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 1lhg_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.148 176.117 0.051 0.000 1.063 16 I CA 0.000 61.331 61.300 0.051 0.000 1.566 16 I CB 0.000 38.014 38.000 0.023 0.000 1.214 17 V N 4.491 124.442 119.914 0.061 0.000 2.448 17 V HA 0.536 4.620 4.120 -0.060 0.000 0.295 17 V C 0.340 176.469 176.094 0.060 0.000 1.025 17 V CA -0.427 61.906 62.300 0.056 0.000 0.859 17 V CB 1.555 33.412 31.823 0.058 0.000 0.988 17 V HN 0.873 nan 8.190 nan 0.000 0.431 18 E N 1.392 121.619 120.200 0.045 0.000 2.694 18 E HA -0.160 4.154 4.350 -0.060 0.000 0.272 18 E C 0.464 177.090 176.600 0.044 0.000 1.040 18 E CA 1.064 57.489 56.400 0.041 0.000 0.809 18 E CB -1.326 28.401 29.700 0.046 0.000 1.389 18 E HN 1.030 nan 8.360 nan 0.000 0.413 19 G N -0.821 108.001 108.800 0.036 0.000 2.828 19 G HA2 0.736 4.660 3.960 -0.060 0.000 0.244 19 G HA3 0.736 4.660 3.960 -0.060 0.000 0.244 19 G C -0.233 174.674 174.900 0.011 0.000 1.365 19 G CA 0.218 45.334 45.100 0.026 0.000 1.041 19 G HN 0.105 nan 8.290 nan 0.000 0.560 20 S N -1.236 114.463 115.700 -0.001 0.000 2.685 20 S HA 0.462 4.896 4.470 -0.060 0.000 0.282 20 S C -1.678 172.910 174.600 -0.020 0.000 1.159 20 S CA -0.698 57.500 58.200 -0.004 0.000 0.833 20 S CB 1.796 64.998 63.200 0.003 0.000 1.151 20 S HN 0.469 nan 8.310 nan 0.000 0.485 21 D N 2.005 122.399 120.400 -0.009 0.000 2.417 21 D HA 0.457 5.061 4.640 -0.060 0.000 0.250 21 D C 0.167 176.469 176.300 0.003 0.000 1.166 21 D CA 0.351 54.346 54.000 -0.008 0.000 0.881 21 D CB 0.606 41.421 40.800 0.025 0.000 1.164 21 D HN 0.682 nan 8.370 nan 0.000 0.467 22 A N 3.454 126.267 122.820 -0.013 0.000 2.407 22 A HA 0.148 4.432 4.320 -0.060 0.000 0.248 22 A C 0.611 178.246 177.584 0.085 0.000 1.082 22 A CA -0.407 51.627 52.037 -0.006 0.000 0.785 22 A CB 0.278 19.234 19.000 -0.074 0.000 1.020 22 A HN 0.538 nan 8.150 nan 0.000 0.489 23 E N 1.137 121.341 120.200 0.006 0.000 2.392 23 E HA 0.134 4.448 4.350 -0.060 0.000 0.256 23 E C -0.243 176.317 176.600 -0.068 0.000 1.145 23 E CA -0.465 55.923 56.400 -0.020 0.000 0.929 23 E CB 0.497 30.171 29.700 -0.043 0.000 0.998 23 E HN 0.465 nan 8.360 nan 0.000 0.442 24 I N 1.593 122.076 120.570 -0.145 0.000 2.587 24 I HA -0.026 4.108 4.170 -0.060 0.000 0.284 24 I C 1.302 177.372 176.117 -0.079 0.000 1.134 24 I CA 0.877 62.054 61.300 -0.204 0.000 1.410 24 I CB -0.537 37.338 38.000 -0.208 0.000 1.392 24 I HN 0.894 nan 8.210 nan 0.000 0.545 25 G N 5.794 114.572 108.800 -0.036 0.000 2.246 25 G HA2 -0.307 3.616 3.960 -0.060 0.000 0.273 25 G HA3 -0.307 3.616 3.960 -0.060 0.000 0.273 25 G C 0.806 175.580 174.900 -0.210 0.000 1.055 25 G CA 0.545 45.619 45.100 -0.043 0.000 0.851 25 G HN 0.690 nan 8.290 nan 0.000 0.500 26 M N -0.580 118.878 119.600 -0.238 0.000 2.476 26 M HA 0.229 4.672 4.480 -0.060 0.000 0.262 26 M C 0.728 176.662 176.300 -0.610 0.000 1.111 26 M CA 1.305 56.406 55.300 -0.333 0.000 1.127 26 M CB 0.414 32.884 32.600 -0.217 0.000 1.376 26 M HN 0.167 nan 8.290 nan 0.000 0.465 27 S N 1.107 116.395 115.700 -0.687 0.000 2.204 27 S HA 0.289 4.723 4.470 -0.060 0.000 0.147 27 S C -2.054 171.919 174.600 -1.046 0.000 1.711 27 S CA -0.982 56.532 58.200 -1.143 0.000 1.274 27 S CB 1.018 63.810 63.200 -0.679 0.000 1.257 27 S HN 0.229 nan 8.310 nan 0.000 0.404 28 P HA -0.061 nan 4.420 nan 0.000 0.222 28 P C 0.918 178.071 177.300 -0.244 0.000 1.147 28 P CA 0.890 63.703 63.100 -0.479 0.000 0.790 28 P CB -0.194 31.318 31.700 -0.314 0.000 0.780 29 W N -0.415 120.869 121.300 -0.026 0.000 2.737 29 W HA 0.288 4.917 4.660 -0.051 0.000 0.262 29 W C 0.774 177.315 176.519 0.037 0.000 1.282 29 W CA -0.431 56.908 57.345 -0.010 0.000 1.386 29 W CB -1.758 27.680 29.460 -0.037 0.000 1.099 29 W HN -0.162 nan 8.180 nan 0.000 0.621 30 Q N 2.376 122.200 119.800 0.040 0.000 2.269 30 Q HA 0.208 4.512 4.340 -0.060 0.000 0.300 30 Q C -0.655 175.488 176.000 0.238 0.000 1.070 30 Q CA 0.526 56.404 55.803 0.124 0.000 0.957 30 Q CB 0.627 29.320 28.738 -0.075 0.000 1.131 30 Q HN 0.145 nan 8.270 nan 0.000 0.377 31 V N 5.276 125.367 119.914 0.295 0.000 3.001 31 V HA 0.507 4.591 4.120 -0.060 0.000 0.314 31 V C -0.393 175.920 176.094 0.365 0.000 1.099 31 V CA -1.008 61.465 62.300 0.288 0.000 0.989 31 V CB 2.004 33.959 31.823 0.219 0.000 1.040 31 V HN 0.963 nan 8.190 nan 0.000 0.434 32 M N 3.565 123.304 119.600 0.232 0.000 2.294 32 M HA 0.582 5.026 4.480 -0.060 0.000 0.335 32 M C -1.714 174.674 176.300 0.147 0.000 1.079 32 M CA -0.566 54.830 55.300 0.160 0.000 0.982 32 M CB 1.330 33.831 32.600 -0.166 0.000 1.651 32 M HN 0.558 nan 8.290 nan 0.000 0.437 33 L N 5.584 126.908 121.223 0.168 0.000 2.281 33 L HA 0.437 4.741 4.340 -0.060 0.000 0.285 33 L C -1.240 175.744 176.870 0.190 0.000 1.074 33 L CA -0.203 54.727 54.840 0.149 0.000 0.817 33 L CB 0.696 42.820 42.059 0.109 0.000 1.168 33 L HN 0.663 nan 8.230 nan 0.000 0.434 34 F N 4.449 124.398 119.950 -0.002 0.000 2.540 34 F HA 0.568 5.071 4.527 -0.041 0.000 0.317 34 F C 0.225 176.018 175.800 -0.011 0.000 1.104 34 F CA -0.729 57.260 58.000 -0.019 0.000 0.913 34 F CB 1.283 40.260 39.000 -0.038 0.000 1.170 34 F HN 0.460 nan 8.300 nan 0.000 0.450 35 R N 1.347 121.536 120.500 -0.519 0.000 2.936 35 R HA 0.662 4.966 4.340 -0.060 0.000 0.218 35 R C -0.791 175.255 176.300 -0.423 0.000 1.528 35 R CA -0.765 55.134 56.100 -0.335 0.000 1.005 35 R CB -0.083 30.081 30.300 -0.226 0.000 2.099 35 R HN 0.489 nan 8.270 nan 0.000 0.527 36 S N 2.485 118.125 115.700 -0.100 0.000 2.571 36 S HA 0.124 4.558 4.470 -0.060 0.000 0.297 36 S C -1.807 172.735 174.600 -0.097 0.000 1.234 36 S CA -0.801 57.346 58.200 -0.087 0.000 1.120 36 S CB -0.178 62.990 63.200 -0.053 0.000 0.923 36 S HN 0.436 nan 8.310 nan 0.000 0.504 37 P HA 0.179 nan 4.420 nan 0.000 0.292 37 P C -0.717 176.453 177.300 -0.216 0.000 1.287 37 P CA -0.668 62.361 63.100 -0.120 0.000 0.800 37 P CB 0.586 32.233 31.700 -0.088 0.000 0.945 38 Q N 2.788 122.459 119.800 -0.215 0.000 2.264 38 Q HA 0.036 4.340 4.340 -0.060 0.000 0.296 38 Q C 0.320 176.067 176.000 -0.422 0.000 1.103 38 Q CA 0.964 56.519 55.803 -0.413 0.000 0.967 38 Q CB -0.074 28.653 28.738 -0.019 0.000 1.090 38 Q HN 0.577 nan 8.270 nan 0.000 0.379 39 E N 1.298 121.023 120.200 -0.792 0.000 2.392 39 E HA 0.303 4.616 4.350 -0.060 0.000 0.281 39 E C -1.541 174.849 176.600 -0.350 0.000 1.088 39 E CA -0.909 55.278 56.400 -0.356 0.000 0.850 39 E CB 0.621 30.207 29.700 -0.190 0.000 1.267 39 E HN 0.426 nan 8.360 nan 0.000 0.438 40 L N 3.558 124.764 121.223 -0.027 0.000 2.369 40 L HA 0.234 4.538 4.340 -0.060 0.000 0.279 40 L C 0.142 177.035 176.870 0.038 0.000 1.108 40 L CA -0.356 54.534 54.840 0.085 0.000 0.852 40 L CB 0.197 42.330 42.059 0.123 0.000 1.169 40 L HN 0.703 nan 8.230 nan 0.000 0.452 41 L N 4.430 125.676 121.223 0.038 0.000 2.004 41 L HA 0.087 4.391 4.340 -0.060 0.000 0.205 41 L C 0.633 177.551 176.870 0.081 0.000 1.089 41 L CA 0.593 55.455 54.840 0.036 0.000 0.756 41 L CB -0.199 41.868 42.059 0.013 0.000 0.900 41 L HN 0.630 nan 8.230 nan 0.000 0.440 42 c N -2.130 116.532 118.600 0.104 0.000 3.311 42 c HA 0.669 5.203 4.570 -0.060 0.000 0.366 42 c C 0.386 174.590 174.090 0.189 0.000 1.694 42 c CA -0.870 55.535 56.329 0.127 0.000 1.244 42 c CB 1.069 43.617 42.510 0.064 0.000 2.038 42 c HN 0.498 nan 8.230 nan 0.000 0.436 43 G N -0.215 108.702 108.800 0.195 0.000 2.488 43 G HA2 0.819 4.743 3.960 -0.060 0.000 0.318 43 G HA3 0.819 4.743 3.960 -0.060 0.000 0.318 43 G C -0.832 174.183 174.900 0.192 0.000 1.188 43 G CA 0.430 45.676 45.100 0.244 0.000 0.944 43 G HN 1.507 nan 8.290 nan 0.000 0.495 44 A N -0.536 122.413 122.820 0.215 0.000 2.564 44 A HA 0.851 5.135 4.320 -0.060 0.000 0.291 44 A C -0.360 177.357 177.584 0.221 0.000 1.102 44 A CA 0.083 52.237 52.037 0.194 0.000 0.660 44 A CB 1.078 20.185 19.000 0.178 0.000 1.283 44 A HN 2.033 nan 8.150 nan 0.000 0.430 45 S N 0.079 115.909 115.700 0.215 0.000 2.568 45 S HA 0.738 5.172 4.470 -0.060 0.000 0.293 45 S C -0.922 173.810 174.600 0.221 0.000 1.089 45 S CA -0.701 57.643 58.200 0.241 0.000 0.945 45 S CB 1.659 64.978 63.200 0.199 0.000 1.077 45 S HN 1.393 nan 8.310 nan 0.000 0.485 46 L N 4.015 125.383 121.223 0.243 0.000 2.257 46 L HA 0.499 4.803 4.340 -0.060 0.000 0.290 46 L C 0.226 177.183 176.870 0.146 0.000 1.044 46 L CA -0.697 54.264 54.840 0.202 0.000 0.810 46 L CB 0.771 42.949 42.059 0.199 0.000 1.193 46 L HN 1.042 nan 8.230 nan 0.000 0.425 47 I N 1.650 122.312 120.570 0.154 0.000 4.035 47 I HA 0.250 4.384 4.170 -0.060 0.000 0.321 47 I C 0.561 176.747 176.117 0.115 0.000 1.289 47 I CA -0.011 61.349 61.300 0.099 0.000 1.236 47 I CB 0.570 38.626 38.000 0.092 0.000 1.076 47 I HN 0.571 nan 8.210 nan 0.000 0.418 48 S N 0.574 116.400 115.700 0.211 0.000 2.703 48 S HA 0.158 4.591 4.470 -0.060 0.000 0.273 48 S C -0.080 174.743 174.600 0.372 0.000 1.178 48 S CA -0.039 58.333 58.200 0.286 0.000 0.838 48 S CB 0.805 64.203 63.200 0.330 0.000 1.178 48 S HN 0.311 nan 8.310 nan 0.000 0.494 49 D N 0.069 120.709 120.400 0.402 0.000 2.348 49 D HA -0.004 4.600 4.640 -0.060 0.000 0.216 49 D C 1.047 177.424 176.300 0.129 0.000 0.970 49 D CA 0.441 54.615 54.000 0.291 0.000 0.889 49 D CB -0.150 40.661 40.800 0.018 0.000 0.912 49 D HN 0.571 nan 8.370 nan 0.000 0.524 50 R N -1.614 118.937 120.500 0.086 0.000 2.541 50 R HA 0.188 4.491 4.340 -0.060 0.000 0.332 50 R C -0.575 175.505 176.300 -0.367 0.000 0.951 50 R CA -0.333 55.665 56.100 -0.170 0.000 1.136 50 R CB 0.545 30.646 30.300 -0.331 0.000 1.449 50 R HN 0.045 nan 8.270 nan 0.000 0.531 51 W N 0.884 122.243 121.300 0.098 0.000 2.656 51 W HA 0.517 5.141 4.660 -0.060 0.000 0.327 51 W C -0.545 176.035 176.519 0.101 0.000 1.041 51 W CA -0.757 56.641 57.345 0.087 0.000 1.229 51 W CB 1.825 31.319 29.460 0.057 0.000 1.397 51 W HN -0.360 nan 8.180 nan 0.000 0.479 52 V N 4.391 124.522 119.914 0.361 0.000 2.656 52 V HA 0.472 4.556 4.120 -0.060 0.000 0.307 52 V C -1.131 175.131 176.094 0.281 0.000 1.051 52 V CA -1.108 61.353 62.300 0.267 0.000 0.893 52 V CB 1.766 33.708 31.823 0.198 0.000 0.999 52 V HN 0.345 nan 8.190 nan 0.000 0.426 53 L N 3.993 125.357 121.223 0.235 0.000 2.319 53 L HA 0.828 5.132 4.340 -0.060 0.000 0.281 53 L C -0.129 176.852 176.870 0.184 0.000 1.005 53 L CA 0.743 55.714 54.840 0.219 0.000 0.828 53 L CB 1.524 43.699 42.059 0.194 0.000 1.227 53 L HN 0.864 nan 8.230 nan 0.000 0.415 54 T N 3.239 117.892 114.554 0.165 0.000 2.831 54 T HA 0.855 5.169 4.350 -0.060 0.000 0.287 54 T C -0.791 173.944 174.700 0.058 0.000 1.070 54 T CA -0.129 62.035 62.100 0.108 0.000 1.010 54 T CB 1.395 70.315 68.868 0.087 0.000 1.264 54 T HN 0.814 nan 8.240 nan 0.000 0.532 55 A N 0.861 123.665 122.820 -0.027 0.000 2.363 55 A HA 0.664 4.948 4.320 -0.060 0.000 0.270 55 A C 1.521 178.976 177.584 -0.215 0.000 1.121 55 A CA 0.203 52.167 52.037 -0.121 0.000 0.800 55 A CB 0.044 18.907 19.000 -0.229 0.000 1.052 55 A HN 1.148 nan 8.150 nan 0.000 0.493 56 A N 1.580 124.224 122.820 -0.294 0.000 1.940 56 A HA -0.193 4.091 4.320 -0.060 0.000 0.219 56 A C 1.828 179.224 177.584 -0.313 0.000 1.176 56 A CA 1.858 53.655 52.037 -0.401 0.000 0.631 56 A CB -1.077 17.425 19.000 -0.829 0.000 0.814 56 A HN 1.125 nan 8.150 nan 0.000 0.446 57 H N -1.543 117.385 119.070 -0.238 0.000 2.518 57 H HA -0.118 4.402 4.556 -0.060 0.000 0.289 57 H C 1.846 177.190 175.328 0.025 0.000 1.051 57 H CA 1.376 57.438 56.048 0.024 0.000 1.280 57 H CB -0.771 29.081 29.762 0.149 0.000 1.380 57 H HN 0.440 nan 8.280 nan 0.000 0.566 58 c N 1.367 119.788 118.600 -0.298 0.000 2.422 58 c HA 0.080 4.614 4.570 -0.060 0.000 0.279 58 c C 1.686 175.759 174.090 -0.028 0.000 1.305 58 c CA 0.125 56.365 56.329 -0.148 0.000 1.757 58 c CB -0.694 41.723 42.510 -0.155 0.000 1.962 58 c HN 0.375 nan 8.230 nan 0.000 0.499 59 L N -0.070 121.137 121.223 -0.028 0.000 2.335 59 L HA 0.502 4.806 4.340 -0.060 0.000 0.268 59 L C 0.478 177.349 176.870 0.002 0.000 1.016 59 L CA -0.198 54.638 54.840 -0.006 0.000 0.805 59 L CB 0.627 42.684 42.059 -0.003 0.000 1.311 59 L HN 0.106 nan 8.230 nan 0.000 0.456 60 T N -3.719 110.819 114.554 -0.027 0.000 2.952 60 T HA 0.209 4.523 4.350 -0.060 0.000 0.286 60 T C 0.854 175.537 174.700 -0.029 0.000 1.024 60 T CA -0.742 61.339 62.100 -0.031 0.000 1.029 60 T CB 1.604 70.452 68.868 -0.033 0.000 1.094 60 T HN 0.656 nan 8.240 nan 0.000 0.515 61 E N 1.833 122.010 120.200 -0.038 0.000 2.187 61 E HA -0.285 4.029 4.350 -0.060 0.000 0.199 61 E C 1.375 177.962 176.600 -0.022 0.000 1.004 61 E CA 1.674 58.054 56.400 -0.033 0.000 0.813 61 E CB -0.943 28.727 29.700 -0.050 0.000 0.736 61 E HN 0.811 nan 8.360 nan 0.000 0.468 62 N N 0.886 119.572 118.700 -0.024 0.000 2.396 62 N HA -0.083 4.621 4.740 -0.060 0.000 0.180 62 N C 0.667 176.168 175.510 -0.015 0.000 1.028 62 N CA 0.939 53.978 53.050 -0.018 0.000 0.893 62 N CB 0.056 38.531 38.487 -0.020 0.000 0.967 62 N HN 0.230 nan 8.380 nan 0.000 0.440 63 D N 0.421 120.809 120.400 -0.019 0.000 2.349 63 D HA 0.089 4.693 4.640 -0.060 0.000 0.215 63 D C 0.406 176.695 176.300 -0.019 0.000 1.016 63 D CA 0.445 54.430 54.000 -0.025 0.000 0.870 63 D CB 0.703 41.483 40.800 -0.034 0.000 0.917 63 D HN 0.216 nan 8.370 nan 0.000 0.524 64 L N 0.328 121.551 121.223 0.001 0.000 2.323 64 L HA 0.454 4.758 4.340 -0.060 0.000 0.265 64 L C -0.842 176.062 176.870 0.056 0.000 1.012 64 L CA -0.993 53.862 54.840 0.026 0.000 0.820 64 L CB 2.164 44.238 42.059 0.026 0.000 1.334 64 L HN -0.257 nan 8.230 nan 0.000 0.427 65 L N 1.552 122.838 121.223 0.106 0.000 2.388 65 L HA 0.652 4.956 4.340 -0.060 0.000 0.264 65 L C -0.565 176.383 176.870 0.130 0.000 0.998 65 L CA -0.665 54.249 54.840 0.124 0.000 0.817 65 L CB 2.384 44.557 42.059 0.190 0.000 1.338 65 L HN 0.307 nan 8.230 nan 0.000 0.414 66 V N 0.807 120.775 119.914 0.090 0.000 2.483 66 V HA 0.700 4.784 4.120 -0.060 0.000 0.295 66 V C -0.201 175.923 176.094 0.050 0.000 1.035 66 V CA -0.817 61.534 62.300 0.085 0.000 0.896 66 V CB 1.533 33.407 31.823 0.086 0.000 0.986 66 V HN 0.703 nan 8.190 nan 0.000 0.447 67 R N 5.097 125.612 120.500 0.026 0.000 2.310 67 R HA 0.648 4.952 4.340 -0.060 0.000 0.316 67 R C -1.073 175.230 176.300 0.005 0.000 1.004 67 R CA -0.416 55.658 56.100 -0.042 0.000 0.900 67 R CB 1.532 31.721 30.300 -0.185 0.000 1.152 67 R HN 0.775 nan 8.270 nan 0.000 0.513 68 I N 0.417 121.011 120.570 0.039 0.000 2.412 68 I HA 0.429 4.563 4.170 -0.060 0.000 0.296 68 I C 1.010 177.173 176.117 0.076 0.000 0.987 68 I CA -0.599 60.754 61.300 0.090 0.000 1.180 68 I CB 1.899 39.970 38.000 0.118 0.000 1.340 68 I HN 0.854 nan 8.210 nan 0.000 0.455 69 G N 3.893 112.757 108.800 0.108 0.000 2.130 69 G HA2 -0.196 3.728 3.960 -0.060 0.000 0.216 69 G HA3 -0.196 3.728 3.960 -0.060 0.000 0.216 69 G C 0.009 174.939 174.900 0.049 0.000 0.999 69 G CA -0.506 44.661 45.100 0.111 0.000 0.686 69 G HN 0.627 nan 8.290 nan 0.000 0.515 70 K N -1.118 119.336 120.400 0.090 0.000 2.118 70 K HA 0.601 4.885 4.320 -0.060 0.000 0.264 70 K C 0.693 177.473 176.600 0.301 0.000 1.000 70 K CA -0.359 55.973 56.287 0.076 0.000 0.929 70 K CB 1.330 33.776 32.500 -0.090 0.000 1.021 70 K HN 0.315 nan 8.250 nan 0.000 0.463 71 H N -0.301 118.834 119.070 0.109 0.000 1.955 71 H HA 0.099 4.606 4.556 -0.082 0.000 0.196 71 H C 0.063 175.542 175.328 0.251 0.000 0.891 71 H CA 0.255 56.406 56.048 0.173 0.000 1.001 71 H CB 0.456 30.214 29.762 -0.007 0.000 1.195 71 H HN 0.482 nan 8.280 nan 0.000 0.384 72 S N 0.980 116.717 115.700 0.062 0.000 2.549 72 S HA 0.091 4.525 4.470 -0.060 0.000 0.279 72 S C 1.503 175.999 174.600 -0.173 0.000 1.321 72 S CA -0.213 57.964 58.200 -0.039 0.000 1.054 72 S CB 0.789 63.966 63.200 -0.039 0.000 0.899 72 S HN 0.561 nan 8.310 nan 0.000 0.497 73 R N 2.552 122.932 120.500 -0.200 0.000 2.066 73 R HA -0.073 4.231 4.340 -0.060 0.000 0.232 73 R C 1.836 177.917 176.300 -0.365 0.000 1.131 73 R CA 2.156 57.955 56.100 -0.501 0.000 0.955 73 R CB -0.755 29.444 30.300 -0.169 0.000 0.851 73 R HN 0.796 nan 8.270 nan 0.000 0.432 74 T N -2.536 111.910 114.554 -0.179 0.000 2.990 74 T HA 0.276 4.590 4.350 -0.060 0.000 0.250 74 T C 0.512 175.154 174.700 -0.097 0.000 1.041 74 T CA -0.502 61.531 62.100 -0.111 0.000 1.010 74 T CB 0.191 69.040 68.868 -0.032 0.000 1.003 74 T HN 0.036 nan 8.240 nan 0.000 0.499 75 R N 0.775 121.216 120.500 -0.099 0.000 2.490 75 R HA 0.547 4.851 4.340 -0.060 0.000 0.278 75 R C -0.182 176.069 176.300 -0.081 0.000 1.069 75 R CA -0.715 55.350 56.100 -0.060 0.000 1.080 75 R CB 0.330 30.602 30.300 -0.047 0.000 1.030 75 R HN 0.374 nan 8.270 nan 0.000 0.491 76 Y N 0.943 121.164 120.300 -0.133 0.000 2.677 76 Y HA 0.261 4.783 4.550 -0.046 0.000 0.428 76 Y C 1.204 177.039 175.900 -0.109 0.000 1.390 76 Y CA 0.022 58.036 58.100 -0.143 0.000 1.815 76 Y CB 0.515 38.905 38.460 -0.117 0.000 1.738 76 Y HN 0.429 nan 8.280 nan 0.000 0.662 77 R N -0.972 119.188 120.500 -0.567 0.000 3.007 77 R HA 0.207 4.511 4.340 -0.060 0.000 0.162 77 R C 0.205 176.363 176.300 -0.236 0.000 1.083 77 R CA 0.384 56.262 56.100 -0.370 0.000 1.093 77 R CB 0.138 30.416 30.300 -0.036 0.000 1.305 77 R HN 0.588 nan 8.270 nan 0.000 0.511 78 N N 0.776 119.383 118.700 -0.155 0.000 2.275 78 N HA 0.115 4.819 4.740 -0.060 0.000 0.236 78 N C 0.655 176.123 175.510 -0.069 0.000 1.154 78 N CA 0.157 53.163 53.050 -0.073 0.000 0.866 78 N CB 1.484 39.956 38.487 -0.024 0.000 1.093 78 N HN 0.388 nan 8.380 nan 0.000 0.515 79 I N -0.611 119.867 120.570 -0.153 0.000 3.518 79 I HA 0.177 4.311 4.170 -0.060 0.000 0.260 79 I C 0.439 176.499 176.117 -0.095 0.000 1.148 79 I CA -0.089 61.132 61.300 -0.132 0.000 1.440 79 I CB 0.356 38.146 38.000 -0.351 0.000 1.485 79 I HN -0.068 nan 8.210 nan 0.000 0.456 80 E N 2.979 123.062 120.200 -0.194 0.000 2.392 80 E HA 0.214 4.528 4.350 -0.060 0.000 0.259 80 E C -0.995 175.557 176.600 -0.079 0.000 1.108 80 E CA -0.480 55.835 56.400 -0.142 0.000 0.916 80 E CB 0.665 30.233 29.700 -0.220 0.000 0.989 80 E HN 0.053 nan 8.360 nan 0.000 0.432 81 K N 2.403 122.795 120.400 -0.013 0.000 2.507 81 K HA 0.420 4.704 4.320 -0.060 0.000 0.251 81 K C -0.843 175.776 176.600 0.032 0.000 0.943 81 K CA -0.574 55.730 56.287 0.029 0.000 0.794 81 K CB 1.713 34.244 32.500 0.052 0.000 1.188 81 K HN 0.565 nan 8.250 nan 0.000 0.428 82 I N 1.913 122.511 120.570 0.045 0.000 2.359 82 I HA 0.258 4.392 4.170 -0.060 0.000 0.294 82 I C 0.055 176.196 176.117 0.040 0.000 0.987 82 I CA -0.327 60.995 61.300 0.037 0.000 1.225 82 I CB 1.620 39.647 38.000 0.045 0.000 1.366 82 I HN 0.414 nan 8.210 nan 0.000 0.466 83 S N 6.474 122.198 115.700 0.040 0.000 2.566 83 S HA 0.685 5.119 4.470 -0.060 0.000 0.298 83 S C -0.455 174.164 174.600 0.031 0.000 1.083 83 S CA -0.987 57.233 58.200 0.032 0.000 0.978 83 S CB 2.102 65.320 63.200 0.029 0.000 1.073 83 S HN 0.439 nan 8.310 nan 0.000 0.491 84 M N 1.772 121.382 119.600 0.015 0.000 2.444 84 M HA 0.498 4.942 4.480 -0.060 0.000 0.319 84 M C -1.061 175.234 176.300 -0.008 0.000 1.183 84 M CA -0.595 54.710 55.300 0.009 0.000 1.032 84 M CB 0.750 33.351 32.600 0.001 0.000 1.569 84 M HN 0.460 nan 8.290 nan 0.000 0.468 85 L N 0.504 121.719 121.223 -0.012 0.000 2.334 85 L HA 0.364 4.668 4.340 -0.060 0.000 0.275 85 L C 0.939 177.779 176.870 -0.049 0.000 1.036 85 L CA -0.243 54.578 54.840 -0.032 0.000 0.807 85 L CB 1.225 43.273 42.059 -0.019 0.000 1.231 85 L HN 0.797 nan 8.230 nan 0.000 0.438 86 E N 0.874 121.030 120.200 -0.074 0.000 2.110 86 E HA 0.048 4.362 4.350 -0.060 0.000 0.193 86 E C -0.107 176.434 176.600 -0.097 0.000 0.950 86 E CA 0.445 56.800 56.400 -0.076 0.000 0.840 86 E CB 0.714 30.362 29.700 -0.087 0.000 0.809 86 E HN 0.413 nan 8.360 nan 0.000 0.465 87 K N 0.210 120.537 120.400 -0.122 0.000 2.546 87 K HA 0.413 4.697 4.320 -0.060 0.000 0.264 87 K C -1.831 174.628 176.600 -0.234 0.000 0.937 87 K CA -0.394 55.750 56.287 -0.238 0.000 0.833 87 K CB 1.365 33.664 32.500 -0.335 0.000 1.378 87 K HN -0.002 nan 8.250 nan 0.000 0.432 88 I N 3.863 124.233 120.570 -0.334 0.000 2.493 88 I HA 0.412 4.545 4.170 -0.060 0.000 0.298 88 I C -0.988 174.914 176.117 -0.358 0.000 0.998 88 I CA -1.026 60.176 61.300 -0.164 0.000 1.137 88 I CB 1.381 39.348 38.000 -0.055 0.000 1.310 88 I HN 0.562 nan 8.210 nan 0.000 0.445 89 Y N 6.152 126.525 120.300 0.122 0.000 2.426 89 Y HA 0.424 4.937 4.550 -0.061 0.000 0.325 89 Y C -0.171 175.930 175.900 0.335 0.000 0.989 89 Y CA -0.868 57.344 58.100 0.185 0.000 1.284 89 Y CB 0.940 39.485 38.460 0.142 0.000 1.104 89 Y HN 0.201 nan 8.280 nan 0.000 0.481 90 I N 2.679 123.464 120.570 0.357 0.000 2.499 90 I HA 0.101 4.235 4.170 -0.060 0.000 0.296 90 I C 0.671 176.956 176.117 0.280 0.000 0.992 90 I CA -0.669 60.793 61.300 0.269 0.000 1.297 90 I CB 0.671 38.787 38.000 0.194 0.000 1.410 90 I HN 0.618 nan 8.210 nan 0.000 0.507 91 H N 8.225 127.202 119.070 -0.154 0.000 2.975 91 H HA 0.071 4.590 4.556 -0.061 0.000 0.303 91 H C -1.506 173.771 175.328 -0.085 0.000 1.023 91 H CA -1.347 54.392 56.048 -0.515 0.000 1.473 91 H CB 1.152 30.366 29.762 -0.915 0.000 1.498 91 H HN 0.316 nan 8.280 nan 0.000 0.549 92 P HA -0.197 nan 4.420 nan 0.000 0.217 92 P C 0.273 177.717 177.300 0.240 0.000 1.151 92 P CA 1.517 64.740 63.100 0.204 0.000 0.849 92 P CB 0.246 32.034 31.700 0.146 0.000 0.787 93 R N -1.468 119.253 120.500 0.369 0.000 2.694 93 R HA 0.156 4.460 4.340 -0.060 0.000 0.334 93 R C 0.165 176.463 176.300 -0.003 0.000 1.143 93 R CA -0.676 55.501 56.100 0.130 0.000 1.073 93 R CB -0.505 29.847 30.300 0.087 0.000 1.366 93 R HN 0.195 nan 8.270 nan 0.000 0.577 94 Y N 1.616 121.881 120.300 -0.059 0.000 2.465 94 Y HA 0.104 4.618 4.550 -0.059 0.000 0.331 94 Y C -0.083 175.802 175.900 -0.025 0.000 1.102 94 Y CA -1.135 56.923 58.100 -0.069 0.000 1.358 94 Y CB 0.342 38.816 38.460 0.025 0.000 1.213 94 Y HN -0.083 nan 8.280 nan 0.000 0.525 95 N N 8.446 126.988 118.700 -0.263 0.000 2.918 95 N HA 0.033 4.737 4.740 -0.060 0.000 0.247 95 N C -0.326 174.862 175.510 -0.536 0.000 1.117 95 N CA -0.570 52.214 53.050 -0.442 0.000 1.005 95 N CB -0.215 38.111 38.487 -0.267 0.000 1.297 95 N HN 0.835 nan 8.380 nan 0.000 0.513 96 W N 3.409 124.219 121.300 -0.817 0.000 3.043 96 W HA 0.194 4.819 4.660 -0.059 0.000 0.435 96 W C 0.860 177.191 176.519 -0.313 0.000 0.851 96 W CA -0.601 56.376 57.345 -0.614 0.000 2.031 96 W CB -0.677 28.394 29.460 -0.648 0.000 0.919 96 W HN 0.512 nan 8.180 nan 0.000 0.796 97 E N 3.216 123.221 120.200 -0.325 0.000 2.246 97 E HA -0.359 3.954 4.350 -0.060 0.000 0.232 97 E C 0.886 177.321 176.600 -0.276 0.000 1.087 97 E CA 2.925 59.169 56.400 -0.259 0.000 0.964 97 E CB -0.201 29.358 29.700 -0.235 0.000 0.827 97 E HN 0.455 nan 8.360 nan 0.000 0.476 98 N N -1.122 117.416 118.700 -0.269 0.000 2.390 98 N HA 0.063 4.767 4.740 -0.060 0.000 0.259 98 N C 0.040 175.401 175.510 -0.248 0.000 1.395 98 N CA 0.116 52.959 53.050 -0.345 0.000 0.852 98 N CB -0.354 37.960 38.487 -0.288 0.000 1.371 98 N HN 0.306 nan 8.380 nan 0.000 0.491 99 L N -0.346 120.812 121.223 -0.109 0.000 3.858 99 L HA -0.275 4.029 4.340 -0.060 0.000 0.425 99 L C -0.402 176.598 176.870 0.218 0.000 1.177 99 L CA 0.861 55.805 54.840 0.173 0.000 0.943 99 L CB -1.532 40.649 42.059 0.203 0.000 1.861 99 L HN 0.301 nan 8.230 nan 0.000 0.985 100 D N 1.355 121.807 120.400 0.086 0.000 2.458 100 D HA 0.187 4.790 4.640 -0.060 0.000 0.243 100 D C 0.855 177.202 176.300 0.078 0.000 1.146 100 D CA 0.329 54.370 54.000 0.069 0.000 0.877 100 D CB 0.414 41.205 40.800 -0.016 0.000 1.176 100 D HN 0.214 nan 8.370 nan 0.000 0.461 101 R N 1.724 122.234 120.500 0.017 0.000 3.418 101 R HA -0.197 4.106 4.340 -0.060 0.000 0.274 101 R C -0.847 175.424 176.300 -0.047 0.000 1.108 101 R CA 0.418 56.434 56.100 -0.141 0.000 0.741 101 R CB -1.905 28.105 30.300 -0.483 0.000 1.223 101 R HN 0.470 nan 8.270 nan 0.000 0.434 102 D N 1.522 121.957 120.400 0.058 0.000 2.470 102 D HA 0.387 4.991 4.640 -0.060 0.000 0.226 102 D C -0.133 176.117 176.300 -0.082 0.000 1.196 102 D CA 0.156 54.137 54.000 -0.031 0.000 0.979 102 D CB 0.169 41.078 40.800 0.183 0.000 1.059 102 D HN 0.401 nan 8.370 nan 0.000 0.515 103 I N 1.166 121.629 120.570 -0.177 0.000 2.842 103 I HA 0.657 4.791 4.170 -0.060 0.000 0.297 103 I C -1.959 174.139 176.117 -0.032 0.000 1.380 103 I CA -0.568 60.705 61.300 -0.045 0.000 1.018 103 I CB 1.728 39.752 38.000 0.040 0.000 1.311 103 I HN 0.310 nan 8.210 nan 0.000 0.439 104 A N 6.884 129.788 122.820 0.141 0.000 2.572 104 A HA 0.823 5.107 4.320 -0.060 0.000 0.295 104 A C -2.180 175.642 177.584 0.398 0.000 1.072 104 A CA -0.539 51.670 52.037 0.285 0.000 0.691 104 A CB 1.852 20.935 19.000 0.138 0.000 1.291 104 A HN 0.639 nan 8.150 nan 0.000 0.404 105 L N 1.212 122.736 121.223 0.502 0.000 2.346 105 L HA 0.686 4.990 4.340 -0.060 0.000 0.274 105 L C -0.603 176.577 176.870 0.516 0.000 1.007 105 L CA -0.377 54.732 54.840 0.448 0.000 0.818 105 L CB 2.034 44.250 42.059 0.263 0.000 1.284 105 L HN 0.805 nan 8.230 nan 0.000 0.424 106 M N 3.089 122.969 119.600 0.468 0.000 2.393 106 M HA 0.415 4.859 4.480 -0.060 0.000 0.316 106 M C -0.852 175.540 176.300 0.153 0.000 1.087 106 M CA -0.670 54.811 55.300 0.302 0.000 0.937 106 M CB 2.331 35.033 32.600 0.171 0.000 1.668 106 M HN 0.219 nan 8.290 nan 0.000 0.438 107 K N 3.536 123.869 120.400 -0.111 0.000 2.316 107 K HA 0.568 4.852 4.320 -0.060 0.000 0.267 107 K C -1.347 175.071 176.600 -0.303 0.000 1.025 107 K CA -0.295 55.637 56.287 -0.592 0.000 0.896 107 K CB 0.686 32.849 32.500 -0.561 0.000 1.124 107 K HN 0.707 nan 8.250 nan 0.000 0.451 108 L N 4.389 125.439 121.223 -0.287 0.000 2.467 108 L HA 0.144 4.448 4.340 -0.060 0.000 0.270 108 L C 1.394 178.177 176.870 -0.145 0.000 1.205 108 L CA -0.167 54.586 54.840 -0.145 0.000 0.828 108 L CB 0.581 42.584 42.059 -0.092 0.000 1.101 108 L HN 0.782 nan 8.230 nan 0.000 0.479 109 K N 0.582 120.931 120.400 -0.085 0.000 2.148 109 K HA -0.004 4.280 4.320 -0.060 0.000 0.204 109 K C -0.004 176.559 176.600 -0.061 0.000 1.050 109 K CA 1.103 57.350 56.287 -0.067 0.000 0.942 109 K CB 0.220 32.696 32.500 -0.041 0.000 0.724 109 K HN 0.317 nan 8.250 nan 0.000 0.446 110 K N 0.357 120.724 120.400 -0.055 0.000 2.501 110 K HA 0.311 4.594 4.320 -0.060 0.000 0.252 110 K C -2.873 173.699 176.600 -0.047 0.000 0.934 110 K CA -2.426 53.833 56.287 -0.047 0.000 0.797 110 K CB 1.804 34.287 32.500 -0.029 0.000 1.270 110 K HN -0.200 nan 8.250 nan 0.000 0.431 111 P HA 0.049 nan 4.420 nan 0.000 0.268 111 P C 0.023 177.299 177.300 -0.040 0.000 1.205 111 P CA -0.494 62.578 63.100 -0.047 0.000 0.771 111 P CB 0.355 32.018 31.700 -0.062 0.000 0.858 112 V N -0.042 119.872 119.914 -0.001 0.000 2.953 112 V HA 0.703 4.787 4.120 -0.060 0.000 0.304 112 V C 0.343 176.373 176.094 -0.107 0.000 1.073 112 V CA -1.108 61.203 62.300 0.018 0.000 1.064 112 V CB 0.342 32.242 31.823 0.129 0.000 1.047 112 V HN 0.685 nan 8.190 nan 0.000 0.478 113 A N 2.468 125.243 122.820 -0.075 0.000 2.306 113 A HA 0.805 5.088 4.320 -0.060 0.000 0.314 113 A C -0.413 177.171 177.584 -0.001 0.000 1.164 113 A CA -0.488 51.443 52.037 -0.178 0.000 0.822 113 A CB 0.176 19.124 19.000 -0.087 0.000 1.130 113 A HN 0.636 nan 8.150 nan 0.000 0.496 114 F N 1.225 121.209 119.950 0.057 0.000 2.399 114 F HA 0.601 5.090 4.527 -0.064 0.000 0.313 114 F C 1.355 177.189 175.800 0.056 0.000 1.202 114 F CA 0.077 58.126 58.000 0.082 0.000 1.192 114 F CB 0.631 39.710 39.000 0.132 0.000 1.256 114 F HN 0.816 nan 8.300 nan 0.000 0.558 115 S N -1.223 114.633 115.700 0.260 0.000 2.761 115 S HA 0.280 4.714 4.470 -0.060 0.000 0.290 115 S C -0.023 174.521 174.600 -0.094 0.000 1.222 115 S CA -0.609 57.627 58.200 0.060 0.000 0.954 115 S CB 0.755 63.990 63.200 0.058 0.000 1.281 115 S HN 0.316 nan 8.310 nan 0.000 0.527 116 D N 0.079 120.264 120.400 -0.359 0.000 2.224 116 D HA 0.132 4.736 4.640 -0.060 0.000 0.205 116 D C 0.999 176.886 176.300 -0.689 0.000 0.965 116 D CA 1.440 55.061 54.000 -0.630 0.000 0.852 116 D CB -0.264 39.976 40.800 -0.934 0.000 0.947 116 D HN 0.556 nan 8.370 nan 0.000 0.494 117 Y N -0.456 119.823 120.300 -0.035 0.000 2.481 117 Y HA 0.353 4.890 4.550 -0.023 0.000 0.258 117 Y C 0.771 176.652 175.900 -0.033 0.000 1.103 117 Y CA -0.277 57.788 58.100 -0.057 0.000 1.287 117 Y CB 0.519 38.954 38.460 -0.042 0.000 1.108 117 Y HN -0.191 nan 8.280 nan 0.000 0.529 118 I N 0.509 121.153 120.570 0.123 0.000 2.389 118 I HA 0.410 4.544 4.170 -0.060 0.000 0.288 118 I C -1.127 175.068 176.117 0.129 0.000 0.999 118 I CA -0.504 60.885 61.300 0.148 0.000 1.129 118 I CB 1.412 39.549 38.000 0.229 0.000 1.288 118 I HN 0.027 nan 8.210 nan 0.000 0.444 119 H N 6.893 125.885 119.070 -0.130 0.000 3.151 119 H HA 0.332 4.851 4.556 -0.062 0.000 0.333 119 H C -2.938 172.312 175.328 -0.129 0.000 1.093 119 H CA -0.908 54.944 56.048 -0.326 0.000 1.342 119 H CB 2.785 32.453 29.762 -0.155 0.000 1.983 119 H HN 0.237 nan 8.280 nan 0.000 0.503 120 P HA 0.126 nan 4.420 nan 0.000 0.275 120 P C -0.498 176.739 177.300 -0.105 0.000 1.228 120 P CA -0.248 62.694 63.100 -0.264 0.000 0.786 120 P CB 1.873 33.342 31.700 -0.386 0.000 0.927 121 V N 3.074 122.902 119.914 -0.144 0.000 3.134 121 V HA 0.302 4.386 4.120 -0.060 0.000 0.313 121 V C -0.222 175.675 176.094 -0.329 0.000 1.069 121 V CA -0.437 61.541 62.300 -0.536 0.000 1.048 121 V CB 1.439 32.598 31.823 -1.108 0.000 1.119 121 V HN 0.687 nan 8.190 nan 0.000 0.461 122 C N 4.186 123.255 119.300 -0.385 0.000 2.370 122 C HA 0.546 4.970 4.460 -0.060 0.000 0.354 122 C C 0.109 175.083 174.990 -0.027 0.000 1.218 122 C CA -0.875 57.984 59.018 -0.265 0.000 2.154 122 C CB 0.268 27.623 27.740 -0.641 0.000 2.391 122 C HN 0.728 nan 8.230 nan 0.000 0.540 123 L N 4.687 125.968 121.223 0.096 0.000 2.334 123 L HA 0.398 4.702 4.340 -0.060 0.000 0.277 123 L C -1.811 175.254 176.870 0.325 0.000 1.075 123 L CA -1.298 53.653 54.840 0.185 0.000 0.804 123 L CB 0.926 43.057 42.059 0.120 0.000 1.174 123 L HN 0.437 nan 8.230 nan 0.000 0.438 124 P HA 0.157 nan 4.420 nan 0.000 0.274 124 P C -1.657 175.732 177.300 0.148 0.000 1.246 124 P CA -0.368 62.795 63.100 0.104 0.000 0.795 124 P CB 0.664 32.378 31.700 0.024 0.000 1.006 125 D N -2.098 118.255 120.400 -0.077 0.000 2.490 125 D HA 0.347 4.951 4.640 -0.060 0.000 0.232 125 D C 1.094 177.120 176.300 -0.457 0.000 1.053 125 D CA -0.991 52.974 54.000 -0.058 0.000 0.914 125 D CB 1.315 42.092 40.800 -0.038 0.000 1.431 125 D HN 0.100 nan 8.370 nan 0.000 0.483 126 R N 0.311 120.540 120.500 -0.453 0.000 2.112 126 R HA -0.284 4.020 4.340 -0.060 0.000 0.242 126 R C 1.731 177.760 176.300 -0.450 0.000 1.137 126 R CA 2.660 58.362 56.100 -0.664 0.000 0.944 126 R CB -0.292 29.911 30.300 -0.162 0.000 0.857 126 R HN 0.789 nan 8.270 nan 0.000 0.435 127 E N -0.668 119.371 120.200 -0.268 0.000 2.070 127 E HA -0.127 4.187 4.350 -0.060 0.000 0.197 127 E C 0.174 176.609 176.600 -0.276 0.000 1.004 127 E CA 1.414 57.684 56.400 -0.215 0.000 0.805 127 E CB -0.625 28.987 29.700 -0.147 0.000 0.744 127 E HN 0.087 nan 8.360 nan 0.000 0.451 128 T N 1.993 116.339 114.554 -0.346 0.000 2.793 128 T HA 0.149 4.463 4.350 -0.060 0.000 0.289 128 T C 0.760 175.221 174.700 -0.398 0.000 0.956 128 T CA 0.834 62.682 62.100 -0.421 0.000 1.177 128 T CB 0.277 68.740 68.868 -0.675 0.000 0.897 128 T HN 0.381 nan 8.240 nan 0.000 0.533 129 L N 1.337 122.464 121.223 -0.161 0.000 2.198 129 L HA -0.161 4.143 4.340 -0.060 0.000 0.476 129 L C 0.856 177.566 176.870 -0.267 0.000 0.710 129 L CA 0.514 55.295 54.840 -0.097 0.000 3.209 129 L CB -1.187 40.821 42.059 -0.085 0.000 0.666 129 L HN 0.495 nan 8.230 nan 0.000 0.766 130 L N 2.879 123.899 121.223 -0.339 0.000 2.436 130 L HA 0.070 4.374 4.340 -0.060 0.000 0.244 130 L C 0.413 177.012 176.870 -0.452 0.000 1.396 130 L CA 0.776 55.361 54.840 -0.426 0.000 1.217 130 L CB -0.320 41.473 42.059 -0.443 0.000 1.420 130 L HN 0.251 nan 8.230 nan 0.000 0.434 131 Q N 1.119 120.544 119.800 -0.625 0.000 2.340 131 Q HA 0.545 4.849 4.340 -0.060 0.000 0.268 131 Q C -0.145 175.561 176.000 -0.490 0.000 1.031 131 Q CA -0.762 54.610 55.803 -0.719 0.000 0.804 131 Q CB 2.650 30.611 28.738 -1.295 0.000 1.286 131 Q HN 0.521 nan 8.270 nan 0.000 0.448 132 A N 1.206 123.857 122.820 -0.281 0.000 2.548 132 A HA 0.423 4.706 4.320 -0.060 0.000 0.247 132 A C 1.163 178.732 177.584 -0.025 0.000 1.067 132 A CA 1.225 53.178 52.037 -0.140 0.000 0.757 132 A CB -0.525 18.405 19.000 -0.116 0.000 0.996 132 A HN 1.042 nan 8.150 nan 0.000 0.504 133 G N 1.082 109.907 108.800 0.042 0.000 2.313 133 G HA2 -0.199 3.725 3.960 -0.060 0.000 0.215 133 G HA3 -0.199 3.725 3.960 -0.060 0.000 0.215 133 G C 0.081 175.109 174.900 0.214 0.000 1.023 133 G CA 0.086 45.263 45.100 0.129 0.000 0.626 133 G HN 0.740 nan 8.290 nan 0.000 0.503 134 Y N 2.322 122.583 120.300 -0.064 0.000 2.497 134 Y HA 0.518 5.032 4.550 -0.061 0.000 0.334 134 Y C 1.202 177.079 175.900 -0.038 0.000 1.199 134 Y CA -0.415 57.650 58.100 -0.059 0.000 1.425 134 Y CB 0.553 38.965 38.460 -0.080 0.000 1.291 134 Y HN 0.102 nan 8.280 nan 0.000 0.562 135 K N 1.914 122.363 120.400 0.082 0.000 2.159 135 K HA 0.658 4.941 4.320 -0.060 0.000 0.266 135 K C 0.263 176.861 176.600 -0.004 0.000 0.975 135 K CA -0.552 55.753 56.287 0.029 0.000 0.865 135 K CB 1.630 34.127 32.500 -0.005 0.000 1.087 135 K HN 0.879 nan 8.250 nan 0.000 0.446 136 G N 1.223 109.957 108.800 -0.110 0.000 3.042 136 G HA2 0.634 4.558 3.960 -0.060 0.000 0.278 136 G HA3 0.634 4.558 3.960 -0.060 0.000 0.278 136 G C -1.427 173.111 174.900 -0.603 0.000 1.371 136 G CA -0.637 44.140 45.100 -0.537 0.000 1.009 136 G HN 0.504 nan 8.290 nan 0.000 0.523 137 R N -0.729 119.324 120.500 -0.746 0.000 2.564 137 R HA 0.608 4.912 4.340 -0.060 0.000 0.284 137 R C -1.554 174.541 176.300 -0.342 0.000 1.031 137 R CA -0.390 55.501 56.100 -0.349 0.000 0.904 137 R CB 2.114 32.371 30.300 -0.071 0.000 1.199 137 R HN 0.433 nan 8.270 nan 0.000 0.443 138 V N 2.709 122.531 119.914 -0.154 0.000 2.715 138 V HA 0.689 4.773 4.120 -0.060 0.000 0.310 138 V C -0.233 175.851 176.094 -0.017 0.000 1.054 138 V CA -0.598 61.707 62.300 0.009 0.000 0.928 138 V CB 1.970 33.901 31.823 0.180 0.000 1.007 138 V HN 1.001 nan 8.190 nan 0.000 0.437 139 T N -0.322 114.215 114.554 -0.027 0.000 2.896 139 T HA 0.960 5.274 4.350 -0.060 0.000 0.297 139 T C -0.270 174.330 174.700 -0.165 0.000 1.108 139 T CA -0.268 61.748 62.100 -0.140 0.000 1.004 139 T CB 2.118 70.851 68.868 -0.224 0.000 1.159 139 T HN 1.609 nan 8.240 nan 0.000 0.499 140 G N -0.501 108.105 108.800 -0.323 0.000 2.316 140 G HA2 0.399 4.323 3.960 -0.060 0.000 0.296 140 G HA3 0.399 4.323 3.960 -0.060 0.000 0.296 140 G C -1.410 173.285 174.900 -0.341 0.000 1.399 140 G CA -0.836 44.090 45.100 -0.290 0.000 0.833 140 G HN 0.684 nan 8.290 nan 0.000 0.565 141 W N 1.286 122.603 121.300 0.029 0.000 2.862 141 W HA 0.410 5.036 4.660 -0.057 0.000 0.426 141 W C 1.022 177.561 176.519 0.033 0.000 0.950 141 W CA -0.270 57.084 57.345 0.015 0.000 2.150 141 W CB 0.872 30.339 29.460 0.012 0.000 1.161 141 W HN 0.837 nan 8.180 nan 0.000 0.696 142 G N 1.393 110.311 108.800 0.197 0.000 2.611 142 G HA2 -0.002 3.922 3.960 -0.060 0.000 0.273 142 G HA3 -0.002 3.922 3.960 -0.060 0.000 0.273 142 G C 0.383 175.352 174.900 0.116 0.000 1.305 142 G CA -0.458 44.732 45.100 0.150 0.000 1.010 142 G HN -0.083 nan 8.290 nan 0.000 0.509 143 N N -0.631 118.127 118.700 0.096 0.000 2.441 143 N HA 0.030 4.734 4.740 -0.060 0.000 0.251 143 N C 1.389 176.939 175.510 0.066 0.000 1.242 143 N CA -0.106 52.990 53.050 0.076 0.000 0.898 143 N CB 1.409 39.936 38.487 0.067 0.000 1.100 143 N HN 0.323 nan 8.380 nan 0.000 0.443 144 L N 0.189 121.445 121.223 0.056 0.000 2.249 144 L HA 0.106 4.410 4.340 -0.060 0.000 0.207 144 L C 0.475 177.371 176.870 0.043 0.000 1.090 144 L CA 0.868 55.736 54.840 0.046 0.000 0.802 144 L CB -0.018 42.065 42.059 0.041 0.000 0.947 144 L HN 0.247 nan 8.230 nan 0.000 0.453 145 K N 0.278 120.703 120.400 0.042 0.000 2.375 145 K HA 0.302 4.586 4.320 -0.060 0.000 0.249 145 K C -0.550 176.073 176.600 0.040 0.000 0.942 145 K CA -0.579 55.731 56.287 0.037 0.000 0.806 145 K CB 2.293 34.811 32.500 0.031 0.000 1.227 145 K HN -0.105 nan 8.250 nan 0.000 0.430 151 Q N 0.909 120.738 119.800 0.049 0.000 2.399 151 Q HA 0.591 4.895 4.340 -0.060 0.000 0.276 151 Q C -2.919 173.119 176.000 0.063 0.000 1.098 151 Q CA -1.842 54.001 55.803 0.066 0.000 0.827 151 Q CB 2.773 31.551 28.738 0.067 0.000 1.386 151 Q HN 0.220 nan 8.270 nan 0.000 0.443 152 P HA 0.157 nan 4.420 nan 0.000 0.285 152 P C -0.105 177.243 177.300 0.081 0.000 1.269 152 P CA -0.547 62.596 63.100 0.072 0.000 0.844 152 P CB 1.080 32.825 31.700 0.074 0.000 1.094 153 S N -0.922 114.808 115.700 0.051 0.000 2.458 153 S HA 0.143 4.577 4.470 -0.060 0.000 0.223 153 S C 0.793 175.414 174.600 0.034 0.000 1.019 153 S CA 0.239 58.460 58.200 0.035 0.000 0.937 153 S CB -0.104 63.108 63.200 0.020 0.000 0.788 153 S HN 0.271 nan 8.310 nan 0.000 0.511 154 V N 1.705 121.631 119.914 0.020 0.000 2.914 154 V HA 0.456 4.540 4.120 -0.060 0.000 0.314 154 V C -0.529 175.524 176.094 -0.068 0.000 1.084 154 V CA -1.262 60.980 62.300 -0.097 0.000 0.963 154 V CB 2.079 33.778 31.823 -0.207 0.000 1.025 154 V HN 0.425 nan 8.190 nan 0.000 0.432 155 L N 4.205 125.296 121.223 -0.220 0.000 2.578 155 L HA 0.115 4.418 4.340 -0.060 0.000 0.279 155 L C 0.166 176.833 176.870 -0.338 0.000 1.227 155 L CA 1.034 55.519 54.840 -0.592 0.000 0.900 155 L CB 0.203 41.849 42.059 -0.689 0.000 1.144 155 L HN 0.623 nan 8.230 nan 0.000 0.496 156 Q N 3.778 123.390 119.800 -0.314 0.000 2.215 156 Q HA 0.708 5.012 4.340 -0.060 0.000 0.256 156 Q C -1.065 174.836 176.000 -0.164 0.000 0.972 156 Q CA -0.657 55.049 55.803 -0.163 0.000 0.889 156 Q CB 2.187 30.872 28.738 -0.088 0.000 1.281 156 Q HN 0.546 nan 8.270 nan 0.000 0.456 157 V N 0.339 120.198 119.914 -0.091 0.000 2.932 157 V HA 0.665 4.749 4.120 -0.060 0.000 0.307 157 V C -1.003 175.080 176.094 -0.017 0.000 1.147 157 V CA -0.780 61.478 62.300 -0.070 0.000 0.951 157 V CB 2.555 34.328 31.823 -0.083 0.000 1.031 157 V HN 0.502 nan 8.190 nan 0.000 0.426 158 V N 3.090 123.004 119.914 0.000 0.000 3.048 158 V HA 0.618 4.702 4.120 -0.060 0.000 0.303 158 V C -1.590 174.522 176.094 0.030 0.000 1.214 158 V CA -0.577 61.750 62.300 0.045 0.000 0.984 158 V CB 2.838 34.711 31.823 0.083 0.000 1.054 158 V HN 0.955 nan 8.190 nan 0.000 0.430 159 N N 5.960 124.697 118.700 0.061 0.000 2.444 159 N HA 0.644 5.348 4.740 -0.060 0.000 0.262 159 N C -1.109 174.436 175.510 0.060 0.000 0.974 159 N CA -0.165 52.901 53.050 0.027 0.000 0.933 159 N CB 1.843 40.360 38.487 0.049 0.000 1.137 159 N HN 0.536 nan 8.380 nan 0.000 0.498 160 L N 2.587 123.797 121.223 -0.022 0.000 2.341 160 L HA 0.655 4.959 4.340 -0.060 0.000 0.267 160 L C -2.292 174.518 176.870 -0.099 0.000 1.009 160 L CA -1.969 52.794 54.840 -0.128 0.000 0.819 160 L CB 2.782 44.879 42.059 0.064 0.000 1.323 160 L HN 0.237 nan 8.230 nan 0.000 0.425 161 P HA 0.285 nan 4.420 nan 0.000 0.290 161 P C -0.927 176.347 177.300 -0.043 0.000 1.275 161 P CA -0.508 62.523 63.100 -0.115 0.000 0.841 161 P CB 1.220 32.808 31.700 -0.187 0.000 1.042 162 I N 2.037 122.603 120.570 -0.006 0.000 2.556 162 I HA 0.118 4.252 4.170 -0.060 0.000 0.284 162 I C 0.655 176.694 176.117 -0.130 0.000 1.114 162 I CA -0.225 61.025 61.300 -0.084 0.000 1.418 162 I CB 0.467 38.371 38.000 -0.160 0.000 1.394 162 I HN 0.051 nan 8.210 nan 0.000 0.552 163 V N 5.829 125.632 119.914 -0.185 0.000 2.612 163 V HA 0.191 4.275 4.120 -0.060 0.000 0.301 163 V C 0.168 176.137 176.094 -0.209 0.000 1.046 163 V CA -0.900 61.245 62.300 -0.258 0.000 0.946 163 V CB 1.846 33.365 31.823 -0.506 0.000 1.003 163 V HN 0.653 nan 8.190 nan 0.000 0.459 164 E N 1.934 122.027 120.200 -0.178 0.000 2.465 164 E HA 0.061 4.375 4.350 -0.060 0.000 0.260 164 E C 1.080 177.617 176.600 -0.105 0.000 0.980 164 E CA 0.253 56.581 56.400 -0.120 0.000 0.927 164 E CB 0.203 29.850 29.700 -0.089 0.000 0.934 164 E HN 0.484 nan 8.360 nan 0.000 0.459 165 R N 4.708 125.173 120.500 -0.059 0.000 2.113 165 R HA -0.174 4.130 4.340 -0.060 0.000 0.244 165 R C -0.850 175.457 176.300 0.011 0.000 1.142 165 R CA 1.785 57.878 56.100 -0.011 0.000 0.953 165 R CB -0.828 29.480 30.300 0.012 0.000 0.860 165 R HN 0.502 nan 8.270 nan 0.000 0.438 166 P HA -0.134 nan 4.420 nan 0.000 0.211 166 P C 1.495 178.814 177.300 0.031 0.000 1.179 166 P CA 1.372 64.485 63.100 0.021 0.000 0.910 166 P CB -0.214 31.492 31.700 0.010 0.000 0.785 167 V N 0.284 120.193 119.914 -0.009 0.000 2.317 167 V HA -0.334 3.749 4.120 -0.060 0.000 0.251 167 V C 2.847 178.953 176.094 0.020 0.000 1.065 167 V CA 2.265 64.556 62.300 -0.014 0.000 1.049 167 V CB -2.013 29.738 31.823 -0.120 0.000 0.651 167 V HN 0.165 nan 8.190 nan 0.000 0.450 168 c N -0.510 118.069 118.600 -0.034 0.000 2.413 168 c HA -0.206 4.328 4.570 -0.060 0.000 0.277 168 c C 2.830 177.103 174.090 0.305 0.000 1.228 168 c CA 1.532 57.915 56.329 0.089 0.000 1.731 168 c CB -0.957 41.564 42.510 0.018 0.000 2.042 168 c HN 0.564 nan 8.230 nan 0.000 0.468 169 K N 0.517 121.044 120.400 0.211 0.000 2.032 169 K HA -0.164 4.120 4.320 -0.060 0.000 0.209 169 K C 1.145 177.843 176.600 0.164 0.000 1.048 169 K CA 1.854 58.254 56.287 0.188 0.000 0.927 169 K CB -0.221 32.352 32.500 0.121 0.000 0.712 169 K HN 0.404 nan 8.250 nan 0.000 0.441 170 D N -0.599 119.886 120.400 0.143 0.000 2.352 170 D HA -0.053 4.550 4.640 -0.060 0.000 0.232 170 D C 1.268 177.668 176.300 0.166 0.000 1.055 170 D CA 0.548 54.625 54.000 0.129 0.000 0.891 170 D CB 0.252 41.112 40.800 0.102 0.000 0.897 170 D HN 0.232 nan 8.370 nan 0.000 0.529 171 S N -2.087 113.753 115.700 0.234 0.000 2.517 171 S HA 0.106 4.540 4.470 -0.060 0.000 0.214 171 S C 0.908 175.641 174.600 0.221 0.000 0.991 171 S CA -0.123 58.242 58.200 0.275 0.000 0.906 171 S CB 0.751 64.235 63.200 0.474 0.000 0.789 171 S HN 0.083 nan 8.310 nan 0.000 0.513 172 T N -0.054 114.618 114.554 0.195 0.000 2.792 172 T HA 0.464 4.778 4.350 -0.060 0.000 0.303 172 T C -0.292 174.456 174.700 0.080 0.000 1.310 172 T CA -0.782 61.403 62.100 0.141 0.000 1.007 172 T CB 1.478 70.463 68.868 0.195 0.000 1.335 172 T HN 0.089 nan 8.240 nan 0.000 0.504 173 R N 0.667 121.185 120.500 0.029 0.000 2.254 173 R HA 0.337 4.641 4.340 -0.060 0.000 0.195 173 R C 0.626 176.896 176.300 -0.050 0.000 0.957 173 R CA 0.078 56.174 56.100 -0.007 0.000 1.024 173 R CB -0.029 30.257 30.300 -0.023 0.000 0.952 173 R HN 0.535 nan 8.270 nan 0.000 0.484 174 I N 2.038 122.555 120.570 -0.089 0.000 2.754 174 I HA -0.013 4.121 4.170 -0.060 0.000 0.285 174 I C 0.925 176.983 176.117 -0.097 0.000 1.166 174 I CA -0.045 61.139 61.300 -0.194 0.000 1.417 174 I CB 0.401 38.114 38.000 -0.478 0.000 1.382 174 I HN -0.065 nan 8.210 nan 0.000 0.588 175 R N 6.447 126.877 120.500 -0.117 0.000 2.248 175 R HA 0.250 4.554 4.340 -0.060 0.000 0.337 175 R C -0.755 175.540 176.300 -0.008 0.000 1.106 175 R CA -0.681 55.390 56.100 -0.049 0.000 0.959 175 R CB 0.221 30.480 30.300 -0.067 0.000 1.075 175 R HN 0.430 nan 8.270 nan 0.000 0.480 176 I N 4.590 125.207 120.570 0.078 0.000 2.441 176 I HA 0.048 4.182 4.170 -0.060 0.000 0.287 176 I C 1.205 177.406 176.117 0.139 0.000 1.049 176 I CA 0.245 61.655 61.300 0.182 0.000 1.381 176 I CB 1.007 39.170 38.000 0.270 0.000 1.409 176 I HN 0.670 nan 8.210 nan 0.000 0.523 177 T N 1.264 115.909 114.554 0.151 0.000 2.919 177 T HA 0.352 4.666 4.350 -0.060 0.000 0.282 177 T C 0.697 175.468 174.700 0.118 0.000 1.020 177 T CA -0.609 61.551 62.100 0.101 0.000 0.994 177 T CB 1.506 70.411 68.868 0.062 0.000 1.180 177 T HN 0.425 nan 8.240 nan 0.000 0.566 178 D N 0.447 120.888 120.400 0.068 0.000 2.310 178 D HA -0.011 4.593 4.640 -0.060 0.000 0.212 178 D C 1.181 177.505 176.300 0.039 0.000 0.965 178 D CA 0.708 54.734 54.000 0.043 0.000 0.879 178 D CB -0.162 40.636 40.800 -0.003 0.000 0.921 178 D HN 0.469 nan 8.370 nan 0.000 0.510 179 N N -0.161 118.581 118.700 0.070 0.000 2.370 179 N HA 0.076 4.780 4.740 -0.060 0.000 0.198 179 N C 0.167 175.809 175.510 0.220 0.000 1.156 179 N CA 0.248 53.361 53.050 0.104 0.000 0.839 179 N CB 0.467 38.984 38.487 0.051 0.000 0.989 179 N HN 0.285 nan 8.380 nan 0.000 0.468 180 M N -0.059 119.693 119.600 0.252 0.000 2.658 180 M HA 0.503 4.947 4.480 -0.060 0.000 0.295 180 M C -1.259 175.221 176.300 0.300 0.000 1.248 180 M CA -1.090 54.360 55.300 0.250 0.000 0.843 180 M CB 2.581 35.383 32.600 0.336 0.000 1.749 180 M HN -0.040 nan 8.290 nan 0.000 0.464 181 F N -0.203 119.787 119.950 0.066 0.000 2.631 181 F HA 0.849 5.339 4.527 -0.061 0.000 0.308 181 F C -1.056 174.536 175.800 -0.346 0.000 1.097 181 F CA -1.571 56.362 58.000 -0.111 0.000 0.952 181 F CB 0.735 39.647 39.000 -0.146 0.000 1.307 181 F HN 0.838 nan 8.300 nan 0.000 0.450 182 c N 2.111 120.502 118.600 -0.348 0.000 2.454 182 c HA 1.022 5.556 4.570 -0.060 0.000 0.336 182 c C -0.354 173.584 174.090 -0.254 0.000 1.189 182 c CA -0.001 55.913 56.329 -0.692 0.000 1.877 182 c CB 0.517 42.248 42.510 -1.299 0.000 2.348 182 c HN 1.516 nan 8.230 nan 0.000 0.508 183 A N 2.117 124.861 122.820 -0.127 0.000 2.455 183 A HA 0.725 5.009 4.320 -0.060 0.000 0.300 183 A C -1.372 176.296 177.584 0.140 0.000 1.040 183 A CA -0.482 51.563 52.037 0.014 0.000 0.697 183 A CB 0.615 19.651 19.000 0.060 0.000 1.265 183 A HN 0.891 nan 8.150 nan 0.000 0.407 184 Y N 1.200 121.645 120.300 0.243 0.000 2.397 184 Y HA 0.208 4.721 4.550 -0.061 0.000 0.335 184 Y C 1.465 177.542 175.900 0.294 0.000 1.213 184 Y CA 0.423 58.649 58.100 0.211 0.000 1.391 184 Y CB 0.987 39.521 38.460 0.122 0.000 1.293 184 Y HN 0.755 nan 8.280 nan 0.000 0.557 185 K N 1.577 122.241 120.400 0.440 0.000 2.418 185 K HA 0.007 4.290 4.320 -0.060 0.000 0.195 185 K C -0.030 176.695 176.600 0.208 0.000 1.035 185 K CA 0.107 56.612 56.287 0.363 0.000 1.003 185 K CB -0.022 32.653 32.500 0.292 0.000 0.793 185 K HN 0.584 nan 8.250 nan 0.000 0.494 186 K N 1.404 121.597 120.400 -0.345 0.000 2.406 186 K HA -0.291 3.993 4.320 -0.060 0.000 0.443 186 K C 0.070 176.346 176.600 -0.541 0.000 2.139 186 K CA 1.217 57.172 56.287 -0.553 0.000 1.603 186 K CB -0.306 31.608 32.500 -0.978 0.000 0.989 186 K HN 0.358 nan 8.250 nan 0.000 0.477 187 R N -0.449 119.880 120.500 -0.284 0.000 3.080 187 R HA 0.809 5.113 4.340 -0.060 0.000 0.248 187 R C -0.218 176.177 176.300 0.159 0.000 1.324 187 R CA -0.713 55.395 56.100 0.012 0.000 1.036 187 R CB 1.560 31.872 30.300 0.021 0.000 1.360 187 R HN 1.009 nan 8.270 nan 0.000 0.479 188 G N -0.023 108.883 108.800 0.177 0.000 2.375 188 G HA2 0.294 4.218 3.960 -0.060 0.000 0.663 188 G HA3 0.294 4.218 3.960 -0.060 0.000 0.663 188 G C -1.937 173.073 174.900 0.183 0.000 1.391 188 G CA -0.058 45.145 45.100 0.172 0.000 0.949 188 G HN 0.841 nan 8.290 nan 0.000 0.646 189 D N -1.225 119.264 120.400 0.148 0.000 2.890 189 D HA 0.721 5.324 4.640 -0.060 0.000 0.306 189 D C 0.148 176.525 176.300 0.128 0.000 1.280 189 D CA 0.730 54.819 54.000 0.149 0.000 0.742 189 D CB 0.943 41.811 40.800 0.114 0.000 1.266 189 D HN 1.447 nan 8.370 nan 0.000 0.433 190 A N -0.286 122.610 122.820 0.128 0.000 2.242 190 A HA 0.828 5.112 4.320 -0.060 0.000 0.304 190 A C -0.068 177.567 177.584 0.085 0.000 1.100 190 A CA -0.089 52.013 52.037 0.109 0.000 0.860 190 A CB 0.953 20.023 19.000 0.118 0.000 1.168 190 A HN 0.708 nan 8.150 nan 0.000 0.503 191 c N -1.468 117.184 118.600 0.088 0.000 3.251 191 c HA 0.460 4.994 4.570 -0.060 0.000 0.376 191 c C -0.719 173.430 174.090 0.098 0.000 1.791 191 c CA -0.575 55.804 56.329 0.084 0.000 1.163 191 c CB 0.462 43.017 42.510 0.075 0.000 2.128 191 c HN 0.936 nan 8.230 nan 0.000 0.429 192 E N 0.374 120.630 120.200 0.093 0.000 2.465 192 E HA 0.358 4.672 4.350 -0.060 0.000 0.260 192 E C 0.860 177.528 176.600 0.113 0.000 0.980 192 E CA 1.404 57.866 56.400 0.103 0.000 0.927 192 E CB 0.282 30.033 29.700 0.084 0.000 0.934 192 E HN 1.232 nan 8.360 nan 0.000 0.459 193 G N 3.764 112.642 108.800 0.131 0.000 2.176 193 G HA2 -0.221 3.703 3.960 -0.060 0.000 0.232 193 G HA3 -0.221 3.703 3.960 -0.060 0.000 0.232 193 G C 0.437 175.438 174.900 0.169 0.000 0.986 193 G CA 0.156 45.344 45.100 0.147 0.000 0.643 193 G HN 0.580 nan 8.290 nan 0.000 0.522 194 D N 0.537 121.028 120.400 0.151 0.000 2.338 194 D HA 0.182 4.786 4.640 -0.060 0.000 0.208 194 D C 1.520 177.906 176.300 0.144 0.000 0.997 194 D CA 0.723 54.809 54.000 0.144 0.000 0.880 194 D CB 0.006 40.879 40.800 0.122 0.000 0.980 194 D HN 0.341 nan 8.370 nan 0.000 0.509 195 S N -0.411 115.376 115.700 0.145 0.000 2.554 195 S HA 0.283 4.716 4.470 -0.060 0.000 0.290 195 S C 1.554 176.192 174.600 0.064 0.000 1.309 195 S CA 0.982 59.252 58.200 0.117 0.000 1.047 195 S CB 0.756 64.035 63.200 0.132 0.000 0.828 195 S HN 0.490 nan 8.310 nan 0.000 0.509 196 G N 1.623 110.450 108.800 0.045 0.000 2.225 196 G HA2 -0.183 3.741 3.960 -0.060 0.000 0.254 196 G HA3 -0.183 3.741 3.960 -0.060 0.000 0.254 196 G C 0.389 175.368 174.900 0.132 0.000 0.988 196 G CA -0.031 45.104 45.100 0.057 0.000 0.625 196 G HN 1.144 nan 8.290 nan 0.000 0.527 197 G N 0.756 109.650 108.800 0.157 0.000 2.572 197 G HA2 0.631 4.555 3.960 -0.060 0.000 0.261 197 G HA3 0.631 4.555 3.960 -0.060 0.000 0.261 197 G C -2.109 172.924 174.900 0.220 0.000 1.197 197 G CA -0.355 44.854 45.100 0.181 0.000 0.870 197 G HN 0.345 nan 8.290 nan 0.000 0.548 198 P HA 0.344 nan 4.420 nan 0.000 0.290 198 P C -1.512 175.941 177.300 0.254 0.000 1.275 198 P CA -0.631 62.608 63.100 0.233 0.000 0.841 198 P CB 1.699 33.513 31.700 0.189 0.000 1.042 199 F N 4.404 124.421 119.950 0.111 0.000 2.375 199 F HA 0.413 4.904 4.527 -0.059 0.000 0.361 199 F C -0.637 175.208 175.800 0.076 0.000 1.117 199 F CA -0.668 57.352 58.000 0.033 0.000 1.037 199 F CB 0.857 39.757 39.000 -0.166 0.000 1.192 199 F HN 0.164 nan 8.300 nan 0.000 0.452 200 V N 4.877 124.742 119.914 -0.083 0.000 2.769 200 V HA 0.719 4.803 4.120 -0.060 0.000 0.312 200 V C -0.803 175.372 176.094 0.136 0.000 1.061 200 V CA -0.890 61.481 62.300 0.118 0.000 0.931 200 V CB 2.008 33.939 31.823 0.179 0.000 1.010 200 V HN 0.794 nan 8.190 nan 0.000 0.433 201 M N 3.106 122.834 119.600 0.214 0.000 2.530 201 M HA 0.571 5.015 4.480 -0.060 0.000 0.307 201 M C -0.800 175.451 176.300 -0.082 0.000 1.161 201 M CA -0.661 54.683 55.300 0.073 0.000 0.903 201 M CB 2.706 35.330 32.600 0.039 0.000 1.711 201 M HN 0.784 nan 8.290 nan 0.000 0.451 202 K N 1.121 121.224 120.400 -0.494 0.000 2.234 202 K HA 0.350 4.634 4.320 -0.060 0.000 0.277 202 K C 0.262 176.658 176.600 -0.341 0.000 1.038 202 K CA -0.180 55.615 56.287 -0.820 0.000 0.888 202 K CB 1.573 33.265 32.500 -1.347 0.000 1.091 202 K HN 0.751 nan 8.250 nan 0.000 0.467 203 S N 3.767 119.382 115.700 -0.141 0.000 2.118 203 S HA -0.179 4.255 4.470 -0.060 0.000 0.160 203 S C 0.807 175.337 174.600 -0.116 0.000 1.407 203 S CA 1.321 59.490 58.200 -0.052 0.000 2.425 203 S CB -0.442 62.833 63.200 0.125 0.000 0.270 203 S HN 1.048 nan 8.310 nan 0.000 0.349 204 N N 0.967 119.669 118.700 0.002 0.000 2.231 204 N HA -0.432 4.272 4.740 -0.060 0.000 0.232 204 N C 0.302 175.806 175.510 -0.010 0.000 1.357 204 N CA 1.473 54.531 53.050 0.013 0.000 0.795 204 N CB -1.974 36.545 38.487 0.053 0.000 1.266 204 N HN 0.928 nan 8.380 nan 0.000 0.616 205 N N -0.983 117.689 118.700 -0.047 0.000 2.714 205 N HA -0.265 4.439 4.740 -0.060 0.000 0.250 205 N C -0.849 174.582 175.510 -0.131 0.000 1.117 205 N CA 1.043 54.030 53.050 -0.106 0.000 0.719 205 N CB -0.673 37.770 38.487 -0.073 0.000 1.081 205 N HN 0.557 nan 8.380 nan 0.000 0.557 206 R N -0.558 119.875 120.500 -0.111 0.000 2.598 206 R HA 0.425 4.729 4.340 -0.060 0.000 0.279 206 R C -0.762 175.362 176.300 -0.293 0.000 0.984 206 R CA -0.498 55.502 56.100 -0.166 0.000 0.999 206 R CB 0.624 30.788 30.300 -0.228 0.000 1.114 206 R HN 0.177 nan 8.270 nan 0.000 0.493 207 W N 1.660 122.799 121.300 -0.269 0.000 2.351 207 W HA 0.307 4.935 4.660 -0.054 0.000 0.311 207 W C -0.591 175.597 176.519 -0.552 0.000 1.168 207 W CA 0.067 57.245 57.345 -0.278 0.000 1.200 207 W CB 0.660 29.972 29.460 -0.246 0.000 1.221 207 W HN 0.395 nan 8.180 nan 0.000 0.519 208 Y N 1.013 121.323 120.300 0.015 0.000 2.499 208 Y HA 0.241 4.755 4.550 -0.059 0.000 0.347 208 Y C -0.030 175.842 175.900 -0.047 0.000 0.987 208 Y CA -1.423 56.641 58.100 -0.060 0.000 1.044 208 Y CB 1.953 40.385 38.460 -0.046 0.000 1.245 208 Y HN 0.281 nan 8.280 nan 0.000 0.461 209 Q N 2.981 122.835 119.800 0.090 0.000 2.349 209 Q HA 0.250 4.554 4.340 -0.060 0.000 0.254 209 Q C -0.087 176.017 176.000 0.174 0.000 0.980 209 Q CA -0.349 55.510 55.803 0.094 0.000 0.924 209 Q CB 0.604 29.361 28.738 0.033 0.000 1.209 209 Q HN 0.737 nan 8.270 nan 0.000 0.445 210 M N 1.819 121.550 119.600 0.218 0.000 2.465 210 M HA 0.326 4.770 4.480 -0.060 0.000 0.249 210 M C 0.559 177.023 176.300 0.275 0.000 1.130 210 M CA 0.361 55.753 55.300 0.152 0.000 1.067 210 M CB 0.577 33.205 32.600 0.046 0.000 1.394 210 M HN 0.583 nan 8.290 nan 0.000 0.483 211 G N 0.529 109.552 108.800 0.372 0.000 2.623 211 G HA2 0.672 4.596 3.960 -0.060 0.000 0.290 211 G HA3 0.672 4.596 3.960 -0.060 0.000 0.290 211 G C -1.685 173.400 174.900 0.308 0.000 1.437 211 G CA -0.661 44.650 45.100 0.352 0.000 0.798 211 G HN 0.108 nan 8.290 nan 0.000 0.488 212 I N 0.688 121.416 120.570 0.262 0.000 2.498 212 I HA 0.289 4.423 4.170 -0.060 0.000 0.290 212 I C 0.086 176.360 176.117 0.262 0.000 1.032 212 I CA -1.166 60.288 61.300 0.257 0.000 1.073 212 I CB 2.317 40.422 38.000 0.174 0.000 1.251 212 I HN 0.198 nan 8.210 nan 0.000 0.426 213 V N 5.028 125.107 119.914 0.275 0.000 2.475 213 V HA -0.045 4.038 4.120 -0.060 0.000 0.292 213 V C 0.877 176.990 176.094 0.031 0.000 1.003 213 V CA 0.750 63.088 62.300 0.063 0.000 1.120 213 V CB 0.607 32.517 31.823 0.144 0.000 0.937 213 V HN 0.957 nan 8.190 nan 0.000 0.476 214 S N 4.823 120.467 115.700 -0.094 0.000 2.877 214 S HA 0.356 4.790 4.470 -0.060 0.000 0.230 214 S C 0.023 174.807 174.600 0.307 0.000 0.999 214 S CA 0.027 58.331 58.200 0.174 0.000 0.866 214 S CB 0.485 63.807 63.200 0.203 0.000 0.819 214 S HN 0.896 nan 8.310 nan 0.000 0.607 215 W N -0.392 120.891 121.300 -0.027 0.000 2.959 215 W HA 0.613 5.237 4.660 -0.061 0.000 0.358 215 W C -0.745 175.784 176.519 0.016 0.000 1.228 215 W CA -0.619 56.705 57.345 -0.034 0.000 1.183 215 W CB 0.372 29.782 29.460 -0.084 0.000 1.467 215 W HN 0.507 nan 8.180 nan 0.000 0.578 216 G N 0.579 109.606 108.800 0.378 0.000 2.442 216 G HA2 0.393 4.317 3.960 -0.060 0.000 0.296 216 G HA3 0.393 4.317 3.960 -0.060 0.000 0.296 216 G C -1.835 173.229 174.900 0.273 0.000 1.564 216 G CA -0.896 44.361 45.100 0.262 0.000 0.828 216 G HN 0.507 nan 8.290 nan 0.000 0.571 220 c N 0.833 119.463 118.600 0.049 0.000 3.114 220 c HA 0.825 5.359 4.570 -0.060 0.000 0.215 220 c C 0.168 174.283 174.090 0.041 0.000 1.759 220 c CA -0.592 55.767 56.329 0.051 0.000 1.455 220 c CB -1.541 41.002 42.510 0.055 0.000 2.528 220 c HN 0.579 nan 8.230 nan 0.000 0.511 221 R N 0.519 121.018 120.500 -0.002 0.000 3.964 221 R HA 0.114 4.418 4.340 -0.060 0.000 0.244 221 R C -2.091 174.173 176.300 -0.060 0.000 1.004 221 R CA -0.528 55.562 56.100 -0.017 0.000 1.148 221 R CB 0.860 31.156 30.300 -0.007 0.000 1.234 221 R HN 0.279 nan 8.270 nan 0.000 0.567 222 D N 0.309 120.681 120.400 -0.047 0.000 2.423 222 D HA 0.254 4.858 4.640 -0.060 0.000 0.238 222 D C 1.428 177.660 176.300 -0.113 0.000 1.142 222 D CA 1.735 55.695 54.000 -0.068 0.000 0.884 222 D CB 0.523 41.308 40.800 -0.025 0.000 1.199 222 D HN 0.749 nan 8.370 nan 0.000 0.438 223 G N 0.197 108.892 108.800 -0.175 0.000 2.180 223 G HA2 -0.285 3.639 3.960 -0.060 0.000 0.263 223 G HA3 -0.285 3.639 3.960 -0.060 0.000 0.263 223 G C 0.277 174.984 174.900 -0.323 0.000 0.989 223 G CA 0.505 45.497 45.100 -0.180 0.000 0.692 223 G HN 0.350 nan 8.290 nan 0.000 0.526 224 K N -0.936 119.182 120.400 -0.471 0.000 2.238 224 K HA 0.842 5.126 4.320 -0.060 0.000 0.239 224 K C -0.611 175.532 176.600 -0.762 0.000 0.987 224 K CA -0.837 55.225 56.287 -0.376 0.000 0.857 224 K CB 1.398 33.837 32.500 -0.102 0.000 1.154 224 K HN 0.182 nan 8.250 nan 0.000 0.439 225 Y N -1.770 118.590 120.300 0.100 0.000 2.597 225 Y HA 0.468 4.981 4.550 -0.061 0.000 0.340 225 Y C 0.616 176.474 175.900 -0.069 0.000 1.097 225 Y CA -1.193 56.903 58.100 -0.008 0.000 1.037 225 Y CB 1.871 40.264 38.460 -0.113 0.000 1.305 225 Y HN 0.654 nan 8.280 nan 0.000 0.463 226 G N 0.705 109.503 108.800 -0.004 0.000 2.420 226 G HA2 0.523 4.447 3.960 -0.060 0.000 0.284 226 G HA3 0.523 4.447 3.960 -0.060 0.000 0.284 226 G C -1.640 172.839 174.900 -0.701 0.000 1.177 226 G CA -0.198 44.769 45.100 -0.222 0.000 0.841 226 G HN 0.290 nan 8.290 nan 0.000 0.527 227 F N 0.217 119.572 119.950 -0.991 0.000 2.495 227 F HA 0.577 5.068 4.527 -0.061 0.000 0.327 227 F C -0.561 174.516 175.800 -1.206 0.000 1.103 227 F CA -0.473 56.833 58.000 -1.157 0.000 0.949 227 F CB 2.210 40.024 39.000 -1.976 0.000 1.142 227 F HN 0.330 nan 8.300 nan 0.000 0.457 228 Y N -0.167 119.739 120.300 -0.656 0.000 2.512 228 Y HA 0.413 4.926 4.550 -0.061 0.000 0.348 228 Y C 0.009 175.627 175.900 -0.471 0.000 0.990 228 Y CA -1.419 56.288 58.100 -0.655 0.000 1.033 228 Y CB 1.831 39.516 38.460 -1.292 0.000 1.259 228 Y HN 0.393 nan 8.280 nan 0.000 0.461 229 T N 2.374 116.915 114.554 -0.021 0.000 2.834 229 T HA -0.038 4.276 4.350 -0.060 0.000 0.298 229 T C -0.163 174.656 174.700 0.199 0.000 0.966 229 T CA -0.136 62.026 62.100 0.105 0.000 1.141 229 T CB -0.185 68.762 68.868 0.131 0.000 0.905 229 T HN 0.488 nan 8.240 nan 0.000 0.535 230 H N 4.641 123.832 119.070 0.201 0.000 3.205 230 H HA 0.140 4.661 4.556 -0.060 0.000 0.262 230 H C 0.995 176.477 175.328 0.257 0.000 1.333 230 H CA -0.573 55.691 56.048 0.359 0.000 1.499 230 H CB -0.215 29.745 29.762 0.330 0.000 1.609 230 H HN 0.408 nan 8.280 nan 0.000 0.498 231 V N 5.831 125.973 119.914 0.381 0.000 2.380 231 V HA -0.302 3.782 4.120 -0.060 0.000 0.251 231 V C 2.173 178.479 176.094 0.354 0.000 1.063 231 V CA 1.998 64.489 62.300 0.319 0.000 1.055 231 V CB -0.941 31.032 31.823 0.249 0.000 0.657 231 V HN 0.608 nan 8.190 nan 0.000 0.455 232 F N 0.990 121.143 119.950 0.338 0.000 2.102 232 F HA -0.134 4.356 4.527 -0.061 0.000 0.298 232 F C 2.584 178.532 175.800 0.247 0.000 1.105 232 F CA 1.664 59.831 58.000 0.279 0.000 1.239 232 F CB -0.387 38.771 39.000 0.264 0.000 0.991 232 F HN -0.077 nan 8.300 nan 0.000 0.474 233 R N 0.290 120.866 120.500 0.127 0.000 2.139 233 R HA -0.131 4.173 4.340 -0.060 0.000 0.243 233 R C 1.807 178.051 176.300 -0.093 0.000 1.145 233 R CA 1.492 57.492 56.100 -0.166 0.000 0.976 233 R CB -0.652 29.502 30.300 -0.244 0.000 0.866 233 R HN 0.381 nan 8.270 nan 0.000 0.449 234 L N -0.279 120.972 121.223 0.047 0.000 2.728 234 L HA 0.113 4.417 4.340 -0.060 0.000 0.238 234 L C 2.054 179.034 176.870 0.183 0.000 1.143 234 L CA -0.014 54.919 54.840 0.156 0.000 0.937 234 L CB 0.102 42.287 42.059 0.211 0.000 1.225 234 L HN -0.032 nan 8.230 nan 0.000 0.507 235 K N 0.723 121.129 120.400 0.011 0.000 2.020 235 K HA -0.231 4.053 4.320 -0.060 0.000 0.212 235 K C 1.851 178.444 176.600 -0.011 0.000 1.050 235 K CA 1.506 57.789 56.287 -0.007 0.000 0.929 235 K CB 0.205 32.657 32.500 -0.081 0.000 0.714 235 K HN -0.028 nan 8.250 nan 0.000 0.443 236 K N -0.263 120.109 120.400 -0.046 0.000 2.211 236 K HA -0.179 4.105 4.320 -0.060 0.000 0.204 236 K C 1.367 177.969 176.600 0.003 0.000 1.047 236 K CA 1.262 57.529 56.287 -0.033 0.000 0.935 236 K CB -0.471 32.008 32.500 -0.034 0.000 0.728 236 K HN 0.430 nan 8.250 nan 0.000 0.452 237 W N 0.703 121.961 121.300 -0.070 0.000 2.409 237 W HA -0.031 4.592 4.660 -0.061 0.000 0.299 237 W C 1.422 177.881 176.519 -0.100 0.000 1.203 237 W CA 1.085 58.379 57.345 -0.085 0.000 1.298 237 W CB -0.194 29.218 29.460 -0.080 0.000 1.127 237 W HN -0.048 nan 8.180 nan 0.000 0.528 238 I N 0.902 121.343 120.570 -0.214 0.000 2.099 238 I HA -0.403 3.731 4.170 -0.060 0.000 0.239 238 I C 2.648 178.441 176.117 -0.539 0.000 1.066 238 I CA 1.971 62.986 61.300 -0.477 0.000 1.324 238 I CB -1.033 36.895 38.000 -0.121 0.000 1.037 238 I HN 0.077 nan 8.210 nan 0.000 0.401 239 Q N 0.684 120.291 119.800 -0.321 0.000 2.012 239 Q HA -0.315 3.989 4.340 -0.060 0.000 0.211 239 Q C 2.341 178.138 176.000 -0.339 0.000 1.009 239 Q CA 1.924 57.560 55.803 -0.278 0.000 0.866 239 Q CB -0.391 28.251 28.738 -0.160 0.000 0.945 239 Q HN 0.276 nan 8.270 nan 0.000 0.414 240 K N 0.751 120.956 120.400 -0.324 0.000 2.052 240 K HA -0.215 4.069 4.320 -0.060 0.000 0.215 240 K C 2.046 178.406 176.600 -0.400 0.000 1.053 240 K CA 1.961 58.055 56.287 -0.321 0.000 0.934 240 K CB -0.773 31.561 32.500 -0.277 0.000 0.717 240 K HN 0.305 nan 8.250 nan 0.000 0.450 241 V N 0.162 119.728 119.914 -0.581 0.000 2.626 241 V HA -0.136 3.948 4.120 -0.060 0.000 0.252 241 V C 2.228 178.077 176.094 -0.409 0.000 1.067 241 V CA 1.328 63.359 62.300 -0.448 0.000 1.081 241 V CB -0.188 31.120 31.823 -0.858 0.000 0.686 241 V HN 0.302 nan 8.190 nan 0.000 0.468 242 I N 0.306 120.510 120.570 -0.610 0.000 2.286 242 I HA -0.091 4.043 4.170 -0.060 0.000 0.245 242 I C 2.399 178.364 176.117 -0.253 0.000 1.104 242 I CA 1.628 62.574 61.300 -0.591 0.000 1.397 242 I CB -0.507 37.077 38.000 -0.694 0.000 1.072 242 I HN 0.302 nan 8.210 nan 0.000 0.417 243 D N 0.655 120.899 120.400 -0.261 0.000 2.106 243 D HA -0.252 4.352 4.640 -0.060 0.000 0.194 243 D C 2.020 178.177 176.300 -0.238 0.000 0.988 243 D CA 1.358 55.239 54.000 -0.199 0.000 0.845 243 D CB -0.578 40.104 40.800 -0.196 0.000 0.990 243 D HN 0.203 nan 8.370 nan 0.000 0.448 244 Q N -0.858 118.701 119.800 -0.402 0.000 2.142 244 Q HA -0.176 4.128 4.340 -0.060 0.000 0.213 244 Q C 0.200 175.753 176.000 -0.744 0.000 1.004 244 Q CA 1.561 56.931 55.803 -0.721 0.000 0.883 244 Q CB -0.028 27.983 28.738 -1.213 0.000 0.939 244 Q HN 0.196 nan 8.270 nan 0.000 0.413 245 F N 0.000 119.923 119.950 -0.044 0.000 2.286 245 F HA 0.000 4.491 4.527 -0.060 0.000 0.279 245 F CA 0.000 58.053 58.000 0.088 0.000 1.383 245 F CB 0.000 39.081 39.000 0.134 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574