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 3otl_1_B DATA FIRST_RESID 2 DATA SEQUENCE TIRSAEHATL VIERHLKAPI ARVFRAWSAP EAKRQWFACH GEWQALDYGL DATA SEQUENCE DFRPGGTERN YVADTDGLLH AYDAHYIDIV PNARIIYAYE XKLGETRISA DATA SEQUENCE SLTTVAFEAE PGGTKXVFTE QVVFLDGYAD NGARLQGTEI GLDNLELFLE DATA SEQUENCE RE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.702 174.700 0.003 0.000 1.109 2 T CA 0.000 62.101 62.100 0.002 0.000 1.349 2 T CB 0.000 68.869 68.868 0.001 0.000 0.612 3 I N 3.570 124.143 120.570 0.005 0.000 2.452 3 I HA 0.273 4.443 4.170 0.000 0.000 0.287 3 I C 0.624 176.747 176.117 0.009 0.000 1.079 3 I CA -0.476 60.828 61.300 0.006 0.000 1.387 3 I CB 0.368 38.371 38.000 0.006 0.000 1.404 3 I HN 0.243 nan 8.210 nan 0.000 0.522 4 R N 5.155 125.660 120.500 0.008 0.000 2.349 4 R HA 0.580 4.920 4.340 0.000 0.000 0.299 4 R C -0.254 176.054 176.300 0.013 0.000 1.027 4 R CA -0.382 55.724 56.100 0.009 0.000 0.958 4 R CB 1.450 31.753 30.300 0.006 0.000 1.047 4 R HN 0.830 nan 8.270 nan 0.000 0.468 5 S N -0.165 115.545 115.700 0.015 0.000 2.615 5 S HA 0.853 5.323 4.470 0.000 0.000 0.269 5 S C -1.431 173.176 174.600 0.011 0.000 1.161 5 S CA -0.906 57.306 58.200 0.019 0.000 0.817 5 S CB 2.244 65.458 63.200 0.023 0.000 1.131 5 S HN 0.680 nan 8.310 nan 0.000 0.467 6 A N 0.455 123.277 122.820 0.004 0.000 2.488 6 A HA 0.814 5.134 4.320 0.000 0.000 0.298 6 A C -1.086 176.454 177.584 -0.072 0.000 1.044 6 A CA -0.495 51.502 52.037 -0.066 0.000 0.693 6 A CB 1.669 20.602 19.000 -0.112 0.000 1.272 6 A HN 0.952 nan 8.150 nan 0.000 0.402 7 E N 1.893 122.029 120.200 -0.107 0.000 2.218 7 E HA 0.550 4.900 4.350 0.000 0.000 0.263 7 E C -1.377 175.172 176.600 -0.085 0.000 0.879 7 E CA -0.517 55.883 56.400 0.001 0.000 0.762 7 E CB 0.934 30.706 29.700 0.119 0.000 1.166 7 E HN 0.814 nan 8.360 nan 0.000 0.415 8 H N 1.506 120.626 119.070 0.083 0.000 2.502 8 H HA 0.800 5.356 4.556 0.000 0.000 0.338 8 H C -0.571 174.802 175.328 0.075 0.000 1.155 8 H CA -0.164 55.908 56.048 0.041 0.000 1.237 8 H CB 2.043 31.807 29.762 0.004 0.000 1.534 8 H HN 0.586 nan 8.280 nan 0.000 0.523 9 A N 1.187 124.111 122.820 0.173 0.000 2.612 9 A HA 0.618 4.938 4.320 0.000 0.000 0.293 9 A C -1.039 176.605 177.584 0.100 0.000 1.075 9 A CA -0.778 51.349 52.037 0.151 0.000 0.680 9 A CB 1.343 20.473 19.000 0.217 0.000 1.279 9 A HN 0.603 nan 8.150 nan 0.000 0.411 10 T N 1.926 116.533 114.554 0.088 0.000 2.792 10 T HA 0.613 4.963 4.350 0.000 0.000 0.280 10 T C -0.614 174.140 174.700 0.089 0.000 0.990 10 T CA -0.170 61.969 62.100 0.064 0.000 0.960 10 T CB 0.487 69.376 68.868 0.036 0.000 0.939 10 T HN 0.469 nan 8.240 nan 0.000 0.439 11 L N 3.050 124.338 121.223 0.108 0.000 2.329 11 L HA 0.832 5.173 4.340 0.000 0.000 0.279 11 L C -0.710 176.245 176.870 0.142 0.000 1.014 11 L CA -1.200 53.728 54.840 0.146 0.000 0.814 11 L CB 1.788 43.974 42.059 0.212 0.000 1.257 11 L HN 0.298 nan 8.230 nan 0.000 0.424 12 V N 4.064 124.059 119.914 0.135 0.000 2.577 12 V HA 0.520 4.640 4.120 0.000 0.000 0.303 12 V C -0.310 175.871 176.094 0.145 0.000 1.042 12 V CA -0.329 62.049 62.300 0.129 0.000 0.872 12 V CB 2.352 34.219 31.823 0.074 0.000 0.998 12 V HN 0.537 nan 8.190 nan 0.000 0.423 13 I N 3.566 124.247 120.570 0.186 0.000 2.466 13 I HA 0.511 4.681 4.170 0.000 0.000 0.289 13 I C -0.328 175.846 176.117 0.095 0.000 1.026 13 I CA -0.390 60.993 61.300 0.139 0.000 1.078 13 I CB 2.197 40.279 38.000 0.137 0.000 1.249 13 I HN 0.687 nan 8.210 nan 0.000 0.429 14 E N 6.782 127.011 120.200 0.048 0.000 2.171 14 E HA 0.537 4.887 4.350 0.000 0.000 0.271 14 E C -1.170 175.403 176.600 -0.045 0.000 0.916 14 E CA -0.792 55.597 56.400 -0.018 0.000 0.774 14 E CB 1.322 31.019 29.700 -0.005 0.000 1.128 14 E HN 0.413 nan 8.360 nan 0.000 0.403 15 R N 2.533 122.947 120.500 -0.142 0.000 2.744 15 R HA 0.382 4.722 4.340 0.000 0.000 0.279 15 R C -1.001 175.131 176.300 -0.280 0.000 0.977 15 R CA -0.785 55.252 56.100 -0.104 0.000 0.906 15 R CB 1.524 31.806 30.300 -0.029 0.000 1.197 15 R HN 0.642 nan 8.270 nan 0.000 0.463 16 H N 3.260 122.353 119.070 0.038 0.000 2.685 16 H HA 0.357 4.913 4.556 0.000 0.000 0.307 16 H C -0.220 175.133 175.328 0.042 0.000 1.017 16 H CA -0.474 55.599 56.048 0.041 0.000 1.237 16 H CB 1.404 31.186 29.762 0.033 0.000 1.409 16 H HN 0.195 nan 8.280 nan 0.000 0.488 17 L N 3.010 124.303 121.223 0.117 0.000 2.307 17 L HA 0.264 4.604 4.340 0.000 0.000 0.282 17 L C 0.827 177.752 176.870 0.093 0.000 1.051 17 L CA -0.888 54.007 54.840 0.093 0.000 0.804 17 L CB 1.120 43.233 42.059 0.090 0.000 1.197 17 L HN 0.226 nan 8.230 nan 0.000 0.431 18 K N 3.494 123.934 120.400 0.068 0.000 2.502 18 K HA 0.541 4.861 4.320 0.000 0.000 0.244 18 K C -0.578 176.050 176.600 0.047 0.000 1.249 18 K CA -0.043 56.276 56.287 0.054 0.000 1.193 18 K CB 0.235 32.758 32.500 0.037 0.000 1.674 18 K HN 0.686 nan 8.250 nan 0.000 0.302 19 A N 2.018 124.875 122.820 0.062 0.000 2.605 19 A HA 0.543 4.863 4.320 0.000 0.000 0.294 19 A C -2.888 174.740 177.584 0.073 0.000 1.062 19 A CA -1.294 50.778 52.037 0.059 0.000 0.682 19 A CB 1.553 20.591 19.000 0.063 0.000 1.278 19 A HN 0.050 nan 8.150 nan 0.000 0.410 20 P HA 0.126 nan 4.420 nan 0.000 0.271 20 P C 0.951 178.298 177.300 0.078 0.000 1.218 20 P CA -0.302 62.835 63.100 0.062 0.000 0.780 20 P CB 0.727 32.453 31.700 0.044 0.000 0.901 21 I N 2.273 122.889 120.570 0.077 0.000 2.264 21 I HA -0.264 3.906 4.170 0.000 0.000 0.248 21 I C 1.892 178.044 176.117 0.057 0.000 1.111 21 I CA 2.018 63.371 61.300 0.088 0.000 1.382 21 I CB -1.173 36.873 38.000 0.077 0.000 1.060 21 I HN 0.371 nan 8.210 nan 0.000 0.418 22 A N 0.617 123.458 122.820 0.035 0.000 1.969 22 A HA -0.237 4.083 4.320 0.000 0.000 0.218 22 A C 2.482 180.120 177.584 0.089 0.000 1.169 22 A CA 1.619 53.678 52.037 0.037 0.000 0.635 22 A CB -0.618 18.391 19.000 0.015 0.000 0.810 22 A HN 0.484 nan 8.150 nan 0.000 0.445 23 R N -0.544 120.008 120.500 0.086 0.000 2.090 23 R HA -0.030 4.310 4.340 0.000 0.000 0.228 23 R C 1.851 178.235 176.300 0.140 0.000 1.110 23 R CA 1.379 57.541 56.100 0.102 0.000 0.973 23 R CB -0.309 30.038 30.300 0.078 0.000 0.869 23 R HN 0.271 nan 8.270 nan 0.000 0.440 24 V N 0.701 120.704 119.914 0.148 0.000 2.332 24 V HA -0.249 3.871 4.120 0.000 0.000 0.248 24 V C 1.979 178.193 176.094 0.200 0.000 1.055 24 V CA 1.905 64.327 62.300 0.203 0.000 1.038 24 V CB -0.613 31.368 31.823 0.263 0.000 0.651 24 V HN 0.305 nan 8.190 nan 0.000 0.450 25 F N 0.855 120.724 119.950 -0.135 0.000 2.186 25 F HA -0.121 4.406 4.527 0.000 0.000 0.299 25 F C 2.589 178.363 175.800 -0.044 0.000 1.090 25 F CA 1.539 59.356 58.000 -0.303 0.000 1.307 25 F CB -0.204 38.534 39.000 -0.436 0.000 1.019 25 F HN -0.043 nan 8.300 nan 0.000 0.489 26 R N -0.134 120.447 120.500 0.135 0.000 2.152 26 R HA -0.136 4.204 4.340 0.000 0.000 0.232 26 R C 2.298 178.613 176.300 0.024 0.000 1.117 26 R CA 0.966 57.104 56.100 0.063 0.000 0.981 26 R CB -0.720 29.641 30.300 0.102 0.000 0.870 26 R HN 0.347 nan 8.270 nan 0.000 0.451 27 A N -0.288 122.598 122.820 0.110 0.000 2.070 27 A HA -0.146 4.174 4.320 0.000 0.000 0.220 27 A C 1.248 178.854 177.584 0.037 0.000 1.159 27 A CA 0.867 52.956 52.037 0.087 0.000 0.656 27 A CB -0.438 18.601 19.000 0.065 0.000 0.800 27 A HN 0.407 nan 8.150 nan 0.000 0.453 28 W N -0.173 121.025 121.300 -0.171 0.000 2.683 28 W HA 0.039 4.699 4.660 0.000 0.000 0.267 28 W C 2.712 178.756 176.519 -0.791 0.000 1.243 28 W CA 0.985 58.149 57.345 -0.302 0.000 1.380 28 W CB -0.244 29.014 29.460 -0.337 0.000 1.063 28 W HN 0.378 nan 8.180 nan 0.000 0.599 29 S N -0.132 115.099 115.700 -0.781 0.000 2.446 29 S HA 0.329 4.799 4.470 0.000 0.000 0.225 29 S C 1.060 175.275 174.600 -0.642 0.000 1.016 29 S CA 0.236 57.620 58.200 -1.361 0.000 0.943 29 S CB -0.480 62.261 63.200 -0.765 0.000 0.786 29 S HN -0.006 nan 8.310 nan 0.000 0.508 30 A N 2.756 125.386 122.820 -0.318 0.000 2.276 30 A HA 0.668 4.988 4.320 0.000 0.000 0.300 30 A C -1.575 175.936 177.584 -0.122 0.000 1.235 30 A CA -1.819 50.131 52.037 -0.146 0.000 0.867 30 A CB 0.676 19.644 19.000 -0.052 0.000 1.137 30 A HN 0.197 nan 8.150 nan 0.000 0.527 31 P HA -0.209 nan 4.420 nan 0.000 0.215 31 P C 1.448 178.733 177.300 -0.025 0.000 1.153 31 P CA 1.582 64.707 63.100 0.043 0.000 0.853 31 P CB 0.198 31.958 31.700 0.099 0.000 0.788 32 E N 0.323 120.510 120.200 -0.023 0.000 2.077 32 E HA -0.190 4.160 4.350 0.000 0.000 0.193 32 E C 1.898 178.445 176.600 -0.088 0.000 0.989 32 E CA 1.853 58.235 56.400 -0.031 0.000 0.800 32 E CB -1.252 28.460 29.700 0.020 0.000 0.746 32 E HN 0.158 nan 8.360 nan 0.000 0.452 33 A N 1.768 124.530 122.820 -0.096 0.000 1.854 33 A HA -0.123 4.197 4.320 0.000 0.000 0.214 33 A C 2.248 179.516 177.584 -0.527 0.000 1.192 33 A CA 1.851 53.743 52.037 -0.241 0.000 0.611 33 A CB -0.455 18.492 19.000 -0.088 0.000 0.832 33 A HN 0.210 nan 8.150 nan 0.000 0.442 34 K N 0.284 120.396 120.400 -0.478 0.000 2.063 34 K HA -0.156 4.164 4.320 0.000 0.000 0.208 34 K C 2.160 178.189 176.600 -0.951 0.000 1.048 34 K CA 1.895 57.698 56.287 -0.805 0.000 0.928 34 K CB -0.350 31.852 32.500 -0.498 0.000 0.713 34 K HN 0.443 nan 8.250 nan 0.000 0.442 35 R N -0.110 119.914 120.500 -0.793 0.000 2.081 35 R HA -0.199 4.141 4.340 0.000 0.000 0.235 35 R C 2.226 178.162 176.300 -0.605 0.000 1.131 35 R CA 1.867 57.389 56.100 -0.964 0.000 0.960 35 R CB -0.261 29.605 30.300 -0.722 0.000 0.856 35 R HN 0.228 nan 8.270 nan 0.000 0.436 36 Q N 0.341 119.889 119.800 -0.420 0.000 2.050 36 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 36 Q C 1.737 177.664 176.000 -0.121 0.000 0.980 36 Q CA 2.286 57.978 55.803 -0.185 0.000 0.840 36 Q CB -0.369 28.378 28.738 0.015 0.000 0.898 36 Q HN 0.690 nan 8.270 nan 0.000 0.424 37 W N -1.583 119.525 121.300 -0.320 0.000 2.704 37 W HA 0.103 4.763 4.660 0.000 0.000 0.266 37 W C 1.289 177.781 176.519 -0.045 0.000 1.266 37 W CA 0.092 57.326 57.345 -0.184 0.000 1.377 37 W CB -0.656 28.619 29.460 -0.308 0.000 1.082 37 W HN 0.157 nan 8.180 nan 0.000 0.608 38 F N 2.410 121.727 119.950 -1.055 0.000 2.317 38 F HA 0.393 4.920 4.527 0.000 0.000 0.290 38 F C 2.318 177.667 175.800 -0.752 0.000 1.075 38 F CA 2.171 59.495 58.000 -1.127 0.000 1.380 38 F CB -0.592 37.335 39.000 -1.788 0.000 1.093 38 F HN -0.148 nan 8.300 nan 0.000 0.524 39 A N -1.044 121.269 122.820 -0.846 0.000 2.014 39 A HA 0.161 4.481 4.320 0.000 0.000 0.210 39 A C 0.820 178.146 177.584 -0.430 0.000 1.188 39 A CA 0.490 52.056 52.037 -0.785 0.000 0.731 39 A CB -1.117 17.490 19.000 -0.655 0.000 0.858 39 A HN 0.280 nan 8.150 nan 0.000 0.464 40 C N 2.034 121.180 119.300 -0.257 0.000 2.210 40 C HA 0.380 4.840 4.460 0.000 0.000 0.377 40 C C -0.142 174.912 174.990 0.107 0.000 1.037 40 C CA -0.559 58.421 59.018 -0.064 0.000 1.405 40 C CB -2.274 25.439 27.740 -0.045 0.000 1.802 40 C HN 0.416 nan 8.230 nan 0.000 0.495 41 H N 1.929 120.929 119.070 -0.117 0.000 2.788 41 H HA 0.522 5.078 4.556 0.000 0.000 0.254 41 H C 0.822 176.158 175.328 0.013 0.000 1.541 41 H CA 1.415 57.421 56.048 -0.070 0.000 1.295 41 H CB -0.111 29.576 29.762 -0.125 0.000 1.592 41 H HN 1.041 nan 8.280 nan 0.000 0.545 42 G N 1.259 110.114 108.800 0.092 0.000 2.362 42 G HA2 -0.207 3.753 3.960 0.000 0.000 0.517 42 G HA3 -0.207 3.753 3.960 0.000 0.000 0.517 42 G C 0.772 175.738 174.900 0.110 0.000 1.256 42 G CA -0.208 44.957 45.100 0.109 0.000 1.027 42 G HN 0.445 nan 8.290 nan 0.000 0.491 43 E N -0.763 119.493 120.200 0.093 0.000 2.455 43 E HA -0.064 4.286 4.350 0.000 0.000 0.202 43 E C -0.138 176.353 176.600 -0.182 0.000 1.045 43 E CA 0.529 56.889 56.400 -0.067 0.000 0.872 43 E CB -0.014 29.602 29.700 -0.140 0.000 0.792 43 E HN 0.367 nan 8.360 nan 0.000 0.542 44 W N 2.519 123.805 121.300 -0.023 0.000 2.308 44 W HA 0.197 4.857 4.660 0.000 0.000 0.311 44 W C -0.061 176.434 176.519 -0.039 0.000 1.088 44 W CA -0.843 56.485 57.345 -0.029 0.000 1.309 44 W CB 0.656 30.096 29.460 -0.033 0.000 1.229 44 W HN 0.015 nan 8.180 nan 0.000 0.427 45 Q N 2.185 122.049 119.800 0.107 0.000 2.368 45 Q HA 0.649 4.989 4.340 0.000 0.000 0.237 45 Q C 0.218 176.250 176.000 0.053 0.000 0.987 45 Q CA -0.805 55.025 55.803 0.045 0.000 0.896 45 Q CB 1.042 29.781 28.738 0.002 0.000 1.241 45 Q HN 0.502 nan 8.270 nan 0.000 0.485 46 A N 2.512 125.322 122.820 -0.015 0.000 2.522 46 A HA 0.126 4.446 4.320 0.000 0.000 0.256 46 A C 0.300 177.904 177.584 0.034 0.000 1.086 46 A CA -0.477 51.547 52.037 -0.021 0.000 0.763 46 A CB 0.003 18.942 19.000 -0.101 0.000 1.024 46 A HN 0.726 nan 8.150 nan 0.000 0.502 47 L N 1.290 122.550 121.223 0.062 0.000 2.477 47 L HA 0.205 4.545 4.340 0.000 0.000 0.220 47 L C 0.369 177.283 176.870 0.073 0.000 1.106 47 L CA 1.259 56.141 54.840 0.071 0.000 0.851 47 L CB -0.231 41.879 42.059 0.085 0.000 0.994 47 L HN 0.763 nan 8.230 nan 0.000 0.462 48 D N -1.089 119.366 120.400 0.092 0.000 2.337 48 D HA 0.133 4.773 4.640 0.000 0.000 0.238 48 D C -1.674 174.689 176.300 0.105 0.000 1.331 48 D CA -0.284 53.760 54.000 0.074 0.000 0.967 48 D CB 0.473 41.315 40.800 0.071 0.000 1.382 48 D HN -0.076 nan 8.370 nan 0.000 0.549 49 Y N 1.584 121.864 120.300 -0.034 0.000 2.477 49 Y HA 0.705 5.255 4.550 0.000 0.000 0.347 49 Y C -0.576 175.307 175.900 -0.029 0.000 0.981 49 Y CA -0.420 57.663 58.100 -0.029 0.000 1.033 49 Y CB 2.195 40.628 38.460 -0.046 0.000 1.245 49 Y HN 0.319 nan 8.280 nan 0.000 0.455 50 G N 4.458 112.722 108.800 -0.894 0.000 2.706 50 G HA2 0.583 4.543 3.960 0.000 0.000 0.297 50 G HA3 0.583 4.543 3.960 0.000 0.000 0.297 50 G C -2.837 171.651 174.900 -0.687 0.000 1.403 50 G CA -0.783 43.960 45.100 -0.595 0.000 0.954 50 G HN 0.705 nan 8.290 nan 0.000 0.500 51 L N 1.090 122.119 121.223 -0.322 0.000 2.505 51 L HA 0.740 5.080 4.340 0.000 0.000 0.266 51 L C -1.895 174.984 176.870 0.015 0.000 0.954 51 L CA -0.713 54.065 54.840 -0.102 0.000 0.852 51 L CB 2.528 44.600 42.059 0.022 0.000 1.282 51 L HN 0.500 nan 8.230 nan 0.000 0.403 52 D N 4.053 124.500 120.400 0.078 0.000 2.408 52 D HA 0.204 4.844 4.640 0.000 0.000 0.261 52 D C -1.532 174.818 176.300 0.084 0.000 1.190 52 D CA -0.097 53.946 54.000 0.071 0.000 0.910 52 D CB 0.389 41.210 40.800 0.036 0.000 1.097 52 D HN 0.311 nan 8.370 nan 0.000 0.522 53 F N 5.914 125.795 119.950 -0.115 0.000 2.406 53 F HA 0.374 4.901 4.527 0.000 0.000 0.358 53 F C 0.043 175.692 175.800 -0.252 0.000 1.161 53 F CA -0.238 57.573 58.000 -0.316 0.000 1.185 53 F CB -0.110 38.736 39.000 -0.257 0.000 1.421 53 F HN 0.363 nan 8.300 nan 0.000 0.576 54 R N 4.189 124.344 120.500 -0.575 0.000 2.709 54 R HA 0.474 4.814 4.340 0.000 0.000 0.270 54 R C -3.423 172.689 176.300 -0.315 0.000 1.038 54 R CA -2.153 53.715 56.100 -0.385 0.000 0.872 54 R CB 0.536 30.746 30.300 -0.150 0.000 1.259 54 R HN 0.112 nan 8.270 nan 0.000 0.473 55 P HA 0.093 nan 4.420 nan 0.000 0.268 55 P C 0.544 177.791 177.300 -0.089 0.000 1.204 55 P CA 1.614 64.650 63.100 -0.108 0.000 0.768 55 P CB 0.784 32.446 31.700 -0.062 0.000 0.842 56 G N 1.679 110.405 108.800 -0.123 0.000 2.179 56 G HA2 -0.164 3.796 3.960 0.000 0.000 0.260 56 G HA3 -0.164 3.796 3.960 0.000 0.000 0.260 56 G C 0.613 175.392 174.900 -0.202 0.000 0.977 56 G CA -0.072 44.951 45.100 -0.129 0.000 0.641 56 G HN 0.876 nan 8.290 nan 0.000 0.533 57 G N -0.957 107.735 108.800 -0.180 0.000 2.531 57 G HA2 0.867 4.827 3.960 0.000 0.000 0.281 57 G HA3 0.867 4.827 3.960 0.000 0.000 0.281 57 G C 0.175 175.058 174.900 -0.027 0.000 1.382 57 G CA 0.904 45.974 45.100 -0.050 0.000 1.045 57 G HN 1.542 nan 8.290 nan 0.000 0.533 58 T N -3.319 111.302 114.554 0.112 0.000 2.792 58 T HA 0.688 5.038 4.350 0.000 0.000 0.303 58 T C -1.219 173.521 174.700 0.065 0.000 1.310 58 T CA -0.806 61.308 62.100 0.024 0.000 1.007 58 T CB 2.501 71.377 68.868 0.013 0.000 1.335 58 T HN 0.643 nan 8.240 nan 0.000 0.504 59 E N -0.125 120.037 120.200 -0.064 0.000 2.366 59 E HA 0.584 4.934 4.350 0.000 0.000 0.278 59 E C -1.473 175.100 176.600 -0.046 0.000 0.923 59 E CA -0.923 55.450 56.400 -0.046 0.000 0.761 59 E CB 2.295 32.014 29.700 0.032 0.000 1.231 59 E HN 0.759 nan 8.360 nan 0.000 0.443 60 R N 3.201 123.645 120.500 -0.092 0.000 2.604 60 R HA 0.397 4.737 4.340 0.000 0.000 0.281 60 R C -1.808 174.561 176.300 0.115 0.000 1.020 60 R CA -0.575 55.532 56.100 0.012 0.000 0.899 60 R CB 1.583 31.762 30.300 -0.202 0.000 1.205 60 R HN 0.615 nan 8.270 nan 0.000 0.450 61 N N 4.133 123.094 118.700 0.435 0.000 2.571 61 N HA 0.193 4.933 4.740 0.000 0.000 0.286 61 N C -1.922 173.891 175.510 0.504 0.000 1.138 61 N CA -0.358 52.917 53.050 0.375 0.000 0.859 61 N CB 1.015 39.652 38.487 0.249 0.000 1.414 61 N HN 0.413 nan 8.380 nan 0.000 0.529 62 Y N 1.824 122.177 120.300 0.089 0.000 2.331 62 Y HA 0.464 5.014 4.550 0.000 0.000 0.338 62 Y C 0.029 175.952 175.900 0.038 0.000 0.992 62 Y CA -0.866 57.276 58.100 0.071 0.000 1.121 62 Y CB 1.635 40.130 38.460 0.058 0.000 1.184 62 Y HN 0.103 nan 8.280 nan 0.000 0.469 63 V N 2.781 122.776 119.914 0.134 0.000 2.638 63 V HA 0.729 4.849 4.120 0.000 0.000 0.306 63 V C -0.262 175.855 176.094 0.038 0.000 1.052 63 V CA -1.365 60.959 62.300 0.041 0.000 0.885 63 V CB 1.697 33.477 31.823 -0.072 0.000 0.999 63 V HN 0.844 nan 8.190 nan 0.000 0.424 64 A N 3.339 126.170 122.820 0.017 0.000 2.276 64 A HA 0.653 4.973 4.320 0.000 0.000 0.300 64 A C 0.079 177.610 177.584 -0.089 0.000 1.235 64 A CA -0.490 51.550 52.037 0.006 0.000 0.867 64 A CB 0.129 19.136 19.000 0.010 0.000 1.137 64 A HN 0.980 nan 8.150 nan 0.000 0.527 65 D N 1.782 122.140 120.400 -0.070 0.000 2.414 65 D HA 0.147 4.787 4.640 0.000 0.000 0.251 65 D C 1.067 177.240 176.300 -0.212 0.000 1.252 65 D CA 0.296 54.176 54.000 -0.200 0.000 0.999 65 D CB -0.336 40.368 40.800 -0.159 0.000 1.093 65 D HN 0.264 nan 8.370 nan 0.000 0.515 66 T N -0.698 113.694 114.554 -0.270 0.000 2.760 66 T HA -0.150 4.200 4.350 0.000 0.000 0.269 66 T C 0.612 175.236 174.700 -0.127 0.000 1.047 66 T CA 1.670 63.619 62.100 -0.253 0.000 1.139 66 T CB -0.313 68.428 68.868 -0.212 0.000 0.855 66 T HN 0.470 nan 8.240 nan 0.000 0.471 67 D N -0.091 120.264 120.400 -0.075 0.000 2.339 67 D HA 0.259 4.899 4.640 0.000 0.000 0.217 67 D C 1.612 177.901 176.300 -0.019 0.000 1.050 67 D CA 0.647 54.627 54.000 -0.033 0.000 0.856 67 D CB 0.146 40.938 40.800 -0.013 0.000 0.922 67 D HN 0.513 nan 8.370 nan 0.000 0.518 68 G N 1.188 109.972 108.800 -0.026 0.000 2.176 68 G HA2 -0.274 3.686 3.960 0.000 0.000 0.253 68 G HA3 -0.274 3.686 3.960 0.000 0.000 0.253 68 G C 0.114 175.019 174.900 0.009 0.000 0.979 68 G CA 0.025 45.120 45.100 -0.008 0.000 0.641 68 G HN 0.330 nan 8.290 nan 0.000 0.530 69 L N 1.293 122.532 121.223 0.028 0.000 2.360 69 L HA 0.719 5.059 4.340 0.000 0.000 0.276 69 L C 0.562 177.476 176.870 0.074 0.000 1.121 69 L CA -0.942 53.913 54.840 0.026 0.000 0.845 69 L CB 0.919 42.989 42.059 0.019 0.000 1.143 69 L HN 0.292 nan 8.230 nan 0.000 0.452 70 L N 5.862 127.081 121.223 -0.007 0.000 2.418 70 L HA 0.249 4.589 4.340 0.000 0.000 0.274 70 L C -0.821 175.997 176.870 -0.087 0.000 1.135 70 L CA 0.459 55.291 54.840 -0.014 0.000 0.870 70 L CB -0.011 42.003 42.059 -0.076 0.000 1.154 70 L HN 0.591 nan 8.230 nan 0.000 0.462 71 H N 4.831 123.832 119.070 -0.114 0.000 2.623 71 H HA 0.637 5.193 4.556 0.000 0.000 0.299 71 H C -0.209 175.020 175.328 -0.166 0.000 1.052 71 H CA -0.082 55.901 56.048 -0.108 0.000 1.231 71 H CB 1.133 30.855 29.762 -0.066 0.000 1.389 71 H HN 0.741 nan 8.280 nan 0.000 0.469 72 A N 4.243 126.940 122.820 -0.206 0.000 2.273 72 A HA 0.330 4.650 4.320 0.000 0.000 0.320 72 A C -1.220 176.329 177.584 -0.058 0.000 1.358 72 A CA -0.659 51.059 52.037 -0.531 0.000 0.910 72 A CB -0.243 18.157 19.000 -1.000 0.000 1.159 72 A HN 0.703 nan 8.150 nan 0.000 0.526 73 Y N 2.475 122.825 120.300 0.083 0.000 2.330 73 Y HA 0.546 5.096 4.550 0.000 0.000 0.336 73 Y C -0.904 175.180 175.900 0.307 0.000 1.036 73 Y CA -0.656 57.574 58.100 0.217 0.000 1.125 73 Y CB 1.180 39.759 38.460 0.198 0.000 1.194 73 Y HN 0.608 nan 8.280 nan 0.000 0.469 74 D N 4.968 125.249 120.400 -0.198 0.000 2.896 74 D HA 0.597 5.237 4.640 0.000 0.000 0.241 74 D C -1.406 174.668 176.300 -0.377 0.000 1.188 74 D CA -0.355 53.530 54.000 -0.191 0.000 0.879 74 D CB 2.063 42.876 40.800 0.021 0.000 1.553 74 D HN 0.726 nan 8.370 nan 0.000 0.515 75 A N 1.950 124.553 122.820 -0.362 0.000 2.413 75 A HA 0.554 4.874 4.320 0.000 0.000 0.307 75 A C -1.288 176.197 177.584 -0.166 0.000 1.087 75 A CA -0.627 51.253 52.037 -0.261 0.000 0.750 75 A CB 1.980 20.705 19.000 -0.458 0.000 1.296 75 A HN 0.629 nan 8.150 nan 0.000 0.423 76 H N 1.259 120.221 119.070 -0.181 0.000 2.658 76 H HA 0.423 4.979 4.556 0.000 0.000 0.337 76 H C -1.653 173.607 175.328 -0.114 0.000 1.009 76 H CA -0.199 55.773 56.048 -0.126 0.000 1.231 76 H CB 0.796 30.533 29.762 -0.042 0.000 1.508 76 H HN 0.640 nan 8.280 nan 0.000 0.517 77 Y N 5.027 125.144 120.300 -0.305 0.000 2.359 77 Y HA 0.054 4.604 4.550 0.000 0.000 0.330 77 Y C 1.288 177.086 175.900 -0.170 0.000 1.143 77 Y CA 0.056 58.060 58.100 -0.159 0.000 1.318 77 Y CB 0.978 39.293 38.460 -0.241 0.000 1.234 77 Y HN 0.583 nan 8.280 nan 0.000 0.522 78 I N 0.279 120.939 120.570 0.150 0.000 3.565 78 I HA 0.107 4.277 4.170 0.000 0.000 0.287 78 I C -0.322 175.836 176.117 0.068 0.000 1.193 78 I CA 0.398 61.764 61.300 0.109 0.000 1.402 78 I CB 0.639 38.709 38.000 0.116 0.000 1.284 78 I HN 0.504 nan 8.210 nan 0.000 0.454 79 D N 0.620 121.068 120.400 0.081 0.000 2.936 79 D HA 0.560 5.200 4.640 0.000 0.000 0.238 79 D C -1.133 175.195 176.300 0.048 0.000 1.248 79 D CA -0.229 53.799 54.000 0.046 0.000 0.903 79 D CB 1.842 42.669 40.800 0.045 0.000 1.544 79 D HN -0.026 nan 8.370 nan 0.000 0.543 80 I N 3.755 124.325 120.570 0.000 0.000 2.497 80 I HA 0.295 4.465 4.170 0.000 0.000 0.284 80 I C -0.938 175.206 176.117 0.044 0.000 1.060 80 I CA -0.978 60.331 61.300 0.017 0.000 1.071 80 I CB 2.066 39.944 38.000 -0.202 0.000 1.216 80 I HN 0.138 nan 8.210 nan 0.000 0.442 81 V N 7.747 127.710 119.914 0.081 0.000 2.328 81 V HA 0.330 4.450 4.120 0.000 0.000 0.278 81 V C -2.216 173.786 176.094 -0.152 0.000 1.021 81 V CA -2.009 60.285 62.300 -0.011 0.000 0.838 81 V CB 1.358 33.177 31.823 -0.007 0.000 0.999 81 V HN 0.505 nan 8.190 nan 0.000 0.447 82 P HA 0.060 nan 4.420 nan 0.000 0.261 82 P C 0.407 177.177 177.300 -0.883 0.000 1.173 82 P CA 0.603 63.364 63.100 -0.565 0.000 0.760 82 P CB 0.126 31.678 31.700 -0.246 0.000 0.783 83 N N 1.289 118.839 118.700 -1.917 0.000 2.741 83 N HA -0.247 4.493 4.740 0.000 0.000 0.251 83 N C 0.511 175.723 175.510 -0.496 0.000 1.112 83 N CA 1.596 53.980 53.050 -1.110 0.000 0.750 83 N CB -1.550 36.648 38.487 -0.482 0.000 1.119 83 N HN 0.557 nan 8.380 nan 0.000 0.561 84 A N -1.032 121.577 122.820 -0.351 0.000 1.827 84 A HA 0.338 4.658 4.320 0.000 0.000 0.196 84 A C 0.594 178.371 177.584 0.321 0.000 1.833 84 A CA 0.651 52.726 52.037 0.063 0.000 1.363 84 A CB 1.061 20.050 19.000 -0.018 0.000 1.439 84 A HN 0.173 nan 8.150 nan 0.000 0.391 85 R N -0.552 120.152 120.500 0.339 0.000 2.629 85 R HA 0.675 5.015 4.340 0.000 0.000 0.266 85 R C -2.383 174.155 176.300 0.396 0.000 1.051 85 R CA -0.470 55.836 56.100 0.344 0.000 0.895 85 R CB 1.267 31.653 30.300 0.143 0.000 1.246 85 R HN 0.255 nan 8.270 nan 0.000 0.459 86 I N 5.103 125.863 120.570 0.317 0.000 2.534 86 I HA 0.431 4.601 4.170 0.000 0.000 0.288 86 I C -0.710 175.529 176.117 0.203 0.000 1.077 86 I CA -0.690 60.789 61.300 0.299 0.000 1.051 86 I CB 2.204 40.423 38.000 0.365 0.000 1.234 86 I HN 0.438 nan 8.210 nan 0.000 0.425 87 I N 6.983 127.678 120.570 0.209 0.000 2.436 87 I HA 0.436 4.606 4.170 0.000 0.000 0.289 87 I C -1.253 175.002 176.117 0.230 0.000 1.010 87 I CA -0.776 60.581 61.300 0.095 0.000 1.098 87 I CB 1.724 39.740 38.000 0.026 0.000 1.266 87 I HN 0.472 nan 8.210 nan 0.000 0.434 88 Y N 4.284 124.618 120.300 0.056 0.000 2.534 88 Y HA 0.883 5.433 4.550 0.000 0.000 0.345 88 Y C -0.735 175.185 175.900 0.032 0.000 1.031 88 Y CA -1.380 56.714 58.100 -0.010 0.000 1.022 88 Y CB 1.065 39.385 38.460 -0.234 0.000 1.292 88 Y HN 0.527 nan 8.280 nan 0.000 0.459 89 A N 2.737 125.655 122.820 0.162 0.000 2.303 89 A HA 0.778 5.098 4.320 0.000 0.000 0.317 89 A C -1.435 176.284 177.584 0.226 0.000 1.149 89 A CA -0.526 51.570 52.037 0.097 0.000 0.822 89 A CB 0.248 19.271 19.000 0.039 0.000 1.131 89 A HN 1.138 nan 8.150 nan 0.000 0.493 90 Y N -0.472 119.831 120.300 0.004 0.000 2.655 90 Y HA 0.745 5.295 4.550 0.000 0.000 0.336 90 Y C -0.526 175.325 175.900 -0.081 0.000 1.154 90 Y CA -0.866 57.195 58.100 -0.064 0.000 1.055 90 Y CB 1.075 39.496 38.460 -0.065 0.000 1.295 90 Y HN 0.839 nan 8.280 nan 0.000 0.465 94 L N 2.477 123.563 121.223 -0.228 0.000 2.276 94 L HA 0.461 4.801 4.340 0.000 0.000 0.286 94 L C 1.010 177.764 176.870 -0.192 0.000 1.024 94 L CA -0.008 54.659 54.840 -0.289 0.000 0.826 94 L CB 0.898 42.785 42.059 -0.287 0.000 1.211 94 L HN 1.058 nan 8.230 nan 0.000 0.422 95 G N 3.266 111.958 108.800 -0.179 0.000 2.561 95 G HA2 -0.315 3.645 3.960 0.000 0.000 0.289 95 G HA3 -0.315 3.645 3.960 0.000 0.000 0.289 95 G C 0.464 175.298 174.900 -0.110 0.000 1.169 95 G CA 0.393 45.423 45.100 -0.116 0.000 0.980 95 G HN 0.698 nan 8.290 nan 0.000 0.550 96 E N 0.699 120.853 120.200 -0.077 0.000 2.463 96 E HA 0.241 4.591 4.350 0.000 0.000 0.193 96 E C 0.111 176.672 176.600 -0.065 0.000 1.041 96 E CA 0.423 56.785 56.400 -0.064 0.000 0.879 96 E CB 0.398 30.074 29.700 -0.039 0.000 0.997 96 E HN 0.329 nan 8.360 nan 0.000 0.478 97 T N 1.556 116.063 114.554 -0.078 0.000 2.733 97 T HA 0.192 4.542 4.350 0.000 0.000 0.294 97 T C -0.023 174.619 174.700 -0.096 0.000 0.956 97 T CA -0.515 61.542 62.100 -0.071 0.000 0.987 97 T CB 1.134 69.968 68.868 -0.058 0.000 0.920 97 T HN 0.048 nan 8.240 nan 0.000 0.470 98 R N 3.533 123.982 120.500 -0.085 0.000 2.421 98 R HA 0.178 4.518 4.340 0.000 0.000 0.305 98 R C 1.239 177.467 176.300 -0.120 0.000 1.039 98 R CA -0.032 56.007 56.100 -0.102 0.000 1.003 98 R CB 0.059 30.309 30.300 -0.083 0.000 0.959 98 R HN 0.808 nan 8.270 nan 0.000 0.427 99 I N 0.077 120.535 120.570 -0.188 0.000 3.708 99 I HA 0.221 4.391 4.170 0.000 0.000 0.302 99 I C -0.094 175.918 176.117 -0.175 0.000 1.255 99 I CA -0.279 60.860 61.300 -0.268 0.000 1.362 99 I CB 0.475 38.045 38.000 -0.716 0.000 1.100 99 I HN 0.469 nan 8.210 nan 0.000 0.434 100 S N 0.558 116.146 115.700 -0.187 0.000 2.565 100 S HA 0.859 5.329 4.470 0.000 0.000 0.269 100 S C -0.892 173.536 174.600 -0.286 0.000 1.153 100 S CA -0.250 57.797 58.200 -0.255 0.000 0.835 100 S CB 1.884 64.890 63.200 -0.323 0.000 1.122 100 S HN 0.507 nan 8.310 nan 0.000 0.462 101 A N 0.908 123.516 122.820 -0.352 0.000 2.475 101 A HA 0.964 5.284 4.320 0.000 0.000 0.301 101 A C -0.524 176.802 177.584 -0.430 0.000 1.059 101 A CA -0.734 51.095 52.037 -0.347 0.000 0.710 101 A CB 1.802 20.669 19.000 -0.221 0.000 1.288 101 A HN 1.209 nan 8.150 nan 0.000 0.408 102 S N -0.244 115.167 115.700 -0.483 0.000 2.556 102 S HA 0.636 5.106 4.470 0.000 0.000 0.271 102 S C -1.630 172.814 174.600 -0.260 0.000 1.135 102 S CA -0.467 57.477 58.200 -0.427 0.000 0.858 102 S CB 1.603 64.420 63.200 -0.639 0.000 1.114 102 S HN 1.046 nan 8.310 nan 0.000 0.468 103 L N 2.279 123.390 121.223 -0.188 0.000 2.305 103 L HA 0.680 5.020 4.340 0.000 0.000 0.284 103 L C -0.682 176.048 176.870 -0.233 0.000 1.013 103 L CA 0.378 55.119 54.840 -0.166 0.000 0.819 103 L CB 1.251 43.236 42.059 -0.122 0.000 1.227 103 L HN 0.684 nan 8.230 nan 0.000 0.417 104 T N 3.113 117.432 114.554 -0.391 0.000 2.797 104 T HA 0.556 4.906 4.350 0.000 0.000 0.279 104 T C -0.431 173.925 174.700 -0.574 0.000 0.991 104 T CA -0.364 61.376 62.100 -0.599 0.000 0.979 104 T CB 1.187 69.501 68.868 -0.923 0.000 0.943 104 T HN 0.617 nan 8.240 nan 0.000 0.444 105 T N 2.905 117.162 114.554 -0.494 0.000 2.792 105 T HA 0.531 4.882 4.350 0.000 0.000 0.280 105 T C -0.381 174.073 174.700 -0.410 0.000 0.990 105 T CA -0.550 61.347 62.100 -0.339 0.000 0.960 105 T CB 0.993 69.728 68.868 -0.221 0.000 0.939 105 T HN 0.341 nan 8.240 nan 0.000 0.439 106 V N 2.703 122.431 119.914 -0.310 0.000 2.378 106 V HA 0.773 4.893 4.120 0.000 0.000 0.288 106 V C 0.073 175.922 176.094 -0.407 0.000 1.016 106 V CA -0.947 61.105 62.300 -0.415 0.000 0.840 106 V CB 1.110 32.613 31.823 -0.533 0.000 0.994 106 V HN 1.063 nan 8.190 nan 0.000 0.431 107 A N 5.173 127.726 122.820 -0.445 0.000 2.330 107 A HA 0.965 5.285 4.320 0.000 0.000 0.327 107 A C -1.147 176.186 177.584 -0.418 0.000 1.155 107 A CA -0.344 51.535 52.037 -0.262 0.000 0.803 107 A CB 0.830 19.759 19.000 -0.120 0.000 1.208 107 A HN 0.617 nan 8.150 nan 0.000 0.477 108 F N 0.599 120.558 119.950 0.014 0.000 2.551 108 F HA 0.612 5.139 4.527 0.000 0.000 0.316 108 F C 0.310 176.121 175.800 0.018 0.000 1.089 108 F CA -0.293 57.725 58.000 0.031 0.000 0.915 108 F CB 2.389 41.445 39.000 0.093 0.000 1.186 108 F HN 0.735 nan 8.300 nan 0.000 0.456 109 E N 1.148 121.465 120.200 0.195 0.000 2.335 109 E HA 0.734 5.084 4.350 0.000 0.000 0.280 109 E C -1.659 175.008 176.600 0.112 0.000 0.918 109 E CA -1.366 55.108 56.400 0.123 0.000 0.765 109 E CB 1.848 31.594 29.700 0.077 0.000 1.218 109 E HN 0.730 nan 8.360 nan 0.000 0.425 110 A N 3.036 125.908 122.820 0.087 0.000 2.511 110 A HA 0.299 4.619 4.320 0.000 0.000 0.242 110 A C 0.076 177.704 177.584 0.075 0.000 1.069 110 A CA 0.456 52.539 52.037 0.076 0.000 0.763 110 A CB 0.095 19.127 19.000 0.052 0.000 1.001 110 A HN 0.745 nan 8.150 nan 0.000 0.498 111 E N 1.811 122.061 120.200 0.083 0.000 2.429 111 E HA 0.613 4.963 4.350 0.000 0.000 0.276 111 E C -3.041 173.598 176.600 0.064 0.000 0.953 111 E CA -2.458 53.989 56.400 0.079 0.000 0.787 111 E CB 0.840 30.608 29.700 0.114 0.000 1.307 111 E HN 0.290 nan 8.360 nan 0.000 0.458 112 P HA 0.053 nan 4.420 nan 0.000 0.261 112 P C 0.594 177.918 177.300 0.040 0.000 1.183 112 P CA 1.871 64.992 63.100 0.035 0.000 0.761 112 P CB 0.458 32.172 31.700 0.023 0.000 0.785 113 G N 1.789 110.611 108.800 0.037 0.000 2.268 113 G HA2 -0.060 3.900 3.960 0.000 0.000 0.240 113 G HA3 -0.060 3.900 3.960 0.000 0.000 0.240 113 G C 0.495 175.426 174.900 0.052 0.000 1.010 113 G CA 0.305 45.427 45.100 0.038 0.000 0.618 113 G HN 0.994 nan 8.290 nan 0.000 0.516 114 G N -2.062 106.779 108.800 0.068 0.000 2.609 114 G HA2 0.563 4.523 3.960 0.000 0.000 0.082 114 G HA3 0.563 4.523 3.960 0.000 0.000 0.082 114 G C -0.876 174.085 174.900 0.102 0.000 1.075 114 G CA 0.901 46.050 45.100 0.082 0.000 1.172 114 G HN 1.108 nan 8.290 nan 0.000 0.532 115 T N 0.882 115.509 114.554 0.123 0.000 2.881 115 T HA 0.604 4.954 4.350 0.000 0.000 0.290 115 T C -0.239 174.530 174.700 0.114 0.000 1.000 115 T CA -0.478 61.704 62.100 0.137 0.000 0.978 115 T CB 2.213 71.187 68.868 0.176 0.000 0.997 115 T HN 0.638 nan 8.240 nan 0.000 0.443 119 F N 3.835 123.721 119.950 -0.107 0.000 2.388 119 F HA 0.760 5.287 4.527 -0.000 0.000 0.358 119 F C 0.303 176.094 175.800 -0.015 0.000 1.122 119 F CA 0.163 58.127 58.000 -0.060 0.000 1.056 119 F CB 1.543 40.562 39.000 0.032 0.000 1.155 119 F HN 0.481 nan 8.300 nan 0.000 0.461 120 T N 5.599 119.958 114.554 -0.326 0.000 2.792 120 T HA 0.263 4.613 4.350 0.000 0.000 0.280 120 T C -1.043 173.461 174.700 -0.327 0.000 0.990 120 T CA -0.607 61.377 62.100 -0.193 0.000 0.960 120 T CB 1.277 70.059 68.868 -0.144 0.000 0.939 120 T HN 0.655 nan 8.240 nan 0.000 0.439 121 E N 2.817 122.953 120.200 -0.107 0.000 2.191 121 E HA 0.280 4.630 4.350 0.000 0.000 0.263 121 E C -0.964 175.619 176.600 -0.027 0.000 0.881 121 E CA -0.633 55.724 56.400 -0.070 0.000 0.757 121 E CB 0.989 30.781 29.700 0.153 0.000 1.147 121 E HN 0.507 nan 8.360 nan 0.000 0.414 122 Q N 2.720 122.472 119.800 -0.079 0.000 2.368 122 Q HA 0.427 4.767 4.340 0.000 0.000 0.256 122 Q C -1.128 174.810 176.000 -0.104 0.000 0.980 122 Q CA -0.514 55.253 55.803 -0.059 0.000 0.887 122 Q CB 2.281 30.982 28.738 -0.062 0.000 1.221 122 Q HN 0.336 nan 8.270 nan 0.000 0.458 123 V N 3.248 123.091 119.914 -0.119 0.000 2.914 123 V HA 0.684 4.804 4.120 0.000 0.000 0.314 123 V C -1.471 174.420 176.094 -0.340 0.000 1.084 123 V CA -0.766 61.350 62.300 -0.308 0.000 0.963 123 V CB 2.307 33.859 31.823 -0.451 0.000 1.025 123 V HN 0.497 nan 8.190 nan 0.000 0.432 124 V N 6.588 126.213 119.914 -0.481 0.000 2.531 124 V HA 0.633 4.753 4.120 0.000 0.000 0.301 124 V C -1.178 174.588 176.094 -0.546 0.000 1.034 124 V CA -0.427 61.566 62.300 -0.512 0.000 0.865 124 V CB 1.540 33.073 31.823 -0.482 0.000 0.995 124 V HN 0.753 nan 8.190 nan 0.000 0.424 125 F N 6.440 126.313 119.950 -0.128 0.000 2.399 125 F HA 0.627 5.154 4.527 -0.000 0.000 0.334 125 F C 0.224 176.000 175.800 -0.041 0.000 1.097 125 F CA -0.619 57.369 58.000 -0.021 0.000 1.076 125 F CB 1.477 40.546 39.000 0.115 0.000 1.162 125 F HN 0.234 nan 8.300 nan 0.000 0.495 126 L N 2.715 124.036 121.223 0.163 0.000 2.329 126 L HA 0.387 4.727 4.340 0.000 0.000 0.279 126 L C -0.531 176.399 176.870 0.100 0.000 1.014 126 L CA -0.936 53.943 54.840 0.065 0.000 0.814 126 L CB 1.392 43.448 42.059 -0.004 0.000 1.257 126 L HN 0.603 nan 8.230 nan 0.000 0.424 127 D N 2.887 123.323 120.400 0.060 0.000 2.723 127 D HA -0.186 4.454 4.640 0.000 0.000 0.236 127 D C 1.048 177.388 176.300 0.066 0.000 1.138 127 D CA 1.435 55.465 54.000 0.050 0.000 0.676 127 D CB -0.990 39.830 40.800 0.034 0.000 1.069 127 D HN 1.111 nan 8.370 nan 0.000 0.430 128 G N -0.583 108.260 108.800 0.071 0.000 2.176 128 G HA2 -0.395 3.565 3.960 0.000 0.000 0.253 128 G HA3 -0.395 3.565 3.960 0.000 0.000 0.253 128 G C 0.178 175.105 174.900 0.045 0.000 0.979 128 G CA 0.223 45.348 45.100 0.042 0.000 0.641 128 G HN 0.611 nan 8.290 nan 0.000 0.530 129 Y N 1.614 121.912 120.300 -0.004 0.000 2.721 129 Y HA 0.387 4.937 4.550 -0.000 0.000 0.329 129 Y C 0.603 176.455 175.900 -0.080 0.000 1.211 129 Y CA -0.079 58.010 58.100 -0.019 0.000 1.512 129 Y CB 0.440 38.917 38.460 0.029 0.000 1.249 129 Y HN 0.692 nan 8.280 nan 0.000 0.549 130 A N 5.994 128.327 122.820 -0.812 0.000 2.366 130 A HA 0.184 4.504 4.320 0.000 0.000 0.322 130 A C 0.833 177.824 177.584 -0.989 0.000 1.397 130 A CA -0.161 51.470 52.037 -0.677 0.000 0.984 130 A CB -0.061 18.704 19.000 -0.391 0.000 1.149 130 A HN 0.976 nan 8.150 nan 0.000 0.540 131 D N 2.983 122.841 120.400 -0.903 0.000 2.084 131 D HA -0.207 4.433 4.640 0.000 0.000 0.194 131 D C 0.621 176.693 176.300 -0.380 0.000 0.990 131 D CA 1.852 55.426 54.000 -0.711 0.000 0.826 131 D CB -0.332 39.783 40.800 -1.142 0.000 0.971 131 D HN 0.771 nan 8.370 nan 0.000 0.453 132 N N -1.257 117.254 118.700 -0.316 0.000 2.721 132 N HA -0.214 4.526 4.740 0.000 0.000 0.249 132 N C 0.671 176.122 175.510 -0.098 0.000 1.072 132 N CA 0.165 53.109 53.050 -0.175 0.000 0.710 132 N CB -1.249 37.140 38.487 -0.162 0.000 0.993 132 N HN 0.465 nan 8.380 nan 0.000 0.547 133 G N -1.757 106.996 108.800 -0.078 0.000 2.179 133 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 133 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 133 G C 1.054 175.980 174.900 0.043 0.000 0.977 133 G CA 0.662 45.763 45.100 0.002 0.000 0.641 133 G HN 0.845 nan 8.290 nan 0.000 0.533 134 A N 0.021 122.862 122.820 0.035 0.000 1.930 134 A HA 0.161 4.481 4.320 0.000 0.000 0.217 134 A C 2.208 179.894 177.584 0.170 0.000 1.175 134 A CA 2.375 54.469 52.037 0.096 0.000 0.627 134 A CB -0.350 18.716 19.000 0.110 0.000 0.815 134 A HN 0.606 nan 8.150 nan 0.000 0.443 135 R N -0.365 120.278 120.500 0.238 0.000 2.073 135 R HA -0.082 4.258 4.340 0.000 0.000 0.234 135 R C 1.901 178.362 176.300 0.269 0.000 1.134 135 R CA 1.730 58.030 56.100 0.333 0.000 0.952 135 R CB -1.007 29.605 30.300 0.520 0.000 0.850 135 R HN 0.417 nan 8.270 nan 0.000 0.433 136 L N 0.520 121.878 121.223 0.224 0.000 2.046 136 L HA -0.120 4.220 4.340 0.000 0.000 0.208 136 L C 2.163 179.113 176.870 0.133 0.000 1.077 136 L CA 1.990 56.938 54.840 0.179 0.000 0.747 136 L CB -0.840 41.308 42.059 0.149 0.000 0.896 136 L HN 0.276 nan 8.230 nan 0.000 0.432 137 Q N -0.360 119.509 119.800 0.116 0.000 2.046 137 Q HA -0.069 4.271 4.340 0.000 0.000 0.200 137 Q C 2.141 178.201 176.000 0.100 0.000 0.975 137 Q CA 1.973 57.830 55.803 0.090 0.000 0.836 137 Q CB -0.963 27.818 28.738 0.072 0.000 0.896 137 Q HN 0.525 nan 8.270 nan 0.000 0.428 138 G N -1.127 107.750 108.800 0.128 0.000 2.440 138 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 138 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 138 G C 1.411 176.398 174.900 0.144 0.000 1.154 138 G CA 1.367 46.550 45.100 0.139 0.000 0.767 138 G HN 0.451 nan 8.290 nan 0.000 0.552 139 T N 0.909 115.543 114.554 0.133 0.000 2.777 139 T HA -0.032 4.318 4.350 0.000 0.000 0.266 139 T C 2.203 176.899 174.700 -0.007 0.000 1.040 139 T CA 1.240 63.368 62.100 0.046 0.000 1.141 139 T CB -0.097 68.781 68.868 0.017 0.000 0.868 139 T HN 0.294 nan 8.240 nan 0.000 0.444 140 E N 0.971 121.189 120.200 0.031 0.000 2.077 140 E HA -0.053 4.297 4.350 0.000 0.000 0.193 140 E C 2.277 178.898 176.600 0.035 0.000 0.989 140 E CA 0.911 57.325 56.400 0.022 0.000 0.800 140 E CB -0.315 29.409 29.700 0.040 0.000 0.746 140 E HN 0.509 nan 8.360 nan 0.000 0.452 141 I N 0.896 121.502 120.570 0.061 0.000 2.315 141 I HA -0.159 4.011 4.170 0.000 0.000 0.248 141 I C 2.566 178.738 176.117 0.092 0.000 1.117 141 I CA 1.076 62.406 61.300 0.049 0.000 1.404 141 I CB -0.593 37.435 38.000 0.048 0.000 1.071 141 I HN 0.110 nan 8.210 nan 0.000 0.419 142 G N 1.339 110.277 108.800 0.230 0.000 2.446 142 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 142 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 142 G C 1.679 176.751 174.900 0.286 0.000 1.168 142 G CA 0.600 45.949 45.100 0.414 0.000 0.771 142 G HN 0.289 nan 8.290 nan 0.000 0.551 143 L N 0.332 121.609 121.223 0.090 0.000 2.217 143 L HA 0.005 4.345 4.340 0.000 0.000 0.211 143 L C 2.368 179.199 176.870 -0.066 0.000 1.107 143 L CA 0.702 55.512 54.840 -0.049 0.000 0.783 143 L CB -0.360 41.663 42.059 -0.060 0.000 0.919 143 L HN 0.067 nan 8.230 nan 0.000 0.442 144 D N 0.316 120.706 120.400 -0.016 0.000 2.123 144 D HA -0.166 4.474 4.640 0.000 0.000 0.196 144 D C 1.940 178.222 176.300 -0.029 0.000 0.992 144 D CA 1.056 55.043 54.000 -0.022 0.000 0.833 144 D CB -0.228 40.563 40.800 -0.016 0.000 0.954 144 D HN 0.268 nan 8.370 nan 0.000 0.455 145 N N 0.407 119.105 118.700 -0.002 0.000 2.244 145 N HA -0.096 4.644 4.740 0.000 0.000 0.183 145 N C 1.908 177.433 175.510 0.026 0.000 1.016 145 N CA 0.187 53.263 53.050 0.043 0.000 0.866 145 N CB -0.302 38.230 38.487 0.076 0.000 0.980 145 N HN 0.184 nan 8.380 nan 0.000 0.430 146 L N 1.898 122.980 121.223 -0.234 0.000 1.989 146 L HA -0.129 4.211 4.340 0.000 0.000 0.211 146 L C 2.176 178.878 176.870 -0.280 0.000 1.071 146 L CA 1.835 56.218 54.840 -0.762 0.000 0.749 146 L CB -0.794 40.472 42.059 -1.321 0.000 0.890 146 L HN 0.160 nan 8.230 nan 0.000 0.431 147 E N -0.581 119.524 120.200 -0.159 0.000 2.085 147 E HA -0.247 4.103 4.350 0.000 0.000 0.194 147 E C 2.250 178.841 176.600 -0.015 0.000 0.994 147 E CA 1.735 58.100 56.400 -0.058 0.000 0.801 147 E CB -0.249 29.432 29.700 -0.033 0.000 0.743 147 E HN 0.620 nan 8.360 nan 0.000 0.453 148 L N 0.002 121.225 121.223 0.001 0.000 2.046 148 L HA -0.170 4.170 4.340 0.000 0.000 0.208 148 L C 2.439 179.334 176.870 0.042 0.000 1.077 148 L CA 1.148 55.999 54.840 0.019 0.000 0.747 148 L CB -0.472 41.603 42.059 0.026 0.000 0.896 148 L HN 0.243 nan 8.230 nan 0.000 0.432 149 F N 0.669 120.585 119.950 -0.058 0.000 2.095 149 F HA -0.241 4.286 4.527 0.000 0.000 0.298 149 F C 2.203 177.976 175.800 -0.045 0.000 1.104 149 F CA 1.561 59.542 58.000 -0.032 0.000 1.232 149 F CB -0.108 38.881 39.000 -0.020 0.000 0.987 149 F HN -0.123 nan 8.300 nan 0.000 0.475 150 L N 0.017 121.254 121.223 0.024 0.000 2.131 150 L HA -0.192 4.148 4.340 0.000 0.000 0.210 150 L C 2.304 179.108 176.870 -0.110 0.000 1.092 150 L CA 1.505 56.317 54.840 -0.047 0.000 0.759 150 L CB -0.735 41.345 42.059 0.035 0.000 0.903 150 L HN 0.218 nan 8.230 nan 0.000 0.435 151 E N -0.280 119.869 120.200 -0.084 0.000 2.072 151 E HA -0.153 4.197 4.350 0.000 0.000 0.191 151 E C 2.257 178.789 176.600 -0.113 0.000 0.985 151 E CA 0.627 56.983 56.400 -0.075 0.000 0.801 151 E CB 0.062 29.735 29.700 -0.044 0.000 0.750 151 E HN 0.336 nan 8.360 nan 0.000 0.452 152 R N 1.500 121.903 120.500 -0.162 0.000 2.148 152 R HA 0.020 4.360 4.340 0.000 0.000 0.227 152 R C 0.905 177.077 176.300 -0.213 0.000 1.103 152 R CA 0.562 56.559 56.100 -0.172 0.000 0.983 152 R CB -0.595 29.596 30.300 -0.181 0.000 0.874 152 R HN 0.359 nan 8.270 nan 0.000 0.451 153 E N 0.000 120.021 120.200 -0.298 0.000 2.725 153 E HA 0.000 4.350 4.350 0.000 0.000 0.291 153 E CA 0.000 56.238 56.400 -0.270 0.000 0.976 153 E CB 0.000 29.528 29.700 -0.287 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440