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 3ew1_1_B DATA FIRST_RESID 1 DATA SEQUENCE FDASNFKDFS SIASASSSWQ NQSGSTMIIQ VDSFGNVSGQ YVNRAQGTGc DATA SEQUENCE QNSPYPLTGR VNGTFIAFSV GWNNSTENcN SATGWTGYAQ VNGNNTEIVT DATA SEQUENCE SWNLAYEGGS GPAIEQGQDT FQYVPTTENK SLLKD 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.835 175.800 0.058 0.000 0.967 1 F CA 0.000 58.019 58.000 0.032 0.000 1.383 1 F CB 0.000 39.011 39.000 0.019 0.000 1.145 2 D N 1.677 122.199 120.400 0.203 0.000 2.182 2 D HA -0.156 4.483 4.640 -0.001 0.000 0.201 2 D C 2.150 178.642 176.300 0.320 0.000 0.986 2 D CA 1.659 55.791 54.000 0.219 0.000 0.847 2 D CB 0.048 40.964 40.800 0.194 0.000 0.942 2 D HN 0.575 nan 8.370 nan 0.000 0.467 3 A N 0.837 123.825 122.820 0.280 0.000 2.070 3 A HA -0.159 4.161 4.320 -0.001 0.000 0.220 3 A C 2.218 179.964 177.584 0.271 0.000 1.159 3 A CA 1.859 54.071 52.037 0.292 0.000 0.656 3 A CB -0.599 18.495 19.000 0.156 0.000 0.800 3 A HN 0.312 nan 8.150 nan 0.000 0.453 4 S N 0.362 116.179 115.700 0.195 0.000 2.500 4 S HA -0.125 4.345 4.470 -0.001 0.000 0.239 4 S C 1.331 175.956 174.600 0.042 0.000 0.989 4 S CA 1.092 59.358 58.200 0.109 0.000 0.951 4 S CB -0.599 62.667 63.200 0.110 0.000 0.759 4 S HN 0.603 nan 8.310 nan 0.000 0.523 5 N N 0.674 119.364 118.700 -0.017 0.000 2.494 5 N HA 0.100 4.839 4.740 -0.001 0.000 0.182 5 N C -0.476 174.645 175.510 -0.648 0.000 1.076 5 N CA 0.660 53.492 53.050 -0.363 0.000 0.908 5 N CB -0.166 37.973 38.487 -0.580 0.000 0.967 5 N HN 0.546 nan 8.380 nan 0.000 0.449 6 F N 0.592 120.568 119.950 0.044 0.000 2.879 6 F HA 0.402 4.929 4.527 -0.000 0.000 0.354 6 F C 0.505 176.323 175.800 0.029 0.000 1.291 6 F CA -0.409 57.611 58.000 0.033 0.000 1.238 6 F CB 0.437 39.452 39.000 0.025 0.000 1.005 6 F HN -0.355 nan 8.300 nan 0.000 0.508 7 K N -0.842 119.611 120.400 0.089 0.000 2.283 7 K HA 0.246 4.565 4.320 -0.001 0.000 0.257 7 K C -1.098 175.534 176.600 0.053 0.000 1.066 7 K CA -1.257 55.071 56.287 0.068 0.000 0.891 7 K CB 1.202 33.729 32.500 0.044 0.000 1.438 7 K HN -0.214 nan 8.250 nan 0.000 0.464 8 D N 1.138 121.563 120.400 0.042 0.000 2.458 8 D HA -0.046 4.593 4.640 -0.001 0.000 0.243 8 D C 0.464 176.802 176.300 0.064 0.000 1.146 8 D CA 0.269 54.300 54.000 0.052 0.000 0.877 8 D CB 0.504 41.318 40.800 0.023 0.000 1.176 8 D HN 0.431 nan 8.370 nan 0.000 0.461 9 F N 3.351 123.278 119.950 -0.037 0.000 2.102 9 F HA -0.203 4.323 4.527 -0.001 0.000 0.298 9 F C 2.375 178.149 175.800 -0.043 0.000 1.105 9 F CA 1.604 59.575 58.000 -0.049 0.000 1.239 9 F CB -0.075 38.893 39.000 -0.053 0.000 0.991 9 F HN 0.378 nan 8.300 nan 0.000 0.474 10 S N -0.121 115.433 115.700 -0.243 0.000 2.370 10 S HA -0.229 4.241 4.470 -0.001 0.000 0.226 10 S C 2.354 176.774 174.600 -0.300 0.000 1.033 10 S CA 1.745 59.734 58.200 -0.352 0.000 1.011 10 S CB -0.822 62.321 63.200 -0.095 0.000 0.852 10 S HN 0.689 nan 8.310 nan 0.000 0.457 11 S N 1.668 117.265 115.700 -0.172 0.000 2.370 11 S HA -0.147 4.322 4.470 -0.001 0.000 0.226 11 S C 1.768 176.277 174.600 -0.151 0.000 1.033 11 S CA 1.486 59.611 58.200 -0.125 0.000 1.011 11 S CB -0.791 62.367 63.200 -0.070 0.000 0.852 11 S HN 0.698 nan 8.310 nan 0.000 0.457 12 I N -0.033 120.427 120.570 -0.184 0.000 3.645 12 I HA 0.563 4.733 4.170 -0.001 0.000 0.300 12 I C 2.247 178.239 176.117 -0.208 0.000 1.260 12 I CA 0.122 61.333 61.300 -0.149 0.000 1.365 12 I CB -0.954 37.001 38.000 -0.075 0.000 1.077 12 I HN 0.230 nan 8.210 nan 0.000 0.439 13 A N 0.859 123.427 122.820 -0.420 0.000 2.067 13 A HA 0.124 4.443 4.320 -0.001 0.000 0.219 13 A C 1.472 178.888 177.584 -0.279 0.000 1.158 13 A CA 1.230 52.987 52.037 -0.466 0.000 0.661 13 A CB -0.828 17.559 19.000 -1.022 0.000 0.801 13 A HN 0.636 nan 8.150 nan 0.000 0.452 14 S N -2.834 112.730 115.700 -0.227 0.000 2.704 14 S HA 0.834 5.303 4.470 -0.001 0.000 0.296 14 S C -0.586 173.965 174.600 -0.082 0.000 1.138 14 S CA -0.199 57.922 58.200 -0.132 0.000 0.875 14 S CB 1.741 64.868 63.200 -0.122 0.000 1.151 14 S HN 1.337 nan 8.310 nan 0.000 0.500 15 A N 0.313 123.111 122.820 -0.037 0.000 2.449 15 A HA 0.843 5.162 4.320 -0.001 0.000 0.302 15 A C -0.657 176.939 177.584 0.020 0.000 1.048 15 A CA -0.615 51.422 52.037 0.000 0.000 0.708 15 A CB 1.746 20.770 19.000 0.039 0.000 1.274 15 A HN 1.299 nan 8.150 nan 0.000 0.410 16 S N 1.381 117.099 115.700 0.030 0.000 2.746 16 S HA 0.695 5.164 4.470 -0.001 0.000 0.273 16 S C -0.633 173.999 174.600 0.054 0.000 1.172 16 S CA 0.222 58.442 58.200 0.033 0.000 1.116 16 S CB 0.203 63.404 63.200 0.001 0.000 1.057 16 S HN 1.861 nan 8.310 nan 0.000 0.483 17 S N 3.036 118.800 115.700 0.106 0.000 2.564 17 S HA 0.812 5.281 4.470 -0.001 0.000 0.274 17 S C -0.703 173.879 174.600 -0.030 0.000 1.124 17 S CA -0.747 57.501 58.200 0.079 0.000 0.869 17 S CB 1.741 65.113 63.200 0.286 0.000 1.105 17 S HN 0.494 nan 8.310 nan 0.000 0.472 18 S N 0.672 116.120 115.700 -0.420 0.000 2.578 18 S HA 0.807 5.277 4.470 -0.001 0.000 0.301 18 S C -1.534 172.565 174.600 -0.834 0.000 1.091 18 S CA -0.652 57.309 58.200 -0.398 0.000 1.032 18 S CB 0.417 63.414 63.200 -0.337 0.000 1.064 18 S HN 0.742 nan 8.310 nan 0.000 0.508 19 W N 0.830 122.036 121.300 -0.157 0.000 3.217 19 W HA 0.537 5.197 4.660 -0.000 0.000 0.323 19 W C -0.579 175.956 176.519 0.026 0.000 1.216 19 W CA -0.603 56.715 57.345 -0.046 0.000 1.194 19 W CB 1.309 30.742 29.460 -0.044 0.000 1.397 19 W HN 0.487 nan 8.180 nan 0.000 0.537 20 Q N 3.062 123.039 119.800 0.295 0.000 2.304 20 Q HA 0.307 4.647 4.340 -0.001 0.000 0.270 20 Q C -0.353 175.732 176.000 0.142 0.000 1.035 20 Q CA -0.658 55.247 55.803 0.171 0.000 0.781 20 Q CB 1.628 30.390 28.738 0.039 0.000 1.261 20 Q HN 0.590 nan 8.270 nan 0.000 0.444 21 N N 1.925 120.600 118.700 -0.043 0.000 2.405 21 N HA -0.033 4.706 4.740 -0.001 0.000 0.269 21 N C 0.776 176.213 175.510 -0.122 0.000 1.249 21 N CA -0.194 52.663 53.050 -0.322 0.000 0.974 21 N CB 0.405 38.375 38.487 -0.862 0.000 1.204 21 N HN 0.652 nan 8.380 nan 0.000 0.565 22 Q N -0.819 118.917 119.800 -0.106 0.000 2.439 22 Q HA -0.004 4.335 4.340 -0.001 0.000 0.211 22 Q C 0.142 176.136 176.000 -0.010 0.000 0.978 22 Q CA 1.386 57.170 55.803 -0.031 0.000 0.897 22 Q CB -0.615 28.118 28.738 -0.008 0.000 0.956 22 Q HN 0.585 nan 8.270 nan 0.000 0.483 23 S N -0.395 115.298 115.700 -0.011 0.000 2.556 23 S HA 0.373 4.842 4.470 -0.001 0.000 0.216 23 S C 1.145 175.750 174.600 0.007 0.000 0.970 23 S CA 0.387 58.594 58.200 0.012 0.000 0.912 23 S CB 0.559 63.780 63.200 0.035 0.000 0.790 23 S HN 0.728 nan 8.310 nan 0.000 0.504 24 G N 1.511 110.308 108.800 -0.005 0.000 2.175 24 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.244 24 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.244 24 G C 0.164 175.061 174.900 -0.005 0.000 0.982 24 G CA 0.092 45.189 45.100 -0.004 0.000 0.641 24 G HN 0.469 nan 8.290 nan 0.000 0.527 25 S N 1.002 116.704 115.700 0.002 0.000 2.576 25 S HA 0.596 5.065 4.470 -0.001 0.000 0.276 25 S C 0.627 175.173 174.600 -0.089 0.000 1.339 25 S CA 0.654 58.835 58.200 -0.032 0.000 1.039 25 S CB 1.319 64.564 63.200 0.074 0.000 0.902 25 S HN 1.208 nan 8.310 nan 0.000 0.516 26 T N 0.207 114.634 114.554 -0.212 0.000 2.908 26 T HA 0.773 5.122 4.350 -0.001 0.000 0.290 26 T C -0.515 173.982 174.700 -0.338 0.000 1.034 26 T CA -1.084 60.923 62.100 -0.156 0.000 1.010 26 T CB 1.274 70.089 68.868 -0.088 0.000 1.068 26 T HN 0.689 nan 8.240 nan 0.000 0.481 27 M N 1.178 120.673 119.600 -0.174 0.000 2.501 27 M HA 0.718 5.198 4.480 -0.001 0.000 0.293 27 M C -1.957 174.315 176.300 -0.046 0.000 1.192 27 M CA -1.089 54.097 55.300 -0.190 0.000 0.886 27 M CB 2.090 34.496 32.600 -0.323 0.000 1.710 27 M HN 0.539 nan 8.290 nan 0.000 0.457 28 I N 4.544 125.084 120.570 -0.051 0.000 2.389 28 I HA 0.551 4.720 4.170 -0.001 0.000 0.288 28 I C -0.616 175.484 176.117 -0.029 0.000 0.999 28 I CA -0.873 60.419 61.300 -0.013 0.000 1.129 28 I CB 1.778 39.758 38.000 -0.032 0.000 1.288 28 I HN 0.791 nan 8.210 nan 0.000 0.444 29 I N 3.082 123.661 120.570 0.016 0.000 2.846 29 I HA 0.680 4.849 4.170 -0.001 0.000 0.307 29 I C -1.350 174.768 176.117 0.002 0.000 1.053 29 I CA -0.852 60.420 61.300 -0.047 0.000 1.050 29 I CB 2.178 40.073 38.000 -0.176 0.000 1.239 29 I HN 0.432 nan 8.210 nan 0.000 0.439 30 Q N 3.569 123.355 119.800 -0.023 0.000 2.321 30 Q HA 0.619 4.959 4.340 -0.001 0.000 0.270 30 Q C -1.352 174.641 176.000 -0.012 0.000 1.032 30 Q CA -0.576 55.223 55.803 -0.006 0.000 0.784 30 Q CB 2.830 31.564 28.738 -0.007 0.000 1.264 30 Q HN 0.589 nan 8.270 nan 0.000 0.448 31 V N 2.957 122.869 119.914 -0.003 0.000 2.378 31 V HA 0.358 4.478 4.120 -0.001 0.000 0.288 31 V C -0.404 175.686 176.094 -0.006 0.000 1.016 31 V CA -0.899 61.399 62.300 -0.003 0.000 0.840 31 V CB 1.311 33.132 31.823 -0.002 0.000 0.994 31 V HN 0.838 nan 8.190 nan 0.000 0.431 32 D N 3.410 123.819 120.400 0.014 0.000 2.423 32 D HA 0.159 4.798 4.640 -0.001 0.000 0.255 32 D C 1.350 177.617 176.300 -0.056 0.000 1.174 32 D CA -0.023 53.978 54.000 0.003 0.000 1.008 32 D CB 1.137 41.989 40.800 0.087 0.000 1.101 32 D HN 0.417 nan 8.370 nan 0.000 0.516 33 S N -1.146 114.441 115.700 -0.189 0.000 2.507 33 S HA -0.063 4.406 4.470 -0.001 0.000 0.235 33 S C 1.236 175.582 174.600 -0.424 0.000 0.988 33 S CA 0.205 58.196 58.200 -0.348 0.000 0.944 33 S CB -0.809 62.101 63.200 -0.484 0.000 0.762 33 S HN 0.481 nan 8.310 nan 0.000 0.526 34 F N 1.366 121.333 119.950 0.029 0.000 2.727 34 F HA 0.446 4.974 4.527 0.000 0.000 0.302 34 F C 1.953 177.772 175.800 0.031 0.000 1.097 34 F CA 0.077 58.097 58.000 0.033 0.000 1.330 34 F CB 0.376 39.393 39.000 0.029 0.000 1.084 34 F HN 0.395 nan 8.300 nan 0.000 0.578 35 G N 0.651 109.533 108.800 0.138 0.000 2.176 35 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.232 35 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.232 35 G C 0.085 175.044 174.900 0.099 0.000 0.986 35 G CA -0.097 45.066 45.100 0.105 0.000 0.643 35 G HN 0.403 nan 8.290 nan 0.000 0.522 36 N N -0.049 118.721 118.700 0.117 0.000 2.508 36 N HA 0.474 5.214 4.740 -0.001 0.000 0.264 36 N C 0.044 175.585 175.510 0.051 0.000 1.216 36 N CA 0.214 53.315 53.050 0.085 0.000 0.943 36 N CB 1.066 39.608 38.487 0.093 0.000 1.113 36 N HN 0.265 nan 8.380 nan 0.000 0.447 37 V N 1.774 121.708 119.914 0.033 0.000 2.604 37 V HA 0.614 4.733 4.120 -0.001 0.000 0.305 37 V C -0.497 175.591 176.094 -0.010 0.000 1.043 37 V CA -0.749 61.547 62.300 -0.006 0.000 0.888 37 V CB 1.239 33.042 31.823 -0.033 0.000 0.995 37 V HN 0.890 nan 8.190 nan 0.000 0.429 38 S N 2.260 117.943 115.700 -0.028 0.000 2.564 38 S HA 1.023 5.492 4.470 -0.001 0.000 0.274 38 S C -0.300 174.272 174.600 -0.048 0.000 1.124 38 S CA -0.069 58.116 58.200 -0.025 0.000 0.869 38 S CB 2.363 65.559 63.200 -0.006 0.000 1.105 38 S HN 1.573 nan 8.310 nan 0.000 0.472 39 G N 0.682 109.456 108.800 -0.045 0.000 2.348 39 G HA2 0.538 4.497 3.960 -0.001 0.000 0.296 39 G HA3 0.538 4.497 3.960 -0.001 0.000 0.296 39 G C -2.437 172.449 174.900 -0.023 0.000 1.258 39 G CA -0.658 44.411 45.100 -0.051 0.000 0.868 39 G HN 0.685 nan 8.290 nan 0.000 0.488 40 Q N -0.746 119.047 119.800 -0.012 0.000 2.315 40 Q HA 0.463 4.802 4.340 -0.001 0.000 0.273 40 Q C -2.102 173.951 176.000 0.089 0.000 1.053 40 Q CA -0.602 55.225 55.803 0.041 0.000 0.817 40 Q CB 2.932 31.682 28.738 0.021 0.000 1.326 40 Q HN 0.624 nan 8.270 nan 0.000 0.423 41 Y N 0.985 121.308 120.300 0.038 0.000 2.393 41 Y HA 0.556 5.105 4.550 -0.001 0.000 0.341 41 Y C -0.993 175.049 175.900 0.236 0.000 0.988 41 Y CA -0.724 57.430 58.100 0.089 0.000 1.078 41 Y CB 1.462 39.956 38.460 0.057 0.000 1.203 41 Y HN 0.341 nan 8.280 nan 0.000 0.453 42 V N 6.064 126.000 119.914 0.038 0.000 2.376 42 V HA 0.233 4.353 4.120 -0.001 0.000 0.287 42 V C -0.583 175.605 176.094 0.157 0.000 1.015 42 V CA -1.034 61.382 62.300 0.194 0.000 0.834 42 V CB 1.187 33.057 31.823 0.078 0.000 1.001 42 V HN 0.780 nan 8.190 nan 0.000 0.428 43 N N 4.350 123.312 118.700 0.436 0.000 2.488 43 N HA 0.332 5.071 4.740 -0.001 0.000 0.274 43 N C 0.445 176.048 175.510 0.154 0.000 1.111 43 N CA -0.078 53.190 53.050 0.362 0.000 0.974 43 N CB 0.749 39.400 38.487 0.273 0.000 1.089 43 N HN 0.573 nan 8.380 nan 0.000 0.465 44 R N 1.881 122.438 120.500 0.095 0.000 2.590 44 R HA 0.314 4.654 4.340 -0.001 0.000 0.410 44 R C -0.474 175.838 176.300 0.019 0.000 1.010 44 R CA -0.506 55.620 56.100 0.043 0.000 1.155 44 R CB 0.620 30.938 30.300 0.030 0.000 1.455 44 R HN 0.516 nan 8.270 nan 0.000 0.567 45 A N 1.974 124.799 122.820 0.009 0.000 2.491 45 A HA -0.005 4.315 4.320 -0.001 0.000 0.261 45 A C 0.314 177.876 177.584 -0.036 0.000 1.101 45 A CA 0.076 52.103 52.037 -0.016 0.000 0.772 45 A CB 0.162 19.134 19.000 -0.048 0.000 1.043 45 A HN 0.345 nan 8.150 nan 0.000 0.501 46 Q N 1.911 121.698 119.800 -0.021 0.000 2.269 46 Q HA 0.257 4.596 4.340 -0.001 0.000 0.300 46 Q C 1.235 177.212 176.000 -0.038 0.000 1.070 46 Q CA 1.384 57.173 55.803 -0.022 0.000 0.957 46 Q CB -0.016 28.715 28.738 -0.012 0.000 1.131 46 Q HN 1.812 nan 8.270 nan 0.000 0.377 47 G N 2.686 111.462 108.800 -0.039 0.000 2.184 47 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.264 47 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.264 47 G C 0.138 174.993 174.900 -0.074 0.000 0.975 47 G CA 0.522 45.593 45.100 -0.047 0.000 0.642 47 G HN 0.889 nan 8.290 nan 0.000 0.536 48 T N -1.166 113.328 114.554 -0.099 0.000 2.918 48 T HA 0.705 5.054 4.350 -0.001 0.000 0.283 48 T C 1.084 175.699 174.700 -0.142 0.000 1.001 48 T CA 0.311 62.317 62.100 -0.156 0.000 1.041 48 T CB 2.052 70.781 68.868 -0.231 0.000 1.028 48 T HN 1.364 nan 8.240 nan 0.000 0.511 49 G N -1.105 107.589 108.800 -0.176 0.000 2.616 49 G HA2 0.388 4.348 3.960 -0.001 0.000 0.268 49 G HA3 0.388 4.348 3.960 -0.001 0.000 0.268 49 G C 0.287 175.095 174.900 -0.153 0.000 1.213 49 G CA -0.448 44.575 45.100 -0.129 0.000 0.926 49 G HN 1.407 nan 8.290 nan 0.000 0.523 50 c N -0.621 117.960 118.600 -0.031 0.000 4.300 50 c HA -0.117 4.452 4.570 -0.001 0.000 0.304 50 c C 0.835 174.994 174.090 0.115 0.000 1.367 50 c CA 0.358 56.732 56.329 0.075 0.000 2.032 50 c CB -2.795 39.648 42.510 -0.111 0.000 1.285 50 c HN 0.765 nan 8.230 nan 0.000 0.737 51 Q N 0.213 120.073 119.800 0.099 0.000 2.205 51 Q HA 0.407 4.747 4.340 -0.001 0.000 0.249 51 Q C 0.867 176.965 176.000 0.162 0.000 0.948 51 Q CA -0.571 55.301 55.803 0.116 0.000 0.895 51 Q CB 0.557 29.323 28.738 0.046 0.000 1.249 51 Q HN 0.537 nan 8.270 nan 0.000 0.458 52 N N -0.275 118.516 118.700 0.152 0.000 2.741 52 N HA -0.163 4.576 4.740 -0.001 0.000 0.251 52 N C -1.038 174.541 175.510 0.114 0.000 1.112 52 N CA 1.417 54.533 53.050 0.111 0.000 0.750 52 N CB -1.523 37.005 38.487 0.068 0.000 1.119 52 N HN 0.682 nan 8.380 nan 0.000 0.561 53 S N -1.536 114.271 115.700 0.179 0.000 2.546 53 S HA 0.769 5.238 4.470 -0.001 0.000 0.274 53 S C -3.187 171.460 174.600 0.078 0.000 1.121 53 S CA -1.261 56.985 58.200 0.077 0.000 0.887 53 S CB 3.849 67.050 63.200 0.001 0.000 1.094 53 S HN -0.089 nan 8.310 nan 0.000 0.474 54 P HA 0.402 nan 4.420 nan 0.000 0.285 54 P C -1.642 175.557 177.300 -0.169 0.000 1.259 54 P CA -0.310 62.799 63.100 0.015 0.000 0.794 54 P CB 0.161 31.856 31.700 -0.009 0.000 0.940 55 Y N 2.904 123.278 120.300 0.123 0.000 2.364 55 Y HA 0.390 4.939 4.550 -0.001 0.000 0.340 55 Y C -1.921 173.974 175.900 -0.009 0.000 0.975 55 Y CA -2.481 55.644 58.100 0.043 0.000 1.089 55 Y CB 1.447 39.894 38.460 -0.022 0.000 1.192 55 Y HN 0.282 nan 8.280 nan 0.000 0.454 56 P HA 0.015 nan 4.420 nan 0.000 0.266 56 P C -1.198 176.110 177.300 0.014 0.000 1.195 56 P CA 0.040 63.159 63.100 0.031 0.000 0.768 56 P CB 0.524 32.232 31.700 0.012 0.000 0.838 57 L N 2.354 123.583 121.223 0.010 0.000 2.370 57 L HA 0.891 5.231 4.340 -0.001 0.000 0.266 57 L C -0.886 175.990 176.870 0.010 0.000 1.002 57 L CA -0.429 54.415 54.840 0.008 0.000 0.818 57 L CB 1.510 43.562 42.059 -0.011 0.000 1.325 57 L HN 0.336 nan 8.230 nan 0.000 0.418 58 T N 1.711 116.294 114.554 0.048 0.000 2.900 58 T HA 0.949 5.299 4.350 -0.001 0.000 0.303 58 T C -0.610 174.152 174.700 0.103 0.000 1.142 58 T CA 0.168 62.297 62.100 0.049 0.000 1.007 58 T CB 1.478 70.368 68.868 0.037 0.000 1.156 58 T HN 1.414 nan 8.240 nan 0.000 0.490 59 G N 2.246 111.100 108.800 0.089 0.000 2.488 59 G HA2 0.660 4.619 3.960 -0.001 0.000 0.301 59 G HA3 0.660 4.619 3.960 -0.001 0.000 0.301 59 G C -2.116 172.841 174.900 0.096 0.000 1.339 59 G CA -0.743 44.438 45.100 0.135 0.000 0.803 59 G HN 0.697 nan 8.290 nan 0.000 0.482 60 R N -1.052 119.515 120.500 0.112 0.000 2.698 60 R HA 0.729 5.068 4.340 -0.001 0.000 0.275 60 R C -1.423 174.941 176.300 0.107 0.000 1.001 60 R CA -0.645 55.512 56.100 0.095 0.000 0.896 60 R CB 1.997 32.351 30.300 0.090 0.000 1.218 60 R HN 0.447 nan 8.270 nan 0.000 0.462 61 V N 1.936 121.907 119.914 0.095 0.000 2.769 61 V HA 0.452 4.572 4.120 -0.001 0.000 0.312 61 V C -0.591 175.573 176.094 0.117 0.000 1.061 61 V CA -0.810 61.552 62.300 0.104 0.000 0.931 61 V CB 2.283 34.147 31.823 0.068 0.000 1.010 61 V HN 0.683 nan 8.190 nan 0.000 0.433 62 N N 2.481 121.276 118.700 0.157 0.000 2.558 62 N HA 0.573 5.312 4.740 -0.001 0.000 0.285 62 N C 0.151 175.785 175.510 0.207 0.000 1.112 62 N CA 0.825 53.971 53.050 0.160 0.000 0.857 62 N CB 1.588 40.166 38.487 0.152 0.000 1.376 62 N HN 1.046 nan 8.380 nan 0.000 0.526 63 G N 2.536 111.416 108.800 0.134 0.000 2.561 63 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.289 63 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.289 63 G C 0.788 175.710 174.900 0.036 0.000 1.169 63 G CA 0.912 46.074 45.100 0.102 0.000 0.980 63 G HN 1.058 nan 8.290 nan 0.000 0.550 64 T N -1.257 113.241 114.554 -0.093 0.000 3.107 64 T HA 0.531 4.880 4.350 -0.001 0.000 0.249 64 T C 0.777 175.301 174.700 -0.294 0.000 1.096 64 T CA 0.643 62.603 62.100 -0.233 0.000 1.012 64 T CB -0.122 68.519 68.868 -0.379 0.000 0.977 64 T HN 0.439 nan 8.240 nan 0.000 0.527 65 F N 1.197 121.212 119.950 0.109 0.000 2.379 65 F HA 0.687 5.213 4.527 -0.000 0.000 0.332 65 F C 0.157 176.021 175.800 0.107 0.000 1.096 65 F CA -1.532 56.547 58.000 0.133 0.000 1.105 65 F CB 1.070 40.135 39.000 0.109 0.000 1.189 65 F HN 0.039 nan 8.300 nan 0.000 0.515 66 I N 1.569 122.324 120.570 0.307 0.000 2.752 66 I HA 0.758 4.928 4.170 -0.001 0.000 0.295 66 I C -1.694 174.570 176.117 0.245 0.000 1.219 66 I CA -0.611 60.822 61.300 0.222 0.000 1.030 66 I CB 1.777 39.862 38.000 0.142 0.000 1.259 66 I HN 0.670 nan 8.210 nan 0.000 0.423 67 A N 6.420 129.376 122.820 0.226 0.000 2.422 67 A HA 0.875 5.194 4.320 -0.001 0.000 0.302 67 A C -1.416 176.318 177.584 0.250 0.000 1.041 67 A CA -0.382 51.758 52.037 0.172 0.000 0.708 67 A CB 1.117 20.186 19.000 0.114 0.000 1.257 67 A HN 0.712 nan 8.150 nan 0.000 0.414 68 F N -0.542 119.480 119.950 0.119 0.000 2.662 68 F HA 0.900 5.426 4.527 -0.001 0.000 0.312 68 F C -0.375 175.555 175.800 0.218 0.000 1.113 68 F CA -0.959 57.087 58.000 0.077 0.000 0.951 68 F CB 1.461 40.414 39.000 -0.077 0.000 1.344 68 F HN 0.364 nan 8.300 nan 0.000 0.462 69 S N 0.721 116.619 115.700 0.331 0.000 2.540 69 S HA 0.786 5.255 4.470 -0.001 0.000 0.275 69 S C -1.617 173.066 174.600 0.138 0.000 1.123 69 S CA -0.738 57.584 58.200 0.203 0.000 0.907 69 S CB 2.078 65.330 63.200 0.086 0.000 1.081 69 S HN 0.654 nan 8.310 nan 0.000 0.476 70 V N 1.750 121.670 119.914 0.009 0.000 2.623 70 V HA 0.714 4.833 4.120 -0.001 0.000 0.304 70 V C 0.428 176.189 176.094 -0.554 0.000 1.054 70 V CA -0.613 61.496 62.300 -0.319 0.000 0.882 70 V CB 1.948 33.418 31.823 -0.589 0.000 1.002 70 V HN 0.995 nan 8.190 nan 0.000 0.424 71 G N 2.156 110.708 108.800 -0.413 0.000 2.377 71 G HA2 0.443 4.402 3.960 -0.001 0.000 0.299 71 G HA3 0.443 4.402 3.960 -0.001 0.000 0.299 71 G C -0.634 174.018 174.900 -0.414 0.000 1.150 71 G CA -0.433 44.471 45.100 -0.327 0.000 0.847 71 G HN 0.831 nan 8.290 nan 0.000 0.501 72 W N 1.635 122.911 121.300 -0.040 0.000 2.708 72 W HA 0.314 4.974 4.660 -0.000 0.000 0.440 72 W C 0.595 177.173 176.519 0.099 0.000 0.688 72 W CA -0.692 56.548 57.345 -0.175 0.000 2.213 72 W CB 0.264 29.571 29.460 -0.256 0.000 1.209 72 W HN 0.366 nan 8.180 nan 0.000 0.783 73 N N 1.820 120.767 118.700 0.413 0.000 2.480 73 N HA 0.058 4.798 4.740 -0.001 0.000 0.289 73 N C -0.060 175.642 175.510 0.319 0.000 1.073 73 N CA -0.307 52.982 53.050 0.399 0.000 0.885 73 N CB 0.828 39.438 38.487 0.204 0.000 1.421 73 N HN 0.068 nan 8.380 nan 0.000 0.503 74 N N 1.328 120.134 118.700 0.175 0.000 2.177 74 N HA 0.061 4.801 4.740 -0.001 0.000 0.218 74 N C 0.087 175.560 175.510 -0.061 0.000 1.182 74 N CA 0.531 53.519 53.050 -0.104 0.000 0.882 74 N CB -0.079 38.056 38.487 -0.586 0.000 1.052 74 N HN 0.518 nan 8.380 nan 0.000 0.519 75 S N -2.994 112.715 115.700 0.015 0.000 2.691 75 S HA -0.264 4.206 4.470 -0.001 0.000 0.262 75 S C 0.921 175.527 174.600 0.010 0.000 1.284 75 S CA 1.561 59.771 58.200 0.017 0.000 1.372 75 S CB -2.619 60.583 63.200 0.003 0.000 1.693 75 S HN 0.332 nan 8.310 nan 0.000 0.647 76 T N 1.073 115.621 114.554 -0.010 0.000 2.953 76 T HA 0.344 4.693 4.350 -0.001 0.000 0.247 76 T C 0.468 175.208 174.700 0.066 0.000 1.029 76 T CA 1.031 63.134 62.100 0.006 0.000 1.144 76 T CB 0.040 68.887 68.868 -0.035 0.000 0.870 76 T HN 0.745 nan 8.240 nan 0.000 0.446 77 E N 1.098 121.378 120.200 0.134 0.000 2.304 77 E HA 0.372 4.722 4.350 -0.001 0.000 0.277 77 E C -1.845 174.931 176.600 0.294 0.000 0.898 77 E CA -0.651 55.869 56.400 0.201 0.000 0.764 77 E CB 1.286 31.118 29.700 0.219 0.000 1.216 77 E HN 0.010 nan 8.360 nan 0.000 0.419 78 N N 3.296 122.118 118.700 0.204 0.000 2.446 78 N HA 0.245 4.984 4.740 -0.001 0.000 0.265 78 N C -0.815 174.785 175.510 0.149 0.000 0.975 78 N CA -0.484 52.687 53.050 0.202 0.000 0.928 78 N CB 1.008 39.581 38.487 0.142 0.000 1.160 78 N HN 0.439 nan 8.380 nan 0.000 0.495 79 c N 2.466 121.162 118.600 0.159 0.000 2.974 79 c HA 0.352 4.922 4.570 -0.001 0.000 0.282 79 c C 0.757 174.904 174.090 0.096 0.000 1.292 79 c CA -0.481 55.890 56.329 0.071 0.000 1.710 79 c CB -2.208 40.266 42.510 -0.060 0.000 2.036 79 c HN 0.914 nan 8.230 nan 0.000 0.629 80 N N 1.654 120.436 118.700 0.137 0.000 2.688 80 N HA -0.180 4.560 4.740 -0.001 0.000 0.258 80 N C -0.601 174.996 175.510 0.145 0.000 1.016 80 N CA 0.977 54.101 53.050 0.123 0.000 0.747 80 N CB -0.883 37.657 38.487 0.088 0.000 0.895 80 N HN 0.584 nan 8.380 nan 0.000 0.543 81 S N -1.159 114.665 115.700 0.206 0.000 2.643 81 S HA 0.954 5.423 4.470 -0.001 0.000 0.270 81 S C -1.330 173.465 174.600 0.326 0.000 1.166 81 S CA -0.246 58.112 58.200 0.263 0.000 0.815 81 S CB 1.992 65.328 63.200 0.228 0.000 1.139 81 S HN 0.774 nan 8.310 nan 0.000 0.472 82 A N 0.821 123.807 122.820 0.277 0.000 2.574 82 A HA 0.830 5.149 4.320 -0.001 0.000 0.297 82 A C -1.057 176.573 177.584 0.077 0.000 1.062 82 A CA -0.604 51.491 52.037 0.097 0.000 0.686 82 A CB 1.694 20.701 19.000 0.010 0.000 1.285 82 A HN 0.541 nan 8.150 nan 0.000 0.403 83 T N 0.617 115.122 114.554 -0.081 0.000 2.876 83 T HA 0.729 5.078 4.350 -0.001 0.000 0.289 83 T C 0.008 174.494 174.700 -0.358 0.000 1.014 83 T CA -0.079 61.844 62.100 -0.295 0.000 0.986 83 T CB 1.928 70.447 68.868 -0.582 0.000 1.021 83 T HN 1.352 nan 8.240 nan 0.000 0.458 84 G N 1.485 110.075 108.800 -0.349 0.000 2.544 84 G HA2 0.607 4.567 3.960 -0.001 0.000 0.313 84 G HA3 0.607 4.567 3.960 -0.001 0.000 0.313 84 G C -1.169 173.589 174.900 -0.237 0.000 1.316 84 G CA -0.656 44.344 45.100 -0.168 0.000 0.944 84 G HN 0.572 nan 8.290 nan 0.000 0.489 85 W N 1.298 122.368 121.300 -0.384 0.000 2.606 85 W HA 0.571 5.230 4.660 -0.002 0.000 0.332 85 W C -0.531 175.772 176.519 -0.361 0.000 1.052 85 W CA -0.620 56.471 57.345 -0.424 0.000 1.223 85 W CB 2.856 31.733 29.460 -0.972 0.000 1.383 85 W HN 0.373 nan 8.180 nan 0.000 0.524 86 T N 1.057 115.668 114.554 0.095 0.000 2.916 86 T HA 0.743 5.092 4.350 -0.001 0.000 0.298 86 T C 0.011 174.820 174.700 0.181 0.000 1.031 86 T CA -0.403 61.766 62.100 0.115 0.000 0.993 86 T CB 2.342 71.266 68.868 0.094 0.000 1.045 86 T HN 0.746 nan 8.240 nan 0.000 0.454 87 G N 1.286 110.229 108.800 0.238 0.000 2.393 87 G HA2 0.570 4.530 3.960 -0.001 0.000 0.264 87 G HA3 0.570 4.530 3.960 -0.001 0.000 0.264 87 G C -2.310 172.803 174.900 0.355 0.000 1.221 87 G CA -0.647 44.605 45.100 0.253 0.000 0.912 87 G HN 0.924 nan 8.290 nan 0.000 0.483 88 Y N -1.882 118.507 120.300 0.149 0.000 2.609 88 Y HA 0.844 5.393 4.550 -0.001 0.000 0.336 88 Y C -0.095 175.776 175.900 -0.048 0.000 1.129 88 Y CA -1.328 56.748 58.100 -0.040 0.000 1.040 88 Y CB 1.154 39.475 38.460 -0.232 0.000 1.310 88 Y HN 1.183 nan 8.280 nan 0.000 0.460 89 A N 2.673 125.512 122.820 0.032 0.000 2.331 89 A HA 0.685 5.005 4.320 -0.001 0.000 0.283 89 A C -0.550 177.128 177.584 0.158 0.000 1.142 89 A CA -0.296 51.772 52.037 0.052 0.000 0.812 89 A CB 0.529 19.555 19.000 0.043 0.000 1.074 89 A HN 0.877 nan 8.150 nan 0.000 0.497 90 Q N 0.336 120.247 119.800 0.185 0.000 2.565 90 Q HA 0.733 5.073 4.340 -0.001 0.000 0.294 90 Q C -1.745 174.369 176.000 0.190 0.000 1.005 90 Q CA -1.004 54.916 55.803 0.196 0.000 0.771 90 Q CB 1.650 30.537 28.738 0.249 0.000 1.486 90 Q HN 0.378 nan 8.270 nan 0.000 0.422 91 V N 1.760 121.778 119.914 0.174 0.000 2.483 91 V HA 0.594 4.713 4.120 -0.001 0.000 0.295 91 V C -0.742 175.427 176.094 0.126 0.000 1.035 91 V CA -0.571 61.823 62.300 0.158 0.000 0.896 91 V CB 1.526 33.455 31.823 0.177 0.000 0.986 91 V HN 0.740 nan 8.190 nan 0.000 0.447 92 N N 2.186 120.952 118.700 0.111 0.000 2.406 92 N HA 0.406 5.146 4.740 -0.001 0.000 0.283 92 N C 0.369 175.923 175.510 0.074 0.000 1.074 92 N CA 0.288 53.392 53.050 0.090 0.000 0.916 92 N CB 2.125 40.668 38.487 0.094 0.000 1.639 92 N HN 0.997 nan 8.380 nan 0.000 0.485 93 G N 2.273 111.108 108.800 0.059 0.000 2.305 93 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.287 93 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.287 93 G C 0.506 175.430 174.900 0.040 0.000 1.036 93 G CA 0.840 45.967 45.100 0.046 0.000 0.887 93 G HN 0.967 nan 8.290 nan 0.000 0.505 94 N N -1.892 116.831 118.700 0.038 0.000 2.741 94 N HA -0.232 4.508 4.740 -0.001 0.000 0.251 94 N C -0.059 175.460 175.510 0.015 0.000 1.112 94 N CA 1.525 54.588 53.050 0.021 0.000 0.750 94 N CB -0.712 37.782 38.487 0.011 0.000 1.119 94 N HN 0.808 nan 8.380 nan 0.000 0.561 95 N N -0.742 117.982 118.700 0.041 0.000 2.242 95 N HA 0.356 5.096 4.740 -0.001 0.000 0.292 95 N C -1.263 174.299 175.510 0.086 0.000 1.125 95 N CA -0.089 52.992 53.050 0.051 0.000 0.783 95 N CB 1.563 40.102 38.487 0.087 0.000 1.558 95 N HN -0.036 nan 8.380 nan 0.000 0.472 96 T N 1.526 116.128 114.554 0.079 0.000 2.907 96 T HA 0.387 4.736 4.350 -0.001 0.000 0.298 96 T C -0.297 174.631 174.700 0.379 0.000 1.017 96 T CA -0.278 61.942 62.100 0.200 0.000 1.118 96 T CB 0.352 69.328 68.868 0.180 0.000 0.948 96 T HN 0.562 nan 8.240 nan 0.000 0.531 97 E N 1.551 121.971 120.200 0.367 0.000 2.367 97 E HA 0.619 4.968 4.350 -0.001 0.000 0.273 97 E C -1.448 175.292 176.600 0.232 0.000 0.903 97 E CA -1.045 55.584 56.400 0.382 0.000 0.764 97 E CB 1.577 31.422 29.700 0.241 0.000 1.252 97 E HN 0.457 nan 8.360 nan 0.000 0.446 98 I N 2.011 122.685 120.570 0.172 0.000 2.362 98 I HA 0.276 4.446 4.170 -0.001 0.000 0.289 98 I C -0.777 175.374 176.117 0.056 0.000 0.994 98 I CA -1.284 60.013 61.300 -0.006 0.000 1.158 98 I CB 1.869 39.751 38.000 -0.197 0.000 1.315 98 I HN 0.340 nan 8.210 nan 0.000 0.451 99 V N 5.378 125.165 119.914 -0.211 0.000 2.383 99 V HA 0.485 4.605 4.120 -0.001 0.000 0.275 99 V C 0.347 176.333 176.094 -0.180 0.000 1.036 99 V CA -0.225 61.929 62.300 -0.242 0.000 0.889 99 V CB 1.444 32.954 31.823 -0.522 0.000 0.985 99 V HN 0.890 nan 8.190 nan 0.000 0.459 100 T N 1.359 115.974 114.554 0.102 0.000 2.906 100 T HA 0.670 5.020 4.350 -0.001 0.000 0.295 100 T C -0.448 174.376 174.700 0.207 0.000 1.075 100 T CA -0.688 61.549 62.100 0.228 0.000 1.005 100 T CB 2.010 71.181 68.868 0.506 0.000 1.136 100 T HN 0.418 nan 8.240 nan 0.000 0.498 101 S N 1.830 117.622 115.700 0.153 0.000 2.549 101 S HA 0.790 5.259 4.470 -0.001 0.000 0.297 101 S C -0.849 173.784 174.600 0.055 0.000 1.115 101 S CA -0.986 57.219 58.200 0.009 0.000 1.059 101 S CB 0.602 63.782 63.200 -0.034 0.000 1.046 101 S HN 0.800 nan 8.310 nan 0.000 0.506 102 W N 1.290 122.520 121.300 -0.117 0.000 2.950 102 W HA 0.597 5.256 4.660 -0.002 0.000 0.340 102 W C -1.339 175.029 176.519 -0.252 0.000 1.139 102 W CA -0.842 56.300 57.345 -0.339 0.000 1.188 102 W CB 0.858 29.860 29.460 -0.763 0.000 1.426 102 W HN 0.366 nan 8.180 nan 0.000 0.531 103 N N 2.041 120.807 118.700 0.110 0.000 2.314 103 N HA 0.535 5.274 4.740 -0.001 0.000 0.304 103 N C -1.663 173.954 175.510 0.178 0.000 1.073 103 N CA -0.655 52.474 53.050 0.133 0.000 0.822 103 N CB 2.695 41.196 38.487 0.023 0.000 1.280 103 N HN 0.470 nan 8.380 nan 0.000 0.489 104 L N 1.534 122.914 121.223 0.263 0.000 2.343 104 L HA 0.713 5.052 4.340 -0.001 0.000 0.278 104 L C -0.787 176.234 176.870 0.251 0.000 0.996 104 L CA -0.768 54.172 54.840 0.168 0.000 0.831 104 L CB 1.136 43.253 42.059 0.097 0.000 1.232 104 L HN 0.596 nan 8.230 nan 0.000 0.413 105 A N 5.142 128.077 122.820 0.191 0.000 2.290 105 A HA 0.738 5.058 4.320 -0.001 0.000 0.310 105 A C -1.297 176.432 177.584 0.242 0.000 1.202 105 A CA -0.219 51.918 52.037 0.167 0.000 0.837 105 A CB 0.236 19.276 19.000 0.066 0.000 1.139 105 A HN 0.925 nan 8.150 nan 0.000 0.509 106 Y N -0.700 119.609 120.300 0.014 0.000 2.705 106 Y HA 0.726 5.275 4.550 -0.001 0.000 0.332 106 Y C -0.751 175.152 175.900 0.005 0.000 1.221 106 Y CA -1.508 56.597 58.100 0.008 0.000 1.059 106 Y CB 0.880 39.331 38.460 -0.014 0.000 1.298 106 Y HN 0.481 nan 8.280 nan 0.000 0.459 107 E N 1.185 121.390 120.200 0.008 0.000 2.044 107 E HA 0.530 4.879 4.350 -0.001 0.000 0.282 107 E C 0.033 176.617 176.600 -0.027 0.000 1.031 107 E CA 0.029 56.386 56.400 -0.072 0.000 0.824 107 E CB 0.588 30.297 29.700 0.016 0.000 1.076 107 E HN 0.970 nan 8.360 nan 0.000 0.395 108 G N 2.028 110.692 108.800 -0.226 0.000 2.537 108 G HA2 0.375 4.334 3.960 -0.001 0.000 0.297 108 G HA3 0.375 4.334 3.960 -0.001 0.000 0.297 108 G C 0.953 175.851 174.900 -0.003 0.000 1.310 108 G CA -0.311 44.771 45.100 -0.031 0.000 1.027 108 G HN 0.611 nan 8.290 nan 0.000 0.505 109 G N -0.419 108.399 108.800 0.031 0.000 2.505 109 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.220 109 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.220 109 G C 1.682 176.578 174.900 -0.007 0.000 1.145 109 G CA 1.616 46.726 45.100 0.015 0.000 0.761 109 G HN 0.544 nan 8.290 nan 0.000 0.571 110 S N -0.137 115.548 115.700 -0.024 0.000 2.556 110 S HA 0.491 4.961 4.470 -0.001 0.000 0.216 110 S C 0.817 175.390 174.600 -0.046 0.000 0.970 110 S CA 0.566 58.748 58.200 -0.031 0.000 0.912 110 S CB 0.377 63.558 63.200 -0.030 0.000 0.790 110 S HN 1.166 nan 8.310 nan 0.000 0.504 111 G N 1.769 110.530 108.800 -0.065 0.000 2.331 111 G HA2 0.033 3.993 3.960 -0.001 0.000 0.402 111 G HA3 0.033 3.993 3.960 -0.001 0.000 0.402 111 G C -3.465 171.351 174.900 -0.140 0.000 1.275 111 G CA -1.304 43.749 45.100 -0.078 0.000 1.003 111 G HN 0.008 nan 8.290 nan 0.000 0.500 112 P HA 0.495 nan 4.420 nan 0.000 0.267 112 P C -0.005 177.138 177.300 -0.261 0.000 1.200 112 P CA 0.978 63.960 63.100 -0.197 0.000 0.772 112 P CB 1.240 32.870 31.700 -0.116 0.000 0.855 113 A N 2.639 125.196 122.820 -0.438 0.000 2.594 113 A HA 0.736 5.056 4.320 -0.001 0.000 0.291 113 A C -1.570 175.843 177.584 -0.285 0.000 1.105 113 A CA -0.485 51.318 52.037 -0.390 0.000 0.694 113 A CB 1.168 19.877 19.000 -0.486 0.000 1.291 113 A HN 0.317 nan 8.150 nan 0.000 0.410 114 I N 1.116 121.654 120.570 -0.053 0.000 2.406 114 I HA 0.518 4.687 4.170 -0.001 0.000 0.290 114 I C -0.059 176.176 176.117 0.198 0.000 0.999 114 I CA -0.356 61.001 61.300 0.096 0.000 1.124 114 I CB 1.252 39.275 38.000 0.037 0.000 1.289 114 I HN 0.911 nan 8.210 nan 0.000 0.441 115 E N 5.429 125.816 120.200 0.312 0.000 2.202 115 E HA 0.530 4.880 4.350 -0.001 0.000 0.272 115 E C -1.197 175.456 176.600 0.088 0.000 0.951 115 E CA -0.407 56.122 56.400 0.215 0.000 0.813 115 E CB 1.563 31.404 29.700 0.234 0.000 1.151 115 E HN 0.529 nan 8.360 nan 0.000 0.398 116 Q N 1.404 121.110 119.800 -0.157 0.000 2.387 116 Q HA 0.762 5.102 4.340 -0.001 0.000 0.273 116 Q C -0.582 174.805 176.000 -1.021 0.000 1.089 116 Q CA -1.116 54.391 55.803 -0.492 0.000 0.824 116 Q CB 2.428 30.983 28.738 -0.305 0.000 1.367 116 Q HN 0.725 nan 8.270 nan 0.000 0.443 117 G N 0.572 108.354 108.800 -1.696 0.000 2.554 117 G HA2 0.476 4.436 3.960 -0.001 0.000 0.306 117 G HA3 0.476 4.436 3.960 -0.001 0.000 0.306 117 G C -1.839 172.286 174.900 -1.292 0.000 1.320 117 G CA -0.532 43.571 45.100 -1.663 0.000 0.800 117 G HN 0.411 nan 8.290 nan 0.000 0.481 118 Q N -0.447 118.997 119.800 -0.593 0.000 2.359 118 Q HA 0.581 4.920 4.340 -0.001 0.000 0.274 118 Q C -1.904 174.247 176.000 0.252 0.000 1.074 118 Q CA -0.737 54.984 55.803 -0.136 0.000 0.810 118 Q CB 3.001 31.701 28.738 -0.064 0.000 1.342 118 Q HN 0.402 nan 8.270 nan 0.000 0.427 119 D N 0.651 121.288 120.400 0.395 0.000 2.738 119 D HA 0.485 5.125 4.640 -0.001 0.000 0.237 119 D C -1.180 175.200 176.300 0.134 0.000 1.123 119 D CA -0.321 53.849 54.000 0.284 0.000 0.856 119 D CB 2.360 43.399 40.800 0.398 0.000 1.552 119 D HN 0.301 nan 8.370 nan 0.000 0.480 120 T N 1.654 116.184 114.554 -0.040 0.000 2.812 120 T HA 0.470 4.819 4.350 -0.001 0.000 0.282 120 T C -0.589 174.052 174.700 -0.098 0.000 0.990 120 T CA -0.447 61.663 62.100 0.015 0.000 0.960 120 T CB 0.322 69.219 68.868 0.048 0.000 0.948 120 T HN 0.054 nan 8.240 nan 0.000 0.438 121 F N 2.780 122.823 119.950 0.155 0.000 2.420 121 F HA 0.431 4.958 4.527 -0.001 0.000 0.342 121 F C 0.787 176.785 175.800 0.329 0.000 1.113 121 F CA -0.956 57.172 58.000 0.212 0.000 1.059 121 F CB 1.264 40.353 39.000 0.148 0.000 1.128 121 F HN 0.210 nan 8.300 nan 0.000 0.475 122 Q N 2.810 122.869 119.800 0.432 0.000 2.230 122 Q HA 0.158 4.498 4.340 -0.001 0.000 0.253 122 Q C -0.809 175.360 176.000 0.282 0.000 0.919 122 Q CA -0.859 55.154 55.803 0.350 0.000 0.908 122 Q CB 1.874 30.707 28.738 0.158 0.000 1.245 122 Q HN 0.704 nan 8.270 nan 0.000 0.437 123 Y N 1.478 121.734 120.300 -0.074 0.000 2.610 123 Y HA 0.130 4.679 4.550 -0.001 0.000 0.332 123 Y C -0.556 175.095 175.900 -0.416 0.000 1.201 123 Y CA 0.092 57.747 58.100 -0.741 0.000 1.465 123 Y CB 0.623 38.628 38.460 -0.758 0.000 1.283 123 Y HN 0.297 nan 8.280 nan 0.000 0.563 124 V N 9.084 128.226 119.914 -1.287 0.000 2.378 124 V HA 0.316 4.436 4.120 -0.001 0.000 0.288 124 V C -2.159 173.254 176.094 -1.135 0.000 1.016 124 V CA -2.024 59.754 62.300 -0.869 0.000 0.840 124 V CB 1.227 32.746 31.823 -0.508 0.000 0.994 124 V HN 0.731 nan 8.190 nan 0.000 0.431 125 P HA 0.209 nan 4.420 nan 0.000 0.271 125 P C 0.002 177.142 177.300 -0.268 0.000 1.218 125 P CA -0.084 62.800 63.100 -0.360 0.000 0.780 125 P CB 0.287 31.929 31.700 -0.098 0.000 0.901 126 T N 1.615 116.065 114.554 -0.173 0.000 2.916 126 T HA 0.275 4.624 4.350 -0.001 0.000 0.303 126 T C 0.362 175.006 174.700 -0.093 0.000 1.025 126 T CA -0.076 61.947 62.100 -0.129 0.000 1.142 126 T CB -0.374 68.444 68.868 -0.082 0.000 0.947 126 T HN 0.471 nan 8.240 nan 0.000 0.544 127 T N 1.479 115.981 114.554 -0.087 0.000 2.799 127 T HA 0.426 4.776 4.350 -0.001 0.000 0.286 127 T C -0.355 174.315 174.700 -0.050 0.000 0.973 127 T CA -0.964 61.098 62.100 -0.064 0.000 1.035 127 T CB 1.246 70.077 68.868 -0.062 0.000 0.932 127 T HN 0.433 nan 8.240 nan 0.000 0.469 128 E N 2.875 123.051 120.200 -0.040 0.000 2.158 128 E HA 0.350 4.699 4.350 -0.001 0.000 0.271 128 E C -0.746 175.837 176.600 -0.028 0.000 0.911 128 E CA -0.696 55.684 56.400 -0.033 0.000 0.767 128 E CB 1.270 30.952 29.700 -0.029 0.000 1.120 128 E HN 0.642 nan 8.360 nan 0.000 0.405 129 N N 2.227 120.912 118.700 -0.026 0.000 2.292 129 N HA 0.113 4.853 4.740 -0.001 0.000 0.303 129 N C 0.637 176.135 175.510 -0.019 0.000 1.140 129 N CA -0.501 52.535 53.050 -0.022 0.000 0.788 129 N CB 1.894 40.368 38.487 -0.022 0.000 1.361 129 N HN 0.317 nan 8.380 nan 0.000 0.489 130 K N 0.723 121.113 120.400 -0.016 0.000 2.026 130 K HA -0.067 4.252 4.320 -0.001 0.000 0.208 130 K C 0.449 177.041 176.600 -0.014 0.000 1.048 130 K CA 1.477 57.756 56.287 -0.014 0.000 0.929 130 K CB -0.007 32.486 32.500 -0.013 0.000 0.713 130 K HN 0.659 nan 8.250 nan 0.000 0.439 131 S N -2.512 113.180 115.700 -0.014 0.000 2.672 131 S HA 0.218 4.687 4.470 -0.001 0.000 0.271 131 S C 0.270 174.861 174.600 -0.014 0.000 1.171 131 S CA -0.552 57.640 58.200 -0.013 0.000 0.817 131 S CB 0.389 63.582 63.200 -0.011 0.000 1.150 131 S HN 0.047 nan 8.310 nan 0.000 0.478 132 L N 0.397 121.612 121.223 -0.014 0.000 2.362 132 L HA 0.331 4.670 4.340 -0.001 0.000 0.219 132 L C 1.565 178.427 176.870 -0.013 0.000 1.134 132 L CA 1.495 56.327 54.840 -0.014 0.000 0.807 132 L CB -0.701 41.350 42.059 -0.013 0.000 0.927 132 L HN 0.758 nan 8.230 nan 0.000 0.447 133 L N -1.711 119.505 121.223 -0.012 0.000 2.556 133 L HA 0.168 4.508 4.340 -0.001 0.000 0.226 133 L C 0.651 177.514 176.870 -0.011 0.000 1.089 133 L CA 0.045 54.879 54.840 -0.010 0.000 0.864 133 L CB 0.070 42.124 42.059 -0.009 0.000 1.067 133 L HN 0.027 nan 8.230 nan 0.000 0.477 134 K N 0.294 120.687 120.400 -0.012 0.000 2.535 134 K HA 0.212 4.532 4.320 -0.001 0.000 0.251 134 K C -1.249 175.343 176.600 -0.013 0.000 0.942 134 K CA -0.659 55.621 56.287 -0.012 0.000 0.798 134 K CB 2.209 34.703 32.500 -0.010 0.000 1.267 134 K HN -0.232 nan 8.250 nan 0.000 0.434 135 D N 0.000 120.392 120.400 -0.014 0.000 6.856 135 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 135 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 135 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 135 D HN 0.000 nan 8.370 nan 0.000 0.683