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 2zza_1_B DATA FIRST_RESID 1 DATA SEQUENCE VIVSMIAALA NNRVIGLDNK MPWHLPAELQ LFKRATLGKP IVMGRNTFES DATA SEQUENCE IGRPLPGRLN IVLSRQTDYQ PEGVTVVATL EDAVVAAGDV EELMIIGGAT DATA SEQUENCE IYNQCLAAAD RLYLTHIELT TEGDTWFPDY EQYNWQEIEH ESYAADDKNP DATA SEQUENCE HNYRFSLLER V 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.123 176.094 0.048 0.000 1.182 1 V CA 0.000 62.322 62.300 0.036 0.000 1.235 1 V CB 0.000 31.843 31.823 0.033 0.000 1.184 2 I N 5.913 126.518 120.570 0.060 0.000 2.471 2 I HA 0.307 4.478 4.170 0.001 0.000 0.286 2 I C 0.007 176.180 176.117 0.094 0.000 1.079 2 I CA -0.335 61.013 61.300 0.080 0.000 1.398 2 I CB 1.483 39.541 38.000 0.097 0.000 1.403 2 I HN 0.365 nan 8.210 nan 0.000 0.530 3 V N 6.497 126.474 119.914 0.105 0.000 2.348 3 V HA 0.224 4.345 4.120 0.001 0.000 0.270 3 V C 0.180 176.375 176.094 0.169 0.000 1.037 3 V CA -0.039 62.333 62.300 0.119 0.000 0.872 3 V CB 0.756 32.644 31.823 0.108 0.000 1.002 3 V HN 0.756 nan 8.190 nan 0.000 0.464 4 S N 6.358 122.163 115.700 0.175 0.000 2.532 4 S HA 0.771 5.241 4.470 0.001 0.000 0.301 4 S C -0.442 174.287 174.600 0.214 0.000 1.083 4 S CA -0.734 57.611 58.200 0.241 0.000 1.025 4 S CB 1.810 65.196 63.200 0.310 0.000 1.056 4 S HN 0.622 nan 8.310 nan 0.000 0.494 5 M N 2.750 122.510 119.600 0.267 0.000 2.395 5 M HA 0.567 5.048 4.480 0.001 0.000 0.307 5 M C -1.166 175.291 176.300 0.262 0.000 1.091 5 M CA -0.447 55.033 55.300 0.300 0.000 0.919 5 M CB 2.066 34.886 32.600 0.366 0.000 1.662 5 M HN 0.606 nan 8.290 nan 0.000 0.440 6 I N 2.313 123.052 120.570 0.281 0.000 2.545 6 I HA 0.933 5.104 4.170 0.001 0.000 0.292 6 I C -1.420 174.839 176.117 0.236 0.000 1.040 6 I CA -0.192 61.239 61.300 0.217 0.000 1.068 6 I CB 1.399 39.492 38.000 0.154 0.000 1.251 6 I HN 0.900 nan 8.210 nan 0.000 0.424 7 A N 5.252 128.066 122.820 -0.010 0.000 2.612 7 A HA 0.872 5.193 4.320 0.001 0.000 0.293 7 A C -1.724 175.752 177.584 -0.180 0.000 1.075 7 A CA -0.418 51.568 52.037 -0.086 0.000 0.680 7 A CB 1.503 20.246 19.000 -0.427 0.000 1.279 7 A HN 0.990 nan 8.150 nan 0.000 0.411 8 A N 1.361 124.153 122.820 -0.047 0.000 2.285 8 A HA 0.684 5.004 4.320 0.001 0.000 0.310 8 A C -0.714 176.866 177.584 -0.006 0.000 1.266 8 A CA -0.350 51.654 52.037 -0.054 0.000 0.832 8 A CB -0.072 18.998 19.000 0.118 0.000 1.163 8 A HN 1.001 nan 8.150 nan 0.000 0.499 9 L N 2.184 123.279 121.223 -0.213 0.000 2.322 9 L HA 0.796 5.137 4.340 0.001 0.000 0.281 9 L C 0.643 177.413 176.870 -0.167 0.000 1.014 9 L CA -0.697 54.087 54.840 -0.094 0.000 0.815 9 L CB 1.553 43.552 42.059 -0.100 0.000 1.247 9 L HN 0.681 nan 8.230 nan 0.000 0.421 10 A N 2.760 125.507 122.820 -0.122 0.000 2.301 10 A HA 0.424 4.745 4.320 0.001 0.000 0.287 10 A C 0.134 177.720 177.584 0.005 0.000 1.274 10 A CA -0.673 51.252 52.037 -0.187 0.000 0.865 10 A CB 0.166 19.103 19.000 -0.105 0.000 1.324 10 A HN 0.788 nan 8.150 nan 0.000 0.508 11 N N 0.287 118.996 118.700 0.015 0.000 2.441 11 N HA 0.035 4.776 4.740 0.001 0.000 0.251 11 N C -0.065 175.531 175.510 0.143 0.000 1.242 11 N CA 1.054 54.147 53.050 0.071 0.000 0.898 11 N CB -0.070 38.446 38.487 0.048 0.000 1.100 11 N HN 0.663 nan 8.380 nan 0.000 0.443 12 N N 0.384 119.182 118.700 0.163 0.000 2.800 12 N HA -0.232 4.508 4.740 0.001 0.000 0.250 12 N C -0.730 174.999 175.510 0.366 0.000 1.078 12 N CA 0.625 53.812 53.050 0.228 0.000 0.804 12 N CB -0.544 38.094 38.487 0.251 0.000 1.135 12 N HN 0.618 nan 8.380 nan 0.000 0.565 13 R N -3.007 117.683 120.500 0.316 0.000 3.878 13 R HA -0.173 4.167 4.340 0.001 0.000 0.330 13 R C -0.629 175.884 176.300 0.356 0.000 1.186 13 R CA 0.889 57.214 56.100 0.374 0.000 0.885 13 R CB -2.314 28.267 30.300 0.467 0.000 1.377 13 R HN 0.161 nan 8.270 nan 0.000 0.523 14 V N 2.517 122.568 119.914 0.228 0.000 2.529 14 V HA -0.005 4.115 4.120 0.001 0.000 0.292 14 V C 1.871 178.032 176.094 0.112 0.000 1.028 14 V CA 1.292 63.568 62.300 -0.039 0.000 1.074 14 V CB 0.709 32.528 31.823 -0.008 0.000 0.958 14 V HN 0.390 nan 8.190 nan 0.000 0.481 15 I N 1.805 122.368 120.570 -0.012 0.000 4.403 15 I HA 0.698 4.869 4.170 0.001 0.000 0.331 15 I C 0.687 176.706 176.117 -0.165 0.000 1.327 15 I CA 0.214 61.571 61.300 0.096 0.000 1.175 15 I CB 0.858 38.974 38.000 0.194 0.000 1.165 15 I HN 0.628 nan 8.210 nan 0.000 0.413 16 G N 1.584 110.224 108.800 -0.266 0.000 2.576 16 G HA2 0.620 4.581 3.960 0.001 0.000 0.290 16 G HA3 0.620 4.581 3.960 0.001 0.000 0.290 16 G C -2.405 172.309 174.900 -0.309 0.000 1.442 16 G CA -0.568 44.343 45.100 -0.315 0.000 0.792 16 G HN 0.089 nan 8.290 nan 0.000 0.491 17 L N 0.103 121.173 121.223 -0.255 0.000 2.641 17 L HA 0.579 4.920 4.340 0.001 0.000 0.261 17 L C -0.710 176.068 176.870 -0.153 0.000 0.926 17 L CA -0.187 54.535 54.840 -0.196 0.000 0.917 17 L CB 1.878 43.836 42.059 -0.168 0.000 1.361 17 L HN 0.708 nan 8.230 nan 0.000 0.417 18 D N 3.447 123.778 120.400 -0.115 0.000 2.772 18 D HA -0.241 4.399 4.640 0.001 0.000 0.233 18 D C 0.429 176.667 176.300 -0.104 0.000 1.143 18 D CA 1.437 55.383 54.000 -0.091 0.000 0.700 18 D CB -0.758 39.994 40.800 -0.080 0.000 1.076 18 D HN 0.916 nan 8.370 nan 0.000 0.430 19 N N -0.956 117.675 118.700 -0.115 0.000 2.714 19 N HA -0.244 4.496 4.740 0.001 0.000 0.250 19 N C -0.782 174.639 175.510 -0.150 0.000 1.117 19 N CA 1.737 54.715 53.050 -0.120 0.000 0.719 19 N CB -0.235 38.196 38.487 -0.094 0.000 1.081 19 N HN 0.562 nan 8.380 nan 0.000 0.557 20 K N -0.773 119.517 120.400 -0.183 0.000 2.466 20 K HA 0.477 4.798 4.320 0.001 0.000 0.260 20 K C -0.232 176.176 176.600 -0.320 0.000 1.011 20 K CA -0.971 55.182 56.287 -0.222 0.000 0.871 20 K CB 0.847 33.231 32.500 -0.192 0.000 1.404 20 K HN -0.092 nan 8.250 nan 0.000 0.450 21 M N 1.940 121.294 119.600 -0.410 0.000 2.185 21 M HA 0.195 4.676 4.480 0.001 0.000 0.357 21 M C -1.948 173.929 176.300 -0.704 0.000 1.260 21 M CA -1.989 52.881 55.300 -0.717 0.000 1.124 21 M CB 0.241 32.365 32.600 -0.793 0.000 1.600 21 M HN 0.233 nan 8.290 nan 0.000 0.467 22 P HA 0.021 nan 4.420 nan 0.000 0.252 22 P C -1.289 175.966 177.300 -0.075 0.000 1.265 22 P CA 0.549 63.437 63.100 -0.353 0.000 0.775 22 P CB -0.128 31.477 31.700 -0.159 0.000 1.128 23 W N -2.809 118.483 121.300 -0.013 0.000 2.937 23 W HA 0.573 5.233 4.660 0.001 0.000 0.360 23 W C -1.835 174.747 176.519 0.105 0.000 1.215 23 W CA -1.021 56.355 57.345 0.053 0.000 1.183 23 W CB 0.336 29.799 29.460 0.004 0.000 1.458 23 W HN -0.258 nan 8.180 nan 0.000 0.574 24 H N 1.092 120.372 119.070 0.350 0.000 3.078 24 H HA 0.622 5.178 4.556 0.001 0.000 0.319 24 H C -1.782 173.673 175.328 0.211 0.000 0.995 24 H CA -0.836 55.325 56.048 0.189 0.000 1.417 24 H CB 0.805 30.609 29.762 0.070 0.000 1.598 24 H HN 0.565 nan 8.280 nan 0.000 0.515 25 L N 8.164 129.305 121.223 -0.137 0.000 2.433 25 L HA 0.309 4.649 4.340 0.001 0.000 0.256 25 L C -1.853 174.829 176.870 -0.314 0.000 1.063 25 L CA -1.819 52.892 54.840 -0.214 0.000 0.922 25 L CB 1.946 43.899 42.059 -0.177 0.000 1.238 25 L HN 0.533 nan 8.230 nan 0.000 0.466 26 P HA -0.276 nan 4.420 nan 0.000 0.215 26 P C 1.555 178.779 177.300 -0.127 0.000 1.163 26 P CA 1.765 64.720 63.100 -0.242 0.000 0.894 26 P CB 0.373 31.976 31.700 -0.162 0.000 0.791 27 A N -0.482 122.278 122.820 -0.099 0.000 1.972 27 A HA -0.229 4.092 4.320 0.001 0.000 0.219 27 A C 2.351 179.859 177.584 -0.125 0.000 1.169 27 A CA 1.556 53.557 52.037 -0.060 0.000 0.635 27 A CB -1.086 17.926 19.000 0.020 0.000 0.810 27 A HN 0.111 nan 8.150 nan 0.000 0.446 28 E N 0.104 120.155 120.200 -0.249 0.000 2.107 28 E HA -0.067 4.284 4.350 0.001 0.000 0.191 28 E C 1.942 178.457 176.600 -0.141 0.000 0.982 28 E CA 0.690 56.867 56.400 -0.372 0.000 0.809 28 E CB -0.218 29.077 29.700 -0.675 0.000 0.756 28 E HN 0.659 nan 8.360 nan 0.000 0.459 29 L N 0.809 121.981 121.223 -0.085 0.000 2.201 29 L HA -0.170 4.170 4.340 0.001 0.000 0.212 29 L C 2.540 179.460 176.870 0.083 0.000 1.105 29 L CA 0.815 55.666 54.840 0.018 0.000 0.775 29 L CB -0.202 41.851 42.059 -0.011 0.000 0.913 29 L HN 0.058 nan 8.230 nan 0.000 0.440 30 Q N -0.348 119.456 119.800 0.007 0.000 2.297 30 Q HA -0.134 4.206 4.340 0.001 0.000 0.204 30 Q C 2.223 178.211 176.000 -0.020 0.000 0.962 30 Q CA 1.084 56.889 55.803 0.004 0.000 0.879 30 Q CB -0.045 28.682 28.738 -0.017 0.000 0.947 30 Q HN 0.534 nan 8.270 nan 0.000 0.462 31 L N -0.310 120.885 121.223 -0.046 0.000 2.072 31 L HA -0.110 4.231 4.340 0.001 0.000 0.205 31 L C 2.249 179.094 176.870 -0.042 0.000 1.079 31 L CA 0.850 55.631 54.840 -0.098 0.000 0.752 31 L CB -0.277 41.685 42.059 -0.161 0.000 0.906 31 L HN 0.089 nan 8.230 nan 0.000 0.436 32 F N 1.107 121.001 119.950 -0.093 0.000 2.095 32 F HA -0.288 4.240 4.527 0.002 0.000 0.298 32 F C 2.540 178.303 175.800 -0.062 0.000 1.104 32 F CA 2.311 60.276 58.000 -0.059 0.000 1.232 32 F CB -0.297 38.681 39.000 -0.036 0.000 0.987 32 F HN -0.007 nan 8.300 nan 0.000 0.475 33 K N 0.410 120.781 120.400 -0.048 0.000 2.032 33 K HA -0.265 4.056 4.320 0.001 0.000 0.209 33 K C 2.532 179.013 176.600 -0.197 0.000 1.048 33 K CA 1.719 57.919 56.287 -0.145 0.000 0.927 33 K CB -0.403 32.102 32.500 0.008 0.000 0.712 33 K HN 0.289 nan 8.250 nan 0.000 0.441 34 R N 0.040 120.459 120.500 -0.136 0.000 2.091 34 R HA -0.142 4.199 4.340 0.001 0.000 0.238 34 R C 1.930 178.139 176.300 -0.152 0.000 1.136 34 R CA 1.653 57.681 56.100 -0.120 0.000 0.959 34 R CB -0.341 29.899 30.300 -0.100 0.000 0.856 34 R HN 0.307 nan 8.270 nan 0.000 0.437 35 A N -0.481 122.215 122.820 -0.208 0.000 2.167 35 A HA -0.041 4.279 4.320 0.001 0.000 0.214 35 A C 1.780 179.149 177.584 -0.358 0.000 1.151 35 A CA 1.390 53.295 52.037 -0.220 0.000 0.735 35 A CB -0.155 18.736 19.000 -0.181 0.000 0.802 35 A HN 0.646 nan 8.150 nan 0.000 0.467 36 T N -3.608 110.690 114.554 -0.428 0.000 2.978 36 T HA 0.276 4.627 4.350 0.001 0.000 0.248 36 T C 0.531 175.080 174.700 -0.252 0.000 1.018 36 T CA -0.163 61.683 62.100 -0.423 0.000 1.026 36 T CB -0.573 67.879 68.868 -0.694 0.000 1.032 36 T HN 0.140 nan 8.240 nan 0.000 0.485 37 L N 3.177 124.277 121.223 -0.205 0.000 2.653 37 L HA 0.360 4.701 4.340 0.001 0.000 0.288 37 L C 1.479 178.297 176.870 -0.086 0.000 1.243 37 L CA 1.836 56.605 54.840 -0.119 0.000 0.906 37 L CB -0.460 41.546 42.059 -0.088 0.000 1.154 37 L HN 0.698 nan 8.230 nan 0.000 0.498 38 G N 2.552 111.316 108.800 -0.061 0.000 2.184 38 G HA2 -0.300 3.660 3.960 0.001 0.000 0.264 38 G HA3 -0.300 3.660 3.960 0.001 0.000 0.264 38 G C 0.443 175.318 174.900 -0.042 0.000 0.975 38 G CA 0.672 45.747 45.100 -0.042 0.000 0.642 38 G HN 0.653 nan 8.290 nan 0.000 0.536 39 K N 0.433 120.796 120.400 -0.061 0.000 2.221 39 K HA 0.564 4.885 4.320 0.001 0.000 0.243 39 K C -2.905 173.667 176.600 -0.047 0.000 0.968 39 K CA -2.278 53.976 56.287 -0.054 0.000 0.846 39 K CB 1.936 34.389 32.500 -0.079 0.000 1.141 39 K HN -0.076 nan 8.250 nan 0.000 0.434 40 P HA 0.139 nan 4.420 nan 0.000 0.276 40 P C -0.828 176.463 177.300 -0.015 0.000 1.235 40 P CA -0.229 62.862 63.100 -0.016 0.000 0.772 40 P CB 0.306 32.002 31.700 -0.006 0.000 0.871 41 I N 0.347 120.917 120.570 -0.001 0.000 2.404 41 I HA 0.576 4.747 4.170 0.001 0.000 0.293 41 I C -0.821 175.319 176.117 0.039 0.000 0.992 41 I CA -1.139 60.174 61.300 0.022 0.000 1.149 41 I CB 1.908 39.939 38.000 0.051 0.000 1.315 41 I HN -0.087 nan 8.210 nan 0.000 0.446 42 V N 7.589 127.530 119.914 0.045 0.000 2.347 42 V HA 0.523 4.643 4.120 0.001 0.000 0.280 42 V C 0.235 176.351 176.094 0.036 0.000 1.021 42 V CA -0.411 61.910 62.300 0.036 0.000 0.847 42 V CB 1.302 33.144 31.823 0.032 0.000 0.990 42 V HN 0.907 nan 8.190 nan 0.000 0.444 43 M N 3.669 123.289 119.600 0.033 0.000 2.619 43 M HA 0.897 5.377 4.480 0.001 0.000 0.297 43 M C 0.078 176.386 176.300 0.013 0.000 1.229 43 M CA -0.549 54.764 55.300 0.021 0.000 0.860 43 M CB 2.230 34.877 32.600 0.079 0.000 1.741 43 M HN 0.547 nan 8.290 nan 0.000 0.462 44 G N 0.672 109.460 108.800 -0.020 0.000 2.537 44 G HA2 0.310 4.270 3.960 0.001 0.000 0.273 44 G HA3 0.310 4.270 3.960 0.001 0.000 0.273 44 G C 0.290 175.212 174.900 0.037 0.000 1.189 44 G CA -0.633 44.458 45.100 -0.016 0.000 0.881 44 G HN 1.032 nan 8.290 nan 0.000 0.535 45 R N 0.082 120.589 120.500 0.011 0.000 2.091 45 R HA -0.136 4.204 4.340 0.001 0.000 0.238 45 R C 2.007 178.347 176.300 0.067 0.000 1.136 45 R CA 1.799 57.918 56.100 0.032 0.000 0.959 45 R CB -0.239 29.947 30.300 -0.191 0.000 0.856 45 R HN 0.570 nan 8.270 nan 0.000 0.437 46 N N -0.168 118.528 118.700 -0.006 0.000 2.120 46 N HA -0.116 4.624 4.740 0.001 0.000 0.188 46 N C 1.628 177.129 175.510 -0.016 0.000 1.024 46 N CA 1.962 55.000 53.050 -0.019 0.000 0.852 46 N CB -0.642 37.819 38.487 -0.044 0.000 1.003 46 N HN 0.248 nan 8.380 nan 0.000 0.424 47 T N 0.904 115.454 114.554 -0.007 0.000 2.777 47 T HA -0.078 4.273 4.350 0.001 0.000 0.266 47 T C 1.604 176.311 174.700 0.013 0.000 1.040 47 T CA 0.582 62.667 62.100 -0.025 0.000 1.141 47 T CB -0.385 68.459 68.868 -0.039 0.000 0.868 47 T HN 0.213 nan 8.240 nan 0.000 0.444 48 F N 2.331 122.274 119.950 -0.012 0.000 2.126 48 F HA -0.092 4.437 4.527 0.002 0.000 0.299 48 F C 2.178 177.988 175.800 0.016 0.000 1.096 48 F CA 1.382 59.393 58.000 0.019 0.000 1.255 48 F CB -0.367 38.676 39.000 0.071 0.000 0.997 48 F HN 0.189 nan 8.300 nan 0.000 0.479 49 E N -0.159 119.965 120.200 -0.127 0.000 2.150 49 E HA -0.185 4.165 4.350 0.001 0.000 0.193 49 E C 2.374 178.834 176.600 -0.232 0.000 0.985 49 E CA 1.396 57.669 56.400 -0.211 0.000 0.814 49 E CB -0.340 29.356 29.700 -0.007 0.000 0.752 49 E HN 0.557 nan 8.360 nan 0.000 0.466 50 S N 0.851 116.444 115.700 -0.178 0.000 2.387 50 S HA -0.086 4.385 4.470 0.001 0.000 0.226 50 S C 2.059 176.535 174.600 -0.207 0.000 1.026 50 S CA 0.500 58.596 58.200 -0.172 0.000 0.972 50 S CB -0.365 62.744 63.200 -0.152 0.000 0.814 50 S HN 0.163 nan 8.310 nan 0.000 0.477 51 I N 1.624 122.048 120.570 -0.242 0.000 2.252 51 I HA 0.072 4.242 4.170 0.001 0.000 0.245 51 I C 2.276 178.231 176.117 -0.271 0.000 1.102 51 I CA 1.039 62.200 61.300 -0.230 0.000 1.385 51 I CB -0.887 37.001 38.000 -0.186 0.000 1.064 51 I HN 0.602 nan 8.210 nan 0.000 0.414 52 G N 1.559 110.102 108.800 -0.427 0.000 2.157 52 G HA2 -0.240 3.721 3.960 0.001 0.000 0.248 52 G HA3 -0.240 3.721 3.960 0.001 0.000 0.248 52 G C 0.297 174.995 174.900 -0.337 0.000 0.979 52 G CA 0.357 45.237 45.100 -0.367 0.000 0.650 52 G HN 0.497 nan 8.290 nan 0.000 0.529 53 R N -1.642 118.620 120.500 -0.397 0.000 3.139 53 R HA 0.361 4.702 4.340 0.001 0.000 0.287 53 R C -3.604 172.762 176.300 0.110 0.000 0.978 53 R CA -1.051 54.991 56.100 -0.096 0.000 0.837 53 R CB -0.787 29.493 30.300 -0.033 0.000 1.330 53 R HN 0.029 nan 8.270 nan 0.000 0.527 54 P HA 0.292 nan 4.420 nan 0.000 0.271 54 P C -0.393 176.988 177.300 0.135 0.000 1.218 54 P CA -0.358 62.889 63.100 0.243 0.000 0.780 54 P CB 0.420 32.213 31.700 0.155 0.000 0.901 55 L N 5.274 126.578 121.223 0.135 0.000 2.276 55 L HA 0.344 4.684 4.340 0.001 0.000 0.286 55 L C -2.041 174.870 176.870 0.068 0.000 1.061 55 L CA -2.146 52.757 54.840 0.104 0.000 0.807 55 L CB 0.873 43.020 42.059 0.146 0.000 1.177 55 L HN 0.194 nan 8.230 nan 0.000 0.429 56 P HA 0.058 nan 4.420 nan 0.000 0.269 56 P C 0.675 177.982 177.300 0.013 0.000 1.209 56 P CA 0.290 63.406 63.100 0.028 0.000 0.776 56 P CB 0.699 32.413 31.700 0.023 0.000 0.876 57 G N 1.189 109.992 108.800 0.005 0.000 2.179 57 G HA2 -0.286 3.674 3.960 0.001 0.000 0.257 57 G HA3 -0.286 3.674 3.960 0.001 0.000 0.257 57 G C 0.052 174.943 174.900 -0.015 0.000 1.010 57 G CA 0.036 45.132 45.100 -0.007 0.000 0.736 57 G HN 0.604 nan 8.290 nan 0.000 0.513 58 R N -1.256 119.240 120.500 -0.006 0.000 2.698 58 R HA 0.562 4.903 4.340 0.001 0.000 0.275 58 R C -0.311 175.989 176.300 -0.000 0.000 1.001 58 R CA -1.006 55.087 56.100 -0.012 0.000 0.896 58 R CB 1.519 31.809 30.300 -0.017 0.000 1.218 58 R HN 0.127 nan 8.270 nan 0.000 0.462 59 L N 3.364 124.583 121.223 -0.006 0.000 2.325 59 L HA 0.250 4.591 4.340 0.001 0.000 0.284 59 L C -0.662 176.209 176.870 0.000 0.000 1.089 59 L CA 0.006 54.843 54.840 -0.006 0.000 0.836 59 L CB 0.231 42.284 42.059 -0.010 0.000 1.184 59 L HN 0.614 nan 8.230 nan 0.000 0.444 60 N N 7.090 125.792 118.700 0.003 0.000 2.408 60 N HA 0.305 5.046 4.740 0.001 0.000 0.257 60 N C -0.742 174.748 175.510 -0.032 0.000 1.064 60 N CA -0.192 52.863 53.050 0.009 0.000 0.952 60 N CB 1.457 39.963 38.487 0.032 0.000 1.093 60 N HN 0.505 nan 8.380 nan 0.000 0.490 61 I N 2.759 123.319 120.570 -0.016 0.000 2.355 61 I HA 0.263 4.434 4.170 0.001 0.000 0.288 61 I C -0.296 175.804 176.117 -0.028 0.000 0.999 61 I CA -0.849 60.433 61.300 -0.031 0.000 1.163 61 I CB 1.703 39.697 38.000 -0.011 0.000 1.316 61 I HN 0.046 nan 8.210 nan 0.000 0.454 62 V N 7.322 127.198 119.914 -0.062 0.000 2.459 62 V HA 0.417 4.537 4.120 0.001 0.000 0.295 62 V C 0.003 176.102 176.094 0.008 0.000 1.029 62 V CA -0.649 61.632 62.300 -0.032 0.000 0.874 62 V CB 2.001 33.755 31.823 -0.115 0.000 0.985 62 V HN 0.486 nan 8.190 nan 0.000 0.438 63 L N 3.986 125.220 121.223 0.018 0.000 2.276 63 L HA 0.703 5.044 4.340 0.001 0.000 0.286 63 L C 0.173 177.044 176.870 0.003 0.000 1.061 63 L CA 0.381 55.227 54.840 0.010 0.000 0.807 63 L CB 1.590 43.647 42.059 -0.002 0.000 1.177 63 L HN 0.779 nan 8.230 nan 0.000 0.429 64 S N 2.504 118.208 115.700 0.008 0.000 2.542 64 S HA 0.393 4.864 4.470 0.001 0.000 0.276 64 S C 0.008 174.604 174.600 -0.006 0.000 1.148 64 S CA -0.755 57.427 58.200 -0.031 0.000 0.886 64 S CB 1.402 64.568 63.200 -0.057 0.000 1.109 64 S HN 0.692 nan 8.310 nan 0.000 0.458 65 R N 1.442 121.925 120.500 -0.027 0.000 2.334 65 R HA 0.182 4.523 4.340 0.001 0.000 0.216 65 R C 0.508 176.807 176.300 -0.001 0.000 0.905 65 R CA -0.014 56.080 56.100 -0.009 0.000 1.064 65 R CB 0.199 30.491 30.300 -0.014 0.000 1.046 65 R HN 0.628 nan 8.270 nan 0.000 0.508 66 Q N 1.272 121.068 119.800 -0.006 0.000 2.381 66 Q HA 0.022 4.363 4.340 0.001 0.000 0.243 66 Q C 0.083 176.126 176.000 0.071 0.000 1.154 66 Q CA 0.008 55.824 55.803 0.021 0.000 0.899 66 Q CB 0.765 29.503 28.738 0.001 0.000 1.396 66 Q HN 0.074 nan 8.270 nan 0.000 0.485 67 T N 2.267 116.848 114.554 0.045 0.000 2.714 67 T HA -0.221 4.130 4.350 0.001 0.000 0.268 67 T C 0.891 175.622 174.700 0.052 0.000 1.036 67 T CA 1.939 64.064 62.100 0.042 0.000 1.148 67 T CB -0.116 68.767 68.868 0.024 0.000 0.856 67 T HN 0.787 nan 8.240 nan 0.000 0.462 68 D N -0.558 119.880 120.400 0.064 0.000 2.328 68 D HA -0.050 4.590 4.640 0.001 0.000 0.221 68 D C 0.305 176.658 176.300 0.089 0.000 1.072 68 D CA -0.404 53.630 54.000 0.056 0.000 0.850 68 D CB -0.595 40.231 40.800 0.045 0.000 0.922 68 D HN 0.490 nan 8.370 nan 0.000 0.516 69 Y N 1.492 121.782 120.300 -0.017 0.000 2.480 69 Y HA 0.229 4.779 4.550 0.001 0.000 0.341 69 Y C -0.207 175.669 175.900 -0.039 0.000 1.031 69 Y CA -0.255 57.833 58.100 -0.020 0.000 1.295 69 Y CB 0.558 39.007 38.460 -0.018 0.000 1.162 69 Y HN -0.167 nan 8.280 nan 0.000 0.523 70 Q N 7.894 127.400 119.800 -0.489 0.000 3.025 70 Q HA 0.406 4.747 4.340 0.001 0.000 0.216 70 Q C -2.950 172.790 176.000 -0.433 0.000 0.828 70 Q CA -1.587 53.965 55.803 -0.419 0.000 0.806 70 Q CB 0.929 29.551 28.738 -0.193 0.000 1.423 70 Q HN 0.461 nan 8.270 nan 0.000 0.455 71 P HA 0.209 nan 4.420 nan 0.000 0.276 71 P C -0.741 176.436 177.300 -0.204 0.000 1.252 71 P CA -0.595 62.311 63.100 -0.324 0.000 0.802 71 P CB 0.713 32.218 31.700 -0.324 0.000 1.035 72 E N 0.157 120.310 120.200 -0.078 0.000 2.390 72 E HA 0.287 4.638 4.350 0.001 0.000 0.261 72 E C 0.785 177.361 176.600 -0.040 0.000 1.076 72 E CA 0.327 56.696 56.400 -0.051 0.000 0.905 72 E CB -0.178 29.516 29.700 -0.010 0.000 0.984 72 E HN 0.712 nan 8.360 nan 0.000 0.427 73 G N 1.777 110.550 108.800 -0.045 0.000 2.166 73 G HA2 -0.263 3.698 3.960 0.001 0.000 0.260 73 G HA3 -0.263 3.698 3.960 0.001 0.000 0.260 73 G C -0.016 174.845 174.900 -0.065 0.000 0.986 73 G CA 0.590 45.672 45.100 -0.030 0.000 0.683 73 G HN 0.946 nan 8.290 nan 0.000 0.527 74 V N -4.320 115.506 119.914 -0.146 0.000 3.130 74 V HA 0.923 5.044 4.120 0.001 0.000 0.310 74 V C -0.060 175.930 176.094 -0.173 0.000 1.158 74 V CA -0.343 61.842 62.300 -0.192 0.000 1.029 74 V CB 2.069 33.647 31.823 -0.408 0.000 1.057 74 V HN 0.381 nan 8.190 nan 0.000 0.436 75 T N 2.425 116.897 114.554 -0.135 0.000 2.743 75 T HA 0.606 4.957 4.350 0.001 0.000 0.292 75 T C -0.286 174.353 174.700 -0.102 0.000 0.972 75 T CA -0.187 61.854 62.100 -0.099 0.000 0.967 75 T CB 1.043 69.875 68.868 -0.060 0.000 0.926 75 T HN 0.726 nan 8.240 nan 0.000 0.459 76 V N 5.194 125.052 119.914 -0.093 0.000 2.439 76 V HA 0.579 4.700 4.120 0.001 0.000 0.282 76 V C 0.243 176.327 176.094 -0.016 0.000 1.039 76 V CA -0.642 61.629 62.300 -0.049 0.000 0.913 76 V CB 1.277 33.082 31.823 -0.030 0.000 0.983 76 V HN 0.765 nan 8.190 nan 0.000 0.460 77 V N 2.091 122.005 119.914 0.000 0.000 2.823 77 V HA 0.874 4.994 4.120 0.001 0.000 0.312 77 V C 0.544 176.645 176.094 0.012 0.000 1.072 77 V CA -0.211 62.091 62.300 0.003 0.000 0.937 77 V CB 1.724 33.547 31.823 -0.001 0.000 1.013 77 V HN 0.827 nan 8.190 nan 0.000 0.430 78 A N 2.498 125.324 122.820 0.010 0.000 2.251 78 A HA 0.555 4.875 4.320 0.001 0.000 0.209 78 A C 1.028 178.615 177.584 0.006 0.000 1.187 78 A CA 0.943 52.986 52.037 0.010 0.000 0.823 78 A CB -0.534 18.472 19.000 0.010 0.000 0.846 78 A HN 1.574 nan 8.150 nan 0.000 0.486 79 T N -5.392 109.166 114.554 0.006 0.000 2.792 79 T HA 0.506 4.857 4.350 0.001 0.000 0.303 79 T C 0.575 175.281 174.700 0.009 0.000 1.310 79 T CA -0.549 61.555 62.100 0.007 0.000 1.007 79 T CB 0.494 69.366 68.868 0.007 0.000 1.335 79 T HN -0.085 nan 8.240 nan 0.000 0.504 80 L N 0.359 121.589 121.223 0.012 0.000 2.156 80 L HA 0.082 4.423 4.340 0.001 0.000 0.208 80 L C 2.895 179.775 176.870 0.016 0.000 1.095 80 L CA 1.488 56.337 54.840 0.016 0.000 0.770 80 L CB -0.419 41.653 42.059 0.021 0.000 0.914 80 L HN 0.895 nan 8.230 nan 0.000 0.439 81 E N 0.424 120.633 120.200 0.014 0.000 2.077 81 E HA -0.248 4.102 4.350 0.001 0.000 0.193 81 E C 1.406 178.013 176.600 0.011 0.000 0.989 81 E CA 1.480 57.888 56.400 0.013 0.000 0.800 81 E CB 0.167 29.874 29.700 0.011 0.000 0.746 81 E HN 0.413 nan 8.360 nan 0.000 0.452 82 D N -0.172 120.233 120.400 0.008 0.000 2.269 82 D HA -0.045 4.596 4.640 0.001 0.000 0.208 82 D C 1.596 177.899 176.300 0.005 0.000 0.963 82 D CA 0.920 54.923 54.000 0.005 0.000 0.864 82 D CB -0.050 40.753 40.800 0.004 0.000 0.936 82 D HN 0.281 nan 8.370 nan 0.000 0.505 83 A N 0.535 123.359 122.820 0.008 0.000 1.897 83 A HA -0.099 4.222 4.320 0.001 0.000 0.215 83 A C 2.326 179.916 177.584 0.011 0.000 1.181 83 A CA 1.089 53.131 52.037 0.008 0.000 0.620 83 A CB -0.787 18.220 19.000 0.012 0.000 0.821 83 A HN 0.184 nan 8.150 nan 0.000 0.443 84 V N -0.129 119.794 119.914 0.015 0.000 2.515 84 V HA -0.164 3.957 4.120 0.001 0.000 0.250 84 V C 2.320 178.422 176.094 0.012 0.000 1.058 84 V CA 2.302 64.612 62.300 0.017 0.000 1.064 84 V CB -0.342 31.494 31.823 0.021 0.000 0.675 84 V HN 0.306 nan 8.190 nan 0.000 0.461 85 V N 0.725 120.644 119.914 0.009 0.000 2.307 85 V HA -0.161 3.960 4.120 0.001 0.000 0.245 85 V C 2.892 178.988 176.094 0.003 0.000 1.045 85 V CA 2.040 64.344 62.300 0.006 0.000 1.024 85 V CB -1.333 30.492 31.823 0.004 0.000 0.651 85 V HN 0.636 nan 8.190 nan 0.000 0.449 86 A N 0.144 122.964 122.820 0.001 0.000 1.978 86 A HA -0.141 4.180 4.320 0.001 0.000 0.220 86 A C 2.371 179.954 177.584 -0.002 0.000 1.170 86 A CA 1.974 54.008 52.037 -0.004 0.000 0.636 86 A CB -0.743 18.253 19.000 -0.008 0.000 0.810 86 A HN 0.604 nan 8.150 nan 0.000 0.448 87 A N -1.249 121.573 122.820 0.002 0.000 2.070 87 A HA 0.350 4.671 4.320 0.001 0.000 0.220 87 A C 1.914 179.500 177.584 0.003 0.000 1.159 87 A CA 1.688 53.727 52.037 0.004 0.000 0.656 87 A CB -1.291 17.715 19.000 0.010 0.000 0.800 87 A HN 2.156 nan 8.150 nan 0.000 0.453 88 G N -0.785 108.017 108.800 0.003 0.000 2.598 88 G HA2 -0.266 3.694 3.960 0.001 0.000 0.244 88 G HA3 -0.266 3.694 3.960 0.001 0.000 0.244 88 G C -0.271 174.633 174.900 0.006 0.000 1.302 88 G CA 0.186 45.288 45.100 0.003 0.000 0.903 88 G HN 0.555 nan 8.290 nan 0.000 0.575 89 D N 0.689 121.093 120.400 0.005 0.000 2.551 89 D HA 0.446 5.086 4.640 0.001 0.000 0.223 89 D C 0.775 177.080 176.300 0.008 0.000 1.144 89 D CA 0.653 54.657 54.000 0.007 0.000 1.025 89 D CB -0.075 40.729 40.800 0.006 0.000 1.085 89 D HN 1.050 nan 8.370 nan 0.000 0.506 90 V N -0.444 119.476 119.914 0.011 0.000 3.074 90 V HA 0.502 4.622 4.120 0.001 0.000 0.314 90 V C 0.949 177.055 176.094 0.019 0.000 1.117 90 V CA -0.725 61.583 62.300 0.012 0.000 1.014 90 V CB 2.042 33.871 31.823 0.009 0.000 1.057 90 V HN 0.151 nan 8.190 nan 0.000 0.438 91 E N 0.251 120.465 120.200 0.023 0.000 2.318 91 E HA 0.166 4.517 4.350 0.001 0.000 0.193 91 E C 0.352 176.978 176.600 0.043 0.000 0.998 91 E CA 0.735 57.154 56.400 0.032 0.000 0.859 91 E CB 0.553 30.273 29.700 0.033 0.000 0.812 91 E HN 0.814 nan 8.360 nan 0.000 0.492 92 E N 0.683 120.907 120.200 0.039 0.000 2.354 92 E HA 0.254 4.604 4.350 0.001 0.000 0.283 92 E C -1.780 174.837 176.600 0.028 0.000 0.938 92 E CA -0.722 55.707 56.400 0.050 0.000 0.777 92 E CB 1.287 31.031 29.700 0.073 0.000 1.222 92 E HN -0.025 nan 8.360 nan 0.000 0.423 93 L N 0.619 121.863 121.223 0.035 0.000 2.342 93 L HA 0.681 5.021 4.340 0.001 0.000 0.271 93 L C -0.741 176.139 176.870 0.016 0.000 1.008 93 L CA -0.824 54.027 54.840 0.018 0.000 0.818 93 L CB 1.447 43.523 42.059 0.028 0.000 1.296 93 L HN 0.429 nan 8.230 nan 0.000 0.427 94 M N 3.676 123.269 119.600 -0.012 0.000 2.114 94 M HA 0.479 4.960 4.480 0.001 0.000 0.332 94 M C -0.754 175.575 176.300 0.049 0.000 1.014 94 M CA -0.291 54.996 55.300 -0.023 0.000 0.956 94 M CB 1.421 33.941 32.600 -0.134 0.000 1.551 94 M HN 0.636 nan 8.290 nan 0.000 0.427 95 I N 5.160 125.797 120.570 0.112 0.000 2.337 95 I HA 0.150 4.321 4.170 0.001 0.000 0.291 95 I C 1.285 177.538 176.117 0.227 0.000 1.046 95 I CA -0.050 61.335 61.300 0.143 0.000 1.324 95 I CB 0.667 38.773 38.000 0.177 0.000 1.409 95 I HN 0.710 nan 8.210 nan 0.000 0.494 96 I N 3.707 124.380 120.570 0.173 0.000 3.891 96 I HA 0.580 4.750 4.170 0.001 0.000 0.331 96 I C 0.746 176.888 176.117 0.041 0.000 1.406 96 I CA -0.220 61.236 61.300 0.261 0.000 1.139 96 I CB -0.306 37.909 38.000 0.359 0.000 1.056 96 I HN 0.693 nan 8.210 nan 0.000 0.399 97 G N 0.490 109.054 108.800 -0.395 0.000 2.685 97 G HA2 0.053 4.014 3.960 0.001 0.000 0.387 97 G HA3 0.053 4.014 3.960 0.001 0.000 0.387 97 G C -0.098 174.511 174.900 -0.486 0.000 1.324 97 G CA -0.551 43.857 45.100 -1.154 0.000 0.878 97 G HN 0.665 nan 8.290 nan 0.000 0.527 98 G N -1.679 106.880 108.800 -0.401 0.000 3.075 98 G HA2 0.733 4.693 3.960 0.001 0.000 0.156 98 G HA3 0.733 4.693 3.960 0.001 0.000 0.156 98 G C 1.618 176.320 174.900 -0.330 0.000 1.403 98 G CA 1.445 46.311 45.100 -0.391 0.000 1.033 98 G HN 1.978 nan 8.290 nan 0.000 0.589 99 A N -0.705 122.111 122.820 -0.006 0.000 1.898 99 A HA -0.024 4.297 4.320 0.001 0.000 0.216 99 A C 2.587 180.215 177.584 0.074 0.000 1.181 99 A CA 3.076 55.211 52.037 0.163 0.000 0.620 99 A CB -1.406 17.706 19.000 0.188 0.000 0.819 99 A HN 1.004 nan 8.150 nan 0.000 0.442 100 T N -1.312 113.250 114.554 0.013 0.000 2.759 100 T HA -0.141 4.210 4.350 0.001 0.000 0.269 100 T C 1.732 176.427 174.700 -0.008 0.000 1.042 100 T CA 1.641 63.747 62.100 0.010 0.000 1.140 100 T CB -0.457 68.409 68.868 -0.003 0.000 0.864 100 T HN 0.213 nan 8.240 nan 0.000 0.455 101 I N 0.042 120.567 120.570 -0.075 0.000 2.286 101 I HA 0.011 4.181 4.170 0.001 0.000 0.245 101 I C 2.433 178.549 176.117 -0.001 0.000 1.104 101 I CA 0.942 62.198 61.300 -0.073 0.000 1.397 101 I CB -1.643 36.266 38.000 -0.151 0.000 1.072 101 I HN 0.193 nan 8.210 nan 0.000 0.417 102 Y N 1.829 122.128 120.300 -0.001 0.000 2.165 102 Y HA -0.211 4.339 4.550 0.001 0.000 0.286 102 Y C 2.479 178.321 175.900 -0.096 0.000 1.155 102 Y CA 1.202 59.254 58.100 -0.079 0.000 1.164 102 Y CB -1.507 36.807 38.460 -0.244 0.000 0.978 102 Y HN 0.338 nan 8.280 nan 0.000 0.513 103 N N -0.250 118.508 118.700 0.096 0.000 2.043 103 N HA -0.242 4.499 4.740 0.001 0.000 0.193 103 N C 1.755 177.313 175.510 0.080 0.000 1.037 103 N CA 1.397 54.486 53.050 0.066 0.000 0.851 103 N CB -0.302 38.222 38.487 0.062 0.000 1.027 103 N HN 0.491 nan 8.380 nan 0.000 0.422 104 Q N -0.151 119.690 119.800 0.068 0.000 2.167 104 Q HA -0.046 4.294 4.340 0.001 0.000 0.202 104 Q C 1.800 177.847 176.000 0.080 0.000 0.970 104 Q CA 0.993 56.834 55.803 0.064 0.000 0.855 104 Q CB 0.105 28.869 28.738 0.043 0.000 0.911 104 Q HN 0.506 nan 8.270 nan 0.000 0.438 105 C N -0.361 118.998 119.300 0.099 0.000 2.780 105 C HA 0.116 4.577 4.460 0.001 0.000 0.267 105 C C 2.256 177.335 174.990 0.148 0.000 1.266 105 C CA -0.585 58.502 59.018 0.116 0.000 1.709 105 C CB -0.713 27.104 27.740 0.128 0.000 1.975 105 C HN 0.480 nan 8.230 nan 0.000 0.582 106 L N 2.953 124.277 121.223 0.169 0.000 1.997 106 L HA -0.198 4.143 4.340 0.001 0.000 0.216 106 L C 2.584 179.584 176.870 0.216 0.000 1.074 106 L CA 2.675 57.660 54.840 0.243 0.000 0.763 106 L CB -0.913 41.310 42.059 0.273 0.000 0.890 106 L HN 0.296 nan 8.230 nan 0.000 0.434 107 A N -1.088 121.813 122.820 0.135 0.000 2.024 107 A HA -0.044 4.277 4.320 0.001 0.000 0.220 107 A C 2.179 179.700 177.584 -0.105 0.000 1.164 107 A CA 1.790 53.777 52.037 -0.084 0.000 0.643 107 A CB -0.963 18.046 19.000 0.015 0.000 0.806 107 A HN 0.634 nan 8.150 nan 0.000 0.451 108 A N -1.264 121.564 122.820 0.012 0.000 2.348 108 A HA 0.655 4.976 4.320 0.001 0.000 0.224 108 A C 1.126 178.755 177.584 0.074 0.000 1.227 108 A CA 0.576 52.625 52.037 0.020 0.000 0.885 108 A CB -0.531 18.491 19.000 0.037 0.000 0.933 108 A HN 0.925 nan 8.150 nan 0.000 0.506 109 A N 0.332 123.242 122.820 0.151 0.000 2.488 109 A HA 0.369 4.690 4.320 0.001 0.000 0.249 109 A C 0.496 178.240 177.584 0.267 0.000 1.083 109 A CA 0.048 52.236 52.037 0.251 0.000 0.768 109 A CB 0.195 19.419 19.000 0.374 0.000 1.017 109 A HN 0.356 nan 8.150 nan 0.000 0.496 110 D N 1.354 121.894 120.400 0.233 0.000 2.216 110 D HA 0.054 4.695 4.640 0.001 0.000 0.208 110 D C 0.530 177.022 176.300 0.320 0.000 0.960 110 D CA 1.094 55.218 54.000 0.206 0.000 0.861 110 D CB 0.314 41.199 40.800 0.142 0.000 0.985 110 D HN 0.616 nan 8.370 nan 0.000 0.493 111 R N -0.197 120.494 120.500 0.317 0.000 2.808 111 R HA 0.641 4.982 4.340 0.001 0.000 0.272 111 R C -0.920 175.490 176.300 0.185 0.000 0.995 111 R CA -0.636 55.621 56.100 0.261 0.000 0.917 111 R CB 2.396 32.805 30.300 0.182 0.000 1.217 111 R HN -0.141 nan 8.270 nan 0.000 0.471 112 L N 2.563 123.763 121.223 -0.038 0.000 2.372 112 L HA 0.439 4.780 4.340 0.001 0.000 0.274 112 L C -1.305 175.462 176.870 -0.172 0.000 0.988 112 L CA -0.796 53.950 54.840 -0.157 0.000 0.833 112 L CB 1.408 43.113 42.059 -0.589 0.000 1.236 112 L HN 0.538 nan 8.230 nan 0.000 0.410 113 Y N 4.563 124.772 120.300 -0.152 0.000 2.594 113 Y HA 0.430 4.980 4.550 0.001 0.000 0.342 113 Y C -0.003 175.752 175.900 -0.242 0.000 1.010 113 Y CA -0.301 57.752 58.100 -0.078 0.000 1.270 113 Y CB 0.507 39.079 38.460 0.187 0.000 1.125 113 Y HN 0.336 nan 8.280 nan 0.000 0.513 114 L N 2.875 123.829 121.223 -0.450 0.000 2.317 114 L HA 0.600 4.941 4.340 0.001 0.000 0.281 114 L C -0.015 176.539 176.870 -0.527 0.000 1.024 114 L CA -0.590 53.889 54.840 -0.602 0.000 0.810 114 L CB 1.865 43.397 42.059 -0.879 0.000 1.240 114 L HN 0.344 nan 8.230 nan 0.000 0.427 115 T N 0.596 114.913 114.554 -0.395 0.000 2.786 115 T HA 0.386 4.737 4.350 0.001 0.000 0.283 115 T C -0.744 173.741 174.700 -0.359 0.000 0.992 115 T CA -0.595 61.407 62.100 -0.163 0.000 0.954 115 T CB 0.504 69.379 68.868 0.012 0.000 0.934 115 T HN 0.388 nan 8.240 nan 0.000 0.440 116 H N 2.209 121.259 119.070 -0.033 0.000 2.519 116 H HA 0.500 5.057 4.556 0.001 0.000 0.316 116 H C -0.088 175.206 175.328 -0.057 0.000 1.065 116 H CA -0.503 55.501 56.048 -0.074 0.000 1.264 116 H CB 0.697 30.436 29.762 -0.039 0.000 1.413 116 H HN 0.467 nan 8.280 nan 0.000 0.465 117 I N 2.674 123.179 120.570 -0.108 0.000 2.336 117 I HA 0.103 4.274 4.170 0.001 0.000 0.292 117 I C 0.217 176.247 176.117 -0.144 0.000 0.991 117 I CA -0.445 60.733 61.300 -0.203 0.000 1.227 117 I CB 1.297 38.902 38.000 -0.658 0.000 1.366 117 I HN 0.568 nan 8.210 nan 0.000 0.466 118 E N 6.928 127.098 120.200 -0.050 0.000 1.795 118 E HA 0.277 4.628 4.350 0.001 0.000 0.261 118 E C -0.977 175.573 176.600 -0.085 0.000 1.238 118 E CA -0.067 56.316 56.400 -0.029 0.000 1.001 118 E CB 0.355 30.071 29.700 0.026 0.000 1.065 118 E HN 0.258 nan 8.360 nan 0.000 0.418 119 L N 1.730 122.872 121.223 -0.134 0.000 2.666 119 L HA 0.215 4.555 4.340 0.001 0.000 0.259 119 L C -0.993 175.827 176.870 -0.082 0.000 0.919 119 L CA -0.321 54.418 54.840 -0.169 0.000 0.927 119 L CB 2.223 44.023 42.059 -0.432 0.000 1.423 119 L HN 0.180 nan 8.230 nan 0.000 0.426 120 T N 0.622 115.163 114.554 -0.021 0.000 2.772 120 T HA 0.749 5.100 4.350 0.001 0.000 0.288 120 T C -0.260 174.465 174.700 0.042 0.000 0.994 120 T CA -0.312 61.804 62.100 0.027 0.000 0.951 120 T CB 1.267 70.160 68.868 0.041 0.000 0.933 120 T HN 0.813 nan 8.240 nan 0.000 0.447 121 T N 1.647 116.241 114.554 0.066 0.000 2.864 121 T HA 0.414 4.765 4.350 0.001 0.000 0.299 121 T C -0.981 173.763 174.700 0.075 0.000 1.166 121 T CA -0.736 61.409 62.100 0.074 0.000 1.007 121 T CB 2.004 70.930 68.868 0.097 0.000 1.219 121 T HN 0.864 nan 8.240 nan 0.000 0.506 122 E N 0.700 120.933 120.200 0.055 0.000 2.392 122 E HA 0.493 4.843 4.350 0.001 0.000 0.264 122 E C -0.153 176.428 176.600 -0.031 0.000 1.024 122 E CA -0.228 56.200 56.400 0.045 0.000 0.903 122 E CB 0.275 29.998 29.700 0.037 0.000 0.963 122 E HN 0.788 nan 8.360 nan 0.000 0.432 123 G N 2.123 110.874 108.800 -0.082 0.000 2.690 123 G HA2 0.291 4.252 3.960 0.001 0.000 0.291 123 G HA3 0.291 4.252 3.960 0.001 0.000 0.291 123 G C -0.900 173.686 174.900 -0.522 0.000 1.403 123 G CA -0.350 44.522 45.100 -0.379 0.000 0.864 123 G HN 0.641 nan 8.290 nan 0.000 0.480 124 D N -1.773 118.251 120.400 -0.627 0.000 2.556 124 D HA 0.190 4.830 4.640 0.001 0.000 0.237 124 D C 0.391 176.453 176.300 -0.396 0.000 1.296 124 D CA 0.188 53.967 54.000 -0.369 0.000 0.807 124 D CB 0.375 41.123 40.800 -0.088 0.000 1.084 124 D HN 0.570 nan 8.370 nan 0.000 0.510 125 T N -3.170 110.890 114.554 -0.825 0.000 2.993 125 T HA 0.543 4.893 4.350 0.001 0.000 0.312 125 T C -1.234 173.193 174.700 -0.454 0.000 1.115 125 T CA -0.786 61.132 62.100 -0.303 0.000 1.027 125 T CB 1.435 70.233 68.868 -0.117 0.000 1.116 125 T HN 0.115 nan 8.240 nan 0.000 0.464 126 W N 1.799 123.180 121.300 0.135 0.000 2.936 126 W HA 0.560 5.221 4.660 0.001 0.000 0.338 126 W C -0.625 176.028 176.519 0.224 0.000 1.121 126 W CA -1.511 55.939 57.345 0.176 0.000 1.209 126 W CB 1.998 31.538 29.460 0.134 0.000 1.420 126 W HN 0.673 nan 8.180 nan 0.000 0.516 127 F N 5.214 125.348 119.950 0.306 0.000 2.450 127 F HA 0.252 4.780 4.527 0.001 0.000 0.339 127 F C -1.372 174.574 175.800 0.242 0.000 1.146 127 F CA -1.554 56.553 58.000 0.179 0.000 1.267 127 F CB 0.329 39.338 39.000 0.015 0.000 1.178 127 F HN -0.058 nan 8.300 nan 0.000 0.585 128 P HA -0.038 nan 4.420 nan 0.000 0.273 128 P C -1.035 176.367 177.300 0.169 0.000 1.250 128 P CA -0.176 62.881 63.100 -0.070 0.000 0.793 128 P CB 0.495 32.096 31.700 -0.166 0.000 1.011 129 D N 0.481 120.950 120.400 0.116 0.000 2.608 129 D HA -0.018 4.622 4.640 0.001 0.000 0.224 129 D C 1.085 177.427 176.300 0.069 0.000 1.123 129 D CA -0.372 53.668 54.000 0.067 0.000 1.030 129 D CB -0.974 39.810 40.800 -0.027 0.000 1.093 129 D HN 0.247 nan 8.370 nan 0.000 0.497 130 Y N 0.467 120.889 120.300 0.203 0.000 2.403 130 Y HA 0.015 4.566 4.550 0.001 0.000 0.291 130 Y C 1.350 177.506 175.900 0.427 0.000 1.143 130 Y CA 0.709 59.021 58.100 0.354 0.000 1.257 130 Y CB -0.559 38.072 38.460 0.285 0.000 0.984 130 Y HN 0.188 nan 8.280 nan 0.000 0.550 131 E N 1.023 120.969 120.200 -0.425 0.000 2.515 131 E HA -0.165 4.186 4.350 0.001 0.000 0.201 131 E C 1.719 178.288 176.600 -0.052 0.000 1.071 131 E CA 0.724 56.998 56.400 -0.211 0.000 0.880 131 E CB -0.120 29.360 29.700 -0.367 0.000 0.828 131 E HN 0.876 nan 8.360 nan 0.000 0.540 132 Q N -0.445 119.279 119.800 -0.127 0.000 2.435 132 Q HA -0.059 4.281 4.340 0.001 0.000 0.207 132 Q C -0.034 175.803 176.000 -0.271 0.000 0.956 132 Q CA 0.686 56.337 55.803 -0.253 0.000 0.917 132 Q CB 0.024 28.514 28.738 -0.415 0.000 0.997 132 Q HN 0.144 nan 8.270 nan 0.000 0.497 133 Y N 1.034 121.422 120.300 0.147 0.000 2.602 133 Y HA 0.382 4.934 4.550 0.002 0.000 0.330 133 Y C -0.323 175.524 175.900 -0.088 0.000 1.114 133 Y CA -2.001 56.096 58.100 -0.005 0.000 1.182 133 Y CB 1.137 39.558 38.460 -0.065 0.000 1.305 133 Y HN -0.029 nan 8.280 nan 0.000 0.502 134 N N 0.456 119.082 118.700 -0.124 0.000 2.438 134 N HA 0.396 5.136 4.740 0.001 0.000 0.282 134 N C -1.680 173.589 175.510 -0.401 0.000 1.037 134 N CA -0.508 52.465 53.050 -0.129 0.000 0.942 134 N CB 0.987 39.428 38.487 -0.078 0.000 1.136 134 N HN 0.408 nan 8.380 nan 0.000 0.481 135 W N 0.435 121.808 121.300 0.122 0.000 3.029 135 W HA 0.357 5.017 4.660 0.000 0.000 0.339 135 W C -0.788 175.773 176.519 0.070 0.000 1.198 135 W CA -0.806 56.605 57.345 0.110 0.000 1.148 135 W CB 1.259 30.817 29.460 0.163 0.000 1.451 135 W HN 0.330 nan 8.180 nan 0.000 0.564 136 Q N 0.647 120.630 119.800 0.304 0.000 2.274 136 Q HA 0.384 4.725 4.340 0.001 0.000 0.268 136 Q C -0.965 175.120 176.000 0.140 0.000 1.015 136 Q CA -0.901 55.004 55.803 0.170 0.000 0.775 136 Q CB 2.459 31.258 28.738 0.101 0.000 1.256 136 Q HN 0.520 nan 8.270 nan 0.000 0.442 137 E N 4.191 124.448 120.200 0.095 0.000 2.299 137 E HA 0.064 4.415 4.350 0.001 0.000 0.272 137 E C 0.399 177.020 176.600 0.034 0.000 1.043 137 E CA -0.056 56.370 56.400 0.044 0.000 0.895 137 E CB 0.591 30.308 29.700 0.028 0.000 1.011 137 E HN 0.822 nan 8.360 nan 0.000 0.432 138 I N 1.244 121.824 120.570 0.017 0.000 3.645 138 I HA 0.232 4.403 4.170 0.001 0.000 0.300 138 I C 0.018 176.158 176.117 0.039 0.000 1.260 138 I CA -0.195 61.120 61.300 0.025 0.000 1.365 138 I CB 0.006 38.017 38.000 0.018 0.000 1.077 138 I HN 0.400 nan 8.210 nan 0.000 0.439 139 E N 0.829 121.054 120.200 0.042 0.000 2.407 139 E HA 0.514 4.864 4.350 0.001 0.000 0.279 139 E C -1.327 175.365 176.600 0.154 0.000 1.012 139 E CA -0.920 55.545 56.400 0.109 0.000 0.800 139 E CB 1.526 31.311 29.700 0.142 0.000 1.276 139 E HN 0.334 nan 8.360 nan 0.000 0.452 140 H N 0.004 119.127 119.070 0.089 0.000 3.012 140 H HA 0.683 5.240 4.556 0.001 0.000 0.367 140 H C -1.788 173.617 175.328 0.129 0.000 1.211 140 H CA -0.535 55.571 56.048 0.095 0.000 1.139 140 H CB 2.402 32.179 29.762 0.025 0.000 1.838 140 H HN 0.535 nan 8.280 nan 0.000 0.550 141 E N 1.873 121.657 120.200 -0.693 0.000 2.354 141 E HA 0.357 4.708 4.350 0.001 0.000 0.283 141 E C -1.651 174.543 176.600 -0.676 0.000 0.938 141 E CA -0.570 55.455 56.400 -0.625 0.000 0.777 141 E CB 2.372 31.953 29.700 -0.199 0.000 1.222 141 E HN 0.510 nan 8.360 nan 0.000 0.423 142 S N 2.923 118.215 115.700 -0.680 0.000 2.501 142 S HA 0.689 5.160 4.470 0.001 0.000 0.301 142 S C -1.519 172.690 174.600 -0.651 0.000 1.096 142 S CA -0.380 57.573 58.200 -0.412 0.000 1.063 142 S CB 0.266 63.372 63.200 -0.157 0.000 1.042 142 S HN 0.383 nan 8.310 nan 0.000 0.494 143 Y N 1.851 121.903 120.300 -0.412 0.000 2.332 143 Y HA 0.535 5.085 4.550 0.001 0.000 0.326 143 Y C 0.407 176.076 175.900 -0.385 0.000 0.978 143 Y CA -0.881 56.914 58.100 -0.508 0.000 1.205 143 Y CB 1.182 39.025 38.460 -1.028 0.000 1.131 143 Y HN 0.772 nan 8.280 nan 0.000 0.462 144 A N 2.402 125.160 122.820 -0.103 0.000 2.477 144 A HA 0.625 4.945 4.320 0.001 0.000 0.246 144 A C 0.537 178.115 177.584 -0.009 0.000 1.078 144 A CA -0.121 51.887 52.037 -0.048 0.000 0.770 144 A CB -0.071 18.907 19.000 -0.038 0.000 1.011 144 A HN 0.912 nan 8.150 nan 0.000 0.494 145 A N 2.803 125.636 122.820 0.021 0.000 2.565 145 A HA 0.434 4.755 4.320 0.001 0.000 0.237 145 A C 0.325 177.924 177.584 0.025 0.000 1.053 145 A CA 0.685 52.750 52.037 0.047 0.000 0.755 145 A CB -0.266 18.758 19.000 0.040 0.000 0.980 145 A HN 1.079 nan 8.150 nan 0.000 0.506 146 D N 0.201 120.619 120.400 0.030 0.000 2.837 146 D HA 0.295 4.936 4.640 0.001 0.000 0.294 146 D C 0.594 176.900 176.300 0.009 0.000 1.158 146 D CA 0.004 54.015 54.000 0.019 0.000 1.073 146 D CB -0.113 40.704 40.800 0.029 0.000 1.419 146 D HN 0.292 nan 8.370 nan 0.000 0.584 147 D N -0.192 120.214 120.400 0.010 0.000 2.205 147 D HA -0.245 4.396 4.640 0.001 0.000 0.190 147 D C 1.213 177.516 176.300 0.006 0.000 1.002 147 D CA 2.123 56.127 54.000 0.007 0.000 0.848 147 D CB 0.017 40.823 40.800 0.011 0.000 0.975 147 D HN 0.446 nan 8.370 nan 0.000 0.449 148 K N -0.628 119.779 120.400 0.012 0.000 2.444 148 K HA 0.123 4.444 4.320 0.001 0.000 0.193 148 K C -0.034 176.562 176.600 -0.007 0.000 1.024 148 K CA 0.106 56.398 56.287 0.009 0.000 1.077 148 K CB 0.222 32.729 32.500 0.012 0.000 0.833 148 K HN 0.171 nan 8.250 nan 0.000 0.517 149 N N 1.725 120.427 118.700 0.004 0.000 2.690 149 N HA 0.083 4.824 4.740 0.001 0.000 0.255 149 N C -2.442 173.064 175.510 -0.007 0.000 1.195 149 N CA -0.983 52.075 53.050 0.013 0.000 0.790 149 N CB 1.631 40.177 38.487 0.098 0.000 1.216 149 N HN -0.059 nan 8.380 nan 0.000 0.528 150 P HA -0.083 nan 4.420 nan 0.000 0.242 150 P C -0.655 176.415 177.300 -0.384 0.000 1.198 150 P CA 0.898 63.845 63.100 -0.256 0.000 0.756 150 P CB 0.017 31.515 31.700 -0.336 0.000 0.911 151 H N -0.928 118.184 119.070 0.069 0.000 2.717 151 H HA 0.325 4.882 4.556 0.001 0.000 0.366 151 H C 0.371 175.777 175.328 0.131 0.000 1.132 151 H CA -1.016 55.068 56.048 0.061 0.000 1.180 151 H CB 1.071 30.827 29.762 -0.010 0.000 1.678 151 H HN -0.148 nan 8.280 nan 0.000 0.537 152 N N 1.987 120.815 118.700 0.214 0.000 2.525 152 N HA 0.106 4.847 4.740 0.001 0.000 0.271 152 N C -0.955 174.681 175.510 0.211 0.000 1.194 152 N CA 0.114 53.245 53.050 0.135 0.000 0.964 152 N CB 0.888 39.416 38.487 0.069 0.000 1.126 152 N HN 0.558 nan 8.380 nan 0.000 0.452 153 Y N -1.843 118.499 120.300 0.070 0.000 2.581 153 Y HA 0.559 5.109 4.550 0.001 0.000 0.337 153 Y C -0.843 175.152 175.900 0.158 0.000 1.108 153 Y CA -1.347 56.784 58.100 0.052 0.000 1.033 153 Y CB 1.316 39.752 38.460 -0.041 0.000 1.318 153 Y HN 0.398 nan 8.280 nan 0.000 0.459 154 R N 2.810 123.483 120.500 0.289 0.000 2.561 154 R HA 0.581 4.922 4.340 0.001 0.000 0.297 154 R C -2.144 174.347 176.300 0.318 0.000 0.969 154 R CA -0.745 55.499 56.100 0.240 0.000 0.879 154 R CB 1.403 31.823 30.300 0.200 0.000 1.178 154 R HN 0.788 nan 8.270 nan 0.000 0.445 155 F N 2.767 122.816 119.950 0.166 0.000 2.394 155 F HA 0.491 5.018 4.527 0.001 0.000 0.340 155 F C -0.697 175.152 175.800 0.082 0.000 1.105 155 F CA -0.000 58.075 58.000 0.126 0.000 1.124 155 F CB 1.770 40.875 39.000 0.176 0.000 1.145 155 F HN 0.409 nan 8.300 nan 0.000 0.505 156 S N 7.108 122.254 115.700 -0.923 0.000 2.733 156 S HA 0.525 4.996 4.470 0.001 0.000 0.294 156 S C -1.845 172.188 174.600 -0.946 0.000 1.149 156 S CA -0.705 57.121 58.200 -0.623 0.000 1.034 156 S CB 0.831 63.934 63.200 -0.161 0.000 1.015 156 S HN 0.744 nan 8.310 nan 0.000 0.486 157 L N 6.912 127.722 121.223 -0.688 0.000 2.259 157 L HA 0.607 4.948 4.340 0.001 0.000 0.288 157 L C -1.195 175.513 176.870 -0.270 0.000 1.051 157 L CA -0.196 54.331 54.840 -0.522 0.000 0.824 157 L CB 0.385 42.265 42.059 -0.297 0.000 1.206 157 L HN 0.682 nan 8.230 nan 0.000 0.429 158 L N 4.198 125.269 121.223 -0.255 0.000 2.334 158 L HA 0.555 4.896 4.340 0.001 0.000 0.275 158 L C 0.027 176.969 176.870 0.121 0.000 1.036 158 L CA -0.521 54.288 54.840 -0.052 0.000 0.807 158 L CB 1.625 43.591 42.059 -0.155 0.000 1.231 158 L HN 0.561 nan 8.230 nan 0.000 0.438 159 E N 1.569 121.940 120.200 0.284 0.000 2.187 159 E HA 0.306 4.657 4.350 0.001 0.000 0.268 159 E C -0.890 175.954 176.600 0.408 0.000 0.896 159 E CA -1.104 55.476 56.400 0.299 0.000 0.766 159 E CB 1.978 31.763 29.700 0.142 0.000 1.142 159 E HN 0.287 nan 8.360 nan 0.000 0.408 160 R N 2.275 122.945 120.500 0.284 0.000 2.522 160 R HA 0.163 4.504 4.340 0.001 0.000 0.284 160 R C -1.077 175.097 176.300 -0.209 0.000 1.032 160 R CA 0.257 56.186 56.100 -0.286 0.000 1.049 160 R CB 0.313 30.378 30.300 -0.392 0.000 0.956 160 R HN 0.248 nan 8.270 nan 0.000 0.422 161 V N 0.000 119.727 119.914 -0.311 0.000 2.409 161 V HA 0.000 4.121 4.120 0.001 0.000 0.244 161 V CA 0.000 62.200 62.300 -0.167 0.000 1.235 161 V CB 0.000 31.772 31.823 -0.085 0.000 1.184 161 V HN 0.000 nan 8.190 nan 0.000 0.556