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 2c2j_1_A DATA FIRST_RESID 42 DATA SEQUENCE TEDLKKSVQA LQNTLTELQA LQLQTKQAHW NVSGTLWYTL HELLQDHYEG DATA SEQUENCE ISKFADDVAE RQLSVGASSD GRAITIVAAS RLPEIPGGFL DDAQVIQFFT DATA SEQUENCE YQYETVGQRI HQRVGDVEKV DPTTANLLQE VEHIIEKYQW QMRAFLQNTP DATA SEQUENCE TDPNTGFDIN NGKPVP 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 42 T HA 0.000 nan 4.350 nan 0.000 0.228 42 T C 0.000 174.700 174.700 -0.000 0.000 1.109 42 T CA 0.000 62.100 62.100 0.000 0.000 1.349 42 T CB 0.000 68.868 68.868 0.001 0.000 0.612 43 E N 2.059 122.259 120.200 -0.001 0.000 2.299 43 E HA 0.111 4.461 4.350 0.001 0.000 0.193 43 E C 1.073 177.672 176.600 -0.002 0.000 0.998 43 E CA 1.225 57.624 56.400 -0.001 0.000 0.851 43 E CB -0.108 29.591 29.700 -0.001 0.000 0.795 43 E HN 0.680 nan 8.360 nan 0.000 0.492 44 D N -0.442 119.957 120.400 -0.002 0.000 2.149 44 D HA -0.049 4.592 4.640 0.001 0.000 0.206 44 D C 1.816 178.114 176.300 -0.003 0.000 0.967 44 D CA 0.551 54.549 54.000 -0.004 0.000 0.848 44 D CB -0.118 40.679 40.800 -0.004 0.000 0.998 44 D HN 0.095 nan 8.370 nan 0.000 0.474 45 L N 1.040 122.261 121.223 -0.002 0.000 2.043 45 L HA -0.238 4.103 4.340 0.001 0.000 0.212 45 L C 2.147 179.016 176.870 -0.000 0.000 1.075 45 L CA 1.534 56.373 54.840 -0.001 0.000 0.752 45 L CB -0.118 41.941 42.059 -0.000 0.000 0.891 45 L HN -0.063 nan 8.230 nan 0.000 0.432 46 K N -0.183 120.217 120.400 0.000 0.000 2.063 46 K HA -0.267 4.053 4.320 0.001 0.000 0.208 46 K C 2.184 178.784 176.600 0.000 0.000 1.048 46 K CA 1.820 58.107 56.287 0.001 0.000 0.928 46 K CB -0.048 32.453 32.500 0.001 0.000 0.713 46 K HN 0.298 nan 8.250 nan 0.000 0.442 47 K N -0.059 120.340 120.400 -0.001 0.000 2.032 47 K HA -0.103 4.218 4.320 0.001 0.000 0.209 47 K C 2.291 178.888 176.600 -0.004 0.000 1.048 47 K CA 1.760 58.045 56.287 -0.003 0.000 0.927 47 K CB -0.087 32.410 32.500 -0.005 0.000 0.712 47 K HN 0.049 nan 8.250 nan 0.000 0.441 48 S N 0.295 115.992 115.700 -0.004 0.000 2.368 48 S HA -0.095 4.375 4.470 0.001 0.000 0.224 48 S C 1.997 176.596 174.600 -0.001 0.000 1.029 48 S CA 0.988 59.185 58.200 -0.005 0.000 0.988 48 S CB -0.058 63.139 63.200 -0.005 0.000 0.838 48 S HN 0.048 nan 8.310 nan 0.000 0.462 49 V N 1.979 121.894 119.914 0.001 0.000 2.343 49 V HA -0.217 3.903 4.120 0.001 0.000 0.247 49 V C 2.556 178.653 176.094 0.005 0.000 1.051 49 V CA 2.050 64.352 62.300 0.004 0.000 1.036 49 V CB -0.685 31.140 31.823 0.005 0.000 0.654 49 V HN 0.544 nan 8.190 nan 0.000 0.451 50 Q N 0.121 119.923 119.800 0.004 0.000 2.046 50 Q HA -0.202 4.139 4.340 0.001 0.000 0.200 50 Q C 2.258 178.260 176.000 0.004 0.000 0.975 50 Q CA 2.056 57.862 55.803 0.005 0.000 0.836 50 Q CB -0.292 28.448 28.738 0.004 0.000 0.896 50 Q HN 0.590 nan 8.270 nan 0.000 0.428 51 A N 0.920 123.740 122.820 0.000 0.000 1.902 51 A HA -0.150 4.170 4.320 0.001 0.000 0.217 51 A C 2.098 179.682 177.584 -0.001 0.000 1.181 51 A CA 1.301 53.336 52.037 -0.003 0.000 0.623 51 A CB -0.710 18.284 19.000 -0.010 0.000 0.818 51 A HN 0.453 nan 8.150 nan 0.000 0.443 52 L N -1.225 119.999 121.223 0.002 0.000 2.027 52 L HA -0.209 4.132 4.340 0.001 0.000 0.206 52 L C 2.874 179.752 176.870 0.014 0.000 1.074 52 L CA 1.695 56.539 54.840 0.007 0.000 0.745 52 L CB -0.442 41.622 42.059 0.009 0.000 0.898 52 L HN 0.478 nan 8.230 nan 0.000 0.433 53 Q N 0.393 120.201 119.800 0.014 0.000 2.084 53 Q HA -0.202 4.138 4.340 0.001 0.000 0.202 53 Q C 1.942 177.955 176.000 0.021 0.000 0.978 53 Q CA 1.831 57.644 55.803 0.018 0.000 0.844 53 Q CB -0.150 28.598 28.738 0.016 0.000 0.898 53 Q HN 0.353 nan 8.270 nan 0.000 0.426 54 N N -0.916 117.795 118.700 0.017 0.000 2.188 54 N HA -0.088 4.653 4.740 0.001 0.000 0.184 54 N C 1.579 177.102 175.510 0.022 0.000 1.018 54 N CA 1.747 54.808 53.050 0.019 0.000 0.858 54 N CB -0.534 37.961 38.487 0.014 0.000 0.989 54 N HN 0.315 nan 8.380 nan 0.000 0.426 55 T N 1.711 116.275 114.554 0.016 0.000 2.777 55 T HA -0.089 4.262 4.350 0.001 0.000 0.266 55 T C 1.971 176.690 174.700 0.032 0.000 1.040 55 T CA 0.553 62.663 62.100 0.017 0.000 1.141 55 T CB -0.372 68.497 68.868 0.002 0.000 0.868 55 T HN 0.086 nan 8.240 nan 0.000 0.444 56 L N 1.379 122.622 121.223 0.034 0.000 1.989 56 L HA -0.132 4.208 4.340 0.001 0.000 0.211 56 L C 2.490 179.390 176.870 0.050 0.000 1.071 56 L CA 1.998 56.863 54.840 0.042 0.000 0.749 56 L CB -1.400 40.681 42.059 0.036 0.000 0.890 56 L HN 0.187 nan 8.230 nan 0.000 0.431 57 T N -0.513 114.068 114.554 0.046 0.000 2.699 57 T HA -0.231 4.119 4.350 0.001 0.000 0.268 57 T C 1.713 176.453 174.700 0.067 0.000 1.036 57 T CA 1.888 64.020 62.100 0.053 0.000 1.147 57 T CB -0.317 68.579 68.868 0.046 0.000 0.862 57 T HN 0.479 nan 8.240 nan 0.000 0.446 58 E N 0.529 120.767 120.200 0.063 0.000 2.110 58 E HA -0.050 4.300 4.350 0.001 0.000 0.193 58 E C 2.190 178.853 176.600 0.105 0.000 0.988 58 E CA 0.821 57.267 56.400 0.077 0.000 0.804 58 E CB -0.259 29.477 29.700 0.060 0.000 0.745 58 E HN 0.421 nan 8.360 nan 0.000 0.458 59 L N 0.638 121.917 121.223 0.093 0.000 2.072 59 L HA -0.197 4.144 4.340 0.001 0.000 0.205 59 L C 2.516 179.453 176.870 0.112 0.000 1.079 59 L CA 1.085 55.991 54.840 0.111 0.000 0.752 59 L CB -0.291 41.822 42.059 0.090 0.000 0.906 59 L HN 0.140 nan 8.230 nan 0.000 0.436 60 Q N -0.269 119.587 119.800 0.093 0.000 2.124 60 Q HA -0.189 4.151 4.340 0.001 0.000 0.202 60 Q C 2.444 178.521 176.000 0.129 0.000 0.977 60 Q CA 1.507 57.367 55.803 0.095 0.000 0.850 60 Q CB -0.230 28.555 28.738 0.079 0.000 0.901 60 Q HN 0.566 nan 8.270 nan 0.000 0.429 61 A N 1.074 123.974 122.820 0.134 0.000 1.877 61 A HA -0.169 4.152 4.320 0.001 0.000 0.216 61 A C 2.084 179.802 177.584 0.223 0.000 1.186 61 A CA 1.112 53.245 52.037 0.161 0.000 0.620 61 A CB -0.749 18.336 19.000 0.141 0.000 0.822 61 A HN 0.285 nan 8.150 nan 0.000 0.443 62 L N -0.898 120.472 121.223 0.244 0.000 2.079 62 L HA -0.276 4.064 4.340 0.001 0.000 0.210 62 L C 2.920 179.986 176.870 0.327 0.000 1.081 62 L CA 1.627 56.672 54.840 0.342 0.000 0.752 62 L CB -0.615 41.665 42.059 0.368 0.000 0.896 62 L HN 0.523 nan 8.230 nan 0.000 0.433 63 Q N -0.059 119.880 119.800 0.231 0.000 2.045 63 Q HA -0.255 4.086 4.340 0.001 0.000 0.206 63 Q C 2.377 178.614 176.000 0.395 0.000 0.991 63 Q CA 1.786 57.724 55.803 0.225 0.000 0.851 63 Q CB -0.224 28.575 28.738 0.101 0.000 0.911 63 Q HN 0.505 nan 8.270 nan 0.000 0.418 64 L N 0.072 121.472 121.223 0.296 0.000 2.093 64 L HA -0.231 4.110 4.340 0.001 0.000 0.208 64 L C 2.458 179.481 176.870 0.256 0.000 1.085 64 L CA 1.206 56.202 54.840 0.261 0.000 0.755 64 L CB -0.293 41.880 42.059 0.191 0.000 0.904 64 L HN 0.275 nan 8.230 nan 0.000 0.435 65 Q N -0.565 119.417 119.800 0.302 0.000 2.079 65 Q HA -0.172 4.168 4.340 0.001 0.000 0.200 65 Q C 2.322 178.597 176.000 0.458 0.000 0.974 65 Q CA 2.145 58.163 55.803 0.358 0.000 0.840 65 Q CB -0.284 28.732 28.738 0.464 0.000 0.898 65 Q HN 0.634 nan 8.270 nan 0.000 0.430 66 T N -0.417 114.377 114.554 0.401 0.000 2.720 66 T HA -0.194 4.156 4.350 0.001 0.000 0.268 66 T C 1.798 176.531 174.700 0.055 0.000 1.037 66 T CA 1.461 63.628 62.100 0.111 0.000 1.144 66 T CB -0.153 68.749 68.868 0.058 0.000 0.864 66 T HN -0.003 nan 8.240 nan 0.000 0.444 67 K N 1.317 121.764 120.400 0.078 0.000 2.057 67 K HA -0.066 4.254 4.320 0.001 0.000 0.206 67 K C 2.549 179.183 176.600 0.057 0.000 1.050 67 K CA 1.623 57.832 56.287 -0.131 0.000 0.935 67 K CB -0.643 31.743 32.500 -0.190 0.000 0.715 67 K HN 0.449 nan 8.250 nan 0.000 0.439 68 Q N 0.088 119.989 119.800 0.168 0.000 2.061 68 Q HA -0.081 4.260 4.340 0.001 0.000 0.204 68 Q C 1.837 177.942 176.000 0.175 0.000 0.984 68 Q CA 2.335 58.257 55.803 0.198 0.000 0.846 68 Q CB -0.640 28.176 28.738 0.131 0.000 0.902 68 Q HN 0.337 nan 8.270 nan 0.000 0.421 69 A N -0.453 122.464 122.820 0.162 0.000 1.902 69 A HA -0.246 4.074 4.320 0.001 0.000 0.217 69 A C 1.993 179.656 177.584 0.131 0.000 1.181 69 A CA 1.883 54.019 52.037 0.164 0.000 0.623 69 A CB -1.231 17.942 19.000 0.289 0.000 0.818 69 A HN 0.754 nan 8.150 nan 0.000 0.443 70 H N -1.841 117.171 119.070 -0.098 0.000 2.321 70 H HA -0.253 4.304 4.556 0.001 0.000 0.295 70 H C 1.813 177.136 175.328 -0.007 0.000 1.102 70 H CA 2.569 58.467 56.048 -0.251 0.000 1.266 70 H CB -0.408 28.954 29.762 -0.667 0.000 1.363 70 H HN 0.700 nan 8.280 nan 0.000 0.492 71 W N 0.064 121.458 121.300 0.156 0.000 2.453 71 W HA 0.036 4.697 4.660 0.001 0.000 0.289 71 W C 1.945 178.526 176.519 0.103 0.000 1.215 71 W CA 0.353 57.761 57.345 0.105 0.000 1.297 71 W CB 0.169 29.680 29.460 0.085 0.000 1.113 71 W HN 0.206 nan 8.180 nan 0.000 0.551 72 N N 0.030 118.914 118.700 0.308 0.000 2.299 72 N HA 0.008 4.749 4.740 0.001 0.000 0.187 72 N C 0.334 175.987 175.510 0.239 0.000 1.099 72 N CA 0.175 53.360 53.050 0.225 0.000 0.867 72 N CB 0.355 38.900 38.487 0.098 0.000 0.974 72 N HN -0.113 nan 8.380 nan 0.000 0.477 73 V N 1.230 121.292 119.914 0.247 0.000 2.843 73 V HA 0.151 4.271 4.120 0.001 0.000 0.305 73 V C -0.073 176.171 176.094 0.251 0.000 1.065 73 V CA 0.501 62.944 62.300 0.239 0.000 1.116 73 V CB 1.031 32.992 31.823 0.229 0.000 0.968 73 V HN 0.109 nan 8.190 nan 0.000 0.487 74 S N 2.949 118.757 115.700 0.180 0.000 2.556 74 S HA 0.929 5.399 4.470 0.001 0.000 0.271 74 S C -0.140 174.520 174.600 0.100 0.000 1.135 74 S CA -0.013 58.221 58.200 0.057 0.000 0.858 74 S CB 1.583 64.756 63.200 -0.045 0.000 1.114 74 S HN 1.892 nan 8.310 nan 0.000 0.468 75 G N 0.826 109.669 108.800 0.073 0.000 2.483 75 G HA2 -0.073 3.887 3.960 0.001 0.000 0.521 75 G HA3 -0.073 3.887 3.960 0.001 0.000 0.521 75 G C 0.430 175.415 174.900 0.142 0.000 1.278 75 G CA -0.028 45.112 45.100 0.067 0.000 0.965 75 G HN 0.668 nan 8.290 nan 0.000 0.504 76 T N 0.257 114.853 114.554 0.070 0.000 2.720 76 T HA -0.066 4.284 4.350 0.001 0.000 0.268 76 T C 2.202 176.943 174.700 0.068 0.000 1.037 76 T CA 1.858 63.995 62.100 0.062 0.000 1.144 76 T CB -0.226 68.645 68.868 0.004 0.000 0.864 76 T HN 0.402 nan 8.240 nan 0.000 0.444 77 L N 1.457 122.697 121.223 0.027 0.000 2.611 77 L HA 0.156 4.496 4.340 0.001 0.000 0.229 77 L C 2.231 179.075 176.870 -0.043 0.000 1.137 77 L CA -0.268 54.548 54.840 -0.040 0.000 0.901 77 L CB -0.297 41.669 42.059 -0.155 0.000 1.098 77 L HN 0.575 nan 8.230 nan 0.000 0.456 78 W N 0.219 121.505 121.300 -0.022 0.000 2.335 78 W HA -0.317 4.343 4.660 0.001 0.000 0.311 78 W C 1.896 178.438 176.519 0.039 0.000 1.213 78 W CA 1.161 58.501 57.345 -0.008 0.000 1.274 78 W CB -1.082 28.374 29.460 -0.007 0.000 1.148 78 W HN 0.192 nan 8.180 nan 0.000 0.498 79 Y N 2.862 122.231 120.300 -1.552 0.000 2.220 79 Y HA -0.134 4.416 4.550 0.001 0.000 0.291 79 Y C 2.926 178.452 175.900 -0.623 0.000 1.129 79 Y CA 3.017 60.195 58.100 -1.536 0.000 1.161 79 Y CB -0.814 36.981 38.460 -1.108 0.000 0.997 79 Y HN -0.117 nan 8.280 nan 0.000 0.522 80 T N 1.112 115.421 114.554 -0.407 0.000 2.652 80 T HA -0.235 4.115 4.350 0.001 0.000 0.267 80 T C 2.060 176.590 174.700 -0.282 0.000 1.039 80 T CA 2.084 64.022 62.100 -0.270 0.000 1.153 80 T CB -0.647 68.183 68.868 -0.062 0.000 0.863 80 T HN 0.287 nan 8.240 nan 0.000 0.428 81 L N -0.174 120.896 121.223 -0.255 0.000 2.093 81 L HA -0.077 4.264 4.340 0.001 0.000 0.208 81 L C 2.537 179.268 176.870 -0.231 0.000 1.085 81 L CA 1.397 56.103 54.840 -0.222 0.000 0.755 81 L CB -0.620 41.334 42.059 -0.176 0.000 0.904 81 L HN 0.345 nan 8.230 nan 0.000 0.435 82 H N 0.512 119.342 119.070 -0.401 0.000 2.289 82 H HA -0.216 4.340 4.556 0.001 0.000 0.294 82 H C 2.205 177.342 175.328 -0.317 0.000 1.095 82 H CA 2.149 57.951 56.048 -0.410 0.000 1.256 82 H CB 0.181 29.499 29.762 -0.740 0.000 1.359 82 H HN 0.216 nan 8.280 nan 0.000 0.487 83 E N -0.120 119.780 120.200 -0.500 0.000 2.047 83 E HA -0.123 4.227 4.350 0.001 0.000 0.191 83 E C 2.450 178.827 176.600 -0.372 0.000 0.987 83 E CA 0.928 57.050 56.400 -0.464 0.000 0.799 83 E CB -0.508 28.887 29.700 -0.510 0.000 0.752 83 E HN 0.417 nan 8.360 nan 0.000 0.449 84 L N 1.074 122.079 121.223 -0.363 0.000 2.017 84 L HA -0.140 4.200 4.340 0.001 0.000 0.208 84 L C 2.279 178.788 176.870 -0.602 0.000 1.073 84 L CA 1.438 56.024 54.840 -0.424 0.000 0.745 84 L CB -0.533 41.307 42.059 -0.365 0.000 0.894 84 L HN 0.048 nan 8.230 nan 0.000 0.432 85 L N -0.927 119.988 121.223 -0.514 0.000 2.201 85 L HA -0.185 4.155 4.340 0.001 0.000 0.212 85 L C 2.574 179.222 176.870 -0.370 0.000 1.105 85 L CA 1.062 55.615 54.840 -0.478 0.000 0.775 85 L CB -0.460 41.400 42.059 -0.332 0.000 0.913 85 L HN 0.401 nan 8.230 nan 0.000 0.440 86 Q N 0.333 119.876 119.800 -0.429 0.000 2.119 86 Q HA -0.210 4.130 4.340 0.001 0.000 0.201 86 Q C 1.657 177.529 176.000 -0.214 0.000 0.972 86 Q CA 1.784 57.303 55.803 -0.472 0.000 0.847 86 Q CB -0.059 28.329 28.738 -0.583 0.000 0.903 86 Q HN 0.364 nan 8.270 nan 0.000 0.433 87 D N -0.955 119.319 120.400 -0.210 0.000 2.117 87 D HA -0.137 4.503 4.640 0.001 0.000 0.198 87 D C 1.722 177.988 176.300 -0.057 0.000 0.982 87 D CA 1.316 55.257 54.000 -0.099 0.000 0.828 87 D CB -0.326 40.419 40.800 -0.092 0.000 0.967 87 D HN 0.545 nan 8.370 nan 0.000 0.464 88 H N -1.186 117.626 119.070 -0.430 0.000 2.319 88 H HA -0.172 4.384 4.556 0.001 0.000 0.299 88 H C 1.969 177.197 175.328 -0.166 0.000 1.092 88 H CA 1.070 56.707 56.048 -0.686 0.000 1.302 88 H CB -0.079 29.215 29.762 -0.779 0.000 1.373 88 H HN 0.178 nan 8.280 nan 0.000 0.497 89 Y N 2.104 122.348 120.300 -0.093 0.000 2.114 89 Y HA -0.275 4.276 4.550 0.001 0.000 0.282 89 Y C 2.238 178.132 175.900 -0.010 0.000 1.165 89 Y CA 1.866 59.931 58.100 -0.058 0.000 1.148 89 Y CB -0.142 38.213 38.460 -0.176 0.000 0.972 89 Y HN 0.200 nan 8.280 nan 0.000 0.504 90 E N -0.742 119.490 120.200 0.053 0.000 2.077 90 E HA -0.159 4.192 4.350 0.001 0.000 0.193 90 E C 2.418 179.007 176.600 -0.019 0.000 0.989 90 E CA 0.963 57.357 56.400 -0.010 0.000 0.800 90 E CB -0.538 29.183 29.700 0.036 0.000 0.746 90 E HN 0.647 nan 8.360 nan 0.000 0.452 91 G N 1.113 109.978 108.800 0.109 0.000 2.402 91 G HA2 -0.209 3.752 3.960 0.001 0.000 0.216 91 G HA3 -0.209 3.752 3.960 0.001 0.000 0.216 91 G C 1.599 176.621 174.900 0.204 0.000 1.162 91 G CA 0.425 45.640 45.100 0.192 0.000 0.777 91 G HN 0.097 nan 8.290 nan 0.000 0.539 92 I N 1.162 121.857 120.570 0.208 0.000 2.226 92 I HA -0.176 3.995 4.170 0.001 0.000 0.245 92 I C 2.991 179.110 176.117 0.003 0.000 1.100 92 I CA 1.115 62.507 61.300 0.152 0.000 1.374 92 I CB -0.156 37.924 38.000 0.134 0.000 1.057 92 I HN 0.077 nan 8.210 nan 0.000 0.413 93 S N 0.502 116.087 115.700 -0.192 0.000 2.368 93 S HA -0.207 4.264 4.470 0.001 0.000 0.225 93 S C 2.060 176.578 174.600 -0.136 0.000 1.030 93 S CA 1.204 59.259 58.200 -0.243 0.000 0.999 93 S CB -0.253 62.701 63.200 -0.409 0.000 0.844 93 S HN 0.340 nan 8.310 nan 0.000 0.459 94 K N 0.760 121.065 120.400 -0.158 0.000 2.026 94 K HA -0.069 4.251 4.320 0.001 0.000 0.208 94 K C 1.614 178.051 176.600 -0.272 0.000 1.048 94 K CA 1.383 57.523 56.287 -0.245 0.000 0.929 94 K CB -0.408 31.871 32.500 -0.368 0.000 0.713 94 K HN 0.341 nan 8.250 nan 0.000 0.439 95 F N 1.038 120.958 119.950 -0.051 0.000 2.293 95 F HA -0.018 4.509 4.527 0.001 0.000 0.300 95 F C 2.459 178.238 175.800 -0.035 0.000 1.086 95 F CA 0.925 58.898 58.000 -0.045 0.000 1.375 95 F CB -0.669 38.300 39.000 -0.051 0.000 1.045 95 F HN 0.112 nan 8.300 nan 0.000 0.516 96 A N -0.136 122.747 122.820 0.105 0.000 1.902 96 A HA -0.173 4.147 4.320 0.001 0.000 0.217 96 A C 2.058 179.660 177.584 0.030 0.000 1.181 96 A CA 1.929 54.000 52.037 0.057 0.000 0.623 96 A CB -0.741 18.272 19.000 0.022 0.000 0.818 96 A HN 0.225 nan 8.150 nan 0.000 0.443 97 D N 0.347 120.744 120.400 -0.005 0.000 2.092 97 D HA -0.135 4.506 4.640 0.001 0.000 0.193 97 D C 1.377 177.675 176.300 -0.003 0.000 0.994 97 D CA 1.538 55.529 54.000 -0.016 0.000 0.828 97 D CB -0.414 40.357 40.800 -0.048 0.000 0.963 97 D HN 0.369 nan 8.370 nan 0.000 0.450 98 D N 0.036 120.436 120.400 -0.001 0.000 2.117 98 D HA -0.099 4.542 4.640 0.001 0.000 0.197 98 D C 2.312 178.645 176.300 0.055 0.000 0.987 98 D CA 0.342 54.357 54.000 0.025 0.000 0.829 98 D CB -0.317 40.517 40.800 0.057 0.000 0.961 98 D HN 0.064 nan 8.370 nan 0.000 0.460 99 V N 1.447 121.408 119.914 0.078 0.000 2.261 99 V HA -0.263 3.858 4.120 0.001 0.000 0.246 99 V C 2.551 178.666 176.094 0.035 0.000 1.047 99 V CA 1.950 64.285 62.300 0.059 0.000 1.015 99 V CB -0.891 30.970 31.823 0.063 0.000 0.642 99 V HN 0.201 nan 8.190 nan 0.000 0.446 100 A N -0.446 122.392 122.820 0.030 0.000 1.883 100 A HA -0.311 4.010 4.320 0.001 0.000 0.217 100 A C 2.308 179.901 177.584 0.016 0.000 1.186 100 A CA 2.185 54.235 52.037 0.021 0.000 0.624 100 A CB -0.618 18.393 19.000 0.019 0.000 0.822 100 A HN 0.660 nan 8.150 nan 0.000 0.444 101 E N -0.613 119.595 120.200 0.013 0.000 2.085 101 E HA -0.288 4.062 4.350 0.001 0.000 0.194 101 E C 2.225 178.831 176.600 0.009 0.000 0.994 101 E CA 1.502 57.906 56.400 0.007 0.000 0.801 101 E CB -0.108 29.593 29.700 0.001 0.000 0.743 101 E HN 0.436 nan 8.360 nan 0.000 0.453 102 R N 0.793 121.302 120.500 0.015 0.000 2.081 102 R HA -0.148 4.193 4.340 0.001 0.000 0.235 102 R C 2.259 178.565 176.300 0.010 0.000 1.131 102 R CA 2.006 58.114 56.100 0.013 0.000 0.960 102 R CB -0.306 30.005 30.300 0.018 0.000 0.856 102 R HN 0.292 nan 8.270 nan 0.000 0.436 103 Q N -0.404 119.403 119.800 0.012 0.000 2.045 103 Q HA -0.169 4.172 4.340 0.001 0.000 0.206 103 Q C 1.875 177.880 176.000 0.008 0.000 0.991 103 Q CA 1.523 57.332 55.803 0.010 0.000 0.851 103 Q CB -0.229 28.516 28.738 0.013 0.000 0.911 103 Q HN 0.260 nan 8.270 nan 0.000 0.418 104 L N 0.406 121.634 121.223 0.008 0.000 2.079 104 L HA -0.158 4.182 4.340 0.001 0.000 0.210 104 L C 2.240 179.113 176.870 0.004 0.000 1.081 104 L CA 1.579 56.422 54.840 0.006 0.000 0.752 104 L CB -1.117 40.945 42.059 0.006 0.000 0.896 104 L HN 0.207 nan 8.230 nan 0.000 0.433 105 S N -0.132 115.571 115.700 0.004 0.000 2.423 105 S HA -0.095 4.375 4.470 0.001 0.000 0.231 105 S C 1.720 176.321 174.600 0.002 0.000 1.014 105 S CA 1.214 59.415 58.200 0.002 0.000 0.965 105 S CB -0.141 63.061 63.200 0.002 0.000 0.785 105 S HN 0.474 nan 8.310 nan 0.000 0.495 106 V N -1.389 118.527 119.914 0.003 0.000 3.633 106 V HA 0.591 4.712 4.120 0.001 0.000 0.283 106 V C 1.148 177.243 176.094 0.002 0.000 1.305 106 V CA 0.407 62.708 62.300 0.002 0.000 1.153 106 V CB -0.753 31.071 31.823 0.001 0.000 0.950 106 V HN 0.473 nan 8.190 nan 0.000 0.432 107 G N -0.578 108.223 108.800 0.003 0.000 2.131 107 G HA2 0.066 4.027 3.960 0.001 0.000 0.223 107 G HA3 0.066 4.027 3.960 0.001 0.000 0.223 107 G C 0.149 175.052 174.900 0.004 0.000 0.990 107 G CA 0.114 45.216 45.100 0.003 0.000 0.671 107 G HN 1.668 nan 8.290 nan 0.000 0.521 108 A N -0.238 122.585 122.820 0.005 0.000 2.340 108 A HA 0.888 5.209 4.320 0.001 0.000 0.331 108 A C 0.552 178.141 177.584 0.008 0.000 1.140 108 A CA 0.650 52.691 52.037 0.006 0.000 0.801 108 A CB 1.409 20.413 19.000 0.007 0.000 1.234 108 A HN 1.584 nan 8.150 nan 0.000 0.469 109 S N 0.716 116.421 115.700 0.008 0.000 2.568 109 S HA 0.323 4.794 4.470 0.001 0.000 0.282 109 S C 0.489 175.096 174.600 0.012 0.000 1.338 109 S CA 0.316 58.522 58.200 0.010 0.000 1.045 109 S CB 0.284 63.490 63.200 0.010 0.000 0.873 109 S HN 1.209 nan 8.310 nan 0.000 0.516 110 S N 2.451 118.159 115.700 0.014 0.000 2.437 110 S HA 0.303 4.773 4.470 0.001 0.000 0.305 110 S C -1.112 173.499 174.600 0.019 0.000 1.109 110 S CA -0.776 57.434 58.200 0.016 0.000 1.099 110 S CB 0.942 64.152 63.200 0.017 0.000 1.004 110 S HN 0.764 nan 8.310 nan 0.000 0.475 111 D N 3.544 123.956 120.400 0.021 0.000 2.467 111 D HA 0.420 5.060 4.640 0.001 0.000 0.220 111 D C 0.571 176.887 176.300 0.028 0.000 1.103 111 D CA -0.372 53.642 54.000 0.023 0.000 0.886 111 D CB 0.750 41.563 40.800 0.022 0.000 1.025 111 D HN 0.723 nan 8.370 nan 0.000 0.514 112 G N 3.323 112.140 108.800 0.029 0.000 3.690 112 G HA2 0.084 4.044 3.960 0.001 0.000 0.283 112 G HA3 0.084 4.044 3.960 0.001 0.000 0.283 112 G C 0.583 175.505 174.900 0.038 0.000 1.057 112 G CA -0.413 44.708 45.100 0.035 0.000 0.821 112 G HN 0.271 nan 8.290 nan 0.000 0.526 113 R N -0.260 120.261 120.500 0.035 0.000 2.582 113 R HA 0.479 4.820 4.340 0.001 0.000 0.271 113 R C 1.567 177.891 176.300 0.040 0.000 1.078 113 R CA 0.171 56.292 56.100 0.035 0.000 1.127 113 R CB 1.060 31.378 30.300 0.029 0.000 1.038 113 R HN 0.061 nan 8.270 nan 0.000 0.500 114 A N 2.453 125.298 122.820 0.041 0.000 1.908 114 A HA -0.202 4.118 4.320 0.001 0.000 0.218 114 A C 1.976 179.585 177.584 0.041 0.000 1.181 114 A CA 1.456 53.520 52.037 0.046 0.000 0.627 114 A CB -0.502 18.524 19.000 0.043 0.000 0.818 114 A HN 0.742 nan 8.150 nan 0.000 0.445 115 I N -0.042 120.548 120.570 0.034 0.000 2.264 115 I HA -0.182 3.988 4.170 0.001 0.000 0.248 115 I C 2.271 178.407 176.117 0.033 0.000 1.111 115 I CA 2.397 63.715 61.300 0.031 0.000 1.382 115 I CB -0.545 37.471 38.000 0.025 0.000 1.060 115 I HN 0.303 nan 8.210 nan 0.000 0.418 116 T N 0.711 115.286 114.554 0.034 0.000 2.857 116 T HA -0.030 4.321 4.350 0.001 0.000 0.266 116 T C 2.004 176.728 174.700 0.041 0.000 1.048 116 T CA 1.698 63.818 62.100 0.034 0.000 1.139 116 T CB -0.291 68.597 68.868 0.032 0.000 0.874 116 T HN 0.313 nan 8.240 nan 0.000 0.455 117 I N 0.847 121.445 120.570 0.047 0.000 2.163 117 I HA -0.171 4.000 4.170 0.001 0.000 0.243 117 I C 2.479 178.630 176.117 0.056 0.000 1.085 117 I CA 1.028 62.362 61.300 0.057 0.000 1.347 117 I CB -0.515 37.526 38.000 0.067 0.000 1.044 117 I HN 0.078 nan 8.210 nan 0.000 0.408 118 V N 0.952 120.896 119.914 0.050 0.000 2.295 118 V HA -0.299 3.821 4.120 0.001 0.000 0.246 118 V C 2.704 178.822 176.094 0.040 0.000 1.049 118 V CA 2.058 64.385 62.300 0.046 0.000 1.024 118 V CB -0.995 30.851 31.823 0.039 0.000 0.648 118 V HN 0.502 nan 8.190 nan 0.000 0.447 119 A N -0.004 122.837 122.820 0.036 0.000 1.858 119 A HA -0.009 4.311 4.320 0.001 0.000 0.216 119 A C 1.924 179.528 177.584 0.032 0.000 1.190 119 A CA 1.778 53.834 52.037 0.031 0.000 0.617 119 A CB -0.636 18.380 19.000 0.027 0.000 0.827 119 A HN 0.671 nan 8.150 nan 0.000 0.443 120 A N -0.389 122.453 122.820 0.035 0.000 3.163 120 A HA 0.523 4.843 4.320 0.001 0.000 0.283 120 A C 1.402 179.010 177.584 0.040 0.000 1.412 120 A CA 0.708 52.765 52.037 0.034 0.000 1.053 120 A CB -0.727 18.292 19.000 0.032 0.000 1.082 120 A HN 0.477 nan 8.150 nan 0.000 0.639 121 S N 1.256 116.981 115.700 0.042 0.000 2.537 121 S HA -0.186 4.285 4.470 0.001 0.000 0.214 121 S C 1.510 176.138 174.600 0.046 0.000 1.157 121 S CA 1.716 59.945 58.200 0.049 0.000 1.500 121 S CB -0.131 63.098 63.200 0.048 0.000 1.050 121 S HN 0.806 nan 8.310 nan 0.000 0.387 122 R N -1.081 119.444 120.500 0.042 0.000 3.977 122 R HA -0.148 4.193 4.340 0.001 0.000 0.428 122 R C -0.941 175.388 176.300 0.048 0.000 1.079 122 R CA 1.029 57.153 56.100 0.039 0.000 1.269 122 R CB -2.821 27.497 30.300 0.031 0.000 1.856 122 R HN 0.518 nan 8.270 nan 0.000 0.551 123 L N 0.535 121.793 121.223 0.059 0.000 2.464 123 L HA 0.499 4.840 4.340 0.001 0.000 0.266 123 L C -2.244 174.682 176.870 0.093 0.000 0.965 123 L CA -1.983 52.900 54.840 0.072 0.000 0.833 123 L CB 2.425 44.520 42.059 0.060 0.000 1.296 123 L HN -0.282 nan 8.230 nan 0.000 0.405 124 P HA 0.044 nan 4.420 nan 0.000 0.266 124 P C -0.717 176.706 177.300 0.205 0.000 1.195 124 P CA -0.202 62.978 63.100 0.134 0.000 0.768 124 P CB 0.545 32.327 31.700 0.137 0.000 0.838 125 E N 2.325 122.617 120.200 0.154 0.000 2.373 125 E HA 0.230 4.581 4.350 0.001 0.000 0.263 125 E C -0.474 176.186 176.600 0.099 0.000 1.073 125 E CA -0.390 56.087 56.400 0.129 0.000 0.894 125 E CB 0.327 30.064 29.700 0.062 0.000 1.008 125 E HN 0.327 nan 8.360 nan 0.000 0.420 126 I N 4.146 124.666 120.570 -0.083 0.000 2.519 126 I HA 0.276 4.446 4.170 0.001 0.000 0.287 126 I C -1.933 174.029 176.117 -0.257 0.000 1.047 126 I CA -2.245 58.748 61.300 -0.511 0.000 1.381 126 I CB 0.954 38.512 38.000 -0.737 0.000 1.417 126 I HN 0.546 nan 8.210 nan 0.000 0.540 127 P HA 0.167 nan 4.420 nan 0.000 0.269 127 P C -0.251 176.978 177.300 -0.119 0.000 1.215 127 P CA -0.261 62.758 63.100 -0.136 0.000 0.780 127 P CB 0.426 32.057 31.700 -0.115 0.000 0.898 128 G N 0.099 108.849 108.800 -0.084 0.000 2.580 128 G HA2 0.530 4.490 3.960 0.001 0.000 0.278 128 G HA3 0.530 4.490 3.960 0.001 0.000 0.278 128 G C 0.130 174.970 174.900 -0.101 0.000 1.212 128 G CA 0.001 45.050 45.100 -0.086 0.000 0.939 128 G HN 0.842 nan 8.290 nan 0.000 0.513 129 G N -1.705 107.002 108.800 -0.155 0.000 2.757 129 G HA2 0.088 4.048 3.960 0.001 0.000 0.638 129 G HA3 0.088 4.048 3.960 0.001 0.000 0.638 129 G C -0.320 174.444 174.900 -0.226 0.000 1.344 129 G CA -0.564 44.403 45.100 -0.222 0.000 0.855 129 G HN 0.769 nan 8.290 nan 0.000 0.537 130 F N -0.061 119.873 119.950 -0.027 0.000 2.578 130 F HA 0.464 4.991 4.527 0.001 0.000 0.376 130 F C 1.370 177.155 175.800 -0.025 0.000 1.085 130 F CA 0.205 58.188 58.000 -0.028 0.000 1.260 130 F CB 0.440 39.413 39.000 -0.046 0.000 1.095 130 F HN 0.380 nan 8.300 nan 0.000 0.573 131 L N 3.082 124.408 121.223 0.172 0.000 2.329 131 L HA 0.344 4.684 4.340 0.001 0.000 0.279 131 L C -0.341 176.581 176.870 0.087 0.000 1.014 131 L CA -1.021 53.870 54.840 0.085 0.000 0.814 131 L CB 1.786 43.872 42.059 0.045 0.000 1.257 131 L HN 0.491 nan 8.230 nan 0.000 0.424 132 D N 0.817 121.248 120.400 0.052 0.000 2.341 132 D HA 0.008 4.649 4.640 0.001 0.000 0.245 132 D C 0.839 177.159 176.300 0.033 0.000 1.106 132 D CA -0.213 53.810 54.000 0.039 0.000 0.905 132 D CB 1.188 42.000 40.800 0.020 0.000 1.202 132 D HN 0.604 nan 8.370 nan 0.000 0.426 133 D N 2.517 122.930 120.400 0.022 0.000 2.133 133 D HA -0.252 4.388 4.640 0.001 0.000 0.195 133 D C 1.682 177.946 176.300 -0.060 0.000 0.997 133 D CA 1.712 55.697 54.000 -0.025 0.000 0.840 133 D CB -0.787 39.978 40.800 -0.058 0.000 0.947 133 D HN 0.342 nan 8.370 nan 0.000 0.452 134 A N 0.220 123.017 122.820 -0.039 0.000 1.930 134 A HA -0.208 4.112 4.320 0.001 0.000 0.217 134 A C 2.290 179.882 177.584 0.015 0.000 1.175 134 A CA 1.752 53.773 52.037 -0.025 0.000 0.627 134 A CB -0.868 18.126 19.000 -0.009 0.000 0.815 134 A HN 0.385 nan 8.150 nan 0.000 0.443 135 Q N -0.023 119.791 119.800 0.023 0.000 2.084 135 Q HA -0.137 4.203 4.340 0.001 0.000 0.202 135 Q C 1.889 177.935 176.000 0.077 0.000 0.978 135 Q CA 2.052 57.879 55.803 0.041 0.000 0.844 135 Q CB -0.253 28.496 28.738 0.019 0.000 0.898 135 Q HN 0.378 nan 8.270 nan 0.000 0.426 136 V N 1.089 121.052 119.914 0.081 0.000 2.287 136 V HA -0.300 3.820 4.120 0.001 0.000 0.248 136 V C 2.336 178.596 176.094 0.276 0.000 1.053 136 V CA 1.859 64.276 62.300 0.195 0.000 1.027 136 V CB -0.511 31.418 31.823 0.178 0.000 0.646 136 V HN 0.397 nan 8.190 nan 0.000 0.447 137 I N -0.284 120.358 120.570 0.120 0.000 2.179 137 I HA -0.331 3.840 4.170 0.001 0.000 0.242 137 I C 2.702 178.927 176.117 0.181 0.000 1.088 137 I CA 2.136 63.508 61.300 0.120 0.000 1.357 137 I CB -0.414 37.563 38.000 -0.038 0.000 1.051 137 I HN 0.407 nan 8.210 nan 0.000 0.409 138 Q N 0.746 120.626 119.800 0.133 0.000 2.050 138 Q HA -0.279 4.061 4.340 0.001 0.000 0.202 138 Q C 2.355 178.424 176.000 0.115 0.000 0.980 138 Q CA 2.037 57.911 55.803 0.118 0.000 0.840 138 Q CB -0.311 28.476 28.738 0.082 0.000 0.898 138 Q HN 0.436 nan 8.270 nan 0.000 0.424 139 F N 0.240 120.150 119.950 -0.066 0.000 2.065 139 F HA -0.252 4.275 4.527 0.000 0.000 0.298 139 F C 1.498 177.122 175.800 -0.293 0.000 1.112 139 F CA 1.817 59.683 58.000 -0.224 0.000 1.212 139 F CB -0.298 38.453 39.000 -0.414 0.000 0.975 139 F HN 0.120 nan 8.300 nan 0.000 0.476 140 F N -0.248 119.724 119.950 0.036 0.000 2.335 140 F HA -0.059 4.468 4.527 0.001 0.000 0.296 140 F C 2.452 178.137 175.800 -0.192 0.000 1.091 140 F CA 1.365 59.190 58.000 -0.292 0.000 1.399 140 F CB -1.321 37.498 39.000 -0.302 0.000 1.067 140 F HN -0.166 nan 8.300 nan 0.000 0.520 141 T N -0.425 114.239 114.554 0.184 0.000 2.635 141 T HA -0.326 4.025 4.350 0.001 0.000 0.267 141 T C 1.723 176.493 174.700 0.117 0.000 1.040 141 T CA 2.133 64.356 62.100 0.204 0.000 1.156 141 T CB -0.727 68.258 68.868 0.194 0.000 0.863 141 T HN 0.395 nan 8.240 nan 0.000 0.430 142 Y N 1.590 121.840 120.300 -0.083 0.000 2.184 142 Y HA -0.117 4.433 4.550 0.001 0.000 0.290 142 Y C 2.714 178.496 175.900 -0.198 0.000 1.129 142 Y CA 1.219 59.237 58.100 -0.137 0.000 1.144 142 Y CB -0.295 38.052 38.460 -0.188 0.000 0.995 142 Y HN 0.061 nan 8.280 nan 0.000 0.513 143 Q N -0.507 119.070 119.800 -0.371 0.000 2.061 143 Q HA -0.216 4.124 4.340 0.001 0.000 0.204 143 Q C 2.109 177.999 176.000 -0.183 0.000 0.984 143 Q CA 1.894 57.435 55.803 -0.435 0.000 0.846 143 Q CB -0.858 27.515 28.738 -0.607 0.000 0.902 143 Q HN 0.592 nan 8.270 nan 0.000 0.421 144 Y N 1.247 121.540 120.300 -0.011 0.000 2.181 144 Y HA -0.163 4.388 4.550 0.001 0.000 0.288 144 Y C 2.409 178.278 175.900 -0.051 0.000 1.146 144 Y CA 1.104 59.227 58.100 0.038 0.000 1.164 144 Y CB -0.674 37.870 38.460 0.139 0.000 0.982 144 Y HN 0.304 nan 8.280 nan 0.000 0.515 145 E N -0.020 120.216 120.200 0.060 0.000 2.058 145 E HA -0.239 4.112 4.350 0.001 0.000 0.194 145 E C 2.165 178.687 176.600 -0.131 0.000 0.997 145 E CA 2.268 58.645 56.400 -0.037 0.000 0.801 145 E CB -0.126 29.536 29.700 -0.062 0.000 0.746 145 E HN 0.517 nan 8.360 nan 0.000 0.450 146 T N -1.674 112.710 114.554 -0.284 0.000 2.896 146 T HA -0.037 4.313 4.350 0.001 0.000 0.263 146 T C 2.019 176.636 174.700 -0.138 0.000 1.050 146 T CA 1.111 63.042 62.100 -0.280 0.000 1.140 146 T CB -0.345 68.221 68.868 -0.504 0.000 0.877 146 T HN 0.056 nan 8.240 nan 0.000 0.457 147 V N 1.939 121.802 119.914 -0.086 0.000 2.343 147 V HA 0.005 4.125 4.120 0.001 0.000 0.247 147 V C 3.109 179.199 176.094 -0.007 0.000 1.051 147 V CA 1.886 64.179 62.300 -0.012 0.000 1.036 147 V CB -1.475 30.383 31.823 0.059 0.000 0.654 147 V HN 0.700 nan 8.190 nan 0.000 0.451 148 G N -1.333 107.463 108.800 -0.005 0.000 2.418 148 G HA2 -0.275 3.685 3.960 0.001 0.000 0.217 148 G HA3 -0.275 3.685 3.960 0.001 0.000 0.217 148 G C 1.499 176.399 174.900 0.001 0.000 1.158 148 G CA 0.766 45.858 45.100 -0.014 0.000 0.771 148 G HN 0.519 nan 8.290 nan 0.000 0.545 149 Q N -0.217 119.567 119.800 -0.026 0.000 2.096 149 Q HA -0.076 4.265 4.340 0.001 0.000 0.204 149 Q C 2.846 178.859 176.000 0.022 0.000 0.982 149 Q CA 1.260 57.048 55.803 -0.026 0.000 0.850 149 Q CB -0.112 28.586 28.738 -0.067 0.000 0.901 149 Q HN 0.411 nan 8.270 nan 0.000 0.422 150 R N -0.113 120.388 120.500 0.002 0.000 2.090 150 R HA -0.049 4.291 4.340 0.001 0.000 0.228 150 R C 2.195 178.507 176.300 0.019 0.000 1.110 150 R CA 0.997 57.103 56.100 0.010 0.000 0.973 150 R CB -0.175 30.124 30.300 -0.003 0.000 0.869 150 R HN 0.285 nan 8.270 nan 0.000 0.440 151 I N -0.566 120.012 120.570 0.013 0.000 2.315 151 I HA -0.253 3.917 4.170 0.001 0.000 0.248 151 I C 2.366 178.485 176.117 0.003 0.000 1.117 151 I CA 1.264 62.559 61.300 -0.007 0.000 1.404 151 I CB -0.339 37.638 38.000 -0.037 0.000 1.071 151 I HN 0.202 nan 8.210 nan 0.000 0.419 152 H N 0.908 119.947 119.070 -0.052 0.000 2.319 152 H HA -0.228 4.329 4.556 0.001 0.000 0.297 152 H C 2.323 177.629 175.328 -0.037 0.000 1.097 152 H CA 1.864 57.884 56.048 -0.047 0.000 1.285 152 H CB 0.196 29.930 29.762 -0.046 0.000 1.368 152 H HN 0.202 nan 8.280 nan 0.000 0.495 153 Q N 0.434 120.301 119.800 0.112 0.000 2.050 153 Q HA -0.114 4.226 4.340 0.001 0.000 0.202 153 Q C 2.508 178.501 176.000 -0.013 0.000 0.980 153 Q CA 1.419 57.255 55.803 0.056 0.000 0.840 153 Q CB -0.266 28.506 28.738 0.056 0.000 0.898 153 Q HN 0.566 nan 8.270 nan 0.000 0.424 154 R N -0.116 120.373 120.500 -0.019 0.000 2.127 154 R HA -0.107 4.233 4.340 0.001 0.000 0.238 154 R C 2.397 178.662 176.300 -0.058 0.000 1.134 154 R CA 1.196 57.278 56.100 -0.032 0.000 0.975 154 R CB -0.444 29.841 30.300 -0.026 0.000 0.865 154 R HN 0.063 nan 8.270 nan 0.000 0.447 155 V N 0.238 120.093 119.914 -0.097 0.000 2.261 155 V HA -0.204 3.917 4.120 0.001 0.000 0.246 155 V C 2.450 178.479 176.094 -0.108 0.000 1.047 155 V CA 2.226 64.453 62.300 -0.121 0.000 1.015 155 V CB -1.035 30.673 31.823 -0.192 0.000 0.642 155 V HN 0.555 nan 8.190 nan 0.000 0.446 156 G N -0.183 108.542 108.800 -0.125 0.000 2.440 156 G HA2 -0.279 3.681 3.960 0.001 0.000 0.218 156 G HA3 -0.279 3.681 3.960 0.001 0.000 0.218 156 G C 1.198 176.069 174.900 -0.048 0.000 1.154 156 G CA 1.123 46.174 45.100 -0.082 0.000 0.767 156 G HN 0.535 nan 8.290 nan 0.000 0.552 157 D N -0.041 120.337 120.400 -0.038 0.000 2.182 157 D HA -0.114 4.527 4.640 0.001 0.000 0.201 157 D C 2.650 178.935 176.300 -0.024 0.000 0.986 157 D CA 1.650 55.636 54.000 -0.024 0.000 0.847 157 D CB -0.151 40.639 40.800 -0.017 0.000 0.942 157 D HN 0.469 nan 8.370 nan 0.000 0.467 158 V N -2.045 117.850 119.914 -0.032 0.000 3.605 158 V HA 0.188 4.309 4.120 0.001 0.000 0.284 158 V C 1.902 177.978 176.094 -0.029 0.000 1.386 158 V CA 0.146 62.430 62.300 -0.027 0.000 1.053 158 V CB 0.681 32.489 31.823 -0.024 0.000 0.857 158 V HN -0.213 nan 8.190 nan 0.000 0.436 159 E N 3.289 123.466 120.200 -0.038 0.000 2.114 159 E HA -0.293 4.057 4.350 0.001 0.000 0.199 159 E C 2.096 178.679 176.600 -0.027 0.000 1.008 159 E CA 2.765 59.143 56.400 -0.038 0.000 0.810 159 E CB -0.314 29.358 29.700 -0.046 0.000 0.739 159 E HN 0.859 nan 8.360 nan 0.000 0.456 160 K N -0.208 120.178 120.400 -0.023 0.000 2.044 160 K HA -0.038 4.282 4.320 0.001 0.000 0.204 160 K C 2.241 178.832 176.600 -0.015 0.000 1.049 160 K CA 1.454 57.730 56.287 -0.018 0.000 0.945 160 K CB -0.657 31.834 32.500 -0.016 0.000 0.724 160 K HN 0.155 nan 8.250 nan 0.000 0.440 161 V N 1.211 121.117 119.914 -0.014 0.000 2.488 161 V HA -0.082 4.038 4.120 0.001 0.000 0.246 161 V C -0.078 176.009 176.094 -0.012 0.000 1.046 161 V CA 1.979 64.272 62.300 -0.012 0.000 1.053 161 V CB -0.163 31.654 31.823 -0.010 0.000 0.679 161 V HN 0.506 nan 8.190 nan 0.000 0.458 162 D N -0.898 119.493 120.400 -0.015 0.000 2.621 162 D HA 0.301 4.942 4.640 0.001 0.000 0.274 162 D C -1.997 174.292 176.300 -0.018 0.000 1.215 162 D CA -1.557 52.434 54.000 -0.014 0.000 0.810 162 D CB 1.369 42.162 40.800 -0.012 0.000 1.248 162 D HN 0.236 nan 8.370 nan 0.000 0.517 163 P HA -0.086 nan 4.420 nan 0.000 0.220 163 P C 1.352 178.639 177.300 -0.021 0.000 1.148 163 P CA 0.863 63.950 63.100 -0.022 0.000 0.803 163 P CB 0.401 32.089 31.700 -0.020 0.000 0.782 164 T N -0.570 113.975 114.554 -0.015 0.000 2.737 164 T HA -0.089 4.261 4.350 0.001 0.000 0.265 164 T C 1.856 176.549 174.700 -0.011 0.000 1.038 164 T CA 2.015 64.108 62.100 -0.012 0.000 1.144 164 T CB -1.096 67.767 68.868 -0.008 0.000 0.866 164 T HN 0.176 nan 8.240 nan 0.000 0.434 165 T N 2.062 116.609 114.554 -0.012 0.000 2.708 165 T HA -0.054 4.296 4.350 0.001 0.000 0.266 165 T C 2.376 177.062 174.700 -0.023 0.000 1.037 165 T CA 1.208 63.301 62.100 -0.012 0.000 1.146 165 T CB -0.582 68.280 68.868 -0.011 0.000 0.865 165 T HN 0.417 nan 8.240 nan 0.000 0.435 166 A N 2.102 124.904 122.820 -0.030 0.000 1.908 166 A HA -0.204 4.116 4.320 0.001 0.000 0.218 166 A C 2.246 179.800 177.584 -0.050 0.000 1.181 166 A CA 1.903 53.913 52.037 -0.045 0.000 0.627 166 A CB -0.882 18.089 19.000 -0.047 0.000 0.818 166 A HN 0.601 nan 8.150 nan 0.000 0.445 167 N N -0.307 118.371 118.700 -0.037 0.000 2.120 167 N HA -0.166 4.575 4.740 0.001 0.000 0.188 167 N C 1.810 177.300 175.510 -0.033 0.000 1.024 167 N CA 1.694 54.723 53.050 -0.035 0.000 0.852 167 N CB -0.199 38.274 38.487 -0.024 0.000 1.003 167 N HN 0.376 nan 8.380 nan 0.000 0.424 168 L N 1.715 122.928 121.223 -0.018 0.000 2.017 168 L HA -0.078 4.263 4.340 0.001 0.000 0.208 168 L C 2.222 179.057 176.870 -0.058 0.000 1.073 168 L CA 1.359 56.198 54.840 -0.001 0.000 0.745 168 L CB -0.733 41.343 42.059 0.028 0.000 0.894 168 L HN 0.189 nan 8.230 nan 0.000 0.432 169 L N -1.050 120.133 121.223 -0.066 0.000 2.083 169 L HA -0.232 4.109 4.340 0.001 0.000 0.209 169 L C 2.639 179.430 176.870 -0.133 0.000 1.083 169 L CA 1.284 56.065 54.840 -0.099 0.000 0.752 169 L CB -0.632 41.383 42.059 -0.074 0.000 0.899 169 L HN 0.389 nan 8.230 nan 0.000 0.433 170 Q N 0.034 119.767 119.800 -0.111 0.000 2.096 170 Q HA -0.250 4.090 4.340 0.001 0.000 0.204 170 Q C 2.155 178.077 176.000 -0.130 0.000 0.982 170 Q CA 1.829 57.569 55.803 -0.106 0.000 0.850 170 Q CB -0.068 28.625 28.738 -0.076 0.000 0.901 170 Q HN 0.525 nan 8.270 nan 0.000 0.422 171 E N -0.412 119.689 120.200 -0.166 0.000 2.077 171 E HA -0.169 4.182 4.350 0.001 0.000 0.193 171 E C 2.069 178.290 176.600 -0.632 0.000 0.989 171 E CA 1.401 57.641 56.400 -0.267 0.000 0.800 171 E CB 0.026 29.663 29.700 -0.106 0.000 0.746 171 E HN 0.165 nan 8.360 nan 0.000 0.452 172 V N 1.556 121.038 119.914 -0.720 0.000 2.295 172 V HA -0.277 3.844 4.120 0.001 0.000 0.246 172 V C 2.411 178.232 176.094 -0.455 0.000 1.049 172 V CA 2.115 63.925 62.300 -0.817 0.000 1.024 172 V CB -0.557 30.983 31.823 -0.472 0.000 0.648 172 V HN 0.306 nan 8.190 nan 0.000 0.447 173 E N -0.127 119.913 120.200 -0.267 0.000 2.085 173 E HA -0.328 4.023 4.350 0.001 0.000 0.194 173 E C 2.168 178.673 176.600 -0.158 0.000 0.994 173 E CA 1.887 58.190 56.400 -0.162 0.000 0.801 173 E CB -0.252 29.397 29.700 -0.085 0.000 0.743 173 E HN 0.831 nan 8.360 nan 0.000 0.453 174 H N -0.412 118.505 119.070 -0.255 0.000 2.319 174 H HA -0.165 4.391 4.556 0.001 0.000 0.299 174 H C 2.155 177.303 175.328 -0.301 0.000 1.092 174 H CA 1.947 57.860 56.048 -0.224 0.000 1.302 174 H CB -0.044 29.607 29.762 -0.185 0.000 1.373 174 H HN 0.230 nan 8.280 nan 0.000 0.497 175 I N 0.234 120.688 120.570 -0.193 0.000 2.315 175 I HA -0.214 3.957 4.170 0.001 0.000 0.248 175 I C 1.666 177.307 176.117 -0.794 0.000 1.117 175 I CA 0.802 61.811 61.300 -0.485 0.000 1.404 175 I CB -0.237 37.466 38.000 -0.495 0.000 1.071 175 I HN 0.406 nan 8.210 nan 0.000 0.419 176 I N 0.269 120.522 120.570 -0.528 0.000 2.315 176 I HA -0.227 3.943 4.170 0.001 0.000 0.248 176 I C 2.357 178.289 176.117 -0.308 0.000 1.117 176 I CA 1.364 62.408 61.300 -0.428 0.000 1.404 176 I CB -1.374 36.514 38.000 -0.186 0.000 1.071 176 I HN 0.349 nan 8.210 nan 0.000 0.419 177 E N 0.578 120.644 120.200 -0.224 0.000 2.150 177 E HA -0.224 4.126 4.350 0.001 0.000 0.193 177 E C 2.160 178.721 176.600 -0.066 0.000 0.985 177 E CA 0.803 57.130 56.400 -0.121 0.000 0.814 177 E CB -0.036 29.581 29.700 -0.138 0.000 0.752 177 E HN 0.391 nan 8.360 nan 0.000 0.466 178 K N 0.335 120.645 120.400 -0.149 0.000 2.057 178 K HA -0.182 4.139 4.320 0.001 0.000 0.207 178 K C 1.747 178.441 176.600 0.157 0.000 1.049 178 K CA 1.244 57.580 56.287 0.083 0.000 0.931 178 K CB -0.061 32.450 32.500 0.019 0.000 0.714 178 K HN 0.092 nan 8.250 nan 0.000 0.440 179 Y N 1.451 121.556 120.300 -0.324 0.000 2.293 179 Y HA -0.140 4.410 4.550 0.001 0.000 0.291 179 Y C 2.562 178.350 175.900 -0.187 0.000 1.137 179 Y CA 0.715 58.436 58.100 -0.631 0.000 1.202 179 Y CB -0.830 36.703 38.460 -1.545 0.000 0.990 179 Y HN 0.250 nan 8.280 nan 0.000 0.537 180 Q N -0.367 119.484 119.800 0.086 0.000 2.061 180 Q HA -0.248 4.093 4.340 0.001 0.000 0.204 180 Q C 2.267 178.441 176.000 0.290 0.000 0.984 180 Q CA 2.091 58.081 55.803 0.313 0.000 0.846 180 Q CB -0.788 28.080 28.738 0.217 0.000 0.902 180 Q HN 0.659 nan 8.270 nan 0.000 0.421 181 W N 1.771 123.124 121.300 0.088 0.000 2.335 181 W HA -0.211 4.450 4.660 0.001 0.000 0.311 181 W C 1.843 178.420 176.519 0.096 0.000 1.213 181 W CA 2.084 59.468 57.345 0.064 0.000 1.274 181 W CB -0.594 28.869 29.460 0.004 0.000 1.148 181 W HN 0.221 nan 8.180 nan 0.000 0.498 182 Q N -0.621 118.900 119.800 -0.465 0.000 2.170 182 Q HA -0.211 4.129 4.340 0.001 0.000 0.203 182 Q C 2.205 178.091 176.000 -0.190 0.000 0.976 182 Q CA 1.677 57.078 55.803 -0.669 0.000 0.858 182 Q CB -0.371 28.159 28.738 -0.348 0.000 0.907 182 Q HN 0.325 nan 8.270 nan 0.000 0.433 183 M N -0.261 119.442 119.600 0.170 0.000 2.193 183 M HA -0.068 4.412 4.480 0.001 0.000 0.265 183 M C 2.049 178.549 176.300 0.333 0.000 1.071 183 M CA 1.249 56.783 55.300 0.391 0.000 1.140 183 M CB -0.791 32.082 32.600 0.454 0.000 1.369 183 M HN 0.127 nan 8.290 nan 0.000 0.423 184 R N 0.286 120.920 120.500 0.224 0.000 2.117 184 R HA -0.137 4.203 4.340 0.001 0.000 0.243 184 R C 2.090 178.482 176.300 0.153 0.000 1.143 184 R CA 1.732 57.952 56.100 0.200 0.000 0.968 184 R CB -0.209 30.219 30.300 0.214 0.000 0.863 184 R HN 0.360 nan 8.270 nan 0.000 0.444 185 A N 0.011 122.846 122.820 0.025 0.000 2.024 185 A HA -0.159 4.161 4.320 0.001 0.000 0.220 185 A C 1.802 179.337 177.584 -0.081 0.000 1.164 185 A CA 1.151 53.155 52.037 -0.055 0.000 0.643 185 A CB -0.651 18.195 19.000 -0.257 0.000 0.806 185 A HN 0.356 nan 8.150 nan 0.000 0.451 186 F N -0.582 119.378 119.950 0.017 0.000 2.250 186 F HA -0.038 4.489 4.527 0.001 0.000 0.301 186 F C 1.378 177.204 175.800 0.043 0.000 1.077 186 F CA 1.140 59.152 58.000 0.019 0.000 1.348 186 F CB -0.096 38.912 39.000 0.013 0.000 1.040 186 F HN 0.091 nan 8.300 nan 0.000 0.509 187 L N -0.543 120.813 121.223 0.223 0.000 3.267 187 L HA 0.231 4.571 4.340 0.001 0.000 0.289 187 L C 0.032 176.980 176.870 0.131 0.000 1.260 187 L CA -0.385 54.554 54.840 0.166 0.000 1.034 187 L CB 0.013 42.167 42.059 0.159 0.000 1.413 187 L HN -0.122 nan 8.230 nan 0.000 0.594 188 Q N 1.692 121.563 119.800 0.118 0.000 2.304 188 Q HA 0.125 4.465 4.340 0.001 0.000 0.260 188 Q C 0.003 176.055 176.000 0.088 0.000 0.965 188 Q CA 0.124 55.989 55.803 0.104 0.000 0.898 188 Q CB 0.867 29.671 28.738 0.109 0.000 1.196 188 Q HN 0.189 nan 8.270 nan 0.000 0.402 189 N N 2.103 120.850 118.700 0.078 0.000 2.492 189 N HA 0.201 4.941 4.740 0.001 0.000 0.262 189 N C -1.164 174.380 175.510 0.057 0.000 1.202 189 N CA 0.410 53.500 53.050 0.066 0.000 0.926 189 N CB 0.656 39.178 38.487 0.057 0.000 1.078 189 N HN 0.750 nan 8.380 nan 0.000 0.454 190 T N 0.447 115.033 114.554 0.053 0.000 2.916 190 T HA 0.493 4.843 4.350 0.001 0.000 0.292 190 T C -1.931 172.792 174.700 0.037 0.000 1.064 190 T CA -1.638 60.488 62.100 0.044 0.000 1.011 190 T CB 1.483 70.379 68.868 0.047 0.000 1.152 190 T HN 0.215 nan 8.240 nan 0.000 0.510 191 P HA -0.068 nan 4.420 nan 0.000 0.217 191 P C 1.488 178.804 177.300 0.027 0.000 1.148 191 P CA 1.499 64.614 63.100 0.025 0.000 0.828 191 P CB -0.138 31.574 31.700 0.020 0.000 0.783 192 T N -6.434 108.139 114.554 0.031 0.000 3.060 192 T HA 0.140 4.490 4.350 0.001 0.000 0.249 192 T C 0.153 174.877 174.700 0.041 0.000 1.079 192 T CA -0.011 62.109 62.100 0.033 0.000 1.013 192 T CB -0.063 68.824 68.868 0.032 0.000 0.975 192 T HN -0.091 nan 8.240 nan 0.000 0.518 193 D N 0.866 121.295 120.400 0.048 0.000 2.614 193 D HA 0.234 4.874 4.640 0.001 0.000 0.203 193 D C -2.547 173.795 176.300 0.070 0.000 1.312 193 D CA -1.609 52.429 54.000 0.064 0.000 0.889 193 D CB 2.289 43.136 40.800 0.079 0.000 1.615 193 D HN -0.182 nan 8.370 nan 0.000 0.567 194 P HA -0.045 nan 4.420 nan 0.000 0.230 194 P C -0.304 177.055 177.300 0.098 0.000 1.158 194 P CA 0.221 63.365 63.100 0.073 0.000 0.769 194 P CB 0.092 31.829 31.700 0.062 0.000 0.807 195 N N 0.298 119.071 118.700 0.122 0.000 2.669 195 N HA -0.123 4.617 4.740 0.001 0.000 0.266 195 N C 0.929 176.531 175.510 0.153 0.000 1.024 195 N CA 1.308 54.444 53.050 0.144 0.000 0.766 195 N CB -1.882 36.678 38.487 0.120 0.000 0.898 195 N HN 0.388 nan 8.380 nan 0.000 0.548 196 T N -3.575 111.093 114.554 0.190 0.000 3.072 196 T HA 0.169 4.520 4.350 0.001 0.000 0.266 196 T C 1.547 176.351 174.700 0.173 0.000 1.127 196 T CA 1.205 63.410 62.100 0.174 0.000 1.107 196 T CB 0.152 69.128 68.868 0.180 0.000 0.910 196 T HN 0.887 nan 8.240 nan 0.000 0.513 197 G N 1.371 110.272 108.800 0.168 0.000 2.141 197 G HA2 -0.319 3.641 3.960 0.001 0.000 0.242 197 G HA3 -0.319 3.641 3.960 0.001 0.000 0.242 197 G C 0.475 175.393 174.900 0.030 0.000 0.982 197 G CA 0.327 45.470 45.100 0.072 0.000 0.662 197 G HN 0.774 nan 8.290 nan 0.000 0.527 198 F N 1.849 121.822 119.950 0.038 0.000 2.161 198 F HA -0.089 4.438 4.527 0.001 0.000 0.300 198 F C 2.091 177.908 175.800 0.028 0.000 1.089 198 F CA 1.770 59.788 58.000 0.030 0.000 1.282 198 F CB -0.373 38.644 39.000 0.027 0.000 1.010 198 F HN 0.248 nan 8.300 nan 0.000 0.485 199 D N 2.269 121.938 120.400 -1.218 0.000 2.219 199 D HA -0.205 4.435 4.640 0.001 0.000 0.205 199 D C 1.696 177.787 176.300 -0.349 0.000 0.970 199 D CA 1.786 55.225 54.000 -0.934 0.000 0.851 199 D CB -0.887 39.343 40.800 -0.950 0.000 0.943 199 D HN 0.677 nan 8.370 nan 0.000 0.488 200 I N -3.360 117.073 120.570 -0.229 0.000 3.956 200 I HA 0.309 4.480 4.170 0.001 0.000 0.333 200 I C 0.531 176.612 176.117 -0.061 0.000 1.302 200 I CA -0.266 60.967 61.300 -0.112 0.000 1.122 200 I CB -0.129 37.817 38.000 -0.090 0.000 1.013 200 I HN -0.230 nan 8.210 nan 0.000 0.405 201 N N 2.058 120.731 118.700 -0.045 0.000 2.588 201 N HA 0.104 4.845 4.740 0.001 0.000 0.298 201 N C 0.051 175.577 175.510 0.027 0.000 1.718 201 N CA -0.287 52.764 53.050 0.003 0.000 0.888 201 N CB -0.228 38.274 38.487 0.025 0.000 1.389 201 N HN 0.224 nan 8.380 nan 0.000 0.491 202 N N 0.635 119.344 118.700 0.015 0.000 2.735 202 N HA -0.190 4.551 4.740 0.001 0.000 0.248 202 N C 0.758 176.317 175.510 0.081 0.000 1.083 202 N CA 1.715 54.786 53.050 0.035 0.000 0.703 202 N CB -1.317 37.185 38.487 0.026 0.000 1.005 202 N HN 0.703 nan 8.380 nan 0.000 0.550 203 G N -1.764 107.122 108.800 0.142 0.000 2.176 203 G HA2 -0.331 3.629 3.960 0.001 0.000 0.253 203 G HA3 -0.331 3.629 3.960 0.001 0.000 0.253 203 G C -0.046 174.985 174.900 0.217 0.000 0.979 203 G CA 0.722 45.977 45.100 0.258 0.000 0.641 203 G HN 0.608 nan 8.290 nan 0.000 0.530 204 K N 0.988 121.483 120.400 0.157 0.000 2.164 204 K HA 0.526 4.847 4.320 0.001 0.000 0.258 204 K C -2.695 173.987 176.600 0.137 0.000 0.951 204 K CA -2.199 54.159 56.287 0.119 0.000 0.844 204 K CB 1.987 34.530 32.500 0.073 0.000 1.099 204 K HN -0.038 nan 8.250 nan 0.000 0.435 205 P HA -0.024 nan 4.420 nan 0.000 0.268 205 P C -0.636 176.715 177.300 0.086 0.000 1.205 205 P CA -0.359 62.812 63.100 0.117 0.000 0.771 205 P CB 0.485 32.238 31.700 0.087 0.000 0.858 206 V N 4.686 124.651 119.914 0.085 0.000 2.470 206 V HA 0.580 4.700 4.120 0.001 0.000 0.276 206 V C -0.648 175.481 176.094 0.058 0.000 1.040 206 V CA 0.641 62.980 62.300 0.066 0.000 1.008 206 V CB -0.533 31.329 31.823 0.066 0.000 0.990 206 V HN 0.878 nan 8.190 nan 0.000 0.477 207 P HA 0.000 nan 4.420 nan 0.000 0.216 207 P CA 0.000 nan 63.100 nan 0.000 0.800 207 P CB 0.000 nan 31.700 nan 0.000 0.726