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 2v4a_1_B DATA FIRST_RESID 29 DATA SEQUENCE VGFGXXXXXW RGEVVHLSWS PRAFLLKNFL SDEECDYIVE KARPKXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXSTGT WFAKGEDSVI SKIEKRVAQV TXIPLENHEG DATA SEQUENCE LQVLHYHXXX XXXXXXXXXX XXXXXXXXXX GQRVVTXLXY LTTVEEGGET DATA SEQUENCE VLPNAEQKVT GDGWSEcAKR GLAVKPIKGD ALXFYSLKPD GSNDPASLHG DATA SEQUENCE ScPTLKGDKW SATKWIHVAP I 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 29 V HA 0.000 nan 4.120 nan 0.000 0.244 29 V C 0.000 175.994 176.094 -0.166 0.000 1.182 29 V CA 0.000 62.221 62.300 -0.131 0.000 1.235 29 V CB 0.000 31.779 31.823 -0.074 0.000 1.184 30 G N 1.537 110.194 108.800 -0.238 0.000 2.550 30 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.277 30 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.277 30 G C -0.224 174.326 174.900 -0.584 0.000 1.190 30 G CA 1.210 46.141 45.100 -0.282 0.000 0.971 30 G HN 1.758 nan 8.290 nan 0.000 0.559 31 F N 1.865 121.803 119.950 -0.021 0.000 2.784 31 F HA 0.515 5.042 4.527 -0.001 0.000 0.323 31 F C 1.646 177.436 175.800 -0.017 0.000 1.085 31 F CA 1.377 59.367 58.000 -0.017 0.000 1.196 31 F CB 0.735 39.740 39.000 0.009 0.000 1.053 31 F HN 1.766 nan 8.300 nan 0.000 0.578 39 R N 3.996 124.022 120.500 -0.789 0.000 2.776 39 R HA 0.606 4.945 4.340 -0.001 0.000 0.391 39 R C 0.457 176.210 176.300 -0.911 0.000 1.116 39 R CA -0.296 55.377 56.100 -0.710 0.000 1.056 39 R CB 0.666 30.769 30.300 -0.329 0.000 1.369 39 R HN 0.405 nan 8.270 nan 0.000 0.590 40 G N 0.372 108.119 108.800 -1.756 0.000 2.557 40 G HA2 0.094 4.054 3.960 -0.001 0.000 0.292 40 G HA3 0.094 4.054 3.960 -0.001 0.000 0.292 40 G C -1.003 173.637 174.900 -0.433 0.000 1.237 40 G CA -0.662 43.921 45.100 -0.863 0.000 0.978 40 G HN 0.351 nan 8.290 nan 0.000 0.498 41 E N -1.181 118.990 120.200 -0.049 0.000 2.338 41 E HA 0.345 4.695 4.350 -0.001 0.000 0.272 41 E C -0.808 175.892 176.600 0.167 0.000 1.029 41 E CA -0.372 56.053 56.400 0.042 0.000 0.872 41 E CB 0.999 30.742 29.700 0.071 0.000 1.015 41 E HN 0.057 nan 8.360 nan 0.000 0.417 42 V N 5.197 125.191 119.914 0.133 0.000 2.448 42 V HA 0.268 4.387 4.120 -0.001 0.000 0.295 42 V C -0.499 175.715 176.094 0.200 0.000 1.025 42 V CA -0.756 61.660 62.300 0.194 0.000 0.859 42 V CB 1.776 33.675 31.823 0.127 0.000 0.988 42 V HN 0.484 nan 8.190 nan 0.000 0.431 43 V N 4.426 124.487 119.914 0.244 0.000 2.409 43 V HA 0.343 4.462 4.120 -0.001 0.000 0.291 43 V C 0.085 176.340 176.094 0.270 0.000 1.020 43 V CA -0.703 61.723 62.300 0.211 0.000 0.848 43 V CB 1.350 33.257 31.823 0.139 0.000 0.990 43 V HN 0.901 nan 8.190 nan 0.000 0.430 44 H N 5.090 124.237 119.070 0.129 0.000 2.819 44 H HA 0.282 4.837 4.556 -0.001 0.000 0.303 44 H C 0.125 175.327 175.328 -0.209 0.000 1.058 44 H CA -0.166 55.825 56.048 -0.096 0.000 1.471 44 H CB 1.156 30.839 29.762 -0.131 0.000 1.480 44 H HN 0.636 nan 8.280 nan 0.000 0.517 45 L N 3.348 124.167 121.223 -0.672 0.000 2.316 45 L HA 0.117 4.457 4.340 -0.001 0.000 0.207 45 L C 0.703 177.162 176.870 -0.685 0.000 1.070 45 L CA 0.259 54.790 54.840 -0.516 0.000 0.820 45 L CB 0.367 42.249 42.059 -0.296 0.000 0.992 45 L HN 0.452 nan 8.230 nan 0.000 0.466 46 S N -2.858 112.226 115.700 -1.026 0.000 2.633 46 S HA 0.178 4.647 4.470 -0.001 0.000 0.271 46 S C -1.698 172.545 174.600 -0.596 0.000 1.112 46 S CA -0.708 57.099 58.200 -0.655 0.000 0.828 46 S CB 0.183 63.182 63.200 -0.336 0.000 1.086 46 S HN 0.207 nan 8.310 nan 0.000 0.461 47 W N 1.546 122.785 121.300 -0.102 0.000 3.107 47 W HA 0.461 5.121 4.660 -0.000 0.000 0.293 47 W C 0.962 177.471 176.519 -0.018 0.000 1.239 47 W CA -0.212 57.134 57.345 0.001 0.000 1.653 47 W CB 0.808 30.290 29.460 0.036 0.000 1.068 47 W HN 0.514 nan 8.180 nan 0.000 0.615 48 S N 1.418 117.209 115.700 0.152 0.000 2.383 48 S HA 0.277 4.747 4.470 -0.001 0.000 0.196 48 S C -2.612 171.991 174.600 0.004 0.000 1.364 48 S CA -1.386 56.868 58.200 0.090 0.000 1.212 48 S CB 0.457 63.706 63.200 0.083 0.000 1.171 48 S HN -0.276 nan 8.310 nan 0.000 0.456 49 P HA 0.267 nan 4.420 nan 0.000 0.276 49 P C -0.674 176.663 177.300 0.062 0.000 1.252 49 P CA -0.723 62.419 63.100 0.071 0.000 0.802 49 P CB 0.572 32.323 31.700 0.085 0.000 1.035 50 R N 0.882 121.475 120.500 0.156 0.000 2.399 50 R HA 0.451 4.791 4.340 -0.001 0.000 0.324 50 R C -0.728 175.612 176.300 0.067 0.000 1.030 50 R CA 0.064 56.203 56.100 0.066 0.000 0.984 50 R CB -0.717 29.655 30.300 0.121 0.000 0.961 50 R HN 0.583 nan 8.270 nan 0.000 0.433 51 A N 5.046 127.687 122.820 -0.297 0.000 2.486 51 A HA 0.674 4.994 4.320 -0.001 0.000 0.300 51 A C -1.595 175.655 177.584 -0.558 0.000 1.048 51 A CA -0.666 51.248 52.037 -0.205 0.000 0.696 51 A CB 1.068 19.990 19.000 -0.130 0.000 1.278 51 A HN 0.611 nan 8.150 nan 0.000 0.405 52 F N 0.845 120.846 119.950 0.085 0.000 2.565 52 F HA 0.594 5.121 4.527 -0.000 0.000 0.313 52 F C -0.347 175.485 175.800 0.054 0.000 1.091 52 F CA -0.744 57.297 58.000 0.068 0.000 0.915 52 F CB 2.188 41.248 39.000 0.099 0.000 1.208 52 F HN 0.474 nan 8.300 nan 0.000 0.453 53 L N 4.255 125.621 121.223 0.238 0.000 2.275 53 L HA 0.549 4.888 4.340 -0.001 0.000 0.288 53 L C -1.104 175.901 176.870 0.224 0.000 1.046 53 L CA -0.221 54.733 54.840 0.190 0.000 0.805 53 L CB 0.675 42.827 42.059 0.156 0.000 1.193 53 L HN 0.502 nan 8.230 nan 0.000 0.426 54 L N 6.259 127.590 121.223 0.181 0.000 2.277 54 L HA 0.434 4.773 4.340 -0.001 0.000 0.284 54 L C -0.114 176.958 176.870 0.337 0.000 1.028 54 L CA -0.839 54.166 54.840 0.275 0.000 0.835 54 L CB 0.732 42.799 42.059 0.013 0.000 1.215 54 L HN 0.497 nan 8.230 nan 0.000 0.425 55 K N 2.894 123.541 120.400 0.412 0.000 2.298 55 K HA 0.062 4.382 4.320 -0.001 0.000 0.280 55 K C 0.513 177.389 176.600 0.459 0.000 1.032 55 K CA -0.262 56.230 56.287 0.342 0.000 0.958 55 K CB 0.576 33.220 32.500 0.239 0.000 0.978 55 K HN 0.506 nan 8.250 nan 0.000 0.472 56 N N 1.831 120.730 118.700 0.330 0.000 2.740 56 N HA -0.237 4.502 4.740 -0.001 0.000 0.248 56 N C 0.193 175.947 175.510 0.407 0.000 1.062 56 N CA 0.291 53.531 53.050 0.317 0.000 0.704 56 N CB -1.385 37.269 38.487 0.278 0.000 0.968 56 N HN 0.640 nan 8.380 nan 0.000 0.547 57 F N 0.139 120.105 119.950 0.026 0.000 2.146 57 F HA 0.173 4.700 4.527 -0.000 0.000 0.298 57 F C 1.013 176.575 175.800 -0.397 0.000 1.096 57 F CA 1.017 58.679 58.000 -0.564 0.000 1.275 57 F CB 0.199 38.822 39.000 -0.628 0.000 1.008 57 F HN 0.189 nan 8.300 nan 0.000 0.480 58 L N 0.789 121.942 121.223 -0.117 0.000 2.334 58 L HA 0.300 4.639 4.340 -0.001 0.000 0.275 58 L C 0.566 177.420 176.870 -0.027 0.000 1.036 58 L CA -0.972 53.794 54.840 -0.124 0.000 0.807 58 L CB 1.502 43.557 42.059 -0.007 0.000 1.231 58 L HN 0.042 nan 8.230 nan 0.000 0.438 59 S N -0.260 115.418 115.700 -0.037 0.000 2.600 59 S HA 0.079 4.549 4.470 -0.001 0.000 0.265 59 S C 0.480 175.089 174.600 0.014 0.000 1.325 59 S CA -0.720 57.483 58.200 0.004 0.000 1.002 59 S CB 1.222 64.417 63.200 -0.009 0.000 0.921 59 S HN 0.569 nan 8.310 nan 0.000 0.554 60 D N 1.325 121.738 120.400 0.021 0.000 2.123 60 D HA -0.088 4.552 4.640 -0.001 0.000 0.196 60 D C 1.825 178.133 176.300 0.013 0.000 0.992 60 D CA 1.685 55.697 54.000 0.019 0.000 0.833 60 D CB -0.498 40.312 40.800 0.016 0.000 0.954 60 D HN 0.757 nan 8.370 nan 0.000 0.455 61 E N 1.018 121.223 120.200 0.008 0.000 2.070 61 E HA -0.197 4.153 4.350 -0.001 0.000 0.197 61 E C 2.045 178.666 176.600 0.035 0.000 1.004 61 E CA 1.203 57.611 56.400 0.012 0.000 0.805 61 E CB -0.222 29.472 29.700 -0.010 0.000 0.744 61 E HN 0.439 nan 8.360 nan 0.000 0.451 62 E N -0.107 120.099 120.200 0.010 0.000 2.058 62 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 62 E C 2.189 178.835 176.600 0.077 0.000 0.997 62 E CA 1.337 57.754 56.400 0.028 0.000 0.801 62 E CB -0.255 29.430 29.700 -0.026 0.000 0.746 62 E HN 0.294 nan 8.360 nan 0.000 0.450 63 C N 1.358 120.684 119.300 0.042 0.000 2.413 63 C HA -0.147 4.313 4.460 -0.001 0.000 0.276 63 C C 2.238 177.221 174.990 -0.012 0.000 1.236 63 C CA 0.756 59.792 59.018 0.030 0.000 1.735 63 C CB -0.783 26.974 27.740 0.029 0.000 2.031 63 C HN 0.455 nan 8.230 nan 0.000 0.474 64 D N -0.875 119.515 120.400 -0.015 0.000 2.117 64 D HA -0.118 4.521 4.640 -0.001 0.000 0.198 64 D C 1.722 177.981 176.300 -0.069 0.000 0.982 64 D CA 1.149 55.106 54.000 -0.071 0.000 0.828 64 D CB -0.599 40.175 40.800 -0.044 0.000 0.967 64 D HN 0.644 nan 8.370 nan 0.000 0.464 65 Y N 1.523 121.769 120.300 -0.089 0.000 2.097 65 Y HA -0.220 4.330 4.550 -0.001 0.000 0.282 65 Y C 2.251 178.106 175.900 -0.075 0.000 1.152 65 Y CA 1.480 59.531 58.100 -0.082 0.000 1.136 65 Y CB -0.428 37.991 38.460 -0.069 0.000 0.975 65 Y HN -0.108 nan 8.280 nan 0.000 0.498 66 I N -1.076 119.527 120.570 0.055 0.000 2.208 66 I HA -0.343 3.826 4.170 -0.001 0.000 0.245 66 I C 2.272 178.367 176.117 -0.037 0.000 1.097 66 I CA 1.356 62.704 61.300 0.080 0.000 1.363 66 I CB -0.610 37.515 38.000 0.209 0.000 1.051 66 I HN 0.120 nan 8.210 nan 0.000 0.413 67 V N 0.551 120.333 119.914 -0.219 0.000 2.295 67 V HA -0.246 3.873 4.120 -0.001 0.000 0.246 67 V C 2.440 178.254 176.094 -0.467 0.000 1.049 67 V CA 1.815 63.784 62.300 -0.552 0.000 1.024 67 V CB -0.567 30.710 31.823 -0.909 0.000 0.648 67 V HN 0.415 nan 8.190 nan 0.000 0.447 68 E N -0.114 119.865 120.200 -0.368 0.000 2.216 68 E HA -0.173 4.177 4.350 -0.001 0.000 0.192 68 E C 2.113 178.558 176.600 -0.257 0.000 0.988 68 E CA 0.782 57.005 56.400 -0.296 0.000 0.834 68 E CB -0.123 29.419 29.700 -0.263 0.000 0.772 68 E HN 0.547 nan 8.360 nan 0.000 0.479 69 K N 1.275 121.466 120.400 -0.349 0.000 2.148 69 K HA -0.009 4.311 4.320 -0.001 0.000 0.204 69 K C 1.863 178.474 176.600 0.019 0.000 1.050 69 K CA 1.224 57.328 56.287 -0.304 0.000 0.942 69 K CB -0.091 32.060 32.500 -0.581 0.000 0.724 69 K HN 0.042 nan 8.250 nan 0.000 0.446 70 A N 0.550 123.479 122.820 0.182 0.000 1.975 70 A HA -0.006 4.313 4.320 -0.001 0.000 0.215 70 A C 2.121 179.854 177.584 0.248 0.000 1.170 70 A CA 0.886 53.129 52.037 0.343 0.000 0.656 70 A CB -0.459 18.750 19.000 0.348 0.000 0.821 70 A HN 0.326 nan 8.150 nan 0.000 0.449 71 R N 0.293 120.897 120.500 0.173 0.000 2.096 71 R HA -0.133 4.206 4.340 -0.001 0.000 0.240 71 R C -0.558 175.837 176.300 0.158 0.000 1.139 71 R CA 2.058 58.289 56.100 0.219 0.000 0.952 71 R CB -1.091 29.279 30.300 0.115 0.000 0.854 71 R HN 0.485 nan 8.270 nan 0.000 0.436 72 P HA -0.032 nan 4.420 nan 0.000 0.222 72 P C -0.215 177.143 177.300 0.097 0.000 1.153 72 P CA 0.821 63.970 63.100 0.081 0.000 0.798 72 P CB 0.050 31.776 31.700 0.045 0.000 0.796 96 T N 1.239 115.560 114.554 -0.388 0.000 2.863 96 T HA 0.860 5.210 4.350 -0.001 0.000 0.285 96 T C 0.150 174.710 174.700 -0.234 0.000 1.009 96 T CA -0.271 61.737 62.100 -0.152 0.000 0.989 96 T CB 1.525 70.413 68.868 0.033 0.000 1.004 96 T HN 1.271 nan 8.240 nan 0.000 0.455 97 G N 0.361 109.080 108.800 -0.135 0.000 2.619 97 G HA2 0.706 4.666 3.960 -0.001 0.000 0.296 97 G HA3 0.706 4.666 3.960 -0.001 0.000 0.296 97 G C -1.241 173.614 174.900 -0.075 0.000 1.334 97 G CA -0.548 44.457 45.100 -0.160 0.000 0.934 97 G HN 0.758 nan 8.290 nan 0.000 0.476 98 T N -0.892 113.572 114.554 -0.150 0.000 2.843 98 T HA 0.618 4.967 4.350 -0.001 0.000 0.302 98 T C -1.960 172.585 174.700 -0.259 0.000 1.232 98 T CA -0.489 61.576 62.100 -0.058 0.000 1.009 98 T CB 1.180 70.056 68.868 0.013 0.000 1.254 98 T HN 0.432 nan 8.240 nan 0.000 0.504 99 W N 1.850 123.086 121.300 -0.107 0.000 2.689 99 W HA 0.739 5.398 4.660 -0.001 0.000 0.340 99 W C -1.048 175.462 176.519 -0.015 0.000 1.060 99 W CA -0.726 56.549 57.345 -0.116 0.000 1.218 99 W CB 1.157 30.619 29.460 0.005 0.000 1.410 99 W HN 0.401 nan 8.180 nan 0.000 0.528 100 F N 1.796 121.914 119.950 0.281 0.000 2.458 100 F HA 0.698 5.224 4.527 -0.000 0.000 0.330 100 F C 0.788 176.721 175.800 0.221 0.000 1.082 100 F CA -2.171 55.948 58.000 0.198 0.000 0.995 100 F CB 0.230 39.308 39.000 0.131 0.000 1.170 100 F HN 0.371 nan 8.300 nan 0.000 0.478 101 A N 2.324 125.353 122.820 0.349 0.000 2.425 101 A HA 0.241 4.561 4.320 -0.001 0.000 0.242 101 A C 0.383 178.089 177.584 0.202 0.000 1.077 101 A CA -0.582 51.588 52.037 0.221 0.000 0.781 101 A CB 0.080 19.163 19.000 0.138 0.000 1.020 101 A HN 0.726 nan 8.150 nan 0.000 0.494 102 K N 0.293 120.782 120.400 0.149 0.000 2.451 102 K HA 0.265 4.584 4.320 -0.001 0.000 0.280 102 K C 1.108 177.751 176.600 0.071 0.000 1.020 102 K CA 1.257 57.611 56.287 0.111 0.000 1.008 102 K CB 0.170 32.713 32.500 0.072 0.000 0.917 102 K HN 1.477 nan 8.250 nan 0.000 0.478 103 G N 2.694 111.528 108.800 0.057 0.000 2.221 103 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.265 103 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.265 103 G C 0.672 175.586 174.900 0.024 0.000 1.041 103 G CA 0.760 45.876 45.100 0.025 0.000 0.807 103 G HN 0.860 nan 8.290 nan 0.000 0.502 104 E N 0.011 120.235 120.200 0.041 0.000 2.072 104 E HA -0.002 4.348 4.350 -0.001 0.000 0.191 104 E C 1.171 177.762 176.600 -0.015 0.000 0.985 104 E CA 1.599 58.011 56.400 0.019 0.000 0.801 104 E CB 0.096 29.810 29.700 0.023 0.000 0.750 104 E HN 0.791 nan 8.360 nan 0.000 0.452 105 D N -2.450 117.933 120.400 -0.029 0.000 2.592 105 D HA 0.040 4.680 4.640 -0.001 0.000 0.263 105 D C 0.611 176.880 176.300 -0.051 0.000 1.132 105 D CA -0.009 53.971 54.000 -0.033 0.000 0.996 105 D CB 0.852 41.642 40.800 -0.016 0.000 1.442 105 D HN -0.089 nan 8.370 nan 0.000 0.486 106 S N -0.520 115.137 115.700 -0.071 0.000 2.399 106 S HA -0.164 4.305 4.470 -0.001 0.000 0.231 106 S C 1.768 176.289 174.600 -0.133 0.000 1.022 106 S CA 1.389 59.536 58.200 -0.089 0.000 0.983 106 S CB -0.800 62.347 63.200 -0.088 0.000 0.803 106 S HN 0.362 nan 8.310 nan 0.000 0.480 107 V N 2.062 121.845 119.914 -0.218 0.000 2.323 107 V HA -0.073 4.047 4.120 -0.001 0.000 0.244 107 V C 2.574 178.576 176.094 -0.153 0.000 1.041 107 V CA 1.313 63.428 62.300 -0.307 0.000 1.025 107 V CB -0.699 30.656 31.823 -0.781 0.000 0.656 107 V HN 0.424 nan 8.190 nan 0.000 0.451 108 I N 0.485 121.013 120.570 -0.069 0.000 2.226 108 I HA -0.178 3.992 4.170 -0.001 0.000 0.245 108 I C 2.613 178.736 176.117 0.009 0.000 1.100 108 I CA 1.523 62.834 61.300 0.018 0.000 1.374 108 I CB -1.599 36.437 38.000 0.060 0.000 1.057 108 I HN 0.268 nan 8.210 nan 0.000 0.413 109 S N 0.653 116.343 115.700 -0.015 0.000 2.374 109 S HA -0.265 4.205 4.470 -0.001 0.000 0.227 109 S C 2.013 176.596 174.600 -0.028 0.000 1.037 109 S CA 1.836 60.025 58.200 -0.017 0.000 1.024 109 S CB -0.280 62.903 63.200 -0.028 0.000 0.861 109 S HN 0.465 nan 8.310 nan 0.000 0.456 110 K N 1.138 121.509 120.400 -0.048 0.000 2.025 110 K HA -0.026 4.294 4.320 -0.001 0.000 0.207 110 K C 1.991 178.556 176.600 -0.059 0.000 1.049 110 K CA 1.311 57.565 56.287 -0.056 0.000 0.933 110 K CB -0.327 32.125 32.500 -0.080 0.000 0.714 110 K HN 0.284 nan 8.250 nan 0.000 0.438 111 I N 1.347 121.878 120.570 -0.064 0.000 2.208 111 I HA -0.293 3.877 4.170 -0.001 0.000 0.245 111 I C 2.257 178.379 176.117 0.009 0.000 1.097 111 I CA 1.602 62.863 61.300 -0.065 0.000 1.363 111 I CB -0.264 37.723 38.000 -0.022 0.000 1.051 111 I HN 0.331 nan 8.210 nan 0.000 0.413 112 E N 0.771 120.988 120.200 0.029 0.000 2.077 112 E HA -0.228 4.122 4.350 -0.001 0.000 0.193 112 E C 2.185 178.798 176.600 0.020 0.000 0.989 112 E CA 1.128 57.558 56.400 0.050 0.000 0.800 112 E CB 0.005 29.725 29.700 0.034 0.000 0.746 112 E HN 0.449 nan 8.360 nan 0.000 0.452 113 K N 0.478 120.877 120.400 -0.002 0.000 2.057 113 K HA -0.160 4.160 4.320 -0.001 0.000 0.207 113 K C 2.253 178.902 176.600 0.082 0.000 1.049 113 K CA 0.929 57.225 56.287 0.015 0.000 0.931 113 K CB -0.142 32.366 32.500 0.014 0.000 0.714 113 K HN -0.015 nan 8.250 nan 0.000 0.440 114 R N 1.101 121.632 120.500 0.053 0.000 2.096 114 R HA -0.125 4.215 4.340 -0.001 0.000 0.235 114 R C 2.090 178.540 176.300 0.250 0.000 1.127 114 R CA 1.176 57.318 56.100 0.069 0.000 0.968 114 R CB -0.142 30.048 30.300 -0.183 0.000 0.861 114 R HN -0.005 nan 8.270 nan 0.000 0.440 115 V N 1.027 121.120 119.914 0.299 0.000 2.295 115 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 115 V C 2.517 178.795 176.094 0.306 0.000 1.049 115 V CA 1.921 64.412 62.300 0.318 0.000 1.024 115 V CB -0.841 31.128 31.823 0.243 0.000 0.648 115 V HN 0.521 nan 8.190 nan 0.000 0.447 116 A N -0.693 122.299 122.820 0.286 0.000 1.908 116 A HA -0.300 4.019 4.320 -0.001 0.000 0.218 116 A C 2.204 180.073 177.584 0.475 0.000 1.181 116 A CA 2.103 54.307 52.037 0.279 0.000 0.627 116 A CB -0.457 18.488 19.000 -0.091 0.000 0.818 116 A HN 0.654 nan 8.150 nan 0.000 0.445 117 Q N -1.121 118.918 119.800 0.397 0.000 2.083 117 Q HA -0.056 4.284 4.340 -0.001 0.000 0.198 117 Q C 2.174 178.315 176.000 0.235 0.000 0.969 117 Q CA 1.328 57.323 55.803 0.319 0.000 0.838 117 Q CB -0.363 28.513 28.738 0.230 0.000 0.900 117 Q HN 0.486 nan 8.270 nan 0.000 0.436 118 V N 1.458 121.529 119.914 0.261 0.000 2.358 118 V HA -0.132 3.987 4.120 -0.001 0.000 0.246 118 V C 1.451 177.628 176.094 0.140 0.000 1.047 118 V CA 1.764 64.200 62.300 0.227 0.000 1.035 118 V CB -0.334 31.671 31.823 0.303 0.000 0.658 118 V HN 0.555 nan 8.190 nan 0.000 0.452 122 P HA 0.235 nan 4.420 nan 0.000 0.274 122 P C 0.774 177.821 177.300 -0.423 0.000 1.246 122 P CA -0.271 62.386 63.100 -0.738 0.000 0.795 122 P CB 1.197 32.551 31.700 -0.576 0.000 1.006 123 L N 0.510 121.354 121.223 -0.631 0.000 2.187 123 L HA -0.195 4.145 4.340 -0.001 0.000 0.213 123 L C 2.461 179.175 176.870 -0.261 0.000 1.100 123 L CA 1.488 55.945 54.840 -0.638 0.000 0.765 123 L CB -0.802 40.986 42.059 -0.453 0.000 0.904 123 L HN 0.506 nan 8.230 nan 0.000 0.437 124 E N -0.286 119.820 120.200 -0.156 0.000 2.265 124 E HA -0.218 4.131 4.350 -0.001 0.000 0.196 124 E C 0.990 177.590 176.600 -0.001 0.000 0.996 124 E CA 1.209 57.570 56.400 -0.065 0.000 0.832 124 E CB -0.489 29.176 29.700 -0.058 0.000 0.756 124 E HN 0.494 nan 8.360 nan 0.000 0.491 125 N N 0.201 118.954 118.700 0.089 0.000 2.398 125 N HA 0.023 4.763 4.740 -0.001 0.000 0.188 125 N C -0.262 175.333 175.510 0.141 0.000 1.122 125 N CA 0.292 53.420 53.050 0.130 0.000 0.866 125 N CB 0.024 38.617 38.487 0.177 0.000 0.970 125 N HN 0.354 nan 8.380 nan 0.000 0.462 126 H N 0.331 119.370 119.070 -0.052 0.000 2.458 126 H HA 0.235 4.791 4.556 -0.000 0.000 0.330 126 H C -0.030 175.293 175.328 -0.009 0.000 1.111 126 H CA -0.555 55.493 56.048 0.000 0.000 1.245 126 H CB 1.447 31.213 29.762 0.007 0.000 1.456 126 H HN 0.115 nan 8.280 nan 0.000 0.488 127 E N 1.080 121.382 120.200 0.170 0.000 2.376 127 E HA 0.158 4.508 4.350 -0.001 0.000 0.254 127 E C 0.727 177.495 176.600 0.280 0.000 1.213 127 E CA -0.676 55.843 56.400 0.198 0.000 0.945 127 E CB 0.784 30.695 29.700 0.352 0.000 1.057 127 E HN 0.667 nan 8.360 nan 0.000 0.479 128 G N 0.080 109.075 108.800 0.324 0.000 2.590 128 G HA2 0.181 4.141 3.960 -0.001 0.000 0.276 128 G HA3 0.181 4.141 3.960 -0.001 0.000 0.276 128 G C -0.783 174.369 174.900 0.419 0.000 1.337 128 G CA -0.449 44.876 45.100 0.375 0.000 1.030 128 G HN 0.223 nan 8.290 nan 0.000 0.534 129 L N -0.568 120.831 121.223 0.293 0.000 2.289 129 L HA 0.384 4.724 4.340 -0.001 0.000 0.285 129 L C 0.291 176.963 176.870 -0.330 0.000 1.049 129 L CA -0.357 54.498 54.840 0.025 0.000 0.804 129 L CB 1.641 43.756 42.059 0.094 0.000 1.195 129 L HN 0.598 nan 8.230 nan 0.000 0.428 130 Q N 4.027 123.421 119.800 -0.677 0.000 2.290 130 Q HA 0.555 4.895 4.340 -0.001 0.000 0.259 130 Q C -1.784 173.814 176.000 -0.670 0.000 0.941 130 Q CA -0.689 54.440 55.803 -1.123 0.000 0.912 130 Q CB 1.586 29.532 28.738 -1.320 0.000 1.244 130 Q HN 0.556 nan 8.270 nan 0.000 0.441 131 V N 5.756 125.295 119.914 -0.625 0.000 2.459 131 V HA 0.507 4.626 4.120 -0.001 0.000 0.295 131 V C -0.314 175.623 176.094 -0.262 0.000 1.029 131 V CA -0.678 61.411 62.300 -0.351 0.000 0.874 131 V CB 1.595 33.226 31.823 -0.320 0.000 0.985 131 V HN 0.754 nan 8.190 nan 0.000 0.438 132 L N 4.234 125.348 121.223 -0.182 0.000 2.386 132 L HA 0.585 4.925 4.340 -0.001 0.000 0.271 132 L C -0.624 176.010 176.870 -0.392 0.000 0.993 132 L CA -0.553 54.088 54.840 -0.331 0.000 0.819 132 L CB 2.116 43.928 42.059 -0.412 0.000 1.294 132 L HN 0.710 nan 8.230 nan 0.000 0.414 133 H N 2.557 121.115 119.070 -0.853 0.000 2.646 133 H HA 0.382 4.937 4.556 -0.001 0.000 0.328 133 H C -1.469 173.208 175.328 -1.084 0.000 0.998 133 H CA -0.660 54.655 56.048 -1.222 0.000 1.225 133 H CB 1.235 29.903 29.762 -1.824 0.000 1.457 133 H HN 0.445 nan 8.280 nan 0.000 0.505 134 Y N 3.902 123.802 120.300 -0.667 0.000 2.299 134 Y HA 0.146 4.695 4.550 -0.000 0.000 0.326 134 Y C 0.717 176.155 175.900 -0.770 0.000 1.164 134 Y CA -0.164 57.573 58.100 -0.604 0.000 1.234 134 Y CB 0.605 38.914 38.460 -0.251 0.000 1.219 134 Y HN 0.626 nan 8.280 nan 0.000 0.497 160 Q N 1.469 121.228 119.800 -0.069 0.000 2.279 160 Q HA 0.418 4.758 4.340 -0.001 0.000 0.256 160 Q C 0.331 176.117 176.000 -0.357 0.000 0.937 160 Q CA -0.413 55.287 55.803 -0.172 0.000 0.933 160 Q CB 1.928 30.630 28.738 -0.061 0.000 1.189 160 Q HN 0.454 nan 8.270 nan 0.000 0.417 161 R N 1.278 121.489 120.500 -0.482 0.000 2.449 161 R HA 0.015 4.354 4.340 -0.001 0.000 0.296 161 R C 0.442 176.676 176.300 -0.111 0.000 1.047 161 R CA -0.001 55.882 56.100 -0.362 0.000 1.018 161 R CB 0.668 30.828 30.300 -0.233 0.000 0.962 161 R HN 0.506 nan 8.270 nan 0.000 0.428 162 V N 3.925 123.809 119.914 -0.049 0.000 3.359 162 V HA 0.143 4.262 4.120 -0.001 0.000 0.245 162 V C -0.250 175.807 176.094 -0.061 0.000 1.247 162 V CA 0.582 62.891 62.300 0.014 0.000 1.145 162 V CB 1.243 33.109 31.823 0.072 0.000 0.906 162 V HN 0.378 nan 8.190 nan 0.000 0.464 163 V N 0.667 120.476 119.914 -0.175 0.000 2.588 163 V HA 0.543 4.662 4.120 -0.001 0.000 0.304 163 V C 0.022 175.873 176.094 -0.406 0.000 1.042 163 V CA -0.317 61.734 62.300 -0.416 0.000 0.877 163 V CB 1.806 33.322 31.823 -0.511 0.000 0.996 163 V HN 0.364 nan 8.190 nan 0.000 0.425 169 L N 1.403 122.761 121.223 0.226 0.000 2.529 169 L HA 0.188 4.528 4.340 -0.001 0.000 0.223 169 L C 0.508 177.456 176.870 0.131 0.000 1.113 169 L CA 0.820 55.751 54.840 0.151 0.000 0.861 169 L CB 0.088 42.226 42.059 0.132 0.000 1.012 169 L HN 0.738 nan 8.230 nan 0.000 0.461 170 T N -4.551 110.120 114.554 0.195 0.000 2.900 170 T HA 0.356 4.705 4.350 -0.001 0.000 0.303 170 T C -0.243 174.533 174.700 0.126 0.000 1.142 170 T CA -0.615 61.572 62.100 0.146 0.000 1.007 170 T CB 1.993 70.979 68.868 0.196 0.000 1.156 170 T HN -0.238 nan 8.240 nan 0.000 0.490 171 T N 2.009 116.606 114.554 0.072 0.000 2.794 171 T HA 0.511 4.860 4.350 -0.001 0.000 0.296 171 T C -0.056 174.659 174.700 0.025 0.000 0.949 171 T CA -0.444 61.672 62.100 0.026 0.000 1.101 171 T CB 0.619 69.492 68.868 0.008 0.000 0.905 171 T HN 0.597 nan 8.240 nan 0.000 0.516 172 V N 3.957 123.865 119.914 -0.011 0.000 2.370 172 V HA 0.223 4.343 4.120 -0.001 0.000 0.283 172 V C 1.491 177.559 176.094 -0.042 0.000 1.023 172 V CA -0.549 61.746 62.300 -0.009 0.000 0.857 172 V CB 1.377 33.194 31.823 -0.010 0.000 0.985 172 V HN 0.987 nan 8.190 nan 0.000 0.443 173 E N 3.728 123.912 120.200 -0.026 0.000 2.051 173 E HA -0.114 4.236 4.350 -0.001 0.000 0.192 173 E C 0.704 177.269 176.600 -0.058 0.000 0.991 173 E CA 1.173 57.548 56.400 -0.042 0.000 0.799 173 E CB 0.389 30.075 29.700 -0.022 0.000 0.748 173 E HN 0.772 nan 8.360 nan 0.000 0.449 174 E N -1.274 118.901 120.200 -0.041 0.000 2.290 174 E HA 0.412 4.761 4.350 -0.001 0.000 0.274 174 E C -0.450 176.132 176.600 -0.030 0.000 0.889 174 E CA -0.001 56.373 56.400 -0.043 0.000 0.760 174 E CB 1.575 31.257 29.700 -0.031 0.000 1.206 174 E HN 0.387 nan 8.360 nan 0.000 0.419 175 G N 2.272 111.055 108.800 -0.028 0.000 2.598 175 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.244 175 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.244 175 G C 0.777 175.658 174.900 -0.032 0.000 1.302 175 G CA 0.130 45.221 45.100 -0.015 0.000 0.903 175 G HN 1.655 nan 8.290 nan 0.000 0.575 176 G N -1.328 107.443 108.800 -0.049 0.000 2.189 176 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.267 176 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.267 176 G C 0.314 175.166 174.900 -0.080 0.000 0.975 176 G CA 1.757 46.801 45.100 -0.093 0.000 0.644 176 G HN 1.517 nan 8.290 nan 0.000 0.537 177 E N 1.137 121.324 120.200 -0.022 0.000 2.415 177 E HA 0.422 4.772 4.350 -0.001 0.000 0.262 177 E C 0.863 177.479 176.600 0.027 0.000 1.038 177 E CA 0.605 57.022 56.400 0.028 0.000 0.921 177 E CB 0.364 30.152 29.700 0.148 0.000 0.950 177 E HN 0.191 nan 8.360 nan 0.000 0.438 178 T N 1.701 116.308 114.554 0.088 0.000 2.888 178 T HA 0.228 4.577 4.350 -0.001 0.000 0.301 178 T C -0.382 174.341 174.700 0.039 0.000 1.001 178 T CA -0.372 61.795 62.100 0.113 0.000 1.147 178 T CB 0.549 69.535 68.868 0.196 0.000 0.931 178 T HN 0.206 nan 8.240 nan 0.000 0.541 179 V N 5.174 125.100 119.914 0.021 0.000 2.680 179 V HA 0.621 4.741 4.120 -0.001 0.000 0.309 179 V C -1.183 174.883 176.094 -0.046 0.000 1.052 179 V CA -0.954 61.323 62.300 -0.038 0.000 0.908 179 V CB 1.611 33.410 31.823 -0.039 0.000 1.001 179 V HN 0.786 nan 8.190 nan 0.000 0.431 180 L N 8.515 129.674 121.223 -0.107 0.000 2.445 180 L HA 0.477 4.817 4.340 -0.001 0.000 0.252 180 L C -1.759 175.051 176.870 -0.100 0.000 1.105 180 L CA -1.143 53.624 54.840 -0.123 0.000 0.943 180 L CB 1.727 43.652 42.059 -0.224 0.000 1.277 180 L HN 0.482 nan 8.230 nan 0.000 0.465 181 P HA -0.051 nan 4.420 nan 0.000 0.225 181 P C 0.552 177.821 177.300 -0.052 0.000 1.148 181 P CA 1.002 64.066 63.100 -0.059 0.000 0.779 181 P CB 0.265 31.941 31.700 -0.040 0.000 0.780 182 N N -0.545 118.128 118.700 -0.045 0.000 2.270 182 N HA 0.145 4.885 4.740 -0.001 0.000 0.198 182 N C 0.600 176.086 175.510 -0.039 0.000 1.117 182 N CA -0.059 52.971 53.050 -0.032 0.000 0.845 182 N CB -0.131 38.349 38.487 -0.011 0.000 0.980 182 N HN 0.079 nan 8.380 nan 0.000 0.486 183 A N 1.090 123.871 122.820 -0.066 0.000 2.425 183 A HA 0.065 4.385 4.320 -0.001 0.000 0.242 183 A C 1.539 179.088 177.584 -0.058 0.000 1.077 183 A CA -0.307 51.686 52.037 -0.074 0.000 0.781 183 A CB 0.421 19.350 19.000 -0.119 0.000 1.020 183 A HN 0.430 nan 8.150 nan 0.000 0.494 184 E N 0.965 121.140 120.200 -0.041 0.000 2.049 184 E HA -0.230 4.120 4.350 -0.001 0.000 0.198 184 E C 0.212 176.786 176.600 -0.044 0.000 1.007 184 E CA 1.447 57.831 56.400 -0.026 0.000 0.809 184 E CB -0.097 29.605 29.700 0.003 0.000 0.749 184 E HN 0.735 nan 8.360 nan 0.000 0.450 185 Q N 0.407 120.167 119.800 -0.068 0.000 2.356 185 Q HA 0.387 4.727 4.340 -0.001 0.000 0.270 185 Q C -1.258 174.663 176.000 -0.132 0.000 1.058 185 Q CA -0.724 55.028 55.803 -0.085 0.000 0.802 185 Q CB 2.480 31.175 28.738 -0.071 0.000 1.303 185 Q HN 0.023 nan 8.270 nan 0.000 0.444 186 K N 0.573 120.887 120.400 -0.143 0.000 2.106 186 K HA 0.498 4.818 4.320 -0.001 0.000 0.246 186 K C -0.066 176.373 176.600 -0.269 0.000 0.987 186 K CA -0.747 55.420 56.287 -0.199 0.000 0.904 186 K CB 1.216 33.620 32.500 -0.160 0.000 1.071 186 K HN 0.432 nan 8.250 nan 0.000 0.453 187 V N -1.810 117.844 119.914 -0.433 0.000 3.083 187 V HA 0.525 4.645 4.120 -0.001 0.000 0.306 187 V C 0.067 175.900 176.094 -0.436 0.000 1.077 187 V CA -0.182 61.736 62.300 -0.636 0.000 1.073 187 V CB 1.415 32.347 31.823 -1.485 0.000 1.081 187 V HN 0.854 nan 8.190 nan 0.000 0.474 188 T N 0.938 115.318 114.554 -0.289 0.000 2.821 188 T HA 0.726 5.075 4.350 -0.001 0.000 0.306 188 T C -0.004 174.814 174.700 0.195 0.000 1.313 188 T CA 1.012 63.085 62.100 -0.045 0.000 1.012 188 T CB 0.983 69.835 68.868 -0.027 0.000 1.298 188 T HN 2.781 nan 8.240 nan 0.000 0.502 189 G N 2.347 111.256 108.800 0.182 0.000 2.568 189 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.222 189 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.222 189 G C -1.064 173.956 174.900 0.200 0.000 1.321 189 G CA 0.011 45.214 45.100 0.172 0.000 0.893 189 G HN 0.928 nan 8.290 nan 0.000 0.569 190 D N 1.147 121.606 120.400 0.098 0.000 2.424 190 D HA 0.475 5.115 4.640 -0.001 0.000 0.244 190 D C 1.354 177.584 176.300 -0.117 0.000 1.134 190 D CA 2.269 56.271 54.000 0.004 0.000 0.881 190 D CB 0.645 41.431 40.800 -0.022 0.000 1.191 190 D HN 1.914 nan 8.370 nan 0.000 0.445 191 G N 1.307 110.014 108.800 -0.155 0.000 2.241 191 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.244 191 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.244 191 G C -0.116 174.526 174.900 -0.431 0.000 0.998 191 G CA -0.305 44.599 45.100 -0.327 0.000 0.621 191 G HN 0.462 nan 8.290 nan 0.000 0.519 192 W N 2.425 123.706 121.300 -0.032 0.000 2.376 192 W HA 0.619 5.279 4.660 -0.000 0.000 0.322 192 W C 1.107 177.607 176.519 -0.032 0.000 1.160 192 W CA -0.196 57.128 57.345 -0.036 0.000 1.218 192 W CB 1.136 30.575 29.460 -0.036 0.000 1.205 192 W HN 0.421 nan 8.180 nan 0.000 0.559 193 S N 1.031 116.856 115.700 0.209 0.000 2.614 193 S HA 0.132 4.602 4.470 -0.001 0.000 0.265 193 S C 0.944 175.607 174.600 0.106 0.000 1.303 193 S CA -0.589 57.676 58.200 0.109 0.000 1.000 193 S CB 1.288 64.529 63.200 0.068 0.000 0.935 193 S HN 0.569 nan 8.310 nan 0.000 0.551 194 E N -0.020 120.215 120.200 0.059 0.000 2.150 194 E HA -0.105 4.245 4.350 -0.001 0.000 0.193 194 E C 2.141 178.753 176.600 0.021 0.000 0.985 194 E CA 0.979 57.402 56.400 0.038 0.000 0.814 194 E CB -0.858 28.856 29.700 0.023 0.000 0.752 194 E HN 0.771 nan 8.360 nan 0.000 0.466 195 c N 1.171 119.783 118.600 0.021 0.000 2.413 195 c HA -0.056 4.514 4.570 -0.001 0.000 0.276 195 c C 2.919 177.009 174.090 -0.001 0.000 1.236 195 c CA 1.403 57.736 56.329 0.006 0.000 1.735 195 c CB -0.982 41.531 42.510 0.005 0.000 2.031 195 c HN 0.462 nan 8.230 nan 0.000 0.474 196 A N 0.322 123.161 122.820 0.033 0.000 1.940 196 A HA -0.185 4.135 4.320 -0.001 0.000 0.219 196 A C 2.154 179.678 177.584 -0.099 0.000 1.176 196 A CA 1.844 53.889 52.037 0.013 0.000 0.631 196 A CB -0.659 18.451 19.000 0.184 0.000 0.814 196 A HN 0.804 nan 8.150 nan 0.000 0.446 197 K N -0.543 119.821 120.400 -0.060 0.000 2.574 197 K HA -0.031 4.289 4.320 -0.001 0.000 0.193 197 K C 1.633 178.171 176.600 -0.102 0.000 1.035 197 K CA 0.574 56.794 56.287 -0.112 0.000 0.982 197 K CB -0.096 32.379 32.500 -0.043 0.000 0.795 197 K HN 0.405 nan 8.250 nan 0.000 0.491 198 R N 0.277 120.729 120.500 -0.080 0.000 2.307 198 R HA 0.010 4.350 4.340 -0.001 0.000 0.199 198 R C 0.850 177.094 176.300 -0.093 0.000 1.000 198 R CA 0.358 56.416 56.100 -0.071 0.000 1.023 198 R CB 0.350 30.621 30.300 -0.049 0.000 0.908 198 R HN 0.168 nan 8.270 nan 0.000 0.473 199 G N -0.421 108.298 108.800 -0.136 0.000 2.619 199 G HA2 0.298 4.257 3.960 -0.001 0.000 0.305 199 G HA3 0.298 4.257 3.960 -0.001 0.000 0.305 199 G C -1.843 172.919 174.900 -0.230 0.000 1.330 199 G CA -0.925 44.083 45.100 -0.153 0.000 0.789 199 G HN 0.007 nan 8.290 nan 0.000 0.487 200 L N 0.734 121.823 121.223 -0.223 0.000 2.485 200 L HA 0.637 4.976 4.340 -0.001 0.000 0.275 200 L C 0.484 177.180 176.870 -0.290 0.000 1.207 200 L CA 0.596 55.267 54.840 -0.281 0.000 0.855 200 L CB 0.530 42.449 42.059 -0.234 0.000 1.114 200 L HN 1.192 nan 8.230 nan 0.000 0.485 201 A N 4.301 126.886 122.820 -0.392 0.000 2.556 201 A HA 0.836 5.155 4.320 -0.001 0.000 0.294 201 A C -1.590 175.937 177.584 -0.096 0.000 1.091 201 A CA -0.582 51.294 52.037 -0.268 0.000 0.704 201 A CB 1.797 20.614 19.000 -0.305 0.000 1.300 201 A HN 0.529 nan 8.150 nan 0.000 0.406 202 V N 1.533 121.517 119.914 0.118 0.000 2.638 202 V HA 0.366 4.486 4.120 -0.001 0.000 0.306 202 V C -0.361 175.797 176.094 0.107 0.000 1.052 202 V CA -0.813 61.598 62.300 0.186 0.000 0.885 202 V CB 2.024 33.930 31.823 0.139 0.000 0.999 202 V HN 0.867 nan 8.190 nan 0.000 0.424 203 K N 4.572 124.992 120.400 0.034 0.000 2.276 203 K HA 0.381 4.701 4.320 -0.001 0.000 0.283 203 K C -2.588 173.738 176.600 -0.458 0.000 1.044 203 K CA -1.527 54.656 56.287 -0.173 0.000 0.944 203 K CB 1.201 33.560 32.500 -0.235 0.000 1.012 203 K HN 0.364 nan 8.250 nan 0.000 0.472 204 P HA 0.152 nan 4.420 nan 0.000 0.271 204 P C -0.792 176.294 177.300 -0.358 0.000 1.233 204 P CA 0.190 62.821 63.100 -0.781 0.000 0.764 204 P CB 0.377 31.882 31.700 -0.325 0.000 0.825 205 I N 2.538 122.937 120.570 -0.284 0.000 2.499 205 I HA 0.261 4.430 4.170 -0.001 0.000 0.288 205 I C 0.504 176.673 176.117 0.085 0.000 1.048 205 I CA -1.101 60.166 61.300 -0.055 0.000 1.062 205 I CB 1.966 39.941 38.000 -0.041 0.000 1.238 205 I HN 0.143 nan 8.210 nan 0.000 0.426 206 K N 4.633 125.087 120.400 0.090 0.000 2.491 206 K HA 0.119 4.439 4.320 -0.001 0.000 0.279 206 K C 1.128 177.805 176.600 0.128 0.000 1.026 206 K CA 1.492 57.850 56.287 0.118 0.000 1.070 206 K CB 0.135 32.679 32.500 0.073 0.000 0.887 206 K HN 0.956 nan 8.250 nan 0.000 0.481 207 G N 3.292 112.181 108.800 0.150 0.000 2.253 207 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.251 207 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.251 207 G C -0.218 174.795 174.900 0.189 0.000 0.998 207 G CA 0.250 45.434 45.100 0.139 0.000 0.621 207 G HN 0.709 nan 8.290 nan 0.000 0.524 208 D N 1.046 121.588 120.400 0.238 0.000 2.344 208 D HA 0.654 5.294 4.640 -0.001 0.000 0.244 208 D C 0.525 176.972 176.300 0.245 0.000 1.134 208 D CA 1.083 55.246 54.000 0.272 0.000 0.930 208 D CB 1.401 42.371 40.800 0.283 0.000 1.175 208 D HN 0.939 nan 8.370 nan 0.000 0.437 209 A N 1.102 123.992 122.820 0.116 0.000 2.422 209 A HA 0.560 4.880 4.320 -0.001 0.000 0.302 209 A C -1.032 176.508 177.584 -0.073 0.000 1.041 209 A CA -0.626 51.339 52.037 -0.121 0.000 0.708 209 A CB 1.190 19.942 19.000 -0.413 0.000 1.257 209 A HN 0.421 nan 8.150 nan 0.000 0.414 213 Y N 1.306 121.733 120.300 0.211 0.000 2.330 213 Y HA 0.478 5.028 4.550 -0.000 0.000 0.336 213 Y C 1.192 177.209 175.900 0.196 0.000 1.036 213 Y CA 0.034 58.215 58.100 0.135 0.000 1.125 213 Y CB 2.116 40.668 38.460 0.153 0.000 1.194 213 Y HN 0.762 nan 8.280 nan 0.000 0.469 214 S N 1.617 117.460 115.700 0.238 0.000 2.535 214 S HA 0.346 4.816 4.470 -0.001 0.000 0.214 214 S C -0.093 174.616 174.600 0.181 0.000 0.980 214 S CA -0.090 58.246 58.200 0.228 0.000 0.907 214 S CB -0.072 63.233 63.200 0.174 0.000 0.790 214 S HN 0.483 nan 8.310 nan 0.000 0.510 215 L N 1.429 122.770 121.223 0.196 0.000 2.354 215 L HA 0.549 4.888 4.340 -0.001 0.000 0.269 215 L C -0.190 176.776 176.870 0.160 0.000 1.005 215 L CA -1.033 53.897 54.840 0.150 0.000 0.819 215 L CB 2.008 44.140 42.059 0.120 0.000 1.311 215 L HN -0.060 nan 8.230 nan 0.000 0.423 216 K N 1.721 122.186 120.400 0.109 0.000 2.149 216 K HA 0.191 4.511 4.320 -0.001 0.000 0.245 216 K C -1.647 174.996 176.600 0.070 0.000 1.024 216 K CA -1.417 54.920 56.287 0.084 0.000 0.899 216 K CB 0.417 32.953 32.500 0.059 0.000 1.038 216 K HN 0.257 nan 8.250 nan 0.000 0.496 217 P HA -0.216 nan 4.420 nan 0.000 0.216 217 P C 0.438 177.763 177.300 0.041 0.000 1.150 217 P CA 1.479 64.601 63.100 0.037 0.000 0.843 217 P CB 0.008 31.717 31.700 0.015 0.000 0.787 218 D N -1.828 118.592 120.400 0.033 0.000 2.363 218 D HA 0.027 4.667 4.640 -0.001 0.000 0.226 218 D C 1.419 177.741 176.300 0.037 0.000 1.020 218 D CA 0.898 54.916 54.000 0.031 0.000 0.892 218 D CB -1.010 39.803 40.800 0.021 0.000 0.900 218 D HN 0.272 nan 8.370 nan 0.000 0.531 219 G N 0.050 108.879 108.800 0.048 0.000 2.176 219 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.253 219 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.253 219 G C 0.359 175.285 174.900 0.043 0.000 0.979 219 G CA 0.395 45.525 45.100 0.050 0.000 0.641 219 G HN 0.835 nan 8.290 nan 0.000 0.530 220 S N -0.188 115.537 115.700 0.041 0.000 2.592 220 S HA 0.432 4.901 4.470 -0.001 0.000 0.271 220 S C 0.402 175.032 174.600 0.049 0.000 1.326 220 S CA -0.029 58.193 58.200 0.037 0.000 1.024 220 S CB 1.405 64.623 63.200 0.031 0.000 0.921 220 S HN 0.578 nan 8.310 nan 0.000 0.527 221 N N 1.018 119.745 118.700 0.045 0.000 2.412 221 N HA -0.094 4.646 4.740 -0.001 0.000 0.254 221 N C -1.077 174.473 175.510 0.067 0.000 1.232 221 N CA 0.224 53.307 53.050 0.055 0.000 0.880 221 N CB 0.281 38.793 38.487 0.043 0.000 1.076 221 N HN 0.686 nan 8.380 nan 0.000 0.458 222 D N 4.377 124.833 120.400 0.092 0.000 2.443 222 D HA 0.230 4.869 4.640 -0.001 0.000 0.221 222 D C -1.599 174.757 176.300 0.092 0.000 1.097 222 D CA -2.197 51.862 54.000 0.098 0.000 0.865 222 D CB 1.339 42.220 40.800 0.134 0.000 1.034 222 D HN 0.399 nan 8.370 nan 0.000 0.511 223 P HA -0.065 nan 4.420 nan 0.000 0.222 223 P C 0.932 178.263 177.300 0.051 0.000 1.147 223 P CA 0.427 63.559 63.100 0.055 0.000 0.790 223 P CB 0.203 31.925 31.700 0.035 0.000 0.780 224 A N 0.711 123.561 122.820 0.049 0.000 2.216 224 A HA -0.067 4.253 4.320 -0.001 0.000 0.214 224 A C 2.144 179.741 177.584 0.021 0.000 1.160 224 A CA 1.473 53.524 52.037 0.024 0.000 0.725 224 A CB -1.202 17.811 19.000 0.022 0.000 0.784 224 A HN 0.376 nan 8.150 nan 0.000 0.472 225 S N -0.928 114.828 115.700 0.093 0.000 2.593 225 S HA 0.214 4.684 4.470 -0.001 0.000 0.217 225 S C 0.464 175.179 174.600 0.192 0.000 0.966 225 S CA -0.333 57.961 58.200 0.157 0.000 0.914 225 S CB -0.703 62.716 63.200 0.365 0.000 0.776 225 S HN 0.385 nan 8.310 nan 0.000 0.523 226 L N 4.813 126.110 121.223 0.124 0.000 2.540 226 L HA 0.209 4.549 4.340 -0.001 0.000 0.276 226 L C 0.090 177.032 176.870 0.120 0.000 1.212 226 L CA 0.647 55.564 54.840 0.128 0.000 0.893 226 L CB 0.003 42.097 42.059 0.058 0.000 1.138 226 L HN 0.546 nan 8.230 nan 0.000 0.491 227 H N 3.305 122.404 119.070 0.049 0.000 2.895 227 H HA 0.865 5.421 4.556 -0.001 0.000 0.373 227 H C -0.758 174.605 175.328 0.059 0.000 1.174 227 H CA -0.528 55.521 56.048 0.002 0.000 1.144 227 H CB 1.555 31.295 29.762 -0.036 0.000 1.793 227 H HN 0.718 nan 8.280 nan 0.000 0.551 228 G N -0.213 108.568 108.800 -0.032 0.000 2.766 228 G HA2 0.401 4.360 3.960 -0.001 0.000 0.288 228 G HA3 0.401 4.360 3.960 -0.001 0.000 0.288 228 G C -1.434 173.472 174.900 0.010 0.000 1.408 228 G CA -0.694 44.366 45.100 -0.066 0.000 0.852 228 G HN 0.605 nan 8.290 nan 0.000 0.487 229 S N -1.243 114.439 115.700 -0.030 0.000 2.451 229 S HA 0.485 4.954 4.470 -0.001 0.000 0.301 229 S C 0.135 174.660 174.600 -0.125 0.000 1.116 229 S CA -0.559 57.550 58.200 -0.152 0.000 1.093 229 S CB 0.191 63.075 63.200 -0.526 0.000 1.017 229 S HN 0.709 nan 8.310 nan 0.000 0.482 230 c N 6.170 124.707 118.600 -0.106 0.000 2.605 230 c HA 0.448 5.017 4.570 -0.001 0.000 0.404 230 c C -2.046 171.994 174.090 -0.084 0.000 1.284 230 c CA -1.134 55.158 56.329 -0.063 0.000 2.199 230 c CB 0.024 42.520 42.510 -0.024 0.000 2.647 230 c HN 0.677 nan 8.230 nan 0.000 0.604 231 P HA 0.072 nan 4.420 nan 0.000 0.265 231 P C -0.410 176.869 177.300 -0.035 0.000 1.187 231 P CA 0.458 63.539 63.100 -0.032 0.000 0.766 231 P CB 0.180 31.876 31.700 -0.007 0.000 0.820 232 T N 3.554 118.091 114.554 -0.029 0.000 2.749 232 T HA 0.217 4.567 4.350 -0.001 0.000 0.295 232 T C 1.391 176.093 174.700 0.003 0.000 0.936 232 T CA -0.082 62.009 62.100 -0.016 0.000 1.060 232 T CB 0.073 68.941 68.868 0.001 0.000 0.904 232 T HN 0.237 nan 8.240 nan 0.000 0.500 233 L N 2.462 123.685 121.223 0.001 0.000 2.316 233 L HA 0.353 4.693 4.340 -0.001 0.000 0.207 233 L C 0.932 177.808 176.870 0.010 0.000 1.070 233 L CA 0.668 55.511 54.840 0.005 0.000 0.820 233 L CB 0.149 42.208 42.059 -0.000 0.000 0.992 233 L HN 0.363 nan 8.230 nan 0.000 0.466 234 K N -0.105 120.299 120.400 0.008 0.000 2.565 234 K HA 0.582 4.901 4.320 -0.001 0.000 0.249 234 K C -0.583 176.031 176.600 0.024 0.000 0.958 234 K CA -0.068 56.228 56.287 0.016 0.000 0.806 234 K CB 2.207 34.711 32.500 0.007 0.000 1.194 234 K HN 0.106 nan 8.250 nan 0.000 0.434 235 G N 1.939 110.767 108.800 0.046 0.000 2.331 235 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.402 235 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.402 235 G C -2.030 172.935 174.900 0.109 0.000 1.275 235 G CA -0.904 44.237 45.100 0.068 0.000 1.003 235 G HN 0.544 nan 8.290 nan 0.000 0.500 236 D N -0.153 120.340 120.400 0.155 0.000 2.575 236 D HA 0.503 5.142 4.640 -0.001 0.000 0.250 236 D C -0.324 176.148 176.300 0.287 0.000 1.279 236 D CA -0.477 53.669 54.000 0.245 0.000 0.925 236 D CB 1.219 42.201 40.800 0.304 0.000 1.261 236 D HN 0.566 nan 8.370 nan 0.000 0.567 237 K N 3.701 124.248 120.400 0.243 0.000 2.262 237 K HA 0.405 4.725 4.320 -0.001 0.000 0.282 237 K C -1.214 175.573 176.600 0.311 0.000 1.066 237 K CA -0.579 55.863 56.287 0.258 0.000 0.901 237 K CB 0.583 33.159 32.500 0.126 0.000 1.089 237 K HN 0.319 nan 8.250 nan 0.000 0.476 238 W N 2.242 123.662 121.300 0.199 0.000 2.666 238 W HA 0.365 5.024 4.660 -0.001 0.000 0.334 238 W C -0.271 176.339 176.519 0.151 0.000 1.051 238 W CA -0.334 57.102 57.345 0.151 0.000 1.224 238 W CB 2.016 31.488 29.460 0.019 0.000 1.405 238 W HN 0.612 nan 8.180 nan 0.000 0.513 239 S N 1.148 117.044 115.700 0.326 0.000 2.618 239 S HA 0.948 5.417 4.470 -0.001 0.000 0.277 239 S C -1.171 173.448 174.600 0.032 0.000 1.138 239 S CA -1.035 57.261 58.200 0.160 0.000 0.844 239 S CB 1.950 65.234 63.200 0.138 0.000 1.127 239 S HN 0.897 nan 8.310 nan 0.000 0.474 240 A N 1.101 123.872 122.820 -0.081 0.000 2.374 240 A HA 0.798 5.118 4.320 -0.001 0.000 0.305 240 A C -0.498 176.916 177.584 -0.283 0.000 1.053 240 A CA -0.707 51.231 52.037 -0.164 0.000 0.726 240 A CB 1.500 20.452 19.000 -0.079 0.000 1.229 240 A HN 0.808 nan 8.150 nan 0.000 0.431 241 T N 1.854 116.165 114.554 -0.406 0.000 2.824 241 T HA 0.527 4.876 4.350 -0.001 0.000 0.282 241 T C -0.480 173.865 174.700 -0.592 0.000 0.993 241 T CA -0.425 61.301 62.100 -0.622 0.000 0.967 241 T CB 1.318 69.642 68.868 -0.907 0.000 0.960 241 T HN 0.598 nan 8.240 nan 0.000 0.441 242 K N 2.703 122.777 120.400 -0.543 0.000 2.307 242 K HA 0.401 4.721 4.320 -0.001 0.000 0.263 242 K C -1.346 175.000 176.600 -0.424 0.000 0.973 242 K CA -0.678 55.416 56.287 -0.322 0.000 0.846 242 K CB 0.712 33.115 32.500 -0.162 0.000 1.100 242 K HN 0.472 nan 8.250 nan 0.000 0.438 243 W N 6.338 127.621 121.300 -0.028 0.000 2.469 243 W HA 0.480 5.140 4.660 -0.001 0.000 0.320 243 W C -0.318 176.196 176.519 -0.008 0.000 1.086 243 W CA -0.807 56.522 57.345 -0.026 0.000 1.211 243 W CB 0.874 30.390 29.460 0.094 0.000 1.298 243 W HN 0.397 nan 8.180 nan 0.000 0.525 244 I N 2.848 123.500 120.570 0.137 0.000 2.498 244 I HA 0.258 4.427 4.170 -0.001 0.000 0.290 244 I C 0.153 176.369 176.117 0.165 0.000 1.032 244 I CA -0.838 60.460 61.300 -0.005 0.000 1.073 244 I CB 2.209 39.980 38.000 -0.381 0.000 1.251 244 I HN 0.289 nan 8.210 nan 0.000 0.426 245 H N 3.593 122.653 119.070 -0.017 0.000 2.544 245 H HA 0.206 4.761 4.556 -0.000 0.000 0.342 245 H C 0.956 176.304 175.328 0.033 0.000 1.185 245 H CA -0.789 55.272 56.048 0.021 0.000 1.264 245 H CB 2.926 32.707 29.762 0.032 0.000 1.607 245 H HN 0.549 nan 8.280 nan 0.000 0.550 246 V N -0.466 119.531 119.914 0.138 0.000 2.626 246 V HA 0.128 4.248 4.120 -0.001 0.000 0.252 246 V C 0.749 176.911 176.094 0.115 0.000 1.067 246 V CA 1.471 63.837 62.300 0.109 0.000 1.081 246 V CB -0.613 31.257 31.823 0.079 0.000 0.686 246 V HN 0.652 nan 8.190 nan 0.000 0.468 247 A N -0.330 122.569 122.820 0.130 0.000 2.527 247 A HA 0.871 5.190 4.320 -0.001 0.000 0.293 247 A C -3.094 174.543 177.584 0.088 0.000 1.117 247 A CA -2.081 50.014 52.037 0.098 0.000 0.723 247 A CB 1.023 20.070 19.000 0.079 0.000 1.313 247 A HN 0.203 nan 8.150 nan 0.000 0.411 248 P HA 0.164 nan 4.420 nan 0.000 0.265 248 P C -0.230 177.072 177.300 0.002 0.000 1.187 248 P CA 0.430 63.542 63.100 0.021 0.000 0.766 248 P CB 0.187 31.893 31.700 0.010 0.000 0.820 249 I N 0.000 120.541 120.570 -0.049 0.000 2.984 249 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 249 I CA 0.000 61.248 61.300 -0.086 0.000 1.566 249 I CB 0.000 37.888 38.000 -0.187 0.000 1.214 249 I HN 0.000 nan 8.210 nan 0.000 0.494