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 1w2o_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDTTVPTFSL AELQQGLHQD EFRRCLRDKG LFYLTDCGLT DTELKSAKDL DATA SEQUENCE VIDFFEHGSE AEKRAVTSPV PTMRRGFTGL ESXXXXXXXX XXXXXXYSMC DATA SEQUENCE YSMGTADNLF PSGDFERIWT QYFDRQYTAS RAVAREVLRA TGTEPDGGVE DATA SEQUENCE AFLDCEPLLR FRYFPQVXXX XXXXXXPLRM APHYDLSMVT LIQQTPCANG DATA SEQUENCE FVSLQAEVGG AFTDLPYRPD AVLVFCGAIA TLVTGGQVKA PRHHVAAPRR DATA SEQUENCE DQIAGSSRTS SVFFLRPNAD FTFSVPLARE CGFDVSLDGE TATFQDWIG 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 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 D N 0.872 121.290 120.400 0.031 0.000 2.414 2 D HA 0.452 5.091 4.640 -0.000 0.000 0.232 2 D C 0.307 176.637 176.300 0.050 0.000 1.070 2 D CA 0.640 54.663 54.000 0.038 0.000 0.839 2 D CB 1.500 42.324 40.800 0.039 0.000 1.079 2 D HN 0.495 nan 8.370 nan 0.000 0.521 3 T N -0.522 114.064 114.554 0.053 0.000 2.975 3 T HA 0.117 4.467 4.350 -0.000 0.000 0.257 3 T C 0.902 175.647 174.700 0.075 0.000 1.003 3 T CA 0.315 62.456 62.100 0.067 0.000 0.932 3 T CB -0.439 68.469 68.868 0.066 0.000 1.087 3 T HN 0.399 nan 8.240 nan 0.000 0.512 4 T N 1.373 115.965 114.554 0.063 0.000 2.906 4 T HA 0.412 4.762 4.350 -0.000 0.000 0.320 4 T C -0.045 174.707 174.700 0.087 0.000 1.088 4 T CA -0.410 61.727 62.100 0.061 0.000 1.120 4 T CB 0.689 69.580 68.868 0.039 0.000 1.000 4 T HN 0.126 nan 8.240 nan 0.000 0.550 5 V N 5.262 125.237 119.914 0.102 0.000 2.376 5 V HA 0.422 4.542 4.120 -0.000 0.000 0.287 5 V C -1.722 174.458 176.094 0.144 0.000 1.015 5 V CA -1.521 60.871 62.300 0.154 0.000 0.834 5 V CB 1.063 33.014 31.823 0.212 0.000 1.001 5 V HN 0.949 nan 8.190 nan 0.000 0.428 6 P HA 0.367 nan 4.420 nan 0.000 0.276 6 P C -0.421 176.814 177.300 -0.109 0.000 1.261 6 P CA -0.161 62.892 63.100 -0.079 0.000 0.800 6 P CB 1.260 32.873 31.700 -0.145 0.000 1.066 7 T N 0.276 114.579 114.554 -0.417 0.000 2.887 7 T HA 0.688 5.038 4.350 -0.000 0.000 0.288 7 T C -1.404 172.861 174.700 -0.724 0.000 1.021 7 T CA -0.195 61.719 62.100 -0.310 0.000 1.000 7 T CB 0.202 68.950 68.868 -0.200 0.000 1.034 7 T HN 0.190 nan 8.240 nan 0.000 0.467 8 F N 0.954 120.891 119.950 -0.021 0.000 2.608 8 F HA 0.493 5.019 4.527 -0.000 0.000 0.309 8 F C 0.236 175.961 175.800 -0.125 0.000 1.103 8 F CA -0.960 56.942 58.000 -0.163 0.000 0.954 8 F CB 1.987 40.815 39.000 -0.287 0.000 1.267 8 F HN 0.416 nan 8.300 nan 0.000 0.444 9 S N 2.261 117.992 115.700 0.052 0.000 2.523 9 S HA 0.262 4.732 4.470 -0.000 0.000 0.275 9 S C 0.770 175.344 174.600 -0.042 0.000 1.281 9 S CA -0.550 57.655 58.200 0.008 0.000 1.050 9 S CB 0.699 63.898 63.200 -0.002 0.000 0.937 9 S HN 0.703 nan 8.310 nan 0.000 0.492 10 L N 6.384 127.576 121.223 -0.052 0.000 2.156 10 L HA 0.214 4.554 4.340 -0.000 0.000 0.208 10 L C 2.352 179.160 176.870 -0.102 0.000 1.095 10 L CA 2.285 57.059 54.840 -0.110 0.000 0.770 10 L CB -1.319 40.698 42.059 -0.070 0.000 0.914 10 L HN 0.862 nan 8.230 nan 0.000 0.439 11 A N -0.494 122.289 122.820 -0.061 0.000 1.858 11 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 11 A C 2.159 179.716 177.584 -0.046 0.000 1.190 11 A CA 1.851 53.859 52.037 -0.049 0.000 0.617 11 A CB -0.714 18.267 19.000 -0.032 0.000 0.827 11 A HN 0.577 nan 8.150 nan 0.000 0.443 12 E N -0.305 119.880 120.200 -0.025 0.000 2.160 12 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 12 E C 1.949 178.538 176.600 -0.018 0.000 0.991 12 E CA 1.164 57.572 56.400 0.012 0.000 0.810 12 E CB -0.302 29.450 29.700 0.088 0.000 0.742 12 E HN 0.635 nan 8.360 nan 0.000 0.466 13 L N 0.424 121.578 121.223 -0.115 0.000 2.072 13 L HA -0.195 4.144 4.340 -0.000 0.000 0.205 13 L C 2.461 179.234 176.870 -0.162 0.000 1.079 13 L CA 1.082 55.788 54.840 -0.223 0.000 0.752 13 L CB -0.257 41.498 42.059 -0.506 0.000 0.906 13 L HN 0.109 nan 8.230 nan 0.000 0.436 14 Q N -0.190 119.532 119.800 -0.131 0.000 2.226 14 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 14 Q C 1.394 177.359 176.000 -0.059 0.000 0.975 14 Q CA 1.111 56.861 55.803 -0.088 0.000 0.866 14 Q CB 0.021 28.714 28.738 -0.074 0.000 0.915 14 Q HN 0.541 nan 8.270 nan 0.000 0.440 15 Q N -0.933 118.837 119.800 -0.050 0.000 2.239 15 Q HA 0.132 4.472 4.340 -0.000 0.000 0.219 15 Q C 0.664 176.643 176.000 -0.034 0.000 0.901 15 Q CA 0.317 56.099 55.803 -0.035 0.000 0.949 15 Q CB 0.478 29.201 28.738 -0.025 0.000 1.038 15 Q HN 0.500 nan 8.270 nan 0.000 0.458 16 G N 0.394 109.169 108.800 -0.042 0.000 2.189 16 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.267 16 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.267 16 G C 0.006 174.886 174.900 -0.033 0.000 0.975 16 G CA -0.118 44.961 45.100 -0.036 0.000 0.644 16 G HN 0.287 nan 8.290 nan 0.000 0.537 17 L N 0.605 121.812 121.223 -0.027 0.000 2.439 17 L HA 0.495 4.835 4.340 -0.000 0.000 0.269 17 L C 1.585 178.485 176.870 0.049 0.000 1.179 17 L CA 0.637 55.450 54.840 -0.045 0.000 0.828 17 L CB 0.064 42.117 42.059 -0.009 0.000 1.106 17 L HN 0.475 nan 8.230 nan 0.000 0.467 18 H N 1.234 120.307 119.070 0.005 0.000 3.080 18 H HA -0.232 4.324 4.556 -0.000 0.000 0.254 18 H C 1.531 176.880 175.328 0.035 0.000 1.179 18 H CA 1.037 57.113 56.048 0.046 0.000 1.144 18 H CB -0.938 28.888 29.762 0.107 0.000 1.261 18 H HN 0.743 nan 8.280 nan 0.000 0.333 19 Q N 0.444 120.297 119.800 0.089 0.000 2.082 19 Q HA -0.188 4.152 4.340 -0.000 0.000 0.211 19 Q C 1.782 177.839 176.000 0.095 0.000 1.002 19 Q CA 2.433 58.282 55.803 0.076 0.000 0.868 19 Q CB 0.060 28.820 28.738 0.037 0.000 0.931 19 Q HN 0.530 nan 8.270 nan 0.000 0.414 20 D N -0.324 120.125 120.400 0.081 0.000 2.078 20 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 20 D C 1.717 178.074 176.300 0.095 0.000 0.990 20 D CA 1.103 55.145 54.000 0.069 0.000 0.827 20 D CB -0.260 40.574 40.800 0.057 0.000 0.975 20 D HN 0.361 nan 8.370 nan 0.000 0.451 21 E N -0.043 120.251 120.200 0.156 0.000 2.086 21 E HA -0.228 4.122 4.350 -0.000 0.000 0.200 21 E C 2.074 178.800 176.600 0.210 0.000 1.012 21 E CA 0.927 57.456 56.400 0.215 0.000 0.812 21 E CB -0.194 29.708 29.700 0.337 0.000 0.743 21 E HN 0.156 nan 8.360 nan 0.000 0.453 22 F N 1.424 121.339 119.950 -0.058 0.000 2.186 22 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 22 F C 2.428 178.125 175.800 -0.173 0.000 1.090 22 F CA 1.549 59.346 58.000 -0.338 0.000 1.307 22 F CB -0.239 38.380 39.000 -0.635 0.000 1.019 22 F HN -0.116 nan 8.300 nan 0.000 0.489 23 R N 0.204 120.619 120.500 -0.141 0.000 2.073 23 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 23 R C 2.472 178.684 176.300 -0.147 0.000 1.134 23 R CA 1.594 57.585 56.100 -0.181 0.000 0.952 23 R CB -0.155 30.114 30.300 -0.052 0.000 0.850 23 R HN 0.220 nan 8.270 nan 0.000 0.433 24 R N -0.246 120.222 120.500 -0.054 0.000 2.073 24 R HA -0.109 4.231 4.340 -0.000 0.000 0.229 24 R C 2.587 178.885 176.300 -0.003 0.000 1.120 24 R CA 1.209 57.302 56.100 -0.011 0.000 0.967 24 R CB -0.895 29.424 30.300 0.032 0.000 0.862 24 R HN 0.372 nan 8.270 nan 0.000 0.436 25 C N 1.448 120.758 119.300 0.017 0.000 2.401 25 C HA -0.105 4.355 4.460 -0.000 0.000 0.276 25 C C 2.614 177.613 174.990 0.016 0.000 1.233 25 C CA 0.805 59.867 59.018 0.073 0.000 1.753 25 C CB -1.079 26.783 27.740 0.202 0.000 2.029 25 C HN 0.398 nan 8.230 nan 0.000 0.478 26 L N 0.485 121.619 121.223 -0.148 0.000 1.976 26 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 26 L C 3.085 179.937 176.870 -0.030 0.000 1.071 26 L CA 2.233 56.998 54.840 -0.124 0.000 0.746 26 L CB -0.931 40.947 42.059 -0.303 0.000 0.890 26 L HN 0.378 nan 8.230 nan 0.000 0.432 27 R N -0.176 120.298 120.500 -0.045 0.000 2.148 27 R HA -0.145 4.195 4.340 -0.000 0.000 0.227 27 R C 1.224 177.532 176.300 0.014 0.000 1.103 27 R CA 1.664 57.757 56.100 -0.012 0.000 0.983 27 R CB 0.028 30.315 30.300 -0.021 0.000 0.874 27 R HN 0.426 nan 8.270 nan 0.000 0.451 28 D N -0.034 120.381 120.400 0.026 0.000 2.422 28 D HA 0.030 4.670 4.640 -0.000 0.000 0.218 28 D C -0.239 176.097 176.300 0.061 0.000 1.047 28 D CA 0.648 54.672 54.000 0.039 0.000 0.885 28 D CB 0.570 41.394 40.800 0.039 0.000 1.035 28 D HN 0.270 nan 8.370 nan 0.000 0.502 29 K N 0.210 120.659 120.400 0.081 0.000 2.716 29 K HA 0.508 4.828 4.320 -0.000 0.000 0.249 29 K C 0.307 176.990 176.600 0.139 0.000 1.004 29 K CA -0.657 55.695 56.287 0.108 0.000 0.968 29 K CB 1.568 34.141 32.500 0.121 0.000 1.214 29 K HN -0.189 nan 8.250 nan 0.000 0.476 30 G N 3.981 112.860 108.800 0.133 0.000 3.352 30 G HA2 0.198 4.157 3.960 -0.000 0.000 0.236 30 G HA3 0.198 4.157 3.960 -0.000 0.000 0.236 30 G C 0.136 175.156 174.900 0.199 0.000 1.324 30 G CA 0.027 45.221 45.100 0.156 0.000 1.404 30 G HN 0.612 nan 8.290 nan 0.000 0.542 31 L N -2.429 118.936 121.223 0.237 0.000 2.409 31 L HA 1.024 5.364 4.340 -0.000 0.000 0.255 31 L C -1.114 175.917 176.870 0.268 0.000 1.027 31 L CA -1.656 53.265 54.840 0.134 0.000 0.834 31 L CB 2.174 44.337 42.059 0.174 0.000 1.426 31 L HN 0.108 nan 8.230 nan 0.000 0.411 32 F N -2.206 117.769 119.950 0.041 0.000 2.765 32 F HA 0.586 5.113 4.527 -0.000 0.000 0.313 32 F C -1.752 174.025 175.800 -0.038 0.000 1.136 32 F CA -1.231 56.826 58.000 0.096 0.000 0.952 32 F CB 0.236 39.444 39.000 0.347 0.000 1.268 32 F HN 0.517 nan 8.300 nan 0.000 0.441 33 Y N 1.348 121.786 120.300 0.230 0.000 2.334 33 Y HA 0.737 5.287 4.550 -0.000 0.000 0.325 33 Y C -0.426 175.648 175.900 0.290 0.000 1.308 33 Y CA -0.685 57.487 58.100 0.119 0.000 1.389 33 Y CB 1.279 39.744 38.460 0.007 0.000 1.328 33 Y HN 0.692 nan 8.280 nan 0.000 0.532 34 L N 1.424 122.849 121.223 0.338 0.000 2.580 34 L HA 0.359 4.699 4.340 -0.000 0.000 0.266 34 L C -0.385 176.563 176.870 0.130 0.000 0.955 34 L CA -0.330 54.670 54.840 0.266 0.000 0.886 34 L CB 1.404 43.644 42.059 0.301 0.000 1.263 34 L HN 0.786 nan 8.230 nan 0.000 0.406 35 T N -0.927 113.677 114.554 0.083 0.000 2.884 35 T HA 0.426 4.776 4.350 -0.000 0.000 0.277 35 T C -0.331 174.378 174.700 0.016 0.000 0.976 35 T CA -0.465 61.654 62.100 0.032 0.000 0.956 35 T CB 0.765 69.635 68.868 0.003 0.000 1.113 35 T HN 0.622 nan 8.240 nan 0.000 0.554 36 D N -0.230 120.169 120.400 -0.001 0.000 2.740 36 D HA -0.152 4.487 4.640 -0.000 0.000 0.231 36 D C 0.621 176.909 176.300 -0.020 0.000 1.194 36 D CA 0.870 54.862 54.000 -0.013 0.000 0.673 36 D CB -1.592 39.199 40.800 -0.015 0.000 0.995 36 D HN 0.909 nan 8.370 nan 0.000 0.411 37 C N -2.083 117.204 119.300 -0.023 0.000 2.994 37 C HA 0.650 5.110 4.460 -0.000 0.000 0.250 37 C C 1.453 176.409 174.990 -0.056 0.000 1.814 37 C CA 0.063 59.058 59.018 -0.038 0.000 1.730 37 C CB -0.137 27.585 27.740 -0.030 0.000 3.258 37 C HN 0.797 nan 8.230 nan 0.000 0.472 38 G N 1.633 110.404 108.800 -0.048 0.000 2.273 38 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.280 38 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.280 38 G C -0.493 174.366 174.900 -0.069 0.000 1.047 38 G CA 0.865 45.931 45.100 -0.057 0.000 0.869 38 G HN 0.829 nan 8.290 nan 0.000 0.502 39 L N -0.621 120.570 121.223 -0.054 0.000 2.350 39 L HA 0.955 5.295 4.340 -0.000 0.000 0.260 39 L C 0.263 177.126 176.870 -0.011 0.000 1.015 39 L CA -0.584 54.228 54.840 -0.046 0.000 0.821 39 L CB 2.613 44.636 42.059 -0.060 0.000 1.370 39 L HN 0.377 nan 8.230 nan 0.000 0.416 40 T N -4.526 110.032 114.554 0.007 0.000 2.952 40 T HA 0.295 4.645 4.350 -0.000 0.000 0.305 40 T C -0.135 174.585 174.700 0.034 0.000 1.064 40 T CA -0.779 61.331 62.100 0.017 0.000 1.008 40 T CB 1.833 70.701 68.868 0.000 0.000 1.078 40 T HN 0.490 nan 8.240 nan 0.000 0.459 41 D N 1.713 122.144 120.400 0.051 0.000 2.218 41 D HA -0.067 4.573 4.640 -0.000 0.000 0.204 41 D C 1.869 178.173 176.300 0.006 0.000 0.976 41 D CA 1.256 55.292 54.000 0.059 0.000 0.853 41 D CB -0.222 40.646 40.800 0.113 0.000 0.939 41 D HN 0.670 nan 8.370 nan 0.000 0.481 42 T N 0.962 115.514 114.554 -0.004 0.000 2.701 42 T HA -0.115 4.234 4.350 -0.000 0.000 0.263 42 T C 1.823 176.483 174.700 -0.068 0.000 1.040 42 T CA 0.985 63.066 62.100 -0.031 0.000 1.147 42 T CB -0.065 68.788 68.868 -0.024 0.000 0.865 42 T HN 0.261 nan 8.240 nan 0.000 0.426 43 E N 0.608 120.777 120.200 -0.052 0.000 2.038 43 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 43 E C 2.224 178.705 176.600 -0.198 0.000 1.000 43 E CA 1.141 57.494 56.400 -0.078 0.000 0.803 43 E CB -0.372 29.333 29.700 0.008 0.000 0.750 43 E HN 0.220 nan 8.360 nan 0.000 0.448 44 L N 1.850 123.002 121.223 -0.118 0.000 1.997 44 L HA -0.271 4.068 4.340 -0.000 0.000 0.216 44 L C 1.910 178.581 176.870 -0.333 0.000 1.074 44 L CA 2.061 56.742 54.840 -0.264 0.000 0.763 44 L CB -0.286 41.758 42.059 -0.025 0.000 0.890 44 L HN -0.073 nan 8.230 nan 0.000 0.434 45 K N -1.129 119.159 120.400 -0.186 0.000 2.283 45 K HA -0.032 4.288 4.320 -0.000 0.000 0.202 45 K C 2.065 178.561 176.600 -0.173 0.000 1.048 45 K CA 1.094 57.291 56.287 -0.150 0.000 0.948 45 K CB -0.071 32.375 32.500 -0.090 0.000 0.742 45 K HN 0.340 nan 8.250 nan 0.000 0.458 46 S N 0.378 115.950 115.700 -0.213 0.000 2.436 46 S HA -0.009 4.461 4.470 -0.000 0.000 0.228 46 S C 1.853 176.279 174.600 -0.291 0.000 1.014 46 S CA 0.837 58.916 58.200 -0.202 0.000 0.950 46 S CB 0.096 63.190 63.200 -0.178 0.000 0.784 46 S HN 0.405 nan 8.310 nan 0.000 0.504 47 A N 2.263 124.769 122.820 -0.524 0.000 1.843 47 A HA -0.031 4.289 4.320 -0.000 0.000 0.213 47 A C 1.915 179.277 177.584 -0.370 0.000 1.202 47 A CA 1.629 53.187 52.037 -0.800 0.000 0.607 47 A CB -0.682 17.238 19.000 -1.800 0.000 0.847 47 A HN 0.489 nan 8.150 nan 0.000 0.445 48 K N -0.274 119.877 120.400 -0.415 0.000 2.052 48 K HA -0.319 4.001 4.320 -0.000 0.000 0.215 48 K C 1.344 177.921 176.600 -0.037 0.000 1.053 48 K CA 2.345 58.545 56.287 -0.145 0.000 0.934 48 K CB -0.477 32.017 32.500 -0.011 0.000 0.717 48 K HN 0.321 nan 8.250 nan 0.000 0.450 49 D N 0.411 120.768 120.400 -0.071 0.000 2.144 49 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 49 D C 1.775 178.099 176.300 0.041 0.000 0.984 49 D CA 0.856 54.841 54.000 -0.024 0.000 0.834 49 D CB -0.134 40.644 40.800 -0.036 0.000 0.955 49 D HN 0.230 nan 8.370 nan 0.000 0.465 50 L N 0.069 121.324 121.223 0.054 0.000 2.313 50 L HA 0.042 4.382 4.340 -0.000 0.000 0.214 50 L C 2.004 179.032 176.870 0.263 0.000 1.119 50 L CA 0.950 55.870 54.840 0.134 0.000 0.809 50 L CB -0.426 41.668 42.059 0.059 0.000 0.933 50 L HN -0.130 nan 8.230 nan 0.000 0.449 51 V N -0.191 119.869 119.914 0.242 0.000 2.307 51 V HA -0.247 3.872 4.120 -0.000 0.000 0.245 51 V C 2.460 178.758 176.094 0.340 0.000 1.045 51 V CA 1.924 64.430 62.300 0.344 0.000 1.024 51 V CB -0.106 31.853 31.823 0.227 0.000 0.651 51 V HN 0.408 nan 8.190 nan 0.000 0.449 52 I N -0.213 120.453 120.570 0.160 0.000 2.361 52 I HA -0.212 3.958 4.170 -0.000 0.000 0.251 52 I C 2.388 178.616 176.117 0.185 0.000 1.133 52 I CA 1.710 63.044 61.300 0.057 0.000 1.413 52 I CB -0.633 37.231 38.000 -0.226 0.000 1.073 52 I HN 0.406 nan 8.210 nan 0.000 0.424 53 D N 1.204 121.731 120.400 0.213 0.000 2.106 53 D HA -0.262 4.378 4.640 -0.000 0.000 0.191 53 D C 2.072 178.552 176.300 0.301 0.000 0.997 53 D CA 1.629 55.800 54.000 0.285 0.000 0.834 53 D CB -0.064 40.904 40.800 0.281 0.000 0.956 53 D HN 0.252 nan 8.370 nan 0.000 0.448 54 F N 0.506 120.554 119.950 0.162 0.000 2.146 54 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 54 F C 2.156 177.962 175.800 0.009 0.000 1.096 54 F CA 0.954 58.988 58.000 0.057 0.000 1.275 54 F CB -0.878 38.112 39.000 -0.018 0.000 1.008 54 F HN -0.072 nan 8.300 nan 0.000 0.480 55 F N 1.342 121.271 119.950 -0.036 0.000 2.087 55 F HA -0.292 4.235 4.527 -0.000 0.000 0.299 55 F C 2.265 177.916 175.800 -0.248 0.000 1.100 55 F CA 2.512 60.444 58.000 -0.114 0.000 1.226 55 F CB -0.429 38.631 39.000 0.101 0.000 0.983 55 F HN 0.079 nan 8.300 nan 0.000 0.479 56 E N -1.806 118.301 120.200 -0.155 0.000 2.122 56 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 56 E C 1.274 177.532 176.600 -0.571 0.000 0.977 56 E CA 1.088 57.229 56.400 -0.432 0.000 0.820 56 E CB -0.117 29.237 29.700 -0.576 0.000 0.770 56 E HN 0.547 nan 8.360 nan 0.000 0.462 57 H N -0.996 117.980 119.070 -0.156 0.000 2.784 57 H HA 0.265 4.821 4.556 -0.000 0.000 0.273 57 H C 0.501 175.701 175.328 -0.213 0.000 1.112 57 H CA 0.138 56.105 56.048 -0.135 0.000 1.162 57 H CB 0.654 30.394 29.762 -0.037 0.000 1.586 57 H HN -0.012 nan 8.280 nan 0.000 0.548 58 G N 0.725 109.297 108.800 -0.379 0.000 2.420 58 G HA2 0.240 4.200 3.960 -0.000 0.000 0.284 58 G HA3 0.240 4.200 3.960 -0.000 0.000 0.284 58 G C 0.167 174.845 174.900 -0.369 0.000 1.177 58 G CA -0.272 44.528 45.100 -0.500 0.000 0.841 58 G HN 0.179 nan 8.290 nan 0.000 0.527 59 S N 0.451 116.023 115.700 -0.212 0.000 2.584 59 S HA 0.050 4.520 4.470 -0.000 0.000 0.270 59 S C 1.527 176.017 174.600 -0.185 0.000 1.346 59 S CA 0.016 58.123 58.200 -0.156 0.000 1.018 59 S CB 0.621 63.772 63.200 -0.082 0.000 0.899 59 S HN 0.676 nan 8.310 nan 0.000 0.542 60 E N 1.879 121.991 120.200 -0.148 0.000 2.108 60 E HA -0.285 4.065 4.350 -0.000 0.000 0.203 60 E C 2.250 178.792 176.600 -0.096 0.000 1.022 60 E CA 1.756 58.081 56.400 -0.126 0.000 0.823 60 E CB -0.484 29.162 29.700 -0.090 0.000 0.744 60 E HN 0.747 nan 8.360 nan 0.000 0.456 61 A N 2.067 124.845 122.820 -0.070 0.000 1.849 61 A HA -0.298 4.021 4.320 -0.000 0.000 0.217 61 A C 2.105 179.676 177.584 -0.023 0.000 1.202 61 A CA 2.189 54.202 52.037 -0.040 0.000 0.629 61 A CB -0.801 18.181 19.000 -0.029 0.000 0.834 61 A HN 0.405 nan 8.150 nan 0.000 0.447 62 E N 0.472 120.670 120.200 -0.005 0.000 2.118 62 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 62 E C 1.814 178.467 176.600 0.089 0.000 0.992 62 E CA 1.407 57.842 56.400 0.059 0.000 0.804 62 E CB -0.497 29.294 29.700 0.152 0.000 0.741 62 E HN 0.673 nan 8.360 nan 0.000 0.458 63 K N 1.151 121.574 120.400 0.039 0.000 1.978 63 K HA -0.119 4.201 4.320 -0.000 0.000 0.214 63 K C 2.399 178.985 176.600 -0.023 0.000 1.049 63 K CA 1.174 57.450 56.287 -0.019 0.000 0.939 63 K CB -0.446 31.947 32.500 -0.179 0.000 0.721 63 K HN 0.073 nan 8.250 nan 0.000 0.441 64 R N 0.543 121.022 120.500 -0.034 0.000 2.159 64 R HA -0.204 4.135 4.340 -0.000 0.000 0.249 64 R C 2.328 178.625 176.300 -0.005 0.000 1.136 64 R CA 1.848 57.937 56.100 -0.019 0.000 0.951 64 R CB -0.648 29.637 30.300 -0.024 0.000 0.876 64 R HN 0.334 nan 8.270 nan 0.000 0.440 65 A N 0.429 123.245 122.820 -0.006 0.000 2.209 65 A HA -0.012 4.308 4.320 -0.000 0.000 0.212 65 A C 1.420 179.000 177.584 -0.007 0.000 1.158 65 A CA 1.123 53.157 52.037 -0.006 0.000 0.742 65 A CB 0.215 19.211 19.000 -0.007 0.000 0.790 65 A HN 0.264 nan 8.150 nan 0.000 0.472 66 V N -3.224 116.689 119.914 -0.003 0.000 2.864 66 V HA 0.345 4.465 4.120 -0.000 0.000 0.378 66 V C -0.305 175.852 176.094 0.106 0.000 1.346 66 V CA -0.145 62.165 62.300 0.017 0.000 1.328 66 V CB -0.619 31.178 31.823 -0.044 0.000 1.361 66 V HN 0.117 nan 8.190 nan 0.000 0.641 67 T N -0.038 114.567 114.554 0.085 0.000 2.936 67 T HA 0.485 4.835 4.350 -0.000 0.000 0.282 67 T C 0.428 175.182 174.700 0.089 0.000 1.003 67 T CA -0.351 61.830 62.100 0.135 0.000 1.005 67 T CB 1.559 70.476 68.868 0.081 0.000 1.097 67 T HN 0.376 nan 8.240 nan 0.000 0.532 68 S N 3.155 118.906 115.700 0.084 0.000 2.515 68 S HA 0.132 4.601 4.470 -0.000 0.000 0.285 68 S C -1.009 173.599 174.600 0.014 0.000 1.265 68 S CA -1.019 57.200 58.200 0.031 0.000 1.079 68 S CB 0.480 63.691 63.200 0.018 0.000 0.877 68 S HN 0.572 nan 8.310 nan 0.000 0.493 69 P HA -0.008 nan 4.420 nan 0.000 0.203 69 P C 0.241 177.536 177.300 -0.008 0.000 1.211 69 P CA 0.499 63.596 63.100 -0.005 0.000 0.913 69 P CB -0.513 31.180 31.700 -0.011 0.000 0.745 70 V N -1.711 118.193 119.914 -0.016 0.000 2.409 70 V HA 0.101 4.221 4.120 -0.000 0.000 0.270 70 V C -1.668 174.414 176.094 -0.020 0.000 1.019 70 V CA -0.936 61.353 62.300 -0.018 0.000 1.066 70 V CB -0.641 31.168 31.823 -0.023 0.000 1.021 70 V HN 0.034 nan 8.190 nan 0.000 0.476 71 P HA -0.061 nan 4.420 nan 0.000 0.225 71 P C 1.434 178.720 177.300 -0.022 0.000 1.148 71 P CA 1.768 64.861 63.100 -0.011 0.000 0.779 71 P CB 0.106 31.803 31.700 -0.005 0.000 0.780 72 T N -6.277 108.259 114.554 -0.031 0.000 3.026 72 T HA 0.253 4.603 4.350 -0.000 0.000 0.245 72 T C 0.717 175.383 174.700 -0.055 0.000 1.004 72 T CA -0.075 61.999 62.100 -0.043 0.000 1.069 72 T CB -0.597 68.247 68.868 -0.041 0.000 1.005 72 T HN -0.181 nan 8.240 nan 0.000 0.472 73 M N 3.965 123.535 119.600 -0.050 0.000 2.228 73 M HA 0.326 4.806 4.480 -0.000 0.000 0.351 73 M C -0.049 176.211 176.300 -0.067 0.000 1.233 73 M CA -0.349 54.917 55.300 -0.057 0.000 1.129 73 M CB 0.587 33.160 32.600 -0.045 0.000 1.604 73 M HN 0.198 nan 8.290 nan 0.000 0.457 74 R N 5.500 125.948 120.500 -0.085 0.000 2.363 74 R HA 0.514 4.854 4.340 -0.000 0.000 0.297 74 R C -1.478 174.735 176.300 -0.144 0.000 1.208 74 R CA -0.297 55.740 56.100 -0.105 0.000 1.121 74 R CB 0.153 30.388 30.300 -0.108 0.000 1.124 74 R HN 0.650 nan 8.270 nan 0.000 0.561 75 R N 1.467 121.876 120.500 -0.152 0.000 2.508 75 R HA 0.564 4.904 4.340 -0.000 0.000 0.283 75 R C -0.372 175.808 176.300 -0.199 0.000 1.120 75 R CA -0.032 55.934 56.100 -0.222 0.000 0.958 75 R CB 2.216 32.398 30.300 -0.198 0.000 1.215 75 R HN 0.896 nan 8.270 nan 0.000 0.427 76 G N 2.390 111.009 108.800 -0.302 0.000 2.337 76 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.197 76 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.197 76 G C -1.201 173.628 174.900 -0.118 0.000 1.238 76 G CA -0.948 44.082 45.100 -0.118 0.000 1.119 76 G HN 0.272 nan 8.290 nan 0.000 0.514 77 F N 1.362 121.376 119.950 0.105 0.000 2.450 77 F HA 0.772 5.299 4.527 -0.000 0.000 0.328 77 F C 1.052 176.894 175.800 0.071 0.000 1.068 77 F CA 0.412 58.495 58.000 0.138 0.000 1.007 77 F CB 2.544 41.637 39.000 0.154 0.000 1.251 77 F HN 0.790 nan 8.300 nan 0.000 0.492 78 T N -2.568 112.139 114.554 0.254 0.000 2.853 78 T HA 0.534 4.884 4.350 -0.000 0.000 0.311 78 T C 0.101 174.881 174.700 0.134 0.000 1.307 78 T CA -0.623 61.562 62.100 0.142 0.000 1.019 78 T CB 1.237 70.145 68.868 0.067 0.000 1.264 78 T HN 1.233 nan 8.240 nan 0.000 0.497 79 G N 0.864 109.722 108.800 0.096 0.000 2.273 79 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.280 79 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.280 79 G C 0.344 175.315 174.900 0.119 0.000 1.047 79 G CA 0.597 45.747 45.100 0.085 0.000 0.869 79 G HN 1.302 nan 8.290 nan 0.000 0.502 80 L N -2.754 118.541 121.223 0.119 0.000 2.731 80 L HA 0.567 4.907 4.340 -0.000 0.000 0.240 80 L C 0.894 177.743 176.870 -0.035 0.000 1.120 80 L CA -0.415 54.476 54.840 0.084 0.000 0.913 80 L CB -0.166 41.933 42.059 0.068 0.000 1.213 80 L HN 0.171 nan 8.230 nan 0.000 0.515 81 E N 1.923 122.118 120.200 -0.008 0.000 2.366 81 E HA 0.232 4.581 4.350 -0.000 0.000 0.266 81 E C 0.240 176.820 176.600 -0.034 0.000 1.051 81 E CA 0.291 56.670 56.400 -0.035 0.000 0.884 81 E CB 1.386 31.078 29.700 -0.013 0.000 1.006 81 E HN 0.419 nan 8.360 nan 0.000 0.417 98 S N 2.592 117.712 115.700 -0.967 0.000 2.677 98 S HA 0.688 5.158 4.470 -0.000 0.000 0.283 98 S C -0.712 173.538 174.600 -0.582 0.000 1.159 98 S CA -0.286 57.215 58.200 -1.165 0.000 1.001 98 S CB 0.662 62.868 63.200 -1.658 0.000 1.032 98 S HN 0.680 nan 8.310 nan 0.000 0.487 99 M N 4.099 123.428 119.600 -0.452 0.000 2.444 99 M HA 0.883 5.363 4.480 -0.000 0.000 0.319 99 M C -0.655 175.570 176.300 -0.125 0.000 1.183 99 M CA -0.328 54.907 55.300 -0.108 0.000 1.032 99 M CB 1.613 34.305 32.600 0.153 0.000 1.569 99 M HN 0.688 nan 8.290 nan 0.000 0.468 100 C N 3.222 122.553 119.300 0.052 0.000 2.871 100 C HA 0.622 5.082 4.460 -0.000 0.000 0.378 100 C C -2.051 172.972 174.990 0.055 0.000 1.052 100 C CA -0.518 58.513 59.018 0.020 0.000 1.250 100 C CB 0.812 28.516 27.740 -0.061 0.000 1.689 100 C HN 0.927 nan 8.230 nan 0.000 0.506 101 Y N 4.020 124.246 120.300 -0.123 0.000 2.377 101 Y HA 0.750 5.300 4.550 -0.000 0.000 0.339 101 Y C 0.012 175.789 175.900 -0.205 0.000 1.011 101 Y CA -0.103 57.736 58.100 -0.436 0.000 1.093 101 Y CB 1.962 40.050 38.460 -0.620 0.000 1.201 101 Y HN 0.792 nan 8.280 nan 0.000 0.455 102 S N 6.310 121.478 115.700 -0.887 0.000 2.536 102 S HA 0.775 5.245 4.470 -0.000 0.000 0.298 102 S C -0.873 173.258 174.600 -0.782 0.000 1.083 102 S CA -0.766 57.073 58.200 -0.601 0.000 0.995 102 S CB 1.174 64.183 63.200 -0.318 0.000 1.058 102 S HN 0.736 nan 8.310 nan 0.000 0.488 103 M N 1.199 120.556 119.600 -0.406 0.000 2.664 103 M HA 0.684 5.163 4.480 -0.000 0.000 0.279 103 M C 0.116 176.286 176.300 -0.217 0.000 1.275 103 M CA -0.656 54.441 55.300 -0.339 0.000 0.829 103 M CB 2.484 34.975 32.600 -0.182 0.000 1.727 103 M HN 0.831 nan 8.290 nan 0.000 0.459 104 G N -0.426 108.154 108.800 -0.367 0.000 2.846 104 G HA2 0.401 4.361 3.960 -0.000 0.000 0.299 104 G HA3 0.401 4.361 3.960 -0.000 0.000 0.299 104 G C 0.390 175.000 174.900 -0.484 0.000 1.242 104 G CA 0.214 45.148 45.100 -0.277 0.000 0.800 104 G HN 0.677 nan 8.290 nan 0.000 0.538 105 T N -2.102 112.359 114.554 -0.156 0.000 2.867 105 T HA 0.452 4.801 4.350 -0.000 0.000 0.268 105 T C 1.003 175.653 174.700 -0.083 0.000 1.057 105 T CA 1.926 63.991 62.100 -0.058 0.000 1.136 105 T CB -0.149 68.753 68.868 0.057 0.000 0.874 105 T HN 1.727 nan 8.240 nan 0.000 0.466 106 A N 0.253 123.017 122.820 -0.092 0.000 2.524 106 A HA 0.539 4.859 4.320 -0.000 0.000 0.303 106 A C -0.915 176.628 177.584 -0.069 0.000 1.195 106 A CA -0.129 51.881 52.037 -0.045 0.000 0.651 106 A CB 0.104 19.102 19.000 -0.005 0.000 1.323 106 A HN 0.140 nan 8.150 nan 0.000 0.479 107 D N 0.350 120.728 120.400 -0.037 0.000 2.751 107 D HA -0.141 4.499 4.640 -0.000 0.000 0.233 107 D C -0.124 176.107 176.300 -0.116 0.000 1.149 107 D CA 1.263 55.230 54.000 -0.055 0.000 0.682 107 D CB -1.352 39.413 40.800 -0.058 0.000 1.068 107 D HN 0.551 nan 8.370 nan 0.000 0.429 108 N N -0.039 118.577 118.700 -0.140 0.000 2.463 108 N HA 0.417 5.156 4.740 -0.000 0.000 0.270 108 N C -0.125 175.116 175.510 -0.449 0.000 1.205 108 N CA -0.329 52.510 53.050 -0.352 0.000 0.974 108 N CB 1.085 39.315 38.487 -0.428 0.000 1.197 108 N HN -0.028 nan 8.380 nan 0.000 0.504 109 L N 1.945 122.783 121.223 -0.642 0.000 2.356 109 L HA 0.523 4.863 4.340 -0.000 0.000 0.277 109 L C -1.169 175.327 176.870 -0.623 0.000 0.996 109 L CA -0.451 54.117 54.840 -0.453 0.000 0.822 109 L CB 0.701 42.654 42.059 -0.177 0.000 1.256 109 L HN 0.400 nan 8.230 nan 0.000 0.413 110 F N 4.005 123.913 119.950 -0.069 0.000 2.540 110 F HA 0.570 5.097 4.527 -0.000 0.000 0.317 110 F C -1.371 174.203 175.800 -0.376 0.000 1.104 110 F CA -1.336 56.526 58.000 -0.231 0.000 0.913 110 F CB 1.174 40.138 39.000 -0.059 0.000 1.170 110 F HN 0.376 nan 8.300 nan 0.000 0.450 111 P HA 0.044 nan 4.420 nan 0.000 0.219 111 P C 0.054 177.204 177.300 -0.250 0.000 1.154 111 P CA 0.752 63.491 63.100 -0.601 0.000 0.826 111 P CB 0.412 31.274 31.700 -1.396 0.000 0.795 112 S N -2.393 113.228 115.700 -0.132 0.000 2.806 112 S HA 0.605 5.075 4.470 -0.000 0.000 0.306 112 S C 1.273 175.901 174.600 0.046 0.000 1.167 112 S CA -0.097 58.105 58.200 0.003 0.000 0.847 112 S CB 0.981 64.212 63.200 0.051 0.000 1.216 112 S HN 0.005 nan 8.310 nan 0.000 0.532 113 G N 0.160 108.981 108.800 0.035 0.000 2.408 113 G HA2 0.009 3.969 3.960 -0.000 0.000 0.215 113 G HA3 0.009 3.969 3.960 -0.000 0.000 0.215 113 G C 0.636 175.546 174.900 0.017 0.000 1.156 113 G CA 0.767 45.871 45.100 0.008 0.000 0.793 113 G HN 0.685 nan 8.290 nan 0.000 0.535 114 D N -0.336 120.100 120.400 0.060 0.000 2.137 114 D HA -0.001 4.639 4.640 -0.000 0.000 0.202 114 D C 1.867 178.230 176.300 0.106 0.000 0.970 114 D CA 0.004 54.040 54.000 0.060 0.000 0.837 114 D CB -0.278 40.558 40.800 0.059 0.000 0.981 114 D HN 0.171 nan 8.370 nan 0.000 0.475 115 F N 2.011 121.973 119.950 0.019 0.000 2.043 115 F HA -0.270 4.257 4.527 -0.000 0.000 0.297 115 F C 2.300 178.135 175.800 0.058 0.000 1.118 115 F CA 2.096 60.144 58.000 0.080 0.000 1.202 115 F CB -0.374 38.634 39.000 0.013 0.000 0.965 115 F HN -0.056 nan 8.300 nan 0.000 0.482 116 E N -0.131 120.158 120.200 0.148 0.000 2.086 116 E HA -0.338 4.012 4.350 -0.000 0.000 0.205 116 E C 2.487 178.963 176.600 -0.207 0.000 1.027 116 E CA 2.039 58.151 56.400 -0.480 0.000 0.830 116 E CB -0.269 28.983 29.700 -0.748 0.000 0.751 116 E HN 0.396 nan 8.360 nan 0.000 0.456 117 R N -0.165 120.280 120.500 -0.092 0.000 2.082 117 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 117 R C 2.585 178.891 176.300 0.009 0.000 1.136 117 R CA 2.029 58.106 56.100 -0.037 0.000 0.935 117 R CB -0.446 29.839 30.300 -0.025 0.000 0.842 117 R HN 0.294 nan 8.270 nan 0.000 0.430 118 I N -1.381 119.191 120.570 0.003 0.000 2.208 118 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 118 I C 1.734 177.823 176.117 -0.047 0.000 1.097 118 I CA 1.407 62.673 61.300 -0.057 0.000 1.363 118 I CB -0.205 37.719 38.000 -0.127 0.000 1.051 118 I HN 0.311 nan 8.210 nan 0.000 0.413 119 W N 0.126 121.388 121.300 -0.064 0.000 2.863 119 W HA 0.002 4.662 4.660 -0.000 0.000 0.258 119 W C 2.495 179.184 176.519 0.284 0.000 1.298 119 W CA 0.603 58.013 57.345 0.110 0.000 1.451 119 W CB -0.210 29.312 29.460 0.105 0.000 1.107 119 W HN -0.081 nan 8.180 nan 0.000 0.641 120 T N -0.524 114.239 114.554 0.350 0.000 2.942 120 T HA -0.181 4.168 4.350 -0.000 0.000 0.265 120 T C 1.631 176.487 174.700 0.261 0.000 1.062 120 T CA 1.308 63.578 62.100 0.284 0.000 1.139 120 T CB 0.019 68.952 68.868 0.107 0.000 0.883 120 T HN -0.029 nan 8.240 nan 0.000 0.468 121 Q N 0.049 119.949 119.800 0.167 0.000 2.163 121 Q HA 0.031 4.371 4.340 -0.000 0.000 0.198 121 Q C 1.807 177.863 176.000 0.093 0.000 0.954 121 Q CA 1.085 56.950 55.803 0.103 0.000 0.851 121 Q CB -0.489 28.273 28.738 0.041 0.000 0.928 121 Q HN 0.603 nan 8.270 nan 0.000 0.459 122 Y N -0.208 120.064 120.300 -0.046 0.000 2.181 122 Y HA -0.188 4.362 4.550 -0.000 0.000 0.288 122 Y C 1.762 177.660 175.900 -0.003 0.000 1.146 122 Y CA 1.640 59.646 58.100 -0.156 0.000 1.164 122 Y CB -0.490 37.678 38.460 -0.487 0.000 0.982 122 Y HN 0.251 nan 8.280 nan 0.000 0.515 123 F N 1.008 120.953 119.950 -0.008 0.000 2.051 123 F HA -0.187 4.339 4.527 -0.000 0.000 0.296 123 F C 2.045 177.845 175.800 -0.000 0.000 1.122 123 F CA 2.309 60.346 58.000 0.062 0.000 1.201 123 F CB -0.652 38.506 39.000 0.264 0.000 0.978 123 F HN 0.011 nan 8.300 nan 0.000 0.472 124 D N -0.044 120.504 120.400 0.247 0.000 2.149 124 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 124 D C 2.334 178.565 176.300 -0.115 0.000 1.001 124 D CA 1.251 55.324 54.000 0.121 0.000 0.849 124 D CB -0.174 40.712 40.800 0.143 0.000 0.939 124 D HN 0.135 nan 8.370 nan 0.000 0.449 125 R N 0.057 120.446 120.500 -0.185 0.000 2.066 125 R HA -0.062 4.277 4.340 -0.000 0.000 0.232 125 R C 2.312 178.384 176.300 -0.380 0.000 1.131 125 R CA 0.867 56.824 56.100 -0.240 0.000 0.955 125 R CB -0.788 29.385 30.300 -0.212 0.000 0.851 125 R HN 0.265 nan 8.270 nan 0.000 0.432 126 Q N -0.225 119.224 119.800 -0.586 0.000 2.045 126 Q HA -0.210 4.130 4.340 -0.000 0.000 0.206 126 Q C 1.891 177.289 176.000 -1.003 0.000 0.991 126 Q CA 1.785 57.081 55.803 -0.846 0.000 0.851 126 Q CB -0.507 27.595 28.738 -1.059 0.000 0.911 126 Q HN 0.288 nan 8.270 nan 0.000 0.418 127 Y N 0.539 120.130 120.300 -1.182 0.000 2.165 127 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 127 Y C 2.204 177.834 175.900 -0.449 0.000 1.155 127 Y CA 1.921 59.491 58.100 -0.884 0.000 1.164 127 Y CB -0.745 37.423 38.460 -0.486 0.000 0.978 127 Y HN 0.143 nan 8.280 nan 0.000 0.513 128 T N 0.694 115.069 114.554 -0.298 0.000 2.746 128 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 128 T C 2.178 176.749 174.700 -0.214 0.000 1.039 128 T CA 1.578 63.520 62.100 -0.265 0.000 1.142 128 T CB -0.714 68.033 68.868 -0.201 0.000 0.866 128 T HN 0.413 nan 8.240 nan 0.000 0.444 129 A N 1.410 124.086 122.820 -0.240 0.000 1.877 129 A HA -0.086 4.233 4.320 -0.000 0.000 0.216 129 A C 2.628 180.122 177.584 -0.151 0.000 1.186 129 A CA 1.936 53.862 52.037 -0.186 0.000 0.620 129 A CB -0.998 17.875 19.000 -0.212 0.000 0.822 129 A HN 0.426 nan 8.150 nan 0.000 0.443 130 S N -0.388 115.182 115.700 -0.216 0.000 2.374 130 S HA -0.214 4.256 4.470 -0.000 0.000 0.227 130 S C 2.097 176.691 174.600 -0.010 0.000 1.037 130 S CA 1.621 59.760 58.200 -0.102 0.000 1.024 130 S CB -0.354 62.784 63.200 -0.105 0.000 0.861 130 S HN 0.592 nan 8.310 nan 0.000 0.456 131 R N 0.932 121.406 120.500 -0.043 0.000 2.073 131 R HA -0.020 4.319 4.340 -0.000 0.000 0.234 131 R C 2.655 178.949 176.300 -0.009 0.000 1.134 131 R CA 1.234 57.321 56.100 -0.023 0.000 0.952 131 R CB -0.588 29.636 30.300 -0.126 0.000 0.850 131 R HN 0.417 nan 8.270 nan 0.000 0.433 132 A N 0.850 123.644 122.820 -0.043 0.000 1.841 132 A HA -0.173 4.146 4.320 -0.000 0.000 0.216 132 A C 2.306 179.895 177.584 0.008 0.000 1.199 132 A CA 1.757 53.776 52.037 -0.030 0.000 0.621 132 A CB -1.114 17.853 19.000 -0.055 0.000 0.835 132 A HN 0.201 nan 8.150 nan 0.000 0.445 133 V N -0.022 119.908 119.914 0.028 0.000 2.282 133 V HA -0.277 3.843 4.120 -0.000 0.000 0.249 133 V C 2.838 179.020 176.094 0.147 0.000 1.057 133 V CA 2.726 65.086 62.300 0.100 0.000 1.032 133 V CB -1.109 30.815 31.823 0.168 0.000 0.645 133 V HN 0.691 nan 8.190 nan 0.000 0.447 134 A N 0.088 122.988 122.820 0.132 0.000 1.869 134 A HA -0.356 3.963 4.320 -0.000 0.000 0.218 134 A C 2.375 180.039 177.584 0.133 0.000 1.203 134 A CA 2.621 54.753 52.037 0.158 0.000 0.638 134 A CB -0.942 18.163 19.000 0.174 0.000 0.831 134 A HN 0.638 nan 8.150 nan 0.000 0.450 135 R N -0.759 119.799 120.500 0.097 0.000 2.119 135 R HA -0.261 4.079 4.340 -0.000 0.000 0.246 135 R C 2.162 178.495 176.300 0.055 0.000 1.146 135 R CA 2.146 58.285 56.100 0.065 0.000 0.962 135 R CB -0.253 30.067 30.300 0.033 0.000 0.863 135 R HN 0.531 nan 8.270 nan 0.000 0.442 136 E N 0.058 120.292 120.200 0.056 0.000 2.047 136 E HA -0.111 4.238 4.350 -0.000 0.000 0.191 136 E C 1.895 178.593 176.600 0.163 0.000 0.987 136 E CA 1.473 57.905 56.400 0.053 0.000 0.799 136 E CB -0.280 29.395 29.700 -0.041 0.000 0.752 136 E HN 0.216 nan 8.360 nan 0.000 0.449 137 V N 0.874 120.916 119.914 0.213 0.000 2.380 137 V HA -0.282 3.838 4.120 -0.000 0.000 0.251 137 V C 2.414 178.561 176.094 0.089 0.000 1.063 137 V CA 1.809 64.227 62.300 0.197 0.000 1.055 137 V CB -0.523 31.411 31.823 0.186 0.000 0.657 137 V HN 0.244 nan 8.190 nan 0.000 0.455 138 L N -0.633 120.626 121.223 0.060 0.000 2.049 138 L HA -0.049 4.291 4.340 -0.000 0.000 0.203 138 L C 2.703 179.582 176.870 0.015 0.000 1.074 138 L CA 1.517 56.362 54.840 0.009 0.000 0.749 138 L CB -0.884 41.158 42.059 -0.029 0.000 0.907 138 L HN 0.171 nan 8.230 nan 0.000 0.439 139 R N 1.179 121.695 120.500 0.027 0.000 2.153 139 R HA -0.257 4.083 4.340 -0.000 0.000 0.252 139 R C 2.073 178.392 176.300 0.031 0.000 1.158 139 R CA 2.008 58.121 56.100 0.022 0.000 0.975 139 R CB -0.331 29.979 30.300 0.017 0.000 0.871 139 R HN 0.398 nan 8.270 nan 0.000 0.450 140 A N 0.102 122.960 122.820 0.064 0.000 1.968 140 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 140 A C 1.927 179.521 177.584 0.016 0.000 1.169 140 A CA 1.660 53.742 52.037 0.074 0.000 0.638 140 A CB -0.502 18.608 19.000 0.185 0.000 0.812 140 A HN 0.621 nan 8.150 nan 0.000 0.446 141 T N -3.275 111.279 114.554 -0.000 0.000 3.188 141 T HA 0.400 4.749 4.350 -0.000 0.000 0.250 141 T C 1.098 175.794 174.700 -0.007 0.000 1.077 141 T CA 0.647 62.739 62.100 -0.014 0.000 0.967 141 T CB -0.536 68.319 68.868 -0.020 0.000 1.006 141 T HN 1.523 nan 8.240 nan 0.000 0.552 142 G N 1.524 110.324 108.800 -0.001 0.000 2.395 142 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.292 142 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.292 142 G C -0.044 174.852 174.900 -0.007 0.000 0.953 142 G CA 0.422 45.521 45.100 -0.002 0.000 1.207 142 G HN 0.642 nan 8.290 nan 0.000 0.503 143 T N 0.004 114.549 114.554 -0.015 0.000 2.829 143 T HA 0.594 4.944 4.350 -0.000 0.000 0.280 143 T C -0.184 174.492 174.700 -0.041 0.000 0.999 143 T CA -0.470 61.613 62.100 -0.028 0.000 0.983 143 T CB 2.079 70.922 68.868 -0.041 0.000 0.968 143 T HN 0.360 nan 8.240 nan 0.000 0.446 144 E N 3.461 123.638 120.200 -0.039 0.000 2.621 144 E HA 0.326 4.675 4.350 -0.000 0.000 0.263 144 E C -2.536 174.044 176.600 -0.034 0.000 1.033 144 E CA -1.795 54.584 56.400 -0.035 0.000 0.778 144 E CB 0.903 30.597 29.700 -0.010 0.000 1.426 144 E HN 0.332 nan 8.360 nan 0.000 0.394 145 P HA -0.007 nan 4.420 nan 0.000 0.267 145 P C -0.691 176.637 177.300 0.047 0.000 1.201 145 P CA -0.026 63.048 63.100 -0.044 0.000 0.775 145 P CB 0.524 32.105 31.700 -0.199 0.000 0.854 146 D N 1.147 121.600 120.400 0.089 0.000 2.487 146 D HA 0.178 4.818 4.640 -0.000 0.000 0.243 146 D C 1.512 177.883 176.300 0.117 0.000 1.154 146 D CA 1.668 55.719 54.000 0.087 0.000 0.876 146 D CB 0.445 41.288 40.800 0.071 0.000 1.161 146 D HN 0.698 nan 8.370 nan 0.000 0.478 147 G N 1.595 110.448 108.800 0.089 0.000 2.241 147 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.244 147 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.244 147 G C 0.610 175.568 174.900 0.096 0.000 0.998 147 G CA 0.238 45.395 45.100 0.095 0.000 0.621 147 G HN 1.277 nan 8.290 nan 0.000 0.519 148 G N -2.495 106.364 108.800 0.098 0.000 2.402 148 G HA2 0.313 4.273 3.960 -0.000 0.000 0.666 148 G HA3 0.313 4.273 3.960 -0.000 0.000 0.666 148 G C 0.499 175.465 174.900 0.110 0.000 1.402 148 G CA 0.094 45.245 45.100 0.085 0.000 0.920 148 G HN 1.199 nan 8.290 nan 0.000 0.651 149 V N 0.993 120.951 119.914 0.074 0.000 2.332 149 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 149 V C 2.683 178.875 176.094 0.163 0.000 1.055 149 V CA 2.793 65.146 62.300 0.089 0.000 1.038 149 V CB -0.328 31.523 31.823 0.046 0.000 0.651 149 V HN 0.770 nan 8.190 nan 0.000 0.450 150 E N -0.020 120.248 120.200 0.113 0.000 2.072 150 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 150 E C 2.388 179.056 176.600 0.114 0.000 0.982 150 E CA 1.335 57.792 56.400 0.095 0.000 0.803 150 E CB -0.533 29.199 29.700 0.052 0.000 0.755 150 E HN 0.559 nan 8.360 nan 0.000 0.453 151 A N 1.352 124.248 122.820 0.127 0.000 1.892 151 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 151 A C 2.113 179.788 177.584 0.153 0.000 1.188 151 A CA 1.599 53.711 52.037 0.125 0.000 0.631 151 A CB -1.015 18.063 19.000 0.131 0.000 0.822 151 A HN 0.306 nan 8.150 nan 0.000 0.447 152 F N 0.403 120.389 119.950 0.060 0.000 2.126 152 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 152 F C 1.794 177.610 175.800 0.026 0.000 1.096 152 F CA 1.873 59.904 58.000 0.051 0.000 1.255 152 F CB -0.146 38.886 39.000 0.053 0.000 0.997 152 F HN 0.138 nan 8.300 nan 0.000 0.479 153 L N -0.475 120.834 121.223 0.145 0.000 2.395 153 L HA -0.045 4.295 4.340 -0.000 0.000 0.218 153 L C 0.243 177.114 176.870 0.002 0.000 1.130 153 L CA 0.358 55.223 54.840 0.041 0.000 0.826 153 L CB -0.537 41.597 42.059 0.126 0.000 0.941 153 L HN -0.024 nan 8.230 nan 0.000 0.451 154 D N 0.655 121.065 120.400 0.017 0.000 2.422 154 D HA 0.197 4.836 4.640 -0.000 0.000 0.227 154 D C -0.174 176.152 176.300 0.043 0.000 1.190 154 D CA -0.094 53.938 54.000 0.053 0.000 0.905 154 D CB 0.346 41.174 40.800 0.047 0.000 1.034 154 D HN 0.213 nan 8.370 nan 0.000 0.507 155 C N 1.816 121.173 119.300 0.094 0.000 3.277 155 C HA 0.692 5.151 4.460 -0.000 0.000 0.367 155 C C 0.238 175.221 174.990 -0.012 0.000 1.949 155 C CA -0.854 58.140 59.018 -0.041 0.000 1.428 155 C CB 0.974 28.575 27.740 -0.232 0.000 2.409 155 C HN 0.380 nan 8.230 nan 0.000 0.460 156 E N 2.379 122.510 120.200 -0.115 0.000 2.731 156 E HA 0.482 4.832 4.350 -0.000 0.000 0.220 156 E C -2.283 174.217 176.600 -0.166 0.000 1.087 156 E CA -1.798 54.538 56.400 -0.107 0.000 1.020 156 E CB 0.324 29.971 29.700 -0.089 0.000 1.339 156 E HN 0.606 nan 8.360 nan 0.000 0.444 157 P HA 0.267 nan 4.420 nan 0.000 0.277 157 P C -0.998 176.123 177.300 -0.298 0.000 1.271 157 P CA -0.749 62.151 63.100 -0.334 0.000 0.795 157 P CB 1.263 32.635 31.700 -0.547 0.000 1.101 158 L N 0.984 121.942 121.223 -0.442 0.000 2.526 158 L HA 0.547 4.887 4.340 -0.000 0.000 0.263 158 L C -1.847 174.834 176.870 -0.315 0.000 0.943 158 L CA -0.951 53.745 54.840 -0.240 0.000 0.859 158 L CB 1.575 43.560 42.059 -0.124 0.000 1.313 158 L HN 0.230 nan 8.230 nan 0.000 0.406 159 L N 4.288 125.450 121.223 -0.101 0.000 2.329 159 L HA 0.755 5.095 4.340 -0.000 0.000 0.279 159 L C -1.083 175.881 176.870 0.157 0.000 1.014 159 L CA -0.106 54.759 54.840 0.042 0.000 0.814 159 L CB 1.612 43.861 42.059 0.317 0.000 1.257 159 L HN 0.716 nan 8.230 nan 0.000 0.424 160 R N 4.880 125.520 120.500 0.234 0.000 2.451 160 R HA 0.394 4.734 4.340 -0.000 0.000 0.307 160 R C -1.644 174.853 176.300 0.328 0.000 0.965 160 R CA -0.502 55.735 56.100 0.229 0.000 0.865 160 R CB 1.817 32.263 30.300 0.243 0.000 1.174 160 R HN 0.717 nan 8.270 nan 0.000 0.455 161 F N 3.224 123.295 119.950 0.200 0.000 2.421 161 F HA 0.460 4.987 4.527 -0.000 0.000 0.337 161 F C -0.066 175.827 175.800 0.156 0.000 1.105 161 F CA -0.572 57.584 58.000 0.259 0.000 1.049 161 F CB 0.930 40.192 39.000 0.436 0.000 1.139 161 F HN 0.206 nan 8.300 nan 0.000 0.479 162 R N 4.888 125.085 120.500 -0.504 0.000 2.670 162 R HA 0.290 4.629 4.340 -0.000 0.000 0.289 162 R C -2.046 173.850 176.300 -0.673 0.000 0.965 162 R CA -1.076 54.739 56.100 -0.475 0.000 0.899 162 R CB 2.340 32.481 30.300 -0.264 0.000 1.173 162 R HN 0.667 nan 8.270 nan 0.000 0.456 163 Y N 2.828 122.736 120.300 -0.655 0.000 2.329 163 Y HA 0.392 4.942 4.550 -0.000 0.000 0.328 163 Y C -1.673 173.910 175.900 -0.527 0.000 0.992 163 Y CA -1.684 56.133 58.100 -0.472 0.000 1.151 163 Y CB 0.766 39.039 38.460 -0.312 0.000 1.150 163 Y HN 0.456 nan 8.280 nan 0.000 0.450 164 F N 9.048 128.697 119.950 -0.502 0.000 2.350 164 F HA 0.464 4.991 4.527 -0.000 0.000 0.365 164 F C -1.968 173.374 175.800 -0.763 0.000 1.122 164 F CA -1.971 55.692 58.000 -0.562 0.000 1.139 164 F CB 0.635 39.486 39.000 -0.248 0.000 1.220 164 F HN 0.394 nan 8.300 nan 0.000 0.499 165 P HA 0.096 nan 4.420 nan 0.000 0.302 165 P C -1.105 176.103 177.300 -0.153 0.000 1.307 165 P CA -0.411 62.302 63.100 -0.645 0.000 0.754 165 P CB 0.875 32.151 31.700 -0.707 0.000 1.298 166 Q N -1.383 118.402 119.800 -0.025 0.000 2.272 166 Q HA -0.014 4.326 4.340 -0.000 0.000 0.307 166 Q C -1.335 174.692 176.000 0.046 0.000 1.223 166 Q CA -0.104 55.719 55.803 0.033 0.000 0.696 166 Q CB -1.630 27.125 28.738 0.029 0.000 0.943 166 Q HN 0.427 nan 8.270 nan 0.000 0.330 178 L N 0.767 121.970 121.223 -0.033 0.000 2.461 178 L HA 0.517 4.857 4.340 -0.000 0.000 0.272 178 L C 0.451 177.315 176.870 -0.010 0.000 1.197 178 L CA -0.048 54.777 54.840 -0.024 0.000 0.836 178 L CB 0.743 42.783 42.059 -0.032 0.000 1.105 178 L HN 0.285 nan 8.230 nan 0.000 0.477 179 R N 5.810 126.302 120.500 -0.013 0.000 2.352 179 R HA 0.429 4.769 4.340 -0.000 0.000 0.304 179 R C -0.189 176.091 176.300 -0.032 0.000 1.104 179 R CA -0.696 55.394 56.100 -0.017 0.000 0.991 179 R CB 0.430 30.716 30.300 -0.025 0.000 1.140 179 R HN 0.659 nan 8.270 nan 0.000 0.540 180 M N 1.861 121.450 119.600 -0.019 0.000 2.167 180 M HA 0.436 4.916 4.480 -0.000 0.000 0.300 180 M C 0.897 177.164 176.300 -0.055 0.000 1.171 180 M CA -0.076 55.210 55.300 -0.023 0.000 1.171 180 M CB 0.438 33.040 32.600 0.002 0.000 1.396 180 M HN 0.660 nan 8.290 nan 0.000 0.466 181 A N 2.022 124.823 122.820 -0.033 0.000 2.306 181 A HA 0.753 5.073 4.320 -0.000 0.000 0.330 181 A C -2.203 175.400 177.584 0.032 0.000 1.146 181 A CA -1.387 50.633 52.037 -0.028 0.000 0.827 181 A CB -0.188 18.807 19.000 -0.008 0.000 1.178 181 A HN 0.592 nan 8.150 nan 0.000 0.490 182 P HA 0.184 nan 4.420 nan 0.000 0.267 182 P C -0.966 176.348 177.300 0.024 0.000 1.200 182 P CA 0.634 63.772 63.100 0.063 0.000 0.772 182 P CB 0.298 32.054 31.700 0.093 0.000 0.855 183 H N 0.135 119.028 119.070 -0.295 0.000 2.980 183 H HA 0.382 4.938 4.556 -0.000 0.000 0.367 183 H C -0.779 174.238 175.328 -0.520 0.000 1.206 183 H CA -1.023 54.780 56.048 -0.409 0.000 1.126 183 H CB 0.417 29.915 29.762 -0.440 0.000 1.838 183 H HN 0.432 nan 8.280 nan 0.000 0.552 184 Y N -0.310 119.869 120.300 -0.201 0.000 2.335 184 Y HA 0.487 5.036 4.550 -0.000 0.000 0.323 184 Y C -0.444 175.428 175.900 -0.046 0.000 1.224 184 Y CA -1.065 56.946 58.100 -0.149 0.000 1.241 184 Y CB 0.456 38.955 38.460 0.064 0.000 1.235 184 Y HN 0.386 nan 8.280 nan 0.000 0.492 185 D N 1.832 122.396 120.400 0.274 0.000 2.264 185 D HA 0.225 4.865 4.640 -0.000 0.000 0.249 185 D C -0.616 175.816 176.300 0.220 0.000 1.070 185 D CA -0.396 53.792 54.000 0.315 0.000 0.912 185 D CB 1.440 42.525 40.800 0.475 0.000 1.193 185 D HN 0.527 nan 8.370 nan 0.000 0.427 186 L N 2.762 124.044 121.223 0.099 0.000 2.512 186 L HA 0.242 4.582 4.340 -0.000 0.000 0.247 186 L C -0.195 176.755 176.870 0.134 0.000 1.204 186 L CA 0.188 55.006 54.840 -0.036 0.000 1.153 186 L CB -1.481 40.400 42.059 -0.297 0.000 1.415 186 L HN 0.431 nan 8.230 nan 0.000 0.406 187 S N 0.746 116.552 115.700 0.177 0.000 2.625 187 S HA 0.389 4.859 4.470 -0.000 0.000 0.271 187 S C 0.330 175.007 174.600 0.129 0.000 1.161 187 S CA -0.684 57.625 58.200 0.182 0.000 0.820 187 S CB 1.899 65.263 63.200 0.274 0.000 1.137 187 S HN 0.173 nan 8.310 nan 0.000 0.470 188 M N 1.900 121.552 119.600 0.087 0.000 2.115 188 M HA 0.340 4.820 4.480 -0.000 0.000 0.261 188 M C 0.396 176.777 176.300 0.134 0.000 1.079 188 M CA 2.184 57.552 55.300 0.113 0.000 1.143 188 M CB -0.397 32.272 32.600 0.114 0.000 1.332 188 M HN 1.132 nan 8.290 nan 0.000 0.421 189 V N -3.113 116.875 119.914 0.124 0.000 3.130 189 V HA 0.790 4.910 4.120 -0.000 0.000 0.310 189 V C -0.866 175.278 176.094 0.083 0.000 1.158 189 V CA -0.612 61.749 62.300 0.102 0.000 1.029 189 V CB 1.613 33.488 31.823 0.087 0.000 1.057 189 V HN 0.228 nan 8.190 nan 0.000 0.436 190 T N 3.690 118.253 114.554 0.016 0.000 2.886 190 T HA 0.755 5.104 4.350 -0.000 0.000 0.292 190 T C -1.186 173.395 174.700 -0.199 0.000 1.012 190 T CA -0.268 61.778 62.100 -0.090 0.000 0.982 190 T CB 1.372 70.181 68.868 -0.100 0.000 1.018 190 T HN 0.614 nan 8.240 nan 0.000 0.451 191 L N 4.199 125.314 121.223 -0.180 0.000 2.305 191 L HA 0.552 4.892 4.340 -0.000 0.000 0.284 191 L C -0.576 176.162 176.870 -0.221 0.000 1.013 191 L CA -0.626 54.085 54.840 -0.215 0.000 0.819 191 L CB 1.229 43.196 42.059 -0.153 0.000 1.227 191 L HN 0.531 nan 8.230 nan 0.000 0.417 192 I N 3.109 123.504 120.570 -0.292 0.000 2.354 192 I HA 0.424 4.594 4.170 -0.000 0.000 0.292 192 I C -0.000 176.056 176.117 -0.102 0.000 0.989 192 I CA -0.521 60.653 61.300 -0.210 0.000 1.188 192 I CB 1.363 39.171 38.000 -0.320 0.000 1.342 192 I HN 0.604 nan 8.210 nan 0.000 0.457 193 Q N 5.788 125.595 119.800 0.011 0.000 2.333 193 Q HA 0.544 4.884 4.340 -0.000 0.000 0.267 193 Q C -0.955 175.104 176.000 0.097 0.000 1.012 193 Q CA -0.707 55.144 55.803 0.080 0.000 0.824 193 Q CB 2.814 31.628 28.738 0.127 0.000 1.290 193 Q HN 0.579 nan 8.270 nan 0.000 0.449 194 Q N 0.157 120.013 119.800 0.092 0.000 2.458 194 Q HA 0.664 5.004 4.340 -0.000 0.000 0.282 194 Q C -0.793 175.152 176.000 -0.091 0.000 1.106 194 Q CA -1.062 54.768 55.803 0.045 0.000 0.814 194 Q CB 1.810 30.578 28.738 0.051 0.000 1.425 194 Q HN 0.588 nan 8.270 nan 0.000 0.437 195 T N -1.662 112.819 114.554 -0.120 0.000 2.925 195 T HA 0.689 5.039 4.350 -0.000 0.000 0.285 195 T C -2.448 172.171 174.700 -0.135 0.000 1.021 195 T CA -1.972 59.954 62.100 -0.289 0.000 1.042 195 T CB 1.388 70.158 68.868 -0.162 0.000 1.037 195 T HN 0.409 nan 8.240 nan 0.000 0.481 196 P HA 0.447 nan 4.420 nan 0.000 0.281 196 P C -0.627 176.701 177.300 0.048 0.000 1.281 196 P CA -0.686 62.439 63.100 0.041 0.000 0.811 196 P CB 0.610 32.407 31.700 0.161 0.000 1.154 197 C N -0.157 119.190 119.300 0.078 0.000 2.405 197 C HA 0.502 4.961 4.460 -0.000 0.000 0.365 197 C C 2.173 177.216 174.990 0.088 0.000 1.233 197 C CA 0.075 59.150 59.018 0.096 0.000 2.230 197 C CB 0.286 28.113 27.740 0.144 0.000 2.443 197 C HN 0.698 nan 8.230 nan 0.000 0.556 198 A N 1.776 124.643 122.820 0.078 0.000 2.225 198 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 198 A C 1.357 178.982 177.584 0.067 0.000 1.164 198 A CA 1.788 53.866 52.037 0.067 0.000 0.710 198 A CB -0.784 18.251 19.000 0.059 0.000 0.780 198 A HN 1.027 nan 8.150 nan 0.000 0.473 199 N N -3.905 114.844 118.700 0.081 0.000 2.194 199 N HA 0.380 5.120 4.740 -0.000 0.000 0.231 199 N C 0.849 176.422 175.510 0.105 0.000 1.247 199 N CA 0.526 53.624 53.050 0.081 0.000 0.884 199 N CB 0.660 39.189 38.487 0.071 0.000 1.146 199 N HN 0.341 nan 8.380 nan 0.000 0.516 200 G N 0.843 109.709 108.800 0.111 0.000 2.241 200 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.244 200 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.244 200 G C -0.110 174.864 174.900 0.123 0.000 0.998 200 G CA 0.086 45.247 45.100 0.102 0.000 0.621 200 G HN 0.436 nan 8.290 nan 0.000 0.519 201 F N 2.691 122.652 119.950 0.017 0.000 2.578 201 F HA 0.503 5.029 4.527 -0.000 0.000 0.376 201 F C 0.461 176.265 175.800 0.006 0.000 1.085 201 F CA -0.438 57.567 58.000 0.008 0.000 1.260 201 F CB 0.908 39.904 39.000 -0.006 0.000 1.095 201 F HN 0.111 nan 8.300 nan 0.000 0.573 202 V N 7.065 126.488 119.914 -0.819 0.000 2.394 202 V HA 0.173 4.292 4.120 -0.000 0.000 0.282 202 V C 0.544 175.842 176.094 -1.326 0.000 1.031 202 V CA -0.210 61.621 62.300 -0.781 0.000 0.881 202 V CB 1.134 32.747 31.823 -0.351 0.000 0.982 202 V HN 0.979 nan 8.190 nan 0.000 0.451 203 S N 3.773 118.925 115.700 -0.913 0.000 2.446 203 S HA 0.134 4.604 4.470 -0.000 0.000 0.225 203 S C 0.394 174.816 174.600 -0.296 0.000 1.016 203 S CA 0.301 58.170 58.200 -0.551 0.000 0.943 203 S CB -0.008 63.047 63.200 -0.240 0.000 0.786 203 S HN 0.500 nan 8.310 nan 0.000 0.508 204 L N 2.428 123.493 121.223 -0.263 0.000 2.282 204 L HA 0.428 4.768 4.340 -0.000 0.000 0.288 204 L C -0.573 176.171 176.870 -0.210 0.000 1.033 204 L CA 0.092 54.829 54.840 -0.172 0.000 0.807 204 L CB 1.156 43.164 42.059 -0.085 0.000 1.209 204 L HN 0.104 nan 8.230 nan 0.000 0.423 205 Q N 3.496 123.104 119.800 -0.319 0.000 2.553 205 Q HA 0.935 5.275 4.340 -0.000 0.000 0.293 205 Q C -1.569 174.274 176.000 -0.262 0.000 1.038 205 Q CA -1.204 54.406 55.803 -0.321 0.000 0.777 205 Q CB 2.360 30.782 28.738 -0.527 0.000 1.487 205 Q HN 0.711 nan 8.270 nan 0.000 0.426 206 A N 0.644 123.405 122.820 -0.098 0.000 2.606 206 A HA 0.485 4.805 4.320 -0.000 0.000 0.293 206 A C -1.542 176.151 177.584 0.182 0.000 1.082 206 A CA -0.757 51.291 52.037 0.019 0.000 0.685 206 A CB 1.468 20.513 19.000 0.075 0.000 1.284 206 A HN 0.670 nan 8.150 nan 0.000 0.408 207 E N 0.496 120.828 120.200 0.220 0.000 2.257 207 E HA 0.434 4.784 4.350 -0.000 0.000 0.278 207 E C -1.038 175.659 176.600 0.162 0.000 1.049 207 E CA -0.093 56.462 56.400 0.258 0.000 0.876 207 E CB 1.082 30.916 29.700 0.224 0.000 1.035 207 E HN 0.351 nan 8.360 nan 0.000 0.419 208 V N 2.143 122.146 119.914 0.149 0.000 2.462 208 V HA 0.392 4.511 4.120 -0.000 0.000 0.288 208 V C 0.610 176.756 176.094 0.087 0.000 1.020 208 V CA -0.712 61.656 62.300 0.114 0.000 0.857 208 V CB 1.357 33.251 31.823 0.119 0.000 1.013 208 V HN 0.920 nan 8.190 nan 0.000 0.431 209 G N 3.094 111.936 108.800 0.070 0.000 2.372 209 G HA2 0.141 4.100 3.960 -0.000 0.000 0.297 209 G HA3 0.141 4.100 3.960 -0.000 0.000 0.297 209 G C 1.233 176.154 174.900 0.035 0.000 1.005 209 G CA 0.987 46.116 45.100 0.049 0.000 1.173 209 G HN 2.401 nan 8.290 nan 0.000 0.511 210 G N -2.097 106.720 108.800 0.029 0.000 2.234 210 G HA2 0.251 4.211 3.960 -0.000 0.000 0.235 210 G HA3 0.251 4.211 3.960 -0.000 0.000 0.235 210 G C 0.667 175.547 174.900 -0.033 0.000 0.997 210 G CA 1.188 46.287 45.100 -0.002 0.000 0.623 210 G HN 2.444 nan 8.290 nan 0.000 0.514 211 A N -0.628 122.196 122.820 0.007 0.000 2.486 211 A HA 0.822 5.142 4.320 -0.000 0.000 0.289 211 A C -0.781 176.895 177.584 0.154 0.000 1.176 211 A CA -0.733 51.296 52.037 -0.014 0.000 0.757 211 A CB 0.883 19.892 19.000 0.016 0.000 1.337 211 A HN 0.590 nan 8.150 nan 0.000 0.423 212 F N 1.660 121.649 119.950 0.065 0.000 2.390 212 F HA 0.345 4.872 4.527 -0.000 0.000 0.361 212 F C 0.340 176.171 175.800 0.052 0.000 1.124 212 F CA -0.225 57.817 58.000 0.070 0.000 1.149 212 F CB 1.531 40.593 39.000 0.103 0.000 1.160 212 F HN 0.459 nan 8.300 nan 0.000 0.501 213 T N 2.898 117.582 114.554 0.216 0.000 2.824 213 T HA 0.154 4.504 4.350 -0.000 0.000 0.280 213 T C -0.371 174.370 174.700 0.067 0.000 0.995 213 T CA -0.911 61.266 62.100 0.128 0.000 1.009 213 T CB 1.237 70.175 68.868 0.117 0.000 0.955 213 T HN 0.310 nan 8.240 nan 0.000 0.452 214 D N 1.958 122.387 120.400 0.047 0.000 2.399 214 D HA 0.191 4.831 4.640 -0.000 0.000 0.241 214 D C -0.138 176.181 176.300 0.031 0.000 1.133 214 D CA 0.106 54.106 54.000 0.000 0.000 0.890 214 D CB 0.771 41.568 40.800 -0.005 0.000 1.201 214 D HN 0.367 nan 8.370 nan 0.000 0.432 215 L N 3.626 124.848 121.223 -0.001 0.000 2.488 215 L HA 0.262 4.601 4.340 -0.000 0.000 0.250 215 L C -2.191 174.709 176.870 0.051 0.000 1.280 215 L CA -1.509 53.358 54.840 0.045 0.000 0.929 215 L CB 1.550 43.580 42.059 -0.048 0.000 1.200 215 L HN 0.092 nan 8.230 nan 0.000 0.495 216 P HA -0.020 nan 4.420 nan 0.000 0.279 216 P C -0.784 176.623 177.300 0.179 0.000 1.282 216 P CA -0.407 62.741 63.100 0.080 0.000 0.788 216 P CB 0.729 32.448 31.700 0.032 0.000 1.139 217 Y N 1.212 121.530 120.300 0.030 0.000 2.620 217 Y HA 0.127 4.677 4.550 -0.000 0.000 0.330 217 Y C 0.283 176.189 175.900 0.010 0.000 1.186 217 Y CA 0.190 58.315 58.100 0.042 0.000 1.467 217 Y CB 0.166 38.638 38.460 0.020 0.000 1.262 217 Y HN 0.179 nan 8.280 nan 0.000 0.550 218 R N 7.627 127.908 120.500 -0.365 0.000 2.494 218 R HA 0.376 4.716 4.340 -0.000 0.000 0.305 218 R C -2.858 172.974 176.300 -0.779 0.000 0.959 218 R CA -2.247 53.483 56.100 -0.617 0.000 0.864 218 R CB 1.698 31.662 30.300 -0.559 0.000 1.159 218 R HN 0.521 nan 8.270 nan 0.000 0.446 219 P HA 0.027 nan 4.420 nan 0.000 0.267 219 P C -0.630 176.567 177.300 -0.171 0.000 1.205 219 P CA 0.365 63.206 63.100 -0.432 0.000 0.765 219 P CB 0.439 31.977 31.700 -0.270 0.000 0.828 220 D N -0.774 119.613 120.400 -0.023 0.000 3.079 220 D HA -0.201 4.439 4.640 -0.000 0.000 0.214 220 D C 0.268 176.574 176.300 0.010 0.000 1.145 220 D CA 1.567 55.573 54.000 0.009 0.000 0.958 220 D CB -1.344 39.447 40.800 -0.015 0.000 1.117 220 D HN 0.516 nan 8.370 nan 0.000 0.416 221 A N -0.223 122.605 122.820 0.014 0.000 2.288 221 A HA 0.815 5.135 4.320 -0.000 0.000 0.328 221 A C -0.298 177.366 177.584 0.134 0.000 1.123 221 A CA -0.216 51.864 52.037 0.072 0.000 0.861 221 A CB 2.663 21.695 19.000 0.053 0.000 1.272 221 A HN 0.490 nan 8.150 nan 0.000 0.490 222 V N 1.158 121.156 119.914 0.140 0.000 2.777 222 V HA 0.577 4.697 4.120 -0.000 0.000 0.306 222 V C -1.494 174.561 176.094 -0.064 0.000 1.112 222 V CA -0.692 61.638 62.300 0.049 0.000 0.917 222 V CB 1.619 33.438 31.823 -0.007 0.000 1.018 222 V HN 1.127 nan 8.190 nan 0.000 0.426 223 L N 7.072 128.134 121.223 -0.268 0.000 2.371 223 L HA 0.702 5.041 4.340 -0.000 0.000 0.272 223 L C -0.571 175.914 176.870 -0.641 0.000 1.124 223 L CA 0.473 54.929 54.840 -0.640 0.000 0.816 223 L CB 1.541 43.112 42.059 -0.814 0.000 1.129 223 L HN 0.563 nan 8.230 nan 0.000 0.448 224 V N 5.795 125.228 119.914 -0.803 0.000 2.419 224 V HA 0.341 4.461 4.120 -0.000 0.000 0.287 224 V C -0.574 175.065 176.094 -0.760 0.000 1.017 224 V CA -0.541 61.267 62.300 -0.820 0.000 0.844 224 V CB 0.896 32.069 31.823 -1.083 0.000 1.011 224 V HN 0.473 nan 8.190 nan 0.000 0.429 225 F N 2.644 122.343 119.950 -0.419 0.000 2.412 225 F HA 0.412 4.939 4.527 -0.000 0.000 0.348 225 F C 0.981 176.677 175.800 -0.174 0.000 1.102 225 F CA -0.803 57.023 58.000 -0.289 0.000 1.196 225 F CB 0.476 39.308 39.000 -0.280 0.000 1.144 225 F HN 0.357 nan 8.300 nan 0.000 0.541 226 C N 2.087 121.466 119.300 0.132 0.000 2.604 226 C HA 0.682 5.141 4.460 -0.000 0.000 0.396 226 C C 0.984 176.073 174.990 0.164 0.000 1.282 226 C CA -0.373 58.729 59.018 0.140 0.000 2.292 226 C CB 0.205 28.032 27.740 0.145 0.000 2.633 226 C HN 0.982 nan 8.230 nan 0.000 0.620 227 G N 0.096 108.989 108.800 0.155 0.000 2.685 227 G HA2 0.548 4.508 3.960 -0.000 0.000 0.298 227 G HA3 0.548 4.508 3.960 -0.000 0.000 0.298 227 G C 0.607 175.577 174.900 0.116 0.000 1.277 227 G CA 0.197 45.394 45.100 0.161 0.000 0.986 227 G HN 0.952 nan 8.290 nan 0.000 0.487 228 A N -0.206 122.641 122.820 0.046 0.000 1.940 228 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 228 A C 2.238 179.831 177.584 0.016 0.000 1.176 228 A CA 1.402 53.356 52.037 -0.137 0.000 0.631 228 A CB -0.407 18.308 19.000 -0.474 0.000 0.814 228 A HN 0.484 nan 8.150 nan 0.000 0.446 229 I N -0.166 120.451 120.570 0.078 0.000 2.286 229 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 229 I C 2.905 179.081 176.117 0.098 0.000 1.115 229 I CA 1.287 62.640 61.300 0.088 0.000 1.392 229 I CB -1.704 36.318 38.000 0.037 0.000 1.065 229 I HN 0.375 nan 8.210 nan 0.000 0.418 230 A N 0.924 123.809 122.820 0.109 0.000 1.851 230 A HA -0.230 4.089 4.320 -0.000 0.000 0.216 230 A C 2.454 180.101 177.584 0.105 0.000 1.195 230 A CA 2.728 54.829 52.037 0.105 0.000 0.622 230 A CB -1.258 17.811 19.000 0.115 0.000 0.831 230 A HN 0.391 nan 8.150 nan 0.000 0.444 231 T N 0.728 115.360 114.554 0.130 0.000 2.624 231 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 231 T C 1.826 176.618 174.700 0.153 0.000 1.041 231 T CA 1.726 63.916 62.100 0.150 0.000 1.159 231 T CB -0.562 68.451 68.868 0.242 0.000 0.863 231 T HN 0.352 nan 8.240 nan 0.000 0.434 232 L N 0.261 121.593 121.223 0.180 0.000 1.989 232 L HA -0.098 4.241 4.340 -0.000 0.000 0.211 232 L C 2.740 179.741 176.870 0.218 0.000 1.071 232 L CA 1.257 56.221 54.840 0.206 0.000 0.749 232 L CB -0.706 41.482 42.059 0.215 0.000 0.890 232 L HN 0.161 nan 8.230 nan 0.000 0.431 233 V N -0.052 119.991 119.914 0.215 0.000 2.626 233 V HA -0.188 3.931 4.120 -0.000 0.000 0.252 233 V C 2.287 178.426 176.094 0.074 0.000 1.067 233 V CA 2.101 64.511 62.300 0.183 0.000 1.081 233 V CB -0.344 31.502 31.823 0.037 0.000 0.686 233 V HN 0.713 nan 8.190 nan 0.000 0.468 234 T N -2.144 112.444 114.554 0.056 0.000 3.219 234 T HA 0.267 4.617 4.350 -0.000 0.000 0.249 234 T C 1.275 175.999 174.700 0.039 0.000 1.099 234 T CA 0.441 62.558 62.100 0.029 0.000 0.988 234 T CB -0.265 68.615 68.868 0.020 0.000 0.999 234 T HN 1.208 nan 8.240 nan 0.000 0.550 235 G N 0.888 109.725 108.800 0.062 0.000 2.371 235 G HA2 0.113 4.073 3.960 -0.000 0.000 0.299 235 G HA3 0.113 4.073 3.960 -0.000 0.000 0.299 235 G C 1.068 175.995 174.900 0.044 0.000 1.014 235 G CA 0.183 45.316 45.100 0.055 0.000 1.097 235 G HN 1.757 nan 8.290 nan 0.000 0.512 236 G N -1.219 107.616 108.800 0.057 0.000 2.184 236 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.264 236 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.264 236 G C 0.954 175.871 174.900 0.029 0.000 0.975 236 G CA 1.296 46.422 45.100 0.044 0.000 0.642 236 G HN 0.984 nan 8.290 nan 0.000 0.536 237 Q N -0.883 118.932 119.800 0.024 0.000 2.364 237 Q HA 0.265 4.605 4.340 -0.000 0.000 0.207 237 Q C 0.660 176.662 176.000 0.002 0.000 0.970 237 Q CA 1.175 56.982 55.803 0.007 0.000 0.888 237 Q CB 0.168 28.905 28.738 -0.003 0.000 0.951 237 Q HN 0.487 nan 8.270 nan 0.000 0.469 238 V N 0.957 120.886 119.914 0.024 0.000 2.588 238 V HA 0.239 4.359 4.120 -0.000 0.000 0.304 238 V C -0.668 175.465 176.094 0.065 0.000 1.042 238 V CA -1.040 61.278 62.300 0.030 0.000 0.877 238 V CB 1.792 33.636 31.823 0.035 0.000 0.996 238 V HN -0.028 nan 8.190 nan 0.000 0.425 239 K N 3.535 123.974 120.400 0.065 0.000 2.234 239 K HA 0.682 5.002 4.320 -0.000 0.000 0.282 239 K C -0.017 176.653 176.600 0.118 0.000 1.039 239 K CA -0.093 56.244 56.287 0.084 0.000 0.928 239 K CB 1.301 33.842 32.500 0.068 0.000 1.039 239 K HN 0.865 nan 8.250 nan 0.000 0.470 240 A N 6.770 129.681 122.820 0.151 0.000 2.621 240 A HA 0.348 4.667 4.320 -0.000 0.000 0.329 240 A C -2.280 175.397 177.584 0.156 0.000 1.458 240 A CA -1.665 50.473 52.037 0.169 0.000 1.052 240 A CB -0.278 18.847 19.000 0.208 0.000 1.142 240 A HN 0.676 nan 8.150 nan 0.000 0.523 241 P HA 0.091 nan 4.420 nan 0.000 0.268 241 P C -0.440 176.880 177.300 0.035 0.000 1.204 241 P CA 0.052 63.193 63.100 0.067 0.000 0.768 241 P CB 0.595 32.319 31.700 0.041 0.000 0.842 242 R N 3.078 123.607 120.500 0.048 0.000 2.442 242 R HA 0.214 4.554 4.340 -0.000 0.000 0.291 242 R C 0.804 177.015 176.300 -0.147 0.000 1.069 242 R CA 0.036 56.103 56.100 -0.054 0.000 1.022 242 R CB 0.077 30.415 30.300 0.063 0.000 0.976 242 R HN 0.708 nan 8.270 nan 0.000 0.443 243 H N 0.724 119.571 119.070 -0.372 0.000 2.980 243 H HA 0.431 4.987 4.556 -0.000 0.000 0.367 243 H C -1.093 174.051 175.328 -0.307 0.000 1.206 243 H CA -1.127 54.669 56.048 -0.420 0.000 1.126 243 H CB 1.849 31.162 29.762 -0.747 0.000 1.838 243 H HN 0.865 nan 8.280 nan 0.000 0.552 244 H N -0.622 118.369 119.070 -0.131 0.000 2.928 244 H HA 0.572 5.128 4.556 -0.000 0.000 0.371 244 H C -1.659 173.692 175.328 0.039 0.000 1.186 244 H CA -1.191 54.836 56.048 -0.035 0.000 1.134 244 H CB 2.093 31.804 29.762 -0.086 0.000 1.824 244 H HN 0.490 nan 8.280 nan 0.000 0.554 245 V N 1.970 122.021 119.914 0.228 0.000 2.325 245 V HA 0.754 4.874 4.120 -0.000 0.000 0.280 245 V C -0.032 176.182 176.094 0.200 0.000 1.016 245 V CA -0.109 62.279 62.300 0.147 0.000 0.818 245 V CB -0.200 31.728 31.823 0.176 0.000 1.019 245 V HN 1.194 nan 8.190 nan 0.000 0.434 246 A N 5.889 128.830 122.820 0.202 0.000 2.407 246 A HA 0.820 5.140 4.320 -0.000 0.000 0.248 246 A C 0.686 178.417 177.584 0.245 0.000 1.082 246 A CA 0.402 52.595 52.037 0.261 0.000 0.785 246 A CB 0.733 19.932 19.000 0.332 0.000 1.020 246 A HN 1.778 nan 8.150 nan 0.000 0.489 247 A N 2.744 125.662 122.820 0.164 0.000 2.264 247 A HA 0.753 5.073 4.320 -0.000 0.000 0.304 247 A C -2.291 175.253 177.584 -0.067 0.000 1.100 247 A CA -1.613 50.460 52.037 0.061 0.000 0.839 247 A CB -0.100 18.915 19.000 0.025 0.000 1.121 247 A HN 0.707 nan 8.150 nan 0.000 0.496 248 P HA 0.286 nan 4.420 nan 0.000 0.279 248 P C -0.447 176.664 177.300 -0.314 0.000 1.239 248 P CA -0.356 62.328 63.100 -0.693 0.000 0.789 248 P CB 0.608 31.854 31.700 -0.757 0.000 0.933 249 R N 1.624 121.967 120.500 -0.262 0.000 2.756 249 R HA 0.030 4.370 4.340 -0.000 0.000 0.264 249 R C 1.893 178.118 176.300 -0.124 0.000 1.026 249 R CA -0.053 55.965 56.100 -0.136 0.000 1.121 249 R CB 0.312 30.558 30.300 -0.090 0.000 0.999 249 R HN 0.371 nan 8.270 nan 0.000 0.449 250 R N 1.747 122.200 120.500 -0.078 0.000 2.341 250 R HA -0.134 4.206 4.340 -0.000 0.000 0.213 250 R C 0.717 176.983 176.300 -0.057 0.000 1.082 250 R CA 1.223 57.286 56.100 -0.062 0.000 1.017 250 R CB -0.171 30.104 30.300 -0.041 0.000 0.860 250 R HN 0.715 nan 8.270 nan 0.000 0.473 251 D N -0.515 119.846 120.400 -0.064 0.000 2.392 251 D HA -0.086 4.554 4.640 -0.000 0.000 0.206 251 D C 0.947 177.206 176.300 -0.068 0.000 1.046 251 D CA 0.186 54.154 54.000 -0.053 0.000 0.865 251 D CB 0.013 40.791 40.800 -0.037 0.000 0.969 251 D HN 0.153 nan 8.370 nan 0.000 0.509 252 Q N 0.317 120.047 119.800 -0.116 0.000 2.329 252 Q HA 0.183 4.523 4.340 -0.000 0.000 0.208 252 Q C 1.702 177.613 176.000 -0.148 0.000 0.934 252 Q CA -0.160 55.551 55.803 -0.153 0.000 0.951 252 Q CB 0.507 29.070 28.738 -0.293 0.000 1.017 252 Q HN 0.380 nan 8.270 nan 0.000 0.490 253 I N 0.298 120.808 120.570 -0.100 0.000 2.406 253 I HA -0.044 4.125 4.170 -0.000 0.000 0.249 253 I C 1.141 177.237 176.117 -0.035 0.000 1.122 253 I CA 0.169 61.425 61.300 -0.074 0.000 1.431 253 I CB -0.633 37.338 38.000 -0.049 0.000 1.087 253 I HN 0.063 nan 8.210 nan 0.000 0.424 254 A N 1.046 123.853 122.820 -0.021 0.000 2.520 254 A HA 0.386 4.706 4.320 -0.000 0.000 0.245 254 A C 1.354 178.944 177.584 0.010 0.000 1.072 254 A CA 0.699 52.736 52.037 0.000 0.000 0.761 254 A CB -0.377 18.625 19.000 0.004 0.000 1.004 254 A HN 0.732 nan 8.150 nan 0.000 0.499 255 G N 1.467 110.282 108.800 0.025 0.000 2.225 255 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.264 255 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.264 255 G C 0.623 175.556 174.900 0.054 0.000 1.060 255 G CA 0.993 46.117 45.100 0.041 0.000 0.833 255 G HN 2.199 nan 8.290 nan 0.000 0.498 256 S N -1.673 114.055 115.700 0.046 0.000 2.629 256 S HA 0.560 5.030 4.470 -0.000 0.000 0.236 256 S C 0.866 175.511 174.600 0.075 0.000 1.010 256 S CA 0.987 59.224 58.200 0.063 0.000 0.981 256 S CB 0.683 63.884 63.200 0.002 0.000 0.919 256 S HN 1.342 nan 8.310 nan 0.000 0.514 257 S N 2.967 118.714 115.700 0.080 0.000 2.575 257 S HA 0.265 4.735 4.470 -0.000 0.000 0.295 257 S C 0.205 174.889 174.600 0.139 0.000 1.267 257 S CA -0.245 58.021 58.200 0.111 0.000 1.074 257 S CB -0.061 63.225 63.200 0.143 0.000 0.829 257 S HN 0.801 nan 8.310 nan 0.000 0.497 258 R N 1.877 122.484 120.500 0.178 0.000 2.795 258 R HA 0.729 5.069 4.340 -0.000 0.000 0.268 258 R C -1.293 175.144 176.300 0.228 0.000 1.041 258 R CA -0.924 55.273 56.100 0.162 0.000 0.927 258 R CB 1.073 31.430 30.300 0.096 0.000 1.235 258 R HN 0.589 nan 8.270 nan 0.000 0.463 259 T N -2.182 112.451 114.554 0.133 0.000 2.883 259 T HA 0.574 4.924 4.350 -0.000 0.000 0.301 259 T C -1.087 173.617 174.700 0.006 0.000 1.158 259 T CA -0.733 61.389 62.100 0.036 0.000 1.007 259 T CB 1.927 70.812 68.868 0.029 0.000 1.186 259 T HN 0.631 nan 8.240 nan 0.000 0.499 260 S N 0.532 116.172 115.700 -0.099 0.000 2.540 260 S HA 0.695 5.165 4.470 -0.000 0.000 0.275 260 S C -1.249 173.412 174.600 0.101 0.000 1.123 260 S CA -0.568 57.644 58.200 0.020 0.000 0.907 260 S CB 1.730 64.959 63.200 0.049 0.000 1.081 260 S HN 1.094 nan 8.310 nan 0.000 0.476 261 S N 3.408 119.263 115.700 0.258 0.000 2.596 261 S HA 0.701 5.171 4.470 -0.000 0.000 0.318 261 S C -1.453 173.270 174.600 0.205 0.000 1.097 261 S CA -0.418 58.041 58.200 0.432 0.000 1.080 261 S CB 0.640 64.165 63.200 0.543 0.000 0.991 261 S HN 0.641 nan 8.310 nan 0.000 0.471 262 V N 6.363 126.372 119.914 0.158 0.000 2.419 262 V HA 0.463 4.582 4.120 -0.000 0.000 0.287 262 V C -0.998 175.001 176.094 -0.159 0.000 1.017 262 V CA -0.668 61.581 62.300 -0.084 0.000 0.844 262 V CB 0.972 32.696 31.823 -0.166 0.000 1.011 262 V HN 0.875 nan 8.190 nan 0.000 0.429 263 F N 6.116 125.884 119.950 -0.305 0.000 2.332 263 F HA 0.654 5.181 4.527 -0.000 0.000 0.368 263 F C -0.412 175.219 175.800 -0.281 0.000 1.110 263 F CA -1.070 56.799 58.000 -0.219 0.000 1.087 263 F CB 0.592 39.465 39.000 -0.212 0.000 1.235 263 F HN 0.378 nan 8.300 nan 0.000 0.470 264 F N 6.798 126.591 119.950 -0.262 0.000 2.444 264 F HA 0.262 4.789 4.527 -0.000 0.000 0.360 264 F C -0.062 175.599 175.800 -0.232 0.000 1.106 264 F CA -0.630 57.278 58.000 -0.153 0.000 1.170 264 F CB 0.800 39.724 39.000 -0.127 0.000 1.113 264 F HN 0.274 nan 8.300 nan 0.000 0.521 265 L N 6.278 127.570 121.223 0.116 0.000 2.328 265 L HA 0.363 4.703 4.340 -0.000 0.000 0.280 265 L C -0.227 176.620 176.870 -0.039 0.000 1.111 265 L CA -0.057 54.826 54.840 0.072 0.000 0.909 265 L CB -0.418 41.735 42.059 0.158 0.000 1.277 265 L HN 0.474 nan 8.230 nan 0.000 0.433 266 R N 5.801 126.216 120.500 -0.142 0.000 2.474 266 R HA 0.531 4.871 4.340 -0.000 0.000 0.295 266 R C -2.297 173.706 176.300 -0.496 0.000 0.980 266 R CA -1.824 54.091 56.100 -0.308 0.000 0.934 266 R CB 0.963 31.129 30.300 -0.223 0.000 1.101 266 R HN 0.398 nan 8.270 nan 0.000 0.469 267 P HA -0.024 nan 4.420 nan 0.000 0.275 267 P C -0.770 176.231 177.300 -0.499 0.000 1.270 267 P CA -0.395 62.291 63.100 -0.690 0.000 0.791 267 P CB 0.430 31.695 31.700 -0.726 0.000 1.089 268 N N -0.609 117.934 118.700 -0.262 0.000 2.508 268 N HA 0.078 4.818 4.740 -0.000 0.000 0.264 268 N C 1.517 177.028 175.510 0.002 0.000 1.216 268 N CA 0.004 53.000 53.050 -0.089 0.000 0.943 268 N CB 0.520 39.005 38.487 -0.003 0.000 1.113 268 N HN 0.396 nan 8.380 nan 0.000 0.447 269 A N 1.822 124.699 122.820 0.095 0.000 1.954 269 A HA -0.258 4.061 4.320 -0.000 0.000 0.222 269 A C 1.478 179.234 177.584 0.286 0.000 1.199 269 A CA 2.250 54.429 52.037 0.238 0.000 0.657 269 A CB -0.527 18.580 19.000 0.178 0.000 0.823 269 A HN 0.883 nan 8.150 nan 0.000 0.463 270 D N -1.911 118.616 120.400 0.213 0.000 2.340 270 D HA 0.015 4.654 4.640 -0.000 0.000 0.220 270 D C 0.620 177.066 176.300 0.243 0.000 1.039 270 D CA -0.468 53.650 54.000 0.197 0.000 0.866 270 D CB -0.448 40.432 40.800 0.133 0.000 0.913 270 D HN 0.380 nan 8.370 nan 0.000 0.523 271 F N 2.244 122.311 119.950 0.195 0.000 2.586 271 F HA 0.214 4.741 4.527 -0.000 0.000 0.344 271 F C -0.072 175.921 175.800 0.321 0.000 1.188 271 F CA 0.469 58.620 58.000 0.251 0.000 1.359 271 F CB 0.855 40.011 39.000 0.259 0.000 1.129 271 F HN -0.268 nan 8.300 nan 0.000 0.609 272 T N 5.575 119.569 114.554 -0.933 0.000 2.909 272 T HA 0.631 4.981 4.350 -0.000 0.000 0.299 272 T C -1.624 172.716 174.700 -0.600 0.000 1.073 272 T CA -0.273 61.484 62.100 -0.571 0.000 0.999 272 T CB 1.215 69.909 68.868 -0.290 0.000 1.098 272 T HN 0.522 nan 8.240 nan 0.000 0.477 273 F N -0.291 119.418 119.950 -0.401 0.000 2.604 273 F HA 0.670 5.197 4.527 -0.000 0.000 0.316 273 F C -0.117 175.606 175.800 -0.128 0.000 1.136 273 F CA -1.301 56.571 58.000 -0.214 0.000 0.989 273 F CB 0.758 39.714 39.000 -0.072 0.000 1.258 273 F HN 0.449 nan 8.300 nan 0.000 0.451 274 S N 2.357 118.046 115.700 -0.018 0.000 2.488 274 S HA 0.283 4.753 4.470 -0.000 0.000 0.278 274 S C 0.670 175.264 174.600 -0.010 0.000 1.259 274 S CA -0.270 57.888 58.200 -0.071 0.000 1.061 274 S CB 1.025 64.210 63.200 -0.025 0.000 0.910 274 S HN 0.724 nan 8.310 nan 0.000 0.491 275 V N 5.308 125.163 119.914 -0.098 0.000 2.809 275 V HA -0.003 4.117 4.120 -0.000 0.000 0.256 275 V C -0.377 175.718 176.094 0.002 0.000 1.080 275 V CA 1.004 63.280 62.300 -0.039 0.000 1.102 275 V CB -1.744 30.009 31.823 -0.115 0.000 0.705 275 V HN 0.748 nan 8.190 nan 0.000 0.475 276 P HA -0.115 nan 4.420 nan 0.000 0.218 276 P C 1.898 179.208 177.300 0.016 0.000 1.149 276 P CA 2.100 65.199 63.100 -0.001 0.000 0.817 276 P CB -0.054 31.640 31.700 -0.010 0.000 0.785 277 L N -0.144 121.102 121.223 0.038 0.000 2.109 277 L HA 0.170 4.510 4.340 -0.000 0.000 0.207 277 L C 2.743 179.658 176.870 0.075 0.000 1.086 277 L CA 2.279 57.152 54.840 0.056 0.000 0.760 277 L CB -2.220 39.888 42.059 0.081 0.000 0.910 277 L HN 0.146 nan 8.230 nan 0.000 0.437 278 A N -0.524 122.368 122.820 0.120 0.000 1.835 278 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 278 A C 2.477 180.123 177.584 0.104 0.000 1.199 278 A CA 1.740 53.882 52.037 0.175 0.000 0.615 278 A CB -0.641 18.463 19.000 0.174 0.000 0.838 278 A HN 0.607 nan 8.150 nan 0.000 0.444 279 R N -0.335 120.196 120.500 0.052 0.000 2.159 279 R HA -0.118 4.221 4.340 -0.000 0.000 0.237 279 R C 1.946 178.190 176.300 -0.093 0.000 1.131 279 R CA 1.330 57.431 56.100 0.002 0.000 0.982 279 R CB -0.322 29.989 30.300 0.019 0.000 0.868 279 R HN 0.742 nan 8.270 nan 0.000 0.453 280 E N -0.905 119.248 120.200 -0.078 0.000 2.448 280 E HA -0.195 4.155 4.350 -0.000 0.000 0.203 280 E C -0.003 176.484 176.600 -0.190 0.000 1.046 280 E CA 1.004 57.344 56.400 -0.099 0.000 0.871 280 E CB 0.084 29.753 29.700 -0.053 0.000 0.790 280 E HN 0.473 nan 8.360 nan 0.000 0.545 281 C N -0.705 118.369 119.300 -0.376 0.000 3.115 281 C HA 0.509 4.969 4.460 -0.000 0.000 0.277 281 C C 0.802 175.273 174.990 -0.864 0.000 1.460 281 C CA -0.354 58.306 59.018 -0.597 0.000 1.789 281 C CB -0.379 26.943 27.740 -0.696 0.000 2.674 281 C HN 0.383 nan 8.230 nan 0.000 0.582 282 G N 1.441 109.906 108.800 -0.558 0.000 2.531 282 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.283 282 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.283 282 G C -0.587 174.173 174.900 -0.234 0.000 1.068 282 G CA -0.383 44.533 45.100 -0.306 0.000 1.273 282 G HN 0.600 nan 8.290 nan 0.000 0.532 283 F N 0.634 120.620 119.950 0.060 0.000 2.507 283 F HA 0.287 4.814 4.527 -0.000 0.000 0.328 283 F C 0.577 176.554 175.800 0.295 0.000 1.136 283 F CA -1.257 56.844 58.000 0.170 0.000 0.930 283 F CB 1.866 40.924 39.000 0.097 0.000 1.166 283 F HN 0.200 nan 8.300 nan 0.000 0.436 284 D N 4.590 125.361 120.400 0.619 0.000 2.422 284 D HA 0.095 4.735 4.640 -0.000 0.000 0.263 284 D C -0.866 175.727 176.300 0.488 0.000 1.334 284 D CA 0.379 54.632 54.000 0.422 0.000 1.105 284 D CB 0.518 41.507 40.800 0.315 0.000 1.107 284 D HN 0.132 nan 8.370 nan 0.000 0.522 285 V N 2.803 122.926 119.914 0.349 0.000 2.325 285 V HA 0.108 4.228 4.120 -0.000 0.000 0.280 285 V C 0.467 176.652 176.094 0.152 0.000 1.016 285 V CA -0.787 61.671 62.300 0.264 0.000 0.818 285 V CB 1.513 33.355 31.823 0.031 0.000 1.019 285 V HN 0.288 nan 8.190 nan 0.000 0.434 286 S N 6.312 122.106 115.700 0.156 0.000 3.548 286 S HA 0.524 4.993 4.470 -0.000 0.000 0.195 286 S C -0.322 174.322 174.600 0.073 0.000 1.432 286 S CA -0.200 58.058 58.200 0.097 0.000 1.087 286 S CB -0.442 62.811 63.200 0.088 0.000 1.337 286 S HN 0.406 nan 8.310 nan 0.000 0.505 287 L N 2.297 123.548 121.223 0.046 0.000 2.409 287 L HA 0.632 4.972 4.340 -0.000 0.000 0.255 287 L C -0.848 176.013 176.870 -0.016 0.000 1.027 287 L CA -0.714 54.135 54.840 0.016 0.000 0.834 287 L CB 2.242 44.310 42.059 0.016 0.000 1.426 287 L HN 0.398 nan 8.230 nan 0.000 0.411 288 D N -0.571 119.813 120.400 -0.026 0.000 2.523 288 D HA 0.827 5.467 4.640 -0.000 0.000 0.236 288 D C 0.093 176.361 176.300 -0.053 0.000 1.094 288 D CA -0.185 53.794 54.000 -0.034 0.000 0.942 288 D CB 2.344 43.133 40.800 -0.019 0.000 1.447 288 D HN 0.827 nan 8.370 nan 0.000 0.479 289 G N -1.249 107.518 108.800 -0.055 0.000 2.342 289 G HA2 0.372 4.332 3.960 -0.000 0.000 0.220 289 G HA3 0.372 4.332 3.960 -0.000 0.000 0.220 289 G C 0.313 175.166 174.900 -0.078 0.000 1.243 289 G CA 0.299 45.362 45.100 -0.062 0.000 1.083 289 G HN 0.847 nan 8.290 nan 0.000 0.500 290 E N -0.915 119.233 120.200 -0.086 0.000 3.541 290 E HA 0.563 4.913 4.350 -0.000 0.000 0.521 290 E C 1.926 178.436 176.600 -0.150 0.000 0.390 290 E CA 2.357 58.699 56.400 -0.097 0.000 3.173 290 E CB -1.222 28.428 29.700 -0.084 0.000 2.100 290 E HN 2.257 nan 8.360 nan 0.000 0.407 291 T N -3.160 111.284 114.554 -0.183 0.000 2.771 291 T HA 0.676 5.025 4.350 -0.000 0.000 0.290 291 T C 0.310 174.779 174.700 -0.385 0.000 1.005 291 T CA 0.013 61.933 62.100 -0.301 0.000 0.944 291 T CB 1.121 69.826 68.868 -0.271 0.000 1.147 291 T HN 1.492 nan 8.240 nan 0.000 0.534 292 A N -0.008 122.420 122.820 -0.653 0.000 2.533 292 A HA 0.869 5.189 4.320 -0.000 0.000 0.293 292 A C -0.045 177.208 177.584 -0.552 0.000 1.228 292 A CA -0.462 51.219 52.037 -0.593 0.000 0.689 292 A CB 1.104 19.727 19.000 -0.628 0.000 1.303 292 A HN 1.513 nan 8.150 nan 0.000 0.444 293 T N -3.296 111.171 114.554 -0.145 0.000 2.906 293 T HA 0.522 4.872 4.350 -0.000 0.000 0.295 293 T C 0.506 175.522 174.700 0.526 0.000 1.075 293 T CA -0.064 62.160 62.100 0.206 0.000 1.005 293 T CB 0.981 69.940 68.868 0.152 0.000 1.136 293 T HN 1.098 nan 8.240 nan 0.000 0.498 294 F N 1.385 121.654 119.950 0.531 0.000 2.161 294 F HA -0.096 4.430 4.527 -0.001 0.000 0.300 294 F C 2.536 178.542 175.800 0.343 0.000 1.089 294 F CA 2.132 60.439 58.000 0.513 0.000 1.282 294 F CB -0.091 39.163 39.000 0.423 0.000 1.010 294 F HN 0.739 nan 8.300 nan 0.000 0.485 295 Q N 0.990 121.033 119.800 0.405 0.000 2.020 295 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 295 Q C 1.778 177.856 176.000 0.130 0.000 0.982 295 Q CA 2.410 58.352 55.803 0.233 0.000 0.838 295 Q CB -0.771 28.090 28.738 0.205 0.000 0.899 295 Q HN 0.414 nan 8.270 nan 0.000 0.423 296 D N -0.693 119.805 120.400 0.162 0.000 2.133 296 D HA -0.198 4.441 4.640 -0.000 0.000 0.192 296 D C 1.374 177.786 176.300 0.188 0.000 1.001 296 D CA 1.310 55.394 54.000 0.140 0.000 0.844 296 D CB -0.678 40.195 40.800 0.122 0.000 0.944 296 D HN 0.447 nan 8.370 nan 0.000 0.447 297 W N 1.466 122.755 121.300 -0.017 0.000 2.402 297 W HA 0.159 4.819 4.660 0.000 0.000 0.286 297 W C 1.042 177.461 176.519 -0.166 0.000 1.221 297 W CA 0.048 57.359 57.345 -0.057 0.000 1.257 297 W CB -0.297 29.141 29.460 -0.037 0.000 1.120 297 W HN -0.141 nan 8.180 nan 0.000 0.551 298 I N -0.223 120.237 120.570 -0.184 0.000 2.918 298 I HA 0.592 4.762 4.170 -0.000 0.000 0.316 298 I C 0.647 176.691 176.117 -0.121 0.000 1.001 298 I CA 0.118 61.248 61.300 -0.284 0.000 1.142 298 I CB 1.274 39.018 38.000 -0.426 0.000 1.356 298 I HN -0.038 nan 8.210 nan 0.000 0.524 299 G N 0.000 108.732 108.800 -0.113 0.000 5.446 299 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 299 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 299 G CA 0.000 nan 45.100 nan 0.000 0.502 299 G HN 0.000 nan 8.290 nan 0.000 0.925