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 1e5h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDTTVPTFSL AELQQGLHQD EFRRCLRDKG LFYLTDCGLT DTELKSAKDI DATA SEQUENCE VIDFFEHGSE AEKRAVTSPV PTMRRGFTGX XXXXXXXXXX TGSYSDYSMC DATA SEQUENCE YSMGTADNLF PSGDFERIWT QYFDRQYTAS RAVAREVLRA TGTEPDGGVE DATA SEQUENCE AFLDCEPLLR FRYFPXXXXX XXXXXXXLRM APHYDLSMVT LIQQTXXXXX DATA SEQUENCE FVSLQAEVGG AFTDLPYRPD AVLVFCGAIA TLVTGGQVKA PRHHVAAXXX DATA SEQUENCE XXXXXXSRTS SVFFLRPNAD FTFSVPLARE CGFDVSLDGE TATFQDWIGG DATA SEQUENCE NYVNIRRA 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 D N 2.621 123.029 120.400 0.013 0.000 2.401 2 D HA 0.159 4.768 4.640 -0.053 0.000 0.254 2 D C 0.990 177.303 176.300 0.022 0.000 1.192 2 D CA 0.710 54.719 54.000 0.014 0.000 0.885 2 D CB 1.236 42.042 40.800 0.011 0.000 1.147 2 D HN 0.607 nan 8.370 nan 0.000 0.478 3 T N 0.240 114.807 114.554 0.022 0.000 3.272 3 T HA 0.088 4.406 4.350 -0.053 0.000 0.250 3 T C 0.613 175.339 174.700 0.043 0.000 1.082 3 T CA -0.487 61.631 62.100 0.029 0.000 0.968 3 T CB -0.442 68.439 68.868 0.023 0.000 1.015 3 T HN 0.219 nan 8.240 nan 0.000 0.563 4 T N 2.482 117.059 114.554 0.039 0.000 2.884 4 T HA 0.350 4.669 4.350 -0.053 0.000 0.298 4 T C 0.234 174.980 174.700 0.077 0.000 0.998 4 T CA -0.471 61.656 62.100 0.045 0.000 1.124 4 T CB 1.247 70.126 68.868 0.017 0.000 0.931 4 T HN 0.139 nan 8.240 nan 0.000 0.531 5 V N 7.669 127.651 119.914 0.114 0.000 2.415 5 V HA 0.175 4.263 4.120 -0.053 0.000 0.267 5 V C -1.296 174.905 176.094 0.178 0.000 1.042 5 V CA -1.327 61.081 62.300 0.180 0.000 1.000 5 V CB -0.054 31.921 31.823 0.253 0.000 1.015 5 V HN 0.769 nan 8.190 nan 0.000 0.478 6 P HA 0.286 nan 4.420 nan 0.000 0.274 6 P C -0.375 176.958 177.300 0.055 0.000 1.256 6 P CA -0.238 62.861 63.100 -0.001 0.000 0.795 6 P CB 0.873 32.511 31.700 -0.104 0.000 1.038 7 T N 0.742 115.161 114.554 -0.225 0.000 2.861 7 T HA 0.599 4.917 4.350 -0.053 0.000 0.287 7 T C -0.834 173.604 174.700 -0.437 0.000 1.003 7 T CA 0.017 62.062 62.100 -0.091 0.000 0.977 7 T CB 0.406 69.227 68.868 -0.077 0.000 0.996 7 T HN 0.153 nan 8.240 nan 0.000 0.448 8 F N 1.043 121.040 119.950 0.078 0.000 2.565 8 F HA 0.588 5.083 4.527 -0.053 0.000 0.313 8 F C 0.529 176.316 175.800 -0.021 0.000 1.091 8 F CA -0.931 57.038 58.000 -0.052 0.000 0.915 8 F CB 2.083 40.960 39.000 -0.205 0.000 1.208 8 F HN 0.434 nan 8.300 nan 0.000 0.453 9 S N 2.871 118.660 115.700 0.148 0.000 2.452 9 S HA 0.248 4.687 4.470 -0.053 0.000 0.284 9 S C 0.882 175.510 174.600 0.046 0.000 1.171 9 S CA -0.633 57.617 58.200 0.083 0.000 1.064 9 S CB 0.607 63.846 63.200 0.064 0.000 0.967 9 S HN 0.705 nan 8.310 nan 0.000 0.484 10 L N 6.567 127.804 121.223 0.022 0.000 2.042 10 L HA 0.054 4.363 4.340 -0.053 0.000 0.210 10 L C 2.451 179.292 176.870 -0.048 0.000 1.076 10 L CA 2.601 57.422 54.840 -0.032 0.000 0.749 10 L CB -1.280 40.771 42.059 -0.013 0.000 0.893 10 L HN 0.867 nan 8.230 nan 0.000 0.432 11 A N -0.811 121.995 122.820 -0.023 0.000 1.908 11 A HA -0.227 4.062 4.320 -0.053 0.000 0.218 11 A C 2.146 179.709 177.584 -0.035 0.000 1.181 11 A CA 1.865 53.885 52.037 -0.028 0.000 0.627 11 A CB -0.603 18.388 19.000 -0.016 0.000 0.818 11 A HN 0.635 nan 8.150 nan 0.000 0.445 12 E N -0.226 119.968 120.200 -0.010 0.000 2.106 12 E HA -0.102 4.216 4.350 -0.053 0.000 0.192 12 E C 1.957 178.513 176.600 -0.073 0.000 0.984 12 E CA 0.928 57.321 56.400 -0.013 0.000 0.806 12 E CB -0.273 29.494 29.700 0.111 0.000 0.750 12 E HN 0.633 nan 8.360 nan 0.000 0.458 13 L N 0.883 122.045 121.223 -0.102 0.000 2.056 13 L HA -0.209 4.099 4.340 -0.053 0.000 0.207 13 L C 2.498 179.267 176.870 -0.168 0.000 1.078 13 L CA 1.219 55.924 54.840 -0.226 0.000 0.749 13 L CB -0.368 41.420 42.059 -0.452 0.000 0.901 13 L HN 0.119 nan 8.230 nan 0.000 0.433 14 Q N -0.322 119.405 119.800 -0.122 0.000 2.226 14 Q HA -0.237 4.071 4.340 -0.053 0.000 0.204 14 Q C 1.900 177.855 176.000 -0.075 0.000 0.975 14 Q CA 1.135 56.886 55.803 -0.086 0.000 0.866 14 Q CB -0.092 28.607 28.738 -0.066 0.000 0.915 14 Q HN 0.578 nan 8.270 nan 0.000 0.440 15 Q N -0.782 118.969 119.800 -0.081 0.000 2.444 15 Q HA 0.053 4.361 4.340 -0.053 0.000 0.206 15 Q C 0.714 176.660 176.000 -0.090 0.000 0.948 15 Q CA 0.430 56.187 55.803 -0.076 0.000 0.946 15 Q CB 0.550 29.243 28.738 -0.075 0.000 1.027 15 Q HN 0.541 nan 8.270 nan 0.000 0.513 16 G N 0.557 109.296 108.800 -0.103 0.000 2.132 16 G HA2 -0.251 3.678 3.960 -0.053 0.000 0.234 16 G HA3 -0.251 3.678 3.960 -0.053 0.000 0.234 16 G C -0.069 174.748 174.900 -0.138 0.000 0.989 16 G CA -0.234 44.807 45.100 -0.099 0.000 0.676 16 G HN 0.222 nan 8.290 nan 0.000 0.522 17 L N -0.129 120.963 121.223 -0.218 0.000 2.399 17 L HA 0.511 4.819 4.340 -0.053 0.000 0.265 17 L C 1.375 178.025 176.870 -0.367 0.000 1.089 17 L CA -0.914 53.674 54.840 -0.420 0.000 0.802 17 L CB 0.571 42.211 42.059 -0.699 0.000 1.180 17 L HN 0.417 nan 8.230 nan 0.000 0.454 18 H N 0.831 119.921 119.070 0.034 0.000 2.741 18 H HA -0.172 4.352 4.556 -0.053 0.000 0.305 18 H C 1.000 176.381 175.328 0.087 0.000 1.169 18 H CA 0.338 56.443 56.048 0.096 0.000 1.144 18 H CB -1.124 28.763 29.762 0.209 0.000 1.397 18 H HN 0.645 nan 8.280 nan 0.000 0.409 19 Q N 0.602 120.458 119.800 0.094 0.000 2.124 19 Q HA -0.089 4.220 4.340 -0.053 0.000 0.202 19 Q C 1.699 177.767 176.000 0.114 0.000 0.977 19 Q CA 1.328 57.186 55.803 0.092 0.000 0.850 19 Q CB 0.104 28.864 28.738 0.037 0.000 0.901 19 Q HN 0.615 nan 8.270 nan 0.000 0.429 20 D N 0.795 121.257 120.400 0.102 0.000 2.097 20 D HA -0.139 4.470 4.640 -0.053 0.000 0.197 20 D C 1.817 178.187 176.300 0.117 0.000 0.984 20 D CA 0.994 55.045 54.000 0.085 0.000 0.826 20 D CB 0.050 40.892 40.800 0.071 0.000 0.973 20 D HN 0.278 nan 8.370 nan 0.000 0.460 21 E N 0.242 120.556 120.200 0.190 0.000 2.118 21 E HA -0.151 4.168 4.350 -0.053 0.000 0.195 21 E C 1.770 178.561 176.600 0.319 0.000 0.992 21 E CA 0.481 57.037 56.400 0.261 0.000 0.804 21 E CB -0.303 29.598 29.700 0.335 0.000 0.741 21 E HN 0.200 nan 8.360 nan 0.000 0.458 22 F N 1.275 121.215 119.950 -0.017 0.000 2.113 22 F HA -0.058 4.438 4.527 -0.052 0.000 0.297 22 F C 2.048 177.708 175.800 -0.234 0.000 1.103 22 F CA 1.380 59.113 58.000 -0.446 0.000 1.248 22 F CB -0.085 38.529 39.000 -0.644 0.000 0.999 22 F HN -0.163 nan 8.300 nan 0.000 0.475 23 R N -0.035 120.392 120.500 -0.123 0.000 2.083 23 R HA -0.166 4.142 4.340 -0.053 0.000 0.237 23 R C 2.355 178.579 176.300 -0.128 0.000 1.137 23 R CA 1.880 57.876 56.100 -0.173 0.000 0.951 23 R CB -0.359 29.905 30.300 -0.060 0.000 0.851 23 R HN 0.268 nan 8.270 nan 0.000 0.434 24 R N -0.101 120.379 120.500 -0.033 0.000 2.083 24 R HA -0.186 4.123 4.340 -0.053 0.000 0.237 24 R C 2.634 178.935 176.300 0.001 0.000 1.137 24 R CA 1.654 57.754 56.100 -0.001 0.000 0.951 24 R CB -0.867 29.459 30.300 0.043 0.000 0.851 24 R HN 0.347 nan 8.270 nan 0.000 0.434 25 C N 1.066 120.382 119.300 0.026 0.000 2.413 25 C HA -0.090 4.338 4.460 -0.053 0.000 0.277 25 C C 2.496 177.484 174.990 -0.004 0.000 1.228 25 C CA 0.866 59.931 59.018 0.078 0.000 1.731 25 C CB -1.030 26.845 27.740 0.225 0.000 2.042 25 C HN 0.470 nan 8.230 nan 0.000 0.468 26 L N 0.514 121.624 121.223 -0.188 0.000 2.042 26 L HA -0.169 4.140 4.340 -0.053 0.000 0.210 26 L C 3.055 179.883 176.870 -0.070 0.000 1.076 26 L CA 2.207 56.947 54.840 -0.167 0.000 0.749 26 L CB -0.853 40.983 42.059 -0.371 0.000 0.893 26 L HN 0.457 nan 8.230 nan 0.000 0.432 27 R N 0.024 120.479 120.500 -0.074 0.000 2.062 27 R HA -0.134 4.175 4.340 -0.053 0.000 0.229 27 R C 1.607 177.895 176.300 -0.021 0.000 1.128 27 R CA 1.751 57.825 56.100 -0.043 0.000 0.960 27 R CB -0.001 30.274 30.300 -0.043 0.000 0.855 27 R HN 0.339 nan 8.270 nan 0.000 0.432 28 D N -0.391 120.006 120.400 -0.005 0.000 2.305 28 D HA -0.009 4.600 4.640 -0.053 0.000 0.206 28 D C 1.163 177.474 176.300 0.018 0.000 0.974 28 D CA 0.955 54.958 54.000 0.004 0.000 0.871 28 D CB 0.407 41.215 40.800 0.013 0.000 0.947 28 D HN 0.291 nan 8.370 nan 0.000 0.516 29 K N -1.107 119.321 120.400 0.047 0.000 2.412 29 K HA 0.260 4.549 4.320 -0.053 0.000 0.201 29 K C 1.157 177.815 176.600 0.096 0.000 1.275 29 K CA 0.601 56.933 56.287 0.075 0.000 0.910 29 K CB 1.400 33.973 32.500 0.122 0.000 1.346 29 K HN 0.002 nan 8.250 nan 0.000 0.490 30 G N 2.527 111.402 108.800 0.126 0.000 2.143 30 G HA2 -0.238 3.691 3.960 -0.053 0.000 0.248 30 G HA3 -0.238 3.691 3.960 -0.053 0.000 0.248 30 G C -0.098 174.925 174.900 0.205 0.000 0.991 30 G CA 0.863 46.051 45.100 0.147 0.000 0.689 30 G HN 0.309 nan 8.290 nan 0.000 0.522 31 L N -3.068 118.317 121.223 0.269 0.000 2.540 31 L HA 0.987 5.295 4.340 -0.053 0.000 0.256 31 L C -0.544 176.500 176.870 0.290 0.000 1.001 31 L CA -1.594 53.335 54.840 0.148 0.000 0.843 31 L CB 1.882 44.072 42.059 0.217 0.000 1.436 31 L HN 0.812 nan 8.230 nan 0.000 0.410 32 F N -1.464 118.514 119.950 0.048 0.000 2.829 32 F HA 0.585 5.082 4.527 -0.051 0.000 0.319 32 F C -1.958 173.815 175.800 -0.045 0.000 1.153 32 F CA -1.218 56.850 58.000 0.112 0.000 0.912 32 F CB 0.491 39.738 39.000 0.412 0.000 1.292 32 F HN 0.467 nan 8.300 nan 0.000 0.447 33 Y N 1.636 122.090 120.300 0.256 0.000 2.320 33 Y HA 0.668 5.187 4.550 -0.051 0.000 0.324 33 Y C -0.391 175.683 175.900 0.290 0.000 1.190 33 Y CA -0.646 57.523 58.100 0.114 0.000 1.215 33 Y CB 1.676 40.151 38.460 0.026 0.000 1.221 33 Y HN 0.680 nan 8.280 nan 0.000 0.486 34 L N 3.638 125.053 121.223 0.320 0.000 2.349 34 L HA 0.580 4.889 4.340 -0.053 0.000 0.278 34 L C -0.105 176.865 176.870 0.166 0.000 0.996 34 L CA -0.240 54.781 54.840 0.303 0.000 0.825 34 L CB 1.359 43.586 42.059 0.280 0.000 1.243 34 L HN 0.780 nan 8.230 nan 0.000 0.412 35 T N -0.556 114.075 114.554 0.129 0.000 2.922 35 T HA 0.447 4.766 4.350 -0.053 0.000 0.281 35 T C -0.380 174.344 174.700 0.041 0.000 1.005 35 T CA -0.472 61.666 62.100 0.064 0.000 0.982 35 T CB 0.912 69.800 68.868 0.034 0.000 1.158 35 T HN 0.612 nan 8.240 nan 0.000 0.566 36 D N -0.391 120.019 120.400 0.017 0.000 2.704 36 D HA -0.152 4.456 4.640 -0.053 0.000 0.232 36 D C 0.877 177.176 176.300 -0.002 0.000 1.183 36 D CA 0.933 54.935 54.000 0.004 0.000 0.647 36 D CB -1.791 39.011 40.800 0.003 0.000 1.013 36 D HN 0.907 nan 8.370 nan 0.000 0.415 37 C N -2.835 116.462 119.300 -0.005 0.000 2.976 37 C HA 0.691 5.119 4.460 -0.053 0.000 0.274 37 C C 1.752 176.717 174.990 -0.043 0.000 1.487 37 C CA 0.272 59.276 59.018 -0.022 0.000 1.789 37 C CB -0.073 27.658 27.740 -0.015 0.000 2.771 37 C HN 0.767 nan 8.230 nan 0.000 0.551 38 G N 1.400 110.181 108.800 -0.033 0.000 2.148 38 G HA2 -0.224 3.705 3.960 -0.053 0.000 0.254 38 G HA3 -0.224 3.705 3.960 -0.053 0.000 0.254 38 G C -0.295 174.585 174.900 -0.034 0.000 0.981 38 G CA 0.611 45.688 45.100 -0.037 0.000 0.670 38 G HN 0.700 nan 8.290 nan 0.000 0.528 39 L N 1.591 122.799 121.223 -0.025 0.000 2.342 39 L HA 0.652 4.961 4.340 -0.053 0.000 0.276 39 L C 0.573 177.454 176.870 0.018 0.000 0.997 39 L CA -0.177 54.660 54.840 -0.006 0.000 0.838 39 L CB 1.912 43.952 42.059 -0.030 0.000 1.224 39 L HN 0.364 nan 8.230 nan 0.000 0.416 40 T N -3.132 111.438 114.554 0.028 0.000 2.773 40 T HA 0.260 4.578 4.350 -0.053 0.000 0.278 40 T C 0.438 175.162 174.700 0.041 0.000 1.011 40 T CA -0.622 61.495 62.100 0.029 0.000 1.014 40 T CB 1.961 70.836 68.868 0.011 0.000 1.293 40 T HN 0.370 nan 8.240 nan 0.000 0.554 41 D N 0.286 120.710 120.400 0.041 0.000 2.144 41 D HA -0.063 4.545 4.640 -0.053 0.000 0.199 41 D C 1.967 178.273 176.300 0.011 0.000 0.984 41 D CA 1.811 55.839 54.000 0.047 0.000 0.834 41 D CB -0.458 40.380 40.800 0.062 0.000 0.955 41 D HN 0.609 nan 8.370 nan 0.000 0.465 42 T N 0.211 114.763 114.554 -0.003 0.000 2.607 42 T HA -0.198 4.120 4.350 -0.053 0.000 0.267 42 T C 1.660 176.322 174.700 -0.064 0.000 1.049 42 T CA 1.816 63.898 62.100 -0.029 0.000 1.162 42 T CB -0.406 68.447 68.868 -0.026 0.000 0.863 42 T HN 0.201 nan 8.240 nan 0.000 0.424 43 E N 0.928 121.097 120.200 -0.051 0.000 2.070 43 E HA -0.102 4.216 4.350 -0.053 0.000 0.197 43 E C 2.037 178.509 176.600 -0.213 0.000 1.004 43 E CA 0.689 57.038 56.400 -0.086 0.000 0.805 43 E CB -0.647 29.064 29.700 0.018 0.000 0.744 43 E HN 0.266 nan 8.360 nan 0.000 0.451 44 L N 1.066 122.217 121.223 -0.120 0.000 2.013 44 L HA -0.215 4.094 4.340 -0.053 0.000 0.212 44 L C 1.946 178.665 176.870 -0.251 0.000 1.073 44 L CA 1.946 56.664 54.840 -0.203 0.000 0.753 44 L CB -0.428 41.652 42.059 0.036 0.000 0.890 44 L HN -0.055 nan 8.230 nan 0.000 0.432 45 K N -0.423 119.896 120.400 -0.136 0.000 2.020 45 K HA -0.195 4.093 4.320 -0.053 0.000 0.212 45 K C 2.415 178.902 176.600 -0.188 0.000 1.050 45 K CA 1.708 57.927 56.287 -0.113 0.000 0.929 45 K CB -0.785 31.676 32.500 -0.065 0.000 0.714 45 K HN 0.514 nan 8.250 nan 0.000 0.443 46 S N 0.029 115.590 115.700 -0.232 0.000 2.359 46 S HA -0.172 4.266 4.470 -0.053 0.000 0.223 46 S C 1.969 176.334 174.600 -0.392 0.000 1.039 46 S CA 1.778 59.820 58.200 -0.263 0.000 1.042 46 S CB -0.245 62.807 63.200 -0.247 0.000 0.915 46 S HN 0.424 nan 8.310 nan 0.000 0.439 47 A N 1.352 123.777 122.820 -0.658 0.000 1.929 47 A HA -0.031 4.257 4.320 -0.053 0.000 0.216 47 A C 2.074 179.302 177.584 -0.594 0.000 1.176 47 A CA 1.753 53.199 52.037 -0.985 0.000 0.628 47 A CB -0.674 17.124 19.000 -2.004 0.000 0.816 47 A HN 0.665 nan 8.150 nan 0.000 0.444 48 K N -0.105 120.014 120.400 -0.469 0.000 2.001 48 K HA -0.251 4.037 4.320 -0.053 0.000 0.214 48 K C 1.365 177.877 176.600 -0.148 0.000 1.050 48 K CA 2.011 58.167 56.287 -0.218 0.000 0.934 48 K CB -0.369 32.119 32.500 -0.020 0.000 0.718 48 K HN 0.376 nan 8.250 nan 0.000 0.443 49 D N 0.868 121.187 120.400 -0.134 0.000 2.097 49 D HA -0.188 4.421 4.640 -0.053 0.000 0.195 49 D C 2.003 178.253 176.300 -0.084 0.000 0.989 49 D CA 1.221 55.169 54.000 -0.085 0.000 0.827 49 D CB -0.230 40.528 40.800 -0.070 0.000 0.966 49 D HN 0.341 nan 8.370 nan 0.000 0.456 50 I N 0.405 120.899 120.570 -0.125 0.000 2.493 50 I HA -0.195 3.944 4.170 -0.053 0.000 0.254 50 I C 2.219 178.280 176.117 -0.093 0.000 1.160 50 I CA 0.628 61.869 61.300 -0.097 0.000 1.445 50 I CB 0.244 38.145 38.000 -0.164 0.000 1.086 50 I HN -0.156 nan 8.210 nan 0.000 0.433 51 V N 0.792 120.598 119.914 -0.180 0.000 2.446 51 V HA -0.179 3.910 4.120 -0.053 0.000 0.244 51 V C 2.272 178.169 176.094 -0.327 0.000 1.039 51 V CA 1.296 63.406 62.300 -0.317 0.000 1.045 51 V CB -0.123 31.410 31.823 -0.484 0.000 0.681 51 V HN 0.271 nan 8.190 nan 0.000 0.459 52 I N 0.926 121.430 120.570 -0.111 0.000 2.151 52 I HA -0.245 3.894 4.170 -0.053 0.000 0.243 52 I C 2.363 178.481 176.117 0.002 0.000 1.080 52 I CA 2.465 63.747 61.300 -0.029 0.000 1.339 52 I CB -1.534 36.354 38.000 -0.187 0.000 1.039 52 I HN 0.499 nan 8.210 nan 0.000 0.409 53 D N 0.726 121.132 120.400 0.010 0.000 2.103 53 D HA -0.303 4.306 4.640 -0.053 0.000 0.190 53 D C 2.224 178.577 176.300 0.089 0.000 0.997 53 D CA 1.488 55.549 54.000 0.101 0.000 0.833 53 D CB -0.294 40.591 40.800 0.142 0.000 0.961 53 D HN 0.197 nan 8.370 nan 0.000 0.447 54 F N -0.168 119.712 119.950 -0.118 0.000 2.120 54 F HA -0.173 4.321 4.527 -0.054 0.000 0.300 54 F C 1.899 177.602 175.800 -0.162 0.000 1.095 54 F CA 1.269 59.151 58.000 -0.197 0.000 1.249 54 F CB -0.550 38.240 39.000 -0.351 0.000 0.995 54 F HN -0.021 nan 8.300 nan 0.000 0.480 55 F N 0.903 120.852 119.950 -0.001 0.000 2.095 55 F HA -0.180 4.316 4.527 -0.052 0.000 0.298 55 F C 2.459 178.206 175.800 -0.087 0.000 1.104 55 F CA 1.864 59.862 58.000 -0.003 0.000 1.232 55 F CB -1.213 37.974 39.000 0.311 0.000 0.987 55 F HN 0.084 nan 8.300 nan 0.000 0.475 56 E N -1.378 118.864 120.200 0.070 0.000 2.033 56 E HA -0.110 4.208 4.350 -0.053 0.000 0.189 56 E C 1.630 178.049 176.600 -0.303 0.000 0.979 56 E CA 1.127 57.427 56.400 -0.167 0.000 0.802 56 E CB -0.224 29.242 29.700 -0.389 0.000 0.763 56 E HN 0.449 nan 8.360 nan 0.000 0.449 57 H N -0.243 118.819 119.070 -0.012 0.000 2.551 57 H HA 0.224 4.749 4.556 -0.052 0.000 0.271 57 H C 0.614 175.862 175.328 -0.134 0.000 0.984 57 H CA 0.285 56.305 56.048 -0.047 0.000 1.164 57 H CB 0.113 29.869 29.762 -0.010 0.000 1.437 57 H HN 0.001 nan 8.280 nan 0.000 0.550 58 G N 1.531 110.188 108.800 -0.239 0.000 2.390 58 G HA2 0.269 4.197 3.960 -0.053 0.000 0.270 58 G HA3 0.269 4.197 3.960 -0.053 0.000 0.270 58 G C 0.461 175.127 174.900 -0.391 0.000 1.211 58 G CA -0.277 44.508 45.100 -0.525 0.000 0.842 58 G HN 0.285 nan 8.290 nan 0.000 0.519 59 S N 1.662 117.206 115.700 -0.260 0.000 2.617 59 S HA 0.188 4.626 4.470 -0.053 0.000 0.259 59 S C 0.931 175.417 174.600 -0.190 0.000 1.301 59 S CA -0.450 57.654 58.200 -0.160 0.000 0.984 59 S CB 1.385 64.537 63.200 -0.081 0.000 0.954 59 S HN 0.572 nan 8.310 nan 0.000 0.572 60 E N 0.357 120.496 120.200 -0.102 0.000 2.285 60 E HA 0.011 4.329 4.350 -0.053 0.000 0.194 60 E C 2.085 178.661 176.600 -0.040 0.000 0.997 60 E CA 1.029 57.390 56.400 -0.065 0.000 0.845 60 E CB -0.583 29.105 29.700 -0.019 0.000 0.782 60 E HN 0.735 nan 8.360 nan 0.000 0.491 61 A N 1.429 124.227 122.820 -0.037 0.000 1.855 61 A HA -0.132 4.156 4.320 -0.053 0.000 0.213 61 A C 2.020 179.604 177.584 0.001 0.000 1.195 61 A CA 1.001 53.032 52.037 -0.010 0.000 0.610 61 A CB -0.324 18.672 19.000 -0.007 0.000 0.837 61 A HN 0.131 nan 8.150 nan 0.000 0.444 62 E N 0.226 120.420 120.200 -0.010 0.000 2.085 62 E HA -0.203 4.115 4.350 -0.053 0.000 0.194 62 E C 1.961 178.644 176.600 0.138 0.000 0.994 62 E CA 1.480 57.920 56.400 0.065 0.000 0.801 62 E CB -0.175 29.588 29.700 0.106 0.000 0.743 62 E HN 0.559 nan 8.360 nan 0.000 0.453 63 K N 0.523 120.906 120.400 -0.030 0.000 2.148 63 K HA -0.111 4.177 4.320 -0.053 0.000 0.204 63 K C 2.216 178.885 176.600 0.114 0.000 1.050 63 K CA 0.705 56.962 56.287 -0.050 0.000 0.942 63 K CB -0.066 32.163 32.500 -0.451 0.000 0.724 63 K HN -0.001 nan 8.250 nan 0.000 0.446 64 R N 1.119 121.665 120.500 0.075 0.000 2.075 64 R HA -0.088 4.220 4.340 -0.053 0.000 0.232 64 R C 2.074 178.418 176.300 0.074 0.000 1.126 64 R CA 1.418 57.570 56.100 0.087 0.000 0.963 64 R CB -0.212 30.119 30.300 0.051 0.000 0.858 64 R HN 0.155 nan 8.270 nan 0.000 0.435 65 A N 0.521 123.373 122.820 0.054 0.000 2.172 65 A HA -0.044 4.245 4.320 -0.053 0.000 0.216 65 A C 1.620 179.214 177.584 0.016 0.000 1.154 65 A CA 1.289 53.343 52.037 0.028 0.000 0.701 65 A CB -0.056 18.952 19.000 0.014 0.000 0.789 65 A HN 0.339 nan 8.150 nan 0.000 0.465 66 V N -4.017 115.927 119.914 0.051 0.000 3.085 66 V HA 0.326 4.414 4.120 -0.053 0.000 0.345 66 V C 0.033 176.196 176.094 0.116 0.000 1.397 66 V CA -0.048 62.269 62.300 0.028 0.000 1.165 66 V CB -0.377 31.418 31.823 -0.045 0.000 1.153 66 V HN 0.112 nan 8.190 nan 0.000 0.495 67 T N 1.632 116.261 114.554 0.125 0.000 2.779 67 T HA 0.488 4.807 4.350 -0.053 0.000 0.280 67 T C 0.329 175.059 174.700 0.050 0.000 0.987 67 T CA 0.022 62.205 62.100 0.138 0.000 0.966 67 T CB 1.525 70.508 68.868 0.192 0.000 0.933 67 T HN 0.434 nan 8.240 nan 0.000 0.442 68 S N 4.637 120.345 115.700 0.014 0.000 2.579 68 S HA 0.151 4.589 4.470 -0.053 0.000 0.275 68 S C -0.765 173.832 174.600 -0.004 0.000 1.345 68 S CA -1.063 57.129 58.200 -0.014 0.000 1.031 68 S CB 0.680 63.857 63.200 -0.039 0.000 0.892 68 S HN 0.604 nan 8.310 nan 0.000 0.529 69 P HA -0.044 nan 4.420 nan 0.000 0.222 69 P C 0.073 177.367 177.300 -0.009 0.000 1.147 69 P CA 0.909 64.006 63.100 -0.005 0.000 0.790 69 P CB -0.248 31.448 31.700 -0.007 0.000 0.780 70 V N -2.430 117.474 119.914 -0.017 0.000 2.495 70 V HA 0.444 4.532 4.120 -0.053 0.000 0.298 70 V C -2.411 173.665 176.094 -0.029 0.000 1.031 70 V CA -2.693 59.594 62.300 -0.022 0.000 0.871 70 V CB 1.428 33.236 31.823 -0.024 0.000 0.988 70 V HN -0.170 nan 8.190 nan 0.000 0.432 71 P HA 0.104 nan 4.420 nan 0.000 0.232 71 P C 0.872 178.140 177.300 -0.053 0.000 1.738 71 P CA 0.195 63.269 63.100 -0.044 0.000 0.948 71 P CB -0.192 31.483 31.700 -0.041 0.000 1.943 72 T N -4.161 110.361 114.554 -0.052 0.000 3.081 72 T HA 0.081 4.400 4.350 -0.053 0.000 0.255 72 T C 1.235 175.899 174.700 -0.061 0.000 1.113 72 T CA -0.050 62.017 62.100 -0.054 0.000 1.082 72 T CB -0.646 68.194 68.868 -0.047 0.000 0.939 72 T HN 0.118 nan 8.240 nan 0.000 0.506 73 M N -0.152 119.406 119.600 -0.069 0.000 2.818 73 M HA -0.252 4.196 4.480 -0.053 0.000 0.194 73 M C 1.381 177.635 176.300 -0.077 0.000 0.586 73 M CA 0.882 56.140 55.300 -0.070 0.000 0.664 73 M CB -1.134 31.437 32.600 -0.048 0.000 2.418 73 M HN 0.417 nan 8.290 nan 0.000 0.517 74 R N 0.868 121.314 120.500 -0.091 0.000 2.066 74 R HA 0.076 4.384 4.340 -0.053 0.000 0.224 74 R C 0.467 176.668 176.300 -0.165 0.000 1.122 74 R CA 1.033 57.068 56.100 -0.109 0.000 0.974 74 R CB 0.527 30.771 30.300 -0.093 0.000 0.871 74 R HN 0.234 nan 8.270 nan 0.000 0.435 75 R N -0.736 119.653 120.500 -0.184 0.000 2.698 75 R HA 0.368 4.676 4.340 -0.053 0.000 0.275 75 R C -0.320 175.822 176.300 -0.263 0.000 1.001 75 R CA 0.070 56.008 56.100 -0.271 0.000 0.896 75 R CB 1.738 31.893 30.300 -0.241 0.000 1.218 75 R HN 0.445 nan 8.270 nan 0.000 0.462 76 G N 1.527 110.084 108.800 -0.405 0.000 2.642 76 G HA2 -0.302 3.627 3.960 -0.053 0.000 0.231 76 G HA3 -0.302 3.627 3.960 -0.053 0.000 0.231 76 G C -0.904 174.011 174.900 0.025 0.000 1.338 76 G CA -0.175 44.816 45.100 -0.183 0.000 0.883 76 G HN 0.453 nan 8.290 nan 0.000 0.570 77 F N 1.708 121.725 119.950 0.111 0.000 2.412 77 F HA 0.665 5.164 4.527 -0.047 0.000 0.348 77 F C 0.713 176.606 175.800 0.155 0.000 1.102 77 F CA 0.546 58.697 58.000 0.252 0.000 1.196 77 F CB 1.491 40.686 39.000 0.326 0.000 1.144 77 F HN 0.624 nan 8.300 nan 0.000 0.541 78 T N 3.887 118.079 114.554 -0.603 0.000 2.909 78 T HA 0.721 5.040 4.350 -0.053 0.000 0.299 78 T C -0.288 173.951 174.700 -0.768 0.000 1.073 78 T CA -0.534 61.245 62.100 -0.536 0.000 0.999 78 T CB 1.601 70.333 68.868 -0.228 0.000 1.098 78 T HN 0.910 nan 8.240 nan 0.000 0.477 92 G N 1.064 109.817 108.800 -0.079 0.000 2.855 92 G HA2 0.178 4.107 3.960 -0.053 0.000 0.352 92 G HA3 0.178 4.107 3.960 -0.053 0.000 0.352 92 G C -0.172 174.645 174.900 -0.138 0.000 1.415 92 G CA -0.079 44.966 45.100 -0.091 0.000 0.871 92 G HN 1.476 nan 8.290 nan 0.000 0.543 93 S N -2.290 113.327 115.700 -0.138 0.000 2.855 93 S HA 0.737 5.175 4.470 -0.053 0.000 0.308 93 S C 0.654 175.093 174.600 -0.267 0.000 1.077 93 S CA 0.141 58.236 58.200 -0.176 0.000 0.896 93 S CB 0.915 64.092 63.200 -0.039 0.000 1.339 93 S HN 0.789 nan 8.310 nan 0.000 0.602 94 Y N 0.997 121.284 120.300 -0.022 0.000 2.457 94 Y HA 0.314 4.839 4.550 -0.041 0.000 0.263 94 Y C 2.458 178.361 175.900 0.005 0.000 1.164 94 Y CA 0.232 58.334 58.100 0.003 0.000 1.274 94 Y CB -0.005 38.449 38.460 -0.010 0.000 1.097 94 Y HN 0.405 nan 8.280 nan 0.000 0.523 95 S N -0.364 115.377 115.700 0.068 0.000 2.423 95 S HA -0.142 4.297 4.470 -0.053 0.000 0.231 95 S C 1.154 175.739 174.600 -0.025 0.000 1.014 95 S CA 1.133 59.328 58.200 -0.008 0.000 0.965 95 S CB -0.149 63.080 63.200 0.048 0.000 0.785 95 S HN 0.472 nan 8.310 nan 0.000 0.495 96 D N -0.331 120.074 120.400 0.008 0.000 2.371 96 D HA 0.003 4.611 4.640 -0.053 0.000 0.234 96 D C 0.651 176.992 176.300 0.067 0.000 1.049 96 D CA 0.533 54.532 54.000 -0.001 0.000 0.907 96 D CB 0.116 40.903 40.800 -0.021 0.000 0.891 96 D HN 0.495 nan 8.370 nan 0.000 0.531 97 Y N -0.052 120.202 120.300 -0.077 0.000 2.494 97 Y HA 0.211 4.727 4.550 -0.056 0.000 0.271 97 Y C -0.199 175.591 175.900 -0.184 0.000 1.113 97 Y CA 0.025 58.094 58.100 -0.051 0.000 1.240 97 Y CB 1.158 39.669 38.460 0.086 0.000 1.268 97 Y HN -0.176 nan 8.280 nan 0.000 0.510 98 S N 0.326 115.857 115.700 -0.283 0.000 2.709 98 S HA 0.498 4.937 4.470 -0.053 0.000 0.305 98 S C -1.586 172.763 174.600 -0.419 0.000 0.974 98 S CA -0.692 57.148 58.200 -0.598 0.000 0.837 98 S CB -0.012 62.590 63.200 -0.996 0.000 1.032 98 S HN 0.159 nan 8.310 nan 0.000 0.461 99 M N 2.963 122.264 119.600 -0.497 0.000 2.578 99 M HA 0.669 5.118 4.480 -0.053 0.000 0.321 99 M C -0.510 175.601 176.300 -0.315 0.000 1.182 99 M CA -0.606 54.431 55.300 -0.439 0.000 0.965 99 M CB 1.953 34.167 32.600 -0.644 0.000 1.694 99 M HN 0.724 nan 8.290 nan 0.000 0.461 100 C N 2.034 121.304 119.300 -0.049 0.000 2.898 100 C HA 0.748 5.177 4.460 -0.053 0.000 0.304 100 C C -1.864 173.457 174.990 0.551 0.000 1.237 100 C CA -0.437 58.726 59.018 0.241 0.000 1.529 100 C CB 1.890 29.655 27.740 0.042 0.000 2.021 100 C HN 0.859 nan 8.230 nan 0.000 0.474 101 Y N 2.847 123.435 120.300 0.481 0.000 2.354 101 Y HA 0.657 5.177 4.550 -0.051 0.000 0.330 101 Y C -0.336 175.688 175.900 0.206 0.000 1.011 101 Y CA -0.088 58.200 58.100 0.314 0.000 1.099 101 Y CB 1.825 40.399 38.460 0.189 0.000 1.179 101 Y HN 0.776 nan 8.280 nan 0.000 0.442 102 S N 6.798 122.118 115.700 -0.633 0.000 2.600 102 S HA 0.890 5.329 4.470 -0.053 0.000 0.300 102 S C -0.829 173.401 174.600 -0.616 0.000 1.087 102 S CA -0.833 57.124 58.200 -0.406 0.000 0.965 102 S CB 1.693 64.774 63.200 -0.198 0.000 1.089 102 S HN 0.754 nan 8.310 nan 0.000 0.496 103 M N -0.166 119.258 119.600 -0.295 0.000 2.732 103 M HA 0.845 5.293 4.480 -0.053 0.000 0.272 103 M C -0.606 175.468 176.300 -0.376 0.000 1.203 103 M CA -0.845 54.255 55.300 -0.335 0.000 0.841 103 M CB 1.293 33.777 32.600 -0.193 0.000 1.685 103 M HN 0.734 nan 8.290 nan 0.000 0.492 104 G N -0.042 108.431 108.800 -0.545 0.000 3.058 104 G HA2 0.525 4.453 3.960 -0.053 0.000 0.282 104 G HA3 0.525 4.453 3.960 -0.053 0.000 0.282 104 G C 0.278 174.730 174.900 -0.747 0.000 1.248 104 G CA 0.136 44.900 45.100 -0.559 0.000 0.822 104 G HN 0.947 nan 8.290 nan 0.000 0.579 105 T N -2.342 112.061 114.554 -0.253 0.000 2.995 105 T HA 0.478 4.796 4.350 -0.053 0.000 0.269 105 T C 0.891 175.569 174.700 -0.037 0.000 1.091 105 T CA 1.635 63.718 62.100 -0.028 0.000 1.128 105 T CB -0.092 68.844 68.868 0.113 0.000 0.891 105 T HN 1.561 nan 8.240 nan 0.000 0.492 106 A N 0.205 122.972 122.820 -0.089 0.000 2.568 106 A HA 0.559 4.848 4.320 -0.053 0.000 0.291 106 A C -0.947 176.576 177.584 -0.101 0.000 1.159 106 A CA -0.242 51.765 52.037 -0.050 0.000 0.679 106 A CB 0.360 19.358 19.000 -0.002 0.000 1.285 106 A HN 0.130 nan 8.150 nan 0.000 0.428 107 D N 0.395 120.748 120.400 -0.078 0.000 2.723 107 D HA -0.125 4.483 4.640 -0.053 0.000 0.236 107 D C -0.320 175.862 176.300 -0.198 0.000 1.138 107 D CA 1.058 54.993 54.000 -0.107 0.000 0.676 107 D CB -1.073 39.674 40.800 -0.088 0.000 1.069 107 D HN 0.523 nan 8.370 nan 0.000 0.430 108 N N 0.199 118.732 118.700 -0.278 0.000 2.463 108 N HA 0.483 5.192 4.740 -0.053 0.000 0.270 108 N C 0.461 175.591 175.510 -0.632 0.000 1.205 108 N CA -0.211 52.511 53.050 -0.547 0.000 0.974 108 N CB 1.095 39.084 38.487 -0.830 0.000 1.197 108 N HN 0.160 nan 8.380 nan 0.000 0.504 109 L N 2.075 122.881 121.223 -0.696 0.000 2.345 109 L HA 0.450 4.758 4.340 -0.053 0.000 0.274 109 L C -1.118 175.435 176.870 -0.528 0.000 0.999 109 L CA -0.564 53.997 54.840 -0.464 0.000 0.849 109 L CB 0.383 42.298 42.059 -0.240 0.000 1.220 109 L HN 0.268 nan 8.230 nan 0.000 0.422 110 F N 3.689 123.543 119.950 -0.160 0.000 2.458 110 F HA 0.442 4.939 4.527 -0.051 0.000 0.336 110 F C -1.146 174.354 175.800 -0.499 0.000 1.114 110 F CA -2.032 55.751 58.000 -0.361 0.000 0.987 110 F CB 0.955 39.888 39.000 -0.112 0.000 1.130 110 F HN 0.315 nan 8.300 nan 0.000 0.458 111 P HA 0.009 nan 4.420 nan 0.000 0.229 111 P C -0.247 176.874 177.300 -0.300 0.000 1.160 111 P CA 0.767 63.482 63.100 -0.641 0.000 0.777 111 P CB 0.577 31.439 31.700 -1.396 0.000 0.814 112 S N -3.443 112.140 115.700 -0.195 0.000 2.655 112 S HA 0.479 4.917 4.470 -0.053 0.000 0.266 112 S C 1.164 175.765 174.600 0.001 0.000 1.149 112 S CA -0.246 57.922 58.200 -0.054 0.000 0.818 112 S CB 0.514 63.696 63.200 -0.032 0.000 1.130 112 S HN 0.008 nan 8.310 nan 0.000 0.476 113 G N 0.569 109.369 108.800 -0.000 0.000 2.453 113 G HA2 -0.126 3.803 3.960 -0.053 0.000 0.215 113 G HA3 -0.126 3.803 3.960 -0.053 0.000 0.215 113 G C 0.674 175.568 174.900 -0.010 0.000 1.201 113 G CA 1.464 46.558 45.100 -0.010 0.000 0.784 113 G HN 0.773 nan 8.290 nan 0.000 0.545 114 D N -0.703 119.702 120.400 0.008 0.000 2.178 114 D HA -0.068 4.541 4.640 -0.053 0.000 0.201 114 D C 1.899 178.209 176.300 0.016 0.000 0.980 114 D CA 0.452 54.451 54.000 -0.002 0.000 0.842 114 D CB -0.165 40.633 40.800 -0.004 0.000 0.948 114 D HN 0.238 nan 8.370 nan 0.000 0.472 115 F N 1.419 121.308 119.950 -0.102 0.000 2.084 115 F HA -0.090 4.405 4.527 -0.054 0.000 0.296 115 F C 2.208 177.951 175.800 -0.094 0.000 1.111 115 F CA 1.434 59.382 58.000 -0.087 0.000 1.224 115 F CB -0.238 38.626 39.000 -0.227 0.000 0.991 115 F HN -0.110 nan 8.300 nan 0.000 0.471 116 E N 0.218 120.451 120.200 0.056 0.000 2.058 116 E HA -0.310 4.008 4.350 -0.053 0.000 0.194 116 E C 2.548 178.959 176.600 -0.315 0.000 0.997 116 E CA 1.457 57.547 56.400 -0.517 0.000 0.801 116 E CB -0.326 28.956 29.700 -0.697 0.000 0.746 116 E HN 0.407 nan 8.360 nan 0.000 0.450 117 R N 0.530 120.934 120.500 -0.161 0.000 2.083 117 R HA -0.172 4.136 4.340 -0.053 0.000 0.237 117 R C 2.385 178.634 176.300 -0.085 0.000 1.137 117 R CA 1.903 57.941 56.100 -0.103 0.000 0.951 117 R CB -0.366 29.890 30.300 -0.073 0.000 0.851 117 R HN 0.265 nan 8.270 nan 0.000 0.434 118 I N -0.774 119.730 120.570 -0.110 0.000 2.202 118 I HA -0.255 3.884 4.170 -0.053 0.000 0.242 118 I C 1.912 177.900 176.117 -0.214 0.000 1.091 118 I CA 1.314 62.500 61.300 -0.190 0.000 1.368 118 I CB -0.391 37.437 38.000 -0.286 0.000 1.058 118 I HN 0.304 nan 8.210 nan 0.000 0.410 119 W N 0.952 122.135 121.300 -0.194 0.000 2.467 119 W HA -0.105 4.523 4.660 -0.053 0.000 0.275 119 W C 2.720 179.369 176.519 0.216 0.000 1.239 119 W CA 1.134 58.496 57.345 0.029 0.000 1.266 119 W CB -0.709 28.775 29.460 0.040 0.000 1.112 119 W HN -0.013 nan 8.180 nan 0.000 0.576 120 T N -0.403 114.291 114.554 0.232 0.000 2.777 120 T HA -0.254 4.064 4.350 -0.053 0.000 0.266 120 T C 1.645 176.492 174.700 0.245 0.000 1.040 120 T CA 1.682 63.929 62.100 0.245 0.000 1.141 120 T CB -0.281 68.630 68.868 0.072 0.000 0.868 120 T HN 0.027 nan 8.240 nan 0.000 0.444 121 Q N 0.137 120.012 119.800 0.125 0.000 2.050 121 Q HA -0.135 4.173 4.340 -0.053 0.000 0.202 121 Q C 1.964 178.034 176.000 0.115 0.000 0.980 121 Q CA 1.565 57.419 55.803 0.086 0.000 0.840 121 Q CB -0.598 28.147 28.738 0.012 0.000 0.898 121 Q HN 0.624 nan 8.270 nan 0.000 0.424 122 Y N -0.155 120.105 120.300 -0.067 0.000 2.145 122 Y HA -0.215 4.303 4.550 -0.053 0.000 0.286 122 Y C 1.877 177.806 175.900 0.048 0.000 1.145 122 Y CA 1.722 59.746 58.100 -0.127 0.000 1.148 122 Y CB -0.797 37.405 38.460 -0.431 0.000 0.981 122 Y HN 0.291 nan 8.280 nan 0.000 0.507 123 F N 1.218 121.203 119.950 0.059 0.000 2.095 123 F HA -0.222 4.273 4.527 -0.054 0.000 0.298 123 F C 2.096 177.946 175.800 0.084 0.000 1.104 123 F CA 2.270 60.337 58.000 0.112 0.000 1.232 123 F CB -0.622 38.562 39.000 0.307 0.000 0.987 123 F HN 0.043 nan 8.300 nan 0.000 0.475 124 D N 0.136 120.637 120.400 0.168 0.000 2.133 124 D HA -0.183 4.426 4.640 -0.053 0.000 0.195 124 D C 2.413 178.651 176.300 -0.103 0.000 0.997 124 D CA 1.186 55.229 54.000 0.071 0.000 0.840 124 D CB -0.355 40.525 40.800 0.132 0.000 0.947 124 D HN 0.319 nan 8.370 nan 0.000 0.452 125 R N 0.396 120.818 120.500 -0.131 0.000 2.092 125 R HA -0.040 4.269 4.340 -0.053 0.000 0.231 125 R C 2.250 178.351 176.300 -0.332 0.000 1.119 125 R CA 0.702 56.694 56.100 -0.180 0.000 0.970 125 R CB -0.289 29.939 30.300 -0.120 0.000 0.864 125 R HN 0.387 nan 8.270 nan 0.000 0.440 126 Q N -0.361 119.128 119.800 -0.519 0.000 2.079 126 Q HA -0.173 4.136 4.340 -0.053 0.000 0.200 126 Q C 1.954 177.277 176.000 -1.129 0.000 0.974 126 Q CA 1.174 56.475 55.803 -0.837 0.000 0.840 126 Q CB -0.290 27.864 28.738 -0.974 0.000 0.898 126 Q HN 0.315 nan 8.270 nan 0.000 0.430 127 Y N 1.858 121.469 120.300 -1.149 0.000 2.163 127 Y HA -0.168 4.351 4.550 -0.051 0.000 0.288 127 Y C 2.340 177.976 175.900 -0.440 0.000 1.136 127 Y CA 1.423 59.040 58.100 -0.804 0.000 1.147 127 Y CB -0.595 37.549 38.460 -0.527 0.000 0.987 127 Y HN 0.032 nan 8.280 nan 0.000 0.509 128 T N 0.763 115.133 114.554 -0.307 0.000 2.684 128 T HA -0.214 4.104 4.350 -0.053 0.000 0.267 128 T C 2.142 176.703 174.700 -0.231 0.000 1.036 128 T CA 1.807 63.744 62.100 -0.271 0.000 1.148 128 T CB -0.769 67.988 68.868 -0.185 0.000 0.863 128 T HN 0.431 nan 8.240 nan 0.000 0.436 129 A N 1.144 123.817 122.820 -0.246 0.000 1.902 129 A HA -0.093 4.196 4.320 -0.053 0.000 0.217 129 A C 2.632 180.118 177.584 -0.163 0.000 1.181 129 A CA 2.018 53.943 52.037 -0.187 0.000 0.623 129 A CB -0.918 17.962 19.000 -0.201 0.000 0.818 129 A HN 0.440 nan 8.150 nan 0.000 0.443 130 S N -0.417 115.136 115.700 -0.246 0.000 2.359 130 S HA -0.174 4.264 4.470 -0.053 0.000 0.224 130 S C 2.107 176.693 174.600 -0.024 0.000 1.035 130 S CA 1.474 59.602 58.200 -0.119 0.000 1.018 130 S CB -0.333 62.795 63.200 -0.120 0.000 0.876 130 S HN 0.598 nan 8.310 nan 0.000 0.448 131 R N 1.042 121.493 120.500 -0.081 0.000 2.075 131 R HA 0.012 4.321 4.340 -0.053 0.000 0.232 131 R C 2.599 178.880 176.300 -0.033 0.000 1.126 131 R CA 1.197 57.257 56.100 -0.068 0.000 0.963 131 R CB -0.524 29.652 30.300 -0.207 0.000 0.858 131 R HN 0.410 nan 8.270 nan 0.000 0.435 132 A N 0.736 123.520 122.820 -0.060 0.000 1.877 132 A HA -0.129 4.159 4.320 -0.053 0.000 0.216 132 A C 2.293 179.885 177.584 0.013 0.000 1.186 132 A CA 1.495 53.512 52.037 -0.034 0.000 0.620 132 A CB -0.740 18.225 19.000 -0.058 0.000 0.822 132 A HN 0.203 nan 8.150 nan 0.000 0.443 133 V N -0.251 119.688 119.914 0.041 0.000 2.427 133 V HA -0.100 3.988 4.120 -0.053 0.000 0.248 133 V C 2.759 178.962 176.094 0.183 0.000 1.051 133 V CA 2.135 64.510 62.300 0.126 0.000 1.048 133 V CB -0.679 31.266 31.823 0.203 0.000 0.666 133 V HN 0.594 nan 8.190 nan 0.000 0.456 134 A N -0.080 122.829 122.820 0.149 0.000 1.933 134 A HA -0.254 4.034 4.320 -0.053 0.000 0.218 134 A C 2.367 180.046 177.584 0.158 0.000 1.175 134 A CA 2.018 54.160 52.037 0.176 0.000 0.628 134 A CB -0.670 18.428 19.000 0.164 0.000 0.814 134 A HN 0.582 nan 8.150 nan 0.000 0.444 135 R N -0.559 120.008 120.500 0.110 0.000 2.096 135 R HA -0.134 4.175 4.340 -0.053 0.000 0.235 135 R C 1.808 178.158 176.300 0.084 0.000 1.127 135 R CA 1.513 57.664 56.100 0.084 0.000 0.968 135 R CB -0.109 30.215 30.300 0.041 0.000 0.861 135 R HN 0.438 nan 8.270 nan 0.000 0.440 136 E N -0.063 120.194 120.200 0.095 0.000 2.152 136 E HA -0.108 4.211 4.350 -0.053 0.000 0.192 136 E C 2.017 178.774 176.600 0.262 0.000 0.983 136 E CA 0.822 57.289 56.400 0.111 0.000 0.818 136 E CB -0.103 29.590 29.700 -0.012 0.000 0.758 136 E HN 0.182 nan 8.360 nan 0.000 0.467 137 V N 1.365 121.442 119.914 0.272 0.000 2.407 137 V HA -0.217 3.871 4.120 -0.053 0.000 0.248 137 V C 2.417 178.556 176.094 0.076 0.000 1.055 137 V CA 1.244 63.646 62.300 0.169 0.000 1.049 137 V CB -0.433 31.480 31.823 0.150 0.000 0.662 137 V HN 0.187 nan 8.190 nan 0.000 0.455 138 L N -0.646 120.624 121.223 0.078 0.000 2.072 138 L HA -0.113 4.195 4.340 -0.053 0.000 0.205 138 L C 2.695 179.579 176.870 0.024 0.000 1.079 138 L CA 1.599 56.454 54.840 0.026 0.000 0.752 138 L CB -0.551 41.518 42.059 0.016 0.000 0.906 138 L HN 0.201 nan 8.230 nan 0.000 0.436 139 R N 0.291 120.818 120.500 0.045 0.000 2.075 139 R HA -0.123 4.186 4.340 -0.053 0.000 0.232 139 R C 2.331 178.653 176.300 0.037 0.000 1.126 139 R CA 1.277 57.397 56.100 0.033 0.000 0.963 139 R CB -0.201 30.117 30.300 0.030 0.000 0.858 139 R HN 0.324 nan 8.270 nan 0.000 0.435 140 A N -0.015 122.849 122.820 0.072 0.000 2.019 140 A HA -0.127 4.162 4.320 -0.053 0.000 0.219 140 A C 1.894 179.482 177.584 0.006 0.000 1.164 140 A CA 1.868 53.947 52.037 0.069 0.000 0.644 140 A CB -0.511 18.586 19.000 0.161 0.000 0.805 140 A HN 0.576 nan 8.150 nan 0.000 0.449 141 T N -4.342 110.206 114.554 -0.010 0.000 3.105 141 T HA 0.417 4.736 4.350 -0.053 0.000 0.253 141 T C 1.145 175.837 174.700 -0.013 0.000 1.047 141 T CA 0.850 62.935 62.100 -0.025 0.000 0.944 141 T CB -0.189 68.656 68.868 -0.037 0.000 1.016 141 T HN 1.619 nan 8.240 nan 0.000 0.544 142 G N 1.679 110.476 108.800 -0.005 0.000 2.356 142 G HA2 -0.232 3.696 3.960 -0.053 0.000 0.296 142 G HA3 -0.232 3.696 3.960 -0.053 0.000 0.296 142 G C -0.012 174.882 174.900 -0.011 0.000 1.022 142 G CA 0.359 45.456 45.100 -0.005 0.000 0.961 142 G HN 0.673 nan 8.290 nan 0.000 0.510 143 T N -0.163 114.381 114.554 -0.018 0.000 2.795 143 T HA 0.526 4.845 4.350 -0.053 0.000 0.282 143 T C -0.049 174.624 174.700 -0.044 0.000 0.980 143 T CA -0.170 61.909 62.100 -0.035 0.000 1.012 143 T CB 1.948 70.783 68.868 -0.055 0.000 0.936 143 T HN 0.439 nan 8.240 nan 0.000 0.457 144 E N 4.001 124.177 120.200 -0.040 0.000 2.207 144 E HA 0.430 4.748 4.350 -0.053 0.000 0.250 144 E C -2.638 173.937 176.600 -0.042 0.000 0.890 144 E CA -2.034 54.347 56.400 -0.032 0.000 0.749 144 E CB 0.657 30.354 29.700 -0.006 0.000 1.193 144 E HN 0.244 nan 8.360 nan 0.000 0.423 145 P HA 0.042 nan 4.420 nan 0.000 0.269 145 P C -0.591 176.748 177.300 0.065 0.000 1.209 145 P CA -0.264 62.796 63.100 -0.068 0.000 0.776 145 P CB 0.529 32.031 31.700 -0.329 0.000 0.876 146 D N 1.708 122.178 120.400 0.117 0.000 2.487 146 D HA 0.076 4.685 4.640 -0.053 0.000 0.243 146 D C 1.280 177.664 176.300 0.140 0.000 1.154 146 D CA 1.753 55.807 54.000 0.089 0.000 0.876 146 D CB 0.037 40.860 40.800 0.038 0.000 1.161 146 D HN 0.693 nan 8.370 nan 0.000 0.478 147 G N 2.249 111.112 108.800 0.104 0.000 2.176 147 G HA2 -0.017 3.911 3.960 -0.053 0.000 0.232 147 G HA3 -0.017 3.911 3.960 -0.053 0.000 0.232 147 G C 0.672 175.646 174.900 0.124 0.000 0.986 147 G CA 0.205 45.377 45.100 0.121 0.000 0.643 147 G HN 1.489 nan 8.290 nan 0.000 0.522 148 G N -2.366 106.501 108.800 0.110 0.000 2.690 148 G HA2 0.166 4.095 3.960 -0.053 0.000 0.686 148 G HA3 0.166 4.095 3.960 -0.053 0.000 0.686 148 G C 0.720 175.700 174.900 0.133 0.000 1.277 148 G CA 0.040 45.198 45.100 0.097 0.000 0.799 148 G HN 1.270 nan 8.290 nan 0.000 0.613 149 V N 1.056 121.031 119.914 0.101 0.000 2.261 149 V HA -0.142 3.947 4.120 -0.053 0.000 0.246 149 V C 2.738 178.943 176.094 0.185 0.000 1.047 149 V CA 2.749 65.129 62.300 0.134 0.000 1.015 149 V CB -0.531 31.341 31.823 0.082 0.000 0.642 149 V HN 0.775 nan 8.190 nan 0.000 0.446 150 E N 0.432 120.704 120.200 0.120 0.000 2.110 150 E HA -0.170 4.148 4.350 -0.053 0.000 0.193 150 E C 2.335 179.005 176.600 0.117 0.000 0.988 150 E CA 1.518 57.976 56.400 0.096 0.000 0.804 150 E CB -0.668 29.067 29.700 0.059 0.000 0.745 150 E HN 0.573 nan 8.360 nan 0.000 0.458 151 A N 0.740 123.645 122.820 0.142 0.000 1.933 151 A HA -0.171 4.118 4.320 -0.053 0.000 0.218 151 A C 2.076 179.775 177.584 0.192 0.000 1.175 151 A CA 1.218 53.346 52.037 0.151 0.000 0.628 151 A CB -0.758 18.337 19.000 0.158 0.000 0.814 151 A HN 0.278 nan 8.150 nan 0.000 0.444 152 F N 0.501 120.498 119.950 0.079 0.000 2.146 152 F HA -0.064 4.431 4.527 -0.053 0.000 0.298 152 F C 1.729 177.542 175.800 0.021 0.000 1.096 152 F CA 1.622 59.654 58.000 0.054 0.000 1.275 152 F CB -0.156 38.862 39.000 0.030 0.000 1.008 152 F HN 0.123 nan 8.300 nan 0.000 0.480 153 L N -0.351 120.892 121.223 0.034 0.000 2.418 153 L HA -0.025 4.284 4.340 -0.053 0.000 0.218 153 L C 0.277 177.131 176.870 -0.025 0.000 1.125 153 L CA 0.485 55.287 54.840 -0.063 0.000 0.835 153 L CB -0.613 41.466 42.059 0.034 0.000 0.953 153 L HN 0.026 nan 8.230 nan 0.000 0.454 154 D N 0.637 121.050 120.400 0.022 0.000 2.517 154 D HA 0.159 4.767 4.640 -0.053 0.000 0.220 154 D C 0.257 176.613 176.300 0.093 0.000 1.158 154 D CA -0.376 53.676 54.000 0.086 0.000 0.992 154 D CB 0.151 40.998 40.800 0.079 0.000 1.058 154 D HN 0.266 nan 8.370 nan 0.000 0.516 155 C N 1.343 120.720 119.300 0.128 0.000 3.933 155 C HA 0.638 5.067 4.460 -0.053 0.000 0.208 155 C C 0.161 175.164 174.990 0.023 0.000 3.191 155 C CA -0.655 58.378 59.018 0.025 0.000 1.883 155 C CB 0.754 28.412 27.740 -0.137 0.000 3.793 155 C HN 0.329 nan 8.230 nan 0.000 0.469 156 E N 2.115 122.262 120.200 -0.088 0.000 3.406 156 E HA 0.382 4.701 4.350 -0.053 0.000 0.210 156 E C -2.541 173.877 176.600 -0.304 0.000 1.167 156 E CA -1.398 54.891 56.400 -0.186 0.000 1.132 156 E CB 0.597 30.153 29.700 -0.240 0.000 1.309 156 E HN 0.547 nan 8.360 nan 0.000 0.424 157 P HA 0.191 nan 4.420 nan 0.000 0.274 157 P C -0.375 176.690 177.300 -0.391 0.000 1.237 157 P CA -0.650 62.200 63.100 -0.416 0.000 0.793 157 P CB 1.325 32.673 31.700 -0.586 0.000 0.977 158 L N 2.494 123.440 121.223 -0.461 0.000 2.439 158 L HA 0.505 4.813 4.340 -0.053 0.000 0.270 158 L C -1.581 175.136 176.870 -0.256 0.000 0.972 158 L CA -0.912 53.788 54.840 -0.234 0.000 0.836 158 L CB 1.646 43.655 42.059 -0.084 0.000 1.255 158 L HN 0.165 nan 8.230 nan 0.000 0.404 159 L N 5.281 126.474 121.223 -0.051 0.000 2.313 159 L HA 0.676 4.984 4.340 -0.053 0.000 0.283 159 L C -0.889 176.119 176.870 0.230 0.000 1.013 159 L CA -0.016 54.915 54.840 0.151 0.000 0.816 159 L CB 1.135 43.530 42.059 0.559 0.000 1.236 159 L HN 0.669 nan 8.230 nan 0.000 0.419 160 R N 4.862 125.513 120.500 0.253 0.000 2.513 160 R HA 0.445 4.753 4.340 -0.053 0.000 0.301 160 R C -1.695 174.861 176.300 0.428 0.000 0.968 160 R CA -0.606 55.665 56.100 0.286 0.000 0.872 160 R CB 1.988 32.417 30.300 0.214 0.000 1.177 160 R HN 0.592 nan 8.270 nan 0.000 0.444 161 F N 2.866 123.066 119.950 0.417 0.000 2.458 161 F HA 0.499 4.995 4.527 -0.051 0.000 0.336 161 F C -0.477 175.597 175.800 0.457 0.000 1.114 161 F CA -0.611 57.708 58.000 0.533 0.000 0.987 161 F CB 1.170 40.651 39.000 0.802 0.000 1.130 161 F HN 0.268 nan 8.300 nan 0.000 0.458 162 R N 4.933 125.380 120.500 -0.089 0.000 2.561 162 R HA 0.295 4.604 4.340 -0.053 0.000 0.297 162 R C -2.045 174.274 176.300 0.032 0.000 0.969 162 R CA -1.031 55.081 56.100 0.021 0.000 0.879 162 R CB 2.108 32.406 30.300 -0.004 0.000 1.178 162 R HN 0.624 nan 8.270 nan 0.000 0.445 163 Y N 4.211 124.452 120.300 -0.098 0.000 2.328 163 Y HA 0.423 4.941 4.550 -0.052 0.000 0.333 163 Y C -1.396 174.427 175.900 -0.129 0.000 0.958 163 Y CA -1.542 56.575 58.100 0.027 0.000 1.167 163 Y CB 0.508 39.011 38.460 0.072 0.000 1.151 163 Y HN 0.418 nan 8.280 nan 0.000 0.470 164 F N 6.884 126.643 119.950 -0.319 0.000 2.380 164 F HA 0.617 5.111 4.527 -0.055 0.000 0.319 164 F C -1.666 173.779 175.800 -0.592 0.000 1.113 164 F CA -2.195 55.550 58.000 -0.425 0.000 1.056 164 F CB 0.246 39.093 39.000 -0.256 0.000 1.289 164 F HN 0.404 nan 8.300 nan 0.000 0.515 179 R N -0.332 120.248 120.500 0.133 0.000 2.194 179 R HA 0.562 4.870 4.340 -0.053 0.000 0.194 179 R C 0.063 176.456 176.300 0.154 0.000 0.985 179 R CA 1.109 57.306 56.100 0.163 0.000 1.104 179 R CB 0.924 31.317 30.300 0.155 0.000 1.092 179 R HN 0.529 nan 8.270 nan 0.000 0.555 180 M N 0.642 120.331 119.600 0.149 0.000 2.213 180 M HA 0.711 5.159 4.480 -0.053 0.000 0.286 180 M C -0.700 175.698 176.300 0.163 0.000 1.008 180 M CA -1.102 54.287 55.300 0.148 0.000 0.937 180 M CB 1.136 33.844 32.600 0.179 0.000 1.600 180 M HN 0.194 nan 8.290 nan 0.000 0.450 181 A N 3.820 126.701 122.820 0.101 0.000 2.448 181 A HA 0.711 4.999 4.320 -0.053 0.000 0.239 181 A C -2.350 175.297 177.584 0.104 0.000 1.080 181 A CA -1.070 51.001 52.037 0.057 0.000 0.779 181 A CB -0.645 18.369 19.000 0.024 0.000 1.026 181 A HN 0.763 nan 8.150 nan 0.000 0.499 182 P HA 0.231 nan 4.420 nan 0.000 0.267 182 P C -0.512 176.836 177.300 0.079 0.000 1.205 182 P CA 0.772 63.862 63.100 -0.017 0.000 0.765 182 P CB 0.378 32.044 31.700 -0.057 0.000 0.828 183 H N 1.172 120.180 119.070 -0.104 0.000 2.981 183 H HA 0.428 4.957 4.556 -0.046 0.000 0.327 183 H C -1.447 173.774 175.328 -0.178 0.000 1.342 183 H CA -0.873 55.104 56.048 -0.118 0.000 1.123 183 H CB 0.599 30.250 29.762 -0.185 0.000 1.851 183 H HN 0.396 nan 8.280 nan 0.000 0.531 184 Y N -0.403 119.822 120.300 -0.124 0.000 2.562 184 Y HA 0.590 5.115 4.550 -0.041 0.000 0.343 184 Y C -0.900 175.122 175.900 0.204 0.000 1.025 184 Y CA -1.248 56.810 58.100 -0.070 0.000 1.082 184 Y CB 0.889 39.366 38.460 0.030 0.000 1.264 184 Y HN 0.387 nan 8.280 nan 0.000 0.478 185 D N 1.463 122.096 120.400 0.389 0.000 2.253 185 D HA 0.328 4.937 4.640 -0.053 0.000 0.249 185 D C 0.217 176.703 176.300 0.309 0.000 1.049 185 D CA -0.345 53.873 54.000 0.364 0.000 0.929 185 D CB 1.783 42.900 40.800 0.527 0.000 1.176 185 D HN 0.728 nan 8.370 nan 0.000 0.437 186 L N 0.801 122.147 121.223 0.205 0.000 2.791 186 L HA 0.107 4.415 4.340 -0.053 0.000 0.239 186 L C 0.869 177.918 176.870 0.298 0.000 1.203 186 L CA -0.141 54.864 54.840 0.275 0.000 1.002 186 L CB -0.296 41.855 42.059 0.153 0.000 1.295 186 L HN 0.239 nan 8.230 nan 0.000 0.504 187 S N -0.952 114.914 115.700 0.277 0.000 2.686 187 S HA 0.257 4.695 4.470 -0.053 0.000 0.270 187 S C 0.776 175.512 174.600 0.225 0.000 1.194 187 S CA -0.613 57.726 58.200 0.233 0.000 0.990 187 S CB 1.501 64.905 63.200 0.339 0.000 1.029 187 S HN 0.141 nan 8.310 nan 0.000 0.560 188 M N 1.054 120.747 119.600 0.156 0.000 2.102 188 M HA 0.227 4.675 4.480 -0.053 0.000 0.259 188 M C 0.227 176.648 176.300 0.202 0.000 1.083 188 M CA 1.626 57.027 55.300 0.168 0.000 1.141 188 M CB -0.643 32.020 32.600 0.104 0.000 1.318 188 M HN 0.843 nan 8.290 nan 0.000 0.421 189 V N -2.922 117.110 119.914 0.197 0.000 3.078 189 V HA 0.771 4.859 4.120 -0.053 0.000 0.311 189 V C -0.910 175.312 176.094 0.214 0.000 1.138 189 V CA -0.614 61.801 62.300 0.190 0.000 1.007 189 V CB 1.552 33.466 31.823 0.153 0.000 1.045 189 V HN 0.230 nan 8.190 nan 0.000 0.432 190 T N 4.113 118.772 114.554 0.175 0.000 2.841 190 T HA 0.717 5.036 4.350 -0.053 0.000 0.285 190 T C -0.976 173.717 174.700 -0.012 0.000 0.991 190 T CA -0.220 61.960 62.100 0.135 0.000 0.966 190 T CB 1.252 70.249 68.868 0.216 0.000 0.962 190 T HN 0.604 nan 8.240 nan 0.000 0.438 191 L N 4.018 125.234 121.223 -0.012 0.000 2.282 191 L HA 0.621 4.930 4.340 -0.053 0.000 0.288 191 L C -0.440 176.359 176.870 -0.118 0.000 1.033 191 L CA -0.278 54.499 54.840 -0.106 0.000 0.807 191 L CB 1.052 43.044 42.059 -0.111 0.000 1.209 191 L HN 0.606 nan 8.230 nan 0.000 0.423 192 I N 3.112 123.563 120.570 -0.198 0.000 2.498 192 I HA 0.444 4.582 4.170 -0.053 0.000 0.290 192 I C -0.508 175.557 176.117 -0.088 0.000 1.032 192 I CA -0.601 60.607 61.300 -0.153 0.000 1.073 192 I CB 1.836 39.681 38.000 -0.259 0.000 1.251 192 I HN 0.516 nan 8.210 nan 0.000 0.426 193 Q N 5.556 125.365 119.800 0.015 0.000 2.375 193 Q HA 0.624 4.933 4.340 -0.053 0.000 0.271 193 Q C -1.345 174.708 176.000 0.088 0.000 1.074 193 Q CA -0.847 55.003 55.803 0.079 0.000 0.808 193 Q CB 3.313 32.145 28.738 0.157 0.000 1.327 193 Q HN 0.555 nan 8.270 nan 0.000 0.441 194 Q N -0.073 119.787 119.800 0.101 0.000 2.615 194 Q HA 0.581 4.890 4.340 -0.053 0.000 0.298 194 Q C -0.851 175.199 176.000 0.082 0.000 1.023 194 Q CA -0.751 55.094 55.803 0.070 0.000 0.768 194 Q CB 2.432 31.193 28.738 0.037 0.000 1.500 194 Q HN 0.763 nan 8.270 nan 0.000 0.441 202 V N 6.390 125.811 119.914 -0.822 0.000 2.348 202 V HA 0.251 4.339 4.120 -0.053 0.000 0.270 202 V C 0.749 176.241 176.094 -1.003 0.000 1.037 202 V CA 0.732 62.645 62.300 -0.645 0.000 0.872 202 V CB 0.728 32.364 31.823 -0.312 0.000 1.002 202 V HN 0.958 nan 8.190 nan 0.000 0.464 203 S N 5.228 120.543 115.700 -0.641 0.000 2.329 203 S HA 0.009 4.448 4.470 -0.053 0.000 0.215 203 S C 0.932 175.375 174.600 -0.263 0.000 1.031 203 S CA 0.664 58.626 58.200 -0.396 0.000 0.985 203 S CB -0.102 62.986 63.200 -0.186 0.000 0.917 203 S HN 0.518 nan 8.310 nan 0.000 0.441 204 L N 3.070 124.195 121.223 -0.163 0.000 2.455 204 L HA 0.306 4.615 4.340 -0.053 0.000 0.272 204 L C -0.567 176.270 176.870 -0.054 0.000 1.174 204 L CA 0.656 55.455 54.840 -0.067 0.000 0.869 204 L CB 0.524 42.593 42.059 0.016 0.000 1.130 204 L HN 0.408 nan 8.230 nan 0.000 0.474 205 Q N 4.304 124.080 119.800 -0.040 0.000 2.359 205 Q HA 0.796 5.105 4.340 -0.053 0.000 0.274 205 Q C -1.323 174.882 176.000 0.341 0.000 1.074 205 Q CA -0.717 55.130 55.803 0.074 0.000 0.810 205 Q CB 2.134 30.817 28.738 -0.091 0.000 1.342 205 Q HN 0.793 nan 8.270 nan 0.000 0.427 206 A N 1.090 124.172 122.820 0.437 0.000 2.475 206 A HA 0.499 4.788 4.320 -0.053 0.000 0.301 206 A C -0.905 176.837 177.584 0.264 0.000 1.059 206 A CA -0.672 51.627 52.037 0.436 0.000 0.710 206 A CB 1.546 20.752 19.000 0.342 0.000 1.288 206 A HN 0.729 nan 8.150 nan 0.000 0.408 207 E N 1.095 121.273 120.200 -0.038 0.000 2.257 207 E HA 0.456 4.774 4.350 -0.053 0.000 0.278 207 E C -1.267 175.247 176.600 -0.143 0.000 1.049 207 E CA -0.045 56.115 56.400 -0.400 0.000 0.876 207 E CB 0.521 29.831 29.700 -0.650 0.000 1.035 207 E HN 0.377 nan 8.360 nan 0.000 0.419 208 V N 3.951 123.805 119.914 -0.101 0.000 2.569 208 V HA 0.417 4.505 4.120 -0.053 0.000 0.301 208 V C 0.678 176.747 176.094 -0.041 0.000 1.044 208 V CA -0.216 62.066 62.300 -0.030 0.000 0.874 208 V CB 1.483 33.325 31.823 0.032 0.000 1.002 208 V HN 0.961 nan 8.190 nan 0.000 0.424 209 G N 3.167 111.943 108.800 -0.039 0.000 2.249 209 G HA2 0.089 4.017 3.960 -0.053 0.000 0.273 209 G HA3 0.089 4.017 3.960 -0.053 0.000 0.273 209 G C 1.059 175.926 174.900 -0.055 0.000 1.036 209 G CA 0.640 45.719 45.100 -0.035 0.000 0.824 209 G HN 2.519 nan 8.290 nan 0.000 0.504 210 G N -2.514 106.229 108.800 -0.095 0.000 2.171 210 G HA2 0.413 4.341 3.960 -0.053 0.000 0.238 210 G HA3 0.413 4.341 3.960 -0.053 0.000 0.238 210 G C 0.361 175.189 174.900 -0.121 0.000 1.039 210 G CA 0.911 45.944 45.100 -0.112 0.000 0.759 210 G HN 2.600 nan 8.290 nan 0.000 0.501 211 A N -1.030 121.692 122.820 -0.162 0.000 2.565 211 A HA 0.668 4.957 4.320 -0.053 0.000 0.298 211 A C -0.617 176.893 177.584 -0.123 0.000 1.062 211 A CA -0.751 51.221 52.037 -0.107 0.000 0.723 211 A CB 0.690 19.686 19.000 -0.006 0.000 1.282 211 A HN 0.938 nan 8.150 nan 0.000 0.400 212 F N 2.255 122.254 119.950 0.081 0.000 2.494 212 F HA 0.375 4.869 4.527 -0.055 0.000 0.369 212 F C 1.175 177.029 175.800 0.091 0.000 1.098 212 F CA 0.982 59.053 58.000 0.118 0.000 1.154 212 F CB 0.958 40.083 39.000 0.208 0.000 1.103 212 F HN 0.488 nan 8.300 nan 0.000 0.549 213 T N 2.786 117.482 114.554 0.237 0.000 2.943 213 T HA 0.249 4.568 4.350 -0.053 0.000 0.284 213 T C -0.530 174.258 174.700 0.148 0.000 1.015 213 T CA -0.872 61.323 62.100 0.158 0.000 1.042 213 T CB 0.922 69.860 68.868 0.116 0.000 1.055 213 T HN 0.250 nan 8.240 nan 0.000 0.500 214 D N 1.238 121.693 120.400 0.091 0.000 2.382 214 D HA 0.319 4.927 4.640 -0.053 0.000 0.245 214 D C -0.280 176.070 176.300 0.082 0.000 1.120 214 D CA 0.094 54.121 54.000 0.046 0.000 0.890 214 D CB 0.506 41.308 40.800 0.004 0.000 1.201 214 D HN 0.277 nan 8.370 nan 0.000 0.433 215 L N 3.908 125.171 121.223 0.067 0.000 2.556 215 L HA 0.301 4.610 4.340 -0.053 0.000 0.243 215 L C -2.134 174.809 176.870 0.122 0.000 1.331 215 L CA -1.578 53.335 54.840 0.122 0.000 0.927 215 L CB 0.942 43.029 42.059 0.047 0.000 1.219 215 L HN 0.204 nan 8.230 nan 0.000 0.490 216 P HA -0.019 nan 4.420 nan 0.000 0.273 216 P C -0.782 176.628 177.300 0.184 0.000 1.250 216 P CA -0.170 63.002 63.100 0.120 0.000 0.793 216 P CB 0.489 32.219 31.700 0.050 0.000 1.011 217 Y N -0.565 119.745 120.300 0.016 0.000 2.379 217 Y HA 0.469 4.987 4.550 -0.053 0.000 0.337 217 Y C 0.242 176.137 175.900 -0.009 0.000 1.238 217 Y CA -0.771 57.349 58.100 0.034 0.000 1.405 217 Y CB 0.512 38.981 38.460 0.015 0.000 1.310 217 Y HN 0.182 nan 8.280 nan 0.000 0.569 218 R N 4.169 124.562 120.500 -0.178 0.000 2.545 218 R HA 0.229 4.538 4.340 -0.053 0.000 0.289 218 R C -2.552 173.685 176.300 -0.104 0.000 1.327 218 R CA -1.797 54.116 56.100 -0.311 0.000 1.040 218 R CB 1.429 31.562 30.300 -0.279 0.000 1.176 218 R HN 0.498 nan 8.270 nan 0.000 0.518 219 P HA -0.173 nan 4.420 nan 0.000 0.222 219 P C 0.661 177.970 177.300 0.014 0.000 1.142 219 P CA 1.272 64.402 63.100 0.049 0.000 0.788 219 P CB 0.321 32.066 31.700 0.074 0.000 0.767 220 D N -2.052 118.328 120.400 -0.035 0.000 2.349 220 D HA 0.199 4.807 4.640 -0.053 0.000 0.214 220 D C 0.540 176.840 176.300 -0.000 0.000 1.063 220 D CA 0.020 54.006 54.000 -0.024 0.000 0.847 220 D CB 0.284 41.053 40.800 -0.052 0.000 0.933 220 D HN 0.041 nan 8.370 nan 0.000 0.513 221 A N -0.090 122.745 122.820 0.024 0.000 2.593 221 A HA 0.594 4.883 4.320 -0.053 0.000 0.290 221 A C -1.489 176.164 177.584 0.114 0.000 1.126 221 A CA -0.751 51.334 52.037 0.080 0.000 0.695 221 A CB 2.239 21.313 19.000 0.122 0.000 1.290 221 A HN 0.074 nan 8.150 nan 0.000 0.414 222 V N 1.008 120.975 119.914 0.090 0.000 2.581 222 V HA 0.689 4.777 4.120 -0.053 0.000 0.303 222 V C -0.960 175.081 176.094 -0.089 0.000 1.041 222 V CA -0.764 61.541 62.300 0.008 0.000 0.907 222 V CB 1.404 33.202 31.823 -0.043 0.000 0.994 222 V HN 1.105 nan 8.190 nan 0.000 0.442 223 L N 7.337 128.402 121.223 -0.264 0.000 2.290 223 L HA 0.590 4.898 4.340 -0.053 0.000 0.284 223 L C -0.539 175.952 176.870 -0.632 0.000 1.078 223 L CA 0.451 54.910 54.840 -0.635 0.000 0.815 223 L CB 1.363 42.956 42.059 -0.775 0.000 1.162 223 L HN 0.500 nan 8.230 nan 0.000 0.435 224 V N 6.228 125.693 119.914 -0.748 0.000 2.384 224 V HA 0.418 4.507 4.120 -0.053 0.000 0.287 224 V C -0.553 175.166 176.094 -0.625 0.000 1.020 224 V CA -0.408 61.468 62.300 -0.707 0.000 0.850 224 V CB 1.091 32.351 31.823 -0.938 0.000 0.987 224 V HN 0.491 nan 8.190 nan 0.000 0.436 225 F N 2.812 122.565 119.950 -0.330 0.000 2.427 225 F HA 0.492 4.989 4.527 -0.049 0.000 0.346 225 F C 0.597 176.348 175.800 -0.082 0.000 1.120 225 F CA -1.120 56.744 58.000 -0.226 0.000 1.033 225 F CB 1.194 40.051 39.000 -0.238 0.000 1.126 225 F HN 0.374 nan 8.300 nan 0.000 0.462 226 C N 2.476 121.888 119.300 0.187 0.000 2.536 226 C HA 0.706 5.134 4.460 -0.053 0.000 0.396 226 C C 1.009 176.136 174.990 0.227 0.000 1.279 226 C CA -0.417 58.712 59.018 0.185 0.000 2.148 226 C CB 0.180 28.020 27.740 0.167 0.000 2.584 226 C HN 0.975 nan 8.230 nan 0.000 0.579 227 G N 0.767 109.721 108.800 0.256 0.000 2.601 227 G HA2 0.527 4.456 3.960 -0.053 0.000 0.317 227 G HA3 0.527 4.456 3.960 -0.053 0.000 0.317 227 G C 0.750 175.857 174.900 0.345 0.000 1.246 227 G CA 0.196 45.489 45.100 0.321 0.000 1.012 227 G HN 0.957 nan 8.290 nan 0.000 0.494 228 A N -0.369 122.732 122.820 0.469 0.000 2.024 228 A HA -0.025 4.263 4.320 -0.053 0.000 0.220 228 A C 2.182 180.053 177.584 0.478 0.000 1.164 228 A CA 1.122 53.506 52.037 0.578 0.000 0.643 228 A CB -0.338 19.187 19.000 0.875 0.000 0.806 228 A HN 0.454 nan 8.150 nan 0.000 0.451 229 I N -0.282 120.515 120.570 0.378 0.000 2.394 229 I HA -0.190 3.949 4.170 -0.053 0.000 0.251 229 I C 2.812 179.045 176.117 0.194 0.000 1.136 229 I CA 1.232 62.686 61.300 0.257 0.000 1.425 229 I CB -1.492 36.632 38.000 0.206 0.000 1.079 229 I HN 0.373 nan 8.210 nan 0.000 0.425 230 A N 0.568 123.516 122.820 0.212 0.000 1.898 230 A HA -0.161 4.127 4.320 -0.053 0.000 0.216 230 A C 2.414 180.081 177.584 0.137 0.000 1.181 230 A CA 2.165 54.298 52.037 0.161 0.000 0.620 230 A CB -0.960 18.137 19.000 0.162 0.000 0.819 230 A HN 0.384 nan 8.150 nan 0.000 0.442 231 T N 0.310 114.980 114.554 0.194 0.000 2.652 231 T HA -0.171 4.147 4.350 -0.053 0.000 0.267 231 T C 1.855 176.686 174.700 0.220 0.000 1.039 231 T CA 1.630 63.849 62.100 0.198 0.000 1.153 231 T CB -0.456 68.566 68.868 0.256 0.000 0.863 231 T HN 0.297 nan 8.240 nan 0.000 0.428 232 L N 1.120 122.476 121.223 0.222 0.000 1.994 232 L HA 0.008 4.316 4.340 -0.053 0.000 0.208 232 L C 2.575 179.451 176.870 0.010 0.000 1.071 232 L CA 1.498 56.320 54.840 -0.029 0.000 0.745 232 L CB -1.013 40.710 42.059 -0.560 0.000 0.892 232 L HN 0.115 nan 8.230 nan 0.000 0.431 233 V N -0.359 119.592 119.914 0.061 0.000 2.407 233 V HA -0.247 3.841 4.120 -0.053 0.000 0.248 233 V C 2.341 178.437 176.094 0.004 0.000 1.055 233 V CA 2.225 64.562 62.300 0.061 0.000 1.049 233 V CB -0.600 31.129 31.823 -0.158 0.000 0.662 233 V HN 0.847 nan 8.190 nan 0.000 0.455 234 T N -2.565 111.994 114.554 0.008 0.000 3.169 234 T HA 0.279 4.598 4.350 -0.053 0.000 0.250 234 T C 1.354 176.065 174.700 0.018 0.000 1.111 234 T CA 0.636 62.736 62.100 0.001 0.000 1.010 234 T CB -0.012 68.854 68.868 -0.002 0.000 0.984 234 T HN 1.327 nan 8.240 nan 0.000 0.537 235 G N 0.754 109.577 108.800 0.038 0.000 2.221 235 G HA2 0.120 4.048 3.960 -0.053 0.000 0.265 235 G HA3 0.120 4.048 3.960 -0.053 0.000 0.265 235 G C 0.959 175.885 174.900 0.044 0.000 1.041 235 G CA 0.187 45.313 45.100 0.043 0.000 0.807 235 G HN 1.826 nan 8.290 nan 0.000 0.502 236 G N -1.612 107.224 108.800 0.060 0.000 2.132 236 G HA2 -0.256 3.672 3.960 -0.053 0.000 0.234 236 G HA3 -0.256 3.672 3.960 -0.053 0.000 0.234 236 G C 0.750 175.653 174.900 0.005 0.000 0.989 236 G CA 1.061 46.181 45.100 0.034 0.000 0.676 236 G HN 0.963 nan 8.290 nan 0.000 0.522 237 Q N -0.929 118.873 119.800 0.004 0.000 2.403 237 Q HA 0.335 4.643 4.340 -0.053 0.000 0.203 237 Q C 0.496 176.478 176.000 -0.030 0.000 0.932 237 Q CA 0.707 56.498 55.803 -0.019 0.000 0.945 237 Q CB 0.940 29.662 28.738 -0.026 0.000 1.045 237 Q HN 0.460 nan 8.270 nan 0.000 0.511 238 V N 1.101 121.010 119.914 -0.008 0.000 2.588 238 V HA 0.250 4.339 4.120 -0.053 0.000 0.304 238 V C -0.413 175.690 176.094 0.014 0.000 1.042 238 V CA -1.038 61.260 62.300 -0.003 0.000 0.877 238 V CB 2.049 33.884 31.823 0.020 0.000 0.996 238 V HN -0.007 nan 8.190 nan 0.000 0.425 239 K N 2.946 123.350 120.400 0.007 0.000 2.144 239 K HA 0.736 5.024 4.320 -0.053 0.000 0.270 239 K C -0.163 176.456 176.600 0.031 0.000 1.005 239 K CA -0.372 55.912 56.287 -0.005 0.000 0.932 239 K CB 1.378 33.869 32.500 -0.016 0.000 1.021 239 K HN 0.862 nan 8.250 nan 0.000 0.462 240 A N 6.057 128.880 122.820 0.005 0.000 2.511 240 A HA 0.342 4.630 4.320 -0.053 0.000 0.340 240 A C -2.373 175.216 177.584 0.008 0.000 1.396 240 A CA -1.648 50.428 52.037 0.064 0.000 0.887 240 A CB 0.173 19.247 19.000 0.122 0.000 1.145 240 A HN 0.589 nan 8.150 nan 0.000 0.497 241 P HA 0.128 nan 4.420 nan 0.000 0.268 241 P C -0.365 176.947 177.300 0.020 0.000 1.204 241 P CA 0.036 63.123 63.100 -0.021 0.000 0.768 241 P CB 0.771 32.460 31.700 -0.018 0.000 0.842 242 R N 2.740 123.243 120.500 0.006 0.000 2.594 242 R HA 0.320 4.628 4.340 -0.053 0.000 0.272 242 R C 0.731 177.118 176.300 0.145 0.000 1.074 242 R CA -0.040 56.077 56.100 0.028 0.000 1.105 242 R CB 0.293 30.631 30.300 0.063 0.000 1.008 242 R HN 0.748 nan 8.270 nan 0.000 0.472 243 H N 0.039 119.074 119.070 -0.058 0.000 2.981 243 H HA 0.436 4.965 4.556 -0.045 0.000 0.327 243 H C -0.878 174.513 175.328 0.105 0.000 1.342 243 H CA -0.963 55.132 56.048 0.078 0.000 1.123 243 H CB 1.730 31.300 29.762 -0.321 0.000 1.851 243 H HN 0.871 nan 8.280 nan 0.000 0.531 244 H N -1.329 117.765 119.070 0.039 0.000 2.887 244 H HA 0.411 4.935 4.556 -0.053 0.000 0.290 244 H C -1.856 173.497 175.328 0.042 0.000 1.429 244 H CA -0.710 55.338 56.048 0.001 0.000 1.137 244 H CB 0.875 30.545 29.762 -0.153 0.000 1.824 244 H HN 0.426 nan 8.280 nan 0.000 0.520 245 V N 1.252 121.118 119.914 -0.080 0.000 2.347 245 V HA 0.599 4.688 4.120 -0.053 0.000 0.280 245 V C 0.934 176.927 176.094 -0.168 0.000 1.021 245 V CA -0.142 62.081 62.300 -0.129 0.000 0.847 245 V CB 0.383 32.221 31.823 0.026 0.000 0.990 245 V HN 0.953 nan 8.190 nan 0.000 0.444 246 A N 4.423 127.096 122.820 -0.245 0.000 2.351 246 A HA 0.836 5.124 4.320 -0.053 0.000 0.257 246 A C 0.614 178.303 177.584 0.175 0.000 1.087 246 A CA 0.261 52.261 52.037 -0.062 0.000 0.798 246 A CB 0.659 19.606 19.000 -0.088 0.000 1.033 246 A HN 1.192 nan 8.150 nan 0.000 0.488 258 R N -0.552 119.994 120.500 0.076 0.000 2.825 258 R HA 0.877 5.185 4.340 -0.053 0.000 0.274 258 R C -0.593 175.791 176.300 0.140 0.000 1.026 258 R CA -0.477 55.641 56.100 0.030 0.000 0.867 258 R CB -0.119 30.097 30.300 -0.139 0.000 1.268 258 R HN 2.240 nan 8.270 nan 0.000 0.491 259 T N -1.167 113.457 114.554 0.116 0.000 2.907 259 T HA 0.850 5.168 4.350 -0.053 0.000 0.292 259 T C -0.060 174.601 174.700 -0.065 0.000 1.043 259 T CA -0.054 62.102 62.100 0.094 0.000 1.003 259 T CB 1.764 70.714 68.868 0.138 0.000 1.084 259 T HN 2.028 nan 8.240 nan 0.000 0.483 260 S N 0.467 116.059 115.700 -0.180 0.000 2.540 260 S HA 0.696 5.134 4.470 -0.053 0.000 0.275 260 S C -0.843 173.663 174.600 -0.158 0.000 1.123 260 S CA -0.821 57.321 58.200 -0.097 0.000 0.907 260 S CB 1.792 64.997 63.200 0.008 0.000 1.081 260 S HN 0.962 nan 8.310 nan 0.000 0.476 261 S N 1.991 117.721 115.700 0.049 0.000 2.566 261 S HA 0.627 5.065 4.470 -0.053 0.000 0.324 261 S C -1.055 173.639 174.600 0.157 0.000 1.081 261 S CA -0.489 57.867 58.200 0.260 0.000 1.105 261 S CB 0.337 63.858 63.200 0.535 0.000 0.981 261 S HN 0.757 nan 8.310 nan 0.000 0.464 262 V N 6.194 126.172 119.914 0.108 0.000 2.384 262 V HA 0.537 4.625 4.120 -0.053 0.000 0.287 262 V C -0.770 175.239 176.094 -0.142 0.000 1.020 262 V CA -0.721 61.521 62.300 -0.097 0.000 0.850 262 V CB 1.109 32.785 31.823 -0.246 0.000 0.987 262 V HN 0.854 nan 8.190 nan 0.000 0.436 263 F N 6.134 125.907 119.950 -0.295 0.000 2.382 263 F HA 0.666 5.163 4.527 -0.050 0.000 0.361 263 F C -0.719 174.946 175.800 -0.226 0.000 1.109 263 F CA -1.108 56.773 58.000 -0.199 0.000 1.031 263 F CB 0.835 39.755 39.000 -0.133 0.000 1.234 263 F HN 0.361 nan 8.300 nan 0.000 0.445 264 F N 6.912 126.735 119.950 -0.213 0.000 2.404 264 F HA 0.344 4.843 4.527 -0.047 0.000 0.358 264 F C -0.259 175.418 175.800 -0.204 0.000 1.120 264 F CA -0.797 57.137 58.000 -0.109 0.000 1.144 264 F CB 1.031 39.958 39.000 -0.123 0.000 1.133 264 F HN 0.271 nan 8.300 nan 0.000 0.495 265 L N 6.210 127.567 121.223 0.223 0.000 2.282 265 L HA 0.431 4.739 4.340 -0.053 0.000 0.287 265 L C -0.344 176.540 176.870 0.025 0.000 1.075 265 L CA -0.114 54.829 54.840 0.172 0.000 0.839 265 L CB -0.203 42.008 42.059 0.253 0.000 1.219 265 L HN 0.509 nan 8.230 nan 0.000 0.434 266 R N 6.377 126.811 120.500 -0.110 0.000 2.532 266 R HA 0.566 4.875 4.340 -0.053 0.000 0.295 266 R C -2.416 173.699 176.300 -0.309 0.000 0.968 266 R CA -1.870 54.104 56.100 -0.210 0.000 0.916 266 R CB 1.078 31.197 30.300 -0.302 0.000 1.124 266 R HN 0.448 nan 8.270 nan 0.000 0.463 267 P HA -0.032 nan 4.420 nan 0.000 0.273 267 P C -0.847 176.321 177.300 -0.221 0.000 1.250 267 P CA -0.378 62.428 63.100 -0.490 0.000 0.793 267 P CB 0.584 31.934 31.700 -0.584 0.000 1.011 268 N N -0.373 118.299 118.700 -0.047 0.000 2.444 268 N HA 0.102 4.810 4.740 -0.053 0.000 0.255 268 N C 1.531 177.177 175.510 0.227 0.000 1.255 268 N CA -0.110 53.016 53.050 0.127 0.000 0.933 268 N CB 0.375 38.946 38.487 0.141 0.000 1.143 268 N HN 0.415 nan 8.380 nan 0.000 0.453 269 A N 0.841 123.816 122.820 0.258 0.000 1.978 269 A HA -0.198 4.090 4.320 -0.053 0.000 0.220 269 A C 1.251 179.017 177.584 0.303 0.000 1.170 269 A CA 1.811 54.025 52.037 0.294 0.000 0.636 269 A CB -0.346 18.753 19.000 0.165 0.000 0.810 269 A HN 0.790 nan 8.150 nan 0.000 0.448 270 D N -1.441 119.105 120.400 0.244 0.000 2.328 270 D HA -0.001 4.607 4.640 -0.053 0.000 0.226 270 D C 0.412 176.869 176.300 0.261 0.000 1.066 270 D CA -0.608 53.515 54.000 0.204 0.000 0.861 270 D CB -0.744 40.141 40.800 0.142 0.000 0.912 270 D HN 0.272 nan 8.370 nan 0.000 0.521 271 F N 2.495 122.594 119.950 0.249 0.000 2.602 271 F HA 0.219 4.713 4.527 -0.055 0.000 0.385 271 F C -0.196 175.807 175.800 0.338 0.000 1.063 271 F CA -0.092 58.096 58.000 0.313 0.000 1.233 271 F CB 0.406 39.625 39.000 0.365 0.000 1.067 271 F HN -0.263 nan 8.300 nan 0.000 0.564 272 T N 8.189 122.472 114.554 -0.452 0.000 2.888 272 T HA 0.677 4.996 4.350 -0.053 0.000 0.284 272 T C -0.945 173.373 174.700 -0.638 0.000 1.017 272 T CA -0.210 61.592 62.100 -0.498 0.000 1.022 272 T CB 1.168 69.900 68.868 -0.227 0.000 1.013 272 T HN 0.501 nan 8.240 nan 0.000 0.465 273 F N -1.062 118.564 119.950 -0.540 0.000 2.685 273 F HA 0.775 5.270 4.527 -0.054 0.000 0.315 273 F C -0.235 175.428 175.800 -0.227 0.000 1.126 273 F CA -1.405 56.359 58.000 -0.392 0.000 0.950 273 F CB 1.117 39.859 39.000 -0.431 0.000 1.360 273 F HN 0.441 nan 8.300 nan 0.000 0.469 274 S N 0.927 116.657 115.700 0.049 0.000 2.499 274 S HA 0.361 4.800 4.470 -0.053 0.000 0.275 274 S C 0.649 175.292 174.600 0.071 0.000 1.257 274 S CA -0.473 57.720 58.200 -0.011 0.000 1.050 274 S CB 0.980 64.189 63.200 0.015 0.000 0.937 274 S HN 0.631 nan 8.310 nan 0.000 0.490 275 V N 7.583 127.472 119.914 -0.043 0.000 2.295 275 V HA -0.045 4.044 4.120 -0.053 0.000 0.246 275 V C -0.775 175.346 176.094 0.045 0.000 1.049 275 V CA 1.579 63.886 62.300 0.011 0.000 1.024 275 V CB -1.576 30.214 31.823 -0.055 0.000 0.648 275 V HN 0.682 nan 8.190 nan 0.000 0.447 276 P HA -0.152 nan 4.420 nan 0.000 0.216 276 P C 1.909 179.234 177.300 0.042 0.000 1.150 276 P CA 1.161 64.276 63.100 0.026 0.000 0.837 276 P CB -0.061 31.645 31.700 0.010 0.000 0.786 277 L N -0.342 120.911 121.223 0.049 0.000 2.056 277 L HA -0.067 4.241 4.340 -0.053 0.000 0.207 277 L C 2.197 179.116 176.870 0.081 0.000 1.078 277 L CA 1.925 56.799 54.840 0.057 0.000 0.749 277 L CB -1.547 40.545 42.059 0.055 0.000 0.901 277 L HN -0.127 nan 8.230 nan 0.000 0.433 278 A N -0.286 122.587 122.820 0.089 0.000 1.902 278 A HA -0.236 4.052 4.320 -0.053 0.000 0.217 278 A C 2.398 180.098 177.584 0.193 0.000 1.181 278 A CA 1.886 53.974 52.037 0.086 0.000 0.623 278 A CB -0.547 18.414 19.000 -0.065 0.000 0.818 278 A HN 0.512 nan 8.150 nan 0.000 0.443 279 R N -0.416 120.153 120.500 0.116 0.000 2.120 279 R HA -0.094 4.214 4.340 -0.053 0.000 0.234 279 R C 2.023 178.361 176.300 0.063 0.000 1.123 279 R CA 1.378 57.534 56.100 0.093 0.000 0.975 279 R CB -0.263 30.075 30.300 0.063 0.000 0.866 279 R HN 0.662 nan 8.270 nan 0.000 0.446 280 E N -0.061 120.173 120.200 0.058 0.000 2.204 280 E HA -0.159 4.159 4.350 -0.053 0.000 0.194 280 E C 1.214 177.823 176.600 0.016 0.000 0.989 280 E CA 1.241 57.660 56.400 0.032 0.000 0.824 280 E CB 0.091 29.809 29.700 0.030 0.000 0.756 280 E HN 0.524 nan 8.360 nan 0.000 0.477 281 C N -1.770 117.552 119.300 0.036 0.000 2.668 281 C HA 0.680 5.108 4.460 -0.053 0.000 0.301 281 C C 1.429 176.310 174.990 -0.181 0.000 1.351 281 C CA -0.249 58.751 59.018 -0.030 0.000 1.757 281 C CB -0.364 27.392 27.740 0.026 0.000 2.179 281 C HN 0.443 nan 8.230 nan 0.000 0.586 282 G N 0.214 108.923 108.800 -0.152 0.000 2.218 282 G HA2 -0.175 3.754 3.960 -0.053 0.000 0.216 282 G HA3 -0.175 3.754 3.960 -0.053 0.000 0.216 282 G C -0.293 174.444 174.900 -0.272 0.000 0.994 282 G CA -0.380 44.571 45.100 -0.249 0.000 0.637 282 G HN 0.436 nan 8.290 nan 0.000 0.505 283 F N 2.134 122.069 119.950 -0.025 0.000 2.506 283 F HA 0.431 4.924 4.527 -0.058 0.000 0.371 283 F C 0.862 176.687 175.800 0.041 0.000 1.078 283 F CA -0.455 57.545 58.000 -0.000 0.000 1.195 283 F CB 0.992 39.892 39.000 -0.168 0.000 1.099 283 F HN -0.030 nan 8.300 nan 0.000 0.548 284 D N 4.105 124.654 120.400 0.248 0.000 2.801 284 D HA 0.084 4.692 4.640 -0.053 0.000 0.232 284 D C -0.322 176.116 176.300 0.230 0.000 1.128 284 D CA -0.093 54.018 54.000 0.186 0.000 1.003 284 D CB -0.252 40.636 40.800 0.147 0.000 1.110 284 D HN 0.220 nan 8.370 nan 0.000 0.477 285 V N -0.128 119.918 119.914 0.220 0.000 2.686 285 V HA 0.398 4.486 4.120 -0.053 0.000 0.295 285 V C 0.561 176.747 176.094 0.153 0.000 1.055 285 V CA -0.597 61.833 62.300 0.218 0.000 1.050 285 V CB 1.379 33.289 31.823 0.146 0.000 0.984 285 V HN 0.310 nan 8.190 nan 0.000 0.482 286 S N 4.908 120.703 115.700 0.158 0.000 2.257 286 S HA 0.647 5.085 4.470 -0.053 0.000 0.191 286 S C -0.595 174.057 174.600 0.086 0.000 1.386 286 S CA -0.591 57.669 58.200 0.101 0.000 1.233 286 S CB -0.663 62.590 63.200 0.088 0.000 1.138 286 S HN 0.681 nan 8.310 nan 0.000 0.483 287 L N 1.538 122.804 121.223 0.072 0.000 2.356 287 L HA 0.558 4.866 4.340 -0.053 0.000 0.277 287 L C -0.412 176.462 176.870 0.006 0.000 0.996 287 L CA -0.729 54.134 54.840 0.038 0.000 0.822 287 L CB 1.692 43.770 42.059 0.031 0.000 1.256 287 L HN 0.276 nan 8.230 nan 0.000 0.413 288 D N 1.875 122.272 120.400 -0.006 0.000 2.304 288 D HA 0.619 5.227 4.640 -0.053 0.000 0.247 288 D C 0.362 176.641 176.300 -0.035 0.000 1.089 288 D CA 1.097 55.088 54.000 -0.014 0.000 0.910 288 D CB 1.318 42.111 40.800 -0.012 0.000 1.199 288 D HN 0.790 nan 8.370 nan 0.000 0.426 289 G N 2.506 111.285 108.800 -0.035 0.000 2.661 289 G HA2 -0.156 3.772 3.960 -0.053 0.000 0.685 289 G HA3 -0.156 3.772 3.960 -0.053 0.000 0.685 289 G C 0.316 175.178 174.900 -0.063 0.000 1.298 289 G CA -0.429 44.640 45.100 -0.051 0.000 0.855 289 G HN 0.452 nan 8.290 nan 0.000 0.560 290 E N -0.855 119.301 120.200 -0.072 0.000 2.400 290 E HA 0.171 4.490 4.350 -0.053 0.000 0.195 290 E C 1.277 177.801 176.600 -0.127 0.000 1.012 290 E CA 1.328 57.682 56.400 -0.077 0.000 0.875 290 E CB 0.725 30.390 29.700 -0.058 0.000 0.859 290 E HN 0.608 nan 8.360 nan 0.000 0.498 291 T N -0.335 114.115 114.554 -0.174 0.000 2.906 291 T HA 0.709 5.028 4.350 -0.053 0.000 0.295 291 T C -1.636 172.836 174.700 -0.380 0.000 1.061 291 T CA -0.347 61.585 62.100 -0.280 0.000 1.000 291 T CB 1.691 70.430 68.868 -0.215 0.000 1.103 291 T HN 0.037 nan 8.240 nan 0.000 0.486 292 A N 1.660 124.076 122.820 -0.673 0.000 2.602 292 A HA 0.855 5.143 4.320 -0.053 0.000 0.290 292 A C -0.089 177.029 177.584 -0.777 0.000 1.114 292 A CA -0.524 51.117 52.037 -0.659 0.000 0.683 292 A CB 1.235 19.845 19.000 -0.650 0.000 1.281 292 A HN 1.072 nan 8.150 nan 0.000 0.416 293 T N -2.354 112.004 114.554 -0.327 0.000 2.948 293 T HA 0.529 4.848 4.350 -0.053 0.000 0.285 293 T C 0.783 175.668 174.700 0.308 0.000 1.019 293 T CA -0.024 62.044 62.100 -0.053 0.000 1.013 293 T CB 0.682 69.575 68.868 0.041 0.000 1.117 293 T HN 1.052 nan 8.240 nan 0.000 0.533 294 F N 0.676 120.851 119.950 0.376 0.000 2.171 294 F HA -0.051 4.445 4.527 -0.051 0.000 0.300 294 F C 2.728 178.696 175.800 0.279 0.000 1.090 294 F CA 1.929 60.237 58.000 0.514 0.000 1.293 294 F CB -0.322 38.970 39.000 0.486 0.000 1.013 294 F HN 0.799 nan 8.300 nan 0.000 0.486 295 Q N 0.063 119.969 119.800 0.177 0.000 2.084 295 Q HA -0.220 4.089 4.340 -0.053 0.000 0.202 295 Q C 1.797 177.767 176.000 -0.050 0.000 0.978 295 Q CA 1.982 57.772 55.803 -0.022 0.000 0.844 295 Q CB -0.250 28.510 28.738 0.036 0.000 0.898 295 Q HN 0.376 nan 8.270 nan 0.000 0.426 296 D N -0.452 119.966 120.400 0.030 0.000 2.117 296 D HA -0.173 4.435 4.640 -0.053 0.000 0.197 296 D C 1.331 177.685 176.300 0.090 0.000 0.987 296 D CA 1.009 55.027 54.000 0.030 0.000 0.829 296 D CB -0.394 40.410 40.800 0.007 0.000 0.961 296 D HN 0.443 nan 8.370 nan 0.000 0.460 297 W N 1.264 122.529 121.300 -0.059 0.000 2.408 297 W HA -0.033 4.606 4.660 -0.035 0.000 0.311 297 W C 1.778 178.192 176.519 -0.176 0.000 1.190 297 W CA 0.692 58.010 57.345 -0.046 0.000 1.321 297 W CB -0.274 29.240 29.460 0.091 0.000 1.143 297 W HN -0.188 nan 8.180 nan 0.000 0.501 298 I N 0.530 120.732 120.570 -0.614 0.000 3.030 298 I HA 0.245 4.383 4.170 -0.053 0.000 0.270 298 I C 1.433 177.255 176.117 -0.492 0.000 1.211 298 I CA 1.496 62.295 61.300 -0.835 0.000 1.479 298 I CB -1.581 35.708 38.000 -1.184 0.000 1.105 298 I HN 0.158 nan 8.210 nan 0.000 0.447 299 G N 0.469 109.058 108.800 -0.352 0.000 2.466 299 G HA2 -0.093 3.835 3.960 -0.053 0.000 0.316 299 G HA3 -0.093 3.835 3.960 -0.053 0.000 0.316 299 G C 0.581 175.352 174.900 -0.215 0.000 1.270 299 G CA -0.395 44.567 45.100 -0.229 0.000 0.982 299 G HN 0.271 nan 8.290 nan 0.000 0.506 300 G N -0.513 108.196 108.800 -0.151 0.000 2.920 300 G HA2 0.363 4.292 3.960 -0.053 0.000 0.208 300 G HA3 0.363 4.292 3.960 -0.053 0.000 0.208 300 G C 0.469 175.293 174.900 -0.127 0.000 1.159 300 G CA 1.097 46.124 45.100 -0.122 0.000 0.784 300 G HN 0.771 nan 8.290 nan 0.000 0.535 301 N N -1.147 117.463 118.700 -0.151 0.000 2.296 301 N HA 0.416 5.124 4.740 -0.053 0.000 0.294 301 N C -1.269 174.165 175.510 -0.126 0.000 1.033 301 N CA -0.742 52.247 53.050 -0.101 0.000 0.839 301 N CB 1.319 39.767 38.487 -0.065 0.000 1.395 301 N HN 0.007 nan 8.380 nan 0.000 0.479 302 Y N 1.146 121.440 120.300 -0.010 0.000 2.712 302 Y HA 0.133 4.649 4.550 -0.057 0.000 0.333 302 Y C 0.202 176.056 175.900 -0.078 0.000 1.225 302 Y CA 0.362 58.473 58.100 0.017 0.000 1.499 302 Y CB 0.522 38.986 38.460 0.007 0.000 1.288 302 Y HN 0.139 nan 8.280 nan 0.000 0.575 303 V N 5.004 124.949 119.914 0.052 0.000 2.407 303 V HA 0.194 4.282 4.120 -0.053 0.000 0.291 303 V C 0.109 176.156 176.094 -0.079 0.000 1.018 303 V CA -1.000 61.251 62.300 -0.083 0.000 0.842 303 V CB 1.570 33.281 31.823 -0.187 0.000 0.996 303 V HN 0.816 nan 8.190 nan 0.000 0.426 304 N N 3.798 122.376 118.700 -0.203 0.000 2.415 304 N HA 0.181 4.889 4.740 -0.053 0.000 0.176 304 N C 0.289 175.656 175.510 -0.238 0.000 1.042 304 N CA 0.757 53.584 53.050 -0.373 0.000 0.902 304 N CB 0.828 38.806 38.487 -0.849 0.000 0.986 304 N HN 0.800 nan 8.380 nan 0.000 0.447 305 I N -2.876 117.569 120.570 -0.207 0.000 3.074 305 I HA 0.584 4.723 4.170 -0.053 0.000 0.310 305 I C -0.917 175.038 176.117 -0.271 0.000 1.153 305 I CA -1.227 59.967 61.300 -0.176 0.000 0.993 305 I CB 2.631 40.477 38.000 -0.256 0.000 1.237 305 I HN -0.328 nan 8.210 nan 0.000 0.443 306 R N 2.480 122.746 120.500 -0.391 0.000 2.515 306 R HA 0.497 4.806 4.340 -0.053 0.000 0.291 306 R C -1.106 175.037 176.300 -0.260 0.000 1.046 306 R CA -0.618 55.230 56.100 -0.420 0.000 0.914 306 R CB 1.851 31.748 30.300 -0.672 0.000 1.191 306 R HN 0.754 nan 8.270 nan 0.000 0.435 307 R N 2.091 122.547 120.500 -0.074 0.000 2.643 307 R HA 0.429 4.738 4.340 -0.053 0.000 0.270 307 R C -0.400 175.975 176.300 0.126 0.000 1.061 307 R CA 0.447 56.572 56.100 0.043 0.000 1.107 307 R CB 1.112 31.422 30.300 0.015 0.000 0.999 307 R HN 0.645 nan 8.270 nan 0.000 0.460 308 A N 0.000 122.915 122.820 0.159 0.000 2.254 308 A HA 0.000 4.288 4.320 -0.053 0.000 0.244 308 A CA 0.000 52.139 52.037 0.170 0.000 0.836 308 A CB 0.000 19.148 19.000 0.248 0.000 0.831 308 A HN 0.000 nan 8.150 nan 0.000 0.486