4.406 4.120 -0.000 0.000 0.268 16 V C 1.075 177.154 176.094 -0.026 0.000 1.046 16 V CA -0.348 61.934 62.300 -0.030 0.000 0.970 16 V CB 0.310 32.107 31.823 -0.044 0.000 1.001 16 V HN 0.728 nan 8.190 nan 0.000 0.476 17 A N 4.134 126.944 122.820 -0.016 0.000 2.340 17 A HA 0.633 4.953 4.320 -0.000 0.000 0.268 17 A C 1.453 179.035 177.584 -0.003 0.000 1.100 17 A CA 0.369 52.399 52.037 -0.012 0.000 0.803 17 A CB 0.272 19.267 19.000 -0.008 0.000 1.043 17 A HN 1.998 nan 8.150 nan 0.000 0.488 18 G N -0.329 108.470 108.800 -0.001 0.000 2.184 18 G HA2 0.114 4.074 3.960 -0.000 0.000 0.264 18 G HA3 0.114 4.074 3.960 -0.000 0.000 0.264 18 G C 0.598 175.509 174.900 0.017 0.000 0.975 18 G CA 0.617 45.723 45.100 0.009 0.000 0.642 18 G HN 2.133 nan 8.290 nan 0.000 0.536 19 A N 0.499 123.325 122.820 0.010 0.000 2.388 19 A HA 0.703 5.023 4.320 -0.000 0.000 0.257 19 A C -1.063 176.525 177.584 0.006 0.000 1.095 19 A CA -0.698 51.348 52.037 0.015 0.000 0.791 19 A CB 0.248 19.248 19.000 -0.001 0.000 1.029 19 A HN 0.219 nan 8.150 nan 0.000 0.489 20 P HA 0.081 nan 4.420 nan 0.000 0.269 20 P C 0.661 177.953 177.300 -0.012 0.000 1.217 20 P CA -0.195 62.892 63.100 -0.021 0.000 0.783 20 P CB 0.453 32.106 31.700 -0.078 0.000 0.898 21 Q N -0.158 119.636 119.800 -0.009 0.000 2.061 21 Q HA -0.069 4.271 4.340 -0.000 0.000 0.204 21 Q C -0.015 175.997 176.000 0.020 0.000 0.984 21 Q CA 1.183 56.987 55.803 0.002 0.000 0.846 21 Q CB -0.112 28.625 28.738 -0.003 0.000 0.902 21 Q HN 0.229 nan 8.270 nan 0.000 0.421 22 V N 1.588 121.510 119.914 0.013 0.000 2.349 22 V HA 0.301 4.421 4.120 -0.000 0.000 0.284 22 V C -0.747 175.360 176.094 0.021 0.000 1.014 22 V CA -0.288 62.036 62.300 0.040 0.000 0.826 22 V CB 1.571 33.413 31.823 0.032 0.000 1.009 22 V HN 0.193 nan 8.190 nan 0.000 0.431 23 L N 4.542 125.814 121.223 0.083 0.000 2.305 23 L HA 0.659 4.999 4.340 -0.000 0.000 0.284 23 L C -0.230 176.753 176.870 0.189 0.000 1.013 23 L CA -0.196 54.653 54.840 0.014 0.000 0.819 23 L CB 1.841 43.913 42.059 0.020 0.000 1.227 23 L HN 0.726 nan 8.230 nan 0.000 0.417 24 E N 3.829 124.057 120.200 0.046 0.000 2.222 24 E HA 0.471 4.821 4.350 -0.000 0.000 0.267 24 E C -1.754 174.938 176.600 0.154 0.000 0.884 24 E CA -0.606 55.930 56.400 0.227 0.000 0.764 24 E CB 1.700 31.494 29.700 0.158 0.000 1.169 24 E HN 0.337 nan 8.360 nan 0.000 0.413 25 F N 4.033 124.154 119.950 0.285 0.000 2.492 25 F HA 0.582 5.109 4.527 -0.000 0.000 0.327 25 F C -0.044 175.920 175.800 0.272 0.000 1.079 25 F CA -0.547 57.625 58.000 0.287 0.000 0.967 25 F CB 1.122 40.283 39.000 0.269 0.000 1.169 25 F HN 0.489 nan 8.300 nan 0.000 0.472 26 F N -0.824 119.114 119.950 -0.020 0.000 3.360 26 F HA 0.823 5.350 4.527 0.000 0.000 0.327 26 F C -1.108 174.380 175.800 -0.521 0.000 1.186 26 F CA -1.551 56.311 58.000 -0.230 0.000 0.903 26 F CB 1.283 40.115 39.000 -0.280 0.000 1.533 26 F HN 0.400 nan 8.300 nan 0.000 0.515 27 S N -0.792 114.381 115.700 -0.878 0.000 2.556 27 S HA 0.486 4.955 4.470 -0.000 0.000 0.280 27 S C -1.085 173.093 174.600 -0.704 0.000 1.141 27 S CA -0.588 56.909 58.200 -1.171 0.000 0.883 27 S CB 0.541 63.448 63.200 -0.488 0.000 1.103 27 S HN 0.601 nan 8.310 nan 0.000 0.453 28 F N 2.664 122.327 119.950 -0.479 0.000 2.816 28 F HA 0.336 4.863 4.527 -0.000 0.000 0.302 28 F C 0.834 176.443 175.800 -0.318 0.000 1.178 28 F CA 0.253 57.960 58.000 -0.489 0.000 1.421 28 F CB -0.116 38.523 39.000 -0.602 0.000 1.114 28 F HN 0.552 nan 8.300 nan 0.000 0.573 29 F N -1.940 118.068 119.950 0.097 0.000 2.717 29 F HA 0.214 4.741 4.527 -0.000 0.000 0.297 29 F C 1.281 177.141 175.800 0.100 0.000 1.113 29 F CA -0.884 57.181 58.000 0.110 0.000 1.319 29 F CB -0.529 38.505 39.000 0.057 0.000 1.097 29 F HN -0.234 nan 8.300 nan 0.000 0.595 30 C N 5.672 125.109 119.300 0.229 0.000 2.595 30 C HA 0.138 4.598 4.460 -0.000 0.000 0.374 30 C C -0.251 174.796 174.990 0.095 0.000 1.250 30 C CA -1.636 57.438 59.018 0.095 0.000 1.595 30 C CB -0.383 27.332 27.740 -0.042 0.000 2.257 30 C HN 0.195 nan 8.230 nan 0.000 0.568 31 P HA -0.232 nan 4.420 nan 0.000 0.214 31 P C 1.356 178.682 177.300 0.042 0.000 1.163 31 P CA 1.980 65.153 63.100 0.123 0.000 0.889 31 P CB -0.307 31.461 31.700 0.114 0.000 0.790 32 H N -1.105 117.942 119.070 -0.040 0.000 2.495 32 H HA 0.023 4.579 4.556 -0.000 0.000 0.287 32 H C 1.623 176.825 175.328 -0.211 0.000 1.033 32 H CA 0.912 56.877 56.048 -0.138 0.000 1.307 32 H CB -1.091 28.537 29.762 -0.224 0.000 1.401 32 H HN 0.084 nan 8.280 nan 0.000 0.555 33 C N 1.096 120.003 119.300 -0.656 0.000 2.440 33 C HA -0.136 4.324 4.460 -0.000 0.000 0.278 33 C C 2.604 177.403 174.990 -0.319 0.000 1.295 33 C CA 0.668 59.426 59.018 -0.433 0.000 1.738 33 C CB -1.492 26.133 27.740 -0.192 0.000 1.987 33 C HN 0.605 nan 8.230 nan 0.000 0.492 34 Y N 1.832 121.799 120.300 -0.556 0.000 2.181 34 Y HA -0.165 4.385 4.550 -0.000 0.000 0.288 34 Y C 2.537 178.158 175.900 -0.465 0.000 1.146 34 Y CA 1.509 59.073 58.100 -0.894 0.000 1.164 34 Y CB -0.886 37.313 38.460 -0.435 0.000 0.982 34 Y HN 0.372 nan 8.280 nan 0.000 0.515 35 Q N -1.031 118.724 119.800 -0.076 0.000 2.079 35 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 35 Q C 2.249 178.298 176.000 0.082 0.000 0.974 35 Q CA 1.303 57.078 55.803 -0.047 0.000 0.840 35 Q CB -0.643 28.123 28.738 0.047 0.000 0.898 35 Q HN 0.435 nan 8.270 nan 0.000 0.430 36 F N 1.357 121.228 119.950 -0.131 0.000 2.171 36 F HA -0.164 4.363 4.527 0.000 0.000 0.300 36 F C 2.381 178.075 175.800 -0.177 0.000 1.090 36 F CA 0.957 58.886 58.000 -0.119 0.000 1.293 36 F CB -0.188 38.772 39.000 -0.067 0.000 1.013 36 F HN 0.082 nan 8.300 nan 0.000 0.486 37 E N 0.032 120.215 120.200 -0.028 0.000 2.021 37 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 37 E C 2.216 178.710 176.600 -0.176 0.000 0.971 37 E CA 0.900 57.257 56.400 -0.072 0.000 0.825 37 E CB -0.522 29.125 29.700 -0.089 0.000 0.788 37 E HN 0.190 nan 8.360 nan 0.000 0.460 38 E N 0.390 120.530 120.200 -0.101 0.000 2.049 38 E HA -0.137 4.213 4.350 -0.000 0.000 0.198 38 E C 2.052 178.425 176.600 -0.378 0.000 1.007 38 E CA 1.501 57.849 56.400 -0.088 0.000 0.809 38 E CB -0.188 29.569 29.700 0.094 0.000 0.749 38 E HN 0.039 nan 8.360 nan 0.000 0.450 39 V N -0.485 119.219 119.914 -0.349 0.000 2.326 39 V HA -0.118 4.002 4.120 -0.000 0.000 0.237 39 V C 2.210 178.055 176.094 -0.415 0.000 1.044 39 V CA 1.181 63.289 62.300 -0.320 0.000 1.035 39 V CB -0.531 31.184 31.823 -0.179 0.000 0.675 39 V HN 0.193 nan 8.190 nan 0.000 0.470 40 L N -0.375 120.671 121.223 -0.295 0.000 2.141 40 L HA -0.023 4.317 4.340 -0.000 0.000 0.209 40 L C 1.203 177.973 176.870 -0.167 0.000 1.094 40 L CA 1.499 56.213 54.840 -0.211 0.000 0.763 40 L CB -1.020 40.892 42.059 -0.245 0.000 0.908 40 L HN 0.506 nan 8.230 nan 0.000 0.437 41 H N -2.222 116.812 119.070 -0.059 0.000 2.839 41 H HA -0.158 4.398 4.556 -0.000 0.000 0.298 41 H C 1.605 176.889 175.328 -0.074 0.000 1.224 41 H CA 0.565 56.590 56.048 -0.039 0.000 1.144 41 H CB -1.513 28.238 29.762 -0.018 0.000 1.372 41 H HN 0.183 nan 8.280 nan 0.000 0.408 42 I N 0.091 120.596 120.570 -0.108 0.000 2.151 42 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 42 I C 2.306 178.415 176.117 -0.012 0.000 1.080 42 I CA 1.708 62.900 61.300 -0.180 0.000 1.339 42 I CB -0.886 36.834 38.000 -0.467 0.000 1.039 42 I HN 0.227 nan 8.210 nan 0.000 0.409 43 S N 0.853 116.574 115.700 0.035 0.000 2.359 43 S HA -0.230 4.240 4.470 -0.000 0.000 0.222 43 S C 1.638 176.277 174.600 0.065 0.000 1.038 43 S CA 1.773 60.012 58.200 0.065 0.000 1.051 43 S CB -0.416 62.823 63.200 0.066 0.000 0.944 43 S HN 0.444 nan 8.310 nan 0.000 0.433 44 D N 1.581 122.026 120.400 0.074 0.000 2.087 44 D HA -0.083 4.557 4.640 -0.000 0.000 0.192 44 D C 1.841 178.164 176.300 0.040 0.000 0.993 44 D CA 0.959 54.991 54.000 0.053 0.000 0.828 44 D CB -0.748 40.075 40.800 0.039 0.000 0.968 44 D HN 0.279 nan 8.370 nan 0.000 0.448 45 N N 0.315 119.040 118.700 0.042 0.000 2.272 45 N HA -0.111 4.629 4.740 -0.000 0.000 0.185 45 N C 1.862 177.393 175.510 0.035 0.000 1.014 45 N CA 0.456 53.523 53.050 0.029 0.000 0.870 45 N CB 0.063 38.562 38.487 0.020 0.000 0.975 45 N HN 0.115 nan 8.380 nan 0.000 0.433 46 V N 1.028 120.974 119.914 0.054 0.000 2.535 46 V HA -0.088 4.032 4.120 -0.000 0.000 0.246 46 V C 2.404 178.523 176.094 0.042 0.000 1.045 46 V CA 1.039 63.378 62.300 0.065 0.000 1.058 46 V CB -0.264 31.628 31.823 0.116 0.000 0.689 46 V HN 0.220 nan 8.190 nan 0.000 0.461 47 K N 0.430 120.854 120.400 0.042 0.000 2.097 47 K HA -0.181 4.139 4.320 -0.000 0.000 0.205 47 K C 2.116 178.728 176.600 0.021 0.000 1.050 47 K CA 1.374 57.679 56.287 0.031 0.000 0.938 47 K CB -0.024 32.496 32.500 0.034 0.000 0.718 47 K HN 0.362 nan 8.250 nan 0.000 0.442 48 K N 0.235 120.647 120.400 0.019 0.000 2.211 48 K HA -0.064 4.256 4.320 -0.000 0.000 0.203 48 K C 1.271 177.878 176.600 0.010 0.000 1.050 48 K CA 1.046 57.340 56.287 0.012 0.000 0.945 48 K CB 0.188 32.694 32.500 0.009 0.000 0.732 48 K HN 0.041 nan 8.250 nan 0.000 0.451 49 K N 0.505 120.912 120.400 0.012 0.000 2.397 49 K HA 0.184 4.504 4.320 -0.000 0.000 0.202 49 K C -0.257 176.346 176.600 0.005 0.000 1.022 49 K CA -0.110 56.182 56.287 0.008 0.000 1.141 49 K CB 0.400 32.905 32.500 0.008 0.000 0.857 49 K HN 0.052 nan 8.250 nan 0.000 0.514 50 L N 2.607 123.833 121.223 0.006 0.000 2.305 50 L HA 0.230 4.570 4.340 -0.000 0.000 0.281 50 L C -2.092 174.778 176.870 0.000 0.000 1.085 50 L CA -2.046 52.794 54.840 0.001 0.000 0.813 50 L CB 0.538 42.600 42.059 0.005 0.000 1.157 50 L HN -0.143 nan 8.230 nan 0.000 0.436 51 P HA -0.038 nan 4.420 nan 0.000 0.269 51 P C -0.650 176.650 177.300 -0.001 0.000 1.217 51 P CA -0.318 62.780 63.100 -0.003 0.000 0.783 51 P CB 0.453 32.149 31.700 -0.007 0.000 0.898 52 E N 0.725 120.925 120.200 -0.000 0.000 2.417 52 E HA 0.297 4.647 4.350 -0.000 0.000 0.261 52 E C 1.286 177.886 176.600 -0.001 0.000 1.000 52 E CA 1.689 58.090 56.400 0.001 0.000 0.919 52 E CB -0.595 29.106 29.700 0.001 0.000 0.955 52 E HN 0.638 nan 8.360 nan 0.000 0.455 53 G N 2.756 111.556 108.800 0.000 0.000 2.397 53 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.211 53 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.211 53 G C -0.034 174.865 174.900 -0.001 0.000 1.077 53 G CA -0.188 44.912 45.100 -0.001 0.000 0.649 53 G HN 0.585 nan 8.290 nan 0.000 0.511 54 V N 2.735 122.647 119.914 -0.002 0.000 2.450 54 V HA 0.390 4.510 4.120 -0.000 0.000 0.281 54 V C 0.699 176.793 176.094 -0.000 0.000 1.019 54 V CA 0.794 63.092 62.300 -0.003 0.000 1.062 54 V CB 1.166 32.986 31.823 -0.005 0.000 0.979 54 V HN 0.512 nan 8.190 nan 0.000 0.477 55 K N 4.653 125.052 120.400 -0.002 0.000 2.164 55 K HA 0.610 4.930 4.320 -0.000 0.000 0.258 55 K C -0.403 176.194 176.600 -0.005 0.000 0.951 55 K CA -0.936 55.350 56.287 -0.001 0.000 0.844 55 K CB 1.509 34.007 32.500 -0.003 0.000 1.099 55 K HN 0.669 nan 8.250 nan 0.000 0.435 56 M N 2.737 122.338 119.600 0.002 0.000 2.146 56 M HA 0.202 4.682 4.480 -0.000 0.000 0.357 56 M C -1.215 175.072 176.300 -0.021 0.000 1.261 56 M CA 0.587 55.888 55.300 0.002 0.000 1.106 56 M CB 1.275 33.889 32.600 0.024 0.000 1.612 56 M HN 0.462 nan 8.290 nan 0.000 0.470 57 T N 5.495 120.005 114.554 -0.074 0.000 2.807 57 T HA 0.488 4.838 4.350 -0.000 0.000 0.279 57 T C -0.832 173.743 174.700 -0.208 0.000 0.993 57 T CA -0.867 61.133 62.100 -0.166 0.000 0.970 57 T CB 1.108 69.779 68.868 -0.329 0.000 0.950 57 T HN 0.580 nan 8.240 nan 0.000 0.441 58 K N 2.700 123.066 120.400 -0.056 0.000 2.450 58 K HA 0.466 4.786 4.320 -0.000 0.000 0.257 58 K C -1.300 175.561 176.600 0.434 0.000 0.953 58 K CA -0.771 55.578 56.287 0.105 0.000 0.844 58 K CB 1.344 33.986 32.500 0.236 0.000 1.103 58 K HN 0.451 nan 8.250 nan 0.000 0.429 59 Y N 0.749 121.135 120.300 0.143 0.000 2.496 59 Y HA 0.316 4.866 4.550 0.000 0.000 0.331 59 Y C 0.534 176.507 175.900 0.123 0.000 1.140 59 Y CA -1.076 57.101 58.100 0.129 0.000 1.166 59 Y CB 1.045 39.348 38.460 -0.261 0.000 1.249 59 Y HN 0.481 nan 8.280 nan 0.000 0.479 60 H N 1.015 120.116 119.070 0.052 0.000 2.616 60 H HA 0.694 5.250 4.556 -0.000 0.000 0.353 60 H C -1.319 173.868 175.328 -0.236 0.000 1.170 60 H CA -0.726 55.048 56.048 -0.456 0.000 1.212 60 H CB 2.090 31.477 29.762 -0.624 0.000 1.653 60 H HN 0.509 nan 8.280 nan 0.000 0.537 61 V N 1.736 121.352 119.914 -0.498 0.000 2.769 61 V HA 0.340 4.460 4.120 -0.000 0.000 0.312 61 V C 0.436 176.256 176.094 -0.456 0.000 1.061 61 V CA -0.966 61.030 62.300 -0.508 0.000 0.931 61 V CB 1.930 33.211 31.823 -0.905 0.000 1.010 61 V HN 0.736 nan 8.190 nan 0.000 0.433 62 N N 2.463 120.891 118.700 -0.453 0.000 2.135 62 N HA 0.010 4.750 4.740 -0.000 0.000 0.186 62 N C 0.838 176.268 175.510 -0.134 0.000 1.027 62 N CA 1.497 54.441 53.050 -0.177 0.000 0.849 62 N CB -0.483 37.963 38.487 -0.069 0.000 1.002 62 N HN 0.921 nan 8.380 nan 0.000 0.425 63 F N 1.182 121.154 119.950 0.037 0.000 2.494 63 F HA 0.276 4.803 4.527 -0.000 0.000 0.314 63 F C 0.162 175.960 175.800 -0.004 0.000 1.275 63 F CA 0.078 58.084 58.000 0.010 0.000 0.979 63 F CB -0.947 38.053 39.000 -0.000 0.000 1.332 63 F HN -0.105 nan 8.300 nan 0.000 0.638 64 M N 2.784 122.445 119.600 0.103 0.000 2.478 64 M HA 0.263 4.743 4.480 -0.000 0.000 0.165 64 M C 0.296 176.514 176.300 -0.137 0.000 0.849 64 M CA 0.291 55.579 55.300 -0.019 0.000 0.723 64 M CB 0.680 33.309 32.600 0.048 0.000 2.439 64 M HN 0.792 nan 8.290 nan 0.000 0.443 65 G N 1.185 109.757 108.800 -0.381 0.000 2.238 65 G HA2 0.096 4.056 3.960 -0.000 0.000 0.217 65 G HA3 0.096 4.056 3.960 -0.000 0.000 0.217 65 G C 0.864 175.724 174.900 -0.068 0.000 0.996 65 G CA 0.743 45.581 45.100 -0.437 0.000 0.632 65 G HN 2.008 nan 8.290 nan 0.000 0.503 66 G N 0.652 109.444 108.800 -0.012 0.000 2.574 66 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.301 66 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.301 66 G C 0.803 175.745 174.900 0.069 0.000 1.166 66 G CA 1.310 46.426 45.100 0.027 0.000 0.971 66 G HN 0.786 nan 8.290 nan 0.000 0.542 67 D N 0.404 120.846 120.400 0.071 0.000 2.084 67 D HA 0.045 4.685 4.640 -0.000 0.000 0.196 67 D C 2.647 179.027 176.300 0.134 0.000 0.985 67 D CA 1.125 55.179 54.000 0.090 0.000 0.826 67 D CB -0.422 40.423 40.800 0.075 0.000 0.978 67 D HN 0.295 nan 8.370 nan 0.000 0.456 68 L N 0.686 122.010 121.223 0.168 0.000 2.263 68 L HA -0.136 4.204 4.340 -0.000 0.000 0.216 68 L C 2.184 179.239 176.870 0.309 0.000 1.111 68 L CA 1.195 56.178 54.840 0.239 0.000 0.773 68 L CB -0.450 41.807 42.059 0.330 0.000 0.906 68 L HN 0.104 nan 8.230 nan 0.000 0.439 69 G N -0.331 108.652 108.800 0.305 0.000 2.404 69 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.215 69 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.215 69 G C 1.664 176.675 174.900 0.185 0.000 1.174 69 G CA 0.429 45.722 45.100 0.321 0.000 0.780 69 G HN 0.310 nan 8.290 nan 0.000 0.537 70 K N 0.363 120.834 120.400 0.119 0.000 2.025 70 K HA -0.038 4.282 4.320 -0.000 0.000 0.207 70 K C 2.209 178.837 176.600 0.047 0.000 1.049 70 K CA 1.284 57.607 56.287 0.060 0.000 0.933 70 K CB -0.136 32.392 32.500 0.047 0.000 0.714 70 K HN 0.094 nan 8.250 nan 0.000 0.438 71 D N 1.295 121.768 120.400 0.121 0.000 2.116 71 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 71 D C 1.953 178.338 176.300 0.142 0.000 0.998 71 D CA 1.119 55.248 54.000 0.215 0.000 0.836 71 D CB -0.335 40.632 40.800 0.278 0.000 0.951 71 D HN 0.102 nan 8.370 nan 0.000 0.449 72 L N 0.620 121.879 121.223 0.060 0.000 2.079 72 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 72 L C 2.471 179.166 176.870 -0.292 0.000 1.081 72 L CA 1.231 56.016 54.840 -0.092 0.000 0.752 72 L CB -0.615 41.366 42.059 -0.130 0.000 0.896 72 L HN 0.049 nan 8.230 nan 0.000 0.433 73 T N -1.440 112.941 114.554 -0.287 0.000 2.833 73 T HA -0.264 4.086 4.350 -0.000 0.000 0.269 73 T C 1.822 176.450 174.700 -0.120 0.000 1.054 73 T CA 1.298 63.260 62.100 -0.230 0.000 1.135 73 T CB -0.087 68.739 68.868 -0.070 0.000 0.869 73 T HN 0.348 nan 8.240 nan 0.000 0.466 74 Q N 0.565 120.242 119.800 -0.204 0.000 2.046 74 Q HA -0.001 4.339 4.340 -0.000 0.000 0.200 74 Q C 2.566 178.386 176.000 -0.301 0.000 0.975 74 Q CA 1.313 56.851 55.803 -0.441 0.000 0.836 74 Q CB -0.322 27.841 28.738 -0.958 0.000 0.896 74 Q HN 0.522 nan 8.270 nan 0.000 0.428 75 A N 0.599 123.402 122.820 -0.029 0.000 1.986 75 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 75 A C 1.819 179.598 177.584 0.325 0.000 1.171 75 A CA 1.342 53.516 52.037 0.228 0.000 0.640 75 A CB -1.286 17.968 19.000 0.423 0.000 0.811 75 A HN 0.822 nan 8.150 nan 0.000 0.451 76 W N 0.329 121.656 121.300 0.046 0.000 2.409 76 W HA -0.086 4.574 4.660 -0.000 0.000 0.299 76 W C 2.341 178.922 176.519 0.103 0.000 1.203 76 W CA 1.241 58.678 57.345 0.152 0.000 1.298 76 W CB -0.088 29.442 29.460 0.117 0.000 1.127 76 W HN 0.441 nan 8.180 nan 0.000 0.528 77 A N 0.498 123.335 122.820 0.028 0.000 1.883 77 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 77 A C 2.022 179.506 177.584 -0.167 0.000 1.186 77 A CA 2.264 54.225 52.037 -0.126 0.000 0.624 77 A CB -1.232 17.667 19.000 -0.169 0.000 0.822 77 A HN 0.129 nan 8.150 nan 0.000 0.444 78 V N -0.077 119.739 119.914 -0.164 0.000 2.233 78 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 78 V C 3.099 179.167 176.094 -0.044 0.000 1.050 78 V CA 2.193 64.395 62.300 -0.164 0.000 1.010 78 V CB -1.368 30.286 31.823 -0.282 0.000 0.637 78 V HN 0.650 nan 8.190 nan 0.000 0.444 79 A N -0.796 122.075 122.820 0.086 0.000 1.927 79 A HA -0.311 4.009 4.320 -0.000 0.000 0.220 79 A C 2.234 179.703 177.584 -0.191 0.000 1.185 79 A CA 2.629 54.728 52.037 0.103 0.000 0.639 79 A CB -0.537 18.466 19.000 0.004 0.000 0.820 79 A HN 0.538 nan 8.150 nan 0.000 0.451 80 M N -1.070 118.316 119.600 -0.356 0.000 2.200 80 M HA -0.092 4.388 4.480 -0.000 0.000 0.265 80 M C 2.570 178.786 176.300 -0.141 0.000 1.066 80 M CA 1.236 56.355 55.300 -0.301 0.000 1.127 80 M CB -0.419 31.998 32.600 -0.304 0.000 1.379 80 M HN 0.507 nan 8.290 nan 0.000 0.420 81 A N 0.700 123.452 122.820 -0.113 0.000 1.877 81 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 81 A C 1.942 179.502 177.584 -0.039 0.000 1.186 81 A CA 1.290 53.284 52.037 -0.071 0.000 0.620 81 A CB -0.865 18.085 19.000 -0.083 0.000 0.822 81 A HN 0.493 nan 8.150 nan 0.000 0.443 82 L N -0.972 120.243 121.223 -0.015 0.000 2.599 82 L HA 0.166 4.506 4.340 -0.000 0.000 0.230 82 L C 1.688 178.567 176.870 0.016 0.000 1.141 82 L CA 0.440 55.294 54.840 0.023 0.000 0.877 82 L CB -0.653 41.458 42.059 0.085 0.000 1.009 82 L HN 0.583 nan 8.230 nan 0.000 0.447 83 G N 0.927 109.715 108.800 -0.019 0.000 2.168 83 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.257 83 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.257 83 G C 0.710 175.601 174.900 -0.014 0.000 0.997 83 G CA 0.528 45.610 45.100 -0.029 0.000 0.708 83 G HN 0.399 nan 8.290 nan 0.000 0.520 84 V N -2.650 117.269 119.914 0.008 0.000 3.252 84 V HA 0.508 4.628 4.120 -0.000 0.000 0.350 84 V C 1.632 177.715 176.094 -0.018 0.000 1.329 84 V CA 0.947 63.257 62.300 0.016 0.000 1.258 84 V CB -0.004 31.858 31.823 0.064 0.000 1.208 84 V HN 0.347 nan 8.190 nan 0.000 0.462 85 E N 1.080 121.243 120.200 -0.061 0.000 2.048 85 E HA -0.228 4.122 4.350 -0.000 0.000 0.202 85 E C 1.772 178.433 176.600 0.102 0.000 1.021 85 E CA 2.314 58.690 56.400 -0.040 0.000 0.825 85 E CB -0.226 29.436 29.700 -0.063 0.000 0.756 85 E HN 0.673 nan 8.360 nan 0.000 0.454 86 D N 0.452 120.899 120.400 0.079 0.000 2.190 86 D HA -0.187 4.453 4.640 -0.000 0.000 0.200 86 D C 1.665 178.002 176.300 0.062 0.000 0.992 86 D CA 1.158 55.211 54.000 0.088 0.000 0.854 86 D CB -0.150 40.686 40.800 0.060 0.000 0.936 86 D HN 0.210 nan 8.370 nan 0.000 0.462 87 K N 0.321 120.732 120.400 0.019 0.000 2.103 87 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 87 K C 2.168 178.728 176.600 -0.066 0.000 1.052 87 K CA 0.895 57.171 56.287 -0.019 0.000 0.945 87 K CB 0.264 32.742 32.500 -0.037 0.000 0.722 87 K HN 0.174 nan 8.250 nan 0.000 0.443 88 V N -2.820 117.036 119.914 -0.096 0.000 3.565 88 V HA 0.045 4.165 4.120 -0.000 0.000 0.260 88 V C 1.715 177.792 176.094 -0.028 0.000 1.231 88 V CA 0.473 62.651 62.300 -0.204 0.000 1.100 88 V CB 0.100 31.577 31.823 -0.576 0.000 0.807 88 V HN 0.023 nan 8.190 nan 0.000 0.454 89 T N 1.662 116.337 114.554 0.201 0.000 2.607 89 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 89 T C 1.962 176.839 174.700 0.295 0.000 1.049 89 T CA 2.348 64.668 62.100 0.366 0.000 1.162 89 T CB -0.433 68.687 68.868 0.421 0.000 0.863 89 T HN 0.348 nan 8.240 nan 0.000 0.424 90 V N 2.363 122.419 119.914 0.238 0.000 2.287 90 V HA -0.116 4.004 4.120 -0.000 0.000 0.248 90 V C -0.534 175.623 176.094 0.105 0.000 1.053 90 V CA 1.847 64.282 62.300 0.226 0.000 1.027 90 V CB -1.437 30.496 31.823 0.183 0.000 0.646 90 V HN 0.382 nan 8.190 nan 0.000 0.447 91 P HA -0.134 nan 4.420 nan 0.000 0.218 91 P C 1.871 179.086 177.300 -0.142 0.000 1.148 91 P CA 1.366 64.431 63.100 -0.059 0.000 0.822 91 P CB -0.008 31.630 31.700 -0.103 0.000 0.784 92 L N -2.861 118.202 121.223 -0.266 0.000 2.044 92 L HA -0.142 4.198 4.340 -0.000 0.000 0.205 92 L C 2.282 178.937 176.870 -0.358 0.000 1.075 92 L CA 1.351 55.857 54.840 -0.556 0.000 0.747 92 L CB -0.789 40.491 42.059 -1.298 0.000 0.903 92 L HN -0.068 nan 8.230 nan 0.000 0.435 93 F N 0.901 120.773 119.950 -0.129 0.000 2.046 93 F HA -0.247 4.280 4.527 0.000 0.000 0.297 93 F C 2.663 178.226 175.800 -0.395 0.000 1.123 93 F CA 1.581 59.408 58.000 -0.289 0.000 1.199 93 F CB -0.633 37.962 39.000 -0.676 0.000 0.972 93 F HN 0.092 nan 8.300 nan 0.000 0.474 94 E N -0.489 119.671 120.200 -0.068 0.000 2.118 94 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 94 E C 2.505 179.139 176.600 0.057 0.000 0.992 94 E CA 1.075 57.522 56.400 0.078 0.000 0.804 94 E CB -0.701 29.072 29.700 0.123 0.000 0.741 94 E HN 0.510 nan 8.360 nan 0.000 0.458 95 G N 0.795 109.585 108.800 -0.016 0.000 2.421 95 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.217 95 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.217 95 G C 1.711 176.602 174.900 -0.015 0.000 1.143 95 G CA 0.461 45.544 45.100 -0.027 0.000 0.784 95 G HN 0.101 nan 8.290 nan 0.000 0.541 96 V N 0.058 119.948 119.914 -0.040 0.000 2.331 96 V HA -0.101 4.019 4.120 -0.000 0.000 0.242 96 V C 2.739 178.896 176.094 0.105 0.000 1.034 96 V CA 1.860 64.147 62.300 -0.021 0.000 1.027 96 V CB -0.416 31.307 31.823 -0.167 0.000 0.667 96 V HN 0.348 nan 8.190 nan 0.000 0.457 97 Q N -0.347 119.547 119.800 0.157 0.000 2.200 97 Q HA -0.044 4.296 4.340 -0.000 0.000 0.197 97 Q C 2.202 178.350 176.000 0.247 0.000 0.953 97 Q CA 0.928 56.883 55.803 0.254 0.000 0.851 97 Q CB 0.081 29.055 28.738 0.394 0.000 0.938 97 Q HN 0.507 nan 8.270 nan 0.000 0.488 98 K N 0.633 121.203 120.400 0.283 0.000 1.992 98 K HA -0.087 4.233 4.320 -0.000 0.000 0.210 98 K C 2.179 178.860 176.600 0.135 0.000 1.036 98 K CA 1.775 58.197 56.287 0.225 0.000 0.946 98 K CB -0.102 32.567 32.500 0.282 0.000 0.742 98 K HN 0.214 nan 8.250 nan 0.000 0.442 99 T N -0.802 113.818 114.554 0.110 0.000 3.085 99 T HA -0.031 4.319 4.350 -0.000 0.000 0.263 99 T C 0.190 174.928 174.700 0.064 0.000 1.127 99 T CA 0.421 62.564 62.100 0.072 0.000 1.103 99 T CB -0.235 68.665 68.868 0.052 0.000 0.921 99 T HN 0.419 nan 8.240 nan 0.000 0.510 100 Q N 1.091 120.937 119.800 0.076 0.000 2.435 100 Q HA -0.184 4.156 4.340 -0.000 0.000 0.312 100 Q C 0.693 176.723 176.000 0.050 0.000 1.333 100 Q CA 0.898 56.746 55.803 0.075 0.000 0.883 100 Q CB -2.464 26.324 28.738 0.083 0.000 1.170 100 Q HN 0.908 nan 8.270 nan 0.000 0.443 101 T N -3.841 110.731 114.554 0.030 0.000 3.014 101 T HA 0.280 4.630 4.350 -0.000 0.000 0.250 101 T C 0.798 175.500 174.700 0.003 0.000 1.060 101 T CA -0.177 61.931 62.100 0.014 0.000 1.040 101 T CB 0.349 69.219 68.868 0.003 0.000 0.971 101 T HN 0.359 nan 8.240 nan 0.000 0.497 102 I N 3.189 123.757 120.570 -0.003 0.000 2.256 102 I HA 0.315 4.485 4.170 -0.000 0.000 0.294 102 I C 1.096 177.229 176.117 0.027 0.000 1.127 102 I CA -0.526 60.763 61.300 -0.017 0.000 1.247 102 I CB 0.451 38.408 38.000 -0.072 0.000 1.460 102 I HN 0.125 nan 8.210 nan 0.000 0.511 103 R N 2.959 123.480 120.500 0.035 0.000 2.365 103 R HA 0.216 4.556 4.340 -0.000 0.000 0.223 103 R C 0.257 176.593 176.300 0.061 0.000 0.899 103 R CA 0.113 56.251 56.100 0.063 0.000 1.059 103 R CB 0.438 30.769 30.300 0.051 0.000 1.086 103 R HN 0.608 nan 8.270 nan 0.000 0.522 104 S N -1.524 114.197 115.700 0.036 0.000 2.643 104 S HA 0.541 5.011 4.470 -0.000 0.000 0.270 104 S C 0.646 175.252 174.600 0.010 0.000 1.166 104 S CA -0.374 57.845 58.200 0.030 0.000 0.815 104 S CB 1.482 64.689 63.200 0.012 0.000 1.139 104 S HN -0.039 nan 8.310 nan 0.000 0.472 105 A N 1.544 124.365 122.820 0.003 0.000 1.917 105 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 105 A C 2.166 179.691 177.584 -0.098 0.000 1.182 105 A CA 2.473 54.487 52.037 -0.038 0.000 0.633 105 A CB -1.735 17.212 19.000 -0.089 0.000 0.819 105 A HN 0.956 nan 8.150 nan 0.000 0.448 106 S N 0.528 116.171 115.700 -0.094 0.000 2.359 106 S HA -0.211 4.259 4.470 -0.000 0.000 0.223 106 S C 1.599 176.140 174.600 -0.098 0.000 1.039 106 S CA 1.535 59.672 58.200 -0.106 0.000 1.042 106 S CB -0.591 62.564 63.200 -0.076 0.000 0.915 106 S HN 0.657 nan 8.310 nan 0.000 0.439 107 D N 1.305 121.665 120.400 -0.065 0.000 2.149 107 D HA -0.072 4.568 4.640 -0.000 0.000 0.198 107 D C 1.854 178.112 176.300 -0.071 0.000 0.990 107 D CA 0.936 54.900 54.000 -0.061 0.000 0.839 107 D CB -0.375 40.402 40.800 -0.039 0.000 0.948 107 D HN 0.409 nan 8.370 nan 0.000 0.460 108 I N 0.602 121.139 120.570 -0.054 0.000 2.252 108 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 108 I C 2.667 178.764 176.117 -0.033 0.000 1.102 108 I CA 0.667 61.965 61.300 -0.002 0.000 1.385 108 I CB -0.200 37.850 38.000 0.084 0.000 1.064 108 I HN -0.112 nan 8.210 nan 0.000 0.414 109 R N 1.350 121.713 120.500 -0.229 0.000 2.082 109 R HA -0.230 4.110 4.340 -0.000 0.000 0.234 109 R C 1.841 177.932 176.300 -0.349 0.000 1.136 109 R CA 2.343 58.082 56.100 -0.601 0.000 0.935 109 R CB -0.297 29.752 30.300 -0.419 0.000 0.842 109 R HN 0.212 nan 8.270 nan 0.000 0.430 110 D N -0.232 120.051 120.400 -0.194 0.000 2.271 110 D HA -0.137 4.503 4.640 -0.000 0.000 0.207 110 D C 1.764 178.002 176.300 -0.103 0.000 0.983 110 D CA 1.006 54.930 54.000 -0.127 0.000 0.878 110 D CB 0.041 40.786 40.800 -0.091 0.000 0.920 110 D HN 0.133 nan 8.370 nan 0.000 0.479 111 V N -0.136 119.720 119.914 -0.096 0.000 2.346 111 V HA -0.177 3.943 4.120 -0.000 0.000 0.244 111 V C 1.951 177.955 176.094 -0.150 0.000 1.037 111 V CA 1.104 63.328 62.300 -0.126 0.000 1.029 111 V CB -0.491 31.230 31.823 -0.169 0.000 0.663 111 V HN 0.091 nan 8.190 nan 0.000 0.454 112 F N -0.119 119.680 119.950 -0.253 0.000 2.134 112 F HA -0.131 4.396 4.527 0.000 0.000 0.299 112 F C 2.206 177.908 175.800 -0.162 0.000 1.097 112 F CA 1.607 59.484 58.000 -0.205 0.000 1.264 112 F CB -0.525 38.280 39.000 -0.326 0.000 1.001 112 F HN 0.039 nan 8.300 nan 0.000 0.479 113 I N 0.029 120.589 120.570 -0.016 0.000 2.127 113 I HA -0.371 3.799 4.170 -0.000 0.000 0.241 113 I C 2.217 178.322 176.117 -0.021 0.000 1.075 113 I CA 1.476 62.761 61.300 -0.025 0.000 1.334 113 I CB -0.527 37.435 38.000 -0.064 0.000 1.040 113 I HN 0.190 nan 8.210 nan 0.000 0.405 114 N N 0.808 119.483 118.700 -0.043 0.000 2.364 114 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 114 N C 1.616 177.103 175.510 -0.039 0.000 1.022 114 N CA 1.350 54.376 53.050 -0.040 0.000 0.883 114 N CB -0.029 38.428 38.487 -0.050 0.000 0.965 114 N HN 0.349 nan 8.380 nan 0.000 0.438 115 A N -0.109 122.679 122.820 -0.053 0.000 2.208 115 A HA 0.326 4.646 4.320 -0.000 0.000 0.209 115 A C 1.577 179.153 177.584 -0.014 0.000 1.161 115 A CA 1.112 53.117 52.037 -0.054 0.000 0.782 115 A CB -0.007 18.923 19.000 -0.116 0.000 0.816 115 A HN 0.349 nan 8.150 nan 0.000 0.477 116 G N -1.634 107.169 108.800 0.005 0.000 2.255 116 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.196 116 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.196 116 G C -0.045 174.883 174.900 0.047 0.000 0.998 116 G CA -0.091 45.022 45.100 0.021 0.000 0.656 116 G HN 0.272 nan 8.290 nan 0.000 0.490 117 I N 2.277 122.897 120.570 0.082 0.000 2.529 117 I HA 0.305 4.475 4.170 -0.000 0.000 0.284 117 I C 0.874 177.045 176.117 0.091 0.000 1.082 117 I CA -0.098 61.276 61.300 0.124 0.000 1.406 117 I CB 0.961 39.108 38.000 0.244 0.000 1.405 117 I HN 0.026 nan 8.210 nan 0.000 0.548 118 K N 4.499 124.948 120.400 0.082 0.000 2.322 118 K HA 0.203 4.523 4.320 -0.000 0.000 0.283 118 K C 1.303 177.949 176.600 0.076 0.000 1.042 118 K CA 0.184 56.506 56.287 0.059 0.000 0.958 118 K CB 0.678 33.206 32.500 0.046 0.000 0.984 118 K HN 0.854 nan 8.250 nan 0.000 0.473 119 G N 3.459 112.286 108.800 0.046 0.000 2.599 119 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.219 119 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.219 119 G C 1.199 176.148 174.900 0.082 0.000 1.193 119 G CA 1.473 46.602 45.100 0.050 0.000 0.778 119 G HN 0.912 nan 8.290 nan 0.000 0.589 120 E N -0.082 120.146 120.200 0.047 0.000 2.171 120 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 120 E C 2.108 178.733 176.600 0.043 0.000 0.997 120 E CA 1.423 57.844 56.400 0.034 0.000 0.810 120 E CB -0.308 29.404 29.700 0.021 0.000 0.738 120 E HN 0.608 nan 8.360 nan 0.000 0.467 121 E N -0.272 119.967 120.200 0.064 0.000 2.170 121 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 121 E C 1.738 178.380 176.600 0.069 0.000 0.981 121 E CA 0.397 56.833 56.400 0.059 0.000 0.830 121 E CB -0.089 29.648 29.700 0.063 0.000 0.775 121 E HN 0.374 nan 8.360 nan 0.000 0.470 122 Y N 2.707 122.991 120.300 -0.026 0.000 2.070 122 Y HA -0.264 4.286 4.550 -0.000 0.000 0.280 122 Y C 1.817 177.698 175.900 -0.033 0.000 1.148 122 Y CA 2.197 60.255 58.100 -0.070 0.000 1.125 122 Y CB -0.334 38.058 38.460 -0.114 0.000 0.975 122 Y HN 0.007 nan 8.280 nan 0.000 0.492 123 D N 0.326 120.719 120.400 -0.012 0.000 2.158 123 D HA -0.243 4.397 4.640 -0.000 0.000 0.197 123 D C 2.231 178.504 176.300 -0.045 0.000 0.995 123 D CA 1.543 55.499 54.000 -0.074 0.000 0.846 123 D CB -0.567 40.221 40.800 -0.020 0.000 0.941 123 D HN 0.535 nan 8.370 nan 0.000 0.456 124 A N 1.302 124.105 122.820 -0.029 0.000 1.873 124 A HA 0.009 4.329 4.320 -0.000 0.000 0.215 124 A C 2.400 179.957 177.584 -0.046 0.000 1.186 124 A CA 2.112 54.136 52.037 -0.022 0.000 0.616 124 A CB -0.714 18.282 19.000 -0.007 0.000 0.823 124 A HN 0.243 nan 8.150 nan 0.000 0.442 125 A N -1.182 121.590 122.820 -0.080 0.000 1.902 125 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 125 A C 2.102 179.588 177.584 -0.164 0.000 1.181 125 A CA 1.426 53.390 52.037 -0.121 0.000 0.623 125 A CB -1.011 17.901 19.000 -0.146 0.000 0.818 125 A HN 0.844 nan 8.150 nan 0.000 0.443 126 W N 1.370 122.402 121.300 -0.447 0.000 2.318 126 W HA -0.205 4.455 4.660 -0.000 0.000 0.313 126 W C 1.197 177.540 176.519 -0.293 0.000 1.221 126 W CA 2.138 59.207 57.345 -0.459 0.000 1.266 126 W CB -0.361 28.770 29.460 -0.549 0.000 1.150 126 W HN 0.422 nan 8.180 nan 0.000 0.496 127 N N 0.904 119.609 118.700 0.009 0.000 2.467 127 N HA -0.084 4.656 4.740 -0.000 0.000 0.184 127 N C 0.960 176.354 175.510 -0.194 0.000 1.106 127 N CA 0.904 53.904 53.050 -0.082 0.000 0.892 127 N CB -0.164 38.318 38.487 -0.009 0.000 0.969 127 N HN 0.010 nan 8.380 nan 0.000 0.454 128 S N -0.111 115.497 115.700 -0.153 0.000 2.572 128 S HA 0.049 4.519 4.470 -0.000 0.000 0.267 128 S C 1.054 175.556 174.600 -0.163 0.000 1.361 128 S CA -0.243 57.895 58.200 -0.103 0.000 1.009 128 S CB 0.222 63.390 63.200 -0.054 0.000 0.888 128 S HN 0.067 nan 8.310 nan 0.000 0.553 129 F N 0.271 120.172 119.950 -0.082 0.000 2.416 129 F HA 0.079 4.606 4.527 -0.000 0.000 0.296 129 F C 2.360 178.105 175.800 -0.092 0.000 1.099 129 F CA 0.449 58.400 58.000 -0.081 0.000 1.427 129 F CB -0.430 38.534 39.000 -0.059 0.000 1.079 129 F HN 0.383 nan 8.300 nan 0.000 0.536 130 V N -0.756 119.213 119.914 0.091 0.000 2.295 130 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 130 V C 2.271 178.331 176.094 -0.058 0.000 1.049 130 V CA 1.640 63.947 62.300 0.012 0.000 1.024 130 V CB -0.862 30.956 31.823 -0.009 0.000 0.648 130 V HN 0.134 nan 8.190 nan 0.000 0.447 131 V N -0.487 119.358 119.914 -0.116 0.000 2.343 131 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 131 V C 2.505 178.473 176.094 -0.211 0.000 1.051 131 V CA 2.172 64.353 62.300 -0.198 0.000 1.036 131 V CB -0.662 30.987 31.823 -0.290 0.000 0.654 131 V HN 0.448 nan 8.190 nan 0.000 0.451 132 K N 0.574 120.853 120.400 -0.201 0.000 2.074 132 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 132 K C 2.492 179.024 176.600 -0.114 0.000 1.048 132 K CA 1.844 58.018 56.287 -0.188 0.000 0.926 132 K CB -0.555 31.827 32.500 -0.196 0.000 0.713 132 K HN 0.544 nan 8.250 nan 0.000 0.444 133 S N -0.519 115.145 115.700 -0.061 0.000 2.395 133 S HA -0.051 4.419 4.470 -0.000 0.000 0.225 133 S C 1.819 176.370 174.600 -0.083 0.000 1.027 133 S CA 0.455 58.628 58.200 -0.044 0.000 0.965 133 S CB -0.224 62.974 63.200 -0.004 0.000 0.812 133 S HN 0.162 nan 8.310 nan 0.000 0.482 134 L N 1.907 123.069 121.223 -0.102 0.000 2.046 134 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 134 L C 2.630 179.399 176.870 -0.168 0.000 1.077 134 L CA 1.302 56.065 54.840 -0.128 0.000 0.747 134 L CB -1.271 40.716 42.059 -0.120 0.000 0.896 134 L HN 0.237 nan 8.230 nan 0.000 0.432 135 V N -0.221 119.596 119.914 -0.163 0.000 2.220 135 V HA -0.346 3.774 4.120 -0.000 0.000 0.246 135 V C 2.721 178.730 176.094 -0.141 0.000 1.049 135 V CA 1.876 64.081 62.300 -0.159 0.000 1.003 135 V CB -1.241 30.477 31.823 -0.175 0.000 0.634 135 V HN 0.541 nan 8.190 nan 0.000 0.444 136 A N -1.134 121.617 122.820 -0.115 0.000 1.986 136 A HA -0.365 3.955 4.320 -0.000 0.000 0.220 136 A C 2.220 179.742 177.584 -0.103 0.000 1.171 136 A CA 2.480 54.466 52.037 -0.086 0.000 0.640 136 A CB -0.632 18.332 19.000 -0.060 0.000 0.811 136 A HN 0.680 nan 8.150 nan 0.000 0.451 137 Q N -0.765 118.948 119.800 -0.145 0.000 2.050 137 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 137 Q C 2.293 178.105 176.000 -0.313 0.000 0.980 137 Q CA 1.866 57.559 55.803 -0.185 0.000 0.840 137 Q CB -0.181 28.439 28.738 -0.195 0.000 0.898 137 Q HN 0.811 nan 8.270 nan 0.000 0.424 138 Q N 0.157 119.686 119.800 -0.452 0.000 2.030 138 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 138 Q C 2.001 177.917 176.000 -0.139 0.000 0.986 138 Q CA 1.807 57.297 55.803 -0.522 0.000 0.843 138 Q CB -0.086 28.453 28.738 -0.332 0.000 0.904 138 Q HN 0.462 nan 8.270 nan 0.000 0.420 139 E N 0.605 120.756 120.200 -0.082 0.000 2.118 139 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 139 E C 1.931 178.555 176.600 0.039 0.000 0.992 139 E CA 0.975 57.376 56.400 0.001 0.000 0.804 139 E CB -0.017 29.676 29.700 -0.013 0.000 0.741 139 E HN 0.194 nan 8.360 nan 0.000 0.458 140 K N 0.710 121.114 120.400 0.007 0.000 2.031 140 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 140 K C 2.186 178.838 176.600 0.086 0.000 1.049 140 K CA 1.028 57.335 56.287 0.034 0.000 0.939 140 K CB -0.098 32.408 32.500 0.010 0.000 0.717 140 K HN 0.064 nan 8.250 nan 0.000 0.438 141 A N 1.197 124.089 122.820 0.121 0.000 1.940 141 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 141 A C 2.321 180.130 177.584 0.375 0.000 1.176 141 A CA 2.009 54.201 52.037 0.259 0.000 0.631 141 A CB -0.853 18.383 19.000 0.393 0.000 0.814 141 A HN 0.513 nan 8.150 nan 0.000 0.446 142 A N -0.408 122.673 122.820 0.435 0.000 1.933 142 A HA 0.196 4.516 4.320 -0.000 0.000 0.218 142 A C 2.452 180.098 177.584 0.103 0.000 1.175 142 A CA 1.981 54.200 52.037 0.303 0.000 0.628 142 A CB -0.827 18.376 19.000 0.338 0.000 0.814 142 A HN 1.028 nan 8.150 nan 0.000 0.444 143 A N -0.135 122.752 122.820 0.111 0.000 1.930 143 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 143 A C 1.733 179.332 177.584 0.025 0.000 1.176 143 A CA 1.548 53.623 52.037 0.064 0.000 0.632 143 A CB -0.417 18.620 19.000 0.061 0.000 0.819 143 A HN 0.438 nan 8.150 nan 0.000 0.445 144 D N 0.081 120.497 120.400 0.028 0.000 2.097 144 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 144 D C 1.910 178.186 176.300 -0.040 0.000 0.989 144 D CA 2.041 56.043 54.000 0.002 0.000 0.827 144 D CB -0.496 40.312 40.800 0.014 0.000 0.966 144 D HN 0.471 nan 8.370 nan 0.000 0.456 145 V N -1.522 118.328 119.914 -0.107 0.000 3.636 145 V HA 0.083 4.203 4.120 -0.000 0.000 0.279 145 V C 0.207 176.252 176.094 -0.081 0.000 1.263 145 V CA -0.031 62.151 62.300 -0.196 0.000 1.182 145 V CB -1.106 30.319 31.823 -0.663 0.000 0.955 145 V HN 0.131 nan 8.190 nan 0.000 0.443 146 Q N -0.413 119.360 119.800 -0.044 0.000 2.435 146 Q HA -0.219 4.121 4.340 -0.000 0.000 0.312 146 Q C -0.017 175.968 176.000 -0.025 0.000 1.333 146 Q CA 0.733 56.524 55.803 -0.019 0.000 0.883 146 Q CB -1.435 27.303 28.738 0.000 0.000 1.170 146 Q HN 0.715 nan 8.270 nan 0.000 0.443 147 L N 0.477 121.665 121.223 -0.058 0.000 2.534 147 L HA -0.061 4.279 4.340 -0.000 0.000 0.271 147 L C 1.266 178.048 176.870 -0.148 0.000 1.178 147 L CA 0.979 55.784 54.840 -0.059 0.000 0.907 147 L CB 0.492 42.471 42.059 -0.133 0.000 1.164 147 L HN 0.182 nan 8.230 nan 0.000 0.482 148 R N 3.437 123.853 120.500 -0.139 0.000 2.123 148 R HA 0.264 4.604 4.340 -0.000 0.000 0.209 148 R C 0.685 176.807 176.300 -0.297 0.000 1.078 148 R CA 0.628 56.587 56.100 -0.235 0.000 1.028 148 R CB -0.129 30.101 30.300 -0.117 0.000 0.939 148 R HN 0.781 nan 8.270 nan 0.000 0.463 149 G N -0.287 108.449 108.800 -0.108 0.000 2.522 149 G HA2 0.227 4.187 3.960 -0.000 0.000 0.304 149 G HA3 0.227 4.187 3.960 -0.000 0.000 0.304 149 G C 0.510 175.534 174.900 0.207 0.000 1.210 149 G CA -0.586 44.513 45.100 -0.002 0.000 0.960 149 G HN -0.009 nan 8.290 nan 0.000 0.497 150 V N -0.207 119.860 119.914 0.254 0.000 3.217 150 V HA 0.406 4.526 4.120 -0.000 0.000 0.264 150 V C 1.231 177.441 176.094 0.193 0.000 1.135 150 V CA 1.768 64.261 62.300 0.322 0.000 1.142 150 V CB -0.672 31.265 31.823 0.189 0.000 0.754 150 V HN 0.948 nan 8.190 nan 0.000 0.484 151 A N -0.889 122.043 122.820 0.187 0.000 2.539 151 A HA 0.961 5.281 4.320 -0.000 0.000 0.296 151 A C -0.631 177.086 177.584 0.222 0.000 1.073 151 A CA 0.074 52.226 52.037 0.192 0.000 0.700 151 A CB 1.973 21.012 19.000 0.064 0.000 1.296 151 A HN 1.207 nan 8.150 nan 0.000 0.405 152 A N 0.533 123.528 122.820 0.292 0.000 2.549 152 A HA 0.654 4.974 4.320 -0.000 0.000 0.297 152 A C -1.275 176.527 177.584 0.364 0.000 0.983 152 A CA 0.242 52.409 52.037 0.217 0.000 0.654 152 A CB 0.395 19.475 19.000 0.133 0.000 1.319 152 A HN 2.092 nan 8.150 nan 0.000 0.428 153 M N 1.277 120.963 119.600 0.144 0.000 2.324 153 M HA 0.761 5.241 4.480 -0.000 0.000 0.288 153 M C -2.199 174.143 176.300 0.070 0.000 1.097 153 M CA -0.380 55.102 55.300 0.304 0.000 0.928 153 M CB 1.206 33.994 32.600 0.314 0.000 1.648 153 M HN 0.657 nan 8.290 nan 0.000 0.460 154 F N 2.998 123.081 119.950 0.221 0.000 2.579 154 F HA 0.796 5.323 4.527 -0.000 0.000 0.324 154 F C -0.516 175.348 175.800 0.106 0.000 1.058 154 F CA -0.986 57.112 58.000 0.163 0.000 0.944 154 F CB 1.993 41.095 39.000 0.170 0.000 1.245 154 F HN 0.196 nan 8.300 nan 0.000 0.477 155 V N 2.122 122.198 119.914 0.271 0.000 2.531 155 V HA 0.312 4.432 4.120 -0.000 0.000 0.301 155 V C -0.304 175.831 176.094 0.070 0.000 1.034 155 V CA -1.171 61.221 62.300 0.153 0.000 0.865 155 V CB 1.461 33.361 31.823 0.127 0.000 0.995 155 V HN 0.834 nan 8.190 nan 0.000 0.424 156 N N 3.568 122.284 118.700 0.027 0.000 2.708 156 N HA -0.219 4.521 4.740 -0.000 0.000 0.251 156 N C 1.282 176.745 175.510 -0.079 0.000 1.123 156 N CA 1.492 54.519 53.050 -0.040 0.000 0.739 156 N CB -1.069 37.375 38.487 -0.072 0.000 1.113 156 N HN 1.566 nan 8.380 nan 0.000 0.561 157 G N -0.743 108.049 108.800 -0.014 0.000 2.200 157 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.267 157 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.267 157 G C 0.980 175.832 174.900 -0.080 0.000 0.993 157 G CA 1.471 46.558 45.100 -0.023 0.000 0.701 157 G HN 0.581 nan 8.290 nan 0.000 0.524 158 K N -1.672 118.579 120.400 -0.249 0.000 2.273 158 K HA 0.288 4.608 4.320 -0.000 0.000 0.206 158 K C 0.469 176.814 176.600 -0.425 0.000 1.072 158 K CA 0.568 56.543 56.287 -0.519 0.000 0.953 158 K CB 0.337 32.142 32.500 -1.158 0.000 1.043 158 K HN 0.400 nan 8.250 nan 0.000 0.477 159 Y N 0.553 120.938 120.300 0.142 0.000 2.567 159 Y HA 0.436 4.986 4.550 0.000 0.000 0.333 159 Y C -0.327 175.663 175.900 0.150 0.000 1.106 159 Y CA -1.211 56.981 58.100 0.153 0.000 1.157 159 Y CB 1.006 39.499 38.460 0.056 0.000 1.277 159 Y HN -0.114 nan 8.280 nan 0.000 0.490 160 Q N 1.550 121.478 119.800 0.213 0.000 2.285 160 Q HA 0.405 4.745 4.340 -0.000 0.000 0.269 160 Q C -1.747 174.236 176.000 -0.029 0.000 1.030 160 Q CA -0.744 54.967 55.803 -0.154 0.000 0.788 160 Q CB 1.453 29.958 28.738 -0.389 0.000 1.266 160 Q HN 0.661 nan 8.270 nan 0.000 0.438 161 L N 3.252 124.430 121.223 -0.074 0.000 2.456 161 L HA 0.158 4.498 4.340 -0.000 0.000 0.272 161 L C -0.043 176.847 176.870 0.034 0.000 1.189 161 L CA 0.496 55.319 54.840 -0.029 0.000 0.846 161 L CB 0.352 42.340 42.059 -0.118 0.000 1.111 161 L HN 0.755 nan 8.230 nan 0.000 0.475 162 N N 4.587 123.333 118.700 0.076 0.000 2.746 162 N HA 0.275 5.015 4.740 -0.000 0.000 0.250 162 N C -1.697 173.923 175.510 0.183 0.000 1.146 162 N CA -1.590 51.524 53.050 0.106 0.000 0.828 162 N CB 1.252 39.774 38.487 0.058 0.000 1.158 162 N HN 0.215 nan 8.380 nan 0.000 0.519 163 P HA -0.173 nan 4.420 nan 0.000 0.220 163 P C 0.539 178.053 177.300 0.357 0.000 1.148 163 P CA 1.170 64.589 63.100 0.532 0.000 0.803 163 P CB 0.470 32.598 31.700 0.713 0.000 0.782 164 Q N -0.354 119.559 119.800 0.189 0.000 2.364 164 Q HA 0.007 4.347 4.340 -0.000 0.000 0.207 164 Q C 1.760 177.823 176.000 0.105 0.000 0.970 164 Q CA 1.154 57.018 55.803 0.103 0.000 0.888 164 Q CB -0.510 28.258 28.738 0.050 0.000 0.951 164 Q HN 0.278 nan 8.270 nan 0.000 0.469 165 G N -0.025 108.852 108.800 0.128 0.000 3.959 165 G HA2 0.428 4.388 3.960 -0.000 0.000 0.298 165 G HA3 0.428 4.388 3.960 -0.000 0.000 0.298 165 G C -0.253 174.725 174.900 0.130 0.000 1.211 165 G CA -0.225 44.933 45.100 0.097 0.000 1.001 165 G HN 0.013 nan 8.290 nan 0.000 0.561 166 M N -0.635 119.082 119.600 0.196 0.000 2.631 166 M HA 0.265 4.745 4.480 -0.000 0.000 0.288 166 M C -1.417 175.024 176.300 0.235 0.000 1.260 166 M CA -0.889 54.546 55.300 0.225 0.000 0.842 166 M CB 2.532 35.313 32.600 0.301 0.000 1.743 166 M HN 0.001 nan 8.290 nan 0.000 0.461 167 D N 1.009 121.526 120.400 0.195 0.000 2.357 167 D HA 0.061 4.701 4.640 -0.000 0.000 0.265 167 D C 0.874 177.306 176.300 0.220 0.000 1.334 167 D CA 0.350 54.444 54.000 0.156 0.000 0.984 167 D CB 0.645 41.506 40.800 0.103 0.000 1.077 167 D HN 0.624 nan 8.370 nan 0.000 0.514 168 T N -0.607 114.034 114.554 0.144 0.000 3.100 168 T HA -0.074 4.276 4.350 -0.000 0.000 0.253 168 T C 1.955 176.660 174.700 0.008 0.000 1.118 168 T CA 0.357 62.482 62.100 0.041 0.000 1.058 168 T CB -0.123 68.693 68.868 -0.086 0.000 0.953 168 T HN 0.304 nan 8.240 nan 0.000 0.515 169 S N 1.948 117.667 115.700 0.032 0.000 2.370 169 S HA -0.110 4.360 4.470 -0.000 0.000 0.226 169 S C 1.003 175.614 174.600 0.018 0.000 1.033 169 S CA 0.692 58.901 58.200 0.016 0.000 1.011 169 S CB -0.571 62.641 63.200 0.020 0.000 0.852 169 S HN 0.587 nan 8.310 nan 0.000 0.457 170 N N -0.341 118.385 118.700 0.044 0.000 2.442 170 N HA 0.353 5.093 4.740 -0.000 0.000 0.274 170 N C 0.172 175.731 175.510 0.082 0.000 1.002 170 N CA -0.425 52.652 53.050 0.045 0.000 0.910 170 N CB 1.543 40.054 38.487 0.041 0.000 1.244 170 N HN 0.038 nan 8.380 nan 0.000 0.492 171 M N 2.065 121.701 119.600 0.061 0.000 2.108 171 M HA -0.082 4.398 4.480 -0.000 0.000 0.261 171 M C 1.055 177.432 176.300 0.128 0.000 1.066 171 M CA 1.560 56.919 55.300 0.098 0.000 1.107 171 M CB -0.148 32.469 32.600 0.028 0.000 1.356 171 M HN 0.509 nan 8.290 nan 0.000 0.406 172 D N -0.893 119.551 120.400 0.073 0.000 2.218 172 D HA -0.120 4.520 4.640 -0.000 0.000 0.204 172 D C 2.025 178.360 176.300 0.057 0.000 0.976 172 D CA 1.167 55.200 54.000 0.055 0.000 0.853 172 D CB -0.030 40.792 40.800 0.036 0.000 0.939 172 D HN 0.245 nan 8.370 nan 0.000 0.481 173 V N 0.629 120.590 119.914 0.078 0.000 2.379 173 V HA -0.154 3.966 4.120 -0.000 0.000 0.243 173 V C 2.076 178.222 176.094 0.088 0.000 1.035 173 V CA 0.763 63.105 62.300 0.070 0.000 1.035 173 V CB -0.520 31.346 31.823 0.071 0.000 0.673 173 V HN 0.053 nan 8.190 nan 0.000 0.457 174 F N 1.176 121.131 119.950 0.010 0.000 2.065 174 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 174 F C 2.208 178.023 175.800 0.024 0.000 1.112 174 F CA 2.115 60.127 58.000 0.021 0.000 1.212 174 F CB -0.529 38.465 39.000 -0.010 0.000 0.975 174 F HN -0.034 nan 8.300 nan 0.000 0.476 175 V N 0.739 120.616 119.914 -0.061 0.000 2.231 175 V HA -0.371 3.749 4.120 -0.000 0.000 0.248 175 V C 2.560 178.583 176.094 -0.119 0.000 1.054 175 V CA 2.303 64.511 62.300 -0.153 0.000 1.015 175 V CB -0.969 30.832 31.823 -0.037 0.000 0.638 175 V HN 0.390 nan 8.190 nan 0.000 0.444 176 Q N -0.387 119.382 119.800 -0.051 0.000 2.096 176 Q HA -0.287 4.053 4.340 -0.000 0.000 0.204 176 Q C 2.255 178.237 176.000 -0.031 0.000 0.982 176 Q CA 2.109 57.898 55.803 -0.024 0.000 0.850 176 Q CB -0.487 28.250 28.738 -0.002 0.000 0.901 176 Q HN 0.767 nan 8.270 nan 0.000 0.422 177 Q N -0.624 119.144 119.800 -0.053 0.000 2.124 177 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 177 Q C 1.905 177.846 176.000 -0.098 0.000 0.977 177 Q CA 1.246 57.029 55.803 -0.033 0.000 0.850 177 Q CB -0.121 28.600 28.738 -0.029 0.000 0.901 177 Q HN 0.374 nan 8.270 nan 0.000 0.429 178 Y N 0.145 120.226 120.300 -0.364 0.000 2.070 178 Y HA -0.257 4.293 4.550 -0.000 0.000 0.279 178 Y C 2.187 177.962 175.900 -0.209 0.000 1.134 178 Y CA 1.898 59.767 58.100 -0.385 0.000 1.113 178 Y CB -0.665 37.399 38.460 -0.660 0.000 0.981 178 Y HN 0.208 nan 8.280 nan 0.000 0.487 179 A N 0.263 123.108 122.820 0.042 0.000 1.927 179 A HA -0.293 4.027 4.320 -0.000 0.000 0.220 179 A C 1.964 179.508 177.584 -0.067 0.000 1.185 179 A CA 2.356 54.404 52.037 0.018 0.000 0.639 179 A CB -1.077 17.939 19.000 0.026 0.000 0.820 179 A HN 0.616 nan 8.150 nan 0.000 0.451 180 D N -0.730 119.631 120.400 -0.064 0.000 2.117 180 D HA -0.097 4.543 4.640 -0.000 0.000 0.197 180 D C 2.080 178.242 176.300 -0.231 0.000 0.987 180 D CA 1.905 55.871 54.000 -0.057 0.000 0.829 180 D CB -0.749 40.094 40.800 0.072 0.000 0.961 180 D HN 0.459 nan 8.370 nan 0.000 0.460 181 T N 0.644 114.987 114.554 -0.353 0.000 2.788 181 T HA -0.092 4.258 4.350 -0.000 0.000 0.268 181 T C 2.242 176.718 174.700 -0.373 0.000 1.044 181 T CA 0.703 62.480 62.100 -0.537 0.000 1.139 181 T CB -0.273 68.344 68.868 -0.418 0.000 0.867 181 T HN -0.020 nan 8.240 nan 0.000 0.454 182 V N 1.723 121.458 119.914 -0.298 0.000 2.223 182 V HA -0.197 3.923 4.120 -0.000 0.000 0.244 182 V C 2.521 178.523 176.094 -0.153 0.000 1.045 182 V CA 1.856 64.036 62.300 -0.201 0.000 1.000 182 V CB -0.634 31.117 31.823 -0.120 0.000 0.635 182 V HN 0.422 nan 8.190 nan 0.000 0.445 183 K N -0.694 119.642 120.400 -0.107 0.000 2.089 183 K HA -0.301 4.019 4.320 -0.000 0.000 0.210 183 K C 2.273 178.824 176.600 -0.082 0.000 1.048 183 K CA 2.450 58.697 56.287 -0.067 0.000 0.926 183 K CB -0.464 32.020 32.500 -0.026 0.000 0.714 183 K HN 0.564 nan 8.250 nan 0.000 0.448 184 Y N 1.265 121.402 120.300 -0.271 0.000 2.145 184 Y HA -0.165 4.385 4.550 -0.000 0.000 0.286 184 Y C 1.691 177.396 175.900 -0.325 0.000 1.145 184 Y CA 1.625 59.537 58.100 -0.313 0.000 1.148 184 Y CB -0.320 37.768 38.460 -0.620 0.000 0.981 184 Y HN 0.023 nan 8.280 nan 0.000 0.507 185 L N 0.438 121.314 121.223 -0.579 0.000 2.362 185 L HA -0.111 4.229 4.340 -0.000 0.000 0.219 185 L C 1.939 178.640 176.870 -0.283 0.000 1.134 185 L CA 1.163 55.617 54.840 -0.643 0.000 0.807 185 L CB -0.668 41.094 42.059 -0.495 0.000 0.927 185 L HN 0.367 nan 8.230 nan 0.000 0.447 186 S N -0.462 115.122 115.700 -0.193 0.000 2.942 186 S HA 0.120 4.590 4.470 -0.000 0.000 0.244 186 S C 0.217 174.761 174.600 -0.094 0.000 1.011 186 S CA -0.476 57.669 58.200 -0.091 0.000 1.102 186 S CB -0.666 62.499 63.200 -0.059 0.000 0.812 186 S HN 0.592 nan 8.310 nan 0.000 0.486 187 E N 0.000 120.109 120.200 -0.151 0.000 2.725 187 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 187 E CA 0.000 56.325 56.400 -0.124 0.000 0.976 187 E CB 0.000 29.639 29.700 -0.103 0.000 0.812 187 E HN 0.000 nan 8.360 nan 0.000 0.440