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 1xf3_1_H DATA FIRST_RESID 3 DATA SEQUENCE KLLESGPELV KPGASVKMSc KASGYTFTSY VMHWVKQKPG QGLEWIGYIP DATA SEQUENCE YNDGTKYNEK FKGKATLTSD KSSSTAYMEL TSEDSAVYYc VRGGYRPMDY DATA SEQUENCE WGQGTSVTVS SAKTTPPSVY PLAPGSXXXX NSMVTLGcLV KGYFPEPVTV DATA SEQUENCE TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSTWPSET VTcNVAHPAS DATA SEQUENCE STKVDKKIVP RDC 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.597 176.600 -0.006 0.000 0.988 3 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 3 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 4 L N 4.153 125.389 121.223 0.021 0.000 2.343 4 L HA 0.494 4.834 4.340 0.000 0.000 0.278 4 L C -1.034 175.851 176.870 0.024 0.000 0.996 4 L CA -1.161 53.689 54.840 0.017 0.000 0.831 4 L CB 1.405 43.470 42.059 0.009 0.000 1.232 4 L HN 0.431 nan 8.230 nan 0.000 0.413 5 L N 3.822 125.050 121.223 0.007 0.000 2.287 5 L HA 0.471 4.811 4.340 0.000 0.000 0.287 5 L C -0.121 176.761 176.870 0.020 0.000 1.022 5 L CA 0.096 54.948 54.840 0.020 0.000 0.814 5 L CB 1.285 43.351 42.059 0.012 0.000 1.217 5 L HN 0.517 nan 8.230 nan 0.000 0.420 6 E N 1.935 122.162 120.200 0.047 0.000 2.250 6 E HA 0.503 4.853 4.350 0.000 0.000 0.265 6 E C -0.194 176.447 176.600 0.069 0.000 1.033 6 E CA -0.708 55.734 56.400 0.070 0.000 0.888 6 E CB 1.154 30.915 29.700 0.103 0.000 1.151 6 E HN 0.764 nan 8.360 nan 0.000 0.412 7 S N 0.047 115.798 115.700 0.085 0.000 2.626 7 S HA 0.343 4.813 4.470 0.000 0.000 0.257 7 S C 0.659 175.301 174.600 0.070 0.000 1.288 7 S CA -0.608 57.637 58.200 0.074 0.000 0.980 7 S CB 0.703 63.954 63.200 0.086 0.000 0.975 7 S HN 0.594 nan 8.310 nan 0.000 0.577 8 G N 0.163 108.997 108.800 0.057 0.000 2.563 8 G HA2 0.537 4.497 3.960 0.000 0.000 0.283 8 G HA3 0.537 4.497 3.960 0.000 0.000 0.283 8 G C -2.557 172.375 174.900 0.054 0.000 1.309 8 G CA -1.597 43.532 45.100 0.048 0.000 1.022 8 G HN 0.649 nan 8.290 nan 0.000 0.501 9 P HA 0.247 nan 4.420 nan 0.000 0.271 9 P C -0.748 176.586 177.300 0.057 0.000 1.233 9 P CA 0.105 63.234 63.100 0.049 0.000 0.789 9 P CB 1.194 32.912 31.700 0.029 0.000 0.951 10 E N 0.221 120.466 120.200 0.074 0.000 2.321 10 E HA 0.520 4.870 4.350 0.000 0.000 0.278 10 E C -1.491 175.175 176.600 0.111 0.000 0.902 10 E CA -0.540 55.909 56.400 0.082 0.000 0.758 10 E CB 1.058 30.802 29.700 0.074 0.000 1.213 10 E HN 0.263 nan 8.360 nan 0.000 0.426 11 L N 4.347 125.645 121.223 0.125 0.000 2.343 11 L HA 0.719 5.059 4.340 0.000 0.000 0.278 11 L C -0.757 176.201 176.870 0.147 0.000 0.996 11 L CA -1.203 53.753 54.840 0.193 0.000 0.831 11 L CB 1.178 43.401 42.059 0.273 0.000 1.232 11 L HN 0.363 nan 8.230 nan 0.000 0.413 12 V N 0.064 120.053 119.914 0.125 0.000 2.962 12 V HA 0.633 4.753 4.120 0.000 0.000 0.313 12 V C -0.397 175.725 176.094 0.046 0.000 1.099 12 V CA -1.052 61.290 62.300 0.071 0.000 0.971 12 V CB 2.032 33.885 31.823 0.050 0.000 1.028 12 V HN 0.621 nan 8.190 nan 0.000 0.430 13 K N 2.698 123.109 120.400 0.018 0.000 2.098 13 K HA 0.561 4.881 4.320 0.000 0.000 0.257 13 K C -2.672 173.923 176.600 -0.008 0.000 0.999 13 K CA -1.705 54.577 56.287 -0.008 0.000 0.924 13 K CB 0.594 33.084 32.500 -0.017 0.000 1.028 13 K HN 0.556 nan 8.250 nan 0.000 0.466 14 P HA -0.005 nan 4.420 nan 0.000 0.265 14 P C 0.478 177.768 177.300 -0.016 0.000 1.193 14 P CA 0.661 63.752 63.100 -0.016 0.000 0.765 14 P CB 0.634 32.318 31.700 -0.026 0.000 0.823 15 G N 1.248 110.040 108.800 -0.014 0.000 2.234 15 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 15 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 15 G C 0.529 175.418 174.900 -0.018 0.000 0.987 15 G CA 0.204 45.294 45.100 -0.017 0.000 0.625 15 G HN 0.864 nan 8.290 nan 0.000 0.532 16 A N -0.348 122.463 122.820 -0.015 0.000 2.249 16 A HA 0.859 5.179 4.320 0.000 0.000 0.281 16 A C 0.651 178.222 177.584 -0.021 0.000 1.127 16 A CA 0.913 52.941 52.037 -0.016 0.000 0.833 16 A CB 0.765 19.760 19.000 -0.009 0.000 1.140 16 A HN 1.072 nan 8.150 nan 0.000 0.502 17 S N -1.767 113.916 115.700 -0.028 0.000 2.600 17 S HA 0.681 5.151 4.470 0.000 0.000 0.300 17 S C -0.785 173.791 174.600 -0.041 0.000 1.087 17 S CA -0.452 57.723 58.200 -0.042 0.000 0.965 17 S CB 1.713 64.881 63.200 -0.053 0.000 1.089 17 S HN 1.066 nan 8.310 nan 0.000 0.496 18 V N 0.461 120.338 119.914 -0.061 0.000 2.789 18 V HA 0.654 4.774 4.120 0.000 0.000 0.311 18 V C -0.705 175.336 176.094 -0.088 0.000 1.073 18 V CA -0.966 61.299 62.300 -0.058 0.000 0.921 18 V CB 1.646 33.435 31.823 -0.057 0.000 1.009 18 V HN 0.797 nan 8.190 nan 0.000 0.426 19 K N 4.471 124.837 120.400 -0.057 0.000 2.274 19 K HA 0.770 5.090 4.320 0.000 0.000 0.262 19 K C -0.589 176.020 176.600 0.016 0.000 0.961 19 K CA -0.655 55.605 56.287 -0.046 0.000 0.833 19 K CB 1.586 34.058 32.500 -0.045 0.000 1.102 19 K HN 0.965 nan 8.250 nan 0.000 0.436 20 M N 1.096 120.698 119.600 0.002 0.000 2.578 20 M HA 0.512 4.992 4.480 0.000 0.000 0.321 20 M C -0.631 175.772 176.300 0.172 0.000 1.182 20 M CA -0.627 54.719 55.300 0.076 0.000 0.965 20 M CB 1.933 34.562 32.600 0.048 0.000 1.694 20 M HN 0.493 nan 8.290 nan 0.000 0.461 21 S N 1.102 116.910 115.700 0.179 0.000 2.664 21 S HA 0.777 5.247 4.470 0.000 0.000 0.304 21 S C -0.839 173.831 174.600 0.115 0.000 1.099 21 S CA -0.761 57.469 58.200 0.051 0.000 1.003 21 S CB 1.909 65.100 63.200 -0.016 0.000 1.092 21 S HN 1.009 nan 8.310 nan 0.000 0.525 22 c N 1.606 120.201 118.600 -0.009 0.000 3.027 22 c HA 0.746 5.316 4.570 0.000 0.000 0.350 22 c C 0.079 174.113 174.090 -0.093 0.000 1.042 22 c CA -0.145 56.176 56.329 -0.014 0.000 1.350 22 c CB -0.476 41.998 42.510 -0.060 0.000 1.809 22 c HN 1.223 nan 8.230 nan 0.000 0.513 23 K N 3.393 123.745 120.400 -0.080 0.000 2.336 23 K HA 0.628 4.948 4.320 0.000 0.000 0.290 23 K C 0.514 177.068 176.600 -0.077 0.000 1.067 23 K CA 0.649 56.885 56.287 -0.086 0.000 0.962 23 K CB 0.255 nan 32.500 nan 0.000 1.008 23 K HN 1.682 nan 8.250 nan 0.000 0.467 24 A N 2.366 125.124 122.820 -0.103 0.000 2.425 24 A HA 0.626 4.946 4.320 0.000 0.000 0.249 24 A C 0.617 178.071 177.584 -0.217 0.000 1.084 24 A CA 0.489 52.445 52.037 -0.135 0.000 0.781 24 A CB -0.085 18.790 19.000 -0.208 0.000 1.019 24 A HN 1.946 nan 8.150 nan 0.000 0.490 25 S N 0.060 115.637 115.700 -0.204 0.000 2.587 25 S HA 0.657 5.127 4.470 0.000 0.000 0.269 25 S C 0.288 174.835 174.600 -0.088 0.000 1.154 25 S CA 0.230 58.315 58.200 -0.192 0.000 0.824 25 S CB 0.838 63.976 63.200 -0.102 0.000 1.118 25 S HN 2.616 nan 8.310 nan 0.000 0.462 26 G N 0.119 108.875 108.800 -0.074 0.000 2.159 26 G HA2 -0.055 3.905 3.960 0.000 0.000 0.256 26 G HA3 -0.055 3.905 3.960 0.000 0.000 0.256 26 G C -0.230 174.727 174.900 0.096 0.000 0.977 26 G CA 1.105 46.205 45.100 -0.000 0.000 0.652 26 G HN 2.271 nan 8.290 nan 0.000 0.531 27 Y N -2.987 117.267 120.300 -0.077 0.000 2.779 27 Y HA 0.642 5.192 4.550 0.000 0.000 0.340 27 Y C -0.258 175.657 175.900 0.025 0.000 1.252 27 Y CA -0.806 57.275 58.100 -0.031 0.000 1.072 27 Y CB 0.217 38.620 38.460 -0.095 0.000 1.343 27 Y HN 0.213 nan 8.280 nan 0.000 0.450 28 T N 2.333 117.024 114.554 0.228 0.000 2.723 28 T HA 0.358 4.708 4.350 0.000 0.000 0.297 28 T C 0.984 175.794 174.700 0.182 0.000 0.925 28 T CA 0.420 62.585 62.100 0.108 0.000 1.030 28 T CB -0.053 68.899 68.868 0.140 0.000 0.905 28 T HN 0.773 nan 8.240 nan 0.000 0.502 29 F N 1.582 121.476 119.950 -0.094 0.000 2.126 29 F HA -0.130 4.397 4.527 0.000 0.000 0.299 29 F C 2.694 178.587 175.800 0.156 0.000 1.096 29 F CA 1.716 59.722 58.000 0.009 0.000 1.255 29 F CB -1.528 37.406 39.000 -0.110 0.000 0.997 29 F HN 0.648 nan 8.300 nan 0.000 0.479 30 T N -0.463 114.135 114.554 0.074 0.000 3.098 30 T HA 0.140 4.490 4.350 0.000 0.000 0.266 30 T C 2.408 177.118 174.700 0.017 0.000 1.145 30 T CA 1.208 63.337 62.100 0.048 0.000 1.092 30 T CB -0.868 68.012 68.868 0.020 0.000 0.908 30 T HN 0.733 nan 8.240 nan 0.000 0.526 31 S N -0.173 115.540 115.700 0.022 0.000 2.387 31 S HA 0.132 4.602 4.470 0.000 0.000 0.226 31 S C 0.426 174.798 174.600 -0.379 0.000 1.026 31 S CA 0.691 58.759 58.200 -0.219 0.000 0.972 31 S CB -0.073 nan 63.200 nan 0.000 0.814 31 S HN 0.508 nan 8.310 nan 0.000 0.477 32 Y N 0.286 120.632 120.300 0.077 0.000 2.462 32 Y HA 0.491 5.041 4.550 0.000 0.000 0.346 32 Y C 0.283 176.177 175.900 -0.010 0.000 0.976 32 Y CA -1.672 56.432 58.100 0.007 0.000 1.044 32 Y CB 1.524 39.955 38.460 -0.048 0.000 1.230 32 Y HN 0.103 nan 8.280 nan 0.000 0.455 33 V N 0.618 120.558 119.914 0.043 0.000 3.237 33 V HA 0.360 4.480 4.120 0.000 0.000 0.305 33 V C -0.222 175.817 176.094 -0.093 0.000 1.096 33 V CA -0.564 61.683 62.300 -0.087 0.000 1.130 33 V CB 1.034 32.614 31.823 -0.404 0.000 1.048 33 V HN 0.813 nan 8.190 nan 0.000 0.484 34 M N 3.004 122.538 119.600 -0.109 0.000 2.142 34 M HA 0.519 4.999 4.480 0.000 0.000 0.299 34 M C -0.659 175.547 176.300 -0.156 0.000 0.960 34 M CA -0.192 55.034 55.300 -0.123 0.000 0.920 34 M CB 0.990 33.569 32.600 -0.035 0.000 1.541 34 M HN 0.910 nan 8.290 nan 0.000 0.429 35 H N 2.213 121.244 119.070 -0.065 0.000 2.495 35 H HA 0.437 4.993 4.556 0.000 0.000 0.350 35 H C -1.297 173.875 175.328 -0.260 0.000 1.202 35 H CA 0.143 56.215 56.048 0.040 0.000 1.322 35 H CB 0.925 30.766 29.762 0.132 0.000 1.544 35 H HN 0.696 nan 8.280 nan 0.000 0.565 36 W N 0.140 121.464 121.300 0.040 0.000 2.915 36 W HA 0.461 5.121 4.660 0.000 0.000 0.337 36 W C -1.073 175.426 176.519 -0.032 0.000 1.102 36 W CA -0.470 56.871 57.345 -0.007 0.000 1.224 36 W CB 1.595 31.014 29.460 -0.069 0.000 1.416 36 W HN 0.151 nan 8.180 nan 0.000 0.503 37 V N 2.651 122.764 119.914 0.332 0.000 2.709 37 V HA 0.471 4.591 4.120 0.000 0.000 0.308 37 V C -0.586 175.720 176.094 0.352 0.000 1.062 37 V CA -1.530 60.959 62.300 0.316 0.000 0.901 37 V CB 1.904 33.956 31.823 0.381 0.000 1.003 37 V HN 0.428 nan 8.190 nan 0.000 0.425 38 K N 3.323 123.839 120.400 0.193 0.000 2.221 38 K HA 0.646 4.966 4.320 0.000 0.000 0.258 38 K C -0.924 175.714 176.600 0.063 0.000 0.944 38 K CA -0.557 55.720 56.287 -0.016 0.000 0.823 38 K CB 1.687 34.173 32.500 -0.024 0.000 1.113 38 K HN 0.786 nan 8.250 nan 0.000 0.431 39 Q N 4.502 124.277 119.800 -0.042 0.000 2.294 39 Q HA 0.217 4.557 4.340 0.000 0.000 0.264 39 Q C -1.178 174.801 176.000 -0.036 0.000 0.992 39 Q CA -0.791 55.043 55.803 0.051 0.000 0.747 39 Q CB 1.291 30.144 28.738 0.193 0.000 1.262 39 Q HN 0.491 nan 8.270 nan 0.000 0.452 40 K N 3.552 123.954 120.400 0.003 0.000 2.319 40 K HA 0.256 4.576 4.320 0.000 0.000 0.265 40 K C -2.395 174.223 176.600 0.030 0.000 1.000 40 K CA -1.544 54.750 56.287 0.011 0.000 0.943 40 K CB 0.153 32.678 32.500 0.041 0.000 0.950 40 K HN 0.439 nan 8.250 nan 0.000 0.485 41 P HA -0.056 nan 4.420 nan 0.000 0.265 41 P C 0.428 177.757 177.300 0.049 0.000 1.193 41 P CA 0.656 63.784 63.100 0.046 0.000 0.765 41 P CB 0.321 32.057 31.700 0.060 0.000 0.823 42 G N 1.391 110.219 108.800 0.046 0.000 2.203 42 G HA2 -0.269 3.691 3.960 0.000 0.000 0.263 42 G HA3 -0.269 3.691 3.960 0.000 0.000 0.263 42 G C -0.006 174.919 174.900 0.042 0.000 1.012 42 G CA 0.127 45.252 45.100 0.043 0.000 0.749 42 G HN 0.599 nan 8.290 nan 0.000 0.512 43 Q N -1.502 118.326 119.800 0.047 0.000 2.668 43 Q HA 0.643 4.983 4.340 0.000 0.000 0.298 43 Q C 0.798 176.832 176.000 0.057 0.000 1.071 43 Q CA -0.659 55.174 55.803 0.050 0.000 0.789 43 Q CB 1.197 29.968 28.738 0.055 0.000 1.497 43 Q HN 0.443 nan 8.270 nan 0.000 0.460 44 G N 0.005 108.843 108.800 0.065 0.000 2.653 44 G HA2 0.446 4.406 3.960 0.000 0.000 0.265 44 G HA3 0.446 4.406 3.960 0.000 0.000 0.265 44 G C -0.557 174.407 174.900 0.107 0.000 1.237 44 G CA -0.517 44.628 45.100 0.074 0.000 0.946 44 G HN 0.344 nan 8.290 nan 0.000 0.522 45 L N -0.720 120.576 121.223 0.122 0.000 2.379 45 L HA 0.589 4.929 4.340 0.000 0.000 0.269 45 L C 0.229 177.229 176.870 0.215 0.000 1.084 45 L CA -0.400 54.550 54.840 0.183 0.000 0.802 45 L CB 1.429 43.606 42.059 0.197 0.000 1.175 45 L HN 0.524 nan 8.230 nan 0.000 0.448 46 E N 0.759 121.117 120.200 0.264 0.000 2.294 46 E HA 0.150 4.500 4.350 0.000 0.000 0.272 46 E C -1.835 174.963 176.600 0.330 0.000 0.896 46 E CA -0.657 55.929 56.400 0.309 0.000 0.802 46 E CB 1.374 31.271 29.700 0.328 0.000 1.267 46 E HN 0.467 nan 8.360 nan 0.000 0.406 47 W N 6.849 128.258 121.300 0.181 0.000 2.304 47 W HA 0.256 4.916 4.660 0.000 0.000 0.313 47 W C -0.096 176.506 176.519 0.138 0.000 1.323 47 W CA -0.015 57.420 57.345 0.151 0.000 1.223 47 W CB 0.493 30.038 29.460 0.142 0.000 1.237 47 W HN 0.664 nan 8.180 nan 0.000 0.535 48 I N 4.525 124.727 120.570 -0.612 0.000 2.556 48 I HA 0.341 4.511 4.170 0.000 0.000 0.251 48 I C 1.416 176.975 176.117 -0.929 0.000 1.105 48 I CA 0.918 61.764 61.300 -0.756 0.000 1.436 48 I CB -0.396 37.218 38.000 -0.643 0.000 1.139 48 I HN 0.584 nan 8.210 nan 0.000 0.438 49 G N -0.282 107.666 108.800 -1.420 0.000 2.320 49 G HA2 0.315 4.275 3.960 0.000 0.000 0.297 49 G HA3 0.315 4.275 3.960 0.000 0.000 0.297 49 G C -2.067 172.590 174.900 -0.404 0.000 1.344 49 G CA -0.515 43.867 45.100 -1.197 0.000 0.851 49 G HN 0.094 nan 8.290 nan 0.000 0.567 50 Y N -1.036 119.145 120.300 -0.199 0.000 2.553 50 Y HA 0.875 5.425 4.550 0.000 0.000 0.347 50 Y C -0.202 175.611 175.900 -0.145 0.000 1.019 50 Y CA -1.378 56.666 58.100 -0.095 0.000 1.032 50 Y CB 1.366 39.725 38.460 -0.169 0.000 1.284 50 Y HN 0.852 nan 8.280 nan 0.000 0.466 51 I N 1.879 122.558 120.570 0.181 0.000 4.608 51 I HA 0.633 4.803 4.170 0.000 0.000 0.200 51 I C -2.193 174.066 176.117 0.236 0.000 1.188 51 I CA -2.310 59.073 61.300 0.139 0.000 1.539 51 I CB 2.418 40.483 38.000 0.109 0.000 1.388 51 I HN 0.582 nan 8.210 nan 0.000 0.463 52 P HA 0.180 nan 4.420 nan 0.000 0.333 52 P C 1.324 178.659 177.300 0.058 0.000 1.030 52 P CA 1.053 64.200 63.100 0.078 0.000 1.400 52 P CB 0.155 31.903 31.700 0.079 0.000 1.145 53 Y N 1.784 122.113 120.300 0.048 0.000 2.151 53 Y HA -0.251 4.299 4.550 0.000 0.000 0.284 53 Y C 1.534 177.454 175.900 0.033 0.000 1.166 53 Y CA 2.528 60.647 58.100 0.032 0.000 1.163 53 Y CB -2.210 nan 38.460 nan 0.000 0.974 53 Y HN 0.213 nan 8.280 nan 0.000 0.511 54 N N -2.061 116.665 118.700 0.042 0.000 2.159 54 N HA 0.359 5.099 4.740 0.000 0.000 0.217 54 N C 0.387 175.924 175.510 0.046 0.000 1.223 54 N CA 0.977 54.052 53.050 0.040 0.000 0.896 54 N CB 0.040 38.551 38.487 0.040 0.000 1.064 54 N HN 0.752 nan 8.380 nan 0.000 0.518 55 D N -0.574 119.859 120.400 0.055 0.000 3.077 55 D HA -0.127 4.513 4.640 0.000 0.000 0.217 55 D C 0.560 176.891 176.300 0.051 0.000 1.162 55 D CA 1.063 55.097 54.000 0.057 0.000 0.943 55 D CB -2.061 38.768 40.800 0.049 0.000 1.122 55 D HN 0.748 nan 8.370 nan 0.000 0.413 56 G N -0.030 108.805 108.800 0.059 0.000 2.398 56 G HA2 0.583 4.543 3.960 0.000 0.000 0.246 56 G HA3 0.583 4.543 3.960 0.000 0.000 0.246 56 G C 0.607 175.502 174.900 -0.008 0.000 1.289 56 G CA 1.017 46.144 45.100 0.045 0.000 0.869 56 G HN 1.427 nan 8.290 nan 0.000 0.543 57 T N -0.635 113.861 114.554 -0.096 0.000 2.912 57 T HA 0.755 5.105 4.350 0.000 0.000 0.288 57 T C -0.518 173.917 174.700 -0.443 0.000 1.030 57 T CA -1.010 60.892 62.100 -0.330 0.000 1.020 57 T CB 2.568 71.262 68.868 -0.290 0.000 1.056 57 T HN 0.393 nan 8.240 nan 0.000 0.480 58 K N 0.913 120.821 120.400 -0.820 0.000 2.468 58 K HA 0.615 4.936 4.320 0.000 0.000 0.252 58 K C -1.964 174.273 176.600 -0.605 0.000 0.932 58 K CA -0.571 55.387 56.287 -0.549 0.000 0.794 58 K CB 1.832 34.021 32.500 -0.519 0.000 1.241 58 K HN 0.680 nan 8.250 nan 0.000 0.428 59 Y N 0.879 121.126 120.300 -0.087 0.000 2.446 59 Y HA 0.341 4.891 4.550 0.000 0.000 0.345 59 Y C 0.263 176.193 175.900 0.049 0.000 0.984 59 Y CA -1.126 56.904 58.100 -0.117 0.000 1.058 59 Y CB 1.588 40.013 38.460 -0.059 0.000 1.220 59 Y HN 0.525 nan 8.280 nan 0.000 0.455 60 N N 2.358 121.150 118.700 0.153 0.000 2.411 60 N HA -0.109 4.631 4.740 0.000 0.000 0.261 60 N C 1.091 176.779 175.510 0.298 0.000 1.248 60 N CA 0.368 53.643 53.050 0.375 0.000 0.885 60 N CB 0.904 39.664 38.487 0.456 0.000 1.062 60 N HN 0.875 nan 8.380 nan 0.000 0.471 61 E N 4.354 124.689 120.200 0.224 0.000 2.160 61 E HA -0.253 4.097 4.350 0.000 0.000 0.195 61 E C 1.363 177.990 176.600 0.044 0.000 0.991 61 E CA 1.663 58.136 56.400 0.123 0.000 0.810 61 E CB -0.116 29.641 29.700 0.096 0.000 0.742 61 E HN 0.681 nan 8.360 nan 0.000 0.466 62 K N -0.965 119.443 120.400 0.013 0.000 2.280 62 K HA -0.112 4.208 4.320 0.000 0.000 0.202 62 K C 0.592 176.962 176.600 -0.384 0.000 1.047 62 K CA 1.242 57.414 56.287 -0.191 0.000 0.942 62 K CB -0.111 32.234 32.500 -0.258 0.000 0.739 62 K HN 0.264 nan 8.250 nan 0.000 0.457 63 F N 0.689 120.650 119.950 0.018 0.000 2.682 63 F HA 0.232 4.759 4.527 0.000 0.000 0.308 63 F C 0.492 176.209 175.800 -0.140 0.000 1.093 63 F CA -0.359 57.627 58.000 -0.024 0.000 1.244 63 F CB 0.371 39.381 39.000 0.016 0.000 1.052 63 F HN -0.270 nan 8.300 nan 0.000 0.573 64 K N 0.672 121.051 120.400 -0.034 0.000 2.511 64 K HA 0.205 4.525 4.320 0.000 0.000 0.280 64 K C 1.301 177.755 176.600 -0.242 0.000 1.008 64 K CA 1.246 57.364 56.287 -0.282 0.000 1.050 64 K CB 0.138 32.552 32.500 -0.144 0.000 0.889 64 K HN 0.453 nan 8.250 nan 0.000 0.484 65 G N 3.611 112.208 108.800 -0.338 0.000 2.417 65 G HA2 -0.385 3.575 3.960 0.000 0.000 0.233 65 G HA3 -0.385 3.575 3.960 0.000 0.000 0.233 65 G C 1.032 175.844 174.900 -0.148 0.000 1.103 65 G CA 0.697 45.673 45.100 -0.206 0.000 0.647 65 G HN 0.670 nan 8.290 nan 0.000 0.512 66 K N 1.309 121.649 120.400 -0.100 0.000 2.116 66 K HA 0.556 4.876 4.320 0.000 0.000 0.203 66 K C 1.302 177.875 176.600 -0.046 0.000 1.052 66 K CA 1.584 57.852 56.287 -0.032 0.000 0.952 66 K CB -0.130 32.406 32.500 0.060 0.000 0.729 66 K HN 0.969 nan 8.250 nan 0.000 0.446 67 A N 0.221 123.002 122.820 -0.065 0.000 2.330 67 A HA 0.533 4.853 4.320 0.000 0.000 0.327 67 A C -1.042 176.468 177.584 -0.123 0.000 1.155 67 A CA -0.606 51.374 52.037 -0.094 0.000 0.803 67 A CB 1.572 20.549 19.000 -0.038 0.000 1.208 67 A HN 0.168 nan 8.150 nan 0.000 0.477 68 T N 3.113 117.608 114.554 -0.097 0.000 2.881 68 T HA 0.511 4.861 4.350 0.000 0.000 0.291 68 T C -0.533 174.147 174.700 -0.033 0.000 0.990 68 T CA -0.188 61.901 62.100 -0.018 0.000 0.976 68 T CB 0.552 69.382 68.868 -0.064 0.000 0.970 68 T HN 0.483 nan 8.240 nan 0.000 0.438 69 L N 3.849 125.109 121.223 0.062 0.000 2.289 69 L HA 0.730 5.070 4.340 0.000 0.000 0.285 69 L C 0.854 177.755 176.870 0.053 0.000 1.049 69 L CA -0.768 54.060 54.840 -0.020 0.000 0.804 69 L CB 1.184 43.222 42.059 -0.034 0.000 1.195 69 L HN 0.720 nan 8.230 nan 0.000 0.428 70 T N -1.402 113.208 114.554 0.092 0.000 2.831 70 T HA 0.878 5.228 4.350 0.000 0.000 0.287 70 T C -0.360 174.475 174.700 0.224 0.000 1.070 70 T CA -0.576 61.604 62.100 0.133 0.000 1.010 70 T CB 1.932 70.854 68.868 0.090 0.000 1.264 70 T HN 0.745 nan 8.240 nan 0.000 0.532 71 S N 0.448 116.271 115.700 0.205 0.000 2.616 71 S HA 0.534 5.004 4.470 0.000 0.000 0.276 71 S C -1.170 173.531 174.600 0.168 0.000 1.159 71 S CA -0.800 57.520 58.200 0.200 0.000 1.000 71 S CB 1.062 nan 63.200 nan 0.000 1.117 71 S HN 0.864 nan 8.310 nan 0.000 0.464 72 D N 2.870 123.399 120.400 0.214 0.000 2.422 72 D HA 0.181 4.821 4.640 0.000 0.000 0.227 72 D C 1.451 177.800 176.300 0.082 0.000 1.190 72 D CA -0.396 53.694 54.000 0.151 0.000 0.905 72 D CB 0.991 41.918 40.800 0.211 0.000 1.034 72 D HN 0.454 nan 8.370 nan 0.000 0.507 73 K N 2.732 123.165 120.400 0.055 0.000 2.211 73 K HA -0.197 4.123 4.320 0.000 0.000 0.204 73 K C 1.320 177.926 176.600 0.010 0.000 1.047 73 K CA 1.693 57.995 56.287 0.025 0.000 0.935 73 K CB -0.477 32.037 32.500 0.023 0.000 0.728 73 K HN 0.387 nan 8.250 nan 0.000 0.452 74 S N 0.812 116.524 115.700 0.021 0.000 2.368 74 S HA -0.129 4.341 4.470 0.000 0.000 0.225 74 S C 1.988 176.591 174.600 0.005 0.000 1.030 74 S CA 1.504 59.711 58.200 0.012 0.000 0.999 74 S CB -0.607 62.605 63.200 0.020 0.000 0.844 74 S HN 0.522 nan 8.310 nan 0.000 0.459 75 S N -0.186 115.525 115.700 0.017 0.000 2.597 75 S HA 0.360 4.830 4.470 0.000 0.000 0.224 75 S C 0.745 175.328 174.600 -0.028 0.000 0.955 75 S CA 0.499 58.703 58.200 0.007 0.000 0.933 75 S CB -0.375 62.850 63.200 0.042 0.000 0.788 75 S HN 0.741 nan 8.310 nan 0.000 0.488 76 S N 0.048 115.722 115.700 -0.044 0.000 3.445 76 S HA -0.153 4.317 4.470 0.000 0.000 0.319 76 S C -0.005 174.533 174.600 -0.103 0.000 1.209 76 S CA 1.189 59.334 58.200 -0.093 0.000 0.934 76 S CB -1.867 61.255 63.200 -0.129 0.000 0.999 76 S HN 0.811 nan 8.310 nan 0.000 0.582 77 T N 1.572 116.074 114.554 -0.087 0.000 2.841 77 T HA 0.703 5.053 4.350 0.000 0.000 0.285 77 T C -0.175 174.392 174.700 -0.222 0.000 0.991 77 T CA 0.246 62.234 62.100 -0.188 0.000 0.966 77 T CB 1.643 70.353 68.868 -0.264 0.000 0.962 77 T HN 0.591 nan 8.240 nan 0.000 0.438 78 A N 3.371 126.083 122.820 -0.180 0.000 2.306 78 A HA 0.821 5.141 4.320 0.000 0.000 0.314 78 A C -1.326 176.194 177.584 -0.106 0.000 1.164 78 A CA -0.520 51.518 52.037 0.002 0.000 0.822 78 A CB 0.445 19.564 19.000 0.197 0.000 1.130 78 A HN 0.826 nan 8.150 nan 0.000 0.496 79 Y N 0.182 120.603 120.300 0.201 0.000 2.509 79 Y HA 0.651 5.201 4.550 0.000 0.000 0.341 79 Y C 0.100 175.850 175.900 -0.250 0.000 1.038 79 Y CA -0.724 57.406 58.100 0.051 0.000 1.089 79 Y CB 2.212 40.661 38.460 -0.018 0.000 1.241 79 Y HN 0.677 nan 8.280 nan 0.000 0.468 80 M N 2.768 122.088 119.600 -0.467 0.000 2.142 80 M HA 0.362 4.842 4.480 0.000 0.000 0.299 80 M C -1.152 174.904 176.300 -0.406 0.000 0.960 80 M CA -0.350 54.506 55.300 -0.739 0.000 0.920 80 M CB 1.412 33.068 32.600 -1.573 0.000 1.541 80 M HN 0.863 nan 8.290 nan 0.000 0.429 81 E N 4.564 124.602 120.200 -0.270 0.000 2.250 81 E HA 0.796 5.146 4.350 0.000 0.000 0.265 81 E C -1.765 174.706 176.600 -0.215 0.000 1.033 81 E CA -0.594 55.686 56.400 -0.201 0.000 0.888 81 E CB 1.342 30.959 29.700 -0.139 0.000 1.151 81 E HN 0.799 nan 8.360 nan 0.000 0.412 82 L N 1.291 122.511 121.223 -0.005 0.000 2.643 82 L HA 0.344 4.684 4.340 0.000 0.000 0.256 82 L C -0.686 176.192 176.870 0.014 0.000 0.931 82 L CA -0.640 54.208 54.840 0.013 0.000 0.895 82 L CB 2.299 44.369 42.059 0.019 0.000 1.430 82 L HN 0.820 nan 8.230 nan 0.000 0.419 83 T N -3.083 111.488 114.554 0.028 0.000 2.831 83 T HA 0.359 4.709 4.350 0.000 0.000 0.287 83 T C 0.727 175.449 174.700 0.038 0.000 1.070 83 T CA -0.222 61.891 62.100 0.021 0.000 1.010 83 T CB 1.724 70.600 68.868 0.013 0.000 1.264 83 T HN 0.342 nan 8.240 nan 0.000 0.532 84 S N 0.051 115.765 115.700 0.023 0.000 2.387 84 S HA -0.146 4.324 4.470 0.000 0.000 0.230 84 S C 1.798 176.429 174.600 0.052 0.000 1.035 84 S CA 1.768 59.985 58.200 0.029 0.000 1.014 84 S CB -0.649 62.556 63.200 0.007 0.000 0.836 84 S HN 0.762 nan 8.310 nan 0.000 0.466 85 E N 0.478 120.708 120.200 0.051 0.000 2.265 85 E HA -0.147 4.203 4.350 0.000 0.000 0.196 85 E C 0.926 177.596 176.600 0.118 0.000 0.996 85 E CA 0.954 57.395 56.400 0.068 0.000 0.832 85 E CB -0.182 29.547 29.700 0.049 0.000 0.756 85 E HN 0.545 nan 8.360 nan 0.000 0.491 86 D N 0.616 121.099 120.400 0.139 0.000 2.349 86 D HA 0.014 4.654 4.640 0.000 0.000 0.215 86 D C 0.125 176.578 176.300 0.255 0.000 1.016 86 D CA 0.244 54.383 54.000 0.230 0.000 0.870 86 D CB 0.209 41.124 40.800 0.192 0.000 0.917 86 D HN -0.123 nan 8.370 nan 0.000 0.524 87 S N 0.824 116.624 115.700 0.166 0.000 2.506 87 S HA 0.411 4.881 4.470 0.000 0.000 0.291 87 S C 0.268 174.929 174.600 0.101 0.000 1.230 87 S CA -0.241 58.050 58.200 0.151 0.000 1.107 87 S CB 0.612 63.883 63.200 0.118 0.000 0.942 87 S HN 0.334 nan 8.310 nan 0.000 0.502 88 A N 3.460 126.324 122.820 0.073 0.000 2.540 88 A HA 0.646 4.966 4.320 0.000 0.000 0.291 88 A C -1.088 176.396 177.584 -0.167 0.000 1.083 88 A CA -0.753 51.208 52.037 -0.127 0.000 0.650 88 A CB 0.667 19.438 19.000 -0.382 0.000 1.292 88 A HN 0.479 nan 8.150 nan 0.000 0.435 89 V N 0.684 120.454 119.914 -0.240 0.000 2.546 89 V HA 0.471 4.591 4.120 0.000 0.000 0.284 89 V C -1.058 174.760 176.094 -0.461 0.000 1.050 89 V CA 0.103 62.251 62.300 -0.255 0.000 0.981 89 V CB 0.563 32.236 31.823 -0.251 0.000 0.990 89 V HN 0.655 nan 8.190 nan 0.000 0.474 90 Y N 3.423 123.656 120.300 -0.112 0.000 2.376 90 Y HA 0.626 5.176 4.550 0.000 0.000 0.340 90 Y C -0.513 175.378 175.900 -0.015 0.000 0.965 90 Y CA -0.678 57.440 58.100 0.031 0.000 1.078 90 Y CB 1.654 40.202 38.460 0.146 0.000 1.193 90 Y HN 0.524 nan 8.280 nan 0.000 0.452 91 Y N 1.611 122.138 120.300 0.378 0.000 2.409 91 Y HA 0.517 5.067 4.550 0.000 0.000 0.339 91 Y C 0.227 176.107 175.900 -0.033 0.000 1.033 91 Y CA -1.390 56.850 58.100 0.234 0.000 1.094 91 Y CB 1.252 39.930 38.460 0.363 0.000 1.210 91 Y HN 0.725 nan 8.280 nan 0.000 0.456 92 c N 1.441 119.873 118.600 -0.281 0.000 2.401 92 c HA 0.935 5.505 4.570 0.000 0.000 0.365 92 c C -0.420 173.388 174.090 -0.471 0.000 1.250 92 c CA -0.965 54.817 56.329 -0.912 0.000 2.131 92 c CB -0.121 41.568 42.510 -1.368 0.000 2.445 92 c HN 0.580 nan 8.230 nan 0.000 0.550 93 V N 3.770 123.376 119.914 -0.513 0.000 2.623 93 V HA 0.495 4.615 4.120 0.000 0.000 0.304 93 V C 0.079 176.017 176.094 -0.261 0.000 1.054 93 V CA -0.553 61.439 62.300 -0.513 0.000 0.882 93 V CB 1.315 32.541 31.823 -0.995 0.000 1.002 93 V HN 1.004 nan 8.190 nan 0.000 0.424 94 R N 2.120 122.502 120.500 -0.198 0.000 2.489 94 R HA 0.451 4.791 4.340 0.000 0.000 0.287 94 R C 0.630 176.913 176.300 -0.027 0.000 1.053 94 R CA 0.314 56.343 56.100 -0.118 0.000 1.036 94 R CB 0.850 31.011 30.300 -0.233 0.000 0.966 94 R HN 1.020 nan 8.270 nan 0.000 0.432 95 G N 1.740 110.594 108.800 0.090 0.000 2.537 95 G HA2 0.374 4.334 3.960 0.000 0.000 0.273 95 G HA3 0.374 4.334 3.960 0.000 0.000 0.273 95 G C -0.066 174.882 174.900 0.080 0.000 1.189 95 G CA -0.438 44.764 45.100 0.170 0.000 0.881 95 G HN 0.737 nan 8.290 nan 0.000 0.535 96 G N -1.933 106.903 108.800 0.060 0.000 2.588 96 G HA2 0.596 4.556 3.960 0.000 0.000 0.278 96 G HA3 0.596 4.556 3.960 0.000 0.000 0.278 96 G C -0.166 174.815 174.900 0.136 0.000 1.307 96 G CA 0.308 45.452 45.100 0.073 0.000 1.016 96 G HN 1.090 nan 8.290 nan 0.000 0.503 97 Y N -2.135 118.244 120.300 0.132 0.000 2.565 97 Y HA 0.627 5.177 4.550 0.000 0.000 0.325 97 Y C 2.088 177.988 175.900 -0.000 0.000 1.221 97 Y CA 0.406 58.541 58.100 0.057 0.000 1.316 97 Y CB -0.466 38.041 38.460 0.078 0.000 1.404 97 Y HN 1.047 nan 8.280 nan 0.000 0.527 98 R N 0.226 120.705 120.500 -0.034 0.000 2.159 98 R HA -0.186 4.154 4.340 0.000 0.000 0.249 98 R C 1.157 177.447 176.300 -0.017 0.000 1.136 98 R CA 3.314 59.395 56.100 -0.031 0.000 0.951 98 R CB -2.777 27.502 30.300 -0.036 0.000 0.876 98 R HN 1.440 nan 8.270 nan 0.000 0.440 99 P HA -0.180 nan 4.420 nan 0.000 0.222 99 P C 0.985 178.279 177.300 -0.010 0.000 1.147 99 P CA 2.269 65.366 63.100 -0.005 0.000 0.958 99 P CB -0.400 31.304 31.700 0.005 0.000 0.788 100 M N 0.043 119.524 119.600 -0.200 0.000 2.200 100 M HA 0.260 4.740 4.480 0.000 0.000 0.355 100 M C 0.685 176.883 176.300 -0.171 0.000 1.283 100 M CA 0.654 55.807 55.300 -0.246 0.000 1.124 100 M CB 1.025 33.356 32.600 -0.447 0.000 1.625 100 M HN 0.351 nan 8.290 nan 0.000 0.463 101 D N 1.053 121.340 120.400 -0.189 0.000 3.208 101 D HA 0.036 4.676 4.640 0.000 0.000 0.281 101 D C -0.444 175.707 176.300 -0.249 0.000 1.328 101 D CA 0.537 54.398 54.000 -0.231 0.000 1.102 101 D CB -0.081 40.525 40.800 -0.323 0.000 1.267 101 D HN 0.469 nan 8.370 nan 0.000 0.405 102 Y N 0.030 120.261 120.300 -0.116 0.000 2.341 102 Y HA 0.429 4.979 4.550 0.000 0.000 0.340 102 Y C -0.397 175.461 175.900 -0.071 0.000 0.997 102 Y CA -1.104 56.974 58.100 -0.036 0.000 1.149 102 Y CB 0.753 39.144 38.460 -0.114 0.000 1.171 102 Y HN -0.053 nan 8.280 nan 0.000 0.494 103 W N 1.636 122.949 121.300 0.022 0.000 2.436 103 W HA 0.635 5.295 4.660 0.000 0.000 0.347 103 W C 0.649 177.200 176.519 0.053 0.000 1.136 103 W CA -0.788 56.552 57.345 -0.008 0.000 1.286 103 W CB 0.816 30.209 29.460 -0.111 0.000 1.253 103 W HN 0.639 nan 8.180 nan 0.000 0.617 104 G N 0.622 109.600 108.800 0.297 0.000 2.525 104 G HA2 0.191 4.151 3.960 0.000 0.000 0.287 104 G HA3 0.191 4.151 3.960 0.000 0.000 0.287 104 G C 0.615 175.719 174.900 0.339 0.000 1.350 104 G CA -0.356 44.885 45.100 0.235 0.000 1.039 104 G HN 0.502 nan 8.290 nan 0.000 0.513 105 Q N -0.496 119.444 119.800 0.232 0.000 2.311 105 Q HA 0.258 4.598 4.340 0.000 0.000 0.203 105 Q C 0.862 176.991 176.000 0.214 0.000 0.954 105 Q CA 1.279 57.212 55.803 0.216 0.000 0.885 105 Q CB -0.311 28.499 28.738 0.120 0.000 0.963 105 Q HN 1.825 nan 8.270 nan 0.000 0.471 106 G N -0.225 108.661 108.800 0.144 0.000 2.619 106 G HA2 -0.101 3.859 3.960 0.000 0.000 0.686 106 G HA3 -0.101 3.859 3.960 0.000 0.000 0.686 106 G C -1.040 173.840 174.900 -0.033 0.000 1.256 106 G CA -0.300 44.714 45.100 -0.144 0.000 0.826 106 G HN 0.220 nan 8.290 nan 0.000 0.619 107 T N 0.533 115.075 114.554 -0.020 0.000 2.949 107 T HA 0.611 4.961 4.350 0.000 0.000 0.300 107 T C 0.116 174.871 174.700 0.091 0.000 0.988 107 T CA 0.320 62.464 62.100 0.073 0.000 0.993 107 T CB 1.531 70.491 68.868 0.153 0.000 0.984 107 T HN 1.280 nan 8.240 nan 0.000 0.442 108 S N 2.752 118.491 115.700 0.065 0.000 2.545 108 S HA 0.602 5.072 4.470 0.000 0.000 0.275 108 S C -0.288 174.392 174.600 0.134 0.000 1.299 108 S CA -0.418 57.829 58.200 0.078 0.000 1.048 108 S CB 0.240 63.466 63.200 0.044 0.000 0.938 108 S HN 0.490 nan 8.310 nan 0.000 0.496 109 V N 5.039 125.065 119.914 0.186 0.000 2.531 109 V HA 0.492 4.612 4.120 0.000 0.000 0.301 109 V C -0.218 175.988 176.094 0.187 0.000 1.034 109 V CA -0.652 61.768 62.300 0.200 0.000 0.865 109 V CB 1.997 33.989 31.823 0.281 0.000 0.995 109 V HN 0.964 nan 8.190 nan 0.000 0.424 110 T N 4.072 118.733 114.554 0.178 0.000 2.824 110 T HA 0.598 4.948 4.350 0.000 0.000 0.282 110 T C -0.548 174.268 174.700 0.193 0.000 0.993 110 T CA -0.452 61.773 62.100 0.207 0.000 0.967 110 T CB 1.843 70.872 68.868 0.268 0.000 0.960 110 T HN 0.319 nan 8.240 nan 0.000 0.441 111 V N 2.929 122.932 119.914 0.149 0.000 2.357 111 V HA 0.791 4.911 4.120 0.000 0.000 0.284 111 V C -0.052 176.065 176.094 0.039 0.000 1.018 111 V CA -0.375 61.978 62.300 0.089 0.000 0.841 111 V CB 1.313 33.175 31.823 0.065 0.000 0.991 111 V HN 0.937 nan 8.190 nan 0.000 0.437 112 S N 2.571 118.261 115.700 -0.015 0.000 2.552 112 S HA 0.361 4.831 4.470 0.000 0.000 0.272 112 S C 0.591 175.065 174.600 -0.210 0.000 1.150 112 S CA 0.144 58.241 58.200 -0.173 0.000 0.849 112 S CB 2.135 65.103 63.200 -0.387 0.000 1.113 112 S HN 0.953 nan 8.310 nan 0.000 0.458 113 S N 1.991 117.553 115.700 -0.231 0.000 2.575 113 S HA 0.491 4.961 4.470 0.000 0.000 0.215 113 S C 0.689 175.140 174.600 -0.248 0.000 0.966 113 S CA 0.187 58.277 58.200 -0.183 0.000 0.911 113 S CB -0.119 63.005 63.200 -0.127 0.000 0.780 113 S HN 1.068 nan 8.310 nan 0.000 0.514 114 A N 1.542 124.083 122.820 -0.464 0.000 2.316 114 A HA 0.643 4.963 4.320 0.000 0.000 0.284 114 A C 0.093 177.458 177.584 -0.364 0.000 1.115 114 A CA -0.715 51.035 52.037 -0.479 0.000 0.812 114 A CB 0.538 19.108 19.000 -0.717 0.000 1.064 114 A HN 0.518 nan 8.150 nan 0.000 0.489 115 K N 0.187 120.521 120.400 -0.109 0.000 2.177 115 K HA 0.468 4.788 4.320 0.000 0.000 0.238 115 K C -0.158 176.582 176.600 0.234 0.000 1.015 115 K CA -0.489 55.838 56.287 0.067 0.000 0.922 115 K CB 0.523 33.056 32.500 0.055 0.000 1.127 115 K HN 0.599 nan 8.250 nan 0.000 0.469 116 T N 2.118 116.842 114.554 0.284 0.000 2.822 116 T HA 0.021 4.371 4.350 0.000 0.000 0.288 116 T C -0.422 174.436 174.700 0.263 0.000 0.991 116 T CA 0.479 62.766 62.100 0.312 0.000 1.176 116 T CB -0.192 68.788 68.868 0.187 0.000 0.951 116 T HN 0.421 nan 8.240 nan 0.000 0.526 117 T N 6.764 121.523 114.554 0.341 0.000 2.928 117 T HA 0.462 4.812 4.350 0.000 0.000 0.296 117 T C -2.601 172.262 174.700 0.273 0.000 1.000 117 T CA -1.214 61.037 62.100 0.251 0.000 0.989 117 T CB 2.128 71.119 68.868 0.205 0.000 1.005 117 T HN 0.291 nan 8.240 nan 0.000 0.442 118 P HA 0.360 nan 4.420 nan 0.000 0.277 118 P C -2.777 174.535 177.300 0.020 0.000 1.240 118 P CA -1.820 61.365 63.100 0.140 0.000 0.798 118 P CB -0.115 31.655 31.700 0.118 0.000 0.979 119 P HA 0.146 nan 4.420 nan 0.000 0.278 119 P C -0.425 176.806 177.300 -0.116 0.000 1.238 119 P CA -0.098 62.947 63.100 -0.091 0.000 0.794 119 P CB 0.580 32.117 31.700 -0.271 0.000 0.955 120 S N 0.822 116.429 115.700 -0.154 0.000 2.537 120 S HA 0.366 4.836 4.470 0.000 0.000 0.275 120 S C -0.011 174.263 174.600 -0.544 0.000 1.272 120 S CA -0.520 57.466 58.200 -0.357 0.000 1.050 120 S CB 0.568 63.518 63.200 -0.416 0.000 0.961 120 S HN 0.216 nan 8.310 nan 0.000 0.496 121 V N 4.362 123.950 119.914 -0.545 0.000 2.407 121 V HA 0.402 4.522 4.120 0.000 0.000 0.291 121 V C -1.282 174.605 176.094 -0.345 0.000 1.018 121 V CA -0.635 61.432 62.300 -0.389 0.000 0.842 121 V CB 0.590 32.286 31.823 -0.211 0.000 0.996 121 V HN 0.858 nan 8.190 nan 0.000 0.426 122 Y N 6.050 126.364 120.300 0.023 0.000 2.364 122 Y HA 0.516 5.066 4.550 0.000 0.000 0.340 122 Y C -2.145 173.785 175.900 0.050 0.000 0.975 122 Y CA -2.805 55.317 58.100 0.037 0.000 1.089 122 Y CB 2.608 41.093 38.460 0.041 0.000 1.192 122 Y HN 0.432 nan 8.280 nan 0.000 0.454 123 P HA 0.179 nan 4.420 nan 0.000 0.279 123 P C -0.952 176.444 177.300 0.161 0.000 1.239 123 P CA -0.190 63.015 63.100 0.175 0.000 0.789 123 P CB 1.463 33.262 31.700 0.164 0.000 0.933 124 L N 2.395 123.705 121.223 0.145 0.000 2.313 124 L HA 0.564 4.904 4.340 0.000 0.000 0.273 124 L C 0.520 177.413 176.870 0.039 0.000 1.028 124 L CA -0.688 54.208 54.840 0.093 0.000 0.871 124 L CB 1.006 43.120 42.059 0.092 0.000 1.242 124 L HN 0.364 nan 8.230 nan 0.000 0.434 125 A N 4.888 127.746 122.820 0.064 0.000 2.312 125 A HA 0.855 5.175 4.320 0.000 0.000 0.328 125 A C -2.317 175.304 177.584 0.062 0.000 1.158 125 A CA -1.419 50.659 52.037 0.069 0.000 0.821 125 A CB 0.449 19.578 19.000 0.215 0.000 1.170 125 A HN 0.405 nan 8.150 nan 0.000 0.490 126 P HA 0.170 nan 4.420 nan 0.000 0.268 126 P C 0.785 178.141 177.300 0.092 0.000 1.204 126 P CA 0.389 63.525 63.100 0.060 0.000 0.768 126 P CB 0.921 32.663 31.700 0.069 0.000 0.842 127 G N 1.780 110.616 108.800 0.060 0.000 2.586 127 G HA2 0.298 4.258 3.960 0.000 0.000 0.199 127 G HA3 0.298 4.258 3.960 0.000 0.000 0.199 127 G C 0.749 175.681 174.900 0.054 0.000 1.614 127 G CA 0.711 45.844 45.100 0.054 0.000 0.921 127 G HN 0.739 nan 8.290 nan 0.000 0.428 134 S N 0.419 116.129 115.700 0.017 0.000 2.453 134 S HA 0.119 4.589 4.470 0.000 0.000 0.231 134 S C 0.417 175.026 174.600 0.014 0.000 1.005 134 S CA 0.680 58.889 58.200 0.016 0.000 0.949 134 S CB -0.011 63.194 63.200 0.009 0.000 0.774 134 S HN 0.462 nan 8.310 nan 0.000 0.510 135 M N 1.632 121.237 119.600 0.009 0.000 2.327 135 M HA 0.535 5.015 4.480 0.000 0.000 0.298 135 M C -1.231 175.065 176.300 -0.006 0.000 1.065 135 M CA -0.679 54.619 55.300 -0.004 0.000 0.916 135 M CB 1.829 34.417 32.600 -0.019 0.000 1.630 135 M HN 0.017 nan 8.290 nan 0.000 0.442 136 V N 2.656 122.560 119.914 -0.017 0.000 2.513 136 V HA 0.648 4.768 4.120 0.000 0.000 0.299 136 V C -0.467 175.541 176.094 -0.143 0.000 1.035 136 V CA -0.007 62.266 62.300 -0.046 0.000 0.889 136 V CB 2.131 33.965 31.823 0.018 0.000 0.988 136 V HN 0.946 nan 8.190 nan 0.000 0.440 137 T N 8.155 122.616 114.554 -0.155 0.000 2.795 137 T HA 0.644 4.994 4.350 0.000 0.000 0.282 137 T C -0.302 174.225 174.700 -0.287 0.000 0.980 137 T CA -0.103 61.876 62.100 -0.200 0.000 1.012 137 T CB 0.869 69.673 68.868 -0.107 0.000 0.936 137 T HN 0.538 nan 8.240 nan 0.000 0.457 138 L N 1.592 122.581 121.223 -0.390 0.000 2.260 138 L HA 1.010 5.350 4.340 0.000 0.000 0.265 138 L C 0.634 177.363 176.870 -0.234 0.000 1.015 138 L CA -1.074 53.526 54.840 -0.401 0.000 0.826 138 L CB 1.885 43.563 42.059 -0.635 0.000 1.373 138 L HN 0.804 nan 8.230 nan 0.000 0.450 139 G N -1.127 107.667 108.800 -0.011 0.000 2.451 139 G HA2 0.503 4.463 3.960 0.000 0.000 0.292 139 G HA3 0.503 4.463 3.960 0.000 0.000 0.292 139 G C -2.301 172.854 174.900 0.424 0.000 1.427 139 G CA -0.399 44.857 45.100 0.259 0.000 0.792 139 G HN 0.588 nan 8.290 nan 0.000 0.498 140 c N -0.245 118.603 118.600 0.413 0.000 2.547 140 c HA 0.708 5.278 4.570 0.000 0.000 0.313 140 c C -0.385 173.808 174.090 0.172 0.000 1.191 140 c CA -0.593 55.859 56.329 0.206 0.000 1.474 140 c CB 0.813 43.325 42.510 0.002 0.000 2.081 140 c HN 0.796 nan 8.230 nan 0.000 0.476 141 L N 4.483 125.801 121.223 0.158 0.000 2.265 141 L HA 0.679 5.019 4.340 0.000 0.000 0.289 141 L C -0.589 176.333 176.870 0.087 0.000 1.033 141 L CA 0.216 55.153 54.840 0.162 0.000 0.814 141 L CB 1.034 43.233 42.059 0.232 0.000 1.203 141 L HN 0.526 nan 8.230 nan 0.000 0.423 142 V N 5.706 125.667 119.914 0.078 0.000 2.328 142 V HA 0.487 4.607 4.120 0.000 0.000 0.278 142 V C -0.036 176.151 176.094 0.154 0.000 1.021 142 V CA -0.627 61.685 62.300 0.021 0.000 0.838 142 V CB 1.025 32.827 31.823 -0.035 0.000 0.999 142 V HN 0.762 nan 8.190 nan 0.000 0.447 143 K N 3.051 123.506 120.400 0.092 0.000 2.375 143 K HA 0.664 4.984 4.320 0.000 0.000 0.249 143 K C 0.656 177.343 176.600 0.146 0.000 0.942 143 K CA 0.114 56.491 56.287 0.149 0.000 0.806 143 K CB 1.828 34.433 32.500 0.175 0.000 1.227 143 K HN 0.869 nan 8.250 nan 0.000 0.430 144 G N 2.586 111.453 108.800 0.112 0.000 2.246 144 G HA2 -0.276 3.684 3.960 0.000 0.000 0.273 144 G HA3 -0.276 3.684 3.960 0.000 0.000 0.273 144 G C -0.649 174.320 174.900 0.116 0.000 1.055 144 G CA 0.998 46.141 45.100 0.072 0.000 0.851 144 G HN 0.605 nan 8.290 nan 0.000 0.500 145 Y N -2.114 118.216 120.300 0.049 0.000 2.534 145 Y HA 0.882 5.432 4.550 0.000 0.000 0.329 145 Y C -0.357 175.706 175.900 0.272 0.000 1.154 145 Y CA -3.068 55.039 58.100 0.012 0.000 1.192 145 Y CB 1.363 39.640 38.460 -0.305 0.000 1.275 145 Y HN 0.417 nan 8.280 nan 0.000 0.491 146 F N 2.712 122.824 119.950 0.270 0.000 2.654 146 F HA 0.580 5.107 4.527 0.000 0.000 0.314 146 F C -3.019 173.043 175.800 0.437 0.000 1.116 146 F CA -2.088 56.112 58.000 0.335 0.000 1.017 146 F CB 2.195 41.298 39.000 0.171 0.000 1.285 146 F HN 0.463 nan 8.300 nan 0.000 0.448 147 P HA 0.244 nan 4.420 nan 0.000 0.310 147 P C -0.892 176.374 177.300 -0.056 0.000 1.309 147 P CA -0.279 62.385 63.100 -0.725 0.000 0.769 147 P CB 1.041 32.225 31.700 -0.859 0.000 1.327 148 E N 0.190 120.202 120.200 -0.314 0.000 2.422 148 E HA 0.155 4.505 4.350 0.000 0.000 0.260 148 E C -1.716 174.829 176.600 -0.092 0.000 1.108 148 E CA -0.620 55.649 56.400 -0.219 0.000 0.943 148 E CB -0.394 29.039 29.700 -0.446 0.000 0.961 148 E HN 0.427 nan 8.360 nan 0.000 0.443 149 P HA 0.280 nan 4.420 nan 0.000 0.287 149 P C -0.844 176.457 177.300 0.003 0.000 1.292 149 P CA -0.633 62.449 63.100 -0.031 0.000 0.879 149 P CB 1.232 32.899 31.700 -0.054 0.000 1.214 150 V N -2.479 117.367 119.914 -0.114 0.000 2.769 150 V HA 0.871 4.991 4.120 0.000 0.000 0.312 150 V C -0.209 175.804 176.094 -0.135 0.000 1.058 150 V CA -0.606 61.572 62.300 -0.203 0.000 0.952 150 V CB 1.200 32.699 31.823 -0.541 0.000 1.019 150 V HN 0.783 nan 8.190 nan 0.000 0.445 151 T N 0.615 115.096 114.554 -0.121 0.000 2.855 151 T HA 0.819 5.169 4.350 0.000 0.000 0.281 151 T C -0.613 174.013 174.700 -0.125 0.000 1.007 151 T CA -0.699 61.343 62.100 -0.096 0.000 1.009 151 T CB 1.515 70.338 68.868 -0.075 0.000 0.983 151 T HN 0.948 nan 8.240 nan 0.000 0.455 152 V N 2.977 122.824 119.914 -0.110 0.000 2.588 152 V HA 0.785 4.905 4.120 0.000 0.000 0.304 152 V C 0.405 176.413 176.094 -0.142 0.000 1.042 152 V CA -0.709 61.489 62.300 -0.170 0.000 0.877 152 V CB 1.672 33.405 31.823 -0.150 0.000 0.996 152 V HN 1.327 nan 8.190 nan 0.000 0.425 153 T N -0.140 114.280 114.554 -0.224 0.000 2.864 153 T HA 0.769 5.119 4.350 0.000 0.000 0.289 153 T C -1.525 172.987 174.700 -0.312 0.000 1.082 153 T CA -0.768 61.255 62.100 -0.128 0.000 1.009 153 T CB 2.021 70.860 68.868 -0.049 0.000 1.234 153 T HN 0.461 nan 8.240 nan 0.000 0.526 154 W N 0.543 121.828 121.300 -0.026 0.000 2.739 154 W HA 0.547 5.207 4.660 0.000 0.000 0.331 154 W C -0.229 176.283 176.519 -0.012 0.000 1.049 154 W CA -0.464 56.869 57.345 -0.020 0.000 1.234 154 W CB 1.068 30.510 29.460 -0.031 0.000 1.404 154 W HN 0.812 nan 8.180 nan 0.000 0.477 155 N N 1.844 120.669 118.700 0.208 0.000 2.714 155 N HA -0.242 4.498 4.740 0.000 0.000 0.252 155 N C 0.172 175.725 175.510 0.072 0.000 1.014 155 N CA 1.694 54.819 53.050 0.125 0.000 0.735 155 N CB -1.634 36.935 38.487 0.136 0.000 0.924 155 N HN 0.527 nan 8.380 nan 0.000 0.540 156 S N -2.970 112.751 115.700 0.035 0.000 3.587 156 S HA -0.139 4.331 4.470 0.000 0.000 0.337 156 S C 1.434 176.046 174.600 0.020 0.000 1.119 156 S CA 1.716 59.922 58.200 0.010 0.000 0.976 156 S CB -1.481 61.725 63.200 0.009 0.000 0.922 156 S HN 1.596 nan 8.310 nan 0.000 0.503 157 G N -0.240 108.585 108.800 0.041 0.000 2.284 157 G HA2 -0.342 3.618 3.960 0.000 0.000 0.230 157 G HA3 -0.342 3.618 3.960 0.000 0.000 0.230 157 G C 0.897 175.826 174.900 0.049 0.000 1.021 157 G CA 0.701 45.826 45.100 0.042 0.000 0.619 157 G HN 1.663 nan 8.290 nan 0.000 0.510 158 S N -0.318 115.412 115.700 0.050 0.000 2.555 158 S HA 0.375 4.845 4.470 0.000 0.000 0.230 158 S C 0.963 175.590 174.600 0.045 0.000 0.978 158 S CA 0.679 58.904 58.200 0.041 0.000 0.934 158 S CB 0.233 63.455 63.200 0.037 0.000 0.766 158 S HN 0.640 nan 8.310 nan 0.000 0.533 159 L N 2.595 123.861 121.223 0.072 0.000 2.313 159 L HA 0.375 4.715 4.340 0.000 0.000 0.273 159 L C 0.399 177.298 176.870 0.049 0.000 1.028 159 L CA -0.282 54.591 54.840 0.054 0.000 0.871 159 L CB 1.311 43.423 42.059 0.088 0.000 1.242 159 L HN 0.402 nan 8.230 nan 0.000 0.434 160 S N -0.742 114.960 115.700 0.004 0.000 2.575 160 S HA 0.156 4.626 4.470 0.000 0.000 0.230 160 S C 0.777 175.339 174.600 -0.063 0.000 1.062 160 S CA -0.326 57.869 58.200 -0.009 0.000 0.913 160 S CB 0.463 63.663 63.200 0.001 0.000 0.837 160 S HN 0.421 nan 8.310 nan 0.000 0.487 161 S N 1.456 117.111 115.700 -0.074 0.000 2.564 161 S HA 0.511 4.981 4.470 0.000 0.000 0.278 161 S C 1.209 175.707 174.600 -0.170 0.000 1.333 161 S CA 0.483 58.620 58.200 -0.105 0.000 1.048 161 S CB 0.579 63.733 63.200 -0.077 0.000 0.900 161 S HN 1.135 nan 8.310 nan 0.000 0.505 162 G N 1.592 110.260 108.800 -0.221 0.000 2.153 162 G HA2 -0.215 3.745 3.960 0.000 0.000 0.252 162 G HA3 -0.215 3.745 3.960 0.000 0.000 0.252 162 G C -0.046 174.589 174.900 -0.443 0.000 0.994 162 G CA 0.078 44.994 45.100 -0.308 0.000 0.698 162 G HN 0.685 nan 8.290 nan 0.000 0.521 163 V N 0.378 120.038 119.914 -0.424 0.000 2.427 163 V HA 0.597 4.717 4.120 0.000 0.000 0.286 163 V C 0.086 175.919 176.094 -0.436 0.000 1.034 163 V CA -0.621 61.462 62.300 -0.361 0.000 0.893 163 V CB 1.496 33.234 31.823 -0.141 0.000 0.982 163 V HN 0.414 nan 8.190 nan 0.000 0.452 164 H N 1.605 120.591 119.070 -0.139 0.000 2.800 164 H HA 0.463 5.019 4.556 0.000 0.000 0.322 164 H C -0.478 174.659 175.328 -0.318 0.000 0.979 164 H CA -0.451 55.414 56.048 -0.305 0.000 1.277 164 H CB 1.516 31.020 29.762 -0.429 0.000 1.484 164 H HN 0.601 nan 8.280 nan 0.000 0.512 165 T N 4.614 119.078 114.554 -0.150 0.000 2.756 165 T HA 0.250 4.600 4.350 0.000 0.000 0.290 165 T C -0.263 174.357 174.700 -0.134 0.000 0.985 165 T CA -0.587 61.491 62.100 -0.037 0.000 0.955 165 T CB 0.077 68.973 68.868 0.046 0.000 0.930 165 T HN 0.228 nan 8.240 nan 0.000 0.451 166 F N 3.637 123.649 119.950 0.104 0.000 2.375 166 F HA 0.409 4.936 4.527 0.000 0.000 0.333 166 F C -1.649 174.194 175.800 0.072 0.000 1.104 166 F CA -2.501 55.545 58.000 0.077 0.000 1.149 166 F CB 0.092 39.135 39.000 0.071 0.000 1.190 166 F HN 0.329 nan 8.300 nan 0.000 0.533 167 P HA 0.102 nan 4.420 nan 0.000 0.266 167 P C -0.819 176.589 177.300 0.180 0.000 1.195 167 P CA -0.217 62.979 63.100 0.160 0.000 0.768 167 P CB 0.361 32.139 31.700 0.131 0.000 0.838 168 A N 2.936 125.849 122.820 0.154 0.000 2.407 168 A HA 0.398 4.718 4.320 0.000 0.000 0.248 168 A C -0.195 177.521 177.584 0.221 0.000 1.082 168 A CA -0.118 52.036 52.037 0.195 0.000 0.785 168 A CB 0.142 19.232 19.000 0.150 0.000 1.020 168 A HN 0.381 nan 8.150 nan 0.000 0.489 169 V N 2.395 122.442 119.914 0.221 0.000 2.604 169 V HA 0.378 4.498 4.120 0.000 0.000 0.305 169 V C -0.520 175.639 176.094 0.109 0.000 1.043 169 V CA -0.500 61.896 62.300 0.161 0.000 0.888 169 V CB 1.490 33.363 31.823 0.084 0.000 0.995 169 V HN 0.789 nan 8.190 nan 0.000 0.429 170 L N 4.549 125.774 121.223 0.003 0.000 2.259 170 L HA 0.543 4.883 4.340 0.000 0.000 0.288 170 L C -0.223 176.546 176.870 -0.168 0.000 1.051 170 L CA 0.611 55.285 54.840 -0.276 0.000 0.824 170 L CB 0.855 42.669 42.059 -0.409 0.000 1.206 170 L HN 0.798 nan 8.230 nan 0.000 0.429 171 Q N 2.755 122.462 119.800 -0.156 0.000 2.340 171 Q HA 0.451 4.791 4.340 0.000 0.000 0.268 171 Q C -0.128 175.803 176.000 -0.116 0.000 1.031 171 Q CA -0.355 55.386 55.803 -0.104 0.000 0.804 171 Q CB 1.702 30.406 28.738 -0.057 0.000 1.286 171 Q HN 0.795 nan 8.270 nan 0.000 0.448 172 S N 3.591 119.231 115.700 -0.101 0.000 3.405 172 S HA -0.230 4.240 4.470 0.000 0.000 0.373 172 S C -0.097 174.419 174.600 -0.140 0.000 0.939 172 S CA 0.878 59.018 58.200 -0.100 0.000 1.295 172 S CB -1.354 61.804 63.200 -0.070 0.000 0.919 172 S HN 1.066 nan 8.310 nan 0.000 0.535 173 D N -1.593 118.695 120.400 -0.186 0.000 2.705 173 D HA -0.196 4.444 4.640 0.000 0.000 0.187 173 D C 0.090 176.204 176.300 -0.310 0.000 1.015 173 D CA 1.932 55.773 54.000 -0.264 0.000 1.030 173 D CB -0.935 39.712 40.800 -0.255 0.000 1.100 173 D HN 0.706 nan 8.370 nan 0.000 0.439 174 L N -0.318 120.753 121.223 -0.254 0.000 2.333 174 L HA 0.507 4.847 4.340 0.000 0.000 0.263 174 L C -0.085 176.580 176.870 -0.343 0.000 1.014 174 L CA -1.038 53.673 54.840 -0.215 0.000 0.820 174 L CB 1.405 43.405 42.059 -0.098 0.000 1.352 174 L HN -0.195 nan 8.230 nan 0.000 0.421 175 Y N -0.214 119.893 120.300 -0.323 0.000 2.320 175 Y HA 0.461 5.011 4.550 0.000 0.000 0.324 175 Y C 0.276 175.917 175.900 -0.432 0.000 1.190 175 Y CA -0.137 57.646 58.100 -0.529 0.000 1.215 175 Y CB 1.966 39.768 38.460 -1.097 0.000 1.221 175 Y HN 0.381 nan 8.280 nan 0.000 0.486 176 T N 4.432 118.999 114.554 0.022 0.000 2.971 176 T HA 0.539 4.889 4.350 0.000 0.000 0.304 176 T C -1.515 173.308 174.700 0.206 0.000 1.038 176 T CA -0.668 61.513 62.100 0.134 0.000 1.007 176 T CB 1.040 69.959 68.868 0.086 0.000 1.055 176 T HN 0.563 nan 8.240 nan 0.000 0.451 177 L N 2.490 123.874 121.223 0.268 0.000 2.376 177 L HA 0.949 5.289 4.340 0.000 0.000 0.258 177 L C -0.851 176.143 176.870 0.207 0.000 1.013 177 L CA -0.471 54.518 54.840 0.248 0.000 0.822 177 L CB 2.146 44.380 42.059 0.292 0.000 1.388 177 L HN 0.781 nan 8.230 nan 0.000 0.413 178 S N 1.067 116.915 115.700 0.246 0.000 2.627 178 S HA 0.819 5.289 4.470 0.000 0.000 0.283 178 S C -1.005 173.843 174.600 0.413 0.000 1.127 178 S CA -0.615 57.746 58.200 0.268 0.000 0.863 178 S CB 1.767 65.074 63.200 0.178 0.000 1.121 178 S HN 0.790 nan 8.310 nan 0.000 0.479 179 S N 0.633 116.571 115.700 0.396 0.000 2.572 179 S HA 0.730 5.200 4.470 0.000 0.000 0.274 179 S C -0.880 174.001 174.600 0.468 0.000 1.150 179 S CA -0.349 58.123 58.200 0.453 0.000 0.944 179 S CB 1.217 64.681 63.200 0.440 0.000 1.071 179 S HN 1.466 nan 8.310 nan 0.000 0.479 180 S N 2.640 118.535 115.700 0.325 0.000 2.607 180 S HA 0.894 5.364 4.470 0.000 0.000 0.303 180 S C -0.857 173.583 174.600 -0.266 0.000 1.086 180 S CA -0.753 57.494 58.200 0.079 0.000 0.995 180 S CB 1.677 64.964 63.200 0.145 0.000 1.084 180 S HN 1.123 nan 8.310 nan 0.000 0.507 181 V N 1.291 120.863 119.914 -0.570 0.000 2.733 181 V HA 0.652 4.772 4.120 0.000 0.000 0.306 181 V C -1.141 174.657 176.094 -0.493 0.000 1.084 181 V CA -0.154 61.711 62.300 -0.726 0.000 0.905 181 V CB 2.201 33.191 31.823 -1.389 0.000 1.010 181 V HN 1.136 nan 8.190 nan 0.000 0.424 182 T N 6.342 120.687 114.554 -0.349 0.000 2.770 182 T HA 0.692 5.042 4.350 0.000 0.000 0.283 182 T C -0.461 174.119 174.700 -0.200 0.000 0.988 182 T CA -0.278 61.679 62.100 -0.237 0.000 0.957 182 T CB 1.246 70.021 68.868 -0.154 0.000 0.930 182 T HN 1.085 nan 8.240 nan 0.000 0.443 183 V N 1.620 121.437 119.914 -0.163 0.000 3.040 183 V HA 0.792 4.912 4.120 0.000 0.000 0.312 183 V C -3.052 173.025 176.094 -0.028 0.000 1.115 183 V CA -3.471 58.775 62.300 -0.090 0.000 0.998 183 V CB 1.633 33.415 31.823 -0.068 0.000 1.042 183 V HN 0.448 nan 8.190 nan 0.000 0.433 184 P HA 0.227 nan 4.420 nan 0.000 0.265 184 P C 0.729 178.066 177.300 0.062 0.000 1.193 184 P CA 0.307 63.421 63.100 0.022 0.000 0.765 184 P CB 0.830 32.542 31.700 0.019 0.000 0.823 185 S N 1.333 117.071 115.700 0.063 0.000 2.469 185 S HA -0.125 4.345 4.470 0.000 0.000 0.238 185 S C 1.724 176.375 174.600 0.084 0.000 0.998 185 S CA 1.489 59.748 58.200 0.098 0.000 0.957 185 S CB -0.706 62.541 63.200 0.077 0.000 0.764 185 S HN 0.660 nan 8.310 nan 0.000 0.514 186 S N 1.219 116.952 115.700 0.055 0.000 2.547 186 S HA -0.082 4.388 4.470 0.000 0.000 0.235 186 S C 1.645 176.271 174.600 0.044 0.000 0.980 186 S CA 1.183 59.406 58.200 0.039 0.000 0.941 186 S CB -0.607 62.609 63.200 0.026 0.000 0.763 186 S HN 0.716 nan 8.310 nan 0.000 0.532 187 T N -2.512 112.087 114.554 0.076 0.000 3.480 187 T HA 0.171 4.521 4.350 0.000 0.000 0.229 187 T C 0.294 175.068 174.700 0.123 0.000 0.944 187 T CA -0.439 61.713 62.100 0.086 0.000 1.388 187 T CB -1.008 67.912 68.868 0.088 0.000 1.180 187 T HN 0.468 nan 8.240 nan 0.000 0.414 188 W N 5.502 126.798 121.300 -0.006 0.000 2.181 188 W HA 0.350 5.010 4.660 0.000 0.000 0.335 188 W C -1.866 174.655 176.519 0.003 0.000 1.310 188 W CA -1.709 55.636 57.345 0.001 0.000 1.226 188 W CB 0.845 30.302 29.460 -0.005 0.000 1.155 188 W HN 0.249 nan 8.180 nan 0.000 0.565 189 P HA -0.059 nan 4.420 nan 0.000 0.257 189 P C 1.110 178.168 177.300 -0.403 0.000 1.281 189 P CA 0.963 63.410 63.100 -1.089 0.000 0.826 189 P CB 0.100 31.020 31.700 -1.300 0.000 1.237 190 S N -0.935 114.641 115.700 -0.205 0.000 2.383 190 S HA -0.063 4.407 4.470 0.000 0.000 0.227 190 S C 0.908 175.482 174.600 -0.043 0.000 1.026 190 S CA 0.559 58.698 58.200 -0.102 0.000 0.981 190 S CB -0.588 62.576 63.200 -0.060 0.000 0.818 190 S HN 0.130 nan 8.310 nan 0.000 0.472 191 E N 1.645 121.848 120.200 0.004 0.000 2.231 191 E HA 0.342 4.692 4.350 0.000 0.000 0.277 191 E C -0.759 175.910 176.600 0.115 0.000 0.999 191 E CA -0.250 56.185 56.400 0.058 0.000 0.827 191 E CB 1.353 31.101 29.700 0.080 0.000 1.101 191 E HN 0.127 nan 8.360 nan 0.000 0.393 192 T N 1.493 116.118 114.554 0.118 0.000 2.884 192 T HA 0.255 4.605 4.350 0.000 0.000 0.298 192 T C -0.125 174.718 174.700 0.239 0.000 0.998 192 T CA -0.256 61.945 62.100 0.169 0.000 1.124 192 T CB 0.521 69.457 68.868 0.112 0.000 0.931 192 T HN 0.109 nan 8.240 nan 0.000 0.531 193 V N 3.885 124.002 119.914 0.338 0.000 2.483 193 V HA 0.524 4.644 4.120 0.000 0.000 0.297 193 V C -0.008 176.293 176.094 0.345 0.000 1.027 193 V CA -0.717 61.776 62.300 0.322 0.000 0.855 193 V CB 2.120 34.086 31.823 0.238 0.000 0.995 193 V HN 0.952 nan 8.190 nan 0.000 0.424 194 T N 3.601 118.349 114.554 0.323 0.000 2.881 194 T HA 0.401 4.751 4.350 0.000 0.000 0.290 194 T C -0.264 174.435 174.700 -0.003 0.000 1.000 194 T CA -0.440 61.761 62.100 0.169 0.000 0.978 194 T CB 1.283 70.205 68.868 0.090 0.000 0.997 194 T HN 0.959 nan 8.240 nan 0.000 0.443 195 c N 2.949 121.328 118.600 -0.368 0.000 2.401 195 c HA 0.767 5.338 4.570 0.000 0.000 0.365 195 c C -0.045 173.761 174.090 -0.473 0.000 1.250 195 c CA -1.173 54.611 56.329 -0.908 0.000 2.131 195 c CB -0.909 40.777 42.510 -1.373 0.000 2.445 195 c HN 0.891 nan 8.230 nan 0.000 0.550 196 N N 1.423 119.858 118.700 -0.442 0.000 2.443 196 N HA 0.587 5.327 4.740 0.000 0.000 0.269 196 N C -1.246 174.109 175.510 -0.257 0.000 0.985 196 N CA -0.489 52.406 53.050 -0.258 0.000 0.921 196 N CB 1.812 40.198 38.487 -0.168 0.000 1.195 196 N HN 0.626 nan 8.380 nan 0.000 0.492 197 V N 1.214 121.000 119.914 -0.213 0.000 2.378 197 V HA 0.782 4.902 4.120 0.000 0.000 0.288 197 V C -0.260 175.744 176.094 -0.149 0.000 1.016 197 V CA -0.800 61.378 62.300 -0.203 0.000 0.840 197 V CB 1.109 32.800 31.823 -0.221 0.000 0.994 197 V HN 0.795 nan 8.190 nan 0.000 0.431 198 A N 3.253 125.996 122.820 -0.128 0.000 2.337 198 A HA 0.743 5.063 4.320 0.000 0.000 0.329 198 A C -0.494 177.061 177.584 -0.048 0.000 1.146 198 A CA -0.484 51.504 52.037 -0.082 0.000 0.800 198 A CB 0.799 19.754 19.000 -0.075 0.000 1.220 198 A HN 0.987 nan 8.150 nan 0.000 0.472 199 H N 3.858 122.839 119.070 -0.148 0.000 2.761 199 H HA 0.270 4.826 4.556 0.000 0.000 0.263 199 H C -2.304 172.970 175.328 -0.090 0.000 1.292 199 H CA -1.789 54.169 56.048 -0.151 0.000 1.540 199 H CB 1.484 31.148 29.762 -0.164 0.000 1.569 199 H HN 0.395 nan 8.280 nan 0.000 0.510 200 P HA -0.152 nan 4.420 nan 0.000 0.217 200 P C 1.375 178.505 177.300 -0.283 0.000 1.148 200 P CA 1.654 64.636 63.100 -0.198 0.000 0.828 200 P CB 0.223 31.841 31.700 -0.137 0.000 0.783 201 A N -0.163 122.361 122.820 -0.494 0.000 1.969 201 A HA -0.124 4.196 4.320 0.000 0.000 0.218 201 A C 2.147 179.559 177.584 -0.287 0.000 1.169 201 A CA 1.991 53.803 52.037 -0.374 0.000 0.635 201 A CB -1.216 17.566 19.000 -0.364 0.000 0.810 201 A HN 0.352 nan 8.150 nan 0.000 0.445 202 S N -2.066 113.415 115.700 -0.366 0.000 2.540 202 S HA 0.254 4.724 4.470 0.000 0.000 0.218 202 S C 0.529 175.104 174.600 -0.041 0.000 0.977 202 S CA 0.743 58.899 58.200 -0.074 0.000 0.918 202 S CB -0.356 62.928 63.200 0.140 0.000 0.806 202 S HN 0.744 nan 8.310 nan 0.000 0.496 203 S N 0.772 116.420 115.700 -0.087 0.000 3.682 203 S HA -0.120 4.350 4.470 0.000 0.000 0.354 203 S C -0.061 174.524 174.600 -0.024 0.000 1.034 203 S CA 0.960 59.129 58.200 -0.051 0.000 1.084 203 S CB -2.286 60.894 63.200 -0.033 0.000 0.903 203 S HN 0.789 nan 8.310 nan 0.000 0.470 204 T N 1.646 116.193 114.554 -0.012 0.000 2.807 204 T HA 0.591 4.941 4.350 0.000 0.000 0.279 204 T C -0.271 174.421 174.700 -0.013 0.000 0.993 204 T CA -0.625 61.479 62.100 0.006 0.000 0.970 204 T CB 2.031 70.929 68.868 0.050 0.000 0.950 204 T HN 0.252 nan 8.240 nan 0.000 0.441 205 K N 2.201 122.584 120.400 -0.028 0.000 2.427 205 K HA 0.714 5.034 4.320 0.000 0.000 0.252 205 K C -1.683 174.885 176.600 -0.054 0.000 0.931 205 K CA -0.716 55.542 56.287 -0.048 0.000 0.793 205 K CB 1.699 34.172 32.500 -0.046 0.000 1.211 205 K HN 0.371 nan 8.250 nan 0.000 0.426 206 V N 3.329 123.196 119.914 -0.078 0.000 2.525 206 V HA 0.256 4.376 4.120 0.000 0.000 0.299 206 V C -1.187 174.848 176.094 -0.099 0.000 1.034 206 V CA -1.058 61.194 62.300 -0.081 0.000 0.863 206 V CB 1.827 33.592 31.823 -0.096 0.000 0.999 206 V HN 0.744 nan 8.190 nan 0.000 0.423 207 D N 3.761 124.117 120.400 -0.074 0.000 2.274 207 D HA 0.460 5.100 4.640 0.000 0.000 0.239 207 D C -0.262 176.006 176.300 -0.054 0.000 1.104 207 D CA -0.471 53.483 54.000 -0.076 0.000 0.840 207 D CB 2.131 42.904 40.800 -0.046 0.000 1.100 207 D HN 0.292 nan 8.370 nan 0.000 0.477 208 K N 1.774 122.132 120.400 -0.071 0.000 2.449 208 K HA 0.169 4.489 4.320 0.000 0.000 0.257 208 K C -0.452 176.165 176.600 0.028 0.000 0.989 208 K CA -0.681 55.594 56.287 -0.020 0.000 0.916 208 K CB 0.940 33.423 32.500 -0.030 0.000 1.136 208 K HN 0.132 nan 8.250 nan 0.000 0.439 209 K N 5.073 125.514 120.400 0.070 0.000 2.368 209 K HA 0.169 4.489 4.320 0.000 0.000 0.282 209 K C -0.329 176.382 176.600 0.185 0.000 1.035 209 K CA -0.438 55.926 56.287 0.130 0.000 0.973 209 K CB 0.493 33.059 32.500 0.111 0.000 0.957 209 K HN 0.474 nan 8.250 nan 0.000 0.474 210 I N 5.437 126.174 120.570 0.280 0.000 2.337 210 I HA 0.145 4.315 4.170 0.000 0.000 0.291 210 I C 0.002 176.414 176.117 0.491 0.000 1.046 210 I CA -0.489 61.017 61.300 0.343 0.000 1.324 210 I CB 0.780 38.958 38.000 0.297 0.000 1.409 210 I HN 0.331 nan 8.210 nan 0.000 0.494 211 V N 8.696 128.827 119.914 0.362 0.000 2.667 211 V HA 0.423 4.543 4.120 0.000 0.000 0.308 211 V C -2.027 174.252 176.094 0.309 0.000 1.048 211 V CA -1.772 60.687 62.300 0.266 0.000 0.928 211 V CB 2.102 34.006 31.823 0.135 0.000 1.004 211 V HN 0.595 nan 8.190 nan 0.000 0.444 212 P HA 0.135 nan 4.420 nan 0.000 0.266 212 P C -0.205 177.171 177.300 0.127 0.000 1.195 212 P CA -0.119 63.064 63.100 0.139 0.000 0.768 212 P CB 0.378 32.014 31.700 -0.106 0.000 0.838 213 R N 1.838 122.426 120.500 0.147 0.000 2.698 213 R HA 0.030 4.370 4.340 0.000 0.000 0.266 213 R C 0.300 176.634 176.300 0.057 0.000 1.026 213 R CA 0.148 56.306 56.100 0.096 0.000 1.102 213 R CB 0.080 30.436 30.300 0.092 0.000 0.978 213 R HN 0.490 nan 8.270 nan 0.000 0.436 214 D N 1.342 121.769 120.400 0.044 0.000 2.302 214 D HA 0.471 5.111 4.640 0.000 0.000 0.248 214 D C -0.333 175.980 176.300 0.022 0.000 1.094 214 D CA 0.320 54.337 54.000 0.027 0.000 0.897 214 D CB 0.978 41.793 40.800 0.025 0.000 1.200 214 D HN 0.724 nan 8.370 nan 0.000 0.429 215 C N 0.000 119.309 119.300 0.015 0.000 2.653 215 C HA 0.000 4.460 4.460 0.000 0.000 0.325 215 C CA 0.000 59.025 59.018 0.012 0.000 1.963 215 C CB 0.000 nan 27.740 nan 0.000 2.134 215 C HN 0.000 nan 8.230 nan 0.000 0.568