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 1pg7_1_M DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASRDIK SYLNWYQQKP GKAPKVLIYY DATA SEQUENCE ATSLAEGVPS RFSGSGSGTD YTLTISSLQP EDFATYYcLQ HGESPWTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 0.000 176.323 176.300 0.038 0.000 2.045 1 D CA 0.000 54.026 54.000 0.043 0.000 0.868 1 D CB 0.000 40.831 40.800 0.052 0.000 0.688 2 I N 0.997 121.590 120.570 0.038 0.000 2.496 2 I HA 0.115 4.287 4.170 0.004 0.000 0.285 2 I C 0.059 176.193 176.117 0.030 0.000 1.080 2 I CA -0.365 60.951 61.300 0.026 0.000 1.404 2 I CB 0.788 38.795 38.000 0.011 0.000 1.403 2 I HN 0.159 nan 8.210 nan 0.000 0.539 3 Q N 7.416 127.234 119.800 0.030 0.000 2.296 3 Q HA 0.416 4.758 4.340 0.004 0.000 0.257 3 Q C -0.767 175.254 176.000 0.035 0.000 0.942 3 Q CA -0.424 55.402 55.803 0.038 0.000 0.939 3 Q CB 1.974 30.735 28.738 0.038 0.000 1.198 3 Q HN 0.464 nan 8.270 nan 0.000 0.429 4 M N 2.534 122.160 119.600 0.045 0.000 2.072 4 M HA 0.281 4.763 4.480 0.004 0.000 0.331 4 M C -0.516 175.826 176.300 0.069 0.000 1.004 4 M CA -0.373 54.951 55.300 0.041 0.000 0.952 4 M CB 1.197 33.809 32.600 0.020 0.000 1.511 4 M HN 0.311 nan 8.290 nan 0.000 0.422 5 T N 3.236 117.833 114.554 0.070 0.000 2.743 5 T HA 0.385 4.738 4.350 0.004 0.000 0.292 5 T C -0.030 174.733 174.700 0.104 0.000 0.972 5 T CA -0.433 61.716 62.100 0.083 0.000 0.967 5 T CB 1.266 70.175 68.868 0.069 0.000 0.926 5 T HN 0.540 nan 8.240 nan 0.000 0.459 6 Q N 2.173 122.046 119.800 0.123 0.000 2.256 6 Q HA 0.575 4.917 4.340 0.004 0.000 0.257 6 Q C -1.054 175.027 176.000 0.135 0.000 0.936 6 Q CA -0.513 55.386 55.803 0.159 0.000 0.903 6 Q CB 0.874 29.727 28.738 0.191 0.000 1.263 6 Q HN 0.618 nan 8.270 nan 0.000 0.440 7 S N 4.877 120.661 115.700 0.140 0.000 2.538 7 S HA 0.619 5.092 4.470 0.004 0.000 0.288 7 S C -2.573 172.083 174.600 0.094 0.000 1.108 7 S CA -1.030 57.230 58.200 0.101 0.000 0.971 7 S CB 1.897 65.145 63.200 0.080 0.000 1.041 7 S HN 0.591 nan 8.310 nan 0.000 0.483 8 P HA 0.438 nan 4.420 nan 0.000 0.287 8 P C 0.171 177.512 177.300 0.069 0.000 1.296 8 P CA -0.611 62.526 63.100 0.061 0.000 0.811 8 P CB 0.942 32.670 31.700 0.047 0.000 1.211 9 S N -1.076 114.659 115.700 0.059 0.000 2.428 9 S HA 0.016 4.488 4.470 0.004 0.000 0.230 9 S C 1.028 175.662 174.600 0.056 0.000 1.014 9 S CA 0.960 59.194 58.200 0.057 0.000 0.957 9 S CB -0.383 62.845 63.200 0.047 0.000 0.784 9 S HN 0.774 nan 8.310 nan 0.000 0.499 10 S N 0.383 116.118 115.700 0.058 0.000 2.537 10 S HA 0.674 5.147 4.470 0.004 0.000 0.271 10 S C -1.373 173.273 174.600 0.077 0.000 1.148 10 S CA -1.185 57.059 58.200 0.073 0.000 0.868 10 S CB 1.492 64.729 63.200 0.062 0.000 1.115 10 S HN 0.251 nan 8.310 nan 0.000 0.461 11 L N -0.602 120.683 121.223 0.104 0.000 2.422 11 L HA 0.928 5.271 4.340 0.004 0.000 0.264 11 L C -0.709 176.253 176.870 0.152 0.000 0.984 11 L CA -0.676 54.224 54.840 0.100 0.000 0.819 11 L CB 2.003 44.102 42.059 0.067 0.000 1.330 11 L HN 0.554 nan 8.230 nan 0.000 0.410 12 S N 1.467 117.258 115.700 0.152 0.000 2.457 12 S HA 0.936 5.409 4.470 0.004 0.000 0.289 12 S C -0.105 174.605 174.600 0.183 0.000 1.163 12 S CA -0.061 58.265 58.200 0.209 0.000 1.078 12 S CB 1.269 64.610 63.200 0.234 0.000 0.987 12 S HN 1.089 nan 8.310 nan 0.000 0.482 13 A N 2.578 125.547 122.820 0.248 0.000 2.594 13 A HA 0.867 5.189 4.320 0.004 0.000 0.291 13 A C -0.621 177.128 177.584 0.275 0.000 1.105 13 A CA -0.786 51.374 52.037 0.205 0.000 0.694 13 A CB 1.394 20.471 19.000 0.129 0.000 1.291 13 A HN 0.630 nan 8.150 nan 0.000 0.410 14 S N -0.606 115.200 115.700 0.177 0.000 2.621 14 S HA 0.592 5.065 4.470 0.004 0.000 0.302 14 S C -0.156 174.542 174.600 0.163 0.000 1.093 14 S CA -0.640 57.666 58.200 0.177 0.000 1.017 14 S CB 1.630 64.876 63.200 0.078 0.000 1.077 14 S HN 0.779 nan 8.310 nan 0.000 0.517 15 V N 2.047 122.070 119.914 0.181 0.000 2.617 15 V HA 0.356 4.479 4.120 0.004 0.000 0.304 15 V C 1.494 177.602 176.094 0.023 0.000 1.040 15 V CA 1.875 64.235 62.300 0.101 0.000 1.149 15 V CB 0.006 31.893 31.823 0.107 0.000 0.914 15 V HN 1.329 nan 8.190 nan 0.000 0.487 16 G N 3.788 112.571 108.800 -0.028 0.000 2.234 16 G HA2 -0.192 3.771 3.960 0.004 0.000 0.235 16 G HA3 -0.192 3.771 3.960 0.004 0.000 0.235 16 G C 0.014 174.879 174.900 -0.059 0.000 0.997 16 G CA 0.068 45.142 45.100 -0.044 0.000 0.623 16 G HN 0.671 nan 8.290 nan 0.000 0.514 17 D N 0.246 120.613 120.400 -0.055 0.000 2.368 17 D HA 0.436 5.078 4.640 0.004 0.000 0.240 17 D C 0.829 177.066 176.300 -0.104 0.000 1.169 17 D CA 0.012 53.975 54.000 -0.061 0.000 0.906 17 D CB 0.535 41.313 40.800 -0.037 0.000 1.187 17 D HN 0.426 nan 8.370 nan 0.000 0.435 18 R N 1.066 121.509 120.500 -0.095 0.000 2.229 18 R HA 0.417 4.759 4.340 0.004 0.000 0.332 18 R C -0.894 175.331 176.300 -0.125 0.000 0.989 18 R CA -0.653 55.373 56.100 -0.122 0.000 0.842 18 R CB 0.422 30.662 30.300 -0.100 0.000 1.119 18 R HN 0.286 nan 8.270 nan 0.000 0.456 19 V N 0.827 120.638 119.914 -0.171 0.000 2.667 19 V HA 0.654 4.776 4.120 0.004 0.000 0.308 19 V C -0.444 175.535 176.094 -0.190 0.000 1.048 19 V CA -0.525 61.675 62.300 -0.165 0.000 0.928 19 V CB 2.005 33.720 31.823 -0.180 0.000 1.004 19 V HN 0.648 nan 8.190 nan 0.000 0.444 20 T N 5.719 120.185 114.554 -0.148 0.000 2.812 20 T HA 0.696 5.048 4.350 0.004 0.000 0.282 20 T C -0.519 174.106 174.700 -0.124 0.000 0.990 20 T CA -0.120 61.893 62.100 -0.145 0.000 0.960 20 T CB 0.916 69.729 68.868 -0.093 0.000 0.948 20 T HN 0.676 nan 8.240 nan 0.000 0.438 21 I N 2.927 123.395 120.570 -0.170 0.000 2.447 21 I HA 0.371 4.543 4.170 0.004 0.000 0.287 21 I C 0.165 176.301 176.117 0.033 0.000 1.023 21 I CA -0.660 60.589 61.300 -0.087 0.000 1.083 21 I CB 2.181 40.079 38.000 -0.170 0.000 1.245 21 I HN 0.475 nan 8.210 nan 0.000 0.434 22 T N 4.285 118.936 114.554 0.161 0.000 2.925 22 T HA 0.401 4.754 4.350 0.004 0.000 0.285 22 T C -0.956 173.961 174.700 0.361 0.000 1.021 22 T CA -0.415 61.841 62.100 0.260 0.000 1.042 22 T CB 1.859 70.812 68.868 0.142 0.000 1.037 22 T HN 0.629 nan 8.240 nan 0.000 0.481 23 c N 2.859 121.681 118.600 0.370 0.000 2.535 23 c HA 0.768 5.341 4.570 0.004 0.000 0.319 23 c C -0.630 173.577 174.090 0.195 0.000 1.171 23 c CA -0.766 55.706 56.329 0.238 0.000 1.394 23 c CB 0.565 43.119 42.510 0.073 0.000 1.990 23 c HN 1.016 nan 8.230 nan 0.000 0.466 24 R N 4.253 124.830 120.500 0.130 0.000 2.476 24 R HA 0.721 5.063 4.340 0.004 0.000 0.305 24 R C -0.394 175.953 176.300 0.079 0.000 0.965 24 R CA -0.126 56.038 56.100 0.107 0.000 0.867 24 R CB 1.435 31.779 30.300 0.073 0.000 1.176 24 R HN 0.915 nan 8.270 nan 0.000 0.447 25 A N 2.134 125.006 122.820 0.087 0.000 2.302 25 A HA 0.275 4.598 4.320 0.004 0.000 0.285 25 A C 0.957 178.562 177.584 0.036 0.000 1.105 25 A CA -0.277 51.787 52.037 0.046 0.000 0.816 25 A CB 0.991 20.014 19.000 0.039 0.000 1.067 25 A HN 0.961 nan 8.150 nan 0.000 0.489 26 S N 0.503 116.217 115.700 0.024 0.000 2.447 26 S HA 0.012 4.484 4.470 0.004 0.000 0.233 26 S C 0.740 175.348 174.600 0.013 0.000 1.006 26 S CA 0.957 59.169 58.200 0.020 0.000 0.957 26 S CB -0.411 62.801 63.200 0.020 0.000 0.773 26 S HN 0.896 nan 8.310 nan 0.000 0.507 27 R N -0.410 120.096 120.500 0.010 0.000 2.766 27 R HA 0.501 4.843 4.340 0.004 0.000 0.270 27 R C -1.894 174.405 176.300 -0.002 0.000 1.035 27 R CA -1.016 55.085 56.100 0.001 0.000 0.911 27 R CB -0.054 30.245 30.300 -0.001 0.000 1.243 27 R HN -0.116 nan 8.270 nan 0.000 0.460 28 D N 1.448 121.838 120.400 -0.016 0.000 2.520 28 D HA 0.010 4.652 4.640 0.004 0.000 0.243 28 D C 0.596 176.860 176.300 -0.061 0.000 1.160 28 D CA 0.144 54.125 54.000 -0.031 0.000 0.877 28 D CB 0.610 41.381 40.800 -0.048 0.000 1.150 28 D HN 0.562 nan 8.370 nan 0.000 0.494 29 I N -0.218 120.310 120.570 -0.071 0.000 3.927 29 I HA 0.213 4.385 4.170 0.004 0.000 0.332 29 I C 0.578 176.439 176.117 -0.426 0.000 1.485 29 I CA -0.671 60.517 61.300 -0.186 0.000 1.131 29 I CB -0.057 37.827 38.000 -0.193 0.000 1.092 29 I HN 0.206 nan 8.210 nan 0.000 0.410 30 K N 1.462 121.625 120.400 -0.395 0.000 3.012 30 K HA -0.233 4.089 4.320 0.004 0.000 0.259 30 K C 0.659 176.870 176.600 -0.649 0.000 0.989 30 K CA 0.754 56.681 56.287 -0.599 0.000 0.728 30 K CB -1.500 30.412 32.500 -0.980 0.000 1.260 30 K HN 0.657 nan 8.250 nan 0.000 0.480 31 S N -2.153 113.363 115.700 -0.306 0.000 3.270 31 S HA -0.218 4.254 4.470 0.004 0.000 0.293 31 S C -0.125 174.304 174.600 -0.286 0.000 1.278 31 S CA 1.423 59.456 58.200 -0.277 0.000 1.038 31 S CB -0.864 62.043 63.200 -0.488 0.000 1.218 31 S HN 0.396 nan 8.310 nan 0.000 0.659 32 Y N 1.422 121.480 120.300 -0.403 0.000 2.623 32 Y HA 0.579 5.131 4.550 0.004 0.000 0.341 32 Y C 0.443 175.856 175.900 -0.812 0.000 1.292 32 Y CA -0.922 56.710 58.100 -0.780 0.000 1.840 32 Y CB -0.054 37.632 38.460 -1.290 0.000 1.865 32 Y HN 0.301 nan 8.280 nan 0.000 0.440 33 L N 3.321 124.313 121.223 -0.384 0.000 2.464 33 L HA 0.545 4.887 4.340 0.004 0.000 0.266 33 L C -1.465 175.249 176.870 -0.259 0.000 0.965 33 L CA -0.319 54.226 54.840 -0.490 0.000 0.833 33 L CB 1.929 43.418 42.059 -0.951 0.000 1.296 33 L HN 0.342 nan 8.230 nan 0.000 0.405 34 N N 3.293 121.856 118.700 -0.229 0.000 2.402 34 N HA 0.547 5.289 4.740 0.004 0.000 0.294 34 N C -1.629 173.750 175.510 -0.218 0.000 1.203 34 N CA -0.189 52.805 53.050 -0.094 0.000 0.838 34 N CB 1.728 40.250 38.487 0.058 0.000 1.306 34 N HN 0.520 nan 8.380 nan 0.000 0.510 35 W N 0.316 121.538 121.300 -0.129 0.000 2.785 35 W HA 0.485 5.147 4.660 0.004 0.000 0.333 35 W C -0.886 175.468 176.519 -0.275 0.000 1.062 35 W CA -0.478 56.855 57.345 -0.020 0.000 1.233 35 W CB 1.095 30.588 29.460 0.055 0.000 1.413 35 W HN 0.348 nan 8.180 nan 0.000 0.489 36 Y N 1.021 121.636 120.300 0.524 0.000 2.545 36 Y HA 0.400 4.953 4.550 0.005 0.000 0.348 36 Y C -0.171 175.896 175.900 0.279 0.000 1.002 36 Y CA -1.339 56.970 58.100 0.348 0.000 1.039 36 Y CB 2.352 41.004 38.460 0.321 0.000 1.271 36 Y HN 0.303 nan 8.280 nan 0.000 0.467 37 Q N 2.421 122.342 119.800 0.201 0.000 2.337 37 Q HA 0.493 4.836 4.340 0.004 0.000 0.266 37 Q C -1.649 174.338 176.000 -0.023 0.000 1.023 37 Q CA -0.830 54.867 55.803 -0.177 0.000 0.829 37 Q CB 2.215 30.802 28.738 -0.251 0.000 1.306 37 Q HN 0.812 nan 8.270 nan 0.000 0.449 38 Q N 2.950 122.702 119.800 -0.079 0.000 2.315 38 Q HA 0.438 4.781 4.340 0.004 0.000 0.273 38 Q C -1.724 174.272 176.000 -0.006 0.000 1.053 38 Q CA -0.614 55.207 55.803 0.029 0.000 0.817 38 Q CB 1.993 30.823 28.738 0.153 0.000 1.326 38 Q HN 0.565 nan 8.270 nan 0.000 0.423 39 K N 3.138 123.548 120.400 0.016 0.000 2.267 39 K HA 0.523 4.846 4.320 0.004 0.000 0.246 39 K C -2.593 174.029 176.600 0.038 0.000 0.954 39 K CA -2.159 54.146 56.287 0.029 0.000 0.824 39 K CB 1.601 34.121 32.500 0.034 0.000 1.167 39 K HN 0.437 nan 8.250 nan 0.000 0.431 40 P HA -0.123 nan 4.420 nan 0.000 0.257 40 P C 0.481 177.798 177.300 0.028 0.000 1.162 40 P CA 1.335 64.459 63.100 0.040 0.000 0.762 40 P CB 0.130 31.856 31.700 0.043 0.000 0.753 41 G N 1.710 110.523 108.800 0.022 0.000 2.189 41 G HA2 -0.237 3.725 3.960 0.004 0.000 0.267 41 G HA3 -0.237 3.725 3.960 0.004 0.000 0.267 41 G C 0.212 175.116 174.900 0.007 0.000 0.975 41 G CA 0.107 45.214 45.100 0.012 0.000 0.644 41 G HN 0.490 nan 8.290 nan 0.000 0.537 42 K N 0.193 120.599 120.400 0.010 0.000 2.238 42 K HA 0.835 5.157 4.320 0.004 0.000 0.239 42 K C 0.564 177.163 176.600 -0.002 0.000 0.987 42 K CA -0.090 56.201 56.287 0.007 0.000 0.857 42 K CB 1.496 34.006 32.500 0.016 0.000 1.154 42 K HN 0.613 nan 8.250 nan 0.000 0.439 43 A N 2.085 124.902 122.820 -0.004 0.000 2.366 43 A HA 0.456 4.779 4.320 0.004 0.000 0.249 43 A C -2.079 175.509 177.584 0.007 0.000 1.084 43 A CA -0.848 51.180 52.037 -0.015 0.000 0.794 43 A CB -0.585 18.410 19.000 -0.010 0.000 1.034 43 A HN 0.373 nan 8.150 nan 0.000 0.491 44 P HA 0.358 nan 4.420 nan 0.000 0.274 44 P C -0.637 176.756 177.300 0.155 0.000 1.256 44 P CA -0.243 62.900 63.100 0.072 0.000 0.795 44 P CB 0.486 32.185 31.700 -0.001 0.000 1.038 45 K N 0.037 120.585 120.400 0.247 0.000 2.468 45 K HA 0.430 4.752 4.320 0.004 0.000 0.252 45 K C -1.259 175.494 176.600 0.255 0.000 0.932 45 K CA -0.984 55.427 56.287 0.208 0.000 0.794 45 K CB 2.339 34.882 32.500 0.072 0.000 1.241 45 K HN 0.146 nan 8.250 nan 0.000 0.428 46 V N 5.411 125.422 119.914 0.162 0.000 2.811 46 V HA 0.140 4.262 4.120 0.004 0.000 0.302 46 V C 0.385 176.396 176.094 -0.139 0.000 1.063 46 V CA 0.517 62.704 62.300 -0.188 0.000 1.088 46 V CB 0.642 32.410 31.823 -0.093 0.000 0.982 46 V HN 0.772 nan 8.190 nan 0.000 0.485 47 L N 5.773 126.894 121.223 -0.170 0.000 2.664 47 L HA 0.454 4.797 4.340 0.004 0.000 0.198 47 L C -0.165 176.717 176.870 0.021 0.000 1.057 47 L CA -0.022 54.742 54.840 -0.127 0.000 0.871 47 L CB 0.308 42.245 42.059 -0.204 0.000 1.364 47 L HN 0.371 nan 8.230 nan 0.000 0.483 48 I N -0.066 120.560 120.570 0.093 0.000 2.647 48 I HA 0.352 4.524 4.170 0.004 0.000 0.295 48 I C -1.212 175.048 176.117 0.238 0.000 1.078 48 I CA -0.659 60.756 61.300 0.192 0.000 1.048 48 I CB 1.917 40.084 38.000 0.277 0.000 1.239 48 I HN 0.040 nan 8.210 nan 0.000 0.421 49 Y N 3.225 123.585 120.300 0.100 0.000 2.576 49 Y HA 0.534 5.085 4.550 0.003 0.000 0.346 49 Y C -0.067 175.966 175.900 0.221 0.000 1.018 49 Y CA -1.777 56.389 58.100 0.111 0.000 1.050 49 Y CB 0.584 39.092 38.460 0.080 0.000 1.280 49 Y HN 0.529 nan 8.280 nan 0.000 0.474 50 Y N 2.164 122.531 120.300 0.112 0.000 3.589 50 Y HA -0.255 4.297 4.550 0.004 0.000 0.218 50 Y C 1.172 177.072 175.900 -0.000 0.000 1.234 50 Y CA 1.502 59.633 58.100 0.053 0.000 1.576 50 Y CB -1.394 37.072 38.460 0.009 0.000 1.487 50 Y HN 1.747 nan 8.280 nan 0.000 0.616 51 A N -1.680 121.100 122.820 -0.067 0.000 2.617 51 A HA -0.406 3.916 4.320 0.004 0.000 0.236 51 A C 1.891 179.523 177.584 0.079 0.000 0.514 51 A CA 3.353 55.396 52.037 0.010 0.000 1.126 51 A CB -2.177 16.833 19.000 0.018 0.000 1.393 51 A HN 1.857 nan 8.150 nan 0.000 0.693 52 T N -3.417 111.113 114.554 -0.039 0.000 3.087 52 T HA 0.545 4.898 4.350 0.004 0.000 0.283 52 T C 0.266 174.922 174.700 -0.075 0.000 0.956 52 T CA 1.036 63.122 62.100 -0.024 0.000 0.894 52 T CB 0.098 68.945 68.868 -0.034 0.000 1.160 52 T HN 0.912 nan 8.240 nan 0.000 0.532 53 S N 2.573 118.144 115.700 -0.214 0.000 2.465 53 S HA 0.572 5.045 4.470 0.004 0.000 0.279 53 S C -0.326 174.155 174.600 -0.199 0.000 1.201 53 S CA -0.735 57.252 58.200 -0.356 0.000 1.053 53 S CB 1.085 63.708 63.200 -0.961 0.000 0.953 53 S HN 0.469 nan 8.310 nan 0.000 0.488 54 L N 4.393 125.605 121.223 -0.019 0.000 2.418 54 L HA 0.481 4.823 4.340 0.004 0.000 0.274 54 L C 0.422 177.410 176.870 0.197 0.000 1.135 54 L CA 0.046 54.939 54.840 0.088 0.000 0.870 54 L CB -0.237 41.871 42.059 0.081 0.000 1.154 54 L HN 0.738 nan 8.230 nan 0.000 0.462 55 A N 4.340 127.310 122.820 0.250 0.000 2.386 55 A HA 0.213 4.535 4.320 0.004 0.000 0.248 55 A C 0.226 177.893 177.584 0.139 0.000 1.082 55 A CA -0.462 51.737 52.037 0.270 0.000 0.789 55 A CB -0.044 19.060 19.000 0.174 0.000 1.025 55 A HN 0.803 nan 8.150 nan 0.000 0.490 56 E N 0.316 120.578 120.200 0.103 0.000 2.529 56 E HA 0.253 4.606 4.350 0.004 0.000 0.259 56 E C 1.309 177.939 176.600 0.050 0.000 0.966 56 E CA 1.225 57.664 56.400 0.066 0.000 0.937 56 E CB -0.068 29.655 29.700 0.039 0.000 0.923 56 E HN 1.499 nan 8.360 nan 0.000 0.468 57 G N 2.693 111.524 108.800 0.051 0.000 2.184 57 G HA2 -0.280 3.682 3.960 0.004 0.000 0.264 57 G HA3 -0.280 3.682 3.960 0.004 0.000 0.264 57 G C 0.178 175.107 174.900 0.050 0.000 0.975 57 G CA 0.193 45.320 45.100 0.045 0.000 0.642 57 G HN 0.526 nan 8.290 nan 0.000 0.536 58 V N 2.240 122.187 119.914 0.055 0.000 2.530 58 V HA 0.401 4.523 4.120 0.004 0.000 0.282 58 V C -1.199 174.970 176.094 0.125 0.000 1.048 58 V CA -1.270 61.062 62.300 0.053 0.000 0.997 58 V CB 1.238 33.067 31.823 0.010 0.000 0.987 58 V HN 0.130 nan 8.190 nan 0.000 0.477 59 P HA 0.005 nan 4.420 nan 0.000 0.264 59 P C 0.852 178.298 177.300 0.242 0.000 1.183 59 P CA 0.242 63.478 63.100 0.226 0.000 0.763 59 P CB 0.502 32.391 31.700 0.315 0.000 0.807 60 S N 3.539 119.313 115.700 0.122 0.000 2.547 60 S HA -0.165 4.307 4.470 0.004 0.000 0.235 60 S C 1.441 176.058 174.600 0.028 0.000 0.980 60 S CA 0.417 58.664 58.200 0.079 0.000 0.941 60 S CB -0.633 62.592 63.200 0.041 0.000 0.763 60 S HN 0.542 nan 8.310 nan 0.000 0.532 61 R N -0.368 120.112 120.500 -0.034 0.000 2.235 61 R HA 0.150 4.492 4.340 0.004 0.000 0.213 61 R C -0.448 175.672 176.300 -0.300 0.000 1.059 61 R CA 0.282 56.261 56.100 -0.201 0.000 0.997 61 R CB -0.564 29.547 30.300 -0.316 0.000 0.884 61 R HN 0.411 nan 8.270 nan 0.000 0.462 62 F N 2.159 122.068 119.950 -0.069 0.000 2.411 62 F HA 0.280 4.809 4.527 0.003 0.000 0.350 62 F C 0.460 176.206 175.800 -0.090 0.000 1.114 62 F CA -0.252 57.689 58.000 -0.098 0.000 1.135 62 F CB 1.610 40.578 39.000 -0.053 0.000 1.120 62 F HN 0.070 nan 8.300 nan 0.000 0.495 63 S N 1.724 117.440 115.700 0.027 0.000 2.541 63 S HA 0.878 5.351 4.470 0.004 0.000 0.271 63 S C -0.708 173.855 174.600 -0.061 0.000 1.133 63 S CA -0.808 57.387 58.200 -0.009 0.000 0.876 63 S CB 1.654 64.834 63.200 -0.033 0.000 1.105 63 S HN 0.898 nan 8.310 nan 0.000 0.470 64 G N 0.189 108.982 108.800 -0.011 0.000 2.420 64 G HA2 0.710 4.673 3.960 0.004 0.000 0.331 64 G HA3 0.710 4.673 3.960 0.004 0.000 0.331 64 G C -0.927 174.006 174.900 0.055 0.000 1.168 64 G CA -0.703 44.418 45.100 0.034 0.000 0.936 64 G HN 1.045 nan 8.290 nan 0.000 0.479 65 S N -0.746 115.015 115.700 0.101 0.000 2.596 65 S HA 0.910 5.383 4.470 0.004 0.000 0.270 65 S C -0.154 174.495 174.600 0.083 0.000 1.155 65 S CA 0.641 58.874 58.200 0.055 0.000 0.827 65 S CB 1.455 64.653 63.200 -0.003 0.000 1.130 65 S HN 2.522 nan 8.310 nan 0.000 0.467 66 G N 1.055 109.829 108.800 -0.043 0.000 2.392 66 G HA2 0.426 4.388 3.960 0.004 0.000 0.677 66 G HA3 0.426 4.388 3.960 0.004 0.000 0.677 66 G C -0.710 173.964 174.900 -0.377 0.000 1.334 66 G CA 0.137 45.083 45.100 -0.257 0.000 0.961 66 G HN 2.078 nan 8.290 nan 0.000 0.616 67 S N -1.304 113.985 115.700 -0.685 0.000 2.615 67 S HA 0.962 5.434 4.470 0.004 0.000 0.268 67 S C 1.036 175.333 174.600 -0.505 0.000 1.146 67 S CA 0.702 58.629 58.200 -0.456 0.000 0.818 67 S CB 1.202 64.271 63.200 -0.218 0.000 1.111 67 S HN 3.124 nan 8.310 nan 0.000 0.465 68 G N 1.457 110.125 108.800 -0.220 0.000 2.720 68 G HA2 -0.319 3.644 3.960 0.004 0.000 0.293 68 G HA3 -0.319 3.644 3.960 0.004 0.000 0.293 68 G C 0.891 175.760 174.900 -0.052 0.000 1.256 68 G CA 1.556 46.573 45.100 -0.138 0.000 0.974 68 G HN 2.296 nan 8.290 nan 0.000 0.551 69 T N -2.343 112.150 114.554 -0.101 0.000 2.975 69 T HA 0.427 4.779 4.350 0.004 0.000 0.257 69 T C 0.037 174.738 174.700 0.001 0.000 1.003 69 T CA 1.099 63.220 62.100 0.034 0.000 0.932 69 T CB 0.654 69.526 68.868 0.006 0.000 1.087 69 T HN 0.424 nan 8.240 nan 0.000 0.512 70 D N 1.260 121.490 120.400 -0.284 0.000 2.256 70 D HA 0.556 5.199 4.640 0.004 0.000 0.240 70 D C -1.308 174.653 176.300 -0.565 0.000 1.062 70 D CA -0.222 53.634 54.000 -0.241 0.000 0.832 70 D CB 1.072 41.781 40.800 -0.153 0.000 1.135 70 D HN 0.331 nan 8.370 nan 0.000 0.484 71 Y N -0.208 120.135 120.300 0.073 0.000 2.553 71 Y HA 0.547 5.099 4.550 0.004 0.000 0.347 71 Y C 0.335 176.410 175.900 0.291 0.000 1.019 71 Y CA -0.935 57.260 58.100 0.157 0.000 1.032 71 Y CB 2.577 41.121 38.460 0.139 0.000 1.284 71 Y HN 0.122 nan 8.280 nan 0.000 0.466 72 T N 2.707 117.506 114.554 0.408 0.000 2.971 72 T HA 0.542 4.894 4.350 0.004 0.000 0.304 72 T C -2.152 172.519 174.700 -0.048 0.000 1.038 72 T CA -0.575 61.651 62.100 0.211 0.000 1.007 72 T CB 0.790 69.689 68.868 0.052 0.000 1.055 72 T HN 0.534 nan 8.240 nan 0.000 0.451 73 L N 4.967 125.856 121.223 -0.556 0.000 2.272 73 L HA 0.732 5.074 4.340 0.004 0.000 0.289 73 L C -0.280 176.281 176.870 -0.515 0.000 1.032 73 L CA 0.272 54.544 54.840 -0.947 0.000 0.810 73 L CB 1.406 42.287 42.059 -1.964 0.000 1.205 73 L HN 0.734 nan 8.230 nan 0.000 0.422 74 T N 6.592 120.940 114.554 -0.342 0.000 2.797 74 T HA 0.589 4.941 4.350 0.004 0.000 0.279 74 T C -0.139 174.387 174.700 -0.290 0.000 0.991 74 T CA -0.137 61.802 62.100 -0.267 0.000 0.979 74 T CB 0.958 69.717 68.868 -0.182 0.000 0.943 74 T HN 0.439 nan 8.240 nan 0.000 0.444 75 I N 3.045 123.403 120.570 -0.354 0.000 2.405 75 I HA 0.193 4.366 4.170 0.004 0.000 0.280 75 I C 1.517 177.416 176.117 -0.363 0.000 1.027 75 I CA -0.579 60.422 61.300 -0.499 0.000 1.161 75 I CB 1.514 39.148 38.000 -0.610 0.000 1.300 75 I HN 0.746 nan 8.210 nan 0.000 0.463 76 S N 2.610 118.126 115.700 -0.307 0.000 2.447 76 S HA -0.028 4.445 4.470 0.004 0.000 0.233 76 S C 0.924 175.410 174.600 -0.191 0.000 1.006 76 S CA 0.469 58.543 58.200 -0.211 0.000 0.957 76 S CB 0.089 63.194 63.200 -0.158 0.000 0.773 76 S HN 0.536 nan 8.310 nan 0.000 0.507 77 S N 0.752 116.312 115.700 -0.233 0.000 2.381 77 S HA 0.423 4.895 4.470 0.004 0.000 0.193 77 S C -0.912 173.559 174.600 -0.215 0.000 1.287 77 S CA -0.749 57.344 58.200 -0.178 0.000 1.199 77 S CB 0.327 63.447 63.200 -0.133 0.000 1.214 77 S HN 0.461 nan 8.310 nan 0.000 0.444 78 L N 4.672 125.758 121.223 -0.227 0.000 2.628 78 L HA 0.204 4.547 4.340 0.004 0.000 0.274 78 L C 0.073 176.817 176.870 -0.210 0.000 1.209 78 L CA 1.258 55.929 54.840 -0.282 0.000 0.930 78 L CB 0.334 42.214 42.059 -0.300 0.000 1.183 78 L HN 0.518 nan 8.230 nan 0.000 0.492 79 Q N 6.297 125.967 119.800 -0.216 0.000 2.248 79 Q HA 0.373 4.716 4.340 0.004 0.000 0.263 79 Q C -1.738 174.237 176.000 -0.041 0.000 1.007 79 Q CA -2.079 53.672 55.803 -0.087 0.000 0.877 79 Q CB 0.952 29.663 28.738 -0.044 0.000 1.315 79 Q HN 0.356 nan 8.270 nan 0.000 0.454 80 P HA -0.226 nan 4.420 nan 0.000 0.216 80 P C 0.914 178.396 177.300 0.303 0.000 1.154 80 P CA 1.598 64.891 63.100 0.321 0.000 0.865 80 P CB 0.306 32.120 31.700 0.190 0.000 0.789 81 E N -0.911 119.385 120.200 0.160 0.000 2.478 81 E HA -0.147 4.206 4.350 0.004 0.000 0.198 81 E C 0.542 177.237 176.600 0.159 0.000 1.046 81 E CA 0.981 57.474 56.400 0.154 0.000 0.870 81 E CB -0.802 28.971 29.700 0.121 0.000 0.818 81 E HN 0.282 nan 8.360 nan 0.000 0.527 82 D N 0.420 120.862 120.400 0.071 0.000 2.348 82 D HA 0.041 4.683 4.640 0.004 0.000 0.211 82 D C -0.291 176.036 176.300 0.046 0.000 0.998 82 D CA 0.141 54.188 54.000 0.079 0.000 0.873 82 D CB -0.259 40.475 40.800 -0.108 0.000 0.925 82 D HN 0.124 nan 8.370 nan 0.000 0.524 83 F N 1.148 121.203 119.950 0.176 0.000 2.494 83 F HA 0.420 4.950 4.527 0.004 0.000 0.369 83 F C 0.976 176.859 175.800 0.139 0.000 1.098 83 F CA -0.206 57.891 58.000 0.162 0.000 1.154 83 F CB 0.450 39.510 39.000 0.100 0.000 1.103 83 F HN -0.141 nan 8.300 nan 0.000 0.549 84 A N 1.824 124.821 122.820 0.295 0.000 2.799 84 A HA 0.724 5.046 4.320 0.004 0.000 0.308 84 A C -0.951 176.662 177.584 0.048 0.000 1.108 84 A CA -0.850 51.250 52.037 0.105 0.000 0.600 84 A CB 0.500 19.470 19.000 -0.050 0.000 1.452 84 A HN 0.330 nan 8.150 nan 0.000 0.617 85 T N 0.613 115.093 114.554 -0.123 0.000 2.855 85 T HA 0.673 5.025 4.350 0.004 0.000 0.281 85 T C -1.528 172.943 174.700 -0.381 0.000 1.007 85 T CA 0.202 62.217 62.100 -0.142 0.000 1.009 85 T CB 0.610 69.409 68.868 -0.116 0.000 0.983 85 T HN 0.367 nan 8.240 nan 0.000 0.455 86 Y N 1.171 121.421 120.300 -0.084 0.000 2.429 86 Y HA 0.618 5.170 4.550 0.004 0.000 0.342 86 Y C -0.680 175.226 175.900 0.010 0.000 1.004 86 Y CA -1.029 57.123 58.100 0.085 0.000 1.075 86 Y CB 1.443 40.000 38.460 0.161 0.000 1.214 86 Y HN 0.587 nan 8.280 nan 0.000 0.455 87 Y N 0.820 121.444 120.300 0.539 0.000 2.477 87 Y HA 0.558 5.110 4.550 0.004 0.000 0.347 87 Y C -0.262 175.911 175.900 0.454 0.000 0.981 87 Y CA -1.463 56.917 58.100 0.468 0.000 1.033 87 Y CB 1.535 40.223 38.460 0.381 0.000 1.245 87 Y HN 0.735 nan 8.280 nan 0.000 0.455 88 c N 2.923 121.685 118.600 0.270 0.000 2.364 88 c HA 0.818 5.390 4.570 0.004 0.000 0.356 88 c C -0.674 173.398 174.090 -0.031 0.000 1.201 88 c CA -0.978 55.153 56.329 -0.331 0.000 2.227 88 c CB 1.050 42.987 42.510 -0.955 0.000 2.387 88 c HN 0.805 nan 8.230 nan 0.000 0.546 89 L N 3.131 124.249 121.223 -0.174 0.000 2.385 89 L HA 0.507 4.850 4.340 0.004 0.000 0.273 89 L C -0.848 175.824 176.870 -0.331 0.000 0.990 89 L CA 0.211 54.879 54.840 -0.287 0.000 0.821 89 L CB 1.726 43.645 42.059 -0.233 0.000 1.279 89 L HN 1.026 nan 8.230 nan 0.000 0.412 90 Q N 4.204 123.805 119.800 -0.331 0.000 2.307 90 Q HA 0.274 4.616 4.340 0.004 0.000 0.262 90 Q C -1.033 174.742 176.000 -0.375 0.000 0.961 90 Q CA -0.202 55.401 55.803 -0.333 0.000 0.882 90 Q CB 1.079 29.682 28.738 -0.225 0.000 1.264 90 Q HN 0.915 nan 8.270 nan 0.000 0.446 91 H N 1.687 120.439 119.070 -0.531 0.000 2.575 91 H HA 0.426 4.985 4.556 0.004 0.000 0.256 91 H C 0.856 176.024 175.328 -0.267 0.000 1.162 91 H CA 0.135 55.671 56.048 -0.853 0.000 0.969 91 H CB 0.403 29.075 29.762 -1.816 0.000 1.796 91 H HN 0.709 nan 8.280 nan 0.000 0.607 92 G N -0.181 108.514 108.800 -0.174 0.000 2.598 92 G HA2 -0.068 3.894 3.960 0.004 0.000 0.215 92 G HA3 -0.068 3.894 3.960 0.004 0.000 0.215 92 G C 0.241 175.201 174.900 0.100 0.000 1.131 92 G CA 0.487 45.621 45.100 0.056 0.000 0.785 92 G HN 0.578 nan 8.290 nan 0.000 0.539 93 E N -0.775 119.476 120.200 0.084 0.000 2.380 93 E HA 0.379 4.732 4.350 0.004 0.000 0.281 93 E C -1.571 175.162 176.600 0.220 0.000 0.999 93 E CA -0.658 55.822 56.400 0.133 0.000 0.800 93 E CB 1.244 30.995 29.700 0.085 0.000 1.228 93 E HN -0.052 nan 8.360 nan 0.000 0.436 94 S N 3.224 119.060 115.700 0.226 0.000 2.537 94 S HA 0.497 4.970 4.470 0.004 0.000 0.275 94 S C -2.133 172.548 174.600 0.135 0.000 1.272 94 S CA -1.136 57.207 58.200 0.239 0.000 1.050 94 S CB 0.809 64.099 63.200 0.149 0.000 0.961 94 S HN 0.410 nan 8.310 nan 0.000 0.496 95 P HA 0.228 nan 4.420 nan 0.000 0.274 95 P C -0.953 176.506 177.300 0.265 0.000 1.231 95 P CA -0.504 62.675 63.100 0.132 0.000 0.790 95 P CB 0.334 32.073 31.700 0.066 0.000 0.951 96 W N 1.473 122.748 121.300 -0.042 0.000 2.218 96 W HA 0.350 5.013 4.660 0.004 0.000 0.326 96 W C 0.810 177.249 176.519 -0.133 0.000 1.276 96 W CA 0.014 57.301 57.345 -0.097 0.000 1.210 96 W CB -0.148 29.222 29.460 -0.150 0.000 1.143 96 W HN 0.327 nan 8.180 nan 0.000 0.563 97 T N -0.008 114.563 114.554 0.029 0.000 2.906 97 T HA 0.751 5.104 4.350 0.004 0.000 0.295 97 T C -0.943 173.701 174.700 -0.093 0.000 1.061 97 T CA -0.839 61.273 62.100 0.019 0.000 1.000 97 T CB 1.439 70.352 68.868 0.075 0.000 1.103 97 T HN 0.044 nan 8.240 nan 0.000 0.486 98 F N 0.504 120.483 119.950 0.049 0.000 2.440 98 F HA 0.694 5.223 4.527 0.004 0.000 0.328 98 F C 1.382 177.238 175.800 0.094 0.000 1.070 98 F CA -0.451 57.582 58.000 0.055 0.000 1.011 98 F CB 1.270 40.273 39.000 0.006 0.000 1.226 98 F HN 0.999 nan 8.300 nan 0.000 0.491 99 G N 0.318 109.329 108.800 0.351 0.000 2.616 99 G HA2 0.259 4.222 3.960 0.004 0.000 0.268 99 G HA3 0.259 4.222 3.960 0.004 0.000 0.268 99 G C 0.151 175.260 174.900 0.348 0.000 1.213 99 G CA -0.411 44.849 45.100 0.266 0.000 0.926 99 G HN 0.650 nan 8.290 nan 0.000 0.523 100 Q N -0.470 119.477 119.800 0.244 0.000 2.291 100 Q HA 0.311 4.654 4.340 0.004 0.000 0.205 100 Q C 1.285 177.420 176.000 0.226 0.000 0.970 100 Q CA 1.149 57.087 55.803 0.226 0.000 0.876 100 Q CB -0.108 28.716 28.738 0.143 0.000 0.935 100 Q HN 1.239 nan 8.270 nan 0.000 0.455 101 G N -1.327 107.546 108.800 0.121 0.000 2.539 101 G HA2 0.031 3.993 3.960 0.004 0.000 0.686 101 G HA3 0.031 3.993 3.960 0.004 0.000 0.686 101 G C -0.855 173.998 174.900 -0.078 0.000 1.258 101 G CA -0.642 44.307 45.100 -0.252 0.000 0.846 101 G HN -0.059 nan 8.290 nan 0.000 0.647 102 T N 1.074 115.576 114.554 -0.087 0.000 3.050 102 T HA 0.479 4.831 4.350 0.004 0.000 0.310 102 T C -0.097 174.656 174.700 0.088 0.000 0.978 102 T CA -0.615 61.519 62.100 0.056 0.000 1.013 102 T CB 1.479 70.428 68.868 0.135 0.000 1.000 102 T HN 0.724 nan 8.240 nan 0.000 0.447 103 K N 3.302 123.753 120.400 0.085 0.000 2.248 103 K HA 0.548 4.871 4.320 0.004 0.000 0.281 103 K C -0.715 176.001 176.600 0.193 0.000 1.054 103 K CA -0.496 55.869 56.287 0.131 0.000 0.903 103 K CB 0.650 33.214 32.500 0.107 0.000 1.077 103 K HN 0.313 nan 8.250 nan 0.000 0.474 104 V N 5.456 125.534 119.914 0.273 0.000 2.333 104 V HA 0.172 4.295 4.120 0.004 0.000 0.274 104 V C -0.511 175.857 176.094 0.458 0.000 1.028 104 V CA -0.527 61.957 62.300 0.307 0.000 0.851 104 V CB 0.804 32.781 31.823 0.255 0.000 1.000 104 V HN 0.902 nan 8.190 nan 0.000 0.456 105 E N 4.959 125.405 120.200 0.410 0.000 2.263 105 E HA 0.673 5.025 4.350 0.004 0.000 0.264 105 E C -0.673 176.072 176.600 0.240 0.000 0.923 105 E CA -0.968 55.636 56.400 0.340 0.000 0.802 105 E CB 1.579 31.458 29.700 0.298 0.000 1.228 105 E HN 0.468 nan 8.360 nan 0.000 0.417 106 I N 1.451 121.884 120.570 -0.228 0.000 2.587 106 I HA 0.092 4.265 4.170 0.004 0.000 0.284 106 I C 0.406 176.459 176.117 -0.107 0.000 1.134 106 I CA -0.406 60.648 61.300 -0.409 0.000 1.410 106 I CB 0.170 37.734 38.000 -0.727 0.000 1.392 106 I HN 0.494 nan 8.210 nan 0.000 0.545 107 K N 7.842 128.231 120.400 -0.018 0.000 2.218 107 K HA 0.478 4.800 4.320 0.004 0.000 0.276 107 K C -0.291 176.148 176.600 -0.268 0.000 1.022 107 K CA -0.263 56.010 56.287 -0.024 0.000 0.946 107 K CB 0.815 33.365 32.500 0.083 0.000 1.000 107 K HN 0.768 nan 8.250 nan 0.000 0.468 108 R N 0.085 120.266 120.500 -0.532 0.000 2.781 108 R HA 0.407 4.749 4.340 0.004 0.000 0.268 108 R C -1.048 175.074 176.300 -0.297 0.000 1.047 108 R CA -0.934 54.890 56.100 -0.461 0.000 0.925 108 R CB 0.019 29.973 30.300 -0.576 0.000 1.246 108 R HN 0.620 nan 8.270 nan 0.000 0.456 109 T N -0.901 113.569 114.554 -0.141 0.000 2.898 109 T HA 0.266 4.618 4.350 0.004 0.000 0.301 109 T C 0.594 175.379 174.700 0.142 0.000 1.049 109 T CA -0.788 61.321 62.100 0.015 0.000 1.095 109 T CB 0.906 69.784 68.868 0.017 0.000 0.976 109 T HN 0.317 nan 8.240 nan 0.000 0.539 110 V N 2.060 122.110 119.914 0.226 0.000 2.540 110 V HA 0.413 4.535 4.120 0.004 0.000 0.297 110 V C 0.748 177.000 176.094 0.264 0.000 1.024 110 V CA 0.203 62.691 62.300 0.315 0.000 1.105 110 V CB -0.362 31.590 31.823 0.215 0.000 0.938 110 V HN 1.214 nan 8.190 nan 0.000 0.482 111 A N 5.190 128.218 122.820 0.345 0.000 2.335 111 A HA 0.824 5.147 4.320 0.004 0.000 0.304 111 A C 0.082 177.802 177.584 0.226 0.000 1.118 111 A CA -0.244 51.937 52.037 0.239 0.000 0.757 111 A CB 1.187 20.306 19.000 0.198 0.000 1.188 111 A HN 1.256 nan 8.150 nan 0.000 0.460 112 A N 4.481 127.378 122.820 0.129 0.000 2.425 112 A HA 0.650 4.973 4.320 0.004 0.000 0.249 112 A C -2.133 175.430 177.584 -0.036 0.000 1.084 112 A CA -1.094 50.947 52.037 0.006 0.000 0.781 112 A CB -0.311 18.707 19.000 0.030 0.000 1.019 112 A HN 0.618 nan 8.150 nan 0.000 0.490 113 P HA 0.198 nan 4.420 nan 0.000 0.278 113 P C -0.448 176.814 177.300 -0.063 0.000 1.238 113 P CA -0.173 62.883 63.100 -0.072 0.000 0.794 113 P CB 1.155 32.647 31.700 -0.346 0.000 0.955 114 S N 1.360 117.071 115.700 0.019 0.000 2.438 114 S HA 0.407 4.879 4.470 0.004 0.000 0.293 114 S C 0.073 174.598 174.600 -0.124 0.000 1.141 114 S CA -0.712 57.448 58.200 -0.067 0.000 1.080 114 S CB 0.312 63.547 63.200 0.058 0.000 0.978 114 S HN 0.224 nan 8.310 nan 0.000 0.479 115 V N 4.023 123.741 119.914 -0.326 0.000 2.481 115 V HA 0.603 4.725 4.120 0.004 0.000 0.286 115 V C -0.692 175.067 176.094 -0.559 0.000 1.042 115 V CA -0.551 61.577 62.300 -0.286 0.000 0.928 115 V CB 0.297 31.980 31.823 -0.232 0.000 0.986 115 V HN 0.873 nan 8.190 nan 0.000 0.462 116 F N 3.820 123.722 119.950 -0.079 0.000 2.578 116 F HA 0.674 5.203 4.527 0.004 0.000 0.311 116 F C -0.401 175.242 175.800 -0.261 0.000 1.094 116 F CA -0.636 57.242 58.000 -0.203 0.000 0.923 116 F CB 2.033 40.891 39.000 -0.237 0.000 1.230 116 F HN 0.329 nan 8.300 nan 0.000 0.450 117 I N 2.390 122.853 120.570 -0.178 0.000 2.474 117 I HA 0.616 4.788 4.170 0.004 0.000 0.294 117 I C -1.696 174.234 176.117 -0.311 0.000 1.005 117 I CA -0.522 60.752 61.300 -0.042 0.000 1.113 117 I CB 0.983 39.103 38.000 0.201 0.000 1.289 117 I HN 0.382 nan 8.210 nan 0.000 0.436 118 F N 8.143 128.238 119.950 0.241 0.000 2.477 118 F HA 0.596 5.125 4.527 0.004 0.000 0.335 118 F C -2.223 173.557 175.800 -0.034 0.000 1.130 118 F CA -1.913 56.128 58.000 0.069 0.000 0.948 118 F CB 1.470 40.502 39.000 0.052 0.000 1.154 118 F HN 0.285 nan 8.300 nan 0.000 0.439 119 P HA 0.310 nan 4.420 nan 0.000 0.278 119 P C -2.751 174.422 177.300 -0.212 0.000 1.258 119 P CA -1.948 60.854 63.100 -0.498 0.000 0.811 119 P CB 0.459 31.469 31.700 -1.150 0.000 1.063 120 P HA 0.037 nan 4.420 nan 0.000 0.268 120 P C 0.256 177.464 177.300 -0.154 0.000 1.204 120 P CA 0.329 63.282 63.100 -0.245 0.000 0.768 120 P CB 0.095 31.518 31.700 -0.462 0.000 0.842 121 S N 1.374 117.007 115.700 -0.112 0.000 2.593 121 S HA 0.108 4.580 4.470 0.004 0.000 0.269 121 S C 0.804 175.368 174.600 -0.060 0.000 1.334 121 S CA -0.411 57.744 58.200 -0.074 0.000 1.015 121 S CB 0.574 63.736 63.200 -0.064 0.000 0.912 121 S HN 0.349 nan 8.310 nan 0.000 0.541 122 D N 0.778 121.156 120.400 -0.036 0.000 2.178 122 D HA -0.116 4.526 4.640 0.004 0.000 0.201 122 D C 1.634 177.921 176.300 -0.022 0.000 0.980 122 D CA 1.217 55.206 54.000 -0.018 0.000 0.842 122 D CB -0.212 40.584 40.800 -0.007 0.000 0.948 122 D HN 0.859 nan 8.370 nan 0.000 0.472 123 E N 0.494 120.676 120.200 -0.029 0.000 2.150 123 E HA -0.190 4.162 4.350 0.004 0.000 0.193 123 E C 1.981 178.560 176.600 -0.035 0.000 0.985 123 E CA 0.664 57.047 56.400 -0.028 0.000 0.814 123 E CB 0.145 29.827 29.700 -0.030 0.000 0.752 123 E HN 0.267 nan 8.360 nan 0.000 0.466 124 Q N 0.238 120.008 119.800 -0.050 0.000 2.096 124 Q HA -0.106 4.237 4.340 0.004 0.000 0.197 124 Q C 2.342 178.308 176.000 -0.056 0.000 0.964 124 Q CA 0.656 56.422 55.803 -0.061 0.000 0.838 124 Q CB 0.045 28.731 28.738 -0.087 0.000 0.906 124 Q HN 0.320 nan 8.270 nan 0.000 0.444 125 L N 0.731 121.922 121.223 -0.054 0.000 2.079 125 L HA -0.206 4.136 4.340 0.004 0.000 0.210 125 L C 2.480 179.346 176.870 -0.006 0.000 1.081 125 L CA 1.308 56.132 54.840 -0.027 0.000 0.752 125 L CB -0.283 41.780 42.059 0.007 0.000 0.896 125 L HN 0.151 nan 8.230 nan 0.000 0.433 126 K N -0.032 120.362 120.400 -0.009 0.000 2.280 126 K HA -0.142 4.180 4.320 0.004 0.000 0.202 126 K C 1.973 178.569 176.600 -0.007 0.000 1.047 126 K CA 1.341 57.626 56.287 -0.004 0.000 0.942 126 K CB 0.004 32.500 32.500 -0.007 0.000 0.739 126 K HN 0.344 nan 8.250 nan 0.000 0.457 127 S N -1.857 113.834 115.700 -0.015 0.000 2.575 127 S HA 0.193 4.666 4.470 0.004 0.000 0.215 127 S C 1.219 175.812 174.600 -0.012 0.000 0.966 127 S CA 0.215 58.406 58.200 -0.015 0.000 0.911 127 S CB 0.569 63.756 63.200 -0.021 0.000 0.780 127 S HN 0.420 nan 8.310 nan 0.000 0.514 128 G N 0.797 109.592 108.800 -0.008 0.000 2.175 128 G HA2 -0.220 3.742 3.960 0.004 0.000 0.244 128 G HA3 -0.220 3.742 3.960 0.004 0.000 0.244 128 G C 0.212 175.107 174.900 -0.008 0.000 0.982 128 G CA 0.281 45.380 45.100 -0.001 0.000 0.641 128 G HN 1.283 nan 8.290 nan 0.000 0.527 129 T N -2.316 112.219 114.554 -0.032 0.000 2.926 129 T HA 0.934 5.286 4.350 0.004 0.000 0.289 129 T C -0.392 174.241 174.700 -0.112 0.000 1.054 129 T CA 0.138 62.206 62.100 -0.053 0.000 1.015 129 T CB 2.492 71.328 68.868 -0.054 0.000 1.167 129 T HN 1.886 nan 8.240 nan 0.000 0.526 130 A N 1.368 124.086 122.820 -0.170 0.000 2.429 130 A HA 0.733 5.056 4.320 0.004 0.000 0.289 130 A C -0.285 177.110 177.584 -0.314 0.000 1.043 130 A CA -0.803 51.028 52.037 -0.344 0.000 0.722 130 A CB 1.165 19.763 19.000 -0.670 0.000 1.243 130 A HN 1.460 nan 8.150 nan 0.000 0.415 131 S N 1.194 116.728 115.700 -0.276 0.000 2.519 131 S HA 0.706 5.179 4.470 0.004 0.000 0.309 131 S C -0.608 173.881 174.600 -0.185 0.000 1.100 131 S CA -0.651 57.424 58.200 -0.210 0.000 1.059 131 S CB 1.292 64.417 63.200 -0.126 0.000 1.008 131 S HN 0.943 nan 8.310 nan 0.000 0.478 132 V N 3.309 123.108 119.914 -0.191 0.000 2.394 132 V HA 0.503 4.625 4.120 0.004 0.000 0.282 132 V C -0.238 175.949 176.094 0.154 0.000 1.031 132 V CA -0.707 61.581 62.300 -0.021 0.000 0.881 132 V CB 1.314 33.119 31.823 -0.031 0.000 0.982 132 V HN 0.819 nan 8.190 nan 0.000 0.451 133 V N 4.149 124.288 119.914 0.375 0.000 2.417 133 V HA 0.352 4.474 4.120 0.004 0.000 0.291 133 V C -0.090 176.392 176.094 0.648 0.000 1.024 133 V CA -0.437 62.155 62.300 0.488 0.000 0.861 133 V CB 1.697 33.708 31.823 0.313 0.000 0.985 133 V HN 1.035 nan 8.190 nan 0.000 0.436 134 c N 7.306 126.263 118.600 0.594 0.000 2.303 134 c HA 0.770 5.342 4.570 0.004 0.000 0.326 134 c C -0.464 173.788 174.090 0.270 0.000 1.285 134 c CA -0.631 55.874 56.329 0.295 0.000 1.675 134 c CB 0.312 42.744 42.510 -0.130 0.000 2.289 134 c HN 0.812 nan 8.230 nan 0.000 0.512 135 L N 6.969 128.370 121.223 0.298 0.000 2.313 135 L HA 0.740 5.083 4.340 0.004 0.000 0.283 135 L C -1.169 175.844 176.870 0.239 0.000 1.013 135 L CA -0.165 54.864 54.840 0.314 0.000 0.816 135 L CB 1.321 43.660 42.059 0.467 0.000 1.236 135 L HN 0.586 nan 8.230 nan 0.000 0.419 136 L N 5.243 126.581 121.223 0.192 0.000 2.295 136 L HA 0.493 4.836 4.340 0.004 0.000 0.281 136 L C -0.366 176.703 176.870 0.332 0.000 1.018 136 L CA -0.048 54.866 54.840 0.123 0.000 0.841 136 L CB 0.938 42.930 42.059 -0.112 0.000 1.218 136 L HN 0.643 nan 8.230 nan 0.000 0.424 137 N N 2.338 121.232 118.700 0.322 0.000 2.421 137 N HA 0.311 5.053 4.740 0.004 0.000 0.285 137 N C -0.483 175.211 175.510 0.306 0.000 1.027 137 N CA -0.272 52.970 53.050 0.320 0.000 0.918 137 N CB 0.626 39.301 38.487 0.315 0.000 1.152 137 N HN 0.381 nan 8.380 nan 0.000 0.485 138 N N 1.589 120.422 118.700 0.221 0.000 2.629 138 N HA -0.231 4.511 4.740 0.004 0.000 0.278 138 N C -1.485 174.128 175.510 0.170 0.000 1.102 138 N CA 1.010 54.130 53.050 0.117 0.000 0.759 138 N CB -1.303 37.237 38.487 0.088 0.000 0.911 138 N HN 0.469 nan 8.380 nan 0.000 0.553 139 F N -1.226 118.780 119.950 0.093 0.000 2.598 139 F HA 0.850 5.380 4.527 0.004 0.000 0.327 139 F C -0.525 175.449 175.800 0.289 0.000 1.057 139 F CA -1.480 56.557 58.000 0.063 0.000 0.957 139 F CB 1.481 40.360 39.000 -0.202 0.000 1.278 139 F HN 0.069 nan 8.300 nan 0.000 0.484 140 Y N 2.036 122.543 120.300 0.346 0.000 2.480 140 Y HA 0.494 5.046 4.550 0.004 0.000 0.329 140 Y C -2.951 173.234 175.900 0.475 0.000 1.127 140 Y CA -2.130 56.184 58.100 0.356 0.000 1.037 140 Y CB 2.435 41.001 38.460 0.177 0.000 1.320 140 Y HN 0.543 nan 8.280 nan 0.000 0.446 141 P HA 0.115 nan 4.420 nan 0.000 0.286 141 P C 0.290 177.479 177.300 -0.185 0.000 1.293 141 P CA -0.082 62.504 63.100 -0.858 0.000 0.770 141 P CB 1.103 32.443 31.700 -0.601 0.000 1.206 142 R N 0.507 120.766 120.500 -0.401 0.000 2.073 142 R HA -0.101 4.242 4.340 0.004 0.000 0.234 142 R C 0.736 177.040 176.300 0.008 0.000 1.134 142 R CA 1.169 57.023 56.100 -0.411 0.000 0.952 142 R CB -1.057 28.805 30.300 -0.729 0.000 0.850 142 R HN 0.603 nan 8.270 nan 0.000 0.433 143 E N 0.385 120.548 120.200 -0.062 0.000 2.585 143 E HA 0.114 4.467 4.350 0.004 0.000 0.252 143 E C -1.416 175.210 176.600 0.042 0.000 0.981 143 E CA 0.202 56.586 56.400 -0.028 0.000 0.943 143 E CB 0.289 29.937 29.700 -0.086 0.000 0.923 143 E HN 0.348 nan 8.360 nan 0.000 0.486 144 A N 5.120 127.955 122.820 0.025 0.000 2.488 144 A HA 0.349 4.671 4.320 0.004 0.000 0.295 144 A C -1.148 176.399 177.584 -0.061 0.000 1.045 144 A CA -0.820 51.195 52.037 -0.035 0.000 0.703 144 A CB 1.454 20.328 19.000 -0.211 0.000 1.271 144 A HN 0.593 nan 8.150 nan 0.000 0.400 145 K N 2.184 122.539 120.400 -0.075 0.000 2.263 145 K HA 0.613 4.936 4.320 0.004 0.000 0.272 145 K C -1.431 175.105 176.600 -0.106 0.000 1.033 145 K CA -0.324 55.921 56.287 -0.070 0.000 0.884 145 K CB 1.154 33.620 32.500 -0.057 0.000 1.107 145 K HN 0.439 nan 8.250 nan 0.000 0.460 146 V N 5.264 125.116 119.914 -0.104 0.000 2.350 146 V HA 0.265 4.387 4.120 0.004 0.000 0.285 146 V C -0.571 175.426 176.094 -0.162 0.000 1.014 146 V CA -0.762 61.432 62.300 -0.176 0.000 0.831 146 V CB 1.245 32.959 31.823 -0.182 0.000 1.000 146 V HN 0.805 nan 8.190 nan 0.000 0.433 147 Q N 2.979 122.661 119.800 -0.197 0.000 2.312 147 Q HA 0.463 4.805 4.340 0.004 0.000 0.263 147 Q C -1.426 174.466 176.000 -0.181 0.000 0.995 147 Q CA -0.529 55.210 55.803 -0.107 0.000 0.853 147 Q CB 2.697 31.404 28.738 -0.051 0.000 1.300 147 Q HN 0.711 nan 8.270 nan 0.000 0.448 148 W N 1.994 123.293 121.300 -0.001 0.000 2.417 148 W HA 0.389 5.052 4.660 0.004 0.000 0.317 148 W C -0.116 176.383 176.519 -0.035 0.000 1.121 148 W CA -0.379 56.968 57.345 0.004 0.000 1.208 148 W CB 1.137 30.619 29.460 0.036 0.000 1.253 148 W HN 0.213 nan 8.180 nan 0.000 0.533 149 K N 2.615 123.136 120.400 0.202 0.000 2.463 149 K HA 0.507 4.829 4.320 0.004 0.000 0.255 149 K C -1.374 175.199 176.600 -0.046 0.000 0.942 149 K CA -0.846 55.463 56.287 0.037 0.000 0.814 149 K CB 2.125 34.609 32.500 -0.026 0.000 1.122 149 K HN 0.142 nan 8.250 nan 0.000 0.425 150 V N 3.615 123.426 119.914 -0.171 0.000 2.326 150 V HA 0.111 4.233 4.120 0.004 0.000 0.281 150 V C -0.357 175.494 176.094 -0.405 0.000 1.015 150 V CA -0.608 61.435 62.300 -0.428 0.000 0.823 150 V CB 1.066 32.590 31.823 -0.499 0.000 1.009 150 V HN 0.863 nan 8.190 nan 0.000 0.436 151 D N 4.150 124.348 120.400 -0.336 0.000 2.699 151 D HA -0.212 4.431 4.640 0.004 0.000 0.239 151 D C 0.803 177.012 176.300 -0.152 0.000 1.136 151 D CA 1.231 55.108 54.000 -0.204 0.000 0.668 151 D CB -1.047 39.663 40.800 -0.150 0.000 1.060 151 D HN 0.962 nan 8.370 nan 0.000 0.429 152 N N -2.680 115.938 118.700 -0.136 0.000 2.778 152 N HA -0.248 4.494 4.740 0.004 0.000 0.249 152 N C -0.092 175.364 175.510 -0.090 0.000 1.069 152 N CA 1.355 54.349 53.050 -0.095 0.000 0.831 152 N CB -0.735 37.709 38.487 -0.071 0.000 1.142 152 N HN 0.577 nan 8.380 nan 0.000 0.573 153 A N 0.175 122.919 122.820 -0.126 0.000 2.274 153 A HA 0.606 4.929 4.320 0.004 0.000 0.309 153 A C 0.039 177.578 177.584 -0.075 0.000 1.226 153 A CA -0.442 51.529 52.037 -0.109 0.000 0.853 153 A CB 0.600 19.505 19.000 -0.159 0.000 1.146 153 A HN 0.212 nan 8.150 nan 0.000 0.518 154 L N 2.758 123.958 121.223 -0.037 0.000 2.477 154 L HA 0.139 4.482 4.340 0.004 0.000 0.272 154 L C 0.318 177.197 176.870 0.014 0.000 1.157 154 L CA 0.749 55.589 54.840 -0.000 0.000 0.889 154 L CB 0.392 42.451 42.059 -0.000 0.000 1.158 154 L HN 0.677 nan 8.230 nan 0.000 0.473 155 Q N 2.956 122.792 119.800 0.061 0.000 2.221 155 Q HA 0.640 4.982 4.340 0.004 0.000 0.242 155 Q C -0.466 175.580 176.000 0.076 0.000 0.940 155 Q CA -0.349 55.492 55.803 0.064 0.000 0.896 155 Q CB 1.740 30.534 28.738 0.094 0.000 1.226 155 Q HN 0.726 nan 8.270 nan 0.000 0.463 156 S N -2.364 113.368 115.700 0.053 0.000 2.535 156 S HA 0.595 5.067 4.470 0.004 0.000 0.272 156 S C 0.387 175.010 174.600 0.038 0.000 1.149 156 S CA -0.087 58.145 58.200 0.052 0.000 0.888 156 S CB 1.539 64.763 63.200 0.039 0.000 1.110 156 S HN 0.963 nan 8.310 nan 0.000 0.463 157 G N 2.595 111.420 108.800 0.042 0.000 2.212 157 G HA2 -0.327 3.635 3.960 0.004 0.000 0.266 157 G HA3 -0.327 3.635 3.960 0.004 0.000 0.266 157 G C 0.275 175.187 174.900 0.020 0.000 0.978 157 G CA 0.663 45.781 45.100 0.030 0.000 0.632 157 G HN 1.563 nan 8.290 nan 0.000 0.537 158 N N 0.099 118.805 118.700 0.010 0.000 2.234 158 N HA 0.342 5.084 4.740 0.004 0.000 0.227 158 N C 0.346 175.823 175.510 -0.055 0.000 1.151 158 N CA 0.691 53.727 53.050 -0.022 0.000 0.865 158 N CB 0.259 38.726 38.487 -0.034 0.000 1.066 158 N HN 0.839 nan 8.380 nan 0.000 0.515 159 S N -1.034 114.664 115.700 -0.003 0.000 2.599 159 S HA 0.616 5.088 4.470 0.004 0.000 0.294 159 S C -0.823 173.824 174.600 0.080 0.000 1.094 159 S CA -0.796 57.418 58.200 0.024 0.000 0.931 159 S CB 2.343 65.621 63.200 0.129 0.000 1.093 159 S HN 0.128 nan 8.310 nan 0.000 0.488 160 Q N 0.355 120.215 119.800 0.101 0.000 2.331 160 Q HA 0.432 4.775 4.340 0.004 0.000 0.272 160 Q C -1.253 174.826 176.000 0.132 0.000 1.062 160 Q CA -0.522 55.339 55.803 0.097 0.000 0.806 160 Q CB 2.685 31.460 28.738 0.063 0.000 1.312 160 Q HN 0.742 nan 8.270 nan 0.000 0.431 161 E N 0.628 120.900 120.200 0.119 0.000 2.222 161 E HA 0.617 4.969 4.350 0.004 0.000 0.267 161 E C -1.053 175.610 176.600 0.104 0.000 0.963 161 E CA -0.574 55.901 56.400 0.126 0.000 0.837 161 E CB 2.197 31.965 29.700 0.114 0.000 1.183 161 E HN 0.279 nan 8.360 nan 0.000 0.403 162 S N 0.877 116.646 115.700 0.114 0.000 2.572 162 S HA 0.458 4.930 4.470 0.004 0.000 0.274 162 S C -1.455 173.218 174.600 0.121 0.000 1.150 162 S CA -0.620 57.641 58.200 0.101 0.000 0.944 162 S CB 1.193 64.446 63.200 0.089 0.000 1.071 162 S HN 0.233 nan 8.310 nan 0.000 0.479 163 V N 3.493 123.477 119.914 0.116 0.000 2.823 163 V HA 0.641 4.763 4.120 0.004 0.000 0.312 163 V C 0.598 176.771 176.094 0.132 0.000 1.072 163 V CA -0.809 61.575 62.300 0.142 0.000 0.937 163 V CB 2.054 33.957 31.823 0.133 0.000 1.013 163 V HN 1.000 nan 8.190 nan 0.000 0.430 164 T N 0.553 115.193 114.554 0.143 0.000 2.788 164 T HA 0.548 4.900 4.350 0.004 0.000 0.280 164 T C -0.077 174.716 174.700 0.154 0.000 0.984 164 T CA -0.642 61.524 62.100 0.110 0.000 0.972 164 T CB 0.993 69.901 68.868 0.066 0.000 1.039 164 T HN 0.656 nan 8.240 nan 0.000 0.530 165 E N 0.158 120.409 120.200 0.085 0.000 2.345 165 E HA 0.181 4.533 4.350 0.004 0.000 0.259 165 E C 0.080 176.624 176.600 -0.092 0.000 1.117 165 E CA -0.576 55.868 56.400 0.074 0.000 0.913 165 E CB 0.471 30.192 29.700 0.034 0.000 1.057 165 E HN 0.536 nan 8.360 nan 0.000 0.432 166 Q N 1.457 121.095 119.800 -0.270 0.000 2.283 166 Q HA -0.097 4.245 4.340 0.004 0.000 0.301 166 Q C -0.659 175.146 176.000 -0.325 0.000 1.063 166 Q CA 0.260 55.696 55.803 -0.612 0.000 0.952 166 Q CB 0.405 28.815 28.738 -0.547 0.000 1.166 166 Q HN 0.384 nan 8.270 nan 0.000 0.381 167 D N 0.481 120.693 120.400 -0.312 0.000 2.443 167 D HA -0.055 4.588 4.640 0.004 0.000 0.239 167 D C 0.840 177.041 176.300 -0.166 0.000 1.136 167 D CA 0.532 54.421 54.000 -0.184 0.000 0.879 167 D CB 0.896 41.605 40.800 -0.152 0.000 1.195 167 D HN 0.500 nan 8.370 nan 0.000 0.443 168 S N 2.960 118.592 115.700 -0.113 0.000 2.402 168 S HA -0.170 4.303 4.470 0.004 0.000 0.229 168 S C 1.408 175.951 174.600 -0.095 0.000 1.021 168 S CA 0.815 58.958 58.200 -0.096 0.000 0.974 168 S CB -0.118 63.046 63.200 -0.060 0.000 0.800 168 S HN 0.521 nan 8.310 nan 0.000 0.484 169 K N 1.619 121.967 120.400 -0.087 0.000 2.056 169 K HA 0.036 4.358 4.320 0.004 0.000 0.205 169 K C 1.734 178.277 176.600 -0.095 0.000 1.035 169 K CA 1.349 57.590 56.287 -0.076 0.000 0.955 169 K CB -0.280 32.187 32.500 -0.055 0.000 0.769 169 K HN 0.575 nan 8.250 nan 0.000 0.447 170 D N -0.766 119.572 120.400 -0.103 0.000 2.354 170 D HA 0.049 4.691 4.640 0.004 0.000 0.209 170 D C -0.034 176.164 176.300 -0.170 0.000 1.015 170 D CA 0.067 53.999 54.000 -0.113 0.000 0.867 170 D CB 0.508 41.262 40.800 -0.078 0.000 0.933 170 D HN -0.053 nan 8.370 nan 0.000 0.520 171 S N -1.132 114.440 115.700 -0.213 0.000 3.490 171 S HA -0.204 4.268 4.470 0.004 0.000 0.301 171 S C 0.615 175.022 174.600 -0.322 0.000 1.233 171 S CA 1.004 59.025 58.200 -0.299 0.000 0.914 171 S CB -2.676 60.327 63.200 -0.328 0.000 1.047 171 S HN 0.849 nan 8.310 nan 0.000 0.602 172 T N -1.453 112.944 114.554 -0.260 0.000 2.880 172 T HA 0.758 5.111 4.350 0.004 0.000 0.279 172 T C -0.223 174.201 174.700 -0.460 0.000 0.990 172 T CA -0.531 61.447 62.100 -0.202 0.000 0.938 172 T CB 0.932 69.756 68.868 -0.073 0.000 1.206 172 T HN 0.190 nan 8.240 nan 0.000 0.573 173 Y N -1.100 118.968 120.300 -0.386 0.000 2.602 173 Y HA 0.659 5.211 4.550 0.004 0.000 0.342 173 Y C 0.307 175.874 175.900 -0.555 0.000 1.029 173 Y CA -0.916 56.887 58.100 -0.496 0.000 1.080 173 Y CB 2.673 40.718 38.460 -0.691 0.000 1.284 173 Y HN 0.748 nan 8.280 nan 0.000 0.485 174 S N 1.728 117.419 115.700 -0.016 0.000 2.549 174 S HA 0.740 5.212 4.470 0.004 0.000 0.280 174 S C -1.724 173.061 174.600 0.309 0.000 1.109 174 S CA -0.739 57.583 58.200 0.202 0.000 0.905 174 S CB 1.843 65.132 63.200 0.149 0.000 1.081 174 S HN 0.570 nan 8.310 nan 0.000 0.477 175 L N 2.164 123.638 121.223 0.417 0.000 2.424 175 L HA 0.837 5.180 4.340 0.004 0.000 0.258 175 L C -1.193 175.813 176.870 0.226 0.000 0.995 175 L CA -0.291 54.734 54.840 0.308 0.000 0.821 175 L CB 2.093 44.367 42.059 0.358 0.000 1.383 175 L HN 0.795 nan 8.230 nan 0.000 0.410 176 S N 1.465 117.277 115.700 0.187 0.000 2.557 176 S HA 0.615 5.087 4.470 0.004 0.000 0.291 176 S C -0.986 173.734 174.600 0.200 0.000 1.116 176 S CA -0.578 57.736 58.200 0.190 0.000 0.992 176 S CB 1.794 65.094 63.200 0.166 0.000 1.028 176 S HN 0.589 nan 8.310 nan 0.000 0.484 177 S N 2.058 117.914 115.700 0.260 0.000 2.449 177 S HA 0.674 5.146 4.470 0.004 0.000 0.310 177 S C -0.764 174.137 174.600 0.502 0.000 1.096 177 S CA -0.361 58.059 58.200 0.366 0.000 1.095 177 S CB 0.860 64.292 63.200 0.386 0.000 1.007 177 S HN 0.800 nan 8.310 nan 0.000 0.474 178 T N 5.412 120.159 114.554 0.322 0.000 2.791 178 T HA 0.387 4.740 4.350 0.004 0.000 0.288 178 T C -0.675 173.995 174.700 -0.049 0.000 0.999 178 T CA -0.370 61.827 62.100 0.160 0.000 0.952 178 T CB 0.790 69.707 68.868 0.082 0.000 0.938 178 T HN 0.525 nan 8.240 nan 0.000 0.444 179 L N 4.279 125.265 121.223 -0.396 0.000 2.276 179 L HA 0.575 4.918 4.340 0.004 0.000 0.286 179 L C -0.158 176.507 176.870 -0.342 0.000 1.061 179 L CA 0.367 54.816 54.840 -0.650 0.000 0.807 179 L CB 0.969 42.182 42.059 -1.410 0.000 1.177 179 L HN 0.529 nan 8.230 nan 0.000 0.429 180 T N 6.607 121.035 114.554 -0.210 0.000 2.792 180 T HA 0.695 5.048 4.350 0.004 0.000 0.280 180 T C -0.547 174.098 174.700 -0.092 0.000 0.990 180 T CA -0.315 61.703 62.100 -0.137 0.000 0.960 180 T CB 0.832 69.650 68.868 -0.084 0.000 0.939 180 T HN 0.459 nan 8.240 nan 0.000 0.439 181 L N 1.903 123.078 121.223 -0.080 0.000 2.376 181 L HA 0.626 4.968 4.340 0.004 0.000 0.258 181 L C 0.493 177.361 176.870 -0.003 0.000 1.013 181 L CA -1.204 53.633 54.840 -0.004 0.000 0.822 181 L CB 2.307 44.417 42.059 0.084 0.000 1.388 181 L HN 0.680 nan 8.230 nan 0.000 0.413 182 S N -0.454 115.268 115.700 0.037 0.000 2.603 182 S HA 0.164 4.636 4.470 0.004 0.000 0.268 182 S C 0.792 175.439 174.600 0.079 0.000 1.317 182 S CA -0.418 57.803 58.200 0.036 0.000 1.012 182 S CB 1.396 64.620 63.200 0.040 0.000 0.926 182 S HN 0.753 nan 8.310 nan 0.000 0.539 183 K N 1.138 121.578 120.400 0.067 0.000 2.063 183 K HA -0.125 4.197 4.320 0.004 0.000 0.208 183 K C 2.182 178.868 176.600 0.144 0.000 1.048 183 K CA 1.385 57.745 56.287 0.122 0.000 0.928 183 K CB -0.912 31.635 32.500 0.079 0.000 0.713 183 K HN 0.759 nan 8.250 nan 0.000 0.442 184 A N 1.495 124.368 122.820 0.089 0.000 1.865 184 A HA -0.222 4.101 4.320 0.004 0.000 0.217 184 A C 1.784 179.415 177.584 0.078 0.000 1.191 184 A CA 2.164 54.241 52.037 0.066 0.000 0.623 184 A CB -0.814 18.211 19.000 0.041 0.000 0.826 184 A HN 0.428 nan 8.150 nan 0.000 0.444 185 D N -1.949 118.515 120.400 0.107 0.000 2.117 185 D HA -0.137 4.506 4.640 0.004 0.000 0.197 185 D C 1.688 178.126 176.300 0.230 0.000 0.987 185 D CA 1.449 55.532 54.000 0.138 0.000 0.829 185 D CB -0.447 40.438 40.800 0.141 0.000 0.961 185 D HN 0.573 nan 8.370 nan 0.000 0.460 186 Y N 1.732 122.107 120.300 0.124 0.000 2.224 186 Y HA -0.133 4.420 4.550 0.004 0.000 0.289 186 Y C 1.689 177.708 175.900 0.199 0.000 1.146 186 Y CA 1.430 59.642 58.100 0.186 0.000 1.182 186 Y CB -0.083 38.403 38.460 0.044 0.000 0.983 186 Y HN -0.013 nan 8.280 nan 0.000 0.524 187 E N 0.176 120.390 120.200 0.023 0.000 2.511 187 E HA -0.101 4.252 4.350 0.004 0.000 0.196 187 E C 1.380 177.910 176.600 -0.117 0.000 1.066 187 E CA 0.588 56.934 56.400 -0.091 0.000 0.871 187 E CB -0.039 29.653 29.700 -0.014 0.000 0.863 187 E HN 0.610 nan 8.360 nan 0.000 0.520 188 K N 0.156 120.460 120.400 -0.160 0.000 2.417 188 K HA 0.075 4.397 4.320 0.004 0.000 0.196 188 K C 0.026 176.188 176.600 -0.730 0.000 1.023 188 K CA 0.268 56.331 56.287 -0.374 0.000 1.122 188 K CB 0.309 32.584 32.500 -0.376 0.000 0.850 188 K HN 0.009 nan 8.250 nan 0.000 0.521 189 H N 0.578 119.619 119.070 -0.049 0.000 3.016 189 H HA 0.149 4.708 4.556 0.004 0.000 0.362 189 H C -0.364 174.909 175.328 -0.092 0.000 1.233 189 H CA -0.801 55.178 56.048 -0.114 0.000 1.124 189 H CB 2.155 31.780 29.762 -0.229 0.000 1.850 189 H HN 0.074 nan 8.280 nan 0.000 0.549 190 K N -0.405 119.998 120.400 0.005 0.000 2.424 190 K HA 0.240 4.563 4.320 0.004 0.000 0.198 190 K C -0.123 176.485 176.600 0.013 0.000 1.190 190 K CA 0.273 56.582 56.287 0.037 0.000 0.935 190 K CB 0.522 33.037 32.500 0.026 0.000 1.087 190 K HN 0.098 nan 8.250 nan 0.000 0.524 191 V N 2.840 122.665 119.914 -0.149 0.000 2.406 191 V HA 0.298 4.421 4.120 0.004 0.000 0.272 191 V C -1.225 174.610 176.094 -0.431 0.000 1.043 191 V CA -0.531 61.652 62.300 -0.194 0.000 0.915 191 V CB 0.047 31.784 31.823 -0.144 0.000 0.988 191 V HN 0.127 nan 8.190 nan 0.000 0.466 192 Y N 3.111 123.170 120.300 -0.402 0.000 2.328 192 Y HA 0.746 5.298 4.550 0.004 0.000 0.336 192 Y C 0.322 176.051 175.900 -0.286 0.000 0.960 192 Y CA -0.362 57.513 58.100 -0.376 0.000 1.134 192 Y CB 2.031 40.108 38.460 -0.637 0.000 1.166 192 Y HN 0.745 nan 8.280 nan 0.000 0.464 193 A N 1.879 124.744 122.820 0.075 0.000 2.515 193 A HA 0.759 5.081 4.320 0.004 0.000 0.298 193 A C -1.202 176.374 177.584 -0.013 0.000 1.059 193 A CA -0.796 51.261 52.037 0.034 0.000 0.698 193 A CB 0.582 19.549 19.000 -0.055 0.000 1.289 193 A HN 0.928 nan 8.150 nan 0.000 0.404 194 c N 0.548 118.994 118.600 -0.256 0.000 2.319 194 c HA 0.822 5.395 4.570 0.004 0.000 0.323 194 c C -0.292 173.588 174.090 -0.350 0.000 1.277 194 c CA -0.630 55.343 56.329 -0.594 0.000 1.517 194 c CB 0.225 42.057 42.510 -1.130 0.000 2.206 194 c HN 0.953 nan 8.230 nan 0.000 0.486 195 E N 2.611 122.634 120.200 -0.296 0.000 2.113 195 E HA 0.551 4.903 4.350 0.004 0.000 0.273 195 E C -0.982 175.495 176.600 -0.205 0.000 0.924 195 E CA -0.365 55.915 56.400 -0.200 0.000 0.764 195 E CB 1.339 30.957 29.700 -0.137 0.000 1.104 195 E HN 0.731 nan 8.360 nan 0.000 0.406 196 V N 4.352 124.152 119.914 -0.189 0.000 2.407 196 V HA 0.275 4.398 4.120 0.004 0.000 0.278 196 V C -0.036 175.982 176.094 -0.126 0.000 1.037 196 V CA -0.435 61.756 62.300 -0.181 0.000 0.900 196 V CB 1.650 33.345 31.823 -0.214 0.000 0.983 196 V HN 0.706 nan 8.190 nan 0.000 0.459 197 T N 5.248 119.741 114.554 -0.102 0.000 2.770 197 T HA 0.508 4.861 4.350 0.004 0.000 0.283 197 T C -0.716 173.976 174.700 -0.012 0.000 0.988 197 T CA -0.272 61.793 62.100 -0.058 0.000 0.957 197 T CB 0.341 69.173 68.868 -0.060 0.000 0.930 197 T HN 0.777 nan 8.240 nan 0.000 0.443 198 H N 2.207 121.208 119.070 -0.115 0.000 3.046 198 H HA 0.155 4.713 4.556 0.004 0.000 0.363 198 H C 0.692 175.988 175.328 -0.053 0.000 1.203 198 H CA -0.518 55.468 56.048 -0.104 0.000 1.169 198 H CB 2.016 31.683 29.762 -0.159 0.000 1.851 198 H HN 0.699 nan 8.280 nan 0.000 0.546 199 Q N 2.271 121.811 119.800 -0.433 0.000 2.297 199 Q HA -0.034 4.309 4.340 0.004 0.000 0.208 199 Q C 1.082 177.087 176.000 0.009 0.000 0.981 199 Q CA 1.848 57.534 55.803 -0.195 0.000 0.876 199 Q CB -0.136 28.470 28.738 -0.220 0.000 0.921 199 Q HN 0.707 nan 8.270 nan 0.000 0.446 200 G N 0.922 109.883 108.800 0.269 0.000 2.650 200 G HA2 0.111 4.074 3.960 0.004 0.000 0.214 200 G HA3 0.111 4.074 3.960 0.004 0.000 0.214 200 G C 0.278 175.272 174.900 0.157 0.000 1.136 200 G CA -0.089 45.179 45.100 0.279 0.000 0.789 200 G HN 0.213 nan 8.290 nan 0.000 0.536 201 L N 1.057 122.359 121.223 0.131 0.000 2.309 201 L HA 0.278 4.621 4.340 0.004 0.000 0.282 201 L C 1.713 178.596 176.870 0.022 0.000 1.036 201 L CA -0.504 54.365 54.840 0.047 0.000 0.806 201 L CB 2.001 44.070 42.059 0.016 0.000 1.220 201 L HN 0.104 nan 8.230 nan 0.000 0.429 202 S N 0.226 115.931 115.700 0.008 0.000 2.423 202 S HA -0.034 4.438 4.470 0.004 0.000 0.231 202 S C 0.667 175.261 174.600 -0.010 0.000 1.014 202 S CA 0.535 58.735 58.200 -0.000 0.000 0.965 202 S CB -0.266 62.933 63.200 -0.002 0.000 0.785 202 S HN 0.747 nan 8.310 nan 0.000 0.495 203 S N -0.136 115.554 115.700 -0.016 0.000 2.550 203 S HA 0.636 5.109 4.470 0.004 0.000 0.270 203 S C -3.519 171.060 174.600 -0.035 0.000 1.145 203 S CA -1.634 56.551 58.200 -0.025 0.000 0.852 203 S CB 0.757 63.941 63.200 -0.026 0.000 1.119 203 S HN -0.023 nan 8.310 nan 0.000 0.465 204 P HA 0.174 nan 4.420 nan 0.000 0.261 204 P C -0.970 176.288 177.300 -0.071 0.000 1.173 204 P CA -0.089 62.976 63.100 -0.059 0.000 0.760 204 P CB 0.327 31.990 31.700 -0.061 0.000 0.783 205 V N 4.257 124.117 119.914 -0.090 0.000 2.472 205 V HA 0.337 4.460 4.120 0.004 0.000 0.290 205 V C 0.385 176.406 176.094 -0.123 0.000 1.037 205 V CA 0.070 62.308 62.300 -0.104 0.000 0.908 205 V CB 1.795 33.546 31.823 -0.120 0.000 0.985 205 V HN 0.496 nan 8.190 nan 0.000 0.454 206 T N 5.496 119.983 114.554 -0.111 0.000 2.812 206 T HA 0.457 4.809 4.350 0.004 0.000 0.282 206 T C -0.480 174.156 174.700 -0.106 0.000 0.990 206 T CA -0.742 61.289 62.100 -0.115 0.000 0.960 206 T CB 1.068 69.881 68.868 -0.092 0.000 0.948 206 T HN 0.396 nan 8.240 nan 0.000 0.438 207 K N 2.287 122.618 120.400 -0.115 0.000 2.207 207 K HA 0.819 5.141 4.320 0.004 0.000 0.255 207 K C -0.231 176.354 176.600 -0.025 0.000 0.941 207 K CA -0.630 55.610 56.287 -0.078 0.000 0.825 207 K CB 2.014 34.452 32.500 -0.104 0.000 1.119 207 K HN 0.838 nan 8.250 nan 0.000 0.430 208 S N 0.764 116.483 115.700 0.031 0.000 2.636 208 S HA 0.802 5.274 4.470 0.004 0.000 0.268 208 S C -1.162 173.541 174.600 0.172 0.000 1.159 208 S CA -0.969 57.258 58.200 0.045 0.000 0.815 208 S CB 1.118 64.294 63.200 -0.039 0.000 1.130 208 S HN 0.495 nan 8.310 nan 0.000 0.471 209 F N -1.000 119.027 119.950 0.128 0.000 2.686 209 F HA 0.730 5.259 4.527 0.004 0.000 0.311 209 F C -1.488 174.409 175.800 0.162 0.000 1.128 209 F CA -1.044 57.030 58.000 0.123 0.000 0.946 209 F CB 0.894 39.969 39.000 0.125 0.000 1.336 209 F HN 0.547 nan 8.300 nan 0.000 0.457 210 N N 1.620 120.528 118.700 0.346 0.000 2.400 210 N HA 0.289 5.032 4.740 0.004 0.000 0.288 210 N C -0.921 174.839 175.510 0.416 0.000 1.024 210 N CA -0.729 52.467 53.050 0.242 0.000 0.894 210 N CB 2.209 40.783 38.487 0.146 0.000 1.173 210 N HN 0.724 nan 8.380 nan 0.000 0.487 211 R N 1.195 121.917 120.500 0.369 0.000 2.504 211 R HA 0.113 4.455 4.340 0.004 0.000 0.291 211 R C 1.126 177.541 176.300 0.191 0.000 0.974 211 R CA 1.398 57.692 56.100 0.323 0.000 1.077 211 R CB -0.285 30.080 30.300 0.108 0.000 0.926 211 R HN 0.849 nan 8.270 nan 0.000 0.407 212 G N 3.532 112.436 108.800 0.175 0.000 3.594 212 G HA2 -0.328 3.634 3.960 0.004 0.000 0.285 212 G HA3 -0.328 3.634 3.960 0.004 0.000 0.285 212 G C -0.162 174.794 174.900 0.095 0.000 1.551 212 G CA 0.201 45.365 45.100 0.107 0.000 1.061 212 G HN 0.658 nan 8.290 nan 0.000 0.624 213 E N 0.000 120.252 120.200 0.087 0.000 2.725 213 E HA 0.000 4.352 4.350 0.004 0.000 0.291 213 E CA 0.000 56.444 56.400 0.074 0.000 0.976 213 E CB 0.000 29.735 29.700 0.058 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440