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 3e5p_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVVGWHRPTR LHIDTQAITE NVQKECQRLP EGTALFAVVK ANGYGHGAVE DATA SEQUENCE SAKAAKKGGA TGFCVALLDE AIELREAGVQ DPILILSVVD LAYVPLLIQY DATA SEQUENCE DLSVTVATQE WLEAALQQLT PESNTPLRVH LKVDTGMGRI GFLTPEETKQ DATA SEQUENCE AVRFVQSHKE FLWEGIFTHF STADEIDTSY FEKQAGRFKA VLAVLEELPR DATA SEQUENCE YVHVSNSATA LWHPDVPGNM IRYGVAMYGL NPSGNKLAPS YALKPALRLT DATA SEQUENCE SELIHVKRLA AGEGIGYGET YVTEAEEWIG TVPIGYADGW LRHLQGFTVL DATA SEQUENCE VNGKRCEIVG RVCMDQCMIR LAEEVPVGPV VTLVGKDGNE ENTLQMVAEK DATA SEQUENCE LETIHYEVAC TFSQRIPREY N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.309 55.300 0.016 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 V N 0.813 120.738 119.914 0.018 0.000 3.211 2 V HA 0.950 5.068 4.120 -0.003 0.000 0.319 2 V C -0.278 175.803 176.094 -0.021 0.000 1.096 2 V CA -0.522 61.796 62.300 0.031 0.000 1.029 2 V CB 1.744 33.602 31.823 0.058 0.000 1.137 2 V HN 1.185 nan 8.190 nan 0.000 0.453 3 V N -0.496 119.386 119.914 -0.054 0.000 2.459 3 V HA 0.778 4.896 4.120 -0.003 0.000 0.295 3 V C 0.764 176.669 176.094 -0.315 0.000 1.029 3 V CA -0.116 62.035 62.300 -0.248 0.000 0.874 3 V CB 1.105 32.685 31.823 -0.406 0.000 0.985 3 V HN 1.018 nan 8.190 nan 0.000 0.438 4 G N 4.381 113.004 108.800 -0.296 0.000 2.894 4 G HA2 -0.035 3.923 3.960 -0.003 0.000 0.265 4 G HA3 -0.035 3.923 3.960 -0.003 0.000 0.265 4 G C 0.297 175.062 174.900 -0.225 0.000 0.735 4 G CA 0.084 45.067 45.100 -0.195 0.000 2.064 4 G HN 0.993 nan 8.290 nan 0.000 0.590 5 W N -0.646 120.617 121.300 -0.062 0.000 2.355 5 W HA -0.049 4.610 4.660 -0.003 0.000 0.309 5 W C 1.837 178.209 176.519 -0.245 0.000 1.206 5 W CA 0.622 57.863 57.345 -0.174 0.000 1.284 5 W CB 0.025 29.341 29.460 -0.240 0.000 1.145 5 W HN 0.523 nan 8.180 nan 0.000 0.502 6 H N -0.859 118.327 119.070 0.194 0.000 2.669 6 H HA 0.193 4.747 4.556 -0.003 0.000 0.297 6 H C 0.231 175.585 175.328 0.044 0.000 1.071 6 H CA 0.355 56.466 56.048 0.105 0.000 1.182 6 H CB -0.220 29.590 29.762 0.079 0.000 1.343 6 H HN -0.136 nan 8.280 nan 0.000 0.582 7 R N 1.137 121.676 120.500 0.065 0.000 2.621 7 R HA 0.170 4.508 4.340 -0.003 0.000 0.292 7 R C -1.936 174.345 176.300 -0.032 0.000 0.969 7 R CA -2.097 54.007 56.100 0.008 0.000 0.887 7 R CB 1.375 31.657 30.300 -0.031 0.000 1.180 7 R HN 0.037 nan 8.270 nan 0.000 0.450 8 P HA -0.089 nan 4.420 nan 0.000 0.223 8 P C -0.128 177.121 177.300 -0.086 0.000 1.144 8 P CA 0.854 63.929 63.100 -0.042 0.000 0.783 8 P CB 0.097 31.780 31.700 -0.029 0.000 0.771 9 T N 1.514 115.992 114.554 -0.126 0.000 2.888 9 T HA 0.284 4.632 4.350 -0.003 0.000 0.301 9 T C 0.276 174.832 174.700 -0.240 0.000 1.001 9 T CA 0.292 62.280 62.100 -0.187 0.000 1.147 9 T CB 0.678 69.422 68.868 -0.206 0.000 0.931 9 T HN 0.095 nan 8.240 nan 0.000 0.541 10 R N 2.079 122.410 120.500 -0.281 0.000 2.629 10 R HA 0.516 4.854 4.340 -0.003 0.000 0.266 10 R C -1.852 174.145 176.300 -0.504 0.000 1.051 10 R CA -0.667 55.188 56.100 -0.409 0.000 0.895 10 R CB 1.214 31.260 30.300 -0.425 0.000 1.246 10 R HN 0.538 nan 8.270 nan 0.000 0.459 11 L N 4.007 124.900 121.223 -0.550 0.000 2.280 11 L HA 0.463 4.801 4.340 -0.003 0.000 0.287 11 L C -0.855 175.702 176.870 -0.521 0.000 1.023 11 L CA -0.656 53.905 54.840 -0.465 0.000 0.819 11 L CB 1.230 43.057 42.059 -0.386 0.000 1.212 11 L HN 0.693 nan 8.230 nan 0.000 0.420 12 H N 4.080 123.038 119.070 -0.187 0.000 2.519 12 H HA 0.415 4.969 4.556 -0.003 0.000 0.316 12 H C -0.733 174.527 175.328 -0.113 0.000 1.065 12 H CA -0.466 55.489 56.048 -0.155 0.000 1.264 12 H CB 1.127 30.835 29.762 -0.090 0.000 1.413 12 H HN 0.311 nan 8.280 nan 0.000 0.465 13 I N 2.864 123.396 120.570 -0.065 0.000 2.330 13 I HA 0.035 4.203 4.170 -0.003 0.000 0.286 13 I C 0.016 176.241 176.117 0.180 0.000 1.025 13 I CA -0.695 60.655 61.300 0.083 0.000 1.197 13 I CB 0.871 38.945 38.000 0.124 0.000 1.358 13 I HN 0.605 nan 8.210 nan 0.000 0.467 14 D N 4.779 125.283 120.400 0.173 0.000 2.383 14 D HA 0.038 4.676 4.640 -0.003 0.000 0.245 14 D C 1.136 177.533 176.300 0.161 0.000 1.263 14 D CA 0.355 54.442 54.000 0.146 0.000 0.936 14 D CB 0.790 41.653 40.800 0.105 0.000 1.053 14 D HN 0.523 nan 8.370 nan 0.000 0.507 15 T N 3.109 117.772 114.554 0.181 0.000 2.652 15 T HA -0.219 4.129 4.350 -0.003 0.000 0.267 15 T C 1.730 176.480 174.700 0.084 0.000 1.039 15 T CA 1.381 63.570 62.100 0.148 0.000 1.153 15 T CB 0.016 68.966 68.868 0.137 0.000 0.863 15 T HN 0.529 nan 8.240 nan 0.000 0.428 16 Q N 0.376 120.218 119.800 0.070 0.000 2.152 16 Q HA -0.158 4.180 4.340 -0.003 0.000 0.206 16 Q C 2.646 178.667 176.000 0.036 0.000 0.985 16 Q CA 1.461 57.290 55.803 0.043 0.000 0.863 16 Q CB -0.362 28.399 28.738 0.039 0.000 0.904 16 Q HN 0.575 nan 8.270 nan 0.000 0.422 17 A N 1.222 124.072 122.820 0.050 0.000 1.865 17 A HA -0.221 4.097 4.320 -0.003 0.000 0.217 17 A C 2.051 179.646 177.584 0.019 0.000 1.191 17 A CA 1.440 53.503 52.037 0.043 0.000 0.623 17 A CB -0.764 18.273 19.000 0.062 0.000 0.826 17 A HN 0.322 nan 8.150 nan 0.000 0.444 18 I N -0.441 120.134 120.570 0.008 0.000 2.118 18 I HA -0.293 3.875 4.170 -0.003 0.000 0.241 18 I C 2.672 178.761 176.117 -0.047 0.000 1.070 18 I CA 1.987 63.251 61.300 -0.061 0.000 1.327 18 I CB -0.938 37.020 38.000 -0.069 0.000 1.034 18 I HN 0.302 nan 8.210 nan 0.000 0.405 19 T N 0.219 114.762 114.554 -0.019 0.000 2.665 19 T HA -0.238 4.110 4.350 -0.003 0.000 0.268 19 T C 1.716 176.404 174.700 -0.020 0.000 1.035 19 T CA 1.796 63.885 62.100 -0.020 0.000 1.151 19 T CB -0.389 68.474 68.868 -0.007 0.000 0.862 19 T HN 0.437 nan 8.240 nan 0.000 0.438 20 E N 1.006 121.203 120.200 -0.005 0.000 2.051 20 E HA -0.128 4.220 4.350 -0.003 0.000 0.192 20 E C 2.420 179.023 176.600 0.005 0.000 0.991 20 E CA 1.007 57.405 56.400 -0.004 0.000 0.799 20 E CB -0.161 29.549 29.700 0.015 0.000 0.748 20 E HN 0.323 nan 8.360 nan 0.000 0.449 21 N N 0.397 119.124 118.700 0.044 0.000 2.104 21 N HA -0.138 4.600 4.740 -0.003 0.000 0.190 21 N C 1.875 177.464 175.510 0.131 0.000 1.024 21 N CA 0.887 54.018 53.050 0.135 0.000 0.853 21 N CB -0.316 38.218 38.487 0.077 0.000 1.008 21 N HN 0.016 nan 8.380 nan 0.000 0.424 22 V N 1.576 121.517 119.914 0.045 0.000 2.323 22 V HA -0.189 3.929 4.120 -0.003 0.000 0.244 22 V C 2.367 178.410 176.094 -0.086 0.000 1.041 22 V CA 1.404 63.715 62.300 0.019 0.000 1.025 22 V CB -0.481 31.327 31.823 -0.026 0.000 0.656 22 V HN 0.318 nan 8.190 nan 0.000 0.451 23 Q N -0.035 119.710 119.800 -0.092 0.000 2.077 23 Q HA -0.299 4.040 4.340 -0.003 0.000 0.206 23 Q C 2.316 178.198 176.000 -0.197 0.000 0.989 23 Q CA 1.958 57.687 55.803 -0.123 0.000 0.853 23 Q CB -0.268 28.414 28.738 -0.094 0.000 0.907 23 Q HN 0.597 nan 8.270 nan 0.000 0.418 24 K N 0.258 120.497 120.400 -0.269 0.000 2.147 24 K HA -0.159 4.159 4.320 -0.003 0.000 0.205 24 K C 2.055 178.274 176.600 -0.636 0.000 1.049 24 K CA 0.931 56.926 56.287 -0.488 0.000 0.936 24 K CB 0.039 32.123 32.500 -0.694 0.000 0.722 24 K HN 0.092 nan 8.250 nan 0.000 0.446 25 E N 0.577 120.460 120.200 -0.528 0.000 2.072 25 E HA -0.113 4.235 4.350 -0.003 0.000 0.190 25 E C 2.045 178.450 176.600 -0.325 0.000 0.982 25 E CA 0.755 56.904 56.400 -0.418 0.000 0.803 25 E CB -0.237 29.187 29.700 -0.460 0.000 0.755 25 E HN 0.257 nan 8.360 nan 0.000 0.453 26 C N 1.083 120.217 119.300 -0.276 0.000 2.403 26 C HA -0.141 4.317 4.460 -0.003 0.000 0.277 26 C C 2.631 177.522 174.990 -0.165 0.000 1.248 26 C CA 0.867 59.765 59.018 -0.200 0.000 1.762 26 C CB -0.863 26.782 27.740 -0.158 0.000 2.014 26 C HN 0.501 nan 8.230 nan 0.000 0.486 27 Q N 0.139 119.830 119.800 -0.181 0.000 2.226 27 Q HA -0.171 4.167 4.340 -0.003 0.000 0.204 27 Q C 2.120 178.044 176.000 -0.128 0.000 0.975 27 Q CA 1.214 56.930 55.803 -0.144 0.000 0.866 27 Q CB -0.213 28.433 28.738 -0.154 0.000 0.915 27 Q HN 0.791 nan 8.270 nan 0.000 0.440 28 R N 0.291 120.700 120.500 -0.152 0.000 2.317 28 R HA 0.132 4.471 4.340 -0.003 0.000 0.208 28 R C -0.036 176.217 176.300 -0.078 0.000 0.914 28 R CA -0.058 55.980 56.100 -0.103 0.000 1.060 28 R CB -0.249 29.994 30.300 -0.094 0.000 1.015 28 R HN -0.006 nan 8.270 nan 0.000 0.498 29 L N -1.943 119.226 121.223 -0.090 0.000 2.331 29 L HA 0.718 5.056 4.340 -0.003 0.000 0.275 29 L C -2.648 174.196 176.870 -0.044 0.000 1.022 29 L CA -3.112 51.690 54.840 -0.063 0.000 0.812 29 L CB 0.175 42.184 42.059 -0.082 0.000 1.257 29 L HN -0.243 nan 8.230 nan 0.000 0.435 30 P HA -0.015 nan 4.420 nan 0.000 0.270 30 P C 0.142 177.434 177.300 -0.015 0.000 1.216 30 P CA 0.052 63.145 63.100 -0.012 0.000 0.788 30 P CB 0.529 32.231 31.700 0.004 0.000 0.883 31 E N -0.115 120.079 120.200 -0.011 0.000 2.482 31 E HA 0.031 4.379 4.350 -0.003 0.000 0.196 31 E C 1.711 178.310 176.600 -0.001 0.000 1.047 31 E CA 0.865 57.259 56.400 -0.011 0.000 0.869 31 E CB -0.700 28.993 29.700 -0.011 0.000 0.836 31 E HN 0.598 nan 8.360 nan 0.000 0.520 32 G N -0.828 107.975 108.800 0.006 0.000 3.337 32 G HA2 0.039 3.997 3.960 -0.003 0.000 0.246 32 G HA3 0.039 3.997 3.960 -0.003 0.000 0.246 32 G C 0.028 174.946 174.900 0.029 0.000 1.131 32 G CA -0.166 44.942 45.100 0.014 0.000 0.773 32 G HN 0.045 nan 8.290 nan 0.000 0.544 33 T N 1.264 115.832 114.554 0.023 0.000 2.770 33 T HA 0.641 4.989 4.350 -0.003 0.000 0.283 33 T C 0.190 174.909 174.700 0.032 0.000 0.988 33 T CA -0.253 61.866 62.100 0.032 0.000 0.957 33 T CB 1.831 70.708 68.868 0.016 0.000 0.930 33 T HN 0.276 nan 8.240 nan 0.000 0.443 34 A N 3.529 126.391 122.820 0.072 0.000 2.302 34 A HA 0.711 5.029 4.320 -0.003 0.000 0.285 34 A C -0.436 177.189 177.584 0.068 0.000 1.105 34 A CA -0.635 51.465 52.037 0.105 0.000 0.816 34 A CB 0.412 19.565 19.000 0.256 0.000 1.067 34 A HN 0.669 nan 8.150 nan 0.000 0.489 35 L N 2.596 123.852 121.223 0.054 0.000 2.294 35 L HA 0.575 4.913 4.340 -0.003 0.000 0.283 35 L C -1.762 175.134 176.870 0.044 0.000 1.015 35 L CA -0.365 54.473 54.840 -0.003 0.000 0.831 35 L CB 0.338 42.325 42.059 -0.120 0.000 1.217 35 L HN 0.570 nan 8.230 nan 0.000 0.420 36 F N 3.404 123.210 119.950 -0.239 0.000 2.415 36 F HA 0.577 5.102 4.527 -0.003 0.000 0.348 36 F C 0.763 176.439 175.800 -0.206 0.000 1.119 36 F CA -0.790 57.027 58.000 -0.306 0.000 1.069 36 F CB 1.802 40.601 39.000 -0.335 0.000 1.124 36 F HN 0.591 nan 8.300 nan 0.000 0.472 37 A N 3.959 126.636 122.820 -0.238 0.000 2.302 37 A HA 0.506 4.824 4.320 -0.003 0.000 0.295 37 A C -0.654 176.978 177.584 0.080 0.000 1.235 37 A CA -0.566 51.421 52.037 -0.082 0.000 0.876 37 A CB 0.493 19.409 19.000 -0.140 0.000 1.133 37 A HN 0.631 nan 8.150 nan 0.000 0.533 38 V N 5.534 125.526 119.914 0.130 0.000 2.389 38 V HA 0.415 4.533 4.120 -0.003 0.000 0.264 38 V C 0.395 176.679 176.094 0.317 0.000 1.049 38 V CA 0.220 62.657 62.300 0.229 0.000 0.932 38 V CB 1.036 33.014 31.823 0.259 0.000 1.011 38 V HN 1.168 nan 8.190 nan 0.000 0.475 39 V N 4.513 124.628 119.914 0.335 0.000 2.887 39 V HA 0.413 4.531 4.120 -0.003 0.000 0.370 39 V C 0.612 176.893 176.094 0.312 0.000 1.322 39 V CA -0.472 62.050 62.300 0.370 0.000 1.267 39 V CB -0.820 31.159 31.823 0.261 0.000 1.344 39 V HN 0.919 nan 8.190 nan 0.000 0.573 40 K N 0.731 121.318 120.400 0.312 0.000 2.156 40 K HA 0.620 4.938 4.320 -0.003 0.000 0.242 40 K C 0.798 177.440 176.600 0.070 0.000 1.033 40 K CA 0.166 56.534 56.287 0.135 0.000 0.878 40 K CB 0.172 32.710 32.500 0.064 0.000 1.057 40 K HN 1.239 nan 8.250 nan 0.000 0.505 41 A N 1.322 124.140 122.820 -0.004 0.000 2.511 41 A HA -0.257 4.061 4.320 -0.003 0.000 0.297 41 A C 0.281 177.885 177.584 0.033 0.000 1.476 41 A CA 1.111 53.129 52.037 -0.030 0.000 0.757 41 A CB -2.415 16.504 19.000 -0.134 0.000 1.072 41 A HN 1.000 nan 8.150 nan 0.000 0.413 42 N N -1.890 116.848 118.700 0.064 0.000 2.714 42 N HA 0.005 4.743 4.740 -0.003 0.000 0.253 42 N C 0.995 176.600 175.510 0.158 0.000 1.024 42 N CA 2.484 55.590 53.050 0.093 0.000 0.726 42 N CB -1.375 37.156 38.487 0.074 0.000 0.908 42 N HN 2.432 nan 8.380 nan 0.000 0.542 43 G N 1.174 110.107 108.800 0.222 0.000 2.350 43 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.298 43 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.298 43 G C 0.123 175.141 174.900 0.197 0.000 1.037 43 G CA 0.421 45.705 45.100 0.307 0.000 1.074 43 G HN 0.875 nan 8.290 nan 0.000 0.511 44 Y N -2.347 117.890 120.300 -0.106 0.000 3.225 44 Y HA -0.190 4.358 4.550 -0.003 0.000 0.211 44 Y C 2.153 178.035 175.900 -0.030 0.000 1.223 44 Y CA 1.971 59.977 58.100 -0.157 0.000 1.284 44 Y CB -1.655 36.517 38.460 -0.479 0.000 1.367 44 Y HN 2.093 nan 8.280 nan 0.000 0.566 45 G N -1.878 107.001 108.800 0.133 0.000 2.179 45 G HA2 -0.410 3.548 3.960 -0.003 0.000 0.260 45 G HA3 -0.410 3.548 3.960 -0.003 0.000 0.260 45 G C 0.605 175.541 174.900 0.060 0.000 0.977 45 G CA 0.657 45.800 45.100 0.072 0.000 0.641 45 G HN 0.629 nan 8.290 nan 0.000 0.533 46 H N 0.158 119.249 119.070 0.034 0.000 2.562 46 H HA 0.468 5.022 4.556 -0.003 0.000 0.267 46 H C 1.561 177.045 175.328 0.260 0.000 0.959 46 H CA 1.312 57.437 56.048 0.128 0.000 1.204 46 H CB 0.680 30.517 29.762 0.125 0.000 1.430 46 H HN 1.499 nan 8.280 nan 0.000 0.545 47 G N 0.130 109.114 108.800 0.308 0.000 3.448 47 G HA2 0.102 4.060 3.960 -0.003 0.000 0.685 47 G HA3 0.102 4.060 3.960 -0.003 0.000 0.685 47 G C 0.764 175.760 174.900 0.159 0.000 1.151 47 G CA -0.162 45.081 45.100 0.238 0.000 1.023 47 G HN 0.469 nan 8.290 nan 0.000 0.499 48 A N 2.437 125.321 122.820 0.108 0.000 1.842 48 A HA 0.090 4.408 4.320 -0.003 0.000 0.217 48 A C 2.736 180.316 177.584 -0.007 0.000 1.206 48 A CA 3.269 55.350 52.037 0.072 0.000 0.630 48 A CB -0.860 18.161 19.000 0.035 0.000 0.839 48 A HN 1.734 nan 8.150 nan 0.000 0.447 49 V N 1.572 121.448 119.914 -0.064 0.000 2.233 49 V HA -0.376 3.742 4.120 -0.003 0.000 0.252 49 V C 2.680 178.694 176.094 -0.133 0.000 1.063 49 V CA 2.606 64.833 62.300 -0.122 0.000 1.032 49 V CB -1.225 30.529 31.823 -0.115 0.000 0.645 49 V HN 0.801 nan 8.190 nan 0.000 0.446 50 E N 0.449 120.537 120.200 -0.188 0.000 2.051 50 E HA -0.191 4.157 4.350 -0.003 0.000 0.192 50 E C 2.259 178.811 176.600 -0.080 0.000 0.991 50 E CA 1.756 58.002 56.400 -0.257 0.000 0.799 50 E CB -0.762 28.513 29.700 -0.708 0.000 0.748 50 E HN 0.583 nan 8.360 nan 0.000 0.449 51 S N 1.579 117.294 115.700 0.024 0.000 2.382 51 S HA -0.080 4.388 4.470 -0.003 0.000 0.228 51 S C 2.188 176.840 174.600 0.086 0.000 1.027 51 S CA 1.181 59.447 58.200 0.109 0.000 0.991 51 S CB -0.315 63.039 63.200 0.257 0.000 0.823 51 S HN 0.510 nan 8.310 nan 0.000 0.469 52 A N 1.944 124.803 122.820 0.065 0.000 1.877 52 A HA -0.119 4.199 4.320 -0.003 0.000 0.216 52 A C 2.067 179.736 177.584 0.141 0.000 1.186 52 A CA 1.399 53.500 52.037 0.106 0.000 0.620 52 A CB -0.408 18.420 19.000 -0.288 0.000 0.822 52 A HN 0.436 nan 8.150 nan 0.000 0.443 53 K N -0.409 119.997 120.400 0.009 0.000 2.148 53 K HA 0.012 4.330 4.320 -0.003 0.000 0.204 53 K C 2.258 178.876 176.600 0.031 0.000 1.050 53 K CA 0.970 57.265 56.287 0.014 0.000 0.942 53 K CB -0.254 32.221 32.500 -0.041 0.000 0.724 53 K HN 0.442 nan 8.250 nan 0.000 0.446 54 A N 1.557 124.390 122.820 0.022 0.000 1.897 54 A HA -0.026 4.292 4.320 -0.003 0.000 0.215 54 A C 2.372 179.962 177.584 0.010 0.000 1.181 54 A CA 1.551 53.597 52.037 0.015 0.000 0.620 54 A CB -0.523 18.488 19.000 0.018 0.000 0.821 54 A HN 0.293 nan 8.150 nan 0.000 0.443 55 A N -0.189 122.647 122.820 0.028 0.000 1.972 55 A HA -0.154 4.164 4.320 -0.003 0.000 0.219 55 A C 2.109 179.675 177.584 -0.029 0.000 1.169 55 A CA 1.950 53.982 52.037 -0.010 0.000 0.635 55 A CB -0.413 18.593 19.000 0.011 0.000 0.810 55 A HN 0.547 nan 8.150 nan 0.000 0.446 56 K N 0.127 120.555 120.400 0.047 0.000 2.025 56 K HA -0.131 4.187 4.320 -0.003 0.000 0.207 56 K C 1.739 178.327 176.600 -0.020 0.000 1.049 56 K CA 1.598 57.893 56.287 0.013 0.000 0.933 56 K CB -0.170 32.403 32.500 0.122 0.000 0.714 56 K HN 0.430 nan 8.250 nan 0.000 0.438 57 K N -0.637 119.760 120.400 -0.005 0.000 2.442 57 K HA -0.077 4.241 4.320 -0.003 0.000 0.198 57 K C 1.709 178.290 176.600 -0.031 0.000 1.044 57 K CA 0.973 57.251 56.287 -0.015 0.000 0.948 57 K CB 0.076 32.572 32.500 -0.006 0.000 0.762 57 K HN 0.307 nan 8.250 nan 0.000 0.472 58 G N -0.304 108.469 108.800 -0.044 0.000 2.887 58 G HA2 0.160 4.118 3.960 -0.003 0.000 0.211 58 G HA3 0.160 4.118 3.960 -0.003 0.000 0.211 58 G C 0.864 175.717 174.900 -0.078 0.000 1.152 58 G CA 0.433 45.499 45.100 -0.058 0.000 0.769 58 G HN 0.390 nan 8.290 nan 0.000 0.541 59 G N -1.340 107.407 108.800 -0.088 0.000 2.425 59 G HA2 0.226 4.184 3.960 -0.003 0.000 0.177 59 G HA3 0.226 4.184 3.960 -0.003 0.000 0.177 59 G C 0.476 175.294 174.900 -0.137 0.000 0.999 59 G CA 0.050 45.090 45.100 -0.100 0.000 0.723 59 G HN 1.094 nan 8.290 nan 0.000 0.491 60 A N 1.127 123.837 122.820 -0.183 0.000 2.520 60 A HA 0.582 4.900 4.320 -0.003 0.000 0.245 60 A C 1.362 178.717 177.584 -0.381 0.000 1.072 60 A CA 1.676 53.526 52.037 -0.311 0.000 0.761 60 A CB 0.200 18.949 19.000 -0.419 0.000 1.004 60 A HN 1.468 nan 8.150 nan 0.000 0.499 61 T N -0.289 114.001 114.554 -0.439 0.000 3.182 61 T HA 0.550 4.898 4.350 -0.003 0.000 0.277 61 T C 0.450 174.677 174.700 -0.788 0.000 1.013 61 T CA 0.352 62.209 62.100 -0.405 0.000 0.900 61 T CB -0.181 68.597 68.868 -0.149 0.000 1.098 61 T HN 1.652 nan 8.240 nan 0.000 0.543 62 G N 0.252 108.180 108.800 -1.453 0.000 2.576 62 G HA2 0.595 4.553 3.960 -0.003 0.000 0.290 62 G HA3 0.595 4.553 3.960 -0.003 0.000 0.290 62 G C -2.144 171.684 174.900 -1.786 0.000 1.442 62 G CA -0.924 42.856 45.100 -2.199 0.000 0.792 62 G HN 0.168 nan 8.290 nan 0.000 0.491 63 F N -0.779 118.794 119.950 -0.629 0.000 2.588 63 F HA 0.589 5.113 4.527 -0.003 0.000 0.310 63 F C -0.067 175.736 175.800 0.005 0.000 1.082 63 F CA -0.752 57.133 58.000 -0.193 0.000 0.929 63 F CB 2.537 41.455 39.000 -0.137 0.000 1.254 63 F HN 0.510 nan 8.300 nan 0.000 0.455 64 C N 2.785 122.220 119.300 0.225 0.000 2.301 64 C HA 0.808 5.266 4.460 -0.003 0.000 0.323 64 C C -0.129 174.946 174.990 0.142 0.000 1.265 64 C CA -0.840 58.265 59.018 0.145 0.000 1.503 64 C CB 0.841 28.651 27.740 0.116 0.000 2.195 64 C HN 0.658 nan 8.230 nan 0.000 0.477 65 V N 2.779 122.744 119.914 0.086 0.000 3.113 65 V HA 0.801 4.919 4.120 -0.003 0.000 0.316 65 V C 0.634 176.749 176.094 0.035 0.000 1.125 65 V CA 0.094 62.434 62.300 0.067 0.000 1.026 65 V CB 2.234 34.079 31.823 0.037 0.000 1.080 65 V HN 0.927 nan 8.190 nan 0.000 0.444 66 A N 2.924 125.759 122.820 0.024 0.000 2.167 66 A HA 0.545 4.863 4.320 -0.003 0.000 0.208 66 A C 0.281 177.867 177.584 0.003 0.000 1.198 66 A CA 0.270 52.312 52.037 0.008 0.000 0.863 66 A CB 0.148 19.147 19.000 -0.002 0.000 0.904 66 A HN 0.524 nan 8.150 nan 0.000 0.484 67 L N -0.875 120.347 121.223 -0.002 0.000 2.333 67 L HA 0.365 4.703 4.340 -0.003 0.000 0.263 67 L C 1.090 177.950 176.870 -0.017 0.000 1.014 67 L CA -0.839 53.998 54.840 -0.005 0.000 0.820 67 L CB 1.624 43.675 42.059 -0.014 0.000 1.352 67 L HN 0.227 nan 8.230 nan 0.000 0.421 68 L N 0.700 121.916 121.223 -0.012 0.000 2.012 68 L HA -0.156 4.182 4.340 -0.003 0.000 0.210 68 L C 1.860 178.668 176.870 -0.103 0.000 1.073 68 L CA 2.005 56.824 54.840 -0.034 0.000 0.748 68 L CB -0.567 41.482 42.059 -0.016 0.000 0.891 68 L HN 0.615 nan 8.230 nan 0.000 0.431 69 D N -0.347 119.990 120.400 -0.105 0.000 2.182 69 D HA -0.202 4.436 4.640 -0.003 0.000 0.201 69 D C 1.953 178.185 176.300 -0.113 0.000 0.986 69 D CA 1.554 55.480 54.000 -0.124 0.000 0.847 69 D CB 0.089 40.833 40.800 -0.094 0.000 0.942 69 D HN 0.624 nan 8.370 nan 0.000 0.467 70 E N 0.503 120.656 120.200 -0.079 0.000 2.158 70 E HA -0.004 4.344 4.350 -0.003 0.000 0.191 70 E C 2.122 178.670 176.600 -0.087 0.000 0.982 70 E CA 0.523 56.884 56.400 -0.064 0.000 0.823 70 E CB 0.092 29.776 29.700 -0.027 0.000 0.766 70 E HN 0.144 nan 8.360 nan 0.000 0.468 71 A N 1.042 123.807 122.820 -0.091 0.000 1.930 71 A HA -0.113 4.205 4.320 -0.003 0.000 0.217 71 A C 2.105 179.582 177.584 -0.178 0.000 1.175 71 A CA 0.826 52.806 52.037 -0.096 0.000 0.627 71 A CB -0.397 18.570 19.000 -0.054 0.000 0.815 71 A HN 0.121 nan 8.150 nan 0.000 0.443 72 I N -0.762 119.641 120.570 -0.279 0.000 2.286 72 I HA -0.203 3.965 4.170 -0.003 0.000 0.245 72 I C 2.529 178.471 176.117 -0.291 0.000 1.104 72 I CA 1.438 62.442 61.300 -0.493 0.000 1.397 72 I CB -0.298 37.319 38.000 -0.639 0.000 1.072 72 I HN 0.501 nan 8.210 nan 0.000 0.417 73 E N 1.506 121.592 120.200 -0.190 0.000 2.085 73 E HA -0.238 4.110 4.350 -0.003 0.000 0.194 73 E C 2.362 178.890 176.600 -0.121 0.000 0.994 73 E CA 1.348 57.673 56.400 -0.124 0.000 0.801 73 E CB -0.012 29.634 29.700 -0.090 0.000 0.743 73 E HN 0.466 nan 8.360 nan 0.000 0.453 74 L N 0.252 121.387 121.223 -0.147 0.000 2.017 74 L HA -0.203 4.135 4.340 -0.003 0.000 0.208 74 L C 2.859 179.646 176.870 -0.137 0.000 1.073 74 L CA 0.959 55.688 54.840 -0.185 0.000 0.745 74 L CB -0.539 41.363 42.059 -0.263 0.000 0.894 74 L HN 0.081 nan 8.230 nan 0.000 0.432 75 R N 0.655 121.100 120.500 -0.093 0.000 2.094 75 R HA -0.193 4.145 4.340 -0.003 0.000 0.239 75 R C 2.023 178.337 176.300 0.023 0.000 1.137 75 R CA 1.481 57.586 56.100 0.008 0.000 0.943 75 R CB -0.793 29.590 30.300 0.138 0.000 0.850 75 R HN 0.482 nan 8.270 nan 0.000 0.433 76 E N 0.060 120.264 120.200 0.006 0.000 2.331 76 E HA -0.131 4.217 4.350 -0.003 0.000 0.199 76 E C 1.497 178.090 176.600 -0.011 0.000 1.008 76 E CA 1.068 57.479 56.400 0.019 0.000 0.843 76 E CB -0.003 29.696 29.700 -0.000 0.000 0.761 76 E HN 0.350 nan 8.360 nan 0.000 0.507 77 A N -0.330 122.463 122.820 -0.045 0.000 2.218 77 A HA 0.298 4.616 4.320 -0.003 0.000 0.209 77 A C 1.668 179.220 177.584 -0.053 0.000 1.168 77 A CA 0.761 52.763 52.037 -0.058 0.000 0.804 77 A CB 0.144 19.086 19.000 -0.096 0.000 0.834 77 A HN 0.312 nan 8.150 nan 0.000 0.482 78 G N -1.552 107.224 108.800 -0.039 0.000 2.163 78 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.213 78 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.213 78 G C 0.092 174.967 174.900 -0.041 0.000 0.991 78 G CA -0.081 45.003 45.100 -0.027 0.000 0.653 78 G HN 0.728 nan 8.290 nan 0.000 0.518 79 V N 0.891 120.753 119.914 -0.087 0.000 2.450 79 V HA 0.311 4.429 4.120 -0.003 0.000 0.281 79 V C 1.268 177.344 176.094 -0.030 0.000 1.019 79 V CA 1.125 63.353 62.300 -0.121 0.000 1.062 79 V CB 1.427 33.061 31.823 -0.316 0.000 0.979 79 V HN 0.400 nan 8.190 nan 0.000 0.477 80 Q N 2.203 122.013 119.800 0.017 0.000 2.247 80 Q HA 0.168 4.506 4.340 -0.003 0.000 0.204 80 Q C -0.078 175.966 176.000 0.073 0.000 0.872 80 Q CA 0.026 55.857 55.803 0.046 0.000 0.951 80 Q CB 0.363 29.124 28.738 0.038 0.000 1.099 80 Q HN 0.924 nan 8.270 nan 0.000 0.501 81 D N -0.011 120.455 120.400 0.109 0.000 2.388 81 D HA 0.258 4.896 4.640 -0.003 0.000 0.254 81 D C -2.454 173.916 176.300 0.117 0.000 1.111 81 D CA -1.712 52.355 54.000 0.111 0.000 0.993 81 D CB 0.412 41.290 40.800 0.130 0.000 1.118 81 D HN -0.115 nan 8.370 nan 0.000 0.502 82 P HA 0.132 nan 4.420 nan 0.000 0.265 82 P C -0.712 176.661 177.300 0.123 0.000 1.193 82 P CA 0.420 63.605 63.100 0.141 0.000 0.765 82 P CB 0.402 32.257 31.700 0.259 0.000 0.823 83 I N 3.253 123.910 120.570 0.145 0.000 2.466 83 I HA 0.336 4.504 4.170 -0.003 0.000 0.289 83 I C -0.600 175.564 176.117 0.079 0.000 1.026 83 I CA -1.012 60.365 61.300 0.128 0.000 1.078 83 I CB 1.871 39.921 38.000 0.083 0.000 1.249 83 I HN 0.132 nan 8.210 nan 0.000 0.429 84 L N 7.956 129.203 121.223 0.040 0.000 2.305 84 L HA 0.561 4.899 4.340 -0.003 0.000 0.284 84 L C -0.630 176.206 176.870 -0.058 0.000 1.013 84 L CA -0.111 54.671 54.840 -0.097 0.000 0.819 84 L CB 1.180 43.063 42.059 -0.294 0.000 1.227 84 L HN 0.414 nan 8.230 nan 0.000 0.417 85 I N 6.702 127.247 120.570 -0.043 0.000 2.347 85 I HA 0.055 4.223 4.170 -0.003 0.000 0.294 85 I C 1.152 177.253 176.117 -0.028 0.000 1.090 85 I CA -0.092 61.200 61.300 -0.015 0.000 1.314 85 I CB 0.808 38.815 38.000 0.010 0.000 1.423 85 I HN 0.724 nan 8.210 nan 0.000 0.503 86 L N 4.142 125.353 121.223 -0.020 0.000 2.549 86 L HA -0.103 4.235 4.340 -0.003 0.000 0.230 86 L C 1.158 178.056 176.870 0.046 0.000 1.162 86 L CA 0.904 55.746 54.840 0.003 0.000 0.834 86 L CB -0.474 41.583 42.059 -0.003 0.000 0.947 86 L HN 0.582 nan 8.230 nan 0.000 0.452 87 S N -1.835 113.872 115.700 0.012 0.000 2.740 87 S HA 0.460 4.928 4.470 -0.003 0.000 0.300 87 S C -0.406 174.161 174.600 -0.055 0.000 1.147 87 S CA -0.671 57.523 58.200 -0.009 0.000 0.871 87 S CB 1.731 64.923 63.200 -0.013 0.000 1.173 87 S HN -0.226 nan 8.310 nan 0.000 0.510 88 V N 2.511 122.370 119.914 -0.092 0.000 2.599 88 V HA 0.185 4.303 4.120 -0.003 0.000 0.300 88 V C -0.039 176.009 176.094 -0.077 0.000 1.034 88 V CA 0.165 62.361 62.300 -0.172 0.000 1.115 88 V CB 0.691 32.419 31.823 -0.158 0.000 0.934 88 V HN 0.573 nan 8.190 nan 0.000 0.485 89 V N 4.611 124.470 119.914 -0.092 0.000 2.532 89 V HA 0.281 4.399 4.120 -0.003 0.000 0.295 89 V C 0.284 176.579 176.094 0.334 0.000 1.041 89 V CA -0.710 61.678 62.300 0.147 0.000 0.926 89 V CB 1.876 33.828 31.823 0.215 0.000 0.992 89 V HN 0.907 nan 8.190 nan 0.000 0.457 90 D N 2.565 123.143 120.400 0.297 0.000 2.424 90 D HA 0.097 4.735 4.640 -0.003 0.000 0.244 90 D C 1.141 177.531 176.300 0.150 0.000 1.134 90 D CA 0.038 54.138 54.000 0.167 0.000 0.881 90 D CB 1.388 42.138 40.800 -0.084 0.000 1.191 90 D HN 0.436 nan 8.370 nan 0.000 0.445 91 L N 3.551 124.836 121.223 0.103 0.000 2.081 91 L HA -0.237 4.101 4.340 -0.003 0.000 0.212 91 L C 2.510 179.306 176.870 -0.122 0.000 1.080 91 L CA 1.392 56.195 54.840 -0.061 0.000 0.754 91 L CB -0.377 41.566 42.059 -0.193 0.000 0.893 91 L HN 0.506 nan 8.230 nan 0.000 0.433 92 A N -0.921 121.727 122.820 -0.286 0.000 2.131 92 A HA -0.198 4.120 4.320 -0.003 0.000 0.220 92 A C 1.592 179.042 177.584 -0.224 0.000 1.158 92 A CA 1.301 53.119 52.037 -0.364 0.000 0.665 92 A CB -0.692 17.943 19.000 -0.609 0.000 0.795 92 A HN 0.606 nan 8.150 nan 0.000 0.460 93 Y N -1.942 118.425 120.300 0.111 0.000 2.584 93 Y HA 0.163 4.710 4.550 -0.003 0.000 0.254 93 Y C 1.790 177.785 175.900 0.159 0.000 1.177 93 Y CA -0.512 57.664 58.100 0.128 0.000 1.216 93 Y CB 0.296 38.835 38.460 0.132 0.000 1.172 93 Y HN 0.058 nan 8.280 nan 0.000 0.529 94 V N 2.157 122.217 119.914 0.243 0.000 2.252 94 V HA -0.279 3.839 4.120 -0.003 0.000 0.249 94 V C -0.193 176.023 176.094 0.204 0.000 1.056 94 V CA 2.085 64.521 62.300 0.225 0.000 1.022 94 V CB -1.693 30.175 31.823 0.075 0.000 0.641 94 V HN 0.302 nan 8.190 nan 0.000 0.445 95 P HA -0.195 nan 4.420 nan 0.000 0.217 95 P C 1.889 179.289 177.300 0.167 0.000 1.148 95 P CA 1.642 64.822 63.100 0.133 0.000 0.834 95 P CB -0.093 31.669 31.700 0.103 0.000 0.783 96 L N -1.257 120.100 121.223 0.223 0.000 2.093 96 L HA -0.135 4.203 4.340 -0.003 0.000 0.208 96 L C 2.840 179.893 176.870 0.305 0.000 1.085 96 L CA 1.113 56.114 54.840 0.268 0.000 0.755 96 L CB -0.878 41.329 42.059 0.245 0.000 0.904 96 L HN -0.079 nan 8.230 nan 0.000 0.435 97 L N -0.677 120.708 121.223 0.269 0.000 2.042 97 L HA -0.257 4.081 4.340 -0.003 0.000 0.210 97 L C 2.511 179.521 176.870 0.233 0.000 1.076 97 L CA 1.179 56.177 54.840 0.263 0.000 0.749 97 L CB -0.477 41.755 42.059 0.289 0.000 0.893 97 L HN 0.195 nan 8.230 nan 0.000 0.432 98 I N -0.462 120.222 120.570 0.191 0.000 2.252 98 I HA -0.285 3.883 4.170 -0.003 0.000 0.245 98 I C 2.680 178.853 176.117 0.092 0.000 1.102 98 I CA 1.318 62.701 61.300 0.137 0.000 1.385 98 I CB -0.644 37.416 38.000 0.100 0.000 1.064 98 I HN 0.274 nan 8.210 nan 0.000 0.414 99 Q N -0.330 119.510 119.800 0.066 0.000 2.096 99 Q HA -0.218 4.120 4.340 -0.003 0.000 0.204 99 Q C 1.439 177.320 176.000 -0.197 0.000 0.982 99 Q CA 1.829 57.578 55.803 -0.090 0.000 0.850 99 Q CB -0.052 28.595 28.738 -0.152 0.000 0.901 99 Q HN 0.571 nan 8.270 nan 0.000 0.422 100 Y N 0.055 120.391 120.300 0.060 0.000 2.493 100 Y HA 0.098 4.646 4.550 -0.003 0.000 0.275 100 Y C -0.201 175.738 175.900 0.066 0.000 1.183 100 Y CA -0.051 58.080 58.100 0.052 0.000 1.258 100 Y CB 0.479 38.964 38.460 0.041 0.000 1.108 100 Y HN 0.117 nan 8.280 nan 0.000 0.521 101 D N 1.388 121.898 120.400 0.183 0.000 2.802 101 D HA -0.212 4.426 4.640 -0.003 0.000 0.229 101 D C -0.896 175.516 176.300 0.186 0.000 1.203 101 D CA 0.634 54.733 54.000 0.166 0.000 0.712 101 D CB -0.916 39.961 40.800 0.129 0.000 0.973 101 D HN 0.328 nan 8.370 nan 0.000 0.407 102 L N 0.377 121.721 121.223 0.201 0.000 2.344 102 L HA 0.484 4.822 4.340 -0.003 0.000 0.272 102 L C 0.832 177.810 176.870 0.179 0.000 1.035 102 L CA -0.997 53.947 54.840 0.172 0.000 0.807 102 L CB 1.810 43.961 42.059 0.154 0.000 1.237 102 L HN -0.068 nan 8.230 nan 0.000 0.442 103 S N 1.438 117.222 115.700 0.140 0.000 2.442 103 S HA 0.533 5.001 4.470 -0.003 0.000 0.297 103 S C -0.213 174.426 174.600 0.064 0.000 1.131 103 S CA -0.752 57.529 58.200 0.136 0.000 1.092 103 S CB 1.512 64.755 63.200 0.072 0.000 0.998 103 S HN 0.413 nan 8.310 nan 0.000 0.478 104 V N 0.729 120.723 119.914 0.133 0.000 2.769 104 V HA 0.868 4.986 4.120 -0.003 0.000 0.312 104 V C 0.309 176.449 176.094 0.076 0.000 1.058 104 V CA -0.946 61.393 62.300 0.066 0.000 0.952 104 V CB 1.376 33.233 31.823 0.056 0.000 1.019 104 V HN 0.822 nan 8.190 nan 0.000 0.445 105 T N 0.852 115.427 114.554 0.035 0.000 2.882 105 T HA 0.729 5.077 4.350 -0.003 0.000 0.287 105 T C -0.439 174.234 174.700 -0.045 0.000 0.992 105 T CA -0.512 61.696 62.100 0.179 0.000 1.076 105 T CB 1.360 70.438 68.868 0.351 0.000 0.961 105 T HN 0.874 nan 8.240 nan 0.000 0.490 106 V N 2.568 122.514 119.914 0.054 0.000 2.555 106 V HA 0.750 4.868 4.120 -0.003 0.000 0.302 106 V C 0.740 176.884 176.094 0.082 0.000 1.038 106 V CA -0.466 61.799 62.300 -0.057 0.000 0.887 106 V CB 1.445 33.326 31.823 0.097 0.000 0.991 106 V HN 1.183 nan 8.190 nan 0.000 0.434 107 A N 2.923 125.651 122.820 -0.153 0.000 2.456 107 A HA 0.556 4.874 4.320 -0.003 0.000 0.237 107 A C 0.655 177.575 177.584 -1.107 0.000 1.217 107 A CA 0.692 52.437 52.037 -0.487 0.000 0.962 107 A CB 0.405 19.189 19.000 -0.358 0.000 1.079 107 A HN 0.936 nan 8.150 nan 0.000 0.536 108 T N -3.543 110.691 114.554 -0.534 0.000 2.894 108 T HA 0.454 4.802 4.350 -0.003 0.000 0.309 108 T C 0.115 174.872 174.700 0.095 0.000 1.208 108 T CA -0.469 61.410 62.100 -0.368 0.000 1.016 108 T CB 1.443 70.200 68.868 -0.185 0.000 1.192 108 T HN -0.023 nan 8.240 nan 0.000 0.491 109 Q N 0.797 120.666 119.800 0.116 0.000 2.245 109 Q HA 0.091 4.429 4.340 -0.003 0.000 0.201 109 Q C 1.700 177.643 176.000 -0.096 0.000 0.955 109 Q CA 1.231 57.009 55.803 -0.040 0.000 0.870 109 Q CB -0.437 28.233 28.738 -0.113 0.000 0.945 109 Q HN 0.830 nan 8.270 nan 0.000 0.461 110 E N 0.345 120.533 120.200 -0.020 0.000 2.070 110 E HA -0.221 4.127 4.350 -0.003 0.000 0.197 110 E C 1.364 177.989 176.600 0.041 0.000 1.004 110 E CA 1.451 57.849 56.400 -0.004 0.000 0.805 110 E CB -0.503 29.204 29.700 0.012 0.000 0.744 110 E HN 0.512 nan 8.360 nan 0.000 0.451 111 W N 0.762 122.025 121.300 -0.062 0.000 2.358 111 W HA -0.114 4.545 4.660 -0.003 0.000 0.303 111 W C 1.693 178.224 176.519 0.020 0.000 1.208 111 W CA 1.366 58.703 57.345 -0.015 0.000 1.274 111 W CB -0.144 29.313 29.460 -0.005 0.000 1.138 111 W HN 0.018 nan 8.180 nan 0.000 0.515 112 L N 0.160 121.516 121.223 0.222 0.000 2.056 112 L HA -0.191 4.147 4.340 -0.003 0.000 0.207 112 L C 2.400 179.325 176.870 0.092 0.000 1.078 112 L CA 1.702 56.606 54.840 0.107 0.000 0.749 112 L CB -0.851 41.101 42.059 -0.180 0.000 0.901 112 L HN 0.008 nan 8.230 nan 0.000 0.433 113 E N 0.139 120.269 120.200 -0.116 0.000 2.077 113 E HA -0.211 4.137 4.350 -0.003 0.000 0.193 113 E C 2.254 178.879 176.600 0.042 0.000 0.989 113 E CA 1.212 57.637 56.400 0.043 0.000 0.800 113 E CB -0.175 29.503 29.700 -0.037 0.000 0.746 113 E HN 0.505 nan 8.360 nan 0.000 0.452 114 A N 1.293 124.073 122.820 -0.066 0.000 1.970 114 A HA 0.078 4.396 4.320 -0.003 0.000 0.216 114 A C 2.344 179.812 177.584 -0.193 0.000 1.170 114 A CA 1.187 53.149 52.037 -0.125 0.000 0.645 114 A CB -0.357 18.543 19.000 -0.167 0.000 0.816 114 A HN 0.263 nan 8.150 nan 0.000 0.447 115 A N -0.199 122.453 122.820 -0.280 0.000 1.930 115 A HA -0.029 4.289 4.320 -0.003 0.000 0.217 115 A C 2.131 179.653 177.584 -0.102 0.000 1.175 115 A CA 1.316 53.156 52.037 -0.327 0.000 0.627 115 A CB -0.571 18.124 19.000 -0.507 0.000 0.815 115 A HN 0.505 nan 8.150 nan 0.000 0.443 116 L N -0.449 120.796 121.223 0.038 0.000 1.990 116 L HA -0.191 4.147 4.340 -0.003 0.000 0.213 116 L C 1.212 177.988 176.870 -0.157 0.000 1.072 116 L CA 1.108 55.877 54.840 -0.119 0.000 0.755 116 L CB -0.388 41.651 42.059 -0.034 0.000 0.889 116 L HN 0.478 nan 8.230 nan 0.000 0.432 117 Q N -0.474 119.265 119.800 -0.101 0.000 2.722 117 Q HA -0.175 4.163 4.340 -0.003 0.000 0.214 117 Q C 0.498 176.436 176.000 -0.103 0.000 1.109 117 Q CA 0.373 56.121 55.803 -0.092 0.000 1.066 117 Q CB 0.075 28.771 28.738 -0.070 0.000 1.290 117 Q HN 0.321 nan 8.270 nan 0.000 0.620 118 Q N -1.402 118.349 119.800 -0.081 0.000 2.332 118 Q HA -0.245 4.093 4.340 -0.003 0.000 0.222 118 Q C -1.271 174.684 176.000 -0.075 0.000 0.758 118 Q CA 0.638 56.399 55.803 -0.070 0.000 1.355 118 Q CB -0.566 28.126 28.738 -0.077 0.000 1.705 118 Q HN 0.380 nan 8.270 nan 0.000 0.638 119 L N 1.232 122.393 121.223 -0.103 0.000 2.349 119 L HA 0.462 4.800 4.340 -0.003 0.000 0.278 119 L C -0.204 176.600 176.870 -0.110 0.000 0.996 119 L CA 0.043 54.810 54.840 -0.121 0.000 0.825 119 L CB 1.740 43.668 42.059 -0.218 0.000 1.243 119 L HN 0.083 nan 8.230 nan 0.000 0.412 120 T N 6.627 121.136 114.554 -0.075 0.000 2.923 120 T HA -0.024 4.324 4.350 -0.003 0.000 0.320 120 T C -1.660 172.998 174.700 -0.069 0.000 1.074 120 T CA -0.086 61.979 62.100 -0.057 0.000 1.131 120 T CB 0.317 69.164 68.868 -0.036 0.000 1.058 120 T HN 0.531 nan 8.240 nan 0.000 0.535 121 P HA -0.091 nan 4.420 nan 0.000 0.218 121 P C 0.638 177.916 177.300 -0.038 0.000 1.146 121 P CA 1.230 64.304 63.100 -0.043 0.000 0.820 121 P CB 0.263 31.947 31.700 -0.027 0.000 0.778 122 E N -1.861 118.320 120.200 -0.032 0.000 3.068 122 E HA 0.097 4.445 4.350 -0.003 0.000 0.156 122 E C -0.413 176.180 176.600 -0.011 0.000 0.914 122 E CA -0.144 56.245 56.400 -0.018 0.000 1.393 122 E CB 0.168 29.863 29.700 -0.008 0.000 1.016 122 E HN -0.103 nan 8.360 nan 0.000 0.434 123 S N 0.533 116.221 115.700 -0.020 0.000 2.542 123 S HA -0.100 4.368 4.470 -0.003 0.000 0.287 123 S C 0.903 175.509 174.600 0.010 0.000 1.315 123 S CA 0.715 58.910 58.200 -0.008 0.000 1.037 123 S CB 0.377 63.570 63.200 -0.012 0.000 0.822 123 S HN 0.490 nan 8.310 nan 0.000 0.513 124 N N 1.326 120.035 118.700 0.015 0.000 2.370 124 N HA 0.117 4.855 4.740 -0.003 0.000 0.198 124 N C -0.394 175.137 175.510 0.034 0.000 1.156 124 N CA -0.216 52.848 53.050 0.023 0.000 0.839 124 N CB 0.255 38.753 38.487 0.018 0.000 0.989 124 N HN 0.378 nan 8.380 nan 0.000 0.468 125 T N 1.899 116.476 114.554 0.038 0.000 3.410 125 T HA 0.276 4.624 4.350 -0.003 0.000 0.328 125 T C -2.798 171.946 174.700 0.074 0.000 1.567 125 T CA -1.165 60.969 62.100 0.056 0.000 1.626 125 T CB 1.247 70.145 68.868 0.048 0.000 0.939 125 T HN 0.136 nan 8.240 nan 0.000 0.656 126 P HA 0.116 nan 4.420 nan 0.000 0.268 126 P C -0.208 177.203 177.300 0.185 0.000 1.208 126 P CA -0.530 62.644 63.100 0.123 0.000 0.777 126 P CB 1.301 33.088 31.700 0.145 0.000 0.875 127 L N 3.665 125.037 121.223 0.248 0.000 2.281 127 L HA 0.207 4.545 4.340 -0.003 0.000 0.285 127 L C 0.789 177.909 176.870 0.416 0.000 1.074 127 L CA -0.613 54.435 54.840 0.347 0.000 0.817 127 L CB 0.193 42.523 42.059 0.452 0.000 1.168 127 L HN 0.351 nan 8.230 nan 0.000 0.434 128 R N 4.677 125.389 120.500 0.353 0.000 2.288 128 R HA 0.268 4.606 4.340 -0.003 0.000 0.330 128 R C -0.569 175.985 176.300 0.424 0.000 1.069 128 R CA -0.290 56.032 56.100 0.369 0.000 0.941 128 R CB 0.692 31.190 30.300 0.330 0.000 0.998 128 R HN 0.495 nan 8.270 nan 0.000 0.452 129 V N 0.530 120.718 119.914 0.456 0.000 2.555 129 V HA 0.417 4.535 4.120 -0.003 0.000 0.302 129 V C -0.468 175.943 176.094 0.528 0.000 1.038 129 V CA -0.752 61.815 62.300 0.445 0.000 0.887 129 V CB 1.828 33.854 31.823 0.339 0.000 0.991 129 V HN 0.752 nan 8.190 nan 0.000 0.434 130 H N 5.210 124.468 119.070 0.314 0.000 2.511 130 H HA 0.506 5.060 4.556 -0.003 0.000 0.328 130 H C -0.802 174.809 175.328 0.472 0.000 1.044 130 H CA -0.688 55.610 56.048 0.417 0.000 1.212 130 H CB 2.034 32.011 29.762 0.359 0.000 1.428 130 H HN 0.598 nan 8.280 nan 0.000 0.483 131 L N 3.621 125.146 121.223 0.504 0.000 2.305 131 L HA 0.263 4.601 4.340 -0.003 0.000 0.281 131 L C 0.408 177.363 176.870 0.142 0.000 1.085 131 L CA -0.194 54.832 54.840 0.310 0.000 0.813 131 L CB 0.902 43.025 42.059 0.106 0.000 1.157 131 L HN 0.381 nan 8.230 nan 0.000 0.436 132 K N 3.150 123.535 120.400 -0.025 0.000 2.213 132 K HA 0.488 4.806 4.320 -0.003 0.000 0.270 132 K C -1.086 175.453 176.600 -0.100 0.000 1.002 132 K CA -0.516 55.451 56.287 -0.534 0.000 0.868 132 K CB 1.973 34.006 32.500 -0.780 0.000 1.093 132 K HN 0.398 nan 8.250 nan 0.000 0.454 133 V N 3.526 123.361 119.914 -0.132 0.000 2.483 133 V HA 0.347 4.465 4.120 -0.003 0.000 0.295 133 V C -1.274 174.777 176.094 -0.071 0.000 1.035 133 V CA -0.547 61.773 62.300 0.033 0.000 0.896 133 V CB 1.657 33.550 31.823 0.118 0.000 0.986 133 V HN 0.903 nan 8.190 nan 0.000 0.447 134 D N 4.231 124.602 120.400 -0.049 0.000 2.427 134 D HA 0.334 4.972 4.640 -0.003 0.000 0.226 134 D C 0.393 176.657 176.300 -0.059 0.000 1.076 134 D CA 0.063 54.013 54.000 -0.083 0.000 0.849 134 D CB 1.491 42.247 40.800 -0.073 0.000 1.052 134 D HN 0.780 nan 8.370 nan 0.000 0.515 135 T N 0.841 115.340 114.554 -0.092 0.000 3.313 135 T HA 0.557 4.905 4.350 -0.003 0.000 0.263 135 T C 1.002 175.633 174.700 -0.115 0.000 0.983 135 T CA 0.016 62.063 62.100 -0.088 0.000 0.963 135 T CB 0.224 69.021 68.868 -0.119 0.000 1.141 135 T HN 0.487 nan 8.240 nan 0.000 0.526 136 G N 1.289 110.064 108.800 -0.041 0.000 3.259 136 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.217 136 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.217 136 G C 0.601 175.609 174.900 0.180 0.000 0.993 136 G CA 0.204 45.347 45.100 0.072 0.000 0.836 136 G HN 0.381 nan 8.290 nan 0.000 0.514 137 M N 1.737 121.381 119.600 0.074 0.000 2.319 137 M HA 0.385 4.863 4.480 -0.003 0.000 0.265 137 M C 2.022 178.353 176.300 0.052 0.000 1.068 137 M CA 2.121 57.470 55.300 0.081 0.000 1.118 137 M CB -0.354 32.288 32.600 0.070 0.000 1.395 137 M HN 1.444 nan 8.290 nan 0.000 0.435 138 G N 0.247 109.064 108.800 0.028 0.000 2.168 138 G HA2 -0.378 3.580 3.960 -0.003 0.000 0.263 138 G HA3 -0.378 3.580 3.960 -0.003 0.000 0.263 138 G C 1.095 175.988 174.900 -0.013 0.000 0.977 138 G CA 0.932 46.037 45.100 0.007 0.000 0.659 138 G HN 0.549 nan 8.290 nan 0.000 0.533 139 R N -0.483 120.008 120.500 -0.014 0.000 2.040 139 R HA 0.560 4.898 4.340 -0.003 0.000 0.219 139 R C 0.835 177.102 176.300 -0.056 0.000 1.216 139 R CA 1.030 57.115 56.100 -0.026 0.000 0.952 139 R CB 0.112 30.406 30.300 -0.010 0.000 0.833 139 R HN 0.430 nan 8.270 nan 0.000 0.456 140 I N -0.882 119.642 120.570 -0.076 0.000 2.994 140 I HA 0.466 4.634 4.170 -0.003 0.000 0.306 140 I C -0.574 175.448 176.117 -0.157 0.000 1.195 140 I CA -0.499 60.728 61.300 -0.120 0.000 1.001 140 I CB 2.526 40.456 38.000 -0.116 0.000 1.244 140 I HN 0.687 nan 8.210 nan 0.000 0.437 141 G N 2.514 111.180 108.800 -0.224 0.000 2.353 141 G HA2 0.116 4.074 3.960 -0.003 0.000 0.424 141 G HA3 0.116 4.074 3.960 -0.003 0.000 0.424 141 G C -1.558 173.172 174.900 -0.283 0.000 1.320 141 G CA -1.064 43.898 45.100 -0.229 0.000 0.995 141 G HN 0.265 nan 8.290 nan 0.000 0.580 142 F N 0.001 119.888 119.950 -0.105 0.000 2.396 142 F HA 0.540 5.065 4.527 -0.003 0.000 0.343 142 F C 1.482 177.241 175.800 -0.069 0.000 1.104 142 F CA -0.586 57.367 58.000 -0.080 0.000 1.161 142 F CB 1.326 40.279 39.000 -0.078 0.000 1.146 142 F HN 0.265 nan 8.300 nan 0.000 0.522 143 L N 2.502 123.777 121.223 0.087 0.000 2.928 143 L HA 0.165 4.503 4.340 -0.003 0.000 0.236 143 L C 0.854 177.754 176.870 0.049 0.000 1.290 143 L CA -0.117 54.746 54.840 0.039 0.000 1.099 143 L CB -0.672 41.389 42.059 0.004 0.000 1.437 143 L HN 0.676 nan 8.230 nan 0.000 0.493 144 T N 0.485 115.086 114.554 0.078 0.000 2.652 144 T HA 0.105 4.453 4.350 -0.003 0.000 0.319 144 T C -1.260 173.439 174.700 -0.001 0.000 1.029 144 T CA -0.754 61.366 62.100 0.033 0.000 0.990 144 T CB 0.902 69.771 68.868 0.003 0.000 1.098 144 T HN 0.048 nan 8.240 nan 0.000 0.520 145 P HA 0.058 nan 4.420 nan 0.000 0.222 145 P C 1.308 178.575 177.300 -0.056 0.000 1.153 145 P CA 0.528 63.597 63.100 -0.051 0.000 0.798 145 P CB 0.218 31.887 31.700 -0.051 0.000 0.796 146 E N -0.015 120.164 120.200 -0.035 0.000 2.051 146 E HA -0.121 4.227 4.350 -0.003 0.000 0.189 146 E C 1.898 178.473 176.600 -0.042 0.000 0.979 146 E CA 0.995 57.374 56.400 -0.036 0.000 0.803 146 E CB -0.513 29.176 29.700 -0.018 0.000 0.761 146 E HN 0.418 nan 8.360 nan 0.000 0.451 147 E N 0.422 120.620 120.200 -0.004 0.000 2.097 147 E HA -0.182 4.166 4.350 -0.003 0.000 0.196 147 E C 2.133 178.659 176.600 -0.122 0.000 1.000 147 E CA 1.995 58.420 56.400 0.041 0.000 0.804 147 E CB -0.229 29.586 29.700 0.191 0.000 0.740 147 E HN 0.362 nan 8.360 nan 0.000 0.454 148 T N -0.223 114.200 114.554 -0.218 0.000 2.770 148 T HA -0.137 4.211 4.350 -0.003 0.000 0.263 148 T C 1.883 176.359 174.700 -0.373 0.000 1.039 148 T CA 1.131 62.945 62.100 -0.478 0.000 1.142 148 T CB -0.193 68.485 68.868 -0.317 0.000 0.868 148 T HN 0.017 nan 8.240 nan 0.000 0.435 149 K N 1.144 121.408 120.400 -0.225 0.000 2.113 149 K HA -0.214 4.104 4.320 -0.003 0.000 0.208 149 K C 2.530 179.021 176.600 -0.182 0.000 1.047 149 K CA 1.645 57.821 56.287 -0.186 0.000 0.928 149 K CB -0.159 32.272 32.500 -0.116 0.000 0.716 149 K HN 0.557 nan 8.250 nan 0.000 0.446 150 Q N -0.698 119.010 119.800 -0.155 0.000 2.137 150 Q HA -0.037 4.301 4.340 -0.003 0.000 0.198 150 Q C 2.120 178.045 176.000 -0.125 0.000 0.960 150 Q CA 1.013 56.760 55.803 -0.095 0.000 0.847 150 Q CB -0.000 28.713 28.738 -0.041 0.000 0.915 150 Q HN 0.368 nan 8.270 nan 0.000 0.448 151 A N 0.846 123.494 122.820 -0.287 0.000 1.873 151 A HA -0.141 4.177 4.320 -0.003 0.000 0.215 151 A C 2.278 179.654 177.584 -0.346 0.000 1.186 151 A CA 1.456 53.269 52.037 -0.374 0.000 0.616 151 A CB -1.007 17.464 19.000 -0.882 0.000 0.823 151 A HN 0.271 nan 8.150 nan 0.000 0.442 152 V N 1.923 121.540 119.914 -0.496 0.000 2.233 152 V HA -0.325 3.793 4.120 -0.003 0.000 0.247 152 V C 2.699 178.503 176.094 -0.484 0.000 1.050 152 V CA 2.853 64.720 62.300 -0.723 0.000 1.010 152 V CB -0.819 30.468 31.823 -0.893 0.000 0.637 152 V HN 0.805 nan 8.190 nan 0.000 0.444 153 R N -0.676 119.648 120.500 -0.292 0.000 2.139 153 R HA -0.235 4.103 4.340 -0.003 0.000 0.243 153 R C 2.189 178.433 176.300 -0.093 0.000 1.145 153 R CA 2.463 58.458 56.100 -0.174 0.000 0.976 153 R CB -1.190 29.044 30.300 -0.110 0.000 0.866 153 R HN 0.562 nan 8.270 nan 0.000 0.449 154 F N 1.749 121.604 119.950 -0.158 0.000 2.146 154 F HA -0.068 4.458 4.527 -0.003 0.000 0.298 154 F C 2.027 177.847 175.800 0.033 0.000 1.096 154 F CA 1.137 59.120 58.000 -0.030 0.000 1.275 154 F CB -0.204 38.802 39.000 0.009 0.000 1.008 154 F HN -0.174 nan 8.300 nan 0.000 0.480 155 V N 0.393 120.411 119.914 0.175 0.000 2.490 155 V HA -0.305 3.813 4.120 -0.003 0.000 0.250 155 V C 2.105 178.253 176.094 0.088 0.000 1.061 155 V CA 2.258 64.601 62.300 0.071 0.000 1.064 155 V CB -0.659 31.037 31.823 -0.211 0.000 0.670 155 V HN 0.440 nan 8.190 nan 0.000 0.461 156 Q N -0.951 118.799 119.800 -0.083 0.000 2.398 156 Q HA 0.011 4.349 4.340 -0.003 0.000 0.204 156 Q C 2.044 177.977 176.000 -0.111 0.000 0.932 156 Q CA 0.746 56.522 55.803 -0.045 0.000 0.916 156 Q CB 0.083 28.773 28.738 -0.080 0.000 1.024 156 Q HN 0.503 nan 8.270 nan 0.000 0.504 157 S N 0.350 115.884 115.700 -0.276 0.000 2.660 157 S HA 0.006 4.474 4.470 -0.003 0.000 0.223 157 S C -0.237 173.803 174.600 -0.934 0.000 0.963 157 S CA 0.350 58.201 58.200 -0.581 0.000 0.932 157 S CB -0.012 62.731 63.200 -0.762 0.000 0.775 157 S HN 0.312 nan 8.310 nan 0.000 0.531 158 H N 0.240 119.293 119.070 -0.029 0.000 3.240 158 H HA 0.211 4.765 4.556 -0.003 0.000 0.326 158 H C 0.074 175.429 175.328 0.045 0.000 1.015 158 H CA -0.572 55.470 56.048 -0.011 0.000 1.504 158 H CB 0.962 30.715 29.762 -0.016 0.000 1.754 158 H HN 0.116 nan 8.280 nan 0.000 0.505 159 K N 1.120 121.575 120.400 0.091 0.000 2.286 159 K HA -0.191 4.127 4.320 -0.003 0.000 0.203 159 K C 0.919 177.552 176.600 0.056 0.000 1.045 159 K CA 1.359 57.691 56.287 0.074 0.000 0.935 159 K CB 0.331 32.853 32.500 0.037 0.000 0.737 159 K HN 0.359 nan 8.250 nan 0.000 0.460 160 E N 0.090 120.273 120.200 -0.028 0.000 2.204 160 E HA -0.050 4.298 4.350 -0.003 0.000 0.195 160 E C 0.079 176.578 176.600 -0.169 0.000 0.990 160 E CA 0.892 57.184 56.400 -0.181 0.000 0.821 160 E CB -0.042 29.414 29.700 -0.406 0.000 0.750 160 E HN 0.128 nan 8.360 nan 0.000 0.477 161 F N -0.656 119.396 119.950 0.170 0.000 2.461 161 F HA 0.506 5.031 4.527 -0.003 0.000 0.332 161 F C 0.125 176.050 175.800 0.209 0.000 1.073 161 F CA -1.205 56.923 58.000 0.212 0.000 1.017 161 F CB 1.007 40.160 39.000 0.255 0.000 1.301 161 F HN -0.213 nan 8.300 nan 0.000 0.492 162 L N 3.225 124.752 121.223 0.506 0.000 2.737 162 L HA 0.200 4.538 4.340 -0.003 0.000 0.261 162 L C -1.986 175.147 176.870 0.439 0.000 0.949 162 L CA -0.466 54.606 54.840 0.387 0.000 0.952 162 L CB 1.312 43.539 42.059 0.280 0.000 1.337 162 L HN 0.851 nan 8.230 nan 0.000 0.430 163 W N 4.925 126.312 121.300 0.145 0.000 2.311 163 W HA 0.431 5.089 4.660 -0.004 0.000 0.317 163 W C 0.388 176.928 176.519 0.034 0.000 1.065 163 W CA -0.748 56.656 57.345 0.098 0.000 1.364 163 W CB 0.628 30.121 29.460 0.056 0.000 1.233 163 W HN 0.851 nan 8.180 nan 0.000 0.409 164 E N 2.712 122.921 120.200 0.015 0.000 2.107 164 E HA 0.131 4.479 4.350 -0.003 0.000 0.191 164 E C 0.964 177.240 176.600 -0.540 0.000 0.982 164 E CA 1.433 57.722 56.400 -0.185 0.000 0.809 164 E CB 0.191 29.996 29.700 0.175 0.000 0.756 164 E HN 0.684 nan 8.360 nan 0.000 0.459 165 G N -0.366 108.003 108.800 -0.719 0.000 2.663 165 G HA2 0.546 4.504 3.960 -0.003 0.000 0.299 165 G HA3 0.546 4.504 3.960 -0.003 0.000 0.299 165 G C -1.774 173.112 174.900 -0.023 0.000 1.372 165 G CA -0.687 44.114 45.100 -0.499 0.000 0.781 165 G HN 0.123 nan 8.290 nan 0.000 0.491 166 I N 0.336 121.001 120.570 0.158 0.000 2.649 166 I HA 0.691 4.859 4.170 -0.003 0.000 0.289 166 I C -1.542 174.768 176.117 0.321 0.000 1.222 166 I CA -1.134 60.374 61.300 0.347 0.000 1.046 166 I CB 1.503 39.730 38.000 0.379 0.000 1.272 166 I HN 0.669 nan 8.210 nan 0.000 0.425 167 F N 3.913 123.823 119.950 -0.067 0.000 2.685 167 F HA 0.835 5.360 4.527 -0.003 0.000 0.315 167 F C -0.858 174.765 175.800 -0.295 0.000 1.126 167 F CA -0.607 57.157 58.000 -0.393 0.000 0.950 167 F CB 1.924 40.274 39.000 -1.084 0.000 1.360 167 F HN 0.351 nan 8.300 nan 0.000 0.469 168 T N -0.793 113.391 114.554 -0.617 0.000 2.831 168 T HA 0.542 4.890 4.350 -0.003 0.000 0.287 168 T C -2.289 172.192 174.700 -0.365 0.000 1.070 168 T CA -0.478 61.247 62.100 -0.625 0.000 1.010 168 T CB 1.394 69.755 68.868 -0.844 0.000 1.264 168 T HN 0.956 nan 8.240 nan 0.000 0.532 169 H N 0.065 118.847 119.070 -0.480 0.000 2.856 169 H HA 0.570 5.124 4.556 -0.003 0.000 0.355 169 H C -1.601 173.513 175.328 -0.356 0.000 1.079 169 H CA -0.723 55.152 56.048 -0.288 0.000 1.240 169 H CB 0.531 30.263 29.762 -0.050 0.000 1.701 169 H HN 0.398 nan 8.280 nan 0.000 0.527 170 F N 2.466 122.197 119.950 -0.365 0.000 2.396 170 F HA 0.171 4.696 4.527 -0.004 0.000 0.343 170 F C 1.670 177.338 175.800 -0.219 0.000 1.104 170 F CA 0.241 58.110 58.000 -0.218 0.000 1.161 170 F CB 1.669 40.647 39.000 -0.036 0.000 1.146 170 F HN 0.687 nan 8.300 nan 0.000 0.522 171 S N -0.784 115.023 115.700 0.177 0.000 2.503 171 S HA -0.019 4.449 4.470 -0.003 0.000 0.217 171 S C 0.915 175.615 174.600 0.166 0.000 0.999 171 S CA 0.649 58.933 58.200 0.140 0.000 0.914 171 S CB -0.394 62.906 63.200 0.166 0.000 0.782 171 S HN 0.713 nan 8.310 nan 0.000 0.520 172 T N -2.049 112.668 114.554 0.272 0.000 3.533 172 T HA 0.714 5.062 4.350 -0.003 0.000 0.275 172 T C 0.915 175.746 174.700 0.219 0.000 1.000 172 T CA 0.031 62.261 62.100 0.216 0.000 1.015 172 T CB 0.489 69.488 68.868 0.219 0.000 1.153 172 T HN 0.288 nan 8.240 nan 0.000 0.504 173 A N 1.970 124.929 122.820 0.232 0.000 2.119 173 A HA 0.066 4.384 4.320 -0.003 0.000 0.217 173 A C 1.838 179.560 177.584 0.229 0.000 1.153 173 A CA 1.071 53.195 52.037 0.144 0.000 0.692 173 A CB -0.321 18.799 19.000 0.201 0.000 0.799 173 A HN 0.705 nan 8.150 nan 0.000 0.458 174 D N -0.689 119.840 120.400 0.216 0.000 2.358 174 D HA 0.168 4.806 4.640 -0.003 0.000 0.224 174 D C 0.043 176.339 176.300 -0.008 0.000 1.123 174 D CA -0.077 54.030 54.000 0.179 0.000 0.833 174 D CB -0.070 40.870 40.800 0.234 0.000 0.946 174 D HN 0.239 nan 8.370 nan 0.000 0.505 175 E N -0.191 120.015 120.200 0.011 0.000 2.231 175 E HA 0.340 4.688 4.350 -0.003 0.000 0.277 175 E C 0.960 177.513 176.600 -0.078 0.000 0.999 175 E CA -0.638 55.745 56.400 -0.029 0.000 0.827 175 E CB 1.253 30.970 29.700 0.027 0.000 1.101 175 E HN -0.091 nan 8.360 nan 0.000 0.393 176 I N 0.576 121.083 120.570 -0.105 0.000 2.179 176 I HA -0.105 4.063 4.170 -0.003 0.000 0.242 176 I C 0.960 177.039 176.117 -0.064 0.000 1.088 176 I CA 0.909 62.136 61.300 -0.122 0.000 1.357 176 I CB -0.598 37.338 38.000 -0.107 0.000 1.051 176 I HN 0.412 nan 8.210 nan 0.000 0.409 177 D N 1.041 121.428 120.400 -0.022 0.000 2.317 177 D HA 0.095 4.733 4.640 -0.003 0.000 0.252 177 D C 1.076 177.413 176.300 0.061 0.000 1.174 177 D CA 0.251 54.261 54.000 0.017 0.000 0.866 177 D CB 0.846 41.661 40.800 0.025 0.000 1.127 177 D HN 0.277 nan 8.370 nan 0.000 0.467 178 T N -0.196 114.405 114.554 0.080 0.000 3.122 178 T HA 0.011 4.359 4.350 -0.003 0.000 0.250 178 T C 1.666 176.480 174.700 0.189 0.000 1.067 178 T CA 0.430 62.613 62.100 0.140 0.000 0.966 178 T CB -0.271 68.688 68.868 0.152 0.000 1.002 178 T HN 0.267 nan 8.240 nan 0.000 0.542 179 S N 0.975 116.767 115.700 0.154 0.000 2.359 179 S HA -0.241 4.227 4.470 -0.003 0.000 0.223 179 S C 1.749 176.459 174.600 0.183 0.000 1.039 179 S CA 0.961 59.250 58.200 0.149 0.000 1.042 179 S CB -1.193 62.081 63.200 0.123 0.000 0.915 179 S HN 0.526 nan 8.310 nan 0.000 0.439 180 Y N 1.711 122.072 120.300 0.100 0.000 2.181 180 Y HA -0.047 4.502 4.550 -0.002 0.000 0.288 180 Y C 2.111 178.089 175.900 0.131 0.000 1.146 180 Y CA 1.057 59.215 58.100 0.097 0.000 1.164 180 Y CB -0.811 37.699 38.460 0.084 0.000 0.982 180 Y HN 0.315 nan 8.280 nan 0.000 0.515 181 F N 1.151 121.122 119.950 0.034 0.000 2.065 181 F HA -0.261 4.264 4.527 -0.004 0.000 0.298 181 F C 2.179 177.913 175.800 -0.109 0.000 1.112 181 F CA 2.396 60.338 58.000 -0.098 0.000 1.212 181 F CB -0.523 38.294 39.000 -0.306 0.000 0.975 181 F HN 0.085 nan 8.300 nan 0.000 0.476 182 E N -0.002 120.269 120.200 0.118 0.000 2.209 182 E HA -0.216 4.132 4.350 -0.003 0.000 0.196 182 E C 2.069 178.623 176.600 -0.076 0.000 0.993 182 E CA 1.090 57.513 56.400 0.038 0.000 0.819 182 E CB -0.085 29.694 29.700 0.131 0.000 0.745 182 E HN 0.435 nan 8.360 nan 0.000 0.477 183 K N 0.600 120.918 120.400 -0.136 0.000 2.062 183 K HA -0.090 4.228 4.320 -0.003 0.000 0.205 183 K C 2.134 178.599 176.600 -0.225 0.000 1.051 183 K CA 0.823 57.001 56.287 -0.183 0.000 0.941 183 K CB -0.150 32.190 32.500 -0.265 0.000 0.719 183 K HN 0.231 nan 8.250 nan 0.000 0.440 184 Q N 0.416 120.027 119.800 -0.315 0.000 2.084 184 Q HA -0.111 4.227 4.340 -0.003 0.000 0.202 184 Q C 2.182 178.110 176.000 -0.120 0.000 0.978 184 Q CA 1.520 57.174 55.803 -0.247 0.000 0.844 184 Q CB -0.240 28.358 28.738 -0.232 0.000 0.898 184 Q HN 0.308 nan 8.270 nan 0.000 0.426 185 A N 1.041 123.827 122.820 -0.056 0.000 1.933 185 A HA -0.124 4.194 4.320 -0.003 0.000 0.218 185 A C 2.291 179.906 177.584 0.053 0.000 1.175 185 A CA 1.675 53.734 52.037 0.037 0.000 0.628 185 A CB -1.170 17.798 19.000 -0.053 0.000 0.814 185 A HN 0.487 nan 8.150 nan 0.000 0.444 186 G N -0.476 108.319 108.800 -0.008 0.000 2.446 186 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.217 186 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.217 186 G C 1.743 176.642 174.900 -0.002 0.000 1.168 186 G CA 0.912 46.011 45.100 -0.002 0.000 0.771 186 G HN 0.567 nan 8.290 nan 0.000 0.551 187 R N -1.038 119.451 120.500 -0.018 0.000 2.152 187 R HA -0.028 4.310 4.340 -0.003 0.000 0.232 187 R C 2.232 178.551 176.300 0.031 0.000 1.117 187 R CA 1.087 57.179 56.100 -0.014 0.000 0.981 187 R CB -0.365 29.909 30.300 -0.042 0.000 0.870 187 R HN 0.436 nan 8.270 nan 0.000 0.451 188 F N 1.529 121.413 119.950 -0.110 0.000 2.187 188 F HA -0.019 4.506 4.527 -0.003 0.000 0.295 188 F C 2.206 177.972 175.800 -0.056 0.000 1.091 188 F CA 1.159 59.097 58.000 -0.103 0.000 1.308 188 F CB -0.042 38.876 39.000 -0.136 0.000 1.030 188 F HN -0.255 nan 8.300 nan 0.000 0.487 189 K N 0.292 120.680 120.400 -0.021 0.000 2.057 189 K HA -0.118 4.200 4.320 -0.003 0.000 0.207 189 K C 2.023 178.550 176.600 -0.122 0.000 1.049 189 K CA 1.112 57.345 56.287 -0.090 0.000 0.931 189 K CB -0.458 32.045 32.500 0.004 0.000 0.714 189 K HN 0.253 nan 8.250 nan 0.000 0.440 190 A N 0.178 122.950 122.820 -0.080 0.000 2.272 190 A HA -0.067 4.252 4.320 -0.003 0.000 0.213 190 A C 1.399 178.925 177.584 -0.096 0.000 1.183 190 A CA 1.313 53.309 52.037 -0.069 0.000 0.719 190 A CB -0.031 18.942 19.000 -0.046 0.000 0.771 190 A HN 0.201 nan 8.150 nan 0.000 0.484 191 V N -2.461 117.358 119.914 -0.159 0.000 3.157 191 V HA 0.064 4.182 4.120 -0.003 0.000 0.253 191 V C 1.532 177.478 176.094 -0.246 0.000 1.637 191 V CA 0.199 62.390 62.300 -0.181 0.000 1.058 191 V CB -0.252 31.467 31.823 -0.174 0.000 0.917 191 V HN 0.423 nan 8.190 nan 0.000 0.417 192 L N 0.854 121.864 121.223 -0.354 0.000 2.610 192 L HA 0.139 4.477 4.340 -0.003 0.000 0.232 192 L C 2.203 178.986 176.870 -0.145 0.000 1.149 192 L CA 1.177 55.853 54.840 -0.273 0.000 0.872 192 L CB -0.307 41.532 42.059 -0.367 0.000 0.992 192 L HN 0.423 nan 8.230 nan 0.000 0.447 193 A N -0.952 121.790 122.820 -0.129 0.000 2.063 193 A HA 0.029 4.347 4.320 -0.003 0.000 0.211 193 A C 2.014 179.559 177.584 -0.065 0.000 1.177 193 A CA 0.341 52.329 52.037 -0.083 0.000 0.759 193 A CB -0.001 18.953 19.000 -0.077 0.000 0.857 193 A HN 0.132 nan 8.150 nan 0.000 0.468 194 V N 0.368 120.237 119.914 -0.076 0.000 3.541 194 V HA 0.221 4.339 4.120 -0.003 0.000 0.267 194 V C 0.675 176.735 176.094 -0.057 0.000 1.213 194 V CA 0.437 62.699 62.300 -0.062 0.000 1.149 194 V CB -0.545 31.238 31.823 -0.068 0.000 0.822 194 V HN 0.423 nan 8.190 nan 0.000 0.462 195 L N -0.514 120.676 121.223 -0.054 0.000 2.448 195 L HA 0.466 4.804 4.340 -0.003 0.000 0.258 195 L C 1.139 178.003 176.870 -0.009 0.000 1.104 195 L CA -0.321 54.501 54.840 -0.030 0.000 0.800 195 L CB 0.509 42.568 42.059 -0.000 0.000 1.241 195 L HN -0.038 nan 8.230 nan 0.000 0.472 196 E N -0.283 119.925 120.200 0.012 0.000 2.606 196 E HA 0.221 4.569 4.350 -0.003 0.000 0.224 196 E C -0.642 175.985 176.600 0.044 0.000 0.930 196 E CA 0.207 56.617 56.400 0.017 0.000 1.125 196 E CB 1.205 30.909 29.700 0.006 0.000 1.123 196 E HN 0.529 nan 8.360 nan 0.000 0.522 197 E N 0.456 120.712 120.200 0.094 0.000 2.317 197 E HA 0.536 4.884 4.350 -0.003 0.000 0.270 197 E C -0.785 175.934 176.600 0.199 0.000 0.885 197 E CA -0.559 55.924 56.400 0.139 0.000 0.760 197 E CB 2.555 32.373 29.700 0.196 0.000 1.227 197 E HN -0.105 nan 8.360 nan 0.000 0.434 198 L N 3.160 124.424 121.223 0.068 0.000 2.386 198 L HA 0.509 4.847 4.340 -0.003 0.000 0.271 198 L C -2.000 174.684 176.870 -0.311 0.000 0.993 198 L CA -1.849 52.949 54.840 -0.069 0.000 0.819 198 L CB 1.697 43.720 42.059 -0.061 0.000 1.294 198 L HN 0.408 nan 8.230 nan 0.000 0.414 199 P HA 0.105 nan 4.420 nan 0.000 0.288 199 P C 0.030 177.035 177.300 -0.491 0.000 1.291 199 P CA -0.415 62.136 63.100 -0.916 0.000 0.766 199 P CB 0.625 31.480 31.700 -1.407 0.000 1.242 200 R N -1.328 118.880 120.500 -0.487 0.000 2.200 200 R HA 0.053 4.391 4.340 -0.003 0.000 0.208 200 R C 0.172 176.197 176.300 -0.459 0.000 1.033 200 R CA 0.757 56.576 56.100 -0.467 0.000 1.000 200 R CB -0.525 29.414 30.300 -0.601 0.000 0.906 200 R HN 0.413 nan 8.270 nan 0.000 0.462 201 Y N 0.969 121.139 120.300 -0.217 0.000 2.388 201 Y HA 0.421 4.969 4.550 -0.003 0.000 0.328 201 Y C -0.890 175.026 175.900 0.026 0.000 0.963 201 Y CA -1.270 56.750 58.100 -0.135 0.000 1.240 201 Y CB 2.346 40.677 38.460 -0.216 0.000 1.118 201 Y HN -0.247 nan 8.280 nan 0.000 0.484 202 V N 4.574 124.639 119.914 0.251 0.000 2.304 202 V HA 0.255 4.373 4.120 -0.003 0.000 0.278 202 V C -0.635 175.649 176.094 0.316 0.000 1.018 202 V CA -0.732 61.727 62.300 0.264 0.000 0.814 202 V CB 0.143 32.073 31.823 0.179 0.000 1.021 202 V HN 0.772 nan 8.190 nan 0.000 0.440 203 H N 2.176 121.325 119.070 0.131 0.000 2.622 203 H HA 0.791 5.345 4.556 -0.003 0.000 0.363 203 H C 0.116 175.455 175.328 0.018 0.000 1.151 203 H CA -0.840 55.241 56.048 0.055 0.000 1.184 203 H CB 2.234 31.959 29.762 -0.062 0.000 1.643 203 H HN 0.234 nan 8.280 nan 0.000 0.531 204 V N -1.450 118.516 119.914 0.086 0.000 3.363 204 V HA 0.290 4.408 4.120 -0.003 0.000 0.270 204 V C -0.054 176.184 176.094 0.241 0.000 1.667 204 V CA -0.047 62.222 62.300 -0.051 0.000 1.034 204 V CB 0.336 32.017 31.823 -0.237 0.000 0.857 204 V HN 0.572 nan 8.190 nan 0.000 0.410 205 S N 3.140 119.019 115.700 0.298 0.000 2.554 205 S HA 0.575 5.043 4.470 -0.003 0.000 0.278 205 S C -0.058 174.743 174.600 0.335 0.000 1.242 205 S CA -0.102 58.306 58.200 0.347 0.000 1.051 205 S CB 0.879 64.237 63.200 0.264 0.000 0.986 205 S HN 0.903 nan 8.310 nan 0.000 0.502 206 N N 0.030 118.946 118.700 0.360 0.000 2.906 206 N HA 0.388 5.126 4.740 -0.003 0.000 0.327 206 N C 0.633 176.331 175.510 0.314 0.000 1.344 206 N CA -0.910 52.357 53.050 0.361 0.000 0.823 206 N CB 0.520 39.256 38.487 0.416 0.000 1.351 206 N HN 0.304 nan 8.380 nan 0.000 0.604 207 S N 0.062 115.913 115.700 0.252 0.000 2.359 207 S HA -0.260 4.209 4.470 -0.003 0.000 0.222 207 S C 2.072 176.710 174.600 0.062 0.000 1.038 207 S CA 1.824 60.098 58.200 0.125 0.000 1.051 207 S CB -0.932 62.221 63.200 -0.079 0.000 0.944 207 S HN 0.665 nan 8.310 nan 0.000 0.433 208 A N 1.144 124.040 122.820 0.128 0.000 1.883 208 A HA -0.166 4.152 4.320 -0.003 0.000 0.217 208 A C 2.371 180.057 177.584 0.170 0.000 1.186 208 A CA 2.313 54.448 52.037 0.163 0.000 0.624 208 A CB -1.528 17.747 19.000 0.458 0.000 0.822 208 A HN 0.521 nan 8.150 nan 0.000 0.444 209 T N 0.387 115.075 114.554 0.224 0.000 2.684 209 T HA -0.058 4.290 4.350 -0.003 0.000 0.267 209 T C 2.234 177.018 174.700 0.140 0.000 1.036 209 T CA 1.808 64.038 62.100 0.217 0.000 1.148 209 T CB -0.588 68.449 68.868 0.281 0.000 0.863 209 T HN 0.641 nan 8.240 nan 0.000 0.436 210 A N 1.060 123.948 122.820 0.114 0.000 1.940 210 A HA -0.021 4.297 4.320 -0.003 0.000 0.219 210 A C 2.277 179.814 177.584 -0.080 0.000 1.176 210 A CA 1.315 53.380 52.037 0.048 0.000 0.631 210 A CB -0.791 18.261 19.000 0.087 0.000 0.814 210 A HN 0.505 nan 8.150 nan 0.000 0.446 211 L N -2.818 118.236 121.223 -0.282 0.000 2.270 211 L HA -0.026 4.312 4.340 -0.003 0.000 0.210 211 L C 1.734 178.158 176.870 -0.743 0.000 1.104 211 L CA 0.402 54.832 54.840 -0.683 0.000 0.804 211 L CB -0.136 41.091 42.059 -1.387 0.000 0.937 211 L HN 0.620 nan 8.230 nan 0.000 0.450 212 W N -1.800 119.466 121.300 -0.057 0.000 2.534 212 W HA 0.250 4.908 4.660 -0.003 0.000 0.339 212 W C 0.166 176.344 176.519 -0.569 0.000 0.961 212 W CA -0.252 56.933 57.345 -0.267 0.000 1.545 212 W CB -0.099 29.177 29.460 -0.308 0.000 1.104 212 W HN 0.191 nan 8.180 nan 0.000 0.538 213 H N 0.073 119.127 119.070 -0.026 0.000 2.712 213 H HA 0.131 4.685 4.556 -0.003 0.000 0.226 213 H C -1.573 173.760 175.328 0.008 0.000 1.422 213 H CA -0.943 55.051 56.048 -0.091 0.000 1.270 213 H CB 0.542 30.094 29.762 -0.350 0.000 1.891 213 H HN -0.270 nan 8.280 nan 0.000 0.518 214 P HA -0.151 nan 4.420 nan 0.000 0.215 214 P C 0.052 177.406 177.300 0.090 0.000 1.157 214 P CA 1.086 64.226 63.100 0.067 0.000 0.863 214 P CB 0.493 32.209 31.700 0.026 0.000 0.787 215 D N 1.033 121.487 120.400 0.091 0.000 2.671 215 D HA 0.154 4.792 4.640 -0.003 0.000 0.228 215 D C -0.175 176.207 176.300 0.137 0.000 1.102 215 D CA 0.263 54.320 54.000 0.096 0.000 1.044 215 D CB 0.133 40.979 40.800 0.077 0.000 1.113 215 D HN 0.008 nan 8.370 nan 0.000 0.480 216 V N 1.763 121.770 119.914 0.156 0.000 2.638 216 V HA 0.333 4.451 4.120 -0.003 0.000 0.306 216 V C -2.336 173.865 176.094 0.178 0.000 1.052 216 V CA -2.010 60.407 62.300 0.196 0.000 0.885 216 V CB 2.198 34.178 31.823 0.262 0.000 0.999 216 V HN 0.075 nan 8.190 nan 0.000 0.424 217 P HA 0.466 nan 4.420 nan 0.000 0.268 217 P C 0.003 177.421 177.300 0.197 0.000 1.189 217 P CA 1.342 64.548 63.100 0.177 0.000 0.771 217 P CB 0.210 32.031 31.700 0.202 0.000 0.822 218 G N 1.436 110.337 108.800 0.169 0.000 2.375 218 G HA2 0.140 4.098 3.960 -0.003 0.000 0.663 218 G HA3 0.140 4.098 3.960 -0.003 0.000 0.663 218 G C -0.366 174.608 174.900 0.124 0.000 1.391 218 G CA -0.271 44.931 45.100 0.170 0.000 0.949 218 G HN 0.657 nan 8.290 nan 0.000 0.646 219 N N -0.571 118.202 118.700 0.121 0.000 2.160 219 N HA 0.287 5.025 4.740 -0.003 0.000 0.226 219 N C 0.410 175.973 175.510 0.088 0.000 1.256 219 N CA 0.084 53.190 53.050 0.093 0.000 0.890 219 N CB 0.831 39.366 38.487 0.079 0.000 1.116 219 N HN 0.783 nan 8.380 nan 0.000 0.517 220 M N 1.643 121.284 119.600 0.068 0.000 2.277 220 M HA 0.404 4.882 4.480 -0.003 0.000 0.282 220 M C -2.027 174.247 176.300 -0.043 0.000 1.074 220 M CA -0.659 54.609 55.300 -0.053 0.000 0.954 220 M CB 2.458 34.877 32.600 -0.301 0.000 1.672 220 M HN 0.145 nan 8.290 nan 0.000 0.471 221 I N 1.919 122.466 120.570 -0.037 0.000 2.441 221 I HA 0.587 4.755 4.170 -0.003 0.000 0.295 221 I C -0.783 175.363 176.117 0.049 0.000 0.994 221 I CA -0.832 60.488 61.300 0.033 0.000 1.144 221 I CB 1.827 39.849 38.000 0.036 0.000 1.314 221 I HN 0.719 nan 8.210 nan 0.000 0.445 222 R N 5.574 126.147 120.500 0.122 0.000 2.296 222 R HA 0.281 4.619 4.340 -0.003 0.000 0.327 222 R C -1.314 175.145 176.300 0.265 0.000 1.137 222 R CA -0.397 55.796 56.100 0.155 0.000 1.020 222 R CB 0.455 30.842 30.300 0.146 0.000 1.110 222 R HN 0.653 nan 8.270 nan 0.000 0.499 223 Y N 1.828 122.153 120.300 0.043 0.000 2.404 223 Y HA 0.209 4.757 4.550 -0.003 0.000 0.344 223 Y C 0.967 176.848 175.900 -0.031 0.000 0.995 223 Y CA -0.421 57.680 58.100 0.000 0.000 1.201 223 Y CB 1.019 39.444 38.460 -0.058 0.000 1.151 223 Y HN 0.671 nan 8.280 nan 0.000 0.517 224 G N 2.197 110.907 108.800 -0.150 0.000 3.374 224 G HA2 0.061 4.019 3.960 -0.003 0.000 0.200 224 G HA3 0.061 4.019 3.960 -0.003 0.000 0.200 224 G C 1.166 175.749 174.900 -0.528 0.000 1.801 224 G CA 0.150 45.124 45.100 -0.211 0.000 0.842 224 G HN 0.593 nan 8.290 nan 0.000 0.688 225 V N -0.018 119.666 119.914 -0.382 0.000 2.311 225 V HA -0.255 3.863 4.120 -0.003 0.000 0.256 225 V C 3.033 178.885 176.094 -0.402 0.000 1.077 225 V CA 2.746 64.823 62.300 -0.371 0.000 1.067 225 V CB -1.705 29.851 31.823 -0.445 0.000 0.659 225 V HN 0.718 nan 8.190 nan 0.000 0.451 226 A N 1.888 124.385 122.820 -0.538 0.000 1.986 226 A HA -0.227 4.091 4.320 -0.003 0.000 0.220 226 A C 2.296 179.543 177.584 -0.562 0.000 1.171 226 A CA 2.819 54.512 52.037 -0.574 0.000 0.640 226 A CB -0.680 17.857 19.000 -0.773 0.000 0.811 226 A HN 0.891 nan 8.150 nan 0.000 0.451 227 M N -3.064 116.061 119.600 -0.791 0.000 2.557 227 M HA 0.050 4.528 4.480 -0.003 0.000 0.259 227 M C 0.738 176.647 176.300 -0.652 0.000 1.086 227 M CA 1.274 56.201 55.300 -0.623 0.000 1.096 227 M CB -0.427 31.798 32.600 -0.625 0.000 1.424 227 M HN 0.305 nan 8.290 nan 0.000 0.488 228 Y N 1.088 121.159 120.300 -0.381 0.000 2.524 228 Y HA 0.502 5.050 4.550 -0.003 0.000 0.266 228 Y C 1.612 177.386 175.900 -0.210 0.000 1.180 228 Y CA 0.053 57.931 58.100 -0.369 0.000 1.244 228 Y CB -0.008 38.083 38.460 -0.616 0.000 1.125 228 Y HN 0.522 nan 8.280 nan 0.000 0.524 229 G N 0.474 109.211 108.800 -0.106 0.000 2.159 229 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.256 229 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.256 229 G C -0.148 174.692 174.900 -0.100 0.000 0.977 229 G CA -0.072 44.987 45.100 -0.068 0.000 0.652 229 G HN 0.275 nan 8.290 nan 0.000 0.531 230 L N 0.592 121.702 121.223 -0.187 0.000 2.289 230 L HA 0.341 4.679 4.340 -0.003 0.000 0.285 230 L C 0.793 177.561 176.870 -0.171 0.000 1.049 230 L CA -0.767 53.893 54.840 -0.301 0.000 0.804 230 L CB 1.428 43.042 42.059 -0.741 0.000 1.195 230 L HN 0.292 nan 8.230 nan 0.000 0.428 231 N N 5.130 123.846 118.700 0.027 0.000 2.434 231 N HA 0.026 4.764 4.740 -0.003 0.000 0.268 231 N C -1.441 174.282 175.510 0.354 0.000 1.256 231 N CA -1.062 52.100 53.050 0.187 0.000 0.914 231 N CB 0.983 39.617 38.487 0.245 0.000 1.088 231 N HN 0.407 nan 8.380 nan 0.000 0.478 232 P HA -0.126 nan 4.420 nan 0.000 0.222 232 P C 0.472 178.078 177.300 0.511 0.000 1.147 232 P CA 0.992 64.364 63.100 0.453 0.000 0.790 232 P CB 0.118 32.020 31.700 0.337 0.000 0.780 233 S N -1.893 114.098 115.700 0.486 0.000 2.622 233 S HA 0.430 4.898 4.470 -0.003 0.000 0.236 233 S C 1.410 176.088 174.600 0.130 0.000 0.956 233 S CA 0.241 58.588 58.200 0.244 0.000 0.971 233 S CB -0.993 62.202 63.200 -0.009 0.000 0.782 233 S HN 0.337 nan 8.310 nan 0.000 0.468 234 G N 2.753 111.652 108.800 0.166 0.000 3.181 234 G HA2 -0.402 3.556 3.960 -0.003 0.000 0.322 234 G HA3 -0.402 3.556 3.960 -0.003 0.000 0.322 234 G C 0.403 175.360 174.900 0.095 0.000 1.246 234 G CA 0.595 45.730 45.100 0.058 0.000 0.989 234 G HN 0.712 nan 8.290 nan 0.000 0.607 235 N N -0.356 118.369 118.700 0.042 0.000 2.381 235 N HA 0.311 5.049 4.740 -0.003 0.000 0.257 235 N C 1.031 176.532 175.510 -0.014 0.000 1.409 235 N CA 0.294 53.365 53.050 0.035 0.000 0.836 235 N CB 0.425 38.933 38.487 0.035 0.000 1.384 235 N HN 0.429 nan 8.380 nan 0.000 0.490 236 K N -0.351 120.018 120.400 -0.051 0.000 2.186 236 K HA 0.283 4.601 4.320 -0.003 0.000 0.202 236 K C -0.122 176.359 176.600 -0.198 0.000 1.052 236 K CA 0.852 57.070 56.287 -0.116 0.000 0.965 236 K CB 0.550 32.967 32.500 -0.138 0.000 0.746 236 K HN 0.137 nan 8.250 nan 0.000 0.457 237 L N -1.152 119.924 121.223 -0.245 0.000 2.409 237 L HA 0.508 4.846 4.340 -0.003 0.000 0.255 237 L C -1.355 175.481 176.870 -0.057 0.000 1.027 237 L CA -1.320 53.307 54.840 -0.354 0.000 0.834 237 L CB 2.049 43.484 42.059 -1.040 0.000 1.426 237 L HN -0.170 nan 8.230 nan 0.000 0.411 238 A N 1.389 124.240 122.820 0.051 0.000 2.292 238 A HA 0.793 5.111 4.320 -0.003 0.000 0.319 238 A C -2.539 175.314 177.584 0.449 0.000 1.206 238 A CA -1.467 50.692 52.037 0.202 0.000 0.835 238 A CB 0.327 19.393 19.000 0.111 0.000 1.164 238 A HN 0.347 nan 8.150 nan 0.000 0.505 239 P HA 0.102 nan 4.420 nan 0.000 0.270 239 P C 0.716 178.030 177.300 0.024 0.000 1.227 239 P CA -0.032 63.108 63.100 0.066 0.000 0.788 239 P CB 0.550 32.131 31.700 -0.198 0.000 0.926 240 S N -0.839 114.781 115.700 -0.134 0.000 2.522 240 S HA 0.042 4.510 4.470 -0.003 0.000 0.227 240 S C 0.102 174.775 174.600 0.122 0.000 0.986 240 S CA 0.657 58.870 58.200 0.022 0.000 0.929 240 S CB -0.798 62.411 63.200 0.015 0.000 0.769 240 S HN 0.604 nan 8.310 nan 0.000 0.529 241 Y N -1.998 118.301 120.300 -0.003 0.000 2.558 241 Y HA 0.717 5.265 4.550 -0.003 0.000 0.333 241 Y C -0.712 175.196 175.900 0.014 0.000 1.125 241 Y CA -2.234 55.867 58.100 0.003 0.000 1.039 241 Y CB 0.417 38.869 38.460 -0.014 0.000 1.331 241 Y HN -0.114 nan 8.280 nan 0.000 0.456 242 A N 4.875 127.785 122.820 0.150 0.000 2.513 242 A HA 0.334 4.653 4.320 -0.003 0.000 0.274 242 A C -0.032 177.602 177.584 0.082 0.000 1.115 242 A CA -0.071 52.011 52.037 0.074 0.000 0.792 242 A CB -0.921 18.133 19.000 0.090 0.000 1.053 242 A HN 0.755 nan 8.150 nan 0.000 0.515 243 L N 1.842 123.029 121.223 -0.061 0.000 2.476 243 L HA 0.320 4.658 4.340 -0.003 0.000 0.255 243 L C 0.880 177.767 176.870 0.029 0.000 1.218 243 L CA -0.016 54.799 54.840 -0.041 0.000 0.819 243 L CB 0.509 42.489 42.059 -0.132 0.000 1.119 243 L HN 0.723 nan 8.230 nan 0.000 0.485 244 K N 1.840 122.263 120.400 0.037 0.000 2.604 244 K HA 0.367 4.685 4.320 -0.003 0.000 0.247 244 K C -2.546 174.078 176.600 0.041 0.000 0.956 244 K CA -1.765 54.548 56.287 0.044 0.000 0.896 244 K CB 1.659 34.192 32.500 0.056 0.000 1.131 244 K HN 0.107 nan 8.250 nan 0.000 0.440 245 P HA -0.114 nan 4.420 nan 0.000 0.259 245 P C -0.563 176.796 177.300 0.099 0.000 1.163 245 P CA 0.434 63.577 63.100 0.071 0.000 0.760 245 P CB 0.968 32.713 31.700 0.075 0.000 0.762 246 A N 4.387 127.295 122.820 0.147 0.000 2.390 246 A HA 0.159 4.478 4.320 -0.003 0.000 0.232 246 A C 0.224 177.962 177.584 0.257 0.000 1.233 246 A CA 0.318 52.470 52.037 0.192 0.000 0.907 246 A CB -0.005 19.113 19.000 0.198 0.000 0.967 246 A HN 0.486 nan 8.150 nan 0.000 0.512 247 L N 0.701 122.064 121.223 0.234 0.000 2.341 247 L HA 0.659 4.997 4.340 -0.003 0.000 0.278 247 L C -0.952 175.983 176.870 0.108 0.000 1.005 247 L CA -0.315 54.618 54.840 0.156 0.000 0.818 247 L CB 1.387 43.508 42.059 0.104 0.000 1.259 247 L HN 0.287 nan 8.230 nan 0.000 0.418 248 R N 4.239 124.783 120.500 0.074 0.000 2.686 248 R HA 0.656 4.994 4.340 -0.003 0.000 0.283 248 R C -1.629 174.687 176.300 0.028 0.000 0.978 248 R CA -0.963 55.179 56.100 0.070 0.000 0.897 248 R CB 2.695 33.038 30.300 0.072 0.000 1.192 248 R HN 0.450 nan 8.270 nan 0.000 0.457 249 L N 1.397 122.607 121.223 -0.023 0.000 2.343 249 L HA 0.496 4.834 4.340 -0.003 0.000 0.278 249 L C -1.087 175.712 176.870 -0.118 0.000 0.996 249 L CA 0.158 54.903 54.840 -0.160 0.000 0.831 249 L CB 2.077 43.952 42.059 -0.306 0.000 1.232 249 L HN 0.569 nan 8.230 nan 0.000 0.413 250 T N 2.800 117.306 114.554 -0.081 0.000 2.912 250 T HA 0.815 5.163 4.350 -0.003 0.000 0.288 250 T C -0.719 173.906 174.700 -0.126 0.000 1.030 250 T CA -0.379 61.693 62.100 -0.046 0.000 1.020 250 T CB 1.867 70.828 68.868 0.155 0.000 1.056 250 T HN 0.667 nan 8.240 nan 0.000 0.480 251 S N 0.382 116.009 115.700 -0.121 0.000 2.929 251 S HA 0.705 5.173 4.470 -0.003 0.000 0.311 251 S C -2.046 172.502 174.600 -0.086 0.000 1.213 251 S CA -0.725 57.396 58.200 -0.132 0.000 0.908 251 S CB 1.454 64.535 63.200 -0.199 0.000 1.287 251 S HN 0.897 nan 8.310 nan 0.000 0.594 252 E N 0.603 120.756 120.200 -0.077 0.000 2.380 252 E HA 0.400 4.748 4.350 -0.003 0.000 0.281 252 E C -1.627 174.952 176.600 -0.035 0.000 0.999 252 E CA -0.741 55.630 56.400 -0.048 0.000 0.800 252 E CB 0.705 30.386 29.700 -0.031 0.000 1.228 252 E HN 0.581 nan 8.360 nan 0.000 0.436 253 L N 4.436 125.646 121.223 -0.021 0.000 2.462 253 L HA 0.198 4.536 4.340 -0.003 0.000 0.272 253 L C 0.989 177.869 176.870 0.017 0.000 1.166 253 L CA 0.158 54.998 54.840 -0.000 0.000 0.880 253 L CB 0.165 42.224 42.059 0.000 0.000 1.142 253 L HN 0.640 nan 8.230 nan 0.000 0.473 254 I N -0.743 119.853 120.570 0.044 0.000 4.081 254 I HA 0.318 4.486 4.170 -0.003 0.000 0.333 254 I C 0.115 176.322 176.117 0.150 0.000 1.413 254 I CA -0.106 61.233 61.300 0.064 0.000 1.110 254 I CB 0.238 38.262 38.000 0.040 0.000 1.082 254 I HN 0.593 nan 8.210 nan 0.000 0.402 255 H N 0.746 119.823 119.070 0.011 0.000 3.153 255 H HA 0.464 5.018 4.556 -0.003 0.000 0.323 255 H C -2.242 173.112 175.328 0.043 0.000 1.096 255 H CA -0.342 55.720 56.048 0.023 0.000 1.385 255 H CB 2.551 32.321 29.762 0.014 0.000 2.027 255 H HN -0.030 nan 8.280 nan 0.000 0.499 256 V N 6.226 125.932 119.914 -0.348 0.000 2.638 256 V HA 0.428 4.546 4.120 -0.003 0.000 0.306 256 V C -0.443 175.508 176.094 -0.239 0.000 1.052 256 V CA -0.721 61.484 62.300 -0.157 0.000 0.885 256 V CB 1.814 33.640 31.823 0.005 0.000 0.999 256 V HN 0.674 nan 8.190 nan 0.000 0.424 257 K N 4.558 124.897 120.400 -0.102 0.000 2.532 257 K HA 0.566 4.884 4.320 -0.003 0.000 0.265 257 K C -1.510 175.003 176.600 -0.146 0.000 0.948 257 K CA -0.888 55.331 56.287 -0.114 0.000 0.842 257 K CB 2.937 35.363 32.500 -0.123 0.000 1.392 257 K HN 0.640 nan 8.250 nan 0.000 0.436 258 R N 2.837 123.117 120.500 -0.368 0.000 2.368 258 R HA 0.543 4.881 4.340 -0.003 0.000 0.302 258 R C -0.779 175.319 176.300 -0.337 0.000 1.002 258 R CA -0.589 55.129 56.100 -0.636 0.000 0.929 258 R CB 0.792 30.401 30.300 -1.152 0.000 1.073 258 R HN 0.656 nan 8.270 nan 0.000 0.464 259 L N 2.979 124.043 121.223 -0.265 0.000 2.342 259 L HA 0.604 4.942 4.340 -0.003 0.000 0.271 259 L C -0.016 176.769 176.870 -0.142 0.000 1.008 259 L CA -1.040 53.713 54.840 -0.146 0.000 0.818 259 L CB 2.015 44.035 42.059 -0.066 0.000 1.296 259 L HN 0.790 nan 8.230 nan 0.000 0.427 260 A N 1.730 124.487 122.820 -0.104 0.000 2.332 260 A HA 0.701 5.019 4.320 -0.003 0.000 0.258 260 A C 0.267 177.809 177.584 -0.069 0.000 1.087 260 A CA -0.072 51.913 52.037 -0.087 0.000 0.802 260 A CB 0.560 19.518 19.000 -0.069 0.000 1.042 260 A HN 0.794 nan 8.150 nan 0.000 0.489 261 A N -0.323 122.460 122.820 -0.061 0.000 2.466 261 A HA 0.489 4.807 4.320 -0.003 0.000 0.238 261 A C 1.544 179.091 177.584 -0.061 0.000 1.074 261 A CA 0.724 52.726 52.037 -0.058 0.000 0.774 261 A CB -0.654 18.318 19.000 -0.047 0.000 1.015 261 A HN 2.748 nan 8.150 nan 0.000 0.498 262 G N 0.109 108.863 108.800 -0.077 0.000 2.176 262 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.253 262 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.253 262 G C 0.009 174.867 174.900 -0.071 0.000 0.979 262 G CA 0.383 45.438 45.100 -0.074 0.000 0.641 262 G HN 0.782 nan 8.290 nan 0.000 0.530 263 E N 0.753 120.912 120.200 -0.070 0.000 2.249 263 E HA 0.532 4.880 4.350 -0.003 0.000 0.280 263 E C 0.811 177.380 176.600 -0.051 0.000 1.016 263 E CA 0.327 56.698 56.400 -0.048 0.000 0.830 263 E CB 1.283 30.963 29.700 -0.033 0.000 1.081 263 E HN 0.440 nan 8.360 nan 0.000 0.395 264 G N 2.291 111.074 108.800 -0.028 0.000 2.420 264 G HA2 0.557 4.516 3.960 -0.003 0.000 0.284 264 G HA3 0.557 4.516 3.960 -0.003 0.000 0.284 264 G C -0.083 174.839 174.900 0.036 0.000 1.177 264 G CA -0.475 44.620 45.100 -0.008 0.000 0.841 264 G HN 0.499 nan 8.290 nan 0.000 0.527 265 I N -0.425 120.201 120.570 0.094 0.000 2.619 265 I HA 0.844 5.012 4.170 -0.003 0.000 0.292 265 I C 0.300 176.464 176.117 0.079 0.000 1.100 265 I CA -0.388 60.970 61.300 0.097 0.000 1.043 265 I CB 2.087 40.185 38.000 0.163 0.000 1.239 265 I HN 1.358 nan 8.210 nan 0.000 0.420 266 G N 3.216 112.011 108.800 -0.010 0.000 2.757 266 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.638 266 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.638 266 G C -1.131 173.742 174.900 -0.044 0.000 1.344 266 G CA -0.783 44.281 45.100 -0.060 0.000 0.855 266 G HN 0.818 nan 8.290 nan 0.000 0.537 267 Y N 0.879 121.214 120.300 0.059 0.000 2.497 267 Y HA 0.346 4.894 4.550 -0.003 0.000 0.334 267 Y C 1.987 177.911 175.900 0.040 0.000 1.199 267 Y CA 1.628 59.756 58.100 0.048 0.000 1.425 267 Y CB 0.982 39.472 38.460 0.051 0.000 1.291 267 Y HN 2.127 nan 8.280 nan 0.000 0.562 268 G N 1.499 110.432 108.800 0.222 0.000 2.196 268 G HA2 -0.426 3.532 3.960 -0.003 0.000 0.268 268 G HA3 -0.426 3.532 3.960 -0.003 0.000 0.268 268 G C 0.481 175.435 174.900 0.090 0.000 0.975 268 G CA 0.607 45.780 45.100 0.122 0.000 0.648 268 G HN 0.895 nan 8.290 nan 0.000 0.538 269 E N -0.434 119.822 120.200 0.094 0.000 2.252 269 E HA -0.289 4.059 4.350 -0.003 0.000 0.218 269 E C 1.449 178.093 176.600 0.074 0.000 1.253 269 E CA 1.404 57.846 56.400 0.070 0.000 0.705 269 E CB -1.398 28.326 29.700 0.041 0.000 1.172 269 E HN 1.194 nan 8.360 nan 0.000 0.369 270 T N -1.124 113.492 114.554 0.104 0.000 2.995 270 T HA -0.108 4.240 4.350 -0.003 0.000 0.269 270 T C 0.429 175.223 174.700 0.157 0.000 1.091 270 T CA 1.033 63.197 62.100 0.106 0.000 1.128 270 T CB -0.036 68.893 68.868 0.102 0.000 0.891 270 T HN 0.379 nan 8.240 nan 0.000 0.492 271 Y N 1.876 122.189 120.300 0.022 0.000 2.409 271 Y HA 0.545 5.093 4.550 -0.004 0.000 0.343 271 Y C -1.046 174.862 175.900 0.013 0.000 0.973 271 Y CA -1.985 56.127 58.100 0.019 0.000 1.064 271 Y CB 2.118 40.593 38.460 0.024 0.000 1.207 271 Y HN 0.165 nan 8.280 nan 0.000 0.452 272 V N 2.272 121.755 119.914 -0.719 0.000 2.577 272 V HA 0.529 4.647 4.120 -0.003 0.000 0.303 272 V C -0.214 175.443 176.094 -0.729 0.000 1.042 272 V CA -0.615 61.377 62.300 -0.514 0.000 0.872 272 V CB 0.826 32.495 31.823 -0.257 0.000 0.998 272 V HN 0.920 nan 8.190 nan 0.000 0.423 273 T N 0.267 114.575 114.554 -0.410 0.000 2.933 273 T HA 0.142 4.490 4.350 -0.003 0.000 0.306 273 T C 0.574 175.162 174.700 -0.187 0.000 1.045 273 T CA 0.746 62.708 62.100 -0.231 0.000 1.143 273 T CB 1.123 69.949 68.868 -0.070 0.000 1.003 273 T HN 0.972 nan 8.240 nan 0.000 0.540 274 E N 1.363 121.496 120.200 -0.112 0.000 2.415 274 E HA 0.459 4.807 4.350 -0.003 0.000 0.197 274 E C 0.478 177.058 176.600 -0.034 0.000 1.007 274 E CA 0.595 56.954 56.400 -0.069 0.000 0.890 274 E CB 0.269 29.952 29.700 -0.029 0.000 0.891 274 E HN 0.988 nan 8.360 nan 0.000 0.496 275 A N -0.604 122.203 122.820 -0.022 0.000 2.428 275 A HA 0.328 4.646 4.320 -0.003 0.000 0.304 275 A C -1.347 176.223 177.584 -0.024 0.000 1.085 275 A CA -0.813 51.214 52.037 -0.017 0.000 0.605 275 A CB 0.310 19.312 19.000 0.003 0.000 1.393 275 A HN -0.052 nan 8.150 nan 0.000 0.541 276 E N 1.409 121.588 120.200 -0.035 0.000 2.729 276 E HA 0.154 4.502 4.350 -0.003 0.000 0.246 276 E C -0.395 176.166 176.600 -0.064 0.000 0.984 276 E CA 0.997 57.347 56.400 -0.083 0.000 0.951 276 E CB 0.104 29.763 29.700 -0.069 0.000 0.914 276 E HN 0.471 nan 8.360 nan 0.000 0.509 277 E N 2.106 122.229 120.200 -0.128 0.000 2.340 277 E HA 0.296 4.644 4.350 -0.003 0.000 0.273 277 E C -1.005 175.499 176.600 -0.160 0.000 0.891 277 E CA -0.740 55.639 56.400 -0.035 0.000 0.757 277 E CB 1.179 30.919 29.700 0.066 0.000 1.231 277 E HN 0.303 nan 8.360 nan 0.000 0.439 278 W N 3.715 125.028 121.300 0.022 0.000 2.291 278 W HA 0.350 5.008 4.660 -0.003 0.000 0.312 278 W C -0.590 175.933 176.519 0.007 0.000 1.061 278 W CA -0.465 56.882 57.345 0.003 0.000 1.296 278 W CB 0.628 30.083 29.460 -0.009 0.000 1.223 278 W HN 0.196 nan 8.180 nan 0.000 0.421 279 I N 3.800 124.463 120.570 0.155 0.000 2.339 279 I HA 0.474 4.642 4.170 -0.003 0.000 0.290 279 I C 0.722 176.902 176.117 0.105 0.000 0.994 279 I CA -0.829 60.540 61.300 0.114 0.000 1.191 279 I CB 0.621 38.671 38.000 0.083 0.000 1.343 279 I HN 0.503 nan 8.210 nan 0.000 0.458 280 G N 4.163 113.018 108.800 0.091 0.000 2.388 280 G HA2 0.558 4.516 3.960 -0.003 0.000 0.330 280 G HA3 0.558 4.516 3.960 -0.003 0.000 0.330 280 G C -0.603 174.343 174.900 0.076 0.000 1.142 280 G CA -0.253 44.892 45.100 0.074 0.000 0.908 280 G HN 0.486 nan 8.290 nan 0.000 0.473 281 T N 1.204 115.818 114.554 0.100 0.000 2.767 281 T HA 0.452 4.800 4.350 -0.003 0.000 0.288 281 T C -0.004 174.718 174.700 0.037 0.000 0.963 281 T CA -0.178 61.970 62.100 0.082 0.000 1.019 281 T CB 1.413 70.350 68.868 0.116 0.000 0.923 281 T HN 0.287 nan 8.240 nan 0.000 0.468 282 V N 6.705 126.623 119.914 0.005 0.000 2.417 282 V HA 0.372 4.490 4.120 -0.003 0.000 0.291 282 V C -1.893 174.167 176.094 -0.056 0.000 1.024 282 V CA -2.184 60.093 62.300 -0.039 0.000 0.861 282 V CB 1.713 33.493 31.823 -0.071 0.000 0.985 282 V HN 0.684 nan 8.190 nan 0.000 0.436 283 P HA 0.307 nan 4.420 nan 0.000 0.225 283 P C -0.549 176.683 177.300 -0.113 0.000 1.768 283 P CA 0.389 63.443 63.100 -0.077 0.000 0.943 283 P CB 0.313 31.976 31.700 -0.063 0.000 1.936 284 I N -0.214 120.282 120.570 -0.122 0.000 2.644 284 I HA 0.681 4.849 4.170 -0.003 0.000 0.291 284 I C -0.794 175.300 176.117 -0.038 0.000 1.180 284 I CA -0.626 60.591 61.300 -0.138 0.000 1.040 284 I CB 2.270 40.090 38.000 -0.299 0.000 1.255 284 I HN 0.124 nan 8.210 nan 0.000 0.422 285 G N 4.021 112.825 108.800 0.007 0.000 3.176 285 G HA2 0.268 4.226 3.960 -0.003 0.000 0.272 285 G HA3 0.268 4.226 3.960 -0.003 0.000 0.272 285 G C -0.292 174.687 174.900 0.132 0.000 1.349 285 G CA -0.149 44.972 45.100 0.035 0.000 0.953 285 G HN 0.707 nan 8.290 nan 0.000 0.559 286 Y N -1.344 119.063 120.300 0.178 0.000 2.293 286 Y HA 0.219 4.768 4.550 -0.002 0.000 0.291 286 Y C 2.602 178.572 175.900 0.118 0.000 1.137 286 Y CA 1.234 59.422 58.100 0.148 0.000 1.202 286 Y CB -0.943 37.572 38.460 0.092 0.000 0.990 286 Y HN 0.339 nan 8.280 nan 0.000 0.537 287 A N 0.553 123.372 122.820 -0.002 0.000 2.186 287 A HA -0.153 4.165 4.320 -0.003 0.000 0.219 287 A C 1.519 179.146 177.584 0.072 0.000 1.159 287 A CA 1.726 53.800 52.037 0.062 0.000 0.680 287 A CB -0.686 18.277 19.000 -0.062 0.000 0.787 287 A HN 0.612 nan 8.150 nan 0.000 0.467 288 D N -2.126 118.328 120.400 0.089 0.000 2.379 288 D HA 0.257 4.895 4.640 -0.003 0.000 0.208 288 D C 1.375 177.806 176.300 0.220 0.000 1.065 288 D CA 1.039 55.095 54.000 0.094 0.000 0.848 288 D CB 0.610 41.429 40.800 0.032 0.000 0.949 288 D HN 0.561 nan 8.370 nan 0.000 0.509 289 G N 0.751 109.718 108.800 0.278 0.000 2.231 289 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.206 289 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.206 289 G C 0.009 175.162 174.900 0.421 0.000 0.996 289 G CA -0.351 44.955 45.100 0.343 0.000 0.645 289 G HN 0.331 nan 8.290 nan 0.000 0.498 290 W N 4.200 125.619 121.300 0.199 0.000 2.081 290 W HA 0.544 5.203 4.660 -0.002 0.000 0.433 290 W C 0.553 177.176 176.519 0.172 0.000 0.876 290 W CA -0.576 56.869 57.345 0.166 0.000 1.631 290 W CB -0.396 29.126 29.460 0.104 0.000 1.757 290 W HN 0.091 nan 8.180 nan 0.000 0.298 291 L N 4.549 125.772 121.223 0.000 0.000 2.503 291 L HA -0.094 4.244 4.340 -0.003 0.000 0.287 291 L C 1.899 178.748 176.870 -0.034 0.000 1.252 291 L CA 0.397 55.241 54.840 0.008 0.000 0.835 291 L CB 0.303 42.327 42.059 -0.059 0.000 1.099 291 L HN 0.406 nan 8.230 nan 0.000 0.516 292 R N 0.147 120.652 120.500 0.008 0.000 2.096 292 R HA -0.156 4.183 4.340 -0.003 0.000 0.235 292 R C 1.552 177.781 176.300 -0.119 0.000 1.127 292 R CA 1.319 57.401 56.100 -0.030 0.000 0.968 292 R CB -0.369 29.849 30.300 -0.136 0.000 0.861 292 R HN 0.553 nan 8.270 nan 0.000 0.440 293 H N 0.207 119.208 119.070 -0.114 0.000 2.566 293 H HA 0.037 4.590 4.556 -0.005 0.000 0.277 293 H C 1.184 176.424 175.328 -0.148 0.000 1.046 293 H CA 0.513 56.494 56.048 -0.112 0.000 1.172 293 H CB -0.057 29.634 29.762 -0.117 0.000 1.319 293 H HN 0.102 nan 8.280 nan 0.000 0.621 294 L N -0.498 120.637 121.223 -0.146 0.000 2.592 294 L HA -0.024 4.315 4.340 -0.003 0.000 0.227 294 L C 1.890 178.744 176.870 -0.026 0.000 1.127 294 L CA 0.142 54.846 54.840 -0.227 0.000 0.884 294 L CB -0.033 41.638 42.059 -0.647 0.000 1.065 294 L HN 0.355 nan 8.230 nan 0.000 0.457 295 Q N 0.569 120.366 119.800 -0.006 0.000 2.045 295 Q HA -0.284 4.054 4.340 -0.003 0.000 0.215 295 Q C 2.040 178.084 176.000 0.073 0.000 1.026 295 Q CA 2.132 57.957 55.803 0.038 0.000 0.885 295 Q CB -0.552 28.188 28.738 0.003 0.000 0.984 295 Q HN 0.627 nan 8.270 nan 0.000 0.414 296 G N -0.683 108.163 108.800 0.077 0.000 2.776 296 G HA2 -0.122 3.836 3.960 -0.003 0.000 0.209 296 G HA3 -0.122 3.836 3.960 -0.003 0.000 0.209 296 G C 0.224 175.209 174.900 0.141 0.000 1.145 296 G CA -0.367 44.785 45.100 0.086 0.000 0.791 296 G HN 0.104 nan 8.290 nan 0.000 0.530 297 F N 2.571 122.531 119.950 0.016 0.000 2.539 297 F HA 0.395 4.920 4.527 -0.004 0.000 0.340 297 F C 0.957 176.809 175.800 0.087 0.000 1.185 297 F CA -0.072 57.955 58.000 0.046 0.000 1.333 297 F CB 0.994 40.009 39.000 0.026 0.000 1.152 297 F HN -0.005 nan 8.300 nan 0.000 0.602 298 T N 2.810 117.091 114.554 -0.456 0.000 2.841 298 T HA 0.666 5.014 4.350 -0.003 0.000 0.283 298 T C -0.580 173.987 174.700 -0.223 0.000 1.000 298 T CA -0.610 61.348 62.100 -0.236 0.000 0.977 298 T CB 0.914 69.648 68.868 -0.224 0.000 0.979 298 T HN 0.654 nan 8.240 nan 0.000 0.446 299 V N 1.168 121.083 119.914 0.002 0.000 3.177 299 V HA 0.800 4.918 4.120 -0.003 0.000 0.319 299 V C -0.495 175.595 176.094 -0.006 0.000 1.125 299 V CA -1.501 60.830 62.300 0.053 0.000 1.029 299 V CB 1.092 32.979 31.823 0.107 0.000 1.119 299 V HN 0.956 nan 8.190 nan 0.000 0.452 300 L N 1.542 122.763 121.223 -0.004 0.000 2.325 300 L HA 0.858 5.196 4.340 -0.003 0.000 0.278 300 L C -0.577 176.278 176.870 -0.026 0.000 1.023 300 L CA -0.810 54.019 54.840 -0.019 0.000 0.811 300 L CB 1.684 43.734 42.059 -0.015 0.000 1.249 300 L HN 0.600 nan 8.230 nan 0.000 0.431 301 V N 3.216 123.112 119.914 -0.029 0.000 2.711 301 V HA 0.354 4.472 4.120 -0.003 0.000 0.304 301 V C -0.401 175.671 176.094 -0.037 0.000 1.097 301 V CA -0.444 61.836 62.300 -0.034 0.000 0.906 301 V CB 1.731 33.534 31.823 -0.033 0.000 1.015 301 V HN 0.915 nan 8.190 nan 0.000 0.427 302 N N 4.660 123.337 118.700 -0.039 0.000 2.716 302 N HA -0.209 4.529 4.740 -0.003 0.000 0.250 302 N C 1.109 176.598 175.510 -0.035 0.000 1.033 302 N CA 1.904 54.930 53.050 -0.039 0.000 0.727 302 N CB -1.076 37.383 38.487 -0.047 0.000 0.950 302 N HN 1.947 nan 8.380 nan 0.000 0.541 303 G N -1.410 107.371 108.800 -0.030 0.000 2.155 303 G HA2 -0.353 3.605 3.960 -0.003 0.000 0.257 303 G HA3 -0.353 3.605 3.960 -0.003 0.000 0.257 303 G C -0.023 174.861 174.900 -0.026 0.000 0.983 303 G CA 1.032 46.117 45.100 -0.026 0.000 0.676 303 G HN 0.553 nan 8.290 nan 0.000 0.528 304 K N 0.089 120.472 120.400 -0.029 0.000 2.316 304 K HA 0.499 4.817 4.320 -0.003 0.000 0.251 304 K C 0.388 176.970 176.600 -0.031 0.000 0.934 304 K CA -1.041 55.229 56.287 -0.029 0.000 0.802 304 K CB 1.642 34.124 32.500 -0.030 0.000 1.171 304 K HN 0.180 nan 8.250 nan 0.000 0.426 305 R N 0.871 121.350 120.500 -0.034 0.000 2.543 305 R HA 0.247 4.585 4.340 -0.003 0.000 0.277 305 R C -0.533 175.747 176.300 -0.033 0.000 1.074 305 R CA -0.265 55.808 56.100 -0.046 0.000 1.076 305 R CB 0.314 30.577 30.300 -0.062 0.000 0.993 305 R HN 0.526 nan 8.270 nan 0.000 0.459 306 C N 1.789 121.071 119.300 -0.031 0.000 2.431 306 C HA 0.216 4.674 4.460 -0.003 0.000 0.321 306 C C 0.255 175.240 174.990 -0.009 0.000 1.202 306 C CA -0.865 58.146 59.018 -0.011 0.000 1.398 306 C CB 1.331 29.071 27.740 0.000 0.000 2.047 306 C HN 0.773 nan 8.230 nan 0.000 0.465 307 E N 2.135 122.327 120.200 -0.013 0.000 2.344 307 E HA 0.277 4.625 4.350 -0.003 0.000 0.270 307 E C -0.618 175.974 176.600 -0.012 0.000 1.021 307 E CA -0.071 56.318 56.400 -0.018 0.000 0.887 307 E CB 0.592 30.269 29.700 -0.038 0.000 0.997 307 E HN 0.569 nan 8.360 nan 0.000 0.429 308 I N 4.948 125.542 120.570 0.041 0.000 2.496 308 I HA 0.038 4.206 4.170 -0.003 0.000 0.285 308 I C -0.040 176.042 176.117 -0.058 0.000 1.080 308 I CA -0.412 60.929 61.300 0.067 0.000 1.404 308 I CB 0.891 39.009 38.000 0.196 0.000 1.403 308 I HN 0.278 nan 8.210 nan 0.000 0.539 309 V N 3.532 123.347 119.914 -0.165 0.000 2.513 309 V HA 1.014 5.132 4.120 -0.003 0.000 0.299 309 V C 0.211 176.155 176.094 -0.250 0.000 1.035 309 V CA -0.284 61.775 62.300 -0.402 0.000 0.889 309 V CB 0.762 31.893 31.823 -1.153 0.000 0.988 309 V HN 1.103 nan 8.190 nan 0.000 0.440 310 G N 2.985 111.706 108.800 -0.130 0.000 2.730 310 G HA2 -0.068 3.890 3.960 -0.003 0.000 0.686 310 G HA3 -0.068 3.890 3.960 -0.003 0.000 0.686 310 G C -0.523 174.410 174.900 0.055 0.000 1.343 310 G CA -0.483 44.642 45.100 0.042 0.000 0.826 310 G HN 1.247 nan 8.290 nan 0.000 0.582 311 R N -0.812 119.743 120.500 0.091 0.000 2.522 311 R HA 0.393 4.731 4.340 -0.003 0.000 0.284 311 R C 0.858 177.250 176.300 0.154 0.000 1.032 311 R CA -0.075 56.100 56.100 0.125 0.000 1.049 311 R CB 0.477 30.898 30.300 0.202 0.000 0.956 311 R HN 0.719 nan 8.270 nan 0.000 0.422 312 V N 5.513 125.534 119.914 0.177 0.000 2.529 312 V HA -0.026 4.092 4.120 -0.003 0.000 0.292 312 V C 0.664 176.957 176.094 0.333 0.000 1.028 312 V CA -0.256 62.188 62.300 0.241 0.000 1.074 312 V CB 0.270 32.256 31.823 0.272 0.000 0.958 312 V HN 0.832 nan 8.190 nan 0.000 0.481 313 C N 4.908 124.337 119.300 0.214 0.000 2.574 313 C HA 0.199 4.657 4.460 -0.003 0.000 0.335 313 C C 2.075 176.913 174.990 -0.252 0.000 1.493 313 C CA -0.376 58.744 59.018 0.170 0.000 2.217 313 C CB 0.683 28.463 27.740 0.066 0.000 2.056 313 C HN 1.011 nan 8.230 nan 0.000 0.607 314 M N 0.887 120.179 119.600 -0.514 0.000 2.132 314 M HA -0.104 4.374 4.480 -0.003 0.000 0.263 314 M C 0.700 176.688 176.300 -0.520 0.000 1.065 314 M CA 1.940 56.581 55.300 -1.099 0.000 1.122 314 M CB -0.139 32.151 32.600 -0.516 0.000 1.365 314 M HN 0.679 nan 8.290 nan 0.000 0.411 315 D N 0.177 120.432 120.400 -0.240 0.000 2.469 315 D HA 0.115 4.753 4.640 -0.003 0.000 0.215 315 D C -0.149 176.101 176.300 -0.084 0.000 1.154 315 D CA 0.138 54.056 54.000 -0.136 0.000 0.832 315 D CB 0.507 41.249 40.800 -0.096 0.000 1.008 315 D HN 0.562 nan 8.370 nan 0.000 0.506 316 Q N -0.195 119.570 119.800 -0.058 0.000 2.776 316 Q HA 0.450 4.788 4.340 -0.003 0.000 0.289 316 Q C -1.276 174.745 176.000 0.035 0.000 0.912 316 Q CA -0.927 54.864 55.803 -0.019 0.000 0.789 316 Q CB 1.435 30.154 28.738 -0.031 0.000 1.498 316 Q HN 0.147 nan 8.270 nan 0.000 0.408 317 C N -0.891 118.440 119.300 0.052 0.000 3.171 317 C HA 0.924 5.382 4.460 -0.003 0.000 0.308 317 C C -0.871 174.156 174.990 0.062 0.000 1.334 317 C CA -0.858 58.217 59.018 0.095 0.000 1.473 317 C CB 0.998 28.861 27.740 0.205 0.000 1.866 317 C HN 0.884 nan 8.230 nan 0.000 0.465 318 M N 2.371 122.005 119.600 0.057 0.000 2.364 318 M HA 0.714 5.192 4.480 -0.003 0.000 0.334 318 M C -0.311 176.005 176.300 0.026 0.000 1.107 318 M CA -0.665 54.658 55.300 0.039 0.000 0.988 318 M CB 1.404 34.020 32.600 0.027 0.000 1.673 318 M HN 0.767 nan 8.290 nan 0.000 0.441 319 I N -0.489 120.099 120.570 0.030 0.000 2.509 319 I HA 0.647 4.815 4.170 -0.003 0.000 0.293 319 I C -0.361 175.771 176.117 0.024 0.000 1.020 319 I CA -1.026 60.286 61.300 0.020 0.000 1.088 319 I CB 1.848 39.867 38.000 0.033 0.000 1.267 319 I HN 0.668 nan 8.210 nan 0.000 0.430 320 R N 6.690 127.193 120.500 0.005 0.000 2.242 320 R HA 0.466 4.804 4.340 -0.003 0.000 0.334 320 R C -1.135 175.205 176.300 0.068 0.000 1.071 320 R CA -0.450 55.680 56.100 0.049 0.000 0.922 320 R CB 0.511 30.831 30.300 0.034 0.000 1.023 320 R HN 0.788 nan 8.270 nan 0.000 0.458 321 L N 3.792 125.080 121.223 0.109 0.000 2.453 321 L HA 0.219 4.557 4.340 -0.003 0.000 0.261 321 L C 1.540 178.456 176.870 0.076 0.000 1.179 321 L CA -0.233 54.652 54.840 0.075 0.000 0.813 321 L CB 1.084 43.186 42.059 0.072 0.000 1.110 321 L HN 0.779 nan 8.230 nan 0.000 0.466 322 A N 2.037 124.863 122.820 0.011 0.000 1.826 322 A HA 0.026 4.344 4.320 -0.003 0.000 0.214 322 A C 0.662 178.222 177.584 -0.039 0.000 1.212 322 A CA 0.922 52.961 52.037 0.002 0.000 0.605 322 A CB -0.114 18.872 19.000 -0.024 0.000 0.861 322 A HN 0.803 nan 8.150 nan 0.000 0.447 323 E N -0.756 119.353 120.200 -0.152 0.000 2.299 323 E HA 0.386 4.734 4.350 -0.003 0.000 0.265 323 E C -0.918 175.325 176.600 -0.595 0.000 0.911 323 E CA -0.800 55.413 56.400 -0.311 0.000 0.789 323 E CB 1.508 31.082 29.700 -0.210 0.000 1.246 323 E HN 0.479 nan 8.360 nan 0.000 0.427 324 E N 1.232 120.774 120.200 -1.095 0.000 2.708 324 E HA 0.005 4.353 4.350 -0.003 0.000 0.260 324 E C -1.226 174.988 176.600 -0.644 0.000 0.937 324 E CA 0.305 55.839 56.400 -1.444 0.000 0.953 324 E CB 0.472 29.248 29.700 -1.541 0.000 0.915 324 E HN 0.132 nan 8.360 nan 0.000 0.487 325 V N 6.379 126.019 119.914 -0.457 0.000 3.012 325 V HA 0.389 4.507 4.120 -0.003 0.000 0.307 325 V C -2.143 173.869 176.094 -0.135 0.000 1.166 325 V CA -1.349 60.814 62.300 -0.228 0.000 0.974 325 V CB 1.981 33.710 31.823 -0.158 0.000 1.040 325 V HN 0.813 nan 8.190 nan 0.000 0.428 326 P HA 0.364 nan 4.420 nan 0.000 0.277 326 P C -0.503 176.777 177.300 -0.034 0.000 1.271 326 P CA -0.173 62.896 63.100 -0.050 0.000 0.795 326 P CB 1.172 32.846 31.700 -0.043 0.000 1.101 327 V N -3.919 115.985 119.914 -0.017 0.000 2.834 327 V HA 0.651 4.769 4.120 -0.003 0.000 0.301 327 V C 1.171 177.261 176.094 -0.007 0.000 1.066 327 V CA 0.553 62.850 62.300 -0.005 0.000 1.052 327 V CB -0.109 31.724 31.823 0.016 0.000 1.021 327 V HN 1.010 nan 8.190 nan 0.000 0.480 328 G N 2.189 110.985 108.800 -0.007 0.000 2.436 328 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.204 328 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.204 328 G C -1.524 173.366 174.900 -0.018 0.000 1.026 328 G CA -0.100 44.995 45.100 -0.009 0.000 0.658 328 G HN 0.954 nan 8.290 nan 0.000 0.499 329 P HA 0.413 nan 4.420 nan 0.000 0.268 329 P C 0.476 177.757 177.300 -0.032 0.000 1.204 329 P CA 0.264 63.346 63.100 -0.031 0.000 0.768 329 P CB 1.614 33.290 31.700 -0.039 0.000 0.842 330 V N 4.641 124.534 119.914 -0.034 0.000 2.655 330 V HA 0.036 4.154 4.120 -0.003 0.000 0.300 330 V C -0.242 175.825 176.094 -0.045 0.000 1.044 330 V CA 0.054 62.331 62.300 -0.038 0.000 1.095 330 V CB 0.593 32.393 31.823 -0.038 0.000 0.952 330 V HN 0.238 nan 8.190 nan 0.000 0.485 331 V N 6.144 126.024 119.914 -0.056 0.000 2.347 331 V HA 0.327 4.445 4.120 -0.003 0.000 0.280 331 V C 0.445 176.492 176.094 -0.078 0.000 1.021 331 V CA -0.327 61.933 62.300 -0.066 0.000 0.847 331 V CB 1.345 33.119 31.823 -0.082 0.000 0.990 331 V HN 0.989 nan 8.190 nan 0.000 0.444 332 T N 6.911 121.431 114.554 -0.056 0.000 2.747 332 T HA 0.385 4.733 4.350 -0.003 0.000 0.301 332 T C 1.207 175.888 174.700 -0.031 0.000 0.952 332 T CA -0.152 61.920 62.100 -0.045 0.000 0.983 332 T CB 0.658 69.512 68.868 -0.022 0.000 0.930 332 T HN 0.427 nan 8.240 nan 0.000 0.494 333 L N 3.257 124.427 121.223 -0.088 0.000 2.068 333 L HA 0.187 4.525 4.340 -0.003 0.000 0.204 333 L C 0.477 177.450 176.870 0.173 0.000 1.076 333 L CA 0.628 55.423 54.840 -0.075 0.000 0.753 333 L CB 0.087 41.840 42.059 -0.510 0.000 0.910 333 L HN 0.349 nan 8.230 nan 0.000 0.439 334 V N -0.489 119.488 119.914 0.105 0.000 2.638 334 V HA 0.845 4.963 4.120 -0.003 0.000 0.306 334 V C 0.064 176.218 176.094 0.100 0.000 1.052 334 V CA -0.262 62.144 62.300 0.178 0.000 0.885 334 V CB 1.186 33.132 31.823 0.206 0.000 0.999 334 V HN 0.440 nan 8.190 nan 0.000 0.424 335 G N 4.542 113.405 108.800 0.105 0.000 2.334 335 G HA2 0.075 4.033 3.960 -0.003 0.000 0.315 335 G HA3 0.075 4.033 3.960 -0.003 0.000 0.315 335 G C -1.475 173.453 174.900 0.047 0.000 1.284 335 G CA -0.964 44.173 45.100 0.063 0.000 0.985 335 G HN 0.582 nan 8.290 nan 0.000 0.504 336 K N -0.069 120.345 120.400 0.023 0.000 2.156 336 K HA 0.669 4.987 4.320 -0.003 0.000 0.250 336 K C -1.414 175.183 176.600 -0.004 0.000 0.955 336 K CA -0.736 55.560 56.287 0.014 0.000 0.855 336 K CB 2.115 34.623 32.500 0.014 0.000 1.101 336 K HN 0.597 nan 8.250 nan 0.000 0.434 337 D N 0.152 120.549 120.400 -0.005 0.000 2.484 337 D HA 0.302 4.940 4.640 -0.003 0.000 0.206 337 D C 0.077 176.369 176.300 -0.014 0.000 1.322 337 D CA 0.804 54.795 54.000 -0.015 0.000 0.913 337 D CB 0.789 41.577 40.800 -0.020 0.000 1.559 337 D HN 0.690 nan 8.370 nan 0.000 0.565 338 G N 3.869 112.661 108.800 -0.015 0.000 2.528 338 G HA2 -0.328 3.631 3.960 -0.003 0.000 0.262 338 G HA3 -0.328 3.631 3.960 -0.003 0.000 0.262 338 G C 0.676 175.571 174.900 -0.008 0.000 1.200 338 G CA 0.178 45.270 45.100 -0.013 0.000 0.951 338 G HN 0.552 nan 8.290 nan 0.000 0.566 339 N N 2.023 120.719 118.700 -0.007 0.000 2.398 339 N HA 0.093 4.831 4.740 -0.003 0.000 0.188 339 N C 0.350 175.860 175.510 -0.000 0.000 1.122 339 N CA 0.822 53.870 53.050 -0.003 0.000 0.866 339 N CB 0.237 38.722 38.487 -0.003 0.000 0.970 339 N HN 0.584 nan 8.380 nan 0.000 0.462 340 E N 0.864 121.062 120.200 -0.003 0.000 2.222 340 E HA 0.290 4.638 4.350 -0.003 0.000 0.272 340 E C -0.357 176.248 176.600 0.008 0.000 0.982 340 E CA -0.264 56.135 56.400 -0.002 0.000 0.842 340 E CB 2.179 31.870 29.700 -0.014 0.000 1.144 340 E HN 0.182 nan 8.360 nan 0.000 0.397 341 E N 1.789 122.001 120.200 0.019 0.000 2.321 341 E HA 0.256 4.604 4.350 -0.003 0.000 0.278 341 E C -1.283 175.357 176.600 0.065 0.000 0.902 341 E CA -0.672 55.752 56.400 0.041 0.000 0.758 341 E CB 1.206 30.934 29.700 0.046 0.000 1.213 341 E HN 0.143 nan 8.360 nan 0.000 0.426 342 N N 2.342 121.103 118.700 0.103 0.000 2.469 342 N HA 0.288 5.026 4.740 -0.003 0.000 0.253 342 N C -1.304 174.336 175.510 0.217 0.000 0.970 342 N CA -0.220 52.942 53.050 0.186 0.000 0.940 342 N CB 1.884 40.526 38.487 0.258 0.000 1.128 342 N HN 0.396 nan 8.380 nan 0.000 0.503 343 T N 2.324 117.010 114.554 0.221 0.000 2.909 343 T HA 0.247 4.595 4.350 -0.003 0.000 0.289 343 T C 2.013 176.854 174.700 0.235 0.000 1.005 343 T CA -0.458 61.761 62.100 0.200 0.000 1.084 343 T CB 1.070 70.037 68.868 0.166 0.000 0.975 343 T HN 0.307 nan 8.240 nan 0.000 0.509 344 L N 1.730 123.080 121.223 0.213 0.000 2.127 344 L HA -0.146 4.193 4.340 -0.003 0.000 0.211 344 L C 2.861 179.856 176.870 0.208 0.000 1.089 344 L CA 1.112 56.081 54.840 0.216 0.000 0.757 344 L CB -0.240 41.936 42.059 0.195 0.000 0.899 344 L HN 0.634 nan 8.230 nan 0.000 0.434 345 Q N -0.355 119.589 119.800 0.240 0.000 2.084 345 Q HA -0.206 4.132 4.340 -0.003 0.000 0.202 345 Q C 2.226 178.309 176.000 0.138 0.000 0.978 345 Q CA 1.759 57.686 55.803 0.207 0.000 0.844 345 Q CB -0.172 28.691 28.738 0.209 0.000 0.898 345 Q HN 0.519 nan 8.270 nan 0.000 0.426 346 M N -0.873 118.839 119.600 0.187 0.000 2.086 346 M HA -0.182 4.296 4.480 -0.003 0.000 0.261 346 M C 2.234 178.628 176.300 0.158 0.000 1.067 346 M CA 1.203 56.649 55.300 0.245 0.000 1.116 346 M CB -0.329 32.497 32.600 0.378 0.000 1.348 346 M HN -0.035 nan 8.290 nan 0.000 0.407 347 V N 0.397 120.321 119.914 0.017 0.000 2.287 347 V HA -0.292 3.826 4.120 -0.003 0.000 0.248 347 V C 2.633 178.575 176.094 -0.252 0.000 1.053 347 V CA 2.036 64.101 62.300 -0.393 0.000 1.027 347 V CB -1.342 30.324 31.823 -0.262 0.000 0.646 347 V HN 0.549 nan 8.190 nan 0.000 0.447 348 A N -0.232 122.531 122.820 -0.096 0.000 1.892 348 A HA -0.304 4.014 4.320 -0.003 0.000 0.218 348 A C 2.164 179.693 177.584 -0.091 0.000 1.188 348 A CA 2.220 54.202 52.037 -0.091 0.000 0.631 348 A CB -0.590 18.379 19.000 -0.051 0.000 0.822 348 A HN 0.639 nan 8.150 nan 0.000 0.447 349 E N -0.844 119.330 120.200 -0.044 0.000 2.110 349 E HA -0.226 4.122 4.350 -0.003 0.000 0.193 349 E C 2.071 178.654 176.600 -0.029 0.000 0.988 349 E CA 1.438 57.826 56.400 -0.020 0.000 0.804 349 E CB -0.089 29.628 29.700 0.030 0.000 0.745 349 E HN 0.492 nan 8.360 nan 0.000 0.458 350 K N 0.600 120.971 120.400 -0.049 0.000 2.148 350 K HA -0.103 4.215 4.320 -0.003 0.000 0.204 350 K C 1.417 177.956 176.600 -0.103 0.000 1.050 350 K CA 0.815 57.070 56.287 -0.052 0.000 0.942 350 K CB 0.013 32.435 32.500 -0.130 0.000 0.724 350 K HN 0.016 nan 8.250 nan 0.000 0.446 351 L N 1.451 122.579 121.223 -0.159 0.000 2.592 351 L HA 0.181 4.519 4.340 -0.003 0.000 0.227 351 L C -0.331 176.450 176.870 -0.149 0.000 1.127 351 L CA 0.852 55.593 54.840 -0.165 0.000 0.884 351 L CB -0.603 41.336 42.059 -0.200 0.000 1.065 351 L HN 0.290 nan 8.230 nan 0.000 0.457 352 E N -0.169 119.964 120.200 -0.112 0.000 2.389 352 E HA -0.211 4.137 4.350 -0.003 0.000 0.243 352 E C 0.181 176.719 176.600 -0.104 0.000 1.154 352 E CA 0.656 56.996 56.400 -0.098 0.000 0.723 352 E CB -1.898 27.738 29.700 -0.106 0.000 1.261 352 E HN 0.609 nan 8.360 nan 0.000 0.390 353 T N -2.228 112.265 114.554 -0.102 0.000 2.565 353 T HA 0.791 5.139 4.350 -0.003 0.000 0.266 353 T C 0.340 174.984 174.700 -0.092 0.000 0.905 353 T CA -0.749 61.293 62.100 -0.096 0.000 1.122 353 T CB 1.307 70.115 68.868 -0.099 0.000 1.437 353 T HN 0.286 nan 8.240 nan 0.000 0.506 354 I N -0.311 120.213 120.570 -0.076 0.000 2.646 354 I HA 0.579 4.747 4.170 -0.003 0.000 0.299 354 I C 1.202 177.311 176.117 -0.013 0.000 1.036 354 I CA -1.330 59.909 61.300 -0.102 0.000 1.074 354 I CB 1.725 39.699 38.000 -0.043 0.000 1.258 354 I HN 0.831 nan 8.210 nan 0.000 0.430 355 H N 2.849 121.993 119.070 0.124 0.000 2.492 355 H HA -0.196 4.358 4.556 -0.003 0.000 0.296 355 H C 1.147 176.518 175.328 0.071 0.000 1.095 355 H CA 1.724 57.806 56.048 0.057 0.000 1.281 355 H CB -1.354 28.436 29.762 0.046 0.000 1.374 355 H HN 0.709 nan 8.280 nan 0.000 0.545 356 Y N 1.068 121.568 120.300 0.333 0.000 2.069 356 Y HA -0.268 4.280 4.550 -0.003 0.000 0.278 356 Y C 2.891 178.808 175.900 0.029 0.000 1.175 356 Y CA 2.109 60.337 58.100 0.214 0.000 1.134 356 Y CB -0.353 38.197 38.460 0.149 0.000 0.965 356 Y HN 0.407 nan 8.280 nan 0.000 0.498 357 E N -0.305 119.985 120.200 0.150 0.000 2.072 357 E HA -0.148 4.200 4.350 -0.003 0.000 0.190 357 E C 2.226 178.750 176.600 -0.126 0.000 0.982 357 E CA 1.203 57.597 56.400 -0.010 0.000 0.803 357 E CB -0.110 29.568 29.700 -0.038 0.000 0.755 357 E HN 0.220 nan 8.360 nan 0.000 0.453 358 V N 1.351 121.171 119.914 -0.156 0.000 2.255 358 V HA -0.326 3.792 4.120 -0.003 0.000 0.247 358 V C 2.439 178.102 176.094 -0.718 0.000 1.051 358 V CA 2.026 64.103 62.300 -0.372 0.000 1.018 358 V CB -0.865 30.794 31.823 -0.273 0.000 0.641 358 V HN 0.425 nan 8.190 nan 0.000 0.445 359 A N -1.208 121.345 122.820 -0.447 0.000 1.933 359 A HA -0.264 4.054 4.320 -0.003 0.000 0.218 359 A C 2.230 179.632 177.584 -0.305 0.000 1.175 359 A CA 2.238 54.024 52.037 -0.419 0.000 0.628 359 A CB -1.078 17.863 19.000 -0.099 0.000 0.814 359 A HN 0.622 nan 8.150 nan 0.000 0.444 360 C N -0.913 118.273 119.300 -0.191 0.000 2.472 360 C HA 0.031 4.489 4.460 -0.003 0.000 0.278 360 C C 2.567 177.487 174.990 -0.117 0.000 1.447 360 C CA 1.269 60.218 59.018 -0.114 0.000 1.773 360 C CB -1.378 26.308 27.740 -0.089 0.000 1.793 360 C HN 0.635 nan 8.230 nan 0.000 0.544 361 T N -0.186 114.239 114.554 -0.215 0.000 3.067 361 T HA 0.132 4.480 4.350 -0.003 0.000 0.257 361 T C 0.469 175.174 174.700 0.009 0.000 1.105 361 T CA 0.024 62.051 62.100 -0.121 0.000 1.104 361 T CB -0.222 68.558 68.868 -0.146 0.000 0.925 361 T HN 0.446 nan 8.240 nan 0.000 0.498 362 F N 3.092 123.045 119.950 0.004 0.000 2.538 362 F HA 0.127 4.652 4.527 -0.003 0.000 0.382 362 F C 1.347 177.133 175.800 -0.023 0.000 1.069 362 F CA -0.703 57.296 58.000 -0.003 0.000 1.138 362 F CB 0.158 39.136 39.000 -0.037 0.000 1.068 362 F HN 0.041 nan 8.300 nan 0.000 0.556 363 S N 2.535 118.343 115.700 0.181 0.000 2.560 363 S HA -0.129 4.339 4.470 -0.003 0.000 0.276 363 S C 1.020 175.630 174.600 0.016 0.000 1.350 363 S CA -0.478 57.766 58.200 0.073 0.000 1.024 363 S CB 1.143 64.372 63.200 0.049 0.000 0.864 363 S HN 0.708 nan 8.310 nan 0.000 0.536 364 Q N 1.407 121.203 119.800 -0.007 0.000 2.435 364 Q HA 0.142 4.480 4.340 -0.003 0.000 0.207 364 Q C 2.027 177.966 176.000 -0.102 0.000 0.956 364 Q CA 1.058 56.836 55.803 -0.042 0.000 0.917 364 Q CB -0.102 28.625 28.738 -0.018 0.000 0.997 364 Q HN 0.721 nan 8.270 nan 0.000 0.497 365 R N -0.486 119.960 120.500 -0.090 0.000 2.241 365 R HA 0.024 4.362 4.340 -0.003 0.000 0.224 365 R C -0.261 175.910 176.300 -0.215 0.000 1.101 365 R CA 0.385 56.408 56.100 -0.129 0.000 0.995 365 R CB 0.055 30.306 30.300 -0.081 0.000 0.870 365 R HN 0.216 nan 8.270 nan 0.000 0.463 366 I N 2.743 123.183 120.570 -0.217 0.000 2.297 366 I HA 0.238 4.406 4.170 -0.003 0.000 0.291 366 I C -2.204 173.671 176.117 -0.403 0.000 1.033 366 I CA -2.560 58.559 61.300 -0.302 0.000 1.253 366 I CB 1.555 39.389 38.000 -0.277 0.000 1.396 366 I HN -0.171 nan 8.210 nan 0.000 0.476 367 P HA 0.131 nan 4.420 nan 0.000 0.267 367 P C -0.822 176.154 177.300 -0.540 0.000 1.205 367 P CA -0.150 62.444 63.100 -0.842 0.000 0.765 367 P CB 0.486 31.296 31.700 -1.484 0.000 0.828 368 R N 2.411 122.679 120.500 -0.387 0.000 2.346 368 R HA 0.386 4.724 4.340 -0.003 0.000 0.311 368 R C 0.026 176.076 176.300 -0.417 0.000 0.983 368 R CA -0.276 55.582 56.100 -0.404 0.000 0.880 368 R CB 0.992 31.096 30.300 -0.328 0.000 1.100 368 R HN 0.459 nan 8.270 nan 0.000 0.453 369 E N 2.679 122.571 120.200 -0.513 0.000 2.210 369 E HA 0.291 4.639 4.350 -0.003 0.000 0.266 369 E C -1.078 175.257 176.600 -0.441 0.000 0.883 369 E CA -0.726 55.490 56.400 -0.307 0.000 0.761 369 E CB 1.859 31.505 29.700 -0.091 0.000 1.156 369 E HN 0.396 nan 8.360 nan 0.000 0.412 370 Y N 1.372 121.728 120.300 0.094 0.000 2.409 370 Y HA 0.463 5.011 4.550 -0.003 0.000 0.339 370 Y C 0.426 176.375 175.900 0.083 0.000 1.033 370 Y CA -0.798 57.357 58.100 0.092 0.000 1.094 370 Y CB 1.366 39.875 38.460 0.082 0.000 1.210 370 Y HN 0.421 nan 8.280 nan 0.000 0.456 371 N N 0.000 118.825 118.700 0.209 0.000 1.763 371 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 371 N CA 0.000 53.132 53.050 0.136 0.000 0.885 371 N CB 0.000 38.546 38.487 0.098 0.000 1.341 371 N HN 0.000 nan 8.380 nan 0.000 0.667