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 1mwa_1_C DATA FIRST_RESID 1 DATA SEQUENCE QSVTQPDARV TVSEGASLQL RcKYSYSATP YLFWYVQYPR QGLQLLLKYY DATA SEQUENCE SGDPVVQGVN GFEAEFSKSN SSFHLRKASV HWSDSAVYFc AVSXXXXXGF DATA SEQUENCE ASALTFGSGT KVIVLPYIQN PEPAVYALKX XDPRSQDSTL cLFTDFDSQI DATA SEQUENCE NVPKTMESGT FITDATVLDM KAMDSKSNGA IAWSNQTSFT cQDIFKETXX DATA SEQUENCE XXNATYPSSD VPC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.993 176.000 -0.011 0.000 1.003 1 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 1 Q CB 0.000 28.582 28.738 -0.260 0.000 1.108 2 S N -0.785 114.947 115.700 0.053 0.000 2.659 2 S HA 0.774 5.244 4.470 0.000 0.000 0.312 2 S C -0.871 173.792 174.600 0.105 0.000 1.114 2 S CA -0.659 57.573 58.200 0.052 0.000 1.063 2 S CB 1.950 65.164 63.200 0.023 0.000 0.996 2 S HN 0.224 nan 8.310 nan 0.000 0.478 3 V N 3.245 123.210 119.914 0.086 0.000 2.459 3 V HA 0.779 4.899 4.120 0.000 0.000 0.295 3 V C -0.854 175.290 176.094 0.085 0.000 1.029 3 V CA 0.086 62.444 62.300 0.096 0.000 0.874 3 V CB 1.863 33.717 31.823 0.052 0.000 0.985 3 V HN 1.053 nan 8.190 nan 0.000 0.438 4 T N 6.914 121.520 114.554 0.088 0.000 2.841 4 T HA 0.459 4.809 4.350 0.000 0.000 0.285 4 T C -0.851 173.897 174.700 0.081 0.000 0.991 4 T CA -0.414 61.729 62.100 0.072 0.000 0.966 4 T CB 1.319 70.222 68.868 0.058 0.000 0.962 4 T HN 0.766 nan 8.240 nan 0.000 0.438 5 Q N 3.272 123.112 119.800 0.067 0.000 2.462 5 Q HA 0.232 4.572 4.340 0.000 0.000 0.247 5 Q C -2.027 174.000 176.000 0.045 0.000 1.044 5 Q CA -2.107 53.742 55.803 0.077 0.000 0.803 5 Q CB 1.498 30.284 28.738 0.081 0.000 1.190 5 Q HN 0.340 nan 8.270 nan 0.000 0.507 6 P HA -0.234 nan 4.420 nan 0.000 0.219 6 P C 0.271 177.570 177.300 -0.002 0.000 1.146 6 P CA 1.263 64.368 63.100 0.009 0.000 0.808 6 P CB 0.239 31.936 31.700 -0.005 0.000 0.779 7 D N 1.115 121.512 120.400 -0.005 0.000 1.803 7 D HA -0.195 4.445 4.640 0.000 0.000 0.290 7 D C 1.319 177.619 176.300 -0.000 0.000 1.322 7 D CA 1.597 55.589 54.000 -0.012 0.000 1.110 7 D CB -1.350 39.446 40.800 -0.007 0.000 1.956 7 D HN 0.200 nan 8.370 nan 0.000 0.645 8 A N -1.624 121.200 122.820 0.008 0.000 3.383 8 A HA -0.199 4.121 4.320 0.000 0.000 0.264 8 A C 0.212 177.805 177.584 0.015 0.000 1.154 8 A CA 1.559 53.601 52.037 0.010 0.000 1.179 8 A CB -2.258 16.747 19.000 0.008 0.000 1.133 8 A HN 0.987 nan 8.150 nan 0.000 0.933 9 R N -2.482 118.026 120.500 0.012 0.000 3.119 9 R HA 0.582 4.922 4.340 0.000 0.000 0.294 9 R C -1.341 174.965 176.300 0.010 0.000 1.267 9 R CA 0.072 56.183 56.100 0.019 0.000 1.078 9 R CB -0.297 30.014 30.300 0.019 0.000 1.320 9 R HN 0.712 nan 8.270 nan 0.000 0.380 10 V N 2.418 122.339 119.914 0.013 0.000 2.459 10 V HA 0.722 4.842 4.120 0.000 0.000 0.295 10 V C -0.198 175.905 176.094 0.015 0.000 1.029 10 V CA -0.419 61.880 62.300 -0.001 0.000 0.874 10 V CB 2.173 33.979 31.823 -0.029 0.000 0.985 10 V HN 0.830 nan 8.190 nan 0.000 0.438 11 T N 4.001 118.562 114.554 0.012 0.000 2.807 11 T HA 0.748 5.098 4.350 0.000 0.000 0.279 11 T C -0.850 173.864 174.700 0.023 0.000 0.993 11 T CA -0.501 61.615 62.100 0.026 0.000 0.970 11 T CB 1.736 70.618 68.868 0.023 0.000 0.950 11 T HN 0.580 nan 8.240 nan 0.000 0.441 12 V N 2.026 121.965 119.914 0.041 0.000 3.108 12 V HA 0.494 4.614 4.120 0.000 0.000 0.287 12 V C -0.982 175.153 176.094 0.069 0.000 1.436 12 V CA -0.694 61.630 62.300 0.040 0.000 1.001 12 V CB 2.635 34.471 31.823 0.022 0.000 1.141 12 V HN 0.936 nan 8.190 nan 0.000 0.443 13 S N 3.499 119.237 115.700 0.063 0.000 2.584 13 S HA 0.367 4.837 4.470 0.000 0.000 0.273 13 S C -0.171 174.492 174.600 0.104 0.000 1.311 13 S CA -0.262 57.988 58.200 0.083 0.000 1.034 13 S CB 1.230 64.466 63.200 0.060 0.000 0.939 13 S HN 0.839 nan 8.310 nan 0.000 0.513 14 E N 0.510 120.797 120.200 0.144 0.000 2.418 14 E HA 0.280 4.630 4.350 0.000 0.000 0.261 14 E C 1.225 177.935 176.600 0.183 0.000 1.070 14 E CA 0.709 57.224 56.400 0.191 0.000 0.931 14 E CB 0.151 29.979 29.700 0.214 0.000 0.954 14 E HN 0.902 nan 8.360 nan 0.000 0.439 15 G N 1.948 110.906 108.800 0.264 0.000 2.212 15 G HA2 -0.346 3.614 3.960 0.000 0.000 0.266 15 G HA3 -0.346 3.614 3.960 0.000 0.000 0.266 15 G C 0.391 175.343 174.900 0.086 0.000 0.978 15 G CA 0.526 45.763 45.100 0.228 0.000 0.632 15 G HN 0.847 nan 8.290 nan 0.000 0.537 16 A N -0.026 122.831 122.820 0.062 0.000 2.388 16 A HA 0.848 5.168 4.320 0.000 0.000 0.280 16 A C 1.048 178.625 177.584 -0.011 0.000 1.377 16 A CA 0.957 53.004 52.037 0.017 0.000 0.863 16 A CB 0.239 19.249 19.000 0.017 0.000 1.416 16 A HN 1.871 nan 8.150 nan 0.000 0.517 17 S N -1.090 114.594 115.700 -0.026 0.000 2.578 17 S HA 0.610 5.080 4.470 0.000 0.000 0.283 17 S C -0.597 173.970 174.600 -0.056 0.000 1.195 17 S CA -0.529 57.642 58.200 -0.049 0.000 1.050 17 S CB 1.009 64.179 63.200 -0.049 0.000 1.012 17 S HN 1.007 nan 8.310 nan 0.000 0.511 18 L N 1.224 122.397 121.223 -0.082 0.000 2.322 18 L HA 0.706 5.046 4.340 0.000 0.000 0.269 18 L C -0.776 176.012 176.870 -0.137 0.000 1.012 18 L CA -0.105 54.669 54.840 -0.111 0.000 0.815 18 L CB 1.670 43.650 42.059 -0.132 0.000 1.295 18 L HN 0.846 nan 8.230 nan 0.000 0.438 19 Q N 4.358 124.060 119.800 -0.163 0.000 3.088 19 Q HA 0.281 4.621 4.340 0.000 0.000 0.205 19 Q C -1.835 174.052 176.000 -0.188 0.000 0.782 19 Q CA -0.167 55.538 55.803 -0.163 0.000 0.897 19 Q CB 1.049 29.724 28.738 -0.106 0.000 1.495 19 Q HN 0.757 nan 8.270 nan 0.000 0.459 20 L N 1.502 122.567 121.223 -0.263 0.000 2.397 20 L HA 0.590 4.930 4.340 0.000 0.000 0.263 20 L C 0.713 177.540 176.870 -0.071 0.000 1.136 20 L CA -1.016 53.694 54.840 -0.217 0.000 1.019 20 L CB -0.061 41.771 42.059 -0.379 0.000 1.352 20 L HN 0.247 nan 8.230 nan 0.000 0.420 21 R N 1.077 121.502 120.500 -0.126 0.000 2.697 21 R HA 0.310 4.650 4.340 0.000 0.000 0.265 21 R C -0.482 175.910 176.300 0.154 0.000 1.009 21 R CA -0.325 55.629 56.100 -0.243 0.000 1.099 21 R CB 0.512 30.431 30.300 -0.635 0.000 0.965 21 R HN 0.619 nan 8.270 nan 0.000 0.428 22 c N 1.625 120.490 118.600 0.441 0.000 2.782 22 c HA 0.556 5.126 4.570 0.000 0.000 0.328 22 c C -1.275 173.092 174.090 0.462 0.000 1.145 22 c CA -0.653 55.944 56.329 0.445 0.000 1.358 22 c CB 1.523 44.320 42.510 0.478 0.000 1.841 22 c HN 0.999 nan 8.230 nan 0.000 0.477 23 K N 3.105 123.668 120.400 0.272 0.000 2.435 23 K HA 0.684 5.004 4.320 0.000 0.000 0.251 23 K C -1.553 175.142 176.600 0.159 0.000 0.954 23 K CA -0.433 55.960 56.287 0.176 0.000 0.820 23 K CB 2.341 34.897 32.500 0.093 0.000 1.292 23 K HN 0.744 nan 8.250 nan 0.000 0.436 24 Y N -2.314 118.072 120.300 0.144 0.000 2.662 24 Y HA 0.731 5.281 4.550 0.000 0.000 0.335 24 Y C -0.831 175.140 175.900 0.119 0.000 1.066 24 Y CA -1.182 56.986 58.100 0.113 0.000 1.116 24 Y CB 1.685 40.206 38.460 0.102 0.000 1.308 24 Y HN 0.294 nan 8.280 nan 0.000 0.502 25 S N 1.020 116.944 115.700 0.374 0.000 2.750 25 S HA 0.476 4.946 4.470 0.000 0.000 0.276 25 S C -1.950 172.846 174.600 0.328 0.000 1.165 25 S CA -0.563 57.780 58.200 0.238 0.000 1.047 25 S CB 0.366 63.614 63.200 0.080 0.000 1.056 25 S HN 0.677 nan 8.310 nan 0.000 0.481 26 Y N 0.371 120.836 120.300 0.274 0.000 2.644 26 Y HA 0.453 5.003 4.550 0.000 0.000 0.338 26 Y C 1.040 177.014 175.900 0.124 0.000 1.119 26 Y CA -0.585 57.607 58.100 0.153 0.000 1.060 26 Y CB 1.835 40.356 38.460 0.102 0.000 1.294 26 Y HN 0.504 nan 8.280 nan 0.000 0.472 27 S N 0.530 116.274 115.700 0.072 0.000 2.503 27 S HA 0.492 4.962 4.470 0.000 0.000 0.217 27 S C 0.037 174.800 174.600 0.271 0.000 0.999 27 S CA 0.672 58.948 58.200 0.126 0.000 0.914 27 S CB 0.168 63.372 63.200 0.007 0.000 0.782 27 S HN 0.655 nan 8.310 nan 0.000 0.520 28 A N 0.488 123.605 122.820 0.496 0.000 2.593 28 A HA 0.671 4.991 4.320 0.000 0.000 0.304 28 A C -0.913 176.737 177.584 0.110 0.000 1.233 28 A CA -0.679 51.519 52.037 0.267 0.000 0.661 28 A CB 0.195 19.311 19.000 0.194 0.000 1.338 28 A HN 0.055 nan 8.150 nan 0.000 0.495 29 T N 3.186 117.715 114.554 -0.041 0.000 2.749 29 T HA 0.574 4.924 4.350 0.000 0.000 0.295 29 T C -2.168 172.249 174.700 -0.472 0.000 0.936 29 T CA -0.378 61.582 62.100 -0.234 0.000 1.060 29 T CB 0.521 69.310 68.868 -0.132 0.000 0.904 29 T HN 0.569 nan 8.240 nan 0.000 0.500 30 P HA 0.452 nan 4.420 nan 0.000 0.290 30 P C -0.996 176.022 177.300 -0.470 0.000 1.302 30 P CA -0.857 61.839 63.100 -0.673 0.000 0.893 30 P CB 1.027 32.142 31.700 -0.975 0.000 1.272 31 Y N -0.553 119.449 120.300 -0.497 0.000 2.357 31 Y HA 0.352 4.902 4.550 0.000 0.000 0.340 31 Y C 0.690 176.320 175.900 -0.450 0.000 1.260 31 Y CA 0.048 57.898 58.100 -0.417 0.000 1.425 31 Y CB 0.114 38.560 38.460 -0.023 0.000 1.326 31 Y HN 0.072 nan 8.280 nan 0.000 0.580 32 L N 2.899 123.832 121.223 -0.482 0.000 2.470 32 L HA 0.463 4.803 4.340 0.000 0.000 0.268 32 L C -1.479 175.108 176.870 -0.472 0.000 0.964 32 L CA -0.463 54.012 54.840 -0.608 0.000 0.839 32 L CB 1.486 42.624 42.059 -1.536 0.000 1.276 32 L HN 0.339 nan 8.230 nan 0.000 0.403 33 F N 0.558 120.426 119.950 -0.138 0.000 2.563 33 F HA 0.523 5.050 4.527 0.000 0.000 0.316 33 F C -0.806 174.970 175.800 -0.039 0.000 1.076 33 F CA -0.707 57.296 58.000 0.005 0.000 0.921 33 F CB 1.927 40.930 39.000 0.006 0.000 1.209 33 F HN 0.307 nan 8.300 nan 0.000 0.462 34 W N 2.440 123.894 121.300 0.256 0.000 2.475 34 W HA 0.594 5.254 4.660 -0.000 0.000 0.320 34 W C -1.447 175.070 176.519 -0.004 0.000 1.022 34 W CA -0.545 56.907 57.345 0.179 0.000 1.240 34 W CB 1.406 30.924 29.460 0.097 0.000 1.328 34 W HN 0.365 nan 8.180 nan 0.000 0.439 35 Y N 2.631 123.238 120.300 0.513 0.000 2.536 35 Y HA 0.632 5.182 4.550 0.000 0.000 0.347 35 Y C 0.021 176.069 175.900 0.246 0.000 1.000 35 Y CA -1.213 57.079 58.100 0.320 0.000 1.051 35 Y CB 2.135 40.794 38.460 0.332 0.000 1.259 35 Y HN 0.124 nan 8.280 nan 0.000 0.468 36 V N 0.393 120.425 119.914 0.196 0.000 2.808 36 V HA 0.741 4.861 4.120 0.000 0.000 0.308 36 V C -1.378 174.647 176.094 -0.116 0.000 1.099 36 V CA -0.807 61.459 62.300 -0.058 0.000 0.920 36 V CB 1.673 33.231 31.823 -0.442 0.000 1.014 36 V HN 0.732 nan 8.190 nan 0.000 0.425 37 Q N 2.630 122.389 119.800 -0.069 0.000 2.372 37 Q HA 0.600 4.940 4.340 0.000 0.000 0.273 37 Q C -1.921 174.102 176.000 0.039 0.000 1.078 37 Q CA -0.505 55.225 55.803 -0.121 0.000 0.806 37 Q CB 2.270 30.962 28.738 -0.077 0.000 1.332 37 Q HN 0.817 nan 8.270 nan 0.000 0.435 38 Y N 2.844 123.122 120.300 -0.038 0.000 2.376 38 Y HA 0.460 5.010 4.550 0.000 0.000 0.325 38 Y C -1.661 174.224 175.900 -0.025 0.000 1.199 38 Y CA -2.951 55.125 58.100 -0.040 0.000 1.206 38 Y CB 1.402 39.833 38.460 -0.048 0.000 1.229 38 Y HN 0.535 nan 8.280 nan 0.000 0.480 39 P HA -0.072 nan 4.420 nan 0.000 0.257 39 P C -0.563 176.778 177.300 0.068 0.000 1.227 39 P CA 0.484 63.631 63.100 0.078 0.000 0.981 39 P CB 0.200 31.933 31.700 0.056 0.000 1.044 40 R N 1.668 122.196 120.500 0.046 0.000 2.920 40 R HA -0.200 4.140 4.340 0.000 0.000 0.282 40 R C 0.269 176.597 176.300 0.047 0.000 0.954 40 R CA 0.553 56.671 56.100 0.030 0.000 0.659 40 R CB -1.249 29.066 30.300 0.026 0.000 1.559 40 R HN 0.453 nan 8.270 nan 0.000 0.443 41 Q N 0.629 120.448 119.800 0.032 0.000 2.546 41 Q HA 0.341 4.681 4.340 0.000 0.000 0.226 41 Q C 0.138 176.123 176.000 -0.025 0.000 0.769 41 Q CA 1.378 57.201 55.803 0.034 0.000 0.954 41 Q CB 1.392 30.178 28.738 0.080 0.000 1.319 41 Q HN 0.916 nan 8.270 nan 0.000 0.534 42 G N 0.727 109.489 108.800 -0.064 0.000 2.528 42 G HA2 0.129 4.089 3.960 0.000 0.000 0.681 42 G HA3 0.129 4.089 3.960 0.000 0.000 0.681 42 G C -1.966 172.867 174.900 -0.112 0.000 1.340 42 G CA -0.443 44.610 45.100 -0.078 0.000 0.855 42 G HN 0.321 nan 8.290 nan 0.000 0.649 43 L N 0.743 121.901 121.223 -0.107 0.000 2.367 43 L HA 0.778 5.118 4.340 0.000 0.000 0.275 43 L C 0.249 177.118 176.870 -0.002 0.000 1.129 43 L CA 0.068 54.849 54.840 -0.097 0.000 0.839 43 L CB 1.402 43.352 42.059 -0.181 0.000 1.133 43 L HN 0.826 nan 8.230 nan 0.000 0.453 44 Q N 2.890 122.735 119.800 0.075 0.000 2.397 44 Q HA 0.580 4.920 4.340 0.000 0.000 0.275 44 Q C -1.679 174.457 176.000 0.227 0.000 1.090 44 Q CA -0.564 55.305 55.803 0.111 0.000 0.809 44 Q CB 1.961 30.672 28.738 -0.044 0.000 1.362 44 Q HN 0.621 nan 8.270 nan 0.000 0.431 45 L N 3.737 125.035 121.223 0.124 0.000 2.325 45 L HA 0.478 4.818 4.340 0.000 0.000 0.279 45 L C -0.930 175.853 176.870 -0.145 0.000 1.054 45 L CA 0.244 54.979 54.840 -0.175 0.000 0.804 45 L CB 0.734 42.742 42.059 -0.084 0.000 1.200 45 L HN 0.936 nan 8.230 nan 0.000 0.436 46 L N 3.508 124.609 121.223 -0.203 0.000 2.416 46 L HA 0.299 4.639 4.340 0.000 0.000 0.188 46 L C -0.516 176.328 176.870 -0.044 0.000 1.145 46 L CA 0.035 54.806 54.840 -0.115 0.000 0.826 46 L CB -0.014 41.930 42.059 -0.191 0.000 1.064 46 L HN 0.611 nan 8.230 nan 0.000 0.490 47 L N -1.196 120.015 121.223 -0.020 0.000 2.422 47 L HA 0.528 4.868 4.340 0.000 0.000 0.264 47 L C -0.922 175.926 176.870 -0.036 0.000 0.984 47 L CA -0.856 53.986 54.840 0.004 0.000 0.819 47 L CB 1.616 43.714 42.059 0.066 0.000 1.330 47 L HN 0.065 nan 8.230 nan 0.000 0.410 48 K N 1.485 121.794 120.400 -0.152 0.000 2.345 48 K HA 0.554 4.874 4.320 0.000 0.000 0.255 48 K C -1.762 174.631 176.600 -0.345 0.000 0.934 48 K CA -0.671 55.374 56.287 -0.403 0.000 0.801 48 K CB 2.187 34.383 32.500 -0.507 0.000 1.137 48 K HN 0.733 nan 8.250 nan 0.000 0.424 49 Y N 4.491 124.471 120.300 -0.533 0.000 2.805 49 Y HA 0.248 4.798 4.550 0.000 0.000 0.339 49 Y C -0.470 175.129 175.900 -0.501 0.000 1.012 49 Y CA -1.204 56.647 58.100 -0.415 0.000 1.262 49 Y CB -0.083 38.224 38.460 -0.255 0.000 1.100 49 Y HN 0.744 nan 8.280 nan 0.000 0.559 50 Y N 2.069 121.857 120.300 -0.853 0.000 2.337 50 Y HA -0.077 4.473 4.550 0.000 0.000 0.247 50 Y C 1.605 176.846 175.900 -1.099 0.000 1.036 50 Y CA 0.818 58.252 58.100 -1.109 0.000 1.041 50 Y CB -0.186 37.850 38.460 -0.707 0.000 1.021 50 Y HN 0.474 nan 8.280 nan 0.000 0.473 51 S N -2.123 113.326 115.700 -0.419 0.000 3.642 51 S HA 0.638 5.108 4.470 0.000 0.000 0.312 51 S C -0.215 174.385 174.600 -0.001 0.000 1.117 51 S CA 0.040 58.064 58.200 -0.294 0.000 1.104 51 S CB 1.053 64.140 63.200 -0.189 0.000 1.397 51 S HN 0.937 nan 8.310 nan 0.000 0.756 52 G N 1.230 110.076 108.800 0.078 0.000 2.445 52 G HA2 -0.056 3.904 3.960 0.000 0.000 0.212 52 G HA3 -0.056 3.904 3.960 0.000 0.000 0.212 52 G C -0.988 174.006 174.900 0.156 0.000 1.217 52 G CA 0.016 45.175 45.100 0.098 0.000 1.002 52 G HN 0.832 nan 8.290 nan 0.000 0.574 53 D N 2.199 122.662 120.400 0.105 0.000 2.488 53 D HA 0.250 4.890 4.640 0.000 0.000 0.238 53 D C -0.797 175.548 176.300 0.074 0.000 1.138 53 D CA -0.367 53.678 54.000 0.076 0.000 0.873 53 D CB 1.219 42.041 40.800 0.037 0.000 1.183 53 D HN 0.171 nan 8.370 nan 0.000 0.458 54 P HA -0.002 nan 4.420 nan 0.000 0.263 54 P C -0.283 176.942 177.300 -0.126 0.000 1.386 54 P CA 0.113 63.151 63.100 -0.104 0.000 0.797 54 P CB -0.208 31.491 31.700 -0.003 0.000 1.381 55 V N -3.263 116.612 119.914 -0.065 0.000 2.697 55 V HA 0.452 4.572 4.120 0.000 0.000 0.300 55 V C -0.643 175.445 176.094 -0.009 0.000 1.115 55 V CA -1.019 61.257 62.300 -0.040 0.000 0.912 55 V CB 1.696 33.500 31.823 -0.032 0.000 1.024 55 V HN -0.256 nan 8.190 nan 0.000 0.431 56 V N 3.454 123.371 119.914 0.005 0.000 2.834 56 V HA 0.520 4.640 4.120 0.000 0.000 0.313 56 V C 0.321 176.416 176.094 0.003 0.000 1.060 56 V CA -0.567 61.740 62.300 0.012 0.000 0.989 56 V CB 1.825 33.664 31.823 0.027 0.000 1.041 56 V HN 1.022 nan 8.190 nan 0.000 0.459 57 Q N 2.131 121.931 119.800 -0.001 0.000 2.844 57 Q HA 0.344 4.684 4.340 0.000 0.000 0.235 57 Q C 0.483 176.495 176.000 0.019 0.000 1.336 57 Q CA 0.070 55.874 55.803 0.002 0.000 1.026 57 Q CB -0.012 28.724 28.738 -0.002 0.000 1.513 57 Q HN 0.965 nan 8.270 nan 0.000 0.577 58 G N 1.760 110.582 108.800 0.037 0.000 2.254 58 G HA2 0.172 4.132 3.960 0.000 0.000 0.253 58 G HA3 0.172 4.132 3.960 0.000 0.000 0.253 58 G C -0.185 174.796 174.900 0.135 0.000 1.246 58 G CA -0.458 44.693 45.100 0.085 0.000 0.946 58 G HN 0.437 nan 8.290 nan 0.000 0.474 59 V N 3.892 123.890 119.914 0.139 0.000 2.763 59 V HA 0.038 4.158 4.120 0.000 0.000 0.306 59 V C 0.987 177.268 176.094 0.312 0.000 1.059 59 V CA 0.412 62.804 62.300 0.154 0.000 1.138 59 V CB 0.686 32.572 31.823 0.105 0.000 0.940 59 V HN 1.022 nan 8.190 nan 0.000 0.489 60 N N 2.568 121.361 118.700 0.156 0.000 2.862 60 N HA -0.148 4.592 4.740 0.000 0.000 0.248 60 N C 0.695 175.932 175.510 -0.455 0.000 1.116 60 N CA 1.552 54.644 53.050 0.070 0.000 0.727 60 N CB -1.379 37.354 38.487 0.410 0.000 1.083 60 N HN 1.467 nan 8.380 nan 0.000 0.555 61 G N -2.473 106.100 108.800 -0.378 0.000 2.157 61 G HA2 -0.267 3.693 3.960 0.000 0.000 0.239 61 G HA3 -0.267 3.693 3.960 0.000 0.000 0.239 61 G C -0.096 174.432 174.900 -0.620 0.000 0.982 61 G CA 0.220 44.997 45.100 -0.540 0.000 0.650 61 G HN 0.389 nan 8.290 nan 0.000 0.527 62 F N 0.794 120.709 119.950 -0.058 0.000 2.507 62 F HA 0.768 5.295 4.527 0.000 0.000 0.327 62 F C 0.381 176.117 175.800 -0.106 0.000 1.068 62 F CA -0.816 57.127 58.000 -0.094 0.000 0.965 62 F CB 1.769 40.721 39.000 -0.079 0.000 1.192 62 F HN 0.384 nan 8.300 nan 0.000 0.476 63 E N 0.558 120.776 120.200 0.029 0.000 2.422 63 E HA 0.738 5.088 4.350 0.000 0.000 0.289 63 E C -2.070 174.446 176.600 -0.140 0.000 0.985 63 E CA -1.221 55.154 56.400 -0.042 0.000 0.812 63 E CB 1.503 31.178 29.700 -0.040 0.000 1.226 63 E HN 0.804 nan 8.360 nan 0.000 0.419 64 A N 2.201 124.908 122.820 -0.188 0.000 2.354 64 A HA 0.745 5.065 4.320 0.000 0.000 0.321 64 A C -0.921 176.536 177.584 -0.212 0.000 1.125 64 A CA -0.648 51.193 52.037 -0.327 0.000 0.799 64 A CB 1.868 20.438 19.000 -0.716 0.000 1.293 64 A HN 0.723 nan 8.150 nan 0.000 0.452 65 E N 0.301 120.410 120.200 -0.152 0.000 2.288 65 E HA 0.601 4.951 4.350 0.000 0.000 0.268 65 E C -1.757 174.948 176.600 0.174 0.000 0.885 65 E CA -0.541 55.851 56.400 -0.014 0.000 0.767 65 E CB 1.548 31.225 29.700 -0.038 0.000 1.220 65 E HN 0.573 nan 8.360 nan 0.000 0.427 66 F N 2.242 122.195 119.950 0.005 0.000 2.480 66 F HA 0.589 5.116 4.527 0.000 0.000 0.329 66 F C -1.110 174.710 175.800 0.034 0.000 1.091 66 F CA -0.427 57.623 58.000 0.084 0.000 0.972 66 F CB 1.781 40.700 39.000 -0.136 0.000 1.150 66 F HN 0.311 nan 8.300 nan 0.000 0.467 67 S N 5.602 120.907 115.700 -0.659 0.000 2.775 67 S HA 0.175 4.645 4.470 0.000 0.000 0.277 67 S C 0.290 174.469 174.600 -0.702 0.000 1.156 67 S CA -0.858 56.924 58.200 -0.697 0.000 1.081 67 S CB 1.589 64.613 63.200 -0.293 0.000 1.054 67 S HN 0.853 nan 8.310 nan 0.000 0.482 68 K N 1.720 121.605 120.400 -0.859 0.000 2.365 68 K HA 0.029 4.349 4.320 0.000 0.000 0.199 68 K C 1.468 178.023 176.600 -0.076 0.000 1.045 68 K CA 0.822 57.009 56.287 -0.168 0.000 0.962 68 K CB 0.029 32.560 32.500 0.052 0.000 0.759 68 K HN 0.472 nan 8.250 nan 0.000 0.469 69 S N 1.142 116.747 115.700 -0.159 0.000 2.368 69 S HA -0.042 4.428 4.470 0.000 0.000 0.224 69 S C 1.317 175.870 174.600 -0.078 0.000 1.029 69 S CA 1.101 59.245 58.200 -0.092 0.000 0.988 69 S CB -0.124 63.016 63.200 -0.101 0.000 0.838 69 S HN 0.419 nan 8.310 nan 0.000 0.462 70 N N 0.640 119.273 118.700 -0.112 0.000 2.388 70 N HA 0.120 4.860 4.740 0.000 0.000 0.176 70 N C -0.119 175.319 175.510 -0.120 0.000 1.062 70 N CA 0.515 53.508 53.050 -0.096 0.000 0.895 70 N CB 0.125 38.543 38.487 -0.116 0.000 1.018 70 N HN 0.211 nan 8.380 nan 0.000 0.456 71 S N -0.531 115.096 115.700 -0.121 0.000 3.858 71 S HA -0.116 4.354 4.470 0.000 0.000 0.356 71 S C -0.015 174.301 174.600 -0.472 0.000 1.013 71 S CA 0.354 58.364 58.200 -0.318 0.000 1.083 71 S CB -1.802 61.154 63.200 -0.408 0.000 0.883 71 S HN 0.279 nan 8.310 nan 0.000 0.475 72 S N -0.631 115.077 115.700 0.013 0.000 2.841 72 S HA 0.925 5.395 4.470 0.000 0.000 0.318 72 S C -0.386 174.526 174.600 0.520 0.000 1.127 72 S CA -0.677 57.579 58.200 0.094 0.000 0.883 72 S CB 1.380 64.307 63.200 -0.455 0.000 1.271 72 S HN 0.667 nan 8.310 nan 0.000 0.567 73 F N 0.925 120.991 119.950 0.194 0.000 2.762 73 F HA 0.251 4.778 4.527 0.000 0.000 0.318 73 F C -0.449 175.639 175.800 0.479 0.000 1.249 73 F CA -0.316 57.880 58.000 0.327 0.000 0.919 73 F CB -0.787 38.421 39.000 0.347 0.000 1.512 73 F HN 0.697 nan 8.300 nan 0.000 0.492 74 H N 1.619 120.856 119.070 0.279 0.000 3.173 74 H HA 0.119 4.675 4.556 0.000 0.000 0.311 74 H C 0.089 175.393 175.328 -0.040 0.000 0.972 74 H CA 0.145 56.297 56.048 0.174 0.000 1.384 74 H CB 0.849 30.659 29.762 0.079 0.000 1.349 74 H HN 0.257 nan 8.280 nan 0.000 0.582 75 L N 3.094 124.258 121.223 -0.098 0.000 2.399 75 L HA 0.417 4.757 4.340 0.000 0.000 0.265 75 L C -0.194 176.481 176.870 -0.326 0.000 1.089 75 L CA -0.272 54.261 54.840 -0.511 0.000 0.802 75 L CB 1.044 42.287 42.059 -1.361 0.000 1.180 75 L HN 0.624 nan 8.230 nan 0.000 0.454 76 R N 1.893 122.230 120.500 -0.271 0.000 2.651 76 R HA 0.433 4.773 4.340 0.000 0.000 0.278 76 R C -1.532 174.684 176.300 -0.141 0.000 1.010 76 R CA -1.144 54.848 56.100 -0.180 0.000 0.896 76 R CB 2.060 32.286 30.300 -0.124 0.000 1.211 76 R HN 0.404 nan 8.270 nan 0.000 0.456 77 K N 0.986 121.304 120.400 -0.138 0.000 2.156 77 K HA 0.568 4.888 4.320 0.000 0.000 0.254 77 K C -0.074 176.426 176.600 -0.167 0.000 0.950 77 K CA -0.234 55.963 56.287 -0.150 0.000 0.849 77 K CB 1.820 34.248 32.500 -0.120 0.000 1.100 77 K HN 0.601 nan 8.250 nan 0.000 0.434 78 A N 1.887 124.574 122.820 -0.222 0.000 1.843 78 A HA 0.095 4.415 4.320 0.000 0.000 0.213 78 A C 0.469 177.932 177.584 -0.201 0.000 1.239 78 A CA 0.981 52.902 52.037 -0.193 0.000 0.606 78 A CB -0.425 18.452 19.000 -0.206 0.000 0.903 78 A HN 0.550 nan 8.150 nan 0.000 0.455 79 S N 0.761 116.291 115.700 -0.283 0.000 2.269 79 S HA 0.403 4.873 4.470 0.000 0.000 0.194 79 S C -0.271 174.065 174.600 -0.439 0.000 1.547 79 S CA -0.283 57.690 58.200 -0.379 0.000 1.186 79 S CB 0.110 63.006 63.200 -0.506 0.000 1.069 79 S HN 1.031 nan 8.310 nan 0.000 0.473 80 V N 3.748 123.547 119.914 -0.191 0.000 2.450 80 V HA 0.291 4.411 4.120 0.000 0.000 0.264 80 V C -0.330 175.865 176.094 0.169 0.000 0.996 80 V CA 0.440 62.722 62.300 -0.031 0.000 1.138 80 V CB -1.108 30.727 31.823 0.022 0.000 1.051 80 V HN 0.805 nan 8.190 nan 0.000 0.470 81 H N 3.728 122.837 119.070 0.065 0.000 2.547 81 H HA 0.188 4.744 4.556 0.000 0.000 0.342 81 H C -0.020 175.409 175.328 0.168 0.000 1.048 81 H CA -0.696 55.424 56.048 0.122 0.000 1.204 81 H CB 1.349 31.168 29.762 0.094 0.000 1.493 81 H HN 0.836 nan 8.280 nan 0.000 0.511 82 W N 2.902 124.280 121.300 0.130 0.000 2.258 82 W HA -0.317 4.343 4.660 0.000 0.000 0.302 82 W C 2.070 178.613 176.519 0.041 0.000 1.241 82 W CA 2.077 59.458 57.345 0.060 0.000 1.246 82 W CB -0.100 29.360 29.460 -0.001 0.000 1.134 82 W HN 0.425 nan 8.180 nan 0.000 0.531 83 S N -0.230 115.579 115.700 0.182 0.000 2.795 83 S HA -0.099 4.371 4.470 0.000 0.000 0.236 83 S C 0.369 174.911 174.600 -0.098 0.000 0.973 83 S CA 1.311 59.523 58.200 0.019 0.000 0.982 83 S CB -0.653 62.633 63.200 0.144 0.000 0.786 83 S HN 0.324 nan 8.310 nan 0.000 0.538 84 D N -0.222 120.100 120.400 -0.129 0.000 2.583 84 D HA 0.104 4.744 4.640 0.000 0.000 0.282 84 D C -0.550 175.720 176.300 -0.050 0.000 1.485 84 D CA -0.090 53.902 54.000 -0.014 0.000 0.834 84 D CB 0.413 41.370 40.800 0.261 0.000 1.258 84 D HN 0.147 nan 8.370 nan 0.000 0.470 85 S N 1.127 116.668 115.700 -0.265 0.000 2.563 85 S HA 0.456 4.926 4.470 0.000 0.000 0.294 85 S C 0.537 175.067 174.600 -0.117 0.000 1.279 85 S CA 0.326 58.419 58.200 -0.179 0.000 1.069 85 S CB 1.249 64.208 63.200 -0.402 0.000 0.828 85 S HN 0.482 nan 8.310 nan 0.000 0.497 86 A N 2.397 125.265 122.820 0.080 0.000 4.047 86 A HA 0.661 4.981 4.320 0.000 0.000 0.273 86 A C -1.058 176.626 177.584 0.166 0.000 1.016 86 A CA -0.339 51.754 52.037 0.094 0.000 0.565 86 A CB 0.184 19.271 19.000 0.145 0.000 1.701 86 A HN 1.240 nan 8.150 nan 0.000 0.814 87 V N -2.050 117.932 119.914 0.113 0.000 2.513 87 V HA 0.835 4.955 4.120 0.000 0.000 0.299 87 V C -1.275 174.899 176.094 0.133 0.000 1.035 87 V CA -0.710 61.713 62.300 0.206 0.000 0.889 87 V CB 1.007 32.986 31.823 0.259 0.000 0.988 87 V HN 0.764 nan 8.190 nan 0.000 0.440 88 Y N 3.346 123.750 120.300 0.174 0.000 2.328 88 Y HA 0.724 5.274 4.550 0.000 0.000 0.336 88 Y C -0.494 175.599 175.900 0.323 0.000 0.960 88 Y CA -1.064 57.224 58.100 0.314 0.000 1.134 88 Y CB 1.812 40.404 38.460 0.220 0.000 1.166 88 Y HN 0.631 nan 8.280 nan 0.000 0.464 89 F N 2.213 122.516 119.950 0.589 0.000 2.458 89 F HA 0.510 5.037 4.527 0.000 0.000 0.336 89 F C -0.230 175.706 175.800 0.227 0.000 1.114 89 F CA -0.795 57.480 58.000 0.458 0.000 0.987 89 F CB 1.327 40.640 39.000 0.521 0.000 1.130 89 F HN 0.429 nan 8.300 nan 0.000 0.458 90 c N 4.530 123.082 118.600 -0.080 0.000 2.321 90 c HA 0.895 5.465 4.570 0.000 0.000 0.323 90 c C -0.512 173.392 174.090 -0.310 0.000 1.191 90 c CA -0.305 55.614 56.329 -0.683 0.000 1.455 90 c CB -1.190 40.562 42.510 -1.264 0.000 2.083 90 c HN 0.865 nan 8.230 nan 0.000 0.442 91 A N 5.982 128.588 122.820 -0.358 0.000 2.356 91 A HA 0.752 5.072 4.320 0.000 0.000 0.310 91 A C -0.100 177.353 177.584 -0.220 0.000 1.075 91 A CA -0.251 51.508 52.037 -0.463 0.000 0.746 91 A CB 1.041 19.206 19.000 -1.392 0.000 1.221 91 A HN 1.725 nan 8.150 nan 0.000 0.443 92 V N 0.484 120.313 119.914 -0.141 0.000 3.556 92 V HA 0.934 5.054 4.120 0.000 0.000 0.292 92 V C 0.403 176.456 176.094 -0.068 0.000 1.030 92 V CA 0.237 62.494 62.300 -0.072 0.000 1.009 92 V CB 1.249 33.014 31.823 -0.097 0.000 1.242 92 V HN 1.478 nan 8.190 nan 0.000 0.431 100 F N 1.199 121.167 119.950 0.030 0.000 2.374 100 F HA 0.506 5.033 4.527 0.000 0.000 0.291 100 F C 1.819 177.586 175.800 -0.055 0.000 1.084 100 F CA 0.835 58.838 58.000 0.005 0.000 1.413 100 F CB 0.604 39.607 39.000 0.005 0.000 1.099 100 F HN 0.385 nan 8.300 nan 0.000 0.534 101 A N -0.537 122.334 122.820 0.085 0.000 3.169 101 A HA 0.209 4.529 4.320 0.000 0.000 0.146 101 A C 0.498 178.009 177.584 -0.121 0.000 1.265 101 A CA 0.380 52.395 52.037 -0.037 0.000 2.339 101 A CB -0.414 18.573 19.000 -0.021 0.000 2.810 101 A HN -0.060 nan 8.150 nan 0.000 1.169 102 S N 0.154 115.794 115.700 -0.100 0.000 2.650 102 S HA 0.611 5.081 4.470 0.000 0.000 0.240 102 S C 0.396 174.930 174.600 -0.109 0.000 1.007 102 S CA 0.619 58.741 58.200 -0.130 0.000 0.984 102 S CB 0.275 63.417 63.200 -0.096 0.000 0.910 102 S HN 1.623 nan 8.310 nan 0.000 0.509 103 A N 2.137 124.914 122.820 -0.072 0.000 2.274 103 A HA 0.720 5.040 4.320 0.000 0.000 0.309 103 A C -0.198 177.345 177.584 -0.068 0.000 1.226 103 A CA -0.618 51.391 52.037 -0.048 0.000 0.853 103 A CB 0.337 19.337 19.000 -0.000 0.000 1.146 103 A HN 0.519 nan 8.150 nan 0.000 0.518 104 L N 2.531 123.706 121.223 -0.080 0.000 2.292 104 L HA 0.430 4.770 4.340 0.000 0.000 0.284 104 L C 0.521 177.391 176.870 -0.000 0.000 1.065 104 L CA -0.480 54.270 54.840 -0.151 0.000 0.806 104 L CB 1.631 43.468 42.059 -0.371 0.000 1.175 104 L HN 0.819 nan 8.230 nan 0.000 0.431 105 T N -0.635 113.887 114.554 -0.052 0.000 2.743 105 T HA 0.542 4.892 4.350 0.000 0.000 0.292 105 T C -0.400 174.323 174.700 0.039 0.000 0.972 105 T CA -0.554 61.590 62.100 0.074 0.000 0.967 105 T CB 0.342 69.228 68.868 0.031 0.000 0.926 105 T HN 0.062 nan 8.240 nan 0.000 0.459 106 F N 1.810 121.791 119.950 0.052 0.000 2.379 106 F HA 0.627 5.154 4.527 0.000 0.000 0.332 106 F C 1.333 177.229 175.800 0.159 0.000 1.096 106 F CA -0.516 57.570 58.000 0.143 0.000 1.105 106 F CB 0.867 39.993 39.000 0.209 0.000 1.189 106 F HN 0.886 nan 8.300 nan 0.000 0.515 107 G N 0.586 109.569 108.800 0.304 0.000 2.562 107 G HA2 0.293 4.253 3.960 0.000 0.000 0.275 107 G HA3 0.293 4.253 3.960 0.000 0.000 0.275 107 G C 0.674 175.694 174.900 0.200 0.000 1.196 107 G CA -0.483 44.723 45.100 0.177 0.000 0.908 107 G HN 0.653 nan 8.290 nan 0.000 0.524 108 S N -0.370 115.391 115.700 0.102 0.000 2.365 108 S HA 0.129 4.599 4.470 0.000 0.000 0.225 108 S C 1.434 175.934 174.600 -0.167 0.000 1.039 108 S CA 1.766 60.009 58.200 0.070 0.000 1.033 108 S CB -0.601 62.623 63.200 0.041 0.000 0.887 108 S HN 1.781 nan 8.310 nan 0.000 0.447 109 G N -1.038 107.590 108.800 -0.286 0.000 2.236 109 G HA2 0.303 4.263 3.960 0.000 0.000 0.231 109 G HA3 0.303 4.263 3.960 0.000 0.000 0.231 109 G C -0.626 174.165 174.900 -0.183 0.000 1.334 109 G CA -0.128 44.616 45.100 -0.593 0.000 1.137 109 G HN 0.665 nan 8.290 nan 0.000 0.482 110 T N -0.455 114.028 114.554 -0.118 0.000 4.242 110 T HA 0.420 4.770 4.350 0.000 0.000 0.422 110 T C -1.153 173.608 174.700 0.102 0.000 1.136 110 T CA 0.139 62.253 62.100 0.025 0.000 1.071 110 T CB 0.736 69.645 68.868 0.068 0.000 1.260 110 T HN 0.863 nan 8.240 nan 0.000 0.453 111 K N 4.223 124.674 120.400 0.084 0.000 2.258 111 K HA 0.671 4.991 4.320 0.000 0.000 0.284 111 K C -0.824 175.844 176.600 0.114 0.000 1.051 111 K CA -0.531 55.828 56.287 0.121 0.000 0.923 111 K CB 0.801 33.354 32.500 0.087 0.000 1.046 111 K HN 0.416 nan 8.250 nan 0.000 0.474 112 V N 6.767 126.783 119.914 0.170 0.000 2.448 112 V HA 0.393 4.513 4.120 0.000 0.000 0.295 112 V C -0.321 175.845 176.094 0.119 0.000 1.025 112 V CA -0.772 61.600 62.300 0.118 0.000 0.859 112 V CB 1.479 33.358 31.823 0.093 0.000 0.988 112 V HN 0.681 nan 8.190 nan 0.000 0.431 113 I N 5.185 125.809 120.570 0.091 0.000 2.390 113 I HA 0.332 4.502 4.170 0.000 0.000 0.283 113 I C -0.129 176.065 176.117 0.128 0.000 1.016 113 I CA -0.636 60.729 61.300 0.108 0.000 1.151 113 I CB 1.911 39.976 38.000 0.109 0.000 1.293 113 I HN 0.383 nan 8.210 nan 0.000 0.458 114 V N 8.180 128.190 119.914 0.160 0.000 2.162 114 V HA 0.232 4.352 4.120 0.000 0.000 0.255 114 V C 0.345 176.623 176.094 0.306 0.000 1.304 114 V CA -0.534 61.886 62.300 0.199 0.000 1.198 114 V CB -0.022 31.919 31.823 0.196 0.000 1.333 114 V HN 0.429 nan 8.190 nan 0.000 0.493 115 L N 9.065 130.427 121.223 0.230 0.000 2.660 115 L HA 0.181 4.521 4.340 0.000 0.000 0.272 115 L C -1.658 175.310 176.870 0.163 0.000 1.194 115 L CA -0.223 54.739 54.840 0.205 0.000 0.945 115 L CB -0.274 41.872 42.059 0.145 0.000 1.212 115 L HN 0.431 nan 8.230 nan 0.000 0.490 116 P HA 0.210 nan 4.420 nan 0.000 0.276 116 P C -0.979 176.320 177.300 -0.002 0.000 1.261 116 P CA -0.302 62.786 63.100 -0.020 0.000 0.800 116 P CB 0.977 32.490 31.700 -0.313 0.000 1.066 117 Y N 0.500 120.741 120.300 -0.098 0.000 2.631 117 Y HA 0.757 5.307 4.550 0.000 0.000 0.328 117 Y C -0.496 175.335 175.900 -0.114 0.000 1.118 117 Y CA -1.103 56.949 58.100 -0.080 0.000 1.206 117 Y CB 0.699 39.131 38.460 -0.047 0.000 1.337 117 Y HN 0.354 nan 8.280 nan 0.000 0.515 118 I N -1.587 118.884 120.570 -0.165 0.000 3.467 118 I HA 0.526 4.696 4.170 0.000 0.000 0.314 118 I C -0.732 175.398 176.117 0.021 0.000 1.177 118 I CA -1.482 59.639 61.300 -0.298 0.000 0.943 118 I CB 2.118 39.995 38.000 -0.204 0.000 1.338 118 I HN 0.725 nan 8.210 nan 0.000 0.482 119 Q N -0.036 119.743 119.800 -0.035 0.000 2.023 119 Q HA 0.346 4.686 4.340 0.000 0.000 0.211 119 Q C -0.405 175.596 176.000 0.000 0.000 0.787 119 Q CA 0.128 55.959 55.803 0.047 0.000 1.035 119 Q CB 0.508 29.287 28.738 0.068 0.000 1.221 119 Q HN 0.761 nan 8.270 nan 0.000 0.443 120 N N 1.565 120.246 118.700 -0.031 0.000 2.642 120 N HA 0.155 4.895 4.740 0.000 0.000 0.308 120 N C -2.650 172.848 175.510 -0.021 0.000 1.914 120 N CA -1.517 51.513 53.050 -0.033 0.000 0.893 120 N CB 0.942 39.388 38.487 -0.069 0.000 1.322 120 N HN -0.052 nan 8.380 nan 0.000 0.490 121 P HA 0.074 nan 4.420 nan 0.000 0.274 121 P C -1.307 176.017 177.300 0.040 0.000 1.291 121 P CA 0.372 63.491 63.100 0.032 0.000 0.815 121 P CB 0.185 31.914 31.700 0.048 0.000 0.897 122 E N 4.920 125.139 120.200 0.031 0.000 2.675 122 E HA 0.308 4.658 4.350 0.000 0.000 0.236 122 E C -2.500 174.095 176.600 -0.008 0.000 1.059 122 E CA -2.378 54.028 56.400 0.010 0.000 0.775 122 E CB 0.883 30.557 29.700 -0.043 0.000 1.356 122 E HN 0.294 nan 8.360 nan 0.000 0.403 123 P HA 0.161 nan 4.420 nan 0.000 0.271 123 P C -0.745 176.537 177.300 -0.029 0.000 1.380 123 P CA 0.272 63.400 63.100 0.047 0.000 0.992 123 P CB 0.884 32.629 31.700 0.074 0.000 1.230 124 A N 3.114 125.818 122.820 -0.194 0.000 2.437 124 A HA 0.788 5.108 4.320 0.000 0.000 0.288 124 A C -0.962 176.303 177.584 -0.533 0.000 1.201 124 A CA -0.653 51.156 52.037 -0.381 0.000 0.795 124 A CB 1.776 20.278 19.000 -0.829 0.000 1.359 124 A HN 0.220 nan 8.150 nan 0.000 0.435 125 V N 1.157 120.786 119.914 -0.475 0.000 2.722 125 V HA 0.248 4.368 4.120 0.000 0.000 0.260 125 V C -1.327 174.633 176.094 -0.225 0.000 0.941 125 V CA -0.339 61.677 62.300 -0.473 0.000 0.888 125 V CB -0.229 31.495 31.823 -0.165 0.000 1.059 125 V HN 0.786 nan 8.190 nan 0.000 0.486 126 Y N 1.753 121.948 120.300 -0.175 0.000 2.370 126 Y HA 0.781 5.331 4.550 0.000 0.000 0.377 126 Y C 0.898 176.813 175.900 0.025 0.000 1.371 126 Y CA 0.147 58.224 58.100 -0.037 0.000 1.756 126 Y CB 0.663 39.097 38.460 -0.043 0.000 1.693 126 Y HN 0.613 nan 8.280 nan 0.000 0.595 127 A N 0.289 123.253 122.820 0.241 0.000 2.479 127 A HA 0.912 5.232 4.320 0.000 0.000 0.296 127 A C -1.709 175.961 177.584 0.144 0.000 1.121 127 A CA -0.786 51.351 52.037 0.167 0.000 0.743 127 A CB 1.350 20.424 19.000 0.123 0.000 1.323 127 A HN 0.728 nan 8.150 nan 0.000 0.415 128 L N -1.544 119.752 121.223 0.121 0.000 2.549 128 L HA 0.852 5.192 4.340 0.000 0.000 0.259 128 L C -1.233 175.675 176.870 0.064 0.000 0.934 128 L CA -1.053 53.840 54.840 0.089 0.000 0.865 128 L CB 1.768 43.886 42.059 0.097 0.000 1.352 128 L HN 0.514 nan 8.230 nan 0.000 0.410 133 P HA 0.116 nan 4.420 nan 0.000 0.239 133 P C 0.528 177.817 177.300 -0.018 0.000 1.184 133 P CA 0.438 63.529 63.100 -0.015 0.000 0.760 133 P CB 0.334 32.027 31.700 -0.012 0.000 0.884 134 R N -2.629 117.856 120.500 -0.025 0.000 2.544 134 R HA 0.261 4.601 4.340 0.000 0.000 0.303 134 R C 0.193 176.476 176.300 -0.030 0.000 0.939 134 R CA 0.192 56.277 56.100 -0.025 0.000 1.102 134 R CB 0.249 30.533 30.300 -0.026 0.000 1.440 134 R HN -0.020 nan 8.270 nan 0.000 0.532 135 S N 1.867 117.545 115.700 -0.037 0.000 2.669 135 S HA 0.204 4.674 4.470 0.000 0.000 0.315 135 S C 0.077 174.657 174.600 -0.032 0.000 1.106 135 S CA -0.445 57.730 58.200 -0.042 0.000 1.107 135 S CB 0.829 63.988 63.200 -0.069 0.000 0.990 135 S HN -0.036 nan 8.310 nan 0.000 0.471 136 Q N 3.131 122.918 119.800 -0.022 0.000 2.380 136 Q HA 0.235 4.575 4.340 0.000 0.000 0.254 136 Q C -0.199 175.794 176.000 -0.012 0.000 0.927 136 Q CA 0.274 56.069 55.803 -0.014 0.000 0.950 136 Q CB -0.350 28.382 28.738 -0.010 0.000 1.206 136 Q HN 0.742 nan 8.270 nan 0.000 0.414 137 D N -1.402 118.987 120.400 -0.018 0.000 4.512 137 D HA 0.127 4.767 4.640 0.000 0.000 0.329 137 D C -1.096 175.194 176.300 -0.016 0.000 1.683 137 D CA -0.028 53.966 54.000 -0.010 0.000 0.980 137 D CB 0.163 40.958 40.800 -0.008 0.000 1.476 137 D HN -0.152 nan 8.370 nan 0.000 0.668 138 S N -0.056 115.636 115.700 -0.013 0.000 3.488 138 S HA -0.093 4.377 4.470 0.000 0.000 0.492 138 S C -0.272 174.354 174.600 0.045 0.000 0.779 138 S CA 0.872 59.058 58.200 -0.023 0.000 1.378 138 S CB -1.831 61.278 63.200 -0.151 0.000 0.924 138 S HN 0.585 nan 8.310 nan 0.000 0.719 139 T N 3.790 118.404 114.554 0.101 0.000 2.737 139 T HA 0.609 4.959 4.350 0.000 0.000 0.296 139 T C 0.064 174.883 174.700 0.198 0.000 0.922 139 T CA 0.088 62.265 62.100 0.128 0.000 1.079 139 T CB -0.271 68.664 68.868 0.112 0.000 0.892 139 T HN 0.724 nan 8.240 nan 0.000 0.514 140 L N 2.942 124.286 121.223 0.201 0.000 2.630 140 L HA 0.985 5.325 4.340 0.000 0.000 0.249 140 L C -1.559 175.450 176.870 0.232 0.000 1.130 140 L CA -1.287 53.708 54.840 0.258 0.000 0.987 140 L CB 1.242 43.538 42.059 0.394 0.000 1.575 140 L HN 0.585 nan 8.230 nan 0.000 0.386 141 c N 1.221 119.999 118.600 0.296 0.000 2.782 141 c HA 0.745 5.315 4.570 0.000 0.000 0.328 141 c C -0.702 173.613 174.090 0.375 0.000 1.145 141 c CA -0.680 55.835 56.329 0.310 0.000 1.358 141 c CB 1.109 43.850 42.510 0.385 0.000 1.841 141 c HN 0.779 nan 8.230 nan 0.000 0.477 142 L N 2.321 123.713 121.223 0.283 0.000 2.329 142 L HA 0.756 5.097 4.340 0.000 0.000 0.279 142 L C -1.348 175.662 176.870 0.234 0.000 1.014 142 L CA 0.086 55.107 54.840 0.301 0.000 0.814 142 L CB 1.271 43.446 42.059 0.193 0.000 1.257 142 L HN 0.736 nan 8.230 nan 0.000 0.424 143 F N 2.057 122.092 119.950 0.142 0.000 2.452 143 F HA 0.716 5.243 4.527 0.000 0.000 0.353 143 F C 0.650 176.486 175.800 0.060 0.000 1.089 143 F CA -0.360 57.715 58.000 0.125 0.000 1.080 143 F CB 1.614 40.702 39.000 0.147 0.000 1.399 143 F HN 0.522 nan 8.300 nan 0.000 0.492 144 T N 1.144 115.856 114.554 0.263 0.000 4.142 144 T HA 0.254 4.604 4.350 0.000 0.000 0.429 144 T C -2.434 172.270 174.700 0.007 0.000 1.124 144 T CA -0.723 61.409 62.100 0.054 0.000 1.062 144 T CB -0.292 68.534 68.868 -0.069 0.000 1.278 144 T HN 0.696 nan 8.240 nan 0.000 0.444 145 D N 3.091 123.417 120.400 -0.123 0.000 5.036 145 D HA -0.079 4.561 4.640 0.000 0.000 0.231 145 D C -0.708 175.578 176.300 -0.024 0.000 1.396 145 D CA 1.618 55.510 54.000 -0.179 0.000 1.180 145 D CB -1.101 39.630 40.800 -0.115 0.000 0.614 145 D HN 0.721 nan 8.370 nan 0.000 0.300 146 F N -0.737 119.192 119.950 -0.034 0.000 2.693 146 F HA 0.535 5.062 4.527 0.000 0.000 0.309 146 F C -0.898 174.882 175.800 -0.033 0.000 1.129 146 F CA -1.451 56.541 58.000 -0.014 0.000 0.948 146 F CB 0.941 39.946 39.000 0.009 0.000 1.315 146 F HN -0.179 nan 8.300 nan 0.000 0.447 147 D N 1.490 122.105 120.400 0.360 0.000 2.317 147 D HA 0.250 4.890 4.640 0.000 0.000 0.252 147 D C 0.126 176.586 176.300 0.267 0.000 1.174 147 D CA 0.114 54.251 54.000 0.228 0.000 0.866 147 D CB 1.406 42.280 40.800 0.124 0.000 1.127 147 D HN 0.679 nan 8.370 nan 0.000 0.467 148 S N 2.563 118.403 115.700 0.235 0.000 4.175 148 S HA 0.069 4.539 4.470 0.000 0.000 0.193 148 S C 0.569 175.225 174.600 0.093 0.000 1.373 148 S CA -0.307 58.009 58.200 0.193 0.000 0.908 148 S CB 0.309 63.616 63.200 0.179 0.000 1.547 148 S HN 0.332 nan 8.310 nan 0.000 0.440 149 Q N 0.357 120.186 119.800 0.048 0.000 2.225 149 Q HA 0.384 4.724 4.340 0.000 0.000 0.230 149 Q C 0.112 176.104 176.000 -0.013 0.000 0.729 149 Q CA 0.240 56.056 55.803 0.022 0.000 0.918 149 Q CB 0.482 29.238 28.738 0.031 0.000 1.262 149 Q HN 0.615 nan 8.270 nan 0.000 0.473 150 I N 3.453 123.998 120.570 -0.043 0.000 2.385 150 I HA 0.169 4.339 4.170 0.000 0.000 0.294 150 I C 0.316 176.360 176.117 -0.122 0.000 0.988 150 I CA -0.690 60.568 61.300 -0.070 0.000 1.265 150 I CB 1.199 39.157 38.000 -0.070 0.000 1.388 150 I HN 0.143 nan 8.210 nan 0.000 0.480 151 N N 4.924 123.564 118.700 -0.099 0.000 2.514 151 N HA 0.287 5.027 4.740 0.000 0.000 0.277 151 N C -0.770 174.650 175.510 -0.150 0.000 1.126 151 N CA -0.824 52.156 53.050 -0.117 0.000 0.978 151 N CB 1.321 39.765 38.487 -0.071 0.000 1.106 151 N HN 0.234 nan 8.380 nan 0.000 0.461 152 V N 2.731 122.523 119.914 -0.202 0.000 2.599 152 V HA 0.099 4.219 4.120 0.000 0.000 0.300 152 V C -1.462 174.577 176.094 -0.092 0.000 1.034 152 V CA -1.055 61.116 62.300 -0.216 0.000 1.115 152 V CB 0.128 31.788 31.823 -0.271 0.000 0.934 152 V HN 0.805 nan 8.190 nan 0.000 0.485 153 P HA 0.158 nan 4.420 nan 0.000 0.269 153 P C 0.010 177.312 177.300 0.003 0.000 1.252 153 P CA -0.039 63.078 63.100 0.028 0.000 0.780 153 P CB 0.626 32.406 31.700 0.134 0.000 0.829 154 K N 1.407 121.782 120.400 -0.041 0.000 2.706 154 K HA 0.276 4.596 4.320 0.000 0.000 0.290 154 K C 0.713 177.244 176.600 -0.115 0.000 1.063 154 K CA 0.148 56.391 56.287 -0.074 0.000 0.967 154 K CB -0.014 32.438 32.500 -0.079 0.000 1.157 154 K HN 0.377 nan 8.250 nan 0.000 0.476 155 T N -0.170 114.275 114.554 -0.182 0.000 2.900 155 T HA 0.490 4.840 4.350 0.000 0.000 0.303 155 T C -1.161 173.376 174.700 -0.271 0.000 1.142 155 T CA -0.872 61.079 62.100 -0.248 0.000 1.007 155 T CB 0.859 69.523 68.868 -0.341 0.000 1.156 155 T HN 0.544 nan 8.240 nan 0.000 0.490 156 M N 2.678 122.135 119.600 -0.237 0.000 3.200 156 M HA 0.599 5.079 4.480 0.000 0.000 0.335 156 M C -0.554 175.633 176.300 -0.188 0.000 1.446 156 M CA -0.606 54.575 55.300 -0.197 0.000 0.691 156 M CB 0.424 32.946 32.600 -0.130 0.000 1.409 156 M HN 0.541 nan 8.290 nan 0.000 0.488 157 E N 1.231 121.282 120.200 -0.248 0.000 2.428 157 E HA 0.139 4.489 4.350 0.000 0.000 0.307 157 E C -1.271 175.218 176.600 -0.186 0.000 0.902 157 E CA -0.031 56.261 56.400 -0.179 0.000 0.799 157 E CB 1.878 31.480 29.700 -0.163 0.000 1.351 157 E HN 0.358 nan 8.360 nan 0.000 0.392 158 S N 3.095 118.738 115.700 -0.095 0.000 3.570 158 S HA 0.267 4.737 4.470 0.000 0.000 0.259 158 S C 0.625 175.291 174.600 0.110 0.000 1.150 158 S CA 1.298 59.513 58.200 0.026 0.000 1.139 158 S CB -0.750 62.490 63.200 0.067 0.000 1.624 158 S HN 0.683 nan 8.310 nan 0.000 0.525 159 G N 1.808 110.693 108.800 0.141 0.000 4.476 159 G HA2 0.157 4.117 3.960 0.000 0.000 0.169 159 G HA3 0.157 4.117 3.960 0.000 0.000 0.169 159 G C -0.170 174.839 174.900 0.181 0.000 0.802 159 G CA -0.033 45.167 45.100 0.165 0.000 0.782 159 G HN 0.577 nan 8.290 nan 0.000 0.461 160 T N 0.998 115.634 114.554 0.136 0.000 3.295 160 T HA 0.588 4.938 4.350 0.000 0.000 0.331 160 T C -1.527 173.199 174.700 0.043 0.000 1.142 160 T CA -0.371 61.790 62.100 0.101 0.000 1.078 160 T CB 1.756 70.561 68.868 -0.105 0.000 1.150 160 T HN 0.065 nan 8.240 nan 0.000 0.465 161 F N 2.011 121.866 119.950 -0.159 0.000 2.629 161 F HA 0.797 5.324 4.527 0.000 0.000 0.386 161 F C 0.039 175.723 175.800 -0.193 0.000 1.135 161 F CA -1.501 56.401 58.000 -0.164 0.000 1.116 161 F CB 0.843 39.748 39.000 -0.158 0.000 1.426 161 F HN 0.259 nan 8.300 nan 0.000 0.501 162 I N -0.310 120.286 120.570 0.042 0.000 2.894 162 I HA 0.275 4.445 4.170 0.000 0.000 0.302 162 I C -0.116 175.978 176.117 -0.039 0.000 1.188 162 I CA -0.685 60.594 61.300 -0.035 0.000 1.014 162 I CB 1.670 39.652 38.000 -0.031 0.000 1.242 162 I HN 0.637 nan 8.210 nan 0.000 0.430 163 T N -0.702 113.809 114.554 -0.072 0.000 2.867 163 T HA 0.420 4.770 4.350 0.000 0.000 0.286 163 T C 0.325 174.987 174.700 -0.063 0.000 1.022 163 T CA -0.375 61.685 62.100 -0.066 0.000 0.933 163 T CB 1.588 70.415 68.868 -0.068 0.000 1.280 163 T HN 0.517 nan 8.240 nan 0.000 0.566 164 D N 0.625 120.998 120.400 -0.045 0.000 2.799 164 D HA 0.507 5.147 4.640 0.000 0.000 0.267 164 D C 0.454 176.720 176.300 -0.057 0.000 1.468 164 D CA 0.313 54.285 54.000 -0.047 0.000 1.077 164 D CB -0.057 40.739 40.800 -0.006 0.000 1.065 164 D HN 0.841 nan 8.370 nan 0.000 0.359 165 A N -0.135 122.697 122.820 0.020 0.000 2.599 165 A HA 0.581 4.901 4.320 0.000 0.000 0.294 165 A C -0.643 177.027 177.584 0.144 0.000 1.055 165 A CA -0.281 51.818 52.037 0.104 0.000 0.683 165 A CB 1.503 20.604 19.000 0.168 0.000 1.278 165 A HN 0.272 nan 8.150 nan 0.000 0.412 166 T N -2.221 112.442 114.554 0.183 0.000 2.647 166 T HA 0.911 5.261 4.350 0.000 0.000 0.295 166 T C -0.418 174.343 174.700 0.102 0.000 1.126 166 T CA -0.089 62.097 62.100 0.143 0.000 1.040 166 T CB 0.777 69.713 68.868 0.113 0.000 1.472 166 T HN 2.299 nan 8.240 nan 0.000 0.500 167 V N -1.065 118.896 119.914 0.079 0.000 3.178 167 V HA 0.894 5.014 4.120 0.000 0.000 0.302 167 V C -1.625 174.463 176.094 -0.011 0.000 1.262 167 V CA -1.473 60.813 62.300 -0.023 0.000 1.030 167 V CB 1.380 33.191 31.823 -0.020 0.000 1.074 167 V HN 1.326 nan 8.190 nan 0.000 0.438 168 L N -0.152 121.020 121.223 -0.084 0.000 2.505 168 L HA 0.899 5.239 4.340 0.000 0.000 0.266 168 L C -1.153 175.661 176.870 -0.093 0.000 0.954 168 L CA -0.439 54.369 54.840 -0.055 0.000 0.852 168 L CB 1.692 43.722 42.059 -0.048 0.000 1.282 168 L HN 0.816 nan 8.230 nan 0.000 0.403 169 D N 2.867 123.236 120.400 -0.052 0.000 2.217 169 D HA 0.747 5.387 4.640 0.000 0.000 0.248 169 D C -0.651 175.619 176.300 -0.049 0.000 1.008 169 D CA -0.454 53.508 54.000 -0.063 0.000 0.914 169 D CB 2.076 42.866 40.800 -0.017 0.000 1.182 169 D HN 0.743 nan 8.370 nan 0.000 0.451 170 M N 1.567 121.131 119.600 -0.060 0.000 2.812 170 M HA 0.364 4.844 4.480 0.000 0.000 0.285 170 M C -0.151 176.125 176.300 -0.040 0.000 1.216 170 M CA -0.662 54.609 55.300 -0.047 0.000 0.749 170 M CB 1.663 34.227 32.600 -0.059 0.000 1.756 170 M HN 0.299 nan 8.290 nan 0.000 0.439 171 K N 0.099 120.479 120.400 -0.033 0.000 2.361 171 K HA 0.269 4.589 4.320 0.000 0.000 0.196 171 K C 0.409 176.989 176.600 -0.035 0.000 1.039 171 K CA 0.146 56.418 56.287 -0.026 0.000 1.001 171 K CB 0.058 32.548 32.500 -0.018 0.000 0.795 171 K HN 0.624 nan 8.250 nan 0.000 0.495 172 A N 1.304 124.096 122.820 -0.046 0.000 2.565 172 A HA -0.040 4.280 4.320 0.000 0.000 0.237 172 A C 0.552 178.098 177.584 -0.063 0.000 1.053 172 A CA 0.076 52.082 52.037 -0.053 0.000 0.755 172 A CB 0.014 18.976 19.000 -0.064 0.000 0.980 172 A HN 0.142 nan 8.150 nan 0.000 0.506 173 M N 2.045 121.612 119.600 -0.055 0.000 2.941 173 M HA 0.076 4.556 4.480 0.000 0.000 0.199 173 M C 0.531 176.778 176.300 -0.090 0.000 1.245 173 M CA 0.803 56.068 55.300 -0.059 0.000 1.137 173 M CB -0.786 31.791 32.600 -0.039 0.000 1.712 173 M HN 0.712 nan 8.290 nan 0.000 0.433 174 D N -1.807 118.523 120.400 -0.117 0.000 3.422 174 D HA 0.025 4.665 4.640 0.000 0.000 0.277 174 D C -0.630 175.560 176.300 -0.183 0.000 1.625 174 D CA 0.135 54.032 54.000 -0.171 0.000 0.811 174 D CB 0.184 40.893 40.800 -0.150 0.000 1.454 174 D HN -0.031 nan 8.370 nan 0.000 0.573 175 S N 0.829 116.433 115.700 -0.159 0.000 3.613 175 S HA 0.056 4.526 4.470 0.000 0.000 0.220 175 S C 0.836 175.300 174.600 -0.226 0.000 1.261 175 S CA 0.209 58.314 58.200 -0.158 0.000 1.143 175 S CB -0.259 62.874 63.200 -0.113 0.000 1.315 175 S HN 0.144 nan 8.310 nan 0.000 0.450 176 K N 1.740 121.969 120.400 -0.285 0.000 3.000 176 K HA 0.172 4.492 4.320 0.000 0.000 0.239 176 K C 0.155 176.527 176.600 -0.381 0.000 1.269 176 K CA -0.129 55.922 56.287 -0.394 0.000 1.220 176 K CB 0.422 32.650 32.500 -0.454 0.000 1.645 176 K HN 0.169 nan 8.250 nan 0.000 0.423 177 S N 1.097 116.612 115.700 -0.307 0.000 2.545 177 S HA 0.238 4.708 4.470 0.000 0.000 0.275 177 S C -0.188 174.215 174.600 -0.329 0.000 1.299 177 S CA -0.424 57.611 58.200 -0.275 0.000 1.048 177 S CB 0.444 63.535 63.200 -0.181 0.000 0.938 177 S HN 0.381 nan 8.310 nan 0.000 0.496 178 N N 1.582 120.039 118.700 -0.404 0.000 3.312 178 N HA 0.949 5.689 4.740 0.000 0.000 0.361 178 N C -0.103 175.335 175.510 -0.119 0.000 1.476 178 N CA -0.283 52.492 53.050 -0.459 0.000 0.669 178 N CB 0.840 38.569 38.487 -1.263 0.000 1.629 178 N HN 0.863 nan 8.380 nan 0.000 0.612 179 G N -1.901 107.011 108.800 0.186 0.000 2.336 179 G HA2 0.547 4.507 3.960 0.000 0.000 0.300 179 G HA3 0.547 4.507 3.960 0.000 0.000 0.300 179 G C -2.076 172.997 174.900 0.287 0.000 1.375 179 G CA -0.112 45.218 45.100 0.383 0.000 0.885 179 G HN 0.792 nan 8.290 nan 0.000 0.599 180 A N 0.464 123.336 122.820 0.086 0.000 2.969 180 A HA 0.618 4.938 4.320 0.000 0.000 0.303 180 A C -0.232 177.373 177.584 0.037 0.000 1.198 180 A CA -0.465 51.523 52.037 -0.082 0.000 0.819 180 A CB -0.147 18.610 19.000 -0.405 0.000 1.385 180 A HN 0.966 nan 8.150 nan 0.000 0.479 181 I N 1.580 122.238 120.570 0.147 0.000 2.588 181 I HA 0.462 4.632 4.170 0.000 0.000 0.283 181 I C 0.720 176.904 176.117 0.111 0.000 1.119 181 I CA 0.381 61.816 61.300 0.226 0.000 1.419 181 I CB 1.458 39.615 38.000 0.262 0.000 1.394 181 I HN 0.686 nan 8.210 nan 0.000 0.562 182 A N 6.667 129.588 122.820 0.168 0.000 2.513 182 A HA 0.644 4.964 4.320 0.000 0.000 0.296 182 A C -1.232 176.428 177.584 0.127 0.000 1.052 182 A CA -0.673 51.346 52.037 -0.029 0.000 0.714 182 A CB 0.748 19.748 19.000 0.000 0.000 1.279 182 A HN 0.840 nan 8.150 nan 0.000 0.397 183 W N 1.365 122.728 121.300 0.105 0.000 3.583 183 W HA 0.872 5.532 4.660 0.000 0.000 0.376 183 W C -0.074 176.497 176.519 0.086 0.000 1.282 183 W CA -0.549 56.852 57.345 0.092 0.000 0.959 183 W CB 0.398 29.909 29.460 0.085 0.000 1.968 183 W HN 1.404 nan 8.180 nan 0.000 0.640 184 S N -0.460 115.570 115.700 0.550 0.000 2.579 184 S HA 0.202 4.672 4.470 0.000 0.000 0.290 184 S C -1.025 173.791 174.600 0.360 0.000 1.123 184 S CA -0.542 57.888 58.200 0.383 0.000 0.894 184 S CB 0.513 63.868 63.200 0.258 0.000 1.095 184 S HN 0.806 nan 8.310 nan 0.000 0.450 185 N N 0.902 119.787 118.700 0.309 0.000 2.251 185 N HA 0.232 4.972 4.740 0.000 0.000 0.217 185 N C 0.185 175.805 175.510 0.183 0.000 1.124 185 N CA -0.378 52.797 53.050 0.209 0.000 0.843 185 N CB 0.343 38.936 38.487 0.177 0.000 1.024 185 N HN 0.609 nan 8.380 nan 0.000 0.501 186 Q N 0.682 120.629 119.800 0.246 0.000 2.214 186 Q HA 0.341 4.681 4.340 0.000 0.000 0.168 186 Q C 0.439 176.541 176.000 0.170 0.000 1.047 186 Q CA -0.399 55.561 55.803 0.262 0.000 1.102 186 Q CB 0.127 29.121 28.738 0.426 0.000 1.458 186 Q HN 0.379 nan 8.270 nan 0.000 0.561 187 T N -1.778 112.811 114.554 0.058 0.000 2.652 187 T HA 0.046 4.396 4.350 0.000 0.000 0.345 187 T C 0.434 174.860 174.700 -0.456 0.000 1.051 187 T CA -0.081 61.876 62.100 -0.238 0.000 1.021 187 T CB -0.220 68.439 68.868 -0.350 0.000 1.141 187 T HN 0.445 nan 8.240 nan 0.000 0.518 188 S N 0.685 116.104 115.700 -0.468 0.000 2.519 188 S HA 0.260 4.730 4.470 0.000 0.000 0.310 188 S C -1.317 172.949 174.600 -0.556 0.000 1.201 188 S CA -0.639 57.347 58.200 -0.356 0.000 1.179 188 S CB -1.671 61.398 63.200 -0.219 0.000 1.104 188 S HN 0.446 nan 8.310 nan 0.000 0.527 189 F N 3.880 123.836 119.950 0.011 0.000 2.532 189 F HA 0.276 4.803 4.527 0.000 0.000 0.365 189 F C 1.287 177.083 175.800 -0.006 0.000 1.112 189 F CA -0.943 57.054 58.000 -0.006 0.000 1.082 189 F CB 0.778 39.773 39.000 -0.008 0.000 1.319 189 F HN 0.578 nan 8.300 nan 0.000 0.457 190 T N -1.915 112.716 114.554 0.130 0.000 4.842 190 T HA -0.005 4.345 4.350 0.000 0.000 0.411 190 T C 0.462 175.199 174.700 0.060 0.000 1.089 190 T CA 0.038 62.185 62.100 0.079 0.000 0.931 190 T CB 0.000 68.898 68.868 0.050 0.000 1.582 190 T HN 0.511 nan 8.240 nan 0.000 0.470 191 c N 1.285 119.907 118.600 0.036 0.000 3.276 191 c HA 0.574 5.144 4.570 0.000 0.000 0.226 191 c C 0.723 174.818 174.090 0.007 0.000 1.502 191 c CA -0.465 55.860 56.329 -0.007 0.000 1.488 191 c CB -1.647 40.915 42.510 0.087 0.000 2.014 191 c HN 0.850 nan 8.230 nan 0.000 0.492 192 Q N -1.071 118.706 119.800 -0.038 0.000 1.752 192 Q HA 0.003 4.343 4.340 0.000 0.000 0.169 192 Q C 0.120 176.113 176.000 -0.011 0.000 0.747 192 Q CA 0.100 55.917 55.803 0.024 0.000 0.814 192 Q CB 0.339 29.112 28.738 0.059 0.000 1.218 192 Q HN 0.429 nan 8.270 nan 0.000 0.384 193 D N 0.417 120.785 120.400 -0.054 0.000 2.363 193 D HA -0.011 4.629 4.640 0.000 0.000 0.220 193 D C 1.143 177.374 176.300 -0.115 0.000 0.994 193 D CA 0.812 54.799 54.000 -0.022 0.000 0.890 193 D CB 0.520 41.370 40.800 0.084 0.000 0.906 193 D HN 0.203 nan 8.370 nan 0.000 0.530 194 I N -2.073 118.373 120.570 -0.206 0.000 4.866 194 I HA 0.189 4.359 4.170 0.000 0.000 0.325 194 I C -0.096 176.058 176.117 0.062 0.000 1.240 194 I CA -0.007 61.194 61.300 -0.165 0.000 1.355 194 I CB 0.413 38.226 38.000 -0.312 0.000 1.395 194 I HN -0.171 nan 8.210 nan 0.000 0.479 195 F N 1.886 121.864 119.950 0.046 0.000 2.811 195 F HA 0.203 4.730 4.527 0.000 0.000 0.292 195 F C 1.491 177.317 175.800 0.043 0.000 1.240 195 F CA -0.316 57.721 58.000 0.061 0.000 1.422 195 F CB -0.330 38.730 39.000 0.100 0.000 1.045 195 F HN -0.038 nan 8.300 nan 0.000 0.512 196 K N 0.715 121.220 120.400 0.175 0.000 2.211 196 K HA -0.116 4.204 4.320 0.000 0.000 0.203 196 K C 0.718 177.373 176.600 0.092 0.000 1.050 196 K CA 1.147 57.497 56.287 0.106 0.000 0.945 196 K CB 0.003 32.540 32.500 0.061 0.000 0.732 196 K HN 0.424 nan 8.250 nan 0.000 0.451 197 E N 0.037 120.295 120.200 0.097 0.000 2.876 197 E HA 0.096 4.446 4.350 0.000 0.000 0.208 197 E C -0.648 175.988 176.600 0.061 0.000 0.981 197 E CA -0.203 56.236 56.400 0.065 0.000 1.174 197 E CB 1.176 30.902 29.700 0.043 0.000 1.047 197 E HN 0.036 nan 8.360 nan 0.000 0.477 204 A N -0.943 121.909 122.820 0.053 0.000 2.493 204 A HA 0.706 5.026 4.320 0.000 0.000 0.300 204 A C -1.177 176.451 177.584 0.074 0.000 1.152 204 A CA 0.219 52.295 52.037 0.065 0.000 0.643 204 A CB 0.994 20.045 19.000 0.085 0.000 1.316 204 A HN 0.194 nan 8.150 nan 0.000 0.469 205 T N -1.692 112.918 114.554 0.092 0.000 2.792 205 T HA 0.628 4.978 4.350 0.000 0.000 0.303 205 T C -2.288 172.507 174.700 0.158 0.000 1.310 205 T CA -0.137 62.018 62.100 0.092 0.000 1.007 205 T CB 1.139 70.040 68.868 0.054 0.000 1.335 205 T HN 0.787 nan 8.240 nan 0.000 0.504 206 Y N 1.898 122.018 120.300 -0.300 0.000 2.681 206 Y HA 0.391 4.941 4.550 0.000 0.000 0.347 206 Y C -2.288 173.408 175.900 -0.339 0.000 1.029 206 Y CA -2.448 55.425 58.100 -0.378 0.000 1.279 206 Y CB 1.029 39.072 38.460 -0.695 0.000 1.096 206 Y HN 0.409 nan 8.280 nan 0.000 0.580 207 P HA 0.067 nan 4.420 nan 0.000 0.259 207 P C -0.060 177.214 177.300 -0.043 0.000 1.211 207 P CA 0.618 63.681 63.100 -0.063 0.000 0.810 207 P CB 0.594 32.262 31.700 -0.052 0.000 0.815 208 S N 1.595 117.288 115.700 -0.012 0.000 2.614 208 S HA 0.525 4.995 4.470 0.000 0.000 0.265 208 S C 0.809 175.433 174.600 0.040 0.000 1.303 208 S CA -0.189 58.039 58.200 0.046 0.000 1.000 208 S CB 1.015 64.283 63.200 0.114 0.000 0.935 208 S HN 0.418 nan 8.310 nan 0.000 0.551 209 S N -0.028 115.702 115.700 0.050 0.000 5.850 209 S HA 0.313 4.783 4.470 0.000 0.000 0.129 209 S C -1.547 173.076 174.600 0.038 0.000 1.325 209 S CA -0.433 57.789 58.200 0.035 0.000 1.100 209 S CB 0.154 63.366 63.200 0.021 0.000 1.972 209 S HN 0.727 nan 8.310 nan 0.000 0.645 210 D N 1.660 122.080 120.400 0.033 0.000 2.861 210 D HA 0.414 5.054 4.640 0.000 0.000 0.216 210 D C -0.499 175.818 176.300 0.028 0.000 1.323 210 D CA -0.369 53.649 54.000 0.030 0.000 0.917 210 D CB 1.615 42.428 40.800 0.022 0.000 1.582 210 D HN 0.380 nan 8.370 nan 0.000 0.576 211 V N 2.154 122.087 119.914 0.032 0.000 3.061 211 V HA 0.350 4.470 4.120 0.000 0.000 0.306 211 V C -2.015 174.090 176.094 0.020 0.000 1.118 211 V CA -0.897 61.420 62.300 0.028 0.000 1.231 211 V CB -0.381 31.459 31.823 0.029 0.000 0.956 211 V HN 0.512 nan 8.190 nan 0.000 0.499 212 P HA 0.233 nan 4.420 nan 0.000 0.259 212 P C 0.176 177.483 177.300 0.011 0.000 1.211 212 P CA -0.094 63.014 63.100 0.012 0.000 0.810 212 P CB -0.321 31.386 31.700 0.011 0.000 0.815 213 C N 0.000 119.306 119.300 0.009 0.000 2.653 213 C HA 0.000 4.460 4.460 0.000 0.000 0.325 213 C CA 0.000 59.023 59.018 0.008 0.000 1.963 213 C CB 0.000 27.745 27.740 0.008 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568