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 3e0j_1_H DATA FIRST_RESID 2 DATA SEQUENCE ADQLYLENID EFVTDQNKIV TYKWLSYTLG VHVNQAKQML YDYVERKRKE DATA SEQUENCE NSGAQLHVTY LVSGSLIQNG HSCHKVAVVR EDKLEAVKSK LAVTASIHVY DATA SEQUENCE SIQKAMLKDS GPLFNTDYDI LKSNLQNCSK FSAIQCAAAV PRA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.607 177.584 0.038 0.000 1.274 2 A CA 0.000 52.062 52.037 0.042 0.000 0.836 2 A CB 0.000 19.029 19.000 0.049 0.000 0.831 3 D N -0.120 120.304 120.400 0.039 0.000 2.127 3 D HA -0.293 4.347 4.640 -0.000 0.000 0.190 3 D C 1.353 177.375 176.300 -0.463 0.000 1.000 3 D CA 2.335 56.280 54.000 -0.092 0.000 0.839 3 D CB -0.542 40.266 40.800 0.014 0.000 0.955 3 D HN 0.329 nan 8.370 nan 0.000 0.446 4 Q N -0.251 119.398 119.800 -0.252 0.000 2.389 4 Q HA -0.103 4.237 4.340 -0.000 0.000 0.213 4 Q C 1.951 177.812 176.000 -0.231 0.000 0.989 4 Q CA 0.584 56.245 55.803 -0.237 0.000 0.891 4 Q CB -0.485 28.180 28.738 -0.122 0.000 0.923 4 Q HN 0.427 nan 8.270 nan 0.000 0.455 5 L N -0.571 120.539 121.223 -0.189 0.000 1.993 5 L HA -0.120 4.220 4.340 -0.000 0.000 0.206 5 L C 1.989 178.811 176.870 -0.079 0.000 1.074 5 L CA 2.001 56.783 54.840 -0.096 0.000 0.746 5 L CB -1.348 40.703 42.059 -0.013 0.000 0.896 5 L HN 0.481 nan 8.230 nan 0.000 0.435 6 Y N -1.333 118.974 120.300 0.012 0.000 2.384 6 Y HA -0.140 4.410 4.550 -0.000 0.000 0.289 6 Y C 2.005 177.926 175.900 0.036 0.000 1.152 6 Y CA 1.228 59.340 58.100 0.020 0.000 1.258 6 Y CB -1.411 37.073 38.460 0.040 0.000 0.979 6 Y HN 0.181 nan 8.280 nan 0.000 0.549 7 L N 0.489 121.530 121.223 -0.305 0.000 2.005 7 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 7 L C 2.584 179.479 176.870 0.043 0.000 1.072 7 L CA 1.834 56.637 54.840 -0.061 0.000 0.744 7 L CB -0.536 41.393 42.059 -0.218 0.000 0.895 7 L HN 0.256 nan 8.230 nan 0.000 0.433 8 E N 0.006 120.175 120.200 -0.052 0.000 2.038 8 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 8 E C 1.940 178.461 176.600 -0.132 0.000 1.000 8 E CA 1.177 57.543 56.400 -0.056 0.000 0.803 8 E CB -0.276 29.378 29.700 -0.077 0.000 0.750 8 E HN 0.454 nan 8.360 nan 0.000 0.448 9 N N 1.095 119.688 118.700 -0.179 0.000 2.049 9 N HA -0.223 4.517 4.740 -0.000 0.000 0.198 9 N C 2.024 177.144 175.510 -0.650 0.000 1.030 9 N CA 1.437 54.235 53.050 -0.420 0.000 0.870 9 N CB -0.384 37.974 38.487 -0.214 0.000 1.045 9 N HN 0.209 nan 8.380 nan 0.000 0.434 10 I N 0.833 121.280 120.570 -0.204 0.000 2.226 10 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 10 I C 2.081 178.085 176.117 -0.189 0.000 1.100 10 I CA 1.008 62.243 61.300 -0.108 0.000 1.374 10 I CB -0.330 37.524 38.000 -0.244 0.000 1.057 10 I HN 0.025 nan 8.210 nan 0.000 0.413 11 D N 1.180 121.544 120.400 -0.059 0.000 2.087 11 D HA -0.212 4.428 4.640 -0.000 0.000 0.192 11 D C 2.063 178.360 176.300 -0.006 0.000 0.993 11 D CA 1.488 55.544 54.000 0.093 0.000 0.828 11 D CB -0.116 40.785 40.800 0.169 0.000 0.968 11 D HN 0.287 nan 8.370 nan 0.000 0.448 12 E N -0.923 119.213 120.200 -0.107 0.000 2.187 12 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 12 E C 2.227 178.828 176.600 0.001 0.000 1.004 12 E CA 0.834 57.169 56.400 -0.109 0.000 0.813 12 E CB -0.205 29.359 29.700 -0.227 0.000 0.736 12 E HN 0.438 nan 8.360 nan 0.000 0.468 13 F N -0.299 119.649 119.950 -0.002 0.000 2.074 13 F HA -0.192 4.335 4.527 -0.000 0.000 0.293 13 F C 2.297 178.045 175.800 -0.088 0.000 1.116 13 F CA 0.397 58.379 58.000 -0.030 0.000 1.212 13 F CB -0.206 38.784 39.000 -0.016 0.000 0.998 13 F HN -0.091 nan 8.300 nan 0.000 0.471 14 V N 0.245 120.225 119.914 0.110 0.000 2.221 14 V HA -0.276 3.844 4.120 -0.000 0.000 0.240 14 V C 2.498 178.613 176.094 0.035 0.000 1.041 14 V CA 2.382 64.695 62.300 0.021 0.000 0.991 14 V CB -1.472 30.349 31.823 -0.004 0.000 0.634 14 V HN 0.488 nan 8.190 nan 0.000 0.450 15 T N -1.530 113.058 114.554 0.057 0.000 2.643 15 T HA -0.241 4.109 4.350 -0.000 0.000 0.264 15 T C 1.670 176.390 174.700 0.034 0.000 1.045 15 T CA 1.879 64.007 62.100 0.048 0.000 1.155 15 T CB -0.581 68.325 68.868 0.063 0.000 0.863 15 T HN 0.432 nan 8.240 nan 0.000 0.420 16 D N 1.280 121.703 120.400 0.038 0.000 2.085 16 D HA -0.046 4.594 4.640 -0.000 0.000 0.199 16 D C 2.555 178.879 176.300 0.041 0.000 0.981 16 D CA 1.158 55.177 54.000 0.033 0.000 0.834 16 D CB -0.203 40.612 40.800 0.026 0.000 0.992 16 D HN 0.563 nan 8.370 nan 0.000 0.457 17 Q N 0.100 119.939 119.800 0.066 0.000 2.311 17 Q HA 0.012 4.352 4.340 -0.000 0.000 0.203 17 Q C -0.128 175.885 176.000 0.022 0.000 0.954 17 Q CA 0.074 55.916 55.803 0.066 0.000 0.885 17 Q CB 0.287 29.106 28.738 0.135 0.000 0.963 17 Q HN 0.221 nan 8.270 nan 0.000 0.471 18 N N 1.540 120.246 118.700 0.010 0.000 2.756 18 N HA -0.127 4.613 4.740 -0.000 0.000 0.248 18 N C -1.174 174.294 175.510 -0.070 0.000 1.062 18 N CA 0.926 53.964 53.050 -0.020 0.000 0.696 18 N CB -0.728 37.753 38.487 -0.010 0.000 0.946 18 N HN 0.297 nan 8.380 nan 0.000 0.548 19 K N 0.524 120.849 120.400 -0.125 0.000 2.156 19 K HA 0.527 4.847 4.320 -0.000 0.000 0.254 19 K C 0.592 176.991 176.600 -0.336 0.000 0.950 19 K CA -0.673 55.445 56.287 -0.281 0.000 0.849 19 K CB 1.661 33.887 32.500 -0.457 0.000 1.100 19 K HN 0.087 nan 8.250 nan 0.000 0.434 20 I N 2.694 123.035 120.570 -0.382 0.000 2.379 20 I HA 0.057 4.227 4.170 -0.000 0.000 0.290 20 I C -0.278 175.550 176.117 -0.480 0.000 1.063 20 I CA -0.655 60.463 61.300 -0.303 0.000 1.351 20 I CB 0.943 38.832 38.000 -0.186 0.000 1.410 20 I HN 0.152 nan 8.210 nan 0.000 0.505 21 V N 5.957 125.678 119.914 -0.323 0.000 2.320 21 V HA 0.198 4.318 4.120 -0.000 0.000 0.265 21 V C 0.563 176.622 176.094 -0.059 0.000 1.048 21 V CA -0.451 61.698 62.300 -0.252 0.000 0.865 21 V CB 0.892 32.631 31.823 -0.141 0.000 1.043 21 V HN 0.842 nan 8.190 nan 0.000 0.474 22 T N 1.401 115.956 114.554 0.002 0.000 2.902 22 T HA 0.420 4.770 4.350 -0.000 0.000 0.283 22 T C 1.061 175.819 174.700 0.097 0.000 1.009 22 T CA -0.335 61.775 62.100 0.017 0.000 1.051 22 T CB 1.182 70.031 68.868 -0.032 0.000 0.999 22 T HN 0.605 nan 8.240 nan 0.000 0.474 23 Y N 1.657 121.845 120.300 -0.188 0.000 2.081 23 Y HA -0.144 4.406 4.550 -0.000 0.000 0.280 23 Y C 2.509 178.325 175.900 -0.141 0.000 1.163 23 Y CA 1.366 59.386 58.100 -0.132 0.000 1.135 23 Y CB -0.443 37.938 38.460 -0.132 0.000 0.970 23 Y HN 0.637 nan 8.280 nan 0.000 0.498 24 K N 0.092 119.840 120.400 -1.086 0.000 2.020 24 K HA -0.280 4.040 4.320 -0.000 0.000 0.212 24 K C 2.009 178.389 176.600 -0.368 0.000 1.050 24 K CA 2.230 57.986 56.287 -0.884 0.000 0.929 24 K CB -0.716 31.372 32.500 -0.688 0.000 0.714 24 K HN 0.576 nan 8.250 nan 0.000 0.443 25 W N 1.133 122.262 121.300 -0.284 0.000 2.321 25 W HA -0.267 4.393 4.660 -0.000 0.000 0.306 25 W C 1.786 178.179 176.519 -0.210 0.000 1.217 25 W CA 1.529 58.771 57.345 -0.172 0.000 1.257 25 W CB -0.373 28.984 29.460 -0.171 0.000 1.145 25 W HN 0.195 nan 8.180 nan 0.000 0.509 26 L N 0.452 121.677 121.223 0.004 0.000 2.093 26 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 26 L C 2.766 179.417 176.870 -0.364 0.000 1.085 26 L CA 2.453 57.216 54.840 -0.129 0.000 0.755 26 L CB -1.438 40.661 42.059 0.066 0.000 0.904 26 L HN 0.073 nan 8.230 nan 0.000 0.435 27 S N -1.232 114.204 115.700 -0.440 0.000 2.359 27 S HA -0.284 4.186 4.470 -0.000 0.000 0.222 27 S C 2.070 176.110 174.600 -0.934 0.000 1.038 27 S CA 1.933 59.714 58.200 -0.698 0.000 1.051 27 S CB -0.551 62.170 63.200 -0.797 0.000 0.944 27 S HN 0.540 nan 8.310 nan 0.000 0.433 28 Y N 1.744 121.637 120.300 -0.678 0.000 2.200 28 Y HA -0.025 4.525 4.550 -0.000 0.000 0.290 28 Y C 3.074 178.638 175.900 -0.560 0.000 1.137 28 Y CA 1.484 59.248 58.100 -0.560 0.000 1.163 28 Y CB -1.323 36.917 38.460 -0.367 0.000 0.988 28 Y HN 0.283 nan 8.280 nan 0.000 0.518 29 T N 0.254 114.454 114.554 -0.589 0.000 2.708 29 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 29 T C 1.798 176.302 174.700 -0.327 0.000 1.037 29 T CA 1.501 63.213 62.100 -0.647 0.000 1.146 29 T CB -0.477 67.627 68.868 -1.274 0.000 0.865 29 T HN 0.217 nan 8.240 nan 0.000 0.435 30 L N 0.070 121.123 121.223 -0.283 0.000 2.567 30 L HA 0.321 4.661 4.340 -0.000 0.000 0.225 30 L C 1.443 178.204 176.870 -0.181 0.000 1.119 30 L CA 0.050 54.807 54.840 -0.137 0.000 0.871 30 L CB -0.355 41.668 42.059 -0.060 0.000 1.036 30 L HN 0.429 nan 8.230 nan 0.000 0.459 31 G N 1.480 110.063 108.800 -0.361 0.000 2.353 31 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.294 31 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.294 31 G C -0.385 174.295 174.900 -0.366 0.000 1.077 31 G CA 0.115 44.987 45.100 -0.379 0.000 1.098 31 G HN 0.113 nan 8.290 nan 0.000 0.511 32 V N 1.043 120.530 119.914 -0.712 0.000 2.876 32 V HA 0.500 4.620 4.120 -0.000 0.000 0.312 32 V C 0.716 176.647 176.094 -0.272 0.000 1.085 32 V CA -1.631 60.487 62.300 -0.304 0.000 0.945 32 V CB 1.906 33.611 31.823 -0.196 0.000 1.017 32 V HN 0.602 nan 8.190 nan 0.000 0.428 33 H N 1.864 120.911 119.070 -0.039 0.000 3.173 33 H HA -0.042 4.514 4.556 -0.000 0.000 0.311 33 H C 1.203 176.483 175.328 -0.080 0.000 0.972 33 H CA 1.497 57.561 56.048 0.026 0.000 1.384 33 H CB 1.233 31.006 29.762 0.018 0.000 1.349 33 H HN 0.522 nan 8.280 nan 0.000 0.582 34 V N 5.489 125.462 119.914 0.098 0.000 2.370 34 V HA -0.366 3.754 4.120 -0.000 0.000 0.252 34 V C 1.751 177.989 176.094 0.239 0.000 1.068 34 V CA 2.503 64.852 62.300 0.081 0.000 1.061 34 V CB -0.202 31.627 31.823 0.010 0.000 0.656 34 V HN 0.710 nan 8.190 nan 0.000 0.455 35 N N -0.342 118.610 118.700 0.420 0.000 2.109 35 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 35 N C 1.797 177.259 175.510 -0.079 0.000 1.034 35 N CA 1.737 54.796 53.050 0.015 0.000 0.846 35 N CB -0.555 37.818 38.487 -0.190 0.000 1.010 35 N HN 0.665 nan 8.380 nan 0.000 0.425 36 Q N 0.388 120.115 119.800 -0.121 0.000 2.308 36 Q HA -0.080 4.260 4.340 -0.000 0.000 0.209 36 Q C 1.630 177.561 176.000 -0.116 0.000 0.985 36 Q CA 1.459 57.183 55.803 -0.131 0.000 0.881 36 Q CB -0.028 28.640 28.738 -0.116 0.000 0.917 36 Q HN 0.378 nan 8.270 nan 0.000 0.443 37 A N 0.862 123.642 122.820 -0.067 0.000 1.898 37 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 37 A C 1.882 179.461 177.584 -0.008 0.000 1.181 37 A CA 1.492 53.489 52.037 -0.067 0.000 0.620 37 A CB -0.252 18.703 19.000 -0.075 0.000 0.819 37 A HN 0.358 nan 8.150 nan 0.000 0.442 38 K N -0.230 120.178 120.400 0.013 0.000 2.026 38 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 38 K C 2.256 178.879 176.600 0.039 0.000 1.048 38 K CA 1.663 57.958 56.287 0.012 0.000 0.929 38 K CB -0.286 32.112 32.500 -0.171 0.000 0.713 38 K HN 0.577 nan 8.250 nan 0.000 0.439 39 Q N 0.375 120.164 119.800 -0.018 0.000 2.181 39 Q HA -0.143 4.197 4.340 -0.000 0.000 0.205 39 Q C 2.151 178.192 176.000 0.068 0.000 0.980 39 Q CA 1.385 57.196 55.803 0.013 0.000 0.862 39 Q CB -0.149 28.551 28.738 -0.063 0.000 0.905 39 Q HN 0.358 nan 8.270 nan 0.000 0.429 40 M N 0.126 119.696 119.600 -0.050 0.000 2.086 40 M HA -0.176 4.304 4.480 -0.000 0.000 0.261 40 M C 2.030 178.413 176.300 0.138 0.000 1.067 40 M CA 1.378 56.610 55.300 -0.113 0.000 1.116 40 M CB -0.067 32.352 32.600 -0.300 0.000 1.348 40 M HN 0.234 nan 8.290 nan 0.000 0.407 41 L N -1.395 119.907 121.223 0.131 0.000 2.042 41 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 41 L C 2.532 179.540 176.870 0.230 0.000 1.076 41 L CA 1.744 56.688 54.840 0.174 0.000 0.749 41 L CB -1.147 40.979 42.059 0.112 0.000 0.893 41 L HN 0.343 nan 8.230 nan 0.000 0.432 42 Y N 1.409 121.774 120.300 0.107 0.000 2.053 42 Y HA -0.386 4.164 4.550 -0.000 0.000 0.277 42 Y C 2.374 178.361 175.900 0.144 0.000 1.159 42 Y CA 2.277 60.445 58.100 0.115 0.000 1.125 42 Y CB -0.413 38.106 38.460 0.097 0.000 0.969 42 Y HN 0.284 nan 8.280 nan 0.000 0.492 43 D N -1.416 119.172 120.400 0.314 0.000 2.104 43 D HA -0.313 4.327 4.640 -0.000 0.000 0.194 43 D C 2.134 178.516 176.300 0.137 0.000 0.994 43 D CA 1.672 55.810 54.000 0.230 0.000 0.830 43 D CB -0.618 40.402 40.800 0.367 0.000 0.959 43 D HN 0.534 nan 8.370 nan 0.000 0.452 44 Y N 0.511 120.887 120.300 0.126 0.000 2.165 44 Y HA -0.220 4.330 4.550 -0.000 0.000 0.286 44 Y C 2.103 178.004 175.900 0.001 0.000 1.155 44 Y CA 2.057 60.208 58.100 0.084 0.000 1.164 44 Y CB -0.449 38.088 38.460 0.127 0.000 0.978 44 Y HN 0.079 nan 8.280 nan 0.000 0.513 45 V N -1.683 118.260 119.914 0.048 0.000 2.307 45 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 45 V C 2.037 178.012 176.094 -0.198 0.000 1.045 45 V CA 2.050 64.304 62.300 -0.077 0.000 1.024 45 V CB -0.929 30.889 31.823 -0.009 0.000 0.651 45 V HN 0.415 nan 8.190 nan 0.000 0.449 46 E N 0.383 120.439 120.200 -0.240 0.000 2.065 46 E HA -0.253 4.097 4.350 -0.000 0.000 0.201 46 E C 2.473 178.972 176.600 -0.167 0.000 1.016 46 E CA 2.085 58.357 56.400 -0.213 0.000 0.818 46 E CB -0.257 29.296 29.700 -0.246 0.000 0.749 46 E HN 0.532 nan 8.360 nan 0.000 0.453 47 R N 0.951 121.343 120.500 -0.181 0.000 2.113 47 R HA -0.155 4.185 4.340 -0.000 0.000 0.231 47 R C 2.278 178.444 176.300 -0.222 0.000 1.129 47 R CA 1.295 57.287 56.100 -0.180 0.000 0.915 47 R CB -1.078 29.105 30.300 -0.195 0.000 0.837 47 R HN 0.014 nan 8.270 nan 0.000 0.430 48 K N 0.649 120.828 120.400 -0.368 0.000 2.228 48 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 48 K C 2.076 178.565 176.600 -0.185 0.000 1.045 48 K CA 1.285 57.375 56.287 -0.328 0.000 0.931 48 K CB 0.009 32.200 32.500 -0.516 0.000 0.727 48 K HN 0.000 nan 8.250 nan 0.000 0.458 49 R N 0.148 120.552 120.500 -0.159 0.000 2.075 49 R HA 0.036 4.376 4.340 -0.000 0.000 0.226 49 R C 2.023 178.279 176.300 -0.074 0.000 1.114 49 R CA 1.273 57.316 56.100 -0.094 0.000 0.972 49 R CB -0.229 30.026 30.300 -0.076 0.000 0.869 49 R HN 0.253 nan 8.270 nan 0.000 0.437 50 K N 0.596 120.948 120.400 -0.080 0.000 2.031 50 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 50 K C 2.005 178.570 176.600 -0.058 0.000 1.049 50 K CA 0.980 57.233 56.287 -0.058 0.000 0.939 50 K CB -0.096 32.372 32.500 -0.053 0.000 0.717 50 K HN 0.217 nan 8.250 nan 0.000 0.438 51 E N 1.222 121.376 120.200 -0.076 0.000 2.019 51 E HA -0.280 4.070 4.350 -0.000 0.000 0.208 51 E C 2.020 178.586 176.600 -0.056 0.000 1.030 51 E CA 1.595 57.953 56.400 -0.071 0.000 0.856 51 E CB -0.030 29.612 29.700 -0.096 0.000 0.781 51 E HN 0.180 nan 8.360 nan 0.000 0.471 52 N N -0.762 117.901 118.700 -0.061 0.000 2.290 52 N HA -0.065 4.675 4.740 -0.000 0.000 0.179 52 N C 0.275 175.763 175.510 -0.036 0.000 1.016 52 N CA 1.261 54.284 53.050 -0.046 0.000 0.871 52 N CB 0.349 38.808 38.487 -0.047 0.000 0.987 52 N HN 0.127 nan 8.380 nan 0.000 0.431 53 S N -2.095 113.582 115.700 -0.038 0.000 3.127 53 S HA -0.147 4.323 4.470 -0.000 0.000 0.281 53 S C 0.589 175.177 174.600 -0.019 0.000 1.293 53 S CA 0.967 59.151 58.200 -0.026 0.000 1.156 53 S CB -1.694 61.493 63.200 -0.021 0.000 1.389 53 S HN 0.754 nan 8.310 nan 0.000 0.672 54 G N -0.601 108.184 108.800 -0.025 0.000 5.005 54 G HA2 0.504 4.464 3.960 -0.000 0.000 0.222 54 G HA3 0.504 4.464 3.960 -0.000 0.000 0.222 54 G C -0.299 174.583 174.900 -0.030 0.000 1.437 54 G CA 0.418 45.507 45.100 -0.020 0.000 0.894 54 G HN 1.034 nan 8.290 nan 0.000 0.394 55 A N 0.269 123.065 122.820 -0.040 0.000 2.388 55 A HA 0.609 4.929 4.320 -0.000 0.000 0.257 55 A C 0.747 178.292 177.584 -0.066 0.000 1.095 55 A CA -0.216 51.794 52.037 -0.046 0.000 0.791 55 A CB 0.524 19.494 19.000 -0.050 0.000 1.029 55 A HN 0.468 nan 8.150 nan 0.000 0.489 56 Q N 1.231 120.986 119.800 -0.075 0.000 2.546 56 Q HA 0.231 4.571 4.340 -0.000 0.000 0.237 56 Q C -1.358 174.532 176.000 -0.183 0.000 1.333 56 Q CA 0.209 55.928 55.803 -0.140 0.000 0.877 56 Q CB -0.363 28.314 28.738 -0.101 0.000 1.629 56 Q HN 0.546 nan 8.270 nan 0.000 0.549 57 L N 3.668 124.755 121.223 -0.227 0.000 2.436 57 L HA 0.441 4.781 4.340 -0.000 0.000 0.268 57 L C -1.816 174.965 176.870 -0.148 0.000 0.974 57 L CA -0.478 54.277 54.840 -0.143 0.000 0.826 57 L CB 2.195 44.253 42.059 -0.001 0.000 1.291 57 L HN 0.544 nan 8.230 nan 0.000 0.406 58 H N 3.308 122.412 119.070 0.058 0.000 2.489 58 H HA 0.782 5.338 4.556 -0.000 0.000 0.343 58 H C -0.989 174.370 175.328 0.052 0.000 1.086 58 H CA -0.975 55.106 56.048 0.055 0.000 1.198 58 H CB 2.168 31.956 29.762 0.045 0.000 1.490 58 H HN 0.417 nan 8.280 nan 0.000 0.504 59 V N 2.171 122.205 119.914 0.200 0.000 2.919 59 V HA 0.488 4.608 4.120 -0.000 0.000 0.316 59 V C -0.112 176.032 176.094 0.083 0.000 1.077 59 V CA -0.733 61.614 62.300 0.078 0.000 0.977 59 V CB 2.159 33.982 31.823 0.001 0.000 1.039 59 V HN 0.980 nan 8.190 nan 0.000 0.441 60 T N -0.013 114.531 114.554 -0.015 0.000 2.912 60 T HA 0.776 5.126 4.350 -0.000 0.000 0.299 60 T C -1.379 173.312 174.700 -0.015 0.000 1.052 60 T CA -0.586 61.565 62.100 0.085 0.000 0.996 60 T CB 1.435 70.368 68.868 0.109 0.000 1.070 60 T HN 0.328 nan 8.240 nan 0.000 0.465 61 Y N 0.871 121.187 120.300 0.026 0.000 2.587 61 Y HA 0.690 5.240 4.550 -0.000 0.000 0.337 61 Y C -0.166 175.651 175.900 -0.138 0.000 1.065 61 Y CA -1.764 56.323 58.100 -0.022 0.000 1.126 61 Y CB 1.746 40.194 38.460 -0.021 0.000 1.279 61 Y HN 0.807 nan 8.280 nan 0.000 0.489 62 L N 2.642 123.809 121.223 -0.094 0.000 2.287 62 L HA 0.784 5.124 4.340 -0.000 0.000 0.287 62 L C -1.602 175.173 176.870 -0.159 0.000 1.022 62 L CA -0.687 54.011 54.840 -0.237 0.000 0.814 62 L CB 0.533 42.325 42.059 -0.444 0.000 1.217 62 L HN 0.463 nan 8.230 nan 0.000 0.420 63 V N 3.437 123.287 119.914 -0.107 0.000 2.540 63 V HA 0.678 4.798 4.120 -0.000 0.000 0.302 63 V C -0.290 175.750 176.094 -0.091 0.000 1.035 63 V CA -0.440 61.812 62.300 -0.080 0.000 0.873 63 V CB 1.672 33.450 31.823 -0.075 0.000 0.992 63 V HN 0.855 nan 8.190 nan 0.000 0.428 64 S N 2.302 117.955 115.700 -0.079 0.000 2.548 64 S HA 1.001 5.471 4.470 -0.000 0.000 0.276 64 S C -0.370 174.132 174.600 -0.164 0.000 1.129 64 S CA -0.022 58.096 58.200 -0.137 0.000 0.931 64 S CB 2.135 65.320 63.200 -0.025 0.000 1.068 64 S HN 1.643 nan 8.310 nan 0.000 0.480 65 G N 0.541 109.132 108.800 -0.350 0.000 2.428 65 G HA2 0.537 4.497 3.960 -0.000 0.000 0.304 65 G HA3 0.537 4.497 3.960 -0.000 0.000 0.304 65 G C -1.267 173.485 174.900 -0.246 0.000 1.303 65 G CA -0.270 44.701 45.100 -0.214 0.000 0.825 65 G HN 1.125 nan 8.290 nan 0.000 0.484 66 S N -1.048 114.622 115.700 -0.051 0.000 2.537 66 S HA 0.610 5.080 4.470 -0.000 0.000 0.275 66 S C -0.694 173.892 174.600 -0.024 0.000 1.272 66 S CA -0.353 57.850 58.200 0.004 0.000 1.050 66 S CB 0.945 64.176 63.200 0.051 0.000 0.961 66 S HN 1.487 nan 8.310 nan 0.000 0.496 67 L N 6.202 127.417 121.223 -0.013 0.000 2.518 67 L HA 0.581 4.921 4.340 -0.000 0.000 0.262 67 L C -1.580 175.293 176.870 0.006 0.000 0.982 67 L CA -0.417 54.414 54.840 -0.015 0.000 0.873 67 L CB 0.952 42.992 42.059 -0.032 0.000 1.198 67 L HN 0.563 nan 8.230 nan 0.000 0.427 68 I N 4.055 124.629 120.570 0.006 0.000 2.529 68 I HA 0.312 4.481 4.170 -0.000 0.000 0.284 68 I C 1.075 177.197 176.117 0.008 0.000 1.082 68 I CA 0.535 61.843 61.300 0.012 0.000 1.406 68 I CB 1.402 39.402 38.000 -0.000 0.000 1.405 68 I HN 0.723 nan 8.210 nan 0.000 0.548 69 Q N 2.889 122.701 119.800 0.021 0.000 2.514 69 Q HA 0.276 4.616 4.340 -0.000 0.000 0.208 69 Q C -0.228 175.778 176.000 0.009 0.000 0.938 69 Q CA 0.717 56.531 55.803 0.018 0.000 0.892 69 Q CB 0.342 29.099 28.738 0.032 0.000 1.050 69 Q HN 0.624 nan 8.270 nan 0.000 0.595 70 N N -0.677 118.033 118.700 0.017 0.000 2.707 70 N HA 0.374 5.114 4.740 -0.000 0.000 0.249 70 N C -0.562 174.871 175.510 -0.127 0.000 1.299 70 N CA 0.397 53.436 53.050 -0.019 0.000 0.769 70 N CB 1.581 40.083 38.487 0.025 0.000 1.236 70 N HN 0.356 nan 8.380 nan 0.000 0.524 71 G N 0.367 109.077 108.800 -0.151 0.000 2.343 71 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.264 71 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.264 71 G C -0.178 174.524 174.900 -0.330 0.000 0.989 71 G CA 0.532 45.475 45.100 -0.262 0.000 0.627 71 G HN 0.558 nan 8.290 nan 0.000 0.549 72 H N 0.559 119.633 119.070 0.006 0.000 2.519 72 H HA 0.562 5.118 4.556 -0.000 0.000 0.316 72 H C 0.040 175.374 175.328 0.011 0.000 1.065 72 H CA 0.060 56.113 56.048 0.008 0.000 1.264 72 H CB 1.492 31.259 29.762 0.008 0.000 1.413 72 H HN 0.169 nan 8.280 nan 0.000 0.465 73 S N 3.070 118.846 115.700 0.127 0.000 2.455 73 S HA 0.146 4.616 4.470 -0.000 0.000 0.278 73 S C 0.245 174.899 174.600 0.089 0.000 1.216 73 S CA -0.592 57.659 58.200 0.084 0.000 1.055 73 S CB -0.451 62.791 63.200 0.070 0.000 0.939 73 S HN 0.696 nan 8.310 nan 0.000 0.494 74 C N 6.325 125.668 119.300 0.073 0.000 2.351 74 C HA 0.575 5.035 4.460 -0.000 0.000 0.326 74 C C -0.145 174.897 174.990 0.086 0.000 1.272 74 C CA -0.757 58.306 59.018 0.075 0.000 1.650 74 C CB -0.194 27.576 27.740 0.050 0.000 2.257 74 C HN 1.053 nan 8.230 nan 0.000 0.505 75 H N 4.367 123.447 119.070 0.016 0.000 2.646 75 H HA 0.481 5.037 4.556 -0.000 0.000 0.325 75 H C -0.309 175.024 175.328 0.008 0.000 1.075 75 H CA 0.632 56.688 56.048 0.013 0.000 1.421 75 H CB 0.563 30.335 29.762 0.016 0.000 1.461 75 H HN 0.619 nan 8.280 nan 0.000 0.525 76 K N 4.483 124.655 120.400 -0.380 0.000 2.324 76 K HA 0.400 4.720 4.320 -0.000 0.000 0.253 76 K C -1.333 175.095 176.600 -0.287 0.000 0.932 76 K CA -0.972 55.182 56.287 -0.221 0.000 0.799 76 K CB 2.616 35.031 32.500 -0.142 0.000 1.154 76 K HN 0.321 nan 8.250 nan 0.000 0.425 77 V N 1.787 121.634 119.914 -0.111 0.000 2.443 77 V HA 0.639 4.759 4.120 -0.000 0.000 0.293 77 V C -0.764 175.291 176.094 -0.065 0.000 1.021 77 V CA -0.727 61.537 62.300 -0.061 0.000 0.848 77 V CB 1.460 33.311 31.823 0.048 0.000 0.998 77 V HN 0.901 nan 8.190 nan 0.000 0.424 78 A N 4.486 127.250 122.820 -0.094 0.000 2.486 78 A HA 0.864 5.184 4.320 -0.000 0.000 0.300 78 A C -1.172 176.318 177.584 -0.156 0.000 1.048 78 A CA -0.566 51.406 52.037 -0.110 0.000 0.696 78 A CB 2.104 21.049 19.000 -0.090 0.000 1.278 78 A HN 0.556 nan 8.150 nan 0.000 0.405 79 V N 2.759 122.549 119.914 -0.208 0.000 2.364 79 V HA 0.504 4.624 4.120 -0.000 0.000 0.272 79 V C 0.278 176.285 176.094 -0.145 0.000 1.036 79 V CA -0.183 61.941 62.300 -0.292 0.000 0.880 79 V CB 0.822 32.335 31.823 -0.516 0.000 0.991 79 V HN 1.049 nan 8.190 nan 0.000 0.460 80 V N 3.051 122.922 119.914 -0.072 0.000 3.019 80 V HA 0.723 4.843 4.120 -0.000 0.000 0.317 80 V C -0.179 175.939 176.094 0.040 0.000 1.094 80 V CA -1.363 60.925 62.300 -0.019 0.000 1.000 80 V CB 1.841 33.654 31.823 -0.016 0.000 1.060 80 V HN 0.761 nan 8.190 nan 0.000 0.443 81 R N 0.659 121.175 120.500 0.027 0.000 2.490 81 R HA 0.274 4.614 4.340 -0.000 0.000 0.278 81 R C 1.379 177.734 176.300 0.091 0.000 1.069 81 R CA 0.452 56.580 56.100 0.046 0.000 1.080 81 R CB 0.760 31.058 30.300 -0.003 0.000 1.030 81 R HN 1.026 nan 8.270 nan 0.000 0.491 82 E N 2.174 122.468 120.200 0.156 0.000 2.132 82 E HA -0.389 3.961 4.350 -0.000 0.000 0.218 82 E C 0.745 177.386 176.600 0.069 0.000 1.058 82 E CA 2.530 59.057 56.400 0.213 0.000 0.882 82 E CB 0.055 29.897 29.700 0.236 0.000 0.774 82 E HN 0.795 nan 8.360 nan 0.000 0.467 83 D N 0.595 121.017 120.400 0.036 0.000 2.137 83 D HA -0.244 4.396 4.640 -0.000 0.000 0.193 83 D C 1.622 177.908 176.300 -0.024 0.000 0.993 83 D CA 1.248 55.250 54.000 0.002 0.000 0.846 83 D CB -0.684 40.115 40.800 -0.002 0.000 0.990 83 D HN 0.122 nan 8.370 nan 0.000 0.448 84 K N 0.511 120.898 120.400 -0.021 0.000 2.304 84 K HA -0.160 4.160 4.320 -0.000 0.000 0.204 84 K C 2.151 178.719 176.600 -0.054 0.000 1.044 84 K CA 0.201 56.469 56.287 -0.033 0.000 0.932 84 K CB -0.746 31.738 32.500 -0.027 0.000 0.735 84 K HN 0.262 nan 8.250 nan 0.000 0.468 85 L N 2.144 123.320 121.223 -0.077 0.000 2.021 85 L HA -0.229 4.111 4.340 -0.000 0.000 0.215 85 L C 1.938 178.736 176.870 -0.120 0.000 1.074 85 L CA 1.981 56.740 54.840 -0.134 0.000 0.760 85 L CB -0.634 41.245 42.059 -0.300 0.000 0.889 85 L HN 0.108 nan 8.230 nan 0.000 0.433 86 E N 0.241 120.378 120.200 -0.105 0.000 2.051 86 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 86 E C 2.222 178.786 176.600 -0.060 0.000 0.991 86 E CA 1.468 57.820 56.400 -0.080 0.000 0.799 86 E CB -0.744 28.919 29.700 -0.062 0.000 0.748 86 E HN 0.653 nan 8.360 nan 0.000 0.449 87 A N 1.286 124.075 122.820 -0.052 0.000 1.841 87 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 87 A C 2.682 180.239 177.584 -0.045 0.000 1.199 87 A CA 2.130 54.142 52.037 -0.042 0.000 0.621 87 A CB -1.007 17.971 19.000 -0.036 0.000 0.835 87 A HN 0.133 nan 8.150 nan 0.000 0.445 88 V N 0.623 120.506 119.914 -0.051 0.000 2.252 88 V HA -0.335 3.785 4.120 -0.000 0.000 0.249 88 V C 2.549 178.609 176.094 -0.056 0.000 1.056 88 V CA 2.487 64.755 62.300 -0.054 0.000 1.022 88 V CB -0.852 30.935 31.823 -0.060 0.000 0.641 88 V HN 0.666 nan 8.190 nan 0.000 0.445 89 K N 0.480 120.842 120.400 -0.063 0.000 2.173 89 K HA -0.266 4.054 4.320 -0.000 0.000 0.207 89 K C 2.379 178.952 176.600 -0.046 0.000 1.046 89 K CA 2.021 58.273 56.287 -0.059 0.000 0.929 89 K CB -0.199 32.260 32.500 -0.068 0.000 0.720 89 K HN 0.698 nan 8.250 nan 0.000 0.453 90 S N 0.509 116.183 115.700 -0.042 0.000 2.357 90 S HA -0.095 4.375 4.470 -0.000 0.000 0.221 90 S C 1.621 176.203 174.600 -0.031 0.000 1.031 90 S CA 0.840 59.020 58.200 -0.033 0.000 0.982 90 S CB -0.203 62.979 63.200 -0.030 0.000 0.853 90 S HN 0.304 nan 8.310 nan 0.000 0.458 91 K N 1.108 121.488 120.400 -0.033 0.000 2.360 91 K HA 0.066 4.386 4.320 -0.000 0.000 0.201 91 K C 0.256 176.837 176.600 -0.031 0.000 1.046 91 K CA 0.460 56.729 56.287 -0.030 0.000 0.940 91 K CB -0.659 31.822 32.500 -0.032 0.000 0.748 91 K HN 0.435 nan 8.250 nan 0.000 0.465 92 L N 0.349 121.550 121.223 -0.037 0.000 2.397 92 L HA 0.085 4.425 4.340 -0.000 0.000 0.271 92 L C 1.460 178.316 176.870 -0.024 0.000 1.148 92 L CA -0.562 54.256 54.840 -0.037 0.000 0.825 92 L CB 1.084 43.114 42.059 -0.049 0.000 1.117 92 L HN 0.050 nan 8.230 nan 0.000 0.456 93 A N 3.536 126.346 122.820 -0.018 0.000 1.826 93 A HA 0.013 4.333 4.320 -0.000 0.000 0.214 93 A C 0.703 178.284 177.584 -0.004 0.000 1.212 93 A CA 1.036 53.068 52.037 -0.008 0.000 0.605 93 A CB -0.024 18.976 19.000 -0.001 0.000 0.861 93 A HN 0.419 nan 8.150 nan 0.000 0.447 94 V N 0.282 120.197 119.914 0.002 0.000 2.444 94 V HA 0.544 4.664 4.120 -0.000 0.000 0.294 94 V C -0.275 175.824 176.094 0.009 0.000 1.022 94 V CA -0.102 62.204 62.300 0.010 0.000 0.850 94 V CB 1.348 33.185 31.823 0.023 0.000 0.992 94 V HN 0.474 nan 8.190 nan 0.000 0.426 95 T N 5.592 120.148 114.554 0.003 0.000 2.771 95 T HA 0.649 4.999 4.350 -0.000 0.000 0.291 95 T C 0.824 175.538 174.700 0.023 0.000 0.954 95 T CA 0.350 62.450 62.100 -0.001 0.000 1.045 95 T CB 1.437 70.297 68.868 -0.013 0.000 0.917 95 T HN 1.052 nan 8.240 nan 0.000 0.484 96 A N 4.171 127.016 122.820 0.042 0.000 1.920 96 A HA 0.497 4.817 4.320 -0.000 0.000 0.209 96 A C 0.985 178.613 177.584 0.073 0.000 1.229 96 A CA 0.085 52.168 52.037 0.077 0.000 0.671 96 A CB 0.205 19.294 19.000 0.149 0.000 0.886 96 A HN 0.677 nan 8.150 nan 0.000 0.461 97 S N -0.854 114.887 115.700 0.068 0.000 2.538 97 S HA 0.737 5.207 4.470 -0.000 0.000 0.288 97 S C -1.038 173.591 174.600 0.048 0.000 1.108 97 S CA -0.237 58.013 58.200 0.084 0.000 0.971 97 S CB 1.465 64.745 63.200 0.133 0.000 1.041 97 S HN 0.297 nan 8.310 nan 0.000 0.483 98 I N 3.600 124.219 120.570 0.081 0.000 2.586 98 I HA 0.469 4.639 4.170 -0.000 0.000 0.288 98 I C -1.175 175.055 176.117 0.188 0.000 1.147 98 I CA -0.478 60.864 61.300 0.069 0.000 1.047 98 I CB 1.983 40.016 38.000 0.056 0.000 1.244 98 I HN 0.952 nan 8.210 nan 0.000 0.429 99 H N 3.666 122.844 119.070 0.180 0.000 3.024 99 H HA 0.498 5.054 4.556 -0.000 0.000 0.324 99 H C -1.477 173.946 175.328 0.158 0.000 1.347 99 H CA -0.906 55.239 56.048 0.162 0.000 1.182 99 H CB 0.545 30.329 29.762 0.038 0.000 1.889 99 H HN 0.124 nan 8.280 nan 0.000 0.528 100 V N 1.626 121.679 119.914 0.230 0.000 3.032 100 V HA -0.098 4.022 4.120 -0.000 0.000 0.307 100 V C 0.417 176.562 176.094 0.085 0.000 1.097 100 V CA 0.803 63.048 62.300 -0.093 0.000 1.191 100 V CB 0.076 31.871 31.823 -0.046 0.000 0.964 100 V HN 0.881 nan 8.190 nan 0.000 0.494 101 Y N 1.584 121.798 120.300 -0.143 0.000 2.678 101 Y HA 0.271 4.821 4.550 -0.000 0.000 0.274 101 Y C 1.267 177.200 175.900 0.056 0.000 1.114 101 Y CA 0.780 58.845 58.100 -0.059 0.000 1.274 101 Y CB 0.759 39.173 38.460 -0.076 0.000 1.438 101 Y HN 0.795 nan 8.280 nan 0.000 0.493 102 S N -0.297 115.486 115.700 0.138 0.000 2.651 102 S HA 0.679 5.149 4.470 -0.000 0.000 0.279 102 S C -1.320 173.300 174.600 0.034 0.000 1.148 102 S CA -0.747 57.501 58.200 0.079 0.000 0.837 102 S CB 2.213 65.502 63.200 0.148 0.000 1.138 102 S HN 0.081 nan 8.310 nan 0.000 0.478 103 I N 1.360 121.940 120.570 0.017 0.000 2.548 103 I HA 0.427 4.597 4.170 -0.000 0.000 0.287 103 I C -1.541 174.579 176.117 0.006 0.000 1.103 103 I CA -0.437 60.877 61.300 0.024 0.000 1.049 103 I CB 2.189 40.190 38.000 0.003 0.000 1.232 103 I HN 0.679 nan 8.210 nan 0.000 0.429 104 Q N 4.390 124.220 119.800 0.050 0.000 2.416 104 Q HA 0.418 4.758 4.340 -0.000 0.000 0.281 104 Q C 0.092 176.120 176.000 0.047 0.000 1.067 104 Q CA -0.922 54.902 55.803 0.034 0.000 0.809 104 Q CB 2.758 31.528 28.738 0.053 0.000 1.418 104 Q HN 0.388 nan 8.270 nan 0.000 0.411 105 K N 0.552 120.961 120.400 0.016 0.000 2.007 105 K HA 0.220 4.540 4.320 -0.000 0.000 0.206 105 K C -0.000 176.598 176.600 -0.003 0.000 1.047 105 K CA 1.107 57.387 56.287 -0.012 0.000 0.937 105 K CB 0.164 32.661 32.500 -0.006 0.000 0.718 105 K HN 0.680 nan 8.250 nan 0.000 0.438 106 A N 1.249 124.106 122.820 0.062 0.000 2.301 106 A HA 0.320 4.640 4.320 -0.000 0.000 0.312 106 A C -0.280 177.448 177.584 0.239 0.000 1.182 106 A CA -0.551 51.563 52.037 0.129 0.000 0.826 106 A CB 0.534 19.576 19.000 0.070 0.000 1.134 106 A HN 0.398 nan 8.150 nan 0.000 0.501 107 M N 1.872 121.684 119.600 0.354 0.000 2.250 107 M HA 0.280 4.760 4.480 -0.000 0.000 0.325 107 M C -1.005 175.319 176.300 0.040 0.000 1.084 107 M CA 0.497 55.865 55.300 0.113 0.000 1.161 107 M CB 0.099 32.586 32.600 -0.188 0.000 1.481 107 M HN 0.581 nan 8.290 nan 0.000 0.449 108 L N 4.262 125.485 121.223 -0.001 0.000 2.309 108 L HA 0.328 4.668 4.340 -0.000 0.000 0.282 108 L C 0.907 177.773 176.870 -0.006 0.000 1.036 108 L CA -0.814 54.032 54.840 0.011 0.000 0.806 108 L CB 1.351 43.425 42.059 0.025 0.000 1.220 108 L HN 0.811 nan 8.230 nan 0.000 0.429 109 K N 1.024 121.426 120.400 0.003 0.000 1.985 109 K HA -0.087 4.233 4.320 -0.000 0.000 0.210 109 K C 0.185 176.782 176.600 -0.005 0.000 1.047 109 K CA 1.357 57.643 56.287 -0.003 0.000 0.932 109 K CB -0.010 32.491 32.500 0.003 0.000 0.716 109 K HN 0.766 nan 8.250 nan 0.000 0.439 110 D N -1.551 118.852 120.400 0.004 0.000 2.585 110 D HA 0.054 4.694 4.640 -0.000 0.000 0.254 110 D C 0.246 176.555 176.300 0.016 0.000 1.067 110 D CA -0.406 53.596 54.000 0.003 0.000 1.090 110 D CB 1.248 42.048 40.800 0.001 0.000 1.408 110 D HN -0.024 nan 8.370 nan 0.000 0.554 111 S N -1.344 114.365 115.700 0.014 0.000 2.607 111 S HA 0.080 4.550 4.470 -0.000 0.000 0.224 111 S C 1.894 176.539 174.600 0.075 0.000 0.969 111 S CA 0.472 58.693 58.200 0.035 0.000 0.927 111 S CB -0.649 62.553 63.200 0.003 0.000 0.772 111 S HN 0.692 nan 8.310 nan 0.000 0.533 112 G N 4.017 112.852 108.800 0.059 0.000 2.812 112 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 112 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 112 G C -0.204 174.786 174.900 0.150 0.000 1.287 112 G CA 1.428 46.580 45.100 0.087 0.000 0.796 112 G HN 0.566 nan 8.290 nan 0.000 0.649 113 P HA -0.167 nan 4.420 nan 0.000 0.218 113 P C 2.063 179.448 177.300 0.143 0.000 1.152 113 P CA 1.280 64.445 63.100 0.110 0.000 0.857 113 P CB -0.316 31.420 31.700 0.060 0.000 0.787 114 L N -2.817 118.510 121.223 0.174 0.000 2.351 114 L HA -0.178 4.162 4.340 -0.000 0.000 0.220 114 L C 2.534 179.591 176.870 0.312 0.000 1.127 114 L CA 1.171 56.159 54.840 0.246 0.000 0.786 114 L CB -0.707 41.539 42.059 0.311 0.000 0.914 114 L HN -0.031 nan 8.230 nan 0.000 0.443 115 F N 0.731 120.767 119.950 0.143 0.000 2.138 115 F HA -0.060 4.467 4.527 -0.000 0.000 0.283 115 F C 2.205 178.106 175.800 0.168 0.000 1.100 115 F CA 1.201 59.291 58.000 0.150 0.000 1.189 115 F CB -0.597 38.453 39.000 0.083 0.000 1.060 115 F HN 0.024 nan 8.300 nan 0.000 0.492 116 N N -0.184 118.601 118.700 0.142 0.000 2.112 116 N HA -0.296 4.444 4.740 -0.000 0.000 0.200 116 N C 1.646 177.151 175.510 -0.009 0.000 1.011 116 N CA 2.406 55.483 53.050 0.046 0.000 0.891 116 N CB -0.842 37.721 38.487 0.125 0.000 1.060 116 N HN 0.349 nan 8.380 nan 0.000 0.478 117 T N 1.583 116.146 114.554 0.015 0.000 2.555 117 T HA -0.180 4.170 4.350 -0.000 0.000 0.264 117 T C 1.320 176.046 174.700 0.043 0.000 1.083 117 T CA 1.579 63.679 62.100 -0.000 0.000 1.179 117 T CB -0.598 68.240 68.868 -0.050 0.000 0.863 117 T HN 0.231 nan 8.240 nan 0.000 0.412 118 D N -0.149 120.275 120.400 0.040 0.000 2.158 118 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 118 D C 1.813 178.078 176.300 -0.059 0.000 0.995 118 D CA 1.073 55.098 54.000 0.041 0.000 0.846 118 D CB -0.405 40.441 40.800 0.078 0.000 0.941 118 D HN 0.415 nan 8.370 nan 0.000 0.456 119 Y N 2.001 122.061 120.300 -0.400 0.000 2.181 119 Y HA -0.188 4.362 4.550 -0.000 0.000 0.288 119 Y C 1.887 177.656 175.900 -0.219 0.000 1.146 119 Y CA 1.461 59.283 58.100 -0.463 0.000 1.164 119 Y CB -0.158 37.788 38.460 -0.856 0.000 0.982 119 Y HN -0.132 nan 8.280 nan 0.000 0.515 120 D N -0.019 120.263 120.400 -0.196 0.000 2.084 120 D HA -0.201 4.439 4.640 -0.000 0.000 0.194 120 D C 2.194 178.364 176.300 -0.215 0.000 0.990 120 D CA 1.665 55.538 54.000 -0.211 0.000 0.826 120 D CB -0.447 40.322 40.800 -0.053 0.000 0.971 120 D HN 0.392 nan 8.370 nan 0.000 0.453 121 I N 1.071 121.579 120.570 -0.105 0.000 2.399 121 I HA -0.222 3.948 4.170 -0.000 0.000 0.254 121 I C 2.071 177.982 176.117 -0.345 0.000 1.146 121 I CA 0.660 61.862 61.300 -0.163 0.000 1.412 121 I CB -0.237 37.730 38.000 -0.055 0.000 1.076 121 I HN -0.036 nan 8.210 nan 0.000 0.432 122 L N 0.475 121.508 121.223 -0.317 0.000 2.007 122 L HA -0.152 4.188 4.340 -0.000 0.000 0.205 122 L C 2.415 179.058 176.870 -0.379 0.000 1.073 122 L CA 1.779 56.403 54.840 -0.360 0.000 0.744 122 L CB -0.914 41.000 42.059 -0.241 0.000 0.898 122 L HN 0.078 nan 8.230 nan 0.000 0.435 123 K N -0.817 119.317 120.400 -0.443 0.000 2.189 123 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 123 K C 2.278 178.721 176.600 -0.262 0.000 1.046 123 K CA 1.676 57.743 56.287 -0.368 0.000 0.928 123 K CB -0.385 31.857 32.500 -0.429 0.000 0.720 123 K HN 0.432 nan 8.250 nan 0.000 0.458 124 S N 0.401 115.939 115.700 -0.271 0.000 2.470 124 S HA 0.020 4.490 4.470 -0.000 0.000 0.225 124 S C 1.191 175.637 174.600 -0.256 0.000 1.006 124 S CA 0.510 58.575 58.200 -0.225 0.000 0.934 124 S CB 0.102 63.181 63.200 -0.203 0.000 0.778 124 S HN 0.265 nan 8.310 nan 0.000 0.517 125 N N 1.071 119.553 118.700 -0.363 0.000 2.205 125 N HA 0.123 4.863 4.740 -0.000 0.000 0.201 125 N C 1.044 176.386 175.510 -0.281 0.000 1.128 125 N CA -0.065 52.748 53.050 -0.395 0.000 0.867 125 N CB 0.212 38.212 38.487 -0.811 0.000 0.996 125 N HN 0.237 nan 8.380 nan 0.000 0.503 126 L N 2.174 123.258 121.223 -0.232 0.000 2.256 126 L HA -0.292 4.048 4.340 -0.000 0.000 0.218 126 L C 2.428 179.236 176.870 -0.104 0.000 1.089 126 L CA 1.766 56.517 54.840 -0.149 0.000 0.777 126 L CB -0.649 41.333 42.059 -0.128 0.000 0.890 126 L HN 0.199 nan 8.230 nan 0.000 0.439 127 Q N 0.291 120.024 119.800 -0.112 0.000 2.030 127 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 127 Q C 0.967 176.926 176.000 -0.070 0.000 0.986 127 Q CA 2.224 57.977 55.803 -0.083 0.000 0.843 127 Q CB -0.166 28.522 28.738 -0.085 0.000 0.904 127 Q HN 0.692 nan 8.270 nan 0.000 0.420 128 N N -0.848 117.807 118.700 -0.074 0.000 2.727 128 N HA 0.195 4.935 4.740 -0.000 0.000 0.252 128 N C -0.259 175.258 175.510 0.012 0.000 1.283 128 N CA -0.316 52.703 53.050 -0.052 0.000 0.782 128 N CB 0.234 38.670 38.487 -0.085 0.000 1.199 128 N HN 0.338 nan 8.380 nan 0.000 0.520 129 C N -0.156 119.162 119.300 0.030 0.000 2.436 129 C HA -0.035 4.425 4.460 -0.000 0.000 0.277 129 C C 2.176 177.223 174.990 0.094 0.000 1.241 129 C CA 0.326 59.417 59.018 0.121 0.000 1.721 129 C CB -0.954 26.831 27.740 0.076 0.000 2.043 129 C HN 0.569 nan 8.230 nan 0.000 0.472 130 S N 0.510 116.213 115.700 0.006 0.000 2.881 130 S HA -0.038 4.432 4.470 -0.000 0.000 0.228 130 S C 1.673 176.193 174.600 -0.134 0.000 0.965 130 S CA 0.266 58.440 58.200 -0.044 0.000 0.998 130 S CB -0.500 62.676 63.200 -0.040 0.000 0.795 130 S HN 0.613 nan 8.310 nan 0.000 0.518 131 K N 0.831 121.111 120.400 -0.200 0.000 2.026 131 K HA -0.053 4.267 4.320 -0.000 0.000 0.208 131 K C 0.334 176.543 176.600 -0.652 0.000 1.048 131 K CA 1.440 57.432 56.287 -0.492 0.000 0.929 131 K CB -0.059 31.989 32.500 -0.753 0.000 0.713 131 K HN 0.416 nan 8.250 nan 0.000 0.439 132 F N 0.550 120.374 119.950 -0.210 0.000 2.639 132 F HA 0.222 4.749 4.527 -0.000 0.000 0.302 132 F C 0.769 176.326 175.800 -0.404 0.000 1.097 132 F CA -0.752 57.049 58.000 -0.331 0.000 1.294 132 F CB 0.592 39.362 39.000 -0.384 0.000 1.027 132 F HN -0.099 nan 8.300 nan 0.000 0.550 133 S N 0.888 116.489 115.700 -0.165 0.000 2.589 133 S HA 0.429 4.899 4.470 -0.000 0.000 0.265 133 S C 1.306 175.786 174.600 -0.200 0.000 1.342 133 S CA 0.049 58.170 58.200 -0.132 0.000 1.005 133 S CB 1.282 64.445 63.200 -0.062 0.000 0.909 133 S HN 0.288 nan 8.310 nan 0.000 0.555 134 A N 2.937 125.712 122.820 -0.075 0.000 2.278 134 A HA 0.415 4.735 4.320 -0.000 0.000 0.212 134 A C 0.379 177.976 177.584 0.022 0.000 1.213 134 A CA -0.152 51.893 52.037 0.013 0.000 0.840 134 A CB -0.559 18.532 19.000 0.152 0.000 0.866 134 A HN 0.726 nan 8.150 nan 0.000 0.489 135 I N -0.007 120.557 120.570 -0.010 0.000 2.499 135 I HA 0.342 4.512 4.170 -0.000 0.000 0.288 135 I C -1.252 174.853 176.117 -0.020 0.000 1.048 135 I CA -0.817 60.482 61.300 -0.001 0.000 1.062 135 I CB 1.978 39.986 38.000 0.014 0.000 1.238 135 I HN -0.056 nan 8.210 nan 0.000 0.426 136 Q N 4.201 123.991 119.800 -0.017 0.000 2.333 136 Q HA 0.380 4.720 4.340 -0.000 0.000 0.267 136 Q C -1.126 174.865 176.000 -0.015 0.000 1.012 136 Q CA -0.421 55.366 55.803 -0.026 0.000 0.824 136 Q CB 2.755 31.473 28.738 -0.032 0.000 1.290 136 Q HN 0.763 nan 8.270 nan 0.000 0.449 137 C N 2.392 121.682 119.300 -0.016 0.000 2.271 137 C HA 0.640 5.100 4.460 -0.000 0.000 0.323 137 C C 1.782 176.765 174.990 -0.012 0.000 1.245 137 C CA -0.029 58.983 59.018 -0.010 0.000 1.548 137 C CB -0.641 27.096 27.740 -0.006 0.000 2.214 137 C HN 0.960 nan 8.230 nan 0.000 0.477 138 A N 4.542 127.356 122.820 -0.010 0.000 1.940 138 A HA -0.173 4.147 4.320 -0.000 0.000 0.221 138 A C 2.292 179.871 177.584 -0.010 0.000 1.190 138 A CA 2.715 54.746 52.037 -0.010 0.000 0.647 138 A CB -0.772 18.224 19.000 -0.007 0.000 0.821 138 A HN 1.447 nan 8.150 nan 0.000 0.457 139 A N -0.539 122.276 122.820 -0.007 0.000 1.929 139 A HA 0.385 4.705 4.320 -0.000 0.000 0.216 139 A C 1.926 179.505 177.584 -0.008 0.000 1.176 139 A CA 1.197 53.230 52.037 -0.007 0.000 0.628 139 A CB -0.917 18.081 19.000 -0.004 0.000 0.816 139 A HN 1.362 nan 8.150 nan 0.000 0.444 140 A N 0.387 123.201 122.820 -0.009 0.000 2.855 140 A HA 0.408 4.728 4.320 -0.000 0.000 0.246 140 A C -0.044 177.531 177.584 -0.015 0.000 1.871 140 A CA 0.297 52.328 52.037 -0.010 0.000 1.569 140 A CB -1.260 17.734 19.000 -0.011 0.000 0.836 140 A HN 0.298 nan 8.150 nan 0.000 0.625 141 V N 1.475 121.381 119.914 -0.014 0.000 2.378 141 V HA 0.243 4.363 4.120 -0.000 0.000 0.288 141 V C -2.289 173.797 176.094 -0.014 0.000 1.016 141 V CA -1.704 60.586 62.300 -0.017 0.000 0.840 141 V CB 1.415 33.228 31.823 -0.016 0.000 0.994 141 V HN 0.439 nan 8.190 nan 0.000 0.431 142 P HA 0.031 nan 4.420 nan 0.000 0.247 142 P C 0.442 177.735 177.300 -0.012 0.000 1.141 142 P CA 0.551 63.643 63.100 -0.013 0.000 0.858 142 P CB 0.224 31.914 31.700 -0.017 0.000 0.804 143 R N 2.263 122.758 120.500 -0.009 0.000 2.773 143 R HA 0.258 4.598 4.340 -0.000 0.000 0.196 143 R C 0.199 176.496 176.300 -0.006 0.000 0.938 143 R CA 0.419 56.514 56.100 -0.008 0.000 1.265 143 R CB 0.664 30.959 30.300 -0.008 0.000 1.668 143 R HN 0.409 nan 8.270 nan 0.000 0.583 144 A N 0.000 122.817 122.820 -0.005 0.000 2.254 144 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 144 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 144 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 144 A HN 0.000 nan 8.150 nan 0.000 0.486