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 3lg6_1_A DATA FIRST_RESID 3 DATA SEQUENCE TPNFELYGYF RSSCSGRLRI AFHLKSIPYT RHPVNLLKGE QHSDTYKSLN DATA SEQUENCE PTNTVPLLVV SNINNTVSPS SASFSIGQSL AALEYLEEAL PTNARPLLPP DATA SEQUENCE ISNPVARAHV RTICNIIACD VQPVTNLKIQ KKVKALDGDP TVWSRDLATQ DATA SEQUENCE GFGAVEKLLE LSAGRFCVGD EITLADVCLV PAVWAAERVG MDLARFPITK DATA SEQUENCE RVFEEMLKEE AVQKAHWQKQ EDTPEDLRA 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.714 174.700 0.024 0.000 1.109 3 T CA 0.000 62.120 62.100 0.033 0.000 1.349 3 T CB 0.000 68.886 68.868 0.029 0.000 0.612 4 P HA 0.310 nan 4.420 nan 0.000 0.271 4 P C 0.505 177.800 177.300 -0.009 0.000 1.218 4 P CA -0.302 62.815 63.100 0.028 0.000 0.780 4 P CB 0.811 32.538 31.700 0.045 0.000 0.901 5 N N 0.403 119.080 118.700 -0.037 0.000 2.166 5 N HA -0.069 4.645 4.740 -0.044 0.000 0.186 5 N C 0.045 175.272 175.510 -0.471 0.000 1.019 5 N CA 1.269 54.169 53.050 -0.250 0.000 0.856 5 N CB -0.335 38.008 38.487 -0.239 0.000 0.993 5 N HN 0.415 nan 8.380 nan 0.000 0.426 6 F N 0.222 120.241 119.950 0.115 0.000 2.547 6 F HA 0.376 4.878 4.527 -0.043 0.000 0.316 6 F C -0.464 175.362 175.800 0.045 0.000 1.121 6 F CA -0.943 57.123 58.000 0.110 0.000 0.911 6 F CB 1.823 40.938 39.000 0.191 0.000 1.179 6 F HN -0.239 nan 8.300 nan 0.000 0.443 7 E N 3.661 123.998 120.200 0.228 0.000 2.218 7 E HA 0.487 4.811 4.350 -0.044 0.000 0.263 7 E C -1.597 175.100 176.600 0.161 0.000 0.879 7 E CA -1.057 55.435 56.400 0.153 0.000 0.762 7 E CB 3.026 32.865 29.700 0.233 0.000 1.166 7 E HN 0.366 nan 8.360 nan 0.000 0.415 8 L N 3.555 124.817 121.223 0.066 0.000 2.265 8 L HA 0.321 4.634 4.340 -0.044 0.000 0.289 8 L C -1.548 175.324 176.870 0.004 0.000 1.033 8 L CA -0.543 54.345 54.840 0.079 0.000 0.814 8 L CB 0.138 42.204 42.059 0.012 0.000 1.203 8 L HN 0.442 nan 8.230 nan 0.000 0.423 9 Y N 4.620 124.975 120.300 0.092 0.000 2.477 9 Y HA 0.636 5.159 4.550 -0.044 0.000 0.349 9 Y C 0.939 176.859 175.900 0.034 0.000 0.977 9 Y CA 0.143 58.266 58.100 0.038 0.000 1.214 9 Y CB 0.989 39.392 38.460 -0.095 0.000 1.124 9 Y HN 0.713 nan 8.280 nan 0.000 0.521 10 G N 1.759 110.656 108.800 0.161 0.000 2.818 10 G HA2 0.495 4.429 3.960 -0.044 0.000 0.286 10 G HA3 0.495 4.429 3.960 -0.044 0.000 0.286 10 G C -2.461 172.589 174.900 0.251 0.000 1.364 10 G CA -0.769 44.438 45.100 0.177 0.000 0.938 10 G HN 0.322 nan 8.290 nan 0.000 0.490 11 Y N 0.315 120.670 120.300 0.092 0.000 2.492 11 Y HA 0.429 4.952 4.550 -0.045 0.000 0.346 11 Y C 1.014 176.981 175.900 0.111 0.000 0.997 11 Y CA -1.805 56.362 58.100 0.112 0.000 1.025 11 Y CB 1.638 40.118 38.460 0.033 0.000 1.263 11 Y HN 0.621 nan 8.280 nan 0.000 0.454 12 F N 2.637 122.335 119.950 -0.421 0.000 2.161 12 F HA -0.022 4.481 4.527 -0.040 0.000 0.300 12 F C 1.508 177.214 175.800 -0.158 0.000 1.089 12 F CA 1.626 59.489 58.000 -0.229 0.000 1.282 12 F CB -0.090 38.787 39.000 -0.206 0.000 1.010 12 F HN 0.476 nan 8.300 nan 0.000 0.485 13 R N 0.834 120.440 120.500 -1.490 0.000 2.427 13 R HA 0.187 4.501 4.340 -0.044 0.000 0.262 13 R C 0.368 176.456 176.300 -0.353 0.000 0.943 13 R CA 0.026 55.532 56.100 -0.989 0.000 1.081 13 R CB 0.098 29.571 30.300 -1.379 0.000 1.166 13 R HN 0.298 nan 8.270 nan 0.000 0.534 14 S N -0.176 115.468 115.700 -0.095 0.000 2.499 14 S HA 0.031 4.475 4.470 -0.044 0.000 0.275 14 S C 1.336 175.972 174.600 0.059 0.000 1.257 14 S CA -0.209 58.028 58.200 0.062 0.000 1.050 14 S CB 1.487 64.780 63.200 0.155 0.000 0.937 14 S HN 0.383 nan 8.310 nan 0.000 0.490 15 S N 3.953 119.683 115.700 0.051 0.000 2.387 15 S HA -0.109 4.335 4.470 -0.044 0.000 0.226 15 S C 1.977 176.625 174.600 0.079 0.000 1.026 15 S CA 1.075 59.327 58.200 0.086 0.000 0.972 15 S CB -1.175 62.057 63.200 0.054 0.000 0.814 15 S HN 0.818 nan 8.310 nan 0.000 0.477 16 C N 1.984 121.317 119.300 0.057 0.000 2.425 16 C HA 0.019 4.452 4.460 -0.044 0.000 0.277 16 C C 3.240 178.274 174.990 0.074 0.000 1.280 16 C CA 1.018 60.066 59.018 0.050 0.000 1.744 16 C CB -1.679 26.083 27.740 0.036 0.000 1.989 16 C HN 0.660 nan 8.230 nan 0.000 0.491 17 S N 0.827 116.586 115.700 0.099 0.000 2.383 17 S HA -0.052 4.392 4.470 -0.044 0.000 0.227 17 S C 2.135 176.825 174.600 0.151 0.000 1.026 17 S CA 1.439 59.712 58.200 0.123 0.000 0.981 17 S CB -0.695 62.592 63.200 0.145 0.000 0.818 17 S HN 0.759 nan 8.310 nan 0.000 0.472 18 G N 1.970 110.881 108.800 0.185 0.000 2.440 18 G HA2 -0.225 3.709 3.960 -0.044 0.000 0.218 18 G HA3 -0.225 3.709 3.960 -0.044 0.000 0.218 18 G C 1.481 176.491 174.900 0.182 0.000 1.154 18 G CA 0.559 45.824 45.100 0.274 0.000 0.767 18 G HN 0.411 nan 8.290 nan 0.000 0.552 19 R N -0.206 120.354 120.500 0.100 0.000 2.083 19 R HA 0.018 4.332 4.340 -0.044 0.000 0.237 19 R C 2.647 178.970 176.300 0.038 0.000 1.137 19 R CA 1.208 57.331 56.100 0.037 0.000 0.951 19 R CB -0.543 29.760 30.300 0.004 0.000 0.851 19 R HN 0.333 nan 8.270 nan 0.000 0.434 20 L N 0.215 121.474 121.223 0.059 0.000 2.017 20 L HA -0.163 4.151 4.340 -0.044 0.000 0.208 20 L C 2.638 179.589 176.870 0.136 0.000 1.073 20 L CA 1.414 56.295 54.840 0.069 0.000 0.745 20 L CB -0.418 41.706 42.059 0.108 0.000 0.894 20 L HN 0.151 nan 8.230 nan 0.000 0.432 21 R N 0.153 120.744 120.500 0.150 0.000 2.091 21 R HA -0.168 4.146 4.340 -0.044 0.000 0.238 21 R C 2.286 178.773 176.300 0.312 0.000 1.136 21 R CA 1.537 57.777 56.100 0.234 0.000 0.959 21 R CB -0.531 29.977 30.300 0.347 0.000 0.856 21 R HN 0.339 nan 8.270 nan 0.000 0.437 22 I N 0.558 121.265 120.570 0.228 0.000 2.179 22 I HA -0.274 3.870 4.170 -0.044 0.000 0.242 22 I C 2.653 178.821 176.117 0.085 0.000 1.088 22 I CA 1.329 62.736 61.300 0.178 0.000 1.357 22 I CB -0.450 37.605 38.000 0.092 0.000 1.051 22 I HN 0.215 nan 8.210 nan 0.000 0.409 23 A N 0.640 123.449 122.820 -0.019 0.000 1.902 23 A HA -0.192 4.102 4.320 -0.044 0.000 0.217 23 A C 2.099 179.550 177.584 -0.221 0.000 1.181 23 A CA 1.440 53.383 52.037 -0.157 0.000 0.623 23 A CB -0.944 17.894 19.000 -0.270 0.000 0.818 23 A HN 0.303 nan 8.150 nan 0.000 0.443 24 F N -0.213 119.595 119.950 -0.236 0.000 2.102 24 F HA -0.186 4.315 4.527 -0.044 0.000 0.298 24 F C 2.641 178.311 175.800 -0.216 0.000 1.105 24 F CA 1.883 59.691 58.000 -0.320 0.000 1.239 24 F CB -0.509 38.120 39.000 -0.618 0.000 0.991 24 F HN 0.328 nan 8.300 nan 0.000 0.474 25 H N -0.179 119.014 119.070 0.205 0.000 2.321 25 H HA -0.100 4.430 4.556 -0.044 0.000 0.300 25 H C 2.525 177.893 175.328 0.067 0.000 1.087 25 H CA 1.561 57.698 56.048 0.149 0.000 1.319 25 H CB -0.808 29.044 29.762 0.149 0.000 1.379 25 H HN 0.262 nan 8.280 nan 0.000 0.501 26 L N 0.519 121.814 121.223 0.120 0.000 2.079 26 L HA -0.199 4.114 4.340 -0.044 0.000 0.210 26 L C 1.901 178.767 176.870 -0.008 0.000 1.081 26 L CA 1.488 56.343 54.840 0.027 0.000 0.752 26 L CB -0.152 41.885 42.059 -0.035 0.000 0.896 26 L HN 0.189 nan 8.230 nan 0.000 0.433 27 K N -0.960 119.419 120.400 -0.036 0.000 2.358 27 K HA 0.154 4.448 4.320 -0.044 0.000 0.197 27 K C 0.506 177.100 176.600 -0.011 0.000 1.025 27 K CA 0.097 56.349 56.287 -0.059 0.000 1.104 27 K CB 0.618 33.031 32.500 -0.144 0.000 0.855 27 K HN 0.043 nan 8.250 nan 0.000 0.531 28 S N 1.168 116.890 115.700 0.037 0.000 3.631 28 S HA -0.167 4.277 4.470 -0.044 0.000 0.366 28 S C -0.019 174.634 174.600 0.089 0.000 0.993 28 S CA 0.487 58.731 58.200 0.073 0.000 1.167 28 S CB -1.590 61.648 63.200 0.063 0.000 0.909 28 S HN 0.329 nan 8.310 nan 0.000 0.478 29 I N 1.616 122.257 120.570 0.119 0.000 2.321 29 I HA 0.323 4.467 4.170 -0.044 0.000 0.291 29 I C -2.124 174.177 176.117 0.305 0.000 0.998 29 I CA -2.455 58.961 61.300 0.194 0.000 1.227 29 I CB 1.164 39.239 38.000 0.124 0.000 1.368 29 I HN -0.070 nan 8.210 nan 0.000 0.466 30 P HA 0.135 nan 4.420 nan 0.000 0.271 30 P C -1.420 176.025 177.300 0.240 0.000 1.216 30 P CA 0.210 63.415 63.100 0.175 0.000 0.776 30 P CB 0.289 32.059 31.700 0.118 0.000 0.881 31 Y N -1.705 118.503 120.300 -0.154 0.000 2.625 31 Y HA 0.701 5.225 4.550 -0.043 0.000 0.338 31 Y C -1.023 174.735 175.900 -0.236 0.000 1.123 31 Y CA -1.130 56.819 58.100 -0.253 0.000 1.046 31 Y CB 0.739 38.732 38.460 -0.779 0.000 1.299 31 Y HN 0.094 nan 8.280 nan 0.000 0.464 32 T N 2.769 117.185 114.554 -0.229 0.000 2.795 32 T HA 0.514 4.838 4.350 -0.044 0.000 0.282 32 T C -0.635 173.776 174.700 -0.482 0.000 0.980 32 T CA -0.833 61.030 62.100 -0.396 0.000 1.012 32 T CB 0.583 69.284 68.868 -0.278 0.000 0.936 32 T HN 0.541 nan 8.240 nan 0.000 0.457 33 R N 2.701 122.850 120.500 -0.585 0.000 2.255 33 R HA 0.400 4.714 4.340 -0.044 0.000 0.326 33 R C -0.416 175.558 176.300 -0.544 0.000 0.986 33 R CA -0.720 55.136 56.100 -0.407 0.000 0.847 33 R CB 0.714 30.853 30.300 -0.269 0.000 1.111 33 R HN 0.625 nan 8.270 nan 0.000 0.452 34 H N 3.549 122.461 119.070 -0.264 0.000 2.762 34 H HA 0.253 4.783 4.556 -0.044 0.000 0.310 34 H C -2.371 172.896 175.328 -0.102 0.000 1.004 34 H CA -2.386 53.509 56.048 -0.256 0.000 1.267 34 H CB 1.636 31.040 29.762 -0.596 0.000 1.437 34 H HN 0.337 nan 8.280 nan 0.000 0.498 35 P HA 0.095 nan 4.420 nan 0.000 0.280 35 P C -0.318 177.101 177.300 0.198 0.000 1.244 35 P CA -0.449 62.751 63.100 0.165 0.000 0.784 35 P CB 1.309 33.106 31.700 0.162 0.000 0.913 36 V N 3.531 123.561 119.914 0.193 0.000 2.409 36 V HA 0.264 4.358 4.120 -0.044 0.000 0.290 36 V C 0.226 176.414 176.094 0.157 0.000 1.017 36 V CA -0.699 61.667 62.300 0.111 0.000 0.841 36 V CB 1.361 33.125 31.823 -0.099 0.000 1.003 36 V HN 0.499 nan 8.190 nan 0.000 0.426 37 N N 4.552 123.347 118.700 0.159 0.000 2.421 37 N HA 0.210 4.924 4.740 -0.044 0.000 0.260 37 N C 0.878 176.270 175.510 -0.197 0.000 1.173 37 N CA 0.044 53.161 53.050 0.111 0.000 0.960 37 N CB 0.987 39.594 38.487 0.200 0.000 1.273 37 N HN 0.694 nan 8.380 nan 0.000 0.497 38 L N 3.123 123.938 121.223 -0.681 0.000 2.275 38 L HA -0.086 4.228 4.340 -0.044 0.000 0.215 38 L C 2.008 178.663 176.870 -0.359 0.000 1.119 38 L CA 0.675 55.173 54.840 -0.571 0.000 0.790 38 L CB 0.003 41.600 42.059 -0.770 0.000 0.919 38 L HN 0.551 nan 8.230 nan 0.000 0.443 39 L N -0.441 120.601 121.223 -0.303 0.000 2.240 39 L HA -0.115 4.199 4.340 -0.044 0.000 0.211 39 L C 1.985 178.846 176.870 -0.015 0.000 1.106 39 L CA 1.061 55.855 54.840 -0.076 0.000 0.793 39 L CB -0.203 41.896 42.059 0.067 0.000 0.927 39 L HN 0.285 nan 8.230 nan 0.000 0.446 40 K N -0.209 120.187 120.400 -0.007 0.000 2.374 40 K HA 0.170 4.464 4.320 -0.044 0.000 0.196 40 K C 1.016 177.630 176.600 0.022 0.000 1.023 40 K CA 0.618 56.922 56.287 0.028 0.000 1.103 40 K CB 0.646 33.181 32.500 0.058 0.000 0.848 40 K HN 0.288 nan 8.250 nan 0.000 0.528 41 G N 2.612 111.396 108.800 -0.026 0.000 2.221 41 G HA2 -0.297 3.637 3.960 -0.044 0.000 0.265 41 G HA3 -0.297 3.637 3.960 -0.044 0.000 0.265 41 G C 0.434 175.303 174.900 -0.052 0.000 1.041 41 G CA 0.469 45.549 45.100 -0.034 0.000 0.807 41 G HN 0.449 nan 8.290 nan 0.000 0.502 42 E N -0.259 119.929 120.200 -0.021 0.000 2.333 42 E HA -0.165 4.159 4.350 -0.044 0.000 0.198 42 E C 2.528 179.201 176.600 0.123 0.000 1.007 42 E CA 1.071 57.524 56.400 0.088 0.000 0.845 42 E CB -0.012 29.789 29.700 0.169 0.000 0.766 42 E HN 0.818 nan 8.360 nan 0.000 0.507 43 Q N 0.386 120.120 119.800 -0.110 0.000 2.437 43 Q HA -0.176 4.138 4.340 -0.044 0.000 0.210 43 Q C 0.742 176.677 176.000 -0.110 0.000 0.972 43 Q CA 1.261 56.977 55.803 -0.144 0.000 0.903 43 Q CB -0.128 28.437 28.738 -0.287 0.000 0.967 43 Q HN 0.487 nan 8.270 nan 0.000 0.486 44 H N 1.090 120.216 119.070 0.093 0.000 2.551 44 H HA 0.197 4.727 4.556 -0.044 0.000 0.271 44 H C 0.704 176.065 175.328 0.055 0.000 0.984 44 H CA 0.506 56.588 56.048 0.057 0.000 1.164 44 H CB 0.271 30.049 29.762 0.027 0.000 1.437 44 H HN 0.357 nan 8.280 nan 0.000 0.550 45 S N 0.695 116.489 115.700 0.157 0.000 2.593 45 S HA -0.008 4.436 4.470 -0.044 0.000 0.269 45 S C 0.949 175.544 174.600 -0.008 0.000 1.334 45 S CA -0.555 57.677 58.200 0.053 0.000 1.015 45 S CB 1.366 64.559 63.200 -0.011 0.000 0.912 45 S HN 0.005 nan 8.310 nan 0.000 0.541 46 D N 1.680 122.053 120.400 -0.046 0.000 2.149 46 D HA -0.075 4.539 4.640 -0.044 0.000 0.198 46 D C 1.914 178.138 176.300 -0.126 0.000 0.990 46 D CA 1.790 55.754 54.000 -0.061 0.000 0.839 46 D CB -0.964 39.805 40.800 -0.051 0.000 0.948 46 D HN 0.734 nan 8.370 nan 0.000 0.460 47 T N 0.042 114.435 114.554 -0.268 0.000 2.788 47 T HA -0.177 4.146 4.350 -0.044 0.000 0.268 47 T C 1.212 175.709 174.700 -0.338 0.000 1.044 47 T CA 0.908 62.781 62.100 -0.378 0.000 1.139 47 T CB -0.315 68.196 68.868 -0.596 0.000 0.867 47 T HN 0.240 nan 8.240 nan 0.000 0.454 48 Y N 1.468 121.748 120.300 -0.033 0.000 2.470 48 Y HA 0.363 4.887 4.550 -0.042 0.000 0.284 48 Y C 2.146 177.995 175.900 -0.084 0.000 1.188 48 Y CA -0.674 57.372 58.100 -0.090 0.000 1.269 48 Y CB -1.415 36.987 38.460 -0.098 0.000 1.094 48 Y HN 0.198 nan 8.280 nan 0.000 0.518 49 K N 0.780 121.201 120.400 0.035 0.000 1.987 49 K HA -0.240 4.053 4.320 -0.044 0.000 0.216 49 K C 2.283 178.888 176.600 0.008 0.000 1.051 49 K CA 2.196 58.497 56.287 0.022 0.000 0.942 49 K CB -1.472 31.027 32.500 -0.001 0.000 0.722 49 K HN 0.465 nan 8.250 nan 0.000 0.444 50 S N 0.401 116.098 115.700 -0.006 0.000 2.507 50 S HA 0.056 4.500 4.470 -0.044 0.000 0.235 50 S C 1.043 175.626 174.600 -0.027 0.000 0.988 50 S CA 0.510 58.703 58.200 -0.012 0.000 0.944 50 S CB -0.541 62.652 63.200 -0.011 0.000 0.762 50 S HN 0.378 nan 8.310 nan 0.000 0.526 51 L N 2.894 124.087 121.223 -0.050 0.000 2.382 51 L HA 0.314 4.628 4.340 -0.044 0.000 0.259 51 L C 0.900 177.722 176.870 -0.080 0.000 1.291 51 L CA -0.032 54.745 54.840 -0.104 0.000 1.176 51 L CB -1.450 40.464 42.059 -0.242 0.000 1.373 51 L HN 0.461 nan 8.230 nan 0.000 0.426 52 N N 1.942 120.615 118.700 -0.045 0.000 2.515 52 N HA 0.478 5.192 4.740 -0.044 0.000 0.279 52 N C -1.340 174.151 175.510 -0.032 0.000 1.164 52 N CA -1.380 51.653 53.050 -0.029 0.000 0.982 52 N CB -0.050 38.431 38.487 -0.010 0.000 1.170 52 N HN 0.162 nan 8.380 nan 0.000 0.474 53 P HA -0.297 nan 4.420 nan 0.000 0.253 53 P C 1.540 178.837 177.300 -0.006 0.000 0.953 53 P CA 3.054 66.146 63.100 -0.014 0.000 1.112 53 P CB -0.285 31.401 31.700 -0.023 0.000 0.750 54 T N -3.319 111.235 114.554 -0.001 0.000 3.087 54 T HA 0.373 4.697 4.350 -0.044 0.000 0.237 54 T C 0.781 175.492 174.700 0.019 0.000 0.990 54 T CA 1.588 63.697 62.100 0.016 0.000 1.160 54 T CB -0.468 68.417 68.868 0.029 0.000 0.923 54 T HN 0.784 nan 8.240 nan 0.000 0.442 55 N N 1.192 119.893 118.700 0.002 0.000 4.410 55 N HA 0.494 5.208 4.740 -0.044 0.000 0.154 55 N C -0.401 175.080 175.510 -0.048 0.000 1.371 55 N CA 0.079 53.115 53.050 -0.023 0.000 0.935 55 N CB -0.597 37.909 38.487 0.032 0.000 1.726 55 N HN 0.794 nan 8.380 nan 0.000 0.817 56 T N -1.555 112.960 114.554 -0.066 0.000 2.888 56 T HA 0.846 5.170 4.350 -0.044 0.000 0.284 56 T C -0.602 174.059 174.700 -0.065 0.000 1.017 56 T CA -0.737 61.330 62.100 -0.054 0.000 1.022 56 T CB 1.668 70.517 68.868 -0.031 0.000 1.013 56 T HN 0.932 nan 8.240 nan 0.000 0.465 57 V N 4.463 124.350 119.914 -0.045 0.000 2.577 57 V HA 0.560 4.654 4.120 -0.044 0.000 0.303 57 V C -2.125 173.980 176.094 0.018 0.000 1.042 57 V CA -1.707 60.584 62.300 -0.014 0.000 0.872 57 V CB 1.783 33.587 31.823 -0.032 0.000 0.998 57 V HN 0.943 nan 8.190 nan 0.000 0.423 58 P HA 0.449 nan 4.420 nan 0.000 0.276 58 P C -1.257 176.075 177.300 0.053 0.000 1.244 58 P CA -0.480 62.663 63.100 0.071 0.000 0.801 58 P CB 1.811 33.563 31.700 0.087 0.000 1.006 59 L N 2.181 123.458 121.223 0.089 0.000 2.376 59 L HA 0.437 4.751 4.340 -0.044 0.000 0.275 59 L C -1.254 175.706 176.870 0.150 0.000 0.987 59 L CA -0.953 53.923 54.840 0.059 0.000 0.828 59 L CB 1.439 43.467 42.059 -0.050 0.000 1.249 59 L HN 0.161 nan 8.230 nan 0.000 0.409 60 L N 6.435 127.707 121.223 0.082 0.000 2.257 60 L HA 0.586 4.900 4.340 -0.044 0.000 0.290 60 L C -0.933 175.947 176.870 0.017 0.000 1.044 60 L CA -0.064 54.840 54.840 0.106 0.000 0.810 60 L CB 1.387 43.502 42.059 0.094 0.000 1.193 60 L HN 0.428 nan 8.230 nan 0.000 0.425 61 V N 6.186 126.162 119.914 0.104 0.000 2.394 61 V HA 0.458 4.552 4.120 -0.044 0.000 0.282 61 V C -0.203 175.873 176.094 -0.030 0.000 1.031 61 V CA -0.678 61.625 62.300 0.004 0.000 0.881 61 V CB 1.616 33.513 31.823 0.122 0.000 0.982 61 V HN 0.489 nan 8.190 nan 0.000 0.451 62 V N 4.515 124.289 119.914 -0.234 0.000 2.384 62 V HA 0.583 4.677 4.120 -0.044 0.000 0.287 62 V C 0.143 176.154 176.094 -0.140 0.000 1.020 62 V CA -0.024 62.119 62.300 -0.261 0.000 0.850 62 V CB 1.673 33.228 31.823 -0.447 0.000 0.987 62 V HN 0.956 nan 8.190 nan 0.000 0.436 63 S N 3.102 118.716 115.700 -0.143 0.000 2.715 63 S HA 0.546 4.990 4.470 -0.044 0.000 0.307 63 S C 0.124 174.696 174.600 -0.047 0.000 1.119 63 S CA -0.810 57.362 58.200 -0.046 0.000 0.937 63 S CB 1.336 64.523 63.200 -0.022 0.000 1.150 63 S HN 0.858 nan 8.310 nan 0.000 0.521 64 N N 0.169 118.868 118.700 -0.002 0.000 2.740 64 N HA -0.173 4.541 4.740 -0.044 0.000 0.248 64 N C -0.718 174.806 175.510 0.024 0.000 1.062 64 N CA 1.004 54.057 53.050 0.006 0.000 0.704 64 N CB -1.822 36.659 38.487 -0.010 0.000 0.968 64 N HN 0.589 nan 8.380 nan 0.000 0.547 65 I N -3.767 116.836 120.570 0.055 0.000 2.957 65 I HA 0.506 4.650 4.170 -0.044 0.000 0.310 65 I C 0.400 176.555 176.117 0.063 0.000 1.063 65 I CA -1.472 59.877 61.300 0.083 0.000 1.033 65 I CB 1.013 39.114 38.000 0.169 0.000 1.230 65 I HN -0.082 nan 8.210 nan 0.000 0.447 66 N N 2.817 121.547 118.700 0.050 0.000 2.401 66 N HA 0.157 4.871 4.740 -0.044 0.000 0.255 66 N C -0.894 174.615 175.510 -0.001 0.000 1.110 66 N CA 0.116 53.180 53.050 0.023 0.000 0.949 66 N CB 0.052 38.548 38.487 0.015 0.000 1.110 66 N HN 0.685 nan 8.380 nan 0.000 0.490 67 N N 2.386 121.077 118.700 -0.016 0.000 2.469 67 N HA 0.048 4.762 4.740 -0.044 0.000 0.239 67 N C 0.455 175.915 175.510 -0.083 0.000 1.053 67 N CA -0.130 52.872 53.050 -0.081 0.000 0.937 67 N CB 0.540 39.005 38.487 -0.036 0.000 1.163 67 N HN 0.643 nan 8.380 nan 0.000 0.509 68 T N -0.445 114.043 114.554 -0.110 0.000 3.113 68 T HA 0.022 4.346 4.350 -0.044 0.000 0.256 68 T C 1.563 176.216 174.700 -0.079 0.000 1.131 68 T CA 0.367 62.421 62.100 -0.076 0.000 1.074 68 T CB 0.108 68.936 68.868 -0.066 0.000 0.944 68 T HN 0.127 nan 8.240 nan 0.000 0.516 69 V N 0.713 120.559 119.914 -0.112 0.000 2.492 69 V HA 0.176 4.270 4.120 -0.044 0.000 0.241 69 V C 1.197 177.260 176.094 -0.051 0.000 1.041 69 V CA 0.730 62.979 62.300 -0.086 0.000 1.057 69 V CB -0.021 31.733 31.823 -0.115 0.000 0.711 69 V HN 0.411 nan 8.190 nan 0.000 0.468 70 S N 0.884 116.556 115.700 -0.047 0.000 2.269 70 S HA 0.352 4.796 4.470 -0.044 0.000 0.194 70 S C -2.023 172.570 174.600 -0.012 0.000 1.547 70 S CA -0.754 57.435 58.200 -0.017 0.000 1.186 70 S CB 1.297 64.498 63.200 0.002 0.000 1.069 70 S HN 0.292 nan 8.310 nan 0.000 0.473 71 P HA -0.072 nan 4.420 nan 0.000 0.225 71 P C 1.340 178.641 177.300 0.002 0.000 1.148 71 P CA 0.694 63.789 63.100 -0.008 0.000 0.779 71 P CB -0.046 31.649 31.700 -0.009 0.000 0.780 72 S N -2.498 113.205 115.700 0.005 0.000 2.603 72 S HA 0.091 4.534 4.470 -0.044 0.000 0.220 72 S C 0.840 175.449 174.600 0.015 0.000 0.967 72 S CA -0.146 58.060 58.200 0.009 0.000 0.920 72 S CB -0.715 62.490 63.200 0.008 0.000 0.773 72 S HN 0.099 nan 8.310 nan 0.000 0.529 73 S N -0.186 115.526 115.700 0.020 0.000 2.513 73 S HA 0.745 5.189 4.470 -0.044 0.000 0.299 73 S C 0.168 174.792 174.600 0.041 0.000 1.087 73 S CA -0.282 57.937 58.200 0.033 0.000 1.012 73 S CB 1.672 64.897 63.200 0.042 0.000 1.044 73 S HN 0.430 nan 8.310 nan 0.000 0.485 74 A N 2.797 125.644 122.820 0.046 0.000 2.379 74 A HA 0.598 4.892 4.320 -0.044 0.000 0.236 74 A C 0.492 178.124 177.584 0.081 0.000 1.272 74 A CA -0.227 51.842 52.037 0.053 0.000 0.886 74 A CB -0.270 18.753 19.000 0.037 0.000 0.962 74 A HN 0.619 nan 8.150 nan 0.000 0.504 75 S N -1.022 114.741 115.700 0.105 0.000 2.595 75 S HA 0.821 5.265 4.470 -0.044 0.000 0.281 75 S C -0.894 173.858 174.600 0.253 0.000 1.117 75 S CA -0.528 57.753 58.200 0.135 0.000 0.873 75 S CB 1.595 64.834 63.200 0.065 0.000 1.108 75 S HN 0.667 nan 8.310 nan 0.000 0.477 76 F N -0.283 119.648 119.950 -0.031 0.000 2.685 76 F HA 0.872 5.373 4.527 -0.044 0.000 0.315 76 F C -0.662 175.113 175.800 -0.042 0.000 1.126 76 F CA -0.948 57.028 58.000 -0.041 0.000 0.950 76 F CB 1.159 40.125 39.000 -0.056 0.000 1.360 76 F HN 0.519 nan 8.300 nan 0.000 0.469 77 S N 1.338 116.917 115.700 -0.202 0.000 2.542 77 S HA 0.815 5.259 4.470 -0.044 0.000 0.293 77 S C -1.211 173.259 174.600 -0.217 0.000 1.089 77 S CA -0.726 57.303 58.200 -0.283 0.000 0.961 77 S CB 1.817 64.942 63.200 -0.126 0.000 1.062 77 S HN 0.728 nan 8.310 nan 0.000 0.483 78 I N 2.015 122.444 120.570 -0.234 0.000 2.389 78 I HA 0.480 4.624 4.170 -0.044 0.000 0.288 78 I C 0.917 177.006 176.117 -0.047 0.000 0.999 78 I CA -0.866 60.366 61.300 -0.113 0.000 1.129 78 I CB 1.896 39.808 38.000 -0.147 0.000 1.288 78 I HN 0.991 nan 8.210 nan 0.000 0.444 79 G N 5.062 113.852 108.800 -0.017 0.000 3.233 79 G HA2 0.143 4.077 3.960 -0.044 0.000 0.234 79 G HA3 0.143 4.077 3.960 -0.044 0.000 0.234 79 G C 0.338 175.240 174.900 0.003 0.000 1.137 79 G CA 0.037 45.132 45.100 -0.009 0.000 0.763 79 G HN 0.444 nan 8.290 nan 0.000 0.549 80 Q N 0.584 120.389 119.800 0.009 0.000 2.325 80 Q HA 0.253 4.567 4.340 -0.044 0.000 0.270 80 Q C 0.934 176.942 176.000 0.014 0.000 1.020 80 Q CA -0.256 55.554 55.803 0.012 0.000 0.785 80 Q CB 1.902 30.649 28.738 0.016 0.000 1.259 80 Q HN 0.292 nan 8.270 nan 0.000 0.452 81 S N 2.210 117.917 115.700 0.012 0.000 2.402 81 S HA -0.083 4.361 4.470 -0.044 0.000 0.229 81 S C 1.706 176.307 174.600 0.003 0.000 1.021 81 S CA 0.637 58.843 58.200 0.011 0.000 0.974 81 S CB -0.082 63.125 63.200 0.012 0.000 0.800 81 S HN 0.609 nan 8.310 nan 0.000 0.484 82 L N 1.407 122.629 121.223 -0.001 0.000 2.017 82 L HA -0.069 4.245 4.340 -0.044 0.000 0.208 82 L C 3.238 180.117 176.870 0.014 0.000 1.073 82 L CA 1.351 56.188 54.840 -0.005 0.000 0.745 82 L CB -1.006 41.047 42.059 -0.011 0.000 0.894 82 L HN 0.478 nan 8.230 nan 0.000 0.432 83 A N 0.018 122.856 122.820 0.030 0.000 1.933 83 A HA -0.171 4.123 4.320 -0.044 0.000 0.218 83 A C 2.506 180.146 177.584 0.095 0.000 1.175 83 A CA 1.782 53.857 52.037 0.063 0.000 0.628 83 A CB -0.589 18.449 19.000 0.064 0.000 0.814 83 A HN 0.429 nan 8.150 nan 0.000 0.444 84 A N -0.267 122.589 122.820 0.061 0.000 1.898 84 A HA 0.035 4.329 4.320 -0.044 0.000 0.216 84 A C 2.152 179.770 177.584 0.057 0.000 1.181 84 A CA 1.328 53.407 52.037 0.070 0.000 0.620 84 A CB -0.567 18.450 19.000 0.029 0.000 0.819 84 A HN 0.463 nan 8.150 nan 0.000 0.442 85 L N -0.355 120.863 121.223 -0.008 0.000 2.012 85 L HA -0.213 4.101 4.340 -0.044 0.000 0.210 85 L C 2.650 179.496 176.870 -0.040 0.000 1.073 85 L CA 1.590 56.390 54.840 -0.066 0.000 0.748 85 L CB -0.682 41.335 42.059 -0.070 0.000 0.891 85 L HN 0.413 nan 8.230 nan 0.000 0.431 86 E N -0.582 119.624 120.200 0.010 0.000 2.110 86 E HA -0.264 4.060 4.350 -0.044 0.000 0.193 86 E C 2.026 178.657 176.600 0.051 0.000 0.988 86 E CA 1.398 57.809 56.400 0.018 0.000 0.804 86 E CB -0.313 29.408 29.700 0.035 0.000 0.745 86 E HN 0.524 nan 8.360 nan 0.000 0.458 87 Y N 1.825 122.129 120.300 0.006 0.000 2.181 87 Y HA -0.198 4.325 4.550 -0.045 0.000 0.288 87 Y C 2.193 178.107 175.900 0.024 0.000 1.146 87 Y CA 1.350 59.484 58.100 0.057 0.000 1.164 87 Y CB -0.310 38.233 38.460 0.139 0.000 0.982 87 Y HN -0.079 nan 8.280 nan 0.000 0.515 88 L N -0.027 121.172 121.223 -0.038 0.000 2.042 88 L HA -0.235 4.079 4.340 -0.044 0.000 0.210 88 L C 2.476 179.216 176.870 -0.217 0.000 1.076 88 L CA 1.557 56.268 54.840 -0.215 0.000 0.749 88 L CB -0.671 41.174 42.059 -0.356 0.000 0.893 88 L HN 0.254 nan 8.230 nan 0.000 0.432 89 E N 0.420 120.524 120.200 -0.160 0.000 2.085 89 E HA -0.217 4.107 4.350 -0.044 0.000 0.194 89 E C 1.988 178.510 176.600 -0.130 0.000 0.994 89 E CA 1.382 57.705 56.400 -0.128 0.000 0.801 89 E CB -0.122 29.523 29.700 -0.091 0.000 0.743 89 E HN 0.631 nan 8.360 nan 0.000 0.453 90 E N 0.111 120.216 120.200 -0.158 0.000 2.250 90 E HA 0.101 4.425 4.350 -0.044 0.000 0.192 90 E C 1.808 178.289 176.600 -0.197 0.000 0.986 90 E CA 0.560 56.874 56.400 -0.143 0.000 0.849 90 E CB 0.157 29.799 29.700 -0.096 0.000 0.797 90 E HN 0.141 nan 8.360 nan 0.000 0.482 91 A N 0.761 123.366 122.820 -0.357 0.000 2.123 91 A HA 0.083 4.377 4.320 -0.044 0.000 0.214 91 A C 1.238 178.733 177.584 -0.148 0.000 1.152 91 A CA 0.463 52.289 52.037 -0.353 0.000 0.728 91 A CB 0.113 18.642 19.000 -0.784 0.000 0.814 91 A HN 0.097 nan 8.150 nan 0.000 0.464 92 L N 0.247 121.393 121.223 -0.128 0.000 2.783 92 L HA 0.255 4.568 4.340 -0.044 0.000 0.265 92 L C -1.802 175.032 176.870 -0.061 0.000 1.398 92 L CA -1.034 53.771 54.840 -0.058 0.000 0.802 92 L CB 1.534 43.563 42.059 -0.051 0.000 1.126 92 L HN 0.070 nan 8.230 nan 0.000 0.529 93 P HA -0.134 nan 4.420 nan 0.000 0.222 93 P C 1.172 178.451 177.300 -0.035 0.000 1.147 93 P CA 1.199 64.270 63.100 -0.048 0.000 0.790 93 P CB 0.040 31.716 31.700 -0.040 0.000 0.780 94 T N -4.947 109.593 114.554 -0.024 0.000 3.122 94 T HA 0.043 4.367 4.350 -0.044 0.000 0.250 94 T C 0.823 175.514 174.700 -0.016 0.000 1.067 94 T CA -0.569 61.521 62.100 -0.016 0.000 0.966 94 T CB -0.855 68.009 68.868 -0.007 0.000 1.002 94 T HN -0.017 nan 8.240 nan 0.000 0.542 95 N N 1.172 119.857 118.700 -0.025 0.000 2.353 95 N HA 0.029 4.743 4.740 -0.044 0.000 0.248 95 N C 1.505 177.000 175.510 -0.026 0.000 1.240 95 N CA 0.585 53.619 53.050 -0.027 0.000 0.862 95 N CB 0.923 39.380 38.487 -0.050 0.000 1.086 95 N HN 0.360 nan 8.380 nan 0.000 0.453 96 A N 4.544 127.353 122.820 -0.017 0.000 2.070 96 A HA -0.119 4.175 4.320 -0.044 0.000 0.220 96 A C 1.371 178.941 177.584 -0.025 0.000 1.159 96 A CA 1.089 53.117 52.037 -0.015 0.000 0.656 96 A CB 0.008 19.006 19.000 -0.005 0.000 0.800 96 A HN 0.749 nan 8.150 nan 0.000 0.453 97 R N 0.589 121.067 120.500 -0.038 0.000 2.402 97 R HA 0.265 4.578 4.340 -0.044 0.000 0.290 97 R C -3.043 173.217 176.300 -0.066 0.000 1.321 97 R CA -2.116 53.954 56.100 -0.051 0.000 1.283 97 R CB 1.133 31.399 30.300 -0.057 0.000 1.111 97 R HN 0.156 nan 8.270 nan 0.000 0.578 98 P HA 0.065 nan 4.420 nan 0.000 0.275 98 P C 0.046 177.302 177.300 -0.073 0.000 1.228 98 P CA -0.093 62.968 63.100 -0.065 0.000 0.786 98 P CB 1.179 32.850 31.700 -0.049 0.000 0.927 99 L N 1.408 122.582 121.223 -0.082 0.000 2.808 99 L HA 0.296 4.610 4.340 -0.044 0.000 0.246 99 L C 0.497 177.327 176.870 -0.067 0.000 1.153 99 L CA 0.103 54.890 54.840 -0.087 0.000 0.956 99 L CB 0.008 42.003 42.059 -0.106 0.000 1.270 99 L HN 0.254 nan 8.230 nan 0.000 0.528 100 L N -0.260 120.931 121.223 -0.054 0.000 2.354 100 L HA 0.528 4.842 4.340 -0.044 0.000 0.269 100 L C -2.197 174.657 176.870 -0.027 0.000 1.005 100 L CA -1.952 52.867 54.840 -0.036 0.000 0.819 100 L CB 1.637 43.676 42.059 -0.033 0.000 1.311 100 L HN -0.217 nan 8.230 nan 0.000 0.423 101 P HA 0.069 nan 4.420 nan 0.000 0.269 101 P C -2.509 174.784 177.300 -0.011 0.000 1.211 101 P CA -0.697 62.398 63.100 -0.008 0.000 0.781 101 P CB -0.375 31.326 31.700 0.002 0.000 0.877 102 P HA 0.050 nan 4.420 nan 0.000 0.272 102 P C 0.790 178.084 177.300 -0.009 0.000 1.240 102 P CA -0.184 62.909 63.100 -0.012 0.000 0.791 102 P CB 0.580 32.274 31.700 -0.010 0.000 0.978 103 I N 1.899 122.462 120.570 -0.011 0.000 2.567 103 I HA -0.219 3.924 4.170 -0.044 0.000 0.257 103 I C 1.931 178.044 176.117 -0.006 0.000 1.184 103 I CA 1.735 63.030 61.300 -0.009 0.000 1.451 103 I CB -0.756 37.238 38.000 -0.010 0.000 1.089 103 I HN 0.358 nan 8.210 nan 0.000 0.441 104 S N -0.350 115.346 115.700 -0.006 0.000 2.607 104 S HA 0.007 4.451 4.470 -0.044 0.000 0.224 104 S C 1.082 175.679 174.600 -0.004 0.000 0.969 104 S CA 0.167 58.364 58.200 -0.005 0.000 0.927 104 S CB -0.644 62.553 63.200 -0.005 0.000 0.772 104 S HN 0.516 nan 8.310 nan 0.000 0.533 105 N N 1.995 120.693 118.700 -0.004 0.000 2.886 105 N HA 0.346 5.060 4.740 -0.044 0.000 0.285 105 N C -2.107 173.404 175.510 0.001 0.000 1.706 105 N CA -2.263 50.786 53.050 -0.002 0.000 0.904 105 N CB 1.283 39.769 38.487 -0.003 0.000 1.224 105 N HN 0.104 nan 8.380 nan 0.000 0.488 106 P HA -0.098 nan 4.420 nan 0.000 0.218 106 P C 1.416 178.723 177.300 0.011 0.000 1.149 106 P CA 0.592 63.694 63.100 0.004 0.000 0.817 106 P CB 0.697 32.399 31.700 0.002 0.000 0.785 107 V N 0.955 120.875 119.914 0.009 0.000 2.343 107 V HA -0.229 3.865 4.120 -0.044 0.000 0.247 107 V C 2.796 178.908 176.094 0.031 0.000 1.051 107 V CA 2.326 64.635 62.300 0.015 0.000 1.036 107 V CB -1.625 30.199 31.823 0.001 0.000 0.654 107 V HN 0.124 nan 8.190 nan 0.000 0.451 108 A N -0.232 122.599 122.820 0.019 0.000 1.968 108 A HA -0.150 4.144 4.320 -0.044 0.000 0.217 108 A C 2.340 179.959 177.584 0.060 0.000 1.169 108 A CA 1.337 53.396 52.037 0.035 0.000 0.638 108 A CB -0.396 18.610 19.000 0.011 0.000 0.812 108 A HN 0.513 nan 8.150 nan 0.000 0.446 109 R N -0.196 120.324 120.500 0.033 0.000 2.081 109 R HA -0.079 4.235 4.340 -0.044 0.000 0.235 109 R C 2.466 178.782 176.300 0.027 0.000 1.131 109 R CA 1.260 57.373 56.100 0.021 0.000 0.960 109 R CB -0.522 29.782 30.300 0.006 0.000 0.856 109 R HN 0.483 nan 8.270 nan 0.000 0.436 110 A N 0.503 123.344 122.820 0.034 0.000 1.908 110 A HA -0.266 4.028 4.320 -0.044 0.000 0.218 110 A C 1.923 179.535 177.584 0.046 0.000 1.181 110 A CA 1.924 53.980 52.037 0.032 0.000 0.627 110 A CB -0.738 18.282 19.000 0.033 0.000 0.818 110 A HN 0.399 nan 8.150 nan 0.000 0.445 111 H N -0.664 118.395 119.070 -0.018 0.000 2.321 111 H HA -0.073 4.459 4.556 -0.039 0.000 0.300 111 H C 1.973 177.287 175.328 -0.024 0.000 1.087 111 H CA 1.956 57.992 56.048 -0.019 0.000 1.319 111 H CB -0.154 29.601 29.762 -0.012 0.000 1.379 111 H HN 0.144 nan 8.280 nan 0.000 0.501 112 V N 0.773 120.725 119.914 0.064 0.000 2.287 112 V HA -0.288 3.806 4.120 -0.044 0.000 0.248 112 V C 2.476 178.533 176.094 -0.062 0.000 1.053 112 V CA 2.267 64.564 62.300 -0.005 0.000 1.027 112 V CB -0.420 31.410 31.823 0.011 0.000 0.646 112 V HN 0.442 nan 8.190 nan 0.000 0.447 113 R N -0.403 120.069 120.500 -0.047 0.000 2.096 113 R HA -0.142 4.172 4.340 -0.044 0.000 0.235 113 R C 2.354 178.600 176.300 -0.089 0.000 1.127 113 R CA 1.868 57.933 56.100 -0.059 0.000 0.968 113 R CB -0.709 29.569 30.300 -0.038 0.000 0.861 113 R HN 0.544 nan 8.270 nan 0.000 0.440 114 T N 1.454 115.938 114.554 -0.117 0.000 2.708 114 T HA -0.098 4.226 4.350 -0.044 0.000 0.266 114 T C 1.942 176.532 174.700 -0.183 0.000 1.037 114 T CA 1.187 63.198 62.100 -0.149 0.000 1.146 114 T CB -0.164 68.594 68.868 -0.185 0.000 0.865 114 T HN 0.141 nan 8.240 nan 0.000 0.435 115 I N 0.984 121.419 120.570 -0.225 0.000 2.127 115 I HA -0.234 3.910 4.170 -0.044 0.000 0.241 115 I C 2.743 178.753 176.117 -0.177 0.000 1.075 115 I CA 1.017 62.188 61.300 -0.213 0.000 1.334 115 I CB -0.601 37.282 38.000 -0.196 0.000 1.040 115 I HN 0.322 nan 8.210 nan 0.000 0.405 116 C N 0.643 119.861 119.300 -0.137 0.000 2.401 116 C HA -0.194 4.239 4.460 -0.044 0.000 0.276 116 C C 2.532 177.453 174.990 -0.115 0.000 1.233 116 C CA 1.422 60.370 59.018 -0.116 0.000 1.753 116 C CB -1.802 25.887 27.740 -0.085 0.000 2.029 116 C HN 0.553 nan 8.230 nan 0.000 0.478 117 N N 0.565 119.200 118.700 -0.108 0.000 2.188 117 N HA -0.027 4.687 4.740 -0.044 0.000 0.184 117 N C 1.558 177.000 175.510 -0.114 0.000 1.018 117 N CA 0.978 53.971 53.050 -0.094 0.000 0.858 117 N CB -0.158 38.281 38.487 -0.080 0.000 0.989 117 N HN 0.510 nan 8.380 nan 0.000 0.426 118 I N 1.051 121.532 120.570 -0.148 0.000 2.226 118 I HA -0.258 3.886 4.170 -0.044 0.000 0.245 118 I C 1.975 177.975 176.117 -0.195 0.000 1.100 118 I CA 1.172 62.368 61.300 -0.172 0.000 1.374 118 I CB -0.149 37.722 38.000 -0.215 0.000 1.057 118 I HN 0.122 nan 8.210 nan 0.000 0.413 119 I N 0.517 120.954 120.570 -0.220 0.000 2.202 119 I HA -0.228 3.916 4.170 -0.044 0.000 0.242 119 I C 2.653 178.690 176.117 -0.133 0.000 1.091 119 I CA 1.403 62.569 61.300 -0.224 0.000 1.368 119 I CB -0.390 37.469 38.000 -0.236 0.000 1.058 119 I HN 0.140 nan 8.210 nan 0.000 0.410 120 A N -0.787 121.969 122.820 -0.106 0.000 2.016 120 A HA -0.115 4.179 4.320 -0.044 0.000 0.217 120 A C 2.210 179.762 177.584 -0.054 0.000 1.162 120 A CA 1.253 53.250 52.037 -0.068 0.000 0.662 120 A CB -0.687 18.278 19.000 -0.058 0.000 0.812 120 A HN 0.549 nan 8.150 nan 0.000 0.450 121 C N -1.439 117.823 119.300 -0.064 0.000 2.464 121 C HA 0.165 4.599 4.460 -0.044 0.000 0.348 121 C C 1.640 176.599 174.990 -0.051 0.000 1.367 121 C CA 0.427 59.416 59.018 -0.049 0.000 2.012 121 C CB -0.385 27.326 27.740 -0.049 0.000 2.434 121 C HN 0.548 nan 8.230 nan 0.000 0.536 122 D N 0.482 120.837 120.400 -0.076 0.000 2.367 122 D HA 0.113 4.727 4.640 -0.044 0.000 0.207 122 D C 1.722 177.976 176.300 -0.076 0.000 1.034 122 D CA 0.697 54.651 54.000 -0.077 0.000 0.861 122 D CB 0.406 41.148 40.800 -0.096 0.000 0.943 122 D HN 0.312 nan 8.370 nan 0.000 0.515 123 V N -0.078 119.789 119.914 -0.078 0.000 3.134 123 V HA -0.024 4.070 4.120 -0.044 0.000 0.222 123 V C 2.069 178.157 176.094 -0.011 0.000 1.247 123 V CA 0.022 62.289 62.300 -0.056 0.000 1.281 123 V CB -0.111 31.654 31.823 -0.096 0.000 1.169 123 V HN -0.039 nan 8.190 nan 0.000 0.512 124 Q N 0.747 120.534 119.800 -0.021 0.000 2.061 124 Q HA -0.186 4.128 4.340 -0.044 0.000 0.204 124 Q C -0.238 175.777 176.000 0.024 0.000 0.984 124 Q CA 2.568 58.373 55.803 0.003 0.000 0.846 124 Q CB -1.337 27.395 28.738 -0.010 0.000 0.902 124 Q HN 0.449 nan 8.270 nan 0.000 0.421 125 P HA -0.094 nan 4.420 nan 0.000 0.220 125 P C 1.249 178.595 177.300 0.077 0.000 1.148 125 P CA 1.514 64.636 63.100 0.035 0.000 0.803 125 P CB -0.159 31.554 31.700 0.022 0.000 0.782 126 V N -4.410 115.564 119.914 0.100 0.000 3.647 126 V HA 0.147 4.240 4.120 -0.044 0.000 0.279 126 V C 1.342 177.636 176.094 0.334 0.000 1.314 126 V CA 1.350 63.776 62.300 0.210 0.000 1.125 126 V CB -1.266 30.642 31.823 0.142 0.000 0.907 126 V HN 0.173 nan 8.190 nan 0.000 0.434 127 T N -1.668 113.004 114.554 0.197 0.000 3.170 127 T HA 0.250 4.574 4.350 -0.044 0.000 0.288 127 T C 0.534 175.297 174.700 0.105 0.000 0.992 127 T CA 0.055 62.274 62.100 0.199 0.000 0.909 127 T CB -0.470 68.481 68.868 0.139 0.000 1.133 127 T HN 0.621 nan 8.240 nan 0.000 0.530 128 N N 1.225 119.968 118.700 0.072 0.000 2.366 128 N HA 0.241 4.955 4.740 -0.044 0.000 0.277 128 N C 1.059 176.572 175.510 0.005 0.000 1.275 128 N CA -0.996 52.071 53.050 0.028 0.000 0.964 128 N CB 0.219 38.718 38.487 0.020 0.000 1.167 128 N HN 0.038 nan 8.380 nan 0.000 0.568 129 L N -0.539 120.675 121.223 -0.014 0.000 2.093 129 L HA 0.020 4.334 4.340 -0.044 0.000 0.208 129 L C 2.289 179.134 176.870 -0.041 0.000 1.085 129 L CA 1.754 56.575 54.840 -0.032 0.000 0.755 129 L CB -0.849 41.183 42.059 -0.045 0.000 0.904 129 L HN 0.818 nan 8.230 nan 0.000 0.435 130 K N -0.510 119.870 120.400 -0.032 0.000 2.032 130 K HA -0.189 4.105 4.320 -0.044 0.000 0.209 130 K C 1.932 178.496 176.600 -0.061 0.000 1.048 130 K CA 1.917 58.182 56.287 -0.035 0.000 0.927 130 K CB -0.097 32.392 32.500 -0.018 0.000 0.712 130 K HN 0.295 nan 8.250 nan 0.000 0.441 131 I N 1.704 122.242 120.570 -0.054 0.000 2.353 131 I HA -0.191 3.953 4.170 -0.044 0.000 0.248 131 I C 2.320 178.294 176.117 -0.237 0.000 1.119 131 I CA 1.317 62.553 61.300 -0.108 0.000 1.417 131 I CB -1.339 36.665 38.000 0.006 0.000 1.078 131 I HN 0.343 nan 8.210 nan 0.000 0.421 132 Q N 0.834 120.536 119.800 -0.163 0.000 2.096 132 Q HA -0.232 4.082 4.340 -0.044 0.000 0.204 132 Q C 2.205 178.095 176.000 -0.184 0.000 0.982 132 Q CA 1.608 57.295 55.803 -0.193 0.000 0.850 132 Q CB -0.146 28.541 28.738 -0.084 0.000 0.901 132 Q HN 0.510 nan 8.270 nan 0.000 0.422 133 K N 0.720 121.043 120.400 -0.128 0.000 2.057 133 K HA -0.122 4.172 4.320 -0.044 0.000 0.207 133 K C 2.019 178.537 176.600 -0.135 0.000 1.049 133 K CA 1.048 57.272 56.287 -0.105 0.000 0.931 133 K CB 0.006 32.465 32.500 -0.068 0.000 0.714 133 K HN 0.084 nan 8.250 nan 0.000 0.440 134 K N 0.533 120.834 120.400 -0.165 0.000 2.097 134 K HA -0.107 4.187 4.320 -0.044 0.000 0.206 134 K C 2.052 178.498 176.600 -0.256 0.000 1.049 134 K CA 1.179 57.357 56.287 -0.182 0.000 0.933 134 K CB -0.067 32.327 32.500 -0.177 0.000 0.717 134 K HN -0.044 nan 8.250 nan 0.000 0.442 135 V N 1.632 121.307 119.914 -0.398 0.000 2.358 135 V HA -0.216 3.878 4.120 -0.044 0.000 0.246 135 V C 2.254 178.196 176.094 -0.253 0.000 1.047 135 V CA 1.563 63.575 62.300 -0.480 0.000 1.035 135 V CB -0.361 30.962 31.823 -0.833 0.000 0.658 135 V HN 0.216 nan 8.190 nan 0.000 0.452 136 K N 1.615 121.900 120.400 -0.193 0.000 2.103 136 K HA -0.129 4.165 4.320 -0.044 0.000 0.207 136 K C 1.978 178.526 176.600 -0.087 0.000 1.048 136 K CA 1.948 58.168 56.287 -0.110 0.000 0.930 136 K CB -0.840 31.610 32.500 -0.084 0.000 0.716 136 K HN 0.400 nan 8.250 nan 0.000 0.444 137 A N 0.219 122.982 122.820 -0.094 0.000 2.067 137 A HA -0.012 4.282 4.320 -0.044 0.000 0.219 137 A C 2.004 179.550 177.584 -0.064 0.000 1.158 137 A CA 1.142 53.137 52.037 -0.070 0.000 0.661 137 A CB -0.479 18.480 19.000 -0.068 0.000 0.801 137 A HN 0.324 nan 8.150 nan 0.000 0.452 138 L N -1.321 119.852 121.223 -0.083 0.000 2.552 138 L HA -0.013 4.301 4.340 -0.044 0.000 0.227 138 L C 0.824 177.671 176.870 -0.039 0.000 1.146 138 L CA 0.728 55.532 54.840 -0.061 0.000 0.858 138 L CB -0.199 41.815 42.059 -0.074 0.000 0.969 138 L HN 0.460 nan 8.230 nan 0.000 0.451 139 D N -0.369 120.005 120.400 -0.043 0.000 3.091 139 D HA -0.121 4.493 4.640 -0.044 0.000 0.216 139 D C 0.538 176.830 176.300 -0.014 0.000 1.129 139 D CA 0.825 54.811 54.000 -0.024 0.000 0.913 139 D CB -0.914 39.879 40.800 -0.012 0.000 1.101 139 D HN 0.369 nan 8.370 nan 0.000 0.426 140 G N -0.259 108.525 108.800 -0.027 0.000 2.547 140 G HA2 0.407 4.341 3.960 -0.044 0.000 0.291 140 G HA3 0.407 4.341 3.960 -0.044 0.000 0.291 140 G C -0.585 174.315 174.900 -0.001 0.000 1.211 140 G CA -0.082 45.019 45.100 0.001 0.000 0.950 140 G HN 0.196 nan 8.290 nan 0.000 0.504 141 D N 0.306 120.731 120.400 0.041 0.000 2.396 141 D HA 0.244 4.858 4.640 -0.044 0.000 0.225 141 D C -1.126 175.214 176.300 0.066 0.000 1.121 141 D CA -2.150 51.876 54.000 0.043 0.000 0.853 141 D CB 1.875 42.710 40.800 0.058 0.000 1.043 141 D HN 0.007 nan 8.370 nan 0.000 0.500 142 P HA -0.116 nan 4.420 nan 0.000 0.218 142 P C 1.137 178.501 177.300 0.107 0.000 1.149 142 P CA 0.878 63.975 63.100 -0.005 0.000 0.817 142 P CB 0.328 31.986 31.700 -0.070 0.000 0.785 143 T N 0.078 114.681 114.554 0.081 0.000 2.777 143 T HA -0.058 4.266 4.350 -0.044 0.000 0.266 143 T C 2.038 176.805 174.700 0.113 0.000 1.040 143 T CA 1.160 63.310 62.100 0.083 0.000 1.141 143 T CB -0.922 67.976 68.868 0.050 0.000 0.868 143 T HN -0.096 nan 8.240 nan 0.000 0.444 144 V N 1.187 121.173 119.914 0.120 0.000 2.307 144 V HA -0.141 3.953 4.120 -0.044 0.000 0.245 144 V C 2.150 178.341 176.094 0.161 0.000 1.045 144 V CA 1.356 63.725 62.300 0.116 0.000 1.024 144 V CB -0.738 31.143 31.823 0.097 0.000 0.651 144 V HN 0.665 nan 8.190 nan 0.000 0.449 145 W N 1.387 122.691 121.300 0.007 0.000 2.302 145 W HA -0.269 4.394 4.660 0.004 0.000 0.320 145 W C 2.409 178.933 176.519 0.008 0.000 1.241 145 W CA 2.525 59.874 57.345 0.007 0.000 1.264 145 W CB -0.754 28.709 29.460 0.004 0.000 1.154 145 W HN 0.330 nan 8.180 nan 0.000 0.483 146 S N 0.385 116.305 115.700 0.366 0.000 2.383 146 S HA -0.173 4.271 4.470 -0.044 0.000 0.227 146 S C 1.905 176.553 174.600 0.079 0.000 1.026 146 S CA 1.446 59.783 58.200 0.229 0.000 0.981 146 S CB -0.481 62.850 63.200 0.219 0.000 0.818 146 S HN 0.309 nan 8.310 nan 0.000 0.472 147 R N 1.313 121.857 120.500 0.072 0.000 2.091 147 R HA -0.143 4.170 4.340 -0.044 0.000 0.238 147 R C 1.425 177.737 176.300 0.021 0.000 1.136 147 R CA 1.806 57.931 56.100 0.041 0.000 0.959 147 R CB -0.302 30.022 30.300 0.040 0.000 0.856 147 R HN 0.246 nan 8.270 nan 0.000 0.437 148 D N 0.473 120.869 120.400 -0.007 0.000 2.123 148 D HA -0.170 4.444 4.640 -0.044 0.000 0.196 148 D C 1.960 178.220 176.300 -0.068 0.000 0.992 148 D CA 1.189 55.163 54.000 -0.042 0.000 0.833 148 D CB -0.128 40.619 40.800 -0.088 0.000 0.954 148 D HN 0.286 nan 8.370 nan 0.000 0.455 149 L N 0.397 121.546 121.223 -0.124 0.000 2.109 149 L HA -0.049 4.264 4.340 -0.044 0.000 0.207 149 L C 2.475 179.322 176.870 -0.039 0.000 1.086 149 L CA 0.928 55.686 54.840 -0.137 0.000 0.760 149 L CB -0.280 41.642 42.059 -0.228 0.000 0.910 149 L HN -0.040 nan 8.230 nan 0.000 0.437 150 A N -0.551 122.281 122.820 0.020 0.000 1.930 150 A HA -0.164 4.130 4.320 -0.044 0.000 0.217 150 A C 2.342 180.019 177.584 0.155 0.000 1.175 150 A CA 2.092 54.197 52.037 0.115 0.000 0.627 150 A CB -0.805 18.269 19.000 0.125 0.000 0.815 150 A HN 0.359 nan 8.150 nan 0.000 0.443 151 T N -0.423 114.194 114.554 0.105 0.000 2.746 151 T HA -0.203 4.121 4.350 -0.044 0.000 0.267 151 T C 2.075 176.873 174.700 0.162 0.000 1.039 151 T CA 1.678 63.895 62.100 0.194 0.000 1.142 151 T CB -0.232 68.750 68.868 0.189 0.000 0.866 151 T HN 0.651 nan 8.240 nan 0.000 0.444 152 Q N 0.287 120.128 119.800 0.068 0.000 2.079 152 Q HA -0.073 4.241 4.340 -0.044 0.000 0.200 152 Q C 2.587 178.570 176.000 -0.029 0.000 0.974 152 Q CA 1.589 57.407 55.803 0.025 0.000 0.840 152 Q CB -0.476 28.247 28.738 -0.025 0.000 0.898 152 Q HN 0.575 nan 8.270 nan 0.000 0.430 153 G N -0.358 108.401 108.800 -0.069 0.000 2.418 153 G HA2 -0.239 3.695 3.960 -0.044 0.000 0.217 153 G HA3 -0.239 3.695 3.960 -0.044 0.000 0.217 153 G C 1.020 175.728 174.900 -0.319 0.000 1.158 153 G CA 0.482 45.474 45.100 -0.180 0.000 0.771 153 G HN 0.339 nan 8.290 nan 0.000 0.545 154 F N 1.677 121.387 119.950 -0.399 0.000 2.216 154 F HA 0.057 4.550 4.527 -0.058 0.000 0.300 154 F C 2.850 178.275 175.800 -0.626 0.000 1.085 154 F CA 0.952 58.517 58.000 -0.724 0.000 1.326 154 F CB -0.355 37.845 39.000 -1.332 0.000 1.027 154 F HN 0.189 nan 8.300 nan 0.000 0.497 155 G N -0.416 108.303 108.800 -0.135 0.000 2.440 155 G HA2 -0.248 3.685 3.960 -0.044 0.000 0.218 155 G HA3 -0.248 3.685 3.960 -0.044 0.000 0.218 155 G C 1.882 176.805 174.900 0.039 0.000 1.154 155 G CA 0.864 46.059 45.100 0.158 0.000 0.767 155 G HN 0.450 nan 8.290 nan 0.000 0.552 156 A N -0.044 122.743 122.820 -0.054 0.000 1.930 156 A HA 0.161 4.455 4.320 -0.044 0.000 0.217 156 A C 2.595 180.111 177.584 -0.114 0.000 1.175 156 A CA 1.629 53.620 52.037 -0.077 0.000 0.627 156 A CB -0.513 18.425 19.000 -0.103 0.000 0.815 156 A HN 0.240 nan 8.150 nan 0.000 0.443 157 V N 0.100 119.894 119.914 -0.200 0.000 2.295 157 V HA -0.256 3.838 4.120 -0.044 0.000 0.246 157 V C 2.604 178.648 176.094 -0.083 0.000 1.049 157 V CA 2.465 64.637 62.300 -0.213 0.000 1.024 157 V CB -0.680 30.909 31.823 -0.390 0.000 0.648 157 V HN 0.738 nan 8.190 nan 0.000 0.447 158 E N 0.616 120.804 120.200 -0.019 0.000 2.077 158 E HA -0.234 4.090 4.350 -0.044 0.000 0.193 158 E C 2.141 178.790 176.600 0.080 0.000 0.989 158 E CA 1.586 58.044 56.400 0.096 0.000 0.800 158 E CB -0.250 29.600 29.700 0.249 0.000 0.746 158 E HN 0.531 nan 8.360 nan 0.000 0.452 159 K N -0.210 120.224 120.400 0.057 0.000 2.103 159 K HA -0.112 4.182 4.320 -0.044 0.000 0.207 159 K C 2.145 178.780 176.600 0.058 0.000 1.048 159 K CA 1.392 57.710 56.287 0.052 0.000 0.930 159 K CB -0.161 32.360 32.500 0.035 0.000 0.716 159 K HN 0.217 nan 8.250 nan 0.000 0.444 160 L N 0.638 121.880 121.223 0.031 0.000 2.109 160 L HA -0.130 4.184 4.340 -0.044 0.000 0.207 160 L C 2.193 179.175 176.870 0.186 0.000 1.086 160 L CA 0.873 55.754 54.840 0.069 0.000 0.760 160 L CB -0.366 41.601 42.059 -0.153 0.000 0.910 160 L HN 0.200 nan 8.230 nan 0.000 0.437 161 L N -0.414 120.873 121.223 0.106 0.000 2.201 161 L HA -0.185 4.129 4.340 -0.044 0.000 0.212 161 L C 2.315 179.248 176.870 0.105 0.000 1.105 161 L CA 1.086 55.998 54.840 0.121 0.000 0.775 161 L CB -0.525 41.588 42.059 0.089 0.000 0.913 161 L HN 0.323 nan 8.230 nan 0.000 0.440 162 E N 0.298 120.552 120.200 0.090 0.000 2.204 162 E HA -0.191 4.133 4.350 -0.044 0.000 0.195 162 E C 2.253 178.883 176.600 0.051 0.000 0.990 162 E CA 0.955 57.394 56.400 0.066 0.000 0.821 162 E CB 0.003 29.738 29.700 0.059 0.000 0.750 162 E HN 0.508 nan 8.360 nan 0.000 0.477 163 L N -0.163 121.100 121.223 0.067 0.000 2.249 163 L HA -0.020 4.294 4.340 -0.044 0.000 0.207 163 L C 2.265 179.104 176.870 -0.051 0.000 1.090 163 L CA 1.039 55.883 54.840 0.006 0.000 0.802 163 L CB 0.021 42.082 42.059 0.004 0.000 0.947 163 L HN 0.157 nan 8.230 nan 0.000 0.453 164 S N -1.261 114.438 115.700 -0.002 0.000 2.554 164 S HA 0.302 4.746 4.470 -0.044 0.000 0.227 164 S C 0.910 175.526 174.600 0.027 0.000 1.050 164 S CA -0.025 58.148 58.200 -0.046 0.000 0.927 164 S CB 0.226 63.382 63.200 -0.074 0.000 0.859 164 S HN 0.106 nan 8.310 nan 0.000 0.494 165 A N 1.401 124.256 122.820 0.058 0.000 2.440 165 A HA 0.712 5.006 4.320 -0.044 0.000 0.251 165 A C 0.918 178.519 177.584 0.028 0.000 1.089 165 A CA 0.127 52.200 52.037 0.060 0.000 0.779 165 A CB 0.071 19.111 19.000 0.067 0.000 1.022 165 A HN 0.563 nan 8.150 nan 0.000 0.492 166 G N 0.425 109.238 108.800 0.021 0.000 3.345 166 G HA2 0.229 4.162 3.960 -0.044 0.000 0.202 166 G HA3 0.229 4.162 3.960 -0.044 0.000 0.202 166 G C 1.131 175.980 174.900 -0.085 0.000 1.740 166 G CA 0.180 45.269 45.100 -0.018 0.000 0.806 166 G HN 0.688 nan 8.290 nan 0.000 0.718 167 R N -1.261 119.139 120.500 -0.167 0.000 2.105 167 R HA 0.034 4.347 4.340 -0.044 0.000 0.239 167 R C 0.184 176.047 176.300 -0.728 0.000 1.135 167 R CA 1.122 56.949 56.100 -0.455 0.000 0.967 167 R CB -0.209 29.767 30.300 -0.540 0.000 0.861 167 R HN 0.276 nan 8.270 nan 0.000 0.442 168 F N -3.140 116.825 119.950 0.024 0.000 2.712 168 F HA 0.221 4.720 4.527 -0.046 0.000 0.367 168 F C 1.461 177.282 175.800 0.034 0.000 1.132 168 F CA -1.235 56.781 58.000 0.026 0.000 1.066 168 F CB 0.078 39.088 39.000 0.016 0.000 1.416 168 F HN -0.233 nan 8.300 nan 0.000 0.515 169 C N 0.194 119.651 119.300 0.261 0.000 2.401 169 C HA 0.008 4.442 4.460 -0.044 0.000 0.276 169 C C 0.735 175.814 174.990 0.148 0.000 1.233 169 C CA 0.524 59.636 59.018 0.156 0.000 1.753 169 C CB -0.649 27.157 27.740 0.110 0.000 2.029 169 C HN 0.308 nan 8.230 nan 0.000 0.478 170 V N -0.019 119.986 119.914 0.151 0.000 2.398 170 V HA 0.628 4.722 4.120 -0.044 0.000 0.282 170 V C 0.571 176.729 176.094 0.105 0.000 1.014 170 V CA 0.498 62.872 62.300 0.123 0.000 0.838 170 V CB 0.451 32.351 31.823 0.129 0.000 1.018 170 V HN 0.753 nan 8.190 nan 0.000 0.432 171 G N 4.704 113.553 108.800 0.081 0.000 2.539 171 G HA2 -0.206 3.728 3.960 -0.044 0.000 0.256 171 G HA3 -0.206 3.728 3.960 -0.044 0.000 0.256 171 G C 0.030 175.005 174.900 0.125 0.000 1.233 171 G CA 0.428 45.572 45.100 0.074 0.000 0.936 171 G HN 0.580 nan 8.290 nan 0.000 0.571 172 D N 1.840 122.325 120.400 0.142 0.000 2.462 172 D HA 0.286 4.900 4.640 -0.044 0.000 0.221 172 D C 0.562 177.086 176.300 0.372 0.000 1.173 172 D CA 0.415 54.536 54.000 0.202 0.000 0.831 172 D CB 0.558 41.417 40.800 0.099 0.000 1.001 172 D HN 0.523 nan 8.370 nan 0.000 0.499 173 E N 0.264 120.634 120.200 0.283 0.000 2.238 173 E HA 0.413 4.737 4.350 -0.044 0.000 0.267 173 E C -0.070 176.478 176.600 -0.086 0.000 0.887 173 E CA -0.782 55.680 56.400 0.103 0.000 0.769 173 E CB 2.643 32.359 29.700 0.028 0.000 1.187 173 E HN -0.022 nan 8.360 nan 0.000 0.416 174 I N 2.462 122.758 120.570 -0.456 0.000 2.618 174 I HA 0.040 4.184 4.170 -0.044 0.000 0.284 174 I C 0.737 176.721 176.117 -0.221 0.000 1.146 174 I CA 0.490 61.469 61.300 -0.534 0.000 1.425 174 I CB 0.210 37.816 38.000 -0.656 0.000 1.383 174 I HN 0.552 nan 8.210 nan 0.000 0.562 175 T N 2.584 117.052 114.554 -0.143 0.000 2.858 175 T HA 0.455 4.779 4.350 -0.044 0.000 0.285 175 T C 0.945 175.595 174.700 -0.084 0.000 1.052 175 T CA -0.943 61.107 62.100 -0.084 0.000 1.009 175 T CB 1.262 70.111 68.868 -0.032 0.000 1.241 175 T HN 0.421 nan 8.240 nan 0.000 0.542 176 L N 0.487 121.667 121.223 -0.072 0.000 2.187 176 L HA -0.055 4.259 4.340 -0.044 0.000 0.213 176 L C 3.129 179.960 176.870 -0.065 0.000 1.100 176 L CA 1.563 56.360 54.840 -0.073 0.000 0.765 176 L CB -0.954 41.065 42.059 -0.066 0.000 0.904 176 L HN 0.948 nan 8.230 nan 0.000 0.437 177 A N 0.004 122.794 122.820 -0.051 0.000 1.902 177 A HA -0.233 4.061 4.320 -0.044 0.000 0.217 177 A C 1.951 179.511 177.584 -0.039 0.000 1.181 177 A CA 1.929 53.937 52.037 -0.049 0.000 0.623 177 A CB -0.425 18.559 19.000 -0.028 0.000 0.818 177 A HN 0.418 nan 8.150 nan 0.000 0.443 178 D N -0.254 120.130 120.400 -0.026 0.000 2.144 178 D HA -0.084 4.530 4.640 -0.044 0.000 0.200 178 D C 2.015 178.286 176.300 -0.049 0.000 0.978 178 D CA 1.416 55.410 54.000 -0.011 0.000 0.833 178 D CB -0.217 40.569 40.800 -0.023 0.000 0.961 178 D HN 0.268 nan 8.370 nan 0.000 0.470 179 V N 1.079 120.950 119.914 -0.072 0.000 2.427 179 V HA -0.226 3.868 4.120 -0.044 0.000 0.248 179 V C 2.679 178.724 176.094 -0.081 0.000 1.051 179 V CA 1.163 63.416 62.300 -0.078 0.000 1.048 179 V CB -0.404 31.372 31.823 -0.080 0.000 0.666 179 V HN 0.296 nan 8.190 nan 0.000 0.456 180 C N -0.815 118.437 119.300 -0.079 0.000 2.457 180 C HA -0.014 4.420 4.460 -0.044 0.000 0.278 180 C C 2.597 177.528 174.990 -0.099 0.000 1.309 180 C CA 0.482 59.448 59.018 -0.087 0.000 1.735 180 C CB -0.826 26.857 27.740 -0.095 0.000 1.992 180 C HN 0.570 nan 8.230 nan 0.000 0.493 181 L N 0.992 122.165 121.223 -0.083 0.000 2.017 181 L HA -0.109 4.205 4.340 -0.044 0.000 0.208 181 L C 2.533 179.374 176.870 -0.048 0.000 1.073 181 L CA 1.913 56.726 54.840 -0.045 0.000 0.745 181 L CB -0.659 41.412 42.059 0.021 0.000 0.894 181 L HN 0.188 nan 8.230 nan 0.000 0.432 182 V N 0.272 120.114 119.914 -0.121 0.000 2.255 182 V HA -0.207 3.887 4.120 -0.044 0.000 0.247 182 V C -0.265 175.404 176.094 -0.709 0.000 1.051 182 V CA 2.379 64.483 62.300 -0.328 0.000 1.018 182 V CB -1.834 29.725 31.823 -0.439 0.000 0.641 182 V HN 0.383 nan 8.190 nan 0.000 0.445 183 P HA 0.017 nan 4.420 nan 0.000 0.225 183 P C 1.462 178.737 177.300 -0.041 0.000 1.156 183 P CA 1.411 64.381 63.100 -0.217 0.000 0.787 183 P CB -0.058 31.650 31.700 0.015 0.000 0.802 184 A N -0.458 122.332 122.820 -0.050 0.000 1.929 184 A HA -0.100 4.194 4.320 -0.044 0.000 0.216 184 A C 2.242 179.910 177.584 0.140 0.000 1.176 184 A CA 1.422 53.503 52.037 0.074 0.000 0.628 184 A CB -1.586 17.446 19.000 0.054 0.000 0.816 184 A HN 0.009 nan 8.150 nan 0.000 0.444 185 V N -1.399 118.508 119.914 -0.012 0.000 2.307 185 V HA -0.249 3.845 4.120 -0.044 0.000 0.245 185 V C 2.420 178.400 176.094 -0.189 0.000 1.045 185 V CA 1.587 63.695 62.300 -0.320 0.000 1.024 185 V CB -0.973 30.364 31.823 -0.809 0.000 0.651 185 V HN 0.761 nan 8.190 nan 0.000 0.449 186 W N 0.352 121.583 121.300 -0.115 0.000 2.318 186 W HA -0.196 4.439 4.660 -0.042 0.000 0.313 186 W C 2.728 179.102 176.519 -0.241 0.000 1.221 186 W CA 1.656 58.917 57.345 -0.141 0.000 1.266 186 W CB -1.507 27.854 29.460 -0.165 0.000 1.150 186 W HN 0.323 nan 8.180 nan 0.000 0.496 187 A N 0.143 122.996 122.820 0.054 0.000 1.969 187 A HA 0.071 4.365 4.320 -0.044 0.000 0.218 187 A C 2.239 179.802 177.584 -0.035 0.000 1.169 187 A CA 2.428 54.447 52.037 -0.030 0.000 0.635 187 A CB -0.936 18.068 19.000 0.006 0.000 0.810 187 A HN 0.131 nan 8.150 nan 0.000 0.445 188 A N -0.294 122.499 122.820 -0.044 0.000 1.897 188 A HA -0.086 4.208 4.320 -0.044 0.000 0.215 188 A C 1.907 179.425 177.584 -0.110 0.000 1.181 188 A CA 1.409 53.389 52.037 -0.095 0.000 0.620 188 A CB -0.417 18.410 19.000 -0.289 0.000 0.821 188 A HN 0.584 nan 8.150 nan 0.000 0.443 189 E N -0.691 119.441 120.200 -0.114 0.000 2.150 189 E HA -0.177 4.146 4.350 -0.044 0.000 0.193 189 E C 2.223 178.807 176.600 -0.028 0.000 0.985 189 E CA 0.835 57.197 56.400 -0.062 0.000 0.814 189 E CB -0.144 29.547 29.700 -0.015 0.000 0.752 189 E HN 0.581 nan 8.360 nan 0.000 0.466 190 R N 1.133 121.600 120.500 -0.055 0.000 2.120 190 R HA -0.111 4.203 4.340 -0.044 0.000 0.234 190 R C 1.844 178.125 176.300 -0.032 0.000 1.123 190 R CA 1.469 57.527 56.100 -0.071 0.000 0.975 190 R CB 0.069 30.270 30.300 -0.166 0.000 0.866 190 R HN 0.164 nan 8.270 nan 0.000 0.446 191 V N -3.088 116.812 119.914 -0.022 0.000 3.342 191 V HA 0.448 4.542 4.120 -0.044 0.000 0.322 191 V C 0.765 176.863 176.094 0.007 0.000 1.370 191 V CA 0.283 62.585 62.300 0.004 0.000 1.170 191 V CB 0.196 32.034 31.823 0.024 0.000 1.101 191 V HN 0.393 nan 8.190 nan 0.000 0.442 192 G N 0.221 109.020 108.800 -0.002 0.000 2.141 192 G HA2 -0.296 3.637 3.960 -0.044 0.000 0.231 192 G HA3 -0.296 3.637 3.960 -0.044 0.000 0.231 192 G C 0.040 174.937 174.900 -0.006 0.000 0.984 192 G CA 0.286 45.387 45.100 0.003 0.000 0.660 192 G HN 0.632 nan 8.290 nan 0.000 0.525 193 M N 1.330 120.915 119.600 -0.025 0.000 2.239 193 M HA 0.333 4.787 4.480 -0.044 0.000 0.348 193 M C -0.192 176.086 176.300 -0.037 0.000 1.239 193 M CA 0.037 55.319 55.300 -0.029 0.000 1.114 193 M CB 0.430 32.982 32.600 -0.080 0.000 1.641 193 M HN 0.133 nan 8.290 nan 0.000 0.453 194 D N 4.717 125.112 120.400 -0.008 0.000 2.411 194 D HA 0.101 4.715 4.640 -0.044 0.000 0.225 194 D C 0.590 176.876 176.300 -0.022 0.000 1.156 194 D CA -0.316 53.665 54.000 -0.031 0.000 0.874 194 D CB 0.688 41.457 40.800 -0.052 0.000 1.034 194 D HN 0.642 nan 8.370 nan 0.000 0.502 195 L N 4.651 125.853 121.223 -0.036 0.000 2.191 195 L HA 0.012 4.326 4.340 -0.044 0.000 0.212 195 L C 1.967 178.850 176.870 0.021 0.000 1.103 195 L CA 1.857 56.691 54.840 -0.009 0.000 0.769 195 L CB -0.555 41.432 42.059 -0.120 0.000 0.908 195 L HN 0.501 nan 8.230 nan 0.000 0.438 196 A N -0.542 122.258 122.820 -0.033 0.000 2.070 196 A HA -0.168 4.125 4.320 -0.044 0.000 0.220 196 A C 2.228 179.722 177.584 -0.151 0.000 1.159 196 A CA 1.143 53.150 52.037 -0.051 0.000 0.656 196 A CB -0.574 18.403 19.000 -0.038 0.000 0.800 196 A HN 0.519 nan 8.150 nan 0.000 0.453 197 R N -1.467 118.834 120.500 -0.331 0.000 2.237 197 R HA -0.059 4.255 4.340 -0.044 0.000 0.219 197 R C -0.620 175.212 176.300 -0.780 0.000 1.080 197 R CA 0.642 56.359 56.100 -0.637 0.000 0.995 197 R CB -0.243 29.470 30.300 -0.977 0.000 0.875 197 R HN 0.550 nan 8.270 nan 0.000 0.462 198 F N 1.007 120.951 119.950 -0.009 0.000 2.449 198 F HA 0.309 4.806 4.527 -0.050 0.000 0.344 198 F C -1.577 174.241 175.800 0.031 0.000 1.180 198 F CA -2.853 55.162 58.000 0.025 0.000 1.209 198 F CB 1.326 40.358 39.000 0.054 0.000 1.440 198 F HN -0.196 nan 8.300 nan 0.000 0.526 199 P HA -0.144 nan 4.420 nan 0.000 0.218 199 P C 1.594 178.959 177.300 0.108 0.000 1.149 199 P CA 1.531 64.682 63.100 0.085 0.000 0.817 199 P CB 0.639 32.365 31.700 0.043 0.000 0.785 200 I N -0.504 120.142 120.570 0.126 0.000 2.333 200 I HA -0.141 4.003 4.170 -0.044 0.000 0.246 200 I C 2.334 178.534 176.117 0.138 0.000 1.106 200 I CA 1.411 62.778 61.300 0.111 0.000 1.411 200 I CB -1.235 36.825 38.000 0.099 0.000 1.082 200 I HN -0.056 nan 8.210 nan 0.000 0.420 201 T N 0.695 115.359 114.554 0.183 0.000 2.720 201 T HA -0.246 4.078 4.350 -0.044 0.000 0.268 201 T C 1.932 176.754 174.700 0.204 0.000 1.037 201 T CA 1.543 63.764 62.100 0.202 0.000 1.144 201 T CB -0.197 68.828 68.868 0.260 0.000 0.864 201 T HN 0.280 nan 8.240 nan 0.000 0.444 202 K N 0.874 121.384 120.400 0.183 0.000 2.057 202 K HA -0.082 4.212 4.320 -0.044 0.000 0.207 202 K C 2.540 179.272 176.600 0.220 0.000 1.049 202 K CA 1.095 57.500 56.287 0.195 0.000 0.931 202 K CB -0.077 32.507 32.500 0.140 0.000 0.714 202 K HN 0.137 nan 8.250 nan 0.000 0.440 203 R N 0.281 120.868 120.500 0.145 0.000 2.092 203 R HA -0.088 4.226 4.340 -0.044 0.000 0.231 203 R C 1.984 178.337 176.300 0.089 0.000 1.119 203 R CA 1.347 57.505 56.100 0.096 0.000 0.970 203 R CB -0.063 30.267 30.300 0.049 0.000 0.864 203 R HN 0.092 nan 8.270 nan 0.000 0.440 204 V N 0.837 120.825 119.914 0.123 0.000 2.453 204 V HA -0.203 3.891 4.120 -0.044 0.000 0.247 204 V C 1.981 178.194 176.094 0.198 0.000 1.048 204 V CA 1.622 63.997 62.300 0.125 0.000 1.049 204 V CB -0.651 31.262 31.823 0.150 0.000 0.672 204 V HN 0.312 nan 8.190 nan 0.000 0.457 205 F N 1.654 121.648 119.950 0.074 0.000 2.095 205 F HA -0.212 4.293 4.527 -0.036 0.000 0.298 205 F C 2.342 178.195 175.800 0.088 0.000 1.104 205 F CA 2.182 60.220 58.000 0.064 0.000 1.232 205 F CB -0.236 38.794 39.000 0.050 0.000 0.987 205 F HN 0.237 nan 8.300 nan 0.000 0.475 206 E N -0.491 119.731 120.200 0.036 0.000 2.150 206 E HA -0.227 4.097 4.350 -0.044 0.000 0.193 206 E C 1.970 178.537 176.600 -0.054 0.000 0.985 206 E CA 1.140 57.501 56.400 -0.066 0.000 0.814 206 E CB -0.191 29.541 29.700 0.053 0.000 0.752 206 E HN 0.424 nan 8.360 nan 0.000 0.466 207 E N 0.630 120.821 120.200 -0.014 0.000 2.072 207 E HA -0.134 4.190 4.350 -0.044 0.000 0.191 207 E C 1.923 178.599 176.600 0.125 0.000 0.985 207 E CA 0.992 57.385 56.400 -0.012 0.000 0.801 207 E CB 0.069 29.661 29.700 -0.180 0.000 0.750 207 E HN 0.069 nan 8.360 nan 0.000 0.452 208 M N -0.043 119.653 119.600 0.159 0.000 2.149 208 M HA -0.116 4.338 4.480 -0.044 0.000 0.261 208 M C 2.127 178.435 176.300 0.013 0.000 1.064 208 M CA 1.207 56.590 55.300 0.139 0.000 1.102 208 M CB -0.748 31.892 32.600 0.067 0.000 1.369 208 M HN 0.221 nan 8.290 nan 0.000 0.408 209 L N -0.472 120.682 121.223 -0.115 0.000 2.456 209 L HA -0.181 4.133 4.340 -0.044 0.000 0.224 209 L C 2.098 178.968 176.870 -0.001 0.000 1.148 209 L CA 0.713 55.505 54.840 -0.079 0.000 0.825 209 L CB -0.517 41.427 42.059 -0.191 0.000 0.937 209 L HN 0.316 nan 8.230 nan 0.000 0.450 210 K N -0.221 120.188 120.400 0.016 0.000 2.288 210 K HA -0.031 4.263 4.320 -0.044 0.000 0.201 210 K C 0.323 176.954 176.600 0.050 0.000 1.048 210 K CA 0.357 56.664 56.287 0.034 0.000 0.956 210 K CB 0.093 32.618 32.500 0.041 0.000 0.746 210 K HN 0.217 nan 8.250 nan 0.000 0.461 211 E N 1.529 121.768 120.200 0.066 0.000 2.290 211 E HA -0.047 4.277 4.350 -0.044 0.000 0.277 211 E C 0.702 177.330 176.600 0.045 0.000 1.035 211 E CA 0.107 56.542 56.400 0.059 0.000 0.873 211 E CB 1.297 31.029 29.700 0.053 0.000 1.029 211 E HN 0.043 nan 8.360 nan 0.000 0.419 212 E N 3.107 123.327 120.200 0.033 0.000 2.118 212 E HA -0.168 4.156 4.350 -0.044 0.000 0.195 212 E C 1.662 178.270 176.600 0.013 0.000 0.992 212 E CA 1.369 57.780 56.400 0.018 0.000 0.804 212 E CB -0.048 29.660 29.700 0.013 0.000 0.741 212 E HN 0.598 nan 8.360 nan 0.000 0.458 213 A N 0.182 123.025 122.820 0.038 0.000 1.940 213 A HA -0.162 4.131 4.320 -0.044 0.000 0.219 213 A C 2.560 180.182 177.584 0.063 0.000 1.176 213 A CA 1.715 53.791 52.037 0.065 0.000 0.631 213 A CB -0.595 18.483 19.000 0.129 0.000 0.814 213 A HN 0.182 nan 8.150 nan 0.000 0.446 214 V N -0.186 119.781 119.914 0.089 0.000 2.453 214 V HA -0.214 3.880 4.120 -0.044 0.000 0.247 214 V C 2.673 178.897 176.094 0.216 0.000 1.048 214 V CA 1.815 64.209 62.300 0.158 0.000 1.049 214 V CB -0.694 31.205 31.823 0.127 0.000 0.672 214 V HN 0.524 nan 8.190 nan 0.000 0.457 215 Q N 0.185 120.063 119.800 0.130 0.000 2.084 215 Q HA -0.158 4.156 4.340 -0.044 0.000 0.202 215 Q C 2.290 178.305 176.000 0.026 0.000 0.978 215 Q CA 1.172 57.035 55.803 0.099 0.000 0.844 215 Q CB -0.390 28.355 28.738 0.012 0.000 0.898 215 Q HN 0.521 nan 8.270 nan 0.000 0.426 216 K N 0.316 120.658 120.400 -0.096 0.000 2.280 216 K HA -0.006 4.288 4.320 -0.044 0.000 0.202 216 K C 1.662 178.127 176.600 -0.226 0.000 1.047 216 K CA 1.019 57.140 56.287 -0.277 0.000 0.942 216 K CB -0.044 32.081 32.500 -0.624 0.000 0.739 216 K HN 0.134 nan 8.250 nan 0.000 0.457 217 A N 0.708 123.514 122.820 -0.023 0.000 2.275 217 A HA -0.033 4.261 4.320 -0.044 0.000 0.212 217 A C 0.613 178.377 177.584 0.299 0.000 1.201 217 A CA -0.142 52.031 52.037 0.227 0.000 0.843 217 A CB -0.428 18.780 19.000 0.348 0.000 0.873 217 A HN 0.224 nan 8.150 nan 0.000 0.492 218 H N 0.557 119.705 119.070 0.131 0.000 3.001 218 H HA -0.068 4.463 4.556 -0.042 0.000 0.334 218 H C 1.288 176.494 175.328 -0.203 0.000 1.034 218 H CA 0.623 56.644 56.048 -0.044 0.000 1.420 218 H CB 0.300 29.972 29.762 -0.151 0.000 1.405 218 H HN 0.688 nan 8.280 nan 0.000 0.593 219 W N 4.794 125.688 121.300 -0.676 0.000 2.364 219 W HA -0.136 4.501 4.660 -0.038 0.000 0.281 219 W C 0.577 177.123 176.519 0.044 0.000 1.219 219 W CA 0.548 57.712 57.345 -0.300 0.000 1.220 219 W CB -0.381 28.754 29.460 -0.542 0.000 1.127 219 W HN 0.600 nan 8.180 nan 0.000 0.556 220 Q N 0.768 120.194 119.800 -0.623 0.000 2.444 220 Q HA 0.020 4.334 4.340 -0.044 0.000 0.206 220 Q C 1.007 176.804 176.000 -0.339 0.000 0.948 220 Q CA 0.682 56.090 55.803 -0.658 0.000 0.946 220 Q CB 0.040 28.220 28.738 -0.930 0.000 1.027 220 Q HN 0.337 nan 8.270 nan 0.000 0.513 221 K N 0.078 120.371 120.400 -0.179 0.000 2.646 221 K HA 0.161 4.455 4.320 -0.044 0.000 0.206 221 K C -0.341 176.218 176.600 -0.069 0.000 1.069 221 K CA -0.091 56.113 56.287 -0.137 0.000 1.067 221 K CB 0.897 33.322 32.500 -0.124 0.000 0.807 221 K HN -0.020 nan 8.250 nan 0.000 0.482 222 Q N 0.161 119.931 119.800 -0.050 0.000 2.205 222 Q HA 0.169 4.483 4.340 -0.044 0.000 0.249 222 Q C 1.344 177.303 176.000 -0.069 0.000 0.948 222 Q CA 0.143 55.940 55.803 -0.009 0.000 0.895 222 Q CB 1.036 29.826 28.738 0.087 0.000 1.249 222 Q HN 0.324 nan 8.270 nan 0.000 0.458 223 E N 1.546 121.718 120.200 -0.046 0.000 2.118 223 E HA -0.207 4.117 4.350 -0.044 0.000 0.195 223 E C 0.821 177.369 176.600 -0.087 0.000 0.992 223 E CA 1.922 58.283 56.400 -0.064 0.000 0.804 223 E CB -0.462 29.210 29.700 -0.047 0.000 0.741 223 E HN 0.724 nan 8.360 nan 0.000 0.458 224 D N -0.391 119.961 120.400 -0.079 0.000 2.339 224 D HA 0.001 4.614 4.640 -0.044 0.000 0.217 224 D C 0.003 176.027 176.300 -0.460 0.000 1.050 224 D CA 0.333 54.257 54.000 -0.126 0.000 0.856 224 D CB -0.571 40.253 40.800 0.040 0.000 0.922 224 D HN 0.181 nan 8.370 nan 0.000 0.518 225 T N 3.543 117.753 114.554 -0.574 0.000 2.831 225 T HA 0.152 4.476 4.350 -0.044 0.000 0.291 225 T C -2.317 172.025 174.700 -0.595 0.000 0.981 225 T CA -0.661 60.869 62.100 -0.949 0.000 1.174 225 T CB 0.859 69.426 68.868 -0.501 0.000 0.929 225 T HN 0.111 nan 8.240 nan 0.000 0.532 226 P HA 0.229 nan 4.420 nan 0.000 0.267 226 P C 1.154 178.342 177.300 -0.186 0.000 1.200 226 P CA 0.093 63.038 63.100 -0.258 0.000 0.772 226 P CB 0.372 31.988 31.700 -0.139 0.000 0.855 227 E N 2.451 122.578 120.200 -0.121 0.000 2.086 227 E HA -0.289 4.035 4.350 -0.044 0.000 0.200 227 E C 1.252 177.804 176.600 -0.080 0.000 1.012 227 E CA 2.231 58.574 56.400 -0.096 0.000 0.812 227 E CB -1.792 27.869 29.700 -0.065 0.000 0.743 227 E HN 0.771 nan 8.360 nan 0.000 0.453 228 D N -0.407 119.963 120.400 -0.049 0.000 2.378 228 D HA -0.002 4.612 4.640 -0.044 0.000 0.222 228 D C 1.445 177.738 176.300 -0.012 0.000 0.980 228 D CA 0.593 54.580 54.000 -0.021 0.000 0.907 228 D CB -0.121 40.684 40.800 0.008 0.000 0.899 228 D HN 0.499 nan 8.370 nan 0.000 0.527 229 L N -1.004 120.197 121.223 -0.037 0.000 2.693 229 L HA 0.240 4.554 4.340 -0.044 0.000 0.235 229 L C 0.994 177.749 176.870 -0.192 0.000 1.127 229 L CA -0.431 54.393 54.840 -0.026 0.000 0.914 229 L CB 0.198 42.338 42.059 0.137 0.000 1.193 229 L HN -0.173 nan 8.230 nan 0.000 0.502 230 R N 0.765 121.149 120.500 -0.194 0.000 2.641 230 R HA 0.578 4.892 4.340 -0.044 0.000 0.269 230 R C -0.156 175.998 176.300 -0.243 0.000 1.074 230 R CA 0.490 56.446 56.100 -0.240 0.000 1.133 230 R CB 0.922 31.110 30.300 -0.188 0.000 1.029 230 R HN 0.164 nan 8.270 nan 0.000 0.488 231 A N 0.000 122.646 122.820 -0.291 0.000 2.254 231 A HA 0.000 4.294 4.320 -0.044 0.000 0.244 231 A CA 0.000 51.873 52.037 -0.274 0.000 0.836 231 A CB 0.000 18.842 19.000 -0.263 0.000 0.831 231 A HN 0.000 nan 8.150 nan 0.000 0.486