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 2nuf_1_A DATA FIRST_RESID 2 DATA SEQUENCE KMLEQLEKKL GYTFKDKSLL EKALTHVSYS KKEHYETLEF LGDALVNFFI DATA SEQUENCE VDLLVQYSPN KREGFLSPLK AYLISEEFFN LLAQKLELHK FIRIKRGKIN DATA SEQUENCE ETIIGDVFEA LWAAVYIDSG RDANFTRELF YKLFKEDILS AIKEGRVKKD DATA SEQUENCE YKTILQEITQ KRWKERPEYR LISVEGPHHK KKFIVEAKIK EYRTLGEGKS DATA SEQUENCE KKEAEQRAAE ELIKLLEES 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.631 176.600 0.052 0.000 0.988 2 K CA 0.000 56.306 56.287 0.032 0.000 0.838 2 K CB 0.000 32.513 32.500 0.022 0.000 1.064 3 M N 1.434 121.078 119.600 0.074 0.000 2.393 3 M HA 0.146 4.624 4.480 -0.004 0.000 0.270 3 M C 0.976 177.394 176.300 0.196 0.000 1.127 3 M CA 0.348 55.734 55.300 0.143 0.000 1.104 3 M CB 0.492 33.177 32.600 0.143 0.000 1.523 3 M HN 0.586 nan 8.290 nan 0.000 0.546 4 L N -0.033 121.237 121.223 0.079 0.000 2.395 4 L HA 0.078 4.416 4.340 -0.004 0.000 0.218 4 L C 1.822 178.637 176.870 -0.092 0.000 1.130 4 L CA 1.635 56.446 54.840 -0.049 0.000 0.826 4 L CB -1.496 40.507 42.059 -0.093 0.000 0.941 4 L HN 0.435 nan 8.230 nan 0.000 0.451 5 E N 0.067 120.256 120.200 -0.019 0.000 2.274 5 E HA -0.274 4.073 4.350 -0.004 0.000 0.194 5 E C 2.012 178.605 176.600 -0.011 0.000 0.996 5 E CA 0.959 57.348 56.400 -0.018 0.000 0.840 5 E CB -0.377 29.325 29.700 0.002 0.000 0.772 5 E HN 0.792 nan 8.360 nan 0.000 0.491 6 Q N 0.390 120.211 119.800 0.035 0.000 2.123 6 Q HA -0.112 4.226 4.340 -0.004 0.000 0.199 6 Q C 2.184 178.175 176.000 -0.015 0.000 0.966 6 Q CA 0.832 56.688 55.803 0.089 0.000 0.845 6 Q CB 0.058 28.941 28.738 0.242 0.000 0.907 6 Q HN 0.373 nan 8.270 nan 0.000 0.439 7 L N 1.008 122.044 121.223 -0.310 0.000 2.109 7 L HA -0.076 4.262 4.340 -0.004 0.000 0.207 7 L C 1.660 178.351 176.870 -0.298 0.000 1.086 7 L CA 1.791 56.221 54.840 -0.682 0.000 0.760 7 L CB -0.257 40.984 42.059 -1.364 0.000 0.910 7 L HN 0.184 nan 8.230 nan 0.000 0.437 8 E N -0.500 119.593 120.200 -0.177 0.000 2.204 8 E HA -0.277 4.071 4.350 -0.004 0.000 0.195 8 E C 2.019 178.605 176.600 -0.023 0.000 0.990 8 E CA 1.150 57.527 56.400 -0.039 0.000 0.821 8 E CB -0.090 29.613 29.700 0.006 0.000 0.750 8 E HN 0.464 nan 8.360 nan 0.000 0.477 9 K N 1.370 121.750 120.400 -0.033 0.000 2.103 9 K HA -0.120 4.198 4.320 -0.004 0.000 0.204 9 K C 1.819 178.414 176.600 -0.008 0.000 1.052 9 K CA 0.993 57.275 56.287 -0.009 0.000 0.945 9 K CB 0.208 32.710 32.500 0.003 0.000 0.722 9 K HN -0.069 nan 8.250 nan 0.000 0.443 10 K N 0.521 120.907 120.400 -0.024 0.000 2.025 10 K HA -0.095 4.223 4.320 -0.004 0.000 0.207 10 K C 2.096 178.682 176.600 -0.024 0.000 1.049 10 K CA 1.309 57.587 56.287 -0.015 0.000 0.933 10 K CB -0.128 32.366 32.500 -0.009 0.000 0.714 10 K HN 0.128 nan 8.250 nan 0.000 0.438 11 L N -0.088 121.109 121.223 -0.042 0.000 2.141 11 L HA -0.063 4.275 4.340 -0.004 0.000 0.209 11 L C 1.130 178.009 176.870 0.016 0.000 1.094 11 L CA 1.025 55.841 54.840 -0.040 0.000 0.763 11 L CB -0.539 41.462 42.059 -0.096 0.000 0.908 11 L HN 0.583 nan 8.230 nan 0.000 0.437 12 G N -0.856 107.968 108.800 0.039 0.000 2.204 12 G HA2 -0.322 3.636 3.960 -0.004 0.000 0.244 12 G HA3 -0.322 3.636 3.960 -0.004 0.000 0.244 12 G C -0.427 174.571 174.900 0.163 0.000 1.062 12 G CA 0.115 45.257 45.100 0.070 0.000 0.798 12 G HN 0.349 nan 8.290 nan 0.000 0.496 13 Y N -0.278 120.026 120.300 0.007 0.000 2.521 13 Y HA 0.589 5.136 4.550 -0.004 0.000 0.332 13 Y C -0.556 175.363 175.900 0.031 0.000 1.121 13 Y CA -0.441 57.674 58.100 0.026 0.000 1.037 13 Y CB 1.402 39.836 38.460 -0.043 0.000 1.330 13 Y HN 0.210 nan 8.280 nan 0.000 0.452 14 T N 6.570 120.592 114.554 -0.886 0.000 2.797 14 T HA 0.483 4.831 4.350 -0.004 0.000 0.279 14 T C -0.860 173.391 174.700 -0.749 0.000 0.991 14 T CA -0.290 61.497 62.100 -0.522 0.000 0.979 14 T CB 0.323 69.019 68.868 -0.286 0.000 0.943 14 T HN 0.363 nan 8.240 nan 0.000 0.444 15 F N 2.053 121.830 119.950 -0.289 0.000 2.380 15 F HA 0.380 4.905 4.527 -0.004 0.000 0.325 15 F C 1.670 177.423 175.800 -0.078 0.000 1.136 15 F CA -0.668 57.300 58.000 -0.054 0.000 1.171 15 F CB 0.961 39.995 39.000 0.056 0.000 1.230 15 F HN 0.501 nan 8.300 nan 0.000 0.554 16 K N 0.196 120.677 120.400 0.136 0.000 2.276 16 K HA -0.013 4.305 4.320 -0.004 0.000 0.198 16 K C -0.096 176.573 176.600 0.114 0.000 1.052 16 K CA 0.527 56.857 56.287 0.071 0.000 0.984 16 K CB 0.252 32.775 32.500 0.038 0.000 0.836 16 K HN 0.578 nan 8.250 nan 0.000 0.490 17 D N 1.428 121.947 120.400 0.199 0.000 2.458 17 D HA 0.081 4.718 4.640 -0.004 0.000 0.258 17 D C 0.234 176.640 176.300 0.177 0.000 1.134 17 D CA -0.138 53.960 54.000 0.164 0.000 0.915 17 D CB 1.055 41.946 40.800 0.151 0.000 1.028 17 D HN -0.037 nan 8.370 nan 0.000 0.508 18 K N 0.672 121.123 120.400 0.085 0.000 2.152 18 K HA -0.125 4.192 4.320 -0.004 0.000 0.206 18 K C 1.831 178.378 176.600 -0.089 0.000 1.048 18 K CA 0.857 57.124 56.287 -0.034 0.000 0.933 18 K CB -0.395 32.089 32.500 -0.027 0.000 0.721 18 K HN 0.440 nan 8.250 nan 0.000 0.447 19 S N 0.893 116.580 115.700 -0.020 0.000 2.447 19 S HA -0.100 4.368 4.470 -0.004 0.000 0.233 19 S C 1.941 176.526 174.600 -0.026 0.000 1.006 19 S CA 0.597 58.785 58.200 -0.020 0.000 0.957 19 S CB -0.204 63.002 63.200 0.010 0.000 0.773 19 S HN 0.158 nan 8.310 nan 0.000 0.507 20 L N 0.797 122.018 121.223 -0.003 0.000 2.072 20 L HA 0.285 4.623 4.340 -0.004 0.000 0.205 20 L C 2.199 179.014 176.870 -0.092 0.000 1.079 20 L CA 1.336 56.195 54.840 0.031 0.000 0.752 20 L CB -0.947 41.216 42.059 0.174 0.000 0.906 20 L HN 0.436 nan 8.230 nan 0.000 0.436 21 L N -0.354 120.642 121.223 -0.379 0.000 2.083 21 L HA -0.181 4.156 4.340 -0.004 0.000 0.209 21 L C 2.298 178.968 176.870 -0.333 0.000 1.083 21 L CA 1.732 56.147 54.840 -0.709 0.000 0.752 21 L CB -0.618 40.668 42.059 -1.288 0.000 0.899 21 L HN 0.393 nan 8.230 nan 0.000 0.433 22 E N -0.541 119.532 120.200 -0.213 0.000 2.150 22 E HA -0.260 4.087 4.350 -0.004 0.000 0.193 22 E C 2.060 178.634 176.600 -0.043 0.000 0.985 22 E CA 1.071 57.405 56.400 -0.109 0.000 0.814 22 E CB -0.157 29.505 29.700 -0.063 0.000 0.752 22 E HN 0.501 nan 8.360 nan 0.000 0.466 23 K N 1.124 121.510 120.400 -0.024 0.000 2.026 23 K HA -0.132 4.185 4.320 -0.004 0.000 0.208 23 K C 2.181 178.838 176.600 0.095 0.000 1.048 23 K CA 1.199 57.508 56.287 0.037 0.000 0.929 23 K CB -0.126 32.393 32.500 0.031 0.000 0.713 23 K HN 0.078 nan 8.250 nan 0.000 0.439 24 A N 0.790 123.639 122.820 0.048 0.000 2.024 24 A HA -0.099 4.219 4.320 -0.004 0.000 0.220 24 A C 1.884 179.522 177.584 0.089 0.000 1.164 24 A CA 1.239 53.320 52.037 0.074 0.000 0.643 24 A CB -0.376 18.609 19.000 -0.024 0.000 0.806 24 A HN 0.340 nan 8.150 nan 0.000 0.451 25 L N -0.696 120.560 121.223 0.054 0.000 2.567 25 L HA 0.079 4.417 4.340 -0.004 0.000 0.225 25 L C 0.130 177.089 176.870 0.150 0.000 1.119 25 L CA 0.090 54.969 54.840 0.065 0.000 0.871 25 L CB 0.028 42.083 42.059 -0.007 0.000 1.036 25 L HN 0.083 nan 8.230 nan 0.000 0.459 26 T N -0.992 113.680 114.554 0.197 0.000 2.744 26 T HA 0.223 4.571 4.350 -0.004 0.000 0.291 26 T C -0.427 174.432 174.700 0.265 0.000 0.957 26 T CA -0.289 61.910 62.100 0.164 0.000 1.002 26 T CB 0.929 69.856 68.868 0.099 0.000 0.919 26 T HN 0.057 nan 8.240 nan 0.000 0.468 27 H N 1.904 121.054 119.070 0.133 0.000 2.547 27 H HA 0.342 4.897 4.556 -0.002 0.000 0.362 27 H C 1.378 176.633 175.328 -0.122 0.000 1.181 27 H CA -0.271 55.754 56.048 -0.038 0.000 1.376 27 H CB 0.838 30.671 29.762 0.118 0.000 1.488 27 H HN 0.317 nan 8.280 nan 0.000 0.583 28 V N 2.638 121.974 119.914 -0.963 0.000 2.282 28 V HA -0.281 3.836 4.120 -0.004 0.000 0.249 28 V C 2.025 177.981 176.094 -0.230 0.000 1.057 28 V CA 2.950 64.790 62.300 -0.768 0.000 1.032 28 V CB -1.032 30.194 31.823 -0.994 0.000 0.645 28 V HN 0.971 nan 8.190 nan 0.000 0.447 29 S N -1.162 114.523 115.700 -0.025 0.000 2.383 29 S HA -0.305 4.163 4.470 -0.004 0.000 0.229 29 S C 2.021 176.698 174.600 0.128 0.000 1.030 29 S CA 1.972 60.233 58.200 0.102 0.000 1.002 29 S CB -0.997 62.324 63.200 0.202 0.000 0.829 29 S HN 0.807 nan 8.310 nan 0.000 0.467 30 Y N 2.469 122.811 120.300 0.069 0.000 2.373 30 Y HA 0.249 4.797 4.550 -0.005 0.000 0.293 30 Y C 0.993 176.918 175.900 0.042 0.000 1.129 30 Y CA 0.839 58.977 58.100 0.063 0.000 1.226 30 Y CB 0.047 38.564 38.460 0.094 0.000 1.000 30 Y HN 0.437 nan 8.280 nan 0.000 0.549 31 S N 0.172 116.003 115.700 0.219 0.000 2.652 31 S HA 0.218 4.686 4.470 -0.004 0.000 0.273 31 S C 0.231 174.908 174.600 0.128 0.000 1.172 31 S CA -0.725 57.566 58.200 0.152 0.000 1.009 31 S CB 0.711 64.057 63.200 0.243 0.000 1.094 31 S HN 0.384 nan 8.310 nan 0.000 0.471 32 K N 3.762 124.208 120.400 0.077 0.000 2.288 32 K HA 0.053 4.371 4.320 -0.004 0.000 0.201 32 K C 0.846 177.525 176.600 0.131 0.000 1.048 32 K CA 0.464 56.805 56.287 0.089 0.000 0.956 32 K CB -0.051 32.467 32.500 0.030 0.000 0.746 32 K HN 0.396 nan 8.250 nan 0.000 0.461 33 K N 0.997 121.447 120.400 0.082 0.000 2.141 33 K HA 0.098 4.415 4.320 -0.004 0.000 0.202 33 K C 0.348 176.934 176.600 -0.024 0.000 1.045 33 K CA 0.742 57.045 56.287 0.026 0.000 0.971 33 K CB 0.291 32.800 32.500 0.016 0.000 0.795 33 K HN 0.156 nan 8.250 nan 0.000 0.459 34 E N 1.928 122.138 120.200 0.015 0.000 2.376 34 E HA 0.159 4.506 4.350 -0.004 0.000 0.236 34 E C -0.672 175.941 176.600 0.021 0.000 0.962 34 E CA -0.189 56.194 56.400 -0.027 0.000 0.768 34 E CB 0.837 30.545 29.700 0.013 0.000 1.236 34 E HN 0.389 nan 8.360 nan 0.000 0.431 35 H N -1.411 117.642 119.070 -0.028 0.000 2.869 35 H HA 0.300 4.851 4.556 -0.007 0.000 0.342 35 H C 0.445 175.744 175.328 -0.050 0.000 1.250 35 H CA -0.986 55.015 56.048 -0.078 0.000 1.217 35 H CB 0.149 29.777 29.762 -0.223 0.000 1.917 35 H HN 0.218 nan 8.280 nan 0.000 0.586 36 Y N -1.314 119.130 120.300 0.239 0.000 2.529 36 Y HA 0.223 4.773 4.550 -0.000 0.000 0.290 36 Y C 1.788 177.797 175.900 0.182 0.000 1.177 36 Y CA 0.334 58.526 58.100 0.155 0.000 1.305 36 Y CB -0.441 38.102 38.460 0.138 0.000 1.047 36 Y HN 0.807 nan 8.280 nan 0.000 0.522 37 E N 1.130 121.471 120.200 0.235 0.000 2.065 37 E HA -0.220 4.128 4.350 -0.004 0.000 0.201 37 E C 1.512 178.241 176.600 0.216 0.000 1.016 37 E CA 2.681 59.227 56.400 0.244 0.000 0.818 37 E CB -0.015 29.832 29.700 0.245 0.000 0.749 37 E HN 0.630 nan 8.360 nan 0.000 0.453 38 T N 1.141 115.757 114.554 0.104 0.000 2.821 38 T HA -0.105 4.242 4.350 -0.004 0.000 0.267 38 T C 1.982 176.810 174.700 0.213 0.000 1.046 38 T CA 0.923 63.091 62.100 0.114 0.000 1.139 38 T CB -0.195 68.687 68.868 0.023 0.000 0.871 38 T HN 0.129 nan 8.240 nan 0.000 0.454 39 L N 0.935 122.273 121.223 0.192 0.000 2.046 39 L HA -0.055 4.282 4.340 -0.004 0.000 0.208 39 L C 3.008 179.997 176.870 0.199 0.000 1.077 39 L CA 1.226 56.179 54.840 0.187 0.000 0.747 39 L CB -0.526 41.634 42.059 0.167 0.000 0.896 39 L HN 0.226 nan 8.230 nan 0.000 0.432 40 E N 0.336 120.690 120.200 0.256 0.000 2.153 40 E HA -0.265 4.083 4.350 -0.004 0.000 0.194 40 E C 2.136 178.866 176.600 0.217 0.000 0.988 40 E CA 1.271 57.807 56.400 0.226 0.000 0.811 40 E CB -0.093 29.790 29.700 0.304 0.000 0.746 40 E HN 0.392 nan 8.360 nan 0.000 0.466 41 F N 1.349 121.359 119.950 0.101 0.000 2.075 41 F HA -0.226 4.303 4.527 0.002 0.000 0.297 41 F C 2.280 178.101 175.800 0.034 0.000 1.113 41 F CA 1.619 59.659 58.000 0.066 0.000 1.218 41 F CB -0.623 38.412 39.000 0.058 0.000 0.984 41 F HN 0.145 nan 8.300 nan 0.000 0.472 42 L N 0.609 121.889 121.223 0.095 0.000 2.056 42 L HA 0.081 4.419 4.340 -0.004 0.000 0.207 42 L C 2.399 179.205 176.870 -0.107 0.000 1.078 42 L CA 2.222 57.042 54.840 -0.034 0.000 0.749 42 L CB -1.629 40.486 42.059 0.094 0.000 0.901 42 L HN 0.198 nan 8.230 nan 0.000 0.433 43 G N -1.047 107.736 108.800 -0.029 0.000 2.432 43 G HA2 -0.304 3.653 3.960 -0.004 0.000 0.219 43 G HA3 -0.304 3.653 3.960 -0.004 0.000 0.219 43 G C 1.432 176.255 174.900 -0.128 0.000 1.135 43 G CA 0.765 45.826 45.100 -0.064 0.000 0.767 43 G HN 0.462 nan 8.290 nan 0.000 0.550 44 D N 0.875 121.221 120.400 -0.090 0.000 2.104 44 D HA -0.099 4.539 4.640 -0.004 0.000 0.194 44 D C 2.794 178.992 176.300 -0.171 0.000 0.994 44 D CA 1.316 55.270 54.000 -0.077 0.000 0.830 44 D CB -0.128 40.619 40.800 -0.089 0.000 0.959 44 D HN 0.271 nan 8.370 nan 0.000 0.452 45 A N 0.563 123.228 122.820 -0.258 0.000 1.873 45 A HA -0.122 4.195 4.320 -0.004 0.000 0.215 45 A C 2.232 179.607 177.584 -0.348 0.000 1.186 45 A CA 0.891 52.761 52.037 -0.279 0.000 0.616 45 A CB -0.831 17.986 19.000 -0.304 0.000 0.823 45 A HN 0.288 nan 8.150 nan 0.000 0.442 46 L N 0.011 120.959 121.223 -0.459 0.000 1.990 46 L HA -0.175 4.163 4.340 -0.004 0.000 0.213 46 L C 2.486 178.597 176.870 -1.265 0.000 1.072 46 L CA 2.158 56.532 54.840 -0.778 0.000 0.755 46 L CB -0.535 41.111 42.059 -0.689 0.000 0.889 46 L HN 0.183 nan 8.230 nan 0.000 0.432 47 V N -0.339 119.039 119.914 -0.894 0.000 2.358 47 V HA -0.293 3.825 4.120 -0.004 0.000 0.246 47 V C 2.337 178.152 176.094 -0.464 0.000 1.047 47 V CA 1.843 63.642 62.300 -0.835 0.000 1.035 47 V CB -0.923 30.613 31.823 -0.477 0.000 0.658 47 V HN 0.609 nan 8.190 nan 0.000 0.452 48 N N 0.188 118.736 118.700 -0.253 0.000 2.061 48 N HA -0.266 4.472 4.740 -0.004 0.000 0.193 48 N C 1.711 177.171 175.510 -0.084 0.000 1.030 48 N CA 1.959 54.950 53.050 -0.097 0.000 0.856 48 N CB -0.343 38.095 38.487 -0.081 0.000 1.023 48 N HN 0.435 nan 8.380 nan 0.000 0.424 49 F N 0.239 119.987 119.950 -0.336 0.000 2.161 49 F HA -0.097 4.428 4.527 -0.004 0.000 0.300 49 F C 1.499 177.256 175.800 -0.072 0.000 1.089 49 F CA 1.155 59.007 58.000 -0.247 0.000 1.282 49 F CB -0.642 38.146 39.000 -0.354 0.000 1.010 49 F HN 0.012 nan 8.300 nan 0.000 0.485 50 F N 0.534 120.104 119.950 -0.634 0.000 2.146 50 F HA -0.168 4.357 4.527 -0.003 0.000 0.298 50 F C 2.473 178.143 175.800 -0.217 0.000 1.096 50 F CA 0.605 58.189 58.000 -0.693 0.000 1.275 50 F CB -1.408 36.961 39.000 -1.052 0.000 1.008 50 F HN -0.032 nan 8.300 nan 0.000 0.480 51 I N -0.550 120.056 120.570 0.059 0.000 2.202 51 I HA -0.193 3.975 4.170 -0.004 0.000 0.242 51 I C 2.583 178.765 176.117 0.110 0.000 1.091 51 I CA 0.941 62.333 61.300 0.154 0.000 1.368 51 I CB -1.507 36.579 38.000 0.144 0.000 1.058 51 I HN -0.038 nan 8.210 nan 0.000 0.410 52 V N 1.253 121.209 119.914 0.070 0.000 2.287 52 V HA -0.313 3.805 4.120 -0.004 0.000 0.248 52 V C 2.440 178.595 176.094 0.103 0.000 1.053 52 V CA 2.254 64.606 62.300 0.087 0.000 1.027 52 V CB -0.632 31.254 31.823 0.104 0.000 0.646 52 V HN 0.361 nan 8.190 nan 0.000 0.447 53 D N -0.156 120.294 120.400 0.084 0.000 2.133 53 D HA -0.174 4.464 4.640 -0.004 0.000 0.195 53 D C 2.075 178.446 176.300 0.118 0.000 0.997 53 D CA 1.545 55.603 54.000 0.096 0.000 0.840 53 D CB -0.179 40.631 40.800 0.016 0.000 0.947 53 D HN 0.381 nan 8.370 nan 0.000 0.452 54 L N -0.076 121.236 121.223 0.149 0.000 2.027 54 L HA -0.108 4.229 4.340 -0.004 0.000 0.206 54 L C 2.788 179.802 176.870 0.239 0.000 1.074 54 L CA 0.436 55.398 54.840 0.203 0.000 0.745 54 L CB -0.414 41.725 42.059 0.133 0.000 0.898 54 L HN 0.147 nan 8.230 nan 0.000 0.433 55 L N 0.158 121.479 121.223 0.163 0.000 2.021 55 L HA -0.247 4.091 4.340 -0.004 0.000 0.215 55 L C 2.603 179.546 176.870 0.122 0.000 1.074 55 L CA 1.910 56.835 54.840 0.142 0.000 0.760 55 L CB -0.276 41.845 42.059 0.102 0.000 0.889 55 L HN 0.292 nan 8.230 nan 0.000 0.433 56 V N -3.595 116.372 119.914 0.088 0.000 2.809 56 V HA -0.209 3.909 4.120 -0.004 0.000 0.256 56 V C 1.943 178.025 176.094 -0.019 0.000 1.080 56 V CA 1.274 63.601 62.300 0.045 0.000 1.102 56 V CB -0.486 31.363 31.823 0.043 0.000 0.705 56 V HN 0.545 nan 8.190 nan 0.000 0.475 57 Q N -0.804 118.958 119.800 -0.062 0.000 2.204 57 Q HA 0.096 4.434 4.340 -0.004 0.000 0.198 57 Q C 1.766 177.477 176.000 -0.482 0.000 0.946 57 Q CA 1.569 57.182 55.803 -0.316 0.000 0.859 57 Q CB -0.037 28.410 28.738 -0.485 0.000 0.946 57 Q HN 0.798 nan 8.270 nan 0.000 0.474 58 Y N -0.191 120.109 120.300 -0.000 0.000 2.442 58 Y HA 0.231 4.779 4.550 -0.004 0.000 0.250 58 Y C 0.905 176.817 175.900 0.019 0.000 1.113 58 Y CA -0.416 57.685 58.100 0.002 0.000 1.273 58 Y CB 0.693 39.150 38.460 -0.005 0.000 1.138 58 Y HN -0.139 nan 8.280 nan 0.000 0.522 59 S N 3.546 119.338 115.700 0.153 0.000 2.546 59 S HA -0.003 4.464 4.470 -0.004 0.000 0.290 59 S C -1.013 173.615 174.600 0.048 0.000 1.290 59 S CA -1.097 57.188 58.200 0.142 0.000 1.069 59 S CB 0.675 63.980 63.200 0.176 0.000 0.846 59 S HN 0.156 nan 8.310 nan 0.000 0.495 60 P HA -0.101 nan 4.420 nan 0.000 0.216 60 P C 0.120 177.308 177.300 -0.187 0.000 1.153 60 P CA 0.899 63.954 63.100 -0.075 0.000 0.848 60 P CB -0.052 31.606 31.700 -0.071 0.000 0.787 61 N N 0.289 118.767 118.700 -0.370 0.000 2.372 61 N HA 0.113 4.851 4.740 -0.004 0.000 0.291 61 N C -0.071 175.295 175.510 -0.241 0.000 1.024 61 N CA -0.347 52.418 53.050 -0.475 0.000 0.873 61 N CB 1.325 39.178 38.487 -1.056 0.000 1.206 61 N HN -0.129 nan 8.380 nan 0.000 0.486 62 K N 2.382 122.710 120.400 -0.121 0.000 2.593 62 K HA 0.251 4.569 4.320 -0.004 0.000 0.208 62 K C -0.139 176.468 176.600 0.012 0.000 1.051 62 K CA -0.283 55.995 56.287 -0.016 0.000 1.111 62 K CB 0.822 33.312 32.500 -0.017 0.000 0.849 62 K HN 0.305 nan 8.250 nan 0.000 0.479 63 R N 1.444 121.950 120.500 0.010 0.000 2.441 63 R HA 0.023 4.361 4.340 -0.004 0.000 0.284 63 R C 1.198 177.554 176.300 0.094 0.000 1.070 63 R CA -0.086 56.038 56.100 0.039 0.000 1.047 63 R CB 0.597 30.912 30.300 0.025 0.000 1.016 63 R HN 0.325 nan 8.270 nan 0.000 0.477 64 E N 1.816 122.054 120.200 0.063 0.000 2.160 64 E HA -0.184 4.164 4.350 -0.004 0.000 0.195 64 E C 1.585 178.226 176.600 0.069 0.000 0.991 64 E CA 1.317 57.754 56.400 0.060 0.000 0.810 64 E CB -0.156 29.564 29.700 0.035 0.000 0.742 64 E HN 0.858 nan 8.360 nan 0.000 0.466 65 G N 0.205 109.051 108.800 0.076 0.000 2.509 65 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.218 65 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.218 65 G C 1.171 176.134 174.900 0.106 0.000 1.124 65 G CA 0.441 45.582 45.100 0.069 0.000 0.776 65 G HN 0.319 nan 8.290 nan 0.000 0.547 66 F N 0.247 120.187 119.950 -0.017 0.000 2.383 66 F HA 0.354 4.879 4.527 -0.003 0.000 0.287 66 F C 2.256 178.046 175.800 -0.017 0.000 1.069 66 F CA 0.237 58.224 58.000 -0.020 0.000 1.402 66 F CB 0.094 39.083 39.000 -0.019 0.000 1.116 66 F HN -0.025 nan 8.300 nan 0.000 0.549 67 L N -0.522 120.838 121.223 0.227 0.000 2.141 67 L HA -0.166 4.172 4.340 -0.004 0.000 0.209 67 L C 2.400 179.270 176.870 -0.001 0.000 1.094 67 L CA 1.152 56.062 54.840 0.117 0.000 0.763 67 L CB -0.758 41.381 42.059 0.134 0.000 0.908 67 L HN 0.111 nan 8.230 nan 0.000 0.437 68 S N -0.107 115.588 115.700 -0.008 0.000 2.345 68 S HA -0.067 4.401 4.470 -0.004 0.000 0.220 68 S C -0.389 174.168 174.600 -0.072 0.000 1.031 68 S CA 1.158 59.341 58.200 -0.030 0.000 0.996 68 S CB -0.960 62.230 63.200 -0.017 0.000 0.882 68 S HN 0.251 nan 8.310 nan 0.000 0.445 69 P HA -0.079 nan 4.420 nan 0.000 0.214 69 P C 1.650 178.850 177.300 -0.167 0.000 1.163 69 P CA 0.665 63.678 63.100 -0.145 0.000 0.883 69 P CB -0.065 31.518 31.700 -0.194 0.000 0.788 70 L N 0.491 121.557 121.223 -0.260 0.000 2.012 70 L HA -0.165 4.173 4.340 -0.004 0.000 0.210 70 L C 2.252 179.056 176.870 -0.110 0.000 1.073 70 L CA 1.998 56.699 54.840 -0.232 0.000 0.748 70 L CB -1.257 40.596 42.059 -0.344 0.000 0.891 70 L HN -0.161 nan 8.230 nan 0.000 0.431 71 K N -0.760 119.588 120.400 -0.086 0.000 2.147 71 K HA -0.164 4.154 4.320 -0.004 0.000 0.205 71 K C 1.943 178.493 176.600 -0.083 0.000 1.049 71 K CA 1.229 57.478 56.287 -0.063 0.000 0.936 71 K CB -0.201 32.281 32.500 -0.030 0.000 0.722 71 K HN 0.434 nan 8.250 nan 0.000 0.446 72 A N 0.533 123.309 122.820 -0.074 0.000 1.908 72 A HA -0.212 4.105 4.320 -0.004 0.000 0.218 72 A C 2.060 179.594 177.584 -0.084 0.000 1.181 72 A CA 1.542 53.535 52.037 -0.072 0.000 0.627 72 A CB -0.850 18.117 19.000 -0.056 0.000 0.818 72 A HN 0.617 nan 8.150 nan 0.000 0.445 73 Y N 0.329 120.506 120.300 -0.206 0.000 2.153 73 Y HA -0.026 4.522 4.550 -0.003 0.000 0.289 73 Y C 1.877 177.575 175.900 -0.337 0.000 1.127 73 Y CA 1.575 59.530 58.100 -0.242 0.000 1.131 73 Y CB -0.394 37.911 38.460 -0.259 0.000 0.995 73 Y HN 0.170 nan 8.280 nan 0.000 0.505 74 L N 0.868 121.787 121.223 -0.506 0.000 2.349 74 L HA -0.160 4.178 4.340 -0.004 0.000 0.220 74 L C 1.718 178.374 176.870 -0.356 0.000 1.130 74 L CA 1.554 55.953 54.840 -0.736 0.000 0.791 74 L CB -0.578 41.255 42.059 -0.376 0.000 0.918 74 L HN 0.503 nan 8.230 nan 0.000 0.444 75 I N -4.277 116.088 120.570 -0.342 0.000 3.974 75 I HA 0.214 4.382 4.170 -0.004 0.000 0.334 75 I C 0.863 176.500 176.117 -0.800 0.000 1.437 75 I CA -0.500 60.556 61.300 -0.407 0.000 1.113 75 I CB 0.162 38.092 38.000 -0.116 0.000 1.063 75 I HN 0.018 nan 8.210 nan 0.000 0.400 76 S N 0.471 115.772 115.700 -0.665 0.000 2.617 76 S HA 0.179 4.647 4.470 -0.004 0.000 0.269 76 S C 1.126 175.371 174.600 -0.593 0.000 1.292 76 S CA -0.235 57.657 58.200 -0.513 0.000 1.010 76 S CB 1.968 64.987 63.200 -0.301 0.000 0.944 76 S HN 0.477 nan 8.310 nan 0.000 0.536 77 E N 1.129 121.133 120.200 -0.327 0.000 2.065 77 E HA -0.343 4.005 4.350 -0.004 0.000 0.201 77 E C 1.710 178.227 176.600 -0.138 0.000 1.016 77 E CA 1.861 58.162 56.400 -0.166 0.000 0.818 77 E CB -0.351 29.318 29.700 -0.052 0.000 0.749 77 E HN 0.898 nan 8.360 nan 0.000 0.453 78 E N -0.789 119.344 120.200 -0.111 0.000 2.086 78 E HA -0.234 4.113 4.350 -0.004 0.000 0.200 78 E C 1.921 178.481 176.600 -0.067 0.000 1.012 78 E CA 1.584 57.957 56.400 -0.045 0.000 0.812 78 E CB -0.288 29.433 29.700 0.035 0.000 0.743 78 E HN 0.364 nan 8.360 nan 0.000 0.453 79 F N -0.244 119.466 119.950 -0.399 0.000 2.293 79 F HA -0.066 4.458 4.527 -0.004 0.000 0.297 79 F C 1.676 177.362 175.800 -0.190 0.000 1.089 79 F CA 0.716 58.470 58.000 -0.409 0.000 1.377 79 F CB -0.037 38.526 39.000 -0.728 0.000 1.051 79 F HN 0.040 nan 8.300 nan 0.000 0.511 80 F N 0.391 120.121 119.950 -0.367 0.000 2.259 80 F HA -0.097 4.428 4.527 -0.005 0.000 0.298 80 F C 2.331 177.691 175.800 -0.733 0.000 1.088 80 F CA 0.636 58.221 58.000 -0.692 0.000 1.358 80 F CB -1.470 37.288 39.000 -0.405 0.000 1.040 80 F HN 0.055 nan 8.300 nan 0.000 0.505 81 N N 0.498 119.067 118.700 -0.219 0.000 2.188 81 N HA -0.119 4.618 4.740 -0.004 0.000 0.184 81 N C 2.056 177.428 175.510 -0.230 0.000 1.018 81 N CA 0.882 53.822 53.050 -0.183 0.000 0.858 81 N CB -0.205 38.234 38.487 -0.080 0.000 0.989 81 N HN 0.280 nan 8.380 nan 0.000 0.426 82 L N 0.863 121.916 121.223 -0.284 0.000 2.056 82 L HA -0.087 4.250 4.340 -0.004 0.000 0.207 82 L C 2.317 178.974 176.870 -0.354 0.000 1.078 82 L CA 0.770 55.447 54.840 -0.271 0.000 0.749 82 L CB -0.419 41.481 42.059 -0.265 0.000 0.901 82 L HN 0.124 nan 8.230 nan 0.000 0.433 83 L N -0.265 120.587 121.223 -0.617 0.000 2.141 83 L HA -0.124 4.214 4.340 -0.004 0.000 0.209 83 L C 2.735 179.377 176.870 -0.381 0.000 1.094 83 L CA 0.919 55.390 54.840 -0.615 0.000 0.763 83 L CB -0.627 40.740 42.059 -1.153 0.000 0.908 83 L HN 0.225 nan 8.230 nan 0.000 0.437 84 A N -0.644 121.862 122.820 -0.523 0.000 2.119 84 A HA -0.165 4.153 4.320 -0.004 0.000 0.217 84 A C 2.156 179.724 177.584 -0.027 0.000 1.153 84 A CA 0.809 52.717 52.037 -0.214 0.000 0.692 84 A CB -0.272 18.568 19.000 -0.266 0.000 0.799 84 A HN 0.459 nan 8.150 nan 0.000 0.458 85 Q N -0.136 119.634 119.800 -0.050 0.000 2.096 85 Q HA -0.224 4.113 4.340 -0.004 0.000 0.204 85 Q C 2.062 178.091 176.000 0.048 0.000 0.982 85 Q CA 1.750 57.557 55.803 0.007 0.000 0.850 85 Q CB -0.269 28.468 28.738 -0.002 0.000 0.901 85 Q HN 0.741 nan 8.270 nan 0.000 0.422 86 K N 1.003 121.450 120.400 0.078 0.000 2.281 86 K HA -0.159 4.159 4.320 -0.004 0.000 0.203 86 K C 1.495 178.160 176.600 0.108 0.000 1.046 86 K CA 0.963 57.308 56.287 0.097 0.000 0.938 86 K CB 0.049 32.627 32.500 0.130 0.000 0.737 86 K HN 0.232 nan 8.250 nan 0.000 0.458 87 L N 0.549 121.854 121.223 0.135 0.000 2.554 87 L HA 0.109 4.446 4.340 -0.004 0.000 0.225 87 L C -0.211 176.748 176.870 0.147 0.000 1.104 87 L CA 0.037 54.962 54.840 0.143 0.000 0.866 87 L CB -0.121 42.047 42.059 0.183 0.000 1.047 87 L HN 0.161 nan 8.230 nan 0.000 0.468 88 E N 0.410 120.621 120.200 0.018 0.000 2.252 88 E HA -0.247 4.101 4.350 -0.004 0.000 0.218 88 E C 0.977 177.382 176.600 -0.325 0.000 1.253 88 E CA 0.001 56.246 56.400 -0.259 0.000 0.705 88 E CB -1.758 27.839 29.700 -0.171 0.000 1.172 88 E HN 0.508 nan 8.360 nan 0.000 0.369 89 L N 0.039 121.189 121.223 -0.123 0.000 2.191 89 L HA -0.199 4.139 4.340 -0.004 0.000 0.212 89 L C 2.482 179.313 176.870 -0.064 0.000 1.103 89 L CA 1.937 56.815 54.840 0.063 0.000 0.769 89 L CB -0.684 41.431 42.059 0.092 0.000 0.908 89 L HN 0.525 nan 8.230 nan 0.000 0.438 90 H N 0.744 119.828 119.070 0.025 0.000 2.460 90 H HA -0.206 4.347 4.556 -0.004 0.000 0.297 90 H C 1.730 176.995 175.328 -0.104 0.000 1.103 90 H CA 1.433 57.464 56.048 -0.029 0.000 1.292 90 H CB -0.667 29.074 29.762 -0.035 0.000 1.376 90 H HN 0.416 nan 8.280 nan 0.000 0.531 91 K N -0.596 119.702 120.400 -0.170 0.000 2.417 91 K HA 0.099 4.417 4.320 -0.004 0.000 0.196 91 K C 0.036 176.287 176.600 -0.583 0.000 1.023 91 K CA 0.239 56.334 56.287 -0.320 0.000 1.122 91 K CB 0.229 32.471 32.500 -0.431 0.000 0.850 91 K HN 0.309 nan 8.250 nan 0.000 0.521 92 F N 1.087 121.015 119.950 -0.038 0.000 2.778 92 F HA 0.366 4.891 4.527 -0.004 0.000 0.314 92 F C 0.820 176.582 175.800 -0.063 0.000 1.073 92 F CA -0.927 57.039 58.000 -0.056 0.000 1.218 92 F CB 0.293 39.247 39.000 -0.077 0.000 1.037 92 F HN -0.183 nan 8.300 nan 0.000 0.594 93 I N 2.469 123.105 120.570 0.110 0.000 2.648 93 I HA 0.031 4.198 4.170 -0.004 0.000 0.284 93 I C 0.324 176.428 176.117 -0.022 0.000 1.153 93 I CA 0.298 61.631 61.300 0.055 0.000 1.426 93 I CB 0.451 38.493 38.000 0.069 0.000 1.381 93 I HN -0.073 nan 8.210 nan 0.000 0.571 94 R N 6.413 126.849 120.500 -0.107 0.000 2.215 94 R HA 0.561 4.899 4.340 -0.004 0.000 0.336 94 R C -1.006 175.202 176.300 -0.153 0.000 0.996 94 R CA -0.807 55.077 56.100 -0.359 0.000 0.847 94 R CB 1.377 31.121 30.300 -0.927 0.000 1.127 94 R HN 0.398 nan 8.270 nan 0.000 0.465 95 I N 1.926 122.525 120.570 0.049 0.000 2.647 95 I HA 0.287 4.455 4.170 -0.004 0.000 0.295 95 I C -1.283 175.003 176.117 0.283 0.000 1.078 95 I CA -1.147 60.266 61.300 0.188 0.000 1.048 95 I CB 2.014 40.049 38.000 0.058 0.000 1.239 95 I HN 0.229 nan 8.210 nan 0.000 0.421 96 K N 6.014 126.581 120.400 0.278 0.000 2.293 96 K HA 0.554 4.872 4.320 -0.004 0.000 0.267 96 K C 0.196 176.854 176.600 0.097 0.000 1.010 96 K CA -0.251 56.141 56.287 0.175 0.000 0.875 96 K CB 0.457 33.022 32.500 0.108 0.000 1.106 96 K HN 0.518 nan 8.250 nan 0.000 0.450 97 R N 0.673 121.212 120.500 0.066 0.000 3.913 97 R HA -0.240 4.098 4.340 -0.004 0.000 0.308 97 R C 0.553 176.869 176.300 0.027 0.000 1.225 97 R CA 1.023 57.146 56.100 0.038 0.000 0.869 97 R CB -2.420 27.896 30.300 0.027 0.000 1.266 97 R HN 0.616 nan 8.270 nan 0.000 0.534 98 G N 0.746 109.560 108.800 0.023 0.000 2.535 98 G HA2 0.459 4.417 3.960 -0.004 0.000 0.303 98 G HA3 0.459 4.417 3.960 -0.004 0.000 0.303 98 G C -0.995 173.892 174.900 -0.023 0.000 1.237 98 G CA -0.816 44.271 45.100 -0.021 0.000 0.986 98 G HN 0.074 nan 8.290 nan 0.000 0.494 99 K N 0.413 120.790 120.400 -0.037 0.000 2.450 99 K HA 0.339 4.657 4.320 -0.004 0.000 0.257 99 K C 0.016 176.598 176.600 -0.031 0.000 0.953 99 K CA -0.674 55.600 56.287 -0.022 0.000 0.844 99 K CB 1.024 33.518 32.500 -0.010 0.000 1.103 99 K HN 0.353 nan 8.250 nan 0.000 0.429 100 I N 5.460 126.021 120.570 -0.016 0.000 3.058 100 I HA -0.153 4.015 4.170 -0.004 0.000 0.316 100 I C 0.405 176.529 176.117 0.012 0.000 1.173 100 I CA -0.029 61.271 61.300 -0.001 0.000 2.135 100 I CB -1.383 36.637 38.000 0.033 0.000 1.632 100 I HN 0.612 nan 8.210 nan 0.000 1.019 101 N N 3.775 122.478 118.700 0.005 0.000 2.327 101 N HA 0.039 4.777 4.740 -0.004 0.000 0.257 101 N C 0.779 176.308 175.510 0.031 0.000 1.281 101 N CA -0.489 52.572 53.050 0.019 0.000 0.942 101 N CB 0.499 38.998 38.487 0.019 0.000 1.199 101 N HN 0.225 nan 8.380 nan 0.000 0.532 102 E N -1.131 119.087 120.200 0.030 0.000 2.333 102 E HA -0.122 4.226 4.350 -0.004 0.000 0.198 102 E C 0.890 177.515 176.600 0.042 0.000 1.007 102 E CA 1.250 57.668 56.400 0.030 0.000 0.845 102 E CB -0.416 29.297 29.700 0.022 0.000 0.766 102 E HN 0.683 nan 8.360 nan 0.000 0.507 103 T N 1.371 115.958 114.554 0.054 0.000 2.894 103 T HA -0.008 4.340 4.350 -0.004 0.000 0.258 103 T C 1.945 176.705 174.700 0.101 0.000 1.043 103 T CA 0.187 62.335 62.100 0.079 0.000 1.141 103 T CB 0.122 69.044 68.868 0.090 0.000 0.873 103 T HN 0.030 nan 8.240 nan 0.000 0.449 104 I N 1.546 122.170 120.570 0.090 0.000 2.142 104 I HA -0.095 4.073 4.170 -0.004 0.000 0.240 104 I C 2.385 178.522 176.117 0.034 0.000 1.078 104 I CA 1.323 62.684 61.300 0.102 0.000 1.343 104 I CB -1.219 36.819 38.000 0.062 0.000 1.046 104 I HN 0.252 nan 8.210 nan 0.000 0.405 105 I N 0.993 121.588 120.570 0.042 0.000 2.145 105 I HA -0.288 3.879 4.170 -0.004 0.000 0.244 105 I C 2.710 178.871 176.117 0.072 0.000 1.075 105 I CA 1.806 63.132 61.300 0.043 0.000 1.332 105 I CB -0.943 37.081 38.000 0.040 0.000 1.033 105 I HN 0.280 nan 8.210 nan 0.000 0.410 106 G N 0.334 109.190 108.800 0.093 0.000 2.469 106 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.219 106 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.219 106 G C 1.297 176.328 174.900 0.218 0.000 1.150 106 G CA 1.187 46.401 45.100 0.190 0.000 0.763 106 G HN 0.328 nan 8.290 nan 0.000 0.561 107 D N 0.035 120.483 120.400 0.081 0.000 2.149 107 D HA -0.049 4.589 4.640 -0.004 0.000 0.201 107 D C 2.789 178.954 176.300 -0.225 0.000 0.972 107 D CA 0.604 54.590 54.000 -0.024 0.000 0.835 107 D CB -0.212 40.570 40.800 -0.030 0.000 0.966 107 D HN 0.226 nan 8.370 nan 0.000 0.476 108 V N 1.173 120.899 119.914 -0.312 0.000 2.427 108 V HA -0.209 3.909 4.120 -0.004 0.000 0.248 108 V C 2.154 178.223 176.094 -0.043 0.000 1.051 108 V CA 0.983 63.112 62.300 -0.285 0.000 1.048 108 V CB -0.580 31.132 31.823 -0.184 0.000 0.666 108 V HN 0.048 nan 8.190 nan 0.000 0.456 109 F N 1.593 121.491 119.950 -0.085 0.000 2.069 109 F HA -0.222 4.302 4.527 -0.004 0.000 0.298 109 F C 2.391 178.212 175.800 0.035 0.000 1.113 109 F CA 2.279 60.261 58.000 -0.031 0.000 1.214 109 F CB -0.360 38.598 39.000 -0.070 0.000 0.978 109 F HN 0.217 nan 8.300 nan 0.000 0.474 110 E N 0.161 120.404 120.200 0.071 0.000 2.058 110 E HA -0.224 4.124 4.350 -0.004 0.000 0.194 110 E C 2.353 178.951 176.600 -0.002 0.000 0.997 110 E CA 1.235 57.635 56.400 -0.001 0.000 0.801 110 E CB -0.571 29.203 29.700 0.122 0.000 0.746 110 E HN 0.489 nan 8.360 nan 0.000 0.450 111 A N 1.124 123.943 122.820 -0.002 0.000 1.978 111 A HA -0.166 4.152 4.320 -0.004 0.000 0.220 111 A C 2.187 179.755 177.584 -0.026 0.000 1.170 111 A CA 1.021 53.071 52.037 0.023 0.000 0.636 111 A CB -0.619 18.402 19.000 0.034 0.000 0.810 111 A HN 0.159 nan 8.150 nan 0.000 0.448 112 L N -2.560 118.582 121.223 -0.135 0.000 2.083 112 L HA -0.218 4.120 4.340 -0.004 0.000 0.209 112 L C 2.472 179.126 176.870 -0.361 0.000 1.083 112 L CA 1.356 56.033 54.840 -0.271 0.000 0.752 112 L CB -0.342 41.457 42.059 -0.434 0.000 0.899 112 L HN 0.661 nan 8.230 nan 0.000 0.433 113 W N -1.265 119.945 121.300 -0.149 0.000 2.584 113 W HA -0.011 4.646 4.660 -0.004 0.000 0.264 113 W C 2.494 178.988 176.519 -0.042 0.000 1.264 113 W CA 0.638 57.912 57.345 -0.118 0.000 1.306 113 W CB -0.179 29.161 29.460 -0.200 0.000 1.110 113 W HN 0.081 nan 8.180 nan 0.000 0.606 114 A N 0.359 123.261 122.820 0.135 0.000 1.897 114 A HA 0.029 4.346 4.320 -0.004 0.000 0.215 114 A C 2.080 179.778 177.584 0.191 0.000 1.181 114 A CA 1.808 53.940 52.037 0.158 0.000 0.620 114 A CB -1.138 17.934 19.000 0.120 0.000 0.821 114 A HN 0.134 nan 8.150 nan 0.000 0.443 115 A N -0.531 122.370 122.820 0.135 0.000 1.972 115 A HA 0.025 4.343 4.320 -0.004 0.000 0.219 115 A C 2.188 179.869 177.584 0.162 0.000 1.169 115 A CA 1.740 53.896 52.037 0.198 0.000 0.635 115 A CB -0.736 18.397 19.000 0.221 0.000 0.810 115 A HN 0.341 nan 8.150 nan 0.000 0.446 116 V N -1.410 118.493 119.914 -0.019 0.000 2.323 116 V HA -0.235 3.882 4.120 -0.004 0.000 0.244 116 V C 2.277 178.223 176.094 -0.248 0.000 1.041 116 V CA 1.943 63.996 62.300 -0.412 0.000 1.025 116 V CB -1.003 30.515 31.823 -0.508 0.000 0.656 116 V HN 0.712 nan 8.190 nan 0.000 0.451 117 Y N 0.982 121.216 120.300 -0.110 0.000 2.053 117 Y HA -0.305 4.242 4.550 -0.004 0.000 0.277 117 Y C 2.256 178.147 175.900 -0.015 0.000 1.159 117 Y CA 1.943 60.031 58.100 -0.020 0.000 1.125 117 Y CB -0.552 37.935 38.460 0.045 0.000 0.969 117 Y HN 0.186 nan 8.280 nan 0.000 0.492 118 I N 0.197 120.694 120.570 -0.122 0.000 2.091 118 I HA -0.351 3.817 4.170 -0.004 0.000 0.239 118 I C 2.222 178.261 176.117 -0.130 0.000 1.061 118 I CA 2.159 63.348 61.300 -0.185 0.000 1.317 118 I CB -0.614 37.389 38.000 0.006 0.000 1.031 118 I HN 0.238 nan 8.210 nan 0.000 0.401 119 D N -0.025 120.336 120.400 -0.064 0.000 2.263 119 D HA -0.190 4.448 4.640 -0.004 0.000 0.208 119 D C 2.077 178.355 176.300 -0.037 0.000 0.971 119 D CA 0.939 54.918 54.000 -0.036 0.000 0.867 119 D CB 0.049 40.792 40.800 -0.094 0.000 0.929 119 D HN 0.093 nan 8.370 nan 0.000 0.492 120 S N -1.443 114.199 115.700 -0.097 0.000 2.607 120 S HA 0.174 4.642 4.470 -0.004 0.000 0.224 120 S C 1.433 176.014 174.600 -0.030 0.000 0.969 120 S CA 0.857 59.061 58.200 0.006 0.000 0.927 120 S CB -0.433 62.797 63.200 0.050 0.000 0.772 120 S HN 0.489 nan 8.310 nan 0.000 0.533 121 G N 1.817 110.559 108.800 -0.097 0.000 2.136 121 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.242 121 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.242 121 G C 0.272 175.057 174.900 -0.192 0.000 0.989 121 G CA -0.052 44.985 45.100 -0.106 0.000 0.682 121 G HN 0.597 nan 8.290 nan 0.000 0.522 122 R N -1.141 119.120 120.500 -0.397 0.000 3.527 122 R HA -0.150 4.188 4.340 -0.004 0.000 0.288 122 R C -0.356 175.774 176.300 -0.284 0.000 1.146 122 R CA 0.908 56.509 56.100 -0.832 0.000 0.778 122 R CB -1.894 28.054 30.300 -0.587 0.000 1.289 122 R HN 0.484 nan 8.270 nan 0.000 0.454 123 D N 0.357 120.737 120.400 -0.035 0.000 2.393 123 D HA 0.341 4.979 4.640 -0.004 0.000 0.232 123 D C 1.009 177.532 176.300 0.371 0.000 1.192 123 D CA 0.523 54.633 54.000 0.183 0.000 0.882 123 D CB 1.037 41.952 40.800 0.192 0.000 1.038 123 D HN 0.349 nan 8.370 nan 0.000 0.499 124 A N 4.589 127.665 122.820 0.426 0.000 2.119 124 A HA -0.106 4.211 4.320 -0.004 0.000 0.216 124 A C 1.804 179.549 177.584 0.269 0.000 1.152 124 A CA 0.490 52.772 52.037 0.409 0.000 0.708 124 A CB 0.002 19.207 19.000 0.342 0.000 0.805 124 A HN 0.507 nan 8.150 nan 0.000 0.460 125 N N -0.538 118.294 118.700 0.219 0.000 2.148 125 N HA -0.090 4.648 4.740 -0.004 0.000 0.186 125 N C 1.484 177.059 175.510 0.108 0.000 1.031 125 N CA 1.347 54.482 53.050 0.142 0.000 0.848 125 N CB -0.651 37.926 38.487 0.151 0.000 1.005 125 N HN 0.469 nan 8.380 nan 0.000 0.427 126 F N 2.636 122.601 119.950 0.025 0.000 2.095 126 F HA -0.156 4.369 4.527 -0.004 0.000 0.298 126 F C 2.139 177.921 175.800 -0.030 0.000 1.104 126 F CA 1.394 59.396 58.000 0.004 0.000 1.232 126 F CB -0.968 38.046 39.000 0.022 0.000 0.987 126 F HN -0.055 nan 8.300 nan 0.000 0.475 127 T N 0.899 115.327 114.554 -0.210 0.000 2.788 127 T HA -0.204 4.144 4.350 -0.004 0.000 0.268 127 T C 2.148 176.536 174.700 -0.519 0.000 1.044 127 T CA 1.519 63.458 62.100 -0.269 0.000 1.139 127 T CB -0.396 68.552 68.868 0.133 0.000 0.867 127 T HN 0.299 nan 8.240 nan 0.000 0.454 128 R N 0.854 120.932 120.500 -0.704 0.000 2.115 128 R HA -0.095 4.243 4.340 -0.004 0.000 0.230 128 R C 1.968 177.604 176.300 -1.106 0.000 1.111 128 R CA 1.129 56.301 56.100 -1.548 0.000 0.976 128 R CB 0.015 29.662 30.300 -1.087 0.000 0.870 128 R HN 0.254 nan 8.270 nan 0.000 0.445 129 E N 0.841 120.726 120.200 -0.525 0.000 2.112 129 E HA -0.127 4.221 4.350 -0.004 0.000 0.190 129 E C 2.089 178.544 176.600 -0.242 0.000 0.979 129 E CA 0.587 56.835 56.400 -0.253 0.000 0.814 129 E CB -0.227 29.456 29.700 -0.028 0.000 0.762 129 E HN 0.375 nan 8.360 nan 0.000 0.460 130 L N -0.005 121.019 121.223 -0.332 0.000 2.017 130 L HA -0.180 4.158 4.340 -0.004 0.000 0.208 130 L C 2.440 179.210 176.870 -0.167 0.000 1.073 130 L CA 1.188 55.921 54.840 -0.178 0.000 0.745 130 L CB -0.372 41.611 42.059 -0.125 0.000 0.894 130 L HN 0.075 nan 8.230 nan 0.000 0.432 131 F N -0.335 119.228 119.950 -0.646 0.000 2.091 131 F HA -0.336 4.189 4.527 -0.004 0.000 0.299 131 F C 2.361 177.934 175.800 -0.378 0.000 1.103 131 F CA 1.762 59.228 58.000 -0.890 0.000 1.228 131 F CB -0.340 37.845 39.000 -1.358 0.000 0.984 131 F HN 0.014 nan 8.300 nan 0.000 0.477 132 Y N 0.664 120.829 120.300 -0.225 0.000 2.163 132 Y HA -0.148 4.400 4.550 -0.003 0.000 0.288 132 Y C 2.411 178.172 175.900 -0.232 0.000 1.136 132 Y CA 1.078 59.070 58.100 -0.180 0.000 1.147 132 Y CB -1.277 37.110 38.460 -0.121 0.000 0.987 132 Y HN 0.037 nan 8.280 nan 0.000 0.509 133 K N -0.078 120.291 120.400 -0.051 0.000 2.160 133 K HA -0.189 4.129 4.320 -0.004 0.000 0.206 133 K C 1.866 178.333 176.600 -0.221 0.000 1.047 133 K CA 1.458 57.687 56.287 -0.097 0.000 0.930 133 K CB -0.372 32.087 32.500 -0.068 0.000 0.720 133 K HN 0.331 nan 8.250 nan 0.000 0.450 134 L N -1.496 119.465 121.223 -0.436 0.000 2.298 134 L HA 0.032 4.370 4.340 -0.004 0.000 0.209 134 L C 1.046 177.332 176.870 -0.974 0.000 1.084 134 L CA 0.554 54.903 54.840 -0.819 0.000 0.816 134 L CB 0.235 41.508 42.059 -1.310 0.000 0.967 134 L HN 0.053 nan 8.230 nan 0.000 0.460 135 F N -1.797 117.983 119.950 -0.283 0.000 2.798 135 F HA 0.211 4.736 4.527 -0.003 0.000 0.328 135 F C 1.884 177.618 175.800 -0.110 0.000 1.098 135 F CA -0.539 57.307 58.000 -0.257 0.000 1.172 135 F CB -0.105 38.593 39.000 -0.504 0.000 1.072 135 F HN -0.215 nan 8.300 nan 0.000 0.555 136 K N 1.708 122.137 120.400 0.049 0.000 2.044 136 K HA -0.261 4.057 4.320 -0.004 0.000 0.210 136 K C 2.097 178.669 176.600 -0.047 0.000 1.049 136 K CA 2.172 58.450 56.287 -0.015 0.000 0.927 136 K CB -0.119 32.285 32.500 -0.160 0.000 0.713 136 K HN 0.399 nan 8.250 nan 0.000 0.443 137 E N 0.404 120.577 120.200 -0.044 0.000 2.058 137 E HA -0.255 4.093 4.350 -0.004 0.000 0.194 137 E C 1.500 178.115 176.600 0.025 0.000 0.997 137 E CA 1.785 58.163 56.400 -0.036 0.000 0.801 137 E CB -0.079 29.602 29.700 -0.032 0.000 0.746 137 E HN 0.371 nan 8.360 nan 0.000 0.450 138 D N 0.466 120.915 120.400 0.082 0.000 2.104 138 D HA -0.164 4.473 4.640 -0.004 0.000 0.194 138 D C 2.194 178.638 176.300 0.240 0.000 0.994 138 D CA 1.383 55.471 54.000 0.147 0.000 0.830 138 D CB -0.164 40.723 40.800 0.146 0.000 0.959 138 D HN 0.347 nan 8.370 nan 0.000 0.452 139 I N 0.537 121.263 120.570 0.260 0.000 2.179 139 I HA -0.248 3.919 4.170 -0.004 0.000 0.242 139 I C 2.328 178.510 176.117 0.109 0.000 1.088 139 I CA 0.474 61.940 61.300 0.276 0.000 1.357 139 I CB -0.146 38.020 38.000 0.276 0.000 1.051 139 I HN -0.012 nan 8.210 nan 0.000 0.409 140 L N 0.208 121.431 121.223 -0.000 0.000 2.131 140 L HA -0.189 4.149 4.340 -0.004 0.000 0.210 140 L C 2.690 179.554 176.870 -0.010 0.000 1.092 140 L CA 1.584 56.369 54.840 -0.092 0.000 0.759 140 L CB -0.935 40.979 42.059 -0.242 0.000 0.903 140 L HN 0.134 nan 8.230 nan 0.000 0.435 141 S N -1.238 114.481 115.700 0.033 0.000 2.345 141 S HA -0.117 4.351 4.470 -0.004 0.000 0.220 141 S C 2.141 176.787 174.600 0.076 0.000 1.031 141 S CA 1.067 59.298 58.200 0.053 0.000 0.996 141 S CB -0.187 63.054 63.200 0.069 0.000 0.882 141 S HN 0.495 nan 8.310 nan 0.000 0.445 142 A N 1.224 124.117 122.820 0.122 0.000 1.940 142 A HA -0.036 4.282 4.320 -0.004 0.000 0.219 142 A C 2.037 179.649 177.584 0.046 0.000 1.176 142 A CA 1.358 53.463 52.037 0.114 0.000 0.631 142 A CB -0.702 18.403 19.000 0.175 0.000 0.814 142 A HN 0.606 nan 8.150 nan 0.000 0.446 143 I N -0.868 119.732 120.570 0.050 0.000 2.252 143 I HA -0.227 3.940 4.170 -0.004 0.000 0.245 143 I C 2.516 178.689 176.117 0.094 0.000 1.102 143 I CA 1.696 63.036 61.300 0.067 0.000 1.385 143 I CB -0.282 37.772 38.000 0.089 0.000 1.064 143 I HN 0.366 nan 8.210 nan 0.000 0.414 144 K N 1.520 121.964 120.400 0.072 0.000 2.103 144 K HA -0.220 4.098 4.320 -0.004 0.000 0.207 144 K C 1.608 178.247 176.600 0.066 0.000 1.048 144 K CA 1.878 58.206 56.287 0.068 0.000 0.930 144 K CB 0.024 32.551 32.500 0.045 0.000 0.716 144 K HN 0.502 nan 8.250 nan 0.000 0.444 145 E N -0.455 119.774 120.200 0.049 0.000 2.465 145 E HA 0.114 4.462 4.350 -0.004 0.000 0.195 145 E C 0.310 176.914 176.600 0.007 0.000 1.028 145 E CA -0.390 56.028 56.400 0.029 0.000 0.899 145 E CB 0.480 30.188 29.700 0.014 0.000 1.032 145 E HN 0.218 nan 8.360 nan 0.000 0.468 146 G N 1.743 110.559 108.800 0.026 0.000 2.484 146 G HA2 0.104 4.062 3.960 -0.004 0.000 0.235 146 G HA3 0.104 4.062 3.960 -0.004 0.000 0.235 146 G C -0.529 174.347 174.900 -0.039 0.000 1.282 146 G CA -0.376 44.690 45.100 -0.056 0.000 0.857 146 G HN 0.263 nan 8.290 nan 0.000 0.571 147 R N 1.231 121.619 120.500 -0.187 0.000 2.522 147 R HA 0.290 4.628 4.340 -0.004 0.000 0.273 147 R C -1.321 174.841 176.300 -0.231 0.000 1.133 147 R CA -0.706 55.316 56.100 -0.130 0.000 0.969 147 R CB 1.631 31.891 30.300 -0.067 0.000 1.235 147 R HN 0.399 nan 8.270 nan 0.000 0.433 148 V N 4.964 124.750 119.914 -0.215 0.000 2.485 148 V HA 0.096 4.214 4.120 -0.004 0.000 0.287 148 V C 0.130 176.140 176.094 -0.140 0.000 1.022 148 V CA 0.416 62.596 62.300 -0.200 0.000 1.067 148 V CB 0.814 32.561 31.823 -0.127 0.000 0.967 148 V HN 0.632 nan 8.190 nan 0.000 0.479 149 K N 5.464 125.769 120.400 -0.159 0.000 2.423 149 K HA 0.354 4.671 4.320 -0.004 0.000 0.234 149 K C -0.239 176.271 176.600 -0.151 0.000 1.051 149 K CA -0.492 55.706 56.287 -0.150 0.000 1.021 149 K CB 0.913 33.314 32.500 -0.166 0.000 1.474 149 K HN 0.540 nan 8.250 nan 0.000 0.474 150 K N 2.733 123.052 120.400 -0.134 0.000 2.436 150 K HA -0.027 4.291 4.320 -0.004 0.000 0.275 150 K C 0.301 176.780 176.600 -0.201 0.000 0.999 150 K CA 0.095 56.303 56.287 -0.132 0.000 0.980 150 K CB 0.433 32.878 32.500 -0.092 0.000 0.919 150 K HN 0.586 nan 8.250 nan 0.000 0.484 151 D N 1.680 121.973 120.400 -0.180 0.000 2.354 151 D HA -0.036 4.602 4.640 -0.004 0.000 0.247 151 D C 0.740 176.924 176.300 -0.193 0.000 1.138 151 D CA -0.238 53.614 54.000 -0.246 0.000 0.958 151 D CB 0.469 41.191 40.800 -0.130 0.000 1.144 151 D HN 0.399 nan 8.370 nan 0.000 0.458 152 Y N 0.551 120.844 120.300 -0.011 0.000 2.081 152 Y HA -0.212 4.336 4.550 -0.004 0.000 0.280 152 Y C 2.695 178.612 175.900 0.027 0.000 1.163 152 Y CA 1.545 59.648 58.100 0.006 0.000 1.135 152 Y CB -0.656 37.808 38.460 0.007 0.000 0.970 152 Y HN 0.416 nan 8.280 nan 0.000 0.498 153 K N -0.635 119.868 120.400 0.171 0.000 2.074 153 K HA -0.179 4.139 4.320 -0.004 0.000 0.209 153 K C 2.129 178.798 176.600 0.116 0.000 1.048 153 K CA 2.078 58.450 56.287 0.141 0.000 0.926 153 K CB -0.378 32.142 32.500 0.033 0.000 0.713 153 K HN 0.256 nan 8.250 nan 0.000 0.444 154 T N 1.074 115.662 114.554 0.057 0.000 2.737 154 T HA -0.084 4.263 4.350 -0.004 0.000 0.265 154 T C 1.802 176.524 174.700 0.038 0.000 1.038 154 T CA 1.352 63.472 62.100 0.034 0.000 1.144 154 T CB -0.184 68.681 68.868 -0.006 0.000 0.866 154 T HN 0.129 nan 8.240 nan 0.000 0.434 155 I N 0.834 121.424 120.570 0.033 0.000 2.127 155 I HA -0.176 3.992 4.170 -0.004 0.000 0.241 155 I C 2.366 178.515 176.117 0.054 0.000 1.075 155 I CA 0.987 62.307 61.300 0.033 0.000 1.334 155 I CB -0.487 37.538 38.000 0.042 0.000 1.040 155 I HN 0.170 nan 8.210 nan 0.000 0.405 156 L N 1.028 122.308 121.223 0.095 0.000 1.989 156 L HA -0.283 4.055 4.340 -0.004 0.000 0.211 156 L C 2.658 179.575 176.870 0.078 0.000 1.071 156 L CA 2.157 57.053 54.840 0.093 0.000 0.749 156 L CB -0.982 41.161 42.059 0.141 0.000 0.890 156 L HN 0.358 nan 8.230 nan 0.000 0.431 157 Q N -0.765 119.092 119.800 0.095 0.000 2.181 157 Q HA -0.283 4.055 4.340 -0.004 0.000 0.205 157 Q C 1.954 177.984 176.000 0.050 0.000 0.980 157 Q CA 2.167 58.019 55.803 0.081 0.000 0.862 157 Q CB -0.205 28.588 28.738 0.092 0.000 0.905 157 Q HN 0.674 nan 8.270 nan 0.000 0.429 158 E N -0.087 120.133 120.200 0.033 0.000 2.358 158 E HA 0.007 4.355 4.350 -0.004 0.000 0.195 158 E C 1.631 178.222 176.600 -0.014 0.000 1.010 158 E CA 0.603 57.009 56.400 0.010 0.000 0.856 158 E CB 0.184 29.887 29.700 0.004 0.000 0.795 158 E HN 0.470 nan 8.360 nan 0.000 0.504 159 I N 0.221 120.780 120.570 -0.018 0.000 2.400 159 I HA -0.175 3.993 4.170 -0.004 0.000 0.248 159 I C 2.382 178.435 176.117 -0.106 0.000 1.109 159 I CA 1.336 62.594 61.300 -0.071 0.000 1.425 159 I CB -0.303 37.656 38.000 -0.068 0.000 1.094 159 I HN 0.221 nan 8.210 nan 0.000 0.425 160 T N -1.735 112.811 114.554 -0.013 0.000 2.867 160 T HA -0.170 4.177 4.350 -0.004 0.000 0.268 160 T C 1.765 176.515 174.700 0.083 0.000 1.057 160 T CA 0.980 63.130 62.100 0.083 0.000 1.136 160 T CB -0.309 68.687 68.868 0.214 0.000 0.874 160 T HN 0.335 nan 8.240 nan 0.000 0.466 161 Q N 0.609 120.436 119.800 0.045 0.000 2.172 161 Q HA 0.038 4.376 4.340 -0.004 0.000 0.200 161 Q C 2.419 178.421 176.000 0.002 0.000 0.964 161 Q CA 1.046 56.875 55.803 0.044 0.000 0.855 161 Q CB -0.096 28.663 28.738 0.034 0.000 0.918 161 Q HN 0.593 nan 8.270 nan 0.000 0.444 162 K N 0.773 121.145 120.400 -0.046 0.000 2.031 162 K HA -0.124 4.193 4.320 -0.004 0.000 0.205 162 K C 2.047 178.567 176.600 -0.133 0.000 1.049 162 K CA 0.928 57.169 56.287 -0.076 0.000 0.939 162 K CB 0.092 32.540 32.500 -0.087 0.000 0.717 162 K HN -0.019 nan 8.250 nan 0.000 0.438 163 R N -1.081 119.262 120.500 -0.261 0.000 2.062 163 R HA -0.051 4.287 4.340 -0.004 0.000 0.226 163 R C 1.440 177.488 176.300 -0.421 0.000 1.125 163 R CA 1.465 57.275 56.100 -0.482 0.000 0.966 163 R CB 0.115 29.854 30.300 -0.935 0.000 0.861 163 R HN 0.384 nan 8.270 nan 0.000 0.433 164 W N -0.525 120.781 121.300 0.011 0.000 2.871 164 W HA 0.299 4.957 4.660 -0.004 0.000 0.340 164 W C 0.062 176.587 176.519 0.010 0.000 1.058 164 W CA -0.316 57.037 57.345 0.014 0.000 1.633 164 W CB 0.463 29.936 29.460 0.023 0.000 1.067 164 W HN 0.042 nan 8.180 nan 0.000 0.554 165 K N 0.864 121.369 120.400 0.176 0.000 3.230 165 K HA -0.213 4.105 4.320 -0.004 0.000 0.285 165 K C -0.346 176.329 176.600 0.124 0.000 1.196 165 K CA 0.995 57.351 56.287 0.115 0.000 0.838 165 K CB -1.480 31.074 32.500 0.090 0.000 1.262 165 K HN 0.276 nan 8.250 nan 0.000 0.492 166 E N 0.105 120.406 120.200 0.169 0.000 2.343 166 E HA 0.408 4.755 4.350 -0.004 0.000 0.270 166 E C -0.677 175.996 176.600 0.120 0.000 0.895 166 E CA -1.060 55.417 56.400 0.128 0.000 0.767 166 E CB 2.010 31.783 29.700 0.122 0.000 1.248 166 E HN 0.080 nan 8.360 nan 0.000 0.440 167 R N 1.816 122.358 120.500 0.069 0.000 2.540 167 R HA 0.414 4.752 4.340 -0.004 0.000 0.287 167 R C -2.161 174.138 176.300 -0.001 0.000 0.980 167 R CA -1.775 54.355 56.100 0.049 0.000 0.966 167 R CB 0.833 31.159 30.300 0.043 0.000 1.106 167 R HN 0.338 nan 8.270 nan 0.000 0.480 168 P HA 0.082 nan 4.420 nan 0.000 0.274 168 P C -1.079 176.021 177.300 -0.333 0.000 1.246 168 P CA -0.198 62.788 63.100 -0.190 0.000 0.795 168 P CB 0.886 32.435 31.700 -0.251 0.000 1.006 169 E N 0.101 120.072 120.200 -0.381 0.000 2.227 169 E HA 0.436 4.784 4.350 -0.004 0.000 0.268 169 E C -1.076 175.244 176.600 -0.467 0.000 0.907 169 E CA -0.515 55.696 56.400 -0.315 0.000 0.786 169 E CB 1.297 30.920 29.700 -0.127 0.000 1.191 169 E HN 0.393 nan 8.360 nan 0.000 0.411 170 Y N 0.940 121.250 120.300 0.017 0.000 2.429 170 Y HA 0.451 4.999 4.550 -0.003 0.000 0.342 170 Y C 0.096 176.003 175.900 0.012 0.000 1.004 170 Y CA -0.964 57.144 58.100 0.014 0.000 1.075 170 Y CB 1.666 40.130 38.460 0.006 0.000 1.214 170 Y HN 0.402 nan 8.280 nan 0.000 0.455 171 R N 2.481 123.075 120.500 0.156 0.000 2.651 171 R HA 0.617 4.955 4.340 -0.004 0.000 0.278 171 R C -2.165 174.192 176.300 0.096 0.000 1.010 171 R CA -1.037 55.122 56.100 0.099 0.000 0.896 171 R CB 1.569 31.903 30.300 0.057 0.000 1.211 171 R HN 0.676 nan 8.270 nan 0.000 0.456 172 L N 4.043 125.318 121.223 0.086 0.000 2.360 172 L HA 0.151 4.489 4.340 -0.004 0.000 0.276 172 L C 0.594 177.512 176.870 0.080 0.000 1.121 172 L CA -0.043 54.856 54.840 0.098 0.000 0.845 172 L CB 0.750 42.876 42.059 0.111 0.000 1.143 172 L HN 0.799 nan 8.230 nan 0.000 0.452 173 I N 1.942 122.560 120.570 0.080 0.000 2.927 173 I HA 0.151 4.318 4.170 -0.004 0.000 0.268 173 I C 0.638 176.782 176.117 0.044 0.000 1.153 173 I CA 0.867 62.199 61.300 0.054 0.000 1.459 173 I CB -0.623 37.406 38.000 0.048 0.000 1.149 173 I HN 0.767 nan 8.210 nan 0.000 0.443 174 S N -0.611 115.121 115.700 0.053 0.000 2.611 174 S HA 0.611 5.079 4.470 -0.004 0.000 0.270 174 S C -1.075 173.521 174.600 -0.008 0.000 1.131 174 S CA -0.789 57.421 58.200 0.017 0.000 0.826 174 S CB 2.279 65.476 63.200 -0.004 0.000 1.095 174 S HN -0.202 nan 8.310 nan 0.000 0.461 175 V N 1.210 121.069 119.914 -0.091 0.000 2.638 175 V HA 0.647 4.765 4.120 -0.004 0.000 0.306 175 V C -0.647 175.300 176.094 -0.244 0.000 1.052 175 V CA -0.445 61.700 62.300 -0.259 0.000 0.885 175 V CB 1.599 33.244 31.823 -0.296 0.000 0.999 175 V HN 0.970 nan 8.190 nan 0.000 0.424 176 E N 1.951 121.975 120.200 -0.294 0.000 2.336 176 E HA 0.768 5.116 4.350 -0.004 0.000 0.267 176 E C 0.146 176.596 176.600 -0.249 0.000 0.906 176 E CA -0.151 56.119 56.400 -0.216 0.000 0.781 176 E CB 2.473 32.086 29.700 -0.146 0.000 1.261 176 E HN 1.148 nan 8.360 nan 0.000 0.436 177 G N 1.671 110.354 108.800 -0.194 0.000 2.728 177 G HA2 -0.156 3.802 3.960 -0.004 0.000 0.294 177 G HA3 -0.156 3.802 3.960 -0.004 0.000 0.294 177 G C -2.769 171.997 174.900 -0.223 0.000 1.342 177 G CA -1.180 43.804 45.100 -0.192 0.000 0.866 177 G HN 0.405 nan 8.290 nan 0.000 0.534 178 P HA 0.439 nan 4.420 nan 0.000 0.274 178 P C 0.564 177.748 177.300 -0.194 0.000 1.237 178 P CA -0.290 62.714 63.100 -0.160 0.000 0.793 178 P CB 0.307 31.838 31.700 -0.281 0.000 0.977 179 H N -0.173 118.893 119.070 -0.006 0.000 2.422 179 H HA -0.156 4.399 4.556 -0.002 0.000 0.298 179 H C 1.669 177.031 175.328 0.056 0.000 1.098 179 H CA 1.840 57.910 56.048 0.036 0.000 1.315 179 H CB -0.522 29.297 29.762 0.096 0.000 1.382 179 H HN 0.564 nan 8.280 nan 0.000 0.523 180 H N -0.384 118.761 119.070 0.127 0.000 2.539 180 H HA 0.268 4.821 4.556 -0.003 0.000 0.267 180 H C -0.171 175.187 175.328 0.050 0.000 0.982 180 H CA 0.316 56.411 56.048 0.079 0.000 1.146 180 H CB 0.235 30.035 29.762 0.063 0.000 1.382 180 H HN 0.218 nan 8.280 nan 0.000 0.577 181 K N 1.383 121.568 120.400 -0.358 0.000 2.950 181 K HA 0.293 4.611 4.320 -0.004 0.000 0.199 181 K C -0.739 175.729 176.600 -0.220 0.000 1.144 181 K CA -0.234 55.895 56.287 -0.265 0.000 0.983 181 K CB 1.647 33.936 32.500 -0.352 0.000 1.187 181 K HN 0.033 nan 8.250 nan 0.000 0.595 182 K N 1.470 121.771 120.400 -0.166 0.000 2.110 182 K HA 0.336 4.654 4.320 -0.004 0.000 0.263 182 K C -0.620 175.832 176.600 -0.245 0.000 0.975 182 K CA -0.638 55.474 56.287 -0.292 0.000 0.895 182 K CB 1.693 33.926 32.500 -0.444 0.000 1.060 182 K HN 0.098 nan 8.250 nan 0.000 0.448 183 K N 3.183 123.385 120.400 -0.331 0.000 2.413 183 K HA 0.326 4.644 4.320 -0.004 0.000 0.257 183 K C -1.481 174.973 176.600 -0.243 0.000 0.946 183 K CA -0.498 55.692 56.287 -0.162 0.000 0.823 183 K CB 0.666 33.104 32.500 -0.104 0.000 1.109 183 K HN 0.303 nan 8.250 nan 0.000 0.427 184 F N 4.071 124.005 119.950 -0.027 0.000 2.492 184 F HA 0.526 5.050 4.527 -0.005 0.000 0.327 184 F C 0.106 175.899 175.800 -0.012 0.000 1.079 184 F CA -0.840 57.148 58.000 -0.020 0.000 0.967 184 F CB 1.477 40.467 39.000 -0.017 0.000 1.169 184 F HN 0.243 nan 8.300 nan 0.000 0.472 185 I N 3.102 123.788 120.570 0.194 0.000 2.439 185 I HA 0.433 4.600 4.170 -0.004 0.000 0.285 185 I C -1.129 175.058 176.117 0.117 0.000 1.021 185 I CA -0.665 60.703 61.300 0.113 0.000 1.091 185 I CB 1.701 39.738 38.000 0.062 0.000 1.242 185 I HN 0.214 nan 8.210 nan 0.000 0.439 186 V N 5.425 125.398 119.914 0.099 0.000 2.815 186 V HA 0.429 4.547 4.120 -0.004 0.000 0.314 186 V C -0.305 175.851 176.094 0.103 0.000 1.064 186 V CA -0.647 61.713 62.300 0.100 0.000 0.952 186 V CB 2.325 34.195 31.823 0.079 0.000 1.020 186 V HN 0.711 nan 8.190 nan 0.000 0.439 187 E N 1.884 122.154 120.200 0.116 0.000 2.187 187 E HA 0.726 5.074 4.350 -0.004 0.000 0.268 187 E C -0.844 175.829 176.600 0.122 0.000 0.896 187 E CA -0.628 55.830 56.400 0.097 0.000 0.766 187 E CB 1.802 31.538 29.700 0.059 0.000 1.142 187 E HN 0.874 nan 8.360 nan 0.000 0.408 188 A N 4.669 127.547 122.820 0.097 0.000 2.324 188 A HA 0.662 4.980 4.320 -0.004 0.000 0.330 188 A C -1.058 176.498 177.584 -0.046 0.000 1.165 188 A CA -0.741 51.296 52.037 -0.000 0.000 0.813 188 A CB 0.969 20.031 19.000 0.104 0.000 1.197 188 A HN 0.574 nan 8.150 nan 0.000 0.484 189 K N 1.133 121.456 120.400 -0.128 0.000 2.527 189 K HA 0.723 5.040 4.320 -0.004 0.000 0.260 189 K C -2.087 174.472 176.600 -0.068 0.000 0.937 189 K CA -0.574 55.678 56.287 -0.057 0.000 0.826 189 K CB 1.822 34.292 32.500 -0.049 0.000 1.359 189 K HN 0.705 nan 8.250 nan 0.000 0.434 190 I N 1.766 122.339 120.570 0.004 0.000 2.611 190 I HA 0.281 4.449 4.170 -0.004 0.000 0.287 190 I C -0.611 175.484 176.117 -0.037 0.000 1.184 190 I CA 0.329 61.631 61.300 0.003 0.000 1.054 190 I CB 1.071 39.137 38.000 0.109 0.000 1.257 190 I HN 0.776 nan 8.210 nan 0.000 0.435 191 K N 4.333 124.625 120.400 -0.180 0.000 2.443 191 K HA -0.246 4.072 4.320 -0.004 0.000 0.175 191 K C 0.289 176.748 176.600 -0.235 0.000 1.379 191 K CA 1.778 57.886 56.287 -0.297 0.000 0.413 191 K CB -0.958 31.248 32.500 -0.490 0.000 0.695 191 K HN 0.707 nan 8.250 nan 0.000 0.754 192 E N 0.285 120.270 120.200 -0.358 0.000 2.501 192 E HA 0.203 4.551 4.350 -0.004 0.000 0.200 192 E C -0.521 175.877 176.600 -0.336 0.000 1.016 192 E CA 0.113 56.313 56.400 -0.334 0.000 0.921 192 E CB 0.018 29.494 29.700 -0.373 0.000 1.034 192 E HN 0.284 nan 8.360 nan 0.000 0.468 193 Y N 1.029 121.282 120.300 -0.078 0.000 2.313 193 Y HA 0.514 5.062 4.550 -0.004 0.000 0.332 193 Y C 0.517 176.397 175.900 -0.033 0.000 1.071 193 Y CA -0.628 57.452 58.100 -0.032 0.000 1.169 193 Y CB 0.977 39.441 38.460 0.005 0.000 1.192 193 Y HN -0.257 nan 8.280 nan 0.000 0.487 194 R N 1.146 121.722 120.500 0.127 0.000 2.698 194 R HA 0.711 5.049 4.340 -0.004 0.000 0.275 194 R C -1.107 175.232 176.300 0.066 0.000 1.001 194 R CA -0.917 55.223 56.100 0.067 0.000 0.896 194 R CB 2.483 32.797 30.300 0.025 0.000 1.218 194 R HN 0.775 nan 8.270 nan 0.000 0.462 195 T N -0.863 113.723 114.554 0.054 0.000 2.843 195 T HA 0.592 4.940 4.350 -0.004 0.000 0.302 195 T C -0.580 174.148 174.700 0.048 0.000 1.232 195 T CA -0.886 61.242 62.100 0.046 0.000 1.009 195 T CB 1.352 70.245 68.868 0.042 0.000 1.254 195 T HN 0.270 nan 8.240 nan 0.000 0.504 196 L N 0.174 121.420 121.223 0.038 0.000 2.304 196 L HA 0.931 5.269 4.340 -0.004 0.000 0.268 196 L C 0.541 177.433 176.870 0.036 0.000 1.010 196 L CA -1.074 53.792 54.840 0.043 0.000 0.813 196 L CB 1.998 44.077 42.059 0.034 0.000 1.315 196 L HN 1.126 nan 8.230 nan 0.000 0.445 197 G N 0.111 108.937 108.800 0.043 0.000 2.742 197 G HA2 0.594 4.551 3.960 -0.004 0.000 0.296 197 G HA3 0.594 4.551 3.960 -0.004 0.000 0.296 197 G C -1.932 172.994 174.900 0.042 0.000 1.436 197 G CA -0.414 44.703 45.100 0.030 0.000 0.928 197 G HN 0.602 nan 8.290 nan 0.000 0.520 198 E N 0.046 120.268 120.200 0.036 0.000 2.367 198 E HA 0.827 5.175 4.350 -0.004 0.000 0.273 198 E C -0.181 176.454 176.600 0.058 0.000 0.903 198 E CA -1.262 55.173 56.400 0.059 0.000 0.764 198 E CB 2.905 32.632 29.700 0.046 0.000 1.252 198 E HN 1.184 nan 8.360 nan 0.000 0.446 199 G N 0.708 109.566 108.800 0.098 0.000 2.441 199 G HA2 0.186 4.144 3.960 -0.004 0.000 0.294 199 G HA3 0.186 4.144 3.960 -0.004 0.000 0.294 199 G C -0.443 174.555 174.900 0.164 0.000 1.393 199 G CA -0.512 44.641 45.100 0.089 0.000 0.796 199 G HN 0.525 nan 8.290 nan 0.000 0.494 200 K N -1.132 119.347 120.400 0.132 0.000 2.555 200 K HA 0.295 4.613 4.320 -0.004 0.000 0.193 200 K C 0.771 177.553 176.600 0.304 0.000 1.032 200 K CA 1.072 57.467 56.287 0.181 0.000 1.004 200 K CB -0.059 32.499 32.500 0.098 0.000 0.804 200 K HN 0.789 nan 8.250 nan 0.000 0.496 201 S N -1.163 114.637 115.700 0.167 0.000 2.625 201 S HA 0.311 4.778 4.470 -0.004 0.000 0.271 201 S C 0.102 174.320 174.600 -0.637 0.000 1.161 201 S CA -1.174 56.876 58.200 -0.249 0.000 0.820 201 S CB 1.717 64.824 63.200 -0.154 0.000 1.137 201 S HN 0.034 nan 8.310 nan 0.000 0.470 202 K N 0.956 120.703 120.400 -1.088 0.000 2.009 202 K HA -0.131 4.187 4.320 -0.004 0.000 0.210 202 K C 2.003 178.393 176.600 -0.349 0.000 1.049 202 K CA 1.694 57.567 56.287 -0.690 0.000 0.929 202 K CB -0.403 31.769 32.500 -0.547 0.000 0.714 202 K HN 0.641 nan 8.250 nan 0.000 0.440 203 K N 1.440 121.664 120.400 -0.293 0.000 2.034 203 K HA -0.267 4.050 4.320 -0.004 0.000 0.214 203 K C 2.194 178.702 176.600 -0.152 0.000 1.051 203 K CA 2.046 58.209 56.287 -0.206 0.000 0.931 203 K CB -0.066 32.343 32.500 -0.153 0.000 0.715 203 K HN 0.169 nan 8.250 nan 0.000 0.446 204 E N -0.417 119.716 120.200 -0.111 0.000 2.085 204 E HA -0.227 4.121 4.350 -0.004 0.000 0.194 204 E C 1.813 178.386 176.600 -0.046 0.000 0.994 204 E CA 1.139 57.508 56.400 -0.050 0.000 0.801 204 E CB -0.174 29.516 29.700 -0.016 0.000 0.743 204 E HN 0.444 nan 8.360 nan 0.000 0.453 205 A N 1.173 123.958 122.820 -0.059 0.000 1.883 205 A HA -0.258 4.059 4.320 -0.004 0.000 0.217 205 A C 1.933 179.487 177.584 -0.050 0.000 1.186 205 A CA 1.886 53.908 52.037 -0.024 0.000 0.624 205 A CB -0.625 18.380 19.000 0.007 0.000 0.822 205 A HN 0.371 nan 8.150 nan 0.000 0.444 206 E N -0.622 119.497 120.200 -0.134 0.000 2.110 206 E HA -0.201 4.147 4.350 -0.004 0.000 0.193 206 E C 2.309 178.813 176.600 -0.160 0.000 0.988 206 E CA 1.117 57.377 56.400 -0.233 0.000 0.804 206 E CB -0.126 29.251 29.700 -0.538 0.000 0.745 206 E HN 0.573 nan 8.360 nan 0.000 0.458 207 Q N 0.484 120.226 119.800 -0.097 0.000 2.020 207 Q HA -0.137 4.201 4.340 -0.004 0.000 0.202 207 Q C 2.243 178.241 176.000 -0.003 0.000 0.982 207 Q CA 1.226 57.039 55.803 0.016 0.000 0.838 207 Q CB -0.233 28.552 28.738 0.078 0.000 0.899 207 Q HN 0.061 nan 8.270 nan 0.000 0.423 208 R N 0.809 121.289 120.500 -0.034 0.000 2.091 208 R HA -0.079 4.259 4.340 -0.004 0.000 0.238 208 R C 2.183 178.436 176.300 -0.078 0.000 1.136 208 R CA 1.507 57.554 56.100 -0.089 0.000 0.959 208 R CB -1.148 29.126 30.300 -0.042 0.000 0.856 208 R HN 0.341 nan 8.270 nan 0.000 0.437 209 A N 0.376 123.192 122.820 -0.006 0.000 1.908 209 A HA -0.144 4.174 4.320 -0.004 0.000 0.218 209 A C 2.313 179.936 177.584 0.065 0.000 1.181 209 A CA 2.026 54.092 52.037 0.049 0.000 0.627 209 A CB -0.969 18.105 19.000 0.124 0.000 0.818 209 A HN 0.377 nan 8.150 nan 0.000 0.445 210 A N -0.453 122.427 122.820 0.101 0.000 1.898 210 A HA -0.143 4.174 4.320 -0.004 0.000 0.216 210 A C 2.037 179.616 177.584 -0.009 0.000 1.181 210 A CA 1.735 53.854 52.037 0.137 0.000 0.620 210 A CB -0.550 18.587 19.000 0.229 0.000 0.819 210 A HN 0.708 nan 8.150 nan 0.000 0.442 211 E N -0.043 120.013 120.200 -0.239 0.000 2.058 211 E HA -0.249 4.099 4.350 -0.004 0.000 0.194 211 E C 1.646 178.088 176.600 -0.264 0.000 0.997 211 E CA 1.506 57.557 56.400 -0.582 0.000 0.801 211 E CB -0.143 28.798 29.700 -1.264 0.000 0.746 211 E HN 0.567 nan 8.360 nan 0.000 0.450 212 E N 0.470 120.565 120.200 -0.176 0.000 2.150 212 E HA -0.166 4.182 4.350 -0.004 0.000 0.193 212 E C 2.135 178.710 176.600 -0.043 0.000 0.985 212 E CA 0.452 56.798 56.400 -0.091 0.000 0.814 212 E CB -0.263 29.402 29.700 -0.058 0.000 0.752 212 E HN 0.290 nan 8.360 nan 0.000 0.466 213 L N 1.037 122.248 121.223 -0.020 0.000 2.093 213 L HA -0.055 4.283 4.340 -0.004 0.000 0.208 213 L C 2.152 179.006 176.870 -0.027 0.000 1.085 213 L CA 1.134 55.973 54.840 -0.002 0.000 0.755 213 L CB -0.385 41.694 42.059 0.034 0.000 0.904 213 L HN 0.020 nan 8.230 nan 0.000 0.435 214 I N -0.495 120.066 120.570 -0.015 0.000 2.163 214 I HA -0.353 3.815 4.170 -0.004 0.000 0.243 214 I C 2.552 178.648 176.117 -0.034 0.000 1.085 214 I CA 1.669 62.962 61.300 -0.011 0.000 1.347 214 I CB -0.495 37.527 38.000 0.036 0.000 1.044 214 I HN 0.309 nan 8.210 nan 0.000 0.408 215 K N 1.172 121.550 120.400 -0.036 0.000 2.032 215 K HA -0.252 4.066 4.320 -0.004 0.000 0.209 215 K C 2.275 178.854 176.600 -0.036 0.000 1.048 215 K CA 1.668 57.935 56.287 -0.033 0.000 0.927 215 K CB -0.211 32.266 32.500 -0.038 0.000 0.712 215 K HN 0.129 nan 8.250 nan 0.000 0.441 216 L N 1.586 122.786 121.223 -0.039 0.000 2.012 216 L HA -0.176 4.162 4.340 -0.004 0.000 0.210 216 L C 2.003 178.814 176.870 -0.098 0.000 1.073 216 L CA 1.578 56.397 54.840 -0.034 0.000 0.748 216 L CB -0.393 41.661 42.059 -0.008 0.000 0.891 216 L HN 0.242 nan 8.230 nan 0.000 0.431 217 L N -0.701 120.418 121.223 -0.173 0.000 1.973 217 L HA -0.190 4.148 4.340 -0.004 0.000 0.208 217 L C 2.563 179.352 176.870 -0.136 0.000 1.073 217 L CA 1.695 56.382 54.840 -0.255 0.000 0.746 217 L CB -0.786 41.130 42.059 -0.239 0.000 0.891 217 L HN 0.290 nan 8.230 nan 0.000 0.433 218 E N -0.342 119.802 120.200 -0.093 0.000 2.219 218 E HA -0.291 4.057 4.350 -0.004 0.000 0.198 218 E C 1.966 178.542 176.600 -0.039 0.000 0.998 218 E CA 1.327 57.690 56.400 -0.062 0.000 0.818 218 E CB -0.013 29.662 29.700 -0.043 0.000 0.741 218 E HN 0.490 nan 8.360 nan 0.000 0.477 219 E N 1.106 121.287 120.200 -0.032 0.000 2.030 219 E HA -0.082 4.266 4.350 -0.004 0.000 0.189 219 E C 1.059 177.663 176.600 0.007 0.000 0.974 219 E CA 0.677 57.071 56.400 -0.009 0.000 0.807 219 E CB 0.157 29.855 29.700 -0.002 0.000 0.771 219 E HN 0.122 nan 8.360 nan 0.000 0.451 220 S N 0.000 115.709 115.700 0.014 0.000 2.498 220 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 220 S CA 0.000 58.240 58.200 0.067 0.000 1.107 220 S CB 0.000 63.289 63.200 0.148 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517