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 1w2a_1_X 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 FRYFPQVPXX 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 D N 3.394 123.800 120.400 0.010 0.000 2.352 2 D HA 0.269 4.908 4.640 -0.001 0.000 0.245 2 D C 0.437 176.750 176.300 0.021 0.000 1.224 2 D CA 0.748 54.758 54.000 0.017 0.000 0.879 2 D CB 1.005 41.818 40.800 0.021 0.000 1.057 2 D HN 0.471 nan 8.370 nan 0.000 0.491 3 T N -0.307 114.262 114.554 0.025 0.000 3.182 3 T HA 0.162 4.511 4.350 -0.001 0.000 0.277 3 T C 0.604 175.332 174.700 0.046 0.000 1.013 3 T CA -0.406 61.713 62.100 0.032 0.000 0.900 3 T CB -0.277 68.609 68.868 0.031 0.000 1.098 3 T HN 0.293 nan 8.240 nan 0.000 0.543 4 T N 0.201 114.783 114.554 0.047 0.000 2.918 4 T HA 0.677 5.026 4.350 -0.001 0.000 0.283 4 T C -0.186 174.562 174.700 0.080 0.000 1.001 4 T CA -0.714 61.421 62.100 0.058 0.000 1.041 4 T CB 1.662 70.554 68.868 0.040 0.000 1.028 4 T HN 0.059 nan 8.240 nan 0.000 0.511 5 V N 3.883 123.864 119.914 0.111 0.000 2.347 5 V HA 0.405 4.524 4.120 -0.001 0.000 0.280 5 V C -1.779 174.407 176.094 0.153 0.000 1.021 5 V CA -1.675 60.719 62.300 0.158 0.000 0.847 5 V CB 0.754 32.700 31.823 0.205 0.000 0.990 5 V HN 0.874 nan 8.190 nan 0.000 0.444 6 P HA 0.330 nan 4.420 nan 0.000 0.273 6 P C -0.382 176.844 177.300 -0.124 0.000 1.250 6 P CA -0.133 62.906 63.100 -0.103 0.000 0.793 6 P CB 0.747 32.316 31.700 -0.219 0.000 1.011 7 T N 0.817 115.119 114.554 -0.421 0.000 2.863 7 T HA 0.642 4.992 4.350 -0.001 0.000 0.285 7 T C -0.731 173.570 174.700 -0.665 0.000 1.009 7 T CA 0.000 61.928 62.100 -0.288 0.000 0.989 7 T CB 0.433 69.203 68.868 -0.164 0.000 1.004 7 T HN 0.170 nan 8.240 nan 0.000 0.455 8 F N 0.521 120.491 119.950 0.033 0.000 2.599 8 F HA 0.617 5.144 4.527 -0.001 0.000 0.311 8 F C 0.455 176.200 175.800 -0.091 0.000 1.076 8 F CA -1.065 56.864 58.000 -0.120 0.000 0.937 8 F CB 1.935 40.811 39.000 -0.206 0.000 1.282 8 F HN 0.427 nan 8.300 nan 0.000 0.460 9 S N 1.818 117.547 115.700 0.048 0.000 2.475 9 S HA 0.282 4.751 4.470 -0.001 0.000 0.281 9 S C 0.791 175.374 174.600 -0.029 0.000 1.198 9 S CA -0.600 57.604 58.200 0.007 0.000 1.063 9 S CB 0.715 63.903 63.200 -0.020 0.000 0.972 9 S HN 0.704 nan 8.310 nan 0.000 0.486 10 L N 6.603 127.809 121.223 -0.027 0.000 2.046 10 L HA 0.098 4.437 4.340 -0.001 0.000 0.208 10 L C 2.425 179.242 176.870 -0.087 0.000 1.077 10 L CA 2.561 57.355 54.840 -0.077 0.000 0.747 10 L CB -1.179 40.856 42.059 -0.039 0.000 0.896 10 L HN 0.856 nan 8.230 nan 0.000 0.432 11 A N -0.719 122.069 122.820 -0.054 0.000 1.908 11 A HA -0.242 4.078 4.320 -0.001 0.000 0.218 11 A C 2.165 179.721 177.584 -0.047 0.000 1.181 11 A CA 1.915 53.924 52.037 -0.047 0.000 0.627 11 A CB -0.666 18.315 19.000 -0.031 0.000 0.818 11 A HN 0.626 nan 8.150 nan 0.000 0.445 12 E N -0.243 119.935 120.200 -0.037 0.000 2.110 12 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 12 E C 1.956 178.529 176.600 -0.044 0.000 0.988 12 E CA 1.132 57.526 56.400 -0.010 0.000 0.804 12 E CB -0.309 29.411 29.700 0.034 0.000 0.745 12 E HN 0.642 nan 8.360 nan 0.000 0.458 13 L N 0.774 121.914 121.223 -0.138 0.000 2.046 13 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 13 L C 2.503 179.269 176.870 -0.174 0.000 1.077 13 L CA 1.250 55.939 54.840 -0.251 0.000 0.747 13 L CB -0.325 41.414 42.059 -0.533 0.000 0.896 13 L HN 0.129 nan 8.230 nan 0.000 0.432 14 Q N -0.592 119.129 119.800 -0.133 0.000 2.224 14 Q HA -0.236 4.103 4.340 -0.001 0.000 0.203 14 Q C 1.921 177.886 176.000 -0.058 0.000 0.970 14 Q CA 0.993 56.743 55.803 -0.088 0.000 0.865 14 Q CB -0.013 28.683 28.738 -0.071 0.000 0.922 14 Q HN 0.486 nan 8.270 nan 0.000 0.445 15 Q N -0.755 119.015 119.800 -0.049 0.000 2.415 15 Q HA 0.016 4.355 4.340 -0.001 0.000 0.206 15 Q C 0.566 176.551 176.000 -0.025 0.000 0.946 15 Q CA 0.409 56.194 55.803 -0.029 0.000 0.951 15 Q CB 0.217 28.946 28.738 -0.016 0.000 1.026 15 Q HN 0.528 nan 8.270 nan 0.000 0.510 16 G N 0.424 109.202 108.800 -0.037 0.000 2.184 16 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.264 16 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.264 16 G C 0.095 174.985 174.900 -0.017 0.000 0.975 16 G CA 0.247 45.330 45.100 -0.029 0.000 0.642 16 G HN 0.329 nan 8.290 nan 0.000 0.536 17 L N -0.918 120.311 121.223 0.009 0.000 2.436 17 L HA 0.470 4.810 4.340 -0.001 0.000 0.265 17 L C 1.527 178.469 176.870 0.120 0.000 1.168 17 L CA 0.026 54.895 54.840 0.048 0.000 0.815 17 L CB 0.354 42.513 42.059 0.168 0.000 1.109 17 L HN 0.423 nan 8.230 nan 0.000 0.462 18 H N -0.259 118.814 119.070 0.006 0.000 2.899 18 H HA -0.202 4.353 4.556 -0.001 0.000 0.282 18 H C 1.256 176.599 175.328 0.024 0.000 1.198 18 H CA 0.836 56.912 56.048 0.047 0.000 1.140 18 H CB -1.383 28.451 29.762 0.120 0.000 1.317 18 H HN 0.622 nan 8.280 nan 0.000 0.375 19 Q N -0.094 119.748 119.800 0.070 0.000 2.112 19 Q HA -0.187 4.152 4.340 -0.001 0.000 0.206 19 Q C 1.629 177.677 176.000 0.080 0.000 0.987 19 Q CA 1.773 57.612 55.803 0.059 0.000 0.858 19 Q CB 0.019 28.771 28.738 0.025 0.000 0.905 19 Q HN 0.551 nan 8.270 nan 0.000 0.420 20 D N 0.077 120.518 120.400 0.068 0.000 2.123 20 D HA -0.125 4.514 4.640 -0.001 0.000 0.200 20 D C 1.620 177.970 176.300 0.083 0.000 0.976 20 D CA 0.832 54.865 54.000 0.056 0.000 0.831 20 D CB 0.002 40.826 40.800 0.040 0.000 0.974 20 D HN 0.274 nan 8.370 nan 0.000 0.469 21 E N -0.657 119.633 120.200 0.150 0.000 2.072 21 E HA -0.146 4.204 4.350 -0.001 0.000 0.190 21 E C 1.917 178.638 176.600 0.201 0.000 0.982 21 E CA 0.319 56.850 56.400 0.219 0.000 0.803 21 E CB -0.053 29.867 29.700 0.367 0.000 0.755 21 E HN 0.122 nan 8.360 nan 0.000 0.453 22 F N 1.748 121.630 119.950 -0.113 0.000 2.134 22 F HA -0.124 4.403 4.527 -0.001 0.000 0.299 22 F C 2.438 178.099 175.800 -0.231 0.000 1.097 22 F CA 1.490 59.230 58.000 -0.434 0.000 1.264 22 F CB -0.168 38.449 39.000 -0.638 0.000 1.001 22 F HN -0.138 nan 8.300 nan 0.000 0.479 23 R N -0.274 120.140 120.500 -0.143 0.000 2.081 23 R HA -0.177 4.163 4.340 -0.001 0.000 0.235 23 R C 2.398 178.609 176.300 -0.149 0.000 1.131 23 R CA 1.431 57.423 56.100 -0.180 0.000 0.960 23 R CB -0.189 30.074 30.300 -0.061 0.000 0.856 23 R HN 0.102 nan 8.270 nan 0.000 0.436 24 R N -0.134 120.326 120.500 -0.066 0.000 2.083 24 R HA -0.169 4.171 4.340 -0.001 0.000 0.237 24 R C 2.504 178.784 176.300 -0.033 0.000 1.137 24 R CA 1.867 57.952 56.100 -0.026 0.000 0.951 24 R CB -0.980 29.335 30.300 0.026 0.000 0.851 24 R HN 0.373 nan 8.270 nan 0.000 0.434 25 C N 0.031 119.311 119.300 -0.033 0.000 2.429 25 C HA -0.024 4.435 4.460 -0.001 0.000 0.277 25 C C 2.354 177.310 174.990 -0.056 0.000 1.262 25 C CA 0.655 59.683 59.018 0.017 0.000 1.733 25 C CB -1.081 26.738 27.740 0.130 0.000 2.010 25 C HN 0.499 nan 8.230 nan 0.000 0.483 26 L N 0.430 121.513 121.223 -0.234 0.000 1.994 26 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 26 L C 3.064 179.881 176.870 -0.089 0.000 1.071 26 L CA 2.048 56.768 54.840 -0.199 0.000 0.745 26 L CB -0.904 40.936 42.059 -0.364 0.000 0.892 26 L HN 0.354 nan 8.230 nan 0.000 0.431 27 R N -0.095 120.351 120.500 -0.089 0.000 2.096 27 R HA -0.166 4.173 4.340 -0.001 0.000 0.235 27 R C 1.376 177.661 176.300 -0.026 0.000 1.127 27 R CA 1.794 57.864 56.100 -0.049 0.000 0.968 27 R CB 0.028 30.300 30.300 -0.047 0.000 0.861 27 R HN 0.391 nan 8.270 nan 0.000 0.440 28 D N -1.201 119.189 120.400 -0.016 0.000 2.388 28 D HA 0.041 4.680 4.640 -0.001 0.000 0.208 28 D C 1.084 177.389 176.300 0.008 0.000 1.035 28 D CA 0.741 54.740 54.000 -0.002 0.000 0.875 28 D CB 0.573 41.377 40.800 0.007 0.000 0.984 28 D HN 0.213 nan 8.370 nan 0.000 0.508 29 K N -0.958 119.455 120.400 0.022 0.000 2.493 29 K HA 0.234 4.553 4.320 -0.001 0.000 0.201 29 K C 1.077 177.697 176.600 0.034 0.000 1.355 29 K CA 0.564 56.871 56.287 0.033 0.000 0.953 29 K CB 1.672 34.216 32.500 0.072 0.000 1.316 29 K HN -0.022 nan 8.250 nan 0.000 0.522 30 G N 3.127 111.962 108.800 0.058 0.000 2.203 30 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.263 30 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.263 30 G C -0.062 174.907 174.900 0.116 0.000 1.012 30 G CA 1.161 46.307 45.100 0.077 0.000 0.749 30 G HN 0.347 nan 8.290 nan 0.000 0.512 31 L N -2.640 118.694 121.223 0.185 0.000 2.518 31 L HA 0.981 5.320 4.340 -0.001 0.000 0.257 31 L C -0.634 176.417 176.870 0.302 0.000 0.980 31 L CA -1.630 53.302 54.840 0.154 0.000 0.837 31 L CB 1.991 44.110 42.059 0.101 0.000 1.410 31 L HN 0.670 nan 8.230 nan 0.000 0.410 32 F N -0.819 119.201 119.950 0.117 0.000 2.744 32 F HA 0.609 5.136 4.527 -0.001 0.000 0.311 32 F C -1.808 174.016 175.800 0.041 0.000 1.144 32 F CA -1.131 56.968 58.000 0.165 0.000 0.938 32 F CB 0.699 39.986 39.000 0.479 0.000 1.292 32 F HN 0.480 nan 8.300 nan 0.000 0.444 33 Y N 1.325 121.769 120.300 0.240 0.000 2.316 33 Y HA 0.700 5.250 4.550 -0.001 0.000 0.324 33 Y C -0.541 175.516 175.900 0.262 0.000 1.267 33 Y CA -0.661 57.502 58.100 0.104 0.000 1.311 33 Y CB 1.636 40.104 38.460 0.014 0.000 1.267 33 Y HN 0.666 nan 8.280 nan 0.000 0.516 34 L N 2.340 123.753 121.223 0.316 0.000 2.470 34 L HA 0.465 4.804 4.340 -0.001 0.000 0.268 34 L C -0.335 176.613 176.870 0.130 0.000 0.964 34 L CA -0.333 54.669 54.840 0.271 0.000 0.839 34 L CB 1.816 44.042 42.059 0.278 0.000 1.276 34 L HN 0.767 nan 8.230 nan 0.000 0.403 35 T N -0.906 113.699 114.554 0.085 0.000 2.937 35 T HA 0.493 4.842 4.350 -0.001 0.000 0.283 35 T C -0.428 174.279 174.700 0.013 0.000 1.012 35 T CA -0.429 61.686 62.100 0.026 0.000 0.997 35 T CB 1.116 69.983 68.868 -0.003 0.000 1.136 35 T HN 0.641 nan 8.240 nan 0.000 0.551 36 D N -0.374 120.023 120.400 -0.006 0.000 2.697 36 D HA -0.152 4.487 4.640 -0.001 0.000 0.238 36 D C 0.800 177.088 176.300 -0.020 0.000 1.152 36 D CA 0.955 54.946 54.000 -0.015 0.000 0.666 36 D CB -1.726 39.064 40.800 -0.017 0.000 1.037 36 D HN 0.912 nan 8.370 nan 0.000 0.423 37 C N -2.520 116.766 119.300 -0.023 0.000 3.240 37 C HA 0.673 5.132 4.460 -0.001 0.000 0.271 37 C C 1.611 176.566 174.990 -0.058 0.000 1.534 37 C CA 0.408 59.405 59.018 -0.036 0.000 1.796 37 C CB 0.032 27.758 27.740 -0.024 0.000 2.892 37 C HN 0.827 nan 8.230 nan 0.000 0.566 38 G N 1.211 109.980 108.800 -0.052 0.000 2.132 38 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.228 38 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.228 38 G C -0.423 174.434 174.900 -0.070 0.000 1.000 38 G CA 0.415 45.477 45.100 -0.062 0.000 0.693 38 G HN 0.651 nan 8.290 nan 0.000 0.515 39 L N 0.294 121.483 121.223 -0.056 0.000 2.354 39 L HA 0.901 5.240 4.340 -0.001 0.000 0.264 39 L C 0.448 177.312 176.870 -0.010 0.000 1.008 39 L CA -0.390 54.424 54.840 -0.044 0.000 0.819 39 L CB 2.576 44.597 42.059 -0.064 0.000 1.339 39 L HN 0.421 nan 8.230 nan 0.000 0.420 40 T N -3.864 110.700 114.554 0.016 0.000 2.883 40 T HA 0.298 4.647 4.350 -0.001 0.000 0.301 40 T C -0.078 174.650 174.700 0.046 0.000 1.158 40 T CA -0.726 61.388 62.100 0.022 0.000 1.007 40 T CB 1.952 70.823 68.868 0.005 0.000 1.186 40 T HN 0.430 nan 8.240 nan 0.000 0.499 41 D N 1.114 121.548 120.400 0.056 0.000 2.144 41 D HA -0.002 4.637 4.640 -0.001 0.000 0.199 41 D C 2.040 178.356 176.300 0.028 0.000 0.984 41 D CA 1.587 55.635 54.000 0.081 0.000 0.834 41 D CB -0.334 40.534 40.800 0.114 0.000 0.955 41 D HN 0.707 nan 8.370 nan 0.000 0.465 42 T N -0.253 114.305 114.554 0.006 0.000 2.777 42 T HA -0.180 4.170 4.350 -0.001 0.000 0.266 42 T C 1.878 176.538 174.700 -0.067 0.000 1.040 42 T CA 1.518 63.602 62.100 -0.026 0.000 1.141 42 T CB -0.264 68.591 68.868 -0.022 0.000 0.868 42 T HN 0.220 nan 8.240 nan 0.000 0.444 43 E N 1.436 121.605 120.200 -0.052 0.000 2.110 43 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 43 E C 2.228 178.689 176.600 -0.231 0.000 0.988 43 E CA 1.048 57.394 56.400 -0.091 0.000 0.804 43 E CB -0.763 28.945 29.700 0.013 0.000 0.745 43 E HN 0.510 nan 8.360 nan 0.000 0.458 44 L N 0.762 121.908 121.223 -0.129 0.000 2.083 44 L HA -0.005 4.335 4.340 -0.001 0.000 0.209 44 L C 2.436 179.157 176.870 -0.249 0.000 1.083 44 L CA 2.147 56.854 54.840 -0.221 0.000 0.752 44 L CB -0.501 41.569 42.059 0.019 0.000 0.899 44 L HN 0.141 nan 8.230 nan 0.000 0.433 45 K N -0.796 119.516 120.400 -0.148 0.000 2.097 45 K HA -0.034 4.285 4.320 -0.001 0.000 0.205 45 K C 2.095 178.595 176.600 -0.165 0.000 1.050 45 K CA 1.393 57.611 56.287 -0.115 0.000 0.938 45 K CB -0.288 32.172 32.500 -0.067 0.000 0.718 45 K HN 0.352 nan 8.250 nan 0.000 0.442 46 S N 1.273 116.843 115.700 -0.217 0.000 2.368 46 S HA -0.082 4.387 4.470 -0.001 0.000 0.224 46 S C 2.209 176.603 174.600 -0.344 0.000 1.029 46 S CA 1.116 59.178 58.200 -0.230 0.000 0.988 46 S CB -0.167 62.902 63.200 -0.218 0.000 0.838 46 S HN 0.419 nan 8.310 nan 0.000 0.462 47 A N 1.981 124.430 122.820 -0.618 0.000 1.902 47 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 47 A C 2.021 179.314 177.584 -0.485 0.000 1.181 47 A CA 1.943 53.397 52.037 -0.972 0.000 0.623 47 A CB -0.548 17.255 19.000 -1.996 0.000 0.818 47 A HN 0.514 nan 8.150 nan 0.000 0.443 48 K N -0.513 119.641 120.400 -0.409 0.000 2.057 48 K HA -0.204 4.115 4.320 -0.001 0.000 0.207 48 K C 1.327 177.873 176.600 -0.090 0.000 1.049 48 K CA 1.733 57.897 56.287 -0.205 0.000 0.931 48 K CB -0.269 32.235 32.500 0.007 0.000 0.714 48 K HN 0.363 nan 8.250 nan 0.000 0.440 49 D N 0.989 121.338 120.400 -0.084 0.000 2.097 49 D HA -0.164 4.475 4.640 -0.001 0.000 0.195 49 D C 2.092 178.416 176.300 0.041 0.000 0.989 49 D CA 1.033 55.020 54.000 -0.021 0.000 0.827 49 D CB -0.226 40.557 40.800 -0.027 0.000 0.966 49 D HN 0.158 nan 8.370 nan 0.000 0.456 50 L N 0.436 121.681 121.223 0.036 0.000 2.012 50 L HA -0.163 4.177 4.340 -0.001 0.000 0.210 50 L C 2.566 179.602 176.870 0.278 0.000 1.073 50 L CA 0.994 55.916 54.840 0.138 0.000 0.748 50 L CB -0.439 41.664 42.059 0.074 0.000 0.891 50 L HN -0.056 nan 8.230 nan 0.000 0.431 51 V N -0.306 119.754 119.914 0.244 0.000 2.427 51 V HA -0.251 3.868 4.120 -0.001 0.000 0.248 51 V C 2.191 178.498 176.094 0.354 0.000 1.051 51 V CA 1.752 64.263 62.300 0.351 0.000 1.048 51 V CB -0.114 31.773 31.823 0.106 0.000 0.666 51 V HN 0.357 nan 8.190 nan 0.000 0.456 52 I N -0.027 120.648 120.570 0.175 0.000 2.493 52 I HA -0.172 3.998 4.170 -0.001 0.000 0.254 52 I C 2.340 178.612 176.117 0.258 0.000 1.160 52 I CA 1.781 63.154 61.300 0.121 0.000 1.445 52 I CB -0.467 37.462 38.000 -0.119 0.000 1.086 52 I HN 0.430 nan 8.210 nan 0.000 0.433 53 D N 0.865 121.426 120.400 0.267 0.000 2.117 53 D HA -0.213 4.427 4.640 -0.001 0.000 0.198 53 D C 2.072 178.584 176.300 0.354 0.000 0.982 53 D CA 1.168 55.361 54.000 0.321 0.000 0.828 53 D CB 0.103 41.056 40.800 0.255 0.000 0.967 53 D HN 0.235 nan 8.370 nan 0.000 0.464 54 F N 0.613 120.667 119.950 0.174 0.000 2.186 54 F HA -0.102 4.424 4.527 -0.001 0.000 0.299 54 F C 1.988 177.805 175.800 0.027 0.000 1.090 54 F CA 0.835 58.871 58.000 0.061 0.000 1.307 54 F CB -0.690 38.291 39.000 -0.032 0.000 1.019 54 F HN -0.087 nan 8.300 nan 0.000 0.489 55 F N 1.219 121.150 119.950 -0.032 0.000 2.102 55 F HA -0.177 4.349 4.527 -0.001 0.000 0.298 55 F C 2.232 177.918 175.800 -0.190 0.000 1.105 55 F CA 2.148 60.088 58.000 -0.101 0.000 1.239 55 F CB -0.439 38.650 39.000 0.148 0.000 0.991 55 F HN -0.000 nan 8.300 nan 0.000 0.474 56 E N -1.527 118.617 120.200 -0.093 0.000 2.152 56 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 56 E C 1.173 177.384 176.600 -0.649 0.000 0.983 56 E CA 1.181 57.337 56.400 -0.407 0.000 0.818 56 E CB -0.094 29.377 29.700 -0.382 0.000 0.758 56 E HN 0.611 nan 8.360 nan 0.000 0.467 57 H N -1.564 117.401 119.070 -0.174 0.000 3.622 57 H HA 0.182 4.737 4.556 -0.001 0.000 0.259 57 H C 0.797 175.991 175.328 -0.222 0.000 1.145 57 H CA 0.218 56.175 56.048 -0.152 0.000 1.178 57 H CB 0.527 30.259 29.762 -0.051 0.000 1.542 57 H HN -0.001 nan 8.280 nan 0.000 0.586 58 G N 2.196 110.787 108.800 -0.348 0.000 2.432 58 G HA2 0.154 4.114 3.960 -0.001 0.000 0.239 58 G HA3 0.154 4.114 3.960 -0.001 0.000 0.239 58 G C 0.738 175.414 174.900 -0.374 0.000 1.291 58 G CA 0.235 45.026 45.100 -0.515 0.000 0.863 58 G HN 0.303 nan 8.290 nan 0.000 0.560 59 S N 1.292 116.872 115.700 -0.200 0.000 2.617 59 S HA 0.127 4.596 4.470 -0.001 0.000 0.255 59 S C 1.160 175.652 174.600 -0.180 0.000 1.318 59 S CA -0.052 58.058 58.200 -0.150 0.000 0.978 59 S CB 1.039 64.195 63.200 -0.074 0.000 0.961 59 S HN 0.616 nan 8.310 nan 0.000 0.582 60 E N 0.834 120.953 120.200 -0.134 0.000 2.072 60 E HA -0.051 4.298 4.350 -0.001 0.000 0.190 60 E C 2.373 178.919 176.600 -0.090 0.000 0.982 60 E CA 1.449 57.773 56.400 -0.126 0.000 0.803 60 E CB -1.003 28.638 29.700 -0.099 0.000 0.755 60 E HN 0.788 nan 8.360 nan 0.000 0.453 61 A N 1.439 124.223 122.820 -0.061 0.000 1.968 61 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 61 A C 2.028 179.604 177.584 -0.013 0.000 1.169 61 A CA 1.242 53.259 52.037 -0.033 0.000 0.638 61 A CB -0.336 18.650 19.000 -0.023 0.000 0.812 61 A HN 0.184 nan 8.150 nan 0.000 0.446 62 E N 0.003 120.200 120.200 -0.005 0.000 2.047 62 E HA -0.179 4.170 4.350 -0.001 0.000 0.191 62 E C 1.986 178.653 176.600 0.112 0.000 0.987 62 E CA 1.343 57.785 56.400 0.070 0.000 0.799 62 E CB -0.163 29.618 29.700 0.136 0.000 0.752 62 E HN 0.555 nan 8.360 nan 0.000 0.449 63 K N 0.562 120.954 120.400 -0.015 0.000 2.103 63 K HA -0.131 4.188 4.320 -0.001 0.000 0.207 63 K C 2.167 178.760 176.600 -0.011 0.000 1.048 63 K CA 1.083 57.329 56.287 -0.068 0.000 0.930 63 K CB -0.014 32.330 32.500 -0.259 0.000 0.716 63 K HN 0.026 nan 8.250 nan 0.000 0.444 64 R N -0.039 120.451 120.500 -0.016 0.000 2.090 64 R HA -0.003 4.337 4.340 -0.001 0.000 0.228 64 R C 2.255 178.564 176.300 0.016 0.000 1.110 64 R CA 1.099 57.197 56.100 -0.002 0.000 0.973 64 R CB -0.244 30.048 30.300 -0.014 0.000 0.869 64 R HN 0.158 nan 8.270 nan 0.000 0.440 65 A N 1.119 123.951 122.820 0.019 0.000 2.119 65 A HA -0.067 4.253 4.320 -0.001 0.000 0.217 65 A C 2.060 179.657 177.584 0.021 0.000 1.153 65 A CA 1.343 53.390 52.037 0.016 0.000 0.692 65 A CB -0.123 18.884 19.000 0.012 0.000 0.799 65 A HN 0.248 nan 8.150 nan 0.000 0.458 66 V N -4.244 115.696 119.914 0.045 0.000 3.528 66 V HA 0.187 4.306 4.120 -0.001 0.000 0.294 66 V C 0.633 176.838 176.094 0.185 0.000 1.404 66 V CA 0.314 62.666 62.300 0.086 0.000 1.065 66 V CB -0.804 31.051 31.823 0.053 0.000 0.904 66 V HN 0.161 nan 8.190 nan 0.000 0.435 67 T N 2.399 117.035 114.554 0.136 0.000 2.928 67 T HA 0.171 4.520 4.350 -0.001 0.000 0.305 67 T C 0.398 175.151 174.700 0.089 0.000 1.035 67 T CA 0.907 63.095 62.100 0.147 0.000 1.145 67 T CB 0.924 69.844 68.868 0.087 0.000 0.963 67 T HN 0.533 nan 8.240 nan 0.000 0.545 68 S N 3.697 119.446 115.700 0.081 0.000 2.537 68 S HA 0.109 4.578 4.470 -0.001 0.000 0.286 68 S C -0.736 173.871 174.600 0.011 0.000 1.299 68 S CA -1.415 56.797 58.200 0.021 0.000 1.067 68 S CB 0.430 63.630 63.200 -0.001 0.000 0.864 68 S HN 0.539 nan 8.310 nan 0.000 0.494 69 P HA 0.008 nan 4.420 nan 0.000 0.210 69 P C 0.193 177.488 177.300 -0.010 0.000 1.192 69 P CA 0.750 63.845 63.100 -0.007 0.000 0.913 69 P CB 0.029 31.721 31.700 -0.015 0.000 0.774 70 V N 1.397 121.300 119.914 -0.019 0.000 2.350 70 V HA 0.241 4.361 4.120 -0.001 0.000 0.285 70 V C -1.739 174.338 176.094 -0.029 0.000 1.014 70 V CA -2.247 60.041 62.300 -0.021 0.000 0.831 70 V CB 1.310 33.120 31.823 -0.022 0.000 1.000 70 V HN -0.085 nan 8.190 nan 0.000 0.433 71 P HA -0.202 nan 4.420 nan 0.000 0.219 71 P C 1.607 178.877 177.300 -0.049 0.000 1.149 71 P CA 2.323 65.403 63.100 -0.032 0.000 0.835 71 P CB -0.022 31.665 31.700 -0.022 0.000 0.778 72 T N -2.680 111.846 114.554 -0.047 0.000 2.580 72 T HA -0.189 4.161 4.350 -0.001 0.000 0.265 72 T C 1.318 175.979 174.700 -0.065 0.000 1.063 72 T CA 1.783 63.849 62.100 -0.057 0.000 1.170 72 T CB -1.551 67.288 68.868 -0.047 0.000 0.863 72 T HN 0.125 nan 8.240 nan 0.000 0.418 73 M N 3.748 123.313 119.600 -0.058 0.000 2.227 73 M HA 0.476 4.955 4.480 -0.001 0.000 0.349 73 M C 0.659 176.911 176.300 -0.081 0.000 1.443 73 M CA -0.552 54.708 55.300 -0.066 0.000 1.110 73 M CB -0.795 31.771 32.600 -0.057 0.000 1.773 73 M HN 0.461 nan 8.290 nan 0.000 0.463 74 R N 3.239 123.680 120.500 -0.098 0.000 3.070 74 R HA 0.623 4.963 4.340 -0.001 0.000 0.252 74 R C -1.181 175.022 176.300 -0.161 0.000 1.370 74 R CA -0.355 55.675 56.100 -0.116 0.000 1.482 74 R CB 0.098 30.330 30.300 -0.114 0.000 1.220 74 R HN 0.831 nan 8.270 nan 0.000 0.622 75 R N 0.473 120.867 120.500 -0.178 0.000 2.774 75 R HA 0.594 4.934 4.340 -0.001 0.000 0.272 75 R C -0.000 176.150 176.300 -0.250 0.000 1.000 75 R CA -0.048 55.894 56.100 -0.262 0.000 0.906 75 R CB 2.003 32.169 30.300 -0.223 0.000 1.227 75 R HN 0.664 nan 8.270 nan 0.000 0.468 76 G N 0.966 109.547 108.800 -0.366 0.000 2.645 76 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.239 76 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.239 76 G C -0.764 174.070 174.900 -0.109 0.000 1.331 76 G CA -0.475 44.540 45.100 -0.141 0.000 0.890 76 G HN 0.333 nan 8.290 nan 0.000 0.572 77 F N 0.485 120.517 119.950 0.136 0.000 2.378 77 F HA 0.670 5.196 4.527 -0.001 0.000 0.325 77 F C 1.173 177.037 175.800 0.106 0.000 1.097 77 F CA 0.242 58.358 58.000 0.193 0.000 1.079 77 F CB 2.250 41.389 39.000 0.232 0.000 1.240 77 F HN 0.524 nan 8.300 nan 0.000 0.519 78 T N -0.027 114.703 114.554 0.293 0.000 2.906 78 T HA 0.515 4.864 4.350 -0.001 0.000 0.295 78 T C 0.244 175.062 174.700 0.198 0.000 1.061 78 T CA -0.274 61.941 62.100 0.190 0.000 1.000 78 T CB 1.583 70.520 68.868 0.115 0.000 1.103 78 T HN 0.970 nan 8.240 nan 0.000 0.486 79 G N 1.099 109.972 108.800 0.123 0.000 2.160 79 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.251 79 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.251 79 G C 0.767 175.754 174.900 0.146 0.000 1.008 79 G CA 0.375 45.515 45.100 0.066 0.000 0.724 79 G HN 0.702 nan 8.290 nan 0.000 0.514 80 L N -0.486 120.834 121.223 0.162 0.000 2.376 80 L HA 0.133 4.473 4.340 -0.001 0.000 0.219 80 L C 1.402 178.237 176.870 -0.058 0.000 1.133 80 L CA 0.279 55.188 54.840 0.114 0.000 0.816 80 L CB -0.175 41.888 42.059 0.007 0.000 0.933 80 L HN 0.207 nan 8.230 nan 0.000 0.449 81 E N 1.227 121.402 120.200 -0.041 0.000 3.661 81 E HA -0.122 4.228 4.350 -0.001 0.000 0.262 81 E C -0.219 176.297 176.600 -0.140 0.000 0.817 81 E CA 0.425 56.775 56.400 -0.083 0.000 0.977 81 E CB -0.144 29.519 29.700 -0.062 0.000 0.854 81 E HN 0.199 nan 8.360 nan 0.000 0.566 98 S N 2.063 117.582 115.700 -0.302 0.000 2.543 98 S HA 0.652 5.122 4.470 -0.001 0.000 0.273 98 S C -0.883 173.530 174.600 -0.312 0.000 1.152 98 S CA -0.297 57.587 58.200 -0.526 0.000 0.910 98 S CB 1.647 64.232 63.200 -1.024 0.000 1.105 98 S HN 0.867 nan 8.310 nan 0.000 0.465 99 M N 2.733 122.158 119.600 -0.292 0.000 2.409 99 M HA 0.864 5.344 4.480 -0.001 0.000 0.329 99 M C -0.633 175.692 176.300 0.043 0.000 1.180 99 M CA -0.219 55.073 55.300 -0.014 0.000 1.053 99 M CB 1.403 34.084 32.600 0.134 0.000 1.586 99 M HN 0.738 nan 8.290 nan 0.000 0.461 100 C N 3.191 122.591 119.300 0.167 0.000 2.609 100 C HA 0.766 5.225 4.460 -0.001 0.000 0.313 100 C C -1.932 173.151 174.990 0.155 0.000 1.175 100 C CA -0.358 58.745 59.018 0.141 0.000 1.434 100 C CB 1.311 29.099 27.740 0.080 0.000 2.005 100 C HN 0.879 nan 8.230 nan 0.000 0.471 101 Y N 3.530 123.799 120.300 -0.053 0.000 2.373 101 Y HA 0.691 5.240 4.550 -0.001 0.000 0.336 101 Y C -0.341 175.451 175.900 -0.180 0.000 0.979 101 Y CA -0.179 57.679 58.100 -0.404 0.000 1.080 101 Y CB 1.868 39.888 38.460 -0.734 0.000 1.190 101 Y HN 0.730 nan 8.280 nan 0.000 0.446 102 S N 6.753 121.946 115.700 -0.845 0.000 2.536 102 S HA 0.783 5.253 4.470 -0.001 0.000 0.298 102 S C -0.876 173.288 174.600 -0.727 0.000 1.083 102 S CA -0.870 57.011 58.200 -0.533 0.000 0.995 102 S CB 1.689 64.726 63.200 -0.272 0.000 1.058 102 S HN 0.727 nan 8.310 nan 0.000 0.488 103 M N 1.276 120.676 119.600 -0.333 0.000 2.531 103 M HA 0.631 5.110 4.480 -0.001 0.000 0.286 103 M C 0.077 176.307 176.300 -0.117 0.000 1.232 103 M CA -0.520 54.625 55.300 -0.260 0.000 0.877 103 M CB 2.669 35.236 32.600 -0.054 0.000 1.726 103 M HN 0.869 nan 8.290 nan 0.000 0.463 104 G N -0.420 108.231 108.800 -0.249 0.000 3.222 104 G HA2 0.464 4.423 3.960 -0.001 0.000 0.263 104 G HA3 0.464 4.423 3.960 -0.001 0.000 0.263 104 G C 0.568 175.201 174.900 -0.445 0.000 1.312 104 G CA 0.065 45.049 45.100 -0.193 0.000 0.934 104 G HN 0.700 nan 8.290 nan 0.000 0.577 105 T N -2.639 111.805 114.554 -0.183 0.000 2.962 105 T HA 0.433 4.783 4.350 -0.001 0.000 0.270 105 T C 0.909 175.550 174.700 -0.097 0.000 1.088 105 T CA 1.583 63.607 62.100 -0.126 0.000 1.127 105 T CB -0.125 68.781 68.868 0.064 0.000 0.883 105 T HN 1.437 nan 8.240 nan 0.000 0.493 106 A N 0.242 123.008 122.820 -0.091 0.000 2.529 106 A HA 0.575 4.894 4.320 -0.001 0.000 0.296 106 A C -0.811 176.726 177.584 -0.078 0.000 1.205 106 A CA -0.159 51.848 52.037 -0.050 0.000 0.671 106 A CB 0.430 19.426 19.000 -0.007 0.000 1.301 106 A HN 0.154 nan 8.150 nan 0.000 0.450 107 D N -0.113 120.255 120.400 -0.054 0.000 2.907 107 D HA -0.120 4.519 4.640 -0.001 0.000 0.226 107 D C -0.363 175.847 176.300 -0.151 0.000 1.141 107 D CA 0.973 54.926 54.000 -0.078 0.000 0.779 107 D CB -1.418 39.339 40.800 -0.070 0.000 1.095 107 D HN 0.521 nan 8.370 nan 0.000 0.430 108 N N 0.367 118.947 118.700 -0.201 0.000 2.493 108 N HA 0.448 5.187 4.740 -0.001 0.000 0.275 108 N C 0.454 175.628 175.510 -0.560 0.000 1.186 108 N CA -0.118 52.664 53.050 -0.446 0.000 0.978 108 N CB 1.090 39.234 38.487 -0.572 0.000 1.184 108 N HN 0.188 nan 8.380 nan 0.000 0.487 109 L N 2.147 122.975 121.223 -0.658 0.000 2.319 109 L HA 0.479 4.819 4.340 -0.001 0.000 0.281 109 L C -1.060 175.509 176.870 -0.502 0.000 1.005 109 L CA -0.565 54.023 54.840 -0.419 0.000 0.828 109 L CB 0.425 42.381 42.059 -0.171 0.000 1.227 109 L HN 0.287 nan 8.230 nan 0.000 0.415 110 F N 3.016 122.952 119.950 -0.024 0.000 2.520 110 F HA 0.462 4.988 4.527 -0.001 0.000 0.322 110 F C -1.492 174.095 175.800 -0.356 0.000 1.103 110 F CA -1.920 55.974 58.000 -0.177 0.000 0.926 110 F CB 1.093 40.109 39.000 0.028 0.000 1.154 110 F HN 0.272 nan 8.300 nan 0.000 0.453 111 P HA -0.025 nan 4.420 nan 0.000 0.217 111 P C -0.157 176.997 177.300 -0.243 0.000 1.150 111 P CA 1.036 63.773 63.100 -0.605 0.000 0.832 111 P CB 0.295 31.166 31.700 -1.382 0.000 0.787 112 S N -3.892 111.739 115.700 -0.114 0.000 2.672 112 S HA 0.552 5.021 4.470 -0.001 0.000 0.271 112 S C 1.146 175.781 174.600 0.059 0.000 1.171 112 S CA -0.222 57.982 58.200 0.007 0.000 0.817 112 S CB 0.928 64.144 63.200 0.028 0.000 1.150 112 S HN 0.012 nan 8.310 nan 0.000 0.478 113 G N 0.320 109.142 108.800 0.037 0.000 2.403 113 G HA2 -0.017 3.943 3.960 -0.001 0.000 0.216 113 G HA3 -0.017 3.943 3.960 -0.001 0.000 0.216 113 G C 0.629 175.533 174.900 0.008 0.000 1.154 113 G CA 0.921 46.026 45.100 0.009 0.000 0.784 113 G HN 0.707 nan 8.290 nan 0.000 0.538 114 D N -0.187 120.240 120.400 0.045 0.000 2.162 114 D HA -0.031 4.609 4.640 -0.001 0.000 0.203 114 D C 1.892 178.235 176.300 0.073 0.000 0.967 114 D CA 0.129 54.153 54.000 0.040 0.000 0.840 114 D CB -0.287 40.539 40.800 0.043 0.000 0.972 114 D HN 0.242 nan 8.370 nan 0.000 0.482 115 F N 1.982 121.924 119.950 -0.013 0.000 2.069 115 F HA -0.179 4.347 4.527 -0.001 0.000 0.298 115 F C 2.317 178.105 175.800 -0.021 0.000 1.113 115 F CA 1.719 59.747 58.000 0.046 0.000 1.214 115 F CB -0.147 38.845 39.000 -0.013 0.000 0.978 115 F HN -0.097 nan 8.300 nan 0.000 0.474 116 E N -0.176 120.045 120.200 0.035 0.000 2.130 116 E HA -0.273 4.077 4.350 -0.001 0.000 0.196 116 E C 2.412 178.795 176.600 -0.362 0.000 0.998 116 E CA 1.471 57.478 56.400 -0.656 0.000 0.806 116 E CB -0.117 29.125 29.700 -0.763 0.000 0.738 116 E HN 0.415 nan 8.360 nan 0.000 0.459 117 R N -0.238 120.170 120.500 -0.153 0.000 2.073 117 R HA -0.008 4.332 4.340 -0.001 0.000 0.229 117 R C 2.466 178.730 176.300 -0.061 0.000 1.120 117 R CA 1.272 57.318 56.100 -0.089 0.000 0.967 117 R CB -0.101 30.165 30.300 -0.056 0.000 0.862 117 R HN 0.256 nan 8.270 nan 0.000 0.436 118 I N -1.274 119.250 120.570 -0.076 0.000 2.286 118 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 118 I C 1.600 177.618 176.117 -0.164 0.000 1.104 118 I CA 1.194 62.407 61.300 -0.145 0.000 1.397 118 I CB -0.135 37.735 38.000 -0.217 0.000 1.072 118 I HN 0.247 nan 8.210 nan 0.000 0.417 119 W N 0.590 121.785 121.300 -0.175 0.000 2.518 119 W HA -0.074 4.585 4.660 -0.001 0.000 0.273 119 W C 2.646 179.282 176.519 0.196 0.000 1.247 119 W CA 0.922 58.273 57.345 0.010 0.000 1.288 119 W CB -0.524 28.917 29.460 -0.031 0.000 1.107 119 W HN -0.052 nan 8.180 nan 0.000 0.586 120 T N -0.314 114.387 114.554 0.246 0.000 2.821 120 T HA -0.249 4.100 4.350 -0.001 0.000 0.267 120 T C 1.654 176.486 174.700 0.221 0.000 1.046 120 T CA 1.702 63.932 62.100 0.216 0.000 1.139 120 T CB -0.161 68.738 68.868 0.052 0.000 0.871 120 T HN 0.040 nan 8.240 nan 0.000 0.454 121 Q N 0.083 119.960 119.800 0.129 0.000 2.123 121 Q HA -0.066 4.273 4.340 -0.001 0.000 0.199 121 Q C 1.897 177.964 176.000 0.112 0.000 0.966 121 Q CA 1.352 57.209 55.803 0.090 0.000 0.845 121 Q CB -0.577 28.174 28.738 0.022 0.000 0.907 121 Q HN 0.617 nan 8.270 nan 0.000 0.439 122 Y N -0.173 120.097 120.300 -0.050 0.000 2.200 122 Y HA -0.158 4.392 4.550 -0.001 0.000 0.290 122 Y C 1.821 177.752 175.900 0.053 0.000 1.137 122 Y CA 1.632 59.659 58.100 -0.121 0.000 1.163 122 Y CB -0.606 37.608 38.460 -0.409 0.000 0.988 122 Y HN 0.275 nan 8.280 nan 0.000 0.518 123 F N 0.886 120.879 119.950 0.073 0.000 2.102 123 F HA -0.215 4.311 4.527 -0.001 0.000 0.298 123 F C 2.060 177.913 175.800 0.087 0.000 1.105 123 F CA 2.088 60.169 58.000 0.134 0.000 1.239 123 F CB -0.341 38.851 39.000 0.320 0.000 0.991 123 F HN 0.019 nan 8.300 nan 0.000 0.474 124 D N 0.216 120.828 120.400 0.353 0.000 2.123 124 D HA -0.168 4.471 4.640 -0.001 0.000 0.196 124 D C 2.344 178.635 176.300 -0.016 0.000 0.992 124 D CA 1.107 55.241 54.000 0.223 0.000 0.833 124 D CB -0.385 40.521 40.800 0.177 0.000 0.954 124 D HN 0.312 nan 8.370 nan 0.000 0.455 125 R N 0.309 120.750 120.500 -0.098 0.000 2.092 125 R HA -0.080 4.260 4.340 -0.001 0.000 0.231 125 R C 2.276 178.374 176.300 -0.337 0.000 1.119 125 R CA 0.719 56.709 56.100 -0.184 0.000 0.970 125 R CB -0.406 29.800 30.300 -0.157 0.000 0.864 125 R HN 0.265 nan 8.270 nan 0.000 0.440 126 Q N -0.410 119.076 119.800 -0.523 0.000 2.123 126 Q HA -0.140 4.200 4.340 -0.001 0.000 0.199 126 Q C 1.762 177.080 176.000 -1.136 0.000 0.966 126 Q CA 1.099 56.409 55.803 -0.822 0.000 0.845 126 Q CB -0.171 27.992 28.738 -0.958 0.000 0.907 126 Q HN 0.239 nan 8.270 nan 0.000 0.439 127 Y N 0.410 120.026 120.300 -1.141 0.000 2.181 127 Y HA -0.172 4.377 4.550 -0.001 0.000 0.288 127 Y C 2.090 177.727 175.900 -0.439 0.000 1.146 127 Y CA 1.860 59.469 58.100 -0.818 0.000 1.164 127 Y CB -0.645 37.634 38.460 -0.303 0.000 0.982 127 Y HN 0.093 nan 8.280 nan 0.000 0.515 128 T N 0.874 115.259 114.554 -0.281 0.000 2.737 128 T HA -0.129 4.221 4.350 -0.001 0.000 0.265 128 T C 2.191 176.759 174.700 -0.220 0.000 1.038 128 T CA 1.665 63.609 62.100 -0.261 0.000 1.144 128 T CB -0.804 67.947 68.868 -0.195 0.000 0.866 128 T HN 0.406 nan 8.240 nan 0.000 0.434 129 A N 1.441 124.114 122.820 -0.244 0.000 1.917 129 A HA -0.167 4.153 4.320 -0.001 0.000 0.219 129 A C 2.604 180.080 177.584 -0.179 0.000 1.182 129 A CA 2.270 54.186 52.037 -0.201 0.000 0.633 129 A CB -0.989 17.877 19.000 -0.224 0.000 0.819 129 A HN 0.455 nan 8.150 nan 0.000 0.448 130 S N -0.799 114.753 115.700 -0.247 0.000 2.383 130 S HA -0.122 4.347 4.470 -0.001 0.000 0.227 130 S C 2.045 176.628 174.600 -0.029 0.000 1.026 130 S CA 1.191 59.316 58.200 -0.124 0.000 0.981 130 S CB -0.296 62.847 63.200 -0.096 0.000 0.818 130 S HN 0.601 nan 8.310 nan 0.000 0.472 131 R N 1.118 121.589 120.500 -0.048 0.000 2.096 131 R HA -0.014 4.325 4.340 -0.001 0.000 0.235 131 R C 2.510 178.793 176.300 -0.029 0.000 1.127 131 R CA 1.264 57.341 56.100 -0.038 0.000 0.968 131 R CB -0.439 29.785 30.300 -0.127 0.000 0.861 131 R HN 0.407 nan 8.270 nan 0.000 0.440 132 A N 0.581 123.369 122.820 -0.055 0.000 1.929 132 A HA -0.068 4.251 4.320 -0.001 0.000 0.216 132 A C 2.328 179.911 177.584 -0.001 0.000 1.176 132 A CA 1.022 53.037 52.037 -0.037 0.000 0.628 132 A CB -0.325 18.639 19.000 -0.059 0.000 0.816 132 A HN 0.095 nan 8.150 nan 0.000 0.444 133 V N -0.078 119.847 119.914 0.018 0.000 2.343 133 V HA -0.232 3.887 4.120 -0.001 0.000 0.247 133 V C 3.035 179.209 176.094 0.133 0.000 1.051 133 V CA 1.891 64.245 62.300 0.090 0.000 1.036 133 V CB -1.153 30.735 31.823 0.108 0.000 0.654 133 V HN 0.595 nan 8.190 nan 0.000 0.451 134 A N -0.090 122.793 122.820 0.105 0.000 1.930 134 A HA -0.236 4.084 4.320 -0.001 0.000 0.217 134 A C 2.397 180.058 177.584 0.128 0.000 1.175 134 A CA 1.925 54.041 52.037 0.131 0.000 0.627 134 A CB -0.543 18.527 19.000 0.117 0.000 0.815 134 A HN 0.487 nan 8.150 nan 0.000 0.443 135 R N -0.638 119.916 120.500 0.089 0.000 2.096 135 R HA -0.168 4.171 4.340 -0.001 0.000 0.235 135 R C 2.023 178.364 176.300 0.068 0.000 1.127 135 R CA 1.712 57.855 56.100 0.072 0.000 0.968 135 R CB -0.173 30.148 30.300 0.035 0.000 0.861 135 R HN 0.441 nan 8.270 nan 0.000 0.440 136 E N -0.203 120.035 120.200 0.065 0.000 2.106 136 E HA -0.098 4.251 4.350 -0.001 0.000 0.192 136 E C 1.787 178.495 176.600 0.181 0.000 0.984 136 E CA 1.010 57.447 56.400 0.061 0.000 0.806 136 E CB 0.019 29.692 29.700 -0.046 0.000 0.750 136 E HN 0.150 nan 8.360 nan 0.000 0.458 137 V N 0.428 120.476 119.914 0.223 0.000 2.358 137 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 137 V C 2.314 178.474 176.094 0.110 0.000 1.047 137 V CA 1.490 63.911 62.300 0.201 0.000 1.035 137 V CB -0.440 31.491 31.823 0.180 0.000 0.658 137 V HN 0.270 nan 8.190 nan 0.000 0.452 138 L N -0.324 120.958 121.223 0.099 0.000 2.083 138 L HA -0.165 4.175 4.340 -0.001 0.000 0.209 138 L C 2.705 179.603 176.870 0.046 0.000 1.083 138 L CA 1.717 56.592 54.840 0.059 0.000 0.752 138 L CB -0.629 41.466 42.059 0.060 0.000 0.899 138 L HN 0.241 nan 8.230 nan 0.000 0.433 139 R N 0.456 120.991 120.500 0.057 0.000 2.115 139 R HA -0.108 4.231 4.340 -0.001 0.000 0.226 139 R C 2.214 178.540 176.300 0.044 0.000 1.100 139 R CA 1.224 57.348 56.100 0.040 0.000 0.980 139 R CB -0.116 30.203 30.300 0.031 0.000 0.875 139 R HN 0.337 nan 8.270 nan 0.000 0.445 140 A N 0.139 123.005 122.820 0.076 0.000 2.066 140 A HA -0.069 4.250 4.320 -0.001 0.000 0.218 140 A C 1.690 179.286 177.584 0.019 0.000 1.157 140 A CA 1.521 53.603 52.037 0.076 0.000 0.670 140 A CB -0.242 18.861 19.000 0.171 0.000 0.804 140 A HN 0.527 nan 8.150 nan 0.000 0.453 141 T N -4.092 110.467 114.554 0.008 0.000 3.186 141 T HA 0.425 4.775 4.350 -0.001 0.000 0.257 141 T C 1.075 175.773 174.700 -0.002 0.000 1.029 141 T CA 0.654 62.748 62.100 -0.009 0.000 0.916 141 T CB -0.206 68.653 68.868 -0.015 0.000 1.041 141 T HN 1.508 nan 8.240 nan 0.000 0.562 142 G N 1.619 110.422 108.800 0.005 0.000 2.366 142 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.299 142 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.299 142 G C -0.038 174.861 174.900 -0.001 0.000 1.020 142 G CA 0.356 45.457 45.100 0.003 0.000 1.026 142 G HN 0.660 nan 8.290 nan 0.000 0.512 143 T N -0.315 114.238 114.554 -0.002 0.000 2.797 143 T HA 0.561 4.910 4.350 -0.001 0.000 0.279 143 T C -0.555 174.132 174.700 -0.021 0.000 0.991 143 T CA -0.142 61.950 62.100 -0.014 0.000 0.979 143 T CB 2.155 71.011 68.868 -0.020 0.000 0.943 143 T HN 0.373 nan 8.240 nan 0.000 0.444 144 E N 4.407 124.591 120.200 -0.027 0.000 2.331 144 E HA 0.375 4.725 4.350 -0.001 0.000 0.243 144 E C -2.428 174.142 176.600 -0.050 0.000 0.925 144 E CA -2.044 54.339 56.400 -0.028 0.000 0.760 144 E CB 0.858 30.553 29.700 -0.008 0.000 1.254 144 E HN 0.605 nan 8.360 nan 0.000 0.419 145 P HA 0.212 nan 4.420 nan 0.000 0.271 145 P C -0.450 176.830 177.300 -0.034 0.000 1.233 145 P CA -0.202 62.816 63.100 -0.137 0.000 0.789 145 P CB 0.635 32.090 31.700 -0.407 0.000 0.951 146 D N -0.003 120.400 120.400 0.005 0.000 2.312 146 D HA 0.323 4.962 4.640 -0.001 0.000 0.252 146 D C 1.391 177.732 176.300 0.068 0.000 1.150 146 D CA 0.698 54.715 54.000 0.028 0.000 0.870 146 D CB 0.759 41.569 40.800 0.016 0.000 1.153 146 D HN 0.720 nan 8.370 nan 0.000 0.457 147 G N 1.602 110.439 108.800 0.062 0.000 2.195 147 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.224 147 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.224 147 G C 0.615 175.567 174.900 0.087 0.000 0.990 147 G CA 0.184 45.335 45.100 0.084 0.000 0.639 147 G HN 1.236 nan 8.290 nan 0.000 0.514 148 G N -2.144 106.700 108.800 0.073 0.000 2.692 148 G HA2 0.167 4.127 3.960 -0.001 0.000 0.686 148 G HA3 0.167 4.127 3.960 -0.001 0.000 0.686 148 G C 0.726 175.693 174.900 0.112 0.000 1.243 148 G CA 0.046 45.190 45.100 0.073 0.000 0.782 148 G HN 1.264 nan 8.290 nan 0.000 0.625 149 V N 1.037 121.009 119.914 0.096 0.000 2.332 149 V HA -0.156 3.964 4.120 -0.001 0.000 0.248 149 V C 2.733 178.937 176.094 0.183 0.000 1.055 149 V CA 2.810 65.196 62.300 0.143 0.000 1.038 149 V CB -0.429 31.451 31.823 0.095 0.000 0.651 149 V HN 0.764 nan 8.190 nan 0.000 0.450 150 E N 0.203 120.473 120.200 0.118 0.000 2.106 150 E HA -0.116 4.234 4.350 -0.001 0.000 0.192 150 E C 2.331 178.997 176.600 0.109 0.000 0.984 150 E CA 1.443 57.897 56.400 0.091 0.000 0.806 150 E CB -0.595 29.137 29.700 0.053 0.000 0.750 150 E HN 0.574 nan 8.360 nan 0.000 0.458 151 A N 0.662 123.563 122.820 0.136 0.000 1.930 151 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 151 A C 2.068 179.763 177.584 0.185 0.000 1.175 151 A CA 1.081 53.203 52.037 0.142 0.000 0.627 151 A CB -0.731 18.355 19.000 0.143 0.000 0.815 151 A HN 0.272 nan 8.150 nan 0.000 0.443 152 F N 0.590 120.580 119.950 0.066 0.000 2.171 152 F HA -0.061 4.466 4.527 -0.001 0.000 0.300 152 F C 1.642 177.458 175.800 0.026 0.000 1.090 152 F CA 1.574 59.606 58.000 0.053 0.000 1.293 152 F CB -0.157 38.873 39.000 0.050 0.000 1.013 152 F HN 0.123 nan 8.300 nan 0.000 0.486 153 L N -0.489 120.719 121.223 -0.025 0.000 2.446 153 L HA 0.030 4.369 4.340 -0.001 0.000 0.219 153 L C 0.119 176.983 176.870 -0.011 0.000 1.116 153 L CA 0.282 55.057 54.840 -0.108 0.000 0.844 153 L CB -0.571 41.495 42.059 0.012 0.000 0.970 153 L HN -0.014 nan 8.230 nan 0.000 0.457 154 D N 0.677 121.092 120.400 0.025 0.000 2.393 154 D HA 0.250 4.889 4.640 -0.001 0.000 0.232 154 D C 0.061 176.421 176.300 0.100 0.000 1.192 154 D CA -0.389 53.666 54.000 0.091 0.000 0.882 154 D CB 0.516 41.356 40.800 0.067 0.000 1.038 154 D HN 0.290 nan 8.370 nan 0.000 0.499 155 C N 1.827 121.228 119.300 0.168 0.000 3.922 155 C HA 0.633 5.093 4.460 -0.001 0.000 0.322 155 C C -0.217 174.786 174.990 0.021 0.000 4.831 155 C CA -0.714 58.318 59.018 0.024 0.000 1.558 155 C CB 0.736 28.387 27.740 -0.148 0.000 5.557 155 C HN 0.504 nan 8.230 nan 0.000 0.519 156 E N 1.955 122.116 120.200 -0.065 0.000 3.651 156 E HA 0.345 4.695 4.350 -0.001 0.000 0.220 156 E C -2.630 173.896 176.600 -0.123 0.000 1.222 156 E CA -1.204 55.164 56.400 -0.054 0.000 1.114 156 E CB 1.247 30.947 29.700 0.001 0.000 1.278 156 E HN 0.544 nan 8.360 nan 0.000 0.412 157 P HA 0.222 nan 4.420 nan 0.000 0.276 157 P C -0.754 176.379 177.300 -0.279 0.000 1.252 157 P CA -0.621 62.248 63.100 -0.384 0.000 0.802 157 P CB 1.401 32.679 31.700 -0.704 0.000 1.035 158 L N 1.595 122.571 121.223 -0.412 0.000 2.455 158 L HA 0.621 4.960 4.340 -0.001 0.000 0.264 158 L C -1.809 174.936 176.870 -0.209 0.000 0.968 158 L CA -0.992 53.760 54.840 -0.148 0.000 0.827 158 L CB 1.809 43.832 42.059 -0.060 0.000 1.317 158 L HN 0.212 nan 8.230 nan 0.000 0.407 159 L N 4.294 125.543 121.223 0.043 0.000 2.365 159 L HA 0.801 5.141 4.340 -0.001 0.000 0.273 159 L C -1.082 175.924 176.870 0.228 0.000 1.000 159 L CA -0.273 54.655 54.840 0.147 0.000 0.819 159 L CB 1.628 43.945 42.059 0.431 0.000 1.284 159 L HN 0.844 nan 8.230 nan 0.000 0.418 160 R N 4.275 124.940 120.500 0.274 0.000 2.514 160 R HA 0.540 4.880 4.340 -0.001 0.000 0.296 160 R C -2.188 174.328 176.300 0.360 0.000 1.012 160 R CA -0.456 55.801 56.100 0.262 0.000 0.897 160 R CB 1.189 31.653 30.300 0.273 0.000 1.184 160 R HN 0.623 nan 8.270 nan 0.000 0.440 161 F N 4.311 124.410 119.950 0.248 0.000 2.449 161 F HA 0.578 5.105 4.527 -0.001 0.000 0.342 161 F C -0.821 175.117 175.800 0.231 0.000 1.127 161 F CA -0.558 57.631 58.000 0.316 0.000 0.975 161 F CB 1.154 40.458 39.000 0.506 0.000 1.146 161 F HN 0.402 nan 8.300 nan 0.000 0.444 162 R N 4.758 125.011 120.500 -0.411 0.000 2.589 162 R HA 0.388 4.728 4.340 -0.001 0.000 0.293 162 R C -2.026 173.982 176.300 -0.488 0.000 0.963 162 R CA -1.091 54.818 56.100 -0.319 0.000 0.905 162 R CB 2.200 32.447 30.300 -0.089 0.000 1.144 162 R HN 0.688 nan 8.270 nan 0.000 0.459 163 Y N 2.595 122.597 120.300 -0.497 0.000 2.373 163 Y HA 0.404 4.954 4.550 -0.001 0.000 0.336 163 Y C -1.792 173.867 175.900 -0.402 0.000 0.979 163 Y CA -1.714 56.183 58.100 -0.339 0.000 1.080 163 Y CB 1.020 39.368 38.460 -0.187 0.000 1.190 163 Y HN 0.475 nan 8.280 nan 0.000 0.446 164 F N 9.015 128.711 119.950 -0.424 0.000 2.311 164 F HA 0.420 4.946 4.527 -0.001 0.000 0.371 164 F C -1.749 173.673 175.800 -0.630 0.000 1.083 164 F CA -1.973 55.774 58.000 -0.421 0.000 1.113 164 F CB 1.256 40.186 39.000 -0.117 0.000 1.349 164 F HN 0.396 nan 8.300 nan 0.000 0.470 165 P HA -0.162 nan 4.420 nan 0.000 0.214 165 P C 1.632 178.870 177.300 -0.104 0.000 1.162 165 P CA 0.962 63.763 63.100 -0.499 0.000 0.871 165 P CB 0.348 31.754 31.700 -0.490 0.000 0.783 166 Q N 0.054 119.821 119.800 -0.055 0.000 2.321 166 Q HA -0.215 4.124 4.340 -0.001 0.000 0.235 166 Q C 1.131 177.145 176.000 0.023 0.000 1.087 166 Q CA 2.399 58.203 55.803 0.002 0.000 0.964 166 Q CB -1.448 27.299 28.738 0.015 0.000 1.009 166 Q HN 0.095 nan 8.270 nan 0.000 0.509 167 V N -1.837 118.093 119.914 0.027 0.000 3.665 167 V HA 0.635 4.754 4.120 -0.001 0.000 0.279 167 V C -1.347 174.780 176.094 0.055 0.000 1.000 167 V CA -0.126 62.194 62.300 0.034 0.000 0.935 167 V CB -0.403 31.433 31.823 0.021 0.000 1.240 167 V HN 0.588 nan 8.190 nan 0.000 0.418 178 L N 1.743 122.942 121.223 -0.041 0.000 2.477 178 L HA 0.344 4.684 4.340 -0.001 0.000 0.272 178 L C 0.283 177.112 176.870 -0.068 0.000 1.157 178 L CA 0.350 55.159 54.840 -0.052 0.000 0.889 178 L CB 0.198 42.225 42.059 -0.054 0.000 1.158 178 L HN 0.371 nan 8.230 nan 0.000 0.473 179 R N 6.138 126.591 120.500 -0.080 0.000 2.265 179 R HA 0.561 4.900 4.340 -0.001 0.000 0.314 179 R C 0.207 176.428 176.300 -0.132 0.000 1.053 179 R CA -0.611 55.414 56.100 -0.124 0.000 0.931 179 R CB 0.540 30.753 30.300 -0.145 0.000 1.024 179 R HN 0.682 nan 8.270 nan 0.000 0.457 180 M N 1.540 121.050 119.600 -0.150 0.000 2.471 180 M HA 0.577 5.057 4.480 -0.001 0.000 0.309 180 M C 0.594 176.817 176.300 -0.130 0.000 1.186 180 M CA -0.885 54.345 55.300 -0.117 0.000 1.008 180 M CB 1.789 34.332 32.600 -0.095 0.000 1.551 180 M HN 0.750 nan 8.290 nan 0.000 0.477 181 A N 2.027 124.813 122.820 -0.057 0.000 2.316 181 A HA 0.642 4.962 4.320 -0.001 0.000 0.284 181 A C -2.330 175.309 177.584 0.091 0.000 1.115 181 A CA -1.280 50.760 52.037 0.005 0.000 0.812 181 A CB -0.595 18.414 19.000 0.015 0.000 1.064 181 A HN 0.462 nan 8.150 nan 0.000 0.489 182 P HA 0.192 nan 4.420 nan 0.000 0.265 182 P C -0.589 176.776 177.300 0.109 0.000 1.193 182 P CA 0.588 63.824 63.100 0.226 0.000 0.765 182 P CB 0.321 32.209 31.700 0.314 0.000 0.823 183 H N 1.070 120.024 119.070 -0.194 0.000 2.797 183 H HA 0.474 5.029 4.556 -0.001 0.000 0.362 183 H C -0.698 174.475 175.328 -0.258 0.000 1.183 183 H CA -0.959 54.908 56.048 -0.301 0.000 1.197 183 H CB 0.505 30.060 29.762 -0.346 0.000 1.835 183 H HN 0.413 nan 8.280 nan 0.000 0.567 184 Y N -0.815 119.434 120.300 -0.086 0.000 2.453 184 Y HA 0.514 5.064 4.550 -0.001 0.000 0.326 184 Y C -0.688 175.249 175.900 0.062 0.000 1.186 184 Y CA -1.403 56.681 58.100 -0.026 0.000 1.200 184 Y CB 0.530 39.023 38.460 0.055 0.000 1.247 184 Y HN 0.368 nan 8.280 nan 0.000 0.482 185 D N 1.550 122.196 120.400 0.410 0.000 2.210 185 D HA 0.247 4.886 4.640 -0.001 0.000 0.249 185 D C -0.763 175.683 176.300 0.244 0.000 1.062 185 D CA -0.319 53.898 54.000 0.361 0.000 0.891 185 D CB 1.654 42.729 40.800 0.457 0.000 1.186 185 D HN 0.522 nan 8.370 nan 0.000 0.432 186 L N 2.284 123.571 121.223 0.107 0.000 2.536 186 L HA 0.204 4.543 4.340 -0.001 0.000 0.242 186 L C -0.040 176.877 176.870 0.078 0.000 1.280 186 L CA 0.061 54.894 54.840 -0.011 0.000 1.221 186 L CB -1.150 40.793 42.059 -0.193 0.000 1.449 186 L HN 0.366 nan 8.230 nan 0.000 0.405 187 S N -0.482 115.268 115.700 0.084 0.000 2.588 187 S HA 0.423 4.893 4.470 -0.001 0.000 0.275 187 S C 0.630 175.238 174.600 0.014 0.000 1.130 187 S CA -0.782 57.454 58.200 0.060 0.000 0.855 187 S CB 1.384 64.703 63.200 0.199 0.000 1.116 187 S HN 0.174 nan 8.310 nan 0.000 0.472 188 M N 2.161 121.732 119.600 -0.049 0.000 2.067 188 M HA 0.322 4.801 4.480 -0.001 0.000 0.260 188 M C -0.045 176.292 176.300 0.062 0.000 1.069 188 M CA 1.944 57.248 55.300 0.007 0.000 1.117 188 M CB -0.421 32.158 32.600 -0.036 0.000 1.334 188 M HN 0.615 nan 8.290 nan 0.000 0.407 189 V N -0.504 119.446 119.914 0.059 0.000 3.012 189 V HA 0.473 4.593 4.120 -0.001 0.000 0.307 189 V C -1.018 175.108 176.094 0.052 0.000 1.166 189 V CA -0.743 61.597 62.300 0.066 0.000 0.974 189 V CB 2.508 34.372 31.823 0.069 0.000 1.040 189 V HN 0.327 nan 8.190 nan 0.000 0.428 190 T N 5.076 119.628 114.554 -0.003 0.000 2.848 190 T HA 0.699 5.049 4.350 -0.001 0.000 0.285 190 T C -1.176 173.379 174.700 -0.242 0.000 0.995 190 T CA -0.357 61.670 62.100 -0.121 0.000 0.970 190 T CB 1.413 70.210 68.868 -0.119 0.000 0.976 190 T HN 0.256 nan 8.240 nan 0.000 0.441 191 L N 3.591 124.676 121.223 -0.230 0.000 2.322 191 L HA 0.682 5.022 4.340 -0.001 0.000 0.281 191 L C -0.782 175.926 176.870 -0.270 0.000 1.014 191 L CA -0.365 54.324 54.840 -0.252 0.000 0.815 191 L CB 1.458 43.408 42.059 -0.182 0.000 1.247 191 L HN 0.615 nan 8.230 nan 0.000 0.421 192 I N 2.818 123.209 120.570 -0.298 0.000 2.499 192 I HA 0.426 4.595 4.170 -0.001 0.000 0.288 192 I C -0.661 175.386 176.117 -0.117 0.000 1.048 192 I CA -0.439 60.715 61.300 -0.243 0.000 1.062 192 I CB 1.921 39.677 38.000 -0.408 0.000 1.238 192 I HN 0.512 nan 8.210 nan 0.000 0.426 193 Q N 6.026 125.824 119.800 -0.003 0.000 2.377 193 Q HA 0.608 4.948 4.340 -0.001 0.000 0.271 193 Q C -1.330 174.741 176.000 0.118 0.000 1.077 193 Q CA -0.913 54.941 55.803 0.086 0.000 0.820 193 Q CB 3.061 31.884 28.738 0.142 0.000 1.347 193 Q HN 0.590 nan 8.270 nan 0.000 0.444 194 Q N -0.445 119.450 119.800 0.158 0.000 2.462 194 Q HA 0.614 4.954 4.340 -0.001 0.000 0.285 194 Q C -1.215 174.829 176.000 0.072 0.000 1.035 194 Q CA -0.979 54.898 55.803 0.123 0.000 0.799 194 Q CB 1.853 30.645 28.738 0.090 0.000 1.452 194 Q HN 0.608 nan 8.270 nan 0.000 0.404 195 T N -0.873 113.672 114.554 -0.015 0.000 2.867 195 T HA 0.634 4.984 4.350 -0.001 0.000 0.282 195 T C -2.310 172.298 174.700 -0.153 0.000 1.000 195 T CA -1.737 60.243 62.100 -0.201 0.000 1.042 195 T CB 1.243 70.047 68.868 -0.107 0.000 0.973 195 T HN 0.469 nan 8.240 nan 0.000 0.465 196 P HA 0.290 nan 4.420 nan 0.000 0.274 196 P C -0.443 176.849 177.300 -0.014 0.000 1.246 196 P CA -0.644 62.408 63.100 -0.080 0.000 0.795 196 P CB 0.476 32.142 31.700 -0.057 0.000 1.006 197 C N 1.179 120.503 119.300 0.039 0.000 2.514 197 C HA 0.344 4.804 4.460 -0.001 0.000 0.392 197 C C 2.315 177.346 174.990 0.067 0.000 1.294 197 C CA 0.422 59.489 59.018 0.081 0.000 1.957 197 C CB -0.368 27.465 27.740 0.154 0.000 2.541 197 C HN 0.734 nan 8.230 nan 0.000 0.569 198 A N 3.868 126.724 122.820 0.060 0.000 1.896 198 A HA -0.272 4.047 4.320 -0.001 0.000 0.220 198 A C 1.917 179.536 177.584 0.059 0.000 1.206 198 A CA 2.489 54.557 52.037 0.052 0.000 0.647 198 A CB -0.929 18.100 19.000 0.048 0.000 0.828 198 A HN 0.998 nan 8.150 nan 0.000 0.455 199 N N -1.271 117.472 118.700 0.071 0.000 2.515 199 N HA 0.267 5.007 4.740 -0.001 0.000 0.191 199 N C 0.955 176.526 175.510 0.101 0.000 1.182 199 N CA 0.924 54.018 53.050 0.073 0.000 0.879 199 N CB -0.109 38.413 38.487 0.058 0.000 0.984 199 N HN 0.832 nan 8.380 nan 0.000 0.453 200 G N 0.325 109.189 108.800 0.107 0.000 2.179 200 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.260 200 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.260 200 G C -0.204 174.773 174.900 0.127 0.000 0.977 200 G CA 0.114 45.274 45.100 0.099 0.000 0.641 200 G HN 0.511 nan 8.290 nan 0.000 0.533 201 F N 1.618 121.571 119.950 0.005 0.000 2.443 201 F HA 0.576 5.103 4.527 -0.001 0.000 0.353 201 F C 0.215 176.011 175.800 -0.007 0.000 1.101 201 F CA -0.849 57.147 58.000 -0.006 0.000 1.226 201 F CB 1.345 40.330 39.000 -0.024 0.000 1.140 201 F HN 0.054 nan 8.300 nan 0.000 0.557 202 V N 6.906 126.252 119.914 -0.948 0.000 2.350 202 V HA 0.160 4.279 4.120 -0.001 0.000 0.285 202 V C 0.504 175.952 176.094 -1.076 0.000 1.014 202 V CA 0.150 61.992 62.300 -0.764 0.000 0.831 202 V CB 0.854 32.486 31.823 -0.318 0.000 1.000 202 V HN 0.969 nan 8.190 nan 0.000 0.433 203 S N 4.302 119.470 115.700 -0.887 0.000 2.446 203 S HA 0.143 4.612 4.470 -0.001 0.000 0.225 203 S C 0.534 174.997 174.600 -0.227 0.000 1.016 203 S CA 0.204 58.090 58.200 -0.522 0.000 0.943 203 S CB 0.010 63.053 63.200 -0.261 0.000 0.786 203 S HN 0.462 nan 8.310 nan 0.000 0.508 204 L N 2.472 123.585 121.223 -0.184 0.000 2.265 204 L HA 0.481 4.820 4.340 -0.001 0.000 0.288 204 L C -0.628 176.177 176.870 -0.108 0.000 1.058 204 L CA 0.100 54.893 54.840 -0.078 0.000 0.809 204 L CB 0.941 42.990 42.059 -0.016 0.000 1.179 204 L HN 0.242 nan 8.230 nan 0.000 0.429 205 Q N 3.665 123.350 119.800 -0.191 0.000 2.372 205 Q HA 0.853 5.192 4.340 -0.001 0.000 0.273 205 Q C -1.272 174.668 176.000 -0.100 0.000 1.078 205 Q CA -0.861 54.819 55.803 -0.206 0.000 0.806 205 Q CB 2.299 30.766 28.738 -0.451 0.000 1.332 205 Q HN 0.800 nan 8.270 nan 0.000 0.435 206 A N 0.784 123.651 122.820 0.079 0.000 2.430 206 A HA 0.786 5.105 4.320 -0.001 0.000 0.300 206 A C -0.852 176.853 177.584 0.202 0.000 1.124 206 A CA -0.433 51.670 52.037 0.111 0.000 0.766 206 A CB 1.236 20.195 19.000 -0.069 0.000 1.328 206 A HN 0.741 nan 8.150 nan 0.000 0.424 207 E N 0.038 120.279 120.200 0.069 0.000 2.152 207 E HA 0.530 4.879 4.350 -0.001 0.000 0.285 207 E C -0.878 175.687 176.600 -0.059 0.000 1.043 207 E CA -0.521 55.818 56.400 -0.102 0.000 0.839 207 E CB 0.716 30.289 29.700 -0.213 0.000 1.069 207 E HN 1.093 nan 8.360 nan 0.000 0.399 208 V N 1.573 121.465 119.914 -0.038 0.000 2.443 208 V HA 0.694 4.813 4.120 -0.001 0.000 0.293 208 V C 1.315 177.396 176.094 -0.022 0.000 1.021 208 V CA -0.121 62.169 62.300 -0.017 0.000 0.848 208 V CB 1.213 33.047 31.823 0.018 0.000 0.998 208 V HN 1.547 nan 8.190 nan 0.000 0.424 209 G N 3.279 112.065 108.800 -0.024 0.000 2.356 209 G HA2 0.086 4.045 3.960 -0.001 0.000 0.296 209 G HA3 0.086 4.045 3.960 -0.001 0.000 0.296 209 G C 1.194 176.072 174.900 -0.037 0.000 1.022 209 G CA 0.946 46.033 45.100 -0.022 0.000 0.961 209 G HN 2.388 nan 8.290 nan 0.000 0.510 210 G N -2.644 106.114 108.800 -0.069 0.000 2.194 210 G HA2 0.241 4.200 3.960 -0.001 0.000 0.236 210 G HA3 0.241 4.200 3.960 -0.001 0.000 0.236 210 G C 0.624 175.450 174.900 -0.123 0.000 0.987 210 G CA 1.141 46.187 45.100 -0.090 0.000 0.635 210 G HN 2.311 nan 8.290 nan 0.000 0.520 211 A N -0.543 122.214 122.820 -0.105 0.000 2.350 211 A HA 0.850 5.169 4.320 -0.001 0.000 0.318 211 A C -0.808 176.712 177.584 -0.106 0.000 1.132 211 A CA -0.725 51.263 52.037 -0.082 0.000 0.811 211 A CB 1.018 20.019 19.000 0.002 0.000 1.313 211 A HN 0.609 nan 8.150 nan 0.000 0.454 212 F N 1.130 121.096 119.950 0.027 0.000 2.411 212 F HA 0.460 4.986 4.527 -0.001 0.000 0.355 212 F C 0.694 176.499 175.800 0.009 0.000 1.117 212 F CA 0.159 58.169 58.000 0.017 0.000 1.139 212 F CB 1.615 40.642 39.000 0.045 0.000 1.120 212 F HN 0.421 nan 8.300 nan 0.000 0.493 213 T N 3.530 118.220 114.554 0.226 0.000 2.823 213 T HA 0.248 4.597 4.350 -0.001 0.000 0.279 213 T C -0.582 174.170 174.700 0.087 0.000 0.998 213 T CA -0.842 61.334 62.100 0.126 0.000 0.994 213 T CB 1.059 69.985 68.868 0.097 0.000 0.960 213 T HN 0.244 nan 8.240 nan 0.000 0.448 214 D N 1.905 122.338 120.400 0.056 0.000 2.399 214 D HA 0.230 4.870 4.640 -0.001 0.000 0.241 214 D C -0.191 176.143 176.300 0.056 0.000 1.133 214 D CA 0.078 54.089 54.000 0.018 0.000 0.890 214 D CB 0.712 41.514 40.800 0.002 0.000 1.201 214 D HN 0.340 nan 8.370 nan 0.000 0.432 215 L N 3.810 125.057 121.223 0.040 0.000 2.495 215 L HA 0.275 4.615 4.340 -0.001 0.000 0.248 215 L C -2.208 174.721 176.870 0.097 0.000 1.229 215 L CA -1.527 53.373 54.840 0.100 0.000 0.942 215 L CB 1.525 43.610 42.059 0.044 0.000 1.242 215 L HN 0.112 nan 8.230 nan 0.000 0.484 216 P HA -0.006 nan 4.420 nan 0.000 0.276 216 P C -0.709 176.688 177.300 0.163 0.000 1.261 216 P CA -0.434 62.723 63.100 0.095 0.000 0.800 216 P CB 0.700 32.430 31.700 0.050 0.000 1.066 217 Y N 1.553 121.869 120.300 0.027 0.000 2.721 217 Y HA 0.045 4.595 4.550 -0.001 0.000 0.329 217 Y C 0.522 176.414 175.900 -0.013 0.000 1.211 217 Y CA 0.386 58.502 58.100 0.027 0.000 1.512 217 Y CB 0.152 38.620 38.460 0.013 0.000 1.249 217 Y HN 0.300 nan 8.280 nan 0.000 0.549 218 R N 8.763 128.921 120.500 -0.570 0.000 2.476 218 R HA 0.445 4.785 4.340 -0.001 0.000 0.305 218 R C -2.848 172.967 176.300 -0.808 0.000 0.965 218 R CA -2.367 53.328 56.100 -0.675 0.000 0.867 218 R CB 1.226 31.151 30.300 -0.624 0.000 1.176 218 R HN 0.469 nan 8.270 nan 0.000 0.447 219 P HA -0.108 nan 4.420 nan 0.000 0.260 219 P C -0.878 176.278 177.300 -0.241 0.000 1.172 219 P CA 0.725 63.547 63.100 -0.464 0.000 0.760 219 P CB 0.360 31.917 31.700 -0.239 0.000 0.773 220 D N -0.629 119.698 120.400 -0.121 0.000 2.911 220 D HA -0.187 4.452 4.640 -0.001 0.000 0.227 220 D C 0.033 176.302 176.300 -0.052 0.000 1.164 220 D CA 1.490 55.459 54.000 -0.053 0.000 0.782 220 D CB -1.360 39.413 40.800 -0.045 0.000 1.094 220 D HN 0.604 nan 8.370 nan 0.000 0.425 221 A N -0.035 122.747 122.820 -0.063 0.000 2.371 221 A HA 0.658 4.978 4.320 -0.001 0.000 0.311 221 A C -0.347 177.277 177.584 0.068 0.000 1.068 221 A CA -0.551 51.489 52.037 0.006 0.000 0.744 221 A CB 2.659 21.641 19.000 -0.031 0.000 1.239 221 A HN 0.150 nan 8.150 nan 0.000 0.435 222 V N 3.399 123.354 119.914 0.068 0.000 2.612 222 V HA 0.655 4.774 4.120 -0.001 0.000 0.301 222 V C -0.614 175.462 176.094 -0.029 0.000 1.046 222 V CA -0.703 61.606 62.300 0.015 0.000 0.946 222 V CB 1.414 33.211 31.823 -0.043 0.000 1.003 222 V HN 0.963 nan 8.190 nan 0.000 0.459 223 L N 6.916 128.033 121.223 -0.177 0.000 2.312 223 L HA 0.663 5.003 4.340 -0.001 0.000 0.281 223 L C -0.586 175.960 176.870 -0.540 0.000 1.070 223 L CA 0.350 54.913 54.840 -0.462 0.000 0.805 223 L CB 1.580 43.284 42.059 -0.592 0.000 1.174 223 L HN 0.499 nan 8.230 nan 0.000 0.434 224 V N 5.310 124.837 119.914 -0.646 0.000 2.540 224 V HA 0.503 4.623 4.120 -0.001 0.000 0.302 224 V C -0.753 175.066 176.094 -0.458 0.000 1.035 224 V CA -0.513 61.404 62.300 -0.639 0.000 0.873 224 V CB 1.458 32.767 31.823 -0.857 0.000 0.992 224 V HN 0.484 nan 8.190 nan 0.000 0.428 225 F N 1.971 121.699 119.950 -0.370 0.000 2.469 225 F HA 0.563 5.090 4.527 -0.001 0.000 0.332 225 F C 0.474 176.186 175.800 -0.147 0.000 1.103 225 F CA -1.576 56.262 58.000 -0.271 0.000 0.979 225 F CB 1.344 40.167 39.000 -0.295 0.000 1.137 225 F HN 0.382 nan 8.300 nan 0.000 0.463 226 C N 1.892 121.266 119.300 0.123 0.000 2.536 226 C HA 0.738 5.198 4.460 -0.001 0.000 0.396 226 C C 0.983 176.036 174.990 0.105 0.000 1.279 226 C CA -0.501 58.581 59.018 0.107 0.000 2.148 226 C CB 0.365 28.166 27.740 0.102 0.000 2.584 226 C HN 0.968 nan 8.230 nan 0.000 0.579 227 G N 0.596 109.458 108.800 0.104 0.000 2.820 227 G HA2 0.537 4.497 3.960 -0.001 0.000 0.291 227 G HA3 0.537 4.497 3.960 -0.001 0.000 0.291 227 G C 0.763 175.684 174.900 0.035 0.000 1.323 227 G CA 0.169 45.328 45.100 0.098 0.000 1.055 227 G HN 0.937 nan 8.290 nan 0.000 0.520 228 A N -0.487 122.285 122.820 -0.080 0.000 1.972 228 A HA -0.015 4.305 4.320 -0.001 0.000 0.219 228 A C 2.265 179.844 177.584 -0.009 0.000 1.169 228 A CA 1.211 53.091 52.037 -0.262 0.000 0.635 228 A CB -0.395 18.127 19.000 -0.796 0.000 0.810 228 A HN 0.457 nan 8.150 nan 0.000 0.446 229 I N -0.003 120.582 120.570 0.026 0.000 2.286 229 I HA -0.253 3.916 4.170 -0.001 0.000 0.248 229 I C 2.867 179.035 176.117 0.084 0.000 1.115 229 I CA 1.392 62.722 61.300 0.051 0.000 1.392 229 I CB -1.614 36.346 38.000 -0.067 0.000 1.065 229 I HN 0.376 nan 8.210 nan 0.000 0.418 230 A N 0.533 123.404 122.820 0.084 0.000 1.902 230 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 230 A C 2.441 180.084 177.584 0.098 0.000 1.181 230 A CA 2.300 54.395 52.037 0.096 0.000 0.623 230 A CB -1.028 18.028 19.000 0.093 0.000 0.818 230 A HN 0.398 nan 8.150 nan 0.000 0.443 231 T N 0.763 115.391 114.554 0.124 0.000 2.652 231 T HA -0.137 4.212 4.350 -0.001 0.000 0.267 231 T C 1.844 176.634 174.700 0.149 0.000 1.039 231 T CA 1.572 63.761 62.100 0.148 0.000 1.153 231 T CB -0.463 68.563 68.868 0.264 0.000 0.863 231 T HN 0.363 nan 8.240 nan 0.000 0.428 232 L N 0.480 121.817 121.223 0.191 0.000 2.012 232 L HA -0.077 4.263 4.340 -0.001 0.000 0.210 232 L C 2.724 179.705 176.870 0.184 0.000 1.073 232 L CA 1.081 56.036 54.840 0.191 0.000 0.748 232 L CB -0.748 41.430 42.059 0.198 0.000 0.891 232 L HN 0.142 nan 8.230 nan 0.000 0.431 233 V N 0.075 120.094 119.914 0.175 0.000 2.626 233 V HA -0.192 3.927 4.120 -0.001 0.000 0.252 233 V C 2.330 178.444 176.094 0.032 0.000 1.067 233 V CA 2.167 64.531 62.300 0.106 0.000 1.081 233 V CB -0.328 31.451 31.823 -0.073 0.000 0.686 233 V HN 0.705 nan 8.190 nan 0.000 0.468 234 T N -2.514 112.063 114.554 0.039 0.000 3.188 234 T HA 0.273 4.622 4.350 -0.001 0.000 0.250 234 T C 1.282 175.994 174.700 0.021 0.000 1.077 234 T CA 0.459 62.570 62.100 0.018 0.000 0.967 234 T CB -0.014 68.863 68.868 0.015 0.000 1.006 234 T HN 1.117 nan 8.240 nan 0.000 0.552 235 G N 0.958 109.780 108.800 0.036 0.000 2.371 235 G HA2 0.131 4.090 3.960 -0.001 0.000 0.299 235 G HA3 0.131 4.090 3.960 -0.001 0.000 0.299 235 G C 1.061 175.969 174.900 0.014 0.000 1.014 235 G CA 0.202 45.319 45.100 0.028 0.000 1.097 235 G HN 1.756 nan 8.290 nan 0.000 0.512 236 G N -1.344 107.468 108.800 0.020 0.000 2.179 236 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.260 236 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.260 236 G C 0.965 175.861 174.900 -0.006 0.000 0.977 236 G CA 1.150 46.250 45.100 0.000 0.000 0.641 236 G HN 0.981 nan 8.290 nan 0.000 0.533 237 Q N -0.766 119.032 119.800 -0.003 0.000 2.435 237 Q HA 0.308 4.647 4.340 -0.001 0.000 0.207 237 Q C 0.654 176.640 176.000 -0.024 0.000 0.956 237 Q CA 0.979 56.772 55.803 -0.017 0.000 0.917 237 Q CB 0.692 29.416 28.738 -0.022 0.000 0.997 237 Q HN 0.471 nan 8.270 nan 0.000 0.497 238 V N 1.380 121.291 119.914 -0.004 0.000 2.487 238 V HA 0.214 4.333 4.120 -0.001 0.000 0.298 238 V C -0.306 175.803 176.094 0.025 0.000 1.028 238 V CA -1.023 61.276 62.300 -0.001 0.000 0.860 238 V CB 1.793 33.624 31.823 0.015 0.000 0.991 238 V HN 0.014 nan 8.190 nan 0.000 0.427 239 K N 3.196 123.606 120.400 0.016 0.000 2.270 239 K HA 0.655 4.975 4.320 -0.001 0.000 0.276 239 K C -0.107 176.523 176.600 0.050 0.000 1.023 239 K CA -0.294 56.011 56.287 0.029 0.000 0.955 239 K CB 1.127 33.632 32.500 0.009 0.000 0.975 239 K HN 0.854 nan 8.250 nan 0.000 0.471 240 A N 6.302 129.171 122.820 0.080 0.000 2.273 240 A HA 0.389 4.709 4.320 -0.001 0.000 0.320 240 A C -2.384 175.238 177.584 0.063 0.000 1.358 240 A CA -1.651 50.432 52.037 0.077 0.000 0.910 240 A CB 0.389 19.446 19.000 0.095 0.000 1.159 240 A HN 0.571 nan 8.150 nan 0.000 0.526 241 P HA 0.270 nan 4.420 nan 0.000 0.279 241 P C -0.551 176.745 177.300 -0.006 0.000 1.239 241 P CA -0.293 62.758 63.100 -0.081 0.000 0.789 241 P CB 0.843 32.386 31.700 -0.261 0.000 0.933 242 R N 2.645 123.178 120.500 0.056 0.000 2.490 242 R HA 0.361 4.701 4.340 -0.001 0.000 0.280 242 R C 0.563 176.901 176.300 0.065 0.000 1.077 242 R CA -0.157 55.987 56.100 0.072 0.000 1.065 242 R CB 0.340 30.701 30.300 0.101 0.000 1.003 242 R HN 0.767 nan 8.270 nan 0.000 0.470 243 H N 0.058 119.041 119.070 -0.145 0.000 3.014 243 H HA 0.375 4.930 4.556 -0.001 0.000 0.337 243 H C -1.326 174.010 175.328 0.014 0.000 1.320 243 H CA -1.084 54.892 56.048 -0.119 0.000 1.128 243 H CB 1.501 31.105 29.762 -0.263 0.000 1.862 243 H HN 0.887 nan 8.280 nan 0.000 0.536 244 H N -0.521 118.598 119.070 0.082 0.000 3.016 244 H HA 0.561 5.116 4.556 -0.001 0.000 0.362 244 H C -1.266 174.117 175.328 0.091 0.000 1.233 244 H CA -0.826 55.268 56.048 0.077 0.000 1.124 244 H CB 1.548 31.315 29.762 0.008 0.000 1.850 244 H HN 0.647 nan 8.280 nan 0.000 0.549 245 V N 0.114 120.206 119.914 0.296 0.000 2.435 245 V HA 0.957 5.076 4.120 -0.001 0.000 0.290 245 V C -0.109 176.106 176.094 0.202 0.000 1.030 245 V CA -0.245 62.170 62.300 0.191 0.000 0.881 245 V CB 0.601 32.521 31.823 0.161 0.000 0.983 245 V HN 1.234 nan 8.190 nan 0.000 0.445 246 A N 4.736 127.657 122.820 0.167 0.000 2.317 246 A HA 0.944 5.263 4.320 -0.001 0.000 0.327 246 A C 0.459 178.156 177.584 0.187 0.000 1.178 246 A CA -0.215 51.924 52.037 0.171 0.000 0.817 246 A CB 1.130 20.260 19.000 0.216 0.000 1.189 246 A HN 2.149 nan 8.150 nan 0.000 0.489 247 A N 3.688 126.558 122.820 0.083 0.000 2.386 247 A HA 0.647 4.966 4.320 -0.001 0.000 0.248 247 A C -2.122 175.435 177.584 -0.046 0.000 1.082 247 A CA -1.200 50.844 52.037 0.012 0.000 0.789 247 A CB -0.415 18.574 19.000 -0.018 0.000 1.025 247 A HN 0.665 nan 8.150 nan 0.000 0.490 248 P HA 0.214 nan 4.420 nan 0.000 0.275 248 P C -0.351 176.758 177.300 -0.318 0.000 1.228 248 P CA -0.140 62.544 63.100 -0.692 0.000 0.786 248 P CB 0.640 31.811 31.700 -0.882 0.000 0.927 249 R N 1.042 121.377 120.500 -0.275 0.000 2.652 249 R HA 0.184 4.524 4.340 -0.001 0.000 0.271 249 R C 1.784 177.998 176.300 -0.143 0.000 1.129 249 R CA -0.452 55.559 56.100 -0.149 0.000 1.200 249 R CB 0.187 30.427 30.300 -0.100 0.000 1.146 249 R HN 0.342 nan 8.270 nan 0.000 0.581 250 R N 1.088 121.535 120.500 -0.088 0.000 2.105 250 R HA -0.167 4.173 4.340 -0.001 0.000 0.239 250 R C 1.428 177.686 176.300 -0.071 0.000 1.135 250 R CA 2.381 58.439 56.100 -0.070 0.000 0.967 250 R CB -0.460 29.814 30.300 -0.043 0.000 0.861 250 R HN 0.790 nan 8.270 nan 0.000 0.442 251 D N -0.663 119.697 120.400 -0.067 0.000 2.219 251 D HA -0.181 4.458 4.640 -0.001 0.000 0.205 251 D C 0.636 176.892 176.300 -0.073 0.000 0.970 251 D CA 0.855 54.822 54.000 -0.055 0.000 0.851 251 D CB -0.182 40.596 40.800 -0.036 0.000 0.943 251 D HN 0.441 nan 8.370 nan 0.000 0.488 252 Q N 0.143 119.867 119.800 -0.127 0.000 2.268 252 Q HA 0.288 4.628 4.340 -0.001 0.000 0.289 252 Q C 0.960 176.826 176.000 -0.224 0.000 0.893 252 Q CA -0.225 55.476 55.803 -0.169 0.000 1.057 252 Q CB 0.193 28.795 28.738 -0.228 0.000 1.173 252 Q HN 0.364 nan 8.270 nan 0.000 0.449 253 I N 0.528 121.009 120.570 -0.147 0.000 2.556 253 I HA 0.089 4.258 4.170 -0.001 0.000 0.251 253 I C 1.054 177.131 176.117 -0.067 0.000 1.105 253 I CA -0.035 61.191 61.300 -0.123 0.000 1.436 253 I CB -0.062 37.887 38.000 -0.086 0.000 1.139 253 I HN 0.338 nan 8.210 nan 0.000 0.438 254 A N 1.416 124.211 122.820 -0.042 0.000 2.580 254 A HA 0.259 4.579 4.320 -0.001 0.000 0.244 254 A C 1.326 178.907 177.584 -0.005 0.000 1.045 254 A CA 0.867 52.895 52.037 -0.015 0.000 0.761 254 A CB -0.782 18.213 19.000 -0.009 0.000 0.962 254 A HN 0.808 nan 8.150 nan 0.000 0.512 255 G N 1.813 110.620 108.800 0.013 0.000 2.246 255 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.273 255 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.273 255 G C 0.618 175.543 174.900 0.043 0.000 1.055 255 G CA 0.948 46.067 45.100 0.032 0.000 0.851 255 G HN 2.239 nan 8.290 nan 0.000 0.500 256 S N -1.696 114.023 115.700 0.032 0.000 2.593 256 S HA 0.603 5.072 4.470 -0.001 0.000 0.236 256 S C 0.828 175.475 174.600 0.079 0.000 0.991 256 S CA 0.797 59.026 58.200 0.049 0.000 0.963 256 S CB 0.819 63.984 63.200 -0.058 0.000 0.865 256 S HN 0.958 nan 8.310 nan 0.000 0.488 257 S N 2.632 118.385 115.700 0.089 0.000 2.568 257 S HA 0.452 4.921 4.470 -0.001 0.000 0.282 257 S C 0.118 174.812 174.600 0.157 0.000 1.338 257 S CA -0.320 57.959 58.200 0.131 0.000 1.045 257 S CB 0.142 63.432 63.200 0.149 0.000 0.873 257 S HN 0.840 nan 8.310 nan 0.000 0.516 258 R N 0.720 121.353 120.500 0.222 0.000 2.774 258 R HA 0.537 4.877 4.340 -0.001 0.000 0.279 258 R C -1.693 174.778 176.300 0.285 0.000 1.022 258 R CA -0.971 55.244 56.100 0.192 0.000 0.855 258 R CB 0.494 30.858 30.300 0.107 0.000 1.279 258 R HN 0.628 nan 8.270 nan 0.000 0.485 259 T N -1.578 113.083 114.554 0.178 0.000 2.864 259 T HA 0.728 5.078 4.350 -0.001 0.000 0.299 259 T C -0.625 174.106 174.700 0.053 0.000 1.166 259 T CA -0.485 61.672 62.100 0.095 0.000 1.007 259 T CB 1.784 70.675 68.868 0.037 0.000 1.219 259 T HN 0.950 nan 8.240 nan 0.000 0.506 260 S N -0.096 115.577 115.700 -0.045 0.000 2.564 260 S HA 0.790 5.259 4.470 -0.001 0.000 0.274 260 S C -0.881 173.758 174.600 0.065 0.000 1.124 260 S CA -0.829 57.393 58.200 0.038 0.000 0.869 260 S CB 1.783 65.024 63.200 0.067 0.000 1.105 260 S HN 1.179 nan 8.310 nan 0.000 0.472 261 S N 1.024 116.850 115.700 0.210 0.000 2.605 261 S HA 0.700 5.170 4.470 -0.001 0.000 0.308 261 S C -1.314 173.382 174.600 0.160 0.000 1.113 261 S CA -0.506 57.909 58.200 0.357 0.000 1.049 261 S CB 0.691 64.199 63.200 0.513 0.000 1.001 261 S HN 0.839 nan 8.310 nan 0.000 0.480 262 V N 5.669 125.648 119.914 0.108 0.000 2.531 262 V HA 0.587 4.706 4.120 -0.001 0.000 0.301 262 V C -1.060 174.896 176.094 -0.229 0.000 1.034 262 V CA -0.740 61.470 62.300 -0.150 0.000 0.865 262 V CB 1.481 33.152 31.823 -0.253 0.000 0.995 262 V HN 0.873 nan 8.190 nan 0.000 0.424 263 F N 5.792 125.469 119.950 -0.454 0.000 2.427 263 F HA 0.717 5.243 4.527 -0.001 0.000 0.348 263 F C -0.958 174.588 175.800 -0.423 0.000 1.125 263 F CA -1.062 56.729 58.000 -0.348 0.000 0.989 263 F CB 1.049 39.872 39.000 -0.294 0.000 1.165 263 F HN 0.371 nan 8.300 nan 0.000 0.442 264 F N 7.135 126.827 119.950 -0.431 0.000 2.385 264 F HA 0.385 4.911 4.527 -0.001 0.000 0.360 264 F C -0.342 175.253 175.800 -0.341 0.000 1.122 264 F CA -0.966 56.893 58.000 -0.235 0.000 1.090 264 F CB 1.210 40.109 39.000 -0.169 0.000 1.150 264 F HN 0.266 nan 8.300 nan 0.000 0.472 265 L N 6.016 127.275 121.223 0.061 0.000 2.334 265 L HA 0.351 4.691 4.340 -0.001 0.000 0.286 265 L C -0.180 176.634 176.870 -0.092 0.000 1.108 265 L CA 0.091 54.950 54.840 0.032 0.000 0.875 265 L CB -0.400 41.737 42.059 0.130 0.000 1.246 265 L HN 0.499 nan 8.230 nan 0.000 0.439 266 R N 6.422 126.819 120.500 -0.171 0.000 2.460 266 R HA 0.511 4.851 4.340 -0.001 0.000 0.303 266 R C -2.340 173.688 176.300 -0.453 0.000 0.968 266 R CA -1.849 54.071 56.100 -0.300 0.000 0.889 266 R CB 1.003 31.209 30.300 -0.157 0.000 1.123 266 R HN 0.426 nan 8.270 nan 0.000 0.455 267 P HA -0.052 nan 4.420 nan 0.000 0.272 267 P C -0.796 176.274 177.300 -0.383 0.000 1.240 267 P CA -0.362 62.325 63.100 -0.689 0.000 0.791 267 P CB 0.519 31.703 31.700 -0.859 0.000 0.978 268 N N 0.066 118.686 118.700 -0.134 0.000 2.441 268 N HA 0.007 4.746 4.740 -0.001 0.000 0.251 268 N C 1.615 177.263 175.510 0.230 0.000 1.242 268 N CA 0.192 53.283 53.050 0.068 0.000 0.898 268 N CB 0.314 38.870 38.487 0.114 0.000 1.100 268 N HN 0.426 nan 8.380 nan 0.000 0.443 269 A N 1.722 124.712 122.820 0.283 0.000 1.986 269 A HA -0.200 4.119 4.320 -0.001 0.000 0.220 269 A C 1.313 179.112 177.584 0.358 0.000 1.171 269 A CA 1.774 54.038 52.037 0.379 0.000 0.640 269 A CB -0.357 18.786 19.000 0.239 0.000 0.811 269 A HN 0.843 nan 8.150 nan 0.000 0.451 270 D N -1.560 119.008 120.400 0.279 0.000 2.323 270 D HA 0.014 4.653 4.640 -0.001 0.000 0.239 270 D C 0.279 176.750 176.300 0.285 0.000 1.129 270 D CA -0.452 53.690 54.000 0.237 0.000 0.865 270 D CB -0.399 40.501 40.800 0.166 0.000 0.913 270 D HN 0.387 nan 8.370 nan 0.000 0.517 271 F N 3.038 123.144 119.950 0.261 0.000 2.443 271 F HA 0.300 4.827 4.527 -0.001 0.000 0.353 271 F C 0.159 176.170 175.800 0.352 0.000 1.101 271 F CA -0.261 57.913 58.000 0.289 0.000 1.226 271 F CB 1.265 40.447 39.000 0.303 0.000 1.140 271 F HN -0.122 nan 8.300 nan 0.000 0.557 272 T N 4.473 118.602 114.554 -0.708 0.000 2.908 272 T HA 0.777 5.126 4.350 -0.001 0.000 0.290 272 T C -1.037 173.339 174.700 -0.541 0.000 1.034 272 T CA -0.620 61.205 62.100 -0.458 0.000 1.010 272 T CB 1.657 70.369 68.868 -0.260 0.000 1.068 272 T HN 0.743 nan 8.240 nan 0.000 0.481 273 F N -0.740 118.988 119.950 -0.370 0.000 2.645 273 F HA 0.766 5.293 4.527 -0.001 0.000 0.310 273 F C -0.299 175.419 175.800 -0.136 0.000 1.102 273 F CA -1.335 56.529 58.000 -0.227 0.000 0.952 273 F CB 1.277 40.221 39.000 -0.093 0.000 1.326 273 F HN 0.694 nan 8.300 nan 0.000 0.456 274 S N 1.270 116.992 115.700 0.036 0.000 2.481 274 S HA 0.336 4.805 4.470 -0.001 0.000 0.276 274 S C 0.592 175.210 174.600 0.030 0.000 1.247 274 S CA -0.401 57.776 58.200 -0.037 0.000 1.053 274 S CB 0.953 64.149 63.200 -0.005 0.000 0.925 274 S HN 0.662 nan 8.310 nan 0.000 0.491 275 V N 6.522 126.385 119.914 -0.085 0.000 2.548 275 V HA -0.000 4.119 4.120 -0.001 0.000 0.249 275 V C -0.652 175.440 176.094 -0.003 0.000 1.055 275 V CA 0.980 63.259 62.300 -0.034 0.000 1.065 275 V CB -1.832 29.923 31.823 -0.113 0.000 0.681 275 V HN 0.649 nan 8.190 nan 0.000 0.462 276 P HA -0.221 nan 4.420 nan 0.000 0.217 276 P C 1.987 179.284 177.300 -0.005 0.000 1.162 276 P CA 1.543 64.635 63.100 -0.014 0.000 0.901 276 P CB -0.088 31.601 31.700 -0.018 0.000 0.793 277 L N -1.101 120.132 121.223 0.016 0.000 2.042 277 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 277 L C 2.418 179.293 176.870 0.009 0.000 1.076 277 L CA 2.207 57.060 54.840 0.020 0.000 0.749 277 L CB -1.388 40.707 42.059 0.061 0.000 0.893 277 L HN -0.097 nan 8.230 nan 0.000 0.432 278 A N -0.804 122.054 122.820 0.062 0.000 1.873 278 A HA -0.193 4.126 4.320 -0.001 0.000 0.215 278 A C 2.414 179.985 177.584 -0.022 0.000 1.186 278 A CA 1.643 53.721 52.037 0.069 0.000 0.616 278 A CB -0.455 18.582 19.000 0.061 0.000 0.823 278 A HN 0.386 nan 8.150 nan 0.000 0.442 279 R N -0.837 119.656 120.500 -0.012 0.000 2.073 279 R HA -0.073 4.267 4.340 -0.001 0.000 0.229 279 R C 2.211 178.456 176.300 -0.092 0.000 1.120 279 R CA 1.191 57.277 56.100 -0.023 0.000 0.967 279 R CB -0.470 29.834 30.300 0.007 0.000 0.862 279 R HN 0.590 nan 8.270 nan 0.000 0.436 280 E N 0.443 120.592 120.200 -0.085 0.000 2.273 280 E HA -0.200 4.150 4.350 -0.001 0.000 0.198 280 E C 1.536 178.030 176.600 -0.176 0.000 1.002 280 E CA 1.358 57.698 56.400 -0.100 0.000 0.828 280 E CB -0.425 29.234 29.700 -0.067 0.000 0.747 280 E HN 0.552 nan 8.360 nan 0.000 0.491 281 C N -1.198 117.916 119.300 -0.311 0.000 2.634 281 C HA 0.578 5.038 4.460 -0.001 0.000 0.268 281 C C 1.793 176.365 174.990 -0.697 0.000 1.322 281 C CA 0.257 58.948 59.018 -0.544 0.000 1.737 281 C CB -0.547 26.704 27.740 -0.816 0.000 1.976 281 C HN 0.815 nan 8.230 nan 0.000 0.547 282 G N 0.506 109.001 108.800 -0.508 0.000 2.309 282 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.183 282 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.183 282 G C -0.321 174.543 174.900 -0.060 0.000 1.063 282 G CA -0.625 44.327 45.100 -0.247 0.000 0.768 282 G HN 0.491 nan 8.290 nan 0.000 0.490 283 F N 0.671 120.682 119.950 0.101 0.000 2.426 283 F HA 0.498 5.025 4.527 -0.001 0.000 0.348 283 F C 0.922 176.900 175.800 0.296 0.000 1.124 283 F CA -0.449 57.695 58.000 0.240 0.000 1.008 283 F CB 1.505 40.632 39.000 0.213 0.000 1.139 283 F HN 0.241 nan 8.300 nan 0.000 0.452 284 D N 3.414 124.157 120.400 0.571 0.000 2.402 284 D HA 0.375 5.014 4.640 -0.001 0.000 0.268 284 D C -0.421 176.160 176.300 0.468 0.000 1.294 284 D CA 0.121 54.358 54.000 0.396 0.000 0.945 284 D CB 0.658 41.643 40.800 0.309 0.000 1.112 284 D HN 0.265 nan 8.370 nan 0.000 0.517 285 V N 2.959 123.057 119.914 0.306 0.000 2.378 285 V HA 0.225 4.344 4.120 -0.001 0.000 0.288 285 V C 1.350 177.545 176.094 0.168 0.000 1.016 285 V CA -0.531 61.909 62.300 0.233 0.000 0.840 285 V CB 1.326 33.175 31.823 0.043 0.000 0.994 285 V HN 0.702 nan 8.190 nan 0.000 0.431 286 S N 4.453 120.269 115.700 0.193 0.000 2.368 286 S HA -0.010 4.459 4.470 -0.001 0.000 0.225 286 S C 0.805 175.453 174.600 0.080 0.000 1.030 286 S CA 1.134 59.410 58.200 0.126 0.000 0.999 286 S CB -0.231 63.047 63.200 0.129 0.000 0.844 286 S HN 0.564 nan 8.310 nan 0.000 0.459 287 L N 1.965 123.229 121.223 0.069 0.000 2.479 287 L HA 0.429 4.768 4.340 -0.001 0.000 0.249 287 L C 0.364 177.233 176.870 -0.002 0.000 1.178 287 L CA -0.426 54.430 54.840 0.026 0.000 0.811 287 L CB 0.172 42.238 42.059 0.012 0.000 1.187 287 L HN 0.204 nan 8.230 nan 0.000 0.480 288 D N -1.281 119.107 120.400 -0.020 0.000 2.592 288 D HA 0.704 5.344 4.640 -0.001 0.000 0.263 288 D C -0.337 175.931 176.300 -0.055 0.000 1.132 288 D CA -0.004 53.977 54.000 -0.032 0.000 0.996 288 D CB 2.321 43.111 40.800 -0.017 0.000 1.442 288 D HN 0.803 nan 8.370 nan 0.000 0.486 289 G N 0.658 109.424 108.800 -0.057 0.000 2.371 289 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.663 289 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.663 289 G C 0.357 175.206 174.900 -0.085 0.000 1.311 289 G CA 0.322 45.380 45.100 -0.069 0.000 0.985 289 G HN 0.536 nan 8.290 nan 0.000 0.566 290 E N -0.599 119.548 120.200 -0.088 0.000 2.072 290 E HA 0.222 4.572 4.350 -0.001 0.000 0.191 290 E C 1.613 178.126 176.600 -0.146 0.000 0.985 290 E CA 2.122 58.465 56.400 -0.094 0.000 0.801 290 E CB -0.312 29.341 29.700 -0.079 0.000 0.750 290 E HN 1.437 nan 8.360 nan 0.000 0.452 291 T N -3.229 111.206 114.554 -0.198 0.000 2.787 291 T HA 0.830 5.179 4.350 -0.001 0.000 0.297 291 T C -0.921 173.536 174.700 -0.403 0.000 1.221 291 T CA -0.593 61.310 62.100 -0.329 0.000 1.006 291 T CB 1.836 70.542 68.868 -0.271 0.000 1.328 291 T HN 0.407 nan 8.240 nan 0.000 0.509 292 A N 0.644 123.067 122.820 -0.662 0.000 2.581 292 A HA 0.913 5.232 4.320 -0.001 0.000 0.290 292 A C 0.044 177.336 177.584 -0.485 0.000 1.119 292 A CA -0.374 51.333 52.037 -0.550 0.000 0.670 292 A CB 0.971 19.630 19.000 -0.569 0.000 1.280 292 A HN 1.695 nan 8.150 nan 0.000 0.425 293 T N -2.559 111.936 114.554 -0.098 0.000 2.936 293 T HA 0.523 4.872 4.350 -0.001 0.000 0.282 293 T C 0.676 175.714 174.700 0.562 0.000 1.003 293 T CA 0.114 62.329 62.100 0.192 0.000 1.005 293 T CB 0.674 69.652 68.868 0.183 0.000 1.097 293 T HN 1.142 nan 8.240 nan 0.000 0.532 294 F N 0.762 121.050 119.950 0.563 0.000 2.325 294 F HA 0.068 4.594 4.527 -0.001 0.000 0.299 294 F C 2.467 178.499 175.800 0.386 0.000 1.090 294 F CA 1.138 59.504 58.000 0.610 0.000 1.392 294 F CB -0.362 38.968 39.000 0.548 0.000 1.053 294 F HN 0.638 nan 8.300 nan 0.000 0.521 295 Q N 1.456 121.421 119.800 0.275 0.000 2.030 295 Q HA -0.239 4.100 4.340 -0.001 0.000 0.204 295 Q C 1.684 177.714 176.000 0.049 0.000 0.986 295 Q CA 2.564 58.426 55.803 0.098 0.000 0.843 295 Q CB -0.703 28.119 28.738 0.140 0.000 0.904 295 Q HN 0.602 nan 8.270 nan 0.000 0.420 296 D N -1.712 118.763 120.400 0.125 0.000 2.277 296 D HA -0.140 4.499 4.640 -0.001 0.000 0.208 296 D C 1.229 177.650 176.300 0.201 0.000 0.962 296 D CA 0.415 54.485 54.000 0.116 0.000 0.865 296 D CB -0.977 39.877 40.800 0.090 0.000 0.939 296 D HN 0.387 nan 8.370 nan 0.000 0.510 297 W N 1.834 123.159 121.300 0.041 0.000 2.721 297 W HA 0.147 4.807 4.660 -0.001 0.000 0.245 297 W C 0.238 176.699 176.519 -0.098 0.000 1.276 297 W CA 0.070 57.444 57.345 0.048 0.000 1.342 297 W CB -0.102 29.471 29.460 0.189 0.000 1.135 297 W HN 0.145 nan 8.180 nan 0.000 0.654 298 I N -1.187 119.325 120.570 -0.096 0.000 2.831 298 I HA 0.652 4.821 4.170 -0.001 0.000 0.326 298 I C 0.135 176.176 176.117 -0.127 0.000 1.449 298 I CA -0.294 60.883 61.300 -0.204 0.000 0.809 298 I CB 0.194 37.950 38.000 -0.407 0.000 2.112 298 I HN -0.139 nan 8.210 nan 0.000 0.584 299 G N 0.000 108.774 108.800 -0.043 0.000 5.446 299 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 299 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 299 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 299 G HN 0.000 nan 8.290 nan 0.000 0.925