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 1jea_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQSVPWGISR VQAPAAHNRG LTGSGVKVAV LDTGISXTHP DLNIRGGASF DATA SEQUENCE VPGEPSTQXD GNGHGTHVAG TIAALNNSIG VLGVAPSAEL YAVKVLGASG DATA SEQUENCE SGSVSSIAQG LEWAGNNGMH VANLSLGSPS PSATLEQAVN SATSRGVLVV DATA SEQUENCE AASGNSGAGS XXXXISYPAR YANAMAVGAT DQNNNRASFS QYGAGLDIVA DATA SEQUENCE PGVNVQSTYP GSTYASLNGT SMATPHVAGA AALVKQKNPS WSNVQIRNHL DATA SEQUENCE KNTATSLGST NLYGSGLVNA EAATR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.552 177.584 -0.053 0.000 1.274 1 A CA 0.000 52.019 52.037 -0.029 0.000 0.836 1 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 2 Q N 1.760 121.533 119.800 -0.045 0.000 2.271 2 Q HA 0.688 5.033 4.340 0.009 0.000 0.258 2 Q C -0.022 175.944 176.000 -0.056 0.000 0.936 2 Q CA -0.160 55.607 55.803 -0.061 0.000 0.909 2 Q CB 1.090 29.807 28.738 -0.035 0.000 1.253 2 Q HN 1.051 nan 8.270 nan 0.000 0.440 3 S N 1.608 117.261 115.700 -0.078 0.000 2.621 3 S HA 0.629 5.104 4.470 0.009 0.000 0.302 3 S C -0.509 174.078 174.600 -0.023 0.000 1.093 3 S CA -0.862 57.314 58.200 -0.041 0.000 1.017 3 S CB 1.774 64.950 63.200 -0.040 0.000 1.077 3 S HN 0.419 nan 8.310 nan 0.000 0.517 4 V N 2.809 122.729 119.914 0.010 0.000 2.318 4 V HA 0.364 4.489 4.120 0.009 0.000 0.271 4 V C -2.272 173.850 176.094 0.047 0.000 1.030 4 V CA -1.674 60.642 62.300 0.026 0.000 0.844 4 V CB 0.133 31.980 31.823 0.041 0.000 1.015 4 V HN 0.771 nan 8.190 nan 0.000 0.460 5 P HA -0.047 nan 4.420 nan 0.000 0.267 5 P C 1.043 178.398 177.300 0.091 0.000 1.201 5 P CA -0.176 62.959 63.100 0.059 0.000 0.775 5 P CB 0.465 32.167 31.700 0.004 0.000 0.854 6 W N 1.909 123.244 121.300 0.057 0.000 2.338 6 W HA -0.122 4.544 4.660 0.010 0.000 0.304 6 W C 1.289 177.845 176.519 0.062 0.000 1.212 6 W CA 1.545 58.919 57.345 0.048 0.000 1.264 6 W CB -1.998 27.483 29.460 0.034 0.000 1.142 6 W HN 0.410 nan 8.180 nan 0.000 0.512 7 G N 1.946 110.233 108.800 -0.854 0.000 2.443 7 G HA2 -0.178 3.787 3.960 0.009 0.000 0.219 7 G HA3 -0.178 3.787 3.960 0.009 0.000 0.219 7 G C 1.493 176.292 174.900 -0.168 0.000 1.131 7 G CA 1.156 45.775 45.100 -0.802 0.000 0.775 7 G HN 0.143 nan 8.290 nan 0.000 0.547 8 I N 2.363 122.915 120.570 -0.031 0.000 2.226 8 I HA -0.156 4.020 4.170 0.009 0.000 0.245 8 I C 3.016 179.138 176.117 0.007 0.000 1.100 8 I CA 1.891 63.207 61.300 0.025 0.000 1.374 8 I CB -1.180 36.824 38.000 0.007 0.000 1.057 8 I HN 0.349 nan 8.210 nan 0.000 0.413 9 S N 0.483 116.199 115.700 0.026 0.000 2.470 9 S HA -0.100 4.376 4.470 0.009 0.000 0.225 9 S C 2.055 176.681 174.600 0.043 0.000 1.006 9 S CA 0.244 58.465 58.200 0.035 0.000 0.934 9 S CB -0.189 63.048 63.200 0.063 0.000 0.778 9 S HN 0.231 nan 8.310 nan 0.000 0.517 10 R N 2.498 123.032 120.500 0.057 0.000 2.073 10 R HA -0.015 4.330 4.340 0.009 0.000 0.234 10 R C 2.192 178.494 176.300 0.004 0.000 1.134 10 R CA 2.017 58.162 56.100 0.074 0.000 0.952 10 R CB -1.407 28.966 30.300 0.123 0.000 0.850 10 R HN 0.521 nan 8.270 nan 0.000 0.433 11 V N -0.784 119.109 119.914 -0.034 0.000 3.510 11 V HA 0.049 4.175 4.120 0.009 0.000 0.270 11 V C 0.173 176.251 176.094 -0.027 0.000 1.201 11 V CA 1.099 63.383 62.300 -0.026 0.000 1.166 11 V CB -0.823 30.995 31.823 -0.009 0.000 0.825 11 V HN 0.566 nan 8.190 nan 0.000 0.484 12 Q N -1.146 118.635 119.800 -0.032 0.000 2.502 12 Q HA -0.282 4.063 4.340 0.009 0.000 0.273 12 Q C 1.360 177.288 176.000 -0.120 0.000 1.127 12 Q CA 0.606 56.376 55.803 -0.056 0.000 0.952 12 Q CB -2.100 26.614 28.738 -0.040 0.000 1.333 12 Q HN 0.928 nan 8.270 nan 0.000 0.494 13 A N 0.273 122.997 122.820 -0.160 0.000 1.902 13 A HA -0.095 4.230 4.320 0.009 0.000 0.217 13 A C -0.532 176.662 177.584 -0.650 0.000 1.181 13 A CA 1.766 53.583 52.037 -0.368 0.000 0.623 13 A CB -0.871 17.937 19.000 -0.320 0.000 0.818 13 A HN 0.373 nan 8.150 nan 0.000 0.443 14 P HA -0.175 nan 4.420 nan 0.000 0.216 14 P C 1.711 178.921 177.300 -0.149 0.000 1.150 14 P CA 1.954 64.909 63.100 -0.241 0.000 0.843 14 P CB -0.138 31.536 31.700 -0.044 0.000 0.787 15 A N -0.041 122.705 122.820 -0.123 0.000 1.908 15 A HA -0.183 4.143 4.320 0.009 0.000 0.218 15 A C 2.328 179.876 177.584 -0.061 0.000 1.181 15 A CA 2.366 54.364 52.037 -0.065 0.000 0.627 15 A CB -1.588 17.382 19.000 -0.050 0.000 0.818 15 A HN 0.228 nan 8.150 nan 0.000 0.445 16 A N -0.940 121.809 122.820 -0.118 0.000 1.897 16 A HA -0.099 4.226 4.320 0.009 0.000 0.215 16 A C 1.863 179.468 177.584 0.036 0.000 1.181 16 A CA 1.420 53.422 52.037 -0.058 0.000 0.620 16 A CB -0.986 17.969 19.000 -0.074 0.000 0.821 16 A HN 0.754 nan 8.150 nan 0.000 0.443 17 H N -0.333 118.735 119.070 -0.004 0.000 2.352 17 H HA -0.126 4.436 4.556 0.009 0.000 0.299 17 H C 1.572 176.896 175.328 -0.007 0.000 1.097 17 H CA 1.167 57.210 56.048 -0.007 0.000 1.311 17 H CB -0.055 29.703 29.762 -0.006 0.000 1.377 17 H HN 0.428 nan 8.280 nan 0.000 0.504 18 N N 0.449 119.213 118.700 0.106 0.000 2.573 18 N HA -0.066 4.679 4.740 0.009 0.000 0.187 18 N C 0.828 176.358 175.510 0.033 0.000 1.107 18 N CA 0.653 53.735 53.050 0.054 0.000 0.918 18 N CB 0.132 38.638 38.487 0.030 0.000 0.966 18 N HN 0.355 nan 8.380 nan 0.000 0.448 19 R N -1.138 119.382 120.500 0.033 0.000 2.432 19 R HA 0.268 4.614 4.340 0.009 0.000 0.260 19 R C 0.649 176.959 176.300 0.016 0.000 0.935 19 R CA 0.412 56.522 56.100 0.017 0.000 1.080 19 R CB 0.590 30.895 30.300 0.007 0.000 1.155 19 R HN 0.139 nan 8.270 nan 0.000 0.531 20 G N 1.380 110.196 108.800 0.027 0.000 2.175 20 G HA2 -0.245 3.720 3.960 0.009 0.000 0.244 20 G HA3 -0.245 3.720 3.960 0.009 0.000 0.244 20 G C 0.026 174.936 174.900 0.016 0.000 0.982 20 G CA -0.371 44.738 45.100 0.014 0.000 0.641 20 G HN 0.177 nan 8.290 nan 0.000 0.527 21 L N 1.895 123.144 121.223 0.042 0.000 2.255 21 L HA 0.588 4.933 4.340 0.009 0.000 0.289 21 L C 1.312 178.252 176.870 0.118 0.000 1.046 21 L CA 0.246 55.115 54.840 0.048 0.000 0.816 21 L CB 1.462 43.538 42.059 0.028 0.000 1.197 21 L HN 0.310 nan 8.230 nan 0.000 0.427 22 T N -2.829 111.756 114.554 0.050 0.000 3.087 22 T HA 0.272 4.628 4.350 0.009 0.000 0.283 22 T C 1.094 175.799 174.700 0.008 0.000 0.956 22 T CA 0.314 62.420 62.100 0.010 0.000 0.894 22 T CB 0.875 69.692 68.868 -0.085 0.000 1.160 22 T HN 0.780 nan 8.240 nan 0.000 0.532 23 G N 1.288 110.096 108.800 0.012 0.000 2.157 23 G HA2 -0.253 3.712 3.960 0.009 0.000 0.239 23 G HA3 -0.253 3.712 3.960 0.009 0.000 0.239 23 G C 0.179 175.081 174.900 0.003 0.000 0.982 23 G CA 0.003 45.109 45.100 0.010 0.000 0.650 23 G HN 0.730 nan 8.290 nan 0.000 0.527 24 S N 0.192 115.887 115.700 -0.008 0.000 2.563 24 S HA 0.417 4.893 4.470 0.009 0.000 0.294 24 S C 1.774 176.371 174.600 -0.004 0.000 1.279 24 S CA 1.779 59.975 58.200 -0.005 0.000 1.069 24 S CB 0.265 63.457 63.200 -0.015 0.000 0.828 24 S HN 2.171 nan 8.310 nan 0.000 0.497 25 G N 2.652 111.465 108.800 0.022 0.000 2.162 25 G HA2 -0.229 3.737 3.960 0.009 0.000 0.260 25 G HA3 -0.229 3.737 3.960 0.009 0.000 0.260 25 G C 0.058 174.988 174.900 0.050 0.000 0.976 25 G CA 0.217 45.340 45.100 0.038 0.000 0.655 25 G HN 0.812 nan 8.290 nan 0.000 0.533 26 V N 0.765 120.710 119.914 0.052 0.000 2.427 26 V HA 0.468 4.594 4.120 0.009 0.000 0.286 26 V C 0.464 176.724 176.094 0.276 0.000 1.034 26 V CA -0.579 61.768 62.300 0.079 0.000 0.893 26 V CB 1.655 33.469 31.823 -0.014 0.000 0.982 26 V HN 0.290 nan 8.190 nan 0.000 0.452 27 K N 3.733 124.448 120.400 0.525 0.000 2.234 27 K HA 0.685 5.011 4.320 0.009 0.000 0.277 27 K C -1.195 175.577 176.600 0.286 0.000 1.038 27 K CA -0.465 56.043 56.287 0.368 0.000 0.888 27 K CB 1.854 34.436 32.500 0.138 0.000 1.091 27 K HN 0.465 nan 8.250 nan 0.000 0.467 28 V N 2.193 122.292 119.914 0.309 0.000 2.483 28 V HA 0.444 4.570 4.120 0.009 0.000 0.297 28 V C -0.523 175.750 176.094 0.299 0.000 1.027 28 V CA -1.059 61.387 62.300 0.243 0.000 0.855 28 V CB 1.578 33.506 31.823 0.175 0.000 0.995 28 V HN 0.871 nan 8.190 nan 0.000 0.424 29 A N 4.542 127.517 122.820 0.258 0.000 2.274 29 A HA 0.771 5.097 4.320 0.009 0.000 0.309 29 A C -0.456 177.241 177.584 0.187 0.000 1.226 29 A CA -0.462 51.745 52.037 0.283 0.000 0.853 29 A CB 1.087 20.286 19.000 0.332 0.000 1.146 29 A HN 0.725 nan 8.150 nan 0.000 0.518 30 V N 4.548 124.553 119.914 0.151 0.000 2.304 30 V HA 0.179 4.305 4.120 0.009 0.000 0.269 30 V C -0.465 175.686 176.094 0.095 0.000 1.036 30 V CA -0.154 62.209 62.300 0.106 0.000 0.840 30 V CB 0.533 32.399 31.823 0.072 0.000 1.036 30 V HN 0.709 nan 8.190 nan 0.000 0.466 31 L N 5.852 127.138 121.223 0.104 0.000 2.312 31 L HA 0.503 4.849 4.340 0.009 0.000 0.287 31 L C 0.328 177.254 176.870 0.095 0.000 1.091 31 L CA 0.986 55.883 54.840 0.094 0.000 0.846 31 L CB -0.032 42.087 42.059 0.101 0.000 1.219 31 L HN 0.666 nan 8.230 nan 0.000 0.439 32 D N -0.415 120.034 120.400 0.082 0.000 3.650 32 D HA 0.123 4.769 4.640 0.009 0.000 0.341 32 D C 0.603 176.941 176.300 0.064 0.000 1.479 32 D CA 0.350 54.412 54.000 0.103 0.000 0.963 32 D CB 1.378 42.272 40.800 0.157 0.000 1.449 32 D HN 0.292 nan 8.370 nan 0.000 0.601 33 T N -0.973 113.625 114.554 0.074 0.000 3.194 33 T HA 0.494 4.850 4.350 0.009 0.000 0.251 33 T C 0.924 175.625 174.700 0.002 0.000 1.132 33 T CA 0.971 63.087 62.100 0.028 0.000 1.028 33 T CB -0.172 68.715 68.868 0.032 0.000 0.976 33 T HN 0.804 nan 8.240 nan 0.000 0.535 34 G N 0.716 109.516 108.800 -0.000 0.000 2.434 34 G HA2 0.156 4.121 3.960 0.009 0.000 0.671 34 G HA3 0.156 4.121 3.960 0.009 0.000 0.671 34 G C -1.385 173.498 174.900 -0.028 0.000 1.280 34 G CA -0.729 44.352 45.100 -0.031 0.000 0.975 34 G HN 0.544 nan 8.290 nan 0.000 0.510 35 I N 0.734 121.278 120.570 -0.044 0.000 2.512 35 I HA 0.431 4.606 4.170 0.009 0.000 0.287 35 I C 0.498 176.583 176.117 -0.053 0.000 1.069 35 I CA -0.700 60.570 61.300 -0.049 0.000 1.056 35 I CB 2.034 40.007 38.000 -0.046 0.000 1.229 35 I HN 0.535 nan 8.210 nan 0.000 0.429 39 H N 3.212 122.244 119.070 -0.064 0.000 3.085 39 H HA 0.336 4.897 4.556 0.008 0.000 0.356 39 H C -2.382 172.921 175.328 -0.042 0.000 1.178 39 H CA -1.557 54.448 56.048 -0.071 0.000 1.214 39 H CB 2.741 32.445 29.762 -0.096 0.000 1.881 39 H HN 0.330 nan 8.280 nan 0.000 0.538 40 P HA -0.048 nan 4.420 nan 0.000 0.225 40 P C 0.545 177.940 177.300 0.157 0.000 1.148 40 P CA 0.945 64.065 63.100 0.034 0.000 0.779 40 P CB 0.507 32.187 31.700 -0.033 0.000 0.780 41 D N -0.882 119.734 120.400 0.360 0.000 2.368 41 D HA 0.224 4.870 4.640 0.009 0.000 0.218 41 D C 0.138 176.499 176.300 0.102 0.000 1.112 41 D CA 0.080 54.227 54.000 0.244 0.000 0.834 41 D CB -0.093 40.916 40.800 0.348 0.000 0.953 41 D HN 0.119 nan 8.370 nan 0.000 0.505 42 L N 0.003 121.278 121.223 0.086 0.000 2.371 42 L HA 0.462 4.808 4.340 0.009 0.000 0.262 42 L C -0.462 176.406 176.870 -0.003 0.000 1.006 42 L CA -1.081 53.762 54.840 0.004 0.000 0.818 42 L CB 2.016 44.058 42.059 -0.029 0.000 1.354 42 L HN -0.291 nan 8.230 nan 0.000 0.415 43 N N 2.396 121.076 118.700 -0.033 0.000 2.682 43 N HA 0.414 5.159 4.740 0.009 0.000 0.252 43 N C -1.240 174.217 175.510 -0.088 0.000 1.081 43 N CA -0.327 52.694 53.050 -0.049 0.000 0.844 43 N CB 0.593 39.054 38.487 -0.043 0.000 1.167 43 N HN 0.456 nan 8.380 nan 0.000 0.523 44 I N 3.422 123.936 120.570 -0.093 0.000 2.337 44 I HA 0.243 4.419 4.170 0.009 0.000 0.291 44 I C 1.490 177.488 176.117 -0.198 0.000 1.046 44 I CA -0.605 60.611 61.300 -0.140 0.000 1.324 44 I CB 0.966 38.910 38.000 -0.094 0.000 1.409 44 I HN 0.228 nan 8.210 nan 0.000 0.494 45 R N 4.540 124.810 120.500 -0.384 0.000 2.240 45 R HA 0.305 4.650 4.340 0.009 0.000 0.203 45 R C 0.776 176.926 176.300 -0.250 0.000 1.011 45 R CA 0.162 56.020 56.100 -0.404 0.000 1.007 45 R CB 0.079 29.968 30.300 -0.686 0.000 0.911 45 R HN 0.918 nan 8.270 nan 0.000 0.468 46 G N -1.560 107.129 108.800 -0.184 0.000 2.344 46 G HA2 0.385 4.350 3.960 0.009 0.000 0.282 46 G HA3 0.385 4.350 3.960 0.009 0.000 0.282 46 G C -0.898 174.123 174.900 0.203 0.000 1.281 46 G CA -0.233 44.948 45.100 0.135 0.000 0.877 46 G HN 0.413 nan 8.290 nan 0.000 0.494 47 G N -1.926 107.010 108.800 0.228 0.000 2.350 47 G HA2 0.729 4.694 3.960 0.009 0.000 0.282 47 G HA3 0.729 4.694 3.960 0.009 0.000 0.282 47 G C -0.727 173.975 174.900 -0.330 0.000 1.314 47 G CA 1.115 46.149 45.100 -0.109 0.000 0.915 47 G HN 2.557 nan 8.290 nan 0.000 0.499 48 A N -1.312 121.146 122.820 -0.603 0.000 2.610 48 A HA 0.996 5.321 4.320 0.009 0.000 0.291 48 A C -0.423 176.747 177.584 -0.690 0.000 1.086 48 A CA 0.553 52.176 52.037 -0.690 0.000 0.677 48 A CB 1.279 19.639 19.000 -1.068 0.000 1.278 48 A HN 2.292 nan 8.150 nan 0.000 0.414 49 S N -0.608 114.661 115.700 -0.719 0.000 2.513 49 S HA 0.766 5.241 4.470 0.009 0.000 0.299 49 S C -1.112 173.030 174.600 -0.763 0.000 1.087 49 S CA -0.374 57.515 58.200 -0.518 0.000 1.012 49 S CB 0.512 63.547 63.200 -0.275 0.000 1.044 49 S HN 0.742 nan 8.310 nan 0.000 0.485 50 F N 2.758 122.654 119.950 -0.091 0.000 2.735 50 F HA 0.366 4.896 4.527 0.005 0.000 0.308 50 F C -0.108 175.671 175.800 -0.035 0.000 1.112 50 F CA -0.374 57.594 58.000 -0.053 0.000 1.235 50 F CB 0.996 39.970 39.000 -0.043 0.000 1.027 50 F HN 0.310 nan 8.300 nan 0.000 0.528 51 V N 3.999 123.935 119.914 0.037 0.000 2.318 51 V HA 0.291 4.416 4.120 0.009 0.000 0.271 51 V C -2.008 174.083 176.094 -0.005 0.000 1.030 51 V CA -2.001 60.311 62.300 0.020 0.000 0.844 51 V CB 0.615 32.437 31.823 -0.002 0.000 1.015 51 V HN -0.050 nan 8.190 nan 0.000 0.460 52 P HA 0.195 nan 4.420 nan 0.000 0.267 52 P C 0.959 178.253 177.300 -0.010 0.000 1.205 52 P CA 1.078 64.178 63.100 0.000 0.000 0.765 52 P CB 0.979 32.686 31.700 0.012 0.000 0.828 53 G N 2.568 111.357 108.800 -0.019 0.000 2.195 53 G HA2 -0.205 3.761 3.960 0.009 0.000 0.246 53 G HA3 -0.205 3.761 3.960 0.009 0.000 0.246 53 G C -0.128 174.756 174.900 -0.028 0.000 0.984 53 G CA -0.202 44.887 45.100 -0.020 0.000 0.633 53 G HN 0.617 nan 8.290 nan 0.000 0.525 54 E N 0.291 120.468 120.200 -0.038 0.000 3.352 54 E HA 0.222 4.577 4.350 0.009 0.000 0.254 54 E C -2.107 174.449 176.600 -0.074 0.000 1.229 54 E CA -1.467 54.904 56.400 -0.049 0.000 0.949 54 E CB 2.000 31.672 29.700 -0.047 0.000 1.373 54 E HN 0.240 nan 8.360 nan 0.000 0.392 55 P HA -0.140 nan 4.420 nan 0.000 0.226 55 P C 0.659 177.892 177.300 -0.110 0.000 1.153 55 P CA 0.872 63.914 63.100 -0.097 0.000 0.777 55 P CB 0.271 31.928 31.700 -0.072 0.000 0.794 56 S N -0.483 115.163 115.700 -0.090 0.000 2.646 56 S HA 0.301 4.776 4.470 0.009 0.000 0.276 56 S C 1.121 175.659 174.600 -0.102 0.000 1.222 56 S CA 0.027 58.173 58.200 -0.089 0.000 1.014 56 S CB 0.768 63.928 63.200 -0.066 0.000 0.991 56 S HN 0.098 nan 8.310 nan 0.000 0.533 57 T N -1.131 113.361 114.554 -0.103 0.000 3.107 57 T HA 0.171 4.526 4.350 0.009 0.000 0.249 57 T C 0.684 175.338 174.700 -0.077 0.000 1.096 57 T CA -0.236 61.800 62.100 -0.105 0.000 1.012 57 T CB -0.162 68.635 68.868 -0.119 0.000 0.977 57 T HN 0.525 nan 8.240 nan 0.000 0.527 61 G N 2.570 111.336 108.800 -0.057 0.000 2.985 61 G HA2 -0.084 3.882 3.960 0.009 0.000 0.209 61 G HA3 -0.084 3.882 3.960 0.009 0.000 0.209 61 G C 0.963 175.831 174.900 -0.052 0.000 1.165 61 G CA 0.101 45.170 45.100 -0.052 0.000 0.776 61 G HN 0.453 nan 8.290 nan 0.000 0.541 62 N N -0.169 118.498 118.700 -0.054 0.000 2.564 62 N HA 0.123 4.869 4.740 0.009 0.000 0.202 62 N C 1.712 177.176 175.510 -0.076 0.000 1.052 62 N CA 1.534 54.565 53.050 -0.031 0.000 0.872 62 N CB 0.555 39.045 38.487 0.005 0.000 1.303 62 N HN 0.304 nan 8.380 nan 0.000 0.440 63 G N 0.422 109.129 108.800 -0.155 0.000 2.238 63 G HA2 -0.250 3.716 3.960 0.009 0.000 0.217 63 G HA3 -0.250 3.716 3.960 0.009 0.000 0.217 63 G C 0.871 175.732 174.900 -0.065 0.000 0.996 63 G CA 0.473 45.333 45.100 -0.400 0.000 0.632 63 G HN 0.551 nan 8.290 nan 0.000 0.503 64 H N 1.287 120.352 119.070 -0.008 0.000 2.326 64 H HA -0.043 4.518 4.556 0.008 0.000 0.301 64 H C 2.687 178.057 175.328 0.071 0.000 1.081 64 H CA 2.682 58.768 56.048 0.063 0.000 1.334 64 H CB -0.575 29.206 29.762 0.032 0.000 1.385 64 H HN 0.415 nan 8.280 nan 0.000 0.504 65 G N -0.520 108.361 108.800 0.134 0.000 2.408 65 G HA2 -0.217 3.748 3.960 0.009 0.000 0.217 65 G HA3 -0.217 3.748 3.960 0.009 0.000 0.217 65 G C 1.781 176.675 174.900 -0.009 0.000 1.150 65 G CA 1.136 46.274 45.100 0.063 0.000 0.776 65 G HN 0.422 nan 8.290 nan 0.000 0.542 66 T N -0.153 114.379 114.554 -0.037 0.000 2.759 66 T HA -0.135 4.220 4.350 0.009 0.000 0.269 66 T C 2.009 176.666 174.700 -0.072 0.000 1.042 66 T CA 1.266 63.316 62.100 -0.082 0.000 1.140 66 T CB -0.353 68.431 68.868 -0.140 0.000 0.864 66 T HN 0.383 nan 8.240 nan 0.000 0.455 67 H N 0.663 119.691 119.070 -0.070 0.000 2.293 67 H HA -0.021 4.540 4.556 0.009 0.000 0.300 67 H C 2.313 177.585 175.328 -0.094 0.000 1.082 67 H CA 1.482 57.515 56.048 -0.026 0.000 1.308 67 H CB -0.396 29.404 29.762 0.064 0.000 1.375 67 H HN 0.157 nan 8.280 nan 0.000 0.495 68 V N 1.388 121.298 119.914 -0.007 0.000 2.287 68 V HA -0.280 3.846 4.120 0.009 0.000 0.248 68 V C 3.061 179.106 176.094 -0.082 0.000 1.053 68 V CA 1.704 63.974 62.300 -0.049 0.000 1.027 68 V CB -1.248 30.538 31.823 -0.062 0.000 0.646 68 V HN 0.574 nan 8.190 nan 0.000 0.447 69 A N 0.458 123.233 122.820 -0.074 0.000 1.908 69 A HA -0.143 4.183 4.320 0.009 0.000 0.218 69 A C 2.396 179.910 177.584 -0.117 0.000 1.181 69 A CA 2.050 54.042 52.037 -0.075 0.000 0.627 69 A CB -1.208 17.752 19.000 -0.066 0.000 0.818 69 A HN 0.560 nan 8.150 nan 0.000 0.445 70 G N -1.526 107.169 108.800 -0.175 0.000 2.443 70 G HA2 -0.083 3.882 3.960 0.009 0.000 0.219 70 G HA3 -0.083 3.882 3.960 0.009 0.000 0.219 70 G C 1.488 176.271 174.900 -0.195 0.000 1.131 70 G CA 1.517 46.499 45.100 -0.196 0.000 0.775 70 G HN 0.436 nan 8.290 nan 0.000 0.547 71 T N 1.337 115.748 114.554 -0.239 0.000 2.788 71 T HA -0.047 4.308 4.350 0.009 0.000 0.268 71 T C 2.365 176.924 174.700 -0.235 0.000 1.044 71 T CA 0.963 62.884 62.100 -0.298 0.000 1.139 71 T CB -0.106 68.531 68.868 -0.386 0.000 0.867 71 T HN 0.288 nan 8.240 nan 0.000 0.454 72 I N 0.836 121.318 120.570 -0.146 0.000 2.193 72 I HA -0.007 4.168 4.170 0.009 0.000 0.240 72 I C 1.957 178.042 176.117 -0.054 0.000 1.084 72 I CA 1.198 62.451 61.300 -0.079 0.000 1.365 72 I CB -0.077 37.907 38.000 -0.027 0.000 1.064 72 I HN 0.151 nan 8.210 nan 0.000 0.410 73 A N 0.282 123.066 122.820 -0.061 0.000 2.585 73 A HA 0.697 5.022 4.320 0.009 0.000 0.281 73 A C 0.398 177.947 177.584 -0.058 0.000 0.945 73 A CA -0.316 51.693 52.037 -0.048 0.000 1.031 73 A CB -0.338 18.642 19.000 -0.034 0.000 1.221 73 A HN 0.165 nan 8.150 nan 0.000 0.496 74 A N 0.626 123.405 122.820 -0.068 0.000 2.520 74 A HA 0.486 4.811 4.320 0.009 0.000 0.245 74 A C 0.445 178.007 177.584 -0.035 0.000 1.072 74 A CA 0.080 52.087 52.037 -0.051 0.000 0.761 74 A CB -0.242 18.732 19.000 -0.043 0.000 1.004 74 A HN 0.643 nan 8.150 nan 0.000 0.499 75 L N 1.896 123.109 121.223 -0.017 0.000 2.483 75 L HA 0.004 4.349 4.340 0.009 0.000 0.276 75 L C 0.853 177.704 176.870 -0.031 0.000 1.213 75 L CA -0.196 54.630 54.840 -0.025 0.000 0.843 75 L CB 0.098 42.155 42.059 -0.003 0.000 1.107 75 L HN 0.793 nan 8.230 nan 0.000 0.487 76 N N 2.738 121.403 118.700 -0.059 0.000 2.469 76 N HA 0.180 4.925 4.740 0.009 0.000 0.239 76 N C -0.810 174.677 175.510 -0.037 0.000 1.053 76 N CA -0.250 52.762 53.050 -0.063 0.000 0.937 76 N CB 0.004 38.418 38.487 -0.122 0.000 1.163 76 N HN 0.742 nan 8.380 nan 0.000 0.509 77 N N 0.069 118.758 118.700 -0.019 0.000 3.667 77 N HA 0.237 4.983 4.740 0.009 0.000 0.347 77 N C -0.577 174.929 175.510 -0.006 0.000 1.550 77 N CA -0.546 52.499 53.050 -0.009 0.000 0.731 77 N CB -0.105 38.383 38.487 0.001 0.000 2.741 77 N HN 0.007 nan 8.380 nan 0.000 0.555 78 S N -0.578 115.121 115.700 -0.001 0.000 2.572 78 S HA 0.399 4.875 4.470 0.009 0.000 0.228 78 S C 0.586 175.182 174.600 -0.005 0.000 0.963 78 S CA -0.529 57.669 58.200 -0.004 0.000 0.939 78 S CB -1.067 62.132 63.200 -0.002 0.000 0.804 78 S HN 0.529 nan 8.310 nan 0.000 0.480 79 I N -3.747 116.825 120.570 0.003 0.000 3.206 79 I HA 0.866 5.041 4.170 0.009 0.000 0.313 79 I C 0.862 176.958 176.117 -0.035 0.000 1.103 79 I CA -0.841 60.459 61.300 0.001 0.000 0.985 79 I CB 0.834 38.872 38.000 0.063 0.000 1.240 79 I HN 0.233 nan 8.210 nan 0.000 0.464 80 G N 1.903 110.606 108.800 -0.162 0.000 2.672 80 G HA2 -0.226 3.740 3.960 0.009 0.000 0.324 80 G HA3 -0.226 3.740 3.960 0.009 0.000 0.324 80 G C 0.232 174.927 174.900 -0.341 0.000 1.286 80 G CA 1.703 46.483 45.100 -0.535 0.000 1.004 80 G HN 1.730 nan 8.290 nan 0.000 0.548 81 V N -2.681 117.148 119.914 -0.143 0.000 3.417 81 V HA 0.941 5.067 4.120 0.009 0.000 0.297 81 V C -0.093 175.984 176.094 -0.028 0.000 1.271 81 V CA -0.073 62.180 62.300 -0.078 0.000 1.012 81 V CB 1.544 33.338 31.823 -0.049 0.000 1.241 81 V HN 1.824 nan 8.190 nan 0.000 0.477 82 L N 0.443 121.651 121.223 -0.025 0.000 2.464 82 L HA 0.911 5.256 4.340 0.009 0.000 0.266 82 L C 0.062 176.922 176.870 -0.017 0.000 0.965 82 L CA 0.381 55.214 54.840 -0.012 0.000 0.833 82 L CB 1.456 43.525 42.059 0.016 0.000 1.296 82 L HN 1.133 nan 8.230 nan 0.000 0.405 83 G N 2.509 111.296 108.800 -0.023 0.000 2.504 83 G HA2 0.453 4.419 3.960 0.009 0.000 0.288 83 G HA3 0.453 4.419 3.960 0.009 0.000 0.288 83 G C 0.684 175.618 174.900 0.056 0.000 1.182 83 G CA -0.209 44.871 45.100 -0.034 0.000 0.894 83 G HN 0.579 nan 8.290 nan 0.000 0.521 84 V N 0.875 120.803 119.914 0.023 0.000 2.343 84 V HA 0.004 4.130 4.120 0.009 0.000 0.247 84 V C 1.968 178.198 176.094 0.225 0.000 1.051 84 V CA 2.203 64.564 62.300 0.101 0.000 1.036 84 V CB -0.557 31.279 31.823 0.021 0.000 0.654 84 V HN 0.838 nan 8.190 nan 0.000 0.451 85 A N 0.411 123.294 122.820 0.104 0.000 2.938 85 A HA 0.538 4.863 4.320 0.009 0.000 0.344 85 A C -1.401 176.180 177.584 -0.007 0.000 1.142 85 A CA -1.025 51.054 52.037 0.070 0.000 0.841 85 A CB 0.363 19.396 19.000 0.054 0.000 1.083 85 A HN 0.324 nan 8.150 nan 0.000 0.479 86 P HA -0.063 nan 4.420 nan 0.000 0.228 86 P C 0.906 178.160 177.300 -0.077 0.000 1.151 86 P CA 1.159 64.198 63.100 -0.101 0.000 0.770 86 P CB 0.396 31.989 31.700 -0.178 0.000 0.786 87 S N -1.005 114.656 115.700 -0.064 0.000 2.540 87 S HA 0.330 4.805 4.470 0.009 0.000 0.218 87 S C 1.065 175.660 174.600 -0.009 0.000 0.977 87 S CA -0.308 57.868 58.200 -0.039 0.000 0.918 87 S CB -0.188 62.989 63.200 -0.037 0.000 0.806 87 S HN 0.215 nan 8.310 nan 0.000 0.496 88 A N 2.229 125.051 122.820 0.003 0.000 2.555 88 A HA 0.099 4.424 4.320 0.009 0.000 0.233 88 A C 0.163 177.771 177.584 0.040 0.000 1.060 88 A CA 0.139 52.199 52.037 0.038 0.000 0.759 88 A CB 0.080 19.110 19.000 0.049 0.000 0.995 88 A HN 0.461 nan 8.150 nan 0.000 0.506 89 E N 0.801 121.055 120.200 0.091 0.000 2.129 89 E HA 0.295 4.650 4.350 0.009 0.000 0.283 89 E C -0.966 175.677 176.600 0.071 0.000 1.080 89 E CA -0.322 56.120 56.400 0.070 0.000 0.867 89 E CB 0.809 30.635 29.700 0.210 0.000 1.056 89 E HN 0.465 nan 8.360 nan 0.000 0.404 90 L N 4.451 125.604 121.223 -0.116 0.000 2.289 90 L HA 0.308 4.653 4.340 0.009 0.000 0.285 90 L C -1.486 175.215 176.870 -0.281 0.000 1.049 90 L CA -0.376 54.421 54.840 -0.070 0.000 0.804 90 L CB 0.324 42.347 42.059 -0.059 0.000 1.195 90 L HN 0.378 nan 8.230 nan 0.000 0.428 91 Y N 3.648 124.004 120.300 0.093 0.000 2.364 91 Y HA 0.663 5.216 4.550 0.006 0.000 0.340 91 Y C 0.264 176.181 175.900 0.028 0.000 0.975 91 Y CA -0.832 57.331 58.100 0.104 0.000 1.089 91 Y CB 1.926 40.541 38.460 0.259 0.000 1.192 91 Y HN 0.679 nan 8.280 nan 0.000 0.454 92 A N 3.630 126.486 122.820 0.060 0.000 2.316 92 A HA 0.593 4.918 4.320 0.009 0.000 0.311 92 A C -0.932 176.589 177.584 -0.106 0.000 1.339 92 A CA -0.509 51.517 52.037 -0.018 0.000 0.960 92 A CB -0.397 18.573 19.000 -0.049 0.000 1.152 92 A HN 0.528 nan 8.150 nan 0.000 0.547 93 V N 4.007 123.869 119.914 -0.087 0.000 2.311 93 V HA 0.252 4.377 4.120 0.009 0.000 0.275 93 V C 0.406 176.471 176.094 -0.048 0.000 1.022 93 V CA -0.594 61.611 62.300 -0.159 0.000 0.830 93 V CB 1.009 32.763 31.823 -0.115 0.000 1.012 93 V HN 0.850 nan 8.190 nan 0.000 0.452 94 K N 4.062 124.416 120.400 -0.075 0.000 2.263 94 K HA 0.397 4.722 4.320 0.009 0.000 0.282 94 K C 0.513 177.141 176.600 0.046 0.000 1.089 94 K CA -0.185 56.084 56.287 -0.030 0.000 0.907 94 K CB 1.234 33.686 32.500 -0.080 0.000 1.148 94 K HN 0.647 nan 8.250 nan 0.000 0.470 95 V N 2.735 122.690 119.914 0.067 0.000 3.548 95 V HA 0.313 4.438 4.120 0.009 0.000 0.279 95 V C -0.263 175.861 176.094 0.050 0.000 1.446 95 V CA -0.280 62.076 62.300 0.093 0.000 1.023 95 V CB -0.054 31.824 31.823 0.091 0.000 0.820 95 V HN 0.465 nan 8.190 nan 0.000 0.438 96 L N 1.658 122.898 121.223 0.028 0.000 2.365 96 L HA 0.908 5.253 4.340 0.009 0.000 0.273 96 L C 0.773 177.640 176.870 -0.005 0.000 1.000 96 L CA -0.361 54.482 54.840 0.004 0.000 0.819 96 L CB 1.522 43.572 42.059 -0.016 0.000 1.284 96 L HN 0.177 nan 8.230 nan 0.000 0.418 97 G N 0.495 109.288 108.800 -0.011 0.000 2.588 97 G HA2 0.408 4.374 3.960 0.009 0.000 0.281 97 G HA3 0.408 4.374 3.960 0.009 0.000 0.281 97 G C 0.957 175.844 174.900 -0.021 0.000 1.236 97 G CA 0.106 45.197 45.100 -0.016 0.000 0.969 97 G HN 0.824 nan 8.290 nan 0.000 0.504 98 A N -0.220 122.587 122.820 -0.021 0.000 1.948 98 A HA -0.124 4.202 4.320 0.009 0.000 0.220 98 A C 2.649 180.222 177.584 -0.018 0.000 1.177 98 A CA 2.853 54.877 52.037 -0.021 0.000 0.636 98 A CB -0.830 18.158 19.000 -0.021 0.000 0.815 98 A HN 1.348 nan 8.150 nan 0.000 0.449 99 S N -1.817 113.872 115.700 -0.019 0.000 2.474 99 S HA 0.272 4.747 4.470 0.009 0.000 0.235 99 S C 1.577 176.159 174.600 -0.031 0.000 0.997 99 S CA 1.359 59.548 58.200 -0.019 0.000 0.949 99 S CB -0.490 62.700 63.200 -0.017 0.000 0.766 99 S HN 2.039 nan 8.310 nan 0.000 0.517 100 G N 0.538 109.312 108.800 -0.042 0.000 2.175 100 G HA2 -0.221 3.744 3.960 0.009 0.000 0.244 100 G HA3 -0.221 3.744 3.960 0.009 0.000 0.244 100 G C 0.113 174.963 174.900 -0.083 0.000 0.982 100 G CA 0.232 45.284 45.100 -0.080 0.000 0.641 100 G HN 1.494 nan 8.290 nan 0.000 0.527 101 S N -0.793 114.878 115.700 -0.049 0.000 2.607 101 S HA 0.957 5.432 4.470 0.009 0.000 0.303 101 S C 0.189 174.778 174.600 -0.019 0.000 1.086 101 S CA 0.210 58.388 58.200 -0.037 0.000 0.995 101 S CB 2.808 65.992 63.200 -0.027 0.000 1.084 101 S HN 1.785 nan 8.310 nan 0.000 0.507 102 G N 0.277 109.073 108.800 -0.008 0.000 2.788 102 G HA2 0.652 4.617 3.960 0.009 0.000 0.293 102 G HA3 0.652 4.617 3.960 0.009 0.000 0.293 102 G C -0.763 174.144 174.900 0.011 0.000 1.392 102 G CA -0.452 44.652 45.100 0.007 0.000 0.810 102 G HN 1.251 nan 8.290 nan 0.000 0.508 103 S N -1.309 114.402 115.700 0.018 0.000 2.687 103 S HA 0.445 4.920 4.470 0.009 0.000 0.283 103 S C 1.572 176.184 174.600 0.020 0.000 1.170 103 S CA 0.111 58.321 58.200 0.017 0.000 1.008 103 S CB 1.406 64.617 63.200 0.018 0.000 1.026 103 S HN 1.606 nan 8.310 nan 0.000 0.541 104 V N -0.886 119.039 119.914 0.018 0.000 2.626 104 V HA -0.055 4.071 4.120 0.009 0.000 0.252 104 V C 2.327 178.426 176.094 0.007 0.000 1.067 104 V CA 1.905 64.217 62.300 0.020 0.000 1.081 104 V CB -1.571 30.265 31.823 0.021 0.000 0.686 104 V HN 0.851 nan 8.190 nan 0.000 0.468 105 S N 0.732 116.435 115.700 0.005 0.000 2.348 105 S HA -0.191 4.284 4.470 0.009 0.000 0.221 105 S C 2.236 176.827 174.600 -0.015 0.000 1.033 105 S CA 2.110 60.307 58.200 -0.005 0.000 1.010 105 S CB -0.510 62.694 63.200 0.006 0.000 0.891 105 S HN 0.756 nan 8.310 nan 0.000 0.442 106 S N 1.095 116.805 115.700 0.016 0.000 2.368 106 S HA -0.004 4.471 4.470 0.009 0.000 0.225 106 S C 1.753 176.353 174.600 0.001 0.000 1.030 106 S CA 1.317 59.543 58.200 0.043 0.000 0.999 106 S CB -0.386 62.863 63.200 0.082 0.000 0.844 106 S HN 0.464 nan 8.310 nan 0.000 0.459 107 I N 1.689 122.265 120.570 0.010 0.000 2.252 107 I HA -0.185 3.991 4.170 0.009 0.000 0.245 107 I C 2.644 178.745 176.117 -0.028 0.000 1.102 107 I CA 1.131 62.438 61.300 0.011 0.000 1.385 107 I CB -0.447 37.575 38.000 0.037 0.000 1.064 107 I HN 0.249 nan 8.210 nan 0.000 0.414 108 A N 0.196 122.993 122.820 -0.039 0.000 1.902 108 A HA -0.236 4.089 4.320 0.009 0.000 0.217 108 A C 2.278 179.778 177.584 -0.139 0.000 1.181 108 A CA 1.439 53.440 52.037 -0.060 0.000 0.623 108 A CB -0.596 18.376 19.000 -0.047 0.000 0.818 108 A HN 0.486 nan 8.150 nan 0.000 0.443 109 Q N -0.717 118.942 119.800 -0.236 0.000 2.135 109 Q HA -0.142 4.204 4.340 0.009 0.000 0.204 109 Q C 2.155 177.704 176.000 -0.752 0.000 0.981 109 Q CA 1.265 56.761 55.803 -0.510 0.000 0.856 109 Q CB -0.455 27.861 28.738 -0.703 0.000 0.902 109 Q HN 0.688 nan 8.270 nan 0.000 0.425 110 G N 1.093 109.586 108.800 -0.512 0.000 2.408 110 G HA2 -0.188 3.777 3.960 0.009 0.000 0.217 110 G HA3 -0.188 3.777 3.960 0.009 0.000 0.217 110 G C 1.429 176.360 174.900 0.051 0.000 1.150 110 G CA 0.325 45.307 45.100 -0.197 0.000 0.776 110 G HN 0.171 nan 8.290 nan 0.000 0.542 111 L N -0.077 121.147 121.223 0.002 0.000 2.217 111 L HA 0.036 4.381 4.340 0.009 0.000 0.211 111 L C 2.837 179.722 176.870 0.026 0.000 1.107 111 L CA 0.761 55.630 54.840 0.048 0.000 0.783 111 L CB -0.228 41.843 42.059 0.019 0.000 0.919 111 L HN 0.292 nan 8.230 nan 0.000 0.442 112 E N -0.799 119.385 120.200 -0.028 0.000 2.028 112 E HA -0.277 4.078 4.350 0.009 0.000 0.191 112 E C 1.843 178.434 176.600 -0.014 0.000 0.988 112 E CA 1.556 57.930 56.400 -0.044 0.000 0.799 112 E CB -0.257 29.395 29.700 -0.081 0.000 0.755 112 E HN 0.470 nan 8.360 nan 0.000 0.447 113 W N 1.665 122.877 121.300 -0.146 0.000 2.318 113 W HA -0.286 4.378 4.660 0.006 0.000 0.313 113 W C 2.380 178.882 176.519 -0.029 0.000 1.221 113 W CA 2.393 59.719 57.345 -0.033 0.000 1.266 113 W CB -0.274 29.235 29.460 0.081 0.000 1.150 113 W HN 0.056 nan 8.180 nan 0.000 0.496 114 A N 0.510 123.463 122.820 0.222 0.000 1.877 114 A HA -0.064 4.261 4.320 0.009 0.000 0.216 114 A C 2.226 179.688 177.584 -0.204 0.000 1.186 114 A CA 2.071 54.131 52.037 0.038 0.000 0.620 114 A CB -1.731 17.384 19.000 0.193 0.000 0.822 114 A HN 0.442 nan 8.150 nan 0.000 0.443 115 G N -0.056 108.668 108.800 -0.126 0.000 2.422 115 G HA2 -0.249 3.717 3.960 0.009 0.000 0.218 115 G HA3 -0.249 3.717 3.960 0.009 0.000 0.218 115 G C 1.303 176.078 174.900 -0.209 0.000 1.146 115 G CA 1.038 46.056 45.100 -0.138 0.000 0.769 115 G HN 0.551 nan 8.290 nan 0.000 0.547 116 N N 0.997 119.538 118.700 -0.265 0.000 2.396 116 N HA -0.034 4.711 4.740 0.009 0.000 0.180 116 N C 0.939 176.205 175.510 -0.408 0.000 1.028 116 N CA 0.675 53.553 53.050 -0.288 0.000 0.893 116 N CB -0.192 38.143 38.487 -0.254 0.000 0.967 116 N HN 0.322 nan 8.380 nan 0.000 0.440 117 N N -0.432 117.900 118.700 -0.613 0.000 2.238 117 N HA 0.214 4.959 4.740 0.009 0.000 0.222 117 N C 0.398 175.591 175.510 -0.528 0.000 1.133 117 N CA 0.182 52.816 53.050 -0.693 0.000 0.854 117 N CB 0.743 38.483 38.487 -1.245 0.000 1.041 117 N HN 0.107 nan 8.380 nan 0.000 0.510 118 G N 0.994 109.552 108.800 -0.403 0.000 2.273 118 G HA2 -0.290 3.675 3.960 0.009 0.000 0.280 118 G HA3 -0.290 3.675 3.960 0.009 0.000 0.280 118 G C -0.031 174.576 174.900 -0.489 0.000 1.047 118 G CA -0.112 44.768 45.100 -0.366 0.000 0.869 118 G HN 0.106 nan 8.290 nan 0.000 0.502 119 M N -0.265 119.092 119.600 -0.405 0.000 2.219 119 M HA 0.247 4.732 4.480 0.009 0.000 0.353 119 M C 1.444 177.581 176.300 -0.272 0.000 1.304 119 M CA 0.323 55.442 55.300 -0.301 0.000 1.115 119 M CB 0.128 32.663 32.600 -0.108 0.000 1.664 119 M HN 0.364 nan 8.290 nan 0.000 0.459 120 H N 0.956 120.034 119.070 0.015 0.000 2.448 120 H HA 0.195 4.758 4.556 0.011 0.000 0.292 120 H C 0.004 175.365 175.328 0.055 0.000 1.035 120 H CA 0.492 56.561 56.048 0.034 0.000 1.349 120 H CB 0.499 30.287 29.762 0.044 0.000 1.425 120 H HN 0.391 nan 8.280 nan 0.000 0.539 121 V N 0.190 120.207 119.914 0.172 0.000 2.760 121 V HA 0.693 4.819 4.120 0.009 0.000 0.309 121 V C -0.713 175.458 176.094 0.130 0.000 1.077 121 V CA -1.075 61.310 62.300 0.141 0.000 0.910 121 V CB 1.937 33.845 31.823 0.142 0.000 1.008 121 V HN 0.275 nan 8.190 nan 0.000 0.424 122 A N 2.922 125.813 122.820 0.118 0.000 2.330 122 A HA 0.767 5.093 4.320 0.009 0.000 0.313 122 A C -0.609 177.043 177.584 0.114 0.000 1.124 122 A CA -0.590 51.521 52.037 0.123 0.000 0.774 122 A CB 0.831 19.899 19.000 0.114 0.000 1.198 122 A HN 0.876 nan 8.150 nan 0.000 0.465 123 N N 2.121 120.890 118.700 0.116 0.000 2.469 123 N HA 0.559 5.305 4.740 0.009 0.000 0.253 123 N C -1.056 174.519 175.510 0.108 0.000 0.970 123 N CA -0.336 52.777 53.050 0.105 0.000 0.940 123 N CB 0.530 39.073 38.487 0.094 0.000 1.128 123 N HN 0.531 nan 8.380 nan 0.000 0.503 124 L N 2.737 124.024 121.223 0.107 0.000 2.445 124 L HA 0.366 4.711 4.340 0.009 0.000 0.252 124 L C -0.132 176.808 176.870 0.116 0.000 1.105 124 L CA -0.558 54.347 54.840 0.109 0.000 0.943 124 L CB 1.073 43.193 42.059 0.103 0.000 1.277 124 L HN 0.469 nan 8.230 nan 0.000 0.465 125 S N 4.284 120.070 115.700 0.143 0.000 4.120 125 S HA 0.484 4.959 4.470 0.009 0.000 0.196 125 S C -0.093 174.616 174.600 0.181 0.000 1.447 125 S CA -0.339 57.970 58.200 0.182 0.000 0.939 125 S CB -0.558 62.778 63.200 0.227 0.000 1.496 125 S HN 0.479 nan 8.310 nan 0.000 0.460 126 L N -1.915 119.374 121.223 0.110 0.000 2.838 126 L HA 1.077 5.423 4.340 0.009 0.000 0.266 126 L C -0.353 176.551 176.870 0.056 0.000 1.040 126 L CA -0.831 54.045 54.840 0.061 0.000 0.906 126 L CB 0.871 42.958 42.059 0.047 0.000 1.501 126 L HN 0.179 nan 8.230 nan 0.000 0.407 127 G N -0.966 107.859 108.800 0.041 0.000 2.356 127 G HA2 0.589 4.554 3.960 0.009 0.000 0.294 127 G HA3 0.589 4.554 3.960 0.009 0.000 0.294 127 G C -2.047 172.883 174.900 0.050 0.000 1.423 127 G CA -0.017 45.113 45.100 0.050 0.000 0.806 127 G HN 0.957 nan 8.290 nan 0.000 0.527 128 S N -0.486 115.260 115.700 0.077 0.000 2.541 128 S HA 0.777 5.253 4.470 0.009 0.000 0.271 128 S C -2.064 172.620 174.600 0.140 0.000 1.133 128 S CA -0.971 57.280 58.200 0.086 0.000 0.876 128 S CB 2.464 65.714 63.200 0.082 0.000 1.105 128 S HN 0.382 nan 8.310 nan 0.000 0.470 129 P HA 0.118 nan 4.420 nan 0.000 0.227 129 P C 0.096 177.535 177.300 0.231 0.000 1.161 129 P CA 0.277 63.457 63.100 0.134 0.000 0.788 129 P CB 0.058 31.794 31.700 0.061 0.000 0.822 130 S N 1.762 117.534 115.700 0.120 0.000 2.525 130 S HA 0.431 4.907 4.470 0.009 0.000 0.278 130 S C -2.316 172.110 174.600 -0.290 0.000 1.234 130 S CA -1.130 57.047 58.200 -0.039 0.000 1.058 130 S CB 0.667 63.844 63.200 -0.038 0.000 0.983 130 S HN 0.080 nan 8.310 nan 0.000 0.495 131 P HA 0.290 nan 4.420 nan 0.000 0.276 131 P C -0.979 176.157 177.300 -0.274 0.000 1.244 131 P CA -0.527 62.018 63.100 -0.925 0.000 0.801 131 P CB 0.799 31.869 31.700 -1.049 0.000 1.006 132 S N 0.206 115.868 115.700 -0.064 0.000 2.733 132 S HA 0.532 5.008 4.470 0.009 0.000 0.294 132 S C 0.938 175.543 174.600 0.008 0.000 1.149 132 S CA -0.247 57.951 58.200 -0.002 0.000 1.034 132 S CB 0.711 63.930 63.200 0.032 0.000 1.015 132 S HN 0.418 nan 8.310 nan 0.000 0.486 133 A N 4.110 126.912 122.820 -0.031 0.000 1.933 133 A HA 0.011 4.337 4.320 0.009 0.000 0.218 133 A C 2.076 179.619 177.584 -0.069 0.000 1.175 133 A CA 2.363 54.365 52.037 -0.059 0.000 0.628 133 A CB -1.373 17.598 19.000 -0.048 0.000 0.814 133 A HN 0.794 nan 8.150 nan 0.000 0.444 134 T N 0.056 114.585 114.554 -0.042 0.000 2.684 134 T HA -0.158 4.198 4.350 0.009 0.000 0.267 134 T C 1.867 176.544 174.700 -0.039 0.000 1.036 134 T CA 1.679 63.756 62.100 -0.037 0.000 1.148 134 T CB -0.401 68.454 68.868 -0.020 0.000 0.863 134 T HN 0.411 nan 8.240 nan 0.000 0.436 135 L N 1.348 122.565 121.223 -0.009 0.000 2.017 135 L HA -0.026 4.320 4.340 0.009 0.000 0.208 135 L C 2.420 179.265 176.870 -0.042 0.000 1.073 135 L CA 2.049 56.906 54.840 0.029 0.000 0.745 135 L CB -0.698 41.438 42.059 0.128 0.000 0.894 135 L HN 0.270 nan 8.230 nan 0.000 0.432 136 E N -0.684 119.399 120.200 -0.194 0.000 2.085 136 E HA -0.330 4.025 4.350 0.009 0.000 0.194 136 E C 2.069 178.480 176.600 -0.314 0.000 0.994 136 E CA 1.639 57.696 56.400 -0.572 0.000 0.801 136 E CB -0.129 29.040 29.700 -0.884 0.000 0.743 136 E HN 0.865 nan 8.360 nan 0.000 0.453 137 Q N -0.001 119.686 119.800 -0.188 0.000 2.119 137 Q HA -0.070 4.275 4.340 0.009 0.000 0.201 137 Q C 2.098 178.046 176.000 -0.086 0.000 0.972 137 Q CA 1.552 57.283 55.803 -0.120 0.000 0.847 137 Q CB -0.351 28.335 28.738 -0.087 0.000 0.903 137 Q HN 0.216 nan 8.270 nan 0.000 0.433 138 A N 1.075 123.852 122.820 -0.072 0.000 1.898 138 A HA -0.074 4.251 4.320 0.009 0.000 0.216 138 A C 2.381 179.947 177.584 -0.029 0.000 1.181 138 A CA 1.329 53.339 52.037 -0.045 0.000 0.620 138 A CB -0.802 18.178 19.000 -0.034 0.000 0.819 138 A HN 0.239 nan 8.150 nan 0.000 0.442 139 V N 0.830 120.724 119.914 -0.033 0.000 2.261 139 V HA -0.320 3.805 4.120 0.009 0.000 0.246 139 V C 2.202 178.286 176.094 -0.016 0.000 1.047 139 V CA 2.409 64.708 62.300 -0.001 0.000 1.015 139 V CB -1.078 30.758 31.823 0.022 0.000 0.642 139 V HN 0.664 nan 8.190 nan 0.000 0.446 140 N N -0.504 118.162 118.700 -0.057 0.000 2.166 140 N HA -0.174 4.571 4.740 0.009 0.000 0.186 140 N C 2.053 177.543 175.510 -0.032 0.000 1.019 140 N CA 1.301 54.324 53.050 -0.045 0.000 0.856 140 N CB -0.158 38.285 38.487 -0.072 0.000 0.993 140 N HN 0.381 nan 8.380 nan 0.000 0.426 141 S N 0.701 116.378 115.700 -0.038 0.000 2.345 141 S HA -0.073 4.403 4.470 0.009 0.000 0.220 141 S C 2.072 176.656 174.600 -0.027 0.000 1.031 141 S CA 1.174 59.354 58.200 -0.034 0.000 0.996 141 S CB -0.277 62.899 63.200 -0.041 0.000 0.882 141 S HN 0.393 nan 8.310 nan 0.000 0.445 142 A N 0.553 123.361 122.820 -0.020 0.000 1.908 142 A HA -0.096 4.230 4.320 0.009 0.000 0.218 142 A C 2.345 179.927 177.584 -0.004 0.000 1.181 142 A CA 2.381 54.410 52.037 -0.013 0.000 0.627 142 A CB -1.594 17.410 19.000 0.007 0.000 0.818 142 A HN 0.606 nan 8.150 nan 0.000 0.445 143 T N 0.617 115.174 114.554 0.005 0.000 2.746 143 T HA -0.141 4.215 4.350 0.009 0.000 0.267 143 T C 2.162 176.865 174.700 0.005 0.000 1.039 143 T CA 1.941 64.049 62.100 0.014 0.000 1.142 143 T CB -0.435 68.445 68.868 0.020 0.000 0.866 143 T HN 0.791 nan 8.240 nan 0.000 0.444 144 S N 0.869 116.565 115.700 -0.007 0.000 2.561 144 S HA 0.082 4.557 4.470 0.009 0.000 0.225 144 S C 1.700 176.292 174.600 -0.014 0.000 0.977 144 S CA 0.091 58.286 58.200 -0.009 0.000 0.926 144 S CB -0.153 63.039 63.200 -0.013 0.000 0.769 144 S HN 0.175 nan 8.310 nan 0.000 0.533 145 R N 0.983 121.470 120.500 -0.021 0.000 2.320 145 R HA 0.239 4.585 4.340 0.009 0.000 0.211 145 R C 1.451 177.734 176.300 -0.028 0.000 0.931 145 R CA 0.514 56.593 56.100 -0.035 0.000 1.071 145 R CB -0.752 29.513 30.300 -0.058 0.000 1.025 145 R HN 0.654 nan 8.270 nan 0.000 0.495 146 G N 0.716 109.514 108.800 -0.002 0.000 2.136 146 G HA2 -0.250 3.715 3.960 0.009 0.000 0.242 146 G HA3 -0.250 3.715 3.960 0.009 0.000 0.242 146 G C 0.097 175.019 174.900 0.037 0.000 0.989 146 G CA 0.253 45.367 45.100 0.025 0.000 0.682 146 G HN 0.147 nan 8.290 nan 0.000 0.522 147 V N 0.881 120.808 119.914 0.022 0.000 2.509 147 V HA 0.616 4.741 4.120 0.009 0.000 0.284 147 V C 0.658 176.792 176.094 0.065 0.000 1.047 147 V CA -0.729 61.595 62.300 0.039 0.000 0.952 147 V CB 1.695 33.529 31.823 0.018 0.000 0.988 147 V HN 0.462 nan 8.190 nan 0.000 0.469 148 L N 6.731 128.008 121.223 0.090 0.000 2.260 148 L HA 0.471 4.816 4.340 0.009 0.000 0.289 148 L C -0.214 176.711 176.870 0.092 0.000 1.057 148 L CA 0.380 55.276 54.840 0.093 0.000 0.811 148 L CB 1.168 43.292 42.059 0.109 0.000 1.184 148 L HN 0.450 nan 8.230 nan 0.000 0.429 149 V N 6.370 126.335 119.914 0.085 0.000 2.383 149 V HA 0.390 4.515 4.120 0.009 0.000 0.275 149 V C -0.084 176.065 176.094 0.092 0.000 1.036 149 V CA -0.581 61.773 62.300 0.090 0.000 0.889 149 V CB 1.302 33.177 31.823 0.088 0.000 0.985 149 V HN 0.536 nan 8.190 nan 0.000 0.459 150 V N 4.546 124.517 119.914 0.094 0.000 2.384 150 V HA 0.858 4.984 4.120 0.009 0.000 0.287 150 V C 0.299 176.448 176.094 0.091 0.000 1.020 150 V CA -0.320 62.035 62.300 0.090 0.000 0.850 150 V CB 1.363 33.242 31.823 0.092 0.000 0.987 150 V HN 1.001 nan 8.190 nan 0.000 0.436 151 A N 3.780 126.650 122.820 0.083 0.000 2.413 151 A HA 0.961 5.287 4.320 0.009 0.000 0.307 151 A C -0.004 177.622 177.584 0.071 0.000 1.087 151 A CA -0.400 51.685 52.037 0.080 0.000 0.750 151 A CB 1.622 20.668 19.000 0.078 0.000 1.296 151 A HN 1.302 nan 8.150 nan 0.000 0.423 152 A N 0.601 123.468 122.820 0.078 0.000 2.425 152 A HA 0.480 4.806 4.320 0.009 0.000 0.249 152 A C 1.355 178.970 177.584 0.051 0.000 1.084 152 A CA 0.359 52.445 52.037 0.082 0.000 0.781 152 A CB -0.051 19.011 19.000 0.103 0.000 1.019 152 A HN 1.932 nan 8.150 nan 0.000 0.490 153 S N 1.763 117.496 115.700 0.054 0.000 2.461 153 S HA 0.421 4.896 4.470 0.009 0.000 0.228 153 S C 1.020 175.628 174.600 0.014 0.000 1.005 153 S CA 0.672 58.878 58.200 0.011 0.000 0.942 153 S CB -0.695 62.516 63.200 0.017 0.000 0.776 153 S HN 2.656 nan 8.310 nan 0.000 0.514 154 G N 0.887 109.726 108.800 0.065 0.000 2.497 154 G HA2 -0.038 3.928 3.960 0.009 0.000 0.686 154 G HA3 -0.038 3.928 3.960 0.009 0.000 0.686 154 G C -0.734 174.247 174.900 0.135 0.000 1.288 154 G CA -0.421 44.721 45.100 0.069 0.000 0.899 154 G HN 0.172 nan 8.290 nan 0.000 0.608 155 N N 0.069 118.840 118.700 0.118 0.000 2.275 155 N HA 0.159 4.905 4.740 0.009 0.000 0.236 155 N C 1.984 177.587 175.510 0.155 0.000 1.154 155 N CA 0.684 53.847 53.050 0.188 0.000 0.866 155 N CB 1.021 39.521 38.487 0.023 0.000 1.093 155 N HN 0.821 nan 8.380 nan 0.000 0.515 156 S N -0.459 115.301 115.700 0.100 0.000 2.436 156 S HA 0.075 4.550 4.470 0.009 0.000 0.228 156 S C 1.626 176.280 174.600 0.090 0.000 1.014 156 S CA 1.074 59.316 58.200 0.069 0.000 0.950 156 S CB -0.082 63.133 63.200 0.026 0.000 0.784 156 S HN 0.363 nan 8.310 nan 0.000 0.504 157 G N 0.787 109.657 108.800 0.116 0.000 2.176 157 G HA2 -0.100 3.865 3.960 0.009 0.000 0.253 157 G HA3 -0.100 3.865 3.960 0.009 0.000 0.253 157 G C 0.274 175.238 174.900 0.107 0.000 0.979 157 G CA 0.102 45.283 45.100 0.135 0.000 0.641 157 G HN 1.301 nan 8.290 nan 0.000 0.530 158 A N 0.198 123.013 122.820 -0.009 0.000 2.351 158 A HA 0.662 4.987 4.320 0.009 0.000 0.257 158 A C 1.497 178.790 177.584 -0.485 0.000 1.087 158 A CA 0.955 52.910 52.037 -0.137 0.000 0.798 158 A CB 0.581 19.515 19.000 -0.111 0.000 1.033 158 A HN 1.609 nan 8.150 nan 0.000 0.488 159 G N 0.225 108.636 108.800 -0.648 0.000 3.374 159 G HA2 0.397 4.363 3.960 0.009 0.000 0.252 159 G HA3 0.397 4.363 3.960 0.009 0.000 0.252 159 G C 0.444 174.964 174.900 -0.633 0.000 1.326 159 G CA 0.765 45.161 45.100 -1.174 0.000 1.133 159 G HN 1.384 nan 8.290 nan 0.000 0.528 166 S N 1.207 116.759 115.700 -0.247 0.000 2.624 166 S HA 0.537 5.012 4.470 0.009 0.000 0.263 166 S C -1.032 173.303 174.600 -0.441 0.000 1.287 166 S CA -0.121 57.936 58.200 -0.238 0.000 0.990 166 S CB 0.377 63.533 63.200 -0.073 0.000 0.950 166 S HN 0.438 nan 8.310 nan 0.000 0.561 167 Y N 1.535 121.748 120.300 -0.145 0.000 2.361 167 Y HA 0.332 4.887 4.550 0.008 0.000 0.332 167 Y C -1.359 174.503 175.900 -0.063 0.000 1.101 167 Y CA -2.007 55.956 58.100 -0.227 0.000 1.137 167 Y CB 0.980 39.285 38.460 -0.257 0.000 1.207 167 Y HN 0.468 nan 8.280 nan 0.000 0.463 168 P HA 0.008 nan 4.420 nan 0.000 0.249 168 P C 0.857 178.153 177.300 -0.007 0.000 1.229 168 P CA 0.832 64.024 63.100 0.154 0.000 0.788 168 P CB 0.206 32.097 31.700 0.318 0.000 1.072 169 A N 1.254 124.031 122.820 -0.071 0.000 1.986 169 A HA -0.229 4.097 4.320 0.009 0.000 0.220 169 A C 2.456 179.942 177.584 -0.164 0.000 1.171 169 A CA 1.851 53.842 52.037 -0.075 0.000 0.640 169 A CB -1.135 17.826 19.000 -0.064 0.000 0.811 169 A HN 0.061 nan 8.150 nan 0.000 0.451 170 R N -0.944 119.307 120.500 -0.414 0.000 2.127 170 R HA -0.111 4.235 4.340 0.009 0.000 0.238 170 R C -0.217 175.941 176.300 -0.238 0.000 1.134 170 R CA 0.620 56.427 56.100 -0.489 0.000 0.975 170 R CB -0.916 28.779 30.300 -1.009 0.000 0.865 170 R HN 0.458 nan 8.270 nan 0.000 0.447 171 Y N 0.122 120.436 120.300 0.024 0.000 2.712 171 Y HA 0.012 4.568 4.550 0.009 0.000 0.333 171 Y C 1.629 177.553 175.900 0.040 0.000 1.225 171 Y CA -0.196 57.950 58.100 0.076 0.000 1.499 171 Y CB 0.031 38.555 38.460 0.107 0.000 1.288 171 Y HN 0.155 nan 8.280 nan 0.000 0.575 172 A N 3.082 126.037 122.820 0.225 0.000 1.986 172 A HA -0.277 4.048 4.320 0.009 0.000 0.220 172 A C 1.821 179.468 177.584 0.104 0.000 1.171 172 A CA 2.170 54.281 52.037 0.123 0.000 0.640 172 A CB -0.681 18.378 19.000 0.098 0.000 0.811 172 A HN 0.950 nan 8.150 nan 0.000 0.451 173 N N -0.822 117.951 118.700 0.121 0.000 2.467 173 N HA 0.285 5.030 4.740 0.009 0.000 0.184 173 N C 0.280 175.850 175.510 0.100 0.000 1.106 173 N CA 0.122 53.224 53.050 0.088 0.000 0.892 173 N CB 0.045 38.566 38.487 0.057 0.000 0.969 173 N HN 0.492 nan 8.380 nan 0.000 0.454 174 A N 0.798 123.695 122.820 0.129 0.000 2.306 174 A HA 0.423 4.749 4.320 0.009 0.000 0.314 174 A C -0.299 177.335 177.584 0.083 0.000 1.164 174 A CA -0.460 51.645 52.037 0.113 0.000 0.822 174 A CB 0.610 19.693 19.000 0.138 0.000 1.130 174 A HN 0.192 nan 8.150 nan 0.000 0.496 175 M N 3.476 123.122 119.600 0.077 0.000 2.135 175 M HA 0.499 4.985 4.480 0.009 0.000 0.345 175 M C 0.120 176.456 176.300 0.060 0.000 1.340 175 M CA -0.182 55.158 55.300 0.067 0.000 1.162 175 M CB 0.244 32.888 32.600 0.073 0.000 1.570 175 M HN 0.760 nan 8.290 nan 0.000 0.454 176 A N 5.584 128.430 122.820 0.043 0.000 2.354 176 A HA 0.576 4.901 4.320 0.009 0.000 0.281 176 A C -0.710 176.900 177.584 0.045 0.000 1.174 176 A CA -0.563 51.492 52.037 0.030 0.000 0.828 176 A CB 0.197 19.194 19.000 -0.004 0.000 1.099 176 A HN 0.681 nan 8.150 nan 0.000 0.516 177 V N 2.835 122.782 119.914 0.055 0.000 2.448 177 V HA 0.700 4.826 4.120 0.009 0.000 0.295 177 V C 0.841 176.980 176.094 0.076 0.000 1.025 177 V CA -0.105 62.237 62.300 0.069 0.000 0.859 177 V CB 1.382 33.254 31.823 0.082 0.000 0.988 177 V HN 1.097 nan 8.190 nan 0.000 0.431 178 G N 2.450 111.295 108.800 0.075 0.000 2.552 178 G HA2 0.782 4.747 3.960 0.009 0.000 0.324 178 G HA3 0.782 4.747 3.960 0.009 0.000 0.324 178 G C -0.730 174.218 174.900 0.079 0.000 1.217 178 G CA -0.425 44.722 45.100 0.078 0.000 0.989 178 G HN 1.104 nan 8.290 nan 0.000 0.490 179 A N 0.013 122.871 122.820 0.064 0.000 2.342 179 A HA 0.846 5.172 4.320 0.009 0.000 0.323 179 A C 0.357 177.940 177.584 -0.001 0.000 1.125 179 A CA -0.226 51.844 52.037 0.056 0.000 0.785 179 A CB 1.235 20.320 19.000 0.142 0.000 1.221 179 A HN 1.286 nan 8.150 nan 0.000 0.463 180 T N -0.691 113.896 114.554 0.055 0.000 2.949 180 T HA 0.709 5.064 4.350 0.009 0.000 0.287 180 T C -0.382 174.418 174.700 0.167 0.000 1.034 180 T CA -0.400 61.757 62.100 0.094 0.000 1.018 180 T CB 1.470 70.412 68.868 0.124 0.000 1.135 180 T HN 0.729 nan 8.240 nan 0.000 0.532 181 D N -0.034 120.455 120.400 0.149 0.000 2.588 181 D HA 0.255 4.901 4.640 0.009 0.000 0.268 181 D C 0.867 177.233 176.300 0.109 0.000 1.176 181 D CA -0.756 53.339 54.000 0.158 0.000 1.080 181 D CB 0.471 41.290 40.800 0.032 0.000 1.186 181 D HN 0.427 nan 8.370 nan 0.000 0.619 182 Q N -0.776 118.873 119.800 -0.252 0.000 2.436 182 Q HA 0.095 4.440 4.340 0.009 0.000 0.209 182 Q C 0.815 176.681 176.000 -0.223 0.000 0.965 182 Q CA 0.849 56.310 55.803 -0.569 0.000 0.910 182 Q CB -0.248 27.966 28.738 -0.872 0.000 0.980 182 Q HN 0.364 nan 8.270 nan 0.000 0.491 183 N N 0.491 119.118 118.700 -0.121 0.000 2.412 183 N HA -0.002 4.743 4.740 0.009 0.000 0.184 183 N C -0.376 175.110 175.510 -0.040 0.000 1.101 183 N CA 0.194 53.200 53.050 -0.074 0.000 0.881 183 N CB 0.316 38.767 38.487 -0.061 0.000 0.969 183 N HN 0.140 nan 8.380 nan 0.000 0.459 184 N N 0.909 119.606 118.700 -0.005 0.000 2.780 184 N HA -0.147 4.598 4.740 0.009 0.000 0.248 184 N C -1.135 174.359 175.510 -0.026 0.000 1.102 184 N CA 0.545 53.589 53.050 -0.011 0.000 0.697 184 N CB -1.542 36.912 38.487 -0.054 0.000 1.028 184 N HN 0.333 nan 8.380 nan 0.000 0.554 185 N N 0.442 119.164 118.700 0.037 0.000 2.404 185 N HA 0.252 4.997 4.740 0.009 0.000 0.297 185 N C 0.331 175.936 175.510 0.159 0.000 1.163 185 N CA -0.553 52.560 53.050 0.106 0.000 0.864 185 N CB 1.429 39.940 38.487 0.041 0.000 1.247 185 N HN 0.194 nan 8.380 nan 0.000 0.510 186 R N 0.715 121.330 120.500 0.190 0.000 2.442 186 R HA 0.310 4.655 4.340 0.009 0.000 0.291 186 R C -0.239 175.967 176.300 -0.157 0.000 1.069 186 R CA -0.384 55.695 56.100 -0.035 0.000 1.022 186 R CB 0.263 30.359 30.300 -0.339 0.000 0.976 186 R HN 0.621 nan 8.270 nan 0.000 0.443 187 A N 3.211 125.868 122.820 -0.272 0.000 2.477 187 A HA 0.073 4.399 4.320 0.009 0.000 0.246 187 A C 1.353 178.606 177.584 -0.551 0.000 1.078 187 A CA 0.269 52.003 52.037 -0.505 0.000 0.770 187 A CB 0.444 18.915 19.000 -0.883 0.000 1.011 187 A HN 1.033 nan 8.150 nan 0.000 0.494 188 S N 1.751 117.238 115.700 -0.355 0.000 2.400 188 S HA -0.242 4.233 4.470 0.009 0.000 0.232 188 S C 1.256 175.805 174.600 -0.084 0.000 1.025 188 S CA 1.905 60.012 58.200 -0.156 0.000 0.993 188 S CB -0.830 62.355 63.200 -0.025 0.000 0.808 188 S HN 1.127 nan 8.310 nan 0.000 0.478 189 F N 1.839 121.818 119.950 0.048 0.000 2.710 189 F HA 0.451 4.984 4.527 0.009 0.000 0.298 189 F C 1.010 176.848 175.800 0.063 0.000 1.137 189 F CA -0.403 57.627 58.000 0.051 0.000 1.444 189 F CB -0.969 38.058 39.000 0.045 0.000 1.111 189 F HN 0.121 nan 8.300 nan 0.000 0.580 190 S N 1.576 117.212 115.700 -0.106 0.000 2.488 190 S HA 0.105 4.581 4.470 0.009 0.000 0.278 190 S C 0.094 174.781 174.600 0.145 0.000 1.259 190 S CA -0.477 57.751 58.200 0.046 0.000 1.061 190 S CB 0.052 63.163 63.200 -0.147 0.000 0.910 190 S HN 0.478 nan 8.310 nan 0.000 0.491 191 Q N 2.685 122.567 119.800 0.137 0.000 2.392 191 Q HA 0.376 4.722 4.340 0.009 0.000 0.262 191 Q C -0.550 175.501 176.000 0.085 0.000 1.003 191 Q CA 0.128 55.963 55.803 0.054 0.000 0.888 191 Q CB 0.626 29.346 28.738 -0.030 0.000 1.260 191 Q HN 0.813 nan 8.270 nan 0.000 0.435 192 Y N -1.253 119.000 120.300 -0.078 0.000 2.896 192 Y HA 0.831 5.386 4.550 0.009 0.000 0.317 192 Y C 0.131 175.979 175.900 -0.086 0.000 1.444 192 Y CA -0.422 57.619 58.100 -0.098 0.000 1.084 192 Y CB 0.512 38.881 38.460 -0.151 0.000 1.382 192 Y HN 0.786 nan 8.280 nan 0.000 0.471 193 G N 0.022 108.851 108.800 0.047 0.000 2.384 193 G HA2 0.417 4.383 3.960 0.009 0.000 0.204 193 G HA3 0.417 4.383 3.960 0.009 0.000 0.204 193 G C -0.898 173.986 174.900 -0.027 0.000 1.237 193 G CA -0.274 44.796 45.100 -0.050 0.000 1.060 193 G HN 1.609 nan 8.290 nan 0.000 0.514 194 A N -0.309 122.480 122.820 -0.051 0.000 2.520 194 A HA 0.643 4.968 4.320 0.009 0.000 0.245 194 A C 1.876 179.423 177.584 -0.061 0.000 1.072 194 A CA 2.335 54.349 52.037 -0.039 0.000 0.761 194 A CB -0.233 18.743 19.000 -0.039 0.000 1.004 194 A HN 2.929 nan 8.150 nan 0.000 0.499 195 G N 0.899 109.678 108.800 -0.035 0.000 2.213 195 G HA2 -0.129 3.836 3.960 0.009 0.000 0.226 195 G HA3 -0.129 3.836 3.960 0.009 0.000 0.226 195 G C 0.170 175.056 174.900 -0.023 0.000 0.992 195 G CA 0.140 45.218 45.100 -0.037 0.000 0.632 195 G HN 1.556 nan 8.290 nan 0.000 0.511 196 L N 1.978 123.192 121.223 -0.015 0.000 2.477 196 L HA 0.453 4.799 4.340 0.009 0.000 0.272 196 L C 0.892 177.779 176.870 0.029 0.000 1.157 196 L CA 0.852 55.698 54.840 0.009 0.000 0.889 196 L CB 0.524 42.598 42.059 0.026 0.000 1.158 196 L HN 0.204 nan 8.230 nan 0.000 0.473 197 D N 4.914 125.336 120.400 0.036 0.000 2.394 197 D HA 0.231 4.876 4.640 0.009 0.000 0.226 197 D C 0.263 176.594 176.300 0.053 0.000 0.990 197 D CA 0.735 54.761 54.000 0.043 0.000 0.902 197 D CB 1.087 41.914 40.800 0.044 0.000 1.038 197 D HN 0.483 nan 8.370 nan 0.000 0.499 198 I N 0.000 120.606 120.570 0.060 0.000 3.033 198 I HA 0.151 4.326 4.170 0.009 0.000 0.306 198 I C -1.888 174.274 176.117 0.075 0.000 1.473 198 I CA -0.878 60.462 61.300 0.066 0.000 0.951 198 I CB 2.294 40.326 38.000 0.054 0.000 1.338 198 I HN -0.214 nan 8.210 nan 0.000 0.518 199 V N 1.353 121.315 119.914 0.079 0.000 3.102 199 V HA 1.090 5.215 4.120 0.009 0.000 0.312 199 V C -0.809 175.304 176.094 0.032 0.000 1.135 199 V CA 0.002 62.349 62.300 0.079 0.000 1.022 199 V CB 1.402 33.312 31.823 0.145 0.000 1.056 199 V HN 1.224 nan 8.190 nan 0.000 0.436 200 A N 1.906 124.725 122.820 -0.001 0.000 2.599 200 A HA 0.957 5.282 4.320 0.009 0.000 0.290 200 A C -3.339 174.138 177.584 -0.178 0.000 1.101 200 A CA -1.596 50.371 52.037 -0.116 0.000 0.674 200 A CB 1.401 20.335 19.000 -0.111 0.000 1.277 200 A HN 0.719 nan 8.150 nan 0.000 0.419 201 P HA 0.290 nan 4.420 nan 0.000 0.264 201 P C 0.647 177.787 177.300 -0.266 0.000 1.193 201 P CA 1.012 63.840 63.100 -0.453 0.000 0.763 201 P CB 0.680 31.738 31.700 -1.070 0.000 0.810 202 G N 1.754 110.584 108.800 0.050 0.000 4.213 202 G HA2 0.254 4.219 3.960 0.009 0.000 0.274 202 G HA3 0.254 4.219 3.960 0.009 0.000 0.274 202 G C -0.599 174.522 174.900 0.368 0.000 1.033 202 G CA 0.064 45.289 45.100 0.208 0.000 0.822 202 G HN 0.393 nan 8.290 nan 0.000 0.432 203 V N 0.891 121.056 119.914 0.418 0.000 2.495 203 V HA 0.359 4.484 4.120 0.009 0.000 0.298 203 V C 0.239 176.637 176.094 0.506 0.000 1.031 203 V CA -0.781 61.789 62.300 0.450 0.000 0.871 203 V CB 0.974 33.032 31.823 0.392 0.000 0.988 203 V HN 0.558 nan 8.190 nan 0.000 0.432 204 N N 1.749 120.657 118.700 0.346 0.000 2.714 204 N HA -0.140 4.605 4.740 0.009 0.000 0.253 204 N C -0.500 175.240 175.510 0.384 0.000 1.024 204 N CA -0.002 53.246 53.050 0.330 0.000 0.726 204 N CB -0.572 38.115 38.487 0.334 0.000 0.908 204 N HN 0.433 nan 8.380 nan 0.000 0.542 205 V N 1.021 121.098 119.914 0.271 0.000 2.385 205 V HA 0.122 4.247 4.120 0.009 0.000 0.269 205 V C 0.651 176.912 176.094 0.279 0.000 1.043 205 V CA -0.182 62.251 62.300 0.222 0.000 0.906 205 V CB 1.519 33.475 31.823 0.222 0.000 0.995 205 V HN 0.284 nan 8.190 nan 0.000 0.467 206 Q N 3.230 123.140 119.800 0.184 0.000 2.267 206 Q HA 0.570 4.915 4.340 0.009 0.000 0.255 206 Q C -0.247 175.763 176.000 0.016 0.000 0.923 206 Q CA 0.114 56.014 55.803 0.160 0.000 0.925 206 Q CB 1.280 30.093 28.738 0.126 0.000 1.195 206 Q HN 0.840 nan 8.270 nan 0.000 0.417 207 S N 1.230 116.896 115.700 -0.057 0.000 2.727 207 S HA 0.405 4.881 4.470 0.009 0.000 0.278 207 S C -1.235 173.328 174.600 -0.062 0.000 1.186 207 S CA -0.388 57.647 58.200 -0.275 0.000 0.836 207 S CB 1.086 63.720 63.200 -0.942 0.000 1.186 207 S HN 0.745 nan 8.310 nan 0.000 0.499 208 T N 0.761 115.213 114.554 -0.170 0.000 2.930 208 T HA 0.504 4.860 4.350 0.009 0.000 0.306 208 T C -0.862 173.770 174.700 -0.113 0.000 1.045 208 T CA 0.166 62.035 62.100 -0.386 0.000 1.134 208 T CB 0.301 68.730 68.868 -0.733 0.000 0.961 208 T HN 0.534 nan 8.240 nan 0.000 0.545 209 Y N 2.397 122.553 120.300 -0.239 0.000 2.544 209 Y HA 0.463 5.019 4.550 0.010 0.000 0.342 209 Y C -2.748 173.176 175.900 0.041 0.000 1.062 209 Y CA -2.510 55.570 58.100 -0.034 0.000 1.023 209 Y CB 2.221 40.696 38.460 0.025 0.000 1.308 209 Y HN 0.524 nan 8.280 nan 0.000 0.457 210 P HA 0.226 nan 4.420 nan 0.000 0.267 210 P C -0.007 177.266 177.300 -0.045 0.000 1.200 210 P CA 1.812 64.822 63.100 -0.150 0.000 0.772 210 P CB 0.544 32.085 31.700 -0.265 0.000 0.855 211 G N 1.412 110.183 108.800 -0.048 0.000 2.165 211 G HA2 -0.221 3.744 3.960 0.009 0.000 0.226 211 G HA3 -0.221 3.744 3.960 0.009 0.000 0.226 211 G C 0.238 175.081 174.900 -0.095 0.000 1.035 211 G CA 0.032 45.105 45.100 -0.046 0.000 0.744 211 G HN 0.572 nan 8.290 nan 0.000 0.501 212 S N -1.696 113.875 115.700 -0.215 0.000 3.559 212 S HA -0.165 4.310 4.470 0.009 0.000 0.369 212 S C 0.660 175.051 174.600 -0.348 0.000 0.987 212 S CA 2.113 60.000 58.200 -0.522 0.000 1.187 212 S CB -1.513 61.452 63.200 -0.392 0.000 0.914 212 S HN 1.905 nan 8.310 nan 0.000 0.480 213 T N -0.897 113.549 114.554 -0.180 0.000 2.645 213 T HA 0.770 5.125 4.350 0.009 0.000 0.273 213 T C -1.616 172.800 174.700 -0.473 0.000 0.960 213 T CA -0.565 61.424 62.100 -0.184 0.000 1.051 213 T CB 0.877 69.778 68.868 0.055 0.000 1.366 213 T HN 0.207 nan 8.240 nan 0.000 0.536 214 Y N -0.237 120.188 120.300 0.209 0.000 2.477 214 Y HA 0.759 5.315 4.550 0.009 0.000 0.347 214 Y C 0.076 176.010 175.900 0.057 0.000 0.981 214 Y CA -0.896 57.285 58.100 0.135 0.000 1.033 214 Y CB 2.283 40.796 38.460 0.089 0.000 1.245 214 Y HN 0.851 nan 8.280 nan 0.000 0.455 215 A N 0.917 123.818 122.820 0.135 0.000 2.574 215 A HA 0.795 5.120 4.320 0.009 0.000 0.297 215 A C -1.340 176.313 177.584 0.114 0.000 1.062 215 A CA -0.845 51.156 52.037 -0.060 0.000 0.686 215 A CB 1.339 19.959 19.000 -0.633 0.000 1.285 215 A HN 0.531 nan 8.150 nan 0.000 0.403 216 S N 0.786 116.513 115.700 0.045 0.000 2.462 216 S HA 0.772 5.247 4.470 0.009 0.000 0.294 216 S C -0.421 174.162 174.600 -0.028 0.000 1.144 216 S CA -0.339 57.927 58.200 0.110 0.000 1.088 216 S CB 0.485 63.750 63.200 0.108 0.000 1.009 216 S HN 0.535 nan 8.310 nan 0.000 0.484 217 L N 2.504 123.690 121.223 -0.061 0.000 2.341 217 L HA 0.635 4.980 4.340 0.009 0.000 0.254 217 L C -0.744 176.106 176.870 -0.033 0.000 1.040 217 L CA -1.132 53.603 54.840 -0.175 0.000 0.837 217 L CB 1.729 43.496 42.059 -0.486 0.000 1.425 217 L HN 0.447 nan 8.230 nan 0.000 0.414 218 N N 0.328 118.990 118.700 -0.064 0.000 2.284 218 N HA 0.815 5.560 4.740 0.009 0.000 0.300 218 N C -0.505 174.884 175.510 -0.202 0.000 1.047 218 N CA -0.279 52.755 53.050 -0.026 0.000 0.821 218 N CB 2.442 40.888 38.487 -0.069 0.000 1.337 218 N HN 0.853 nan 8.380 nan 0.000 0.482 219 G N -0.919 107.846 108.800 -0.057 0.000 2.350 219 G HA2 -0.009 3.957 3.960 0.009 0.000 0.304 219 G HA3 -0.009 3.957 3.960 0.009 0.000 0.304 219 G C 0.420 175.478 174.900 0.264 0.000 1.421 219 G CA -0.046 44.981 45.100 -0.122 0.000 0.934 219 G HN 0.418 nan 8.290 nan 0.000 0.632 220 T N -2.076 112.650 114.554 0.287 0.000 3.035 220 T HA 0.058 4.414 4.350 0.009 0.000 0.268 220 T C 2.259 177.063 174.700 0.173 0.000 1.109 220 T CA 2.186 64.433 62.100 0.245 0.000 1.119 220 T CB -0.013 68.989 68.868 0.222 0.000 0.900 220 T HN 0.490 nan 8.240 nan 0.000 0.503 221 S N 1.102 116.894 115.700 0.153 0.000 2.399 221 S HA 0.063 4.538 4.470 0.009 0.000 0.231 221 S C 1.768 176.432 174.600 0.108 0.000 1.022 221 S CA 1.165 59.454 58.200 0.147 0.000 0.983 221 S CB -0.364 62.964 63.200 0.213 0.000 0.803 221 S HN 0.380 nan 8.310 nan 0.000 0.480 222 M N 0.643 120.320 119.600 0.129 0.000 2.394 222 M HA 0.252 4.738 4.480 0.009 0.000 0.266 222 M C 2.113 178.565 176.300 0.253 0.000 1.098 222 M CA 0.762 56.164 55.300 0.170 0.000 1.149 222 M CB -0.565 32.141 32.600 0.178 0.000 1.369 222 M HN 0.283 nan 8.290 nan 0.000 0.450 223 A N -0.534 122.415 122.820 0.214 0.000 1.872 223 A HA -0.117 4.208 4.320 0.009 0.000 0.214 223 A C 2.211 179.925 177.584 0.217 0.000 1.187 223 A CA 2.111 54.259 52.037 0.186 0.000 0.614 223 A CB -1.276 17.794 19.000 0.118 0.000 0.826 223 A HN 0.432 nan 8.150 nan 0.000 0.442 224 T N 1.214 115.865 114.554 0.162 0.000 2.620 224 T HA -0.146 4.210 4.350 0.009 0.000 0.267 224 T C -0.262 174.513 174.700 0.124 0.000 1.044 224 T CA 2.032 64.210 62.100 0.130 0.000 1.161 224 T CB -1.456 67.480 68.868 0.114 0.000 0.862 224 T HN 0.515 nan 8.240 nan 0.000 0.438 225 P HA -0.088 nan 4.420 nan 0.000 0.222 225 P C 0.734 178.032 177.300 -0.003 0.000 1.147 225 P CA 1.361 64.476 63.100 0.025 0.000 0.790 225 P CB -0.201 31.477 31.700 -0.037 0.000 0.780 226 H N -0.711 118.359 119.070 -0.000 0.000 2.389 226 H HA -0.047 4.514 4.556 0.009 0.000 0.299 226 H C 2.025 177.358 175.328 0.007 0.000 1.081 226 H CA 1.107 57.145 56.048 -0.016 0.000 1.345 226 H CB -1.144 28.588 29.762 -0.050 0.000 1.393 226 H HN -0.097 nan 8.280 nan 0.000 0.520 227 V N 0.717 120.723 119.914 0.153 0.000 2.307 227 V HA -0.228 3.897 4.120 0.009 0.000 0.245 227 V C 2.608 178.756 176.094 0.090 0.000 1.045 227 V CA 1.564 63.926 62.300 0.104 0.000 1.024 227 V CB -1.064 30.816 31.823 0.094 0.000 0.651 227 V HN 0.575 nan 8.190 nan 0.000 0.449 228 A N 0.670 123.541 122.820 0.086 0.000 1.948 228 A HA -0.158 4.168 4.320 0.009 0.000 0.220 228 A C 2.387 180.015 177.584 0.073 0.000 1.177 228 A CA 2.157 54.243 52.037 0.081 0.000 0.636 228 A CB -1.195 17.851 19.000 0.078 0.000 0.815 228 A HN 0.545 nan 8.150 nan 0.000 0.449 229 G N -0.762 108.072 108.800 0.056 0.000 2.404 229 G HA2 0.054 4.020 3.960 0.009 0.000 0.215 229 G HA3 0.054 4.020 3.960 0.009 0.000 0.215 229 G C 1.769 176.704 174.900 0.060 0.000 1.174 229 G CA 1.320 46.449 45.100 0.048 0.000 0.780 229 G HN 0.812 nan 8.290 nan 0.000 0.537 230 A N 1.271 124.129 122.820 0.064 0.000 1.908 230 A HA 0.192 4.517 4.320 0.009 0.000 0.218 230 A C 2.805 180.432 177.584 0.071 0.000 1.181 230 A CA 2.382 54.456 52.037 0.062 0.000 0.627 230 A CB -0.803 18.235 19.000 0.063 0.000 0.818 230 A HN 0.807 nan 8.150 nan 0.000 0.445 231 A N -0.271 122.598 122.820 0.082 0.000 1.933 231 A HA 0.169 4.494 4.320 0.009 0.000 0.218 231 A C 2.478 180.105 177.584 0.071 0.000 1.175 231 A CA 2.026 54.119 52.037 0.094 0.000 0.628 231 A CB -0.932 18.131 19.000 0.105 0.000 0.814 231 A HN 1.077 nan 8.150 nan 0.000 0.444 232 A N -0.237 122.620 122.820 0.062 0.000 1.930 232 A HA 0.014 4.339 4.320 0.009 0.000 0.217 232 A C 2.135 179.726 177.584 0.012 0.000 1.175 232 A CA 1.351 53.411 52.037 0.039 0.000 0.627 232 A CB -0.553 18.480 19.000 0.055 0.000 0.815 232 A HN 0.479 nan 8.150 nan 0.000 0.443 233 L N -0.644 120.595 121.223 0.027 0.000 2.017 233 L HA -0.176 4.170 4.340 0.009 0.000 0.208 233 L C 2.518 179.373 176.870 -0.026 0.000 1.073 233 L CA 1.270 56.119 54.840 0.015 0.000 0.745 233 L CB -0.721 41.360 42.059 0.036 0.000 0.894 233 L HN 0.239 nan 8.230 nan 0.000 0.432 234 V N 0.064 119.971 119.914 -0.011 0.000 2.358 234 V HA -0.269 3.856 4.120 0.009 0.000 0.246 234 V C 2.553 178.549 176.094 -0.163 0.000 1.047 234 V CA 1.949 64.210 62.300 -0.064 0.000 1.035 234 V CB -0.488 31.378 31.823 0.072 0.000 0.658 234 V HN 0.393 nan 8.190 nan 0.000 0.452 235 K N 0.411 120.759 120.400 -0.086 0.000 2.097 235 K HA -0.233 4.092 4.320 0.009 0.000 0.206 235 K C 2.225 178.718 176.600 -0.179 0.000 1.049 235 K CA 1.784 57.996 56.287 -0.126 0.000 0.933 235 K CB -0.354 32.086 32.500 -0.099 0.000 0.717 235 K HN 0.525 nan 8.250 nan 0.000 0.442 236 Q N 0.155 119.873 119.800 -0.137 0.000 2.079 236 Q HA -0.207 4.138 4.340 0.009 0.000 0.200 236 Q C 1.859 177.764 176.000 -0.158 0.000 0.974 236 Q CA 1.796 57.523 55.803 -0.127 0.000 0.840 236 Q CB -0.072 28.621 28.738 -0.076 0.000 0.898 236 Q HN 0.246 nan 8.270 nan 0.000 0.430 237 K N 0.385 120.672 120.400 -0.189 0.000 2.148 237 K HA -0.046 4.280 4.320 0.009 0.000 0.204 237 K C 0.023 176.402 176.600 -0.368 0.000 1.050 237 K CA 1.143 57.289 56.287 -0.236 0.000 0.942 237 K CB 0.360 32.723 32.500 -0.228 0.000 0.724 237 K HN 0.125 nan 8.250 nan 0.000 0.446 238 N N 1.032 119.417 118.700 -0.526 0.000 2.844 238 N HA 0.148 4.893 4.740 0.009 0.000 0.268 238 N C -2.442 172.804 175.510 -0.439 0.000 1.574 238 N CA -1.229 51.363 53.050 -0.764 0.000 0.838 238 N CB 1.599 38.917 38.487 -1.948 0.000 1.177 238 N HN 0.104 nan 8.380 nan 0.000 0.495 239 P HA -0.124 nan 4.420 nan 0.000 0.221 239 P C 1.253 178.521 177.300 -0.053 0.000 1.145 239 P CA 1.187 64.203 63.100 -0.140 0.000 0.795 239 P CB 0.249 31.881 31.700 -0.114 0.000 0.775 240 S N -3.901 111.791 115.700 -0.013 0.000 2.558 240 S HA -0.003 4.472 4.470 0.009 0.000 0.217 240 S C 0.483 175.239 174.600 0.260 0.000 0.975 240 S CA -0.527 57.738 58.200 0.109 0.000 0.912 240 S CB -0.797 62.480 63.200 0.128 0.000 0.776 240 S HN -0.035 nan 8.310 nan 0.000 0.526 241 W N 4.028 125.312 121.300 -0.027 0.000 2.170 241 W HA 0.556 5.221 4.660 0.008 0.000 0.336 241 W C 1.037 177.556 176.519 0.001 0.000 1.283 241 W CA -1.611 55.722 57.345 -0.019 0.000 1.224 241 W CB 0.221 29.660 29.460 -0.034 0.000 1.132 241 W HN 0.288 nan 8.180 nan 0.000 0.571 242 S N 1.654 117.481 115.700 0.212 0.000 2.681 242 S HA 0.117 4.593 4.470 0.009 0.000 0.270 242 S C 1.235 175.917 174.600 0.136 0.000 1.209 242 S CA -0.155 58.123 58.200 0.130 0.000 0.988 242 S CB 0.742 63.978 63.200 0.061 0.000 1.006 242 S HN 0.503 nan 8.310 nan 0.000 0.558 243 N N 1.095 119.859 118.700 0.107 0.000 2.061 243 N HA -0.168 4.578 4.740 0.009 0.000 0.193 243 N C 1.498 177.061 175.510 0.089 0.000 1.030 243 N CA 1.898 55.010 53.050 0.104 0.000 0.856 243 N CB -1.603 36.935 38.487 0.085 0.000 1.023 243 N HN 0.407 nan 8.380 nan 0.000 0.424 244 V N 1.004 120.950 119.914 0.053 0.000 2.343 244 V HA -0.231 3.894 4.120 0.009 0.000 0.247 244 V C 2.627 178.724 176.094 0.006 0.000 1.051 244 V CA 1.912 64.228 62.300 0.027 0.000 1.036 244 V CB -0.899 30.925 31.823 0.002 0.000 0.654 244 V HN 0.329 nan 8.190 nan 0.000 0.451 245 Q N -0.551 119.230 119.800 -0.032 0.000 2.124 245 Q HA -0.141 4.205 4.340 0.009 0.000 0.202 245 Q C 2.256 178.278 176.000 0.036 0.000 0.977 245 Q CA 1.738 57.443 55.803 -0.165 0.000 0.850 245 Q CB -0.222 28.247 28.738 -0.449 0.000 0.901 245 Q HN 0.597 nan 8.270 nan 0.000 0.429 246 I N 0.213 120.914 120.570 0.219 0.000 2.202 246 I HA -0.284 3.891 4.170 0.009 0.000 0.242 246 I C 2.643 178.901 176.117 0.235 0.000 1.091 246 I CA 1.069 62.567 61.300 0.331 0.000 1.368 246 I CB -0.304 37.854 38.000 0.264 0.000 1.058 246 I HN 0.161 nan 8.210 nan 0.000 0.410 247 R N 1.211 121.802 120.500 0.151 0.000 2.103 247 R HA -0.207 4.138 4.340 0.009 0.000 0.242 247 R C 2.055 178.414 176.300 0.098 0.000 1.142 247 R CA 1.999 58.166 56.100 0.111 0.000 0.960 247 R CB -0.186 30.163 30.300 0.082 0.000 0.858 247 R HN 0.388 nan 8.270 nan 0.000 0.439 248 N N -0.332 118.416 118.700 0.081 0.000 2.216 248 N HA -0.161 4.584 4.740 0.009 0.000 0.183 248 N C 1.621 177.193 175.510 0.103 0.000 1.017 248 N CA 1.194 54.279 53.050 0.059 0.000 0.861 248 N CB -0.469 38.025 38.487 0.012 0.000 0.986 248 N HN 0.398 nan 8.380 nan 0.000 0.428 249 H N 1.169 120.271 119.070 0.054 0.000 2.389 249 H HA 0.133 4.695 4.556 0.009 0.000 0.299 249 H C 2.103 177.498 175.328 0.110 0.000 1.081 249 H CA 1.009 57.125 56.048 0.114 0.000 1.345 249 H CB -0.199 29.742 29.762 0.298 0.000 1.393 249 H HN 0.066 nan 8.280 nan 0.000 0.520 250 L N 0.065 121.351 121.223 0.106 0.000 2.012 250 L HA -0.212 4.134 4.340 0.009 0.000 0.210 250 L C 2.441 179.305 176.870 -0.011 0.000 1.073 250 L CA 1.758 56.619 54.840 0.034 0.000 0.748 250 L CB -0.351 41.761 42.059 0.089 0.000 0.891 250 L HN 0.299 nan 8.230 nan 0.000 0.431 251 K N -0.298 120.110 120.400 0.013 0.000 2.057 251 K HA -0.142 4.184 4.320 0.009 0.000 0.207 251 K C 1.893 178.483 176.600 -0.017 0.000 1.049 251 K CA 1.395 57.686 56.287 0.008 0.000 0.931 251 K CB -0.176 32.339 32.500 0.024 0.000 0.714 251 K HN 0.260 nan 8.250 nan 0.000 0.440 252 N N 0.233 118.914 118.700 -0.032 0.000 2.188 252 N HA -0.109 4.636 4.740 0.009 0.000 0.184 252 N C 1.686 177.143 175.510 -0.088 0.000 1.018 252 N CA 1.732 54.755 53.050 -0.045 0.000 0.858 252 N CB -0.312 38.160 38.487 -0.025 0.000 0.989 252 N HN 0.350 nan 8.380 nan 0.000 0.426 253 T N -2.701 111.759 114.554 -0.156 0.000 3.086 253 T HA 0.500 4.855 4.350 0.009 0.000 0.250 253 T C 0.682 175.331 174.700 -0.085 0.000 1.074 253 T CA -0.356 61.653 62.100 -0.151 0.000 0.988 253 T CB -0.002 68.706 68.868 -0.268 0.000 0.988 253 T HN 0.149 nan 8.240 nan 0.000 0.530 254 A N 1.493 124.278 122.820 -0.058 0.000 2.406 254 A HA 0.512 4.838 4.320 0.009 0.000 0.243 254 A C 0.506 178.067 177.584 -0.040 0.000 1.082 254 A CA -0.273 51.742 52.037 -0.037 0.000 0.786 254 A CB -0.072 18.918 19.000 -0.017 0.000 1.029 254 A HN 0.382 nan 8.150 nan 0.000 0.495 255 T N 1.802 116.330 114.554 -0.044 0.000 2.743 255 T HA 0.324 4.679 4.350 0.009 0.000 0.293 255 T C 0.558 175.213 174.700 -0.075 0.000 0.945 255 T CA 0.146 62.213 62.100 -0.055 0.000 1.030 255 T CB 0.618 69.451 68.868 -0.058 0.000 0.912 255 T HN 0.766 nan 8.240 nan 0.000 0.483 256 S N 2.947 118.605 115.700 -0.069 0.000 2.552 256 S HA 0.128 4.604 4.470 0.009 0.000 0.289 256 S C 0.893 175.394 174.600 -0.165 0.000 1.304 256 S CA -0.299 57.850 58.200 -0.085 0.000 1.063 256 S CB -0.067 63.098 63.200 -0.058 0.000 0.848 256 S HN 0.640 nan 8.310 nan 0.000 0.499 257 L N 4.439 125.490 121.223 -0.286 0.000 2.966 257 L HA 0.425 4.771 4.340 0.009 0.000 0.262 257 L C 0.996 177.547 176.870 -0.532 0.000 1.165 257 L CA 0.125 54.644 54.840 -0.534 0.000 0.978 257 L CB -0.204 41.269 42.059 -0.976 0.000 1.337 257 L HN 0.942 nan 8.230 nan 0.000 0.563 258 G N -0.259 108.418 108.800 -0.205 0.000 2.315 258 G HA2 -0.132 3.834 3.960 0.009 0.000 0.296 258 G HA3 -0.132 3.834 3.960 0.009 0.000 0.296 258 G C -0.614 174.407 174.900 0.200 0.000 1.289 258 G CA -0.304 44.813 45.100 0.028 0.000 0.996 258 G HN -0.107 nan 8.290 nan 0.000 0.487 259 S N -0.570 115.250 115.700 0.200 0.000 2.691 259 S HA 0.192 4.667 4.470 0.009 0.000 0.320 259 S C 2.080 176.775 174.600 0.160 0.000 1.241 259 S CA 1.851 60.128 58.200 0.129 0.000 1.028 259 S CB 0.225 63.455 63.200 0.049 0.000 0.726 259 S HN 2.148 nan 8.310 nan 0.000 0.488 260 T N 1.644 116.253 114.554 0.093 0.000 3.088 260 T HA -0.003 4.352 4.350 0.009 0.000 0.259 260 T C 1.659 176.395 174.700 0.060 0.000 1.122 260 T CA 0.960 63.113 62.100 0.089 0.000 1.095 260 T CB -0.362 68.544 68.868 0.063 0.000 0.930 260 T HN 0.741 nan 8.240 nan 0.000 0.508 261 N N 0.992 119.718 118.700 0.043 0.000 2.188 261 N HA -0.034 4.711 4.740 0.009 0.000 0.184 261 N C 1.779 177.327 175.510 0.062 0.000 1.018 261 N CA 0.974 54.063 53.050 0.066 0.000 0.858 261 N CB -0.117 38.411 38.487 0.068 0.000 0.989 261 N HN 0.439 nan 8.380 nan 0.000 0.426 262 L N -0.917 120.209 121.223 -0.161 0.000 2.253 262 L HA 0.009 4.355 4.340 0.009 0.000 0.205 262 L C 0.905 177.426 176.870 -0.581 0.000 1.078 262 L CA 0.612 55.120 54.840 -0.553 0.000 0.805 262 L CB -0.042 41.448 42.059 -0.948 0.000 0.963 262 L HN 0.175 nan 8.230 nan 0.000 0.459 263 Y N -0.856 119.429 120.300 -0.025 0.000 2.527 263 Y HA 0.399 4.955 4.550 0.009 0.000 0.247 263 Y C 1.547 177.449 175.900 0.004 0.000 1.138 263 Y CA 0.069 58.160 58.100 -0.015 0.000 1.228 263 Y CB 0.062 38.503 38.460 -0.031 0.000 1.252 263 Y HN 0.163 nan 8.280 nan 0.000 0.531 264 G N 0.641 109.517 108.800 0.125 0.000 2.596 264 G HA2 -0.397 3.568 3.960 0.009 0.000 0.295 264 G HA3 -0.397 3.568 3.960 0.009 0.000 0.295 264 G C 1.429 176.386 174.900 0.095 0.000 1.240 264 G CA 0.598 45.751 45.100 0.089 0.000 0.985 264 G HN 0.229 nan 8.290 nan 0.000 0.555 265 S N 0.861 116.601 115.700 0.067 0.000 2.419 265 S HA 0.320 4.796 4.470 0.009 0.000 0.233 265 S C 1.386 176.006 174.600 0.033 0.000 1.016 265 S CA 2.188 60.414 58.200 0.043 0.000 0.974 265 S CB -0.776 62.442 63.200 0.029 0.000 0.786 265 S HN 2.416 nan 8.310 nan 0.000 0.492 266 G N -0.103 108.730 108.800 0.055 0.000 2.298 266 G HA2 0.034 4.000 3.960 0.009 0.000 0.309 266 G HA3 0.034 4.000 3.960 0.009 0.000 0.309 266 G C -1.346 173.559 174.900 0.009 0.000 1.279 266 G CA -0.548 44.555 45.100 0.004 0.000 1.042 266 G HN 0.389 nan 8.290 nan 0.000 0.480 267 L N 0.750 121.953 121.223 -0.034 0.000 2.331 267 L HA 0.703 5.048 4.340 0.009 0.000 0.278 267 L C 1.093 177.951 176.870 -0.019 0.000 1.106 267 L CA -0.338 54.488 54.840 -0.023 0.000 0.824 267 L CB 1.336 43.368 42.059 -0.044 0.000 1.142 267 L HN 1.222 nan 8.230 nan 0.000 0.443 268 V N 5.786 125.695 119.914 -0.009 0.000 2.788 268 V HA 0.093 4.218 4.120 0.009 0.000 0.307 268 V C -0.125 175.960 176.094 -0.015 0.000 1.069 268 V CA 0.214 62.512 62.300 -0.003 0.000 1.173 268 V CB 0.567 32.400 31.823 0.017 0.000 0.925 268 V HN 1.020 nan 8.190 nan 0.000 0.492 269 N N 4.638 123.328 118.700 -0.017 0.000 2.609 269 N HA 0.467 5.212 4.740 0.009 0.000 0.268 269 N C 0.315 175.814 175.510 -0.018 0.000 1.106 269 N CA 0.125 53.162 53.050 -0.022 0.000 0.823 269 N CB 1.518 39.987 38.487 -0.030 0.000 1.263 269 N HN 0.716 nan 8.380 nan 0.000 0.533 270 A N 2.055 124.866 122.820 -0.015 0.000 2.067 270 A HA -0.103 4.222 4.320 0.009 0.000 0.219 270 A C 1.771 179.344 177.584 -0.019 0.000 1.158 270 A CA 1.015 53.044 52.037 -0.013 0.000 0.661 270 A CB -0.191 18.793 19.000 -0.027 0.000 0.801 270 A HN 0.681 nan 8.150 nan 0.000 0.452 271 E N 0.733 120.917 120.200 -0.027 0.000 2.021 271 E HA -0.070 4.285 4.350 0.009 0.000 0.189 271 E C 2.181 178.778 176.600 -0.005 0.000 0.980 271 E CA 1.300 57.687 56.400 -0.022 0.000 0.803 271 E CB -0.515 29.170 29.700 -0.025 0.000 0.766 271 E HN 0.387 nan 8.360 nan 0.000 0.449 272 A N 1.318 124.131 122.820 -0.011 0.000 1.978 272 A HA -0.074 4.251 4.320 0.009 0.000 0.220 272 A C 2.357 179.940 177.584 -0.002 0.000 1.170 272 A CA 2.214 54.244 52.037 -0.011 0.000 0.636 272 A CB -0.646 18.335 19.000 -0.033 0.000 0.810 272 A HN 0.370 nan 8.150 nan 0.000 0.448 273 A N -0.726 122.093 122.820 -0.003 0.000 2.067 273 A HA 0.091 4.416 4.320 0.009 0.000 0.217 273 A C 1.949 179.635 177.584 0.170 0.000 1.156 273 A CA 1.829 53.895 52.037 0.048 0.000 0.683 273 A CB -0.659 18.366 19.000 0.041 0.000 0.808 273 A HN 0.762 nan 8.150 nan 0.000 0.455 274 T N -3.221 111.382 114.554 0.083 0.000 3.174 274 T HA 0.365 4.720 4.350 0.009 0.000 0.269 274 T C 0.546 175.265 174.700 0.031 0.000 1.017 274 T CA -0.449 61.676 62.100 0.041 0.000 0.899 274 T CB -0.126 68.746 68.868 0.006 0.000 1.077 274 T HN 0.376 nan 8.240 nan 0.000 0.552 275 R N 0.000 120.542 120.500 0.070 0.000 2.786 275 R HA 0.000 4.345 4.340 0.009 0.000 0.208 275 R CA 0.000 56.134 56.100 0.057 0.000 0.921 275 R CB 0.000 30.335 30.300 0.058 0.000 0.687 275 R HN 0.000 nan 8.270 nan 0.000 0.535