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 1iwq_1_A DATA FIRST_RESID 4 DATA SEQUENCE LTEEQIAEFK EAFSLFDKDG DGTITTKELG TVMRSLGQNP TEAELQDMIN DATA SEQUENCE EVDADGNGTI DFPEFLTMMA RKMXXXXSEE EIREAFRVFD KDGNGYISAA DATA SEQUENCE ELRHVMTNLG EKLTDEEVDE MIREADIDGD GQVNYEEFVQ MMT 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.911 176.870 0.068 0.000 1.165 4 L CA 0.000 54.885 54.840 0.075 0.000 0.813 4 L CB 0.000 42.108 42.059 0.081 0.000 0.961 5 T N 1.336 115.934 114.554 0.073 0.000 2.847 5 T HA 0.256 4.606 4.350 -0.000 0.000 0.279 5 T C 0.933 175.676 174.700 0.072 0.000 0.984 5 T CA 0.475 62.610 62.100 0.059 0.000 0.988 5 T CB 1.178 70.073 68.868 0.045 0.000 1.040 5 T HN 0.822 nan 8.240 nan 0.000 0.528 6 E N 0.827 121.058 120.200 0.053 0.000 2.110 6 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 6 E C 2.213 178.850 176.600 0.061 0.000 0.988 6 E CA 1.674 58.106 56.400 0.053 0.000 0.804 6 E CB -0.111 29.610 29.700 0.034 0.000 0.745 6 E HN 0.837 nan 8.360 nan 0.000 0.458 7 E N 0.660 120.890 120.200 0.049 0.000 2.107 7 E HA -0.200 4.149 4.350 -0.000 0.000 0.191 7 E C 1.732 178.362 176.600 0.050 0.000 0.982 7 E CA 1.201 57.626 56.400 0.041 0.000 0.809 7 E CB -0.616 29.097 29.700 0.021 0.000 0.756 7 E HN 0.402 nan 8.360 nan 0.000 0.459 8 Q N -0.583 119.256 119.800 0.066 0.000 2.124 8 Q HA -0.033 4.306 4.340 -0.000 0.000 0.202 8 Q C 2.403 178.529 176.000 0.210 0.000 0.977 8 Q CA 1.541 57.388 55.803 0.074 0.000 0.850 8 Q CB -0.283 28.534 28.738 0.131 0.000 0.901 8 Q HN 0.646 nan 8.270 nan 0.000 0.429 9 I N 0.349 121.079 120.570 0.266 0.000 2.226 9 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 9 I C 2.346 178.639 176.117 0.293 0.000 1.100 9 I CA 0.966 62.474 61.300 0.346 0.000 1.374 9 I CB -0.340 37.779 38.000 0.198 0.000 1.057 9 I HN 0.157 nan 8.210 nan 0.000 0.413 10 A N 0.409 123.329 122.820 0.166 0.000 1.972 10 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 10 A C 2.175 179.846 177.584 0.145 0.000 1.169 10 A CA 1.535 53.651 52.037 0.132 0.000 0.635 10 A CB -0.505 18.541 19.000 0.077 0.000 0.810 10 A HN 0.474 nan 8.150 nan 0.000 0.446 11 E N -1.042 119.216 120.200 0.095 0.000 2.072 11 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 11 E C 1.637 178.302 176.600 0.109 0.000 0.985 11 E CA 1.125 57.541 56.400 0.026 0.000 0.801 11 E CB -0.311 29.311 29.700 -0.130 0.000 0.750 11 E HN 0.736 nan 8.360 nan 0.000 0.452 12 F N 1.550 121.649 119.950 0.248 0.000 2.171 12 F HA -0.154 4.373 4.527 -0.000 0.000 0.300 12 F C 2.512 178.592 175.800 0.467 0.000 1.090 12 F CA 1.000 59.215 58.000 0.357 0.000 1.293 12 F CB 0.016 39.214 39.000 0.328 0.000 1.013 12 F HN -0.110 nan 8.300 nan 0.000 0.486 13 K N 0.366 121.141 120.400 0.624 0.000 2.057 13 K HA -0.245 4.075 4.320 -0.000 0.000 0.207 13 K C 2.074 178.903 176.600 0.380 0.000 1.049 13 K CA 1.686 58.287 56.287 0.523 0.000 0.931 13 K CB -0.081 32.572 32.500 0.255 0.000 0.714 13 K HN 0.078 nan 8.250 nan 0.000 0.440 14 E N 0.554 120.919 120.200 0.275 0.000 2.072 14 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 14 E C 1.605 178.334 176.600 0.215 0.000 0.982 14 E CA 1.478 57.995 56.400 0.195 0.000 0.803 14 E CB -0.242 29.537 29.700 0.130 0.000 0.755 14 E HN 0.342 nan 8.360 nan 0.000 0.453 15 A N -0.073 122.921 122.820 0.289 0.000 1.940 15 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 15 A C 2.223 179.975 177.584 0.280 0.000 1.176 15 A CA 1.486 53.740 52.037 0.362 0.000 0.631 15 A CB -0.998 18.331 19.000 0.549 0.000 0.814 15 A HN 0.470 nan 8.150 nan 0.000 0.446 16 F N 0.502 120.414 119.950 -0.063 0.000 2.113 16 F HA -0.115 4.412 4.527 0.000 0.000 0.297 16 F C 2.761 178.490 175.800 -0.118 0.000 1.103 16 F CA 1.781 59.488 58.000 -0.488 0.000 1.248 16 F CB -0.312 38.498 39.000 -0.316 0.000 0.999 16 F HN 0.239 nan 8.300 nan 0.000 0.475 17 S N 0.180 116.009 115.700 0.214 0.000 2.400 17 S HA -0.192 4.278 4.470 -0.000 0.000 0.232 17 S C 2.060 176.654 174.600 -0.010 0.000 1.025 17 S CA 1.334 59.605 58.200 0.118 0.000 0.993 17 S CB -0.716 62.572 63.200 0.148 0.000 0.808 17 S HN 0.394 nan 8.310 nan 0.000 0.478 18 L N 0.597 121.800 121.223 -0.034 0.000 2.083 18 L HA 0.111 4.451 4.340 -0.000 0.000 0.209 18 L C 1.752 178.460 176.870 -0.270 0.000 1.083 18 L CA 1.877 56.628 54.840 -0.149 0.000 0.752 18 L CB -1.146 40.801 42.059 -0.188 0.000 0.899 18 L HN 0.398 nan 8.230 nan 0.000 0.433 19 F N -0.491 119.336 119.950 -0.205 0.000 2.187 19 F HA -0.033 4.494 4.527 -0.000 0.000 0.295 19 F C 1.273 176.904 175.800 -0.280 0.000 1.091 19 F CA 0.934 58.786 58.000 -0.246 0.000 1.308 19 F CB -0.411 38.381 39.000 -0.347 0.000 1.030 19 F HN 0.070 nan 8.300 nan 0.000 0.487 20 D N 0.924 121.201 120.400 -0.206 0.000 2.608 20 D HA 0.009 4.649 4.640 -0.000 0.000 0.224 20 D C 1.205 177.467 176.300 -0.063 0.000 1.123 20 D CA 0.140 54.026 54.000 -0.189 0.000 1.030 20 D CB 0.046 40.693 40.800 -0.256 0.000 1.093 20 D HN -0.074 nan 8.370 nan 0.000 0.497 21 K N 1.270 121.643 120.400 -0.046 0.000 2.074 21 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 21 K C 1.122 177.717 176.600 -0.007 0.000 1.048 21 K CA 1.384 57.655 56.287 -0.027 0.000 0.926 21 K CB -0.256 32.230 32.500 -0.025 0.000 0.713 21 K HN 0.504 nan 8.250 nan 0.000 0.444 22 D N -0.863 119.537 120.400 0.000 0.000 2.340 22 D HA 0.055 4.695 4.640 -0.000 0.000 0.220 22 D C 0.870 177.187 176.300 0.027 0.000 1.039 22 D CA 0.559 54.566 54.000 0.012 0.000 0.866 22 D CB -0.302 40.505 40.800 0.013 0.000 0.913 22 D HN 0.219 nan 8.370 nan 0.000 0.523 23 G N 2.089 110.911 108.800 0.037 0.000 2.305 23 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.287 23 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.287 23 G C 0.472 175.422 174.900 0.083 0.000 1.036 23 G CA 0.604 45.746 45.100 0.070 0.000 0.887 23 G HN 0.588 nan 8.290 nan 0.000 0.505 24 D N -0.873 119.577 120.400 0.083 0.000 2.328 24 D HA 0.331 4.971 4.640 -0.000 0.000 0.221 24 D C 1.738 178.109 176.300 0.119 0.000 1.072 24 D CA 0.440 54.488 54.000 0.080 0.000 0.850 24 D CB -0.467 40.367 40.800 0.056 0.000 0.922 24 D HN 1.485 nan 8.370 nan 0.000 0.516 25 G N 0.132 109.052 108.800 0.201 0.000 2.176 25 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.253 25 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.253 25 G C 0.390 175.522 174.900 0.387 0.000 0.979 25 G CA 0.634 45.900 45.100 0.277 0.000 0.641 25 G HN 0.899 nan 8.290 nan 0.000 0.530 26 T N -1.757 112.964 114.554 0.278 0.000 2.896 26 T HA 0.748 5.098 4.350 -0.000 0.000 0.297 26 T C -0.662 174.059 174.700 0.035 0.000 1.108 26 T CA -1.042 61.202 62.100 0.239 0.000 1.004 26 T CB 2.534 71.486 68.868 0.139 0.000 1.159 26 T HN 0.442 nan 8.240 nan 0.000 0.499 27 I N 3.427 123.973 120.570 -0.041 0.000 2.330 27 I HA 0.367 4.537 4.170 -0.000 0.000 0.289 27 I C 1.130 177.222 176.117 -0.041 0.000 1.001 27 I CA -0.403 60.814 61.300 -0.138 0.000 1.193 27 I CB 0.901 38.733 38.000 -0.279 0.000 1.345 27 I HN 1.062 nan 8.210 nan 0.000 0.461 28 T N 0.842 115.385 114.554 -0.019 0.000 2.912 28 T HA 0.264 4.614 4.350 -0.000 0.000 0.280 28 T C 1.486 176.190 174.700 0.006 0.000 0.989 28 T CA -0.013 62.088 62.100 0.001 0.000 0.995 28 T CB 1.291 70.164 68.868 0.009 0.000 1.077 28 T HN 0.707 nan 8.240 nan 0.000 0.531 29 T N -0.870 113.690 114.554 0.010 0.000 2.803 29 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 29 T C 1.659 176.373 174.700 0.023 0.000 1.052 29 T CA 1.094 63.203 62.100 0.015 0.000 1.136 29 T CB -0.527 68.349 68.868 0.013 0.000 0.864 29 T HN 0.690 nan 8.240 nan 0.000 0.467 30 K N 1.061 121.473 120.400 0.019 0.000 2.026 30 K HA -0.074 4.246 4.320 -0.000 0.000 0.208 30 K C 2.620 179.237 176.600 0.029 0.000 1.048 30 K CA 1.731 58.030 56.287 0.020 0.000 0.929 30 K CB -0.151 32.357 32.500 0.013 0.000 0.713 30 K HN 0.535 nan 8.250 nan 0.000 0.439 31 E N 0.818 121.038 120.200 0.033 0.000 2.072 31 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 31 E C 2.077 178.751 176.600 0.125 0.000 0.985 31 E CA 0.807 57.237 56.400 0.051 0.000 0.801 31 E CB -0.028 29.689 29.700 0.029 0.000 0.750 31 E HN 0.202 nan 8.360 nan 0.000 0.452 32 L N 0.230 121.532 121.223 0.133 0.000 2.017 32 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 32 L C 2.595 179.551 176.870 0.143 0.000 1.073 32 L CA 1.364 56.318 54.840 0.191 0.000 0.745 32 L CB -0.752 41.355 42.059 0.079 0.000 0.894 32 L HN 0.265 nan 8.230 nan 0.000 0.432 33 G N -1.135 107.712 108.800 0.078 0.000 2.440 33 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 33 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 33 G C 1.565 176.489 174.900 0.039 0.000 1.154 33 G CA 1.301 46.433 45.100 0.052 0.000 0.767 33 G HN 0.270 nan 8.290 nan 0.000 0.552 34 T N 0.719 115.291 114.554 0.031 0.000 2.684 34 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 34 T C 2.576 177.270 174.700 -0.010 0.000 1.036 34 T CA 1.402 63.505 62.100 0.006 0.000 1.148 34 T CB -0.294 68.574 68.868 -0.000 0.000 0.863 34 T HN 0.065 nan 8.240 nan 0.000 0.436 35 V N 1.387 121.300 119.914 -0.002 0.000 2.295 35 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 35 V C 2.457 178.538 176.094 -0.022 0.000 1.049 35 V CA 1.831 64.089 62.300 -0.071 0.000 1.024 35 V CB -0.595 31.109 31.823 -0.198 0.000 0.648 35 V HN 0.491 nan 8.190 nan 0.000 0.447 36 M N -0.887 118.744 119.600 0.050 0.000 2.159 36 M HA -0.155 4.325 4.480 -0.000 0.000 0.263 36 M C 2.387 178.692 176.300 0.007 0.000 1.063 36 M CA 1.765 57.093 55.300 0.046 0.000 1.110 36 M CB -0.445 32.200 32.600 0.076 0.000 1.374 36 M HN 0.166 nan 8.290 nan 0.000 0.411 37 R N -0.050 120.451 120.500 0.002 0.000 2.092 37 R HA -0.087 4.253 4.340 -0.000 0.000 0.231 37 R C 2.463 178.745 176.300 -0.031 0.000 1.119 37 R CA 1.739 57.832 56.100 -0.012 0.000 0.970 37 R CB -0.453 29.843 30.300 -0.008 0.000 0.864 37 R HN 0.472 nan 8.270 nan 0.000 0.440 38 S N 0.555 116.231 115.700 -0.041 0.000 2.474 38 S HA -0.052 4.418 4.470 -0.000 0.000 0.235 38 S C 1.563 176.117 174.600 -0.078 0.000 0.997 38 S CA 0.818 58.983 58.200 -0.059 0.000 0.949 38 S CB -0.093 63.065 63.200 -0.069 0.000 0.766 38 S HN 0.246 nan 8.310 nan 0.000 0.517 39 L N 1.025 122.201 121.223 -0.078 0.000 2.791 39 L HA 0.430 4.770 4.340 -0.000 0.000 0.239 39 L C 1.597 178.417 176.870 -0.084 0.000 1.203 39 L CA 0.151 54.926 54.840 -0.108 0.000 1.002 39 L CB -0.255 41.744 42.059 -0.100 0.000 1.295 39 L HN 0.518 nan 8.230 nan 0.000 0.504 40 G N -0.704 108.060 108.800 -0.060 0.000 2.162 40 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.260 40 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.260 40 G C 0.308 175.192 174.900 -0.026 0.000 0.976 40 G CA -0.023 45.049 45.100 -0.046 0.000 0.655 40 G HN 0.349 nan 8.290 nan 0.000 0.533 41 Q N -0.513 119.278 119.800 -0.015 0.000 2.180 41 Q HA 0.597 4.937 4.340 -0.000 0.000 0.241 41 Q C -0.148 175.854 176.000 0.004 0.000 0.970 41 Q CA -0.751 55.052 55.803 0.001 0.000 0.919 41 Q CB 1.238 29.985 28.738 0.016 0.000 1.222 41 Q HN 0.269 nan 8.270 nan 0.000 0.482 42 N N 1.176 119.881 118.700 0.009 0.000 2.726 42 N HA 0.223 4.963 4.740 -0.000 0.000 0.253 42 N C -2.606 172.912 175.510 0.013 0.000 1.530 42 N CA -1.031 52.024 53.050 0.009 0.000 0.772 42 N CB 0.659 39.148 38.487 0.004 0.000 1.220 42 N HN 0.271 nan 8.380 nan 0.000 0.508 43 P HA 0.163 nan 4.420 nan 0.000 0.271 43 P C 0.031 177.340 177.300 0.016 0.000 1.218 43 P CA -0.123 62.989 63.100 0.020 0.000 0.780 43 P CB 0.880 32.597 31.700 0.028 0.000 0.901 44 T N -1.324 113.239 114.554 0.014 0.000 2.824 44 T HA 0.094 4.444 4.350 -0.000 0.000 0.277 44 T C 1.443 176.150 174.700 0.012 0.000 0.975 44 T CA -0.521 61.585 62.100 0.011 0.000 0.966 44 T CB 0.753 69.626 68.868 0.009 0.000 1.054 44 T HN 0.512 nan 8.240 nan 0.000 0.533 45 E N 0.924 121.129 120.200 0.010 0.000 2.110 45 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 45 E C 2.171 178.776 176.600 0.009 0.000 0.988 45 E CA 1.597 58.003 56.400 0.010 0.000 0.804 45 E CB -1.240 28.465 29.700 0.008 0.000 0.745 45 E HN 0.767 nan 8.360 nan 0.000 0.458 46 A N 1.756 124.581 122.820 0.008 0.000 1.902 46 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 46 A C 2.136 179.724 177.584 0.008 0.000 1.181 46 A CA 1.614 53.655 52.037 0.007 0.000 0.623 46 A CB -0.524 18.480 19.000 0.006 0.000 0.818 46 A HN 0.353 nan 8.150 nan 0.000 0.443 47 E N -0.116 120.090 120.200 0.010 0.000 2.077 47 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 47 E C 1.954 178.561 176.600 0.011 0.000 0.989 47 E CA 1.186 57.593 56.400 0.011 0.000 0.800 47 E CB -0.325 29.383 29.700 0.014 0.000 0.746 47 E HN 0.626 nan 8.360 nan 0.000 0.452 48 L N 0.812 122.043 121.223 0.013 0.000 2.017 48 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 48 L C 2.675 179.550 176.870 0.007 0.000 1.073 48 L CA 1.273 56.121 54.840 0.013 0.000 0.745 48 L CB -0.362 41.708 42.059 0.018 0.000 0.894 48 L HN 0.143 nan 8.230 nan 0.000 0.432 49 Q N -0.210 119.595 119.800 0.007 0.000 2.084 49 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 49 Q C 1.842 177.843 176.000 0.002 0.000 0.978 49 Q CA 1.680 57.486 55.803 0.005 0.000 0.844 49 Q CB -0.045 28.696 28.738 0.006 0.000 0.898 49 Q HN 0.454 nan 8.270 nan 0.000 0.426 50 D N 0.007 120.409 120.400 0.002 0.000 2.149 50 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 50 D C 1.768 178.066 176.300 -0.004 0.000 0.990 50 D CA 1.189 55.189 54.000 0.000 0.000 0.839 50 D CB -0.077 40.724 40.800 0.002 0.000 0.948 50 D HN 0.252 nan 8.370 nan 0.000 0.460 51 M N -0.410 119.188 119.600 -0.004 0.000 2.086 51 M HA -0.150 4.330 4.480 -0.000 0.000 0.261 51 M C 1.972 178.261 176.300 -0.018 0.000 1.067 51 M CA 1.014 56.307 55.300 -0.013 0.000 1.116 51 M CB -0.130 32.462 32.600 -0.012 0.000 1.348 51 M HN -0.008 nan 8.290 nan 0.000 0.407 52 I N 0.826 121.389 120.570 -0.012 0.000 2.179 52 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 52 I C 2.069 178.182 176.117 -0.006 0.000 1.088 52 I CA 1.426 62.721 61.300 -0.009 0.000 1.357 52 I CB -0.879 37.120 38.000 -0.001 0.000 1.051 52 I HN 0.288 nan 8.210 nan 0.000 0.409 53 N N 0.602 119.300 118.700 -0.004 0.000 2.149 53 N HA -0.207 4.533 4.740 -0.000 0.000 0.188 53 N C 1.736 177.242 175.510 -0.007 0.000 1.019 53 N CA 1.174 54.222 53.050 -0.003 0.000 0.857 53 N CB -0.329 38.157 38.487 -0.001 0.000 0.997 53 N HN 0.507 nan 8.380 nan 0.000 0.426 54 E N 0.006 120.199 120.200 -0.011 0.000 2.209 54 E HA -0.121 4.229 4.350 -0.000 0.000 0.196 54 E C 1.315 177.903 176.600 -0.020 0.000 0.993 54 E CA 1.199 57.589 56.400 -0.016 0.000 0.819 54 E CB 0.202 29.890 29.700 -0.021 0.000 0.745 54 E HN 0.371 nan 8.360 nan 0.000 0.477 55 V N -2.486 117.416 119.914 -0.020 0.000 3.432 55 V HA 0.167 4.287 4.120 -0.000 0.000 0.298 55 V C 0.184 176.273 176.094 -0.009 0.000 1.464 55 V CA -0.306 61.980 62.300 -0.023 0.000 1.046 55 V CB 0.570 32.370 31.823 -0.039 0.000 0.887 55 V HN -0.113 nan 8.190 nan 0.000 0.441 56 D N 1.880 122.279 120.400 -0.002 0.000 2.608 56 D HA 0.524 5.164 4.640 -0.000 0.000 0.224 56 D C 1.536 177.840 176.300 0.006 0.000 1.123 56 D CA 0.685 54.689 54.000 0.008 0.000 1.030 56 D CB 0.993 41.799 40.800 0.009 0.000 1.093 56 D HN 0.388 nan 8.370 nan 0.000 0.497 57 A N 2.931 125.754 122.820 0.005 0.000 1.927 57 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 57 A C 1.725 179.312 177.584 0.006 0.000 1.185 57 A CA 1.962 54.001 52.037 0.003 0.000 0.639 57 A CB -0.272 18.728 19.000 0.001 0.000 0.820 57 A HN 0.582 nan 8.150 nan 0.000 0.451 58 D N -2.250 118.157 120.400 0.012 0.000 2.339 58 D HA 0.273 4.912 4.640 -0.000 0.000 0.217 58 D C 1.146 177.453 176.300 0.012 0.000 1.050 58 D CA 0.785 54.793 54.000 0.012 0.000 0.856 58 D CB -0.868 39.941 40.800 0.017 0.000 0.922 58 D HN 0.847 nan 8.370 nan 0.000 0.518 59 G N 1.997 110.804 108.800 0.012 0.000 2.225 59 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.267 59 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.267 59 G C 0.725 175.633 174.900 0.013 0.000 1.024 59 G CA 0.616 45.723 45.100 0.011 0.000 0.784 59 G HN 0.601 nan 8.290 nan 0.000 0.507 60 N N 0.055 118.766 118.700 0.018 0.000 2.383 60 N HA 0.332 5.072 4.740 -0.000 0.000 0.192 60 N C 1.741 177.264 175.510 0.021 0.000 1.141 60 N CA 0.852 53.913 53.050 0.020 0.000 0.851 60 N CB -0.237 38.265 38.487 0.025 0.000 0.976 60 N HN 1.559 nan 8.380 nan 0.000 0.465 61 G N -0.688 108.123 108.800 0.019 0.000 2.234 61 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 61 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 61 G C 0.190 175.102 174.900 0.020 0.000 0.987 61 G CA 0.881 45.991 45.100 0.017 0.000 0.625 61 G HN 0.899 nan 8.290 nan 0.000 0.532 62 T N -1.600 112.971 114.554 0.029 0.000 2.907 62 T HA 0.761 5.111 4.350 -0.000 0.000 0.290 62 T C -0.133 174.599 174.700 0.054 0.000 1.066 62 T CA -0.889 61.232 62.100 0.036 0.000 1.012 62 T CB 2.438 71.332 68.868 0.043 0.000 1.184 62 T HN 0.529 nan 8.240 nan 0.000 0.522 63 I N 2.712 123.322 120.570 0.067 0.000 2.331 63 I HA 0.337 4.507 4.170 -0.000 0.000 0.292 63 I C -0.018 176.231 176.117 0.221 0.000 0.998 63 I CA -0.736 60.633 61.300 0.114 0.000 1.267 63 I CB 1.126 39.185 38.000 0.098 0.000 1.386 63 I HN 0.817 nan 8.210 nan 0.000 0.476 64 D N 4.880 125.406 120.400 0.210 0.000 2.529 64 D HA 0.096 4.736 4.640 -0.000 0.000 0.273 64 D C 0.853 177.300 176.300 0.245 0.000 1.197 64 D CA -0.439 53.706 54.000 0.241 0.000 1.070 64 D CB 0.514 41.393 40.800 0.133 0.000 1.134 64 D HN 0.365 nan 8.370 nan 0.000 0.590 65 F N 0.286 120.164 119.950 -0.119 0.000 2.069 65 F HA 0.009 4.536 4.527 -0.000 0.000 0.298 65 F C -0.970 174.820 175.800 -0.016 0.000 1.113 65 F CA 1.316 59.149 58.000 -0.278 0.000 1.214 65 F CB -1.182 37.553 39.000 -0.443 0.000 0.978 65 F HN 0.286 nan 8.300 nan 0.000 0.474 66 P HA -0.169 nan 4.420 nan 0.000 0.217 66 P C 1.134 178.412 177.300 -0.037 0.000 1.150 66 P CA 1.934 65.042 63.100 0.015 0.000 0.832 66 P CB -0.111 31.612 31.700 0.040 0.000 0.787 67 E N -1.591 118.621 120.200 0.020 0.000 2.106 67 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 67 E C 1.773 178.371 176.600 -0.004 0.000 0.984 67 E CA 0.710 57.117 56.400 0.011 0.000 0.806 67 E CB -0.643 29.085 29.700 0.048 0.000 0.750 67 E HN 0.209 nan 8.360 nan 0.000 0.458 68 F N 1.546 121.435 119.950 -0.102 0.000 2.134 68 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 68 F C 1.851 177.523 175.800 -0.215 0.000 1.097 68 F CA 1.260 59.183 58.000 -0.128 0.000 1.264 68 F CB -0.144 38.854 39.000 -0.004 0.000 1.001 68 F HN -0.085 nan 8.300 nan 0.000 0.479 69 L N -0.587 120.415 121.223 -0.370 0.000 2.083 69 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 69 L C 2.339 178.967 176.870 -0.404 0.000 1.083 69 L CA 1.797 56.308 54.840 -0.548 0.000 0.752 69 L CB -1.134 40.620 42.059 -0.508 0.000 0.899 69 L HN 0.162 nan 8.230 nan 0.000 0.433 70 T N -0.407 113.990 114.554 -0.262 0.000 2.737 70 T HA -0.265 4.085 4.350 -0.000 0.000 0.265 70 T C 1.842 176.424 174.700 -0.195 0.000 1.038 70 T CA 1.531 63.521 62.100 -0.183 0.000 1.144 70 T CB -0.191 68.607 68.868 -0.117 0.000 0.866 70 T HN 0.274 nan 8.240 nan 0.000 0.434 71 M N 0.579 120.041 119.600 -0.230 0.000 2.088 71 M HA -0.171 4.309 4.480 -0.000 0.000 0.256 71 M C 2.084 178.227 176.300 -0.262 0.000 1.071 71 M CA 1.867 57.028 55.300 -0.232 0.000 1.097 71 M CB -0.242 32.201 32.600 -0.261 0.000 1.315 71 M HN 0.146 nan 8.290 nan 0.000 0.406 72 M N -0.036 119.321 119.600 -0.405 0.000 2.159 72 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 72 M C 2.419 178.649 176.300 -0.117 0.000 1.063 72 M CA 1.805 56.946 55.300 -0.265 0.000 1.110 72 M CB -1.693 30.747 32.600 -0.267 0.000 1.374 72 M HN 0.519 nan 8.290 nan 0.000 0.411 73 A N 0.127 122.866 122.820 -0.134 0.000 1.969 73 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 73 A C 2.338 179.886 177.584 -0.059 0.000 1.169 73 A CA 1.347 53.341 52.037 -0.071 0.000 0.635 73 A CB -0.538 18.407 19.000 -0.092 0.000 0.810 73 A HN 0.453 nan 8.150 nan 0.000 0.445 74 R N -0.293 120.161 120.500 -0.077 0.000 2.090 74 R HA -0.044 4.296 4.340 -0.000 0.000 0.228 74 R C 2.071 178.346 176.300 -0.041 0.000 1.110 74 R CA 1.430 57.497 56.100 -0.055 0.000 0.973 74 R CB -0.197 30.069 30.300 -0.057 0.000 0.869 74 R HN 0.483 nan 8.270 nan 0.000 0.440 75 K N -0.022 120.349 120.400 -0.049 0.000 2.097 75 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 75 K C 1.059 177.649 176.600 -0.016 0.000 1.049 75 K CA 0.911 57.182 56.287 -0.026 0.000 0.933 75 K CB 0.004 32.488 32.500 -0.026 0.000 0.717 75 K HN 0.112 nan 8.250 nan 0.000 0.442 82 E N 1.378 121.628 120.200 0.083 0.000 2.172 82 E HA -0.304 4.046 4.350 -0.000 0.000 0.213 82 E C 1.518 178.193 176.600 0.125 0.000 1.051 82 E CA 2.801 59.275 56.400 0.122 0.000 0.860 82 E CB -0.330 29.420 29.700 0.083 0.000 0.755 82 E HN 0.740 nan 8.360 nan 0.000 0.462 83 E N 0.146 120.394 120.200 0.080 0.000 2.077 83 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 83 E C 1.854 178.516 176.600 0.102 0.000 0.989 83 E CA 1.717 58.160 56.400 0.071 0.000 0.800 83 E CB -0.238 29.489 29.700 0.046 0.000 0.746 83 E HN 0.348 nan 8.360 nan 0.000 0.452 84 E N 0.076 120.341 120.200 0.107 0.000 2.106 84 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 84 E C 2.314 179.033 176.600 0.197 0.000 0.984 84 E CA 1.006 57.481 56.400 0.124 0.000 0.806 84 E CB -0.181 29.577 29.700 0.097 0.000 0.750 84 E HN 0.453 nan 8.360 nan 0.000 0.458 85 I N 0.676 121.386 120.570 0.233 0.000 2.286 85 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 85 I C 2.515 178.946 176.117 0.523 0.000 1.104 85 I CA 0.653 62.176 61.300 0.371 0.000 1.397 85 I CB -0.187 37.989 38.000 0.293 0.000 1.072 85 I HN -0.053 nan 8.210 nan 0.000 0.417 86 R N 1.060 121.785 120.500 0.375 0.000 2.091 86 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 86 R C 2.050 178.484 176.300 0.224 0.000 1.136 86 R CA 1.403 57.639 56.100 0.226 0.000 0.959 86 R CB -0.552 29.745 30.300 -0.006 0.000 0.856 86 R HN 0.515 nan 8.270 nan 0.000 0.437 87 E N 0.101 120.412 120.200 0.185 0.000 2.051 87 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 87 E C 1.978 178.682 176.600 0.175 0.000 0.991 87 E CA 1.190 57.673 56.400 0.139 0.000 0.799 87 E CB -0.103 29.662 29.700 0.109 0.000 0.748 87 E HN 0.300 nan 8.360 nan 0.000 0.449 88 A N 0.966 123.956 122.820 0.282 0.000 1.933 88 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 88 A C 1.947 179.718 177.584 0.311 0.000 1.175 88 A CA 1.002 53.260 52.037 0.367 0.000 0.628 88 A CB -0.694 18.642 19.000 0.560 0.000 0.814 88 A HN 0.307 nan 8.150 nan 0.000 0.444 89 F N 0.750 120.698 119.950 -0.004 0.000 2.134 89 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 89 F C 2.306 178.008 175.800 -0.165 0.000 1.097 89 F CA 1.760 59.460 58.000 -0.501 0.000 1.264 89 F CB -0.146 38.710 39.000 -0.240 0.000 1.001 89 F HN 0.123 nan 8.300 nan 0.000 0.479 90 R N -0.515 119.995 120.500 0.016 0.000 2.280 90 R HA -0.041 4.299 4.340 -0.000 0.000 0.207 90 R C 2.057 178.270 176.300 -0.145 0.000 1.043 90 R CA 0.890 56.940 56.100 -0.083 0.000 1.006 90 R CB -0.431 29.868 30.300 -0.002 0.000 0.885 90 R HN 0.248 nan 8.270 nan 0.000 0.467 91 V N 0.294 120.110 119.914 -0.164 0.000 2.407 91 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 91 V C 1.602 177.417 176.094 -0.466 0.000 1.055 91 V CA 1.813 63.921 62.300 -0.320 0.000 1.049 91 V CB -0.362 31.210 31.823 -0.417 0.000 0.662 91 V HN 0.191 nan 8.190 nan 0.000 0.455 92 F N -0.483 119.315 119.950 -0.252 0.000 2.374 92 F HA 0.145 4.672 4.527 -0.000 0.000 0.291 92 F C 1.333 176.931 175.800 -0.337 0.000 1.084 92 F CA 0.607 58.444 58.000 -0.272 0.000 1.413 92 F CB 0.027 38.831 39.000 -0.326 0.000 1.099 92 F HN 0.100 nan 8.300 nan 0.000 0.534 93 D N 0.819 121.011 120.400 -0.345 0.000 2.619 93 D HA 0.043 4.683 4.640 -0.000 0.000 0.224 93 D C 1.239 177.435 176.300 -0.173 0.000 1.133 93 D CA 0.168 53.953 54.000 -0.358 0.000 1.017 93 D CB 0.120 40.503 40.800 -0.694 0.000 1.077 93 D HN -0.116 nan 8.370 nan 0.000 0.503 94 K N 1.215 121.556 120.400 -0.099 0.000 2.063 94 K HA -0.139 4.180 4.320 -0.000 0.000 0.208 94 K C 1.147 177.733 176.600 -0.024 0.000 1.048 94 K CA 1.190 57.447 56.287 -0.050 0.000 0.928 94 K CB -0.168 32.329 32.500 -0.005 0.000 0.713 94 K HN 0.515 nan 8.250 nan 0.000 0.442 95 D N -0.587 119.808 120.400 -0.008 0.000 2.349 95 D HA 0.008 4.647 4.640 -0.000 0.000 0.224 95 D C 1.039 177.347 176.300 0.012 0.000 1.029 95 D CA 0.748 54.753 54.000 0.009 0.000 0.879 95 D CB -0.309 40.505 40.800 0.024 0.000 0.906 95 D HN 0.246 nan 8.370 nan 0.000 0.528 96 G N 1.858 110.657 108.800 -0.001 0.000 2.187 96 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.261 96 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.261 96 G C 0.851 175.786 174.900 0.059 0.000 1.000 96 G CA 0.665 45.776 45.100 0.018 0.000 0.718 96 G HN 0.606 nan 8.290 nan 0.000 0.519 97 N N 0.241 118.992 118.700 0.085 0.000 2.461 97 N HA 0.297 5.037 4.740 -0.000 0.000 0.188 97 N C 1.648 177.282 175.510 0.206 0.000 1.134 97 N CA 1.086 54.222 53.050 0.144 0.000 0.878 97 N CB -0.319 38.264 38.487 0.161 0.000 0.972 97 N HN 1.636 nan 8.380 nan 0.000 0.456 98 G N -1.320 107.579 108.800 0.164 0.000 2.159 98 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.227 98 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.227 98 G C -0.755 174.067 174.900 -0.130 0.000 0.986 98 G CA 0.121 45.269 45.100 0.081 0.000 0.651 98 G HN 0.407 nan 8.290 nan 0.000 0.523 99 Y N -0.562 119.863 120.300 0.209 0.000 2.421 99 Y HA 0.626 5.176 4.550 -0.000 0.000 0.339 99 Y C 0.444 176.351 175.900 0.012 0.000 0.996 99 Y CA -1.103 57.092 58.100 0.158 0.000 1.046 99 Y CB 1.464 39.978 38.460 0.089 0.000 1.226 99 Y HN 0.097 nan 8.280 nan 0.000 0.445 100 I N 3.670 124.295 120.570 0.092 0.000 2.337 100 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 100 I C 0.335 176.472 176.117 0.033 0.000 1.046 100 I CA -0.161 61.115 61.300 -0.041 0.000 1.324 100 I CB 0.700 38.621 38.000 -0.131 0.000 1.409 100 I HN 0.656 nan 8.210 nan 0.000 0.494 101 S N 5.006 120.709 115.700 0.005 0.000 2.693 101 S HA 0.520 4.990 4.470 -0.000 0.000 0.276 101 S C 1.226 175.798 174.600 -0.047 0.000 1.192 101 S CA -0.195 57.998 58.200 -0.011 0.000 0.994 101 S CB 1.767 64.951 63.200 -0.027 0.000 1.012 101 S HN 0.673 nan 8.310 nan 0.000 0.550 102 A N 1.509 124.301 122.820 -0.047 0.000 1.883 102 A HA 0.072 4.392 4.320 -0.000 0.000 0.217 102 A C 2.419 179.930 177.584 -0.122 0.000 1.186 102 A CA 2.120 54.121 52.037 -0.060 0.000 0.624 102 A CB -1.799 17.177 19.000 -0.039 0.000 0.822 102 A HN 1.415 nan 8.150 nan 0.000 0.444 103 A N -0.280 122.435 122.820 -0.175 0.000 1.908 103 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 103 A C 1.922 179.072 177.584 -0.724 0.000 1.181 103 A CA 1.755 53.563 52.037 -0.381 0.000 0.627 103 A CB -0.584 18.247 19.000 -0.282 0.000 0.818 103 A HN 0.668 nan 8.150 nan 0.000 0.445 104 E N -0.804 119.168 120.200 -0.380 0.000 2.051 104 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 104 E C 1.963 178.516 176.600 -0.079 0.000 0.991 104 E CA 1.229 57.493 56.400 -0.227 0.000 0.799 104 E CB -0.294 29.361 29.700 -0.075 0.000 0.748 104 E HN 0.499 nan 8.360 nan 0.000 0.449 105 L N 1.526 122.735 121.223 -0.024 0.000 2.046 105 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 105 L C 2.414 179.327 176.870 0.070 0.000 1.077 105 L CA 1.790 56.688 54.840 0.096 0.000 0.747 105 L CB -0.344 41.732 42.059 0.028 0.000 0.896 105 L HN -0.066 nan 8.230 nan 0.000 0.432 106 R N -1.921 118.566 120.500 -0.023 0.000 2.081 106 R HA -0.200 4.140 4.340 -0.000 0.000 0.235 106 R C 2.290 178.666 176.300 0.127 0.000 1.131 106 R CA 1.507 57.623 56.100 0.028 0.000 0.960 106 R CB -0.337 29.962 30.300 -0.003 0.000 0.856 106 R HN 0.477 nan 8.270 nan 0.000 0.436 107 H N -0.123 118.961 119.070 0.024 0.000 2.319 107 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 107 H C 2.155 177.477 175.328 -0.011 0.000 1.092 107 H CA 1.732 57.781 56.048 0.001 0.000 1.302 107 H CB -0.618 29.139 29.762 -0.008 0.000 1.373 107 H HN 0.046 nan 8.280 nan 0.000 0.497 108 V N 0.804 120.789 119.914 0.118 0.000 2.295 108 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 108 V C 2.535 178.647 176.094 0.030 0.000 1.049 108 V CA 1.627 63.936 62.300 0.015 0.000 1.024 108 V CB -0.436 31.351 31.823 -0.060 0.000 0.648 108 V HN 0.319 nan 8.190 nan 0.000 0.447 109 M N -0.363 119.284 119.600 0.079 0.000 2.159 109 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 109 M C 2.247 178.563 176.300 0.027 0.000 1.063 109 M CA 1.822 57.155 55.300 0.055 0.000 1.110 109 M CB -1.661 30.980 32.600 0.069 0.000 1.374 109 M HN 0.389 nan 8.290 nan 0.000 0.411 110 T N 0.405 114.984 114.554 0.042 0.000 2.821 110 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 110 T C 1.672 176.370 174.700 -0.002 0.000 1.046 110 T CA 1.420 63.535 62.100 0.025 0.000 1.139 110 T CB -0.329 68.566 68.868 0.044 0.000 0.871 110 T HN 0.309 nan 8.240 nan 0.000 0.454 111 N N 0.675 119.369 118.700 -0.009 0.000 2.396 111 N HA 0.088 4.828 4.740 -0.000 0.000 0.180 111 N C 1.273 176.755 175.510 -0.047 0.000 1.028 111 N CA 0.460 53.490 53.050 -0.034 0.000 0.893 111 N CB -0.298 38.163 38.487 -0.044 0.000 0.967 111 N HN 0.331 nan 8.380 nan 0.000 0.440 112 L N -1.083 120.111 121.223 -0.048 0.000 2.591 112 L HA 0.213 4.553 4.340 -0.000 0.000 0.228 112 L C 1.112 177.944 176.870 -0.063 0.000 1.133 112 L CA 0.341 55.136 54.840 -0.074 0.000 0.880 112 L CB -0.273 41.735 42.059 -0.085 0.000 1.033 112 L HN 0.291 nan 8.230 nan 0.000 0.450 113 G N -0.000 108.776 108.800 -0.039 0.000 2.148 113 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.254 113 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.254 113 G C -0.015 174.874 174.900 -0.019 0.000 0.981 113 G CA -0.122 44.960 45.100 -0.029 0.000 0.670 113 G HN 0.342 nan 8.290 nan 0.000 0.528 114 E N 0.612 120.804 120.200 -0.012 0.000 2.092 114 E HA 0.581 4.931 4.350 -0.000 0.000 0.271 114 E C 0.480 177.087 176.600 0.012 0.000 0.919 114 E CA 0.156 56.556 56.400 0.000 0.000 0.760 114 E CB 1.083 30.784 29.700 0.002 0.000 1.106 114 E HN 0.702 nan 8.360 nan 0.000 0.408 115 K N 3.548 123.956 120.400 0.013 0.000 2.276 115 K HA 0.477 4.797 4.320 -0.000 0.000 0.283 115 K C -0.136 176.477 176.600 0.021 0.000 1.044 115 K CA -0.229 56.069 56.287 0.018 0.000 0.944 115 K CB 0.332 32.840 32.500 0.014 0.000 1.012 115 K HN 0.475 nan 8.250 nan 0.000 0.472 116 L N 2.014 123.252 121.223 0.025 0.000 2.354 116 L HA 0.525 4.865 4.340 -0.000 0.000 0.269 116 L C 0.946 177.828 176.870 0.021 0.000 1.005 116 L CA -1.164 53.691 54.840 0.024 0.000 0.819 116 L CB 2.621 44.696 42.059 0.027 0.000 1.311 116 L HN 0.957 nan 8.230 nan 0.000 0.423 117 T N -3.317 111.247 114.554 0.017 0.000 2.904 117 T HA 0.095 4.445 4.350 -0.000 0.000 0.290 117 T C 0.734 175.442 174.700 0.012 0.000 1.018 117 T CA -0.738 61.371 62.100 0.014 0.000 1.075 117 T CB 1.053 69.928 68.868 0.012 0.000 0.986 117 T HN 0.520 nan 8.240 nan 0.000 0.523 118 D N 1.389 121.795 120.400 0.011 0.000 2.190 118 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 118 D C 1.703 178.006 176.300 0.005 0.000 0.992 118 D CA 1.428 55.432 54.000 0.007 0.000 0.854 118 D CB 0.044 40.847 40.800 0.006 0.000 0.936 118 D HN 0.682 nan 8.370 nan 0.000 0.462 119 E N 0.854 121.058 120.200 0.006 0.000 2.107 119 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 119 E C 2.013 178.616 176.600 0.005 0.000 0.982 119 E CA 0.550 56.953 56.400 0.005 0.000 0.809 119 E CB -0.181 29.522 29.700 0.005 0.000 0.756 119 E HN 0.417 nan 8.360 nan 0.000 0.459 120 E N -0.018 120.187 120.200 0.008 0.000 2.077 120 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 120 E C 2.014 178.618 176.600 0.007 0.000 0.989 120 E CA 1.276 57.682 56.400 0.009 0.000 0.800 120 E CB 0.034 29.743 29.700 0.014 0.000 0.746 120 E HN 0.076 nan 8.360 nan 0.000 0.452 121 V N 1.793 121.711 119.914 0.007 0.000 2.307 121 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 121 V C 1.784 177.876 176.094 -0.004 0.000 1.045 121 V CA 1.791 64.093 62.300 0.003 0.000 1.024 121 V CB -0.422 31.401 31.823 0.001 0.000 0.651 121 V HN 0.179 nan 8.190 nan 0.000 0.449 122 D N -0.183 120.215 120.400 -0.003 0.000 2.117 122 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 122 D C 2.193 178.490 176.300 -0.004 0.000 0.987 122 D CA 1.512 55.509 54.000 -0.004 0.000 0.829 122 D CB -0.117 40.681 40.800 -0.003 0.000 0.961 122 D HN 0.601 nan 8.370 nan 0.000 0.460 123 E N -0.036 120.162 120.200 -0.003 0.000 2.110 123 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 123 E C 2.111 178.706 176.600 -0.008 0.000 0.988 123 E CA 0.633 57.031 56.400 -0.004 0.000 0.804 123 E CB 0.028 29.727 29.700 -0.001 0.000 0.745 123 E HN 0.231 nan 8.360 nan 0.000 0.458 124 M N 0.274 119.869 119.600 -0.009 0.000 2.132 124 M HA -0.149 4.331 4.480 -0.000 0.000 0.263 124 M C 2.200 178.486 176.300 -0.023 0.000 1.065 124 M CA 0.892 56.182 55.300 -0.017 0.000 1.122 124 M CB -0.087 32.503 32.600 -0.016 0.000 1.365 124 M HN 0.187 nan 8.290 nan 0.000 0.411 125 I N 0.028 120.588 120.570 -0.017 0.000 2.226 125 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 125 I C 2.436 178.551 176.117 -0.003 0.000 1.100 125 I CA 1.551 62.844 61.300 -0.011 0.000 1.374 125 I CB -1.154 36.844 38.000 -0.004 0.000 1.057 125 I HN 0.332 nan 8.210 nan 0.000 0.413 126 R N 1.140 121.637 120.500 -0.005 0.000 2.105 126 R HA -0.233 4.107 4.340 -0.000 0.000 0.239 126 R C 2.296 178.592 176.300 -0.008 0.000 1.135 126 R CA 1.864 57.962 56.100 -0.003 0.000 0.967 126 R CB -0.294 30.004 30.300 -0.004 0.000 0.861 126 R HN 0.447 nan 8.270 nan 0.000 0.442 127 E N -0.600 119.591 120.200 -0.015 0.000 2.085 127 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 127 E C 1.342 177.925 176.600 -0.027 0.000 0.994 127 E CA 1.549 57.934 56.400 -0.024 0.000 0.801 127 E CB -0.110 29.570 29.700 -0.033 0.000 0.743 127 E HN 0.498 nan 8.360 nan 0.000 0.453 128 A N 0.521 123.328 122.820 -0.022 0.000 2.169 128 A HA 0.022 4.342 4.320 -0.000 0.000 0.210 128 A C 0.627 178.215 177.584 0.006 0.000 1.168 128 A CA 0.133 52.159 52.037 -0.019 0.000 0.813 128 A CB 0.164 19.157 19.000 -0.012 0.000 0.861 128 A HN 0.236 nan 8.150 nan 0.000 0.481 129 D N 0.316 120.725 120.400 0.015 0.000 2.346 129 D HA 0.258 4.898 4.640 -0.000 0.000 0.260 129 D C 0.831 177.143 176.300 0.020 0.000 1.252 129 D CA 0.105 54.124 54.000 0.032 0.000 0.895 129 D CB 0.236 41.055 40.800 0.032 0.000 1.097 129 D HN 0.332 nan 8.370 nan 0.000 0.489 130 I N 2.244 122.827 120.570 0.022 0.000 2.429 130 I HA -0.084 4.085 4.170 -0.000 0.000 0.247 130 I C 1.641 177.769 176.117 0.019 0.000 1.099 130 I CA 0.384 61.691 61.300 0.012 0.000 1.422 130 I CB -0.031 37.971 38.000 0.004 0.000 1.112 130 I HN 0.405 nan 8.210 nan 0.000 0.430 131 D N 0.928 121.348 120.400 0.033 0.000 2.347 131 D HA -0.019 4.621 4.640 -0.000 0.000 0.215 131 D C 1.577 177.894 176.300 0.028 0.000 0.976 131 D CA 0.894 54.914 54.000 0.033 0.000 0.884 131 D CB -0.286 40.542 40.800 0.047 0.000 0.915 131 D HN 0.363 nan 8.370 nan 0.000 0.526 132 G N 1.444 110.261 108.800 0.028 0.000 2.143 132 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.248 132 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.248 132 G C 0.593 175.504 174.900 0.018 0.000 0.991 132 G CA 0.541 45.652 45.100 0.020 0.000 0.689 132 G HN 0.555 nan 8.290 nan 0.000 0.522 133 D N -0.134 120.283 120.400 0.028 0.000 2.378 133 D HA 0.298 4.938 4.640 -0.000 0.000 0.227 133 D C 1.905 178.208 176.300 0.005 0.000 1.012 133 D CA 0.942 54.949 54.000 0.012 0.000 0.905 133 D CB -0.708 40.097 40.800 0.009 0.000 0.895 133 D HN 1.643 nan 8.370 nan 0.000 0.532 134 G N -0.501 108.310 108.800 0.019 0.000 2.179 134 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 134 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 134 G C 0.065 174.983 174.900 0.029 0.000 0.977 134 G CA 0.354 45.462 45.100 0.014 0.000 0.641 134 G HN 0.525 nan 8.290 nan 0.000 0.533 135 Q N -1.287 118.553 119.800 0.067 0.000 2.528 135 Q HA 0.698 5.038 4.340 -0.000 0.000 0.289 135 Q C -0.964 175.140 176.000 0.174 0.000 1.091 135 Q CA -1.026 54.850 55.803 0.121 0.000 0.797 135 Q CB 2.922 31.758 28.738 0.163 0.000 1.466 135 Q HN 0.211 nan 8.270 nan 0.000 0.436 136 V N 2.780 122.814 119.914 0.200 0.000 2.350 136 V HA 0.210 4.330 4.120 -0.000 0.000 0.285 136 V C -0.377 175.893 176.094 0.292 0.000 1.014 136 V CA -0.796 61.630 62.300 0.210 0.000 0.831 136 V CB 0.897 32.825 31.823 0.174 0.000 1.000 136 V HN 0.755 nan 8.190 nan 0.000 0.433 137 N N 3.406 122.231 118.700 0.209 0.000 2.405 137 N HA 0.134 4.874 4.740 -0.000 0.000 0.269 137 N C 0.850 176.369 175.510 0.015 0.000 1.249 137 N CA -0.550 52.511 53.050 0.019 0.000 0.974 137 N CB 0.520 38.913 38.487 -0.156 0.000 1.204 137 N HN 0.426 nan 8.380 nan 0.000 0.565 138 Y N -0.720 119.304 120.300 -0.460 0.000 2.145 138 Y HA -0.140 4.410 4.550 -0.000 0.000 0.286 138 Y C 2.694 178.442 175.900 -0.253 0.000 1.145 138 Y CA 3.068 60.695 58.100 -0.787 0.000 1.148 138 Y CB -1.001 36.937 38.460 -0.870 0.000 0.981 138 Y HN 0.730 nan 8.280 nan 0.000 0.507 139 E N 0.597 120.637 120.200 -0.266 0.000 2.085 139 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 139 E C 1.886 178.375 176.600 -0.184 0.000 0.994 139 E CA 1.839 58.102 56.400 -0.228 0.000 0.801 139 E CB -0.909 28.738 29.700 -0.088 0.000 0.743 139 E HN 0.799 nan 8.360 nan 0.000 0.453 140 E N -1.225 118.924 120.200 -0.086 0.000 2.077 140 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 140 E C 1.954 178.532 176.600 -0.037 0.000 0.989 140 E CA 1.104 57.485 56.400 -0.032 0.000 0.800 140 E CB -0.257 29.468 29.700 0.042 0.000 0.746 140 E HN 0.596 nan 8.360 nan 0.000 0.452 141 F N 1.039 120.891 119.950 -0.163 0.000 2.171 141 F HA -0.191 4.336 4.527 -0.000 0.000 0.300 141 F C 2.020 177.679 175.800 -0.234 0.000 1.090 141 F CA 0.938 58.867 58.000 -0.119 0.000 1.293 141 F CB -0.065 38.980 39.000 0.075 0.000 1.013 141 F HN -0.196 nan 8.300 nan 0.000 0.486 142 V N 0.654 120.343 119.914 -0.375 0.000 2.307 142 V HA -0.294 3.826 4.120 -0.000 0.000 0.245 142 V C 2.424 178.355 176.094 -0.271 0.000 1.045 142 V CA 2.037 64.099 62.300 -0.397 0.000 1.024 142 V CB -0.846 30.700 31.823 -0.461 0.000 0.651 142 V HN 0.345 nan 8.190 nan 0.000 0.449 143 Q N -0.669 119.004 119.800 -0.211 0.000 2.135 143 Q HA -0.273 4.067 4.340 -0.000 0.000 0.204 143 Q C 2.181 178.082 176.000 -0.165 0.000 0.981 143 Q CA 2.125 57.838 55.803 -0.150 0.000 0.856 143 Q CB -0.436 28.238 28.738 -0.107 0.000 0.902 143 Q HN 0.659 nan 8.270 nan 0.000 0.425 144 M N -0.227 119.246 119.600 -0.211 0.000 2.086 144 M HA -0.151 4.329 4.480 -0.000 0.000 0.261 144 M C 1.916 178.058 176.300 -0.263 0.000 1.067 144 M CA 1.316 56.479 55.300 -0.229 0.000 1.116 144 M CB 0.084 32.520 32.600 -0.273 0.000 1.348 144 M HN 0.123 nan 8.290 nan 0.000 0.407 145 M N 0.339 119.717 119.600 -0.370 0.000 2.254 145 M HA 0.025 4.505 4.480 -0.000 0.000 0.265 145 M C 1.673 177.868 176.300 -0.175 0.000 1.066 145 M CA 1.390 56.507 55.300 -0.304 0.000 1.123 145 M CB -2.010 30.353 32.600 -0.395 0.000 1.388 145 M HN 0.362 nan 8.290 nan 0.000 0.425 146 T N 0.000 114.458 114.554 -0.160 0.000 3.816 146 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 146 T CA 0.000 62.038 62.100 -0.103 0.000 1.349 146 T CB 0.000 68.810 68.868 -0.097 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658