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 3cnb_1_B DATA FIRST_RESID 66 DATA SEQUENCE FSILIIEDDK EFADMLTQFL ENLFPYAKIK IAYNPFDAGD LLHTVKPDVV DATA SEQUENCE MLDLMMVGMD GFSICHRIKS TPATANIIVI AMTGALTDDN VSRIVALGAE DATA SEQUENCE TCFGKPLNFT LLEKTIKQLV EQKK 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 66 F HA 0.000 nan 4.527 nan 0.000 0.279 66 F C 0.000 175.758 175.800 -0.070 0.000 0.967 66 F CA 0.000 57.965 58.000 -0.059 0.000 1.383 66 F CB 0.000 38.950 39.000 -0.083 0.000 1.145 67 S N 6.216 121.409 115.700 -0.846 0.000 2.572 67 S HA 0.796 5.266 4.470 -0.000 0.000 0.274 67 S C -1.491 172.702 174.600 -0.679 0.000 1.150 67 S CA -0.484 57.381 58.200 -0.558 0.000 0.944 67 S CB 1.244 64.269 63.200 -0.292 0.000 1.071 67 S HN 0.548 nan 8.310 nan 0.000 0.479 68 I N 4.313 124.615 120.570 -0.447 0.000 2.465 68 I HA 0.478 4.648 4.170 -0.000 0.000 0.291 68 I C -0.763 175.239 176.117 -0.192 0.000 1.014 68 I CA -0.692 60.412 61.300 -0.327 0.000 1.093 68 I CB 1.822 39.681 38.000 -0.235 0.000 1.267 68 I HN 0.406 nan 8.210 nan 0.000 0.431 69 L N 7.398 128.522 121.223 -0.164 0.000 2.298 69 L HA 0.575 4.915 4.340 -0.000 0.000 0.284 69 L C -0.788 176.019 176.870 -0.104 0.000 1.013 69 L CA -0.629 54.135 54.840 -0.127 0.000 0.824 69 L CB 1.238 43.222 42.059 -0.125 0.000 1.221 69 L HN 0.560 nan 8.230 nan 0.000 0.418 70 I N 6.192 126.700 120.570 -0.104 0.000 2.304 70 I HA 0.277 4.447 4.170 -0.000 0.000 0.291 70 I C -0.075 175.977 176.117 -0.110 0.000 1.018 70 I CA -0.256 60.991 61.300 -0.088 0.000 1.260 70 I CB 1.430 39.380 38.000 -0.084 0.000 1.390 70 I HN 0.469 nan 8.210 nan 0.000 0.475 71 I N 6.499 127.025 120.570 -0.074 0.000 2.310 71 I HA 0.278 4.448 4.170 -0.000 0.000 0.287 71 I C -0.237 175.858 176.117 -0.038 0.000 1.073 71 I CA -0.060 61.199 61.300 -0.068 0.000 1.216 71 I CB 0.580 38.547 38.000 -0.055 0.000 1.415 71 I HN 0.530 nan 8.210 nan 0.000 0.480 72 E N 4.474 124.645 120.200 -0.047 0.000 2.307 72 E HA 0.190 4.539 4.350 -0.000 0.000 0.280 72 E C -0.253 176.389 176.600 0.069 0.000 0.900 72 E CA -0.357 56.057 56.400 0.023 0.000 0.790 72 E CB 1.357 31.110 29.700 0.089 0.000 1.261 72 E HN 0.374 nan 8.360 nan 0.000 0.405 73 D N 2.282 122.734 120.400 0.088 0.000 2.078 73 D HA -0.134 4.506 4.640 -0.000 0.000 0.193 73 D C -0.217 176.192 176.300 0.182 0.000 0.990 73 D CA 1.059 55.132 54.000 0.122 0.000 0.827 73 D CB 0.177 41.011 40.800 0.057 0.000 0.975 73 D HN 0.528 nan 8.370 nan 0.000 0.451 74 D N 0.555 121.046 120.400 0.152 0.000 2.358 74 D HA -0.050 4.590 4.640 -0.000 0.000 0.258 74 D C 1.026 177.478 176.300 0.254 0.000 1.223 74 D CA 0.064 54.165 54.000 0.169 0.000 0.886 74 D CB 0.825 41.703 40.800 0.129 0.000 1.120 74 D HN 0.014 nan 8.370 nan 0.000 0.482 75 K N 3.061 123.595 120.400 0.224 0.000 2.097 75 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 75 K C 1.585 178.312 176.600 0.211 0.000 1.050 75 K CA 0.761 57.200 56.287 0.254 0.000 0.938 75 K CB 0.223 32.778 32.500 0.093 0.000 0.718 75 K HN 0.557 nan 8.250 nan 0.000 0.442 76 E N -0.449 119.852 120.200 0.169 0.000 2.072 76 E HA -0.158 4.191 4.350 -0.000 0.000 0.190 76 E C 1.858 178.560 176.600 0.170 0.000 0.982 76 E CA 0.658 57.143 56.400 0.143 0.000 0.803 76 E CB -0.082 29.689 29.700 0.119 0.000 0.755 76 E HN 0.196 nan 8.360 nan 0.000 0.453 77 F N 1.181 121.179 119.950 0.080 0.000 2.134 77 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 77 F C 2.049 177.902 175.800 0.087 0.000 1.097 77 F CA 1.514 59.563 58.000 0.082 0.000 1.264 77 F CB -0.296 38.740 39.000 0.060 0.000 1.001 77 F HN 0.037 nan 8.300 nan 0.000 0.479 78 A N -0.336 122.585 122.820 0.168 0.000 1.933 78 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 78 A C 2.080 179.667 177.584 0.005 0.000 1.175 78 A CA 1.971 54.044 52.037 0.059 0.000 0.628 78 A CB -0.902 18.161 19.000 0.105 0.000 0.814 78 A HN 0.475 nan 8.150 nan 0.000 0.444 79 D N -1.006 119.425 120.400 0.053 0.000 2.137 79 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 79 D C 1.944 178.236 176.300 -0.014 0.000 0.970 79 D CA 1.174 55.198 54.000 0.039 0.000 0.837 79 D CB -0.181 40.661 40.800 0.069 0.000 0.981 79 D HN 0.485 nan 8.370 nan 0.000 0.475 80 M N 0.507 120.074 119.600 -0.055 0.000 2.106 80 M HA -0.217 4.263 4.480 -0.000 0.000 0.259 80 M C 2.129 178.370 176.300 -0.098 0.000 1.068 80 M CA 1.273 56.506 55.300 -0.111 0.000 1.100 80 M CB 0.056 32.571 32.600 -0.142 0.000 1.351 80 M HN -0.005 nan 8.290 nan 0.000 0.404 81 L N -0.382 120.753 121.223 -0.148 0.000 2.109 81 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 81 L C 2.131 179.049 176.870 0.081 0.000 1.086 81 L CA 1.771 56.592 54.840 -0.031 0.000 0.760 81 L CB -0.680 41.233 42.059 -0.243 0.000 0.910 81 L HN 0.252 nan 8.230 nan 0.000 0.437 82 T N -1.163 113.403 114.554 0.021 0.000 2.708 82 T HA -0.237 4.113 4.350 -0.000 0.000 0.266 82 T C 1.739 176.468 174.700 0.049 0.000 1.037 82 T CA 1.566 63.688 62.100 0.037 0.000 1.146 82 T CB -0.153 68.725 68.868 0.016 0.000 0.865 82 T HN 0.305 nan 8.240 nan 0.000 0.435 83 Q N 0.395 120.215 119.800 0.033 0.000 2.045 83 Q HA -0.118 4.222 4.340 -0.000 0.000 0.206 83 Q C 1.884 177.902 176.000 0.031 0.000 0.991 83 Q CA 1.719 57.530 55.803 0.014 0.000 0.851 83 Q CB -0.662 28.069 28.738 -0.011 0.000 0.911 83 Q HN 0.542 nan 8.270 nan 0.000 0.418 84 F N -0.178 119.720 119.950 -0.087 0.000 2.095 84 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 84 F C 1.560 177.360 175.800 -0.000 0.000 1.104 84 F CA 1.492 59.447 58.000 -0.074 0.000 1.232 84 F CB -0.134 38.839 39.000 -0.045 0.000 0.987 84 F HN 0.118 nan 8.300 nan 0.000 0.475 85 L N -0.374 120.911 121.223 0.103 0.000 2.240 85 L HA -0.100 4.240 4.340 -0.000 0.000 0.211 85 L C 2.232 179.148 176.870 0.076 0.000 1.106 85 L CA 0.989 55.899 54.840 0.116 0.000 0.793 85 L CB -0.610 41.612 42.059 0.271 0.000 0.927 85 L HN 0.148 nan 8.230 nan 0.000 0.446 86 E N 0.093 120.301 120.200 0.015 0.000 2.107 86 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 86 E C 1.840 178.376 176.600 -0.107 0.000 0.982 86 E CA 0.892 57.282 56.400 -0.016 0.000 0.809 86 E CB 0.054 29.747 29.700 -0.012 0.000 0.756 86 E HN 0.476 nan 8.360 nan 0.000 0.459 87 N N 1.042 119.641 118.700 -0.170 0.000 2.069 87 N HA -0.178 4.562 4.740 -0.000 0.000 0.191 87 N C 1.915 177.226 175.510 -0.331 0.000 1.031 87 N CA 0.820 53.727 53.050 -0.238 0.000 0.852 87 N CB -0.437 37.892 38.487 -0.264 0.000 1.018 87 N HN 0.145 nan 8.380 nan 0.000 0.423 88 L N -0.723 120.227 121.223 -0.455 0.000 1.994 88 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 88 L C -0.146 176.301 176.870 -0.704 0.000 1.071 88 L CA 1.225 55.659 54.840 -0.677 0.000 0.745 88 L CB -0.001 41.531 42.059 -0.880 0.000 0.892 88 L HN 0.008 nan 8.230 nan 0.000 0.431 89 F N -0.653 119.186 119.950 -0.184 0.000 2.359 89 F HA 0.322 4.849 4.527 -0.000 0.000 0.370 89 F C -1.775 173.912 175.800 -0.188 0.000 1.077 89 F CA -1.847 56.061 58.000 -0.154 0.000 1.136 89 F CB 0.422 39.394 39.000 -0.046 0.000 1.387 89 F HN -0.097 nan 8.300 nan 0.000 0.468 90 P HA -0.082 nan 4.420 nan 0.000 0.229 90 P C 0.002 177.040 177.300 -0.436 0.000 1.160 90 P CA 1.143 63.979 63.100 -0.441 0.000 0.777 90 P CB -0.011 31.249 31.700 -0.733 0.000 0.814 91 Y N -0.917 119.443 120.300 0.100 0.000 2.751 91 Y HA 0.595 5.145 4.550 -0.000 0.000 0.289 91 Y C 0.775 176.758 175.900 0.138 0.000 1.110 91 Y CA -1.409 56.747 58.100 0.092 0.000 1.251 91 Y CB -0.692 37.807 38.460 0.065 0.000 1.178 91 Y HN -0.154 nan 8.280 nan 0.000 0.540 92 A N 1.139 124.103 122.820 0.239 0.000 2.306 92 A HA 0.640 4.960 4.320 -0.000 0.000 0.314 92 A C -0.175 177.481 177.584 0.121 0.000 1.164 92 A CA -1.048 51.140 52.037 0.252 0.000 0.822 92 A CB 0.528 19.742 19.000 0.356 0.000 1.130 92 A HN 0.421 nan 8.150 nan 0.000 0.496 93 K N 2.047 122.477 120.400 0.051 0.000 2.262 93 K HA 0.580 4.900 4.320 -0.000 0.000 0.282 93 K C -1.311 175.262 176.600 -0.045 0.000 1.066 93 K CA 0.150 56.440 56.287 0.004 0.000 0.901 93 K CB 0.833 33.327 32.500 -0.009 0.000 1.089 93 K HN 0.474 nan 8.250 nan 0.000 0.476 94 I N 3.861 124.419 120.570 -0.020 0.000 2.355 94 I HA 0.227 4.397 4.170 -0.000 0.000 0.288 94 I C -0.459 175.636 176.117 -0.036 0.000 0.999 94 I CA -0.699 60.579 61.300 -0.036 0.000 1.163 94 I CB 1.101 39.103 38.000 0.004 0.000 1.316 94 I HN 0.449 nan 8.210 nan 0.000 0.454 95 K N 6.820 127.182 120.400 -0.063 0.000 2.316 95 K HA 0.624 4.944 4.320 -0.000 0.000 0.251 95 K C -0.969 175.570 176.600 -0.102 0.000 0.934 95 K CA -0.867 55.383 56.287 -0.061 0.000 0.802 95 K CB 3.106 35.573 32.500 -0.054 0.000 1.171 95 K HN 0.493 nan 8.250 nan 0.000 0.426 96 I N -0.035 120.451 120.570 -0.140 0.000 2.493 96 I HA 0.564 4.733 4.170 -0.000 0.000 0.298 96 I C -1.148 174.755 176.117 -0.357 0.000 0.998 96 I CA -0.327 60.800 61.300 -0.288 0.000 1.137 96 I CB 1.860 39.615 38.000 -0.408 0.000 1.310 96 I HN 0.681 nan 8.210 nan 0.000 0.445 97 A N 5.821 128.444 122.820 -0.328 0.000 2.304 97 A HA 0.541 4.861 4.320 -0.000 0.000 0.314 97 A C -0.923 176.534 177.584 -0.211 0.000 1.187 97 A CA -0.379 51.539 52.037 -0.199 0.000 0.810 97 A CB 0.180 19.133 19.000 -0.080 0.000 1.183 97 A HN 0.817 nan 8.150 nan 0.000 0.487 98 Y N 1.436 121.764 120.300 0.046 0.000 2.462 98 Y HA 0.116 4.666 4.550 -0.000 0.000 0.261 98 Y C 0.815 176.744 175.900 0.047 0.000 1.146 98 Y CA 0.420 58.548 58.100 0.047 0.000 1.283 98 Y CB 0.212 38.700 38.460 0.045 0.000 1.090 98 Y HN 0.862 nan 8.280 nan 0.000 0.526 99 N N -2.478 116.334 118.700 0.186 0.000 2.416 99 N HA 0.329 5.069 4.740 -0.000 0.000 0.276 99 N C -2.772 172.808 175.510 0.118 0.000 1.261 99 N CA -2.216 50.921 53.050 0.145 0.000 0.790 99 N CB 1.593 40.175 38.487 0.159 0.000 1.554 99 N HN -0.401 nan 8.380 nan 0.000 0.481 100 P HA -0.084 nan 4.420 nan 0.000 0.216 100 P C 0.826 178.181 177.300 0.092 0.000 1.150 100 P CA 0.959 64.106 63.100 0.079 0.000 0.837 100 P CB -0.001 31.745 31.700 0.077 0.000 0.786 101 F N 1.124 121.093 119.950 0.032 0.000 2.069 101 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 101 F C 1.716 177.537 175.800 0.035 0.000 1.113 101 F CA 1.782 59.801 58.000 0.032 0.000 1.214 101 F CB -0.616 38.402 39.000 0.030 0.000 0.978 101 F HN -0.167 nan 8.300 nan 0.000 0.474 102 D N 0.505 121.028 120.400 0.204 0.000 2.178 102 D HA -0.152 4.488 4.640 -0.000 0.000 0.201 102 D C 2.363 178.645 176.300 -0.030 0.000 0.980 102 D CA 1.286 55.350 54.000 0.105 0.000 0.842 102 D CB -0.686 40.221 40.800 0.179 0.000 0.948 102 D HN 0.411 nan 8.370 nan 0.000 0.472 103 A N 0.923 123.725 122.820 -0.031 0.000 1.883 103 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 103 A C 2.410 179.938 177.584 -0.094 0.000 1.186 103 A CA 2.167 54.169 52.037 -0.060 0.000 0.624 103 A CB -1.101 17.875 19.000 -0.039 0.000 0.822 103 A HN 0.317 nan 8.150 nan 0.000 0.444 104 G N -0.697 108.021 108.800 -0.136 0.000 2.421 104 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 104 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 104 G C 1.290 176.123 174.900 -0.111 0.000 1.143 104 G CA 1.405 46.426 45.100 -0.131 0.000 0.784 104 G HN 0.573 nan 8.290 nan 0.000 0.541 105 D N 0.273 120.521 120.400 -0.253 0.000 2.085 105 D HA -0.058 4.582 4.640 -0.000 0.000 0.199 105 D C 2.346 178.623 176.300 -0.038 0.000 0.981 105 D CA 0.456 54.343 54.000 -0.188 0.000 0.834 105 D CB -0.283 40.339 40.800 -0.296 0.000 0.992 105 D HN 0.085 nan 8.370 nan 0.000 0.457 106 L N 0.501 121.694 121.223 -0.051 0.000 2.191 106 L HA -0.023 4.317 4.340 -0.000 0.000 0.212 106 L C 2.290 179.121 176.870 -0.065 0.000 1.103 106 L CA 0.730 55.548 54.840 -0.037 0.000 0.769 106 L CB -0.988 41.046 42.059 -0.041 0.000 0.908 106 L HN 0.213 nan 8.230 nan 0.000 0.438 107 L N -1.304 119.861 121.223 -0.097 0.000 2.129 107 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 107 L C 2.495 179.197 176.870 -0.280 0.000 1.087 107 L CA 1.929 56.653 54.840 -0.193 0.000 0.757 107 L CB -0.530 41.388 42.059 -0.235 0.000 0.896 107 L HN 0.406 nan 8.230 nan 0.000 0.434 108 H N -1.907 117.115 119.070 -0.079 0.000 2.418 108 H HA 0.072 4.628 4.556 -0.000 0.000 0.300 108 H C 2.098 177.394 175.328 -0.053 0.000 1.041 108 H CA 1.632 57.641 56.048 -0.064 0.000 1.364 108 H CB -0.238 29.486 29.762 -0.064 0.000 1.439 108 H HN 0.489 nan 8.280 nan 0.000 0.540 109 T N -0.938 113.656 114.554 0.066 0.000 2.942 109 T HA -0.016 4.334 4.350 -0.000 0.000 0.265 109 T C 2.070 176.767 174.700 -0.006 0.000 1.062 109 T CA 0.810 62.927 62.100 0.028 0.000 1.139 109 T CB -0.703 68.180 68.868 0.025 0.000 0.883 109 T HN -0.007 nan 8.240 nan 0.000 0.468 110 V N 0.630 120.524 119.914 -0.033 0.000 3.052 110 V HA 0.206 4.326 4.120 -0.000 0.000 0.254 110 V C 0.950 176.996 176.094 -0.081 0.000 1.100 110 V CA 0.263 62.527 62.300 -0.059 0.000 1.112 110 V CB -1.005 30.772 31.823 -0.076 0.000 0.738 110 V HN 0.514 nan 8.190 nan 0.000 0.469 111 K N 0.170 120.519 120.400 -0.085 0.000 3.490 111 K HA -0.168 4.152 4.320 -0.000 0.000 0.273 111 K C -2.311 174.211 176.600 -0.129 0.000 0.916 111 K CA 0.262 56.489 56.287 -0.100 0.000 0.718 111 K CB -1.076 31.386 32.500 -0.064 0.000 1.477 111 K HN 0.452 nan 8.250 nan 0.000 0.452 112 P HA 0.043 nan 4.420 nan 0.000 0.274 112 P C -0.169 177.008 177.300 -0.204 0.000 1.231 112 P CA -0.120 62.858 63.100 -0.203 0.000 0.790 112 P CB 0.825 32.409 31.700 -0.194 0.000 0.951 113 D N 0.019 120.247 120.400 -0.286 0.000 2.240 113 D HA 0.013 4.653 4.640 -0.000 0.000 0.206 113 D C 0.551 176.743 176.300 -0.181 0.000 0.963 113 D CA 1.014 54.881 54.000 -0.221 0.000 0.863 113 D CB 0.553 41.197 40.800 -0.260 0.000 0.973 113 D HN 0.212 nan 8.370 nan 0.000 0.501 114 V N 0.375 120.135 119.914 -0.257 0.000 2.709 114 V HA 0.535 4.655 4.120 -0.000 0.000 0.308 114 V C -0.969 175.038 176.094 -0.144 0.000 1.062 114 V CA -0.833 61.378 62.300 -0.149 0.000 0.901 114 V CB 2.435 34.214 31.823 -0.073 0.000 1.003 114 V HN -0.119 nan 8.190 nan 0.000 0.425 115 V N 7.410 127.270 119.914 -0.090 0.000 2.459 115 V HA 0.651 4.771 4.120 -0.000 0.000 0.295 115 V C -0.416 175.653 176.094 -0.042 0.000 1.029 115 V CA -0.737 61.515 62.300 -0.079 0.000 0.874 115 V CB 1.884 33.656 31.823 -0.086 0.000 0.985 115 V HN 0.952 nan 8.190 nan 0.000 0.438 116 M N 7.156 126.733 119.600 -0.039 0.000 2.080 116 M HA 0.463 4.943 4.480 -0.000 0.000 0.350 116 M C -0.977 175.316 176.300 -0.012 0.000 1.173 116 M CA -0.412 54.881 55.300 -0.011 0.000 1.052 116 M CB 1.023 33.617 32.600 -0.009 0.000 1.577 116 M HN 0.671 nan 8.290 nan 0.000 0.455 117 L N 4.136 125.356 121.223 -0.004 0.000 2.316 117 L HA 0.431 4.771 4.340 -0.000 0.000 0.280 117 L C -0.458 176.394 176.870 -0.032 0.000 1.006 117 L CA -0.019 54.805 54.840 -0.026 0.000 0.836 117 L CB 0.955 42.992 42.059 -0.037 0.000 1.221 117 L HN 0.525 nan 8.230 nan 0.000 0.418 118 D N 3.748 124.127 120.400 -0.036 0.000 2.348 118 D HA 0.063 4.703 4.640 -0.000 0.000 0.253 118 D C 0.654 176.892 176.300 -0.103 0.000 1.161 118 D CA -0.190 53.773 54.000 -0.061 0.000 0.876 118 D CB 1.502 42.270 40.800 -0.054 0.000 1.160 118 D HN 0.508 nan 8.370 nan 0.000 0.459 119 L N 3.715 124.855 121.223 -0.139 0.000 2.591 119 L HA 0.142 4.482 4.340 -0.000 0.000 0.228 119 L C 1.531 178.292 176.870 -0.183 0.000 1.133 119 L CA 0.688 55.392 54.840 -0.227 0.000 0.880 119 L CB -0.192 41.693 42.059 -0.291 0.000 1.033 119 L HN 0.531 nan 8.230 nan 0.000 0.450 120 M N -1.639 117.889 119.600 -0.119 0.000 2.502 120 M HA 0.196 4.675 4.480 -0.000 0.000 0.351 120 M C 0.353 176.619 176.300 -0.056 0.000 1.118 120 M CA -0.087 55.163 55.300 -0.083 0.000 0.952 120 M CB 0.545 33.099 32.600 -0.077 0.000 1.424 120 M HN 0.078 nan 8.290 nan 0.000 0.529 121 M N 2.481 122.050 119.600 -0.052 0.000 2.260 121 M HA 0.117 4.597 4.480 -0.000 0.000 0.348 121 M C -0.435 175.860 176.300 -0.010 0.000 1.342 121 M CA 0.243 55.531 55.300 -0.021 0.000 1.040 121 M CB 0.595 33.187 32.600 -0.013 0.000 1.810 121 M HN -0.068 nan 8.290 nan 0.000 0.453 122 V N 5.720 125.638 119.914 0.007 0.000 2.655 122 V HA 0.300 4.419 4.120 -0.000 0.000 0.300 122 V C 1.255 177.362 176.094 0.021 0.000 1.044 122 V CA 0.758 63.066 62.300 0.013 0.000 1.095 122 V CB 0.298 32.132 31.823 0.018 0.000 0.952 122 V HN 1.195 nan 8.190 nan 0.000 0.485 123 G N 3.861 112.674 108.800 0.021 0.000 2.147 123 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 123 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 123 G C -0.293 174.625 174.900 0.029 0.000 1.005 123 G CA 0.503 45.620 45.100 0.029 0.000 0.713 123 G HN 0.647 nan 8.290 nan 0.000 0.515 124 M N 0.160 119.770 119.600 0.017 0.000 2.371 124 M HA 0.349 4.829 4.480 -0.000 0.000 0.287 124 M C -1.924 174.374 176.300 -0.002 0.000 1.149 124 M CA -0.796 54.511 55.300 0.011 0.000 0.929 124 M CB 1.904 34.504 32.600 0.001 0.000 1.683 124 M HN 0.057 nan 8.290 nan 0.000 0.470 125 D N 2.315 122.721 120.400 0.011 0.000 2.396 125 D HA 0.360 5.000 4.640 -0.000 0.000 0.225 125 D C 0.985 177.268 176.300 -0.028 0.000 1.121 125 D CA 0.173 54.184 54.000 0.019 0.000 0.853 125 D CB 1.512 42.361 40.800 0.081 0.000 1.043 125 D HN 0.814 nan 8.370 nan 0.000 0.500 126 G N 2.653 111.357 108.800 -0.160 0.000 2.422 126 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 126 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 126 G C 1.192 175.979 174.900 -0.188 0.000 1.140 126 G CA 0.354 45.322 45.100 -0.221 0.000 0.775 126 G HN 0.461 nan 8.290 nan 0.000 0.545 127 F N 1.713 121.675 119.950 0.020 0.000 2.113 127 F HA -0.013 4.514 4.527 -0.000 0.000 0.297 127 F C 3.040 178.868 175.800 0.048 0.000 1.103 127 F CA 1.306 59.320 58.000 0.024 0.000 1.248 127 F CB -0.734 38.269 39.000 0.005 0.000 0.999 127 F HN 0.057 nan 8.300 nan 0.000 0.475 128 S N 0.321 116.153 115.700 0.219 0.000 2.368 128 S HA -0.160 4.310 4.470 -0.000 0.000 0.225 128 S C 2.048 176.729 174.600 0.136 0.000 1.030 128 S CA 1.215 59.513 58.200 0.164 0.000 0.999 128 S CB -0.479 62.790 63.200 0.115 0.000 0.844 128 S HN 0.126 nan 8.310 nan 0.000 0.459 129 I N 0.890 121.505 120.570 0.074 0.000 2.179 129 I HA -0.168 4.002 4.170 -0.000 0.000 0.242 129 I C 2.612 178.749 176.117 0.032 0.000 1.088 129 I CA 0.790 62.109 61.300 0.032 0.000 1.357 129 I CB -0.761 37.235 38.000 -0.007 0.000 1.051 129 I HN 0.406 nan 8.210 nan 0.000 0.409 130 C N -0.095 119.235 119.300 0.050 0.000 2.432 130 C HA -0.241 4.219 4.460 -0.000 0.000 0.277 130 C C 3.012 178.050 174.990 0.081 0.000 1.249 130 C CA 1.471 60.520 59.018 0.053 0.000 1.725 130 C CB -1.152 26.631 27.740 0.071 0.000 2.028 130 C HN 0.662 nan 8.230 nan 0.000 0.477 131 H N 0.787 119.885 119.070 0.045 0.000 2.352 131 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 131 H C 2.520 177.860 175.328 0.020 0.000 1.097 131 H CA 2.384 58.454 56.048 0.038 0.000 1.311 131 H CB -0.444 29.348 29.762 0.050 0.000 1.377 131 H HN 0.368 nan 8.280 nan 0.000 0.504 132 R N 0.642 121.116 120.500 -0.043 0.000 2.083 132 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 132 R C 2.329 178.558 176.300 -0.119 0.000 1.137 132 R CA 1.952 57.995 56.100 -0.095 0.000 0.951 132 R CB -0.603 29.694 30.300 -0.005 0.000 0.851 132 R HN 0.497 nan 8.270 nan 0.000 0.434 133 I N 1.062 121.582 120.570 -0.084 0.000 2.163 133 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 133 I C 2.373 178.433 176.117 -0.096 0.000 1.081 133 I CA 1.300 62.547 61.300 -0.088 0.000 1.353 133 I CB -0.223 37.735 38.000 -0.071 0.000 1.054 133 I HN 0.019 nan 8.210 nan 0.000 0.407 134 K N 0.274 120.618 120.400 -0.092 0.000 2.155 134 K HA 0.050 4.370 4.320 -0.000 0.000 0.203 134 K C 1.764 178.296 176.600 -0.114 0.000 1.052 134 K CA 0.989 57.230 56.287 -0.077 0.000 0.948 134 K CB -0.256 32.227 32.500 -0.028 0.000 0.728 134 K HN 0.176 nan 8.250 nan 0.000 0.448 135 S N 0.648 116.212 115.700 -0.227 0.000 2.572 135 S HA 0.098 4.568 4.470 -0.000 0.000 0.228 135 S C 0.017 174.513 174.600 -0.174 0.000 0.963 135 S CA -0.179 57.882 58.200 -0.233 0.000 0.939 135 S CB 0.560 63.519 63.200 -0.401 0.000 0.804 135 S HN 0.114 nan 8.310 nan 0.000 0.480 136 T N 3.669 118.142 114.554 -0.136 0.000 2.749 136 T HA 0.256 4.606 4.350 -0.000 0.000 0.287 136 T C -1.954 172.712 174.700 -0.057 0.000 0.970 136 T CA -1.487 60.565 62.100 -0.081 0.000 0.980 136 T CB 1.610 70.438 68.868 -0.066 0.000 0.924 136 T HN -0.102 nan 8.240 nan 0.000 0.456 137 P HA -0.163 nan 4.420 nan 0.000 0.216 137 P C 1.450 178.734 177.300 -0.027 0.000 1.154 137 P CA 0.894 63.977 63.100 -0.028 0.000 0.865 137 P CB 0.129 31.819 31.700 -0.017 0.000 0.789 138 A N -0.900 121.906 122.820 -0.023 0.000 1.969 138 A HA -0.131 4.188 4.320 -0.000 0.000 0.218 138 A C 1.949 179.507 177.584 -0.043 0.000 1.169 138 A CA 2.272 54.296 52.037 -0.021 0.000 0.635 138 A CB -1.549 17.451 19.000 0.001 0.000 0.810 138 A HN 0.365 nan 8.150 nan 0.000 0.445 139 T N -4.242 110.276 114.554 -0.060 0.000 3.044 139 T HA 0.539 4.889 4.350 -0.000 0.000 0.260 139 T C 1.542 176.200 174.700 -0.071 0.000 1.019 139 T CA 0.697 62.746 62.100 -0.085 0.000 0.921 139 T CB 0.354 69.151 68.868 -0.119 0.000 1.053 139 T HN 0.421 nan 8.240 nan 0.000 0.533 140 A N 2.745 125.532 122.820 -0.055 0.000 1.972 140 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 140 A C 2.021 179.584 177.584 -0.035 0.000 1.169 140 A CA 1.490 53.499 52.037 -0.047 0.000 0.635 140 A CB -0.914 18.062 19.000 -0.039 0.000 0.810 140 A HN 0.618 nan 8.150 nan 0.000 0.446 141 N N -0.590 118.091 118.700 -0.032 0.000 2.467 141 N HA 0.171 4.911 4.740 -0.000 0.000 0.184 141 N C -0.118 175.376 175.510 -0.027 0.000 1.106 141 N CA -0.142 52.895 53.050 -0.022 0.000 0.892 141 N CB -0.072 38.406 38.487 -0.016 0.000 0.969 141 N HN 0.475 nan 8.380 nan 0.000 0.454 142 I N 1.845 122.389 120.570 -0.044 0.000 2.683 142 I HA -0.034 4.136 4.170 -0.000 0.000 0.286 142 I C 0.156 176.253 176.117 -0.033 0.000 1.175 142 I CA 0.097 61.364 61.300 -0.054 0.000 1.429 142 I CB 0.508 38.460 38.000 -0.080 0.000 1.371 142 I HN -0.018 nan 8.210 nan 0.000 0.569 143 I N 7.159 127.715 120.570 -0.022 0.000 2.396 143 I HA 0.115 4.285 4.170 -0.000 0.000 0.289 143 I C -0.159 175.957 176.117 -0.002 0.000 1.056 143 I CA -0.198 61.104 61.300 0.003 0.000 1.365 143 I CB 0.759 38.775 38.000 0.028 0.000 1.407 143 I HN 0.222 nan 8.210 nan 0.000 0.509 144 V N 8.202 128.122 119.914 0.011 0.000 2.370 144 V HA 0.422 4.542 4.120 -0.000 0.000 0.283 144 V C 0.085 176.206 176.094 0.045 0.000 1.023 144 V CA -0.445 61.863 62.300 0.013 0.000 0.857 144 V CB 1.592 33.418 31.823 0.006 0.000 0.985 144 V HN 0.471 nan 8.190 nan 0.000 0.443 145 I N 4.374 124.979 120.570 0.058 0.000 2.382 145 I HA 0.642 4.812 4.170 -0.000 0.000 0.286 145 I C 0.520 176.698 176.117 0.102 0.000 1.002 145 I CA -0.407 60.963 61.300 0.116 0.000 1.135 145 I CB 1.731 39.826 38.000 0.159 0.000 1.288 145 I HN 0.677 nan 8.210 nan 0.000 0.448 146 A N 8.035 130.919 122.820 0.107 0.000 2.302 146 A HA 0.888 5.208 4.320 -0.000 0.000 0.285 146 A C -0.324 177.327 177.584 0.112 0.000 1.105 146 A CA -0.351 51.724 52.037 0.063 0.000 0.816 146 A CB 0.726 19.740 19.000 0.024 0.000 1.067 146 A HN 0.754 nan 8.150 nan 0.000 0.489 147 M N 0.860 120.489 119.600 0.048 0.000 2.446 147 M HA 0.576 5.056 4.480 -0.000 0.000 0.294 147 M C -0.514 175.765 176.300 -0.034 0.000 1.158 147 M CA -0.294 55.036 55.300 0.050 0.000 0.899 147 M CB 2.636 35.259 32.600 0.039 0.000 1.687 147 M HN 0.733 nan 8.290 nan 0.000 0.455 148 T N 0.082 114.610 114.554 -0.043 0.000 2.840 148 T HA 0.541 4.891 4.350 -0.000 0.000 0.317 148 T C 0.539 175.189 174.700 -0.083 0.000 1.401 148 T CA 0.027 62.080 62.100 -0.078 0.000 1.028 148 T CB 1.743 70.576 68.868 -0.059 0.000 1.317 148 T HN 0.837 nan 8.240 nan 0.000 0.495 149 G N 1.144 109.887 108.800 -0.094 0.000 2.396 149 G HA2 0.336 4.296 3.960 -0.000 0.000 0.214 149 G HA3 0.336 4.296 3.960 -0.000 0.000 0.214 149 G C 0.795 175.670 174.900 -0.042 0.000 1.166 149 G CA 0.527 45.579 45.100 -0.079 0.000 0.793 149 G HN 1.085 nan 8.290 nan 0.000 0.533 150 A N 1.082 123.884 122.820 -0.031 0.000 2.922 150 A HA 0.527 4.847 4.320 -0.000 0.000 0.298 150 A C 0.376 177.960 177.584 0.000 0.000 1.588 150 A CA -0.400 51.631 52.037 -0.010 0.000 1.288 150 A CB -0.203 18.798 19.000 0.002 0.000 1.130 150 A HN 0.274 nan 8.150 nan 0.000 0.557 151 L N 4.202 125.423 121.223 -0.004 0.000 2.533 151 L HA 0.124 4.464 4.340 -0.000 0.000 0.239 151 L C 0.798 177.670 176.870 0.003 0.000 1.376 151 L CA 0.441 55.279 54.840 -0.002 0.000 1.240 151 L CB -1.178 40.875 42.059 -0.011 0.000 1.487 151 L HN 0.773 nan 8.230 nan 0.000 0.419 152 T N -3.791 110.773 114.554 0.016 0.000 2.849 152 T HA 0.139 4.489 4.350 -0.000 0.000 0.284 152 T C 1.089 175.799 174.700 0.016 0.000 1.004 152 T CA -0.744 61.364 62.100 0.015 0.000 1.021 152 T CB 1.561 70.441 68.868 0.021 0.000 1.013 152 T HN 0.265 nan 8.240 nan 0.000 0.527 153 D N 0.918 121.321 120.400 0.006 0.000 2.144 153 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 153 D C 1.793 178.096 176.300 0.006 0.000 0.984 153 D CA 1.447 55.448 54.000 0.001 0.000 0.834 153 D CB -0.027 40.769 40.800 -0.006 0.000 0.955 153 D HN 0.785 nan 8.370 nan 0.000 0.465 154 D N 0.722 121.125 120.400 0.006 0.000 2.144 154 D HA -0.151 4.489 4.640 -0.000 0.000 0.200 154 D C 1.524 177.840 176.300 0.027 0.000 0.978 154 D CA 0.648 54.644 54.000 -0.006 0.000 0.833 154 D CB -0.623 40.162 40.800 -0.026 0.000 0.961 154 D HN 0.068 nan 8.370 nan 0.000 0.470 155 N N 0.886 119.644 118.700 0.097 0.000 2.084 155 N HA -0.099 4.641 4.740 -0.000 0.000 0.190 155 N C 2.236 177.868 175.510 0.204 0.000 1.030 155 N CA 0.961 54.155 53.050 0.239 0.000 0.849 155 N CB -0.616 37.995 38.487 0.206 0.000 1.012 155 N HN 0.140 nan 8.380 nan 0.000 0.423 156 V N 1.018 120.989 119.914 0.095 0.000 2.287 156 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 156 V C 2.320 178.446 176.094 0.053 0.000 1.053 156 V CA 1.734 64.067 62.300 0.056 0.000 1.027 156 V CB -0.789 31.039 31.823 0.009 0.000 0.646 156 V HN 0.267 nan 8.190 nan 0.000 0.447 157 S N -0.787 114.932 115.700 0.032 0.000 2.368 157 S HA -0.164 4.305 4.470 -0.000 0.000 0.225 157 S C 2.118 176.726 174.600 0.012 0.000 1.030 157 S CA 1.445 59.651 58.200 0.010 0.000 0.999 157 S CB -0.283 62.910 63.200 -0.011 0.000 0.844 157 S HN 0.521 nan 8.310 nan 0.000 0.459 158 R N 0.240 120.743 120.500 0.006 0.000 2.066 158 R HA 0.027 4.367 4.340 -0.000 0.000 0.232 158 R C 2.199 178.568 176.300 0.115 0.000 1.131 158 R CA 1.296 57.367 56.100 -0.047 0.000 0.955 158 R CB -0.423 29.674 30.300 -0.339 0.000 0.851 158 R HN 0.279 nan 8.270 nan 0.000 0.432 159 I N 0.297 121.025 120.570 0.263 0.000 2.439 159 I HA -0.182 3.988 4.170 -0.000 0.000 0.251 159 I C 1.819 178.015 176.117 0.132 0.000 1.139 159 I CA 1.104 62.559 61.300 0.258 0.000 1.438 159 I CB 0.182 38.308 38.000 0.210 0.000 1.085 159 I HN -0.089 nan 8.210 nan 0.000 0.427 160 V N 0.607 120.573 119.914 0.087 0.000 2.379 160 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 160 V C 2.649 178.773 176.094 0.049 0.000 1.044 160 V CA 1.526 63.858 62.300 0.053 0.000 1.036 160 V CB -1.244 30.596 31.823 0.028 0.000 0.664 160 V HN 0.502 nan 8.190 nan 0.000 0.453 161 A N -0.257 122.588 122.820 0.043 0.000 1.978 161 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 161 A C 2.080 179.698 177.584 0.057 0.000 1.170 161 A CA 1.565 53.621 52.037 0.032 0.000 0.636 161 A CB -0.468 18.536 19.000 0.006 0.000 0.810 161 A HN 0.531 nan 8.150 nan 0.000 0.448 162 L N -1.845 119.430 121.223 0.087 0.000 2.591 162 L HA 0.217 4.556 4.340 -0.000 0.000 0.228 162 L C 1.582 178.528 176.870 0.128 0.000 1.133 162 L CA 0.600 55.522 54.840 0.138 0.000 0.880 162 L CB -0.010 42.154 42.059 0.175 0.000 1.033 162 L HN 0.601 nan 8.230 nan 0.000 0.450 163 G N -0.414 108.437 108.800 0.086 0.000 2.205 163 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.180 163 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.180 163 G C 0.372 175.301 174.900 0.048 0.000 1.004 163 G CA -0.196 44.940 45.100 0.059 0.000 0.670 163 G HN 0.386 nan 8.290 nan 0.000 0.496 164 A N 0.421 123.276 122.820 0.058 0.000 2.483 164 A HA 0.585 4.904 4.320 -0.000 0.000 0.238 164 A C 1.447 179.058 177.584 0.044 0.000 1.070 164 A CA 0.882 52.949 52.037 0.050 0.000 0.770 164 A CB 0.372 19.406 19.000 0.057 0.000 1.008 164 A HN 0.222 nan 8.150 nan 0.000 0.497 165 E N 0.018 120.248 120.200 0.049 0.000 2.106 165 E HA -0.017 4.333 4.350 -0.000 0.000 0.192 165 E C 0.844 177.461 176.600 0.028 0.000 0.984 165 E CA 1.642 58.069 56.400 0.045 0.000 0.806 165 E CB -0.034 29.706 29.700 0.065 0.000 0.750 165 E HN 0.744 nan 8.360 nan 0.000 0.458 166 T N -1.805 112.767 114.554 0.031 0.000 2.677 166 T HA 0.315 4.665 4.350 -0.000 0.000 0.305 166 T C -2.034 172.659 174.700 -0.011 0.000 1.569 166 T CA -0.586 61.495 62.100 -0.032 0.000 0.984 166 T CB 1.224 70.021 68.868 -0.117 0.000 1.629 166 T HN 0.125 nan 8.240 nan 0.000 0.494 167 C N 2.001 121.240 119.300 -0.102 0.000 2.535 167 C HA 0.839 5.299 4.460 -0.000 0.000 0.319 167 C C -1.461 173.433 174.990 -0.160 0.000 1.171 167 C CA -0.770 58.228 59.018 -0.034 0.000 1.394 167 C CB -0.379 27.357 27.740 -0.007 0.000 1.990 167 C HN 0.726 nan 8.230 nan 0.000 0.466 168 F N 3.372 123.305 119.950 -0.027 0.000 2.450 168 F HA 0.612 5.138 4.527 -0.000 0.000 0.332 168 F C 1.119 176.887 175.800 -0.054 0.000 1.093 168 F CA 0.309 58.283 58.000 -0.043 0.000 1.003 168 F CB 1.665 40.632 39.000 -0.056 0.000 1.151 168 F HN 0.795 nan 8.300 nan 0.000 0.474 169 G N 1.902 110.769 108.800 0.111 0.000 2.562 169 G HA2 0.494 4.454 3.960 -0.000 0.000 0.275 169 G HA3 0.494 4.454 3.960 -0.000 0.000 0.275 169 G C -1.123 173.792 174.900 0.026 0.000 1.196 169 G CA -0.726 44.398 45.100 0.040 0.000 0.908 169 G HN 0.499 nan 8.290 nan 0.000 0.524 170 K N 1.281 121.662 120.400 -0.030 0.000 2.345 170 K HA 0.335 4.654 4.320 -0.000 0.000 0.255 170 K C -2.270 174.312 176.600 -0.030 0.000 0.934 170 K CA -1.321 54.925 56.287 -0.068 0.000 0.801 170 K CB 2.234 34.608 32.500 -0.209 0.000 1.137 170 K HN 0.418 nan 8.250 nan 0.000 0.424 171 P HA 0.064 nan 4.420 nan 0.000 0.268 171 P C -0.642 176.691 177.300 0.056 0.000 1.205 171 P CA -0.451 62.686 63.100 0.062 0.000 0.771 171 P CB 0.686 32.442 31.700 0.093 0.000 0.858 172 L N 2.560 123.819 121.223 0.059 0.000 2.326 172 L HA 0.224 4.564 4.340 -0.000 0.000 0.278 172 L C 0.649 177.366 176.870 -0.256 0.000 1.092 172 L CA -0.416 54.351 54.840 -0.123 0.000 0.810 172 L CB 0.397 42.297 42.059 -0.265 0.000 1.153 172 L HN 0.386 nan 8.230 nan 0.000 0.439 173 N N 4.061 122.690 118.700 -0.118 0.000 2.415 173 N HA 0.011 4.751 4.740 -0.000 0.000 0.250 173 N C 0.499 175.890 175.510 -0.198 0.000 1.127 173 N CA 0.184 53.203 53.050 -0.050 0.000 0.945 173 N CB 0.441 38.980 38.487 0.088 0.000 1.196 173 N HN 0.583 nan 8.380 nan 0.000 0.499 174 F N 1.332 121.176 119.950 -0.177 0.000 2.325 174 F HA -0.073 4.454 4.527 -0.000 0.000 0.299 174 F C 2.362 178.083 175.800 -0.131 0.000 1.090 174 F CA 0.815 58.566 58.000 -0.415 0.000 1.392 174 F CB -0.063 38.495 39.000 -0.736 0.000 1.053 174 F HN 0.398 nan 8.300 nan 0.000 0.521 175 T N 0.501 115.141 114.554 0.144 0.000 2.737 175 T HA -0.193 4.157 4.350 -0.000 0.000 0.265 175 T C 1.982 176.778 174.700 0.159 0.000 1.038 175 T CA 1.197 63.394 62.100 0.161 0.000 1.144 175 T CB -0.611 68.328 68.868 0.119 0.000 0.866 175 T HN 0.101 nan 8.240 nan 0.000 0.434 176 L N 1.146 122.463 121.223 0.157 0.000 2.017 176 L HA 0.053 4.393 4.340 -0.000 0.000 0.208 176 L C 2.216 179.262 176.870 0.294 0.000 1.073 176 L CA 1.453 56.426 54.840 0.221 0.000 0.745 176 L CB -0.998 41.218 42.059 0.261 0.000 0.894 176 L HN 0.195 nan 8.230 nan 0.000 0.432 177 L N -0.218 121.109 121.223 0.174 0.000 2.046 177 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 177 L C 2.491 179.479 176.870 0.197 0.000 1.077 177 L CA 2.205 57.036 54.840 -0.016 0.000 0.747 177 L CB -0.848 40.897 42.059 -0.523 0.000 0.896 177 L HN 0.560 nan 8.230 nan 0.000 0.432 178 E N -0.351 120.036 120.200 0.311 0.000 2.058 178 E HA -0.335 4.015 4.350 -0.000 0.000 0.194 178 E C 2.276 178.988 176.600 0.186 0.000 0.997 178 E CA 1.800 58.392 56.400 0.319 0.000 0.801 178 E CB -0.181 29.730 29.700 0.352 0.000 0.746 178 E HN 0.548 nan 8.360 nan 0.000 0.450 179 K N -0.414 120.088 120.400 0.170 0.000 1.985 179 K HA -0.139 4.181 4.320 -0.000 0.000 0.210 179 K C 2.151 178.842 176.600 0.153 0.000 1.047 179 K CA 2.228 58.593 56.287 0.131 0.000 0.932 179 K CB -0.226 32.344 32.500 0.117 0.000 0.716 179 K HN 0.124 nan 8.250 nan 0.000 0.439 180 T N 1.498 116.173 114.554 0.201 0.000 2.720 180 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 180 T C 1.842 176.668 174.700 0.211 0.000 1.037 180 T CA 1.596 63.827 62.100 0.219 0.000 1.144 180 T CB -0.243 68.831 68.868 0.344 0.000 0.864 180 T HN 0.279 nan 8.240 nan 0.000 0.444 181 I N 0.500 121.214 120.570 0.239 0.000 2.202 181 I HA -0.150 4.020 4.170 -0.000 0.000 0.242 181 I C 2.460 178.746 176.117 0.280 0.000 1.091 181 I CA 1.461 62.921 61.300 0.267 0.000 1.368 181 I CB -0.062 38.142 38.000 0.341 0.000 1.058 181 I HN 0.080 nan 8.210 nan 0.000 0.410 182 K N 0.105 120.674 120.400 0.281 0.000 2.063 182 K HA -0.291 4.029 4.320 -0.000 0.000 0.208 182 K C 2.101 178.774 176.600 0.121 0.000 1.048 182 K CA 1.969 58.378 56.287 0.204 0.000 0.928 182 K CB -0.330 32.221 32.500 0.086 0.000 0.713 182 K HN 0.543 nan 8.250 nan 0.000 0.442 183 Q N 1.024 120.889 119.800 0.109 0.000 2.083 183 Q HA -0.118 4.221 4.340 -0.000 0.000 0.198 183 Q C 1.996 178.042 176.000 0.076 0.000 0.969 183 Q CA 1.088 56.938 55.803 0.080 0.000 0.838 183 Q CB 0.035 28.820 28.738 0.078 0.000 0.900 183 Q HN 0.308 nan 8.270 nan 0.000 0.436 184 L N 0.390 121.671 121.223 0.096 0.000 2.395 184 L HA -0.056 4.284 4.340 -0.000 0.000 0.218 184 L C 2.297 179.216 176.870 0.082 0.000 1.130 184 L CA -0.043 54.849 54.840 0.087 0.000 0.826 184 L CB 0.029 42.150 42.059 0.103 0.000 0.941 184 L HN 0.083 nan 8.230 nan 0.000 0.451 185 V N -0.065 119.897 119.914 0.079 0.000 2.358 185 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 185 V C 2.088 178.199 176.094 0.028 0.000 1.047 185 V CA 1.711 64.036 62.300 0.041 0.000 1.035 185 V CB -0.218 31.556 31.823 -0.082 0.000 0.658 185 V HN 0.398 nan 8.190 nan 0.000 0.452 186 E N -0.525 119.692 120.200 0.029 0.000 2.481 186 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 186 E C 2.128 178.745 176.600 0.029 0.000 1.047 186 E CA 0.144 56.558 56.400 0.024 0.000 0.867 186 E CB -0.136 29.576 29.700 0.021 0.000 0.858 186 E HN 0.537 nan 8.360 nan 0.000 0.513 187 Q N 1.123 120.945 119.800 0.037 0.000 2.050 187 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 187 Q C 1.357 177.376 176.000 0.031 0.000 0.980 187 Q CA 1.244 57.068 55.803 0.035 0.000 0.840 187 Q CB 0.145 28.907 28.738 0.041 0.000 0.898 187 Q HN 0.072 nan 8.270 nan 0.000 0.424 188 K N 0.751 121.173 120.400 0.037 0.000 2.217 188 K HA 0.039 4.359 4.320 -0.000 0.000 0.202 188 K C 0.927 177.545 176.600 0.030 0.000 1.051 188 K CA 0.482 56.790 56.287 0.034 0.000 0.952 188 K CB 0.101 32.627 32.500 0.043 0.000 0.736 188 K HN 0.206 nan 8.250 nan 0.000 0.453 189 K N 0.000 120.418 120.400 0.029 0.000 2.780 189 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 189 K CA 0.000 56.301 56.287 0.023 0.000 0.838 189 K CB 0.000 32.511 32.500 0.018 0.000 1.064 189 K HN 0.000 nan 8.250 nan 0.000 0.543