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 3b6s_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFHT SVSRPGRGEP RFITVGYVDD TLFVRFDSDA ASPREEPRAP DATA SEQUENCE WIEQEGPEYW DRETQICKAK AQTDREDLRT LLRYYNQSEA GSHTLQNMYG DATA SEQUENCE cDVGPDGRLL RGYHQDAYDG 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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.771 174.900 -0.215 0.000 0.946 1 G CA 0.000 45.030 45.100 -0.117 0.000 0.502 2 S N 0.614 116.154 115.700 -0.267 0.000 2.632 2 S HA 0.735 5.200 4.470 -0.007 0.000 0.271 2 S C -0.723 173.592 174.600 -0.475 0.000 1.260 2 S CA -0.379 57.689 58.200 -0.220 0.000 1.010 2 S CB 0.699 63.837 63.200 -0.103 0.000 0.965 2 S HN 0.512 nan 8.310 nan 0.000 0.534 3 H N 0.016 119.099 119.070 0.021 0.000 2.985 3 H HA 0.603 5.155 4.556 -0.007 0.000 0.360 3 H C -0.685 174.676 175.328 0.055 0.000 1.221 3 H CA -0.666 55.402 56.048 0.032 0.000 1.121 3 H CB 1.947 31.720 29.762 0.019 0.000 1.854 3 H HN 0.697 nan 8.280 nan 0.000 0.551 4 S N 0.927 116.751 115.700 0.206 0.000 2.569 4 S HA 0.647 5.113 4.470 -0.007 0.000 0.280 4 S C -0.644 174.055 174.600 0.166 0.000 1.111 4 S CA -0.930 57.367 58.200 0.161 0.000 0.887 4 S CB 2.717 65.984 63.200 0.112 0.000 1.095 4 S HN 0.604 nan 8.310 nan 0.000 0.476 5 M N 2.397 122.087 119.600 0.151 0.000 2.326 5 M HA 0.637 5.113 4.480 -0.007 0.000 0.306 5 M C -1.590 174.729 176.300 0.031 0.000 1.054 5 M CA -0.376 55.005 55.300 0.136 0.000 0.922 5 M CB 1.545 34.259 32.600 0.191 0.000 1.632 5 M HN 0.772 nan 8.290 nan 0.000 0.436 6 R N 3.560 124.002 120.500 -0.096 0.000 2.621 6 R HA 0.430 4.766 4.340 -0.007 0.000 0.284 6 R C -2.124 173.804 176.300 -0.620 0.000 0.998 6 R CA -0.588 55.284 56.100 -0.381 0.000 0.895 6 R CB 1.841 31.812 30.300 -0.547 0.000 1.195 6 R HN 0.702 nan 8.270 nan 0.000 0.450 7 Y N 1.810 121.776 120.300 -0.557 0.000 2.335 7 Y HA 0.465 5.011 4.550 -0.007 0.000 0.338 7 Y C -0.166 175.281 175.900 -0.754 0.000 0.977 7 Y CA -0.558 57.201 58.100 -0.569 0.000 1.114 7 Y CB 1.252 39.347 38.460 -0.609 0.000 1.182 7 Y HN 0.361 nan 8.280 nan 0.000 0.463 8 F N 2.332 122.143 119.950 -0.231 0.000 2.469 8 F HA 0.553 5.077 4.527 -0.005 0.000 0.332 8 F C -0.376 175.199 175.800 -0.376 0.000 1.103 8 F CA -0.845 57.061 58.000 -0.157 0.000 0.979 8 F CB 1.267 40.252 39.000 -0.025 0.000 1.137 8 F HN 0.475 nan 8.300 nan 0.000 0.463 9 H N -0.447 118.765 119.070 0.237 0.000 2.771 9 H HA 0.648 5.199 4.556 -0.008 0.000 0.361 9 H C -1.047 174.362 175.328 0.136 0.000 1.108 9 H CA -1.051 55.082 56.048 0.141 0.000 1.201 9 H CB 1.979 31.919 29.762 0.297 0.000 1.681 9 H HN 0.451 nan 8.280 nan 0.000 0.534 10 T N 1.893 116.527 114.554 0.133 0.000 2.928 10 T HA 0.482 4.827 4.350 -0.007 0.000 0.296 10 T C -0.539 174.270 174.700 0.182 0.000 1.000 10 T CA -0.832 61.355 62.100 0.145 0.000 0.989 10 T CB 1.235 70.145 68.868 0.070 0.000 1.005 10 T HN 0.511 nan 8.240 nan 0.000 0.442 11 S N 2.023 117.878 115.700 0.258 0.000 2.473 11 S HA 0.686 5.152 4.470 -0.007 0.000 0.307 11 S C -0.448 174.256 174.600 0.173 0.000 1.094 11 S CA -0.696 57.669 58.200 0.274 0.000 1.070 11 S CB 1.288 64.671 63.200 0.305 0.000 1.019 11 S HN 0.536 nan 8.310 nan 0.000 0.480 12 V N 3.500 123.497 119.914 0.139 0.000 2.409 12 V HA 0.414 4.530 4.120 -0.007 0.000 0.290 12 V C 0.284 176.432 176.094 0.090 0.000 1.017 12 V CA -0.883 61.473 62.300 0.093 0.000 0.841 12 V CB 1.512 33.367 31.823 0.054 0.000 1.003 12 V HN 0.978 nan 8.190 nan 0.000 0.426 13 S N 4.970 120.728 115.700 0.098 0.000 2.585 13 S HA 0.574 5.040 4.470 -0.007 0.000 0.273 13 S C 0.155 174.788 174.600 0.055 0.000 1.339 13 S CA -0.648 57.606 58.200 0.090 0.000 1.028 13 S CB 0.608 63.882 63.200 0.123 0.000 0.906 13 S HN 0.919 nan 8.310 nan 0.000 0.528 14 R N -0.451 120.078 120.500 0.048 0.000 2.754 14 R HA 0.362 4.698 4.340 -0.007 0.000 0.255 14 R C -3.430 172.887 176.300 0.029 0.000 1.723 14 R CA -1.561 54.556 56.100 0.028 0.000 1.596 14 R CB -0.147 30.167 30.300 0.023 0.000 1.424 14 R HN 0.340 nan 8.270 nan 0.000 0.662 15 P HA 0.031 nan 4.420 nan 0.000 0.262 15 P C 0.939 178.252 177.300 0.021 0.000 1.182 15 P CA 1.658 64.778 63.100 0.033 0.000 0.761 15 P CB 0.943 32.667 31.700 0.040 0.000 0.795 16 G N 3.243 112.054 108.800 0.019 0.000 2.195 16 G HA2 -0.288 3.667 3.960 -0.007 0.000 0.246 16 G HA3 -0.288 3.667 3.960 -0.007 0.000 0.246 16 G C 0.598 175.505 174.900 0.012 0.000 0.984 16 G CA -0.286 44.822 45.100 0.014 0.000 0.633 16 G HN 0.573 nan 8.290 nan 0.000 0.525 17 R N 0.189 120.697 120.500 0.014 0.000 2.727 17 R HA 0.498 4.834 4.340 -0.007 0.000 0.410 17 R C 1.110 177.421 176.300 0.017 0.000 1.101 17 R CA 0.377 56.485 56.100 0.013 0.000 1.045 17 R CB 0.617 30.923 30.300 0.010 0.000 1.380 17 R HN 1.455 nan 8.270 nan 0.000 0.587 18 G N 1.156 109.967 108.800 0.019 0.000 2.568 18 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.222 18 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.222 18 G C -0.707 174.211 174.900 0.030 0.000 1.321 18 G CA -0.769 44.344 45.100 0.022 0.000 0.893 18 G HN 0.168 nan 8.290 nan 0.000 0.569 19 E N 1.283 121.504 120.200 0.035 0.000 2.349 19 E HA 0.473 4.819 4.350 -0.007 0.000 0.262 19 E C -2.039 174.597 176.600 0.060 0.000 1.088 19 E CA -1.509 54.917 56.400 0.043 0.000 0.899 19 E CB 0.377 30.101 29.700 0.041 0.000 1.044 19 E HN 0.258 nan 8.360 nan 0.000 0.420 20 P HA -0.025 nan 4.420 nan 0.000 0.265 20 P C -0.178 177.198 177.300 0.127 0.000 1.187 20 P CA 0.385 63.543 63.100 0.096 0.000 0.766 20 P CB 0.405 32.170 31.700 0.108 0.000 0.820 21 R N 3.121 123.695 120.500 0.123 0.000 2.389 21 R HA 0.337 4.672 4.340 -0.007 0.000 0.295 21 R C -0.991 175.447 176.300 0.230 0.000 1.075 21 R CA -0.312 55.872 56.100 0.141 0.000 1.005 21 R CB -0.021 30.326 30.300 0.080 0.000 0.987 21 R HN 0.351 nan 8.270 nan 0.000 0.452 22 F N 6.485 126.502 119.950 0.112 0.000 2.449 22 F HA 0.499 5.022 4.527 -0.007 0.000 0.342 22 F C -1.162 174.754 175.800 0.194 0.000 1.127 22 F CA -0.872 57.227 58.000 0.164 0.000 0.975 22 F CB 0.855 39.977 39.000 0.205 0.000 1.146 22 F HN 0.353 nan 8.300 nan 0.000 0.444 23 I N 5.350 125.629 120.570 -0.484 0.000 2.466 23 I HA 0.345 4.511 4.170 -0.007 0.000 0.289 23 I C -0.530 175.234 176.117 -0.589 0.000 1.026 23 I CA -0.553 60.508 61.300 -0.399 0.000 1.078 23 I CB 2.290 40.195 38.000 -0.158 0.000 1.249 23 I HN 0.574 nan 8.210 nan 0.000 0.429 24 T N 6.299 120.583 114.554 -0.450 0.000 2.876 24 T HA 0.776 5.122 4.350 -0.007 0.000 0.289 24 T C -0.992 173.652 174.700 -0.092 0.000 1.014 24 T CA -0.495 61.431 62.100 -0.291 0.000 0.986 24 T CB 1.323 70.046 68.868 -0.241 0.000 1.021 24 T HN 0.409 nan 8.240 nan 0.000 0.458 25 V N 1.560 121.454 119.914 -0.033 0.000 2.962 25 V HA 1.040 5.155 4.120 -0.007 0.000 0.313 25 V C 0.163 176.295 176.094 0.062 0.000 1.099 25 V CA -0.836 61.465 62.300 0.001 0.000 0.971 25 V CB 1.667 33.516 31.823 0.043 0.000 1.028 25 V HN 1.102 nan 8.190 nan 0.000 0.430 26 G N 1.280 109.983 108.800 -0.163 0.000 2.452 26 G HA2 0.717 4.673 3.960 -0.007 0.000 0.324 26 G HA3 0.717 4.673 3.960 -0.007 0.000 0.324 26 G C -1.958 172.838 174.900 -0.172 0.000 1.214 26 G CA -0.676 44.255 45.100 -0.282 0.000 0.947 26 G HN 0.689 nan 8.290 nan 0.000 0.478 27 Y N 0.218 120.676 120.300 0.263 0.000 2.477 27 Y HA 0.510 5.056 4.550 -0.007 0.000 0.347 27 Y C -0.141 176.021 175.900 0.437 0.000 0.981 27 Y CA -0.818 57.562 58.100 0.468 0.000 1.033 27 Y CB 2.968 41.655 38.460 0.378 0.000 1.245 27 Y HN 0.372 nan 8.280 nan 0.000 0.455 28 V N 4.249 124.476 119.914 0.520 0.000 2.384 28 V HA 0.267 4.382 4.120 -0.007 0.000 0.287 28 V C -0.193 176.120 176.094 0.365 0.000 1.020 28 V CA -0.754 61.716 62.300 0.283 0.000 0.850 28 V CB 0.955 32.796 31.823 0.030 0.000 0.987 28 V HN 0.989 nan 8.190 nan 0.000 0.436 29 D N 3.409 123.991 120.400 0.303 0.000 3.574 29 D HA -0.245 4.391 4.640 -0.007 0.000 0.153 29 D C 0.445 176.938 176.300 0.322 0.000 0.965 29 D CA 1.812 55.975 54.000 0.271 0.000 1.047 29 D CB -0.290 40.689 40.800 0.298 0.000 0.492 29 D HN 0.717 nan 8.370 nan 0.000 0.492 30 D N 0.699 121.317 120.400 0.363 0.000 2.427 30 D HA 0.150 4.786 4.640 -0.007 0.000 0.224 30 D C -0.302 176.452 176.300 0.757 0.000 1.157 30 D CA 0.364 54.635 54.000 0.451 0.000 0.828 30 D CB 0.157 41.098 40.800 0.234 0.000 0.974 30 D HN 0.045 nan 8.370 nan 0.000 0.498 31 T N 1.471 116.461 114.554 0.727 0.000 2.772 31 T HA 0.268 4.613 4.350 -0.007 0.000 0.288 31 T C 0.046 175.000 174.700 0.424 0.000 0.994 31 T CA -0.624 61.817 62.100 0.568 0.000 0.951 31 T CB 1.651 70.823 68.868 0.506 0.000 0.933 31 T HN -0.011 nan 8.240 nan 0.000 0.447 32 L N 5.192 126.466 121.223 0.084 0.000 2.455 32 L HA 0.373 4.708 4.340 -0.007 0.000 0.272 32 L C 0.317 177.146 176.870 -0.068 0.000 1.174 32 L CA 0.392 54.980 54.840 -0.421 0.000 0.869 32 L CB -0.124 41.676 42.059 -0.432 0.000 1.130 32 L HN 0.744 nan 8.230 nan 0.000 0.474 33 F N 4.812 124.585 119.950 -0.294 0.000 2.856 33 F HA 0.496 5.019 4.527 -0.007 0.000 0.338 33 F C -0.372 175.312 175.800 -0.193 0.000 1.005 33 F CA -0.003 57.802 58.000 -0.325 0.000 1.155 33 F CB -0.240 38.465 39.000 -0.492 0.000 1.010 33 F HN 0.204 nan 8.300 nan 0.000 0.587 34 V N 0.807 120.322 119.914 -0.666 0.000 3.049 34 V HA 0.921 5.037 4.120 -0.007 0.000 0.309 34 V C -1.065 174.899 176.094 -0.218 0.000 1.148 34 V CA -1.069 61.020 62.300 -0.350 0.000 0.990 34 V CB 1.879 33.509 31.823 -0.322 0.000 1.039 34 V HN 0.599 nan 8.190 nan 0.000 0.430 35 R N 2.171 122.631 120.500 -0.068 0.000 2.707 35 R HA 0.884 5.220 4.340 -0.007 0.000 0.272 35 R C -1.867 174.499 176.300 0.110 0.000 1.011 35 R CA -0.639 55.448 56.100 -0.022 0.000 0.893 35 R CB 1.724 31.978 30.300 -0.076 0.000 1.233 35 R HN 1.056 nan 8.270 nan 0.000 0.464 36 F N 1.273 121.187 119.950 -0.060 0.000 2.588 36 F HA 0.498 5.020 4.527 -0.008 0.000 0.314 36 F C -1.830 173.941 175.800 -0.049 0.000 1.134 36 F CA -0.679 57.314 58.000 -0.011 0.000 0.961 36 F CB 2.391 41.437 39.000 0.076 0.000 1.239 36 F HN 0.736 nan 8.300 nan 0.000 0.448 37 D N 2.796 122.896 120.400 -0.501 0.000 2.620 37 D HA 0.207 4.842 4.640 -0.007 0.000 0.252 37 D C 0.588 176.624 176.300 -0.440 0.000 1.207 37 D CA 0.042 53.862 54.000 -0.299 0.000 0.884 37 D CB 2.187 42.869 40.800 -0.197 0.000 1.262 37 D HN 0.534 nan 8.370 nan 0.000 0.552 38 S N 2.487 118.137 115.700 -0.084 0.000 2.442 38 S HA -0.165 4.301 4.470 -0.007 0.000 0.236 38 S C 0.975 175.552 174.600 -0.039 0.000 1.007 38 S CA 0.827 59.046 58.200 0.031 0.000 0.965 38 S CB 0.078 63.459 63.200 0.303 0.000 0.773 38 S HN 0.388 nan 8.310 nan 0.000 0.504 39 D N 2.017 122.384 120.400 -0.054 0.000 2.340 39 D HA 0.423 5.058 4.640 -0.007 0.000 0.220 39 D C 0.796 177.046 176.300 -0.083 0.000 1.039 39 D CA 0.428 54.399 54.000 -0.047 0.000 0.866 39 D CB 0.032 40.816 40.800 -0.027 0.000 0.913 39 D HN 0.612 nan 8.370 nan 0.000 0.523 40 A N 0.366 123.099 122.820 -0.145 0.000 2.425 40 A HA 0.431 4.746 4.320 -0.007 0.000 0.242 40 A C 1.690 179.209 177.584 -0.108 0.000 1.077 40 A CA 0.387 52.336 52.037 -0.146 0.000 0.781 40 A CB 0.508 19.376 19.000 -0.220 0.000 1.020 40 A HN 0.155 nan 8.150 nan 0.000 0.494 41 A N 1.139 123.909 122.820 -0.084 0.000 1.883 41 A HA 0.084 4.400 4.320 -0.007 0.000 0.217 41 A C 1.228 178.780 177.584 -0.053 0.000 1.186 41 A CA 1.991 53.993 52.037 -0.058 0.000 0.624 41 A CB -0.303 18.667 19.000 -0.050 0.000 0.822 41 A HN 0.963 nan 8.150 nan 0.000 0.444 42 S N 0.709 116.369 115.700 -0.066 0.000 2.259 42 S HA 0.434 4.900 4.470 -0.007 0.000 0.181 42 S C -2.925 171.633 174.600 -0.070 0.000 1.589 42 S CA -0.995 57.176 58.200 -0.048 0.000 1.234 42 S CB 0.985 64.166 63.200 -0.032 0.000 1.119 42 S HN 0.189 nan 8.310 nan 0.000 0.458 43 P HA 0.179 nan 4.420 nan 0.000 0.261 43 P C -0.229 177.063 177.300 -0.013 0.000 1.203 43 P CA 0.133 63.083 63.100 -0.251 0.000 0.767 43 P CB 0.415 31.918 31.700 -0.328 0.000 0.785 44 R N 2.060 122.546 120.500 -0.023 0.000 2.740 44 R HA 0.314 4.649 4.340 -0.007 0.000 0.273 44 R C -0.310 176.169 176.300 0.298 0.000 0.998 44 R CA -0.962 55.264 56.100 0.210 0.000 0.900 44 R CB 1.761 32.108 30.300 0.078 0.000 1.223 44 R HN 0.473 nan 8.270 nan 0.000 0.466 45 E N 1.941 122.417 120.200 0.460 0.000 2.344 45 E HA 0.041 4.387 4.350 -0.007 0.000 0.270 45 E C -0.833 175.858 176.600 0.151 0.000 1.021 45 E CA 0.243 56.878 56.400 0.391 0.000 0.887 45 E CB 0.730 30.677 29.700 0.412 0.000 0.997 45 E HN 0.313 nan 8.360 nan 0.000 0.429 46 E N 5.308 125.517 120.200 0.014 0.000 2.212 46 E HA 0.341 4.686 4.350 -0.007 0.000 0.268 46 E C -2.330 174.146 176.600 -0.207 0.000 0.902 46 E CA -2.312 53.952 56.400 -0.227 0.000 0.779 46 E CB 1.806 31.398 29.700 -0.180 0.000 1.172 46 E HN 0.444 nan 8.360 nan 0.000 0.409 47 P HA 0.120 nan 4.420 nan 0.000 0.275 47 P C -0.169 177.034 177.300 -0.161 0.000 1.228 47 P CA -0.290 62.718 63.100 -0.153 0.000 0.786 47 P CB 1.027 32.605 31.700 -0.203 0.000 0.927 48 R N 0.471 120.877 120.500 -0.157 0.000 2.549 48 R HA 0.478 4.814 4.340 -0.007 0.000 0.361 48 R C -0.057 176.125 176.300 -0.197 0.000 0.969 48 R CA -0.242 55.758 56.100 -0.165 0.000 1.158 48 R CB 0.736 30.940 30.300 -0.160 0.000 1.456 48 R HN 0.579 nan 8.270 nan 0.000 0.540 49 A N 1.138 123.772 122.820 -0.310 0.000 2.449 49 A HA 0.594 4.910 4.320 -0.007 0.000 0.302 49 A C -2.111 175.179 177.584 -0.490 0.000 1.048 49 A CA -1.222 50.526 52.037 -0.482 0.000 0.708 49 A CB 1.874 20.314 19.000 -0.932 0.000 1.274 49 A HN -0.188 nan 8.150 nan 0.000 0.410 50 P HA -0.154 nan 4.420 nan 0.000 0.216 50 P C 1.287 178.548 177.300 -0.064 0.000 1.150 50 P CA 1.549 64.577 63.100 -0.120 0.000 0.837 50 P CB -0.175 31.525 31.700 -0.001 0.000 0.786 51 W N -0.833 120.488 121.300 0.034 0.000 2.699 51 W HA 0.107 4.762 4.660 -0.008 0.000 0.249 51 W C 1.254 177.797 176.519 0.038 0.000 1.280 51 W CA -0.221 57.140 57.345 0.027 0.000 1.345 51 W CB -1.230 28.231 29.460 0.000 0.000 1.128 51 W HN -0.115 nan 8.180 nan 0.000 0.642 52 I N 1.359 121.833 120.570 -0.160 0.000 3.645 52 I HA -0.006 4.160 4.170 -0.007 0.000 0.300 52 I C 2.199 178.423 176.117 0.178 0.000 1.260 52 I CA 0.791 62.076 61.300 -0.025 0.000 1.365 52 I CB -0.174 37.746 38.000 -0.133 0.000 1.077 52 I HN -0.168 nan 8.210 nan 0.000 0.439 53 E N 0.402 120.685 120.200 0.140 0.000 2.209 53 E HA -0.296 4.050 4.350 -0.007 0.000 0.196 53 E C 1.813 178.549 176.600 0.226 0.000 0.993 53 E CA 1.337 57.853 56.400 0.193 0.000 0.819 53 E CB -0.145 29.586 29.700 0.051 0.000 0.745 53 E HN 0.697 nan 8.360 nan 0.000 0.477 54 Q N 0.963 120.861 119.800 0.164 0.000 2.436 54 Q HA -0.036 4.300 4.340 -0.007 0.000 0.209 54 Q C 0.123 176.201 176.000 0.131 0.000 0.965 54 Q CA 0.487 56.372 55.803 0.138 0.000 0.910 54 Q CB 0.066 28.872 28.738 0.114 0.000 0.980 54 Q HN 0.031 nan 8.270 nan 0.000 0.491 55 E N 1.900 122.151 120.200 0.086 0.000 2.384 55 E HA 0.153 4.498 4.350 -0.007 0.000 0.266 55 E C 0.258 176.936 176.600 0.130 0.000 1.012 55 E CA 0.545 56.895 56.400 -0.083 0.000 0.901 55 E CB 0.733 29.952 29.700 -0.801 0.000 0.967 55 E HN 0.376 nan 8.360 nan 0.000 0.435 56 G N 2.880 111.760 108.800 0.134 0.000 2.651 56 G HA2 0.151 4.107 3.960 -0.007 0.000 0.260 56 G HA3 0.151 4.107 3.960 -0.007 0.000 0.260 56 G C -1.584 173.502 174.900 0.310 0.000 1.216 56 G CA -0.986 44.244 45.100 0.217 0.000 0.913 56 G HN 0.286 nan 8.290 nan 0.000 0.535 57 P HA -0.126 nan 4.420 nan 0.000 0.217 57 P C 1.822 179.279 177.300 0.263 0.000 1.148 57 P CA 1.499 64.794 63.100 0.325 0.000 0.828 57 P CB 0.185 32.007 31.700 0.204 0.000 0.783 58 E N -0.906 119.406 120.200 0.187 0.000 2.150 58 E HA -0.229 4.117 4.350 -0.007 0.000 0.193 58 E C 1.994 178.651 176.600 0.095 0.000 0.985 58 E CA 1.102 57.581 56.400 0.131 0.000 0.814 58 E CB -1.454 28.313 29.700 0.113 0.000 0.752 58 E HN 0.314 nan 8.360 nan 0.000 0.466 59 Y N 0.703 120.968 120.300 -0.057 0.000 2.114 59 Y HA -0.216 4.330 4.550 -0.007 0.000 0.284 59 Y C 1.921 177.647 175.900 -0.291 0.000 1.143 59 Y CA 2.225 60.175 58.100 -0.250 0.000 1.135 59 Y CB -0.508 37.692 38.460 -0.434 0.000 0.980 59 Y HN -0.022 nan 8.280 nan 0.000 0.499 60 W N 0.586 122.032 121.300 0.242 0.000 2.402 60 W HA -0.133 4.523 4.660 -0.008 0.000 0.286 60 W C 2.101 178.639 176.519 0.031 0.000 1.221 60 W CA 0.790 58.217 57.345 0.136 0.000 1.257 60 W CB -0.319 29.242 29.460 0.168 0.000 1.120 60 W HN 0.056 nan 8.180 nan 0.000 0.551 61 D N -0.084 120.443 120.400 0.211 0.000 2.097 61 D HA -0.167 4.469 4.640 -0.007 0.000 0.195 61 D C 2.041 178.350 176.300 0.014 0.000 0.989 61 D CA 1.283 55.349 54.000 0.110 0.000 0.827 61 D CB -0.557 40.299 40.800 0.093 0.000 0.966 61 D HN 0.091 nan 8.370 nan 0.000 0.456 62 R N 0.672 121.135 120.500 -0.062 0.000 2.073 62 R HA -0.130 4.206 4.340 -0.007 0.000 0.234 62 R C 1.983 178.165 176.300 -0.196 0.000 1.134 62 R CA 1.154 57.169 56.100 -0.141 0.000 0.952 62 R CB 0.091 30.272 30.300 -0.199 0.000 0.850 62 R HN 0.080 nan 8.270 nan 0.000 0.433 63 E N -0.223 119.811 120.200 -0.277 0.000 2.070 63 E HA -0.175 4.171 4.350 -0.007 0.000 0.197 63 E C 1.964 178.491 176.600 -0.123 0.000 1.004 63 E CA 1.946 58.191 56.400 -0.257 0.000 0.805 63 E CB -0.386 29.141 29.700 -0.290 0.000 0.744 63 E HN 0.396 nan 8.360 nan 0.000 0.451 64 T N 1.652 116.203 114.554 -0.005 0.000 2.746 64 T HA -0.155 4.190 4.350 -0.007 0.000 0.267 64 T C 1.972 176.624 174.700 -0.080 0.000 1.039 64 T CA 1.239 63.355 62.100 0.027 0.000 1.142 64 T CB -0.143 68.824 68.868 0.166 0.000 0.866 64 T HN 0.225 nan 8.240 nan 0.000 0.444 65 Q N 0.180 119.938 119.800 -0.069 0.000 2.096 65 Q HA -0.050 4.286 4.340 -0.007 0.000 0.204 65 Q C 2.342 178.250 176.000 -0.153 0.000 0.982 65 Q CA 1.321 57.070 55.803 -0.091 0.000 0.850 65 Q CB -0.368 28.326 28.738 -0.073 0.000 0.901 65 Q HN 0.514 nan 8.270 nan 0.000 0.422 66 I N -0.075 120.386 120.570 -0.181 0.000 2.179 66 I HA -0.343 3.823 4.170 -0.007 0.000 0.242 66 I C 2.404 178.372 176.117 -0.249 0.000 1.088 66 I CA 0.783 61.960 61.300 -0.206 0.000 1.357 66 I CB -0.281 37.590 38.000 -0.216 0.000 1.051 66 I HN 0.336 nan 8.210 nan 0.000 0.409 67 C N 0.766 119.870 119.300 -0.327 0.000 2.413 67 C HA -0.181 4.275 4.460 -0.007 0.000 0.276 67 C C 2.755 177.372 174.990 -0.622 0.000 1.236 67 C CA 0.960 59.669 59.018 -0.515 0.000 1.735 67 C CB -0.997 26.094 27.740 -1.082 0.000 2.031 67 C HN 0.427 nan 8.230 nan 0.000 0.474 68 K N 0.977 121.087 120.400 -0.482 0.000 2.057 68 K HA -0.095 4.221 4.320 -0.007 0.000 0.207 68 K C 2.268 178.718 176.600 -0.250 0.000 1.049 68 K CA 1.543 57.677 56.287 -0.256 0.000 0.931 68 K CB -0.325 32.126 32.500 -0.082 0.000 0.714 68 K HN 0.487 nan 8.250 nan 0.000 0.440 69 A N 1.751 124.431 122.820 -0.233 0.000 1.902 69 A HA -0.221 4.095 4.320 -0.007 0.000 0.217 69 A C 2.050 179.476 177.584 -0.264 0.000 1.181 69 A CA 1.827 53.742 52.037 -0.203 0.000 0.623 69 A CB -0.338 18.561 19.000 -0.168 0.000 0.818 69 A HN 0.122 nan 8.150 nan 0.000 0.443 70 K N 0.393 120.584 120.400 -0.348 0.000 2.057 70 K HA 0.022 4.338 4.320 -0.007 0.000 0.207 70 K C 1.970 178.167 176.600 -0.673 0.000 1.049 70 K CA 1.734 57.770 56.287 -0.419 0.000 0.931 70 K CB -0.679 31.625 32.500 -0.326 0.000 0.714 70 K HN 0.302 nan 8.250 nan 0.000 0.440 71 A N 0.665 122.877 122.820 -1.012 0.000 1.908 71 A HA -0.203 4.112 4.320 -0.007 0.000 0.218 71 A C 2.104 179.473 177.584 -0.359 0.000 1.181 71 A CA 1.671 53.157 52.037 -0.918 0.000 0.627 71 A CB -0.610 18.046 19.000 -0.573 0.000 0.818 71 A HN 0.407 nan 8.150 nan 0.000 0.445 72 Q N -0.346 119.297 119.800 -0.261 0.000 2.050 72 Q HA -0.137 4.199 4.340 -0.007 0.000 0.202 72 Q C 2.436 178.359 176.000 -0.127 0.000 0.980 72 Q CA 2.305 58.020 55.803 -0.146 0.000 0.840 72 Q CB -1.231 27.438 28.738 -0.115 0.000 0.898 72 Q HN 0.882 nan 8.270 nan 0.000 0.424 73 T N -1.084 113.380 114.554 -0.150 0.000 2.821 73 T HA -0.127 4.219 4.350 -0.007 0.000 0.267 73 T C 1.317 175.966 174.700 -0.086 0.000 1.046 73 T CA 1.385 63.422 62.100 -0.105 0.000 1.139 73 T CB -0.195 68.613 68.868 -0.099 0.000 0.871 73 T HN 0.002 nan 8.240 nan 0.000 0.454 74 D N 1.283 121.619 120.400 -0.106 0.000 2.149 74 D HA -0.008 4.628 4.640 -0.007 0.000 0.198 74 D C 2.451 178.736 176.300 -0.025 0.000 0.990 74 D CA 0.870 54.846 54.000 -0.041 0.000 0.839 74 D CB -0.245 40.555 40.800 0.000 0.000 0.948 74 D HN 0.401 nan 8.370 nan 0.000 0.460 75 R N 0.235 120.711 120.500 -0.039 0.000 2.081 75 R HA -0.094 4.242 4.340 -0.007 0.000 0.235 75 R C 2.199 178.476 176.300 -0.039 0.000 1.131 75 R CA 1.267 57.355 56.100 -0.019 0.000 0.960 75 R CB -0.114 30.174 30.300 -0.020 0.000 0.856 75 R HN 0.258 nan 8.270 nan 0.000 0.436 76 E N 0.458 120.624 120.200 -0.057 0.000 2.077 76 E HA -0.203 4.143 4.350 -0.007 0.000 0.193 76 E C 1.087 177.623 176.600 -0.107 0.000 0.989 76 E CA 1.549 57.906 56.400 -0.071 0.000 0.800 76 E CB 0.095 29.756 29.700 -0.065 0.000 0.746 76 E HN 0.231 nan 8.360 nan 0.000 0.452 77 D N 0.524 120.859 120.400 -0.107 0.000 2.144 77 D HA -0.161 4.475 4.640 -0.007 0.000 0.199 77 D C 2.082 178.251 176.300 -0.217 0.000 0.984 77 D CA 0.749 54.648 54.000 -0.168 0.000 0.834 77 D CB -0.196 40.534 40.800 -0.116 0.000 0.955 77 D HN 0.264 nan 8.370 nan 0.000 0.465 78 L N 0.379 121.532 121.223 -0.116 0.000 2.046 78 L HA -0.149 4.187 4.340 -0.007 0.000 0.208 78 L C 2.616 179.414 176.870 -0.120 0.000 1.077 78 L CA 1.155 55.950 54.840 -0.075 0.000 0.747 78 L CB -0.163 41.919 42.059 0.038 0.000 0.896 78 L HN -0.043 nan 8.230 nan 0.000 0.432 79 R N -0.851 119.583 120.500 -0.111 0.000 2.073 79 R HA -0.138 4.197 4.340 -0.007 0.000 0.234 79 R C 2.259 178.442 176.300 -0.196 0.000 1.134 79 R CA 1.919 57.951 56.100 -0.114 0.000 0.952 79 R CB -0.744 29.507 30.300 -0.081 0.000 0.850 79 R HN 0.342 nan 8.270 nan 0.000 0.433 80 T N 1.785 116.167 114.554 -0.286 0.000 2.684 80 T HA -0.126 4.220 4.350 -0.007 0.000 0.267 80 T C 1.896 176.176 174.700 -0.700 0.000 1.036 80 T CA 1.201 63.008 62.100 -0.489 0.000 1.148 80 T CB -0.196 68.329 68.868 -0.573 0.000 0.863 80 T HN 0.130 nan 8.240 nan 0.000 0.436 81 L N 0.384 121.225 121.223 -0.637 0.000 2.131 81 L HA -0.015 4.321 4.340 -0.007 0.000 0.210 81 L C 2.427 179.138 176.870 -0.266 0.000 1.092 81 L CA 0.822 55.293 54.840 -0.615 0.000 0.759 81 L CB -0.632 40.829 42.059 -0.997 0.000 0.903 81 L HN 0.252 nan 8.230 nan 0.000 0.435 82 L N -0.638 120.460 121.223 -0.208 0.000 2.042 82 L HA -0.242 4.094 4.340 -0.007 0.000 0.210 82 L C 2.871 179.726 176.870 -0.025 0.000 1.076 82 L CA 1.402 56.190 54.840 -0.086 0.000 0.749 82 L CB -0.527 41.487 42.059 -0.076 0.000 0.893 82 L HN 0.261 nan 8.230 nan 0.000 0.432 83 R N -1.198 119.260 120.500 -0.071 0.000 2.066 83 R HA -0.156 4.179 4.340 -0.007 0.000 0.232 83 R C 2.347 178.698 176.300 0.085 0.000 1.131 83 R CA 1.268 57.368 56.100 0.001 0.000 0.955 83 R CB -0.542 29.752 30.300 -0.011 0.000 0.851 83 R HN 0.225 nan 8.270 nan 0.000 0.432 84 Y N -0.290 119.906 120.300 -0.174 0.000 2.241 84 Y HA -0.209 4.337 4.550 -0.008 0.000 0.286 84 Y C 1.450 177.111 175.900 -0.398 0.000 1.166 84 Y CA 0.801 58.706 58.100 -0.324 0.000 1.203 84 Y CB -0.484 37.690 38.460 -0.476 0.000 0.977 84 Y HN 0.115 nan 8.280 nan 0.000 0.529 85 Y N -0.253 120.117 120.300 0.117 0.000 2.555 85 Y HA 0.192 4.740 4.550 -0.004 0.000 0.259 85 Y C 0.345 176.286 175.900 0.067 0.000 1.179 85 Y CA -0.763 57.395 58.100 0.097 0.000 1.230 85 Y CB -0.394 38.148 38.460 0.136 0.000 1.146 85 Y HN 0.062 nan 8.280 nan 0.000 0.526 86 N N 1.328 120.114 118.700 0.143 0.000 2.725 86 N HA -0.232 4.504 4.740 -0.007 0.000 0.251 86 N C -0.664 174.907 175.510 0.102 0.000 1.031 86 N CA 0.786 53.893 53.050 0.096 0.000 0.720 86 N CB -1.290 37.244 38.487 0.079 0.000 0.930 86 N HN 0.553 nan 8.380 nan 0.000 0.543 87 Q N 0.022 119.882 119.800 0.101 0.000 2.226 87 Q HA 0.472 4.807 4.340 -0.007 0.000 0.256 87 Q C 0.547 176.591 176.000 0.073 0.000 0.962 87 Q CA -0.671 55.189 55.803 0.094 0.000 0.887 87 Q CB 1.358 30.138 28.738 0.069 0.000 1.282 87 Q HN 0.381 nan 8.270 nan 0.000 0.449 88 S N 0.483 116.239 115.700 0.093 0.000 2.600 88 S HA 0.051 4.517 4.470 -0.007 0.000 0.265 88 S C 0.418 175.074 174.600 0.093 0.000 1.325 88 S CA -0.371 57.876 58.200 0.079 0.000 1.002 88 S CB 0.722 63.966 63.200 0.074 0.000 0.921 88 S HN 0.674 nan 8.310 nan 0.000 0.554 89 E N 0.771 121.012 120.200 0.069 0.000 2.502 89 E HA 0.096 4.442 4.350 -0.007 0.000 0.194 89 E C 1.743 178.393 176.600 0.084 0.000 1.062 89 E CA 0.443 56.886 56.400 0.071 0.000 0.867 89 E CB -0.176 29.550 29.700 0.043 0.000 0.888 89 E HN 0.775 nan 8.360 nan 0.000 0.510 90 A N 1.218 124.087 122.820 0.083 0.000 2.021 90 A HA 0.140 4.456 4.320 -0.007 0.000 0.216 90 A C 1.391 179.007 177.584 0.055 0.000 1.163 90 A CA 0.743 52.815 52.037 0.059 0.000 0.676 90 A CB 0.014 19.040 19.000 0.044 0.000 0.818 90 A HN 0.224 nan 8.150 nan 0.000 0.453 91 G N -0.796 108.054 108.800 0.084 0.000 2.437 91 G HA2 0.427 4.383 3.960 -0.007 0.000 0.319 91 G HA3 0.427 4.383 3.960 -0.007 0.000 0.319 91 G C -0.167 174.701 174.900 -0.054 0.000 1.158 91 G CA 0.214 45.304 45.100 -0.016 0.000 0.899 91 G HN 0.218 nan 8.290 nan 0.000 0.502 92 S N -0.050 115.542 115.700 -0.181 0.000 2.545 92 S HA 0.419 4.885 4.470 -0.007 0.000 0.275 92 S C -0.337 174.018 174.600 -0.409 0.000 1.299 92 S CA -0.571 57.535 58.200 -0.158 0.000 1.048 92 S CB 0.027 63.162 63.200 -0.108 0.000 0.938 92 S HN 0.553 nan 8.310 nan 0.000 0.496 93 H N 1.888 120.946 119.070 -0.019 0.000 2.865 93 H HA 0.449 5.002 4.556 -0.005 0.000 0.372 93 H C -0.727 174.575 175.328 -0.042 0.000 1.173 93 H CA -0.641 55.359 56.048 -0.081 0.000 1.147 93 H CB 1.993 31.749 29.762 -0.010 0.000 1.805 93 H HN 0.528 nan 8.280 nan 0.000 0.553 94 T N 2.438 116.990 114.554 -0.003 0.000 2.824 94 T HA 0.435 4.780 4.350 -0.007 0.000 0.282 94 T C 0.062 174.836 174.700 0.123 0.000 0.993 94 T CA -0.675 61.450 62.100 0.041 0.000 0.967 94 T CB 1.264 70.123 68.868 -0.016 0.000 0.960 94 T HN 0.193 nan 8.240 nan 0.000 0.441 95 L N 3.035 124.370 121.223 0.188 0.000 2.329 95 L HA 0.553 4.889 4.340 -0.007 0.000 0.279 95 L C -0.232 176.754 176.870 0.193 0.000 1.014 95 L CA -0.703 54.264 54.840 0.211 0.000 0.814 95 L CB 1.810 43.980 42.059 0.186 0.000 1.257 95 L HN 0.551 nan 8.230 nan 0.000 0.424 96 Q N 3.379 123.295 119.800 0.194 0.000 2.372 96 Q HA 0.431 4.766 4.340 -0.007 0.000 0.273 96 Q C -1.192 174.949 176.000 0.235 0.000 1.078 96 Q CA -0.731 55.203 55.803 0.217 0.000 0.806 96 Q CB 3.100 31.951 28.738 0.188 0.000 1.332 96 Q HN 0.466 nan 8.270 nan 0.000 0.435 97 N N 2.688 121.558 118.700 0.284 0.000 2.249 97 N HA 0.491 5.226 4.740 -0.007 0.000 0.296 97 N C -1.754 173.962 175.510 0.343 0.000 1.051 97 N CA -0.385 52.817 53.050 0.254 0.000 0.815 97 N CB 1.866 40.440 38.487 0.146 0.000 1.487 97 N HN 0.531 nan 8.380 nan 0.000 0.475 98 M N 4.195 123.918 119.600 0.204 0.000 2.267 98 M HA 0.328 4.804 4.480 -0.007 0.000 0.289 98 M C -1.995 174.374 176.300 0.115 0.000 1.043 98 M CA -0.475 54.864 55.300 0.065 0.000 0.928 98 M CB 1.004 33.563 32.600 -0.068 0.000 1.613 98 M HN 0.598 nan 8.290 nan 0.000 0.450 99 Y N 2.211 122.576 120.300 0.108 0.000 2.633 99 Y HA 0.993 5.539 4.550 -0.007 0.000 0.339 99 Y C -0.215 175.843 175.900 0.264 0.000 1.045 99 Y CA -0.324 57.914 58.100 0.230 0.000 1.098 99 Y CB 1.529 40.187 38.460 0.330 0.000 1.296 99 Y HN 0.969 nan 8.280 nan 0.000 0.494 100 G N -0.715 108.405 108.800 0.534 0.000 2.333 100 G HA2 0.430 4.386 3.960 -0.007 0.000 0.288 100 G HA3 0.430 4.386 3.960 -0.007 0.000 0.288 100 G C -1.730 173.445 174.900 0.458 0.000 1.286 100 G CA -0.477 44.869 45.100 0.410 0.000 0.865 100 G HN 1.611 nan 8.290 nan 0.000 0.506 101 c N -0.985 117.821 118.600 0.344 0.000 3.086 101 c HA 0.863 5.428 4.570 -0.007 0.000 0.311 101 c C -1.457 172.791 174.090 0.263 0.000 1.260 101 c CA -1.256 55.252 56.329 0.299 0.000 1.426 101 c CB 1.637 44.253 42.510 0.178 0.000 1.826 101 c HN 0.729 nan 8.230 nan 0.000 0.474 102 D N 1.407 121.957 120.400 0.249 0.000 2.192 102 D HA 0.636 5.272 4.640 -0.007 0.000 0.246 102 D C -0.084 176.284 176.300 0.114 0.000 1.042 102 D CA -0.057 54.056 54.000 0.188 0.000 0.847 102 D CB 2.080 43.005 40.800 0.208 0.000 1.186 102 D HN 0.930 nan 8.370 nan 0.000 0.461 103 V N -1.077 118.899 119.914 0.104 0.000 2.769 103 V HA 0.945 5.061 4.120 -0.007 0.000 0.312 103 V C 0.595 176.727 176.094 0.064 0.000 1.061 103 V CA -0.844 61.500 62.300 0.074 0.000 0.931 103 V CB 1.565 33.431 31.823 0.070 0.000 1.010 103 V HN 0.477 nan 8.190 nan 0.000 0.433 104 G N 1.953 110.777 108.800 0.039 0.000 2.563 104 G HA2 0.519 4.475 3.960 -0.007 0.000 0.283 104 G HA3 0.519 4.475 3.960 -0.007 0.000 0.283 104 G C -1.708 173.216 174.900 0.039 0.000 1.309 104 G CA -1.066 44.048 45.100 0.023 0.000 1.022 104 G HN 0.647 nan 8.290 nan 0.000 0.501 105 P HA -0.068 nan 4.420 nan 0.000 0.218 105 P C 1.080 178.400 177.300 0.033 0.000 1.148 105 P CA 1.484 64.604 63.100 0.034 0.000 0.822 105 P CB 0.138 31.844 31.700 0.009 0.000 0.784 106 D N -1.964 118.446 120.400 0.016 0.000 2.340 106 D HA 0.084 4.719 4.640 -0.007 0.000 0.220 106 D C 1.385 177.686 176.300 0.002 0.000 1.039 106 D CA 0.539 54.542 54.000 0.005 0.000 0.866 106 D CB -1.022 39.777 40.800 -0.002 0.000 0.913 106 D HN 0.214 nan 8.370 nan 0.000 0.523 107 G N 0.407 109.216 108.800 0.014 0.000 2.159 107 G HA2 -0.327 3.628 3.960 -0.007 0.000 0.256 107 G HA3 -0.327 3.628 3.960 -0.007 0.000 0.256 107 G C 0.292 175.191 174.900 -0.002 0.000 0.977 107 G CA -0.036 45.067 45.100 0.005 0.000 0.652 107 G HN 0.443 nan 8.290 nan 0.000 0.531 108 R N -0.551 119.949 120.500 0.001 0.000 2.582 108 R HA 0.464 4.800 4.340 -0.007 0.000 0.271 108 R C 0.534 176.836 176.300 0.004 0.000 1.078 108 R CA -0.738 55.359 56.100 -0.004 0.000 1.127 108 R CB 0.821 31.117 30.300 -0.007 0.000 1.038 108 R HN 0.285 nan 8.270 nan 0.000 0.500 109 L N 2.949 124.170 121.223 -0.002 0.000 2.462 109 L HA -0.011 4.325 4.340 -0.007 0.000 0.272 109 L C 0.587 177.456 176.870 -0.002 0.000 1.166 109 L CA 0.741 55.583 54.840 0.002 0.000 0.880 109 L CB 0.347 42.400 42.059 -0.010 0.000 1.142 109 L HN 0.642 nan 8.230 nan 0.000 0.473 110 L N 4.739 125.968 121.223 0.010 0.000 2.286 110 L HA 0.271 4.607 4.340 -0.007 0.000 0.203 110 L C 0.634 177.487 176.870 -0.028 0.000 1.068 110 L CA 0.261 55.101 54.840 0.000 0.000 0.811 110 L CB -0.076 41.995 42.059 0.021 0.000 0.989 110 L HN 0.826 nan 8.230 nan 0.000 0.467 111 R N -1.403 119.074 120.500 -0.039 0.000 2.753 111 R HA 0.521 4.857 4.340 -0.007 0.000 0.272 111 R C -1.052 175.138 176.300 -0.183 0.000 1.034 111 R CA -0.551 55.459 56.100 -0.149 0.000 0.869 111 R CB 0.516 30.666 30.300 -0.249 0.000 1.264 111 R HN -0.113 nan 8.270 nan 0.000 0.481 112 G N 0.667 109.320 108.800 -0.245 0.000 2.489 112 G HA2 0.704 4.660 3.960 -0.007 0.000 0.327 112 G HA3 0.704 4.660 3.960 -0.007 0.000 0.327 112 G C -1.673 173.046 174.900 -0.301 0.000 1.189 112 G CA -0.796 44.236 45.100 -0.112 0.000 0.962 112 G HN 0.395 nan 8.290 nan 0.000 0.486 113 Y N -0.483 119.930 120.300 0.187 0.000 2.504 113 Y HA 0.564 5.110 4.550 -0.006 0.000 0.344 113 Y C -0.319 175.790 175.900 0.348 0.000 1.023 113 Y CA -0.959 57.268 58.100 0.212 0.000 1.020 113 Y CB 2.819 41.381 38.460 0.170 0.000 1.282 113 Y HN 0.662 nan 8.280 nan 0.000 0.454 114 H N 3.392 122.691 119.070 0.383 0.000 3.128 114 H HA 0.322 4.874 4.556 -0.006 0.000 0.336 114 H C -1.956 173.628 175.328 0.426 0.000 1.026 114 H CA -0.619 55.673 56.048 0.406 0.000 1.376 114 H CB 1.859 31.810 29.762 0.316 0.000 1.882 114 H HN 0.913 nan 8.280 nan 0.000 0.479 115 Q N 3.777 123.707 119.800 0.216 0.000 2.352 115 Q HA 0.430 4.766 4.340 -0.007 0.000 0.270 115 Q C -1.926 174.218 176.000 0.240 0.000 1.006 115 Q CA -0.946 55.050 55.803 0.322 0.000 0.880 115 Q CB 2.458 31.386 28.738 0.316 0.000 1.392 115 Q HN 0.472 nan 8.270 nan 0.000 0.401 116 D N 0.597 121.193 120.400 0.327 0.000 2.433 116 D HA 0.791 5.427 4.640 -0.007 0.000 0.236 116 D C -1.340 175.156 176.300 0.327 0.000 1.026 116 D CA -0.407 53.779 54.000 0.309 0.000 0.884 116 D CB 2.122 43.137 40.800 0.358 0.000 1.384 116 D HN 0.747 nan 8.370 nan 0.000 0.477 117 A N 1.320 124.303 122.820 0.272 0.000 2.435 117 A HA 0.609 4.925 4.320 -0.007 0.000 0.304 117 A C -1.940 175.796 177.584 0.253 0.000 1.064 117 A CA -0.618 51.581 52.037 0.269 0.000 0.727 117 A CB 1.031 20.150 19.000 0.198 0.000 1.284 117 A HN 0.537 nan 8.150 nan 0.000 0.415 118 Y N 1.258 121.611 120.300 0.088 0.000 2.376 118 Y HA 0.441 4.989 4.550 -0.003 0.000 0.340 118 Y C -0.177 175.726 175.900 0.006 0.000 0.965 118 Y CA -0.875 57.224 58.100 -0.002 0.000 1.078 118 Y CB 1.219 39.626 38.460 -0.089 0.000 1.193 118 Y HN 0.884 nan 8.280 nan 0.000 0.452 119 D N 4.449 124.571 120.400 -0.463 0.000 2.701 119 D HA -0.191 4.444 4.640 -0.007 0.000 0.235 119 D C 1.181 177.390 176.300 -0.151 0.000 1.155 119 D CA 1.961 55.737 54.000 -0.374 0.000 0.649 119 D CB -1.148 39.333 40.800 -0.532 0.000 1.050 119 D HN 1.246 nan 8.370 nan 0.000 0.425 120 G N -0.829 107.938 108.800 -0.055 0.000 2.162 120 G HA2 -0.358 3.598 3.960 -0.007 0.000 0.260 120 G HA3 -0.358 3.598 3.960 -0.007 0.000 0.260 120 G C 0.218 175.136 174.900 0.031 0.000 0.976 120 G CA 0.769 45.867 45.100 -0.004 0.000 0.655 120 G HN 0.507 nan 8.290 nan 0.000 0.533 121 K N 0.802 121.235 120.400 0.054 0.000 2.259 121 K HA 0.380 4.695 4.320 -0.007 0.000 0.252 121 K C -0.604 176.098 176.600 0.171 0.000 0.936 121 K CA -1.051 55.292 56.287 0.094 0.000 0.810 121 K CB 1.578 34.124 32.500 0.077 0.000 1.143 121 K HN 0.104 nan 8.250 nan 0.000 0.427 122 D N 1.546 122.045 120.400 0.165 0.000 2.571 122 D HA -0.121 4.515 4.640 -0.007 0.000 0.231 122 D C -0.070 176.394 176.300 0.273 0.000 1.133 122 D CA 1.095 55.218 54.000 0.206 0.000 0.862 122 D CB 0.542 41.438 40.800 0.160 0.000 1.179 122 D HN 0.541 nan 8.370 nan 0.000 0.474 123 Y N 3.010 123.412 120.300 0.169 0.000 2.808 123 Y HA 0.360 4.905 4.550 -0.008 0.000 0.244 123 Y C 0.121 176.099 175.900 0.129 0.000 1.033 123 Y CA 0.045 58.246 58.100 0.168 0.000 1.415 123 Y CB 0.698 39.270 38.460 0.187 0.000 1.420 123 Y HN 0.393 nan 8.280 nan 0.000 0.484 124 I N 0.992 121.686 120.570 0.206 0.000 2.722 124 I HA 0.669 4.835 4.170 -0.007 0.000 0.295 124 I C -1.800 174.557 176.117 0.400 0.000 1.161 124 I CA -1.022 60.367 61.300 0.147 0.000 1.032 124 I CB 2.010 39.957 38.000 -0.088 0.000 1.244 124 I HN 0.220 nan 8.210 nan 0.000 0.421 125 A N 6.571 129.667 122.820 0.460 0.000 2.422 125 A HA 0.641 4.957 4.320 -0.007 0.000 0.302 125 A C -1.538 176.383 177.584 0.562 0.000 1.041 125 A CA -0.540 51.799 52.037 0.503 0.000 0.708 125 A CB 1.620 20.814 19.000 0.324 0.000 1.257 125 A HN 0.644 nan 8.150 nan 0.000 0.414 126 L N 2.263 123.762 121.223 0.461 0.000 2.410 126 L HA 0.220 4.556 4.340 -0.007 0.000 0.273 126 L C 0.358 177.202 176.870 -0.043 0.000 1.152 126 L CA 0.455 55.239 54.840 -0.093 0.000 0.855 126 L CB -0.193 41.747 42.059 -0.199 0.000 1.129 126 L HN 0.801 nan 8.230 nan 0.000 0.463 127 N N 2.910 121.522 118.700 -0.146 0.000 2.354 127 N HA 0.006 4.742 4.740 -0.007 0.000 0.246 127 N C 0.678 176.121 175.510 -0.112 0.000 1.285 127 N CA -0.029 52.974 53.050 -0.077 0.000 0.925 127 N CB 0.429 38.873 38.487 -0.071 0.000 1.174 127 N HN 0.758 nan 8.380 nan 0.000 0.478 128 E N 0.415 120.561 120.200 -0.089 0.000 2.209 128 E HA -0.248 4.097 4.350 -0.007 0.000 0.196 128 E C 0.622 177.151 176.600 -0.120 0.000 0.993 128 E CA 1.374 57.702 56.400 -0.121 0.000 0.819 128 E CB 0.037 29.680 29.700 -0.095 0.000 0.745 128 E HN 0.630 nan 8.360 nan 0.000 0.477 129 D N 0.182 120.517 120.400 -0.108 0.000 2.350 129 D HA -0.190 4.446 4.640 -0.007 0.000 0.216 129 D C 1.015 177.238 176.300 -0.129 0.000 0.968 129 D CA 0.463 54.402 54.000 -0.103 0.000 0.894 129 D CB -0.313 40.434 40.800 -0.088 0.000 0.909 129 D HN 0.351 nan 8.370 nan 0.000 0.520 130 L N -0.337 120.782 121.223 -0.172 0.000 3.865 130 L HA -0.259 4.077 4.340 -0.007 0.000 0.408 130 L C 0.606 177.333 176.870 -0.237 0.000 1.209 130 L CA 0.684 55.404 54.840 -0.200 0.000 0.940 130 L CB -2.387 39.594 42.059 -0.130 0.000 1.971 130 L HN 0.441 nan 8.230 nan 0.000 0.899 131 S N -3.777 111.755 115.700 -0.280 0.000 2.560 131 S HA 0.208 4.674 4.470 -0.007 0.000 0.281 131 S C 0.324 174.755 174.600 -0.282 0.000 1.075 131 S CA 0.323 58.386 58.200 -0.228 0.000 1.295 131 S CB 0.979 64.105 63.200 -0.124 0.000 1.156 131 S HN 0.504 nan 8.310 nan 0.000 0.627 132 S N -0.375 115.107 115.700 -0.363 0.000 2.667 132 S HA 0.837 5.303 4.470 -0.007 0.000 0.292 132 S C -1.804 172.549 174.600 -0.411 0.000 1.126 132 S CA -0.894 57.135 58.200 -0.284 0.000 0.881 132 S CB 0.866 64.018 63.200 -0.080 0.000 1.132 132 S HN 0.463 nan 8.310 nan 0.000 0.492 133 W N 0.197 121.538 121.300 0.068 0.000 2.761 133 W HA 0.582 5.238 4.660 -0.008 0.000 0.340 133 W C -0.615 175.936 176.519 0.054 0.000 1.072 133 W CA -0.595 56.803 57.345 0.088 0.000 1.215 133 W CB 2.247 31.771 29.460 0.106 0.000 1.420 133 W HN 0.586 nan 8.180 nan 0.000 0.519 134 T N 2.649 117.394 114.554 0.318 0.000 2.788 134 T HA 0.604 4.950 4.350 -0.007 0.000 0.296 134 T C -0.214 174.576 174.700 0.151 0.000 1.009 134 T CA -0.431 61.781 62.100 0.187 0.000 0.949 134 T CB 0.603 69.556 68.868 0.140 0.000 0.946 134 T HN 0.477 nan 8.240 nan 0.000 0.453 135 A N 2.252 125.105 122.820 0.055 0.000 2.290 135 A HA 0.749 5.064 4.320 -0.007 0.000 0.310 135 A C 1.350 178.893 177.584 -0.067 0.000 1.202 135 A CA -0.611 51.379 52.037 -0.079 0.000 0.837 135 A CB 0.520 19.422 19.000 -0.164 0.000 1.139 135 A HN 0.930 nan 8.150 nan 0.000 0.509 136 A N 2.137 124.904 122.820 -0.089 0.000 2.014 136 A HA 0.302 4.618 4.320 -0.007 0.000 0.218 136 A C 0.642 178.222 177.584 -0.007 0.000 1.163 136 A CA 1.762 53.794 52.037 -0.009 0.000 0.652 136 A CB -0.378 18.651 19.000 0.049 0.000 0.808 136 A HN 0.978 nan 8.150 nan 0.000 0.449 137 D N -5.081 115.283 120.400 -0.061 0.000 2.692 137 D HA 0.227 4.863 4.640 -0.007 0.000 0.303 137 D C 0.566 176.800 176.300 -0.110 0.000 1.278 137 D CA 0.247 54.231 54.000 -0.027 0.000 0.852 137 D CB -0.164 40.689 40.800 0.088 0.000 1.375 137 D HN -0.032 nan 8.370 nan 0.000 0.453 138 T N -3.112 111.384 114.554 -0.097 0.000 2.962 138 T HA 0.037 4.383 4.350 -0.007 0.000 0.270 138 T C 1.807 176.342 174.700 -0.275 0.000 1.088 138 T CA 1.313 63.317 62.100 -0.161 0.000 1.127 138 T CB -0.562 68.231 68.868 -0.125 0.000 0.883 138 T HN 0.576 nan 8.240 nan 0.000 0.493 139 A N 2.037 124.670 122.820 -0.311 0.000 1.855 139 A HA 0.413 4.728 4.320 -0.007 0.000 0.215 139 A C 2.857 180.177 177.584 -0.440 0.000 1.191 139 A CA 1.620 53.369 52.037 -0.479 0.000 0.613 139 A CB -1.461 17.140 19.000 -0.665 0.000 0.829 139 A HN 0.722 nan 8.150 nan 0.000 0.442 140 A N -0.697 121.816 122.820 -0.511 0.000 1.978 140 A HA -0.229 4.087 4.320 -0.007 0.000 0.220 140 A C 2.056 179.316 177.584 -0.541 0.000 1.170 140 A CA 1.712 53.212 52.037 -0.895 0.000 0.636 140 A CB -0.596 17.743 19.000 -1.102 0.000 0.810 140 A HN 0.677 nan 8.150 nan 0.000 0.448 141 Q N -0.668 118.901 119.800 -0.386 0.000 2.170 141 Q HA -0.136 4.200 4.340 -0.007 0.000 0.203 141 Q C 1.839 177.646 176.000 -0.321 0.000 0.976 141 Q CA 1.143 56.769 55.803 -0.293 0.000 0.858 141 Q CB -0.243 28.369 28.738 -0.211 0.000 0.907 141 Q HN 0.632 nan 8.270 nan 0.000 0.433 142 I N 0.255 120.579 120.570 -0.410 0.000 2.202 142 I HA -0.207 3.958 4.170 -0.007 0.000 0.242 142 I C 2.112 178.014 176.117 -0.358 0.000 1.091 142 I CA 1.458 62.502 61.300 -0.426 0.000 1.368 142 I CB -1.487 36.076 38.000 -0.729 0.000 1.058 142 I HN 0.185 nan 8.210 nan 0.000 0.410 143 T N 0.533 114.853 114.554 -0.390 0.000 2.708 143 T HA -0.261 4.085 4.350 -0.007 0.000 0.266 143 T C 1.873 176.129 174.700 -0.739 0.000 1.037 143 T CA 1.636 63.395 62.100 -0.568 0.000 1.146 143 T CB -0.283 68.199 68.868 -0.643 0.000 0.865 143 T HN 0.378 nan 8.240 nan 0.000 0.435 144 Q N 0.782 120.224 119.800 -0.597 0.000 2.077 144 Q HA -0.187 4.149 4.340 -0.007 0.000 0.206 144 Q C 2.472 178.314 176.000 -0.264 0.000 0.989 144 Q CA 1.513 57.024 55.803 -0.487 0.000 0.853 144 Q CB -0.057 28.508 28.738 -0.288 0.000 0.907 144 Q HN 0.452 nan 8.270 nan 0.000 0.418 145 R N 0.034 120.414 120.500 -0.200 0.000 2.091 145 R HA -0.125 4.211 4.340 -0.007 0.000 0.238 145 R C 2.449 178.715 176.300 -0.056 0.000 1.136 145 R CA 1.764 57.803 56.100 -0.102 0.000 0.959 145 R CB -0.105 30.130 30.300 -0.110 0.000 0.856 145 R HN 0.203 nan 8.270 nan 0.000 0.437 146 K N -0.690 119.658 120.400 -0.086 0.000 2.057 146 K HA -0.163 4.153 4.320 -0.007 0.000 0.207 146 K C 1.840 178.544 176.600 0.173 0.000 1.049 146 K CA 1.205 57.505 56.287 0.023 0.000 0.931 146 K CB -0.072 32.436 32.500 0.013 0.000 0.714 146 K HN 0.235 nan 8.250 nan 0.000 0.440 147 W N 1.786 122.978 121.300 -0.181 0.000 2.436 147 W HA -0.025 4.631 4.660 -0.007 0.000 0.284 147 W C 1.809 178.308 176.519 -0.033 0.000 1.225 147 W CA 0.401 57.629 57.345 -0.196 0.000 1.271 147 W CB -0.603 28.529 29.460 -0.547 0.000 1.114 147 W HN 0.196 nan 8.180 nan 0.000 0.559 148 E N -0.071 120.247 120.200 0.196 0.000 2.077 148 E HA -0.143 4.202 4.350 -0.007 0.000 0.193 148 E C 2.330 179.011 176.600 0.134 0.000 0.989 148 E CA 1.480 58.005 56.400 0.207 0.000 0.800 148 E CB -0.374 29.422 29.700 0.160 0.000 0.746 148 E HN 0.108 nan 8.360 nan 0.000 0.452 149 A N 1.159 124.036 122.820 0.095 0.000 1.933 149 A HA -0.057 4.258 4.320 -0.007 0.000 0.218 149 A C 2.218 179.840 177.584 0.062 0.000 1.175 149 A CA 1.598 53.674 52.037 0.064 0.000 0.628 149 A CB -0.338 18.689 19.000 0.045 0.000 0.814 149 A HN 0.267 nan 8.150 nan 0.000 0.444 150 A N -1.587 121.280 122.820 0.078 0.000 2.275 150 A HA 0.333 4.649 4.320 -0.007 0.000 0.212 150 A C 0.954 178.559 177.584 0.034 0.000 1.201 150 A CA 0.135 52.198 52.037 0.045 0.000 0.843 150 A CB -0.312 18.709 19.000 0.034 0.000 0.873 150 A HN 0.439 nan 8.150 nan 0.000 0.492 151 R N -1.198 119.346 120.500 0.073 0.000 3.251 151 R HA -0.159 4.176 4.340 -0.007 0.000 0.249 151 R C 0.636 176.966 176.300 0.050 0.000 0.949 151 R CA 0.476 56.621 56.100 0.076 0.000 0.645 151 R CB -2.288 28.035 30.300 0.039 0.000 1.065 151 R HN 0.340 nan 8.270 nan 0.000 0.452 152 V N -0.196 119.764 119.914 0.076 0.000 2.427 152 V HA -0.287 3.828 4.120 -0.007 0.000 0.248 152 V C 2.610 178.732 176.094 0.047 0.000 1.051 152 V CA 2.312 64.588 62.300 -0.040 0.000 1.048 152 V CB -0.389 31.247 31.823 -0.311 0.000 0.666 152 V HN 0.715 nan 8.190 nan 0.000 0.456 153 A N -0.030 122.921 122.820 0.219 0.000 1.908 153 A HA -0.269 4.047 4.320 -0.007 0.000 0.218 153 A C 2.100 179.636 177.584 -0.079 0.000 1.181 153 A CA 2.100 54.114 52.037 -0.039 0.000 0.627 153 A CB -0.525 18.359 19.000 -0.193 0.000 0.818 153 A HN 0.554 nan 8.150 nan 0.000 0.445 154 E N -0.000 120.182 120.200 -0.028 0.000 2.085 154 E HA -0.223 4.123 4.350 -0.007 0.000 0.194 154 E C 2.247 178.825 176.600 -0.038 0.000 0.994 154 E CA 1.782 58.163 56.400 -0.033 0.000 0.801 154 E CB -0.280 29.413 29.700 -0.012 0.000 0.743 154 E HN 0.780 nan 8.360 nan 0.000 0.453 155 Q N -0.168 119.602 119.800 -0.050 0.000 2.079 155 Q HA -0.088 4.248 4.340 -0.007 0.000 0.200 155 Q C 2.289 178.256 176.000 -0.054 0.000 0.974 155 Q CA 0.964 56.730 55.803 -0.061 0.000 0.840 155 Q CB -0.113 28.563 28.738 -0.104 0.000 0.898 155 Q HN 0.290 nan 8.270 nan 0.000 0.430 156 L N 0.250 121.416 121.223 -0.095 0.000 2.027 156 L HA -0.179 4.157 4.340 -0.007 0.000 0.206 156 L C 2.693 179.574 176.870 0.018 0.000 1.074 156 L CA 1.108 55.905 54.840 -0.071 0.000 0.745 156 L CB -0.403 41.548 42.059 -0.180 0.000 0.898 156 L HN 0.197 nan 8.230 nan 0.000 0.433 157 R N 0.335 120.815 120.500 -0.034 0.000 2.096 157 R HA -0.245 4.091 4.340 -0.007 0.000 0.240 157 R C 2.288 178.591 176.300 0.006 0.000 1.139 157 R CA 1.768 57.853 56.100 -0.025 0.000 0.952 157 R CB -0.307 29.962 30.300 -0.053 0.000 0.854 157 R HN 0.369 nan 8.270 nan 0.000 0.436 158 A N -0.021 122.809 122.820 0.016 0.000 1.908 158 A HA -0.235 4.080 4.320 -0.007 0.000 0.218 158 A C 2.036 179.657 177.584 0.062 0.000 1.181 158 A CA 1.513 53.567 52.037 0.028 0.000 0.627 158 A CB -0.897 18.119 19.000 0.026 0.000 0.818 158 A HN 0.666 nan 8.150 nan 0.000 0.445 159 Y N 0.416 120.707 120.300 -0.015 0.000 2.163 159 Y HA -0.100 4.446 4.550 -0.007 0.000 0.288 159 Y C 1.916 177.855 175.900 0.066 0.000 1.136 159 Y CA 1.829 59.938 58.100 0.015 0.000 1.147 159 Y CB -0.326 38.115 38.460 -0.031 0.000 0.987 159 Y HN 0.192 nan 8.280 nan 0.000 0.509 160 L N 0.110 121.325 121.223 -0.013 0.000 2.093 160 L HA -0.173 4.163 4.340 -0.007 0.000 0.208 160 L C 2.273 179.089 176.870 -0.090 0.000 1.085 160 L CA 1.701 56.507 54.840 -0.057 0.000 0.755 160 L CB -0.495 41.627 42.059 0.105 0.000 0.904 160 L HN 0.269 nan 8.230 nan 0.000 0.435 161 E N -0.351 119.815 120.200 -0.057 0.000 2.285 161 E HA -0.037 4.309 4.350 -0.007 0.000 0.194 161 E C 1.650 178.217 176.600 -0.055 0.000 0.997 161 E CA 0.639 57.011 56.400 -0.046 0.000 0.845 161 E CB 0.142 29.823 29.700 -0.031 0.000 0.782 161 E HN 0.552 nan 8.360 nan 0.000 0.491 162 G N 0.952 109.707 108.800 -0.074 0.000 2.754 162 G HA2 -0.058 3.897 3.960 -0.007 0.000 0.210 162 G HA3 -0.058 3.897 3.960 -0.007 0.000 0.210 162 G C 0.967 175.835 174.900 -0.053 0.000 2.092 162 G CA -0.169 44.903 45.100 -0.046 0.000 0.766 162 G HN -0.003 nan 8.290 nan 0.000 0.745 163 E N -0.540 119.648 120.200 -0.019 0.000 2.082 163 E HA -0.320 4.026 4.350 -0.007 0.000 0.215 163 E C 2.463 179.090 176.600 0.046 0.000 1.048 163 E CA 1.781 58.261 56.400 0.133 0.000 0.869 163 E CB -0.545 29.245 29.700 0.150 0.000 0.773 163 E HN 0.331 nan 8.360 nan 0.000 0.466 164 c N 0.584 118.955 118.600 -0.382 0.000 2.376 164 c HA -0.180 4.385 4.570 -0.007 0.000 0.275 164 c C 2.834 176.928 174.090 0.007 0.000 1.200 164 c CA 1.239 57.436 56.329 -0.220 0.000 1.756 164 c CB -0.927 41.364 42.510 -0.366 0.000 2.050 164 c HN 0.277 nan 8.230 nan 0.000 0.460 165 V N 0.854 120.747 119.914 -0.035 0.000 2.343 165 V HA -0.148 3.967 4.120 -0.007 0.000 0.247 165 V C 2.653 178.722 176.094 -0.041 0.000 1.051 165 V CA 2.214 64.504 62.300 -0.017 0.000 1.036 165 V CB -0.685 31.121 31.823 -0.028 0.000 0.654 165 V HN 0.538 nan 8.190 nan 0.000 0.451 166 E N -1.023 119.149 120.200 -0.046 0.000 2.072 166 E HA -0.198 4.148 4.350 -0.007 0.000 0.191 166 E C 1.980 178.421 176.600 -0.266 0.000 0.985 166 E CA 1.346 57.660 56.400 -0.143 0.000 0.801 166 E CB -0.318 29.295 29.700 -0.146 0.000 0.750 166 E HN 0.777 nan 8.360 nan 0.000 0.452 167 W N 0.822 121.992 121.300 -0.218 0.000 2.418 167 W HA -0.068 4.588 4.660 -0.007 0.000 0.292 167 W C 2.196 178.279 176.519 -0.727 0.000 1.213 167 W CA 0.252 57.325 57.345 -0.453 0.000 1.283 167 W CB -0.631 28.665 29.460 -0.274 0.000 1.119 167 W HN 0.100 nan 8.180 nan 0.000 0.542 168 L N 1.200 122.343 121.223 -0.134 0.000 2.012 168 L HA -0.174 4.162 4.340 -0.007 0.000 0.210 168 L C 2.297 179.060 176.870 -0.178 0.000 1.073 168 L CA 1.909 56.697 54.840 -0.087 0.000 0.748 168 L CB -0.887 41.196 42.059 0.039 0.000 0.891 168 L HN -0.061 nan 8.230 nan 0.000 0.431 169 R N -0.901 119.492 120.500 -0.180 0.000 2.091 169 R HA -0.192 4.144 4.340 -0.007 0.000 0.238 169 R C 2.486 178.648 176.300 -0.230 0.000 1.136 169 R CA 1.769 57.758 56.100 -0.186 0.000 0.959 169 R CB -0.479 29.726 30.300 -0.159 0.000 0.856 169 R HN 0.399 nan 8.270 nan 0.000 0.437 170 R N 0.086 120.398 120.500 -0.313 0.000 2.070 170 R HA -0.190 4.146 4.340 -0.007 0.000 0.233 170 R C 1.866 178.076 176.300 -0.150 0.000 1.137 170 R CA 1.738 57.663 56.100 -0.293 0.000 0.945 170 R CB -0.286 29.737 30.300 -0.461 0.000 0.845 170 R HN 0.212 nan 8.270 nan 0.000 0.430 171 Y N 1.049 121.265 120.300 -0.140 0.000 2.165 171 Y HA -0.174 4.372 4.550 -0.007 0.000 0.286 171 Y C 2.264 177.811 175.900 -0.590 0.000 1.155 171 Y CA 0.843 58.748 58.100 -0.324 0.000 1.164 171 Y CB -0.797 37.438 38.460 -0.374 0.000 0.978 171 Y HN 0.066 nan 8.280 nan 0.000 0.513 172 L N -0.394 120.635 121.223 -0.323 0.000 2.083 172 L HA -0.207 4.128 4.340 -0.007 0.000 0.209 172 L C 2.500 179.184 176.870 -0.312 0.000 1.083 172 L CA 1.758 56.353 54.840 -0.408 0.000 0.752 172 L CB -0.415 41.397 42.059 -0.412 0.000 0.899 172 L HN 0.138 nan 8.230 nan 0.000 0.433 173 E N 0.573 120.642 120.200 -0.218 0.000 2.028 173 E HA -0.181 4.164 4.350 -0.007 0.000 0.190 173 E C 1.934 178.460 176.600 -0.123 0.000 0.984 173 E CA 1.373 57.683 56.400 -0.149 0.000 0.800 173 E CB -0.076 29.553 29.700 -0.118 0.000 0.758 173 E HN 0.283 nan 8.360 nan 0.000 0.448 174 N N -0.044 118.601 118.700 -0.092 0.000 2.149 174 N HA -0.088 4.648 4.740 -0.007 0.000 0.188 174 N C 1.243 176.733 175.510 -0.032 0.000 1.019 174 N CA 1.496 54.545 53.050 -0.002 0.000 0.857 174 N CB -0.489 38.077 38.487 0.131 0.000 0.997 174 N HN 0.288 nan 8.380 nan 0.000 0.426 175 G N 0.801 109.410 108.800 -0.319 0.000 3.609 175 G HA2 0.020 3.975 3.960 -0.007 0.000 0.280 175 G HA3 0.020 3.975 3.960 -0.007 0.000 0.280 175 G C 1.112 175.811 174.900 -0.336 0.000 1.155 175 G CA -0.308 44.488 45.100 -0.508 0.000 0.876 175 G HN 0.382 nan 8.290 nan 0.000 0.535 176 K N 0.305 120.587 120.400 -0.197 0.000 2.280 176 K HA -0.094 4.221 4.320 -0.007 0.000 0.202 176 K C 1.675 178.235 176.600 -0.066 0.000 1.047 176 K CA 1.308 57.515 56.287 -0.133 0.000 0.942 176 K CB -0.026 32.418 32.500 -0.094 0.000 0.739 176 K HN 0.400 nan 8.250 nan 0.000 0.457 177 E N 1.393 121.570 120.200 -0.039 0.000 2.110 177 E HA -0.188 4.157 4.350 -0.007 0.000 0.193 177 E C 1.369 177.968 176.600 -0.001 0.000 0.988 177 E CA 2.042 58.441 56.400 -0.002 0.000 0.804 177 E CB 0.108 29.822 29.700 0.023 0.000 0.745 177 E HN 0.627 nan 8.360 nan 0.000 0.458 178 T N -2.002 112.539 114.554 -0.021 0.000 3.085 178 T HA 0.132 4.477 4.350 -0.007 0.000 0.241 178 T C 2.031 176.708 174.700 -0.038 0.000 0.988 178 T CA -0.070 62.012 62.100 -0.031 0.000 1.117 178 T CB -0.495 68.378 68.868 0.009 0.000 0.978 178 T HN 0.076 nan 8.240 nan 0.000 0.454 179 L N 0.920 122.092 121.223 -0.085 0.000 2.201 179 L HA 0.062 4.398 4.340 -0.007 0.000 0.212 179 L C 2.242 179.171 176.870 0.098 0.000 1.105 179 L CA 1.222 56.044 54.840 -0.031 0.000 0.775 179 L CB -0.551 41.331 42.059 -0.295 0.000 0.913 179 L HN 0.361 nan 8.230 nan 0.000 0.440 180 Q N -0.277 119.546 119.800 0.038 0.000 2.189 180 Q HA 0.166 4.501 4.340 -0.007 0.000 0.221 180 Q C 0.144 176.219 176.000 0.125 0.000 0.848 180 Q CA -0.106 55.761 55.803 0.108 0.000 1.007 180 Q CB 0.686 29.439 28.738 0.026 0.000 1.116 180 Q HN 0.246 nan 8.270 nan 0.000 0.481 181 R N 0.850 121.438 120.500 0.147 0.000 2.437 181 R HA 0.604 4.940 4.340 -0.007 0.000 0.310 181 R C -1.371 175.092 176.300 0.271 0.000 0.955 181 R CA -0.251 55.943 56.100 0.156 0.000 0.851 181 R CB 1.258 31.618 30.300 0.099 0.000 1.161 181 R HN 0.073 nan 8.270 nan 0.000 0.446 182 A N 3.956 126.930 122.820 0.258 0.000 2.290 182 A HA 0.326 4.641 4.320 -0.007 0.000 0.310 182 A C -1.015 176.761 177.584 0.320 0.000 1.202 182 A CA -0.700 51.545 52.037 0.345 0.000 0.837 182 A CB 0.782 19.933 19.000 0.253 0.000 1.139 182 A HN 0.727 nan 8.150 nan 0.000 0.509 183 D N 4.484 125.120 120.400 0.393 0.000 2.329 183 D HA 0.397 5.033 4.640 -0.007 0.000 0.232 183 D C -2.451 173.987 176.300 0.229 0.000 1.088 183 D CA -1.010 53.155 54.000 0.275 0.000 0.835 183 D CB 1.675 42.627 40.800 0.253 0.000 1.078 183 D HN 0.315 nan 8.370 nan 0.000 0.495 184 P HA 0.215 nan 4.420 nan 0.000 0.274 184 P C -2.632 174.673 177.300 0.007 0.000 1.237 184 P CA -1.458 61.672 63.100 0.049 0.000 0.793 184 P CB 0.188 31.945 31.700 0.095 0.000 0.977 185 P HA 0.152 nan 4.420 nan 0.000 0.271 185 P C -0.557 176.804 177.300 0.102 0.000 1.216 185 P CA 0.065 63.200 63.100 0.059 0.000 0.776 185 P CB 0.534 32.160 31.700 -0.124 0.000 0.881 186 K N 1.676 122.175 120.400 0.166 0.000 2.276 186 K HA 0.385 4.700 4.320 -0.007 0.000 0.285 186 K C 0.535 177.266 176.600 0.218 0.000 1.062 186 K CA -0.289 56.089 56.287 0.153 0.000 0.918 186 K CB 0.418 32.998 32.500 0.133 0.000 1.055 186 K HN 0.484 nan 8.250 nan 0.000 0.477 187 T N 0.414 115.085 114.554 0.195 0.000 2.863 187 T HA 0.499 4.845 4.350 -0.007 0.000 0.285 187 T C -0.627 174.260 174.700 0.311 0.000 1.009 187 T CA -0.940 61.299 62.100 0.231 0.000 0.989 187 T CB 1.341 70.276 68.868 0.111 0.000 1.004 187 T HN 0.805 nan 8.240 nan 0.000 0.455 188 H N -0.570 118.620 119.070 0.200 0.000 3.003 188 H HA 0.617 5.168 4.556 -0.007 0.000 0.327 188 H C -2.155 173.378 175.328 0.342 0.000 1.353 188 H CA -0.977 55.193 56.048 0.203 0.000 1.142 188 H CB 0.989 30.832 29.762 0.135 0.000 1.864 188 H HN 0.569 nan 8.280 nan 0.000 0.529 189 V N 2.038 122.145 119.914 0.322 0.000 2.495 189 V HA 0.460 4.576 4.120 -0.007 0.000 0.298 189 V C 0.422 176.820 176.094 0.507 0.000 1.031 189 V CA -0.174 62.362 62.300 0.393 0.000 0.871 189 V CB 1.481 33.594 31.823 0.484 0.000 0.988 189 V HN 1.040 nan 8.190 nan 0.000 0.432 190 T N 0.437 115.214 114.554 0.371 0.000 2.940 190 T HA 0.568 4.914 4.350 -0.007 0.000 0.288 190 T C -0.778 173.692 174.700 -0.383 0.000 1.033 190 T CA -0.650 61.535 62.100 0.142 0.000 1.033 190 T CB 1.955 70.958 68.868 0.226 0.000 1.079 190 T HN 0.737 nan 8.240 nan 0.000 0.496 191 H N 0.968 119.424 119.070 -1.023 0.000 2.609 191 H HA 0.310 4.862 4.556 -0.006 0.000 0.344 191 H C -1.219 173.502 175.328 -1.013 0.000 1.040 191 H CA -0.578 54.748 56.048 -1.204 0.000 1.216 191 H CB 1.128 29.675 29.762 -2.025 0.000 1.529 191 H HN 0.775 nan 8.280 nan 0.000 0.519 192 H N 5.536 124.230 119.070 -0.626 0.000 2.953 192 H HA 0.223 4.776 4.556 -0.005 0.000 0.290 192 H C -2.643 172.433 175.328 -0.420 0.000 1.113 192 H CA -1.800 54.023 56.048 -0.375 0.000 1.454 192 H CB 1.452 31.050 29.762 -0.273 0.000 1.525 192 H HN 0.430 nan 8.280 nan 0.000 0.505 193 P HA 0.049 nan 4.420 nan 0.000 0.265 193 P C 0.699 177.920 177.300 -0.131 0.000 1.193 193 P CA 0.294 63.288 63.100 -0.178 0.000 0.765 193 P CB 1.160 32.824 31.700 -0.060 0.000 0.823 194 I N 0.531 121.016 120.570 -0.143 0.000 2.947 194 I HA 0.031 4.197 4.170 -0.007 0.000 0.263 194 I C 1.106 177.160 176.117 -0.104 0.000 1.130 194 I CA 0.752 61.984 61.300 -0.112 0.000 1.448 194 I CB 0.120 38.052 38.000 -0.113 0.000 1.222 194 I HN 0.413 nan 8.210 nan 0.000 0.453 195 S N -1.328 114.292 115.700 -0.134 0.000 2.752 195 S HA 0.276 4.742 4.470 -0.007 0.000 0.284 195 S C -0.184 174.254 174.600 -0.270 0.000 1.189 195 S CA -0.662 57.416 58.200 -0.202 0.000 0.835 195 S CB 1.186 64.253 63.200 -0.222 0.000 1.192 195 S HN -0.047 nan 8.310 nan 0.000 0.506 196 D N 0.495 120.620 120.400 -0.458 0.000 2.265 196 D HA -0.032 4.604 4.640 -0.007 0.000 0.208 196 D C 1.308 177.436 176.300 -0.287 0.000 0.977 196 D CA 1.478 55.245 54.000 -0.388 0.000 0.871 196 D CB -0.224 40.329 40.800 -0.411 0.000 0.925 196 D HN 0.608 nan 8.370 nan 0.000 0.485 197 H N -0.433 118.626 119.070 -0.020 0.000 2.604 197 H HA 0.236 4.787 4.556 -0.008 0.000 0.273 197 H C 0.718 176.025 175.328 -0.035 0.000 0.971 197 H CA 0.373 56.409 56.048 -0.020 0.000 1.249 197 H CB 0.729 30.479 29.762 -0.020 0.000 1.449 197 H HN 0.335 nan 8.280 nan 0.000 0.512 198 E N 0.334 120.536 120.200 0.002 0.000 2.433 198 E HA 0.739 5.084 4.350 -0.007 0.000 0.278 198 E C -1.435 175.075 176.600 -0.150 0.000 0.976 198 E CA -1.374 54.989 56.400 -0.062 0.000 0.793 198 E CB 2.609 32.276 29.700 -0.054 0.000 1.311 198 E HN 0.057 nan 8.360 nan 0.000 0.460 199 A N 0.764 123.437 122.820 -0.246 0.000 2.556 199 A HA 0.636 4.952 4.320 -0.007 0.000 0.294 199 A C -0.825 176.481 177.584 -0.462 0.000 1.091 199 A CA -0.743 51.043 52.037 -0.418 0.000 0.704 199 A CB 2.006 20.561 19.000 -0.742 0.000 1.300 199 A HN 0.471 nan 8.150 nan 0.000 0.406 200 T N 1.994 116.282 114.554 -0.443 0.000 2.817 200 T HA 0.497 4.843 4.350 -0.007 0.000 0.293 200 T C -0.225 174.187 174.700 -0.480 0.000 0.964 200 T CA 0.120 61.989 62.100 -0.385 0.000 1.085 200 T CB 0.053 68.782 68.868 -0.231 0.000 0.921 200 T HN 0.393 nan 8.240 nan 0.000 0.502 201 L N 3.881 124.793 121.223 -0.519 0.000 2.272 201 L HA 0.553 4.889 4.340 -0.007 0.000 0.289 201 L C 0.431 177.196 176.870 -0.175 0.000 1.032 201 L CA -0.682 53.903 54.840 -0.425 0.000 0.810 201 L CB 1.253 42.910 42.059 -0.670 0.000 1.205 201 L HN 0.445 nan 8.230 nan 0.000 0.422 202 R N 2.953 123.484 120.500 0.052 0.000 2.393 202 R HA 0.402 4.738 4.340 -0.007 0.000 0.315 202 R C -1.264 175.145 176.300 0.181 0.000 0.952 202 R CA -0.432 55.694 56.100 0.043 0.000 0.842 202 R CB 1.605 31.730 30.300 -0.292 0.000 1.163 202 R HN 0.680 nan 8.270 nan 0.000 0.450 203 c N 6.708 125.461 118.600 0.255 0.000 2.255 203 c HA 0.544 5.110 4.570 -0.007 0.000 0.326 203 c C -0.946 173.137 174.090 -0.012 0.000 1.258 203 c CA -0.644 55.742 56.329 0.094 0.000 1.676 203 c CB -0.641 41.743 42.510 -0.210 0.000 2.314 203 c HN 0.883 nan 8.230 nan 0.000 0.509 204 W N 4.286 125.556 121.300 -0.051 0.000 2.496 204 W HA 0.617 5.273 4.660 -0.006 0.000 0.327 204 W C 0.014 176.587 176.519 0.090 0.000 1.086 204 W CA -0.412 56.951 57.345 0.030 0.000 1.222 204 W CB 1.357 30.707 29.460 -0.184 0.000 1.304 204 W HN 0.893 nan 8.180 nan 0.000 0.547 205 A N 4.306 127.385 122.820 0.433 0.000 2.335 205 A HA 0.873 5.188 4.320 -0.007 0.000 0.304 205 A C -1.437 176.501 177.584 0.590 0.000 1.118 205 A CA -0.596 51.666 52.037 0.374 0.000 0.757 205 A CB 0.551 19.630 19.000 0.131 0.000 1.188 205 A HN 0.682 nan 8.150 nan 0.000 0.460 206 L N 1.303 122.825 121.223 0.498 0.000 2.388 206 L HA 0.741 5.077 4.340 -0.007 0.000 0.264 206 L C 1.111 178.159 176.870 0.296 0.000 0.998 206 L CA -0.247 54.826 54.840 0.389 0.000 0.817 206 L CB 2.189 44.426 42.059 0.297 0.000 1.338 206 L HN 1.274 nan 8.230 nan 0.000 0.414 207 G N 1.606 110.482 108.800 0.128 0.000 2.176 207 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.252 207 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.252 207 G C -0.287 174.691 174.900 0.130 0.000 1.024 207 G CA 0.522 45.668 45.100 0.076 0.000 0.755 207 G HN 0.563 nan 8.290 nan 0.000 0.507 208 F N -1.212 118.805 119.950 0.112 0.000 2.399 208 F HA 0.858 5.380 4.527 -0.008 0.000 0.328 208 F C -0.229 175.774 175.800 0.338 0.000 1.084 208 F CA -2.539 55.498 58.000 0.063 0.000 1.053 208 F CB 1.213 40.048 39.000 -0.274 0.000 1.209 208 F HN 0.172 nan 8.300 nan 0.000 0.502 209 Y N 3.484 124.053 120.300 0.449 0.000 2.442 209 Y HA 0.483 5.029 4.550 -0.007 0.000 0.330 209 Y C -2.879 173.342 175.900 0.535 0.000 1.100 209 Y CA -2.392 56.004 58.100 0.494 0.000 1.034 209 Y CB 2.338 40.991 38.460 0.323 0.000 1.285 209 Y HN 0.528 nan 8.280 nan 0.000 0.440 210 P HA 0.201 nan 4.420 nan 0.000 0.286 210 P C -0.139 177.134 177.300 -0.044 0.000 1.293 210 P CA 0.403 63.078 63.100 -0.708 0.000 0.770 210 P CB 0.937 32.267 31.700 -0.617 0.000 1.206 211 A N -1.075 121.492 122.820 -0.422 0.000 2.014 211 A HA -0.085 4.231 4.320 -0.007 0.000 0.218 211 A C 1.135 178.708 177.584 -0.017 0.000 1.163 211 A CA 0.942 52.659 52.037 -0.532 0.000 0.652 211 A CB -1.141 17.061 19.000 -1.331 0.000 0.808 211 A HN 0.594 nan 8.150 nan 0.000 0.449 212 E N 0.024 120.158 120.200 -0.110 0.000 2.480 212 E HA 0.350 4.696 4.350 -0.007 0.000 0.258 212 E C -0.512 176.055 176.600 -0.054 0.000 0.984 212 E CA 0.536 56.877 56.400 -0.099 0.000 0.930 212 E CB -0.035 29.571 29.700 -0.157 0.000 0.936 212 E HN 0.416 nan 8.360 nan 0.000 0.466 213 I N 2.864 123.391 120.570 -0.072 0.000 2.882 213 I HA 0.300 4.466 4.170 -0.007 0.000 0.298 213 I C -1.421 174.632 176.117 -0.107 0.000 1.462 213 I CA -0.381 60.846 61.300 -0.122 0.000 1.000 213 I CB 2.241 40.023 38.000 -0.364 0.000 1.340 213 I HN 0.478 nan 8.210 nan 0.000 0.462 214 T N 6.530 121.022 114.554 -0.103 0.000 2.840 214 T HA 0.571 4.917 4.350 -0.007 0.000 0.287 214 T C -0.880 173.772 174.700 -0.079 0.000 0.991 214 T CA -0.384 61.671 62.100 -0.075 0.000 0.964 214 T CB 1.216 70.050 68.868 -0.056 0.000 0.954 214 T HN 0.282 nan 8.240 nan 0.000 0.438 215 L N 4.102 125.283 121.223 -0.070 0.000 2.343 215 L HA 0.658 4.993 4.340 -0.007 0.000 0.278 215 L C 0.120 176.960 176.870 -0.050 0.000 0.996 215 L CA -0.626 54.166 54.840 -0.080 0.000 0.831 215 L CB 1.771 43.785 42.059 -0.074 0.000 1.232 215 L HN 0.791 nan 8.230 nan 0.000 0.413 216 T N -1.838 112.680 114.554 -0.060 0.000 2.906 216 T HA 0.549 4.895 4.350 -0.007 0.000 0.295 216 T C -1.217 173.479 174.700 -0.005 0.000 1.061 216 T CA -0.722 61.388 62.100 0.017 0.000 1.000 216 T CB 1.531 70.419 68.868 0.033 0.000 1.103 216 T HN 0.350 nan 8.240 nan 0.000 0.486 217 W N 0.963 122.353 121.300 0.149 0.000 2.520 217 W HA 0.585 5.240 4.660 -0.008 0.000 0.323 217 W C 0.179 176.807 176.519 0.181 0.000 1.062 217 W CA -0.582 56.886 57.345 0.205 0.000 1.215 217 W CB 1.867 31.450 29.460 0.205 0.000 1.340 217 W HN 0.638 nan 8.180 nan 0.000 0.516 218 Q N 2.562 122.672 119.800 0.516 0.000 2.345 218 Q HA 0.514 4.850 4.340 -0.007 0.000 0.268 218 Q C -0.676 175.420 176.000 0.160 0.000 1.054 218 Q CA -1.242 54.723 55.803 0.270 0.000 0.835 218 Q CB 2.855 31.699 28.738 0.177 0.000 1.339 218 Q HN 0.365 nan 8.270 nan 0.000 0.447 219 R N 1.847 122.305 120.500 -0.070 0.000 2.439 219 R HA 0.154 4.490 4.340 -0.007 0.000 0.310 219 R C -1.043 175.151 176.300 -0.176 0.000 0.955 219 R CA -0.210 55.666 56.100 -0.372 0.000 0.853 219 R CB 0.705 30.627 30.300 -0.630 0.000 1.171 219 R HN 0.659 nan 8.270 nan 0.000 0.449 220 D N 3.547 123.867 120.400 -0.133 0.000 2.751 220 D HA -0.197 4.439 4.640 -0.007 0.000 0.233 220 D C 0.753 177.041 176.300 -0.019 0.000 1.149 220 D CA 1.923 55.891 54.000 -0.053 0.000 0.682 220 D CB -1.086 39.679 40.800 -0.057 0.000 1.068 220 D HN 1.075 nan 8.370 nan 0.000 0.429 221 G N -1.137 107.667 108.800 0.006 0.000 2.162 221 G HA2 -0.331 3.625 3.960 -0.007 0.000 0.260 221 G HA3 -0.331 3.625 3.960 -0.007 0.000 0.260 221 G C -0.049 174.840 174.900 -0.018 0.000 0.976 221 G CA 0.410 45.515 45.100 0.009 0.000 0.655 221 G HN 0.400 nan 8.290 nan 0.000 0.533 222 E N 1.384 121.573 120.200 -0.018 0.000 2.175 222 E HA 0.344 4.690 4.350 -0.007 0.000 0.278 222 E C -0.421 176.182 176.600 0.005 0.000 0.969 222 E CA -0.684 55.706 56.400 -0.016 0.000 0.796 222 E CB 1.008 30.696 29.700 -0.019 0.000 1.104 222 E HN 0.253 nan 8.360 nan 0.000 0.395 223 D N 2.299 122.701 120.400 0.004 0.000 2.488 223 D HA -0.034 4.602 4.640 -0.007 0.000 0.238 223 D C 0.503 176.842 176.300 0.064 0.000 1.138 223 D CA 0.381 54.401 54.000 0.034 0.000 0.873 223 D CB 0.672 41.477 40.800 0.010 0.000 1.183 223 D HN 0.143 nan 8.370 nan 0.000 0.458 224 Q N 1.609 121.482 119.800 0.122 0.000 2.237 224 Q HA 0.062 4.398 4.340 -0.007 0.000 0.252 224 Q C 1.156 177.225 176.000 0.115 0.000 0.877 224 Q CA -0.076 55.806 55.803 0.131 0.000 1.011 224 Q CB 0.071 28.933 28.738 0.206 0.000 1.118 224 Q HN 0.447 nan 8.270 nan 0.000 0.458 225 T N 0.895 115.498 114.554 0.083 0.000 2.620 225 T HA -0.226 4.120 4.350 -0.007 0.000 0.267 225 T C 1.563 176.297 174.700 0.056 0.000 1.044 225 T CA 1.457 63.596 62.100 0.065 0.000 1.161 225 T CB 0.086 68.977 68.868 0.039 0.000 0.862 225 T HN 0.299 nan 8.240 nan 0.000 0.438 226 Q N 0.663 120.490 119.800 0.045 0.000 2.436 226 Q HA -0.003 4.333 4.340 -0.007 0.000 0.209 226 Q C 1.034 177.056 176.000 0.037 0.000 0.965 226 Q CA 0.852 56.675 55.803 0.034 0.000 0.910 226 Q CB -0.039 28.714 28.738 0.025 0.000 0.980 226 Q HN 0.585 nan 8.270 nan 0.000 0.491 227 D N -0.268 120.163 120.400 0.052 0.000 2.398 227 D HA 0.063 4.699 4.640 -0.007 0.000 0.210 227 D C -0.219 176.112 176.300 0.050 0.000 1.094 227 D CA 0.189 54.216 54.000 0.045 0.000 0.839 227 D CB 0.770 41.602 40.800 0.053 0.000 0.963 227 D HN -0.043 nan 8.370 nan 0.000 0.506 228 T N 1.025 115.630 114.554 0.084 0.000 2.767 228 T HA 0.167 4.513 4.350 -0.007 0.000 0.288 228 T C 0.058 174.817 174.700 0.098 0.000 0.963 228 T CA -0.425 61.750 62.100 0.124 0.000 1.019 228 T CB 2.107 71.100 68.868 0.208 0.000 0.923 228 T HN -0.064 nan 8.240 nan 0.000 0.468 229 E N 3.109 123.379 120.200 0.116 0.000 2.152 229 E HA 0.329 4.675 4.350 -0.007 0.000 0.285 229 E C -1.219 175.427 176.600 0.077 0.000 1.043 229 E CA -0.669 55.791 56.400 0.099 0.000 0.839 229 E CB 0.477 30.273 29.700 0.159 0.000 1.069 229 E HN 0.285 nan 8.360 nan 0.000 0.399 230 L N 6.909 128.103 121.223 -0.048 0.000 2.316 230 L HA 0.261 4.596 4.340 -0.007 0.000 0.280 230 L C -0.688 176.006 176.870 -0.294 0.000 1.006 230 L CA -0.829 53.933 54.840 -0.130 0.000 0.836 230 L CB 1.385 43.414 42.059 -0.050 0.000 1.221 230 L HN 0.383 nan 8.230 nan 0.000 0.418 231 V N 1.603 121.163 119.914 -0.590 0.000 2.881 231 V HA 0.420 4.536 4.120 -0.007 0.000 0.303 231 V C 0.455 176.346 176.094 -0.339 0.000 1.070 231 V CA -0.783 61.158 62.300 -0.598 0.000 1.074 231 V CB 1.005 32.209 31.823 -1.031 0.000 1.012 231 V HN 0.891 nan 8.190 nan 0.000 0.482 232 E N 1.715 121.776 120.200 -0.231 0.000 2.414 232 E HA 0.083 4.429 4.350 -0.007 0.000 0.263 232 E C -0.092 176.452 176.600 -0.094 0.000 1.000 232 E CA -0.242 56.079 56.400 -0.131 0.000 0.914 232 E CB 0.527 30.170 29.700 -0.095 0.000 0.948 232 E HN 0.901 nan 8.360 nan 0.000 0.444 233 T N 5.466 120.003 114.554 -0.029 0.000 2.871 233 T HA 0.042 4.388 4.350 -0.007 0.000 0.296 233 T C 0.085 174.839 174.700 0.090 0.000 0.998 233 T CA 0.260 62.399 62.100 0.065 0.000 1.162 233 T CB 0.024 68.935 68.868 0.071 0.000 0.947 233 T HN 0.428 nan 8.240 nan 0.000 0.536 234 R N 3.302 123.892 120.500 0.151 0.000 2.750 234 R HA 0.563 4.899 4.340 -0.007 0.000 0.281 234 R C -3.250 173.164 176.300 0.190 0.000 0.972 234 R CA -2.540 53.649 56.100 0.148 0.000 0.912 234 R CB 1.393 31.734 30.300 0.069 0.000 1.187 234 R HN 0.259 nan 8.270 nan 0.000 0.464 235 P HA 0.071 nan 4.420 nan 0.000 0.276 235 P C -0.011 177.199 177.300 -0.151 0.000 1.235 235 P CA -0.088 62.913 63.100 -0.166 0.000 0.772 235 P CB 1.600 33.236 31.700 -0.106 0.000 0.871 236 A N 3.344 126.019 122.820 -0.242 0.000 2.016 236 A HA 0.275 4.591 4.320 -0.007 0.000 0.217 236 A C 1.687 179.204 177.584 -0.112 0.000 1.162 236 A CA 1.406 53.364 52.037 -0.131 0.000 0.662 236 A CB -1.202 17.720 19.000 -0.130 0.000 0.812 236 A HN 0.686 nan 8.150 nan 0.000 0.450 237 G N -0.168 108.539 108.800 -0.155 0.000 2.179 237 G HA2 -0.233 3.723 3.960 -0.007 0.000 0.220 237 G HA3 -0.233 3.723 3.960 -0.007 0.000 0.220 237 G C 0.149 174.987 174.900 -0.103 0.000 0.990 237 G CA 0.736 45.771 45.100 -0.108 0.000 0.646 237 G HN 0.852 nan 8.290 nan 0.000 0.517 238 D N -0.450 119.875 120.400 -0.125 0.000 2.538 238 D HA 0.339 4.975 4.640 -0.007 0.000 0.231 238 D C 1.219 177.452 176.300 -0.113 0.000 1.229 238 D CA 0.357 54.299 54.000 -0.097 0.000 0.828 238 D CB -0.155 40.601 40.800 -0.073 0.000 1.035 238 D HN 1.110 nan 8.370 nan 0.000 0.495 239 R N -1.345 119.060 120.500 -0.157 0.000 3.205 239 R HA -0.221 4.115 4.340 -0.007 0.000 0.425 239 R C -0.432 175.728 176.300 -0.233 0.000 0.465 239 R CA 1.644 57.655 56.100 -0.148 0.000 1.455 239 R CB -2.829 27.401 30.300 -0.116 0.000 1.999 239 R HN 0.321 nan 8.270 nan 0.000 0.317 240 T N -1.515 112.866 114.554 -0.288 0.000 2.862 240 T HA 0.725 5.071 4.350 -0.007 0.000 0.276 240 T C 0.037 174.289 174.700 -0.747 0.000 0.974 240 T CA -0.435 61.491 62.100 -0.290 0.000 0.966 240 T CB 1.002 69.804 68.868 -0.110 0.000 1.072 240 T HN 0.196 nan 8.240 nan 0.000 0.538 241 F N -0.475 119.204 119.950 -0.452 0.000 2.631 241 F HA 0.620 5.141 4.527 -0.009 0.000 0.328 241 F C 0.330 175.621 175.800 -0.849 0.000 1.067 241 F CA -1.009 56.605 58.000 -0.644 0.000 0.969 241 F CB 2.389 40.941 39.000 -0.747 0.000 1.332 241 F HN 0.581 nan 8.300 nan 0.000 0.490 242 Q N 0.871 120.576 119.800 -0.159 0.000 2.421 242 Q HA 0.648 4.984 4.340 -0.007 0.000 0.280 242 Q C -1.505 174.697 176.000 0.337 0.000 1.085 242 Q CA -1.315 54.589 55.803 0.169 0.000 0.807 242 Q CB 3.814 32.688 28.738 0.227 0.000 1.405 242 Q HN 0.524 nan 8.270 nan 0.000 0.419 243 K N 1.331 121.993 120.400 0.438 0.000 2.578 243 K HA 0.458 4.774 4.320 -0.007 0.000 0.269 243 K C -2.001 174.706 176.600 0.178 0.000 0.941 243 K CA -0.602 55.808 56.287 0.206 0.000 0.847 243 K CB 1.832 34.470 32.500 0.229 0.000 1.397 243 K HN 0.746 nan 8.250 nan 0.000 0.422 244 W N 1.068 122.314 121.300 -0.090 0.000 3.031 244 W HA 0.832 5.487 4.660 -0.009 0.000 0.337 244 W C -1.838 174.589 176.519 -0.154 0.000 1.187 244 W CA -1.124 56.060 57.345 -0.268 0.000 1.166 244 W CB 1.413 30.398 29.460 -0.792 0.000 1.437 244 W HN 0.668 nan 8.180 nan 0.000 0.551 245 A N 1.464 124.501 122.820 0.362 0.000 2.374 245 A HA 0.854 5.169 4.320 -0.007 0.000 0.305 245 A C -1.326 176.638 177.584 0.633 0.000 1.053 245 A CA -0.567 51.716 52.037 0.409 0.000 0.726 245 A CB 1.243 20.393 19.000 0.251 0.000 1.229 245 A HN 1.231 nan 8.150 nan 0.000 0.431 246 A N 1.405 124.530 122.820 0.507 0.000 2.386 246 A HA 0.844 5.159 4.320 -0.007 0.000 0.311 246 A C -0.443 177.105 177.584 -0.061 0.000 1.068 246 A CA -0.252 51.901 52.037 0.194 0.000 0.743 246 A CB 1.444 20.474 19.000 0.049 0.000 1.258 246 A HN 2.160 nan 8.150 nan 0.000 0.429 247 V N -0.286 119.363 119.914 -0.442 0.000 2.789 247 V HA 0.778 4.894 4.120 -0.007 0.000 0.311 247 V C -0.447 175.362 176.094 -0.475 0.000 1.073 247 V CA -0.877 61.141 62.300 -0.470 0.000 0.921 247 V CB 1.346 32.768 31.823 -0.668 0.000 1.009 247 V HN 0.649 nan 8.190 nan 0.000 0.426 248 V N 4.646 124.368 119.914 -0.319 0.000 2.408 248 V HA 0.499 4.615 4.120 -0.007 0.000 0.267 248 V C 0.337 176.227 176.094 -0.341 0.000 1.047 248 V CA 0.016 62.141 62.300 -0.292 0.000 0.937 248 V CB 1.172 32.895 31.823 -0.165 0.000 0.999 248 V HN 1.047 nan 8.190 nan 0.000 0.472 249 V N 4.530 124.189 119.914 -0.425 0.000 2.555 249 V HA 0.722 4.838 4.120 -0.007 0.000 0.302 249 V C -2.695 173.290 176.094 -0.182 0.000 1.038 249 V CA -2.863 59.178 62.300 -0.432 0.000 0.887 249 V CB 1.744 33.089 31.823 -0.797 0.000 0.991 249 V HN 0.641 nan 8.190 nan 0.000 0.434 250 P HA 0.221 nan 4.420 nan 0.000 0.269 250 P C 0.025 177.340 177.300 0.025 0.000 1.209 250 P CA 0.210 63.317 63.100 0.012 0.000 0.776 250 P CB 0.468 32.202 31.700 0.056 0.000 0.876 251 S N 1.940 117.663 115.700 0.039 0.000 2.626 251 S HA 0.253 4.719 4.470 -0.007 0.000 0.303 251 S C 1.600 176.243 174.600 0.071 0.000 1.256 251 S CA 1.286 59.519 58.200 0.056 0.000 1.069 251 S CB -0.890 62.345 63.200 0.059 0.000 0.807 251 S HN 0.925 nan 8.310 nan 0.000 0.500 252 G N 3.035 111.887 108.800 0.086 0.000 2.176 252 G HA2 -0.234 3.721 3.960 -0.007 0.000 0.253 252 G HA3 -0.234 3.721 3.960 -0.007 0.000 0.253 252 G C 0.310 175.277 174.900 0.112 0.000 0.979 252 G CA 0.293 45.448 45.100 0.091 0.000 0.641 252 G HN 0.709 nan 8.290 nan 0.000 0.530 253 E N -0.096 120.184 120.200 0.134 0.000 2.501 253 E HA 0.213 4.559 4.350 -0.007 0.000 0.201 253 E C 1.626 178.399 176.600 0.289 0.000 1.016 253 E CA 0.145 56.661 56.400 0.194 0.000 0.920 253 E CB 0.191 30.024 29.700 0.223 0.000 1.023 253 E HN 0.515 nan 8.360 nan 0.000 0.474 254 E N 1.170 121.506 120.200 0.227 0.000 2.097 254 E HA -0.205 4.140 4.350 -0.007 0.000 0.196 254 E C 1.743 178.559 176.600 0.360 0.000 1.000 254 E CA 1.094 57.652 56.400 0.263 0.000 0.804 254 E CB 0.047 29.934 29.700 0.310 0.000 0.740 254 E HN 0.087 nan 8.360 nan 0.000 0.454 255 Q N -0.130 119.836 119.800 0.277 0.000 2.488 255 Q HA 0.007 4.342 4.340 -0.007 0.000 0.211 255 Q C 1.458 177.582 176.000 0.206 0.000 0.967 255 Q CA 0.658 56.597 55.803 0.228 0.000 0.926 255 Q CB 0.087 28.914 28.738 0.149 0.000 0.992 255 Q HN 0.284 nan 8.270 nan 0.000 0.506 256 R N -0.945 119.683 120.500 0.214 0.000 2.299 256 R HA 0.036 4.371 4.340 -0.007 0.000 0.197 256 R C -0.141 176.163 176.300 0.007 0.000 0.971 256 R CA 0.184 56.330 56.100 0.076 0.000 1.030 256 R CB 0.314 30.606 30.300 -0.014 0.000 0.932 256 R HN 0.113 nan 8.270 nan 0.000 0.477 257 Y N 0.409 120.820 120.300 0.185 0.000 2.330 257 Y HA 0.228 4.774 4.550 -0.007 0.000 0.336 257 Y C 0.441 176.616 175.900 0.458 0.000 1.036 257 Y CA -0.688 57.590 58.100 0.297 0.000 1.125 257 Y CB 1.847 40.394 38.460 0.145 0.000 1.194 257 Y HN -0.124 nan 8.280 nan 0.000 0.469 258 T N -0.505 114.418 114.554 0.614 0.000 2.886 258 T HA 0.447 4.793 4.350 -0.007 0.000 0.292 258 T C -0.949 173.767 174.700 0.026 0.000 1.012 258 T CA -0.846 61.428 62.100 0.290 0.000 0.982 258 T CB 1.029 69.964 68.868 0.111 0.000 1.018 258 T HN 0.756 nan 8.240 nan 0.000 0.451 259 c N 4.326 122.595 118.600 -0.552 0.000 2.350 259 c HA 0.607 5.173 4.570 -0.007 0.000 0.348 259 c C -0.356 173.357 174.090 -0.628 0.000 1.260 259 c CA -0.313 55.481 56.329 -0.891 0.000 1.966 259 c CB -0.735 41.021 42.510 -1.256 0.000 2.380 259 c HN 0.997 nan 8.230 nan 0.000 0.535 260 H N 4.128 123.029 119.070 -0.282 0.000 2.529 260 H HA 0.549 5.100 4.556 -0.008 0.000 0.348 260 H C -0.943 174.298 175.328 -0.145 0.000 1.079 260 H CA -0.373 55.584 56.048 -0.151 0.000 1.198 260 H CB 1.872 31.581 29.762 -0.089 0.000 1.521 260 H HN 0.509 nan 8.280 nan 0.000 0.514 261 V N 3.924 123.821 119.914 -0.028 0.000 2.483 261 V HA 0.223 4.338 4.120 -0.007 0.000 0.297 261 V C -0.406 175.673 176.094 -0.024 0.000 1.027 261 V CA -0.807 61.461 62.300 -0.055 0.000 0.855 261 V CB 1.900 33.676 31.823 -0.079 0.000 0.995 261 V HN 0.726 nan 8.190 nan 0.000 0.424 262 Q N 3.932 123.713 119.800 -0.032 0.000 2.331 262 Q HA 0.634 4.970 4.340 -0.007 0.000 0.267 262 Q C -0.966 175.032 176.000 -0.004 0.000 1.006 262 Q CA -0.539 55.254 55.803 -0.018 0.000 0.818 262 Q CB 2.496 31.215 28.738 -0.031 0.000 1.276 262 Q HN 0.819 nan 8.270 nan 0.000 0.450 263 H N 1.199 120.210 119.070 -0.098 0.000 3.038 263 H HA 0.036 4.587 4.556 -0.008 0.000 0.362 263 H C -0.049 175.250 175.328 -0.049 0.000 1.167 263 H CA -0.225 55.759 56.048 -0.108 0.000 1.197 263 H CB 1.812 31.485 29.762 -0.150 0.000 1.840 263 H HN 0.922 nan 8.280 nan 0.000 0.540 264 E N 2.005 121.910 120.200 -0.492 0.000 2.265 264 E HA -0.069 4.277 4.350 -0.007 0.000 0.196 264 E C 1.339 177.926 176.600 -0.021 0.000 0.996 264 E CA 1.246 57.505 56.400 -0.234 0.000 0.832 264 E CB -0.111 29.424 29.700 -0.275 0.000 0.756 264 E HN 0.652 nan 8.360 nan 0.000 0.491 265 G N 1.037 109.971 108.800 0.223 0.000 2.598 265 G HA2 0.027 3.983 3.960 -0.007 0.000 0.215 265 G HA3 0.027 3.983 3.960 -0.007 0.000 0.215 265 G C 0.540 175.557 174.900 0.194 0.000 1.131 265 G CA -0.055 45.230 45.100 0.309 0.000 0.785 265 G HN 0.112 nan 8.290 nan 0.000 0.539 266 L N 0.654 121.974 121.223 0.163 0.000 2.275 266 L HA 0.299 4.635 4.340 -0.007 0.000 0.288 266 L C -1.347 175.555 176.870 0.053 0.000 1.046 266 L CA -1.862 53.033 54.840 0.091 0.000 0.805 266 L CB 2.102 44.207 42.059 0.076 0.000 1.193 266 L HN -0.097 nan 8.230 nan 0.000 0.426 267 P HA -0.092 nan 4.420 nan 0.000 0.217 267 P C -0.630 176.682 177.300 0.020 0.000 1.151 267 P CA 1.135 64.252 63.100 0.028 0.000 0.828 267 P CB 0.174 31.890 31.700 0.028 0.000 0.788 268 K N -1.489 118.924 120.400 0.022 0.000 2.375 268 K HA 0.609 4.925 4.320 -0.007 0.000 0.249 268 K C -3.084 173.528 176.600 0.020 0.000 0.942 268 K CA -2.612 53.686 56.287 0.018 0.000 0.806 268 K CB 1.069 33.579 32.500 0.017 0.000 1.227 268 K HN -0.305 nan 8.250 nan 0.000 0.430 269 P HA 0.035 nan 4.420 nan 0.000 0.266 269 P C -0.825 176.488 177.300 0.021 0.000 1.195 269 P CA -0.141 62.973 63.100 0.023 0.000 0.768 269 P CB 0.427 32.147 31.700 0.033 0.000 0.838 270 L N 1.895 123.120 121.223 0.003 0.000 2.357 270 L HA 0.443 4.779 4.340 -0.007 0.000 0.273 270 L C 0.514 177.338 176.870 -0.077 0.000 1.080 270 L CA -0.198 54.627 54.840 -0.024 0.000 0.803 270 L CB 1.057 43.099 42.059 -0.029 0.000 1.174 270 L HN 0.287 nan 8.230 nan 0.000 0.443 271 T N 3.256 117.742 114.554 -0.114 0.000 2.812 271 T HA 0.657 5.003 4.350 -0.007 0.000 0.282 271 T C -0.557 174.031 174.700 -0.187 0.000 0.990 271 T CA -0.424 61.518 62.100 -0.264 0.000 0.960 271 T CB 1.382 70.126 68.868 -0.206 0.000 0.948 271 T HN 0.136 nan 8.240 nan 0.000 0.438 272 L N 3.010 124.091 121.223 -0.237 0.000 2.354 272 L HA 0.697 5.033 4.340 -0.007 0.000 0.269 272 L C 0.191 177.043 176.870 -0.031 0.000 1.005 272 L CA -0.667 54.110 54.840 -0.105 0.000 0.819 272 L CB 1.940 43.948 42.059 -0.084 0.000 1.311 272 L HN 0.431 nan 8.230 nan 0.000 0.423 273 R N 0.541 121.091 120.500 0.082 0.000 2.795 273 R HA 0.300 4.636 4.340 -0.007 0.000 0.275 273 R C -1.345 175.126 176.300 0.284 0.000 0.981 273 R CA -0.765 55.462 56.100 0.211 0.000 0.917 273 R CB 2.086 32.475 30.300 0.149 0.000 1.202 273 R HN 0.713 nan 8.270 nan 0.000 0.469 274 W N 3.668 125.090 121.300 0.203 0.000 2.397 274 W HA 0.018 4.675 4.660 -0.005 0.000 0.327 274 W C -1.147 175.421 176.519 0.082 0.000 1.421 274 W CA 0.406 57.844 57.345 0.154 0.000 1.288 274 W CB 0.596 30.151 29.460 0.157 0.000 1.312 274 W HN 0.574 nan 8.180 nan 0.000 0.559 275 E N 8.040 127.856 120.200 -0.640 0.000 2.183 275 E HA 0.205 4.550 4.350 -0.007 0.000 0.250 275 E C -1.683 174.166 176.600 -1.252 0.000 0.901 275 E CA -1.664 54.289 56.400 -0.744 0.000 0.741 275 E CB 0.986 30.491 29.700 -0.326 0.000 1.182 275 E HN 0.288 nan 8.360 nan 0.000 0.425 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.518 63.100 -0.970 0.000 0.800 276 P CB 0.000 31.416 31.700 -0.473 0.000 0.726