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 3loi_1_A DATA FIRST_RESID 10 DATA SEQUENCE EEVKRLIALY ELTPHPASGG WFRETYRSDV QVEAEGFDGK RSVLTMIYYL DATA SEQUENCE MQAGQPDPFH RVKSDETFVH NLGGSMKIHM IHPDGSYSCS ILGNPLEHPE DATA SEQUENCE ARHQVVVPRR VWFAQEVDGY CLASVLVAPG FDFKDFSLGK REELIKEYPQ DATA SEQUENCE HRDVIMRCTS S 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 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.509 176.600 -0.152 0.000 1.382 10 E CA 0.000 56.328 56.400 -0.121 0.000 0.976 10 E CB 0.000 29.610 29.700 -0.150 0.000 0.812 11 E N 0.306 120.407 120.200 -0.164 0.000 2.150 11 E HA -0.116 4.233 4.350 -0.002 0.000 0.193 11 E C 1.653 178.063 176.600 -0.316 0.000 0.985 11 E CA 0.979 57.266 56.400 -0.189 0.000 0.814 11 E CB 0.236 29.862 29.700 -0.124 0.000 0.752 11 E HN 0.212 nan 8.360 nan 0.000 0.466 12 V N 1.431 121.085 119.914 -0.434 0.000 2.295 12 V HA -0.278 3.841 4.120 -0.002 0.000 0.246 12 V C 2.308 178.161 176.094 -0.402 0.000 1.049 12 V CA 1.851 63.841 62.300 -0.516 0.000 1.024 12 V CB -0.331 31.188 31.823 -0.507 0.000 0.648 12 V HN 0.146 nan 8.190 nan 0.000 0.447 13 K N -0.264 119.941 120.400 -0.324 0.000 2.097 13 K HA -0.145 4.174 4.320 -0.002 0.000 0.206 13 K C 2.371 178.823 176.600 -0.247 0.000 1.049 13 K CA 1.272 57.384 56.287 -0.292 0.000 0.933 13 K CB -0.104 32.267 32.500 -0.215 0.000 0.717 13 K HN 0.351 nan 8.250 nan 0.000 0.442 14 R N 0.194 120.565 120.500 -0.214 0.000 2.096 14 R HA -0.096 4.243 4.340 -0.002 0.000 0.235 14 R C 2.275 178.444 176.300 -0.218 0.000 1.127 14 R CA 1.351 57.337 56.100 -0.190 0.000 0.968 14 R CB -0.310 29.895 30.300 -0.158 0.000 0.861 14 R HN 0.188 nan 8.270 nan 0.000 0.440 15 L N 0.256 121.343 121.223 -0.227 0.000 2.027 15 L HA -0.164 4.175 4.340 -0.002 0.000 0.206 15 L C 2.374 179.133 176.870 -0.184 0.000 1.074 15 L CA 1.222 55.946 54.840 -0.193 0.000 0.745 15 L CB -0.422 41.551 42.059 -0.142 0.000 0.898 15 L HN 0.158 nan 8.230 nan 0.000 0.433 16 I N 0.086 120.504 120.570 -0.253 0.000 2.163 16 I HA -0.338 3.831 4.170 -0.002 0.000 0.243 16 I C 2.816 178.832 176.117 -0.169 0.000 1.085 16 I CA 1.380 62.527 61.300 -0.254 0.000 1.347 16 I CB -0.453 37.261 38.000 -0.477 0.000 1.044 16 I HN 0.229 nan 8.210 nan 0.000 0.408 17 A N 0.498 123.208 122.820 -0.184 0.000 1.858 17 A HA -0.215 4.103 4.320 -0.002 0.000 0.216 17 A C 2.277 179.769 177.584 -0.154 0.000 1.190 17 A CA 1.647 53.598 52.037 -0.144 0.000 0.617 17 A CB -0.911 18.004 19.000 -0.141 0.000 0.827 17 A HN 0.385 nan 8.150 nan 0.000 0.443 18 L N -1.961 119.122 121.223 -0.233 0.000 2.017 18 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 18 L C 1.974 178.643 176.870 -0.334 0.000 1.073 18 L CA 1.798 56.438 54.840 -0.334 0.000 0.745 18 L CB -0.400 41.349 42.059 -0.516 0.000 0.894 18 L HN 0.458 nan 8.230 nan 0.000 0.432 19 Y N 0.579 120.779 120.300 -0.167 0.000 2.466 19 Y HA 0.162 4.711 4.550 -0.001 0.000 0.272 19 Y C 0.589 176.434 175.900 -0.092 0.000 1.169 19 Y CA -0.423 57.571 58.100 -0.177 0.000 1.285 19 Y CB -0.544 37.663 38.460 -0.421 0.000 1.078 19 Y HN 0.275 nan 8.280 nan 0.000 0.523 20 E N 0.314 120.527 120.200 0.023 0.000 2.252 20 E HA -0.226 4.122 4.350 -0.002 0.000 0.218 20 E C -0.763 175.855 176.600 0.029 0.000 1.253 20 E CA 0.070 56.479 56.400 0.015 0.000 0.705 20 E CB -1.950 27.761 29.700 0.019 0.000 1.172 20 E HN 0.428 nan 8.360 nan 0.000 0.369 21 L N -0.155 121.096 121.223 0.048 0.000 2.421 21 L HA 0.569 4.908 4.340 -0.002 0.000 0.263 21 L C 0.777 177.770 176.870 0.205 0.000 1.122 21 L CA -0.216 54.685 54.840 0.101 0.000 0.804 21 L CB 1.439 43.596 42.059 0.163 0.000 1.150 21 L HN 0.053 nan 8.230 nan 0.000 0.457 22 T N 0.533 115.210 114.554 0.205 0.000 2.896 22 T HA 0.478 4.827 4.350 -0.002 0.000 0.297 22 T C -2.720 172.086 174.700 0.176 0.000 1.108 22 T CA -1.665 60.576 62.100 0.235 0.000 1.004 22 T CB 2.148 71.043 68.868 0.046 0.000 1.159 22 T HN 0.217 nan 8.240 nan 0.000 0.499 23 P HA 0.097 nan 4.420 nan 0.000 0.265 23 P C -0.788 176.529 177.300 0.028 0.000 1.193 23 P CA 0.015 62.847 63.100 -0.446 0.000 0.765 23 P CB 0.070 31.439 31.700 -0.550 0.000 0.823 24 H N 5.508 124.548 119.070 -0.050 0.000 2.690 24 H HA 0.098 4.653 4.556 -0.002 0.000 0.314 24 H C -1.470 173.787 175.328 -0.120 0.000 1.069 24 H CA -1.704 54.314 56.048 -0.049 0.000 1.436 24 H CB 0.856 30.568 29.762 -0.083 0.000 1.462 24 H HN 0.285 nan 8.280 nan 0.000 0.511 25 P HA -0.101 nan 4.420 nan 0.000 0.215 25 P C 0.476 177.579 177.300 -0.327 0.000 1.157 25 P CA 1.511 64.398 63.100 -0.356 0.000 0.868 25 P CB 0.184 31.669 31.700 -0.358 0.000 0.788 26 A N -1.337 121.167 122.820 -0.526 0.000 2.532 26 A HA 0.468 4.787 4.320 -0.002 0.000 0.273 26 A C 0.535 178.109 177.584 -0.017 0.000 1.342 26 A CA 0.341 52.261 52.037 -0.195 0.000 0.929 26 A CB -0.602 18.333 19.000 -0.107 0.000 1.051 26 A HN 0.313 nan 8.150 nan 0.000 0.521 27 S N -3.500 112.228 115.700 0.046 0.000 2.714 27 S HA 0.536 5.005 4.470 -0.002 0.000 0.280 27 S C 0.747 175.401 174.600 0.090 0.000 1.200 27 S CA 0.136 58.420 58.200 0.141 0.000 0.900 27 S CB 0.553 63.920 63.200 0.279 0.000 1.235 27 S HN 0.655 nan 8.310 nan 0.000 0.512 28 G N -0.442 108.419 108.800 0.102 0.000 2.986 28 G HA2 0.541 4.500 3.960 -0.002 0.000 0.213 28 G HA3 0.541 4.500 3.960 -0.002 0.000 0.213 28 G C 0.535 175.422 174.900 -0.022 0.000 1.156 28 G CA 0.255 45.376 45.100 0.035 0.000 0.763 28 G HN 1.011 nan 8.290 nan 0.000 0.547 29 G N -0.885 107.908 108.800 -0.011 0.000 2.702 29 G HA2 0.516 4.475 3.960 -0.002 0.000 0.254 29 G HA3 0.516 4.475 3.960 -0.002 0.000 0.254 29 G C -1.345 173.427 174.900 -0.213 0.000 1.380 29 G CA -1.084 43.932 45.100 -0.140 0.000 1.042 29 G HN 0.152 nan 8.290 nan 0.000 0.557 30 W N -0.561 120.654 121.300 -0.141 0.000 2.736 30 W HA 0.655 5.314 4.660 -0.002 0.000 0.335 30 W C -0.541 176.078 176.519 0.167 0.000 1.059 30 W CA -0.790 56.590 57.345 0.058 0.000 1.226 30 W CB 1.623 31.077 29.460 -0.010 0.000 1.416 30 W HN 0.585 nan 8.180 nan 0.000 0.505 31 F N 0.842 120.945 119.950 0.255 0.000 2.685 31 F HA 0.861 5.387 4.527 -0.002 0.000 0.315 31 F C -1.243 174.677 175.800 0.200 0.000 1.126 31 F CA -1.700 56.440 58.000 0.233 0.000 0.950 31 F CB 2.044 41.183 39.000 0.232 0.000 1.360 31 F HN 0.362 nan 8.300 nan 0.000 0.469 32 R N 2.108 122.498 120.500 -0.185 0.000 2.579 32 R HA 0.199 4.538 4.340 -0.002 0.000 0.260 32 R C -1.919 174.380 176.300 -0.003 0.000 1.103 32 R CA -0.610 55.282 56.100 -0.346 0.000 0.942 32 R CB 2.016 32.233 30.300 -0.139 0.000 1.251 32 R HN 0.972 nan 8.270 nan 0.000 0.450 33 E N 2.295 122.501 120.200 0.011 0.000 2.217 33 E HA 0.062 4.411 4.350 -0.002 0.000 0.279 33 E C 0.215 176.842 176.600 0.045 0.000 1.068 33 E CA 0.149 56.593 56.400 0.072 0.000 0.882 33 E CB 0.978 30.735 29.700 0.095 0.000 1.039 33 E HN 0.697 nan 8.360 nan 0.000 0.418 34 T N 1.835 116.418 114.554 0.047 0.000 3.014 34 T HA 0.053 4.401 4.350 -0.002 0.000 0.250 34 T C -0.096 174.679 174.700 0.125 0.000 1.060 34 T CA -0.059 62.080 62.100 0.064 0.000 1.040 34 T CB 0.030 68.900 68.868 0.003 0.000 0.971 34 T HN 0.460 nan 8.240 nan 0.000 0.497 35 Y N 0.816 121.099 120.300 -0.029 0.000 2.519 35 Y HA 0.650 5.199 4.550 -0.002 0.000 0.336 35 Y C -1.279 174.618 175.900 -0.005 0.000 1.089 35 Y CA -1.623 56.464 58.100 -0.021 0.000 1.025 35 Y CB 1.660 40.094 38.460 -0.042 0.000 1.318 35 Y HN 0.129 nan 8.280 nan 0.000 0.452 36 R N 4.388 124.387 120.500 -0.833 0.000 2.518 36 R HA 0.432 4.771 4.340 -0.002 0.000 0.287 36 R C -1.526 174.291 176.300 -0.804 0.000 1.135 36 R CA -0.444 55.285 56.100 -0.619 0.000 0.967 36 R CB 1.558 31.712 30.300 -0.244 0.000 1.212 36 R HN 0.733 nan 8.270 nan 0.000 0.422 37 S N 2.123 117.420 115.700 -0.671 0.000 2.562 37 S HA 0.009 4.478 4.470 -0.002 0.000 0.281 37 S C 0.645 175.140 174.600 -0.174 0.000 1.333 37 S CA -0.272 57.718 58.200 -0.351 0.000 1.052 37 S CB 0.751 63.929 63.200 -0.036 0.000 0.884 37 S HN 0.648 nan 8.310 nan 0.000 0.506 38 D N 2.511 122.850 120.400 -0.102 0.000 2.144 38 D HA -0.049 4.590 4.640 -0.002 0.000 0.199 38 D C 0.500 176.779 176.300 -0.036 0.000 0.984 38 D CA 0.870 54.836 54.000 -0.056 0.000 0.834 38 D CB -0.306 40.480 40.800 -0.024 0.000 0.955 38 D HN 0.367 nan 8.370 nan 0.000 0.465 39 V N 2.411 122.313 119.914 -0.021 0.000 2.479 39 V HA -0.006 4.113 4.120 -0.002 0.000 0.281 39 V C 0.506 176.584 176.094 -0.028 0.000 1.031 39 V CA 0.226 62.517 62.300 -0.015 0.000 1.038 39 V CB 0.766 32.590 31.823 0.001 0.000 0.981 39 V HN 0.044 nan 8.190 nan 0.000 0.478 40 Q N 3.489 123.272 119.800 -0.029 0.000 2.309 40 Q HA 0.809 5.148 4.340 -0.002 0.000 0.264 40 Q C -0.474 175.502 176.000 -0.041 0.000 1.008 40 Q CA -0.508 55.272 55.803 -0.039 0.000 0.853 40 Q CB 2.309 31.027 28.738 -0.033 0.000 1.314 40 Q HN 0.728 nan 8.270 nan 0.000 0.448 41 V N 0.672 120.549 119.914 -0.061 0.000 3.040 41 V HA 0.545 4.664 4.120 -0.002 0.000 0.312 41 V C -0.955 175.095 176.094 -0.074 0.000 1.115 41 V CA -0.926 61.336 62.300 -0.063 0.000 0.998 41 V CB 2.302 34.081 31.823 -0.073 0.000 1.042 41 V HN 0.666 nan 8.190 nan 0.000 0.433 42 E N 1.361 121.531 120.200 -0.050 0.000 2.191 42 E HA 0.824 5.173 4.350 -0.002 0.000 0.274 42 E C -0.510 176.075 176.600 -0.026 0.000 0.948 42 E CA -0.356 56.025 56.400 -0.033 0.000 0.802 42 E CB 2.100 31.798 29.700 -0.004 0.000 1.137 42 E HN 1.275 nan 8.360 nan 0.000 0.397 43 A N 2.839 125.664 122.820 0.009 0.000 2.488 43 A HA 0.336 4.655 4.320 -0.002 0.000 0.298 43 A C -0.913 176.794 177.584 0.204 0.000 1.044 43 A CA -0.741 51.340 52.037 0.074 0.000 0.693 43 A CB 1.346 20.335 19.000 -0.018 0.000 1.272 43 A HN 0.705 nan 8.150 nan 0.000 0.402 44 E N 0.985 121.277 120.200 0.155 0.000 2.415 44 E HA 0.394 4.743 4.350 -0.002 0.000 0.263 44 E C 1.240 177.919 176.600 0.131 0.000 0.995 44 E CA 1.467 57.938 56.400 0.118 0.000 0.915 44 E CB 0.217 29.956 29.700 0.065 0.000 0.951 44 E HN 1.955 nan 8.360 nan 0.000 0.449 45 G N 3.513 112.341 108.800 0.047 0.000 2.194 45 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.236 45 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.236 45 G C -0.137 174.626 174.900 -0.228 0.000 0.987 45 G CA 0.007 45.047 45.100 -0.099 0.000 0.635 45 G HN 0.461 nan 8.290 nan 0.000 0.520 46 F N 1.288 121.225 119.950 -0.022 0.000 2.421 46 F HA 0.538 5.063 4.527 -0.003 0.000 0.337 46 F C 0.386 176.173 175.800 -0.022 0.000 1.105 46 F CA -0.793 57.191 58.000 -0.027 0.000 1.049 46 F CB 1.562 40.547 39.000 -0.025 0.000 1.139 46 F HN -0.017 nan 8.300 nan 0.000 0.479 47 D N 2.835 123.311 120.400 0.126 0.000 2.470 47 D HA 0.441 5.080 4.640 -0.002 0.000 0.226 47 D C 0.346 176.695 176.300 0.080 0.000 1.196 47 D CA 0.886 54.930 54.000 0.072 0.000 0.979 47 D CB -0.256 40.563 40.800 0.032 0.000 1.059 47 D HN 0.827 nan 8.370 nan 0.000 0.515 48 G N 2.616 111.461 108.800 0.074 0.000 2.655 48 G HA2 -0.174 3.784 3.960 -0.002 0.000 0.680 48 G HA3 -0.174 3.784 3.960 -0.002 0.000 0.680 48 G C -0.462 174.462 174.900 0.039 0.000 1.302 48 G CA -0.913 44.216 45.100 0.049 0.000 0.872 48 G HN 0.512 nan 8.290 nan 0.000 0.540 49 K N 0.227 120.633 120.400 0.011 0.000 2.319 49 K HA 0.487 4.806 4.320 -0.002 0.000 0.265 49 K C 0.488 177.064 176.600 -0.039 0.000 1.000 49 K CA 0.017 56.293 56.287 -0.019 0.000 0.943 49 K CB 0.352 32.841 32.500 -0.018 0.000 0.950 49 K HN 0.474 nan 8.250 nan 0.000 0.485 50 R N 0.455 120.903 120.500 -0.086 0.000 2.771 50 R HA 0.181 4.520 4.340 -0.002 0.000 0.274 50 R C -0.719 175.522 176.300 -0.097 0.000 0.987 50 R CA -0.776 55.258 56.100 -0.111 0.000 0.908 50 R CB 1.895 32.054 30.300 -0.235 0.000 1.213 50 R HN 0.688 nan 8.270 nan 0.000 0.468 51 S N 0.081 115.738 115.700 -0.073 0.000 2.568 51 S HA -0.010 4.459 4.470 -0.002 0.000 0.282 51 S C 1.326 175.884 174.600 -0.069 0.000 1.338 51 S CA -0.249 57.913 58.200 -0.063 0.000 1.045 51 S CB 0.842 64.008 63.200 -0.057 0.000 0.873 51 S HN 0.420 nan 8.310 nan 0.000 0.516 52 V N 4.525 124.410 119.914 -0.047 0.000 2.626 52 V HA 0.220 4.339 4.120 -0.002 0.000 0.252 52 V C 0.376 176.469 176.094 -0.001 0.000 1.067 52 V CA 1.702 63.981 62.300 -0.035 0.000 1.081 52 V CB -0.349 31.466 31.823 -0.012 0.000 0.686 52 V HN 0.748 nan 8.190 nan 0.000 0.468 53 L N -0.042 121.203 121.223 0.036 0.000 2.592 53 L HA 0.590 4.929 4.340 -0.002 0.000 0.258 53 L C -0.611 176.331 176.870 0.120 0.000 0.926 53 L CA 0.301 55.199 54.840 0.096 0.000 0.885 53 L CB 1.943 44.097 42.059 0.158 0.000 1.380 53 L HN 0.162 nan 8.230 nan 0.000 0.415 54 T N 2.072 116.698 114.554 0.119 0.000 2.907 54 T HA 0.790 5.138 4.350 -0.002 0.000 0.292 54 T C -0.587 174.189 174.700 0.128 0.000 1.043 54 T CA -0.674 61.501 62.100 0.124 0.000 1.003 54 T CB 1.769 70.699 68.868 0.102 0.000 1.084 54 T HN 0.866 nan 8.240 nan 0.000 0.483 55 M N 3.172 122.849 119.600 0.128 0.000 2.386 55 M HA 0.704 5.183 4.480 -0.002 0.000 0.293 55 M C -1.805 174.487 176.300 -0.014 0.000 1.120 55 M CA -1.126 54.190 55.300 0.027 0.000 0.909 55 M CB 1.785 34.387 32.600 0.002 0.000 1.661 55 M HN 0.913 nan 8.290 nan 0.000 0.452 56 I N -0.207 120.324 120.570 -0.065 0.000 3.002 56 I HA 0.583 4.751 4.170 -0.002 0.000 0.310 56 I C -1.748 174.307 176.117 -0.102 0.000 1.087 56 I CA -0.905 60.383 61.300 -0.021 0.000 1.017 56 I CB 1.852 39.911 38.000 0.098 0.000 1.226 56 I HN 0.630 nan 8.210 nan 0.000 0.443 57 Y N 2.192 122.509 120.300 0.029 0.000 2.301 57 Y HA 0.476 5.025 4.550 -0.002 0.000 0.325 57 Y C -0.825 175.183 175.900 0.181 0.000 1.203 57 Y CA 0.149 58.260 58.100 0.017 0.000 1.255 57 Y CB 1.112 39.516 38.460 -0.092 0.000 1.232 57 Y HN 0.479 nan 8.280 nan 0.000 0.501 58 Y N 3.938 124.364 120.300 0.210 0.000 2.361 58 Y HA 0.509 5.058 4.550 -0.002 0.000 0.328 58 Y C -1.872 174.145 175.900 0.195 0.000 1.044 58 Y CA -1.211 56.996 58.100 0.178 0.000 1.085 58 Y CB 1.086 39.598 38.460 0.087 0.000 1.194 58 Y HN 0.615 nan 8.280 nan 0.000 0.438 59 L N 7.292 128.378 121.223 -0.228 0.000 2.341 59 L HA 0.699 5.038 4.340 -0.002 0.000 0.278 59 L C -1.462 175.299 176.870 -0.181 0.000 1.005 59 L CA -0.535 54.244 54.840 -0.101 0.000 0.818 59 L CB 1.265 43.324 42.059 -0.000 0.000 1.259 59 L HN 0.785 nan 8.230 nan 0.000 0.418 60 M N 3.798 123.380 119.600 -0.031 0.000 2.602 60 M HA 0.493 4.972 4.480 -0.002 0.000 0.312 60 M C -1.121 175.262 176.300 0.137 0.000 1.181 60 M CA -0.542 54.778 55.300 0.032 0.000 0.910 60 M CB 2.474 35.124 32.600 0.084 0.000 1.723 60 M HN 0.582 nan 8.290 nan 0.000 0.459 61 Q N 0.482 120.368 119.800 0.142 0.000 2.433 61 Q HA 0.721 5.060 4.340 -0.002 0.000 0.279 61 Q C -0.782 175.290 176.000 0.120 0.000 1.105 61 Q CA -0.975 54.915 55.803 0.145 0.000 0.815 61 Q CB 2.417 31.239 28.738 0.140 0.000 1.403 61 Q HN 0.825 nan 8.270 nan 0.000 0.435 62 A N 0.155 123.040 122.820 0.107 0.000 2.498 62 A HA 0.442 4.761 4.320 -0.002 0.000 0.239 62 A C 1.100 178.731 177.584 0.078 0.000 1.068 62 A CA 1.135 53.223 52.037 0.085 0.000 0.766 62 A CB -0.636 18.408 19.000 0.073 0.000 1.003 62 A HN 1.019 nan 8.150 nan 0.000 0.497 63 G N 0.130 108.972 108.800 0.071 0.000 2.258 63 G HA2 -0.178 3.780 3.960 -0.002 0.000 0.233 63 G HA3 -0.178 3.780 3.960 -0.002 0.000 0.233 63 G C 0.241 175.180 174.900 0.064 0.000 1.006 63 G CA 0.708 45.846 45.100 0.063 0.000 0.620 63 G HN 1.453 nan 8.290 nan 0.000 0.511 64 Q N 1.541 121.385 119.800 0.075 0.000 2.327 64 Q HA 0.678 5.017 4.340 -0.002 0.000 0.270 64 Q C -2.797 173.253 176.000 0.083 0.000 1.022 64 Q CA -1.867 53.979 55.803 0.072 0.000 0.773 64 Q CB 2.303 31.083 28.738 0.071 0.000 1.251 64 Q HN 0.240 nan 8.270 nan 0.000 0.457 65 P HA 0.181 nan 4.420 nan 0.000 0.277 65 P C -1.205 176.148 177.300 0.088 0.000 1.240 65 P CA -0.435 62.714 63.100 0.080 0.000 0.798 65 P CB 0.705 32.437 31.700 0.053 0.000 0.979 66 D N 2.627 123.093 120.400 0.110 0.000 2.339 66 D HA 0.153 4.792 4.640 -0.002 0.000 0.241 66 D C -2.108 174.211 176.300 0.032 0.000 1.183 66 D CA -2.305 51.756 54.000 0.103 0.000 0.859 66 D CB 0.126 41.030 40.800 0.174 0.000 1.067 66 D HN 0.138 nan 8.370 nan 0.000 0.484 67 P HA 0.028 nan 4.420 nan 0.000 0.270 67 P C 0.031 177.393 177.300 0.103 0.000 1.223 67 P CA -0.316 62.806 63.100 0.037 0.000 0.785 67 P CB 0.419 32.167 31.700 0.080 0.000 0.923 68 F N 2.362 122.389 119.950 0.129 0.000 2.612 68 F HA -0.017 4.509 4.527 -0.003 0.000 0.389 68 F C 1.724 177.692 175.800 0.280 0.000 1.055 68 F CA 1.413 59.505 58.000 0.153 0.000 1.232 68 F CB 0.009 39.031 39.000 0.037 0.000 1.044 68 F HN 0.441 nan 8.300 nan 0.000 0.560 69 H N 2.421 121.610 119.070 0.198 0.000 2.966 69 H HA 0.685 5.241 4.556 -0.001 0.000 0.330 69 H C -1.335 173.889 175.328 -0.173 0.000 1.292 69 H CA -1.519 54.555 56.048 0.043 0.000 1.127 69 H CB 1.779 31.465 29.762 -0.127 0.000 1.863 69 H HN 0.647 nan 8.280 nan 0.000 0.543 70 R N 0.836 121.096 120.500 -0.401 0.000 2.594 70 R HA 0.529 4.868 4.340 -0.002 0.000 0.265 70 R C -1.578 174.566 176.300 -0.260 0.000 1.070 70 R CA -0.536 55.280 56.100 -0.472 0.000 0.909 70 R CB 2.410 31.974 30.300 -1.228 0.000 1.243 70 R HN 0.652 nan 8.270 nan 0.000 0.455 71 V N -0.114 119.770 119.914 -0.050 0.000 0.000 71 V HA 0.559 4.678 4.120 -0.002 0.000 0.000 71 V C 0.124 176.190 176.094 -0.046 0.000 0.000 71 V CA -0.944 61.370 62.300 0.024 0.000 0.000 71 V CB 2.198 34.170 31.823 0.249 0.000 0.000 71 V HN 0.849 nan 8.190 nan 0.000 0.000 72 K N 0.017 120.401 120.400 -0.027 0.000 2.374 72 K HA 0.395 4.713 4.320 -0.002 0.000 0.196 72 K C 0.255 176.911 176.600 0.093 0.000 1.023 72 K CA 0.201 56.431 56.287 -0.096 0.000 1.103 72 K CB 0.550 32.813 32.500 -0.396 0.000 0.848 72 K HN 0.664 nan 8.250 nan 0.000 0.528 73 S N 0.864 116.665 115.700 0.168 0.000 2.607 73 S HA 0.228 4.696 4.470 -0.002 0.000 0.303 73 S C -0.812 173.839 174.600 0.084 0.000 1.086 73 S CA -0.998 57.310 58.200 0.180 0.000 0.995 73 S CB 1.624 64.944 63.200 0.200 0.000 1.084 73 S HN 0.054 nan 8.310 nan 0.000 0.507 74 D N 2.132 122.564 120.400 0.053 0.000 2.472 74 D HA 0.116 4.755 4.640 -0.002 0.000 0.237 74 D C 0.049 176.351 176.300 0.004 0.000 1.141 74 D CA 0.577 54.581 54.000 0.006 0.000 0.875 74 D CB 0.383 41.187 40.800 0.006 0.000 1.192 74 D HN 0.495 nan 8.370 nan 0.000 0.450 75 E N 0.374 120.548 120.200 -0.044 0.000 2.176 75 E HA 0.314 4.663 4.350 -0.002 0.000 0.267 75 E C -1.171 175.415 176.600 -0.023 0.000 0.893 75 E CA -0.665 55.708 56.400 -0.045 0.000 0.761 75 E CB 0.943 30.607 29.700 -0.059 0.000 1.133 75 E HN 0.149 nan 8.360 nan 0.000 0.409 76 T N 4.804 119.328 114.554 -0.051 0.000 2.770 76 T HA 0.336 4.684 4.350 -0.002 0.000 0.297 76 T C -0.740 173.932 174.700 -0.047 0.000 0.997 76 T CA -0.325 61.777 62.100 0.002 0.000 0.949 76 T CB -0.094 68.769 68.868 -0.007 0.000 0.941 76 T HN 0.262 nan 8.240 nan 0.000 0.457 77 F N 2.512 122.452 119.950 -0.018 0.000 2.404 77 F HA 0.545 5.071 4.527 -0.003 0.000 0.345 77 F C 0.240 176.067 175.800 0.045 0.000 1.110 77 F CA -0.699 57.313 58.000 0.020 0.000 1.130 77 F CB 1.197 40.212 39.000 0.026 0.000 1.129 77 F HN 0.173 nan 8.300 nan 0.000 0.500 78 V N 3.266 123.300 119.914 0.200 0.000 2.577 78 V HA 0.188 4.307 4.120 -0.002 0.000 0.303 78 V C -0.426 175.801 176.094 0.222 0.000 1.042 78 V CA -0.904 61.505 62.300 0.181 0.000 0.872 78 V CB 1.469 33.346 31.823 0.089 0.000 0.998 78 V HN 0.650 nan 8.190 nan 0.000 0.423 79 H N 4.833 124.014 119.070 0.186 0.000 2.742 79 H HA 0.336 4.891 4.556 -0.002 0.000 0.302 79 H C -0.080 175.371 175.328 0.205 0.000 1.069 79 H CA 0.133 56.291 56.048 0.184 0.000 1.446 79 H CB 1.280 31.112 29.762 0.118 0.000 1.462 79 H HN 0.684 nan 8.280 nan 0.000 0.499 80 N N 4.426 123.053 118.700 -0.122 0.000 2.513 80 N HA 0.120 4.858 4.740 -0.002 0.000 0.196 80 N C -0.043 175.453 175.510 -0.022 0.000 1.041 80 N CA 0.383 53.438 53.050 0.008 0.000 0.916 80 N CB 1.055 39.575 38.487 0.054 0.000 1.172 80 N HN 0.472 nan 8.380 nan 0.000 0.444 81 L N -1.127 119.967 121.223 -0.215 0.000 2.469 81 L HA 0.566 4.905 4.340 -0.002 0.000 0.256 81 L C 0.381 177.127 176.870 -0.206 0.000 1.006 81 L CA -0.622 54.177 54.840 -0.068 0.000 0.832 81 L CB 2.363 44.468 42.059 0.076 0.000 1.421 81 L HN 0.397 nan 8.230 nan 0.000 0.410 82 G N 0.485 109.195 108.800 -0.150 0.000 2.587 82 G HA2 0.033 3.992 3.960 -0.002 0.000 0.212 82 G HA3 0.033 3.992 3.960 -0.002 0.000 0.212 82 G C -0.069 174.753 174.900 -0.129 0.000 1.327 82 G CA -0.381 44.453 45.100 -0.443 0.000 0.898 82 G HN 1.039 nan 8.290 nan 0.000 0.551 83 G N -0.746 107.932 108.800 -0.203 0.000 2.553 83 G HA2 0.581 4.540 3.960 -0.002 0.000 0.278 83 G HA3 0.581 4.540 3.960 -0.002 0.000 0.278 83 G C 0.603 175.537 174.900 0.057 0.000 1.349 83 G CA 0.907 45.968 45.100 -0.066 0.000 1.037 83 G HN 1.456 nan 8.290 nan 0.000 0.508 84 S N -0.625 115.081 115.700 0.010 0.000 2.593 84 S HA 0.407 4.876 4.470 -0.002 0.000 0.269 84 S C 0.044 174.680 174.600 0.061 0.000 1.334 84 S CA -0.114 58.115 58.200 0.048 0.000 1.015 84 S CB 0.954 64.221 63.200 0.111 0.000 0.912 84 S HN 0.523 nan 8.310 nan 0.000 0.541 85 M N 2.713 122.347 119.600 0.057 0.000 2.259 85 M HA 0.383 4.862 4.480 -0.002 0.000 0.304 85 M C -1.109 175.162 176.300 -0.047 0.000 1.019 85 M CA -0.558 54.761 55.300 0.031 0.000 0.922 85 M CB 1.301 33.946 32.600 0.074 0.000 1.600 85 M HN 0.557 nan 8.290 nan 0.000 0.433 86 K N 6.284 126.635 120.400 -0.081 0.000 2.248 86 K HA 0.494 4.813 4.320 -0.002 0.000 0.281 86 K C -1.555 174.862 176.600 -0.306 0.000 1.054 86 K CA -0.374 55.798 56.287 -0.191 0.000 0.903 86 K CB 0.694 33.076 32.500 -0.198 0.000 1.077 86 K HN 0.792 nan 8.250 nan 0.000 0.474 87 I N 5.811 126.183 120.570 -0.332 0.000 2.359 87 I HA 0.171 4.340 4.170 -0.002 0.000 0.284 87 I C -0.013 175.924 176.117 -0.299 0.000 1.018 87 I CA -0.877 60.234 61.300 -0.315 0.000 1.173 87 I CB 0.762 38.550 38.000 -0.353 0.000 1.326 87 I HN 0.528 nan 8.210 nan 0.000 0.462 88 H N 7.655 126.688 119.070 -0.062 0.000 2.610 88 H HA 0.502 5.057 4.556 -0.002 0.000 0.336 88 H C -0.396 174.926 175.328 -0.009 0.000 1.087 88 H CA -0.001 56.033 56.048 -0.023 0.000 1.405 88 H CB 1.403 31.240 29.762 0.124 0.000 1.460 88 H HN 0.433 nan 8.280 nan 0.000 0.538 89 M N 4.000 123.554 119.600 -0.077 0.000 2.327 89 M HA 0.396 4.875 4.480 -0.002 0.000 0.298 89 M C -0.572 175.603 176.300 -0.209 0.000 1.065 89 M CA -0.403 54.819 55.300 -0.129 0.000 0.916 89 M CB 2.390 34.782 32.600 -0.346 0.000 1.630 89 M HN 0.317 nan 8.290 nan 0.000 0.442 90 I N 3.467 123.966 120.570 -0.119 0.000 2.382 90 I HA 0.329 4.498 4.170 -0.002 0.000 0.285 90 I C -0.074 175.919 176.117 -0.205 0.000 1.007 90 I CA -0.675 60.494 61.300 -0.217 0.000 1.142 90 I CB 0.804 38.547 38.000 -0.429 0.000 1.289 90 I HN 0.631 nan 8.210 nan 0.000 0.453 91 H N 6.383 125.437 119.070 -0.027 0.000 2.546 91 H HA 0.166 4.723 4.556 0.001 0.000 0.365 91 H C -1.592 173.793 175.328 0.094 0.000 1.220 91 H CA -1.620 54.447 56.048 0.030 0.000 1.386 91 H CB 0.761 30.534 29.762 0.019 0.000 1.510 91 H HN 0.318 nan 8.280 nan 0.000 0.591 92 P HA -0.168 nan 4.420 nan 0.000 0.217 92 P C 0.886 178.331 177.300 0.241 0.000 1.148 92 P CA 1.538 64.777 63.100 0.231 0.000 0.828 92 P CB 0.097 31.883 31.700 0.144 0.000 0.783 93 D N -1.975 118.547 120.400 0.204 0.000 2.336 93 D HA 0.077 4.716 4.640 -0.002 0.000 0.229 93 D C 1.390 177.820 176.300 0.217 0.000 1.061 93 D CA 0.570 54.672 54.000 0.170 0.000 0.875 93 D CB -0.892 39.971 40.800 0.105 0.000 0.904 93 D HN 0.234 nan 8.370 nan 0.000 0.525 94 G N 0.118 109.102 108.800 0.308 0.000 2.175 94 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.244 94 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.244 94 G C 0.383 175.480 174.900 0.329 0.000 0.982 94 G CA 0.355 45.675 45.100 0.366 0.000 0.641 94 G HN 0.804 nan 8.290 nan 0.000 0.527 95 S N -0.503 115.354 115.700 0.261 0.000 2.592 95 S HA 0.634 5.102 4.470 -0.002 0.000 0.271 95 S C -0.333 174.450 174.600 0.305 0.000 1.326 95 S CA -0.243 58.117 58.200 0.267 0.000 1.024 95 S CB 1.943 65.225 63.200 0.136 0.000 0.921 95 S HN 1.301 nan 8.310 nan 0.000 0.527 96 Y N 1.499 121.874 120.300 0.126 0.000 2.429 96 Y HA 0.606 5.155 4.550 -0.002 0.000 0.342 96 Y C -0.268 175.692 175.900 0.100 0.000 1.004 96 Y CA -0.275 57.820 58.100 -0.008 0.000 1.075 96 Y CB 1.658 39.936 38.460 -0.303 0.000 1.214 96 Y HN 1.103 nan 8.280 nan 0.000 0.455 97 S N 4.315 119.617 115.700 -0.662 0.000 2.651 97 S HA 0.722 5.191 4.470 -0.002 0.000 0.279 97 S C -1.671 172.486 174.600 -0.739 0.000 1.148 97 S CA -0.859 57.041 58.200 -0.499 0.000 0.837 97 S CB 1.470 64.625 63.200 -0.075 0.000 1.138 97 S HN 1.011 nan 8.310 nan 0.000 0.478 98 C N 1.655 120.755 119.300 -0.334 0.000 2.516 98 C HA 0.804 5.263 4.460 -0.002 0.000 0.338 98 C C -0.575 174.324 174.990 -0.152 0.000 1.132 98 C CA -0.039 58.840 59.018 -0.231 0.000 1.310 98 C CB 0.508 28.214 27.740 -0.057 0.000 1.898 98 C HN 0.921 nan 8.230 nan 0.000 0.452 99 S N 5.487 121.083 115.700 -0.174 0.000 2.501 99 S HA 0.702 5.170 4.470 -0.002 0.000 0.301 99 S C -0.590 173.916 174.600 -0.157 0.000 1.096 99 S CA -0.512 57.599 58.200 -0.148 0.000 1.063 99 S CB 1.057 64.170 63.200 -0.145 0.000 1.042 99 S HN 0.648 nan 8.310 nan 0.000 0.494 100 I N 3.476 123.964 120.570 -0.136 0.000 2.330 100 I HA 0.331 4.500 4.170 -0.002 0.000 0.289 100 I C -0.427 175.616 176.117 -0.124 0.000 1.001 100 I CA -0.635 60.587 61.300 -0.130 0.000 1.193 100 I CB 0.755 38.664 38.000 -0.151 0.000 1.345 100 I HN 0.458 nan 8.210 nan 0.000 0.461 101 L N 6.919 128.084 121.223 -0.096 0.000 2.276 101 L HA 0.845 5.184 4.340 -0.002 0.000 0.286 101 L C 0.259 177.061 176.870 -0.113 0.000 1.061 101 L CA 0.756 55.558 54.840 -0.064 0.000 0.807 101 L CB 0.998 43.068 42.059 0.019 0.000 1.177 101 L HN 0.829 nan 8.230 nan 0.000 0.429 102 G N 3.312 111.906 108.800 -0.343 0.000 2.336 102 G HA2 0.062 4.021 3.960 -0.002 0.000 0.286 102 G HA3 0.062 4.021 3.960 -0.002 0.000 0.286 102 G C -1.841 172.543 174.900 -0.861 0.000 1.269 102 G CA -0.814 43.843 45.100 -0.739 0.000 0.873 102 G HN 0.663 nan 8.290 nan 0.000 0.494 103 N N 1.301 119.603 118.700 -0.664 0.000 2.469 103 N HA 0.500 5.239 4.740 -0.002 0.000 0.253 103 N C -1.183 174.221 175.510 -0.178 0.000 0.970 103 N CA -2.381 50.383 53.050 -0.478 0.000 0.940 103 N CB 2.301 40.654 38.487 -0.223 0.000 1.128 103 N HN 0.103 nan 8.380 nan 0.000 0.503 104 P HA -0.082 nan 4.420 nan 0.000 0.225 104 P C 1.196 178.495 177.300 -0.002 0.000 1.148 104 P CA 0.812 63.882 63.100 -0.051 0.000 0.779 104 P CB 0.446 32.127 31.700 -0.032 0.000 0.780 105 L N -0.618 120.616 121.223 0.019 0.000 2.291 105 L HA -0.060 4.279 4.340 -0.002 0.000 0.214 105 L C 2.287 179.170 176.870 0.022 0.000 1.120 105 L CA 1.161 56.017 54.840 0.027 0.000 0.799 105 L CB -0.546 41.538 42.059 0.041 0.000 0.925 105 L HN -0.029 nan 8.230 nan 0.000 0.446 106 E N -1.978 118.234 120.200 0.019 0.000 2.330 106 E HA 0.107 4.456 4.350 -0.002 0.000 0.200 106 E C 0.243 176.884 176.600 0.067 0.000 0.922 106 E CA 0.365 56.777 56.400 0.020 0.000 0.935 106 E CB 0.560 30.256 29.700 -0.008 0.000 0.917 106 E HN 0.431 nan 8.360 nan 0.000 0.491 107 H N 0.748 119.777 119.070 -0.069 0.000 3.036 107 H HA 0.173 4.728 4.556 -0.001 0.000 0.295 107 H C -2.078 173.208 175.328 -0.069 0.000 1.124 107 H CA -2.088 53.917 56.048 -0.070 0.000 1.507 107 H CB 1.878 31.583 29.762 -0.096 0.000 1.591 107 H HN -0.185 nan 8.280 nan 0.000 0.510 108 P HA -0.214 nan 4.420 nan 0.000 0.218 108 P C 1.197 178.421 177.300 -0.127 0.000 1.146 108 P CA 1.042 64.110 63.100 -0.053 0.000 0.813 108 P CB 0.301 31.988 31.700 -0.022 0.000 0.778 109 E N -0.829 119.223 120.200 -0.246 0.000 2.474 109 E HA 0.174 4.523 4.350 -0.002 0.000 0.195 109 E C 0.402 176.837 176.600 -0.274 0.000 1.039 109 E CA -0.171 56.085 56.400 -0.239 0.000 0.881 109 E CB -0.438 29.124 29.700 -0.230 0.000 0.970 109 E HN 0.013 nan 8.360 nan 0.000 0.486 110 A N 1.435 124.067 122.820 -0.314 0.000 2.286 110 A HA 0.674 4.993 4.320 -0.002 0.000 0.286 110 A C -0.090 177.379 177.584 -0.192 0.000 1.097 110 A CA -0.602 51.282 52.037 -0.254 0.000 0.821 110 A CB 0.699 19.556 19.000 -0.239 0.000 1.076 110 A HN 0.073 nan 8.150 nan 0.000 0.490 111 R N 0.007 120.400 120.500 -0.178 0.000 2.725 111 R HA 0.316 4.655 4.340 -0.002 0.000 0.277 111 R C 0.078 176.303 176.300 -0.124 0.000 0.987 111 R CA -0.703 55.326 56.100 -0.118 0.000 0.901 111 R CB 0.976 31.246 30.300 -0.051 0.000 1.207 111 R HN 0.902 nan 8.270 nan 0.000 0.463 112 H N 0.718 119.775 119.070 -0.021 0.000 2.524 112 H HA 0.050 4.605 4.556 -0.002 0.000 0.282 112 H C -0.195 175.178 175.328 0.075 0.000 1.016 112 H CA 1.036 57.105 56.048 0.033 0.000 1.270 112 H CB 0.848 30.635 29.762 0.043 0.000 1.394 112 H HN 0.315 nan 8.280 nan 0.000 0.568 113 Q N 0.489 120.374 119.800 0.142 0.000 2.337 113 Q HA 0.529 4.868 4.340 -0.002 0.000 0.270 113 Q C -1.197 174.845 176.000 0.070 0.000 1.043 113 Q CA -0.568 55.303 55.803 0.112 0.000 0.794 113 Q CB 3.626 32.414 28.738 0.083 0.000 1.281 113 Q HN -0.114 nan 8.270 nan 0.000 0.446 114 V N 2.370 122.338 119.914 0.090 0.000 2.623 114 V HA 0.377 4.495 4.120 -0.002 0.000 0.304 114 V C -0.809 175.327 176.094 0.070 0.000 1.054 114 V CA -0.769 61.554 62.300 0.039 0.000 0.882 114 V CB 2.138 33.941 31.823 -0.033 0.000 1.002 114 V HN 0.541 nan 8.190 nan 0.000 0.424 115 V N 5.627 125.552 119.914 0.018 0.000 2.347 115 V HA 0.425 4.544 4.120 -0.002 0.000 0.280 115 V C -0.071 175.993 176.094 -0.051 0.000 1.021 115 V CA -0.601 61.704 62.300 0.008 0.000 0.847 115 V CB 1.774 33.597 31.823 0.001 0.000 0.990 115 V HN 0.606 nan 8.190 nan 0.000 0.444 116 V N 8.084 127.936 119.914 -0.103 0.000 2.383 116 V HA 0.323 4.442 4.120 -0.002 0.000 0.275 116 V C -2.148 173.838 176.094 -0.180 0.000 1.036 116 V CA -1.914 60.251 62.300 -0.224 0.000 0.889 116 V CB 1.491 33.005 31.823 -0.514 0.000 0.985 116 V HN 0.723 nan 8.190 nan 0.000 0.459 117 P HA 0.147 nan 4.420 nan 0.000 0.268 117 P C -0.174 177.084 177.300 -0.070 0.000 1.205 117 P CA -0.437 62.631 63.100 -0.054 0.000 0.771 117 P CB 0.354 32.058 31.700 0.007 0.000 0.858 118 R N 3.192 123.671 120.500 -0.036 0.000 2.638 118 R HA 0.048 4.387 4.340 -0.002 0.000 0.268 118 R C 0.178 176.441 176.300 -0.061 0.000 1.006 118 R CA 0.017 56.097 56.100 -0.032 0.000 1.088 118 R CB -0.192 30.108 30.300 0.000 0.000 0.950 118 R HN 0.517 nan 8.270 nan 0.000 0.419 119 R N -1.173 119.266 120.500 -0.103 0.000 3.840 119 R HA -0.140 4.199 4.340 -0.002 0.000 0.464 119 R C -0.392 175.786 176.300 -0.203 0.000 0.986 119 R CA 1.018 57.014 56.100 -0.172 0.000 1.305 119 R CB -1.904 28.322 30.300 -0.124 0.000 1.950 119 R HN 0.514 nan 8.270 nan 0.000 0.526 120 V N 0.989 120.823 119.914 -0.134 0.000 2.583 120 V HA 0.115 4.233 4.120 -0.002 0.000 0.287 120 V C 0.594 176.673 176.094 -0.025 0.000 1.051 120 V CA 0.019 62.254 62.300 -0.109 0.000 1.010 120 V CB 0.609 32.338 31.823 -0.157 0.000 0.988 120 V HN 0.120 nan 8.190 nan 0.000 0.478 121 W N 6.131 127.459 121.300 0.047 0.000 2.356 121 W HA 0.518 5.176 4.660 -0.002 0.000 0.311 121 W C -0.096 176.624 176.519 0.335 0.000 1.328 121 W CA -0.229 57.190 57.345 0.123 0.000 1.251 121 W CB 0.539 29.979 29.460 -0.035 0.000 1.280 121 W HN 0.565 nan 8.180 nan 0.000 0.524 122 F N 1.639 121.782 119.950 0.322 0.000 2.613 122 F HA 0.951 5.478 4.527 -0.001 0.000 0.314 122 F C -0.673 175.091 175.800 -0.061 0.000 1.075 122 F CA -2.176 55.898 58.000 0.124 0.000 0.945 122 F CB 0.995 39.948 39.000 -0.079 0.000 1.310 122 F HN 0.358 nan 8.300 nan 0.000 0.467 123 A N 1.850 124.567 122.820 -0.172 0.000 2.609 123 A HA 0.803 5.122 4.320 -0.002 0.000 0.291 123 A C -1.730 175.845 177.584 -0.016 0.000 1.096 123 A CA -0.754 51.120 52.037 -0.273 0.000 0.684 123 A CB 2.107 20.580 19.000 -0.879 0.000 1.282 123 A HN 1.057 nan 8.150 nan 0.000 0.412 124 Q N 0.453 120.278 119.800 0.042 0.000 2.456 124 Q HA 0.721 5.060 4.340 -0.002 0.000 0.284 124 Q C -1.373 174.681 176.000 0.089 0.000 1.061 124 Q CA -0.659 55.174 55.803 0.049 0.000 0.799 124 Q CB 2.252 31.020 28.738 0.050 0.000 1.445 124 Q HN 0.942 nan 8.270 nan 0.000 0.411 125 E N -0.414 119.820 120.200 0.057 0.000 2.390 125 E HA 0.683 5.032 4.350 -0.002 0.000 0.277 125 E C -0.962 175.675 176.600 0.062 0.000 0.939 125 E CA -1.009 55.443 56.400 0.085 0.000 0.769 125 E CB 2.362 32.134 29.700 0.120 0.000 1.251 125 E HN 0.574 nan 8.360 nan 0.000 0.450 126 V N -1.128 118.831 119.914 0.076 0.000 3.040 126 V HA 0.471 4.590 4.120 -0.002 0.000 0.312 126 V C -0.624 175.504 176.094 0.056 0.000 1.115 126 V CA -0.621 61.717 62.300 0.064 0.000 0.998 126 V CB 1.940 33.811 31.823 0.079 0.000 1.042 126 V HN 0.762 nan 8.190 nan 0.000 0.433 127 D N 1.585 122.007 120.400 0.036 0.000 2.324 127 D HA 0.287 4.926 4.640 -0.002 0.000 0.212 127 D C 1.246 177.566 176.300 0.034 0.000 0.984 127 D CA 1.704 55.721 54.000 0.029 0.000 0.885 127 D CB 0.912 41.714 40.800 0.004 0.000 0.996 127 D HN 0.858 nan 8.370 nan 0.000 0.505 128 G N -0.988 107.830 108.800 0.030 0.000 2.694 128 G HA2 0.356 4.315 3.960 -0.002 0.000 0.212 128 G HA3 0.356 4.315 3.960 -0.002 0.000 0.212 128 G C -0.753 174.227 174.900 0.133 0.000 2.030 128 G CA -0.062 45.072 45.100 0.055 0.000 0.731 128 G HN 0.220 nan 8.290 nan 0.000 0.795 129 Y N -1.377 118.938 120.300 0.026 0.000 2.581 129 Y HA 0.725 5.274 4.550 -0.002 0.000 0.345 129 Y C -1.187 174.734 175.900 0.034 0.000 1.036 129 Y CA -2.289 55.825 58.100 0.024 0.000 1.042 129 Y CB 1.534 39.994 38.460 -0.001 0.000 1.289 129 Y HN 0.506 nan 8.280 nan 0.000 0.471 130 C N 5.086 124.445 119.300 0.098 0.000 2.608 130 C HA 0.730 5.189 4.460 -0.002 0.000 0.325 130 C C -1.604 173.456 174.990 0.116 0.000 1.147 130 C CA -0.774 58.235 59.018 -0.015 0.000 1.359 130 C CB 0.575 28.340 27.740 0.042 0.000 1.912 130 C HN 1.004 nan 8.230 nan 0.000 0.466 131 L N 6.018 127.269 121.223 0.047 0.000 2.272 131 L HA 0.847 5.185 4.340 -0.002 0.000 0.289 131 L C 0.120 176.993 176.870 0.005 0.000 1.032 131 L CA 0.408 55.292 54.840 0.073 0.000 0.810 131 L CB 1.100 43.220 42.059 0.101 0.000 1.205 131 L HN 0.955 nan 8.230 nan 0.000 0.422 132 A N 3.147 126.045 122.820 0.129 0.000 2.430 132 A HA 0.882 5.201 4.320 -0.002 0.000 0.300 132 A C -0.810 176.870 177.584 0.159 0.000 1.124 132 A CA -0.615 51.513 52.037 0.151 0.000 0.766 132 A CB 1.502 20.665 19.000 0.272 0.000 1.328 132 A HN 0.625 nan 8.150 nan 0.000 0.424 133 S N -0.066 115.672 115.700 0.063 0.000 2.449 133 S HA 0.602 5.071 4.470 -0.002 0.000 0.310 133 S C -0.735 173.796 174.600 -0.114 0.000 1.096 133 S CA -0.457 57.698 58.200 -0.074 0.000 1.095 133 S CB 1.317 64.419 63.200 -0.165 0.000 1.007 133 S HN 0.653 nan 8.310 nan 0.000 0.474 134 V N 4.568 124.367 119.914 -0.191 0.000 2.487 134 V HA 0.547 4.666 4.120 -0.002 0.000 0.298 134 V C -0.852 175.105 176.094 -0.228 0.000 1.028 134 V CA -0.689 61.404 62.300 -0.344 0.000 0.860 134 V CB 1.170 32.643 31.823 -0.583 0.000 0.991 134 V HN 0.669 nan 8.190 nan 0.000 0.427 135 L N 4.863 125.974 121.223 -0.186 0.000 2.341 135 L HA 0.834 5.173 4.340 -0.002 0.000 0.267 135 L C -0.437 176.404 176.870 -0.048 0.000 1.009 135 L CA -0.691 54.098 54.840 -0.086 0.000 0.819 135 L CB 2.100 44.125 42.059 -0.057 0.000 1.323 135 L HN 0.468 nan 8.230 nan 0.000 0.425 136 V N 1.141 121.065 119.914 0.017 0.000 2.808 136 V HA 0.950 5.069 4.120 -0.002 0.000 0.308 136 V C -1.437 174.693 176.094 0.061 0.000 1.099 136 V CA -0.171 62.164 62.300 0.058 0.000 0.920 136 V CB 1.885 33.788 31.823 0.134 0.000 1.014 136 V HN 0.901 nan 8.190 nan 0.000 0.425 137 A N 7.101 129.947 122.820 0.043 0.000 2.429 137 A HA 0.902 5.221 4.320 -0.002 0.000 0.289 137 A C -3.040 174.539 177.584 -0.007 0.000 1.043 137 A CA -1.359 50.684 52.037 0.009 0.000 0.722 137 A CB 1.668 20.671 19.000 0.006 0.000 1.243 137 A HN 0.685 nan 8.150 nan 0.000 0.415 138 P HA 0.278 nan 4.420 nan 0.000 0.268 138 P C 0.807 178.062 177.300 -0.075 0.000 1.208 138 P CA 0.381 63.367 63.100 -0.191 0.000 0.777 138 P CB 0.633 31.991 31.700 -0.570 0.000 0.875 139 G N 1.244 110.014 108.800 -0.049 0.000 2.554 139 G HA2 0.153 4.112 3.960 -0.002 0.000 0.238 139 G HA3 0.153 4.112 3.960 -0.002 0.000 0.238 139 G C -0.626 174.337 174.900 0.105 0.000 1.259 139 G CA -0.439 44.689 45.100 0.047 0.000 0.843 139 G HN 0.420 nan 8.290 nan 0.000 0.582 140 F N 1.352 121.331 119.950 0.048 0.000 2.572 140 F HA 0.263 4.788 4.527 -0.002 0.000 0.370 140 F C 0.347 176.206 175.800 0.099 0.000 1.103 140 F CA 0.350 58.404 58.000 0.090 0.000 1.286 140 F CB 0.782 39.832 39.000 0.084 0.000 1.105 140 F HN 0.355 nan 8.300 nan 0.000 0.583 141 D N 5.330 125.341 120.400 -0.649 0.000 2.990 141 D HA 0.035 4.673 4.640 -0.002 0.000 0.227 141 D C 0.155 176.114 176.300 -0.568 0.000 1.249 141 D CA -0.496 53.280 54.000 -0.372 0.000 0.891 141 D CB 1.103 41.842 40.800 -0.100 0.000 1.647 141 D HN 0.473 nan 8.370 nan 0.000 0.530 142 F N 3.462 123.185 119.950 -0.378 0.000 2.307 142 F HA -0.042 4.484 4.527 -0.001 0.000 0.301 142 F C 1.828 177.590 175.800 -0.063 0.000 1.076 142 F CA 1.347 59.234 58.000 -0.187 0.000 1.383 142 F CB 0.220 39.222 39.000 0.002 0.000 1.055 142 F HN 0.334 nan 8.300 nan 0.000 0.526 143 K N -0.311 120.044 120.400 -0.075 0.000 2.439 143 K HA -0.091 4.228 4.320 -0.002 0.000 0.197 143 K C 0.763 177.276 176.600 -0.146 0.000 1.041 143 K CA 1.107 57.334 56.287 -0.100 0.000 0.970 143 K CB -0.062 32.431 32.500 -0.011 0.000 0.773 143 K HN 0.236 nan 8.250 nan 0.000 0.479 144 D N -0.457 119.843 120.400 -0.166 0.000 2.363 144 D HA 0.015 4.653 4.640 -0.002 0.000 0.214 144 D C -0.528 175.708 176.300 -0.106 0.000 1.093 144 D CA 0.063 53.980 54.000 -0.138 0.000 0.837 144 D CB 0.162 40.930 40.800 -0.053 0.000 0.948 144 D HN 0.037 nan 8.370 nan 0.000 0.507 145 F N 1.249 121.015 119.950 -0.307 0.000 2.450 145 F HA 0.464 4.990 4.527 -0.002 0.000 0.332 145 F C -0.460 175.224 175.800 -0.194 0.000 1.093 145 F CA -0.541 57.345 58.000 -0.191 0.000 1.003 145 F CB 1.550 40.480 39.000 -0.117 0.000 1.151 145 F HN -0.401 nan 8.300 nan 0.000 0.474 146 S N 5.932 121.051 115.700 -0.969 0.000 2.594 146 S HA 0.511 4.979 4.470 -0.002 0.000 0.296 146 S C -1.532 172.632 174.600 -0.728 0.000 1.124 146 S CA -0.557 57.244 58.200 -0.666 0.000 1.011 146 S CB 1.584 64.589 63.200 -0.326 0.000 1.016 146 S HN 0.699 nan 8.310 nan 0.000 0.485 147 L N 3.724 124.759 121.223 -0.313 0.000 2.275 147 L HA 0.720 5.059 4.340 -0.002 0.000 0.288 147 L C 0.569 177.539 176.870 0.167 0.000 1.046 147 L CA 0.100 54.948 54.840 0.014 0.000 0.805 147 L CB 0.512 42.676 42.059 0.176 0.000 1.193 147 L HN 0.720 nan 8.230 nan 0.000 0.426 148 G N 4.121 113.060 108.800 0.232 0.000 2.406 148 G HA2 0.241 4.199 3.960 -0.002 0.000 0.251 148 G HA3 0.241 4.199 3.960 -0.002 0.000 0.251 148 G C -0.574 174.284 174.900 -0.069 0.000 1.271 148 G CA -0.535 44.531 45.100 -0.057 0.000 0.859 148 G HN 0.684 nan 8.290 nan 0.000 0.540 149 K N 1.909 122.230 120.400 -0.130 0.000 2.211 149 K HA 0.217 4.535 4.320 -0.002 0.000 0.275 149 K C 1.267 177.797 176.600 -0.116 0.000 1.024 149 K CA -0.660 55.579 56.287 -0.080 0.000 0.887 149 K CB 2.302 34.773 32.500 -0.050 0.000 1.084 149 K HN 0.578 nan 8.250 nan 0.000 0.463 150 R N 2.492 122.952 120.500 -0.067 0.000 2.112 150 R HA -0.232 4.107 4.340 -0.002 0.000 0.242 150 R C 1.831 178.083 176.300 -0.080 0.000 1.137 150 R CA 2.316 58.377 56.100 -0.064 0.000 0.944 150 R CB 0.113 30.398 30.300 -0.026 0.000 0.857 150 R HN 0.755 nan 8.270 nan 0.000 0.435 151 E N 0.295 120.455 120.200 -0.066 0.000 2.107 151 E HA -0.195 4.153 4.350 -0.002 0.000 0.191 151 E C 1.519 178.067 176.600 -0.086 0.000 0.982 151 E CA 1.336 57.697 56.400 -0.064 0.000 0.809 151 E CB -0.278 29.395 29.700 -0.045 0.000 0.756 151 E HN 0.560 nan 8.360 nan 0.000 0.459 152 E N 0.942 121.081 120.200 -0.102 0.000 2.106 152 E HA -0.035 4.314 4.350 -0.002 0.000 0.192 152 E C 2.405 178.899 176.600 -0.177 0.000 0.984 152 E CA 0.767 57.094 56.400 -0.122 0.000 0.806 152 E CB -0.086 29.550 29.700 -0.106 0.000 0.750 152 E HN 0.219 nan 8.360 nan 0.000 0.458 153 L N 0.587 121.678 121.223 -0.221 0.000 2.056 153 L HA -0.150 4.189 4.340 -0.002 0.000 0.207 153 L C 2.405 179.197 176.870 -0.129 0.000 1.078 153 L CA 0.859 55.549 54.840 -0.250 0.000 0.749 153 L CB -0.217 41.614 42.059 -0.381 0.000 0.901 153 L HN 0.159 nan 8.230 nan 0.000 0.433 154 I N -0.194 120.309 120.570 -0.112 0.000 2.315 154 I HA -0.296 3.873 4.170 -0.002 0.000 0.248 154 I C 2.681 178.745 176.117 -0.088 0.000 1.117 154 I CA 1.124 62.381 61.300 -0.072 0.000 1.404 154 I CB -0.232 37.733 38.000 -0.059 0.000 1.071 154 I HN 0.246 nan 8.210 nan 0.000 0.419 155 K N 1.030 121.363 120.400 -0.111 0.000 2.063 155 K HA -0.290 4.029 4.320 -0.002 0.000 0.208 155 K C 2.063 178.557 176.600 -0.178 0.000 1.048 155 K CA 2.096 58.311 56.287 -0.121 0.000 0.928 155 K CB -0.001 32.433 32.500 -0.110 0.000 0.713 155 K HN 0.132 nan 8.250 nan 0.000 0.442 156 E N -0.361 119.671 120.200 -0.280 0.000 2.112 156 E HA -0.117 4.232 4.350 -0.002 0.000 0.190 156 E C -0.225 176.012 176.600 -0.606 0.000 0.979 156 E CA 1.119 57.210 56.400 -0.515 0.000 0.814 156 E CB 0.140 29.377 29.700 -0.772 0.000 0.762 156 E HN 0.386 nan 8.360 nan 0.000 0.460 157 Y N 0.212 120.461 120.300 -0.086 0.000 2.562 157 Y HA 0.329 4.878 4.550 -0.003 0.000 0.363 157 Y C -1.907 173.928 175.900 -0.109 0.000 0.991 157 Y CA -2.414 55.644 58.100 -0.071 0.000 1.121 157 Y CB 1.181 39.647 38.460 0.010 0.000 1.159 157 Y HN 0.100 nan 8.280 nan 0.000 0.651 158 P HA -0.248 nan 4.420 nan 0.000 0.219 158 P C 1.177 178.429 177.300 -0.081 0.000 1.146 158 P CA 1.468 64.538 63.100 -0.050 0.000 0.808 158 P CB 0.407 32.071 31.700 -0.061 0.000 0.779 159 Q N -0.837 118.865 119.800 -0.162 0.000 2.488 159 Q HA -0.142 4.197 4.340 -0.002 0.000 0.211 159 Q C 0.415 176.214 176.000 -0.335 0.000 0.967 159 Q CA 1.275 56.916 55.803 -0.271 0.000 0.926 159 Q CB -0.825 27.699 28.738 -0.358 0.000 0.992 159 Q HN 0.442 nan 8.270 nan 0.000 0.506 160 H N 0.329 119.387 119.070 -0.021 0.000 2.475 160 H HA 0.295 4.849 4.556 -0.003 0.000 0.276 160 H C 1.184 176.465 175.328 -0.079 0.000 1.126 160 H CA -0.241 55.760 56.048 -0.078 0.000 1.023 160 H CB 0.360 30.060 29.762 -0.103 0.000 1.669 160 H HN 0.287 nan 8.280 nan 0.000 0.573 161 R N 0.889 121.401 120.500 0.019 0.000 2.096 161 R HA -0.146 4.193 4.340 -0.002 0.000 0.240 161 R C 0.853 177.152 176.300 -0.003 0.000 1.139 161 R CA 1.892 57.991 56.100 -0.002 0.000 0.952 161 R CB 0.289 30.579 30.300 -0.017 0.000 0.854 161 R HN 0.131 nan 8.270 nan 0.000 0.436 162 D N -0.120 120.274 120.400 -0.009 0.000 2.087 162 D HA -0.176 4.463 4.640 -0.002 0.000 0.192 162 D C 1.827 178.116 176.300 -0.018 0.000 0.993 162 D CA 1.419 55.409 54.000 -0.016 0.000 0.828 162 D CB -0.591 40.193 40.800 -0.026 0.000 0.968 162 D HN 0.134 nan 8.370 nan 0.000 0.448 163 V N 0.879 120.769 119.914 -0.041 0.000 2.490 163 V HA -0.178 3.940 4.120 -0.002 0.000 0.250 163 V C 2.239 178.380 176.094 0.080 0.000 1.061 163 V CA 1.081 63.349 62.300 -0.053 0.000 1.064 163 V CB -0.310 31.417 31.823 -0.160 0.000 0.670 163 V HN 0.167 nan 8.190 nan 0.000 0.461 164 I N -0.793 119.823 120.570 0.078 0.000 2.226 164 I HA -0.237 3.932 4.170 -0.002 0.000 0.245 164 I C 2.586 178.756 176.117 0.088 0.000 1.100 164 I CA 1.462 62.820 61.300 0.097 0.000 1.374 164 I CB -0.407 37.557 38.000 -0.060 0.000 1.057 164 I HN 0.279 nan 8.210 nan 0.000 0.413 165 M N 0.081 119.704 119.600 0.038 0.000 2.080 165 M HA -0.227 4.252 4.480 -0.002 0.000 0.260 165 M C 2.439 178.761 176.300 0.037 0.000 1.068 165 M CA 1.712 57.028 55.300 0.027 0.000 1.109 165 M CB -1.296 31.310 32.600 0.011 0.000 1.342 165 M HN 0.208 nan 8.290 nan 0.000 0.405 166 R N -0.482 120.037 120.500 0.032 0.000 2.120 166 R HA -0.110 4.229 4.340 -0.002 0.000 0.234 166 R C 0.832 177.151 176.300 0.032 0.000 1.123 166 R CA 1.300 57.414 56.100 0.024 0.000 0.975 166 R CB 0.049 30.351 30.300 0.003 0.000 0.866 166 R HN 0.396 nan 8.270 nan 0.000 0.446 167 C N 1.212 120.545 119.300 0.055 0.000 2.469 167 C HA 0.347 4.806 4.460 -0.002 0.000 0.298 167 C C -0.024 175.034 174.990 0.112 0.000 1.436 167 C CA -0.618 58.418 59.018 0.031 0.000 1.783 167 C CB -0.793 26.857 27.740 -0.150 0.000 2.726 167 C HN 0.499 nan 8.230 nan 0.000 0.541 168 T N -2.927 111.688 114.554 0.101 0.000 2.843 168 T HA 0.571 4.920 4.350 -0.002 0.000 0.302 168 T C -0.542 174.191 174.700 0.055 0.000 1.232 168 T CA -0.252 61.903 62.100 0.092 0.000 1.009 168 T CB 1.455 70.375 68.868 0.087 0.000 1.254 168 T HN 0.011 nan 8.240 nan 0.000 0.504 169 S N 1.548 117.277 115.700 0.047 0.000 2.610 169 S HA 0.640 5.109 4.470 -0.002 0.000 0.273 169 S C 0.862 175.476 174.600 0.024 0.000 1.274 169 S CA -0.627 57.593 58.200 0.034 0.000 1.023 169 S CB 1.009 64.229 63.200 0.034 0.000 0.962 169 S HN 1.098 nan 8.310 nan 0.000 0.523 170 S N 0.000 115.711 115.700 0.018 0.000 2.498 170 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 170 S CA 0.000 58.207 58.200 0.012 0.000 1.107 170 S CB 0.000 63.206 63.200 0.010 0.000 0.593 170 S HN 0.000 nan 8.310 nan 0.000 0.517