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 2bss_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFHT SVSRPGRGEP RFITVGYVDD TLFVRFDSDA ASPREEPRAP DATA SEQUENCE WIEQEGPEYW DRETQICKAK AQTDREDLRT LLRYYNQSEA GSHTLQNMYG DATA SEQUENCE cDVGPDGRLL RGYHQNAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGEcVEWLRR YLENGKETLQ RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.976 3.960 0.026 0.000 0.244 1 G C 0.000 174.773 174.900 -0.211 0.000 0.946 1 G CA 0.000 45.028 45.100 -0.119 0.000 0.502 2 S N 0.516 116.055 115.700 -0.269 0.000 2.646 2 S HA 0.773 5.258 4.470 0.026 0.000 0.276 2 S C -0.741 173.560 174.600 -0.497 0.000 1.222 2 S CA -0.469 57.591 58.200 -0.234 0.000 1.014 2 S CB 0.875 64.011 63.200 -0.106 0.000 0.991 2 S HN 0.523 nan 8.310 nan 0.000 0.533 3 H N 0.021 119.103 119.070 0.020 0.000 2.949 3 H HA 0.685 5.257 4.556 0.027 0.000 0.356 3 H C -0.599 174.760 175.328 0.052 0.000 1.212 3 H CA -0.658 55.409 56.048 0.031 0.000 1.136 3 H CB 1.915 31.688 29.762 0.019 0.000 1.869 3 H HN 0.723 nan 8.280 nan 0.000 0.556 4 S N 0.563 116.387 115.700 0.207 0.000 2.579 4 S HA 0.630 5.116 4.470 0.026 0.000 0.272 4 S C -0.849 173.851 174.600 0.167 0.000 1.141 4 S CA -0.953 57.342 58.200 0.158 0.000 0.843 4 S CB 2.802 66.064 63.200 0.103 0.000 1.122 4 S HN 0.603 nan 8.310 nan 0.000 0.468 5 M N 1.898 121.589 119.600 0.153 0.000 2.393 5 M HA 0.649 5.145 4.480 0.026 0.000 0.299 5 M C -1.750 174.585 176.300 0.058 0.000 1.103 5 M CA -0.341 55.052 55.300 0.155 0.000 0.910 5 M CB 1.660 34.382 32.600 0.202 0.000 1.659 5 M HN 0.822 nan 8.290 nan 0.000 0.445 6 R N 3.330 123.808 120.500 -0.037 0.000 2.651 6 R HA 0.441 4.796 4.340 0.026 0.000 0.278 6 R C -2.174 173.829 176.300 -0.495 0.000 1.010 6 R CA -0.632 55.297 56.100 -0.285 0.000 0.896 6 R CB 1.996 32.073 30.300 -0.372 0.000 1.211 6 R HN 0.702 nan 8.270 nan 0.000 0.456 7 Y N 1.499 121.498 120.300 -0.503 0.000 2.341 7 Y HA 0.475 5.040 4.550 0.025 0.000 0.338 7 Y C -0.336 175.119 175.900 -0.743 0.000 0.965 7 Y CA -0.607 57.173 58.100 -0.534 0.000 1.108 7 Y CB 1.384 39.439 38.460 -0.675 0.000 1.180 7 Y HN 0.376 nan 8.280 nan 0.000 0.458 8 F N 2.668 122.456 119.950 -0.269 0.000 2.458 8 F HA 0.540 5.083 4.527 0.025 0.000 0.336 8 F C -0.458 175.078 175.800 -0.440 0.000 1.114 8 F CA -0.820 57.063 58.000 -0.195 0.000 0.987 8 F CB 1.276 40.255 39.000 -0.036 0.000 1.130 8 F HN 0.473 nan 8.300 nan 0.000 0.458 9 H N -0.293 118.909 119.070 0.221 0.000 2.679 9 H HA 0.660 5.231 4.556 0.026 0.000 0.360 9 H C -0.967 174.444 175.328 0.140 0.000 1.105 9 H CA -1.123 55.002 56.048 0.129 0.000 1.196 9 H CB 1.868 31.802 29.762 0.286 0.000 1.636 9 H HN 0.437 nan 8.280 nan 0.000 0.531 10 T N 1.897 116.529 114.554 0.130 0.000 2.921 10 T HA 0.563 4.928 4.350 0.026 0.000 0.297 10 T C -0.543 174.278 174.700 0.203 0.000 1.013 10 T CA -0.843 61.350 62.100 0.154 0.000 0.990 10 T CB 1.318 70.230 68.868 0.074 0.000 1.023 10 T HN 0.530 nan 8.240 nan 0.000 0.447 11 S N 1.881 117.745 115.700 0.274 0.000 2.561 11 S HA 0.676 5.161 4.470 0.026 0.000 0.303 11 S C -0.670 174.042 174.600 0.187 0.000 1.110 11 S CA -0.678 57.704 58.200 0.303 0.000 1.034 11 S CB 1.404 64.805 63.200 0.335 0.000 1.010 11 S HN 0.527 nan 8.310 nan 0.000 0.482 12 V N 3.495 123.499 119.914 0.149 0.000 2.443 12 V HA 0.450 4.586 4.120 0.026 0.000 0.293 12 V C 0.257 176.406 176.094 0.091 0.000 1.021 12 V CA -0.862 61.497 62.300 0.098 0.000 0.848 12 V CB 1.662 33.520 31.823 0.059 0.000 0.998 12 V HN 0.974 nan 8.190 nan 0.000 0.424 13 S N 5.004 120.760 115.700 0.094 0.000 2.585 13 S HA 0.594 5.080 4.470 0.026 0.000 0.273 13 S C 0.125 174.753 174.600 0.048 0.000 1.339 13 S CA -0.699 57.552 58.200 0.084 0.000 1.028 13 S CB 0.643 63.914 63.200 0.118 0.000 0.906 13 S HN 0.904 nan 8.310 nan 0.000 0.528 14 R N -0.464 120.062 120.500 0.042 0.000 2.754 14 R HA 0.356 4.711 4.340 0.026 0.000 0.255 14 R C -3.424 172.891 176.300 0.025 0.000 1.723 14 R CA -1.598 54.515 56.100 0.023 0.000 1.596 14 R CB -0.225 30.087 30.300 0.021 0.000 1.424 14 R HN 0.339 nan 8.270 nan 0.000 0.662 15 P HA -0.028 nan 4.420 nan 0.000 0.261 15 P C 0.975 178.287 177.300 0.019 0.000 1.173 15 P CA 1.907 65.024 63.100 0.029 0.000 0.760 15 P CB 0.771 32.492 31.700 0.035 0.000 0.783 16 G N 3.182 111.993 108.800 0.018 0.000 2.199 16 G HA2 -0.302 3.673 3.960 0.026 0.000 0.254 16 G HA3 -0.302 3.673 3.960 0.026 0.000 0.254 16 G C 0.583 175.490 174.900 0.012 0.000 0.982 16 G CA -0.207 44.901 45.100 0.013 0.000 0.632 16 G HN 0.585 nan 8.290 nan 0.000 0.529 17 R N 0.210 120.718 120.500 0.014 0.000 2.727 17 R HA 0.505 4.861 4.340 0.026 0.000 0.410 17 R C 1.031 177.341 176.300 0.017 0.000 1.101 17 R CA 0.314 56.422 56.100 0.013 0.000 1.045 17 R CB 0.614 30.920 30.300 0.010 0.000 1.380 17 R HN 1.487 nan 8.270 nan 0.000 0.587 18 G N 1.104 109.916 108.800 0.019 0.000 2.698 18 G HA2 -0.216 3.760 3.960 0.026 0.000 0.225 18 G HA3 -0.216 3.760 3.960 0.026 0.000 0.225 18 G C -0.621 174.297 174.900 0.030 0.000 1.345 18 G CA -0.875 44.239 45.100 0.023 0.000 0.871 18 G HN 0.151 nan 8.290 nan 0.000 0.540 19 E N 0.856 121.077 120.200 0.034 0.000 2.392 19 E HA 0.389 4.755 4.350 0.026 0.000 0.256 19 E C -1.914 174.721 176.600 0.059 0.000 1.145 19 E CA -1.193 55.233 56.400 0.043 0.000 0.929 19 E CB -0.006 29.719 29.700 0.041 0.000 0.998 19 E HN 0.281 nan 8.360 nan 0.000 0.442 20 P HA 0.031 nan 4.420 nan 0.000 0.266 20 P C -0.208 177.170 177.300 0.130 0.000 1.195 20 P CA 0.271 63.429 63.100 0.096 0.000 0.768 20 P CB 0.450 32.212 31.700 0.104 0.000 0.838 21 R N 2.787 123.365 120.500 0.130 0.000 2.441 21 R HA 0.454 4.810 4.340 0.026 0.000 0.284 21 R C -1.168 175.284 176.300 0.253 0.000 1.070 21 R CA -0.274 55.917 56.100 0.152 0.000 1.047 21 R CB 0.136 30.489 30.300 0.089 0.000 1.016 21 R HN 0.361 nan 8.270 nan 0.000 0.477 22 F N 5.835 125.854 119.950 0.114 0.000 2.539 22 F HA 0.531 5.073 4.527 0.025 0.000 0.318 22 F C -1.416 174.503 175.800 0.197 0.000 1.135 22 F CA -0.856 57.242 58.000 0.163 0.000 0.915 22 F CB 1.076 40.195 39.000 0.198 0.000 1.176 22 F HN 0.341 nan 8.300 nan 0.000 0.440 23 I N 5.026 125.275 120.570 -0.535 0.000 2.533 23 I HA 0.443 4.628 4.170 0.026 0.000 0.290 23 I C -0.696 175.090 176.117 -0.551 0.000 1.056 23 I CA -0.614 60.443 61.300 -0.404 0.000 1.057 23 I CB 2.453 40.358 38.000 -0.159 0.000 1.240 23 I HN 0.605 nan 8.210 nan 0.000 0.423 24 T N 5.831 120.158 114.554 -0.378 0.000 2.933 24 T HA 0.791 5.156 4.350 0.026 0.000 0.305 24 T C -1.238 173.406 174.700 -0.093 0.000 1.092 24 T CA -0.483 61.454 62.100 -0.272 0.000 1.008 24 T CB 1.520 70.227 68.868 -0.269 0.000 1.102 24 T HN 0.473 nan 8.240 nan 0.000 0.469 25 V N 1.072 120.960 119.914 -0.043 0.000 3.007 25 V HA 1.048 5.184 4.120 0.026 0.000 0.311 25 V C 0.076 176.192 176.094 0.036 0.000 1.120 25 V CA -0.770 61.514 62.300 -0.027 0.000 0.980 25 V CB 1.673 33.490 31.823 -0.010 0.000 1.033 25 V HN 1.168 nan 8.190 nan 0.000 0.429 26 G N 0.972 109.644 108.800 -0.213 0.000 2.495 26 G HA2 0.732 4.707 3.960 0.026 0.000 0.318 26 G HA3 0.732 4.707 3.960 0.026 0.000 0.318 26 G C -2.025 172.739 174.900 -0.226 0.000 1.257 26 G CA -0.651 44.237 45.100 -0.354 0.000 0.962 26 G HN 0.670 nan 8.290 nan 0.000 0.483 27 Y N 0.082 120.532 120.300 0.250 0.000 2.512 27 Y HA 0.559 5.125 4.550 0.028 0.000 0.348 27 Y C -0.207 175.974 175.900 0.469 0.000 0.990 27 Y CA -0.851 57.542 58.100 0.487 0.000 1.033 27 Y CB 2.950 41.627 38.460 0.362 0.000 1.259 27 Y HN 0.375 nan 8.280 nan 0.000 0.461 28 V N 3.899 124.153 119.914 0.567 0.000 2.378 28 V HA 0.304 4.440 4.120 0.026 0.000 0.288 28 V C -0.301 176.014 176.094 0.368 0.000 1.016 28 V CA -0.731 61.748 62.300 0.300 0.000 0.840 28 V CB 0.905 32.768 31.823 0.066 0.000 0.994 28 V HN 0.985 nan 8.190 nan 0.000 0.431 29 D N 3.373 123.952 120.400 0.299 0.000 3.771 29 D HA -0.227 4.428 4.640 0.026 0.000 0.145 29 D C 0.462 176.942 176.300 0.300 0.000 0.892 29 D CA 1.823 55.980 54.000 0.261 0.000 1.080 29 D CB -0.294 40.691 40.800 0.309 0.000 0.498 29 D HN 0.702 nan 8.370 nan 0.000 0.499 30 D N 0.572 121.186 120.400 0.357 0.000 2.463 30 D HA 0.154 4.810 4.640 0.026 0.000 0.224 30 D C -0.337 176.414 176.300 0.751 0.000 1.174 30 D CA 0.340 54.601 54.000 0.434 0.000 0.829 30 D CB 0.332 41.266 40.800 0.225 0.000 0.993 30 D HN 0.038 nan 8.370 nan 0.000 0.497 31 T N 1.512 116.505 114.554 0.731 0.000 2.756 31 T HA 0.288 4.654 4.350 0.026 0.000 0.290 31 T C 0.054 175.026 174.700 0.452 0.000 0.985 31 T CA -0.591 61.862 62.100 0.587 0.000 0.955 31 T CB 1.701 70.887 68.868 0.530 0.000 0.930 31 T HN -0.011 nan 8.240 nan 0.000 0.451 32 L N 5.220 126.508 121.223 0.108 0.000 2.410 32 L HA 0.388 4.743 4.340 0.026 0.000 0.273 32 L C 0.328 177.158 176.870 -0.066 0.000 1.152 32 L CA 0.237 54.826 54.840 -0.418 0.000 0.855 32 L CB -0.097 41.676 42.059 -0.476 0.000 1.129 32 L HN 0.739 nan 8.230 nan 0.000 0.463 33 F N 4.857 124.647 119.950 -0.268 0.000 2.789 33 F HA 0.517 5.058 4.527 0.024 0.000 0.320 33 F C -0.298 175.397 175.800 -0.176 0.000 1.079 33 F CA -0.059 57.757 58.000 -0.306 0.000 1.205 33 F CB -0.266 38.462 39.000 -0.455 0.000 1.046 33 F HN 0.200 nan 8.300 nan 0.000 0.586 34 V N 0.568 120.100 119.914 -0.636 0.000 3.087 34 V HA 0.904 5.040 4.120 0.026 0.000 0.306 34 V C -1.086 174.873 176.094 -0.226 0.000 1.187 34 V CA -1.129 60.976 62.300 -0.324 0.000 0.999 34 V CB 1.920 33.576 31.823 -0.278 0.000 1.049 34 V HN 0.579 nan 8.190 nan 0.000 0.431 35 R N 2.238 122.700 120.500 -0.063 0.000 2.739 35 R HA 0.908 5.264 4.340 0.026 0.000 0.271 35 R C -1.823 174.542 176.300 0.110 0.000 1.010 35 R CA -0.660 55.425 56.100 -0.024 0.000 0.897 35 R CB 1.795 32.048 30.300 -0.078 0.000 1.236 35 R HN 1.106 nan 8.270 nan 0.000 0.466 36 F N 1.104 121.017 119.950 -0.062 0.000 2.604 36 F HA 0.476 5.017 4.527 0.024 0.000 0.316 36 F C -1.900 173.867 175.800 -0.056 0.000 1.136 36 F CA -0.660 57.330 58.000 -0.017 0.000 0.989 36 F CB 2.412 41.444 39.000 0.054 0.000 1.258 36 F HN 0.733 nan 8.300 nan 0.000 0.451 37 D N 2.905 122.986 120.400 -0.531 0.000 2.686 37 D HA 0.187 4.843 4.640 0.026 0.000 0.249 37 D C 0.546 176.598 176.300 -0.412 0.000 1.260 37 D CA 0.077 53.899 54.000 -0.296 0.000 0.910 37 D CB 2.134 42.815 40.800 -0.198 0.000 1.323 37 D HN 0.547 nan 8.370 nan 0.000 0.561 38 S N 2.451 118.119 115.700 -0.053 0.000 2.465 38 S HA -0.168 4.318 4.470 0.026 0.000 0.241 38 S C 0.913 175.501 174.600 -0.021 0.000 1.000 38 S CA 0.863 59.100 58.200 0.062 0.000 0.964 38 S CB 0.095 63.492 63.200 0.328 0.000 0.763 38 S HN 0.358 nan 8.310 nan 0.000 0.512 39 D N 1.687 122.056 120.400 -0.052 0.000 2.339 39 D HA 0.456 5.112 4.640 0.026 0.000 0.217 39 D C 0.831 177.083 176.300 -0.079 0.000 1.050 39 D CA 0.446 54.420 54.000 -0.043 0.000 0.856 39 D CB 0.203 40.988 40.800 -0.025 0.000 0.922 39 D HN 0.608 nan 8.370 nan 0.000 0.518 40 A N 0.365 123.102 122.820 -0.139 0.000 2.406 40 A HA 0.490 4.826 4.320 0.026 0.000 0.243 40 A C 1.749 179.270 177.584 -0.105 0.000 1.082 40 A CA 0.323 52.276 52.037 -0.139 0.000 0.786 40 A CB 0.359 19.234 19.000 -0.207 0.000 1.029 40 A HN 0.158 nan 8.150 nan 0.000 0.495 41 A N 1.133 123.903 122.820 -0.083 0.000 1.863 41 A HA -0.047 4.288 4.320 0.026 0.000 0.218 41 A C 1.325 178.877 177.584 -0.054 0.000 1.233 41 A CA 2.267 54.269 52.037 -0.058 0.000 0.655 41 A CB -0.733 18.235 19.000 -0.052 0.000 0.839 41 A HN 1.100 nan 8.150 nan 0.000 0.454 42 S N 0.844 116.507 115.700 -0.063 0.000 2.150 42 S HA 0.458 4.943 4.470 0.026 0.000 0.171 42 S C -2.778 171.783 174.600 -0.065 0.000 1.620 42 S CA -1.013 57.162 58.200 -0.042 0.000 1.190 42 S CB 0.701 63.885 63.200 -0.026 0.000 1.102 42 S HN 0.255 nan 8.310 nan 0.000 0.464 43 P HA 0.001 nan 4.420 nan 0.000 0.255 43 P C -0.094 177.184 177.300 -0.036 0.000 1.141 43 P CA 0.711 63.654 63.100 -0.261 0.000 0.767 43 P CB 0.224 31.797 31.700 -0.212 0.000 0.726 44 R N 2.084 122.539 120.500 -0.075 0.000 2.643 44 R HA 0.237 4.593 4.340 0.026 0.000 0.269 44 R C -0.894 175.580 176.300 0.290 0.000 1.037 44 R CA -0.804 55.426 56.100 0.217 0.000 0.894 44 R CB 1.564 31.919 30.300 0.091 0.000 1.238 44 R HN 0.349 nan 8.270 nan 0.000 0.459 45 E N 2.317 122.800 120.200 0.473 0.000 2.324 45 E HA 0.059 4.424 4.350 0.026 0.000 0.271 45 E C -0.990 175.748 176.600 0.229 0.000 1.028 45 E CA 0.064 56.723 56.400 0.431 0.000 0.890 45 E CB 0.778 30.743 29.700 0.443 0.000 1.004 45 E HN 0.399 nan 8.360 nan 0.000 0.431 46 E N 5.516 125.764 120.200 0.079 0.000 2.227 46 E HA 0.399 4.764 4.350 0.026 0.000 0.268 46 E C -2.346 174.179 176.600 -0.125 0.000 0.907 46 E CA -2.375 53.933 56.400 -0.154 0.000 0.786 46 E CB 1.685 31.293 29.700 -0.154 0.000 1.191 46 E HN 0.418 nan 8.360 nan 0.000 0.411 47 P HA 0.158 nan 4.420 nan 0.000 0.277 47 P C -0.196 177.020 177.300 -0.141 0.000 1.240 47 P CA -0.391 62.642 63.100 -0.112 0.000 0.798 47 P CB 1.132 32.708 31.700 -0.206 0.000 0.979 48 R N 0.298 120.712 120.500 -0.144 0.000 2.549 48 R HA 0.480 4.835 4.340 0.026 0.000 0.361 48 R C -0.091 176.094 176.300 -0.192 0.000 0.969 48 R CA -0.220 55.784 56.100 -0.159 0.000 1.158 48 R CB 0.795 31.000 30.300 -0.158 0.000 1.456 48 R HN 0.596 nan 8.270 nan 0.000 0.540 49 A N 1.181 123.818 122.820 -0.305 0.000 2.475 49 A HA 0.596 4.932 4.320 0.026 0.000 0.301 49 A C -2.121 175.158 177.584 -0.509 0.000 1.059 49 A CA -1.191 50.556 52.037 -0.483 0.000 0.710 49 A CB 1.948 20.387 19.000 -0.935 0.000 1.288 49 A HN -0.178 nan 8.150 nan 0.000 0.408 50 P HA -0.133 nan 4.420 nan 0.000 0.216 50 P C 1.253 178.490 177.300 -0.107 0.000 1.153 50 P CA 1.456 64.462 63.100 -0.158 0.000 0.848 50 P CB -0.172 31.512 31.700 -0.027 0.000 0.787 51 W N -0.490 120.827 121.300 0.029 0.000 2.721 51 W HA 0.046 4.721 4.660 0.025 0.000 0.245 51 W C 1.253 177.796 176.519 0.039 0.000 1.276 51 W CA -0.244 57.115 57.345 0.023 0.000 1.342 51 W CB -1.286 28.172 29.460 -0.004 0.000 1.135 51 W HN -0.094 nan 8.180 nan 0.000 0.654 52 I N 1.420 121.876 120.570 -0.190 0.000 3.645 52 I HA -0.017 4.169 4.170 0.026 0.000 0.300 52 I C 2.219 178.457 176.117 0.202 0.000 1.260 52 I CA 0.686 61.971 61.300 -0.025 0.000 1.365 52 I CB -0.209 37.703 38.000 -0.147 0.000 1.077 52 I HN -0.150 nan 8.210 nan 0.000 0.439 53 E N 0.543 120.818 120.200 0.125 0.000 2.160 53 E HA -0.310 4.055 4.350 0.026 0.000 0.195 53 E C 1.762 178.494 176.600 0.219 0.000 0.991 53 E CA 1.467 57.963 56.400 0.161 0.000 0.810 53 E CB -0.318 29.394 29.700 0.020 0.000 0.742 53 E HN 0.715 nan 8.360 nan 0.000 0.466 54 Q N 1.155 121.057 119.800 0.170 0.000 2.439 54 Q HA -0.060 4.295 4.340 0.026 0.000 0.211 54 Q C 0.299 176.403 176.000 0.174 0.000 0.978 54 Q CA 0.592 56.487 55.803 0.153 0.000 0.897 54 Q CB -0.081 28.731 28.738 0.123 0.000 0.956 54 Q HN 0.061 nan 8.270 nan 0.000 0.483 55 E N 1.757 122.065 120.200 0.179 0.000 2.415 55 E HA 0.149 4.514 4.350 0.026 0.000 0.262 55 E C 0.220 176.984 176.600 0.273 0.000 1.038 55 E CA 0.588 57.007 56.400 0.032 0.000 0.921 55 E CB 0.594 29.909 29.700 -0.643 0.000 0.950 55 E HN 0.367 nan 8.360 nan 0.000 0.438 56 G N 2.331 111.260 108.800 0.215 0.000 2.537 56 G HA2 0.207 4.183 3.960 0.026 0.000 0.273 56 G HA3 0.207 4.183 3.960 0.026 0.000 0.273 56 G C -1.662 173.473 174.900 0.392 0.000 1.189 56 G CA -1.123 44.148 45.100 0.285 0.000 0.881 56 G HN 0.277 nan 8.290 nan 0.000 0.535 57 P HA -0.149 nan 4.420 nan 0.000 0.217 57 P C 1.353 178.817 177.300 0.274 0.000 1.151 57 P CA 1.357 64.659 63.100 0.338 0.000 0.849 57 P CB 0.275 32.099 31.700 0.207 0.000 0.787 58 E N -1.852 118.471 120.200 0.204 0.000 2.077 58 E HA -0.211 4.155 4.350 0.026 0.000 0.193 58 E C 1.951 178.614 176.600 0.106 0.000 0.989 58 E CA 1.061 57.544 56.400 0.138 0.000 0.800 58 E CB -1.436 28.338 29.700 0.124 0.000 0.746 58 E HN 0.381 nan 8.360 nan 0.000 0.452 59 Y N -0.260 120.020 120.300 -0.033 0.000 2.097 59 Y HA -0.266 4.299 4.550 0.024 0.000 0.282 59 Y C 1.707 177.435 175.900 -0.288 0.000 1.152 59 Y CA 1.795 59.758 58.100 -0.227 0.000 1.136 59 Y CB -0.419 37.815 38.460 -0.376 0.000 0.975 59 Y HN 0.061 nan 8.280 nan 0.000 0.498 60 W N 0.867 122.306 121.300 0.233 0.000 2.374 60 W HA -0.161 4.510 4.660 0.018 0.000 0.288 60 W C 2.178 178.706 176.519 0.015 0.000 1.218 60 W CA 1.029 58.444 57.345 0.117 0.000 1.245 60 W CB -0.294 29.270 29.460 0.173 0.000 1.126 60 W HN 0.092 nan 8.180 nan 0.000 0.545 61 D N -0.218 120.298 120.400 0.193 0.000 2.117 61 D HA -0.148 4.508 4.640 0.026 0.000 0.198 61 D C 2.066 178.368 176.300 0.003 0.000 0.982 61 D CA 1.192 55.255 54.000 0.105 0.000 0.828 61 D CB -0.470 40.383 40.800 0.089 0.000 0.967 61 D HN 0.180 nan 8.370 nan 0.000 0.464 62 R N 0.942 121.396 120.500 -0.076 0.000 2.081 62 R HA -0.121 4.235 4.340 0.026 0.000 0.235 62 R C 1.941 178.115 176.300 -0.210 0.000 1.131 62 R CA 1.092 57.101 56.100 -0.151 0.000 0.960 62 R CB 0.134 30.313 30.300 -0.203 0.000 0.856 62 R HN 0.032 nan 8.270 nan 0.000 0.436 63 E N -0.114 119.907 120.200 -0.297 0.000 2.058 63 E HA -0.153 4.212 4.350 0.026 0.000 0.194 63 E C 1.966 178.478 176.600 -0.147 0.000 0.997 63 E CA 1.903 58.124 56.400 -0.298 0.000 0.801 63 E CB -0.332 29.130 29.700 -0.398 0.000 0.746 63 E HN 0.400 nan 8.360 nan 0.000 0.450 64 T N 1.513 116.055 114.554 -0.020 0.000 2.746 64 T HA -0.207 4.159 4.350 0.026 0.000 0.267 64 T C 1.940 176.589 174.700 -0.085 0.000 1.039 64 T CA 1.662 63.781 62.100 0.031 0.000 1.142 64 T CB -0.177 68.791 68.868 0.166 0.000 0.866 64 T HN 0.265 nan 8.240 nan 0.000 0.444 65 Q N 0.434 120.188 119.800 -0.075 0.000 2.050 65 Q HA -0.092 4.264 4.340 0.026 0.000 0.202 65 Q C 2.311 178.217 176.000 -0.156 0.000 0.980 65 Q CA 1.438 57.185 55.803 -0.094 0.000 0.840 65 Q CB -0.321 28.370 28.738 -0.077 0.000 0.898 65 Q HN 0.521 nan 8.270 nan 0.000 0.424 66 I N 0.266 120.726 120.570 -0.184 0.000 2.226 66 I HA -0.358 3.827 4.170 0.026 0.000 0.245 66 I C 2.514 178.491 176.117 -0.234 0.000 1.100 66 I CA 0.836 62.014 61.300 -0.204 0.000 1.374 66 I CB -0.305 37.563 38.000 -0.220 0.000 1.057 66 I HN 0.433 nan 8.210 nan 0.000 0.413 67 C N 0.836 119.951 119.300 -0.308 0.000 2.413 67 C HA -0.170 4.306 4.460 0.026 0.000 0.276 67 C C 2.752 177.426 174.990 -0.528 0.000 1.236 67 C CA 0.939 59.693 59.018 -0.440 0.000 1.735 67 C CB -0.955 26.191 27.740 -0.990 0.000 2.031 67 C HN 0.429 nan 8.230 nan 0.000 0.474 68 K N 0.964 121.094 120.400 -0.450 0.000 2.097 68 K HA -0.084 4.252 4.320 0.026 0.000 0.205 68 K C 2.256 178.702 176.600 -0.257 0.000 1.050 68 K CA 1.487 57.616 56.287 -0.264 0.000 0.938 68 K CB -0.306 32.138 32.500 -0.093 0.000 0.718 68 K HN 0.491 nan 8.250 nan 0.000 0.442 69 A N 1.910 124.591 122.820 -0.232 0.000 1.877 69 A HA -0.224 4.112 4.320 0.026 0.000 0.216 69 A C 2.073 179.502 177.584 -0.259 0.000 1.186 69 A CA 1.842 53.758 52.037 -0.201 0.000 0.620 69 A CB -0.362 18.537 19.000 -0.168 0.000 0.822 69 A HN 0.128 nan 8.150 nan 0.000 0.443 70 K N 0.377 120.586 120.400 -0.318 0.000 2.063 70 K HA -0.032 4.304 4.320 0.026 0.000 0.208 70 K C 1.961 178.185 176.600 -0.627 0.000 1.048 70 K CA 1.806 57.874 56.287 -0.365 0.000 0.928 70 K CB -0.657 31.698 32.500 -0.241 0.000 0.713 70 K HN 0.320 nan 8.250 nan 0.000 0.442 71 A N 0.530 122.757 122.820 -0.988 0.000 1.908 71 A HA -0.205 4.130 4.320 0.026 0.000 0.218 71 A C 2.198 179.533 177.584 -0.416 0.000 1.181 71 A CA 1.653 53.064 52.037 -1.043 0.000 0.627 71 A CB -0.617 17.956 19.000 -0.712 0.000 0.818 71 A HN 0.404 nan 8.150 nan 0.000 0.445 72 Q N -0.438 119.190 119.800 -0.287 0.000 2.079 72 Q HA -0.131 4.224 4.340 0.026 0.000 0.200 72 Q C 2.459 178.378 176.000 -0.135 0.000 0.974 72 Q CA 2.299 58.006 55.803 -0.160 0.000 0.840 72 Q CB -0.874 27.789 28.738 -0.124 0.000 0.898 72 Q HN 0.861 nan 8.270 nan 0.000 0.430 73 T N -1.376 113.086 114.554 -0.152 0.000 2.833 73 T HA -0.122 4.244 4.350 0.026 0.000 0.269 73 T C 1.268 175.920 174.700 -0.081 0.000 1.054 73 T CA 1.384 63.423 62.100 -0.101 0.000 1.135 73 T CB -0.110 68.704 68.868 -0.091 0.000 0.869 73 T HN 0.020 nan 8.240 nan 0.000 0.466 74 D N 1.349 121.685 120.400 -0.105 0.000 2.117 74 D HA 0.017 4.673 4.640 0.026 0.000 0.198 74 D C 2.507 178.792 176.300 -0.025 0.000 0.982 74 D CA 0.784 54.761 54.000 -0.038 0.000 0.828 74 D CB -0.213 40.586 40.800 -0.002 0.000 0.967 74 D HN 0.451 nan 8.370 nan 0.000 0.464 75 R N 0.596 121.071 120.500 -0.043 0.000 2.083 75 R HA -0.112 4.244 4.340 0.026 0.000 0.237 75 R C 2.208 178.485 176.300 -0.037 0.000 1.137 75 R CA 1.163 57.250 56.100 -0.021 0.000 0.951 75 R CB -0.224 30.061 30.300 -0.025 0.000 0.851 75 R HN 0.327 nan 8.270 nan 0.000 0.434 76 E N 0.494 120.661 120.200 -0.055 0.000 2.077 76 E HA -0.174 4.191 4.350 0.026 0.000 0.193 76 E C 1.606 178.147 176.600 -0.099 0.000 0.989 76 E CA 1.299 57.659 56.400 -0.067 0.000 0.800 76 E CB -0.044 29.619 29.700 -0.061 0.000 0.746 76 E HN 0.300 nan 8.360 nan 0.000 0.452 77 D N 0.708 121.049 120.400 -0.098 0.000 2.144 77 D HA -0.125 4.531 4.640 0.026 0.000 0.199 77 D C 2.034 178.212 176.300 -0.204 0.000 0.984 77 D CA 0.723 54.628 54.000 -0.159 0.000 0.834 77 D CB -0.170 40.564 40.800 -0.111 0.000 0.955 77 D HN 0.151 nan 8.370 nan 0.000 0.465 78 L N 0.368 121.530 121.223 -0.103 0.000 2.046 78 L HA -0.142 4.214 4.340 0.026 0.000 0.208 78 L C 2.619 179.427 176.870 -0.103 0.000 1.077 78 L CA 1.126 55.933 54.840 -0.056 0.000 0.747 78 L CB -0.159 41.929 42.059 0.049 0.000 0.896 78 L HN -0.043 nan 8.230 nan 0.000 0.432 79 R N -0.924 119.515 120.500 -0.101 0.000 2.075 79 R HA -0.112 4.243 4.340 0.026 0.000 0.232 79 R C 2.276 178.463 176.300 -0.188 0.000 1.126 79 R CA 1.805 57.843 56.100 -0.104 0.000 0.963 79 R CB -0.564 29.691 30.300 -0.075 0.000 0.858 79 R HN 0.323 nan 8.270 nan 0.000 0.435 80 T N 1.841 116.230 114.554 -0.275 0.000 2.708 80 T HA -0.073 4.293 4.350 0.026 0.000 0.266 80 T C 1.802 176.070 174.700 -0.720 0.000 1.037 80 T CA 0.955 62.776 62.100 -0.466 0.000 1.146 80 T CB -0.089 68.457 68.868 -0.536 0.000 0.865 80 T HN 0.124 nan 8.240 nan 0.000 0.435 81 L N 0.594 121.417 121.223 -0.666 0.000 2.275 81 L HA 0.010 4.366 4.340 0.026 0.000 0.215 81 L C 2.408 179.106 176.870 -0.286 0.000 1.119 81 L CA 0.979 55.429 54.840 -0.651 0.000 0.790 81 L CB -0.847 40.689 42.059 -0.872 0.000 0.919 81 L HN 0.325 nan 8.230 nan 0.000 0.443 82 L N -0.506 120.587 121.223 -0.215 0.000 2.083 82 L HA -0.207 4.149 4.340 0.026 0.000 0.209 82 L C 2.918 179.767 176.870 -0.036 0.000 1.083 82 L CA 1.254 56.042 54.840 -0.088 0.000 0.752 82 L CB -0.408 41.610 42.059 -0.068 0.000 0.899 82 L HN 0.284 nan 8.230 nan 0.000 0.433 83 R N -1.109 119.337 120.500 -0.090 0.000 2.062 83 R HA -0.152 4.204 4.340 0.026 0.000 0.231 83 R C 2.337 178.674 176.300 0.061 0.000 1.136 83 R CA 1.240 57.332 56.100 -0.014 0.000 0.948 83 R CB -0.542 29.747 30.300 -0.019 0.000 0.845 83 R HN 0.220 nan 8.270 nan 0.000 0.430 84 Y N -0.163 120.010 120.300 -0.212 0.000 2.193 84 Y HA -0.222 4.343 4.550 0.026 0.000 0.285 84 Y C 1.604 177.236 175.900 -0.446 0.000 1.166 84 Y CA 0.844 58.717 58.100 -0.379 0.000 1.181 84 Y CB -0.625 37.484 38.460 -0.584 0.000 0.976 84 Y HN 0.124 nan 8.280 nan 0.000 0.520 85 Y N -0.169 120.195 120.300 0.108 0.000 2.524 85 Y HA 0.183 4.749 4.550 0.026 0.000 0.266 85 Y C 0.357 176.290 175.900 0.055 0.000 1.180 85 Y CA -0.847 57.301 58.100 0.081 0.000 1.244 85 Y CB -0.576 37.944 38.460 0.100 0.000 1.125 85 Y HN 0.062 nan 8.280 nan 0.000 0.524 86 N N 1.831 120.610 118.700 0.131 0.000 2.705 86 N HA -0.232 4.523 4.740 0.026 0.000 0.255 86 N C -0.703 174.869 175.510 0.103 0.000 1.008 86 N CA 0.846 53.950 53.050 0.092 0.000 0.742 86 N CB -1.152 37.382 38.487 0.078 0.000 0.906 86 N HN 0.568 nan 8.380 nan 0.000 0.541 87 Q N -0.273 119.586 119.800 0.098 0.000 2.297 87 Q HA 0.522 4.877 4.340 0.026 0.000 0.268 87 Q C 0.377 176.421 176.000 0.073 0.000 1.045 87 Q CA -0.808 55.050 55.803 0.091 0.000 0.861 87 Q CB 1.487 30.263 28.738 0.064 0.000 1.344 87 Q HN 0.385 nan 8.270 nan 0.000 0.452 88 S N -0.038 115.718 115.700 0.094 0.000 2.617 88 S HA 0.114 4.600 4.470 0.026 0.000 0.269 88 S C 0.314 174.974 174.600 0.100 0.000 1.292 88 S CA -0.543 57.706 58.200 0.082 0.000 1.010 88 S CB 0.777 64.023 63.200 0.076 0.000 0.944 88 S HN 0.652 nan 8.310 nan 0.000 0.536 89 E N 0.779 121.023 120.200 0.074 0.000 2.494 89 E HA 0.131 4.496 4.350 0.026 0.000 0.193 89 E C 1.545 178.195 176.600 0.083 0.000 1.074 89 E CA 0.326 56.773 56.400 0.078 0.000 0.867 89 E CB -0.138 29.590 29.700 0.048 0.000 0.924 89 E HN 0.772 nan 8.360 nan 0.000 0.502 90 A N 1.211 124.080 122.820 0.082 0.000 2.030 90 A HA 0.164 4.500 4.320 0.026 0.000 0.215 90 A C 1.413 179.026 177.584 0.049 0.000 1.164 90 A CA 0.650 52.722 52.037 0.057 0.000 0.697 90 A CB 0.031 19.057 19.000 0.043 0.000 0.827 90 A HN 0.245 nan 8.150 nan 0.000 0.457 91 G N -0.772 108.074 108.800 0.076 0.000 2.477 91 G HA2 0.423 4.399 3.960 0.026 0.000 0.304 91 G HA3 0.423 4.399 3.960 0.026 0.000 0.304 91 G C -0.148 174.690 174.900 -0.103 0.000 1.175 91 G CA 0.282 45.363 45.100 -0.033 0.000 0.907 91 G HN 0.252 nan 8.290 nan 0.000 0.509 92 S N -0.319 115.234 115.700 -0.245 0.000 2.499 92 S HA 0.484 4.969 4.470 0.026 0.000 0.279 92 S C -0.454 173.852 174.600 -0.491 0.000 1.219 92 S CA -0.693 57.381 58.200 -0.211 0.000 1.062 92 S CB 0.146 63.268 63.200 -0.130 0.000 0.978 92 S HN 0.553 nan 8.310 nan 0.000 0.489 93 H N 1.924 120.989 119.070 -0.009 0.000 2.865 93 H HA 0.477 5.048 4.556 0.026 0.000 0.372 93 H C -0.629 174.679 175.328 -0.034 0.000 1.173 93 H CA -0.581 55.428 56.048 -0.065 0.000 1.147 93 H CB 1.996 31.770 29.762 0.019 0.000 1.805 93 H HN 0.545 nan 8.280 nan 0.000 0.553 94 T N 2.258 116.810 114.554 -0.004 0.000 2.841 94 T HA 0.356 4.721 4.350 0.026 0.000 0.283 94 T C -0.682 174.089 174.700 0.118 0.000 1.000 94 T CA -0.665 61.461 62.100 0.042 0.000 0.977 94 T CB 1.559 70.421 68.868 -0.010 0.000 0.979 94 T HN 0.088 nan 8.240 nan 0.000 0.446 95 L N 3.003 124.336 121.223 0.183 0.000 2.376 95 L HA 0.520 4.875 4.340 0.026 0.000 0.275 95 L C -0.698 176.295 176.870 0.205 0.000 0.987 95 L CA -0.259 54.711 54.840 0.217 0.000 0.828 95 L CB 1.754 43.932 42.059 0.198 0.000 1.249 95 L HN 0.652 nan 8.230 nan 0.000 0.409 96 Q N 3.584 123.507 119.800 0.205 0.000 2.365 96 Q HA 0.554 4.909 4.340 0.026 0.000 0.269 96 Q C -1.076 175.074 176.000 0.250 0.000 1.061 96 Q CA -0.713 55.225 55.803 0.226 0.000 0.816 96 Q CB 2.791 31.645 28.738 0.194 0.000 1.325 96 Q HN 0.577 nan 8.270 nan 0.000 0.446 97 N N 2.623 121.502 118.700 0.299 0.000 2.287 97 N HA 0.442 5.197 4.740 0.026 0.000 0.289 97 N C -1.878 173.847 175.510 0.359 0.000 1.066 97 N CA -0.346 52.868 53.050 0.273 0.000 0.841 97 N CB 1.974 40.561 38.487 0.168 0.000 1.599 97 N HN 0.568 nan 8.380 nan 0.000 0.476 98 M N 3.742 123.454 119.600 0.187 0.000 2.386 98 M HA 0.399 4.895 4.480 0.026 0.000 0.293 98 M C -2.048 174.298 176.300 0.076 0.000 1.120 98 M CA -0.418 54.889 55.300 0.012 0.000 0.909 98 M CB 1.629 34.158 32.600 -0.120 0.000 1.661 98 M HN 0.630 nan 8.290 nan 0.000 0.452 99 Y N 1.354 121.673 120.300 0.031 0.000 2.638 99 Y HA 0.911 5.476 4.550 0.025 0.000 0.335 99 Y C -0.668 175.376 175.900 0.241 0.000 1.155 99 Y CA -0.278 57.931 58.100 0.180 0.000 1.046 99 Y CB 1.083 39.702 38.460 0.266 0.000 1.303 99 Y HN 1.026 nan 8.280 nan 0.000 0.460 100 G N -0.504 108.636 108.800 0.567 0.000 2.343 100 G HA2 0.466 4.442 3.960 0.026 0.000 0.289 100 G HA3 0.466 4.442 3.960 0.026 0.000 0.289 100 G C -1.537 173.633 174.900 0.449 0.000 1.295 100 G CA -0.432 44.930 45.100 0.437 0.000 0.869 100 G HN 1.685 nan 8.290 nan 0.000 0.522 101 c N -1.091 117.705 118.600 0.328 0.000 2.889 101 c HA 0.930 5.516 4.570 0.026 0.000 0.307 101 c C -1.289 172.954 174.090 0.256 0.000 1.251 101 c CA -1.189 55.312 56.329 0.287 0.000 1.593 101 c CB 1.770 44.369 42.510 0.147 0.000 2.104 101 c HN 0.736 nan 8.230 nan 0.000 0.476 102 D N 0.903 121.446 120.400 0.240 0.000 2.498 102 D HA 0.671 5.327 4.640 0.026 0.000 0.247 102 D C -0.399 175.968 176.300 0.112 0.000 1.070 102 D CA -0.062 54.051 54.000 0.188 0.000 0.842 102 D CB 2.114 43.048 40.800 0.223 0.000 1.361 102 D HN 0.928 nan 8.370 nan 0.000 0.484 103 V N -1.048 118.926 119.914 0.099 0.000 2.823 103 V HA 0.965 5.101 4.120 0.026 0.000 0.312 103 V C 0.541 176.671 176.094 0.060 0.000 1.072 103 V CA -0.859 61.483 62.300 0.069 0.000 0.937 103 V CB 1.586 33.448 31.823 0.066 0.000 1.013 103 V HN 0.476 nan 8.190 nan 0.000 0.430 104 G N 1.950 110.771 108.800 0.035 0.000 2.588 104 G HA2 0.534 4.509 3.960 0.026 0.000 0.281 104 G HA3 0.534 4.509 3.960 0.026 0.000 0.281 104 G C -1.711 173.209 174.900 0.034 0.000 1.236 104 G CA -1.246 43.865 45.100 0.019 0.000 0.969 104 G HN 0.638 nan 8.290 nan 0.000 0.504 105 P HA -0.106 nan 4.420 nan 0.000 0.217 105 P C 1.248 178.567 177.300 0.031 0.000 1.148 105 P CA 1.569 64.688 63.100 0.032 0.000 0.828 105 P CB 0.172 31.876 31.700 0.008 0.000 0.783 106 D N -2.160 118.249 120.400 0.015 0.000 2.349 106 D HA 0.035 4.691 4.640 0.026 0.000 0.224 106 D C 1.317 177.617 176.300 0.001 0.000 1.029 106 D CA 0.845 54.848 54.000 0.005 0.000 0.879 106 D CB -0.768 40.030 40.800 -0.002 0.000 0.906 106 D HN 0.220 nan 8.370 nan 0.000 0.528 107 G N 0.910 109.718 108.800 0.013 0.000 2.136 107 G HA2 -0.309 3.667 3.960 0.026 0.000 0.242 107 G HA3 -0.309 3.667 3.960 0.026 0.000 0.242 107 G C 0.205 175.103 174.900 -0.003 0.000 0.989 107 G CA 0.084 45.186 45.100 0.003 0.000 0.682 107 G HN 0.577 nan 8.290 nan 0.000 0.522 108 R N -0.060 120.441 120.500 0.001 0.000 2.404 108 R HA 0.670 5.026 4.340 0.026 0.000 0.291 108 R C 0.535 176.836 176.300 0.002 0.000 1.025 108 R CA -1.054 55.043 56.100 -0.005 0.000 0.991 108 R CB 0.539 30.835 30.300 -0.007 0.000 1.053 108 R HN 0.537 nan 8.270 nan 0.000 0.479 109 L N 5.492 126.712 121.223 -0.005 0.000 2.584 109 L HA 0.055 4.411 4.340 0.026 0.000 0.272 109 L C -0.048 176.819 176.870 -0.005 0.000 1.195 109 L CA 0.801 55.640 54.840 -0.001 0.000 0.920 109 L CB 0.239 42.288 42.059 -0.015 0.000 1.173 109 L HN 0.860 nan 8.230 nan 0.000 0.489 110 L N 4.324 125.552 121.223 0.008 0.000 2.221 110 L HA 0.289 4.644 4.340 0.026 0.000 0.202 110 L C 0.955 177.807 176.870 -0.030 0.000 1.074 110 L CA 0.189 55.028 54.840 -0.001 0.000 0.795 110 L CB -0.073 41.998 42.059 0.020 0.000 0.960 110 L HN 0.726 nan 8.230 nan 0.000 0.458 111 R N -0.542 119.936 120.500 -0.037 0.000 2.604 111 R HA 0.462 4.818 4.340 0.026 0.000 0.261 111 R C -1.305 174.877 176.300 -0.198 0.000 1.080 111 R CA -0.332 55.671 56.100 -0.163 0.000 0.917 111 R CB 1.615 31.766 30.300 -0.249 0.000 1.252 111 R HN -0.000 nan 8.270 nan 0.000 0.456 112 G N 1.935 110.567 108.800 -0.280 0.000 2.454 112 G HA2 0.647 4.623 3.960 0.026 0.000 0.329 112 G HA3 0.647 4.623 3.960 0.026 0.000 0.329 112 G C -1.713 173.009 174.900 -0.296 0.000 1.177 112 G CA -0.397 44.625 45.100 -0.129 0.000 0.951 112 G HN 0.397 nan 8.290 nan 0.000 0.485 113 Y N -0.382 120.019 120.300 0.169 0.000 2.524 113 Y HA 0.599 5.164 4.550 0.026 0.000 0.347 113 Y C -0.249 175.851 175.900 0.333 0.000 1.005 113 Y CA -0.966 57.253 58.100 0.199 0.000 1.025 113 Y CB 2.882 41.435 38.460 0.154 0.000 1.275 113 Y HN 0.622 nan 8.280 nan 0.000 0.460 114 H N 2.956 122.257 119.070 0.384 0.000 3.298 114 H HA 0.198 4.770 4.556 0.026 0.000 0.328 114 H C -1.944 173.629 175.328 0.409 0.000 1.278 114 H CA -0.521 55.763 56.048 0.392 0.000 1.609 114 H CB 1.265 31.215 29.762 0.313 0.000 2.082 114 H HN 0.942 nan 8.280 nan 0.000 0.465 115 Q N 4.039 123.991 119.800 0.255 0.000 2.379 115 Q HA 0.533 4.889 4.340 0.026 0.000 0.278 115 Q C -1.379 174.781 176.000 0.266 0.000 1.068 115 Q CA -1.243 54.761 55.803 0.336 0.000 0.816 115 Q CB 2.802 31.721 28.738 0.302 0.000 1.387 115 Q HN 0.396 nan 8.270 nan 0.000 0.413 116 N N -0.033 118.879 118.700 0.353 0.000 2.265 116 N HA 0.776 5.532 4.740 0.026 0.000 0.300 116 N C -1.563 174.154 175.510 0.346 0.000 1.148 116 N CA -0.443 52.810 53.050 0.338 0.000 0.772 116 N CB 2.316 41.051 38.487 0.414 0.000 1.434 116 N HN 0.772 nan 8.380 nan 0.000 0.481 117 A N 0.966 123.962 122.820 0.294 0.000 2.475 117 A HA 0.554 4.889 4.320 0.026 0.000 0.301 117 A C -2.022 175.721 177.584 0.265 0.000 1.059 117 A CA -0.508 51.700 52.037 0.284 0.000 0.710 117 A CB 1.522 20.645 19.000 0.206 0.000 1.288 117 A HN 0.629 nan 8.150 nan 0.000 0.408 118 Y N 1.307 121.665 120.300 0.097 0.000 2.331 118 Y HA 0.451 5.017 4.550 0.026 0.000 0.334 118 Y C -0.204 175.706 175.900 0.016 0.000 0.960 118 Y CA -0.922 57.177 58.100 -0.002 0.000 1.130 118 Y CB 1.131 39.532 38.460 -0.099 0.000 1.164 118 Y HN 0.882 nan 8.280 nan 0.000 0.458 119 D N 4.552 124.677 120.400 -0.459 0.000 2.708 119 D HA -0.186 4.470 4.640 0.026 0.000 0.236 119 D C 1.191 177.402 176.300 -0.148 0.000 1.146 119 D CA 1.926 55.700 54.000 -0.377 0.000 0.662 119 D CB -1.155 39.318 40.800 -0.545 0.000 1.059 119 D HN 1.269 nan 8.370 nan 0.000 0.428 120 G N -0.817 107.954 108.800 -0.049 0.000 2.184 120 G HA2 -0.370 3.606 3.960 0.026 0.000 0.264 120 G HA3 -0.370 3.606 3.960 0.026 0.000 0.264 120 G C 0.310 175.234 174.900 0.039 0.000 0.975 120 G CA 0.903 46.006 45.100 0.004 0.000 0.642 120 G HN 0.503 nan 8.290 nan 0.000 0.536 121 K N 0.613 121.049 120.400 0.059 0.000 2.203 121 K HA 0.445 4.780 4.320 0.026 0.000 0.251 121 K C -0.788 175.916 176.600 0.174 0.000 0.944 121 K CA -1.110 55.235 56.287 0.098 0.000 0.829 121 K CB 1.159 33.706 32.500 0.079 0.000 1.125 121 K HN 0.031 nan 8.250 nan 0.000 0.430 122 D N 1.476 121.975 120.400 0.165 0.000 2.583 122 D HA -0.115 4.541 4.640 0.026 0.000 0.232 122 D C -0.015 176.445 176.300 0.267 0.000 1.128 122 D CA 0.768 54.888 54.000 0.201 0.000 0.859 122 D CB 0.312 41.203 40.800 0.151 0.000 1.169 122 D HN 0.470 nan 8.370 nan 0.000 0.481 123 Y N 2.707 123.108 120.300 0.168 0.000 2.808 123 Y HA 0.412 4.977 4.550 0.026 0.000 0.244 123 Y C 0.077 176.051 175.900 0.123 0.000 1.033 123 Y CA 0.036 58.235 58.100 0.165 0.000 1.415 123 Y CB 0.609 39.180 38.460 0.185 0.000 1.420 123 Y HN 0.425 nan 8.280 nan 0.000 0.484 124 I N 0.744 121.404 120.570 0.149 0.000 2.752 124 I HA 0.656 4.841 4.170 0.026 0.000 0.295 124 I C -1.884 174.456 176.117 0.372 0.000 1.219 124 I CA -0.981 60.374 61.300 0.092 0.000 1.030 124 I CB 2.056 39.964 38.000 -0.152 0.000 1.259 124 I HN 0.205 nan 8.210 nan 0.000 0.423 125 A N 6.104 129.198 122.820 0.456 0.000 2.520 125 A HA 0.650 4.986 4.320 0.026 0.000 0.298 125 A C -1.780 176.140 177.584 0.560 0.000 1.051 125 A CA -0.526 51.828 52.037 0.529 0.000 0.690 125 A CB 1.708 20.908 19.000 0.334 0.000 1.281 125 A HN 0.651 nan 8.150 nan 0.000 0.402 126 L N 2.080 123.554 121.223 0.417 0.000 2.367 126 L HA 0.310 4.666 4.340 0.026 0.000 0.275 126 L C 0.033 176.856 176.870 -0.078 0.000 1.129 126 L CA -0.052 54.676 54.840 -0.187 0.000 0.839 126 L CB 0.173 42.028 42.059 -0.341 0.000 1.133 126 L HN 0.698 nan 8.230 nan 0.000 0.453 127 N N 3.162 121.762 118.700 -0.167 0.000 2.399 127 N HA -0.019 4.737 4.740 0.026 0.000 0.250 127 N C 0.663 176.100 175.510 -0.122 0.000 1.272 127 N CA -0.084 52.913 53.050 -0.088 0.000 0.928 127 N CB 0.621 39.061 38.487 -0.079 0.000 1.158 127 N HN 0.743 nan 8.380 nan 0.000 0.463 128 E N 0.328 120.470 120.200 -0.096 0.000 2.267 128 E HA -0.230 4.135 4.350 0.026 0.000 0.197 128 E C 0.167 176.693 176.600 -0.124 0.000 0.998 128 E CA 1.260 57.582 56.400 -0.129 0.000 0.830 128 E CB 0.085 29.721 29.700 -0.107 0.000 0.751 128 E HN 0.548 nan 8.360 nan 0.000 0.491 129 D N -0.033 120.300 120.400 -0.113 0.000 2.348 129 D HA -0.159 4.497 4.640 0.026 0.000 0.216 129 D C 1.061 177.283 176.300 -0.130 0.000 0.970 129 D CA 0.381 54.318 54.000 -0.105 0.000 0.889 129 D CB -0.344 40.402 40.800 -0.090 0.000 0.912 129 D HN 0.348 nan 8.370 nan 0.000 0.524 130 L N -0.326 120.793 121.223 -0.173 0.000 4.001 130 L HA -0.276 4.079 4.340 0.026 0.000 0.413 130 L C 0.675 177.407 176.870 -0.230 0.000 1.185 130 L CA 0.718 55.437 54.840 -0.202 0.000 0.963 130 L CB -2.533 39.447 42.059 -0.132 0.000 1.976 130 L HN 0.403 nan 8.230 nan 0.000 0.939 131 S N -3.754 111.796 115.700 -0.250 0.000 2.648 131 S HA 0.220 4.705 4.470 0.026 0.000 0.270 131 S C 0.454 174.900 174.600 -0.256 0.000 1.082 131 S CA 0.266 58.339 58.200 -0.211 0.000 1.116 131 S CB 0.936 64.069 63.200 -0.112 0.000 1.040 131 S HN 0.466 nan 8.310 nan 0.000 0.572 132 S N -0.165 115.350 115.700 -0.308 0.000 2.638 132 S HA 0.838 5.324 4.470 0.026 0.000 0.302 132 S C -1.488 172.883 174.600 -0.382 0.000 1.096 132 S CA -0.882 57.178 58.200 -0.233 0.000 0.953 132 S CB 0.887 64.046 63.200 -0.068 0.000 1.107 132 S HN 0.473 nan 8.310 nan 0.000 0.503 133 W N -0.101 121.233 121.300 0.057 0.000 2.781 133 W HA 0.612 5.287 4.660 0.025 0.000 0.345 133 W C -0.559 175.983 176.519 0.038 0.000 1.085 133 W CA -0.629 56.759 57.345 0.073 0.000 1.198 133 W CB 2.052 31.568 29.460 0.092 0.000 1.423 133 W HN 0.563 nan 8.180 nan 0.000 0.532 134 T N 2.326 117.071 114.554 0.318 0.000 2.864 134 T HA 0.608 4.973 4.350 0.026 0.000 0.310 134 T C -0.415 174.358 174.700 0.121 0.000 1.040 134 T CA -0.452 61.750 62.100 0.170 0.000 0.977 134 T CB 0.553 69.501 68.868 0.133 0.000 0.976 134 T HN 0.490 nan 8.240 nan 0.000 0.459 135 A N 2.169 125.007 122.820 0.030 0.000 2.290 135 A HA 0.758 5.093 4.320 0.026 0.000 0.310 135 A C 1.364 178.904 177.584 -0.073 0.000 1.202 135 A CA -0.519 51.459 52.037 -0.098 0.000 0.837 135 A CB 0.504 19.399 19.000 -0.175 0.000 1.139 135 A HN 0.936 nan 8.150 nan 0.000 0.509 136 A N 2.075 124.840 122.820 -0.092 0.000 2.066 136 A HA 0.304 4.640 4.320 0.026 0.000 0.218 136 A C 0.607 178.190 177.584 -0.003 0.000 1.157 136 A CA 1.701 53.732 52.037 -0.010 0.000 0.670 136 A CB -0.400 18.629 19.000 0.048 0.000 0.804 136 A HN 0.968 nan 8.150 nan 0.000 0.453 137 D N -5.069 115.301 120.400 -0.050 0.000 2.768 137 D HA 0.239 4.895 4.640 0.026 0.000 0.327 137 D C 0.635 176.882 176.300 -0.088 0.000 1.302 137 D CA 0.236 54.228 54.000 -0.013 0.000 0.897 137 D CB -0.178 40.684 40.800 0.103 0.000 1.420 137 D HN -0.036 nan 8.370 nan 0.000 0.494 138 T N -3.012 111.498 114.554 -0.074 0.000 2.881 138 T HA -0.047 4.318 4.350 0.026 0.000 0.270 138 T C 1.826 176.382 174.700 -0.240 0.000 1.068 138 T CA 1.470 63.488 62.100 -0.137 0.000 1.131 138 T CB -0.632 68.172 68.868 -0.107 0.000 0.871 138 T HN 0.577 nan 8.240 nan 0.000 0.479 139 A N 1.968 124.640 122.820 -0.248 0.000 1.854 139 A HA 0.438 4.774 4.320 0.026 0.000 0.214 139 A C 2.854 180.224 177.584 -0.357 0.000 1.192 139 A CA 1.601 53.391 52.037 -0.411 0.000 0.611 139 A CB -1.422 17.228 19.000 -0.582 0.000 0.832 139 A HN 0.723 nan 8.150 nan 0.000 0.442 140 A N -0.741 121.852 122.820 -0.378 0.000 1.972 140 A HA -0.217 4.118 4.320 0.026 0.000 0.219 140 A C 2.069 179.353 177.584 -0.500 0.000 1.169 140 A CA 1.684 53.260 52.037 -0.769 0.000 0.635 140 A CB -0.576 17.838 19.000 -0.976 0.000 0.810 140 A HN 0.663 nan 8.150 nan 0.000 0.446 141 Q N -0.646 118.944 119.800 -0.351 0.000 2.181 141 Q HA -0.143 4.213 4.340 0.026 0.000 0.205 141 Q C 1.863 177.679 176.000 -0.306 0.000 0.980 141 Q CA 1.221 56.860 55.803 -0.275 0.000 0.862 141 Q CB -0.246 28.373 28.738 -0.197 0.000 0.905 141 Q HN 0.632 nan 8.270 nan 0.000 0.429 142 I N 0.203 120.544 120.570 -0.380 0.000 2.226 142 I HA -0.214 3.972 4.170 0.026 0.000 0.245 142 I C 2.065 177.977 176.117 -0.342 0.000 1.100 142 I CA 1.460 62.522 61.300 -0.397 0.000 1.374 142 I CB -1.394 36.197 38.000 -0.682 0.000 1.057 142 I HN 0.192 nan 8.210 nan 0.000 0.413 143 T N 0.311 114.638 114.554 -0.379 0.000 2.777 143 T HA -0.220 4.145 4.350 0.026 0.000 0.266 143 T C 1.881 176.144 174.700 -0.728 0.000 1.040 143 T CA 1.285 63.060 62.100 -0.541 0.000 1.141 143 T CB -0.185 68.316 68.868 -0.612 0.000 0.868 143 T HN 0.362 nan 8.240 nan 0.000 0.444 144 Q N 0.854 120.303 119.800 -0.586 0.000 2.077 144 Q HA -0.184 4.172 4.340 0.026 0.000 0.206 144 Q C 2.460 178.302 176.000 -0.263 0.000 0.989 144 Q CA 1.496 57.014 55.803 -0.475 0.000 0.853 144 Q CB -0.037 28.540 28.738 -0.268 0.000 0.907 144 Q HN 0.476 nan 8.270 nan 0.000 0.418 145 R N 0.142 120.521 120.500 -0.201 0.000 2.083 145 R HA -0.151 4.204 4.340 0.026 0.000 0.237 145 R C 2.393 178.657 176.300 -0.060 0.000 1.137 145 R CA 1.796 57.833 56.100 -0.105 0.000 0.951 145 R CB -0.196 30.037 30.300 -0.112 0.000 0.851 145 R HN 0.210 nan 8.270 nan 0.000 0.434 146 K N -0.520 119.827 120.400 -0.089 0.000 2.057 146 K HA -0.148 4.188 4.320 0.026 0.000 0.206 146 K C 1.888 178.592 176.600 0.173 0.000 1.050 146 K CA 1.227 57.528 56.287 0.023 0.000 0.935 146 K CB -0.077 32.436 32.500 0.023 0.000 0.715 146 K HN 0.213 nan 8.250 nan 0.000 0.439 147 W N 1.904 123.088 121.300 -0.193 0.000 2.418 147 W HA -0.045 4.632 4.660 0.027 0.000 0.292 147 W C 1.785 178.269 176.519 -0.058 0.000 1.213 147 W CA 0.533 57.751 57.345 -0.212 0.000 1.283 147 W CB -0.645 28.483 29.460 -0.554 0.000 1.119 147 W HN 0.193 nan 8.180 nan 0.000 0.542 148 E N -0.046 120.263 120.200 0.180 0.000 2.072 148 E HA -0.115 4.251 4.350 0.026 0.000 0.191 148 E C 2.311 178.985 176.600 0.123 0.000 0.985 148 E CA 1.408 57.926 56.400 0.196 0.000 0.801 148 E CB -0.494 29.301 29.700 0.158 0.000 0.750 148 E HN 0.102 nan 8.360 nan 0.000 0.452 149 A N 1.063 123.933 122.820 0.085 0.000 2.070 149 A HA -0.013 4.322 4.320 0.026 0.000 0.220 149 A C 2.161 179.778 177.584 0.054 0.000 1.159 149 A CA 1.460 53.530 52.037 0.056 0.000 0.656 149 A CB -0.250 18.771 19.000 0.036 0.000 0.800 149 A HN 0.258 nan 8.150 nan 0.000 0.453 150 A N -1.990 120.873 122.820 0.071 0.000 2.308 150 A HA 0.366 4.702 4.320 0.026 0.000 0.217 150 A C 0.878 178.478 177.584 0.027 0.000 1.216 150 A CA -0.027 52.033 52.037 0.039 0.000 0.864 150 A CB 0.052 19.070 19.000 0.031 0.000 0.902 150 A HN 0.244 nan 8.150 nan 0.000 0.499 151 R N -1.208 119.331 120.500 0.065 0.000 3.422 151 R HA -0.146 4.209 4.340 0.026 0.000 0.267 151 R C 0.842 177.167 176.300 0.042 0.000 1.074 151 R CA 0.822 56.961 56.100 0.064 0.000 0.718 151 R CB -2.975 27.342 30.300 0.029 0.000 1.157 151 R HN 0.368 nan 8.270 nan 0.000 0.440 152 V N -0.466 119.487 119.914 0.065 0.000 2.307 152 V HA -0.261 3.875 4.120 0.026 0.000 0.245 152 V C 2.600 178.731 176.094 0.062 0.000 1.045 152 V CA 2.291 64.571 62.300 -0.033 0.000 1.024 152 V CB -0.488 31.193 31.823 -0.237 0.000 0.651 152 V HN 0.605 nan 8.190 nan 0.000 0.449 153 A N -0.266 122.697 122.820 0.238 0.000 1.892 153 A HA -0.304 4.032 4.320 0.026 0.000 0.218 153 A C 2.177 179.732 177.584 -0.049 0.000 1.188 153 A CA 2.221 54.266 52.037 0.014 0.000 0.631 153 A CB -0.574 18.379 19.000 -0.079 0.000 0.822 153 A HN 0.626 nan 8.150 nan 0.000 0.447 154 E N -0.684 119.511 120.200 -0.007 0.000 2.038 154 E HA -0.267 4.099 4.350 0.026 0.000 0.195 154 E C 2.366 178.951 176.600 -0.024 0.000 1.000 154 E CA 1.671 58.060 56.400 -0.019 0.000 0.803 154 E CB -0.205 29.493 29.700 -0.003 0.000 0.750 154 E HN 0.755 nan 8.360 nan 0.000 0.448 155 Q N 0.312 120.093 119.800 -0.032 0.000 2.079 155 Q HA -0.122 4.234 4.340 0.026 0.000 0.200 155 Q C 2.375 178.358 176.000 -0.029 0.000 0.974 155 Q CA 0.826 56.606 55.803 -0.038 0.000 0.840 155 Q CB -0.046 28.648 28.738 -0.073 0.000 0.898 155 Q HN 0.308 nan 8.270 nan 0.000 0.430 156 L N 0.431 121.615 121.223 -0.066 0.000 2.017 156 L HA -0.232 4.123 4.340 0.026 0.000 0.208 156 L C 2.724 179.613 176.870 0.032 0.000 1.073 156 L CA 1.276 56.088 54.840 -0.047 0.000 0.745 156 L CB -0.274 41.696 42.059 -0.149 0.000 0.894 156 L HN 0.218 nan 8.230 nan 0.000 0.432 157 R N -0.106 120.378 120.500 -0.025 0.000 2.091 157 R HA -0.217 4.138 4.340 0.026 0.000 0.238 157 R C 2.197 178.501 176.300 0.007 0.000 1.136 157 R CA 1.560 57.645 56.100 -0.024 0.000 0.959 157 R CB -0.279 29.988 30.300 -0.054 0.000 0.856 157 R HN 0.405 nan 8.270 nan 0.000 0.437 158 A N 0.171 123.004 122.820 0.021 0.000 1.908 158 A HA -0.232 4.103 4.320 0.026 0.000 0.218 158 A C 2.023 179.650 177.584 0.072 0.000 1.181 158 A CA 1.463 53.521 52.037 0.035 0.000 0.627 158 A CB -0.886 18.134 19.000 0.033 0.000 0.818 158 A HN 0.663 nan 8.150 nan 0.000 0.445 159 Y N 0.486 120.780 120.300 -0.010 0.000 2.163 159 Y HA -0.110 4.455 4.550 0.025 0.000 0.288 159 Y C 1.908 177.848 175.900 0.066 0.000 1.136 159 Y CA 1.739 59.850 58.100 0.019 0.000 1.147 159 Y CB -0.431 38.018 38.460 -0.017 0.000 0.987 159 Y HN 0.188 nan 8.280 nan 0.000 0.509 160 L N 0.211 121.372 121.223 -0.103 0.000 2.079 160 L HA -0.217 4.139 4.340 0.026 0.000 0.210 160 L C 2.185 178.977 176.870 -0.130 0.000 1.081 160 L CA 1.933 56.681 54.840 -0.152 0.000 0.752 160 L CB -0.506 41.573 42.059 0.034 0.000 0.896 160 L HN 0.326 nan 8.230 nan 0.000 0.433 161 E N -0.704 119.450 120.200 -0.077 0.000 2.371 161 E HA -0.012 4.353 4.350 0.026 0.000 0.194 161 E C 1.732 178.301 176.600 -0.052 0.000 1.012 161 E CA 0.540 56.908 56.400 -0.053 0.000 0.860 161 E CB 0.170 29.850 29.700 -0.033 0.000 0.811 161 E HN 0.543 nan 8.360 nan 0.000 0.502 162 G N 1.339 110.101 108.800 -0.063 0.000 2.601 162 G HA2 -0.090 3.886 3.960 0.026 0.000 0.214 162 G HA3 -0.090 3.886 3.960 0.026 0.000 0.214 162 G C 0.993 175.885 174.900 -0.014 0.000 2.067 162 G CA -0.099 44.988 45.100 -0.022 0.000 0.774 162 G HN -0.025 nan 8.290 nan 0.000 0.729 163 E N -0.085 120.132 120.200 0.030 0.000 2.086 163 E HA -0.179 4.186 4.350 0.026 0.000 0.200 163 E C 2.281 178.933 176.600 0.086 0.000 1.012 163 E CA 1.275 57.782 56.400 0.178 0.000 0.812 163 E CB -0.804 29.056 29.700 0.266 0.000 0.743 163 E HN 0.329 nan 8.360 nan 0.000 0.453 164 c N 0.386 118.758 118.600 -0.380 0.000 2.388 164 c HA -0.173 4.413 4.570 0.026 0.000 0.277 164 c C 2.812 176.896 174.090 -0.010 0.000 1.210 164 c CA 1.496 57.667 56.329 -0.262 0.000 1.743 164 c CB -1.029 41.197 42.510 -0.472 0.000 2.047 164 c HN 0.468 nan 8.230 nan 0.000 0.458 165 V N 0.112 119.999 119.914 -0.046 0.000 2.427 165 V HA -0.090 4.045 4.120 0.026 0.000 0.248 165 V C 2.368 178.441 176.094 -0.034 0.000 1.051 165 V CA 2.360 64.650 62.300 -0.017 0.000 1.048 165 V CB -0.966 30.842 31.823 -0.026 0.000 0.666 165 V HN 0.506 nan 8.190 nan 0.000 0.456 166 E N 0.093 120.279 120.200 -0.023 0.000 2.031 166 E HA -0.183 4.183 4.350 0.026 0.000 0.193 166 E C 1.821 178.272 176.600 -0.248 0.000 0.994 166 E CA 2.027 58.361 56.400 -0.110 0.000 0.800 166 E CB -0.545 29.110 29.700 -0.076 0.000 0.752 166 E HN 0.863 nan 8.360 nan 0.000 0.447 167 W N 0.940 122.109 121.300 -0.218 0.000 2.402 167 W HA -0.052 4.621 4.660 0.021 0.000 0.286 167 W C 2.220 178.290 176.519 -0.749 0.000 1.221 167 W CA 0.356 57.411 57.345 -0.483 0.000 1.257 167 W CB -0.645 28.607 29.460 -0.347 0.000 1.120 167 W HN 0.107 nan 8.180 nan 0.000 0.551 168 L N 1.210 122.334 121.223 -0.165 0.000 2.046 168 L HA -0.128 4.228 4.340 0.026 0.000 0.208 168 L C 2.267 179.028 176.870 -0.182 0.000 1.077 168 L CA 1.913 56.697 54.840 -0.092 0.000 0.747 168 L CB -0.797 41.284 42.059 0.037 0.000 0.896 168 L HN -0.074 nan 8.230 nan 0.000 0.432 169 R N -0.695 119.692 120.500 -0.188 0.000 2.096 169 R HA -0.162 4.193 4.340 0.026 0.000 0.235 169 R C 2.449 178.601 176.300 -0.246 0.000 1.127 169 R CA 1.502 57.486 56.100 -0.193 0.000 0.968 169 R CB -0.509 29.696 30.300 -0.158 0.000 0.861 169 R HN 0.432 nan 8.270 nan 0.000 0.440 170 R N 0.322 120.613 120.500 -0.348 0.000 2.075 170 R HA -0.164 4.192 4.340 0.026 0.000 0.232 170 R C 1.692 177.880 176.300 -0.187 0.000 1.126 170 R CA 1.513 57.403 56.100 -0.349 0.000 0.963 170 R CB -0.175 29.769 30.300 -0.592 0.000 0.858 170 R HN 0.187 nan 8.270 nan 0.000 0.435 171 Y N 1.009 121.206 120.300 -0.171 0.000 2.242 171 Y HA -0.116 4.449 4.550 0.024 0.000 0.291 171 Y C 2.191 177.758 175.900 -0.555 0.000 1.137 171 Y CA 0.680 58.602 58.100 -0.297 0.000 1.181 171 Y CB -0.677 37.590 38.460 -0.322 0.000 0.989 171 Y HN 0.038 nan 8.280 nan 0.000 0.527 172 L N -0.301 120.737 121.223 -0.309 0.000 2.131 172 L HA -0.201 4.155 4.340 0.026 0.000 0.210 172 L C 2.435 179.113 176.870 -0.321 0.000 1.092 172 L CA 1.703 56.299 54.840 -0.407 0.000 0.759 172 L CB -0.341 41.473 42.059 -0.408 0.000 0.903 172 L HN 0.139 nan 8.230 nan 0.000 0.435 173 E N 0.433 120.495 120.200 -0.229 0.000 2.076 173 E HA -0.145 4.221 4.350 0.026 0.000 0.190 173 E C 1.888 178.409 176.600 -0.132 0.000 0.979 173 E CA 1.114 57.417 56.400 -0.161 0.000 0.807 173 E CB -0.006 29.616 29.700 -0.131 0.000 0.761 173 E HN 0.289 nan 8.360 nan 0.000 0.454 174 N N -0.151 118.485 118.700 -0.108 0.000 2.244 174 N HA -0.032 4.724 4.740 0.026 0.000 0.183 174 N C 1.136 176.621 175.510 -0.040 0.000 1.016 174 N CA 1.413 54.455 53.050 -0.014 0.000 0.866 174 N CB -0.236 38.322 38.487 0.118 0.000 0.980 174 N HN 0.257 nan 8.380 nan 0.000 0.430 175 G N 0.713 109.321 108.800 -0.321 0.000 3.805 175 G HA2 0.041 4.017 3.960 0.026 0.000 0.290 175 G HA3 0.041 4.017 3.960 0.026 0.000 0.290 175 G C 1.110 175.791 174.900 -0.366 0.000 1.077 175 G CA -0.307 44.497 45.100 -0.494 0.000 0.852 175 G HN 0.332 nan 8.290 nan 0.000 0.531 176 K N 0.487 120.752 120.400 -0.225 0.000 2.113 176 K HA -0.169 4.167 4.320 0.026 0.000 0.208 176 K C 1.742 178.289 176.600 -0.088 0.000 1.047 176 K CA 1.483 57.676 56.287 -0.157 0.000 0.928 176 K CB -0.177 32.259 32.500 -0.107 0.000 0.716 176 K HN 0.368 nan 8.250 nan 0.000 0.446 177 E N 1.190 121.358 120.200 -0.054 0.000 2.130 177 E HA -0.238 4.128 4.350 0.026 0.000 0.196 177 E C 1.555 178.145 176.600 -0.016 0.000 0.998 177 E CA 2.258 58.649 56.400 -0.015 0.000 0.806 177 E CB 0.012 29.719 29.700 0.012 0.000 0.738 177 E HN 0.675 nan 8.360 nan 0.000 0.459 178 T N -2.225 112.305 114.554 -0.040 0.000 3.056 178 T HA 0.132 4.497 4.350 0.026 0.000 0.243 178 T C 2.035 176.682 174.700 -0.088 0.000 0.995 178 T CA -0.025 62.041 62.100 -0.058 0.000 1.091 178 T CB -0.415 68.446 68.868 -0.012 0.000 0.990 178 T HN 0.096 nan 8.240 nan 0.000 0.464 179 L N 0.736 121.878 121.223 -0.134 0.000 2.275 179 L HA 0.102 4.458 4.340 0.026 0.000 0.215 179 L C 2.167 179.063 176.870 0.043 0.000 1.119 179 L CA 1.165 55.954 54.840 -0.085 0.000 0.790 179 L CB -0.487 41.366 42.059 -0.343 0.000 0.919 179 L HN 0.365 nan 8.230 nan 0.000 0.443 180 Q N -0.263 119.537 119.800 0.001 0.000 2.175 180 Q HA 0.179 4.535 4.340 0.026 0.000 0.225 180 Q C 0.078 176.141 176.000 0.105 0.000 0.837 180 Q CA -0.110 55.738 55.803 0.076 0.000 1.032 180 Q CB 0.819 29.556 28.738 -0.002 0.000 1.137 180 Q HN 0.227 nan 8.270 nan 0.000 0.483 181 R N 0.840 121.413 120.500 0.122 0.000 2.439 181 R HA 0.612 4.968 4.340 0.026 0.000 0.310 181 R C -1.443 174.997 176.300 0.234 0.000 0.955 181 R CA -0.250 55.928 56.100 0.130 0.000 0.853 181 R CB 1.274 31.618 30.300 0.074 0.000 1.171 181 R HN 0.071 nan 8.270 nan 0.000 0.449 182 A N 4.146 127.113 122.820 0.245 0.000 2.260 182 A HA 0.310 4.645 4.320 0.026 0.000 0.314 182 A C -0.998 176.779 177.584 0.322 0.000 1.257 182 A CA -0.738 51.508 52.037 0.348 0.000 0.871 182 A CB 0.752 19.915 19.000 0.271 0.000 1.166 182 A HN 0.736 nan 8.150 nan 0.000 0.522 183 D N 5.210 125.841 120.400 0.386 0.000 2.359 183 D HA 0.318 4.974 4.640 0.026 0.000 0.230 183 D C -2.356 174.076 176.300 0.219 0.000 1.118 183 D CA -0.974 53.185 54.000 0.265 0.000 0.844 183 D CB 1.411 42.353 40.800 0.237 0.000 1.059 183 D HN 0.341 nan 8.370 nan 0.000 0.493 184 P HA 0.136 nan 4.420 nan 0.000 0.272 184 P C -2.573 174.707 177.300 -0.033 0.000 1.230 184 P CA -1.167 61.940 63.100 0.013 0.000 0.788 184 P CB 0.218 31.972 31.700 0.089 0.000 0.949 185 P HA 0.206 nan 4.420 nan 0.000 0.278 185 P C -0.641 176.704 177.300 0.075 0.000 1.238 185 P CA -0.154 62.959 63.100 0.020 0.000 0.794 185 P CB 0.821 32.408 31.700 -0.189 0.000 0.955 186 K N 1.296 121.784 120.400 0.148 0.000 2.211 186 K HA 0.446 4.781 4.320 0.026 0.000 0.275 186 K C 0.470 177.187 176.600 0.195 0.000 1.024 186 K CA -0.382 55.984 56.287 0.132 0.000 0.887 186 K CB 0.875 33.444 32.500 0.115 0.000 1.084 186 K HN 0.504 nan 8.250 nan 0.000 0.463 187 T N -0.096 114.566 114.554 0.180 0.000 2.924 187 T HA 0.546 4.912 4.350 0.026 0.000 0.291 187 T C -0.664 174.235 174.700 0.331 0.000 1.045 187 T CA -0.869 61.377 62.100 0.243 0.000 1.015 187 T CB 1.579 70.515 68.868 0.113 0.000 1.103 187 T HN 0.827 nan 8.240 nan 0.000 0.496 188 H N -1.181 117.995 119.070 0.177 0.000 2.987 188 H HA 0.563 5.135 4.556 0.026 0.000 0.316 188 H C -2.252 173.252 175.328 0.292 0.000 1.380 188 H CA -0.899 55.263 56.048 0.189 0.000 1.160 188 H CB 0.789 30.638 29.762 0.145 0.000 1.865 188 H HN 0.609 nan 8.280 nan 0.000 0.521 189 V N 2.015 122.076 119.914 0.245 0.000 2.495 189 V HA 0.484 4.620 4.120 0.026 0.000 0.298 189 V C 0.457 176.714 176.094 0.273 0.000 1.031 189 V CA -0.163 62.298 62.300 0.268 0.000 0.871 189 V CB 1.510 33.592 31.823 0.431 0.000 0.988 189 V HN 1.033 nan 8.190 nan 0.000 0.432 190 T N 0.349 114.944 114.554 0.067 0.000 2.945 190 T HA 0.570 4.936 4.350 0.026 0.000 0.286 190 T C -0.728 173.546 174.700 -0.709 0.000 1.025 190 T CA -0.620 61.341 62.100 -0.232 0.000 1.039 190 T CB 1.845 70.660 68.868 -0.089 0.000 1.068 190 T HN 0.759 nan 8.240 nan 0.000 0.497 191 H N 1.304 119.598 119.070 -1.293 0.000 2.658 191 H HA 0.318 4.889 4.556 0.026 0.000 0.337 191 H C -1.340 173.396 175.328 -0.987 0.000 1.009 191 H CA -0.581 54.688 56.048 -1.299 0.000 1.231 191 H CB 1.023 29.560 29.762 -2.042 0.000 1.508 191 H HN 0.756 nan 8.280 nan 0.000 0.517 192 H N 5.590 124.321 119.070 -0.564 0.000 2.906 192 H HA 0.254 4.825 4.556 0.026 0.000 0.324 192 H C -2.631 172.464 175.328 -0.388 0.000 0.973 192 H CA -1.957 53.901 56.048 -0.318 0.000 1.321 192 H CB 1.758 31.376 29.762 -0.239 0.000 1.535 192 H HN 0.436 nan 8.280 nan 0.000 0.518 193 P HA 0.109 nan 4.420 nan 0.000 0.268 193 P C 0.812 178.052 177.300 -0.101 0.000 1.204 193 P CA 0.095 63.125 63.100 -0.116 0.000 0.768 193 P CB 1.286 32.996 31.700 0.016 0.000 0.842 194 I N 0.430 120.926 120.570 -0.124 0.000 2.729 194 I HA -0.002 4.184 4.170 0.026 0.000 0.256 194 I C 1.094 177.157 176.117 -0.091 0.000 1.115 194 I CA 0.961 62.202 61.300 -0.098 0.000 1.446 194 I CB 0.120 38.061 38.000 -0.098 0.000 1.176 194 I HN 0.447 nan 8.210 nan 0.000 0.446 195 S N -1.131 114.496 115.700 -0.123 0.000 2.800 195 S HA 0.226 4.711 4.470 0.026 0.000 0.293 195 S C -0.345 174.092 174.600 -0.271 0.000 1.209 195 S CA -0.673 57.409 58.200 -0.196 0.000 0.884 195 S CB 1.108 64.175 63.200 -0.221 0.000 1.244 195 S HN 0.020 nan 8.310 nan 0.000 0.540 196 D N 0.503 120.615 120.400 -0.479 0.000 2.269 196 D HA 0.026 4.682 4.640 0.026 0.000 0.208 196 D C 1.343 177.469 176.300 -0.291 0.000 0.963 196 D CA 1.277 55.057 54.000 -0.366 0.000 0.864 196 D CB -0.196 40.401 40.800 -0.338 0.000 0.936 196 D HN 0.592 nan 8.370 nan 0.000 0.505 197 H N 0.118 119.182 119.070 -0.010 0.000 2.525 197 H HA 0.214 4.785 4.556 0.026 0.000 0.275 197 H C 0.519 175.830 175.328 -0.028 0.000 0.984 197 H CA 0.654 56.694 56.048 -0.013 0.000 1.264 197 H CB 0.117 29.871 29.762 -0.014 0.000 1.432 197 H HN 0.378 nan 8.280 nan 0.000 0.549 198 E N 0.001 120.198 120.200 -0.004 0.000 2.437 198 E HA 0.726 5.092 4.350 0.026 0.000 0.280 198 E C -1.516 175.005 176.600 -0.132 0.000 1.044 198 E CA -1.259 55.108 56.400 -0.055 0.000 0.826 198 E CB 1.948 31.622 29.700 -0.044 0.000 1.358 198 E HN 0.063 nan 8.360 nan 0.000 0.459 199 A N 0.476 123.163 122.820 -0.222 0.000 2.566 199 A HA 0.715 5.050 4.320 0.026 0.000 0.292 199 A C -1.019 176.298 177.584 -0.446 0.000 1.112 199 A CA -0.722 51.091 52.037 -0.374 0.000 0.707 199 A CB 2.126 20.770 19.000 -0.593 0.000 1.302 199 A HN 0.434 nan 8.150 nan 0.000 0.409 200 T N 1.745 116.012 114.554 -0.480 0.000 2.749 200 T HA 0.542 4.908 4.350 0.026 0.000 0.287 200 T C -0.516 173.863 174.700 -0.536 0.000 0.970 200 T CA 0.029 61.882 62.100 -0.411 0.000 0.980 200 T CB 0.081 68.818 68.868 -0.218 0.000 0.924 200 T HN 0.396 nan 8.240 nan 0.000 0.456 201 L N 3.941 124.829 121.223 -0.559 0.000 2.287 201 L HA 0.587 4.943 4.340 0.026 0.000 0.287 201 L C 0.343 177.068 176.870 -0.242 0.000 1.022 201 L CA -0.737 53.788 54.840 -0.524 0.000 0.814 201 L CB 1.377 42.955 42.059 -0.802 0.000 1.217 201 L HN 0.407 nan 8.230 nan 0.000 0.420 202 R N 2.907 123.389 120.500 -0.029 0.000 2.439 202 R HA 0.402 4.758 4.340 0.026 0.000 0.310 202 R C -1.273 175.133 176.300 0.177 0.000 0.955 202 R CA -0.440 55.693 56.100 0.053 0.000 0.853 202 R CB 1.619 31.761 30.300 -0.262 0.000 1.171 202 R HN 0.673 nan 8.270 nan 0.000 0.449 203 c N 6.581 125.326 118.600 0.241 0.000 2.325 203 c HA 0.512 5.098 4.570 0.026 0.000 0.347 203 c C -0.855 173.189 174.090 -0.078 0.000 1.263 203 c CA -0.582 55.746 56.329 -0.002 0.000 1.806 203 c CB -0.685 41.588 42.510 -0.394 0.000 2.405 203 c HN 0.859 nan 8.230 nan 0.000 0.537 204 W N 3.984 125.231 121.300 -0.087 0.000 2.512 204 W HA 0.622 5.297 4.660 0.026 0.000 0.335 204 W C -0.050 176.527 176.519 0.097 0.000 1.088 204 W CA -0.451 56.911 57.345 0.027 0.000 1.236 204 W CB 1.343 30.739 29.460 -0.106 0.000 1.307 204 W HN 0.855 nan 8.180 nan 0.000 0.567 205 A N 3.907 127.005 122.820 0.464 0.000 2.411 205 A HA 0.818 5.153 4.320 0.026 0.000 0.285 205 A C -1.469 176.490 177.584 0.626 0.000 1.129 205 A CA -0.549 51.700 52.037 0.354 0.000 0.736 205 A CB 0.449 19.479 19.000 0.049 0.000 1.186 205 A HN 0.663 nan 8.150 nan 0.000 0.445 206 L N 1.119 122.658 121.223 0.528 0.000 2.323 206 L HA 0.755 5.111 4.340 0.026 0.000 0.265 206 L C 1.257 178.334 176.870 0.345 0.000 1.012 206 L CA -0.444 54.656 54.840 0.433 0.000 0.820 206 L CB 1.927 44.164 42.059 0.296 0.000 1.334 206 L HN 1.200 nan 8.230 nan 0.000 0.427 207 G N 1.516 110.409 108.800 0.155 0.000 2.341 207 G HA2 -0.301 3.675 3.960 0.026 0.000 0.292 207 G HA3 -0.301 3.675 3.960 0.026 0.000 0.292 207 G C -0.333 174.658 174.900 0.151 0.000 1.021 207 G CA 0.733 45.882 45.100 0.081 0.000 0.905 207 G HN 0.500 nan 8.290 nan 0.000 0.508 208 F N -1.798 118.222 119.950 0.117 0.000 2.432 208 F HA 0.860 5.403 4.527 0.026 0.000 0.329 208 F C -0.236 175.767 175.800 0.339 0.000 1.076 208 F CA -2.883 55.158 58.000 0.068 0.000 1.018 208 F CB 1.308 40.165 39.000 -0.238 0.000 1.201 208 F HN 0.143 nan 8.300 nan 0.000 0.489 209 Y N 2.977 123.551 120.300 0.456 0.000 2.442 209 Y HA 0.488 5.054 4.550 0.027 0.000 0.330 209 Y C -2.903 173.326 175.900 0.549 0.000 1.100 209 Y CA -2.362 56.037 58.100 0.499 0.000 1.034 209 Y CB 2.416 41.065 38.460 0.316 0.000 1.285 209 Y HN 0.536 nan 8.280 nan 0.000 0.440 210 P HA 0.174 nan 4.420 nan 0.000 0.286 210 P C -0.090 177.187 177.300 -0.037 0.000 1.293 210 P CA 0.470 63.191 63.100 -0.633 0.000 0.770 210 P CB 0.981 32.332 31.700 -0.582 0.000 1.206 211 A N -0.865 121.692 122.820 -0.439 0.000 1.969 211 A HA -0.122 4.214 4.320 0.026 0.000 0.218 211 A C 1.171 178.726 177.584 -0.047 0.000 1.169 211 A CA 1.140 52.838 52.037 -0.565 0.000 0.635 211 A CB -1.210 17.020 19.000 -1.284 0.000 0.810 211 A HN 0.587 nan 8.150 nan 0.000 0.445 212 E N -0.104 120.024 120.200 -0.121 0.000 2.558 212 E HA 0.327 4.693 4.350 0.026 0.000 0.255 212 E C -0.516 176.071 176.600 -0.022 0.000 0.968 212 E CA 0.565 56.910 56.400 -0.092 0.000 0.939 212 E CB -0.080 29.529 29.700 -0.152 0.000 0.921 212 E HN 0.429 nan 8.360 nan 0.000 0.477 213 I N 2.714 123.261 120.570 -0.038 0.000 2.842 213 I HA 0.293 4.478 4.170 0.026 0.000 0.296 213 I C -1.444 174.620 176.117 -0.089 0.000 1.538 213 I CA -0.308 60.945 61.300 -0.079 0.000 0.994 213 I CB 2.138 39.990 38.000 -0.246 0.000 1.372 213 I HN 0.435 nan 8.210 nan 0.000 0.478 214 T N 6.586 121.084 114.554 -0.094 0.000 2.840 214 T HA 0.641 5.007 4.350 0.026 0.000 0.287 214 T C -1.161 173.488 174.700 -0.085 0.000 0.991 214 T CA -0.361 61.694 62.100 -0.075 0.000 0.964 214 T CB 1.385 70.220 68.868 -0.056 0.000 0.954 214 T HN 0.234 nan 8.240 nan 0.000 0.438 215 L N 3.990 125.163 121.223 -0.083 0.000 2.376 215 L HA 0.741 5.097 4.340 0.026 0.000 0.275 215 L C 0.138 176.962 176.870 -0.077 0.000 0.987 215 L CA -0.183 54.592 54.840 -0.109 0.000 0.828 215 L CB 1.837 43.825 42.059 -0.120 0.000 1.249 215 L HN 0.908 nan 8.230 nan 0.000 0.409 216 T N -1.200 113.302 114.554 -0.086 0.000 2.956 216 T HA 0.581 4.946 4.350 0.026 0.000 0.312 216 T C -1.165 173.546 174.700 0.017 0.000 1.151 216 T CA -0.727 61.380 62.100 0.013 0.000 1.024 216 T CB 0.866 69.774 68.868 0.065 0.000 1.140 216 T HN 0.331 nan 8.240 nan 0.000 0.473 217 W N 1.091 122.472 121.300 0.135 0.000 2.551 217 W HA 0.625 5.301 4.660 0.026 0.000 0.330 217 W C 0.244 176.870 176.519 0.180 0.000 1.063 217 W CA -0.591 56.855 57.345 0.168 0.000 1.222 217 W CB 1.863 31.429 29.460 0.175 0.000 1.349 217 W HN 0.644 nan 8.180 nan 0.000 0.536 218 Q N 2.311 122.423 119.800 0.519 0.000 2.375 218 Q HA 0.437 4.793 4.340 0.026 0.000 0.271 218 Q C -0.790 175.250 176.000 0.066 0.000 1.074 218 Q CA -1.223 54.745 55.803 0.276 0.000 0.808 218 Q CB 2.821 31.736 28.738 0.296 0.000 1.327 218 Q HN 0.361 nan 8.270 nan 0.000 0.441 219 R N 2.434 122.841 120.500 -0.153 0.000 2.320 219 R HA 0.152 4.507 4.340 0.026 0.000 0.319 219 R C -1.053 175.105 176.300 -0.236 0.000 0.969 219 R CA -0.107 55.676 56.100 -0.528 0.000 0.857 219 R CB 0.479 30.402 30.300 -0.628 0.000 1.160 219 R HN 0.667 nan 8.270 nan 0.000 0.491 220 D N 3.606 123.900 120.400 -0.176 0.000 2.800 220 D HA -0.177 4.479 4.640 0.026 0.000 0.232 220 D C 0.644 176.926 176.300 -0.029 0.000 1.137 220 D CA 1.774 55.730 54.000 -0.073 0.000 0.718 220 D CB -1.156 39.602 40.800 -0.071 0.000 1.084 220 D HN 1.074 nan 8.370 nan 0.000 0.432 221 G N -0.758 108.043 108.800 0.002 0.000 2.148 221 G HA2 -0.317 3.658 3.960 0.026 0.000 0.254 221 G HA3 -0.317 3.658 3.960 0.026 0.000 0.254 221 G C -0.121 174.780 174.900 0.002 0.000 0.981 221 G CA 0.415 45.528 45.100 0.021 0.000 0.670 221 G HN 0.400 nan 8.290 nan 0.000 0.528 222 E N 1.254 121.452 120.200 -0.004 0.000 2.158 222 E HA 0.311 4.677 4.350 0.026 0.000 0.271 222 E C -0.661 175.957 176.600 0.030 0.000 0.911 222 E CA -0.737 55.663 56.400 -0.000 0.000 0.767 222 E CB 1.169 30.861 29.700 -0.013 0.000 1.120 222 E HN 0.254 nan 8.360 nan 0.000 0.405 223 D N 2.551 122.972 120.400 0.034 0.000 2.450 223 D HA -0.026 4.629 4.640 0.026 0.000 0.247 223 D C 0.525 176.874 176.300 0.082 0.000 1.162 223 D CA 0.269 54.309 54.000 0.068 0.000 0.879 223 D CB 0.760 41.584 40.800 0.040 0.000 1.163 223 D HN 0.149 nan 8.370 nan 0.000 0.472 224 Q N 1.844 121.726 119.800 0.136 0.000 2.294 224 Q HA 0.026 4.381 4.340 0.026 0.000 0.256 224 Q C 1.254 177.323 176.000 0.113 0.000 0.907 224 Q CA -0.040 55.844 55.803 0.134 0.000 0.954 224 Q CB -0.186 28.674 28.738 0.204 0.000 1.102 224 Q HN 0.440 nan 8.270 nan 0.000 0.429 225 T N 0.876 115.480 114.554 0.084 0.000 2.624 225 T HA -0.294 4.072 4.350 0.026 0.000 0.266 225 T C 1.711 176.442 174.700 0.052 0.000 1.050 225 T CA 2.153 64.290 62.100 0.062 0.000 1.163 225 T CB 0.082 68.972 68.868 0.038 0.000 0.861 225 T HN 0.322 nan 8.240 nan 0.000 0.443 226 Q N 0.892 120.719 119.800 0.045 0.000 2.172 226 Q HA -0.052 4.303 4.340 0.026 0.000 0.200 226 Q C 1.196 177.220 176.000 0.039 0.000 0.964 226 Q CA 1.229 57.053 55.803 0.035 0.000 0.855 226 Q CB 0.062 28.817 28.738 0.028 0.000 0.918 226 Q HN 0.491 nan 8.270 nan 0.000 0.444 227 D N -0.164 120.269 120.400 0.054 0.000 2.388 227 D HA 0.086 4.742 4.640 0.026 0.000 0.221 227 D C -0.543 175.793 176.300 0.060 0.000 1.133 227 D CA 0.159 54.189 54.000 0.050 0.000 0.831 227 D CB 0.596 41.430 40.800 0.055 0.000 0.962 227 D HN 0.074 nan 8.370 nan 0.000 0.502 228 T N 0.849 115.452 114.554 0.083 0.000 2.794 228 T HA 0.192 4.558 4.350 0.026 0.000 0.280 228 T C -0.054 174.699 174.700 0.088 0.000 0.987 228 T CA -0.590 61.581 62.100 0.119 0.000 0.993 228 T CB 2.574 71.558 68.868 0.193 0.000 0.939 228 T HN -0.012 nan 8.240 nan 0.000 0.449 229 E N 3.106 123.369 120.200 0.105 0.000 2.115 229 E HA 0.417 4.782 4.350 0.026 0.000 0.282 229 E C -1.324 175.289 176.600 0.022 0.000 0.987 229 E CA -0.727 55.715 56.400 0.071 0.000 0.797 229 E CB 0.498 30.279 29.700 0.135 0.000 1.086 229 E HN 0.282 nan 8.360 nan 0.000 0.397 230 L N 6.743 127.907 121.223 -0.098 0.000 2.343 230 L HA 0.312 4.668 4.340 0.026 0.000 0.278 230 L C -0.743 175.905 176.870 -0.370 0.000 0.996 230 L CA -0.871 53.845 54.840 -0.207 0.000 0.831 230 L CB 1.511 43.510 42.059 -0.100 0.000 1.232 230 L HN 0.448 nan 8.230 nan 0.000 0.413 231 V N 1.451 120.946 119.914 -0.698 0.000 2.953 231 V HA 0.480 4.616 4.120 0.026 0.000 0.304 231 V C 0.406 176.279 176.094 -0.368 0.000 1.073 231 V CA -0.808 61.108 62.300 -0.640 0.000 1.064 231 V CB 0.939 32.143 31.823 -1.032 0.000 1.047 231 V HN 0.847 nan 8.190 nan 0.000 0.478 232 E N 1.238 121.293 120.200 -0.241 0.000 2.384 232 E HA 0.163 4.528 4.350 0.026 0.000 0.266 232 E C -0.004 176.542 176.600 -0.090 0.000 1.012 232 E CA -0.096 56.223 56.400 -0.135 0.000 0.901 232 E CB 0.556 30.200 29.700 -0.093 0.000 0.967 232 E HN 0.899 nan 8.360 nan 0.000 0.435 233 T N 4.833 119.367 114.554 -0.034 0.000 2.934 233 T HA 0.024 4.390 4.350 0.026 0.000 0.306 233 T C 0.168 174.921 174.700 0.087 0.000 1.042 233 T CA 0.341 62.477 62.100 0.059 0.000 1.145 233 T CB 0.123 69.024 68.868 0.054 0.000 0.982 233 T HN 0.429 nan 8.240 nan 0.000 0.544 234 R N 3.296 123.890 120.500 0.158 0.000 2.807 234 R HA 0.607 4.962 4.340 0.026 0.000 0.276 234 R C -3.256 173.171 176.300 0.212 0.000 0.979 234 R CA -2.473 53.726 56.100 0.164 0.000 0.928 234 R CB 1.567 31.926 30.300 0.099 0.000 1.191 234 R HN 0.282 nan 8.270 nan 0.000 0.471 235 P HA 0.134 nan 4.420 nan 0.000 0.285 235 P C -0.170 177.061 177.300 -0.116 0.000 1.259 235 P CA -0.273 62.758 63.100 -0.116 0.000 0.794 235 P CB 1.848 33.503 31.700 -0.075 0.000 0.940 236 A N 3.067 125.765 122.820 -0.204 0.000 2.072 236 A HA 0.322 4.658 4.320 0.026 0.000 0.216 236 A C 1.638 179.164 177.584 -0.097 0.000 1.156 236 A CA 1.286 53.259 52.037 -0.107 0.000 0.701 236 A CB -1.159 17.774 19.000 -0.111 0.000 0.816 236 A HN 0.695 nan 8.150 nan 0.000 0.458 237 G N -0.021 108.695 108.800 -0.141 0.000 2.195 237 G HA2 -0.231 3.744 3.960 0.026 0.000 0.224 237 G HA3 -0.231 3.744 3.960 0.026 0.000 0.224 237 G C 0.153 174.994 174.900 -0.099 0.000 0.990 237 G CA 0.666 45.706 45.100 -0.099 0.000 0.639 237 G HN 0.845 nan 8.290 nan 0.000 0.514 238 D N -0.426 119.901 120.400 -0.122 0.000 2.593 238 D HA 0.369 5.024 4.640 0.026 0.000 0.241 238 D C 1.192 177.421 176.300 -0.118 0.000 1.257 238 D CA 0.309 54.251 54.000 -0.097 0.000 0.828 238 D CB -0.176 40.580 40.800 -0.073 0.000 1.049 238 D HN 1.140 nan 8.370 nan 0.000 0.490 239 R N -1.508 118.892 120.500 -0.167 0.000 3.205 239 R HA -0.224 4.132 4.340 0.026 0.000 0.425 239 R C -0.354 175.787 176.300 -0.266 0.000 0.465 239 R CA 1.682 57.686 56.100 -0.161 0.000 1.455 239 R CB -2.896 27.341 30.300 -0.105 0.000 1.999 239 R HN 0.312 nan 8.270 nan 0.000 0.317 240 T N -1.497 112.877 114.554 -0.299 0.000 2.862 240 T HA 0.702 5.068 4.350 0.026 0.000 0.276 240 T C 0.059 174.307 174.700 -0.752 0.000 0.974 240 T CA -0.391 61.523 62.100 -0.309 0.000 0.966 240 T CB 0.917 69.714 68.868 -0.119 0.000 1.072 240 T HN 0.203 nan 8.240 nan 0.000 0.538 241 F N -0.358 119.327 119.950 -0.443 0.000 2.618 241 F HA 0.616 5.159 4.527 0.026 0.000 0.332 241 F C 0.460 175.743 175.800 -0.862 0.000 1.061 241 F CA -0.991 56.626 58.000 -0.637 0.000 0.974 241 F CB 2.301 40.864 39.000 -0.729 0.000 1.310 241 F HN 0.585 nan 8.300 nan 0.000 0.491 242 Q N 0.835 120.545 119.800 -0.150 0.000 2.456 242 Q HA 0.669 5.025 4.340 0.026 0.000 0.283 242 Q C -1.482 174.753 176.000 0.392 0.000 1.084 242 Q CA -1.336 54.595 55.803 0.213 0.000 0.801 242 Q CB 3.838 32.742 28.738 0.277 0.000 1.434 242 Q HN 0.547 nan 8.270 nan 0.000 0.419 243 K N 1.102 121.802 120.400 0.499 0.000 2.610 243 K HA 0.444 4.779 4.320 0.026 0.000 0.278 243 K C -2.079 174.632 176.600 0.185 0.000 0.964 243 K CA -0.588 55.843 56.287 0.240 0.000 0.859 243 K CB 1.770 34.425 32.500 0.257 0.000 1.434 243 K HN 0.764 nan 8.250 nan 0.000 0.410 244 W N 0.894 122.106 121.300 -0.146 0.000 3.118 244 W HA 0.817 5.492 4.660 0.026 0.000 0.328 244 W C -1.917 174.467 176.519 -0.225 0.000 1.239 244 W CA -1.030 56.097 57.345 -0.363 0.000 1.176 244 W CB 1.252 30.106 29.460 -1.010 0.000 1.433 244 W HN 0.698 nan 8.180 nan 0.000 0.562 245 A N 1.225 124.208 122.820 0.271 0.000 2.435 245 A HA 0.965 5.301 4.320 0.026 0.000 0.304 245 A C -1.385 176.570 177.584 0.618 0.000 1.064 245 A CA -0.431 51.801 52.037 0.324 0.000 0.727 245 A CB 1.537 20.630 19.000 0.156 0.000 1.284 245 A HN 1.515 nan 8.150 nan 0.000 0.415 246 A N 0.500 123.644 122.820 0.541 0.000 2.572 246 A HA 0.848 5.184 4.320 0.026 0.000 0.295 246 A C -0.709 176.871 177.584 -0.006 0.000 1.072 246 A CA -0.054 52.156 52.037 0.288 0.000 0.691 246 A CB 1.361 20.460 19.000 0.165 0.000 1.291 246 A HN 2.262 nan 8.150 nan 0.000 0.404 247 V N -1.411 118.268 119.914 -0.390 0.000 3.078 247 V HA 0.844 4.980 4.120 0.026 0.000 0.311 247 V C -0.715 175.118 176.094 -0.435 0.000 1.138 247 V CA -0.892 61.166 62.300 -0.402 0.000 1.007 247 V CB 1.511 32.994 31.823 -0.567 0.000 1.045 247 V HN 0.787 nan 8.190 nan 0.000 0.432 248 V N 3.495 123.227 119.914 -0.304 0.000 2.333 248 V HA 0.555 4.691 4.120 0.026 0.000 0.274 248 V C 0.175 176.073 176.094 -0.327 0.000 1.028 248 V CA -0.123 62.009 62.300 -0.280 0.000 0.851 248 V CB 1.267 32.998 31.823 -0.153 0.000 1.000 248 V HN 1.038 nan 8.190 nan 0.000 0.456 249 V N 4.396 124.041 119.914 -0.448 0.000 2.581 249 V HA 0.717 4.852 4.120 0.026 0.000 0.303 249 V C -2.697 173.277 176.094 -0.200 0.000 1.041 249 V CA -2.983 59.042 62.300 -0.457 0.000 0.907 249 V CB 1.715 32.973 31.823 -0.942 0.000 0.994 249 V HN 0.633 nan 8.190 nan 0.000 0.442 250 P HA 0.176 nan 4.420 nan 0.000 0.263 250 P C 0.022 177.327 177.300 0.008 0.000 1.195 250 P CA 0.437 63.539 63.100 0.003 0.000 0.762 250 P CB 0.392 32.122 31.700 0.051 0.000 0.799 251 S N 2.793 118.501 115.700 0.013 0.000 2.573 251 S HA 0.249 4.734 4.470 0.026 0.000 0.297 251 S C 1.682 176.322 174.600 0.067 0.000 1.280 251 S CA 1.173 59.397 58.200 0.040 0.000 1.061 251 S CB -0.466 62.757 63.200 0.038 0.000 0.812 251 S HN 0.914 nan 8.310 nan 0.000 0.500 252 G N 2.775 111.629 108.800 0.091 0.000 2.234 252 G HA2 -0.234 3.741 3.960 0.026 0.000 0.235 252 G HA3 -0.234 3.741 3.960 0.026 0.000 0.235 252 G C 0.262 175.226 174.900 0.107 0.000 0.997 252 G CA 0.196 45.351 45.100 0.091 0.000 0.623 252 G HN 0.677 nan 8.290 nan 0.000 0.514 253 E N 0.347 120.620 120.200 0.121 0.000 2.437 253 E HA 0.283 4.649 4.350 0.026 0.000 0.195 253 E C 1.492 178.249 176.600 0.260 0.000 1.029 253 E CA -0.008 56.497 56.400 0.175 0.000 0.948 253 E CB 0.200 30.019 29.700 0.198 0.000 1.082 253 E HN 0.557 nan 8.360 nan 0.000 0.456 254 E N 0.774 121.097 120.200 0.204 0.000 2.118 254 E HA -0.200 4.166 4.350 0.026 0.000 0.195 254 E C 1.674 178.470 176.600 0.327 0.000 0.992 254 E CA 0.948 57.492 56.400 0.240 0.000 0.804 254 E CB 0.096 29.988 29.700 0.321 0.000 0.741 254 E HN 0.101 nan 8.360 nan 0.000 0.458 255 Q N 0.025 119.974 119.800 0.248 0.000 2.364 255 Q HA -0.029 4.327 4.340 0.026 0.000 0.207 255 Q C 1.480 177.594 176.000 0.190 0.000 0.970 255 Q CA 0.829 56.753 55.803 0.202 0.000 0.888 255 Q CB -0.006 28.807 28.738 0.124 0.000 0.951 255 Q HN 0.295 nan 8.270 nan 0.000 0.469 256 R N -0.866 119.755 120.500 0.202 0.000 2.313 256 R HA 0.032 4.388 4.340 0.026 0.000 0.199 256 R C -0.174 176.104 176.300 -0.037 0.000 0.958 256 R CA 0.127 56.262 56.100 0.058 0.000 1.047 256 R CB 0.246 30.536 30.300 -0.017 0.000 0.955 256 R HN 0.115 nan 8.270 nan 0.000 0.481 257 Y N 0.488 120.871 120.300 0.138 0.000 2.331 257 Y HA 0.229 4.795 4.550 0.026 0.000 0.338 257 Y C 0.464 176.583 175.900 0.364 0.000 0.992 257 Y CA -0.766 57.463 58.100 0.215 0.000 1.121 257 Y CB 1.810 40.304 38.460 0.058 0.000 1.184 257 Y HN -0.117 nan 8.280 nan 0.000 0.469 258 T N -0.435 114.420 114.554 0.502 0.000 2.886 258 T HA 0.465 4.831 4.350 0.026 0.000 0.292 258 T C -0.951 173.737 174.700 -0.019 0.000 1.012 258 T CA -0.846 61.389 62.100 0.226 0.000 0.982 258 T CB 1.084 69.966 68.868 0.023 0.000 1.018 258 T HN 0.752 nan 8.240 nan 0.000 0.451 259 c N 4.512 122.799 118.600 -0.521 0.000 2.319 259 c HA 0.622 5.208 4.570 0.026 0.000 0.335 259 c C -0.430 173.200 174.090 -0.766 0.000 1.274 259 c CA -0.371 55.393 56.329 -0.942 0.000 1.806 259 c CB -0.686 40.999 42.510 -1.374 0.000 2.329 259 c HN 0.998 nan 8.230 nan 0.000 0.524 260 H N 4.341 123.254 119.070 -0.261 0.000 2.505 260 H HA 0.509 5.081 4.556 0.026 0.000 0.338 260 H C -0.784 174.451 175.328 -0.154 0.000 1.057 260 H CA -0.293 55.667 56.048 -0.147 0.000 1.202 260 H CB 1.792 31.503 29.762 -0.084 0.000 1.466 260 H HN 0.516 nan 8.280 nan 0.000 0.499 261 V N 4.143 124.035 119.914 -0.036 0.000 2.409 261 V HA 0.226 4.361 4.120 0.026 0.000 0.291 261 V C -0.167 175.912 176.094 -0.026 0.000 1.020 261 V CA -0.726 61.535 62.300 -0.064 0.000 0.848 261 V CB 1.790 33.559 31.823 -0.089 0.000 0.990 261 V HN 0.710 nan 8.190 nan 0.000 0.430 262 Q N 4.079 123.857 119.800 -0.036 0.000 2.325 262 Q HA 0.560 4.915 4.340 0.026 0.000 0.270 262 Q C -1.067 174.932 176.000 -0.001 0.000 1.020 262 Q CA -0.493 55.300 55.803 -0.018 0.000 0.785 262 Q CB 2.290 31.008 28.738 -0.032 0.000 1.259 262 Q HN 0.816 nan 8.270 nan 0.000 0.452 263 H N 1.661 120.678 119.070 -0.090 0.000 3.029 263 H HA 0.029 4.600 4.556 0.026 0.000 0.358 263 H C 0.171 175.478 175.328 -0.036 0.000 1.129 263 H CA -0.165 55.828 56.048 -0.090 0.000 1.230 263 H CB 1.684 31.369 29.762 -0.129 0.000 1.827 263 H HN 0.915 nan 8.280 nan 0.000 0.530 264 E N 2.360 122.287 120.200 -0.456 0.000 2.219 264 E HA -0.112 4.254 4.350 0.026 0.000 0.198 264 E C 1.287 177.873 176.600 -0.023 0.000 0.998 264 E CA 1.405 57.673 56.400 -0.221 0.000 0.818 264 E CB -0.151 29.395 29.700 -0.256 0.000 0.741 264 E HN 0.668 nan 8.360 nan 0.000 0.477 265 G N 1.011 109.934 108.800 0.205 0.000 2.744 265 G HA2 0.038 4.014 3.960 0.026 0.000 0.211 265 G HA3 0.038 4.014 3.960 0.026 0.000 0.211 265 G C 0.567 175.595 174.900 0.214 0.000 1.143 265 G CA -0.120 45.175 45.100 0.325 0.000 0.788 265 G HN 0.109 nan 8.290 nan 0.000 0.534 266 L N 1.479 122.811 121.223 0.182 0.000 2.275 266 L HA 0.265 4.621 4.340 0.026 0.000 0.288 266 L C -0.773 176.134 176.870 0.061 0.000 1.046 266 L CA -1.849 53.052 54.840 0.102 0.000 0.805 266 L CB 2.010 44.120 42.059 0.085 0.000 1.193 266 L HN -0.043 nan 8.230 nan 0.000 0.426 267 P HA -0.112 nan 4.420 nan 0.000 0.216 267 P C -0.126 177.189 177.300 0.025 0.000 1.150 267 P CA 1.318 64.439 63.100 0.034 0.000 0.837 267 P CB 0.440 32.160 31.700 0.032 0.000 0.786 268 K N -0.643 119.774 120.400 0.027 0.000 2.469 268 K HA 0.491 4.827 4.320 0.026 0.000 0.254 268 K C -2.799 173.816 176.600 0.026 0.000 0.939 268 K CA -2.497 53.803 56.287 0.022 0.000 0.812 268 K CB 1.779 34.292 32.500 0.022 0.000 1.301 268 K HN -0.214 nan 8.250 nan 0.000 0.433 269 P HA 0.008 nan 4.420 nan 0.000 0.266 269 P C -0.825 176.498 177.300 0.039 0.000 1.193 269 P CA 0.100 63.217 63.100 0.029 0.000 0.770 269 P CB 0.486 32.203 31.700 0.028 0.000 0.836 270 L N 1.713 122.954 121.223 0.030 0.000 2.344 270 L HA 0.524 4.880 4.340 0.026 0.000 0.272 270 L C 0.292 177.158 176.870 -0.007 0.000 1.035 270 L CA -0.319 54.528 54.840 0.012 0.000 0.807 270 L CB 1.631 43.684 42.059 -0.010 0.000 1.237 270 L HN 0.279 nan 8.230 nan 0.000 0.442 271 T N 2.933 117.464 114.554 -0.038 0.000 2.890 271 T HA 0.632 4.997 4.350 0.026 0.000 0.295 271 T C -0.748 173.882 174.700 -0.117 0.000 0.993 271 T CA -0.424 61.590 62.100 -0.144 0.000 0.979 271 T CB 1.338 70.181 68.868 -0.042 0.000 0.967 271 T HN 0.086 nan 8.240 nan 0.000 0.441 272 L N 2.611 123.728 121.223 -0.177 0.000 2.341 272 L HA 0.729 5.085 4.340 0.026 0.000 0.267 272 L C 0.281 177.154 176.870 0.005 0.000 1.009 272 L CA -0.726 54.075 54.840 -0.064 0.000 0.819 272 L CB 1.807 43.835 42.059 -0.052 0.000 1.323 272 L HN 0.404 nan 8.230 nan 0.000 0.425 273 R N -0.048 120.523 120.500 0.119 0.000 2.836 273 R HA 0.316 4.671 4.340 0.026 0.000 0.269 273 R C -1.575 174.922 176.300 0.328 0.000 1.010 273 R CA -0.782 55.464 56.100 0.243 0.000 0.930 273 R CB 2.352 32.751 30.300 0.166 0.000 1.218 273 R HN 0.766 nan 8.270 nan 0.000 0.473 274 W N 3.021 124.434 121.300 0.189 0.000 2.419 274 W HA 0.156 4.831 4.660 0.026 0.000 0.312 274 W C -1.100 175.466 176.519 0.078 0.000 1.323 274 W CA -0.076 57.353 57.345 0.141 0.000 1.293 274 W CB 0.762 30.308 29.460 0.144 0.000 1.324 274 W HN 0.524 nan 8.180 nan 0.000 0.512 275 E N 7.857 127.687 120.200 -0.617 0.000 2.103 275 E HA 0.200 4.566 4.350 0.026 0.000 0.254 275 E C -1.662 174.203 176.600 -1.225 0.000 0.940 275 E CA -1.446 54.533 56.400 -0.701 0.000 0.771 275 E CB 0.630 30.127 29.700 -0.338 0.000 1.153 275 E HN 0.271 nan 8.360 nan 0.000 0.428 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.574 63.100 -0.877 0.000 0.800 276 P CB 0.000 31.420 31.700 -0.466 0.000 0.726