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 3ibf_1_A DATA FIRST_RESID 57 DATA SEQUENCE TYQYNMNFEK LGKCIIINNK NFDKVTGMGV RNGTDKDAEA LFKCFRSLGF DATA SEQUENCE DVIVYNDCSC AKMQDLLKKA SEEDHTNAAC FACILLSHGE ENVIYGKDGV DATA SEQUENCE TPIKDLTAHF RGDRCKTLLE KPKLFFIQAC RGTELDDGIQ 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 57 T HA 0.000 nan 4.350 nan 0.000 0.228 57 T C 0.000 174.425 174.700 -0.458 0.000 1.109 57 T CA 0.000 61.904 62.100 -0.326 0.000 1.349 57 T CB 0.000 68.569 68.868 -0.498 0.000 0.612 58 Y N 1.989 122.261 120.300 -0.048 0.000 2.481 58 Y HA 0.526 5.077 4.550 0.002 0.000 0.247 58 Y C 0.772 176.615 175.900 -0.095 0.000 1.151 58 Y CA -0.567 57.491 58.100 -0.070 0.000 1.238 58 Y CB 0.539 38.973 38.460 -0.043 0.000 1.179 58 Y HN 0.196 nan 8.280 nan 0.000 0.524 59 Q N -0.820 118.994 119.800 0.023 0.000 2.377 59 Q HA 0.328 4.669 4.340 0.002 0.000 0.271 59 Q C -1.377 174.620 176.000 -0.005 0.000 1.077 59 Q CA -1.191 54.621 55.803 0.016 0.000 0.820 59 Q CB 1.918 30.701 28.738 0.076 0.000 1.347 59 Q HN 0.114 nan 8.270 nan 0.000 0.444 60 Y N 1.365 121.711 120.300 0.077 0.000 2.597 60 Y HA -0.058 4.492 4.550 0.001 0.000 0.336 60 Y C 0.746 176.708 175.900 0.104 0.000 1.216 60 Y CA 0.270 58.421 58.100 0.086 0.000 1.463 60 Y CB 0.287 38.794 38.460 0.078 0.000 1.303 60 Y HN 0.576 nan 8.280 nan 0.000 0.576 61 N N 3.138 122.030 118.700 0.320 0.000 2.431 61 N HA 0.032 4.773 4.740 0.002 0.000 0.265 61 N C -0.029 175.713 175.510 0.386 0.000 1.184 61 N CA 0.043 53.258 53.050 0.276 0.000 0.943 61 N CB 0.414 39.048 38.487 0.245 0.000 1.080 61 N HN 0.477 nan 8.380 nan 0.000 0.477 62 M N 1.544 121.301 119.600 0.261 0.000 2.383 62 M HA 0.114 4.595 4.480 0.002 0.000 0.247 62 M C 0.328 176.785 176.300 0.262 0.000 1.117 62 M CA -0.033 55.425 55.300 0.263 0.000 0.995 62 M CB -1.447 31.227 32.600 0.124 0.000 1.480 62 M HN 0.494 nan 8.290 nan 0.000 0.485 63 N N 1.375 120.163 118.700 0.148 0.000 2.971 63 N HA 0.193 4.934 4.740 0.002 0.000 0.294 63 N C -1.537 173.821 175.510 -0.253 0.000 1.210 63 N CA 0.277 53.298 53.050 -0.049 0.000 1.157 63 N CB -0.293 38.114 38.487 -0.134 0.000 1.450 63 N HN -0.041 nan 8.380 nan 0.000 0.527 64 F N -1.001 118.949 119.950 0.001 0.000 2.629 64 F HA 0.294 4.822 4.527 0.001 0.000 0.316 64 F C 1.545 177.341 175.800 -0.006 0.000 1.081 64 F CA -0.992 57.011 58.000 0.005 0.000 0.954 64 F CB 1.365 40.373 39.000 0.014 0.000 1.337 64 F HN 0.137 nan 8.300 nan 0.000 0.474 65 E N 0.775 121.101 120.200 0.211 0.000 2.031 65 E HA -0.086 4.265 4.350 0.002 0.000 0.193 65 E C -0.075 176.576 176.600 0.085 0.000 0.994 65 E CA 1.354 57.819 56.400 0.108 0.000 0.800 65 E CB 0.247 30.002 29.700 0.092 0.000 0.752 65 E HN 0.388 nan 8.360 nan 0.000 0.447 66 K N 0.161 120.619 120.400 0.097 0.000 2.156 66 K HA 0.139 4.460 4.320 0.002 0.000 0.250 66 K C 0.487 177.078 176.600 -0.015 0.000 0.955 66 K CA -0.560 55.746 56.287 0.033 0.000 0.855 66 K CB 1.722 34.245 32.500 0.039 0.000 1.101 66 K HN 0.012 nan 8.250 nan 0.000 0.434 67 L N 1.128 122.282 121.223 -0.116 0.000 2.072 67 L HA 0.140 4.481 4.340 0.002 0.000 0.205 67 L C 0.564 177.289 176.870 -0.243 0.000 1.079 67 L CA 1.981 56.660 54.840 -0.268 0.000 0.752 67 L CB -0.309 41.432 42.059 -0.531 0.000 0.906 67 L HN 0.911 nan 8.230 nan 0.000 0.436 68 G N -1.073 107.664 108.800 -0.105 0.000 2.361 68 G HA2 0.062 4.023 3.960 0.002 0.000 0.305 68 G HA3 0.062 4.023 3.960 0.002 0.000 0.305 68 G C -1.503 173.587 174.900 0.317 0.000 1.367 68 G CA -0.433 44.748 45.100 0.136 0.000 0.951 68 G HN 0.223 nan 8.290 nan 0.000 0.615 69 K N -1.154 119.488 120.400 0.403 0.000 2.174 69 K HA 0.605 4.926 4.320 0.002 0.000 0.275 69 K C -0.686 176.003 176.600 0.149 0.000 1.015 69 K CA -0.495 56.004 56.287 0.353 0.000 0.933 69 K CB 1.290 34.078 32.500 0.480 0.000 1.025 69 K HN 0.822 nan 8.250 nan 0.000 0.463 70 C N 6.829 126.145 119.300 0.027 0.000 2.383 70 C HA 0.511 4.972 4.460 0.002 0.000 0.330 70 C C -0.695 174.182 174.990 -0.188 0.000 1.168 70 C CA -0.803 58.029 59.018 -0.310 0.000 1.374 70 C CB -0.686 26.815 27.740 -0.399 0.000 2.014 70 C HN 0.803 nan 8.230 nan 0.000 0.439 71 I N 7.071 127.509 120.570 -0.220 0.000 2.315 71 I HA 0.393 4.564 4.170 0.002 0.000 0.291 71 I C -0.126 175.946 176.117 -0.074 0.000 1.006 71 I CA -0.098 61.215 61.300 0.022 0.000 1.265 71 I CB 1.080 39.205 38.000 0.209 0.000 1.387 71 I HN 0.525 nan 8.210 nan 0.000 0.475 72 I N 7.614 128.173 120.570 -0.020 0.000 2.330 72 I HA 0.371 4.542 4.170 0.002 0.000 0.289 72 I C -0.205 175.950 176.117 0.064 0.000 1.001 72 I CA -0.432 60.829 61.300 -0.066 0.000 1.193 72 I CB 1.399 39.337 38.000 -0.104 0.000 1.345 72 I HN 0.401 nan 8.210 nan 0.000 0.461 73 I N 6.045 126.655 120.570 0.066 0.000 2.307 73 I HA 0.185 4.356 4.170 0.002 0.000 0.289 73 I C -0.137 176.008 176.117 0.045 0.000 1.021 73 I CA -0.273 61.090 61.300 0.105 0.000 1.224 73 I CB 1.061 39.127 38.000 0.110 0.000 1.376 73 I HN 0.516 nan 8.210 nan 0.000 0.470 74 N N 6.147 124.864 118.700 0.028 0.000 2.707 74 N HA 0.221 4.962 4.740 0.002 0.000 0.235 74 N C -1.054 174.436 175.510 -0.034 0.000 1.028 74 N CA -0.509 52.537 53.050 -0.007 0.000 0.906 74 N CB 0.402 38.873 38.487 -0.026 0.000 1.131 74 N HN 0.340 nan 8.380 nan 0.000 0.509 75 N N 2.218 120.894 118.700 -0.040 0.000 2.414 75 N HA 0.120 4.862 4.740 0.002 0.000 0.256 75 N C 0.527 175.963 175.510 -0.123 0.000 1.029 75 N CA -0.044 52.899 53.050 -0.177 0.000 0.948 75 N CB 1.817 40.171 38.487 -0.222 0.000 1.102 75 N HN 0.601 nan 8.380 nan 0.000 0.496 76 K N 1.660 121.961 120.400 -0.163 0.000 2.403 76 K HA 0.204 4.525 4.320 0.002 0.000 0.199 76 K C -0.496 176.167 176.600 0.106 0.000 1.199 76 K CA 0.219 56.520 56.287 0.024 0.000 0.924 76 K CB 0.509 33.008 32.500 -0.002 0.000 1.137 76 K HN 0.348 nan 8.250 nan 0.000 0.510 77 N N 0.983 119.621 118.700 -0.104 0.000 2.417 77 N HA 0.236 4.977 4.740 0.002 0.000 0.274 77 N C -1.388 174.043 175.510 -0.132 0.000 0.987 77 N CA -0.232 52.831 53.050 0.023 0.000 0.912 77 N CB 1.154 39.638 38.487 -0.005 0.000 1.177 77 N HN -0.073 nan 8.380 nan 0.000 0.490 78 F N 0.033 120.026 119.950 0.071 0.000 2.507 78 F HA 0.309 4.837 4.527 0.002 0.000 0.327 78 F C 0.929 176.772 175.800 0.073 0.000 1.068 78 F CA -1.010 57.047 58.000 0.095 0.000 0.965 78 F CB 0.842 39.927 39.000 0.142 0.000 1.192 78 F HN 0.180 nan 8.300 nan 0.000 0.476 79 D N 2.035 122.579 120.400 0.239 0.000 2.423 79 D HA 0.025 4.666 4.640 0.002 0.000 0.238 79 D C 1.166 177.554 176.300 0.147 0.000 1.142 79 D CA 0.025 54.116 54.000 0.151 0.000 0.884 79 D CB 0.894 41.766 40.800 0.120 0.000 1.199 79 D HN 0.420 nan 8.370 nan 0.000 0.438 80 K N 1.258 121.717 120.400 0.097 0.000 2.103 80 K HA -0.136 4.185 4.320 0.002 0.000 0.207 80 K C 1.918 178.558 176.600 0.067 0.000 1.048 80 K CA 1.025 57.354 56.287 0.071 0.000 0.930 80 K CB -1.336 31.193 32.500 0.049 0.000 0.716 80 K HN 0.414 nan 8.250 nan 0.000 0.444 81 V N 1.423 121.380 119.914 0.073 0.000 2.688 81 V HA -0.217 3.904 4.120 0.002 0.000 0.256 81 V C 2.380 178.525 176.094 0.086 0.000 1.084 81 V CA 2.595 64.935 62.300 0.067 0.000 1.103 81 V CB -1.422 30.438 31.823 0.061 0.000 0.688 81 V HN 0.560 nan 8.190 nan 0.000 0.480 82 T N -2.943 111.687 114.554 0.127 0.000 3.014 82 T HA 0.282 4.633 4.350 0.002 0.000 0.263 82 T C 1.904 176.654 174.700 0.083 0.000 1.078 82 T CA 1.137 63.344 62.100 0.178 0.000 1.135 82 T CB -0.219 68.838 68.868 0.316 0.000 0.895 82 T HN 1.773 nan 8.240 nan 0.000 0.480 83 G N 1.691 110.512 108.800 0.035 0.000 2.155 83 G HA2 -0.206 3.756 3.960 0.002 0.000 0.257 83 G HA3 -0.206 3.756 3.960 0.002 0.000 0.257 83 G C 0.041 174.863 174.900 -0.129 0.000 0.983 83 G CA 0.366 45.449 45.100 -0.029 0.000 0.676 83 G HN 0.516 nan 8.290 nan 0.000 0.528 84 M N 1.042 120.530 119.600 -0.187 0.000 2.209 84 M HA 0.535 5.016 4.480 0.002 0.000 0.355 84 M C 1.141 177.312 176.300 -0.214 0.000 1.171 84 M CA -0.632 54.391 55.300 -0.462 0.000 1.069 84 M CB 0.725 32.768 32.600 -0.928 0.000 1.622 84 M HN 0.240 nan 8.290 nan 0.000 0.459 85 G N 1.746 110.433 108.800 -0.189 0.000 2.616 85 G HA2 0.399 4.360 3.960 0.002 0.000 0.268 85 G HA3 0.399 4.360 3.960 0.002 0.000 0.268 85 G C -0.430 174.558 174.900 0.147 0.000 1.213 85 G CA -0.569 44.531 45.100 0.000 0.000 0.926 85 G HN 0.543 nan 8.290 nan 0.000 0.523 86 V N 0.366 120.363 119.914 0.139 0.000 2.740 86 V HA 0.105 4.226 4.120 0.002 0.000 0.303 86 V C 0.786 176.953 176.094 0.121 0.000 1.054 86 V CA 0.148 62.549 62.300 0.168 0.000 1.106 86 V CB 0.737 32.621 31.823 0.102 0.000 0.957 86 V HN 0.655 nan 8.190 nan 0.000 0.486 87 R N 4.983 125.552 120.500 0.114 0.000 3.171 87 R HA 0.250 4.591 4.340 0.002 0.000 0.241 87 R C -0.042 176.270 176.300 0.020 0.000 1.421 87 R CA -0.358 55.752 56.100 0.016 0.000 1.444 87 R CB -0.260 30.005 30.300 -0.059 0.000 1.247 87 R HN 0.654 nan 8.270 nan 0.000 0.636 88 N N 0.674 119.388 118.700 0.023 0.000 2.407 88 N HA -0.052 4.690 4.740 0.002 0.000 0.250 88 N C 1.284 176.797 175.510 0.005 0.000 1.236 88 N CA 1.612 54.671 53.050 0.015 0.000 0.879 88 N CB 1.202 39.697 38.487 0.014 0.000 1.088 88 N HN 0.773 nan 8.380 nan 0.000 0.450 89 G N 0.941 109.742 108.800 0.002 0.000 2.225 89 G HA2 -0.339 3.622 3.960 0.002 0.000 0.254 89 G HA3 -0.339 3.622 3.960 0.002 0.000 0.254 89 G C 1.046 175.943 174.900 -0.005 0.000 0.988 89 G CA 0.802 45.901 45.100 -0.001 0.000 0.625 89 G HN 0.603 nan 8.290 nan 0.000 0.527 90 T N 0.103 114.653 114.554 -0.006 0.000 2.915 90 T HA -0.020 4.331 4.350 0.002 0.000 0.269 90 T C 1.923 176.613 174.700 -0.016 0.000 1.071 90 T CA 2.028 64.122 62.100 -0.011 0.000 1.132 90 T CB -0.325 68.538 68.868 -0.009 0.000 0.878 90 T HN 0.442 nan 8.240 nan 0.000 0.479 91 D N 0.611 121.001 120.400 -0.017 0.000 2.183 91 D HA -0.020 4.621 4.640 0.002 0.000 0.203 91 D C 2.241 178.528 176.300 -0.021 0.000 0.969 91 D CA 0.766 54.751 54.000 -0.025 0.000 0.842 91 D CB -0.035 40.749 40.800 -0.027 0.000 0.957 91 D HN 0.411 nan 8.370 nan 0.000 0.484 92 K N 0.629 121.021 120.400 -0.013 0.000 2.057 92 K HA -0.116 4.205 4.320 0.002 0.000 0.206 92 K C 1.497 178.095 176.600 -0.003 0.000 1.050 92 K CA 0.886 57.169 56.287 -0.006 0.000 0.935 92 K CB 0.115 32.613 32.500 -0.003 0.000 0.715 92 K HN 0.076 nan 8.250 nan 0.000 0.439 93 D N 0.506 120.902 120.400 -0.007 0.000 2.084 93 D HA -0.114 4.527 4.640 0.002 0.000 0.196 93 D C 1.829 178.120 176.300 -0.014 0.000 0.985 93 D CA 1.208 55.203 54.000 -0.008 0.000 0.826 93 D CB -0.244 40.549 40.800 -0.012 0.000 0.978 93 D HN 0.141 nan 8.370 nan 0.000 0.456 94 A N 1.081 123.888 122.820 -0.022 0.000 1.917 94 A HA -0.269 4.052 4.320 0.002 0.000 0.219 94 A C 2.127 179.719 177.584 0.013 0.000 1.182 94 A CA 2.070 54.092 52.037 -0.025 0.000 0.633 94 A CB -0.685 18.291 19.000 -0.040 0.000 0.819 94 A HN 0.301 nan 8.150 nan 0.000 0.448 95 E N -0.397 119.808 120.200 0.008 0.000 2.051 95 E HA -0.109 4.242 4.350 0.002 0.000 0.192 95 E C 2.226 178.884 176.600 0.098 0.000 0.991 95 E CA 1.002 57.426 56.400 0.041 0.000 0.799 95 E CB -0.275 29.427 29.700 0.004 0.000 0.748 95 E HN 0.538 nan 8.360 nan 0.000 0.449 96 A N 1.160 124.013 122.820 0.055 0.000 1.908 96 A HA -0.185 4.137 4.320 0.002 0.000 0.218 96 A C 2.223 179.849 177.584 0.070 0.000 1.181 96 A CA 1.283 53.353 52.037 0.055 0.000 0.627 96 A CB -0.744 18.275 19.000 0.031 0.000 0.818 96 A HN 0.322 nan 8.150 nan 0.000 0.445 97 L N -2.287 118.963 121.223 0.045 0.000 2.083 97 L HA -0.157 4.184 4.340 0.002 0.000 0.209 97 L C 2.473 179.376 176.870 0.055 0.000 1.083 97 L CA 1.492 56.339 54.840 0.012 0.000 0.752 97 L CB -0.495 41.474 42.059 -0.150 0.000 0.899 97 L HN 0.509 nan 8.230 nan 0.000 0.433 98 F N 0.959 120.877 119.950 -0.054 0.000 2.134 98 F HA -0.227 4.302 4.527 0.002 0.000 0.299 98 F C 2.480 178.299 175.800 0.031 0.000 1.097 98 F CA 1.625 59.605 58.000 -0.034 0.000 1.264 98 F CB -0.069 38.899 39.000 -0.054 0.000 1.001 98 F HN -0.121 nan 8.300 nan 0.000 0.479 99 K N -0.632 119.837 120.400 0.115 0.000 2.025 99 K HA -0.165 4.156 4.320 0.002 0.000 0.207 99 K C 2.231 178.820 176.600 -0.019 0.000 1.049 99 K CA 1.525 57.835 56.287 0.038 0.000 0.933 99 K CB -0.805 31.746 32.500 0.085 0.000 0.714 99 K HN 0.318 nan 8.250 nan 0.000 0.438 100 C N 0.435 119.754 119.300 0.032 0.000 2.413 100 C HA -0.125 4.336 4.460 0.002 0.000 0.278 100 C C 2.480 177.437 174.990 -0.055 0.000 1.224 100 C CA 0.694 59.711 59.018 -0.001 0.000 1.732 100 C CB -0.964 26.799 27.740 0.038 0.000 2.050 100 C HN 0.348 nan 8.230 nan 0.000 0.463 101 F N 0.973 120.819 119.950 -0.173 0.000 2.234 101 F HA -0.066 4.462 4.527 0.002 0.000 0.299 101 F C 2.497 178.269 175.800 -0.048 0.000 1.087 101 F CA 1.558 59.496 58.000 -0.103 0.000 1.340 101 F CB -0.692 38.119 39.000 -0.315 0.000 1.031 101 F HN 0.095 nan 8.300 nan 0.000 0.500 102 R N 0.173 120.613 120.500 -0.100 0.000 2.073 102 R HA -0.138 4.204 4.340 0.002 0.000 0.234 102 R C 2.462 178.703 176.300 -0.098 0.000 1.134 102 R CA 1.740 57.723 56.100 -0.195 0.000 0.952 102 R CB -1.044 29.003 30.300 -0.421 0.000 0.850 102 R HN 0.121 nan 8.270 nan 0.000 0.433 103 S N -0.530 115.117 115.700 -0.089 0.000 2.419 103 S HA -0.042 4.430 4.470 0.002 0.000 0.233 103 S C 1.708 176.256 174.600 -0.087 0.000 1.016 103 S CA 1.090 59.246 58.200 -0.073 0.000 0.974 103 S CB -0.181 62.983 63.200 -0.061 0.000 0.786 103 S HN 0.402 nan 8.310 nan 0.000 0.492 104 L N -0.225 120.937 121.223 -0.101 0.000 2.270 104 L HA 0.240 4.581 4.340 0.002 0.000 0.210 104 L C 1.894 178.648 176.870 -0.194 0.000 1.104 104 L CA 0.759 55.514 54.840 -0.142 0.000 0.804 104 L CB -0.175 41.792 42.059 -0.154 0.000 0.937 104 L HN 0.574 nan 8.230 nan 0.000 0.450 105 G N -1.599 107.100 108.800 -0.168 0.000 2.234 105 G HA2 -0.184 3.777 3.960 0.002 0.000 0.153 105 G HA3 -0.184 3.777 3.960 0.002 0.000 0.153 105 G C -0.029 174.727 174.900 -0.239 0.000 1.013 105 G CA -0.791 44.185 45.100 -0.207 0.000 0.712 105 G HN 0.015 nan 8.290 nan 0.000 0.491 106 F N 2.109 122.006 119.950 -0.088 0.000 2.418 106 F HA 0.410 4.938 4.527 0.001 0.000 0.341 106 F C 0.480 176.234 175.800 -0.077 0.000 1.120 106 F CA -0.330 57.634 58.000 -0.060 0.000 1.232 106 F CB 0.840 39.828 39.000 -0.020 0.000 1.175 106 F HN -0.073 nan 8.300 nan 0.000 0.569 107 D N 2.946 123.449 120.400 0.171 0.000 2.494 107 D HA 0.118 4.759 4.640 0.002 0.000 0.217 107 D C -0.351 176.009 176.300 0.099 0.000 1.153 107 D CA 0.097 54.154 54.000 0.095 0.000 0.954 107 D CB 1.159 42.018 40.800 0.097 0.000 1.034 107 D HN 0.208 nan 8.370 nan 0.000 0.518 108 V N 2.898 122.821 119.914 0.014 0.000 2.607 108 V HA 0.443 4.564 4.120 0.002 0.000 0.289 108 V C -0.322 175.863 176.094 0.151 0.000 1.053 108 V CA -0.280 62.018 62.300 -0.004 0.000 0.996 108 V CB 1.050 32.745 31.823 -0.213 0.000 0.995 108 V HN 0.282 nan 8.190 nan 0.000 0.476 109 I N 6.106 126.726 120.570 0.084 0.000 2.582 109 I HA 0.443 4.614 4.170 0.002 0.000 0.292 109 I C -0.876 175.103 176.117 -0.229 0.000 1.066 109 I CA -0.915 60.350 61.300 -0.058 0.000 1.053 109 I CB 2.255 40.153 38.000 -0.170 0.000 1.241 109 I HN 0.317 nan 8.210 nan 0.000 0.421 110 V N 6.226 125.952 119.914 -0.314 0.000 2.370 110 V HA 0.355 4.477 4.120 0.002 0.000 0.283 110 V C -0.972 174.860 176.094 -0.436 0.000 1.023 110 V CA -0.584 61.546 62.300 -0.284 0.000 0.857 110 V CB 0.986 32.697 31.823 -0.187 0.000 0.985 110 V HN 0.402 nan 8.190 nan 0.000 0.443 111 Y N 3.296 123.588 120.300 -0.014 0.000 2.341 111 Y HA 0.498 5.049 4.550 0.002 0.000 0.337 111 Y C 0.623 176.502 175.900 -0.036 0.000 1.014 111 Y CA -0.758 57.331 58.100 -0.017 0.000 1.111 111 Y CB 1.277 39.739 38.460 0.003 0.000 1.194 111 Y HN 0.540 nan 8.280 nan 0.000 0.462 112 N N 2.526 121.274 118.700 0.080 0.000 2.430 112 N HA 0.126 4.867 4.740 0.002 0.000 0.298 112 N C -1.030 174.470 175.510 -0.016 0.000 1.130 112 N CA -0.530 52.524 53.050 0.007 0.000 0.894 112 N CB 1.069 39.538 38.487 -0.030 0.000 1.209 112 N HN 0.674 nan 8.380 nan 0.000 0.503 113 D N 0.352 120.703 120.400 -0.081 0.000 2.829 113 D HA -0.165 4.476 4.640 0.002 0.000 0.219 113 D C -0.214 176.026 176.300 -0.099 0.000 1.239 113 D CA 0.745 54.653 54.000 -0.153 0.000 0.685 113 D CB -1.168 39.544 40.800 -0.147 0.000 0.950 113 D HN 0.355 nan 8.370 nan 0.000 0.398 114 C N 1.097 120.356 119.300 -0.068 0.000 2.539 114 C HA 0.460 4.921 4.460 0.002 0.000 0.392 114 C C 1.546 176.513 174.990 -0.037 0.000 1.269 114 C CA -0.690 58.309 59.018 -0.031 0.000 2.250 114 C CB 1.029 28.768 27.740 -0.003 0.000 2.584 114 C HN 0.581 nan 8.230 nan 0.000 0.589 115 S N 0.962 116.651 115.700 -0.019 0.000 2.681 115 S HA 0.174 4.645 4.470 0.002 0.000 0.270 115 S C 0.835 175.442 174.600 0.011 0.000 1.209 115 S CA -0.552 57.647 58.200 -0.002 0.000 0.988 115 S CB 0.270 63.470 63.200 -0.001 0.000 1.006 115 S HN 0.801 nan 8.310 nan 0.000 0.558 116 C N 0.359 119.671 119.300 0.020 0.000 2.435 116 C HA 0.122 4.583 4.460 0.002 0.000 0.279 116 C C 3.072 178.073 174.990 0.018 0.000 1.321 116 C CA 0.830 59.862 59.018 0.023 0.000 1.752 116 C CB -2.062 25.687 27.740 0.014 0.000 1.959 116 C HN 0.956 nan 8.230 nan 0.000 0.500 117 A N 0.711 123.536 122.820 0.009 0.000 1.929 117 A HA -0.138 4.183 4.320 0.002 0.000 0.216 117 A C 2.083 179.663 177.584 -0.007 0.000 1.176 117 A CA 1.924 53.963 52.037 0.004 0.000 0.628 117 A CB -0.426 18.574 19.000 -0.001 0.000 0.816 117 A HN 0.474 nan 8.150 nan 0.000 0.444 118 K N 0.146 120.537 120.400 -0.015 0.000 2.026 118 K HA -0.049 4.272 4.320 0.002 0.000 0.208 118 K C 1.890 178.459 176.600 -0.053 0.000 1.048 118 K CA 2.092 58.355 56.287 -0.040 0.000 0.929 118 K CB -0.493 31.985 32.500 -0.036 0.000 0.713 118 K HN 0.493 nan 8.250 nan 0.000 0.439 119 M N 0.160 119.751 119.600 -0.014 0.000 2.159 119 M HA -0.156 4.326 4.480 0.002 0.000 0.263 119 M C 2.142 178.470 176.300 0.046 0.000 1.063 119 M CA 1.385 56.693 55.300 0.014 0.000 1.110 119 M CB -0.266 32.367 32.600 0.056 0.000 1.374 119 M HN 0.130 nan 8.290 nan 0.000 0.411 120 Q N 0.275 120.107 119.800 0.053 0.000 2.119 120 Q HA -0.186 4.155 4.340 0.002 0.000 0.201 120 Q C 1.522 177.524 176.000 0.004 0.000 0.972 120 Q CA 1.694 57.554 55.803 0.095 0.000 0.847 120 Q CB -0.444 28.350 28.738 0.094 0.000 0.903 120 Q HN 0.527 nan 8.270 nan 0.000 0.433 121 D N -0.203 120.172 120.400 -0.041 0.000 2.097 121 D HA -0.126 4.516 4.640 0.002 0.000 0.197 121 D C 1.810 178.039 176.300 -0.118 0.000 0.984 121 D CA 0.478 54.423 54.000 -0.092 0.000 0.826 121 D CB 0.068 40.822 40.800 -0.076 0.000 0.973 121 D HN 0.013 nan 8.370 nan 0.000 0.460 122 L N 0.378 121.527 121.223 -0.124 0.000 2.013 122 L HA -0.153 4.188 4.340 0.002 0.000 0.212 122 L C 2.246 179.103 176.870 -0.021 0.000 1.073 122 L CA 1.290 56.032 54.840 -0.162 0.000 0.753 122 L CB -0.812 41.066 42.059 -0.302 0.000 0.890 122 L HN 0.274 nan 8.230 nan 0.000 0.432 123 L N -0.876 120.386 121.223 0.064 0.000 2.156 123 L HA -0.171 4.170 4.340 0.002 0.000 0.208 123 L C 2.424 179.206 176.870 -0.147 0.000 1.095 123 L CA 1.334 56.308 54.840 0.224 0.000 0.770 123 L CB -1.069 41.269 42.059 0.465 0.000 0.914 123 L HN 0.411 nan 8.230 nan 0.000 0.439 124 K N -0.054 120.084 120.400 -0.436 0.000 2.025 124 K HA -0.153 4.168 4.320 0.002 0.000 0.207 124 K C 2.152 178.512 176.600 -0.399 0.000 1.049 124 K CA 0.910 56.725 56.287 -0.788 0.000 0.933 124 K CB 0.260 32.343 32.500 -0.695 0.000 0.714 124 K HN 0.017 nan 8.250 nan 0.000 0.438 125 K N 0.563 120.828 120.400 -0.225 0.000 2.032 125 K HA -0.116 4.205 4.320 0.002 0.000 0.209 125 K C 2.132 178.686 176.600 -0.076 0.000 1.048 125 K CA 1.471 57.682 56.287 -0.127 0.000 0.927 125 K CB -0.635 31.819 32.500 -0.078 0.000 0.712 125 K HN 0.252 nan 8.250 nan 0.000 0.441 126 A N 1.660 124.473 122.820 -0.011 0.000 1.986 126 A HA -0.194 4.128 4.320 0.002 0.000 0.220 126 A C 2.303 179.928 177.584 0.067 0.000 1.171 126 A CA 2.525 54.631 52.037 0.115 0.000 0.640 126 A CB -0.661 18.510 19.000 0.285 0.000 0.811 126 A HN 0.472 nan 8.150 nan 0.000 0.451 127 S N -0.517 115.022 115.700 -0.267 0.000 2.489 127 S HA -0.045 4.426 4.470 0.002 0.000 0.228 127 S C 1.306 175.790 174.600 -0.193 0.000 0.995 127 S CA 1.039 58.932 58.200 -0.512 0.000 0.934 127 S CB -0.284 62.258 63.200 -1.097 0.000 0.771 127 S HN 0.689 nan 8.310 nan 0.000 0.522 128 E N 0.828 120.948 120.200 -0.133 0.000 2.474 128 E HA 0.165 4.516 4.350 0.002 0.000 0.194 128 E C 0.432 177.014 176.600 -0.030 0.000 1.041 128 E CA -0.077 56.275 56.400 -0.080 0.000 0.874 128 E CB 0.196 29.835 29.700 -0.101 0.000 0.914 128 E HN 0.684 nan 8.360 nan 0.000 0.498 129 E N 1.313 121.506 120.200 -0.013 0.000 2.416 129 E HA 0.003 4.354 4.350 0.002 0.000 0.254 129 E C -0.286 176.238 176.600 -0.126 0.000 1.241 129 E CA -0.050 56.290 56.400 -0.099 0.000 0.969 129 E CB 0.448 30.032 29.700 -0.194 0.000 0.999 129 E HN -0.111 nan 8.360 nan 0.000 0.481 130 D N 0.200 120.486 120.400 -0.190 0.000 2.412 130 D HA 0.073 4.714 4.640 0.002 0.000 0.224 130 D C -0.357 175.821 176.300 -0.203 0.000 1.093 130 D CA -0.136 53.801 54.000 -0.105 0.000 0.850 130 D CB 0.298 41.071 40.800 -0.045 0.000 1.046 130 D HN 0.419 nan 8.370 nan 0.000 0.507 131 H N 2.613 121.699 119.070 0.028 0.000 2.519 131 H HA 0.080 4.637 4.556 0.002 0.000 0.289 131 H C 1.076 176.417 175.328 0.022 0.000 1.040 131 H CA 0.071 56.135 56.048 0.028 0.000 1.165 131 H CB 0.397 30.172 29.762 0.022 0.000 1.462 131 H HN 0.374 nan 8.280 nan 0.000 0.555 132 T N 1.180 115.808 114.554 0.123 0.000 2.721 132 T HA -0.150 4.201 4.350 0.002 0.000 0.268 132 T C 1.584 176.416 174.700 0.219 0.000 1.038 132 T CA 1.219 63.408 62.100 0.150 0.000 1.145 132 T CB 0.008 68.948 68.868 0.119 0.000 0.858 132 T HN 0.460 nan 8.240 nan 0.000 0.459 133 N N 1.105 119.911 118.700 0.176 0.000 2.276 133 N HA 0.368 5.109 4.740 0.002 0.000 0.212 133 N C -0.138 175.490 175.510 0.196 0.000 1.127 133 N CA -0.057 53.148 53.050 0.259 0.000 0.834 133 N CB 0.354 38.936 38.487 0.158 0.000 1.014 133 N HN 0.378 nan 8.380 nan 0.000 0.491 134 A N -0.185 122.645 122.820 0.016 0.000 2.312 134 A HA 0.729 5.050 4.320 0.002 0.000 0.326 134 A C 1.009 178.240 177.584 -0.588 0.000 1.172 134 A CA -0.433 51.542 52.037 -0.104 0.000 0.821 134 A CB 1.084 20.134 19.000 0.082 0.000 1.166 134 A HN 0.153 nan 8.150 nan 0.000 0.493 135 A N 0.678 123.195 122.820 -0.504 0.000 1.975 135 A HA 0.364 4.685 4.320 0.002 0.000 0.215 135 A C 1.105 178.461 177.584 -0.380 0.000 1.170 135 A CA 1.532 53.161 52.037 -0.679 0.000 0.656 135 A CB -0.943 17.936 19.000 -0.201 0.000 0.821 135 A HN 2.065 nan 8.150 nan 0.000 0.449 136 C N -5.302 113.891 119.300 -0.178 0.000 3.272 136 C HA 0.789 5.250 4.460 0.002 0.000 0.363 136 C C -1.224 173.854 174.990 0.147 0.000 1.514 136 C CA -1.333 57.653 59.018 -0.053 0.000 1.185 136 C CB 0.541 28.250 27.740 -0.051 0.000 1.716 136 C HN 0.626 nan 8.230 nan 0.000 0.440 137 F N 1.067 120.992 119.950 -0.042 0.000 2.588 137 F HA 0.834 5.363 4.527 0.003 0.000 0.310 137 F C -0.345 175.348 175.800 -0.178 0.000 1.082 137 F CA 0.116 58.068 58.000 -0.080 0.000 0.929 137 F CB 1.802 40.636 39.000 -0.276 0.000 1.254 137 F HN 1.331 nan 8.300 nan 0.000 0.455 138 A N 3.577 125.625 122.820 -1.287 0.000 2.449 138 A HA 0.758 5.079 4.320 0.002 0.000 0.302 138 A C -1.799 174.916 177.584 -1.448 0.000 1.048 138 A CA -0.629 50.723 52.037 -1.141 0.000 0.708 138 A CB 1.251 19.727 19.000 -0.872 0.000 1.274 138 A HN 1.104 nan 8.150 nan 0.000 0.410 139 C N 2.678 121.330 119.300 -1.081 0.000 2.609 139 C HA 0.814 5.275 4.460 0.002 0.000 0.313 139 C C -1.316 173.470 174.990 -0.340 0.000 1.175 139 C CA -0.530 58.061 59.018 -0.712 0.000 1.434 139 C CB -0.096 27.264 27.740 -0.634 0.000 2.005 139 C HN 0.710 nan 8.230 nan 0.000 0.471 140 I N 6.135 126.551 120.570 -0.257 0.000 2.447 140 I HA 0.435 4.606 4.170 0.002 0.000 0.287 140 I C -0.806 175.284 176.117 -0.045 0.000 1.023 140 I CA -0.390 60.813 61.300 -0.162 0.000 1.083 140 I CB 1.542 39.297 38.000 -0.409 0.000 1.245 140 I HN 0.441 nan 8.210 nan 0.000 0.434 141 L N 7.316 128.566 121.223 0.044 0.000 2.298 141 L HA 0.550 4.891 4.340 0.002 0.000 0.284 141 L C -0.794 176.114 176.870 0.062 0.000 1.013 141 L CA -0.479 54.406 54.840 0.075 0.000 0.824 141 L CB 1.323 43.458 42.059 0.126 0.000 1.221 141 L HN 0.414 nan 8.230 nan 0.000 0.418 142 L N 3.279 124.529 121.223 0.045 0.000 2.294 142 L HA 0.698 5.039 4.340 0.002 0.000 0.283 142 L C 0.035 176.947 176.870 0.070 0.000 1.015 142 L CA 0.023 54.886 54.840 0.038 0.000 0.831 142 L CB 1.575 43.636 42.059 0.004 0.000 1.217 142 L HN 0.696 nan 8.230 nan 0.000 0.420 143 S N 0.652 116.405 115.700 0.088 0.000 2.680 143 S HA 0.419 4.891 4.470 0.002 0.000 0.276 143 S C -1.416 173.224 174.600 0.066 0.000 1.189 143 S CA -0.718 57.583 58.200 0.167 0.000 0.909 143 S CB 1.091 64.460 63.200 0.282 0.000 1.227 143 S HN 0.587 nan 8.310 nan 0.000 0.501 144 H N 0.122 119.284 119.070 0.155 0.000 2.511 144 H HA 0.642 5.199 4.556 0.002 0.000 0.346 144 H C 0.487 175.900 175.328 0.141 0.000 1.128 144 H CA 0.579 56.547 56.048 -0.133 0.000 1.342 144 H CB 1.128 30.419 29.762 -0.785 0.000 1.470 144 H HN 0.835 nan 8.280 nan 0.000 0.546 145 G N 0.989 109.940 108.800 0.251 0.000 2.690 145 G HA2 0.476 4.437 3.960 0.002 0.000 0.291 145 G HA3 0.476 4.437 3.960 0.002 0.000 0.291 145 G C -1.176 173.854 174.900 0.217 0.000 1.403 145 G CA -0.663 44.608 45.100 0.284 0.000 0.864 145 G HN 0.492 nan 8.290 nan 0.000 0.480 146 E N -0.166 120.145 120.200 0.185 0.000 2.383 146 E HA 0.241 4.592 4.350 0.002 0.000 0.275 146 E C -1.097 175.544 176.600 0.069 0.000 0.918 146 E CA -0.994 55.477 56.400 0.119 0.000 0.764 146 E CB 2.777 32.556 29.700 0.133 0.000 1.252 146 E HN 0.521 nan 8.360 nan 0.000 0.449 147 E N 2.092 122.319 120.200 0.045 0.000 3.197 147 E HA -0.192 4.159 4.350 0.002 0.000 0.251 147 E C -0.069 176.541 176.600 0.017 0.000 0.912 147 E CA 0.892 57.308 56.400 0.026 0.000 0.960 147 E CB -0.392 29.317 29.700 0.016 0.000 0.897 147 E HN 0.543 nan 8.360 nan 0.000 0.550 148 N N 0.824 119.531 118.700 0.012 0.000 2.900 148 N HA -0.201 4.540 4.740 0.002 0.000 0.240 148 N C -0.519 174.989 175.510 -0.003 0.000 0.953 148 N CA 1.284 54.333 53.050 -0.002 0.000 0.950 148 N CB -1.810 36.670 38.487 -0.011 0.000 1.102 148 N HN 0.417 nan 8.380 nan 0.000 0.593 149 V N -2.471 117.452 119.914 0.014 0.000 3.049 149 V HA 0.795 4.917 4.120 0.002 0.000 0.309 149 V C -0.044 176.083 176.094 0.055 0.000 1.148 149 V CA -1.070 61.235 62.300 0.008 0.000 0.990 149 V CB 3.143 34.945 31.823 -0.035 0.000 1.039 149 V HN 0.103 nan 8.190 nan 0.000 0.430 150 I N 1.978 122.583 120.570 0.057 0.000 2.693 150 I HA 0.610 4.781 4.170 0.002 0.000 0.303 150 I C -1.352 174.855 176.117 0.150 0.000 1.025 150 I CA -1.108 60.280 61.300 0.146 0.000 1.086 150 I CB 2.293 40.376 38.000 0.138 0.000 1.268 150 I HN 0.822 nan 8.210 nan 0.000 0.440 151 Y N 4.136 124.549 120.300 0.188 0.000 2.336 151 Y HA 0.463 5.014 4.550 0.002 0.000 0.335 151 Y C 0.889 176.968 175.900 0.300 0.000 1.046 151 Y CA 0.251 58.516 58.100 0.274 0.000 1.198 151 Y CB 1.556 40.252 38.460 0.393 0.000 1.182 151 Y HN 0.597 nan 8.280 nan 0.000 0.502 152 G N 2.454 111.431 108.800 0.296 0.000 2.532 152 G HA2 0.215 4.176 3.960 0.002 0.000 0.291 152 G HA3 0.215 4.176 3.960 0.002 0.000 0.291 152 G C 0.370 175.407 174.900 0.229 0.000 1.349 152 G CA -0.644 44.560 45.100 0.174 0.000 1.038 152 G HN 0.743 nan 8.290 nan 0.000 0.518 153 K N -1.500 118.921 120.400 0.035 0.000 2.356 153 K HA 0.069 4.391 4.320 0.002 0.000 0.195 153 K C 0.614 177.305 176.600 0.153 0.000 1.037 153 K CA 1.197 57.476 56.287 -0.012 0.000 1.014 153 K CB 0.305 32.692 32.500 -0.190 0.000 0.815 153 K HN 0.414 nan 8.250 nan 0.000 0.507 154 D N 0.023 120.495 120.400 0.120 0.000 2.398 154 D HA 0.188 4.829 4.640 0.002 0.000 0.210 154 D C 0.716 177.076 176.300 0.099 0.000 1.094 154 D CA 0.245 54.305 54.000 0.101 0.000 0.839 154 D CB 0.955 41.786 40.800 0.052 0.000 0.963 154 D HN 0.329 nan 8.370 nan 0.000 0.506 155 G N -0.238 108.635 108.800 0.121 0.000 2.455 155 G HA2 0.367 4.328 3.960 0.002 0.000 0.223 155 G HA3 0.367 4.328 3.960 0.002 0.000 0.223 155 G C -1.571 173.229 174.900 -0.167 0.000 1.226 155 G CA -0.146 44.959 45.100 0.007 0.000 0.948 155 G HN 0.616 nan 8.290 nan 0.000 0.478 156 V N -2.466 117.295 119.914 -0.255 0.000 2.876 156 V HA 0.946 5.067 4.120 0.002 0.000 0.312 156 V C -0.426 175.580 176.094 -0.147 0.000 1.085 156 V CA 0.228 62.324 62.300 -0.341 0.000 0.945 156 V CB 1.513 33.012 31.823 -0.540 0.000 1.017 156 V HN 1.653 nan 8.190 nan 0.000 0.428 157 T N 3.311 117.810 114.554 -0.091 0.000 2.912 157 T HA 0.710 5.061 4.350 0.002 0.000 0.299 157 T C -3.121 171.562 174.700 -0.030 0.000 1.052 157 T CA -1.800 60.276 62.100 -0.040 0.000 0.996 157 T CB 2.265 71.133 68.868 -0.001 0.000 1.070 157 T HN 0.748 nan 8.240 nan 0.000 0.465 158 P HA 0.331 nan 4.420 nan 0.000 0.271 158 P C 0.874 178.156 177.300 -0.029 0.000 1.220 158 P CA -0.223 62.857 63.100 -0.033 0.000 0.768 158 P CB 0.411 32.086 31.700 -0.042 0.000 0.848 159 I N 2.704 123.257 120.570 -0.028 0.000 2.226 159 I HA -0.266 3.905 4.170 0.002 0.000 0.245 159 I C 2.243 178.305 176.117 -0.091 0.000 1.100 159 I CA 1.513 62.789 61.300 -0.041 0.000 1.374 159 I CB -0.312 37.663 38.000 -0.041 0.000 1.057 159 I HN 0.467 nan 8.210 nan 0.000 0.413 160 K N 0.733 121.077 120.400 -0.093 0.000 2.281 160 K HA -0.223 4.098 4.320 0.002 0.000 0.203 160 K C 1.423 177.946 176.600 -0.130 0.000 1.046 160 K CA 1.501 57.718 56.287 -0.116 0.000 0.938 160 K CB -0.009 32.438 32.500 -0.089 0.000 0.737 160 K HN 0.330 nan 8.250 nan 0.000 0.458 161 D N 0.483 120.816 120.400 -0.110 0.000 2.194 161 D HA -0.076 4.565 4.640 0.002 0.000 0.204 161 D C 1.907 178.099 176.300 -0.180 0.000 0.964 161 D CA 0.729 54.639 54.000 -0.150 0.000 0.846 161 D CB 0.150 40.897 40.800 -0.089 0.000 0.962 161 D HN 0.250 nan 8.370 nan 0.000 0.490 162 L N 0.796 121.992 121.223 -0.045 0.000 2.072 162 L HA -0.101 4.240 4.340 0.002 0.000 0.205 162 L C 2.669 179.653 176.870 0.190 0.000 1.079 162 L CA 1.425 56.337 54.840 0.119 0.000 0.752 162 L CB -0.516 41.634 42.059 0.152 0.000 0.906 162 L HN 0.093 nan 8.230 nan 0.000 0.436 163 T N -3.200 111.321 114.554 -0.055 0.000 3.014 163 T HA 0.051 4.402 4.350 0.002 0.000 0.263 163 T C 1.951 176.694 174.700 0.071 0.000 1.078 163 T CA 0.605 62.626 62.100 -0.131 0.000 1.135 163 T CB -0.167 68.295 68.868 -0.677 0.000 0.895 163 T HN 0.234 nan 8.240 nan 0.000 0.480 164 A N 2.031 124.790 122.820 -0.102 0.000 1.986 164 A HA -0.223 4.098 4.320 0.002 0.000 0.220 164 A C 2.210 179.730 177.584 -0.107 0.000 1.171 164 A CA 1.686 53.645 52.037 -0.130 0.000 0.640 164 A CB -1.165 17.703 19.000 -0.221 0.000 0.811 164 A HN 0.682 nan 8.150 nan 0.000 0.451 165 H N -1.539 117.494 119.070 -0.061 0.000 2.460 165 H HA -0.143 4.414 4.556 0.002 0.000 0.297 165 H C 1.057 176.097 175.328 -0.479 0.000 1.103 165 H CA 1.483 57.343 56.048 -0.312 0.000 1.292 165 H CB -0.344 29.113 29.762 -0.509 0.000 1.376 165 H HN 0.660 nan 8.280 nan 0.000 0.531 166 F N 0.423 120.427 119.950 0.090 0.000 2.693 166 F HA 0.180 4.708 4.527 0.002 0.000 0.303 166 F C 1.273 177.086 175.800 0.021 0.000 1.097 166 F CA -0.287 57.731 58.000 0.030 0.000 1.330 166 F CB 0.069 39.118 39.000 0.082 0.000 1.067 166 F HN -0.213 nan 8.300 nan 0.000 0.565 167 R N 0.219 120.788 120.500 0.115 0.000 2.756 167 R HA 0.077 4.418 4.340 0.002 0.000 0.264 167 R C 1.825 178.158 176.300 0.055 0.000 1.026 167 R CA 0.465 56.609 56.100 0.073 0.000 1.121 167 R CB 0.098 30.413 30.300 0.026 0.000 0.999 167 R HN 0.343 nan 8.270 nan 0.000 0.449 168 G N 1.918 110.751 108.800 0.056 0.000 2.505 168 G HA2 -0.334 3.627 3.960 0.002 0.000 0.220 168 G HA3 -0.334 3.627 3.960 0.002 0.000 0.220 168 G C 0.798 175.716 174.900 0.030 0.000 1.145 168 G CA 1.321 46.449 45.100 0.047 0.000 0.761 168 G HN 0.869 nan 8.290 nan 0.000 0.571 169 D N -0.420 119.992 120.400 0.020 0.000 2.323 169 D HA 0.044 4.686 4.640 0.002 0.000 0.239 169 D C 1.583 177.883 176.300 -0.000 0.000 1.129 169 D CA 0.054 54.060 54.000 0.010 0.000 0.865 169 D CB -0.079 40.725 40.800 0.007 0.000 0.913 169 D HN 0.402 nan 8.370 nan 0.000 0.517 170 R N -1.139 119.357 120.500 -0.006 0.000 2.526 170 R HA 0.198 4.540 4.340 0.002 0.000 0.346 170 R C -0.323 175.944 176.300 -0.055 0.000 0.926 170 R CA -0.160 55.923 56.100 -0.028 0.000 1.147 170 R CB 0.779 31.059 30.300 -0.033 0.000 1.629 170 R HN 0.114 nan 8.270 nan 0.000 0.516 171 C N 2.042 121.323 119.300 -0.032 0.000 3.430 171 C HA 0.290 4.751 4.460 0.002 0.000 0.268 171 C C 1.079 176.075 174.990 0.011 0.000 1.101 171 C CA -0.690 58.306 59.018 -0.036 0.000 1.286 171 C CB 0.164 27.860 27.740 -0.073 0.000 1.795 171 C HN 0.223 nan 8.230 nan 0.000 0.569 172 K N 0.868 121.280 120.400 0.021 0.000 2.113 172 K HA -0.129 4.193 4.320 0.002 0.000 0.208 172 K C 1.956 178.590 176.600 0.056 0.000 1.047 172 K CA 2.187 58.496 56.287 0.037 0.000 0.928 172 K CB -0.505 32.015 32.500 0.033 0.000 0.716 172 K HN 0.892 nan 8.250 nan 0.000 0.446 173 T N -1.436 113.162 114.554 0.073 0.000 3.113 173 T HA 0.044 4.395 4.350 0.002 0.000 0.263 173 T C 1.694 176.444 174.700 0.083 0.000 1.143 173 T CA 0.456 62.618 62.100 0.103 0.000 1.090 173 T CB -0.040 68.922 68.868 0.156 0.000 0.922 173 T HN 0.077 nan 8.240 nan 0.000 0.521 174 L N -0.139 121.105 121.223 0.035 0.000 2.766 174 L HA 0.453 4.794 4.340 0.002 0.000 0.242 174 L C 0.357 177.245 176.870 0.029 0.000 1.136 174 L CA -0.566 54.269 54.840 -0.009 0.000 0.933 174 L CB 0.291 42.309 42.059 -0.068 0.000 1.241 174 L HN 0.237 nan 8.230 nan 0.000 0.522 175 L N 1.652 122.906 121.223 0.052 0.000 2.584 175 L HA -0.059 4.282 4.340 0.002 0.000 0.272 175 L C 0.935 177.858 176.870 0.089 0.000 1.195 175 L CA 1.094 55.975 54.840 0.069 0.000 0.920 175 L CB -0.415 41.684 42.059 0.065 0.000 1.173 175 L HN 0.306 nan 8.230 nan 0.000 0.489 176 E N 0.965 121.231 120.200 0.110 0.000 3.763 176 E HA -0.242 4.109 4.350 0.002 0.000 0.319 176 E C -0.298 176.421 176.600 0.200 0.000 0.804 176 E CA 0.722 57.222 56.400 0.168 0.000 1.196 176 E CB -1.016 28.777 29.700 0.156 0.000 1.607 176 E HN 0.669 nan 8.360 nan 0.000 0.431 177 K N 0.989 121.431 120.400 0.070 0.000 2.208 177 K HA 0.411 4.732 4.320 0.002 0.000 0.247 177 K C -2.520 173.953 176.600 -0.211 0.000 0.953 177 K CA -2.006 54.235 56.287 -0.077 0.000 0.837 177 K CB 1.591 34.025 32.500 -0.111 0.000 1.131 177 K HN -0.161 nan 8.250 nan 0.000 0.431 178 P HA 0.101 nan 4.420 nan 0.000 0.275 178 P C -1.376 175.838 177.300 -0.144 0.000 1.227 178 P CA -0.226 62.618 63.100 -0.427 0.000 0.781 178 P CB 0.642 31.942 31.700 -0.666 0.000 0.906 179 K N 3.173 123.546 120.400 -0.045 0.000 2.483 179 K HA 0.474 4.795 4.320 0.002 0.000 0.256 179 K C -0.509 176.083 176.600 -0.013 0.000 0.961 179 K CA -0.514 55.788 56.287 0.026 0.000 0.873 179 K CB 1.231 33.835 32.500 0.174 0.000 1.107 179 K HN 0.404 nan 8.250 nan 0.000 0.432 180 L N 3.428 124.517 121.223 -0.224 0.000 2.307 180 L HA 0.577 4.918 4.340 0.002 0.000 0.284 180 L C -0.767 175.780 176.870 -0.537 0.000 1.023 180 L CA -0.862 53.827 54.840 -0.253 0.000 0.810 180 L CB 0.569 42.557 42.059 -0.119 0.000 1.231 180 L HN 0.402 nan 8.230 nan 0.000 0.423 181 F N 2.441 122.226 119.950 -0.274 0.000 2.507 181 F HA 0.492 5.020 4.527 0.002 0.000 0.328 181 F C -0.531 175.100 175.800 -0.282 0.000 1.136 181 F CA -0.373 57.521 58.000 -0.176 0.000 0.930 181 F CB 1.479 40.414 39.000 -0.109 0.000 1.166 181 F HN 0.147 nan 8.300 nan 0.000 0.436 182 F N 4.719 124.666 119.950 -0.005 0.000 2.375 182 F HA 0.552 5.081 4.527 0.002 0.000 0.361 182 F C -0.481 175.324 175.800 0.008 0.000 1.117 182 F CA -0.858 57.137 58.000 -0.009 0.000 1.037 182 F CB 0.946 39.897 39.000 -0.081 0.000 1.192 182 F HN 0.124 nan 8.300 nan 0.000 0.452 183 I N 2.944 123.610 120.570 0.161 0.000 2.355 183 I HA 0.281 4.452 4.170 0.002 0.000 0.288 183 I C -0.310 175.868 176.117 0.102 0.000 0.999 183 I CA -0.613 60.761 61.300 0.124 0.000 1.163 183 I CB 1.654 39.714 38.000 0.099 0.000 1.316 183 I HN 0.421 nan 8.210 nan 0.000 0.454 184 Q N 6.343 126.195 119.800 0.088 0.000 2.560 184 Q HA 0.826 5.168 4.340 0.002 0.000 0.238 184 Q C -1.302 174.735 176.000 0.063 0.000 1.079 184 Q CA -0.259 55.585 55.803 0.067 0.000 0.866 184 Q CB 0.992 29.760 28.738 0.049 0.000 1.153 184 Q HN 0.777 nan 8.270 nan 0.000 0.530 185 A N 1.371 124.233 122.820 0.070 0.000 2.588 185 A HA 0.731 5.052 4.320 0.002 0.000 0.290 185 A C -0.800 176.828 177.584 0.073 0.000 1.136 185 A CA -0.759 51.327 52.037 0.081 0.000 0.681 185 A CB 0.772 19.842 19.000 0.117 0.000 1.282 185 A HN 0.646 nan 8.150 nan 0.000 0.421 186 C N -0.353 118.996 119.300 0.082 0.000 2.520 186 C HA 0.576 5.037 4.460 0.002 0.000 0.376 186 C C 1.556 176.586 174.990 0.067 0.000 1.268 186 C CA -0.332 58.724 59.018 0.063 0.000 2.414 186 C CB 0.301 28.072 27.740 0.051 0.000 2.521 186 C HN 0.895 nan 8.230 nan 0.000 0.618 187 R N 0.429 120.957 120.500 0.048 0.000 2.531 187 R HA 0.391 4.732 4.340 0.002 0.000 0.316 187 R C 0.502 176.821 176.300 0.033 0.000 0.955 187 R CA 0.289 56.414 56.100 0.043 0.000 1.120 187 R CB 0.810 31.130 30.300 0.033 0.000 1.361 187 R HN 0.955 nan 8.270 nan 0.000 0.534 188 G N -0.274 108.543 108.800 0.029 0.000 2.340 188 G HA2 0.050 4.011 3.960 0.002 0.000 0.299 188 G HA3 0.050 4.011 3.960 0.002 0.000 0.299 188 G C 0.013 174.919 174.900 0.010 0.000 1.291 188 G CA 0.012 45.123 45.100 0.019 0.000 0.841 188 G HN -0.063 nan 8.290 nan 0.000 0.500 189 T N -2.169 112.388 114.554 0.004 0.000 3.040 189 T HA 0.357 4.708 4.350 0.002 0.000 0.266 189 T C 0.428 175.127 174.700 -0.002 0.000 1.005 189 T CA 0.271 62.369 62.100 -0.003 0.000 0.906 189 T CB 0.243 69.106 68.868 -0.008 0.000 1.082 189 T HN 0.449 nan 8.240 nan 0.000 0.531 190 E N 1.427 121.628 120.200 0.002 0.000 2.398 190 E HA 0.389 4.740 4.350 0.002 0.000 0.263 190 E C -0.641 175.961 176.600 0.003 0.000 1.046 190 E CA -0.084 56.317 56.400 0.002 0.000 0.908 190 E CB 0.815 30.517 29.700 0.003 0.000 0.963 190 E HN 0.414 nan 8.360 nan 0.000 0.431 191 L N 2.017 123.241 121.223 0.002 0.000 2.334 191 L HA 0.298 4.639 4.340 0.002 0.000 0.276 191 L C -0.017 176.855 176.870 0.004 0.000 1.014 191 L CA -0.850 53.992 54.840 0.003 0.000 0.815 191 L CB 1.547 43.607 42.059 0.001 0.000 1.268 191 L HN 0.446 nan 8.230 nan 0.000 0.428 192 D N 2.136 122.539 120.400 0.005 0.000 2.365 192 D HA 0.046 4.687 4.640 0.002 0.000 0.237 192 D C 0.187 176.489 176.300 0.005 0.000 1.190 192 D CA -0.139 53.864 54.000 0.006 0.000 0.867 192 D CB 1.299 42.103 40.800 0.007 0.000 1.050 192 D HN 0.490 nan 8.370 nan 0.000 0.491 193 D N 2.775 123.177 120.400 0.004 0.000 2.224 193 D HA 0.056 4.697 4.640 0.002 0.000 0.205 193 D C 1.354 177.656 176.300 0.004 0.000 0.965 193 D CA 0.685 54.687 54.000 0.003 0.000 0.852 193 D CB 0.249 41.050 40.800 0.002 0.000 0.947 193 D HN 0.715 nan 8.370 nan 0.000 0.494 194 G N 0.673 109.476 108.800 0.004 0.000 2.728 194 G HA2 -0.068 3.893 3.960 0.002 0.000 0.294 194 G HA3 -0.068 3.893 3.960 0.002 0.000 0.294 194 G C -1.015 173.888 174.900 0.004 0.000 1.342 194 G CA -0.252 44.851 45.100 0.005 0.000 0.866 194 G HN 0.285 nan 8.290 nan 0.000 0.534 195 I N -0.707 119.865 120.570 0.004 0.000 2.908 195 I HA 0.652 4.823 4.170 0.002 0.000 0.300 195 I C -0.313 175.806 176.117 0.003 0.000 1.385 195 I CA 1.249 62.551 61.300 0.003 0.000 1.004 195 I CB 2.067 40.069 38.000 0.003 0.000 1.309 195 I HN 2.663 nan 8.210 nan 0.000 0.449 196 Q N 0.000 119.802 119.800 0.003 0.000 2.315 196 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 196 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 196 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 196 Q HN 0.000 nan 8.270 nan 0.000 0.481