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 1e43_1_A DATA FIRST_RESID 1 DATA SEQUENCE VNGTLMQYFE WYTPNDGQHW KRLQNDAEHL SDIGITAVWI PPAYKGLSQS DATA SEQUENCE DNGYGPYDLY DLGEFQQKGT VRTKYGTKSE LQDAIGSLHS RNVQVYGDVV DATA SEQUENCE LNHKAGADAT EDVTAVEVNP ANRNQETSEE YQIKAWTDFR FPGRGNTYSD DATA SEQUENCE FKWHWYHFDG ADWDESRKIS RIFKFRGEGK AWDWEVSSEN GNYDYLMYAD DATA SEQUENCE VDYDHPDVVA ETKKWGIWYA NELSLDGFRI DAAKHIKFSF LRDWVQAVRQ DATA SEQUENCE ATGKEMFTVA EYWQNNAGKL ENYLNKTSFN QSVFDVPLHF NLQAASSQGG DATA SEQUENCE GYDMRKLLNG TVVSKHPLKS VTFVDNHDTQ PGQSLESTVQ TWFKPLAYAF DATA SEQUENCE ILTRESGYPQ VFYGDMYGTK GDSQREIPAL KHKIEPILKA RKQYAYGAQH DATA SEQUENCE DYFDHHDIVG WTREGDSSVA NSGLAALITD GPGGAKRMYV GRQNAGETWH DATA SEQUENCE DITGNRSEPV VINSEGWGEF HVNGGSVSIY VQR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.178 176.094 0.139 0.000 1.182 1 V CA 0.000 62.391 62.300 0.152 0.000 1.235 1 V CB 0.000 31.869 31.823 0.076 0.000 1.184 2 N N 1.682 120.483 118.700 0.168 0.000 2.395 2 N HA 0.309 4.896 4.740 -0.254 0.000 0.246 2 N C 0.364 175.878 175.510 0.007 0.000 1.246 2 N CA 0.888 53.946 53.050 0.013 0.000 0.879 2 N CB 1.360 39.788 38.487 -0.098 0.000 1.098 2 N HN 1.092 nan 8.380 nan 0.000 0.444 3 G N -0.141 108.635 108.800 -0.039 0.000 2.400 3 G HA2 0.505 4.312 3.960 -0.254 0.000 0.301 3 G HA3 0.505 4.312 3.960 -0.254 0.000 0.301 3 G C -0.739 174.261 174.900 0.167 0.000 1.154 3 G CA -0.279 44.816 45.100 -0.007 0.000 0.852 3 G HN 0.394 nan 8.290 nan 0.000 0.511 4 T N 1.794 116.492 114.554 0.239 0.000 3.011 4 T HA 0.337 4.535 4.350 -0.254 0.000 0.303 4 T C -0.863 173.964 174.700 0.212 0.000 0.997 4 T CA -0.471 61.778 62.100 0.250 0.000 1.007 4 T CB 1.688 70.639 68.868 0.138 0.000 1.017 4 T HN 0.393 nan 8.240 nan 0.000 0.443 5 L N 3.357 124.666 121.223 0.144 0.000 2.379 5 L HA 0.787 4.974 4.340 -0.254 0.000 0.269 5 L C -0.414 176.549 176.870 0.155 0.000 1.084 5 L CA -0.746 54.128 54.840 0.056 0.000 0.802 5 L CB 1.219 43.184 42.059 -0.158 0.000 1.175 5 L HN 0.824 nan 8.230 nan 0.000 0.448 6 M N 3.987 123.699 119.600 0.187 0.000 2.259 6 M HA 0.359 4.686 4.480 -0.254 0.000 0.304 6 M C -0.969 175.517 176.300 0.311 0.000 1.019 6 M CA -0.430 55.017 55.300 0.245 0.000 0.922 6 M CB 1.397 34.136 32.600 0.231 0.000 1.600 6 M HN 0.707 nan 8.290 nan 0.000 0.433 7 Q N 3.520 123.488 119.800 0.280 0.000 2.307 7 Q HA 0.053 4.240 4.340 -0.254 0.000 0.261 7 Q C -1.714 174.314 176.000 0.046 0.000 1.051 7 Q CA 0.001 55.808 55.803 0.006 0.000 0.911 7 Q CB 0.508 29.081 28.738 -0.275 0.000 1.227 7 Q HN 0.809 nan 8.270 nan 0.000 0.418 8 Y N 7.787 128.107 120.300 0.034 0.000 2.812 8 Y HA 0.270 4.667 4.550 -0.255 0.000 0.354 8 Y C -1.478 174.534 175.900 0.186 0.000 1.276 8 Y CA -0.584 57.645 58.100 0.215 0.000 1.639 8 Y CB -0.158 38.441 38.460 0.231 0.000 1.741 8 Y HN 0.563 nan 8.280 nan 0.000 0.479 9 F N -0.310 119.288 119.950 -0.587 0.000 2.952 9 F HA 0.527 4.902 4.527 -0.254 0.000 0.329 9 F C -1.838 173.655 175.800 -0.513 0.000 1.137 9 F CA -1.673 55.809 58.000 -0.863 0.000 0.889 9 F CB 0.641 39.255 39.000 -0.643 0.000 1.335 9 F HN 0.066 nan 8.300 nan 0.000 0.449 10 E N 0.758 120.760 120.200 -0.330 0.000 2.433 10 E HA 0.268 4.466 4.350 -0.254 0.000 0.273 10 E C -0.230 176.480 176.600 0.184 0.000 0.950 10 E CA -0.984 55.440 56.400 0.039 0.000 0.796 10 E CB 1.475 31.225 29.700 0.083 0.000 1.330 10 E HN 0.813 nan 8.360 nan 0.000 0.455 11 W N 0.764 122.128 121.300 0.107 0.000 2.325 11 W HA -0.177 4.330 4.660 -0.255 0.000 0.299 11 W C -0.217 176.119 176.519 -0.305 0.000 1.215 11 W CA 1.250 58.528 57.345 -0.112 0.000 1.244 11 W CB 0.110 29.372 29.460 -0.331 0.000 1.140 11 W HN 0.650 nan 8.180 nan 0.000 0.523 12 Y N 0.619 121.047 120.300 0.213 0.000 2.625 12 Y HA 0.161 4.558 4.550 -0.255 0.000 0.285 12 Y C 0.993 176.881 175.900 -0.020 0.000 1.168 12 Y CA 0.156 58.309 58.100 0.088 0.000 1.250 12 Y CB -0.699 37.854 38.460 0.154 0.000 1.130 12 Y HN -0.415 nan 8.280 nan 0.000 0.526 13 T N 4.373 118.910 114.554 -0.028 0.000 2.933 13 T HA 0.025 4.222 4.350 -0.254 0.000 0.306 13 T C -2.278 172.333 174.700 -0.149 0.000 1.045 13 T CA -0.758 61.247 62.100 -0.158 0.000 1.143 13 T CB 0.389 69.005 68.868 -0.421 0.000 1.003 13 T HN 0.036 nan 8.240 nan 0.000 0.540 14 P HA 0.172 nan 4.420 nan 0.000 0.275 14 P C -0.135 177.054 177.300 -0.185 0.000 1.228 14 P CA -0.507 62.535 63.100 -0.097 0.000 0.786 14 P CB 0.400 32.074 31.700 -0.044 0.000 0.927 15 N N 1.992 120.584 118.700 -0.180 0.000 3.303 15 N HA -0.027 4.560 4.740 -0.254 0.000 0.304 15 N C 0.061 175.480 175.510 -0.152 0.000 1.302 15 N CA -0.082 52.832 53.050 -0.226 0.000 1.213 15 N CB -0.719 37.643 38.487 -0.209 0.000 1.481 15 N HN 0.230 nan 8.380 nan 0.000 0.546 16 D N -0.611 119.711 120.400 -0.130 0.000 2.369 16 D HA 0.151 4.639 4.640 -0.254 0.000 0.211 16 D C 1.210 177.462 176.300 -0.080 0.000 1.077 16 D CA 0.270 54.222 54.000 -0.081 0.000 0.842 16 D CB -0.466 40.306 40.800 -0.046 0.000 0.947 16 D HN 0.243 nan 8.370 nan 0.000 0.509 17 G N 0.810 109.535 108.800 -0.126 0.000 2.168 17 G HA2 -0.311 3.497 3.960 -0.254 0.000 0.257 17 G HA3 -0.311 3.497 3.960 -0.254 0.000 0.257 17 G C 0.748 175.613 174.900 -0.060 0.000 0.997 17 G CA 0.410 45.444 45.100 -0.110 0.000 0.708 17 G HN 0.374 nan 8.290 nan 0.000 0.520 18 Q N -0.940 118.839 119.800 -0.035 0.000 2.179 18 Q HA 0.220 4.407 4.340 -0.254 0.000 0.213 18 Q C 1.401 177.432 176.000 0.052 0.000 0.833 18 Q CA 0.192 56.005 55.803 0.016 0.000 0.990 18 Q CB 0.216 28.970 28.738 0.026 0.000 1.132 18 Q HN 0.709 nan 8.270 nan 0.000 0.493 19 H N -0.311 118.678 119.070 -0.135 0.000 2.389 19 H HA -0.106 4.297 4.556 -0.255 0.000 0.299 19 H C 1.250 176.593 175.328 0.026 0.000 1.081 19 H CA 1.799 57.780 56.048 -0.111 0.000 1.345 19 H CB 0.057 29.676 29.762 -0.239 0.000 1.393 19 H HN 0.290 nan 8.280 nan 0.000 0.520 20 W N 0.889 122.242 121.300 0.088 0.000 2.388 20 W HA -0.082 4.425 4.660 -0.255 0.000 0.294 20 W C 2.376 178.860 176.519 -0.058 0.000 1.212 20 W CA 0.260 57.590 57.345 -0.026 0.000 1.271 20 W CB 0.078 29.538 29.460 0.000 0.000 1.126 20 W HN 0.091 nan 8.180 nan 0.000 0.535 21 K N 0.629 121.142 120.400 0.188 0.000 2.057 21 K HA -0.130 4.037 4.320 -0.254 0.000 0.207 21 K C 1.979 178.609 176.600 0.050 0.000 1.049 21 K CA 1.230 57.573 56.287 0.092 0.000 0.931 21 K CB -0.372 32.170 32.500 0.070 0.000 0.714 21 K HN 0.164 nan 8.250 nan 0.000 0.440 22 R N 0.690 121.218 120.500 0.046 0.000 2.083 22 R HA -0.164 4.023 4.340 -0.254 0.000 0.237 22 R C 2.384 178.704 176.300 0.032 0.000 1.137 22 R CA 1.283 57.413 56.100 0.050 0.000 0.951 22 R CB -0.469 29.883 30.300 0.087 0.000 0.851 22 R HN 0.105 nan 8.270 nan 0.000 0.434 23 L N 1.334 122.528 121.223 -0.049 0.000 2.017 23 L HA -0.216 3.971 4.340 -0.254 0.000 0.208 23 L C 2.399 179.151 176.870 -0.197 0.000 1.073 23 L CA 1.821 56.467 54.840 -0.323 0.000 0.745 23 L CB -0.715 41.141 42.059 -0.338 0.000 0.894 23 L HN 0.192 nan 8.230 nan 0.000 0.432 24 Q N -0.453 119.294 119.800 -0.088 0.000 2.096 24 Q HA -0.263 3.924 4.340 -0.254 0.000 0.204 24 Q C 1.960 177.928 176.000 -0.053 0.000 0.982 24 Q CA 2.403 58.164 55.803 -0.071 0.000 0.850 24 Q CB -0.207 28.512 28.738 -0.031 0.000 0.901 24 Q HN 0.737 nan 8.270 nan 0.000 0.422 25 N N -0.118 118.564 118.700 -0.030 0.000 2.244 25 N HA -0.129 4.458 4.740 -0.254 0.000 0.183 25 N C 0.907 176.412 175.510 -0.008 0.000 1.016 25 N CA 0.879 53.920 53.050 -0.016 0.000 0.866 25 N CB 0.042 38.524 38.487 -0.009 0.000 0.980 25 N HN 0.187 nan 8.380 nan 0.000 0.430 26 D N 0.160 120.555 120.400 -0.008 0.000 2.340 26 D HA 0.174 4.661 4.640 -0.254 0.000 0.220 26 D C 1.600 177.917 176.300 0.028 0.000 1.039 26 D CA -0.057 53.977 54.000 0.057 0.000 0.866 26 D CB 0.076 40.947 40.800 0.118 0.000 0.913 26 D HN 0.190 nan 8.370 nan 0.000 0.523 27 A N 0.614 123.406 122.820 -0.045 0.000 1.917 27 A HA -0.247 3.920 4.320 -0.254 0.000 0.219 27 A C 2.101 179.673 177.584 -0.019 0.000 1.182 27 A CA 1.919 53.918 52.037 -0.063 0.000 0.633 27 A CB -0.580 18.372 19.000 -0.080 0.000 0.819 27 A HN 0.371 nan 8.150 nan 0.000 0.448 28 E N -0.978 119.228 120.200 0.011 0.000 2.077 28 E HA -0.274 3.923 4.350 -0.254 0.000 0.193 28 E C 1.993 178.631 176.600 0.063 0.000 0.989 28 E CA 1.283 57.699 56.400 0.027 0.000 0.800 28 E CB -0.436 29.280 29.700 0.027 0.000 0.746 28 E HN 0.839 nan 8.360 nan 0.000 0.452 29 H N 0.736 119.806 119.070 -0.000 0.000 2.352 29 H HA -0.131 4.272 4.556 -0.255 0.000 0.299 29 H C 2.151 177.500 175.328 0.035 0.000 1.097 29 H CA 1.699 57.759 56.048 0.021 0.000 1.311 29 H CB -0.077 29.704 29.762 0.031 0.000 1.377 29 H HN 0.253 nan 8.280 nan 0.000 0.504 30 L N 0.040 121.159 121.223 -0.174 0.000 2.056 30 L HA -0.151 4.036 4.340 -0.254 0.000 0.207 30 L C 3.054 179.845 176.870 -0.131 0.000 1.078 30 L CA 1.227 55.931 54.840 -0.226 0.000 0.749 30 L CB -0.510 41.492 42.059 -0.095 0.000 0.901 30 L HN 0.250 nan 8.230 nan 0.000 0.433 31 S N -0.393 115.264 115.700 -0.071 0.000 2.383 31 S HA -0.180 4.137 4.470 -0.254 0.000 0.227 31 S C 1.609 176.187 174.600 -0.037 0.000 1.026 31 S CA 1.365 59.539 58.200 -0.044 0.000 0.981 31 S CB -0.183 63.000 63.200 -0.028 0.000 0.818 31 S HN 0.380 nan 8.310 nan 0.000 0.472 32 D N 1.803 122.185 120.400 -0.031 0.000 2.117 32 D HA -0.080 4.407 4.640 -0.254 0.000 0.197 32 D C 1.826 178.114 176.300 -0.020 0.000 0.987 32 D CA 1.532 55.527 54.000 -0.008 0.000 0.829 32 D CB -0.487 40.330 40.800 0.030 0.000 0.961 32 D HN 0.740 nan 8.370 nan 0.000 0.460 33 I N -3.390 117.140 120.570 -0.067 0.000 3.291 33 I HA 0.196 4.213 4.170 -0.254 0.000 0.279 33 I C 1.245 177.338 176.117 -0.039 0.000 1.294 33 I CA 0.934 62.198 61.300 -0.061 0.000 1.428 33 I CB -0.049 37.879 38.000 -0.120 0.000 1.070 33 I HN 0.064 nan 8.210 nan 0.000 0.478 34 G N 1.675 110.455 108.800 -0.034 0.000 2.148 34 G HA2 -0.137 3.670 3.960 -0.254 0.000 0.203 34 G HA3 -0.137 3.670 3.960 -0.254 0.000 0.203 34 G C -0.006 174.896 174.900 0.003 0.000 0.993 34 G CA -0.224 44.872 45.100 -0.007 0.000 0.661 34 G HN 0.256 nan 8.290 nan 0.000 0.518 35 I N 2.347 122.907 120.570 -0.017 0.000 2.556 35 I HA 0.271 4.288 4.170 -0.254 0.000 0.284 35 I C 1.802 177.920 176.117 0.003 0.000 1.114 35 I CA 1.334 62.638 61.300 0.006 0.000 1.418 35 I CB 0.797 38.793 38.000 -0.007 0.000 1.394 35 I HN 0.335 nan 8.210 nan 0.000 0.552 36 T N 1.604 116.172 114.554 0.024 0.000 2.985 36 T HA 0.569 4.766 4.350 -0.254 0.000 0.254 36 T C 0.382 175.065 174.700 -0.028 0.000 1.021 36 T CA 0.040 62.144 62.100 0.008 0.000 0.957 36 T CB 0.557 69.439 68.868 0.024 0.000 1.047 36 T HN 0.696 nan 8.240 nan 0.000 0.511 37 A N 0.465 123.254 122.820 -0.052 0.000 2.574 37 A HA 0.711 4.879 4.320 -0.254 0.000 0.297 37 A C -1.503 175.977 177.584 -0.174 0.000 1.062 37 A CA -0.669 51.227 52.037 -0.235 0.000 0.686 37 A CB 1.856 20.545 19.000 -0.518 0.000 1.285 37 A HN 0.220 nan 8.150 nan 0.000 0.403 38 V N 1.659 121.458 119.914 -0.192 0.000 2.540 38 V HA 0.503 4.470 4.120 -0.254 0.000 0.302 38 V C -0.986 175.192 176.094 0.140 0.000 1.035 38 V CA -0.357 61.950 62.300 0.013 0.000 0.873 38 V CB 1.745 33.565 31.823 -0.006 0.000 0.992 38 V HN 0.970 nan 8.190 nan 0.000 0.428 39 W N 8.423 129.821 121.300 0.164 0.000 2.342 39 W HA 0.652 5.159 4.660 -0.255 0.000 0.310 39 W C -0.321 176.425 176.519 0.378 0.000 1.128 39 W CA -1.744 55.793 57.345 0.321 0.000 1.322 39 W CB 0.428 30.144 29.460 0.427 0.000 1.251 39 W HN 0.594 nan 8.180 nan 0.000 0.439 40 I N 6.307 127.182 120.570 0.507 0.000 2.577 40 I HA 0.598 4.615 4.170 -0.254 0.000 0.300 40 I C -1.826 174.366 176.117 0.124 0.000 0.990 40 I CA -2.664 58.809 61.300 0.290 0.000 1.283 40 I CB 1.072 39.204 38.000 0.220 0.000 1.411 40 I HN 0.219 nan 8.210 nan 0.000 0.515 41 P HA 0.203 nan 4.420 nan 0.000 0.271 41 P C -2.608 174.425 177.300 -0.445 0.000 1.233 41 P CA -1.298 61.156 63.100 -1.078 0.000 0.789 41 P CB -0.709 29.694 31.700 -2.162 0.000 0.951 42 P HA -0.041 nan 4.420 nan 0.000 0.261 42 P C 0.277 177.279 177.300 -0.496 0.000 1.173 42 P CA 0.736 63.521 63.100 -0.524 0.000 0.760 42 P CB -0.142 31.194 31.700 -0.607 0.000 0.783 43 A N 3.158 125.627 122.820 -0.585 0.000 2.348 43 A HA 0.160 4.327 4.320 -0.254 0.000 0.224 43 A C 0.079 177.672 177.584 0.015 0.000 1.227 43 A CA 0.252 52.285 52.037 -0.006 0.000 0.885 43 A CB -0.645 18.453 19.000 0.163 0.000 0.933 43 A HN 0.570 nan 8.150 nan 0.000 0.506 44 Y N -2.062 118.386 120.300 0.246 0.000 2.488 44 Y HA 0.701 5.099 4.550 -0.255 0.000 0.325 44 Y C 0.281 176.268 175.900 0.144 0.000 1.204 44 Y CA -2.725 55.493 58.100 0.197 0.000 1.229 44 Y CB 0.346 38.869 38.460 0.105 0.000 1.274 44 Y HN -0.110 nan 8.280 nan 0.000 0.493 45 K N 1.279 121.895 120.400 0.360 0.000 2.436 45 K HA 0.323 4.490 4.320 -0.254 0.000 0.282 45 K C 0.213 176.970 176.600 0.261 0.000 1.044 45 K CA 0.553 57.008 56.287 0.280 0.000 1.028 45 K CB -0.132 32.584 32.500 0.359 0.000 0.919 45 K HN 0.964 nan 8.250 nan 0.000 0.474 46 G N 3.193 112.075 108.800 0.137 0.000 2.532 46 G HA2 0.191 3.998 3.960 -0.254 0.000 0.291 46 G HA3 0.191 3.998 3.960 -0.254 0.000 0.291 46 G C 0.786 175.722 174.900 0.060 0.000 1.349 46 G CA -0.449 44.702 45.100 0.085 0.000 1.038 46 G HN 0.684 nan 8.290 nan 0.000 0.518 47 L N -1.123 120.087 121.223 -0.023 0.000 2.353 47 L HA 0.163 4.350 4.340 -0.254 0.000 0.220 47 L C 0.656 177.442 176.870 -0.140 0.000 1.133 47 L CA 1.736 56.517 54.840 -0.099 0.000 0.798 47 L CB -1.861 40.090 42.059 -0.181 0.000 0.922 47 L HN 0.557 nan 8.230 nan 0.000 0.445 48 S N -2.148 113.487 115.700 -0.107 0.000 2.625 48 S HA 0.217 4.534 4.470 -0.254 0.000 0.271 48 S C 0.468 175.005 174.600 -0.104 0.000 1.161 48 S CA -0.311 57.822 58.200 -0.111 0.000 0.820 48 S CB 1.898 65.031 63.200 -0.112 0.000 1.137 48 S HN 0.214 nan 8.310 nan 0.000 0.470 49 Q N 0.842 120.580 119.800 -0.102 0.000 2.135 49 Q HA -0.133 4.054 4.340 -0.254 0.000 0.204 49 Q C 1.694 177.582 176.000 -0.186 0.000 0.981 49 Q CA 2.159 57.889 55.803 -0.120 0.000 0.856 49 Q CB -0.335 28.343 28.738 -0.100 0.000 0.902 49 Q HN 0.906 nan 8.270 nan 0.000 0.425 50 S N -0.700 114.897 115.700 -0.172 0.000 2.562 50 S HA -0.026 4.291 4.470 -0.254 0.000 0.221 50 S C 0.217 174.668 174.600 -0.249 0.000 0.975 50 S CA 0.124 58.196 58.200 -0.213 0.000 0.918 50 S CB -0.040 63.071 63.200 -0.149 0.000 0.772 50 S HN 0.334 nan 8.310 nan 0.000 0.531 51 D N 1.813 122.088 120.400 -0.208 0.000 2.443 51 D HA 0.143 4.630 4.640 -0.254 0.000 0.239 51 D C 0.780 176.892 176.300 -0.313 0.000 1.136 51 D CA 0.066 53.949 54.000 -0.195 0.000 0.879 51 D CB 0.463 41.195 40.800 -0.115 0.000 1.195 51 D HN -0.022 nan 8.370 nan 0.000 0.443 52 N N 1.921 120.421 118.700 -0.333 0.000 2.550 52 N HA 0.092 4.679 4.740 -0.254 0.000 0.186 52 N C 1.163 176.470 175.510 -0.338 0.000 1.110 52 N CA 0.870 53.675 53.050 -0.408 0.000 0.912 52 N CB 0.584 38.747 38.487 -0.540 0.000 0.968 52 N HN 0.662 nan 8.380 nan 0.000 0.448 53 G N -0.925 107.712 108.800 -0.271 0.000 2.253 53 G HA2 -0.261 3.546 3.960 -0.254 0.000 0.209 53 G HA3 -0.261 3.546 3.960 -0.254 0.000 0.209 53 G C 0.423 175.158 174.900 -0.275 0.000 0.997 53 G CA -0.209 44.706 45.100 -0.308 0.000 0.640 53 G HN 0.343 nan 8.290 nan 0.000 0.496 54 Y N 1.336 121.696 120.300 0.100 0.000 2.490 54 Y HA 0.440 4.838 4.550 -0.255 0.000 0.281 54 Y C 1.998 178.092 175.900 0.324 0.000 1.174 54 Y CA 0.491 58.724 58.100 0.222 0.000 1.295 54 Y CB 0.697 39.319 38.460 0.270 0.000 1.062 54 Y HN 0.375 nan 8.280 nan 0.000 0.522 55 G N 1.986 110.937 108.800 0.251 0.000 4.662 55 G HA2 0.257 4.064 3.960 -0.254 0.000 0.328 55 G HA3 0.257 4.064 3.960 -0.254 0.000 0.328 55 G C -2.910 171.984 174.900 -0.010 0.000 1.451 55 G CA -1.320 43.816 45.100 0.061 0.000 1.154 55 G HN -0.122 nan 8.290 nan 0.000 0.547 56 P HA 0.015 nan 4.420 nan 0.000 0.271 56 P C -0.430 176.879 177.300 0.016 0.000 1.220 56 P CA -0.213 62.907 63.100 0.035 0.000 0.768 56 P CB 1.857 33.517 31.700 -0.066 0.000 0.848 57 Y N 3.047 123.352 120.300 0.009 0.000 2.314 57 Y HA 0.213 4.610 4.550 -0.255 0.000 0.294 57 Y C 0.108 176.104 175.900 0.160 0.000 1.139 57 Y CA 0.863 59.046 58.100 0.138 0.000 1.162 57 Y CB 0.400 38.963 38.460 0.171 0.000 1.121 57 Y HN 0.217 nan 8.280 nan 0.000 0.529 58 D N 0.061 120.409 120.400 -0.086 0.000 2.476 58 D HA 0.211 4.699 4.640 -0.254 0.000 0.251 58 D C 0.312 176.455 176.300 -0.262 0.000 1.291 58 D CA -0.175 53.642 54.000 -0.306 0.000 0.939 58 D CB 0.888 41.583 40.800 -0.174 0.000 1.221 58 D HN 0.298 nan 8.370 nan 0.000 0.567 59 L N 2.568 123.425 121.223 -0.611 0.000 2.265 59 L HA -0.114 4.073 4.340 -0.254 0.000 0.215 59 L C 1.005 177.731 176.870 -0.240 0.000 1.117 59 L CA 0.867 55.176 54.840 -0.886 0.000 0.782 59 L CB -0.253 40.648 42.059 -1.931 0.000 0.914 59 L HN 0.500 nan 8.230 nan 0.000 0.441 60 Y N -1.325 118.879 120.300 -0.160 0.000 2.461 60 Y HA 0.058 4.456 4.550 -0.254 0.000 0.277 60 Y C 0.639 176.747 175.900 0.347 0.000 1.182 60 Y CA -0.297 57.778 58.100 -0.042 0.000 1.276 60 Y CB 0.105 38.362 38.460 -0.340 0.000 1.087 60 Y HN 0.014 nan 8.280 nan 0.000 0.519 61 D N 0.483 121.182 120.400 0.499 0.000 2.477 61 D HA 0.200 4.688 4.640 -0.254 0.000 0.239 61 D C -0.068 176.550 176.300 0.530 0.000 1.102 61 D CA -0.114 54.278 54.000 0.653 0.000 0.901 61 D CB 0.314 41.468 40.800 0.590 0.000 1.026 61 D HN 0.211 nan 8.370 nan 0.000 0.515 62 L N 2.764 124.295 121.223 0.513 0.000 2.715 62 L HA 0.334 4.521 4.340 -0.254 0.000 0.238 62 L C 1.263 178.313 176.870 0.301 0.000 1.212 62 L CA -0.002 55.084 54.840 0.410 0.000 1.017 62 L CB -0.252 42.034 42.059 0.377 0.000 1.269 62 L HN 0.668 nan 8.230 nan 0.000 0.452 63 G N 1.398 110.360 108.800 0.270 0.000 2.270 63 G HA2 -0.220 3.587 3.960 -0.254 0.000 0.224 63 G HA3 -0.220 3.587 3.960 -0.254 0.000 0.224 63 G C 0.362 175.320 174.900 0.096 0.000 1.079 63 G CA 0.296 45.515 45.100 0.198 0.000 0.807 63 G HN 0.701 nan 8.290 nan 0.000 0.492 64 E N -1.298 118.902 120.200 -0.001 0.000 2.665 64 E HA 0.424 4.622 4.350 -0.254 0.000 0.225 64 E C -0.132 176.210 176.600 -0.429 0.000 0.922 64 E CA -0.485 55.767 56.400 -0.246 0.000 1.242 64 E CB 0.487 29.973 29.700 -0.357 0.000 1.197 64 E HN 0.319 nan 8.360 nan 0.000 0.581 65 F N 1.749 121.813 119.950 0.190 0.000 2.522 65 F HA 0.375 4.749 4.527 -0.255 0.000 0.324 65 F C 0.117 176.002 175.800 0.142 0.000 1.077 65 F CA -1.298 56.799 58.000 0.163 0.000 0.944 65 F CB 1.831 40.942 39.000 0.186 0.000 1.175 65 F HN -0.161 nan 8.300 nan 0.000 0.468 66 Q N 2.859 122.841 119.800 0.302 0.000 2.402 66 Q HA 0.278 4.466 4.340 -0.254 0.000 0.238 66 Q C -1.407 174.706 176.000 0.189 0.000 1.126 66 Q CA 0.318 56.235 55.803 0.190 0.000 0.904 66 Q CB 0.031 28.854 28.738 0.140 0.000 1.357 66 Q HN 0.629 nan 8.270 nan 0.000 0.491 67 Q N 3.219 123.125 119.800 0.176 0.000 2.315 67 Q HA 0.355 4.543 4.340 -0.254 0.000 0.273 67 Q C -0.656 175.363 176.000 0.032 0.000 1.053 67 Q CA -1.011 54.875 55.803 0.139 0.000 0.817 67 Q CB 1.701 30.612 28.738 0.289 0.000 1.326 67 Q HN 0.417 nan 8.270 nan 0.000 0.423 68 K N 0.111 120.465 120.400 -0.076 0.000 3.230 68 K HA -0.222 3.946 4.320 -0.254 0.000 0.285 68 K C 0.539 177.105 176.600 -0.057 0.000 1.196 68 K CA 1.045 57.264 56.287 -0.113 0.000 0.838 68 K CB -2.083 30.332 32.500 -0.142 0.000 1.262 68 K HN 1.252 nan 8.250 nan 0.000 0.492 69 G N -1.029 107.756 108.800 -0.024 0.000 2.162 69 G HA2 -0.333 3.474 3.960 -0.254 0.000 0.260 69 G HA3 -0.333 3.474 3.960 -0.254 0.000 0.260 69 G C 0.127 175.027 174.900 0.001 0.000 0.976 69 G CA 1.180 46.272 45.100 -0.012 0.000 0.655 69 G HN 0.809 nan 8.290 nan 0.000 0.533 70 T N -2.067 112.497 114.554 0.016 0.000 2.900 70 T HA 0.580 4.777 4.350 -0.254 0.000 0.303 70 T C 1.177 175.916 174.700 0.064 0.000 1.142 70 T CA 0.313 62.428 62.100 0.025 0.000 1.007 70 T CB 1.977 70.845 68.868 0.001 0.000 1.156 70 T HN 0.390 nan 8.240 nan 0.000 0.490 71 V N 3.200 123.152 119.914 0.063 0.000 2.326 71 V HA 0.176 4.143 4.120 -0.254 0.000 0.238 71 V C 1.495 177.643 176.094 0.090 0.000 1.038 71 V CA 0.947 63.299 62.300 0.086 0.000 1.032 71 V CB -0.569 31.292 31.823 0.063 0.000 0.675 71 V HN 0.879 nan 8.190 nan 0.000 0.467 72 R N 1.889 122.428 120.500 0.065 0.000 2.784 72 R HA 0.200 4.388 4.340 -0.254 0.000 0.266 72 R C 0.412 176.743 176.300 0.051 0.000 1.044 72 R CA 0.437 56.581 56.100 0.073 0.000 1.151 72 R CB -0.135 30.189 30.300 0.040 0.000 1.037 72 R HN 0.454 nan 8.270 nan 0.000 0.478 73 T N -1.666 112.929 114.554 0.068 0.000 2.793 73 T HA 0.094 4.292 4.350 -0.254 0.000 0.299 73 T C 1.122 175.709 174.700 -0.188 0.000 1.038 73 T CA -0.509 61.584 62.100 -0.011 0.000 0.948 73 T CB 0.749 69.664 68.868 0.079 0.000 1.231 73 T HN 0.777 nan 8.240 nan 0.000 0.538 74 K N -0.635 119.516 120.400 -0.414 0.000 2.113 74 K HA -0.182 3.985 4.320 -0.254 0.000 0.208 74 K C 1.686 177.860 176.600 -0.711 0.000 1.047 74 K CA 1.646 57.542 56.287 -0.652 0.000 0.928 74 K CB -0.390 31.453 32.500 -1.096 0.000 0.716 74 K HN 0.706 nan 8.250 nan 0.000 0.446 75 Y N -0.681 119.354 120.300 -0.442 0.000 2.490 75 Y HA 0.233 4.631 4.550 -0.254 0.000 0.285 75 Y C 1.272 176.703 175.900 -0.780 0.000 1.117 75 Y CA 0.520 58.141 58.100 -0.798 0.000 1.262 75 Y CB 0.625 38.185 38.460 -1.500 0.000 1.043 75 Y HN 0.292 nan 8.280 nan 0.000 0.553 76 G N -0.682 107.993 108.800 -0.208 0.000 2.340 76 G HA2 0.176 3.983 3.960 -0.254 0.000 0.282 76 G HA3 0.176 3.983 3.960 -0.254 0.000 0.282 76 G C -0.696 174.390 174.900 0.310 0.000 1.312 76 G CA -0.637 44.505 45.100 0.070 0.000 0.942 76 G HN 0.177 nan 8.290 nan 0.000 0.495 77 T N -1.476 113.265 114.554 0.311 0.000 2.874 77 T HA 0.528 4.726 4.350 -0.254 0.000 0.281 77 T C 1.431 176.270 174.700 0.233 0.000 0.994 77 T CA 0.585 62.824 62.100 0.231 0.000 1.015 77 T CB 1.896 70.841 68.868 0.129 0.000 1.028 77 T HN 0.847 nan 8.240 nan 0.000 0.523 78 K N 0.470 120.949 120.400 0.131 0.000 2.032 78 K HA -0.176 3.991 4.320 -0.254 0.000 0.209 78 K C 2.505 179.092 176.600 -0.022 0.000 1.048 78 K CA 1.958 58.275 56.287 0.049 0.000 0.927 78 K CB -0.601 31.933 32.500 0.057 0.000 0.712 78 K HN 0.764 nan 8.250 nan 0.000 0.441 79 S N 0.318 116.023 115.700 0.009 0.000 2.382 79 S HA -0.171 4.147 4.470 -0.254 0.000 0.228 79 S C 1.712 176.300 174.600 -0.019 0.000 1.027 79 S CA 1.357 59.549 58.200 -0.012 0.000 0.991 79 S CB -0.308 62.897 63.200 0.009 0.000 0.823 79 S HN 0.408 nan 8.310 nan 0.000 0.469 80 E N 0.818 121.044 120.200 0.043 0.000 2.110 80 E HA -0.061 4.136 4.350 -0.254 0.000 0.193 80 E C 2.025 178.609 176.600 -0.027 0.000 0.988 80 E CA 1.119 57.569 56.400 0.083 0.000 0.804 80 E CB -0.310 29.525 29.700 0.225 0.000 0.745 80 E HN 0.445 nan 8.360 nan 0.000 0.458 81 L N 1.317 122.382 121.223 -0.264 0.000 2.056 81 L HA -0.205 3.982 4.340 -0.254 0.000 0.207 81 L C 2.002 178.596 176.870 -0.460 0.000 1.078 81 L CA 1.804 56.180 54.840 -0.774 0.000 0.749 81 L CB -0.345 40.983 42.059 -1.217 0.000 0.901 81 L HN 0.051 nan 8.230 nan 0.000 0.433 82 Q N -0.715 118.908 119.800 -0.296 0.000 2.124 82 Q HA -0.202 3.985 4.340 -0.254 0.000 0.202 82 Q C 1.759 177.647 176.000 -0.187 0.000 0.977 82 Q CA 1.626 57.291 55.803 -0.230 0.000 0.850 82 Q CB -0.146 28.497 28.738 -0.159 0.000 0.901 82 Q HN 0.547 nan 8.270 nan 0.000 0.429 83 D N 0.374 120.691 120.400 -0.138 0.000 2.117 83 D HA -0.100 4.387 4.640 -0.254 0.000 0.198 83 D C 1.777 178.002 176.300 -0.125 0.000 0.982 83 D CA 1.262 55.202 54.000 -0.100 0.000 0.828 83 D CB -0.212 40.557 40.800 -0.051 0.000 0.967 83 D HN 0.246 nan 8.370 nan 0.000 0.464 84 A N 0.754 123.487 122.820 -0.146 0.000 1.908 84 A HA -0.157 4.010 4.320 -0.254 0.000 0.218 84 A C 2.363 179.802 177.584 -0.242 0.000 1.181 84 A CA 1.022 52.962 52.037 -0.162 0.000 0.627 84 A CB -0.761 18.160 19.000 -0.132 0.000 0.818 84 A HN 0.210 nan 8.150 nan 0.000 0.445 85 I N -0.397 119.979 120.570 -0.323 0.000 2.226 85 I HA -0.196 3.822 4.170 -0.254 0.000 0.245 85 I C 2.705 178.552 176.117 -0.450 0.000 1.100 85 I CA 1.087 62.114 61.300 -0.455 0.000 1.374 85 I CB -0.693 37.013 38.000 -0.491 0.000 1.057 85 I HN 0.406 nan 8.210 nan 0.000 0.413 86 G N 0.053 108.697 108.800 -0.260 0.000 2.440 86 G HA2 -0.231 3.576 3.960 -0.254 0.000 0.218 86 G HA3 -0.231 3.576 3.960 -0.254 0.000 0.218 86 G C 1.769 176.614 174.900 -0.093 0.000 1.154 86 G CA 0.998 46.021 45.100 -0.129 0.000 0.767 86 G HN 0.351 nan 8.290 nan 0.000 0.552 87 S N 0.363 115.994 115.700 -0.114 0.000 2.368 87 S HA 0.008 4.326 4.470 -0.254 0.000 0.224 87 S C 2.318 176.867 174.600 -0.084 0.000 1.029 87 S CA 0.754 58.905 58.200 -0.082 0.000 0.988 87 S CB -0.223 62.929 63.200 -0.080 0.000 0.838 87 S HN 0.315 nan 8.310 nan 0.000 0.462 88 L N 0.560 121.697 121.223 -0.144 0.000 2.017 88 L HA -0.171 4.017 4.340 -0.254 0.000 0.208 88 L C 2.352 179.209 176.870 -0.022 0.000 1.073 88 L CA 1.560 56.326 54.840 -0.124 0.000 0.745 88 L CB -0.714 41.220 42.059 -0.209 0.000 0.894 88 L HN 0.439 nan 8.230 nan 0.000 0.432 89 H N -0.921 118.094 119.070 -0.092 0.000 2.387 89 H HA -0.154 4.249 4.556 -0.255 0.000 0.299 89 H C 2.525 177.813 175.328 -0.067 0.000 1.090 89 H CA 1.174 57.173 56.048 -0.082 0.000 1.332 89 H CB 0.111 29.820 29.762 -0.088 0.000 1.386 89 H HN 0.423 nan 8.280 nan 0.000 0.516 90 S N 0.874 116.612 115.700 0.063 0.000 2.442 90 S HA -0.092 4.226 4.470 -0.254 0.000 0.236 90 S C 1.647 176.247 174.600 0.001 0.000 1.007 90 S CA 0.754 58.963 58.200 0.015 0.000 0.965 90 S CB 0.015 63.213 63.200 -0.003 0.000 0.773 90 S HN 0.365 nan 8.310 nan 0.000 0.504 91 R N 0.958 121.458 120.500 0.001 0.000 2.586 91 R HA 0.316 4.503 4.340 -0.254 0.000 0.336 91 R C -0.543 175.752 176.300 -0.009 0.000 1.060 91 R CA 0.057 56.151 56.100 -0.010 0.000 1.079 91 R CB -0.355 29.933 30.300 -0.019 0.000 1.317 91 R HN 0.504 nan 8.270 nan 0.000 0.568 92 N N -0.249 118.452 118.700 0.001 0.000 2.740 92 N HA -0.155 4.432 4.740 -0.254 0.000 0.248 92 N C -1.221 174.288 175.510 -0.001 0.000 1.062 92 N CA 0.361 53.407 53.050 -0.006 0.000 0.704 92 N CB -0.823 37.651 38.487 -0.021 0.000 0.968 92 N HN -0.041 nan 8.380 nan 0.000 0.547 93 V N 0.507 120.432 119.914 0.018 0.000 2.459 93 V HA 0.266 4.234 4.120 -0.254 0.000 0.295 93 V C 0.583 176.700 176.094 0.038 0.000 1.029 93 V CA -0.676 61.621 62.300 -0.005 0.000 0.874 93 V CB 1.913 33.710 31.823 -0.043 0.000 0.985 93 V HN 0.156 nan 8.190 nan 0.000 0.438 94 Q N 1.967 121.757 119.800 -0.017 0.000 2.249 94 Q HA 0.688 4.875 4.340 -0.254 0.000 0.226 94 Q C -1.166 174.752 176.000 -0.136 0.000 0.983 94 Q CA -0.618 55.183 55.803 -0.004 0.000 0.930 94 Q CB 2.134 30.854 28.738 -0.029 0.000 1.193 94 Q HN 0.553 nan 8.270 nan 0.000 0.508 95 V N 1.599 121.466 119.914 -0.077 0.000 2.577 95 V HA 0.298 4.265 4.120 -0.254 0.000 0.303 95 V C -1.517 174.621 176.094 0.075 0.000 1.042 95 V CA -0.859 61.376 62.300 -0.108 0.000 0.872 95 V CB 1.093 32.816 31.823 -0.168 0.000 0.998 95 V HN 0.555 nan 8.190 nan 0.000 0.423 96 Y N 2.237 122.606 120.300 0.114 0.000 2.335 96 Y HA 0.735 5.132 4.550 -0.255 0.000 0.338 96 Y C 0.793 176.834 175.900 0.235 0.000 0.977 96 Y CA -1.420 56.767 58.100 0.146 0.000 1.114 96 Y CB 1.857 40.466 38.460 0.248 0.000 1.182 96 Y HN 0.715 nan 8.280 nan 0.000 0.463 97 G N 2.111 111.126 108.800 0.357 0.000 2.377 97 G HA2 0.197 4.005 3.960 -0.254 0.000 0.299 97 G HA3 0.197 4.005 3.960 -0.254 0.000 0.299 97 G C -0.702 174.594 174.900 0.659 0.000 1.150 97 G CA -0.503 44.863 45.100 0.443 0.000 0.847 97 G HN 0.508 nan 8.290 nan 0.000 0.501 98 D N 0.481 121.266 120.400 0.642 0.000 2.350 98 D HA 0.258 4.745 4.640 -0.254 0.000 0.249 98 D C -0.359 176.317 176.300 0.627 0.000 1.119 98 D CA 0.087 54.432 54.000 0.574 0.000 0.886 98 D CB 1.693 42.831 40.800 0.562 0.000 1.195 98 D HN -0.013 nan 8.370 nan 0.000 0.437 99 V N 4.490 124.687 119.914 0.472 0.000 2.349 99 V HA 0.180 4.148 4.120 -0.254 0.000 0.284 99 V C 0.055 176.227 176.094 0.130 0.000 1.014 99 V CA -0.793 61.706 62.300 0.331 0.000 0.826 99 V CB 1.685 33.554 31.823 0.076 0.000 1.009 99 V HN 0.309 nan 8.190 nan 0.000 0.431 100 V N 7.090 127.056 119.914 0.087 0.000 2.277 100 V HA 0.346 4.314 4.120 -0.254 0.000 0.269 100 V C 0.599 176.502 176.094 -0.318 0.000 1.036 100 V CA 0.011 62.287 62.300 -0.039 0.000 0.821 100 V CB 1.114 32.989 31.823 0.087 0.000 1.052 100 V HN 0.758 nan 8.190 nan 0.000 0.462 101 L N 2.631 123.685 121.223 -0.282 0.000 2.766 101 L HA 0.217 4.405 4.340 -0.254 0.000 0.242 101 L C 2.030 178.840 176.870 -0.100 0.000 1.136 101 L CA 0.138 54.822 54.840 -0.260 0.000 0.933 101 L CB -0.004 41.906 42.059 -0.247 0.000 1.241 101 L HN 0.621 nan 8.230 nan 0.000 0.522 102 N N 0.457 119.060 118.700 -0.162 0.000 2.188 102 N HA -0.113 4.474 4.740 -0.254 0.000 0.184 102 N C 0.501 176.031 175.510 0.034 0.000 1.018 102 N CA 1.105 54.164 53.050 0.014 0.000 0.858 102 N CB 0.270 38.801 38.487 0.074 0.000 0.989 102 N HN 0.442 nan 8.380 nan 0.000 0.426 103 H N -3.213 115.858 119.070 0.003 0.000 2.960 103 H HA 0.485 4.888 4.556 -0.255 0.000 0.323 103 H C -1.189 174.067 175.328 -0.120 0.000 1.326 103 H CA -1.024 55.027 56.048 0.006 0.000 1.124 103 H CB 0.798 30.601 29.762 0.067 0.000 1.853 103 H HN -0.150 nan 8.280 nan 0.000 0.536 104 K N 0.530 120.945 120.400 0.024 0.000 2.371 104 K HA 0.750 4.917 4.320 -0.254 0.000 0.251 104 K C -1.168 175.460 176.600 0.047 0.000 0.934 104 K CA -0.877 55.267 56.287 -0.239 0.000 0.798 104 K CB 2.938 34.880 32.500 -0.930 0.000 1.204 104 K HN 0.730 nan 8.250 nan 0.000 0.427 105 A N 0.186 123.035 122.820 0.047 0.000 2.454 105 A HA 0.776 4.943 4.320 -0.254 0.000 0.302 105 A C 0.299 177.983 177.584 0.166 0.000 1.079 105 A CA -0.158 51.797 52.037 -0.136 0.000 0.731 105 A CB 1.364 19.749 19.000 -1.025 0.000 1.299 105 A HN 0.844 nan 8.150 nan 0.000 0.413 106 G N -0.441 108.342 108.800 -0.029 0.000 2.171 106 G HA2 0.249 4.056 3.960 -0.254 0.000 0.238 106 G HA3 0.249 4.056 3.960 -0.254 0.000 0.238 106 G C 0.585 175.393 174.900 -0.153 0.000 1.039 106 G CA 0.318 45.361 45.100 -0.096 0.000 0.759 106 G HN 2.239 nan 8.290 nan 0.000 0.501 107 A N -0.309 122.263 122.820 -0.413 0.000 2.547 107 A HA 0.431 4.598 4.320 -0.254 0.000 0.233 107 A C 1.390 178.842 177.584 -0.220 0.000 1.067 107 A CA 0.941 52.441 52.037 -0.895 0.000 0.763 107 A CB 0.299 18.939 19.000 -0.599 0.000 1.007 107 A HN 0.344 nan 8.150 nan 0.000 0.506 108 D N 0.230 120.497 120.400 -0.222 0.000 2.183 108 D HA 0.201 4.689 4.640 -0.254 0.000 0.203 108 D C 0.733 177.108 176.300 0.124 0.000 0.969 108 D CA 1.924 55.908 54.000 -0.027 0.000 0.842 108 D CB 0.133 40.904 40.800 -0.048 0.000 0.957 108 D HN 0.749 nan 8.370 nan 0.000 0.484 109 A N -0.125 122.744 122.820 0.082 0.000 2.586 109 A HA 0.473 4.640 4.320 -0.254 0.000 0.290 109 A C -0.252 177.121 177.584 -0.350 0.000 1.086 109 A CA -0.645 51.343 52.037 -0.082 0.000 0.665 109 A CB 1.102 20.049 19.000 -0.089 0.000 1.279 109 A HN 0.018 nan 8.150 nan 0.000 0.423 110 T N -0.943 113.170 114.554 -0.735 0.000 2.874 110 T HA 0.726 4.923 4.350 -0.254 0.000 0.281 110 T C -0.228 174.284 174.700 -0.313 0.000 0.994 110 T CA -0.345 61.344 62.100 -0.684 0.000 1.015 110 T CB 1.008 69.351 68.868 -0.874 0.000 1.028 110 T HN 0.632 nan 8.240 nan 0.000 0.523 111 E N 0.120 120.180 120.200 -0.234 0.000 2.367 111 E HA 0.322 4.519 4.350 -0.254 0.000 0.273 111 E C -1.327 175.114 176.600 -0.265 0.000 0.903 111 E CA -1.047 55.266 56.400 -0.144 0.000 0.764 111 E CB 1.514 31.242 29.700 0.047 0.000 1.252 111 E HN 0.616 nan 8.360 nan 0.000 0.446 112 D N 1.431 121.671 120.400 -0.266 0.000 2.348 112 D HA 0.266 4.754 4.640 -0.254 0.000 0.253 112 D C -0.720 175.234 176.300 -0.577 0.000 1.161 112 D CA 0.135 53.924 54.000 -0.352 0.000 0.876 112 D CB 1.420 42.065 40.800 -0.259 0.000 1.160 112 D HN -0.004 nan 8.370 nan 0.000 0.459 113 V N 1.989 121.506 119.914 -0.661 0.000 2.760 113 V HA 0.273 4.240 4.120 -0.254 0.000 0.309 113 V C 0.249 175.926 176.094 -0.695 0.000 1.077 113 V CA -0.865 60.855 62.300 -0.966 0.000 0.910 113 V CB 2.358 33.464 31.823 -1.195 0.000 1.008 113 V HN 0.436 nan 8.190 nan 0.000 0.424 114 T N 3.930 118.093 114.554 -0.652 0.000 2.780 114 T HA 0.717 4.914 4.350 -0.254 0.000 0.294 114 T C 0.112 174.613 174.700 -0.331 0.000 0.949 114 T CA 0.152 62.015 62.100 -0.396 0.000 1.074 114 T CB 1.173 69.874 68.868 -0.279 0.000 0.910 114 T HN 1.086 nan 8.240 nan 0.000 0.501 115 A N 2.583 125.223 122.820 -0.299 0.000 2.569 115 A HA 0.910 5.077 4.320 -0.254 0.000 0.290 115 A C -0.691 176.798 177.584 -0.159 0.000 1.136 115 A CA -0.856 51.088 52.037 -0.155 0.000 0.710 115 A CB 1.440 20.358 19.000 -0.137 0.000 1.303 115 A HN 0.937 nan 8.150 nan 0.000 0.413 116 V N -1.784 118.128 119.914 -0.004 0.000 2.876 116 V HA 0.711 4.678 4.120 -0.254 0.000 0.312 116 V C -0.571 175.587 176.094 0.106 0.000 1.085 116 V CA -0.817 61.502 62.300 0.032 0.000 0.945 116 V CB 1.446 33.296 31.823 0.046 0.000 1.017 116 V HN 0.922 nan 8.190 nan 0.000 0.428 117 E N 1.606 121.869 120.200 0.104 0.000 2.343 117 E HA 0.585 4.783 4.350 -0.254 0.000 0.269 117 E C -0.347 176.275 176.600 0.036 0.000 1.047 117 E CA -0.533 55.867 56.400 0.001 0.000 0.874 117 E CB 1.989 31.686 29.700 -0.005 0.000 1.033 117 E HN 0.915 nan 8.360 nan 0.000 0.409 118 V N -0.281 119.645 119.914 0.021 0.000 2.960 118 V HA 0.430 4.397 4.120 -0.254 0.000 0.315 118 V C -0.237 175.866 176.094 0.016 0.000 1.087 118 V CA -1.312 61.035 62.300 0.079 0.000 0.982 118 V CB 1.897 33.857 31.823 0.227 0.000 1.039 118 V HN 0.554 nan 8.190 nan 0.000 0.437 119 N N 3.715 122.430 118.700 0.025 0.000 2.452 119 N HA 0.274 4.861 4.740 -0.254 0.000 0.266 119 N C -1.332 174.158 175.510 -0.033 0.000 1.209 119 N CA -1.788 51.257 53.050 -0.008 0.000 0.929 119 N CB 1.372 39.859 38.487 0.001 0.000 1.063 119 N HN 0.572 nan 8.380 nan 0.000 0.472 120 P HA -0.114 nan 4.420 nan 0.000 0.219 120 P C 0.411 177.654 177.300 -0.095 0.000 1.146 120 P CA 1.139 64.195 63.100 -0.072 0.000 0.808 120 P CB 0.167 31.831 31.700 -0.059 0.000 0.779 121 A N -1.551 121.225 122.820 -0.074 0.000 2.238 121 A HA 0.071 4.238 4.320 -0.254 0.000 0.210 121 A C 0.981 178.520 177.584 -0.075 0.000 1.179 121 A CA 0.314 52.301 52.037 -0.083 0.000 0.827 121 A CB -0.541 18.426 19.000 -0.055 0.000 0.856 121 A HN 0.154 nan 8.150 nan 0.000 0.488 122 N N -0.634 118.033 118.700 -0.054 0.000 2.827 122 N HA 0.196 4.783 4.740 -0.254 0.000 0.240 122 N C -0.115 175.397 175.510 0.002 0.000 1.352 122 N CA -0.265 52.767 53.050 -0.029 0.000 0.760 122 N CB 0.511 38.993 38.487 -0.009 0.000 1.426 122 N HN 0.018 nan 8.380 nan 0.000 0.561 123 R N 0.529 121.013 120.500 -0.026 0.000 2.328 123 R HA 0.199 4.386 4.340 -0.254 0.000 0.207 123 R C 1.098 177.547 176.300 0.248 0.000 1.056 123 R CA 0.475 56.598 56.100 0.039 0.000 1.016 123 R CB -0.001 30.136 30.300 -0.271 0.000 0.872 123 R HN 0.439 nan 8.270 nan 0.000 0.471 124 N N 0.457 119.255 118.700 0.163 0.000 2.494 124 N HA -0.101 4.487 4.740 -0.254 0.000 0.182 124 N C 0.114 175.702 175.510 0.131 0.000 1.076 124 N CA 0.460 53.620 53.050 0.183 0.000 0.908 124 N CB 0.217 38.756 38.487 0.086 0.000 0.967 124 N HN 0.368 nan 8.380 nan 0.000 0.449 125 Q N 1.471 121.333 119.800 0.104 0.000 2.303 125 Q HA 0.131 4.318 4.340 -0.254 0.000 0.257 125 Q C -0.951 175.102 176.000 0.087 0.000 0.941 125 Q CA -0.302 55.545 55.803 0.074 0.000 0.931 125 Q CB 0.879 29.644 28.738 0.043 0.000 1.215 125 Q HN 0.146 nan 8.270 nan 0.000 0.437 126 E N 2.060 122.304 120.200 0.074 0.000 2.313 126 E HA 0.080 4.278 4.350 -0.254 0.000 0.276 126 E C 0.236 176.870 176.600 0.056 0.000 1.031 126 E CA 0.102 56.544 56.400 0.070 0.000 0.857 126 E CB 1.084 30.818 29.700 0.057 0.000 1.040 126 E HN 0.738 nan 8.360 nan 0.000 0.408 127 T N -1.711 112.878 114.554 0.058 0.000 3.084 127 T HA 0.127 4.325 4.350 -0.254 0.000 0.270 127 T C 0.310 175.050 174.700 0.066 0.000 1.008 127 T CA -0.432 61.697 62.100 0.048 0.000 0.900 127 T CB 0.202 69.088 68.868 0.031 0.000 1.084 127 T HN 0.312 nan 8.240 nan 0.000 0.538 128 S N -0.040 115.719 115.700 0.098 0.000 2.627 128 S HA 0.679 4.996 4.470 -0.254 0.000 0.283 128 S C -0.899 173.782 174.600 0.134 0.000 1.127 128 S CA -0.928 57.357 58.200 0.142 0.000 0.863 128 S CB 2.102 65.473 63.200 0.285 0.000 1.121 128 S HN 0.095 nan 8.310 nan 0.000 0.479 129 E N 1.462 121.745 120.200 0.138 0.000 2.397 129 E HA 0.166 4.363 4.350 -0.254 0.000 0.254 129 E C 0.282 176.991 176.600 0.181 0.000 1.231 129 E CA -0.298 56.173 56.400 0.118 0.000 0.954 129 E CB 0.334 30.085 29.700 0.085 0.000 1.024 129 E HN 0.827 nan 8.360 nan 0.000 0.481 130 E N 0.631 120.897 120.200 0.109 0.000 2.383 130 E HA 0.230 4.427 4.350 -0.254 0.000 0.264 130 E C -0.631 176.073 176.600 0.173 0.000 1.050 130 E CA -0.193 56.252 56.400 0.076 0.000 0.896 130 E CB 0.209 29.914 29.700 0.009 0.000 0.982 130 E HN 0.443 nan 8.360 nan 0.000 0.424 131 Y N -1.632 118.646 120.300 -0.036 0.000 2.638 131 Y HA 0.321 4.718 4.550 -0.254 0.000 0.335 131 Y C -1.208 174.615 175.900 -0.128 0.000 1.155 131 Y CA -1.533 56.527 58.100 -0.067 0.000 1.046 131 Y CB 0.915 39.349 38.460 -0.044 0.000 1.303 131 Y HN 0.284 nan 8.280 nan 0.000 0.460 132 Q N 3.178 122.997 119.800 0.032 0.000 2.267 132 Q HA 0.549 4.737 4.340 -0.254 0.000 0.255 132 Q C -0.303 175.601 176.000 -0.161 0.000 0.923 132 Q CA -0.376 55.340 55.803 -0.145 0.000 0.925 132 Q CB 2.136 30.799 28.738 -0.125 0.000 1.195 132 Q HN 0.844 nan 8.270 nan 0.000 0.417 133 I N -2.143 118.216 120.570 -0.350 0.000 3.108 133 I HA 0.566 4.583 4.170 -0.254 0.000 0.312 133 I C -0.667 175.222 176.117 -0.380 0.000 1.095 133 I CA -1.296 59.763 61.300 -0.403 0.000 1.000 133 I CB 2.176 39.756 38.000 -0.701 0.000 1.229 133 I HN 0.185 nan 8.210 nan 0.000 0.454 134 K N 2.730 122.922 120.400 -0.348 0.000 2.389 134 K HA 0.713 4.881 4.320 -0.254 0.000 0.261 134 K C -0.888 175.516 176.600 -0.326 0.000 1.014 134 K CA -0.505 55.580 56.287 -0.336 0.000 0.920 134 K CB 1.808 34.130 32.500 -0.296 0.000 1.149 134 K HN 0.772 nan 8.250 nan 0.000 0.444 135 A N 2.523 125.171 122.820 -0.288 0.000 2.325 135 A HA 0.429 4.596 4.320 -0.254 0.000 0.333 135 A C -1.277 176.265 177.584 -0.070 0.000 1.155 135 A CA -0.714 51.284 52.037 -0.065 0.000 0.814 135 A CB 0.373 19.407 19.000 0.057 0.000 1.206 135 A HN 0.775 nan 8.150 nan 0.000 0.482 136 W N 2.049 123.433 121.300 0.140 0.000 2.290 136 W HA 0.356 4.863 4.660 -0.254 0.000 0.408 136 W C 0.908 177.449 176.519 0.036 0.000 0.966 136 W CA 0.554 57.932 57.345 0.056 0.000 1.579 136 W CB 0.611 30.111 29.460 0.066 0.000 1.662 136 W HN 0.801 nan 8.180 nan 0.000 0.341 137 T N -3.293 111.379 114.554 0.196 0.000 3.058 137 T HA 0.001 4.198 4.350 -0.254 0.000 0.278 137 T C -0.069 174.887 174.700 0.427 0.000 0.974 137 T CA -0.317 61.997 62.100 0.356 0.000 0.893 137 T CB 0.109 69.270 68.868 0.488 0.000 1.138 137 T HN 0.066 nan 8.240 nan 0.000 0.529 138 D N 1.173 121.634 120.400 0.102 0.000 2.380 138 D HA 0.323 4.810 4.640 -0.254 0.000 0.230 138 D C -1.418 174.780 176.300 -0.170 0.000 1.154 138 D CA -0.857 53.154 54.000 0.018 0.000 0.859 138 D CB 0.030 40.826 40.800 -0.007 0.000 1.045 138 D HN 0.207 nan 8.370 nan 0.000 0.495 139 F N 3.228 123.091 119.950 -0.146 0.000 2.382 139 F HA 0.419 4.794 4.527 -0.254 0.000 0.361 139 F C 1.564 176.898 175.800 -0.777 0.000 1.109 139 F CA -0.726 57.026 58.000 -0.413 0.000 1.031 139 F CB 1.685 40.396 39.000 -0.481 0.000 1.234 139 F HN 0.273 nan 8.300 nan 0.000 0.445 140 R N 1.658 121.837 120.500 -0.535 0.000 2.307 140 R HA 0.207 4.395 4.340 -0.254 0.000 0.200 140 R C -0.545 175.617 176.300 -0.230 0.000 0.893 140 R CA -0.160 55.726 56.100 -0.357 0.000 1.042 140 R CB 0.242 30.471 30.300 -0.118 0.000 1.059 140 R HN 0.536 nan 8.270 nan 0.000 0.530 141 F N 0.881 120.941 119.950 0.182 0.000 2.797 141 F HA -0.139 4.235 4.527 -0.254 0.000 0.273 141 F C -1.618 174.236 175.800 0.091 0.000 1.020 141 F CA -0.203 57.891 58.000 0.158 0.000 0.961 141 F CB -1.219 37.790 39.000 0.016 0.000 1.020 141 F HN 0.117 nan 8.300 nan 0.000 0.840 142 P HA -0.108 nan 4.420 nan 0.000 0.222 142 P C 1.613 178.984 177.300 0.119 0.000 1.147 142 P CA 1.988 65.165 63.100 0.129 0.000 0.790 142 P CB 0.153 31.911 31.700 0.097 0.000 0.780 143 G N -0.445 108.450 108.800 0.159 0.000 2.838 143 G HA2 -0.064 3.744 3.960 -0.254 0.000 0.210 143 G HA3 -0.064 3.744 3.960 -0.254 0.000 0.210 143 G C 1.751 176.682 174.900 0.051 0.000 1.153 143 G CA -0.013 45.179 45.100 0.153 0.000 0.778 143 G HN 0.254 nan 8.290 nan 0.000 0.539 144 R N -0.483 119.928 120.500 -0.148 0.000 2.225 144 R HA 0.351 4.539 4.340 -0.254 0.000 0.194 144 R C 1.710 177.785 176.300 -0.374 0.000 0.957 144 R CA 1.186 56.866 56.100 -0.700 0.000 1.042 144 R CB -0.031 29.717 30.300 -0.920 0.000 1.004 144 R HN 0.311 nan 8.270 nan 0.000 0.509 145 G N 1.249 109.975 108.800 -0.123 0.000 2.583 145 G HA2 -0.374 3.433 3.960 -0.254 0.000 0.292 145 G HA3 -0.374 3.433 3.960 -0.254 0.000 0.292 145 G C 0.106 174.948 174.900 -0.097 0.000 1.203 145 G CA 0.362 45.424 45.100 -0.063 0.000 0.987 145 G HN 0.433 nan 8.290 nan 0.000 0.554 146 N N 1.572 120.206 118.700 -0.111 0.000 2.270 146 N HA 0.157 4.745 4.740 -0.254 0.000 0.198 146 N C 0.589 175.968 175.510 -0.219 0.000 1.117 146 N CA 0.909 53.882 53.050 -0.128 0.000 0.845 146 N CB 0.120 38.563 38.487 -0.074 0.000 0.980 146 N HN 0.592 nan 8.380 nan 0.000 0.486 147 T N 1.423 115.793 114.554 -0.308 0.000 2.871 147 T HA -0.050 4.147 4.350 -0.254 0.000 0.296 147 T C 0.459 174.863 174.700 -0.494 0.000 0.998 147 T CA 0.316 62.154 62.100 -0.436 0.000 1.162 147 T CB 0.304 68.870 68.868 -0.502 0.000 0.947 147 T HN 0.287 nan 8.240 nan 0.000 0.536 148 Y N 0.112 120.301 120.300 -0.184 0.000 3.035 148 Y HA -0.279 4.119 4.550 -0.254 0.000 0.474 148 Y C 0.993 176.538 175.900 -0.592 0.000 1.222 148 Y CA 1.305 59.185 58.100 -0.365 0.000 2.575 148 Y CB -1.741 36.342 38.460 -0.629 0.000 0.874 148 Y HN 0.776 nan 8.280 nan 0.000 0.516 149 S N 0.279 115.668 115.700 -0.518 0.000 2.584 149 S HA 0.486 4.803 4.470 -0.254 0.000 0.280 149 S C -0.396 174.058 174.600 -0.243 0.000 1.162 149 S CA -0.162 57.754 58.200 -0.473 0.000 0.951 149 S CB 1.130 63.750 63.200 -0.966 0.000 1.108 149 S HN 0.309 nan 8.310 nan 0.000 0.464 150 D N 3.097 123.446 120.400 -0.086 0.000 2.325 150 D HA 0.094 4.582 4.640 -0.254 0.000 0.225 150 D C 0.148 176.479 176.300 0.052 0.000 1.096 150 D CA -0.331 53.657 54.000 -0.018 0.000 0.844 150 D CB -0.364 40.430 40.800 -0.011 0.000 0.925 150 D HN 0.361 nan 8.370 nan 0.000 0.513 151 F N 2.053 121.950 119.950 -0.088 0.000 2.504 151 F HA 0.245 4.620 4.527 -0.254 0.000 0.369 151 F C 0.259 176.062 175.800 0.004 0.000 1.082 151 F CA -0.178 57.753 58.000 -0.115 0.000 1.216 151 F CB 0.552 39.426 39.000 -0.210 0.000 1.108 151 F HN -0.335 nan 8.300 nan 0.000 0.554 152 K N 5.697 125.767 120.400 -0.550 0.000 2.207 152 K HA 0.251 4.418 4.320 -0.254 0.000 0.255 152 K C -1.425 174.754 176.600 -0.703 0.000 0.941 152 K CA -0.519 55.567 56.287 -0.334 0.000 0.825 152 K CB 1.414 33.772 32.500 -0.236 0.000 1.119 152 K HN 0.592 nan 8.250 nan 0.000 0.430 153 W N 1.761 122.790 121.300 -0.452 0.000 2.449 153 W HA 0.365 4.872 4.660 -0.255 0.000 0.331 153 W C 0.823 177.082 176.519 -0.432 0.000 1.119 153 W CA -0.122 57.056 57.345 -0.277 0.000 1.240 153 W CB 0.811 30.255 29.460 -0.028 0.000 1.251 153 W HN 0.401 nan 8.180 nan 0.000 0.576 154 H N 1.287 120.449 119.070 0.154 0.000 2.931 154 H HA 0.050 4.454 4.556 -0.254 0.000 0.331 154 H C 1.112 176.367 175.328 -0.120 0.000 1.273 154 H CA -0.791 55.130 56.048 -0.213 0.000 1.171 154 H CB 0.780 29.945 29.762 -0.995 0.000 1.898 154 H HN 0.751 nan 8.280 nan 0.000 0.562 155 W N 1.609 122.990 121.300 0.135 0.000 2.325 155 W HA -0.246 4.261 4.660 -0.255 0.000 0.299 155 W C 1.080 177.812 176.519 0.355 0.000 1.215 155 W CA 1.468 59.014 57.345 0.336 0.000 1.244 155 W CB -1.303 28.143 29.460 -0.024 0.000 1.140 155 W HN 0.633 nan 8.180 nan 0.000 0.523 156 Y N 0.168 119.901 120.300 -0.946 0.000 2.616 156 Y HA 0.084 4.481 4.550 -0.255 0.000 0.296 156 Y C 1.584 177.198 175.900 -0.476 0.000 1.154 156 Y CA 1.329 58.834 58.100 -0.991 0.000 1.325 156 Y CB -1.866 35.668 38.460 -1.543 0.000 1.007 156 Y HN 0.098 nan 8.280 nan 0.000 0.542 157 H N -1.064 117.792 119.070 -0.357 0.000 2.539 157 H HA 0.262 4.665 4.556 -0.254 0.000 0.269 157 H C -0.809 174.245 175.328 -0.456 0.000 0.980 157 H CA -0.358 55.386 56.048 -0.507 0.000 1.152 157 H CB 0.090 29.409 29.762 -0.738 0.000 1.407 157 H HN 0.192 nan 8.280 nan 0.000 0.564 158 F N -0.505 119.641 119.950 0.325 0.000 2.561 158 F HA 0.206 4.580 4.527 -0.255 0.000 0.321 158 F C 0.789 176.717 175.800 0.213 0.000 1.065 158 F CA -1.129 57.043 58.000 0.287 0.000 0.934 158 F CB 1.556 40.778 39.000 0.371 0.000 1.215 158 F HN -0.095 nan 8.300 nan 0.000 0.471 159 D N 0.464 121.035 120.400 0.284 0.000 2.305 159 D HA 0.276 4.764 4.640 -0.254 0.000 0.206 159 D C 0.810 176.872 176.300 -0.396 0.000 0.974 159 D CA 0.865 54.888 54.000 0.038 0.000 0.871 159 D CB 0.696 41.606 40.800 0.184 0.000 0.947 159 D HN 0.691 nan 8.370 nan 0.000 0.516 160 G N -0.848 107.659 108.800 -0.488 0.000 2.342 160 G HA2 0.573 4.380 3.960 -0.254 0.000 0.297 160 G HA3 0.573 4.380 3.960 -0.254 0.000 0.297 160 G C -1.799 172.908 174.900 -0.322 0.000 1.313 160 G CA 0.030 44.584 45.100 -0.911 0.000 0.830 160 G HN 0.244 nan 8.290 nan 0.000 0.506 161 A N -1.068 121.710 122.820 -0.071 0.000 2.557 161 A HA 0.769 4.936 4.320 -0.254 0.000 0.292 161 A C -0.983 176.754 177.584 0.255 0.000 1.139 161 A CA 0.533 52.740 52.037 0.283 0.000 0.665 161 A CB 1.541 20.798 19.000 0.428 0.000 1.285 161 A HN 1.275 nan 8.150 nan 0.000 0.433 162 D N -0.961 119.682 120.400 0.404 0.000 2.571 162 D HA 0.157 4.645 4.640 -0.254 0.000 0.239 162 D C -0.284 176.380 176.300 0.608 0.000 1.267 162 D CA 0.068 54.273 54.000 0.342 0.000 0.823 162 D CB 0.302 41.253 40.800 0.252 0.000 1.056 162 D HN 0.505 nan 8.370 nan 0.000 0.494 163 W N 1.408 122.990 121.300 0.470 0.000 3.259 163 W HA 0.364 4.872 4.660 -0.254 0.000 0.331 163 W C -2.099 174.602 176.519 0.303 0.000 1.144 163 W CA -0.719 56.876 57.345 0.418 0.000 1.227 163 W CB 2.159 31.818 29.460 0.332 0.000 1.371 163 W HN -0.204 nan 8.180 nan 0.000 0.491 164 D N 3.362 123.517 120.400 -0.408 0.000 2.381 164 D HA 0.126 4.614 4.640 -0.254 0.000 0.235 164 D C 0.608 176.457 176.300 -0.752 0.000 1.068 164 D CA 0.017 53.688 54.000 -0.548 0.000 0.832 164 D CB 1.756 42.240 40.800 -0.526 0.000 1.101 164 D HN 0.394 nan 8.370 nan 0.000 0.515 165 E N 1.970 121.971 120.200 -0.332 0.000 2.274 165 E HA -0.070 4.127 4.350 -0.254 0.000 0.194 165 E C 1.220 177.758 176.600 -0.102 0.000 0.996 165 E CA 0.894 57.275 56.400 -0.033 0.000 0.840 165 E CB 0.193 29.972 29.700 0.132 0.000 0.772 165 E HN 0.385 nan 8.360 nan 0.000 0.491 166 S N -0.033 115.559 115.700 -0.181 0.000 2.335 166 S HA -0.049 4.268 4.470 -0.254 0.000 0.216 166 S C 1.794 176.326 174.600 -0.114 0.000 1.032 166 S CA 1.226 59.349 58.200 -0.128 0.000 1.000 166 S CB -0.119 63.000 63.200 -0.134 0.000 0.928 166 S HN 0.271 nan 8.310 nan 0.000 0.434 167 R N 0.771 121.182 120.500 -0.149 0.000 2.275 167 R HA 0.171 4.358 4.340 -0.254 0.000 0.199 167 R C -0.234 175.963 176.300 -0.171 0.000 0.989 167 R CA 0.240 56.265 56.100 -0.124 0.000 1.016 167 R CB -0.026 30.222 30.300 -0.086 0.000 0.918 167 R HN 0.286 nan 8.270 nan 0.000 0.473 168 K N 1.115 121.308 120.400 -0.345 0.000 3.393 168 K HA -0.163 4.005 4.320 -0.254 0.000 0.272 168 K C -0.599 175.641 176.600 -0.599 0.000 1.004 168 K CA 0.724 56.701 56.287 -0.516 0.000 0.764 168 K CB -1.828 30.702 32.500 0.050 0.000 1.373 168 K HN 0.427 nan 8.250 nan 0.000 0.458 169 I N -3.523 116.564 120.570 -0.805 0.000 2.730 169 I HA 0.503 4.520 4.170 -0.254 0.000 0.298 169 I C -0.312 175.729 176.117 -0.126 0.000 1.089 169 I CA -0.901 60.228 61.300 -0.285 0.000 1.041 169 I CB 2.407 40.387 38.000 -0.033 0.000 1.235 169 I HN -0.013 nan 8.210 nan 0.000 0.423 170 S N 4.629 120.467 115.700 0.230 0.000 2.448 170 S HA 0.640 4.957 4.470 -0.254 0.000 0.320 170 S C -0.481 174.166 174.600 0.079 0.000 1.071 170 S CA -0.593 57.826 58.200 0.364 0.000 1.113 170 S CB 0.194 63.655 63.200 0.435 0.000 0.972 170 S HN 0.649 nan 8.310 nan 0.000 0.465 171 R N 3.076 123.491 120.500 -0.140 0.000 2.831 171 R HA 0.489 4.676 4.340 -0.254 0.000 0.266 171 R C -0.962 175.011 176.300 -0.545 0.000 1.051 171 R CA -0.823 55.005 56.100 -0.454 0.000 0.943 171 R CB 0.764 30.520 30.300 -0.907 0.000 1.228 171 R HN 0.614 nan 8.270 nan 0.000 0.467 172 I N 2.244 122.526 120.570 -0.479 0.000 2.291 172 I HA 0.246 4.263 4.170 -0.254 0.000 0.292 172 I C -0.534 175.359 176.117 -0.374 0.000 1.064 172 I CA -0.199 60.841 61.300 -0.433 0.000 1.269 172 I CB 0.122 37.938 38.000 -0.305 0.000 1.418 172 I HN 0.166 nan 8.210 nan 0.000 0.485 173 F N 5.938 125.841 119.950 -0.078 0.000 2.405 173 F HA 0.376 4.750 4.527 -0.254 0.000 0.355 173 F C 0.569 176.371 175.800 0.003 0.000 1.121 173 F CA -0.616 57.386 58.000 0.004 0.000 1.112 173 F CB 0.952 39.995 39.000 0.072 0.000 1.126 173 F HN 0.338 nan 8.300 nan 0.000 0.481 174 K N 4.081 124.583 120.400 0.169 0.000 2.213 174 K HA 0.438 4.606 4.320 -0.254 0.000 0.270 174 K C -1.089 175.566 176.600 0.093 0.000 1.002 174 K CA -0.567 55.637 56.287 -0.138 0.000 0.868 174 K CB 0.633 32.928 32.500 -0.342 0.000 1.093 174 K HN 0.276 nan 8.250 nan 0.000 0.454 175 F N 2.532 122.436 119.950 -0.076 0.000 2.389 175 F HA 0.340 4.714 4.527 -0.254 0.000 0.337 175 F C 1.105 176.902 175.800 -0.005 0.000 1.112 175 F CA -0.741 57.261 58.000 0.004 0.000 1.192 175 F CB 0.563 39.687 39.000 0.208 0.000 1.185 175 F HN 0.309 nan 8.300 nan 0.000 0.552 176 R N 0.853 121.447 120.500 0.156 0.000 2.312 176 R HA 0.641 4.828 4.340 -0.254 0.000 0.311 176 R C 0.423 176.844 176.300 0.202 0.000 1.004 176 R CA -0.135 56.022 56.100 0.095 0.000 0.902 176 R CB 1.337 31.630 30.300 -0.012 0.000 1.073 176 R HN 0.928 nan 8.270 nan 0.000 0.457 177 G N 1.492 110.432 108.800 0.232 0.000 3.159 177 G HA2 0.085 3.892 3.960 -0.254 0.000 0.150 177 G HA3 0.085 3.892 3.960 -0.254 0.000 0.150 177 G C -1.107 173.883 174.900 0.150 0.000 1.193 177 G CA -0.295 45.001 45.100 0.328 0.000 1.177 177 G HN 0.322 nan 8.290 nan 0.000 0.635 178 E N 1.462 121.721 120.200 0.098 0.000 2.070 178 E HA 0.462 4.659 4.350 -0.254 0.000 0.261 178 E C 0.542 177.158 176.600 0.026 0.000 0.926 178 E CA 0.125 56.545 56.400 0.033 0.000 0.760 178 E CB 0.610 30.300 29.700 -0.016 0.000 1.133 178 E HN 1.443 nan 8.360 nan 0.000 0.420 179 G N 3.473 112.291 108.800 0.030 0.000 2.221 179 G HA2 -0.272 3.535 3.960 -0.254 0.000 0.265 179 G HA3 -0.272 3.535 3.960 -0.254 0.000 0.265 179 G C 0.283 175.203 174.900 0.033 0.000 1.041 179 G CA 0.000 45.115 45.100 0.024 0.000 0.807 179 G HN 0.249 nan 8.290 nan 0.000 0.502 180 K N 0.027 120.455 120.400 0.047 0.000 2.401 180 K HA 0.609 4.776 4.320 -0.254 0.000 0.278 180 K C 0.438 177.021 176.600 -0.027 0.000 1.018 180 K CA 0.902 57.213 56.287 0.041 0.000 0.981 180 K CB 1.360 33.909 32.500 0.082 0.000 0.933 180 K HN 1.242 nan 8.250 nan 0.000 0.477 181 A N 3.323 126.117 122.820 -0.042 0.000 2.605 181 A HA 0.361 4.528 4.320 -0.254 0.000 0.294 181 A C -1.658 175.927 177.584 0.002 0.000 1.062 181 A CA -0.972 51.017 52.037 -0.081 0.000 0.682 181 A CB 0.365 19.381 19.000 0.026 0.000 1.278 181 A HN 0.680 nan 8.150 nan 0.000 0.410 182 W N 1.780 123.168 121.300 0.147 0.000 2.293 182 W HA 0.214 4.721 4.660 -0.254 0.000 0.342 182 W C -0.006 176.641 176.519 0.213 0.000 1.274 182 W CA 0.280 57.734 57.345 0.183 0.000 1.290 182 W CB 0.423 29.998 29.460 0.193 0.000 1.176 182 W HN 0.572 nan 8.180 nan 0.000 0.570 183 D N 1.640 122.345 120.400 0.508 0.000 2.382 183 D HA 0.034 4.521 4.640 -0.254 0.000 0.240 183 D C -0.494 176.065 176.300 0.431 0.000 1.146 183 D CA 0.334 54.564 54.000 0.383 0.000 0.897 183 D CB 0.656 41.652 40.800 0.326 0.000 1.197 183 D HN 0.370 nan 8.370 nan 0.000 0.432 184 W N 1.399 122.758 121.300 0.098 0.000 3.274 184 W HA 0.195 4.703 4.660 -0.254 0.000 0.327 184 W C -0.948 175.554 176.519 -0.029 0.000 1.172 184 W CA -0.609 56.741 57.345 0.008 0.000 1.217 184 W CB 1.532 31.018 29.460 0.043 0.000 1.376 184 W HN 0.336 nan 8.180 nan 0.000 0.507 185 E N 3.324 123.051 120.200 -0.787 0.000 2.249 185 E HA 0.467 4.664 4.350 -0.254 0.000 0.280 185 E C -0.649 174.921 176.600 -1.716 0.000 1.016 185 E CA -0.271 54.984 56.400 -1.910 0.000 0.830 185 E CB 1.614 30.346 29.700 -1.613 0.000 1.081 185 E HN 0.317 nan 8.360 nan 0.000 0.395 186 V N 0.444 119.440 119.914 -1.530 0.000 3.156 186 V HA 0.514 4.482 4.120 -0.254 0.000 0.310 186 V C -0.008 175.845 176.094 -0.401 0.000 1.234 186 V CA -1.127 60.687 62.300 -0.811 0.000 1.065 186 V CB 1.231 32.962 31.823 -0.152 0.000 1.088 186 V HN 0.672 nan 8.190 nan 0.000 0.451 187 S N 0.720 116.450 115.700 0.051 0.000 2.558 187 S HA 0.095 4.412 4.470 -0.254 0.000 0.291 187 S C 1.294 176.061 174.600 0.280 0.000 1.306 187 S CA 0.325 58.657 58.200 0.221 0.000 1.056 187 S CB 0.602 63.896 63.200 0.157 0.000 0.836 187 S HN 1.934 nan 8.310 nan 0.000 0.504 188 S N 2.604 118.496 115.700 0.319 0.000 2.593 188 S HA 0.163 4.480 4.470 -0.254 0.000 0.217 188 S C 0.199 174.913 174.600 0.190 0.000 0.966 188 S CA -0.338 58.063 58.200 0.335 0.000 0.914 188 S CB -0.363 63.043 63.200 0.343 0.000 0.776 188 S HN 0.828 nan 8.310 nan 0.000 0.523 189 E N 2.569 122.874 120.200 0.175 0.000 2.442 189 E HA 0.092 4.289 4.350 -0.254 0.000 0.262 189 E C 0.011 176.534 176.600 -0.128 0.000 1.004 189 E CA -0.016 56.416 56.400 0.054 0.000 0.928 189 E CB 0.080 29.866 29.700 0.143 0.000 0.937 189 E HN 0.302 nan 8.360 nan 0.000 0.446 190 N N 1.941 120.534 118.700 -0.179 0.000 2.741 190 N HA -0.274 4.313 4.740 -0.254 0.000 0.250 190 N C 0.783 176.226 175.510 -0.112 0.000 1.115 190 N CA 1.002 53.921 53.050 -0.218 0.000 0.724 190 N CB -1.448 36.775 38.487 -0.441 0.000 1.090 190 N HN 0.927 nan 8.380 nan 0.000 0.558 191 G N 0.283 109.064 108.800 -0.031 0.000 2.990 191 G HA2 -0.376 3.431 3.960 -0.254 0.000 0.225 191 G HA3 -0.376 3.431 3.960 -0.254 0.000 0.225 191 G C -0.112 174.830 174.900 0.071 0.000 1.304 191 G CA 0.697 45.804 45.100 0.011 0.000 0.816 191 G HN 0.759 nan 8.290 nan 0.000 0.528 192 N N -1.037 117.695 118.700 0.052 0.000 2.542 192 N HA 0.344 4.932 4.740 -0.254 0.000 0.288 192 N C -1.157 174.397 175.510 0.073 0.000 1.115 192 N CA -0.505 52.636 53.050 0.151 0.000 0.924 192 N CB 1.009 39.586 38.487 0.150 0.000 1.526 192 N HN 0.097 nan 8.380 nan 0.000 0.515 193 Y N 2.467 122.803 120.300 0.060 0.000 2.683 193 Y HA 0.176 4.573 4.550 -0.255 0.000 0.297 193 Y C 1.419 177.379 175.900 0.099 0.000 1.147 193 Y CA -0.672 57.462 58.100 0.057 0.000 1.274 193 Y CB -0.190 38.331 38.460 0.101 0.000 1.143 193 Y HN 0.633 nan 8.280 nan 0.000 0.527 194 D N -0.122 120.382 120.400 0.173 0.000 2.104 194 D HA -0.253 4.234 4.640 -0.254 0.000 0.194 194 D C 0.219 176.563 176.300 0.073 0.000 0.994 194 D CA 1.118 55.218 54.000 0.168 0.000 0.830 194 D CB -0.299 40.665 40.800 0.273 0.000 0.959 194 D HN 0.246 nan 8.370 nan 0.000 0.452 195 Y N 0.311 120.459 120.300 -0.254 0.000 2.402 195 Y HA 0.275 4.672 4.550 -0.254 0.000 0.333 195 Y C 0.665 176.516 175.900 -0.081 0.000 1.076 195 Y CA -0.193 57.765 58.100 -0.237 0.000 1.299 195 Y CB 0.843 38.959 38.460 -0.575 0.000 1.197 195 Y HN 0.004 nan 8.280 nan 0.000 0.517 196 L N 5.969 126.545 121.223 -1.078 0.000 2.666 196 L HA 0.461 4.648 4.340 -0.254 0.000 0.184 196 L C -0.457 175.918 176.870 -0.826 0.000 1.092 196 L CA 0.791 55.155 54.840 -0.793 0.000 0.857 196 L CB 0.276 41.795 42.059 -0.900 0.000 1.281 196 L HN 0.713 nan 8.230 nan 0.000 0.489 197 M N -4.151 114.851 119.600 -0.996 0.000 2.773 197 M HA 0.415 4.742 4.480 -0.254 0.000 0.270 197 M C -0.635 175.388 176.300 -0.461 0.000 1.238 197 M CA -0.824 54.056 55.300 -0.700 0.000 0.832 197 M CB 1.531 33.628 32.600 -0.839 0.000 1.672 197 M HN 0.110 nan 8.290 nan 0.000 0.480 198 Y N -0.735 119.512 120.300 -0.087 0.000 2.896 198 Y HA -0.180 4.217 4.550 -0.255 0.000 0.464 198 Y C 0.507 176.502 175.900 0.158 0.000 1.198 198 Y CA 0.882 58.995 58.100 0.021 0.000 2.486 198 Y CB -1.844 36.568 38.460 -0.081 0.000 1.234 198 Y HN 1.121 nan 8.280 nan 0.000 0.634 199 A N 1.188 124.173 122.820 0.275 0.000 2.279 199 A HA 0.475 4.642 4.320 -0.254 0.000 0.306 199 A C -0.712 176.968 177.584 0.160 0.000 1.300 199 A CA 0.100 52.150 52.037 0.021 0.000 0.925 199 A CB 0.144 18.787 19.000 -0.597 0.000 1.152 199 A HN 0.462 nan 8.150 nan 0.000 0.544 200 D N 2.718 123.327 120.400 0.349 0.000 2.339 200 D HA 0.322 4.809 4.640 -0.254 0.000 0.256 200 D C 0.088 176.691 176.300 0.505 0.000 1.214 200 D CA 0.121 54.361 54.000 0.401 0.000 0.877 200 D CB 0.790 41.893 40.800 0.505 0.000 1.111 200 D HN 0.266 nan 8.370 nan 0.000 0.478 201 V N 4.029 124.138 119.914 0.326 0.000 2.655 201 V HA 0.002 3.969 4.120 -0.254 0.000 0.300 201 V C 0.554 176.561 176.094 -0.146 0.000 1.044 201 V CA -0.011 62.302 62.300 0.022 0.000 1.095 201 V CB 1.098 32.701 31.823 -0.366 0.000 0.952 201 V HN 0.598 nan 8.190 nan 0.000 0.485 202 D N 3.579 123.886 120.400 -0.155 0.000 2.441 202 D HA 0.155 4.642 4.640 -0.254 0.000 0.221 202 D C 0.147 176.311 176.300 -0.226 0.000 1.156 202 D CA -0.178 53.788 54.000 -0.056 0.000 0.896 202 D CB 0.374 41.228 40.800 0.091 0.000 1.028 202 D HN 0.486 nan 8.370 nan 0.000 0.509 203 Y N 1.552 121.859 120.300 0.013 0.000 2.477 203 Y HA 0.066 4.463 4.550 -0.254 0.000 0.303 203 Y C 1.408 177.305 175.900 -0.005 0.000 1.202 203 Y CA -0.009 58.011 58.100 -0.134 0.000 1.282 203 Y CB 0.319 38.578 38.460 -0.335 0.000 1.071 203 Y HN 0.393 nan 8.280 nan 0.000 0.510 204 D N -1.816 118.676 120.400 0.153 0.000 2.305 204 D HA -0.099 4.388 4.640 -0.254 0.000 0.206 204 D C 0.618 176.990 176.300 0.119 0.000 0.974 204 D CA 0.615 54.699 54.000 0.140 0.000 0.871 204 D CB -0.091 40.783 40.800 0.123 0.000 0.947 204 D HN 0.248 nan 8.370 nan 0.000 0.516 205 H N 2.796 121.883 119.070 0.028 0.000 2.878 205 H HA 0.041 4.444 4.556 -0.255 0.000 0.290 205 H C -1.443 173.905 175.328 0.034 0.000 1.065 205 H CA -1.430 54.638 56.048 0.032 0.000 1.477 205 H CB 1.688 31.473 29.762 0.038 0.000 1.484 205 H HN -0.091 nan 8.280 nan 0.000 0.504 206 P HA -0.150 nan 4.420 nan 0.000 0.218 206 P C 0.701 178.123 177.300 0.204 0.000 1.148 206 P CA 0.992 64.174 63.100 0.135 0.000 0.822 206 P CB 0.646 32.371 31.700 0.041 0.000 0.784 207 D N -0.313 120.314 120.400 0.377 0.000 2.149 207 D HA -0.081 4.407 4.640 -0.254 0.000 0.201 207 D C 2.174 178.416 176.300 -0.096 0.000 0.972 207 D CA 0.715 54.831 54.000 0.195 0.000 0.835 207 D CB -0.901 40.093 40.800 0.322 0.000 0.966 207 D HN 0.014 nan 8.370 nan 0.000 0.476 208 V N 0.799 120.645 119.914 -0.114 0.000 2.343 208 V HA -0.210 3.758 4.120 -0.254 0.000 0.247 208 V C 2.649 178.674 176.094 -0.115 0.000 1.051 208 V CA 1.031 63.111 62.300 -0.367 0.000 1.036 208 V CB -0.425 31.192 31.823 -0.342 0.000 0.654 208 V HN 0.055 nan 8.190 nan 0.000 0.451 209 V N 0.368 120.324 119.914 0.069 0.000 2.255 209 V HA -0.302 3.665 4.120 -0.254 0.000 0.247 209 V C 2.716 178.976 176.094 0.277 0.000 1.051 209 V CA 2.282 64.740 62.300 0.262 0.000 1.018 209 V CB -1.242 30.761 31.823 0.300 0.000 0.641 209 V HN 0.569 nan 8.190 nan 0.000 0.445 210 A N -0.079 122.824 122.820 0.138 0.000 1.902 210 A HA -0.257 3.911 4.320 -0.254 0.000 0.217 210 A C 2.206 179.823 177.584 0.056 0.000 1.181 210 A CA 2.065 54.164 52.037 0.102 0.000 0.623 210 A CB -0.567 18.470 19.000 0.060 0.000 0.818 210 A HN 0.566 nan 8.150 nan 0.000 0.443 211 E N -0.020 120.108 120.200 -0.121 0.000 2.077 211 E HA -0.125 4.072 4.350 -0.254 0.000 0.193 211 E C 1.935 178.567 176.600 0.054 0.000 0.989 211 E CA 2.126 58.383 56.400 -0.238 0.000 0.800 211 E CB -0.713 28.404 29.700 -0.972 0.000 0.746 211 E HN 0.502 nan 8.360 nan 0.000 0.452 212 T N 0.462 115.121 114.554 0.176 0.000 2.867 212 T HA -0.052 4.146 4.350 -0.254 0.000 0.268 212 T C 1.649 176.779 174.700 0.717 0.000 1.057 212 T CA 1.314 63.696 62.100 0.470 0.000 1.136 212 T CB -0.113 69.080 68.868 0.542 0.000 0.874 212 T HN 0.186 nan 8.240 nan 0.000 0.466 213 K N 1.098 121.827 120.400 0.549 0.000 2.057 213 K HA -0.052 4.115 4.320 -0.254 0.000 0.206 213 K C 2.374 179.076 176.600 0.169 0.000 1.050 213 K CA 1.050 57.511 56.287 0.290 0.000 0.935 213 K CB -0.100 32.495 32.500 0.159 0.000 0.715 213 K HN 0.228 nan 8.250 nan 0.000 0.439 214 K N 0.347 120.870 120.400 0.205 0.000 2.063 214 K HA -0.231 3.937 4.320 -0.254 0.000 0.208 214 K C 1.981 178.751 176.600 0.285 0.000 1.048 214 K CA 1.695 58.101 56.287 0.199 0.000 0.928 214 K CB -0.238 32.370 32.500 0.180 0.000 0.713 214 K HN 0.268 nan 8.250 nan 0.000 0.442 215 W N 1.009 122.431 121.300 0.204 0.000 2.358 215 W HA -0.058 4.450 4.660 -0.255 0.000 0.303 215 W C 1.818 178.504 176.519 0.278 0.000 1.208 215 W CA 2.158 59.571 57.345 0.113 0.000 1.274 215 W CB -0.784 28.550 29.460 -0.210 0.000 1.138 215 W HN 0.177 nan 8.180 nan 0.000 0.515 216 G N 0.906 109.760 108.800 0.091 0.000 2.440 216 G HA2 -0.298 3.510 3.960 -0.254 0.000 0.218 216 G HA3 -0.298 3.510 3.960 -0.254 0.000 0.218 216 G C 1.516 176.258 174.900 -0.262 0.000 1.154 216 G CA 1.519 46.491 45.100 -0.212 0.000 0.767 216 G HN 0.381 nan 8.290 nan 0.000 0.552 217 I N -1.167 119.308 120.570 -0.158 0.000 2.252 217 I HA -0.082 3.935 4.170 -0.254 0.000 0.245 217 I C 2.477 178.569 176.117 -0.041 0.000 1.102 217 I CA 0.949 62.191 61.300 -0.097 0.000 1.385 217 I CB -0.212 37.756 38.000 -0.053 0.000 1.064 217 I HN 0.396 nan 8.210 nan 0.000 0.414 218 W N 0.959 122.167 121.300 -0.153 0.000 2.335 218 W HA -0.331 4.176 4.660 -0.254 0.000 0.311 218 W C 2.606 179.025 176.519 -0.168 0.000 1.213 218 W CA 1.686 58.964 57.345 -0.112 0.000 1.274 218 W CB -0.539 28.932 29.460 0.018 0.000 1.148 218 W HN 0.184 nan 8.180 nan 0.000 0.498 219 Y N 1.191 121.220 120.300 -0.452 0.000 2.145 219 Y HA -0.157 4.240 4.550 -0.255 0.000 0.286 219 Y C 2.329 177.987 175.900 -0.403 0.000 1.145 219 Y CA 2.446 60.202 58.100 -0.575 0.000 1.148 219 Y CB -1.234 36.761 38.460 -0.775 0.000 0.981 219 Y HN 0.013 nan 8.280 nan 0.000 0.507 220 A N 0.551 123.213 122.820 -0.263 0.000 1.883 220 A HA -0.234 3.933 4.320 -0.254 0.000 0.217 220 A C 2.150 179.534 177.584 -0.333 0.000 1.186 220 A CA 2.005 53.859 52.037 -0.306 0.000 0.624 220 A CB -0.806 18.084 19.000 -0.183 0.000 0.822 220 A HN 0.570 nan 8.150 nan 0.000 0.444 221 N N -0.588 117.922 118.700 -0.317 0.000 2.188 221 N HA -0.124 4.463 4.740 -0.254 0.000 0.184 221 N C 1.722 177.004 175.510 -0.381 0.000 1.018 221 N CA 1.516 54.389 53.050 -0.295 0.000 0.858 221 N CB -0.335 38.017 38.487 -0.226 0.000 0.989 221 N HN 0.623 nan 8.380 nan 0.000 0.426 222 E N 0.722 120.553 120.200 -0.615 0.000 2.110 222 E HA 0.016 4.214 4.350 -0.254 0.000 0.193 222 E C 1.443 177.781 176.600 -0.438 0.000 0.988 222 E CA 0.873 56.874 56.400 -0.665 0.000 0.804 222 E CB -0.017 28.941 29.700 -1.236 0.000 0.745 222 E HN 0.309 nan 8.360 nan 0.000 0.458 223 L N -0.628 120.336 121.223 -0.432 0.000 2.693 223 L HA 0.233 4.421 4.340 -0.254 0.000 0.235 223 L C 0.172 176.878 176.870 -0.274 0.000 1.127 223 L CA 0.077 54.706 54.840 -0.352 0.000 0.914 223 L CB 0.260 42.070 42.059 -0.415 0.000 1.193 223 L HN -0.087 nan 8.230 nan 0.000 0.502 224 S N 1.211 116.768 115.700 -0.239 0.000 3.631 224 S HA -0.153 4.165 4.470 -0.254 0.000 0.366 224 S C 0.384 174.926 174.600 -0.096 0.000 0.993 224 S CA 0.251 58.372 58.200 -0.131 0.000 1.167 224 S CB -1.784 61.408 63.200 -0.013 0.000 0.909 224 S HN 0.281 nan 8.310 nan 0.000 0.478 225 L N 1.159 122.241 121.223 -0.234 0.000 2.461 225 L HA 0.166 4.353 4.340 -0.254 0.000 0.272 225 L C 1.395 178.155 176.870 -0.185 0.000 1.197 225 L CA 0.038 54.734 54.840 -0.240 0.000 0.836 225 L CB 0.273 42.071 42.059 -0.435 0.000 1.105 225 L HN 0.241 nan 8.230 nan 0.000 0.477 226 D N 1.271 121.641 120.400 -0.050 0.000 2.379 226 D HA 0.218 4.705 4.640 -0.254 0.000 0.208 226 D C 0.662 176.975 176.300 0.022 0.000 1.065 226 D CA 0.435 54.449 54.000 0.023 0.000 0.848 226 D CB 1.392 42.292 40.800 0.167 0.000 0.949 226 D HN 0.743 nan 8.370 nan 0.000 0.509 227 G N -0.136 108.592 108.800 -0.120 0.000 2.340 227 G HA2 0.409 4.216 3.960 -0.254 0.000 0.299 227 G HA3 0.409 4.216 3.960 -0.254 0.000 0.299 227 G C -1.961 172.648 174.900 -0.484 0.000 1.291 227 G CA -0.813 44.043 45.100 -0.406 0.000 0.841 227 G HN -0.039 nan 8.290 nan 0.000 0.500 228 F N -0.430 119.468 119.950 -0.087 0.000 2.626 228 F HA 0.797 5.171 4.527 -0.255 0.000 0.311 228 F C 0.086 175.861 175.800 -0.041 0.000 1.088 228 F CA -1.028 57.016 58.000 0.074 0.000 0.949 228 F CB 2.429 41.541 39.000 0.186 0.000 1.322 228 F HN 0.402 nan 8.300 nan 0.000 0.461 229 R N 2.783 123.428 120.500 0.241 0.000 2.409 229 R HA 0.548 4.736 4.340 -0.254 0.000 0.313 229 R C -1.557 174.776 176.300 0.055 0.000 0.953 229 R CA -0.315 55.754 56.100 -0.052 0.000 0.849 229 R CB 0.864 30.854 30.300 -0.516 0.000 1.171 229 R HN 0.776 nan 8.270 nan 0.000 0.458 230 I N 3.746 124.315 120.570 -0.002 0.000 2.312 230 I HA 0.080 4.097 4.170 -0.254 0.000 0.291 230 I C 0.340 176.479 176.117 0.036 0.000 1.031 230 I CA -0.554 60.743 61.300 -0.005 0.000 1.293 230 I CB 1.216 39.178 38.000 -0.062 0.000 1.403 230 I HN 0.500 nan 8.210 nan 0.000 0.484 231 D N 5.586 126.046 120.400 0.100 0.000 2.382 231 D HA 0.346 4.834 4.640 -0.254 0.000 0.245 231 D C 0.761 177.102 176.300 0.068 0.000 1.120 231 D CA 0.415 54.504 54.000 0.149 0.000 0.890 231 D CB 0.882 41.857 40.800 0.291 0.000 1.201 231 D HN 0.768 nan 8.370 nan 0.000 0.433 232 A N 2.738 125.596 122.820 0.064 0.000 2.745 232 A HA -0.166 4.001 4.320 -0.254 0.000 0.296 232 A C 1.686 179.274 177.584 0.005 0.000 1.500 232 A CA 1.294 53.386 52.037 0.092 0.000 0.766 232 A CB -2.114 16.977 19.000 0.152 0.000 1.030 232 A HN 0.862 nan 8.150 nan 0.000 0.489 233 A N 0.470 123.216 122.820 -0.123 0.000 1.978 233 A HA -0.124 4.043 4.320 -0.254 0.000 0.220 233 A C 1.906 179.338 177.584 -0.253 0.000 1.170 233 A CA 2.018 53.949 52.037 -0.176 0.000 0.636 233 A CB -0.444 18.368 19.000 -0.313 0.000 0.810 233 A HN 1.370 nan 8.150 nan 0.000 0.448 234 K N -1.305 118.695 120.400 -0.667 0.000 2.504 234 K HA -0.091 4.076 4.320 -0.254 0.000 0.195 234 K C 0.678 176.996 176.600 -0.470 0.000 1.036 234 K CA 1.272 57.084 56.287 -0.791 0.000 0.984 234 K CB -0.276 31.303 32.500 -1.535 0.000 0.788 234 K HN 0.626 nan 8.250 nan 0.000 0.488 235 H N 0.237 119.239 119.070 -0.114 0.000 2.594 235 H HA 0.331 4.734 4.556 -0.254 0.000 0.279 235 H C -0.112 175.251 175.328 0.058 0.000 1.042 235 H CA -0.100 55.906 56.048 -0.070 0.000 1.177 235 H CB 0.368 30.029 29.762 -0.169 0.000 1.524 235 H HN 0.129 nan 8.280 nan 0.000 0.537 236 I N 1.379 122.060 120.570 0.186 0.000 2.498 236 I HA 0.116 4.133 4.170 -0.254 0.000 0.290 236 I C 0.341 176.600 176.117 0.238 0.000 1.032 236 I CA -0.981 60.442 61.300 0.206 0.000 1.073 236 I CB 2.776 40.853 38.000 0.129 0.000 1.251 236 I HN -0.183 nan 8.210 nan 0.000 0.426 237 K N 4.866 125.369 120.400 0.171 0.000 2.441 237 K HA -0.082 4.085 4.320 -0.254 0.000 0.273 237 K C 0.356 177.101 176.600 0.243 0.000 1.090 237 K CA 0.353 56.702 56.287 0.104 0.000 1.158 237 K CB 0.286 32.894 32.500 0.180 0.000 0.847 237 K HN 0.418 nan 8.250 nan 0.000 0.483 238 F N 1.889 121.853 119.950 0.025 0.000 2.126 238 F HA -0.217 4.158 4.527 -0.254 0.000 0.299 238 F C 2.589 178.350 175.800 -0.066 0.000 1.096 238 F CA 1.537 59.533 58.000 -0.008 0.000 1.255 238 F CB -1.344 37.598 39.000 -0.098 0.000 0.997 238 F HN 0.683 nan 8.300 nan 0.000 0.479 239 S N -0.162 115.628 115.700 0.149 0.000 2.423 239 S HA -0.218 4.099 4.470 -0.254 0.000 0.231 239 S C 1.957 176.608 174.600 0.086 0.000 1.014 239 S CA 0.723 58.969 58.200 0.077 0.000 0.965 239 S CB -1.441 61.805 63.200 0.077 0.000 0.785 239 S HN 0.324 nan 8.310 nan 0.000 0.495 240 F N 2.549 122.513 119.950 0.025 0.000 2.113 240 F HA 0.160 4.534 4.527 -0.254 0.000 0.297 240 F C 1.881 177.679 175.800 -0.003 0.000 1.103 240 F CA 1.046 59.042 58.000 -0.007 0.000 1.248 240 F CB -0.442 38.489 39.000 -0.115 0.000 0.999 240 F HN 0.122 nan 8.300 nan 0.000 0.475 241 L N 0.309 121.421 121.223 -0.185 0.000 2.083 241 L HA -0.215 3.972 4.340 -0.254 0.000 0.209 241 L C 2.779 179.551 176.870 -0.163 0.000 1.083 241 L CA 1.619 56.318 54.840 -0.234 0.000 0.752 241 L CB -0.774 41.287 42.059 0.005 0.000 0.899 241 L HN 0.178 nan 8.230 nan 0.000 0.433 242 R N 0.436 120.850 120.500 -0.143 0.000 2.080 242 R HA -0.201 3.986 4.340 -0.254 0.000 0.236 242 R C 1.820 178.048 176.300 -0.120 0.000 1.137 242 R CA 2.218 58.235 56.100 -0.139 0.000 0.943 242 R CB -0.215 30.004 30.300 -0.135 0.000 0.846 242 R HN 0.306 nan 8.270 nan 0.000 0.431 243 D N -0.624 119.696 120.400 -0.134 0.000 2.144 243 D HA -0.181 4.306 4.640 -0.254 0.000 0.200 243 D C 1.416 177.626 176.300 -0.150 0.000 0.978 243 D CA 1.019 54.950 54.000 -0.116 0.000 0.833 243 D CB -0.446 40.314 40.800 -0.065 0.000 0.961 243 D HN 0.409 nan 8.370 nan 0.000 0.470 244 W N 1.341 122.340 121.300 -0.502 0.000 2.355 244 W HA -0.195 4.312 4.660 -0.255 0.000 0.309 244 W C 2.063 178.420 176.519 -0.271 0.000 1.206 244 W CA 1.143 58.199 57.345 -0.483 0.000 1.284 244 W CB -0.277 28.688 29.460 -0.825 0.000 1.145 244 W HN -0.247 nan 8.180 nan 0.000 0.502 245 V N 0.897 120.806 119.914 -0.009 0.000 2.295 245 V HA -0.382 3.586 4.120 -0.254 0.000 0.246 245 V C 2.389 178.375 176.094 -0.181 0.000 1.049 245 V CA 2.488 64.730 62.300 -0.096 0.000 1.024 245 V CB -1.200 30.640 31.823 0.029 0.000 0.648 245 V HN 0.398 nan 8.190 nan 0.000 0.447 246 Q N -0.072 119.644 119.800 -0.141 0.000 2.124 246 Q HA -0.204 3.983 4.340 -0.254 0.000 0.202 246 Q C 2.204 178.115 176.000 -0.149 0.000 0.977 246 Q CA 1.956 57.686 55.803 -0.122 0.000 0.850 246 Q CB -0.299 28.386 28.738 -0.089 0.000 0.901 246 Q HN 0.626 nan 8.270 nan 0.000 0.429 247 A N -0.026 122.676 122.820 -0.197 0.000 1.902 247 A HA -0.139 4.028 4.320 -0.254 0.000 0.217 247 A C 2.196 179.637 177.584 -0.239 0.000 1.181 247 A CA 1.619 53.537 52.037 -0.198 0.000 0.623 247 A CB -0.722 18.153 19.000 -0.209 0.000 0.818 247 A HN 0.312 nan 8.150 nan 0.000 0.443 248 V N -0.119 119.576 119.914 -0.365 0.000 2.358 248 V HA -0.247 3.720 4.120 -0.254 0.000 0.246 248 V C 2.604 178.594 176.094 -0.174 0.000 1.047 248 V CA 2.156 64.272 62.300 -0.308 0.000 1.035 248 V CB -0.851 30.748 31.823 -0.373 0.000 0.658 248 V HN 0.514 nan 8.190 nan 0.000 0.452 249 R N -0.511 119.900 120.500 -0.149 0.000 2.081 249 R HA -0.162 4.026 4.340 -0.254 0.000 0.235 249 R C 2.496 178.740 176.300 -0.093 0.000 1.131 249 R CA 1.322 57.359 56.100 -0.106 0.000 0.960 249 R CB -0.356 29.891 30.300 -0.088 0.000 0.856 249 R HN 0.464 nan 8.270 nan 0.000 0.436 250 Q N 0.091 119.835 119.800 -0.094 0.000 2.084 250 Q HA -0.105 4.082 4.340 -0.254 0.000 0.202 250 Q C 2.112 178.070 176.000 -0.069 0.000 0.978 250 Q CA 1.845 57.605 55.803 -0.072 0.000 0.844 250 Q CB -0.131 28.567 28.738 -0.067 0.000 0.898 250 Q HN 0.356 nan 8.270 nan 0.000 0.426 251 A N 0.400 123.171 122.820 -0.082 0.000 1.872 251 A HA -0.136 4.031 4.320 -0.254 0.000 0.214 251 A C 2.261 179.803 177.584 -0.070 0.000 1.187 251 A CA 2.141 54.137 52.037 -0.069 0.000 0.614 251 A CB -0.758 18.197 19.000 -0.076 0.000 0.826 251 A HN 0.539 nan 8.150 nan 0.000 0.442 252 T N -4.300 110.201 114.554 -0.088 0.000 3.014 252 T HA 0.330 4.527 4.350 -0.254 0.000 0.263 252 T C 1.633 176.286 174.700 -0.079 0.000 1.078 252 T CA 1.299 63.345 62.100 -0.091 0.000 1.135 252 T CB -0.339 68.460 68.868 -0.116 0.000 0.895 252 T HN 1.720 nan 8.240 nan 0.000 0.480 253 G N 1.450 110.206 108.800 -0.073 0.000 2.162 253 G HA2 -0.273 3.534 3.960 -0.254 0.000 0.260 253 G HA3 -0.273 3.534 3.960 -0.254 0.000 0.260 253 G C 0.018 174.879 174.900 -0.065 0.000 0.976 253 G CA 0.493 45.556 45.100 -0.062 0.000 0.655 253 G HN 0.704 nan 8.290 nan 0.000 0.533 254 K N -0.019 120.334 120.400 -0.078 0.000 2.087 254 K HA 0.466 4.634 4.320 -0.254 0.000 0.255 254 K C 1.269 177.828 176.600 -0.068 0.000 0.988 254 K CA -0.062 56.178 56.287 -0.078 0.000 0.915 254 K CB 1.288 33.726 32.500 -0.103 0.000 1.043 254 K HN 0.196 nan 8.250 nan 0.000 0.457 255 E N 2.159 122.331 120.200 -0.048 0.000 2.058 255 E HA -0.212 3.985 4.350 -0.254 0.000 0.194 255 E C -0.219 176.358 176.600 -0.038 0.000 0.997 255 E CA 1.092 57.478 56.400 -0.025 0.000 0.801 255 E CB 0.128 29.836 29.700 0.012 0.000 0.746 255 E HN 0.487 nan 8.360 nan 0.000 0.450 256 M N 0.137 119.698 119.600 -0.065 0.000 2.573 256 M HA -0.238 4.089 4.480 -0.254 0.000 0.184 256 M C -0.403 175.834 176.300 -0.105 0.000 0.953 256 M CA 0.473 55.689 55.300 -0.140 0.000 0.592 256 M CB -2.720 29.771 32.600 -0.182 0.000 1.151 256 M HN 0.232 nan 8.290 nan 0.000 0.850 257 F N 1.208 121.045 119.950 -0.187 0.000 2.623 257 F HA 0.189 4.563 4.527 -0.254 0.000 0.386 257 F C 0.515 176.126 175.800 -0.316 0.000 1.068 257 F CA 1.161 59.031 58.000 -0.217 0.000 1.265 257 F CB 0.582 39.454 39.000 -0.213 0.000 1.026 257 F HN 0.334 nan 8.300 nan 0.000 0.568 258 T N 6.594 120.484 114.554 -1.106 0.000 2.881 258 T HA 0.479 4.676 4.350 -0.254 0.000 0.290 258 T C -1.180 172.973 174.700 -0.912 0.000 1.000 258 T CA -0.616 61.066 62.100 -0.697 0.000 0.978 258 T CB 1.611 70.359 68.868 -0.199 0.000 0.997 258 T HN 0.582 nan 8.240 nan 0.000 0.443 259 V N 2.687 122.261 119.914 -0.566 0.000 2.540 259 V HA 0.866 4.833 4.120 -0.254 0.000 0.302 259 V C -0.457 175.409 176.094 -0.379 0.000 1.035 259 V CA -0.674 61.325 62.300 -0.502 0.000 0.873 259 V CB 1.115 32.609 31.823 -0.549 0.000 0.992 259 V HN 1.111 nan 8.190 nan 0.000 0.428 260 A N 4.853 127.500 122.820 -0.288 0.000 2.306 260 A HA 0.581 4.749 4.320 -0.254 0.000 0.314 260 A C 0.082 177.607 177.584 -0.098 0.000 1.164 260 A CA -0.516 51.425 52.037 -0.159 0.000 0.822 260 A CB 0.769 19.709 19.000 -0.100 0.000 1.130 260 A HN 0.904 nan 8.150 nan 0.000 0.496 261 E N 2.206 122.447 120.200 0.068 0.000 1.893 261 E HA 0.111 4.308 4.350 -0.254 0.000 0.269 261 E C -1.677 174.956 176.600 0.055 0.000 1.129 261 E CA -0.084 56.469 56.400 0.255 0.000 0.904 261 E CB 0.165 29.999 29.700 0.224 0.000 1.077 261 E HN 0.563 nan 8.360 nan 0.000 0.407 262 Y N 5.806 126.049 120.300 -0.096 0.000 2.717 262 Y HA 0.122 4.520 4.550 -0.254 0.000 0.329 262 Y C -0.823 175.034 175.900 -0.071 0.000 1.017 262 Y CA -0.959 56.990 58.100 -0.253 0.000 1.275 262 Y CB 0.352 38.485 38.460 -0.544 0.000 1.109 262 Y HN 0.545 nan 8.280 nan 0.000 0.511 263 W N 8.623 129.803 121.300 -0.200 0.000 2.290 263 W HA 0.333 4.841 4.660 -0.254 0.000 0.408 263 W C -1.130 175.402 176.519 0.021 0.000 0.966 263 W CA 0.028 57.350 57.345 -0.039 0.000 1.579 263 W CB 0.199 29.616 29.460 -0.072 0.000 1.662 263 W HN 0.580 nan 8.180 nan 0.000 0.341 264 Q N 4.078 123.750 119.800 -0.213 0.000 2.313 264 Q HA 0.031 4.219 4.340 -0.254 0.000 0.260 264 Q C -0.842 175.081 176.000 -0.130 0.000 0.972 264 Q CA -0.478 55.283 55.803 -0.070 0.000 0.886 264 Q CB 1.287 30.113 28.738 0.147 0.000 1.373 264 Q HN 0.233 nan 8.270 nan 0.000 0.416 265 N N 3.499 122.112 118.700 -0.145 0.000 3.050 265 N HA 0.108 4.696 4.740 -0.254 0.000 0.289 265 N C -1.560 173.905 175.510 -0.075 0.000 1.209 265 N CA 0.283 53.257 53.050 -0.128 0.000 1.154 265 N CB 0.008 38.286 38.487 -0.349 0.000 1.444 265 N HN 0.502 nan 8.380 nan 0.000 0.529 266 N N 0.958 119.638 118.700 -0.033 0.000 2.699 266 N HA 0.156 4.744 4.740 -0.254 0.000 0.271 266 N C 0.065 175.567 175.510 -0.013 0.000 1.216 266 N CA -0.239 52.803 53.050 -0.013 0.000 0.844 266 N CB 1.150 39.645 38.487 0.013 0.000 1.462 266 N HN 0.190 nan 8.380 nan 0.000 0.555 267 A N 2.353 125.169 122.820 -0.006 0.000 1.978 267 A HA -0.002 4.165 4.320 -0.254 0.000 0.220 267 A C 1.873 179.456 177.584 -0.002 0.000 1.170 267 A CA 2.169 54.207 52.037 0.002 0.000 0.636 267 A CB -0.655 18.357 19.000 0.020 0.000 0.810 267 A HN 0.654 nan 8.150 nan 0.000 0.448 268 G N -0.546 108.256 108.800 0.003 0.000 2.408 268 G HA2 -0.184 3.624 3.960 -0.254 0.000 0.217 268 G HA3 -0.184 3.624 3.960 -0.254 0.000 0.217 268 G C 1.604 176.488 174.900 -0.027 0.000 1.150 268 G CA 1.262 46.366 45.100 0.007 0.000 0.776 268 G HN 0.466 nan 8.290 nan 0.000 0.542 269 K N -0.044 120.334 120.400 -0.037 0.000 2.155 269 K HA 0.188 4.355 4.320 -0.254 0.000 0.203 269 K C 2.389 178.801 176.600 -0.313 0.000 1.052 269 K CA 0.192 56.431 56.287 -0.079 0.000 0.948 269 K CB -0.341 32.183 32.500 0.039 0.000 0.728 269 K HN 0.154 nan 8.250 nan 0.000 0.448 270 L N 0.771 121.821 121.223 -0.289 0.000 2.056 270 L HA -0.128 4.059 4.340 -0.254 0.000 0.207 270 L C 2.253 178.937 176.870 -0.310 0.000 1.078 270 L CA 1.709 56.311 54.840 -0.397 0.000 0.749 270 L CB -0.845 41.096 42.059 -0.197 0.000 0.901 270 L HN 0.397 nan 8.230 nan 0.000 0.433 271 E N 0.323 120.417 120.200 -0.178 0.000 2.077 271 E HA -0.278 3.919 4.350 -0.254 0.000 0.193 271 E C 1.909 178.364 176.600 -0.242 0.000 0.989 271 E CA 1.486 57.784 56.400 -0.170 0.000 0.800 271 E CB 0.058 29.771 29.700 0.022 0.000 0.746 271 E HN 0.417 nan 8.360 nan 0.000 0.452 272 N N -0.422 118.168 118.700 -0.182 0.000 2.069 272 N HA -0.258 4.329 4.740 -0.254 0.000 0.191 272 N C 1.778 177.115 175.510 -0.288 0.000 1.031 272 N CA 1.645 54.601 53.050 -0.156 0.000 0.852 272 N CB -0.448 38.013 38.487 -0.044 0.000 1.018 272 N HN 0.281 nan 8.380 nan 0.000 0.423 273 Y N 0.800 120.743 120.300 -0.596 0.000 2.165 273 Y HA -0.115 4.282 4.550 -0.255 0.000 0.286 273 Y C 1.927 177.428 175.900 -0.664 0.000 1.155 273 Y CA 1.568 59.175 58.100 -0.822 0.000 1.164 273 Y CB -0.326 37.432 38.460 -1.170 0.000 0.978 273 Y HN 0.129 nan 8.280 nan 0.000 0.513 274 L N 0.045 120.871 121.223 -0.662 0.000 2.042 274 L HA -0.287 3.900 4.340 -0.254 0.000 0.210 274 L C 2.467 178.591 176.870 -1.243 0.000 1.076 274 L CA 1.610 55.855 54.840 -0.990 0.000 0.749 274 L CB -0.767 40.627 42.059 -1.108 0.000 0.893 274 L HN 0.299 nan 8.230 nan 0.000 0.432 275 N N 0.239 118.405 118.700 -0.890 0.000 2.120 275 N HA -0.166 4.422 4.740 -0.254 0.000 0.188 275 N C 1.707 177.017 175.510 -0.335 0.000 1.024 275 N CA 1.208 53.966 53.050 -0.487 0.000 0.852 275 N CB 0.065 38.459 38.487 -0.154 0.000 1.003 275 N HN 0.163 nan 8.380 nan 0.000 0.424 276 K N 0.008 120.196 120.400 -0.352 0.000 2.362 276 K HA 0.002 4.170 4.320 -0.254 0.000 0.200 276 K C 1.193 177.601 176.600 -0.321 0.000 1.046 276 K CA 0.854 57.003 56.287 -0.231 0.000 0.952 276 K CB -0.358 32.101 32.500 -0.068 0.000 0.753 276 K HN 0.419 nan 8.250 nan 0.000 0.466 277 T N -2.507 111.725 114.554 -0.538 0.000 3.215 277 T HA 0.172 4.369 4.350 -0.254 0.000 0.271 277 T C 0.282 174.787 174.700 -0.326 0.000 1.012 277 T CA -0.259 61.555 62.100 -0.476 0.000 0.899 277 T CB -0.023 68.412 68.868 -0.721 0.000 1.089 277 T HN -0.019 nan 8.240 nan 0.000 0.552 278 S N 0.808 116.362 115.700 -0.243 0.000 3.533 278 S HA -0.214 4.103 4.470 -0.254 0.000 0.347 278 S C 0.410 175.050 174.600 0.067 0.000 1.101 278 S CA 0.578 58.750 58.200 -0.046 0.000 1.009 278 S CB -2.485 60.697 63.200 -0.030 0.000 0.916 278 S HN 0.791 nan 8.310 nan 0.000 0.496 279 F N -0.831 119.010 119.950 -0.182 0.000 3.100 279 F HA -0.276 4.098 4.527 -0.255 0.000 0.283 279 F C 1.118 176.834 175.800 -0.139 0.000 0.900 279 F CA 0.916 58.817 58.000 -0.165 0.000 1.010 279 F CB -1.964 36.961 39.000 -0.125 0.000 1.029 279 F HN 0.675 nan 8.300 nan 0.000 0.637 280 N N 1.026 119.676 118.700 -0.083 0.000 2.336 280 N HA -0.001 4.586 4.740 -0.254 0.000 0.189 280 N C 0.116 175.542 175.510 -0.140 0.000 1.113 280 N CA 0.897 53.897 53.050 -0.084 0.000 0.858 280 N CB 0.219 38.651 38.487 -0.091 0.000 0.970 280 N HN 0.694 nan 8.380 nan 0.000 0.471 281 Q N -1.924 117.767 119.800 -0.180 0.000 2.435 281 Q HA 0.519 4.707 4.340 -0.254 0.000 0.282 281 Q C -1.369 174.504 176.000 -0.212 0.000 1.020 281 Q CA -0.897 54.762 55.803 -0.240 0.000 0.820 281 Q CB 1.086 29.706 28.738 -0.198 0.000 1.436 281 Q HN -0.119 nan 8.270 nan 0.000 0.395 282 S N 0.411 115.940 115.700 -0.286 0.000 2.655 282 S HA 0.681 4.998 4.470 -0.254 0.000 0.265 282 S C -0.082 174.417 174.600 -0.168 0.000 1.240 282 S CA -0.388 57.723 58.200 -0.148 0.000 0.986 282 S CB 1.282 64.469 63.200 -0.022 0.000 0.985 282 S HN 0.581 nan 8.310 nan 0.000 0.562 283 V N -0.760 119.083 119.914 -0.118 0.000 2.962 283 V HA 0.682 4.649 4.120 -0.254 0.000 0.313 283 V C -1.016 175.013 176.094 -0.109 0.000 1.099 283 V CA -1.144 61.073 62.300 -0.138 0.000 0.971 283 V CB 0.879 32.662 31.823 -0.066 0.000 1.028 283 V HN 0.629 nan 8.190 nan 0.000 0.430 284 F N 1.229 121.205 119.950 0.043 0.000 2.518 284 F HA 0.314 4.688 4.527 -0.255 0.000 0.359 284 F C 1.077 176.992 175.800 0.192 0.000 1.118 284 F CA 0.178 58.253 58.000 0.125 0.000 1.287 284 F CB 0.376 39.373 39.000 -0.006 0.000 1.132 284 F HN 0.671 nan 8.300 nan 0.000 0.587 285 D N 3.314 124.010 120.400 0.493 0.000 2.551 285 D HA 0.105 4.592 4.640 -0.254 0.000 0.223 285 D C 1.098 177.526 176.300 0.213 0.000 1.144 285 D CA 0.164 54.324 54.000 0.267 0.000 1.025 285 D CB 0.374 41.285 40.800 0.184 0.000 1.085 285 D HN 0.291 nan 8.370 nan 0.000 0.506 286 V N 4.361 124.367 119.914 0.153 0.000 2.332 286 V HA -0.171 3.796 4.120 -0.254 0.000 0.248 286 V C -0.678 175.430 176.094 0.023 0.000 1.055 286 V CA 1.481 63.750 62.300 -0.051 0.000 1.038 286 V CB -1.109 30.467 31.823 -0.411 0.000 0.651 286 V HN 0.435 nan 8.190 nan 0.000 0.450 287 P HA -0.153 nan 4.420 nan 0.000 0.215 287 P C 1.940 179.244 177.300 0.008 0.000 1.153 287 P CA 1.169 64.315 63.100 0.076 0.000 0.853 287 P CB -0.086 31.631 31.700 0.029 0.000 0.788 288 L N -0.844 120.347 121.223 -0.053 0.000 2.046 288 L HA -0.191 3.997 4.340 -0.254 0.000 0.208 288 L C 2.447 179.151 176.870 -0.276 0.000 1.077 288 L CA 2.004 56.759 54.840 -0.142 0.000 0.747 288 L CB -1.541 40.460 42.059 -0.097 0.000 0.896 288 L HN 0.026 nan 8.230 nan 0.000 0.432 289 H N -1.219 117.556 119.070 -0.491 0.000 2.319 289 H HA -0.236 4.167 4.556 -0.254 0.000 0.299 289 H C 1.864 176.898 175.328 -0.490 0.000 1.092 289 H CA 2.462 58.096 56.048 -0.690 0.000 1.302 289 H CB -0.521 28.626 29.762 -1.024 0.000 1.373 289 H HN 0.355 nan 8.280 nan 0.000 0.497 290 F N 0.510 120.220 119.950 -0.399 0.000 2.216 290 F HA -0.143 4.231 4.527 -0.255 0.000 0.300 290 F C 2.235 177.829 175.800 -0.344 0.000 1.085 290 F CA 1.238 59.018 58.000 -0.366 0.000 1.326 290 F CB -0.453 38.458 39.000 -0.147 0.000 1.027 290 F HN 0.269 nan 8.300 nan 0.000 0.497 291 N N 0.325 118.941 118.700 -0.139 0.000 2.106 291 N HA -0.118 4.469 4.740 -0.254 0.000 0.188 291 N C 2.021 177.256 175.510 -0.459 0.000 1.029 291 N CA 1.122 54.058 53.050 -0.189 0.000 0.848 291 N CB -0.741 37.675 38.487 -0.119 0.000 1.007 291 N HN 0.230 nan 8.380 nan 0.000 0.423 292 L N 0.701 121.646 121.223 -0.463 0.000 2.083 292 L HA -0.142 4.045 4.340 -0.254 0.000 0.209 292 L C 2.536 179.043 176.870 -0.606 0.000 1.083 292 L CA 1.084 55.643 54.840 -0.469 0.000 0.752 292 L CB -0.404 41.461 42.059 -0.323 0.000 0.899 292 L HN 0.219 nan 8.230 nan 0.000 0.433 293 Q N 0.302 119.756 119.800 -0.577 0.000 2.079 293 Q HA -0.186 4.002 4.340 -0.254 0.000 0.200 293 Q C 2.286 178.037 176.000 -0.413 0.000 0.974 293 Q CA 1.825 57.334 55.803 -0.490 0.000 0.840 293 Q CB -0.036 28.384 28.738 -0.529 0.000 0.898 293 Q HN 0.508 nan 8.270 nan 0.000 0.430 294 A N 0.835 123.428 122.820 -0.378 0.000 1.883 294 A HA -0.130 4.038 4.320 -0.254 0.000 0.217 294 A C 2.333 179.620 177.584 -0.495 0.000 1.186 294 A CA 2.142 54.011 52.037 -0.280 0.000 0.624 294 A CB -0.932 18.012 19.000 -0.093 0.000 0.822 294 A HN 0.474 nan 8.150 nan 0.000 0.444 295 A N 0.224 122.403 122.820 -1.069 0.000 1.940 295 A HA -0.124 4.043 4.320 -0.254 0.000 0.219 295 A C 2.487 179.518 177.584 -0.922 0.000 1.176 295 A CA 2.448 53.763 52.037 -1.204 0.000 0.631 295 A CB -0.984 17.099 19.000 -1.529 0.000 0.814 295 A HN 1.118 nan 8.150 nan 0.000 0.446 296 S N -0.151 114.874 115.700 -1.126 0.000 2.481 296 S HA -0.066 4.251 4.470 -0.254 0.000 0.231 296 S C 1.646 176.206 174.600 -0.067 0.000 0.996 296 S CA 1.475 59.197 58.200 -0.797 0.000 0.942 296 S CB -0.468 62.314 63.200 -0.696 0.000 0.768 296 S HN 0.938 nan 8.310 nan 0.000 0.520 297 S N -0.297 115.347 115.700 -0.092 0.000 2.559 297 S HA 0.283 4.600 4.470 -0.254 0.000 0.226 297 S C 1.200 175.848 174.600 0.079 0.000 1.000 297 S CA -0.560 57.669 58.200 0.049 0.000 0.948 297 S CB -0.218 62.980 63.200 -0.004 0.000 0.870 297 S HN 0.549 nan 8.310 nan 0.000 0.497 298 Q N 1.047 120.897 119.800 0.083 0.000 2.246 298 Q HA 0.307 4.494 4.340 -0.254 0.000 0.202 298 Q C 0.968 177.035 176.000 0.111 0.000 0.883 298 Q CA 0.070 55.934 55.803 0.102 0.000 0.952 298 Q CB 0.165 28.983 28.738 0.133 0.000 1.078 298 Q HN 0.734 nan 8.270 nan 0.000 0.493 299 G N 0.656 109.529 108.800 0.121 0.000 2.296 299 G HA2 -0.305 3.502 3.960 -0.254 0.000 0.282 299 G HA3 -0.305 3.502 3.960 -0.254 0.000 0.282 299 G C 0.749 175.664 174.900 0.025 0.000 1.014 299 G CA 0.564 45.676 45.100 0.021 0.000 0.812 299 G HN 0.669 nan 8.290 nan 0.000 0.508 300 G N -2.393 106.486 108.800 0.132 0.000 2.253 300 G HA2 0.100 3.908 3.960 -0.254 0.000 0.209 300 G HA3 0.100 3.908 3.960 -0.254 0.000 0.209 300 G C 1.628 176.642 174.900 0.190 0.000 0.997 300 G CA 1.015 46.214 45.100 0.166 0.000 0.640 300 G HN 1.799 nan 8.290 nan 0.000 0.496 301 G N -0.340 108.551 108.800 0.152 0.000 2.650 301 G HA2 0.267 4.074 3.960 -0.254 0.000 0.214 301 G HA3 0.267 4.074 3.960 -0.254 0.000 0.214 301 G C 0.676 175.662 174.900 0.143 0.000 1.136 301 G CA 0.851 46.025 45.100 0.123 0.000 0.789 301 G HN 0.728 nan 8.290 nan 0.000 0.536 302 Y N 1.381 121.721 120.300 0.066 0.000 2.411 302 Y HA 0.268 4.665 4.550 -0.256 0.000 0.333 302 Y C -0.091 175.863 175.900 0.089 0.000 1.186 302 Y CA -1.059 57.069 58.100 0.046 0.000 1.381 302 Y CB 0.910 39.374 38.460 0.007 0.000 1.273 302 Y HN -0.031 nan 8.280 nan 0.000 0.546 303 D N 6.474 126.593 120.400 -0.469 0.000 2.422 303 D HA 0.047 4.535 4.640 -0.254 0.000 0.227 303 D C 0.764 176.993 176.300 -0.120 0.000 1.190 303 D CA -0.074 53.804 54.000 -0.203 0.000 0.905 303 D CB 0.462 41.141 40.800 -0.203 0.000 1.034 303 D HN 0.647 nan 8.370 nan 0.000 0.507 304 M N 2.712 122.474 119.600 0.270 0.000 2.435 304 M HA -0.125 4.202 4.480 -0.254 0.000 0.262 304 M C 1.537 178.086 176.300 0.414 0.000 1.065 304 M CA 0.921 56.499 55.300 0.465 0.000 1.076 304 M CB -0.412 32.473 32.600 0.476 0.000 1.403 304 M HN 0.380 nan 8.290 nan 0.000 0.454 305 R N 0.218 120.887 120.500 0.282 0.000 2.237 305 R HA -0.070 4.118 4.340 -0.254 0.000 0.219 305 R C 1.412 177.785 176.300 0.122 0.000 1.080 305 R CA 0.733 57.009 56.100 0.293 0.000 0.995 305 R CB -0.058 30.368 30.300 0.210 0.000 0.875 305 R HN 0.400 nan 8.270 nan 0.000 0.462 306 K N 0.430 120.859 120.400 0.048 0.000 2.372 306 K HA 0.138 4.305 4.320 -0.254 0.000 0.200 306 K C 1.323 177.936 176.600 0.022 0.000 1.022 306 K CA -0.111 56.156 56.287 -0.033 0.000 1.125 306 K CB 0.375 32.788 32.500 -0.143 0.000 0.855 306 K HN 0.110 nan 8.250 nan 0.000 0.524 307 L N 0.637 121.909 121.223 0.082 0.000 2.081 307 L HA -0.217 3.971 4.340 -0.254 0.000 0.212 307 L C 1.811 178.610 176.870 -0.117 0.000 1.080 307 L CA 1.484 56.326 54.840 0.004 0.000 0.754 307 L CB -0.263 41.749 42.059 -0.078 0.000 0.893 307 L HN 0.247 nan 8.230 nan 0.000 0.433 308 L N -1.033 120.092 121.223 -0.163 0.000 2.558 308 L HA 0.026 4.213 4.340 -0.254 0.000 0.225 308 L C 0.322 177.151 176.870 -0.069 0.000 1.128 308 L CA -0.368 54.411 54.840 -0.102 0.000 0.868 308 L CB -0.339 41.621 42.059 -0.164 0.000 1.006 308 L HN 0.207 nan 8.230 nan 0.000 0.454 309 N N 1.184 119.848 118.700 -0.061 0.000 2.447 309 N HA 0.161 4.748 4.740 -0.254 0.000 0.263 309 N C 1.198 176.695 175.510 -0.021 0.000 1.226 309 N CA 1.116 54.143 53.050 -0.039 0.000 0.906 309 N CB 0.655 39.121 38.487 -0.034 0.000 1.060 309 N HN 0.265 nan 8.380 nan 0.000 0.468 310 G N 0.666 109.456 108.800 -0.018 0.000 2.155 310 G HA2 -0.306 3.501 3.960 -0.254 0.000 0.257 310 G HA3 -0.306 3.501 3.960 -0.254 0.000 0.257 310 G C 0.320 175.221 174.900 0.001 0.000 0.983 310 G CA 0.887 45.982 45.100 -0.007 0.000 0.676 310 G HN 0.847 nan 8.290 nan 0.000 0.528 311 T N -2.610 111.944 114.554 -0.001 0.000 2.913 311 T HA 0.592 4.790 4.350 -0.254 0.000 0.287 311 T C 1.560 176.280 174.700 0.034 0.000 1.008 311 T CA -0.023 62.086 62.100 0.015 0.000 1.067 311 T CB 2.089 70.965 68.868 0.014 0.000 0.996 311 T HN 0.512 nan 8.240 nan 0.000 0.513 312 V N 2.283 122.232 119.914 0.058 0.000 2.427 312 V HA -0.103 3.864 4.120 -0.254 0.000 0.248 312 V C 2.713 178.863 176.094 0.093 0.000 1.051 312 V CA 1.370 63.726 62.300 0.093 0.000 1.048 312 V CB -0.839 31.047 31.823 0.105 0.000 0.666 312 V HN 0.814 nan 8.190 nan 0.000 0.456 313 V N 1.235 121.197 119.914 0.080 0.000 2.594 313 V HA -0.197 3.770 4.120 -0.254 0.000 0.253 313 V C 2.662 178.770 176.094 0.023 0.000 1.069 313 V CA 2.364 64.705 62.300 0.068 0.000 1.082 313 V CB -0.110 31.759 31.823 0.077 0.000 0.680 313 V HN 0.806 nan 8.190 nan 0.000 0.469 314 S N -1.301 114.403 115.700 0.006 0.000 2.453 314 S HA -0.079 4.239 4.470 -0.254 0.000 0.231 314 S C 1.844 176.408 174.600 -0.060 0.000 1.005 314 S CA 1.017 59.199 58.200 -0.030 0.000 0.949 314 S CB -0.172 63.007 63.200 -0.035 0.000 0.774 314 S HN 0.693 nan 8.310 nan 0.000 0.510 315 K N -0.414 119.943 120.400 -0.071 0.000 2.344 315 K HA 0.194 4.361 4.320 -0.254 0.000 0.200 315 K C 0.050 176.382 176.600 -0.447 0.000 1.132 315 K CA 0.308 56.466 56.287 -0.215 0.000 0.935 315 K CB 0.296 32.705 32.500 -0.152 0.000 1.089 315 K HN 0.391 nan 8.250 nan 0.000 0.496 316 H N 0.986 120.086 119.070 0.049 0.000 2.511 316 H HA 0.164 4.568 4.556 -0.254 0.000 0.228 316 H C -2.116 173.254 175.328 0.070 0.000 1.424 316 H CA -1.572 54.520 56.048 0.074 0.000 1.321 316 H CB 1.131 30.969 29.762 0.127 0.000 1.720 316 H HN 0.032 nan 8.280 nan 0.000 0.512 317 P HA -0.160 nan 4.420 nan 0.000 0.216 317 P C 1.458 178.828 177.300 0.117 0.000 1.150 317 P CA 0.877 64.030 63.100 0.087 0.000 0.843 317 P CB 0.487 32.205 31.700 0.030 0.000 0.787 318 L N -1.482 119.814 121.223 0.121 0.000 2.551 318 L HA 0.010 4.197 4.340 -0.254 0.000 0.228 318 L C 1.723 178.696 176.870 0.171 0.000 1.153 318 L CA 0.907 55.820 54.840 0.122 0.000 0.851 318 L CB -0.427 41.687 42.059 0.091 0.000 0.959 318 L HN -0.116 nan 8.230 nan 0.000 0.451 319 K N -0.480 120.035 120.400 0.192 0.000 2.564 319 K HA 0.300 4.467 4.320 -0.254 0.000 0.205 319 K C -0.229 176.460 176.600 0.148 0.000 1.053 319 K CA 0.068 56.455 56.287 0.166 0.000 1.072 319 K CB 1.252 33.841 32.500 0.148 0.000 0.822 319 K HN -0.051 nan 8.250 nan 0.000 0.497 320 S N 0.690 116.501 115.700 0.184 0.000 2.473 320 S HA 0.432 4.749 4.470 -0.254 0.000 0.307 320 S C -0.264 174.472 174.600 0.227 0.000 1.094 320 S CA -0.617 57.689 58.200 0.177 0.000 1.070 320 S CB 2.468 65.768 63.200 0.167 0.000 1.019 320 S HN -0.122 nan 8.310 nan 0.000 0.480 321 V N 3.929 123.961 119.914 0.198 0.000 2.334 321 V HA 0.399 4.366 4.120 -0.254 0.000 0.281 321 V C 0.498 176.835 176.094 0.406 0.000 1.016 321 V CA -0.720 61.720 62.300 0.233 0.000 0.832 321 V CB 1.126 32.962 31.823 0.022 0.000 0.999 321 V HN 1.014 nan 8.190 nan 0.000 0.439 322 T N 3.003 117.770 114.554 0.355 0.000 2.889 322 T HA 0.797 4.995 4.350 -0.254 0.000 0.291 322 T C -0.666 174.291 174.700 0.428 0.000 0.995 322 T CA -0.428 61.875 62.100 0.338 0.000 1.092 322 T CB 1.238 70.229 68.868 0.206 0.000 0.954 322 T HN 0.636 nan 8.240 nan 0.000 0.506 323 F N -0.049 119.988 119.950 0.144 0.000 2.668 323 F HA 0.695 5.069 4.527 -0.254 0.000 0.309 323 F C -0.261 175.529 175.800 -0.016 0.000 1.117 323 F CA -1.524 56.527 58.000 0.085 0.000 0.951 323 F CB 0.592 39.645 39.000 0.087 0.000 1.323 323 F HN 0.277 nan 8.300 nan 0.000 0.451 324 V N -0.250 119.588 119.914 -0.128 0.000 2.436 324 V HA 0.213 4.181 4.120 -0.254 0.000 0.240 324 V C -0.110 175.971 176.094 -0.021 0.000 1.040 324 V CA 1.189 63.337 62.300 -0.254 0.000 1.052 324 V CB -0.280 31.232 31.823 -0.519 0.000 0.707 324 V HN 0.820 nan 8.190 nan 0.000 0.469 325 D N -0.907 119.559 120.400 0.110 0.000 2.583 325 D HA 0.437 4.924 4.640 -0.254 0.000 0.248 325 D C -1.265 174.734 176.300 -0.502 0.000 1.209 325 D CA -0.245 53.727 54.000 -0.047 0.000 0.848 325 D CB 2.593 43.413 40.800 0.033 0.000 1.431 325 D HN 0.409 nan 8.370 nan 0.000 0.436 326 N N -1.800 116.366 118.700 -0.891 0.000 3.316 326 N HA 0.099 4.686 4.740 -0.254 0.000 0.300 326 N C 0.762 175.629 175.510 -1.071 0.000 1.567 326 N CA -0.456 51.785 53.050 -1.348 0.000 0.821 326 N CB 0.173 38.201 38.487 -0.765 0.000 1.748 326 N HN 0.372 nan 8.380 nan 0.000 0.603 327 H N -1.721 116.965 119.070 -0.641 0.000 2.521 327 H HA 0.113 4.516 4.556 -0.255 0.000 0.286 327 H C -0.476 174.774 175.328 -0.129 0.000 1.034 327 H CA 1.081 57.073 56.048 -0.093 0.000 1.278 327 H CB -0.112 29.735 29.762 0.142 0.000 1.386 327 H HN 0.528 nan 8.280 nan 0.000 0.567 328 D N 0.979 120.849 120.400 -0.883 0.000 2.327 328 D HA -0.048 4.440 4.640 -0.254 0.000 0.205 328 D C 1.826 177.775 176.300 -0.585 0.000 0.989 328 D CA 1.602 55.117 54.000 -0.807 0.000 0.873 328 D CB 0.187 40.363 40.800 -1.039 0.000 0.955 328 D HN 0.615 nan 8.370 nan 0.000 0.515 329 T N -1.434 112.823 114.554 -0.495 0.000 3.060 329 T HA 0.013 4.210 4.350 -0.254 0.000 0.249 329 T C 1.059 175.683 174.700 -0.127 0.000 1.079 329 T CA -0.379 61.553 62.100 -0.281 0.000 1.013 329 T CB 0.050 68.753 68.868 -0.275 0.000 0.975 329 T HN 0.157 nan 8.240 nan 0.000 0.518 330 Q N 1.450 121.184 119.800 -0.110 0.000 2.524 330 Q HA 0.307 4.494 4.340 -0.254 0.000 0.246 330 Q C -2.706 173.323 176.000 0.049 0.000 1.063 330 Q CA -1.970 53.874 55.803 0.069 0.000 0.945 330 Q CB -0.594 28.292 28.738 0.246 0.000 1.292 330 Q HN 0.084 nan 8.270 nan 0.000 0.518 331 P HA -0.008 nan 4.420 nan 0.000 0.265 331 P C 0.393 177.743 177.300 0.085 0.000 1.193 331 P CA 1.554 64.703 63.100 0.081 0.000 0.765 331 P CB 0.398 32.154 31.700 0.094 0.000 0.823 332 G N 0.594 109.410 108.800 0.026 0.000 2.179 332 G HA2 -0.216 3.591 3.960 -0.254 0.000 0.260 332 G HA3 -0.216 3.591 3.960 -0.254 0.000 0.260 332 G C 0.307 175.140 174.900 -0.112 0.000 0.977 332 G CA -0.135 44.968 45.100 0.006 0.000 0.641 332 G HN 0.505 nan 8.290 nan 0.000 0.533 333 Q N 0.080 119.755 119.800 -0.208 0.000 2.166 333 Q HA 0.603 4.791 4.340 -0.254 0.000 0.226 333 Q C 2.023 177.808 176.000 -0.357 0.000 0.989 333 Q CA 0.299 55.839 55.803 -0.438 0.000 0.966 333 Q CB 1.065 29.428 28.738 -0.626 0.000 1.173 333 Q HN 0.520 nan 8.270 nan 0.000 0.509 334 S N -0.393 115.034 115.700 -0.456 0.000 2.368 334 S HA -0.099 4.219 4.470 -0.254 0.000 0.225 334 S C 1.310 175.755 174.600 -0.259 0.000 1.030 334 S CA 1.152 59.156 58.200 -0.326 0.000 0.999 334 S CB -0.135 62.859 63.200 -0.344 0.000 0.844 334 S HN 0.524 nan 8.310 nan 0.000 0.459 335 L N 1.593 122.611 121.223 -0.342 0.000 2.984 335 L HA 0.389 4.576 4.340 -0.254 0.000 0.246 335 L C 0.487 177.288 176.870 -0.116 0.000 1.268 335 L CA -0.308 54.389 54.840 -0.239 0.000 1.054 335 L CB -0.271 41.469 42.059 -0.531 0.000 1.393 335 L HN 0.331 nan 8.230 nan 0.000 0.532 336 E N 2.183 122.316 120.200 -0.112 0.000 2.820 336 E HA -0.082 4.115 4.350 -0.254 0.000 0.251 336 E C -0.057 176.579 176.600 0.060 0.000 0.944 336 E CA 0.543 56.915 56.400 -0.047 0.000 0.955 336 E CB 0.375 30.053 29.700 -0.036 0.000 0.904 336 E HN 0.380 nan 8.360 nan 0.000 0.513 337 S N 1.844 117.594 115.700 0.084 0.000 2.753 337 S HA 0.072 4.389 4.470 -0.254 0.000 0.147 337 S C -0.600 174.067 174.600 0.111 0.000 0.980 337 S CA -0.886 57.403 58.200 0.148 0.000 1.044 337 S CB 0.260 63.642 63.200 0.304 0.000 1.715 337 S HN 0.314 nan 8.310 nan 0.000 0.515 338 T N 2.103 116.698 114.554 0.068 0.000 2.884 338 T HA 0.379 4.577 4.350 -0.254 0.000 0.298 338 T C 0.533 175.238 174.700 0.008 0.000 0.998 338 T CA -0.268 61.872 62.100 0.067 0.000 1.124 338 T CB 1.052 69.964 68.868 0.074 0.000 0.931 338 T HN 0.466 nan 8.240 nan 0.000 0.531 339 V N 4.827 124.737 119.914 -0.006 0.000 2.521 339 V HA 0.043 4.011 4.120 -0.254 0.000 0.286 339 V C 0.948 177.011 176.094 -0.051 0.000 1.034 339 V CA -0.237 62.009 62.300 -0.090 0.000 1.045 339 V CB 0.278 32.053 31.823 -0.081 0.000 0.974 339 V HN 0.822 nan 8.190 nan 0.000 0.480 340 Q N 2.800 122.540 119.800 -0.100 0.000 2.386 340 Q HA 0.024 4.211 4.340 -0.254 0.000 0.282 340 Q C 1.402 177.360 176.000 -0.071 0.000 1.050 340 Q CA 0.197 55.983 55.803 -0.029 0.000 0.918 340 Q CB 0.462 29.255 28.738 0.091 0.000 1.266 340 Q HN 0.810 nan 8.270 nan 0.000 0.423 341 T N 2.353 116.952 114.554 0.075 0.000 2.665 341 T HA -0.192 4.006 4.350 -0.254 0.000 0.268 341 T C 1.433 176.189 174.700 0.093 0.000 1.035 341 T CA 1.883 64.040 62.100 0.094 0.000 1.151 341 T CB -0.259 68.695 68.868 0.143 0.000 0.862 341 T HN 0.815 nan 8.240 nan 0.000 0.438 342 W N 0.495 121.862 121.300 0.113 0.000 2.350 342 W HA -0.089 4.417 4.660 -0.256 0.000 0.289 342 W C 1.710 178.316 176.519 0.144 0.000 1.215 342 W CA 0.346 57.757 57.345 0.111 0.000 1.236 342 W CB -1.163 28.363 29.460 0.110 0.000 1.130 342 W HN 0.250 nan 8.180 nan 0.000 0.541 343 F N 2.310 121.634 119.950 -1.043 0.000 2.698 343 F HA 0.147 4.521 4.527 -0.255 0.000 0.295 343 F C 2.589 178.129 175.800 -0.434 0.000 1.124 343 F CA 1.136 58.512 58.000 -1.041 0.000 1.426 343 F CB -0.373 37.737 39.000 -1.483 0.000 1.120 343 F HN -0.249 nan 8.300 nan 0.000 0.583 344 K N 0.935 121.222 120.400 -0.188 0.000 2.074 344 K HA -0.169 3.999 4.320 -0.254 0.000 0.209 344 K C -0.924 175.666 176.600 -0.017 0.000 1.048 344 K CA 2.075 58.328 56.287 -0.056 0.000 0.926 344 K CB -1.119 31.424 32.500 0.071 0.000 0.713 344 K HN 0.153 nan 8.250 nan 0.000 0.444 345 P HA -0.123 nan 4.420 nan 0.000 0.217 345 P C 0.881 178.134 177.300 -0.079 0.000 1.150 345 P CA 0.960 64.055 63.100 -0.008 0.000 0.832 345 P CB 0.100 31.769 31.700 -0.052 0.000 0.787 346 L N -0.462 120.581 121.223 -0.300 0.000 2.056 346 L HA -0.112 4.076 4.340 -0.254 0.000 0.207 346 L C 2.519 179.193 176.870 -0.326 0.000 1.078 346 L CA 2.068 56.668 54.840 -0.401 0.000 0.749 346 L CB -1.946 39.598 42.059 -0.858 0.000 0.901 346 L HN -0.093 nan 8.230 nan 0.000 0.433 347 A N -1.569 120.957 122.820 -0.491 0.000 1.902 347 A HA -0.232 3.935 4.320 -0.254 0.000 0.217 347 A C 2.233 179.742 177.584 -0.125 0.000 1.181 347 A CA 1.466 53.344 52.037 -0.264 0.000 0.623 347 A CB -0.925 17.914 19.000 -0.268 0.000 0.818 347 A HN 0.389 nan 8.150 nan 0.000 0.443 348 Y N -0.018 120.280 120.300 -0.004 0.000 2.181 348 Y HA -0.115 4.282 4.550 -0.255 0.000 0.288 348 Y C 2.922 178.881 175.900 0.099 0.000 1.146 348 Y CA 0.893 59.022 58.100 0.048 0.000 1.164 348 Y CB -0.597 37.870 38.460 0.010 0.000 0.982 348 Y HN 0.334 nan 8.280 nan 0.000 0.515 349 A N -0.482 122.479 122.820 0.236 0.000 1.908 349 A HA -0.252 3.915 4.320 -0.254 0.000 0.218 349 A C 2.138 179.980 177.584 0.429 0.000 1.181 349 A CA 1.673 53.882 52.037 0.286 0.000 0.627 349 A CB -1.333 17.802 19.000 0.226 0.000 0.818 349 A HN 0.497 nan 8.150 nan 0.000 0.445 350 F N 1.128 121.218 119.950 0.233 0.000 2.134 350 F HA -0.150 4.224 4.527 -0.255 0.000 0.299 350 F C 2.026 177.766 175.800 -0.099 0.000 1.097 350 F CA 1.932 59.943 58.000 0.017 0.000 1.264 350 F CB -0.134 38.862 39.000 -0.006 0.000 1.001 350 F HN 0.361 nan 8.300 nan 0.000 0.479 351 I N -2.253 118.438 120.570 0.202 0.000 2.716 351 I HA -0.055 3.963 4.170 -0.254 0.000 0.259 351 I C 1.548 177.714 176.117 0.082 0.000 1.172 351 I CA 1.147 62.518 61.300 0.117 0.000 1.478 351 I CB -0.431 37.651 38.000 0.137 0.000 1.104 351 I HN 0.108 nan 8.210 nan 0.000 0.439 352 L N 1.169 122.469 121.223 0.128 0.000 2.354 352 L HA 0.076 4.263 4.340 -0.254 0.000 0.212 352 L C 2.308 179.216 176.870 0.063 0.000 1.091 352 L CA 1.207 56.117 54.840 0.117 0.000 0.828 352 L CB -0.227 41.929 42.059 0.162 0.000 0.973 352 L HN 0.422 nan 8.230 nan 0.000 0.461 353 T N -3.662 110.948 114.554 0.093 0.000 3.054 353 T HA 0.200 4.397 4.350 -0.254 0.000 0.255 353 T C 0.909 175.642 174.700 0.055 0.000 1.035 353 T CA -0.392 61.785 62.100 0.128 0.000 0.941 353 T CB 0.181 69.225 68.868 0.294 0.000 1.026 353 T HN 0.047 nan 8.240 nan 0.000 0.533 354 R N 1.601 121.981 120.500 -0.199 0.000 2.500 354 R HA 0.338 4.525 4.340 -0.254 0.000 0.275 354 R C 1.575 177.746 176.300 -0.214 0.000 1.051 354 R CA -0.192 55.672 56.100 -0.394 0.000 1.088 354 R CB 0.872 30.698 30.300 -0.790 0.000 1.063 354 R HN 0.529 nan 8.270 nan 0.000 0.511 355 E N 0.325 120.418 120.200 -0.179 0.000 2.274 355 E HA -0.078 4.120 4.350 -0.254 0.000 0.194 355 E C 0.207 176.753 176.600 -0.091 0.000 0.996 355 E CA 0.476 56.807 56.400 -0.116 0.000 0.840 355 E CB 0.257 29.904 29.700 -0.088 0.000 0.772 355 E HN 0.390 nan 8.360 nan 0.000 0.491 356 S N -0.108 115.530 115.700 -0.104 0.000 2.593 356 S HA 0.621 4.938 4.470 -0.254 0.000 0.297 356 S C 0.312 174.903 174.600 -0.014 0.000 1.112 356 S CA -0.053 58.117 58.200 -0.050 0.000 1.043 356 S CB 1.652 64.820 63.200 -0.053 0.000 1.054 356 S HN 0.664 nan 8.310 nan 0.000 0.516 357 G N 0.778 109.607 108.800 0.048 0.000 2.705 357 G HA2 -0.070 3.737 3.960 -0.254 0.000 0.686 357 G HA3 -0.070 3.737 3.960 -0.254 0.000 0.686 357 G C -1.218 173.792 174.900 0.184 0.000 1.285 357 G CA -0.430 44.744 45.100 0.125 0.000 0.800 357 G HN 1.384 nan 8.290 nan 0.000 0.611 358 Y N 3.949 124.299 120.300 0.083 0.000 2.504 358 Y HA 0.566 4.963 4.550 -0.255 0.000 0.339 358 Y C -1.849 174.135 175.900 0.140 0.000 0.974 358 Y CA -3.000 55.145 58.100 0.074 0.000 1.232 358 Y CB 1.178 39.664 38.460 0.043 0.000 1.108 358 Y HN 0.522 nan 8.280 nan 0.000 0.509 359 P HA 0.124 nan 4.420 nan 0.000 0.279 359 P C -1.094 176.333 177.300 0.212 0.000 1.239 359 P CA -0.305 62.944 63.100 0.249 0.000 0.789 359 P CB 1.599 33.431 31.700 0.219 0.000 0.933 360 Q N 2.548 122.515 119.800 0.278 0.000 2.325 360 Q HA 0.348 4.536 4.340 -0.254 0.000 0.270 360 Q C -1.457 174.784 176.000 0.402 0.000 1.020 360 Q CA -0.808 55.186 55.803 0.318 0.000 0.785 360 Q CB 1.680 30.671 28.738 0.422 0.000 1.259 360 Q HN 0.198 nan 8.270 nan 0.000 0.452 361 V N 4.915 125.043 119.914 0.357 0.000 2.546 361 V HA 0.289 4.257 4.120 -0.254 0.000 0.284 361 V C -0.178 176.144 176.094 0.381 0.000 1.050 361 V CA -0.475 62.054 62.300 0.381 0.000 0.981 361 V CB 0.805 32.708 31.823 0.134 0.000 0.990 361 V HN 0.677 nan 8.190 nan 0.000 0.474 362 F N 4.527 124.615 119.950 0.230 0.000 2.410 362 F HA 0.345 4.719 4.527 -0.255 0.000 0.349 362 F C 0.653 176.472 175.800 0.031 0.000 1.117 362 F CA -1.538 56.532 58.000 0.116 0.000 1.104 362 F CB 0.852 39.942 39.000 0.149 0.000 1.122 362 F HN 0.591 nan 8.300 nan 0.000 0.483 363 Y N 4.938 124.974 120.300 -0.439 0.000 2.151 363 Y HA -0.123 4.274 4.550 -0.254 0.000 0.284 363 Y C 2.100 177.514 175.900 -0.810 0.000 1.166 363 Y CA 2.309 60.078 58.100 -0.551 0.000 1.163 363 Y CB -0.529 37.676 38.460 -0.425 0.000 0.974 363 Y HN 0.701 nan 8.280 nan 0.000 0.511 364 G N -0.567 107.408 108.800 -1.376 0.000 2.448 364 G HA2 -0.240 3.567 3.960 -0.254 0.000 0.219 364 G HA3 -0.240 3.567 3.960 -0.254 0.000 0.219 364 G C 1.274 175.901 174.900 -0.456 0.000 1.127 364 G CA 1.123 45.685 45.100 -0.897 0.000 0.766 364 G HN 0.411 nan 8.290 nan 0.000 0.552 365 D N 0.141 120.308 120.400 -0.389 0.000 2.162 365 D HA -0.001 4.487 4.640 -0.254 0.000 0.203 365 D C 2.601 178.742 176.300 -0.265 0.000 0.967 365 D CA 0.429 54.378 54.000 -0.086 0.000 0.840 365 D CB -0.112 40.806 40.800 0.197 0.000 0.972 365 D HN 0.156 nan 8.370 nan 0.000 0.482 366 M N -0.255 119.027 119.600 -0.529 0.000 2.099 366 M HA -0.127 4.200 4.480 -0.254 0.000 0.262 366 M C 1.412 177.312 176.300 -0.667 0.000 1.067 366 M CA 1.368 56.203 55.300 -0.775 0.000 1.124 366 M CB -0.585 31.137 32.600 -1.463 0.000 1.353 366 M HN 0.109 nan 8.290 nan 0.000 0.410 367 Y N -0.378 119.728 120.300 -0.323 0.000 2.467 367 Y HA 0.511 4.908 4.550 -0.254 0.000 0.250 367 Y C 1.306 177.103 175.900 -0.172 0.000 1.155 367 Y CA -0.196 57.723 58.100 -0.302 0.000 1.249 367 Y CB -0.500 37.616 38.460 -0.572 0.000 1.146 367 Y HN 0.374 nan 8.280 nan 0.000 0.524 368 G N 0.828 109.595 108.800 -0.054 0.000 2.712 368 G HA2 -0.034 3.773 3.960 -0.254 0.000 0.686 368 G HA3 -0.034 3.773 3.960 -0.254 0.000 0.686 368 G C -0.274 174.658 174.900 0.053 0.000 1.321 368 G CA -0.542 44.565 45.100 0.012 0.000 0.813 368 G HN 0.405 nan 8.290 nan 0.000 0.599 369 T N -1.231 113.377 114.554 0.090 0.000 2.859 369 T HA 0.741 4.939 4.350 -0.254 0.000 0.281 369 T C 0.321 175.092 174.700 0.118 0.000 1.005 369 T CA -0.765 61.432 62.100 0.161 0.000 1.025 369 T CB 2.080 71.092 68.868 0.240 0.000 0.977 369 T HN 0.545 nan 8.240 nan 0.000 0.458 370 K N 2.061 122.551 120.400 0.150 0.000 2.832 370 K HA 0.304 4.472 4.320 -0.254 0.000 0.211 370 K C 0.919 177.388 176.600 -0.219 0.000 1.112 370 K CA -0.408 55.894 56.287 0.025 0.000 1.108 370 K CB 0.554 33.100 32.500 0.078 0.000 0.899 370 K HN 0.864 nan 8.250 nan 0.000 0.464 371 G N 0.168 108.678 108.800 -0.483 0.000 2.621 371 G HA2 0.038 3.845 3.960 -0.254 0.000 0.271 371 G HA3 0.038 3.845 3.960 -0.254 0.000 0.271 371 G C 0.073 174.692 174.900 -0.469 0.000 1.236 371 G CA -0.329 44.087 45.100 -1.139 0.000 0.958 371 G HN 0.108 nan 8.290 nan 0.000 0.512 372 D N -0.763 119.402 120.400 -0.392 0.000 2.368 372 D HA 0.105 4.592 4.640 -0.254 0.000 0.218 372 D C 1.355 177.599 176.300 -0.092 0.000 1.112 372 D CA 0.098 53.994 54.000 -0.173 0.000 0.834 372 D CB 0.426 41.154 40.800 -0.119 0.000 0.953 372 D HN 0.344 nan 8.370 nan 0.000 0.505 373 S N -0.085 115.567 115.700 -0.080 0.000 2.655 373 S HA 0.162 4.479 4.470 -0.254 0.000 0.265 373 S C 0.867 175.456 174.600 -0.017 0.000 1.240 373 S CA -0.475 57.708 58.200 -0.028 0.000 0.986 373 S CB 1.612 64.809 63.200 -0.005 0.000 0.985 373 S HN -0.142 nan 8.310 nan 0.000 0.562 374 Q N 0.334 120.134 119.800 -0.000 0.000 2.212 374 Q HA 0.195 4.382 4.340 -0.254 0.000 0.213 374 Q C 0.253 176.266 176.000 0.021 0.000 0.874 374 Q CA 0.034 55.842 55.803 0.008 0.000 0.965 374 Q CB -0.198 28.546 28.738 0.009 0.000 1.074 374 Q HN 0.895 nan 8.270 nan 0.000 0.473 375 R N -1.270 119.245 120.500 0.025 0.000 2.617 375 R HA 0.303 4.490 4.340 -0.254 0.000 0.432 375 R C -0.400 175.932 176.300 0.053 0.000 1.018 375 R CA -0.356 55.770 56.100 0.043 0.000 1.077 375 R CB 0.498 30.826 30.300 0.047 0.000 1.394 375 R HN -0.205 nan 8.270 nan 0.000 0.608 376 E N 1.371 121.597 120.200 0.043 0.000 2.408 376 E HA 0.130 4.327 4.350 -0.254 0.000 0.259 376 E C 0.243 176.891 176.600 0.080 0.000 1.110 376 E CA -0.306 56.131 56.400 0.060 0.000 0.929 376 E CB 1.202 30.922 29.700 0.034 0.000 0.971 376 E HN 0.295 nan 8.360 nan 0.000 0.438 377 I N 4.180 124.813 120.570 0.105 0.000 2.533 377 I HA 0.047 4.064 4.170 -0.254 0.000 0.284 377 I C -1.801 174.365 176.117 0.081 0.000 1.109 377 I CA -1.535 59.830 61.300 0.108 0.000 1.412 377 I CB 0.384 38.471 38.000 0.145 0.000 1.396 377 I HN 0.119 nan 8.210 nan 0.000 0.543 378 P HA 0.156 nan 4.420 nan 0.000 0.276 378 P C -0.801 176.534 177.300 0.058 0.000 1.252 378 P CA -0.605 62.535 63.100 0.068 0.000 0.802 378 P CB 0.704 32.454 31.700 0.084 0.000 1.035 379 A N 2.052 124.904 122.820 0.053 0.000 2.484 379 A HA 0.204 4.371 4.320 -0.254 0.000 0.268 379 A C 0.794 178.449 177.584 0.119 0.000 1.114 379 A CA -0.049 52.014 52.037 0.042 0.000 0.780 379 A CB -1.099 17.929 19.000 0.047 0.000 1.061 379 A HN 0.543 nan 8.150 nan 0.000 0.505 380 L N 3.024 124.270 121.223 0.038 0.000 2.910 380 L HA 0.089 4.276 4.340 -0.254 0.000 0.252 380 L C 2.083 178.905 176.870 -0.080 0.000 1.195 380 L CA 0.055 54.897 54.840 0.003 0.000 1.003 380 L CB -0.072 41.950 42.059 -0.060 0.000 1.328 380 L HN 0.981 nan 8.230 nan 0.000 0.540 381 K N 0.149 120.547 120.400 -0.003 0.000 2.113 381 K HA -0.254 3.913 4.320 -0.254 0.000 0.208 381 K C 1.945 178.564 176.600 0.032 0.000 1.047 381 K CA 1.994 58.258 56.287 -0.038 0.000 0.928 381 K CB -0.516 31.997 32.500 0.022 0.000 0.716 381 K HN 0.453 nan 8.250 nan 0.000 0.446 382 H N 1.075 120.122 119.070 -0.040 0.000 2.491 382 H HA 0.065 4.468 4.556 -0.254 0.000 0.290 382 H C 0.993 176.301 175.328 -0.033 0.000 1.050 382 H CA 1.164 57.198 56.048 -0.023 0.000 1.309 382 H CB -0.097 29.658 29.762 -0.012 0.000 1.392 382 H HN 0.364 nan 8.280 nan 0.000 0.554 383 K N 0.146 120.231 120.400 -0.525 0.000 2.308 383 K HA 0.216 4.383 4.320 -0.254 0.000 0.197 383 K C 2.205 178.675 176.600 -0.217 0.000 1.049 383 K CA 0.421 56.485 56.287 -0.372 0.000 0.991 383 K CB 0.677 32.928 32.500 -0.414 0.000 0.836 383 K HN 0.220 nan 8.250 nan 0.000 0.500 384 I N 1.311 121.742 120.570 -0.232 0.000 2.584 384 I HA -0.133 3.885 4.170 -0.254 0.000 0.255 384 I C 1.858 177.882 176.117 -0.154 0.000 1.145 384 I CA 0.914 62.066 61.300 -0.248 0.000 1.462 384 I CB -0.078 37.649 38.000 -0.455 0.000 1.102 384 I HN 0.131 nan 8.210 nan 0.000 0.433 385 E N 1.167 121.308 120.200 -0.100 0.000 2.085 385 E HA -0.215 3.982 4.350 -0.254 0.000 0.194 385 E C -0.623 175.963 176.600 -0.024 0.000 0.994 385 E CA 1.424 57.801 56.400 -0.038 0.000 0.801 385 E CB -1.010 28.702 29.700 0.020 0.000 0.743 385 E HN 0.437 nan 8.360 nan 0.000 0.453 386 P HA -0.137 nan 4.420 nan 0.000 0.218 386 P C 1.165 178.448 177.300 -0.029 0.000 1.149 386 P CA 1.143 64.225 63.100 -0.031 0.000 0.817 386 P CB 0.019 31.681 31.700 -0.063 0.000 0.785 387 I N -1.720 118.828 120.570 -0.037 0.000 2.406 387 I HA -0.146 3.872 4.170 -0.254 0.000 0.249 387 I C 2.190 178.319 176.117 0.021 0.000 1.122 387 I CA 0.949 62.245 61.300 -0.006 0.000 1.431 387 I CB -0.572 37.435 38.000 0.012 0.000 1.087 387 I HN -0.118 nan 8.210 nan 0.000 0.424 388 L N 0.871 122.094 121.223 -0.000 0.000 2.083 388 L HA -0.216 3.972 4.340 -0.254 0.000 0.209 388 L C 2.622 179.514 176.870 0.036 0.000 1.083 388 L CA 1.412 56.260 54.840 0.013 0.000 0.752 388 L CB -0.482 41.566 42.059 -0.018 0.000 0.899 388 L HN 0.223 nan 8.230 nan 0.000 0.433 389 K N 0.261 120.689 120.400 0.046 0.000 2.097 389 K HA -0.148 4.019 4.320 -0.254 0.000 0.205 389 K C 2.157 178.859 176.600 0.171 0.000 1.050 389 K CA 1.102 57.442 56.287 0.089 0.000 0.938 389 K CB -0.032 32.527 32.500 0.098 0.000 0.718 389 K HN 0.254 nan 8.250 nan 0.000 0.442 390 A N 1.613 124.519 122.820 0.143 0.000 1.908 390 A HA -0.209 3.958 4.320 -0.254 0.000 0.218 390 A C 2.145 179.816 177.584 0.146 0.000 1.181 390 A CA 1.694 53.840 52.037 0.182 0.000 0.627 390 A CB -0.589 18.430 19.000 0.032 0.000 0.818 390 A HN 0.400 nan 8.150 nan 0.000 0.445 391 R N -0.230 120.310 120.500 0.068 0.000 2.070 391 R HA -0.153 4.035 4.340 -0.254 0.000 0.233 391 R C 2.342 178.630 176.300 -0.019 0.000 1.137 391 R CA 1.945 58.044 56.100 -0.003 0.000 0.945 391 R CB -0.290 30.017 30.300 0.011 0.000 0.845 391 R HN 0.524 nan 8.270 nan 0.000 0.430 392 K N -0.013 120.415 120.400 0.047 0.000 2.057 392 K HA -0.174 3.993 4.320 -0.254 0.000 0.207 392 K C 1.721 178.415 176.600 0.156 0.000 1.049 392 K CA 1.822 58.158 56.287 0.082 0.000 0.931 392 K CB 0.135 32.662 32.500 0.045 0.000 0.714 392 K HN 0.352 nan 8.250 nan 0.000 0.440 393 Q N -1.924 117.899 119.800 0.038 0.000 2.350 393 Q HA 0.030 4.217 4.340 -0.254 0.000 0.225 393 Q C 0.482 176.273 176.000 -0.349 0.000 0.878 393 Q CA 0.319 55.988 55.803 -0.222 0.000 0.935 393 Q CB 0.669 29.058 28.738 -0.582 0.000 1.099 393 Q HN 0.336 nan 8.270 nan 0.000 0.527 394 Y N -1.344 119.059 120.300 0.171 0.000 2.425 394 Y HA 0.393 4.791 4.550 -0.253 0.000 0.261 394 Y C 0.681 176.626 175.900 0.074 0.000 1.084 394 Y CA -0.399 57.766 58.100 0.109 0.000 1.248 394 Y CB 0.892 39.316 38.460 -0.060 0.000 1.270 394 Y HN -0.098 nan 8.280 nan 0.000 0.524 395 A N 0.782 123.585 122.820 -0.028 0.000 3.056 395 A HA 0.481 4.649 4.320 -0.254 0.000 0.274 395 A C -1.300 175.942 177.584 -0.570 0.000 1.661 395 A CA 0.195 52.103 52.037 -0.214 0.000 1.363 395 A CB -1.551 17.331 19.000 -0.197 0.000 1.139 395 A HN 0.331 nan 8.150 nan 0.000 0.598 396 Y N -0.249 120.079 120.300 0.046 0.000 2.553 396 Y HA 0.634 5.031 4.550 -0.256 0.000 0.347 396 Y C 0.783 176.706 175.900 0.038 0.000 1.019 396 Y CA -0.079 58.036 58.100 0.026 0.000 1.032 396 Y CB 1.934 40.398 38.460 0.006 0.000 1.284 396 Y HN 1.057 nan 8.280 nan 0.000 0.466 397 G N 0.540 109.449 108.800 0.182 0.000 2.728 397 G HA2 0.231 4.038 3.960 -0.254 0.000 0.294 397 G HA3 0.231 4.038 3.960 -0.254 0.000 0.294 397 G C -0.609 174.329 174.900 0.063 0.000 1.342 397 G CA -0.732 44.439 45.100 0.119 0.000 0.866 397 G HN 1.208 nan 8.290 nan 0.000 0.534 398 A N -0.104 122.744 122.820 0.047 0.000 2.540 398 A HA 0.504 4.671 4.320 -0.254 0.000 0.239 398 A C 0.681 178.206 177.584 -0.099 0.000 1.061 398 A CA 1.702 53.719 52.037 -0.033 0.000 0.758 398 A CB 0.428 19.425 19.000 -0.004 0.000 0.991 398 A HN 1.246 nan 8.150 nan 0.000 0.502 399 Q N 1.414 121.095 119.800 -0.198 0.000 2.312 399 Q HA 0.412 4.600 4.340 -0.254 0.000 0.263 399 Q C -1.234 174.542 176.000 -0.374 0.000 0.995 399 Q CA -0.559 55.152 55.803 -0.153 0.000 0.853 399 Q CB 0.849 29.552 28.738 -0.059 0.000 1.300 399 Q HN 0.878 nan 8.270 nan 0.000 0.448 400 H N 2.875 122.024 119.070 0.133 0.000 2.505 400 H HA 0.325 4.735 4.556 -0.243 0.000 0.338 400 H C -1.176 174.189 175.328 0.062 0.000 1.057 400 H CA -0.738 55.353 56.048 0.071 0.000 1.202 400 H CB 1.649 31.491 29.762 0.133 0.000 1.466 400 H HN 0.626 nan 8.280 nan 0.000 0.499 401 D N 2.123 122.516 120.400 -0.011 0.000 2.163 401 D HA 0.193 4.680 4.640 -0.254 0.000 0.248 401 D C -0.414 175.682 176.300 -0.340 0.000 1.035 401 D CA -0.228 53.779 54.000 0.011 0.000 0.872 401 D CB 1.334 42.265 40.800 0.219 0.000 1.183 401 D HN 0.466 nan 8.370 nan 0.000 0.445 402 Y N 1.189 121.453 120.300 -0.060 0.000 2.584 402 Y HA 0.280 4.676 4.550 -0.256 0.000 0.358 402 Y C -0.382 175.427 175.900 -0.152 0.000 1.028 402 Y CA -0.668 57.415 58.100 -0.029 0.000 1.148 402 Y CB 0.112 38.571 38.460 -0.003 0.000 1.126 402 Y HN 0.214 nan 8.280 nan 0.000 0.658 403 F N 2.010 122.126 119.950 0.277 0.000 2.560 403 F HA 0.221 4.598 4.527 -0.250 0.000 0.338 403 F C 0.282 176.212 175.800 0.216 0.000 1.201 403 F CA -0.888 57.270 58.000 0.262 0.000 1.291 403 F CB 0.145 39.279 39.000 0.223 0.000 1.627 403 F HN 0.363 nan 8.300 nan 0.000 0.588 404 D N -1.714 118.881 120.400 0.325 0.000 2.563 404 D HA 0.073 4.560 4.640 -0.254 0.000 0.237 404 D C 0.045 176.517 176.300 0.287 0.000 1.282 404 D CA 0.060 54.225 54.000 0.274 0.000 0.816 404 D CB -0.200 40.755 40.800 0.257 0.000 1.066 404 D HN 0.326 nan 8.370 nan 0.000 0.501 405 H N 0.389 119.551 119.070 0.155 0.000 3.046 405 H HA 0.096 4.500 4.556 -0.252 0.000 0.363 405 H C 0.565 175.930 175.328 0.061 0.000 1.203 405 H CA -0.384 55.702 56.048 0.063 0.000 1.169 405 H CB 1.449 31.199 29.762 -0.020 0.000 1.851 405 H HN 0.071 nan 8.280 nan 0.000 0.546 406 H N 1.559 120.423 119.070 -0.343 0.000 2.524 406 H HA 0.004 4.408 4.556 -0.253 0.000 0.282 406 H C -0.396 174.989 175.328 0.094 0.000 1.016 406 H CA 0.851 56.834 56.048 -0.108 0.000 1.270 406 H CB 0.603 30.260 29.762 -0.175 0.000 1.394 406 H HN 0.430 nan 8.280 nan 0.000 0.568 407 D N 0.973 121.349 120.400 -0.040 0.000 2.932 407 D HA 0.231 4.718 4.640 -0.254 0.000 0.294 407 D C 0.692 177.190 176.300 0.330 0.000 1.119 407 D CA 0.011 54.164 54.000 0.256 0.000 0.980 407 D CB 0.657 41.601 40.800 0.240 0.000 1.361 407 D HN 0.219 nan 8.370 nan 0.000 0.466 408 I N 2.923 123.713 120.570 0.365 0.000 2.291 408 I HA 0.215 4.233 4.170 -0.254 0.000 0.292 408 I C -0.056 176.152 176.117 0.151 0.000 1.064 408 I CA -0.613 60.766 61.300 0.132 0.000 1.269 408 I CB 1.031 38.956 38.000 -0.125 0.000 1.418 408 I HN -0.192 nan 8.210 nan 0.000 0.485 409 V N 2.891 122.903 119.914 0.164 0.000 3.074 409 V HA 1.101 5.068 4.120 -0.254 0.000 0.314 409 V C -0.091 175.994 176.094 -0.014 0.000 1.117 409 V CA -0.398 61.980 62.300 0.130 0.000 1.014 409 V CB 1.676 33.674 31.823 0.292 0.000 1.057 409 V HN 0.786 nan 8.190 nan 0.000 0.438 410 G N 0.729 109.461 108.800 -0.112 0.000 2.548 410 G HA2 0.762 4.570 3.960 -0.254 0.000 0.301 410 G HA3 0.762 4.570 3.960 -0.254 0.000 0.301 410 G C -1.982 172.916 174.900 -0.003 0.000 1.349 410 G CA -0.138 44.772 45.100 -0.316 0.000 0.792 410 G HN 1.998 nan 8.290 nan 0.000 0.481 411 W N -1.010 120.262 121.300 -0.048 0.000 3.153 411 W HA 0.734 5.243 4.660 -0.252 0.000 0.316 411 W C -0.397 176.143 176.519 0.036 0.000 1.255 411 W CA -0.677 56.697 57.345 0.047 0.000 1.192 411 W CB 0.892 30.321 29.460 -0.052 0.000 1.400 411 W HN 0.933 nan 8.180 nan 0.000 0.568 412 T N -0.441 114.289 114.554 0.293 0.000 2.916 412 T HA 0.806 5.003 4.350 -0.254 0.000 0.292 412 T C -0.909 173.941 174.700 0.250 0.000 1.064 412 T CA -1.163 61.038 62.100 0.169 0.000 1.011 412 T CB 2.117 71.070 68.868 0.141 0.000 1.152 412 T HN 0.625 nan 8.240 nan 0.000 0.510 413 R N 1.214 121.833 120.500 0.200 0.000 2.513 413 R HA 0.373 4.561 4.340 -0.254 0.000 0.301 413 R C 0.419 176.837 176.300 0.196 0.000 0.968 413 R CA -0.593 55.611 56.100 0.173 0.000 0.872 413 R CB 1.582 31.963 30.300 0.134 0.000 1.177 413 R HN 0.891 nan 8.270 nan 0.000 0.444 414 E N 1.139 121.445 120.200 0.177 0.000 2.358 414 E HA 0.081 4.278 4.350 -0.254 0.000 0.195 414 E C 0.570 177.277 176.600 0.179 0.000 1.010 414 E CA 0.626 57.123 56.400 0.163 0.000 0.856 414 E CB 0.210 29.992 29.700 0.136 0.000 0.795 414 E HN 0.903 nan 8.360 nan 0.000 0.504 415 G N 1.510 110.418 108.800 0.180 0.000 2.712 415 G HA2 -0.182 3.625 3.960 -0.254 0.000 0.683 415 G HA3 -0.182 3.625 3.960 -0.254 0.000 0.683 415 G C -1.348 173.635 174.900 0.139 0.000 1.320 415 G CA -0.320 44.887 45.100 0.179 0.000 0.847 415 G HN 0.134 nan 8.290 nan 0.000 0.553 416 D N -0.774 119.686 120.400 0.100 0.000 2.646 416 D HA 0.551 5.038 4.640 -0.254 0.000 0.245 416 D C 1.717 178.016 176.300 -0.001 0.000 1.099 416 D CA 0.294 54.321 54.000 0.045 0.000 0.849 416 D CB 1.799 42.612 40.800 0.023 0.000 1.448 416 D HN 0.839 nan 8.370 nan 0.000 0.489 417 S N 1.725 117.429 115.700 0.006 0.000 2.440 417 S HA -0.202 4.115 4.470 -0.254 0.000 0.238 417 S C 1.596 176.174 174.600 -0.037 0.000 1.010 417 S CA 1.556 59.753 58.200 -0.004 0.000 0.972 417 S CB -0.301 62.902 63.200 0.006 0.000 0.774 417 S HN 0.405 nan 8.310 nan 0.000 0.501 418 S N -0.080 115.582 115.700 -0.064 0.000 2.593 418 S HA 0.295 4.612 4.470 -0.254 0.000 0.217 418 S C 0.226 174.731 174.600 -0.160 0.000 0.966 418 S CA -0.323 57.819 58.200 -0.095 0.000 0.914 418 S CB -0.093 63.052 63.200 -0.090 0.000 0.776 418 S HN 0.295 nan 8.310 nan 0.000 0.523 419 V N 2.448 122.246 119.914 -0.193 0.000 2.357 419 V HA 0.677 4.644 4.120 -0.254 0.000 0.281 419 V C 0.471 176.465 176.094 -0.167 0.000 1.015 419 V CA -0.955 61.178 62.300 -0.277 0.000 0.827 419 V CB 0.385 31.873 31.823 -0.559 0.000 1.018 419 V HN 0.536 nan 8.190 nan 0.000 0.432 420 A N 4.418 127.159 122.820 -0.132 0.000 2.584 420 A HA 0.203 4.370 4.320 -0.254 0.000 0.239 420 A C 1.247 178.789 177.584 -0.071 0.000 1.043 420 A CA 0.513 52.503 52.037 -0.078 0.000 0.756 420 A CB -0.346 18.613 19.000 -0.069 0.000 0.963 420 A HN 1.058 nan 8.150 nan 0.000 0.511 421 N N -0.368 118.332 118.700 -0.001 0.000 2.708 421 N HA -0.193 4.395 4.740 -0.254 0.000 0.251 421 N C 0.368 175.936 175.510 0.096 0.000 1.123 421 N CA 1.330 54.416 53.050 0.060 0.000 0.739 421 N CB -1.906 36.629 38.487 0.081 0.000 1.113 421 N HN 1.100 nan 8.380 nan 0.000 0.561 422 S N -0.535 115.194 115.700 0.048 0.000 2.600 422 S HA 0.660 4.978 4.470 -0.254 0.000 0.265 422 S C 0.911 175.612 174.600 0.168 0.000 1.325 422 S CA 0.317 58.596 58.200 0.131 0.000 1.002 422 S CB 2.204 65.472 63.200 0.113 0.000 0.921 422 S HN 1.010 nan 8.310 nan 0.000 0.554 423 G N -0.099 108.807 108.800 0.177 0.000 2.453 423 G HA2 0.450 4.257 3.960 -0.254 0.000 0.665 423 G HA3 0.450 4.257 3.960 -0.254 0.000 0.665 423 G C -1.456 173.343 174.900 -0.167 0.000 1.411 423 G CA -0.506 44.662 45.100 0.112 0.000 0.889 423 G HN 1.874 nan 8.290 nan 0.000 0.651 424 L N -1.711 119.495 121.223 -0.029 0.000 2.671 424 L HA 1.069 5.257 4.340 -0.254 0.000 0.259 424 L C -0.256 176.658 176.870 0.073 0.000 1.021 424 L CA -0.756 54.001 54.840 -0.138 0.000 0.871 424 L CB 1.532 43.507 42.059 -0.139 0.000 1.472 424 L HN 2.367 nan 8.230 nan 0.000 0.410 425 A N 0.839 123.613 122.820 -0.078 0.000 2.411 425 A HA 0.964 5.131 4.320 -0.254 0.000 0.285 425 A C -0.543 176.764 177.584 -0.463 0.000 1.129 425 A CA 0.098 51.875 52.037 -0.433 0.000 0.736 425 A CB 0.958 19.209 19.000 -1.248 0.000 1.186 425 A HN 1.532 nan 8.150 nan 0.000 0.445 426 A N 2.692 125.133 122.820 -0.631 0.000 2.317 426 A HA 0.842 5.009 4.320 -0.254 0.000 0.327 426 A C -0.710 176.397 177.584 -0.795 0.000 1.178 426 A CA -0.367 51.213 52.037 -0.761 0.000 0.817 426 A CB 0.632 18.912 19.000 -1.200 0.000 1.189 426 A HN 0.873 nan 8.150 nan 0.000 0.489 427 L N 2.826 123.754 121.223 -0.492 0.000 2.408 427 L HA 0.680 4.867 4.340 -0.254 0.000 0.268 427 L C -0.702 176.042 176.870 -0.209 0.000 0.986 427 L CA -0.588 54.054 54.840 -0.329 0.000 0.820 427 L CB 2.046 44.032 42.059 -0.121 0.000 1.303 427 L HN 0.821 nan 8.230 nan 0.000 0.411 428 I N -0.824 119.684 120.570 -0.104 0.000 2.828 428 I HA 0.815 4.832 4.170 -0.254 0.000 0.302 428 I C -0.825 175.365 176.117 0.122 0.000 1.101 428 I CA -0.511 60.799 61.300 0.016 0.000 1.031 428 I CB 2.548 40.587 38.000 0.064 0.000 1.231 428 I HN 0.491 nan 8.210 nan 0.000 0.427 429 T N 1.401 116.063 114.554 0.180 0.000 3.032 429 T HA 0.251 4.448 4.350 -0.254 0.000 0.312 429 T C -0.228 174.719 174.700 0.411 0.000 1.078 429 T CA -0.438 61.817 62.100 0.259 0.000 1.028 429 T CB 1.384 70.360 68.868 0.180 0.000 1.091 429 T HN 0.879 nan 8.240 nan 0.000 0.457 430 D N 2.599 123.289 120.400 0.483 0.000 2.340 430 D HA 0.257 4.744 4.640 -0.254 0.000 0.220 430 D C 0.913 177.443 176.300 0.383 0.000 1.039 430 D CA 0.049 54.441 54.000 0.654 0.000 0.866 430 D CB 0.226 41.376 40.800 0.583 0.000 0.913 430 D HN 0.654 nan 8.370 nan 0.000 0.523 431 G N -0.300 108.660 108.800 0.266 0.000 3.107 431 G HA2 0.484 4.291 3.960 -0.254 0.000 0.233 431 G HA3 0.484 4.291 3.960 -0.254 0.000 0.233 431 G C -2.868 172.104 174.900 0.121 0.000 1.168 431 G CA -1.115 44.077 45.100 0.154 0.000 0.801 431 G HN -0.084 nan 8.290 nan 0.000 0.605 432 P HA 0.265 nan 4.420 nan 0.000 0.268 432 P C 0.602 177.950 177.300 0.079 0.000 1.205 432 P CA 0.297 63.445 63.100 0.081 0.000 0.771 432 P CB 0.808 32.557 31.700 0.083 0.000 0.858 433 G N 1.444 110.284 108.800 0.067 0.000 2.683 433 G HA2 0.507 4.314 3.960 -0.254 0.000 0.260 433 G HA3 0.507 4.314 3.960 -0.254 0.000 0.260 433 G C 0.142 175.064 174.900 0.038 0.000 1.238 433 G CA 0.204 45.340 45.100 0.061 0.000 0.934 433 G HN 0.751 nan 8.290 nan 0.000 0.534 434 G N -2.111 106.711 108.800 0.038 0.000 2.336 434 G HA2 0.658 4.466 3.960 -0.254 0.000 0.286 434 G HA3 0.658 4.466 3.960 -0.254 0.000 0.286 434 G C -1.117 173.772 174.900 -0.018 0.000 1.269 434 G CA 0.259 45.365 45.100 0.011 0.000 0.873 434 G HN 1.667 nan 8.290 nan 0.000 0.494 435 A N -0.531 122.216 122.820 -0.121 0.000 2.386 435 A HA 0.951 5.118 4.320 -0.254 0.000 0.308 435 A C -0.539 176.905 177.584 -0.233 0.000 1.128 435 A CA -0.502 51.350 52.037 -0.307 0.000 0.789 435 A CB 2.079 20.821 19.000 -0.430 0.000 1.325 435 A HN 0.901 nan 8.150 nan 0.000 0.437 436 K N 0.860 121.110 120.400 -0.251 0.000 2.571 436 K HA 0.284 4.451 4.320 -0.254 0.000 0.252 436 K C -1.184 175.326 176.600 -0.151 0.000 0.956 436 K CA -0.476 55.708 56.287 -0.172 0.000 0.822 436 K CB 1.424 33.830 32.500 -0.155 0.000 1.286 436 K HN 0.831 nan 8.250 nan 0.000 0.439 437 R N 4.173 124.608 120.500 -0.108 0.000 2.298 437 R HA 0.376 4.564 4.340 -0.254 0.000 0.310 437 R C -0.125 176.204 176.300 0.049 0.000 1.068 437 R CA 0.107 56.200 56.100 -0.012 0.000 0.957 437 R CB 0.754 31.073 30.300 0.031 0.000 1.003 437 R HN 0.457 nan 8.270 nan 0.000 0.454 438 M N 2.408 122.064 119.600 0.094 0.000 2.501 438 M HA 0.228 4.555 4.480 -0.254 0.000 0.293 438 M C -1.265 174.907 176.300 -0.213 0.000 1.192 438 M CA -1.102 54.053 55.300 -0.242 0.000 0.886 438 M CB 2.433 34.742 32.600 -0.484 0.000 1.710 438 M HN 0.452 nan 8.290 nan 0.000 0.457 439 Y N 1.853 121.692 120.300 -0.768 0.000 2.327 439 Y HA 0.435 4.822 4.550 -0.271 0.000 0.336 439 Y C 0.372 175.965 175.900 -0.512 0.000 1.035 439 Y CA -0.308 57.098 58.100 -1.158 0.000 1.165 439 Y CB 0.964 38.482 38.460 -1.569 0.000 1.181 439 Y HN 0.412 nan 8.280 nan 0.000 0.494 440 V N 2.511 121.863 119.914 -0.937 0.000 3.380 440 V HA 0.667 4.635 4.120 -0.254 0.000 0.307 440 V C 0.383 176.081 176.094 -0.660 0.000 1.434 440 V CA 0.134 62.101 62.300 -0.555 0.000 1.075 440 V CB -0.287 31.310 31.823 -0.378 0.000 0.954 440 V HN 1.363 nan 8.190 nan 0.000 0.444 441 G N 1.335 109.249 108.800 -1.477 0.000 3.225 441 G HA2 -0.149 3.659 3.960 -0.254 0.000 0.686 441 G HA3 -0.149 3.659 3.960 -0.254 0.000 0.686 441 G C 0.034 174.681 174.900 -0.421 0.000 1.105 441 G CA 0.006 44.630 45.100 -0.794 0.000 0.831 441 G HN 0.574 nan 8.290 nan 0.000 0.578 442 R N 1.241 121.678 120.500 -0.106 0.000 2.200 442 R HA -0.139 4.049 4.340 -0.254 0.000 0.234 442 R C 2.632 178.935 176.300 0.005 0.000 1.127 442 R CA 2.167 58.282 56.100 0.025 0.000 0.989 442 R CB -0.041 30.349 30.300 0.149 0.000 0.869 442 R HN 0.704 nan 8.270 nan 0.000 0.459 443 Q N -0.460 119.346 119.800 0.009 0.000 2.488 443 Q HA -0.080 4.107 4.340 -0.254 0.000 0.211 443 Q C 0.074 176.097 176.000 0.039 0.000 0.967 443 Q CA 0.894 56.717 55.803 0.034 0.000 0.926 443 Q CB 0.004 28.773 28.738 0.051 0.000 0.992 443 Q HN 0.353 nan 8.270 nan 0.000 0.506 444 N N 0.903 119.604 118.700 0.001 0.000 2.214 444 N HA 0.222 4.809 4.740 -0.254 0.000 0.214 444 N C -0.171 175.300 175.510 -0.064 0.000 1.132 444 N CA 0.388 53.456 53.050 0.030 0.000 0.856 444 N CB 0.724 39.253 38.487 0.070 0.000 1.020 444 N HN 0.287 nan 8.380 nan 0.000 0.509 445 A N -0.008 122.777 122.820 -0.057 0.000 2.531 445 A HA 0.414 4.581 4.320 -0.254 0.000 0.236 445 A C 1.500 179.061 177.584 -0.038 0.000 1.062 445 A CA 0.909 52.910 52.037 -0.061 0.000 0.760 445 A CB -0.267 18.724 19.000 -0.015 0.000 0.995 445 A HN 0.440 nan 8.150 nan 0.000 0.501 446 G N 1.188 109.953 108.800 -0.059 0.000 2.212 446 G HA2 -0.249 3.558 3.960 -0.254 0.000 0.266 446 G HA3 -0.249 3.558 3.960 -0.254 0.000 0.266 446 G C 0.143 175.034 174.900 -0.015 0.000 0.978 446 G CA 0.713 45.793 45.100 -0.033 0.000 0.632 446 G HN 0.935 nan 8.290 nan 0.000 0.537 447 E N 0.796 120.987 120.200 -0.015 0.000 2.383 447 E HA 0.408 4.606 4.350 -0.254 0.000 0.264 447 E C -0.029 176.628 176.600 0.095 0.000 1.050 447 E CA 0.375 56.831 56.400 0.093 0.000 0.896 447 E CB 0.489 30.346 29.700 0.261 0.000 0.982 447 E HN 0.129 nan 8.360 nan 0.000 0.424 448 T N 2.995 117.680 114.554 0.219 0.000 2.733 448 T HA 0.196 4.394 4.350 -0.254 0.000 0.294 448 T C -0.939 174.056 174.700 0.492 0.000 0.956 448 T CA -0.507 61.732 62.100 0.232 0.000 0.987 448 T CB 0.089 69.047 68.868 0.151 0.000 0.920 448 T HN 0.250 nan 8.240 nan 0.000 0.470 449 W N 2.715 124.097 121.300 0.136 0.000 2.578 449 W HA 0.569 5.090 4.660 -0.232 0.000 0.353 449 W C 0.489 177.220 176.519 0.353 0.000 1.088 449 W CA -1.095 56.385 57.345 0.224 0.000 1.235 449 W CB 0.674 30.285 29.460 0.251 0.000 1.362 449 W HN 0.805 nan 8.180 nan 0.000 0.592 450 H N -1.429 117.857 119.070 0.359 0.000 3.012 450 H HA 0.362 4.764 4.556 -0.256 0.000 0.367 450 H C -1.299 174.030 175.328 0.002 0.000 1.211 450 H CA -1.000 55.190 56.048 0.236 0.000 1.139 450 H CB 1.770 31.593 29.762 0.102 0.000 1.838 450 H HN 0.163 nan 8.280 nan 0.000 0.550 451 D N 2.726 122.813 120.400 -0.522 0.000 2.344 451 D HA -0.012 4.475 4.640 -0.254 0.000 0.253 451 D C 0.985 176.809 176.300 -0.793 0.000 1.255 451 D CA -0.122 53.389 54.000 -0.814 0.000 0.894 451 D CB 0.422 40.791 40.800 -0.717 0.000 1.067 451 D HN 0.672 nan 8.370 nan 0.000 0.492 452 I N 3.051 123.190 120.570 -0.718 0.000 2.567 452 I HA -0.241 3.776 4.170 -0.254 0.000 0.257 452 I C 1.775 177.711 176.117 -0.300 0.000 1.184 452 I CA 1.323 62.317 61.300 -0.510 0.000 1.451 452 I CB 0.127 37.899 38.000 -0.381 0.000 1.089 452 I HN 0.523 nan 8.210 nan 0.000 0.441 453 T N -2.731 111.649 114.554 -0.291 0.000 3.067 453 T HA 0.128 4.326 4.350 -0.254 0.000 0.261 453 T C 1.622 176.234 174.700 -0.147 0.000 1.110 453 T CA 0.676 62.663 62.100 -0.189 0.000 1.113 453 T CB 0.123 68.885 68.868 -0.177 0.000 0.917 453 T HN 0.527 nan 8.240 nan 0.000 0.499 454 G N 1.679 110.373 108.800 -0.177 0.000 2.179 454 G HA2 -0.335 3.472 3.960 -0.254 0.000 0.260 454 G HA3 -0.335 3.472 3.960 -0.254 0.000 0.260 454 G C 0.965 175.820 174.900 -0.074 0.000 0.977 454 G CA 0.384 45.426 45.100 -0.095 0.000 0.641 454 G HN 0.505 nan 8.290 nan 0.000 0.533 455 N N 0.236 118.876 118.700 -0.100 0.000 2.223 455 N HA -0.019 4.568 4.740 -0.254 0.000 0.185 455 N C 1.183 176.669 175.510 -0.039 0.000 1.016 455 N CA 1.059 54.073 53.050 -0.060 0.000 0.863 455 N CB -0.047 38.401 38.487 -0.066 0.000 0.983 455 N HN 0.600 nan 8.380 nan 0.000 0.429 456 R N -0.396 120.064 120.500 -0.066 0.000 2.599 456 R HA 0.254 4.441 4.340 -0.254 0.000 0.295 456 R C 0.661 176.961 176.300 -0.000 0.000 0.963 456 R CA -0.228 55.864 56.100 -0.013 0.000 0.883 456 R CB 1.590 31.910 30.300 0.033 0.000 1.171 456 R HN 0.069 nan 8.270 nan 0.000 0.450 457 S N 0.580 116.300 115.700 0.033 0.000 2.503 457 S HA -0.000 4.317 4.470 -0.254 0.000 0.217 457 S C 0.568 175.221 174.600 0.089 0.000 0.999 457 S CA -0.090 58.144 58.200 0.056 0.000 0.914 457 S CB 0.194 63.420 63.200 0.042 0.000 0.782 457 S HN 0.609 nan 8.310 nan 0.000 0.520 458 E N 3.197 123.450 120.200 0.089 0.000 2.290 458 E HA 0.315 4.513 4.350 -0.254 0.000 0.277 458 E C -2.542 174.172 176.600 0.190 0.000 1.035 458 E CA -2.289 54.169 56.400 0.097 0.000 0.873 458 E CB 0.592 30.310 29.700 0.030 0.000 1.029 458 E HN 0.249 nan 8.360 nan 0.000 0.419 459 P HA 0.072 nan 4.420 nan 0.000 0.274 459 P C -1.259 176.139 177.300 0.164 0.000 1.246 459 P CA -0.413 62.832 63.100 0.242 0.000 0.795 459 P CB 0.770 32.581 31.700 0.184 0.000 1.006 460 V N 1.624 121.635 119.914 0.162 0.000 2.487 460 V HA 0.261 4.229 4.120 -0.254 0.000 0.298 460 V C -0.149 175.908 176.094 -0.062 0.000 1.028 460 V CA -0.702 61.567 62.300 -0.053 0.000 0.860 460 V CB 2.127 33.757 31.823 -0.322 0.000 0.991 460 V HN 0.201 nan 8.190 nan 0.000 0.427 461 V N 5.649 125.483 119.914 -0.134 0.000 2.407 461 V HA 0.392 4.359 4.120 -0.254 0.000 0.278 461 V C 0.155 176.099 176.094 -0.251 0.000 1.037 461 V CA -0.617 61.602 62.300 -0.136 0.000 0.900 461 V CB 1.494 33.268 31.823 -0.082 0.000 0.983 461 V HN 0.574 nan 8.190 nan 0.000 0.459 462 I N 5.580 125.959 120.570 -0.318 0.000 2.533 462 I HA 0.122 4.140 4.170 -0.254 0.000 0.284 462 I C 0.716 176.717 176.117 -0.193 0.000 1.109 462 I CA 0.051 61.135 61.300 -0.359 0.000 1.412 462 I CB 0.305 38.006 38.000 -0.499 0.000 1.396 462 I HN 0.859 nan 8.210 nan 0.000 0.543 463 N N 4.254 122.877 118.700 -0.128 0.000 2.327 463 N HA 0.004 4.592 4.740 -0.254 0.000 0.257 463 N C 0.965 176.465 175.510 -0.015 0.000 1.281 463 N CA 0.056 53.074 53.050 -0.054 0.000 0.942 463 N CB 0.081 38.552 38.487 -0.028 0.000 1.199 463 N HN 0.526 nan 8.380 nan 0.000 0.532 464 S N -1.686 114.018 115.700 0.006 0.000 2.440 464 S HA -0.139 4.178 4.470 -0.254 0.000 0.238 464 S C 0.898 175.538 174.600 0.067 0.000 1.010 464 S CA 0.915 59.129 58.200 0.023 0.000 0.972 464 S CB -0.360 62.850 63.200 0.018 0.000 0.774 464 S HN 0.613 nan 8.310 nan 0.000 0.501 465 E N 0.772 121.051 120.200 0.131 0.000 2.474 465 E HA 0.278 4.476 4.350 -0.254 0.000 0.194 465 E C 1.391 178.176 176.600 0.309 0.000 1.041 465 E CA 0.549 57.098 56.400 0.248 0.000 0.874 465 E CB -0.026 29.894 29.700 0.367 0.000 0.914 465 E HN 0.697 nan 8.360 nan 0.000 0.498 466 G N 0.609 109.485 108.800 0.127 0.000 2.144 466 G HA2 -0.208 3.599 3.960 -0.254 0.000 0.218 466 G HA3 -0.208 3.599 3.960 -0.254 0.000 0.218 466 G C -0.521 174.218 174.900 -0.269 0.000 0.988 466 G CA -0.201 44.819 45.100 -0.134 0.000 0.659 466 G HN 0.075 nan 8.290 nan 0.000 0.522 467 W N 0.277 121.528 121.300 -0.082 0.000 2.520 467 W HA 0.676 5.307 4.660 -0.048 0.000 0.323 467 W C 0.574 176.923 176.519 -0.284 0.000 1.062 467 W CA 0.126 57.408 57.345 -0.105 0.000 1.215 467 W CB 1.981 31.412 29.460 -0.048 0.000 1.340 467 W HN 0.507 nan 8.180 nan 0.000 0.516 468 G N 1.118 109.788 108.800 -0.215 0.000 2.481 468 G HA2 0.472 4.280 3.960 -0.254 0.000 0.315 468 G HA3 0.472 4.280 3.960 -0.254 0.000 0.315 468 G C -1.653 172.695 174.900 -0.920 0.000 1.231 468 G CA -0.789 43.838 45.100 -0.789 0.000 0.968 468 G HN 0.403 nan 8.290 nan 0.000 0.482 469 E N 1.041 120.727 120.200 -0.858 0.000 2.035 469 E HA 0.392 4.590 4.350 -0.254 0.000 0.271 469 E C -0.875 175.224 176.600 -0.834 0.000 0.953 469 E CA -0.457 55.569 56.400 -0.622 0.000 0.777 469 E CB 0.429 29.928 29.700 -0.335 0.000 1.104 469 E HN 0.232 nan 8.360 nan 0.000 0.408 470 F N 2.420 122.090 119.950 -0.466 0.000 2.399 470 F HA 0.372 4.755 4.527 -0.240 0.000 0.328 470 F C 0.779 176.241 175.800 -0.563 0.000 1.084 470 F CA -0.467 57.208 58.000 -0.543 0.000 1.053 470 F CB 1.019 39.719 39.000 -0.501 0.000 1.209 470 F HN 0.379 nan 8.300 nan 0.000 0.502 471 H N 0.445 119.592 119.070 0.129 0.000 2.637 471 H HA 0.658 5.061 4.556 -0.254 0.000 0.363 471 H C -1.214 174.245 175.328 0.218 0.000 1.131 471 H CA -0.768 55.367 56.048 0.145 0.000 1.183 471 H CB 2.522 32.351 29.762 0.112 0.000 1.637 471 H HN 0.470 nan 8.280 nan 0.000 0.531 472 V N 3.145 123.185 119.914 0.211 0.000 2.760 472 V HA 0.229 4.197 4.120 -0.254 0.000 0.309 472 V C -0.652 175.507 176.094 0.108 0.000 1.077 472 V CA -0.799 61.581 62.300 0.133 0.000 0.910 472 V CB 2.077 33.942 31.823 0.069 0.000 1.008 472 V HN 0.718 nan 8.190 nan 0.000 0.424 473 N N 3.071 121.822 118.700 0.085 0.000 2.347 473 N HA 0.345 4.933 4.740 -0.254 0.000 0.253 473 N C 0.337 175.894 175.510 0.079 0.000 1.274 473 N CA 0.478 53.572 53.050 0.073 0.000 0.941 473 N CB 0.791 39.312 38.487 0.056 0.000 1.200 473 N HN 0.935 nan 8.380 nan 0.000 0.514 474 G N -1.663 107.179 108.800 0.071 0.000 2.441 474 G HA2 0.377 4.184 3.960 -0.254 0.000 0.243 474 G HA3 0.377 4.184 3.960 -0.254 0.000 0.243 474 G C 0.825 175.788 174.900 0.106 0.000 1.281 474 G CA 0.048 45.194 45.100 0.077 0.000 0.854 474 G HN 0.789 nan 8.290 nan 0.000 0.560 475 G N -0.190 108.709 108.800 0.165 0.000 2.341 475 G HA2 -0.051 3.756 3.960 -0.254 0.000 0.292 475 G HA3 -0.051 3.756 3.960 -0.254 0.000 0.292 475 G C 0.445 175.559 174.900 0.356 0.000 1.021 475 G CA 1.016 46.306 45.100 0.316 0.000 0.905 475 G HN 1.328 nan 8.290 nan 0.000 0.508 476 S N -2.393 113.439 115.700 0.221 0.000 2.806 476 S HA 0.828 5.145 4.470 -0.254 0.000 0.306 476 S C -0.682 173.946 174.600 0.047 0.000 1.167 476 S CA 0.120 58.393 58.200 0.122 0.000 0.847 476 S CB 2.342 65.591 63.200 0.082 0.000 1.216 476 S HN 1.541 nan 8.310 nan 0.000 0.532 477 V N 1.265 121.171 119.914 -0.012 0.000 2.841 477 V HA 0.868 4.835 4.120 -0.254 0.000 0.310 477 V C -1.283 174.746 176.094 -0.110 0.000 1.090 477 V CA -0.118 62.140 62.300 -0.070 0.000 0.930 477 V CB 1.983 33.751 31.823 -0.091 0.000 1.014 477 V HN 0.881 nan 8.190 nan 0.000 0.425 478 S N 6.484 122.090 115.700 -0.157 0.000 2.538 478 S HA 0.731 5.048 4.470 -0.254 0.000 0.288 478 S C -0.910 173.481 174.600 -0.349 0.000 1.108 478 S CA -0.427 57.599 58.200 -0.289 0.000 0.971 478 S CB 1.575 64.589 63.200 -0.309 0.000 1.041 478 S HN 0.647 nan 8.310 nan 0.000 0.483 479 I N 3.106 123.402 120.570 -0.457 0.000 2.476 479 I HA 0.315 4.333 4.170 -0.254 0.000 0.281 479 I C -1.491 174.358 176.117 -0.448 0.000 1.040 479 I CA -0.563 60.514 61.300 -0.372 0.000 1.094 479 I CB 0.971 38.807 38.000 -0.272 0.000 1.219 479 I HN 0.569 nan 8.210 nan 0.000 0.450 480 Y N 5.854 126.007 120.300 -0.245 0.000 2.316 480 Y HA 0.568 4.973 4.550 -0.242 0.000 0.331 480 Y C 0.430 176.141 175.900 -0.315 0.000 1.083 480 Y CA -0.584 57.445 58.100 -0.119 0.000 1.206 480 Y CB 1.435 40.020 38.460 0.208 0.000 1.195 480 Y HN 0.346 nan 8.280 nan 0.000 0.497 481 V N 0.029 119.705 119.914 -0.397 0.000 3.159 481 V HA 0.514 4.481 4.120 -0.254 0.000 0.308 481 V C -0.721 174.843 176.094 -0.883 0.000 1.190 481 V CA -1.577 60.097 62.300 -1.042 0.000 1.037 481 V CB 1.747 32.762 31.823 -1.347 0.000 1.060 481 V HN 0.593 nan 8.190 nan 0.000 0.437 482 Q N 1.730 120.863 119.800 -1.111 0.000 2.308 482 Q HA 0.107 4.294 4.340 -0.254 0.000 0.313 482 Q C 0.178 176.136 176.000 -0.070 0.000 1.075 482 Q CA 0.868 56.427 55.803 -0.407 0.000 0.995 482 Q CB 0.240 28.901 28.738 -0.128 0.000 1.107 482 Q HN 0.888 nan 8.270 nan 0.000 0.380 483 R N 0.000 120.537 120.500 0.062 0.000 2.786 483 R HA 0.000 4.187 4.340 -0.254 0.000 0.208 483 R CA 0.000 56.052 56.100 -0.081 0.000 0.921 483 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 483 R HN 0.000 nan 8.270 nan 0.000 0.535