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 1qvf_1_D DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.866 175.800 0.110 0.000 0.967 10 F CA 0.000 58.067 58.000 0.111 0.000 1.383 10 F CB 0.000 39.072 39.000 0.119 0.000 1.145 11 H N 2.285 120.540 119.070 -1.358 0.000 2.190 11 H HA 0.249 4.805 4.556 -0.000 0.000 0.357 11 H C 1.183 176.288 175.328 -0.371 0.000 1.993 11 H CA 1.056 56.652 56.048 -0.753 0.000 1.395 11 H CB 0.023 29.206 29.762 -0.965 0.000 1.620 11 H HN 0.784 nan 8.280 nan 0.000 0.530 12 E N -1.930 117.921 120.200 -0.581 0.000 5.086 12 E HA -0.217 4.133 4.350 -0.000 0.000 0.187 12 E C 0.857 177.323 176.600 -0.224 0.000 1.056 12 E CA 1.576 57.699 56.400 -0.461 0.000 2.105 12 E CB -0.785 28.498 29.700 -0.694 0.000 1.787 12 E HN 0.564 nan 8.360 nan 0.000 0.445 13 M N -0.386 119.101 119.600 -0.188 0.000 2.404 13 M HA 0.236 4.716 4.480 -0.000 0.000 0.271 13 M C 1.231 177.543 176.300 0.021 0.000 1.128 13 M CA 0.377 55.643 55.300 -0.056 0.000 0.982 13 M CB 0.579 33.162 32.600 -0.028 0.000 1.445 13 M HN 0.083 nan 8.290 nan 0.000 0.495 14 R N 0.803 121.293 120.500 -0.018 0.000 2.453 14 R HA 0.160 4.500 4.340 -0.000 0.000 0.233 14 R C 0.028 176.300 176.300 -0.048 0.000 0.895 14 R CA 0.168 56.273 56.100 0.010 0.000 1.028 14 R CB 0.852 31.214 30.300 0.103 0.000 1.255 14 R HN 0.538 nan 8.270 nan 0.000 0.571 15 E N 2.677 122.845 120.200 -0.054 0.000 2.290 15 E HA 0.263 4.613 4.350 -0.000 0.000 0.277 15 E C -2.381 174.108 176.600 -0.186 0.000 1.035 15 E CA -2.105 54.255 56.400 -0.066 0.000 0.873 15 E CB 0.423 30.121 29.700 -0.003 0.000 1.029 15 E HN -0.179 nan 8.360 nan 0.000 0.419 16 P HA -0.130 nan 4.420 nan 0.000 0.272 16 P C -0.720 176.078 177.300 -0.837 0.000 1.225 16 P CA 0.414 63.144 63.100 -0.617 0.000 0.800 16 P CB 0.352 31.572 31.700 -0.801 0.000 0.894 17 R N -0.537 119.507 120.500 -0.760 0.000 2.709 17 R HA 0.477 4.817 4.340 -0.000 0.000 0.270 17 R C -1.547 174.628 176.300 -0.207 0.000 1.038 17 R CA -0.851 54.995 56.100 -0.423 0.000 0.872 17 R CB 0.447 30.638 30.300 -0.181 0.000 1.259 17 R HN 0.187 nan 8.270 nan 0.000 0.473 18 I N 1.663 122.245 120.570 0.020 0.000 2.371 18 I HA 0.181 4.351 4.170 -0.000 0.000 0.290 18 I C -0.057 176.061 176.117 0.002 0.000 1.028 18 I CA -0.046 61.295 61.300 0.069 0.000 1.345 18 I CB 1.356 39.457 38.000 0.169 0.000 1.407 18 I HN 0.592 nan 8.210 nan 0.000 0.501 19 E N 9.208 129.381 120.200 -0.044 0.000 2.186 19 E HA 0.242 4.592 4.350 -0.000 0.000 0.255 19 E C -1.026 175.541 176.600 -0.054 0.000 0.881 19 E CA -0.699 55.666 56.400 -0.059 0.000 0.752 19 E CB 0.864 30.489 29.700 -0.125 0.000 1.176 19 E HN 0.606 nan 8.360 nan 0.000 0.421 20 K N -0.193 120.186 120.400 -0.035 0.000 7.559 20 K HA -0.146 4.174 4.320 -0.000 0.000 0.589 20 K C -1.820 174.736 176.600 -0.074 0.000 2.590 20 K CA 0.364 56.619 56.287 -0.053 0.000 2.018 20 K CB -0.939 31.527 32.500 -0.056 0.000 2.068 20 K HN 0.159 nan 8.250 nan 0.000 0.260 21 V N 3.029 122.879 119.914 -0.106 0.000 2.482 21 V HA 0.344 4.464 4.120 -0.000 0.000 0.295 21 V C -0.403 175.560 176.094 -0.219 0.000 1.026 21 V CA -0.922 61.288 62.300 -0.150 0.000 0.856 21 V CB 1.863 33.616 31.823 -0.117 0.000 1.001 21 V HN 0.545 nan 8.190 nan 0.000 0.424 22 V N 5.848 125.636 119.914 -0.210 0.000 2.348 22 V HA 0.377 4.497 4.120 -0.000 0.000 0.270 22 V C 0.108 176.073 176.094 -0.215 0.000 1.037 22 V CA -0.554 61.628 62.300 -0.197 0.000 0.872 22 V CB 1.654 33.385 31.823 -0.153 0.000 1.002 22 V HN 0.739 nan 8.190 nan 0.000 0.464 23 V N 3.531 123.302 119.914 -0.237 0.000 2.328 23 V HA 0.651 4.771 4.120 -0.000 0.000 0.278 23 V C -0.330 175.721 176.094 -0.073 0.000 1.021 23 V CA -0.212 61.966 62.300 -0.203 0.000 0.838 23 V CB 1.012 32.635 31.823 -0.335 0.000 0.999 23 V HN 0.992 nan 8.190 nan 0.000 0.447 24 H N 6.141 125.123 119.070 -0.148 0.000 2.717 24 H HA 0.606 5.162 4.556 -0.000 0.000 0.366 24 H C -1.741 173.533 175.328 -0.091 0.000 1.132 24 H CA -1.454 54.528 56.048 -0.111 0.000 1.180 24 H CB 2.323 32.021 29.762 -0.106 0.000 1.678 24 H HN 0.702 nan 8.280 nan 0.000 0.537 25 M N 3.636 122.781 119.600 -0.758 0.000 2.060 25 M HA 0.243 4.723 4.480 -0.000 0.000 0.342 25 M C 0.589 176.415 176.300 -0.790 0.000 1.031 25 M CA -0.726 54.180 55.300 -0.657 0.000 0.981 25 M CB 1.507 33.932 32.600 -0.293 0.000 1.376 25 M HN 0.832 nan 8.290 nan 0.000 0.397 26 G N 5.075 113.347 108.800 -0.881 0.000 2.778 26 G HA2 0.356 4.316 3.960 -0.000 0.000 0.287 26 G HA3 0.356 4.316 3.960 -0.000 0.000 0.287 26 G C 0.230 175.029 174.900 -0.168 0.000 0.747 26 G CA -0.267 44.682 45.100 -0.251 0.000 1.961 26 G HN 0.654 nan 8.290 nan 0.000 0.539 27 I N 0.512 120.962 120.570 -0.201 0.000 3.468 27 I HA 0.388 4.558 4.170 -0.000 0.000 0.276 27 I C 1.531 177.473 176.117 -0.291 0.000 1.182 27 I CA -0.514 60.633 61.300 -0.255 0.000 0.881 27 I CB 0.975 38.799 38.000 -0.293 0.000 1.609 27 I HN 0.293 nan 8.210 nan 0.000 0.780 28 G N -0.055 108.416 108.800 -0.549 0.000 3.993 28 G HA2 0.473 4.433 3.960 -0.000 0.000 0.294 28 G HA3 0.473 4.433 3.960 -0.000 0.000 0.294 28 G C -0.439 174.245 174.900 -0.361 0.000 1.043 28 G CA 0.071 44.949 45.100 -0.371 0.000 0.839 28 G HN 0.864 nan 8.290 nan 0.000 0.516 36 N N 0.400 119.107 118.700 0.012 0.000 2.396 36 N HA -0.208 4.532 4.740 -0.000 0.000 0.191 36 N C 1.437 176.945 175.510 -0.003 0.000 1.015 36 N CA 2.172 55.225 53.050 0.004 0.000 0.893 36 N CB -0.623 37.869 38.487 0.009 0.000 0.956 36 N HN 1.118 nan 8.380 nan 0.000 0.445 37 A N 0.855 123.670 122.820 -0.010 0.000 2.015 37 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 37 A C 2.122 179.690 177.584 -0.027 0.000 1.163 37 A CA 1.063 53.086 52.037 -0.023 0.000 0.646 37 A CB -0.500 18.473 19.000 -0.045 0.000 0.806 37 A HN 0.439 nan 8.150 nan 0.000 0.448 38 E N 0.470 120.656 120.200 -0.024 0.000 2.065 38 E HA -0.253 4.097 4.350 -0.000 0.000 0.201 38 E C 1.423 178.014 176.600 -0.016 0.000 1.016 38 E CA 1.392 57.778 56.400 -0.023 0.000 0.818 38 E CB -0.354 29.335 29.700 -0.019 0.000 0.749 38 E HN 0.605 nan 8.360 nan 0.000 0.453 39 D N 0.891 121.285 120.400 -0.010 0.000 2.192 39 D HA -0.242 4.398 4.640 -0.000 0.000 0.189 39 D C 2.197 178.497 176.300 0.000 0.000 1.007 39 D CA 1.921 55.919 54.000 -0.004 0.000 0.859 39 D CB -0.584 40.214 40.800 -0.002 0.000 0.936 39 D HN 0.424 nan 8.370 nan 0.000 0.447 40 I N -1.506 119.064 120.570 0.000 0.000 2.394 40 I HA -0.159 4.011 4.170 -0.000 0.000 0.251 40 I C 2.551 178.678 176.117 0.016 0.000 1.136 40 I CA 0.924 62.229 61.300 0.009 0.000 1.425 40 I CB -0.528 37.476 38.000 0.006 0.000 1.079 40 I HN -0.065 nan 8.210 nan 0.000 0.425 41 L N 1.665 122.888 121.223 0.001 0.000 2.083 41 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 41 L C 2.839 179.709 176.870 0.001 0.000 1.083 41 L CA 1.583 56.421 54.840 -0.004 0.000 0.752 41 L CB -0.941 41.097 42.059 -0.035 0.000 0.899 41 L HN 0.429 nan 8.230 nan 0.000 0.433 42 G N -0.470 108.329 108.800 -0.002 0.000 2.422 42 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 42 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 42 G C 1.405 176.316 174.900 0.017 0.000 1.146 42 G CA 0.590 45.690 45.100 -0.000 0.000 0.769 42 G HN 0.434 nan 8.290 nan 0.000 0.547 43 E N -0.325 119.890 120.200 0.026 0.000 2.122 43 E HA 0.112 4.462 4.350 -0.000 0.000 0.190 43 E C 2.311 178.951 176.600 0.066 0.000 0.977 43 E CA 0.094 56.517 56.400 0.037 0.000 0.820 43 E CB -0.038 29.679 29.700 0.028 0.000 0.770 43 E HN 0.448 nan 8.360 nan 0.000 0.462 44 I N 1.576 122.200 120.570 0.089 0.000 2.493 44 I HA -0.217 3.953 4.170 -0.000 0.000 0.254 44 I C 2.128 178.417 176.117 0.286 0.000 1.160 44 I CA 1.552 62.955 61.300 0.171 0.000 1.445 44 I CB 0.037 38.160 38.000 0.205 0.000 1.086 44 I HN 0.217 nan 8.210 nan 0.000 0.433 45 T N -3.432 111.215 114.554 0.155 0.000 3.111 45 T HA 0.368 4.718 4.350 -0.000 0.000 0.236 45 T C 1.428 176.170 174.700 0.069 0.000 0.984 45 T CA 0.606 62.763 62.100 0.096 0.000 1.195 45 T CB 0.558 69.365 68.868 -0.102 0.000 0.929 45 T HN 0.351 nan 8.240 nan 0.000 0.431 46 G N 1.479 110.298 108.800 0.032 0.000 2.198 46 G HA2 0.001 3.961 3.960 -0.000 0.000 0.156 46 G HA3 0.001 3.961 3.960 -0.000 0.000 0.156 46 G C -0.228 174.673 174.900 0.003 0.000 1.012 46 G CA 0.037 45.151 45.100 0.023 0.000 0.692 46 G HN 1.029 nan 8.290 nan 0.000 0.492 47 Q N -0.369 119.423 119.800 -0.013 0.000 2.435 47 Q HA 0.726 5.066 4.340 -0.000 0.000 0.282 47 Q C 0.022 176.007 176.000 -0.025 0.000 1.020 47 Q CA -1.289 54.502 55.803 -0.019 0.000 0.820 47 Q CB 0.964 29.687 28.738 -0.026 0.000 1.436 47 Q HN 0.182 nan 8.270 nan 0.000 0.395 48 M N 2.164 121.752 119.600 -0.021 0.000 2.226 48 M HA 0.061 4.540 4.480 -0.000 0.000 0.352 48 M C -2.031 174.251 176.300 -0.029 0.000 1.226 48 M CA -0.326 54.961 55.300 -0.021 0.000 0.943 48 M CB -0.390 32.199 32.600 -0.017 0.000 1.805 48 M HN 0.513 nan 8.290 nan 0.000 0.465 49 P HA 0.460 nan 4.420 nan 0.000 0.280 49 P C -1.166 176.119 177.300 -0.025 0.000 1.272 49 P CA -0.650 62.431 63.100 -0.032 0.000 0.819 49 P CB 1.001 32.683 31.700 -0.031 0.000 1.122 50 V N 1.868 121.768 119.914 -0.023 0.000 2.604 50 V HA 0.340 4.460 4.120 -0.000 0.000 0.305 50 V C 0.373 176.461 176.094 -0.009 0.000 1.043 50 V CA -0.906 61.384 62.300 -0.017 0.000 0.888 50 V CB 1.710 33.521 31.823 -0.021 0.000 0.995 50 V HN 0.473 nan 8.190 nan 0.000 0.429 51 R N 2.220 122.715 120.500 -0.009 0.000 2.811 51 R HA 0.210 4.549 4.340 -0.000 0.000 0.265 51 R C -0.131 176.169 176.300 0.001 0.000 1.026 51 R CA 0.148 56.245 56.100 -0.005 0.000 1.142 51 R CB 0.020 30.316 30.300 -0.008 0.000 1.027 51 R HN 0.665 nan 8.270 nan 0.000 0.465 52 T N 3.397 117.955 114.554 0.007 0.000 3.064 52 T HA 0.227 4.577 4.350 -0.000 0.000 0.367 52 T C 0.021 174.723 174.700 0.003 0.000 1.202 52 T CA -0.622 61.486 62.100 0.014 0.000 1.133 52 T CB 0.758 69.660 68.868 0.056 0.000 1.074 52 T HN 0.217 nan 8.240 nan 0.000 0.519 53 K N 1.645 122.043 120.400 -0.005 0.000 2.180 53 K HA 0.686 5.006 4.320 -0.000 0.000 0.251 53 K C 0.202 176.798 176.600 -0.006 0.000 1.014 53 K CA -0.499 55.785 56.287 -0.006 0.000 0.913 53 K CB 0.637 33.132 32.500 -0.008 0.000 1.008 53 K HN 0.567 nan 8.250 nan 0.000 0.490 54 A N 1.619 124.437 122.820 -0.004 0.000 2.384 54 A HA 0.503 4.823 4.320 -0.000 0.000 0.312 54 A C -1.007 176.576 177.584 -0.001 0.000 1.113 54 A CA -0.800 51.236 52.037 -0.003 0.000 0.779 54 A CB 1.072 20.073 19.000 0.002 0.000 1.307 54 A HN 0.616 nan 8.150 nan 0.000 0.436 55 K N 0.736 121.135 120.400 -0.001 0.000 2.208 55 K HA 0.712 5.032 4.320 -0.000 0.000 0.247 55 K C -0.942 175.661 176.600 0.006 0.000 0.953 55 K CA -0.669 55.618 56.287 0.001 0.000 0.837 55 K CB 1.542 34.039 32.500 -0.004 0.000 1.131 55 K HN 0.782 nan 8.250 nan 0.000 0.431 56 R N -0.180 120.326 120.500 0.009 0.000 0.993 56 R HA -0.115 4.225 4.340 -0.000 0.000 0.431 56 R C -1.051 175.262 176.300 0.021 0.000 1.365 56 R CA 0.274 56.382 56.100 0.013 0.000 1.251 56 R CB -0.970 29.336 30.300 0.011 0.000 3.538 56 R HN 0.660 nan 8.270 nan 0.000 0.512 57 T N 2.597 117.166 114.554 0.025 0.000 2.806 57 T HA 0.577 4.927 4.350 -0.000 0.000 0.290 57 T C -0.167 174.556 174.700 0.038 0.000 0.966 57 T CA -0.496 61.626 62.100 0.037 0.000 1.060 57 T CB 1.264 70.154 68.868 0.037 0.000 0.927 57 T HN 0.290 nan 8.240 nan 0.000 0.485 58 V N 1.841 121.787 119.914 0.053 0.000 3.159 58 V HA 0.522 4.642 4.120 -0.000 0.000 0.308 58 V C 1.462 177.594 176.094 0.064 0.000 1.190 58 V CA -0.795 61.534 62.300 0.048 0.000 1.037 58 V CB 2.031 33.878 31.823 0.040 0.000 1.060 58 V HN 0.896 nan 8.190 nan 0.000 0.437 59 G N 0.661 109.486 108.800 0.042 0.000 2.475 59 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.220 59 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.220 59 G C 0.627 175.565 174.900 0.063 0.000 1.125 59 G CA 1.020 46.139 45.100 0.033 0.000 0.755 59 G HN 0.939 nan 8.290 nan 0.000 0.565 60 E N -0.032 120.219 120.200 0.084 0.000 3.187 60 E HA 0.137 4.487 4.350 -0.000 0.000 0.297 60 E C 0.271 177.002 176.600 0.219 0.000 1.515 60 E CA -0.758 55.712 56.400 0.118 0.000 1.641 60 E CB -1.213 28.539 29.700 0.087 0.000 1.314 60 E HN 0.437 nan 8.360 nan 0.000 0.462 61 F N 1.116 121.080 119.950 0.024 0.000 3.081 61 F HA -0.290 4.237 4.527 -0.000 0.000 0.270 61 F C -0.192 175.625 175.800 0.029 0.000 0.934 61 F CA 0.347 58.361 58.000 0.024 0.000 0.907 61 F CB -0.255 38.760 39.000 0.025 0.000 0.920 61 F HN 0.308 nan 8.300 nan 0.000 0.667 62 D N 1.528 122.072 120.400 0.242 0.000 2.514 62 D HA 0.265 4.905 4.640 -0.000 0.000 0.267 62 D C 0.853 177.219 176.300 0.110 0.000 1.165 62 D CA -0.256 53.818 54.000 0.122 0.000 0.958 62 D CB -0.143 40.705 40.800 0.080 0.000 0.992 62 D HN 0.425 nan 8.370 nan 0.000 0.506 63 I N -0.782 119.867 120.570 0.131 0.000 3.526 63 I HA 0.349 4.519 4.170 -0.000 0.000 0.294 63 I C 1.116 177.269 176.117 0.060 0.000 1.229 63 I CA -0.545 60.815 61.300 0.101 0.000 1.408 63 I CB 0.026 38.107 38.000 0.135 0.000 1.127 63 I HN -0.054 nan 8.210 nan 0.000 0.439 64 R N 2.997 123.523 120.500 0.044 0.000 2.480 64 R HA -0.075 4.265 4.340 -0.000 0.000 0.303 64 R C 1.160 177.469 176.300 0.015 0.000 0.985 64 R CA 0.406 56.518 56.100 0.019 0.000 1.051 64 R CB 0.609 30.906 30.300 -0.006 0.000 0.935 64 R HN 0.478 nan 8.270 nan 0.000 0.410 65 E N 3.287 123.494 120.200 0.013 0.000 2.004 65 E HA -0.030 4.320 4.350 -0.000 0.000 0.193 65 E C 0.284 176.885 176.600 0.003 0.000 0.985 65 E CA 1.025 57.430 56.400 0.008 0.000 0.832 65 E CB -0.249 29.456 29.700 0.007 0.000 0.787 65 E HN 0.763 nan 8.360 nan 0.000 0.466 66 G N 1.353 110.153 108.800 0.000 0.000 2.356 66 G HA2 0.300 4.260 3.960 -0.000 0.000 0.273 66 G HA3 0.300 4.260 3.960 -0.000 0.000 0.273 66 G C -1.217 173.680 174.900 -0.005 0.000 1.213 66 G CA 0.221 45.319 45.100 -0.003 0.000 0.955 66 G HN 0.469 nan 8.290 nan 0.000 0.454 67 D N 1.549 121.945 120.400 -0.006 0.000 2.711 67 D HA 0.202 4.842 4.640 -0.000 0.000 0.204 67 D C -3.285 173.010 176.300 -0.008 0.000 1.257 67 D CA -1.628 52.367 54.000 -0.009 0.000 0.808 67 D CB 0.932 41.725 40.800 -0.011 0.000 1.780 67 D HN 0.095 nan 8.370 nan 0.000 0.537 68 P HA 0.301 nan 4.420 nan 0.000 0.267 68 P C 0.147 177.442 177.300 -0.008 0.000 1.209 68 P CA -0.032 63.064 63.100 -0.006 0.000 0.763 68 P CB 0.512 32.209 31.700 -0.004 0.000 0.816 69 I N 2.572 123.132 120.570 -0.017 0.000 3.336 69 I HA 0.404 4.574 4.170 -0.000 0.000 0.323 69 I C 0.543 176.628 176.117 -0.054 0.000 1.520 69 I CA -0.152 61.121 61.300 -0.044 0.000 0.959 69 I CB 0.620 38.601 38.000 -0.032 0.000 1.463 69 I HN 0.541 nan 8.210 nan 0.000 0.571 70 G N 1.382 110.157 108.800 -0.042 0.000 2.359 70 G HA2 0.513 4.473 3.960 -0.000 0.000 0.314 70 G HA3 0.513 4.473 3.960 -0.000 0.000 0.314 70 G C -1.881 173.015 174.900 -0.006 0.000 1.364 70 G CA -0.094 44.976 45.100 -0.051 0.000 0.978 70 G HN 0.342 nan 8.290 nan 0.000 0.615 71 A N -0.232 122.578 122.820 -0.018 0.000 2.532 71 A HA 1.049 5.369 4.320 -0.000 0.000 0.290 71 A C -0.328 177.284 177.584 0.048 0.000 1.143 71 A CA 0.228 52.270 52.037 0.009 0.000 0.728 71 A CB 2.108 21.093 19.000 -0.025 0.000 1.317 71 A HN 1.848 nan 8.150 nan 0.000 0.414 72 K N -0.909 119.511 120.400 0.034 0.000 2.522 72 K HA 0.815 5.135 4.320 -0.000 0.000 0.275 72 K C -1.915 174.663 176.600 -0.036 0.000 1.006 72 K CA -0.797 55.510 56.287 0.033 0.000 0.890 72 K CB 2.107 34.630 32.500 0.038 0.000 1.475 72 K HN 0.625 nan 8.250 nan 0.000 0.441 73 V N 1.000 120.867 119.914 -0.077 0.000 2.655 73 V HA 0.326 4.446 4.120 -0.000 0.000 0.301 73 V C -0.933 175.074 176.094 -0.144 0.000 1.082 73 V CA -0.730 61.504 62.300 -0.110 0.000 0.899 73 V CB 1.772 33.510 31.823 -0.140 0.000 1.014 73 V HN 0.962 nan 8.190 nan 0.000 0.429 74 T N 3.528 118.014 114.554 -0.113 0.000 2.743 74 T HA 0.794 5.144 4.350 -0.000 0.000 0.292 74 T C -0.610 174.025 174.700 -0.108 0.000 0.972 74 T CA -0.450 61.583 62.100 -0.112 0.000 0.967 74 T CB 0.634 69.457 68.868 -0.076 0.000 0.926 74 T HN 0.381 nan 8.240 nan 0.000 0.459 75 L N 3.538 124.680 121.223 -0.135 0.000 2.317 75 L HA 0.679 5.019 4.340 -0.000 0.000 0.281 75 L C 0.598 177.430 176.870 -0.063 0.000 1.024 75 L CA -1.021 53.754 54.840 -0.108 0.000 0.810 75 L CB 1.678 43.639 42.059 -0.163 0.000 1.240 75 L HN 0.545 nan 8.230 nan 0.000 0.427 76 R N 1.748 122.228 120.500 -0.033 0.000 2.744 76 R HA 0.458 4.798 4.340 -0.000 0.000 0.279 76 R C -0.927 175.377 176.300 0.006 0.000 0.977 76 R CA -0.799 55.294 56.100 -0.011 0.000 0.906 76 R CB 2.000 32.294 30.300 -0.009 0.000 1.197 76 R HN 0.726 nan 8.270 nan 0.000 0.463 77 D N 0.871 121.282 120.400 0.018 0.000 3.624 77 D HA -0.246 4.394 4.640 -0.000 0.000 0.176 77 D C 0.823 177.144 176.300 0.035 0.000 1.162 77 D CA 1.526 55.542 54.000 0.027 0.000 1.089 77 D CB -0.240 40.571 40.800 0.019 0.000 0.579 77 D HN 0.727 nan 8.370 nan 0.000 0.658 78 E N 0.080 120.298 120.200 0.031 0.000 2.085 78 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 78 E C 2.169 178.796 176.600 0.044 0.000 0.994 78 E CA 1.305 57.726 56.400 0.034 0.000 0.801 78 E CB -0.155 29.560 29.700 0.026 0.000 0.743 78 E HN 0.345 nan 8.360 nan 0.000 0.453 79 M N 0.327 119.948 119.600 0.036 0.000 2.195 79 M HA -0.181 4.299 4.480 -0.000 0.000 0.260 79 M C 2.336 178.676 176.300 0.067 0.000 1.066 79 M CA 1.320 56.645 55.300 0.041 0.000 1.089 79 M CB -0.869 31.737 32.600 0.010 0.000 1.377 79 M HN 0.151 nan 8.290 nan 0.000 0.411 80 A N -0.264 122.590 122.820 0.058 0.000 1.935 80 A HA -0.079 4.241 4.320 -0.000 0.000 0.214 80 A C 2.065 179.743 177.584 0.157 0.000 1.178 80 A CA 0.959 53.046 52.037 0.084 0.000 0.640 80 A CB -0.330 18.698 19.000 0.046 0.000 0.825 80 A HN 0.518 nan 8.150 nan 0.000 0.447 81 E N 0.167 120.431 120.200 0.107 0.000 2.015 81 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 81 E C 1.776 178.419 176.600 0.072 0.000 0.991 81 E CA 1.150 57.597 56.400 0.079 0.000 0.802 81 E CB -0.303 29.418 29.700 0.035 0.000 0.759 81 E HN 0.645 nan 8.360 nan 0.000 0.447 82 E N -0.046 120.193 120.200 0.065 0.000 2.339 82 E HA -0.223 4.127 4.350 -0.000 0.000 0.201 82 E C 1.655 178.309 176.600 0.091 0.000 1.015 82 E CA 0.856 57.288 56.400 0.052 0.000 0.841 82 E CB -0.140 29.593 29.700 0.054 0.000 0.754 82 E HN 0.222 nan 8.360 nan 0.000 0.508 83 F N 0.346 120.298 119.950 0.003 0.000 2.274 83 F HA 0.066 4.593 4.527 -0.000 0.000 0.288 83 F C 1.855 177.678 175.800 0.039 0.000 1.069 83 F CA 0.485 58.495 58.000 0.016 0.000 1.343 83 F CB -0.011 38.997 39.000 0.013 0.000 1.089 83 F HN -0.150 nan 8.300 nan 0.000 0.517 84 L N 0.454 121.795 121.223 0.196 0.000 2.265 84 L HA -0.189 4.151 4.340 -0.000 0.000 0.215 84 L C 1.696 178.545 176.870 -0.035 0.000 1.117 84 L CA 0.992 55.904 54.840 0.120 0.000 0.782 84 L CB -0.659 41.528 42.059 0.214 0.000 0.914 84 L HN 0.274 nan 8.230 nan 0.000 0.441 85 Q N -0.592 119.163 119.800 -0.075 0.000 2.452 85 Q HA -0.073 4.267 4.340 -0.000 0.000 0.214 85 Q C 1.128 177.055 176.000 -0.121 0.000 0.966 85 Q CA 1.200 56.928 55.803 -0.124 0.000 0.964 85 Q CB -0.005 28.652 28.738 -0.135 0.000 0.992 85 Q HN 0.640 nan 8.270 nan 0.000 0.517 86 T N -6.647 107.809 114.554 -0.163 0.000 3.200 86 T HA 0.235 4.585 4.350 -0.000 0.000 0.259 86 T C 1.619 176.207 174.700 -0.187 0.000 0.855 86 T CA 0.238 62.236 62.100 -0.170 0.000 0.865 86 T CB -0.290 68.456 68.868 -0.204 0.000 1.270 86 T HN 0.117 nan 8.240 nan 0.000 0.563 87 A N 2.461 125.117 122.820 -0.274 0.000 1.832 87 A HA 0.271 4.591 4.320 -0.000 0.000 0.214 87 A C 2.201 179.822 177.584 0.061 0.000 1.200 87 A CA 1.461 53.438 52.037 -0.099 0.000 0.610 87 A CB -1.158 17.808 19.000 -0.056 0.000 0.842 87 A HN 0.421 nan 8.150 nan 0.000 0.444 88 L N -0.304 120.924 121.223 0.008 0.000 1.991 88 L HA -0.222 4.118 4.340 -0.000 0.000 0.221 88 L C -0.313 176.461 176.870 -0.160 0.000 1.079 88 L CA 2.216 56.953 54.840 -0.172 0.000 0.778 88 L CB -1.901 40.119 42.059 -0.064 0.000 0.893 88 L HN 0.244 nan 8.230 nan 0.000 0.437 89 P HA -0.189 nan 4.420 nan 0.000 0.217 89 P C 1.531 178.801 177.300 -0.049 0.000 1.148 89 P CA 1.399 64.466 63.100 -0.055 0.000 0.834 89 P CB -0.017 31.661 31.700 -0.037 0.000 0.783 90 L N -2.786 118.416 121.223 -0.035 0.000 2.627 90 L HA 0.219 4.559 4.340 -0.000 0.000 0.233 90 L C 0.986 177.866 176.870 0.017 0.000 1.144 90 L CA -0.395 54.449 54.840 0.007 0.000 0.892 90 L CB -0.505 41.580 42.059 0.044 0.000 1.039 90 L HN -0.071 nan 8.230 nan 0.000 0.442 91 A N -0.168 122.602 122.820 -0.084 0.000 2.423 91 A HA 0.616 4.936 4.320 -0.000 0.000 0.304 91 A C 0.177 177.692 177.584 -0.116 0.000 1.104 91 A CA -0.493 51.470 52.037 -0.125 0.000 0.757 91 A CB 1.480 20.182 19.000 -0.496 0.000 1.313 91 A HN 0.217 nan 8.150 nan 0.000 0.423 92 E N 0.616 120.778 120.200 -0.063 0.000 2.629 92 E HA 0.240 4.590 4.350 -0.000 0.000 0.197 92 E C 0.020 176.602 176.600 -0.032 0.000 0.955 92 E CA -0.474 55.900 56.400 -0.043 0.000 1.191 92 E CB -0.338 29.355 29.700 -0.011 0.000 1.175 92 E HN 0.575 nan 8.360 nan 0.000 0.501 93 L N 1.429 122.655 121.223 0.006 0.000 2.515 93 L HA -0.059 4.281 4.340 -0.000 0.000 0.313 93 L C 0.220 177.129 176.870 0.065 0.000 1.316 93 L CA 0.672 55.541 54.840 0.047 0.000 0.833 93 L CB -0.119 41.992 42.059 0.088 0.000 1.055 93 L HN 0.379 nan 8.230 nan 0.000 0.577 94 A N -0.227 122.675 122.820 0.137 0.000 2.452 94 A HA 0.565 4.885 4.320 -0.000 0.000 0.294 94 A C -0.361 177.371 177.584 0.247 0.000 1.010 94 A CA -0.217 51.982 52.037 0.269 0.000 0.613 94 A CB 0.276 19.329 19.000 0.088 0.000 1.363 94 A HN 1.064 nan 8.150 nan 0.000 0.463 95 T N -1.652 113.041 114.554 0.232 0.000 0.541 95 T HA 0.236 4.586 4.350 -0.000 0.000 0.774 95 T C 1.378 176.210 174.700 0.220 0.000 0.992 95 T CA 1.807 63.983 62.100 0.126 0.000 4.077 95 T CB -1.897 66.977 68.868 0.010 0.000 2.303 95 T HN 3.034 nan 8.240 nan 0.000 0.398 96 S N -0.062 115.741 115.700 0.170 0.000 2.062 96 S HA -0.501 3.969 4.470 -0.000 0.000 0.214 96 S C 1.242 175.955 174.600 0.188 0.000 1.117 96 S CA 2.366 60.654 58.200 0.147 0.000 1.732 96 S CB -1.816 61.444 63.200 0.100 0.000 2.356 96 S HN 1.718 nan 8.310 nan 0.000 0.584 97 Q N 0.498 120.439 119.800 0.235 0.000 2.329 97 Q HA 0.408 4.748 4.340 -0.000 0.000 0.208 97 Q C -0.612 175.471 176.000 0.139 0.000 0.934 97 Q CA -0.163 55.746 55.803 0.176 0.000 0.951 97 Q CB -0.092 28.738 28.738 0.153 0.000 1.017 97 Q HN 0.672 nan 8.270 nan 0.000 0.490 98 F N -0.262 119.759 119.950 0.119 0.000 2.507 98 F HA 0.289 4.816 4.527 -0.000 0.000 0.327 98 F C 0.472 176.341 175.800 0.116 0.000 1.068 98 F CA -1.083 57.006 58.000 0.148 0.000 0.965 98 F CB 1.406 40.461 39.000 0.091 0.000 1.192 98 F HN -0.036 nan 8.300 nan 0.000 0.476 99 D N 0.477 121.037 120.400 0.266 0.000 2.363 99 D HA 0.083 4.723 4.640 -0.000 0.000 0.240 99 D C 0.152 176.554 176.300 0.171 0.000 1.236 99 D CA 0.370 54.472 54.000 0.170 0.000 0.927 99 D CB 0.718 41.595 40.800 0.129 0.000 1.150 99 D HN 0.485 nan 8.370 nan 0.000 0.458 100 D N -1.145 119.323 120.400 0.113 0.000 2.350 100 D HA 0.045 4.685 4.640 -0.000 0.000 0.213 100 D C 0.541 176.892 176.300 0.085 0.000 1.031 100 D CA 0.558 54.614 54.000 0.092 0.000 0.861 100 D CB 0.373 41.214 40.800 0.068 0.000 0.926 100 D HN 0.193 nan 8.370 nan 0.000 0.520 101 T N -0.964 113.645 114.554 0.092 0.000 3.092 101 T HA 0.383 4.733 4.350 -0.000 0.000 0.258 101 T C 1.324 176.077 174.700 0.089 0.000 1.031 101 T CA 0.152 62.296 62.100 0.073 0.000 0.925 101 T CB 0.794 69.695 68.868 0.056 0.000 1.036 101 T HN 0.213 nan 8.240 nan 0.000 0.544 102 G N 2.132 111.024 108.800 0.155 0.000 2.165 102 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.226 102 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.226 102 G C -0.250 174.836 174.900 0.310 0.000 1.035 102 G CA -0.417 44.821 45.100 0.229 0.000 0.744 102 G HN 0.573 nan 8.290 nan 0.000 0.501 103 N N -0.906 117.955 118.700 0.267 0.000 2.592 103 N HA 0.901 5.641 4.740 -0.000 0.000 0.292 103 N C -0.523 175.098 175.510 0.185 0.000 1.260 103 N CA -0.523 52.646 53.050 0.199 0.000 0.910 103 N CB 1.322 39.832 38.487 0.039 0.000 1.257 103 N HN 0.672 nan 8.380 nan 0.000 0.569 104 F N -2.362 117.458 119.950 -0.217 0.000 2.704 104 F HA 0.498 5.025 4.527 -0.000 0.000 0.312 104 F C -1.404 174.298 175.800 -0.163 0.000 1.108 104 F CA -0.951 56.797 58.000 -0.421 0.000 1.005 104 F CB 1.123 39.376 39.000 -1.245 0.000 1.277 104 F HN 0.296 nan 8.300 nan 0.000 0.445 105 S N 3.257 118.855 115.700 -0.171 0.000 2.500 105 S HA 0.890 5.360 4.470 -0.000 0.000 0.301 105 S C -1.212 173.424 174.600 0.060 0.000 1.092 105 S CA -0.519 57.570 58.200 -0.184 0.000 1.030 105 S CB 0.950 64.056 63.200 -0.156 0.000 1.031 105 S HN 0.983 nan 8.310 nan 0.000 0.483 106 F N 1.594 121.513 119.950 -0.052 0.000 2.629 106 F HA 0.982 5.508 4.527 -0.000 0.000 0.316 106 F C 0.192 176.009 175.800 0.029 0.000 1.081 106 F CA -0.195 57.824 58.000 0.032 0.000 0.954 106 F CB 0.923 39.988 39.000 0.107 0.000 1.337 106 F HN 1.023 nan 8.300 nan 0.000 0.474 129 D N 4.139 124.487 120.400 -0.086 0.000 2.198 129 D HA 0.623 5.263 4.640 -0.000 0.000 0.247 129 D C -0.856 175.326 176.300 -0.197 0.000 1.010 129 D CA -0.225 53.709 54.000 -0.111 0.000 0.880 129 D CB 3.085 43.883 40.800 -0.003 0.000 1.209 129 D HN 0.240 nan 8.370 nan 0.000 0.451 130 V N 1.947 121.614 119.914 -0.412 0.000 2.462 130 V HA 0.235 4.355 4.120 -0.000 0.000 0.288 130 V C -0.241 175.477 176.094 -0.626 0.000 1.020 130 V CA -0.565 61.422 62.300 -0.522 0.000 0.857 130 V CB 1.756 33.167 31.823 -0.687 0.000 1.013 130 V HN 0.566 nan 8.190 nan 0.000 0.431 131 T N 3.267 117.581 114.554 -0.400 0.000 2.902 131 T HA 0.734 5.084 4.350 -0.000 0.000 0.283 131 T C -0.370 174.103 174.700 -0.377 0.000 1.009 131 T CA -0.707 61.154 62.100 -0.399 0.000 1.051 131 T CB 2.223 70.928 68.868 -0.271 0.000 0.999 131 T HN 0.269 nan 8.240 nan 0.000 0.474 132 V N 2.708 122.313 119.914 -0.516 0.000 2.376 132 V HA 0.382 4.502 4.120 -0.000 0.000 0.287 132 V C -0.025 175.947 176.094 -0.204 0.000 1.015 132 V CA -0.966 61.123 62.300 -0.351 0.000 0.834 132 V CB 1.237 32.795 31.823 -0.442 0.000 1.001 132 V HN 0.935 nan 8.190 nan 0.000 0.428 133 N N 4.985 123.616 118.700 -0.115 0.000 2.419 133 N HA 0.610 5.350 4.740 -0.000 0.000 0.264 133 N C -1.186 174.284 175.510 -0.066 0.000 1.031 133 N CA -0.521 52.474 53.050 -0.091 0.000 0.951 133 N CB 0.883 39.302 38.487 -0.112 0.000 1.101 133 N HN 0.576 nan 8.380 nan 0.000 0.488 134 L N 3.356 124.554 121.223 -0.040 0.000 2.346 134 L HA 0.747 5.087 4.340 -0.000 0.000 0.274 134 L C -0.343 176.424 176.870 -0.173 0.000 1.007 134 L CA -0.782 54.024 54.840 -0.057 0.000 0.818 134 L CB 1.842 43.949 42.059 0.080 0.000 1.284 134 L HN 0.281 nan 8.230 nan 0.000 0.424 135 V N 2.071 121.838 119.914 -0.246 0.000 3.258 135 V HA 0.511 4.631 4.120 -0.000 0.000 0.298 135 V C -1.508 174.439 176.094 -0.245 0.000 1.489 135 V CA -0.762 61.366 62.300 -0.287 0.000 1.062 135 V CB 2.941 34.437 31.823 -0.544 0.000 1.116 135 V HN 0.877 nan 8.190 nan 0.000 0.464 136 R N 2.177 122.557 120.500 -0.201 0.000 2.668 136 R HA 0.570 4.910 4.340 -0.000 0.000 0.279 136 R C -2.168 174.119 176.300 -0.021 0.000 0.976 136 R CA -1.506 54.491 56.100 -0.172 0.000 0.978 136 R CB 0.564 30.679 30.300 -0.308 0.000 1.133 136 R HN 0.427 nan 8.270 nan 0.000 0.484 137 P HA -0.293 nan 4.420 nan 0.000 0.236 137 P C 0.824 178.199 177.300 0.126 0.000 1.136 137 P CA 2.362 65.498 63.100 0.060 0.000 0.948 137 P CB -0.078 31.646 31.700 0.040 0.000 0.766 138 G N -3.222 105.713 108.800 0.224 0.000 3.562 138 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.279 138 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.279 138 G C 0.657 175.676 174.900 0.199 0.000 1.314 138 G CA -0.271 44.934 45.100 0.176 0.000 1.189 138 G HN 0.195 nan 8.290 nan 0.000 0.562 139 Y N 0.972 121.309 120.300 0.061 0.000 2.314 139 Y HA -0.050 4.500 4.550 -0.000 0.000 0.293 139 Y C 2.661 178.574 175.900 0.023 0.000 1.129 139 Y CA 1.101 59.225 58.100 0.042 0.000 1.201 139 Y CB 0.048 38.518 38.460 0.018 0.000 0.999 139 Y HN 0.328 nan 8.280 nan 0.000 0.541 140 R N -0.320 120.211 120.500 0.052 0.000 2.170 140 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 140 R C 1.761 178.003 176.300 -0.096 0.000 1.145 140 R CA 1.619 57.701 56.100 -0.029 0.000 0.984 140 R CB -0.537 29.770 30.300 0.012 0.000 0.869 140 R HN 0.301 nan 8.270 nan 0.000 0.455 141 V N 0.741 120.605 119.914 -0.083 0.000 2.568 141 V HA -0.220 3.900 4.120 -0.000 0.000 0.253 141 V C 2.138 178.149 176.094 -0.139 0.000 1.072 141 V CA 1.968 64.215 62.300 -0.087 0.000 1.084 141 V CB -0.408 31.379 31.823 -0.059 0.000 0.676 141 V HN 0.568 nan 8.190 nan 0.000 0.469 142 A N -1.777 120.889 122.820 -0.256 0.000 2.348 142 A HA 0.149 4.469 4.320 -0.000 0.000 0.224 142 A C 1.860 179.269 177.584 -0.291 0.000 1.227 142 A CA 0.183 52.044 52.037 -0.293 0.000 0.885 142 A CB 0.070 18.822 19.000 -0.414 0.000 0.933 142 A HN 0.332 nan 8.150 nan 0.000 0.506 143 K N 0.237 120.480 120.400 -0.261 0.000 2.402 143 K HA 0.118 4.438 4.320 -0.000 0.000 0.203 143 K C 0.581 177.129 176.600 -0.087 0.000 1.077 143 K CA 0.054 56.243 56.287 -0.164 0.000 1.051 143 K CB 0.501 32.916 32.500 -0.141 0.000 0.907 143 K HN 0.749 nan 8.250 nan 0.000 0.554 144 R N 0.509 120.960 120.500 -0.081 0.000 2.580 144 R HA 0.252 4.592 4.340 -0.000 0.000 0.267 144 R C 0.050 176.323 176.300 -0.045 0.000 1.125 144 R CA -0.439 55.631 56.100 -0.050 0.000 1.188 144 R CB 0.429 30.703 30.300 -0.043 0.000 1.155 144 R HN -0.310 nan 8.270 nan 0.000 0.586 145 D N 0.251 120.631 120.400 -0.033 0.000 2.146 145 D HA -0.023 4.617 4.640 -0.000 0.000 0.209 145 D C -0.163 176.120 176.300 -0.028 0.000 0.973 145 D CA 1.238 55.221 54.000 -0.029 0.000 0.860 145 D CB 0.030 40.817 40.800 -0.022 0.000 1.015 145 D HN 0.385 nan 8.370 nan 0.000 0.465 146 K N 0.804 121.189 120.400 -0.025 0.000 2.350 146 K HA 0.444 4.764 4.320 -0.000 0.000 0.279 146 K C 0.559 177.143 176.600 -0.027 0.000 1.027 146 K CA 0.213 56.487 56.287 -0.023 0.000 0.969 146 K CB 0.971 33.460 32.500 -0.019 0.000 0.954 146 K HN 0.058 nan 8.250 nan 0.000 0.474 147 A N 1.563 124.368 122.820 -0.025 0.000 2.723 147 A HA -0.240 4.080 4.320 -0.000 0.000 0.305 147 A C 0.689 178.252 177.584 -0.034 0.000 1.513 147 A CA 1.098 53.119 52.037 -0.026 0.000 0.925 147 A CB -2.452 16.534 19.000 -0.024 0.000 0.956 147 A HN 0.887 nan 8.150 nan 0.000 0.508 148 S N -1.518 114.158 115.700 -0.040 0.000 2.572 148 S HA 0.499 4.969 4.470 -0.000 0.000 0.262 148 S C 0.189 174.759 174.600 -0.051 0.000 1.375 148 S CA 0.802 58.969 58.200 -0.054 0.000 0.996 148 S CB 0.881 64.045 63.200 -0.061 0.000 0.892 148 S HN 1.216 nan 8.310 nan 0.000 0.562 149 R N -0.663 119.799 120.500 -0.064 0.000 2.690 149 R HA 0.470 4.810 4.340 -0.000 0.000 0.269 149 R C -1.234 175.030 176.300 -0.060 0.000 1.037 149 R CA -0.226 55.843 56.100 -0.051 0.000 0.877 149 R CB 1.955 32.230 30.300 -0.041 0.000 1.255 149 R HN 0.802 nan 8.270 nan 0.000 0.467 150 S N 2.707 118.385 115.700 -0.038 0.000 2.545 150 S HA 0.380 4.850 4.470 -0.000 0.000 0.275 150 S C 0.164 174.763 174.600 -0.002 0.000 1.299 150 S CA -0.660 57.523 58.200 -0.028 0.000 1.048 150 S CB 0.371 63.566 63.200 -0.009 0.000 0.938 150 S HN 0.383 nan 8.310 nan 0.000 0.496 151 I N 6.135 126.719 120.570 0.024 0.000 2.587 151 I HA 0.196 4.366 4.170 -0.000 0.000 0.284 151 I C -1.881 174.293 176.117 0.095 0.000 1.134 151 I CA -2.250 59.103 61.300 0.089 0.000 1.410 151 I CB -0.309 37.801 38.000 0.184 0.000 1.392 151 I HN 0.468 nan 8.210 nan 0.000 0.545 152 P HA 0.004 nan 4.420 nan 0.000 0.265 152 P C 1.199 178.561 177.300 0.103 0.000 1.187 152 P CA 0.158 63.306 63.100 0.080 0.000 0.766 152 P CB 0.384 32.124 31.700 0.067 0.000 0.820 153 T N 0.592 115.191 114.554 0.075 0.000 2.737 153 T HA -0.245 4.105 4.350 -0.000 0.000 0.269 153 T C 1.287 176.034 174.700 0.078 0.000 1.040 153 T CA 1.422 63.564 62.100 0.069 0.000 1.142 153 T CB -0.542 68.356 68.868 0.050 0.000 0.861 153 T HN 0.237 nan 8.240 nan 0.000 0.456 154 K N 0.628 121.080 120.400 0.087 0.000 2.057 154 K HA -0.032 4.288 4.320 -0.000 0.000 0.207 154 K C 2.176 178.854 176.600 0.129 0.000 1.049 154 K CA 1.455 57.797 56.287 0.093 0.000 0.931 154 K CB -0.739 31.814 32.500 0.089 0.000 0.714 154 K HN 0.546 nan 8.250 nan 0.000 0.440 155 H N 0.594 119.690 119.070 0.043 0.000 2.547 155 H HA 0.170 4.726 4.556 -0.000 0.000 0.266 155 H C -0.070 175.290 175.328 0.054 0.000 0.988 155 H CA -0.006 56.072 56.048 0.049 0.000 1.147 155 H CB 0.254 30.046 29.762 0.050 0.000 1.365 155 H HN -0.085 nan 8.280 nan 0.000 0.589 156 R N 0.219 120.752 120.500 0.056 0.000 2.649 156 R HA 0.158 4.498 4.340 -0.000 0.000 0.270 156 R C -0.615 175.668 176.300 -0.029 0.000 1.105 156 R CA -0.868 55.246 56.100 0.023 0.000 1.193 156 R CB 0.576 30.911 30.300 0.057 0.000 1.120 156 R HN 0.146 nan 8.270 nan 0.000 0.561 157 L N 2.052 123.258 121.223 -0.027 0.000 2.275 157 L HA 0.285 4.625 4.340 -0.000 0.000 0.288 157 L C -0.625 176.255 176.870 0.018 0.000 1.046 157 L CA -0.233 54.591 54.840 -0.027 0.000 0.805 157 L CB 0.874 42.904 42.059 -0.047 0.000 1.193 157 L HN 0.436 nan 8.230 nan 0.000 0.426 158 N N 5.499 124.212 118.700 0.020 0.000 2.463 158 N HA 0.407 5.147 4.740 -0.000 0.000 0.270 158 N C -1.969 173.569 175.510 0.046 0.000 1.205 158 N CA -1.219 51.851 53.050 0.034 0.000 0.974 158 N CB 0.439 38.939 38.487 0.021 0.000 1.197 158 N HN 0.374 nan 8.380 nan 0.000 0.504 159 P HA -0.191 nan 4.420 nan 0.000 0.215 159 P C 0.605 177.865 177.300 -0.067 0.000 1.157 159 P CA 1.654 64.785 63.100 0.052 0.000 0.874 159 P CB 0.130 31.863 31.700 0.055 0.000 0.790 160 A N 0.299 123.083 122.820 -0.060 0.000 1.835 160 A HA -0.230 4.090 4.320 -0.000 0.000 0.215 160 A C 1.980 179.530 177.584 -0.058 0.000 1.199 160 A CA 2.139 54.124 52.037 -0.086 0.000 0.615 160 A CB -1.644 17.326 19.000 -0.050 0.000 0.838 160 A HN 0.124 nan 8.150 nan 0.000 0.444 161 D N 0.119 120.512 120.400 -0.013 0.000 2.315 161 D HA -0.083 4.557 4.640 -0.000 0.000 0.211 161 D C 1.901 178.229 176.300 0.047 0.000 0.977 161 D CA 1.271 55.281 54.000 0.016 0.000 0.894 161 D CB -0.175 40.634 40.800 0.015 0.000 0.910 161 D HN 0.495 nan 8.370 nan 0.000 0.490 162 A N 0.477 123.320 122.820 0.038 0.000 1.871 162 A HA -0.023 4.297 4.320 -0.000 0.000 0.211 162 A C 2.521 180.140 177.584 0.058 0.000 1.207 162 A CA 0.421 52.528 52.037 0.117 0.000 0.620 162 A CB -0.612 18.503 19.000 0.192 0.000 0.860 162 A HN 0.098 nan 8.150 nan 0.000 0.450 163 V N 0.620 120.419 119.914 -0.191 0.000 2.317 163 V HA -0.344 3.776 4.120 -0.000 0.000 0.251 163 V C 3.038 179.051 176.094 -0.135 0.000 1.065 163 V CA 2.210 64.308 62.300 -0.337 0.000 1.049 163 V CB -1.484 30.063 31.823 -0.460 0.000 0.651 163 V HN 0.614 nan 8.190 nan 0.000 0.450 164 A N -0.085 122.700 122.820 -0.058 0.000 1.851 164 A HA -0.278 4.042 4.320 -0.000 0.000 0.216 164 A C 2.112 179.724 177.584 0.045 0.000 1.195 164 A CA 2.262 54.296 52.037 -0.006 0.000 0.622 164 A CB -0.875 18.140 19.000 0.025 0.000 0.831 164 A HN 0.526 nan 8.150 nan 0.000 0.444 165 F N 0.916 120.858 119.950 -0.014 0.000 2.043 165 F HA -0.252 4.275 4.527 -0.000 0.000 0.297 165 F C 2.028 177.847 175.800 0.031 0.000 1.118 165 F CA 2.104 60.115 58.000 0.018 0.000 1.202 165 F CB -0.440 38.581 39.000 0.035 0.000 0.965 165 F HN 0.228 nan 8.300 nan 0.000 0.482 166 I N 0.095 120.580 120.570 -0.141 0.000 2.163 166 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 166 I C 2.498 178.508 176.117 -0.179 0.000 1.081 166 I CA 1.799 62.964 61.300 -0.224 0.000 1.353 166 I CB -0.924 37.071 38.000 -0.009 0.000 1.054 166 I HN 0.246 nan 8.210 nan 0.000 0.407 167 E N 0.832 120.955 120.200 -0.127 0.000 2.187 167 E HA -0.292 4.058 4.350 -0.000 0.000 0.199 167 E C 1.726 178.265 176.600 -0.101 0.000 1.004 167 E CA 1.438 57.773 56.400 -0.109 0.000 0.813 167 E CB -0.034 29.600 29.700 -0.111 0.000 0.736 167 E HN 0.287 nan 8.360 nan 0.000 0.468 168 S N -0.215 115.412 115.700 -0.121 0.000 2.859 168 S HA 0.030 4.500 4.470 -0.000 0.000 0.245 168 S C -0.572 173.954 174.600 -0.123 0.000 1.008 168 S CA 0.237 58.373 58.200 -0.107 0.000 1.089 168 S CB -0.165 62.987 63.200 -0.080 0.000 0.798 168 S HN 0.164 nan 8.310 nan 0.000 0.477 169 T N 2.102 116.609 114.554 -0.079 0.000 3.751 169 T HA 0.241 4.591 4.350 -0.000 0.000 0.240 169 T C -1.469 173.424 174.700 0.322 0.000 1.004 169 T CA -0.445 61.703 62.100 0.080 0.000 1.645 169 T CB -0.218 68.550 68.868 -0.166 0.000 0.763 169 T HN 0.305 nan 8.240 nan 0.000 0.625 170 Y N 0.831 121.071 120.300 -0.100 0.000 3.535 170 Y HA -0.148 4.402 4.550 -0.000 0.000 0.220 170 Y C 0.383 176.236 175.900 -0.078 0.000 1.477 170 Y CA 0.551 58.605 58.100 -0.076 0.000 1.658 170 Y CB -2.213 36.209 38.460 -0.063 0.000 1.552 170 Y HN 0.895 nan 8.280 nan 0.000 0.596 171 D N -3.444 116.960 120.400 0.005 0.000 3.547 171 D HA 0.644 5.284 4.640 -0.000 0.000 0.364 171 D C -1.455 174.813 176.300 -0.054 0.000 1.541 171 D CA -0.461 53.524 54.000 -0.025 0.000 0.860 171 D CB 0.847 41.630 40.800 -0.029 0.000 1.458 171 D HN 0.009 nan 8.370 nan 0.000 0.531 172 V N 0.344 120.222 119.914 -0.061 0.000 3.049 172 V HA 0.435 4.555 4.120 -0.000 0.000 0.309 172 V C 0.633 176.680 176.094 -0.078 0.000 1.148 172 V CA -0.436 61.824 62.300 -0.068 0.000 0.990 172 V CB 1.488 33.278 31.823 -0.056 0.000 1.039 172 V HN 0.849 nan 8.190 nan 0.000 0.430 173 E N 2.415 122.561 120.200 -0.091 0.000 4.456 173 E HA 0.040 4.390 4.350 -0.000 0.000 0.581 173 E C 0.507 177.066 176.600 -0.069 0.000 0.549 173 E CA -0.202 56.131 56.400 -0.111 0.000 3.939 173 E CB -0.313 29.304 29.700 -0.140 0.000 2.250 173 E HN 0.274 nan 8.360 nan 0.000 0.300 174 V N 0.000 119.875 119.914 -0.066 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 174 V CB 0.000 31.805 31.823 -0.030 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556