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 1squ_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDARIVNALI GSVYETIRDV LGIEPKTGKP STVSHIEIPH SLVTVIGITG DATA SEQUENCE GIEGSLIYSF SSETALKVVS AMMGGMEYNQ LDELALSAIG ELGNMTAGKL DATA SEQUENCE AMKLEHLGKH VDITPPTVVS GRDLKIKSFG VILKLPISVF SEEDFDLHLS DATA SEQUENCE VKSG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 D N 2.114 122.516 120.400 0.002 0.000 2.425 2 D HA 0.417 5.050 4.640 -0.011 0.000 0.247 2 D C 0.899 177.197 176.300 -0.003 0.000 1.147 2 D CA 0.976 54.975 54.000 -0.002 0.000 0.879 2 D CB 1.751 42.548 40.800 -0.005 0.000 1.179 2 D HN 0.646 nan 8.370 nan 0.000 0.456 3 A N 5.153 127.970 122.820 -0.004 0.000 1.978 3 A HA -0.216 4.098 4.320 -0.011 0.000 0.220 3 A C 2.053 179.632 177.584 -0.009 0.000 1.170 3 A CA 1.236 53.269 52.037 -0.007 0.000 0.636 3 A CB -0.206 18.790 19.000 -0.008 0.000 0.810 3 A HN 0.690 nan 8.150 nan 0.000 0.448 4 R N -0.383 120.112 120.500 -0.009 0.000 2.083 4 R HA -0.119 4.215 4.340 -0.011 0.000 0.237 4 R C 1.978 178.271 176.300 -0.012 0.000 1.137 4 R CA 1.721 57.815 56.100 -0.010 0.000 0.951 4 R CB -0.619 29.675 30.300 -0.010 0.000 0.851 4 R HN 0.570 nan 8.270 nan 0.000 0.434 5 I N 0.541 121.105 120.570 -0.010 0.000 2.142 5 I HA -0.270 3.894 4.170 -0.011 0.000 0.240 5 I C 2.364 178.478 176.117 -0.005 0.000 1.078 5 I CA 1.300 62.594 61.300 -0.009 0.000 1.343 5 I CB -0.414 37.584 38.000 -0.004 0.000 1.046 5 I HN -0.034 nan 8.210 nan 0.000 0.405 6 V N 1.304 121.215 119.914 -0.004 0.000 2.324 6 V HA -0.298 3.816 4.120 -0.011 0.000 0.250 6 V C 2.126 178.215 176.094 -0.008 0.000 1.060 6 V CA 2.054 64.351 62.300 -0.004 0.000 1.042 6 V CB -0.986 30.834 31.823 -0.005 0.000 0.650 6 V HN 0.459 nan 8.190 nan 0.000 0.450 7 N N 0.533 119.225 118.700 -0.013 0.000 2.171 7 N HA -0.049 4.685 4.740 -0.011 0.000 0.184 7 N C 1.928 177.429 175.510 -0.016 0.000 1.021 7 N CA 1.601 54.640 53.050 -0.019 0.000 0.854 7 N CB -0.609 37.866 38.487 -0.021 0.000 0.994 7 N HN 0.484 nan 8.380 nan 0.000 0.426 8 A N 1.000 123.812 122.820 -0.014 0.000 1.940 8 A HA -0.113 4.200 4.320 -0.011 0.000 0.219 8 A C 2.195 179.774 177.584 -0.008 0.000 1.176 8 A CA 1.044 53.071 52.037 -0.016 0.000 0.631 8 A CB -0.656 18.329 19.000 -0.025 0.000 0.814 8 A HN 0.247 nan 8.150 nan 0.000 0.446 9 L N -0.009 121.214 121.223 -0.001 0.000 1.988 9 L HA -0.081 4.252 4.340 -0.011 0.000 0.207 9 L C 2.259 179.138 176.870 0.016 0.000 1.071 9 L CA 1.836 56.682 54.840 0.011 0.000 0.744 9 L CB -0.613 41.455 42.059 0.015 0.000 0.893 9 L HN 0.428 nan 8.230 nan 0.000 0.433 10 I N -0.018 120.558 120.570 0.009 0.000 2.113 10 I HA -0.358 3.806 4.170 -0.011 0.000 0.242 10 I C 2.491 178.631 176.117 0.038 0.000 1.057 10 I CA 1.791 63.099 61.300 0.014 0.000 1.314 10 I CB -1.262 36.732 38.000 -0.010 0.000 1.022 10 I HN 0.495 nan 8.210 nan 0.000 0.408 11 G N -0.267 108.543 108.800 0.016 0.000 2.440 11 G HA2 -0.250 3.703 3.960 -0.011 0.000 0.218 11 G HA3 -0.250 3.703 3.960 -0.011 0.000 0.218 11 G C 1.731 176.682 174.900 0.085 0.000 1.154 11 G CA 1.113 46.235 45.100 0.036 0.000 0.767 11 G HN 0.417 nan 8.290 nan 0.000 0.552 12 S N -0.026 115.702 115.700 0.046 0.000 2.368 12 S HA -0.104 4.359 4.470 -0.011 0.000 0.225 12 S C 2.478 177.099 174.600 0.035 0.000 1.030 12 S CA 1.183 59.405 58.200 0.036 0.000 0.999 12 S CB -0.276 62.936 63.200 0.019 0.000 0.844 12 S HN 0.189 nan 8.310 nan 0.000 0.459 13 V N 0.690 120.626 119.914 0.036 0.000 2.358 13 V HA -0.164 3.950 4.120 -0.011 0.000 0.246 13 V C 1.914 178.001 176.094 -0.012 0.000 1.047 13 V CA 1.756 64.058 62.300 0.003 0.000 1.035 13 V CB -0.738 31.087 31.823 0.004 0.000 0.658 13 V HN 0.531 nan 8.190 nan 0.000 0.452 14 Y N 1.519 121.775 120.300 -0.072 0.000 2.060 14 Y HA -0.260 4.284 4.550 -0.010 0.000 0.276 14 Y C 2.624 178.481 175.900 -0.072 0.000 1.127 14 Y CA 2.259 60.311 58.100 -0.081 0.000 1.104 14 Y CB -0.467 37.955 38.460 -0.064 0.000 0.983 14 Y HN 0.305 nan 8.280 nan 0.000 0.483 15 E N -0.648 119.652 120.200 0.167 0.000 2.086 15 E HA -0.252 4.092 4.350 -0.011 0.000 0.200 15 E C 2.085 178.647 176.600 -0.062 0.000 1.012 15 E CA 2.099 58.536 56.400 0.061 0.000 0.812 15 E CB -0.405 29.369 29.700 0.123 0.000 0.743 15 E HN 0.504 nan 8.360 nan 0.000 0.453 16 T N 1.641 116.168 114.554 -0.046 0.000 2.674 16 T HA -0.139 4.205 4.350 -0.011 0.000 0.265 16 T C 2.068 176.704 174.700 -0.106 0.000 1.039 16 T CA 1.456 63.521 62.100 -0.058 0.000 1.150 16 T CB -0.297 68.550 68.868 -0.034 0.000 0.864 16 T HN 0.325 nan 8.240 nan 0.000 0.427 17 I N 0.148 120.622 120.570 -0.160 0.000 3.334 17 I HA 0.147 4.310 4.170 -0.011 0.000 0.282 17 I C 2.138 178.112 176.117 -0.239 0.000 1.313 17 I CA 1.071 62.250 61.300 -0.201 0.000 1.396 17 I CB -0.182 37.647 38.000 -0.285 0.000 1.054 17 I HN 0.001 nan 8.210 nan 0.000 0.495 18 R N 0.684 121.026 120.500 -0.263 0.000 2.075 18 R HA -0.040 4.294 4.340 -0.011 0.000 0.220 18 R C 1.524 177.735 176.300 -0.148 0.000 1.118 18 R CA 1.289 57.230 56.100 -0.265 0.000 0.986 18 R CB -0.042 30.032 30.300 -0.377 0.000 0.884 18 R HN 0.347 nan 8.270 nan 0.000 0.439 19 D N -0.067 120.268 120.400 -0.109 0.000 2.194 19 D HA -0.078 4.556 4.640 -0.011 0.000 0.204 19 D C 1.827 178.100 176.300 -0.046 0.000 0.964 19 D CA 0.966 54.930 54.000 -0.060 0.000 0.846 19 D CB 0.234 41.012 40.800 -0.037 0.000 0.962 19 D HN 0.124 nan 8.370 nan 0.000 0.490 20 V N 0.492 120.375 119.914 -0.051 0.000 2.575 20 V HA -0.002 4.112 4.120 -0.011 0.000 0.242 20 V C 2.374 178.453 176.094 -0.025 0.000 1.045 20 V CA 0.689 62.971 62.300 -0.030 0.000 1.065 20 V CB -0.026 31.784 31.823 -0.022 0.000 0.717 20 V HN 0.116 nan 8.190 nan 0.000 0.467 21 L N 0.224 121.420 121.223 -0.045 0.000 2.416 21 L HA 0.336 4.670 4.340 -0.011 0.000 0.216 21 L C 1.857 178.715 176.870 -0.021 0.000 1.098 21 L CA 0.977 55.808 54.840 -0.015 0.000 0.840 21 L CB -0.211 41.821 42.059 -0.045 0.000 0.981 21 L HN 0.572 nan 8.230 nan 0.000 0.462 22 G N 1.680 110.443 108.800 -0.062 0.000 2.162 22 G HA2 -0.307 3.647 3.960 -0.011 0.000 0.260 22 G HA3 -0.307 3.647 3.960 -0.011 0.000 0.260 22 G C 0.038 174.891 174.900 -0.079 0.000 0.976 22 G CA 0.526 45.591 45.100 -0.058 0.000 0.655 22 G HN 0.368 nan 8.290 nan 0.000 0.533 23 I N -1.552 118.941 120.570 -0.128 0.000 2.509 23 I HA 0.767 4.930 4.170 -0.011 0.000 0.293 23 I C -0.241 175.718 176.117 -0.263 0.000 1.020 23 I CA -1.762 59.442 61.300 -0.161 0.000 1.088 23 I CB 1.581 39.490 38.000 -0.151 0.000 1.267 23 I HN 0.094 nan 8.210 nan 0.000 0.430 24 E N 8.015 128.068 120.200 -0.245 0.000 2.257 24 E HA 0.293 4.636 4.350 -0.011 0.000 0.278 24 E C -2.212 174.209 176.600 -0.299 0.000 1.049 24 E CA -1.635 54.563 56.400 -0.336 0.000 0.876 24 E CB 0.405 29.987 29.700 -0.197 0.000 1.035 24 E HN 0.526 nan 8.360 nan 0.000 0.419 25 P HA 0.068 nan 4.420 nan 0.000 0.276 25 P C -0.910 176.326 177.300 -0.106 0.000 1.261 25 P CA -0.442 62.490 63.100 -0.280 0.000 0.800 25 P CB 0.851 32.359 31.700 -0.321 0.000 1.066 26 K N 0.930 121.262 120.400 -0.112 0.000 2.478 26 K HA 0.212 4.525 4.320 -0.011 0.000 0.236 26 K C -0.119 176.458 176.600 -0.039 0.000 1.021 26 K CA -0.366 55.895 56.287 -0.044 0.000 1.010 26 K CB 0.177 32.642 32.500 -0.057 0.000 1.331 26 K HN 0.438 nan 8.250 nan 0.000 0.470 27 T N 1.762 116.316 114.554 -0.000 0.000 2.946 27 T HA 0.216 4.559 4.350 -0.011 0.000 0.311 27 T C 0.644 175.334 174.700 -0.016 0.000 1.063 27 T CA 0.152 62.247 62.100 -0.008 0.000 1.139 27 T CB 0.670 69.545 68.868 0.010 0.000 0.994 27 T HN 0.669 nan 8.240 nan 0.000 0.547 28 G N 2.816 111.604 108.800 -0.019 0.000 2.695 28 G HA2 0.427 4.380 3.960 -0.011 0.000 0.213 28 G HA3 0.427 4.380 3.960 -0.011 0.000 0.213 28 G C -0.687 174.204 174.900 -0.016 0.000 1.406 28 G CA -0.780 44.311 45.100 -0.016 0.000 1.049 28 G HN 0.900 nan 8.290 nan 0.000 0.573 29 K N 0.813 121.204 120.400 -0.014 0.000 2.211 29 K HA 0.407 4.721 4.320 -0.011 0.000 0.275 29 K C -2.369 174.221 176.600 -0.016 0.000 1.024 29 K CA -1.412 54.867 56.287 -0.013 0.000 0.887 29 K CB 1.267 33.761 32.500 -0.009 0.000 1.084 29 K HN 0.042 nan 8.250 nan 0.000 0.463 30 P HA -0.059 nan 4.420 nan 0.000 0.267 30 P C -1.334 175.959 177.300 -0.011 0.000 1.201 30 P CA 0.045 63.136 63.100 -0.015 0.000 0.775 30 P CB 0.746 32.440 31.700 -0.011 0.000 0.854 31 S N 0.433 116.127 115.700 -0.010 0.000 2.586 31 S HA 0.280 4.744 4.470 -0.011 0.000 0.296 31 S C -0.958 173.649 174.600 0.012 0.000 1.120 31 S CA -0.699 57.502 58.200 0.000 0.000 0.927 31 S CB 0.179 63.378 63.200 -0.002 0.000 1.114 31 S HN 0.244 nan 8.310 nan 0.000 0.453 32 T N 3.685 118.251 114.554 0.021 0.000 2.884 32 T HA 0.578 4.922 4.350 -0.011 0.000 0.298 32 T C -0.291 174.434 174.700 0.042 0.000 0.998 32 T CA -0.298 61.822 62.100 0.032 0.000 1.124 32 T CB 1.291 70.175 68.868 0.027 0.000 0.931 32 T HN 0.761 nan 8.240 nan 0.000 0.531 33 V N 2.183 122.130 119.914 0.055 0.000 3.007 33 V HA 0.455 4.569 4.120 -0.011 0.000 0.311 33 V C 1.076 177.203 176.094 0.056 0.000 1.120 33 V CA -0.244 62.092 62.300 0.060 0.000 0.980 33 V CB 2.453 34.316 31.823 0.067 0.000 1.033 33 V HN 1.022 nan 8.190 nan 0.000 0.429 34 S N 2.954 118.711 115.700 0.095 0.000 2.425 34 S HA 0.072 4.535 4.470 -0.011 0.000 0.225 34 S C 0.590 175.262 174.600 0.119 0.000 1.024 34 S CA 1.028 59.287 58.200 0.098 0.000 0.951 34 S CB -0.244 63.017 63.200 0.102 0.000 0.796 34 S HN 1.045 nan 8.310 nan 0.000 0.498 35 H N -0.603 118.428 119.070 -0.065 0.000 2.959 35 H HA 0.653 5.203 4.556 -0.011 0.000 0.296 35 H C -1.532 173.707 175.328 -0.147 0.000 1.421 35 H CA -1.610 54.370 56.048 -0.113 0.000 1.206 35 H CB 0.570 30.273 29.762 -0.100 0.000 1.891 35 H HN 0.219 nan 8.280 nan 0.000 0.573 36 I N 1.691 121.998 120.570 -0.440 0.000 2.439 36 I HA 0.151 4.314 4.170 -0.011 0.000 0.283 36 I C -0.502 175.375 176.117 -0.400 0.000 1.023 36 I CA -0.654 60.293 61.300 -0.588 0.000 1.100 36 I CB 1.857 39.491 38.000 -0.610 0.000 1.238 36 I HN 0.314 nan 8.210 nan 0.000 0.445 37 E N 7.102 127.066 120.200 -0.394 0.000 2.200 37 E HA 0.465 4.808 4.350 -0.011 0.000 0.283 37 E C -0.546 175.990 176.600 -0.107 0.000 1.015 37 E CA -0.396 55.910 56.400 -0.157 0.000 0.819 37 E CB 2.444 32.092 29.700 -0.087 0.000 1.081 37 E HN 0.487 nan 8.360 nan 0.000 0.397 38 I N 5.328 125.847 120.570 -0.086 0.000 2.371 38 I HA 0.164 4.328 4.170 -0.011 0.000 0.282 38 I C -1.640 174.397 176.117 -0.133 0.000 1.031 38 I CA -1.846 59.405 61.300 -0.081 0.000 1.180 38 I CB 1.436 39.403 38.000 -0.054 0.000 1.336 38 I HN 0.184 nan 8.210 nan 0.000 0.467 39 P HA -0.002 nan 4.420 nan 0.000 0.231 39 P C 0.309 177.394 177.300 -0.358 0.000 1.168 39 P CA 1.080 63.970 63.100 -0.350 0.000 0.779 39 P CB 0.110 31.535 31.700 -0.458 0.000 0.844 40 H N -0.766 118.318 119.070 0.023 0.000 2.584 40 H HA 0.371 4.920 4.556 -0.011 0.000 0.299 40 H C 0.962 176.295 175.328 0.009 0.000 1.548 40 H CA 0.167 56.231 56.048 0.028 0.000 1.544 40 H CB 0.222 30.005 29.762 0.034 0.000 1.732 40 H HN -0.076 nan 8.280 nan 0.000 0.813 41 S N -0.641 115.164 115.700 0.174 0.000 2.780 41 S HA 0.314 4.778 4.470 -0.011 0.000 0.248 41 S C 0.146 174.776 174.600 0.049 0.000 1.036 41 S CA -0.363 57.886 58.200 0.081 0.000 1.061 41 S CB 0.337 63.581 63.200 0.073 0.000 1.037 41 S HN 0.233 nan 8.310 nan 0.000 0.584 42 L N 1.926 123.173 121.223 0.040 0.000 2.404 42 L HA 0.724 5.058 4.340 -0.011 0.000 0.272 42 L C -1.343 175.434 176.870 -0.155 0.000 0.980 42 L CA -0.643 54.178 54.840 -0.032 0.000 0.836 42 L CB 2.170 44.243 42.059 0.022 0.000 1.238 42 L HN 0.113 nan 8.230 nan 0.000 0.408 43 V N 2.833 122.646 119.914 -0.167 0.000 2.638 43 V HA 0.629 4.743 4.120 -0.011 0.000 0.306 43 V C -0.451 175.460 176.094 -0.305 0.000 1.052 43 V CA 0.064 62.212 62.300 -0.253 0.000 0.885 43 V CB 2.540 34.264 31.823 -0.164 0.000 0.999 43 V HN 0.734 nan 8.190 nan 0.000 0.424 44 T N 5.769 120.006 114.554 -0.528 0.000 2.855 44 T HA 0.726 5.070 4.350 -0.011 0.000 0.281 44 T C -0.845 173.524 174.700 -0.553 0.000 1.007 44 T CA -0.379 61.371 62.100 -0.584 0.000 1.009 44 T CB 1.608 69.930 68.868 -0.911 0.000 0.983 44 T HN 0.617 nan 8.240 nan 0.000 0.455 45 V N 4.038 123.761 119.914 -0.319 0.000 2.588 45 V HA 0.574 4.687 4.120 -0.011 0.000 0.304 45 V C -0.601 175.417 176.094 -0.127 0.000 1.042 45 V CA -0.818 61.358 62.300 -0.205 0.000 0.877 45 V CB 1.712 33.460 31.823 -0.124 0.000 0.996 45 V HN 0.793 nan 8.190 nan 0.000 0.425 46 I N 3.331 123.853 120.570 -0.080 0.000 2.447 46 I HA 0.603 4.767 4.170 -0.011 0.000 0.287 46 I C 0.803 176.920 176.117 -0.000 0.000 1.023 46 I CA -0.371 60.918 61.300 -0.019 0.000 1.083 46 I CB 2.032 40.047 38.000 0.025 0.000 1.245 46 I HN 0.758 nan 8.210 nan 0.000 0.434 47 G N 6.458 115.260 108.800 0.003 0.000 2.537 47 G HA2 0.764 4.718 3.960 -0.011 0.000 0.273 47 G HA3 0.764 4.718 3.960 -0.011 0.000 0.273 47 G C -0.670 174.240 174.900 0.018 0.000 1.189 47 G CA -0.335 44.771 45.100 0.011 0.000 0.881 47 G HN 0.520 nan 8.290 nan 0.000 0.535 48 I N 0.026 120.607 120.570 0.019 0.000 2.656 48 I HA 0.416 4.580 4.170 -0.011 0.000 0.292 48 I C 0.028 176.156 176.117 0.019 0.000 1.144 48 I CA -0.731 60.582 61.300 0.021 0.000 1.038 48 I CB 2.798 40.812 38.000 0.024 0.000 1.244 48 I HN 0.699 nan 8.210 nan 0.000 0.420 49 T N 1.079 115.645 114.554 0.020 0.000 2.907 49 T HA 0.940 5.283 4.350 -0.011 0.000 0.290 49 T C 0.223 174.938 174.700 0.025 0.000 1.066 49 T CA 0.005 62.116 62.100 0.019 0.000 1.012 49 T CB 2.067 70.944 68.868 0.015 0.000 1.184 49 T HN 1.373 nan 8.240 nan 0.000 0.522 50 G N 0.792 109.608 108.800 0.026 0.000 2.662 50 G HA2 0.010 3.964 3.960 -0.011 0.000 0.236 50 G HA3 0.010 3.964 3.960 -0.011 0.000 0.236 50 G C 1.073 175.994 174.900 0.035 0.000 1.212 50 G CA 0.330 45.453 45.100 0.038 0.000 0.968 50 G HN 1.702 nan 8.290 nan 0.000 0.576 51 G N 0.454 109.279 108.800 0.041 0.000 2.469 51 G HA2 0.277 4.231 3.960 -0.011 0.000 0.220 51 G HA3 0.277 4.231 3.960 -0.011 0.000 0.220 51 G C 0.918 175.823 174.900 0.009 0.000 1.136 51 G CA 2.509 47.620 45.100 0.018 0.000 0.759 51 G HN 1.944 nan 8.290 nan 0.000 0.562 52 I N -1.217 119.360 120.570 0.011 0.000 2.534 52 I HA 0.545 4.709 4.170 -0.011 0.000 0.288 52 I C -1.068 175.059 176.117 0.017 0.000 1.077 52 I CA -1.647 59.660 61.300 0.012 0.000 1.051 52 I CB 2.276 40.280 38.000 0.007 0.000 1.234 52 I HN 0.243 nan 8.210 nan 0.000 0.425 53 E N 5.673 125.884 120.200 0.019 0.000 2.165 53 E HA 0.845 5.188 4.350 -0.011 0.000 0.266 53 E C -0.401 176.215 176.600 0.028 0.000 0.889 53 E CA -0.797 55.615 56.400 0.020 0.000 0.756 53 E CB 1.814 31.523 29.700 0.014 0.000 1.131 53 E HN 1.007 nan 8.360 nan 0.000 0.411 54 G N 2.365 111.184 108.800 0.031 0.000 2.649 54 G HA2 0.415 4.369 3.960 -0.011 0.000 0.078 54 G HA3 0.415 4.369 3.960 -0.011 0.000 0.078 54 G C -0.792 174.130 174.900 0.038 0.000 1.110 54 G CA 0.032 45.157 45.100 0.042 0.000 1.269 54 G HN 1.126 nan 8.290 nan 0.000 0.581 55 S N -1.542 114.182 115.700 0.039 0.000 2.655 55 S HA 0.704 5.168 4.470 -0.011 0.000 0.266 55 S C -2.344 172.280 174.600 0.041 0.000 1.149 55 S CA -0.495 57.724 58.200 0.032 0.000 0.818 55 S CB 1.770 64.984 63.200 0.022 0.000 1.130 55 S HN 1.758 nan 8.310 nan 0.000 0.476 56 L N 0.967 122.212 121.223 0.036 0.000 2.406 56 L HA 0.762 5.096 4.340 -0.011 0.000 0.272 56 L C -1.741 175.137 176.870 0.015 0.000 0.980 56 L CA -0.705 54.175 54.840 0.067 0.000 0.831 56 L CB 1.033 43.154 42.059 0.103 0.000 1.253 56 L HN 0.847 nan 8.230 nan 0.000 0.406 57 I N 6.330 126.918 120.570 0.030 0.000 2.447 57 I HA 0.444 4.608 4.170 -0.011 0.000 0.287 57 I C -1.354 174.754 176.117 -0.016 0.000 1.023 57 I CA -0.748 60.498 61.300 -0.090 0.000 1.083 57 I CB 1.648 39.609 38.000 -0.064 0.000 1.245 57 I HN 0.606 nan 8.210 nan 0.000 0.434 58 Y N 3.999 124.252 120.300 -0.077 0.000 2.492 58 Y HA 0.861 5.404 4.550 -0.011 0.000 0.346 58 Y C -0.561 175.095 175.900 -0.407 0.000 0.997 58 Y CA -1.307 56.698 58.100 -0.158 0.000 1.025 58 Y CB 1.503 39.888 38.460 -0.124 0.000 1.263 58 Y HN 0.540 nan 8.280 nan 0.000 0.454 59 S N 2.473 118.001 115.700 -0.287 0.000 2.651 59 S HA 0.944 5.407 4.470 -0.011 0.000 0.279 59 S C -1.458 172.685 174.600 -0.762 0.000 1.148 59 S CA -0.675 57.179 58.200 -0.576 0.000 0.837 59 S CB 2.340 65.450 63.200 -0.150 0.000 1.138 59 S HN 1.196 nan 8.310 nan 0.000 0.478 60 F N -1.786 117.886 119.950 -0.465 0.000 2.842 60 F HA 0.728 5.249 4.527 -0.010 0.000 0.319 60 F C -0.059 175.367 175.800 -0.624 0.000 1.159 60 F CA -0.956 56.391 58.000 -1.088 0.000 0.902 60 F CB 0.127 38.670 39.000 -0.761 0.000 1.311 60 F HN 0.837 nan 8.300 nan 0.000 0.453 61 S N 0.028 115.616 115.700 -0.187 0.000 2.592 61 S HA 0.230 4.694 4.470 -0.011 0.000 0.256 61 S C 0.677 175.339 174.600 0.104 0.000 1.369 61 S CA 0.153 58.425 58.200 0.120 0.000 0.984 61 S CB 0.607 63.896 63.200 0.148 0.000 0.919 61 S HN 0.713 nan 8.310 nan 0.000 0.576 62 S N 0.825 116.581 115.700 0.094 0.000 2.395 62 S HA -0.032 4.432 4.470 -0.011 0.000 0.225 62 S C 1.695 176.307 174.600 0.020 0.000 1.027 62 S CA 0.998 59.238 58.200 0.065 0.000 0.965 62 S CB -0.575 62.662 63.200 0.063 0.000 0.812 62 S HN 0.773 nan 8.310 nan 0.000 0.482 63 E N 1.455 121.665 120.200 0.018 0.000 2.110 63 E HA -0.067 4.277 4.350 -0.011 0.000 0.193 63 E C 2.116 178.676 176.600 -0.066 0.000 0.988 63 E CA 1.426 57.819 56.400 -0.012 0.000 0.804 63 E CB -0.688 29.016 29.700 0.008 0.000 0.745 63 E HN 0.378 nan 8.360 nan 0.000 0.458 64 T N 0.126 114.639 114.554 -0.069 0.000 2.942 64 T HA 0.001 4.345 4.350 -0.011 0.000 0.265 64 T C 1.870 176.388 174.700 -0.302 0.000 1.062 64 T CA 0.899 62.922 62.100 -0.129 0.000 1.139 64 T CB -0.210 68.596 68.868 -0.104 0.000 0.883 64 T HN 0.270 nan 8.240 nan 0.000 0.468 65 A N 1.671 124.324 122.820 -0.279 0.000 1.908 65 A HA -0.036 4.278 4.320 -0.011 0.000 0.218 65 A C 2.222 179.691 177.584 -0.191 0.000 1.181 65 A CA 1.266 53.153 52.037 -0.250 0.000 0.627 65 A CB -0.830 18.168 19.000 -0.003 0.000 0.818 65 A HN 0.481 nan 8.150 nan 0.000 0.445 66 L N -0.642 120.496 121.223 -0.141 0.000 1.976 66 L HA -0.231 4.103 4.340 -0.011 0.000 0.209 66 L C 2.559 179.302 176.870 -0.212 0.000 1.071 66 L CA 2.000 56.761 54.840 -0.131 0.000 0.746 66 L CB -0.730 41.303 42.059 -0.043 0.000 0.890 66 L HN 0.323 nan 8.230 nan 0.000 0.432 67 K N -0.054 120.166 120.400 -0.300 0.000 2.113 67 K HA -0.176 4.138 4.320 -0.011 0.000 0.208 67 K C 2.041 178.356 176.600 -0.475 0.000 1.047 67 K CA 1.375 57.331 56.287 -0.551 0.000 0.928 67 K CB -0.485 31.409 32.500 -1.009 0.000 0.716 67 K HN 0.118 nan 8.250 nan 0.000 0.446 68 V N 1.107 120.896 119.914 -0.209 0.000 2.223 68 V HA -0.251 3.863 4.120 -0.011 0.000 0.244 68 V C 2.350 178.412 176.094 -0.054 0.000 1.045 68 V CA 1.700 64.034 62.300 0.057 0.000 1.000 68 V CB -0.362 31.426 31.823 -0.057 0.000 0.635 68 V HN 0.085 nan 8.190 nan 0.000 0.445 69 V N -0.350 119.459 119.914 -0.175 0.000 2.255 69 V HA -0.295 3.819 4.120 -0.011 0.000 0.247 69 V C 2.678 178.613 176.094 -0.265 0.000 1.051 69 V CA 2.477 64.613 62.300 -0.273 0.000 1.018 69 V CB -0.927 30.580 31.823 -0.528 0.000 0.641 69 V HN 0.622 nan 8.190 nan 0.000 0.445 70 S N -0.301 115.246 115.700 -0.255 0.000 2.402 70 S HA -0.233 4.230 4.470 -0.011 0.000 0.233 70 S C 2.017 176.579 174.600 -0.064 0.000 1.030 70 S CA 1.722 59.856 58.200 -0.109 0.000 1.003 70 S CB -0.320 62.840 63.200 -0.068 0.000 0.813 70 S HN 0.648 nan 8.310 nan 0.000 0.477 71 A N 0.820 123.603 122.820 -0.062 0.000 1.930 71 A HA 0.157 4.470 4.320 -0.011 0.000 0.215 71 A C 2.184 179.771 177.584 0.006 0.000 1.176 71 A CA 1.190 53.230 52.037 0.006 0.000 0.632 71 A CB -0.485 18.586 19.000 0.118 0.000 0.819 71 A HN 0.623 nan 8.150 nan 0.000 0.445 72 M N -1.008 118.584 119.600 -0.014 0.000 2.319 72 M HA 0.029 4.503 4.480 -0.011 0.000 0.265 72 M C 1.261 177.554 176.300 -0.012 0.000 1.068 72 M CA 0.798 56.090 55.300 -0.013 0.000 1.118 72 M CB -0.165 32.421 32.600 -0.023 0.000 1.395 72 M HN 0.227 nan 8.290 nan 0.000 0.435 73 M N 0.018 119.607 119.600 -0.019 0.000 2.696 73 M HA 0.126 4.599 4.480 -0.011 0.000 0.220 73 M C 1.431 177.743 176.300 0.020 0.000 1.133 73 M CA 0.683 55.990 55.300 0.011 0.000 1.016 73 M CB -1.186 31.439 32.600 0.041 0.000 1.740 73 M HN 0.569 nan 8.290 nan 0.000 0.502 74 G N 0.079 108.885 108.800 0.010 0.000 2.363 74 G HA2 -0.299 3.655 3.960 -0.011 0.000 0.238 74 G HA3 -0.299 3.655 3.960 -0.011 0.000 0.238 74 G C 0.869 175.775 174.900 0.010 0.000 1.062 74 G CA 0.390 45.496 45.100 0.011 0.000 0.629 74 G HN 0.696 nan 8.290 nan 0.000 0.514 75 G N -0.547 108.262 108.800 0.014 0.000 3.827 75 G HA2 0.342 4.295 3.960 -0.011 0.000 0.218 75 G HA3 0.342 4.295 3.960 -0.011 0.000 0.218 75 G C 0.595 175.508 174.900 0.022 0.000 0.892 75 G CA 0.585 45.691 45.100 0.010 0.000 0.857 75 G HN 1.774 nan 8.290 nan 0.000 0.508 76 M N 1.837 121.462 119.600 0.042 0.000 2.243 76 M HA 0.356 4.830 4.480 -0.011 0.000 0.365 76 M C 0.343 176.696 176.300 0.088 0.000 1.327 76 M CA 0.475 55.811 55.300 0.061 0.000 0.918 76 M CB 0.324 32.978 32.600 0.089 0.000 1.894 76 M HN 0.235 nan 8.290 nan 0.000 0.473 77 E N 2.067 122.299 120.200 0.052 0.000 2.447 77 E HA 0.100 4.444 4.350 -0.011 0.000 0.259 77 E C -1.578 175.100 176.600 0.130 0.000 1.196 77 E CA 0.071 56.503 56.400 0.054 0.000 0.995 77 E CB 0.517 30.221 29.700 0.006 0.000 0.974 77 E HN 0.719 nan 8.360 nan 0.000 0.465 78 Y N 0.501 120.773 120.300 -0.047 0.000 2.677 78 Y HA 0.241 4.789 4.550 -0.003 0.000 0.334 78 Y C -0.239 175.636 175.900 -0.042 0.000 1.196 78 Y CA -0.726 57.350 58.100 -0.040 0.000 1.059 78 Y CB 1.773 40.207 38.460 -0.043 0.000 1.315 78 Y HN 0.632 nan 8.280 nan 0.000 0.455 79 N N 1.718 120.512 118.700 0.156 0.000 2.939 79 N HA -0.016 4.718 4.740 -0.011 0.000 0.185 79 N C -1.934 173.624 175.510 0.080 0.000 1.249 79 N CA 0.165 53.277 53.050 0.102 0.000 2.154 79 N CB 0.291 38.787 38.487 0.016 0.000 1.223 79 N HN 0.764 nan 8.380 nan 0.000 0.707 80 Q N 1.527 121.418 119.800 0.152 0.000 2.337 80 Q HA 0.311 4.644 4.340 -0.011 0.000 0.260 80 Q C -0.436 175.721 176.000 0.262 0.000 0.982 80 Q CA -0.588 55.278 55.803 0.104 0.000 0.734 80 Q CB 1.906 30.610 28.738 -0.057 0.000 1.272 80 Q HN 0.083 nan 8.270 nan 0.000 0.461 81 L N 3.493 124.815 121.223 0.165 0.000 2.858 81 L HA -0.034 4.299 4.340 -0.011 0.000 0.243 81 L C 1.034 177.972 176.870 0.114 0.000 1.416 81 L CA 0.500 55.422 54.840 0.137 0.000 1.182 81 L CB -1.407 40.704 42.059 0.086 0.000 1.564 81 L HN 0.532 nan 8.230 nan 0.000 0.436 82 D N -1.306 119.183 120.400 0.148 0.000 2.169 82 D HA -0.092 4.541 4.640 -0.011 0.000 0.253 82 D C 0.897 177.247 176.300 0.084 0.000 1.257 82 D CA -0.236 53.826 54.000 0.104 0.000 0.976 82 D CB 0.949 41.819 40.800 0.117 0.000 1.195 82 D HN 0.067 nan 8.370 nan 0.000 0.534 83 E N -0.897 119.343 120.200 0.068 0.000 2.028 83 E HA -0.094 4.249 4.350 -0.011 0.000 0.190 83 E C 1.956 178.590 176.600 0.055 0.000 0.984 83 E CA 0.386 56.817 56.400 0.052 0.000 0.800 83 E CB -0.570 29.155 29.700 0.041 0.000 0.758 83 E HN 0.408 nan 8.360 nan 0.000 0.448 84 L N 0.993 122.257 121.223 0.069 0.000 2.079 84 L HA -0.150 4.184 4.340 -0.011 0.000 0.210 84 L C 2.206 179.101 176.870 0.042 0.000 1.081 84 L CA 1.988 56.865 54.840 0.062 0.000 0.752 84 L CB -0.628 41.483 42.059 0.085 0.000 0.896 84 L HN 0.066 nan 8.230 nan 0.000 0.433 85 A N -0.569 122.284 122.820 0.054 0.000 1.917 85 A HA -0.217 4.096 4.320 -0.011 0.000 0.219 85 A C 2.244 179.836 177.584 0.013 0.000 1.182 85 A CA 2.132 54.164 52.037 -0.009 0.000 0.633 85 A CB -0.883 18.142 19.000 0.042 0.000 0.819 85 A HN 0.502 nan 8.150 nan 0.000 0.448 86 L N -0.692 120.554 121.223 0.039 0.000 2.093 86 L HA -0.126 4.207 4.340 -0.011 0.000 0.208 86 L C 2.751 179.649 176.870 0.047 0.000 1.085 86 L CA 1.468 56.335 54.840 0.045 0.000 0.755 86 L CB -0.545 41.536 42.059 0.038 0.000 0.904 86 L HN 0.338 nan 8.230 nan 0.000 0.435 87 S N 0.011 115.734 115.700 0.038 0.000 2.402 87 S HA -0.102 4.362 4.470 -0.011 0.000 0.229 87 S C 2.187 176.812 174.600 0.041 0.000 1.021 87 S CA 1.004 59.227 58.200 0.039 0.000 0.974 87 S CB -0.131 63.089 63.200 0.033 0.000 0.800 87 S HN 0.480 nan 8.310 nan 0.000 0.484 88 A N 2.001 124.836 122.820 0.025 0.000 1.841 88 A HA -0.130 4.184 4.320 -0.011 0.000 0.216 88 A C 2.026 179.647 177.584 0.060 0.000 1.199 88 A CA 1.643 53.687 52.037 0.013 0.000 0.621 88 A CB -0.953 18.017 19.000 -0.050 0.000 0.835 88 A HN 0.457 nan 8.150 nan 0.000 0.445 89 I N 0.043 120.672 120.570 0.098 0.000 2.118 89 I HA -0.259 3.905 4.170 -0.011 0.000 0.241 89 I C 2.713 178.964 176.117 0.223 0.000 1.070 89 I CA 1.493 62.916 61.300 0.204 0.000 1.327 89 I CB -0.848 37.305 38.000 0.255 0.000 1.034 89 I HN 0.384 nan 8.210 nan 0.000 0.405 90 G N -0.089 108.802 108.800 0.151 0.000 2.442 90 G HA2 -0.311 3.642 3.960 -0.011 0.000 0.219 90 G HA3 -0.311 3.642 3.960 -0.011 0.000 0.219 90 G C 1.577 176.552 174.900 0.126 0.000 1.141 90 G CA 1.060 46.239 45.100 0.132 0.000 0.763 90 G HN 0.338 nan 8.290 nan 0.000 0.554 91 E N -0.212 120.044 120.200 0.094 0.000 2.072 91 E HA -0.031 4.313 4.350 -0.011 0.000 0.190 91 E C 2.327 178.972 176.600 0.075 0.000 0.982 91 E CA 0.284 56.727 56.400 0.070 0.000 0.803 91 E CB -0.406 29.322 29.700 0.046 0.000 0.755 91 E HN 0.243 nan 8.360 nan 0.000 0.453 92 L N 0.063 121.335 121.223 0.080 0.000 1.989 92 L HA -0.060 4.273 4.340 -0.011 0.000 0.211 92 L C 2.179 179.072 176.870 0.037 0.000 1.071 92 L CA 2.573 57.440 54.840 0.046 0.000 0.749 92 L CB -1.251 40.835 42.059 0.045 0.000 0.890 92 L HN 0.262 nan 8.230 nan 0.000 0.431 93 G N -1.314 107.559 108.800 0.123 0.000 2.422 93 G HA2 -0.360 3.593 3.960 -0.011 0.000 0.218 93 G HA3 -0.360 3.593 3.960 -0.011 0.000 0.218 93 G C 1.488 176.504 174.900 0.193 0.000 1.146 93 G CA 0.900 46.142 45.100 0.236 0.000 0.769 93 G HN 0.528 nan 8.290 nan 0.000 0.547 94 N N 0.233 119.022 118.700 0.149 0.000 2.120 94 N HA -0.068 4.666 4.740 -0.011 0.000 0.188 94 N C 2.287 177.837 175.510 0.067 0.000 1.024 94 N CA 1.367 54.475 53.050 0.096 0.000 0.852 94 N CB -0.263 38.268 38.487 0.073 0.000 1.003 94 N HN 0.324 nan 8.380 nan 0.000 0.424 95 M N -0.648 118.984 119.600 0.054 0.000 2.213 95 M HA -0.109 4.364 4.480 -0.011 0.000 0.263 95 M C 1.660 177.977 176.300 0.030 0.000 1.062 95 M CA 1.377 56.697 55.300 0.034 0.000 1.105 95 M CB -0.258 32.356 32.600 0.023 0.000 1.385 95 M HN 0.196 nan 8.290 nan 0.000 0.417 96 T N 0.632 115.207 114.554 0.036 0.000 2.701 96 T HA -0.075 4.269 4.350 -0.011 0.000 0.263 96 T C 1.966 176.691 174.700 0.042 0.000 1.040 96 T CA 1.534 63.652 62.100 0.031 0.000 1.147 96 T CB -0.456 68.429 68.868 0.028 0.000 0.865 96 T HN 0.491 nan 8.240 nan 0.000 0.426 97 A N 1.546 124.404 122.820 0.064 0.000 1.972 97 A HA 0.124 4.438 4.320 -0.011 0.000 0.219 97 A C 2.622 180.225 177.584 0.032 0.000 1.169 97 A CA 1.805 53.874 52.037 0.054 0.000 0.635 97 A CB -1.434 17.606 19.000 0.067 0.000 0.810 97 A HN 0.519 nan 8.150 nan 0.000 0.446 98 G N -0.322 108.497 108.800 0.032 0.000 2.446 98 G HA2 -0.254 3.699 3.960 -0.011 0.000 0.217 98 G HA3 -0.254 3.699 3.960 -0.011 0.000 0.217 98 G C 1.708 176.612 174.900 0.007 0.000 1.168 98 G CA 1.184 46.297 45.100 0.021 0.000 0.771 98 G HN 0.570 nan 8.290 nan 0.000 0.551 99 K N -0.631 119.773 120.400 0.006 0.000 2.103 99 K HA 0.105 4.418 4.320 -0.011 0.000 0.204 99 K C 2.353 178.936 176.600 -0.028 0.000 1.052 99 K CA 0.580 56.863 56.287 -0.007 0.000 0.945 99 K CB -0.222 32.281 32.500 0.005 0.000 0.722 99 K HN 0.250 nan 8.250 nan 0.000 0.443 100 L N 1.090 122.306 121.223 -0.012 0.000 2.083 100 L HA -0.139 4.195 4.340 -0.011 0.000 0.209 100 L C 2.114 178.960 176.870 -0.040 0.000 1.083 100 L CA 1.685 56.513 54.840 -0.019 0.000 0.752 100 L CB -0.531 41.532 42.059 0.006 0.000 0.899 100 L HN 0.104 nan 8.230 nan 0.000 0.433 101 A N -0.661 122.143 122.820 -0.027 0.000 1.877 101 A HA -0.252 4.061 4.320 -0.011 0.000 0.216 101 A C 2.318 179.859 177.584 -0.072 0.000 1.186 101 A CA 2.231 54.251 52.037 -0.029 0.000 0.620 101 A CB -0.599 18.400 19.000 -0.003 0.000 0.822 101 A HN 0.515 nan 8.150 nan 0.000 0.443 102 M N -0.683 118.858 119.600 -0.098 0.000 2.117 102 M HA -0.171 4.302 4.480 -0.011 0.000 0.262 102 M C 2.082 178.082 176.300 -0.499 0.000 1.065 102 M CA 1.669 56.851 55.300 -0.197 0.000 1.114 102 M CB -0.269 32.253 32.600 -0.130 0.000 1.361 102 M HN 0.339 nan 8.290 nan 0.000 0.408 103 K N 0.215 120.398 120.400 -0.362 0.000 2.148 103 K HA -0.069 4.245 4.320 -0.011 0.000 0.204 103 K C 1.780 178.230 176.600 -0.249 0.000 1.050 103 K CA 1.022 57.083 56.287 -0.376 0.000 0.942 103 K CB -0.186 32.220 32.500 -0.156 0.000 0.724 103 K HN 0.365 nan 8.250 nan 0.000 0.446 104 L N 0.748 121.874 121.223 -0.162 0.000 2.217 104 L HA -0.144 4.190 4.340 -0.011 0.000 0.211 104 L C 2.495 179.300 176.870 -0.107 0.000 1.107 104 L CA 0.855 55.634 54.840 -0.103 0.000 0.783 104 L CB -0.305 41.712 42.059 -0.070 0.000 0.919 104 L HN 0.198 nan 8.230 nan 0.000 0.442 105 E N 0.252 120.386 120.200 -0.109 0.000 2.051 105 E HA -0.244 4.099 4.350 -0.011 0.000 0.192 105 E C 1.988 178.643 176.600 0.092 0.000 0.991 105 E CA 1.678 58.077 56.400 -0.002 0.000 0.799 105 E CB -0.212 29.539 29.700 0.084 0.000 0.748 105 E HN 0.526 nan 8.360 nan 0.000 0.449 106 H N -0.663 118.405 119.070 -0.003 0.000 2.319 106 H HA -0.133 4.416 4.556 -0.011 0.000 0.297 106 H C 1.595 176.911 175.328 -0.021 0.000 1.097 106 H CA 1.039 57.086 56.048 -0.001 0.000 1.285 106 H CB -0.029 29.734 29.762 0.001 0.000 1.368 106 H HN 0.164 nan 8.280 nan 0.000 0.495 107 L N -0.184 121.088 121.223 0.081 0.000 2.622 107 L HA 0.059 4.393 4.340 -0.011 0.000 0.233 107 L C 1.807 178.653 176.870 -0.040 0.000 1.156 107 L CA 1.240 56.089 54.840 0.014 0.000 0.866 107 L CB -0.238 41.816 42.059 -0.009 0.000 0.980 107 L HN 0.606 nan 8.230 nan 0.000 0.448 108 G N -1.877 106.873 108.800 -0.083 0.000 2.176 108 G HA2 -0.233 3.721 3.960 -0.011 0.000 0.232 108 G HA3 -0.233 3.721 3.960 -0.011 0.000 0.232 108 G C 0.475 175.092 174.900 -0.472 0.000 0.986 108 G CA -0.404 44.568 45.100 -0.215 0.000 0.643 108 G HN 0.136 nan 8.290 nan 0.000 0.522 109 K N 1.945 122.144 120.400 -0.334 0.000 2.250 109 K HA 0.291 4.605 4.320 -0.011 0.000 0.280 109 K C -0.254 176.176 176.600 -0.283 0.000 1.098 109 K CA -0.444 55.668 56.287 -0.292 0.000 0.916 109 K CB 0.195 32.618 32.500 -0.129 0.000 1.209 109 K HN 0.484 nan 8.250 nan 0.000 0.461 110 H N 2.534 121.610 119.070 0.011 0.000 2.911 110 H HA 0.151 4.701 4.556 -0.011 0.000 0.273 110 H C 0.502 175.833 175.328 0.006 0.000 1.157 110 H CA -0.410 55.643 56.048 0.010 0.000 1.402 110 H CB -0.038 29.731 29.762 0.013 0.000 1.463 110 H HN 0.226 nan 8.280 nan 0.000 0.475 111 V N 0.767 120.730 119.914 0.081 0.000 2.960 111 V HA 0.580 4.694 4.120 -0.011 0.000 0.315 111 V C -0.420 175.702 176.094 0.046 0.000 1.087 111 V CA -1.065 61.265 62.300 0.050 0.000 0.982 111 V CB 2.710 34.546 31.823 0.021 0.000 1.039 111 V HN 0.350 nan 8.190 nan 0.000 0.437 112 D N 2.087 122.509 120.400 0.036 0.000 2.498 112 D HA 0.704 5.338 4.640 -0.011 0.000 0.247 112 D C -0.916 175.398 176.300 0.024 0.000 1.070 112 D CA -0.122 53.896 54.000 0.029 0.000 0.842 112 D CB 1.965 42.781 40.800 0.026 0.000 1.361 112 D HN 0.576 nan 8.370 nan 0.000 0.484 113 I N 1.238 121.822 120.570 0.023 0.000 2.385 113 I HA 0.256 4.419 4.170 -0.011 0.000 0.294 113 I C 0.795 176.925 176.117 0.021 0.000 0.988 113 I CA -0.152 61.162 61.300 0.024 0.000 1.265 113 I CB 1.680 39.697 38.000 0.027 0.000 1.388 113 I HN 0.207 nan 8.210 nan 0.000 0.480 114 T N 7.014 121.580 114.554 0.019 0.000 2.899 114 T HA 0.442 4.786 4.350 -0.011 0.000 0.284 114 T C -2.347 172.363 174.700 0.016 0.000 1.004 114 T CA -1.190 60.919 62.100 0.014 0.000 1.043 114 T CB 1.047 69.920 68.868 0.009 0.000 1.013 114 T HN 0.273 nan 8.240 nan 0.000 0.518 115 P HA 0.278 nan 4.420 nan 0.000 0.272 115 P C -2.422 174.883 177.300 0.010 0.000 1.230 115 P CA -1.114 61.995 63.100 0.015 0.000 0.788 115 P CB 0.026 31.733 31.700 0.012 0.000 0.949 116 P HA 0.146 nan 4.420 nan 0.000 0.279 116 P C -0.958 176.331 177.300 -0.018 0.000 1.252 116 P CA -0.062 63.036 63.100 -0.003 0.000 0.811 116 P CB 0.805 32.518 31.700 0.022 0.000 1.035 117 T N 0.128 114.654 114.554 -0.046 0.000 2.985 117 T HA 0.347 4.691 4.350 -0.011 0.000 0.315 117 T C -0.926 173.729 174.700 -0.075 0.000 1.001 117 T CA -0.532 61.541 62.100 -0.046 0.000 1.016 117 T CB -0.057 68.786 68.868 -0.041 0.000 0.993 117 T HN 0.069 nan 8.240 nan 0.000 0.454 118 V N 6.011 125.891 119.914 -0.056 0.000 2.406 118 V HA 0.522 4.635 4.120 -0.011 0.000 0.272 118 V C 0.226 176.286 176.094 -0.056 0.000 1.043 118 V CA -0.534 61.725 62.300 -0.069 0.000 0.915 118 V CB 1.252 33.058 31.823 -0.028 0.000 0.988 118 V HN 0.786 nan 8.190 nan 0.000 0.466 119 V N 4.436 124.305 119.914 -0.076 0.000 2.667 119 V HA 0.782 4.896 4.120 -0.011 0.000 0.308 119 V C -0.010 176.057 176.094 -0.045 0.000 1.048 119 V CA -0.365 61.903 62.300 -0.053 0.000 0.928 119 V CB 2.224 34.011 31.823 -0.060 0.000 1.004 119 V HN 1.009 nan 8.190 nan 0.000 0.444 120 S N 1.880 117.567 115.700 -0.022 0.000 2.614 120 S HA 0.935 5.398 4.470 -0.011 0.000 0.275 120 S C -0.451 174.149 174.600 -0.000 0.000 1.161 120 S CA -0.103 58.093 58.200 -0.006 0.000 0.969 120 S CB 1.808 65.013 63.200 0.009 0.000 1.059 120 S HN 1.409 nan 8.310 nan 0.000 0.482 121 G N 1.595 110.398 108.800 0.004 0.000 2.606 121 G HA2 0.566 4.519 3.960 -0.011 0.000 0.300 121 G HA3 0.566 4.519 3.960 -0.011 0.000 0.300 121 G C -0.424 174.482 174.900 0.011 0.000 1.360 121 G CA -0.883 44.220 45.100 0.005 0.000 0.783 121 G HN 0.696 nan 8.290 nan 0.000 0.484 122 R N -0.854 119.651 120.500 0.009 0.000 1.841 122 R HA 0.151 4.484 4.340 -0.011 0.000 0.157 122 R C 0.066 176.370 176.300 0.006 0.000 1.339 122 R CA 0.339 56.446 56.100 0.011 0.000 1.482 122 R CB -0.325 29.980 30.300 0.009 0.000 0.808 122 R HN 0.434 nan 8.270 nan 0.000 0.551 123 D N 1.450 121.851 120.400 0.002 0.000 2.398 123 D HA 0.101 4.735 4.640 -0.011 0.000 0.250 123 D C -0.944 175.351 176.300 -0.008 0.000 1.287 123 D CA 0.334 54.332 54.000 -0.003 0.000 0.992 123 D CB -0.026 40.772 40.800 -0.004 0.000 1.071 123 D HN 0.113 nan 8.370 nan 0.000 0.514 124 L N 4.242 125.458 121.223 -0.012 0.000 2.325 124 L HA 0.470 4.804 4.340 -0.011 0.000 0.279 124 L C 0.356 177.210 176.870 -0.028 0.000 1.054 124 L CA -0.723 54.105 54.840 -0.019 0.000 0.804 124 L CB 1.180 43.227 42.059 -0.021 0.000 1.200 124 L HN 0.221 nan 8.230 nan 0.000 0.436 125 K N 4.917 125.298 120.400 -0.031 0.000 2.501 125 K HA 0.578 4.892 4.320 -0.011 0.000 0.252 125 K C -1.153 175.418 176.600 -0.048 0.000 0.934 125 K CA -0.631 55.635 56.287 -0.036 0.000 0.797 125 K CB 3.123 35.608 32.500 -0.024 0.000 1.270 125 K HN 0.481 nan 8.250 nan 0.000 0.431 126 I N 0.798 121.327 120.570 -0.070 0.000 2.740 126 I HA 0.432 4.595 4.170 -0.011 0.000 0.303 126 I C -1.321 174.733 176.117 -0.106 0.000 1.044 126 I CA -0.768 60.482 61.300 -0.084 0.000 1.064 126 I CB 1.906 39.841 38.000 -0.109 0.000 1.249 126 I HN 0.386 nan 8.210 nan 0.000 0.433 127 K N 4.361 124.693 120.400 -0.112 0.000 2.604 127 K HA 0.470 4.784 4.320 -0.011 0.000 0.247 127 K C -1.536 174.913 176.600 -0.252 0.000 0.956 127 K CA -0.300 55.863 56.287 -0.206 0.000 0.896 127 K CB 1.751 34.142 32.500 -0.181 0.000 1.131 127 K HN 0.715 nan 8.250 nan 0.000 0.440 128 S N 2.464 117.972 115.700 -0.319 0.000 2.704 128 S HA 0.709 5.173 4.470 -0.011 0.000 0.305 128 S C -0.841 173.506 174.600 -0.421 0.000 1.107 128 S CA -0.476 57.608 58.200 -0.193 0.000 0.993 128 S CB 0.779 63.926 63.200 -0.089 0.000 1.110 128 S HN 0.342 nan 8.310 nan 0.000 0.534 129 F N 0.379 120.320 119.950 -0.015 0.000 2.577 129 F HA 0.775 5.295 4.527 -0.011 0.000 0.318 129 F C 0.849 176.648 175.800 -0.002 0.000 1.065 129 F CA 0.078 58.074 58.000 -0.007 0.000 0.929 129 F CB 1.674 40.670 39.000 -0.006 0.000 1.237 129 F HN 0.889 nan 8.300 nan 0.000 0.468 130 G N 0.098 108.998 108.800 0.166 0.000 2.526 130 G HA2 0.051 4.004 3.960 -0.011 0.000 0.250 130 G HA3 0.051 4.004 3.960 -0.011 0.000 0.250 130 G C -1.890 173.043 174.900 0.056 0.000 1.289 130 G CA -0.644 44.516 45.100 0.099 0.000 0.947 130 G HN 0.901 nan 8.290 nan 0.000 0.517 131 V N 1.170 121.111 119.914 0.046 0.000 2.432 131 V HA 0.590 4.704 4.120 -0.011 0.000 0.271 131 V C 0.820 176.937 176.094 0.038 0.000 1.046 131 V CA -0.723 61.598 62.300 0.035 0.000 0.945 131 V CB 0.418 32.261 31.823 0.032 0.000 0.992 131 V HN 0.644 nan 8.190 nan 0.000 0.471 132 I N 7.916 128.507 120.570 0.035 0.000 2.322 132 I HA 0.232 4.396 4.170 -0.011 0.000 0.292 132 I C -0.056 176.112 176.117 0.085 0.000 1.060 132 I CA -0.136 61.199 61.300 0.057 0.000 1.309 132 I CB 1.025 39.044 38.000 0.031 0.000 1.415 132 I HN 0.509 nan 8.210 nan 0.000 0.492 133 L N 8.034 129.308 121.223 0.085 0.000 2.312 133 L HA 0.416 4.750 4.340 -0.011 0.000 0.281 133 L C -0.196 176.701 176.870 0.045 0.000 1.070 133 L CA -0.018 54.856 54.840 0.056 0.000 0.805 133 L CB 0.954 43.033 42.059 0.033 0.000 1.174 133 L HN 0.509 nan 8.230 nan 0.000 0.434 134 K N 4.725 125.112 120.400 -0.022 0.000 2.323 134 K HA 0.565 4.878 4.320 -0.011 0.000 0.259 134 K C -1.742 174.776 176.600 -0.137 0.000 0.947 134 K CA -0.722 55.451 56.287 -0.190 0.000 0.819 134 K CB 1.388 33.786 32.500 -0.170 0.000 1.109 134 K HN 0.614 nan 8.250 nan 0.000 0.429 135 L N 7.052 128.180 121.223 -0.159 0.000 2.345 135 L HA 0.522 4.856 4.340 -0.011 0.000 0.274 135 L C -2.533 174.298 176.870 -0.065 0.000 0.999 135 L CA -2.055 52.739 54.840 -0.077 0.000 0.849 135 L CB 1.334 43.370 42.059 -0.038 0.000 1.220 135 L HN 0.546 nan 8.230 nan 0.000 0.422 136 P HA 0.256 nan 4.420 nan 0.000 0.271 136 P C -0.941 176.355 177.300 -0.008 0.000 1.220 136 P CA 0.211 63.301 63.100 -0.016 0.000 0.768 136 P CB 1.007 32.701 31.700 -0.010 0.000 0.848 137 I N 1.754 122.332 120.570 0.013 0.000 2.569 137 I HA 0.202 4.366 4.170 -0.011 0.000 0.290 137 I C -0.217 175.848 176.117 -0.087 0.000 1.088 137 I CA -0.448 60.825 61.300 -0.045 0.000 1.047 137 I CB 2.201 40.172 38.000 -0.048 0.000 1.237 137 I HN 0.145 nan 8.210 nan 0.000 0.421 138 S N 4.469 120.071 115.700 -0.162 0.000 2.530 138 S HA 0.445 4.909 4.470 -0.011 0.000 0.322 138 S C 0.483 174.867 174.600 -0.359 0.000 1.085 138 S CA -0.593 57.497 58.200 -0.184 0.000 1.096 138 S CB 1.909 65.052 63.200 -0.095 0.000 0.988 138 S HN 0.394 nan 8.310 nan 0.000 0.466 139 V N 2.378 121.961 119.914 -0.551 0.000 2.695 139 V HA 0.188 4.301 4.120 -0.011 0.000 0.230 139 V C 0.937 176.614 176.094 -0.696 0.000 1.110 139 V CA 0.918 62.699 62.300 -0.864 0.000 1.159 139 V CB -0.651 30.252 31.823 -1.533 0.000 0.875 139 V HN 0.814 nan 8.190 nan 0.000 0.502 140 F N -0.142 119.718 119.950 -0.150 0.000 2.399 140 F HA 0.311 4.834 4.527 -0.008 0.000 0.282 140 F C 1.698 177.473 175.800 -0.042 0.000 1.027 140 F CA 0.841 58.793 58.000 -0.079 0.000 1.333 140 F CB -0.082 38.886 39.000 -0.054 0.000 1.132 140 F HN 0.099 nan 8.300 nan 0.000 0.590 141 S N -0.189 115.614 115.700 0.171 0.000 2.738 141 S HA 0.273 4.737 4.470 -0.011 0.000 0.284 141 S C -0.511 174.125 174.600 0.059 0.000 1.146 141 S CA -0.566 57.702 58.200 0.114 0.000 0.997 141 S CB 1.088 64.373 63.200 0.141 0.000 1.081 141 S HN 0.096 nan 8.310 nan 0.000 0.553 142 E N 1.496 121.731 120.200 0.058 0.000 2.166 142 E HA 0.179 4.523 4.350 -0.011 0.000 0.279 142 E C -0.772 175.867 176.600 0.064 0.000 1.095 142 E CA 0.516 56.940 56.400 0.040 0.000 0.888 142 E CB -0.384 29.338 29.700 0.037 0.000 1.041 142 E HN 0.587 nan 8.360 nan 0.000 0.414 143 E N 3.629 123.858 120.200 0.048 0.000 2.302 143 E HA -0.217 4.126 4.350 -0.011 0.000 0.186 143 E C -0.659 176.050 176.600 0.181 0.000 1.444 143 E CA 0.677 57.132 56.400 0.091 0.000 0.671 143 E CB -0.574 29.177 29.700 0.085 0.000 1.122 143 E HN 0.660 nan 8.360 nan 0.000 0.366 144 D N -0.064 120.476 120.400 0.233 0.000 2.360 144 D HA 0.022 4.656 4.640 -0.011 0.000 0.210 144 D C 0.258 176.915 176.300 0.595 0.000 1.047 144 D CA 0.343 54.564 54.000 0.368 0.000 0.854 144 D CB 0.076 41.086 40.800 0.350 0.000 0.936 144 D HN 0.277 nan 8.370 nan 0.000 0.514 145 F N 2.131 122.163 119.950 0.137 0.000 2.445 145 F HA 0.201 4.721 4.527 -0.012 0.000 0.348 145 F C -0.182 175.700 175.800 0.137 0.000 1.125 145 F CA -1.353 56.769 58.000 0.203 0.000 0.983 145 F CB 1.461 40.557 39.000 0.160 0.000 1.198 145 F HN -0.206 nan 8.300 nan 0.000 0.436 146 D N 5.699 126.282 120.400 0.304 0.000 2.485 146 D HA 0.179 4.813 4.640 -0.011 0.000 0.229 146 D C -0.623 175.753 176.300 0.128 0.000 1.101 146 D CA -0.229 53.880 54.000 0.182 0.000 0.906 146 D CB 1.657 42.585 40.800 0.213 0.000 1.019 146 D HN 0.490 nan 8.370 nan 0.000 0.516 147 L N 2.567 123.826 121.223 0.059 0.000 2.375 147 L HA 0.395 4.728 4.340 -0.011 0.000 0.271 147 L C -0.718 176.044 176.870 -0.180 0.000 1.107 147 L CA -0.399 54.484 54.840 0.072 0.000 0.806 147 L CB 1.023 43.159 42.059 0.128 0.000 1.146 147 L HN 0.411 nan 8.230 nan 0.000 0.447 148 H N 4.282 123.389 119.070 0.062 0.000 2.928 148 H HA 0.487 5.036 4.556 -0.011 0.000 0.371 148 H C -1.495 173.850 175.328 0.029 0.000 1.186 148 H CA -0.725 55.338 56.048 0.025 0.000 1.134 148 H CB 2.543 32.299 29.762 -0.011 0.000 1.824 148 H HN 0.479 nan 8.280 nan 0.000 0.554 149 L N 1.557 122.864 121.223 0.141 0.000 2.504 149 L HA 0.332 4.665 4.340 -0.011 0.000 0.265 149 L C -0.930 175.985 176.870 0.075 0.000 0.975 149 L CA -0.176 54.718 54.840 0.089 0.000 0.864 149 L CB 1.478 43.573 42.059 0.061 0.000 1.212 149 L HN 0.392 nan 8.230 nan 0.000 0.416 150 S N 3.214 118.952 115.700 0.064 0.000 2.562 150 S HA 0.717 5.180 4.470 -0.011 0.000 0.275 150 S C -0.442 174.188 174.600 0.051 0.000 1.281 150 S CA -0.485 57.747 58.200 0.053 0.000 1.045 150 S CB 1.543 64.772 63.200 0.048 0.000 0.962 150 S HN 0.421 nan 8.310 nan 0.000 0.503 151 V N 4.280 124.224 119.914 0.049 0.000 2.380 151 V HA 0.224 4.337 4.120 -0.011 0.000 0.272 151 V C 0.808 176.932 176.094 0.050 0.000 1.011 151 V CA -0.672 61.654 62.300 0.044 0.000 0.826 151 V CB 1.247 33.090 31.823 0.033 0.000 1.040 151 V HN 0.822 nan 8.190 nan 0.000 0.441 152 K N 3.818 124.254 120.400 0.059 0.000 2.025 152 K HA -0.009 4.304 4.320 -0.011 0.000 0.207 152 K C 0.881 177.506 176.600 0.041 0.000 1.049 152 K CA 1.993 58.319 56.287 0.065 0.000 0.933 152 K CB 0.115 32.654 32.500 0.065 0.000 0.714 152 K HN 0.771 nan 8.250 nan 0.000 0.438 153 S N -1.694 114.024 115.700 0.030 0.000 2.564 153 S HA 0.717 5.180 4.470 -0.011 0.000 0.274 153 S C -0.195 174.416 174.600 0.018 0.000 1.124 153 S CA -0.189 58.024 58.200 0.022 0.000 0.869 153 S CB 1.468 64.678 63.200 0.016 0.000 1.105 153 S HN 0.939 nan 8.310 nan 0.000 0.472 154 G N 0.000 108.809 108.800 0.014 0.000 5.446 154 G HA2 0.000 3.954 3.960 -0.011 0.000 0.244 154 G HA3 0.000 3.954 3.960 -0.011 0.000 0.244 154 G CA 0.000 45.106 45.100 0.010 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925