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 1mhe_1_C DATA FIRST_RESID 2 DATA SEQUENCE SHSLKYFHTS VSRPGRGEPR FISVGYVDDT QFVRFDNDAA SPRMVPRAPW DATA SEQUENCE MEQEGSEYWD RETRSARDTA QIFRVNLRTL RGYYNQSEAG SHTLQWMHGc DATA SEQUENCE ELGPDRRFLR GYEQFAYDGK DYLTLNEDLR SWTAVDTAAQ ISEQKSNDAS DATA SEQUENCE EAEHQRAYLE DTcVEWLHKY LEKGKETLLH LEPPKTHVTH HPISDHEATL DATA SEQUENCE RcWALGFYPA EITLTWQQDG EGHTQDTELV ETRPAGDGTF QKWAAVVVPS DATA SEQUENCE GEEQRYTcHV QHEGLPEPVT LRW 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.215 174.600 -0.642 0.000 1.055 2 S CA 0.000 57.957 58.200 -0.406 0.000 1.107 2 S CB 0.000 63.060 63.200 -0.233 0.000 0.593 3 H N 4.304 123.346 119.070 -0.046 0.000 2.949 3 H HA 0.765 nan 4.556 nan 0.000 0.356 3 H C -1.967 173.348 175.328 -0.022 0.000 1.212 3 H CA -1.079 54.950 56.048 -0.031 0.000 1.136 3 H CB 4.193 33.929 29.762 -0.043 0.000 1.869 3 H HN -0.102 8.090 8.280 -0.147 0.000 0.556 4 S N -1.786 114.008 115.700 0.157 0.000 2.565 4 S HA 0.678 nan 4.470 nan 0.000 0.269 4 S C -2.232 172.436 174.600 0.113 0.000 1.153 4 S CA -0.858 57.404 58.200 0.103 0.000 0.835 4 S CB 2.968 66.229 63.200 0.102 0.000 1.122 4 S HN 0.562 9.228 8.310 0.204 -0.233 0.462 5 L N 1.507 122.789 121.223 0.097 0.000 2.372 5 L HA 0.677 nan 4.340 nan 0.000 0.274 5 L C -2.678 174.226 176.870 0.057 0.000 0.988 5 L CA -0.498 54.411 54.840 0.116 0.000 0.833 5 L CB 2.544 44.725 42.059 0.204 0.000 1.236 5 L HN 0.206 8.477 8.230 0.069 0.000 0.410 6 K N 3.341 123.723 120.400 -0.030 0.000 2.527 6 K HA 0.725 nan 4.320 nan 0.000 0.260 6 K C -1.962 174.330 176.600 -0.514 0.000 0.937 6 K CA -1.441 54.713 56.287 -0.222 0.000 0.826 6 K CB 3.407 35.802 32.500 -0.175 0.000 1.359 6 K HN 0.573 8.839 8.250 0.027 0.000 0.434 7 Y N -1.389 118.404 120.300 -0.845 0.000 2.587 7 Y HA 0.716 nan 4.550 nan 0.000 0.337 7 Y C -1.009 174.027 175.900 -1.440 0.000 1.065 7 Y CA -1.612 55.939 58.100 -0.915 0.000 1.126 7 Y CB 4.387 42.282 38.460 -0.942 0.000 1.279 7 Y HN 0.150 7.970 8.280 -0.767 0.000 0.489 8 F N -1.909 117.793 119.950 -0.415 0.000 2.671 8 F HA 0.383 nan 4.527 nan 0.000 0.332 8 F C -1.286 174.299 175.800 -0.358 0.000 1.189 8 F CA -0.897 56.917 58.000 -0.310 0.000 0.988 8 F CB 1.913 40.856 39.000 -0.094 0.000 1.258 8 F HN 0.347 8.519 8.300 -0.215 0.000 0.471 9 H N 3.827 122.963 119.070 0.110 0.000 2.457 9 H HA 0.661 nan 4.556 nan 0.000 0.335 9 H C -0.894 174.510 175.328 0.127 0.000 1.115 9 H CA -1.371 54.695 56.048 0.030 0.000 1.219 9 H CB 2.323 32.207 29.762 0.204 0.000 1.471 9 H HN 0.830 9.127 8.280 0.028 0.000 0.491 10 T N 4.704 119.271 114.554 0.023 0.000 2.916 10 T HA 0.560 nan 4.350 nan 0.000 0.298 10 T C -2.061 172.705 174.700 0.110 0.000 1.031 10 T CA -0.166 62.006 62.100 0.119 0.000 0.993 10 T CB 2.815 71.717 68.868 0.058 0.000 1.045 10 T HN 0.747 8.789 8.240 -0.330 0.000 0.454 11 S N 3.774 119.654 115.700 0.300 0.000 2.614 11 S HA 0.811 nan 4.470 nan 0.000 0.288 11 S C -2.340 172.391 174.600 0.219 0.000 1.137 11 S CA -1.582 56.844 58.200 0.377 0.000 0.992 11 S CB 1.618 65.201 63.200 0.639 0.000 1.026 11 S HN 0.428 8.911 8.310 0.290 0.000 0.486 12 V N 6.444 126.461 119.914 0.171 0.000 2.531 12 V HA 0.645 nan 4.120 nan 0.000 0.301 12 V C -1.312 174.839 176.094 0.094 0.000 1.034 12 V CA -1.737 60.620 62.300 0.096 0.000 0.865 12 V CB 3.136 34.993 31.823 0.058 0.000 0.995 12 V HN 0.959 9.158 8.190 0.198 0.110 0.424 13 S N 6.278 122.022 115.700 0.074 0.000 2.565 13 S HA 0.385 nan 4.470 nan 0.000 0.276 13 S C -0.153 174.472 174.600 0.041 0.000 1.326 13 S CA 0.305 58.549 58.200 0.073 0.000 1.045 13 S CB 0.936 64.193 63.200 0.095 0.000 0.918 13 S HN 0.441 8.787 8.310 0.060 0.000 0.505 14 R N 2.289 122.816 120.500 0.044 0.000 2.363 14 R HA 0.395 nan 4.340 nan 0.000 0.297 14 R C -2.480 173.836 176.300 0.026 0.000 1.208 14 R CA -3.229 52.888 56.100 0.028 0.000 1.121 14 R CB 0.881 31.201 30.300 0.033 0.000 1.124 14 R HN 0.374 8.677 8.270 0.055 0.000 0.561 15 P HA -0.129 nan 4.420 nan 0.000 0.264 15 P C 0.145 177.455 177.300 0.016 0.000 1.229 15 P CA 0.433 63.546 63.100 0.021 0.000 0.780 15 P CB -0.101 31.608 31.700 0.015 0.000 0.808 16 G N 6.286 115.098 108.800 0.019 0.000 2.850 16 G HA2 -0.312 nan 3.960 nan 0.000 0.207 16 G HA3 -0.312 nan 3.960 nan 0.000 0.207 16 G C -0.217 174.692 174.900 0.016 0.000 1.302 16 G CA -0.004 45.105 45.100 0.015 0.000 0.832 16 G HN 0.018 8.322 8.290 0.022 0.000 0.543 17 R N 3.925 124.436 120.500 0.017 0.000 2.377 17 R HA -0.175 nan 4.340 nan 0.000 0.207 17 R C 0.554 176.868 176.300 0.024 0.000 1.075 17 R CA 0.131 56.243 56.100 0.019 0.000 1.035 17 R CB -0.224 30.088 30.300 0.021 0.000 0.857 17 R HN 0.004 8.228 8.270 0.017 0.056 0.475 18 G N -1.082 107.732 108.800 0.024 0.000 2.509 18 G HA2 -0.452 nan 3.960 nan 0.000 0.259 18 G HA3 -0.452 nan 3.960 nan 0.000 0.259 18 G C -1.730 173.191 174.900 0.035 0.000 1.169 18 G CA -0.645 44.470 45.100 0.026 0.000 0.953 18 G HN -0.652 7.553 8.290 0.023 0.099 0.563 19 E N 3.682 123.904 120.200 0.035 0.000 2.765 19 E HA -0.066 nan 4.350 nan 0.000 0.256 19 E C -0.943 175.697 176.600 0.067 0.000 0.935 19 E CA -1.743 54.685 56.400 0.046 0.000 0.954 19 E CB 0.283 30.008 29.700 0.042 0.000 0.908 19 E HN 0.219 8.597 8.360 0.029 0.000 0.500 20 P HA -0.095 nan 4.420 nan 0.000 0.269 20 P C -1.135 176.260 177.300 0.158 0.000 1.209 20 P CA 0.068 63.238 63.100 0.115 0.000 0.776 20 P CB 0.635 32.416 31.700 0.134 0.000 0.876 21 R N 1.452 122.046 120.500 0.155 0.000 2.491 21 R HA 0.017 nan 4.340 nan 0.000 0.283 21 R C -1.246 175.228 176.300 0.290 0.000 1.072 21 R CA -0.803 55.406 56.100 0.181 0.000 1.048 21 R CB 0.735 31.105 30.300 0.118 0.000 0.983 21 R HN 0.291 8.635 8.270 0.124 0.000 0.450 22 F N 5.873 125.910 119.950 0.145 0.000 2.561 22 F HA 0.703 nan 4.527 nan 0.000 0.313 22 F C -2.484 173.456 175.800 0.233 0.000 1.126 22 F CA -1.101 57.001 58.000 0.171 0.000 0.918 22 F CB 4.023 43.098 39.000 0.125 0.000 1.199 22 F HN 0.002 8.853 8.300 0.367 -0.330 0.444 23 I N 5.583 125.806 120.570 -0.579 0.000 2.656 23 I HA 0.460 nan 4.170 nan 0.000 0.292 23 I C -2.139 173.699 176.117 -0.465 0.000 1.144 23 I CA -0.716 60.407 61.300 -0.294 0.000 1.038 23 I CB 4.230 42.177 38.000 -0.090 0.000 1.244 23 I HN 0.902 8.569 8.210 -0.905 0.000 0.420 24 S N 5.239 120.870 115.700 -0.115 0.000 2.526 24 S HA 0.829 nan 4.470 nan 0.000 0.293 24 S C -2.004 172.623 174.600 0.045 0.000 1.092 24 S CA -1.296 56.890 58.200 -0.023 0.000 0.980 24 S CB 2.163 65.474 63.200 0.185 0.000 1.048 24 S HN 0.568 8.845 8.310 0.125 0.108 0.483 25 V N -2.670 117.259 119.914 0.025 0.000 2.888 25 V HA 0.885 nan 4.120 nan 0.000 0.309 25 V C -2.076 173.984 176.094 -0.056 0.000 1.114 25 V CA -2.802 59.481 62.300 -0.029 0.000 0.940 25 V CB 3.803 35.612 31.823 -0.023 0.000 1.021 25 V HN -0.069 8.114 8.190 -0.012 0.000 0.426 26 G N 2.451 110.996 108.800 -0.424 0.000 2.448 26 G HA2 0.932 nan 3.960 nan 0.000 0.324 26 G HA3 0.932 nan 3.960 nan 0.000 0.324 26 G C -2.890 171.747 174.900 -0.440 0.000 1.203 26 G CA -1.810 42.785 45.100 -0.842 0.000 0.954 26 G HN -0.078 7.908 8.290 -0.506 0.000 0.480 27 Y N 0.495 120.785 120.300 -0.016 0.000 2.524 27 Y HA 0.611 nan 4.550 nan 0.000 0.347 27 Y C -1.420 174.630 175.900 0.250 0.000 1.005 27 Y CA -1.069 57.200 58.100 0.281 0.000 1.025 27 Y CB 5.213 43.820 38.460 0.245 0.000 1.275 27 Y HN 0.551 8.808 8.280 -0.040 0.000 0.460 28 V N 2.233 122.388 119.914 0.401 0.000 2.407 28 V HA 0.374 nan 4.120 nan 0.000 0.291 28 V C -0.437 175.821 176.094 0.273 0.000 1.018 28 V CA -1.071 61.340 62.300 0.185 0.000 0.842 28 V CB 0.159 31.979 31.823 -0.005 0.000 0.996 28 V HN 0.598 9.082 8.190 0.491 0.000 0.426 29 D N 7.214 127.751 120.400 0.229 0.000 3.845 29 D HA -0.446 nan 4.640 nan 0.000 0.144 29 D C 0.057 176.500 176.300 0.238 0.000 0.889 29 D CA 2.937 57.061 54.000 0.208 0.000 1.096 29 D CB -0.607 40.341 40.800 0.246 0.000 0.515 29 D HN 0.537 9.022 8.370 0.192 0.000 0.525 30 D N 0.487 121.067 120.400 0.301 0.000 2.388 30 D HA 0.198 nan 4.640 nan 0.000 0.221 30 D C -0.518 176.161 176.300 0.633 0.000 1.133 30 D CA 0.036 54.261 54.000 0.374 0.000 0.831 30 D CB 0.501 41.448 40.800 0.245 0.000 0.962 30 D HN -0.068 8.505 8.370 0.339 0.000 0.502 31 T N 3.668 118.591 114.554 0.615 0.000 2.770 31 T HA 0.299 nan 4.350 nan 0.000 0.283 31 T C -1.629 173.336 174.700 0.441 0.000 0.988 31 T CA -0.575 61.835 62.100 0.518 0.000 0.957 31 T CB 1.398 70.516 68.868 0.416 0.000 0.930 31 T HN 0.124 8.497 8.240 0.542 0.192 0.443 32 Q N 7.917 127.778 119.800 0.102 0.000 2.304 32 Q HA 0.009 nan 4.340 nan 0.000 0.260 32 Q C -0.467 175.504 176.000 -0.048 0.000 0.965 32 Q CA 0.600 56.110 55.803 -0.488 0.000 0.898 32 Q CB 0.722 29.045 28.738 -0.690 0.000 1.196 32 Q HN 0.621 8.997 8.270 0.177 0.000 0.402 33 F N 1.781 121.556 119.950 -0.292 0.000 2.740 33 F HA 0.383 nan 4.527 nan 0.000 0.304 33 F C -2.063 173.596 175.800 -0.235 0.000 1.098 33 F CA -0.679 57.148 58.000 -0.288 0.000 1.258 33 F CB 2.129 40.918 39.000 -0.351 0.000 1.061 33 F HN 0.403 8.632 8.300 -0.118 0.000 0.598 34 V N -6.169 113.323 119.914 -0.703 0.000 3.181 34 V HA 0.894 nan 4.120 nan 0.000 0.307 34 V C -2.429 173.497 176.094 -0.279 0.000 1.310 34 V CA -2.106 59.969 62.300 -0.374 0.000 1.067 34 V CB 3.765 35.372 31.823 -0.360 0.000 1.081 34 V HN -0.970 6.634 8.190 -0.975 0.000 0.453 35 R N -3.947 116.518 120.500 -0.059 0.000 2.765 35 R HA 0.643 nan 4.340 nan 0.000 0.277 35 R C -3.268 173.118 176.300 0.143 0.000 1.028 35 R CA 0.135 56.240 56.100 0.010 0.000 0.860 35 R CB 3.348 33.612 30.300 -0.059 0.000 1.270 35 R HN 0.274 8.572 8.270 0.048 0.000 0.484 36 F N 0.744 120.710 119.950 0.027 0.000 2.569 36 F HA 0.465 nan 4.527 nan 0.000 0.312 36 F C -2.656 173.182 175.800 0.064 0.000 1.109 36 F CA -1.684 56.361 58.000 0.076 0.000 0.919 36 F CB 4.080 43.171 39.000 0.151 0.000 1.211 36 F HN 0.767 9.106 8.300 0.239 0.105 0.446 37 D N 6.496 126.706 120.400 -0.317 0.000 2.890 37 D HA 0.263 nan 4.640 nan 0.000 0.233 37 D C -0.695 175.460 176.300 -0.241 0.000 1.306 37 D CA -1.120 52.841 54.000 -0.064 0.000 0.929 37 D CB 3.317 44.080 40.800 -0.061 0.000 1.512 37 D HN 0.145 7.990 8.370 -0.876 0.000 0.568 38 N N 5.642 124.409 118.700 0.112 0.000 2.270 38 N HA -0.241 nan 4.740 nan 0.000 0.181 38 N C 0.924 176.446 175.510 0.021 0.000 1.016 38 N CA 1.793 54.900 53.050 0.096 0.000 0.870 38 N CB 0.253 38.928 38.487 0.314 0.000 0.979 38 N HN 0.006 8.600 8.380 0.357 0.000 0.431 39 D N 0.238 120.656 120.400 0.031 0.000 2.144 39 D HA -0.113 nan 4.640 nan 0.000 0.200 39 D C 0.249 176.531 176.300 -0.029 0.000 0.978 39 D CA 0.864 54.870 54.000 0.010 0.000 0.833 39 D CB 0.092 40.902 40.800 0.017 0.000 0.961 39 D HN -0.128 8.471 8.370 0.062 -0.192 0.470 40 A N -0.583 122.199 122.820 -0.064 0.000 2.613 40 A HA -0.219 nan 4.320 nan 0.000 0.230 40 A C 0.251 177.785 177.584 -0.083 0.000 1.051 40 A CA 0.552 52.537 52.037 -0.087 0.000 0.754 40 A CB 0.557 19.475 19.000 -0.136 0.000 0.979 40 A HN -0.559 7.747 8.150 -0.068 -0.197 0.510 41 A N 3.090 125.868 122.820 -0.070 0.000 1.884 41 A HA -0.188 nan 4.320 nan 0.000 0.219 41 A C 0.981 178.523 177.584 -0.070 0.000 1.197 41 A CA 2.551 54.552 52.037 -0.060 0.000 0.637 41 A CB -0.176 18.791 19.000 -0.055 0.000 0.827 41 A HN 0.653 8.762 8.150 -0.067 0.000 0.450 42 S N -0.617 115.027 115.700 -0.094 0.000 2.488 42 S HA 0.272 nan 4.470 nan 0.000 0.310 42 S C -2.499 172.004 174.600 -0.162 0.000 1.093 42 S CA -3.103 55.034 58.200 -0.104 0.000 1.129 42 S CB 0.367 63.505 63.200 -0.102 0.000 0.989 42 S HN -0.337 7.912 8.310 -0.101 0.000 0.479 43 P HA 0.102 nan 4.420 nan 0.000 0.268 43 P C -2.195 174.932 177.300 -0.289 0.000 1.541 43 P CA -0.203 62.732 63.100 -0.276 0.000 1.093 43 P CB -0.658 30.967 31.700 -0.124 0.000 1.551 44 R N -2.489 117.748 120.500 -0.438 0.000 2.774 44 R HA 0.299 nan 4.340 nan 0.000 0.279 44 R C -1.824 174.435 176.300 -0.068 0.000 1.022 44 R CA -1.485 54.522 56.100 -0.155 0.000 0.855 44 R CB 1.393 31.709 30.300 0.027 0.000 1.279 44 R HN -0.478 7.473 8.270 -0.532 0.000 0.485 45 M N 1.437 121.207 119.600 0.284 0.000 2.268 45 M HA -0.107 nan 4.480 nan 0.000 0.349 45 M C -0.572 175.926 176.300 0.329 0.000 1.485 45 M CA 0.532 56.072 55.300 0.400 0.000 1.094 45 M CB -0.119 32.781 32.600 0.500 0.000 1.843 45 M HN -0.145 8.367 8.290 0.370 0.000 0.460 46 V N 2.307 122.308 119.914 0.144 0.000 3.001 46 V HA 0.749 nan 4.120 nan 0.000 0.314 46 V C -2.739 173.292 176.094 -0.105 0.000 1.099 46 V CA -4.709 57.472 62.300 -0.197 0.000 0.989 46 V CB 2.237 33.933 31.823 -0.211 0.000 1.040 46 V HN 0.684 8.963 8.190 0.148 0.000 0.434 47 P HA 0.571 nan 4.420 nan 0.000 0.279 47 P C -1.186 176.033 177.300 -0.136 0.000 1.252 47 P CA -0.296 62.749 63.100 -0.091 0.000 0.811 47 P CB 1.041 32.632 31.700 -0.183 0.000 1.035 48 R N -1.516 118.903 120.500 -0.134 0.000 2.531 48 R HA 0.339 nan 4.340 nan 0.000 0.316 48 R C -0.863 175.351 176.300 -0.142 0.000 0.955 48 R CA -1.374 54.643 56.100 -0.139 0.000 1.120 48 R CB 2.140 32.349 30.300 -0.152 0.000 1.361 48 R HN 0.654 8.780 8.270 -0.127 0.069 0.534 49 A N 0.187 122.867 122.820 -0.233 0.000 2.427 49 A HA 0.610 nan 4.320 nan 0.000 0.298 49 A C -2.386 174.973 177.584 -0.376 0.000 1.036 49 A CA -1.999 49.845 52.037 -0.321 0.000 0.701 49 A CB 1.141 19.785 19.000 -0.593 0.000 1.250 49 A HN -0.795 7.204 8.150 -0.252 0.000 0.412 50 P HA -0.192 nan 4.420 nan 0.000 0.216 50 P C 0.225 177.534 177.300 0.015 0.000 1.153 50 P CA 2.457 65.536 63.100 -0.036 0.000 0.858 50 P CB -0.099 31.637 31.700 0.059 0.000 0.789 51 W N -6.732 114.602 121.300 0.057 0.000 2.747 51 W HA -0.087 nan 4.660 nan 0.000 0.244 51 W C -0.176 176.409 176.519 0.110 0.000 1.270 51 W CA 1.183 58.566 57.345 0.065 0.000 1.333 51 W CB -1.587 27.899 29.460 0.043 0.000 1.139 51 W HN 0.184 8.425 8.180 0.124 0.014 0.662 52 M N -1.076 118.425 119.600 -0.166 0.000 2.545 52 M HA 0.058 nan 4.480 nan 0.000 0.264 52 M C 1.556 177.952 176.300 0.159 0.000 1.155 52 M CA -0.654 54.629 55.300 -0.029 0.000 1.162 52 M CB -0.164 32.390 32.600 -0.077 0.000 1.330 52 M HN -0.285 7.613 8.290 -0.320 0.201 0.479 53 E N 0.098 120.341 120.200 0.073 0.000 2.253 53 E HA -0.386 nan 4.350 nan 0.000 0.202 53 E C 1.382 178.055 176.600 0.122 0.000 1.014 53 E CA 2.669 59.108 56.400 0.064 0.000 0.823 53 E CB -0.556 29.142 29.700 -0.004 0.000 0.736 53 E HN -0.541 7.716 8.360 -0.004 0.101 0.478 54 Q N -3.085 116.799 119.800 0.140 0.000 2.265 54 Q HA -0.065 nan 4.340 nan 0.000 0.217 54 Q C -0.384 175.713 176.000 0.162 0.000 0.916 54 Q CA -0.377 55.506 55.803 0.133 0.000 0.948 54 Q CB -0.933 27.872 28.738 0.113 0.000 1.020 54 Q HN -0.081 8.228 8.270 0.142 0.047 0.462 55 E N 0.887 121.234 120.200 0.245 0.000 2.216 55 E HA 0.149 nan 4.350 nan 0.000 0.279 55 E C 0.496 177.299 176.600 0.339 0.000 0.997 55 E CA -0.902 55.641 56.400 0.237 0.000 0.817 55 E CB 1.366 31.120 29.700 0.090 0.000 1.096 55 E HN -0.696 7.737 8.360 0.309 0.113 0.393 56 G N 2.133 111.079 108.800 0.244 0.000 2.664 56 G HA2 -0.100 nan 3.960 nan 0.000 0.242 56 G HA3 -0.100 nan 3.960 nan 0.000 0.242 56 G C 0.110 175.230 174.900 0.366 0.000 1.225 56 G CA -0.246 45.009 45.100 0.258 0.000 0.849 56 G HN 0.186 8.584 8.290 0.179 0.000 0.581 57 S N 0.283 116.161 115.700 0.298 0.000 2.481 57 S HA -0.305 nan 4.470 nan 0.000 0.231 57 S C 2.035 176.787 174.600 0.254 0.000 0.996 57 S CA 2.416 60.804 58.200 0.314 0.000 0.942 57 S CB 0.239 63.560 63.200 0.202 0.000 0.768 57 S HN 0.249 8.693 8.310 0.223 0.000 0.520 58 E N 1.699 122.019 120.200 0.200 0.000 2.051 58 E HA -0.289 nan 4.350 nan 0.000 0.192 58 E C 1.398 178.068 176.600 0.117 0.000 0.991 58 E CA 3.143 59.629 56.400 0.144 0.000 0.799 58 E CB -0.336 29.445 29.700 0.136 0.000 0.748 58 E HN 0.212 8.653 8.360 0.201 0.040 0.449 59 Y N -0.022 120.273 120.300 -0.009 0.000 2.036 59 Y HA -0.469 nan 4.550 nan 0.000 0.273 59 Y C 1.585 177.321 175.900 -0.272 0.000 1.135 59 Y CA 3.253 61.234 58.100 -0.198 0.000 1.106 59 Y CB -0.183 38.066 38.460 -0.351 0.000 0.976 59 Y HN -0.864 7.580 8.280 0.274 0.000 0.483 60 W N -4.653 116.819 121.300 0.286 0.000 2.325 60 W HA -0.461 nan 4.660 nan 0.000 0.299 60 W C 2.493 179.033 176.519 0.035 0.000 1.215 60 W CA 3.312 60.749 57.345 0.153 0.000 1.244 60 W CB -0.422 29.146 29.460 0.181 0.000 1.140 60 W HN -0.572 7.639 8.180 0.052 0.000 0.523 61 D N -1.239 119.278 120.400 0.195 0.000 2.084 61 D HA -0.238 nan 4.640 nan 0.000 0.196 61 D C 2.512 178.819 176.300 0.012 0.000 0.985 61 D CA 3.313 57.380 54.000 0.112 0.000 0.826 61 D CB -0.799 40.060 40.800 0.099 0.000 0.978 61 D HN -0.246 8.237 8.370 0.219 0.018 0.456 62 R N 0.138 120.600 120.500 -0.063 0.000 2.094 62 R HA -0.413 nan 4.340 nan 0.000 0.239 62 R C 2.181 178.363 176.300 -0.197 0.000 1.137 62 R CA 3.131 59.150 56.100 -0.134 0.000 0.943 62 R CB -0.140 30.053 30.300 -0.177 0.000 0.850 62 R HN 0.074 8.314 8.270 -0.051 0.000 0.433 63 E N -2.338 117.673 120.200 -0.316 0.000 2.085 63 E HA -0.272 nan 4.350 nan 0.000 0.194 63 E C 2.493 179.037 176.600 -0.093 0.000 0.994 63 E CA 2.914 59.137 56.400 -0.296 0.000 0.801 63 E CB -0.525 28.912 29.700 -0.439 0.000 0.743 63 E HN 0.153 8.255 8.360 -0.430 0.000 0.453 64 T N 2.867 117.444 114.554 0.038 0.000 2.803 64 T HA -0.299 nan 4.350 nan 0.000 0.269 64 T C 2.257 176.981 174.700 0.041 0.000 1.052 64 T CA 4.601 66.798 62.100 0.161 0.000 1.136 64 T CB -0.706 68.288 68.868 0.211 0.000 0.864 64 T HN -0.006 8.258 8.240 0.039 0.000 0.467 65 R N 1.277 121.759 120.500 -0.030 0.000 2.070 65 R HA -0.382 nan 4.340 nan 0.000 0.232 65 R C 2.099 178.308 176.300 -0.151 0.000 1.138 65 R CA 3.933 59.989 56.100 -0.074 0.000 0.936 65 R CB -0.107 30.152 30.300 -0.069 0.000 0.839 65 R HN -0.149 7.996 8.270 -0.032 0.105 0.429 66 S N 0.593 116.187 115.700 -0.177 0.000 2.372 66 S HA -0.467 nan 4.470 nan 0.000 0.227 66 S C 2.055 176.472 174.600 -0.305 0.000 1.044 66 S CA 3.262 61.325 58.200 -0.228 0.000 1.050 66 S CB -0.254 62.800 63.200 -0.243 0.000 0.901 66 S HN -0.432 7.781 8.310 -0.162 0.000 0.447 67 A N 0.812 123.430 122.820 -0.336 0.000 1.851 67 A HA -0.329 nan 4.320 nan 0.000 0.216 67 A C 1.794 178.929 177.584 -0.749 0.000 1.195 67 A CA 3.051 54.738 52.037 -0.584 0.000 0.622 67 A CB -0.841 17.661 19.000 -0.830 0.000 0.831 67 A HN 0.103 8.106 8.150 -0.247 -0.001 0.444 68 R N -1.610 118.580 120.500 -0.517 0.000 2.094 68 R HA -0.466 nan 4.340 nan 0.000 0.239 68 R C 2.452 178.527 176.300 -0.376 0.000 1.137 68 R CA 3.718 59.597 56.100 -0.369 0.000 0.943 68 R CB -0.304 29.925 30.300 -0.118 0.000 0.850 68 R HN -0.118 7.945 8.270 -0.346 0.000 0.433 69 D N -1.167 119.052 120.400 -0.301 0.000 2.116 69 D HA -0.276 nan 4.640 nan 0.000 0.193 69 D C 2.453 178.539 176.300 -0.357 0.000 0.998 69 D CA 3.350 57.192 54.000 -0.263 0.000 0.836 69 D CB -0.552 40.124 40.800 -0.206 0.000 0.951 69 D HN 0.269 8.482 8.370 -0.261 0.000 0.449 70 T N 2.069 116.332 114.554 -0.484 0.000 2.720 70 T HA -0.288 nan 4.350 nan 0.000 0.268 70 T C 1.748 175.899 174.700 -0.916 0.000 1.037 70 T CA 4.526 66.233 62.100 -0.655 0.000 1.144 70 T CB -0.545 67.904 68.868 -0.699 0.000 0.864 70 T HN -0.072 7.826 8.240 -0.460 0.067 0.444 71 A N 0.788 122.911 122.820 -1.162 0.000 1.940 71 A HA -0.359 nan 4.320 nan 0.000 0.219 71 A C 2.146 179.462 177.584 -0.446 0.000 1.176 71 A CA 3.131 54.478 52.037 -1.150 0.000 0.631 71 A CB -1.002 17.407 19.000 -0.984 0.000 0.814 71 A HN 0.097 7.509 8.150 -1.093 0.082 0.446 72 Q N -1.167 118.433 119.800 -0.335 0.000 1.967 72 Q HA -0.300 nan 4.340 nan 0.000 0.202 72 Q C 2.663 178.607 176.000 -0.094 0.000 0.985 72 Q CA 2.599 58.301 55.803 -0.168 0.000 0.839 72 Q CB -0.482 28.166 28.738 -0.150 0.000 0.906 72 Q HN -0.516 7.417 8.270 -0.401 0.097 0.423 73 I N -0.406 120.108 120.570 -0.093 0.000 2.236 73 I HA -0.480 nan 4.170 nan 0.000 0.249 73 I C 2.269 178.468 176.117 0.136 0.000 1.102 73 I CA 2.804 64.102 61.300 -0.004 0.000 1.365 73 I CB -1.347 36.657 38.000 0.006 0.000 1.051 73 I HN -0.189 7.924 8.210 -0.161 0.000 0.420 74 F N -1.000 118.849 119.950 -0.168 0.000 2.206 74 F HA -0.265 nan 4.527 nan 0.000 0.298 74 F C 2.289 178.049 175.800 -0.067 0.000 1.090 74 F CA 1.815 59.763 58.000 -0.086 0.000 1.323 74 F CB -1.312 37.706 39.000 0.031 0.000 1.028 74 F HN 0.088 8.501 8.300 0.208 0.012 0.492 75 R N 0.662 121.231 120.500 0.114 0.000 2.091 75 R HA -0.399 nan 4.340 nan 0.000 0.238 75 R C 2.254 178.551 176.300 -0.004 0.000 1.136 75 R CA 3.823 59.952 56.100 0.048 0.000 0.959 75 R CB -0.220 30.085 30.300 0.009 0.000 0.856 75 R HN -0.182 8.044 8.270 0.081 0.092 0.437 76 V N -0.098 119.797 119.914 -0.033 0.000 2.223 76 V HA -0.446 nan 4.120 nan 0.000 0.244 76 V C 2.043 178.058 176.094 -0.132 0.000 1.045 76 V CA 4.652 66.906 62.300 -0.078 0.000 1.000 76 V CB -0.726 31.044 31.823 -0.088 0.000 0.635 76 V HN 0.100 8.198 8.190 -0.020 0.080 0.445 77 N N -0.568 118.028 118.700 -0.173 0.000 2.133 77 N HA -0.378 nan 4.740 nan 0.000 0.193 77 N C 2.215 177.565 175.510 -0.267 0.000 1.012 77 N CA 3.034 55.907 53.050 -0.296 0.000 0.871 77 N CB -0.701 37.537 38.487 -0.415 0.000 1.011 77 N HN 0.051 8.247 8.380 -0.133 0.105 0.435 78 L N -1.161 119.980 121.223 -0.137 0.000 1.976 78 L HA -0.388 nan 4.340 nan 0.000 0.209 78 L C 1.487 178.301 176.870 -0.094 0.000 1.071 78 L CA 4.233 59.039 54.840 -0.057 0.000 0.746 78 L CB -0.494 41.585 42.059 0.035 0.000 0.890 78 L HN 0.611 8.556 8.230 -0.092 0.229 0.432 79 R N -2.156 118.291 120.500 -0.088 0.000 2.083 79 R HA -0.343 nan 4.340 nan 0.000 0.237 79 R C 2.140 178.337 176.300 -0.173 0.000 1.137 79 R CA 3.158 59.203 56.100 -0.092 0.000 0.951 79 R CB -1.296 28.966 30.300 -0.063 0.000 0.851 79 R HN -0.527 7.701 8.270 -0.070 0.000 0.434 80 T N 3.328 117.731 114.554 -0.251 0.000 2.624 80 T HA -0.311 nan 4.350 nan 0.000 0.268 80 T C 2.416 176.733 174.700 -0.638 0.000 1.041 80 T CA 4.727 66.582 62.100 -0.409 0.000 1.159 80 T CB -0.588 67.984 68.868 -0.494 0.000 0.863 80 T HN 0.064 8.172 8.240 -0.221 0.000 0.434 81 L N 0.319 121.162 121.223 -0.632 0.000 2.046 81 L HA -0.445 nan 4.340 nan 0.000 0.208 81 L C 1.617 178.299 176.870 -0.313 0.000 1.077 81 L CA 3.238 57.703 54.840 -0.626 0.000 0.747 81 L CB -0.589 41.028 42.059 -0.738 0.000 0.896 81 L HN 0.164 8.085 8.230 -0.515 0.000 0.432 82 R N -1.056 119.304 120.500 -0.233 0.000 2.139 82 R HA -0.431 nan 4.340 nan 0.000 0.243 82 R C 2.352 178.633 176.300 -0.032 0.000 1.145 82 R CA 3.640 59.670 56.100 -0.116 0.000 0.976 82 R CB -0.412 29.850 30.300 -0.064 0.000 0.866 82 R HN 0.123 8.184 8.270 -0.234 0.069 0.449 83 G N -1.603 107.161 108.800 -0.060 0.000 2.505 83 G HA2 -0.232 nan 3.960 nan 0.000 0.214 83 G HA3 -0.232 nan 3.960 nan 0.000 0.214 83 G C 1.973 176.953 174.900 0.133 0.000 1.237 83 G CA 1.816 46.932 45.100 0.026 0.000 0.802 83 G HN -0.133 7.939 8.290 -0.150 0.128 0.549 84 Y N 1.377 121.633 120.300 -0.074 0.000 2.173 84 Y HA -0.351 nan 4.550 nan 0.000 0.282 84 Y C 1.897 177.648 175.900 -0.248 0.000 1.192 84 Y CA 1.507 59.511 58.100 -0.161 0.000 1.176 84 Y CB -0.586 37.764 38.460 -0.184 0.000 0.969 84 Y HN -0.290 8.051 8.280 0.101 0.000 0.519 85 Y N -5.050 115.266 120.300 0.026 0.000 2.458 85 Y HA -0.040 nan 4.550 nan 0.000 0.256 85 Y C -0.932 174.965 175.900 -0.004 0.000 1.159 85 Y CA 0.311 58.404 58.100 -0.012 0.000 1.261 85 Y CB 0.305 38.724 38.460 -0.068 0.000 1.119 85 Y HN -0.344 8.079 8.280 0.281 0.027 0.524 86 N N -1.185 117.584 118.700 0.115 0.000 2.696 86 N HA -0.433 nan 4.740 nan 0.000 0.256 86 N C -1.278 174.285 175.510 0.088 0.000 1.031 86 N CA 1.436 54.532 53.050 0.077 0.000 0.730 86 N CB -1.939 36.582 38.487 0.056 0.000 0.894 86 N HN 0.007 8.318 8.380 0.104 0.132 0.544 87 Q N -1.053 118.793 119.800 0.076 0.000 2.297 87 Q HA 0.276 nan 4.340 nan 0.000 0.268 87 Q C -1.227 174.820 176.000 0.079 0.000 1.045 87 Q CA -1.348 54.503 55.803 0.081 0.000 0.861 87 Q CB 2.854 31.609 28.738 0.028 0.000 1.344 87 Q HN -0.153 8.153 8.270 0.059 0.000 0.452 88 S N -0.375 115.390 115.700 0.108 0.000 2.616 88 S HA 0.203 nan 4.470 nan 0.000 0.277 88 S C 1.273 175.938 174.600 0.108 0.000 1.234 88 S CA -1.226 57.028 58.200 0.089 0.000 1.028 88 S CB 1.483 64.728 63.200 0.075 0.000 0.988 88 S HN 0.051 8.441 8.310 0.134 0.000 0.522 89 E N 3.712 123.958 120.200 0.077 0.000 2.472 89 E HA -0.209 nan 4.350 nan 0.000 0.200 89 E C -0.003 176.638 176.600 0.069 0.000 1.046 89 E CA 1.998 58.443 56.400 0.075 0.000 0.871 89 E CB -0.378 29.351 29.700 0.048 0.000 0.806 89 E HN 0.708 9.103 8.360 0.059 0.000 0.533 90 A N -0.741 122.117 122.820 0.063 0.000 2.016 90 A HA -0.021 nan 4.320 nan 0.000 0.217 90 A C 0.401 178.003 177.584 0.029 0.000 1.162 90 A CA 0.307 52.369 52.037 0.042 0.000 0.662 90 A CB 0.272 19.294 19.000 0.036 0.000 0.812 90 A HN -0.431 7.686 8.150 0.067 0.073 0.450 91 G N -2.089 106.740 108.800 0.048 0.000 2.477 91 G HA2 0.126 nan 3.960 nan 0.000 0.304 91 G HA3 0.126 nan 3.960 nan 0.000 0.304 91 G C -2.144 172.677 174.900 -0.131 0.000 1.175 91 G CA -0.934 44.141 45.100 -0.041 0.000 0.907 91 G HN -0.678 7.646 8.290 0.101 0.027 0.509 92 S N -1.542 113.976 115.700 -0.303 0.000 2.617 92 S HA 0.392 nan 4.470 nan 0.000 0.283 92 S C -0.682 173.504 174.600 -0.690 0.000 1.189 92 S CA -0.595 57.429 58.200 -0.294 0.000 1.036 92 S CB 1.113 64.211 63.200 -0.170 0.000 1.014 92 S HN 0.036 8.167 8.310 -0.299 0.000 0.522 93 H N 1.691 120.714 119.070 -0.078 0.000 3.016 93 H HA 0.381 nan 4.556 nan 0.000 0.362 93 H C -1.851 173.352 175.328 -0.209 0.000 1.233 93 H CA -0.325 55.601 56.048 -0.203 0.000 1.124 93 H CB 4.348 33.991 29.762 -0.198 0.000 1.850 93 H HN 0.546 8.786 8.280 -0.067 0.000 0.549 94 T N 1.423 115.834 114.554 -0.237 0.000 2.861 94 T HA 0.714 nan 4.350 nan 0.000 0.287 94 T C -2.375 172.217 174.700 -0.179 0.000 1.003 94 T CA -0.268 61.744 62.100 -0.147 0.000 0.977 94 T CB 2.129 70.933 68.868 -0.107 0.000 0.996 94 T HN 0.363 8.634 8.240 -0.439 -0.295 0.448 95 L N 5.382 126.613 121.223 0.014 0.000 2.409 95 L HA 0.754 nan 4.340 nan 0.000 0.272 95 L C -2.839 174.156 176.870 0.207 0.000 0.980 95 L CA -0.872 54.011 54.840 0.070 0.000 0.826 95 L CB 3.652 45.717 42.059 0.010 0.000 1.268 95 L HN 0.603 8.883 8.230 0.083 0.000 0.407 96 Q N 4.079 124.031 119.800 0.252 0.000 2.394 96 Q HA 0.724 nan 4.340 nan 0.000 0.273 96 Q C -2.525 173.749 176.000 0.457 0.000 1.089 96 Q CA -1.492 54.526 55.803 0.357 0.000 0.812 96 Q CB 4.361 33.252 28.738 0.255 0.000 1.353 96 Q HN 0.332 8.735 8.270 0.222 0.000 0.438 97 W N 3.266 124.724 121.300 0.263 0.000 3.129 97 W HA 0.551 nan 4.660 nan 0.000 0.333 97 W C -3.002 173.614 176.519 0.160 0.000 1.141 97 W CA -0.685 56.693 57.345 0.055 0.000 1.224 97 W CB 3.899 33.443 29.460 0.139 0.000 1.393 97 W HN 0.668 9.216 8.180 0.614 0.000 0.499 98 M N 3.444 122.959 119.600 -0.141 0.000 2.433 98 M HA 0.792 nan 4.480 nan 0.000 0.290 98 M C -2.832 173.260 176.300 -0.346 0.000 1.173 98 M CA -0.300 54.776 55.300 -0.374 0.000 0.905 98 M CB 4.000 36.512 32.600 -0.147 0.000 1.692 98 M HN 0.194 8.476 8.290 -0.014 0.000 0.462 99 H N -3.231 115.580 119.070 -0.431 0.000 3.046 99 H HA 0.770 nan 4.556 nan 0.000 0.363 99 H C -1.962 173.160 175.328 -0.344 0.000 1.203 99 H CA -1.372 54.496 56.048 -0.301 0.000 1.169 99 H CB 3.202 32.765 29.762 -0.331 0.000 1.851 99 H HN -0.001 7.644 8.280 -1.060 0.000 0.546 100 G N -2.938 105.513 108.800 -0.582 0.000 2.673 100 G HA2 0.527 nan 3.960 nan 0.000 0.292 100 G HA3 0.527 nan 3.960 nan 0.000 0.292 100 G C -3.081 171.417 174.900 -0.671 0.000 1.450 100 G CA -0.077 44.670 45.100 -0.588 0.000 0.837 100 G HN -0.333 7.457 8.290 -0.834 0.000 0.505 101 c N -2.011 116.444 118.600 -0.241 0.000 2.563 101 c HA 0.990 nan 4.570 nan 0.000 0.314 101 c C -1.597 172.450 174.090 -0.072 0.000 1.199 101 c CA -3.659 52.604 56.329 -0.109 0.000 1.564 101 c CB 2.872 45.411 42.510 0.047 0.000 2.173 101 c HN 0.214 8.378 8.230 -0.111 0.000 0.485 102 E N 1.329 121.452 120.200 -0.128 0.000 2.238 102 E HA 0.819 nan 4.350 nan 0.000 0.267 102 E C -1.586 174.906 176.600 -0.181 0.000 0.887 102 E CA -1.574 54.764 56.400 -0.103 0.000 0.769 102 E CB 3.895 33.558 29.700 -0.061 0.000 1.187 102 E HN 0.589 8.810 8.360 -0.232 0.000 0.416 103 L N 1.242 122.408 121.223 -0.094 0.000 2.322 103 L HA 0.693 nan 4.340 nan 0.000 0.279 103 L C 0.048 176.862 176.870 -0.094 0.000 1.036 103 L CA -1.546 53.245 54.840 -0.081 0.000 0.807 103 L CB 1.987 44.029 42.059 -0.028 0.000 1.226 103 L HN 0.558 8.762 8.230 -0.043 0.000 0.433 104 G N 0.178 108.931 108.800 -0.079 0.000 2.525 104 G HA2 0.377 nan 3.960 nan 0.000 0.287 104 G HA3 0.377 nan 3.960 nan 0.000 0.287 104 G C -1.403 173.465 174.900 -0.054 0.000 1.350 104 G CA -1.409 43.646 45.100 -0.076 0.000 1.039 104 G HN 0.348 8.601 8.290 -0.061 0.000 0.513 105 P HA -0.150 nan 4.420 nan 0.000 0.217 105 P C -0.652 176.646 177.300 -0.003 0.000 1.150 105 P CA 2.120 65.196 63.100 -0.040 0.000 0.832 105 P CB -0.015 31.661 31.700 -0.040 0.000 0.787 106 D N -4.115 116.288 120.400 0.006 0.000 2.392 106 D HA -0.208 nan 4.640 nan 0.000 0.228 106 D C -0.219 176.114 176.300 0.056 0.000 1.003 106 D CA 0.041 54.057 54.000 0.027 0.000 0.917 106 D CB -0.745 40.071 40.800 0.027 0.000 0.890 106 D HN 0.103 8.454 8.370 -0.005 0.016 0.532 107 R N -4.173 116.364 120.500 0.063 0.000 3.651 107 R HA -0.537 nan 4.340 nan 0.000 0.292 107 R C -1.429 174.975 176.300 0.174 0.000 1.161 107 R CA 1.284 57.456 56.100 0.119 0.000 0.787 107 R CB -2.198 28.193 30.300 0.151 0.000 1.249 107 R HN -0.089 7.976 8.270 0.034 0.226 0.476 108 R N -2.886 117.685 120.500 0.119 0.000 2.837 108 R HA 0.276 nan 4.340 nan 0.000 0.271 108 R C -1.167 175.212 176.300 0.133 0.000 0.993 108 R CA -2.423 53.771 56.100 0.157 0.000 0.931 108 R CB 2.956 33.334 30.300 0.130 0.000 1.206 108 R HN -0.811 7.694 8.270 0.071 -0.192 0.474 109 F N 1.964 121.952 119.950 0.063 0.000 2.604 109 F HA -0.205 nan 4.527 nan 0.000 0.390 109 F C -1.041 174.777 175.800 0.031 0.000 1.053 109 F CA 2.449 60.473 58.000 0.041 0.000 1.256 109 F CB 0.370 39.391 39.000 0.035 0.000 0.996 109 F HN 0.257 8.759 8.300 0.337 0.000 0.564 110 L N 6.266 126.926 121.223 -0.938 0.000 2.666 110 L HA 0.326 nan 4.340 nan 0.000 0.184 110 L C -1.459 174.932 176.870 -0.798 0.000 1.092 110 L CA 0.642 55.125 54.840 -0.595 0.000 0.857 110 L CB 2.573 44.440 42.059 -0.320 0.000 1.281 110 L HN 0.390 7.881 8.230 -1.231 0.000 0.489 111 R N -2.536 117.380 120.500 -0.973 0.000 2.710 111 R HA 0.267 nan 4.340 nan 0.000 0.270 111 R C -2.325 173.827 176.300 -0.248 0.000 1.021 111 R CA -0.970 54.871 56.100 -0.432 0.000 0.889 111 R CB 3.817 34.057 30.300 -0.101 0.000 1.243 111 R HN -0.846 6.839 8.270 -0.975 0.000 0.464 112 G N 0.320 109.220 108.800 0.168 0.000 2.642 112 G HA2 0.825 nan 3.960 nan 0.000 0.293 112 G HA3 0.825 nan 3.960 nan 0.000 0.293 112 G C -2.121 172.902 174.900 0.206 0.000 1.341 112 G CA -0.360 44.828 45.100 0.147 0.000 0.916 112 G HN 0.099 8.540 8.290 0.252 0.000 0.474 113 Y N -5.188 115.189 120.300 0.129 0.000 2.689 113 Y HA 0.484 nan 4.550 nan 0.000 0.333 113 Y C -2.544 173.436 175.900 0.133 0.000 1.208 113 Y CA -2.132 56.028 58.100 0.100 0.000 1.055 113 Y CB 2.689 41.188 38.460 0.066 0.000 1.304 113 Y HN 0.466 8.501 8.280 -0.409 0.000 0.455 114 E N -1.090 119.338 120.200 0.381 0.000 2.478 114 E HA 0.388 nan 4.350 nan 0.000 0.293 114 E C -2.604 174.236 176.600 0.400 0.000 1.011 114 E CA 0.390 57.006 56.400 0.360 0.000 0.834 114 E CB 3.071 33.005 29.700 0.390 0.000 1.226 114 E HN 0.313 8.891 8.360 0.364 0.000 0.419 115 Q N 1.186 121.219 119.800 0.388 0.000 2.545 115 Q HA 0.673 nan 4.340 nan 0.000 0.273 115 Q C -2.181 174.013 176.000 0.322 0.000 0.975 115 Q CA -0.915 55.156 55.803 0.447 0.000 0.876 115 Q CB 3.737 32.691 28.738 0.359 0.000 1.472 115 Q HN 0.222 8.668 8.270 0.293 0.000 0.389 116 F N 0.218 120.475 119.950 0.512 0.000 2.497 116 F HA 0.839 nan 4.527 nan 0.000 0.331 116 F C -1.399 174.607 175.800 0.343 0.000 1.060 116 F CA -2.095 56.139 58.000 0.389 0.000 0.989 116 F CB 3.804 42.927 39.000 0.205 0.000 1.245 116 F HN 0.489 9.311 8.300 0.871 0.000 0.486 117 A N -1.311 121.780 122.820 0.451 0.000 2.540 117 A HA 0.530 nan 4.320 nan 0.000 0.297 117 A C -3.022 174.721 177.584 0.266 0.000 1.056 117 A CA -0.143 52.111 52.037 0.362 0.000 0.700 117 A CB 3.169 22.334 19.000 0.275 0.000 1.280 117 A HN 0.308 8.714 8.150 0.426 0.000 0.398 118 Y N 2.690 123.059 120.300 0.115 0.000 2.409 118 Y HA 0.266 nan 4.550 nan 0.000 0.339 118 Y C -0.898 175.015 175.900 0.021 0.000 1.033 118 Y CA -1.053 57.040 58.100 -0.011 0.000 1.094 118 Y CB 2.876 41.251 38.460 -0.143 0.000 1.210 118 Y HN 0.080 8.610 8.280 0.417 0.000 0.456 119 D N 8.568 128.667 120.400 -0.502 0.000 2.720 119 D HA -0.420 nan 4.640 nan 0.000 0.229 119 D C 0.109 176.376 176.300 -0.054 0.000 1.198 119 D CA 1.507 55.342 54.000 -0.276 0.000 0.639 119 D CB -1.771 38.892 40.800 -0.228 0.000 1.003 119 D HN 0.607 8.453 8.370 -0.874 0.000 0.411 120 G N -5.595 103.197 108.800 -0.013 0.000 2.249 120 G HA2 -0.451 nan 3.960 nan 0.000 0.273 120 G HA3 -0.451 nan 3.960 nan 0.000 0.273 120 G C -1.357 173.594 174.900 0.085 0.000 1.036 120 G CA 0.604 45.728 45.100 0.041 0.000 0.824 120 G HN 0.349 8.617 8.290 -0.038 0.000 0.504 121 K N -0.514 119.967 120.400 0.135 0.000 2.513 121 K HA 0.272 nan 4.320 nan 0.000 0.251 121 K C -1.802 174.939 176.600 0.236 0.000 0.939 121 K CA -1.461 54.927 56.287 0.169 0.000 0.793 121 K CB 2.935 35.541 32.500 0.177 0.000 1.241 121 K HN -0.544 7.700 8.250 0.149 0.096 0.431 122 D N 6.550 127.076 120.400 0.210 0.000 2.586 122 D HA -0.262 nan 4.640 nan 0.000 0.234 122 D C -0.867 175.620 176.300 0.313 0.000 1.132 122 D CA 2.940 57.089 54.000 0.249 0.000 0.860 122 D CB -0.198 40.713 40.800 0.184 0.000 1.159 122 D HN 0.345 8.814 8.370 0.165 0.000 0.490 123 Y N 4.285 124.730 120.300 0.243 0.000 2.808 123 Y HA 0.145 nan 4.550 nan 0.000 0.244 123 Y C -2.330 173.710 175.900 0.234 0.000 1.033 123 Y CA 1.350 59.590 58.100 0.235 0.000 1.415 123 Y CB 3.369 41.978 38.460 0.248 0.000 1.420 123 Y HN 0.263 8.833 8.280 0.483 0.000 0.484 124 L N -5.504 116.050 121.223 0.552 0.000 2.354 124 L HA 0.560 nan 4.340 nan 0.000 0.264 124 L C -2.063 175.187 176.870 0.632 0.000 1.008 124 L CA -1.323 53.797 54.840 0.468 0.000 0.819 124 L CB 3.972 46.312 42.059 0.468 0.000 1.339 124 L HN -0.807 7.893 8.230 0.784 0.000 0.420 125 T N 4.514 119.447 114.554 0.633 0.000 2.993 125 T HA 0.401 nan 4.350 nan 0.000 0.312 125 T C -2.245 172.654 174.700 0.333 0.000 1.115 125 T CA 0.088 62.499 62.100 0.518 0.000 1.027 125 T CB 3.101 72.143 68.868 0.290 0.000 1.116 125 T HN -0.196 8.404 8.240 0.599 0.000 0.464 126 L N 3.900 125.119 121.223 -0.007 0.000 2.331 126 L HA 0.261 nan 4.340 nan 0.000 0.278 126 L C -0.888 175.873 176.870 -0.181 0.000 1.106 126 L CA -0.885 53.627 54.840 -0.547 0.000 0.824 126 L CB 1.192 42.897 42.059 -0.590 0.000 1.142 126 L HN 0.297 8.641 8.230 0.190 0.000 0.443 127 N N 6.916 125.502 118.700 -0.190 0.000 2.399 127 N HA -0.073 nan 4.740 nan 0.000 0.250 127 N C 1.354 176.847 175.510 -0.028 0.000 1.272 127 N CA 0.157 53.172 53.050 -0.058 0.000 0.928 127 N CB 0.691 39.154 38.487 -0.041 0.000 1.158 127 N HN 0.351 8.537 8.380 -0.324 0.000 0.463 128 E N 0.767 120.976 120.200 0.016 0.000 2.070 128 E HA -0.353 nan 4.350 nan 0.000 0.197 128 E C 0.400 177.027 176.600 0.045 0.000 1.004 128 E CA 3.189 59.615 56.400 0.044 0.000 0.805 128 E CB -0.271 29.456 29.700 0.045 0.000 0.744 128 E HN 0.722 9.093 8.360 0.019 0.000 0.451 129 D N -5.222 115.192 120.400 0.023 0.000 2.309 129 D HA -0.204 nan 4.640 nan 0.000 0.212 129 D C 0.120 176.424 176.300 0.007 0.000 0.968 129 D CA 0.743 54.756 54.000 0.022 0.000 0.882 129 D CB -0.142 40.666 40.800 0.012 0.000 0.918 129 D HN -0.036 8.343 8.370 0.015 0.000 0.503 130 L N -5.364 115.847 121.223 -0.021 0.000 4.089 130 L HA -0.418 nan 4.340 nan 0.000 0.408 130 L C -0.753 176.079 176.870 -0.063 0.000 1.184 130 L CA 0.729 55.538 54.840 -0.051 0.000 0.947 130 L CB -2.423 39.638 42.059 0.004 0.000 2.066 130 L HN -0.248 7.770 8.230 -0.030 0.193 0.851 131 R N -4.057 116.404 120.500 -0.066 0.000 2.541 131 R HA 0.119 nan 4.340 nan 0.000 0.332 131 R C -1.324 174.961 176.300 -0.025 0.000 0.951 131 R CA -0.574 55.510 56.100 -0.027 0.000 1.136 131 R CB 2.160 32.462 30.300 0.003 0.000 1.449 131 R HN -0.455 7.900 8.270 -0.069 -0.126 0.531 132 S N -1.754 113.887 115.700 -0.099 0.000 2.556 132 S HA 0.251 nan 4.470 nan 0.000 0.271 132 S C -2.082 172.425 174.600 -0.154 0.000 1.135 132 S CA -1.573 56.607 58.200 -0.033 0.000 0.858 132 S CB 2.497 65.713 63.200 0.027 0.000 1.114 132 S HN -0.617 7.599 8.310 -0.158 0.000 0.468 133 W N 1.322 122.675 121.300 0.088 0.000 2.492 133 W HA 0.453 nan 4.660 nan 0.000 0.373 133 W C -0.066 176.500 176.519 0.077 0.000 1.323 133 W CA -0.477 56.931 57.345 0.104 0.000 1.406 133 W CB 1.746 31.267 29.460 0.102 0.000 1.398 133 W HN -0.301 8.260 8.180 0.364 -0.163 0.671 134 T N 1.425 116.211 114.554 0.386 0.000 3.578 134 T HA 0.179 nan 4.350 nan 0.000 0.329 134 T C -1.364 173.434 174.700 0.163 0.000 0.913 134 T CA 0.150 62.374 62.100 0.208 0.000 1.029 134 T CB 1.222 70.178 68.868 0.147 0.000 1.045 134 T HN -0.065 8.516 8.240 0.568 0.000 0.460 135 A N 6.346 129.209 122.820 0.071 0.000 2.511 135 A HA 0.291 nan 4.320 nan 0.000 0.242 135 A C -0.430 177.138 177.584 -0.027 0.000 1.069 135 A CA 0.867 52.879 52.037 -0.042 0.000 0.763 135 A CB 0.670 19.613 19.000 -0.096 0.000 1.001 135 A HN 0.158 8.529 8.150 0.069 -0.180 0.498 136 V N 1.493 121.369 119.914 -0.063 0.000 2.666 136 V HA 0.156 nan 4.120 nan 0.000 0.306 136 V C -2.145 173.933 176.094 -0.027 0.000 1.156 136 V CA -0.400 61.900 62.300 0.001 0.000 1.274 136 V CB -0.287 31.581 31.823 0.075 0.000 1.536 136 V HN 0.328 8.419 8.190 -0.165 0.000 0.640 137 D N 0.748 121.103 120.400 -0.076 0.000 3.058 137 D HA -0.081 nan 4.640 nan 0.000 0.275 137 D C -0.633 175.597 176.300 -0.116 0.000 1.089 137 D CA 0.113 54.075 54.000 -0.063 0.000 0.722 137 D CB 1.747 42.516 40.800 -0.051 0.000 1.454 137 D HN -0.698 7.551 8.370 -0.087 0.070 0.453 138 T N 0.461 114.955 114.554 -0.100 0.000 3.088 138 T HA 0.082 nan 4.350 nan 0.000 0.259 138 T C 0.210 174.789 174.700 -0.202 0.000 1.122 138 T CA 1.481 63.502 62.100 -0.131 0.000 1.095 138 T CB -0.156 68.649 68.868 -0.106 0.000 0.930 138 T HN 0.183 8.384 8.240 -0.065 0.000 0.508 139 A N -0.013 122.666 122.820 -0.235 0.000 1.898 139 A HA -0.065 nan 4.320 nan 0.000 0.214 139 A C 1.149 178.581 177.584 -0.254 0.000 1.183 139 A CA 2.549 54.408 52.037 -0.298 0.000 0.622 139 A CB -0.151 18.634 19.000 -0.357 0.000 0.824 139 A HN 0.042 8.388 8.150 -0.185 -0.307 0.444 140 A N -2.792 119.797 122.820 -0.385 0.000 2.225 140 A HA -0.256 nan 4.320 nan 0.000 0.215 140 A C 1.761 179.200 177.584 -0.243 0.000 1.164 140 A CA 2.184 53.915 52.037 -0.510 0.000 0.710 140 A CB -1.162 17.298 19.000 -0.900 0.000 0.780 140 A HN 0.276 8.182 8.150 -0.408 0.000 0.473 141 Q N -2.087 117.585 119.800 -0.214 0.000 2.112 141 Q HA -0.370 nan 4.340 nan 0.000 0.206 141 Q C 2.445 178.356 176.000 -0.148 0.000 0.987 141 Q CA 3.228 58.938 55.803 -0.156 0.000 0.858 141 Q CB -0.632 28.012 28.738 -0.157 0.000 0.905 141 Q HN -0.378 7.558 8.270 -0.237 0.192 0.420 142 I N -0.537 119.905 120.570 -0.213 0.000 2.133 142 I HA -0.433 nan 4.170 nan 0.000 0.238 142 I C 1.694 177.746 176.117 -0.108 0.000 1.074 142 I CA 3.035 64.213 61.300 -0.203 0.000 1.342 142 I CB -0.381 37.388 38.000 -0.384 0.000 1.053 142 I HN -0.640 7.386 8.210 -0.278 0.017 0.404 143 S N -0.217 115.457 115.700 -0.043 0.000 2.407 143 S HA -0.478 nan 4.470 nan 0.000 0.235 143 S C 2.128 176.662 174.600 -0.110 0.000 1.036 143 S CA 3.458 61.652 58.200 -0.011 0.000 1.013 143 S CB -0.536 62.748 63.200 0.139 0.000 0.820 143 S HN -0.120 8.163 8.310 -0.045 0.000 0.476 144 E N 1.483 121.632 120.200 -0.084 0.000 2.007 144 E HA -0.391 nan 4.350 nan 0.000 0.194 144 E C 2.030 178.610 176.600 -0.033 0.000 0.999 144 E CA 3.232 59.607 56.400 -0.042 0.000 0.811 144 E CB -0.178 29.526 29.700 0.006 0.000 0.762 144 E HN -0.042 8.036 8.360 -0.088 0.230 0.450 145 Q N -1.511 118.269 119.800 -0.033 0.000 2.096 145 Q HA -0.365 nan 4.340 nan 0.000 0.204 145 Q C 2.361 178.340 176.000 -0.035 0.000 0.982 145 Q CA 2.681 58.472 55.803 -0.020 0.000 0.850 145 Q CB -0.395 28.324 28.738 -0.031 0.000 0.901 145 Q HN -0.538 7.704 8.270 -0.047 0.000 0.422 146 K N 0.274 120.636 120.400 -0.063 0.000 2.034 146 K HA -0.442 nan 4.320 nan 0.000 0.214 146 K C 2.467 179.016 176.600 -0.086 0.000 1.051 146 K CA 3.496 59.740 56.287 -0.071 0.000 0.931 146 K CB -0.180 32.272 32.500 -0.081 0.000 0.715 146 K HN 0.172 8.369 8.250 -0.069 0.011 0.446 147 S N -0.721 114.891 115.700 -0.146 0.000 2.383 147 S HA -0.316 nan 4.470 nan 0.000 0.227 147 S C 2.176 176.769 174.600 -0.012 0.000 1.026 147 S CA 3.283 61.371 58.200 -0.186 0.000 0.981 147 S CB -0.213 62.664 63.200 -0.539 0.000 0.818 147 S HN -0.409 7.803 8.310 -0.170 -0.003 0.472 148 N N 0.806 119.531 118.700 0.042 0.000 2.381 148 N HA -0.210 nan 4.740 nan 0.000 0.182 148 N C 1.077 176.624 175.510 0.061 0.000 1.025 148 N CA 2.640 55.757 53.050 0.113 0.000 0.888 148 N CB -0.170 38.388 38.487 0.118 0.000 0.965 148 N HN -0.233 8.056 8.380 0.003 0.093 0.438 149 D N 0.016 120.429 120.400 0.022 0.000 2.149 149 D HA -0.025 nan 4.640 nan 0.000 0.206 149 D C 1.145 177.449 176.300 0.007 0.000 0.967 149 D CA 2.051 56.056 54.000 0.009 0.000 0.848 149 D CB -0.242 40.554 40.800 -0.007 0.000 0.998 149 D HN 0.028 8.266 8.370 0.004 0.135 0.474 150 A N -1.695 121.125 122.820 0.000 0.000 2.172 150 A HA -0.134 nan 4.320 nan 0.000 0.216 150 A C 0.240 177.834 177.584 0.017 0.000 1.154 150 A CA 0.656 52.693 52.037 0.001 0.000 0.701 150 A CB -0.110 18.884 19.000 -0.010 0.000 0.789 150 A HN -0.451 7.693 8.150 -0.010 0.000 0.465 151 S N -3.613 112.114 115.700 0.045 0.000 3.641 151 S HA -0.274 nan 4.470 nan 0.000 0.346 151 S C 1.304 175.969 174.600 0.109 0.000 1.074 151 S CA 0.734 58.972 58.200 0.064 0.000 1.026 151 S CB -0.484 62.713 63.200 -0.004 0.000 0.908 151 S HN -0.443 7.792 8.310 0.051 0.105 0.479 152 E N 0.083 120.410 120.200 0.211 0.000 2.085 152 E HA -0.365 nan 4.350 nan 0.000 0.194 152 E C 1.443 178.371 176.600 0.547 0.000 0.994 152 E CA 3.139 59.769 56.400 0.385 0.000 0.801 152 E CB -0.298 29.540 29.700 0.229 0.000 0.743 152 E HN -0.286 8.152 8.360 0.156 0.015 0.453 153 A N -1.718 121.482 122.820 0.633 0.000 1.958 153 A HA -0.328 nan 4.320 nan 0.000 0.221 153 A C 2.272 180.033 177.584 0.295 0.000 1.178 153 A CA 3.033 55.374 52.037 0.506 0.000 0.642 153 A CB -0.909 18.281 19.000 0.317 0.000 0.816 153 A HN 0.229 8.767 8.150 0.648 0.000 0.453 154 E N -1.523 118.813 120.200 0.227 0.000 2.013 154 E HA -0.350 nan 4.350 nan 0.000 0.202 154 E C 2.235 178.964 176.600 0.214 0.000 1.018 154 E CA 2.949 59.427 56.400 0.129 0.000 0.834 154 E CB -0.563 29.136 29.700 -0.003 0.000 0.770 154 E HN -0.392 7.965 8.360 0.213 0.131 0.459 155 H N -3.148 115.994 119.070 0.119 0.000 2.524 155 H HA 0.005 nan 4.556 nan 0.000 0.282 155 H C 2.319 177.745 175.328 0.162 0.000 1.016 155 H CA 0.631 56.751 56.048 0.119 0.000 1.270 155 H CB -1.606 28.214 29.762 0.098 0.000 1.394 155 H HN -0.468 7.950 8.280 0.230 0.000 0.568 156 Q N 0.552 120.582 119.800 0.384 0.000 2.084 156 Q HA -0.373 nan 4.340 nan 0.000 0.202 156 Q C 2.231 178.383 176.000 0.253 0.000 0.978 156 Q CA 3.187 59.167 55.803 0.294 0.000 0.844 156 Q CB -0.756 28.209 28.738 0.379 0.000 0.898 156 Q HN -0.246 8.309 8.270 0.528 0.032 0.426 157 R N -0.299 120.316 120.500 0.192 0.000 2.096 157 R HA -0.346 nan 4.340 nan 0.000 0.235 157 R C 1.865 178.210 176.300 0.075 0.000 1.127 157 R CA 3.268 59.427 56.100 0.098 0.000 0.968 157 R CB -0.245 30.088 30.300 0.054 0.000 0.861 157 R HN -0.202 8.202 8.270 0.215 -0.005 0.440 158 A N -0.620 122.278 122.820 0.131 0.000 1.858 158 A HA -0.297 nan 4.320 nan 0.000 0.216 158 A C 1.655 179.308 177.584 0.115 0.000 1.190 158 A CA 2.954 55.056 52.037 0.108 0.000 0.617 158 A CB -1.192 17.902 19.000 0.157 0.000 0.827 158 A HN -0.524 7.614 8.150 0.183 0.122 0.443 159 Y N -0.166 120.168 120.300 0.057 0.000 2.070 159 Y HA -0.471 nan 4.550 nan 0.000 0.280 159 Y C 1.806 177.742 175.900 0.059 0.000 1.148 159 Y CA 3.362 61.490 58.100 0.046 0.000 1.125 159 Y CB -0.076 38.385 38.460 0.001 0.000 0.975 159 Y HN -0.008 8.457 8.280 0.307 0.000 0.492 160 L N -2.783 118.404 121.223 -0.061 0.000 1.990 160 L HA -0.568 nan 4.340 nan 0.000 0.213 160 L C 2.595 179.398 176.870 -0.112 0.000 1.072 160 L CA 3.237 58.004 54.840 -0.122 0.000 0.755 160 L CB -0.377 41.729 42.059 0.079 0.000 0.889 160 L HN -0.001 8.367 8.230 0.231 0.000 0.432 161 E N -3.500 116.593 120.200 -0.179 0.000 2.107 161 E HA -0.344 nan 4.350 nan 0.000 0.191 161 E C 1.125 177.621 176.600 -0.172 0.000 0.982 161 E CA 2.672 58.857 56.400 -0.358 0.000 0.809 161 E CB 0.238 29.682 29.700 -0.426 0.000 0.756 161 E HN -0.057 8.233 8.360 -0.117 0.000 0.459 162 D N -3.615 116.734 120.400 -0.085 0.000 2.999 162 D HA 0.282 nan 4.640 nan 0.000 0.273 162 D C 1.867 178.185 176.300 0.029 0.000 1.485 162 D CA 1.470 55.462 54.000 -0.014 0.000 1.101 162 D CB 0.810 41.616 40.800 0.011 0.000 1.109 162 D HN -0.107 8.215 8.370 -0.080 0.000 0.368 163 T N 4.701 119.285 114.554 0.051 0.000 2.594 163 T HA -0.420 nan 4.350 nan 0.000 0.266 163 T C 1.800 176.580 174.700 0.133 0.000 1.070 163 T CA 4.758 66.952 62.100 0.158 0.000 1.166 163 T CB -0.559 68.424 68.868 0.192 0.000 0.862 163 T HN 0.006 8.277 8.240 0.052 0.000 0.436 164 c N 2.236 120.694 118.600 -0.237 0.000 2.398 164 c HA -0.344 nan 4.570 nan 0.000 0.276 164 c C 1.874 176.031 174.090 0.111 0.000 1.222 164 c CA 4.583 60.803 56.329 -0.183 0.000 1.746 164 c CB -1.619 40.630 42.510 -0.434 0.000 2.039 164 c HN 0.254 8.090 8.230 -0.477 0.108 0.470 165 V N 0.560 120.540 119.914 0.111 0.000 2.223 165 V HA -0.492 nan 4.120 nan 0.000 0.244 165 V C 1.744 177.993 176.094 0.258 0.000 1.045 165 V CA 4.363 66.777 62.300 0.189 0.000 1.000 165 V CB -0.581 31.380 31.823 0.231 0.000 0.635 165 V HN -0.574 7.646 8.190 0.049 0.000 0.445 166 E N -0.371 119.948 120.200 0.199 0.000 2.086 166 E HA -0.494 nan 4.350 nan 0.000 0.205 166 E C 1.978 178.563 176.600 -0.026 0.000 1.027 166 E CA 3.591 60.038 56.400 0.078 0.000 0.830 166 E CB -0.090 29.597 29.700 -0.022 0.000 0.751 166 E HN -0.300 8.153 8.360 0.155 0.000 0.456 167 W N -2.352 118.960 121.300 0.020 0.000 2.388 167 W HA -0.249 nan 4.660 nan 0.000 0.294 167 W C 2.309 178.716 176.519 -0.185 0.000 1.212 167 W CA 3.396 60.657 57.345 -0.140 0.000 1.271 167 W CB -0.016 29.442 29.460 -0.004 0.000 1.126 167 W HN -0.032 8.381 8.180 0.385 -0.002 0.535 168 L N -0.050 121.340 121.223 0.278 0.000 2.013 168 L HA -0.530 nan 4.340 nan 0.000 0.212 168 L C 1.583 178.473 176.870 0.033 0.000 1.073 168 L CA 3.469 58.450 54.840 0.236 0.000 0.753 168 L CB -0.753 41.359 42.059 0.089 0.000 0.890 168 L HN -0.018 8.302 8.230 0.303 0.091 0.432 169 H N -1.595 117.474 119.070 -0.002 0.000 2.265 169 H HA -0.504 nan 4.556 nan 0.000 0.295 169 H C 2.388 177.640 175.328 -0.127 0.000 1.084 169 H CA 4.886 60.894 56.048 -0.067 0.000 1.261 169 H CB -0.287 29.422 29.762 -0.089 0.000 1.360 169 H HN -0.210 8.093 8.280 0.038 0.000 0.487 170 K N -0.660 119.672 120.400 -0.113 0.000 2.059 170 K HA -0.484 nan 4.320 nan 0.000 0.212 170 K C 2.532 179.064 176.600 -0.114 0.000 1.050 170 K CA 3.647 59.792 56.287 -0.237 0.000 0.927 170 K CB -0.189 31.986 32.500 -0.541 0.000 0.714 170 K HN -0.650 7.517 8.250 -0.138 0.000 0.447 171 Y N -1.624 118.718 120.300 0.070 0.000 2.181 171 Y HA -0.335 nan 4.550 nan 0.000 0.288 171 Y C 2.654 178.447 175.900 -0.177 0.000 1.146 171 Y CA 2.409 60.545 58.100 0.061 0.000 1.164 171 Y CB -0.591 37.885 38.460 0.027 0.000 0.982 171 Y HN -0.190 7.860 8.280 -0.244 0.083 0.515 172 L N -2.158 119.034 121.223 -0.052 0.000 2.042 172 L HA -0.511 nan 4.340 nan 0.000 0.210 172 L C 1.522 178.272 176.870 -0.199 0.000 1.076 172 L CA 3.119 57.834 54.840 -0.208 0.000 0.749 172 L CB -0.479 41.453 42.059 -0.213 0.000 0.893 172 L HN -0.109 8.035 8.230 -0.001 0.085 0.432 173 E N -2.003 118.131 120.200 -0.110 0.000 2.015 173 E HA -0.285 nan 4.350 nan 0.000 0.191 173 E C 2.866 179.413 176.600 -0.089 0.000 0.991 173 E CA 2.906 59.253 56.400 -0.088 0.000 0.802 173 E CB 0.091 29.758 29.700 -0.055 0.000 0.759 173 E HN -0.502 7.724 8.360 -0.073 0.091 0.447 174 K N -1.966 118.421 120.400 -0.022 0.000 2.362 174 K HA -0.266 nan 4.320 nan 0.000 0.202 174 K C 1.468 178.054 176.600 -0.023 0.000 1.045 174 K CA 2.212 58.547 56.287 0.080 0.000 0.936 174 K CB -0.242 32.428 32.500 0.284 0.000 0.747 174 K HN 0.069 8.318 8.250 -0.001 0.000 0.467 175 G N -3.441 105.105 108.800 -0.425 0.000 3.979 175 G HA2 0.319 nan 3.960 nan 0.000 0.287 175 G HA3 0.319 nan 3.960 nan 0.000 0.287 175 G C -0.713 173.809 174.900 -0.630 0.000 1.011 175 G CA -0.753 43.771 45.100 -0.959 0.000 0.818 175 G HN -0.296 7.597 8.290 -0.377 0.171 0.470 176 K N 2.386 122.578 120.400 -0.347 0.000 2.077 176 K HA -0.436 nan 4.320 nan 0.000 0.213 176 K C 1.461 177.956 176.600 -0.175 0.000 1.051 176 K CA 4.005 60.157 56.287 -0.225 0.000 0.929 176 K CB -0.248 32.172 32.500 -0.132 0.000 0.715 176 K HN -0.101 7.867 8.250 -0.275 0.117 0.451 177 E N -3.542 116.563 120.200 -0.158 0.000 2.233 177 E HA -0.287 nan 4.350 nan 0.000 0.199 177 E C 1.468 178.012 176.600 -0.093 0.000 1.004 177 E CA 2.456 58.794 56.400 -0.103 0.000 0.819 177 E CB -0.466 29.183 29.700 -0.085 0.000 0.738 177 E HN 0.484 8.739 8.360 -0.164 0.007 0.478 178 T N -1.813 112.631 114.554 -0.183 0.000 3.138 178 T HA 0.114 nan 4.350 nan 0.000 0.245 178 T C 2.114 176.713 174.700 -0.168 0.000 0.982 178 T CA 1.461 63.471 62.100 -0.150 0.000 1.134 178 T CB 1.234 69.978 68.868 -0.206 0.000 1.032 178 T HN 0.054 7.930 8.240 -0.299 0.184 0.442 179 L N -0.213 120.843 121.223 -0.277 0.000 2.191 179 L HA -0.176 nan 4.340 nan 0.000 0.212 179 L C 1.449 178.297 176.870 -0.036 0.000 1.103 179 L CA 3.035 57.772 54.840 -0.171 0.000 0.769 179 L CB -0.107 41.752 42.059 -0.334 0.000 0.908 179 L HN 0.139 8.102 8.230 -0.444 0.000 0.438 180 L N -6.594 114.594 121.223 -0.058 0.000 2.554 180 L HA 0.002 nan 4.340 nan 0.000 0.225 180 L C -0.351 176.576 176.870 0.096 0.000 1.104 180 L CA -0.640 54.211 54.840 0.018 0.000 0.866 180 L CB 0.308 42.351 42.059 -0.028 0.000 1.047 180 L HN -0.435 7.591 8.230 -0.118 0.134 0.468 181 H N 0.944 120.024 119.070 0.016 0.000 2.742 181 H HA -0.065 nan 4.556 nan 0.000 0.302 181 H C -1.026 174.383 175.328 0.135 0.000 1.069 181 H CA -0.170 55.906 56.048 0.047 0.000 1.446 181 H CB -0.037 29.727 29.762 0.003 0.000 1.462 181 H HN -0.946 7.300 8.280 0.132 0.113 0.499 182 L N 7.291 128.343 121.223 -0.284 0.000 2.305 182 L HA 0.056 nan 4.340 nan 0.000 0.281 182 L C -0.436 176.199 176.870 -0.391 0.000 1.085 182 L CA -0.243 54.488 54.840 -0.182 0.000 0.813 182 L CB 0.986 43.044 42.059 -0.003 0.000 1.157 182 L HN 0.330 8.529 8.230 -0.052 0.000 0.436 183 E N 5.379 125.527 120.200 -0.086 0.000 2.255 183 E HA 0.488 nan 4.350 nan 0.000 0.245 183 E C -2.255 174.462 176.600 0.196 0.000 0.909 183 E CA -4.044 52.376 56.400 0.033 0.000 0.747 183 E CB 1.739 31.500 29.700 0.103 0.000 1.215 183 E HN 0.202 8.662 8.360 0.167 0.000 0.424 184 P HA 0.184 nan 4.420 nan 0.000 0.269 184 P C -2.118 175.202 177.300 0.034 0.000 1.215 184 P CA -1.333 61.824 63.100 0.096 0.000 0.780 184 P CB -0.815 30.951 31.700 0.109 0.000 0.898 185 P HA 0.150 nan 4.420 nan 0.000 0.279 185 P C -1.500 175.821 177.300 0.035 0.000 1.239 185 P CA -0.921 62.166 63.100 -0.021 0.000 0.789 185 P CB 0.703 32.226 31.700 -0.296 0.000 0.933 186 K N 3.831 124.295 120.400 0.106 0.000 2.276 186 K HA 0.282 nan 4.320 nan 0.000 0.285 186 K C -0.205 176.464 176.600 0.115 0.000 1.062 186 K CA -1.064 55.294 56.287 0.120 0.000 0.918 186 K CB 0.493 33.083 32.500 0.150 0.000 1.055 186 K HN 0.035 8.380 8.250 0.159 0.000 0.477 187 T N 5.145 119.763 114.554 0.107 0.000 2.952 187 T HA 0.702 nan 4.350 nan 0.000 0.286 187 T C -1.367 173.443 174.700 0.184 0.000 1.024 187 T CA -1.281 60.858 62.100 0.065 0.000 1.029 187 T CB 1.689 70.573 68.868 0.027 0.000 1.094 187 T HN 0.309 8.614 8.240 0.107 0.000 0.515 188 H N -1.360 117.796 119.070 0.144 0.000 2.895 188 H HA 0.111 nan 4.556 nan 0.000 0.254 188 H C -2.617 172.873 175.328 0.271 0.000 1.361 188 H CA -0.068 56.077 56.048 0.162 0.000 1.396 188 H CB 0.528 30.351 29.762 0.102 0.000 1.848 188 H HN 0.105 8.371 8.280 -0.022 0.000 0.468 189 V N 0.194 120.376 119.914 0.447 0.000 2.769 189 V HA 0.569 nan 4.120 nan 0.000 0.312 189 V C -0.258 176.099 176.094 0.439 0.000 1.058 189 V CA -1.386 61.185 62.300 0.451 0.000 0.952 189 V CB 2.037 34.130 31.823 0.450 0.000 1.019 189 V HN 0.343 8.793 8.190 0.433 0.000 0.445 190 T N 1.486 116.254 114.554 0.357 0.000 2.893 190 T HA 0.419 nan 4.350 nan 0.000 0.293 190 T C -1.695 172.884 174.700 -0.202 0.000 1.027 190 T CA -1.604 60.574 62.100 0.130 0.000 0.988 190 T CB 2.874 71.908 68.868 0.276 0.000 1.043 190 T HN 0.181 8.658 8.240 0.394 0.000 0.461 191 H N 4.383 123.097 119.070 -0.592 0.000 2.488 191 H HA 0.488 nan 4.556 nan 0.000 0.322 191 H C -1.396 173.482 175.328 -0.750 0.000 1.078 191 H CA -1.241 54.364 56.048 -0.737 0.000 1.260 191 H CB 0.755 29.911 29.762 -1.009 0.000 1.425 191 H HN 0.338 8.446 8.280 -0.287 0.000 0.471 192 H N 6.296 125.140 119.070 -0.375 0.000 2.917 192 H HA 0.304 nan 4.556 nan 0.000 0.279 192 H C -1.841 173.370 175.328 -0.195 0.000 1.211 192 H CA -2.495 53.450 56.048 -0.171 0.000 1.534 192 H CB 1.169 30.840 29.762 -0.151 0.000 1.581 192 H HN 0.407 8.304 8.280 -0.638 0.000 0.510 193 P HA 0.000 nan 4.420 nan 0.000 0.268 193 P C -1.251 176.058 177.300 0.014 0.000 1.204 193 P CA 0.512 63.627 63.100 0.025 0.000 0.768 193 P CB 0.760 32.518 31.700 0.096 0.000 0.842 194 I N 4.009 124.577 120.570 -0.004 0.000 2.962 194 I HA 0.002 nan 4.170 nan 0.000 0.246 194 I C 0.678 176.811 176.117 0.027 0.000 1.091 194 I CA 0.802 62.101 61.300 -0.001 0.000 1.469 194 I CB 0.827 38.811 38.000 -0.026 0.000 1.324 194 I HN 0.443 8.532 8.210 -0.017 0.110 0.461 195 S N -0.698 115.034 115.700 0.053 0.000 2.823 195 S HA 0.254 nan 4.470 nan 0.000 0.316 195 S C -0.568 174.125 174.600 0.155 0.000 1.116 195 S CA -1.291 56.976 58.200 0.111 0.000 0.911 195 S CB 2.277 65.550 63.200 0.121 0.000 1.276 195 S HN -0.685 7.653 8.310 0.046 0.000 0.565 196 D N -2.954 117.592 120.400 0.245 0.000 2.371 196 D HA 0.038 nan 4.640 nan 0.000 0.221 196 D C 0.344 176.566 176.300 -0.130 0.000 0.986 196 D CA 1.978 55.989 54.000 0.018 0.000 0.899 196 D CB -0.104 40.616 40.800 -0.132 0.000 0.902 196 D HN 0.424 9.009 8.370 0.358 0.000 0.530 197 H N -3.668 115.406 119.070 0.006 0.000 2.855 197 H HA 0.270 nan 4.556 nan 0.000 0.259 197 H C -0.196 175.127 175.328 -0.010 0.000 0.972 197 H CA -0.242 55.808 56.048 0.003 0.000 1.213 197 H CB 1.743 31.505 29.762 0.000 0.000 1.451 197 H HN -0.606 7.942 8.280 0.573 0.076 0.484 198 E N -1.968 118.297 120.200 0.108 0.000 2.392 198 E HA 0.757 nan 4.350 nan 0.000 0.269 198 E C -2.100 174.473 176.600 -0.044 0.000 0.924 198 E CA -1.314 55.090 56.400 0.007 0.000 0.784 198 E CB 4.771 34.459 29.700 -0.020 0.000 1.292 198 E HN -0.613 7.828 8.360 0.135 0.000 0.447 199 A N -0.576 122.156 122.820 -0.147 0.000 2.609 199 A HA 0.722 nan 4.320 nan 0.000 0.291 199 A C -2.351 175.011 177.584 -0.371 0.000 1.096 199 A CA -0.798 51.074 52.037 -0.275 0.000 0.684 199 A CB 3.898 22.647 19.000 -0.418 0.000 1.282 199 A HN 0.444 8.493 8.150 -0.168 0.000 0.412 200 T N 1.053 115.365 114.554 -0.404 0.000 2.807 200 T HA 0.748 nan 4.350 nan 0.000 0.279 200 T C -1.154 173.321 174.700 -0.374 0.000 0.993 200 T CA -0.336 61.562 62.100 -0.336 0.000 0.970 200 T CB 0.960 69.707 68.868 -0.202 0.000 0.950 200 T HN 0.280 8.135 8.240 -0.418 0.134 0.441 201 L N 5.678 126.662 121.223 -0.399 0.000 2.282 201 L HA 0.623 nan 4.340 nan 0.000 0.288 201 L C -1.929 174.952 176.870 0.018 0.000 1.033 201 L CA -0.879 53.801 54.840 -0.266 0.000 0.807 201 L CB 1.727 43.493 42.059 -0.487 0.000 1.209 201 L HN 0.876 8.819 8.230 -0.479 0.000 0.423 202 R N 4.481 125.098 120.500 0.194 0.000 2.371 202 R HA 0.502 nan 4.340 nan 0.000 0.312 202 R C -1.702 174.734 176.300 0.228 0.000 0.980 202 R CA -1.469 54.700 56.100 0.115 0.000 0.867 202 R CB 2.050 32.227 30.300 -0.204 0.000 1.163 202 R HN 0.260 8.644 8.270 0.191 0.000 0.492 203 c N 8.393 127.149 118.600 0.260 0.000 2.373 203 c HA 0.400 nan 4.570 nan 0.000 0.354 203 c C -0.988 173.085 174.090 -0.028 0.000 1.249 203 c CA -0.928 55.426 56.329 0.043 0.000 1.784 203 c CB -0.658 41.620 42.510 -0.386 0.000 2.408 203 c HN 0.875 9.395 8.230 0.484 0.000 0.542 204 W N 7.719 128.969 121.300 -0.083 0.000 2.509 204 W HA 0.497 nan 4.660 nan 0.000 0.351 204 W C -1.871 174.558 176.519 -0.149 0.000 1.107 204 W CA -1.423 55.854 57.345 -0.112 0.000 1.264 204 W CB 2.702 31.945 29.460 -0.362 0.000 1.312 204 W HN 0.804 9.149 8.180 0.274 0.000 0.608 205 A N -0.352 122.629 122.820 0.268 0.000 2.476 205 A HA 0.785 nan 4.320 nan 0.000 0.280 205 A C -2.478 175.338 177.584 0.387 0.000 1.081 205 A CA -0.316 51.810 52.037 0.148 0.000 0.753 205 A CB 1.724 20.682 19.000 -0.071 0.000 1.248 205 A HN 0.389 8.802 8.150 0.439 0.000 0.424 206 L N 1.555 122.983 121.223 0.342 0.000 2.279 206 L HA 0.537 nan 4.340 nan 0.000 0.262 206 L C 0.969 178.063 176.870 0.373 0.000 1.019 206 L CA -2.248 52.819 54.840 0.379 0.000 0.823 206 L CB 2.293 44.503 42.059 0.251 0.000 1.358 206 L HN 0.673 9.038 8.230 0.225 0.000 0.432 207 G N -0.628 108.301 108.800 0.217 0.000 2.422 207 G HA2 -0.414 nan 3.960 nan 0.000 0.301 207 G HA3 -0.414 nan 3.960 nan 0.000 0.301 207 G C -0.593 174.421 174.900 0.190 0.000 0.981 207 G CA 1.060 46.234 45.100 0.124 0.000 0.994 207 G HN 0.517 8.907 8.290 0.167 0.000 0.514 208 F N -3.817 116.193 119.950 0.100 0.000 2.461 208 F HA 1.008 nan 4.527 nan 0.000 0.332 208 F C -2.489 173.502 175.800 0.319 0.000 1.073 208 F CA -3.609 54.431 58.000 0.066 0.000 1.017 208 F CB 1.977 40.829 39.000 -0.246 0.000 1.301 208 F HN -0.540 7.715 8.300 -0.075 0.000 0.492 209 Y N -1.750 118.810 120.300 0.434 0.000 2.457 209 Y HA 0.297 nan 4.550 nan 0.000 0.322 209 Y C -3.056 173.110 175.900 0.443 0.000 1.218 209 Y CA -1.268 57.088 58.100 0.426 0.000 1.116 209 Y CB 3.013 41.618 38.460 0.242 0.000 1.335 209 Y HN 0.150 8.792 8.280 0.604 0.000 0.452 210 P HA 0.144 nan 4.420 nan 0.000 0.275 210 P C -1.245 175.991 177.300 -0.108 0.000 1.270 210 P CA -0.509 62.113 63.100 -0.798 0.000 0.791 210 P CB 1.369 32.677 31.700 -0.654 0.000 1.089 211 A N -2.926 119.649 122.820 -0.409 0.000 2.067 211 A HA -0.164 nan 4.320 nan 0.000 0.219 211 A C 0.304 177.846 177.584 -0.072 0.000 1.158 211 A CA 1.322 53.059 52.037 -0.499 0.000 0.661 211 A CB 0.249 18.480 19.000 -1.280 0.000 0.801 211 A HN 0.317 8.457 8.150 -0.568 -0.331 0.452 212 E N -1.749 118.393 120.200 -0.097 0.000 2.417 212 E HA -0.150 nan 4.350 nan 0.000 0.261 212 E C -1.512 175.116 176.600 0.047 0.000 1.000 212 E CA 0.694 57.055 56.400 -0.064 0.000 0.919 212 E CB 0.256 29.879 29.700 -0.130 0.000 0.955 212 E HN -0.199 8.018 8.360 -0.180 0.035 0.455 213 I N 2.250 122.834 120.570 0.024 0.000 3.099 213 I HA 0.380 nan 4.170 nan 0.000 0.308 213 I C -1.746 174.334 176.117 -0.061 0.000 1.405 213 I CA -1.091 60.205 61.300 -0.007 0.000 0.953 213 I CB 3.544 41.467 38.000 -0.129 0.000 1.324 213 I HN -0.182 8.020 8.210 -0.013 0.000 0.495 214 T N 5.643 120.145 114.554 -0.086 0.000 2.991 214 T HA 0.464 nan 4.350 nan 0.000 0.303 214 T C -1.847 172.798 174.700 -0.092 0.000 1.015 214 T CA -0.003 62.051 62.100 -0.077 0.000 1.007 214 T CB 1.995 70.830 68.868 -0.055 0.000 1.034 214 T HN 0.057 8.238 8.240 -0.097 0.000 0.446 215 L N 4.314 125.482 121.223 -0.092 0.000 2.341 215 L HA 0.782 nan 4.340 nan 0.000 0.278 215 L C -0.668 176.149 176.870 -0.089 0.000 1.005 215 L CA -0.791 53.977 54.840 -0.119 0.000 0.818 215 L CB 2.231 44.206 42.059 -0.139 0.000 1.259 215 L HN 0.351 8.534 8.230 -0.079 0.000 0.418 216 T N 4.171 118.665 114.554 -0.099 0.000 3.011 216 T HA 0.373 nan 4.350 nan 0.000 0.303 216 T C -1.676 173.031 174.700 0.012 0.000 0.997 216 T CA -0.336 61.748 62.100 -0.027 0.000 1.007 216 T CB 2.096 70.938 68.868 -0.044 0.000 1.017 216 T HN 0.331 8.497 8.240 -0.122 0.000 0.443 217 W N 5.806 127.173 121.300 0.111 0.000 2.351 217 W HA 0.319 nan 4.660 nan 0.000 0.311 217 W C -1.806 174.805 176.519 0.152 0.000 1.168 217 W CA -1.046 56.399 57.345 0.166 0.000 1.200 217 W CB 1.431 31.000 29.460 0.183 0.000 1.221 217 W HN 0.542 8.916 8.180 0.323 0.000 0.519 218 Q N 0.681 120.769 119.800 0.479 0.000 2.320 218 Q HA 0.553 nan 4.340 nan 0.000 0.272 218 Q C -1.977 174.115 176.000 0.154 0.000 1.023 218 Q CA -1.417 54.531 55.803 0.241 0.000 0.855 218 Q CB 3.788 32.537 28.738 0.020 0.000 1.367 218 Q HN 0.355 9.013 8.270 0.646 0.000 0.406 219 Q N 1.450 121.225 119.800 -0.040 0.000 2.256 219 Q HA 0.278 nan 4.340 nan 0.000 0.257 219 Q C 0.176 176.075 176.000 -0.168 0.000 0.936 219 Q CA -1.179 54.447 55.803 -0.294 0.000 0.903 219 Q CB 1.795 30.151 28.738 -0.636 0.000 1.263 219 Q HN 0.181 8.449 8.270 -0.002 0.000 0.440 220 D N 5.807 126.102 120.400 -0.175 0.000 2.811 220 D HA -0.458 nan 4.640 nan 0.000 0.231 220 D C -0.171 176.115 176.300 -0.024 0.000 1.157 220 D CA 1.219 55.166 54.000 -0.088 0.000 0.716 220 D CB -2.084 38.661 40.800 -0.092 0.000 1.077 220 D HN 0.758 8.980 8.370 -0.247 0.000 0.428 221 G N -5.044 103.764 108.800 0.014 0.000 2.184 221 G HA2 -0.512 nan 3.960 nan 0.000 0.264 221 G HA3 -0.512 nan 3.960 nan 0.000 0.264 221 G C -0.810 174.096 174.900 0.010 0.000 0.975 221 G CA 0.153 45.277 45.100 0.040 0.000 0.642 221 G HN 0.418 8.697 8.290 0.023 0.025 0.536 222 E N 0.858 121.059 120.200 0.002 0.000 2.222 222 E HA 0.183 nan 4.350 nan 0.000 0.272 222 E C -0.466 176.152 176.600 0.030 0.000 0.982 222 E CA -1.385 55.021 56.400 0.010 0.000 0.842 222 E CB 2.397 32.108 29.700 0.018 0.000 1.144 222 E HN -0.201 7.954 8.360 -0.008 0.200 0.397 223 G N -0.650 108.170 108.800 0.033 0.000 2.690 223 G HA2 -0.153 nan 3.960 nan 0.000 0.239 223 G HA3 -0.153 nan 3.960 nan 0.000 0.239 223 G C -1.146 173.861 174.900 0.179 0.000 1.233 223 G CA 0.482 45.619 45.100 0.062 0.000 0.847 223 G HN 0.205 8.506 8.290 0.018 0.000 0.588 224 H N 1.394 120.500 119.070 0.059 0.000 3.016 224 H HA 0.255 nan 4.556 nan 0.000 0.362 224 H C -0.424 174.954 175.328 0.084 0.000 1.233 224 H CA 0.025 56.128 56.048 0.091 0.000 1.124 224 H CB 3.310 33.169 29.762 0.161 0.000 1.850 224 H HN -0.147 8.242 8.280 0.181 0.000 0.549 225 T N 3.801 118.033 114.554 -0.536 0.000 3.245 225 T HA 0.075 nan 4.350 nan 0.000 0.261 225 T C -0.962 173.518 174.700 -0.366 0.000 0.842 225 T CA 1.175 63.100 62.100 -0.292 0.000 0.858 225 T CB 0.734 69.510 68.868 -0.154 0.000 1.262 225 T HN 0.266 7.693 8.240 -1.355 0.000 0.587 226 Q N 3.292 122.695 119.800 -0.660 0.000 2.828 226 Q HA -0.236 nan 4.340 nan 0.000 0.234 226 Q C -0.557 175.387 176.000 -0.092 0.000 1.348 226 Q CA 1.440 57.064 55.803 -0.299 0.000 0.878 226 Q CB -1.030 27.597 28.738 -0.185 0.000 1.721 226 Q HN 0.095 7.689 8.270 -1.127 0.000 0.550 227 D N -1.566 118.791 120.400 -0.072 0.000 3.345 227 D HA -0.197 nan 4.640 nan 0.000 0.191 227 D C -1.283 175.006 176.300 -0.018 0.000 0.862 227 D CA 0.699 54.678 54.000 -0.034 0.000 0.901 227 D CB -0.295 40.483 40.800 -0.036 0.000 1.148 227 D HN 0.370 8.645 8.370 -0.095 0.038 0.422 228 T N 2.076 116.632 114.554 0.004 0.000 2.863 228 T HA 0.057 nan 4.350 nan 0.000 0.299 228 T C -0.854 173.886 174.700 0.067 0.000 0.973 228 T CA 0.780 62.927 62.100 0.078 0.000 0.994 228 T CB -0.589 68.348 68.868 0.115 0.000 0.961 228 T HN -0.156 7.971 8.240 -0.038 0.091 0.552 229 E N 7.703 127.959 120.200 0.095 0.000 2.227 229 E HA 0.240 nan 4.350 nan 0.000 0.282 229 E C -2.095 174.534 176.600 0.047 0.000 1.015 229 E CA -0.516 55.925 56.400 0.068 0.000 0.823 229 E CB 1.855 31.625 29.700 0.117 0.000 1.081 229 E HN -0.191 8.237 8.360 0.114 0.000 0.396 230 L N 4.861 126.019 121.223 -0.109 0.000 2.386 230 L HA 0.678 nan 4.340 nan 0.000 0.271 230 L C -1.460 175.152 176.870 -0.431 0.000 0.993 230 L CA -1.409 53.288 54.840 -0.239 0.000 0.819 230 L CB 2.830 44.819 42.059 -0.117 0.000 1.294 230 L HN 0.066 8.234 8.230 -0.104 0.000 0.414 231 V N 1.616 121.110 119.914 -0.701 0.000 2.732 231 V HA 0.560 nan 4.120 nan 0.000 0.310 231 V C -0.875 174.992 176.094 -0.378 0.000 1.053 231 V CA -2.879 59.042 62.300 -0.631 0.000 0.957 231 V CB 2.188 33.420 31.823 -0.986 0.000 1.018 231 V HN 0.108 7.808 8.190 -0.816 0.000 0.452 232 E N 2.801 122.850 120.200 -0.251 0.000 2.414 232 E HA -0.143 nan 4.350 nan 0.000 0.263 232 E C -0.376 176.150 176.600 -0.124 0.000 1.000 232 E CA 0.170 56.475 56.400 -0.158 0.000 0.914 232 E CB 0.219 29.849 29.700 -0.116 0.000 0.948 232 E HN 0.249 8.463 8.360 -0.242 0.000 0.444 233 T N 4.387 118.894 114.554 -0.078 0.000 2.849 233 T HA -0.131 nan 4.350 nan 0.000 0.289 233 T C -0.655 174.056 174.700 0.019 0.000 1.010 233 T CA 0.977 63.074 62.100 -0.006 0.000 1.161 233 T CB -0.232 68.621 68.868 -0.026 0.000 0.989 233 T HN 0.126 8.314 8.240 -0.085 0.000 0.523 234 R N 4.489 125.040 120.500 0.086 0.000 2.892 234 R HA 0.696 nan 4.340 nan 0.000 0.265 234 R C -2.750 173.677 176.300 0.212 0.000 1.025 234 R CA -3.411 52.761 56.100 0.120 0.000 0.982 234 R CB 0.966 31.309 30.300 0.072 0.000 1.185 234 R HN 0.369 8.702 8.270 0.105 0.000 0.484 235 P HA 0.303 nan 4.420 nan 0.000 0.288 235 P C -1.237 176.017 177.300 -0.077 0.000 1.267 235 P CA -0.671 62.420 63.100 -0.015 0.000 0.815 235 P CB 1.492 33.184 31.700 -0.013 0.000 0.989 236 A N 3.224 125.931 122.820 -0.188 0.000 1.930 236 A HA -0.102 nan 4.320 nan 0.000 0.215 236 A C 0.756 178.290 177.584 -0.083 0.000 1.176 236 A CA 1.035 53.012 52.037 -0.100 0.000 0.632 236 A CB 0.595 19.520 19.000 -0.124 0.000 0.819 236 A HN 0.869 8.696 8.150 -0.379 0.095 0.445 237 G N -2.615 106.106 108.800 -0.131 0.000 2.184 237 G HA2 -0.299 nan 3.960 nan 0.000 0.206 237 G HA3 -0.299 nan 3.960 nan 0.000 0.206 237 G C -0.436 174.411 174.900 -0.089 0.000 0.995 237 G CA 0.131 45.179 45.100 -0.087 0.000 0.651 237 G HN 0.145 8.305 8.290 -0.216 0.000 0.511 238 D N 0.055 120.387 120.400 -0.113 0.000 2.440 238 D HA 0.108 nan 4.640 nan 0.000 0.216 238 D C 1.165 177.398 176.300 -0.110 0.000 1.150 238 D CA -1.035 52.914 54.000 -0.086 0.000 0.832 238 D CB 0.132 40.897 40.800 -0.059 0.000 0.992 238 D HN -0.186 8.042 8.370 -0.146 0.054 0.502 239 G N -1.748 106.943 108.800 -0.180 0.000 2.238 239 G HA2 -0.261 nan 3.960 nan 0.000 0.217 239 G HA3 -0.261 nan 3.960 nan 0.000 0.217 239 G C -0.555 174.150 174.900 -0.326 0.000 0.996 239 G CA -0.001 44.983 45.100 -0.193 0.000 0.632 239 G HN -0.018 8.077 8.290 -0.218 0.065 0.503 240 T N -1.038 113.295 114.554 -0.367 0.000 2.937 240 T HA 0.731 nan 4.350 nan 0.000 0.283 240 T C -1.773 172.449 174.700 -0.797 0.000 1.012 240 T CA -1.711 60.150 62.100 -0.398 0.000 0.997 240 T CB 2.253 71.042 68.868 -0.131 0.000 1.136 240 T HN -0.351 7.954 8.240 -0.282 -0.234 0.551 241 F N -1.699 117.994 119.950 -0.428 0.000 2.671 241 F HA 0.979 nan 4.527 nan 0.000 0.373 241 F C -1.463 173.886 175.800 -0.752 0.000 1.122 241 F CA -1.790 55.852 58.000 -0.598 0.000 1.082 241 F CB 3.790 42.353 39.000 -0.729 0.000 1.399 241 F HN 0.625 8.589 8.300 -0.382 0.106 0.509 242 Q N -3.951 115.764 119.800 -0.142 0.000 2.522 242 Q HA 0.786 nan 4.340 nan 0.000 0.285 242 Q C -2.497 173.746 176.000 0.405 0.000 0.982 242 Q CA -0.782 55.195 55.803 0.289 0.000 0.805 242 Q CB 4.547 33.455 28.738 0.284 0.000 1.457 242 Q HN 0.655 8.941 8.270 0.025 0.000 0.394 243 K N 0.689 121.377 120.400 0.480 0.000 2.610 243 K HA 0.378 nan 4.320 nan 0.000 0.278 243 K C -3.025 173.682 176.600 0.180 0.000 0.964 243 K CA -0.358 56.062 56.287 0.222 0.000 0.859 243 K CB 3.935 36.566 32.500 0.219 0.000 1.434 243 K HN 0.526 9.116 8.250 0.567 0.000 0.410 244 W N -1.871 119.346 121.300 -0.138 0.000 3.167 244 W HA 0.567 nan 4.660 nan 0.000 0.324 244 W C -2.904 173.476 176.519 -0.231 0.000 1.230 244 W CA -2.250 54.900 57.345 -0.324 0.000 1.184 244 W CB 3.775 32.729 29.460 -0.845 0.000 1.414 244 W HN 0.069 8.028 8.180 -0.368 0.000 0.551 245 A N -0.913 122.136 122.820 0.382 0.000 2.374 245 A HA 0.899 nan 4.320 nan 0.000 0.305 245 A C -2.819 175.183 177.584 0.697 0.000 1.053 245 A CA -1.266 51.029 52.037 0.429 0.000 0.726 245 A CB 3.363 22.469 19.000 0.177 0.000 1.229 245 A HN 0.580 8.866 8.150 0.227 0.000 0.431 246 A N 3.053 126.272 122.820 0.665 0.000 2.346 246 A HA 1.085 nan 4.320 nan 0.000 0.313 246 A C -2.438 175.186 177.584 0.066 0.000 1.140 246 A CA -2.388 49.867 52.037 0.362 0.000 0.826 246 A CB 3.450 22.521 19.000 0.118 0.000 1.332 246 A HN 0.792 9.315 8.150 0.621 0.000 0.457 247 V N -0.910 118.823 119.914 -0.302 0.000 3.000 247 V HA 0.399 nan 4.120 nan 0.000 0.300 247 V C -2.357 173.464 176.094 -0.454 0.000 1.251 247 V CA -0.482 61.554 62.300 -0.440 0.000 0.972 247 V CB 4.366 35.698 31.823 -0.819 0.000 1.065 247 V HN 0.295 8.297 8.190 -0.314 0.000 0.431 248 V N 8.186 127.911 119.914 -0.315 0.000 2.465 248 V HA 0.622 nan 4.120 nan 0.000 0.279 248 V C -1.281 174.597 176.094 -0.360 0.000 1.045 248 V CA -0.582 61.542 62.300 -0.293 0.000 0.938 248 V CB 0.260 31.981 31.823 -0.171 0.000 0.986 248 V HN -0.037 8.146 8.190 -0.222 -0.127 0.467 249 V N 6.877 126.556 119.914 -0.392 0.000 2.925 249 V HA 0.499 nan 4.120 nan 0.000 0.311 249 V C -3.050 172.927 176.094 -0.195 0.000 1.104 249 V CA -3.130 58.922 62.300 -0.413 0.000 0.954 249 V CB 4.124 35.506 31.823 -0.735 0.000 1.022 249 V HN 0.710 8.686 8.190 -0.358 0.000 0.427 250 P HA 0.121 nan 4.420 nan 0.000 0.271 250 P C -1.191 176.127 177.300 0.030 0.000 1.226 250 P CA -0.381 62.724 63.100 0.008 0.000 0.765 250 P CB 0.291 32.023 31.700 0.054 0.000 0.835 251 S N 5.008 120.732 115.700 0.040 0.000 2.544 251 S HA -0.540 nan 4.470 nan 0.000 0.290 251 S C 0.732 175.380 174.600 0.080 0.000 1.276 251 S CA 1.529 59.770 58.200 0.067 0.000 1.075 251 S CB -0.018 63.208 63.200 0.044 0.000 0.849 251 S HN 0.206 8.421 8.310 0.042 0.120 0.494 252 G N 8.435 117.308 108.800 0.121 0.000 2.259 252 G HA2 -0.303 nan 3.960 nan 0.000 0.217 252 G HA3 -0.303 nan 3.960 nan 0.000 0.217 252 G C 0.175 175.156 174.900 0.135 0.000 1.001 252 G CA 0.258 45.426 45.100 0.113 0.000 0.627 252 G HN 0.503 9.299 8.290 0.161 -0.409 0.501 253 E N 0.260 120.555 120.200 0.158 0.000 2.465 253 E HA 0.061 nan 4.350 nan 0.000 0.195 253 E C 1.139 177.940 176.600 0.336 0.000 1.028 253 E CA -0.323 56.204 56.400 0.211 0.000 0.899 253 E CB 0.121 29.961 29.700 0.233 0.000 1.032 253 E HN 0.104 8.359 8.360 0.137 0.187 0.468 254 E N -0.166 120.220 120.200 0.310 0.000 2.209 254 E HA -0.330 nan 4.350 nan 0.000 0.196 254 E C 2.124 178.973 176.600 0.415 0.000 0.993 254 E CA 3.745 60.378 56.400 0.388 0.000 0.819 254 E CB -1.133 28.868 29.700 0.501 0.000 0.745 254 E HN 0.488 8.913 8.360 0.264 0.093 0.477 255 Q N -1.972 117.999 119.800 0.284 0.000 2.297 255 Q HA -0.197 nan 4.340 nan 0.000 0.204 255 Q C 1.898 177.974 176.000 0.126 0.000 0.962 255 Q CA 2.444 58.362 55.803 0.192 0.000 0.879 255 Q CB -0.867 27.939 28.738 0.113 0.000 0.947 255 Q HN 0.246 8.604 8.270 0.255 0.065 0.462 256 R N -1.898 118.639 120.500 0.061 0.000 2.280 256 R HA -0.206 nan 4.340 nan 0.000 0.207 256 R C -0.026 176.031 176.300 -0.406 0.000 1.043 256 R CA 1.580 57.542 56.100 -0.230 0.000 1.006 256 R CB 0.470 30.497 30.300 -0.454 0.000 0.885 256 R HN -0.285 7.926 8.270 0.154 0.152 0.467 257 Y N -2.468 117.895 120.300 0.105 0.000 2.377 257 Y HA 0.304 nan 4.550 nan 0.000 0.339 257 Y C -1.466 174.661 175.900 0.377 0.000 1.011 257 Y CA -1.356 56.850 58.100 0.177 0.000 1.093 257 Y CB 1.722 40.185 38.460 0.005 0.000 1.201 257 Y HN -0.665 7.644 8.280 0.353 0.183 0.455 258 T N -1.981 112.941 114.554 0.613 0.000 2.912 258 T HA 0.524 nan 4.350 nan 0.000 0.299 258 T C -2.377 172.577 174.700 0.422 0.000 1.052 258 T CA -2.077 60.310 62.100 0.478 0.000 0.996 258 T CB 2.945 71.966 68.868 0.253 0.000 1.070 258 T HN 0.118 8.714 8.240 0.593 0.000 0.465 259 c N 4.711 123.272 118.600 -0.066 0.000 2.295 259 c HA 0.738 nan 4.570 nan 0.000 0.331 259 c C -1.212 172.779 174.090 -0.165 0.000 1.280 259 c CA -2.288 53.776 56.329 -0.441 0.000 1.746 259 c CB 0.322 42.196 42.510 -1.060 0.000 2.328 259 c HN 0.808 8.900 8.230 -0.053 0.105 0.521 260 H N 7.776 126.716 119.070 -0.217 0.000 2.457 260 H HA 0.651 nan 4.556 nan 0.000 0.335 260 H C -1.393 173.847 175.328 -0.146 0.000 1.115 260 H CA -1.647 54.325 56.048 -0.125 0.000 1.219 260 H CB 1.778 31.502 29.762 -0.063 0.000 1.471 260 H HN 0.957 9.220 8.280 0.163 0.115 0.491 261 V N 4.112 124.006 119.914 -0.035 0.000 2.483 261 V HA 0.368 nan 4.120 nan 0.000 0.297 261 V C -1.500 174.566 176.094 -0.047 0.000 1.027 261 V CA -0.788 61.466 62.300 -0.076 0.000 0.855 261 V CB 1.731 33.481 31.823 -0.122 0.000 0.995 261 V HN 0.647 8.807 8.190 -0.049 0.000 0.424 262 Q N 7.281 127.054 119.800 -0.045 0.000 2.333 262 Q HA 0.544 nan 4.340 nan 0.000 0.267 262 Q C -2.214 173.794 176.000 0.014 0.000 1.012 262 Q CA -1.602 54.191 55.803 -0.017 0.000 0.824 262 Q CB 3.398 32.124 28.738 -0.021 0.000 1.290 262 Q HN 0.320 8.550 8.270 -0.066 0.000 0.449 263 H N 2.822 121.833 119.070 -0.098 0.000 3.086 263 H HA 0.135 nan 4.556 nan 0.000 0.353 263 H C -0.492 174.804 175.328 -0.053 0.000 1.134 263 H CA -0.146 55.843 56.048 -0.097 0.000 1.248 263 H CB 2.958 32.639 29.762 -0.135 0.000 1.878 263 H HN 0.387 8.697 8.280 0.050 0.000 0.527 264 E N 7.706 127.630 120.200 -0.460 0.000 2.273 264 E HA -0.296 nan 4.350 nan 0.000 0.198 264 E C 0.570 177.098 176.600 -0.120 0.000 1.002 264 E CA 2.166 58.400 56.400 -0.277 0.000 0.828 264 E CB 0.025 29.527 29.700 -0.330 0.000 0.747 264 E HN 0.823 8.725 8.360 -0.764 0.000 0.491 265 G N -2.589 106.219 108.800 0.014 0.000 2.920 265 G HA2 -0.139 nan 3.960 nan 0.000 0.208 265 G HA3 -0.139 nan 3.960 nan 0.000 0.208 265 G C -0.577 174.409 174.900 0.144 0.000 1.159 265 G CA -0.005 45.207 45.100 0.186 0.000 0.784 265 G HN -0.175 8.008 8.290 -0.079 0.060 0.535 266 L N 0.598 121.888 121.223 0.113 0.000 2.295 266 L HA 0.315 nan 4.340 nan 0.000 0.285 266 L C -1.019 175.873 176.870 0.035 0.000 1.035 266 L CA -2.736 52.144 54.840 0.068 0.000 0.806 266 L CB 0.645 42.737 42.059 0.056 0.000 1.214 266 L HN -0.267 7.836 8.230 0.109 0.193 0.426 267 P HA -0.111 nan 4.420 nan 0.000 0.216 267 P C -1.132 176.174 177.300 0.011 0.000 1.150 267 P CA 1.635 64.746 63.100 0.019 0.000 0.837 267 P CB 0.411 32.123 31.700 0.020 0.000 0.786 268 E N -2.648 117.558 120.200 0.010 0.000 2.407 268 E HA 0.337 nan 4.350 nan 0.000 0.279 268 E C -2.828 173.773 176.600 0.003 0.000 1.012 268 E CA -2.696 53.708 56.400 0.005 0.000 0.800 268 E CB 0.991 30.693 29.700 0.004 0.000 1.276 268 E HN -0.306 8.054 8.360 0.014 0.009 0.452 269 P HA -0.024 nan 4.420 nan 0.000 0.271 269 P C -1.621 175.666 177.300 -0.021 0.000 1.228 269 P CA 0.178 63.276 63.100 -0.002 0.000 0.797 269 P CB 0.557 32.267 31.700 0.016 0.000 0.914 270 V N -0.599 119.289 119.914 -0.044 0.000 2.638 270 V HA 0.240 nan 4.120 nan 0.000 0.306 270 V C -0.778 175.229 176.094 -0.146 0.000 1.052 270 V CA -0.296 61.961 62.300 -0.072 0.000 0.885 270 V CB 3.818 35.610 31.823 -0.052 0.000 0.999 270 V HN 0.028 8.195 8.190 -0.038 0.000 0.424 271 T N 8.332 122.781 114.554 -0.175 0.000 2.779 271 T HA 0.602 nan 4.350 nan 0.000 0.280 271 T C -1.187 173.419 174.700 -0.156 0.000 0.987 271 T CA -0.559 61.368 62.100 -0.289 0.000 0.966 271 T CB 0.350 69.029 68.868 -0.316 0.000 0.933 271 T HN 0.194 8.361 8.240 -0.121 0.000 0.442 272 L N 6.707 127.846 121.223 -0.140 0.000 2.346 272 L HA 0.521 nan 4.340 nan 0.000 0.274 272 L C -1.609 175.300 176.870 0.066 0.000 1.007 272 L CA -1.289 53.539 54.840 -0.021 0.000 0.818 272 L CB 3.263 45.315 42.059 -0.012 0.000 1.284 272 L HN 1.026 9.019 8.230 -0.213 0.109 0.424 273 R N -1.317 119.272 120.500 0.149 0.000 2.740 273 R HA 0.513 nan 4.340 nan 0.000 0.273 273 R C -1.797 174.696 176.300 0.323 0.000 0.998 273 R CA -1.373 54.883 56.100 0.261 0.000 0.900 273 R CB 2.658 33.069 30.300 0.186 0.000 1.223 273 R HN -0.049 8.292 8.270 0.120 0.000 0.466 274 W N 0.000 121.424 121.300 0.207 0.000 2.388 274 W HA 0.000 nan 4.660 nan 0.000 0.303 274 W CA 0.000 57.451 57.345 0.177 0.000 1.226 274 W CB 0.000 29.592 29.460 0.220 0.000 1.126 274 W HN 0.000 8.534 8.180 0.590 0.000 0.535