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 3ibm_1_A DATA FIRST_RESID 6 DATA SEQUENCE HEASRVLRER DYRWEGTEEE XXXXXXXXXS GARRQTLVGR PAGQEAPAFE DATA SEQUENCE TRYFEVEPGG YTTLERHEHT HVVMVVRGHA EVVLDDRVEP LTPLDCVYIA DATA SEQUENCE PHAWHQIHAT GANEPLGFLC IVDSDRDRPQ RPDADDLARM CADPAVARRI DATA SEQUENCE RTEG 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.360 175.328 0.053 0.000 0.993 6 H CA 0.000 56.074 56.048 0.044 0.000 1.023 6 H CB 0.000 29.788 29.762 0.044 0.000 1.292 7 E N 0.827 121.148 120.200 0.201 0.000 2.390 7 E HA 0.495 4.846 4.350 0.001 0.000 0.261 7 E C -0.093 176.621 176.600 0.190 0.000 1.076 7 E CA -0.384 56.117 56.400 0.168 0.000 0.905 7 E CB 1.205 31.041 29.700 0.227 0.000 0.984 7 E HN 0.574 nan 8.360 nan 0.000 0.427 8 A N 2.164 125.080 122.820 0.160 0.000 2.310 8 A HA 0.312 4.633 4.320 0.001 0.000 0.299 8 A C -0.019 177.677 177.584 0.187 0.000 1.147 8 A CA -0.524 51.598 52.037 0.141 0.000 0.818 8 A CB 0.876 19.931 19.000 0.093 0.000 1.096 8 A HN 0.513 nan 8.150 nan 0.000 0.495 9 S N 1.347 117.097 115.700 0.083 0.000 2.576 9 S HA 0.389 4.859 4.470 0.001 0.000 0.276 9 S C 0.141 174.816 174.600 0.126 0.000 1.339 9 S CA -0.247 57.970 58.200 0.028 0.000 1.039 9 S CB 0.246 63.410 63.200 -0.061 0.000 0.902 9 S HN 0.604 nan 8.310 nan 0.000 0.516 10 R N 1.522 122.133 120.500 0.185 0.000 2.575 10 R HA 0.456 4.797 4.340 0.001 0.000 0.293 10 R C -1.527 174.845 176.300 0.121 0.000 0.983 10 R CA -0.578 55.616 56.100 0.157 0.000 0.887 10 R CB 1.772 32.181 30.300 0.181 0.000 1.184 10 R HN 0.397 nan 8.270 nan 0.000 0.445 11 V N 5.218 125.186 119.914 0.090 0.000 2.370 11 V HA 0.403 4.524 4.120 0.001 0.000 0.279 11 V C 0.135 176.292 176.094 0.105 0.000 1.029 11 V CA -0.621 61.730 62.300 0.086 0.000 0.870 11 V CB 1.491 33.349 31.823 0.059 0.000 0.984 11 V HN 0.485 nan 8.190 nan 0.000 0.451 12 L N 6.256 127.567 121.223 0.147 0.000 2.313 12 L HA 0.553 4.893 4.340 0.001 0.000 0.273 12 L C 0.433 177.453 176.870 0.251 0.000 1.028 12 L CA -0.450 54.515 54.840 0.208 0.000 0.871 12 L CB 0.774 42.985 42.059 0.254 0.000 1.242 12 L HN 0.549 nan 8.230 nan 0.000 0.434 13 R N 2.058 122.631 120.500 0.121 0.000 2.582 13 R HA 0.292 4.632 4.340 0.001 0.000 0.271 13 R C -0.069 176.159 176.300 -0.121 0.000 1.078 13 R CA -0.409 55.704 56.100 0.021 0.000 1.127 13 R CB 1.366 31.661 30.300 -0.008 0.000 1.038 13 R HN 0.458 nan 8.270 nan 0.000 0.500 14 E N 2.795 122.799 120.200 -0.326 0.000 2.212 14 E HA 0.292 4.643 4.350 0.001 0.000 0.268 14 E C -1.288 175.029 176.600 -0.472 0.000 0.902 14 E CA -0.734 55.241 56.400 -0.707 0.000 0.779 14 E CB 1.838 30.725 29.700 -1.356 0.000 1.172 14 E HN 0.520 nan 8.360 nan 0.000 0.409 15 R N 3.463 123.700 120.500 -0.439 0.000 2.533 15 R HA 0.194 4.535 4.340 0.001 0.000 0.288 15 R C -0.973 175.133 176.300 -0.323 0.000 1.039 15 R CA -0.235 55.672 56.100 -0.322 0.000 0.909 15 R CB 0.732 30.921 30.300 -0.185 0.000 1.195 15 R HN 0.582 nan 8.270 nan 0.000 0.438 16 D N 4.643 124.835 120.400 -0.347 0.000 2.701 16 D HA -0.230 4.410 4.640 0.001 0.000 0.235 16 D C -0.706 175.526 176.300 -0.113 0.000 1.155 16 D CA 1.731 55.597 54.000 -0.223 0.000 0.649 16 D CB -0.767 40.001 40.800 -0.054 0.000 1.050 16 D HN 0.761 nan 8.370 nan 0.000 0.425 17 Y N -2.880 117.246 120.300 -0.289 0.000 3.929 17 Y HA -0.330 4.220 4.550 0.000 0.000 0.225 17 Y C 0.878 176.679 175.900 -0.165 0.000 1.200 17 Y CA 0.959 58.888 58.100 -0.286 0.000 1.791 17 Y CB -1.959 36.495 38.460 -0.011 0.000 1.561 17 Y HN 0.263 nan 8.280 nan 0.000 0.657 18 R N -0.200 120.164 120.500 -0.225 0.000 2.513 18 R HA 0.341 4.681 4.340 0.001 0.000 0.301 18 R C -0.794 175.426 176.300 -0.133 0.000 0.968 18 R CA -0.641 55.457 56.100 -0.003 0.000 0.872 18 R CB 1.355 31.665 30.300 0.017 0.000 1.177 18 R HN 0.186 nan 8.270 nan 0.000 0.444 19 W N 3.174 124.489 121.300 0.025 0.000 2.390 19 W HA 0.160 4.820 4.660 -0.000 0.000 0.312 19 W C 0.344 176.870 176.519 0.012 0.000 1.123 19 W CA -0.595 56.759 57.345 0.015 0.000 1.202 19 W CB 1.411 30.883 29.460 0.020 0.000 1.251 19 W HN 0.594 nan 8.180 nan 0.000 0.511 20 E N 0.575 120.870 120.200 0.158 0.000 2.392 20 E HA 0.401 4.751 4.350 0.001 0.000 0.264 20 E C 1.061 177.734 176.600 0.122 0.000 1.024 20 E CA 0.456 56.918 56.400 0.105 0.000 0.903 20 E CB 0.632 30.366 29.700 0.056 0.000 0.963 20 E HN 0.655 nan 8.360 nan 0.000 0.432 21 G N 2.063 110.914 108.800 0.086 0.000 2.194 21 G HA2 -0.281 3.680 3.960 0.001 0.000 0.236 21 G HA3 -0.281 3.680 3.960 0.001 0.000 0.236 21 G C 0.318 175.253 174.900 0.059 0.000 0.987 21 G CA 0.251 45.391 45.100 0.066 0.000 0.635 21 G HN 1.178 nan 8.290 nan 0.000 0.520 22 T N -1.676 112.928 114.554 0.084 0.000 2.916 22 T HA 0.741 5.091 4.350 0.001 0.000 0.292 22 T C -0.950 173.792 174.700 0.072 0.000 1.055 22 T CA -0.636 61.502 62.100 0.065 0.000 1.009 22 T CB 3.070 71.977 68.868 0.065 0.000 1.118 22 T HN 0.084 nan 8.240 nan 0.000 0.497 23 E N 1.230 121.460 120.200 0.049 0.000 2.207 23 E HA 0.347 4.697 4.350 0.001 0.000 0.270 23 E C -0.583 176.049 176.600 0.053 0.000 0.927 23 E CA -0.735 55.695 56.400 0.049 0.000 0.799 23 E CB 1.789 31.507 29.700 0.031 0.000 1.172 23 E HN 0.745 nan 8.360 nan 0.000 0.404 24 E N 1.657 121.893 120.200 0.060 0.000 2.257 24 E HA 0.184 4.534 4.350 0.001 0.000 0.278 24 E C -0.297 176.324 176.600 0.036 0.000 1.049 24 E CA 0.198 56.632 56.400 0.058 0.000 0.876 24 E CB 0.897 30.637 29.700 0.067 0.000 1.035 24 E HN 0.295 nan 8.360 nan 0.000 0.419 36 G N 1.863 110.516 108.800 -0.246 0.000 2.468 36 G HA2 0.669 4.629 3.960 0.001 0.000 0.264 36 G HA3 0.669 4.629 3.960 0.001 0.000 0.264 36 G C 0.124 174.987 174.900 -0.062 0.000 1.460 36 G CA -0.159 44.847 45.100 -0.157 0.000 1.060 36 G HN 1.217 nan 8.290 nan 0.000 0.543 37 A N -0.921 121.912 122.820 0.021 0.000 2.340 37 A HA 0.729 5.049 4.320 0.001 0.000 0.331 37 A C 0.120 177.760 177.584 0.093 0.000 1.140 37 A CA -0.704 51.388 52.037 0.091 0.000 0.801 37 A CB 1.135 20.264 19.000 0.214 0.000 1.234 37 A HN 0.430 nan 8.150 nan 0.000 0.469 38 R N 1.520 122.038 120.500 0.031 0.000 2.202 38 R HA 0.258 4.598 4.340 0.001 0.000 0.334 38 R C -0.322 175.903 176.300 -0.124 0.000 1.036 38 R CA -0.252 55.837 56.100 -0.019 0.000 0.878 38 R CB 1.078 31.372 30.300 -0.010 0.000 1.067 38 R HN 0.777 nan 8.270 nan 0.000 0.457 39 R N 2.637 123.017 120.500 -0.200 0.000 2.407 39 R HA 0.182 4.522 4.340 0.001 0.000 0.303 39 R C -0.753 175.372 176.300 -0.292 0.000 0.981 39 R CA -0.352 55.442 56.100 -0.510 0.000 0.905 39 R CB 1.057 31.015 30.300 -0.571 0.000 1.099 39 R HN 0.520 nan 8.270 nan 0.000 0.459 40 Q N 2.188 121.826 119.800 -0.270 0.000 2.341 40 Q HA 0.234 4.575 4.340 0.001 0.000 0.268 40 Q C -1.057 174.851 176.000 -0.154 0.000 1.013 40 Q CA -0.608 55.117 55.803 -0.129 0.000 0.798 40 Q CB 2.552 31.278 28.738 -0.020 0.000 1.253 40 Q HN 0.531 nan 8.270 nan 0.000 0.457 41 T N 3.956 118.433 114.554 -0.127 0.000 2.737 41 T HA 0.183 4.533 4.350 0.001 0.000 0.296 41 T C 1.223 175.895 174.700 -0.048 0.000 0.922 41 T CA -0.004 62.044 62.100 -0.087 0.000 1.079 41 T CB 0.347 69.173 68.868 -0.070 0.000 0.892 41 T HN 0.459 nan 8.240 nan 0.000 0.514 42 L N 3.180 124.390 121.223 -0.021 0.000 2.145 42 L HA 0.228 4.568 4.340 0.001 0.000 0.201 42 L C 0.413 177.279 176.870 -0.008 0.000 1.075 42 L CA 0.455 55.290 54.840 -0.008 0.000 0.773 42 L CB 0.044 42.114 42.059 0.017 0.000 0.936 42 L HN 0.348 nan 8.230 nan 0.000 0.451 43 V N 0.193 120.107 119.914 0.002 0.000 2.488 43 V HA 0.790 4.911 4.120 0.001 0.000 0.293 43 V C -0.107 175.959 176.094 -0.046 0.000 1.027 43 V CA -0.447 61.838 62.300 -0.025 0.000 0.862 43 V CB 1.270 33.083 31.823 -0.017 0.000 1.008 43 V HN 0.308 nan 8.190 nan 0.000 0.428 44 G N 3.402 112.165 108.800 -0.062 0.000 2.608 44 G HA2 0.470 4.430 3.960 0.001 0.000 0.291 44 G HA3 0.470 4.430 3.960 0.001 0.000 0.291 44 G C -0.069 174.790 174.900 -0.068 0.000 1.425 44 G CA -0.736 44.324 45.100 -0.066 0.000 0.787 44 G HN 0.452 nan 8.290 nan 0.000 0.484 45 R N 0.032 120.493 120.500 -0.064 0.000 2.081 45 R HA -0.046 4.295 4.340 0.001 0.000 0.235 45 R C -0.517 175.757 176.300 -0.044 0.000 1.131 45 R CA 1.911 57.977 56.100 -0.057 0.000 0.960 45 R CB -0.701 29.567 30.300 -0.054 0.000 0.856 45 R HN 0.333 nan 8.270 nan 0.000 0.436 46 P HA -0.170 nan 4.420 nan 0.000 0.215 46 P C 0.826 178.107 177.300 -0.032 0.000 1.157 46 P CA 1.746 64.828 63.100 -0.031 0.000 0.874 46 P CB -0.007 31.676 31.700 -0.029 0.000 0.790 47 A N -1.438 121.361 122.820 -0.035 0.000 2.168 47 A HA 0.306 4.627 4.320 0.001 0.000 0.215 47 A C 1.691 179.254 177.584 -0.036 0.000 1.152 47 A CA 1.277 53.294 52.037 -0.034 0.000 0.716 47 A CB -1.237 17.741 19.000 -0.035 0.000 0.794 47 A HN 0.300 nan 8.150 nan 0.000 0.465 48 G N -1.900 106.876 108.800 -0.040 0.000 2.168 48 G HA2 -0.169 3.791 3.960 0.001 0.000 0.197 48 G HA3 -0.169 3.791 3.960 0.001 0.000 0.197 48 G C -0.087 174.782 174.900 -0.051 0.000 0.997 48 G CA 0.063 45.138 45.100 -0.041 0.000 0.658 48 G HN 0.465 nan 8.290 nan 0.000 0.513 49 Q N 1.100 120.862 119.800 -0.064 0.000 2.678 49 Q HA 0.433 4.773 4.340 0.001 0.000 0.222 49 Q C 1.286 177.224 176.000 -0.104 0.000 1.281 49 Q CA -0.113 55.639 55.803 -0.086 0.000 0.994 49 Q CB 0.628 29.305 28.738 -0.101 0.000 1.452 49 Q HN 0.467 nan 8.270 nan 0.000 0.570 50 E N 0.751 120.900 120.200 -0.085 0.000 2.250 50 E HA -0.038 4.312 4.350 0.001 0.000 0.192 50 E C 1.452 177.996 176.600 -0.093 0.000 0.986 50 E CA 0.727 57.078 56.400 -0.081 0.000 0.849 50 E CB 0.114 29.780 29.700 -0.056 0.000 0.797 50 E HN 0.570 nan 8.360 nan 0.000 0.482 51 A N 2.465 125.227 122.820 -0.096 0.000 1.883 51 A HA -0.087 4.234 4.320 0.001 0.000 0.217 51 A C -0.889 176.618 177.584 -0.128 0.000 1.186 51 A CA 0.694 52.676 52.037 -0.092 0.000 0.624 51 A CB -1.794 17.162 19.000 -0.074 0.000 0.822 51 A HN 0.198 nan 8.150 nan 0.000 0.444 52 P HA 0.420 nan 4.420 nan 0.000 0.272 52 P C 0.259 177.407 177.300 -0.253 0.000 1.230 52 P CA 0.325 63.205 63.100 -0.367 0.000 0.788 52 P CB 0.869 32.011 31.700 -0.929 0.000 0.949 53 A N 1.090 123.862 122.820 -0.079 0.000 2.238 53 A HA 0.255 4.576 4.320 0.001 0.000 0.208 53 A C 0.308 177.967 177.584 0.125 0.000 1.177 53 A CA 0.349 52.419 52.037 0.056 0.000 0.804 53 A CB -1.177 17.908 19.000 0.141 0.000 0.823 53 A HN 0.565 nan 8.150 nan 0.000 0.482 54 F N -3.232 116.714 119.950 -0.008 0.000 2.626 54 F HA 0.791 5.319 4.527 0.001 0.000 0.311 54 F C -0.787 175.014 175.800 0.002 0.000 1.088 54 F CA -1.347 56.652 58.000 -0.002 0.000 0.949 54 F CB 1.034 40.040 39.000 0.011 0.000 1.322 54 F HN -0.075 nan 8.300 nan 0.000 0.461 55 E N 0.522 120.811 120.200 0.149 0.000 2.227 55 E HA 0.562 4.913 4.350 0.001 0.000 0.268 55 E C -1.349 175.386 176.600 0.224 0.000 0.907 55 E CA -1.271 55.178 56.400 0.081 0.000 0.786 55 E CB 2.499 32.218 29.700 0.031 0.000 1.191 55 E HN 0.689 nan 8.360 nan 0.000 0.411 56 T N 2.707 117.367 114.554 0.177 0.000 2.815 56 T HA 0.511 4.862 4.350 0.001 0.000 0.289 56 T C -0.497 174.276 174.700 0.123 0.000 1.000 56 T CA -0.741 61.480 62.100 0.203 0.000 0.958 56 T CB 0.798 69.804 68.868 0.229 0.000 0.944 56 T HN 0.231 nan 8.240 nan 0.000 0.442 57 R N 1.406 121.991 120.500 0.141 0.000 2.807 57 R HA 0.614 4.954 4.340 0.001 0.000 0.276 57 R C -1.644 174.688 176.300 0.052 0.000 0.979 57 R CA -0.898 55.216 56.100 0.023 0.000 0.928 57 R CB 1.616 31.877 30.300 -0.065 0.000 1.191 57 R HN 0.675 nan 8.270 nan 0.000 0.471 58 Y N 1.706 121.863 120.300 -0.237 0.000 2.352 58 Y HA 0.572 5.122 4.550 0.001 0.000 0.339 58 Y C -1.517 174.081 175.900 -0.504 0.000 0.992 58 Y CA -1.019 56.941 58.100 -0.233 0.000 1.100 58 Y CB 0.819 39.186 38.460 -0.155 0.000 1.192 58 Y HN 0.478 nan 8.280 nan 0.000 0.458 59 F N 4.052 123.327 119.950 -1.124 0.000 2.508 59 F HA 0.432 4.960 4.527 0.001 0.000 0.325 59 F C -0.225 174.776 175.800 -1.332 0.000 1.090 59 F CA -0.760 56.570 58.000 -1.116 0.000 0.945 59 F CB 1.904 40.156 39.000 -1.246 0.000 1.156 59 F HN 0.480 nan 8.300 nan 0.000 0.463 60 E N 2.213 122.097 120.200 -0.528 0.000 2.199 60 E HA 0.636 4.987 4.350 0.001 0.000 0.265 60 E C -1.788 174.776 176.600 -0.060 0.000 0.882 60 E CA -0.641 55.592 56.400 -0.278 0.000 0.759 60 E CB 1.865 31.527 29.700 -0.063 0.000 1.148 60 E HN 0.413 nan 8.360 nan 0.000 0.412 61 V N 4.195 124.122 119.914 0.021 0.000 2.448 61 V HA 0.239 4.359 4.120 0.001 0.000 0.295 61 V C 0.007 176.138 176.094 0.061 0.000 1.025 61 V CA -0.880 61.455 62.300 0.058 0.000 0.859 61 V CB 1.580 33.473 31.823 0.117 0.000 0.988 61 V HN 0.737 nan 8.190 nan 0.000 0.431 62 E N 4.821 125.044 120.200 0.038 0.000 2.415 62 E HA 0.153 4.504 4.350 0.001 0.000 0.262 62 E C -2.358 174.278 176.600 0.061 0.000 1.038 62 E CA -1.458 54.969 56.400 0.044 0.000 0.921 62 E CB 0.585 30.300 29.700 0.025 0.000 0.950 62 E HN 0.435 nan 8.360 nan 0.000 0.438 63 P HA -0.065 nan 4.420 nan 0.000 0.262 63 P C 0.516 177.864 177.300 0.080 0.000 1.182 63 P CA 1.008 64.156 63.100 0.079 0.000 0.761 63 P CB 0.388 32.129 31.700 0.068 0.000 0.795 64 G N 1.839 110.703 108.800 0.105 0.000 2.199 64 G HA2 -0.165 3.796 3.960 0.001 0.000 0.254 64 G HA3 -0.165 3.796 3.960 0.001 0.000 0.254 64 G C 0.619 175.630 174.900 0.184 0.000 0.982 64 G CA -0.138 45.040 45.100 0.130 0.000 0.632 64 G HN 0.886 nan 8.290 nan 0.000 0.529 65 G N -0.497 108.379 108.800 0.127 0.000 2.580 65 G HA2 0.776 4.737 3.960 0.001 0.000 0.278 65 G HA3 0.776 4.737 3.960 0.001 0.000 0.278 65 G C -0.428 174.549 174.900 0.128 0.000 1.212 65 G CA -0.137 44.989 45.100 0.043 0.000 0.939 65 G HN 1.485 nan 8.290 nan 0.000 0.513 66 Y N -2.400 117.872 120.300 -0.047 0.000 2.581 66 Y HA 0.644 5.195 4.550 0.001 0.000 0.337 66 Y C 0.214 176.026 175.900 -0.147 0.000 1.108 66 Y CA -1.114 56.858 58.100 -0.213 0.000 1.033 66 Y CB 0.484 38.710 38.460 -0.390 0.000 1.318 66 Y HN 0.798 nan 8.280 nan 0.000 0.459 67 T N -1.357 113.166 114.554 -0.051 0.000 2.754 67 T HA 0.381 4.731 4.350 0.001 0.000 0.286 67 T C 0.038 174.768 174.700 0.050 0.000 0.997 67 T CA -0.507 61.572 62.100 -0.035 0.000 0.982 67 T CB 0.845 69.676 68.868 -0.063 0.000 1.027 67 T HN 0.724 nan 8.240 nan 0.000 0.529 68 T N 2.274 116.848 114.554 0.034 0.000 2.814 68 T HA 0.302 4.653 4.350 0.001 0.000 0.297 68 T C 0.108 174.815 174.700 0.013 0.000 0.956 68 T CA -0.572 61.566 62.100 0.064 0.000 1.123 68 T CB 0.217 69.121 68.868 0.060 0.000 0.902 68 T HN 0.602 nan 8.240 nan 0.000 0.528 69 L N 5.498 126.731 121.223 0.017 0.000 2.477 69 L HA 0.327 4.667 4.340 0.001 0.000 0.272 69 L C 0.294 177.187 176.870 0.039 0.000 1.157 69 L CA 0.560 55.390 54.840 -0.017 0.000 0.889 69 L CB -0.582 41.452 42.059 -0.042 0.000 1.158 69 L HN 0.842 nan 8.230 nan 0.000 0.473 70 E N 4.568 124.765 120.200 -0.005 0.000 2.429 70 E HA 0.657 5.008 4.350 0.001 0.000 0.280 70 E C -1.553 174.888 176.600 -0.264 0.000 1.068 70 E CA -1.252 55.169 56.400 0.034 0.000 0.837 70 E CB 1.264 30.948 29.700 -0.028 0.000 1.357 70 E HN 0.649 nan 8.360 nan 0.000 0.455 71 R N 0.137 120.411 120.500 -0.377 0.000 2.774 71 R HA 0.770 5.111 4.340 0.001 0.000 0.272 71 R C -1.389 174.637 176.300 -0.456 0.000 1.000 71 R CA -0.833 54.873 56.100 -0.656 0.000 0.906 71 R CB 1.673 31.300 30.300 -1.122 0.000 1.227 71 R HN 0.864 nan 8.270 nan 0.000 0.468 72 H N -2.216 116.696 119.070 -0.262 0.000 2.987 72 H HA 0.216 4.772 4.556 0.001 0.000 0.316 72 H C -0.433 174.591 175.328 -0.506 0.000 1.380 72 H CA -0.952 54.916 56.048 -0.299 0.000 1.160 72 H CB 0.969 30.526 29.762 -0.342 0.000 1.865 72 H HN 0.798 nan 8.280 nan 0.000 0.521 73 E N 0.197 120.237 120.200 -0.266 0.000 2.106 73 E HA -0.130 4.221 4.350 0.001 0.000 0.192 73 E C 0.167 176.606 176.600 -0.268 0.000 0.984 73 E CA 0.544 56.634 56.400 -0.517 0.000 0.806 73 E CB 0.001 29.614 29.700 -0.145 0.000 0.750 73 E HN 0.701 nan 8.360 nan 0.000 0.458 74 H N 0.449 119.477 119.070 -0.070 0.000 2.690 74 H HA 0.107 4.664 4.556 0.001 0.000 0.365 74 H C -0.039 175.235 175.328 -0.090 0.000 1.142 74 H CA 0.478 56.466 56.048 -0.100 0.000 1.417 74 H CB 0.502 30.153 29.762 -0.185 0.000 1.446 74 H HN -0.080 nan 8.280 nan 0.000 0.599 75 T N -0.019 114.507 114.554 -0.047 0.000 2.881 75 T HA 0.286 4.636 4.350 0.001 0.000 0.278 75 T C -0.102 174.468 174.700 -0.218 0.000 0.982 75 T CA -0.864 61.146 62.100 -0.150 0.000 0.989 75 T CB 1.459 70.341 68.868 0.025 0.000 1.058 75 T HN 0.714 nan 8.240 nan 0.000 0.529 76 H N -0.637 118.392 119.070 -0.068 0.000 2.572 76 H HA 0.599 5.155 4.556 0.001 0.000 0.359 76 H C -1.047 174.298 175.328 0.029 0.000 1.134 76 H CA -0.629 55.417 56.048 -0.003 0.000 1.187 76 H CB 2.099 31.800 29.762 -0.102 0.000 1.597 76 H HN 0.410 nan 8.280 nan 0.000 0.524 77 V N 3.732 123.782 119.914 0.225 0.000 2.378 77 V HA 0.217 4.338 4.120 0.001 0.000 0.288 77 V C -0.093 176.104 176.094 0.171 0.000 1.016 77 V CA -0.675 61.732 62.300 0.178 0.000 0.840 77 V CB 1.749 33.647 31.823 0.125 0.000 0.994 77 V HN 0.414 nan 8.190 nan 0.000 0.431 78 V N 6.153 126.146 119.914 0.130 0.000 2.513 78 V HA 0.559 4.679 4.120 0.001 0.000 0.299 78 V C -0.168 176.014 176.094 0.147 0.000 1.035 78 V CA -0.508 61.876 62.300 0.141 0.000 0.889 78 V CB 1.830 33.645 31.823 -0.013 0.000 0.988 78 V HN 0.896 nan 8.190 nan 0.000 0.440 79 M N 5.086 124.813 119.600 0.212 0.000 2.190 79 M HA 0.557 5.037 4.480 0.001 0.000 0.312 79 M C -1.253 175.203 176.300 0.261 0.000 0.990 79 M CA -0.534 54.897 55.300 0.219 0.000 0.927 79 M CB 1.646 34.374 32.600 0.214 0.000 1.571 79 M HN 0.444 nan 8.290 nan 0.000 0.427 80 V N 6.042 126.082 119.914 0.210 0.000 2.521 80 V HA 0.095 4.215 4.120 0.001 0.000 0.286 80 V C 0.796 177.010 176.094 0.199 0.000 1.034 80 V CA 0.055 62.480 62.300 0.209 0.000 1.045 80 V CB 0.845 32.732 31.823 0.108 0.000 0.974 80 V HN 0.833 nan 8.190 nan 0.000 0.480 81 V N 2.050 122.104 119.914 0.234 0.000 3.502 81 V HA 0.493 4.613 4.120 0.001 0.000 0.288 81 V C 0.532 176.722 176.094 0.161 0.000 1.461 81 V CA 0.043 62.463 62.300 0.200 0.000 1.029 81 V CB -0.020 31.948 31.823 0.243 0.000 0.843 81 V HN 0.767 nan 8.190 nan 0.000 0.438 82 R N 0.015 120.615 120.500 0.167 0.000 2.535 82 R HA 0.571 4.911 4.340 0.001 0.000 0.274 82 R C 0.280 176.634 176.300 0.088 0.000 1.090 82 R CA 0.423 56.600 56.100 0.128 0.000 0.930 82 R CB 1.690 32.107 30.300 0.195 0.000 1.223 82 R HN 0.881 nan 8.270 nan 0.000 0.441 83 G N 2.511 111.323 108.800 0.020 0.000 2.593 83 G HA2 -0.226 3.734 3.960 0.001 0.000 0.237 83 G HA3 -0.226 3.734 3.960 0.001 0.000 0.237 83 G C -1.217 173.597 174.900 -0.142 0.000 1.312 83 G CA -0.416 44.697 45.100 0.021 0.000 0.896 83 G HN 0.695 nan 8.290 nan 0.000 0.574 84 H N -0.025 119.087 119.070 0.070 0.000 2.637 84 H HA 0.689 5.245 4.556 0.001 0.000 0.363 84 H C 0.359 175.723 175.328 0.060 0.000 1.131 84 H CA 0.125 56.205 56.048 0.054 0.000 1.183 84 H CB 1.778 31.564 29.762 0.040 0.000 1.637 84 H HN 1.179 nan 8.280 nan 0.000 0.531 85 A N 2.129 125.036 122.820 0.145 0.000 2.454 85 A HA 0.524 4.844 4.320 0.001 0.000 0.302 85 A C -0.782 176.850 177.584 0.080 0.000 1.079 85 A CA -0.738 51.355 52.037 0.093 0.000 0.731 85 A CB 2.025 21.032 19.000 0.011 0.000 1.299 85 A HN 0.752 nan 8.150 nan 0.000 0.413 86 E N 0.263 120.515 120.200 0.087 0.000 2.218 86 E HA 0.467 4.818 4.350 0.001 0.000 0.263 86 E C -1.657 174.998 176.600 0.092 0.000 0.879 86 E CA -0.553 55.885 56.400 0.062 0.000 0.762 86 E CB 2.458 32.172 29.700 0.024 0.000 1.166 86 E HN 0.412 nan 8.360 nan 0.000 0.415 87 V N 4.384 124.323 119.914 0.043 0.000 2.459 87 V HA 0.318 4.438 4.120 0.001 0.000 0.295 87 V C -0.599 175.528 176.094 0.054 0.000 1.029 87 V CA -0.582 61.742 62.300 0.040 0.000 0.874 87 V CB 1.731 33.530 31.823 -0.040 0.000 0.985 87 V HN 0.409 nan 8.190 nan 0.000 0.438 88 V N 8.259 128.227 119.914 0.091 0.000 2.432 88 V HA 0.369 4.490 4.120 0.001 0.000 0.271 88 V C 0.023 176.168 176.094 0.086 0.000 1.046 88 V CA -0.131 62.215 62.300 0.076 0.000 0.945 88 V CB 1.030 32.907 31.823 0.090 0.000 0.992 88 V HN 0.677 nan 8.190 nan 0.000 0.471 89 L N 5.335 126.599 121.223 0.069 0.000 2.417 89 L HA 0.456 4.797 4.340 0.001 0.000 0.259 89 L C 0.400 177.322 176.870 0.087 0.000 1.023 89 L CA -0.381 54.503 54.840 0.073 0.000 0.901 89 L CB 0.979 43.057 42.059 0.031 0.000 1.227 89 L HN 0.645 nan 8.230 nan 0.000 0.454 90 D N 1.637 122.124 120.400 0.145 0.000 4.072 90 D HA -0.307 4.333 4.640 0.001 0.000 0.146 90 D C 0.811 177.173 176.300 0.104 0.000 0.777 90 D CA 2.427 56.532 54.000 0.175 0.000 1.099 90 D CB -0.238 40.647 40.800 0.142 0.000 0.497 90 D HN 0.830 nan 8.370 nan 0.000 0.483 91 D N 1.645 122.091 120.400 0.076 0.000 2.328 91 D HA 0.018 4.658 4.640 0.001 0.000 0.226 91 D C 0.383 176.698 176.300 0.025 0.000 1.066 91 D CA 0.435 54.459 54.000 0.041 0.000 0.861 91 D CB 0.088 40.911 40.800 0.040 0.000 0.912 91 D HN 0.157 nan 8.370 nan 0.000 0.521 92 R N 0.150 120.668 120.500 0.030 0.000 2.711 92 R HA 0.621 4.962 4.340 0.001 0.000 0.284 92 R C -0.938 175.369 176.300 0.013 0.000 0.968 92 R CA -1.001 55.110 56.100 0.019 0.000 0.924 92 R CB 2.357 32.672 30.300 0.025 0.000 1.162 92 R HN -0.111 nan 8.270 nan 0.000 0.465 93 V N 2.752 122.666 119.914 0.000 0.000 2.378 93 V HA 0.284 4.405 4.120 0.001 0.000 0.288 93 V C -0.275 175.818 176.094 -0.002 0.000 1.016 93 V CA -0.669 61.627 62.300 -0.007 0.000 0.840 93 V CB 1.782 33.584 31.823 -0.035 0.000 0.994 93 V HN 0.563 nan 8.190 nan 0.000 0.431 94 E N 6.422 126.626 120.200 0.007 0.000 2.185 94 E HA 0.392 4.742 4.350 0.001 0.000 0.261 94 E C -2.726 173.883 176.600 0.014 0.000 0.879 94 E CA -2.031 54.375 56.400 0.011 0.000 0.756 94 E CB 2.596 32.305 29.700 0.014 0.000 1.152 94 E HN 0.377 nan 8.360 nan 0.000 0.416 95 P HA 0.217 nan 4.420 nan 0.000 0.271 95 P C -0.442 176.878 177.300 0.034 0.000 1.216 95 P CA -0.098 63.021 63.100 0.032 0.000 0.776 95 P CB 0.933 32.653 31.700 0.033 0.000 0.881 96 L N 2.153 123.402 121.223 0.043 0.000 2.422 96 L HA 0.641 4.981 4.340 0.001 0.000 0.264 96 L C 0.463 177.342 176.870 0.015 0.000 0.984 96 L CA -0.502 54.352 54.840 0.024 0.000 0.819 96 L CB 2.549 44.611 42.059 0.006 0.000 1.330 96 L HN 0.422 nan 8.230 nan 0.000 0.410 97 T N -0.990 113.547 114.554 -0.028 0.000 2.883 97 T HA 0.643 4.993 4.350 0.001 0.000 0.296 97 T C -3.000 171.653 174.700 -0.078 0.000 1.117 97 T CA -2.418 59.612 62.100 -0.117 0.000 1.006 97 T CB 2.164 70.938 68.868 -0.157 0.000 1.191 97 T HN 0.141 nan 8.240 nan 0.000 0.508 98 P HA 0.309 nan 4.420 nan 0.000 0.268 98 P C -0.355 176.880 177.300 -0.108 0.000 1.204 98 P CA -0.312 62.767 63.100 -0.035 0.000 0.768 98 P CB 0.284 31.972 31.700 -0.019 0.000 0.842 99 L N 2.267 123.415 121.223 -0.125 0.000 3.096 99 L HA 0.231 4.571 4.340 0.001 0.000 0.247 99 L C 0.049 177.042 176.870 0.206 0.000 1.321 99 L CA -0.462 54.416 54.840 0.064 0.000 1.044 99 L CB -0.254 41.893 42.059 0.146 0.000 1.434 99 L HN 0.216 nan 8.230 nan 0.000 0.533 100 D N 0.653 121.115 120.400 0.104 0.000 2.488 100 D HA -0.036 4.604 4.640 0.001 0.000 0.238 100 D C -0.066 176.401 176.300 0.278 0.000 1.138 100 D CA 0.295 54.400 54.000 0.173 0.000 0.873 100 D CB 1.226 42.070 40.800 0.074 0.000 1.183 100 D HN 0.143 nan 8.370 nan 0.000 0.458 101 C N 2.751 122.262 119.300 0.352 0.000 2.376 101 C HA 0.646 5.106 4.460 0.001 0.000 0.335 101 C C -0.603 174.475 174.990 0.147 0.000 1.229 101 C CA -0.330 58.821 59.018 0.222 0.000 1.867 101 C CB 0.463 28.278 27.740 0.125 0.000 2.319 101 C HN 0.342 nan 8.230 nan 0.000 0.515 102 V N 6.087 126.062 119.914 0.101 0.000 2.531 102 V HA 0.319 4.439 4.120 0.001 0.000 0.301 102 V C -1.032 175.130 176.094 0.114 0.000 1.034 102 V CA -0.573 61.774 62.300 0.079 0.000 0.865 102 V CB 1.386 33.211 31.823 0.005 0.000 0.995 102 V HN 0.803 nan 8.190 nan 0.000 0.424 103 Y N 6.068 126.368 120.300 0.001 0.000 2.367 103 Y HA 0.615 5.166 4.550 0.001 0.000 0.342 103 Y C -0.147 175.743 175.900 -0.016 0.000 0.979 103 Y CA -1.084 57.012 58.100 -0.006 0.000 1.161 103 Y CB 0.900 39.354 38.460 -0.010 0.000 1.155 103 Y HN 0.562 nan 8.280 nan 0.000 0.503 104 I N 7.362 127.627 120.570 -0.509 0.000 2.291 104 I HA 0.419 4.589 4.170 0.001 0.000 0.290 104 I C 0.463 176.059 176.117 -0.869 0.000 1.050 104 I CA -0.648 60.324 61.300 -0.548 0.000 1.245 104 I CB 0.535 38.301 38.000 -0.390 0.000 1.405 104 I HN 0.781 nan 8.210 nan 0.000 0.478 105 A N 8.681 131.002 122.820 -0.831 0.000 2.346 105 A HA 0.487 4.807 4.320 0.001 0.000 0.252 105 A C -2.348 175.029 177.584 -0.344 0.000 1.089 105 A CA -1.188 50.476 52.037 -0.622 0.000 0.797 105 A CB -0.395 18.477 19.000 -0.213 0.000 1.047 105 A HN 0.436 nan 8.150 nan 0.000 0.494 106 P HA 0.102 nan 4.420 nan 0.000 0.264 106 P C -0.289 176.831 177.300 -0.299 0.000 1.193 106 P CA 0.854 63.756 63.100 -0.329 0.000 0.763 106 P CB 0.007 31.586 31.700 -0.201 0.000 0.810 107 H N -1.099 117.808 119.070 -0.272 0.000 3.415 107 H HA -0.192 4.364 4.556 0.001 0.000 0.213 107 H C 0.327 175.393 175.328 -0.437 0.000 1.091 107 H CA 0.801 56.629 56.048 -0.368 0.000 1.182 107 H CB -1.960 27.611 29.762 -0.318 0.000 1.160 107 H HN 0.586 nan 8.280 nan 0.000 0.319 108 A N 0.536 123.206 122.820 -0.250 0.000 2.409 108 A HA 0.311 4.632 4.320 0.001 0.000 0.262 108 A C 0.126 177.637 177.584 -0.121 0.000 1.113 108 A CA -0.362 51.576 52.037 -0.165 0.000 0.790 108 A CB 0.135 19.083 19.000 -0.087 0.000 1.046 108 A HN 0.320 nan 8.150 nan 0.000 0.496 109 W N 3.149 124.439 121.300 -0.016 0.000 2.264 109 W HA 0.345 5.006 4.660 0.001 0.000 0.331 109 W C 0.882 177.395 176.519 -0.011 0.000 1.364 109 W CA 0.730 58.031 57.345 -0.074 0.000 1.253 109 W CB 0.419 29.836 29.460 -0.070 0.000 1.215 109 W HN 0.735 nan 8.180 nan 0.000 0.561 110 H N 1.326 120.477 119.070 0.134 0.000 2.930 110 H HA 0.581 5.138 4.556 0.001 0.000 0.371 110 H C -1.552 173.791 175.328 0.026 0.000 1.169 110 H CA -1.316 54.751 56.048 0.031 0.000 1.157 110 H CB 1.908 31.632 29.762 -0.064 0.000 1.789 110 H HN 0.545 nan 8.280 nan 0.000 0.547 111 Q N 2.338 122.179 119.800 0.068 0.000 2.352 111 Q HA 0.484 4.824 4.340 0.001 0.000 0.270 111 Q C -1.831 174.145 176.000 -0.040 0.000 1.006 111 Q CA -0.618 55.172 55.803 -0.022 0.000 0.880 111 Q CB 2.612 31.344 28.738 -0.009 0.000 1.392 111 Q HN 0.721 nan 8.270 nan 0.000 0.401 112 I N 3.229 123.701 120.570 -0.163 0.000 2.441 112 I HA 0.447 4.618 4.170 0.001 0.000 0.295 112 I C -0.548 175.434 176.117 -0.224 0.000 0.994 112 I CA -0.824 60.375 61.300 -0.168 0.000 1.144 112 I CB 1.473 39.263 38.000 -0.350 0.000 1.314 112 I HN 0.532 nan 8.210 nan 0.000 0.445 113 H N 4.346 123.428 119.070 0.020 0.000 2.529 113 H HA 0.483 5.040 4.556 0.001 0.000 0.348 113 H C -0.536 174.839 175.328 0.078 0.000 1.079 113 H CA -0.816 55.282 56.048 0.082 0.000 1.198 113 H CB 2.229 32.026 29.762 0.059 0.000 1.521 113 H HN 0.678 nan 8.280 nan 0.000 0.514 114 A N 3.254 126.191 122.820 0.195 0.000 2.350 114 A HA 0.323 4.644 4.320 0.001 0.000 0.293 114 A C 0.697 178.374 177.584 0.156 0.000 1.231 114 A CA -0.436 51.698 52.037 0.162 0.000 0.883 114 A CB -0.339 18.744 19.000 0.137 0.000 1.133 114 A HN 0.706 nan 8.150 nan 0.000 0.533 115 T N 0.071 114.713 114.554 0.147 0.000 2.945 115 T HA 0.826 5.176 4.350 0.001 0.000 0.286 115 T C 0.261 175.015 174.700 0.089 0.000 1.025 115 T CA -0.097 62.064 62.100 0.101 0.000 1.039 115 T CB 1.537 70.448 68.868 0.072 0.000 1.068 115 T HN 2.424 nan 8.240 nan 0.000 0.497 116 G N -0.229 108.584 108.800 0.021 0.000 2.674 116 G HA2 0.412 4.372 3.960 0.001 0.000 0.686 116 G HA3 0.412 4.372 3.960 0.001 0.000 0.686 116 G C 0.472 175.391 174.900 0.031 0.000 1.195 116 G CA -0.302 44.797 45.100 -0.002 0.000 0.776 116 G HN 1.282 nan 8.290 nan 0.000 0.654 117 A N 0.874 123.704 122.820 0.017 0.000 1.841 117 A HA 0.102 4.423 4.320 0.001 0.000 0.214 117 A C 1.904 179.511 177.584 0.038 0.000 1.195 117 A CA 2.493 54.544 52.037 0.023 0.000 0.611 117 A CB -0.158 18.850 19.000 0.013 0.000 0.835 117 A HN 1.014 nan 8.150 nan 0.000 0.443 118 N N -2.120 116.608 118.700 0.047 0.000 2.211 118 N HA 0.143 4.883 4.740 0.001 0.000 0.216 118 N C -0.251 175.296 175.510 0.063 0.000 1.240 118 N CA 0.012 53.092 53.050 0.049 0.000 0.895 118 N CB 0.682 39.193 38.487 0.039 0.000 1.102 118 N HN 0.380 nan 8.380 nan 0.000 0.498 119 E N 2.316 122.564 120.200 0.081 0.000 2.223 119 E HA 0.230 4.580 4.350 0.001 0.000 0.282 119 E C -2.488 174.176 176.600 0.107 0.000 1.046 119 E CA -2.300 54.157 56.400 0.096 0.000 0.857 119 E CB 0.687 30.459 29.700 0.120 0.000 1.055 119 E HN 0.013 nan 8.360 nan 0.000 0.409 120 P HA 0.017 nan 4.420 nan 0.000 0.270 120 P C -1.006 176.369 177.300 0.125 0.000 1.223 120 P CA -0.422 62.740 63.100 0.103 0.000 0.785 120 P CB 0.421 32.178 31.700 0.095 0.000 0.923 121 L N 1.802 123.104 121.223 0.133 0.000 2.290 121 L HA 0.669 5.010 4.340 0.001 0.000 0.284 121 L C 0.075 177.034 176.870 0.149 0.000 1.078 121 L CA 0.222 55.162 54.840 0.166 0.000 0.815 121 L CB 0.187 42.364 42.059 0.197 0.000 1.162 121 L HN 0.448 nan 8.230 nan 0.000 0.435 122 G N 5.034 113.936 108.800 0.170 0.000 2.530 122 G HA2 0.648 4.608 3.960 0.001 0.000 0.316 122 G HA3 0.648 4.608 3.960 0.001 0.000 0.316 122 G C -1.551 173.456 174.900 0.179 0.000 1.298 122 G CA -0.481 44.642 45.100 0.039 0.000 0.948 122 G HN 0.728 nan 8.290 nan 0.000 0.486 123 F N 0.850 120.711 119.950 -0.148 0.000 2.619 123 F HA 0.714 5.242 4.527 0.001 0.000 0.308 123 F C -1.277 174.591 175.800 0.113 0.000 1.097 123 F CA -1.713 56.312 58.000 0.041 0.000 0.953 123 F CB 1.649 40.666 39.000 0.028 0.000 1.287 123 F HN 0.447 nan 8.300 nan 0.000 0.446 124 L N 3.365 124.809 121.223 0.368 0.000 2.331 124 L HA 0.558 4.899 4.340 0.001 0.000 0.278 124 L C -0.655 176.451 176.870 0.394 0.000 1.106 124 L CA -0.005 55.027 54.840 0.320 0.000 0.824 124 L CB 0.948 43.166 42.059 0.266 0.000 1.142 124 L HN 0.987 nan 8.230 nan 0.000 0.443 125 C N 6.920 126.451 119.300 0.384 0.000 2.397 125 C HA 0.661 5.121 4.460 0.001 0.000 0.325 125 C C -0.426 174.771 174.990 0.345 0.000 1.201 125 C CA -0.872 58.398 59.018 0.419 0.000 1.377 125 C CB -0.385 27.677 27.740 0.536 0.000 2.038 125 C HN 0.738 nan 8.230 nan 0.000 0.457 126 I N 7.024 127.765 120.570 0.285 0.000 2.404 126 I HA 0.693 4.864 4.170 0.001 0.000 0.293 126 I C -0.000 176.254 176.117 0.228 0.000 0.992 126 I CA -0.395 61.046 61.300 0.235 0.000 1.149 126 I CB 1.657 39.732 38.000 0.125 0.000 1.315 126 I HN 0.589 nan 8.210 nan 0.000 0.446 127 V N 0.645 120.684 119.914 0.209 0.000 3.078 127 V HA 0.559 4.680 4.120 0.001 0.000 0.311 127 V C -0.767 175.391 176.094 0.107 0.000 1.138 127 V CA -1.044 61.327 62.300 0.117 0.000 1.007 127 V CB 1.849 33.695 31.823 0.037 0.000 1.045 127 V HN 0.504 nan 8.190 nan 0.000 0.432 128 D N 1.566 121.992 120.400 0.044 0.000 2.472 128 D HA 0.208 4.848 4.640 0.001 0.000 0.237 128 D C 1.236 177.518 176.300 -0.030 0.000 1.141 128 D CA 0.483 54.506 54.000 0.038 0.000 0.875 128 D CB 1.600 42.406 40.800 0.010 0.000 1.192 128 D HN 0.672 nan 8.370 nan 0.000 0.450 129 S N 0.545 116.243 115.700 -0.004 0.000 2.383 129 S HA -0.120 4.351 4.470 0.001 0.000 0.227 129 S C 0.716 175.275 174.600 -0.069 0.000 1.026 129 S CA 0.616 58.788 58.200 -0.048 0.000 0.981 129 S CB 0.101 63.269 63.200 -0.054 0.000 0.818 129 S HN 0.477 nan 8.310 nan 0.000 0.472 130 D N 2.074 122.444 120.400 -0.051 0.000 2.380 130 D HA 0.290 4.930 4.640 0.001 0.000 0.230 130 D C -0.115 176.141 176.300 -0.073 0.000 1.154 130 D CA -0.242 53.728 54.000 -0.050 0.000 0.859 130 D CB 0.351 41.138 40.800 -0.021 0.000 1.045 130 D HN 0.392 nan 8.370 nan 0.000 0.495 131 R N 1.569 122.001 120.500 -0.113 0.000 2.710 131 R HA 0.382 4.722 4.340 0.001 0.000 0.270 131 R C -0.908 175.337 176.300 -0.092 0.000 1.021 131 R CA -0.959 55.038 56.100 -0.171 0.000 0.889 131 R CB 1.137 31.108 30.300 -0.548 0.000 1.243 131 R HN 0.113 nan 8.270 nan 0.000 0.464 132 D N 1.144 121.570 120.400 0.043 0.000 2.423 132 D HA 0.234 4.874 4.640 0.001 0.000 0.255 132 D C -0.528 175.840 176.300 0.112 0.000 1.174 132 D CA -0.633 53.420 54.000 0.089 0.000 1.008 132 D CB 0.794 41.664 40.800 0.118 0.000 1.101 132 D HN 0.259 nan 8.370 nan 0.000 0.516 133 R N 0.231 120.788 120.500 0.095 0.000 2.441 133 R HA 0.343 4.683 4.340 0.001 0.000 0.284 133 R C -2.059 174.332 176.300 0.152 0.000 1.070 133 R CA -1.604 54.558 56.100 0.102 0.000 1.047 133 R CB -0.111 30.233 30.300 0.073 0.000 1.016 133 R HN 0.388 nan 8.270 nan 0.000 0.477 134 P HA 0.018 nan 4.420 nan 0.000 0.268 134 P C -0.707 176.678 177.300 0.142 0.000 1.205 134 P CA 0.069 63.307 63.100 0.231 0.000 0.771 134 P CB 0.538 32.386 31.700 0.246 0.000 0.858 135 Q N 2.715 122.578 119.800 0.105 0.000 2.316 135 Q HA 0.307 4.647 4.340 0.001 0.000 0.264 135 Q C -0.416 175.683 176.000 0.165 0.000 0.987 135 Q CA -0.817 55.042 55.803 0.092 0.000 0.852 135 Q CB 1.041 29.800 28.738 0.035 0.000 1.287 135 Q HN 0.330 nan 8.270 nan 0.000 0.448 136 R N 3.209 123.821 120.500 0.188 0.000 2.528 136 R HA 0.469 4.809 4.340 0.001 0.000 0.271 136 R C -2.235 174.240 176.300 0.292 0.000 1.056 136 R CA -1.729 54.505 56.100 0.223 0.000 1.117 136 R CB 0.399 30.769 30.300 0.117 0.000 1.085 136 R HN 0.565 nan 8.270 nan 0.000 0.530 137 P HA 0.071 nan 4.420 nan 0.000 0.278 137 P C -1.007 176.264 177.300 -0.048 0.000 1.238 137 P CA -0.321 62.712 63.100 -0.111 0.000 0.794 137 P CB 0.719 32.074 31.700 -0.575 0.000 0.955 138 D N 0.738 121.121 120.400 -0.028 0.000 2.549 138 D HA 0.339 4.979 4.640 0.001 0.000 0.270 138 D C 1.325 177.582 176.300 -0.071 0.000 1.181 138 D CA -0.842 53.142 54.000 -0.028 0.000 1.070 138 D CB -0.150 40.655 40.800 0.009 0.000 1.154 138 D HN 0.232 nan 8.370 nan 0.000 0.602 139 A N -0.176 122.613 122.820 -0.051 0.000 1.948 139 A HA -0.221 4.099 4.320 0.001 0.000 0.220 139 A C 1.597 179.142 177.584 -0.066 0.000 1.177 139 A CA 1.936 53.937 52.037 -0.060 0.000 0.636 139 A CB -0.818 18.159 19.000 -0.039 0.000 0.815 139 A HN 0.602 nan 8.150 nan 0.000 0.449 140 D N 0.101 120.474 120.400 -0.046 0.000 2.149 140 D HA -0.103 4.537 4.640 0.001 0.000 0.201 140 D C 1.238 177.504 176.300 -0.056 0.000 0.972 140 D CA 1.224 55.203 54.000 -0.036 0.000 0.835 140 D CB -0.420 40.375 40.800 -0.008 0.000 0.966 140 D HN 0.439 nan 8.370 nan 0.000 0.476 141 D N 0.705 121.058 120.400 -0.079 0.000 2.117 141 D HA -0.074 4.567 4.640 0.001 0.000 0.198 141 D C 2.438 178.555 176.300 -0.306 0.000 0.982 141 D CA 0.399 54.301 54.000 -0.164 0.000 0.828 141 D CB -0.089 40.572 40.800 -0.232 0.000 0.967 141 D HN 0.234 nan 8.370 nan 0.000 0.464 142 L N 0.921 121.978 121.223 -0.277 0.000 2.027 142 L HA -0.122 4.218 4.340 0.001 0.000 0.206 142 L C 2.672 179.435 176.870 -0.178 0.000 1.074 142 L CA 1.042 55.725 54.840 -0.262 0.000 0.745 142 L CB -0.431 41.505 42.059 -0.204 0.000 0.898 142 L HN -0.040 nan 8.230 nan 0.000 0.433 143 A N -0.059 122.686 122.820 -0.125 0.000 1.908 143 A HA -0.255 4.065 4.320 0.001 0.000 0.218 143 A C 2.413 179.950 177.584 -0.080 0.000 1.181 143 A CA 1.813 53.798 52.037 -0.087 0.000 0.627 143 A CB -0.565 18.398 19.000 -0.062 0.000 0.818 143 A HN 0.312 nan 8.150 nan 0.000 0.445 144 R N -0.354 120.097 120.500 -0.082 0.000 2.073 144 R HA -0.141 4.199 4.340 0.001 0.000 0.234 144 R C 2.389 178.648 176.300 -0.069 0.000 1.134 144 R CA 1.975 58.042 56.100 -0.056 0.000 0.952 144 R CB -0.348 29.933 30.300 -0.030 0.000 0.850 144 R HN 0.768 nan 8.270 nan 0.000 0.433 145 M N -1.685 117.838 119.600 -0.129 0.000 2.492 145 M HA 0.006 4.486 4.480 0.001 0.000 0.262 145 M C 1.397 177.634 176.300 -0.105 0.000 1.090 145 M CA 1.245 56.468 55.300 -0.130 0.000 1.110 145 M CB 0.061 32.515 32.600 -0.244 0.000 1.407 145 M HN 0.026 nan 8.290 nan 0.000 0.470 146 C N 1.706 120.941 119.300 -0.108 0.000 2.573 146 C HA 0.372 4.832 4.460 0.001 0.000 0.273 146 C C 2.862 177.815 174.990 -0.061 0.000 1.346 146 C CA 0.396 59.362 59.018 -0.086 0.000 1.702 146 C CB -1.703 25.982 27.740 -0.091 0.000 1.751 146 C HN 0.737 nan 8.230 nan 0.000 0.583 147 A N 0.278 123.068 122.820 -0.050 0.000 1.969 147 A HA -0.112 4.209 4.320 0.001 0.000 0.218 147 A C 0.814 178.381 177.584 -0.030 0.000 1.169 147 A CA 1.192 53.209 52.037 -0.034 0.000 0.635 147 A CB -0.259 18.726 19.000 -0.024 0.000 0.810 147 A HN 0.591 nan 8.150 nan 0.000 0.445 148 D N -1.100 119.281 120.400 -0.032 0.000 2.316 148 D HA 0.372 5.012 4.640 0.001 0.000 0.245 148 D C -1.823 174.454 176.300 -0.039 0.000 1.171 148 D CA -1.956 52.027 54.000 -0.028 0.000 0.856 148 D CB 1.249 42.036 40.800 -0.021 0.000 1.090 148 D HN -0.012 nan 8.370 nan 0.000 0.476 149 P HA -0.101 nan 4.420 nan 0.000 0.220 149 P C 0.759 178.030 177.300 -0.048 0.000 1.148 149 P CA 0.782 63.857 63.100 -0.041 0.000 0.803 149 P CB 0.226 31.906 31.700 -0.034 0.000 0.782 150 A N -0.452 122.341 122.820 -0.044 0.000 1.855 150 A HA -0.136 4.184 4.320 0.001 0.000 0.215 150 A C 2.320 179.865 177.584 -0.066 0.000 1.191 150 A CA 1.738 53.745 52.037 -0.051 0.000 0.613 150 A CB -1.653 17.324 19.000 -0.038 0.000 0.829 150 A HN 0.006 nan 8.150 nan 0.000 0.442 151 V N 0.143 120.022 119.914 -0.058 0.000 2.287 151 V HA -0.298 3.823 4.120 0.001 0.000 0.248 151 V C 3.066 179.106 176.094 -0.090 0.000 1.053 151 V CA 2.086 64.345 62.300 -0.068 0.000 1.027 151 V CB -1.349 30.440 31.823 -0.056 0.000 0.646 151 V HN 0.622 nan 8.190 nan 0.000 0.447 152 A N -0.560 122.209 122.820 -0.084 0.000 1.940 152 A HA -0.237 4.083 4.320 0.001 0.000 0.219 152 A C 2.418 179.944 177.584 -0.096 0.000 1.176 152 A CA 1.836 53.819 52.037 -0.090 0.000 0.631 152 A CB -0.503 18.453 19.000 -0.074 0.000 0.814 152 A HN 0.467 nan 8.150 nan 0.000 0.446 153 R N -1.538 118.906 120.500 -0.094 0.000 2.119 153 R HA -0.037 4.304 4.340 0.001 0.000 0.222 153 R C 2.409 178.623 176.300 -0.144 0.000 1.088 153 R CA 1.319 57.357 56.100 -0.102 0.000 0.984 153 R CB -0.124 30.124 30.300 -0.087 0.000 0.884 153 R HN 0.464 nan 8.270 nan 0.000 0.447 154 R N 1.552 121.950 120.500 -0.170 0.000 2.066 154 R HA 0.025 4.365 4.340 0.001 0.000 0.224 154 R C 0.910 177.022 176.300 -0.313 0.000 1.122 154 R CA 0.678 56.607 56.100 -0.285 0.000 0.974 154 R CB -0.527 29.611 30.300 -0.270 0.000 0.871 154 R HN 0.156 nan 8.270 nan 0.000 0.435 155 I N 0.244 120.715 120.570 -0.165 0.000 2.872 155 I HA 0.135 4.305 4.170 0.001 0.000 0.291 155 I C -0.327 175.704 176.117 -0.143 0.000 1.216 155 I CA 0.080 61.325 61.300 -0.092 0.000 1.424 155 I CB 0.449 38.384 38.000 -0.108 0.000 1.351 155 I HN -0.001 nan 8.210 nan 0.000 0.592 156 R N 4.275 124.665 120.500 -0.184 0.000 2.476 156 R HA 0.508 4.849 4.340 0.001 0.000 0.305 156 R C -0.725 175.396 176.300 -0.298 0.000 0.965 156 R CA -0.550 55.307 56.100 -0.404 0.000 0.867 156 R CB 2.091 31.746 30.300 -1.074 0.000 1.176 156 R HN 0.960 nan 8.270 nan 0.000 0.447 157 T N -0.978 113.474 114.554 -0.170 0.000 2.924 157 T HA 0.501 4.852 4.350 0.001 0.000 0.291 157 T C -0.041 174.655 174.700 -0.007 0.000 1.045 157 T CA -1.040 61.020 62.100 -0.068 0.000 1.015 157 T CB 2.201 71.023 68.868 -0.077 0.000 1.103 157 T HN 0.147 nan 8.240 nan 0.000 0.496 158 E N 0.434 120.657 120.200 0.037 0.000 2.349 158 E HA 0.590 4.940 4.350 0.001 0.000 0.265 158 E C 0.960 177.573 176.600 0.022 0.000 1.064 158 E CA 0.494 56.926 56.400 0.053 0.000 0.886 158 E CB 0.773 30.513 29.700 0.067 0.000 1.036 158 E HN 1.266 nan 8.360 nan 0.000 0.413 159 G N 0.000 108.814 108.800 0.024 0.000 5.446 159 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 159 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 159 G CA 0.000 45.106 45.100 0.011 0.000 0.502 159 G HN 0.000 nan 8.290 nan 0.000 0.925