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 2e0m_1_A DATA FIRST_RESID 1 DATA SEQUENCE KESRAKKFQR QHMDSDSSPS SSSLYcNLMM LLRNMTQGRc KPVNTFVHEP DATA SEQUENCE LVDVQNVcFQ EKVTcKNGQG NcYKSNSSMH ITDcRLTNGS RYPNcAYRTS DATA SEQUENCE PKERHIIVAc EGSPYVPVHF DASVEDST 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.608 176.600 0.014 0.000 0.988 1 K CA 0.000 56.294 56.287 0.011 0.000 0.838 1 K CB 0.000 32.507 32.500 0.011 0.000 1.064 2 E N 1.453 121.663 120.200 0.017 0.000 2.304 2 E HA 0.268 4.618 4.350 0.000 0.000 0.277 2 E C -1.054 175.562 176.600 0.028 0.000 0.898 2 E CA -0.520 55.893 56.400 0.022 0.000 0.764 2 E CB 1.971 31.683 29.700 0.020 0.000 1.216 2 E HN 0.723 nan 8.360 nan 0.000 0.419 3 S N 3.309 119.030 115.700 0.034 0.000 2.632 3 S HA 0.312 4.782 4.470 0.000 0.000 0.267 3 S C 1.133 175.765 174.600 0.053 0.000 1.276 3 S CA -0.657 57.565 58.200 0.038 0.000 0.998 3 S CB 1.577 64.798 63.200 0.036 0.000 0.953 3 S HN 0.611 nan 8.310 nan 0.000 0.547 4 R N 1.032 121.564 120.500 0.053 0.000 2.091 4 R HA -0.119 4.221 4.340 0.000 0.000 0.238 4 R C 2.519 178.885 176.300 0.110 0.000 1.136 4 R CA 1.627 57.772 56.100 0.075 0.000 0.959 4 R CB -1.510 28.821 30.300 0.051 0.000 0.856 4 R HN 0.866 nan 8.270 nan 0.000 0.437 5 A N 1.278 124.143 122.820 0.074 0.000 1.898 5 A HA -0.194 4.126 4.320 0.000 0.000 0.216 5 A C 2.162 179.836 177.584 0.150 0.000 1.181 5 A CA 1.663 53.751 52.037 0.084 0.000 0.620 5 A CB -0.269 18.748 19.000 0.029 0.000 0.819 5 A HN 0.131 nan 8.150 nan 0.000 0.442 6 K N 0.431 120.894 120.400 0.105 0.000 2.057 6 K HA -0.102 4.218 4.320 0.000 0.000 0.206 6 K C 2.013 178.671 176.600 0.096 0.000 1.050 6 K CA 1.971 58.315 56.287 0.094 0.000 0.935 6 K CB -0.284 32.250 32.500 0.058 0.000 0.715 6 K HN 0.419 nan 8.250 nan 0.000 0.439 7 K N -0.713 119.745 120.400 0.096 0.000 2.063 7 K HA -0.176 4.144 4.320 0.000 0.000 0.208 7 K C 2.054 178.709 176.600 0.091 0.000 1.048 7 K CA 1.582 57.911 56.287 0.070 0.000 0.928 7 K CB -0.350 32.195 32.500 0.075 0.000 0.713 7 K HN 0.209 nan 8.250 nan 0.000 0.442 8 F N 2.070 122.057 119.950 0.061 0.000 2.095 8 F HA -0.247 4.280 4.527 0.000 0.000 0.298 8 F C 2.199 178.055 175.800 0.094 0.000 1.104 8 F CA 1.764 59.847 58.000 0.139 0.000 1.232 8 F CB -0.120 38.962 39.000 0.136 0.000 0.987 8 F HN 0.140 nan 8.300 nan 0.000 0.475 9 Q N -0.126 119.809 119.800 0.225 0.000 2.050 9 Q HA -0.247 4.093 4.340 0.000 0.000 0.202 9 Q C 2.402 178.377 176.000 -0.042 0.000 0.980 9 Q CA 1.898 57.762 55.803 0.103 0.000 0.840 9 Q CB -0.421 28.406 28.738 0.150 0.000 0.898 9 Q HN 0.443 nan 8.270 nan 0.000 0.424 10 R N 0.801 121.274 120.500 -0.046 0.000 2.081 10 R HA -0.181 4.159 4.340 0.000 0.000 0.235 10 R C 2.031 178.228 176.300 -0.172 0.000 1.131 10 R CA 1.691 57.748 56.100 -0.072 0.000 0.960 10 R CB 0.057 30.324 30.300 -0.054 0.000 0.856 10 R HN 0.333 nan 8.270 nan 0.000 0.436 11 Q N -1.558 118.017 119.800 -0.374 0.000 2.187 11 Q HA -0.077 4.263 4.340 0.000 0.000 0.199 11 Q C 1.044 176.366 176.000 -1.130 0.000 0.957 11 Q CA 0.872 56.223 55.803 -0.754 0.000 0.857 11 Q CB 0.391 28.547 28.738 -0.969 0.000 0.929 11 Q HN 0.577 nan 8.270 nan 0.000 0.453 12 H N -2.099 116.613 119.070 -0.597 0.000 3.440 12 H HA 0.250 4.806 4.556 0.000 0.000 0.259 12 H C 0.061 175.161 175.328 -0.379 0.000 1.120 12 H CA 0.010 55.611 56.048 -0.746 0.000 1.191 12 H CB 0.907 29.988 29.762 -1.136 0.000 1.537 12 H HN 0.094 nan 8.280 nan 0.000 0.547 13 M N 1.381 120.921 119.600 -0.101 0.000 2.238 13 M HA 0.207 4.687 4.480 0.000 0.000 0.350 13 M C -0.490 175.852 176.300 0.070 0.000 1.138 13 M CA -0.254 55.061 55.300 0.025 0.000 1.040 13 M CB 1.534 34.173 32.600 0.065 0.000 1.639 13 M HN -0.033 nan 8.290 nan 0.000 0.451 14 D N 1.011 121.417 120.400 0.010 0.000 2.621 14 D HA 0.324 4.964 4.640 0.000 0.000 0.274 14 D C 0.262 176.552 176.300 -0.016 0.000 1.215 14 D CA 0.011 53.979 54.000 -0.053 0.000 0.810 14 D CB 0.763 41.448 40.800 -0.191 0.000 1.248 14 D HN 0.429 nan 8.370 nan 0.000 0.517 15 S N 0.498 116.218 115.700 0.033 0.000 2.428 15 S HA -0.065 4.405 4.470 0.000 0.000 0.230 15 S C 0.906 175.545 174.600 0.065 0.000 1.014 15 S CA 0.613 58.850 58.200 0.062 0.000 0.957 15 S CB 0.239 63.475 63.200 0.061 0.000 0.784 15 S HN 0.448 nan 8.310 nan 0.000 0.499 16 D N 1.465 121.895 120.400 0.050 0.000 2.388 16 D HA 0.157 4.797 4.640 0.000 0.000 0.221 16 D C 0.261 176.590 176.300 0.048 0.000 1.133 16 D CA 0.107 54.131 54.000 0.041 0.000 0.831 16 D CB 0.445 41.259 40.800 0.024 0.000 0.962 16 D HN 0.405 nan 8.370 nan 0.000 0.502 17 S N -0.914 114.845 115.700 0.098 0.000 2.607 17 S HA 0.422 4.892 4.470 0.000 0.000 0.303 17 S C 0.140 174.782 174.600 0.069 0.000 1.086 17 S CA -0.716 57.551 58.200 0.111 0.000 0.995 17 S CB 2.511 65.831 63.200 0.199 0.000 1.084 17 S HN -0.080 nan 8.310 nan 0.000 0.507 18 S N 1.506 117.178 115.700 -0.048 0.000 2.558 18 S HA 0.198 4.668 4.470 0.000 0.000 0.291 18 S C -1.547 172.774 174.600 -0.466 0.000 1.306 18 S CA -0.837 57.247 58.200 -0.193 0.000 1.056 18 S CB 0.015 63.120 63.200 -0.157 0.000 0.836 18 S HN 0.629 nan 8.310 nan 0.000 0.504 19 P HA -0.010 nan 4.420 nan 0.000 0.215 19 P C 0.272 177.220 177.300 -0.588 0.000 1.157 19 P CA 0.659 63.297 63.100 -0.771 0.000 0.863 19 P CB 0.072 31.268 31.700 -0.840 0.000 0.787 20 S N 0.471 115.955 115.700 -0.360 0.000 3.530 20 S HA 0.183 4.654 4.470 0.000 0.000 0.279 20 S C 0.005 174.454 174.600 -0.253 0.000 1.280 20 S CA -0.370 57.687 58.200 -0.238 0.000 0.946 20 S CB -1.396 61.722 63.200 -0.137 0.000 1.501 20 S HN -0.021 nan 8.310 nan 0.000 0.498 21 S N 3.615 119.102 115.700 -0.355 0.000 2.546 21 S HA 0.096 4.566 4.470 0.000 0.000 0.290 21 S C 0.798 175.322 174.600 -0.126 0.000 1.290 21 S CA -0.510 57.473 58.200 -0.363 0.000 1.069 21 S CB 0.533 63.328 63.200 -0.675 0.000 0.846 21 S HN 0.894 nan 8.310 nan 0.000 0.495 22 S N 2.597 118.280 115.700 -0.029 0.000 2.587 22 S HA 0.058 4.528 4.470 0.000 0.000 0.260 22 S C 1.597 176.235 174.600 0.063 0.000 1.353 22 S CA -0.136 58.076 58.200 0.021 0.000 0.995 22 S CB 0.475 63.698 63.200 0.039 0.000 0.912 22 S HN 0.864 nan 8.310 nan 0.000 0.568 23 S N 1.035 116.767 115.700 0.052 0.000 2.442 23 S HA -0.035 4.435 4.470 0.000 0.000 0.236 23 S C 1.464 176.120 174.600 0.092 0.000 1.007 23 S CA 0.784 59.024 58.200 0.067 0.000 0.965 23 S CB -0.854 62.373 63.200 0.046 0.000 0.773 23 S HN 0.682 nan 8.310 nan 0.000 0.504 24 L N -0.481 120.795 121.223 0.087 0.000 2.567 24 L HA 0.210 4.550 4.340 0.000 0.000 0.225 24 L C 2.199 179.119 176.870 0.084 0.000 1.119 24 L CA 0.347 55.232 54.840 0.075 0.000 0.871 24 L CB -0.574 41.510 42.059 0.041 0.000 1.036 24 L HN 0.295 nan 8.230 nan 0.000 0.459 25 Y N 0.770 121.059 120.300 -0.017 0.000 2.081 25 Y HA -0.398 4.152 4.550 0.000 0.000 0.280 25 Y C 2.678 178.528 175.900 -0.082 0.000 1.163 25 Y CA 2.144 60.210 58.100 -0.057 0.000 1.135 25 Y CB -0.421 38.010 38.460 -0.049 0.000 0.970 25 Y HN 0.147 nan 8.280 nan 0.000 0.498 26 c N 0.760 119.430 118.600 0.116 0.000 2.429 26 c HA -0.183 4.387 4.570 0.000 0.000 0.277 26 c C 2.482 176.514 174.090 -0.096 0.000 1.262 26 c CA 1.260 57.579 56.329 -0.017 0.000 1.733 26 c CB -1.482 41.121 42.510 0.155 0.000 2.010 26 c HN 0.646 nan 8.230 nan 0.000 0.483 27 N N 1.159 119.896 118.700 0.062 0.000 2.061 27 N HA -0.106 4.634 4.740 0.000 0.000 0.193 27 N C 1.585 177.078 175.510 -0.029 0.000 1.030 27 N CA 1.371 54.482 53.050 0.102 0.000 0.856 27 N CB -0.549 37.994 38.487 0.094 0.000 1.023 27 N HN 0.497 nan 8.380 nan 0.000 0.424 28 L N -0.416 120.733 121.223 -0.123 0.000 2.068 28 L HA 0.012 4.352 4.340 0.000 0.000 0.204 28 L C 2.175 178.885 176.870 -0.266 0.000 1.076 28 L CA 0.767 55.505 54.840 -0.169 0.000 0.753 28 L CB -0.355 41.597 42.059 -0.178 0.000 0.910 28 L HN 0.157 nan 8.230 nan 0.000 0.439 29 M N -0.742 118.574 119.600 -0.473 0.000 2.132 29 M HA -0.140 4.340 4.480 0.000 0.000 0.263 29 M C 2.381 178.513 176.300 -0.280 0.000 1.065 29 M CA 1.534 56.481 55.300 -0.588 0.000 1.122 29 M CB -0.681 31.145 32.600 -1.291 0.000 1.365 29 M HN 0.237 nan 8.290 nan 0.000 0.411 30 M N -0.129 119.333 119.600 -0.230 0.000 2.159 30 M HA -0.157 4.323 4.480 0.000 0.000 0.263 30 M C 2.285 178.541 176.300 -0.075 0.000 1.063 30 M CA 1.327 56.523 55.300 -0.172 0.000 1.110 30 M CB -1.585 30.705 32.600 -0.516 0.000 1.374 30 M HN 0.251 nan 8.290 nan 0.000 0.411 31 L N 0.569 121.757 121.223 -0.059 0.000 2.005 31 L HA -0.105 4.235 4.340 0.000 0.000 0.207 31 L C 2.165 179.010 176.870 -0.041 0.000 1.072 31 L CA 1.712 56.540 54.840 -0.019 0.000 0.744 31 L CB -0.868 41.183 42.059 -0.014 0.000 0.895 31 L HN 0.207 nan 8.230 nan 0.000 0.433 32 L N -0.596 120.576 121.223 -0.084 0.000 2.131 32 L HA -0.112 4.229 4.340 0.000 0.000 0.210 32 L C 1.915 178.747 176.870 -0.063 0.000 1.092 32 L CA 0.655 55.445 54.840 -0.083 0.000 0.759 32 L CB -0.393 41.589 42.059 -0.129 0.000 0.903 32 L HN 0.227 nan 8.230 nan 0.000 0.435 33 R N 0.466 120.932 120.500 -0.056 0.000 2.388 33 R HA 0.118 4.458 4.340 0.000 0.000 0.247 33 R C 0.115 176.395 176.300 -0.032 0.000 0.931 33 R CA -0.036 56.046 56.100 -0.030 0.000 1.082 33 R CB -0.553 29.761 30.300 0.024 0.000 1.135 33 R HN 0.402 nan 8.270 nan 0.000 0.525 34 N N 0.111 118.799 118.700 -0.022 0.000 2.782 34 N HA -0.197 4.543 4.740 0.000 0.000 0.251 34 N C 0.314 175.818 175.510 -0.009 0.000 1.101 34 N CA 0.955 54.001 53.050 -0.007 0.000 0.764 34 N CB -1.307 37.173 38.487 -0.011 0.000 1.122 34 N HN 0.309 nan 8.380 nan 0.000 0.561 35 M N 0.017 119.606 119.600 -0.018 0.000 2.453 35 M HA 0.030 4.510 4.480 0.000 0.000 0.239 35 M C 1.223 177.555 176.300 0.053 0.000 1.151 35 M CA 0.862 56.148 55.300 -0.024 0.000 0.989 35 M CB 0.112 32.655 32.600 -0.095 0.000 1.548 35 M HN 0.251 nan 8.290 nan 0.000 0.479 36 T N -3.564 111.048 114.554 0.097 0.000 3.231 36 T HA 0.248 4.598 4.350 0.000 0.000 0.292 36 T C 0.210 175.065 174.700 0.258 0.000 1.001 36 T CA -0.511 61.713 62.100 0.206 0.000 0.920 36 T CB 0.299 69.310 68.868 0.239 0.000 1.140 36 T HN 0.024 nan 8.240 nan 0.000 0.525 37 Q N 1.118 121.004 119.800 0.144 0.000 2.296 37 Q HA 0.549 4.889 4.340 0.000 0.000 0.257 37 Q C 1.287 177.292 176.000 0.008 0.000 0.942 37 Q CA 0.759 56.648 55.803 0.145 0.000 0.939 37 Q CB 1.122 29.903 28.738 0.071 0.000 1.198 37 Q HN 0.586 nan 8.270 nan 0.000 0.429 38 G N 3.137 111.901 108.800 -0.060 0.000 2.498 38 G HA2 -0.280 3.680 3.960 0.000 0.000 0.229 38 G HA3 -0.280 3.680 3.960 0.000 0.000 0.229 38 G C 0.156 174.375 174.900 -1.136 0.000 1.156 38 G CA 0.442 45.294 45.100 -0.412 0.000 0.680 38 G HN 0.653 nan 8.290 nan 0.000 0.512 39 R N -1.066 118.937 120.500 -0.829 0.000 2.712 39 R HA 0.528 4.868 4.340 0.000 0.000 0.272 39 R C -1.023 175.216 176.300 -0.102 0.000 1.032 39 R CA -0.291 55.388 56.100 -0.701 0.000 0.874 39 R CB 0.247 30.320 30.300 -0.379 0.000 1.256 39 R HN 0.401 nan 8.270 nan 0.000 0.468 40 c N 1.947 120.598 118.600 0.085 0.000 2.540 40 c HA 0.203 4.773 4.570 0.000 0.000 0.377 40 c C 0.812 174.983 174.090 0.136 0.000 1.274 40 c CA -0.248 56.195 56.329 0.190 0.000 1.718 40 c CB -0.585 42.000 42.510 0.125 0.000 2.391 40 c HN 0.664 nan 8.230 nan 0.000 0.565 41 K N 4.845 125.345 120.400 0.166 0.000 2.472 41 K HA 0.030 4.350 4.320 0.000 0.000 0.280 41 K C -1.543 175.180 176.600 0.205 0.000 1.028 41 K CA -0.641 55.714 56.287 0.114 0.000 1.045 41 K CB 0.709 33.233 32.500 0.041 0.000 0.902 41 K HN 0.366 nan 8.250 nan 0.000 0.478 42 P HA -0.145 nan 4.420 nan 0.000 0.216 42 P C -0.391 177.017 177.300 0.180 0.000 1.153 42 P CA 0.694 63.870 63.100 0.125 0.000 0.848 42 P CB 0.137 31.877 31.700 0.066 0.000 0.787 43 V N -4.239 115.753 119.914 0.129 0.000 2.971 43 V HA 0.788 4.908 4.120 0.000 0.000 0.309 43 V C -1.291 174.812 176.094 0.015 0.000 1.130 43 V CA -1.128 61.233 62.300 0.101 0.000 0.964 43 V CB 2.108 33.976 31.823 0.075 0.000 1.029 43 V HN -0.070 nan 8.190 nan 0.000 0.427 44 N N 0.627 119.294 118.700 -0.055 0.000 2.555 44 N HA 0.655 5.395 4.740 0.000 0.000 0.265 44 N C -1.283 174.051 175.510 -0.293 0.000 1.135 44 N CA -0.162 52.755 53.050 -0.220 0.000 0.925 44 N CB 2.685 40.932 38.487 -0.398 0.000 1.662 44 N HN 0.954 nan 8.380 nan 0.000 0.489 45 T N 2.399 116.686 114.554 -0.445 0.000 2.797 45 T HA 0.545 4.895 4.350 0.000 0.000 0.279 45 T C -1.012 173.291 174.700 -0.661 0.000 0.991 45 T CA -0.134 61.650 62.100 -0.528 0.000 0.979 45 T CB 0.193 68.552 68.868 -0.849 0.000 0.943 45 T HN 0.246 nan 8.240 nan 0.000 0.444 46 F N 1.527 121.329 119.950 -0.247 0.000 2.492 46 F HA 0.617 5.144 4.527 0.000 0.000 0.327 46 F C -0.017 175.621 175.800 -0.270 0.000 1.079 46 F CA -1.004 56.844 58.000 -0.254 0.000 0.967 46 F CB 1.585 40.483 39.000 -0.170 0.000 1.169 46 F HN 0.165 nan 8.300 nan 0.000 0.472 47 V N 2.805 122.690 119.914 -0.048 0.000 2.378 47 V HA 0.228 4.348 4.120 0.000 0.000 0.288 47 V C -0.239 175.828 176.094 -0.044 0.000 1.016 47 V CA -0.846 61.464 62.300 0.016 0.000 0.840 47 V CB 1.009 32.907 31.823 0.125 0.000 0.994 47 V HN 0.667 nan 8.190 nan 0.000 0.431 48 H N 4.486 123.630 119.070 0.123 0.000 2.680 48 H HA 0.455 5.011 4.556 0.000 0.000 0.224 48 H C -0.336 175.052 175.328 0.100 0.000 1.866 48 H CA -0.160 55.939 56.048 0.085 0.000 1.302 48 H CB 0.418 30.193 29.762 0.022 0.000 1.709 48 H HN 0.624 nan 8.280 nan 0.000 0.537 49 E N 1.125 121.426 120.200 0.169 0.000 2.429 49 E HA 0.318 4.668 4.350 0.000 0.000 0.276 49 E C -2.779 173.890 176.600 0.115 0.000 0.953 49 E CA -2.317 54.171 56.400 0.147 0.000 0.787 49 E CB 1.937 31.726 29.700 0.148 0.000 1.307 49 E HN 0.142 nan 8.360 nan 0.000 0.458 50 P HA -0.008 nan 4.420 nan 0.000 0.266 50 P C 1.027 178.386 177.300 0.097 0.000 1.195 50 P CA -0.148 63.002 63.100 0.085 0.000 0.768 50 P CB 0.509 32.252 31.700 0.071 0.000 0.838 51 L N 5.709 126.989 121.223 0.095 0.000 2.021 51 L HA -0.202 4.138 4.340 0.000 0.000 0.215 51 L C 2.141 179.070 176.870 0.099 0.000 1.074 51 L CA 1.968 56.874 54.840 0.109 0.000 0.760 51 L CB -1.177 40.940 42.059 0.097 0.000 0.889 51 L HN 0.226 nan 8.230 nan 0.000 0.433 52 V N -0.304 119.659 119.914 0.081 0.000 2.392 52 V HA -0.297 3.824 4.120 0.000 0.000 0.249 52 V C 2.109 178.254 176.094 0.084 0.000 1.059 52 V CA 2.339 64.685 62.300 0.077 0.000 1.051 52 V CB -0.562 31.298 31.823 0.061 0.000 0.658 52 V HN 0.585 nan 8.190 nan 0.000 0.455 53 D N -0.364 120.086 120.400 0.084 0.000 2.144 53 D HA -0.116 4.524 4.640 0.000 0.000 0.200 53 D C 2.146 178.501 176.300 0.091 0.000 0.978 53 D CA 1.606 55.657 54.000 0.085 0.000 0.833 53 D CB -0.296 40.554 40.800 0.083 0.000 0.961 53 D HN 0.445 nan 8.370 nan 0.000 0.470 54 V N 0.879 120.858 119.914 0.108 0.000 2.323 54 V HA -0.222 3.898 4.120 0.000 0.000 0.244 54 V C 2.440 178.561 176.094 0.046 0.000 1.041 54 V CA 1.451 63.821 62.300 0.116 0.000 1.025 54 V CB -0.564 31.384 31.823 0.209 0.000 0.656 54 V HN 0.167 nan 8.190 nan 0.000 0.451 55 Q N 0.143 119.971 119.800 0.046 0.000 2.135 55 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 55 Q C 2.025 178.045 176.000 0.032 0.000 0.981 55 Q CA 1.571 57.374 55.803 -0.001 0.000 0.856 55 Q CB -0.287 28.485 28.738 0.057 0.000 0.902 55 Q HN 0.585 nan 8.270 nan 0.000 0.425 56 N N -0.113 118.655 118.700 0.114 0.000 2.453 56 N HA -0.077 4.663 4.740 0.000 0.000 0.183 56 N C 1.523 177.104 175.510 0.118 0.000 1.041 56 N CA 0.480 53.662 53.050 0.220 0.000 0.900 56 N CB 0.040 38.623 38.487 0.161 0.000 0.961 56 N HN 0.056 nan 8.380 nan 0.000 0.443 57 V N 0.148 120.064 119.914 0.003 0.000 2.594 57 V HA -0.231 3.889 4.120 0.000 0.000 0.253 57 V C 2.129 178.097 176.094 -0.210 0.000 1.069 57 V CA 0.987 63.268 62.300 -0.031 0.000 1.082 57 V CB -0.684 31.137 31.823 -0.005 0.000 0.680 57 V HN 0.373 nan 8.190 nan 0.000 0.469 58 c N -0.360 117.941 118.600 -0.499 0.000 2.413 58 c HA -0.090 4.480 4.570 0.000 0.000 0.292 58 c C 1.846 175.095 174.090 -1.401 0.000 1.435 58 c CA 0.732 56.387 56.329 -1.124 0.000 1.791 58 c CB -1.697 40.092 42.510 -1.202 0.000 1.784 58 c HN 0.610 nan 8.230 nan 0.000 0.548 59 F N -0.450 119.333 119.950 -0.279 0.000 2.683 59 F HA 0.208 4.735 4.527 0.000 0.000 0.306 59 F C 1.462 177.239 175.800 -0.038 0.000 1.102 59 F CA -0.333 57.578 58.000 -0.148 0.000 1.244 59 F CB -0.193 38.762 39.000 -0.075 0.000 1.029 59 F HN 0.256 nan 8.300 nan 0.000 0.545 60 Q N 0.142 119.995 119.800 0.088 0.000 2.997 60 Q HA 0.175 4.515 4.340 0.000 0.000 0.195 60 Q C 0.066 176.202 176.000 0.227 0.000 1.138 60 Q CA -0.834 55.062 55.803 0.154 0.000 0.552 60 Q CB 0.279 29.092 28.738 0.126 0.000 4.881 60 Q HN 0.124 nan 8.270 nan 0.000 0.330 61 E N 1.782 122.094 120.200 0.187 0.000 2.257 61 E HA 0.022 4.372 4.350 0.000 0.000 0.278 61 E C -0.978 175.708 176.600 0.144 0.000 1.049 61 E CA 0.002 56.489 56.400 0.144 0.000 0.876 61 E CB 0.587 30.327 29.700 0.067 0.000 1.035 61 E HN 0.149 nan 8.360 nan 0.000 0.419 62 K N 3.993 124.443 120.400 0.083 0.000 2.339 62 K HA 0.156 4.476 4.320 0.000 0.000 0.286 62 K C -0.502 175.980 176.600 -0.196 0.000 1.050 62 K CA -0.426 55.728 56.287 -0.222 0.000 0.956 62 K CB 0.612 33.008 32.500 -0.174 0.000 0.990 62 K HN 0.390 nan 8.250 nan 0.000 0.475 63 V N 0.245 119.995 119.914 -0.274 0.000 3.102 63 V HA 0.452 4.573 4.120 0.000 0.000 0.312 63 V C -0.285 175.698 176.094 -0.185 0.000 1.135 63 V CA -1.006 61.191 62.300 -0.172 0.000 1.022 63 V CB 1.729 33.477 31.823 -0.124 0.000 1.056 63 V HN 0.665 nan 8.190 nan 0.000 0.436 64 T N 1.859 116.338 114.554 -0.124 0.000 2.916 64 T HA 0.247 4.597 4.350 0.000 0.000 0.303 64 T C 0.263 174.905 174.700 -0.096 0.000 1.025 64 T CA 0.101 62.139 62.100 -0.105 0.000 1.142 64 T CB 0.100 68.924 68.868 -0.072 0.000 0.947 64 T HN 0.961 nan 8.240 nan 0.000 0.544 65 c N 3.896 122.442 118.600 -0.090 0.000 2.676 65 c HA 0.112 4.682 4.570 0.000 0.000 0.416 65 c C 2.298 176.367 174.090 -0.035 0.000 1.299 65 c CA -0.592 55.703 56.329 -0.058 0.000 2.048 65 c CB -0.017 42.460 42.510 -0.054 0.000 2.713 65 c HN 0.965 nan 8.230 nan 0.000 0.624 66 K N 1.763 122.158 120.400 -0.009 0.000 2.127 66 K HA -0.205 4.116 4.320 0.000 0.000 0.208 66 K C 1.478 178.074 176.600 -0.006 0.000 1.047 66 K CA 2.224 58.511 56.287 -0.000 0.000 0.927 66 K CB -0.087 32.430 32.500 0.029 0.000 0.716 66 K HN 0.826 nan 8.250 nan 0.000 0.450 67 N N -1.097 117.596 118.700 -0.013 0.000 2.270 67 N HA 0.035 4.775 4.740 0.000 0.000 0.198 67 N C 0.770 176.261 175.510 -0.031 0.000 1.117 67 N CA 0.809 53.846 53.050 -0.022 0.000 0.845 67 N CB 0.743 39.212 38.487 -0.030 0.000 0.980 67 N HN 0.212 nan 8.380 nan 0.000 0.486 68 G N -0.821 107.957 108.800 -0.036 0.000 2.179 68 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 68 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 68 G C -0.468 174.405 174.900 -0.045 0.000 0.977 68 G CA 0.255 45.331 45.100 -0.039 0.000 0.641 68 G HN 0.449 nan 8.290 nan 0.000 0.533 69 Q N -0.335 119.434 119.800 -0.052 0.000 2.377 69 Q HA 0.634 4.974 4.340 0.000 0.000 0.271 69 Q C 0.593 176.554 176.000 -0.064 0.000 1.077 69 Q CA 0.274 56.045 55.803 -0.053 0.000 0.820 69 Q CB 1.815 30.520 28.738 -0.054 0.000 1.347 69 Q HN 1.710 nan 8.270 nan 0.000 0.444 70 G N 2.331 111.101 108.800 -0.051 0.000 2.760 70 G HA2 -0.208 3.752 3.960 0.000 0.000 0.246 70 G HA3 -0.208 3.752 3.960 0.000 0.000 0.246 70 G C -0.854 174.017 174.900 -0.049 0.000 1.359 70 G CA -0.827 44.246 45.100 -0.045 0.000 0.861 70 G HN 0.559 nan 8.290 nan 0.000 0.541 71 N N -0.228 118.457 118.700 -0.024 0.000 2.476 71 N HA 0.522 5.262 4.740 0.000 0.000 0.257 71 N C -0.480 174.937 175.510 -0.154 0.000 0.970 71 N CA -0.088 52.925 53.050 -0.062 0.000 0.938 71 N CB 1.234 39.820 38.487 0.165 0.000 1.144 71 N HN 0.728 nan 8.380 nan 0.000 0.500 72 c N 2.006 120.378 118.600 -0.380 0.000 2.470 72 c HA 0.643 5.213 4.570 0.000 0.000 0.341 72 c C -0.644 173.004 174.090 -0.737 0.000 1.190 72 c CA -0.571 55.551 56.329 -0.346 0.000 1.904 72 c CB 0.200 42.600 42.510 -0.183 0.000 2.354 72 c HN 0.617 nan 8.230 nan 0.000 0.509 73 Y N 0.265 120.506 120.300 -0.099 0.000 2.470 73 Y HA 0.477 5.027 4.550 0.000 0.000 0.341 73 Y C -0.112 175.738 175.900 -0.083 0.000 1.021 73 Y CA -0.669 57.383 58.100 -0.080 0.000 1.025 73 Y CB 1.335 39.738 38.460 -0.096 0.000 1.266 73 Y HN 0.525 nan 8.280 nan 0.000 0.448 74 K N 2.095 122.543 120.400 0.081 0.000 2.206 74 K HA 0.531 4.851 4.320 0.000 0.000 0.264 74 K C -0.310 176.358 176.600 0.113 0.000 0.967 74 K CA -0.601 55.718 56.287 0.054 0.000 0.844 74 K CB 1.034 33.538 32.500 0.007 0.000 1.099 74 K HN 0.791 nan 8.250 nan 0.000 0.441 75 S N 3.253 119.034 115.700 0.135 0.000 2.560 75 S HA 0.029 4.500 4.470 0.000 0.000 0.284 75 S C 0.741 175.490 174.600 0.249 0.000 1.327 75 S CA -0.492 57.799 58.200 0.151 0.000 1.055 75 S CB 0.787 64.044 63.200 0.096 0.000 0.868 75 S HN 0.679 nan 8.310 nan 0.000 0.506 76 N N 1.887 120.687 118.700 0.166 0.000 2.166 76 N HA -0.030 4.710 4.740 0.000 0.000 0.186 76 N C 0.229 175.869 175.510 0.217 0.000 1.019 76 N CA 0.922 54.076 53.050 0.173 0.000 0.856 76 N CB -0.398 38.154 38.487 0.107 0.000 0.993 76 N HN 0.585 nan 8.380 nan 0.000 0.426 77 S N -0.774 114.960 115.700 0.057 0.000 2.621 77 S HA 0.303 4.773 4.470 0.000 0.000 0.302 77 S C -0.182 174.118 174.600 -0.500 0.000 1.093 77 S CA -0.769 57.360 58.200 -0.118 0.000 1.017 77 S CB 2.440 65.607 63.200 -0.055 0.000 1.077 77 S HN 0.116 nan 8.310 nan 0.000 0.517 78 S N 2.041 117.393 115.700 -0.580 0.000 2.505 78 S HA 0.424 4.894 4.470 0.000 0.000 0.276 78 S C -0.375 174.050 174.600 -0.292 0.000 1.274 78 S CA -0.353 57.509 58.200 -0.564 0.000 1.053 78 S CB -0.334 62.654 63.200 -0.353 0.000 0.919 78 S HN 0.537 nan 8.310 nan 0.000 0.490 79 M N 3.504 122.982 119.600 -0.204 0.000 2.598 79 M HA 0.344 4.824 4.480 0.000 0.000 0.317 79 M C -0.602 175.641 176.300 -0.095 0.000 1.201 79 M CA -0.703 54.540 55.300 -0.094 0.000 0.971 79 M CB 1.322 33.939 32.600 0.029 0.000 1.657 79 M HN 0.686 nan 8.290 nan 0.000 0.470 80 H N 2.280 121.384 119.070 0.055 0.000 2.955 80 H HA 0.367 4.923 4.556 0.000 0.000 0.290 80 H C -0.458 174.982 175.328 0.186 0.000 1.047 80 H CA 0.189 56.282 56.048 0.074 0.000 1.484 80 H CB 0.050 29.835 29.762 0.038 0.000 1.501 80 H HN 0.457 nan 8.280 nan 0.000 0.521 81 I N -0.450 120.277 120.570 0.261 0.000 3.145 81 I HA 0.690 4.860 4.170 0.000 0.000 0.313 81 I C -0.841 175.416 176.117 0.234 0.000 1.122 81 I CA -0.873 60.584 61.300 0.261 0.000 0.987 81 I CB 2.823 40.911 38.000 0.146 0.000 1.236 81 I HN 0.280 nan 8.210 nan 0.000 0.453 82 T N 1.455 116.136 114.554 0.212 0.000 2.879 82 T HA 0.362 4.712 4.350 0.000 0.000 0.290 82 T C -1.236 173.555 174.700 0.150 0.000 0.993 82 T CA -0.375 61.828 62.100 0.171 0.000 0.975 82 T CB 1.268 70.246 68.868 0.182 0.000 0.981 82 T HN 0.523 nan 8.240 nan 0.000 0.439 83 D N 1.589 122.053 120.400 0.106 0.000 2.210 83 D HA 0.461 5.102 4.640 0.000 0.000 0.249 83 D C -0.473 175.909 176.300 0.136 0.000 1.078 83 D CA -0.298 53.751 54.000 0.083 0.000 0.875 83 D CB 1.010 41.851 40.800 0.068 0.000 1.175 83 D HN 0.482 nan 8.370 nan 0.000 0.440 84 c N 2.733 121.408 118.600 0.125 0.000 2.345 84 c HA 0.564 5.135 4.570 0.000 0.000 0.323 84 c C 0.150 174.377 174.090 0.229 0.000 1.276 84 c CA -0.815 55.620 56.329 0.176 0.000 1.543 84 c CB 0.464 43.010 42.510 0.060 0.000 2.211 84 c HN 0.396 nan 8.230 nan 0.000 0.493 85 R N 2.178 122.865 120.500 0.310 0.000 2.476 85 R HA 0.461 4.801 4.340 0.000 0.000 0.305 85 R C -1.019 175.411 176.300 0.218 0.000 0.965 85 R CA -0.837 55.411 56.100 0.247 0.000 0.867 85 R CB 1.672 32.050 30.300 0.129 0.000 1.176 85 R HN 0.609 nan 8.270 nan 0.000 0.447 86 L N 3.154 124.426 121.223 0.081 0.000 2.559 86 L HA 0.004 4.344 4.340 0.000 0.000 0.274 86 L C 0.465 177.232 176.870 -0.172 0.000 1.205 86 L CA 0.724 55.363 54.840 -0.335 0.000 0.907 86 L CB 0.676 42.583 42.059 -0.253 0.000 1.153 86 L HN 0.740 nan 8.230 nan 0.000 0.490 87 T N 1.040 115.470 114.554 -0.206 0.000 2.926 87 T HA 0.042 4.392 4.350 0.000 0.000 0.307 87 T C 1.159 175.813 174.700 -0.077 0.000 1.059 87 T CA 0.145 62.187 62.100 -0.095 0.000 1.122 87 T CB 0.378 69.199 68.868 -0.078 0.000 0.972 87 T HN 0.749 nan 8.240 nan 0.000 0.545 88 N N 2.483 121.159 118.700 -0.040 0.000 2.094 88 N HA -0.086 4.654 4.740 0.000 0.000 0.191 88 N C 2.149 177.640 175.510 -0.031 0.000 1.023 88 N CA 2.155 55.188 53.050 -0.028 0.000 0.857 88 N CB -0.917 37.562 38.487 -0.014 0.000 1.013 88 N HN 0.853 nan 8.380 nan 0.000 0.426 89 G N -1.109 107.670 108.800 -0.034 0.000 2.484 89 G HA2 -0.058 3.902 3.960 0.000 0.000 0.218 89 G HA3 -0.058 3.902 3.960 0.000 0.000 0.218 89 G C 0.423 175.300 174.900 -0.040 0.000 1.130 89 G CA 0.202 45.283 45.100 -0.031 0.000 0.784 89 G HN 0.305 nan 8.290 nan 0.000 0.543 90 S N 0.810 116.472 115.700 -0.063 0.000 2.549 90 S HA 0.368 4.838 4.470 0.000 0.000 0.286 90 S C 0.237 174.813 174.600 -0.040 0.000 1.314 90 S CA -0.072 58.084 58.200 -0.074 0.000 1.062 90 S CB 0.479 63.590 63.200 -0.147 0.000 0.865 90 S HN 0.606 nan 8.310 nan 0.000 0.498 91 R N 1.981 122.469 120.500 -0.021 0.000 2.574 91 R HA 0.313 4.653 4.340 0.000 0.000 0.288 91 R C -1.198 175.128 176.300 0.043 0.000 1.004 91 R CA -0.899 55.214 56.100 0.022 0.000 0.895 91 R CB 0.624 30.936 30.300 0.020 0.000 1.191 91 R HN 0.529 nan 8.270 nan 0.000 0.444 92 Y N 4.841 125.124 120.300 -0.027 0.000 2.987 92 Y HA -0.071 4.479 4.550 0.000 0.000 0.339 92 Y C -1.061 174.834 175.900 -0.008 0.000 1.272 92 Y CA -0.381 57.712 58.100 -0.012 0.000 1.562 92 Y CB 0.639 39.098 38.460 -0.002 0.000 1.253 92 Y HN 0.594 nan 8.280 nan 0.000 0.604 93 P HA -0.018 nan 4.420 nan 0.000 0.249 93 P C -0.564 176.537 177.300 -0.331 0.000 1.229 93 P CA 0.321 62.806 63.100 -1.026 0.000 0.788 93 P CB 0.040 31.173 31.700 -0.945 0.000 1.072 94 N N 0.884 119.475 118.700 -0.182 0.000 2.421 94 N HA 0.042 4.782 4.740 0.000 0.000 0.260 94 N C -1.066 174.415 175.510 -0.050 0.000 1.173 94 N CA -0.119 52.877 53.050 -0.090 0.000 0.960 94 N CB -0.530 37.914 38.487 -0.072 0.000 1.273 94 N HN -0.024 nan 8.380 nan 0.000 0.497 95 c N 3.648 122.241 118.600 -0.012 0.000 2.250 95 c HA 0.762 5.332 4.570 0.000 0.000 0.319 95 c C 0.504 174.555 174.090 -0.066 0.000 1.124 95 c CA -0.989 55.324 56.329 -0.026 0.000 1.527 95 c CB -1.179 41.437 42.510 0.176 0.000 2.001 95 c HN 0.773 nan 8.230 nan 0.000 0.435 96 A N 3.189 125.875 122.820 -0.223 0.000 2.325 96 A HA 0.905 5.225 4.320 0.000 0.000 0.333 96 A C -1.372 175.994 177.584 -0.363 0.000 1.155 96 A CA -0.285 51.672 52.037 -0.132 0.000 0.814 96 A CB 0.763 19.722 19.000 -0.068 0.000 1.206 96 A HN 0.765 nan 8.150 nan 0.000 0.482 97 Y N 0.108 120.431 120.300 0.037 0.000 2.492 97 Y HA 0.497 5.047 4.550 0.000 0.000 0.346 97 Y C 0.454 176.387 175.900 0.055 0.000 0.997 97 Y CA -0.566 57.564 58.100 0.051 0.000 1.025 97 Y CB 2.016 40.516 38.460 0.067 0.000 1.263 97 Y HN 0.705 nan 8.280 nan 0.000 0.454 98 R N 1.071 121.691 120.500 0.199 0.000 2.357 98 R HA 0.482 4.822 4.340 0.000 0.000 0.296 98 R C -0.821 175.586 176.300 0.180 0.000 1.052 98 R CA -0.348 55.841 56.100 0.148 0.000 0.988 98 R CB 1.048 31.407 30.300 0.098 0.000 1.025 98 R HN 0.595 nan 8.270 nan 0.000 0.469 99 T N 1.132 115.776 114.554 0.151 0.000 2.767 99 T HA 0.182 4.532 4.350 0.000 0.000 0.284 99 T C -0.352 174.406 174.700 0.097 0.000 0.973 99 T CA -0.273 61.919 62.100 0.153 0.000 0.996 99 T CB 1.333 70.298 68.868 0.162 0.000 0.927 99 T HN 0.369 nan 8.240 nan 0.000 0.456 100 S N 4.999 120.752 115.700 0.089 0.000 2.664 100 S HA 0.465 4.936 4.470 0.000 0.000 0.262 100 S C -2.762 171.863 174.600 0.042 0.000 1.229 100 S CA -1.536 56.699 58.200 0.058 0.000 1.151 100 S CB 0.480 63.718 63.200 0.063 0.000 1.054 100 S HN 0.356 nan 8.310 nan 0.000 0.483 101 P HA 0.383 nan 4.420 nan 0.000 0.275 101 P C -1.016 176.294 177.300 0.016 0.000 1.227 101 P CA -0.231 62.862 63.100 -0.012 0.000 0.781 101 P CB 0.680 32.332 31.700 -0.080 0.000 0.906 102 K N 0.667 121.089 120.400 0.037 0.000 2.578 102 K HA 0.541 4.861 4.320 0.000 0.000 0.287 102 K C -1.189 175.426 176.600 0.025 0.000 1.010 102 K CA -0.979 55.327 56.287 0.032 0.000 0.889 102 K CB 1.512 34.035 32.500 0.037 0.000 1.514 102 K HN 0.225 nan 8.250 nan 0.000 0.424 103 E N 0.992 121.182 120.200 -0.016 0.000 2.158 103 E HA 0.413 4.763 4.350 0.000 0.000 0.271 103 E C -0.936 175.643 176.600 -0.036 0.000 0.911 103 E CA -0.984 55.368 56.400 -0.080 0.000 0.767 103 E CB 1.546 31.125 29.700 -0.200 0.000 1.120 103 E HN 0.251 nan 8.360 nan 0.000 0.405 104 R N 1.376 121.860 120.500 -0.026 0.000 2.707 104 R HA 0.333 4.673 4.340 0.000 0.000 0.272 104 R C -0.725 175.563 176.300 -0.019 0.000 1.011 104 R CA -0.840 55.280 56.100 0.034 0.000 0.893 104 R CB 1.217 31.576 30.300 0.098 0.000 1.233 104 R HN 0.620 nan 8.270 nan 0.000 0.464 105 H N 2.443 121.530 119.070 0.027 0.000 2.764 105 H HA 0.232 4.788 4.556 0.000 0.000 0.341 105 H C 0.516 175.860 175.328 0.026 0.000 1.072 105 H CA 0.250 56.312 56.048 0.023 0.000 1.444 105 H CB 1.077 30.843 29.762 0.006 0.000 1.458 105 H HN 0.421 nan 8.280 nan 0.000 0.572 106 I N 0.720 121.352 120.570 0.103 0.000 2.488 106 I HA 0.474 4.644 4.170 0.000 0.000 0.299 106 I C -0.415 175.631 176.117 -0.119 0.000 0.984 106 I CA -0.774 60.522 61.300 -0.006 0.000 1.250 106 I CB 1.307 39.363 38.000 0.093 0.000 1.389 106 I HN 0.334 nan 8.210 nan 0.000 0.488 107 I N 6.257 126.619 120.570 -0.345 0.000 2.410 107 I HA 0.453 4.623 4.170 0.000 0.000 0.286 107 I C -0.482 175.371 176.117 -0.440 0.000 1.009 107 I CA -0.900 60.233 61.300 -0.279 0.000 1.111 107 I CB 1.912 39.787 38.000 -0.208 0.000 1.262 107 I HN 0.561 nan 8.210 nan 0.000 0.443 108 V N 2.736 122.498 119.914 -0.253 0.000 2.823 108 V HA 0.913 5.033 4.120 0.000 0.000 0.312 108 V C -0.014 176.023 176.094 -0.095 0.000 1.072 108 V CA -0.733 61.424 62.300 -0.237 0.000 0.937 108 V CB 1.705 33.389 31.823 -0.233 0.000 1.013 108 V HN 0.736 nan 8.190 nan 0.000 0.430 109 A N 2.432 125.227 122.820 -0.041 0.000 2.331 109 A HA 0.741 5.061 4.320 0.000 0.000 0.283 109 A C -0.019 177.481 177.584 -0.140 0.000 1.142 109 A CA -0.271 51.764 52.037 -0.004 0.000 0.812 109 A CB 0.271 19.323 19.000 0.087 0.000 1.074 109 A HN 1.162 nan 8.150 nan 0.000 0.497 110 c N 1.371 119.859 118.600 -0.186 0.000 2.614 110 c HA 0.904 5.474 4.570 0.000 0.000 0.320 110 c C -0.059 173.651 174.090 -0.633 0.000 1.200 110 c CA -0.369 55.616 56.329 -0.574 0.000 1.700 110 c CB 1.045 42.944 42.510 -1.017 0.000 2.275 110 c HN 1.034 nan 8.230 nan 0.000 0.492 111 E N 0.808 120.620 120.200 -0.648 0.000 2.401 111 E HA 0.598 4.948 4.350 0.000 0.000 0.280 111 E C -0.408 176.133 176.600 -0.098 0.000 1.039 111 E CA -0.073 56.180 56.400 -0.246 0.000 0.814 111 E CB 1.327 30.979 29.700 -0.080 0.000 1.275 111 E HN 1.691 nan 8.360 nan 0.000 0.448 112 G N 0.478 109.348 108.800 0.117 0.000 2.631 112 G HA2 0.106 4.066 3.960 0.000 0.000 0.504 112 G HA3 0.106 4.066 3.960 0.000 0.000 0.504 112 G C -0.836 174.165 174.900 0.168 0.000 1.306 112 G CA -0.316 44.846 45.100 0.105 0.000 0.897 112 G HN 1.013 nan 8.290 nan 0.000 0.520 113 S N 1.227 116.991 115.700 0.107 0.000 2.774 113 S HA 0.697 5.167 4.470 0.000 0.000 0.297 113 S C -1.369 173.277 174.600 0.076 0.000 1.143 113 S CA -0.199 58.063 58.200 0.104 0.000 1.090 113 S CB 0.720 63.966 63.200 0.075 0.000 1.019 113 S HN 0.899 nan 8.310 nan 0.000 0.482 114 P HA 0.195 nan 4.420 nan 0.000 0.272 114 P C -1.251 176.142 177.300 0.154 0.000 1.230 114 P CA -0.409 62.768 63.100 0.128 0.000 0.788 114 P CB 0.262 32.028 31.700 0.110 0.000 0.949 115 Y N 2.152 122.481 120.300 0.048 0.000 2.585 115 Y HA 0.357 4.908 4.550 0.000 0.000 0.354 115 Y C 0.110 175.916 175.900 -0.156 0.000 1.024 115 Y CA -0.313 57.752 58.100 -0.057 0.000 1.321 115 Y CB -0.163 38.254 38.460 -0.071 0.000 1.151 115 Y HN 0.242 nan 8.280 nan 0.000 0.525 116 V N 3.989 123.691 119.914 -0.353 0.000 3.102 116 V HA 0.740 4.860 4.120 0.000 0.000 0.312 116 V C -2.986 172.826 176.094 -0.471 0.000 1.135 116 V CA -3.372 58.731 62.300 -0.328 0.000 1.022 116 V CB 2.040 33.775 31.823 -0.148 0.000 1.056 116 V HN 0.464 nan 8.190 nan 0.000 0.436 117 P HA 0.274 nan 4.420 nan 0.000 0.267 117 P C 0.456 177.338 177.300 -0.697 0.000 1.205 117 P CA 0.301 62.919 63.100 -0.802 0.000 0.765 117 P CB 0.957 31.847 31.700 -1.349 0.000 0.828 118 V N -0.125 119.544 119.914 -0.409 0.000 3.398 118 V HA 0.383 4.503 4.120 0.000 0.000 0.298 118 V C -0.053 176.164 176.094 0.206 0.000 1.496 118 V CA 0.201 62.459 62.300 -0.070 0.000 1.044 118 V CB -0.774 31.024 31.823 -0.042 0.000 0.880 118 V HN 0.577 nan 8.190 nan 0.000 0.443 119 H N -0.255 118.853 119.070 0.064 0.000 3.087 119 H HA 0.532 5.088 4.556 0.000 0.000 0.348 119 H C -1.958 173.509 175.328 0.232 0.000 1.092 119 H CA -0.793 55.380 56.048 0.209 0.000 1.285 119 H CB 1.708 31.508 29.762 0.063 0.000 1.875 119 H HN 0.132 nan 8.280 nan 0.000 0.512 120 F N 4.880 124.598 119.950 -0.387 0.000 2.413 120 F HA 0.192 4.720 4.527 0.000 0.000 0.359 120 F C 0.632 175.939 175.800 -0.822 0.000 1.122 120 F CA -0.002 57.669 58.000 -0.548 0.000 1.160 120 F CB 0.734 39.116 39.000 -1.030 0.000 1.146 120 F HN 0.808 nan 8.300 nan 0.000 0.514 121 D N 3.573 123.483 120.400 -0.817 0.000 2.197 121 D HA 0.340 4.980 4.640 0.000 0.000 0.212 121 D C -0.145 176.015 176.300 -0.233 0.000 0.963 121 D CA 1.129 54.890 54.000 -0.399 0.000 0.864 121 D CB 0.426 41.154 40.800 -0.120 0.000 1.009 121 D HN 0.567 nan 8.370 nan 0.000 0.479 122 A N -1.188 121.388 122.820 -0.407 0.000 2.544 122 A HA 0.600 4.920 4.320 0.000 0.000 0.291 122 A C -1.399 176.079 177.584 -0.177 0.000 1.055 122 A CA -0.283 51.665 52.037 -0.147 0.000 0.651 122 A CB 0.892 19.842 19.000 -0.084 0.000 1.296 122 A HN 0.196 nan 8.150 nan 0.000 0.431 123 S N -0.796 114.935 115.700 0.052 0.000 2.569 123 S HA 0.897 5.367 4.470 0.000 0.000 0.280 123 S C -0.598 174.048 174.600 0.077 0.000 1.111 123 S CA -0.105 58.153 58.200 0.097 0.000 0.887 123 S CB 1.194 64.537 63.200 0.239 0.000 1.095 123 S HN 2.326 nan 8.310 nan 0.000 0.476 124 V N -0.838 119.131 119.914 0.092 0.000 3.012 124 V HA 0.614 4.734 4.120 0.000 0.000 0.307 124 V C 0.639 176.806 176.094 0.122 0.000 1.166 124 V CA -0.724 61.619 62.300 0.072 0.000 0.974 124 V CB 1.533 33.366 31.823 0.017 0.000 1.040 124 V HN 1.087 nan 8.190 nan 0.000 0.428 125 E N 1.826 122.080 120.200 0.091 0.000 2.112 125 E HA -0.064 4.286 4.350 0.000 0.000 0.190 125 E C 0.527 177.208 176.600 0.135 0.000 0.979 125 E CA 0.936 57.409 56.400 0.121 0.000 0.814 125 E CB 0.145 29.886 29.700 0.068 0.000 0.762 125 E HN 0.982 nan 8.360 nan 0.000 0.460 126 D N 1.319 121.729 120.400 0.017 0.000 2.350 126 D HA -0.015 4.625 4.640 0.000 0.000 0.249 126 D C -0.173 175.961 176.300 -0.277 0.000 1.119 126 D CA -0.131 53.834 54.000 -0.058 0.000 0.886 126 D CB 1.426 42.191 40.800 -0.058 0.000 1.195 126 D HN 0.047 nan 8.370 nan 0.000 0.437 127 S N 1.872 117.429 115.700 -0.240 0.000 2.617 127 S HA 0.584 5.054 4.470 0.000 0.000 0.269 127 S C 0.264 174.734 174.600 -0.216 0.000 1.292 127 S CA -0.278 57.692 58.200 -0.384 0.000 1.010 127 S CB 1.483 64.648 63.200 -0.058 0.000 0.944 127 S HN 0.817 nan 8.310 nan 0.000 0.536 128 T N 0.000 114.437 114.554 -0.194 0.000 3.816 128 T HA 0.000 4.350 4.350 0.000 0.000 0.228 128 T CA 0.000 62.042 62.100 -0.096 0.000 1.349 128 T CB 0.000 68.826 68.868 -0.071 0.000 0.612 128 T HN 0.000 nan 8.240 nan 0.000 0.658