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 1o8b_1_A DATA FIRST_RESID 23 DATA SEQUENCE IVGVGTGSTX XXXXXXXXXX XXXXEGAVSS SDAXXXXXXX XXXXXFDLNE DATA SEQUENCE VDSLGIYVDG ADEINGHXQX IKGGGXALTR EKIIASVAEK FICIADASKQ DATA SEQUENCE VDILGKFPLP VEVIPXARSA VARQLVKLGG RPEYRQGVVT DNGNVILDVH DATA SEQUENCE GXEILDPIAX ENAINAIPGV VTVGLFANRG ADVALIGTPD GVKTIV 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 23 I HA 0.000 nan 4.170 nan 0.000 0.288 23 I C 0.000 176.137 176.117 0.034 0.000 1.063 23 I CA 0.000 61.317 61.300 0.028 0.000 1.566 23 I CB 0.000 37.944 38.000 -0.093 0.000 1.214 24 V N 5.122 125.072 119.914 0.061 0.000 2.483 24 V HA 0.813 4.961 4.120 0.046 0.000 0.295 24 V C 0.535 176.674 176.094 0.074 0.000 1.035 24 V CA 0.007 62.334 62.300 0.046 0.000 0.896 24 V CB 1.894 33.731 31.823 0.023 0.000 0.986 24 V HN 0.798 nan 8.190 nan 0.000 0.447 25 G N 5.473 114.333 108.800 0.101 0.000 2.349 25 G HA2 0.505 4.493 3.960 0.046 0.000 0.281 25 G HA3 0.505 4.493 3.960 0.046 0.000 0.281 25 G C -0.844 174.131 174.900 0.124 0.000 1.182 25 G CA -0.174 45.063 45.100 0.229 0.000 0.899 25 G HN 0.822 nan 8.290 nan 0.000 0.455 26 V N 2.788 122.771 119.914 0.115 0.000 2.487 26 V HA 0.658 4.806 4.120 0.046 0.000 0.298 26 V C 1.071 177.132 176.094 -0.054 0.000 1.028 26 V CA -0.301 61.963 62.300 -0.060 0.000 0.860 26 V CB 1.259 33.075 31.823 -0.011 0.000 0.991 26 V HN 0.915 nan 8.190 nan 0.000 0.427 27 G N 3.434 112.051 108.800 -0.305 0.000 2.516 27 G HA2 0.556 4.544 3.960 0.046 0.000 0.276 27 G HA3 0.556 4.544 3.960 0.046 0.000 0.276 27 G C -0.208 174.663 174.900 -0.048 0.000 1.390 27 G CA -0.068 44.918 45.100 -0.191 0.000 1.050 27 G HN 0.636 nan 8.290 nan 0.000 0.519 28 T N -1.709 112.833 114.554 -0.021 0.000 2.883 28 T HA 0.718 5.096 4.350 0.046 0.000 0.296 28 T C 0.083 174.773 174.700 -0.016 0.000 1.117 28 T CA 0.674 62.774 62.100 0.000 0.000 1.006 28 T CB 1.645 70.536 68.868 0.038 0.000 1.191 28 T HN 2.060 nan 8.240 nan 0.000 0.508 29 G N 0.882 109.676 108.800 -0.010 0.000 2.541 29 G HA2 -0.025 3.963 3.960 0.046 0.000 0.686 29 G HA3 -0.025 3.963 3.960 0.046 0.000 0.686 29 G C 0.842 175.729 174.900 -0.022 0.000 1.286 29 G CA 0.403 45.494 45.100 -0.015 0.000 0.894 29 G HN 1.294 nan 8.290 nan 0.000 0.575 30 S N -1.285 114.404 115.700 -0.019 0.000 2.399 30 S HA 0.033 4.531 4.470 0.046 0.000 0.231 30 S C 1.499 176.082 174.600 -0.028 0.000 1.022 30 S CA 2.288 60.477 58.200 -0.019 0.000 0.983 30 S CB -0.435 62.758 63.200 -0.013 0.000 0.803 30 S HN 1.319 nan 8.310 nan 0.000 0.480 48 G N 0.359 109.288 108.800 0.216 0.000 2.398 48 G HA2 0.560 4.548 3.960 0.046 0.000 0.251 48 G HA3 0.560 4.548 3.960 0.046 0.000 0.251 48 G C -1.485 173.545 174.900 0.217 0.000 1.277 48 G CA -0.128 45.092 45.100 0.200 0.000 0.927 48 G HN 0.784 nan 8.290 nan 0.000 0.477 49 A N -1.789 121.170 122.820 0.233 0.000 2.583 49 A HA 0.884 5.232 4.320 0.046 0.000 0.289 49 A C -1.495 176.226 177.584 0.228 0.000 1.151 49 A CA -0.342 51.805 52.037 0.183 0.000 0.695 49 A CB 1.648 20.705 19.000 0.094 0.000 1.290 49 A HN 1.730 nan 8.150 nan 0.000 0.419 50 V N 0.931 120.945 119.914 0.166 0.000 2.495 50 V HA 0.680 4.828 4.120 0.046 0.000 0.298 50 V C 0.158 176.330 176.094 0.129 0.000 1.031 50 V CA -0.350 62.039 62.300 0.148 0.000 0.871 50 V CB 1.611 33.505 31.823 0.118 0.000 0.988 50 V HN 0.978 nan 8.190 nan 0.000 0.432 51 S N 2.446 118.210 115.700 0.106 0.000 2.472 51 S HA 0.373 4.871 4.470 0.046 0.000 0.303 51 S C 1.025 175.690 174.600 0.109 0.000 1.099 51 S CA 0.061 58.321 58.200 0.099 0.000 1.077 51 S CB 1.773 65.010 63.200 0.061 0.000 1.031 51 S HN 0.974 nan 8.310 nan 0.000 0.487 52 S N 2.452 118.238 115.700 0.143 0.000 2.593 52 S HA 0.258 4.756 4.470 0.046 0.000 0.217 52 S C 0.395 175.052 174.600 0.095 0.000 0.966 52 S CA 0.188 58.474 58.200 0.143 0.000 0.914 52 S CB -0.565 62.781 63.200 0.243 0.000 0.776 52 S HN 1.112 nan 8.310 nan 0.000 0.523 53 S N -0.480 115.262 115.700 0.070 0.000 2.547 53 S HA 0.454 4.951 4.470 0.046 0.000 0.270 53 S C -0.635 173.987 174.600 0.037 0.000 1.150 53 S CA -0.717 57.514 58.200 0.051 0.000 0.850 53 S CB 1.097 64.325 63.200 0.047 0.000 1.118 53 S HN -0.076 nan 8.310 nan 0.000 0.461 54 D N 1.444 121.862 120.400 0.030 0.000 2.178 54 D HA 0.117 4.785 4.640 0.046 0.000 0.201 54 D C 1.401 177.710 176.300 0.016 0.000 0.980 54 D CA 1.624 55.636 54.000 0.021 0.000 0.842 54 D CB -0.691 40.120 40.800 0.018 0.000 0.948 54 D HN 0.845 nan 8.370 nan 0.000 0.472 69 D N 2.029 122.547 120.400 0.196 0.000 2.341 69 D HA 0.169 4.837 4.640 0.046 0.000 0.245 69 D C 1.047 177.419 176.300 0.119 0.000 1.106 69 D CA -0.241 53.830 54.000 0.119 0.000 0.905 69 D CB 1.447 42.295 40.800 0.080 0.000 1.202 69 D HN 0.487 nan 8.370 nan 0.000 0.426 70 L N 2.877 124.143 121.223 0.071 0.000 2.079 70 L HA -0.183 4.185 4.340 0.046 0.000 0.210 70 L C 1.552 178.436 176.870 0.024 0.000 1.081 70 L CA 1.626 56.490 54.840 0.040 0.000 0.752 70 L CB -0.474 41.593 42.059 0.013 0.000 0.896 70 L HN 0.319 nan 8.230 nan 0.000 0.433 71 N N 0.023 118.740 118.700 0.028 0.000 2.443 71 N HA -0.165 4.602 4.740 0.046 0.000 0.184 71 N C 1.436 176.958 175.510 0.020 0.000 1.037 71 N CA 0.981 54.042 53.050 0.018 0.000 0.896 71 N CB -0.061 38.438 38.487 0.019 0.000 0.959 71 N HN 0.603 nan 8.380 nan 0.000 0.442 72 E N 0.068 120.293 120.200 0.041 0.000 2.435 72 E HA -0.008 4.370 4.350 0.046 0.000 0.195 72 E C 0.512 177.084 176.600 -0.045 0.000 1.029 72 E CA 0.098 56.521 56.400 0.038 0.000 0.865 72 E CB 0.485 30.273 29.700 0.146 0.000 0.833 72 E HN 0.174 nan 8.360 nan 0.000 0.510 73 V N -0.637 119.240 119.914 -0.062 0.000 2.919 73 V HA 0.285 4.433 4.120 0.046 0.000 0.316 73 V C -0.098 175.956 176.094 -0.067 0.000 1.077 73 V CA -0.778 61.454 62.300 -0.112 0.000 0.977 73 V CB 1.890 33.621 31.823 -0.154 0.000 1.039 73 V HN -0.031 nan 8.190 nan 0.000 0.441 74 D N 0.275 120.634 120.400 -0.068 0.000 2.433 74 D HA 0.347 5.014 4.640 0.046 0.000 0.211 74 D C 0.382 176.658 176.300 -0.041 0.000 1.114 74 D CA 0.448 54.420 54.000 -0.045 0.000 0.837 74 D CB 0.698 41.475 40.800 -0.038 0.000 0.984 74 D HN 0.763 nan 8.370 nan 0.000 0.505 75 S N -0.838 114.832 115.700 -0.050 0.000 2.552 75 S HA 0.604 5.102 4.470 0.046 0.000 0.272 75 S C -2.218 172.357 174.600 -0.041 0.000 1.150 75 S CA -0.890 57.288 58.200 -0.037 0.000 0.849 75 S CB 0.601 63.783 63.200 -0.030 0.000 1.113 75 S HN 0.140 nan 8.310 nan 0.000 0.458 76 L N 3.022 124.234 121.223 -0.019 0.000 2.386 76 L HA 0.547 4.914 4.340 0.046 0.000 0.271 76 L C 1.562 178.438 176.870 0.010 0.000 0.993 76 L CA -0.745 54.091 54.840 -0.006 0.000 0.819 76 L CB 1.917 43.984 42.059 0.015 0.000 1.294 76 L HN 0.931 nan 8.230 nan 0.000 0.414 77 G N 4.032 112.837 108.800 0.008 0.000 2.433 77 G HA2 -0.047 3.941 3.960 0.046 0.000 0.216 77 G HA3 -0.047 3.941 3.960 0.046 0.000 0.216 77 G C 0.520 175.439 174.900 0.032 0.000 1.186 77 G CA 0.935 46.044 45.100 0.015 0.000 0.779 77 G HN 0.596 nan 8.290 nan 0.000 0.543 78 I N -5.215 115.376 120.570 0.035 0.000 3.074 78 I HA 0.741 4.939 4.170 0.046 0.000 0.310 78 I C -1.818 174.341 176.117 0.069 0.000 1.153 78 I CA -1.640 59.685 61.300 0.041 0.000 0.993 78 I CB 2.561 40.563 38.000 0.004 0.000 1.237 78 I HN -0.013 nan 8.210 nan 0.000 0.443 79 Y N 3.474 123.687 120.300 -0.144 0.000 2.329 79 Y HA 0.692 5.143 4.550 -0.165 0.000 0.328 79 Y C -1.628 174.022 175.900 -0.417 0.000 0.992 79 Y CA -0.942 57.005 58.100 -0.256 0.000 1.151 79 Y CB 1.740 40.026 38.460 -0.289 0.000 1.150 79 Y HN 0.434 nan 8.280 nan 0.000 0.450 80 V N 6.777 126.238 119.914 -0.755 0.000 2.347 80 V HA 0.478 4.625 4.120 0.046 0.000 0.280 80 V C -0.741 174.862 176.094 -0.819 0.000 1.021 80 V CA -0.265 61.660 62.300 -0.626 0.000 0.847 80 V CB 1.165 32.797 31.823 -0.318 0.000 0.990 80 V HN 0.805 nan 8.190 nan 0.000 0.444 81 D N 2.606 122.579 120.400 -0.711 0.000 2.639 81 D HA 0.609 5.277 4.640 0.046 0.000 0.271 81 D C 0.173 176.368 176.300 -0.175 0.000 1.254 81 D CA 0.080 53.780 54.000 -0.499 0.000 0.810 81 D CB 2.413 42.806 40.800 -0.678 0.000 1.351 81 D HN 0.595 nan 8.370 nan 0.000 0.427 82 G N -0.619 108.116 108.800 -0.108 0.000 2.525 82 G HA2 0.747 4.735 3.960 0.046 0.000 0.287 82 G HA3 0.747 4.735 3.960 0.046 0.000 0.287 82 G C -0.950 173.915 174.900 -0.058 0.000 1.350 82 G CA 0.110 45.171 45.100 -0.065 0.000 1.039 82 G HN 0.661 nan 8.290 nan 0.000 0.513 83 A N -1.756 120.996 122.820 -0.114 0.000 2.612 83 A HA 0.599 4.947 4.320 0.046 0.000 0.293 83 A C 0.138 177.565 177.584 -0.262 0.000 1.075 83 A CA -0.356 51.565 52.037 -0.193 0.000 0.680 83 A CB 1.061 19.945 19.000 -0.192 0.000 1.279 83 A HN 0.407 nan 8.150 nan 0.000 0.411 84 D N 0.297 120.459 120.400 -0.397 0.000 2.183 84 D HA 0.075 4.743 4.640 0.046 0.000 0.205 84 D C 0.056 176.070 176.300 -0.476 0.000 0.962 84 D CA 1.390 54.982 54.000 -0.680 0.000 0.849 84 D CB 0.510 40.494 40.800 -1.360 0.000 0.978 84 D HN 0.659 nan 8.370 nan 0.000 0.488 85 E N -0.345 119.673 120.200 -0.303 0.000 2.390 85 E HA 0.567 4.945 4.350 0.046 0.000 0.277 85 E C -1.079 175.445 176.600 -0.127 0.000 0.939 85 E CA -0.554 55.749 56.400 -0.162 0.000 0.769 85 E CB 3.246 32.895 29.700 -0.085 0.000 1.251 85 E HN -0.091 nan 8.360 nan 0.000 0.450 86 I N 2.485 123.003 120.570 -0.088 0.000 2.607 86 I HA 0.326 4.524 4.170 0.046 0.000 0.290 86 I C -1.313 174.776 176.117 -0.047 0.000 1.129 86 I CA -0.608 60.647 61.300 -0.075 0.000 1.042 86 I CB 1.396 39.347 38.000 -0.081 0.000 1.242 86 I HN 0.618 nan 8.210 nan 0.000 0.421 87 N N 4.716 123.398 118.700 -0.030 0.000 2.604 87 N HA 0.399 5.166 4.740 0.046 0.000 0.297 87 N C 0.835 176.311 175.510 -0.056 0.000 1.266 87 N CA -0.119 52.917 53.050 -0.024 0.000 0.961 87 N CB 0.593 39.092 38.487 0.021 0.000 1.166 87 N HN 0.575 nan 8.380 nan 0.000 0.601 88 G N -2.046 106.680 108.800 -0.122 0.000 2.509 88 G HA2 -0.107 3.881 3.960 0.046 0.000 0.218 88 G HA3 -0.107 3.881 3.960 0.046 0.000 0.218 88 G C 0.410 175.140 174.900 -0.285 0.000 1.124 88 G CA 0.659 45.624 45.100 -0.224 0.000 0.776 88 G HN 0.583 nan 8.290 nan 0.000 0.547 94 K N 2.397 122.727 120.400 -0.116 0.000 2.466 94 K HA 0.793 5.141 4.320 0.046 0.000 0.260 94 K C 0.364 176.984 176.600 0.034 0.000 1.011 94 K CA -0.249 55.936 56.287 -0.170 0.000 0.871 94 K CB 2.295 34.523 32.500 -0.453 0.000 1.404 94 K HN 0.882 nan 8.250 nan 0.000 0.450 95 G N -0.246 108.582 108.800 0.046 0.000 2.184 95 G HA2 -0.211 3.777 3.960 0.046 0.000 0.206 95 G HA3 -0.211 3.777 3.960 0.046 0.000 0.206 95 G C 0.848 175.838 174.900 0.148 0.000 0.995 95 G CA 0.186 45.359 45.100 0.121 0.000 0.651 95 G HN 0.784 nan 8.290 nan 0.000 0.511 96 G N 0.482 109.394 108.800 0.186 0.000 2.462 96 G HA2 0.336 4.323 3.960 0.046 0.000 0.220 96 G HA3 0.336 4.323 3.960 0.046 0.000 0.220 96 G C 1.124 176.134 174.900 0.183 0.000 1.121 96 G CA 1.528 46.824 45.100 0.326 0.000 0.758 96 G HN 1.433 nan 8.290 nan 0.000 0.559 100 L N 0.644 121.945 121.223 0.130 0.000 1.991 100 L HA -0.156 4.212 4.340 0.046 0.000 0.221 100 L C 2.221 179.195 176.870 0.174 0.000 1.079 100 L CA 3.745 58.689 54.840 0.174 0.000 0.778 100 L CB -1.215 40.934 42.059 0.151 0.000 0.893 100 L HN 0.805 nan 8.230 nan 0.000 0.437 101 T N -0.717 113.902 114.554 0.110 0.000 2.737 101 T HA -0.199 4.179 4.350 0.046 0.000 0.265 101 T C 2.000 176.735 174.700 0.060 0.000 1.038 101 T CA 1.593 63.735 62.100 0.070 0.000 1.144 101 T CB -0.240 68.656 68.868 0.046 0.000 0.866 101 T HN 0.340 nan 8.240 nan 0.000 0.434 102 R N 0.961 121.501 120.500 0.067 0.000 2.091 102 R HA -0.118 4.250 4.340 0.046 0.000 0.238 102 R C 2.317 178.647 176.300 0.050 0.000 1.136 102 R CA 1.704 57.834 56.100 0.050 0.000 0.959 102 R CB -0.093 30.244 30.300 0.062 0.000 0.856 102 R HN 0.495 nan 8.270 nan 0.000 0.437 103 E N -0.074 120.206 120.200 0.134 0.000 2.077 103 E HA -0.231 4.146 4.350 0.046 0.000 0.193 103 E C 1.944 178.664 176.600 0.199 0.000 0.989 103 E CA 1.361 57.885 56.400 0.207 0.000 0.800 103 E CB -0.015 29.902 29.700 0.362 0.000 0.746 103 E HN 0.258 nan 8.360 nan 0.000 0.452 104 K N 0.662 121.198 120.400 0.226 0.000 2.103 104 K HA -0.087 4.261 4.320 0.046 0.000 0.204 104 K C 2.053 178.579 176.600 -0.122 0.000 1.052 104 K CA 0.701 56.956 56.287 -0.054 0.000 0.945 104 K CB 0.045 32.352 32.500 -0.322 0.000 0.722 104 K HN 0.047 nan 8.250 nan 0.000 0.443 105 I N 0.872 121.393 120.570 -0.081 0.000 2.179 105 I HA -0.298 3.899 4.170 0.046 0.000 0.242 105 I C 2.104 178.143 176.117 -0.129 0.000 1.088 105 I CA 1.245 62.491 61.300 -0.090 0.000 1.357 105 I CB -0.193 37.775 38.000 -0.054 0.000 1.051 105 I HN 0.144 nan 8.210 nan 0.000 0.409 106 I N 0.780 121.231 120.570 -0.198 0.000 2.226 106 I HA -0.278 3.919 4.170 0.046 0.000 0.245 106 I C 2.753 178.631 176.117 -0.399 0.000 1.100 106 I CA 1.312 62.426 61.300 -0.310 0.000 1.374 106 I CB -0.496 37.245 38.000 -0.431 0.000 1.057 106 I HN 0.179 nan 8.210 nan 0.000 0.413 107 A N 0.638 123.186 122.820 -0.454 0.000 2.019 107 A HA -0.225 4.122 4.320 0.046 0.000 0.219 107 A C 2.463 180.053 177.584 0.010 0.000 1.164 107 A CA 2.066 54.026 52.037 -0.129 0.000 0.644 107 A CB -0.765 18.465 19.000 0.384 0.000 0.805 107 A HN 0.545 nan 8.150 nan 0.000 0.449 108 S N -0.809 114.857 115.700 -0.057 0.000 2.453 108 S HA -0.036 4.462 4.470 0.046 0.000 0.231 108 S C 1.494 176.077 174.600 -0.028 0.000 1.005 108 S CA 1.281 59.456 58.200 -0.041 0.000 0.949 108 S CB -0.365 62.792 63.200 -0.072 0.000 0.774 108 S HN 0.247 nan 8.310 nan 0.000 0.510 109 V N 1.288 121.175 119.914 -0.044 0.000 3.174 109 V HA 0.370 4.518 4.120 0.046 0.000 0.254 109 V C 1.512 177.602 176.094 -0.007 0.000 1.120 109 V CA 0.524 62.806 62.300 -0.030 0.000 1.114 109 V CB -0.918 30.879 31.823 -0.044 0.000 0.756 109 V HN 0.672 nan 8.190 nan 0.000 0.467 110 A N 0.253 123.078 122.820 0.009 0.000 2.388 110 A HA 0.285 4.633 4.320 0.046 0.000 0.257 110 A C 1.272 178.898 177.584 0.070 0.000 1.095 110 A CA -0.238 51.829 52.037 0.050 0.000 0.791 110 A CB 0.339 19.398 19.000 0.099 0.000 1.029 110 A HN 0.295 nan 8.150 nan 0.000 0.489 111 E N 0.891 121.126 120.200 0.058 0.000 2.072 111 E HA -0.061 4.317 4.350 0.046 0.000 0.191 111 E C -0.103 176.550 176.600 0.088 0.000 0.985 111 E CA 1.091 57.526 56.400 0.058 0.000 0.801 111 E CB 0.074 29.797 29.700 0.038 0.000 0.750 111 E HN 0.457 nan 8.360 nan 0.000 0.452 112 K N 0.425 120.886 120.400 0.102 0.000 2.426 112 K HA 0.256 4.603 4.320 0.046 0.000 0.254 112 K C -0.924 175.788 176.600 0.186 0.000 0.936 112 K CA -0.812 55.554 56.287 0.133 0.000 0.801 112 K CB 1.284 33.837 32.500 0.089 0.000 1.139 112 K HN -0.103 nan 8.250 nan 0.000 0.424 113 F N 4.509 124.523 119.950 0.106 0.000 2.391 113 F HA 0.366 4.708 4.527 -0.309 0.000 0.359 113 F C -0.270 175.570 175.800 0.066 0.000 1.122 113 F CA -1.229 56.857 58.000 0.143 0.000 1.120 113 F CB 0.520 39.629 39.000 0.182 0.000 1.142 113 F HN 0.274 nan 8.300 nan 0.000 0.483 114 I N 7.130 127.746 120.570 0.076 0.000 2.330 114 I HA 0.111 4.309 4.170 0.046 0.000 0.286 114 I C -0.043 176.124 176.117 0.085 0.000 1.025 114 I CA -0.650 60.701 61.300 0.085 0.000 1.197 114 I CB 0.423 38.405 38.000 -0.030 0.000 1.358 114 I HN 0.568 nan 8.210 nan 0.000 0.467 115 C N 8.995 128.457 119.300 0.270 0.000 2.499 115 C HA 0.586 5.074 4.460 0.046 0.000 0.386 115 C C 0.489 175.512 174.990 0.055 0.000 1.293 115 C CA -0.486 58.670 59.018 0.230 0.000 1.884 115 C CB -1.084 26.782 27.740 0.210 0.000 2.509 115 C HN 0.652 nan 8.230 nan 0.000 0.566 116 I N 4.884 125.453 120.570 -0.001 0.000 2.389 116 I HA 0.862 5.060 4.170 0.046 0.000 0.288 116 I C -0.173 175.921 176.117 -0.038 0.000 0.999 116 I CA -0.294 60.987 61.300 -0.032 0.000 1.129 116 I CB 1.307 39.269 38.000 -0.063 0.000 1.288 116 I HN 0.802 nan 8.210 nan 0.000 0.444 117 A N 3.827 126.626 122.820 -0.034 0.000 2.604 117 A HA 0.588 4.936 4.320 0.046 0.000 0.295 117 A C -1.318 176.245 177.584 -0.035 0.000 1.067 117 A CA -0.762 51.250 52.037 -0.042 0.000 0.683 117 A CB 1.343 20.314 19.000 -0.049 0.000 1.281 117 A HN 0.936 nan 8.150 nan 0.000 0.407 118 D N 0.678 121.057 120.400 -0.035 0.000 2.377 118 D HA 0.492 5.160 4.640 0.046 0.000 0.245 118 D C 1.174 177.457 176.300 -0.027 0.000 1.196 118 D CA 0.103 54.087 54.000 -0.027 0.000 0.962 118 D CB 1.037 41.823 40.800 -0.023 0.000 1.127 118 D HN 0.688 nan 8.370 nan 0.000 0.471 119 A N 0.499 123.306 122.820 -0.021 0.000 2.070 119 A HA -0.147 4.201 4.320 0.046 0.000 0.220 119 A C 2.071 179.642 177.584 -0.020 0.000 1.159 119 A CA 1.556 53.581 52.037 -0.020 0.000 0.656 119 A CB -1.230 17.761 19.000 -0.015 0.000 0.800 119 A HN 0.636 nan 8.150 nan 0.000 0.453 120 S N -0.327 115.362 115.700 -0.019 0.000 2.469 120 S HA -0.120 4.378 4.470 0.046 0.000 0.238 120 S C 1.480 176.067 174.600 -0.023 0.000 0.998 120 S CA 1.253 59.445 58.200 -0.014 0.000 0.957 120 S CB -0.170 63.026 63.200 -0.007 0.000 0.764 120 S HN 0.438 nan 8.310 nan 0.000 0.514 121 K N 1.322 121.698 120.400 -0.040 0.000 2.418 121 K HA 0.215 4.563 4.320 0.046 0.000 0.195 121 K C 0.514 177.082 176.600 -0.053 0.000 1.035 121 K CA 0.289 56.538 56.287 -0.063 0.000 1.003 121 K CB -0.277 32.171 32.500 -0.087 0.000 0.793 121 K HN 0.638 nan 8.250 nan 0.000 0.494 122 Q N 1.211 120.989 119.800 -0.037 0.000 2.296 122 Q HA 0.246 4.614 4.340 0.046 0.000 0.262 122 Q C -0.092 175.894 176.000 -0.023 0.000 0.981 122 Q CA -0.383 55.400 55.803 -0.033 0.000 0.905 122 Q CB 1.304 30.023 28.738 -0.030 0.000 1.186 122 Q HN -0.018 nan 8.270 nan 0.000 0.399 123 V N -0.922 118.979 119.914 -0.022 0.000 3.078 123 V HA 0.371 4.519 4.120 0.046 0.000 0.311 123 V C -0.326 175.760 176.094 -0.013 0.000 1.138 123 V CA -0.797 61.497 62.300 -0.009 0.000 1.007 123 V CB 2.265 34.091 31.823 0.004 0.000 1.045 123 V HN 0.614 nan 8.190 nan 0.000 0.432 124 D N 0.984 121.381 120.400 -0.005 0.000 2.201 124 D HA 0.283 4.951 4.640 0.046 0.000 0.209 124 D C 0.460 176.770 176.300 0.016 0.000 0.961 124 D CA 1.650 55.647 54.000 -0.006 0.000 0.861 124 D CB 0.467 41.265 40.800 -0.003 0.000 0.997 124 D HN 0.587 nan 8.370 nan 0.000 0.486 125 I N 1.586 122.171 120.570 0.025 0.000 2.466 125 I HA 0.185 4.383 4.170 0.046 0.000 0.289 125 I C -0.171 175.969 176.117 0.038 0.000 1.026 125 I CA -0.681 60.641 61.300 0.038 0.000 1.078 125 I CB 2.588 40.609 38.000 0.035 0.000 1.249 125 I HN -0.284 nan 8.210 nan 0.000 0.429 126 L N 5.360 126.609 121.223 0.043 0.000 2.461 126 L HA 0.395 4.763 4.340 0.046 0.000 0.272 126 L C 1.220 178.120 176.870 0.051 0.000 1.197 126 L CA 0.564 55.431 54.840 0.044 0.000 0.836 126 L CB 0.572 42.658 42.059 0.045 0.000 1.105 126 L HN 1.027 nan 8.230 nan 0.000 0.477 127 G N 1.290 110.129 108.800 0.066 0.000 2.551 127 G HA2 -0.204 3.784 3.960 0.046 0.000 0.186 127 G HA3 -0.204 3.784 3.960 0.046 0.000 0.186 127 G C 0.962 175.894 174.900 0.055 0.000 1.002 127 G CA 0.170 45.307 45.100 0.061 0.000 0.723 127 G HN 0.626 nan 8.290 nan 0.000 0.481 128 K N -0.302 120.138 120.400 0.066 0.000 2.032 128 K HA 0.045 4.393 4.320 0.046 0.000 0.209 128 K C 0.780 177.409 176.600 0.048 0.000 1.048 128 K CA 0.636 56.957 56.287 0.056 0.000 0.927 128 K CB -0.137 32.401 32.500 0.064 0.000 0.712 128 K HN 0.249 nan 8.250 nan 0.000 0.441 129 F N 2.656 122.580 119.950 -0.044 0.000 2.467 129 F HA 0.194 4.764 4.527 0.072 0.000 0.362 129 F C -2.203 173.529 175.800 -0.113 0.000 1.090 129 F CA -2.729 55.230 58.000 -0.069 0.000 1.202 129 F CB 0.658 39.630 39.000 -0.048 0.000 1.113 129 F HN 0.009 nan 8.300 nan 0.000 0.541 130 P HA 0.002 nan 4.420 nan 0.000 0.267 130 P C -0.886 176.353 177.300 -0.102 0.000 1.205 130 P CA -0.180 62.649 63.100 -0.451 0.000 0.765 130 P CB 0.603 31.746 31.700 -0.928 0.000 0.828 131 L N 7.152 128.367 121.223 -0.013 0.000 2.369 131 L HA 0.343 4.711 4.340 0.046 0.000 0.279 131 L C -2.437 174.479 176.870 0.077 0.000 1.108 131 L CA -1.983 52.906 54.840 0.083 0.000 0.852 131 L CB -0.106 41.995 42.059 0.069 0.000 1.169 131 L HN 0.249 nan 8.230 nan 0.000 0.452 132 P HA 0.231 nan 4.420 nan 0.000 0.276 132 P C -1.362 175.998 177.300 0.100 0.000 1.230 132 P CA -0.166 63.000 63.100 0.110 0.000 0.776 132 P CB 1.163 32.947 31.700 0.141 0.000 0.888 133 V N 2.878 122.844 119.914 0.086 0.000 2.525 133 V HA 0.279 4.427 4.120 0.046 0.000 0.299 133 V C 0.071 176.208 176.094 0.072 0.000 1.034 133 V CA -0.689 61.654 62.300 0.072 0.000 0.863 133 V CB 1.560 33.418 31.823 0.058 0.000 0.999 133 V HN 0.497 nan 8.190 nan 0.000 0.423 134 E N 3.889 124.129 120.200 0.066 0.000 2.259 134 E HA 0.614 4.992 4.350 0.046 0.000 0.281 134 E C -1.416 175.211 176.600 0.046 0.000 1.027 134 E CA -0.295 56.143 56.400 0.063 0.000 0.838 134 E CB 1.603 31.340 29.700 0.061 0.000 1.066 134 E HN 0.493 nan 8.360 nan 0.000 0.401 135 V N 5.436 125.377 119.914 0.046 0.000 2.789 135 V HA 0.257 4.405 4.120 0.046 0.000 0.311 135 V C -0.077 176.030 176.094 0.023 0.000 1.073 135 V CA -1.047 61.270 62.300 0.027 0.000 0.921 135 V CB 1.829 33.661 31.823 0.016 0.000 1.009 135 V HN 0.719 nan 8.190 nan 0.000 0.426 136 I N 5.177 125.754 120.570 0.012 0.000 2.668 136 I HA 0.121 4.318 4.170 0.046 0.000 0.285 136 I C -1.737 174.380 176.117 0.000 0.000 1.168 136 I CA -1.352 59.954 61.300 0.009 0.000 1.424 136 I CB 0.273 38.275 38.000 0.003 0.000 1.377 136 I HN 0.426 nan 8.210 nan 0.000 0.560 140 R N 1.498 121.953 120.500 -0.074 0.000 2.094 140 R HA -0.189 4.179 4.340 0.046 0.000 0.239 140 R C 2.289 178.531 176.300 -0.098 0.000 1.137 140 R CA 2.821 58.854 56.100 -0.113 0.000 0.943 140 R CB -0.238 29.929 30.300 -0.222 0.000 0.850 140 R HN 0.641 nan 8.270 nan 0.000 0.433 141 S N -0.144 115.501 115.700 -0.091 0.000 2.402 141 S HA -0.027 4.471 4.470 0.046 0.000 0.229 141 S C 2.168 176.743 174.600 -0.043 0.000 1.021 141 S CA 0.791 58.951 58.200 -0.068 0.000 0.974 141 S CB -0.199 62.964 63.200 -0.061 0.000 0.800 141 S HN 0.489 nan 8.310 nan 0.000 0.484 142 A N 1.583 124.381 122.820 -0.036 0.000 1.902 142 A HA 0.083 4.431 4.320 0.046 0.000 0.217 142 A C 2.416 179.989 177.584 -0.019 0.000 1.181 142 A CA 1.646 53.669 52.037 -0.024 0.000 0.623 142 A CB -1.112 17.875 19.000 -0.020 0.000 0.818 142 A HN 0.456 nan 8.150 nan 0.000 0.443 143 V N -0.116 119.785 119.914 -0.021 0.000 2.358 143 V HA -0.217 3.931 4.120 0.046 0.000 0.246 143 V C 3.050 179.139 176.094 -0.008 0.000 1.047 143 V CA 1.790 64.083 62.300 -0.012 0.000 1.035 143 V CB -1.246 30.571 31.823 -0.009 0.000 0.658 143 V HN 0.611 nan 8.190 nan 0.000 0.452 144 A N 0.104 122.914 122.820 -0.017 0.000 1.908 144 A HA -0.260 4.088 4.320 0.046 0.000 0.218 144 A C 2.376 179.958 177.584 -0.004 0.000 1.181 144 A CA 1.983 54.015 52.037 -0.009 0.000 0.627 144 A CB -0.533 18.453 19.000 -0.022 0.000 0.818 144 A HN 0.508 nan 8.150 nan 0.000 0.445 145 R N -1.256 119.238 120.500 -0.010 0.000 2.105 145 R HA -0.191 4.177 4.340 0.046 0.000 0.239 145 R C 2.475 178.774 176.300 -0.001 0.000 1.135 145 R CA 1.713 57.810 56.100 -0.006 0.000 0.967 145 R CB -0.236 30.058 30.300 -0.009 0.000 0.861 145 R HN 0.654 nan 8.270 nan 0.000 0.442 146 Q N 0.986 120.785 119.800 -0.001 0.000 2.123 146 Q HA -0.032 4.335 4.340 0.046 0.000 0.199 146 Q C 1.908 177.912 176.000 0.007 0.000 0.966 146 Q CA 1.258 57.062 55.803 0.002 0.000 0.845 146 Q CB -0.086 28.652 28.738 0.000 0.000 0.907 146 Q HN 0.316 nan 8.270 nan 0.000 0.439 147 L N -0.772 120.457 121.223 0.010 0.000 2.131 147 L HA -0.150 4.218 4.340 0.046 0.000 0.210 147 L C 2.202 179.084 176.870 0.019 0.000 1.092 147 L CA 0.711 55.562 54.840 0.017 0.000 0.759 147 L CB -0.450 41.623 42.059 0.025 0.000 0.903 147 L HN 0.107 nan 8.230 nan 0.000 0.435 148 V N -0.059 119.864 119.914 0.014 0.000 2.343 148 V HA -0.294 3.853 4.120 0.046 0.000 0.247 148 V C 2.457 178.557 176.094 0.011 0.000 1.051 148 V CA 1.748 64.056 62.300 0.013 0.000 1.036 148 V CB -0.508 31.320 31.823 0.008 0.000 0.654 148 V HN 0.427 nan 8.190 nan 0.000 0.451 149 K N -0.130 120.275 120.400 0.008 0.000 2.152 149 K HA -0.101 4.247 4.320 0.046 0.000 0.206 149 K C 1.825 178.430 176.600 0.008 0.000 1.048 149 K CA 1.233 57.524 56.287 0.006 0.000 0.933 149 K CB -0.264 32.239 32.500 0.004 0.000 0.721 149 K HN 0.389 nan 8.250 nan 0.000 0.447 150 L N -0.273 120.956 121.223 0.011 0.000 2.610 150 L HA 0.045 4.413 4.340 0.046 0.000 0.232 150 L C 1.065 177.944 176.870 0.016 0.000 1.149 150 L CA 0.431 55.278 54.840 0.012 0.000 0.872 150 L CB -0.025 42.042 42.059 0.014 0.000 0.992 150 L HN 0.468 nan 8.230 nan 0.000 0.447 151 G N -0.537 108.273 108.800 0.017 0.000 2.148 151 G HA2 -0.175 3.813 3.960 0.046 0.000 0.203 151 G HA3 -0.175 3.813 3.960 0.046 0.000 0.203 151 G C 0.355 175.271 174.900 0.027 0.000 0.993 151 G CA -0.306 44.806 45.100 0.020 0.000 0.661 151 G HN 0.507 nan 8.290 nan 0.000 0.518 152 G N -0.960 107.858 108.800 0.031 0.000 2.552 152 G HA2 0.665 4.653 3.960 0.046 0.000 0.324 152 G HA3 0.665 4.653 3.960 0.046 0.000 0.324 152 G C -0.317 174.611 174.900 0.046 0.000 1.217 152 G CA -0.611 44.516 45.100 0.045 0.000 0.989 152 G HN 0.502 nan 8.290 nan 0.000 0.490 153 R N 1.155 121.696 120.500 0.069 0.000 2.352 153 R HA 0.359 4.726 4.340 0.046 0.000 0.304 153 R C -2.577 173.778 176.300 0.091 0.000 1.104 153 R CA -1.660 54.474 56.100 0.056 0.000 0.991 153 R CB 1.717 32.036 30.300 0.031 0.000 1.140 153 R HN 0.290 nan 8.270 nan 0.000 0.540 154 P HA 0.109 nan 4.420 nan 0.000 0.276 154 P C -1.230 176.125 177.300 0.092 0.000 1.230 154 P CA -0.158 62.998 63.100 0.093 0.000 0.776 154 P CB 1.311 33.046 31.700 0.057 0.000 0.888 155 E N 2.515 122.800 120.200 0.142 0.000 2.244 155 E HA 0.201 4.578 4.350 0.046 0.000 0.260 155 E C -1.280 175.433 176.600 0.187 0.000 0.884 155 E CA -0.896 55.579 56.400 0.125 0.000 0.777 155 E CB 0.515 30.262 29.700 0.077 0.000 1.197 155 E HN 0.240 nan 8.360 nan 0.000 0.416 156 Y N 4.133 124.449 120.300 0.027 0.000 2.721 156 Y HA 0.047 4.623 4.550 0.044 0.000 0.329 156 Y C 0.061 175.977 175.900 0.028 0.000 1.211 156 Y CA -0.089 58.027 58.100 0.026 0.000 1.512 156 Y CB 0.441 38.910 38.460 0.015 0.000 1.249 156 Y HN 0.559 nan 8.280 nan 0.000 0.549 157 R N 6.645 127.193 120.500 0.080 0.000 2.351 157 R HA 0.073 4.441 4.340 0.046 0.000 0.321 157 R C -0.309 175.797 176.300 -0.324 0.000 1.182 157 R CA -0.148 55.907 56.100 -0.075 0.000 1.011 157 R CB -0.094 30.210 30.300 0.006 0.000 1.048 157 R HN 0.756 nan 8.270 nan 0.000 0.490 158 Q N 1.707 121.297 119.800 -0.350 0.000 2.300 158 Q HA 0.085 4.453 4.340 0.046 0.000 0.280 158 Q C 0.974 176.814 176.000 -0.267 0.000 1.033 158 Q CA 0.922 56.459 55.803 -0.444 0.000 0.903 158 Q CB 0.913 29.499 28.738 -0.253 0.000 1.195 158 Q HN 0.949 nan 8.270 nan 0.000 0.386 159 G N 1.326 109.970 108.800 -0.260 0.000 2.148 159 G HA2 -0.242 3.745 3.960 0.046 0.000 0.254 159 G HA3 -0.242 3.745 3.960 0.046 0.000 0.254 159 G C -0.088 174.762 174.900 -0.083 0.000 0.981 159 G CA 0.078 45.102 45.100 -0.126 0.000 0.670 159 G HN 0.451 nan 8.290 nan 0.000 0.528 160 V N -0.044 119.814 119.914 -0.094 0.000 2.604 160 V HA 0.787 4.935 4.120 0.046 0.000 0.305 160 V C 0.215 176.309 176.094 -0.000 0.000 1.043 160 V CA -0.825 61.454 62.300 -0.035 0.000 0.888 160 V CB 2.113 33.922 31.823 -0.024 0.000 0.995 160 V HN 0.283 nan 8.190 nan 0.000 0.429 161 V N 2.486 122.413 119.914 0.021 0.000 2.914 161 V HA 0.624 4.771 4.120 0.046 0.000 0.314 161 V C 0.347 176.466 176.094 0.042 0.000 1.084 161 V CA -0.504 61.822 62.300 0.043 0.000 0.963 161 V CB 2.588 34.435 31.823 0.041 0.000 1.025 161 V HN 1.035 nan 8.190 nan 0.000 0.432 162 T N -1.207 113.377 114.554 0.050 0.000 2.824 162 T HA 0.181 4.558 4.350 0.046 0.000 0.277 162 T C 0.954 175.678 174.700 0.040 0.000 0.975 162 T CA 0.171 62.300 62.100 0.048 0.000 0.966 162 T CB 0.815 69.715 68.868 0.053 0.000 1.054 162 T HN 0.805 nan 8.240 nan 0.000 0.533 163 D N 0.288 120.712 120.400 0.039 0.000 2.265 163 D HA -0.158 4.509 4.640 0.046 0.000 0.208 163 D C 1.093 177.411 176.300 0.030 0.000 0.977 163 D CA 0.903 54.923 54.000 0.033 0.000 0.871 163 D CB -0.559 40.261 40.800 0.033 0.000 0.925 163 D HN 0.545 nan 8.370 nan 0.000 0.485 164 N N 0.113 118.832 118.700 0.032 0.000 2.336 164 N HA 0.138 4.906 4.740 0.046 0.000 0.189 164 N C 1.258 176.785 175.510 0.029 0.000 1.113 164 N CA 0.809 53.876 53.050 0.028 0.000 0.858 164 N CB 0.755 39.259 38.487 0.028 0.000 0.970 164 N HN 0.469 nan 8.380 nan 0.000 0.471 165 G N 0.942 109.762 108.800 0.033 0.000 2.147 165 G HA2 -0.241 3.747 3.960 0.046 0.000 0.244 165 G HA3 -0.241 3.747 3.960 0.046 0.000 0.244 165 G C -0.009 174.916 174.900 0.042 0.000 1.005 165 G CA -0.189 44.932 45.100 0.035 0.000 0.713 165 G HN 0.288 nan 8.290 nan 0.000 0.515 166 N N -0.800 117.928 118.700 0.047 0.000 2.502 166 N HA 0.711 5.479 4.740 0.046 0.000 0.280 166 N C 0.637 176.196 175.510 0.081 0.000 1.223 166 N CA 0.191 53.274 53.050 0.055 0.000 0.966 166 N CB 1.903 40.418 38.487 0.047 0.000 1.203 166 N HN 0.710 nan 8.380 nan 0.000 0.565 167 V N -2.052 117.923 119.914 0.101 0.000 3.193 167 V HA 0.676 4.824 4.120 0.046 0.000 0.320 167 V C -0.016 176.164 176.094 0.144 0.000 1.112 167 V CA -0.757 61.643 62.300 0.166 0.000 1.026 167 V CB 1.132 33.128 31.823 0.288 0.000 1.128 167 V HN 0.446 nan 8.190 nan 0.000 0.452 168 I N 1.651 122.329 120.570 0.179 0.000 2.465 168 I HA 0.459 4.657 4.170 0.046 0.000 0.291 168 I C -0.826 175.404 176.117 0.188 0.000 1.014 168 I CA -0.512 60.875 61.300 0.144 0.000 1.093 168 I CB 1.929 39.995 38.000 0.110 0.000 1.267 168 I HN 0.447 nan 8.210 nan 0.000 0.431 169 L N 5.393 126.698 121.223 0.136 0.000 2.287 169 L HA 0.423 4.790 4.340 0.046 0.000 0.287 169 L C -0.719 176.215 176.870 0.106 0.000 1.022 169 L CA -0.634 54.285 54.840 0.131 0.000 0.814 169 L CB 1.144 43.255 42.059 0.086 0.000 1.217 169 L HN 0.483 nan 8.230 nan 0.000 0.420 170 D N 3.304 123.773 120.400 0.114 0.000 2.232 170 D HA 0.261 4.929 4.640 0.046 0.000 0.242 170 D C -0.438 175.922 176.300 0.100 0.000 1.093 170 D CA -0.181 53.857 54.000 0.062 0.000 0.845 170 D CB 2.813 43.622 40.800 0.014 0.000 1.124 170 D HN 0.071 nan 8.370 nan 0.000 0.467 171 V N 4.310 124.245 119.914 0.034 0.000 2.350 171 V HA 0.146 4.294 4.120 0.046 0.000 0.276 171 V C 0.443 176.545 176.094 0.014 0.000 1.028 171 V CA -0.608 61.737 62.300 0.074 0.000 0.860 171 V CB 0.843 32.700 31.823 0.057 0.000 0.990 171 V HN 0.447 nan 8.190 nan 0.000 0.453 172 H N 2.825 121.892 119.070 -0.006 0.000 2.483 172 H HA 0.639 5.226 4.556 0.052 0.000 0.338 172 H C 0.724 176.051 175.328 -0.001 0.000 1.152 172 H CA 0.488 56.526 56.048 -0.016 0.000 1.264 172 H CB 2.039 31.785 29.762 -0.026 0.000 1.510 172 H HN 0.966 nan 8.280 nan 0.000 0.530 176 I N 4.771 125.362 120.570 0.034 0.000 2.260 176 I HA 0.088 4.286 4.170 0.046 0.000 0.297 176 I C 1.384 177.521 176.117 0.032 0.000 1.143 176 I CA 0.051 61.370 61.300 0.032 0.000 1.271 176 I CB 0.183 38.205 38.000 0.037 0.000 1.461 176 I HN 0.514 nan 8.210 nan 0.000 0.530 177 L N 3.419 124.657 121.223 0.025 0.000 2.313 177 L HA 0.055 4.423 4.340 0.046 0.000 0.214 177 L C 0.644 177.522 176.870 0.012 0.000 1.119 177 L CA 0.874 55.729 54.840 0.025 0.000 0.809 177 L CB -0.143 41.928 42.059 0.019 0.000 0.933 177 L HN 0.578 nan 8.230 nan 0.000 0.449 178 D N -0.768 119.634 120.400 0.003 0.000 2.405 178 D HA 0.196 4.864 4.640 0.046 0.000 0.264 178 D C -1.962 174.332 176.300 -0.010 0.000 1.240 178 D CA -1.734 52.255 54.000 -0.017 0.000 0.893 178 D CB 1.382 42.170 40.800 -0.021 0.000 1.198 178 D HN -0.178 nan 8.370 nan 0.000 0.514 179 P HA -0.021 nan 4.420 nan 0.000 0.218 179 P C 1.732 179.031 177.300 -0.002 0.000 1.148 179 P CA 0.684 63.789 63.100 0.009 0.000 0.822 179 P CB 0.550 32.263 31.700 0.021 0.000 0.784 180 I N -1.188 119.371 120.570 -0.018 0.000 2.226 180 I HA -0.175 4.023 4.170 0.046 0.000 0.245 180 I C 1.509 177.616 176.117 -0.017 0.000 1.100 180 I CA 0.345 61.632 61.300 -0.021 0.000 1.374 180 I CB -0.776 37.205 38.000 -0.033 0.000 1.057 180 I HN -0.075 nan 8.210 nan 0.000 0.413 184 N N 1.527 120.219 118.700 -0.013 0.000 2.142 184 N HA -0.061 4.707 4.740 0.046 0.000 0.186 184 N C 1.628 177.132 175.510 -0.010 0.000 1.023 184 N CA 1.648 54.689 53.050 -0.015 0.000 0.852 184 N CB -0.335 38.142 38.487 -0.016 0.000 0.998 184 N HN 0.305 nan 8.380 nan 0.000 0.424 185 A N 0.925 123.741 122.820 -0.005 0.000 1.933 185 A HA -0.026 4.321 4.320 0.046 0.000 0.218 185 A C 2.278 179.862 177.584 -0.000 0.000 1.175 185 A CA 0.874 52.910 52.037 -0.002 0.000 0.628 185 A CB -0.534 18.467 19.000 0.001 0.000 0.814 185 A HN 0.215 nan 8.150 nan 0.000 0.444 186 I N -0.353 120.219 120.570 0.003 0.000 2.406 186 I HA -0.156 4.042 4.170 0.046 0.000 0.249 186 I C 1.729 177.847 176.117 0.000 0.000 1.122 186 I CA 0.708 62.011 61.300 0.006 0.000 1.431 186 I CB -0.351 37.658 38.000 0.014 0.000 1.087 186 I HN 0.235 nan 8.210 nan 0.000 0.424 187 N N 1.233 119.929 118.700 -0.007 0.000 2.453 187 N HA -0.071 4.697 4.740 0.046 0.000 0.183 187 N C 1.667 177.170 175.510 -0.011 0.000 1.041 187 N CA 1.128 54.170 53.050 -0.013 0.000 0.900 187 N CB -0.051 38.422 38.487 -0.023 0.000 0.961 187 N HN 0.323 nan 8.380 nan 0.000 0.443 188 A N 0.181 122.996 122.820 -0.009 0.000 2.167 188 A HA 0.120 4.468 4.320 0.046 0.000 0.214 188 A C 0.943 178.523 177.584 -0.006 0.000 1.151 188 A CA 0.002 52.034 52.037 -0.008 0.000 0.735 188 A CB -0.111 18.884 19.000 -0.007 0.000 0.802 188 A HN 0.150 nan 8.150 nan 0.000 0.467 189 I N 1.593 122.160 120.570 -0.004 0.000 2.379 189 I HA 0.176 4.374 4.170 0.046 0.000 0.290 189 I C -2.403 173.711 176.117 -0.004 0.000 1.063 189 I CA -2.050 59.248 61.300 -0.003 0.000 1.351 189 I CB 1.091 39.091 38.000 -0.000 0.000 1.410 189 I HN 0.000 nan 8.210 nan 0.000 0.505 190 P HA 0.076 nan 4.420 nan 0.000 0.264 190 P C 0.848 178.144 177.300 -0.005 0.000 1.193 190 P CA 0.609 63.706 63.100 -0.005 0.000 0.763 190 P CB 0.717 32.413 31.700 -0.006 0.000 0.810 191 G N 1.370 110.168 108.800 -0.004 0.000 2.254 191 G HA2 -0.210 3.778 3.960 0.046 0.000 0.225 191 G HA3 -0.210 3.778 3.960 0.046 0.000 0.225 191 G C 0.066 174.967 174.900 0.001 0.000 1.003 191 G CA -0.267 44.831 45.100 -0.003 0.000 0.622 191 G HN 0.529 nan 8.290 nan 0.000 0.507 192 V N 1.909 121.824 119.914 0.002 0.000 2.508 192 V HA 0.347 4.495 4.120 0.046 0.000 0.281 192 V C 1.732 177.829 176.094 0.005 0.000 1.041 192 V CA 0.460 62.763 62.300 0.007 0.000 1.016 192 V CB 1.471 33.298 31.823 0.006 0.000 0.984 192 V HN 0.198 nan 8.190 nan 0.000 0.478 193 V N 3.922 123.843 119.914 0.011 0.000 2.403 193 V HA 0.106 4.254 4.120 0.046 0.000 0.239 193 V C 0.824 176.920 176.094 0.004 0.000 1.041 193 V CA 1.288 63.593 62.300 0.009 0.000 1.051 193 V CB 0.192 32.025 31.823 0.017 0.000 0.704 193 V HN 0.924 nan 8.190 nan 0.000 0.472 194 T N -0.434 114.128 114.554 0.014 0.000 2.923 194 T HA 0.549 4.927 4.350 0.046 0.000 0.311 194 T C -1.425 173.292 174.700 0.029 0.000 1.183 194 T CA -0.211 61.894 62.100 0.008 0.000 1.020 194 T CB 2.680 71.559 68.868 0.019 0.000 1.165 194 T HN 0.030 nan 8.240 nan 0.000 0.482 195 V N 1.585 121.511 119.914 0.020 0.000 2.555 195 V HA 0.743 4.891 4.120 0.046 0.000 0.302 195 V C 0.961 177.111 176.094 0.092 0.000 1.038 195 V CA -0.230 62.101 62.300 0.051 0.000 0.887 195 V CB 1.594 33.437 31.823 0.034 0.000 0.991 195 V HN 1.098 nan 8.190 nan 0.000 0.434 196 G N 6.247 115.139 108.800 0.154 0.000 3.186 196 G HA2 0.139 4.127 3.960 0.046 0.000 0.214 196 G HA3 0.139 4.127 3.960 0.046 0.000 0.214 196 G C 0.230 175.317 174.900 0.312 0.000 1.222 196 G CA -0.117 45.145 45.100 0.270 0.000 0.921 196 G HN 0.566 nan 8.290 nan 0.000 0.504 197 L N 0.814 122.172 121.223 0.225 0.000 2.260 197 L HA 0.386 4.754 4.340 0.046 0.000 0.289 197 L C -0.614 176.405 176.870 0.248 0.000 1.057 197 L CA -0.856 54.107 54.840 0.205 0.000 0.811 197 L CB 1.054 43.168 42.059 0.092 0.000 1.184 197 L HN -0.012 nan 8.230 nan 0.000 0.429 198 F N 3.117 123.040 119.950 -0.045 0.000 2.329 198 F HA 0.380 5.234 4.527 0.546 0.000 0.362 198 F C 0.734 176.482 175.800 -0.087 0.000 1.113 198 F CA -0.368 57.586 58.000 -0.077 0.000 1.212 198 F CB 0.863 39.775 39.000 -0.147 0.000 1.509 198 F HN 0.519 nan 8.300 nan 0.000 0.546 199 A N 1.702 124.552 122.820 0.049 0.000 1.917 199 A HA 0.100 4.448 4.320 0.046 0.000 0.200 199 A C 1.987 179.566 177.584 -0.008 0.000 1.671 199 A CA 0.079 52.128 52.037 0.020 0.000 1.034 199 A CB 0.102 19.112 19.000 0.017 0.000 1.057 199 A HN 0.401 nan 8.150 nan 0.000 0.507 200 N N 0.038 118.721 118.700 -0.029 0.000 2.223 200 N HA -0.076 4.692 4.740 0.046 0.000 0.185 200 N C 0.672 176.166 175.510 -0.027 0.000 1.016 200 N CA 0.863 53.893 53.050 -0.033 0.000 0.863 200 N CB 0.016 38.476 38.487 -0.046 0.000 0.983 200 N HN 0.237 nan 8.380 nan 0.000 0.429 201 R N 1.051 121.530 120.500 -0.035 0.000 2.412 201 R HA 0.387 4.754 4.340 0.046 0.000 0.304 201 R C -0.349 175.955 176.300 0.008 0.000 1.066 201 R CA -0.255 55.840 56.100 -0.009 0.000 0.923 201 R CB 0.471 30.761 30.300 -0.016 0.000 1.156 201 R HN 0.055 nan 8.270 nan 0.000 0.513 202 G N 1.434 110.226 108.800 -0.014 0.000 2.736 202 G HA2 0.611 4.599 3.960 0.046 0.000 0.229 202 G HA3 0.611 4.599 3.960 0.046 0.000 0.229 202 G C -0.917 173.864 174.900 -0.199 0.000 1.380 202 G CA -0.338 44.706 45.100 -0.094 0.000 1.040 202 G HN 0.616 nan 8.290 nan 0.000 0.568 203 A N -0.868 121.802 122.820 -0.250 0.000 2.371 203 A HA 0.477 4.825 4.320 0.046 0.000 0.257 203 A C 0.604 178.214 177.584 0.043 0.000 1.089 203 A CA -0.170 51.787 52.037 -0.135 0.000 0.794 203 A CB 0.436 19.382 19.000 -0.090 0.000 1.029 203 A HN 0.530 nan 8.150 nan 0.000 0.488 204 D N 0.084 120.572 120.400 0.146 0.000 2.324 204 D HA 0.150 4.818 4.640 0.046 0.000 0.212 204 D C -0.112 176.239 176.300 0.085 0.000 0.984 204 D CA 1.186 55.251 54.000 0.107 0.000 0.885 204 D CB 0.565 41.440 40.800 0.125 0.000 0.996 204 D HN 0.242 nan 8.370 nan 0.000 0.505 205 V N 0.576 120.553 119.914 0.105 0.000 2.841 205 V HA 0.652 4.800 4.120 0.046 0.000 0.310 205 V C -0.838 175.303 176.094 0.077 0.000 1.090 205 V CA -1.018 61.325 62.300 0.071 0.000 0.930 205 V CB 2.121 33.980 31.823 0.059 0.000 1.014 205 V HN 0.085 nan 8.190 nan 0.000 0.425 206 A N 4.890 127.736 122.820 0.043 0.000 2.343 206 A HA 0.931 5.279 4.320 0.046 0.000 0.316 206 A C -1.176 176.417 177.584 0.014 0.000 1.104 206 A CA -0.519 51.538 52.037 0.033 0.000 0.768 206 A CB 1.102 20.109 19.000 0.012 0.000 1.213 206 A HN 0.784 nan 8.150 nan 0.000 0.456 207 L N 3.834 125.062 121.223 0.008 0.000 2.298 207 L HA 0.495 4.863 4.340 0.046 0.000 0.284 207 L C -0.924 175.939 176.870 -0.011 0.000 1.013 207 L CA -0.513 54.324 54.840 -0.004 0.000 0.824 207 L CB 1.296 43.349 42.059 -0.010 0.000 1.221 207 L HN 0.478 nan 8.230 nan 0.000 0.418 208 I N 2.644 123.206 120.570 -0.013 0.000 2.389 208 I HA 0.321 4.519 4.170 0.046 0.000 0.288 208 I C 0.744 176.852 176.117 -0.016 0.000 0.999 208 I CA -0.330 60.960 61.300 -0.017 0.000 1.129 208 I CB 1.663 39.653 38.000 -0.017 0.000 1.288 208 I HN 0.591 nan 8.210 nan 0.000 0.444 209 G N 4.912 113.701 108.800 -0.018 0.000 2.394 209 G HA2 0.439 4.427 3.960 0.046 0.000 0.298 209 G HA3 0.439 4.427 3.960 0.046 0.000 0.298 209 G C 0.288 175.180 174.900 -0.015 0.000 1.087 209 G CA -0.060 45.030 45.100 -0.016 0.000 1.035 209 G HN 0.698 nan 8.290 nan 0.000 0.420 210 T N 0.606 115.152 114.554 -0.012 0.000 2.940 210 T HA 0.600 4.978 4.350 0.046 0.000 0.288 210 T C -1.589 173.106 174.700 -0.009 0.000 1.045 210 T CA -1.706 60.387 62.100 -0.011 0.000 1.018 210 T CB 2.414 71.276 68.868 -0.010 0.000 1.151 210 T HN 0.054 nan 8.240 nan 0.000 0.529 211 P HA 0.021 nan 4.420 nan 0.000 0.219 211 P C 0.651 177.948 177.300 -0.006 0.000 1.146 211 P CA 0.861 63.957 63.100 -0.007 0.000 0.808 211 P CB 0.055 31.751 31.700 -0.006 0.000 0.779 212 D N -1.438 118.958 120.400 -0.007 0.000 2.333 212 D HA 0.207 4.875 4.640 0.046 0.000 0.208 212 D C 1.384 177.680 176.300 -0.007 0.000 0.984 212 D CA 1.036 55.032 54.000 -0.006 0.000 0.873 212 D CB 0.370 41.166 40.800 -0.006 0.000 0.935 212 D HN 0.194 nan 8.370 nan 0.000 0.521 213 G N -0.616 108.179 108.800 -0.008 0.000 2.325 213 G HA2 -0.017 3.971 3.960 0.046 0.000 0.285 213 G HA3 -0.017 3.971 3.960 0.046 0.000 0.285 213 G C -1.421 173.473 174.900 -0.009 0.000 1.303 213 G CA -0.703 44.392 45.100 -0.008 0.000 0.970 213 G HN -0.031 nan 8.290 nan 0.000 0.490 214 V N 1.699 121.607 119.914 -0.009 0.000 2.385 214 V HA 0.407 4.555 4.120 0.046 0.000 0.269 214 V C 0.395 176.484 176.094 -0.009 0.000 1.043 214 V CA -0.182 62.112 62.300 -0.010 0.000 0.906 214 V CB 1.067 32.884 31.823 -0.011 0.000 0.995 214 V HN 0.549 nan 8.190 nan 0.000 0.467 215 K N 3.188 123.583 120.400 -0.009 0.000 2.211 215 K HA 0.500 4.847 4.320 0.046 0.000 0.275 215 K C -0.289 176.307 176.600 -0.006 0.000 1.024 215 K CA -0.400 55.882 56.287 -0.008 0.000 0.887 215 K CB 1.537 34.032 32.500 -0.010 0.000 1.084 215 K HN 0.579 nan 8.250 nan 0.000 0.463 216 T N 3.836 118.388 114.554 -0.004 0.000 2.758 216 T HA 0.422 4.800 4.350 0.046 0.000 0.285 216 T C -0.194 174.506 174.700 0.000 0.000 0.981 216 T CA -0.540 61.560 62.100 -0.000 0.000 0.965 216 T CB 0.284 69.152 68.868 0.001 0.000 0.927 216 T HN 0.296 nan 8.240 nan 0.000 0.448 217 I N 3.882 124.453 120.570 0.003 0.000 2.389 217 I HA 0.473 4.671 4.170 0.046 0.000 0.288 217 I C 0.044 176.167 176.117 0.011 0.000 0.999 217 I CA -0.606 60.695 61.300 0.002 0.000 1.129 217 I CB 1.631 39.628 38.000 -0.006 0.000 1.288 217 I HN 0.334 nan 8.210 nan 0.000 0.444 218 V N 0.000 119.921 119.914 0.012 0.000 2.409 218 V HA 0.000 4.148 4.120 0.046 0.000 0.244 218 V CA 0.000 62.312 62.300 0.019 0.000 1.235 218 V CB 0.000 31.834 31.823 0.018 0.000 1.184 218 V HN 0.000 nan 8.190 nan 0.000 0.556