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 1yym_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPAT LSVSPGERAT LScRASESVS SDLAWYQQKP GQAPRLLIYG DATA SEQUENCE ASTRATGVPA RFSGSGSGAE FTLTISSLQS EDFAVYYcQQ YNNWRYTFGQ DATA SEQUENCE GTRLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.312 176.300 0.021 0.000 2.045 1 D CA 0.000 54.007 54.000 0.011 0.000 0.868 1 D CB 0.000 40.803 40.800 0.005 0.000 0.688 2 I N 2.857 123.443 120.570 0.026 0.000 2.337 2 I HA 0.203 4.408 4.170 0.057 0.000 0.291 2 I C -0.050 176.085 176.117 0.030 0.000 1.046 2 I CA -0.295 61.023 61.300 0.030 0.000 1.324 2 I CB 1.292 39.312 38.000 0.032 0.000 1.409 2 I HN -0.077 nan 8.210 nan 0.000 0.494 3 V N 7.703 127.637 119.914 0.033 0.000 2.407 3 V HA 0.312 4.466 4.120 0.057 0.000 0.278 3 V C 0.388 176.508 176.094 0.043 0.000 1.037 3 V CA -0.515 61.809 62.300 0.040 0.000 0.900 3 V CB 1.381 33.229 31.823 0.042 0.000 0.983 3 V HN 0.569 nan 8.190 nan 0.000 0.459 4 M N 3.993 123.620 119.600 0.045 0.000 2.180 4 M HA 0.428 4.943 4.480 0.057 0.000 0.350 4 M C -0.130 176.214 176.300 0.073 0.000 1.125 4 M CA -0.124 55.203 55.300 0.044 0.000 1.031 4 M CB 1.083 33.690 32.600 0.011 0.000 1.623 4 M HN 0.532 nan 8.290 nan 0.000 0.451 5 T N 3.724 118.326 114.554 0.081 0.000 2.792 5 T HA 0.506 4.890 4.350 0.057 0.000 0.280 5 T C -0.148 174.623 174.700 0.118 0.000 0.990 5 T CA -0.620 61.538 62.100 0.096 0.000 0.960 5 T CB 1.654 70.572 68.868 0.083 0.000 0.939 5 T HN 0.501 nan 8.240 nan 0.000 0.439 6 Q N 1.666 121.548 119.800 0.136 0.000 2.266 6 Q HA 0.729 5.103 4.340 0.057 0.000 0.261 6 Q C -0.517 175.572 176.000 0.148 0.000 0.985 6 Q CA -0.835 55.070 55.803 0.171 0.000 0.873 6 Q CB 1.890 30.752 28.738 0.206 0.000 1.306 6 Q HN 0.801 nan 8.270 nan 0.000 0.447 7 S N 0.985 116.778 115.700 0.155 0.000 2.537 7 S HA 0.698 5.202 4.470 0.057 0.000 0.270 7 S C -2.920 171.745 174.600 0.109 0.000 1.142 7 S CA -1.393 56.877 58.200 0.116 0.000 0.870 7 S CB 1.941 65.197 63.200 0.094 0.000 1.112 7 S HN 0.239 nan 8.310 nan 0.000 0.466 8 P HA 0.498 nan 4.420 nan 0.000 0.279 8 P C 0.770 178.123 177.300 0.087 0.000 1.276 8 P CA -0.442 62.704 63.100 0.077 0.000 0.801 8 P CB 0.443 32.180 31.700 0.063 0.000 1.127 9 A N -0.256 122.611 122.820 0.077 0.000 1.898 9 A HA -0.005 4.349 4.320 0.057 0.000 0.216 9 A C 0.736 178.368 177.584 0.081 0.000 1.181 9 A CA 1.790 53.874 52.037 0.079 0.000 0.620 9 A CB -1.063 17.976 19.000 0.065 0.000 0.819 9 A HN 0.562 nan 8.150 nan 0.000 0.442 10 T N -0.444 114.154 114.554 0.074 0.000 2.881 10 T HA 0.539 4.923 4.350 0.057 0.000 0.290 10 T C -1.352 173.401 174.700 0.089 0.000 1.000 10 T CA -0.325 61.826 62.100 0.085 0.000 0.978 10 T CB 1.643 70.551 68.868 0.066 0.000 0.997 10 T HN 0.270 nan 8.240 nan 0.000 0.443 11 L N 2.859 124.149 121.223 0.112 0.000 2.376 11 L HA 0.712 5.086 4.340 0.057 0.000 0.275 11 L C -0.692 176.269 176.870 0.153 0.000 0.987 11 L CA -0.191 54.713 54.840 0.107 0.000 0.828 11 L CB 1.875 43.980 42.059 0.078 0.000 1.249 11 L HN 0.567 nan 8.230 nan 0.000 0.409 12 S N 4.357 120.147 115.700 0.149 0.000 2.429 12 S HA 0.779 5.283 4.470 0.057 0.000 0.302 12 S C -0.726 173.977 174.600 0.172 0.000 1.115 12 S CA -0.502 57.814 58.200 0.194 0.000 1.095 12 S CB 1.438 64.761 63.200 0.206 0.000 0.987 12 S HN 0.702 nan 8.310 nan 0.000 0.474 13 V N 2.677 122.727 119.914 0.228 0.000 2.888 13 V HA 0.647 4.802 4.120 0.057 0.000 0.309 13 V C -0.474 175.754 176.094 0.224 0.000 1.114 13 V CA -0.618 61.797 62.300 0.192 0.000 0.940 13 V CB 2.276 34.187 31.823 0.146 0.000 1.021 13 V HN 0.769 nan 8.190 nan 0.000 0.426 14 S N 6.506 122.284 115.700 0.130 0.000 2.548 14 S HA 0.448 4.952 4.470 0.057 0.000 0.277 14 S C -2.599 172.104 174.600 0.171 0.000 1.315 14 S CA -0.584 57.675 58.200 0.098 0.000 1.050 14 S CB 0.917 64.141 63.200 0.041 0.000 0.918 14 S HN 0.802 nan 8.310 nan 0.000 0.497 15 P HA 0.207 nan 4.420 nan 0.000 0.265 15 P C 1.030 178.388 177.300 0.096 0.000 1.193 15 P CA 0.915 64.162 63.100 0.244 0.000 0.765 15 P CB 0.331 32.151 31.700 0.200 0.000 0.823 16 G N 1.372 110.201 108.800 0.048 0.000 2.258 16 G HA2 -0.207 3.787 3.960 0.057 0.000 0.233 16 G HA3 -0.207 3.787 3.960 0.057 0.000 0.233 16 G C 0.363 175.248 174.900 -0.025 0.000 1.006 16 G CA -0.164 44.935 45.100 -0.001 0.000 0.620 16 G HN 0.509 nan 8.290 nan 0.000 0.511 17 E N 0.254 120.447 120.200 -0.012 0.000 2.351 17 E HA 0.670 5.054 4.350 0.057 0.000 0.255 17 E C 0.841 177.397 176.600 -0.074 0.000 1.188 17 E CA -0.547 55.835 56.400 -0.029 0.000 0.940 17 E CB 0.403 30.102 29.700 -0.001 0.000 1.094 17 E HN 0.548 nan 8.360 nan 0.000 0.474 18 R N -0.078 120.374 120.500 -0.079 0.000 2.532 18 R HA 0.729 5.104 4.340 0.057 0.000 0.272 18 R C -1.351 174.877 176.300 -0.120 0.000 1.032 18 R CA -0.500 55.529 56.100 -0.118 0.000 1.089 18 R CB 1.036 31.275 30.300 -0.103 0.000 1.098 18 R HN 0.401 nan 8.270 nan 0.000 0.526 19 A N 1.736 124.454 122.820 -0.170 0.000 2.455 19 A HA 0.488 4.842 4.320 0.057 0.000 0.300 19 A C -1.310 176.159 177.584 -0.191 0.000 1.040 19 A CA -0.684 51.252 52.037 -0.169 0.000 0.697 19 A CB 2.213 21.081 19.000 -0.219 0.000 1.265 19 A HN 0.687 nan 8.150 nan 0.000 0.407 20 T N 2.906 117.373 114.554 -0.144 0.000 2.815 20 T HA 0.533 4.918 4.350 0.057 0.000 0.289 20 T C -0.776 173.849 174.700 -0.125 0.000 1.000 20 T CA -0.165 61.849 62.100 -0.143 0.000 0.958 20 T CB 0.412 69.228 68.868 -0.086 0.000 0.944 20 T HN 0.383 nan 8.240 nan 0.000 0.442 21 L N 2.609 123.715 121.223 -0.196 0.000 2.322 21 L HA 0.684 5.058 4.340 0.057 0.000 0.279 21 L C 0.520 177.411 176.870 0.035 0.000 1.036 21 L CA -0.188 54.584 54.840 -0.114 0.000 0.807 21 L CB 1.813 43.726 42.059 -0.243 0.000 1.226 21 L HN 0.574 nan 8.230 nan 0.000 0.433 22 S N 1.713 117.527 115.700 0.190 0.000 2.501 22 S HA 0.745 5.249 4.470 0.057 0.000 0.301 22 S C -1.043 173.804 174.600 0.412 0.000 1.096 22 S CA -0.525 57.845 58.200 0.283 0.000 1.063 22 S CB 1.153 64.450 63.200 0.161 0.000 1.042 22 S HN 0.793 nan 8.310 nan 0.000 0.494 23 c N 6.064 124.920 118.600 0.426 0.000 2.608 23 c HA 0.797 5.401 4.570 0.057 0.000 0.325 23 c C -1.551 172.693 174.090 0.257 0.000 1.147 23 c CA -0.607 55.889 56.329 0.279 0.000 1.359 23 c CB 0.773 43.312 42.510 0.049 0.000 1.912 23 c HN 0.963 nan 8.230 nan 0.000 0.466 24 R N 4.199 124.803 120.500 0.174 0.000 2.534 24 R HA 0.758 5.132 4.340 0.057 0.000 0.301 24 R C -0.302 176.074 176.300 0.127 0.000 0.961 24 R CA -0.302 55.889 56.100 0.152 0.000 0.871 24 R CB 1.639 31.999 30.300 0.101 0.000 1.170 24 R HN 0.927 nan 8.270 nan 0.000 0.446 25 A N 1.083 123.991 122.820 0.146 0.000 2.295 25 A HA 0.348 4.702 4.320 0.057 0.000 0.318 25 A C 0.967 178.594 177.584 0.072 0.000 1.134 25 A CA -0.449 51.648 52.037 0.102 0.000 0.827 25 A CB 0.723 19.801 19.000 0.131 0.000 1.136 25 A HN 0.803 nan 8.150 nan 0.000 0.493 26 S N -0.066 115.666 115.700 0.053 0.000 2.603 26 S HA 0.137 4.641 4.470 0.057 0.000 0.229 26 S C 0.322 174.944 174.600 0.038 0.000 0.972 26 S CA 0.690 58.916 58.200 0.042 0.000 0.935 26 S CB -0.694 62.528 63.200 0.037 0.000 0.769 26 S HN 0.947 nan 8.310 nan 0.000 0.536 27 E N -0.719 119.507 120.200 0.044 0.000 2.417 27 E HA 0.401 4.785 4.350 0.057 0.000 0.280 27 E C -1.145 175.485 176.600 0.050 0.000 1.112 27 E CA -0.939 55.484 56.400 0.038 0.000 0.863 27 E CB 0.317 30.037 29.700 0.033 0.000 1.346 27 E HN -0.091 nan 8.360 nan 0.000 0.443 28 S N -0.154 115.571 115.700 0.041 0.000 2.552 28 S HA 0.103 4.607 4.470 0.057 0.000 0.289 28 S C 0.160 174.796 174.600 0.060 0.000 1.304 28 S CA 0.012 58.243 58.200 0.051 0.000 1.063 28 S CB 0.525 63.744 63.200 0.032 0.000 0.848 28 S HN 0.424 nan 8.310 nan 0.000 0.499 29 V N 4.323 124.293 119.914 0.092 0.000 3.252 29 V HA 0.184 4.339 4.120 0.057 0.000 0.320 29 V C 0.875 176.987 176.094 0.030 0.000 1.459 29 V CA 0.700 63.021 62.300 0.036 0.000 1.095 29 V CB -0.600 31.218 31.823 -0.008 0.000 0.997 29 V HN 1.154 nan 8.190 nan 0.000 0.469 30 S N 1.201 116.951 115.700 0.084 0.000 4.150 30 S HA -0.342 4.162 4.470 0.057 0.000 0.575 30 S C 1.298 175.979 174.600 0.134 0.000 1.878 30 S CA 2.169 60.412 58.200 0.072 0.000 4.245 30 S CB -1.339 61.872 63.200 0.018 0.000 0.231 30 S HN 0.570 nan 8.310 nan 0.000 0.469 31 S N 1.464 117.185 115.700 0.034 0.000 2.701 31 S HA 0.287 4.791 4.470 0.057 0.000 0.242 31 S C -0.960 173.526 174.600 -0.190 0.000 1.025 31 S CA -0.093 58.127 58.200 0.032 0.000 1.016 31 S CB 0.421 63.656 63.200 0.057 0.000 0.977 31 S HN 0.600 nan 8.310 nan 0.000 0.546 32 D N 2.831 122.988 120.400 -0.405 0.000 2.608 32 D HA 0.144 4.818 4.640 0.057 0.000 0.224 32 D C -0.573 174.967 176.300 -1.265 0.000 1.123 32 D CA 0.206 53.570 54.000 -1.061 0.000 1.030 32 D CB 0.284 40.435 40.800 -1.083 0.000 1.093 32 D HN 0.198 nan 8.370 nan 0.000 0.497 33 L N 1.324 122.076 121.223 -0.785 0.000 2.409 33 L HA 0.642 5.016 4.340 0.057 0.000 0.272 33 L C -1.167 175.527 176.870 -0.294 0.000 0.980 33 L CA -0.526 53.892 54.840 -0.704 0.000 0.826 33 L CB 1.724 43.024 42.059 -1.265 0.000 1.268 33 L HN 0.084 nan 8.230 nan 0.000 0.407 34 A N 4.356 127.070 122.820 -0.177 0.000 2.384 34 A HA 0.826 5.180 4.320 0.057 0.000 0.312 34 A C -2.055 175.373 177.584 -0.260 0.000 1.113 34 A CA -0.507 51.485 52.037 -0.074 0.000 0.779 34 A CB 1.114 20.141 19.000 0.046 0.000 1.307 34 A HN 0.735 nan 8.150 nan 0.000 0.436 35 W N -0.037 121.166 121.300 -0.160 0.000 2.702 35 W HA 0.665 5.357 4.660 0.053 0.000 0.331 35 W C -1.176 175.218 176.519 -0.208 0.000 1.049 35 W CA 0.036 57.371 57.345 -0.017 0.000 1.230 35 W CB 1.587 31.073 29.460 0.044 0.000 1.408 35 W HN 0.628 nan 8.180 nan 0.000 0.492 36 Y N 0.955 121.525 120.300 0.449 0.000 2.570 36 Y HA 0.428 5.012 4.550 0.057 0.000 0.345 36 Y C -0.103 175.922 175.900 0.209 0.000 1.014 36 Y CA -1.361 56.915 58.100 0.293 0.000 1.063 36 Y CB 2.210 40.842 38.460 0.287 0.000 1.272 36 Y HN 0.284 nan 8.280 nan 0.000 0.477 37 Q N 2.397 122.293 119.800 0.161 0.000 2.337 37 Q HA 0.426 4.801 4.340 0.057 0.000 0.266 37 Q C -1.652 174.311 176.000 -0.061 0.000 1.023 37 Q CA -0.837 54.851 55.803 -0.192 0.000 0.829 37 Q CB 2.112 30.674 28.738 -0.295 0.000 1.306 37 Q HN 0.809 nan 8.270 nan 0.000 0.449 38 Q N 3.430 123.162 119.800 -0.113 0.000 2.271 38 Q HA 0.383 4.757 4.340 0.057 0.000 0.268 38 Q C -1.592 174.391 176.000 -0.028 0.000 1.021 38 Q CA -0.569 55.236 55.803 0.003 0.000 0.802 38 Q CB 1.748 30.575 28.738 0.148 0.000 1.282 38 Q HN 0.539 nan 8.270 nan 0.000 0.431 39 K N 3.593 123.989 120.400 -0.006 0.000 2.123 39 K HA 0.521 4.875 4.320 0.057 0.000 0.248 39 K C -2.405 174.211 176.600 0.026 0.000 0.969 39 K CA -1.969 54.325 56.287 0.010 0.000 0.882 39 K CB 1.277 33.787 32.500 0.017 0.000 1.080 39 K HN 0.486 nan 8.250 nan 0.000 0.441 40 P HA -0.083 nan 4.420 nan 0.000 0.265 40 P C 0.486 177.800 177.300 0.023 0.000 1.193 40 P CA 0.701 63.821 63.100 0.034 0.000 0.765 40 P CB 0.459 32.183 31.700 0.040 0.000 0.823 41 G N 1.743 110.554 108.800 0.018 0.000 2.184 41 G HA2 -0.233 3.761 3.960 0.057 0.000 0.264 41 G HA3 -0.233 3.761 3.960 0.057 0.000 0.264 41 G C 0.038 174.941 174.900 0.006 0.000 0.975 41 G CA 0.030 45.136 45.100 0.010 0.000 0.642 41 G HN 0.642 nan 8.290 nan 0.000 0.536 42 Q N -0.610 119.195 119.800 0.008 0.000 2.445 42 Q HA 0.747 5.121 4.340 0.057 0.000 0.281 42 Q C 0.121 176.121 176.000 -0.001 0.000 1.101 42 Q CA -0.405 55.401 55.803 0.005 0.000 0.833 42 Q CB 2.004 30.748 28.738 0.011 0.000 1.416 42 Q HN 0.684 nan 8.270 nan 0.000 0.451 43 A N 1.536 124.355 122.820 -0.003 0.000 2.340 43 A HA 0.565 4.919 4.320 0.057 0.000 0.268 43 A C -2.294 175.295 177.584 0.008 0.000 1.100 43 A CA -1.165 50.865 52.037 -0.012 0.000 0.803 43 A CB -0.229 18.766 19.000 -0.009 0.000 1.043 43 A HN 0.370 nan 8.150 nan 0.000 0.488 44 P HA 0.224 nan 4.420 nan 0.000 0.270 44 P C -0.447 176.928 177.300 0.125 0.000 1.223 44 P CA -0.056 63.083 63.100 0.064 0.000 0.785 44 P CB 0.405 32.092 31.700 -0.023 0.000 0.923 45 R N 2.709 123.316 120.500 0.179 0.000 2.561 45 R HA 0.402 4.776 4.340 0.057 0.000 0.297 45 R C -0.986 175.425 176.300 0.185 0.000 0.969 45 R CA -0.795 55.390 56.100 0.142 0.000 0.879 45 R CB 0.886 31.211 30.300 0.042 0.000 1.178 45 R HN 0.462 nan 8.270 nan 0.000 0.445 46 L N 6.418 127.728 121.223 0.144 0.000 2.410 46 L HA 0.103 4.477 4.340 0.057 0.000 0.273 46 L C -0.030 176.785 176.870 -0.091 0.000 1.152 46 L CA 0.363 55.168 54.840 -0.060 0.000 0.855 46 L CB 0.909 42.957 42.059 -0.018 0.000 1.129 46 L HN 0.901 nan 8.230 nan 0.000 0.463 47 L N 5.339 126.474 121.223 -0.147 0.000 2.588 47 L HA 0.297 4.671 4.340 0.057 0.000 0.194 47 L C -0.046 176.793 176.870 -0.052 0.000 1.070 47 L CA 0.091 54.851 54.840 -0.134 0.000 0.852 47 L CB 0.534 42.486 42.059 -0.179 0.000 1.199 47 L HN 0.452 nan 8.230 nan 0.000 0.486 48 I N -0.403 120.175 120.570 0.012 0.000 2.686 48 I HA 0.332 4.536 4.170 0.057 0.000 0.295 48 I C -1.229 174.947 176.117 0.098 0.000 1.114 48 I CA -0.653 60.675 61.300 0.047 0.000 1.038 48 I CB 1.979 40.092 38.000 0.188 0.000 1.238 48 I HN 0.031 nan 8.210 nan 0.000 0.420 49 Y N 0.518 120.840 120.300 0.037 0.000 2.615 49 Y HA 0.729 5.312 4.550 0.056 0.000 0.341 49 Y C 0.646 176.604 175.900 0.096 0.000 1.089 49 Y CA -1.105 57.030 58.100 0.059 0.000 1.049 49 Y CB 1.355 39.821 38.460 0.009 0.000 1.296 49 Y HN 0.788 nan 8.280 nan 0.000 0.470 50 G N 0.549 109.548 108.800 0.332 0.000 2.179 50 G HA2 0.040 4.034 3.960 0.057 0.000 0.257 50 G HA3 0.040 4.034 3.960 0.057 0.000 0.257 50 G C 0.997 175.925 174.900 0.046 0.000 1.010 50 G CA 1.529 46.726 45.100 0.162 0.000 0.736 50 G HN 2.384 nan 8.290 nan 0.000 0.513 51 A N -2.433 120.406 122.820 0.032 0.000 3.292 51 A HA -0.140 4.215 4.320 0.057 0.000 0.241 51 A C 2.247 179.930 177.584 0.164 0.000 0.569 51 A CA 3.255 55.361 52.037 0.114 0.000 1.149 51 A CB -1.809 17.332 19.000 0.235 0.000 1.321 51 A HN 2.464 nan 8.150 nan 0.000 0.679 52 S N -1.667 114.067 115.700 0.056 0.000 2.893 52 S HA 0.417 4.921 4.470 0.057 0.000 0.258 52 S C 0.321 174.871 174.600 -0.083 0.000 1.034 52 S CA 1.062 59.274 58.200 0.019 0.000 1.167 52 S CB -0.265 62.955 63.200 0.033 0.000 1.137 52 S HN 1.986 nan 8.310 nan 0.000 0.650 53 T N 0.640 115.058 114.554 -0.226 0.000 2.733 53 T HA 0.541 4.925 4.350 0.057 0.000 0.294 53 T C -0.334 174.099 174.700 -0.445 0.000 0.956 53 T CA -0.626 61.238 62.100 -0.393 0.000 0.987 53 T CB 1.286 69.755 68.868 -0.665 0.000 0.920 53 T HN 0.378 nan 8.240 nan 0.000 0.470 54 R N 2.768 123.136 120.500 -0.220 0.000 2.389 54 R HA 0.555 4.929 4.340 0.057 0.000 0.295 54 R C 0.503 176.759 176.300 -0.074 0.000 1.075 54 R CA -0.386 55.645 56.100 -0.114 0.000 1.005 54 R CB 0.185 30.467 30.300 -0.030 0.000 0.987 54 R HN 0.915 nan 8.270 nan 0.000 0.452 55 A N 3.008 125.838 122.820 0.017 0.000 2.406 55 A HA 0.146 4.501 4.320 0.057 0.000 0.243 55 A C 0.035 177.669 177.584 0.082 0.000 1.082 55 A CA 0.008 52.133 52.037 0.147 0.000 0.786 55 A CB 0.159 19.246 19.000 0.146 0.000 1.029 55 A HN 0.874 nan 8.150 nan 0.000 0.495 56 T N -0.869 113.742 114.554 0.095 0.000 2.902 56 T HA 0.443 4.827 4.350 0.057 0.000 0.301 56 T C 1.235 175.960 174.700 0.040 0.000 1.012 56 T CA 0.498 62.633 62.100 0.059 0.000 1.151 56 T CB 0.720 69.620 68.868 0.053 0.000 0.946 56 T HN 2.448 nan 8.240 nan 0.000 0.542 57 G N 1.878 110.698 108.800 0.034 0.000 2.234 57 G HA2 -0.240 3.754 3.960 0.057 0.000 0.235 57 G HA3 -0.240 3.754 3.960 0.057 0.000 0.235 57 G C 0.087 175.005 174.900 0.031 0.000 0.997 57 G CA -0.182 44.935 45.100 0.030 0.000 0.623 57 G HN 1.133 nan 8.290 nan 0.000 0.514 58 V N 3.140 123.068 119.914 0.024 0.000 2.455 58 V HA 0.415 4.569 4.120 0.057 0.000 0.273 58 V C -1.248 174.905 176.094 0.100 0.000 1.045 58 V CA -1.224 61.089 62.300 0.021 0.000 0.976 58 V CB 1.013 32.804 31.823 -0.053 0.000 0.993 58 V HN 0.182 nan 8.190 nan 0.000 0.475 59 P HA 0.024 nan 4.420 nan 0.000 0.266 59 P C 0.644 178.048 177.300 0.173 0.000 1.193 59 P CA 0.152 63.357 63.100 0.176 0.000 0.770 59 P CB 0.598 32.423 31.700 0.208 0.000 0.836 60 A N 3.655 126.522 122.820 0.078 0.000 2.178 60 A HA -0.195 4.159 4.320 0.057 0.000 0.218 60 A C 1.862 179.445 177.584 -0.000 0.000 1.157 60 A CA 1.151 53.212 52.037 0.040 0.000 0.689 60 A CB -0.880 18.127 19.000 0.011 0.000 0.787 60 A HN 0.672 nan 8.150 nan 0.000 0.465 61 R N -1.906 118.564 120.500 -0.051 0.000 2.237 61 R HA 0.031 4.405 4.340 0.057 0.000 0.219 61 R C -0.588 175.532 176.300 -0.300 0.000 1.080 61 R CA 0.434 56.412 56.100 -0.204 0.000 0.995 61 R CB -0.447 29.668 30.300 -0.309 0.000 0.875 61 R HN 0.335 nan 8.270 nan 0.000 0.462 62 F N 2.415 122.314 119.950 -0.085 0.000 2.390 62 F HA 0.248 4.808 4.527 0.055 0.000 0.361 62 F C 0.173 175.905 175.800 -0.114 0.000 1.124 62 F CA -0.477 57.454 58.000 -0.114 0.000 1.149 62 F CB 1.506 40.459 39.000 -0.077 0.000 1.160 62 F HN 0.036 nan 8.300 nan 0.000 0.501 63 S N 1.968 117.672 115.700 0.007 0.000 2.557 63 S HA 0.841 5.346 4.470 0.057 0.000 0.291 63 S C -0.354 174.206 174.600 -0.066 0.000 1.116 63 S CA -0.860 57.324 58.200 -0.026 0.000 0.992 63 S CB 1.551 64.724 63.200 -0.046 0.000 1.028 63 S HN 0.780 nan 8.310 nan 0.000 0.484 64 G N 0.645 109.429 108.800 -0.026 0.000 2.389 64 G HA2 0.621 4.615 3.960 0.057 0.000 0.317 64 G HA3 0.621 4.615 3.960 0.057 0.000 0.317 64 G C -0.688 174.258 174.900 0.076 0.000 1.137 64 G CA -0.659 44.453 45.100 0.019 0.000 0.870 64 G HN 1.038 nan 8.290 nan 0.000 0.496 65 S N -0.336 115.454 115.700 0.150 0.000 2.556 65 S HA 0.870 5.374 4.470 0.057 0.000 0.271 65 S C -0.108 174.622 174.600 0.217 0.000 1.135 65 S CA 0.738 59.019 58.200 0.134 0.000 0.858 65 S CB 1.322 64.553 63.200 0.051 0.000 1.114 65 S HN 2.561 nan 8.310 nan 0.000 0.468 66 G N 1.327 110.196 108.800 0.114 0.000 2.479 66 G HA2 0.407 4.401 3.960 0.057 0.000 0.686 66 G HA3 0.407 4.401 3.960 0.057 0.000 0.686 66 G C -0.550 174.304 174.900 -0.077 0.000 1.295 66 G CA 0.173 45.247 45.100 -0.044 0.000 0.922 66 G HN 2.220 nan 8.290 nan 0.000 0.582 67 S N -1.184 114.239 115.700 -0.462 0.000 2.595 67 S HA 0.967 5.471 4.470 0.057 0.000 0.270 67 S C 1.074 175.407 174.600 -0.445 0.000 1.145 67 S CA 0.770 58.820 58.200 -0.250 0.000 0.825 67 S CB 1.232 64.412 63.200 -0.034 0.000 1.107 67 S HN 3.216 nan 8.310 nan 0.000 0.461 68 G N 1.622 110.352 108.800 -0.116 0.000 2.779 68 G HA2 0.110 4.104 3.960 0.057 0.000 0.284 68 G HA3 0.110 4.104 3.960 0.057 0.000 0.284 68 G C 0.677 175.549 174.900 -0.046 0.000 1.326 68 G CA 1.055 46.107 45.100 -0.080 0.000 0.983 68 G HN 2.196 nan 8.290 nan 0.000 0.555 69 A N 0.405 123.126 122.820 -0.165 0.000 2.603 69 A HA 0.657 5.011 4.320 0.057 0.000 0.277 69 A C 0.375 177.879 177.584 -0.133 0.000 1.158 69 A CA 1.452 53.472 52.037 -0.028 0.000 0.962 69 A CB 0.297 19.302 19.000 0.009 0.000 1.189 69 A HN 0.864 nan 8.150 nan 0.000 0.552 70 E N -0.027 119.870 120.200 -0.505 0.000 2.244 70 E HA 0.607 4.991 4.350 0.057 0.000 0.260 70 E C -1.759 174.442 176.600 -0.665 0.000 0.884 70 E CA -0.410 55.772 56.400 -0.363 0.000 0.777 70 E CB 0.882 30.455 29.700 -0.213 0.000 1.197 70 E HN 0.196 nan 8.360 nan 0.000 0.416 71 F N 1.239 121.262 119.950 0.121 0.000 2.603 71 F HA 0.564 5.125 4.527 0.057 0.000 0.317 71 F C 0.232 176.226 175.800 0.323 0.000 1.066 71 F CA -0.810 57.320 58.000 0.216 0.000 0.941 71 F CB 2.535 41.678 39.000 0.237 0.000 1.291 71 F HN 0.236 nan 8.300 nan 0.000 0.472 72 T N 2.308 117.161 114.554 0.498 0.000 2.933 72 T HA 0.558 4.942 4.350 0.057 0.000 0.305 72 T C -2.060 172.594 174.700 -0.076 0.000 1.092 72 T CA -0.575 61.662 62.100 0.229 0.000 1.008 72 T CB 1.167 70.078 68.868 0.072 0.000 1.102 72 T HN 0.646 nan 8.240 nan 0.000 0.469 73 L N 4.381 125.279 121.223 -0.542 0.000 2.319 73 L HA 0.612 4.987 4.340 0.057 0.000 0.281 73 L C -0.644 175.933 176.870 -0.488 0.000 1.005 73 L CA -0.409 53.899 54.840 -0.888 0.000 0.828 73 L CB 1.615 42.622 42.059 -1.752 0.000 1.227 73 L HN 0.769 nan 8.230 nan 0.000 0.415 74 T N 5.616 119.974 114.554 -0.327 0.000 2.823 74 T HA 0.574 4.958 4.350 0.057 0.000 0.279 74 T C -0.143 174.377 174.700 -0.301 0.000 0.998 74 T CA -0.295 61.646 62.100 -0.265 0.000 0.994 74 T CB 1.738 70.499 68.868 -0.179 0.000 0.960 74 T HN 0.383 nan 8.240 nan 0.000 0.448 75 I N 2.767 123.121 120.570 -0.360 0.000 2.437 75 I HA 0.174 4.378 4.170 0.057 0.000 0.279 75 I C 1.589 177.495 176.117 -0.353 0.000 1.028 75 I CA -0.655 60.343 61.300 -0.504 0.000 1.142 75 I CB 1.602 39.215 38.000 -0.645 0.000 1.266 75 I HN 0.788 nan 8.210 nan 0.000 0.461 76 S N 3.046 118.571 115.700 -0.292 0.000 2.374 76 S HA -0.160 4.344 4.470 0.057 0.000 0.227 76 S C 0.998 175.490 174.600 -0.181 0.000 1.037 76 S CA 1.170 59.252 58.200 -0.198 0.000 1.024 76 S CB -0.045 63.060 63.200 -0.158 0.000 0.861 76 S HN 0.606 nan 8.310 nan 0.000 0.456 77 S N 0.506 116.075 115.700 -0.218 0.000 2.571 77 S HA 0.524 5.028 4.470 0.057 0.000 0.238 77 S C -0.914 173.563 174.600 -0.205 0.000 1.153 77 S CA -0.871 57.228 58.200 -0.168 0.000 1.141 77 S CB 0.122 63.251 63.200 -0.118 0.000 1.133 77 S HN 0.271 nan 8.310 nan 0.000 0.464 78 L N 4.663 125.758 121.223 -0.214 0.000 2.540 78 L HA 0.307 4.681 4.340 0.057 0.000 0.276 78 L C 0.662 177.442 176.870 -0.150 0.000 1.212 78 L CA 1.110 55.781 54.840 -0.282 0.000 0.893 78 L CB 0.345 42.177 42.059 -0.378 0.000 1.138 78 L HN 0.627 nan 8.230 nan 0.000 0.491 79 Q N 1.530 121.238 119.800 -0.153 0.000 2.378 79 Q HA 0.421 4.795 4.340 0.057 0.000 0.276 79 Q C 1.135 177.197 176.000 0.103 0.000 1.083 79 Q CA -0.609 55.193 55.803 -0.001 0.000 0.856 79 Q CB 1.383 30.119 28.738 -0.005 0.000 1.383 79 Q HN 0.600 nan 8.270 nan 0.000 0.458 80 S N 0.900 116.714 115.700 0.189 0.000 2.374 80 S HA -0.237 4.267 4.470 0.057 0.000 0.227 80 S C 1.333 176.092 174.600 0.264 0.000 1.037 80 S CA 2.120 60.486 58.200 0.277 0.000 1.024 80 S CB -0.088 63.200 63.200 0.147 0.000 0.861 80 S HN 0.667 nan 8.310 nan 0.000 0.456 81 E N 1.091 121.382 120.200 0.153 0.000 2.347 81 E HA -0.120 4.264 4.350 0.057 0.000 0.196 81 E C 0.603 177.292 176.600 0.148 0.000 1.008 81 E CA 1.053 57.535 56.400 0.138 0.000 0.852 81 E CB -0.231 29.536 29.700 0.111 0.000 0.783 81 E HN 0.416 nan 8.360 nan 0.000 0.505 82 D N 0.835 121.288 120.400 0.088 0.000 2.289 82 D HA -0.020 4.655 4.640 0.057 0.000 0.207 82 D C -0.060 176.284 176.300 0.074 0.000 0.966 82 D CA 0.305 54.369 54.000 0.107 0.000 0.868 82 D CB -0.250 40.503 40.800 -0.079 0.000 0.943 82 D HN 0.163 nan 8.370 nan 0.000 0.514 83 F N 1.369 121.427 119.950 0.179 0.000 2.504 83 F HA 0.314 4.873 4.527 0.053 0.000 0.365 83 F C 1.051 176.928 175.800 0.129 0.000 1.140 83 F CA -0.215 57.883 58.000 0.163 0.000 1.077 83 F CB 0.154 39.212 39.000 0.096 0.000 1.106 83 F HN -0.101 nan 8.300 nan 0.000 0.578 84 A N 2.087 125.064 122.820 0.261 0.000 3.251 84 A HA 0.816 5.170 4.320 0.057 0.000 0.303 84 A C -1.507 176.085 177.584 0.012 0.000 1.144 84 A CA -0.683 51.390 52.037 0.059 0.000 0.606 84 A CB 0.682 19.604 19.000 -0.129 0.000 1.494 84 A HN 0.153 nan 8.150 nan 0.000 0.653 85 V N 0.414 120.219 119.914 -0.183 0.000 2.459 85 V HA 0.558 4.712 4.120 0.057 0.000 0.295 85 V C -1.486 174.331 176.094 -0.461 0.000 1.029 85 V CA -0.246 61.927 62.300 -0.211 0.000 0.874 85 V CB 1.035 32.718 31.823 -0.233 0.000 0.985 85 V HN 0.638 nan 8.190 nan 0.000 0.438 86 Y N 3.524 123.720 120.300 -0.173 0.000 2.352 86 Y HA 0.675 5.261 4.550 0.060 0.000 0.339 86 Y C -0.654 175.230 175.900 -0.027 0.000 0.992 86 Y CA -0.600 57.509 58.100 0.015 0.000 1.100 86 Y CB 1.743 40.303 38.460 0.166 0.000 1.192 86 Y HN 0.530 nan 8.280 nan 0.000 0.458 87 Y N 1.832 122.425 120.300 0.488 0.000 2.409 87 Y HA 0.538 5.116 4.550 0.046 0.000 0.343 87 Y C 0.117 176.248 175.900 0.384 0.000 0.973 87 Y CA -1.535 56.805 58.100 0.400 0.000 1.064 87 Y CB 1.348 39.995 38.460 0.312 0.000 1.207 87 Y HN 0.753 nan 8.280 nan 0.000 0.452 88 c N 1.821 120.552 118.600 0.218 0.000 2.349 88 c HA 0.841 5.445 4.570 0.057 0.000 0.361 88 c C -0.578 173.482 174.090 -0.050 0.000 1.189 88 c CA -0.641 55.502 56.329 -0.310 0.000 2.155 88 c CB 1.384 43.301 42.510 -0.988 0.000 2.336 88 c HN 0.901 nan 8.230 nan 0.000 0.540 89 Q N 1.478 121.158 119.800 -0.201 0.000 2.268 89 Q HA 0.445 4.819 4.340 0.057 0.000 0.266 89 Q C -1.497 174.327 176.000 -0.294 0.000 1.006 89 Q CA -0.065 55.561 55.803 -0.295 0.000 0.824 89 Q CB 2.105 30.610 28.738 -0.389 0.000 1.306 89 Q HN 0.966 nan 8.270 nan 0.000 0.424 90 Q N 2.336 121.947 119.800 -0.315 0.000 2.222 90 Q HA 0.427 4.802 4.340 0.057 0.000 0.252 90 Q C -1.150 174.653 176.000 -0.328 0.000 0.926 90 Q CA -0.261 55.327 55.803 -0.358 0.000 0.899 90 Q CB 0.808 29.391 28.738 -0.259 0.000 1.250 90 Q HN 0.653 nan 8.270 nan 0.000 0.441 91 Y N 0.073 120.080 120.300 -0.488 0.000 2.810 91 Y HA 0.470 5.054 4.550 0.056 0.000 0.255 91 Y C -0.194 175.473 175.900 -0.390 0.000 0.979 91 Y CA -0.770 56.733 58.100 -0.996 0.000 1.106 91 Y CB -0.310 37.374 38.460 -1.294 0.000 1.209 91 Y HN 0.786 nan 8.280 nan 0.000 0.646 92 N N 1.424 120.017 118.700 -0.178 0.000 2.415 92 N HA -0.073 4.701 4.740 0.057 0.000 0.174 92 N C -0.290 175.331 175.510 0.184 0.000 1.048 92 N CA 0.364 53.396 53.050 -0.030 0.000 0.895 92 N CB 0.270 38.690 38.487 -0.112 0.000 1.036 92 N HN 0.604 nan 8.380 nan 0.000 0.449 93 N N 0.219 119.076 118.700 0.262 0.000 2.503 93 N HA -0.059 4.715 4.740 0.057 0.000 0.267 93 N C -0.813 174.947 175.510 0.417 0.000 1.214 93 N CA -0.031 53.181 53.050 0.270 0.000 0.959 93 N CB 0.242 38.830 38.487 0.167 0.000 1.142 93 N HN 0.191 nan 8.380 nan 0.000 0.455 94 W N 2.092 123.437 121.300 0.076 0.000 2.113 94 W HA 0.217 4.911 4.660 0.057 0.000 0.290 94 W C -0.999 175.529 176.519 0.014 0.000 1.033 94 W CA -0.365 57.005 57.345 0.042 0.000 1.156 94 W CB 0.064 29.561 29.460 0.060 0.000 1.109 94 W HN 0.658 nan 8.180 nan 0.000 0.290 95 R N 3.071 123.351 120.500 -0.367 0.000 2.148 95 R HA -0.118 4.256 4.340 0.057 0.000 0.300 95 R C -1.252 175.054 176.300 0.011 0.000 0.998 95 R CA -0.253 55.739 56.100 -0.181 0.000 0.543 95 R CB -2.589 27.657 30.300 -0.090 0.000 1.691 95 R HN 0.255 nan 8.270 nan 0.000 0.360 96 Y N 1.318 121.595 120.300 -0.039 0.000 2.480 96 Y HA 0.420 5.004 4.550 0.056 0.000 0.338 96 Y C 1.778 177.610 175.900 -0.113 0.000 1.220 96 Y CA 0.047 58.105 58.100 -0.070 0.000 1.430 96 Y CB 0.587 39.005 38.460 -0.071 0.000 1.311 96 Y HN 0.425 nan 8.280 nan 0.000 0.575 97 T N -0.468 114.074 114.554 -0.020 0.000 2.900 97 T HA 0.741 5.125 4.350 0.057 0.000 0.303 97 T C -1.084 173.478 174.700 -0.229 0.000 1.142 97 T CA -0.939 61.127 62.100 -0.057 0.000 1.007 97 T CB 1.239 70.120 68.868 0.021 0.000 1.156 97 T HN 0.200 nan 8.240 nan 0.000 0.490 98 F N 0.355 120.305 119.950 0.000 0.000 2.483 98 F HA 0.732 5.298 4.527 0.065 0.000 0.329 98 F C 1.288 177.108 175.800 0.034 0.000 1.064 98 F CA -0.495 57.500 58.000 -0.008 0.000 0.986 98 F CB 1.582 40.530 39.000 -0.086 0.000 1.218 98 F HN 1.010 nan 8.300 nan 0.000 0.484 99 G N -0.036 108.935 108.800 0.285 0.000 2.562 99 G HA2 0.274 4.268 3.960 0.057 0.000 0.275 99 G HA3 0.274 4.268 3.960 0.057 0.000 0.275 99 G C -0.049 175.044 174.900 0.321 0.000 1.196 99 G CA -0.319 44.918 45.100 0.229 0.000 0.908 99 G HN 0.565 nan 8.290 nan 0.000 0.524 100 Q N -0.431 119.521 119.800 0.253 0.000 2.415 100 Q HA 0.341 4.715 4.340 0.057 0.000 0.206 100 Q C 1.053 177.253 176.000 0.332 0.000 0.946 100 Q CA 0.862 56.826 55.803 0.268 0.000 0.951 100 Q CB -0.595 28.245 28.738 0.169 0.000 1.026 100 Q HN 1.398 nan 8.270 nan 0.000 0.510 101 G N -0.904 108.086 108.800 0.317 0.000 2.712 101 G HA2 -0.159 3.836 3.960 0.057 0.000 0.686 101 G HA3 -0.159 3.836 3.960 0.057 0.000 0.686 101 G C -0.728 174.201 174.900 0.049 0.000 1.321 101 G CA -0.350 44.767 45.100 0.028 0.000 0.813 101 G HN 0.133 nan 8.290 nan 0.000 0.599 102 T N 1.055 115.626 114.554 0.029 0.000 2.890 102 T HA 0.554 4.938 4.350 0.057 0.000 0.295 102 T C 0.340 175.112 174.700 0.119 0.000 0.993 102 T CA -0.586 61.580 62.100 0.110 0.000 0.979 102 T CB 1.335 70.307 68.868 0.173 0.000 0.967 102 T HN 0.765 nan 8.240 nan 0.000 0.441 103 R N 3.195 123.761 120.500 0.110 0.000 2.254 103 R HA 0.519 4.894 4.340 0.057 0.000 0.318 103 R C -0.971 175.451 176.300 0.203 0.000 1.031 103 R CA -0.714 55.471 56.100 0.142 0.000 0.905 103 R CB 0.323 30.693 30.300 0.117 0.000 1.050 103 R HN 0.314 nan 8.270 nan 0.000 0.456 104 L N 4.275 125.667 121.223 0.283 0.000 2.265 104 L HA 0.345 4.719 4.340 0.057 0.000 0.289 104 L C -0.395 176.748 176.870 0.454 0.000 1.033 104 L CA 0.161 55.191 54.840 0.316 0.000 0.814 104 L CB 1.176 43.407 42.059 0.286 0.000 1.203 104 L HN 0.732 nan 8.230 nan 0.000 0.423 105 E N 4.598 125.047 120.200 0.415 0.000 2.235 105 E HA 0.413 4.797 4.350 0.057 0.000 0.265 105 E C -0.957 175.768 176.600 0.208 0.000 0.940 105 E CA -0.850 55.754 56.400 0.340 0.000 0.819 105 E CB 1.592 31.475 29.700 0.305 0.000 1.206 105 E HN 0.549 nan 8.360 nan 0.000 0.409 106 I N 2.969 123.402 120.570 -0.228 0.000 2.416 106 I HA 0.123 4.327 4.170 0.057 0.000 0.288 106 I C 0.434 176.461 176.117 -0.151 0.000 1.051 106 I CA -0.148 60.855 61.300 -0.495 0.000 1.375 106 I CB 0.703 38.239 38.000 -0.773 0.000 1.407 106 I HN 0.343 nan 8.210 nan 0.000 0.516 107 K N 8.060 128.416 120.400 -0.072 0.000 2.258 107 K HA 0.455 4.810 4.320 0.057 0.000 0.284 107 K C -0.346 176.102 176.600 -0.253 0.000 1.051 107 K CA -0.457 55.802 56.287 -0.047 0.000 0.923 107 K CB 0.763 33.302 32.500 0.065 0.000 1.046 107 K HN 0.719 nan 8.250 nan 0.000 0.474 108 R N 0.596 120.777 120.500 -0.531 0.000 2.906 108 R HA 0.413 4.788 4.340 0.057 0.000 0.258 108 R C -0.939 175.169 176.300 -0.320 0.000 1.156 108 R CA -0.989 54.834 56.100 -0.461 0.000 0.996 108 R CB 0.262 30.209 30.300 -0.587 0.000 1.259 108 R HN 0.548 nan 8.270 nan 0.000 0.462 109 T N -0.860 113.593 114.554 -0.168 0.000 2.898 109 T HA 0.287 4.671 4.350 0.057 0.000 0.301 109 T C 0.620 175.373 174.700 0.088 0.000 1.049 109 T CA -0.824 61.265 62.100 -0.018 0.000 1.095 109 T CB 0.953 69.818 68.868 -0.004 0.000 0.976 109 T HN 0.314 nan 8.240 nan 0.000 0.539 110 V N 1.810 121.836 119.914 0.187 0.000 2.694 110 V HA 0.436 4.590 4.120 0.057 0.000 0.306 110 V C 0.722 176.957 176.094 0.236 0.000 1.054 110 V CA 0.213 62.685 62.300 0.287 0.000 1.161 110 V CB -0.070 31.880 31.823 0.211 0.000 0.916 110 V HN 1.270 nan 8.190 nan 0.000 0.490 111 A N 4.369 127.375 122.820 0.311 0.000 2.402 111 A HA 0.812 5.167 4.320 0.057 0.000 0.291 111 A C -0.125 177.572 177.584 0.189 0.000 1.051 111 A CA -0.157 52.004 52.037 0.207 0.000 0.716 111 A CB 1.279 20.377 19.000 0.164 0.000 1.223 111 A HN 1.352 nan 8.150 nan 0.000 0.425 112 A N 4.283 127.171 122.820 0.114 0.000 2.407 112 A HA 0.717 5.071 4.320 0.057 0.000 0.248 112 A C -2.079 175.477 177.584 -0.046 0.000 1.082 112 A CA -1.113 50.928 52.037 0.007 0.000 0.785 112 A CB -0.244 18.781 19.000 0.041 0.000 1.020 112 A HN 0.619 nan 8.150 nan 0.000 0.489 113 P HA 0.272 nan 4.420 nan 0.000 0.278 113 P C -0.495 176.763 177.300 -0.071 0.000 1.258 113 P CA -0.325 62.744 63.100 -0.052 0.000 0.811 113 P CB 1.115 32.664 31.700 -0.252 0.000 1.063 114 S N -0.123 115.570 115.700 -0.012 0.000 2.541 114 S HA 0.423 4.927 4.470 0.057 0.000 0.283 114 S C -0.072 174.375 174.600 -0.255 0.000 1.196 114 S CA -0.558 57.554 58.200 -0.146 0.000 1.062 114 S CB 0.724 63.933 63.200 0.015 0.000 1.009 114 S HN 0.206 nan 8.310 nan 0.000 0.502 115 V N 3.788 123.388 119.914 -0.523 0.000 2.555 115 V HA 0.659 4.813 4.120 0.057 0.000 0.302 115 V C -1.110 174.548 176.094 -0.727 0.000 1.038 115 V CA -0.619 61.432 62.300 -0.415 0.000 0.887 115 V CB 0.976 32.629 31.823 -0.284 0.000 0.991 115 V HN 0.793 nan 8.190 nan 0.000 0.434 116 F N 3.681 123.571 119.950 -0.100 0.000 2.591 116 F HA 0.664 5.223 4.527 0.054 0.000 0.309 116 F C -0.360 175.274 175.800 -0.278 0.000 1.098 116 F CA -0.555 57.309 58.000 -0.227 0.000 0.937 116 F CB 1.994 40.813 39.000 -0.301 0.000 1.250 116 F HN 0.334 nan 8.300 nan 0.000 0.447 117 I N 2.293 122.759 120.570 -0.174 0.000 2.530 117 I HA 0.586 4.790 4.170 0.057 0.000 0.297 117 I C -1.724 174.189 176.117 -0.340 0.000 1.011 117 I CA -0.762 60.500 61.300 -0.063 0.000 1.107 117 I CB 1.482 39.582 38.000 0.167 0.000 1.285 117 I HN 0.463 nan 8.210 nan 0.000 0.436 118 F N 7.969 128.000 119.950 0.135 0.000 2.445 118 F HA 0.509 5.070 4.527 0.056 0.000 0.348 118 F C -2.138 173.580 175.800 -0.136 0.000 1.125 118 F CA -2.108 55.880 58.000 -0.020 0.000 0.983 118 F CB 1.281 40.283 39.000 0.003 0.000 1.198 118 F HN 0.245 nan 8.300 nan 0.000 0.436 119 P HA 0.206 nan 4.420 nan 0.000 0.274 119 P C -2.655 174.514 177.300 -0.217 0.000 1.246 119 P CA -1.501 61.290 63.100 -0.515 0.000 0.795 119 P CB 0.341 31.327 31.700 -1.190 0.000 1.006 120 P HA 0.027 nan 4.420 nan 0.000 0.272 120 P C 0.100 177.308 177.300 -0.154 0.000 1.223 120 P CA 0.114 63.069 63.100 -0.243 0.000 0.784 120 P CB 0.344 31.778 31.700 -0.443 0.000 0.923 121 S N 0.762 116.396 115.700 -0.111 0.000 2.632 121 S HA 0.138 4.642 4.470 0.057 0.000 0.267 121 S C 0.869 175.439 174.600 -0.050 0.000 1.276 121 S CA -0.528 57.632 58.200 -0.068 0.000 0.998 121 S CB 0.439 63.602 63.200 -0.061 0.000 0.953 121 S HN 0.381 nan 8.310 nan 0.000 0.547 122 D N 0.639 121.026 120.400 -0.023 0.000 2.178 122 D HA -0.118 4.556 4.640 0.057 0.000 0.202 122 D C 1.614 177.905 176.300 -0.014 0.000 0.974 122 D CA 1.187 55.184 54.000 -0.005 0.000 0.841 122 D CB -0.257 40.547 40.800 0.006 0.000 0.953 122 D HN 0.858 nan 8.370 nan 0.000 0.478 123 E N 0.811 120.996 120.200 -0.024 0.000 2.077 123 E HA -0.234 4.150 4.350 0.057 0.000 0.193 123 E C 2.068 178.648 176.600 -0.033 0.000 0.989 123 E CA 0.993 57.377 56.400 -0.026 0.000 0.800 123 E CB 0.073 29.754 29.700 -0.032 0.000 0.746 123 E HN 0.243 nan 8.360 nan 0.000 0.452 124 Q N -0.248 119.523 119.800 -0.049 0.000 2.123 124 Q HA -0.140 4.234 4.340 0.057 0.000 0.199 124 Q C 2.121 178.089 176.000 -0.053 0.000 0.966 124 Q CA 0.594 56.362 55.803 -0.059 0.000 0.845 124 Q CB 0.101 28.787 28.738 -0.086 0.000 0.907 124 Q HN 0.255 nan 8.270 nan 0.000 0.439 125 L N 1.476 122.671 121.223 -0.047 0.000 2.012 125 L HA -0.184 4.190 4.340 0.057 0.000 0.210 125 L C 2.140 179.009 176.870 -0.002 0.000 1.073 125 L CA 1.859 56.687 54.840 -0.019 0.000 0.748 125 L CB -0.947 41.122 42.059 0.017 0.000 0.891 125 L HN 0.218 nan 8.230 nan 0.000 0.431 126 K N -0.782 119.616 120.400 -0.003 0.000 2.218 126 K HA -0.130 4.224 4.320 0.057 0.000 0.205 126 K C 1.826 178.424 176.600 -0.004 0.000 1.046 126 K CA 1.444 57.732 56.287 0.001 0.000 0.933 126 K CB -0.148 32.350 32.500 -0.002 0.000 0.728 126 K HN 0.245 nan 8.250 nan 0.000 0.454 127 S N -0.746 114.947 115.700 -0.012 0.000 2.603 127 S HA 0.086 4.590 4.470 0.057 0.000 0.220 127 S C 1.275 175.869 174.600 -0.011 0.000 0.967 127 S CA 0.591 58.783 58.200 -0.014 0.000 0.920 127 S CB 0.652 63.840 63.200 -0.022 0.000 0.773 127 S HN 0.614 nan 8.310 nan 0.000 0.529 128 G N 1.500 110.296 108.800 -0.006 0.000 2.213 128 G HA2 -0.237 3.757 3.960 0.057 0.000 0.226 128 G HA3 -0.237 3.757 3.960 0.057 0.000 0.226 128 G C 0.306 175.203 174.900 -0.005 0.000 0.992 128 G CA 0.175 45.275 45.100 0.000 0.000 0.632 128 G HN 0.780 nan 8.290 nan 0.000 0.511 129 T N -2.092 112.447 114.554 -0.025 0.000 2.930 129 T HA 0.912 5.296 4.350 0.057 0.000 0.290 129 T C -0.402 174.243 174.700 -0.092 0.000 1.052 129 T CA 0.205 62.279 62.100 -0.043 0.000 1.017 129 T CB 2.457 71.297 68.868 -0.047 0.000 1.137 129 T HN 1.877 nan 8.240 nan 0.000 0.511 130 A N 1.236 123.973 122.820 -0.138 0.000 2.414 130 A HA 0.687 5.041 4.320 0.057 0.000 0.286 130 A C -0.413 177.003 177.584 -0.281 0.000 1.073 130 A CA -0.782 51.080 52.037 -0.292 0.000 0.727 130 A CB 1.277 19.989 19.000 -0.481 0.000 1.215 130 A HN 0.761 nan 8.150 nan 0.000 0.430 131 S N 1.066 116.613 115.700 -0.255 0.000 2.449 131 S HA 0.576 5.080 4.470 0.057 0.000 0.310 131 S C -0.287 174.197 174.600 -0.194 0.000 1.096 131 S CA -0.503 57.580 58.200 -0.194 0.000 1.095 131 S CB 1.475 64.605 63.200 -0.117 0.000 1.007 131 S HN 0.636 nan 8.310 nan 0.000 0.474 132 V N 4.036 123.833 119.914 -0.195 0.000 2.394 132 V HA 0.449 4.603 4.120 0.057 0.000 0.282 132 V C -0.201 175.967 176.094 0.123 0.000 1.031 132 V CA -0.632 61.634 62.300 -0.056 0.000 0.881 132 V CB 1.395 33.150 31.823 -0.113 0.000 0.982 132 V HN 0.668 nan 8.190 nan 0.000 0.451 133 V N 4.008 124.116 119.914 0.324 0.000 2.483 133 V HA 0.420 4.574 4.120 0.057 0.000 0.295 133 V C -0.108 176.341 176.094 0.593 0.000 1.035 133 V CA -0.497 62.070 62.300 0.445 0.000 0.896 133 V CB 1.769 33.790 31.823 0.330 0.000 0.986 133 V HN 1.001 nan 8.190 nan 0.000 0.447 134 c N 7.053 125.985 118.600 0.553 0.000 2.345 134 c HA 0.663 5.267 4.570 0.057 0.000 0.323 134 c C -0.549 173.697 174.090 0.261 0.000 1.276 134 c CA -0.575 55.929 56.329 0.292 0.000 1.543 134 c CB 0.187 42.664 42.510 -0.054 0.000 2.211 134 c HN 0.917 nan 8.230 nan 0.000 0.493 135 L N 6.319 127.707 121.223 0.276 0.000 2.329 135 L HA 0.719 5.093 4.340 0.057 0.000 0.279 135 L C -1.562 175.446 176.870 0.231 0.000 1.014 135 L CA -0.502 54.524 54.840 0.310 0.000 0.814 135 L CB 1.691 44.032 42.059 0.470 0.000 1.257 135 L HN 0.639 nan 8.230 nan 0.000 0.424 136 L N 4.768 126.113 121.223 0.204 0.000 2.345 136 L HA 0.416 4.790 4.340 0.057 0.000 0.274 136 L C -0.347 176.729 176.870 0.343 0.000 0.999 136 L CA -0.152 54.760 54.840 0.121 0.000 0.849 136 L CB 1.289 43.262 42.059 -0.143 0.000 1.220 136 L HN 0.543 nan 8.230 nan 0.000 0.422 137 N N 1.949 120.849 118.700 0.333 0.000 2.479 137 N HA 0.297 5.071 4.740 0.057 0.000 0.285 137 N C -0.433 175.266 175.510 0.316 0.000 1.075 137 N CA -0.279 52.974 53.050 0.337 0.000 0.967 137 N CB 0.583 39.283 38.487 0.355 0.000 1.137 137 N HN 0.431 nan 8.380 nan 0.000 0.472 138 N N 1.456 120.281 118.700 0.209 0.000 2.676 138 N HA -0.235 4.539 4.740 0.057 0.000 0.290 138 N C -1.476 174.119 175.510 0.142 0.000 1.109 138 N CA 0.980 54.082 53.050 0.087 0.000 0.779 138 N CB -1.192 37.333 38.487 0.064 0.000 0.947 138 N HN 0.425 nan 8.380 nan 0.000 0.566 139 F N -0.996 118.991 119.950 0.061 0.000 2.598 139 F HA 0.855 5.413 4.527 0.053 0.000 0.327 139 F C -0.515 175.422 175.800 0.228 0.000 1.057 139 F CA -1.512 56.490 58.000 0.003 0.000 0.957 139 F CB 1.444 40.265 39.000 -0.298 0.000 1.278 139 F HN 0.083 nan 8.300 nan 0.000 0.484 140 Y N 2.013 122.500 120.300 0.310 0.000 2.480 140 Y HA 0.513 5.096 4.550 0.055 0.000 0.329 140 Y C -2.937 173.230 175.900 0.446 0.000 1.127 140 Y CA -2.232 56.070 58.100 0.337 0.000 1.037 140 Y CB 2.439 41.001 38.460 0.170 0.000 1.320 140 Y HN 0.545 nan 8.280 nan 0.000 0.446 141 P HA 0.157 nan 4.420 nan 0.000 0.286 141 P C 0.124 177.274 177.300 -0.251 0.000 1.293 141 P CA -0.005 62.547 63.100 -0.914 0.000 0.770 141 P CB 1.073 32.381 31.700 -0.653 0.000 1.206 142 R N -0.545 119.647 120.500 -0.514 0.000 2.152 142 R HA -0.097 4.278 4.340 0.057 0.000 0.232 142 R C 0.105 176.390 176.300 -0.024 0.000 1.117 142 R CA 1.025 56.825 56.100 -0.500 0.000 0.981 142 R CB -0.294 29.413 30.300 -0.988 0.000 0.870 142 R HN 0.447 nan 8.270 nan 0.000 0.451 143 E N 0.366 120.529 120.200 -0.061 0.000 2.366 143 E HA 0.266 4.650 4.350 0.057 0.000 0.266 143 E C -0.832 175.796 176.600 0.047 0.000 1.015 143 E CA 0.441 56.826 56.400 -0.025 0.000 0.906 143 E CB 1.416 31.063 29.700 -0.088 0.000 0.979 143 E HN 0.382 nan 8.360 nan 0.000 0.443 144 A N 3.077 125.913 122.820 0.026 0.000 2.610 144 A HA 0.712 5.066 4.320 0.057 0.000 0.291 144 A C -1.211 176.339 177.584 -0.057 0.000 1.086 144 A CA -0.886 51.137 52.037 -0.024 0.000 0.677 144 A CB 1.629 20.521 19.000 -0.180 0.000 1.278 144 A HN 0.418 nan 8.150 nan 0.000 0.414 145 K N 0.945 121.295 120.400 -0.083 0.000 2.507 145 K HA 0.652 5.007 4.320 0.057 0.000 0.251 145 K C -1.943 174.592 176.600 -0.107 0.000 0.943 145 K CA -0.416 55.828 56.287 -0.073 0.000 0.794 145 K CB 2.032 34.496 32.500 -0.060 0.000 1.188 145 K HN 0.508 nan 8.250 nan 0.000 0.428 146 V N 3.677 123.531 119.914 -0.099 0.000 2.459 146 V HA 0.333 4.487 4.120 0.057 0.000 0.295 146 V C -0.776 175.229 176.094 -0.148 0.000 1.029 146 V CA -0.705 61.492 62.300 -0.172 0.000 0.874 146 V CB 1.534 33.249 31.823 -0.181 0.000 0.985 146 V HN 0.777 nan 8.190 nan 0.000 0.438 147 Q N 3.221 122.895 119.800 -0.211 0.000 2.325 147 Q HA 0.459 4.833 4.340 0.057 0.000 0.270 147 Q C -1.686 174.214 176.000 -0.166 0.000 1.020 147 Q CA -0.237 55.499 55.803 -0.112 0.000 0.785 147 Q CB 1.514 30.207 28.738 -0.075 0.000 1.259 147 Q HN 0.689 nan 8.270 nan 0.000 0.452 148 W N 3.457 124.760 121.300 0.004 0.000 2.417 148 W HA 0.505 5.194 4.660 0.049 0.000 0.317 148 W C -0.154 176.351 176.519 -0.024 0.000 1.121 148 W CA -0.483 56.869 57.345 0.011 0.000 1.208 148 W CB 1.279 30.762 29.460 0.038 0.000 1.253 148 W HN 0.286 nan 8.180 nan 0.000 0.533 149 K N 2.647 123.191 120.400 0.240 0.000 2.471 149 K HA 0.546 4.901 4.320 0.057 0.000 0.252 149 K C -1.424 175.157 176.600 -0.031 0.000 0.938 149 K CA -0.982 55.343 56.287 0.062 0.000 0.796 149 K CB 2.394 34.891 32.500 -0.004 0.000 1.161 149 K HN 0.132 nan 8.250 nan 0.000 0.425 150 V N 3.413 123.224 119.914 -0.172 0.000 2.326 150 V HA 0.129 4.283 4.120 0.057 0.000 0.281 150 V C -0.306 175.562 176.094 -0.377 0.000 1.015 150 V CA -0.610 61.420 62.300 -0.450 0.000 0.823 150 V CB 1.040 32.510 31.823 -0.588 0.000 1.009 150 V HN 0.886 nan 8.190 nan 0.000 0.436 151 D N 4.268 124.470 120.400 -0.330 0.000 2.800 151 D HA -0.186 4.488 4.640 0.057 0.000 0.232 151 D C 0.915 177.139 176.300 -0.127 0.000 1.137 151 D CA 1.059 54.945 54.000 -0.190 0.000 0.718 151 D CB -0.840 39.883 40.800 -0.128 0.000 1.084 151 D HN 0.840 nan 8.370 nan 0.000 0.432 152 N N -2.831 115.798 118.700 -0.119 0.000 2.909 152 N HA -0.221 4.554 4.740 0.057 0.000 0.242 152 N C 0.133 175.604 175.510 -0.066 0.000 0.975 152 N CA 1.383 54.387 53.050 -0.077 0.000 0.921 152 N CB -1.218 37.234 38.487 -0.059 0.000 1.112 152 N HN 0.606 nan 8.380 nan 0.000 0.581 153 A N 1.122 123.890 122.820 -0.086 0.000 2.289 153 A HA 0.522 4.876 4.320 0.057 0.000 0.298 153 A C 0.581 178.137 177.584 -0.047 0.000 1.208 153 A CA -0.408 51.589 52.037 -0.067 0.000 0.845 153 A CB 0.546 19.494 19.000 -0.088 0.000 1.125 153 A HN 0.159 nan 8.150 nan 0.000 0.517 154 L N 3.064 124.275 121.223 -0.021 0.000 2.462 154 L HA 0.126 4.500 4.340 0.057 0.000 0.272 154 L C 0.492 177.373 176.870 0.018 0.000 1.166 154 L CA 0.593 55.437 54.840 0.006 0.000 0.880 154 L CB 0.073 42.135 42.059 0.006 0.000 1.142 154 L HN 0.700 nan 8.230 nan 0.000 0.473 155 Q N 2.398 122.234 119.800 0.059 0.000 2.193 155 Q HA 0.682 5.056 4.340 0.057 0.000 0.246 155 Q C -0.221 175.827 176.000 0.080 0.000 0.959 155 Q CA -0.418 55.423 55.803 0.064 0.000 0.904 155 Q CB 2.264 31.061 28.738 0.098 0.000 1.238 155 Q HN 0.744 nan 8.270 nan 0.000 0.469 156 S N -2.732 113.002 115.700 0.057 0.000 2.580 156 S HA 0.539 5.044 4.470 0.057 0.000 0.281 156 S C 0.237 174.859 174.600 0.038 0.000 1.129 156 S CA -0.113 58.122 58.200 0.057 0.000 0.862 156 S CB 1.067 64.294 63.200 0.044 0.000 1.090 156 S HN 1.034 nan 8.310 nan 0.000 0.451 157 G N 1.989 110.813 108.800 0.040 0.000 2.159 157 G HA2 -0.279 3.715 3.960 0.057 0.000 0.256 157 G HA3 -0.279 3.715 3.960 0.057 0.000 0.256 157 G C 0.051 174.960 174.900 0.016 0.000 0.977 157 G CA 0.630 45.746 45.100 0.027 0.000 0.652 157 G HN 1.810 nan 8.290 nan 0.000 0.531 158 N N -0.333 118.372 118.700 0.008 0.000 2.305 158 N HA 0.393 5.167 4.740 0.057 0.000 0.248 158 N C 0.094 175.569 175.510 -0.058 0.000 1.290 158 N CA 0.563 53.599 53.050 -0.024 0.000 0.873 158 N CB 0.278 38.741 38.487 -0.040 0.000 1.261 158 N HN 0.898 nan 8.380 nan 0.000 0.504 159 S N -1.006 114.690 115.700 -0.007 0.000 2.595 159 S HA 0.639 5.144 4.470 0.057 0.000 0.281 159 S C -1.106 173.534 174.600 0.068 0.000 1.117 159 S CA -0.788 57.418 58.200 0.009 0.000 0.873 159 S CB 2.205 65.454 63.200 0.083 0.000 1.108 159 S HN 0.110 nan 8.310 nan 0.000 0.477 160 Q N 0.383 120.234 119.800 0.085 0.000 2.337 160 Q HA 0.520 4.894 4.340 0.057 0.000 0.270 160 Q C -1.237 174.837 176.000 0.125 0.000 1.043 160 Q CA -0.472 55.383 55.803 0.087 0.000 0.794 160 Q CB 2.597 31.369 28.738 0.057 0.000 1.281 160 Q HN 0.717 nan 8.270 nan 0.000 0.446 161 E N 0.724 120.993 120.200 0.115 0.000 2.202 161 E HA 0.604 4.988 4.350 0.057 0.000 0.272 161 E C -1.185 175.478 176.600 0.105 0.000 0.951 161 E CA -0.500 55.975 56.400 0.124 0.000 0.813 161 E CB 2.023 31.791 29.700 0.114 0.000 1.151 161 E HN 0.324 nan 8.360 nan 0.000 0.398 162 S N 1.444 117.214 115.700 0.117 0.000 2.575 162 S HA 0.502 5.007 4.470 0.057 0.000 0.278 162 S C -1.495 173.182 174.600 0.128 0.000 1.139 162 S CA -0.633 57.630 58.200 0.105 0.000 0.954 162 S CB 1.173 64.428 63.200 0.092 0.000 1.054 162 S HN 0.221 nan 8.310 nan 0.000 0.483 163 V N 3.891 123.878 119.914 0.122 0.000 2.588 163 V HA 0.565 4.719 4.120 0.057 0.000 0.304 163 V C 0.743 176.920 176.094 0.138 0.000 1.042 163 V CA -0.835 61.555 62.300 0.150 0.000 0.877 163 V CB 1.660 33.567 31.823 0.139 0.000 0.996 163 V HN 1.006 nan 8.190 nan 0.000 0.425 164 T N 1.031 115.672 114.554 0.145 0.000 2.698 164 T HA 0.366 4.751 4.350 0.057 0.000 0.295 164 T C 0.090 174.877 174.700 0.145 0.000 1.007 164 T CA -0.554 61.611 62.100 0.109 0.000 0.980 164 T CB 0.826 69.732 68.868 0.063 0.000 1.036 164 T HN 0.603 nan 8.240 nan 0.000 0.526 165 E N 0.340 120.588 120.200 0.080 0.000 2.342 165 E HA 0.123 4.507 4.350 0.057 0.000 0.257 165 E C 0.101 176.658 176.600 -0.072 0.000 1.150 165 E CA -0.423 56.022 56.400 0.074 0.000 0.926 165 E CB 0.538 30.260 29.700 0.037 0.000 1.074 165 E HN 0.711 nan 8.360 nan 0.000 0.449 166 Q N 1.299 120.983 119.800 -0.193 0.000 2.274 166 Q HA -0.053 4.321 4.340 0.057 0.000 0.280 166 Q C -0.621 175.182 176.000 -0.329 0.000 1.047 166 Q CA 0.133 55.581 55.803 -0.591 0.000 0.907 166 Q CB 0.408 28.834 28.738 -0.521 0.000 1.171 166 Q HN 0.331 nan 8.270 nan 0.000 0.381 167 D N 1.161 121.358 120.400 -0.339 0.000 2.488 167 D HA -0.079 4.595 4.640 0.057 0.000 0.238 167 D C 0.790 176.987 176.300 -0.171 0.000 1.138 167 D CA 0.576 54.457 54.000 -0.198 0.000 0.873 167 D CB 0.808 41.503 40.800 -0.174 0.000 1.183 167 D HN 0.570 nan 8.370 nan 0.000 0.458 168 S N 2.719 118.352 115.700 -0.111 0.000 2.561 168 S HA -0.016 4.489 4.470 0.057 0.000 0.225 168 S C 1.139 175.689 174.600 -0.083 0.000 0.977 168 S CA 0.413 58.560 58.200 -0.088 0.000 0.926 168 S CB 0.094 63.266 63.200 -0.047 0.000 0.769 168 S HN 0.495 nan 8.310 nan 0.000 0.533 169 K N 0.922 121.270 120.400 -0.087 0.000 2.306 169 K HA 0.099 4.453 4.320 0.057 0.000 0.200 169 K C 0.660 177.207 176.600 -0.089 0.000 1.083 169 K CA 1.014 57.258 56.287 -0.073 0.000 0.959 169 K CB 0.101 32.569 32.500 -0.053 0.000 0.994 169 K HN 0.512 nan 8.250 nan 0.000 0.492 170 D N -0.858 119.478 120.400 -0.107 0.000 2.479 170 D HA 0.084 4.758 4.640 0.057 0.000 0.218 170 D C -0.327 175.873 176.300 -0.166 0.000 1.177 170 D CA -0.164 53.768 54.000 -0.114 0.000 0.830 170 D CB 0.627 41.380 40.800 -0.078 0.000 1.014 170 D HN -0.136 nan 8.370 nan 0.000 0.503 171 S N -0.578 114.994 115.700 -0.213 0.000 3.473 171 S HA -0.191 4.313 4.470 0.057 0.000 0.339 171 S C 0.594 175.026 174.600 -0.281 0.000 1.148 171 S CA 1.183 59.209 58.200 -0.290 0.000 0.969 171 S CB -2.427 60.571 63.200 -0.336 0.000 0.936 171 S HN 0.859 nan 8.310 nan 0.000 0.530 172 T N -1.754 112.649 114.554 -0.253 0.000 2.937 172 T HA 0.777 5.161 4.350 0.057 0.000 0.283 172 T C -0.354 174.061 174.700 -0.476 0.000 1.012 172 T CA -0.695 61.286 62.100 -0.198 0.000 0.997 172 T CB 1.116 69.926 68.868 -0.097 0.000 1.136 172 T HN 0.153 nan 8.240 nan 0.000 0.551 173 Y N -0.849 119.187 120.300 -0.440 0.000 2.562 173 Y HA 0.673 5.243 4.550 0.033 0.000 0.343 173 Y C 0.424 175.875 175.900 -0.748 0.000 1.025 173 Y CA -0.857 56.896 58.100 -0.579 0.000 1.082 173 Y CB 2.668 40.700 38.460 -0.713 0.000 1.264 173 Y HN 0.738 nan 8.280 nan 0.000 0.478 174 S N 2.008 117.643 115.700 -0.108 0.000 2.548 174 S HA 0.745 5.250 4.470 0.057 0.000 0.286 174 S C -1.731 173.074 174.600 0.342 0.000 1.098 174 S CA -0.768 57.547 58.200 0.191 0.000 0.930 174 S CB 1.722 65.007 63.200 0.141 0.000 1.070 174 S HN 0.580 nan 8.310 nan 0.000 0.480 175 L N 2.246 123.754 121.223 0.474 0.000 2.472 175 L HA 0.798 5.172 4.340 0.057 0.000 0.260 175 L C -1.020 175.991 176.870 0.236 0.000 0.963 175 L CA -0.313 54.729 54.840 0.336 0.000 0.829 175 L CB 2.040 44.335 42.059 0.395 0.000 1.348 175 L HN 0.788 nan 8.230 nan 0.000 0.408 176 S N 1.825 117.641 115.700 0.193 0.000 2.536 176 S HA 0.740 5.245 4.470 0.057 0.000 0.298 176 S C -0.832 173.887 174.600 0.198 0.000 1.083 176 S CA -0.577 57.739 58.200 0.194 0.000 0.995 176 S CB 1.870 65.173 63.200 0.172 0.000 1.058 176 S HN 0.679 nan 8.310 nan 0.000 0.488 177 S N 1.590 117.446 115.700 0.260 0.000 2.605 177 S HA 0.638 5.143 4.470 0.057 0.000 0.308 177 S C -1.022 173.875 174.600 0.494 0.000 1.113 177 S CA -0.447 57.966 58.200 0.354 0.000 1.049 177 S CB 1.032 64.451 63.200 0.364 0.000 1.001 177 S HN 0.811 nan 8.310 nan 0.000 0.480 178 T N 5.348 120.086 114.554 0.307 0.000 2.770 178 T HA 0.421 4.805 4.350 0.057 0.000 0.283 178 T C -0.631 174.016 174.700 -0.088 0.000 0.988 178 T CA -0.383 61.804 62.100 0.144 0.000 0.957 178 T CB 0.935 69.846 68.868 0.071 0.000 0.930 178 T HN 0.569 nan 8.240 nan 0.000 0.443 179 L N 4.296 125.254 121.223 -0.441 0.000 2.265 179 L HA 0.496 4.870 4.340 0.057 0.000 0.288 179 L C -0.136 176.534 176.870 -0.334 0.000 1.058 179 L CA 0.292 54.734 54.840 -0.664 0.000 0.809 179 L CB 0.800 42.063 42.059 -1.327 0.000 1.179 179 L HN 0.585 nan 8.230 nan 0.000 0.429 180 T N 6.704 121.134 114.554 -0.206 0.000 2.791 180 T HA 0.671 5.055 4.350 0.057 0.000 0.288 180 T C -0.374 174.277 174.700 -0.081 0.000 0.999 180 T CA -0.318 61.706 62.100 -0.126 0.000 0.952 180 T CB 0.617 69.438 68.868 -0.079 0.000 0.938 180 T HN 0.414 nan 8.240 nan 0.000 0.444 181 L N 1.576 122.763 121.223 -0.060 0.000 2.303 181 L HA 0.679 5.053 4.340 0.057 0.000 0.256 181 L C 0.544 177.423 176.870 0.015 0.000 1.034 181 L CA -1.308 53.538 54.840 0.009 0.000 0.832 181 L CB 1.917 44.030 42.059 0.091 0.000 1.403 181 L HN 0.629 nan 8.230 nan 0.000 0.419 182 S N -0.781 114.949 115.700 0.050 0.000 2.603 182 S HA 0.160 4.664 4.470 0.057 0.000 0.268 182 S C 0.707 175.355 174.600 0.081 0.000 1.317 182 S CA -0.541 57.686 58.200 0.046 0.000 1.012 182 S CB 1.190 64.419 63.200 0.048 0.000 0.926 182 S HN 0.722 nan 8.310 nan 0.000 0.539 183 K N 0.709 121.147 120.400 0.063 0.000 2.280 183 K HA -0.094 4.260 4.320 0.057 0.000 0.202 183 K C 1.984 178.664 176.600 0.133 0.000 1.047 183 K CA 1.173 57.521 56.287 0.103 0.000 0.942 183 K CB -0.784 31.753 32.500 0.062 0.000 0.739 183 K HN 0.792 nan 8.250 nan 0.000 0.457 184 A N 1.308 124.182 122.820 0.089 0.000 1.929 184 A HA -0.133 4.221 4.320 0.057 0.000 0.216 184 A C 1.538 179.167 177.584 0.075 0.000 1.176 184 A CA 1.678 53.755 52.037 0.067 0.000 0.628 184 A CB -0.241 18.784 19.000 0.043 0.000 0.816 184 A HN 0.297 nan 8.150 nan 0.000 0.444 185 D N -2.026 118.446 120.400 0.121 0.000 2.234 185 D HA -0.050 4.624 4.640 0.057 0.000 0.205 185 D C 1.570 178.037 176.300 0.279 0.000 0.962 185 D CA 0.878 54.975 54.000 0.163 0.000 0.855 185 D CB -0.366 40.553 40.800 0.198 0.000 0.951 185 D HN 0.539 nan 8.370 nan 0.000 0.500 186 Y N 2.442 122.838 120.300 0.161 0.000 2.181 186 Y HA -0.179 4.407 4.550 0.059 0.000 0.288 186 Y C 1.905 177.928 175.900 0.206 0.000 1.146 186 Y CA 1.764 59.988 58.100 0.207 0.000 1.164 186 Y CB -0.155 38.328 38.460 0.039 0.000 0.982 186 Y HN 0.069 nan 8.280 nan 0.000 0.515 187 E N -0.748 119.452 120.200 0.001 0.000 2.478 187 E HA -0.101 4.284 4.350 0.057 0.000 0.198 187 E C 1.319 177.839 176.600 -0.133 0.000 1.046 187 E CA 0.669 57.006 56.400 -0.105 0.000 0.870 187 E CB -0.199 29.498 29.700 -0.004 0.000 0.818 187 E HN 0.308 nan 8.360 nan 0.000 0.527 188 K N 0.678 120.962 120.400 -0.193 0.000 2.444 188 K HA 0.116 4.470 4.320 0.057 0.000 0.193 188 K C -0.020 176.199 176.600 -0.635 0.000 1.024 188 K CA 0.249 56.304 56.287 -0.387 0.000 1.077 188 K CB 0.262 32.483 32.500 -0.464 0.000 0.833 188 K HN 0.310 nan 8.250 nan 0.000 0.517 189 H N -0.584 118.458 119.070 -0.047 0.000 2.865 189 H HA 0.244 4.835 4.556 0.057 0.000 0.372 189 H C 0.545 175.817 175.328 -0.094 0.000 1.173 189 H CA -0.544 55.440 56.048 -0.106 0.000 1.147 189 H CB 2.647 32.291 29.762 -0.198 0.000 1.805 189 H HN -0.213 nan 8.280 nan 0.000 0.553 190 K N 0.823 121.210 120.400 -0.022 0.000 2.273 190 K HA 0.147 4.501 4.320 0.057 0.000 0.206 190 K C 0.055 176.607 176.600 -0.079 0.000 1.072 190 K CA 0.294 56.566 56.287 -0.025 0.000 0.953 190 K CB 0.821 33.302 32.500 -0.032 0.000 1.043 190 K HN 0.182 nan 8.250 nan 0.000 0.477 191 V N 2.335 122.115 119.914 -0.224 0.000 2.370 191 V HA 0.336 4.490 4.120 0.057 0.000 0.279 191 V C -1.713 174.070 176.094 -0.519 0.000 1.029 191 V CA -0.612 61.520 62.300 -0.279 0.000 0.870 191 V CB 0.573 32.292 31.823 -0.173 0.000 0.984 191 V HN 0.176 nan 8.190 nan 0.000 0.451 192 Y N 5.278 125.324 120.300 -0.422 0.000 2.328 192 Y HA 0.786 5.370 4.550 0.056 0.000 0.337 192 Y C 0.411 176.247 175.900 -0.107 0.000 0.966 192 Y CA -0.152 57.798 58.100 -0.250 0.000 1.136 192 Y CB 2.033 40.276 38.460 -0.363 0.000 1.170 192 Y HN 0.861 nan 8.280 nan 0.000 0.470 193 A N 1.976 124.888 122.820 0.155 0.000 2.435 193 A HA 0.700 5.054 4.320 0.057 0.000 0.304 193 A C -1.532 176.065 177.584 0.022 0.000 1.064 193 A CA -0.705 51.386 52.037 0.090 0.000 0.727 193 A CB 1.247 20.241 19.000 -0.010 0.000 1.284 193 A HN 0.824 nan 8.150 nan 0.000 0.415 194 c N 1.571 120.060 118.600 -0.185 0.000 2.301 194 c HA 0.681 5.286 4.570 0.057 0.000 0.323 194 c C -0.229 173.669 174.090 -0.320 0.000 1.265 194 c CA -0.327 55.684 56.329 -0.529 0.000 1.503 194 c CB -0.211 41.889 42.510 -0.683 0.000 2.195 194 c HN 0.902 nan 8.230 nan 0.000 0.477 195 E N 4.567 124.590 120.200 -0.295 0.000 2.113 195 E HA 0.566 4.950 4.350 0.057 0.000 0.273 195 E C -1.220 175.258 176.600 -0.203 0.000 0.924 195 E CA -0.319 55.965 56.400 -0.195 0.000 0.764 195 E CB 1.242 30.863 29.700 -0.132 0.000 1.104 195 E HN 0.624 nan 8.360 nan 0.000 0.406 196 V N 4.234 124.039 119.914 -0.181 0.000 2.370 196 V HA 0.317 4.471 4.120 0.057 0.000 0.283 196 V C 0.028 176.051 176.094 -0.119 0.000 1.023 196 V CA -0.589 61.608 62.300 -0.172 0.000 0.857 196 V CB 1.677 33.379 31.823 -0.201 0.000 0.985 196 V HN 0.700 nan 8.190 nan 0.000 0.443 197 T N 4.881 119.376 114.554 -0.098 0.000 2.797 197 T HA 0.568 4.952 4.350 0.057 0.000 0.279 197 T C -0.818 173.872 174.700 -0.015 0.000 0.991 197 T CA -0.272 61.792 62.100 -0.059 0.000 0.979 197 T CB 0.574 69.405 68.868 -0.063 0.000 0.943 197 T HN 0.796 nan 8.240 nan 0.000 0.444 198 H N 1.686 120.692 119.070 -0.108 0.000 3.094 198 H HA 0.183 4.772 4.556 0.055 0.000 0.346 198 H C 0.486 175.787 175.328 -0.046 0.000 1.238 198 H CA -0.431 55.559 56.048 -0.097 0.000 1.209 198 H CB 1.884 31.560 29.762 -0.143 0.000 1.911 198 H HN 0.673 nan 8.280 nan 0.000 0.540 199 Q N 2.314 121.772 119.800 -0.570 0.000 2.197 199 Q HA -0.104 4.271 4.340 0.057 0.000 0.207 199 Q C 1.368 177.359 176.000 -0.014 0.000 0.984 199 Q CA 2.051 57.692 55.803 -0.269 0.000 0.869 199 Q CB -0.179 28.366 28.738 -0.321 0.000 0.906 199 Q HN 0.805 nan 8.270 nan 0.000 0.426 200 G N -0.217 108.744 108.800 0.269 0.000 2.920 200 G HA2 0.104 4.098 3.960 0.057 0.000 0.208 200 G HA3 0.104 4.098 3.960 0.057 0.000 0.208 200 G C 0.238 175.234 174.900 0.160 0.000 1.159 200 G CA -0.180 45.087 45.100 0.277 0.000 0.784 200 G HN 0.161 nan 8.290 nan 0.000 0.535 201 L N 1.664 122.966 121.223 0.131 0.000 2.280 201 L HA 0.210 4.584 4.340 0.057 0.000 0.287 201 L C 1.732 178.613 176.870 0.019 0.000 1.023 201 L CA -0.522 54.348 54.840 0.051 0.000 0.819 201 L CB 1.897 43.972 42.059 0.027 0.000 1.212 201 L HN 0.183 nan 8.230 nan 0.000 0.420 202 S N 0.774 116.480 115.700 0.010 0.000 2.419 202 S HA -0.099 4.405 4.470 0.057 0.000 0.235 202 S C 0.821 175.415 174.600 -0.010 0.000 1.019 202 S CA 0.791 58.991 58.200 0.000 0.000 0.982 202 S CB 0.042 63.242 63.200 -0.000 0.000 0.789 202 S HN 0.588 nan 8.310 nan 0.000 0.490 203 S N 0.850 116.541 115.700 -0.015 0.000 2.564 203 S HA 0.644 5.149 4.470 0.057 0.000 0.274 203 S C -3.228 171.352 174.600 -0.034 0.000 1.124 203 S CA -1.588 56.597 58.200 -0.024 0.000 0.869 203 S CB 1.230 64.415 63.200 -0.025 0.000 1.105 203 S HN 0.047 nan 8.310 nan 0.000 0.472 204 P HA 0.184 nan 4.420 nan 0.000 0.266 204 P C -1.293 175.966 177.300 -0.068 0.000 1.195 204 P CA -0.284 62.781 63.100 -0.057 0.000 0.768 204 P CB 0.443 32.108 31.700 -0.060 0.000 0.838 205 V N 3.877 123.738 119.914 -0.089 0.000 2.398 205 V HA 0.318 4.472 4.120 0.057 0.000 0.286 205 V C 0.255 176.277 176.094 -0.119 0.000 1.026 205 V CA -0.071 62.167 62.300 -0.103 0.000 0.868 205 V CB 1.576 33.325 31.823 -0.123 0.000 0.982 205 V HN 0.503 nan 8.190 nan 0.000 0.443 206 T N 5.658 120.150 114.554 -0.103 0.000 2.792 206 T HA 0.480 4.865 4.350 0.057 0.000 0.280 206 T C -0.397 174.249 174.700 -0.090 0.000 0.990 206 T CA -0.775 61.262 62.100 -0.104 0.000 0.960 206 T CB 1.121 69.941 68.868 -0.081 0.000 0.939 206 T HN 0.385 nan 8.240 nan 0.000 0.439 207 K N 2.544 122.887 120.400 -0.095 0.000 2.221 207 K HA 0.782 5.136 4.320 0.057 0.000 0.258 207 K C -0.329 176.289 176.600 0.030 0.000 0.944 207 K CA -0.641 55.618 56.287 -0.046 0.000 0.823 207 K CB 1.956 34.410 32.500 -0.077 0.000 1.113 207 K HN 0.846 nan 8.250 nan 0.000 0.431 208 S N 0.965 116.724 115.700 0.097 0.000 2.615 208 S HA 0.816 5.320 4.470 0.057 0.000 0.269 208 S C -0.995 173.766 174.600 0.269 0.000 1.161 208 S CA -1.002 57.290 58.200 0.153 0.000 0.817 208 S CB 1.218 64.437 63.200 0.031 0.000 1.131 208 S HN 0.507 nan 8.310 nan 0.000 0.467 209 F N -1.123 118.913 119.950 0.143 0.000 2.686 209 F HA 0.796 5.356 4.527 0.055 0.000 0.311 209 F C -1.714 174.188 175.800 0.171 0.000 1.128 209 F CA -1.140 56.941 58.000 0.134 0.000 0.946 209 F CB 0.773 39.856 39.000 0.139 0.000 1.336 209 F HN 0.529 nan 8.300 nan 0.000 0.457 210 N N 1.236 120.074 118.700 0.229 0.000 2.444 210 N HA 0.336 5.110 4.740 0.057 0.000 0.262 210 N C -0.996 174.700 175.510 0.311 0.000 0.974 210 N CA -0.834 52.289 53.050 0.122 0.000 0.933 210 N CB 1.444 39.990 38.487 0.098 0.000 1.137 210 N HN 0.713 nan 8.380 nan 0.000 0.498 211 R N 2.402 123.059 120.500 0.262 0.000 2.500 211 R HA 0.115 4.489 4.340 0.057 0.000 0.281 211 R C 0.668 177.107 176.300 0.232 0.000 0.953 211 R CA 1.161 57.467 56.100 0.343 0.000 1.108 211 R CB -0.406 29.903 30.300 0.015 0.000 0.901 211 R HN 0.797 nan 8.270 nan 0.000 0.410 212 G N 0.000 108.949 108.800 0.249 0.000 5.446 212 G HA2 0.000 3.994 3.960 0.057 0.000 0.244 212 G HA3 0.000 3.994 3.960 0.057 0.000 0.244 212 G CA 0.000 45.191 45.100 0.152 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925