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 2pqa_1_C DATA FIRST_RESID 44 DATA SEQUENCE QHIVPCTISQ LLSATLVDEV FRIGNVEISQ VTIVGIIRHA EKAPTNIVYK DATA SEQUENCE IDDMTAAPMD VRQWVDTDDT SSENTVVPPE TYVKVAGHLR SFQNKKSLVA DATA SEQUENCE FKIMPLEDMN EFTTHILEVI NAHMVLS 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 44 Q HA 0.000 nan 4.340 nan 0.000 0.214 44 Q C 0.000 175.972 176.000 -0.047 0.000 1.003 44 Q CA 0.000 55.773 55.803 -0.050 0.000 1.022 44 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 45 H N 1.316 120.369 119.070 -0.030 0.000 2.505 45 H HA 0.720 5.276 4.556 -0.000 0.000 0.351 45 H C -0.594 174.722 175.328 -0.021 0.000 1.151 45 H CA -0.462 55.573 56.048 -0.023 0.000 1.339 45 H CB 1.501 31.249 29.762 -0.024 0.000 1.483 45 H HN 0.056 nan 8.280 nan 0.000 0.558 46 I N 2.782 123.399 120.570 0.078 0.000 2.378 46 I HA 0.138 4.308 4.170 -0.000 0.000 0.291 46 I C -0.410 175.759 176.117 0.086 0.000 0.992 46 I CA -1.010 60.314 61.300 0.040 0.000 1.154 46 I CB 1.942 39.975 38.000 0.055 0.000 1.315 46 I HN 0.300 nan 8.210 nan 0.000 0.448 47 V N 8.572 128.524 119.914 0.062 0.000 2.370 47 V HA 0.332 4.451 4.120 -0.000 0.000 0.279 47 V C -2.102 174.052 176.094 0.099 0.000 1.029 47 V CA -1.790 60.542 62.300 0.053 0.000 0.870 47 V CB 1.339 33.157 31.823 -0.009 0.000 0.984 47 V HN 0.547 nan 8.190 nan 0.000 0.451 48 P HA 0.308 nan 4.420 nan 0.000 0.276 48 P C -0.704 176.710 177.300 0.190 0.000 1.235 48 P CA -0.096 63.090 63.100 0.143 0.000 0.772 48 P CB 0.888 32.545 31.700 -0.071 0.000 0.871 49 C N 1.904 121.346 119.300 0.237 0.000 3.080 49 C HA 0.661 5.121 4.460 -0.000 0.000 0.307 49 C C 0.442 175.531 174.990 0.165 0.000 1.311 49 C CA -0.154 58.989 59.018 0.208 0.000 1.533 49 C CB 2.254 30.115 27.740 0.201 0.000 1.970 49 C HN 0.664 nan 8.230 nan 0.000 0.467 50 T N -1.108 113.478 114.554 0.053 0.000 2.934 50 T HA 0.518 4.867 4.350 -0.000 0.000 0.283 50 T C 1.019 175.748 174.700 0.048 0.000 1.005 50 T CA -0.512 61.626 62.100 0.062 0.000 1.041 50 T CB 0.572 69.446 68.868 0.010 0.000 1.042 50 T HN 0.490 nan 8.240 nan 0.000 0.505 51 I N 1.538 122.139 120.570 0.052 0.000 2.423 51 I HA -0.212 3.957 4.170 -0.000 0.000 0.254 51 I C 2.783 178.908 176.117 0.014 0.000 1.151 51 I CA 1.661 62.980 61.300 0.031 0.000 1.421 51 I CB -0.355 37.663 38.000 0.030 0.000 1.079 51 I HN 0.884 nan 8.210 nan 0.000 0.431 52 S N -0.148 115.558 115.700 0.010 0.000 2.406 52 S HA -0.172 4.298 4.470 -0.000 0.000 0.228 52 S C 1.880 176.476 174.600 -0.007 0.000 1.020 52 S CA 0.571 58.772 58.200 0.001 0.000 0.965 52 S CB -0.333 62.866 63.200 -0.002 0.000 0.798 52 S HN 0.488 nan 8.310 nan 0.000 0.488 53 Q N 0.967 120.754 119.800 -0.021 0.000 2.046 53 Q HA 0.088 4.428 4.340 -0.000 0.000 0.200 53 Q C 2.281 178.286 176.000 0.007 0.000 0.975 53 Q CA 1.525 57.316 55.803 -0.019 0.000 0.836 53 Q CB -0.446 28.252 28.738 -0.067 0.000 0.896 53 Q HN 0.525 nan 8.270 nan 0.000 0.428 54 L N 0.286 121.508 121.223 -0.000 0.000 1.989 54 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 54 L C 2.401 179.244 176.870 -0.045 0.000 1.071 54 L CA 1.030 55.847 54.840 -0.039 0.000 0.749 54 L CB -0.526 41.510 42.059 -0.038 0.000 0.890 54 L HN 0.275 nan 8.230 nan 0.000 0.431 55 L N -0.133 121.080 121.223 -0.016 0.000 2.089 55 L HA -0.260 4.080 4.340 -0.000 0.000 0.213 55 L C 2.430 179.309 176.870 0.016 0.000 1.079 55 L CA 1.861 56.701 54.840 -0.001 0.000 0.758 55 L CB -0.292 41.772 42.059 0.007 0.000 0.891 55 L HN 0.410 nan 8.230 nan 0.000 0.433 56 S N -1.224 114.488 115.700 0.020 0.000 2.582 56 S HA 0.372 4.841 4.470 -0.000 0.000 0.234 56 S C 0.674 175.312 174.600 0.063 0.000 0.961 56 S CA -0.211 58.012 58.200 0.038 0.000 0.953 56 S CB -0.031 63.185 63.200 0.028 0.000 0.800 56 S HN 0.220 nan 8.310 nan 0.000 0.471 57 A N 2.165 125.028 122.820 0.072 0.000 2.425 57 A HA 0.543 4.863 4.320 -0.000 0.000 0.242 57 A C 0.795 178.510 177.584 0.218 0.000 1.077 57 A CA -0.005 52.116 52.037 0.140 0.000 0.781 57 A CB -0.036 19.035 19.000 0.118 0.000 1.020 57 A HN 0.668 nan 8.150 nan 0.000 0.494 58 T N -0.621 114.065 114.554 0.219 0.000 2.944 58 T HA 0.624 4.974 4.350 -0.000 0.000 0.284 58 T C -0.568 174.231 174.700 0.165 0.000 1.010 58 T CA -0.658 61.544 62.100 0.171 0.000 1.025 58 T CB 1.173 70.097 68.868 0.093 0.000 1.079 58 T HN 0.789 nan 8.240 nan 0.000 0.516 59 L N 2.245 123.478 121.223 0.017 0.000 2.409 59 L HA 0.651 4.991 4.340 -0.000 0.000 0.272 59 L C 0.208 176.997 176.870 -0.135 0.000 0.980 59 L CA -0.451 54.264 54.840 -0.208 0.000 0.826 59 L CB 1.786 43.636 42.059 -0.349 0.000 1.268 59 L HN 0.781 nan 8.230 nan 0.000 0.407 60 V N 0.162 119.990 119.914 -0.144 0.000 3.415 60 V HA 0.383 4.503 4.120 -0.000 0.000 0.204 60 V C 0.972 177.016 176.094 -0.083 0.000 1.365 60 V CA 0.572 62.822 62.300 -0.084 0.000 1.310 60 V CB 0.031 31.828 31.823 -0.043 0.000 1.231 60 V HN 0.604 nan 8.190 nan 0.000 0.538 61 D N 1.043 121.390 120.400 -0.088 0.000 2.333 61 D HA 0.101 4.741 4.640 -0.000 0.000 0.208 61 D C 0.858 177.124 176.300 -0.056 0.000 0.984 61 D CA 0.525 54.491 54.000 -0.058 0.000 0.873 61 D CB 0.175 40.950 40.800 -0.041 0.000 0.935 61 D HN 0.687 nan 8.370 nan 0.000 0.521 62 E N 0.645 120.799 120.200 -0.078 0.000 2.069 62 E HA 0.164 4.514 4.350 -0.000 0.000 0.254 62 E C -0.796 175.679 176.600 -0.208 0.000 1.088 62 E CA -0.304 56.011 56.400 -0.140 0.000 1.017 62 E CB 1.631 31.250 29.700 -0.136 0.000 1.226 62 E HN -0.032 nan 8.360 nan 0.000 0.458 63 V N 2.293 122.107 119.914 -0.168 0.000 2.863 63 V HA 0.371 4.491 4.120 -0.000 0.000 0.307 63 V C -0.605 175.365 176.094 -0.207 0.000 1.061 63 V CA -0.358 61.862 62.300 -0.133 0.000 1.024 63 V CB 0.835 32.638 31.823 -0.034 0.000 1.049 63 V HN 0.345 nan 8.190 nan 0.000 0.471 64 F N 4.622 124.582 119.950 0.017 0.000 2.404 64 F HA 0.662 5.189 4.527 -0.000 0.000 0.339 64 F C 0.615 176.430 175.800 0.026 0.000 1.105 64 F CA -0.367 57.649 58.000 0.026 0.000 1.087 64 F CB 1.397 40.417 39.000 0.033 0.000 1.143 64 F HN 0.311 nan 8.300 nan 0.000 0.491 65 R N 3.652 124.303 120.500 0.251 0.000 2.575 65 R HA 0.544 4.884 4.340 -0.000 0.000 0.293 65 R C -1.408 174.984 176.300 0.153 0.000 0.983 65 R CA -0.791 55.404 56.100 0.157 0.000 0.887 65 R CB 2.271 32.630 30.300 0.099 0.000 1.184 65 R HN 0.592 nan 8.270 nan 0.000 0.445 66 I N 3.437 124.089 120.570 0.137 0.000 2.307 66 I HA 0.237 4.407 4.170 -0.000 0.000 0.287 66 I C 1.172 177.363 176.117 0.123 0.000 1.054 66 I CA 0.297 61.678 61.300 0.135 0.000 1.218 66 I CB 1.163 39.273 38.000 0.183 0.000 1.398 66 I HN 0.960 nan 8.210 nan 0.000 0.475 67 G N 5.650 114.505 108.800 0.092 0.000 2.660 67 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.321 67 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.321 67 G C 0.801 175.742 174.900 0.068 0.000 1.246 67 G CA 1.088 46.232 45.100 0.073 0.000 1.000 67 G HN 0.629 nan 8.290 nan 0.000 0.550 68 N N -0.366 118.371 118.700 0.061 0.000 2.109 68 N HA 0.112 4.852 4.740 -0.000 0.000 0.188 68 N C 1.255 176.793 175.510 0.047 0.000 1.034 68 N CA 0.828 53.907 53.050 0.047 0.000 0.846 68 N CB 0.141 38.649 38.487 0.036 0.000 1.010 68 N HN 0.499 nan 8.380 nan 0.000 0.425 69 V N 2.963 122.906 119.914 0.048 0.000 2.521 69 V HA -0.010 4.110 4.120 -0.000 0.000 0.286 69 V C -0.111 176.016 176.094 0.056 0.000 1.034 69 V CA -0.372 61.947 62.300 0.032 0.000 1.045 69 V CB 0.324 32.132 31.823 -0.025 0.000 0.974 69 V HN 0.272 nan 8.190 nan 0.000 0.480 70 E N 7.309 127.544 120.200 0.058 0.000 2.373 70 E HA 0.506 4.856 4.350 -0.000 0.000 0.267 70 E C -0.791 175.847 176.600 0.063 0.000 1.032 70 E CA -0.350 56.092 56.400 0.070 0.000 0.889 70 E CB 1.051 30.783 29.700 0.054 0.000 0.984 70 E HN 0.649 nan 8.360 nan 0.000 0.425 71 I N 2.565 123.189 120.570 0.090 0.000 2.656 71 I HA 0.195 4.365 4.170 -0.000 0.000 0.292 71 I C -0.027 176.135 176.117 0.076 0.000 1.144 71 I CA -0.422 60.914 61.300 0.060 0.000 1.038 71 I CB 2.101 40.144 38.000 0.072 0.000 1.244 71 I HN 0.753 nan 8.210 nan 0.000 0.420 72 S N 3.281 118.966 115.700 -0.025 0.000 4.403 72 S HA 0.249 4.719 4.470 -0.000 0.000 0.183 72 S C -0.182 174.331 174.600 -0.143 0.000 1.070 72 S CA -0.010 58.151 58.200 -0.064 0.000 1.145 72 S CB 0.369 63.480 63.200 -0.148 0.000 1.585 72 S HN 0.634 nan 8.310 nan 0.000 0.634 73 Q N 1.397 121.065 119.800 -0.220 0.000 2.288 73 Q HA 0.588 4.927 4.340 -0.000 0.000 0.254 73 Q C -1.336 174.654 176.000 -0.017 0.000 0.932 73 Q CA -0.125 55.608 55.803 -0.115 0.000 0.902 73 Q CB 1.743 30.394 28.738 -0.146 0.000 1.203 73 Q HN 0.353 nan 8.270 nan 0.000 0.415 74 V N 0.959 120.916 119.914 0.072 0.000 3.077 74 V HA 0.392 4.511 4.120 -0.000 0.000 0.299 74 V C -0.644 175.529 176.094 0.132 0.000 1.276 74 V CA -0.830 61.526 62.300 0.094 0.000 0.993 74 V CB 2.351 34.221 31.823 0.078 0.000 1.076 74 V HN 0.795 nan 8.190 nan 0.000 0.434 75 T N 4.032 118.684 114.554 0.163 0.000 2.863 75 T HA 0.867 5.217 4.350 -0.000 0.000 0.285 75 T C -0.966 173.856 174.700 0.202 0.000 1.009 75 T CA -0.370 61.833 62.100 0.172 0.000 0.989 75 T CB 1.036 70.019 68.868 0.193 0.000 1.004 75 T HN 0.804 nan 8.240 nan 0.000 0.455 76 I N 0.929 121.529 120.570 0.049 0.000 2.865 76 I HA 0.871 5.040 4.170 -0.000 0.000 0.302 76 I C -1.523 174.471 176.117 -0.204 0.000 1.140 76 I CA -1.244 60.056 61.300 0.000 0.000 1.021 76 I CB 2.404 40.442 38.000 0.063 0.000 1.233 76 I HN 0.305 nan 8.210 nan 0.000 0.427 77 V N 3.433 123.224 119.914 -0.205 0.000 2.444 77 V HA 0.952 5.072 4.120 -0.000 0.000 0.294 77 V C 0.350 176.520 176.094 0.127 0.000 1.022 77 V CA 0.083 62.349 62.300 -0.057 0.000 0.850 77 V CB 1.005 32.807 31.823 -0.034 0.000 0.992 77 V HN 1.156 nan 8.190 nan 0.000 0.426 78 G N 3.444 112.281 108.800 0.061 0.000 2.606 78 G HA2 0.656 4.616 3.960 -0.000 0.000 0.300 78 G HA3 0.656 4.616 3.960 -0.000 0.000 0.300 78 G C -1.873 172.798 174.900 -0.382 0.000 1.360 78 G CA -0.654 44.409 45.100 -0.063 0.000 0.783 78 G HN 0.737 nan 8.290 nan 0.000 0.484 79 I N 0.200 120.413 120.570 -0.596 0.000 2.412 79 I HA 0.552 4.722 4.170 -0.000 0.000 0.296 79 I C -0.103 175.808 176.117 -0.344 0.000 0.987 79 I CA -1.272 59.604 61.300 -0.706 0.000 1.180 79 I CB 1.090 38.491 38.000 -0.998 0.000 1.340 79 I HN 0.375 nan 8.210 nan 0.000 0.455 80 I N 8.307 128.710 120.570 -0.279 0.000 2.494 80 I HA 0.096 4.266 4.170 -0.000 0.000 0.289 80 I C 0.979 177.042 176.117 -0.091 0.000 1.106 80 I CA -0.153 61.049 61.300 -0.164 0.000 1.369 80 I CB 0.241 38.134 38.000 -0.178 0.000 1.410 80 I HN 0.698 nan 8.210 nan 0.000 0.523 81 R N 3.865 124.348 120.500 -0.030 0.000 2.112 81 R HA 0.149 4.489 4.340 -0.000 0.000 0.216 81 R C 0.608 176.966 176.300 0.098 0.000 1.080 81 R CA 0.815 56.922 56.100 0.012 0.000 0.996 81 R CB -0.024 30.283 30.300 0.012 0.000 0.902 81 R HN 0.613 nan 8.270 nan 0.000 0.449 82 H N -1.193 117.887 119.070 0.016 0.000 2.974 82 H HA 0.527 5.082 4.556 -0.000 0.000 0.366 82 H C -1.791 173.579 175.328 0.069 0.000 1.155 82 H CA -0.547 55.514 56.048 0.022 0.000 1.186 82 H CB 2.409 32.169 29.762 -0.003 0.000 1.799 82 H HN 0.053 nan 8.280 nan 0.000 0.541 83 A N 4.180 126.725 122.820 -0.458 0.000 2.357 83 A HA 0.333 4.653 4.320 -0.000 0.000 0.295 83 A C -0.695 176.606 177.584 -0.471 0.000 1.121 83 A CA -0.688 51.155 52.037 -0.322 0.000 0.742 83 A CB 1.233 20.145 19.000 -0.148 0.000 1.181 83 A HN 0.695 nan 8.150 nan 0.000 0.454 84 E N 2.061 122.107 120.200 -0.257 0.000 2.183 84 E HA 0.346 4.695 4.350 -0.000 0.000 0.271 84 E C -0.885 175.589 176.600 -0.210 0.000 0.919 84 E CA -0.642 55.676 56.400 -0.136 0.000 0.781 84 E CB 1.001 30.738 29.700 0.061 0.000 1.140 84 E HN 0.530 nan 8.360 nan 0.000 0.402 85 K N 2.325 122.626 120.400 -0.165 0.000 2.250 85 K HA 0.308 4.628 4.320 -0.000 0.000 0.285 85 K C -0.263 176.263 176.600 -0.124 0.000 1.097 85 K CA -0.265 55.926 56.287 -0.161 0.000 0.913 85 K CB 1.192 33.616 32.500 -0.126 0.000 1.179 85 K HN 0.418 nan 8.250 nan 0.000 0.462 86 A N 4.176 126.905 122.820 -0.151 0.000 2.272 86 A HA 0.322 4.641 4.320 -0.000 0.000 0.275 86 A C -1.405 176.118 177.584 -0.102 0.000 1.096 86 A CA -1.290 50.676 52.037 -0.119 0.000 0.822 86 A CB -0.044 18.869 19.000 -0.146 0.000 1.088 86 A HN 0.498 nan 8.150 nan 0.000 0.495 87 P HA -0.127 nan 4.420 nan 0.000 0.216 87 P C 1.132 178.408 177.300 -0.041 0.000 1.150 87 P CA 2.404 65.477 63.100 -0.046 0.000 0.843 87 P CB 0.170 31.853 31.700 -0.028 0.000 0.787 88 T N -6.612 107.910 114.554 -0.053 0.000 3.016 88 T HA 0.212 4.562 4.350 -0.000 0.000 0.271 88 T C 0.274 174.927 174.700 -0.078 0.000 0.968 88 T CA -0.212 61.884 62.100 -0.006 0.000 0.891 88 T CB -0.429 68.481 68.868 0.069 0.000 1.149 88 T HN 0.202 nan 8.240 nan 0.000 0.524 89 N N 0.177 118.721 118.700 -0.259 0.000 3.106 89 N HA 0.446 5.186 4.740 -0.000 0.000 0.253 89 N C -1.665 173.575 175.510 -0.450 0.000 1.506 89 N CA -1.156 51.568 53.050 -0.543 0.000 0.876 89 N CB 0.358 38.107 38.487 -1.231 0.000 1.452 89 N HN -0.029 nan 8.380 nan 0.000 0.542 90 I N 0.771 121.024 120.570 -0.528 0.000 2.353 90 I HA 0.396 4.566 4.170 -0.000 0.000 0.293 90 I C -0.301 175.491 176.117 -0.543 0.000 0.992 90 I CA -0.940 60.047 61.300 -0.523 0.000 1.268 90 I CB 1.059 38.681 38.000 -0.631 0.000 1.387 90 I HN 0.372 nan 8.210 nan 0.000 0.478 91 V N 7.621 127.270 119.914 -0.442 0.000 2.370 91 V HA 0.339 4.459 4.120 -0.000 0.000 0.279 91 V C -0.518 175.397 176.094 -0.299 0.000 1.029 91 V CA -0.579 61.543 62.300 -0.297 0.000 0.870 91 V CB 0.974 32.704 31.823 -0.156 0.000 0.984 91 V HN 0.462 nan 8.190 nan 0.000 0.451 92 Y N 3.085 123.343 120.300 -0.070 0.000 2.420 92 Y HA 0.503 5.053 4.550 -0.000 0.000 0.334 92 Y C 0.530 176.423 175.900 -0.011 0.000 1.094 92 Y CA -0.835 57.241 58.100 -0.042 0.000 1.126 92 Y CB 1.965 40.387 38.460 -0.063 0.000 1.217 92 Y HN 0.439 nan 8.280 nan 0.000 0.462 93 K N 4.387 124.909 120.400 0.202 0.000 2.334 93 K HA 0.480 4.800 4.320 -0.000 0.000 0.265 93 K C -1.162 175.474 176.600 0.059 0.000 1.039 93 K CA -0.157 56.195 56.287 0.107 0.000 0.920 93 K CB 0.929 33.479 32.500 0.084 0.000 1.160 93 K HN 0.511 nan 8.250 nan 0.000 0.451 94 I N 1.820 122.404 120.570 0.022 0.000 2.412 94 I HA 0.200 4.370 4.170 -0.000 0.000 0.296 94 I C -0.559 175.536 176.117 -0.038 0.000 0.987 94 I CA -0.655 60.623 61.300 -0.038 0.000 1.180 94 I CB 1.663 39.632 38.000 -0.052 0.000 1.340 94 I HN 0.509 nan 8.210 nan 0.000 0.455 95 D N 5.112 125.466 120.400 -0.077 0.000 2.421 95 D HA 0.245 4.885 4.640 -0.000 0.000 0.254 95 D C -0.790 175.477 176.300 -0.055 0.000 1.238 95 D CA -0.457 53.508 54.000 -0.057 0.000 0.919 95 D CB 0.993 41.751 40.800 -0.071 0.000 1.152 95 D HN 0.509 nan 8.370 nan 0.000 0.552 96 D N 1.788 122.198 120.400 0.018 0.000 2.469 96 D HA 0.189 4.829 4.640 -0.000 0.000 0.278 96 D C 1.068 177.413 176.300 0.075 0.000 1.231 96 D CA -0.390 53.665 54.000 0.093 0.000 1.075 96 D CB 0.595 41.481 40.800 0.144 0.000 1.121 96 D HN 0.123 nan 8.370 nan 0.000 0.571 97 M N -0.326 119.337 119.600 0.105 0.000 2.333 97 M HA 0.064 4.544 4.480 -0.000 0.000 0.257 97 M C 1.319 177.651 176.300 0.054 0.000 1.078 97 M CA 0.272 55.617 55.300 0.074 0.000 1.005 97 M CB -0.285 32.372 32.600 0.095 0.000 1.444 97 M HN 0.653 nan 8.290 nan 0.000 0.496 98 T N -1.481 113.105 114.554 0.054 0.000 3.085 98 T HA 0.412 4.762 4.350 -0.000 0.000 0.263 98 T C 0.783 175.497 174.700 0.024 0.000 1.127 98 T CA 0.745 62.867 62.100 0.037 0.000 1.103 98 T CB 0.144 69.033 68.868 0.035 0.000 0.921 98 T HN 0.336 nan 8.240 nan 0.000 0.510 99 A N 0.285 123.119 122.820 0.023 0.000 2.573 99 A HA 0.815 5.135 4.320 -0.000 0.000 0.310 99 A C -0.639 176.952 177.584 0.012 0.000 1.142 99 A CA -0.652 51.394 52.037 0.015 0.000 0.620 99 A CB 0.127 19.135 19.000 0.013 0.000 1.382 99 A HN 0.753 nan 8.150 nan 0.000 0.545 100 A N 0.262 123.086 122.820 0.007 0.000 2.366 100 A HA 0.658 4.978 4.320 -0.000 0.000 0.249 100 A C -2.400 175.185 177.584 0.002 0.000 1.084 100 A CA -0.949 51.090 52.037 0.003 0.000 0.794 100 A CB -0.930 18.070 19.000 -0.000 0.000 1.034 100 A HN 0.489 nan 8.150 nan 0.000 0.491 101 P HA 0.219 nan 4.420 nan 0.000 0.269 101 P C -0.358 176.946 177.300 0.006 0.000 1.215 101 P CA 0.052 63.152 63.100 -0.001 0.000 0.780 101 P CB 0.405 32.104 31.700 -0.002 0.000 0.898 102 M N 1.688 121.295 119.600 0.011 0.000 2.436 102 M HA 0.334 4.814 4.480 -0.000 0.000 0.331 102 M C -0.935 175.381 176.300 0.027 0.000 1.135 102 M CA -0.747 54.563 55.300 0.017 0.000 0.987 102 M CB 1.237 33.847 32.600 0.016 0.000 1.687 102 M HN 0.107 nan 8.290 nan 0.000 0.445 103 D N 3.148 123.564 120.400 0.027 0.000 2.424 103 D HA 0.322 4.962 4.640 -0.000 0.000 0.244 103 D C -0.908 175.414 176.300 0.037 0.000 1.134 103 D CA 0.268 54.286 54.000 0.031 0.000 0.881 103 D CB 1.101 41.913 40.800 0.020 0.000 1.191 103 D HN 0.370 nan 8.370 nan 0.000 0.445 104 V N 3.259 123.205 119.914 0.053 0.000 2.577 104 V HA 0.347 4.466 4.120 -0.000 0.000 0.303 104 V C 0.154 176.251 176.094 0.006 0.000 1.042 104 V CA -0.853 61.481 62.300 0.058 0.000 0.872 104 V CB 2.067 33.948 31.823 0.096 0.000 0.998 104 V HN 0.335 nan 8.190 nan 0.000 0.423 105 R N 2.726 123.175 120.500 -0.084 0.000 2.312 105 R HA 0.667 5.007 4.340 -0.000 0.000 0.311 105 R C -0.685 175.388 176.300 -0.380 0.000 1.004 105 R CA -0.455 55.450 56.100 -0.325 0.000 0.902 105 R CB 1.466 31.520 30.300 -0.409 0.000 1.073 105 R HN 0.733 nan 8.270 nan 0.000 0.457 106 Q N 2.953 122.445 119.800 -0.514 0.000 2.397 106 Q HA 0.353 4.693 4.340 -0.000 0.000 0.275 106 Q C -1.762 173.968 176.000 -0.448 0.000 1.090 106 Q CA -0.521 55.121 55.803 -0.269 0.000 0.809 106 Q CB 1.324 30.084 28.738 0.035 0.000 1.362 106 Q HN 0.518 nan 8.270 nan 0.000 0.431 107 W N 4.124 125.372 121.300 -0.087 0.000 2.520 107 W HA 0.650 5.310 4.660 -0.000 0.000 0.323 107 W C -0.799 175.692 176.519 -0.046 0.000 1.062 107 W CA -0.813 56.484 57.345 -0.080 0.000 1.215 107 W CB 1.853 31.250 29.460 -0.104 0.000 1.340 107 W HN 0.567 nan 8.180 nan 0.000 0.516 108 V N 0.134 120.121 119.914 0.122 0.000 2.577 108 V HA 0.292 4.412 4.120 -0.000 0.000 0.303 108 V C -0.634 175.501 176.094 0.068 0.000 1.042 108 V CA -0.874 61.472 62.300 0.076 0.000 0.872 108 V CB 1.831 33.671 31.823 0.028 0.000 0.998 108 V HN 0.448 nan 8.190 nan 0.000 0.423 109 D N 3.379 123.816 120.400 0.062 0.000 2.352 109 D HA 0.219 4.859 4.640 -0.000 0.000 0.245 109 D C 1.165 177.483 176.300 0.029 0.000 1.224 109 D CA 0.575 54.602 54.000 0.044 0.000 0.879 109 D CB 1.765 42.588 40.800 0.039 0.000 1.057 109 D HN 0.758 nan 8.370 nan 0.000 0.491 110 T N 2.585 117.152 114.554 0.021 0.000 2.915 110 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 110 T C 1.225 175.931 174.700 0.011 0.000 1.071 110 T CA 0.931 63.037 62.100 0.011 0.000 1.132 110 T CB 0.034 68.904 68.868 0.003 0.000 0.878 110 T HN 0.420 nan 8.240 nan 0.000 0.479 111 D N 0.943 121.351 120.400 0.013 0.000 2.104 111 D HA -0.061 4.578 4.640 -0.000 0.000 0.194 111 D C 0.017 176.324 176.300 0.011 0.000 0.994 111 D CA 1.070 55.077 54.000 0.011 0.000 0.830 111 D CB -0.104 40.703 40.800 0.011 0.000 0.959 111 D HN 0.419 nan 8.370 nan 0.000 0.452 112 D N 0.014 120.423 120.400 0.015 0.000 2.317 112 D HA 0.087 4.727 4.640 -0.000 0.000 0.234 112 D C -0.146 176.164 176.300 0.016 0.000 1.112 112 D CA -0.052 53.957 54.000 0.015 0.000 0.840 112 D CB 1.332 42.143 40.800 0.018 0.000 1.078 112 D HN -0.101 nan 8.370 nan 0.000 0.486 113 T N -0.904 113.659 114.554 0.013 0.000 3.781 113 T HA 0.102 4.452 4.350 -0.000 0.000 0.286 113 T C 0.583 175.292 174.700 0.015 0.000 1.277 113 T CA -0.747 61.361 62.100 0.013 0.000 1.136 113 T CB -0.235 68.639 68.868 0.010 0.000 1.202 113 T HN 0.023 nan 8.240 nan 0.000 0.884 114 S N 2.425 118.137 115.700 0.019 0.000 3.054 114 S HA 0.213 4.683 4.470 -0.000 0.000 0.243 114 S C 0.574 175.186 174.600 0.019 0.000 1.013 114 S CA 0.097 58.310 58.200 0.021 0.000 1.119 114 S CB -1.057 62.159 63.200 0.027 0.000 0.838 114 S HN 1.027 nan 8.310 nan 0.000 0.505 115 S N 1.356 117.065 115.700 0.016 0.000 3.740 115 S HA -0.121 4.349 4.470 -0.000 0.000 0.713 115 S C 0.629 175.237 174.600 0.014 0.000 0.505 115 S CA 0.492 58.700 58.200 0.014 0.000 1.448 115 S CB -1.269 61.939 63.200 0.014 0.000 0.874 115 S HN 0.653 nan 8.310 nan 0.000 1.048 116 E N 1.558 121.765 120.200 0.012 0.000 4.540 116 E HA -0.350 4.000 4.350 -0.000 0.000 0.175 116 E C 1.167 177.775 176.600 0.013 0.000 1.236 116 E CA 1.839 58.245 56.400 0.010 0.000 2.396 116 E CB -2.255 27.450 29.700 0.008 0.000 1.797 116 E HN 0.735 nan 8.360 nan 0.000 0.437 117 N N 1.569 120.279 118.700 0.017 0.000 1.409 117 N HA -0.346 4.393 4.740 -0.000 0.000 0.113 117 N C 1.221 176.747 175.510 0.027 0.000 0.398 117 N CA 3.485 56.550 53.050 0.024 0.000 0.788 117 N CB -1.453 37.053 38.487 0.031 0.000 0.637 117 N HN 0.670 nan 8.380 nan 0.000 1.398 118 T N -0.527 114.041 114.554 0.023 0.000 13.885 118 T HA -0.285 4.064 4.350 -0.000 0.000 0.414 118 T C 0.356 175.075 174.700 0.032 0.000 1.445 118 T CA 1.579 63.689 62.100 0.018 0.000 2.305 118 T CB -1.091 67.781 68.868 0.008 0.000 2.728 118 T HN 0.440 nan 8.240 nan 0.000 0.311 119 V N 2.342 122.273 119.914 0.028 0.000 2.472 119 V HA 0.583 4.703 4.120 -0.000 0.000 0.290 119 V C 0.013 176.161 176.094 0.089 0.000 1.037 119 V CA -0.752 61.588 62.300 0.066 0.000 0.908 119 V CB 1.458 33.276 31.823 -0.008 0.000 0.985 119 V HN 0.727 nan 8.190 nan 0.000 0.454 120 V N 9.331 129.344 119.914 0.166 0.000 2.555 120 V HA 0.279 4.398 4.120 -0.000 0.000 0.286 120 V C -1.934 174.191 176.094 0.051 0.000 1.044 120 V CA -1.161 61.170 62.300 0.052 0.000 1.026 120 V CB 0.873 32.650 31.823 -0.076 0.000 0.981 120 V HN 0.867 nan 8.190 nan 0.000 0.480 121 P HA 0.188 nan 4.420 nan 0.000 0.272 121 P C -2.172 175.112 177.300 -0.027 0.000 1.230 121 P CA -1.501 61.593 63.100 -0.011 0.000 0.788 121 P CB -0.007 31.682 31.700 -0.018 0.000 0.949 122 P HA 0.025 nan 4.420 nan 0.000 0.258 122 P C 0.021 177.289 177.300 -0.054 0.000 1.403 122 P CA 0.896 63.973 63.100 -0.038 0.000 0.826 122 P CB 0.200 31.876 31.700 -0.040 0.000 1.414 123 E N -0.405 119.757 120.200 -0.063 0.000 3.191 123 E HA 0.165 4.515 4.350 -0.000 0.000 0.192 123 E C -0.439 176.106 176.600 -0.093 0.000 0.972 123 E CA 0.075 56.429 56.400 -0.077 0.000 1.266 123 E CB 0.919 30.592 29.700 -0.045 0.000 1.076 123 E HN 0.082 nan 8.360 nan 0.000 0.462 124 T N 0.120 114.599 114.554 -0.126 0.000 2.829 124 T HA 0.419 4.768 4.350 -0.000 0.000 0.280 124 T C -0.225 174.372 174.700 -0.171 0.000 0.999 124 T CA -0.445 61.597 62.100 -0.097 0.000 0.983 124 T CB 1.173 69.993 68.868 -0.080 0.000 0.968 124 T HN -0.027 nan 8.240 nan 0.000 0.446 125 Y N 2.153 122.379 120.300 -0.122 0.000 2.377 125 Y HA 0.437 4.986 4.550 -0.001 0.000 0.330 125 Y C 0.619 176.449 175.900 -0.115 0.000 1.108 125 Y CA -0.143 57.875 58.100 -0.136 0.000 1.308 125 Y CB 0.693 39.047 38.460 -0.176 0.000 1.216 125 Y HN 0.483 nan 8.280 nan 0.000 0.518 126 V N 1.267 121.185 119.914 0.006 0.000 2.876 126 V HA 0.585 4.704 4.120 -0.000 0.000 0.312 126 V C -1.008 175.073 176.094 -0.020 0.000 1.085 126 V CA -1.588 60.687 62.300 -0.042 0.000 0.945 126 V CB 1.938 33.668 31.823 -0.154 0.000 1.017 126 V HN 0.652 nan 8.190 nan 0.000 0.428 127 K N 2.086 122.470 120.400 -0.027 0.000 2.185 127 K HA 0.787 5.107 4.320 -0.000 0.000 0.269 127 K C -1.440 175.137 176.600 -0.038 0.000 0.987 127 K CA -0.543 55.714 56.287 -0.051 0.000 0.865 127 K CB 1.857 34.336 32.500 -0.036 0.000 1.090 127 K HN 0.725 nan 8.250 nan 0.000 0.450 128 V N 2.696 122.589 119.914 -0.034 0.000 2.604 128 V HA 0.675 4.795 4.120 -0.000 0.000 0.305 128 V C -0.786 175.342 176.094 0.056 0.000 1.043 128 V CA -0.876 61.431 62.300 0.010 0.000 0.888 128 V CB 1.612 33.435 31.823 0.001 0.000 0.995 128 V HN 0.942 nan 8.190 nan 0.000 0.429 129 A N 2.932 125.815 122.820 0.105 0.000 2.343 129 A HA 1.034 5.354 4.320 -0.000 0.000 0.316 129 A C 0.055 177.785 177.584 0.243 0.000 1.104 129 A CA 0.144 52.274 52.037 0.154 0.000 0.768 129 A CB 1.713 20.797 19.000 0.140 0.000 1.213 129 A HN 1.499 nan 8.150 nan 0.000 0.456 130 G N 0.500 109.475 108.800 0.291 0.000 2.340 130 G HA2 0.507 4.467 3.960 -0.000 0.000 0.299 130 G HA3 0.507 4.467 3.960 -0.000 0.000 0.299 130 G C -1.960 173.234 174.900 0.490 0.000 1.291 130 G CA -0.803 44.556 45.100 0.430 0.000 0.841 130 G HN 0.806 nan 8.290 nan 0.000 0.500 131 H N -0.702 118.523 119.070 0.258 0.000 2.457 131 H HA 0.606 5.162 4.556 0.000 0.000 0.335 131 H C -0.084 175.309 175.328 0.110 0.000 1.115 131 H CA -0.810 55.347 56.048 0.182 0.000 1.219 131 H CB 1.768 31.671 29.762 0.235 0.000 1.471 131 H HN 0.473 nan 8.280 nan 0.000 0.491 132 L N 3.846 125.151 121.223 0.136 0.000 2.361 132 L HA 0.260 4.600 4.340 -0.000 0.000 0.278 132 L C -0.182 176.718 176.870 0.051 0.000 1.113 132 L CA 0.062 54.876 54.840 -0.044 0.000 0.849 132 L CB -0.144 41.708 42.059 -0.345 0.000 1.155 132 L HN 0.437 nan 8.230 nan 0.000 0.452 133 R N 3.025 123.580 120.500 0.091 0.000 2.873 133 R HA 0.640 4.980 4.340 -0.000 0.000 0.264 133 R C -1.013 175.424 176.300 0.228 0.000 1.026 133 R CA -0.822 55.411 56.100 0.223 0.000 1.002 133 R CB 1.843 32.262 30.300 0.198 0.000 1.174 133 R HN 0.619 nan 8.270 nan 0.000 0.488 134 S N 0.910 116.823 115.700 0.354 0.000 2.720 134 S HA 0.420 4.889 4.470 -0.000 0.000 0.278 134 S C -1.025 173.789 174.600 0.357 0.000 1.172 134 S CA -0.525 57.885 58.200 0.349 0.000 1.019 134 S CB 0.569 64.070 63.200 0.501 0.000 1.049 134 S HN 0.485 nan 8.310 nan 0.000 0.483 135 F N 3.700 123.716 119.950 0.110 0.000 2.414 135 F HA 0.514 5.040 4.527 -0.001 0.000 0.215 135 F C 0.958 176.795 175.800 0.062 0.000 1.071 135 F CA 0.449 58.497 58.000 0.080 0.000 1.042 135 F CB -0.252 38.786 39.000 0.065 0.000 1.308 135 F HN 0.494 nan 8.300 nan 0.000 0.639 136 Q N 2.672 122.175 119.800 -0.495 0.000 2.945 136 Q HA 0.043 4.383 4.340 -0.000 0.000 0.323 136 Q C 0.076 175.966 176.000 -0.183 0.000 1.188 136 Q CA 0.253 55.739 55.803 -0.528 0.000 0.929 136 Q CB -1.275 27.140 28.738 -0.539 0.000 1.531 136 Q HN 0.665 nan 8.270 nan 0.000 0.444 137 N N 0.723 119.380 118.700 -0.072 0.000 2.708 137 N HA -0.217 4.522 4.740 -0.000 0.000 0.251 137 N C -0.707 174.823 175.510 0.034 0.000 1.123 137 N CA 0.601 53.657 53.050 0.010 0.000 0.739 137 N CB -0.146 38.337 38.487 -0.006 0.000 1.113 137 N HN 0.250 nan 8.380 nan 0.000 0.561 138 K N 1.311 121.739 120.400 0.047 0.000 2.235 138 K HA 0.308 4.628 4.320 -0.000 0.000 0.266 138 K C -0.525 176.141 176.600 0.109 0.000 0.980 138 K CA -0.518 55.809 56.287 0.067 0.000 0.849 138 K CB 0.937 33.472 32.500 0.059 0.000 1.098 138 K HN 0.035 nan 8.250 nan 0.000 0.445 139 K N 1.711 122.157 120.400 0.076 0.000 2.110 139 K HA 0.396 4.716 4.320 -0.000 0.000 0.263 139 K C -0.743 175.883 176.600 0.042 0.000 0.975 139 K CA -0.632 55.688 56.287 0.055 0.000 0.895 139 K CB 1.649 34.151 32.500 0.002 0.000 1.060 139 K HN 0.829 nan 8.250 nan 0.000 0.448 140 S N 1.145 116.866 115.700 0.035 0.000 2.595 140 S HA 0.437 4.907 4.470 -0.000 0.000 0.270 140 S C -1.681 172.944 174.600 0.040 0.000 1.145 140 S CA -1.055 57.169 58.200 0.039 0.000 0.825 140 S CB 0.715 63.950 63.200 0.058 0.000 1.107 140 S HN 0.226 nan 8.310 nan 0.000 0.461 141 L N 1.423 122.675 121.223 0.049 0.000 2.309 141 L HA 0.687 5.027 4.340 -0.000 0.000 0.282 141 L C -0.421 176.503 176.870 0.090 0.000 1.036 141 L CA -0.733 54.152 54.840 0.076 0.000 0.806 141 L CB 1.640 43.744 42.059 0.075 0.000 1.220 141 L HN 0.752 nan 8.230 nan 0.000 0.429 142 V N 3.973 123.967 119.914 0.134 0.000 2.350 142 V HA 0.720 4.840 4.120 -0.000 0.000 0.276 142 V C 0.158 176.313 176.094 0.102 0.000 1.028 142 V CA -0.537 61.847 62.300 0.141 0.000 0.860 142 V CB 1.298 33.222 31.823 0.168 0.000 0.990 142 V HN 0.906 nan 8.190 nan 0.000 0.453 143 A N 5.348 128.218 122.820 0.084 0.000 2.310 143 A HA 0.688 5.008 4.320 -0.000 0.000 0.299 143 A C -0.031 177.505 177.584 -0.080 0.000 1.147 143 A CA -0.176 51.909 52.037 0.080 0.000 0.818 143 A CB 0.514 19.572 19.000 0.097 0.000 1.096 143 A HN 0.809 nan 8.150 nan 0.000 0.495 144 F N 0.316 120.321 119.950 0.092 0.000 2.694 144 F HA 0.318 4.845 4.527 -0.000 0.000 0.292 144 F C 0.958 176.801 175.800 0.071 0.000 1.121 144 F CA 0.732 58.771 58.000 0.064 0.000 1.352 144 F CB 0.591 39.597 39.000 0.010 0.000 1.107 144 F HN 0.451 nan 8.300 nan 0.000 0.597 145 K N 0.744 121.281 120.400 0.227 0.000 2.513 145 K HA 0.586 4.906 4.320 -0.000 0.000 0.251 145 K C -1.396 175.259 176.600 0.092 0.000 0.939 145 K CA -0.329 56.044 56.287 0.142 0.000 0.793 145 K CB 1.900 34.477 32.500 0.129 0.000 1.241 145 K HN -0.114 nan 8.250 nan 0.000 0.431 146 I N 5.956 126.561 120.570 0.057 0.000 2.583 146 I HA 0.248 4.418 4.170 -0.000 0.000 0.276 146 I C -0.595 175.513 176.117 -0.014 0.000 1.089 146 I CA -0.594 60.705 61.300 -0.001 0.000 1.103 146 I CB 1.190 39.166 38.000 -0.039 0.000 1.209 146 I HN 0.449 nan 8.210 nan 0.000 0.484 147 M N 4.754 124.348 119.600 -0.010 0.000 2.101 147 M HA 0.593 5.073 4.480 -0.000 0.000 0.340 147 M C -2.858 173.431 176.300 -0.018 0.000 1.057 147 M CA -1.787 53.511 55.300 -0.003 0.000 0.984 147 M CB 0.669 33.278 32.600 0.016 0.000 1.560 147 M HN 0.003 nan 8.290 nan 0.000 0.435 148 P HA 0.111 nan 4.420 nan 0.000 0.265 148 P C -0.757 176.548 177.300 0.007 0.000 1.193 148 P CA 0.118 63.208 63.100 -0.016 0.000 0.765 148 P CB 0.430 32.120 31.700 -0.018 0.000 0.823 149 L N 3.606 124.844 121.223 0.024 0.000 2.361 149 L HA 0.103 4.442 4.340 -0.000 0.000 0.278 149 L C 1.565 178.446 176.870 0.018 0.000 1.113 149 L CA -0.171 54.686 54.840 0.029 0.000 0.849 149 L CB 0.402 42.487 42.059 0.043 0.000 1.155 149 L HN 0.392 nan 8.230 nan 0.000 0.452 150 E N 1.111 121.320 120.200 0.016 0.000 2.216 150 E HA -0.071 4.278 4.350 -0.000 0.000 0.192 150 E C -0.091 176.514 176.600 0.008 0.000 0.988 150 E CA 0.829 57.236 56.400 0.011 0.000 0.834 150 E CB 0.127 29.834 29.700 0.011 0.000 0.772 150 E HN 0.525 nan 8.360 nan 0.000 0.479 151 D N -0.009 120.399 120.400 0.014 0.000 2.440 151 D HA 0.134 4.773 4.640 -0.000 0.000 0.252 151 D C 0.865 177.179 176.300 0.025 0.000 1.180 151 D CA -0.245 53.765 54.000 0.017 0.000 0.894 151 D CB 0.586 41.400 40.800 0.022 0.000 1.111 151 D HN -0.285 nan 8.370 nan 0.000 0.544 152 M N 1.697 121.301 119.600 0.008 0.000 2.446 152 M HA -0.089 4.391 4.480 -0.000 0.000 0.263 152 M C 1.266 177.645 176.300 0.131 0.000 1.066 152 M CA 0.629 55.938 55.300 0.015 0.000 1.087 152 M CB -0.546 32.008 32.600 -0.077 0.000 1.406 152 M HN 0.428 nan 8.290 nan 0.000 0.459 153 N N 0.468 119.212 118.700 0.073 0.000 2.272 153 N HA -0.193 4.547 4.740 -0.000 0.000 0.185 153 N C 1.574 177.113 175.510 0.049 0.000 1.014 153 N CA 1.016 54.096 53.050 0.052 0.000 0.870 153 N CB -0.177 38.325 38.487 0.024 0.000 0.975 153 N HN 0.556 nan 8.380 nan 0.000 0.433 154 E N 0.011 120.255 120.200 0.072 0.000 2.265 154 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 154 E C 1.657 178.333 176.600 0.126 0.000 0.996 154 E CA 0.487 56.935 56.400 0.080 0.000 0.832 154 E CB -0.044 29.700 29.700 0.072 0.000 0.756 154 E HN 0.383 nan 8.360 nan 0.000 0.491 155 F N 0.297 120.233 119.950 -0.024 0.000 2.234 155 F HA -0.055 4.472 4.527 -0.000 0.000 0.296 155 F C 2.077 177.890 175.800 0.021 0.000 1.089 155 F CA 1.401 59.389 58.000 -0.020 0.000 1.343 155 F CB -0.544 38.356 39.000 -0.168 0.000 1.040 155 F HN -0.151 nan 8.300 nan 0.000 0.498 156 T N 0.242 114.519 114.554 -0.461 0.000 2.708 156 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 156 T C 1.913 176.469 174.700 -0.239 0.000 1.037 156 T CA 2.326 64.136 62.100 -0.484 0.000 1.146 156 T CB -0.809 67.905 68.868 -0.256 0.000 0.865 156 T HN 0.517 nan 8.240 nan 0.000 0.435 157 T N 0.166 114.660 114.554 -0.100 0.000 2.962 157 T HA -0.114 4.236 4.350 -0.000 0.000 0.270 157 T C 1.721 176.414 174.700 -0.012 0.000 1.088 157 T CA 0.888 62.962 62.100 -0.043 0.000 1.127 157 T CB -0.481 68.384 68.868 -0.005 0.000 0.883 157 T HN 0.501 nan 8.240 nan 0.000 0.493 158 H N 1.333 120.359 119.070 -0.073 0.000 2.357 158 H HA 0.048 4.604 4.556 -0.000 0.000 0.301 158 H C 2.150 177.448 175.328 -0.050 0.000 1.082 158 H CA 1.408 57.438 56.048 -0.029 0.000 1.342 158 H CB -0.213 29.564 29.762 0.024 0.000 1.389 158 H HN 0.359 nan 8.280 nan 0.000 0.511 159 I N 0.869 121.369 120.570 -0.117 0.000 2.151 159 I HA -0.358 3.812 4.170 -0.000 0.000 0.243 159 I C 2.618 178.647 176.117 -0.147 0.000 1.080 159 I CA 1.192 62.401 61.300 -0.153 0.000 1.339 159 I CB -0.291 37.588 38.000 -0.202 0.000 1.039 159 I HN 0.238 nan 8.210 nan 0.000 0.409 160 L N -0.059 121.087 121.223 -0.129 0.000 2.046 160 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 160 L C 2.438 179.255 176.870 -0.089 0.000 1.077 160 L CA 1.447 56.231 54.840 -0.093 0.000 0.747 160 L CB -0.661 41.353 42.059 -0.074 0.000 0.896 160 L HN 0.255 nan 8.230 nan 0.000 0.432 161 E N -0.254 119.875 120.200 -0.118 0.000 2.106 161 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 161 E C 2.273 178.805 176.600 -0.113 0.000 0.984 161 E CA 1.007 57.341 56.400 -0.110 0.000 0.806 161 E CB 0.045 29.686 29.700 -0.099 0.000 0.750 161 E HN 0.212 nan 8.360 nan 0.000 0.458 162 V N 1.338 121.132 119.914 -0.201 0.000 2.220 162 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 162 V C 2.236 178.361 176.094 0.051 0.000 1.049 162 V CA 1.875 64.134 62.300 -0.069 0.000 1.003 162 V CB -0.456 31.267 31.823 -0.166 0.000 0.634 162 V HN 0.293 nan 8.190 nan 0.000 0.444 163 I N 0.415 120.966 120.570 -0.032 0.000 2.151 163 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 163 I C 2.239 178.372 176.117 0.027 0.000 1.080 163 I CA 2.399 63.692 61.300 -0.011 0.000 1.339 163 I CB -0.655 37.323 38.000 -0.038 0.000 1.039 163 I HN 0.411 nan 8.210 nan 0.000 0.409 164 N N 0.575 119.277 118.700 0.003 0.000 2.188 164 N HA -0.098 4.642 4.740 -0.000 0.000 0.184 164 N C 1.898 177.414 175.510 0.010 0.000 1.018 164 N CA 1.248 54.300 53.050 0.002 0.000 0.858 164 N CB -0.192 38.285 38.487 -0.016 0.000 0.989 164 N HN 0.350 nan 8.380 nan 0.000 0.426 165 A N 0.774 123.604 122.820 0.017 0.000 1.873 165 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 165 A C 1.744 179.298 177.584 -0.050 0.000 1.186 165 A CA 1.162 53.185 52.037 -0.022 0.000 0.616 165 A CB -0.712 18.264 19.000 -0.039 0.000 0.823 165 A HN 0.371 nan 8.150 nan 0.000 0.442 166 H N -1.422 117.636 119.070 -0.020 0.000 2.357 166 H HA -0.102 4.454 4.556 -0.000 0.000 0.301 166 H C 2.191 177.513 175.328 -0.009 0.000 1.082 166 H CA 1.728 57.771 56.048 -0.008 0.000 1.342 166 H CB -0.264 29.493 29.762 -0.009 0.000 1.389 166 H HN 0.539 nan 8.280 nan 0.000 0.511 167 M N 0.487 120.147 119.600 0.099 0.000 2.082 167 M HA -0.193 4.287 4.480 -0.000 0.000 0.258 167 M C 2.384 178.694 176.300 0.016 0.000 1.071 167 M CA 1.594 56.920 55.300 0.044 0.000 1.103 167 M CB -0.171 32.444 32.600 0.025 0.000 1.307 167 M HN 0.012 nan 8.290 nan 0.000 0.409 168 V N 0.758 120.671 119.914 -0.001 0.000 2.343 168 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 168 V C 2.283 178.359 176.094 -0.030 0.000 1.051 168 V CA 1.859 64.147 62.300 -0.020 0.000 1.036 168 V CB -0.506 31.298 31.823 -0.031 0.000 0.654 168 V HN 0.519 nan 8.190 nan 0.000 0.451 169 L N 0.153 121.349 121.223 -0.044 0.000 2.072 169 L HA -0.039 4.300 4.340 -0.000 0.000 0.205 169 L C 1.825 178.681 176.870 -0.024 0.000 1.079 169 L CA 0.999 55.806 54.840 -0.054 0.000 0.752 169 L CB -0.568 41.434 42.059 -0.095 0.000 0.906 169 L HN 0.492 nan 8.230 nan 0.000 0.436 170 S N 0.000 115.699 115.700 -0.001 0.000 2.498 170 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 170 S CA 0.000 58.211 58.200 0.018 0.000 1.107 170 S CB 0.000 63.227 63.200 0.045 0.000 0.593 170 S HN 0.000 nan 8.310 nan 0.000 0.517