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 2uum_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAVS VADSQGRFLS STEIQVAFGR FRQAKAGLEA AKALTSKADS DATA SEQUENCE LISGAAQAVY NKFPYTTQMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEINR TFELSPSWYI EALKYIKANH GLSGDAAVEA DATA SEQUENCE NSYLDYAINA LS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.246 176.300 -0.090 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.107 0.000 0.988 1 M CB 0.000 32.521 32.600 -0.132 0.000 1.302 2 K N 2.532 122.874 120.400 -0.096 0.000 2.244 2 K HA 0.526 4.846 4.320 -0.000 0.000 0.263 2 K C -1.221 175.327 176.600 -0.087 0.000 1.103 2 K CA 0.077 56.316 56.287 -0.080 0.000 0.966 2 K CB 0.684 33.142 32.500 -0.070 0.000 1.429 2 K HN 0.622 nan 8.250 nan 0.000 0.434 3 T N 1.148 115.655 114.554 -0.079 0.000 2.916 3 T HA 0.400 4.750 4.350 -0.000 0.000 0.305 3 T C -2.176 172.477 174.700 -0.079 0.000 1.119 3 T CA -2.030 60.023 62.100 -0.078 0.000 1.008 3 T CB 1.617 70.433 68.868 -0.086 0.000 1.129 3 T HN 0.152 nan 8.240 nan 0.000 0.480 4 P HA -0.098 nan 4.420 nan 0.000 0.215 4 P C 1.779 179.011 177.300 -0.114 0.000 1.163 4 P CA 1.231 64.271 63.100 -0.099 0.000 0.894 4 P CB -0.036 31.590 31.700 -0.123 0.000 0.791 5 L N -1.240 119.900 121.223 -0.139 0.000 2.017 5 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 5 L C 2.694 179.515 176.870 -0.081 0.000 1.073 5 L CA 2.400 57.166 54.840 -0.123 0.000 0.745 5 L CB -1.947 40.035 42.059 -0.128 0.000 0.894 5 L HN 0.165 nan 8.230 nan 0.000 0.432 6 T N -3.071 111.439 114.554 -0.074 0.000 2.904 6 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 6 T C 1.647 176.313 174.700 -0.057 0.000 1.059 6 T CA 0.882 62.946 62.100 -0.061 0.000 1.137 6 T CB -0.171 68.661 68.868 -0.061 0.000 0.879 6 T HN 0.300 nan 8.240 nan 0.000 0.467 7 E N 1.381 121.545 120.200 -0.060 0.000 2.077 7 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 7 E C 2.708 179.280 176.600 -0.047 0.000 0.989 7 E CA 1.139 57.509 56.400 -0.051 0.000 0.800 7 E CB -0.466 29.206 29.700 -0.048 0.000 0.746 7 E HN 0.705 nan 8.360 nan 0.000 0.452 8 A N 1.240 124.028 122.820 -0.054 0.000 1.884 8 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 8 A C 2.581 180.139 177.584 -0.044 0.000 1.197 8 A CA 1.879 53.886 52.037 -0.050 0.000 0.637 8 A CB -0.928 18.035 19.000 -0.061 0.000 0.827 8 A HN 0.138 nan 8.150 nan 0.000 0.450 9 V N -0.240 119.646 119.914 -0.047 0.000 2.295 9 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 9 V C 2.789 178.856 176.094 -0.046 0.000 1.049 9 V CA 2.310 64.582 62.300 -0.046 0.000 1.024 9 V CB -0.925 30.870 31.823 -0.046 0.000 0.648 9 V HN 0.575 nan 8.190 nan 0.000 0.447 10 S N 0.144 115.818 115.700 -0.044 0.000 2.359 10 S HA -0.188 4.282 4.470 -0.000 0.000 0.224 10 S C 2.026 176.605 174.600 -0.036 0.000 1.035 10 S CA 1.691 59.867 58.200 -0.040 0.000 1.018 10 S CB -0.325 62.851 63.200 -0.039 0.000 0.876 10 S HN 0.417 nan 8.310 nan 0.000 0.448 11 V N 2.174 122.069 119.914 -0.032 0.000 2.295 11 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 11 V C 2.669 178.747 176.094 -0.026 0.000 1.049 11 V CA 1.684 63.969 62.300 -0.026 0.000 1.024 11 V CB -1.458 30.352 31.823 -0.022 0.000 0.648 11 V HN 0.538 nan 8.190 nan 0.000 0.447 12 A N 0.370 123.172 122.820 -0.029 0.000 1.851 12 A HA -0.346 3.974 4.320 -0.000 0.000 0.216 12 A C 2.092 179.649 177.584 -0.046 0.000 1.195 12 A CA 2.416 54.435 52.037 -0.031 0.000 0.622 12 A CB -0.961 18.019 19.000 -0.033 0.000 0.831 12 A HN 0.556 nan 8.150 nan 0.000 0.444 13 D N -0.120 120.246 120.400 -0.057 0.000 2.116 13 D HA -0.178 4.462 4.640 -0.000 0.000 0.193 13 D C 2.330 178.601 176.300 -0.048 0.000 0.998 13 D CA 2.291 56.252 54.000 -0.064 0.000 0.836 13 D CB -0.189 40.574 40.800 -0.063 0.000 0.951 13 D HN 0.500 nan 8.370 nan 0.000 0.449 14 S N -0.913 114.765 115.700 -0.037 0.000 2.442 14 S HA -0.179 4.291 4.470 -0.000 0.000 0.236 14 S C 1.706 176.292 174.600 -0.023 0.000 1.007 14 S CA 0.921 59.105 58.200 -0.028 0.000 0.965 14 S CB -0.353 62.833 63.200 -0.023 0.000 0.773 14 S HN 0.392 nan 8.310 nan 0.000 0.504 15 Q N 0.259 120.045 119.800 -0.022 0.000 2.319 15 Q HA 0.353 4.693 4.340 -0.000 0.000 0.202 15 Q C 1.151 177.143 176.000 -0.013 0.000 0.896 15 Q CA 0.174 55.969 55.803 -0.013 0.000 0.942 15 Q CB 0.289 29.023 28.738 -0.006 0.000 1.083 15 Q HN 0.723 nan 8.270 nan 0.000 0.510 16 G N 1.938 110.721 108.800 -0.030 0.000 2.225 16 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.267 16 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.267 16 G C -0.207 174.674 174.900 -0.032 0.000 1.024 16 G CA 0.253 45.329 45.100 -0.040 0.000 0.784 16 G HN 0.195 nan 8.290 nan 0.000 0.507 17 R N -1.223 119.261 120.500 -0.028 0.000 2.514 17 R HA 0.587 4.927 4.340 -0.000 0.000 0.301 17 R C 0.191 176.491 176.300 0.000 0.000 0.962 17 R CA -0.914 55.205 56.100 0.031 0.000 0.882 17 R CB 0.864 31.191 30.300 0.044 0.000 1.143 17 R HN 0.088 nan 8.270 nan 0.000 0.452 18 F N 1.994 121.936 119.950 -0.012 0.000 2.589 18 F HA 0.006 4.533 4.527 -0.000 0.000 0.352 18 F C 1.003 176.793 175.800 -0.017 0.000 1.168 18 F CA 0.175 58.167 58.000 -0.014 0.000 1.353 18 F CB 0.360 39.353 39.000 -0.012 0.000 1.116 18 F HN 0.189 nan 8.300 nan 0.000 0.608 19 L N 2.306 123.628 121.223 0.164 0.000 2.461 19 L HA 0.184 4.524 4.340 -0.000 0.000 0.272 19 L C 0.474 177.392 176.870 0.079 0.000 1.197 19 L CA -0.033 54.855 54.840 0.080 0.000 0.836 19 L CB 0.310 42.395 42.059 0.043 0.000 1.105 19 L HN 0.788 nan 8.230 nan 0.000 0.477 20 S N -0.678 115.043 115.700 0.036 0.000 2.841 20 S HA 0.307 4.777 4.470 -0.000 0.000 0.318 20 S C 0.993 175.590 174.600 -0.004 0.000 1.127 20 S CA -0.096 58.117 58.200 0.021 0.000 0.883 20 S CB 1.208 64.423 63.200 0.024 0.000 1.271 20 S HN 0.674 nan 8.310 nan 0.000 0.567 21 S N 0.652 116.351 115.700 -0.002 0.000 2.389 21 S HA -0.214 4.256 4.470 -0.000 0.000 0.231 21 S C 1.693 176.286 174.600 -0.012 0.000 1.052 21 S CA 2.263 60.460 58.200 -0.004 0.000 1.053 21 S CB -1.939 61.271 63.200 0.018 0.000 0.886 21 S HN 0.778 nan 8.310 nan 0.000 0.456 22 T N 2.434 116.985 114.554 -0.005 0.000 2.643 22 T HA -0.087 4.263 4.350 -0.000 0.000 0.264 22 T C 1.778 176.462 174.700 -0.026 0.000 1.045 22 T CA 1.872 63.968 62.100 -0.005 0.000 1.155 22 T CB -0.615 68.252 68.868 -0.001 0.000 0.863 22 T HN 0.600 nan 8.240 nan 0.000 0.420 23 E N 0.896 121.075 120.200 -0.034 0.000 2.118 23 E HA -0.041 4.309 4.350 -0.000 0.000 0.195 23 E C 2.108 178.647 176.600 -0.101 0.000 0.992 23 E CA 0.780 57.147 56.400 -0.054 0.000 0.804 23 E CB -0.445 29.231 29.700 -0.040 0.000 0.741 23 E HN 0.498 nan 8.360 nan 0.000 0.458 24 I N 0.630 121.121 120.570 -0.132 0.000 2.286 24 I HA -0.315 3.855 4.170 -0.000 0.000 0.248 24 I C 2.245 178.124 176.117 -0.395 0.000 1.115 24 I CA 1.247 62.375 61.300 -0.286 0.000 1.392 24 I CB -0.333 37.495 38.000 -0.286 0.000 1.065 24 I HN 0.180 nan 8.210 nan 0.000 0.418 25 Q N 0.250 119.962 119.800 -0.147 0.000 2.084 25 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 25 Q C 2.434 178.451 176.000 0.027 0.000 0.978 25 Q CA 1.511 57.332 55.803 0.029 0.000 0.844 25 Q CB -0.118 28.672 28.738 0.086 0.000 0.898 25 Q HN 0.352 nan 8.270 nan 0.000 0.426 26 V N 1.149 121.044 119.914 -0.032 0.000 2.250 26 V HA -0.368 3.752 4.120 -0.000 0.000 0.250 26 V C 2.295 178.339 176.094 -0.084 0.000 1.060 26 V CA 2.065 64.337 62.300 -0.047 0.000 1.030 26 V CB -1.185 30.599 31.823 -0.065 0.000 0.643 26 V HN 0.465 nan 8.190 nan 0.000 0.445 27 A N -0.535 122.198 122.820 -0.145 0.000 1.908 27 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 27 A C 2.059 179.621 177.584 -0.037 0.000 1.181 27 A CA 2.025 53.931 52.037 -0.219 0.000 0.627 27 A CB -0.731 18.190 19.000 -0.131 0.000 0.818 27 A HN 0.434 nan 8.150 nan 0.000 0.445 28 F N 0.414 120.408 119.950 0.073 0.000 2.065 28 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 28 F C 2.717 178.553 175.800 0.061 0.000 1.112 28 F CA 0.727 58.800 58.000 0.122 0.000 1.212 28 F CB -1.426 37.623 39.000 0.082 0.000 0.975 28 F HN 0.267 nan 8.300 nan 0.000 0.476 29 G N -0.518 108.411 108.800 0.216 0.000 2.574 29 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.220 29 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.220 29 G C 1.785 176.704 174.900 0.032 0.000 1.173 29 G CA 1.525 46.679 45.100 0.090 0.000 0.772 29 G HN 0.298 nan 8.290 nan 0.000 0.585 30 R N -0.182 120.273 120.500 -0.075 0.000 2.066 30 R HA 0.033 4.373 4.340 -0.000 0.000 0.232 30 R C 2.323 178.553 176.300 -0.117 0.000 1.131 30 R CA 1.435 57.426 56.100 -0.181 0.000 0.955 30 R CB -0.824 29.233 30.300 -0.406 0.000 0.851 30 R HN 0.322 nan 8.270 nan 0.000 0.432 31 F N 1.347 121.347 119.950 0.084 0.000 2.171 31 F HA -0.043 4.484 4.527 -0.000 0.000 0.300 31 F C 2.547 178.389 175.800 0.069 0.000 1.090 31 F CA 1.468 59.518 58.000 0.083 0.000 1.293 31 F CB -0.663 38.406 39.000 0.114 0.000 1.013 31 F HN 0.099 nan 8.300 nan 0.000 0.486 32 R N 0.950 121.589 120.500 0.231 0.000 2.075 32 R HA -0.178 4.162 4.340 -0.000 0.000 0.232 32 R C 2.053 178.407 176.300 0.090 0.000 1.126 32 R CA 1.609 57.787 56.100 0.130 0.000 0.963 32 R CB -0.828 29.524 30.300 0.087 0.000 0.858 32 R HN 0.231 nan 8.270 nan 0.000 0.435 33 Q N 0.634 120.478 119.800 0.073 0.000 2.181 33 Q HA -0.031 4.309 4.340 -0.000 0.000 0.205 33 Q C 1.906 177.944 176.000 0.063 0.000 0.980 33 Q CA 2.152 57.986 55.803 0.050 0.000 0.862 33 Q CB -0.423 28.333 28.738 0.030 0.000 0.905 33 Q HN 0.458 nan 8.270 nan 0.000 0.429 34 A N 0.267 123.139 122.820 0.087 0.000 1.940 34 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 34 A C 2.289 179.925 177.584 0.088 0.000 1.176 34 A CA 2.513 54.609 52.037 0.099 0.000 0.631 34 A CB -1.185 17.909 19.000 0.157 0.000 0.814 34 A HN 0.477 nan 8.150 nan 0.000 0.446 35 K N -0.411 120.040 120.400 0.085 0.000 2.000 35 K HA -0.055 4.265 4.320 -0.000 0.000 0.218 35 K C 2.496 179.125 176.600 0.048 0.000 1.053 35 K CA 2.600 58.924 56.287 0.061 0.000 0.946 35 K CB -1.688 30.843 32.500 0.051 0.000 0.723 35 K HN 1.081 nan 8.250 nan 0.000 0.446 36 A N 0.803 123.648 122.820 0.042 0.000 1.869 36 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 36 A C 2.890 180.497 177.584 0.039 0.000 1.203 36 A CA 2.656 54.713 52.037 0.033 0.000 0.638 36 A CB -1.537 17.478 19.000 0.025 0.000 0.831 36 A HN 0.906 nan 8.150 nan 0.000 0.450 37 G N -0.429 108.402 108.800 0.051 0.000 2.529 37 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.219 37 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.219 37 G C 1.387 176.323 174.900 0.061 0.000 1.177 37 G CA 1.369 46.509 45.100 0.066 0.000 0.773 37 G HN 0.339 nan 8.290 nan 0.000 0.573 38 L N 1.165 122.423 121.223 0.059 0.000 2.017 38 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 38 L C 2.708 179.605 176.870 0.045 0.000 1.073 38 L CA 2.037 56.910 54.840 0.055 0.000 0.745 38 L CB -1.307 40.785 42.059 0.057 0.000 0.894 38 L HN 0.537 nan 8.230 nan 0.000 0.432 39 E N -0.081 120.142 120.200 0.039 0.000 2.085 39 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 39 E C 2.058 178.674 176.600 0.027 0.000 0.994 39 E CA 1.607 58.026 56.400 0.031 0.000 0.801 39 E CB 0.120 29.837 29.700 0.028 0.000 0.743 39 E HN 0.400 nan 8.360 nan 0.000 0.453 40 A N 1.454 124.288 122.820 0.024 0.000 1.902 40 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 40 A C 2.487 180.081 177.584 0.017 0.000 1.181 40 A CA 1.940 53.982 52.037 0.008 0.000 0.623 40 A CB -0.831 18.168 19.000 -0.001 0.000 0.818 40 A HN 0.444 nan 8.150 nan 0.000 0.443 41 A N -0.352 122.490 122.820 0.036 0.000 1.908 41 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 41 A C 2.118 179.726 177.584 0.040 0.000 1.181 41 A CA 2.157 54.220 52.037 0.044 0.000 0.627 41 A CB -0.468 18.568 19.000 0.061 0.000 0.818 41 A HN 0.535 nan 8.150 nan 0.000 0.445 42 K N -0.607 119.816 120.400 0.038 0.000 2.026 42 K HA -0.083 4.237 4.320 -0.000 0.000 0.208 42 K C 2.247 178.868 176.600 0.034 0.000 1.048 42 K CA 1.290 57.599 56.287 0.036 0.000 0.929 42 K CB -0.307 32.213 32.500 0.034 0.000 0.713 42 K HN 0.431 nan 8.250 nan 0.000 0.439 43 A N 0.733 123.571 122.820 0.030 0.000 1.898 43 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 43 A C 2.072 179.679 177.584 0.039 0.000 1.181 43 A CA 1.169 53.225 52.037 0.032 0.000 0.620 43 A CB -0.572 18.446 19.000 0.029 0.000 0.819 43 A HN 0.232 nan 8.150 nan 0.000 0.442 44 L N -0.723 120.520 121.223 0.033 0.000 2.046 44 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 44 L C 2.809 179.706 176.870 0.046 0.000 1.077 44 L CA 1.778 56.645 54.840 0.044 0.000 0.747 44 L CB -0.923 41.156 42.059 0.033 0.000 0.896 44 L HN 0.341 nan 8.230 nan 0.000 0.432 45 T N -0.896 113.681 114.554 0.039 0.000 2.720 45 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 45 T C 2.096 176.820 174.700 0.038 0.000 1.037 45 T CA 1.811 63.933 62.100 0.037 0.000 1.144 45 T CB -0.270 68.621 68.868 0.038 0.000 0.864 45 T HN 0.517 nan 8.240 nan 0.000 0.444 46 S N 1.072 116.795 115.700 0.038 0.000 2.423 46 S HA -0.012 4.458 4.470 -0.000 0.000 0.231 46 S C 1.676 176.300 174.600 0.040 0.000 1.014 46 S CA 0.782 59.003 58.200 0.036 0.000 0.965 46 S CB -0.270 62.949 63.200 0.033 0.000 0.785 46 S HN 0.449 nan 8.310 nan 0.000 0.495 47 K N 0.937 121.367 120.400 0.049 0.000 2.437 47 K HA 0.399 4.719 4.320 -0.000 0.000 0.198 47 K C 1.989 178.627 176.600 0.063 0.000 1.024 47 K CA 0.328 56.650 56.287 0.058 0.000 1.148 47 K CB -0.097 32.446 32.500 0.071 0.000 0.860 47 K HN 0.462 nan 8.250 nan 0.000 0.515 48 A N 2.326 125.178 122.820 0.053 0.000 1.870 48 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 48 A C 1.597 179.210 177.584 0.049 0.000 1.224 48 A CA 2.190 54.258 52.037 0.051 0.000 0.650 48 A CB -0.480 18.543 19.000 0.039 0.000 0.836 48 A HN 0.230 nan 8.150 nan 0.000 0.454 49 D N -0.813 119.610 120.400 0.039 0.000 2.123 49 D HA -0.120 4.520 4.640 -0.000 0.000 0.196 49 D C 2.342 178.662 176.300 0.033 0.000 0.992 49 D CA 1.697 55.715 54.000 0.029 0.000 0.833 49 D CB -0.481 40.333 40.800 0.023 0.000 0.954 49 D HN 0.481 nan 8.370 nan 0.000 0.455 50 S N -0.086 115.642 115.700 0.047 0.000 2.355 50 S HA -0.081 4.389 4.470 -0.000 0.000 0.222 50 S C 2.211 176.868 174.600 0.095 0.000 1.031 50 S CA 0.549 58.785 58.200 0.060 0.000 0.993 50 S CB -0.366 62.873 63.200 0.065 0.000 0.859 50 S HN 0.175 nan 8.310 nan 0.000 0.453 51 L N 0.852 122.149 121.223 0.124 0.000 2.042 51 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 51 L C 2.477 179.421 176.870 0.122 0.000 1.076 51 L CA 1.487 56.447 54.840 0.199 0.000 0.749 51 L CB -0.559 41.607 42.059 0.178 0.000 0.893 51 L HN 0.391 nan 8.230 nan 0.000 0.432 52 I N -0.940 119.662 120.570 0.052 0.000 2.163 52 I HA -0.264 3.906 4.170 -0.000 0.000 0.240 52 I C 2.612 178.678 176.117 -0.085 0.000 1.081 52 I CA 1.376 62.672 61.300 -0.006 0.000 1.353 52 I CB -0.315 37.687 38.000 0.003 0.000 1.054 52 I HN 0.206 nan 8.210 nan 0.000 0.407 53 S N 1.050 116.710 115.700 -0.067 0.000 2.353 53 S HA -0.149 4.321 4.470 -0.000 0.000 0.222 53 S C 2.214 176.686 174.600 -0.212 0.000 1.035 53 S CA 1.310 59.449 58.200 -0.101 0.000 1.025 53 S CB -1.261 61.910 63.200 -0.049 0.000 0.902 53 S HN 0.605 nan 8.310 nan 0.000 0.440 54 G N 1.904 110.574 108.800 -0.218 0.000 2.529 54 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.219 54 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.219 54 G C 1.606 175.799 174.900 -1.178 0.000 1.177 54 G CA 1.269 46.068 45.100 -0.501 0.000 0.773 54 G HN 0.642 nan 8.290 nan 0.000 0.573 55 A N 1.248 123.474 122.820 -0.991 0.000 1.858 55 A HA 0.218 4.538 4.320 -0.000 0.000 0.216 55 A C 2.906 180.140 177.584 -0.584 0.000 1.190 55 A CA 2.672 54.232 52.037 -0.794 0.000 0.617 55 A CB -1.119 17.730 19.000 -0.250 0.000 0.827 55 A HN 1.048 nan 8.150 nan 0.000 0.443 56 A N -1.197 121.325 122.820 -0.497 0.000 1.903 56 A HA -0.317 4.003 4.320 -0.000 0.000 0.219 56 A C 2.159 179.169 177.584 -0.957 0.000 1.191 56 A CA 2.514 54.129 52.037 -0.703 0.000 0.638 56 A CB -0.626 18.092 19.000 -0.470 0.000 0.823 56 A HN 0.534 nan 8.150 nan 0.000 0.451 57 Q N -0.517 118.957 119.800 -0.542 0.000 2.084 57 Q HA -0.009 4.331 4.340 -0.000 0.000 0.202 57 Q C 2.157 177.977 176.000 -0.301 0.000 0.978 57 Q CA 2.043 57.664 55.803 -0.303 0.000 0.844 57 Q CB -0.726 27.903 28.738 -0.181 0.000 0.898 57 Q HN 0.596 nan 8.270 nan 0.000 0.426 58 A N -0.664 121.917 122.820 -0.398 0.000 1.883 58 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 58 A C 2.266 179.728 177.584 -0.203 0.000 1.186 58 A CA 1.851 53.733 52.037 -0.258 0.000 0.624 58 A CB -0.924 17.921 19.000 -0.260 0.000 0.822 58 A HN 0.258 nan 8.150 nan 0.000 0.444 59 V N -1.097 118.642 119.914 -0.291 0.000 2.261 59 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 59 V C 2.429 178.465 176.094 -0.097 0.000 1.047 59 V CA 2.005 64.212 62.300 -0.156 0.000 1.015 59 V CB -1.283 30.371 31.823 -0.281 0.000 0.642 59 V HN 0.643 nan 8.190 nan 0.000 0.446 60 Y N 1.052 121.261 120.300 -0.151 0.000 2.256 60 Y HA -0.168 4.381 4.550 -0.000 0.000 0.288 60 Y C 2.519 178.332 175.900 -0.144 0.000 1.155 60 Y CA 0.877 58.869 58.100 -0.180 0.000 1.203 60 Y CB -1.178 37.174 38.460 -0.179 0.000 0.980 60 Y HN 0.331 nan 8.280 nan 0.000 0.530 61 N N 0.305 119.005 118.700 0.001 0.000 2.135 61 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 61 N C 1.921 177.366 175.510 -0.108 0.000 1.027 61 N CA 1.308 54.330 53.050 -0.047 0.000 0.849 61 N CB -0.333 38.120 38.487 -0.056 0.000 1.002 61 N HN 0.310 nan 8.380 nan 0.000 0.425 62 K N -0.105 120.172 120.400 -0.205 0.000 2.097 62 K HA 0.004 4.324 4.320 -0.000 0.000 0.205 62 K C -0.306 175.979 176.600 -0.524 0.000 1.050 62 K CA 1.012 57.035 56.287 -0.440 0.000 0.938 62 K CB 0.044 32.121 32.500 -0.705 0.000 0.718 62 K HN 0.005 nan 8.250 nan 0.000 0.442 63 F N 0.171 120.083 119.950 -0.063 0.000 2.531 63 F HA 0.348 4.875 4.527 -0.000 0.000 0.333 63 F C -2.166 173.431 175.800 -0.339 0.000 1.292 63 F CA -2.536 55.367 58.000 -0.161 0.000 1.184 63 F CB 1.607 40.398 39.000 -0.349 0.000 1.426 63 F HN -0.038 nan 8.300 nan 0.000 0.559 64 P HA -0.205 nan 4.420 nan 0.000 0.218 64 P C 1.665 178.895 177.300 -0.116 0.000 1.149 64 P CA 1.353 64.420 63.100 -0.056 0.000 0.817 64 P CB -0.223 31.480 31.700 0.005 0.000 0.785 65 Y N -0.193 120.095 120.300 -0.021 0.000 2.298 65 Y HA -0.226 4.324 4.550 -0.000 0.000 0.287 65 Y C 1.895 177.652 175.900 -0.239 0.000 1.164 65 Y CA 1.593 59.623 58.100 -0.115 0.000 1.229 65 Y CB -2.576 35.834 38.460 -0.083 0.000 0.977 65 Y HN -0.022 nan 8.280 nan 0.000 0.538 66 T N -2.622 111.486 114.554 -0.742 0.000 3.035 66 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 66 T C 1.404 175.872 174.700 -0.387 0.000 1.109 66 T CA 1.127 62.863 62.100 -0.607 0.000 1.119 66 T CB -0.897 67.477 68.868 -0.823 0.000 0.900 66 T HN 0.618 nan 8.240 nan 0.000 0.503 67 T N -0.634 113.703 114.554 -0.362 0.000 3.163 67 T HA 0.279 4.629 4.350 -0.000 0.000 0.252 67 T C 1.157 175.711 174.700 -0.243 0.000 1.056 67 T CA -0.024 61.855 62.100 -0.369 0.000 0.947 67 T CB -0.168 68.450 68.868 -0.418 0.000 1.016 67 T HN 0.674 nan 8.240 nan 0.000 0.554 68 Q N -0.551 119.121 119.800 -0.212 0.000 1.977 68 Q HA 0.427 4.767 4.340 -0.000 0.000 0.214 68 Q C 0.296 176.207 176.000 -0.147 0.000 0.740 68 Q CA -0.388 55.325 55.803 -0.150 0.000 0.893 68 Q CB -0.017 28.655 28.738 -0.110 0.000 1.203 68 Q HN 0.341 nan 8.270 nan 0.000 0.436 69 M N 2.423 121.867 119.600 -0.260 0.000 2.228 69 M HA 0.169 4.649 4.480 -0.000 0.000 0.351 69 M C -0.069 176.177 176.300 -0.090 0.000 1.233 69 M CA -0.042 55.093 55.300 -0.275 0.000 1.129 69 M CB 0.757 32.959 32.600 -0.664 0.000 1.604 69 M HN 0.126 nan 8.290 nan 0.000 0.457 70 Q N 1.701 121.506 119.800 0.008 0.000 2.432 70 Q HA 0.471 4.811 4.340 -0.000 0.000 0.264 70 Q C 0.328 176.457 176.000 0.216 0.000 1.035 70 Q CA 0.413 56.267 55.803 0.085 0.000 0.908 70 Q CB 0.777 29.550 28.738 0.059 0.000 1.280 70 Q HN 0.959 nan 8.270 nan 0.000 0.455 71 G N 1.969 110.886 108.800 0.196 0.000 2.528 71 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.681 71 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.681 71 G C -2.361 172.647 174.900 0.181 0.000 1.340 71 G CA -0.610 44.617 45.100 0.211 0.000 0.855 71 G HN 0.382 nan 8.290 nan 0.000 0.649 72 P HA -0.027 nan 4.420 nan 0.000 0.226 72 P C 1.268 178.603 177.300 0.059 0.000 1.153 72 P CA 1.187 64.339 63.100 0.087 0.000 0.777 72 P CB 0.028 31.787 31.700 0.098 0.000 0.794 73 N N -1.402 117.279 118.700 -0.030 0.000 2.398 73 N HA -0.065 4.675 4.740 -0.000 0.000 0.188 73 N C 0.016 175.404 175.510 -0.203 0.000 1.122 73 N CA 0.148 53.137 53.050 -0.102 0.000 0.866 73 N CB -0.506 37.890 38.487 -0.151 0.000 0.970 73 N HN 0.156 nan 8.380 nan 0.000 0.462 74 Y N -0.085 120.267 120.300 0.086 0.000 2.631 74 Y HA 0.656 5.206 4.550 -0.000 0.000 0.328 74 Y C 0.487 176.319 175.900 -0.112 0.000 1.118 74 Y CA -1.469 56.598 58.100 -0.055 0.000 1.206 74 Y CB 1.182 39.619 38.460 -0.038 0.000 1.337 74 Y HN 0.019 nan 8.280 nan 0.000 0.515 75 A N -0.012 122.793 122.820 -0.024 0.000 3.106 75 A HA 0.607 4.927 4.320 -0.000 0.000 0.306 75 A C 0.971 178.422 177.584 -0.221 0.000 1.192 75 A CA 0.280 52.228 52.037 -0.149 0.000 0.994 75 A CB -1.040 17.821 19.000 -0.231 0.000 1.107 75 A HN 0.775 nan 8.150 nan 0.000 0.585 76 A N 0.142 122.893 122.820 -0.114 0.000 2.072 76 A HA 0.262 4.582 4.320 -0.000 0.000 0.216 76 A C 0.846 178.368 177.584 -0.102 0.000 1.156 76 A CA 1.061 53.024 52.037 -0.123 0.000 0.701 76 A CB -0.106 18.852 19.000 -0.070 0.000 0.816 76 A HN 0.620 nan 8.150 nan 0.000 0.458 77 D N -2.913 117.442 120.400 -0.074 0.000 2.449 77 D HA 0.364 5.004 4.640 -0.000 0.000 0.250 77 D C 0.697 176.955 176.300 -0.069 0.000 1.050 77 D CA -0.699 53.265 54.000 -0.061 0.000 1.024 77 D CB 0.368 41.151 40.800 -0.028 0.000 1.218 77 D HN -0.131 nan 8.370 nan 0.000 0.566 78 Q N -0.008 119.760 119.800 -0.053 0.000 2.045 78 Q HA -0.197 4.143 4.340 -0.000 0.000 0.206 78 Q C 2.044 178.024 176.000 -0.034 0.000 0.991 78 Q CA 2.021 57.797 55.803 -0.045 0.000 0.851 78 Q CB -0.253 28.465 28.738 -0.032 0.000 0.911 78 Q HN 0.575 nan 8.270 nan 0.000 0.418 79 R N -0.974 119.513 120.500 -0.022 0.000 2.133 79 R HA -0.204 4.136 4.340 -0.000 0.000 0.245 79 R C 2.044 178.336 176.300 -0.014 0.000 1.137 79 R CA 1.932 58.024 56.100 -0.013 0.000 0.947 79 R CB -0.923 29.376 30.300 -0.002 0.000 0.865 79 R HN 0.466 nan 8.270 nan 0.000 0.437 80 G N 0.535 109.325 108.800 -0.017 0.000 2.394 80 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.215 80 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.215 80 G C 1.314 176.203 174.900 -0.017 0.000 1.165 80 G CA 0.546 45.638 45.100 -0.013 0.000 0.784 80 G HN 0.324 nan 8.290 nan 0.000 0.535 81 K N 0.367 120.741 120.400 -0.044 0.000 2.103 81 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 81 K C 2.056 178.667 176.600 0.019 0.000 1.048 81 K CA 1.373 57.652 56.287 -0.013 0.000 0.930 81 K CB -0.100 32.353 32.500 -0.077 0.000 0.716 81 K HN 0.158 nan 8.250 nan 0.000 0.444 82 D N 0.752 121.146 120.400 -0.009 0.000 2.097 82 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 82 D C 1.861 178.142 176.300 -0.032 0.000 0.984 82 D CA 0.960 54.950 54.000 -0.018 0.000 0.826 82 D CB 0.011 40.798 40.800 -0.022 0.000 0.973 82 D HN 0.011 nan 8.370 nan 0.000 0.460 83 K N 0.623 121.007 120.400 -0.026 0.000 2.020 83 K HA -0.143 4.177 4.320 -0.000 0.000 0.212 83 K C 2.366 178.953 176.600 -0.023 0.000 1.050 83 K CA 0.605 56.871 56.287 -0.035 0.000 0.929 83 K CB -1.184 31.307 32.500 -0.015 0.000 0.714 83 K HN 0.227 nan 8.250 nan 0.000 0.443 84 C N 0.985 120.292 119.300 0.012 0.000 2.413 84 C HA -0.098 4.362 4.460 -0.000 0.000 0.276 84 C C 2.878 177.858 174.990 -0.017 0.000 1.236 84 C CA 1.247 60.274 59.018 0.016 0.000 1.735 84 C CB -1.017 26.750 27.740 0.045 0.000 2.031 84 C HN 0.552 nan 8.230 nan 0.000 0.474 85 A N 0.111 122.918 122.820 -0.022 0.000 1.930 85 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 85 A C 2.352 179.881 177.584 -0.092 0.000 1.175 85 A CA 1.676 53.684 52.037 -0.049 0.000 0.627 85 A CB -0.802 18.179 19.000 -0.031 0.000 0.815 85 A HN 0.735 nan 8.150 nan 0.000 0.443 86 R N -0.189 120.224 120.500 -0.145 0.000 2.096 86 R HA -0.227 4.113 4.340 -0.000 0.000 0.240 86 R C 1.407 177.394 176.300 -0.521 0.000 1.139 86 R CA 2.240 58.139 56.100 -0.335 0.000 0.952 86 R CB -0.440 29.654 30.300 -0.343 0.000 0.854 86 R HN 0.463 nan 8.270 nan 0.000 0.436 87 D N 0.185 120.441 120.400 -0.239 0.000 2.117 87 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 87 D C 1.928 178.383 176.300 0.257 0.000 0.982 87 D CA 1.187 55.191 54.000 0.007 0.000 0.828 87 D CB -0.165 40.841 40.800 0.344 0.000 0.967 87 D HN 0.335 nan 8.370 nan 0.000 0.464 88 I N 0.849 121.532 120.570 0.189 0.000 2.286 88 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 88 I C 2.487 178.719 176.117 0.192 0.000 1.115 88 I CA 1.242 62.670 61.300 0.214 0.000 1.392 88 I CB -0.504 37.530 38.000 0.057 0.000 1.065 88 I HN 0.030 nan 8.210 nan 0.000 0.418 89 G N 0.413 109.252 108.800 0.065 0.000 2.459 89 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 89 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 89 G C 1.467 176.471 174.900 0.173 0.000 1.183 89 G CA 0.689 45.827 45.100 0.063 0.000 0.776 89 G HN 0.193 nan 8.290 nan 0.000 0.552 90 Y N 0.230 120.557 120.300 0.044 0.000 2.081 90 Y HA -0.168 4.382 4.550 -0.000 0.000 0.280 90 Y C 2.695 178.562 175.900 -0.055 0.000 1.163 90 Y CA 0.685 58.762 58.100 -0.037 0.000 1.135 90 Y CB -1.447 36.977 38.460 -0.062 0.000 0.970 90 Y HN 0.284 nan 8.280 nan 0.000 0.498 91 Y N -0.827 119.586 120.300 0.188 0.000 2.069 91 Y HA -0.289 4.261 4.550 -0.000 0.000 0.278 91 Y C 2.566 178.509 175.900 0.073 0.000 1.175 91 Y CA 1.680 59.853 58.100 0.121 0.000 1.134 91 Y CB -0.973 37.572 38.460 0.142 0.000 0.965 91 Y HN 0.098 nan 8.280 nan 0.000 0.498 92 L N 0.360 121.719 121.223 0.227 0.000 2.017 92 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 92 L C 2.535 179.404 176.870 -0.001 0.000 1.073 92 L CA 1.823 56.737 54.840 0.123 0.000 0.745 92 L CB -0.709 41.416 42.059 0.110 0.000 0.894 92 L HN 0.120 nan 8.230 nan 0.000 0.432 93 R N -1.249 119.210 120.500 -0.067 0.000 2.083 93 R HA -0.195 4.145 4.340 -0.000 0.000 0.237 93 R C 2.169 178.144 176.300 -0.541 0.000 1.137 93 R CA 1.987 57.905 56.100 -0.304 0.000 0.951 93 R CB -0.173 29.951 30.300 -0.293 0.000 0.851 93 R HN 0.292 nan 8.270 nan 0.000 0.434 94 M N 0.118 119.522 119.600 -0.327 0.000 2.108 94 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 94 M C 2.300 178.539 176.300 -0.103 0.000 1.066 94 M CA 1.308 56.502 55.300 -0.177 0.000 1.107 94 M CB -0.785 31.781 32.600 -0.057 0.000 1.356 94 M HN 0.103 nan 8.290 nan 0.000 0.406 95 V N 0.657 120.547 119.914 -0.040 0.000 2.407 95 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 95 V C 2.742 178.812 176.094 -0.039 0.000 1.055 95 V CA 2.176 64.477 62.300 0.002 0.000 1.049 95 V CB -1.549 30.348 31.823 0.122 0.000 0.662 95 V HN 0.646 nan 8.190 nan 0.000 0.455 96 T N -2.016 112.505 114.554 -0.056 0.000 2.737 96 T HA -0.241 4.109 4.350 -0.000 0.000 0.265 96 T C 1.907 176.651 174.700 0.074 0.000 1.038 96 T CA 1.543 63.640 62.100 -0.005 0.000 1.144 96 T CB -0.566 68.295 68.868 -0.012 0.000 0.866 96 T HN 0.350 nan 8.240 nan 0.000 0.434 97 Y N 1.519 121.791 120.300 -0.047 0.000 2.114 97 Y HA -0.120 4.430 4.550 -0.000 0.000 0.282 97 Y C 3.307 179.114 175.900 -0.155 0.000 1.165 97 Y CA -0.110 57.954 58.100 -0.061 0.000 1.148 97 Y CB -1.614 36.838 38.460 -0.013 0.000 0.972 97 Y HN 0.370 nan 8.280 nan 0.000 0.504 98 C N -0.163 119.047 119.300 -0.151 0.000 2.413 98 C HA -0.205 4.255 4.460 -0.000 0.000 0.276 98 C C 2.935 177.674 174.990 -0.417 0.000 1.236 98 C CA 0.877 59.555 59.018 -0.567 0.000 1.735 98 C CB -1.556 25.367 27.740 -1.362 0.000 2.031 98 C HN 0.492 nan 8.230 nan 0.000 0.474 99 L N 0.577 121.690 121.223 -0.184 0.000 2.013 99 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 99 L C 2.583 179.488 176.870 0.059 0.000 1.073 99 L CA 1.456 56.355 54.840 0.099 0.000 0.753 99 L CB -0.652 41.481 42.059 0.124 0.000 0.890 99 L HN 0.344 nan 8.230 nan 0.000 0.432 100 I N 0.047 120.641 120.570 0.040 0.000 2.179 100 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 100 I C 2.684 178.811 176.117 0.016 0.000 1.088 100 I CA 1.732 63.059 61.300 0.044 0.000 1.357 100 I CB -1.122 36.913 38.000 0.059 0.000 1.051 100 I HN 0.238 nan 8.210 nan 0.000 0.409 101 A N 0.019 122.827 122.820 -0.020 0.000 2.067 101 A HA 0.226 4.546 4.320 -0.000 0.000 0.217 101 A C 1.882 179.443 177.584 -0.039 0.000 1.156 101 A CA 1.050 53.060 52.037 -0.044 0.000 0.683 101 A CB -0.591 18.362 19.000 -0.078 0.000 0.808 101 A HN 0.611 nan 8.150 nan 0.000 0.455 102 G N -2.283 106.515 108.800 -0.003 0.000 2.160 102 G HA2 0.266 4.226 3.960 -0.000 0.000 0.244 102 G HA3 0.266 4.226 3.960 -0.000 0.000 0.244 102 G C 0.554 175.495 174.900 0.070 0.000 1.022 102 G CA 0.385 45.517 45.100 0.053 0.000 0.741 102 G HN 1.898 nan 8.290 nan 0.000 0.508 103 G N -2.457 106.357 108.800 0.024 0.000 2.523 103 G HA2 0.681 4.641 3.960 -0.000 0.000 0.291 103 G HA3 0.681 4.641 3.960 -0.000 0.000 0.291 103 G C 0.644 175.458 174.900 -0.142 0.000 1.450 103 G CA 0.817 45.928 45.100 0.019 0.000 0.790 103 G HN 1.291 nan 8.290 nan 0.000 0.496 104 T N -1.794 112.676 114.554 -0.139 0.000 3.051 104 T HA 0.105 4.455 4.350 -0.000 0.000 0.269 104 T C 2.432 177.014 174.700 -0.198 0.000 1.127 104 T CA 1.829 63.763 62.100 -0.278 0.000 1.107 104 T CB -0.296 68.218 68.868 -0.591 0.000 0.898 104 T HN 1.316 nan 8.240 nan 0.000 0.517 105 G N 3.077 111.773 108.800 -0.173 0.000 2.681 105 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 105 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 105 G C -0.512 174.240 174.900 -0.246 0.000 1.210 105 G CA 1.177 46.171 45.100 -0.176 0.000 0.783 105 G HN 0.473 nan 8.290 nan 0.000 0.609 106 P HA -0.092 nan 4.420 nan 0.000 0.216 106 P C 2.063 179.231 177.300 -0.220 0.000 1.150 106 P CA 1.298 64.215 63.100 -0.305 0.000 0.837 106 P CB -0.130 31.569 31.700 -0.000 0.000 0.786 107 M N -0.850 118.694 119.600 -0.094 0.000 2.200 107 M HA -0.140 4.340 4.480 -0.000 0.000 0.265 107 M C 1.258 177.547 176.300 -0.018 0.000 1.066 107 M CA 1.809 57.100 55.300 -0.015 0.000 1.127 107 M CB -0.407 32.223 32.600 0.050 0.000 1.379 107 M HN -0.182 nan 8.290 nan 0.000 0.420 108 D N 0.287 120.672 120.400 -0.024 0.000 2.104 108 D HA -0.225 4.415 4.640 -0.000 0.000 0.194 108 D C 1.762 178.011 176.300 -0.085 0.000 0.994 108 D CA 1.621 55.621 54.000 0.001 0.000 0.830 108 D CB -0.220 40.578 40.800 -0.002 0.000 0.959 108 D HN 0.558 nan 8.370 nan 0.000 0.452 109 E N -1.089 118.972 120.200 -0.231 0.000 2.086 109 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 109 E C 1.618 178.123 176.600 -0.158 0.000 0.975 109 E CA 0.510 56.742 56.400 -0.281 0.000 0.813 109 E CB 0.101 29.489 29.700 -0.521 0.000 0.768 109 E HN 0.223 nan 8.360 nan 0.000 0.457 110 Y N -0.416 119.856 120.300 -0.047 0.000 2.448 110 Y HA 0.138 4.688 4.550 -0.000 0.000 0.289 110 Y C 1.843 177.675 175.900 -0.114 0.000 1.114 110 Y CA 0.431 58.486 58.100 -0.076 0.000 1.235 110 Y CB -0.001 38.422 38.460 -0.061 0.000 1.045 110 Y HN 0.122 nan 8.280 nan 0.000 0.554 111 L N -2.047 119.184 121.223 0.015 0.000 2.641 111 L HA 0.135 4.475 4.340 -0.000 0.000 0.207 111 L C 1.767 178.586 176.870 -0.085 0.000 1.049 111 L CA 0.336 55.120 54.840 -0.095 0.000 0.866 111 L CB -0.057 41.869 42.059 -0.222 0.000 1.264 111 L HN -0.151 nan 8.230 nan 0.000 0.483 112 I N 1.607 122.149 120.570 -0.046 0.000 2.202 112 I HA -0.073 4.097 4.170 -0.000 0.000 0.242 112 I C 1.471 177.574 176.117 -0.024 0.000 1.091 112 I CA 0.933 62.217 61.300 -0.027 0.000 1.368 112 I CB -1.317 36.690 38.000 0.012 0.000 1.058 112 I HN 0.248 nan 8.210 nan 0.000 0.410 113 A N 0.977 123.786 122.820 -0.017 0.000 2.473 113 A HA 0.400 4.720 4.320 -0.000 0.000 0.282 113 A C 1.324 178.903 177.584 -0.009 0.000 1.163 113 A CA 0.808 52.837 52.037 -0.013 0.000 0.827 113 A CB -0.773 18.219 19.000 -0.013 0.000 1.098 113 A HN 0.785 nan 8.150 nan 0.000 0.515 114 G N 2.081 110.876 108.800 -0.007 0.000 2.179 114 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.220 114 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.220 114 G C 0.834 175.737 174.900 0.004 0.000 0.990 114 G CA 0.383 45.484 45.100 0.002 0.000 0.646 114 G HN 0.912 nan 8.290 nan 0.000 0.517 115 I N 1.881 122.444 120.570 -0.012 0.000 2.208 115 I HA -0.029 4.141 4.170 -0.000 0.000 0.245 115 I C 2.171 178.283 176.117 -0.008 0.000 1.097 115 I CA 2.478 63.766 61.300 -0.020 0.000 1.363 115 I CB -0.163 37.814 38.000 -0.039 0.000 1.051 115 I HN 0.234 nan 8.210 nan 0.000 0.413 116 D N 0.198 120.592 120.400 -0.010 0.000 2.149 116 D HA -0.201 4.439 4.640 -0.000 0.000 0.198 116 D C 2.138 178.440 176.300 0.002 0.000 0.990 116 D CA 1.259 55.253 54.000 -0.010 0.000 0.839 116 D CB -0.145 40.646 40.800 -0.015 0.000 0.948 116 D HN 0.434 nan 8.370 nan 0.000 0.460 117 E N 0.042 120.250 120.200 0.012 0.000 2.106 117 E HA -0.052 4.298 4.350 -0.000 0.000 0.192 117 E C 2.235 178.871 176.600 0.060 0.000 0.984 117 E CA 0.310 56.723 56.400 0.022 0.000 0.806 117 E CB -0.041 29.671 29.700 0.020 0.000 0.750 117 E HN 0.287 nan 8.360 nan 0.000 0.458 118 I N 1.203 121.831 120.570 0.096 0.000 2.113 118 I HA -0.299 3.871 4.170 -0.000 0.000 0.238 118 I C 1.808 178.055 176.117 0.217 0.000 1.070 118 I CA 0.972 62.396 61.300 0.206 0.000 1.332 118 I CB -0.289 37.801 38.000 0.151 0.000 1.044 118 I HN 0.113 nan 8.210 nan 0.000 0.402 119 N N 0.487 119.247 118.700 0.100 0.000 2.149 119 N HA -0.203 4.537 4.740 -0.000 0.000 0.188 119 N C 1.888 177.420 175.510 0.035 0.000 1.019 119 N CA 1.070 54.159 53.050 0.065 0.000 0.857 119 N CB -0.471 38.013 38.487 -0.005 0.000 0.997 119 N HN 0.314 nan 8.380 nan 0.000 0.426 120 R N 0.643 121.151 120.500 0.013 0.000 2.070 120 R HA -0.055 4.285 4.340 -0.000 0.000 0.232 120 R C 1.783 178.065 176.300 -0.031 0.000 1.138 120 R CA 1.624 57.713 56.100 -0.018 0.000 0.936 120 R CB -0.616 29.670 30.300 -0.024 0.000 0.839 120 R HN 0.138 nan 8.270 nan 0.000 0.429 121 T N 0.457 114.987 114.554 -0.041 0.000 2.665 121 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 121 T C 1.176 175.683 174.700 -0.322 0.000 1.035 121 T CA 1.651 63.638 62.100 -0.189 0.000 1.151 121 T CB -0.218 68.501 68.868 -0.249 0.000 0.862 121 T HN 0.205 nan 8.240 nan 0.000 0.438 122 F N 0.692 120.637 119.950 -0.008 0.000 2.693 122 F HA 0.317 4.844 4.527 -0.000 0.000 0.303 122 F C 1.003 176.790 175.800 -0.023 0.000 1.097 122 F CA -0.328 57.671 58.000 -0.002 0.000 1.330 122 F CB -0.229 38.785 39.000 0.023 0.000 1.067 122 F HN 0.093 nan 8.300 nan 0.000 0.565 123 E N 1.029 121.272 120.200 0.072 0.000 2.389 123 E HA -0.223 4.127 4.350 -0.000 0.000 0.243 123 E C -0.614 175.957 176.600 -0.049 0.000 1.154 123 E CA -0.039 56.356 56.400 -0.009 0.000 0.723 123 E CB -1.413 28.273 29.700 -0.024 0.000 1.261 123 E HN 0.364 nan 8.360 nan 0.000 0.390 124 L N 0.194 121.405 121.223 -0.021 0.000 2.334 124 L HA 0.359 4.699 4.340 -0.000 0.000 0.277 124 L C 0.727 177.311 176.870 -0.477 0.000 1.075 124 L CA -0.448 54.307 54.840 -0.142 0.000 0.804 124 L CB 1.609 43.787 42.059 0.199 0.000 1.174 124 L HN -0.015 nan 8.230 nan 0.000 0.438 125 S N 2.215 117.154 115.700 -1.269 0.000 2.457 125 S HA 0.377 4.847 4.470 -0.000 0.000 0.289 125 S C -1.781 172.436 174.600 -0.639 0.000 1.163 125 S CA -1.451 56.078 58.200 -1.117 0.000 1.078 125 S CB 1.396 63.530 63.200 -1.776 0.000 0.987 125 S HN 0.361 nan 8.310 nan 0.000 0.482 126 P HA -0.055 nan 4.420 nan 0.000 0.218 126 P C 1.436 178.721 177.300 -0.025 0.000 1.148 126 P CA 0.919 63.997 63.100 -0.036 0.000 0.822 126 P CB 0.072 31.743 31.700 -0.048 0.000 0.784 127 S N -1.435 114.168 115.700 -0.162 0.000 2.374 127 S HA -0.196 4.274 4.470 -0.000 0.000 0.227 127 S C 1.546 176.187 174.600 0.069 0.000 1.037 127 S CA 1.198 59.384 58.200 -0.023 0.000 1.024 127 S CB -1.006 62.165 63.200 -0.048 0.000 0.861 127 S HN 0.232 nan 8.310 nan 0.000 0.456 128 W N 0.790 121.910 121.300 -0.300 0.000 2.354 128 W HA -0.035 4.625 4.660 -0.000 0.000 0.315 128 W C 2.114 178.486 176.519 -0.245 0.000 1.206 128 W CA 0.237 57.352 57.345 -0.385 0.000 1.290 128 W CB -1.753 27.358 29.460 -0.583 0.000 1.152 128 W HN 0.393 nan 8.180 nan 0.000 0.489 129 Y N 0.134 120.490 120.300 0.093 0.000 2.224 129 Y HA -0.184 4.366 4.550 -0.000 0.000 0.289 129 Y C 2.534 178.370 175.900 -0.105 0.000 1.146 129 Y CA 1.410 59.452 58.100 -0.096 0.000 1.182 129 Y CB -1.231 37.093 38.460 -0.226 0.000 0.983 129 Y HN -0.156 nan 8.280 nan 0.000 0.524 130 I N -0.215 120.432 120.570 0.129 0.000 2.208 130 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 130 I C 2.461 178.645 176.117 0.112 0.000 1.097 130 I CA 1.704 63.063 61.300 0.098 0.000 1.363 130 I CB -0.294 37.773 38.000 0.112 0.000 1.051 130 I HN 0.182 nan 8.210 nan 0.000 0.413 131 E N 1.332 121.636 120.200 0.174 0.000 2.058 131 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 131 E C 2.135 178.791 176.600 0.094 0.000 0.997 131 E CA 1.793 58.285 56.400 0.153 0.000 0.801 131 E CB -0.262 29.578 29.700 0.232 0.000 0.746 131 E HN 0.419 nan 8.360 nan 0.000 0.450 132 A N 0.490 123.332 122.820 0.036 0.000 1.892 132 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 132 A C 2.367 180.000 177.584 0.083 0.000 1.188 132 A CA 1.895 53.933 52.037 0.001 0.000 0.631 132 A CB -0.965 17.993 19.000 -0.070 0.000 0.822 132 A HN 0.347 nan 8.150 nan 0.000 0.447 133 L N -1.077 120.174 121.223 0.047 0.000 2.046 133 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 133 L C 2.593 179.528 176.870 0.107 0.000 1.077 133 L CA 1.820 56.707 54.840 0.077 0.000 0.747 133 L CB -0.466 41.618 42.059 0.043 0.000 0.896 133 L HN 0.336 nan 8.230 nan 0.000 0.432 134 K N -0.785 119.674 120.400 0.098 0.000 2.063 134 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 134 K C 2.145 178.787 176.600 0.069 0.000 1.048 134 K CA 1.729 58.063 56.287 0.078 0.000 0.928 134 K CB -0.328 32.215 32.500 0.071 0.000 0.713 134 K HN 0.185 nan 8.250 nan 0.000 0.442 135 Y N 1.516 121.810 120.300 -0.009 0.000 2.145 135 Y HA -0.207 4.343 4.550 -0.000 0.000 0.286 135 Y C 1.803 177.693 175.900 -0.017 0.000 1.145 135 Y CA 1.447 59.532 58.100 -0.025 0.000 1.148 135 Y CB -0.112 38.326 38.460 -0.037 0.000 0.981 135 Y HN -0.052 nan 8.280 nan 0.000 0.507 136 I N 0.216 120.898 120.570 0.186 0.000 2.208 136 I HA -0.342 3.828 4.170 -0.000 0.000 0.245 136 I C 2.385 178.507 176.117 0.008 0.000 1.097 136 I CA 1.615 62.993 61.300 0.130 0.000 1.363 136 I CB -0.449 37.679 38.000 0.214 0.000 1.051 136 I HN 0.195 nan 8.210 nan 0.000 0.413 137 K N 0.883 121.293 120.400 0.015 0.000 2.032 137 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 137 K C 2.227 178.606 176.600 -0.368 0.000 1.048 137 K CA 1.748 57.996 56.287 -0.065 0.000 0.927 137 K CB -0.298 32.206 32.500 0.006 0.000 0.712 137 K HN 0.332 nan 8.250 nan 0.000 0.441 138 A N 1.220 123.855 122.820 -0.310 0.000 2.015 138 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 138 A C 1.412 178.732 177.584 -0.439 0.000 1.163 138 A CA 1.351 53.183 52.037 -0.342 0.000 0.646 138 A CB -0.101 18.729 19.000 -0.284 0.000 0.806 138 A HN 0.283 nan 8.150 nan 0.000 0.448 139 N N -1.198 117.183 118.700 -0.531 0.000 2.171 139 N HA 0.027 4.767 4.740 -0.000 0.000 0.212 139 N C 0.814 176.184 175.510 -0.234 0.000 1.184 139 N CA 0.658 53.446 53.050 -0.436 0.000 0.888 139 N CB 0.112 38.197 38.487 -0.671 0.000 1.038 139 N HN 0.836 nan 8.380 nan 0.000 0.517 140 H N -0.350 118.668 119.070 -0.087 0.000 2.495 140 H HA 0.204 4.760 4.556 -0.000 0.000 0.287 140 H C 1.450 176.768 175.328 -0.016 0.000 1.033 140 H CA 0.868 56.903 56.048 -0.023 0.000 1.307 140 H CB -0.543 29.223 29.762 0.008 0.000 1.401 140 H HN 0.070 nan 8.280 nan 0.000 0.555 141 G N 0.569 109.402 108.800 0.054 0.000 2.225 141 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.267 141 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.267 141 G C -0.000 175.014 174.900 0.190 0.000 1.024 141 G CA 0.567 45.721 45.100 0.089 0.000 0.784 141 G HN 0.463 nan 8.290 nan 0.000 0.507 142 L N 0.070 121.533 121.223 0.401 0.000 2.468 142 L HA 0.699 5.039 4.340 -0.000 0.000 0.254 142 L C 1.066 178.023 176.870 0.144 0.000 1.171 142 L CA 0.043 54.988 54.840 0.174 0.000 0.809 142 L CB 1.358 43.410 42.059 -0.011 0.000 1.155 142 L HN 0.488 nan 8.230 nan 0.000 0.473 143 S N -0.941 114.803 115.700 0.073 0.000 2.685 143 S HA 0.871 5.341 4.470 -0.000 0.000 0.282 143 S C -0.051 174.568 174.600 0.033 0.000 1.159 143 S CA -0.225 58.008 58.200 0.054 0.000 0.833 143 S CB 1.476 64.698 63.200 0.038 0.000 1.151 143 S HN 1.219 nan 8.310 nan 0.000 0.485 144 G N 1.334 110.149 108.800 0.025 0.000 2.564 144 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.273 144 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.273 144 G C 0.083 174.989 174.900 0.010 0.000 1.242 144 G CA 0.756 45.865 45.100 0.015 0.000 0.951 144 G HN 0.776 nan 8.290 nan 0.000 0.564 145 D N 0.492 120.895 120.400 0.005 0.000 2.178 145 D HA 0.134 4.774 4.640 -0.000 0.000 0.202 145 D C 2.803 179.098 176.300 -0.008 0.000 0.974 145 D CA 1.966 55.964 54.000 -0.002 0.000 0.841 145 D CB -0.741 40.060 40.800 0.002 0.000 0.953 145 D HN 0.797 nan 8.370 nan 0.000 0.478 146 A N 1.265 124.083 122.820 -0.004 0.000 1.892 146 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 146 A C 2.343 179.896 177.584 -0.053 0.000 1.188 146 A CA 2.511 54.537 52.037 -0.018 0.000 0.631 146 A CB -0.812 18.181 19.000 -0.012 0.000 0.822 146 A HN 0.248 nan 8.150 nan 0.000 0.447 147 A N -0.695 122.108 122.820 -0.029 0.000 1.902 147 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 147 A C 2.245 179.823 177.584 -0.009 0.000 1.181 147 A CA 1.910 53.942 52.037 -0.009 0.000 0.623 147 A CB -0.956 18.110 19.000 0.112 0.000 0.818 147 A HN 0.461 nan 8.150 nan 0.000 0.443 148 V N -0.168 119.738 119.914 -0.014 0.000 2.307 148 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 148 V C 2.481 178.524 176.094 -0.084 0.000 1.045 148 V CA 2.188 64.471 62.300 -0.029 0.000 1.024 148 V CB -0.740 31.067 31.823 -0.027 0.000 0.651 148 V HN 0.695 nan 8.190 nan 0.000 0.449 149 E N 0.027 120.165 120.200 -0.104 0.000 2.106 149 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 149 E C 2.283 178.733 176.600 -0.251 0.000 0.984 149 E CA 1.147 57.422 56.400 -0.208 0.000 0.806 149 E CB -0.118 29.518 29.700 -0.107 0.000 0.750 149 E HN 0.567 nan 8.360 nan 0.000 0.458 150 A N 1.459 124.225 122.820 -0.090 0.000 1.873 150 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 150 A C 1.886 179.477 177.584 0.013 0.000 1.186 150 A CA 1.495 53.528 52.037 -0.007 0.000 0.616 150 A CB -0.552 18.355 19.000 -0.156 0.000 0.823 150 A HN 0.218 nan 8.150 nan 0.000 0.442 151 N N 0.569 119.271 118.700 0.004 0.000 2.166 151 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 151 N C 2.090 177.608 175.510 0.013 0.000 1.019 151 N CA 1.771 54.861 53.050 0.066 0.000 0.856 151 N CB -0.554 37.983 38.487 0.084 0.000 0.993 151 N HN 0.648 nan 8.380 nan 0.000 0.426 152 S N 0.232 115.862 115.700 -0.117 0.000 2.370 152 S HA -0.188 4.282 4.470 -0.000 0.000 0.226 152 S C 1.886 176.433 174.600 -0.089 0.000 1.033 152 S CA 0.950 59.050 58.200 -0.166 0.000 1.011 152 S CB -0.661 62.343 63.200 -0.327 0.000 0.852 152 S HN 0.310 nan 8.310 nan 0.000 0.457 153 Y N 1.856 122.205 120.300 0.081 0.000 2.242 153 Y HA 0.183 4.733 4.550 -0.000 0.000 0.291 153 Y C 2.372 178.394 175.900 0.203 0.000 1.137 153 Y CA 0.431 58.606 58.100 0.124 0.000 1.181 153 Y CB -0.849 37.653 38.460 0.071 0.000 0.989 153 Y HN 0.219 nan 8.280 nan 0.000 0.527 154 L N -0.407 120.988 121.223 0.287 0.000 2.056 154 L HA -0.203 4.137 4.340 -0.000 0.000 0.207 154 L C 1.960 178.951 176.870 0.202 0.000 1.078 154 L CA 1.385 56.369 54.840 0.240 0.000 0.749 154 L CB -0.467 41.711 42.059 0.198 0.000 0.901 154 L HN 0.147 nan 8.230 nan 0.000 0.433 155 D N -0.986 119.516 120.400 0.169 0.000 2.144 155 D HA -0.216 4.424 4.640 -0.000 0.000 0.200 155 D C 1.909 178.309 176.300 0.167 0.000 0.978 155 D CA 1.109 55.191 54.000 0.136 0.000 0.833 155 D CB -0.158 40.701 40.800 0.097 0.000 0.961 155 D HN 0.276 nan 8.370 nan 0.000 0.470 156 Y N 2.057 122.415 120.300 0.096 0.000 2.081 156 Y HA -0.295 4.255 4.550 -0.000 0.000 0.280 156 Y C 2.369 178.343 175.900 0.125 0.000 1.163 156 Y CA 2.053 60.219 58.100 0.109 0.000 1.135 156 Y CB -0.528 38.022 38.460 0.149 0.000 0.970 156 Y HN -0.040 nan 8.280 nan 0.000 0.498 157 A N 0.374 123.329 122.820 0.225 0.000 1.892 157 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 157 A C 2.309 179.937 177.584 0.073 0.000 1.188 157 A CA 2.338 54.480 52.037 0.174 0.000 0.631 157 A CB -1.323 17.882 19.000 0.341 0.000 0.822 157 A HN 0.603 nan 8.150 nan 0.000 0.447 158 I N -0.044 120.574 120.570 0.079 0.000 2.127 158 I HA -0.325 3.845 4.170 -0.000 0.000 0.241 158 I C 2.325 178.445 176.117 0.005 0.000 1.075 158 I CA 1.533 62.861 61.300 0.046 0.000 1.334 158 I CB -0.576 37.460 38.000 0.060 0.000 1.040 158 I HN 0.333 nan 8.210 nan 0.000 0.405 159 N N 1.051 119.740 118.700 -0.019 0.000 2.094 159 N HA -0.190 4.550 4.740 -0.000 0.000 0.191 159 N C 1.870 177.320 175.510 -0.100 0.000 1.023 159 N CA 1.778 54.795 53.050 -0.054 0.000 0.857 159 N CB -0.387 38.062 38.487 -0.063 0.000 1.013 159 N HN 0.408 nan 8.380 nan 0.000 0.426 160 A N 0.423 123.135 122.820 -0.180 0.000 2.076 160 A HA -0.053 4.267 4.320 -0.000 0.000 0.220 160 A C 1.949 179.490 177.584 -0.072 0.000 1.160 160 A CA 0.962 52.897 52.037 -0.171 0.000 0.653 160 A CB -0.332 18.526 19.000 -0.236 0.000 0.801 160 A HN 0.275 nan 8.150 nan 0.000 0.455 161 L N -0.210 120.992 121.223 -0.035 0.000 2.769 161 L HA 0.188 4.528 4.340 -0.000 0.000 0.240 161 L C 0.470 177.335 176.870 -0.010 0.000 1.163 161 L CA 0.196 55.029 54.840 -0.011 0.000 0.962 161 L CB 0.134 42.202 42.059 0.016 0.000 1.258 161 L HN 0.463 nan 8.230 nan 0.000 0.513 162 S N 0.000 115.691 115.700 -0.015 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 162 S CB 0.000 63.206 63.200 0.010 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517