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 1urp_1_D DATA FIRST_RESID 1 DATA SEQUENCE KDTIALVVST LNNPFFVSLK DGAQKEADKL GYNLVVLDSQ NNPAKELANV DATA SEQUENCE QDLTVRGTKI LLINPTDSDA VGNAVKMANQ ANIPVITLDR QATKGEVVSH DATA SEQUENCE IASDNVLGGK IAGDYIAKKA GEGAKVIELQ GIAGTSAARE RGEGFQQAVA DATA SEQUENCE AHKFNVLASQ PADFDRIKGL NVMQNLLTAH PDVQAVFAQN DEMALGALRA DATA SEQUENCE LQTAGKSDVM VVGFDGTPDG EKAVNDGKLA ATIAQLPDQI GAKGVETADK DATA SEQUENCE VLKGEKVQAK YPVDLKLVVK Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.599 176.600 -0.002 0.000 0.988 1 K CA 0.000 56.261 56.287 -0.042 0.000 0.838 1 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 2 D N 1.057 121.463 120.400 0.010 0.000 2.294 2 D HA 0.386 5.027 4.640 0.000 0.000 0.250 2 D C -0.634 175.795 176.300 0.215 0.000 1.058 2 D CA 0.139 54.210 54.000 0.119 0.000 0.950 2 D CB 1.716 42.628 40.800 0.187 0.000 1.158 2 D HN 0.294 nan 8.370 nan 0.000 0.453 3 T N 1.208 115.862 114.554 0.167 0.000 2.807 3 T HA 0.543 4.894 4.350 0.000 0.000 0.279 3 T C 0.134 174.872 174.700 0.064 0.000 0.993 3 T CA -0.491 61.683 62.100 0.123 0.000 0.970 3 T CB 0.668 69.575 68.868 0.065 0.000 0.950 3 T HN 0.138 nan 8.240 nan 0.000 0.441 4 I N 2.511 123.086 120.570 0.007 0.000 2.412 4 I HA 0.648 4.818 4.170 0.000 0.000 0.296 4 I C 0.230 176.323 176.117 -0.040 0.000 0.987 4 I CA -0.919 60.327 61.300 -0.090 0.000 1.180 4 I CB 1.513 39.369 38.000 -0.240 0.000 1.340 4 I HN 0.652 nan 8.210 nan 0.000 0.455 5 A N 6.571 129.370 122.820 -0.035 0.000 2.337 5 A HA 0.788 5.108 4.320 0.000 0.000 0.329 5 A C -1.185 176.389 177.584 -0.017 0.000 1.146 5 A CA -0.472 51.556 52.037 -0.016 0.000 0.800 5 A CB 1.375 20.370 19.000 -0.007 0.000 1.220 5 A HN 0.589 nan 8.150 nan 0.000 0.472 6 L N 3.173 124.392 121.223 -0.007 0.000 2.343 6 L HA 0.613 4.953 4.340 0.000 0.000 0.278 6 L C -1.183 175.691 176.870 0.006 0.000 0.996 6 L CA -0.239 54.601 54.840 0.000 0.000 0.831 6 L CB 1.753 43.814 42.059 0.004 0.000 1.232 6 L HN 0.355 nan 8.230 nan 0.000 0.413 7 V N 6.231 126.148 119.914 0.006 0.000 2.334 7 V HA 0.380 4.501 4.120 0.000 0.000 0.267 7 V C 0.046 176.141 176.094 0.001 0.000 1.040 7 V CA -0.495 61.805 62.300 0.001 0.000 0.866 7 V CB 1.270 33.091 31.823 -0.003 0.000 1.019 7 V HN 0.598 nan 8.190 nan 0.000 0.468 8 V N 5.480 125.391 119.914 -0.006 0.000 2.532 8 V HA 0.305 4.425 4.120 0.000 0.000 0.295 8 V C 1.542 177.575 176.094 -0.101 0.000 1.041 8 V CA 0.727 63.017 62.300 -0.017 0.000 0.926 8 V CB 2.277 34.120 31.823 0.033 0.000 0.992 8 V HN 1.032 nan 8.190 nan 0.000 0.457 9 S N 4.404 119.971 115.700 -0.222 0.000 2.365 9 S HA -0.095 4.375 4.470 0.000 0.000 0.225 9 S C 0.889 175.312 174.600 -0.295 0.000 1.039 9 S CA 1.568 59.578 58.200 -0.317 0.000 1.033 9 S CB -0.251 62.637 63.200 -0.520 0.000 0.887 9 S HN 1.132 nan 8.310 nan 0.000 0.447 10 T N -1.362 112.985 114.554 -0.345 0.000 2.802 10 T HA 0.565 4.915 4.350 0.000 0.000 0.311 10 T C -0.975 173.715 174.700 -0.017 0.000 1.405 10 T CA -0.772 61.234 62.100 -0.156 0.000 1.016 10 T CB 1.222 70.005 68.868 -0.142 0.000 1.352 10 T HN 0.185 nan 8.240 nan 0.000 0.498 11 L N 2.865 124.108 121.223 0.033 0.000 3.122 11 L HA 0.435 4.775 4.340 0.000 0.000 0.274 11 L C 1.354 178.276 176.870 0.086 0.000 1.222 11 L CA 0.017 54.907 54.840 0.083 0.000 1.028 11 L CB 0.029 42.120 42.059 0.054 0.000 1.386 11 L HN 0.594 nan 8.230 nan 0.000 0.578 12 N N 0.107 118.857 118.700 0.083 0.000 2.336 12 N HA -0.008 4.732 4.740 0.000 0.000 0.189 12 N C 0.245 175.819 175.510 0.106 0.000 1.113 12 N CA -0.031 53.063 53.050 0.074 0.000 0.858 12 N CB 0.422 38.938 38.487 0.047 0.000 0.970 12 N HN 0.163 nan 8.380 nan 0.000 0.471 13 N N -0.258 118.549 118.700 0.178 0.000 2.258 13 N HA 0.279 5.019 4.740 0.000 0.000 0.299 13 N C -2.314 173.315 175.510 0.198 0.000 1.047 13 N CA -2.219 50.956 53.050 0.208 0.000 0.814 13 N CB 1.924 40.609 38.487 0.330 0.000 1.413 13 N HN -0.256 nan 8.380 nan 0.000 0.478 14 P HA -0.049 nan 4.420 nan 0.000 0.216 14 P C 1.248 178.584 177.300 0.061 0.000 1.150 14 P CA 0.859 64.007 63.100 0.080 0.000 0.837 14 P CB -0.007 31.724 31.700 0.051 0.000 0.786 15 F N -0.132 119.744 119.950 -0.123 0.000 2.065 15 F HA -0.221 4.306 4.527 0.000 0.000 0.298 15 F C 1.836 177.432 175.800 -0.340 0.000 1.112 15 F CA 1.717 59.535 58.000 -0.303 0.000 1.212 15 F CB -0.846 37.839 39.000 -0.525 0.000 0.975 15 F HN -0.225 nan 8.300 nan 0.000 0.476 16 F N -0.772 119.347 119.950 0.282 0.000 2.456 16 F HA -0.043 4.484 4.527 0.000 0.000 0.298 16 F C 2.200 178.024 175.800 0.040 0.000 1.104 16 F CA 0.711 58.809 58.000 0.163 0.000 1.435 16 F CB -1.054 38.055 39.000 0.182 0.000 1.078 16 F HN -0.196 nan 8.300 nan 0.000 0.546 17 V N -1.150 118.855 119.914 0.152 0.000 2.379 17 V HA -0.219 3.901 4.120 0.000 0.000 0.245 17 V C 2.273 178.366 176.094 -0.001 0.000 1.044 17 V CA 1.998 64.341 62.300 0.072 0.000 1.036 17 V CB -0.710 31.148 31.823 0.058 0.000 0.664 17 V HN 0.265 nan 8.190 nan 0.000 0.453 18 S N 0.005 115.664 115.700 -0.069 0.000 2.368 18 S HA -0.170 4.300 4.470 0.000 0.000 0.225 18 S C 1.911 176.420 174.600 -0.153 0.000 1.030 18 S CA 1.655 59.776 58.200 -0.132 0.000 0.999 18 S CB -0.395 62.677 63.200 -0.213 0.000 0.844 18 S HN 0.510 nan 8.310 nan 0.000 0.459 19 L N 1.819 122.927 121.223 -0.190 0.000 2.012 19 L HA -0.198 4.143 4.340 0.000 0.000 0.210 19 L C 2.442 179.293 176.870 -0.032 0.000 1.073 19 L CA 1.821 56.584 54.840 -0.128 0.000 0.748 19 L CB -0.328 41.705 42.059 -0.044 0.000 0.891 19 L HN 0.249 nan 8.230 nan 0.000 0.431 20 K N -0.531 119.879 120.400 0.016 0.000 2.026 20 K HA -0.230 4.090 4.320 0.000 0.000 0.208 20 K C 1.698 178.295 176.600 -0.005 0.000 1.048 20 K CA 2.002 58.301 56.287 0.020 0.000 0.929 20 K CB -0.218 32.306 32.500 0.040 0.000 0.713 20 K HN 0.342 nan 8.250 nan 0.000 0.439 21 D N 0.145 120.535 120.400 -0.017 0.000 2.104 21 D HA -0.138 4.502 4.640 0.000 0.000 0.194 21 D C 1.914 178.195 176.300 -0.032 0.000 0.994 21 D CA 1.606 55.592 54.000 -0.023 0.000 0.830 21 D CB -0.697 40.086 40.800 -0.029 0.000 0.959 21 D HN 0.520 nan 8.370 nan 0.000 0.452 22 G N 0.675 109.445 108.800 -0.050 0.000 2.440 22 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 22 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 22 G C 1.710 176.586 174.900 -0.040 0.000 1.154 22 G CA 1.379 46.447 45.100 -0.054 0.000 0.767 22 G HN 0.417 nan 8.290 nan 0.000 0.552 23 A N 0.120 122.920 122.820 -0.034 0.000 1.898 23 A HA -0.055 4.265 4.320 0.000 0.000 0.216 23 A C 2.306 179.882 177.584 -0.013 0.000 1.181 23 A CA 2.213 54.235 52.037 -0.026 0.000 0.620 23 A CB -0.438 18.551 19.000 -0.019 0.000 0.819 23 A HN 0.419 nan 8.150 nan 0.000 0.442 24 Q N 0.132 119.928 119.800 -0.007 0.000 2.050 24 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 24 Q C 2.099 178.103 176.000 0.006 0.000 0.980 24 Q CA 2.257 58.062 55.803 0.004 0.000 0.840 24 Q CB -0.280 28.461 28.738 0.004 0.000 0.898 24 Q HN 0.607 nan 8.270 nan 0.000 0.424 25 K N -0.219 120.179 120.400 -0.004 0.000 2.026 25 K HA -0.234 4.087 4.320 0.000 0.000 0.208 25 K C 2.010 178.612 176.600 0.003 0.000 1.048 25 K CA 1.694 57.979 56.287 -0.003 0.000 0.929 25 K CB -0.093 32.399 32.500 -0.014 0.000 0.713 25 K HN 0.197 nan 8.250 nan 0.000 0.439 26 E N 0.319 120.518 120.200 -0.002 0.000 2.106 26 E HA -0.114 4.236 4.350 0.000 0.000 0.192 26 E C 1.576 178.200 176.600 0.039 0.000 0.984 26 E CA 1.362 57.766 56.400 0.005 0.000 0.806 26 E CB -0.121 29.570 29.700 -0.016 0.000 0.750 26 E HN 0.358 nan 8.360 nan 0.000 0.458 27 A N 0.823 123.671 122.820 0.046 0.000 1.902 27 A HA -0.197 4.123 4.320 0.000 0.000 0.217 27 A C 1.894 179.552 177.584 0.123 0.000 1.181 27 A CA 1.831 53.933 52.037 0.109 0.000 0.623 27 A CB -0.713 18.331 19.000 0.072 0.000 0.818 27 A HN 0.272 nan 8.150 nan 0.000 0.443 28 D N -0.407 120.031 120.400 0.063 0.000 2.104 28 D HA -0.174 4.466 4.640 0.000 0.000 0.194 28 D C 1.888 178.205 176.300 0.029 0.000 0.994 28 D CA 1.768 55.792 54.000 0.040 0.000 0.830 28 D CB -0.286 40.526 40.800 0.020 0.000 0.959 28 D HN 0.566 nan 8.370 nan 0.000 0.452 29 K N 0.384 120.801 120.400 0.029 0.000 2.103 29 K HA -0.059 4.261 4.320 0.000 0.000 0.207 29 K C 1.904 178.518 176.600 0.022 0.000 1.048 29 K CA 0.854 57.152 56.287 0.018 0.000 0.930 29 K CB -0.099 32.409 32.500 0.014 0.000 0.716 29 K HN 0.111 nan 8.250 nan 0.000 0.444 30 L N -0.665 120.595 121.223 0.063 0.000 2.591 30 L HA 0.195 4.535 4.340 0.000 0.000 0.228 30 L C 0.827 177.663 176.870 -0.056 0.000 1.133 30 L CA 0.354 55.236 54.840 0.070 0.000 0.880 30 L CB 0.205 42.398 42.059 0.223 0.000 1.033 30 L HN 0.601 nan 8.230 nan 0.000 0.450 31 G N -0.704 108.063 108.800 -0.055 0.000 2.142 31 G HA2 -0.293 3.668 3.960 0.000 0.000 0.225 31 G HA3 -0.293 3.668 3.960 0.000 0.000 0.225 31 G C -0.289 174.465 174.900 -0.243 0.000 1.015 31 G CA -0.371 44.636 45.100 -0.154 0.000 0.716 31 G HN 0.241 nan 8.290 nan 0.000 0.508 32 Y N -0.255 120.041 120.300 -0.008 0.000 2.534 32 Y HA 0.590 5.140 4.550 0.000 0.000 0.329 32 Y C 0.667 176.564 175.900 -0.005 0.000 1.154 32 Y CA -1.189 56.908 58.100 -0.006 0.000 1.192 32 Y CB 1.160 39.616 38.460 -0.006 0.000 1.275 32 Y HN 0.054 nan 8.280 nan 0.000 0.491 33 N N 2.125 120.940 118.700 0.192 0.000 2.439 33 N HA 0.200 4.941 4.740 0.000 0.000 0.249 33 N C -1.659 173.906 175.510 0.092 0.000 1.003 33 N CA -0.358 52.754 53.050 0.104 0.000 0.942 33 N CB 1.072 39.602 38.487 0.072 0.000 1.115 33 N HN 0.460 nan 8.380 nan 0.000 0.505 34 L N 4.668 125.928 121.223 0.061 0.000 2.264 34 L HA 0.342 4.682 4.340 0.000 0.000 0.289 34 L C -0.689 176.194 176.870 0.022 0.000 1.044 34 L CA -0.456 54.403 54.840 0.032 0.000 0.807 34 L CB 1.167 43.238 42.059 0.020 0.000 1.192 34 L HN 0.147 nan 8.230 nan 0.000 0.425 35 V N 6.380 126.303 119.914 0.015 0.000 2.383 35 V HA 0.360 4.480 4.120 0.000 0.000 0.275 35 V C -0.193 175.905 176.094 0.008 0.000 1.036 35 V CA -0.517 61.790 62.300 0.012 0.000 0.889 35 V CB 1.501 33.331 31.823 0.012 0.000 0.985 35 V HN 0.505 nan 8.190 nan 0.000 0.459 36 V N 7.213 127.132 119.914 0.009 0.000 2.384 36 V HA 0.498 4.618 4.120 0.000 0.000 0.287 36 V C -0.178 175.920 176.094 0.007 0.000 1.020 36 V CA -0.485 61.821 62.300 0.009 0.000 0.850 36 V CB 1.593 33.424 31.823 0.013 0.000 0.987 36 V HN 0.609 nan 8.190 nan 0.000 0.436 37 L N 3.734 124.959 121.223 0.004 0.000 2.341 37 L HA 0.570 4.910 4.340 0.000 0.000 0.278 37 L C -0.691 176.176 176.870 -0.005 0.000 1.005 37 L CA -0.560 54.280 54.840 0.000 0.000 0.818 37 L CB 2.141 44.199 42.059 -0.002 0.000 1.259 37 L HN 0.561 nan 8.230 nan 0.000 0.418 38 D N 0.953 121.348 120.400 -0.007 0.000 2.249 38 D HA 0.193 4.833 4.640 0.000 0.000 0.246 38 D C 0.494 176.778 176.300 -0.026 0.000 1.114 38 D CA -0.059 53.932 54.000 -0.016 0.000 0.854 38 D CB 1.872 42.667 40.800 -0.008 0.000 1.132 38 D HN 0.341 nan 8.370 nan 0.000 0.461 39 S N 2.151 117.824 115.700 -0.044 0.000 2.528 39 S HA -0.039 4.431 4.470 0.000 0.000 0.219 39 S C 0.480 175.050 174.600 -0.049 0.000 0.985 39 S CA -0.006 58.166 58.200 -0.047 0.000 0.914 39 S CB -0.143 63.019 63.200 -0.062 0.000 0.776 39 S HN 0.665 nan 8.310 nan 0.000 0.526 40 Q N 1.084 120.853 119.800 -0.052 0.000 2.475 40 Q HA -0.208 4.132 4.340 0.000 0.000 0.280 40 Q C -0.467 175.501 176.000 -0.054 0.000 1.234 40 Q CA 0.299 56.076 55.803 -0.044 0.000 0.873 40 Q CB -1.709 27.013 28.738 -0.026 0.000 1.256 40 Q HN 0.377 nan 8.270 nan 0.000 0.475 41 N N -0.063 118.587 118.700 -0.084 0.000 2.735 41 N HA -0.181 4.559 4.740 0.000 0.000 0.248 41 N C -1.113 174.362 175.510 -0.059 0.000 1.083 41 N CA 1.497 54.493 53.050 -0.089 0.000 0.703 41 N CB -0.731 37.709 38.487 -0.078 0.000 1.005 41 N HN 0.604 nan 8.380 nan 0.000 0.550 42 N N -0.217 118.453 118.700 -0.051 0.000 2.504 42 N HA 0.395 5.135 4.740 0.000 0.000 0.280 42 N C -2.022 173.469 175.510 -0.033 0.000 1.052 42 N CA -1.893 51.135 53.050 -0.035 0.000 0.887 42 N CB 1.680 40.150 38.487 -0.027 0.000 1.323 42 N HN -0.229 nan 8.380 nan 0.000 0.509 43 P HA -0.109 nan 4.420 nan 0.000 0.216 43 P C 0.879 178.168 177.300 -0.019 0.000 1.150 43 P CA 1.485 64.571 63.100 -0.024 0.000 0.843 43 P CB 0.279 31.967 31.700 -0.020 0.000 0.787 44 A N -0.209 122.601 122.820 -0.016 0.000 1.877 44 A HA -0.231 4.089 4.320 0.000 0.000 0.216 44 A C 2.294 179.870 177.584 -0.013 0.000 1.186 44 A CA 2.242 54.271 52.037 -0.013 0.000 0.620 44 A CB -1.132 17.862 19.000 -0.011 0.000 0.822 44 A HN 0.082 nan 8.150 nan 0.000 0.443 45 K N 0.327 120.718 120.400 -0.016 0.000 2.097 45 K HA -0.142 4.178 4.320 0.000 0.000 0.205 45 K C 1.946 178.536 176.600 -0.017 0.000 1.050 45 K CA 1.850 58.127 56.287 -0.016 0.000 0.938 45 K CB -0.288 32.201 32.500 -0.019 0.000 0.718 45 K HN 0.609 nan 8.250 nan 0.000 0.442 46 E N -0.132 120.055 120.200 -0.022 0.000 2.058 46 E HA -0.221 4.129 4.350 0.000 0.000 0.194 46 E C 1.900 178.491 176.600 -0.014 0.000 0.997 46 E CA 1.326 57.713 56.400 -0.021 0.000 0.801 46 E CB -0.180 29.504 29.700 -0.027 0.000 0.746 46 E HN 0.276 nan 8.360 nan 0.000 0.450 47 L N 0.910 122.126 121.223 -0.012 0.000 2.017 47 L HA -0.117 4.223 4.340 0.000 0.000 0.208 47 L C 2.320 179.187 176.870 -0.006 0.000 1.073 47 L CA 2.255 57.090 54.840 -0.008 0.000 0.745 47 L CB -0.754 41.301 42.059 -0.007 0.000 0.894 47 L HN 0.208 nan 8.230 nan 0.000 0.432 48 A N -0.603 122.213 122.820 -0.007 0.000 1.902 48 A HA -0.217 4.103 4.320 0.000 0.000 0.217 48 A C 2.083 179.665 177.584 -0.005 0.000 1.181 48 A CA 1.813 53.847 52.037 -0.005 0.000 0.623 48 A CB -0.781 18.215 19.000 -0.006 0.000 0.818 48 A HN 0.589 nan 8.150 nan 0.000 0.443 49 N N 0.212 118.908 118.700 -0.006 0.000 2.069 49 N HA -0.128 4.612 4.740 0.000 0.000 0.191 49 N C 1.670 177.178 175.510 -0.003 0.000 1.031 49 N CA 1.673 54.720 53.050 -0.005 0.000 0.852 49 N CB -0.643 37.840 38.487 -0.008 0.000 1.018 49 N HN 0.261 nan 8.380 nan 0.000 0.423 50 V N 1.408 121.320 119.914 -0.003 0.000 2.427 50 V HA -0.203 3.917 4.120 0.000 0.000 0.248 50 V C 2.292 178.387 176.094 0.000 0.000 1.051 50 V CA 1.465 63.765 62.300 -0.001 0.000 1.048 50 V CB -0.542 31.280 31.823 -0.000 0.000 0.666 50 V HN 0.329 nan 8.190 nan 0.000 0.456 51 Q N -0.574 119.226 119.800 -0.000 0.000 2.084 51 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 51 Q C 2.171 178.172 176.000 0.001 0.000 0.978 51 Q CA 1.792 57.595 55.803 0.000 0.000 0.844 51 Q CB -0.262 28.476 28.738 -0.000 0.000 0.898 51 Q HN 0.559 nan 8.270 nan 0.000 0.426 52 D N 0.615 121.015 120.400 0.001 0.000 2.104 52 D HA -0.150 4.490 4.640 0.000 0.000 0.194 52 D C 1.821 178.123 176.300 0.003 0.000 0.994 52 D CA 1.040 55.041 54.000 0.002 0.000 0.830 52 D CB -0.110 40.691 40.800 0.001 0.000 0.959 52 D HN 0.160 nan 8.370 nan 0.000 0.452 53 L N 0.308 121.532 121.223 0.003 0.000 2.083 53 L HA -0.169 4.171 4.340 0.000 0.000 0.209 53 L C 2.654 179.527 176.870 0.005 0.000 1.083 53 L CA 1.613 56.455 54.840 0.004 0.000 0.752 53 L CB -0.812 41.249 42.059 0.003 0.000 0.899 53 L HN 0.200 nan 8.230 nan 0.000 0.433 54 T N -2.145 112.411 114.554 0.004 0.000 2.708 54 T HA -0.164 4.186 4.350 0.000 0.000 0.266 54 T C 1.719 176.423 174.700 0.006 0.000 1.037 54 T CA 1.452 63.555 62.100 0.005 0.000 1.146 54 T CB -1.045 67.826 68.868 0.004 0.000 0.865 54 T HN 0.271 nan 8.240 nan 0.000 0.435 55 V N -0.304 119.613 119.914 0.005 0.000 3.141 55 V HA 0.209 4.329 4.120 0.000 0.000 0.265 55 V C 2.016 178.114 176.094 0.006 0.000 1.126 55 V CA 0.782 63.085 62.300 0.005 0.000 1.141 55 V CB -1.085 30.741 31.823 0.004 0.000 0.743 55 V HN 0.392 nan 8.190 nan 0.000 0.492 56 R N 1.287 121.791 120.500 0.007 0.000 2.480 56 R HA 0.361 4.701 4.340 0.000 0.000 0.277 56 R C 1.299 177.606 176.300 0.011 0.000 1.008 56 R CA 0.386 56.492 56.100 0.008 0.000 1.090 56 R CB 0.117 30.422 30.300 0.008 0.000 1.234 56 R HN 0.645 nan 8.270 nan 0.000 0.549 57 G N 2.459 111.265 108.800 0.010 0.000 2.369 57 G HA2 -0.279 3.681 3.960 0.000 0.000 0.286 57 G HA3 -0.279 3.681 3.960 0.000 0.000 0.286 57 G C -0.015 174.894 174.900 0.015 0.000 0.938 57 G CA 0.419 45.527 45.100 0.012 0.000 1.271 57 G HN 0.237 nan 8.290 nan 0.000 0.488 58 T N 1.509 116.070 114.554 0.012 0.000 2.884 58 T HA 0.331 4.681 4.350 0.000 0.000 0.298 58 T C 1.712 176.419 174.700 0.012 0.000 0.998 58 T CA -0.292 61.815 62.100 0.012 0.000 1.124 58 T CB 1.700 70.572 68.868 0.006 0.000 0.931 58 T HN 0.318 nan 8.240 nan 0.000 0.531 59 K N 1.439 121.849 120.400 0.016 0.000 2.031 59 K HA 0.100 4.420 4.320 0.000 0.000 0.205 59 K C 0.642 177.242 176.600 -0.000 0.000 1.049 59 K CA 1.065 57.362 56.287 0.017 0.000 0.939 59 K CB 0.166 32.689 32.500 0.038 0.000 0.717 59 K HN 0.464 nan 8.250 nan 0.000 0.438 60 I N 0.856 121.413 120.570 -0.021 0.000 2.730 60 I HA 0.247 4.417 4.170 0.000 0.000 0.298 60 I C -0.871 175.229 176.117 -0.029 0.000 1.089 60 I CA -1.255 60.028 61.300 -0.030 0.000 1.041 60 I CB 1.918 39.882 38.000 -0.060 0.000 1.235 60 I HN -0.092 nan 8.210 nan 0.000 0.423 61 L N 6.151 127.365 121.223 -0.015 0.000 2.294 61 L HA 0.511 4.852 4.340 0.000 0.000 0.283 61 L C -1.182 175.685 176.870 -0.005 0.000 1.015 61 L CA -0.115 54.719 54.840 -0.009 0.000 0.831 61 L CB 0.825 42.885 42.059 0.001 0.000 1.217 61 L HN 0.425 nan 8.230 nan 0.000 0.420 62 L N 6.820 128.037 121.223 -0.011 0.000 2.260 62 L HA 0.464 4.805 4.340 0.000 0.000 0.289 62 L C -0.332 176.549 176.870 0.017 0.000 1.057 62 L CA -0.105 54.735 54.840 0.001 0.000 0.811 62 L CB 1.206 43.257 42.059 -0.013 0.000 1.184 62 L HN 0.640 nan 8.230 nan 0.000 0.429 63 I N 4.893 125.484 120.570 0.035 0.000 2.466 63 I HA 0.264 4.434 4.170 0.000 0.000 0.289 63 I C -0.529 175.625 176.117 0.062 0.000 1.026 63 I CA -0.372 60.950 61.300 0.037 0.000 1.078 63 I CB 1.670 39.686 38.000 0.027 0.000 1.249 63 I HN 0.639 nan 8.210 nan 0.000 0.429 64 N N 9.009 127.744 118.700 0.058 0.000 2.589 64 N HA 0.403 5.143 4.740 0.000 0.000 0.232 64 N C -2.708 172.818 175.510 0.026 0.000 1.015 64 N CA -1.581 51.522 53.050 0.088 0.000 0.931 64 N CB 1.165 39.734 38.487 0.136 0.000 1.150 64 N HN 0.268 nan 8.380 nan 0.000 0.512 65 P HA 0.002 nan 4.420 nan 0.000 0.266 65 P C 1.036 178.313 177.300 -0.039 0.000 1.195 65 P CA -0.030 63.072 63.100 0.003 0.000 0.768 65 P CB 0.793 32.506 31.700 0.023 0.000 0.838 66 T N -1.654 112.863 114.554 -0.062 0.000 2.857 66 T HA -0.048 4.302 4.350 0.000 0.000 0.266 66 T C 0.418 175.086 174.700 -0.054 0.000 1.048 66 T CA 0.951 62.996 62.100 -0.091 0.000 1.139 66 T CB -0.187 68.630 68.868 -0.085 0.000 0.874 66 T HN 0.482 nan 8.240 nan 0.000 0.455 67 D N -0.650 119.732 120.400 -0.030 0.000 2.947 67 D HA 0.313 4.953 4.640 0.000 0.000 0.224 67 D C 0.308 176.603 176.300 -0.007 0.000 1.230 67 D CA -0.418 53.573 54.000 -0.016 0.000 0.871 67 D CB 2.445 43.235 40.800 -0.017 0.000 1.671 67 D HN 0.025 nan 8.370 nan 0.000 0.507 68 S N 2.096 117.795 115.700 -0.003 0.000 2.370 68 S HA -0.146 4.324 4.470 0.000 0.000 0.226 68 S C 1.134 175.728 174.600 -0.010 0.000 1.033 68 S CA 1.115 59.311 58.200 -0.006 0.000 1.011 68 S CB 0.030 63.223 63.200 -0.011 0.000 0.852 68 S HN 0.554 nan 8.310 nan 0.000 0.457 69 D N 1.222 121.617 120.400 -0.008 0.000 2.162 69 D HA 0.084 4.724 4.640 0.000 0.000 0.203 69 D C 2.097 178.393 176.300 -0.008 0.000 0.967 69 D CA 1.041 55.036 54.000 -0.008 0.000 0.840 69 D CB -0.255 40.541 40.800 -0.006 0.000 0.972 69 D HN 0.405 nan 8.370 nan 0.000 0.482 70 A N 0.849 123.664 122.820 -0.009 0.000 2.014 70 A HA -0.060 4.261 4.320 0.000 0.000 0.218 70 A C 2.259 179.837 177.584 -0.009 0.000 1.163 70 A CA 0.491 52.522 52.037 -0.009 0.000 0.652 70 A CB -0.464 18.529 19.000 -0.012 0.000 0.808 70 A HN 0.153 nan 8.150 nan 0.000 0.449 71 V N 0.155 120.065 119.914 -0.008 0.000 3.141 71 V HA -0.052 4.068 4.120 0.000 0.000 0.265 71 V C 2.299 178.391 176.094 -0.003 0.000 1.126 71 V CA 1.468 63.765 62.300 -0.005 0.000 1.141 71 V CB -0.909 30.913 31.823 -0.001 0.000 0.743 71 V HN 0.568 nan 8.190 nan 0.000 0.492 72 G N 0.755 109.552 108.800 -0.004 0.000 2.599 72 G HA2 -0.393 3.567 3.960 0.000 0.000 0.219 72 G HA3 -0.393 3.567 3.960 0.000 0.000 0.219 72 G C 1.406 176.305 174.900 -0.002 0.000 1.193 72 G CA 1.309 46.407 45.100 -0.003 0.000 0.778 72 G HN 0.561 nan 8.290 nan 0.000 0.589 73 N N 1.072 119.770 118.700 -0.002 0.000 2.244 73 N HA -0.012 4.729 4.740 0.000 0.000 0.183 73 N C 2.473 177.982 175.510 -0.001 0.000 1.016 73 N CA 1.201 54.250 53.050 -0.002 0.000 0.866 73 N CB -0.530 37.955 38.487 -0.003 0.000 0.980 73 N HN 0.358 nan 8.380 nan 0.000 0.430 74 A N 0.635 123.454 122.820 -0.001 0.000 1.902 74 A HA -0.084 4.236 4.320 0.000 0.000 0.217 74 A C 2.451 180.037 177.584 0.003 0.000 1.181 74 A CA 1.306 53.343 52.037 -0.000 0.000 0.623 74 A CB -0.760 18.239 19.000 -0.002 0.000 0.818 74 A HN 0.100 nan 8.150 nan 0.000 0.443 75 V N -0.003 119.914 119.914 0.004 0.000 2.407 75 V HA -0.271 3.849 4.120 0.000 0.000 0.248 75 V C 2.398 178.496 176.094 0.006 0.000 1.055 75 V CA 2.379 64.684 62.300 0.007 0.000 1.049 75 V CB -0.687 31.141 31.823 0.009 0.000 0.662 75 V HN 0.542 nan 8.190 nan 0.000 0.455 76 K N -0.557 119.845 120.400 0.004 0.000 2.211 76 K HA -0.069 4.251 4.320 0.000 0.000 0.203 76 K C 2.156 178.759 176.600 0.004 0.000 1.050 76 K CA 1.222 57.511 56.287 0.003 0.000 0.945 76 K CB -0.171 32.330 32.500 0.002 0.000 0.732 76 K HN 0.373 nan 8.250 nan 0.000 0.451 77 M N -0.084 119.518 119.600 0.003 0.000 2.132 77 M HA -0.070 4.410 4.480 0.000 0.000 0.263 77 M C 2.423 178.726 176.300 0.005 0.000 1.065 77 M CA 1.373 56.675 55.300 0.003 0.000 1.122 77 M CB -0.665 31.936 32.600 0.002 0.000 1.365 77 M HN 0.150 nan 8.290 nan 0.000 0.411 78 A N 1.100 123.923 122.820 0.005 0.000 1.898 78 A HA -0.156 4.164 4.320 0.000 0.000 0.216 78 A C 1.912 179.501 177.584 0.008 0.000 1.181 78 A CA 1.869 53.910 52.037 0.007 0.000 0.620 78 A CB -1.144 17.861 19.000 0.008 0.000 0.819 78 A HN 0.604 nan 8.150 nan 0.000 0.442 79 N N -0.734 117.971 118.700 0.008 0.000 2.104 79 N HA -0.201 4.539 4.740 0.000 0.000 0.190 79 N C 2.053 177.568 175.510 0.007 0.000 1.024 79 N CA 1.325 54.380 53.050 0.008 0.000 0.853 79 N CB -0.159 38.332 38.487 0.008 0.000 1.008 79 N HN 0.567 nan 8.380 nan 0.000 0.424 80 Q N 0.039 119.843 119.800 0.006 0.000 2.167 80 Q HA -0.010 4.330 4.340 0.000 0.000 0.202 80 Q C 1.591 177.595 176.000 0.006 0.000 0.970 80 Q CA 0.961 56.767 55.803 0.005 0.000 0.855 80 Q CB 0.072 28.813 28.738 0.004 0.000 0.911 80 Q HN 0.384 nan 8.270 nan 0.000 0.438 81 A N 0.230 123.054 122.820 0.006 0.000 2.251 81 A HA -0.004 4.317 4.320 0.000 0.000 0.209 81 A C 0.488 178.076 177.584 0.008 0.000 1.187 81 A CA 0.058 52.099 52.037 0.007 0.000 0.823 81 A CB 0.187 19.191 19.000 0.006 0.000 0.846 81 A HN 0.453 nan 8.150 nan 0.000 0.486 82 N N -1.143 117.562 118.700 0.008 0.000 2.818 82 N HA -0.133 4.608 4.740 0.000 0.000 0.250 82 N C -0.671 174.845 175.510 0.011 0.000 1.108 82 N CA 0.858 53.913 53.050 0.010 0.000 0.745 82 N CB -1.173 37.320 38.487 0.010 0.000 1.104 82 N HN 0.559 nan 8.380 nan 0.000 0.557 83 I N 1.735 122.311 120.570 0.010 0.000 2.297 83 I HA 0.236 4.406 4.170 0.000 0.000 0.291 83 I C -1.960 174.162 176.117 0.010 0.000 1.033 83 I CA -1.666 59.639 61.300 0.009 0.000 1.253 83 I CB 1.052 39.056 38.000 0.007 0.000 1.396 83 I HN -0.201 nan 8.210 nan 0.000 0.476 84 P HA -0.007 nan 4.420 nan 0.000 0.264 84 P C -0.697 176.611 177.300 0.013 0.000 1.183 84 P CA 0.083 63.191 63.100 0.013 0.000 0.763 84 P CB 0.486 32.194 31.700 0.013 0.000 0.807 85 V N 5.333 125.259 119.914 0.021 0.000 2.459 85 V HA 0.443 4.563 4.120 0.000 0.000 0.295 85 V C 0.312 176.431 176.094 0.041 0.000 1.029 85 V CA -0.417 61.899 62.300 0.026 0.000 0.874 85 V CB 1.564 33.403 31.823 0.028 0.000 0.985 85 V HN 0.371 nan 8.190 nan 0.000 0.438 86 I N 3.907 124.503 120.570 0.043 0.000 2.447 86 I HA 0.424 4.594 4.170 0.000 0.000 0.287 86 I C 0.254 176.420 176.117 0.082 0.000 1.023 86 I CA -0.347 60.992 61.300 0.064 0.000 1.083 86 I CB 2.460 40.485 38.000 0.042 0.000 1.245 86 I HN 0.725 nan 8.210 nan 0.000 0.434 87 T N 5.027 119.665 114.554 0.139 0.000 2.907 87 T HA 0.746 5.096 4.350 0.000 0.000 0.284 87 T C -0.484 174.313 174.700 0.162 0.000 1.004 87 T CA -0.729 61.485 62.100 0.189 0.000 1.063 87 T CB 1.403 70.444 68.868 0.289 0.000 0.992 87 T HN 0.340 nan 8.240 nan 0.000 0.483 88 L N 2.188 123.497 121.223 0.144 0.000 2.362 88 L HA 0.457 4.797 4.340 0.000 0.000 0.275 88 L C 0.663 177.645 176.870 0.187 0.000 0.998 88 L CA -0.729 54.167 54.840 0.093 0.000 0.820 88 L CB 1.572 43.689 42.059 0.096 0.000 1.270 88 L HN 0.976 nan 8.230 nan 0.000 0.415 89 D N 1.202 121.699 120.400 0.162 0.000 3.821 89 D HA -0.235 4.405 4.640 0.000 0.000 0.204 89 D C 0.423 176.917 176.300 0.324 0.000 1.303 89 D CA 1.953 56.109 54.000 0.259 0.000 2.340 89 D CB -0.084 40.943 40.800 0.378 0.000 1.233 89 D HN 0.597 nan 8.370 nan 0.000 0.420 90 R N 0.802 121.488 120.500 0.310 0.000 2.514 90 R HA 0.525 4.865 4.340 0.000 0.000 0.301 90 R C -0.274 176.126 176.300 0.166 0.000 0.962 90 R CA -0.533 55.693 56.100 0.210 0.000 0.882 90 R CB 1.524 31.893 30.300 0.116 0.000 1.143 90 R HN 0.248 nan 8.270 nan 0.000 0.452 91 Q N 0.588 120.342 119.800 -0.077 0.000 2.382 91 Q HA 0.380 4.720 4.340 0.000 0.000 0.229 91 Q C -0.595 175.348 176.000 -0.094 0.000 1.006 91 Q CA -0.355 55.271 55.803 -0.295 0.000 0.916 91 Q CB 1.416 29.893 28.738 -0.434 0.000 1.235 91 Q HN 0.603 nan 8.270 nan 0.000 0.512 92 A N 1.290 124.066 122.820 -0.073 0.000 2.249 92 A HA 0.260 4.580 4.320 0.000 0.000 0.314 92 A C 0.702 178.262 177.584 -0.040 0.000 1.290 92 A CA -0.523 51.496 52.037 -0.030 0.000 0.893 92 A CB 0.689 19.687 19.000 -0.004 0.000 1.165 92 A HN 0.844 nan 8.150 nan 0.000 0.530 93 T N 1.853 116.389 114.554 -0.031 0.000 2.684 93 T HA -0.071 4.279 4.350 0.000 0.000 0.267 93 T C 0.950 175.638 174.700 -0.020 0.000 1.036 93 T CA 1.467 63.551 62.100 -0.027 0.000 1.148 93 T CB -0.100 68.757 68.868 -0.019 0.000 0.863 93 T HN 0.612 nan 8.240 nan 0.000 0.436 94 K N 0.559 120.951 120.400 -0.013 0.000 2.221 94 K HA 0.592 4.912 4.320 0.000 0.000 0.243 94 K C 0.192 176.789 176.600 -0.005 0.000 0.968 94 K CA -0.330 55.952 56.287 -0.009 0.000 0.846 94 K CB 1.945 34.441 32.500 -0.006 0.000 1.141 94 K HN 0.435 nan 8.250 nan 0.000 0.434 95 G N 1.143 109.941 108.800 -0.002 0.000 2.650 95 G HA2 -0.152 3.808 3.960 0.000 0.000 0.686 95 G HA3 -0.152 3.808 3.960 0.000 0.000 0.686 95 G C -1.312 173.590 174.900 0.004 0.000 1.205 95 G CA -0.936 44.165 45.100 0.002 0.000 0.781 95 G HN 0.514 nan 8.290 nan 0.000 0.648 96 E N -0.293 119.911 120.200 0.008 0.000 2.152 96 E HA 0.477 4.827 4.350 0.000 0.000 0.285 96 E C -0.033 176.577 176.600 0.018 0.000 1.043 96 E CA -0.693 55.714 56.400 0.011 0.000 0.839 96 E CB 2.083 31.790 29.700 0.011 0.000 1.069 96 E HN 0.413 nan 8.360 nan 0.000 0.399 97 V N 3.978 123.905 119.914 0.023 0.000 2.555 97 V HA 0.050 4.170 4.120 0.000 0.000 0.302 97 V C 0.954 177.075 176.094 0.043 0.000 1.038 97 V CA -0.501 61.821 62.300 0.038 0.000 0.887 97 V CB 1.774 33.624 31.823 0.046 0.000 0.991 97 V HN 0.614 nan 8.190 nan 0.000 0.434 98 V N 2.584 122.528 119.914 0.050 0.000 2.591 98 V HA 0.074 4.194 4.120 0.000 0.000 0.249 98 V C 0.861 176.998 176.094 0.072 0.000 1.053 98 V CA 1.412 63.744 62.300 0.053 0.000 1.068 98 V CB 0.420 32.273 31.823 0.050 0.000 0.689 98 V HN 0.817 nan 8.190 nan 0.000 0.462 99 S N -2.006 113.753 115.700 0.098 0.000 2.543 99 S HA 0.521 4.991 4.470 0.000 0.000 0.274 99 S C -1.693 173.012 174.600 0.175 0.000 1.149 99 S CA -0.635 57.644 58.200 0.131 0.000 0.866 99 S CB 1.473 64.787 63.200 0.190 0.000 1.111 99 S HN 0.582 nan 8.310 nan 0.000 0.457 100 H N 2.426 121.542 119.070 0.078 0.000 2.547 100 H HA 0.724 5.280 4.556 0.000 0.000 0.342 100 H C -1.368 174.026 175.328 0.111 0.000 1.048 100 H CA -0.363 55.732 56.048 0.078 0.000 1.204 100 H CB 0.730 30.523 29.762 0.052 0.000 1.493 100 H HN 0.492 nan 8.280 nan 0.000 0.511 101 I N 5.024 125.339 120.570 -0.426 0.000 2.382 101 I HA 0.662 4.832 4.170 0.000 0.000 0.286 101 I C -0.371 175.515 176.117 -0.385 0.000 1.002 101 I CA -0.047 61.093 61.300 -0.266 0.000 1.135 101 I CB 1.334 39.297 38.000 -0.062 0.000 1.288 101 I HN 0.796 nan 8.210 nan 0.000 0.448 102 A N 3.677 126.341 122.820 -0.260 0.000 2.567 102 A HA 0.830 5.151 4.320 0.000 0.000 0.289 102 A C -0.607 177.000 177.584 0.039 0.000 1.177 102 A CA -0.626 51.365 52.037 -0.077 0.000 0.694 102 A CB 1.095 20.105 19.000 0.016 0.000 1.292 102 A HN 0.445 nan 8.150 nan 0.000 0.425 103 S N 0.599 116.366 115.700 0.111 0.000 2.584 103 S HA 0.235 4.705 4.470 0.000 0.000 0.270 103 S C -0.244 174.444 174.600 0.147 0.000 1.346 103 S CA -0.072 58.209 58.200 0.135 0.000 1.018 103 S CB 0.456 63.775 63.200 0.198 0.000 0.899 103 S HN 0.604 nan 8.310 nan 0.000 0.542 104 D N 1.435 121.920 120.400 0.142 0.000 2.508 104 D HA 0.124 4.765 4.640 0.000 0.000 0.224 104 D C 0.740 177.165 176.300 0.208 0.000 1.171 104 D CA -0.114 53.972 54.000 0.143 0.000 1.006 104 D CB -0.403 40.461 40.800 0.108 0.000 1.073 104 D HN 0.308 nan 8.370 nan 0.000 0.513 105 N N 1.862 120.691 118.700 0.215 0.000 2.166 105 N HA -0.127 4.613 4.740 0.000 0.000 0.186 105 N C 1.843 177.489 175.510 0.226 0.000 1.019 105 N CA 0.679 53.876 53.050 0.245 0.000 0.856 105 N CB 0.254 38.805 38.487 0.107 0.000 0.993 105 N HN 0.265 nan 8.380 nan 0.000 0.426 106 V N 1.549 121.561 119.914 0.164 0.000 2.295 106 V HA -0.193 3.927 4.120 0.000 0.000 0.246 106 V C 2.419 178.603 176.094 0.151 0.000 1.049 106 V CA 1.116 63.502 62.300 0.143 0.000 1.024 106 V CB -0.584 31.300 31.823 0.101 0.000 0.648 106 V HN 0.191 nan 8.190 nan 0.000 0.447 107 L N 1.459 122.767 121.223 0.141 0.000 2.046 107 L HA -0.003 4.337 4.340 0.000 0.000 0.208 107 L C 2.355 179.317 176.870 0.153 0.000 1.077 107 L CA 2.384 57.295 54.840 0.119 0.000 0.747 107 L CB -1.412 40.703 42.059 0.092 0.000 0.896 107 L HN 0.268 nan 8.230 nan 0.000 0.432 108 G N -0.787 108.161 108.800 0.247 0.000 2.514 108 G HA2 -0.307 3.653 3.960 0.000 0.000 0.217 108 G HA3 -0.307 3.653 3.960 0.000 0.000 0.217 108 G C 1.531 176.658 174.900 0.379 0.000 1.198 108 G CA 0.770 46.082 45.100 0.354 0.000 0.780 108 G HN 0.606 nan 8.290 nan 0.000 0.565 109 G N 0.251 109.292 108.800 0.402 0.000 2.440 109 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 109 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 109 G C 1.709 176.650 174.900 0.068 0.000 1.154 109 G CA 1.359 46.570 45.100 0.186 0.000 0.767 109 G HN 0.534 nan 8.290 nan 0.000 0.552 110 K N 0.070 120.534 120.400 0.108 0.000 2.057 110 K HA 0.022 4.342 4.320 0.000 0.000 0.207 110 K C 2.490 179.133 176.600 0.072 0.000 1.049 110 K CA 0.855 57.184 56.287 0.070 0.000 0.931 110 K CB -0.249 32.286 32.500 0.058 0.000 0.714 110 K HN 0.361 nan 8.250 nan 0.000 0.440 111 I N 1.136 121.748 120.570 0.070 0.000 2.163 111 I HA -0.303 3.868 4.170 0.000 0.000 0.243 111 I C 2.504 178.664 176.117 0.071 0.000 1.085 111 I CA 1.321 62.657 61.300 0.059 0.000 1.347 111 I CB -0.378 37.638 38.000 0.026 0.000 1.044 111 I HN 0.269 nan 8.210 nan 0.000 0.408 112 A N 0.800 123.636 122.820 0.027 0.000 1.883 112 A HA -0.190 4.130 4.320 0.000 0.000 0.217 112 A C 2.427 180.078 177.584 0.112 0.000 1.186 112 A CA 2.128 54.174 52.037 0.015 0.000 0.624 112 A CB -1.534 17.301 19.000 -0.274 0.000 0.822 112 A HN 0.485 nan 8.150 nan 0.000 0.444 113 G N -0.437 108.446 108.800 0.139 0.000 2.418 113 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 113 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 113 G C 1.149 176.187 174.900 0.230 0.000 1.158 113 G CA 1.193 46.493 45.100 0.332 0.000 0.771 113 G HN 0.469 nan 8.290 nan 0.000 0.545 114 D N -0.410 120.059 120.400 0.115 0.000 2.117 114 D HA -0.130 4.510 4.640 0.000 0.000 0.197 114 D C 1.960 178.262 176.300 0.004 0.000 0.987 114 D CA 0.795 54.789 54.000 -0.010 0.000 0.829 114 D CB -0.363 40.508 40.800 0.119 0.000 0.961 114 D HN 0.337 nan 8.370 nan 0.000 0.460 115 Y N 1.343 121.639 120.300 -0.006 0.000 2.181 115 Y HA -0.163 4.388 4.550 0.000 0.000 0.288 115 Y C 2.243 178.151 175.900 0.015 0.000 1.146 115 Y CA 0.966 59.067 58.100 0.002 0.000 1.164 115 Y CB -0.477 37.993 38.460 0.016 0.000 0.982 115 Y HN -0.095 nan 8.280 nan 0.000 0.515 116 I N -0.199 120.384 120.570 0.023 0.000 2.208 116 I HA -0.362 3.808 4.170 0.000 0.000 0.245 116 I C 2.645 178.732 176.117 -0.051 0.000 1.097 116 I CA 1.354 62.617 61.300 -0.063 0.000 1.363 116 I CB -0.709 37.279 38.000 -0.019 0.000 1.051 116 I HN 0.295 nan 8.210 nan 0.000 0.413 117 A N 0.398 123.265 122.820 0.079 0.000 1.902 117 A HA -0.284 4.036 4.320 0.000 0.000 0.217 117 A C 2.369 179.876 177.584 -0.127 0.000 1.181 117 A CA 2.022 54.041 52.037 -0.030 0.000 0.623 117 A CB -0.580 17.989 19.000 -0.719 0.000 0.818 117 A HN 0.350 nan 8.150 nan 0.000 0.443 118 K N -0.548 119.743 120.400 -0.182 0.000 2.009 118 K HA -0.213 4.107 4.320 0.000 0.000 0.210 118 K C 1.882 178.376 176.600 -0.177 0.000 1.049 118 K CA 1.798 57.995 56.287 -0.149 0.000 0.929 118 K CB -0.055 32.379 32.500 -0.110 0.000 0.714 118 K HN 0.278 nan 8.250 nan 0.000 0.440 119 K N -0.430 119.789 120.400 -0.300 0.000 2.067 119 K HA 0.026 4.346 4.320 0.000 0.000 0.203 119 K C 1.987 178.501 176.600 -0.142 0.000 1.048 119 K CA 1.261 57.398 56.287 -0.250 0.000 0.954 119 K CB -0.219 32.048 32.500 -0.389 0.000 0.737 119 K HN 0.200 nan 8.250 nan 0.000 0.444 120 A N 0.845 123.590 122.820 -0.124 0.000 2.132 120 A HA 0.357 4.677 4.320 0.000 0.000 0.213 120 A C 0.832 178.404 177.584 -0.019 0.000 1.154 120 A CA 0.954 52.948 52.037 -0.071 0.000 0.753 120 A CB -0.212 18.731 19.000 -0.095 0.000 0.826 120 A HN 0.392 nan 8.150 nan 0.000 0.469 121 G N -0.854 107.946 108.800 0.000 0.000 2.662 121 G HA2 0.021 3.982 3.960 0.000 0.000 0.686 121 G HA3 0.021 3.982 3.960 0.000 0.000 0.686 121 G C -0.647 174.327 174.900 0.123 0.000 1.271 121 G CA -0.239 44.884 45.100 0.039 0.000 0.816 121 G HN 0.441 nan 8.290 nan 0.000 0.608 122 E N -0.016 120.246 120.200 0.104 0.000 2.392 122 E HA 0.481 4.831 4.350 0.000 0.000 0.264 122 E C 1.361 178.049 176.600 0.147 0.000 1.024 122 E CA 1.647 58.125 56.400 0.131 0.000 0.903 122 E CB 0.515 30.264 29.700 0.083 0.000 0.963 122 E HN 2.310 nan 8.360 nan 0.000 0.432 123 G N 2.358 111.277 108.800 0.197 0.000 2.160 123 G HA2 -0.260 3.700 3.960 0.000 0.000 0.251 123 G HA3 -0.260 3.700 3.960 0.000 0.000 0.251 123 G C 0.350 175.373 174.900 0.206 0.000 1.008 123 G CA 0.069 45.279 45.100 0.183 0.000 0.724 123 G HN 0.781 nan 8.290 nan 0.000 0.514 124 A N -0.419 122.570 122.820 0.282 0.000 2.466 124 A HA 0.570 4.890 4.320 0.000 0.000 0.238 124 A C 0.699 178.295 177.584 0.020 0.000 1.074 124 A CA 0.522 52.607 52.037 0.080 0.000 0.774 124 A CB 0.333 19.296 19.000 -0.063 0.000 1.015 124 A HN 0.465 nan 8.150 nan 0.000 0.498 125 K N 0.762 121.148 120.400 -0.023 0.000 2.262 125 K HA 0.442 4.762 4.320 0.000 0.000 0.282 125 K C -0.393 176.158 176.600 -0.082 0.000 1.066 125 K CA -0.281 55.989 56.287 -0.027 0.000 0.901 125 K CB 0.962 33.458 32.500 -0.006 0.000 1.089 125 K HN 0.595 nan 8.250 nan 0.000 0.476 126 V N 0.725 120.588 119.914 -0.085 0.000 2.960 126 V HA 0.650 4.771 4.120 0.000 0.000 0.315 126 V C -0.427 175.653 176.094 -0.024 0.000 1.087 126 V CA -1.072 61.180 62.300 -0.081 0.000 0.982 126 V CB 1.698 33.453 31.823 -0.113 0.000 1.039 126 V HN 0.575 nan 8.190 nan 0.000 0.437 127 I N 1.565 122.119 120.570 -0.026 0.000 2.509 127 I HA 0.568 4.739 4.170 0.000 0.000 0.293 127 I C -0.465 175.617 176.117 -0.059 0.000 1.020 127 I CA -0.345 60.930 61.300 -0.041 0.000 1.088 127 I CB 2.122 40.091 38.000 -0.050 0.000 1.267 127 I HN 0.912 nan 8.210 nan 0.000 0.430 128 E N 6.735 126.891 120.200 -0.073 0.000 2.171 128 E HA 0.508 4.859 4.350 0.000 0.000 0.271 128 E C -1.597 174.893 176.600 -0.183 0.000 0.916 128 E CA -0.647 55.643 56.400 -0.182 0.000 0.774 128 E CB 1.549 31.159 29.700 -0.150 0.000 1.128 128 E HN 0.508 nan 8.360 nan 0.000 0.403 129 L N 5.012 126.073 121.223 -0.270 0.000 2.276 129 L HA 0.310 4.650 4.340 0.000 0.000 0.286 129 L C -0.078 176.604 176.870 -0.314 0.000 1.024 129 L CA -0.561 54.135 54.840 -0.239 0.000 0.826 129 L CB 1.255 43.189 42.059 -0.207 0.000 1.211 129 L HN 0.560 nan 8.230 nan 0.000 0.422 130 Q N 1.481 121.120 119.800 -0.267 0.000 2.260 130 Q HA 0.468 4.808 4.340 0.000 0.000 0.238 130 Q C 0.558 176.267 176.000 -0.485 0.000 0.948 130 Q CA -0.529 55.082 55.803 -0.320 0.000 0.895 130 Q CB 1.364 29.969 28.738 -0.221 0.000 1.218 130 Q HN 0.687 nan 8.270 nan 0.000 0.470 131 G N 0.383 108.718 108.800 -0.775 0.000 2.508 131 G HA2 0.379 4.339 3.960 0.000 0.000 0.278 131 G HA3 0.379 4.339 3.960 0.000 0.000 0.278 131 G C -0.204 174.133 174.900 -0.937 0.000 1.389 131 G CA -0.982 43.106 45.100 -1.686 0.000 1.050 131 G HN 0.569 nan 8.290 nan 0.000 0.522 132 I N 1.362 121.416 120.570 -0.860 0.000 2.741 132 I HA 0.127 4.297 4.170 0.000 0.000 0.288 132 I C 1.272 177.281 176.117 -0.180 0.000 1.192 132 I CA -0.109 61.024 61.300 -0.277 0.000 1.426 132 I CB 0.406 38.387 38.000 -0.031 0.000 1.367 132 I HN 0.430 nan 8.210 nan 0.000 0.563 133 A N 5.298 128.039 122.820 -0.132 0.000 2.520 133 A HA 0.427 4.747 4.320 0.000 0.000 0.245 133 A C 1.318 178.877 177.584 -0.042 0.000 1.072 133 A CA 0.572 52.559 52.037 -0.084 0.000 0.761 133 A CB -0.123 18.837 19.000 -0.067 0.000 1.004 133 A HN 1.220 nan 8.150 nan 0.000 0.499 134 G N 1.437 110.222 108.800 -0.025 0.000 2.284 134 G HA2 -0.195 3.765 3.960 0.000 0.000 0.230 134 G HA3 -0.195 3.765 3.960 0.000 0.000 0.230 134 G C 0.747 175.653 174.900 0.011 0.000 1.021 134 G CA 0.827 45.924 45.100 -0.006 0.000 0.619 134 G HN 2.126 nan 8.290 nan 0.000 0.510 135 T N 0.302 114.873 114.554 0.029 0.000 2.926 135 T HA 0.523 4.873 4.350 0.000 0.000 0.307 135 T C 1.820 176.558 174.700 0.063 0.000 1.059 135 T CA 0.991 63.132 62.100 0.068 0.000 1.122 135 T CB 1.482 70.448 68.868 0.163 0.000 0.972 135 T HN 1.219 nan 8.240 nan 0.000 0.545 136 S N 2.109 117.841 115.700 0.054 0.000 2.402 136 S HA -0.057 4.413 4.470 0.000 0.000 0.229 136 S C 2.391 177.032 174.600 0.068 0.000 1.021 136 S CA 0.458 58.687 58.200 0.048 0.000 0.974 136 S CB -1.004 62.215 63.200 0.032 0.000 0.800 136 S HN 1.017 nan 8.310 nan 0.000 0.484 137 A N 2.355 125.229 122.820 0.090 0.000 1.877 137 A HA 0.263 4.583 4.320 0.000 0.000 0.216 137 A C 2.547 180.203 177.584 0.119 0.000 1.186 137 A CA 1.763 53.848 52.037 0.081 0.000 0.620 137 A CB -1.492 17.527 19.000 0.033 0.000 0.822 137 A HN 0.787 nan 8.150 nan 0.000 0.443 138 A N -0.513 122.417 122.820 0.184 0.000 1.902 138 A HA -0.171 4.149 4.320 0.000 0.000 0.217 138 A C 2.270 179.865 177.584 0.019 0.000 1.181 138 A CA 1.765 53.822 52.037 0.032 0.000 0.623 138 A CB -0.490 18.436 19.000 -0.123 0.000 0.818 138 A HN 0.551 nan 8.150 nan 0.000 0.443 139 R N -0.278 120.242 120.500 0.034 0.000 2.062 139 R HA -0.146 4.195 4.340 0.000 0.000 0.231 139 R C 2.116 178.453 176.300 0.062 0.000 1.136 139 R CA 1.809 57.932 56.100 0.039 0.000 0.948 139 R CB -0.270 30.050 30.300 0.033 0.000 0.845 139 R HN 0.686 nan 8.270 nan 0.000 0.430 140 E N -0.284 119.955 120.200 0.065 0.000 2.072 140 E HA -0.174 4.176 4.350 0.000 0.000 0.191 140 E C 2.238 178.900 176.600 0.104 0.000 0.985 140 E CA 1.097 57.545 56.400 0.080 0.000 0.801 140 E CB -0.007 29.741 29.700 0.080 0.000 0.750 140 E HN 0.296 nan 8.360 nan 0.000 0.452 141 R N 0.145 120.694 120.500 0.081 0.000 2.096 141 R HA -0.092 4.248 4.340 0.000 0.000 0.235 141 R C 2.492 178.951 176.300 0.264 0.000 1.127 141 R CA 1.162 57.343 56.100 0.136 0.000 0.968 141 R CB -0.434 29.852 30.300 -0.023 0.000 0.861 141 R HN 0.208 nan 8.270 nan 0.000 0.440 142 G N 1.784 110.700 108.800 0.194 0.000 2.418 142 G HA2 -0.305 3.655 3.960 0.000 0.000 0.217 142 G HA3 -0.305 3.655 3.960 0.000 0.000 0.217 142 G C 1.252 176.290 174.900 0.230 0.000 1.158 142 G CA 1.038 46.275 45.100 0.229 0.000 0.771 142 G HN 0.558 nan 8.290 nan 0.000 0.545 143 E N 0.162 120.454 120.200 0.155 0.000 2.107 143 E HA 0.092 4.442 4.350 0.000 0.000 0.191 143 E C 2.525 179.200 176.600 0.125 0.000 0.982 143 E CA 0.847 57.319 56.400 0.120 0.000 0.809 143 E CB -0.754 28.994 29.700 0.079 0.000 0.756 143 E HN 0.262 nan 8.360 nan 0.000 0.459 144 G N 1.017 109.909 108.800 0.154 0.000 2.459 144 G HA2 -0.319 3.641 3.960 0.000 0.000 0.217 144 G HA3 -0.319 3.641 3.960 0.000 0.000 0.217 144 G C 1.325 176.312 174.900 0.145 0.000 1.183 144 G CA 0.858 46.043 45.100 0.142 0.000 0.776 144 G HN 0.334 nan 8.290 nan 0.000 0.552 145 F N 1.308 121.292 119.950 0.057 0.000 2.161 145 F HA -0.091 4.436 4.527 0.000 0.000 0.300 145 F C 2.859 178.713 175.800 0.090 0.000 1.089 145 F CA 1.750 59.771 58.000 0.036 0.000 1.282 145 F CB -0.036 39.034 39.000 0.118 0.000 1.010 145 F HN 0.086 nan 8.300 nan 0.000 0.485 146 Q N 0.367 120.206 119.800 0.065 0.000 2.170 146 Q HA -0.211 4.129 4.340 0.000 0.000 0.203 146 Q C 2.180 178.118 176.000 -0.103 0.000 0.976 146 Q CA 1.630 57.412 55.803 -0.034 0.000 0.858 146 Q CB -0.601 28.166 28.738 0.050 0.000 0.907 146 Q HN 0.616 nan 8.270 nan 0.000 0.433 147 Q N -0.116 119.643 119.800 -0.068 0.000 2.084 147 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 147 Q C 1.990 177.889 176.000 -0.168 0.000 0.978 147 Q CA 1.490 57.238 55.803 -0.091 0.000 0.844 147 Q CB -0.193 28.519 28.738 -0.043 0.000 0.898 147 Q HN 0.373 nan 8.270 nan 0.000 0.426 148 A N 0.319 123.024 122.820 -0.192 0.000 1.968 148 A HA -0.082 4.238 4.320 0.000 0.000 0.217 148 A C 2.320 179.618 177.584 -0.477 0.000 1.169 148 A CA 0.859 52.762 52.037 -0.224 0.000 0.638 148 A CB -0.459 18.481 19.000 -0.100 0.000 0.812 148 A HN 0.192 nan 8.150 nan 0.000 0.446 149 V N -0.104 119.530 119.914 -0.466 0.000 2.295 149 V HA -0.269 3.851 4.120 0.000 0.000 0.246 149 V C 3.045 178.959 176.094 -0.300 0.000 1.049 149 V CA 2.028 64.116 62.300 -0.353 0.000 1.024 149 V CB -1.147 30.555 31.823 -0.202 0.000 0.648 149 V HN 0.616 nan 8.190 nan 0.000 0.447 150 A N -0.104 122.573 122.820 -0.239 0.000 1.841 150 A HA -0.079 4.241 4.320 0.000 0.000 0.214 150 A C 2.443 179.866 177.584 -0.268 0.000 1.195 150 A CA 2.066 53.986 52.037 -0.196 0.000 0.611 150 A CB -0.985 17.929 19.000 -0.143 0.000 0.835 150 A HN 0.559 nan 8.150 nan 0.000 0.443 151 A N -1.143 121.466 122.820 -0.351 0.000 1.908 151 A HA -0.199 4.121 4.320 0.000 0.000 0.218 151 A C 1.879 179.077 177.584 -0.644 0.000 1.181 151 A CA 1.623 53.369 52.037 -0.484 0.000 0.627 151 A CB -0.846 17.808 19.000 -0.576 0.000 0.818 151 A HN 0.676 nan 8.150 nan 0.000 0.445 152 H N -0.705 118.073 119.070 -0.487 0.000 2.526 152 H HA 0.153 4.709 4.556 0.000 0.000 0.274 152 H C -0.270 174.775 175.328 -0.471 0.000 0.999 152 H CA 0.542 56.249 56.048 -0.569 0.000 1.157 152 H CB 0.045 29.228 29.762 -0.965 0.000 1.407 152 H HN 0.513 nan 8.280 nan 0.000 0.568 153 K N 0.609 120.841 120.400 -0.279 0.000 3.148 153 K HA -0.164 4.156 4.320 0.000 0.000 0.267 153 K C -0.740 175.874 176.600 0.025 0.000 0.996 153 K CA 0.240 56.462 56.287 -0.110 0.000 0.737 153 K CB -1.683 30.786 32.500 -0.051 0.000 1.308 153 K HN 0.050 nan 8.250 nan 0.000 0.470 154 F N 1.480 121.417 119.950 -0.021 0.000 2.459 154 F HA 0.088 4.615 4.527 -0.000 0.000 0.346 154 F C 1.410 177.206 175.800 -0.007 0.000 1.128 154 F CA -1.065 56.926 58.000 -0.015 0.000 1.268 154 F CB 0.382 39.353 39.000 -0.048 0.000 1.161 154 F HN 0.112 nan 8.300 nan 0.000 0.583 155 N N 1.677 120.507 118.700 0.217 0.000 2.527 155 N HA 0.354 5.094 4.740 0.000 0.000 0.236 155 N C -1.607 173.951 175.510 0.080 0.000 0.999 155 N CA -0.349 52.765 53.050 0.107 0.000 0.935 155 N CB 0.726 39.255 38.487 0.069 0.000 1.132 155 N HN 0.279 nan 8.380 nan 0.000 0.511 156 V N 5.933 125.900 119.914 0.088 0.000 2.370 156 V HA 0.042 4.163 4.120 0.000 0.000 0.257 156 V C 1.638 177.714 176.094 -0.031 0.000 1.064 156 V CA -0.228 62.117 62.300 0.074 0.000 0.975 156 V CB 0.500 32.411 31.823 0.147 0.000 1.067 156 V HN 0.762 nan 8.190 nan 0.000 0.485 157 L N 3.469 124.616 121.223 -0.128 0.000 2.083 157 L HA 0.103 4.443 4.340 0.000 0.000 0.209 157 L C 1.106 177.672 176.870 -0.507 0.000 1.083 157 L CA 1.631 56.251 54.840 -0.366 0.000 0.752 157 L CB -0.168 41.589 42.059 -0.504 0.000 0.899 157 L HN 0.772 nan 8.230 nan 0.000 0.433 158 A N -1.440 121.207 122.820 -0.287 0.000 2.589 158 A HA 0.609 4.929 4.320 0.000 0.000 0.296 158 A C -0.954 176.600 177.584 -0.049 0.000 1.062 158 A CA -0.317 51.631 52.037 -0.147 0.000 0.686 158 A CB 1.819 20.756 19.000 -0.104 0.000 1.282 158 A HN -0.156 nan 8.150 nan 0.000 0.404 159 S N 0.777 116.468 115.700 -0.015 0.000 2.737 159 S HA 0.636 5.106 4.470 0.000 0.000 0.269 159 S C -1.067 173.519 174.600 -0.023 0.000 1.150 159 S CA -0.172 58.023 58.200 -0.008 0.000 1.077 159 S CB 0.618 63.841 63.200 0.038 0.000 1.075 159 S HN 0.740 nan 8.310 nan 0.000 0.476 160 Q N 3.361 123.131 119.800 -0.051 0.000 2.456 160 Q HA 0.573 4.913 4.340 0.000 0.000 0.284 160 Q C -2.772 173.167 176.000 -0.101 0.000 1.061 160 Q CA -2.323 53.445 55.803 -0.058 0.000 0.799 160 Q CB 2.899 31.615 28.738 -0.037 0.000 1.445 160 Q HN 0.393 nan 8.270 nan 0.000 0.411 161 P HA 0.172 nan 4.420 nan 0.000 0.279 161 P C -1.126 176.088 177.300 -0.143 0.000 1.239 161 P CA 0.001 63.007 63.100 -0.157 0.000 0.789 161 P CB 1.284 32.898 31.700 -0.143 0.000 0.933 162 A N 1.975 124.686 122.820 -0.183 0.000 2.624 162 A HA 0.224 4.544 4.320 0.000 0.000 0.287 162 A C 0.286 177.788 177.584 -0.137 0.000 1.087 162 A CA -0.170 51.788 52.037 -0.132 0.000 0.964 162 A CB -0.484 18.449 19.000 -0.112 0.000 1.231 162 A HN 0.468 nan 8.150 nan 0.000 0.551 163 D N -0.807 119.468 120.400 -0.210 0.000 2.733 163 D HA -0.244 4.396 4.640 0.000 0.000 0.232 163 D C -0.060 176.191 176.300 -0.081 0.000 1.161 163 D CA 1.456 55.335 54.000 -0.202 0.000 0.653 163 D CB -1.786 38.966 40.800 -0.081 0.000 1.052 163 D HN 0.587 nan 8.370 nan 0.000 0.424 164 F N -1.786 118.120 119.950 -0.074 0.000 3.057 164 F HA -0.273 4.254 4.527 0.000 0.000 0.287 164 F C 0.726 176.494 175.800 -0.054 0.000 0.834 164 F CA 0.962 58.918 58.000 -0.072 0.000 1.147 164 F CB -1.893 37.066 39.000 -0.067 0.000 1.245 164 F HN 0.199 nan 8.300 nan 0.000 0.509 165 D N -1.018 119.436 120.400 0.090 0.000 2.350 165 D HA 0.460 5.100 4.640 0.000 0.000 0.245 165 D C 1.074 177.387 176.300 0.022 0.000 1.036 165 D CA -0.678 53.351 54.000 0.049 0.000 0.848 165 D CB 1.127 41.942 40.800 0.025 0.000 1.307 165 D HN 0.083 nan 8.370 nan 0.000 0.469 166 R N 3.123 123.634 120.500 0.018 0.000 2.073 166 R HA -0.044 4.296 4.340 0.000 0.000 0.229 166 R C 1.594 177.893 176.300 -0.000 0.000 1.120 166 R CA 0.917 57.022 56.100 0.008 0.000 0.967 166 R CB -0.042 30.263 30.300 0.009 0.000 0.862 166 R HN 0.568 nan 8.270 nan 0.000 0.436 167 I N 1.479 122.049 120.570 0.000 0.000 2.252 167 I HA -0.237 3.933 4.170 0.000 0.000 0.245 167 I C 1.990 178.101 176.117 -0.010 0.000 1.102 167 I CA 1.484 62.782 61.300 -0.004 0.000 1.385 167 I CB -0.974 37.024 38.000 -0.003 0.000 1.064 167 I HN 0.185 nan 8.210 nan 0.000 0.414 168 K N 0.809 121.202 120.400 -0.013 0.000 2.097 168 K HA -0.083 4.238 4.320 0.000 0.000 0.205 168 K C 2.200 178.782 176.600 -0.030 0.000 1.050 168 K CA 1.345 57.618 56.287 -0.023 0.000 0.938 168 K CB -0.482 32.000 32.500 -0.029 0.000 0.718 168 K HN 0.408 nan 8.250 nan 0.000 0.442 169 G N 2.249 111.032 108.800 -0.029 0.000 2.446 169 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 169 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 169 G C 1.489 176.372 174.900 -0.028 0.000 1.168 169 G CA 0.669 45.747 45.100 -0.037 0.000 0.771 169 G HN 0.178 nan 8.290 nan 0.000 0.551 170 L N 1.415 122.627 121.223 -0.018 0.000 1.976 170 L HA -0.040 4.300 4.340 0.000 0.000 0.209 170 L C 2.288 179.150 176.870 -0.014 0.000 1.071 170 L CA 2.196 57.028 54.840 -0.013 0.000 0.746 170 L CB -0.936 41.118 42.059 -0.008 0.000 0.890 170 L HN 0.109 nan 8.230 nan 0.000 0.432 171 N N -0.364 118.327 118.700 -0.014 0.000 2.120 171 N HA -0.145 4.595 4.740 0.000 0.000 0.188 171 N C 1.899 177.400 175.510 -0.015 0.000 1.024 171 N CA 1.782 54.824 53.050 -0.014 0.000 0.852 171 N CB -0.579 37.900 38.487 -0.014 0.000 1.003 171 N HN 0.329 nan 8.380 nan 0.000 0.424 172 V N 1.418 121.319 119.914 -0.022 0.000 2.295 172 V HA -0.201 3.919 4.120 0.000 0.000 0.246 172 V C 2.411 178.495 176.094 -0.015 0.000 1.049 172 V CA 1.407 63.693 62.300 -0.023 0.000 1.024 172 V CB -0.450 31.350 31.823 -0.038 0.000 0.648 172 V HN 0.193 nan 8.190 nan 0.000 0.447 173 M N -0.140 119.448 119.600 -0.019 0.000 2.117 173 M HA -0.206 4.274 4.480 0.000 0.000 0.262 173 M C 2.161 178.460 176.300 -0.001 0.000 1.065 173 M CA 1.873 57.166 55.300 -0.012 0.000 1.114 173 M CB -0.637 31.953 32.600 -0.017 0.000 1.361 173 M HN 0.304 nan 8.290 nan 0.000 0.408 174 Q N -0.313 119.484 119.800 -0.005 0.000 2.045 174 Q HA -0.249 4.091 4.340 0.000 0.000 0.206 174 Q C 2.011 178.010 176.000 -0.001 0.000 0.991 174 Q CA 2.226 58.027 55.803 -0.003 0.000 0.851 174 Q CB -0.320 28.415 28.738 -0.006 0.000 0.911 174 Q HN 0.626 nan 8.270 nan 0.000 0.418 175 N N -0.013 118.685 118.700 -0.002 0.000 2.069 175 N HA -0.161 4.579 4.740 0.000 0.000 0.191 175 N C 1.553 177.067 175.510 0.008 0.000 1.031 175 N CA 1.453 54.502 53.050 -0.003 0.000 0.852 175 N CB -0.254 38.231 38.487 -0.004 0.000 1.018 175 N HN 0.271 nan 8.380 nan 0.000 0.423 176 L N -0.030 121.212 121.223 0.031 0.000 2.156 176 L HA -0.045 4.295 4.340 0.000 0.000 0.208 176 L C 2.462 179.387 176.870 0.091 0.000 1.095 176 L CA 0.400 55.294 54.840 0.090 0.000 0.770 176 L CB -0.373 41.741 42.059 0.091 0.000 0.914 176 L HN 0.223 nan 8.230 nan 0.000 0.439 177 L N 0.005 121.255 121.223 0.046 0.000 1.989 177 L HA -0.247 4.093 4.340 0.000 0.000 0.211 177 L C 2.927 179.807 176.870 0.018 0.000 1.071 177 L CA 2.258 57.120 54.840 0.036 0.000 0.749 177 L CB -0.461 41.608 42.059 0.017 0.000 0.890 177 L HN 0.491 nan 8.230 nan 0.000 0.431 178 T N -3.100 111.451 114.554 -0.005 0.000 2.821 178 T HA -0.113 4.237 4.350 0.000 0.000 0.267 178 T C 1.746 176.408 174.700 -0.063 0.000 1.046 178 T CA 0.963 63.047 62.100 -0.025 0.000 1.139 178 T CB -0.304 68.548 68.868 -0.026 0.000 0.871 178 T HN 0.342 nan 8.240 nan 0.000 0.454 179 A N 0.939 123.697 122.820 -0.104 0.000 2.014 179 A HA 0.071 4.391 4.320 0.000 0.000 0.218 179 A C 1.115 178.420 177.584 -0.466 0.000 1.163 179 A CA 0.577 52.451 52.037 -0.272 0.000 0.652 179 A CB -0.293 18.520 19.000 -0.313 0.000 0.808 179 A HN 0.758 nan 8.150 nan 0.000 0.449 180 H N -1.121 117.948 119.070 -0.002 0.000 2.488 180 H HA 0.197 4.753 4.556 0.000 0.000 0.237 180 H C -2.287 173.040 175.328 -0.002 0.000 1.395 180 H CA -1.308 54.740 56.048 0.000 0.000 1.491 180 H CB 0.867 30.631 29.762 0.002 0.000 1.567 180 H HN 0.320 nan 8.280 nan 0.000 0.508 181 P HA -0.071 nan 4.420 nan 0.000 0.233 181 P C 0.731 178.058 177.300 0.044 0.000 1.167 181 P CA 0.683 63.809 63.100 0.043 0.000 0.770 181 P CB 0.382 32.093 31.700 0.017 0.000 0.837 182 D N -0.117 120.318 120.400 0.059 0.000 2.319 182 D HA -0.016 4.624 4.640 0.000 0.000 0.230 182 D C 0.578 176.898 176.300 0.033 0.000 1.094 182 D CA -0.457 53.569 54.000 0.043 0.000 0.856 182 D CB -0.827 40.002 40.800 0.048 0.000 0.915 182 D HN -0.000 nan 8.370 nan 0.000 0.517 183 V N 0.741 120.676 119.914 0.036 0.000 2.585 183 V HA -0.044 4.076 4.120 0.000 0.000 0.296 183 V C 0.844 176.933 176.094 -0.008 0.000 1.035 183 V CA 0.395 62.700 62.300 0.008 0.000 1.084 183 V CB 1.136 32.967 31.823 0.013 0.000 0.953 183 V HN 0.068 nan 8.190 nan 0.000 0.483 184 Q N 4.858 124.640 119.800 -0.031 0.000 2.396 184 Q HA 0.504 4.844 4.340 0.000 0.000 0.220 184 Q C 0.308 176.275 176.000 -0.054 0.000 0.900 184 Q CA 0.757 56.537 55.803 -0.039 0.000 0.925 184 Q CB 1.026 29.737 28.738 -0.046 0.000 1.065 184 Q HN 0.925 nan 8.270 nan 0.000 0.535 185 A N 0.017 122.795 122.820 -0.070 0.000 2.604 185 A HA 0.634 4.954 4.320 0.000 0.000 0.295 185 A C -1.455 176.102 177.584 -0.045 0.000 1.067 185 A CA -0.555 51.443 52.037 -0.065 0.000 0.683 185 A CB 1.661 20.593 19.000 -0.113 0.000 1.281 185 A HN -0.031 nan 8.150 nan 0.000 0.407 186 V N 1.237 121.145 119.914 -0.010 0.000 2.604 186 V HA 0.664 4.784 4.120 0.000 0.000 0.305 186 V C -1.203 174.919 176.094 0.047 0.000 1.043 186 V CA -0.400 61.894 62.300 -0.010 0.000 0.888 186 V CB 1.700 33.510 31.823 -0.023 0.000 0.995 186 V HN 0.907 nan 8.190 nan 0.000 0.429 187 F N 4.365 124.193 119.950 -0.203 0.000 2.403 187 F HA 0.830 5.358 4.527 0.000 0.000 0.355 187 F C 0.073 175.739 175.800 -0.224 0.000 1.119 187 F CA -1.104 56.743 58.000 -0.255 0.000 1.007 187 F CB 0.958 39.596 39.000 -0.604 0.000 1.194 187 F HN 0.577 nan 8.300 nan 0.000 0.443 188 A N 5.447 127.896 122.820 -0.618 0.000 2.304 188 A HA 0.397 4.717 4.320 0.000 0.000 0.323 188 A C 0.364 177.451 177.584 -0.827 0.000 1.195 188 A CA -0.562 51.120 52.037 -0.592 0.000 0.826 188 A CB 0.832 19.695 19.000 -0.230 0.000 1.184 188 A HN 0.877 nan 8.150 nan 0.000 0.496 189 Q N 0.812 120.202 119.800 -0.683 0.000 2.515 189 Q HA -0.014 4.326 4.340 0.000 0.000 0.214 189 Q C -0.036 175.973 176.000 0.015 0.000 0.971 189 Q CA 0.436 55.990 55.803 -0.415 0.000 0.952 189 Q CB -0.154 28.418 28.738 -0.276 0.000 0.999 189 Q HN 0.795 nan 8.270 nan 0.000 0.524 190 N N -1.955 116.786 118.700 0.068 0.000 2.859 190 N HA 0.006 4.746 4.740 0.000 0.000 0.250 190 N C -0.656 174.908 175.510 0.089 0.000 1.341 190 N CA -0.479 52.653 53.050 0.137 0.000 0.881 190 N CB 0.662 39.221 38.487 0.119 0.000 1.516 190 N HN -0.323 nan 8.380 nan 0.000 0.503 191 D N 0.323 120.775 120.400 0.085 0.000 2.144 191 D HA -0.115 4.525 4.640 0.000 0.000 0.199 191 D C 1.035 177.356 176.300 0.034 0.000 0.984 191 D CA 1.225 55.258 54.000 0.055 0.000 0.834 191 D CB 0.257 41.084 40.800 0.044 0.000 0.955 191 D HN 0.556 nan 8.370 nan 0.000 0.465 192 E N 0.567 120.788 120.200 0.035 0.000 2.033 192 E HA -0.158 4.192 4.350 0.000 0.000 0.199 192 E C 2.291 178.904 176.600 0.022 0.000 1.011 192 E CA 0.784 57.201 56.400 0.029 0.000 0.815 192 E CB -0.388 29.335 29.700 0.038 0.000 0.755 192 E HN 0.399 nan 8.360 nan 0.000 0.451 193 M N 0.126 119.742 119.600 0.026 0.000 2.117 193 M HA -0.154 4.326 4.480 0.000 0.000 0.262 193 M C 2.417 178.701 176.300 -0.026 0.000 1.065 193 M CA 1.585 56.878 55.300 -0.012 0.000 1.114 193 M CB -0.380 32.193 32.600 -0.044 0.000 1.361 193 M HN 0.074 nan 8.290 nan 0.000 0.408 194 A N 0.684 123.493 122.820 -0.018 0.000 1.883 194 A HA -0.152 4.169 4.320 0.000 0.000 0.217 194 A C 2.100 179.685 177.584 0.001 0.000 1.186 194 A CA 1.531 53.562 52.037 -0.011 0.000 0.624 194 A CB -0.974 18.035 19.000 0.016 0.000 0.822 194 A HN 0.453 nan 8.150 nan 0.000 0.444 195 L N -0.749 120.479 121.223 0.008 0.000 2.046 195 L HA -0.109 4.231 4.340 0.000 0.000 0.208 195 L C 2.886 179.757 176.870 0.003 0.000 1.077 195 L CA 1.098 55.943 54.840 0.009 0.000 0.747 195 L CB -0.931 41.135 42.059 0.011 0.000 0.896 195 L HN 0.487 nan 8.230 nan 0.000 0.432 196 G N -0.240 108.559 108.800 -0.001 0.000 2.476 196 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 196 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 196 G C 1.762 176.657 174.900 -0.009 0.000 1.164 196 G CA 0.934 46.031 45.100 -0.005 0.000 0.768 196 G HN 0.476 nan 8.290 nan 0.000 0.560 197 A N 0.309 123.120 122.820 -0.015 0.000 1.933 197 A HA 0.096 4.416 4.320 0.000 0.000 0.218 197 A C 2.447 180.028 177.584 -0.006 0.000 1.175 197 A CA 1.276 53.303 52.037 -0.016 0.000 0.628 197 A CB -0.394 18.590 19.000 -0.027 0.000 0.814 197 A HN 0.370 nan 8.150 nan 0.000 0.444 198 L N -1.134 120.088 121.223 -0.001 0.000 2.017 198 L HA -0.207 4.134 4.340 0.000 0.000 0.208 198 L C 2.840 179.712 176.870 0.004 0.000 1.073 198 L CA 1.733 56.576 54.840 0.005 0.000 0.745 198 L CB -0.396 41.669 42.059 0.010 0.000 0.894 198 L HN 0.389 nan 8.230 nan 0.000 0.432 199 R N 0.714 121.215 120.500 0.002 0.000 2.083 199 R HA -0.156 4.184 4.340 0.000 0.000 0.237 199 R C 2.112 178.412 176.300 0.000 0.000 1.137 199 R CA 2.006 58.107 56.100 0.002 0.000 0.951 199 R CB -0.991 29.309 30.300 0.001 0.000 0.851 199 R HN 0.344 nan 8.270 nan 0.000 0.434 200 A N 0.463 123.282 122.820 -0.002 0.000 1.883 200 A HA -0.122 4.198 4.320 0.000 0.000 0.217 200 A C 2.435 180.019 177.584 -0.000 0.000 1.186 200 A CA 1.736 53.772 52.037 -0.002 0.000 0.624 200 A CB -0.709 18.288 19.000 -0.005 0.000 0.822 200 A HN 0.355 nan 8.150 nan 0.000 0.444 201 L N -0.882 120.342 121.223 0.001 0.000 2.093 201 L HA -0.224 4.116 4.340 0.000 0.000 0.208 201 L C 2.835 179.707 176.870 0.003 0.000 1.085 201 L CA 1.753 56.595 54.840 0.002 0.000 0.755 201 L CB -0.443 41.617 42.059 0.003 0.000 0.904 201 L HN 0.655 nan 8.230 nan 0.000 0.435 202 Q N -0.316 119.486 119.800 0.003 0.000 2.084 202 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 202 Q C 1.987 177.989 176.000 0.003 0.000 0.978 202 Q CA 2.379 58.184 55.803 0.004 0.000 0.844 202 Q CB -0.188 28.553 28.738 0.004 0.000 0.898 202 Q HN 0.332 nan 8.270 nan 0.000 0.426 203 T N 0.036 114.591 114.554 0.002 0.000 2.833 203 T HA -0.044 4.306 4.350 0.000 0.000 0.269 203 T C 1.481 176.182 174.700 0.001 0.000 1.054 203 T CA 1.165 63.266 62.100 0.001 0.000 1.135 203 T CB -0.259 68.609 68.868 -0.000 0.000 0.869 203 T HN 0.472 nan 8.240 nan 0.000 0.466 204 A N 0.190 123.011 122.820 0.001 0.000 2.275 204 A HA 0.550 4.870 4.320 0.000 0.000 0.212 204 A C 1.688 179.273 177.584 0.002 0.000 1.201 204 A CA 0.581 52.618 52.037 0.001 0.000 0.843 204 A CB -0.483 18.518 19.000 0.001 0.000 0.873 204 A HN 0.675 nan 8.150 nan 0.000 0.492 205 G N -0.267 108.534 108.800 0.002 0.000 2.212 205 G HA2 -0.199 3.761 3.960 0.000 0.000 0.255 205 G HA3 -0.199 3.761 3.960 0.000 0.000 0.255 205 G C -0.004 174.898 174.900 0.003 0.000 1.062 205 G CA 0.336 45.438 45.100 0.003 0.000 0.815 205 G HN 0.302 nan 8.290 nan 0.000 0.497 206 K N 0.770 121.172 120.400 0.004 0.000 2.762 206 K HA 0.358 4.678 4.320 0.000 0.000 0.180 206 K C 0.970 177.572 176.600 0.004 0.000 1.067 206 K CA 0.169 56.459 56.287 0.004 0.000 0.973 206 K CB 0.708 33.211 32.500 0.005 0.000 1.290 206 K HN 0.287 nan 8.250 nan 0.000 0.604 207 S N -0.141 115.562 115.700 0.005 0.000 2.605 207 S HA -0.040 4.430 4.470 0.000 0.000 0.217 207 S C 0.977 175.581 174.600 0.006 0.000 0.958 207 S CA -0.184 58.020 58.200 0.007 0.000 0.919 207 S CB 0.006 63.210 63.200 0.008 0.000 0.780 207 S HN 0.488 nan 8.310 nan 0.000 0.507 208 D N 1.043 121.445 120.400 0.004 0.000 2.348 208 D HA 0.004 4.644 4.640 0.000 0.000 0.211 208 D C 0.136 176.435 176.300 -0.003 0.000 0.998 208 D CA 0.145 54.146 54.000 0.001 0.000 0.873 208 D CB 0.014 40.813 40.800 -0.000 0.000 0.925 208 D HN 0.207 nan 8.370 nan 0.000 0.524 209 V N 3.561 123.474 119.914 -0.002 0.000 2.389 209 V HA 0.092 4.212 4.120 0.000 0.000 0.264 209 V C 0.782 176.875 176.094 -0.001 0.000 1.049 209 V CA -0.591 61.706 62.300 -0.006 0.000 0.932 209 V CB 0.721 32.542 31.823 -0.003 0.000 1.011 209 V HN 0.241 nan 8.190 nan 0.000 0.475 210 M N 6.461 126.057 119.600 -0.006 0.000 2.245 210 M HA 0.507 4.987 4.480 0.000 0.000 0.344 210 M C -1.143 175.174 176.300 0.028 0.000 1.170 210 M CA 0.521 55.828 55.300 0.011 0.000 1.135 210 M CB 1.054 33.651 32.600 -0.005 0.000 1.574 210 M HN 0.312 nan 8.290 nan 0.000 0.452 211 V N 4.842 124.788 119.914 0.053 0.000 2.540 211 V HA 0.565 4.685 4.120 0.000 0.000 0.302 211 V C -0.475 175.689 176.094 0.117 0.000 1.035 211 V CA -0.788 61.550 62.300 0.065 0.000 0.873 211 V CB 1.795 33.641 31.823 0.040 0.000 0.992 211 V HN 0.805 nan 8.190 nan 0.000 0.428 212 V N 3.895 123.910 119.914 0.168 0.000 2.448 212 V HA 0.777 4.897 4.120 0.000 0.000 0.295 212 V C 0.707 176.957 176.094 0.260 0.000 1.025 212 V CA 0.071 62.518 62.300 0.245 0.000 0.859 212 V CB 1.496 33.522 31.823 0.338 0.000 0.988 212 V HN 0.985 nan 8.190 nan 0.000 0.431 213 G N 2.761 111.679 108.800 0.198 0.000 2.736 213 G HA2 0.731 4.691 3.960 0.000 0.000 0.229 213 G HA3 0.731 4.691 3.960 0.000 0.000 0.229 213 G C -1.499 173.592 174.900 0.319 0.000 1.380 213 G CA -0.371 44.835 45.100 0.176 0.000 1.040 213 G HN 0.473 nan 8.290 nan 0.000 0.568 214 F N -1.346 118.658 119.950 0.089 0.000 2.654 214 F HA 0.461 4.988 4.527 0.000 0.000 0.314 214 F C -0.444 175.381 175.800 0.041 0.000 1.116 214 F CA -0.626 57.442 58.000 0.113 0.000 1.017 214 F CB 2.107 41.213 39.000 0.177 0.000 1.285 214 F HN 0.545 nan 8.300 nan 0.000 0.448 215 D N 2.430 122.951 120.400 0.201 0.000 1.836 215 D HA -0.042 4.598 4.640 0.000 0.000 0.244 215 D C 0.984 177.307 176.300 0.038 0.000 0.698 215 D CA 1.353 55.456 54.000 0.172 0.000 1.037 215 D CB -1.169 39.700 40.800 0.114 0.000 1.478 215 D HN 1.490 nan 8.370 nan 0.000 0.762 216 G N 1.322 110.122 108.800 -0.000 0.000 2.225 216 G HA2 -0.212 3.748 3.960 0.000 0.000 0.264 216 G HA3 -0.212 3.748 3.960 0.000 0.000 0.264 216 G C 0.401 175.306 174.900 0.008 0.000 1.060 216 G CA 1.549 46.641 45.100 -0.014 0.000 0.833 216 G HN 0.962 nan 8.290 nan 0.000 0.498 217 T N -2.412 112.150 114.554 0.014 0.000 2.802 217 T HA 0.507 4.857 4.350 0.000 0.000 0.305 217 T C -0.425 174.280 174.700 0.009 0.000 1.053 217 T CA -0.528 61.579 62.100 0.011 0.000 1.058 217 T CB 1.518 70.389 68.868 0.005 0.000 0.988 217 T HN -0.029 nan 8.240 nan 0.000 0.539 218 P HA -0.091 nan 4.420 nan 0.000 0.215 218 P C 1.183 178.487 177.300 0.007 0.000 1.157 218 P CA 1.090 64.194 63.100 0.008 0.000 0.874 218 P CB -0.007 31.699 31.700 0.010 0.000 0.790 219 D N -1.051 119.354 120.400 0.008 0.000 2.117 219 D HA -0.083 4.557 4.640 0.000 0.000 0.198 219 D C 2.250 178.556 176.300 0.010 0.000 0.982 219 D CA 1.653 55.658 54.000 0.008 0.000 0.828 219 D CB -1.038 39.767 40.800 0.009 0.000 0.967 219 D HN 0.141 nan 8.370 nan 0.000 0.464 220 G N 0.865 109.671 108.800 0.011 0.000 2.433 220 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 220 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 220 G C 1.533 176.437 174.900 0.007 0.000 1.186 220 G CA 0.539 45.648 45.100 0.014 0.000 0.779 220 G HN 0.280 nan 8.290 nan 0.000 0.543 221 E N 0.155 120.356 120.200 0.001 0.000 2.110 221 E HA -0.127 4.223 4.350 0.000 0.000 0.193 221 E C 2.354 178.952 176.600 -0.002 0.000 0.988 221 E CA 1.003 57.399 56.400 -0.006 0.000 0.804 221 E CB -0.093 29.600 29.700 -0.011 0.000 0.745 221 E HN 0.514 nan 8.360 nan 0.000 0.458 222 K N 1.131 121.532 120.400 0.002 0.000 2.032 222 K HA -0.180 4.140 4.320 0.000 0.000 0.209 222 K C 2.165 178.769 176.600 0.006 0.000 1.048 222 K CA 1.393 57.682 56.287 0.003 0.000 0.927 222 K CB -0.169 32.333 32.500 0.005 0.000 0.712 222 K HN 0.070 nan 8.250 nan 0.000 0.441 223 A N 0.858 123.683 122.820 0.009 0.000 1.940 223 A HA -0.104 4.216 4.320 0.000 0.000 0.219 223 A C 2.248 179.840 177.584 0.015 0.000 1.176 223 A CA 1.724 53.769 52.037 0.013 0.000 0.631 223 A CB -0.577 18.433 19.000 0.016 0.000 0.814 223 A HN 0.211 nan 8.150 nan 0.000 0.446 224 V N 0.994 120.915 119.914 0.011 0.000 2.358 224 V HA -0.227 3.893 4.120 0.000 0.000 0.246 224 V C 2.155 178.255 176.094 0.009 0.000 1.047 224 V CA 1.990 64.297 62.300 0.011 0.000 1.035 224 V CB -0.922 30.899 31.823 -0.003 0.000 0.658 224 V HN 0.568 nan 8.190 nan 0.000 0.452 225 N N 0.480 119.182 118.700 0.004 0.000 2.244 225 N HA -0.139 4.602 4.740 0.000 0.000 0.183 225 N C 1.362 176.876 175.510 0.007 0.000 1.016 225 N CA 1.382 54.434 53.050 0.003 0.000 0.866 225 N CB -0.384 38.103 38.487 -0.000 0.000 0.980 225 N HN 0.479 nan 8.380 nan 0.000 0.430 226 D N -0.233 120.173 120.400 0.009 0.000 2.347 226 D HA 0.068 4.708 4.640 0.000 0.000 0.215 226 D C 1.192 177.500 176.300 0.014 0.000 0.976 226 D CA 0.679 54.685 54.000 0.010 0.000 0.884 226 D CB -0.130 40.676 40.800 0.010 0.000 0.915 226 D HN 0.363 nan 8.370 nan 0.000 0.526 227 G N 0.872 109.683 108.800 0.018 0.000 2.136 227 G HA2 -0.357 3.603 3.960 0.000 0.000 0.242 227 G HA3 -0.357 3.603 3.960 0.000 0.000 0.242 227 G C 1.098 176.013 174.900 0.025 0.000 0.989 227 G CA 0.653 45.767 45.100 0.024 0.000 0.682 227 G HN 0.335 nan 8.290 nan 0.000 0.522 228 K N -0.915 119.500 120.400 0.024 0.000 2.121 228 K HA 0.393 4.713 4.320 0.000 0.000 0.203 228 K C 1.272 177.891 176.600 0.032 0.000 1.041 228 K CA 0.226 56.527 56.287 0.024 0.000 0.969 228 K CB 0.217 32.728 32.500 0.018 0.000 0.799 228 K HN 0.308 nan 8.250 nan 0.000 0.456 229 L N 1.419 122.663 121.223 0.035 0.000 2.281 229 L HA 0.141 4.481 4.340 0.000 0.000 0.285 229 L C 0.919 177.830 176.870 0.068 0.000 1.074 229 L CA -0.350 54.519 54.840 0.048 0.000 0.817 229 L CB 1.393 43.476 42.059 0.040 0.000 1.168 229 L HN 0.292 nan 8.230 nan 0.000 0.434 230 A N 4.341 127.221 122.820 0.100 0.000 1.933 230 A HA 0.248 4.568 4.320 0.000 0.000 0.218 230 A C 0.853 178.545 177.584 0.180 0.000 1.175 230 A CA 1.540 53.677 52.037 0.167 0.000 0.628 230 A CB -0.123 19.002 19.000 0.209 0.000 0.814 230 A HN 0.840 nan 8.150 nan 0.000 0.444 231 A N -3.808 119.082 122.820 0.118 0.000 2.515 231 A HA 0.623 4.944 4.320 0.000 0.000 0.292 231 A C -0.453 177.142 177.584 0.018 0.000 1.065 231 A CA 0.362 52.399 52.037 -0.001 0.000 0.641 231 A CB 0.176 19.085 19.000 -0.151 0.000 1.306 231 A HN 0.698 nan 8.150 nan 0.000 0.441 232 T N -0.225 114.303 114.554 -0.044 0.000 2.843 232 T HA 0.581 4.931 4.350 0.000 0.000 0.302 232 T C -1.753 172.869 174.700 -0.130 0.000 1.232 232 T CA -0.420 61.661 62.100 -0.032 0.000 1.009 232 T CB 0.942 69.799 68.868 -0.017 0.000 1.254 232 T HN 0.736 nan 8.240 nan 0.000 0.504 233 I N 3.195 123.624 120.570 -0.235 0.000 2.330 233 I HA 0.534 4.704 4.170 0.000 0.000 0.286 233 I C 0.644 176.516 176.117 -0.408 0.000 1.025 233 I CA -0.879 60.152 61.300 -0.448 0.000 1.197 233 I CB 0.341 37.757 38.000 -0.974 0.000 1.358 233 I HN 0.768 nan 8.210 nan 0.000 0.467 234 A N 7.275 129.956 122.820 -0.231 0.000 2.309 234 A HA 0.531 4.851 4.320 0.000 0.000 0.298 234 A C 0.309 177.833 177.584 -0.099 0.000 1.165 234 A CA -0.501 51.458 52.037 -0.130 0.000 0.821 234 A CB 0.626 19.576 19.000 -0.083 0.000 1.102 234 A HN 0.723 nan 8.150 nan 0.000 0.500 235 Q N 0.628 120.424 119.800 -0.007 0.000 2.317 235 Q HA 0.484 4.824 4.340 0.000 0.000 0.229 235 Q C -0.970 175.017 176.000 -0.022 0.000 0.984 235 Q CA -0.227 55.609 55.803 0.055 0.000 0.911 235 Q CB 0.993 29.884 28.738 0.255 0.000 1.217 235 Q HN 0.669 nan 8.270 nan 0.000 0.501 236 L N 2.269 123.455 121.223 -0.062 0.000 2.502 236 L HA 0.241 4.581 4.340 0.000 0.000 0.247 236 L C -1.781 174.951 176.870 -0.229 0.000 1.180 236 L CA -1.517 53.243 54.840 -0.133 0.000 0.956 236 L CB 0.846 42.853 42.059 -0.086 0.000 1.282 236 L HN 0.413 nan 8.230 nan 0.000 0.470 237 P HA -0.227 nan 4.420 nan 0.000 0.216 237 P C 1.049 178.114 177.300 -0.393 0.000 1.150 237 P CA 1.485 64.152 63.100 -0.722 0.000 0.837 237 P CB 0.188 30.952 31.700 -1.560 0.000 0.786 238 D N -0.027 120.201 120.400 -0.287 0.000 2.117 238 D HA -0.222 4.418 4.640 0.000 0.000 0.197 238 D C 1.775 177.999 176.300 -0.128 0.000 0.987 238 D CA 1.114 55.010 54.000 -0.173 0.000 0.829 238 D CB -0.612 40.108 40.800 -0.134 0.000 0.961 238 D HN 0.178 nan 8.370 nan 0.000 0.460 239 Q N 0.187 119.914 119.800 -0.122 0.000 2.167 239 Q HA -0.033 4.307 4.340 0.000 0.000 0.202 239 Q C 2.699 178.651 176.000 -0.080 0.000 0.970 239 Q CA 0.547 56.298 55.803 -0.086 0.000 0.855 239 Q CB 0.066 28.763 28.738 -0.070 0.000 0.911 239 Q HN 0.528 nan 8.270 nan 0.000 0.438 240 I N -0.126 120.388 120.570 -0.093 0.000 2.179 240 I HA -0.200 3.970 4.170 0.000 0.000 0.242 240 I C 2.345 178.427 176.117 -0.058 0.000 1.088 240 I CA 1.229 62.490 61.300 -0.065 0.000 1.357 240 I CB -0.590 37.379 38.000 -0.052 0.000 1.051 240 I HN 0.204 nan 8.210 nan 0.000 0.409 241 G N 0.449 109.207 108.800 -0.070 0.000 2.421 241 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 241 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 241 G C 1.874 176.742 174.900 -0.054 0.000 1.171 241 G CA 0.831 45.903 45.100 -0.048 0.000 0.775 241 G HN 0.480 nan 8.290 nan 0.000 0.543 242 A N 0.898 123.681 122.820 -0.062 0.000 1.865 242 A HA -0.065 4.255 4.320 0.000 0.000 0.217 242 A C 2.240 179.780 177.584 -0.074 0.000 1.191 242 A CA 2.472 54.473 52.037 -0.060 0.000 0.623 242 A CB -0.474 18.491 19.000 -0.058 0.000 0.826 242 A HN 0.333 nan 8.150 nan 0.000 0.444 243 K N -0.075 120.275 120.400 -0.083 0.000 2.103 243 K HA -0.060 4.260 4.320 0.000 0.000 0.207 243 K C 1.875 178.400 176.600 -0.126 0.000 1.048 243 K CA 1.653 57.869 56.287 -0.118 0.000 0.930 243 K CB -0.951 31.486 32.500 -0.105 0.000 0.716 243 K HN 0.361 nan 8.250 nan 0.000 0.444 244 G N -0.253 108.498 108.800 -0.082 0.000 2.421 244 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 244 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 244 G C 1.547 176.395 174.900 -0.087 0.000 1.171 244 G CA 1.027 46.088 45.100 -0.065 0.000 0.775 244 G HN 0.200 nan 8.290 nan 0.000 0.543 245 V N 0.666 120.526 119.914 -0.090 0.000 2.343 245 V HA -0.159 3.961 4.120 0.000 0.000 0.247 245 V C 2.650 178.668 176.094 -0.126 0.000 1.051 245 V CA 2.148 64.378 62.300 -0.118 0.000 1.036 245 V CB -0.247 31.523 31.823 -0.088 0.000 0.654 245 V HN 0.512 nan 8.190 nan 0.000 0.451 246 E N -0.003 120.135 120.200 -0.103 0.000 2.110 246 E HA -0.209 4.141 4.350 0.000 0.000 0.193 246 E C 2.194 178.719 176.600 -0.124 0.000 0.988 246 E CA 1.839 58.180 56.400 -0.097 0.000 0.804 246 E CB -0.053 29.581 29.700 -0.110 0.000 0.745 246 E HN 0.625 nan 8.360 nan 0.000 0.458 247 T N 0.664 115.119 114.554 -0.165 0.000 2.821 247 T HA -0.057 4.293 4.350 0.000 0.000 0.267 247 T C 1.859 176.517 174.700 -0.070 0.000 1.046 247 T CA 1.107 63.121 62.100 -0.143 0.000 1.139 247 T CB -0.187 68.600 68.868 -0.135 0.000 0.871 247 T HN 0.291 nan 8.240 nan 0.000 0.454 248 A N 1.835 124.597 122.820 -0.096 0.000 1.877 248 A HA -0.169 4.151 4.320 0.000 0.000 0.216 248 A C 2.092 179.608 177.584 -0.114 0.000 1.186 248 A CA 2.117 54.085 52.037 -0.115 0.000 0.620 248 A CB -0.908 17.979 19.000 -0.188 0.000 0.822 248 A HN 0.524 nan 8.150 nan 0.000 0.443 249 D N -0.709 119.618 120.400 -0.121 0.000 2.104 249 D HA -0.183 4.457 4.640 0.000 0.000 0.194 249 D C 1.900 178.230 176.300 0.050 0.000 0.994 249 D CA 1.860 55.869 54.000 0.015 0.000 0.830 249 D CB -0.144 40.719 40.800 0.106 0.000 0.959 249 D HN 0.407 nan 8.370 nan 0.000 0.452 250 K N -0.527 119.879 120.400 0.010 0.000 2.097 250 K HA -0.076 4.244 4.320 0.000 0.000 0.206 250 K C 2.129 178.748 176.600 0.031 0.000 1.049 250 K CA 0.925 57.224 56.287 0.020 0.000 0.933 250 K CB -0.123 32.377 32.500 -0.001 0.000 0.717 250 K HN 0.041 nan 8.250 nan 0.000 0.442 251 V N 1.351 121.279 119.914 0.024 0.000 2.343 251 V HA -0.240 3.880 4.120 0.000 0.000 0.247 251 V C 2.042 178.157 176.094 0.034 0.000 1.051 251 V CA 1.613 63.931 62.300 0.030 0.000 1.036 251 V CB -0.389 31.447 31.823 0.021 0.000 0.654 251 V HN 0.311 nan 8.190 nan 0.000 0.451 252 L N -0.622 120.626 121.223 0.041 0.000 2.275 252 L HA -0.110 4.230 4.340 0.000 0.000 0.215 252 L C 2.010 178.924 176.870 0.073 0.000 1.119 252 L CA 1.250 56.131 54.840 0.069 0.000 0.790 252 L CB -0.410 41.723 42.059 0.122 0.000 0.919 252 L HN 0.297 nan 8.230 nan 0.000 0.443 253 K N -0.029 120.410 120.400 0.066 0.000 2.437 253 K HA 0.174 4.494 4.320 0.000 0.000 0.198 253 K C 1.058 177.681 176.600 0.038 0.000 1.024 253 K CA 0.464 56.782 56.287 0.051 0.000 1.148 253 K CB 0.347 32.877 32.500 0.050 0.000 0.860 253 K HN 0.296 nan 8.250 nan 0.000 0.515 254 G N 1.592 110.414 108.800 0.037 0.000 2.147 254 G HA2 -0.238 3.722 3.960 0.000 0.000 0.244 254 G HA3 -0.238 3.722 3.960 0.000 0.000 0.244 254 G C -0.315 174.604 174.900 0.031 0.000 1.005 254 G CA -0.034 45.085 45.100 0.031 0.000 0.713 254 G HN 0.288 nan 8.290 nan 0.000 0.515 255 E N -0.163 120.059 120.200 0.036 0.000 2.283 255 E HA 0.472 4.822 4.350 0.000 0.000 0.271 255 E C 0.118 176.746 176.600 0.046 0.000 1.031 255 E CA -0.553 55.871 56.400 0.039 0.000 0.868 255 E CB 1.206 30.932 29.700 0.042 0.000 1.094 255 E HN 0.259 nan 8.360 nan 0.000 0.401 256 K N 1.021 121.450 120.400 0.048 0.000 2.211 256 K HA 0.246 4.566 4.320 0.000 0.000 0.275 256 K C -0.285 176.362 176.600 0.078 0.000 1.024 256 K CA -0.457 55.861 56.287 0.052 0.000 0.887 256 K CB 1.218 33.741 32.500 0.038 0.000 1.084 256 K HN 0.293 nan 8.250 nan 0.000 0.463 257 V N 0.290 120.263 119.914 0.098 0.000 2.834 257 V HA 0.380 4.500 4.120 0.000 0.000 0.313 257 V C -0.139 176.008 176.094 0.089 0.000 1.060 257 V CA -1.069 61.336 62.300 0.177 0.000 0.989 257 V CB 1.446 33.415 31.823 0.243 0.000 1.041 257 V HN 0.697 nan 8.190 nan 0.000 0.459 258 Q N 1.601 121.396 119.800 -0.009 0.000 2.454 258 Q HA 0.448 4.788 4.340 0.000 0.000 0.247 258 Q C 1.419 177.265 176.000 -0.256 0.000 1.028 258 Q CA 0.073 55.708 55.803 -0.280 0.000 0.910 258 Q CB 0.976 29.339 28.738 -0.625 0.000 1.276 258 Q HN 0.983 nan 8.270 nan 0.000 0.489 259 A N 1.971 124.684 122.820 -0.178 0.000 1.930 259 A HA -0.081 4.239 4.320 0.000 0.000 0.217 259 A C 0.404 177.940 177.584 -0.079 0.000 1.175 259 A CA 1.340 53.329 52.037 -0.080 0.000 0.627 259 A CB 0.217 19.192 19.000 -0.042 0.000 0.815 259 A HN 0.559 nan 8.150 nan 0.000 0.443 260 K N -2.157 118.122 120.400 -0.202 0.000 2.426 260 K HA 0.567 4.887 4.320 0.000 0.000 0.251 260 K C -1.946 174.447 176.600 -0.344 0.000 0.941 260 K CA -0.472 55.737 56.287 -0.129 0.000 0.808 260 K CB 1.929 34.425 32.500 -0.007 0.000 1.265 260 K HN 0.168 nan 8.250 nan 0.000 0.432 261 Y N 1.529 121.832 120.300 0.005 0.000 2.592 261 Y HA 0.247 4.797 4.550 0.000 0.000 0.354 261 Y C -2.354 173.539 175.900 -0.012 0.000 1.063 261 Y CA -2.378 55.720 58.100 -0.004 0.000 1.205 261 Y CB 0.888 39.339 38.460 -0.014 0.000 1.106 261 Y HN 0.358 nan 8.280 nan 0.000 0.649 262 P HA 0.012 nan 4.420 nan 0.000 0.262 262 P C -0.098 177.253 177.300 0.084 0.000 1.199 262 P CA 0.257 63.409 63.100 0.086 0.000 0.763 262 P CB 0.792 32.539 31.700 0.079 0.000 0.790 263 V N 3.852 123.805 119.914 0.065 0.000 2.649 263 V HA 0.087 4.207 4.120 0.000 0.000 0.292 263 V C 0.940 177.062 176.094 0.046 0.000 1.055 263 V CA -0.199 62.127 62.300 0.044 0.000 1.023 263 V CB 0.877 32.712 31.823 0.019 0.000 0.992 263 V HN 0.514 nan 8.190 nan 0.000 0.480 264 D N 2.567 122.984 120.400 0.028 0.000 2.361 264 D HA 0.421 5.061 4.640 0.000 0.000 0.239 264 D C -0.565 175.741 176.300 0.011 0.000 1.200 264 D CA 0.121 54.134 54.000 0.022 0.000 0.915 264 D CB 0.880 41.685 40.800 0.009 0.000 1.170 264 D HN 0.317 nan 8.370 nan 0.000 0.444 265 L N -0.899 120.323 121.223 -0.001 0.000 2.491 265 L HA 0.624 4.964 4.340 0.000 0.000 0.254 265 L C -0.764 176.071 176.870 -0.060 0.000 1.048 265 L CA -1.189 53.631 54.840 -0.033 0.000 0.855 265 L CB 0.930 42.963 42.059 -0.044 0.000 1.466 265 L HN 0.355 nan 8.230 nan 0.000 0.409 266 K N 0.421 120.766 120.400 -0.091 0.000 2.318 266 K HA 0.799 5.119 4.320 0.000 0.000 0.249 266 K C -1.235 175.287 176.600 -0.131 0.000 0.942 266 K CA -0.781 55.450 56.287 -0.094 0.000 0.808 266 K CB 2.215 34.669 32.500 -0.077 0.000 1.189 266 K HN 0.645 nan 8.250 nan 0.000 0.428 267 L N 3.271 124.418 121.223 -0.127 0.000 2.313 267 L HA 0.334 4.674 4.340 0.000 0.000 0.282 267 L C -1.287 175.478 176.870 -0.174 0.000 1.092 267 L CA -0.051 54.687 54.840 -0.171 0.000 0.831 267 L CB 1.138 43.086 42.059 -0.185 0.000 1.159 267 L HN 0.556 nan 8.230 nan 0.000 0.442 268 V N 6.856 126.662 119.914 -0.180 0.000 2.328 268 V HA 0.512 4.632 4.120 0.000 0.000 0.278 268 V C 0.080 176.072 176.094 -0.170 0.000 1.021 268 V CA -0.242 61.972 62.300 -0.144 0.000 0.838 268 V CB 1.185 32.947 31.823 -0.102 0.000 0.999 268 V HN 0.721 nan 8.190 nan 0.000 0.447 269 V N 1.942 121.758 119.914 -0.163 0.000 3.158 269 V HA 0.639 4.759 4.120 0.000 0.000 0.315 269 V C -0.049 176.010 176.094 -0.059 0.000 1.148 269 V CA -1.309 60.904 62.300 -0.145 0.000 1.042 269 V CB 1.919 33.624 31.823 -0.196 0.000 1.101 269 V HN 0.670 nan 8.190 nan 0.000 0.448 270 K N 1.393 121.783 120.400 -0.016 0.000 2.378 270 K HA 0.413 4.733 4.320 0.000 0.000 0.288 270 K C -0.545 176.054 176.600 -0.001 0.000 1.057 270 K CA 0.447 56.733 56.287 -0.001 0.000 0.971 270 K CB 0.077 32.589 32.500 0.019 0.000 0.975 270 K HN 0.871 nan 8.250 nan 0.000 0.475 271 Q N 0.000 119.795 119.800 -0.008 0.000 2.315 271 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 271 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 271 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 271 Q HN 0.000 nan 8.270 nan 0.000 0.481