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 3p1m_1_F DATA FIRST_RESID 64 DATA SEQUENCE EDKITVHFIN RDGETLTTKG KVGDSLLDVV VENNLDIDGF GACEGTLACS DATA SEQUENCE TCHLIFEDHI YEKLDAITDE ENDMLDLAYG LTDRSRLGCQ ICLTKSMDNM DATA SEQUENCE TVRVPETVAD ARQSIDVGKT SAENLYFQ 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 64 E HA 0.000 nan 4.350 nan 0.000 0.291 64 E C 0.000 176.605 176.600 0.009 0.000 1.382 64 E CA 0.000 56.405 56.400 0.008 0.000 0.976 64 E CB 0.000 29.706 29.700 0.009 0.000 0.812 65 D N 0.478 120.883 120.400 0.008 0.000 2.414 65 D HA 0.466 5.106 4.640 -0.000 0.000 0.251 65 D C 0.337 176.643 176.300 0.009 0.000 1.252 65 D CA -0.257 53.748 54.000 0.008 0.000 0.999 65 D CB 0.729 41.533 40.800 0.007 0.000 1.093 65 D HN 0.407 nan 8.370 nan 0.000 0.515 66 K N -0.757 119.648 120.400 0.008 0.000 2.123 66 K HA 0.618 4.937 4.320 -0.000 0.000 0.248 66 K C -0.214 176.389 176.600 0.004 0.000 0.969 66 K CA -0.943 55.349 56.287 0.008 0.000 0.882 66 K CB 1.496 34.000 32.500 0.007 0.000 1.080 66 K HN 0.630 nan 8.250 nan 0.000 0.441 67 I N -2.782 117.789 120.570 0.001 0.000 3.002 67 I HA 0.429 4.599 4.170 -0.000 0.000 0.310 67 I C -0.639 175.460 176.117 -0.029 0.000 1.087 67 I CA -0.724 60.571 61.300 -0.009 0.000 1.017 67 I CB 2.334 40.332 38.000 -0.004 0.000 1.226 67 I HN 0.255 nan 8.210 nan 0.000 0.443 68 T N 3.255 117.772 114.554 -0.061 0.000 2.799 68 T HA 0.607 4.957 4.350 -0.000 0.000 0.286 68 T C -0.391 174.178 174.700 -0.217 0.000 0.973 68 T CA -0.390 61.630 62.100 -0.134 0.000 1.035 68 T CB 1.375 70.147 68.868 -0.160 0.000 0.932 68 T HN 0.423 nan 8.240 nan 0.000 0.469 69 V N 4.597 124.372 119.914 -0.231 0.000 2.588 69 V HA 0.349 4.469 4.120 -0.000 0.000 0.304 69 V C -0.509 175.409 176.094 -0.293 0.000 1.042 69 V CA -1.043 61.096 62.300 -0.268 0.000 0.877 69 V CB 1.609 33.338 31.823 -0.158 0.000 0.996 69 V HN 0.849 nan 8.190 nan 0.000 0.425 70 H N 4.101 123.118 119.070 -0.089 0.000 2.489 70 H HA 0.508 5.064 4.556 -0.000 0.000 0.322 70 H C -1.082 174.140 175.328 -0.178 0.000 1.091 70 H CA -0.324 55.704 56.048 -0.034 0.000 1.291 70 H CB 1.281 31.022 29.762 -0.036 0.000 1.436 70 H HN 0.472 nan 8.280 nan 0.000 0.480 71 F N 2.246 122.206 119.950 0.017 0.000 2.458 71 F HA 0.354 4.881 4.527 -0.000 0.000 0.336 71 F C 0.616 176.386 175.800 -0.050 0.000 1.114 71 F CA -0.713 57.249 58.000 -0.064 0.000 0.987 71 F CB 1.442 40.371 39.000 -0.119 0.000 1.130 71 F HN 0.271 nan 8.300 nan 0.000 0.458 72 I N 3.544 124.161 120.570 0.078 0.000 2.315 72 I HA 0.172 4.342 4.170 -0.000 0.000 0.291 72 I C 0.150 176.289 176.117 0.037 0.000 1.006 72 I CA -0.513 60.809 61.300 0.037 0.000 1.265 72 I CB 0.660 38.654 38.000 -0.010 0.000 1.387 72 I HN 0.569 nan 8.210 nan 0.000 0.475 73 N N 4.754 123.469 118.700 0.026 0.000 2.381 73 N HA 0.205 4.944 4.740 -0.000 0.000 0.254 73 N C 1.088 176.600 175.510 0.003 0.000 1.264 73 N CA -0.106 52.947 53.050 0.005 0.000 0.942 73 N CB 0.975 39.454 38.487 -0.013 0.000 1.190 73 N HN 0.404 nan 8.380 nan 0.000 0.495 74 R N 0.053 120.557 120.500 0.006 0.000 2.127 74 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 74 R C 0.590 176.895 176.300 0.008 0.000 1.134 74 R CA 1.358 57.466 56.100 0.013 0.000 0.975 74 R CB -0.037 30.276 30.300 0.023 0.000 0.865 74 R HN 0.546 nan 8.270 nan 0.000 0.447 75 D N -0.960 119.441 120.400 0.002 0.000 2.309 75 D HA -0.037 4.603 4.640 -0.000 0.000 0.212 75 D C 1.216 177.516 176.300 -0.001 0.000 0.968 75 D CA 1.464 55.464 54.000 -0.000 0.000 0.882 75 D CB 0.003 40.800 40.800 -0.005 0.000 0.918 75 D HN 0.486 nan 8.370 nan 0.000 0.503 76 G N 0.842 109.641 108.800 -0.001 0.000 2.157 76 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.239 76 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.239 76 G C 0.145 175.043 174.900 -0.004 0.000 0.982 76 G CA 0.214 45.312 45.100 -0.003 0.000 0.650 76 G HN 0.444 nan 8.290 nan 0.000 0.527 77 E N 0.814 121.013 120.200 -0.002 0.000 2.231 77 E HA 0.600 4.950 4.350 -0.000 0.000 0.277 77 E C -0.171 176.435 176.600 0.009 0.000 0.999 77 E CA -0.311 56.089 56.400 -0.001 0.000 0.827 77 E CB 0.727 30.424 29.700 -0.005 0.000 1.101 77 E HN 0.077 nan 8.360 nan 0.000 0.393 78 T N 5.011 119.572 114.554 0.012 0.000 2.744 78 T HA 0.353 4.703 4.350 -0.000 0.000 0.291 78 T C -0.272 174.463 174.700 0.058 0.000 0.957 78 T CA -0.498 61.623 62.100 0.035 0.000 1.002 78 T CB 0.214 69.085 68.868 0.005 0.000 0.919 78 T HN 0.344 nan 8.240 nan 0.000 0.468 79 L N 3.277 124.561 121.223 0.101 0.000 2.296 79 L HA 0.488 4.828 4.340 -0.000 0.000 0.286 79 L C 0.384 177.366 176.870 0.187 0.000 1.023 79 L CA -0.789 54.104 54.840 0.090 0.000 0.812 79 L CB 1.400 43.462 42.059 0.004 0.000 1.223 79 L HN 0.529 nan 8.230 nan 0.000 0.421 80 T N 1.278 115.930 114.554 0.163 0.000 2.794 80 T HA 0.535 4.885 4.350 -0.000 0.000 0.280 80 T C -0.074 174.676 174.700 0.084 0.000 0.987 80 T CA -0.252 61.963 62.100 0.191 0.000 0.993 80 T CB 1.867 70.885 68.868 0.249 0.000 0.939 80 T HN 0.672 nan 8.240 nan 0.000 0.449 81 T N 2.146 116.734 114.554 0.058 0.000 2.754 81 T HA 0.574 4.924 4.350 -0.000 0.000 0.296 81 T C -1.681 173.025 174.700 0.009 0.000 1.205 81 T CA -0.787 61.333 62.100 0.032 0.000 1.009 81 T CB 1.359 70.246 68.868 0.032 0.000 1.368 81 T HN 0.427 nan 8.240 nan 0.000 0.509 82 K N 0.596 121.003 120.400 0.012 0.000 2.397 82 K HA 0.628 4.948 4.320 -0.000 0.000 0.253 82 K C -0.622 175.990 176.600 0.020 0.000 0.932 82 K CA -0.876 55.413 56.287 0.004 0.000 0.795 82 K CB 1.984 34.484 32.500 -0.000 0.000 1.159 82 K HN 0.729 nan 8.250 nan 0.000 0.424 83 G N 2.099 110.913 108.800 0.023 0.000 2.519 83 G HA2 0.409 4.369 3.960 -0.000 0.000 0.307 83 G HA3 0.409 4.369 3.960 -0.000 0.000 0.307 83 G C -1.085 173.830 174.900 0.025 0.000 1.266 83 G CA -0.706 44.415 45.100 0.035 0.000 0.970 83 G HN 0.358 nan 8.290 nan 0.000 0.481 84 K N 0.315 120.732 120.400 0.027 0.000 2.270 84 K HA 0.368 4.688 4.320 -0.000 0.000 0.276 84 K C 0.276 176.891 176.600 0.025 0.000 1.023 84 K CA -0.445 55.855 56.287 0.022 0.000 0.955 84 K CB 1.757 34.270 32.500 0.021 0.000 0.975 84 K HN 0.212 nan 8.250 nan 0.000 0.471 85 V N 2.573 122.499 119.914 0.020 0.000 2.694 85 V HA 0.061 4.181 4.120 -0.000 0.000 0.306 85 V C 1.516 177.622 176.094 0.021 0.000 1.054 85 V CA 1.684 63.995 62.300 0.020 0.000 1.161 85 V CB 0.365 32.197 31.823 0.015 0.000 0.916 85 V HN 1.133 nan 8.190 nan 0.000 0.490 86 G N 3.555 112.369 108.800 0.023 0.000 2.234 86 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.235 86 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.235 86 G C -0.017 174.902 174.900 0.031 0.000 0.997 86 G CA 0.084 45.198 45.100 0.023 0.000 0.623 86 G HN 0.667 nan 8.290 nan 0.000 0.514 87 D N 1.252 121.676 120.400 0.039 0.000 2.341 87 D HA 0.528 5.167 4.640 -0.000 0.000 0.245 87 D C 1.070 177.411 176.300 0.068 0.000 1.106 87 D CA 0.679 54.709 54.000 0.050 0.000 0.905 87 D CB 1.433 42.264 40.800 0.053 0.000 1.202 87 D HN 0.549 nan 8.370 nan 0.000 0.426 88 S N 1.078 116.826 115.700 0.079 0.000 2.603 88 S HA 0.154 4.624 4.470 -0.000 0.000 0.268 88 S C 1.447 176.137 174.600 0.149 0.000 1.317 88 S CA -0.647 57.617 58.200 0.107 0.000 1.012 88 S CB 0.727 63.988 63.200 0.102 0.000 0.926 88 S HN 0.434 nan 8.310 nan 0.000 0.539 89 L N 1.255 122.598 121.223 0.199 0.000 2.191 89 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 89 L C 2.398 179.451 176.870 0.306 0.000 1.103 89 L CA 0.806 55.805 54.840 0.265 0.000 0.769 89 L CB -0.611 41.629 42.059 0.301 0.000 0.908 89 L HN 0.751 nan 8.230 nan 0.000 0.438 90 L N -0.281 121.125 121.223 0.305 0.000 2.017 90 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 90 L C 2.070 179.055 176.870 0.192 0.000 1.073 90 L CA 1.893 56.928 54.840 0.325 0.000 0.745 90 L CB -0.742 41.454 42.059 0.228 0.000 0.894 90 L HN 0.218 nan 8.230 nan 0.000 0.432 91 D N -0.643 119.840 120.400 0.138 0.000 2.133 91 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 91 D C 2.321 178.666 176.300 0.074 0.000 0.997 91 D CA 1.752 55.806 54.000 0.090 0.000 0.840 91 D CB -0.328 40.517 40.800 0.073 0.000 0.947 91 D HN 0.315 nan 8.370 nan 0.000 0.452 92 V N 0.735 120.707 119.914 0.097 0.000 2.295 92 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 92 V C 2.712 178.793 176.094 -0.022 0.000 1.049 92 V CA 1.042 63.385 62.300 0.073 0.000 1.024 92 V CB -0.479 31.442 31.823 0.164 0.000 0.648 92 V HN 0.056 nan 8.190 nan 0.000 0.447 93 V N -0.340 119.538 119.914 -0.061 0.000 2.332 93 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 93 V C 2.352 178.378 176.094 -0.112 0.000 1.055 93 V CA 2.025 64.187 62.300 -0.231 0.000 1.038 93 V CB -0.468 31.182 31.823 -0.289 0.000 0.651 93 V HN 0.403 nan 8.190 nan 0.000 0.450 94 V N -0.471 119.437 119.914 -0.011 0.000 2.346 94 V HA -0.169 3.951 4.120 -0.000 0.000 0.244 94 V C 2.331 178.419 176.094 -0.009 0.000 1.037 94 V CA 1.727 64.031 62.300 0.006 0.000 1.029 94 V CB -0.554 31.295 31.823 0.043 0.000 0.663 94 V HN 0.553 nan 8.190 nan 0.000 0.454 95 E N 0.275 120.474 120.200 -0.001 0.000 2.265 95 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 95 E C 1.338 177.927 176.600 -0.017 0.000 0.996 95 E CA 1.196 57.595 56.400 -0.002 0.000 0.832 95 E CB -0.151 29.555 29.700 0.010 0.000 0.756 95 E HN 0.693 nan 8.360 nan 0.000 0.491 96 N N -0.534 118.143 118.700 -0.039 0.000 2.203 96 N HA 0.035 4.775 4.740 -0.000 0.000 0.207 96 N C -0.190 175.277 175.510 -0.073 0.000 1.130 96 N CA 0.402 53.420 53.050 -0.054 0.000 0.861 96 N CB 0.422 38.870 38.487 -0.064 0.000 1.005 96 N HN 0.168 nan 8.380 nan 0.000 0.507 97 N N 1.069 119.727 118.700 -0.070 0.000 2.705 97 N HA -0.186 4.554 4.740 -0.000 0.000 0.255 97 N C -0.166 175.286 175.510 -0.097 0.000 1.008 97 N CA 0.689 53.698 53.050 -0.067 0.000 0.742 97 N CB -2.303 36.158 38.487 -0.043 0.000 0.906 97 N HN 0.210 nan 8.380 nan 0.000 0.541 98 L N -0.874 120.254 121.223 -0.157 0.000 2.436 98 L HA 0.331 4.671 4.340 -0.000 0.000 0.265 98 L C 1.022 177.790 176.870 -0.169 0.000 1.168 98 L CA -0.613 54.102 54.840 -0.209 0.000 0.815 98 L CB 1.005 42.831 42.059 -0.389 0.000 1.109 98 L HN 0.413 nan 8.230 nan 0.000 0.462 99 D N 2.825 123.138 120.400 -0.146 0.000 2.934 99 D HA 0.232 4.872 4.640 -0.000 0.000 0.237 99 D C -0.449 175.790 176.300 -0.102 0.000 1.158 99 D CA 0.117 54.059 54.000 -0.098 0.000 0.971 99 D CB -0.464 40.294 40.800 -0.070 0.000 1.123 99 D HN 0.221 nan 8.370 nan 0.000 0.467 100 I N 1.602 122.100 120.570 -0.119 0.000 2.382 100 I HA 0.190 4.360 4.170 -0.000 0.000 0.285 100 I C -0.161 175.958 176.117 0.004 0.000 1.007 100 I CA -1.019 60.228 61.300 -0.088 0.000 1.142 100 I CB 1.459 39.329 38.000 -0.216 0.000 1.289 100 I HN -0.168 nan 8.210 nan 0.000 0.453 101 D N 4.987 125.403 120.400 0.026 0.000 2.345 101 D HA 0.327 4.967 4.640 -0.000 0.000 0.247 101 D C 1.233 177.586 176.300 0.089 0.000 1.108 101 D CA 0.597 54.624 54.000 0.044 0.000 0.894 101 D CB 1.501 42.317 40.800 0.026 0.000 1.203 101 D HN 0.868 nan 8.370 nan 0.000 0.430 102 G N 1.442 110.293 108.800 0.085 0.000 2.212 102 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.266 102 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.266 102 G C 0.280 175.248 174.900 0.113 0.000 0.978 102 G CA -0.078 45.071 45.100 0.081 0.000 0.632 102 G HN 0.477 nan 8.290 nan 0.000 0.537 103 F N 1.905 121.861 119.950 0.011 0.000 2.506 103 F HA 0.448 4.975 4.527 -0.000 0.000 0.371 103 F C 1.300 177.116 175.800 0.026 0.000 1.078 103 F CA 1.122 59.136 58.000 0.024 0.000 1.195 103 F CB 0.679 39.686 39.000 0.012 0.000 1.099 103 F HN 1.097 nan 8.300 nan 0.000 0.548 104 G N 4.381 112.991 108.800 -0.317 0.000 2.303 104 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.260 104 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.260 104 G C 0.771 175.638 174.900 -0.055 0.000 1.106 104 G CA 0.123 45.118 45.100 -0.175 0.000 0.900 104 G HN 1.275 nan 8.290 nan 0.000 0.495 105 A N -0.480 122.305 122.820 -0.058 0.000 1.908 105 A HA -0.042 4.277 4.320 -0.000 0.000 0.218 105 A C 2.770 180.343 177.584 -0.019 0.000 1.181 105 A CA 2.647 54.670 52.037 -0.023 0.000 0.627 105 A CB -0.904 18.084 19.000 -0.021 0.000 0.818 105 A HN 2.069 nan 8.150 nan 0.000 0.445 106 C N -1.242 118.040 119.300 -0.029 0.000 2.576 106 C HA 0.383 4.843 4.460 -0.000 0.000 0.267 106 C C 0.783 175.767 174.990 -0.010 0.000 1.364 106 C CA 0.300 59.307 59.018 -0.018 0.000 1.723 106 C CB -1.704 26.023 27.740 -0.021 0.000 1.778 106 C HN 0.651 nan 8.230 nan 0.000 0.572 107 E N 0.227 120.422 120.200 -0.008 0.000 2.476 107 E HA -0.165 4.185 4.350 -0.000 0.000 0.251 107 E C 1.027 177.632 176.600 0.008 0.000 1.130 107 E CA 0.668 57.072 56.400 0.007 0.000 0.736 107 E CB -1.780 27.927 29.700 0.011 0.000 1.298 107 E HN 1.426 nan 8.360 nan 0.000 0.400 108 G N 0.012 108.811 108.800 -0.001 0.000 2.160 108 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.244 108 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.244 108 G C 0.471 175.374 174.900 0.005 0.000 1.022 108 G CA 0.796 45.900 45.100 0.007 0.000 0.741 108 G HN 0.683 nan 8.290 nan 0.000 0.508 109 T N -1.821 112.732 114.554 -0.002 0.000 3.223 109 T HA 0.544 4.894 4.350 -0.000 0.000 0.259 109 T C 1.173 175.870 174.700 -0.005 0.000 1.015 109 T CA 0.329 62.428 62.100 -0.001 0.000 0.908 109 T CB 0.033 68.900 68.868 -0.001 0.000 1.054 109 T HN 1.270 nan 8.240 nan 0.000 0.567 110 L N -0.208 121.010 121.223 -0.008 0.000 3.660 110 L HA -0.256 4.084 4.340 -0.000 0.000 0.440 110 L C 1.127 177.990 176.870 -0.012 0.000 1.262 110 L CA 0.480 55.314 54.840 -0.010 0.000 0.837 110 L CB -1.520 40.535 42.059 -0.007 0.000 1.689 110 L HN 0.608 nan 8.230 nan 0.000 0.890 111 A N -1.600 121.211 122.820 -0.015 0.000 2.600 111 A HA 0.437 4.757 4.320 -0.000 0.000 0.252 111 A C 0.517 178.091 177.584 -0.017 0.000 1.200 111 A CA 0.441 52.470 52.037 -0.013 0.000 0.981 111 A CB 0.291 19.285 19.000 -0.010 0.000 1.207 111 A HN 0.652 nan 8.150 nan 0.000 0.577 112 C N -3.147 116.138 119.300 -0.025 0.000 3.235 112 C HA 0.856 5.316 4.460 -0.000 0.000 0.351 112 C C 0.717 175.687 174.990 -0.033 0.000 1.520 112 C CA 0.077 59.078 59.018 -0.028 0.000 1.474 112 C CB 1.282 28.999 27.740 -0.038 0.000 2.019 112 C HN 0.109 nan 8.230 nan 0.000 0.446 113 S N -0.396 115.287 115.700 -0.028 0.000 2.754 113 S HA 0.110 4.579 4.470 -0.000 0.000 0.247 113 S C 1.187 175.777 174.600 -0.016 0.000 1.031 113 S CA 0.494 58.680 58.200 -0.024 0.000 1.014 113 S CB -0.045 63.148 63.200 -0.012 0.000 0.918 113 S HN 1.017 nan 8.310 nan 0.000 0.519 114 T N -1.287 113.220 114.554 -0.078 0.000 3.067 114 T HA -0.055 4.294 4.350 -0.000 0.000 0.257 114 T C 1.813 176.277 174.700 -0.393 0.000 1.105 114 T CA 0.754 62.780 62.100 -0.123 0.000 1.104 114 T CB -0.862 67.940 68.868 -0.110 0.000 0.925 114 T HN 0.618 nan 8.240 nan 0.000 0.498 115 C N 1.094 120.097 119.300 -0.494 0.000 2.551 115 C HA 0.325 4.785 4.460 -0.000 0.000 0.284 115 C C 1.206 176.119 174.990 -0.128 0.000 1.329 115 C CA -1.524 56.977 59.018 -0.861 0.000 1.683 115 C CB -2.868 24.590 27.740 -0.469 0.000 1.730 115 C HN 0.669 nan 8.230 nan 0.000 0.591 116 H N 1.119 120.152 119.070 -0.062 0.000 3.125 116 H HA 0.333 4.889 4.556 -0.000 0.000 0.310 116 H C -0.612 174.855 175.328 0.231 0.000 0.980 116 H CA 0.321 56.435 56.048 0.111 0.000 1.422 116 H CB 0.248 30.067 29.762 0.095 0.000 1.432 116 H HN 0.525 nan 8.280 nan 0.000 0.577 117 L N 5.946 127.377 121.223 0.346 0.000 2.393 117 L HA 0.424 4.764 4.340 -0.000 0.000 0.260 117 L C -0.594 176.304 176.870 0.046 0.000 1.002 117 L CA -0.978 53.899 54.840 0.062 0.000 0.818 117 L CB 2.340 44.377 42.059 -0.036 0.000 1.369 117 L HN 0.592 nan 8.230 nan 0.000 0.412 118 I N 0.974 121.444 120.570 -0.167 0.000 2.404 118 I HA 0.410 4.579 4.170 -0.000 0.000 0.293 118 I C -0.980 175.018 176.117 -0.199 0.000 0.992 118 I CA -0.258 61.016 61.300 -0.042 0.000 1.149 118 I CB 1.548 39.501 38.000 -0.079 0.000 1.315 118 I HN 0.278 nan 8.210 nan 0.000 0.446 119 F N 3.081 123.033 119.950 0.003 0.000 2.523 119 F HA 0.390 4.917 4.527 -0.000 0.000 0.329 119 F C 0.635 176.417 175.800 -0.030 0.000 1.061 119 F CA -0.778 57.223 58.000 0.003 0.000 0.967 119 F CB 1.186 40.245 39.000 0.098 0.000 1.218 119 F HN 0.376 nan 8.300 nan 0.000 0.480 120 E N 1.123 121.400 120.200 0.129 0.000 2.398 120 E HA -0.038 4.312 4.350 -0.000 0.000 0.263 120 E C -0.007 176.634 176.600 0.069 0.000 1.046 120 E CA -0.217 56.217 56.400 0.057 0.000 0.908 120 E CB 0.602 30.301 29.700 -0.002 0.000 0.963 120 E HN 0.556 nan 8.360 nan 0.000 0.431 121 D N 1.853 122.308 120.400 0.092 0.000 2.177 121 D HA -0.256 4.384 4.640 -0.000 0.000 0.189 121 D C 1.749 178.133 176.300 0.140 0.000 1.002 121 D CA 1.787 55.859 54.000 0.119 0.000 0.845 121 D CB -0.427 40.448 40.800 0.125 0.000 0.960 121 D HN 0.659 nan 8.370 nan 0.000 0.447 122 H N -0.089 119.040 119.070 0.098 0.000 2.524 122 H HA -0.005 4.551 4.556 -0.000 0.000 0.282 122 H C 1.922 177.299 175.328 0.082 0.000 1.016 122 H CA 0.503 56.599 56.048 0.079 0.000 1.270 122 H CB -0.087 29.707 29.762 0.054 0.000 1.394 122 H HN 0.151 nan 8.280 nan 0.000 0.568 123 I N 0.672 120.962 120.570 -0.466 0.000 2.339 123 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 123 I C 2.470 178.539 176.117 -0.081 0.000 1.096 123 I CA 0.613 61.771 61.300 -0.237 0.000 1.408 123 I CB -1.403 36.502 38.000 -0.159 0.000 1.092 123 I HN 0.148 nan 8.210 nan 0.000 0.423 124 Y N 2.308 122.535 120.300 -0.120 0.000 2.081 124 Y HA -0.327 4.223 4.550 -0.000 0.000 0.280 124 Y C 2.725 178.556 175.900 -0.115 0.000 1.163 124 Y CA 2.444 60.459 58.100 -0.142 0.000 1.135 124 Y CB -0.396 38.041 38.460 -0.038 0.000 0.970 124 Y HN 0.275 nan 8.280 nan 0.000 0.498 125 E N -0.215 120.012 120.200 0.045 0.000 2.233 125 E HA -0.244 4.106 4.350 -0.000 0.000 0.199 125 E C 1.317 177.854 176.600 -0.105 0.000 1.004 125 E CA 1.533 57.923 56.400 -0.018 0.000 0.819 125 E CB 0.026 29.769 29.700 0.071 0.000 0.738 125 E HN 0.285 nan 8.360 nan 0.000 0.478 126 K N -0.088 120.244 120.400 -0.112 0.000 2.358 126 K HA 0.193 4.513 4.320 -0.000 0.000 0.197 126 K C 0.454 176.963 176.600 -0.150 0.000 1.025 126 K CA -0.015 56.213 56.287 -0.099 0.000 1.104 126 K CB 0.270 32.742 32.500 -0.048 0.000 0.855 126 K HN 0.196 nan 8.250 nan 0.000 0.531 127 L N 1.932 123.005 121.223 -0.249 0.000 2.452 127 L HA 0.051 4.391 4.340 -0.000 0.000 0.267 127 L C 0.281 177.020 176.870 -0.219 0.000 1.188 127 L CA -0.342 54.335 54.840 -0.273 0.000 0.821 127 L CB 0.271 42.070 42.059 -0.432 0.000 1.102 127 L HN -0.003 nan 8.230 nan 0.000 0.470 128 D N 1.328 121.627 120.400 -0.168 0.000 2.472 128 D HA 0.152 4.792 4.640 -0.000 0.000 0.237 128 D C 0.266 176.480 176.300 -0.143 0.000 1.141 128 D CA 0.102 54.028 54.000 -0.125 0.000 0.875 128 D CB 0.802 41.548 40.800 -0.090 0.000 1.192 128 D HN 0.607 nan 8.370 nan 0.000 0.450 129 A N 2.702 125.454 122.820 -0.113 0.000 2.587 129 A HA -0.003 4.317 4.320 -0.000 0.000 0.235 129 A C 0.601 178.129 177.584 -0.094 0.000 1.044 129 A CA -0.094 51.880 52.037 -0.105 0.000 0.754 129 A CB -0.068 18.888 19.000 -0.073 0.000 0.968 129 A HN 0.685 nan 8.150 nan 0.000 0.509 130 I N 2.859 123.373 120.570 -0.094 0.000 2.533 130 I HA 0.197 4.367 4.170 -0.000 0.000 0.284 130 I C 1.194 177.283 176.117 -0.046 0.000 1.109 130 I CA 0.073 61.330 61.300 -0.071 0.000 1.412 130 I CB 0.706 38.668 38.000 -0.062 0.000 1.396 130 I HN 0.883 nan 8.210 nan 0.000 0.543 131 T N 2.299 116.831 114.554 -0.037 0.000 2.828 131 T HA 0.125 4.475 4.350 -0.000 0.000 0.290 131 T C 0.905 175.592 174.700 -0.021 0.000 1.019 131 T CA -0.582 61.502 62.100 -0.027 0.000 1.031 131 T CB 1.076 69.930 68.868 -0.023 0.000 1.001 131 T HN 0.588 nan 8.240 nan 0.000 0.531 132 D N 0.334 120.723 120.400 -0.017 0.000 2.123 132 D HA -0.103 4.536 4.640 -0.000 0.000 0.196 132 D C 1.955 178.247 176.300 -0.013 0.000 0.992 132 D CA 1.333 55.325 54.000 -0.014 0.000 0.833 132 D CB -0.119 40.673 40.800 -0.012 0.000 0.954 132 D HN 0.766 nan 8.370 nan 0.000 0.455 133 E N 0.502 120.695 120.200 -0.013 0.000 2.049 133 E HA -0.234 4.116 4.350 -0.000 0.000 0.198 133 E C 2.021 178.614 176.600 -0.012 0.000 1.007 133 E CA 1.115 57.509 56.400 -0.011 0.000 0.809 133 E CB -0.049 29.645 29.700 -0.010 0.000 0.749 133 E HN 0.354 nan 8.360 nan 0.000 0.450 134 E N 0.513 120.705 120.200 -0.013 0.000 2.085 134 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 134 E C 1.941 178.532 176.600 -0.015 0.000 0.994 134 E CA 1.492 57.884 56.400 -0.013 0.000 0.801 134 E CB -0.082 29.610 29.700 -0.014 0.000 0.743 134 E HN 0.068 nan 8.360 nan 0.000 0.453 135 N N 0.615 119.306 118.700 -0.015 0.000 2.166 135 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 135 N C 1.383 176.883 175.510 -0.017 0.000 1.019 135 N CA 1.658 54.699 53.050 -0.015 0.000 0.856 135 N CB -0.083 38.396 38.487 -0.013 0.000 0.993 135 N HN 0.187 nan 8.380 nan 0.000 0.426 136 D N -0.324 120.067 120.400 -0.015 0.000 2.116 136 D HA -0.170 4.470 4.640 -0.000 0.000 0.193 136 D C 1.748 178.038 176.300 -0.017 0.000 0.998 136 D CA 1.082 55.074 54.000 -0.014 0.000 0.836 136 D CB -0.125 40.669 40.800 -0.011 0.000 0.951 136 D HN 0.355 nan 8.370 nan 0.000 0.449 137 M N -0.214 119.375 119.600 -0.019 0.000 2.288 137 M HA -0.016 4.464 4.480 -0.000 0.000 0.266 137 M C 2.183 178.460 176.300 -0.038 0.000 1.072 137 M CA 0.405 55.691 55.300 -0.023 0.000 1.132 137 M CB -0.769 31.819 32.600 -0.021 0.000 1.386 137 M HN 0.038 nan 8.290 nan 0.000 0.432 138 L N 1.111 122.309 121.223 -0.043 0.000 2.141 138 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 138 L C 1.700 178.520 176.870 -0.083 0.000 1.094 138 L CA 1.844 56.640 54.840 -0.074 0.000 0.763 138 L CB -0.806 41.225 42.059 -0.047 0.000 0.908 138 L HN 0.169 nan 8.230 nan 0.000 0.437 139 D N -0.434 119.937 120.400 -0.048 0.000 2.221 139 D HA -0.160 4.480 4.640 -0.000 0.000 0.204 139 D C 1.987 178.263 176.300 -0.039 0.000 0.982 139 D CA 1.286 55.262 54.000 -0.040 0.000 0.857 139 D CB -0.026 40.760 40.800 -0.023 0.000 0.934 139 D HN 0.384 nan 8.370 nan 0.000 0.475 140 L N 0.060 121.263 121.223 -0.034 0.000 2.591 140 L HA 0.211 4.551 4.340 -0.000 0.000 0.228 140 L C 0.878 177.744 176.870 -0.008 0.000 1.133 140 L CA -0.414 54.419 54.840 -0.010 0.000 0.880 140 L CB -0.075 41.983 42.059 -0.002 0.000 1.033 140 L HN -0.143 nan 8.230 nan 0.000 0.450 141 A N -0.203 122.573 122.820 -0.073 0.000 2.488 141 A HA 0.033 4.353 4.320 -0.000 0.000 0.249 141 A C -0.654 176.938 177.584 0.012 0.000 1.083 141 A CA -0.047 51.929 52.037 -0.103 0.000 0.768 141 A CB -0.206 18.497 19.000 -0.495 0.000 1.017 141 A HN 0.247 nan 8.150 nan 0.000 0.496 142 Y N 2.084 122.408 120.300 0.040 0.000 2.377 142 Y HA 0.389 4.939 4.550 -0.000 0.000 0.330 142 Y C 1.295 177.278 175.900 0.138 0.000 1.108 142 Y CA 0.797 58.940 58.100 0.072 0.000 1.308 142 Y CB 0.568 39.072 38.460 0.073 0.000 1.216 142 Y HN 1.453 nan 8.280 nan 0.000 0.518 143 G N 5.268 113.707 108.800 -0.602 0.000 2.246 143 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.273 143 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.273 143 G C -0.369 174.528 174.900 -0.005 0.000 1.055 143 G CA 0.022 44.922 45.100 -0.332 0.000 0.851 143 G HN 0.830 nan 8.290 nan 0.000 0.500 144 L N 1.887 123.083 121.223 -0.044 0.000 2.578 144 L HA 0.525 4.865 4.340 -0.000 0.000 0.279 144 L C 1.117 177.997 176.870 0.017 0.000 1.227 144 L CA 1.308 56.137 54.840 -0.018 0.000 0.900 144 L CB 0.398 42.404 42.059 -0.089 0.000 1.144 144 L HN 0.680 nan 8.230 nan 0.000 0.496 145 T N -0.005 114.593 114.554 0.073 0.000 2.926 145 T HA 0.442 4.791 4.350 -0.000 0.000 0.289 145 T C 0.426 175.120 174.700 -0.010 0.000 1.054 145 T CA -0.110 62.005 62.100 0.024 0.000 1.015 145 T CB 1.286 70.171 68.868 0.028 0.000 1.167 145 T HN 0.633 nan 8.240 nan 0.000 0.526 146 D N -0.481 119.879 120.400 -0.067 0.000 2.352 146 D HA 0.026 4.665 4.640 -0.000 0.000 0.232 146 D C 0.978 177.023 176.300 -0.425 0.000 1.055 146 D CA -0.031 53.889 54.000 -0.134 0.000 0.891 146 D CB 0.017 40.758 40.800 -0.098 0.000 0.897 146 D HN 0.393 nan 8.370 nan 0.000 0.529 147 R N -0.132 120.139 120.500 -0.382 0.000 2.600 147 R HA 0.256 4.596 4.340 -0.000 0.000 0.392 147 R C -0.280 176.016 176.300 -0.007 0.000 1.032 147 R CA -0.291 55.427 56.100 -0.637 0.000 1.139 147 R CB 0.550 30.655 30.300 -0.325 0.000 1.400 147 R HN -0.008 nan 8.270 nan 0.000 0.566 148 S N 1.527 117.322 115.700 0.158 0.000 2.562 148 S HA 0.494 4.963 4.470 -0.000 0.000 0.275 148 S C 0.226 175.073 174.600 0.412 0.000 1.281 148 S CA -0.340 58.093 58.200 0.390 0.000 1.045 148 S CB 1.458 64.881 63.200 0.373 0.000 0.962 148 S HN 0.062 nan 8.310 nan 0.000 0.503 149 R N 0.983 121.779 120.500 0.493 0.000 2.781 149 R HA 0.442 4.782 4.340 -0.000 0.000 0.269 149 R C -1.291 175.223 176.300 0.355 0.000 1.025 149 R CA -0.829 55.454 56.100 0.306 0.000 0.914 149 R CB 0.763 31.121 30.300 0.098 0.000 1.236 149 R HN 0.523 nan 8.270 nan 0.000 0.465 150 L N 1.417 122.761 121.223 0.202 0.000 2.261 150 L HA 0.252 4.592 4.340 -0.000 0.000 0.289 150 L C 1.632 178.631 176.870 0.215 0.000 1.059 150 L CA -0.115 54.828 54.840 0.171 0.000 0.816 150 L CB 1.260 43.359 42.059 0.067 0.000 1.191 150 L HN 0.916 nan 8.230 nan 0.000 0.431 151 G N 1.944 110.923 108.800 0.299 0.000 2.501 151 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 151 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 151 G C 1.367 176.429 174.900 0.271 0.000 1.114 151 G CA 0.932 46.263 45.100 0.385 0.000 0.757 151 G HN 0.856 nan 8.290 nan 0.000 0.559 152 C N -1.643 117.757 119.300 0.167 0.000 2.696 152 C HA 0.336 4.796 4.460 -0.000 0.000 0.264 152 C C 1.946 176.986 174.990 0.084 0.000 1.288 152 C CA -0.124 58.965 59.018 0.118 0.000 1.717 152 C CB 0.023 27.799 27.740 0.059 0.000 1.893 152 C HN 0.299 nan 8.230 nan 0.000 0.577 153 Q N 0.728 120.575 119.800 0.078 0.000 2.319 153 Q HA 0.353 4.693 4.340 -0.000 0.000 0.209 153 Q C 0.217 176.237 176.000 0.033 0.000 0.884 153 Q CA 0.386 56.214 55.803 0.041 0.000 0.938 153 Q CB 0.480 29.229 28.738 0.018 0.000 1.098 153 Q HN 0.576 nan 8.270 nan 0.000 0.517 154 I N 1.052 121.666 120.570 0.074 0.000 2.304 154 I HA 0.141 4.311 4.170 -0.000 0.000 0.291 154 I C 0.000 176.166 176.117 0.082 0.000 1.018 154 I CA -0.976 60.354 61.300 0.051 0.000 1.260 154 I CB 0.529 38.581 38.000 0.086 0.000 1.390 154 I HN -0.067 nan 8.210 nan 0.000 0.475 155 C N 6.745 126.068 119.300 0.039 0.000 2.365 155 C HA 0.454 4.914 4.460 -0.000 0.000 0.351 155 C C 0.791 175.806 174.990 0.042 0.000 1.240 155 C CA -0.843 58.202 59.018 0.045 0.000 2.062 155 C CB 0.892 28.647 27.740 0.025 0.000 2.387 155 C HN 0.547 nan 8.230 nan 0.000 0.537 156 L N 3.798 125.052 121.223 0.052 0.000 2.455 156 L HA 0.273 4.613 4.340 -0.000 0.000 0.272 156 L C 0.937 177.822 176.870 0.025 0.000 1.174 156 L CA 0.612 55.478 54.840 0.043 0.000 0.869 156 L CB 0.282 42.367 42.059 0.044 0.000 1.130 156 L HN 0.863 nan 8.230 nan 0.000 0.474 157 T N -1.357 113.209 114.554 0.020 0.000 2.932 157 T HA 0.164 4.513 4.350 -0.000 0.000 0.289 157 T C 0.810 175.520 174.700 0.017 0.000 1.039 157 T CA -0.893 61.215 62.100 0.013 0.000 1.024 157 T CB 2.131 71.002 68.868 0.005 0.000 1.090 157 T HN 0.302 nan 8.240 nan 0.000 0.496 158 K N 0.913 121.322 120.400 0.015 0.000 2.160 158 K HA -0.112 4.207 4.320 -0.000 0.000 0.206 158 K C 2.572 179.186 176.600 0.024 0.000 1.047 158 K CA 1.970 58.267 56.287 0.017 0.000 0.930 158 K CB -1.288 31.221 32.500 0.014 0.000 0.720 158 K HN 0.883 nan 8.250 nan 0.000 0.450 159 S N -0.492 115.225 115.700 0.028 0.000 2.603 159 S HA 0.032 4.502 4.470 -0.000 0.000 0.229 159 S C 1.659 176.295 174.600 0.060 0.000 0.972 159 S CA 0.938 59.166 58.200 0.046 0.000 0.935 159 S CB -0.284 62.945 63.200 0.048 0.000 0.769 159 S HN 0.452 nan 8.310 nan 0.000 0.536 160 M N 1.362 120.986 119.600 0.040 0.000 2.561 160 M HA 0.184 4.664 4.480 -0.000 0.000 0.238 160 M C 0.216 176.533 176.300 0.028 0.000 1.131 160 M CA -0.027 55.296 55.300 0.038 0.000 1.046 160 M CB -0.327 32.291 32.600 0.030 0.000 1.532 160 M HN 0.179 nan 8.290 nan 0.000 0.497 161 D N 1.713 122.129 120.400 0.027 0.000 2.533 161 D HA -0.088 4.552 4.640 -0.000 0.000 0.236 161 D C 0.462 176.776 176.300 0.022 0.000 1.137 161 D CA 1.132 55.138 54.000 0.009 0.000 0.867 161 D CB 0.322 41.131 40.800 0.015 0.000 1.170 161 D HN 0.173 nan 8.370 nan 0.000 0.474 162 N N 1.312 119.996 118.700 -0.026 0.000 2.741 162 N HA -0.207 4.532 4.740 -0.000 0.000 0.251 162 N C -0.035 175.543 175.510 0.114 0.000 1.112 162 N CA 0.920 53.984 53.050 0.024 0.000 0.750 162 N CB -1.434 37.123 38.487 0.118 0.000 1.119 162 N HN 0.662 nan 8.380 nan 0.000 0.561 163 M N -1.068 118.557 119.600 0.041 0.000 2.226 163 M HA 0.313 4.793 4.480 -0.000 0.000 0.324 163 M C 0.040 176.353 176.300 0.021 0.000 1.112 163 M CA 0.422 55.751 55.300 0.047 0.000 1.176 163 M CB 0.691 33.290 32.600 -0.002 0.000 1.430 163 M HN -0.047 nan 8.290 nan 0.000 0.462 164 T N 2.677 117.232 114.554 0.002 0.000 2.792 164 T HA 0.611 4.961 4.350 -0.000 0.000 0.280 164 T C -0.410 174.163 174.700 -0.212 0.000 0.990 164 T CA -0.820 61.244 62.100 -0.061 0.000 0.960 164 T CB 1.430 70.295 68.868 -0.004 0.000 0.939 164 T HN 0.672 nan 8.240 nan 0.000 0.439 165 V N 1.618 121.298 119.914 -0.391 0.000 2.715 165 V HA 0.790 4.909 4.120 -0.000 0.000 0.310 165 V C -0.325 175.567 176.094 -0.336 0.000 1.054 165 V CA -1.371 60.617 62.300 -0.519 0.000 0.928 165 V CB 1.810 33.125 31.823 -0.847 0.000 1.007 165 V HN 0.849 nan 8.190 nan 0.000 0.437 166 R N 2.354 122.697 120.500 -0.263 0.000 2.514 166 R HA 0.734 5.074 4.340 -0.000 0.000 0.301 166 R C -1.370 174.861 176.300 -0.115 0.000 0.962 166 R CA -0.625 55.392 56.100 -0.139 0.000 0.882 166 R CB 2.048 32.287 30.300 -0.102 0.000 1.143 166 R HN 0.765 nan 8.270 nan 0.000 0.452 167 V N 6.971 126.863 119.914 -0.036 0.000 2.389 167 V HA 0.288 4.408 4.120 -0.000 0.000 0.264 167 V C -1.800 174.281 176.094 -0.022 0.000 1.049 167 V CA -1.462 60.841 62.300 0.006 0.000 0.932 167 V CB 0.650 32.499 31.823 0.043 0.000 1.011 167 V HN 0.810 nan 8.190 nan 0.000 0.475 168 P HA 0.243 nan 4.420 nan 0.000 0.276 168 P C -0.285 177.039 177.300 0.040 0.000 1.252 168 P CA -0.635 62.428 63.100 -0.062 0.000 0.802 168 P CB 0.749 32.323 31.700 -0.209 0.000 1.035 169 E N -0.114 120.135 120.200 0.083 0.000 2.390 169 E HA 0.244 4.594 4.350 -0.000 0.000 0.261 169 E C -0.024 176.684 176.600 0.180 0.000 1.076 169 E CA -0.641 55.827 56.400 0.114 0.000 0.905 169 E CB 0.016 29.784 29.700 0.113 0.000 0.984 169 E HN 0.469 nan 8.360 nan 0.000 0.427 170 T N -0.785 113.825 114.554 0.094 0.000 2.847 170 T HA 0.074 4.424 4.350 -0.000 0.000 0.279 170 T C 1.017 175.577 174.700 -0.233 0.000 0.984 170 T CA -0.393 61.727 62.100 0.033 0.000 0.988 170 T CB 1.509 70.379 68.868 0.003 0.000 1.040 170 T HN 0.426 nan 8.240 nan 0.000 0.528 171 V N 1.185 120.778 119.914 -0.534 0.000 2.469 171 V HA -0.071 4.048 4.120 -0.000 0.000 0.251 171 V C 2.749 178.578 176.094 -0.442 0.000 1.064 171 V CA 2.522 64.227 62.300 -0.991 0.000 1.066 171 V CB -1.421 29.993 31.823 -0.681 0.000 0.667 171 V HN 1.060 nan 8.190 nan 0.000 0.461 172 A N -0.618 122.063 122.820 -0.231 0.000 1.930 172 A HA -0.187 4.132 4.320 -0.000 0.000 0.217 172 A C 1.945 179.473 177.584 -0.094 0.000 1.175 172 A CA 1.685 53.646 52.037 -0.126 0.000 0.627 172 A CB -0.596 18.360 19.000 -0.074 0.000 0.815 172 A HN 0.625 nan 8.150 nan 0.000 0.443 173 D N 0.294 120.645 120.400 -0.081 0.000 2.144 173 D HA -0.066 4.574 4.640 -0.000 0.000 0.199 173 D C 2.049 178.331 176.300 -0.029 0.000 0.984 173 D CA 1.525 55.505 54.000 -0.033 0.000 0.834 173 D CB -0.269 40.532 40.800 0.000 0.000 0.955 173 D HN 0.463 nan 8.370 nan 0.000 0.465 174 A N 0.544 123.327 122.820 -0.062 0.000 2.072 174 A HA -0.044 4.275 4.320 -0.000 0.000 0.216 174 A C 1.474 179.046 177.584 -0.021 0.000 1.156 174 A CA -0.050 51.982 52.037 -0.008 0.000 0.701 174 A CB -0.176 18.852 19.000 0.047 0.000 0.816 174 A HN 0.033 nan 8.150 nan 0.000 0.458 175 R N 0.518 120.979 120.500 -0.065 0.000 2.370 175 R HA 0.173 4.513 4.340 -0.000 0.000 0.309 175 R C 0.572 176.860 176.300 -0.020 0.000 1.059 175 R CA 0.317 56.390 56.100 -0.046 0.000 0.981 175 R CB 0.461 30.721 30.300 -0.067 0.000 0.972 175 R HN 0.335 nan 8.270 nan 0.000 0.437 176 Q N 1.713 121.511 119.800 -0.005 0.000 2.250 176 Q HA 0.048 4.387 4.340 -0.000 0.000 0.200 176 Q C 0.477 176.475 176.000 -0.003 0.000 0.941 176 Q CA 1.033 56.836 55.803 -0.000 0.000 0.872 176 Q CB 0.458 29.200 28.738 0.007 0.000 0.965 176 Q HN 0.900 nan 8.270 nan 0.000 0.480 177 S N -1.658 114.040 115.700 -0.003 0.000 2.625 177 S HA 0.663 5.132 4.470 -0.000 0.000 0.271 177 S C -0.770 173.827 174.600 -0.005 0.000 1.161 177 S CA -0.974 57.224 58.200 -0.004 0.000 0.820 177 S CB 1.061 64.261 63.200 0.000 0.000 1.137 177 S HN 0.295 nan 8.310 nan 0.000 0.470 178 I N 1.860 122.427 120.570 -0.005 0.000 2.396 178 I HA 0.303 4.473 4.170 -0.000 0.000 0.292 178 I C -0.352 175.764 176.117 -0.001 0.000 0.999 178 I CA -0.511 60.786 61.300 -0.005 0.000 1.310 178 I CB 0.886 38.883 38.000 -0.006 0.000 1.404 178 I HN 0.623 nan 8.210 nan 0.000 0.496 179 D N 4.590 124.990 120.400 0.001 0.000 2.357 179 D HA 0.123 4.762 4.640 -0.000 0.000 0.242 179 D C -0.292 176.011 176.300 0.005 0.000 1.153 179 D CA -0.143 53.860 54.000 0.005 0.000 0.918 179 D CB 1.065 41.870 40.800 0.008 0.000 1.181 179 D HN 0.023 nan 8.370 nan 0.000 0.435 180 V N 1.399 121.316 119.914 0.006 0.000 2.470 180 V HA 0.353 4.473 4.120 -0.000 0.000 0.276 180 V C 1.135 177.233 176.094 0.008 0.000 1.040 180 V CA -0.199 62.104 62.300 0.006 0.000 1.008 180 V CB 0.759 32.586 31.823 0.007 0.000 0.990 180 V HN 0.555 nan 8.190 nan 0.000 0.477 181 G N 4.348 113.152 108.800 0.007 0.000 2.444 181 G HA2 0.576 4.536 3.960 -0.000 0.000 0.268 181 G HA3 0.576 4.536 3.960 -0.000 0.000 0.268 181 G C -0.565 174.341 174.900 0.009 0.000 1.203 181 G CA -0.395 44.709 45.100 0.008 0.000 0.835 181 G HN 0.687 nan 8.290 nan 0.000 0.543 182 K N 0.242 120.648 120.400 0.011 0.000 2.575 182 K HA 0.281 4.601 4.320 -0.000 0.000 0.255 182 K C 0.849 177.457 176.600 0.014 0.000 0.953 182 K CA -0.317 55.978 56.287 0.014 0.000 0.840 182 K CB 1.306 33.816 32.500 0.015 0.000 1.303 182 K HN 0.565 nan 8.250 nan 0.000 0.438 183 T N -1.540 113.023 114.554 0.015 0.000 2.983 183 T HA 0.078 4.428 4.350 -0.000 0.000 0.250 183 T C 0.823 175.535 174.700 0.019 0.000 1.037 183 T CA 0.750 62.859 62.100 0.016 0.000 1.142 183 T CB -0.102 68.775 68.868 0.014 0.000 0.876 183 T HN 0.472 nan 8.240 nan 0.000 0.455 184 S N 0.006 115.721 115.700 0.024 0.000 2.634 184 S HA 0.781 5.251 4.470 -0.000 0.000 0.296 184 S C 0.582 175.204 174.600 0.037 0.000 1.104 184 S CA -0.560 57.658 58.200 0.030 0.000 0.920 184 S CB 1.642 64.864 63.200 0.036 0.000 1.111 184 S HN 0.434 nan 8.310 nan 0.000 0.493 185 A N -0.237 122.608 122.820 0.041 0.000 2.291 185 A HA 0.263 4.583 4.320 -0.000 0.000 0.220 185 A C 0.559 178.187 177.584 0.073 0.000 1.262 185 A CA 0.028 52.094 52.037 0.048 0.000 0.867 185 A CB -0.630 18.396 19.000 0.044 0.000 0.888 185 A HN 0.762 nan 8.150 nan 0.000 0.487 186 E N 0.956 121.204 120.200 0.081 0.000 2.175 186 E HA 0.190 4.540 4.350 -0.000 0.000 0.278 186 E C -0.807 175.866 176.600 0.121 0.000 0.969 186 E CA -0.807 55.672 56.400 0.132 0.000 0.796 186 E CB 0.521 30.298 29.700 0.127 0.000 1.104 186 E HN 0.319 nan 8.360 nan 0.000 0.395 187 N N 2.953 121.748 118.700 0.158 0.000 2.412 187 N HA -0.082 4.658 4.740 -0.000 0.000 0.254 187 N C 0.855 176.355 175.510 -0.016 0.000 1.232 187 N CA 0.036 53.091 53.050 0.008 0.000 0.880 187 N CB 0.706 39.061 38.487 -0.221 0.000 1.076 187 N HN 0.488 nan 8.380 nan 0.000 0.458 188 L N 4.118 125.323 121.223 -0.030 0.000 2.083 188 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 188 L C 1.856 178.712 176.870 -0.023 0.000 1.083 188 L CA 1.641 56.475 54.840 -0.009 0.000 0.752 188 L CB -1.058 41.000 42.059 -0.002 0.000 0.899 188 L HN 0.675 nan 8.230 nan 0.000 0.433 189 Y N -0.173 119.977 120.300 -0.250 0.000 2.181 189 Y HA -0.322 4.228 4.550 -0.000 0.000 0.284 189 Y C 1.957 177.736 175.900 -0.202 0.000 1.179 189 Y CA 2.057 59.979 58.100 -0.297 0.000 1.179 189 Y CB -0.699 37.472 38.460 -0.482 0.000 0.973 189 Y HN 0.295 nan 8.280 nan 0.000 0.519 190 F N -0.325 119.551 119.950 -0.124 0.000 2.219 190 F HA -0.030 4.497 4.527 -0.000 0.000 0.294 190 F C 1.920 177.641 175.800 -0.133 0.000 1.086 190 F CA 0.552 58.429 58.000 -0.205 0.000 1.330 190 F CB -0.441 38.508 39.000 -0.084 0.000 1.047 190 F HN -0.002 nan 8.300 nan 0.000 0.495 191 Q N 0.000 119.855 119.800 0.092 0.000 2.315 191 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 191 Q CA 0.000 55.832 55.803 0.049 0.000 1.022 191 Q CB 0.000 28.768 28.738 0.051 0.000 1.108 191 Q HN 0.000 nan 8.270 nan 0.000 0.481