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 1vq8_1_P DATA FIRST_RESID 1 DATA SEQUENCE TDLSAQKRLA ADVLDVGKNR VWFNPERQGD IADAITREDV RELVDEGAIQ DATA SEQUENCE AKDKKGNSRG RARERQKKRA YGHQKGAGSR KGKAGARQNS KEDWESRIRA DATA SEQUENCE QRTKLRELRD EGTLSSSQYR DLYDKAGGGE FDSVADLERY IDA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.699 174.700 -0.001 0.000 1.109 1 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 1 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 2 D N 2.032 122.434 120.400 0.003 0.000 2.575 2 D HA 0.355 4.995 4.640 -0.000 0.000 0.250 2 D C 0.250 176.567 176.300 0.028 0.000 1.279 2 D CA -0.623 53.386 54.000 0.015 0.000 0.925 2 D CB 1.342 42.148 40.800 0.011 0.000 1.261 2 D HN 0.633 nan 8.370 nan 0.000 0.567 3 L N 2.713 123.972 121.223 0.060 0.000 2.741 3 L HA 0.083 4.423 4.340 -0.000 0.000 0.237 3 L C 2.062 179.030 176.870 0.164 0.000 1.178 3 L CA -0.144 54.767 54.840 0.117 0.000 0.973 3 L CB 0.041 42.218 42.059 0.195 0.000 1.255 3 L HN 0.248 nan 8.230 nan 0.000 0.498 4 S N 0.411 116.163 115.700 0.087 0.000 2.399 4 S HA -0.163 4.306 4.470 -0.000 0.000 0.231 4 S C 2.172 176.815 174.600 0.071 0.000 1.022 4 S CA 0.925 59.163 58.200 0.064 0.000 0.983 4 S CB -0.139 63.078 63.200 0.028 0.000 0.803 4 S HN 0.424 nan 8.310 nan 0.000 0.480 5 A N 1.678 124.537 122.820 0.066 0.000 1.898 5 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 5 A C 2.286 179.923 177.584 0.088 0.000 1.181 5 A CA 1.449 53.520 52.037 0.057 0.000 0.620 5 A CB -0.796 18.226 19.000 0.036 0.000 0.819 5 A HN 0.479 nan 8.150 nan 0.000 0.442 6 Q N 0.085 119.958 119.800 0.121 0.000 2.170 6 Q HA -0.111 4.229 4.340 -0.000 0.000 0.203 6 Q C 1.997 178.214 176.000 0.361 0.000 0.976 6 Q CA 1.441 57.344 55.803 0.167 0.000 0.858 6 Q CB -0.132 28.639 28.738 0.054 0.000 0.907 6 Q HN 0.416 nan 8.270 nan 0.000 0.433 7 K N 0.282 120.890 120.400 0.347 0.000 2.057 7 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 7 K C 1.991 178.635 176.600 0.073 0.000 1.049 7 K CA 1.212 57.570 56.287 0.119 0.000 0.931 7 K CB -0.217 32.235 32.500 -0.080 0.000 0.714 7 K HN 0.203 nan 8.250 nan 0.000 0.440 8 R N 0.859 121.401 120.500 0.070 0.000 2.092 8 R HA -0.022 4.318 4.340 -0.000 0.000 0.231 8 R C 2.348 178.683 176.300 0.058 0.000 1.119 8 R CA 0.810 56.937 56.100 0.045 0.000 0.970 8 R CB -0.108 30.213 30.300 0.034 0.000 0.864 8 R HN 0.087 nan 8.270 nan 0.000 0.440 9 L N 0.162 121.433 121.223 0.080 0.000 2.109 9 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 9 L C 2.726 179.648 176.870 0.087 0.000 1.086 9 L CA 1.089 55.971 54.840 0.070 0.000 0.760 9 L CB -0.546 41.550 42.059 0.062 0.000 0.910 9 L HN 0.288 nan 8.230 nan 0.000 0.437 10 A N 0.339 123.245 122.820 0.143 0.000 1.877 10 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 10 A C 2.532 180.177 177.584 0.102 0.000 1.186 10 A CA 1.772 53.911 52.037 0.170 0.000 0.620 10 A CB -0.724 18.483 19.000 0.345 0.000 0.822 10 A HN 0.387 nan 8.150 nan 0.000 0.443 11 A N -0.441 122.418 122.820 0.066 0.000 1.972 11 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 11 A C 1.797 179.402 177.584 0.035 0.000 1.169 11 A CA 2.180 54.237 52.037 0.034 0.000 0.635 11 A CB -0.618 18.388 19.000 0.010 0.000 0.810 11 A HN 0.628 nan 8.150 nan 0.000 0.446 12 D N -1.297 119.126 120.400 0.040 0.000 2.162 12 D HA -0.078 4.562 4.640 -0.000 0.000 0.205 12 D C 1.783 178.104 176.300 0.035 0.000 0.964 12 D CA 1.162 55.181 54.000 0.032 0.000 0.847 12 D CB 0.027 40.845 40.800 0.030 0.000 0.988 12 D HN 0.119 nan 8.370 nan 0.000 0.480 13 V N 0.111 120.052 119.914 0.045 0.000 2.453 13 V HA -0.052 4.068 4.120 -0.000 0.000 0.247 13 V C 1.826 177.946 176.094 0.044 0.000 1.048 13 V CA 1.322 63.648 62.300 0.043 0.000 1.049 13 V CB -0.285 31.567 31.823 0.049 0.000 0.672 13 V HN 0.292 nan 8.190 nan 0.000 0.457 14 L N 0.246 121.501 121.223 0.053 0.000 2.591 14 L HA 0.206 4.546 4.340 -0.000 0.000 0.228 14 L C 1.027 177.919 176.870 0.036 0.000 1.133 14 L CA 0.918 55.788 54.840 0.050 0.000 0.880 14 L CB -0.309 41.790 42.059 0.067 0.000 1.033 14 L HN 0.450 nan 8.230 nan 0.000 0.450 15 D N 1.322 121.741 120.400 0.031 0.000 2.812 15 D HA -0.167 4.473 4.640 -0.000 0.000 0.237 15 D C -0.961 175.351 176.300 0.020 0.000 1.162 15 D CA 0.275 54.288 54.000 0.023 0.000 0.740 15 D CB -0.457 40.354 40.800 0.019 0.000 1.000 15 D HN 0.035 nan 8.370 nan 0.000 0.416 16 V N -0.306 119.620 119.914 0.020 0.000 3.232 16 V HA 0.683 4.803 4.120 -0.000 0.000 0.303 16 V C 1.063 177.161 176.094 0.008 0.000 1.311 16 V CA -0.605 61.704 62.300 0.014 0.000 1.061 16 V CB 1.933 33.767 31.823 0.019 0.000 1.085 16 V HN 0.337 nan 8.190 nan 0.000 0.447 17 G N 0.282 109.083 108.800 0.002 0.000 2.406 17 G HA2 0.304 4.264 3.960 -0.000 0.000 0.251 17 G HA3 0.304 4.264 3.960 -0.000 0.000 0.251 17 G C 0.555 175.446 174.900 -0.015 0.000 1.271 17 G CA -0.221 44.877 45.100 -0.004 0.000 0.859 17 G HN 0.844 nan 8.290 nan 0.000 0.540 18 K N 1.529 121.916 120.400 -0.023 0.000 2.127 18 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 18 K C 1.889 178.448 176.600 -0.067 0.000 1.047 18 K CA 1.395 57.652 56.287 -0.049 0.000 0.927 18 K CB 0.018 32.491 32.500 -0.046 0.000 0.716 18 K HN 0.447 nan 8.250 nan 0.000 0.450 19 N N 0.764 119.438 118.700 -0.043 0.000 2.519 19 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 19 N C 1.148 176.641 175.510 -0.027 0.000 1.062 19 N CA 0.829 53.856 53.050 -0.038 0.000 0.910 19 N CB 0.115 38.588 38.487 -0.022 0.000 0.958 19 N HN 0.262 nan 8.380 nan 0.000 0.445 20 R N 0.293 120.780 120.500 -0.022 0.000 2.365 20 R HA 0.115 4.455 4.340 -0.000 0.000 0.223 20 R C 0.489 176.798 176.300 0.016 0.000 0.899 20 R CA -0.127 55.974 56.100 0.001 0.000 1.059 20 R CB 0.728 31.032 30.300 0.006 0.000 1.086 20 R HN -0.025 nan 8.270 nan 0.000 0.522 21 V N -0.436 119.459 119.914 -0.033 0.000 2.649 21 V HA 0.288 4.408 4.120 -0.000 0.000 0.292 21 V C -1.087 174.982 176.094 -0.042 0.000 1.055 21 V CA -0.627 61.653 62.300 -0.032 0.000 1.023 21 V CB 1.115 32.863 31.823 -0.125 0.000 0.992 21 V HN 0.300 nan 8.190 nan 0.000 0.480 22 W N 6.827 128.062 121.300 -0.109 0.000 2.600 22 W HA 0.720 5.380 4.660 0.000 0.000 0.325 22 W C -1.738 174.879 176.519 0.164 0.000 1.034 22 W CA -1.161 56.156 57.345 -0.047 0.000 1.226 22 W CB 1.797 31.263 29.460 0.010 0.000 1.379 22 W HN 0.515 nan 8.180 nan 0.000 0.466 23 F N 5.841 125.415 119.950 -0.626 0.000 2.426 23 F HA 0.209 4.736 4.527 -0.000 0.000 0.348 23 F C 0.654 175.723 175.800 -1.218 0.000 1.124 23 F CA -1.796 55.812 58.000 -0.652 0.000 1.008 23 F CB 0.824 39.614 39.000 -0.349 0.000 1.139 23 F HN 0.330 nan 8.300 nan 0.000 0.452 24 N N 5.635 123.745 118.700 -0.983 0.000 2.411 24 N HA -0.011 4.729 4.740 -0.000 0.000 0.265 24 N C -1.759 173.507 175.510 -0.406 0.000 1.266 24 N CA -0.845 51.685 53.050 -0.866 0.000 0.889 24 N CB 1.192 39.530 38.487 -0.248 0.000 1.069 24 N HN 0.222 nan 8.380 nan 0.000 0.476 25 P HA -0.129 nan 4.420 nan 0.000 0.217 25 P C 0.073 177.323 177.300 -0.083 0.000 1.148 25 P CA 1.420 64.437 63.100 -0.139 0.000 0.828 25 P CB 0.236 31.902 31.700 -0.057 0.000 0.783 26 E N -1.129 119.035 120.200 -0.060 0.000 2.445 26 E HA 0.071 4.421 4.350 -0.000 0.000 0.189 26 E C 0.780 177.350 176.600 -0.050 0.000 1.069 26 E CA 0.066 56.446 56.400 -0.034 0.000 0.871 26 E CB 0.015 29.714 29.700 -0.000 0.000 0.991 26 E HN 0.266 nan 8.360 nan 0.000 0.481 27 R N 0.188 120.636 120.500 -0.087 0.000 2.642 27 R HA 0.144 4.484 4.340 -0.000 0.000 0.435 27 R C 0.896 177.119 176.300 -0.130 0.000 1.046 27 R CA -0.025 56.017 56.100 -0.097 0.000 1.103 27 R CB 0.422 30.661 30.300 -0.101 0.000 1.425 27 R HN 0.145 nan 8.270 nan 0.000 0.586 28 Q N 0.160 119.894 119.800 -0.109 0.000 2.135 28 Q HA -0.110 4.230 4.340 -0.000 0.000 0.204 28 Q C 2.002 177.943 176.000 -0.098 0.000 0.981 28 Q CA 1.788 57.528 55.803 -0.106 0.000 0.856 28 Q CB -0.019 28.680 28.738 -0.064 0.000 0.902 28 Q HN 0.438 nan 8.270 nan 0.000 0.425 29 G N 1.374 110.128 108.800 -0.076 0.000 2.421 29 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 29 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 29 G C 0.999 175.853 174.900 -0.076 0.000 1.171 29 G CA 1.024 46.086 45.100 -0.064 0.000 0.775 29 G HN 0.241 nan 8.290 nan 0.000 0.543 30 D N 0.651 120.999 120.400 -0.087 0.000 2.117 30 D HA -0.042 4.598 4.640 -0.000 0.000 0.198 30 D C 2.577 178.800 176.300 -0.128 0.000 0.982 30 D CA 0.476 54.421 54.000 -0.091 0.000 0.828 30 D CB -0.075 40.677 40.800 -0.081 0.000 0.967 30 D HN 0.365 nan 8.370 nan 0.000 0.464 31 I N 1.407 121.864 120.570 -0.189 0.000 2.394 31 I HA -0.199 3.970 4.170 -0.000 0.000 0.251 31 I C 2.491 178.485 176.117 -0.206 0.000 1.136 31 I CA 0.679 61.808 61.300 -0.284 0.000 1.425 31 I CB -0.213 37.485 38.000 -0.504 0.000 1.079 31 I HN -0.100 nan 8.210 nan 0.000 0.425 32 A N 0.364 123.099 122.820 -0.143 0.000 2.019 32 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 32 A C 1.800 179.342 177.584 -0.069 0.000 1.164 32 A CA 1.701 53.685 52.037 -0.089 0.000 0.644 32 A CB -0.390 18.571 19.000 -0.064 0.000 0.805 32 A HN 0.353 nan 8.150 nan 0.000 0.449 33 D N 0.108 120.464 120.400 -0.072 0.000 2.348 33 D HA 0.193 4.833 4.640 -0.000 0.000 0.211 33 D C 0.871 177.138 176.300 -0.055 0.000 0.998 33 D CA 0.788 54.756 54.000 -0.054 0.000 0.873 33 D CB -0.225 40.546 40.800 -0.048 0.000 0.925 33 D HN 0.386 nan 8.370 nan 0.000 0.524 34 A N 1.341 124.116 122.820 -0.076 0.000 2.505 34 A HA 0.105 4.425 4.320 -0.000 0.000 0.271 34 A C 1.100 178.656 177.584 -0.046 0.000 1.112 34 A CA 0.020 52.015 52.037 -0.069 0.000 0.781 34 A CB -0.039 18.897 19.000 -0.106 0.000 1.059 34 A HN -0.015 nan 8.150 nan 0.000 0.508 35 I N 1.926 122.478 120.570 -0.030 0.000 2.947 35 I HA 0.019 4.189 4.170 -0.000 0.000 0.263 35 I C 1.681 177.792 176.117 -0.010 0.000 1.130 35 I CA 1.600 62.890 61.300 -0.018 0.000 1.448 35 I CB -1.291 36.700 38.000 -0.015 0.000 1.222 35 I HN 0.683 nan 8.210 nan 0.000 0.453 36 T N -1.262 113.285 114.554 -0.010 0.000 2.881 36 T HA 0.352 4.702 4.350 -0.000 0.000 0.278 36 T C 1.128 175.827 174.700 -0.001 0.000 0.982 36 T CA -0.488 61.609 62.100 -0.004 0.000 0.989 36 T CB 1.794 70.660 68.868 -0.004 0.000 1.058 36 T HN 0.020 nan 8.240 nan 0.000 0.529 37 R N -0.048 120.455 120.500 0.005 0.000 2.120 37 R HA -0.040 4.300 4.340 -0.000 0.000 0.234 37 R C 2.311 178.616 176.300 0.008 0.000 1.123 37 R CA 1.229 57.335 56.100 0.011 0.000 0.975 37 R CB -0.276 30.033 30.300 0.015 0.000 0.866 37 R HN 0.745 nan 8.270 nan 0.000 0.446 38 E N 0.746 120.948 120.200 0.003 0.000 2.106 38 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 38 E C 1.170 177.768 176.600 -0.004 0.000 0.984 38 E CA 1.300 57.701 56.400 0.001 0.000 0.806 38 E CB -0.019 29.681 29.700 0.000 0.000 0.750 38 E HN 0.183 nan 8.360 nan 0.000 0.458 39 D N -0.702 119.691 120.400 -0.011 0.000 2.178 39 D HA -0.118 4.522 4.640 -0.000 0.000 0.201 39 D C 1.872 178.155 176.300 -0.029 0.000 0.980 39 D CA 0.892 54.879 54.000 -0.023 0.000 0.842 39 D CB 0.016 40.797 40.800 -0.031 0.000 0.948 39 D HN 0.121 nan 8.370 nan 0.000 0.472 40 V N 0.890 120.792 119.914 -0.019 0.000 2.323 40 V HA -0.170 3.950 4.120 -0.000 0.000 0.244 40 V C 2.467 178.565 176.094 0.007 0.000 1.041 40 V CA 1.304 63.596 62.300 -0.013 0.000 1.025 40 V CB -0.328 31.504 31.823 0.016 0.000 0.656 40 V HN 0.074 nan 8.190 nan 0.000 0.451 41 R N -0.103 120.405 120.500 0.014 0.000 2.091 41 R HA -0.216 4.124 4.340 -0.000 0.000 0.238 41 R C 2.385 178.694 176.300 0.015 0.000 1.136 41 R CA 1.901 58.014 56.100 0.021 0.000 0.959 41 R CB -0.332 29.978 30.300 0.017 0.000 0.856 41 R HN 0.611 nan 8.270 nan 0.000 0.437 42 E N 0.868 121.070 120.200 0.004 0.000 2.023 42 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 42 E C 1.948 178.548 176.600 0.000 0.000 1.003 42 E CA 1.202 57.603 56.400 0.000 0.000 0.809 42 E CB -0.049 29.646 29.700 -0.008 0.000 0.755 42 E HN 0.266 nan 8.360 nan 0.000 0.449 43 L N 0.299 121.513 121.223 -0.014 0.000 2.191 43 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 43 L C 2.406 179.286 176.870 0.016 0.000 1.103 43 L CA 0.380 55.208 54.840 -0.021 0.000 0.769 43 L CB -0.148 41.867 42.059 -0.074 0.000 0.908 43 L HN 0.121 nan 8.230 nan 0.000 0.438 44 V N -0.369 119.565 119.914 0.033 0.000 2.323 44 V HA -0.258 3.862 4.120 -0.000 0.000 0.244 44 V C 2.049 178.178 176.094 0.059 0.000 1.041 44 V CA 1.823 64.163 62.300 0.066 0.000 1.025 44 V CB -0.391 31.473 31.823 0.068 0.000 0.656 44 V HN 0.449 nan 8.190 nan 0.000 0.451 45 D N -0.111 120.312 120.400 0.039 0.000 2.144 45 D HA -0.172 4.468 4.640 -0.000 0.000 0.199 45 D C 2.067 178.388 176.300 0.035 0.000 0.984 45 D CA 1.102 55.122 54.000 0.033 0.000 0.834 45 D CB -0.166 40.647 40.800 0.022 0.000 0.955 45 D HN 0.552 nan 8.370 nan 0.000 0.465 46 E N -0.158 120.062 120.200 0.033 0.000 2.338 46 E HA 0.011 4.361 4.350 -0.000 0.000 0.197 46 E C 1.340 177.975 176.600 0.058 0.000 1.007 46 E CA 0.558 56.979 56.400 0.035 0.000 0.849 46 E CB 0.064 29.777 29.700 0.022 0.000 0.774 46 E HN 0.350 nan 8.360 nan 0.000 0.506 47 G N 0.328 109.176 108.800 0.079 0.000 2.176 47 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.253 47 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.253 47 G C 1.036 176.059 174.900 0.205 0.000 0.979 47 G CA 0.391 45.565 45.100 0.123 0.000 0.641 47 G HN 0.428 nan 8.290 nan 0.000 0.530 48 A N -0.670 122.236 122.820 0.143 0.000 2.015 48 A HA 0.525 4.845 4.320 -0.000 0.000 0.219 48 A C 1.118 178.800 177.584 0.162 0.000 1.163 48 A CA 1.359 53.467 52.037 0.119 0.000 0.646 48 A CB 0.000 18.997 19.000 -0.005 0.000 0.806 48 A HN 0.836 nan 8.150 nan 0.000 0.448 49 I N -0.240 120.457 120.570 0.211 0.000 2.436 49 I HA 0.351 4.521 4.170 -0.000 0.000 0.289 49 I C -0.740 175.589 176.117 0.353 0.000 1.010 49 I CA -0.379 61.116 61.300 0.325 0.000 1.098 49 I CB 1.874 40.014 38.000 0.234 0.000 1.266 49 I HN 0.285 nan 8.210 nan 0.000 0.434 50 Q N 3.912 123.991 119.800 0.465 0.000 2.501 50 Q HA 0.768 5.108 4.340 -0.000 0.000 0.288 50 Q C -1.152 174.987 176.000 0.230 0.000 1.051 50 Q CA -1.070 54.906 55.803 0.289 0.000 0.788 50 Q CB 2.835 31.695 28.738 0.204 0.000 1.469 50 Q HN 0.723 nan 8.270 nan 0.000 0.416 51 A N 1.477 124.367 122.820 0.117 0.000 2.249 51 A HA 0.457 4.777 4.320 -0.000 0.000 0.314 51 A C -0.644 176.958 177.584 0.031 0.000 1.290 51 A CA -0.439 51.644 52.037 0.077 0.000 0.893 51 A CB 0.477 19.508 19.000 0.052 0.000 1.165 51 A HN 0.560 nan 8.150 nan 0.000 0.530 52 K N 2.064 122.484 120.400 0.032 0.000 2.436 52 K HA 0.114 4.434 4.320 -0.000 0.000 0.275 52 K C -0.306 176.286 176.600 -0.013 0.000 0.999 52 K CA 0.070 56.350 56.287 -0.012 0.000 0.980 52 K CB 0.354 32.860 32.500 0.010 0.000 0.919 52 K HN 0.715 nan 8.250 nan 0.000 0.484 53 D N 2.632 123.015 120.400 -0.029 0.000 2.362 53 D HA 0.016 4.656 4.640 -0.000 0.000 0.242 53 D C -0.083 176.209 176.300 -0.013 0.000 1.132 53 D CA 0.130 54.118 54.000 -0.020 0.000 0.907 53 D CB 0.846 41.630 40.800 -0.027 0.000 1.195 53 D HN 0.452 nan 8.370 nan 0.000 0.429 54 K N 0.328 120.723 120.400 -0.009 0.000 2.090 54 K HA 0.369 4.689 4.320 -0.000 0.000 0.249 54 K C -0.018 176.578 176.600 -0.007 0.000 0.995 54 K CA -0.849 55.434 56.287 -0.006 0.000 0.914 54 K CB 1.752 34.250 32.500 -0.003 0.000 1.057 54 K HN 0.162 nan 8.250 nan 0.000 0.462 55 K N 0.207 120.604 120.400 -0.006 0.000 2.095 55 K HA 0.408 4.728 4.320 -0.000 0.000 0.252 55 K C -0.792 175.806 176.600 -0.004 0.000 0.977 55 K CA -0.771 55.513 56.287 -0.006 0.000 0.900 55 K CB 1.506 34.003 32.500 -0.005 0.000 1.060 55 K HN 0.855 nan 8.250 nan 0.000 0.449 56 G N 2.107 110.904 108.800 -0.004 0.000 2.617 56 G HA2 0.244 4.204 3.960 -0.000 0.000 0.306 56 G HA3 0.244 4.204 3.960 -0.000 0.000 0.306 56 G C -1.363 173.535 174.900 -0.003 0.000 1.360 56 G CA -0.788 44.310 45.100 -0.003 0.000 0.983 56 G HN 0.617 nan 8.290 nan 0.000 0.496 57 N N 0.812 119.511 118.700 -0.002 0.000 2.497 57 N HA 0.269 5.009 4.740 -0.000 0.000 0.268 57 N C 0.553 176.062 175.510 -0.001 0.000 1.171 57 N CA -0.016 53.033 53.050 -0.001 0.000 0.948 57 N CB 1.180 39.666 38.487 0.000 0.000 1.069 57 N HN 0.383 nan 8.380 nan 0.000 0.460 58 S N 1.786 117.485 115.700 -0.001 0.000 2.562 58 S HA 0.127 4.597 4.470 -0.000 0.000 0.281 58 S C 1.199 175.799 174.600 0.000 0.000 1.333 58 S CA -0.222 57.977 58.200 -0.001 0.000 1.052 58 S CB 1.147 64.346 63.200 -0.002 0.000 0.884 58 S HN 0.449 nan 8.310 nan 0.000 0.506 59 R N 1.194 121.694 120.500 0.000 0.000 2.509 59 R HA 0.149 4.489 4.340 -0.000 0.000 0.300 59 R C 2.034 178.336 176.300 0.002 0.000 0.985 59 R CA 0.030 56.130 56.100 0.002 0.000 1.092 59 R CB 0.049 30.350 30.300 0.002 0.000 1.237 59 R HN 0.818 nan 8.270 nan 0.000 0.546 60 G N 1.487 110.288 108.800 0.001 0.000 2.480 60 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.216 60 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.216 60 G C 1.372 176.274 174.900 0.002 0.000 1.200 60 G CA 0.436 45.536 45.100 0.000 0.000 0.782 60 G HN 0.240 nan 8.290 nan 0.000 0.554 61 R N 0.675 121.177 120.500 0.003 0.000 2.127 61 R HA 0.023 4.363 4.340 -0.000 0.000 0.238 61 R C 2.959 179.263 176.300 0.007 0.000 1.134 61 R CA 1.065 57.168 56.100 0.005 0.000 0.975 61 R CB -0.380 29.923 30.300 0.005 0.000 0.865 61 R HN 0.370 nan 8.270 nan 0.000 0.447 62 A N 1.477 124.301 122.820 0.007 0.000 1.858 62 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 62 A C 2.121 179.711 177.584 0.010 0.000 1.190 62 A CA 1.251 53.294 52.037 0.009 0.000 0.617 62 A CB -0.381 18.623 19.000 0.007 0.000 0.827 62 A HN 0.199 nan 8.150 nan 0.000 0.443 63 R N -0.225 120.279 120.500 0.007 0.000 2.096 63 R HA -0.172 4.168 4.340 -0.000 0.000 0.240 63 R C 2.170 178.475 176.300 0.008 0.000 1.139 63 R CA 1.801 57.905 56.100 0.007 0.000 0.952 63 R CB -0.386 29.916 30.300 0.003 0.000 0.854 63 R HN 0.690 nan 8.270 nan 0.000 0.436 64 E N -0.083 120.121 120.200 0.007 0.000 2.110 64 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 64 E C 2.107 178.719 176.600 0.019 0.000 0.988 64 E CA 0.929 57.335 56.400 0.009 0.000 0.804 64 E CB -0.081 29.623 29.700 0.007 0.000 0.745 64 E HN 0.254 nan 8.360 nan 0.000 0.458 65 R N 1.048 121.561 120.500 0.022 0.000 2.075 65 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 65 R C 2.159 178.480 176.300 0.035 0.000 1.126 65 R CA 1.392 57.511 56.100 0.031 0.000 0.963 65 R CB 0.023 30.339 30.300 0.026 0.000 0.858 65 R HN 0.148 nan 8.270 nan 0.000 0.435 66 Q N 0.116 119.931 119.800 0.025 0.000 2.181 66 Q HA -0.171 4.169 4.340 -0.000 0.000 0.205 66 Q C 1.899 177.917 176.000 0.030 0.000 0.980 66 Q CA 1.879 57.697 55.803 0.025 0.000 0.862 66 Q CB 0.130 28.878 28.738 0.017 0.000 0.905 66 Q HN 0.338 nan 8.270 nan 0.000 0.429 67 K N 0.066 120.483 120.400 0.028 0.000 2.062 67 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 67 K C 1.994 178.627 176.600 0.054 0.000 1.051 67 K CA 0.684 56.988 56.287 0.028 0.000 0.941 67 K CB 0.098 32.600 32.500 0.003 0.000 0.719 67 K HN -0.008 nan 8.250 nan 0.000 0.440 68 K N 1.135 121.575 120.400 0.067 0.000 2.032 68 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 68 K C 2.143 178.820 176.600 0.128 0.000 1.048 68 K CA 1.394 57.758 56.287 0.127 0.000 0.927 68 K CB -0.251 32.339 32.500 0.150 0.000 0.712 68 K HN 0.161 nan 8.250 nan 0.000 0.441 69 R N 0.387 120.940 120.500 0.090 0.000 2.092 69 R HA -0.025 4.315 4.340 -0.000 0.000 0.231 69 R C 2.365 178.686 176.300 0.036 0.000 1.119 69 R CA 1.125 57.263 56.100 0.064 0.000 0.970 69 R CB -0.349 29.980 30.300 0.048 0.000 0.864 69 R HN 0.191 nan 8.270 nan 0.000 0.440 70 A N 0.071 122.917 122.820 0.043 0.000 2.015 70 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 70 A C 1.724 179.327 177.584 0.033 0.000 1.163 70 A CA 0.931 52.987 52.037 0.032 0.000 0.646 70 A CB -0.463 18.560 19.000 0.039 0.000 0.806 70 A HN 0.433 nan 8.150 nan 0.000 0.448 71 Y N -0.044 120.189 120.300 -0.112 0.000 2.529 71 Y HA 0.299 4.849 4.550 -0.000 0.000 0.290 71 Y C 1.562 177.290 175.900 -0.287 0.000 1.177 71 Y CA 0.419 58.397 58.100 -0.203 0.000 1.305 71 Y CB -0.127 38.174 38.460 -0.266 0.000 1.047 71 Y HN 0.454 nan 8.280 nan 0.000 0.522 72 G N -0.552 108.138 108.800 -0.184 0.000 2.175 72 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 72 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 72 G C -0.019 174.891 174.900 0.018 0.000 0.982 72 G CA 0.211 45.217 45.100 -0.156 0.000 0.641 72 G HN 0.429 nan 8.290 nan 0.000 0.527 73 H N -0.332 118.778 119.070 0.067 0.000 2.517 73 H HA 0.611 5.167 4.556 -0.000 0.000 0.346 73 H C 1.275 176.631 175.328 0.048 0.000 1.222 73 H CA 0.180 56.270 56.048 0.071 0.000 1.314 73 H CB 0.505 30.340 29.762 0.123 0.000 1.609 73 H HN 0.363 nan 8.280 nan 0.000 0.571 74 Q N -0.223 119.679 119.800 0.170 0.000 2.487 74 Q HA -0.193 4.147 4.340 -0.000 0.000 0.279 74 Q C -0.421 175.618 176.000 0.066 0.000 1.228 74 Q CA 0.745 56.602 55.803 0.090 0.000 0.873 74 Q CB -0.885 27.906 28.738 0.087 0.000 1.260 74 Q HN 0.565 nan 8.270 nan 0.000 0.471 75 K N -0.924 119.514 120.400 0.063 0.000 2.761 75 K HA 0.224 4.544 4.320 -0.000 0.000 0.196 75 K C 0.499 177.118 176.600 0.032 0.000 1.134 75 K CA 0.236 56.548 56.287 0.042 0.000 1.082 75 K CB 1.212 33.736 32.500 0.040 0.000 0.768 75 K HN 0.240 nan 8.250 nan 0.000 0.475 76 G N 0.359 109.176 108.800 0.029 0.000 2.634 76 G HA2 0.278 4.238 3.960 -0.000 0.000 0.255 76 G HA3 0.278 4.238 3.960 -0.000 0.000 0.255 76 G C 1.160 176.068 174.900 0.014 0.000 1.205 76 G CA 0.068 45.180 45.100 0.019 0.000 0.884 76 G HN 0.142 nan 8.290 nan 0.000 0.549 77 A N 0.150 122.977 122.820 0.010 0.000 1.971 77 A HA -0.091 4.229 4.320 -0.000 0.000 0.222 77 A C 2.531 180.120 177.584 0.008 0.000 1.182 77 A CA 2.570 54.611 52.037 0.008 0.000 0.649 77 A CB -0.994 18.009 19.000 0.006 0.000 0.818 77 A HN 1.269 nan 8.150 nan 0.000 0.458 78 G N -1.985 106.819 108.800 0.007 0.000 2.679 78 G HA2 0.102 4.062 3.960 -0.000 0.000 0.212 78 G HA3 0.102 4.062 3.960 -0.000 0.000 0.212 78 G C 1.306 176.211 174.900 0.008 0.000 1.137 78 G CA 1.086 46.190 45.100 0.006 0.000 0.787 78 G HN 0.508 nan 8.290 nan 0.000 0.534 79 S N -0.604 115.103 115.700 0.011 0.000 2.523 79 S HA 0.238 4.708 4.470 -0.000 0.000 0.217 79 S C 0.946 175.553 174.600 0.013 0.000 0.996 79 S CA -0.510 57.698 58.200 0.013 0.000 0.921 79 S CB 0.561 63.773 63.200 0.019 0.000 0.829 79 S HN 0.320 nan 8.310 nan 0.000 0.495 80 R N 1.069 121.575 120.500 0.011 0.000 2.357 80 R HA 0.398 4.738 4.340 -0.000 0.000 0.296 80 R C 0.536 176.841 176.300 0.008 0.000 1.052 80 R CA -0.149 55.957 56.100 0.010 0.000 0.988 80 R CB 0.638 30.944 30.300 0.009 0.000 1.025 80 R HN -0.106 nan 8.270 nan 0.000 0.469 81 K N 0.498 120.902 120.400 0.008 0.000 2.462 81 K HA 0.203 4.523 4.320 -0.000 0.000 0.201 81 K C 0.465 177.068 176.600 0.006 0.000 1.268 81 K CA 0.342 56.633 56.287 0.006 0.000 0.933 81 K CB 0.941 33.445 32.500 0.006 0.000 1.162 81 K HN 0.700 nan 8.250 nan 0.000 0.527 82 G N 0.762 109.566 108.800 0.006 0.000 2.476 82 G HA2 0.300 4.260 3.960 -0.000 0.000 0.286 82 G HA3 0.300 4.260 3.960 -0.000 0.000 0.286 82 G C -0.807 174.096 174.900 0.005 0.000 1.177 82 G CA -0.337 44.767 45.100 0.006 0.000 0.870 82 G HN 0.007 nan 8.290 nan 0.000 0.528 83 K N 0.211 120.614 120.400 0.004 0.000 2.276 83 K HA 0.398 4.718 4.320 -0.000 0.000 0.259 83 K C 1.519 178.122 176.600 0.005 0.000 1.001 83 K CA 0.605 56.894 56.287 0.004 0.000 0.927 83 K CB 0.769 33.271 32.500 0.002 0.000 0.969 83 K HN 0.393 nan 8.250 nan 0.000 0.490 84 A N 2.524 125.347 122.820 0.004 0.000 1.873 84 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 84 A C 2.040 179.628 177.584 0.007 0.000 1.193 84 A CA 2.289 54.329 52.037 0.006 0.000 0.629 84 A CB -1.536 17.467 19.000 0.005 0.000 0.826 84 A HN 0.870 nan 8.150 nan 0.000 0.447 85 G N -1.240 107.563 108.800 0.006 0.000 2.498 85 G HA2 0.087 4.047 3.960 -0.000 0.000 0.219 85 G HA3 0.087 4.047 3.960 -0.000 0.000 0.219 85 G C 1.445 176.350 174.900 0.009 0.000 1.119 85 G CA 1.292 46.397 45.100 0.008 0.000 0.766 85 G HN 0.851 nan 8.290 nan 0.000 0.552 86 A N 0.346 123.170 122.820 0.007 0.000 2.030 86 A HA 0.239 4.559 4.320 -0.000 0.000 0.215 86 A C 2.374 179.963 177.584 0.009 0.000 1.164 86 A CA 0.762 52.803 52.037 0.008 0.000 0.697 86 A CB -0.114 18.890 19.000 0.006 0.000 0.827 86 A HN 0.315 nan 8.150 nan 0.000 0.457 87 R N -1.132 119.374 120.500 0.009 0.000 2.119 87 R HA 0.060 4.400 4.340 -0.000 0.000 0.222 87 R C 0.737 177.044 176.300 0.011 0.000 1.088 87 R CA 1.012 57.118 56.100 0.010 0.000 0.984 87 R CB 0.117 30.422 30.300 0.009 0.000 0.884 87 R HN 0.589 nan 8.270 nan 0.000 0.447 88 Q N 0.795 120.603 119.800 0.013 0.000 2.295 88 Q HA 0.123 4.463 4.340 -0.000 0.000 0.259 88 Q C -1.480 174.532 176.000 0.021 0.000 0.966 88 Q CA -0.383 55.430 55.803 0.016 0.000 0.763 88 Q CB 1.350 30.098 28.738 0.017 0.000 1.283 88 Q HN 0.107 nan 8.270 nan 0.000 0.445 89 N N 2.170 120.883 118.700 0.023 0.000 2.434 89 N HA -0.061 4.678 4.740 -0.000 0.000 0.268 89 N C 0.969 176.503 175.510 0.041 0.000 1.256 89 N CA 0.592 53.659 53.050 0.028 0.000 0.914 89 N CB 0.818 39.322 38.487 0.028 0.000 1.088 89 N HN 0.771 nan 8.380 nan 0.000 0.478 90 S N 4.062 119.786 115.700 0.039 0.000 2.368 90 S HA -0.202 4.268 4.470 -0.000 0.000 0.225 90 S C 1.742 176.400 174.600 0.096 0.000 1.030 90 S CA 0.856 59.090 58.200 0.056 0.000 0.999 90 S CB -0.143 63.075 63.200 0.031 0.000 0.844 90 S HN 0.719 nan 8.310 nan 0.000 0.459 91 K N 1.130 121.579 120.400 0.082 0.000 2.097 91 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 91 K C 2.268 178.974 176.600 0.177 0.000 1.050 91 K CA 1.430 57.795 56.287 0.130 0.000 0.938 91 K CB -0.221 32.325 32.500 0.076 0.000 0.718 91 K HN 0.554 nan 8.250 nan 0.000 0.442 92 E N 0.425 120.689 120.200 0.105 0.000 2.110 92 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 92 E C 1.518 178.160 176.600 0.070 0.000 0.988 92 E CA 1.595 58.041 56.400 0.076 0.000 0.804 92 E CB 0.021 29.749 29.700 0.047 0.000 0.745 92 E HN 0.317 nan 8.360 nan 0.000 0.458 93 D N -0.283 120.169 120.400 0.086 0.000 2.117 93 D HA -0.181 4.459 4.640 -0.000 0.000 0.198 93 D C 1.577 177.932 176.300 0.091 0.000 0.982 93 D CA 1.090 55.132 54.000 0.071 0.000 0.828 93 D CB -0.264 40.581 40.800 0.075 0.000 0.967 93 D HN 0.373 nan 8.370 nan 0.000 0.464 94 W N 1.736 123.028 121.300 -0.013 0.000 2.363 94 W HA -0.147 4.513 4.660 -0.000 0.000 0.296 94 W C 1.399 177.908 176.519 -0.017 0.000 1.212 94 W CA 1.268 58.602 57.345 -0.018 0.000 1.260 94 W CB -0.173 29.273 29.460 -0.023 0.000 1.131 94 W HN 0.070 nan 8.180 nan 0.000 0.530 95 E N 0.403 120.537 120.200 -0.111 0.000 2.077 95 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 95 E C 2.387 178.841 176.600 -0.242 0.000 0.989 95 E CA 1.698 57.965 56.400 -0.221 0.000 0.800 95 E CB -0.593 29.100 29.700 -0.012 0.000 0.746 95 E HN 0.098 nan 8.360 nan 0.000 0.452 96 S N 0.646 116.262 115.700 -0.140 0.000 2.353 96 S HA -0.193 4.277 4.470 -0.000 0.000 0.222 96 S C 2.008 176.508 174.600 -0.166 0.000 1.035 96 S CA 1.255 59.387 58.200 -0.112 0.000 1.025 96 S CB -0.027 63.139 63.200 -0.057 0.000 0.902 96 S HN 0.134 nan 8.310 nan 0.000 0.440 97 R N 0.149 120.529 120.500 -0.199 0.000 2.070 97 R HA -0.018 4.322 4.340 -0.000 0.000 0.232 97 R C 2.317 178.414 176.300 -0.340 0.000 1.138 97 R CA 1.650 57.620 56.100 -0.217 0.000 0.936 97 R CB -0.570 29.635 30.300 -0.158 0.000 0.839 97 R HN 0.385 nan 8.270 nan 0.000 0.429 98 I N 1.301 121.477 120.570 -0.656 0.000 2.361 98 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 98 I C 1.971 177.848 176.117 -0.400 0.000 1.133 98 I CA 1.511 62.372 61.300 -0.731 0.000 1.413 98 I CB -0.428 36.726 38.000 -1.409 0.000 1.073 98 I HN 0.177 nan 8.210 nan 0.000 0.424 99 R N 0.025 120.338 120.500 -0.312 0.000 2.090 99 R HA -0.051 4.289 4.340 -0.000 0.000 0.228 99 R C 2.286 178.520 176.300 -0.110 0.000 1.110 99 R CA 1.292 57.293 56.100 -0.165 0.000 0.973 99 R CB -0.257 29.970 30.300 -0.123 0.000 0.869 99 R HN 0.376 nan 8.270 nan 0.000 0.440 100 A N 0.891 123.638 122.820 -0.122 0.000 1.930 100 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 100 A C 1.958 179.503 177.584 -0.065 0.000 1.175 100 A CA 1.173 53.163 52.037 -0.078 0.000 0.627 100 A CB -0.291 18.663 19.000 -0.076 0.000 0.815 100 A HN 0.309 nan 8.150 nan 0.000 0.443 101 Q N -0.943 118.801 119.800 -0.094 0.000 2.172 101 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 101 Q C 2.268 178.252 176.000 -0.027 0.000 0.964 101 Q CA 1.152 56.915 55.803 -0.067 0.000 0.855 101 Q CB -0.053 28.642 28.738 -0.071 0.000 0.918 101 Q HN 0.617 nan 8.270 nan 0.000 0.444 102 R N -0.634 119.847 120.500 -0.031 0.000 2.100 102 R HA 0.002 4.342 4.340 -0.000 0.000 0.220 102 R C 2.198 178.573 176.300 0.125 0.000 1.091 102 R CA 1.333 57.480 56.100 0.080 0.000 0.986 102 R CB -0.015 30.330 30.300 0.076 0.000 0.888 102 R HN 0.133 nan 8.270 nan 0.000 0.444 103 T N 1.177 115.764 114.554 0.055 0.000 2.746 103 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 103 T C 1.643 176.376 174.700 0.054 0.000 1.039 103 T CA 1.405 63.535 62.100 0.051 0.000 1.142 103 T CB -0.065 68.812 68.868 0.015 0.000 0.866 103 T HN 0.056 nan 8.240 nan 0.000 0.444 104 K N 1.486 121.909 120.400 0.037 0.000 1.991 104 K HA 0.043 4.363 4.320 -0.000 0.000 0.212 104 K C 2.056 178.699 176.600 0.073 0.000 1.049 104 K CA 1.387 57.692 56.287 0.030 0.000 0.932 104 K CB -0.856 31.641 32.500 -0.005 0.000 0.717 104 K HN 0.286 nan 8.250 nan 0.000 0.441 105 L N 0.099 121.397 121.223 0.125 0.000 2.127 105 L HA -0.129 4.211 4.340 -0.000 0.000 0.211 105 L C 2.714 179.782 176.870 0.329 0.000 1.089 105 L CA 1.336 56.322 54.840 0.244 0.000 0.757 105 L CB -0.352 41.880 42.059 0.287 0.000 0.899 105 L HN 0.247 nan 8.230 nan 0.000 0.434 106 R N 0.151 120.800 120.500 0.247 0.000 2.153 106 R HA -0.105 4.235 4.340 -0.000 0.000 0.218 106 R C 2.035 178.341 176.300 0.010 0.000 1.072 106 R CA 0.867 57.031 56.100 0.106 0.000 0.990 106 R CB 0.157 30.517 30.300 0.100 0.000 0.889 106 R HN 0.445 nan 8.270 nan 0.000 0.452 107 E N 0.234 120.455 120.200 0.034 0.000 2.076 107 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 107 E C 1.982 178.583 176.600 0.002 0.000 0.979 107 E CA 0.772 57.176 56.400 0.007 0.000 0.807 107 E CB 0.031 29.737 29.700 0.010 0.000 0.761 107 E HN 0.292 nan 8.360 nan 0.000 0.454 108 L N 0.859 122.098 121.223 0.026 0.000 2.131 108 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 108 L C 2.757 179.631 176.870 0.006 0.000 1.092 108 L CA 1.080 55.935 54.840 0.025 0.000 0.759 108 L CB -0.354 41.737 42.059 0.053 0.000 0.903 108 L HN 0.099 nan 8.230 nan 0.000 0.435 109 R N 0.179 120.666 120.500 -0.022 0.000 2.057 109 R HA -0.144 4.196 4.340 -0.000 0.000 0.229 109 R C 1.859 178.097 176.300 -0.103 0.000 1.136 109 R CA 1.592 57.632 56.100 -0.101 0.000 0.952 109 R CB -0.068 30.034 30.300 -0.330 0.000 0.848 109 R HN 0.288 nan 8.270 nan 0.000 0.430 110 D N 0.517 120.857 120.400 -0.101 0.000 2.178 110 D HA -0.190 4.450 4.640 -0.000 0.000 0.201 110 D C 1.238 177.508 176.300 -0.049 0.000 0.980 110 D CA 1.084 55.037 54.000 -0.078 0.000 0.842 110 D CB -0.113 40.647 40.800 -0.066 0.000 0.948 110 D HN 0.497 nan 8.370 nan 0.000 0.472 111 E N 0.262 120.440 120.200 -0.036 0.000 2.485 111 E HA 0.049 4.399 4.350 -0.000 0.000 0.194 111 E C 1.168 177.756 176.600 -0.020 0.000 1.098 111 E CA 0.496 56.882 56.400 -0.023 0.000 0.878 111 E CB -0.318 29.372 29.700 -0.015 0.000 0.939 111 E HN 0.216 nan 8.360 nan 0.000 0.503 112 G N 0.586 109.369 108.800 -0.027 0.000 2.238 112 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.270 112 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.270 112 G C 1.079 175.974 174.900 -0.009 0.000 0.977 112 G CA 1.095 46.183 45.100 -0.021 0.000 0.639 112 G HN 0.439 nan 8.290 nan 0.000 0.544 113 T N 0.013 114.565 114.554 -0.004 0.000 2.929 113 T HA 0.189 4.539 4.350 -0.000 0.000 0.271 113 T C 0.988 175.698 174.700 0.017 0.000 1.085 113 T CA 1.288 63.391 62.100 0.005 0.000 1.125 113 T CB 0.070 68.941 68.868 0.006 0.000 0.874 113 T HN 0.432 nan 8.240 nan 0.000 0.494 114 L N 1.235 122.474 121.223 0.026 0.000 2.408 114 L HA 0.423 4.763 4.340 -0.000 0.000 0.268 114 L C 0.142 177.040 176.870 0.046 0.000 0.986 114 L CA -0.997 53.877 54.840 0.056 0.000 0.820 114 L CB 2.142 44.269 42.059 0.113 0.000 1.303 114 L HN 0.027 nan 8.230 nan 0.000 0.411 115 S N -0.289 115.443 115.700 0.054 0.000 2.580 115 S HA 0.091 4.561 4.470 -0.000 0.000 0.274 115 S C 1.195 175.841 174.600 0.078 0.000 1.329 115 S CA -0.140 58.085 58.200 0.042 0.000 1.036 115 S CB 1.474 64.697 63.200 0.039 0.000 0.919 115 S HN 0.753 nan 8.310 nan 0.000 0.515 116 S N 2.020 117.746 115.700 0.044 0.000 2.462 116 S HA -0.141 4.329 4.470 -0.000 0.000 0.243 116 S C 1.557 176.251 174.600 0.158 0.000 1.003 116 S CA 1.214 59.462 58.200 0.081 0.000 0.970 116 S CB -0.907 62.299 63.200 0.010 0.000 0.762 116 S HN 0.673 nan 8.310 nan 0.000 0.510 117 S N 1.944 117.708 115.700 0.107 0.000 2.406 117 S HA -0.008 4.462 4.470 -0.000 0.000 0.224 117 S C 2.034 176.700 174.600 0.111 0.000 1.030 117 S CA 0.820 59.078 58.200 0.096 0.000 0.958 117 S CB -0.243 62.995 63.200 0.063 0.000 0.811 117 S HN 0.707 nan 8.310 nan 0.000 0.489 118 Q N -0.329 119.543 119.800 0.121 0.000 2.212 118 Q HA -0.005 4.335 4.340 -0.000 0.000 0.199 118 Q C 1.814 177.910 176.000 0.159 0.000 0.950 118 Q CA 0.955 56.831 55.803 0.122 0.000 0.863 118 Q CB -0.303 28.495 28.738 0.100 0.000 0.944 118 Q HN 0.695 nan 8.270 nan 0.000 0.465 119 Y N 1.671 122.008 120.300 0.062 0.000 2.163 119 Y HA -0.210 4.340 4.550 -0.000 0.000 0.288 119 Y C 2.386 178.350 175.900 0.106 0.000 1.136 119 Y CA 1.547 59.691 58.100 0.073 0.000 1.147 119 Y CB 0.052 38.529 38.460 0.028 0.000 0.987 119 Y HN -0.125 nan 8.280 nan 0.000 0.509 120 R N 1.197 121.723 120.500 0.044 0.000 2.083 120 R HA -0.193 4.147 4.340 -0.000 0.000 0.237 120 R C 2.209 178.509 176.300 0.001 0.000 1.137 120 R CA 2.114 58.188 56.100 -0.042 0.000 0.951 120 R CB -1.162 29.180 30.300 0.069 0.000 0.851 120 R HN 0.597 nan 8.270 nan 0.000 0.434 121 D N -0.390 120.043 120.400 0.055 0.000 2.144 121 D HA -0.160 4.480 4.640 -0.000 0.000 0.199 121 D C 1.776 178.143 176.300 0.111 0.000 0.984 121 D CA 1.249 55.300 54.000 0.085 0.000 0.834 121 D CB 0.145 41.008 40.800 0.106 0.000 0.955 121 D HN 0.298 nan 8.370 nan 0.000 0.465 122 L N -0.369 120.924 121.223 0.116 0.000 2.109 122 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 122 L C 2.549 179.505 176.870 0.143 0.000 1.086 122 L CA 0.582 55.536 54.840 0.190 0.000 0.760 122 L CB -0.561 41.593 42.059 0.159 0.000 0.910 122 L HN 0.099 nan 8.230 nan 0.000 0.437 123 Y N 1.386 121.573 120.300 -0.187 0.000 2.097 123 Y HA -0.323 4.227 4.550 -0.000 0.000 0.282 123 Y C 2.326 178.175 175.900 -0.085 0.000 1.152 123 Y CA 1.957 59.919 58.100 -0.232 0.000 1.136 123 Y CB -0.122 38.031 38.460 -0.511 0.000 0.975 123 Y HN 0.224 nan 8.280 nan 0.000 0.498 124 D N -0.093 120.381 120.400 0.123 0.000 2.178 124 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 124 D C 1.935 178.216 176.300 -0.032 0.000 0.980 124 D CA 1.350 55.382 54.000 0.053 0.000 0.842 124 D CB -0.164 40.679 40.800 0.072 0.000 0.948 124 D HN 0.442 nan 8.370 nan 0.000 0.472 125 K N 0.492 120.873 120.400 -0.031 0.000 2.103 125 K HA 0.048 4.368 4.320 -0.000 0.000 0.204 125 K C 2.138 178.586 176.600 -0.254 0.000 1.052 125 K CA 0.843 57.033 56.287 -0.163 0.000 0.945 125 K CB 0.043 32.424 32.500 -0.198 0.000 0.722 125 K HN 0.003 nan 8.250 nan 0.000 0.443 126 A N 1.326 124.101 122.820 -0.075 0.000 1.858 126 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 126 A C 2.405 179.961 177.584 -0.047 0.000 1.190 126 A CA 1.908 53.936 52.037 -0.015 0.000 0.617 126 A CB -1.279 17.757 19.000 0.061 0.000 0.827 126 A HN 0.410 nan 8.150 nan 0.000 0.443 127 G N -1.020 107.709 108.800 -0.119 0.000 2.535 127 G HA2 0.111 4.071 3.960 -0.000 0.000 0.218 127 G HA3 0.111 4.071 3.960 -0.000 0.000 0.218 127 G C 1.141 176.081 174.900 0.068 0.000 1.122 127 G CA 1.090 46.186 45.100 -0.007 0.000 0.769 127 G HN 0.807 nan 8.290 nan 0.000 0.549 128 G N -0.738 108.046 108.800 -0.027 0.000 3.189 128 G HA2 0.403 4.363 3.960 -0.000 0.000 0.225 128 G HA3 0.403 4.363 3.960 -0.000 0.000 0.225 128 G C 1.060 175.908 174.900 -0.087 0.000 1.159 128 G CA 0.364 45.422 45.100 -0.070 0.000 0.763 128 G HN 1.231 nan 8.290 nan 0.000 0.549 129 G N 0.432 109.232 108.800 -0.001 0.000 2.256 129 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.272 129 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.272 129 G C 0.795 175.595 174.900 -0.167 0.000 1.076 129 G CA 0.408 45.521 45.100 0.021 0.000 0.882 129 G HN 0.374 nan 8.290 nan 0.000 0.497 130 E N -1.079 118.866 120.200 -0.425 0.000 2.230 130 E HA 0.120 4.470 4.350 -0.000 0.000 0.192 130 E C 0.679 176.822 176.600 -0.761 0.000 0.987 130 E CA 0.656 56.611 56.400 -0.742 0.000 0.841 130 E CB 0.128 29.083 29.700 -1.242 0.000 0.783 130 E HN 0.643 nan 8.360 nan 0.000 0.481 131 F N 0.861 120.760 119.950 -0.084 0.000 2.444 131 F HA 0.230 4.757 4.527 -0.000 0.000 0.342 131 F C 1.145 176.929 175.800 -0.027 0.000 1.121 131 F CA -1.015 56.941 58.000 -0.072 0.000 0.997 131 F CB 1.333 40.280 39.000 -0.089 0.000 1.130 131 F HN -0.301 nan 8.300 nan 0.000 0.454 132 D N 0.723 121.215 120.400 0.152 0.000 2.219 132 D HA -0.050 4.590 4.640 -0.000 0.000 0.205 132 D C 0.750 177.096 176.300 0.077 0.000 0.970 132 D CA 1.218 55.274 54.000 0.093 0.000 0.851 132 D CB 0.208 41.049 40.800 0.068 0.000 0.943 132 D HN 0.519 nan 8.370 nan 0.000 0.488 133 S N -2.586 113.164 115.700 0.084 0.000 2.683 133 S HA 0.244 4.714 4.470 -0.000 0.000 0.269 133 S C 0.715 175.321 174.600 0.010 0.000 1.165 133 S CA -0.600 57.620 58.200 0.033 0.000 0.840 133 S CB 0.986 64.197 63.200 0.018 0.000 1.169 133 S HN -0.205 nan 8.310 nan 0.000 0.490 134 V N 1.488 121.390 119.914 -0.021 0.000 2.307 134 V HA -0.027 4.093 4.120 -0.000 0.000 0.245 134 V C 3.108 179.171 176.094 -0.052 0.000 1.045 134 V CA 2.515 64.787 62.300 -0.047 0.000 1.024 134 V CB -1.632 30.168 31.823 -0.039 0.000 0.651 134 V HN 1.024 nan 8.190 nan 0.000 0.449 135 A N -0.108 122.696 122.820 -0.026 0.000 1.940 135 A HA -0.316 4.004 4.320 -0.000 0.000 0.219 135 A C 2.010 179.587 177.584 -0.013 0.000 1.176 135 A CA 2.299 54.325 52.037 -0.018 0.000 0.631 135 A CB -0.697 18.299 19.000 -0.005 0.000 0.814 135 A HN 0.590 nan 8.150 nan 0.000 0.446 136 D N -0.967 119.436 120.400 0.005 0.000 2.178 136 D HA -0.100 4.540 4.640 -0.000 0.000 0.202 136 D C 1.744 178.033 176.300 -0.017 0.000 0.974 136 D CA 1.050 55.078 54.000 0.046 0.000 0.841 136 D CB -0.098 40.765 40.800 0.105 0.000 0.953 136 D HN 0.305 nan 8.370 nan 0.000 0.478 137 L N 0.742 121.854 121.223 -0.184 0.000 2.044 137 L HA -0.008 4.332 4.340 -0.000 0.000 0.205 137 L C 1.797 178.492 176.870 -0.291 0.000 1.075 137 L CA 1.713 56.203 54.840 -0.582 0.000 0.747 137 L CB -0.559 41.157 42.059 -0.572 0.000 0.903 137 L HN -0.012 nan 8.230 nan 0.000 0.435 138 E N -0.471 119.641 120.200 -0.145 0.000 2.077 138 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 138 E C 2.257 178.836 176.600 -0.036 0.000 0.989 138 E CA 1.249 57.602 56.400 -0.077 0.000 0.800 138 E CB -0.202 29.468 29.700 -0.050 0.000 0.746 138 E HN 0.459 nan 8.360 nan 0.000 0.452 139 R N -0.206 120.290 120.500 -0.008 0.000 2.127 139 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 139 R C 2.210 178.545 176.300 0.059 0.000 1.134 139 R CA 1.274 57.390 56.100 0.026 0.000 0.975 139 R CB -0.293 30.036 30.300 0.048 0.000 0.865 139 R HN 0.290 nan 8.270 nan 0.000 0.447 140 Y N 1.181 121.445 120.300 -0.060 0.000 2.220 140 Y HA -0.062 4.488 4.550 0.000 0.000 0.291 140 Y C 1.966 177.848 175.900 -0.031 0.000 1.129 140 Y CA 1.111 59.203 58.100 -0.014 0.000 1.161 140 Y CB -0.112 38.355 38.460 0.012 0.000 0.997 140 Y HN -0.107 nan 8.280 nan 0.000 0.522 141 I N 0.182 120.723 120.570 -0.047 0.000 2.361 141 I HA -0.270 3.900 4.170 -0.000 0.000 0.251 141 I C 0.646 176.691 176.117 -0.120 0.000 1.133 141 I CA 1.418 62.657 61.300 -0.101 0.000 1.413 141 I CB -0.432 37.542 38.000 -0.043 0.000 1.073 141 I HN 0.151 nan 8.210 nan 0.000 0.424 142 D N 2.236 122.584 120.400 -0.087 0.000 2.652 142 D HA 0.331 4.971 4.640 -0.000 0.000 0.247 142 D C 0.775 177.019 176.300 -0.093 0.000 1.232 142 D CA 0.645 54.603 54.000 -0.070 0.000 0.863 142 D CB -0.428 40.348 40.800 -0.040 0.000 1.023 142 D HN 0.351 nan 8.370 nan 0.000 0.474 143 A N 0.000 122.724 122.820 -0.160 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.929 52.037 -0.180 0.000 0.836 143 A CB 0.000 18.937 19.000 -0.105 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486