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 4xim_1_B DATA FIRST_RESID 4 DATA SEQUENCE QATREDKFSF GLWTVGWQAR DAFGDATRTA LDPVEAVHKL AEIGAYGITF DATA SEQUENCE HDDDLVPFGS DAQTRDGIIA GFKKALDETG LIVPMVTTNL FTHPVFKDGG DATA SEQUENCE FTSNDRSVRR YAIRKVLRQM DLGAELGAKT LVLWGGREGA EYDSAKDVSA DATA SEQUENCE ALDRYREALN LLAQYSEDRG YGLRFAIEPK PNEPRGDILL PTAGHAIAFV DATA SEQUENCE QELERPELFG INPETGHEQM SNLNFTQGIA QALWHKKLFH IDLNGQHGPK DATA SEQUENCE FDQDLVFGHG DLLNAFSLVD LLENGPDGAP AYDGPRHFDY KPSRTEDYDG DATA SEQUENCE VWESAKANIR MYLLLKERAK AFRADPEVQE ALAASKVAEL KTPTLNPGEG DATA SEQUENCE YAELLADRSA FEDYDADAVG AKGFGFVKLN QLAIEHLLGA R 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.092 176.000 0.153 0.000 1.003 4 Q CA 0.000 55.870 55.803 0.111 0.000 1.022 4 Q CB 0.000 28.789 28.738 0.085 0.000 1.108 5 A N 1.549 124.481 122.820 0.188 0.000 2.401 5 A HA 0.804 5.124 4.320 -0.000 0.000 0.259 5 A C 0.788 178.483 177.584 0.185 0.000 1.103 5 A CA 0.555 52.761 52.037 0.281 0.000 0.789 5 A CB 0.087 19.317 19.000 0.382 0.000 1.035 5 A HN 2.109 nan 8.150 nan 0.000 0.491 6 T N -0.404 114.228 114.554 0.130 0.000 2.940 6 T HA 0.476 4.826 4.350 -0.000 0.000 0.288 6 T C 0.852 175.565 174.700 0.022 0.000 1.045 6 T CA -0.723 61.413 62.100 0.061 0.000 1.018 6 T CB 1.175 70.057 68.868 0.023 0.000 1.151 6 T HN 0.580 nan 8.240 nan 0.000 0.529 7 R N -0.043 120.470 120.500 0.022 0.000 2.237 7 R HA -0.013 4.327 4.340 -0.000 0.000 0.219 7 R C 2.189 178.390 176.300 -0.166 0.000 1.080 7 R CA 0.997 57.107 56.100 0.017 0.000 0.995 7 R CB -0.119 30.247 30.300 0.109 0.000 0.875 7 R HN 0.724 nan 8.270 nan 0.000 0.462 8 E N 0.432 120.533 120.200 -0.166 0.000 2.418 8 E HA -0.103 4.247 4.350 -0.000 0.000 0.197 8 E C 0.921 177.294 176.600 -0.379 0.000 1.026 8 E CA 0.829 57.086 56.400 -0.239 0.000 0.862 8 E CB -0.194 29.420 29.700 -0.142 0.000 0.799 8 E HN 0.425 nan 8.360 nan 0.000 0.518 9 D N 0.546 120.666 120.400 -0.466 0.000 2.234 9 D HA -0.010 4.630 4.640 -0.000 0.000 0.205 9 D C 0.441 176.072 176.300 -1.116 0.000 0.962 9 D CA 0.510 54.029 54.000 -0.801 0.000 0.855 9 D CB -0.073 40.181 40.800 -0.909 0.000 0.951 9 D HN 0.274 nan 8.370 nan 0.000 0.500 10 K N 0.311 120.116 120.400 -0.992 0.000 3.244 10 K HA -0.189 4.131 4.320 -0.000 0.000 0.270 10 K C -0.855 175.336 176.600 -0.682 0.000 1.016 10 K CA 0.050 55.544 56.287 -1.322 0.000 0.754 10 K CB -1.708 30.077 32.500 -1.192 0.000 1.326 10 K HN 0.070 nan 8.250 nan 0.000 0.465 11 F N 1.160 121.031 119.950 -0.131 0.000 2.420 11 F HA 0.226 4.753 4.527 -0.000 0.000 0.352 11 F C 1.290 177.226 175.800 0.228 0.000 1.108 11 F CA -0.460 57.524 58.000 -0.026 0.000 1.162 11 F CB 1.271 40.362 39.000 0.151 0.000 1.118 11 F HN 0.180 nan 8.300 nan 0.000 0.510 12 S N 2.570 118.412 115.700 0.236 0.000 2.632 12 S HA 0.891 5.361 4.470 -0.000 0.000 0.289 12 S C -1.286 173.368 174.600 0.090 0.000 1.115 12 S CA -0.763 57.642 58.200 0.341 0.000 0.889 12 S CB 2.095 65.532 63.200 0.396 0.000 1.116 12 S HN 0.271 nan 8.310 nan 0.000 0.486 13 F N -0.400 119.695 119.950 0.242 0.000 2.601 13 F HA 0.692 5.219 4.527 -0.000 0.000 0.309 13 F C 0.700 176.501 175.800 0.002 0.000 1.089 13 F CA -0.520 57.508 58.000 0.046 0.000 0.940 13 F CB 2.051 41.130 39.000 0.131 0.000 1.273 13 F HN 0.994 nan 8.300 nan 0.000 0.450 14 G N 1.093 109.777 108.800 -0.194 0.000 2.444 14 G HA2 0.389 4.349 3.960 -0.000 0.000 0.268 14 G HA3 0.389 4.349 3.960 -0.000 0.000 0.268 14 G C 0.461 175.144 174.900 -0.362 0.000 1.203 14 G CA -0.421 44.211 45.100 -0.780 0.000 0.835 14 G HN 0.749 nan 8.290 nan 0.000 0.543 15 L N 1.441 122.691 121.223 0.046 0.000 2.191 15 L HA 0.019 4.359 4.340 -0.000 0.000 0.212 15 L C 2.265 179.296 176.870 0.268 0.000 1.103 15 L CA 1.643 56.634 54.840 0.251 0.000 0.769 15 L CB -0.619 41.670 42.059 0.384 0.000 0.908 15 L HN 0.849 nan 8.230 nan 0.000 0.438 16 W N -1.265 120.225 121.300 0.316 0.000 2.937 16 W HA 0.140 4.800 4.660 -0.000 0.000 0.245 16 W C 2.011 178.649 176.519 0.198 0.000 1.306 16 W CA 0.793 58.308 57.345 0.284 0.000 1.470 16 W CB -1.551 28.119 29.460 0.350 0.000 1.132 16 W HN 0.206 nan 8.180 nan 0.000 0.675 17 T N -0.234 114.133 114.554 -0.313 0.000 2.739 17 T HA -0.190 4.160 4.350 -0.000 0.000 0.246 17 T C 1.892 176.464 174.700 -0.215 0.000 1.058 17 T CA 2.183 64.076 62.100 -0.344 0.000 1.184 17 T CB -1.190 67.458 68.868 -0.366 0.000 0.887 17 T HN 0.313 nan 8.240 nan 0.000 0.408 18 V N 0.278 120.107 119.914 -0.142 0.000 2.720 18 V HA 0.248 4.368 4.120 -0.000 0.000 0.256 18 V C 2.541 178.616 176.094 -0.031 0.000 1.082 18 V CA 1.567 63.752 62.300 -0.192 0.000 1.101 18 V CB -1.658 29.987 31.823 -0.296 0.000 0.693 18 V HN 0.660 nan 8.190 nan 0.000 0.479 19 G N -1.351 107.515 108.800 0.110 0.000 2.985 19 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.209 19 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.209 19 G C 0.233 175.280 174.900 0.245 0.000 1.165 19 G CA -0.361 44.867 45.100 0.214 0.000 0.776 19 G HN 0.644 nan 8.290 nan 0.000 0.541 20 W N 1.914 123.220 121.300 0.009 0.000 2.381 20 W HA 0.270 4.930 4.660 -0.000 0.000 0.321 20 W C 1.102 177.606 176.519 -0.025 0.000 1.407 20 W CA -0.427 56.930 57.345 0.019 0.000 1.274 20 W CB 0.623 30.073 29.460 -0.018 0.000 1.310 20 W HN 0.155 nan 8.180 nan 0.000 0.551 21 Q N 5.236 124.833 119.800 -0.338 0.000 2.472 21 Q HA 0.132 4.472 4.340 -0.000 0.000 0.208 21 Q C 1.367 176.911 176.000 -0.761 0.000 0.958 21 Q CA 0.764 56.323 55.803 -0.407 0.000 0.932 21 Q CB -0.026 28.589 28.738 -0.205 0.000 1.007 21 Q HN 0.741 nan 8.270 nan 0.000 0.508 22 A N 1.587 123.407 122.820 -1.668 0.000 3.009 22 A HA -0.216 4.104 4.320 -0.000 0.000 0.264 22 A C 0.132 177.174 177.584 -0.903 0.000 1.408 22 A CA 0.708 51.580 52.037 -1.942 0.000 0.789 22 A CB -1.921 16.436 19.000 -1.071 0.000 1.040 22 A HN 0.394 nan 8.150 nan 0.000 0.576 23 R N 0.408 120.519 120.500 -0.648 0.000 2.210 23 R HA 0.396 4.736 4.340 -0.000 0.000 0.338 23 R C 0.105 176.412 176.300 0.011 0.000 1.062 23 R CA 0.281 56.256 56.100 -0.209 0.000 0.902 23 R CB 0.278 30.507 30.300 -0.119 0.000 1.050 23 R HN 0.637 nan 8.270 nan 0.000 0.461 24 D N 3.508 123.962 120.400 0.090 0.000 2.564 24 D HA 0.193 4.833 4.640 -0.000 0.000 0.273 24 D C 0.734 177.104 176.300 0.117 0.000 1.192 24 D CA -0.490 53.652 54.000 0.236 0.000 1.080 24 D CB 0.489 41.475 40.800 0.310 0.000 1.160 24 D HN 0.303 nan 8.370 nan 0.000 0.607 25 A N -1.214 121.664 122.820 0.097 0.000 2.121 25 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 25 A C 1.230 178.571 177.584 -0.405 0.000 1.154 25 A CA 0.752 52.687 52.037 -0.170 0.000 0.679 25 A CB -0.859 17.965 19.000 -0.294 0.000 0.795 25 A HN 0.459 nan 8.150 nan 0.000 0.458 26 F N -1.511 118.426 119.950 -0.022 0.000 2.688 26 F HA 0.455 4.982 4.527 -0.000 0.000 0.310 26 F C 1.054 176.837 175.800 -0.027 0.000 1.098 26 F CA 0.288 58.270 58.000 -0.031 0.000 1.228 26 F CB 0.804 39.773 39.000 -0.051 0.000 1.042 26 F HN 0.253 nan 8.300 nan 0.000 0.557 27 G N -0.924 107.936 108.800 0.100 0.000 2.623 27 G HA2 0.336 4.296 3.960 -0.000 0.000 0.290 27 G HA3 0.336 4.296 3.960 -0.000 0.000 0.290 27 G C -1.784 173.112 174.900 -0.007 0.000 1.437 27 G CA -0.779 44.348 45.100 0.044 0.000 0.798 27 G HN -0.235 nan 8.290 nan 0.000 0.488 28 D N 0.147 120.531 120.400 -0.026 0.000 2.358 28 D HA 0.492 5.132 4.640 -0.000 0.000 0.244 28 D C 0.952 177.193 176.300 -0.099 0.000 1.163 28 D CA 0.391 54.359 54.000 -0.053 0.000 0.945 28 D CB 1.336 42.112 40.800 -0.041 0.000 1.152 28 D HN 0.626 nan 8.370 nan 0.000 0.451 29 A N 0.204 122.951 122.820 -0.121 0.000 2.511 29 A HA 0.244 4.564 4.320 -0.000 0.000 0.242 29 A C 1.156 178.648 177.584 -0.154 0.000 1.069 29 A CA 0.168 52.093 52.037 -0.187 0.000 0.763 29 A CB -0.059 18.847 19.000 -0.156 0.000 1.001 29 A HN 0.603 nan 8.150 nan 0.000 0.498 30 T N -0.116 114.317 114.554 -0.202 0.000 3.069 30 T HA 0.302 4.652 4.350 -0.000 0.000 0.252 30 T C 0.614 175.229 174.700 -0.140 0.000 1.053 30 T CA 0.031 62.041 62.100 -0.148 0.000 0.964 30 T CB -0.037 68.743 68.868 -0.146 0.000 1.005 30 T HN 0.673 nan 8.240 nan 0.000 0.532 31 R N 1.402 121.803 120.500 -0.165 0.000 2.771 31 R HA 0.549 4.889 4.340 -0.000 0.000 0.274 31 R C -0.341 175.965 176.300 0.010 0.000 0.987 31 R CA -0.699 55.336 56.100 -0.109 0.000 0.908 31 R CB 1.708 31.816 30.300 -0.319 0.000 1.213 31 R HN 0.342 nan 8.270 nan 0.000 0.468 32 T N -0.969 113.683 114.554 0.163 0.000 2.788 32 T HA 0.489 4.839 4.350 -0.000 0.000 0.287 32 T C 0.640 175.465 174.700 0.208 0.000 1.007 32 T CA -0.819 61.373 62.100 0.152 0.000 1.005 32 T CB 0.975 69.923 68.868 0.133 0.000 1.012 32 T HN 0.622 nan 8.240 nan 0.000 0.530 33 A N 0.804 123.701 122.820 0.128 0.000 2.445 33 A HA 0.503 4.823 4.320 -0.000 0.000 0.242 33 A C -0.084 177.580 177.584 0.133 0.000 1.075 33 A CA -0.637 51.479 52.037 0.133 0.000 0.777 33 A CB -0.295 18.759 19.000 0.090 0.000 1.013 33 A HN 0.871 nan 8.150 nan 0.000 0.493 34 L N 1.712 123.037 121.223 0.170 0.000 2.275 34 L HA 0.428 4.768 4.340 -0.000 0.000 0.288 34 L C -0.115 176.824 176.870 0.114 0.000 1.046 34 L CA -0.312 54.608 54.840 0.133 0.000 0.805 34 L CB 1.222 43.429 42.059 0.246 0.000 1.193 34 L HN 0.763 nan 8.230 nan 0.000 0.426 35 D N 6.379 126.824 120.400 0.075 0.000 2.348 35 D HA 0.233 4.873 4.640 -0.000 0.000 0.253 35 D C -1.736 174.637 176.300 0.123 0.000 1.161 35 D CA -1.339 52.710 54.000 0.081 0.000 0.876 35 D CB 1.383 42.213 40.800 0.050 0.000 1.160 35 D HN 0.410 nan 8.370 nan 0.000 0.459 36 P HA -0.178 nan 4.420 nan 0.000 0.216 36 P C 1.388 178.818 177.300 0.217 0.000 1.150 36 P CA 0.549 63.751 63.100 0.171 0.000 0.837 36 P CB 0.164 31.924 31.700 0.101 0.000 0.786 37 V N 0.291 120.315 119.914 0.184 0.000 2.358 37 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 37 V C 2.587 178.818 176.094 0.229 0.000 1.047 37 V CA 1.744 64.153 62.300 0.182 0.000 1.035 37 V CB -1.121 30.805 31.823 0.171 0.000 0.658 37 V HN 0.176 nan 8.190 nan 0.000 0.452 38 E N 0.205 120.508 120.200 0.171 0.000 2.077 38 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 38 E C 2.300 178.965 176.600 0.108 0.000 0.989 38 E CA 1.283 57.759 56.400 0.127 0.000 0.800 38 E CB -0.172 29.559 29.700 0.052 0.000 0.746 38 E HN 0.560 nan 8.360 nan 0.000 0.452 39 A N 0.595 123.514 122.820 0.164 0.000 1.892 39 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 39 A C 2.422 180.076 177.584 0.117 0.000 1.188 39 A CA 1.715 53.889 52.037 0.228 0.000 0.631 39 A CB -0.869 18.297 19.000 0.277 0.000 0.822 39 A HN 0.219 nan 8.150 nan 0.000 0.447 40 V N -0.389 119.559 119.914 0.058 0.000 2.287 40 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 40 V C 2.360 178.333 176.094 -0.202 0.000 1.053 40 V CA 2.608 64.850 62.300 -0.097 0.000 1.027 40 V CB -1.196 30.474 31.823 -0.255 0.000 0.646 40 V HN 0.755 nan 8.190 nan 0.000 0.447 41 H N -0.283 118.747 119.070 -0.067 0.000 2.326 41 H HA -0.075 4.481 4.556 -0.000 0.000 0.301 41 H C 2.401 177.617 175.328 -0.187 0.000 1.081 41 H CA 1.423 57.403 56.048 -0.113 0.000 1.334 41 H CB -0.084 29.610 29.762 -0.113 0.000 1.385 41 H HN 0.168 nan 8.280 nan 0.000 0.504 42 K N 0.678 120.956 120.400 -0.202 0.000 2.032 42 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 42 K C 2.254 178.637 176.600 -0.362 0.000 1.048 42 K CA 0.944 56.896 56.287 -0.558 0.000 0.927 42 K CB -0.514 31.180 32.500 -1.343 0.000 0.712 42 K HN 0.301 nan 8.250 nan 0.000 0.441 43 L N 0.339 121.471 121.223 -0.152 0.000 2.083 43 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 43 L C 2.537 179.410 176.870 0.004 0.000 1.083 43 L CA 1.156 55.979 54.840 -0.028 0.000 0.752 43 L CB -0.564 41.529 42.059 0.057 0.000 0.899 43 L HN 0.099 nan 8.230 nan 0.000 0.433 44 A N -0.264 122.543 122.820 -0.023 0.000 1.902 44 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 44 A C 2.264 179.854 177.584 0.010 0.000 1.181 44 A CA 1.915 53.953 52.037 0.000 0.000 0.623 44 A CB -0.509 18.465 19.000 -0.043 0.000 0.818 44 A HN 0.465 nan 8.150 nan 0.000 0.443 45 E N -0.067 120.114 120.200 -0.032 0.000 2.110 45 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 45 E C 1.850 178.445 176.600 -0.009 0.000 0.988 45 E CA 1.390 57.769 56.400 -0.036 0.000 0.804 45 E CB -0.227 29.412 29.700 -0.102 0.000 0.745 45 E HN 0.824 nan 8.360 nan 0.000 0.458 46 I N -4.085 116.484 120.570 -0.001 0.000 3.251 46 I HA 0.263 4.433 4.170 -0.000 0.000 0.277 46 I C 1.268 177.449 176.117 0.106 0.000 1.268 46 I CA 0.990 62.316 61.300 0.043 0.000 1.449 46 I CB 0.497 38.522 38.000 0.042 0.000 1.083 46 I HN 0.200 nan 8.210 nan 0.000 0.464 47 G N 1.231 110.114 108.800 0.137 0.000 2.192 47 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.193 47 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.193 47 G C 0.433 175.527 174.900 0.325 0.000 0.999 47 G CA -0.136 45.091 45.100 0.212 0.000 0.659 47 G HN 0.834 nan 8.290 nan 0.000 0.503 48 A N 0.023 123.059 122.820 0.360 0.000 2.466 48 A HA 0.565 4.885 4.320 -0.000 0.000 0.238 48 A C 0.727 178.543 177.584 0.387 0.000 1.074 48 A CA 1.075 53.407 52.037 0.493 0.000 0.774 48 A CB 0.138 19.440 19.000 0.505 0.000 1.015 48 A HN 1.630 nan 8.150 nan 0.000 0.498 49 Y N 0.495 120.914 120.300 0.197 0.000 2.442 49 Y HA 0.524 5.074 4.550 -0.000 0.000 0.250 49 Y C 0.501 176.457 175.900 0.095 0.000 1.113 49 Y CA -0.314 57.845 58.100 0.098 0.000 1.273 49 Y CB -0.202 38.278 38.460 0.034 0.000 1.138 49 Y HN 0.799 nan 8.280 nan 0.000 0.522 50 G N 0.634 109.325 108.800 -0.181 0.000 2.677 50 G HA2 0.526 4.486 3.960 -0.000 0.000 0.291 50 G HA3 0.526 4.486 3.960 -0.000 0.000 0.291 50 G C -2.258 172.694 174.900 0.087 0.000 1.435 50 G CA -0.722 44.215 45.100 -0.271 0.000 0.826 50 G HN 0.300 nan 8.290 nan 0.000 0.491 51 I N 0.185 120.830 120.570 0.125 0.000 2.828 51 I HA 0.832 5.002 4.170 -0.000 0.000 0.302 51 I C 0.100 176.422 176.117 0.341 0.000 1.101 51 I CA -0.640 60.829 61.300 0.281 0.000 1.031 51 I CB 2.593 40.770 38.000 0.295 0.000 1.231 51 I HN 0.865 nan 8.210 nan 0.000 0.427 52 T N 2.346 117.137 114.554 0.394 0.000 2.864 52 T HA 0.828 5.178 4.350 -0.000 0.000 0.289 52 T C -0.841 174.239 174.700 0.635 0.000 1.082 52 T CA -0.547 61.788 62.100 0.391 0.000 1.009 52 T CB 1.941 70.941 68.868 0.220 0.000 1.234 52 T HN 0.704 nan 8.240 nan 0.000 0.526 53 F N -2.028 118.163 119.950 0.403 0.000 2.770 53 F HA 0.683 5.210 4.527 -0.000 0.000 0.313 53 F C -1.516 174.408 175.800 0.207 0.000 1.154 53 F CA -1.431 56.861 58.000 0.487 0.000 0.923 53 F CB 0.331 39.482 39.000 0.252 0.000 1.301 53 F HN 0.771 nan 8.300 nan 0.000 0.449 54 H N 1.102 120.380 119.070 0.347 0.000 2.483 54 H HA 0.287 4.843 4.556 -0.000 0.000 0.338 54 H C 0.399 175.884 175.328 0.262 0.000 1.152 54 H CA 0.301 56.396 56.048 0.078 0.000 1.264 54 H CB 1.093 30.860 29.762 0.009 0.000 1.510 54 H HN 0.672 nan 8.280 nan 0.000 0.530 55 D N 0.908 121.464 120.400 0.260 0.000 2.160 55 D HA -0.243 4.397 4.640 -0.000 0.000 0.189 55 D C 0.697 177.164 176.300 0.279 0.000 1.003 55 D CA 1.634 55.801 54.000 0.278 0.000 0.846 55 D CB -0.335 40.556 40.800 0.151 0.000 0.949 55 D HN 0.538 nan 8.370 nan 0.000 0.446 56 D N 0.218 120.753 120.400 0.224 0.000 2.378 56 D HA -0.066 4.574 4.640 -0.000 0.000 0.222 56 D C 1.163 177.575 176.300 0.187 0.000 0.980 56 D CA 0.570 54.681 54.000 0.185 0.000 0.907 56 D CB -0.133 40.757 40.800 0.150 0.000 0.899 56 D HN 0.352 nan 8.370 nan 0.000 0.527 57 D N -0.092 120.472 120.400 0.274 0.000 2.162 57 D HA -0.055 4.585 4.640 -0.000 0.000 0.205 57 D C 2.070 178.461 176.300 0.152 0.000 0.964 57 D CA 0.205 54.378 54.000 0.288 0.000 0.847 57 D CB 0.052 41.149 40.800 0.496 0.000 0.988 57 D HN 0.175 nan 8.370 nan 0.000 0.480 58 L N 0.454 121.716 121.223 0.064 0.000 2.084 58 L HA 0.057 4.397 4.340 -0.000 0.000 0.202 58 L C 0.401 177.225 176.870 -0.077 0.000 1.074 58 L CA 0.976 55.705 54.840 -0.185 0.000 0.757 58 L CB 0.204 41.890 42.059 -0.622 0.000 0.918 58 L HN -0.267 nan 8.230 nan 0.000 0.444 59 V N 1.701 121.615 119.914 -0.000 0.000 2.357 59 V HA 0.367 4.487 4.120 -0.000 0.000 0.284 59 V C -2.246 173.893 176.094 0.074 0.000 1.018 59 V CA -1.722 60.593 62.300 0.024 0.000 0.841 59 V CB 0.762 32.598 31.823 0.021 0.000 0.991 59 V HN 0.149 nan 8.190 nan 0.000 0.437 60 P HA -0.017 nan 4.420 nan 0.000 0.262 60 P C -0.229 177.152 177.300 0.134 0.000 1.182 60 P CA -0.050 63.120 63.100 0.117 0.000 0.761 60 P CB 0.173 31.928 31.700 0.091 0.000 0.795 61 F N 3.425 123.410 119.950 0.058 0.000 2.612 61 F HA 0.215 4.742 4.527 -0.000 0.000 0.389 61 F C 1.433 177.271 175.800 0.063 0.000 1.055 61 F CA 1.638 59.681 58.000 0.072 0.000 1.232 61 F CB -0.326 38.733 39.000 0.099 0.000 1.044 61 F HN 0.673 nan 8.300 nan 0.000 0.560 62 G N 3.669 112.140 108.800 -0.547 0.000 2.248 62 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.263 62 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.263 62 G C -0.147 174.683 174.900 -0.117 0.000 1.082 62 G CA 0.088 44.986 45.100 -0.336 0.000 0.863 62 G HN 0.839 nan 8.290 nan 0.000 0.495 63 S N 0.160 115.803 115.700 -0.095 0.000 2.554 63 S HA 0.530 5.000 4.470 -0.000 0.000 0.278 63 S C 0.485 175.059 174.600 -0.044 0.000 1.242 63 S CA -0.077 58.101 58.200 -0.036 0.000 1.051 63 S CB 1.032 64.225 63.200 -0.013 0.000 0.986 63 S HN 0.682 nan 8.310 nan 0.000 0.502 64 D N 1.156 121.541 120.400 -0.024 0.000 2.371 64 D HA 0.479 5.119 4.640 -0.000 0.000 0.242 64 D C 1.203 177.497 176.300 -0.011 0.000 1.218 64 D CA -0.384 53.604 54.000 -0.019 0.000 0.945 64 D CB 0.472 41.266 40.800 -0.010 0.000 1.137 64 D HN 0.366 nan 8.370 nan 0.000 0.464 65 A N 0.106 122.923 122.820 -0.006 0.000 1.892 65 A HA -0.345 3.975 4.320 -0.000 0.000 0.218 65 A C 2.126 179.715 177.584 0.009 0.000 1.188 65 A CA 2.220 54.259 52.037 0.003 0.000 0.631 65 A CB -1.156 17.848 19.000 0.007 0.000 0.822 65 A HN 0.813 nan 8.150 nan 0.000 0.447 66 Q N -0.920 118.884 119.800 0.008 0.000 2.030 66 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 66 Q C 2.131 178.139 176.000 0.013 0.000 0.986 66 Q CA 2.559 58.369 55.803 0.011 0.000 0.843 66 Q CB -0.412 28.332 28.738 0.010 0.000 0.904 66 Q HN 0.636 nan 8.270 nan 0.000 0.420 67 T N 0.790 115.350 114.554 0.010 0.000 2.652 67 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 67 T C 1.736 176.443 174.700 0.012 0.000 1.039 67 T CA 1.656 63.763 62.100 0.011 0.000 1.153 67 T CB -0.418 68.455 68.868 0.009 0.000 0.863 67 T HN 0.388 nan 8.240 nan 0.000 0.428 68 R N 1.174 121.679 120.500 0.008 0.000 2.094 68 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 68 R C 1.992 178.303 176.300 0.018 0.000 1.137 68 R CA 2.175 58.280 56.100 0.010 0.000 0.943 68 R CB -0.449 29.855 30.300 0.007 0.000 0.850 68 R HN 0.255 nan 8.270 nan 0.000 0.433 69 D N -0.560 119.853 120.400 0.022 0.000 2.123 69 D HA -0.120 4.520 4.640 -0.000 0.000 0.196 69 D C 1.757 178.076 176.300 0.032 0.000 0.992 69 D CA 1.609 55.626 54.000 0.029 0.000 0.833 69 D CB -0.604 40.212 40.800 0.027 0.000 0.954 69 D HN 0.563 nan 8.370 nan 0.000 0.455 70 G N 0.861 109.676 108.800 0.026 0.000 2.446 70 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 70 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 70 G C 1.842 176.763 174.900 0.036 0.000 1.168 70 G CA 0.461 45.578 45.100 0.028 0.000 0.771 70 G HN 0.275 nan 8.290 nan 0.000 0.551 71 I N 0.560 121.147 120.570 0.029 0.000 2.179 71 I HA -0.148 4.022 4.170 -0.000 0.000 0.242 71 I C 2.704 178.852 176.117 0.052 0.000 1.088 71 I CA 0.845 62.161 61.300 0.026 0.000 1.357 71 I CB -0.217 37.778 38.000 -0.009 0.000 1.051 71 I HN 0.157 nan 8.210 nan 0.000 0.409 72 I N 0.791 121.388 120.570 0.044 0.000 2.163 72 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 72 I C 2.803 179.003 176.117 0.138 0.000 1.085 72 I CA 1.463 62.818 61.300 0.092 0.000 1.347 72 I CB -0.550 37.493 38.000 0.072 0.000 1.044 72 I HN 0.200 nan 8.210 nan 0.000 0.408 73 A N 0.909 123.781 122.820 0.087 0.000 1.902 73 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 73 A C 2.438 180.063 177.584 0.068 0.000 1.181 73 A CA 1.972 54.049 52.037 0.067 0.000 0.623 73 A CB -1.408 17.620 19.000 0.046 0.000 0.818 73 A HN 0.478 nan 8.150 nan 0.000 0.443 74 G N -1.554 107.296 108.800 0.083 0.000 2.408 74 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 74 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 74 G C 1.432 176.389 174.900 0.095 0.000 1.150 74 G CA 1.044 46.192 45.100 0.080 0.000 0.776 74 G HN 0.451 nan 8.290 nan 0.000 0.542 75 F N 1.736 121.667 119.950 -0.032 0.000 2.102 75 F HA 0.015 4.542 4.527 -0.000 0.000 0.298 75 F C 2.656 178.425 175.800 -0.051 0.000 1.105 75 F CA 1.691 59.654 58.000 -0.061 0.000 1.239 75 F CB -0.082 38.849 39.000 -0.114 0.000 0.991 75 F HN 0.043 nan 8.300 nan 0.000 0.474 76 K N 0.025 120.397 120.400 -0.047 0.000 2.097 76 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 76 K C 2.181 178.696 176.600 -0.141 0.000 1.049 76 K CA 1.320 57.535 56.287 -0.119 0.000 0.933 76 K CB -0.217 32.281 32.500 -0.002 0.000 0.717 76 K HN 0.239 nan 8.250 nan 0.000 0.442 77 K N 0.706 121.056 120.400 -0.082 0.000 2.026 77 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 77 K C 2.259 178.801 176.600 -0.097 0.000 1.048 77 K CA 1.347 57.599 56.287 -0.059 0.000 0.929 77 K CB -0.169 32.325 32.500 -0.010 0.000 0.713 77 K HN 0.132 nan 8.250 nan 0.000 0.439 78 A N 1.345 124.078 122.820 -0.144 0.000 1.908 78 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 78 A C 2.120 179.500 177.584 -0.340 0.000 1.181 78 A CA 1.335 53.233 52.037 -0.232 0.000 0.627 78 A CB -0.630 18.216 19.000 -0.257 0.000 0.818 78 A HN 0.209 nan 8.150 nan 0.000 0.445 79 L N -0.956 120.030 121.223 -0.394 0.000 2.046 79 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 79 L C 2.523 179.270 176.870 -0.204 0.000 1.077 79 L CA 1.696 56.329 54.840 -0.345 0.000 0.747 79 L CB -1.029 40.795 42.059 -0.391 0.000 0.896 79 L HN 0.383 nan 8.230 nan 0.000 0.432 80 D N -0.480 119.823 120.400 -0.162 0.000 2.092 80 D HA -0.227 4.413 4.640 -0.000 0.000 0.193 80 D C 2.071 178.327 176.300 -0.074 0.000 0.994 80 D CA 1.561 55.504 54.000 -0.095 0.000 0.828 80 D CB -0.074 40.686 40.800 -0.067 0.000 0.963 80 D HN 0.459 nan 8.370 nan 0.000 0.450 81 E N -0.532 119.627 120.200 -0.068 0.000 2.058 81 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 81 E C 2.472 179.048 176.600 -0.040 0.000 0.997 81 E CA 1.846 58.231 56.400 -0.025 0.000 0.801 81 E CB -0.036 29.684 29.700 0.034 0.000 0.746 81 E HN 0.612 nan 8.360 nan 0.000 0.450 82 T N -4.132 110.356 114.554 -0.109 0.000 3.054 82 T HA 0.168 4.518 4.350 -0.000 0.000 0.259 82 T C 1.592 176.246 174.700 -0.077 0.000 1.092 82 T CA 0.632 62.668 62.100 -0.108 0.000 1.121 82 T CB 0.462 69.201 68.868 -0.215 0.000 0.912 82 T HN 0.316 nan 8.240 nan 0.000 0.489 83 G N 0.766 109.515 108.800 -0.085 0.000 2.157 83 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.248 83 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.248 83 G C -0.202 174.655 174.900 -0.072 0.000 0.979 83 G CA 0.018 45.083 45.100 -0.058 0.000 0.650 83 G HN 0.565 nan 8.290 nan 0.000 0.529 84 L N 1.171 122.328 121.223 -0.109 0.000 2.436 84 L HA 0.752 5.092 4.340 -0.000 0.000 0.265 84 L C 1.098 177.875 176.870 -0.154 0.000 1.168 84 L CA -0.439 54.327 54.840 -0.124 0.000 0.815 84 L CB 1.080 43.069 42.059 -0.117 0.000 1.109 84 L HN 0.428 nan 8.230 nan 0.000 0.462 85 I N -0.849 119.599 120.570 -0.204 0.000 3.133 85 I HA 0.658 4.828 4.170 -0.000 0.000 0.311 85 I C -0.913 175.127 176.117 -0.130 0.000 1.072 85 I CA -0.994 60.199 61.300 -0.178 0.000 1.015 85 I CB 2.106 39.975 38.000 -0.217 0.000 1.233 85 I HN 0.088 nan 8.210 nan 0.000 0.473 86 V N 3.361 123.249 119.914 -0.044 0.000 2.266 86 V HA 0.300 4.420 4.120 -0.000 0.000 0.271 86 V C -1.819 174.269 176.094 -0.010 0.000 1.032 86 V CA -0.949 61.387 62.300 0.061 0.000 0.806 86 V CB 0.569 32.519 31.823 0.211 0.000 1.052 86 V HN 0.711 nan 8.190 nan 0.000 0.449 87 P HA 0.019 nan 4.420 nan 0.000 0.222 87 P C 0.317 177.595 177.300 -0.037 0.000 1.153 87 P CA 0.985 64.072 63.100 -0.022 0.000 0.798 87 P CB 0.438 32.164 31.700 0.043 0.000 0.796 88 M N 0.041 119.602 119.600 -0.065 0.000 2.569 88 M HA 0.433 4.913 4.480 -0.000 0.000 0.279 88 M C -1.975 174.204 176.300 -0.202 0.000 1.253 88 M CA -1.128 54.071 55.300 -0.168 0.000 0.867 88 M CB 2.523 34.946 32.600 -0.295 0.000 1.727 88 M HN -0.250 nan 8.290 nan 0.000 0.467 89 V N -0.315 119.435 119.914 -0.273 0.000 3.078 89 V HA 0.978 5.098 4.120 -0.000 0.000 0.311 89 V C -0.947 174.958 176.094 -0.315 0.000 1.138 89 V CA -0.328 61.717 62.300 -0.424 0.000 1.007 89 V CB 1.682 33.188 31.823 -0.528 0.000 1.045 89 V HN 1.041 nan 8.190 nan 0.000 0.432 90 T N 0.729 115.067 114.554 -0.360 0.000 2.812 90 T HA 0.742 5.092 4.350 -0.000 0.000 0.294 90 T C -0.773 173.828 174.700 -0.165 0.000 1.159 90 T CA -0.000 61.953 62.100 -0.245 0.000 1.008 90 T CB 2.196 70.865 68.868 -0.331 0.000 1.289 90 T HN 1.148 nan 8.240 nan 0.000 0.514 91 T N 3.103 117.647 114.554 -0.018 0.000 2.863 91 T HA 0.461 4.811 4.350 -0.000 0.000 0.285 91 T C -0.495 174.273 174.700 0.112 0.000 1.009 91 T CA -0.769 61.350 62.100 0.032 0.000 0.989 91 T CB 1.183 70.030 68.868 -0.036 0.000 1.004 91 T HN 0.575 nan 8.240 nan 0.000 0.455 92 N N 2.973 121.683 118.700 0.017 0.000 2.406 92 N HA 0.171 4.911 4.740 -0.000 0.000 0.251 92 N C -0.338 174.903 175.510 -0.447 0.000 1.069 92 N CA -0.314 52.536 53.050 -0.333 0.000 0.947 92 N CB 0.161 38.306 38.487 -0.571 0.000 1.111 92 N HN 0.586 nan 8.380 nan 0.000 0.497 93 L N 4.497 125.419 121.223 -0.502 0.000 3.141 93 L HA 0.269 4.609 4.340 -0.000 0.000 0.267 93 L C 0.099 176.618 176.870 -0.585 0.000 1.281 93 L CA -0.184 54.053 54.840 -1.006 0.000 1.037 93 L CB -0.312 41.117 42.059 -1.050 0.000 1.407 93 L HN 0.499 nan 8.230 nan 0.000 0.566 94 F N -4.970 114.836 119.950 -0.240 0.000 2.815 94 F HA 0.247 4.774 4.527 -0.000 0.000 0.328 94 F C 1.750 177.579 175.800 0.048 0.000 0.982 94 F CA -0.178 57.758 58.000 -0.108 0.000 1.154 94 F CB -0.247 38.646 39.000 -0.177 0.000 0.980 94 F HN -0.259 nan 8.300 nan 0.000 0.603 95 T N -0.159 114.277 114.554 -0.196 0.000 2.732 95 T HA -0.098 4.252 4.350 -0.000 0.000 0.261 95 T C 0.682 175.358 174.700 -0.041 0.000 1.040 95 T CA 1.279 63.336 62.100 -0.072 0.000 1.145 95 T CB -0.557 68.175 68.868 -0.226 0.000 0.866 95 T HN 0.275 nan 8.240 nan 0.000 0.427 96 H N 2.432 121.422 119.070 -0.133 0.000 2.928 96 H HA 0.040 4.596 4.556 -0.000 0.000 0.338 96 H C -1.829 173.376 175.328 -0.205 0.000 1.047 96 H CA -1.587 54.289 56.048 -0.286 0.000 1.435 96 H CB 1.235 30.684 29.762 -0.522 0.000 1.428 96 H HN -0.025 nan 8.280 nan 0.000 0.590 97 P HA -0.205 nan 4.420 nan 0.000 0.217 97 P C 1.682 178.963 177.300 -0.032 0.000 1.148 97 P CA 0.826 63.831 63.100 -0.158 0.000 0.834 97 P CB 0.214 31.763 31.700 -0.251 0.000 0.783 98 V N -1.448 118.501 119.914 0.058 0.000 2.568 98 V HA -0.203 3.917 4.120 -0.000 0.000 0.253 98 V C 1.260 177.209 176.094 -0.242 0.000 1.072 98 V CA 1.712 63.887 62.300 -0.208 0.000 1.084 98 V CB -1.018 30.509 31.823 -0.494 0.000 0.676 98 V HN -0.031 nan 8.190 nan 0.000 0.469 99 F N 1.057 121.041 119.950 0.056 0.000 2.664 99 F HA 0.216 4.743 4.527 -0.000 0.000 0.301 99 F C 1.950 177.734 175.800 -0.028 0.000 1.126 99 F CA 0.131 58.130 58.000 -0.002 0.000 1.373 99 F CB -0.777 38.203 39.000 -0.033 0.000 1.042 99 F HN 0.302 nan 8.300 nan 0.000 0.535 100 K N -0.359 120.101 120.400 0.101 0.000 2.211 100 K HA -0.222 4.098 4.320 -0.000 0.000 0.204 100 K C 0.926 177.545 176.600 0.032 0.000 1.047 100 K CA 2.086 58.402 56.287 0.049 0.000 0.935 100 K CB -0.202 32.306 32.500 0.013 0.000 0.728 100 K HN 0.175 nan 8.250 nan 0.000 0.452 101 D N 0.211 120.634 120.400 0.039 0.000 2.395 101 D HA 0.194 4.834 4.640 -0.000 0.000 0.213 101 D C 0.056 176.356 176.300 0.000 0.000 1.110 101 D CA 0.651 54.660 54.000 0.015 0.000 0.835 101 D CB 0.911 41.722 40.800 0.019 0.000 0.965 101 D HN 0.476 nan 8.370 nan 0.000 0.505 102 G N -1.974 106.837 108.800 0.018 0.000 2.371 102 G HA2 0.253 4.213 3.960 -0.000 0.000 0.663 102 G HA3 0.253 4.213 3.960 -0.000 0.000 0.663 102 G C 0.475 175.393 174.900 0.030 0.000 1.311 102 G CA -0.346 44.721 45.100 -0.054 0.000 0.985 102 G HN 0.257 nan 8.290 nan 0.000 0.566 103 G N -1.183 107.511 108.800 -0.176 0.000 2.651 103 G HA2 0.433 4.393 3.960 -0.000 0.000 0.226 103 G HA3 0.433 4.393 3.960 -0.000 0.000 0.226 103 G C 1.387 176.255 174.900 -0.054 0.000 1.542 103 G CA 1.063 46.043 45.100 -0.200 0.000 0.868 103 G HN 0.526 nan 8.290 nan 0.000 0.588 104 F N 2.133 121.942 119.950 -0.235 0.000 2.250 104 F HA 0.032 4.559 4.527 -0.000 0.000 0.301 104 F C 2.671 178.350 175.800 -0.202 0.000 1.077 104 F CA 1.405 59.260 58.000 -0.242 0.000 1.348 104 F CB -0.712 38.031 39.000 -0.428 0.000 1.040 104 F HN 0.285 nan 8.300 nan 0.000 0.509 105 T N -4.201 110.326 114.554 -0.046 0.000 3.252 105 T HA 0.234 4.584 4.350 -0.000 0.000 0.286 105 T C 0.485 175.179 174.700 -0.011 0.000 1.013 105 T CA -0.187 61.892 62.100 -0.034 0.000 0.914 105 T CB -0.375 68.445 68.868 -0.080 0.000 1.131 105 T HN 0.003 nan 8.240 nan 0.000 0.529 106 S N 1.293 117.004 115.700 0.018 0.000 2.558 106 S HA 0.101 4.571 4.470 -0.000 0.000 0.288 106 S C 1.377 175.996 174.600 0.032 0.000 1.318 106 S CA -0.388 57.833 58.200 0.035 0.000 1.056 106 S CB 0.175 63.422 63.200 0.079 0.000 0.853 106 S HN 0.440 nan 8.310 nan 0.000 0.505 107 N N 2.403 121.118 118.700 0.025 0.000 2.223 107 N HA -0.077 4.663 4.740 -0.000 0.000 0.185 107 N C 0.236 175.762 175.510 0.026 0.000 1.016 107 N CA 0.770 53.834 53.050 0.023 0.000 0.863 107 N CB -0.356 38.143 38.487 0.020 0.000 0.983 107 N HN 0.688 nan 8.380 nan 0.000 0.429 108 D N 0.686 121.103 120.400 0.029 0.000 2.339 108 D HA -0.003 4.637 4.640 -0.000 0.000 0.256 108 D C 1.121 177.446 176.300 0.042 0.000 1.214 108 D CA -0.061 53.955 54.000 0.028 0.000 0.877 108 D CB 0.831 41.642 40.800 0.019 0.000 1.111 108 D HN 0.083 nan 8.370 nan 0.000 0.478 109 R N 2.438 122.960 120.500 0.036 0.000 2.127 109 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 109 R C 2.080 178.415 176.300 0.058 0.000 1.134 109 R CA 1.842 57.968 56.100 0.044 0.000 0.975 109 R CB 0.015 30.334 30.300 0.031 0.000 0.865 109 R HN 0.474 nan 8.270 nan 0.000 0.447 110 S N -0.670 115.058 115.700 0.046 0.000 2.402 110 S HA -0.065 4.405 4.470 -0.000 0.000 0.229 110 S C 1.935 176.593 174.600 0.097 0.000 1.021 110 S CA 1.223 59.454 58.200 0.052 0.000 0.974 110 S CB -0.169 63.038 63.200 0.013 0.000 0.800 110 S HN 0.166 nan 8.310 nan 0.000 0.484 111 V N 2.628 122.600 119.914 0.097 0.000 2.379 111 V HA -0.093 4.027 4.120 -0.000 0.000 0.245 111 V C 2.904 179.152 176.094 0.256 0.000 1.044 111 V CA 1.882 64.286 62.300 0.173 0.000 1.036 111 V CB -0.811 31.087 31.823 0.125 0.000 0.664 111 V HN 0.500 nan 8.190 nan 0.000 0.453 112 R N 0.300 120.909 120.500 0.181 0.000 2.091 112 R HA -0.149 4.191 4.340 -0.000 0.000 0.238 112 R C 2.490 178.903 176.300 0.188 0.000 1.136 112 R CA 1.520 57.731 56.100 0.185 0.000 0.959 112 R CB -0.447 29.927 30.300 0.124 0.000 0.856 112 R HN 0.493 nan 8.270 nan 0.000 0.437 113 R N -0.227 120.366 120.500 0.154 0.000 2.075 113 R HA -0.164 4.176 4.340 -0.000 0.000 0.232 113 R C 2.234 178.639 176.300 0.173 0.000 1.126 113 R CA 1.544 57.722 56.100 0.131 0.000 0.963 113 R CB -0.548 29.811 30.300 0.098 0.000 0.858 113 R HN 0.244 nan 8.270 nan 0.000 0.435 114 Y N 1.576 121.931 120.300 0.092 0.000 2.145 114 Y HA -0.200 4.350 4.550 -0.000 0.000 0.286 114 Y C 2.302 178.310 175.900 0.181 0.000 1.145 114 Y CA 1.169 59.331 58.100 0.103 0.000 1.148 114 Y CB -0.522 37.973 38.460 0.058 0.000 0.981 114 Y HN 0.054 nan 8.280 nan 0.000 0.507 115 A N 0.562 123.465 122.820 0.138 0.000 1.908 115 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 115 A C 2.352 179.976 177.584 0.066 0.000 1.181 115 A CA 2.048 54.105 52.037 0.034 0.000 0.627 115 A CB -1.160 17.877 19.000 0.062 0.000 0.818 115 A HN 0.581 nan 8.150 nan 0.000 0.445 116 I N -1.133 119.552 120.570 0.190 0.000 2.179 116 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 116 I C 2.725 178.861 176.117 0.031 0.000 1.088 116 I CA 1.101 62.504 61.300 0.173 0.000 1.357 116 I CB -0.421 37.621 38.000 0.070 0.000 1.051 116 I HN 0.227 nan 8.210 nan 0.000 0.409 117 R N 1.052 121.537 120.500 -0.026 0.000 2.091 117 R HA -0.194 4.146 4.340 -0.000 0.000 0.238 117 R C 2.173 178.415 176.300 -0.098 0.000 1.136 117 R CA 1.339 57.401 56.100 -0.064 0.000 0.959 117 R CB -0.746 29.536 30.300 -0.030 0.000 0.856 117 R HN 0.392 nan 8.270 nan 0.000 0.437 118 K N 0.549 120.834 120.400 -0.192 0.000 2.097 118 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 118 K C 1.956 178.517 176.600 -0.065 0.000 1.049 118 K CA 1.152 57.332 56.287 -0.179 0.000 0.933 118 K CB 0.153 32.471 32.500 -0.303 0.000 0.717 118 K HN -0.039 nan 8.250 nan 0.000 0.442 119 V N 1.520 121.423 119.914 -0.020 0.000 2.379 119 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 119 V C 2.243 178.380 176.094 0.072 0.000 1.044 119 V CA 1.289 63.624 62.300 0.058 0.000 1.036 119 V CB -0.339 31.593 31.823 0.181 0.000 0.664 119 V HN 0.294 nan 8.190 nan 0.000 0.453 120 L N -0.157 121.077 121.223 0.017 0.000 2.013 120 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 120 L C 2.759 179.664 176.870 0.058 0.000 1.073 120 L CA 2.077 56.890 54.840 -0.045 0.000 0.753 120 L CB -0.636 41.258 42.059 -0.276 0.000 0.890 120 L HN 0.260 nan 8.230 nan 0.000 0.432 121 R N -0.162 120.356 120.500 0.030 0.000 2.091 121 R HA -0.254 4.086 4.340 -0.000 0.000 0.238 121 R C 2.357 178.703 176.300 0.076 0.000 1.136 121 R CA 1.851 57.987 56.100 0.059 0.000 0.959 121 R CB -0.092 30.224 30.300 0.025 0.000 0.856 121 R HN 0.246 nan 8.270 nan 0.000 0.437 122 Q N 0.243 120.079 119.800 0.060 0.000 2.123 122 Q HA -0.057 4.283 4.340 -0.000 0.000 0.199 122 Q C 1.955 177.976 176.000 0.035 0.000 0.966 122 Q CA 1.694 57.522 55.803 0.042 0.000 0.845 122 Q CB -0.038 28.709 28.738 0.014 0.000 0.907 122 Q HN 0.366 nan 8.270 nan 0.000 0.439 123 M N 0.099 119.759 119.600 0.099 0.000 2.117 123 M HA -0.183 4.297 4.480 -0.000 0.000 0.262 123 M C 1.259 177.547 176.300 -0.020 0.000 1.065 123 M CA 1.585 56.955 55.300 0.117 0.000 1.114 123 M CB -0.247 32.575 32.600 0.371 0.000 1.361 123 M HN 0.162 nan 8.290 nan 0.000 0.408 124 D N 0.564 121.032 120.400 0.114 0.000 2.084 124 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 124 D C 1.873 178.138 176.300 -0.059 0.000 0.990 124 D CA 1.191 55.223 54.000 0.052 0.000 0.826 124 D CB -0.468 40.453 40.800 0.201 0.000 0.971 124 D HN 0.212 nan 8.370 nan 0.000 0.453 125 L N 1.031 122.262 121.223 0.012 0.000 2.083 125 L HA 0.008 4.348 4.340 -0.000 0.000 0.209 125 L C 2.134 179.011 176.870 0.012 0.000 1.083 125 L CA 1.970 56.836 54.840 0.044 0.000 0.752 125 L CB -0.955 41.171 42.059 0.113 0.000 0.899 125 L HN 0.042 nan 8.230 nan 0.000 0.433 126 G N -0.984 107.778 108.800 -0.063 0.000 2.433 126 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 126 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 126 G C 1.618 176.418 174.900 -0.168 0.000 1.186 126 G CA 0.868 45.903 45.100 -0.108 0.000 0.779 126 G HN 0.627 nan 8.290 nan 0.000 0.543 127 A N 0.651 123.261 122.820 -0.351 0.000 1.908 127 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 127 A C 2.167 179.618 177.584 -0.223 0.000 1.181 127 A CA 2.106 53.865 52.037 -0.463 0.000 0.627 127 A CB -0.520 17.748 19.000 -1.220 0.000 0.818 127 A HN 0.494 nan 8.150 nan 0.000 0.445 128 E N -0.364 119.744 120.200 -0.153 0.000 2.153 128 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 128 E C 1.549 178.148 176.600 -0.002 0.000 0.988 128 E CA 0.852 57.226 56.400 -0.043 0.000 0.811 128 E CB -0.133 29.569 29.700 0.003 0.000 0.746 128 E HN 0.641 nan 8.360 nan 0.000 0.466 129 L N -0.774 120.460 121.223 0.019 0.000 2.591 129 L HA 0.182 4.522 4.340 -0.000 0.000 0.228 129 L C 1.324 178.205 176.870 0.019 0.000 1.133 129 L CA 0.462 55.342 54.840 0.066 0.000 0.880 129 L CB 0.323 42.494 42.059 0.187 0.000 1.033 129 L HN 0.406 nan 8.230 nan 0.000 0.450 130 G N 0.284 109.068 108.800 -0.027 0.000 2.141 130 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.242 130 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.242 130 G C 0.419 175.286 174.900 -0.055 0.000 0.982 130 G CA 0.022 45.097 45.100 -0.042 0.000 0.662 130 G HN 0.474 nan 8.290 nan 0.000 0.527 131 A N -0.486 122.295 122.820 -0.066 0.000 2.483 131 A HA 0.655 4.975 4.320 -0.000 0.000 0.238 131 A C 1.187 178.704 177.584 -0.112 0.000 1.070 131 A CA 1.264 53.250 52.037 -0.084 0.000 0.770 131 A CB 0.335 19.272 19.000 -0.105 0.000 1.008 131 A HN 0.451 nan 8.150 nan 0.000 0.497 132 K N -0.115 120.219 120.400 -0.108 0.000 2.348 132 K HA 0.121 4.441 4.320 -0.000 0.000 0.194 132 K C -0.262 176.229 176.600 -0.181 0.000 1.052 132 K CA 0.852 57.062 56.287 -0.130 0.000 1.004 132 K CB 0.591 33.030 32.500 -0.101 0.000 0.873 132 K HN 0.688 nan 8.250 nan 0.000 0.523 133 T N 1.008 115.458 114.554 -0.173 0.000 2.861 133 T HA 0.385 4.735 4.350 -0.000 0.000 0.287 133 T C -1.492 173.072 174.700 -0.227 0.000 1.003 133 T CA -0.704 61.275 62.100 -0.202 0.000 0.977 133 T CB 2.014 70.809 68.868 -0.121 0.000 0.996 133 T HN -0.115 nan 8.240 nan 0.000 0.448 134 L N 4.143 125.216 121.223 -0.251 0.000 2.276 134 L HA 0.628 4.968 4.340 -0.000 0.000 0.286 134 L C -0.772 176.097 176.870 -0.003 0.000 1.024 134 L CA -0.433 54.326 54.840 -0.135 0.000 0.826 134 L CB 0.784 42.788 42.059 -0.091 0.000 1.211 134 L HN 0.462 nan 8.230 nan 0.000 0.422 135 V N 6.584 126.473 119.914 -0.042 0.000 2.509 135 V HA 0.388 4.508 4.120 -0.000 0.000 0.284 135 V C -0.087 176.086 176.094 0.132 0.000 1.047 135 V CA -0.395 61.920 62.300 0.024 0.000 0.952 135 V CB 1.572 33.340 31.823 -0.092 0.000 0.988 135 V HN 0.569 nan 8.190 nan 0.000 0.469 136 L N 4.940 126.304 121.223 0.235 0.000 2.342 136 L HA 0.430 4.770 4.340 -0.000 0.000 0.276 136 L C -1.112 175.944 176.870 0.311 0.000 0.997 136 L CA -0.063 54.946 54.840 0.280 0.000 0.838 136 L CB 1.436 43.738 42.059 0.404 0.000 1.224 136 L HN 0.731 nan 8.230 nan 0.000 0.416 137 W N 3.873 125.216 121.300 0.071 0.000 2.296 137 W HA 0.593 5.253 4.660 -0.000 0.000 0.316 137 W C 0.574 177.083 176.519 -0.016 0.000 1.022 137 W CA -1.401 55.966 57.345 0.036 0.000 1.324 137 W CB 1.645 31.100 29.460 -0.008 0.000 1.227 137 W HN 0.509 nan 8.180 nan 0.000 0.409 138 G N 3.781 112.333 108.800 -0.415 0.000 3.541 138 G HA2 0.256 4.216 3.960 -0.000 0.000 0.253 138 G HA3 0.256 4.216 3.960 -0.000 0.000 0.253 138 G C 1.044 175.408 174.900 -0.892 0.000 1.017 138 G CA 0.070 44.844 45.100 -0.542 0.000 1.832 138 G HN 0.837 nan 8.290 nan 0.000 0.649 139 G N 1.152 108.931 108.800 -1.702 0.000 2.475 139 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.220 139 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.220 139 G C 1.673 176.134 174.900 -0.731 0.000 1.125 139 G CA 0.196 44.246 45.100 -1.750 0.000 0.755 139 G HN 0.450 nan 8.290 nan 0.000 0.565 140 R N 0.310 120.499 120.500 -0.519 0.000 2.397 140 R HA 0.127 4.467 4.340 -0.000 0.000 0.241 140 R C -0.339 175.824 176.300 -0.228 0.000 0.914 140 R CA -0.053 55.885 56.100 -0.270 0.000 1.071 140 R CB 0.460 30.672 30.300 -0.147 0.000 1.116 140 R HN 0.266 nan 8.270 nan 0.000 0.524 141 E N 1.522 121.551 120.200 -0.285 0.000 2.070 141 E HA 0.399 4.749 4.350 -0.000 0.000 0.282 141 E C 0.686 177.197 176.600 -0.149 0.000 1.104 141 E CA -0.015 56.256 56.400 -0.215 0.000 0.876 141 E CB 0.954 30.504 29.700 -0.251 0.000 1.055 141 E HN 0.376 nan 8.360 nan 0.000 0.401 142 G N 0.880 109.615 108.800 -0.108 0.000 2.441 142 G HA2 0.537 4.497 3.960 -0.000 0.000 0.222 142 G HA3 0.537 4.497 3.960 -0.000 0.000 0.222 142 G C -1.482 173.372 174.900 -0.076 0.000 1.254 142 G CA 0.002 45.048 45.100 -0.090 0.000 0.959 142 G HN 0.707 nan 8.290 nan 0.000 0.474 143 A N -1.844 120.922 122.820 -0.090 0.000 2.566 143 A HA 0.780 5.100 4.320 -0.000 0.000 0.290 143 A C -0.240 177.237 177.584 -0.180 0.000 1.071 143 A CA 0.482 52.461 52.037 -0.097 0.000 0.658 143 A CB 1.074 20.042 19.000 -0.053 0.000 1.285 143 A HN 0.625 nan 8.150 nan 0.000 0.427 144 E N -0.893 119.117 120.200 -0.317 0.000 2.413 144 E HA 0.271 4.621 4.350 -0.000 0.000 0.203 144 E C -1.130 174.936 176.600 -0.889 0.000 0.957 144 E CA 1.038 57.045 56.400 -0.656 0.000 0.950 144 E CB 0.340 29.459 29.700 -0.969 0.000 0.957 144 E HN 0.514 nan 8.360 nan 0.000 0.497 145 Y N 0.101 120.396 120.300 -0.007 0.000 2.406 145 Y HA 0.276 4.826 4.550 -0.000 0.000 0.340 145 Y C 0.583 176.480 175.900 -0.004 0.000 0.975 145 Y CA -1.357 56.740 58.100 -0.004 0.000 1.056 145 Y CB 1.580 40.037 38.460 -0.004 0.000 1.210 145 Y HN -0.222 nan 8.280 nan 0.000 0.448 146 D N 0.571 121.041 120.400 0.118 0.000 2.123 146 D HA -0.176 4.464 4.640 -0.000 0.000 0.196 146 D C 1.887 178.227 176.300 0.067 0.000 0.992 146 D CA 2.191 56.231 54.000 0.066 0.000 0.833 146 D CB -0.163 40.668 40.800 0.052 0.000 0.954 146 D HN 0.563 nan 8.370 nan 0.000 0.455 147 S N -0.160 115.588 115.700 0.081 0.000 2.561 147 S HA 0.145 4.615 4.470 -0.000 0.000 0.225 147 S C 1.783 176.417 174.600 0.057 0.000 0.977 147 S CA 0.564 58.797 58.200 0.055 0.000 0.926 147 S CB 0.137 63.360 63.200 0.039 0.000 0.769 147 S HN 0.218 nan 8.310 nan 0.000 0.533 148 A N 0.294 123.165 122.820 0.085 0.000 2.218 148 A HA 0.447 4.767 4.320 -0.000 0.000 0.209 148 A C 0.772 178.385 177.584 0.048 0.000 1.168 148 A CA 0.163 52.245 52.037 0.075 0.000 0.804 148 A CB -0.058 19.020 19.000 0.129 0.000 0.834 148 A HN 0.384 nan 8.150 nan 0.000 0.482 149 K N 0.844 121.267 120.400 0.038 0.000 2.565 149 K HA 0.223 4.543 4.320 -0.000 0.000 0.249 149 K C -1.856 174.756 176.600 0.021 0.000 0.958 149 K CA -0.499 55.802 56.287 0.023 0.000 0.806 149 K CB 1.139 33.646 32.500 0.011 0.000 1.194 149 K HN 0.045 nan 8.250 nan 0.000 0.434 150 D N 5.043 125.455 120.400 0.022 0.000 2.352 150 D HA 0.057 4.697 4.640 -0.000 0.000 0.245 150 D C 0.707 177.022 176.300 0.024 0.000 1.224 150 D CA -0.035 53.979 54.000 0.023 0.000 0.879 150 D CB 1.138 41.951 40.800 0.022 0.000 1.057 150 D HN 0.370 nan 8.370 nan 0.000 0.491 151 V N 3.731 123.659 119.914 0.024 0.000 2.343 151 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 151 V C 2.548 178.665 176.094 0.039 0.000 1.051 151 V CA 1.765 64.081 62.300 0.026 0.000 1.036 151 V CB -0.536 31.300 31.823 0.022 0.000 0.654 151 V HN 0.572 nan 8.190 nan 0.000 0.451 152 S N -0.308 115.415 115.700 0.038 0.000 2.356 152 S HA -0.201 4.269 4.470 -0.000 0.000 0.223 152 S C 2.162 176.792 174.600 0.049 0.000 1.032 152 S CA 1.674 59.900 58.200 0.044 0.000 1.005 152 S CB -0.367 62.854 63.200 0.034 0.000 0.867 152 S HN 0.627 nan 8.310 nan 0.000 0.449 153 A N 1.152 123.996 122.820 0.040 0.000 1.933 153 A HA 0.169 4.488 4.320 -0.000 0.000 0.218 153 A C 2.402 180.018 177.584 0.053 0.000 1.175 153 A CA 1.863 53.925 52.037 0.040 0.000 0.628 153 A CB -1.239 17.779 19.000 0.030 0.000 0.814 153 A HN 0.713 nan 8.150 nan 0.000 0.444 154 A N -0.303 122.549 122.820 0.054 0.000 1.930 154 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 154 A C 2.130 179.786 177.584 0.121 0.000 1.175 154 A CA 1.409 53.485 52.037 0.064 0.000 0.627 154 A CB -0.534 18.490 19.000 0.039 0.000 0.815 154 A HN 0.473 nan 8.150 nan 0.000 0.443 155 L N -0.668 120.629 121.223 0.122 0.000 2.141 155 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 155 L C 1.971 178.981 176.870 0.234 0.000 1.094 155 L CA 1.155 56.112 54.840 0.195 0.000 0.763 155 L CB -0.580 41.578 42.059 0.166 0.000 0.908 155 L HN 0.274 nan 8.230 nan 0.000 0.437 156 D N -0.090 120.390 120.400 0.134 0.000 2.117 156 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 156 D C 2.371 178.722 176.300 0.085 0.000 0.987 156 D CA 0.922 54.974 54.000 0.086 0.000 0.829 156 D CB -0.043 40.786 40.800 0.048 0.000 0.961 156 D HN 0.109 nan 8.370 nan 0.000 0.460 157 R N -0.230 120.325 120.500 0.091 0.000 2.115 157 R HA -0.099 4.241 4.340 -0.000 0.000 0.226 157 R C 2.160 178.514 176.300 0.089 0.000 1.100 157 R CA 0.432 56.571 56.100 0.064 0.000 0.980 157 R CB -0.808 29.522 30.300 0.050 0.000 0.875 157 R HN 0.325 nan 8.270 nan 0.000 0.445 158 Y N 1.932 122.253 120.300 0.034 0.000 2.184 158 Y HA -0.120 4.430 4.550 -0.000 0.000 0.290 158 Y C 2.598 178.544 175.900 0.076 0.000 1.129 158 Y CA 1.321 59.452 58.100 0.052 0.000 1.144 158 Y CB -0.390 38.071 38.460 0.001 0.000 0.995 158 Y HN -0.045 nan 8.280 nan 0.000 0.513 159 R N 0.553 121.261 120.500 0.348 0.000 2.073 159 R HA -0.213 4.127 4.340 -0.000 0.000 0.234 159 R C 2.332 178.591 176.300 -0.069 0.000 1.134 159 R CA 1.990 58.116 56.100 0.044 0.000 0.952 159 R CB -0.511 29.747 30.300 -0.070 0.000 0.850 159 R HN 0.487 nan 8.270 nan 0.000 0.433 160 E N -0.202 119.976 120.200 -0.036 0.000 2.085 160 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 160 E C 1.721 178.240 176.600 -0.134 0.000 0.994 160 E CA 1.404 57.759 56.400 -0.074 0.000 0.801 160 E CB -0.150 29.523 29.700 -0.045 0.000 0.743 160 E HN 0.516 nan 8.360 nan 0.000 0.453 161 A N 1.051 123.741 122.820 -0.215 0.000 1.897 161 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 161 A C 2.231 179.592 177.584 -0.372 0.000 1.181 161 A CA 0.897 52.678 52.037 -0.427 0.000 0.620 161 A CB -0.495 17.923 19.000 -0.971 0.000 0.821 161 A HN 0.308 nan 8.150 nan 0.000 0.443 162 L N -0.365 120.697 121.223 -0.269 0.000 2.093 162 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 162 L C 2.250 179.033 176.870 -0.144 0.000 1.085 162 L CA 1.125 55.855 54.840 -0.185 0.000 0.755 162 L CB -0.791 41.145 42.059 -0.204 0.000 0.904 162 L HN 0.353 nan 8.230 nan 0.000 0.435 163 N N 0.592 119.194 118.700 -0.163 0.000 2.104 163 N HA -0.220 4.520 4.740 -0.000 0.000 0.190 163 N C 1.882 177.368 175.510 -0.039 0.000 1.024 163 N CA 1.229 54.223 53.050 -0.095 0.000 0.853 163 N CB -0.394 38.029 38.487 -0.107 0.000 1.008 163 N HN 0.274 nan 8.380 nan 0.000 0.424 164 L N 0.774 121.960 121.223 -0.062 0.000 2.017 164 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 164 L C 1.946 178.832 176.870 0.027 0.000 1.073 164 L CA 1.056 55.882 54.840 -0.025 0.000 0.745 164 L CB -0.221 41.804 42.059 -0.058 0.000 0.894 164 L HN 0.127 nan 8.230 nan 0.000 0.432 165 L N -0.392 120.826 121.223 -0.009 0.000 2.083 165 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 165 L C 2.831 179.779 176.870 0.129 0.000 1.083 165 L CA 1.109 55.999 54.840 0.083 0.000 0.752 165 L CB -1.035 41.045 42.059 0.036 0.000 0.899 165 L HN 0.351 nan 8.230 nan 0.000 0.433 166 A N -0.255 122.539 122.820 -0.043 0.000 1.898 166 A HA -0.261 4.059 4.320 -0.000 0.000 0.216 166 A C 2.241 179.909 177.584 0.140 0.000 1.181 166 A CA 1.708 53.770 52.037 0.043 0.000 0.620 166 A CB -0.509 18.531 19.000 0.068 0.000 0.819 166 A HN 0.375 nan 8.150 nan 0.000 0.442 167 Q N -1.084 118.779 119.800 0.105 0.000 2.045 167 Q HA -0.240 4.100 4.340 -0.000 0.000 0.206 167 Q C 1.877 177.940 176.000 0.106 0.000 0.991 167 Q CA 2.565 58.421 55.803 0.087 0.000 0.851 167 Q CB -0.730 28.049 28.738 0.069 0.000 0.911 167 Q HN 0.714 nan 8.270 nan 0.000 0.418 168 Y N -0.002 120.307 120.300 0.016 0.000 2.145 168 Y HA -0.182 4.368 4.550 -0.000 0.000 0.286 168 Y C 2.613 178.468 175.900 -0.075 0.000 1.145 168 Y CA 2.032 60.123 58.100 -0.015 0.000 1.148 168 Y CB -0.866 37.614 38.460 0.032 0.000 0.981 168 Y HN 0.249 nan 8.280 nan 0.000 0.507 169 S N -0.249 115.498 115.700 0.078 0.000 2.359 169 S HA -0.200 4.270 4.470 -0.000 0.000 0.224 169 S C 1.985 176.493 174.600 -0.153 0.000 1.035 169 S CA 1.642 59.832 58.200 -0.017 0.000 1.018 169 S CB -0.405 62.996 63.200 0.335 0.000 0.876 169 S HN 0.585 nan 8.310 nan 0.000 0.448 170 E N 0.960 121.138 120.200 -0.036 0.000 2.072 170 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 170 E C 1.799 178.324 176.600 -0.124 0.000 0.985 170 E CA 1.265 57.635 56.400 -0.049 0.000 0.801 170 E CB -0.530 29.174 29.700 0.007 0.000 0.750 170 E HN 0.594 nan 8.360 nan 0.000 0.452 171 D N -0.024 120.280 120.400 -0.159 0.000 2.144 171 D HA -0.080 4.560 4.640 -0.000 0.000 0.200 171 D C 1.964 178.088 176.300 -0.294 0.000 0.978 171 D CA 0.578 54.472 54.000 -0.176 0.000 0.833 171 D CB -0.218 40.505 40.800 -0.127 0.000 0.961 171 D HN -0.087 nan 8.370 nan 0.000 0.470 172 R N -0.574 119.602 120.500 -0.541 0.000 2.299 172 R HA 0.248 4.588 4.340 -0.000 0.000 0.197 172 R C 1.426 177.434 176.300 -0.485 0.000 0.971 172 R CA 0.513 56.195 56.100 -0.696 0.000 1.030 172 R CB -0.653 28.831 30.300 -1.361 0.000 0.932 172 R HN 0.438 nan 8.270 nan 0.000 0.477 173 G N 0.001 108.604 108.800 -0.330 0.000 2.246 173 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.273 173 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.273 173 G C 0.407 175.308 174.900 0.001 0.000 1.055 173 G CA 0.428 45.450 45.100 -0.130 0.000 0.851 173 G HN 0.484 nan 8.290 nan 0.000 0.500 174 Y N -0.229 120.017 120.300 -0.090 0.000 2.373 174 Y HA 0.239 4.789 4.550 -0.000 0.000 0.293 174 Y C 2.562 178.410 175.900 -0.086 0.000 1.129 174 Y CA 0.785 58.836 58.100 -0.082 0.000 1.226 174 Y CB -0.450 37.963 38.460 -0.078 0.000 1.000 174 Y HN 1.239 nan 8.280 nan 0.000 0.549 175 G N 0.679 109.526 108.800 0.078 0.000 2.198 175 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 175 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 175 G C 0.053 174.905 174.900 -0.080 0.000 1.025 175 G CA 0.228 45.322 45.100 -0.010 0.000 0.769 175 G HN 0.276 nan 8.290 nan 0.000 0.507 176 L N -0.827 120.325 121.223 -0.118 0.000 2.418 176 L HA 0.576 4.916 4.340 -0.000 0.000 0.265 176 L C 1.261 177.838 176.870 -0.490 0.000 1.143 176 L CA -0.579 54.058 54.840 -0.337 0.000 0.809 176 L CB 0.789 42.577 42.059 -0.452 0.000 1.124 176 L HN 0.176 nan 8.230 nan 0.000 0.456 177 R N 0.937 121.121 120.500 -0.527 0.000 2.732 177 R HA 0.594 4.934 4.340 -0.000 0.000 0.278 177 R C -1.514 174.476 176.300 -0.516 0.000 0.976 177 R CA -0.630 55.244 56.100 -0.377 0.000 0.963 177 R CB 1.668 31.796 30.300 -0.286 0.000 1.150 177 R HN 0.249 nan 8.270 nan 0.000 0.478 178 F N 0.568 120.501 119.950 -0.029 0.000 2.482 178 F HA 0.581 5.108 4.527 -0.000 0.000 0.331 178 F C 0.050 175.981 175.800 0.218 0.000 1.115 178 F CA -0.925 57.088 58.000 0.022 0.000 0.955 178 F CB 2.134 41.056 39.000 -0.130 0.000 1.136 178 F HN 0.438 nan 8.300 nan 0.000 0.452 179 A N 4.256 127.293 122.820 0.362 0.000 2.311 179 A HA 0.732 5.052 4.320 -0.000 0.000 0.306 179 A C -0.933 176.815 177.584 0.273 0.000 1.189 179 A CA -0.590 51.616 52.037 0.283 0.000 0.791 179 A CB 0.316 19.469 19.000 0.256 0.000 1.172 179 A HN 0.544 nan 8.150 nan 0.000 0.481 180 I N 1.823 122.549 120.570 0.260 0.000 2.441 180 I HA 0.206 4.376 4.170 -0.000 0.000 0.287 180 I C 0.675 176.924 176.117 0.221 0.000 1.049 180 I CA -0.070 61.378 61.300 0.246 0.000 1.381 180 I CB 0.986 39.091 38.000 0.176 0.000 1.409 180 I HN 0.814 nan 8.210 nan 0.000 0.523 181 E N 8.608 128.971 120.200 0.273 0.000 2.092 181 E HA 0.426 4.776 4.350 -0.000 0.000 0.271 181 E C -2.484 174.331 176.600 0.359 0.000 0.919 181 E CA -1.765 54.821 56.400 0.309 0.000 0.760 181 E CB 1.213 31.116 29.700 0.338 0.000 1.106 181 E HN 0.282 nan 8.360 nan 0.000 0.408 182 P HA 0.259 nan 4.420 nan 0.000 0.277 182 P C -1.363 176.112 177.300 0.291 0.000 1.240 182 P CA -0.486 62.754 63.100 0.232 0.000 0.798 182 P CB 0.905 32.711 31.700 0.176 0.000 0.979 183 K N 2.217 122.712 120.400 0.158 0.000 2.570 183 K HA 0.255 4.575 4.320 -0.000 0.000 0.256 183 K C -2.366 174.217 176.600 -0.028 0.000 0.939 183 K CA -1.601 54.677 56.287 -0.016 0.000 0.833 183 K CB 2.257 34.671 32.500 -0.143 0.000 1.318 183 K HN 0.119 nan 8.250 nan 0.000 0.433 184 P HA -0.094 nan 4.420 nan 0.000 0.221 184 P C -0.648 176.616 177.300 -0.060 0.000 1.155 184 P CA 0.947 64.014 63.100 -0.053 0.000 0.812 184 P CB 0.146 31.829 31.700 -0.028 0.000 0.801 185 N N -1.411 117.256 118.700 -0.054 0.000 3.227 185 N HA 0.074 4.814 4.740 -0.000 0.000 0.241 185 N C -1.383 174.113 175.510 -0.023 0.000 1.480 185 N CA -0.547 52.477 53.050 -0.043 0.000 0.886 185 N CB 1.230 39.699 38.487 -0.030 0.000 1.406 185 N HN -0.111 nan 8.380 nan 0.000 0.514 186 E N 0.024 120.221 120.200 -0.005 0.000 7.199 186 E HA -0.095 4.255 4.350 -0.000 0.000 0.263 186 E C -2.103 174.540 176.600 0.071 0.000 1.009 186 E CA -0.071 56.348 56.400 0.032 0.000 1.473 186 E CB 0.162 29.897 29.700 0.058 0.000 0.927 186 E HN 0.582 nan 8.360 nan 0.000 0.276 187 P HA -0.034 nan 4.420 nan 0.000 0.231 187 P C 0.084 177.364 177.300 -0.033 0.000 1.168 187 P CA 0.506 63.613 63.100 0.012 0.000 0.779 187 P CB 0.303 32.017 31.700 0.023 0.000 0.844 188 R N 0.019 120.477 120.500 -0.069 0.000 2.531 188 R HA 0.305 4.645 4.340 -0.000 0.000 0.273 188 R C 1.953 178.201 176.300 -0.086 0.000 1.070 188 R CA 0.179 56.225 56.100 -0.090 0.000 1.112 188 R CB -0.850 29.383 30.300 -0.113 0.000 1.049 188 R HN -0.000 nan 8.270 nan 0.000 0.508 189 G N 0.947 109.678 108.800 -0.115 0.000 2.476 189 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 189 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 189 G C -0.028 174.818 174.900 -0.089 0.000 1.164 189 G CA 0.922 45.954 45.100 -0.113 0.000 0.768 189 G HN 0.521 nan 8.290 nan 0.000 0.560 190 D N -0.616 119.725 120.400 -0.098 0.000 2.863 190 D HA 0.428 5.068 4.640 -0.000 0.000 0.245 190 D C -0.696 175.548 176.300 -0.094 0.000 1.211 190 D CA -0.388 53.561 54.000 -0.086 0.000 0.888 190 D CB 2.343 43.096 40.800 -0.078 0.000 1.483 190 D HN 0.029 nan 8.370 nan 0.000 0.533 191 I N 1.860 122.372 120.570 -0.096 0.000 2.488 191 I HA 0.262 4.432 4.170 -0.000 0.000 0.299 191 I C 0.506 176.560 176.117 -0.105 0.000 0.984 191 I CA -0.791 60.444 61.300 -0.108 0.000 1.250 191 I CB 1.484 39.419 38.000 -0.108 0.000 1.389 191 I HN 0.128 nan 8.210 nan 0.000 0.488 192 L N 6.229 127.397 121.223 -0.091 0.000 2.439 192 L HA 0.215 4.555 4.340 -0.000 0.000 0.269 192 L C 0.178 176.985 176.870 -0.105 0.000 1.179 192 L CA -0.510 54.280 54.840 -0.084 0.000 0.828 192 L CB 0.271 42.311 42.059 -0.031 0.000 1.106 192 L HN 0.550 nan 8.230 nan 0.000 0.467 193 L N 2.306 123.443 121.223 -0.144 0.000 3.573 193 L HA -0.156 4.183 4.340 -0.000 0.000 0.578 193 L C -1.662 175.142 176.870 -0.109 0.000 1.299 193 L CA -0.502 54.267 54.840 -0.118 0.000 0.914 193 L CB -1.242 40.710 42.059 -0.180 0.000 1.563 193 L HN 0.587 nan 8.230 nan 0.000 0.860 194 P HA -0.079 nan 4.420 nan 0.000 0.223 194 P C 0.791 178.051 177.300 -0.067 0.000 1.151 194 P CA 1.805 64.785 63.100 -0.201 0.000 0.787 194 P CB 0.216 31.731 31.700 -0.309 0.000 0.788 195 T N -6.012 108.559 114.554 0.028 0.000 2.865 195 T HA 0.677 5.027 4.350 -0.000 0.000 0.294 195 T C 1.202 176.020 174.700 0.196 0.000 1.119 195 T CA -0.173 62.032 62.100 0.176 0.000 1.007 195 T CB 1.450 70.472 68.868 0.257 0.000 1.225 195 T HN -0.109 nan 8.240 nan 0.000 0.515 196 A N 0.791 123.712 122.820 0.167 0.000 1.948 196 A HA 0.118 4.438 4.320 -0.000 0.000 0.220 196 A C 2.297 179.938 177.584 0.095 0.000 1.177 196 A CA 2.465 54.576 52.037 0.125 0.000 0.636 196 A CB -1.750 17.310 19.000 0.099 0.000 0.815 196 A HN 1.234 nan 8.150 nan 0.000 0.449 197 G N -0.946 107.916 108.800 0.103 0.000 2.453 197 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.215 197 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.215 197 G C 1.321 176.217 174.900 -0.006 0.000 1.201 197 G CA 1.286 46.399 45.100 0.021 0.000 0.784 197 G HN 0.687 nan 8.290 nan 0.000 0.545 198 H N 0.915 119.992 119.070 0.012 0.000 2.387 198 H HA 0.086 4.642 4.556 -0.000 0.000 0.299 198 H C 2.800 178.134 175.328 0.011 0.000 1.099 198 H CA 1.462 57.515 56.048 0.008 0.000 1.315 198 H CB -0.273 29.487 29.762 -0.002 0.000 1.380 198 H HN 0.420 nan 8.280 nan 0.000 0.513 199 A N 0.551 123.452 122.820 0.135 0.000 1.898 199 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 199 A C 2.366 179.993 177.584 0.073 0.000 1.181 199 A CA 1.339 53.428 52.037 0.086 0.000 0.620 199 A CB -0.611 18.434 19.000 0.075 0.000 0.819 199 A HN 0.342 nan 8.150 nan 0.000 0.442 200 I N -0.156 120.413 120.570 -0.002 0.000 2.179 200 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 200 I C 2.987 179.036 176.117 -0.114 0.000 1.088 200 I CA 1.038 62.275 61.300 -0.106 0.000 1.357 200 I CB -0.357 37.495 38.000 -0.246 0.000 1.051 200 I HN 0.345 nan 8.210 nan 0.000 0.409 201 A N 0.805 123.579 122.820 -0.076 0.000 1.883 201 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 201 A C 2.269 179.837 177.584 -0.027 0.000 1.186 201 A CA 1.802 53.803 52.037 -0.061 0.000 0.624 201 A CB -1.090 17.884 19.000 -0.043 0.000 0.822 201 A HN 0.485 nan 8.150 nan 0.000 0.444 202 F N 0.460 120.334 119.950 -0.126 0.000 2.102 202 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 202 F C 2.234 177.910 175.800 -0.206 0.000 1.105 202 F CA 1.987 59.891 58.000 -0.161 0.000 1.239 202 F CB -0.504 38.382 39.000 -0.189 0.000 0.991 202 F HN 0.019 nan 8.300 nan 0.000 0.474 203 V N 0.680 120.431 119.914 -0.270 0.000 2.469 203 V HA -0.353 3.767 4.120 -0.000 0.000 0.251 203 V C 2.238 178.121 176.094 -0.351 0.000 1.064 203 V CA 2.396 64.477 62.300 -0.364 0.000 1.066 203 V CB -0.665 31.098 31.823 -0.101 0.000 0.667 203 V HN 0.483 nan 8.190 nan 0.000 0.461 204 Q N -0.857 118.793 119.800 -0.251 0.000 2.364 204 Q HA -0.143 4.197 4.340 -0.000 0.000 0.207 204 Q C 1.750 177.616 176.000 -0.224 0.000 0.970 204 Q CA 0.936 56.630 55.803 -0.183 0.000 0.888 204 Q CB 0.001 28.663 28.738 -0.127 0.000 0.951 204 Q HN 0.615 nan 8.270 nan 0.000 0.469 205 E N -0.037 119.958 120.200 -0.342 0.000 2.474 205 E HA 0.090 4.440 4.350 -0.000 0.000 0.195 205 E C 0.318 176.683 176.600 -0.391 0.000 1.039 205 E CA 0.101 56.304 56.400 -0.328 0.000 0.881 205 E CB 0.399 29.903 29.700 -0.326 0.000 0.970 205 E HN 0.359 nan 8.360 nan 0.000 0.486 206 L N 0.884 121.815 121.223 -0.487 0.000 2.475 206 L HA 0.099 4.439 4.340 -0.000 0.000 0.253 206 L C 1.965 178.683 176.870 -0.253 0.000 1.198 206 L CA -0.048 54.501 54.840 -0.486 0.000 0.814 206 L CB 0.521 42.109 42.059 -0.786 0.000 1.134 206 L HN -0.009 nan 8.230 nan 0.000 0.478 207 E N 0.619 120.705 120.200 -0.190 0.000 2.072 207 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 207 E C 0.371 176.965 176.600 -0.010 0.000 0.985 207 E CA 1.069 57.420 56.400 -0.082 0.000 0.801 207 E CB 0.331 29.994 29.700 -0.061 0.000 0.750 207 E HN 0.431 nan 8.360 nan 0.000 0.452 208 R N 0.399 120.939 120.500 0.067 0.000 2.651 208 R HA 0.179 4.519 4.340 -0.000 0.000 0.282 208 R C -2.052 174.410 176.300 0.270 0.000 1.565 208 R CA -1.284 54.906 56.100 0.149 0.000 1.661 208 R CB 1.227 31.632 30.300 0.175 0.000 1.189 208 R HN 0.153 nan 8.270 nan 0.000 0.621 209 P HA -0.243 nan 4.420 nan 0.000 0.219 209 P C 0.817 178.270 177.300 0.256 0.000 1.146 209 P CA 1.313 64.515 63.100 0.171 0.000 0.808 209 P CB 0.402 32.109 31.700 0.012 0.000 0.779 210 E N 0.633 120.957 120.200 0.207 0.000 2.338 210 E HA -0.126 4.224 4.350 -0.000 0.000 0.197 210 E C 1.906 178.681 176.600 0.291 0.000 1.007 210 E CA 0.776 57.306 56.400 0.216 0.000 0.849 210 E CB -1.319 28.461 29.700 0.133 0.000 0.774 210 E HN 0.346 nan 8.360 nan 0.000 0.506 211 L N -0.486 120.907 121.223 0.283 0.000 2.509 211 L HA 0.199 4.539 4.340 -0.000 0.000 0.222 211 L C 0.265 177.223 176.870 0.147 0.000 1.123 211 L CA 0.115 55.054 54.840 0.165 0.000 0.856 211 L CB -0.071 42.001 42.059 0.022 0.000 0.985 211 L HN -0.087 nan 8.230 nan 0.000 0.456 212 F N -0.653 119.535 119.950 0.397 0.000 2.508 212 F HA 0.665 5.192 4.527 -0.000 0.000 0.325 212 F C 0.722 176.282 175.800 -0.400 0.000 1.090 212 F CA -0.675 57.435 58.000 0.182 0.000 0.945 212 F CB 1.716 40.742 39.000 0.043 0.000 1.156 212 F HN -0.217 nan 8.300 nan 0.000 0.463 213 G N 1.425 109.862 108.800 -0.605 0.000 2.947 213 G HA2 0.744 4.704 3.960 -0.000 0.000 0.293 213 G HA3 0.744 4.704 3.960 -0.000 0.000 0.293 213 G C -1.525 173.183 174.900 -0.319 0.000 1.243 213 G CA -0.826 43.606 45.100 -1.113 0.000 0.802 213 G HN 0.757 nan 8.290 nan 0.000 0.560 214 I N -2.781 117.666 120.570 -0.206 0.000 3.002 214 I HA 0.786 4.956 4.170 -0.000 0.000 0.310 214 I C -1.381 174.810 176.117 0.123 0.000 1.087 214 I CA -1.238 60.077 61.300 0.025 0.000 1.017 214 I CB 2.698 40.721 38.000 0.039 0.000 1.226 214 I HN 0.356 nan 8.210 nan 0.000 0.443 215 N N 3.943 122.746 118.700 0.172 0.000 2.804 215 N HA 0.477 5.217 4.740 -0.000 0.000 0.251 215 N C -2.826 172.806 175.510 0.202 0.000 1.250 215 N CA -1.935 51.250 53.050 0.226 0.000 0.820 215 N CB 1.213 39.851 38.487 0.251 0.000 1.156 215 N HN 0.418 nan 8.380 nan 0.000 0.512 216 P HA 0.158 nan 4.420 nan 0.000 0.278 216 P C -0.821 176.620 177.300 0.235 0.000 1.238 216 P CA -0.054 63.189 63.100 0.239 0.000 0.794 216 P CB 1.331 33.173 31.700 0.237 0.000 0.955 217 E N 0.886 121.141 120.200 0.093 0.000 2.187 217 E HA 0.227 4.577 4.350 -0.000 0.000 0.268 217 E C 0.562 176.847 176.600 -0.525 0.000 0.896 217 E CA -0.513 55.745 56.400 -0.236 0.000 0.766 217 E CB 1.072 30.398 29.700 -0.622 0.000 1.142 217 E HN 0.270 nan 8.360 nan 0.000 0.408 218 T N 2.860 116.829 114.554 -0.975 0.000 2.624 218 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 218 T C 1.574 175.852 174.700 -0.702 0.000 1.041 218 T CA 1.687 62.854 62.100 -1.554 0.000 1.159 218 T CB -0.423 67.932 68.868 -0.855 0.000 0.863 218 T HN 0.738 nan 8.240 nan 0.000 0.434 219 G N 0.499 109.041 108.800 -0.430 0.000 2.422 219 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 219 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 219 G C 1.203 176.082 174.900 -0.035 0.000 1.146 219 G CA 0.849 45.819 45.100 -0.217 0.000 0.769 219 G HN 0.675 nan 8.290 nan 0.000 0.547 220 H N 0.105 119.102 119.070 -0.120 0.000 2.357 220 H HA -0.008 4.548 4.556 -0.000 0.000 0.301 220 H C 2.471 177.804 175.328 0.009 0.000 1.082 220 H CA 0.904 56.930 56.048 -0.037 0.000 1.342 220 H CB 0.302 30.065 29.762 0.002 0.000 1.389 220 H HN 0.261 nan 8.280 nan 0.000 0.511 221 E N 1.084 121.378 120.200 0.158 0.000 2.152 221 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 221 E C 2.057 178.721 176.600 0.107 0.000 0.983 221 E CA 0.694 57.200 56.400 0.177 0.000 0.818 221 E CB -0.085 29.808 29.700 0.321 0.000 0.758 221 E HN 0.658 nan 8.360 nan 0.000 0.467 222 Q N -0.052 119.774 119.800 0.044 0.000 2.297 222 Q HA 0.050 4.390 4.340 -0.000 0.000 0.204 222 Q C 2.098 178.104 176.000 0.009 0.000 0.962 222 Q CA 0.657 56.467 55.803 0.012 0.000 0.879 222 Q CB -0.147 28.563 28.738 -0.047 0.000 0.947 222 Q HN 0.264 nan 8.270 nan 0.000 0.462 223 M N -0.216 119.394 119.600 0.017 0.000 2.358 223 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 223 M C 1.237 177.549 176.300 0.020 0.000 1.064 223 M CA 1.050 56.356 55.300 0.010 0.000 1.093 223 M CB 0.274 32.883 32.600 0.014 0.000 1.401 223 M HN -0.047 nan 8.290 nan 0.000 0.440 224 S N -0.309 115.412 115.700 0.036 0.000 2.554 224 S HA 0.115 4.585 4.470 -0.000 0.000 0.226 224 S C 0.430 175.053 174.600 0.039 0.000 0.980 224 S CA -0.173 58.049 58.200 0.037 0.000 0.939 224 S CB 0.019 63.248 63.200 0.048 0.000 0.832 224 S HN 0.542 nan 8.310 nan 0.000 0.486 225 N N 1.120 119.842 118.700 0.036 0.000 2.776 225 N HA -0.147 4.593 4.740 -0.000 0.000 0.250 225 N C -0.563 174.974 175.510 0.045 0.000 1.112 225 N CA 0.390 53.460 53.050 0.034 0.000 0.733 225 N CB -1.907 36.597 38.487 0.027 0.000 1.097 225 N HN 0.423 nan 8.380 nan 0.000 0.558 226 L N -0.231 121.030 121.223 0.063 0.000 2.439 226 L HA 0.324 4.664 4.340 -0.000 0.000 0.259 226 L C 1.125 178.048 176.870 0.090 0.000 1.129 226 L CA -0.774 54.110 54.840 0.074 0.000 0.803 226 L CB 0.515 42.629 42.059 0.092 0.000 1.161 226 L HN 0.167 nan 8.230 nan 0.000 0.462 227 N N 0.864 119.608 118.700 0.073 0.000 2.402 227 N HA -0.016 4.724 4.740 -0.000 0.000 0.252 227 N C 0.449 176.027 175.510 0.115 0.000 1.118 227 N CA 0.073 53.168 53.050 0.075 0.000 0.945 227 N CB 0.493 38.995 38.487 0.024 0.000 1.147 227 N HN 0.495 nan 8.380 nan 0.000 0.495 228 F N 3.768 123.722 119.950 0.007 0.000 2.046 228 F HA -0.184 4.343 4.527 -0.000 0.000 0.297 228 F C 2.060 177.863 175.800 0.006 0.000 1.123 228 F CA 1.686 59.694 58.000 0.013 0.000 1.199 228 F CB -0.707 38.307 39.000 0.023 0.000 0.972 228 F HN 0.432 nan 8.300 nan 0.000 0.474 229 T N 0.474 115.015 114.554 -0.022 0.000 2.685 229 T HA -0.310 4.040 4.350 -0.000 0.000 0.268 229 T C 1.873 176.471 174.700 -0.169 0.000 1.034 229 T CA 2.048 64.066 62.100 -0.138 0.000 1.149 229 T CB -0.471 68.375 68.868 -0.037 0.000 0.860 229 T HN 0.443 nan 8.240 nan 0.000 0.449 230 Q N 0.049 119.784 119.800 -0.108 0.000 2.124 230 Q HA -0.019 4.321 4.340 -0.000 0.000 0.202 230 Q C 2.805 178.739 176.000 -0.110 0.000 0.977 230 Q CA 1.302 57.046 55.803 -0.099 0.000 0.850 230 Q CB -0.407 28.288 28.738 -0.071 0.000 0.901 230 Q HN 0.625 nan 8.270 nan 0.000 0.429 231 G N 0.909 109.633 108.800 -0.126 0.000 2.403 231 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 231 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 231 G C 1.392 176.194 174.900 -0.163 0.000 1.154 231 G CA 0.287 45.324 45.100 -0.106 0.000 0.784 231 G HN 0.147 nan 8.290 nan 0.000 0.538 232 I N 1.804 122.174 120.570 -0.333 0.000 2.315 232 I HA -0.044 4.126 4.170 -0.000 0.000 0.248 232 I C 3.184 179.208 176.117 -0.155 0.000 1.117 232 I CA 1.026 62.127 61.300 -0.332 0.000 1.404 232 I CB -1.182 36.487 38.000 -0.552 0.000 1.071 232 I HN 0.246 nan 8.210 nan 0.000 0.419 233 A N 0.203 122.945 122.820 -0.131 0.000 1.933 233 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 233 A C 2.353 179.938 177.584 0.003 0.000 1.175 233 A CA 1.819 53.820 52.037 -0.060 0.000 0.628 233 A CB -0.685 18.268 19.000 -0.079 0.000 0.814 233 A HN 0.529 nan 8.150 nan 0.000 0.444 234 Q N -0.562 119.238 119.800 0.001 0.000 2.079 234 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 234 Q C 2.165 178.319 176.000 0.256 0.000 0.974 234 Q CA 1.489 57.348 55.803 0.094 0.000 0.840 234 Q CB -0.363 28.422 28.738 0.078 0.000 0.898 234 Q HN 0.581 nan 8.270 nan 0.000 0.430 235 A N 0.834 123.752 122.820 0.164 0.000 1.908 235 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 235 A C 2.047 179.735 177.584 0.173 0.000 1.181 235 A CA 1.364 53.503 52.037 0.171 0.000 0.627 235 A CB -0.780 18.244 19.000 0.041 0.000 0.818 235 A HN 0.467 nan 8.150 nan 0.000 0.445 236 L N -2.726 118.569 121.223 0.120 0.000 2.083 236 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 236 L C 2.478 179.439 176.870 0.151 0.000 1.083 236 L CA 1.498 56.410 54.840 0.121 0.000 0.752 236 L CB -0.458 41.652 42.059 0.085 0.000 0.899 236 L HN 0.755 nan 8.230 nan 0.000 0.433 237 W N 0.647 121.923 121.300 -0.040 0.000 2.358 237 W HA -0.221 4.439 4.660 -0.000 0.000 0.303 237 W C 2.397 178.836 176.519 -0.133 0.000 1.208 237 W CA 1.823 59.100 57.345 -0.113 0.000 1.274 237 W CB -0.258 29.086 29.460 -0.193 0.000 1.138 237 W HN 0.187 nan 8.180 nan 0.000 0.515 238 H N -0.163 118.949 119.070 0.070 0.000 2.547 238 H HA 0.066 4.622 4.556 -0.000 0.000 0.272 238 H C 0.778 176.073 175.328 -0.054 0.000 0.989 238 H CA 1.381 57.385 56.048 -0.072 0.000 1.214 238 H CB -0.055 29.734 29.762 0.045 0.000 1.389 238 H HN -0.082 nan 8.280 nan 0.000 0.577 239 K N -0.022 120.445 120.400 0.112 0.000 3.167 239 K HA -0.169 4.151 4.320 -0.000 0.000 0.272 239 K C -0.122 176.609 176.600 0.219 0.000 1.137 239 K CA 0.279 56.651 56.287 0.142 0.000 0.800 239 K CB -0.628 31.932 32.500 0.100 0.000 1.253 239 K HN 0.147 nan 8.250 nan 0.000 0.497 240 K N 0.399 120.889 120.400 0.151 0.000 2.414 240 K HA 0.158 4.478 4.320 -0.000 0.000 0.204 240 K C 0.010 176.611 176.600 0.000 0.000 1.026 240 K CA -0.276 55.989 56.287 -0.036 0.000 1.108 240 K CB 0.403 32.839 32.500 -0.107 0.000 0.855 240 K HN 0.161 nan 8.250 nan 0.000 0.517 241 L N 1.942 123.285 121.223 0.199 0.000 2.375 241 L HA 0.199 4.539 4.340 -0.000 0.000 0.276 241 L C 0.317 177.475 176.870 0.479 0.000 1.162 241 L CA 0.088 55.041 54.840 0.189 0.000 0.991 241 L CB -0.251 41.827 42.059 0.032 0.000 1.315 241 L HN -0.075 nan 8.230 nan 0.000 0.431 242 F N 2.449 122.496 119.950 0.162 0.000 2.512 242 F HA 0.181 4.708 4.527 -0.000 0.000 0.296 242 F C 1.206 177.184 175.800 0.296 0.000 1.110 242 F CA 0.132 58.251 58.000 0.198 0.000 1.446 242 F CB -0.467 38.621 39.000 0.146 0.000 1.092 242 F HN 0.533 nan 8.300 nan 0.000 0.554 243 H N -1.778 117.483 119.070 0.319 0.000 2.967 243 H HA 0.452 5.008 4.556 -0.000 0.000 0.318 243 H C -1.524 173.853 175.328 0.082 0.000 1.375 243 H CA -0.736 55.448 56.048 0.226 0.000 1.132 243 H CB 2.028 31.883 29.762 0.155 0.000 1.848 243 H HN -0.064 nan 8.280 nan 0.000 0.524 244 I N 2.087 122.535 120.570 -0.203 0.000 2.692 244 I HA 0.185 4.355 4.170 -0.000 0.000 0.293 244 I C -1.490 174.585 176.117 -0.070 0.000 1.200 244 I CA -0.591 60.643 61.300 -0.109 0.000 1.036 244 I CB 2.049 39.871 38.000 -0.297 0.000 1.258 244 I HN 0.434 nan 8.210 nan 0.000 0.421 245 D N 7.727 128.158 120.400 0.052 0.000 2.349 245 D HA 0.493 5.133 4.640 -0.000 0.000 0.232 245 D C -0.805 175.432 176.300 -0.104 0.000 1.071 245 D CA 0.079 54.097 54.000 0.031 0.000 0.832 245 D CB 1.854 42.698 40.800 0.074 0.000 1.086 245 D HN 0.323 nan 8.370 nan 0.000 0.504 246 L N 3.553 124.660 121.223 -0.192 0.000 2.295 246 L HA 0.519 4.859 4.340 -0.000 0.000 0.285 246 L C 0.408 177.322 176.870 0.074 0.000 1.035 246 L CA -0.666 54.077 54.840 -0.161 0.000 0.806 246 L CB 0.904 42.654 42.059 -0.515 0.000 1.214 246 L HN 0.429 nan 8.230 nan 0.000 0.426 247 N N 1.638 120.437 118.700 0.165 0.000 3.441 247 N HA 0.514 5.254 4.740 -0.000 0.000 0.313 247 N C -1.094 174.443 175.510 0.044 0.000 1.526 247 N CA -0.508 52.615 53.050 0.121 0.000 0.871 247 N CB 1.236 39.739 38.487 0.028 0.000 1.779 247 N HN 0.497 nan 8.380 nan 0.000 0.529 248 G N -1.438 107.322 108.800 -0.066 0.000 2.563 248 G HA2 0.596 4.556 3.960 -0.000 0.000 0.302 248 G HA3 0.596 4.556 3.960 -0.000 0.000 0.302 248 G C -1.667 173.096 174.900 -0.228 0.000 1.301 248 G CA -0.282 44.717 45.100 -0.168 0.000 0.965 248 G HN 0.718 nan 8.290 nan 0.000 0.480 249 Q N -0.634 118.970 119.800 -0.326 0.000 2.472 249 Q HA 0.391 4.731 4.340 -0.000 0.000 0.281 249 Q C -1.643 174.094 176.000 -0.437 0.000 0.997 249 Q CA -0.731 54.876 55.803 -0.326 0.000 0.828 249 Q CB 1.446 30.057 28.738 -0.212 0.000 1.443 249 Q HN 0.592 nan 8.270 nan 0.000 0.390 250 H N 2.499 121.497 119.070 -0.121 0.000 2.410 250 H HA 0.481 5.037 4.556 -0.000 0.000 0.232 250 H C 0.536 175.815 175.328 -0.082 0.000 1.535 250 H CA 0.531 56.526 56.048 -0.088 0.000 1.310 250 H CB 0.495 30.210 29.762 -0.078 0.000 1.518 250 H HN 0.930 nan 8.280 nan 0.000 0.545 251 G N 3.198 112.000 108.800 0.004 0.000 2.601 251 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.261 251 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.261 251 G C -2.296 172.595 174.900 -0.015 0.000 1.289 251 G CA -1.000 44.101 45.100 0.002 0.000 0.920 251 G HN 0.341 nan 8.290 nan 0.000 0.571 252 P HA 0.284 nan 4.420 nan 0.000 0.266 252 P C -0.038 177.268 177.300 0.010 0.000 1.419 252 P CA 0.859 63.963 63.100 0.006 0.000 1.112 252 P CB -0.241 31.470 31.700 0.018 0.000 1.438 253 K N 1.826 122.219 120.400 -0.012 0.000 2.544 253 K HA 0.490 4.810 4.320 -0.000 0.000 0.282 253 K C -0.297 176.309 176.600 0.011 0.000 1.020 253 K CA -1.110 55.195 56.287 0.030 0.000 0.830 253 K CB 0.286 32.797 32.500 0.018 0.000 1.521 253 K HN 0.043 nan 8.250 nan 0.000 0.376 254 F N 0.616 120.591 119.950 0.042 0.000 2.586 254 F HA 0.173 4.700 4.527 -0.000 0.000 0.344 254 F C 0.299 176.118 175.800 0.031 0.000 1.188 254 F CA -0.492 57.534 58.000 0.043 0.000 1.359 254 F CB -0.085 38.956 39.000 0.068 0.000 1.129 254 F HN 0.555 nan 8.300 nan 0.000 0.609 255 D N 2.010 122.415 120.400 0.008 0.000 2.368 255 D HA 0.022 4.662 4.640 -0.000 0.000 0.268 255 D C 0.661 176.865 176.300 -0.160 0.000 1.298 255 D CA 0.375 54.331 54.000 -0.074 0.000 0.938 255 D CB 0.692 41.505 40.800 0.021 0.000 1.101 255 D HN 0.668 nan 8.370 nan 0.000 0.509 256 Q N 2.003 121.604 119.800 -0.333 0.000 2.096 256 Q HA -0.048 4.292 4.340 -0.000 0.000 0.197 256 Q C -0.029 175.895 176.000 -0.127 0.000 0.964 256 Q CA 0.546 56.190 55.803 -0.265 0.000 0.838 256 Q CB 0.216 28.765 28.738 -0.315 0.000 0.906 256 Q HN 0.521 nan 8.270 nan 0.000 0.444 257 D N 0.333 120.656 120.400 -0.129 0.000 2.699 257 D HA -0.146 4.494 4.640 -0.000 0.000 0.239 257 D C -0.881 175.408 176.300 -0.019 0.000 1.136 257 D CA 0.581 54.523 54.000 -0.096 0.000 0.668 257 D CB -1.351 39.349 40.800 -0.168 0.000 1.060 257 D HN 0.197 nan 8.370 nan 0.000 0.429 258 L N -0.896 120.317 121.223 -0.015 0.000 2.479 258 L HA 0.332 4.672 4.340 -0.000 0.000 0.248 258 L C 1.318 178.205 176.870 0.028 0.000 1.205 258 L CA -0.944 53.919 54.840 0.038 0.000 0.817 258 L CB 0.365 42.427 42.059 0.005 0.000 1.162 258 L HN -0.169 nan 8.230 nan 0.000 0.486 259 V N 0.776 120.621 119.914 -0.116 0.000 2.872 259 V HA -0.146 3.974 4.120 -0.000 0.000 0.307 259 V C 0.206 176.115 176.094 -0.308 0.000 1.072 259 V CA 0.010 62.049 62.300 -0.435 0.000 1.148 259 V CB 0.389 31.647 31.823 -0.942 0.000 0.954 259 V HN 0.385 nan 8.190 nan 0.000 0.490 260 F N 3.915 123.660 119.950 -0.341 0.000 2.602 260 F HA 0.449 4.976 4.527 -0.000 0.000 0.385 260 F C 1.229 176.964 175.800 -0.108 0.000 1.063 260 F CA 0.799 58.718 58.000 -0.134 0.000 1.233 260 F CB 0.118 39.149 39.000 0.051 0.000 1.067 260 F HN 0.798 nan 8.300 nan 0.000 0.564 261 G N 4.398 112.721 108.800 -0.795 0.000 2.176 261 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.253 261 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.253 261 G C 0.885 175.713 174.900 -0.120 0.000 0.979 261 G CA 0.416 45.172 45.100 -0.573 0.000 0.641 261 G HN 0.865 nan 8.290 nan 0.000 0.530 262 H N 0.095 119.020 119.070 -0.243 0.000 2.539 262 H HA 0.308 4.864 4.556 -0.000 0.000 0.269 262 H C 2.199 177.419 175.328 -0.179 0.000 0.980 262 H CA 0.259 56.220 56.048 -0.144 0.000 1.152 262 H CB 0.608 30.321 29.762 -0.080 0.000 1.407 262 H HN 0.468 nan 8.280 nan 0.000 0.564 263 G N 0.229 108.903 108.800 -0.210 0.000 2.766 263 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.206 263 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.206 263 G C -0.155 174.588 174.900 -0.263 0.000 2.072 263 G CA -0.176 44.606 45.100 -0.529 0.000 0.798 263 G HN 0.124 nan 8.290 nan 0.000 0.703 264 D N 0.936 121.216 120.400 -0.201 0.000 2.422 264 D HA 0.184 4.824 4.640 -0.000 0.000 0.227 264 D C 1.347 177.587 176.300 -0.099 0.000 1.190 264 D CA -0.529 53.415 54.000 -0.093 0.000 0.905 264 D CB 1.204 41.969 40.800 -0.059 0.000 1.034 264 D HN 0.001 nan 8.370 nan 0.000 0.507 265 L N 4.780 125.952 121.223 -0.085 0.000 2.046 265 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 265 L C 1.989 178.834 176.870 -0.042 0.000 1.077 265 L CA 1.577 56.359 54.840 -0.098 0.000 0.747 265 L CB -0.349 41.654 42.059 -0.093 0.000 0.896 265 L HN 0.504 nan 8.230 nan 0.000 0.432 266 L N -0.499 120.716 121.223 -0.014 0.000 2.083 266 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 266 L C 2.400 179.321 176.870 0.085 0.000 1.083 266 L CA 1.646 56.512 54.840 0.044 0.000 0.752 266 L CB -0.705 41.366 42.059 0.020 0.000 0.899 266 L HN 0.486 nan 8.230 nan 0.000 0.433 267 N N 0.050 118.778 118.700 0.045 0.000 2.354 267 N HA -0.100 4.640 4.740 -0.000 0.000 0.179 267 N C 1.769 177.335 175.510 0.094 0.000 1.021 267 N CA 0.978 54.069 53.050 0.069 0.000 0.887 267 N CB 0.300 38.832 38.487 0.075 0.000 0.974 267 N HN 0.288 nan 8.380 nan 0.000 0.437 268 A N 0.271 123.106 122.820 0.026 0.000 1.968 268 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 268 A C 1.847 179.499 177.584 0.114 0.000 1.169 268 A CA 0.524 52.551 52.037 -0.017 0.000 0.638 268 A CB -0.693 18.010 19.000 -0.495 0.000 0.812 268 A HN 0.396 nan 8.150 nan 0.000 0.446 269 F N 2.088 121.997 119.950 -0.069 0.000 2.084 269 F HA -0.162 4.365 4.527 -0.000 0.000 0.296 269 F C 2.742 178.512 175.800 -0.051 0.000 1.111 269 F CA 1.949 59.904 58.000 -0.074 0.000 1.224 269 F CB -0.652 38.282 39.000 -0.111 0.000 0.991 269 F HN 0.296 nan 8.300 nan 0.000 0.471 270 S N 0.478 116.065 115.700 -0.189 0.000 2.399 270 S HA -0.193 4.277 4.470 -0.000 0.000 0.231 270 S C 2.030 176.543 174.600 -0.144 0.000 1.022 270 S CA 1.189 59.233 58.200 -0.261 0.000 0.983 270 S CB -1.191 61.932 63.200 -0.127 0.000 0.803 270 S HN 0.448 nan 8.310 nan 0.000 0.480 271 L N 1.894 123.110 121.223 -0.011 0.000 2.027 271 L HA 0.054 4.394 4.340 -0.000 0.000 0.206 271 L C 2.468 179.342 176.870 0.007 0.000 1.074 271 L CA 1.528 56.398 54.840 0.051 0.000 0.745 271 L CB -0.740 41.473 42.059 0.256 0.000 0.898 271 L HN 0.211 nan 8.230 nan 0.000 0.433 272 V N 0.179 120.085 119.914 -0.013 0.000 2.343 272 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 272 V C 2.371 178.393 176.094 -0.120 0.000 1.051 272 V CA 1.953 64.180 62.300 -0.122 0.000 1.036 272 V CB -0.879 30.797 31.823 -0.244 0.000 0.654 272 V HN 0.606 nan 8.190 nan 0.000 0.451 273 D N -0.023 120.251 120.400 -0.210 0.000 2.104 273 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 273 D C 1.985 178.234 176.300 -0.086 0.000 0.994 273 D CA 1.543 55.429 54.000 -0.190 0.000 0.830 273 D CB -0.169 40.417 40.800 -0.356 0.000 0.959 273 D HN 0.309 nan 8.370 nan 0.000 0.452 274 L N 0.072 121.249 121.223 -0.078 0.000 2.017 274 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 274 L C 2.289 179.160 176.870 0.001 0.000 1.073 274 L CA 1.489 56.305 54.840 -0.040 0.000 0.745 274 L CB -0.471 41.554 42.059 -0.058 0.000 0.894 274 L HN 0.167 nan 8.230 nan 0.000 0.432 275 L N -0.899 120.339 121.223 0.024 0.000 2.093 275 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 275 L C 2.475 179.406 176.870 0.103 0.000 1.085 275 L CA 0.995 55.893 54.840 0.097 0.000 0.755 275 L CB -0.598 41.555 42.059 0.156 0.000 0.904 275 L HN 0.333 nan 8.230 nan 0.000 0.435 276 E N -0.608 119.634 120.200 0.071 0.000 2.166 276 E HA 0.033 4.383 4.350 -0.000 0.000 0.192 276 E C 0.527 177.147 176.600 0.034 0.000 0.967 276 E CA 0.359 56.797 56.400 0.063 0.000 0.840 276 E CB 0.003 29.744 29.700 0.068 0.000 0.795 276 E HN 0.348 nan 8.360 nan 0.000 0.470 277 N N 1.761 120.471 118.700 0.018 0.000 3.324 277 N HA 0.184 4.924 4.740 -0.000 0.000 0.302 277 N C 0.131 175.647 175.510 0.009 0.000 1.360 277 N CA 0.071 53.127 53.050 0.010 0.000 1.190 277 N CB 0.730 39.219 38.487 0.004 0.000 1.462 277 N HN -0.009 nan 8.380 nan 0.000 0.532 278 G N 0.985 109.795 108.800 0.016 0.000 2.557 278 G HA2 0.329 4.289 3.960 -0.000 0.000 0.292 278 G HA3 0.329 4.289 3.960 -0.000 0.000 0.292 278 G C -2.421 172.485 174.900 0.011 0.000 1.237 278 G CA -0.944 44.167 45.100 0.019 0.000 0.978 278 G HN 0.097 nan 8.290 nan 0.000 0.498 279 P HA 0.313 nan 4.420 nan 0.000 0.275 279 P C -0.062 177.240 177.300 0.004 0.000 1.227 279 P CA 1.283 64.388 63.100 0.009 0.000 0.781 279 P CB 0.641 32.349 31.700 0.014 0.000 0.906 280 D N 0.480 120.881 120.400 0.001 0.000 2.767 280 D HA -0.089 4.551 4.640 -0.000 0.000 0.239 280 D C 1.103 177.401 176.300 -0.004 0.000 1.103 280 D CA 1.500 55.499 54.000 -0.003 0.000 0.710 280 D CB -2.337 38.461 40.800 -0.004 0.000 1.084 280 D HN 0.830 nan 8.370 nan 0.000 0.435 281 G N -1.218 107.580 108.800 -0.003 0.000 2.693 281 G HA2 0.060 4.020 3.960 -0.000 0.000 0.240 281 G HA3 0.060 4.020 3.960 -0.000 0.000 0.240 281 G C 1.341 176.241 174.900 -0.000 0.000 1.102 281 G CA 2.108 47.207 45.100 -0.003 0.000 0.694 281 G HN 2.535 nan 8.290 nan 0.000 0.531 282 A N 2.416 125.234 122.820 -0.003 0.000 2.425 282 A HA 0.585 4.905 4.320 -0.000 0.000 0.242 282 A C -1.225 176.361 177.584 0.002 0.000 1.077 282 A CA -0.102 51.931 52.037 -0.006 0.000 0.781 282 A CB 0.114 19.106 19.000 -0.014 0.000 1.020 282 A HN 0.394 nan 8.150 nan 0.000 0.494 283 P HA 0.100 nan 4.420 nan 0.000 0.266 283 P C 0.391 177.707 177.300 0.027 0.000 1.195 283 P CA 0.711 63.822 63.100 0.018 0.000 0.768 283 P CB 0.804 32.503 31.700 -0.001 0.000 0.838 284 A N 2.529 125.385 122.820 0.061 0.000 2.123 284 A HA -0.020 4.300 4.320 -0.000 0.000 0.214 284 A C 0.453 178.122 177.584 0.141 0.000 1.152 284 A CA 0.954 53.038 52.037 0.078 0.000 0.728 284 A CB -0.657 18.387 19.000 0.074 0.000 0.814 284 A HN 0.621 nan 8.150 nan 0.000 0.464 285 Y N 0.421 120.713 120.300 -0.014 0.000 2.406 285 Y HA 0.445 4.995 4.550 -0.000 0.000 0.340 285 Y C -0.268 175.601 175.900 -0.051 0.000 0.975 285 Y CA -1.487 56.599 58.100 -0.022 0.000 1.056 285 Y CB 1.510 39.959 38.460 -0.018 0.000 1.210 285 Y HN 0.247 nan 8.280 nan 0.000 0.448 286 D N 2.526 122.541 120.400 -0.642 0.000 2.469 286 D HA 0.202 4.842 4.640 -0.000 0.000 0.215 286 D C 0.624 176.433 176.300 -0.819 0.000 1.154 286 D CA 0.107 53.751 54.000 -0.593 0.000 0.832 286 D CB 0.406 41.022 40.800 -0.307 0.000 1.008 286 D HN 0.726 nan 8.370 nan 0.000 0.506 287 G N 1.271 109.187 108.800 -1.474 0.000 2.508 287 G HA2 0.429 4.389 3.960 -0.000 0.000 0.278 287 G HA3 0.429 4.389 3.960 -0.000 0.000 0.278 287 G C -2.617 171.966 174.900 -0.529 0.000 1.389 287 G CA -1.027 43.622 45.100 -0.752 0.000 1.050 287 G HN -0.010 nan 8.290 nan 0.000 0.522 288 P HA 0.293 nan 4.420 nan 0.000 0.271 288 P C -0.630 176.569 177.300 -0.169 0.000 1.216 288 P CA -0.282 62.736 63.100 -0.135 0.000 0.776 288 P CB 0.613 32.351 31.700 0.064 0.000 0.881 289 R N 1.704 122.028 120.500 -0.293 0.000 2.369 289 R HA 0.227 4.567 4.340 -0.000 0.000 0.310 289 R C 0.099 176.023 176.300 -0.626 0.000 1.141 289 R CA -0.152 55.680 56.100 -0.447 0.000 1.116 289 R CB -0.712 29.231 30.300 -0.594 0.000 1.135 289 R HN 0.527 nan 8.270 nan 0.000 0.529 290 H N 3.311 121.986 119.070 -0.658 0.000 2.489 290 H HA 0.214 4.770 4.556 -0.000 0.000 0.322 290 H C -0.821 174.077 175.328 -0.717 0.000 1.091 290 H CA -0.603 55.099 56.048 -0.577 0.000 1.291 290 H CB 0.653 30.291 29.762 -0.207 0.000 1.436 290 H HN 0.253 nan 8.280 nan 0.000 0.480 291 F N 3.679 123.157 119.950 -0.787 0.000 2.371 291 F HA 0.097 4.624 4.527 -0.000 0.000 0.363 291 F C 0.509 176.022 175.800 -0.479 0.000 1.122 291 F CA -0.815 56.823 58.000 -0.603 0.000 1.129 291 F CB 0.763 39.311 39.000 -0.754 0.000 1.173 291 F HN 0.499 nan 8.300 nan 0.000 0.489 292 D N 4.695 125.035 120.400 -0.099 0.000 2.479 292 D HA 0.180 4.820 4.640 -0.000 0.000 0.247 292 D C -1.014 175.355 176.300 0.114 0.000 1.119 292 D CA -0.177 53.833 54.000 0.015 0.000 0.922 292 D CB -0.017 40.882 40.800 0.165 0.000 1.014 292 D HN 0.366 nan 8.370 nan 0.000 0.510 293 Y N -0.146 120.108 120.300 -0.078 0.000 2.705 293 Y HA 0.711 5.261 4.550 -0.000 0.000 0.332 293 Y C -1.397 174.438 175.900 -0.109 0.000 1.157 293 Y CA -1.359 56.689 58.100 -0.087 0.000 1.091 293 Y CB 1.217 39.639 38.460 -0.063 0.000 1.301 293 Y HN -0.112 nan 8.280 nan 0.000 0.488 294 K N 1.879 121.871 120.400 -0.681 0.000 2.507 294 K HA 0.447 4.767 4.320 -0.000 0.000 0.251 294 K C -3.078 173.319 176.600 -0.339 0.000 0.943 294 K CA -2.004 53.867 56.287 -0.694 0.000 0.794 294 K CB 2.327 34.354 32.500 -0.788 0.000 1.188 294 K HN 0.398 nan 8.250 nan 0.000 0.428 295 P HA 0.036 nan 4.420 nan 0.000 0.267 295 P C -0.788 176.617 177.300 0.175 0.000 1.209 295 P CA -0.014 63.108 63.100 0.036 0.000 0.763 295 P CB 0.731 32.392 31.700 -0.064 0.000 0.816 296 S N 2.797 118.598 115.700 0.168 0.000 2.558 296 S HA -0.042 4.428 4.470 -0.000 0.000 0.287 296 S C 1.581 176.290 174.600 0.182 0.000 1.321 296 S CA -0.259 58.067 58.200 0.211 0.000 1.048 296 S CB 0.259 63.552 63.200 0.155 0.000 0.844 296 S HN 0.480 nan 8.310 nan 0.000 0.512 297 R N 1.174 121.803 120.500 0.215 0.000 2.200 297 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 297 R C 2.075 178.372 176.300 -0.006 0.000 1.127 297 R CA 1.728 57.856 56.100 0.047 0.000 0.989 297 R CB -0.656 29.679 30.300 0.059 0.000 0.869 297 R HN 0.885 nan 8.270 nan 0.000 0.459 298 T N -1.658 112.913 114.554 0.028 0.000 3.113 298 T HA 0.029 4.379 4.350 -0.000 0.000 0.263 298 T C 0.176 174.868 174.700 -0.013 0.000 1.143 298 T CA 0.218 62.322 62.100 0.007 0.000 1.090 298 T CB 0.013 68.898 68.868 0.028 0.000 0.922 298 T HN 0.047 nan 8.240 nan 0.000 0.521 299 E N 2.824 123.007 120.200 -0.029 0.000 2.222 299 E HA 0.439 4.789 4.350 -0.000 0.000 0.272 299 E C -0.421 176.106 176.600 -0.120 0.000 0.982 299 E CA -0.704 55.663 56.400 -0.055 0.000 0.842 299 E CB 1.271 30.943 29.700 -0.047 0.000 1.144 299 E HN 0.594 nan 8.360 nan 0.000 0.397 300 D N -0.477 119.864 120.400 -0.097 0.000 2.564 300 D HA 0.048 4.688 4.640 -0.000 0.000 0.273 300 D C 0.794 176.987 176.300 -0.178 0.000 1.192 300 D CA -0.517 53.411 54.000 -0.120 0.000 1.080 300 D CB -0.059 40.738 40.800 -0.006 0.000 1.160 300 D HN 0.263 nan 8.370 nan 0.000 0.607 301 Y N -0.131 120.170 120.300 0.003 0.000 2.315 301 Y HA -0.145 4.405 4.550 -0.000 0.000 0.288 301 Y C 1.704 177.643 175.900 0.064 0.000 1.154 301 Y CA 1.704 59.812 58.100 0.013 0.000 1.229 301 Y CB -0.260 38.281 38.460 0.135 0.000 0.980 301 Y HN 0.341 nan 8.280 nan 0.000 0.540 302 D N -1.395 119.127 120.400 0.204 0.000 2.149 302 D HA -0.088 4.552 4.640 -0.000 0.000 0.201 302 D C 2.423 178.787 176.300 0.106 0.000 0.972 302 D CA 1.340 55.463 54.000 0.206 0.000 0.835 302 D CB -0.779 40.113 40.800 0.153 0.000 0.966 302 D HN 0.390 nan 8.370 nan 0.000 0.476 303 G N 0.803 109.617 108.800 0.023 0.000 2.408 303 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 303 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 303 G C 1.849 176.707 174.900 -0.069 0.000 1.150 303 G CA 0.557 45.653 45.100 -0.007 0.000 0.776 303 G HN 0.202 nan 8.290 nan 0.000 0.542 304 V N -0.087 119.702 119.914 -0.208 0.000 2.255 304 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 304 V C 2.466 178.267 176.094 -0.488 0.000 1.051 304 V CA 1.984 64.028 62.300 -0.426 0.000 1.018 304 V CB -0.714 30.691 31.823 -0.697 0.000 0.641 304 V HN 0.635 nan 8.190 nan 0.000 0.445 305 W N -0.138 121.212 121.300 0.083 0.000 2.402 305 W HA -0.097 4.563 4.660 -0.000 0.000 0.286 305 W C 2.498 179.024 176.519 0.012 0.000 1.221 305 W CA 0.940 58.307 57.345 0.035 0.000 1.257 305 W CB -0.284 29.200 29.460 0.039 0.000 1.120 305 W HN 0.187 nan 8.180 nan 0.000 0.551 306 E N 0.917 121.204 120.200 0.145 0.000 2.051 306 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 306 E C 2.342 178.963 176.600 0.035 0.000 0.991 306 E CA 2.250 58.703 56.400 0.090 0.000 0.799 306 E CB -0.485 29.260 29.700 0.075 0.000 0.748 306 E HN 0.121 nan 8.360 nan 0.000 0.449 307 S N -0.181 115.530 115.700 0.018 0.000 2.383 307 S HA -0.085 4.385 4.470 -0.000 0.000 0.227 307 S C 2.219 176.745 174.600 -0.123 0.000 1.026 307 S CA 1.153 59.350 58.200 -0.005 0.000 0.981 307 S CB -0.457 62.825 63.200 0.137 0.000 0.818 307 S HN 0.327 nan 8.310 nan 0.000 0.472 308 A N 2.179 124.971 122.820 -0.047 0.000 1.877 308 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 308 A C 2.266 179.791 177.584 -0.099 0.000 1.186 308 A CA 1.652 53.622 52.037 -0.111 0.000 0.620 308 A CB -0.646 18.242 19.000 -0.187 0.000 0.822 308 A HN 0.609 nan 8.150 nan 0.000 0.443 309 K N -0.210 120.167 120.400 -0.040 0.000 2.097 309 K HA 0.018 4.338 4.320 -0.000 0.000 0.205 309 K C 2.219 178.749 176.600 -0.116 0.000 1.050 309 K CA 1.029 57.293 56.287 -0.038 0.000 0.938 309 K CB -0.313 32.199 32.500 0.020 0.000 0.718 309 K HN 0.436 nan 8.250 nan 0.000 0.442 310 A N 1.843 124.580 122.820 -0.139 0.000 1.940 310 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 310 A C 1.825 179.223 177.584 -0.311 0.000 1.176 310 A CA 1.574 53.515 52.037 -0.161 0.000 0.631 310 A CB -0.487 18.439 19.000 -0.123 0.000 0.814 310 A HN 0.251 nan 8.150 nan 0.000 0.446 311 N N 0.063 118.437 118.700 -0.543 0.000 2.069 311 N HA -0.132 4.608 4.740 -0.000 0.000 0.191 311 N C 1.764 176.800 175.510 -0.790 0.000 1.031 311 N CA 1.782 54.277 53.050 -0.925 0.000 0.852 311 N CB -0.365 37.084 38.487 -1.731 0.000 1.018 311 N HN 0.563 nan 8.380 nan 0.000 0.423 312 I N 0.960 121.123 120.570 -0.678 0.000 2.179 312 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 312 I C 2.702 178.677 176.117 -0.237 0.000 1.088 312 I CA 0.916 61.843 61.300 -0.621 0.000 1.357 312 I CB -0.189 37.532 38.000 -0.465 0.000 1.051 312 I HN 0.084 nan 8.210 nan 0.000 0.409 313 R N 0.392 120.816 120.500 -0.126 0.000 2.083 313 R HA -0.195 4.145 4.340 -0.000 0.000 0.237 313 R C 2.433 178.764 176.300 0.052 0.000 1.137 313 R CA 1.592 57.689 56.100 -0.006 0.000 0.951 313 R CB -0.047 30.250 30.300 -0.006 0.000 0.851 313 R HN 0.173 nan 8.270 nan 0.000 0.434 314 M N -0.727 118.898 119.600 0.041 0.000 2.065 314 M HA -0.233 4.247 4.480 -0.000 0.000 0.259 314 M C 2.105 178.549 176.300 0.240 0.000 1.069 314 M CA 1.624 56.984 55.300 0.100 0.000 1.110 314 M CB -1.196 31.435 32.600 0.052 0.000 1.328 314 M HN 0.204 nan 8.290 nan 0.000 0.405 315 Y N 1.085 121.536 120.300 0.251 0.000 2.097 315 Y HA -0.217 4.333 4.550 -0.000 0.000 0.282 315 Y C 2.291 178.367 175.900 0.294 0.000 1.152 315 Y CA 1.819 60.144 58.100 0.375 0.000 1.136 315 Y CB -0.408 38.272 38.460 0.367 0.000 0.975 315 Y HN 0.105 nan 8.280 nan 0.000 0.498 316 L N -0.766 120.739 121.223 0.469 0.000 2.093 316 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 316 L C 2.364 179.361 176.870 0.212 0.000 1.085 316 L CA 1.086 56.140 54.840 0.357 0.000 0.755 316 L CB -0.629 41.609 42.059 0.299 0.000 0.904 316 L HN 0.287 nan 8.230 nan 0.000 0.435 317 L N -0.600 120.718 121.223 0.159 0.000 2.093 317 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 317 L C 2.478 179.419 176.870 0.119 0.000 1.085 317 L CA 1.071 55.978 54.840 0.112 0.000 0.755 317 L CB -0.378 41.725 42.059 0.074 0.000 0.904 317 L HN 0.272 nan 8.230 nan 0.000 0.435 318 L N -0.260 121.039 121.223 0.125 0.000 2.056 318 L HA -0.207 4.133 4.340 -0.000 0.000 0.207 318 L C 2.703 179.675 176.870 0.170 0.000 1.078 318 L CA 1.177 56.122 54.840 0.174 0.000 0.749 318 L CB -0.487 41.663 42.059 0.153 0.000 0.901 318 L HN 0.249 nan 8.230 nan 0.000 0.433 319 K N 0.686 121.136 120.400 0.082 0.000 2.009 319 K HA -0.286 4.034 4.320 -0.000 0.000 0.210 319 K C 2.082 178.761 176.600 0.132 0.000 1.049 319 K CA 2.040 58.376 56.287 0.081 0.000 0.929 319 K CB -0.103 32.484 32.500 0.146 0.000 0.714 319 K HN 0.284 nan 8.250 nan 0.000 0.440 320 E N 0.377 120.666 120.200 0.147 0.000 2.085 320 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 320 E C 1.981 178.683 176.600 0.171 0.000 0.994 320 E CA 1.421 57.906 56.400 0.141 0.000 0.801 320 E CB 0.071 29.848 29.700 0.127 0.000 0.743 320 E HN 0.305 nan 8.360 nan 0.000 0.453 321 R N -0.059 120.571 120.500 0.216 0.000 2.115 321 R HA 0.036 4.376 4.340 -0.000 0.000 0.226 321 R C 2.414 178.971 176.300 0.428 0.000 1.100 321 R CA 0.962 57.240 56.100 0.297 0.000 0.980 321 R CB -0.202 30.221 30.300 0.204 0.000 0.875 321 R HN 0.179 nan 8.270 nan 0.000 0.445 322 A N 1.450 124.502 122.820 0.387 0.000 1.933 322 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 322 A C 1.838 179.531 177.584 0.183 0.000 1.175 322 A CA 1.348 53.494 52.037 0.181 0.000 0.628 322 A CB -0.193 18.770 19.000 -0.063 0.000 0.814 322 A HN 0.170 nan 8.150 nan 0.000 0.444 323 K N -0.363 120.119 120.400 0.136 0.000 2.025 323 K HA 0.017 4.337 4.320 -0.000 0.000 0.207 323 K C 2.336 178.978 176.600 0.070 0.000 1.049 323 K CA 1.036 57.374 56.287 0.085 0.000 0.933 323 K CB -0.317 32.228 32.500 0.075 0.000 0.714 323 K HN 0.413 nan 8.250 nan 0.000 0.438 324 A N 1.137 124.023 122.820 0.111 0.000 1.908 324 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 324 A C 2.010 179.510 177.584 -0.140 0.000 1.181 324 A CA 1.414 53.504 52.037 0.089 0.000 0.627 324 A CB -0.761 18.386 19.000 0.244 0.000 0.818 324 A HN 0.403 nan 8.150 nan 0.000 0.445 325 F N 0.782 120.495 119.950 -0.395 0.000 2.069 325 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 325 F C 2.308 177.919 175.800 -0.316 0.000 1.113 325 F CA 2.009 59.601 58.000 -0.681 0.000 1.214 325 F CB -0.195 38.697 39.000 -0.180 0.000 0.978 325 F HN 0.061 nan 8.300 nan 0.000 0.474 326 R N 0.641 120.922 120.500 -0.364 0.000 2.115 326 R HA 0.044 4.384 4.340 -0.000 0.000 0.230 326 R C 2.241 178.390 176.300 -0.252 0.000 1.111 326 R CA 1.065 56.928 56.100 -0.396 0.000 0.976 326 R CB -1.513 28.684 30.300 -0.173 0.000 0.870 326 R HN 0.438 nan 8.270 nan 0.000 0.445 327 A N 1.062 123.788 122.820 -0.158 0.000 2.167 327 A HA -0.066 4.254 4.320 -0.000 0.000 0.214 327 A C 0.480 178.022 177.584 -0.070 0.000 1.151 327 A CA 0.065 52.052 52.037 -0.083 0.000 0.735 327 A CB -0.159 18.826 19.000 -0.025 0.000 0.802 327 A HN 0.078 nan 8.150 nan 0.000 0.467 328 D N -0.046 120.292 120.400 -0.103 0.000 2.339 328 D HA 0.226 4.866 4.640 -0.000 0.000 0.256 328 D C -1.619 174.662 176.300 -0.033 0.000 1.214 328 D CA -2.226 51.767 54.000 -0.012 0.000 0.877 328 D CB 1.206 42.064 40.800 0.095 0.000 1.111 328 D HN 0.001 nan 8.370 nan 0.000 0.478 329 P HA -0.150 nan 4.420 nan 0.000 0.216 329 P C 0.769 178.072 177.300 0.005 0.000 1.150 329 P CA 1.195 64.293 63.100 -0.004 0.000 0.843 329 P CB 0.288 31.993 31.700 0.009 0.000 0.787 330 E N -0.777 119.443 120.200 0.033 0.000 2.152 330 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 330 E C 1.966 178.590 176.600 0.040 0.000 0.983 330 E CA 0.671 57.098 56.400 0.045 0.000 0.818 330 E CB -0.393 29.349 29.700 0.071 0.000 0.758 330 E HN 0.079 nan 8.360 nan 0.000 0.467 331 V N 1.569 121.491 119.914 0.013 0.000 2.307 331 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 331 V C 2.347 178.390 176.094 -0.085 0.000 1.045 331 V CA 1.472 63.736 62.300 -0.059 0.000 1.024 331 V CB -0.405 31.242 31.823 -0.293 0.000 0.651 331 V HN 0.210 nan 8.190 nan 0.000 0.449 332 Q N -0.041 119.703 119.800 -0.094 0.000 2.112 332 Q HA -0.269 4.071 4.340 -0.000 0.000 0.206 332 Q C 2.246 178.231 176.000 -0.024 0.000 0.987 332 Q CA 2.146 57.907 55.803 -0.070 0.000 0.858 332 Q CB -0.404 28.297 28.738 -0.063 0.000 0.905 332 Q HN 0.810 nan 8.270 nan 0.000 0.420 333 E N -0.270 119.925 120.200 -0.007 0.000 2.106 333 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 333 E C 1.784 178.399 176.600 0.025 0.000 0.984 333 E CA 0.862 57.267 56.400 0.009 0.000 0.806 333 E CB 0.056 29.765 29.700 0.014 0.000 0.750 333 E HN 0.279 nan 8.360 nan 0.000 0.458 334 A N 1.085 123.929 122.820 0.039 0.000 1.897 334 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 334 A C 2.188 179.824 177.584 0.087 0.000 1.181 334 A CA 0.797 52.878 52.037 0.072 0.000 0.620 334 A CB -0.579 18.484 19.000 0.105 0.000 0.821 334 A HN 0.297 nan 8.150 nan 0.000 0.443 335 L N -0.655 120.604 121.223 0.061 0.000 2.042 335 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 335 L C 3.100 180.016 176.870 0.078 0.000 1.076 335 L CA 1.167 56.051 54.840 0.073 0.000 0.749 335 L CB -0.517 41.550 42.059 0.013 0.000 0.893 335 L HN 0.454 nan 8.230 nan 0.000 0.432 336 A N -0.126 122.721 122.820 0.045 0.000 1.873 336 A HA -0.147 4.172 4.320 -0.000 0.000 0.215 336 A C 2.493 180.102 177.584 0.043 0.000 1.186 336 A CA 1.654 53.714 52.037 0.038 0.000 0.616 336 A CB -0.738 18.273 19.000 0.018 0.000 0.823 336 A HN 0.396 nan 8.150 nan 0.000 0.442 337 A N -0.826 122.016 122.820 0.036 0.000 2.015 337 A HA 0.005 4.325 4.320 -0.000 0.000 0.219 337 A C 2.212 179.811 177.584 0.025 0.000 1.163 337 A CA 1.822 53.864 52.037 0.010 0.000 0.646 337 A CB -0.523 18.477 19.000 -0.000 0.000 0.806 337 A HN 0.421 nan 8.150 nan 0.000 0.448 338 S N -0.866 114.900 115.700 0.110 0.000 2.558 338 S HA 0.099 4.569 4.470 -0.000 0.000 0.217 338 S C 0.474 175.269 174.600 0.325 0.000 0.975 338 S CA 0.369 58.702 58.200 0.221 0.000 0.912 338 S CB -0.079 63.369 63.200 0.413 0.000 0.776 338 S HN 0.613 nan 8.310 nan 0.000 0.526 339 K N 0.081 120.602 120.400 0.200 0.000 3.069 339 K HA -0.157 4.163 4.320 -0.000 0.000 0.267 339 K C 0.747 177.460 176.600 0.188 0.000 1.082 339 K CA 0.365 56.761 56.287 0.182 0.000 0.782 339 K CB -2.323 30.312 32.500 0.225 0.000 1.230 339 K HN 0.199 nan 8.250 nan 0.000 0.488 340 V N -0.130 119.892 119.914 0.180 0.000 2.287 340 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 340 V C 2.489 178.633 176.094 0.082 0.000 1.053 340 V CA 2.515 64.894 62.300 0.132 0.000 1.027 340 V CB -0.509 31.384 31.823 0.116 0.000 0.646 340 V HN 0.671 nan 8.190 nan 0.000 0.447 341 A N -0.804 122.057 122.820 0.068 0.000 2.119 341 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 341 A C 2.193 179.807 177.584 0.049 0.000 1.153 341 A CA 1.283 53.348 52.037 0.046 0.000 0.692 341 A CB -0.463 18.556 19.000 0.032 0.000 0.799 341 A HN 0.643 nan 8.150 nan 0.000 0.458 342 E N -0.547 119.692 120.200 0.066 0.000 2.347 342 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 342 E C 1.596 178.233 176.600 0.060 0.000 1.008 342 E CA 0.549 56.987 56.400 0.064 0.000 0.852 342 E CB -0.119 29.630 29.700 0.082 0.000 0.783 342 E HN 0.486 nan 8.360 nan 0.000 0.505 343 L N 0.838 122.097 121.223 0.060 0.000 2.291 343 L HA -0.046 4.294 4.340 -0.000 0.000 0.214 343 L C 1.580 178.468 176.870 0.029 0.000 1.120 343 L CA 1.505 56.369 54.840 0.041 0.000 0.799 343 L CB 0.065 42.141 42.059 0.029 0.000 0.925 343 L HN -0.074 nan 8.230 nan 0.000 0.446 344 K N -1.250 119.169 120.400 0.031 0.000 2.366 344 K HA 0.063 4.383 4.320 -0.000 0.000 0.198 344 K C 0.397 177.016 176.600 0.030 0.000 1.044 344 K CA 0.412 56.717 56.287 0.030 0.000 0.973 344 K CB -0.098 32.419 32.500 0.028 0.000 0.767 344 K HN 0.225 nan 8.250 nan 0.000 0.475 345 T N 3.463 118.036 114.554 0.031 0.000 2.794 345 T HA 0.170 4.520 4.350 -0.000 0.000 0.296 345 T C -2.382 172.335 174.700 0.028 0.000 0.949 345 T CA -1.353 60.764 62.100 0.028 0.000 1.101 345 T CB 0.989 69.874 68.868 0.029 0.000 0.905 345 T HN -0.075 nan 8.240 nan 0.000 0.516 346 P HA 0.071 nan 4.420 nan 0.000 0.266 346 P C 1.003 178.316 177.300 0.022 0.000 1.193 346 P CA 0.009 63.124 63.100 0.025 0.000 0.770 346 P CB 0.387 32.100 31.700 0.022 0.000 0.836 347 T N 1.167 115.733 114.554 0.020 0.000 2.777 347 T HA -0.036 4.314 4.350 -0.000 0.000 0.266 347 T C 0.858 175.565 174.700 0.012 0.000 1.040 347 T CA 1.051 63.161 62.100 0.016 0.000 1.141 347 T CB -0.336 68.539 68.868 0.012 0.000 0.868 347 T HN 0.226 nan 8.240 nan 0.000 0.444 348 L N 1.886 123.117 121.223 0.012 0.000 2.357 348 L HA 0.365 4.705 4.340 -0.000 0.000 0.273 348 L C 0.361 177.235 176.870 0.007 0.000 1.080 348 L CA -1.015 53.830 54.840 0.008 0.000 0.803 348 L CB 0.552 42.615 42.059 0.007 0.000 1.174 348 L HN 0.040 nan 8.230 nan 0.000 0.443 349 N N 1.917 120.619 118.700 0.003 0.000 2.482 349 N HA 0.198 4.937 4.740 -0.000 0.000 0.260 349 N C -2.372 173.138 175.510 -0.001 0.000 1.236 349 N CA -1.196 51.856 53.050 0.003 0.000 0.938 349 N CB 0.382 38.869 38.487 0.001 0.000 1.128 349 N HN 0.282 nan 8.380 nan 0.000 0.448 350 P HA 0.046 nan 4.420 nan 0.000 0.262 350 P C 0.816 178.111 177.300 -0.010 0.000 1.182 350 P CA 0.632 63.730 63.100 -0.003 0.000 0.761 350 P CB 0.257 31.956 31.700 -0.001 0.000 0.795 351 G N 1.622 110.414 108.800 -0.014 0.000 2.205 351 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.261 351 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.261 351 G C 0.217 175.096 174.900 -0.035 0.000 0.980 351 G CA -0.125 44.961 45.100 -0.023 0.000 0.632 351 G HN 0.597 nan 8.290 nan 0.000 0.533 352 E N 0.578 120.760 120.200 -0.031 0.000 2.331 352 E HA 0.536 4.886 4.350 -0.000 0.000 0.272 352 E C 0.835 177.401 176.600 -0.057 0.000 1.036 352 E CA 0.336 56.710 56.400 -0.044 0.000 0.864 352 E CB 0.652 30.337 29.700 -0.025 0.000 1.035 352 E HN 0.450 nan 8.360 nan 0.000 0.408 353 G N 1.342 110.079 108.800 -0.105 0.000 3.105 353 G HA2 0.131 4.091 3.960 -0.000 0.000 0.277 353 G HA3 0.131 4.091 3.960 -0.000 0.000 0.277 353 G C -0.065 174.736 174.900 -0.165 0.000 1.375 353 G CA -0.332 44.679 45.100 -0.147 0.000 0.962 353 G HN 0.708 nan 8.290 nan 0.000 0.541 354 Y N -1.140 119.152 120.300 -0.015 0.000 2.256 354 Y HA 0.112 4.662 4.550 -0.000 0.000 0.288 354 Y C 2.600 178.487 175.900 -0.022 0.000 1.155 354 Y CA 1.500 59.587 58.100 -0.022 0.000 1.203 354 Y CB -0.960 37.484 38.460 -0.026 0.000 0.980 354 Y HN 0.376 nan 8.280 nan 0.000 0.530 355 A N 0.958 123.481 122.820 -0.496 0.000 1.877 355 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 355 A C 1.971 179.498 177.584 -0.095 0.000 1.186 355 A CA 1.991 53.894 52.037 -0.225 0.000 0.620 355 A CB -0.709 18.085 19.000 -0.344 0.000 0.822 355 A HN 0.498 nan 8.150 nan 0.000 0.443 356 E N -0.568 119.562 120.200 -0.117 0.000 2.106 356 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 356 E C 1.852 178.439 176.600 -0.023 0.000 0.984 356 E CA 0.910 57.275 56.400 -0.058 0.000 0.806 356 E CB -0.344 29.320 29.700 -0.060 0.000 0.750 356 E HN 0.492 nan 8.360 nan 0.000 0.458 357 L N 0.229 121.443 121.223 -0.014 0.000 2.056 357 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 357 L C 1.845 178.727 176.870 0.019 0.000 1.078 357 L CA 1.470 56.315 54.840 0.009 0.000 0.749 357 L CB -0.256 41.814 42.059 0.019 0.000 0.901 357 L HN 0.147 nan 8.230 nan 0.000 0.433 358 L N -0.647 120.595 121.223 0.032 0.000 2.191 358 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 358 L C 2.447 179.334 176.870 0.029 0.000 1.103 358 L CA 1.015 55.873 54.840 0.029 0.000 0.769 358 L CB -0.702 41.392 42.059 0.059 0.000 0.908 358 L HN 0.382 nan 8.230 nan 0.000 0.438 359 A N -1.486 121.349 122.820 0.024 0.000 2.123 359 A HA -0.108 4.212 4.320 -0.000 0.000 0.214 359 A C 0.870 178.473 177.584 0.032 0.000 1.152 359 A CA 0.305 52.356 52.037 0.024 0.000 0.728 359 A CB -0.267 18.738 19.000 0.010 0.000 0.814 359 A HN 0.253 nan 8.150 nan 0.000 0.464 360 D N 0.184 120.605 120.400 0.035 0.000 2.402 360 D HA 0.185 4.825 4.640 -0.000 0.000 0.235 360 D C 1.161 177.504 176.300 0.072 0.000 1.226 360 D CA -0.146 53.880 54.000 0.044 0.000 0.918 360 D CB 0.194 41.013 40.800 0.032 0.000 1.043 360 D HN 0.252 nan 8.370 nan 0.000 0.506 361 R N 1.298 121.843 120.500 0.075 0.000 2.152 361 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 361 R C 2.061 178.428 176.300 0.112 0.000 1.117 361 R CA 1.302 57.461 56.100 0.099 0.000 0.981 361 R CB -0.052 30.293 30.300 0.076 0.000 0.870 361 R HN 0.448 nan 8.270 nan 0.000 0.451 362 S N 0.148 115.904 115.700 0.094 0.000 2.474 362 S HA -0.033 4.437 4.470 -0.000 0.000 0.235 362 S C 1.898 176.579 174.600 0.134 0.000 0.997 362 S CA 0.893 59.163 58.200 0.117 0.000 0.949 362 S CB 0.179 63.435 63.200 0.094 0.000 0.766 362 S HN 0.330 nan 8.310 nan 0.000 0.517 363 A N -0.989 121.880 122.820 0.081 0.000 2.218 363 A HA 0.547 4.867 4.320 -0.000 0.000 0.209 363 A C 1.232 178.876 177.584 0.099 0.000 1.168 363 A CA 0.256 52.286 52.037 -0.012 0.000 0.804 363 A CB -0.320 18.683 19.000 0.004 0.000 0.834 363 A HN 0.642 nan 8.150 nan 0.000 0.482 364 F N -1.693 118.265 119.950 0.012 0.000 1.819 364 F HA 0.185 4.712 4.527 -0.000 0.000 0.232 364 F C 1.377 177.235 175.800 0.096 0.000 1.257 364 F CA 0.534 58.560 58.000 0.044 0.000 1.283 364 F CB -0.358 38.648 39.000 0.011 0.000 1.979 364 F HN 0.040 nan 8.300 nan 0.000 0.161 365 E N 0.841 121.149 120.200 0.180 0.000 2.086 365 E HA -0.195 4.155 4.350 -0.000 0.000 0.200 365 E C 0.615 177.211 176.600 -0.008 0.000 1.012 365 E CA 2.082 58.513 56.400 0.051 0.000 0.812 365 E CB -0.235 29.544 29.700 0.130 0.000 0.743 365 E HN 0.356 nan 8.360 nan 0.000 0.453 366 D N -1.155 119.274 120.400 0.048 0.000 2.463 366 D HA 0.012 4.652 4.640 -0.000 0.000 0.224 366 D C -0.720 175.623 176.300 0.071 0.000 1.174 366 D CA -0.204 53.818 54.000 0.037 0.000 0.829 366 D CB -0.135 40.693 40.800 0.046 0.000 0.993 366 D HN 0.133 nan 8.370 nan 0.000 0.497 367 Y N 1.771 122.023 120.300 -0.080 0.000 2.335 367 Y HA 0.194 4.744 4.550 -0.000 0.000 0.331 367 Y C 0.162 176.013 175.900 -0.081 0.000 1.094 367 Y CA -0.726 57.336 58.100 -0.064 0.000 1.253 367 Y CB 0.857 39.284 38.460 -0.054 0.000 1.203 367 Y HN -0.263 nan 8.280 nan 0.000 0.508 368 D N 5.295 125.369 120.400 -0.543 0.000 2.522 368 D HA 0.253 4.893 4.640 -0.000 0.000 0.218 368 D C 0.769 176.697 176.300 -0.620 0.000 1.149 368 D CA 0.394 54.131 54.000 -0.439 0.000 0.981 368 D CB 0.524 41.145 40.800 -0.297 0.000 1.041 368 D HN 0.785 nan 8.370 nan 0.000 0.518 369 A N 3.224 125.776 122.820 -0.447 0.000 1.940 369 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 369 A C 1.756 179.243 177.584 -0.161 0.000 1.176 369 A CA 1.244 53.135 52.037 -0.243 0.000 0.631 369 A CB -0.048 18.956 19.000 0.006 0.000 0.814 369 A HN 0.407 nan 8.150 nan 0.000 0.446 370 D N 0.167 120.480 120.400 -0.144 0.000 2.117 370 D HA -0.040 4.600 4.640 -0.000 0.000 0.197 370 D C 2.206 178.441 176.300 -0.108 0.000 0.987 370 D CA 1.570 55.513 54.000 -0.096 0.000 0.829 370 D CB -0.485 40.269 40.800 -0.078 0.000 0.961 370 D HN 0.437 nan 8.370 nan 0.000 0.460 371 A N 0.593 123.323 122.820 -0.150 0.000 1.930 371 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 371 A C 2.490 179.994 177.584 -0.133 0.000 1.175 371 A CA 1.042 52.999 52.037 -0.133 0.000 0.627 371 A CB -0.621 18.294 19.000 -0.142 0.000 0.815 371 A HN 0.141 nan 8.150 nan 0.000 0.443 372 V N 0.012 119.823 119.914 -0.171 0.000 2.343 372 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 372 V C 2.767 178.826 176.094 -0.059 0.000 1.051 372 V CA 1.852 64.083 62.300 -0.115 0.000 1.036 372 V CB -1.516 30.256 31.823 -0.085 0.000 0.654 372 V HN 0.587 nan 8.190 nan 0.000 0.451 373 G N -0.517 108.264 108.800 -0.031 0.000 2.498 373 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.219 373 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.219 373 G C 1.541 176.434 174.900 -0.011 0.000 1.119 373 G CA 0.896 46.003 45.100 0.013 0.000 0.766 373 G HN 0.624 nan 8.290 nan 0.000 0.552 374 A N -0.141 122.650 122.820 -0.047 0.000 2.132 374 A HA 0.282 4.602 4.320 -0.000 0.000 0.213 374 A C 1.282 178.818 177.584 -0.080 0.000 1.154 374 A CA 0.217 52.223 52.037 -0.052 0.000 0.753 374 A CB 0.093 19.058 19.000 -0.057 0.000 0.826 374 A HN 0.332 nan 8.150 nan 0.000 0.469 375 K N 0.721 121.045 120.400 -0.127 0.000 2.276 375 K HA 0.420 4.740 4.320 -0.000 0.000 0.283 375 K C 0.407 176.846 176.600 -0.268 0.000 1.044 375 K CA 0.022 56.191 56.287 -0.197 0.000 0.944 375 K CB 1.091 33.440 32.500 -0.252 0.000 1.012 375 K HN 0.239 nan 8.250 nan 0.000 0.472 376 G N 1.091 109.753 108.800 -0.231 0.000 2.507 376 G HA2 0.226 4.186 3.960 -0.000 0.000 0.271 376 G HA3 0.226 4.186 3.960 -0.000 0.000 0.271 376 G C -0.187 174.478 174.900 -0.391 0.000 1.189 376 G CA -0.547 44.431 45.100 -0.204 0.000 0.859 376 G HN 0.558 nan 8.290 nan 0.000 0.542 377 F N 0.263 119.973 119.950 -0.400 0.000 2.749 377 F HA 0.250 4.777 4.527 -0.000 0.000 0.300 377 F C 2.130 177.568 175.800 -0.602 0.000 1.103 377 F CA 0.555 58.133 58.000 -0.703 0.000 1.342 377 F CB 0.532 38.625 39.000 -1.511 0.000 1.098 377 F HN 0.698 nan 8.300 nan 0.000 0.586 378 G N 0.155 108.835 108.800 -0.199 0.000 2.221 378 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.265 378 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.265 378 G C 0.756 175.720 174.900 0.107 0.000 1.041 378 G CA 0.401 45.478 45.100 -0.037 0.000 0.807 378 G HN 0.261 nan 8.290 nan 0.000 0.502 379 F N -0.112 119.920 119.950 0.136 0.000 2.206 379 F HA 0.022 4.549 4.527 -0.000 0.000 0.298 379 F C 2.736 178.587 175.800 0.085 0.000 1.090 379 F CA 1.026 59.090 58.000 0.105 0.000 1.323 379 F CB -0.916 38.134 39.000 0.082 0.000 1.028 379 F HN 0.188 nan 8.300 nan 0.000 0.492 380 V N 0.375 120.442 119.914 0.256 0.000 2.295 380 V HA -0.317 3.803 4.120 -0.000 0.000 0.246 380 V C 2.517 178.696 176.094 0.141 0.000 1.049 380 V CA 2.140 64.537 62.300 0.162 0.000 1.024 380 V CB -0.727 31.166 31.823 0.116 0.000 0.648 380 V HN 0.265 nan 8.190 nan 0.000 0.447 381 K N -0.128 120.351 120.400 0.132 0.000 2.063 381 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 381 K C 2.178 178.872 176.600 0.156 0.000 1.048 381 K CA 1.901 58.259 56.287 0.119 0.000 0.928 381 K CB -0.284 32.274 32.500 0.096 0.000 0.713 381 K HN 0.348 nan 8.250 nan 0.000 0.442 382 L N 1.824 123.166 121.223 0.197 0.000 2.046 382 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 382 L C 1.893 178.909 176.870 0.242 0.000 1.077 382 L CA 2.009 56.995 54.840 0.244 0.000 0.747 382 L CB -0.939 41.288 42.059 0.280 0.000 0.896 382 L HN 0.267 nan 8.230 nan 0.000 0.432 383 N N -0.807 118.003 118.700 0.184 0.000 2.084 383 N HA -0.278 4.462 4.740 -0.000 0.000 0.190 383 N C 1.956 177.530 175.510 0.106 0.000 1.030 383 N CA 1.598 54.723 53.050 0.124 0.000 0.849 383 N CB -0.257 38.285 38.487 0.093 0.000 1.012 383 N HN 0.492 nan 8.380 nan 0.000 0.423 384 Q N 0.304 120.168 119.800 0.106 0.000 2.096 384 Q HA -0.045 4.295 4.340 -0.000 0.000 0.204 384 Q C 1.965 178.028 176.000 0.106 0.000 0.982 384 Q CA 1.511 57.362 55.803 0.081 0.000 0.850 384 Q CB -0.435 28.346 28.738 0.071 0.000 0.901 384 Q HN 0.529 nan 8.270 nan 0.000 0.422 385 L N -0.456 120.874 121.223 0.179 0.000 2.093 385 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 385 L C 2.396 179.488 176.870 0.371 0.000 1.085 385 L CA 0.929 55.936 54.840 0.278 0.000 0.755 385 L CB -0.769 41.496 42.059 0.343 0.000 0.904 385 L HN 0.327 nan 8.230 nan 0.000 0.435 386 A N 0.563 123.540 122.820 0.263 0.000 1.883 386 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 386 A C 2.206 179.758 177.584 -0.054 0.000 1.186 386 A CA 1.643 53.627 52.037 -0.088 0.000 0.624 386 A CB -0.681 18.186 19.000 -0.221 0.000 0.822 386 A HN 0.345 nan 8.150 nan 0.000 0.444 387 I N -0.433 120.109 120.570 -0.047 0.000 2.226 387 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 387 I C 2.454 178.495 176.117 -0.127 0.000 1.100 387 I CA 1.650 62.872 61.300 -0.130 0.000 1.374 387 I CB -0.608 37.351 38.000 -0.068 0.000 1.057 387 I HN 0.449 nan 8.210 nan 0.000 0.413 388 E N -0.149 120.022 120.200 -0.049 0.000 2.153 388 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 388 E C 2.114 178.631 176.600 -0.140 0.000 0.988 388 E CA 0.901 57.249 56.400 -0.086 0.000 0.811 388 E CB -0.132 29.528 29.700 -0.068 0.000 0.746 388 E HN 0.591 nan 8.360 nan 0.000 0.466 389 H N 0.167 119.218 119.070 -0.032 0.000 2.363 389 H HA -0.080 4.475 4.556 -0.000 0.000 0.301 389 H C 2.308 177.528 175.328 -0.180 0.000 1.074 389 H CA 0.972 57.020 56.048 -0.002 0.000 1.354 389 H CB -0.024 29.854 29.762 0.194 0.000 1.397 389 H HN 0.124 nan 8.280 nan 0.000 0.516 390 L N 1.104 122.112 121.223 -0.358 0.000 2.046 390 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 390 L C 2.055 178.748 176.870 -0.296 0.000 1.077 390 L CA 1.344 55.815 54.840 -0.615 0.000 0.747 390 L CB -0.599 40.865 42.059 -0.992 0.000 0.896 390 L HN 0.147 nan 8.230 nan 0.000 0.432 391 L N -0.333 120.764 121.223 -0.210 0.000 2.610 391 L HA 0.143 4.483 4.340 -0.000 0.000 0.232 391 L C 1.474 178.284 176.870 -0.100 0.000 1.149 391 L CA 0.613 55.370 54.840 -0.139 0.000 0.872 391 L CB -1.199 40.791 42.059 -0.114 0.000 0.992 391 L HN 0.595 nan 8.230 nan 0.000 0.447 392 G N 0.389 109.133 108.800 -0.093 0.000 2.198 392 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 392 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 392 G C 0.824 175.681 174.900 -0.072 0.000 1.025 392 G CA 0.428 45.494 45.100 -0.058 0.000 0.769 392 G HN 0.498 nan 8.290 nan 0.000 0.507 393 A N -0.905 121.855 122.820 -0.101 0.000 2.238 393 A HA 0.568 4.888 4.320 -0.000 0.000 0.210 393 A C 1.465 178.980 177.584 -0.115 0.000 1.179 393 A CA 1.238 53.220 52.037 -0.092 0.000 0.827 393 A CB 0.162 19.111 19.000 -0.085 0.000 0.856 393 A HN 0.669 nan 8.150 nan 0.000 0.488 394 R N 0.000 120.390 120.500 -0.183 0.000 2.786 394 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 394 R CA 0.000 55.963 56.100 -0.228 0.000 0.921 394 R CB 0.000 30.048 30.300 -0.420 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535