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 3ibc_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 0.000 174.475 174.700 -0.375 0.000 1.109 57 T CA 0.000 61.930 62.100 -0.283 0.000 1.349 57 T CB 0.000 68.747 68.868 -0.202 0.000 0.612 58 Y N 3.145 123.414 120.300 -0.051 0.000 2.557 58 Y HA 0.573 5.124 4.550 0.002 0.000 0.247 58 Y C 0.669 176.516 175.900 -0.087 0.000 1.164 58 Y CA -0.801 57.259 58.100 -0.066 0.000 1.218 58 Y CB 0.602 39.040 38.460 -0.037 0.000 1.210 58 Y HN 0.483 nan 8.280 nan 0.000 0.529 59 Q N -1.388 118.433 119.800 0.034 0.000 2.421 59 Q HA 0.346 4.687 4.340 0.002 0.000 0.280 59 Q C -1.530 174.449 176.000 -0.036 0.000 1.085 59 Q CA -1.266 54.543 55.803 0.010 0.000 0.807 59 Q CB 1.870 30.655 28.738 0.079 0.000 1.405 59 Q HN 0.067 nan 8.270 nan 0.000 0.419 60 Y N 1.461 121.803 120.300 0.070 0.000 2.511 60 Y HA -0.019 4.531 4.550 0.001 0.000 0.332 60 Y C 0.755 176.709 175.900 0.090 0.000 1.177 60 Y CA 0.152 58.295 58.100 0.072 0.000 1.422 60 Y CB 0.320 38.813 38.460 0.055 0.000 1.271 60 Y HN 0.606 nan 8.280 nan 0.000 0.550 61 N N 3.543 122.410 118.700 0.278 0.000 2.438 61 N HA -0.009 4.732 4.740 0.002 0.000 0.267 61 N C -0.038 175.686 175.510 0.356 0.000 1.222 61 N CA 0.180 53.390 53.050 0.267 0.000 0.930 61 N CB 0.387 39.037 38.487 0.272 0.000 1.083 61 N HN 0.512 nan 8.380 nan 0.000 0.476 62 M N 1.746 121.499 119.600 0.255 0.000 2.475 62 M HA 0.111 4.593 4.480 0.002 0.000 0.261 62 M C 0.092 176.563 176.300 0.286 0.000 1.177 62 M CA -0.094 55.348 55.300 0.237 0.000 0.979 62 M CB -1.445 31.220 32.600 0.109 0.000 1.482 62 M HN 0.501 nan 8.290 nan 0.000 0.484 63 N N 1.232 120.099 118.700 0.279 0.000 2.868 63 N HA 0.325 5.066 4.740 0.002 0.000 0.252 63 N C -1.677 173.761 175.510 -0.120 0.000 1.130 63 N CA 0.222 53.310 53.050 0.063 0.000 1.026 63 N CB -0.000 38.447 38.487 -0.067 0.000 1.335 63 N HN -0.034 nan 8.380 nan 0.000 0.516 64 F N -0.588 119.364 119.950 0.003 0.000 2.626 64 F HA 0.290 4.818 4.527 0.001 0.000 0.311 64 F C 1.413 177.212 175.800 -0.002 0.000 1.088 64 F CA -0.891 57.115 58.000 0.009 0.000 0.949 64 F CB 1.587 40.600 39.000 0.021 0.000 1.322 64 F HN 0.180 nan 8.300 nan 0.000 0.461 65 E N 0.581 120.889 120.200 0.181 0.000 2.085 65 E HA -0.141 4.210 4.350 0.002 0.000 0.194 65 E C -0.167 176.488 176.600 0.092 0.000 0.994 65 E CA 1.329 57.789 56.400 0.100 0.000 0.801 65 E CB 0.143 29.892 29.700 0.083 0.000 0.743 65 E HN 0.359 nan 8.360 nan 0.000 0.453 66 K N 0.124 120.597 120.400 0.121 0.000 2.267 66 K HA 0.178 4.499 4.320 0.002 0.000 0.246 66 K C 0.400 177.008 176.600 0.013 0.000 0.954 66 K CA -0.531 55.791 56.287 0.057 0.000 0.824 66 K CB 2.110 34.651 32.500 0.068 0.000 1.167 66 K HN -0.104 nan 8.250 nan 0.000 0.431 67 L N 0.813 121.978 121.223 -0.096 0.000 2.068 67 L HA 0.186 4.527 4.340 0.002 0.000 0.204 67 L C 0.508 177.258 176.870 -0.201 0.000 1.076 67 L CA 1.922 56.614 54.840 -0.245 0.000 0.753 67 L CB -0.184 41.559 42.059 -0.528 0.000 0.910 67 L HN 0.936 nan 8.230 nan 0.000 0.439 68 G N -0.870 107.894 108.800 -0.060 0.000 2.350 68 G HA2 0.092 4.053 3.960 0.002 0.000 0.304 68 G HA3 0.092 4.053 3.960 0.002 0.000 0.304 68 G C -1.593 173.524 174.900 0.362 0.000 1.421 68 G CA -0.463 44.751 45.100 0.189 0.000 0.934 68 G HN 0.220 nan 8.290 nan 0.000 0.632 69 K N -0.902 119.722 120.400 0.372 0.000 2.205 69 K HA 0.577 4.898 4.320 0.002 0.000 0.279 69 K C -0.591 176.027 176.600 0.030 0.000 1.027 69 K CA -0.555 55.907 56.287 0.291 0.000 0.932 69 K CB 1.214 33.963 32.500 0.415 0.000 1.032 69 K HN 0.753 nan 8.250 nan 0.000 0.466 70 C N 7.277 126.539 119.300 -0.063 0.000 2.301 70 C HA 0.522 4.983 4.460 0.002 0.000 0.323 70 C C -0.400 174.436 174.990 -0.256 0.000 1.265 70 C CA -0.831 57.939 59.018 -0.414 0.000 1.503 70 C CB -0.826 26.608 27.740 -0.511 0.000 2.195 70 C HN 0.812 nan 8.230 nan 0.000 0.477 71 I N 6.980 127.380 120.570 -0.284 0.000 2.331 71 I HA 0.406 4.577 4.170 0.002 0.000 0.292 71 I C -0.136 175.922 176.117 -0.098 0.000 0.998 71 I CA -0.128 61.163 61.300 -0.015 0.000 1.267 71 I CB 1.182 39.301 38.000 0.199 0.000 1.386 71 I HN 0.526 nan 8.210 nan 0.000 0.476 72 I N 7.621 128.173 120.570 -0.032 0.000 2.420 72 I HA 0.363 4.534 4.170 0.002 0.000 0.282 72 I C -0.325 175.819 176.117 0.046 0.000 1.019 72 I CA -0.380 60.876 61.300 -0.074 0.000 1.130 72 I CB 1.402 39.327 38.000 -0.126 0.000 1.262 72 I HN 0.403 nan 8.210 nan 0.000 0.454 73 I N 5.765 126.382 120.570 0.080 0.000 2.297 73 I HA 0.168 4.339 4.170 0.002 0.000 0.291 73 I C 0.034 176.183 176.117 0.053 0.000 1.033 73 I CA -0.161 61.212 61.300 0.122 0.000 1.253 73 I CB 0.827 38.911 38.000 0.140 0.000 1.396 73 I HN 0.502 nan 8.210 nan 0.000 0.476 74 N N 6.172 124.890 118.700 0.030 0.000 2.707 74 N HA 0.219 4.960 4.740 0.002 0.000 0.235 74 N C -1.074 174.411 175.510 -0.042 0.000 1.028 74 N CA -0.527 52.517 53.050 -0.010 0.000 0.906 74 N CB 0.389 38.856 38.487 -0.033 0.000 1.131 74 N HN 0.337 nan 8.380 nan 0.000 0.509 75 N N 2.257 120.926 118.700 -0.051 0.000 2.420 75 N HA 0.114 4.855 4.740 0.002 0.000 0.249 75 N C 0.557 175.934 175.510 -0.222 0.000 1.033 75 N CA -0.061 52.862 53.050 -0.213 0.000 0.944 75 N CB 1.784 40.127 38.487 -0.240 0.000 1.113 75 N HN 0.606 nan 8.380 nan 0.000 0.502 76 K N 1.691 121.942 120.400 -0.250 0.000 2.387 76 K HA 0.199 4.520 4.320 0.002 0.000 0.197 76 K C -0.443 176.119 176.600 -0.064 0.000 1.127 76 K CA 0.283 56.519 56.287 -0.086 0.000 0.950 76 K CB 0.487 32.957 32.500 -0.050 0.000 1.017 76 K HN 0.356 nan 8.250 nan 0.000 0.519 77 N N 0.794 119.345 118.700 -0.248 0.000 2.372 77 N HA 0.239 4.980 4.740 0.002 0.000 0.285 77 N C -1.365 173.975 175.510 -0.283 0.000 1.008 77 N CA -0.305 52.683 53.050 -0.103 0.000 0.880 77 N CB 1.311 39.764 38.487 -0.056 0.000 1.239 77 N HN -0.084 nan 8.380 nan 0.000 0.484 78 F N -0.108 119.879 119.950 0.062 0.000 2.523 78 F HA 0.289 4.817 4.527 0.002 0.000 0.329 78 F C 0.884 176.718 175.800 0.057 0.000 1.061 78 F CA -0.959 57.088 58.000 0.077 0.000 0.967 78 F CB 0.872 39.934 39.000 0.102 0.000 1.218 78 F HN 0.180 nan 8.300 nan 0.000 0.480 79 D N 1.342 121.886 120.400 0.240 0.000 2.472 79 D HA 0.028 4.669 4.640 0.002 0.000 0.237 79 D C 0.966 177.346 176.300 0.134 0.000 1.141 79 D CA 0.201 54.289 54.000 0.148 0.000 0.875 79 D CB 0.920 41.795 40.800 0.124 0.000 1.192 79 D HN 0.393 nan 8.370 nan 0.000 0.450 80 K N 1.270 121.723 120.400 0.089 0.000 2.127 80 K HA -0.174 4.147 4.320 0.002 0.000 0.208 80 K C 1.799 178.433 176.600 0.057 0.000 1.047 80 K CA 0.650 56.975 56.287 0.064 0.000 0.927 80 K CB -0.646 31.881 32.500 0.045 0.000 0.716 80 K HN 0.328 nan 8.250 nan 0.000 0.450 81 V N 1.502 121.455 119.914 0.064 0.000 2.343 81 V HA -0.278 3.843 4.120 0.002 0.000 0.247 81 V C 2.140 178.275 176.094 0.069 0.000 1.051 81 V CA 2.766 65.101 62.300 0.058 0.000 1.036 81 V CB -0.950 30.907 31.823 0.057 0.000 0.654 81 V HN 0.664 nan 8.190 nan 0.000 0.451 82 T N -1.912 112.706 114.554 0.107 0.000 2.849 82 T HA -0.003 4.348 4.350 0.002 0.000 0.270 82 T C 1.866 176.590 174.700 0.041 0.000 1.066 82 T CA 1.544 63.727 62.100 0.138 0.000 1.130 82 T CB -0.889 68.125 68.868 0.242 0.000 0.864 82 T HN 1.789 nan 8.240 nan 0.000 0.481 83 G N 1.173 109.975 108.800 0.005 0.000 2.155 83 G HA2 -0.226 3.735 3.960 0.002 0.000 0.257 83 G HA3 -0.226 3.735 3.960 0.002 0.000 0.257 83 G C 0.061 174.863 174.900 -0.164 0.000 0.983 83 G CA 0.412 45.479 45.100 -0.055 0.000 0.676 83 G HN 0.537 nan 8.290 nan 0.000 0.528 84 M N 1.081 120.530 119.600 -0.251 0.000 2.233 84 M HA 0.521 5.002 4.480 0.002 0.000 0.355 84 M C 1.282 177.431 176.300 -0.252 0.000 1.191 84 M CA -0.600 54.378 55.300 -0.536 0.000 1.101 84 M CB 0.616 32.552 32.600 -1.107 0.000 1.592 84 M HN 0.228 nan 8.290 nan 0.000 0.461 85 G N 2.011 110.693 108.800 -0.196 0.000 2.631 85 G HA2 0.382 4.343 3.960 0.002 0.000 0.271 85 G HA3 0.382 4.343 3.960 0.002 0.000 0.271 85 G C -0.508 174.508 174.900 0.192 0.000 1.302 85 G CA -0.592 44.520 45.100 0.019 0.000 1.002 85 G HN 0.530 nan 8.290 nan 0.000 0.519 86 V N 0.662 120.677 119.914 0.167 0.000 2.488 86 V HA 0.181 4.302 4.120 0.002 0.000 0.277 86 V C 0.797 176.979 176.094 0.148 0.000 1.046 86 V CA -0.206 62.211 62.300 0.194 0.000 0.986 86 V CB 1.131 33.022 31.823 0.114 0.000 0.989 86 V HN 0.614 nan 8.190 nan 0.000 0.475 87 R N 4.185 124.778 120.500 0.156 0.000 3.710 87 R HA 0.174 4.515 4.340 0.002 0.000 0.201 87 R C 0.014 176.330 176.300 0.026 0.000 1.641 87 R CA -0.298 55.826 56.100 0.039 0.000 1.390 87 R CB -0.436 29.857 30.300 -0.012 0.000 1.341 87 R HN 0.613 nan 8.270 nan 0.000 0.728 88 N N 0.664 119.380 118.700 0.027 0.000 2.458 88 N HA 0.002 4.743 4.740 0.002 0.000 0.258 88 N C 1.276 176.788 175.510 0.003 0.000 1.219 88 N CA 1.308 54.366 53.050 0.015 0.000 0.902 88 N CB 1.459 39.956 38.487 0.016 0.000 1.076 88 N HN 0.717 nan 8.380 nan 0.000 0.455 89 G N 0.918 109.717 108.800 -0.002 0.000 2.234 89 G HA2 -0.328 3.633 3.960 0.002 0.000 0.235 89 G HA3 -0.328 3.633 3.960 0.002 0.000 0.235 89 G C 1.051 175.945 174.900 -0.010 0.000 0.997 89 G CA 0.603 45.700 45.100 -0.005 0.000 0.623 89 G HN 0.587 nan 8.290 nan 0.000 0.514 90 T N 0.234 114.781 114.554 -0.012 0.000 2.897 90 T HA -0.042 4.310 4.350 0.002 0.000 0.271 90 T C 1.879 176.565 174.700 -0.023 0.000 1.084 90 T CA 2.185 64.275 62.100 -0.017 0.000 1.123 90 T CB -0.343 68.516 68.868 -0.015 0.000 0.865 90 T HN 0.442 nan 8.240 nan 0.000 0.496 91 D N 0.424 120.810 120.400 -0.024 0.000 2.162 91 D HA 0.006 4.647 4.640 0.002 0.000 0.203 91 D C 2.230 178.513 176.300 -0.028 0.000 0.967 91 D CA 0.662 54.642 54.000 -0.033 0.000 0.840 91 D CB -0.100 40.679 40.800 -0.036 0.000 0.972 91 D HN 0.374 nan 8.370 nan 0.000 0.482 92 K N 0.727 121.116 120.400 -0.019 0.000 2.097 92 K HA -0.126 4.195 4.320 0.002 0.000 0.206 92 K C 1.358 177.953 176.600 -0.009 0.000 1.049 92 K CA 0.927 57.206 56.287 -0.012 0.000 0.933 92 K CB 0.159 32.655 32.500 -0.008 0.000 0.717 92 K HN 0.100 nan 8.250 nan 0.000 0.442 93 D N 0.264 120.656 120.400 -0.012 0.000 2.085 93 D HA -0.099 4.543 4.640 0.002 0.000 0.199 93 D C 1.840 178.129 176.300 -0.018 0.000 0.981 93 D CA 1.229 55.221 54.000 -0.013 0.000 0.834 93 D CB -0.311 40.478 40.800 -0.018 0.000 0.992 93 D HN 0.131 nan 8.370 nan 0.000 0.457 94 A N 1.207 124.010 122.820 -0.027 0.000 1.915 94 A HA -0.303 4.018 4.320 0.002 0.000 0.220 94 A C 2.114 179.708 177.584 0.017 0.000 1.198 94 A CA 2.263 54.284 52.037 -0.027 0.000 0.647 94 A CB -0.819 18.155 19.000 -0.043 0.000 0.825 94 A HN 0.309 nan 8.150 nan 0.000 0.456 95 E N -0.668 119.534 120.200 0.004 0.000 2.051 95 E HA -0.114 4.237 4.350 0.002 0.000 0.192 95 E C 2.261 178.916 176.600 0.092 0.000 0.991 95 E CA 0.991 57.410 56.400 0.031 0.000 0.799 95 E CB -0.259 29.435 29.700 -0.010 0.000 0.748 95 E HN 0.587 nan 8.360 nan 0.000 0.449 96 A N 0.915 123.764 122.820 0.050 0.000 1.902 96 A HA -0.172 4.149 4.320 0.002 0.000 0.217 96 A C 2.185 179.807 177.584 0.063 0.000 1.181 96 A CA 1.126 53.194 52.037 0.051 0.000 0.623 96 A CB -0.673 18.343 19.000 0.026 0.000 0.818 96 A HN 0.281 nan 8.150 nan 0.000 0.443 97 L N -2.238 119.003 121.223 0.030 0.000 2.046 97 L HA -0.151 4.191 4.340 0.002 0.000 0.208 97 L C 2.477 179.360 176.870 0.022 0.000 1.077 97 L CA 1.549 56.378 54.840 -0.018 0.000 0.747 97 L CB -0.503 41.444 42.059 -0.187 0.000 0.896 97 L HN 0.516 nan 8.230 nan 0.000 0.432 98 F N 1.111 121.016 119.950 -0.075 0.000 2.069 98 F HA -0.278 4.250 4.527 0.002 0.000 0.298 98 F C 2.529 178.343 175.800 0.023 0.000 1.113 98 F CA 1.771 59.742 58.000 -0.049 0.000 1.214 98 F CB -0.108 38.853 39.000 -0.064 0.000 0.978 98 F HN -0.127 nan 8.300 nan 0.000 0.474 99 K N -0.513 120.004 120.400 0.195 0.000 2.063 99 K HA -0.214 4.107 4.320 0.002 0.000 0.208 99 K C 2.227 178.839 176.600 0.020 0.000 1.048 99 K CA 1.631 57.981 56.287 0.105 0.000 0.928 99 K CB -0.888 31.685 32.500 0.121 0.000 0.713 99 K HN 0.351 nan 8.250 nan 0.000 0.442 100 C N 0.296 119.631 119.300 0.058 0.000 2.442 100 C HA -0.114 4.348 4.460 0.002 0.000 0.279 100 C C 2.458 177.453 174.990 0.009 0.000 1.237 100 C CA 0.608 59.652 59.018 0.044 0.000 1.722 100 C CB -0.925 26.872 27.740 0.095 0.000 2.056 100 C HN 0.352 nan 8.230 nan 0.000 0.469 101 F N 1.011 120.862 119.950 -0.164 0.000 2.234 101 F HA -0.056 4.472 4.527 0.002 0.000 0.299 101 F C 2.462 178.232 175.800 -0.050 0.000 1.087 101 F CA 1.479 59.422 58.000 -0.095 0.000 1.340 101 F CB -0.666 38.167 39.000 -0.279 0.000 1.031 101 F HN 0.110 nan 8.300 nan 0.000 0.500 102 R N 0.458 120.911 120.500 -0.079 0.000 2.081 102 R HA -0.114 4.228 4.340 0.002 0.000 0.235 102 R C 2.160 178.411 176.300 -0.081 0.000 1.131 102 R CA 1.881 57.885 56.100 -0.160 0.000 0.960 102 R CB -0.785 29.325 30.300 -0.317 0.000 0.856 102 R HN 0.081 nan 8.270 nan 0.000 0.436 103 S N 0.436 116.095 115.700 -0.069 0.000 2.399 103 S HA -0.076 4.395 4.470 0.002 0.000 0.231 103 S C 1.726 176.270 174.600 -0.093 0.000 1.022 103 S CA 1.228 59.389 58.200 -0.066 0.000 0.983 103 S CB -0.209 62.958 63.200 -0.055 0.000 0.803 103 S HN 0.295 nan 8.310 nan 0.000 0.480 104 L N 0.163 121.315 121.223 -0.118 0.000 2.240 104 L HA 0.126 4.467 4.340 0.002 0.000 0.211 104 L C 1.797 178.521 176.870 -0.243 0.000 1.106 104 L CA 0.824 55.556 54.840 -0.180 0.000 0.793 104 L CB -0.415 41.517 42.059 -0.212 0.000 0.927 104 L HN 0.562 nan 8.230 nan 0.000 0.446 105 G N -1.280 107.395 108.800 -0.207 0.000 2.155 105 G HA2 -0.187 3.774 3.960 0.002 0.000 0.130 105 G HA3 -0.187 3.774 3.960 0.002 0.000 0.130 105 G C -0.114 174.627 174.900 -0.265 0.000 1.027 105 G CA -0.791 44.172 45.100 -0.228 0.000 0.705 105 G HN 0.026 nan 8.290 nan 0.000 0.496 106 F N 1.905 121.797 119.950 -0.096 0.000 2.399 106 F HA 0.425 4.953 4.527 0.001 0.000 0.342 106 F C 0.470 176.218 175.800 -0.086 0.000 1.106 106 F CA -0.553 57.404 58.000 -0.073 0.000 1.196 106 F CB 0.918 39.895 39.000 -0.039 0.000 1.163 106 F HN -0.052 nan 8.300 nan 0.000 0.547 107 D N 2.964 123.467 120.400 0.172 0.000 2.468 107 D HA 0.146 4.787 4.640 0.002 0.000 0.218 107 D C -0.450 175.900 176.300 0.084 0.000 1.155 107 D CA 0.115 54.171 54.000 0.092 0.000 0.924 107 D CB 1.327 42.189 40.800 0.103 0.000 1.029 107 D HN 0.222 nan 8.370 nan 0.000 0.515 108 V N 3.241 123.147 119.914 -0.013 0.000 2.472 108 V HA 0.517 4.638 4.120 0.002 0.000 0.290 108 V C -0.492 175.658 176.094 0.092 0.000 1.037 108 V CA -0.421 61.845 62.300 -0.056 0.000 0.908 108 V CB 1.126 32.776 31.823 -0.287 0.000 0.985 108 V HN 0.291 nan 8.190 nan 0.000 0.454 109 I N 6.206 126.810 120.570 0.055 0.000 2.545 109 I HA 0.536 4.707 4.170 0.002 0.000 0.292 109 I C -0.771 175.203 176.117 -0.238 0.000 1.040 109 I CA -0.970 60.305 61.300 -0.041 0.000 1.068 109 I CB 2.235 40.185 38.000 -0.083 0.000 1.251 109 I HN 0.337 nan 8.210 nan 0.000 0.424 110 V N 5.433 125.138 119.914 -0.349 0.000 2.483 110 V HA 0.408 4.529 4.120 0.002 0.000 0.295 110 V C -1.079 174.639 176.094 -0.627 0.000 1.035 110 V CA -0.694 61.390 62.300 -0.360 0.000 0.896 110 V CB 1.358 33.077 31.823 -0.173 0.000 0.986 110 V HN 0.408 nan 8.190 nan 0.000 0.447 111 Y N 2.799 123.099 120.300 -0.000 0.000 2.364 111 Y HA 0.515 5.066 4.550 0.002 0.000 0.340 111 Y C 0.454 176.338 175.900 -0.027 0.000 0.975 111 Y CA -0.944 57.152 58.100 -0.006 0.000 1.089 111 Y CB 1.533 40.001 38.460 0.013 0.000 1.192 111 Y HN 0.557 nan 8.280 nan 0.000 0.454 112 N N 3.167 121.913 118.700 0.077 0.000 2.405 112 N HA 0.156 4.897 4.740 0.002 0.000 0.299 112 N C -1.310 174.190 175.510 -0.016 0.000 1.075 112 N CA -0.588 52.464 53.050 0.003 0.000 0.884 112 N CB 1.328 39.794 38.487 -0.035 0.000 1.194 112 N HN 0.668 nan 8.380 nan 0.000 0.491 113 D N 0.511 120.859 120.400 -0.087 0.000 3.091 113 D HA -0.161 4.480 4.640 0.002 0.000 0.215 113 D C -0.370 175.881 176.300 -0.083 0.000 1.214 113 D CA 0.787 54.691 54.000 -0.160 0.000 0.870 113 D CB -1.101 39.600 40.800 -0.166 0.000 0.874 113 D HN 0.372 nan 8.370 nan 0.000 0.393 114 C N 1.631 120.903 119.300 -0.047 0.000 2.365 114 C HA 0.542 5.003 4.460 0.002 0.000 0.351 114 C C 1.331 176.325 174.990 0.006 0.000 1.240 114 C CA -0.846 58.171 59.018 -0.003 0.000 2.062 114 C CB 1.272 29.028 27.740 0.026 0.000 2.387 114 C HN 0.603 nan 8.230 nan 0.000 0.537 115 S N 1.087 116.795 115.700 0.012 0.000 2.600 115 S HA 0.110 4.581 4.470 0.002 0.000 0.265 115 S C 0.982 175.604 174.600 0.038 0.000 1.325 115 S CA -0.475 57.743 58.200 0.030 0.000 1.002 115 S CB 0.245 63.458 63.200 0.021 0.000 0.921 115 S HN 0.820 nan 8.310 nan 0.000 0.554 116 C N 1.188 120.516 119.300 0.048 0.000 2.413 116 C HA -0.047 4.414 4.460 0.002 0.000 0.276 116 C C 3.201 178.209 174.990 0.031 0.000 1.248 116 C CA 1.157 60.200 59.018 0.043 0.000 1.742 116 C CB -2.144 25.614 27.740 0.030 0.000 2.017 116 C HN 1.011 nan 8.230 nan 0.000 0.481 117 A N 0.712 123.545 122.820 0.020 0.000 1.883 117 A HA -0.262 4.059 4.320 0.002 0.000 0.217 117 A C 2.056 179.639 177.584 -0.002 0.000 1.186 117 A CA 2.501 54.544 52.037 0.010 0.000 0.624 117 A CB -0.596 18.407 19.000 0.005 0.000 0.822 117 A HN 0.530 nan 8.150 nan 0.000 0.444 118 K N -0.072 120.324 120.400 -0.006 0.000 2.001 118 K HA -0.139 4.182 4.320 0.002 0.000 0.214 118 K C 2.006 178.581 176.600 -0.042 0.000 1.050 118 K CA 2.412 58.681 56.287 -0.030 0.000 0.934 118 K CB -0.580 31.906 32.500 -0.023 0.000 0.718 118 K HN 0.529 nan 8.250 nan 0.000 0.443 119 M N 0.215 119.812 119.600 -0.004 0.000 2.106 119 M HA -0.233 4.249 4.480 0.002 0.000 0.259 119 M C 2.270 178.592 176.300 0.035 0.000 1.068 119 M CA 1.642 56.955 55.300 0.021 0.000 1.100 119 M CB -0.453 32.187 32.600 0.068 0.000 1.351 119 M HN 0.177 nan 8.290 nan 0.000 0.404 120 Q N 0.463 120.288 119.800 0.042 0.000 2.050 120 Q HA -0.200 4.141 4.340 0.002 0.000 0.202 120 Q C 1.624 177.601 176.000 -0.039 0.000 0.980 120 Q CA 1.897 57.738 55.803 0.063 0.000 0.840 120 Q CB -0.605 28.177 28.738 0.074 0.000 0.898 120 Q HN 0.528 nan 8.270 nan 0.000 0.424 121 D N -0.299 120.067 120.400 -0.057 0.000 2.092 121 D HA -0.165 4.476 4.640 0.002 0.000 0.193 121 D C 1.866 178.085 176.300 -0.135 0.000 0.994 121 D CA 0.925 54.865 54.000 -0.100 0.000 0.828 121 D CB -0.037 40.717 40.800 -0.078 0.000 0.963 121 D HN 0.039 nan 8.370 nan 0.000 0.450 122 L N 0.333 121.476 121.223 -0.134 0.000 1.956 122 L HA -0.171 4.170 4.340 0.002 0.000 0.216 122 L C 2.452 179.286 176.870 -0.060 0.000 1.073 122 L CA 1.268 56.015 54.840 -0.156 0.000 0.762 122 L CB -1.064 40.829 42.059 -0.276 0.000 0.889 122 L HN 0.267 nan 8.230 nan 0.000 0.433 123 L N -0.453 120.782 121.223 0.021 0.000 2.129 123 L HA -0.263 4.078 4.340 0.002 0.000 0.212 123 L C 2.513 179.251 176.870 -0.220 0.000 1.087 123 L CA 1.712 56.643 54.840 0.153 0.000 0.757 123 L CB -1.088 41.186 42.059 0.358 0.000 0.896 123 L HN 0.461 nan 8.230 nan 0.000 0.434 124 K N -0.102 120.006 120.400 -0.487 0.000 2.001 124 K HA -0.156 4.165 4.320 0.002 0.000 0.208 124 K C 2.184 178.560 176.600 -0.373 0.000 1.048 124 K CA 0.920 56.772 56.287 -0.726 0.000 0.932 124 K CB 0.186 32.296 32.500 -0.650 0.000 0.715 124 K HN 0.046 nan 8.250 nan 0.000 0.437 125 K N 0.563 120.829 120.400 -0.223 0.000 2.044 125 K HA -0.157 4.164 4.320 0.002 0.000 0.210 125 K C 2.181 178.728 176.600 -0.089 0.000 1.049 125 K CA 1.566 57.776 56.287 -0.129 0.000 0.927 125 K CB -0.626 31.823 32.500 -0.085 0.000 0.713 125 K HN 0.281 nan 8.250 nan 0.000 0.443 126 A N 1.856 124.655 122.820 -0.035 0.000 1.940 126 A HA -0.194 4.128 4.320 0.002 0.000 0.219 126 A C 2.367 179.984 177.584 0.055 0.000 1.176 126 A CA 2.544 54.637 52.037 0.093 0.000 0.631 126 A CB -0.726 18.428 19.000 0.257 0.000 0.814 126 A HN 0.484 nan 8.150 nan 0.000 0.446 127 S N -0.069 115.457 115.700 -0.291 0.000 2.447 127 S HA -0.132 4.339 4.470 0.002 0.000 0.233 127 S C 1.323 175.814 174.600 -0.181 0.000 1.006 127 S CA 1.303 59.188 58.200 -0.525 0.000 0.957 127 S CB -0.389 62.160 63.200 -1.087 0.000 0.773 127 S HN 0.710 nan 8.310 nan 0.000 0.507 128 E N 1.026 121.142 120.200 -0.141 0.000 2.478 128 E HA 0.150 4.501 4.350 0.002 0.000 0.194 128 E C 0.396 176.965 176.600 -0.052 0.000 1.045 128 E CA -0.046 56.303 56.400 -0.084 0.000 0.868 128 E CB 0.150 29.792 29.700 -0.097 0.000 0.885 128 E HN 0.695 nan 8.360 nan 0.000 0.505 129 E N 1.291 121.459 120.200 -0.053 0.000 2.397 129 E HA 0.042 4.394 4.350 0.002 0.000 0.254 129 E C -0.498 175.981 176.600 -0.202 0.000 1.231 129 E CA -0.102 56.215 56.400 -0.138 0.000 0.954 129 E CB 0.461 30.040 29.700 -0.202 0.000 1.024 129 E HN -0.090 nan 8.360 nan 0.000 0.481 130 D N -0.103 120.163 120.400 -0.224 0.000 2.396 130 D HA 0.064 4.705 4.640 0.002 0.000 0.225 130 D C -0.262 175.907 176.300 -0.217 0.000 1.121 130 D CA -0.160 53.756 54.000 -0.140 0.000 0.853 130 D CB 0.386 41.155 40.800 -0.052 0.000 1.043 130 D HN 0.369 nan 8.370 nan 0.000 0.500 131 H N 2.895 122.000 119.070 0.059 0.000 2.537 131 H HA 0.085 4.642 4.556 0.002 0.000 0.295 131 H C 1.102 176.473 175.328 0.071 0.000 1.054 131 H CA 0.121 56.209 56.048 0.068 0.000 1.156 131 H CB 0.345 30.146 29.762 0.066 0.000 1.468 131 H HN 0.423 nan 8.280 nan 0.000 0.551 132 T N 0.667 115.314 114.554 0.155 0.000 2.803 132 T HA -0.128 4.223 4.350 0.002 0.000 0.269 132 T C 1.611 176.478 174.700 0.279 0.000 1.052 132 T CA 1.069 63.280 62.100 0.185 0.000 1.136 132 T CB 0.099 69.046 68.868 0.132 0.000 0.864 132 T HN 0.448 nan 8.240 nan 0.000 0.467 133 N N 0.915 119.758 118.700 0.238 0.000 2.251 133 N HA 0.363 5.104 4.740 0.002 0.000 0.217 133 N C -0.252 175.441 175.510 0.305 0.000 1.124 133 N CA -0.066 53.188 53.050 0.340 0.000 0.843 133 N CB 0.557 39.160 38.487 0.194 0.000 1.024 133 N HN 0.329 nan 8.380 nan 0.000 0.501 134 A N -0.174 122.710 122.820 0.108 0.000 2.312 134 A HA 0.700 5.022 4.320 0.002 0.000 0.326 134 A C 1.042 178.294 177.584 -0.554 0.000 1.172 134 A CA -0.436 51.571 52.037 -0.052 0.000 0.821 134 A CB 1.108 20.189 19.000 0.135 0.000 1.166 134 A HN 0.155 nan 8.150 nan 0.000 0.493 135 A N 0.802 123.320 122.820 -0.504 0.000 2.016 135 A HA 0.338 4.659 4.320 0.002 0.000 0.217 135 A C 1.105 178.453 177.584 -0.394 0.000 1.162 135 A CA 1.553 53.176 52.037 -0.690 0.000 0.662 135 A CB -1.047 17.800 19.000 -0.256 0.000 0.812 135 A HN 2.193 nan 8.150 nan 0.000 0.450 136 C N -5.500 113.687 119.300 -0.189 0.000 3.233 136 C HA 0.710 5.171 4.460 0.002 0.000 0.358 136 C C -1.219 173.827 174.990 0.094 0.000 1.461 136 C CA -1.366 57.606 59.018 -0.076 0.000 1.180 136 C CB 0.325 28.017 27.740 -0.081 0.000 1.604 136 C HN 0.651 nan 8.230 nan 0.000 0.437 137 F N 1.289 121.168 119.950 -0.118 0.000 2.563 137 F HA 0.849 5.377 4.527 0.003 0.000 0.316 137 F C -0.246 175.389 175.800 -0.276 0.000 1.076 137 F CA 0.183 58.075 58.000 -0.180 0.000 0.921 137 F CB 1.870 40.641 39.000 -0.381 0.000 1.209 137 F HN 1.355 nan 8.300 nan 0.000 0.462 138 A N 3.847 125.787 122.820 -1.467 0.000 2.427 138 A HA 0.685 5.006 4.320 0.002 0.000 0.298 138 A C -1.803 174.910 177.584 -1.453 0.000 1.036 138 A CA -0.614 50.691 52.037 -1.220 0.000 0.701 138 A CB 1.009 19.472 19.000 -0.894 0.000 1.250 138 A HN 1.045 nan 8.150 nan 0.000 0.412 139 C N 3.306 121.989 119.300 -1.028 0.000 2.547 139 C HA 0.842 5.303 4.460 0.002 0.000 0.313 139 C C -0.994 173.863 174.990 -0.222 0.000 1.191 139 C CA -0.546 58.137 59.018 -0.559 0.000 1.474 139 C CB -0.198 27.389 27.740 -0.256 0.000 2.081 139 C HN 0.726 nan 8.230 nan 0.000 0.476 140 I N 5.909 126.363 120.570 -0.192 0.000 2.465 140 I HA 0.470 4.641 4.170 0.002 0.000 0.291 140 I C -0.744 175.365 176.117 -0.013 0.000 1.014 140 I CA -0.441 60.786 61.300 -0.123 0.000 1.093 140 I CB 1.616 39.384 38.000 -0.386 0.000 1.267 140 I HN 0.457 nan 8.210 nan 0.000 0.431 141 L N 7.325 128.584 121.223 0.061 0.000 2.325 141 L HA 0.565 4.906 4.340 0.002 0.000 0.281 141 L C -0.949 175.960 176.870 0.065 0.000 1.004 141 L CA -0.591 54.299 54.840 0.083 0.000 0.823 141 L CB 1.566 43.702 42.059 0.128 0.000 1.236 141 L HN 0.411 nan 8.230 nan 0.000 0.415 142 L N 3.238 124.493 121.223 0.053 0.000 2.353 142 L HA 0.634 4.975 4.340 0.002 0.000 0.270 142 L C -0.114 176.802 176.870 0.076 0.000 1.003 142 L CA 0.049 54.914 54.840 0.041 0.000 0.862 142 L CB 1.534 43.596 42.059 0.004 0.000 1.221 142 L HN 0.684 nan 8.230 nan 0.000 0.430 143 S N 0.441 116.202 115.700 0.102 0.000 2.815 143 S HA 0.470 4.941 4.470 0.002 0.000 0.296 143 S C -1.384 173.263 174.600 0.078 0.000 1.224 143 S CA -0.646 57.678 58.200 0.206 0.000 0.938 143 S CB 1.265 64.662 63.200 0.329 0.000 1.285 143 S HN 0.572 nan 8.310 nan 0.000 0.549 144 H N 0.006 119.174 119.070 0.163 0.000 2.481 144 H HA 0.666 5.223 4.556 0.002 0.000 0.339 144 H C 0.433 175.859 175.328 0.163 0.000 1.131 144 H CA 0.633 56.602 56.048 -0.131 0.000 1.301 144 H CB 1.150 30.421 29.762 -0.819 0.000 1.476 144 H HN 0.866 nan 8.280 nan 0.000 0.529 145 G N 1.103 110.078 108.800 0.292 0.000 2.682 145 G HA2 0.502 4.463 3.960 0.002 0.000 0.290 145 G HA3 0.502 4.463 3.960 0.002 0.000 0.290 145 G C -1.229 173.817 174.900 0.243 0.000 1.425 145 G CA -0.657 44.639 45.100 0.327 0.000 0.807 145 G HN 0.542 nan 8.290 nan 0.000 0.482 146 E N -0.863 119.448 120.200 0.185 0.000 2.458 146 E HA 0.320 4.671 4.350 0.002 0.000 0.278 146 E C -1.196 175.442 176.600 0.063 0.000 1.004 146 E CA -1.042 55.428 56.400 0.116 0.000 0.823 146 E CB 2.151 31.928 29.700 0.129 0.000 1.396 146 E HN 0.449 nan 8.360 nan 0.000 0.463 147 E N 1.094 121.318 120.200 0.040 0.000 2.905 147 E HA -0.159 4.192 4.350 0.002 0.000 0.240 147 E C -0.672 175.934 176.600 0.009 0.000 0.990 147 E CA 1.034 57.446 56.400 0.020 0.000 0.954 147 E CB -0.629 29.079 29.700 0.012 0.000 0.908 147 E HN 0.600 nan 8.360 nan 0.000 0.532 148 N N 0.402 119.105 118.700 0.006 0.000 2.955 148 N HA -0.227 4.514 4.740 0.002 0.000 0.230 148 N C -0.721 174.782 175.510 -0.012 0.000 0.891 148 N CA 1.312 54.357 53.050 -0.009 0.000 1.002 148 N CB -1.344 37.133 38.487 -0.018 0.000 1.063 148 N HN 0.343 nan 8.380 nan 0.000 0.601 149 V N -2.775 117.138 119.914 -0.002 0.000 3.001 149 V HA 0.882 5.003 4.120 0.002 0.000 0.314 149 V C -0.122 175.990 176.094 0.029 0.000 1.099 149 V CA -1.166 61.124 62.300 -0.017 0.000 0.989 149 V CB 2.422 34.199 31.823 -0.076 0.000 1.040 149 V HN 0.077 nan 8.190 nan 0.000 0.434 150 I N 1.655 122.242 120.570 0.029 0.000 2.689 150 I HA 0.669 4.841 4.170 0.002 0.000 0.299 150 I C -1.236 174.949 176.117 0.114 0.000 1.059 150 I CA -0.867 60.510 61.300 0.128 0.000 1.055 150 I CB 2.084 40.161 38.000 0.129 0.000 1.243 150 I HN 0.702 nan 8.210 nan 0.000 0.425 151 Y N 4.414 124.816 120.300 0.169 0.000 2.310 151 Y HA 0.647 5.199 4.550 0.002 0.000 0.326 151 Y C 0.904 176.997 175.900 0.322 0.000 1.151 151 Y CA 0.359 58.602 58.100 0.238 0.000 1.195 151 Y CB 1.452 40.063 38.460 0.252 0.000 1.210 151 Y HN 0.682 nan 8.280 nan 0.000 0.483 152 G N 1.673 110.697 108.800 0.374 0.000 2.642 152 G HA2 0.281 4.243 3.960 0.002 0.000 0.291 152 G HA3 0.281 4.243 3.960 0.002 0.000 0.291 152 G C 0.253 175.359 174.900 0.344 0.000 1.345 152 G CA -0.795 44.456 45.100 0.252 0.000 1.043 152 G HN 0.718 nan 8.290 nan 0.000 0.528 153 K N -1.331 119.148 120.400 0.131 0.000 2.243 153 K HA 0.014 4.336 4.320 0.002 0.000 0.201 153 K C 1.120 177.853 176.600 0.222 0.000 1.051 153 K CA 1.617 57.969 56.287 0.109 0.000 0.970 153 K CB 0.079 32.537 32.500 -0.071 0.000 0.755 153 K HN 0.380 nan 8.250 nan 0.000 0.465 154 D N 0.139 120.635 120.400 0.161 0.000 2.354 154 D HA 0.132 4.773 4.640 0.002 0.000 0.209 154 D C 0.984 177.368 176.300 0.139 0.000 1.015 154 D CA 0.602 54.680 54.000 0.130 0.000 0.867 154 D CB 0.653 41.498 40.800 0.074 0.000 0.933 154 D HN 0.363 nan 8.370 nan 0.000 0.520 155 G N -0.879 108.023 108.800 0.170 0.000 2.552 155 G HA2 0.406 4.367 3.960 0.002 0.000 0.137 155 G HA3 0.406 4.367 3.960 0.002 0.000 0.137 155 G C -1.442 173.395 174.900 -0.106 0.000 1.135 155 G CA -0.143 44.999 45.100 0.070 0.000 1.047 155 G HN 0.667 nan 8.290 nan 0.000 0.501 156 V N -2.309 117.456 119.914 -0.250 0.000 3.040 156 V HA 0.964 5.085 4.120 0.002 0.000 0.312 156 V C -0.578 175.425 176.094 -0.152 0.000 1.115 156 V CA 0.269 62.355 62.300 -0.355 0.000 0.998 156 V CB 1.577 33.026 31.823 -0.624 0.000 1.042 156 V HN 1.675 nan 8.190 nan 0.000 0.433 157 T N 2.359 116.853 114.554 -0.100 0.000 2.956 157 T HA 0.663 5.014 4.350 0.002 0.000 0.312 157 T C -3.214 171.464 174.700 -0.037 0.000 1.151 157 T CA -1.459 60.614 62.100 -0.045 0.000 1.024 157 T CB 2.271 71.139 68.868 -0.000 0.000 1.140 157 T HN 0.768 nan 8.240 nan 0.000 0.473 158 P HA 0.298 nan 4.420 nan 0.000 0.267 158 P C 1.015 178.296 177.300 -0.033 0.000 1.209 158 P CA -0.129 62.948 63.100 -0.038 0.000 0.763 158 P CB 0.250 31.924 31.700 -0.045 0.000 0.816 159 I N 2.827 123.377 120.570 -0.034 0.000 2.264 159 I HA -0.307 3.865 4.170 0.002 0.000 0.248 159 I C 1.945 178.005 176.117 -0.095 0.000 1.111 159 I CA 1.661 62.933 61.300 -0.047 0.000 1.382 159 I CB -0.414 37.557 38.000 -0.048 0.000 1.060 159 I HN 0.434 nan 8.210 nan 0.000 0.418 160 K N 0.444 120.788 120.400 -0.094 0.000 2.211 160 K HA -0.186 4.136 4.320 0.002 0.000 0.204 160 K C 1.511 178.034 176.600 -0.129 0.000 1.047 160 K CA 1.315 57.532 56.287 -0.116 0.000 0.935 160 K CB -0.172 32.274 32.500 -0.089 0.000 0.728 160 K HN 0.387 nan 8.250 nan 0.000 0.452 161 D N 0.826 121.161 120.400 -0.107 0.000 2.194 161 D HA -0.064 4.577 4.640 0.002 0.000 0.204 161 D C 1.947 178.158 176.300 -0.149 0.000 0.964 161 D CA 0.815 54.729 54.000 -0.143 0.000 0.846 161 D CB 0.074 40.827 40.800 -0.079 0.000 0.962 161 D HN 0.154 nan 8.370 nan 0.000 0.490 162 L N 0.871 122.086 121.223 -0.014 0.000 2.109 162 L HA -0.111 4.231 4.340 0.002 0.000 0.207 162 L C 2.641 179.639 176.870 0.213 0.000 1.086 162 L CA 1.452 56.384 54.840 0.154 0.000 0.760 162 L CB -0.481 41.660 42.059 0.137 0.000 0.910 162 L HN 0.118 nan 8.230 nan 0.000 0.437 163 T N -3.654 110.870 114.554 -0.051 0.000 3.054 163 T HA 0.106 4.457 4.350 0.002 0.000 0.259 163 T C 1.934 176.665 174.700 0.051 0.000 1.092 163 T CA 0.537 62.551 62.100 -0.144 0.000 1.121 163 T CB -0.045 68.407 68.868 -0.694 0.000 0.912 163 T HN 0.220 nan 8.240 nan 0.000 0.489 164 A N 2.154 124.908 122.820 -0.110 0.000 1.948 164 A HA -0.216 4.106 4.320 0.002 0.000 0.220 164 A C 2.200 179.720 177.584 -0.108 0.000 1.177 164 A CA 1.655 53.609 52.037 -0.138 0.000 0.636 164 A CB -1.197 17.662 19.000 -0.236 0.000 0.815 164 A HN 0.696 nan 8.150 nan 0.000 0.449 165 H N -1.559 117.489 119.070 -0.036 0.000 2.460 165 H HA -0.162 4.395 4.556 0.002 0.000 0.297 165 H C 0.833 175.919 175.328 -0.404 0.000 1.103 165 H CA 1.482 57.371 56.048 -0.264 0.000 1.292 165 H CB -0.346 29.140 29.762 -0.461 0.000 1.376 165 H HN 0.645 nan 8.280 nan 0.000 0.531 166 F N 0.645 120.647 119.950 0.087 0.000 2.645 166 F HA 0.195 4.723 4.527 0.002 0.000 0.300 166 F C 1.149 176.967 175.800 0.031 0.000 1.115 166 F CA -0.295 57.728 58.000 0.038 0.000 1.355 166 F CB 0.058 39.103 39.000 0.075 0.000 1.026 166 F HN -0.207 nan 8.300 nan 0.000 0.536 167 R N -0.023 120.551 120.500 0.123 0.000 2.694 167 R HA 0.171 4.512 4.340 0.002 0.000 0.268 167 R C 1.782 178.121 176.300 0.065 0.000 1.061 167 R CA 0.394 56.543 56.100 0.082 0.000 1.133 167 R CB 0.236 30.555 30.300 0.032 0.000 1.020 167 R HN 0.333 nan 8.270 nan 0.000 0.475 168 G N 1.780 110.619 108.800 0.065 0.000 2.469 168 G HA2 -0.322 3.639 3.960 0.002 0.000 0.220 168 G HA3 -0.322 3.639 3.960 0.002 0.000 0.220 168 G C 0.868 175.791 174.900 0.038 0.000 1.136 168 G CA 1.159 46.293 45.100 0.056 0.000 0.759 168 G HN 0.842 nan 8.290 nan 0.000 0.562 169 D N -0.184 120.232 120.400 0.027 0.000 2.363 169 D HA -0.009 4.632 4.640 0.002 0.000 0.226 169 D C 1.852 178.156 176.300 0.006 0.000 1.020 169 D CA 0.258 54.267 54.000 0.016 0.000 0.892 169 D CB -0.177 40.629 40.800 0.010 0.000 0.900 169 D HN 0.409 nan 8.370 nan 0.000 0.531 170 R N -1.223 119.279 120.500 0.003 0.000 2.541 170 R HA 0.241 4.582 4.340 0.002 0.000 0.332 170 R C -0.254 176.024 176.300 -0.037 0.000 0.951 170 R CA -0.112 55.977 56.100 -0.018 0.000 1.136 170 R CB 0.860 31.143 30.300 -0.027 0.000 1.449 170 R HN 0.119 nan 8.270 nan 0.000 0.531 171 C N 2.060 121.354 119.300 -0.011 0.000 3.355 171 C HA 0.292 4.754 4.460 0.002 0.000 0.287 171 C C 1.044 176.059 174.990 0.041 0.000 1.036 171 C CA -0.725 58.290 59.018 -0.005 0.000 1.246 171 C CB 0.193 27.908 27.740 -0.041 0.000 1.754 171 C HN 0.236 nan 8.230 nan 0.000 0.592 172 K N 1.032 121.458 120.400 0.043 0.000 2.032 172 K HA -0.130 4.191 4.320 0.002 0.000 0.209 172 K C 2.053 178.701 176.600 0.081 0.000 1.048 172 K CA 2.246 58.567 56.287 0.057 0.000 0.927 172 K CB -0.817 31.712 32.500 0.048 0.000 0.712 172 K HN 0.907 nan 8.250 nan 0.000 0.441 173 T N -0.455 114.160 114.554 0.101 0.000 2.918 173 T HA -0.113 4.238 4.350 0.002 0.000 0.271 173 T C 1.728 176.512 174.700 0.139 0.000 1.104 173 T CA 0.987 63.172 62.100 0.141 0.000 1.114 173 T CB -0.149 68.833 68.868 0.189 0.000 0.855 173 T HN 0.129 nan 8.240 nan 0.000 0.518 174 L N -0.345 120.934 121.223 0.092 0.000 2.808 174 L HA 0.453 4.794 4.340 0.002 0.000 0.246 174 L C 0.329 177.233 176.870 0.057 0.000 1.153 174 L CA -0.630 54.233 54.840 0.038 0.000 0.956 174 L CB 0.348 42.393 42.059 -0.025 0.000 1.270 174 L HN 0.228 nan 8.230 nan 0.000 0.528 175 L N 1.453 122.722 121.223 0.077 0.000 2.559 175 L HA -0.031 4.310 4.340 0.002 0.000 0.274 175 L C 0.973 177.903 176.870 0.100 0.000 1.205 175 L CA 1.056 55.947 54.840 0.084 0.000 0.907 175 L CB -0.320 41.786 42.059 0.078 0.000 1.153 175 L HN 0.290 nan 8.230 nan 0.000 0.490 176 E N 1.128 121.399 120.200 0.118 0.000 3.628 176 E HA -0.242 4.109 4.350 0.002 0.000 0.309 176 E C -0.457 176.272 176.600 0.215 0.000 0.839 176 E CA 0.732 57.233 56.400 0.167 0.000 1.123 176 E CB -0.970 28.819 29.700 0.147 0.000 1.568 176 E HN 0.662 nan 8.360 nan 0.000 0.440 177 K N 0.918 121.383 120.400 0.108 0.000 2.316 177 K HA 0.401 4.722 4.320 0.002 0.000 0.251 177 K C -2.576 173.939 176.600 -0.141 0.000 0.934 177 K CA -2.070 54.208 56.287 -0.015 0.000 0.802 177 K CB 1.901 34.354 32.500 -0.078 0.000 1.171 177 K HN -0.168 nan 8.250 nan 0.000 0.426 178 P HA 0.038 nan 4.420 nan 0.000 0.268 178 P C -1.250 175.946 177.300 -0.173 0.000 1.204 178 P CA -0.051 62.803 63.100 -0.410 0.000 0.768 178 P CB 0.547 31.837 31.700 -0.683 0.000 0.842 179 K N 3.412 123.758 120.400 -0.090 0.000 2.425 179 K HA 0.458 4.779 4.320 0.002 0.000 0.259 179 K C -0.414 176.089 176.600 -0.162 0.000 0.978 179 K CA -0.508 55.738 56.287 -0.068 0.000 0.883 179 K CB 1.101 33.653 32.500 0.086 0.000 1.110 179 K HN 0.422 nan 8.250 nan 0.000 0.436 180 L N 3.873 124.873 121.223 -0.372 0.000 2.307 180 L HA 0.563 4.904 4.340 0.002 0.000 0.284 180 L C -0.768 175.684 176.870 -0.696 0.000 1.023 180 L CA -0.851 53.754 54.840 -0.392 0.000 0.810 180 L CB 0.549 42.498 42.059 -0.183 0.000 1.231 180 L HN 0.406 nan 8.230 nan 0.000 0.423 181 F N 2.528 122.316 119.950 -0.270 0.000 2.477 181 F HA 0.524 5.052 4.527 0.001 0.000 0.335 181 F C -0.467 175.164 175.800 -0.282 0.000 1.130 181 F CA -0.428 57.474 58.000 -0.162 0.000 0.948 181 F CB 1.519 40.459 39.000 -0.100 0.000 1.154 181 F HN 0.143 nan 8.300 nan 0.000 0.439 182 F N 4.348 124.310 119.950 0.019 0.000 2.426 182 F HA 0.626 5.154 4.527 0.002 0.000 0.348 182 F C -0.430 175.381 175.800 0.019 0.000 1.124 182 F CA -0.996 57.008 58.000 0.007 0.000 1.008 182 F CB 1.286 40.252 39.000 -0.057 0.000 1.139 182 F HN 0.161 nan 8.300 nan 0.000 0.452 183 I N 3.017 123.692 120.570 0.175 0.000 2.418 183 I HA 0.313 4.485 4.170 0.002 0.000 0.287 183 I C -0.679 175.498 176.117 0.100 0.000 1.008 183 I CA -0.704 60.671 61.300 0.126 0.000 1.104 183 I CB 1.781 39.839 38.000 0.098 0.000 1.264 183 I HN 0.405 nan 8.210 nan 0.000 0.438 184 Q N 6.563 126.414 119.800 0.084 0.000 2.462 184 Q HA 0.859 5.200 4.340 0.002 0.000 0.247 184 Q C -1.255 174.778 176.000 0.055 0.000 1.044 184 Q CA -0.331 55.509 55.803 0.061 0.000 0.803 184 Q CB 1.271 30.035 28.738 0.042 0.000 1.190 184 Q HN 0.795 nan 8.270 nan 0.000 0.507 185 A N 1.817 124.672 122.820 0.058 0.000 2.467 185 A HA 0.676 4.997 4.320 0.002 0.000 0.301 185 A C -0.990 176.633 177.584 0.065 0.000 1.126 185 A CA -0.649 51.427 52.037 0.066 0.000 0.632 185 A CB 0.468 19.529 19.000 0.102 0.000 1.331 185 A HN 0.652 nan 8.150 nan 0.000 0.482 186 C N -0.596 118.752 119.300 0.081 0.000 2.347 186 C HA 0.698 5.159 4.460 0.002 0.000 0.366 186 C C 1.454 176.485 174.990 0.069 0.000 1.241 186 C CA -0.320 58.738 59.018 0.067 0.000 2.360 186 C CB 0.635 28.415 27.740 0.066 0.000 2.290 186 C HN 0.830 nan 8.230 nan 0.000 0.587 187 R N 0.370 120.900 120.500 0.050 0.000 2.538 187 R HA 0.406 4.747 4.340 0.002 0.000 0.372 187 R C 0.363 176.683 176.300 0.033 0.000 0.950 187 R CA 0.297 56.422 56.100 0.042 0.000 1.168 187 R CB 0.792 31.110 30.300 0.031 0.000 1.542 187 R HN 0.966 nan 8.270 nan 0.000 0.536 188 G N -0.137 108.684 108.800 0.034 0.000 2.344 188 G HA2 -0.023 3.938 3.960 0.002 0.000 0.282 188 G HA3 -0.023 3.938 3.960 0.002 0.000 0.282 188 G C 0.091 175.002 174.900 0.019 0.000 1.281 188 G CA 0.064 45.179 45.100 0.024 0.000 0.877 188 G HN -0.060 nan 8.290 nan 0.000 0.494 189 T N -2.022 112.539 114.554 0.011 0.000 2.975 189 T HA 0.350 4.701 4.350 0.002 0.000 0.257 189 T C 0.486 175.189 174.700 0.005 0.000 1.003 189 T CA 0.503 62.607 62.100 0.006 0.000 0.932 189 T CB 0.231 69.099 68.868 0.000 0.000 1.087 189 T HN 0.520 nan 8.240 nan 0.000 0.512 190 E N 1.486 121.690 120.200 0.006 0.000 2.413 190 E HA 0.369 4.720 4.350 0.002 0.000 0.263 190 E C -0.934 175.670 176.600 0.006 0.000 1.015 190 E CA -0.244 56.159 56.400 0.005 0.000 0.916 190 E CB 0.580 30.284 29.700 0.006 0.000 0.947 190 E HN 0.202 nan 8.360 nan 0.000 0.440 191 L N 1.755 122.981 121.223 0.005 0.000 2.332 191 L HA 0.306 4.647 4.340 0.002 0.000 0.269 191 L C 0.067 176.941 176.870 0.006 0.000 1.016 191 L CA -0.321 54.522 54.840 0.006 0.000 0.809 191 L CB 1.187 43.249 42.059 0.004 0.000 1.280 191 L HN 0.427 nan 8.230 nan 0.000 0.447 192 D N -0.108 120.296 120.400 0.007 0.000 2.381 192 D HA 0.201 4.842 4.640 0.002 0.000 0.235 192 D C -0.412 175.891 176.300 0.006 0.000 1.068 192 D CA -0.191 53.813 54.000 0.007 0.000 0.832 192 D CB 1.586 42.391 40.800 0.008 0.000 1.101 192 D HN 0.558 nan 8.370 nan 0.000 0.515 193 D N 1.760 122.163 120.400 0.005 0.000 2.234 193 D HA 0.197 4.838 4.640 0.002 0.000 0.205 193 D C 1.294 177.596 176.300 0.004 0.000 0.962 193 D CA 0.602 54.604 54.000 0.004 0.000 0.855 193 D CB 0.200 41.002 40.800 0.003 0.000 0.951 193 D HN 0.648 nan 8.370 nan 0.000 0.500 194 G N -0.063 108.740 108.800 0.005 0.000 2.631 194 G HA2 0.064 4.025 3.960 0.002 0.000 0.504 194 G HA3 0.064 4.025 3.960 0.002 0.000 0.504 194 G C -1.238 173.665 174.900 0.004 0.000 1.306 194 G CA -0.454 44.649 45.100 0.005 0.000 0.897 194 G HN 0.345 nan 8.290 nan 0.000 0.520 195 I N -0.717 119.856 120.570 0.004 0.000 2.828 195 I HA 0.610 4.781 4.170 0.002 0.000 0.295 195 I C -0.189 175.930 176.117 0.004 0.000 1.459 195 I CA 1.131 62.434 61.300 0.004 0.000 1.015 195 I CB 2.022 40.024 38.000 0.004 0.000 1.345 195 I HN 2.556 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