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_G 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 0.737 121.142 120.400 0.009 0.000 2.398 65 D HA 0.393 5.034 4.640 0.002 0.000 0.247 65 D C -0.210 176.096 176.300 0.009 0.000 1.227 65 D CA -0.031 53.974 54.000 0.008 0.000 0.980 65 D CB 0.912 41.717 40.800 0.008 0.000 1.106 65 D HN 0.366 nan 8.370 nan 0.000 0.493 66 K N 0.331 120.735 120.400 0.008 0.000 2.259 66 K HA 0.563 4.884 4.320 0.002 0.000 0.249 66 K C -0.263 176.339 176.600 0.004 0.000 0.942 66 K CA -0.663 55.629 56.287 0.008 0.000 0.816 66 K CB 2.058 34.562 32.500 0.007 0.000 1.155 66 K HN 0.408 nan 8.250 nan 0.000 0.428 67 I N -2.229 118.341 120.570 0.001 0.000 3.002 67 I HA 0.478 4.649 4.170 0.002 0.000 0.310 67 I C -0.521 175.578 176.117 -0.030 0.000 1.087 67 I CA -0.668 60.626 61.300 -0.010 0.000 1.017 67 I CB 2.304 40.301 38.000 -0.005 0.000 1.226 67 I HN 0.252 nan 8.210 nan 0.000 0.443 68 T N 3.383 117.901 114.554 -0.061 0.000 2.799 68 T HA 0.593 4.944 4.350 0.002 0.000 0.286 68 T C -0.365 174.202 174.700 -0.222 0.000 0.973 68 T CA -0.373 61.647 62.100 -0.134 0.000 1.035 68 T CB 1.336 70.109 68.868 -0.159 0.000 0.932 68 T HN 0.421 nan 8.240 nan 0.000 0.469 69 V N 4.635 124.407 119.914 -0.236 0.000 2.588 69 V HA 0.350 4.471 4.120 0.002 0.000 0.304 69 V C -0.516 175.396 176.094 -0.304 0.000 1.042 69 V CA -1.040 61.095 62.300 -0.275 0.000 0.877 69 V CB 1.621 33.345 31.823 -0.164 0.000 0.996 69 V HN 0.847 nan 8.190 nan 0.000 0.425 70 H N 4.112 123.127 119.070 -0.092 0.000 2.489 70 H HA 0.506 5.063 4.556 0.002 0.000 0.322 70 H C -1.083 174.139 175.328 -0.176 0.000 1.091 70 H CA -0.352 55.676 56.048 -0.034 0.000 1.291 70 H CB 1.281 31.021 29.762 -0.036 0.000 1.436 70 H HN 0.472 nan 8.280 nan 0.000 0.480 71 F N 2.333 122.294 119.950 0.018 0.000 2.458 71 F HA 0.352 4.880 4.527 0.002 0.000 0.336 71 F C 0.634 176.404 175.800 -0.050 0.000 1.114 71 F CA -0.704 57.258 58.000 -0.063 0.000 0.987 71 F CB 1.422 40.350 39.000 -0.119 0.000 1.130 71 F HN 0.275 nan 8.300 nan 0.000 0.458 72 I N 3.586 124.202 120.570 0.078 0.000 2.315 72 I HA 0.170 4.341 4.170 0.002 0.000 0.291 72 I C 0.144 176.283 176.117 0.037 0.000 1.006 72 I CA -0.507 60.815 61.300 0.037 0.000 1.265 72 I CB 0.646 38.641 38.000 -0.009 0.000 1.387 72 I HN 0.567 nan 8.210 nan 0.000 0.475 73 N N 4.769 123.484 118.700 0.025 0.000 2.381 73 N HA 0.205 4.947 4.740 0.002 0.000 0.254 73 N C 1.086 176.598 175.510 0.003 0.000 1.264 73 N CA -0.115 52.938 53.050 0.004 0.000 0.942 73 N CB 0.998 39.476 38.487 -0.014 0.000 1.190 73 N HN 0.402 nan 8.380 nan 0.000 0.495 74 R N 0.093 120.596 120.500 0.005 0.000 2.105 74 R HA -0.108 4.233 4.340 0.002 0.000 0.239 74 R C 0.582 176.887 176.300 0.007 0.000 1.135 74 R CA 1.390 57.497 56.100 0.012 0.000 0.967 74 R CB -0.037 30.277 30.300 0.023 0.000 0.861 74 R HN 0.550 nan 8.270 nan 0.000 0.442 75 D N -0.988 119.413 120.400 0.002 0.000 2.263 75 D HA -0.038 4.603 4.640 0.002 0.000 0.208 75 D C 1.210 177.509 176.300 -0.002 0.000 0.971 75 D CA 1.479 55.478 54.000 -0.001 0.000 0.867 75 D CB -0.010 40.787 40.800 -0.006 0.000 0.929 75 D HN 0.486 nan 8.370 nan 0.000 0.492 76 G N 0.818 109.617 108.800 -0.001 0.000 2.157 76 G HA2 -0.289 3.672 3.960 0.002 0.000 0.239 76 G HA3 -0.289 3.672 3.960 0.002 0.000 0.239 76 G C 0.133 175.030 174.900 -0.004 0.000 0.982 76 G CA 0.205 45.303 45.100 -0.003 0.000 0.650 76 G HN 0.443 nan 8.290 nan 0.000 0.527 77 E N 0.803 121.002 120.200 -0.003 0.000 2.231 77 E HA 0.593 4.944 4.350 0.002 0.000 0.277 77 E C -0.196 176.410 176.600 0.009 0.000 0.999 77 E CA -0.323 56.076 56.400 -0.002 0.000 0.827 77 E CB 0.730 30.426 29.700 -0.006 0.000 1.101 77 E HN 0.080 nan 8.360 nan 0.000 0.393 78 T N 4.995 119.556 114.554 0.012 0.000 2.744 78 T HA 0.356 4.707 4.350 0.002 0.000 0.291 78 T C -0.247 174.488 174.700 0.058 0.000 0.957 78 T CA -0.490 61.631 62.100 0.035 0.000 1.002 78 T CB 0.227 69.098 68.868 0.006 0.000 0.919 78 T HN 0.342 nan 8.240 nan 0.000 0.468 79 L N 3.227 124.511 121.223 0.102 0.000 2.313 79 L HA 0.494 4.835 4.340 0.002 0.000 0.283 79 L C 0.367 177.350 176.870 0.189 0.000 1.013 79 L CA -0.794 54.100 54.840 0.090 0.000 0.816 79 L CB 1.479 43.539 42.059 0.003 0.000 1.236 79 L HN 0.531 nan 8.230 nan 0.000 0.419 80 T N 1.253 115.906 114.554 0.165 0.000 2.794 80 T HA 0.537 4.888 4.350 0.002 0.000 0.280 80 T C -0.092 174.660 174.700 0.086 0.000 0.987 80 T CA -0.251 61.965 62.100 0.194 0.000 0.993 80 T CB 1.869 70.888 68.868 0.253 0.000 0.939 80 T HN 0.672 nan 8.240 nan 0.000 0.449 81 T N 2.153 116.743 114.554 0.060 0.000 2.754 81 T HA 0.574 4.925 4.350 0.002 0.000 0.296 81 T C -1.673 173.033 174.700 0.010 0.000 1.205 81 T CA -0.786 61.335 62.100 0.034 0.000 1.009 81 T CB 1.356 70.244 68.868 0.033 0.000 1.368 81 T HN 0.422 nan 8.240 nan 0.000 0.509 82 K N 0.597 121.004 120.400 0.012 0.000 2.397 82 K HA 0.629 4.950 4.320 0.002 0.000 0.253 82 K C -0.617 175.995 176.600 0.020 0.000 0.932 82 K CA -0.876 55.413 56.287 0.005 0.000 0.795 82 K CB 1.981 34.481 32.500 0.000 0.000 1.159 82 K HN 0.730 nan 8.250 nan 0.000 0.424 83 G N 2.070 110.884 108.800 0.024 0.000 2.533 83 G HA2 0.397 4.358 3.960 0.002 0.000 0.304 83 G HA3 0.397 4.358 3.960 0.002 0.000 0.304 83 G C -1.071 173.844 174.900 0.026 0.000 1.263 83 G CA -0.699 44.422 45.100 0.035 0.000 0.964 83 G HN 0.363 nan 8.290 nan 0.000 0.479 84 K N 0.378 120.794 120.400 0.027 0.000 2.298 84 K HA 0.354 4.676 4.320 0.002 0.000 0.280 84 K C 0.230 176.845 176.600 0.025 0.000 1.032 84 K CA -0.461 55.839 56.287 0.022 0.000 0.958 84 K CB 1.801 34.313 32.500 0.021 0.000 0.978 84 K HN 0.209 nan 8.250 nan 0.000 0.472 85 V N 2.533 122.459 119.914 0.020 0.000 2.694 85 V HA 0.043 4.164 4.120 0.002 0.000 0.306 85 V C 1.492 177.599 176.094 0.021 0.000 1.054 85 V CA 1.667 63.979 62.300 0.020 0.000 1.161 85 V CB 0.366 32.198 31.823 0.015 0.000 0.916 85 V HN 1.156 nan 8.190 nan 0.000 0.490 86 G N 3.596 112.410 108.800 0.023 0.000 2.234 86 G HA2 -0.191 3.770 3.960 0.002 0.000 0.235 86 G HA3 -0.191 3.770 3.960 0.002 0.000 0.235 86 G C -0.016 174.902 174.900 0.030 0.000 0.997 86 G CA 0.081 45.194 45.100 0.022 0.000 0.623 86 G HN 0.667 nan 8.290 nan 0.000 0.514 87 D N 1.239 121.662 120.400 0.038 0.000 2.341 87 D HA 0.527 5.168 4.640 0.002 0.000 0.245 87 D C 1.073 177.414 176.300 0.068 0.000 1.106 87 D CA 0.681 54.711 54.000 0.050 0.000 0.905 87 D CB 1.429 42.260 40.800 0.052 0.000 1.202 87 D HN 0.550 nan 8.370 nan 0.000 0.426 88 S N 1.020 116.767 115.700 0.079 0.000 2.603 88 S HA 0.160 4.631 4.470 0.002 0.000 0.268 88 S C 1.433 176.123 174.600 0.150 0.000 1.317 88 S CA -0.652 57.612 58.200 0.107 0.000 1.012 88 S CB 0.733 63.995 63.200 0.102 0.000 0.926 88 S HN 0.433 nan 8.310 nan 0.000 0.539 89 L N 1.233 122.575 121.223 0.200 0.000 2.191 89 L HA -0.064 4.277 4.340 0.002 0.000 0.212 89 L C 2.394 179.451 176.870 0.312 0.000 1.103 89 L CA 0.769 55.769 54.840 0.266 0.000 0.769 89 L CB -0.605 41.635 42.059 0.301 0.000 0.908 89 L HN 0.747 nan 8.230 nan 0.000 0.438 90 L N -0.226 121.183 121.223 0.310 0.000 2.017 90 L HA -0.240 4.101 4.340 0.002 0.000 0.208 90 L C 2.078 179.066 176.870 0.198 0.000 1.073 90 L CA 1.911 56.949 54.840 0.331 0.000 0.745 90 L CB -0.752 41.443 42.059 0.227 0.000 0.894 90 L HN 0.224 nan 8.230 nan 0.000 0.432 91 D N -0.669 119.815 120.400 0.140 0.000 2.133 91 D HA -0.195 4.447 4.640 0.002 0.000 0.195 91 D C 2.320 178.665 176.300 0.075 0.000 0.997 91 D CA 1.757 55.812 54.000 0.091 0.000 0.840 91 D CB -0.333 40.511 40.800 0.074 0.000 0.947 91 D HN 0.316 nan 8.370 nan 0.000 0.452 92 V N 0.722 120.696 119.914 0.099 0.000 2.295 92 V HA -0.209 3.912 4.120 0.002 0.000 0.246 92 V C 2.712 178.795 176.094 -0.019 0.000 1.049 92 V CA 1.036 63.381 62.300 0.075 0.000 1.024 92 V CB -0.468 31.455 31.823 0.167 0.000 0.648 92 V HN 0.055 nan 8.190 nan 0.000 0.447 93 V N -0.331 119.548 119.914 -0.058 0.000 2.287 93 V HA -0.234 3.887 4.120 0.002 0.000 0.248 93 V C 2.358 178.385 176.094 -0.111 0.000 1.053 93 V CA 2.064 64.226 62.300 -0.230 0.000 1.027 93 V CB -0.497 31.154 31.823 -0.286 0.000 0.646 93 V HN 0.401 nan 8.190 nan 0.000 0.447 94 V N -0.446 119.462 119.914 -0.010 0.000 2.302 94 V HA -0.178 3.943 4.120 0.002 0.000 0.243 94 V C 2.334 178.423 176.094 -0.009 0.000 1.036 94 V CA 1.780 64.084 62.300 0.006 0.000 1.020 94 V CB -0.571 31.279 31.823 0.044 0.000 0.657 94 V HN 0.558 nan 8.190 nan 0.000 0.453 95 E N 0.214 120.413 120.200 -0.000 0.000 2.265 95 E HA -0.161 4.190 4.350 0.002 0.000 0.196 95 E C 1.321 177.910 176.600 -0.017 0.000 0.996 95 E CA 1.156 57.555 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 0.692 nan 8.360 nan 0.000 0.491 96 N N 0.309 118.986 118.700 -0.039 0.000 2.203 96 N HA 0.034 4.775 4.740 0.002 0.000 0.207 96 N C -0.723 174.742 175.510 -0.073 0.000 1.130 96 N CA -0.240 52.778 53.050 -0.054 0.000 0.861 96 N CB 0.533 38.981 38.487 -0.065 0.000 1.005 96 N HN -0.052 nan 8.380 nan 0.000 0.507 97 N N 1.333 119.990 118.700 -0.071 0.000 2.688 97 N HA -0.162 4.579 4.740 0.002 0.000 0.258 97 N C -1.084 174.366 175.510 -0.099 0.000 1.016 97 N CA 0.625 53.633 53.050 -0.069 0.000 0.747 97 N CB -1.082 37.379 38.487 -0.043 0.000 0.895 97 N HN 0.348 nan 8.380 nan 0.000 0.543 98 L N -0.490 120.637 121.223 -0.160 0.000 2.436 98 L HA 0.191 4.532 4.340 0.002 0.000 0.265 98 L C 1.194 177.961 176.870 -0.171 0.000 1.168 98 L CA -0.407 54.306 54.840 -0.212 0.000 0.815 98 L CB 0.403 42.226 42.059 -0.393 0.000 1.109 98 L HN 0.085 nan 8.230 nan 0.000 0.462 99 D N 2.642 122.952 120.400 -0.149 0.000 2.934 99 D HA 0.238 4.880 4.640 0.002 0.000 0.237 99 D C -0.452 175.786 176.300 -0.104 0.000 1.158 99 D CA 0.109 54.049 54.000 -0.099 0.000 0.971 99 D CB -0.466 40.291 40.800 -0.072 0.000 1.123 99 D HN 0.218 nan 8.370 nan 0.000 0.467 100 I N 1.549 122.047 120.570 -0.121 0.000 2.382 100 I HA 0.193 4.365 4.170 0.002 0.000 0.285 100 I C -0.160 175.958 176.117 0.002 0.000 1.007 100 I CA -1.012 60.234 61.300 -0.091 0.000 1.142 100 I CB 1.453 39.321 38.000 -0.220 0.000 1.289 100 I HN -0.170 nan 8.210 nan 0.000 0.453 101 D N 4.997 125.412 120.400 0.025 0.000 2.345 101 D HA 0.327 4.968 4.640 0.002 0.000 0.247 101 D C 1.226 177.579 176.300 0.089 0.000 1.108 101 D CA 0.583 54.609 54.000 0.044 0.000 0.894 101 D CB 1.528 42.343 40.800 0.025 0.000 1.203 101 D HN 0.869 nan 8.370 nan 0.000 0.430 102 G N 1.464 110.315 108.800 0.085 0.000 2.184 102 G HA2 -0.306 3.655 3.960 0.002 0.000 0.264 102 G HA3 -0.306 3.655 3.960 0.002 0.000 0.264 102 G C 0.273 175.242 174.900 0.116 0.000 0.975 102 G CA -0.090 45.059 45.100 0.082 0.000 0.642 102 G HN 0.474 nan 8.290 nan 0.000 0.536 103 F N 1.856 121.813 119.950 0.011 0.000 2.472 103 F HA 0.450 4.978 4.527 0.002 0.000 0.364 103 F C 1.301 177.116 175.800 0.025 0.000 1.090 103 F CA 1.110 59.125 58.000 0.024 0.000 1.188 103 F CB 0.701 39.708 39.000 0.012 0.000 1.105 103 F HN 1.081 nan 8.300 nan 0.000 0.536 104 G N 4.337 112.953 108.800 -0.306 0.000 2.248 104 G HA2 -0.186 3.775 3.960 0.002 0.000 0.252 104 G HA3 -0.186 3.775 3.960 0.002 0.000 0.252 104 G C 0.789 175.655 174.900 -0.056 0.000 1.085 104 G CA 0.130 45.125 45.100 -0.175 0.000 0.845 104 G HN 1.269 nan 8.290 nan 0.000 0.494 105 A N -0.421 122.364 122.820 -0.058 0.000 1.908 105 A HA -0.067 4.254 4.320 0.002 0.000 0.218 105 A C 2.787 180.359 177.584 -0.020 0.000 1.181 105 A CA 2.682 54.705 52.037 -0.024 0.000 0.627 105 A CB -0.960 18.027 19.000 -0.022 0.000 0.818 105 A HN 2.081 nan 8.150 nan 0.000 0.445 106 C N -1.132 118.149 119.300 -0.031 0.000 2.576 106 C HA 0.378 4.839 4.460 0.002 0.000 0.267 106 C C 0.782 175.765 174.990 -0.012 0.000 1.364 106 C CA 0.319 59.325 59.018 -0.020 0.000 1.723 106 C CB -1.782 25.945 27.740 -0.023 0.000 1.778 106 C HN 0.653 nan 8.230 nan 0.000 0.572 107 E N 0.208 120.403 120.200 -0.009 0.000 2.476 107 E HA -0.169 4.183 4.350 0.002 0.000 0.251 107 E C 1.022 177.626 176.600 0.007 0.000 1.130 107 E CA 0.676 57.079 56.400 0.006 0.000 0.736 107 E CB -1.774 27.932 29.700 0.010 0.000 1.298 107 E HN 1.430 nan 8.360 nan 0.000 0.400 108 G N 0.016 108.814 108.800 -0.003 0.000 2.160 108 G HA2 -0.352 3.609 3.960 0.002 0.000 0.244 108 G HA3 -0.352 3.609 3.960 0.002 0.000 0.244 108 G C 0.462 175.364 174.900 0.003 0.000 1.022 108 G CA 0.776 45.879 45.100 0.005 0.000 0.741 108 G HN 0.676 nan 8.290 nan 0.000 0.508 109 T N -1.868 112.684 114.554 -0.004 0.000 3.214 109 T HA 0.543 4.894 4.350 0.002 0.000 0.264 109 T C 1.168 175.864 174.700 -0.007 0.000 1.012 109 T CA 0.329 62.427 62.100 -0.003 0.000 0.901 109 T CB 0.046 68.913 68.868 -0.003 0.000 1.070 109 T HN 1.273 nan 8.240 nan 0.000 0.561 110 L N -0.171 121.047 121.223 -0.009 0.000 3.660 110 L HA -0.253 4.088 4.340 0.002 0.000 0.440 110 L C 1.110 177.972 176.870 -0.014 0.000 1.262 110 L CA 0.478 55.311 54.840 -0.012 0.000 0.837 110 L CB -1.520 40.534 42.059 -0.008 0.000 1.689 110 L HN 0.607 nan 8.230 nan 0.000 0.890 111 A N -1.613 121.197 122.820 -0.017 0.000 2.600 111 A HA 0.439 4.760 4.320 0.002 0.000 0.252 111 A C 0.521 178.094 177.584 -0.019 0.000 1.200 111 A CA 0.432 52.460 52.037 -0.015 0.000 0.981 111 A CB 0.277 19.270 19.000 -0.011 0.000 1.207 111 A HN 0.647 nan 8.150 nan 0.000 0.577 112 C N -3.178 116.105 119.300 -0.027 0.000 3.119 112 C HA 0.859 5.320 4.460 0.002 0.000 0.359 112 C C 0.740 175.709 174.990 -0.035 0.000 1.486 112 C CA 0.064 59.064 59.018 -0.030 0.000 1.556 112 C CB 1.273 28.989 27.740 -0.040 0.000 2.063 112 C HN 0.107 nan 8.230 nan 0.000 0.454 113 S N -0.395 115.287 115.700 -0.030 0.000 2.754 113 S HA 0.113 4.584 4.470 0.002 0.000 0.247 113 S C 1.172 175.761 174.600 -0.019 0.000 1.031 113 S CA 0.492 58.676 58.200 -0.026 0.000 1.014 113 S CB -0.038 63.154 63.200 -0.014 0.000 0.918 113 S HN 1.013 nan 8.310 nan 0.000 0.519 114 T N -1.344 113.161 114.554 -0.081 0.000 3.067 114 T HA -0.051 4.300 4.350 0.002 0.000 0.257 114 T C 1.803 176.265 174.700 -0.397 0.000 1.105 114 T CA 0.724 62.750 62.100 -0.124 0.000 1.104 114 T CB -0.853 67.950 68.868 -0.108 0.000 0.925 114 T HN 0.613 nan 8.240 nan 0.000 0.498 115 C N 1.134 120.135 119.300 -0.499 0.000 2.551 115 C HA 0.323 4.784 4.460 0.002 0.000 0.284 115 C C 1.193 176.103 174.990 -0.134 0.000 1.329 115 C CA -1.509 56.988 59.018 -0.868 0.000 1.683 115 C CB -2.873 24.579 27.740 -0.480 0.000 1.730 115 C HN 0.668 nan 8.230 nan 0.000 0.591 116 H N 1.149 120.179 119.070 -0.065 0.000 3.125 116 H HA 0.350 4.907 4.556 0.002 0.000 0.310 116 H C -0.612 174.855 175.328 0.232 0.000 0.980 116 H CA 0.276 56.390 56.048 0.110 0.000 1.422 116 H CB 0.242 30.060 29.762 0.094 0.000 1.432 116 H HN 0.525 nan 8.280 nan 0.000 0.577 117 L N 5.994 127.422 121.223 0.340 0.000 2.350 117 L HA 0.429 4.770 4.340 0.002 0.000 0.260 117 L C -0.558 176.345 176.870 0.055 0.000 1.015 117 L CA -0.994 53.886 54.840 0.065 0.000 0.821 117 L CB 2.342 44.383 42.059 -0.029 0.000 1.370 117 L HN 0.593 nan 8.230 nan 0.000 0.416 118 I N 0.926 121.402 120.570 -0.156 0.000 2.441 118 I HA 0.408 4.579 4.170 0.002 0.000 0.295 118 I C -0.963 175.038 176.117 -0.193 0.000 0.994 118 I CA -0.260 61.018 61.300 -0.036 0.000 1.144 118 I CB 1.556 39.509 38.000 -0.078 0.000 1.314 118 I HN 0.279 nan 8.210 nan 0.000 0.445 119 F N 3.019 122.968 119.950 -0.002 0.000 2.523 119 F HA 0.392 4.920 4.527 0.002 0.000 0.329 119 F C 0.648 176.427 175.800 -0.036 0.000 1.061 119 F CA -0.776 57.222 58.000 -0.003 0.000 0.967 119 F CB 1.156 40.210 39.000 0.091 0.000 1.218 119 F HN 0.376 nan 8.300 nan 0.000 0.480 120 E N 1.075 121.346 120.200 0.118 0.000 2.398 120 E HA -0.039 4.312 4.350 0.002 0.000 0.263 120 E C 0.006 176.643 176.600 0.062 0.000 1.046 120 E CA -0.223 56.207 56.400 0.050 0.000 0.908 120 E CB 0.600 30.297 29.700 -0.005 0.000 0.963 120 E HN 0.556 nan 8.360 nan 0.000 0.431 121 D N 1.797 122.249 120.400 0.087 0.000 2.177 121 D HA -0.252 4.390 4.640 0.002 0.000 0.189 121 D C 1.757 178.139 176.300 0.138 0.000 1.002 121 D CA 1.764 55.832 54.000 0.114 0.000 0.845 121 D CB -0.408 40.465 40.800 0.122 0.000 0.960 121 D HN 0.654 nan 8.370 nan 0.000 0.447 122 H N -0.083 119.044 119.070 0.096 0.000 2.524 122 H HA -0.005 4.553 4.556 0.002 0.000 0.282 122 H C 1.945 177.323 175.328 0.082 0.000 1.016 122 H CA 0.497 56.592 56.048 0.079 0.000 1.270 122 H CB -0.092 29.702 29.762 0.053 0.000 1.394 122 H HN 0.144 nan 8.280 nan 0.000 0.568 123 I N 0.716 120.998 120.570 -0.480 0.000 2.277 123 I HA -0.198 3.973 4.170 0.002 0.000 0.243 123 I C 2.477 178.548 176.117 -0.077 0.000 1.094 123 I CA 0.634 61.788 61.300 -0.242 0.000 1.393 123 I CB -1.408 36.491 38.000 -0.168 0.000 1.078 123 I HN 0.149 nan 8.210 nan 0.000 0.417 124 Y N 2.294 122.522 120.300 -0.121 0.000 2.081 124 Y HA -0.328 4.223 4.550 0.002 0.000 0.280 124 Y C 2.728 178.560 175.900 -0.113 0.000 1.163 124 Y CA 2.444 60.460 58.100 -0.140 0.000 1.135 124 Y CB -0.410 38.027 38.460 -0.039 0.000 0.970 124 Y HN 0.274 nan 8.280 nan 0.000 0.498 125 E N -0.219 120.012 120.200 0.051 0.000 2.233 125 E HA -0.244 4.107 4.350 0.002 0.000 0.199 125 E C 1.310 177.849 176.600 -0.101 0.000 1.004 125 E CA 1.534 57.926 56.400 -0.014 0.000 0.819 125 E CB 0.021 29.764 29.700 0.072 0.000 0.738 125 E HN 0.282 nan 8.360 nan 0.000 0.478 126 K N -0.078 120.257 120.400 -0.107 0.000 2.358 126 K HA 0.194 4.515 4.320 0.002 0.000 0.197 126 K C 0.402 176.914 176.600 -0.147 0.000 1.025 126 K CA -0.022 56.207 56.287 -0.096 0.000 1.104 126 K CB 0.299 32.772 32.500 -0.046 0.000 0.855 126 K HN 0.196 nan 8.250 nan 0.000 0.531 127 L N 1.884 122.961 121.223 -0.243 0.000 2.452 127 L HA 0.060 4.402 4.340 0.002 0.000 0.267 127 L C 0.290 177.031 176.870 -0.215 0.000 1.188 127 L CA -0.377 54.304 54.840 -0.266 0.000 0.821 127 L CB 0.293 42.099 42.059 -0.421 0.000 1.102 127 L HN -0.006 nan 8.230 nan 0.000 0.470 128 D N 1.346 121.647 120.400 -0.165 0.000 2.472 128 D HA 0.145 4.787 4.640 0.002 0.000 0.237 128 D C 0.255 176.470 176.300 -0.142 0.000 1.141 128 D CA 0.107 54.033 54.000 -0.124 0.000 0.875 128 D CB 0.800 41.546 40.800 -0.090 0.000 1.192 128 D HN 0.604 nan 8.370 nan 0.000 0.450 129 A N 2.740 125.493 122.820 -0.113 0.000 2.565 129 A HA 0.004 4.325 4.320 0.002 0.000 0.237 129 A C 0.606 178.134 177.584 -0.094 0.000 1.053 129 A CA -0.103 51.870 52.037 -0.106 0.000 0.755 129 A CB -0.093 18.863 19.000 -0.074 0.000 0.980 129 A HN 0.683 nan 8.150 nan 0.000 0.506 130 I N 3.037 123.550 120.570 -0.095 0.000 2.533 130 I HA 0.191 4.362 4.170 0.002 0.000 0.284 130 I C 1.194 177.283 176.117 -0.048 0.000 1.109 130 I CA 0.084 61.341 61.300 -0.072 0.000 1.412 130 I CB 0.709 38.671 38.000 -0.064 0.000 1.396 130 I HN 0.881 nan 8.210 nan 0.000 0.543 131 T N 2.301 116.832 114.554 -0.039 0.000 2.828 131 T HA 0.128 4.480 4.350 0.002 0.000 0.290 131 T C 0.905 175.591 174.700 -0.023 0.000 1.019 131 T CA -0.581 61.502 62.100 -0.029 0.000 1.031 131 T CB 1.075 69.929 68.868 -0.024 0.000 1.001 131 T HN 0.591 nan 8.240 nan 0.000 0.531 132 D N 0.303 120.691 120.400 -0.019 0.000 2.104 132 D HA -0.105 4.537 4.640 0.002 0.000 0.194 132 D C 1.959 178.250 176.300 -0.015 0.000 0.994 132 D CA 1.351 55.341 54.000 -0.016 0.000 0.830 132 D CB -0.129 40.663 40.800 -0.013 0.000 0.959 132 D HN 0.765 nan 8.370 nan 0.000 0.452 133 E N 0.485 120.677 120.200 -0.014 0.000 2.049 133 E HA -0.233 4.118 4.350 0.002 0.000 0.198 133 E C 2.022 178.614 176.600 -0.014 0.000 1.007 133 E CA 1.110 57.502 56.400 -0.013 0.000 0.809 133 E CB -0.047 29.647 29.700 -0.011 0.000 0.749 133 E HN 0.353 nan 8.360 nan 0.000 0.450 134 E N 0.526 120.717 120.200 -0.015 0.000 2.058 134 E HA -0.260 4.091 4.350 0.002 0.000 0.194 134 E C 1.942 178.532 176.600 -0.017 0.000 0.997 134 E CA 1.506 57.897 56.400 -0.015 0.000 0.801 134 E CB -0.087 29.604 29.700 -0.016 0.000 0.746 134 E HN 0.069 nan 8.360 nan 0.000 0.450 135 N N 0.593 119.282 118.700 -0.018 0.000 2.149 135 N HA -0.167 4.574 4.740 0.002 0.000 0.188 135 N C 1.367 176.866 175.510 -0.019 0.000 1.019 135 N CA 1.658 54.697 53.050 -0.017 0.000 0.857 135 N CB -0.083 38.395 38.487 -0.015 0.000 0.997 135 N HN 0.193 nan 8.380 nan 0.000 0.426 136 D N -0.373 120.017 120.400 -0.017 0.000 2.104 136 D HA -0.160 4.481 4.640 0.002 0.000 0.194 136 D C 1.736 178.024 176.300 -0.019 0.000 0.994 136 D CA 1.053 55.044 54.000 -0.016 0.000 0.830 136 D CB -0.118 40.674 40.800 -0.013 0.000 0.959 136 D HN 0.348 nan 8.370 nan 0.000 0.452 137 M N -0.207 119.380 119.600 -0.021 0.000 2.288 137 M HA -0.010 4.471 4.480 0.002 0.000 0.266 137 M C 2.143 178.418 176.300 -0.041 0.000 1.072 137 M CA 0.394 55.679 55.300 -0.026 0.000 1.132 137 M CB -0.720 31.866 32.600 -0.023 0.000 1.386 137 M HN 0.039 nan 8.290 nan 0.000 0.432 138 L N 1.078 122.274 121.223 -0.045 0.000 2.141 138 L HA -0.137 4.204 4.340 0.002 0.000 0.209 138 L C 1.682 178.501 176.870 -0.086 0.000 1.094 138 L CA 1.840 56.634 54.840 -0.077 0.000 0.763 138 L CB -0.797 41.232 42.059 -0.050 0.000 0.908 138 L HN 0.160 nan 8.230 nan 0.000 0.437 139 D N -0.406 119.964 120.400 -0.051 0.000 2.221 139 D HA -0.162 4.480 4.640 0.002 0.000 0.204 139 D C 1.966 178.241 176.300 -0.042 0.000 0.982 139 D CA 1.315 55.289 54.000 -0.043 0.000 0.857 139 D CB -0.036 40.749 40.800 -0.025 0.000 0.934 139 D HN 0.383 nan 8.370 nan 0.000 0.475 140 L N 0.010 121.211 121.223 -0.036 0.000 2.592 140 L HA 0.226 4.567 4.340 0.002 0.000 0.227 140 L C 0.868 177.731 176.870 -0.010 0.000 1.127 140 L CA -0.428 54.404 54.840 -0.013 0.000 0.884 140 L CB -0.064 41.992 42.059 -0.004 0.000 1.065 140 L HN -0.146 nan 8.230 nan 0.000 0.457 141 A N -0.208 122.567 122.820 -0.076 0.000 2.488 141 A HA 0.037 4.359 4.320 0.002 0.000 0.249 141 A C -0.661 176.927 177.584 0.007 0.000 1.083 141 A CA -0.051 51.924 52.037 -0.104 0.000 0.768 141 A CB -0.195 18.510 19.000 -0.491 0.000 1.017 141 A HN 0.251 nan 8.150 nan 0.000 0.496 142 Y N 2.071 122.393 120.300 0.037 0.000 2.377 142 Y HA 0.390 4.941 4.550 0.002 0.000 0.330 142 Y C 1.279 177.261 175.900 0.136 0.000 1.108 142 Y CA 0.797 58.939 58.100 0.070 0.000 1.308 142 Y CB 0.527 39.030 38.460 0.071 0.000 1.216 142 Y HN 1.459 nan 8.280 nan 0.000 0.518 143 G N 5.312 113.756 108.800 -0.593 0.000 2.225 143 G HA2 -0.309 3.652 3.960 0.002 0.000 0.264 143 G HA3 -0.309 3.652 3.960 0.002 0.000 0.264 143 G C -0.407 174.488 174.900 -0.008 0.000 1.060 143 G CA -0.005 44.895 45.100 -0.333 0.000 0.833 143 G HN 0.833 nan 8.290 nan 0.000 0.498 144 L N 1.904 123.098 121.223 -0.048 0.000 2.578 144 L HA 0.541 4.883 4.340 0.002 0.000 0.279 144 L C 1.102 177.981 176.870 0.014 0.000 1.227 144 L CA 1.286 56.113 54.840 -0.021 0.000 0.900 144 L CB 0.432 42.437 42.059 -0.090 0.000 1.144 144 L HN 0.684 nan 8.230 nan 0.000 0.496 145 T N -0.013 114.582 114.554 0.070 0.000 2.926 145 T HA 0.445 4.796 4.350 0.002 0.000 0.289 145 T C 0.356 175.050 174.700 -0.010 0.000 1.054 145 T CA -0.123 61.991 62.100 0.023 0.000 1.015 145 T CB 1.300 70.184 68.868 0.027 0.000 1.167 145 T HN 0.629 nan 8.240 nan 0.000 0.526 146 D N -0.467 119.893 120.400 -0.066 0.000 2.338 146 D HA 0.046 4.687 4.640 0.002 0.000 0.239 146 D C 0.905 176.957 176.300 -0.414 0.000 1.095 146 D CA -0.142 53.781 54.000 -0.128 0.000 0.888 146 D CB 0.021 40.765 40.800 -0.095 0.000 0.899 146 D HN 0.393 nan 8.370 nan 0.000 0.525 147 R N -0.162 120.109 120.500 -0.382 0.000 2.590 147 R HA 0.248 4.590 4.340 0.002 0.000 0.410 147 R C -0.322 175.965 176.300 -0.023 0.000 1.010 147 R CA -0.308 55.402 56.100 -0.650 0.000 1.155 147 R CB 0.542 30.637 30.300 -0.341 0.000 1.455 147 R HN -0.012 nan 8.270 nan 0.000 0.567 148 S N 1.522 117.313 115.700 0.152 0.000 2.562 148 S HA 0.509 4.980 4.470 0.002 0.000 0.275 148 S C 0.214 175.056 174.600 0.403 0.000 1.281 148 S CA -0.363 58.065 58.200 0.381 0.000 1.045 148 S CB 1.482 64.904 63.200 0.369 0.000 0.962 148 S HN 0.064 nan 8.310 nan 0.000 0.503 149 R N 0.986 121.774 120.500 0.481 0.000 2.781 149 R HA 0.444 4.785 4.340 0.002 0.000 0.269 149 R C -1.291 175.219 176.300 0.350 0.000 1.025 149 R CA -0.833 55.446 56.100 0.297 0.000 0.914 149 R CB 0.751 31.104 30.300 0.088 0.000 1.236 149 R HN 0.522 nan 8.270 nan 0.000 0.465 150 L N 1.424 122.765 121.223 0.197 0.000 2.261 150 L HA 0.253 4.594 4.340 0.002 0.000 0.289 150 L C 1.634 178.629 176.870 0.209 0.000 1.059 150 L CA -0.116 54.824 54.840 0.166 0.000 0.816 150 L CB 1.256 43.353 42.059 0.062 0.000 1.191 150 L HN 0.916 nan 8.230 nan 0.000 0.431 151 G N 1.948 110.924 108.800 0.293 0.000 2.501 151 G HA2 -0.257 3.705 3.960 0.002 0.000 0.220 151 G HA3 -0.257 3.705 3.960 0.002 0.000 0.220 151 G C 1.387 176.447 174.900 0.265 0.000 1.114 151 G CA 0.942 46.271 45.100 0.382 0.000 0.757 151 G HN 0.856 nan 8.290 nan 0.000 0.559 152 C N -1.560 117.838 119.300 0.162 0.000 2.618 152 C HA 0.324 4.785 4.460 0.002 0.000 0.264 152 C C 2.008 177.047 174.990 0.082 0.000 1.334 152 C CA -0.069 59.018 59.018 0.115 0.000 1.731 152 C CB -0.006 27.767 27.740 0.055 0.000 1.852 152 C HN 0.301 nan 8.230 nan 0.000 0.566 153 Q N 0.732 120.577 119.800 0.075 0.000 2.384 153 Q HA 0.347 4.688 4.340 0.002 0.000 0.207 153 Q C 0.279 176.298 176.000 0.033 0.000 0.904 153 Q CA 0.422 56.248 55.803 0.039 0.000 0.933 153 Q CB 0.406 29.154 28.738 0.016 0.000 1.077 153 Q HN 0.575 nan 8.270 nan 0.000 0.522 154 I N 1.047 121.660 120.570 0.072 0.000 2.304 154 I HA 0.131 4.302 4.170 0.002 0.000 0.291 154 I C 0.002 176.168 176.117 0.080 0.000 1.018 154 I CA -0.971 60.359 61.300 0.050 0.000 1.260 154 I CB 0.491 38.541 38.000 0.083 0.000 1.390 154 I HN -0.065 nan 8.210 nan 0.000 0.475 155 C N 6.776 126.100 119.300 0.039 0.000 2.365 155 C HA 0.456 4.918 4.460 0.002 0.000 0.351 155 C C 0.779 175.794 174.990 0.041 0.000 1.240 155 C CA -0.851 58.193 59.018 0.044 0.000 2.062 155 C CB 0.889 28.643 27.740 0.024 0.000 2.387 155 C HN 0.548 nan 8.230 nan 0.000 0.537 156 L N 3.789 125.042 121.223 0.051 0.000 2.455 156 L HA 0.278 4.619 4.340 0.002 0.000 0.272 156 L C 0.932 177.817 176.870 0.025 0.000 1.174 156 L CA 0.622 55.487 54.840 0.042 0.000 0.869 156 L CB 0.286 42.370 42.059 0.043 0.000 1.130 156 L HN 0.863 nan 8.230 nan 0.000 0.474 157 T N -1.066 113.499 114.554 0.020 0.000 2.932 157 T HA 0.294 4.645 4.350 0.002 0.000 0.289 157 T C 0.703 175.413 174.700 0.017 0.000 1.039 157 T CA -1.017 61.091 62.100 0.013 0.000 1.024 157 T CB 2.183 71.055 68.868 0.005 0.000 1.090 157 T HN 0.415 nan 8.240 nan 0.000 0.496 158 K N 0.958 121.367 120.400 0.015 0.000 2.160 158 K HA -0.116 4.206 4.320 0.002 0.000 0.206 158 K C 2.298 178.912 176.600 0.024 0.000 1.047 158 K CA 1.867 58.164 56.287 0.017 0.000 0.930 158 K CB -0.526 31.983 32.500 0.014 0.000 0.720 158 K HN 0.749 nan 8.250 nan 0.000 0.450 159 S N -0.655 115.062 115.700 0.028 0.000 2.607 159 S HA -0.032 4.439 4.470 0.002 0.000 0.224 159 S C 1.581 176.218 174.600 0.060 0.000 0.969 159 S CA 0.493 58.720 58.200 0.046 0.000 0.927 159 S CB -0.163 63.065 63.200 0.048 0.000 0.772 159 S HN 0.233 nan 8.310 nan 0.000 0.533 160 M N 1.388 121.013 119.600 0.041 0.000 2.561 160 M HA 0.188 4.670 4.480 0.002 0.000 0.238 160 M C 0.195 176.512 176.300 0.027 0.000 1.131 160 M CA -0.036 55.286 55.300 0.038 0.000 1.046 160 M CB -0.311 32.307 32.600 0.029 0.000 1.532 160 M HN 0.174 nan 8.290 nan 0.000 0.497 161 D N 1.739 122.155 120.400 0.026 0.000 2.533 161 D HA -0.087 4.554 4.640 0.002 0.000 0.236 161 D C 0.445 176.758 176.300 0.021 0.000 1.137 161 D CA 1.139 55.144 54.000 0.008 0.000 0.867 161 D CB 0.316 41.124 40.800 0.015 0.000 1.170 161 D HN 0.179 nan 8.370 nan 0.000 0.474 162 N N 1.350 120.034 118.700 -0.028 0.000 2.782 162 N HA -0.206 4.535 4.740 0.002 0.000 0.251 162 N C -0.018 175.561 175.510 0.115 0.000 1.101 162 N CA 0.918 53.982 53.050 0.024 0.000 0.764 162 N CB -1.459 37.099 38.487 0.119 0.000 1.122 162 N HN 0.661 nan 8.380 nan 0.000 0.561 163 M N -1.037 118.587 119.600 0.040 0.000 2.226 163 M HA 0.317 4.799 4.480 0.002 0.000 0.324 163 M C 0.037 176.350 176.300 0.022 0.000 1.112 163 M CA 0.429 55.757 55.300 0.047 0.000 1.176 163 M CB 0.680 33.278 32.600 -0.003 0.000 1.430 163 M HN -0.045 nan 8.290 nan 0.000 0.462 164 T N 2.614 117.169 114.554 0.001 0.000 2.792 164 T HA 0.612 4.963 4.350 0.002 0.000 0.280 164 T C -0.422 174.150 174.700 -0.213 0.000 0.990 164 T CA -0.818 61.246 62.100 -0.060 0.000 0.960 164 T CB 1.417 70.283 68.868 -0.004 0.000 0.939 164 T HN 0.672 nan 8.240 nan 0.000 0.439 165 V N 1.604 121.284 119.914 -0.390 0.000 2.815 165 V HA 0.794 4.915 4.120 0.002 0.000 0.314 165 V C -0.332 175.561 176.094 -0.335 0.000 1.064 165 V CA -1.377 60.613 62.300 -0.517 0.000 0.952 165 V CB 1.839 33.155 31.823 -0.845 0.000 1.020 165 V HN 0.849 nan 8.190 nan 0.000 0.439 166 R N 2.267 122.611 120.500 -0.261 0.000 2.514 166 R HA 0.740 5.081 4.340 0.002 0.000 0.301 166 R C -1.393 174.840 176.300 -0.112 0.000 0.962 166 R CA -0.630 55.389 56.100 -0.137 0.000 0.882 166 R CB 2.078 32.318 30.300 -0.101 0.000 1.143 166 R HN 0.762 nan 8.270 nan 0.000 0.452 167 V N 6.865 126.759 119.914 -0.034 0.000 2.389 167 V HA 0.293 4.414 4.120 0.002 0.000 0.264 167 V C -1.811 174.271 176.094 -0.021 0.000 1.049 167 V CA -1.475 60.829 62.300 0.006 0.000 0.932 167 V CB 0.645 32.494 31.823 0.043 0.000 1.011 167 V HN 0.808 nan 8.190 nan 0.000 0.475 168 P HA 0.243 nan 4.420 nan 0.000 0.276 168 P C -0.265 177.059 177.300 0.041 0.000 1.252 168 P CA -0.634 62.430 63.100 -0.060 0.000 0.802 168 P CB 0.750 32.327 31.700 -0.206 0.000 1.035 169 E N -0.070 120.180 120.200 0.082 0.000 2.404 169 E HA 0.235 4.587 4.350 0.002 0.000 0.261 169 E C -0.050 176.658 176.600 0.180 0.000 1.074 169 E CA -0.620 55.849 56.400 0.114 0.000 0.917 169 E CB -0.002 29.765 29.700 0.113 0.000 0.965 169 E HN 0.472 nan 8.360 nan 0.000 0.433 170 T N -0.801 113.808 114.554 0.092 0.000 2.881 170 T HA 0.085 4.436 4.350 0.002 0.000 0.278 170 T C 1.005 175.560 174.700 -0.242 0.000 0.982 170 T CA -0.403 61.715 62.100 0.030 0.000 0.989 170 T CB 1.523 70.391 68.868 0.001 0.000 1.058 170 T HN 0.427 nan 8.240 nan 0.000 0.529 171 V N 1.188 120.779 119.914 -0.538 0.000 2.469 171 V HA -0.071 4.050 4.120 0.002 0.000 0.251 171 V C 2.763 178.597 176.094 -0.433 0.000 1.064 171 V CA 2.506 64.221 62.300 -0.976 0.000 1.066 171 V CB -1.424 29.991 31.823 -0.680 0.000 0.667 171 V HN 1.062 nan 8.190 nan 0.000 0.461 172 A N -0.578 122.105 122.820 -0.228 0.000 1.969 172 A HA -0.197 4.125 4.320 0.002 0.000 0.218 172 A C 1.928 179.456 177.584 -0.094 0.000 1.169 172 A CA 1.750 53.711 52.037 -0.126 0.000 0.635 172 A CB -0.575 18.381 19.000 -0.073 0.000 0.810 172 A HN 0.637 nan 8.150 nan 0.000 0.445 173 D N 0.149 120.499 120.400 -0.084 0.000 2.178 173 D HA -0.020 4.621 4.640 0.002 0.000 0.202 173 D C 1.983 178.266 176.300 -0.028 0.000 0.974 173 D CA 1.465 55.444 54.000 -0.035 0.000 0.841 173 D CB -0.221 40.578 40.800 -0.002 0.000 0.953 173 D HN 0.467 nan 8.370 nan 0.000 0.478 174 A N 0.458 123.244 122.820 -0.058 0.000 2.132 174 A HA -0.011 4.310 4.320 0.002 0.000 0.213 174 A C 1.411 178.983 177.584 -0.020 0.000 1.154 174 A CA -0.161 51.873 52.037 -0.004 0.000 0.753 174 A CB -0.103 18.939 19.000 0.070 0.000 0.826 174 A HN 0.018 nan 8.150 nan 0.000 0.469 175 R N 0.864 121.325 120.500 -0.065 0.000 2.370 175 R HA 0.130 4.472 4.340 0.002 0.000 0.309 175 R C 0.280 176.567 176.300 -0.021 0.000 1.059 175 R CA 0.093 56.166 56.100 -0.046 0.000 0.981 175 R CB 0.252 30.511 30.300 -0.069 0.000 0.972 175 R HN 0.515 nan 8.270 nan 0.000 0.437 176 Q N 1.562 121.358 119.800 -0.006 0.000 2.297 176 Q HA 0.028 4.369 4.340 0.002 0.000 0.203 176 Q C 0.185 176.183 176.000 -0.004 0.000 0.931 176 Q CA 0.779 56.581 55.803 -0.002 0.000 0.885 176 Q CB 0.591 29.332 28.738 0.006 0.000 0.991 176 Q HN 0.724 nan 8.270 nan 0.000 0.498 177 S N -0.828 114.869 115.700 -0.004 0.000 2.579 177 S HA 0.508 4.979 4.470 0.002 0.000 0.272 177 S C -0.898 173.698 174.600 -0.007 0.000 1.141 177 S CA -0.918 57.279 58.200 -0.004 0.000 0.843 177 S CB 1.331 64.531 63.200 0.000 0.000 1.122 177 S HN 0.131 nan 8.310 nan 0.000 0.468 178 I N 2.654 123.221 120.570 -0.006 0.000 2.325 178 I HA 0.250 4.422 4.170 0.002 0.000 0.291 178 I C -0.244 175.872 176.117 -0.003 0.000 1.019 178 I CA -0.517 60.779 61.300 -0.007 0.000 1.302 178 I CB 0.751 38.747 38.000 -0.008 0.000 1.401 178 I HN 0.660 nan 8.210 nan 0.000 0.485 179 D N 5.268 125.667 120.400 -0.001 0.000 2.419 179 D HA 0.036 4.677 4.640 0.002 0.000 0.236 179 D C -0.146 176.155 176.300 0.002 0.000 1.165 179 D CA -0.010 53.991 54.000 0.002 0.000 0.882 179 D CB 0.944 41.746 40.800 0.004 0.000 1.201 179 D HN 0.044 nan 8.370 nan 0.000 0.443 180 V N 1.767 121.683 119.914 0.003 0.000 2.479 180 V HA 0.313 4.435 4.120 0.002 0.000 0.281 180 V C 1.207 177.303 176.094 0.003 0.000 1.031 180 V CA -0.054 62.248 62.300 0.003 0.000 1.038 180 V CB 0.753 32.579 31.823 0.004 0.000 0.981 180 V HN 0.556 nan 8.190 nan 0.000 0.478 181 G N 4.360 113.162 108.800 0.003 0.000 2.507 181 G HA2 0.596 4.558 3.960 0.002 0.000 0.271 181 G HA3 0.596 4.558 3.960 0.002 0.000 0.271 181 G C -0.580 174.323 174.900 0.004 0.000 1.189 181 G CA -0.422 44.680 45.100 0.003 0.000 0.859 181 G HN 0.705 nan 8.290 nan 0.000 0.542 182 K N -0.562 119.840 120.400 0.004 0.000 2.579 182 K HA 0.281 4.602 4.320 0.002 0.000 0.257 182 K C 0.681 177.283 176.600 0.003 0.000 0.950 182 K CA -0.175 56.114 56.287 0.004 0.000 0.862 182 K CB 1.092 33.593 32.500 0.002 0.000 1.317 182 K HN 0.554 nan 8.250 nan 0.000 0.436 183 T N -1.595 112.961 114.554 0.003 0.000 3.039 183 T HA 0.160 4.511 4.350 0.002 0.000 0.250 183 T C 0.567 175.266 174.700 -0.001 0.000 1.052 183 T CA 0.763 62.864 62.100 0.002 0.000 1.125 183 T CB -0.077 68.793 68.868 0.003 0.000 0.908 183 T HN 0.491 nan 8.240 nan 0.000 0.473 184 S N -0.476 115.223 115.700 -0.001 0.000 2.625 184 S HA 0.759 5.230 4.470 0.002 0.000 0.271 184 S C 0.639 175.234 174.600 -0.009 0.000 1.161 184 S CA -0.530 57.666 58.200 -0.007 0.000 0.820 184 S CB 1.295 64.489 63.200 -0.009 0.000 1.137 184 S HN 0.303 nan 8.310 nan 0.000 0.470 185 A N -0.598 122.210 122.820 -0.019 0.000 2.235 185 A HA 0.514 4.836 4.320 0.002 0.000 0.208 185 A C 1.023 178.586 177.584 -0.036 0.000 1.172 185 A CA 0.801 52.824 52.037 -0.025 0.000 0.786 185 A CB -1.424 17.556 19.000 -0.033 0.000 0.804 185 A HN 1.268 nan 8.150 nan 0.000 0.479 186 E N 1.146 121.325 120.200 -0.035 0.000 2.344 186 E HA 0.291 4.643 4.350 0.002 0.000 0.270 186 E C -0.302 176.302 176.600 0.007 0.000 1.021 186 E CA -0.710 55.661 56.400 -0.048 0.000 0.887 186 E CB -0.076 29.604 29.700 -0.033 0.000 0.997 186 E HN 0.466 nan 8.360 nan 0.000 0.429 187 N N 1.481 120.195 118.700 0.024 0.000 2.492 187 N HA 0.001 4.742 4.740 0.002 0.000 0.262 187 N C 1.144 176.776 175.510 0.203 0.000 1.202 187 N CA -0.297 52.841 53.050 0.147 0.000 0.926 187 N CB 1.306 39.964 38.487 0.284 0.000 1.078 187 N HN 0.591 nan 8.380 nan 0.000 0.454 188 L N 4.516 125.840 121.223 0.167 0.000 2.042 188 L HA -0.196 4.146 4.340 0.002 0.000 0.210 188 L C 1.960 178.942 176.870 0.186 0.000 1.076 188 L CA 1.763 56.690 54.840 0.144 0.000 0.749 188 L CB -0.940 41.185 42.059 0.109 0.000 0.893 188 L HN 0.660 nan 8.230 nan 0.000 0.432 189 Y N -0.249 120.119 120.300 0.115 0.000 2.081 189 Y HA -0.328 4.224 4.550 0.002 0.000 0.280 189 Y C 2.168 178.076 175.900 0.014 0.000 1.163 189 Y CA 2.074 60.197 58.100 0.038 0.000 1.135 189 Y CB -0.951 37.505 38.460 -0.006 0.000 0.970 189 Y HN 0.243 nan 8.280 nan 0.000 0.498 190 F N 0.500 120.357 119.950 -0.156 0.000 2.102 190 F HA -0.180 4.347 4.527 0.000 0.000 0.298 190 F C 2.085 177.787 175.800 -0.163 0.000 1.105 190 F CA 1.703 59.563 58.000 -0.232 0.000 1.239 190 F CB -0.688 38.264 39.000 -0.079 0.000 0.991 190 F HN 0.115 nan 8.300 nan 0.000 0.474 191 Q N 0.000 119.868 119.800 0.113 0.000 2.315 191 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 191 Q CA 0.000 55.833 55.803 0.051 0.000 1.022 191 Q CB 0.000 28.774 28.738 0.059 0.000 1.108 191 Q HN 0.000 nan 8.270 nan 0.000 0.481