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 1z6o_1_S DATA FIRST_RESID 1 DATA SEQUENCE TQCNVNPVQI PKDWITMHRS cRNSMRQQIQ MEVGASLQYL AMGAHFSKDV DATA SEQUENCE VNRPGFAQLF FDAASEEREH AMKLIEYLLM RGELTNDVSS LLQVRPPTRS DATA SEQUENCE SWKGGVEALE HALSMESDVT KSIRNVIKAc EDDSEFNDYH LVDYLTGDFL DATA SEQUENCE EEQYKGQRDL AGKASTLKKL MDRHEALGEF IFDKKLLGID V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.701 174.700 0.002 0.000 1.109 1 T CA 0.000 62.101 62.100 0.002 0.000 1.349 1 T CB 0.000 68.869 68.868 0.002 0.000 0.612 2 Q N 1.125 120.927 119.800 0.002 0.000 2.472 2 Q HA 0.394 4.734 4.340 -0.000 0.000 0.227 2 Q C 0.402 176.403 176.000 0.002 0.000 1.156 2 Q CA -0.237 55.567 55.803 0.002 0.000 0.924 2 Q CB -0.618 28.121 28.738 0.002 0.000 1.354 2 Q HN 0.786 nan 8.270 nan 0.000 0.525 3 C N 3.508 122.810 119.300 0.003 0.000 2.618 3 C HA 0.222 4.682 4.460 -0.000 0.000 0.264 3 C C 0.597 175.589 174.990 0.004 0.000 1.334 3 C CA -0.222 58.798 59.018 0.003 0.000 1.731 3 C CB -1.262 26.480 27.740 0.003 0.000 1.852 3 C HN 0.845 nan 8.230 nan 0.000 0.566 4 N N 0.406 119.108 118.700 0.004 0.000 2.509 4 N HA 0.473 5.213 4.740 -0.000 0.000 0.280 4 N C -0.977 174.536 175.510 0.004 0.000 1.306 4 N CA -0.334 52.718 53.050 0.004 0.000 0.782 4 N CB 1.826 40.316 38.487 0.005 0.000 1.493 4 N HN 0.072 nan 8.380 nan 0.000 0.498 5 V N -0.898 119.019 119.914 0.005 0.000 2.546 5 V HA 0.375 4.495 4.120 -0.000 0.000 0.284 5 V C 0.300 176.397 176.094 0.005 0.000 1.050 5 V CA -0.987 61.316 62.300 0.004 0.000 0.981 5 V CB 0.352 32.178 31.823 0.005 0.000 0.990 5 V HN 0.562 nan 8.190 nan 0.000 0.474 6 N N 5.872 124.575 118.700 0.004 0.000 2.411 6 N HA 0.149 4.889 4.740 -0.000 0.000 0.265 6 N C -1.930 173.583 175.510 0.006 0.000 1.266 6 N CA -0.300 52.752 53.050 0.004 0.000 0.889 6 N CB 0.458 38.947 38.487 0.004 0.000 1.069 6 N HN 0.717 nan 8.380 nan 0.000 0.476 7 P HA 0.013 nan 4.420 nan 0.000 0.268 7 P C -0.157 177.149 177.300 0.010 0.000 1.208 7 P CA -0.189 62.916 63.100 0.009 0.000 0.777 7 P CB 0.697 32.402 31.700 0.008 0.000 0.875 8 V N -1.275 118.647 119.914 0.013 0.000 3.019 8 V HA 0.601 4.721 4.120 -0.000 0.000 0.317 8 V C -0.593 175.514 176.094 0.021 0.000 1.094 8 V CA -0.838 61.471 62.300 0.015 0.000 1.000 8 V CB 2.006 33.838 31.823 0.014 0.000 1.060 8 V HN 0.413 nan 8.190 nan 0.000 0.443 9 Q N 2.311 122.125 119.800 0.023 0.000 2.353 9 Q HA 0.704 5.044 4.340 -0.000 0.000 0.268 9 Q C -0.645 175.380 176.000 0.043 0.000 1.045 9 Q CA -0.278 55.544 55.803 0.032 0.000 0.811 9 Q CB 2.614 31.366 28.738 0.023 0.000 1.305 9 Q HN 1.006 nan 8.270 nan 0.000 0.447 10 I N -1.887 118.724 120.570 0.068 0.000 3.170 10 I HA 0.731 4.901 4.170 -0.000 0.000 0.312 10 I C -2.266 173.924 176.117 0.122 0.000 1.085 10 I CA -2.804 58.545 61.300 0.082 0.000 0.999 10 I CB 1.308 39.359 38.000 0.085 0.000 1.233 10 I HN 0.232 nan 8.210 nan 0.000 0.467 11 P HA 0.153 nan 4.420 nan 0.000 0.265 11 P C -0.733 176.748 177.300 0.301 0.000 1.187 11 P CA -0.030 63.172 63.100 0.170 0.000 0.766 11 P CB 0.378 32.169 31.700 0.152 0.000 0.820 12 K N 1.059 121.552 120.400 0.155 0.000 2.438 12 K HA 0.063 4.383 4.320 -0.000 0.000 0.206 12 K C 0.456 176.962 176.600 -0.156 0.000 1.081 12 K CA -0.086 56.173 56.287 -0.046 0.000 1.053 12 K CB 0.448 32.879 32.500 -0.115 0.000 0.908 12 K HN 0.294 nan 8.250 nan 0.000 0.556 13 D N 1.302 121.728 120.400 0.043 0.000 2.221 13 D HA -0.190 4.450 4.640 -0.000 0.000 0.204 13 D C 1.558 177.877 176.300 0.032 0.000 0.982 13 D CA 0.872 54.887 54.000 0.025 0.000 0.857 13 D CB -0.020 40.831 40.800 0.085 0.000 0.934 13 D HN 0.475 nan 8.370 nan 0.000 0.475 14 W N 0.919 122.214 121.300 -0.009 0.000 2.525 14 W HA 0.063 4.723 4.660 -0.000 0.000 0.259 14 W C 0.230 176.738 176.519 -0.018 0.000 1.253 14 W CA -0.135 57.207 57.345 -0.006 0.000 1.262 14 W CB -0.879 28.572 29.460 -0.014 0.000 1.122 14 W HN -0.114 nan 8.180 nan 0.000 0.607 15 I N 3.559 123.664 120.570 -0.776 0.000 2.294 15 I HA 0.035 4.205 4.170 -0.000 0.000 0.295 15 I C 1.214 177.091 176.117 -0.400 0.000 1.098 15 I CA 0.460 61.297 61.300 -0.772 0.000 1.277 15 I CB 0.815 38.260 38.000 -0.924 0.000 1.434 15 I HN -0.098 nan 8.210 nan 0.000 0.498 16 T N 1.636 116.021 114.554 -0.281 0.000 3.043 16 T HA 0.322 4.672 4.350 -0.000 0.000 0.272 16 T C 0.643 175.060 174.700 -0.473 0.000 0.990 16 T CA -0.362 61.532 62.100 -0.344 0.000 0.897 16 T CB 0.201 68.928 68.868 -0.235 0.000 1.111 16 T HN 0.289 nan 8.240 nan 0.000 0.529 17 M N 2.588 122.041 119.600 -0.245 0.000 2.249 17 M HA 0.225 4.705 4.480 -0.000 0.000 0.340 17 M C 0.020 176.240 176.300 -0.133 0.000 1.166 17 M CA 0.298 55.527 55.300 -0.118 0.000 1.115 17 M CB 0.213 32.812 32.600 -0.001 0.000 1.606 17 M HN 0.229 nan 8.290 nan 0.000 0.448 18 H N 0.335 119.276 119.070 -0.215 0.000 2.508 18 H HA 0.270 4.826 4.556 -0.000 0.000 0.344 18 H C 0.649 175.935 175.328 -0.070 0.000 1.192 18 H CA -0.393 55.566 56.048 -0.148 0.000 1.290 18 H CB 0.919 30.628 29.762 -0.088 0.000 1.571 18 H HN 0.557 nan 8.280 nan 0.000 0.555 19 R N 0.499 120.998 120.500 -0.001 0.000 2.083 19 R HA -0.198 4.141 4.340 -0.000 0.000 0.237 19 R C 2.134 178.446 176.300 0.021 0.000 1.137 19 R CA 2.019 58.112 56.100 -0.010 0.000 0.951 19 R CB -0.269 30.012 30.300 -0.032 0.000 0.851 19 R HN 0.536 nan 8.270 nan 0.000 0.434 20 S N -0.465 115.262 115.700 0.045 0.000 2.356 20 S HA -0.203 4.267 4.470 -0.000 0.000 0.223 20 S C 2.219 176.837 174.600 0.030 0.000 1.032 20 S CA 1.396 59.615 58.200 0.033 0.000 1.005 20 S CB -0.678 62.544 63.200 0.037 0.000 0.867 20 S HN 0.646 nan 8.310 nan 0.000 0.449 21 c N 1.583 120.213 118.600 0.050 0.000 2.432 21 c HA 0.075 4.645 4.570 -0.000 0.000 0.277 21 c C 2.857 176.965 174.090 0.030 0.000 1.249 21 c CA 1.474 57.828 56.329 0.042 0.000 1.725 21 c CB -1.499 41.059 42.510 0.080 0.000 2.028 21 c HN 0.746 nan 8.230 nan 0.000 0.477 22 R N 0.497 121.018 120.500 0.034 0.000 2.081 22 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 22 R C 1.975 178.281 176.300 0.011 0.000 1.131 22 R CA 2.082 58.196 56.100 0.023 0.000 0.960 22 R CB -0.369 29.935 30.300 0.006 0.000 0.856 22 R HN 0.573 nan 8.270 nan 0.000 0.436 23 N N -0.031 118.673 118.700 0.006 0.000 2.188 23 N HA -0.091 4.649 4.740 -0.000 0.000 0.184 23 N C 1.689 177.199 175.510 -0.001 0.000 1.018 23 N CA 1.473 54.524 53.050 0.002 0.000 0.858 23 N CB -0.233 38.254 38.487 0.000 0.000 0.989 23 N HN 0.120 nan 8.380 nan 0.000 0.426 24 S N 0.632 116.330 115.700 -0.004 0.000 2.383 24 S HA 0.025 4.495 4.470 -0.000 0.000 0.227 24 S C 1.912 176.497 174.600 -0.025 0.000 1.026 24 S CA 0.722 58.913 58.200 -0.014 0.000 0.981 24 S CB -0.016 63.172 63.200 -0.019 0.000 0.818 24 S HN 0.263 nan 8.310 nan 0.000 0.472 25 M N 1.155 120.741 119.600 -0.024 0.000 2.132 25 M HA -0.005 4.475 4.480 -0.000 0.000 0.263 25 M C 2.106 178.400 176.300 -0.011 0.000 1.065 25 M CA 1.338 56.617 55.300 -0.035 0.000 1.122 25 M CB -0.995 31.598 32.600 -0.013 0.000 1.365 25 M HN 0.255 nan 8.290 nan 0.000 0.411 26 R N -0.232 120.271 120.500 0.004 0.000 2.096 26 R HA -0.188 4.152 4.340 -0.000 0.000 0.235 26 R C 2.224 178.531 176.300 0.011 0.000 1.127 26 R CA 1.486 57.594 56.100 0.013 0.000 0.968 26 R CB -0.405 29.902 30.300 0.012 0.000 0.861 26 R HN 0.504 nan 8.270 nan 0.000 0.440 27 Q N 0.531 120.333 119.800 0.003 0.000 2.119 27 Q HA -0.234 4.106 4.340 -0.000 0.000 0.201 27 Q C 2.096 178.099 176.000 0.006 0.000 0.972 27 Q CA 1.470 57.276 55.803 0.005 0.000 0.847 27 Q CB 0.136 28.874 28.738 -0.000 0.000 0.903 27 Q HN 0.124 nan 8.270 nan 0.000 0.433 28 Q N 0.582 120.377 119.800 -0.008 0.000 2.124 28 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 28 Q C 1.733 177.745 176.000 0.021 0.000 0.977 28 Q CA 1.545 57.341 55.803 -0.011 0.000 0.850 28 Q CB -0.194 28.505 28.738 -0.065 0.000 0.901 28 Q HN 0.547 nan 8.270 nan 0.000 0.429 29 I N 0.093 120.678 120.570 0.026 0.000 2.208 29 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 29 I C 2.336 178.491 176.117 0.062 0.000 1.097 29 I CA 1.478 62.813 61.300 0.058 0.000 1.363 29 I CB -0.259 37.775 38.000 0.057 0.000 1.051 29 I HN 0.307 nan 8.210 nan 0.000 0.413 30 Q N 0.942 120.768 119.800 0.045 0.000 2.119 30 Q HA -0.229 4.111 4.340 -0.000 0.000 0.201 30 Q C 2.181 178.209 176.000 0.046 0.000 0.972 30 Q CA 1.779 57.608 55.803 0.043 0.000 0.847 30 Q CB -0.330 28.426 28.738 0.030 0.000 0.903 30 Q HN 0.476 nan 8.270 nan 0.000 0.433 31 M N -0.403 119.223 119.600 0.043 0.000 2.117 31 M HA -0.171 4.309 4.480 -0.000 0.000 0.262 31 M C 1.347 177.687 176.300 0.067 0.000 1.065 31 M CA 1.642 56.969 55.300 0.044 0.000 1.114 31 M CB -0.002 32.619 32.600 0.036 0.000 1.361 31 M HN 0.147 nan 8.290 nan 0.000 0.408 32 E N -0.221 120.038 120.200 0.098 0.000 2.077 32 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 32 E C 2.116 178.785 176.600 0.114 0.000 0.989 32 E CA 1.412 57.898 56.400 0.143 0.000 0.800 32 E CB -0.634 29.189 29.700 0.205 0.000 0.746 32 E HN 0.425 nan 8.360 nan 0.000 0.452 33 V N 1.146 121.116 119.914 0.093 0.000 2.343 33 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 33 V C 2.435 178.569 176.094 0.066 0.000 1.051 33 V CA 2.005 64.353 62.300 0.080 0.000 1.036 33 V CB -1.075 30.790 31.823 0.069 0.000 0.654 33 V HN 0.340 nan 8.190 nan 0.000 0.451 34 G N -0.429 108.402 108.800 0.051 0.000 2.440 34 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 34 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 34 G C 1.756 176.663 174.900 0.011 0.000 1.154 34 G CA 1.072 46.191 45.100 0.032 0.000 0.767 34 G HN 0.612 nan 8.290 nan 0.000 0.552 35 A N 1.269 124.096 122.820 0.012 0.000 1.930 35 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 35 A C 2.756 180.356 177.584 0.026 0.000 1.175 35 A CA 2.507 54.514 52.037 -0.050 0.000 0.627 35 A CB -0.774 18.236 19.000 0.017 0.000 0.815 35 A HN 0.770 nan 8.150 nan 0.000 0.443 36 S N 0.269 116.041 115.700 0.119 0.000 2.382 36 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 36 S C 1.880 176.571 174.600 0.152 0.000 1.027 36 S CA 1.545 59.850 58.200 0.176 0.000 0.991 36 S CB -0.783 62.493 63.200 0.126 0.000 0.823 36 S HN 0.467 nan 8.310 nan 0.000 0.469 37 L N 0.603 121.882 121.223 0.094 0.000 2.093 37 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 37 L C 3.102 180.017 176.870 0.075 0.000 1.085 37 L CA 1.481 56.375 54.840 0.091 0.000 0.755 37 L CB -0.676 41.424 42.059 0.068 0.000 0.904 37 L HN 0.372 nan 8.230 nan 0.000 0.435 38 Q N -0.141 119.659 119.800 0.001 0.000 2.119 38 Q HA -0.185 4.155 4.340 -0.000 0.000 0.201 38 Q C 2.044 177.984 176.000 -0.100 0.000 0.972 38 Q CA 1.749 57.518 55.803 -0.056 0.000 0.847 38 Q CB -0.366 28.262 28.738 -0.184 0.000 0.903 38 Q HN 0.509 nan 8.270 nan 0.000 0.433 39 Y N -0.484 119.780 120.300 -0.060 0.000 2.293 39 Y HA -0.133 4.417 4.550 -0.000 0.000 0.291 39 Y C 1.925 177.803 175.900 -0.036 0.000 1.137 39 Y CA 0.647 58.686 58.100 -0.102 0.000 1.202 39 Y CB 0.121 38.576 38.460 -0.008 0.000 0.990 39 Y HN 0.095 nan 8.280 nan 0.000 0.537 40 L N -0.788 120.571 121.223 0.227 0.000 2.083 40 L HA -0.273 4.067 4.340 -0.000 0.000 0.209 40 L C 2.674 179.653 176.870 0.181 0.000 1.083 40 L CA 1.097 56.095 54.840 0.263 0.000 0.752 40 L CB -0.668 41.552 42.059 0.268 0.000 0.899 40 L HN 0.248 nan 8.230 nan 0.000 0.433 41 A N -0.522 122.393 122.820 0.157 0.000 1.969 41 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 41 A C 2.272 179.966 177.584 0.183 0.000 1.169 41 A CA 1.440 53.602 52.037 0.210 0.000 0.635 41 A CB -0.356 18.808 19.000 0.275 0.000 0.810 41 A HN 0.342 nan 8.150 nan 0.000 0.445 42 M N -0.775 118.762 119.600 -0.105 0.000 2.132 42 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 42 M C 2.355 178.629 176.300 -0.043 0.000 1.065 42 M CA 1.367 56.390 55.300 -0.462 0.000 1.122 42 M CB -0.609 31.347 32.600 -1.074 0.000 1.365 42 M HN 0.504 nan 8.290 nan 0.000 0.411 43 G N 0.183 108.846 108.800 -0.229 0.000 2.440 43 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 43 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 43 G C 1.626 176.247 174.900 -0.466 0.000 1.154 43 G CA 1.064 45.663 45.100 -0.836 0.000 0.767 43 G HN 0.532 nan 8.290 nan 0.000 0.552 44 A N 0.436 123.210 122.820 -0.078 0.000 1.902 44 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 44 A C 2.083 179.749 177.584 0.137 0.000 1.181 44 A CA 2.130 54.281 52.037 0.191 0.000 0.623 44 A CB -0.810 18.330 19.000 0.232 0.000 0.818 44 A HN 0.578 nan 8.150 nan 0.000 0.443 45 H N -1.437 117.654 119.070 0.035 0.000 2.321 45 H HA -0.110 4.446 4.556 -0.000 0.000 0.300 45 H C 1.450 176.659 175.328 -0.199 0.000 1.087 45 H CA 2.175 58.177 56.048 -0.077 0.000 1.319 45 H CB -0.374 29.347 29.762 -0.067 0.000 1.379 45 H HN 0.457 nan 8.280 nan 0.000 0.501 46 F N -0.318 119.683 119.950 0.084 0.000 2.699 46 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 46 F C 2.352 178.176 175.800 0.040 0.000 1.154 46 F CA 0.662 58.690 58.000 0.047 0.000 1.457 46 F CB 0.152 39.265 39.000 0.188 0.000 1.106 46 F HN 0.131 nan 8.300 nan 0.000 0.585 47 S N -0.910 114.886 115.700 0.159 0.000 2.496 47 S HA 0.006 4.476 4.470 -0.000 0.000 0.224 47 S C 0.790 175.445 174.600 0.092 0.000 0.996 47 S CA 0.003 58.308 58.200 0.175 0.000 0.927 47 S CB -0.140 63.218 63.200 0.265 0.000 0.774 47 S HN 0.182 nan 8.310 nan 0.000 0.524 48 K N 2.384 122.784 120.400 -0.000 0.000 2.485 48 K HA -0.022 4.298 4.320 -0.000 0.000 0.277 48 K C 0.748 177.348 176.600 0.000 0.000 0.990 48 K CA 0.287 56.559 56.287 -0.026 0.000 0.994 48 K CB 0.375 32.804 32.500 -0.119 0.000 0.906 48 K HN 0.195 nan 8.250 nan 0.000 0.488 49 D N 1.774 122.184 120.400 0.017 0.000 2.182 49 D HA -0.165 4.475 4.640 -0.000 0.000 0.201 49 D C 1.387 177.702 176.300 0.026 0.000 0.986 49 D CA 1.448 55.467 54.000 0.032 0.000 0.847 49 D CB -0.442 40.377 40.800 0.031 0.000 0.942 49 D HN 0.338 nan 8.370 nan 0.000 0.467 50 V N -2.175 117.740 119.914 0.001 0.000 3.461 50 V HA 0.088 4.208 4.120 -0.000 0.000 0.267 50 V C 1.869 177.960 176.094 -0.004 0.000 1.186 50 V CA 0.365 62.666 62.300 0.002 0.000 1.154 50 V CB -0.090 31.729 31.823 -0.008 0.000 0.802 50 V HN 0.145 nan 8.190 nan 0.000 0.474 51 V N -0.171 119.725 119.914 -0.030 0.000 2.743 51 V HA 0.264 4.383 4.120 -0.000 0.000 0.237 51 V C 1.276 177.428 176.094 0.097 0.000 1.113 51 V CA 0.896 63.184 62.300 -0.020 0.000 1.141 51 V CB -0.806 30.874 31.823 -0.237 0.000 0.873 51 V HN 0.712 nan 8.190 nan 0.000 0.486 52 N N 1.520 120.279 118.700 0.098 0.000 2.696 52 N HA -0.189 4.551 4.740 -0.000 0.000 0.256 52 N C -0.303 175.330 175.510 0.205 0.000 1.031 52 N CA 0.278 53.415 53.050 0.146 0.000 0.730 52 N CB -0.445 38.122 38.487 0.133 0.000 0.894 52 N HN 0.257 nan 8.380 nan 0.000 0.544 53 R N 1.052 121.715 120.500 0.272 0.000 2.587 53 R HA 0.266 4.605 4.340 -0.000 0.000 0.283 53 R C -1.727 174.724 176.300 0.251 0.000 1.472 53 R CA -1.509 54.775 56.100 0.307 0.000 1.578 53 R CB 0.912 31.492 30.300 0.467 0.000 1.130 53 R HN 0.308 nan 8.270 nan 0.000 0.602 54 P HA -0.140 nan 4.420 nan 0.000 0.219 54 P C 1.241 178.553 177.300 0.020 0.000 1.146 54 P CA 1.154 64.313 63.100 0.098 0.000 0.808 54 P CB 0.413 32.149 31.700 0.059 0.000 0.779 55 G N -0.561 108.204 108.800 -0.059 0.000 2.404 55 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.215 55 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.215 55 G C 1.368 176.070 174.900 -0.330 0.000 1.174 55 G CA 0.278 45.243 45.100 -0.225 0.000 0.780 55 G HN 0.151 nan 8.290 nan 0.000 0.537 56 F N 1.719 121.500 119.950 -0.281 0.000 2.186 56 F HA 0.067 4.594 4.527 -0.000 0.000 0.299 56 F C 3.064 178.643 175.800 -0.368 0.000 1.090 56 F CA 0.925 58.608 58.000 -0.527 0.000 1.307 56 F CB -0.153 38.337 39.000 -0.851 0.000 1.019 56 F HN 0.235 nan 8.300 nan 0.000 0.489 57 A N -0.407 122.479 122.820 0.110 0.000 1.883 57 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 57 A C 2.168 179.750 177.584 -0.004 0.000 1.186 57 A CA 1.984 54.077 52.037 0.094 0.000 0.624 57 A CB -0.998 18.126 19.000 0.207 0.000 0.822 57 A HN 0.465 nan 8.150 nan 0.000 0.444 58 Q N -0.947 118.876 119.800 0.039 0.000 2.084 58 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 58 Q C 2.024 177.969 176.000 -0.091 0.000 0.978 58 Q CA 1.613 57.452 55.803 0.060 0.000 0.844 58 Q CB -0.238 28.493 28.738 -0.012 0.000 0.898 58 Q HN 0.555 nan 8.270 nan 0.000 0.426 59 L N 0.112 121.150 121.223 -0.308 0.000 2.012 59 L HA -0.171 4.168 4.340 -0.000 0.000 0.210 59 L C 1.805 178.405 176.870 -0.449 0.000 1.073 59 L CA 1.828 56.375 54.840 -0.488 0.000 0.748 59 L CB -0.525 41.033 42.059 -0.834 0.000 0.891 59 L HN 0.209 nan 8.230 nan 0.000 0.431 60 F N -1.562 118.276 119.950 -0.186 0.000 2.293 60 F HA -0.004 4.523 4.527 -0.000 0.000 0.297 60 F C 2.129 177.829 175.800 -0.167 0.000 1.089 60 F CA 0.760 58.623 58.000 -0.228 0.000 1.377 60 F CB -0.991 37.913 39.000 -0.159 0.000 1.051 60 F HN 0.005 nan 8.300 nan 0.000 0.511 61 F N 0.609 120.624 119.950 0.108 0.000 2.186 61 F HA -0.191 4.335 4.527 -0.000 0.000 0.299 61 F C 2.131 177.916 175.800 -0.026 0.000 1.090 61 F CA 0.728 58.764 58.000 0.061 0.000 1.307 61 F CB -0.269 38.762 39.000 0.052 0.000 1.019 61 F HN -0.106 nan 8.300 nan 0.000 0.489 62 D N 0.398 120.855 120.400 0.095 0.000 2.117 62 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 62 D C 2.279 178.510 176.300 -0.115 0.000 0.987 62 D CA 1.355 55.339 54.000 -0.028 0.000 0.829 62 D CB -0.556 40.190 40.800 -0.091 0.000 0.961 62 D HN 0.230 nan 8.370 nan 0.000 0.460 63 A N 0.950 123.629 122.820 -0.234 0.000 1.933 63 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 63 A C 2.301 179.698 177.584 -0.312 0.000 1.175 63 A CA 2.114 53.864 52.037 -0.479 0.000 0.628 63 A CB -0.661 17.669 19.000 -1.118 0.000 0.814 63 A HN 0.232 nan 8.150 nan 0.000 0.444 64 A N -0.551 122.228 122.820 -0.069 0.000 1.877 64 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 64 A C 2.443 180.064 177.584 0.061 0.000 1.186 64 A CA 2.092 54.212 52.037 0.138 0.000 0.620 64 A CB -0.882 18.269 19.000 0.251 0.000 0.822 64 A HN 0.446 nan 8.150 nan 0.000 0.443 65 S N -0.735 114.981 115.700 0.027 0.000 2.383 65 S HA -0.131 4.339 4.470 -0.000 0.000 0.227 65 S C 1.946 176.507 174.600 -0.066 0.000 1.026 65 S CA 1.500 59.699 58.200 -0.002 0.000 0.981 65 S CB -0.210 62.989 63.200 -0.002 0.000 0.818 65 S HN 0.693 nan 8.310 nan 0.000 0.472 66 E N 1.496 121.614 120.200 -0.137 0.000 2.072 66 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 66 E C 1.927 178.241 176.600 -0.476 0.000 0.985 66 E CA 1.076 57.315 56.400 -0.269 0.000 0.801 66 E CB -0.087 29.441 29.700 -0.287 0.000 0.750 66 E HN 0.248 nan 8.360 nan 0.000 0.452 67 E N 0.180 120.198 120.200 -0.304 0.000 2.106 67 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 67 E C 2.111 178.687 176.600 -0.040 0.000 0.984 67 E CA 0.864 57.145 56.400 -0.199 0.000 0.806 67 E CB -0.297 29.452 29.700 0.082 0.000 0.750 67 E HN 0.287 nan 8.360 nan 0.000 0.458 68 R N 0.994 121.490 120.500 -0.007 0.000 2.081 68 R HA -0.132 4.207 4.340 -0.000 0.000 0.235 68 R C 1.898 178.233 176.300 0.060 0.000 1.131 68 R CA 1.212 57.339 56.100 0.046 0.000 0.960 68 R CB 0.124 30.451 30.300 0.044 0.000 0.856 68 R HN -0.018 nan 8.270 nan 0.000 0.436 69 E N 0.064 120.271 120.200 0.013 0.000 2.110 69 E HA -0.190 4.159 4.350 -0.000 0.000 0.193 69 E C 1.885 178.600 176.600 0.193 0.000 0.988 69 E CA 1.362 57.803 56.400 0.069 0.000 0.804 69 E CB -0.354 29.362 29.700 0.027 0.000 0.745 69 E HN 0.675 nan 8.360 nan 0.000 0.458 70 H N 0.333 119.463 119.070 0.100 0.000 2.353 70 H HA -0.047 4.509 4.556 -0.000 0.000 0.300 70 H C 2.111 177.612 175.328 0.289 0.000 1.090 70 H CA 0.813 56.975 56.048 0.189 0.000 1.327 70 H CB 0.118 29.995 29.762 0.192 0.000 1.383 70 H HN 0.182 nan 8.280 nan 0.000 0.508 71 A N 1.152 124.164 122.820 0.320 0.000 1.902 71 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 71 A C 2.381 180.092 177.584 0.211 0.000 1.181 71 A CA 1.637 53.811 52.037 0.228 0.000 0.623 71 A CB -0.630 18.463 19.000 0.156 0.000 0.818 71 A HN 0.295 nan 8.150 nan 0.000 0.443 72 M N -0.773 118.943 119.600 0.194 0.000 2.159 72 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 72 M C 2.095 178.527 176.300 0.220 0.000 1.063 72 M CA 1.721 57.123 55.300 0.171 0.000 1.110 72 M CB -0.323 32.358 32.600 0.135 0.000 1.374 72 M HN 0.327 nan 8.290 nan 0.000 0.411 73 K N 0.427 121.008 120.400 0.303 0.000 2.097 73 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 73 K C 1.855 178.716 176.600 0.435 0.000 1.049 73 K CA 1.117 57.643 56.287 0.399 0.000 0.933 73 K CB -0.236 32.577 32.500 0.520 0.000 0.717 73 K HN 0.332 nan 8.250 nan 0.000 0.442 74 L N 0.663 122.107 121.223 0.370 0.000 2.056 74 L HA -0.152 4.187 4.340 -0.000 0.000 0.207 74 L C 2.313 179.314 176.870 0.218 0.000 1.078 74 L CA 1.015 55.992 54.840 0.228 0.000 0.749 74 L CB -0.376 41.725 42.059 0.069 0.000 0.901 74 L HN 0.154 nan 8.230 nan 0.000 0.433 75 I N -0.462 120.218 120.570 0.184 0.000 2.226 75 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 75 I C 2.592 178.795 176.117 0.144 0.000 1.100 75 I CA 1.087 62.472 61.300 0.141 0.000 1.374 75 I CB -0.294 37.775 38.000 0.115 0.000 1.057 75 I HN 0.264 nan 8.210 nan 0.000 0.413 76 E N 0.107 120.404 120.200 0.162 0.000 2.110 76 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 76 E C 1.997 178.656 176.600 0.098 0.000 0.988 76 E CA 1.395 57.869 56.400 0.123 0.000 0.804 76 E CB -0.398 29.382 29.700 0.134 0.000 0.745 76 E HN 0.566 nan 8.360 nan 0.000 0.458 77 Y N 1.408 121.751 120.300 0.072 0.000 2.145 77 Y HA -0.176 4.374 4.550 -0.000 0.000 0.286 77 Y C 2.288 178.214 175.900 0.043 0.000 1.145 77 Y CA 1.373 59.486 58.100 0.023 0.000 1.148 77 Y CB -0.250 38.227 38.460 0.029 0.000 0.981 77 Y HN -0.070 nan 8.280 nan 0.000 0.507 78 L N -0.499 120.853 121.223 0.215 0.000 2.042 78 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 78 L C 2.397 179.283 176.870 0.027 0.000 1.076 78 L CA 1.360 56.278 54.840 0.129 0.000 0.749 78 L CB -0.734 41.396 42.059 0.119 0.000 0.893 78 L HN 0.315 nan 8.230 nan 0.000 0.432 79 L N -0.877 120.365 121.223 0.032 0.000 2.046 79 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 79 L C 2.680 179.564 176.870 0.023 0.000 1.077 79 L CA 1.332 56.190 54.840 0.030 0.000 0.747 79 L CB -0.399 41.684 42.059 0.040 0.000 0.896 79 L HN 0.360 nan 8.230 nan 0.000 0.432 80 M N -0.664 118.907 119.600 -0.049 0.000 2.213 80 M HA -0.170 4.310 4.480 -0.000 0.000 0.263 80 M C 1.936 178.244 176.300 0.012 0.000 1.062 80 M CA 1.574 56.834 55.300 -0.067 0.000 1.105 80 M CB -0.038 32.429 32.600 -0.221 0.000 1.385 80 M HN 0.090 nan 8.290 nan 0.000 0.417 81 R N 0.391 120.842 120.500 -0.081 0.000 2.313 81 R HA 0.140 4.480 4.340 -0.000 0.000 0.199 81 R C 1.215 177.458 176.300 -0.096 0.000 0.958 81 R CA 0.898 56.980 56.100 -0.030 0.000 1.047 81 R CB -0.476 29.785 30.300 -0.066 0.000 0.955 81 R HN 0.732 nan 8.270 nan 0.000 0.481 82 G N 0.842 109.631 108.800 -0.019 0.000 2.159 82 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.227 82 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.227 82 G C 0.053 174.854 174.900 -0.166 0.000 0.986 82 G CA -0.141 44.839 45.100 -0.199 0.000 0.651 82 G HN 0.231 nan 8.290 nan 0.000 0.523 83 E N -0.439 119.710 120.200 -0.086 0.000 2.561 83 E HA 0.652 5.002 4.350 -0.000 0.000 0.254 83 E C 1.664 178.252 176.600 -0.019 0.000 1.213 83 E CA -0.525 55.837 56.400 -0.062 0.000 0.995 83 E CB 0.181 29.861 29.700 -0.033 0.000 1.233 83 E HN 0.625 nan 8.360 nan 0.000 0.556 84 L N 0.167 121.381 121.223 -0.014 0.000 3.717 84 L HA -0.243 4.096 4.340 -0.000 0.000 0.411 84 L C 1.156 178.028 176.870 0.003 0.000 1.233 84 L CA 0.694 55.535 54.840 0.002 0.000 0.917 84 L CB -2.240 39.832 42.059 0.021 0.000 1.902 84 L HN 0.640 nan 8.230 nan 0.000 0.894 85 T N -3.674 110.874 114.554 -0.009 0.000 3.088 85 T HA 0.088 4.438 4.350 -0.000 0.000 0.259 85 T C 0.799 175.497 174.700 -0.004 0.000 1.122 85 T CA 0.760 62.858 62.100 -0.003 0.000 1.095 85 T CB 0.092 68.953 68.868 -0.011 0.000 0.930 85 T HN 0.709 nan 8.240 nan 0.000 0.508 86 N N -0.624 118.071 118.700 -0.008 0.000 3.106 86 N HA 0.162 4.901 4.740 -0.000 0.000 0.253 86 N C -1.727 173.780 175.510 -0.005 0.000 1.506 86 N CA -0.417 52.630 53.050 -0.006 0.000 0.876 86 N CB 0.640 39.120 38.487 -0.012 0.000 1.452 86 N HN -0.072 nan 8.380 nan 0.000 0.542 87 D N -0.634 119.764 120.400 -0.003 0.000 2.800 87 D HA -0.098 4.542 4.640 -0.000 0.000 0.232 87 D C 0.861 177.165 176.300 0.007 0.000 1.137 87 D CA 0.515 54.514 54.000 -0.001 0.000 0.718 87 D CB -1.393 39.403 40.800 -0.006 0.000 1.084 87 D HN 0.369 nan 8.370 nan 0.000 0.432 88 V N -0.464 119.456 119.914 0.010 0.000 2.575 88 V HA -0.118 4.001 4.120 -0.000 0.000 0.242 88 V C 2.323 178.429 176.094 0.019 0.000 1.045 88 V CA 1.573 63.883 62.300 0.017 0.000 1.065 88 V CB -0.044 31.791 31.823 0.019 0.000 0.717 88 V HN 0.227 nan 8.190 nan 0.000 0.467 89 S N 1.425 117.134 115.700 0.015 0.000 2.383 89 S HA -0.180 4.290 4.470 -0.000 0.000 0.229 89 S C 2.032 176.641 174.600 0.016 0.000 1.030 89 S CA 1.776 59.986 58.200 0.016 0.000 1.002 89 S CB -0.332 62.876 63.200 0.013 0.000 0.829 89 S HN 0.783 nan 8.310 nan 0.000 0.467 90 S N 1.009 116.717 115.700 0.014 0.000 2.603 90 S HA 0.234 4.704 4.470 -0.000 0.000 0.220 90 S C 1.494 176.104 174.600 0.016 0.000 0.967 90 S CA -0.015 58.193 58.200 0.013 0.000 0.920 90 S CB -0.414 62.792 63.200 0.008 0.000 0.773 90 S HN 0.363 nan 8.310 nan 0.000 0.529 91 L N -0.011 121.224 121.223 0.021 0.000 2.083 91 L HA 0.183 4.523 4.340 -0.000 0.000 0.209 91 L C 0.463 177.350 176.870 0.029 0.000 1.083 91 L CA 1.125 55.980 54.840 0.026 0.000 0.752 91 L CB -0.093 41.986 42.059 0.032 0.000 0.899 91 L HN 0.371 nan 8.230 nan 0.000 0.433 92 L N -1.504 119.737 121.223 0.030 0.000 2.393 92 L HA 0.469 4.808 4.340 -0.000 0.000 0.260 92 L C -0.979 175.908 176.870 0.029 0.000 1.002 92 L CA -0.719 54.141 54.840 0.033 0.000 0.818 92 L CB 2.004 44.087 42.059 0.040 0.000 1.369 92 L HN -0.202 nan 8.230 nan 0.000 0.412 93 Q N 1.176 120.993 119.800 0.029 0.000 2.271 93 Q HA 0.476 4.816 4.340 -0.000 0.000 0.268 93 Q C -1.774 174.244 176.000 0.030 0.000 1.021 93 Q CA -0.395 55.424 55.803 0.026 0.000 0.802 93 Q CB 2.416 31.167 28.738 0.021 0.000 1.282 93 Q HN 0.355 nan 8.270 nan 0.000 0.431 94 V N 5.249 125.182 119.914 0.031 0.000 2.432 94 V HA 0.635 4.755 4.120 -0.000 0.000 0.275 94 V C -0.104 176.008 176.094 0.031 0.000 1.043 94 V CA -0.209 62.112 62.300 0.035 0.000 0.925 94 V CB 1.143 32.988 31.823 0.038 0.000 0.985 94 V HN 0.710 nan 8.190 nan 0.000 0.466 95 R N 4.031 124.550 120.500 0.032 0.000 2.808 95 R HA 0.553 4.893 4.340 -0.000 0.000 0.272 95 R C -2.828 173.491 176.300 0.031 0.000 0.995 95 R CA -1.875 54.241 56.100 0.027 0.000 0.917 95 R CB 1.651 31.963 30.300 0.021 0.000 1.217 95 R HN 0.424 nan 8.270 nan 0.000 0.471 96 P HA 0.061 nan 4.420 nan 0.000 0.266 96 P C -2.269 175.049 177.300 0.030 0.000 1.195 96 P CA -0.744 62.375 63.100 0.032 0.000 0.768 96 P CB 0.053 31.766 31.700 0.022 0.000 0.838 97 P HA 0.054 nan 4.420 nan 0.000 0.274 97 P C 0.444 177.759 177.300 0.025 0.000 1.237 97 P CA -0.083 63.043 63.100 0.044 0.000 0.793 97 P CB 0.646 32.390 31.700 0.073 0.000 0.977 98 T N -0.161 114.407 114.554 0.022 0.000 2.821 98 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 98 T C 1.093 175.761 174.700 -0.054 0.000 1.046 98 T CA 1.221 63.315 62.100 -0.010 0.000 1.139 98 T CB -0.143 68.723 68.868 -0.003 0.000 0.871 98 T HN 0.403 nan 8.240 nan 0.000 0.454 99 R N 0.703 121.183 120.500 -0.032 0.000 2.637 99 R HA 0.413 4.753 4.340 -0.000 0.000 0.291 99 R C 0.317 176.463 176.300 -0.256 0.000 0.963 99 R CA -0.112 55.863 56.100 -0.207 0.000 0.901 99 R CB 1.177 31.343 30.300 -0.224 0.000 1.160 99 R HN 0.154 nan 8.270 nan 0.000 0.457 100 S N 0.057 115.462 115.700 -0.492 0.000 2.787 100 S HA 0.182 4.652 4.470 -0.000 0.000 0.255 100 S C -0.140 174.131 174.600 -0.548 0.000 1.051 100 S CA -0.368 57.638 58.200 -0.324 0.000 1.124 100 S CB 0.756 63.891 63.200 -0.109 0.000 1.104 100 S HN 0.343 nan 8.310 nan 0.000 0.623 101 S N 0.278 115.297 115.700 -1.134 0.000 2.546 101 S HA 0.738 5.208 4.470 -0.000 0.000 0.274 101 S C -2.195 171.560 174.600 -1.409 0.000 1.121 101 S CA -0.552 57.061 58.200 -0.979 0.000 0.887 101 S CB 1.128 64.066 63.200 -0.438 0.000 1.094 101 S HN 0.476 nan 8.310 nan 0.000 0.474 102 W N 2.784 123.605 121.300 -0.797 0.000 3.032 102 W HA 0.374 5.034 4.660 -0.000 0.000 0.335 102 W C 0.653 177.012 176.519 -0.267 0.000 1.154 102 W CA -0.804 56.285 57.345 -0.425 0.000 1.204 102 W CB 2.023 31.291 29.460 -0.320 0.000 1.416 102 W HN 0.743 nan 8.180 nan 0.000 0.521 103 K N 1.019 121.447 120.400 0.046 0.000 2.097 103 K HA 0.059 4.378 4.320 -0.000 0.000 0.206 103 K C 1.086 177.767 176.600 0.136 0.000 1.049 103 K CA 1.271 57.595 56.287 0.063 0.000 0.933 103 K CB 0.242 32.764 32.500 0.035 0.000 0.717 103 K HN 0.518 nan 8.250 nan 0.000 0.442 104 G N -1.913 107.001 108.800 0.191 0.000 2.554 104 G HA2 0.316 4.276 3.960 -0.000 0.000 0.306 104 G HA3 0.316 4.276 3.960 -0.000 0.000 0.306 104 G C 0.425 175.433 174.900 0.181 0.000 1.320 104 G CA -0.303 44.917 45.100 0.201 0.000 0.800 104 G HN 0.022 nan 8.290 nan 0.000 0.481 105 G N -0.715 108.002 108.800 -0.139 0.000 2.440 105 G HA2 -0.040 3.919 3.960 -0.000 0.000 0.218 105 G HA3 -0.040 3.919 3.960 -0.000 0.000 0.218 105 G C 1.695 176.481 174.900 -0.190 0.000 1.154 105 G CA 2.001 46.685 45.100 -0.693 0.000 0.767 105 G HN 0.725 nan 8.290 nan 0.000 0.552 106 V N 0.675 120.548 119.914 -0.068 0.000 2.295 106 V HA -0.195 3.924 4.120 -0.000 0.000 0.246 106 V C 2.702 178.841 176.094 0.075 0.000 1.049 106 V CA 2.204 64.507 62.300 0.004 0.000 1.024 106 V CB -0.487 31.334 31.823 -0.003 0.000 0.648 106 V HN 0.457 nan 8.190 nan 0.000 0.447 107 E N 0.011 120.279 120.200 0.113 0.000 2.118 107 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 107 E C 2.317 179.070 176.600 0.254 0.000 0.992 107 E CA 1.382 57.895 56.400 0.190 0.000 0.804 107 E CB -0.271 29.566 29.700 0.228 0.000 0.741 107 E HN 0.613 nan 8.360 nan 0.000 0.458 108 A N 1.087 124.005 122.820 0.163 0.000 1.898 108 A HA -0.124 4.195 4.320 -0.000 0.000 0.216 108 A C 2.195 179.789 177.584 0.017 0.000 1.181 108 A CA 0.869 52.810 52.037 -0.160 0.000 0.620 108 A CB -0.545 18.317 19.000 -0.230 0.000 0.819 108 A HN 0.118 nan 8.150 nan 0.000 0.442 109 L N -0.649 120.690 121.223 0.193 0.000 2.083 109 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 109 L C 2.576 179.551 176.870 0.176 0.000 1.083 109 L CA 1.571 56.565 54.840 0.255 0.000 0.752 109 L CB -0.535 41.664 42.059 0.233 0.000 0.899 109 L HN 0.470 nan 8.230 nan 0.000 0.433 110 E N -1.128 119.163 120.200 0.151 0.000 2.106 110 E HA -0.248 4.102 4.350 -0.000 0.000 0.192 110 E C 1.986 178.697 176.600 0.185 0.000 0.984 110 E CA 0.983 57.467 56.400 0.141 0.000 0.806 110 E CB -0.153 29.615 29.700 0.114 0.000 0.750 110 E HN 0.593 nan 8.360 nan 0.000 0.458 111 H N 0.143 119.260 119.070 0.078 0.000 2.357 111 H HA -0.041 4.514 4.556 -0.000 0.000 0.301 111 H C 2.125 177.464 175.328 0.019 0.000 1.082 111 H CA 0.961 57.052 56.048 0.072 0.000 1.342 111 H CB 0.177 30.038 29.762 0.166 0.000 1.389 111 H HN 0.166 nan 8.280 nan 0.000 0.511 112 A N 1.205 124.026 122.820 0.001 0.000 1.908 112 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 112 A C 2.364 180.008 177.584 0.100 0.000 1.181 112 A CA 1.462 53.504 52.037 0.007 0.000 0.627 112 A CB -0.796 18.365 19.000 0.269 0.000 0.818 112 A HN 0.476 nan 8.150 nan 0.000 0.445 113 L N -0.059 121.241 121.223 0.127 0.000 2.042 113 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 113 L C 2.587 179.512 176.870 0.091 0.000 1.076 113 L CA 2.678 57.584 54.840 0.111 0.000 0.749 113 L CB -0.827 41.295 42.059 0.106 0.000 0.893 113 L HN 0.362 nan 8.230 nan 0.000 0.432 114 S N -1.171 114.593 115.700 0.106 0.000 2.383 114 S HA -0.200 4.270 4.470 -0.000 0.000 0.227 114 S C 2.008 176.655 174.600 0.078 0.000 1.026 114 S CA 1.545 59.804 58.200 0.099 0.000 0.981 114 S CB -0.232 63.047 63.200 0.132 0.000 0.818 114 S HN 0.528 nan 8.310 nan 0.000 0.472 115 M N 0.816 120.450 119.600 0.057 0.000 2.117 115 M HA -0.051 4.429 4.480 -0.000 0.000 0.262 115 M C 2.284 178.591 176.300 0.013 0.000 1.065 115 M CA 1.349 56.642 55.300 -0.010 0.000 1.114 115 M CB -0.374 32.115 32.600 -0.187 0.000 1.361 115 M HN 0.217 nan 8.290 nan 0.000 0.408 116 E N -0.078 120.149 120.200 0.045 0.000 2.077 116 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 116 E C 2.155 178.765 176.600 0.016 0.000 0.989 116 E CA 1.338 57.771 56.400 0.056 0.000 0.800 116 E CB -0.574 29.175 29.700 0.082 0.000 0.746 116 E HN 0.392 nan 8.360 nan 0.000 0.452 117 S N 0.899 116.613 115.700 0.023 0.000 2.370 117 S HA -0.167 4.302 4.470 -0.000 0.000 0.226 117 S C 1.458 176.061 174.600 0.006 0.000 1.033 117 S CA 1.471 59.679 58.200 0.012 0.000 1.011 117 S CB -0.080 63.142 63.200 0.036 0.000 0.852 117 S HN 0.099 nan 8.310 nan 0.000 0.457 118 D N 0.608 121.018 120.400 0.017 0.000 2.117 118 D HA -0.042 4.598 4.640 -0.000 0.000 0.198 118 D C 2.076 178.379 176.300 0.006 0.000 0.982 118 D CA 0.992 55.000 54.000 0.014 0.000 0.828 118 D CB -0.541 40.271 40.800 0.020 0.000 0.967 118 D HN 0.305 nan 8.370 nan 0.000 0.464 119 V N 0.947 120.867 119.914 0.009 0.000 2.427 119 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 119 V C 2.449 178.532 176.094 -0.018 0.000 1.051 119 V CA 1.794 64.102 62.300 0.014 0.000 1.048 119 V CB -0.694 31.159 31.823 0.050 0.000 0.666 119 V HN 0.225 nan 8.190 nan 0.000 0.456 120 T N -0.440 114.080 114.554 -0.057 0.000 2.708 120 T HA -0.258 4.092 4.350 -0.000 0.000 0.266 120 T C 1.957 176.617 174.700 -0.068 0.000 1.037 120 T CA 1.894 63.919 62.100 -0.125 0.000 1.146 120 T CB -0.198 68.531 68.868 -0.232 0.000 0.865 120 T HN 0.451 nan 8.240 nan 0.000 0.435 121 K N 0.707 121.088 120.400 -0.031 0.000 2.057 121 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 121 K C 2.675 179.269 176.600 -0.010 0.000 1.049 121 K CA 1.437 57.719 56.287 -0.007 0.000 0.931 121 K CB -0.285 32.218 32.500 0.005 0.000 0.714 121 K HN 0.218 nan 8.250 nan 0.000 0.440 122 S N 0.523 116.216 115.700 -0.013 0.000 2.368 122 S HA -0.091 4.379 4.470 -0.000 0.000 0.224 122 S C 1.901 176.482 174.600 -0.031 0.000 1.029 122 S CA 1.111 59.301 58.200 -0.015 0.000 0.988 122 S CB -0.236 62.959 63.200 -0.008 0.000 0.838 122 S HN 0.353 nan 8.310 nan 0.000 0.462 123 I N 1.006 121.551 120.570 -0.041 0.000 2.226 123 I HA -0.155 4.014 4.170 -0.000 0.000 0.245 123 I C 2.784 178.870 176.117 -0.052 0.000 1.100 123 I CA 1.171 62.431 61.300 -0.066 0.000 1.374 123 I CB -0.282 37.681 38.000 -0.062 0.000 1.057 123 I HN 0.244 nan 8.210 nan 0.000 0.413 124 R N 0.533 121.017 120.500 -0.027 0.000 2.120 124 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 124 R C 2.001 178.294 176.300 -0.012 0.000 1.123 124 R CA 1.238 57.334 56.100 -0.006 0.000 0.975 124 R CB -0.353 29.959 30.300 0.020 0.000 0.866 124 R HN 0.406 nan 8.270 nan 0.000 0.446 125 N N 0.072 118.762 118.700 -0.016 0.000 2.270 125 N HA -0.088 4.652 4.740 -0.000 0.000 0.181 125 N C 1.758 177.253 175.510 -0.025 0.000 1.016 125 N CA 0.877 53.918 53.050 -0.015 0.000 0.870 125 N CB 0.009 38.490 38.487 -0.011 0.000 0.979 125 N HN 0.025 nan 8.380 nan 0.000 0.431 126 V N 1.609 121.498 119.914 -0.042 0.000 2.358 126 V HA -0.136 3.984 4.120 -0.000 0.000 0.246 126 V C 2.287 178.349 176.094 -0.054 0.000 1.047 126 V CA 1.022 63.288 62.300 -0.055 0.000 1.035 126 V CB -0.330 31.436 31.823 -0.094 0.000 0.658 126 V HN 0.190 nan 8.190 nan 0.000 0.452 127 I N -0.247 120.290 120.570 -0.055 0.000 2.163 127 I HA -0.291 3.878 4.170 -0.000 0.000 0.243 127 I C 2.594 178.692 176.117 -0.031 0.000 1.085 127 I CA 1.749 63.022 61.300 -0.045 0.000 1.347 127 I CB -0.397 37.584 38.000 -0.031 0.000 1.044 127 I HN 0.285 nan 8.210 nan 0.000 0.408 128 K N 0.760 121.147 120.400 -0.022 0.000 2.032 128 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 128 K C 2.267 178.855 176.600 -0.020 0.000 1.048 128 K CA 1.626 57.902 56.287 -0.017 0.000 0.927 128 K CB -0.347 32.148 32.500 -0.010 0.000 0.712 128 K HN 0.326 nan 8.250 nan 0.000 0.441 129 A N 1.059 123.868 122.820 -0.017 0.000 1.902 129 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 129 A C 2.395 179.974 177.584 -0.008 0.000 1.181 129 A CA 1.568 53.599 52.037 -0.010 0.000 0.623 129 A CB -0.906 18.090 19.000 -0.006 0.000 0.818 129 A HN 0.435 nan 8.150 nan 0.000 0.443 130 c N -1.223 117.367 118.600 -0.016 0.000 2.467 130 c HA 0.043 4.612 4.570 -0.000 0.000 0.279 130 c C 2.570 176.629 174.090 -0.052 0.000 1.347 130 c CA 1.044 57.368 56.329 -0.009 0.000 1.748 130 c CB -0.915 41.587 42.510 -0.013 0.000 1.977 130 c HN 0.803 nan 8.230 nan 0.000 0.501 131 E N 0.723 120.882 120.200 -0.067 0.000 2.140 131 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 131 E C 0.851 177.385 176.600 -0.110 0.000 0.973 131 E CA 0.844 57.177 56.400 -0.111 0.000 0.829 131 E CB 0.026 29.685 29.700 -0.067 0.000 0.781 131 E HN 0.496 nan 8.360 nan 0.000 0.466 132 D N 1.279 121.641 120.400 -0.063 0.000 2.328 132 D HA -0.038 4.602 4.640 -0.000 0.000 0.221 132 D C -0.251 176.024 176.300 -0.043 0.000 1.072 132 D CA 0.165 54.135 54.000 -0.050 0.000 0.850 132 D CB -0.081 40.702 40.800 -0.028 0.000 0.922 132 D HN 0.161 nan 8.370 nan 0.000 0.516 133 D N 1.161 121.535 120.400 -0.044 0.000 2.434 133 D HA -0.063 4.577 4.640 -0.000 0.000 0.252 133 D C 1.426 177.701 176.300 -0.043 0.000 1.185 133 D CA 0.147 54.133 54.000 -0.023 0.000 0.886 133 D CB 1.041 41.839 40.800 -0.004 0.000 1.148 133 D HN -0.021 nan 8.370 nan 0.000 0.483 134 S N 3.129 118.817 115.700 -0.019 0.000 2.440 134 S HA -0.199 4.271 4.470 -0.000 0.000 0.238 134 S C 1.282 175.870 174.600 -0.020 0.000 1.010 134 S CA 0.966 59.155 58.200 -0.019 0.000 0.972 134 S CB -0.115 63.084 63.200 -0.001 0.000 0.774 134 S HN 0.653 nan 8.310 nan 0.000 0.501 135 E N -0.576 119.616 120.200 -0.015 0.000 2.400 135 E HA 0.317 4.666 4.350 -0.000 0.000 0.195 135 E C -0.549 176.011 176.600 -0.067 0.000 1.012 135 E CA 0.139 56.535 56.400 -0.007 0.000 0.875 135 E CB 0.270 30.015 29.700 0.076 0.000 0.859 135 E HN 0.590 nan 8.360 nan 0.000 0.498 136 F N 1.200 120.918 119.950 -0.387 0.000 2.881 136 F HA 0.226 4.753 4.527 -0.000 0.000 0.348 136 F C -1.519 174.068 175.800 -0.355 0.000 1.240 136 F CA -1.121 56.605 58.000 -0.457 0.000 1.130 136 F CB 1.178 39.606 39.000 -0.953 0.000 1.417 136 F HN -0.289 nan 8.300 nan 0.000 0.585 137 N N 4.550 122.815 118.700 -0.725 0.000 2.406 137 N HA 0.077 4.817 4.740 -0.000 0.000 0.251 137 N C -0.870 174.023 175.510 -1.028 0.000 1.069 137 N CA 0.092 52.692 53.050 -0.750 0.000 0.947 137 N CB 0.735 38.687 38.487 -0.892 0.000 1.111 137 N HN 0.613 nan 8.380 nan 0.000 0.497 138 D N 4.281 124.398 120.400 -0.472 0.000 2.551 138 D HA 0.006 4.646 4.640 -0.000 0.000 0.223 138 D C 0.764 176.985 176.300 -0.131 0.000 1.144 138 D CA -0.189 53.696 54.000 -0.192 0.000 1.025 138 D CB -0.041 40.870 40.800 0.184 0.000 1.085 138 D HN 0.538 nan 8.370 nan 0.000 0.506 139 Y N 0.755 121.024 120.300 -0.052 0.000 2.114 139 Y HA -0.273 4.277 4.550 -0.000 0.000 0.282 139 Y C 2.591 178.544 175.900 0.088 0.000 1.165 139 Y CA 1.338 59.442 58.100 0.006 0.000 1.148 139 Y CB -0.329 38.128 38.460 -0.005 0.000 0.972 139 Y HN 0.564 nan 8.280 nan 0.000 0.504 140 H N -0.042 119.178 119.070 0.251 0.000 2.357 140 H HA -0.164 4.392 4.556 -0.000 0.000 0.301 140 H C 2.181 177.646 175.328 0.227 0.000 1.082 140 H CA 1.732 57.926 56.048 0.242 0.000 1.342 140 H CB -0.222 29.700 29.762 0.267 0.000 1.389 140 H HN 0.362 nan 8.280 nan 0.000 0.511 141 L N 0.889 122.222 121.223 0.184 0.000 2.056 141 L HA -0.107 4.232 4.340 -0.000 0.000 0.207 141 L C 2.539 179.351 176.870 -0.095 0.000 1.078 141 L CA 1.079 55.862 54.840 -0.095 0.000 0.749 141 L CB -0.914 41.084 42.059 -0.102 0.000 0.901 141 L HN 0.063 nan 8.230 nan 0.000 0.433 142 V N 0.129 120.029 119.914 -0.024 0.000 2.332 142 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 142 V C 2.363 178.450 176.094 -0.013 0.000 1.055 142 V CA 2.113 64.398 62.300 -0.025 0.000 1.038 142 V CB -0.779 31.043 31.823 -0.002 0.000 0.651 142 V HN 0.612 nan 8.190 nan 0.000 0.450 143 D N -1.383 119.023 120.400 0.009 0.000 2.117 143 D HA -0.257 4.383 4.640 -0.000 0.000 0.197 143 D C 2.045 178.354 176.300 0.015 0.000 0.987 143 D CA 1.367 55.375 54.000 0.014 0.000 0.829 143 D CB -0.204 40.609 40.800 0.022 0.000 0.961 143 D HN 0.502 nan 8.370 nan 0.000 0.460 144 Y N 0.826 121.014 120.300 -0.187 0.000 2.145 144 Y HA -0.082 4.468 4.550 -0.000 0.000 0.286 144 Y C 1.889 177.774 175.900 -0.026 0.000 1.145 144 Y CA 1.433 59.454 58.100 -0.131 0.000 1.148 144 Y CB -0.438 37.883 38.460 -0.232 0.000 0.981 144 Y HN 0.044 nan 8.280 nan 0.000 0.507 145 L N -1.080 120.047 121.223 -0.160 0.000 2.093 145 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 145 L C 2.259 179.087 176.870 -0.069 0.000 1.085 145 L CA 1.750 56.467 54.840 -0.205 0.000 0.755 145 L CB -0.827 41.100 42.059 -0.220 0.000 0.904 145 L HN 0.200 nan 8.230 nan 0.000 0.435 146 T N -0.664 113.867 114.554 -0.039 0.000 2.770 146 T HA -0.069 4.281 4.350 -0.000 0.000 0.263 146 T C 1.781 176.489 174.700 0.014 0.000 1.039 146 T CA 1.318 63.423 62.100 0.008 0.000 1.142 146 T CB -0.392 68.488 68.868 0.020 0.000 0.868 146 T HN 0.509 nan 8.240 nan 0.000 0.435 147 G N 0.444 109.242 108.800 -0.003 0.000 2.464 147 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.217 147 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.217 147 G C 0.977 175.855 174.900 -0.036 0.000 1.138 147 G CA 0.641 45.742 45.100 0.001 0.000 0.793 147 G HN 0.424 nan 8.290 nan 0.000 0.539 148 D N -0.775 119.560 120.400 -0.108 0.000 2.735 148 D HA 0.154 4.794 4.640 -0.000 0.000 0.267 148 D C 1.890 178.017 176.300 -0.288 0.000 1.081 148 D CA -0.034 53.839 54.000 -0.212 0.000 0.980 148 D CB 0.021 40.596 40.800 -0.375 0.000 1.129 148 D HN 0.142 nan 8.370 nan 0.000 0.459 149 F N 0.938 120.665 119.950 -0.371 0.000 2.084 149 F HA -0.001 4.525 4.527 -0.000 0.000 0.296 149 F C 2.131 177.791 175.800 -0.233 0.000 1.111 149 F CA 0.874 58.673 58.000 -0.335 0.000 1.224 149 F CB -0.481 38.309 39.000 -0.350 0.000 0.991 149 F HN -0.061 nan 8.300 nan 0.000 0.471 150 L N -0.361 120.868 121.223 0.010 0.000 2.141 150 L HA -0.193 4.146 4.340 -0.000 0.000 0.209 150 L C 2.432 179.328 176.870 0.043 0.000 1.094 150 L CA 1.377 56.208 54.840 -0.014 0.000 0.763 150 L CB -0.601 41.530 42.059 0.120 0.000 0.908 150 L HN 0.131 nan 8.230 nan 0.000 0.437 151 E N 0.920 121.145 120.200 0.042 0.000 2.058 151 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 151 E C 1.956 178.559 176.600 0.005 0.000 0.997 151 E CA 1.711 58.144 56.400 0.055 0.000 0.801 151 E CB -0.012 29.687 29.700 -0.003 0.000 0.746 151 E HN 0.267 nan 8.360 nan 0.000 0.450 152 E N -0.378 119.764 120.200 -0.097 0.000 2.110 152 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 152 E C 2.029 178.583 176.600 -0.078 0.000 0.988 152 E CA 1.222 57.557 56.400 -0.109 0.000 0.804 152 E CB -0.110 29.453 29.700 -0.229 0.000 0.745 152 E HN 0.242 nan 8.360 nan 0.000 0.458 153 Q N -0.713 119.006 119.800 -0.134 0.000 2.050 153 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 153 Q C 2.191 178.084 176.000 -0.178 0.000 0.980 153 Q CA 1.564 57.256 55.803 -0.185 0.000 0.840 153 Q CB -0.644 27.891 28.738 -0.338 0.000 0.898 153 Q HN 0.528 nan 8.270 nan 0.000 0.424 154 Y N 0.962 121.262 120.300 0.000 0.000 2.242 154 Y HA -0.158 4.392 4.550 -0.000 0.000 0.291 154 Y C 2.435 178.337 175.900 0.004 0.000 1.137 154 Y CA 1.046 59.149 58.100 0.005 0.000 1.181 154 Y CB 0.035 38.494 38.460 -0.001 0.000 0.989 154 Y HN 0.085 nan 8.280 nan 0.000 0.527 155 K N -0.354 120.124 120.400 0.130 0.000 2.057 155 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 155 K C 2.432 179.059 176.600 0.046 0.000 1.050 155 K CA 1.141 57.470 56.287 0.070 0.000 0.935 155 K CB -0.617 31.904 32.500 0.034 0.000 0.715 155 K HN 0.399 nan 8.250 nan 0.000 0.439 156 G N 1.234 110.052 108.800 0.030 0.000 2.418 156 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 156 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 156 G C 1.342 176.269 174.900 0.045 0.000 1.158 156 G CA 0.528 45.644 45.100 0.026 0.000 0.771 156 G HN 0.306 nan 8.290 nan 0.000 0.545 157 Q N -0.450 119.380 119.800 0.050 0.000 2.050 157 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 157 Q C 2.668 178.713 176.000 0.076 0.000 0.980 157 Q CA 1.378 57.221 55.803 0.066 0.000 0.840 157 Q CB -0.143 28.637 28.738 0.070 0.000 0.898 157 Q HN 0.321 nan 8.270 nan 0.000 0.424 158 R N 1.283 121.831 120.500 0.080 0.000 2.096 158 R HA -0.172 4.167 4.340 -0.000 0.000 0.235 158 R C 1.486 177.817 176.300 0.052 0.000 1.127 158 R CA 2.099 58.239 56.100 0.068 0.000 0.968 158 R CB -0.600 29.739 30.300 0.064 0.000 0.861 158 R HN 0.279 nan 8.270 nan 0.000 0.440 159 D N -0.577 119.848 120.400 0.041 0.000 2.097 159 D HA -0.125 4.515 4.640 -0.000 0.000 0.195 159 D C 1.874 178.200 176.300 0.044 0.000 0.989 159 D CA 1.544 55.559 54.000 0.026 0.000 0.827 159 D CB -0.034 40.767 40.800 0.001 0.000 0.966 159 D HN 0.302 nan 8.370 nan 0.000 0.456 160 L N 0.038 121.296 121.223 0.058 0.000 2.046 160 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 160 L C 2.601 179.527 176.870 0.092 0.000 1.077 160 L CA 1.101 55.993 54.840 0.087 0.000 0.747 160 L CB -0.522 41.603 42.059 0.110 0.000 0.896 160 L HN 0.098 nan 8.230 nan 0.000 0.432 161 A N 0.275 123.142 122.820 0.079 0.000 1.902 161 A HA -0.127 4.192 4.320 -0.000 0.000 0.217 161 A C 2.404 180.028 177.584 0.068 0.000 1.181 161 A CA 1.755 53.835 52.037 0.072 0.000 0.623 161 A CB -1.240 17.800 19.000 0.066 0.000 0.818 161 A HN 0.440 nan 8.150 nan 0.000 0.443 162 G N -0.392 108.448 108.800 0.067 0.000 2.418 162 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.217 162 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.217 162 G C 1.684 176.644 174.900 0.101 0.000 1.158 162 G CA 1.089 46.231 45.100 0.069 0.000 0.771 162 G HN 0.566 nan 8.290 nan 0.000 0.545 163 K N 0.532 121.010 120.400 0.131 0.000 2.057 163 K HA 0.013 4.333 4.320 -0.000 0.000 0.207 163 K C 2.958 179.613 176.600 0.091 0.000 1.049 163 K CA 1.061 57.490 56.287 0.237 0.000 0.931 163 K CB -0.238 32.429 32.500 0.277 0.000 0.714 163 K HN 0.265 nan 8.250 nan 0.000 0.440 164 A N 0.996 123.857 122.820 0.068 0.000 1.902 164 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 164 A C 2.236 179.819 177.584 -0.002 0.000 1.181 164 A CA 1.943 53.994 52.037 0.022 0.000 0.623 164 A CB -0.591 18.444 19.000 0.059 0.000 0.818 164 A HN 0.185 nan 8.150 nan 0.000 0.443 165 S N -0.481 115.235 115.700 0.027 0.000 2.356 165 S HA -0.138 4.331 4.470 -0.000 0.000 0.223 165 S C 2.089 176.699 174.600 0.016 0.000 1.032 165 S CA 1.839 60.054 58.200 0.024 0.000 1.005 165 S CB -0.610 62.612 63.200 0.038 0.000 0.867 165 S HN 0.700 nan 8.310 nan 0.000 0.449 166 T N 2.455 117.030 114.554 0.036 0.000 2.684 166 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 166 T C 1.769 176.452 174.700 -0.029 0.000 1.036 166 T CA 1.226 63.361 62.100 0.057 0.000 1.148 166 T CB -0.418 68.561 68.868 0.185 0.000 0.863 166 T HN 0.165 nan 8.240 nan 0.000 0.436 167 L N 1.039 122.130 121.223 -0.221 0.000 2.109 167 L HA 0.161 4.501 4.340 -0.000 0.000 0.207 167 L C 2.290 179.076 176.870 -0.139 0.000 1.086 167 L CA 1.765 56.388 54.840 -0.362 0.000 0.760 167 L CB -0.494 41.107 42.059 -0.763 0.000 0.910 167 L HN 0.060 nan 8.230 nan 0.000 0.437 168 K N -0.463 119.885 120.400 -0.086 0.000 2.147 168 K HA -0.197 4.123 4.320 -0.000 0.000 0.205 168 K C 2.012 178.613 176.600 0.001 0.000 1.049 168 K CA 1.359 57.629 56.287 -0.029 0.000 0.936 168 K CB 0.015 32.509 32.500 -0.009 0.000 0.722 168 K HN 0.293 nan 8.250 nan 0.000 0.446 169 K N 0.283 120.689 120.400 0.010 0.000 2.280 169 K HA -0.091 4.229 4.320 -0.000 0.000 0.202 169 K C 1.648 178.287 176.600 0.065 0.000 1.047 169 K CA 0.928 57.237 56.287 0.036 0.000 0.942 169 K CB 0.038 32.563 32.500 0.041 0.000 0.739 169 K HN 0.208 nan 8.250 nan 0.000 0.457 170 L N 0.153 121.416 121.223 0.066 0.000 2.509 170 L HA 0.032 4.372 4.340 -0.000 0.000 0.222 170 L C 1.918 178.860 176.870 0.120 0.000 1.123 170 L CA -0.040 54.880 54.840 0.133 0.000 0.856 170 L CB -0.194 41.934 42.059 0.115 0.000 0.985 170 L HN 0.170 nan 8.230 nan 0.000 0.456 171 M N 0.165 119.798 119.600 0.055 0.000 2.319 171 M HA -0.128 4.352 4.480 -0.000 0.000 0.265 171 M C 1.939 178.241 176.300 0.005 0.000 1.068 171 M CA 1.289 56.608 55.300 0.032 0.000 1.118 171 M CB -0.843 31.767 32.600 0.016 0.000 1.395 171 M HN 0.399 nan 8.290 nan 0.000 0.435 172 D N -0.168 120.231 120.400 -0.002 0.000 2.178 172 D HA -0.194 4.445 4.640 -0.000 0.000 0.202 172 D C 1.562 177.804 176.300 -0.097 0.000 0.974 172 D CA 1.076 55.057 54.000 -0.032 0.000 0.841 172 D CB -0.171 40.619 40.800 -0.017 0.000 0.953 172 D HN 0.395 nan 8.370 nan 0.000 0.478 173 R N -1.271 119.110 120.500 -0.197 0.000 2.521 173 R HA 0.145 4.485 4.340 -0.000 0.000 0.289 173 R C 0.261 176.147 176.300 -0.689 0.000 0.936 173 R CA -0.156 55.670 56.100 -0.458 0.000 1.089 173 R CB 0.875 30.800 30.300 -0.625 0.000 1.348 173 R HN 0.234 nan 8.270 nan 0.000 0.536 174 H N -0.074 119.015 119.070 0.032 0.000 2.779 174 H HA 0.114 4.669 4.556 -0.000 0.000 0.230 174 H C 0.412 175.773 175.328 0.054 0.000 1.365 174 H CA -0.163 55.911 56.048 0.043 0.000 1.086 174 H CB 0.736 30.528 29.762 0.050 0.000 2.038 174 H HN 0.242 nan 8.280 nan 0.000 0.558 175 E N 1.660 121.913 120.200 0.089 0.000 2.058 175 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 175 E C 1.931 178.603 176.600 0.120 0.000 0.997 175 E CA 1.507 57.959 56.400 0.087 0.000 0.801 175 E CB 0.363 30.093 29.700 0.050 0.000 0.746 175 E HN 0.455 nan 8.360 nan 0.000 0.450 176 A N 0.754 123.643 122.820 0.115 0.000 1.855 176 A HA -0.084 4.236 4.320 -0.000 0.000 0.213 176 A C 2.105 179.798 177.584 0.181 0.000 1.195 176 A CA 1.086 53.202 52.037 0.133 0.000 0.610 176 A CB -0.617 18.434 19.000 0.085 0.000 0.837 176 A HN 0.373 nan 8.150 nan 0.000 0.444 177 L N 0.181 121.502 121.223 0.163 0.000 2.109 177 L HA 0.080 4.419 4.340 -0.000 0.000 0.207 177 L C 2.343 179.360 176.870 0.245 0.000 1.086 177 L CA 2.112 57.062 54.840 0.183 0.000 0.760 177 L CB -1.071 41.063 42.059 0.125 0.000 0.910 177 L HN 0.305 nan 8.230 nan 0.000 0.437 178 G N -1.147 107.785 108.800 0.219 0.000 2.421 178 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.216 178 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.216 178 G C 1.527 176.573 174.900 0.244 0.000 1.171 178 G CA 0.769 45.991 45.100 0.204 0.000 0.775 178 G HN 0.511 nan 8.290 nan 0.000 0.543 179 E N -0.650 119.693 120.200 0.238 0.000 2.106 179 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 179 E C 2.035 178.846 176.600 0.352 0.000 0.984 179 E CA 0.415 56.985 56.400 0.283 0.000 0.806 179 E CB -0.210 29.619 29.700 0.215 0.000 0.750 179 E HN 0.412 nan 8.360 nan 0.000 0.458 180 F N 1.191 121.253 119.950 0.186 0.000 2.095 180 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 180 F C 1.909 177.793 175.800 0.140 0.000 1.104 180 F CA 1.585 59.679 58.000 0.156 0.000 1.232 180 F CB -0.128 38.938 39.000 0.110 0.000 0.987 180 F HN -0.014 nan 8.300 nan 0.000 0.475 181 I N -0.886 119.847 120.570 0.272 0.000 2.202 181 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 181 I C 2.321 178.458 176.117 0.033 0.000 1.091 181 I CA 1.439 62.811 61.300 0.121 0.000 1.368 181 I CB -0.625 37.487 38.000 0.185 0.000 1.058 181 I HN 0.184 nan 8.210 nan 0.000 0.410 182 F N 1.954 121.897 119.950 -0.011 0.000 2.126 182 F HA -0.313 4.214 4.527 -0.000 0.000 0.299 182 F C 2.144 177.836 175.800 -0.180 0.000 1.096 182 F CA 2.244 60.209 58.000 -0.059 0.000 1.255 182 F CB -0.245 38.775 39.000 0.033 0.000 0.997 182 F HN 0.116 nan 8.300 nan 0.000 0.479 183 D N -0.107 120.336 120.400 0.071 0.000 2.117 183 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 183 D C 2.019 178.138 176.300 -0.301 0.000 0.987 183 D CA 1.374 55.297 54.000 -0.127 0.000 0.829 183 D CB 0.007 40.849 40.800 0.069 0.000 0.961 183 D HN 0.017 nan 8.370 nan 0.000 0.460 184 K N 0.438 120.637 120.400 -0.335 0.000 2.148 184 K HA -0.041 4.279 4.320 -0.000 0.000 0.204 184 K C 2.021 178.449 176.600 -0.286 0.000 1.050 184 K CA 0.596 56.688 56.287 -0.324 0.000 0.942 184 K CB -0.187 32.093 32.500 -0.367 0.000 0.724 184 K HN 0.214 nan 8.250 nan 0.000 0.446 185 K N 1.045 121.254 120.400 -0.319 0.000 2.147 185 K HA -0.023 4.297 4.320 -0.000 0.000 0.205 185 K C 2.190 178.546 176.600 -0.407 0.000 1.049 185 K CA 0.720 56.802 56.287 -0.342 0.000 0.936 185 K CB -0.309 31.947 32.500 -0.407 0.000 0.722 185 K HN 0.179 nan 8.250 nan 0.000 0.446 186 L N 0.585 121.500 121.223 -0.514 0.000 2.191 186 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 186 L C 1.996 178.661 176.870 -0.342 0.000 1.103 186 L CA 0.770 55.309 54.840 -0.501 0.000 0.769 186 L CB -0.285 41.394 42.059 -0.633 0.000 0.908 186 L HN 0.082 nan 8.230 nan 0.000 0.438 187 L N -0.634 120.419 121.223 -0.282 0.000 2.592 187 L HA 0.186 4.526 4.340 -0.000 0.000 0.227 187 L C 1.363 178.132 176.870 -0.168 0.000 1.127 187 L CA 0.410 55.130 54.840 -0.199 0.000 0.884 187 L CB -0.221 41.739 42.059 -0.166 0.000 1.065 187 L HN 0.426 nan 8.230 nan 0.000 0.457 188 G N 1.111 109.798 108.800 -0.189 0.000 2.147 188 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 188 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 188 G C 0.090 174.915 174.900 -0.124 0.000 1.005 188 G CA -0.181 44.829 45.100 -0.150 0.000 0.713 188 G HN 0.309 nan 8.290 nan 0.000 0.515 189 I N 1.419 121.906 120.570 -0.137 0.000 2.330 189 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 189 I C -0.744 175.312 176.117 -0.101 0.000 1.001 189 I CA -0.773 60.463 61.300 -0.106 0.000 1.193 189 I CB 1.253 39.189 38.000 -0.106 0.000 1.345 189 I HN -0.066 nan 8.210 nan 0.000 0.461 190 D N 7.080 127.438 120.400 -0.070 0.000 2.359 190 D HA 0.252 4.892 4.640 -0.000 0.000 0.230 190 D C 0.305 176.593 176.300 -0.021 0.000 1.118 190 D CA -0.172 53.797 54.000 -0.051 0.000 0.844 190 D CB 2.020 42.794 40.800 -0.043 0.000 1.059 190 D HN 0.076 nan 8.370 nan 0.000 0.493 191 V N 0.000 119.915 119.914 0.002 0.000 2.409 191 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 191 V CA 0.000 62.327 62.300 0.045 0.000 1.235 191 V CB 0.000 31.896 31.823 0.121 0.000 1.184 191 V HN 0.000 nan 8.190 nan 0.000 0.556