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 2e0j_1_A DATA FIRST_RESID 1 DATA SEQUENCE KESRAKKFQR QHMDSDSSPS SSSTYcNQMM 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 0.000 176.612 176.600 0.021 0.000 0.988 1 K CA 0.000 56.297 56.287 0.016 0.000 0.838 1 K CB 0.000 32.510 32.500 0.016 0.000 1.064 2 E N 2.446 122.659 120.200 0.023 0.000 2.351 2 E HA 0.074 4.424 4.350 0.000 0.000 0.266 2 E C -0.051 176.571 176.600 0.036 0.000 1.031 2 E CA -0.044 56.374 56.400 0.029 0.000 0.911 2 E CB 0.688 30.405 29.700 0.028 0.000 0.986 2 E HN 0.606 nan 8.360 nan 0.000 0.446 3 S N 4.589 120.314 115.700 0.041 0.000 2.593 3 S HA 0.161 4.631 4.470 0.000 0.000 0.269 3 S C 1.160 175.797 174.600 0.062 0.000 1.334 3 S CA -0.728 57.500 58.200 0.046 0.000 1.015 3 S CB 1.547 64.773 63.200 0.044 0.000 0.912 3 S HN 0.594 nan 8.310 nan 0.000 0.541 4 R N 1.175 121.713 120.500 0.063 0.000 2.096 4 R HA -0.088 4.252 4.340 0.000 0.000 0.235 4 R C 2.568 178.940 176.300 0.119 0.000 1.127 4 R CA 1.523 57.675 56.100 0.087 0.000 0.968 4 R CB -1.643 28.698 30.300 0.068 0.000 0.861 4 R HN 0.879 nan 8.270 nan 0.000 0.440 5 A N 1.574 124.445 122.820 0.085 0.000 1.883 5 A HA -0.171 4.149 4.320 0.000 0.000 0.217 5 A C 2.029 179.708 177.584 0.158 0.000 1.186 5 A CA 1.413 53.507 52.037 0.095 0.000 0.624 5 A CB -0.223 18.805 19.000 0.047 0.000 0.822 5 A HN 0.075 nan 8.150 nan 0.000 0.444 6 K N -0.044 120.425 120.400 0.114 0.000 2.148 6 K HA -0.102 4.218 4.320 0.000 0.000 0.204 6 K C 1.934 178.600 176.600 0.111 0.000 1.050 6 K CA 1.572 57.921 56.287 0.104 0.000 0.942 6 K CB -0.384 32.155 32.500 0.066 0.000 0.724 6 K HN 0.658 nan 8.250 nan 0.000 0.446 7 K N 0.117 120.587 120.400 0.117 0.000 2.097 7 K HA -0.131 4.189 4.320 0.000 0.000 0.206 7 K C 2.087 178.769 176.600 0.137 0.000 1.049 7 K CA 0.986 57.333 56.287 0.101 0.000 0.933 7 K CB -0.222 32.337 32.500 0.100 0.000 0.717 7 K HN 0.027 nan 8.250 nan 0.000 0.442 8 F N 2.007 122.012 119.950 0.091 0.000 2.134 8 F HA -0.201 4.326 4.527 0.000 0.000 0.299 8 F C 2.171 178.049 175.800 0.129 0.000 1.097 8 F CA 1.589 59.683 58.000 0.156 0.000 1.264 8 F CB -0.040 39.042 39.000 0.136 0.000 1.001 8 F HN 0.127 nan 8.300 nan 0.000 0.479 9 Q N -0.106 119.822 119.800 0.213 0.000 2.084 9 Q HA -0.235 4.105 4.340 0.000 0.000 0.202 9 Q C 2.404 178.390 176.000 -0.023 0.000 0.978 9 Q CA 1.707 57.566 55.803 0.093 0.000 0.844 9 Q CB -0.366 28.456 28.738 0.141 0.000 0.898 9 Q HN 0.448 nan 8.270 nan 0.000 0.426 10 R N 0.834 121.324 120.500 -0.018 0.000 2.073 10 R HA -0.168 4.172 4.340 0.000 0.000 0.234 10 R C 1.948 178.195 176.300 -0.090 0.000 1.134 10 R CA 1.613 57.690 56.100 -0.038 0.000 0.952 10 R CB 0.081 30.366 30.300 -0.026 0.000 0.850 10 R HN 0.306 nan 8.270 nan 0.000 0.433 11 Q N -1.639 118.006 119.800 -0.258 0.000 2.331 11 Q HA -0.048 4.292 4.340 0.000 0.000 0.203 11 Q C 0.674 175.997 176.000 -1.129 0.000 0.944 11 Q CA 0.737 56.166 55.803 -0.624 0.000 0.892 11 Q CB 0.552 28.866 28.738 -0.708 0.000 0.983 11 Q HN 0.575 nan 8.270 nan 0.000 0.482 12 H N -2.210 116.574 119.070 -0.476 0.000 3.540 12 H HA 0.267 4.823 4.556 0.000 0.000 0.259 12 H C -0.084 175.055 175.328 -0.315 0.000 1.197 12 H CA -0.010 55.643 56.048 -0.658 0.000 1.136 12 H CB 1.018 30.143 29.762 -1.062 0.000 1.605 12 H HN 0.073 nan 8.280 nan 0.000 0.657 13 M N 1.067 120.641 119.600 -0.042 0.000 2.436 13 M HA 0.267 4.747 4.480 0.000 0.000 0.331 13 M C -0.677 175.640 176.300 0.028 0.000 1.135 13 M CA -0.359 54.961 55.300 0.032 0.000 0.987 13 M CB 2.194 34.828 32.600 0.057 0.000 1.687 13 M HN -0.051 nan 8.290 nan 0.000 0.445 14 D N 0.649 121.024 120.400 -0.042 0.000 2.586 14 D HA 0.336 4.976 4.640 0.000 0.000 0.254 14 D C 0.003 176.269 176.300 -0.057 0.000 1.248 14 D CA 0.037 53.961 54.000 -0.126 0.000 0.843 14 D CB 0.805 41.418 40.800 -0.313 0.000 1.332 14 D HN 0.427 nan 8.370 nan 0.000 0.523 15 S N 0.605 116.311 115.700 0.010 0.000 2.470 15 S HA -0.023 4.448 4.470 0.000 0.000 0.225 15 S C 1.148 175.780 174.600 0.053 0.000 1.006 15 S CA 0.403 58.633 58.200 0.050 0.000 0.934 15 S CB 0.392 63.624 63.200 0.054 0.000 0.778 15 S HN 0.452 nan 8.310 nan 0.000 0.517 16 D N 1.444 121.864 120.400 0.034 0.000 2.355 16 D HA 0.086 4.726 4.640 0.000 0.000 0.206 16 D C 1.165 177.489 176.300 0.040 0.000 1.010 16 D CA 0.247 54.265 54.000 0.030 0.000 0.875 16 D CB 0.065 40.872 40.800 0.012 0.000 0.966 16 D HN 0.431 nan 8.370 nan 0.000 0.512 17 S N 0.630 116.369 115.700 0.065 0.000 2.634 17 S HA 0.262 4.732 4.470 0.000 0.000 0.261 17 S C 0.627 175.273 174.600 0.078 0.000 1.271 17 S CA -0.742 57.506 58.200 0.081 0.000 0.985 17 S CB 1.249 64.535 63.200 0.142 0.000 0.968 17 S HN 0.118 nan 8.310 nan 0.000 0.568 18 S N 0.898 116.619 115.700 0.035 0.000 2.566 18 S HA 0.181 4.651 4.470 0.000 0.000 0.280 18 S C -1.517 173.028 174.600 -0.092 0.000 1.343 18 S CA -0.739 57.446 58.200 -0.024 0.000 1.036 18 S CB -0.366 62.810 63.200 -0.040 0.000 0.866 18 S HN 0.722 nan 8.310 nan 0.000 0.526 19 P HA -0.006 nan 4.420 nan 0.000 0.219 19 P C 0.071 177.040 177.300 -0.551 0.000 1.146 19 P CA 0.731 63.610 63.100 -0.368 0.000 0.808 19 P CB -0.141 31.365 31.700 -0.324 0.000 0.779 20 S N 0.550 116.040 115.700 -0.350 0.000 2.409 20 S HA 0.247 4.717 4.470 0.000 0.000 0.308 20 S C 0.186 174.605 174.600 -0.302 0.000 1.080 20 S CA -0.322 57.692 58.200 -0.309 0.000 1.081 20 S CB -0.170 62.920 63.200 -0.184 0.000 1.009 20 S HN 0.038 nan 8.310 nan 0.000 0.502 21 S N 3.434 118.872 115.700 -0.437 0.000 2.465 21 S HA 0.174 4.644 4.470 0.000 0.000 0.280 21 S C 0.878 175.373 174.600 -0.175 0.000 1.232 21 S CA -0.780 57.141 58.200 -0.465 0.000 1.066 21 S CB 0.281 63.038 63.200 -0.739 0.000 0.929 21 S HN 0.791 nan 8.310 nan 0.000 0.494 22 S N 2.631 118.307 115.700 -0.040 0.000 2.641 22 S HA 0.193 4.663 4.470 0.000 0.000 0.261 22 S C 1.607 176.242 174.600 0.059 0.000 1.257 22 S CA -0.155 58.052 58.200 0.012 0.000 0.983 22 S CB 0.523 63.742 63.200 0.032 0.000 0.990 22 S HN 0.762 nan 8.310 nan 0.000 0.572 23 S N -0.201 115.529 115.700 0.049 0.000 2.419 23 S HA -0.120 4.350 4.470 0.000 0.000 0.233 23 S C 1.527 176.182 174.600 0.092 0.000 1.016 23 S CA 1.300 59.538 58.200 0.063 0.000 0.974 23 S CB -1.470 61.755 63.200 0.042 0.000 0.786 23 S HN 1.095 nan 8.310 nan 0.000 0.492 24 T N -3.071 111.538 114.554 0.092 0.000 3.054 24 T HA 0.234 4.584 4.350 0.000 0.000 0.255 24 T C 1.162 175.922 174.700 0.100 0.000 1.035 24 T CA -0.175 61.977 62.100 0.086 0.000 0.941 24 T CB -0.651 68.246 68.868 0.049 0.000 1.026 24 T HN 0.385 nan 8.240 nan 0.000 0.533 25 Y N 1.538 121.834 120.300 -0.007 0.000 2.069 25 Y HA -0.272 4.278 4.550 0.000 0.000 0.278 25 Y C 2.413 178.275 175.900 -0.063 0.000 1.175 25 Y CA 1.618 59.694 58.100 -0.040 0.000 1.134 25 Y CB -0.816 37.630 38.460 -0.023 0.000 0.965 25 Y HN 0.357 nan 8.280 nan 0.000 0.498 26 c N 0.725 119.401 118.600 0.126 0.000 2.440 26 c HA -0.148 4.422 4.570 0.000 0.000 0.278 26 c C 2.475 176.513 174.090 -0.086 0.000 1.295 26 c CA 1.073 57.393 56.329 -0.016 0.000 1.738 26 c CB -1.380 41.209 42.510 0.132 0.000 1.987 26 c HN 0.643 nan 8.230 nan 0.000 0.492 27 N N 0.892 119.630 118.700 0.063 0.000 2.069 27 N HA -0.142 4.598 4.740 0.000 0.000 0.191 27 N C 1.861 177.361 175.510 -0.017 0.000 1.031 27 N CA 1.355 54.468 53.050 0.105 0.000 0.852 27 N CB -0.491 38.054 38.487 0.096 0.000 1.018 27 N HN 0.587 nan 8.380 nan 0.000 0.423 28 Q N -0.016 119.726 119.800 -0.097 0.000 2.049 28 Q HA 0.078 4.418 4.340 0.000 0.000 0.198 28 Q C 2.105 177.958 176.000 -0.245 0.000 0.971 28 Q CA 0.779 56.492 55.803 -0.150 0.000 0.833 28 Q CB -0.277 28.366 28.738 -0.160 0.000 0.896 28 Q HN 0.397 nan 8.270 nan 0.000 0.434 29 M N -0.072 119.272 119.600 -0.427 0.000 2.117 29 M HA -0.084 4.396 4.480 0.000 0.000 0.262 29 M C 2.052 178.169 176.300 -0.305 0.000 1.065 29 M CA 1.148 56.109 55.300 -0.565 0.000 1.114 29 M CB -0.660 31.265 32.600 -1.125 0.000 1.361 29 M HN 0.200 nan 8.290 nan 0.000 0.408 30 M N -0.458 118.999 119.600 -0.237 0.000 2.229 30 M HA -0.129 4.351 4.480 0.000 0.000 0.264 30 M C 2.241 178.497 176.300 -0.073 0.000 1.063 30 M CA 1.198 56.395 55.300 -0.172 0.000 1.114 30 M CB -1.360 30.962 32.600 -0.464 0.000 1.387 30 M HN 0.251 nan 8.290 nan 0.000 0.420 31 L N 0.550 121.737 121.223 -0.060 0.000 2.023 31 L HA -0.091 4.249 4.340 0.000 0.000 0.205 31 L C 2.263 179.102 176.870 -0.051 0.000 1.073 31 L CA 1.386 56.211 54.840 -0.025 0.000 0.745 31 L CB -1.057 40.992 42.059 -0.017 0.000 0.900 31 L HN 0.197 nan 8.230 nan 0.000 0.435 32 L N -0.126 121.038 121.223 -0.099 0.000 2.043 32 L HA -0.173 4.167 4.340 0.000 0.000 0.212 32 L C 2.085 178.902 176.870 -0.088 0.000 1.075 32 L CA 1.714 56.490 54.840 -0.107 0.000 0.752 32 L CB -0.541 41.417 42.059 -0.169 0.000 0.891 32 L HN 0.233 nan 8.230 nan 0.000 0.432 33 R N 0.503 120.950 120.500 -0.088 0.000 2.356 33 R HA 0.127 4.467 4.340 0.000 0.000 0.234 33 R C 0.150 176.428 176.300 -0.036 0.000 0.929 33 R CA 0.141 56.211 56.100 -0.050 0.000 1.084 33 R CB -1.039 29.265 30.300 0.007 0.000 1.105 33 R HN 0.476 nan 8.270 nan 0.000 0.515 34 N N 0.459 119.142 118.700 -0.028 0.000 2.758 34 N HA -0.178 4.562 4.740 0.000 0.000 0.248 34 N C 0.095 175.597 175.510 -0.014 0.000 1.076 34 N CA 0.797 53.840 53.050 -0.013 0.000 0.696 34 N CB -1.088 37.392 38.487 -0.013 0.000 0.979 34 N HN 0.335 nan 8.380 nan 0.000 0.550 35 M N -0.728 118.863 119.600 -0.015 0.000 2.404 35 M HA 0.057 4.537 4.480 0.000 0.000 0.271 35 M C 0.828 177.155 176.300 0.045 0.000 1.128 35 M CA 0.502 55.791 55.300 -0.018 0.000 0.982 35 M CB 0.332 32.884 32.600 -0.081 0.000 1.445 35 M HN 0.200 nan 8.290 nan 0.000 0.495 36 T N -3.043 111.560 114.554 0.081 0.000 3.487 36 T HA 0.267 4.617 4.350 0.000 0.000 0.287 36 T C 0.011 174.828 174.700 0.195 0.000 1.004 36 T CA -0.568 61.633 62.100 0.169 0.000 0.977 36 T CB 0.186 69.183 68.868 0.216 0.000 1.180 36 T HN 0.020 nan 8.240 nan 0.000 0.490 37 Q N 1.427 121.277 119.800 0.083 0.000 2.389 37 Q HA 0.458 4.798 4.340 0.000 0.000 0.244 37 Q C 1.370 177.287 176.000 -0.139 0.000 1.056 37 Q CA 0.720 56.544 55.803 0.036 0.000 0.908 37 Q CB 0.669 29.415 28.738 0.014 0.000 1.273 37 Q HN 0.817 nan 8.270 nan 0.000 0.471 38 G N 3.282 111.814 108.800 -0.446 0.000 2.184 38 G HA2 -0.321 3.639 3.960 0.000 0.000 0.264 38 G HA3 -0.321 3.639 3.960 0.000 0.000 0.264 38 G C 0.161 174.523 174.900 -0.898 0.000 0.975 38 G CA 0.681 45.226 45.100 -0.925 0.000 0.642 38 G HN 0.618 nan 8.290 nan 0.000 0.536 39 R N -2.082 118.134 120.500 -0.473 0.000 2.709 39 R HA 0.579 4.919 4.340 0.000 0.000 0.270 39 R C -1.178 175.179 176.300 0.096 0.000 1.038 39 R CA -0.583 55.438 56.100 -0.132 0.000 0.872 39 R CB 0.288 30.533 30.300 -0.091 0.000 1.259 39 R HN 0.323 nan 8.270 nan 0.000 0.473 40 c N 1.782 120.465 118.600 0.138 0.000 2.239 40 c HA 0.354 4.924 4.570 0.000 0.000 0.325 40 c C 0.370 174.560 174.090 0.167 0.000 1.231 40 c CA -0.533 55.908 56.329 0.186 0.000 1.652 40 c CB 0.212 42.781 42.510 0.098 0.000 2.284 40 c HN 0.753 nan 8.230 nan 0.000 0.499 41 K N 4.367 124.888 120.400 0.201 0.000 2.472 41 K HA 0.045 4.365 4.320 0.000 0.000 0.280 41 K C -1.562 175.167 176.600 0.216 0.000 1.028 41 K CA -0.587 55.787 56.287 0.144 0.000 1.045 41 K CB 0.753 33.297 32.500 0.072 0.000 0.902 41 K HN 0.344 nan 8.250 nan 0.000 0.478 42 P HA -0.120 nan 4.420 nan 0.000 0.216 42 P C -0.621 176.781 177.300 0.171 0.000 1.153 42 P CA 0.676 63.849 63.100 0.122 0.000 0.848 42 P CB 0.340 32.080 31.700 0.065 0.000 0.787 43 V N -0.894 119.093 119.914 0.122 0.000 2.733 43 V HA 0.474 4.594 4.120 0.000 0.000 0.306 43 V C -0.794 175.297 176.094 -0.005 0.000 1.084 43 V CA -0.621 61.730 62.300 0.085 0.000 0.905 43 V CB 2.004 33.862 31.823 0.059 0.000 1.010 43 V HN -0.077 nan 8.190 nan 0.000 0.424 44 N N 1.273 119.919 118.700 -0.089 0.000 2.277 44 N HA 0.669 5.409 4.740 0.000 0.000 0.286 44 N C -1.185 174.098 175.510 -0.378 0.000 1.140 44 N CA -0.259 52.624 53.050 -0.278 0.000 0.799 44 N CB 2.562 40.786 38.487 -0.440 0.000 1.596 44 N HN 0.639 nan 8.380 nan 0.000 0.473 45 T N 2.336 116.563 114.554 -0.544 0.000 2.779 45 T HA 0.520 4.870 4.350 0.000 0.000 0.280 45 T C -1.048 173.218 174.700 -0.724 0.000 0.987 45 T CA -0.166 61.593 62.100 -0.569 0.000 0.966 45 T CB 0.096 68.493 68.868 -0.786 0.000 0.933 45 T HN 0.241 nan 8.240 nan 0.000 0.442 46 F N 1.636 121.465 119.950 -0.202 0.000 2.450 46 F HA 0.582 5.109 4.527 0.000 0.000 0.332 46 F C 0.081 175.794 175.800 -0.144 0.000 1.093 46 F CA -1.095 56.791 58.000 -0.191 0.000 1.003 46 F CB 1.443 40.365 39.000 -0.130 0.000 1.151 46 F HN 0.169 nan 8.300 nan 0.000 0.474 47 V N 3.119 123.071 119.914 0.062 0.000 2.370 47 V HA 0.206 4.326 4.120 0.000 0.000 0.283 47 V C -0.102 176.022 176.094 0.049 0.000 1.023 47 V CA -0.742 61.619 62.300 0.102 0.000 0.857 47 V CB 0.821 32.746 31.823 0.170 0.000 0.985 47 V HN 0.643 nan 8.190 nan 0.000 0.443 48 H N 4.783 123.932 119.070 0.132 0.000 2.588 48 H HA 0.446 5.002 4.556 0.000 0.000 0.223 48 H C -0.268 175.124 175.328 0.107 0.000 1.804 48 H CA -0.089 56.013 56.048 0.090 0.000 1.269 48 H CB 0.372 30.151 29.762 0.029 0.000 1.670 48 H HN 0.645 nan 8.280 nan 0.000 0.539 49 E N 1.057 121.366 120.200 0.181 0.000 2.429 49 E HA 0.331 4.681 4.350 0.000 0.000 0.276 49 E C -2.706 173.961 176.600 0.111 0.000 0.953 49 E CA -2.254 54.236 56.400 0.150 0.000 0.787 49 E CB 1.968 31.751 29.700 0.138 0.000 1.307 49 E HN 0.157 nan 8.360 nan 0.000 0.458 50 P HA 0.012 nan 4.420 nan 0.000 0.266 50 P C 0.936 178.281 177.300 0.076 0.000 1.195 50 P CA -0.193 62.951 63.100 0.073 0.000 0.768 50 P CB 0.544 32.280 31.700 0.061 0.000 0.838 51 L N 5.444 126.712 121.223 0.074 0.000 2.042 51 L HA -0.163 4.177 4.340 0.000 0.000 0.210 51 L C 2.106 179.011 176.870 0.058 0.000 1.076 51 L CA 1.825 56.714 54.840 0.081 0.000 0.749 51 L CB -1.103 41.003 42.059 0.079 0.000 0.893 51 L HN 0.220 nan 8.230 nan 0.000 0.432 52 V N -0.344 119.599 119.914 0.048 0.000 2.392 52 V HA -0.288 3.832 4.120 0.000 0.000 0.249 52 V C 2.098 178.199 176.094 0.011 0.000 1.059 52 V CA 2.339 64.660 62.300 0.036 0.000 1.051 52 V CB -0.528 31.323 31.823 0.048 0.000 0.658 52 V HN 0.556 nan 8.190 nan 0.000 0.455 53 D N -0.380 120.033 120.400 0.021 0.000 2.144 53 D HA -0.107 4.533 4.640 0.000 0.000 0.200 53 D C 2.127 178.411 176.300 -0.027 0.000 0.978 53 D CA 1.594 55.595 54.000 0.000 0.000 0.833 53 D CB -0.170 40.648 40.800 0.029 0.000 0.961 53 D HN 0.454 nan 8.370 nan 0.000 0.470 54 V N 0.805 120.726 119.914 0.011 0.000 2.407 54 V HA -0.191 3.929 4.120 0.000 0.000 0.245 54 V C 2.428 178.474 176.094 -0.078 0.000 1.041 54 V CA 1.293 63.603 62.300 0.016 0.000 1.040 54 V CB -0.475 31.428 31.823 0.134 0.000 0.671 54 V HN 0.144 nan 8.190 nan 0.000 0.455 55 Q N 0.231 119.985 119.800 -0.076 0.000 2.135 55 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 55 Q C 2.076 177.923 176.000 -0.256 0.000 0.981 55 Q CA 1.634 57.356 55.803 -0.134 0.000 0.856 55 Q CB -0.281 28.427 28.738 -0.051 0.000 0.902 55 Q HN 0.590 nan 8.270 nan 0.000 0.425 56 N N 0.010 118.520 118.700 -0.317 0.000 2.443 56 N HA -0.099 4.641 4.740 0.000 0.000 0.184 56 N C 1.590 176.546 175.510 -0.924 0.000 1.037 56 N CA 0.588 53.167 53.050 -0.784 0.000 0.896 56 N CB -0.135 38.058 38.487 -0.490 0.000 0.959 56 N HN 0.056 nan 8.380 nan 0.000 0.442 57 V N 0.297 119.935 119.914 -0.460 0.000 2.568 57 V HA -0.252 3.868 4.120 0.000 0.000 0.253 57 V C 2.055 177.926 176.094 -0.373 0.000 1.072 57 V CA 1.055 63.166 62.300 -0.315 0.000 1.084 57 V CB -0.715 31.014 31.823 -0.156 0.000 0.676 57 V HN 0.387 nan 8.190 nan 0.000 0.469 58 c N 0.542 118.850 118.600 -0.487 0.000 2.443 58 c HA -0.053 4.517 4.570 0.000 0.000 0.290 58 c C 1.718 175.417 174.090 -0.652 0.000 1.476 58 c CA 0.463 56.439 56.329 -0.587 0.000 1.772 58 c CB -1.937 40.347 42.510 -0.377 0.000 1.714 58 c HN 0.807 nan 8.230 nan 0.000 0.562 59 F N -1.367 118.382 119.950 -0.335 0.000 2.791 59 F HA 0.425 4.952 4.527 0.000 0.000 0.316 59 F C 0.702 176.474 175.800 -0.047 0.000 1.134 59 F CA -0.800 57.066 58.000 -0.224 0.000 1.222 59 F CB -1.043 37.891 39.000 -0.109 0.000 1.034 59 F HN 0.093 nan 8.300 nan 0.000 0.516 60 Q N 0.817 120.611 119.800 -0.009 0.000 3.052 60 Q HA 0.195 4.535 4.340 0.000 0.000 0.218 60 Q C -0.242 175.916 176.000 0.263 0.000 1.162 60 Q CA -0.757 55.117 55.803 0.118 0.000 0.379 60 Q CB 0.163 28.903 28.738 0.003 0.000 5.651 60 Q HN 0.410 nan 8.270 nan 0.000 0.323 61 E N 1.759 122.069 120.200 0.185 0.000 2.217 61 E HA 0.031 4.381 4.350 0.000 0.000 0.279 61 E C -1.007 175.632 176.600 0.066 0.000 1.068 61 E CA -0.059 56.413 56.400 0.119 0.000 0.882 61 E CB 0.558 30.277 29.700 0.031 0.000 1.039 61 E HN 0.132 nan 8.360 nan 0.000 0.418 62 K N 4.065 124.460 120.400 -0.008 0.000 2.379 62 K HA 0.170 4.490 4.320 0.000 0.000 0.284 62 K C -0.722 175.740 176.600 -0.229 0.000 1.044 62 K CA -0.457 55.649 56.287 -0.303 0.000 0.974 62 K CB 0.578 32.960 32.500 -0.197 0.000 0.962 62 K HN 0.351 nan 8.250 nan 0.000 0.474 63 V N 0.325 120.061 119.914 -0.297 0.000 3.007 63 V HA 0.434 4.554 4.120 0.000 0.000 0.311 63 V C -0.404 175.582 176.094 -0.179 0.000 1.120 63 V CA -1.023 61.167 62.300 -0.184 0.000 0.980 63 V CB 1.708 33.446 31.823 -0.142 0.000 1.033 63 V HN 0.715 nan 8.190 nan 0.000 0.429 64 T N 2.417 116.900 114.554 -0.118 0.000 2.888 64 T HA 0.238 4.588 4.350 0.000 0.000 0.301 64 T C 0.419 175.073 174.700 -0.077 0.000 1.001 64 T CA 0.054 62.099 62.100 -0.091 0.000 1.147 64 T CB 0.059 68.889 68.868 -0.062 0.000 0.931 64 T HN 0.986 nan 8.240 nan 0.000 0.541 65 c N 3.820 122.384 118.600 -0.061 0.000 2.727 65 c HA 0.061 4.631 4.570 0.000 0.000 0.401 65 c C 2.292 176.374 174.090 -0.013 0.000 1.294 65 c CA -0.644 55.669 56.329 -0.027 0.000 2.134 65 c CB -0.045 42.464 42.510 -0.001 0.000 2.724 65 c HN 1.014 nan 8.230 nan 0.000 0.677 66 K N 1.804 122.210 120.400 0.009 0.000 2.280 66 K HA -0.187 4.133 4.320 0.000 0.000 0.202 66 K C 1.093 177.698 176.600 0.009 0.000 1.047 66 K CA 2.132 58.425 56.287 0.010 0.000 0.942 66 K CB -0.435 32.081 32.500 0.026 0.000 0.739 66 K HN 0.777 nan 8.250 nan 0.000 0.457 67 N N 0.753 119.458 118.700 0.009 0.000 2.550 67 N HA -0.025 4.715 4.740 0.000 0.000 0.186 67 N C 1.228 176.732 175.510 -0.009 0.000 1.110 67 N CA 1.037 54.086 53.050 -0.002 0.000 0.912 67 N CB 0.070 38.549 38.487 -0.014 0.000 0.968 67 N HN 0.476 nan 8.380 nan 0.000 0.448 68 G N -0.709 108.083 108.800 -0.013 0.000 2.179 68 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 68 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 68 G C -0.024 174.864 174.900 -0.019 0.000 0.977 68 G CA 0.395 45.485 45.100 -0.017 0.000 0.641 68 G HN 0.614 nan 8.290 nan 0.000 0.533 69 Q N -0.576 119.212 119.800 -0.020 0.000 3.449 69 Q HA 0.518 4.858 4.340 0.000 0.000 0.272 69 Q C -0.038 175.951 176.000 -0.019 0.000 0.787 69 Q CA 0.295 56.087 55.803 -0.019 0.000 0.904 69 Q CB 0.381 29.110 28.738 -0.015 0.000 1.536 69 Q HN 1.249 nan 8.270 nan 0.000 0.387 70 G N 0.735 109.520 108.800 -0.024 0.000 2.579 70 G HA2 0.198 4.158 3.960 0.000 0.000 0.292 70 G HA3 0.198 4.158 3.960 0.000 0.000 0.292 70 G C -1.575 173.302 174.900 -0.038 0.000 1.484 70 G CA -0.941 44.147 45.100 -0.019 0.000 0.813 70 G HN 0.336 nan 8.290 nan 0.000 0.515 71 N N -0.123 118.559 118.700 -0.030 0.000 2.422 71 N HA 0.496 5.236 4.740 0.000 0.000 0.264 71 N C -0.381 175.055 175.510 -0.123 0.000 1.063 71 N CA -0.129 52.864 53.050 -0.095 0.000 0.959 71 N CB 1.262 39.727 38.487 -0.036 0.000 1.087 71 N HN 0.478 nan 8.380 nan 0.000 0.483 72 c N 1.957 120.400 118.600 -0.263 0.000 2.822 72 c HA 0.543 5.113 4.570 0.000 0.000 0.341 72 c C -1.003 172.763 174.090 -0.541 0.000 1.301 72 c CA -0.665 55.533 56.329 -0.217 0.000 1.706 72 c CB 0.595 43.034 42.510 -0.119 0.000 2.178 72 c HN 0.615 nan 8.230 nan 0.000 0.481 73 Y N 0.615 120.872 120.300 -0.071 0.000 2.406 73 Y HA 0.456 5.006 4.550 0.000 0.000 0.340 73 Y C -0.006 175.833 175.900 -0.102 0.000 0.975 73 Y CA -0.473 57.585 58.100 -0.069 0.000 1.056 73 Y CB 1.234 39.654 38.460 -0.066 0.000 1.210 73 Y HN 0.466 nan 8.280 nan 0.000 0.448 74 K N 2.381 122.798 120.400 0.029 0.000 2.185 74 K HA 0.469 4.789 4.320 0.000 0.000 0.269 74 K C -0.267 176.357 176.600 0.039 0.000 0.987 74 K CA -0.576 55.706 56.287 -0.009 0.000 0.865 74 K CB 0.859 33.324 32.500 -0.059 0.000 1.090 74 K HN 0.771 nan 8.250 nan 0.000 0.450 75 S N 3.476 119.210 115.700 0.056 0.000 2.537 75 S HA 0.024 4.494 4.470 0.000 0.000 0.286 75 S C 0.744 175.455 174.600 0.184 0.000 1.299 75 S CA -0.546 57.705 58.200 0.084 0.000 1.067 75 S CB 0.779 64.019 63.200 0.068 0.000 0.864 75 S HN 0.673 nan 8.310 nan 0.000 0.494 76 N N 2.276 121.045 118.700 0.115 0.000 2.149 76 N HA -0.054 4.686 4.740 0.000 0.000 0.188 76 N C 0.258 175.903 175.510 0.225 0.000 1.019 76 N CA 0.979 54.111 53.050 0.135 0.000 0.857 76 N CB -0.437 38.096 38.487 0.078 0.000 0.997 76 N HN 0.617 nan 8.380 nan 0.000 0.426 77 S N -0.470 115.295 115.700 0.108 0.000 2.608 77 S HA 0.261 4.731 4.470 0.000 0.000 0.291 77 S C 0.031 174.430 174.600 -0.335 0.000 1.146 77 S CA -0.724 57.452 58.200 -0.041 0.000 1.043 77 S CB 2.336 65.509 63.200 -0.045 0.000 1.037 77 S HN 0.095 nan 8.310 nan 0.000 0.520 78 S N 1.897 117.240 115.700 -0.595 0.000 2.549 78 S HA 0.406 4.876 4.470 0.000 0.000 0.279 78 S C -0.360 174.046 174.600 -0.325 0.000 1.321 78 S CA -0.235 57.585 58.200 -0.634 0.000 1.054 78 S CB -0.188 62.712 63.200 -0.499 0.000 0.899 78 S HN 0.546 nan 8.310 nan 0.000 0.497 79 M N 3.012 122.475 119.600 -0.228 0.000 2.644 79 M HA 0.344 4.824 4.480 0.000 0.000 0.316 79 M C -0.769 175.444 176.300 -0.145 0.000 1.200 79 M CA -0.701 54.514 55.300 -0.142 0.000 0.944 79 M CB 1.493 34.092 32.600 -0.003 0.000 1.691 79 M HN 0.696 nan 8.290 nan 0.000 0.471 80 H N 2.228 121.320 119.070 0.037 0.000 2.955 80 H HA 0.359 4.915 4.556 0.000 0.000 0.290 80 H C -0.513 174.890 175.328 0.124 0.000 1.047 80 H CA 0.118 56.200 56.048 0.056 0.000 1.484 80 H CB -0.031 29.757 29.762 0.043 0.000 1.501 80 H HN 0.433 nan 8.280 nan 0.000 0.521 81 I N -0.408 120.290 120.570 0.214 0.000 3.002 81 I HA 0.659 4.829 4.170 0.000 0.000 0.310 81 I C -0.750 175.487 176.117 0.200 0.000 1.087 81 I CA -0.877 60.545 61.300 0.204 0.000 1.017 81 I CB 2.766 40.849 38.000 0.139 0.000 1.226 81 I HN 0.264 nan 8.210 nan 0.000 0.443 82 T N 1.700 116.376 114.554 0.203 0.000 2.841 82 T HA 0.362 4.712 4.350 0.000 0.000 0.285 82 T C -1.148 173.641 174.700 0.147 0.000 0.991 82 T CA -0.361 61.843 62.100 0.174 0.000 0.966 82 T CB 1.134 70.127 68.868 0.207 0.000 0.962 82 T HN 0.512 nan 8.240 nan 0.000 0.438 83 D N 1.740 122.202 120.400 0.102 0.000 2.225 83 D HA 0.350 4.990 4.640 0.000 0.000 0.248 83 D C -0.403 175.969 176.300 0.120 0.000 1.096 83 D CA -0.336 53.705 54.000 0.070 0.000 0.863 83 D CB 1.023 41.857 40.800 0.056 0.000 1.156 83 D HN 0.482 nan 8.370 nan 0.000 0.450 84 c N 3.062 121.722 118.600 0.099 0.000 2.264 84 c HA 0.480 5.050 4.570 0.000 0.000 0.324 84 c C 0.650 174.882 174.090 0.237 0.000 1.267 84 c CA -0.758 55.657 56.329 0.142 0.000 1.618 84 c CB -0.317 42.165 42.510 -0.046 0.000 2.278 84 c HN 0.424 nan 8.230 nan 0.000 0.499 85 R N 2.763 123.455 120.500 0.321 0.000 2.393 85 R HA 0.549 4.889 4.340 0.000 0.000 0.315 85 R C -0.720 175.702 176.300 0.204 0.000 0.952 85 R CA -0.706 55.547 56.100 0.254 0.000 0.842 85 R CB 0.726 31.103 30.300 0.129 0.000 1.163 85 R HN 0.719 nan 8.270 nan 0.000 0.450 86 L N 4.339 125.592 121.223 0.051 0.000 2.499 86 L HA 0.084 4.424 4.340 0.000 0.000 0.273 86 L C 0.097 176.857 176.870 -0.182 0.000 1.195 86 L CA 0.811 55.437 54.840 -0.357 0.000 0.882 86 L CB 0.903 42.790 42.059 -0.288 0.000 1.133 86 L HN 0.797 nan 8.230 nan 0.000 0.483 87 T N 1.005 115.431 114.554 -0.214 0.000 2.918 87 T HA 0.072 4.422 4.350 0.000 0.000 0.302 87 T C 1.139 175.787 174.700 -0.086 0.000 1.045 87 T CA -0.082 61.956 62.100 -0.104 0.000 1.114 87 T CB 0.458 69.275 68.868 -0.085 0.000 0.965 87 T HN 0.703 nan 8.240 nan 0.000 0.540 88 N N 2.370 121.041 118.700 -0.048 0.000 2.137 88 N HA -0.059 4.681 4.740 0.000 0.000 0.190 88 N C 2.054 177.543 175.510 -0.036 0.000 1.017 88 N CA 1.908 54.937 53.050 -0.035 0.000 0.859 88 N CB -0.873 37.603 38.487 -0.019 0.000 1.002 88 N HN 0.882 nan 8.380 nan 0.000 0.428 89 G N -1.294 107.483 108.800 -0.038 0.000 2.848 89 G HA2 0.005 3.965 3.960 0.000 0.000 0.208 89 G HA3 0.005 3.965 3.960 0.000 0.000 0.208 89 G C 0.186 175.060 174.900 -0.043 0.000 1.152 89 G CA -0.091 44.989 45.100 -0.034 0.000 0.789 89 G HN 0.226 nan 8.290 nan 0.000 0.531 90 S N 0.306 115.967 115.700 -0.066 0.000 2.548 90 S HA 0.500 4.970 4.470 0.000 0.000 0.277 90 S C 0.180 174.753 174.600 -0.045 0.000 1.315 90 S CA -0.369 57.784 58.200 -0.078 0.000 1.050 90 S CB 0.767 63.877 63.200 -0.150 0.000 0.918 90 S HN 0.665 nan 8.310 nan 0.000 0.497 91 R N 1.563 122.048 120.500 -0.024 0.000 2.621 91 R HA 0.419 4.759 4.340 0.000 0.000 0.284 91 R C -1.149 175.174 176.300 0.039 0.000 0.998 91 R CA -0.972 55.140 56.100 0.021 0.000 0.895 91 R CB 0.526 30.839 30.300 0.022 0.000 1.195 91 R HN 0.539 nan 8.270 nan 0.000 0.450 92 Y N 4.743 125.033 120.300 -0.016 0.000 2.811 92 Y HA 0.045 4.595 4.550 0.000 0.000 0.334 92 Y C -1.402 174.496 175.900 -0.003 0.000 1.247 92 Y CA -0.835 57.263 58.100 -0.004 0.000 1.526 92 Y CB 0.761 39.224 38.460 0.004 0.000 1.284 92 Y HN 0.650 nan 8.280 nan 0.000 0.586 93 P HA 0.062 nan 4.420 nan 0.000 0.257 93 P C -0.966 176.144 177.300 -0.316 0.000 1.281 93 P CA 0.393 62.904 63.100 -0.983 0.000 0.826 93 P CB -0.012 31.081 31.700 -1.012 0.000 1.237 94 N N 0.317 118.904 118.700 -0.190 0.000 3.050 94 N HA 0.102 4.842 4.740 0.000 0.000 0.289 94 N C -0.565 174.906 175.510 -0.066 0.000 1.209 94 N CA -0.227 52.763 53.050 -0.100 0.000 1.154 94 N CB -0.464 37.973 38.487 -0.084 0.000 1.444 94 N HN 0.094 nan 8.380 nan 0.000 0.529 95 c N 2.117 120.700 118.600 -0.028 0.000 2.158 95 c HA 0.551 5.121 4.570 0.000 0.000 0.350 95 c C 1.045 175.099 174.090 -0.060 0.000 1.064 95 c CA -1.081 55.226 56.329 -0.037 0.000 1.507 95 c CB -1.924 40.679 42.510 0.155 0.000 1.934 95 c HN 0.542 nan 8.230 nan 0.000 0.479 96 A N 3.198 125.907 122.820 -0.184 0.000 2.306 96 A HA 0.808 5.128 4.320 0.000 0.000 0.314 96 A C -1.086 176.310 177.584 -0.313 0.000 1.164 96 A CA -0.199 51.772 52.037 -0.110 0.000 0.822 96 A CB 0.544 19.510 19.000 -0.058 0.000 1.130 96 A HN 0.756 nan 8.150 nan 0.000 0.496 97 Y N 0.214 120.532 120.300 0.030 0.000 2.499 97 Y HA 0.513 5.063 4.550 0.000 0.000 0.347 97 Y C 0.498 176.427 175.900 0.049 0.000 0.987 97 Y CA -0.612 57.514 58.100 0.043 0.000 1.044 97 Y CB 1.726 40.222 38.460 0.059 0.000 1.245 97 Y HN 0.770 nan 8.280 nan 0.000 0.461 98 R N 1.370 121.987 120.500 0.196 0.000 2.308 98 R HA 0.381 4.721 4.340 0.000 0.000 0.305 98 R C -1.063 175.346 176.300 0.182 0.000 1.053 98 R CA -0.097 56.090 56.100 0.145 0.000 0.957 98 R CB 0.697 31.054 30.300 0.095 0.000 1.022 98 R HN 0.731 nan 8.270 nan 0.000 0.461 99 T N 2.736 117.380 114.554 0.151 0.000 2.744 99 T HA 0.230 4.580 4.350 0.000 0.000 0.291 99 T C -0.703 174.054 174.700 0.095 0.000 0.957 99 T CA -0.152 62.040 62.100 0.153 0.000 1.002 99 T CB 1.154 70.119 68.868 0.162 0.000 0.919 99 T HN 0.449 nan 8.240 nan 0.000 0.468 100 S N 5.894 121.649 115.700 0.091 0.000 2.542 100 S HA 0.377 4.847 4.470 0.000 0.000 0.245 100 S C -2.528 172.102 174.600 0.049 0.000 1.325 100 S CA -1.110 57.126 58.200 0.060 0.000 1.176 100 S CB 0.968 64.207 63.200 0.065 0.000 1.045 100 S HN 0.489 nan 8.310 nan 0.000 0.481 101 P HA 0.318 nan 4.420 nan 0.000 0.276 101 P C -0.667 176.653 177.300 0.033 0.000 1.230 101 P CA -0.330 62.775 63.100 0.009 0.000 0.776 101 P CB 0.596 32.262 31.700 -0.057 0.000 0.888 102 K N 0.661 121.095 120.400 0.057 0.000 2.615 102 K HA 0.495 4.815 4.320 0.000 0.000 0.291 102 K C -1.264 175.361 176.600 0.041 0.000 1.017 102 K CA -0.978 55.338 56.287 0.047 0.000 0.882 102 K CB 1.445 33.970 32.500 0.042 0.000 1.522 102 K HN 0.228 nan 8.250 nan 0.000 0.412 103 E N 1.180 121.376 120.200 -0.006 0.000 2.129 103 E HA 0.382 4.732 4.350 0.000 0.000 0.268 103 E C -0.944 175.618 176.600 -0.063 0.000 0.900 103 E CA -1.012 55.338 56.400 -0.083 0.000 0.755 103 E CB 1.462 31.072 29.700 -0.150 0.000 1.117 103 E HN 0.257 nan 8.360 nan 0.000 0.410 104 R N 1.564 122.027 120.500 -0.062 0.000 2.707 104 R HA 0.346 4.686 4.340 0.000 0.000 0.272 104 R C -0.511 175.746 176.300 -0.071 0.000 1.011 104 R CA -0.823 55.266 56.100 -0.019 0.000 0.893 104 R CB 1.177 31.520 30.300 0.073 0.000 1.233 104 R HN 0.602 nan 8.270 nan 0.000 0.464 105 H N 2.297 121.371 119.070 0.006 0.000 2.707 105 H HA 0.283 4.839 4.556 0.000 0.000 0.359 105 H C 0.546 175.869 175.328 -0.009 0.000 1.113 105 H CA 0.181 56.225 56.048 -0.006 0.000 1.422 105 H CB 1.282 31.031 29.762 -0.023 0.000 1.443 105 H HN 0.458 nan 8.280 nan 0.000 0.591 106 I N 0.012 120.630 120.570 0.079 0.000 2.607 106 I HA 0.515 4.685 4.170 0.000 0.000 0.305 106 I C -0.594 175.414 176.117 -0.181 0.000 0.995 106 I CA -0.897 60.351 61.300 -0.086 0.000 1.148 106 I CB 1.591 39.579 38.000 -0.019 0.000 1.323 106 I HN 0.324 nan 8.210 nan 0.000 0.461 107 I N 6.017 126.350 120.570 -0.396 0.000 2.436 107 I HA 0.511 4.681 4.170 0.000 0.000 0.289 107 I C -0.468 175.382 176.117 -0.444 0.000 1.010 107 I CA -0.925 60.191 61.300 -0.307 0.000 1.098 107 I CB 1.983 39.842 38.000 -0.236 0.000 1.266 107 I HN 0.571 nan 8.210 nan 0.000 0.434 108 V N 2.581 122.336 119.914 -0.265 0.000 2.962 108 V HA 0.932 5.052 4.120 0.000 0.000 0.313 108 V C -0.198 175.836 176.094 -0.100 0.000 1.099 108 V CA -0.756 61.392 62.300 -0.252 0.000 0.971 108 V CB 1.737 33.393 31.823 -0.278 0.000 1.028 108 V HN 0.749 nan 8.190 nan 0.000 0.430 109 A N 1.723 124.518 122.820 -0.041 0.000 2.301 109 A HA 0.798 5.118 4.320 0.000 0.000 0.312 109 A C -0.122 177.382 177.584 -0.134 0.000 1.182 109 A CA -0.331 51.715 52.037 0.015 0.000 0.826 109 A CB 0.598 19.673 19.000 0.124 0.000 1.134 109 A HN 1.169 nan 8.150 nan 0.000 0.501 110 c N 1.140 119.609 118.600 -0.219 0.000 2.529 110 c HA 0.909 5.479 4.570 0.000 0.000 0.329 110 c C -0.059 173.681 174.090 -0.584 0.000 1.194 110 c CA -0.379 55.588 56.329 -0.603 0.000 1.779 110 c CB 1.168 42.994 42.510 -1.141 0.000 2.322 110 c HN 1.031 nan 8.230 nan 0.000 0.500 111 E N 0.541 120.439 120.200 -0.503 0.000 2.416 111 E HA 0.601 4.951 4.350 0.000 0.000 0.280 111 E C -0.314 176.306 176.600 0.033 0.000 1.055 111 E CA -0.144 56.206 56.400 -0.084 0.000 0.825 111 E CB 1.208 30.911 29.700 0.005 0.000 1.312 111 E HN 1.654 nan 8.360 nan 0.000 0.452 112 G N 0.328 109.230 108.800 0.171 0.000 2.728 112 G HA2 0.004 3.964 3.960 0.000 0.000 0.294 112 G HA3 0.004 3.964 3.960 0.000 0.000 0.294 112 G C -0.735 174.266 174.900 0.169 0.000 1.342 112 G CA -0.244 44.933 45.100 0.129 0.000 0.866 112 G HN 0.851 nan 8.290 nan 0.000 0.534 113 S N 1.141 116.902 115.700 0.101 0.000 2.707 113 S HA 0.730 5.200 4.470 0.000 0.000 0.303 113 S C -1.350 173.288 174.600 0.063 0.000 1.132 113 S CA -0.284 57.968 58.200 0.087 0.000 1.046 113 S CB 0.951 64.183 63.200 0.054 0.000 1.004 113 S HN 0.886 nan 8.310 nan 0.000 0.483 114 P HA 0.204 nan 4.420 nan 0.000 0.272 114 P C -1.330 176.050 177.300 0.132 0.000 1.240 114 P CA -0.411 62.744 63.100 0.092 0.000 0.791 114 P CB 0.281 32.025 31.700 0.074 0.000 0.978 115 Y N 1.941 122.238 120.300 -0.005 0.000 2.504 115 Y HA 0.370 4.920 4.550 0.000 0.000 0.351 115 Y C 0.031 175.896 175.900 -0.057 0.000 0.988 115 Y CA -0.403 57.681 58.100 -0.027 0.000 1.239 115 Y CB -0.079 38.364 38.460 -0.027 0.000 1.128 115 Y HN 0.255 nan 8.280 nan 0.000 0.525 116 V N 4.189 123.953 119.914 -0.251 0.000 3.102 116 V HA 0.747 4.867 4.120 0.000 0.000 0.312 116 V C -2.980 172.858 176.094 -0.427 0.000 1.135 116 V CA -3.346 58.790 62.300 -0.274 0.000 1.022 116 V CB 2.010 33.755 31.823 -0.131 0.000 1.056 116 V HN 0.502 nan 8.190 nan 0.000 0.436 117 P HA 0.234 nan 4.420 nan 0.000 0.267 117 P C 0.526 177.390 177.300 -0.727 0.000 1.205 117 P CA 0.367 62.981 63.100 -0.811 0.000 0.765 117 P CB 0.927 31.796 31.700 -1.386 0.000 0.828 118 V N -0.125 119.547 119.914 -0.402 0.000 3.548 118 V HA 0.344 4.464 4.120 0.000 0.000 0.279 118 V C 0.090 176.319 176.094 0.225 0.000 1.446 118 V CA 0.364 62.633 62.300 -0.051 0.000 1.023 118 V CB -0.778 31.039 31.823 -0.011 0.000 0.820 118 V HN 0.561 nan 8.190 nan 0.000 0.438 119 H N -0.245 118.850 119.070 0.042 0.000 2.947 119 H HA 0.570 5.126 4.556 0.000 0.000 0.354 119 H C -1.811 173.642 175.328 0.209 0.000 1.085 119 H CA -1.012 55.154 56.048 0.197 0.000 1.253 119 H CB 1.813 31.619 29.762 0.072 0.000 1.757 119 H HN 0.135 nan 8.280 nan 0.000 0.523 120 F N 4.836 124.581 119.950 -0.342 0.000 2.413 120 F HA 0.191 4.718 4.527 0.000 0.000 0.359 120 F C 0.579 175.896 175.800 -0.805 0.000 1.122 120 F CA -0.044 57.650 58.000 -0.511 0.000 1.160 120 F CB 0.743 39.144 39.000 -0.999 0.000 1.146 120 F HN 0.812 nan 8.300 nan 0.000 0.514 121 D N 3.551 123.453 120.400 -0.831 0.000 2.259 121 D HA 0.354 4.994 4.640 0.000 0.000 0.216 121 D C -0.152 175.996 176.300 -0.254 0.000 0.961 121 D CA 1.078 54.778 54.000 -0.501 0.000 0.878 121 D CB 0.444 41.108 40.800 -0.225 0.000 1.009 121 D HN 0.567 nan 8.370 nan 0.000 0.490 122 A N -1.122 121.461 122.820 -0.395 0.000 2.544 122 A HA 0.588 4.908 4.320 0.000 0.000 0.291 122 A C -1.260 176.211 177.584 -0.189 0.000 1.055 122 A CA -0.271 51.677 52.037 -0.149 0.000 0.651 122 A CB 0.816 19.762 19.000 -0.091 0.000 1.296 122 A HN 0.177 nan 8.150 nan 0.000 0.431 123 S N -0.775 114.942 115.700 0.028 0.000 2.599 123 S HA 0.857 5.327 4.470 0.000 0.000 0.294 123 S C -1.059 173.578 174.600 0.061 0.000 1.094 123 S CA -0.663 57.581 58.200 0.074 0.000 0.931 123 S CB 1.608 64.936 63.200 0.213 0.000 1.093 123 S HN 1.546 nan 8.310 nan 0.000 0.488 124 V N 1.428 121.397 119.914 0.091 0.000 2.531 124 V HA 0.512 4.633 4.120 0.000 0.000 0.301 124 V C -0.409 175.766 176.094 0.135 0.000 1.034 124 V CA -0.578 61.775 62.300 0.087 0.000 0.865 124 V CB 1.471 33.324 31.823 0.050 0.000 0.995 124 V HN 1.031 nan 8.190 nan 0.000 0.424 125 E N 3.379 123.633 120.200 0.090 0.000 2.055 125 E HA 0.262 4.612 4.350 0.000 0.000 0.274 125 E C -0.988 175.659 176.600 0.078 0.000 0.949 125 E CA -0.720 55.730 56.400 0.082 0.000 0.775 125 E CB 0.788 30.520 29.700 0.054 0.000 1.097 125 E HN 0.658 nan 8.360 nan 0.000 0.404 126 D N 2.627 123.092 120.400 0.108 0.000 2.389 126 D HA 0.003 4.643 4.640 0.000 0.000 0.247 126 D C 0.124 176.453 176.300 0.048 0.000 1.128 126 D CA 0.124 54.174 54.000 0.083 0.000 0.884 126 D CB 1.320 42.194 40.800 0.123 0.000 1.194 126 D HN 0.459 nan 8.370 nan 0.000 0.441 127 S N 0.962 116.681 115.700 0.032 0.000 2.585 127 S HA 0.458 4.928 4.470 0.000 0.000 0.273 127 S C 0.402 175.015 174.600 0.022 0.000 1.339 127 S CA -0.613 57.601 58.200 0.023 0.000 1.028 127 S CB 0.921 64.131 63.200 0.015 0.000 0.906 127 S HN 0.511 nan 8.310 nan 0.000 0.528 128 T N 0.000 114.565 114.554 0.018 0.000 3.816 128 T HA 0.000 4.350 4.350 0.000 0.000 0.228 128 T CA 0.000 62.109 62.100 0.015 0.000 1.349 128 T CB 0.000 68.876 68.868 0.013 0.000 0.612 128 T HN 0.000 nan 8.240 nan 0.000 0.658