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 1uo9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDTTVPTFSL AELQQGLHQD EFRRCLRDKG LFYLTDCGLT DTELKSAKDL DATA SEQUENCE VIDFFEHGSE AEKRAVTSPV PTMRRGFTGL EXXXXXXXXX XXXXXXXSMC DATA SEQUENCE YSMGTADNLF PSGDFERIWT QYFDRQYTAS RAVAREVLRA TGTEPDGGVE DATA SEQUENCE AFLDCEPLLR FRYFPQXXXX XXXXXXXLRM APHYDLSMVT LIQQTPCANG DATA SEQUENCE FVSLQAEVGG AFTDLPYRPD AVLVFCGAIA TLVTGGQVKA PRHHVAAPRR DATA SEQUENCE DQIAGSSRTS SVFFLRPNAD FTFSVPLARE CGFDVSLDGE TATFQDWIGG DATA SEQUENCE NYVNIRRTS 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 D N 3.090 123.493 120.400 0.006 0.000 2.629 2 D HA 0.004 4.645 4.640 0.000 0.000 0.228 2 D C 0.558 176.863 176.300 0.007 0.000 1.127 2 D CA 1.234 55.237 54.000 0.004 0.000 0.855 2 D CB 0.993 41.794 40.800 0.002 0.000 1.180 2 D HN 0.649 nan 8.370 nan 0.000 0.484 3 T N -0.206 114.351 114.554 0.006 0.000 3.293 3 T HA 0.206 4.556 4.350 0.000 0.000 0.276 3 T C 0.349 175.056 174.700 0.012 0.000 1.003 3 T CA -0.664 61.439 62.100 0.006 0.000 0.916 3 T CB -0.211 68.657 68.868 0.000 0.000 1.134 3 T HN 0.185 nan 8.240 nan 0.000 0.530 4 T N 2.227 116.789 114.554 0.014 0.000 2.897 4 T HA 0.401 4.751 4.350 0.000 0.000 0.294 4 T C 0.282 175.007 174.700 0.042 0.000 1.004 4 T CA -0.373 61.739 62.100 0.020 0.000 1.106 4 T CB 1.322 70.191 68.868 0.002 0.000 0.949 4 T HN 0.189 nan 8.240 nan 0.000 0.520 5 V N 7.190 127.145 119.914 0.068 0.000 2.405 5 V HA 0.203 4.323 4.120 0.000 0.000 0.264 5 V C -1.587 174.588 176.094 0.135 0.000 1.048 5 V CA -1.370 60.999 62.300 0.115 0.000 0.966 5 V CB 0.050 31.957 31.823 0.140 0.000 1.015 5 V HN 0.754 nan 8.190 nan 0.000 0.477 6 P HA 0.367 nan 4.420 nan 0.000 0.276 6 P C -0.395 176.935 177.300 0.048 0.000 1.261 6 P CA -0.344 62.745 63.100 -0.020 0.000 0.800 6 P CB 0.677 32.290 31.700 -0.145 0.000 1.066 7 T N 0.936 115.381 114.554 -0.182 0.000 2.807 7 T HA 0.591 4.941 4.350 0.000 0.000 0.279 7 T C -0.663 173.773 174.700 -0.439 0.000 0.993 7 T CA -0.012 62.030 62.100 -0.096 0.000 0.970 7 T CB 0.178 68.998 68.868 -0.079 0.000 0.950 7 T HN 0.112 nan 8.240 nan 0.000 0.441 8 F N 1.181 121.160 119.950 0.048 0.000 2.532 8 F HA 0.545 5.073 4.527 0.001 0.000 0.321 8 F C 0.788 176.570 175.800 -0.031 0.000 1.089 8 F CA -1.013 56.944 58.000 -0.072 0.000 0.926 8 F CB 1.848 40.704 39.000 -0.239 0.000 1.168 8 F HN 0.440 nan 8.300 nan 0.000 0.459 9 S N 3.270 119.044 115.700 0.123 0.000 2.448 9 S HA 0.151 4.622 4.470 0.000 0.000 0.279 9 S C 1.004 175.629 174.600 0.041 0.000 1.195 9 S CA -0.675 57.568 58.200 0.072 0.000 1.051 9 S CB 0.413 63.644 63.200 0.050 0.000 0.948 9 S HN 0.716 nan 8.310 nan 0.000 0.493 10 L N 6.626 127.864 121.223 0.025 0.000 2.079 10 L HA 0.045 4.385 4.340 0.000 0.000 0.210 10 L C 2.429 179.274 176.870 -0.042 0.000 1.081 10 L CA 2.536 57.361 54.840 -0.025 0.000 0.752 10 L CB -1.233 40.822 42.059 -0.007 0.000 0.896 10 L HN 0.861 nan 8.230 nan 0.000 0.433 11 A N -0.633 122.175 122.820 -0.020 0.000 1.883 11 A HA -0.252 4.068 4.320 0.000 0.000 0.217 11 A C 2.149 179.713 177.584 -0.033 0.000 1.186 11 A CA 1.937 53.958 52.037 -0.026 0.000 0.624 11 A CB -0.685 18.305 19.000 -0.017 0.000 0.822 11 A HN 0.629 nan 8.150 nan 0.000 0.444 12 E N -0.193 120.002 120.200 -0.009 0.000 2.085 12 E HA -0.174 4.176 4.350 0.000 0.000 0.194 12 E C 1.977 178.533 176.600 -0.073 0.000 0.994 12 E CA 1.214 57.605 56.400 -0.015 0.000 0.801 12 E CB -0.342 29.422 29.700 0.108 0.000 0.743 12 E HN 0.635 nan 8.360 nan 0.000 0.453 13 L N 0.824 121.989 121.223 -0.096 0.000 2.046 13 L HA -0.238 4.102 4.340 0.000 0.000 0.208 13 L C 2.509 179.286 176.870 -0.156 0.000 1.077 13 L CA 1.278 55.988 54.840 -0.217 0.000 0.747 13 L CB -0.368 41.430 42.059 -0.436 0.000 0.896 13 L HN 0.144 nan 8.230 nan 0.000 0.432 14 Q N -0.428 119.303 119.800 -0.114 0.000 2.291 14 Q HA -0.241 4.100 4.340 0.000 0.000 0.206 14 Q C 1.755 177.715 176.000 -0.067 0.000 0.976 14 Q CA 1.157 56.914 55.803 -0.077 0.000 0.875 14 Q CB -0.035 28.668 28.738 -0.058 0.000 0.927 14 Q HN 0.572 nan 8.270 nan 0.000 0.450 15 Q N -1.226 118.528 119.800 -0.077 0.000 2.360 15 Q HA 0.125 4.465 4.340 0.000 0.000 0.202 15 Q C 0.608 176.557 176.000 -0.085 0.000 0.915 15 Q CA 0.347 56.107 55.803 -0.071 0.000 0.943 15 Q CB 0.926 29.621 28.738 -0.072 0.000 1.064 15 Q HN 0.492 nan 8.270 nan 0.000 0.511 16 G N 0.592 109.334 108.800 -0.097 0.000 2.141 16 G HA2 -0.252 3.708 3.960 0.000 0.000 0.242 16 G HA3 -0.252 3.708 3.960 0.000 0.000 0.242 16 G C -0.040 174.782 174.900 -0.129 0.000 0.982 16 G CA -0.236 44.809 45.100 -0.092 0.000 0.662 16 G HN 0.236 nan 8.290 nan 0.000 0.527 17 L N -0.276 120.820 121.223 -0.212 0.000 2.421 17 L HA 0.521 4.861 4.340 0.000 0.000 0.263 17 L C 1.395 178.051 176.870 -0.356 0.000 1.122 17 L CA -0.805 53.789 54.840 -0.409 0.000 0.804 17 L CB 0.517 42.152 42.059 -0.706 0.000 1.150 17 L HN 0.389 nan 8.230 nan 0.000 0.457 18 H N 0.658 119.746 119.070 0.030 0.000 2.820 18 H HA -0.164 4.392 4.556 0.000 0.000 0.295 18 H C 1.089 176.472 175.328 0.093 0.000 1.187 18 H CA 0.407 56.510 56.048 0.092 0.000 1.144 18 H CB -1.110 28.763 29.762 0.184 0.000 1.354 18 H HN 0.652 nan 8.280 nan 0.000 0.395 19 Q N 0.507 120.371 119.800 0.107 0.000 2.046 19 Q HA -0.087 4.254 4.340 0.000 0.000 0.200 19 Q C 1.629 177.699 176.000 0.117 0.000 0.975 19 Q CA 1.395 57.260 55.803 0.102 0.000 0.836 19 Q CB 0.047 28.811 28.738 0.045 0.000 0.896 19 Q HN 0.522 nan 8.270 nan 0.000 0.428 20 D N 0.961 121.420 120.400 0.097 0.000 2.123 20 D HA -0.154 4.487 4.640 0.000 0.000 0.196 20 D C 1.822 178.189 176.300 0.112 0.000 0.992 20 D CA 1.152 55.200 54.000 0.081 0.000 0.833 20 D CB -0.013 40.827 40.800 0.066 0.000 0.954 20 D HN 0.307 nan 8.370 nan 0.000 0.455 21 E N -0.473 119.838 120.200 0.185 0.000 2.150 21 E HA -0.089 4.261 4.350 0.000 0.000 0.193 21 E C 1.689 178.477 176.600 0.313 0.000 0.985 21 E CA 0.276 56.825 56.400 0.247 0.000 0.814 21 E CB -0.211 29.676 29.700 0.312 0.000 0.752 21 E HN 0.208 nan 8.360 nan 0.000 0.466 22 F N 1.469 121.411 119.950 -0.014 0.000 2.113 22 F HA -0.042 4.485 4.527 0.000 0.000 0.297 22 F C 1.949 177.603 175.800 -0.243 0.000 1.103 22 F CA 1.346 59.082 58.000 -0.440 0.000 1.248 22 F CB -0.064 38.560 39.000 -0.626 0.000 0.999 22 F HN -0.178 nan 8.300 nan 0.000 0.475 23 R N -0.055 120.364 120.500 -0.135 0.000 2.083 23 R HA -0.162 4.178 4.340 0.000 0.000 0.237 23 R C 2.394 178.615 176.300 -0.133 0.000 1.137 23 R CA 1.823 57.809 56.100 -0.189 0.000 0.951 23 R CB -0.360 29.892 30.300 -0.079 0.000 0.851 23 R HN 0.287 nan 8.270 nan 0.000 0.434 24 R N -0.124 120.355 120.500 -0.035 0.000 2.075 24 R HA -0.132 4.208 4.340 0.000 0.000 0.232 24 R C 2.611 178.912 176.300 0.002 0.000 1.126 24 R CA 1.341 57.437 56.100 -0.006 0.000 0.963 24 R CB -0.739 29.582 30.300 0.035 0.000 0.858 24 R HN 0.335 nan 8.270 nan 0.000 0.435 25 C N 1.264 120.588 119.300 0.040 0.000 2.398 25 C HA -0.124 4.337 4.460 0.000 0.000 0.276 25 C C 2.531 177.516 174.990 -0.009 0.000 1.222 25 C CA 0.945 60.011 59.018 0.079 0.000 1.746 25 C CB -1.034 26.863 27.740 0.263 0.000 2.039 25 C HN 0.446 nan 8.230 nan 0.000 0.470 26 L N 0.386 121.499 121.223 -0.183 0.000 2.042 26 L HA -0.139 4.201 4.340 0.000 0.000 0.210 26 L C 3.066 179.888 176.870 -0.080 0.000 1.076 26 L CA 2.140 56.872 54.840 -0.179 0.000 0.749 26 L CB -0.827 40.999 42.059 -0.389 0.000 0.893 26 L HN 0.430 nan 8.230 nan 0.000 0.432 27 R N -0.186 120.267 120.500 -0.078 0.000 2.093 27 R HA -0.116 4.224 4.340 0.000 0.000 0.224 27 R C 1.398 177.682 176.300 -0.027 0.000 1.101 27 R CA 1.467 57.539 56.100 -0.048 0.000 0.979 27 R CB 0.085 30.356 30.300 -0.048 0.000 0.877 27 R HN 0.315 nan 8.270 nan 0.000 0.441 28 D N -0.387 120.005 120.400 -0.013 0.000 2.301 28 D HA 0.022 4.662 4.640 0.000 0.000 0.206 28 D C 1.121 177.422 176.300 0.002 0.000 0.979 28 D CA 0.904 54.900 54.000 -0.006 0.000 0.874 28 D CB 0.490 41.293 40.800 0.004 0.000 0.968 28 D HN 0.227 nan 8.370 nan 0.000 0.510 29 K N -1.217 119.198 120.400 0.026 0.000 2.424 29 K HA 0.263 4.583 4.320 0.000 0.000 0.200 29 K C 1.095 177.734 176.600 0.065 0.000 1.279 29 K CA 0.606 56.919 56.287 0.043 0.000 0.918 29 K CB 1.445 33.993 32.500 0.081 0.000 1.287 29 K HN -0.008 nan 8.250 nan 0.000 0.502 30 G N 2.615 111.475 108.800 0.099 0.000 2.153 30 G HA2 -0.237 3.724 3.960 0.000 0.000 0.252 30 G HA3 -0.237 3.724 3.960 0.000 0.000 0.252 30 G C -0.117 174.891 174.900 0.180 0.000 0.994 30 G CA 0.870 46.046 45.100 0.127 0.000 0.698 30 G HN 0.306 nan 8.290 nan 0.000 0.521 31 L N -2.943 118.412 121.223 0.220 0.000 2.506 31 L HA 0.972 5.312 4.340 0.000 0.000 0.257 31 L C -0.609 176.389 176.870 0.213 0.000 0.964 31 L CA -1.647 53.240 54.840 0.078 0.000 0.836 31 L CB 1.869 43.975 42.059 0.078 0.000 1.384 31 L HN 0.667 nan 8.230 nan 0.000 0.410 32 F N -0.945 118.996 119.950 -0.015 0.000 2.744 32 F HA 0.627 5.154 4.527 0.000 0.000 0.311 32 F C -1.751 174.000 175.800 -0.082 0.000 1.144 32 F CA -1.179 56.861 58.000 0.067 0.000 0.938 32 F CB 0.632 39.855 39.000 0.371 0.000 1.292 32 F HN 0.446 nan 8.300 nan 0.000 0.444 33 Y N 1.535 121.937 120.300 0.170 0.000 2.301 33 Y HA 0.632 5.183 4.550 0.001 0.000 0.325 33 Y C -0.367 175.678 175.900 0.243 0.000 1.203 33 Y CA -0.598 57.539 58.100 0.061 0.000 1.255 33 Y CB 1.527 39.980 38.460 -0.011 0.000 1.232 33 Y HN 0.660 nan 8.280 nan 0.000 0.501 34 L N 3.534 124.933 121.223 0.293 0.000 2.372 34 L HA 0.490 4.830 4.340 0.000 0.000 0.274 34 L C -0.097 176.856 176.870 0.138 0.000 0.988 34 L CA -0.290 54.707 54.840 0.262 0.000 0.833 34 L CB 1.054 43.248 42.059 0.226 0.000 1.236 34 L HN 0.786 nan 8.230 nan 0.000 0.410 35 T N -0.525 114.092 114.554 0.105 0.000 2.910 35 T HA 0.457 4.807 4.350 0.000 0.000 0.279 35 T C -0.230 174.487 174.700 0.028 0.000 0.989 35 T CA -0.466 61.659 62.100 0.040 0.000 0.968 35 T CB 0.936 69.809 68.868 0.009 0.000 1.135 35 T HN 0.573 nan 8.240 nan 0.000 0.562 36 D N -0.571 119.831 120.400 0.005 0.000 2.686 36 D HA -0.149 4.491 4.640 0.000 0.000 0.235 36 D C 0.870 177.166 176.300 -0.006 0.000 1.160 36 D CA 0.985 54.983 54.000 -0.003 0.000 0.645 36 D CB -1.796 39.004 40.800 -0.000 0.000 1.039 36 D HN 0.917 nan 8.370 nan 0.000 0.423 37 C N -3.047 116.246 119.300 -0.010 0.000 3.386 37 C HA 0.691 5.151 4.460 0.000 0.000 0.279 37 C C 1.762 176.727 174.990 -0.042 0.000 1.508 37 C CA 0.477 59.481 59.018 -0.023 0.000 1.801 37 C CB 0.043 27.774 27.740 -0.015 0.000 2.798 37 C HN 0.810 nan 8.230 nan 0.000 0.605 38 G N 1.576 110.355 108.800 -0.034 0.000 2.148 38 G HA2 -0.222 3.738 3.960 0.000 0.000 0.254 38 G HA3 -0.222 3.738 3.960 0.000 0.000 0.254 38 G C -0.225 174.655 174.900 -0.033 0.000 0.981 38 G CA 0.471 45.549 45.100 -0.036 0.000 0.670 38 G HN 0.682 nan 8.290 nan 0.000 0.528 39 L N 1.641 122.848 121.223 -0.027 0.000 2.297 39 L HA 0.669 5.010 4.340 0.000 0.000 0.277 39 L C 1.152 178.029 176.870 0.012 0.000 1.040 39 L CA 0.180 55.017 54.840 -0.005 0.000 0.867 39 L CB 0.740 42.789 42.059 -0.017 0.000 1.244 39 L HN 0.355 nan 8.230 nan 0.000 0.433 40 T N -1.315 113.246 114.554 0.013 0.000 2.847 40 T HA 0.120 4.470 4.350 0.000 0.000 0.279 40 T C 0.759 175.470 174.700 0.018 0.000 0.984 40 T CA -0.451 61.651 62.100 0.004 0.000 0.988 40 T CB 0.824 69.686 68.868 -0.010 0.000 1.040 40 T HN 0.508 nan 8.240 nan 0.000 0.528 41 D N -0.545 119.865 120.400 0.016 0.000 2.194 41 D HA -0.075 4.565 4.640 0.000 0.000 0.204 41 D C 2.272 178.581 176.300 0.015 0.000 0.964 41 D CA 1.823 55.850 54.000 0.044 0.000 0.846 41 D CB 0.080 40.915 40.800 0.058 0.000 0.962 41 D HN 0.595 nan 8.370 nan 0.000 0.490 42 T N -0.851 113.698 114.554 -0.009 0.000 2.708 42 T HA -0.209 4.141 4.350 0.000 0.000 0.266 42 T C 1.790 176.445 174.700 -0.074 0.000 1.037 42 T CA 1.879 63.961 62.100 -0.031 0.000 1.146 42 T CB -0.398 68.452 68.868 -0.029 0.000 0.865 42 T HN 0.290 nan 8.240 nan 0.000 0.435 43 E N -0.098 120.052 120.200 -0.083 0.000 2.031 43 E HA -0.148 4.202 4.350 0.000 0.000 0.193 43 E C 2.292 178.715 176.600 -0.295 0.000 0.994 43 E CA 1.410 57.716 56.400 -0.157 0.000 0.800 43 E CB -0.463 29.182 29.700 -0.091 0.000 0.752 43 E HN 0.444 nan 8.360 nan 0.000 0.447 44 L N 1.605 122.709 121.223 -0.197 0.000 2.010 44 L HA -0.280 4.060 4.340 0.000 0.000 0.219 44 L C 2.020 178.738 176.870 -0.253 0.000 1.077 44 L CA 2.178 56.867 54.840 -0.252 0.000 0.773 44 L CB -0.497 41.573 42.059 0.019 0.000 0.892 44 L HN 0.054 nan 8.230 nan 0.000 0.436 45 K N -0.711 119.615 120.400 -0.124 0.000 2.147 45 K HA -0.082 4.238 4.320 0.000 0.000 0.205 45 K C 2.394 178.902 176.600 -0.154 0.000 1.049 45 K CA 1.337 57.570 56.287 -0.089 0.000 0.936 45 K CB -0.839 31.645 32.500 -0.027 0.000 0.722 45 K HN 0.526 nan 8.250 nan 0.000 0.446 46 S N 0.755 116.325 115.700 -0.216 0.000 2.371 46 S HA -0.045 4.425 4.470 0.000 0.000 0.224 46 S C 2.038 176.437 174.600 -0.334 0.000 1.029 46 S CA 1.094 59.158 58.200 -0.227 0.000 0.978 46 S CB -0.067 63.004 63.200 -0.215 0.000 0.833 46 S HN 0.333 nan 8.310 nan 0.000 0.466 47 A N 1.554 124.023 122.820 -0.584 0.000 1.898 47 A HA -0.033 4.287 4.320 0.000 0.000 0.216 47 A C 2.125 179.463 177.584 -0.409 0.000 1.181 47 A CA 1.753 53.271 52.037 -0.866 0.000 0.620 47 A CB -0.714 17.138 19.000 -1.912 0.000 0.819 47 A HN 0.636 nan 8.150 nan 0.000 0.442 48 K N -0.339 119.862 120.400 -0.331 0.000 2.026 48 K HA -0.225 4.095 4.320 0.000 0.000 0.208 48 K C 1.398 177.934 176.600 -0.107 0.000 1.048 48 K CA 1.833 58.042 56.287 -0.130 0.000 0.929 48 K CB -0.288 32.288 32.500 0.127 0.000 0.713 48 K HN 0.356 nan 8.250 nan 0.000 0.439 49 D N 0.919 121.265 120.400 -0.090 0.000 2.104 49 D HA -0.189 4.451 4.640 0.000 0.000 0.194 49 D C 1.871 178.133 176.300 -0.063 0.000 0.994 49 D CA 0.931 54.899 54.000 -0.053 0.000 0.830 49 D CB -0.236 40.540 40.800 -0.040 0.000 0.959 49 D HN 0.158 nan 8.370 nan 0.000 0.452 50 L N 0.389 121.555 121.223 -0.096 0.000 2.141 50 L HA -0.045 4.296 4.340 0.000 0.000 0.209 50 L C 2.200 179.015 176.870 -0.091 0.000 1.094 50 L CA 1.077 55.875 54.840 -0.071 0.000 0.763 50 L CB -0.427 41.568 42.059 -0.106 0.000 0.908 50 L HN -0.084 nan 8.230 nan 0.000 0.437 51 V N -0.978 118.784 119.914 -0.254 0.000 2.591 51 V HA -0.140 3.981 4.120 0.000 0.000 0.249 51 V C 2.344 178.112 176.094 -0.543 0.000 1.053 51 V CA 0.897 62.919 62.300 -0.464 0.000 1.068 51 V CB -0.086 31.179 31.823 -0.931 0.000 0.689 51 V HN 0.305 nan 8.190 nan 0.000 0.462 52 I N 0.737 121.116 120.570 -0.319 0.000 2.315 52 I HA -0.182 3.988 4.170 0.000 0.000 0.248 52 I C 2.302 178.379 176.117 -0.068 0.000 1.117 52 I CA 2.253 63.473 61.300 -0.134 0.000 1.404 52 I CB -1.257 36.742 38.000 -0.003 0.000 1.071 52 I HN 0.497 nan 8.210 nan 0.000 0.419 53 D N 0.595 120.986 120.400 -0.015 0.000 2.117 53 D HA -0.284 4.357 4.640 0.000 0.000 0.197 53 D C 2.223 178.582 176.300 0.097 0.000 0.987 53 D CA 1.199 55.245 54.000 0.078 0.000 0.829 53 D CB -0.145 40.743 40.800 0.148 0.000 0.961 53 D HN 0.190 nan 8.370 nan 0.000 0.460 54 F N -0.038 119.890 119.950 -0.037 0.000 2.102 54 F HA -0.111 4.416 4.527 0.000 0.000 0.298 54 F C 1.858 177.687 175.800 0.050 0.000 1.105 54 F CA 1.149 59.134 58.000 -0.026 0.000 1.239 54 F CB -0.420 38.537 39.000 -0.071 0.000 0.991 54 F HN -0.055 nan 8.300 nan 0.000 0.474 55 F N 1.264 121.169 119.950 -0.074 0.000 2.091 55 F HA -0.206 4.321 4.527 0.000 0.000 0.299 55 F C 2.506 178.140 175.800 -0.276 0.000 1.103 55 F CA 1.671 59.589 58.000 -0.136 0.000 1.228 55 F CB -1.415 37.584 39.000 -0.002 0.000 0.984 55 F HN 0.154 nan 8.300 nan 0.000 0.477 56 E N -1.350 118.765 120.200 -0.142 0.000 2.028 56 E HA -0.163 4.188 4.350 0.000 0.000 0.190 56 E C 1.795 178.134 176.600 -0.435 0.000 0.984 56 E CA 1.319 57.472 56.400 -0.411 0.000 0.800 56 E CB -0.091 29.122 29.700 -0.813 0.000 0.758 56 E HN 0.461 nan 8.360 nan 0.000 0.448 57 H N -1.250 117.762 119.070 -0.096 0.000 2.874 57 H HA 0.211 4.767 4.556 0.000 0.000 0.264 57 H C 0.763 175.982 175.328 -0.183 0.000 1.007 57 H CA 0.351 56.336 56.048 -0.105 0.000 1.207 57 H CB 0.170 29.901 29.762 -0.051 0.000 1.487 57 H HN 0.004 nan 8.280 nan 0.000 0.505 58 G N 2.078 110.709 108.800 -0.281 0.000 2.380 58 G HA2 0.173 4.133 3.960 0.000 0.000 0.242 58 G HA3 0.173 4.133 3.960 0.000 0.000 0.242 58 G C 0.571 175.251 174.900 -0.367 0.000 1.298 58 G CA 0.056 44.863 45.100 -0.489 0.000 0.878 58 G HN 0.322 nan 8.290 nan 0.000 0.542 59 S N 1.622 117.184 115.700 -0.229 0.000 2.614 59 S HA 0.223 4.693 4.470 0.000 0.000 0.265 59 S C 1.115 175.602 174.600 -0.188 0.000 1.303 59 S CA -0.436 57.671 58.200 -0.155 0.000 1.000 59 S CB 1.570 64.720 63.200 -0.083 0.000 0.935 59 S HN 0.576 nan 8.310 nan 0.000 0.551 60 E N 1.188 121.311 120.200 -0.129 0.000 2.085 60 E HA -0.135 4.216 4.350 0.000 0.000 0.194 60 E C 2.343 178.894 176.600 -0.080 0.000 0.994 60 E CA 1.649 57.985 56.400 -0.107 0.000 0.801 60 E CB -1.070 28.595 29.700 -0.057 0.000 0.743 60 E HN 0.809 nan 8.360 nan 0.000 0.453 61 A N 1.205 123.991 122.820 -0.056 0.000 1.902 61 A HA -0.216 4.104 4.320 0.000 0.000 0.217 61 A C 2.064 179.637 177.584 -0.019 0.000 1.181 61 A CA 1.646 53.666 52.037 -0.029 0.000 0.623 61 A CB -0.467 18.523 19.000 -0.018 0.000 0.818 61 A HN 0.232 nan 8.150 nan 0.000 0.443 62 E N -0.294 119.887 120.200 -0.031 0.000 2.110 62 E HA -0.191 4.160 4.350 0.000 0.000 0.193 62 E C 2.073 178.727 176.600 0.090 0.000 0.988 62 E CA 1.446 57.869 56.400 0.040 0.000 0.804 62 E CB -0.106 29.625 29.700 0.052 0.000 0.745 62 E HN 0.606 nan 8.360 nan 0.000 0.458 63 K N 0.406 120.751 120.400 -0.092 0.000 2.031 63 K HA -0.091 4.229 4.320 0.000 0.000 0.205 63 K C 2.245 178.859 176.600 0.024 0.000 1.049 63 K CA 0.776 56.961 56.287 -0.170 0.000 0.939 63 K CB -0.093 32.056 32.500 -0.585 0.000 0.717 63 K HN -0.051 nan 8.250 nan 0.000 0.438 64 R N 0.988 121.497 120.500 0.016 0.000 2.117 64 R HA -0.157 4.183 4.340 0.000 0.000 0.243 64 R C 2.024 178.355 176.300 0.051 0.000 1.143 64 R CA 1.573 57.704 56.100 0.050 0.000 0.968 64 R CB -0.254 30.060 30.300 0.023 0.000 0.863 64 R HN 0.203 nan 8.270 nan 0.000 0.444 65 A N 0.361 123.205 122.820 0.040 0.000 2.121 65 A HA -0.056 4.265 4.320 0.000 0.000 0.218 65 A C 1.603 179.200 177.584 0.022 0.000 1.154 65 A CA 1.336 53.389 52.037 0.026 0.000 0.679 65 A CB 0.003 19.013 19.000 0.018 0.000 0.795 65 A HN 0.330 nan 8.150 nan 0.000 0.458 66 V N -3.844 116.104 119.914 0.056 0.000 2.988 66 V HA 0.357 4.478 4.120 0.000 0.000 0.356 66 V C -0.098 176.064 176.094 0.113 0.000 1.380 66 V CA -0.125 62.200 62.300 0.042 0.000 1.184 66 V CB -0.338 31.470 31.823 -0.025 0.000 1.204 66 V HN 0.095 nan 8.190 nan 0.000 0.530 67 T N 1.542 116.162 114.554 0.111 0.000 2.792 67 T HA 0.492 4.842 4.350 0.000 0.000 0.280 67 T C 0.357 175.080 174.700 0.039 0.000 0.990 67 T CA -0.011 62.160 62.100 0.120 0.000 0.960 67 T CB 1.553 70.526 68.868 0.174 0.000 0.939 67 T HN 0.454 nan 8.240 nan 0.000 0.439 68 S N 4.434 120.136 115.700 0.003 0.000 2.579 68 S HA 0.145 4.615 4.470 0.000 0.000 0.275 68 S C -0.887 173.708 174.600 -0.009 0.000 1.345 68 S CA -0.981 57.208 58.200 -0.019 0.000 1.031 68 S CB 0.542 63.717 63.200 -0.041 0.000 0.892 68 S HN 0.600 nan 8.310 nan 0.000 0.529 69 P HA 0.026 nan 4.420 nan 0.000 0.229 69 P C 0.019 177.311 177.300 -0.013 0.000 1.160 69 P CA 0.557 63.652 63.100 -0.008 0.000 0.777 69 P CB -0.241 31.454 31.700 -0.009 0.000 0.814 70 V N -2.027 117.875 119.914 -0.020 0.000 2.459 70 V HA 0.520 4.640 4.120 0.000 0.000 0.295 70 V C -2.536 173.539 176.094 -0.032 0.000 1.029 70 V CA -2.612 59.673 62.300 -0.024 0.000 0.874 70 V CB 1.431 33.239 31.823 -0.025 0.000 0.985 70 V HN -0.159 nan 8.190 nan 0.000 0.438 71 P HA 0.215 nan 4.420 nan 0.000 0.219 71 P C 0.712 177.979 177.300 -0.055 0.000 1.832 71 P CA -0.068 63.003 63.100 -0.048 0.000 1.014 71 P CB 0.206 31.877 31.700 -0.048 0.000 1.939 72 T N -3.535 110.987 114.554 -0.054 0.000 3.065 72 T HA 0.126 4.477 4.350 0.000 0.000 0.252 72 T C 1.135 175.799 174.700 -0.060 0.000 1.099 72 T CA -0.059 62.009 62.100 -0.053 0.000 1.063 72 T CB -0.606 68.235 68.868 -0.044 0.000 0.948 72 T HN 0.149 nan 8.240 nan 0.000 0.506 73 M N -0.027 119.529 119.600 -0.075 0.000 2.818 73 M HA -0.218 4.262 4.480 0.000 0.000 0.204 73 M C 1.272 177.527 176.300 -0.076 0.000 0.552 73 M CA 0.606 55.859 55.300 -0.079 0.000 0.687 73 M CB -1.327 31.240 32.600 -0.055 0.000 2.512 73 M HN 0.384 nan 8.290 nan 0.000 0.563 74 R N 0.928 121.376 120.500 -0.088 0.000 2.066 74 R HA 0.110 4.450 4.340 0.000 0.000 0.224 74 R C 0.484 176.695 176.300 -0.149 0.000 1.122 74 R CA 0.942 56.983 56.100 -0.098 0.000 0.974 74 R CB 0.563 30.815 30.300 -0.080 0.000 0.871 74 R HN 0.230 nan 8.270 nan 0.000 0.435 75 R N -0.570 119.824 120.500 -0.176 0.000 2.725 75 R HA 0.376 4.716 4.340 0.000 0.000 0.277 75 R C -0.210 175.923 176.300 -0.278 0.000 0.987 75 R CA 0.141 56.086 56.100 -0.259 0.000 0.901 75 R CB 1.658 31.826 30.300 -0.219 0.000 1.207 75 R HN 0.486 nan 8.270 nan 0.000 0.463 76 G N 1.821 110.344 108.800 -0.462 0.000 2.593 76 G HA2 -0.307 3.653 3.960 0.000 0.000 0.237 76 G HA3 -0.307 3.653 3.960 0.000 0.000 0.237 76 G C -0.886 173.951 174.900 -0.106 0.000 1.312 76 G CA -0.046 44.880 45.100 -0.290 0.000 0.896 76 G HN 0.488 nan 8.290 nan 0.000 0.574 77 F N 1.647 121.631 119.950 0.058 0.000 2.385 77 F HA 0.684 5.211 4.527 0.000 0.000 0.336 77 F C 0.450 176.299 175.800 0.081 0.000 1.100 77 F CA 0.335 58.459 58.000 0.207 0.000 1.116 77 F CB 1.848 41.053 39.000 0.343 0.000 1.166 77 F HN 0.556 nan 8.300 nan 0.000 0.511 78 T N 4.596 118.662 114.554 -0.813 0.000 2.881 78 T HA 0.464 4.815 4.350 0.000 0.000 0.291 78 T C -0.149 173.902 174.700 -1.081 0.000 0.990 78 T CA -0.601 61.076 62.100 -0.705 0.000 0.976 78 T CB 1.270 69.934 68.868 -0.340 0.000 0.970 78 T HN 0.926 nan 8.240 nan 0.000 0.438 79 G N 2.538 110.843 108.800 -0.824 0.000 2.349 79 G HA2 0.542 4.502 3.960 0.000 0.000 0.281 79 G HA3 0.542 4.502 3.960 0.000 0.000 0.281 79 G C -0.591 174.140 174.900 -0.282 0.000 1.182 79 G CA -0.183 44.634 45.100 -0.471 0.000 0.899 79 G HN 0.551 nan 8.290 nan 0.000 0.455 80 L N 1.185 122.259 121.223 -0.248 0.000 2.298 80 L HA 0.806 5.147 4.340 0.000 0.000 0.268 80 L C 0.204 177.010 176.870 -0.108 0.000 1.010 80 L CA -0.887 53.849 54.840 -0.174 0.000 0.812 80 L CB 1.894 43.838 42.059 -0.192 0.000 1.331 80 L HN 0.696 nan 8.230 nan 0.000 0.450 99 M N 1.006 120.447 119.600 -0.266 0.000 2.464 99 M HA 0.684 5.164 4.480 0.000 0.000 0.308 99 M C -1.175 174.907 176.300 -0.364 0.000 1.127 99 M CA -0.472 54.511 55.300 -0.529 0.000 0.913 99 M CB 2.147 34.168 32.600 -0.964 0.000 1.689 99 M HN 0.935 nan 8.290 nan 0.000 0.445 100 C N 2.508 121.647 119.300 -0.269 0.000 2.802 100 C HA 0.751 5.211 4.460 0.000 0.000 0.307 100 C C -1.756 173.490 174.990 0.427 0.000 1.222 100 C CA -0.425 58.692 59.018 0.165 0.000 1.580 100 C CB 1.866 29.593 27.740 -0.021 0.000 2.119 100 C HN 0.860 nan 8.230 nan 0.000 0.479 101 Y N 2.702 123.279 120.300 0.462 0.000 2.373 101 Y HA 0.659 5.210 4.550 0.001 0.000 0.336 101 Y C -0.287 175.725 175.900 0.187 0.000 0.979 101 Y CA -0.071 58.202 58.100 0.289 0.000 1.080 101 Y CB 1.858 40.408 38.460 0.150 0.000 1.190 101 Y HN 0.755 nan 8.280 nan 0.000 0.446 102 S N 6.979 122.291 115.700 -0.647 0.000 2.536 102 S HA 0.851 5.321 4.470 0.000 0.000 0.298 102 S C -0.823 173.465 174.600 -0.520 0.000 1.083 102 S CA -0.864 57.122 58.200 -0.358 0.000 0.995 102 S CB 1.526 64.607 63.200 -0.198 0.000 1.058 102 S HN 0.745 nan 8.310 nan 0.000 0.488 103 M N 0.307 119.805 119.600 -0.170 0.000 2.644 103 M HA 0.903 5.383 4.480 0.000 0.000 0.273 103 M C -0.467 175.737 176.300 -0.160 0.000 1.253 103 M CA -0.832 54.362 55.300 -0.176 0.000 0.852 103 M CB 1.458 34.046 32.600 -0.020 0.000 1.708 103 M HN 0.718 nan 8.290 nan 0.000 0.471 104 G N 0.004 108.574 108.800 -0.383 0.000 3.085 104 G HA2 0.497 4.457 3.960 0.000 0.000 0.264 104 G HA3 0.497 4.457 3.960 0.000 0.000 0.264 104 G C 0.242 174.652 174.900 -0.817 0.000 1.206 104 G CA 0.183 44.999 45.100 -0.474 0.000 0.809 104 G HN 0.897 nan 8.290 nan 0.000 0.592 105 T N -2.166 112.173 114.554 -0.359 0.000 3.023 105 T HA 0.514 4.864 4.350 0.000 0.000 0.266 105 T C 0.860 175.495 174.700 -0.108 0.000 1.093 105 T CA 1.552 63.547 62.100 -0.175 0.000 1.129 105 T CB -0.035 68.866 68.868 0.054 0.000 0.899 105 T HN 1.540 nan 8.240 nan 0.000 0.491 106 A N 0.278 123.025 122.820 -0.123 0.000 2.568 106 A HA 0.566 4.886 4.320 0.000 0.000 0.291 106 A C -0.912 176.609 177.584 -0.105 0.000 1.159 106 A CA -0.213 51.784 52.037 -0.067 0.000 0.679 106 A CB 0.312 19.300 19.000 -0.019 0.000 1.285 106 A HN 0.097 nan 8.150 nan 0.000 0.428 107 D N 0.225 120.578 120.400 -0.078 0.000 2.772 107 D HA -0.126 4.514 4.640 0.000 0.000 0.233 107 D C -0.246 175.945 176.300 -0.180 0.000 1.143 107 D CA 1.129 55.069 54.000 -0.101 0.000 0.700 107 D CB -1.133 39.616 40.800 -0.084 0.000 1.076 107 D HN 0.524 nan 8.370 nan 0.000 0.430 108 N N 0.182 118.735 118.700 -0.245 0.000 2.463 108 N HA 0.472 5.212 4.740 0.000 0.000 0.270 108 N C 0.471 175.654 175.510 -0.545 0.000 1.205 108 N CA -0.125 52.627 53.050 -0.497 0.000 0.974 108 N CB 1.004 39.024 38.487 -0.779 0.000 1.197 108 N HN 0.166 nan 8.380 nan 0.000 0.504 109 L N 2.012 122.850 121.223 -0.642 0.000 2.345 109 L HA 0.457 4.798 4.340 0.000 0.000 0.274 109 L C -1.189 175.424 176.870 -0.428 0.000 0.999 109 L CA -0.512 54.094 54.840 -0.389 0.000 0.849 109 L CB 0.463 42.390 42.059 -0.220 0.000 1.220 109 L HN 0.292 nan 8.230 nan 0.000 0.422 110 F N 3.106 122.978 119.950 -0.131 0.000 2.495 110 F HA 0.473 5.000 4.527 0.000 0.000 0.327 110 F C -1.455 174.062 175.800 -0.473 0.000 1.103 110 F CA -1.957 55.844 58.000 -0.332 0.000 0.949 110 F CB 1.154 40.084 39.000 -0.116 0.000 1.142 110 F HN 0.262 nan 8.300 nan 0.000 0.457 111 P HA -0.022 nan 4.420 nan 0.000 0.222 111 P C -0.339 176.807 177.300 -0.256 0.000 1.147 111 P CA 0.959 63.685 63.100 -0.623 0.000 0.790 111 P CB 0.256 31.183 31.700 -1.289 0.000 0.780 112 S N -4.351 111.251 115.700 -0.163 0.000 2.595 112 S HA 0.493 4.963 4.470 0.000 0.000 0.270 112 S C 1.075 175.675 174.600 0.001 0.000 1.145 112 S CA -0.277 57.902 58.200 -0.036 0.000 0.825 112 S CB 0.791 63.991 63.200 -0.000 0.000 1.107 112 S HN 0.016 nan 8.310 nan 0.000 0.461 113 G N 0.658 109.458 108.800 -0.001 0.000 2.422 113 G HA2 -0.109 3.851 3.960 0.000 0.000 0.218 113 G HA3 -0.109 3.851 3.960 0.000 0.000 0.218 113 G C 0.691 175.581 174.900 -0.017 0.000 1.146 113 G CA 1.306 46.395 45.100 -0.019 0.000 0.769 113 G HN 0.758 nan 8.290 nan 0.000 0.547 114 D N -0.405 120.005 120.400 0.016 0.000 2.097 114 D HA -0.086 4.554 4.640 0.000 0.000 0.195 114 D C 1.919 178.251 176.300 0.053 0.000 0.989 114 D CA 0.488 54.500 54.000 0.020 0.000 0.827 114 D CB -0.297 40.518 40.800 0.025 0.000 0.966 114 D HN 0.227 nan 8.370 nan 0.000 0.456 115 F N 1.596 121.496 119.950 -0.083 0.000 2.102 115 F HA -0.149 4.378 4.527 0.000 0.000 0.298 115 F C 2.243 177.987 175.800 -0.094 0.000 1.105 115 F CA 1.688 59.652 58.000 -0.061 0.000 1.239 115 F CB -0.260 38.628 39.000 -0.186 0.000 0.991 115 F HN -0.055 nan 8.300 nan 0.000 0.474 116 E N 0.201 120.415 120.200 0.024 0.000 2.058 116 E HA -0.321 4.030 4.350 0.000 0.000 0.194 116 E C 2.538 178.940 176.600 -0.330 0.000 0.997 116 E CA 1.548 57.578 56.400 -0.617 0.000 0.801 116 E CB -0.377 28.815 29.700 -0.847 0.000 0.746 116 E HN 0.450 nan 8.360 nan 0.000 0.450 117 R N 0.318 120.727 120.500 -0.153 0.000 2.083 117 R HA -0.146 4.194 4.340 0.000 0.000 0.237 117 R C 2.436 178.701 176.300 -0.057 0.000 1.137 117 R CA 1.844 57.892 56.100 -0.087 0.000 0.951 117 R CB -0.304 29.961 30.300 -0.058 0.000 0.851 117 R HN 0.286 nan 8.270 nan 0.000 0.434 118 I N -0.862 119.668 120.570 -0.065 0.000 2.252 118 I HA -0.243 3.927 4.170 0.000 0.000 0.245 118 I C 1.758 177.790 176.117 -0.143 0.000 1.102 118 I CA 1.187 62.407 61.300 -0.133 0.000 1.385 118 I CB -0.242 37.638 38.000 -0.200 0.000 1.064 118 I HN 0.302 nan 8.210 nan 0.000 0.414 119 W N 0.699 121.922 121.300 -0.130 0.000 2.476 119 W HA -0.085 4.575 4.660 0.000 0.000 0.281 119 W C 2.730 179.400 176.519 0.251 0.000 1.230 119 W CA 1.083 58.482 57.345 0.091 0.000 1.287 119 W CB -0.778 28.755 29.460 0.121 0.000 1.108 119 W HN -0.037 nan 8.180 nan 0.000 0.567 120 T N -0.178 114.538 114.554 0.270 0.000 2.746 120 T HA -0.311 4.039 4.350 0.000 0.000 0.267 120 T C 1.711 176.556 174.700 0.242 0.000 1.039 120 T CA 1.846 64.101 62.100 0.258 0.000 1.142 120 T CB -0.407 68.521 68.868 0.101 0.000 0.866 120 T HN 0.296 nan 8.240 nan 0.000 0.444 121 Q N -0.414 119.466 119.800 0.132 0.000 2.084 121 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 121 Q C 2.188 178.264 176.000 0.126 0.000 0.978 121 Q CA 1.349 57.210 55.803 0.097 0.000 0.844 121 Q CB -0.353 28.401 28.738 0.027 0.000 0.898 121 Q HN 0.611 nan 8.270 nan 0.000 0.426 122 Y N 0.442 120.705 120.300 -0.061 0.000 2.163 122 Y HA -0.221 4.330 4.550 0.001 0.000 0.288 122 Y C 1.850 177.762 175.900 0.019 0.000 1.136 122 Y CA 1.594 59.609 58.100 -0.141 0.000 1.147 122 Y CB -0.844 37.347 38.460 -0.447 0.000 0.987 122 Y HN 0.272 nan 8.280 nan 0.000 0.509 123 F N 1.232 121.187 119.950 0.008 0.000 2.091 123 F HA -0.284 4.243 4.527 0.000 0.000 0.299 123 F C 2.075 177.923 175.800 0.079 0.000 1.103 123 F CA 2.374 60.424 58.000 0.082 0.000 1.228 123 F CB -0.436 38.739 39.000 0.291 0.000 0.984 123 F HN 0.071 nan 8.300 nan 0.000 0.477 124 D N -0.041 120.523 120.400 0.273 0.000 2.144 124 D HA -0.143 4.497 4.640 0.000 0.000 0.199 124 D C 2.372 178.648 176.300 -0.041 0.000 0.984 124 D CA 1.236 55.348 54.000 0.186 0.000 0.834 124 D CB -0.323 40.600 40.800 0.205 0.000 0.955 124 D HN 0.367 nan 8.370 nan 0.000 0.465 125 R N 0.312 120.759 120.500 -0.087 0.000 2.092 125 R HA -0.047 4.293 4.340 0.000 0.000 0.231 125 R C 2.372 178.492 176.300 -0.301 0.000 1.119 125 R CA 0.843 56.855 56.100 -0.147 0.000 0.970 125 R CB -0.123 30.127 30.300 -0.085 0.000 0.864 125 R HN 0.303 nan 8.270 nan 0.000 0.440 126 Q N -0.683 118.817 119.800 -0.500 0.000 2.119 126 Q HA -0.180 4.160 4.340 0.000 0.000 0.201 126 Q C 1.692 177.030 176.000 -1.103 0.000 0.972 126 Q CA 1.219 56.528 55.803 -0.823 0.000 0.847 126 Q CB -0.123 27.997 28.738 -1.031 0.000 0.903 126 Q HN 0.310 nan 8.270 nan 0.000 0.433 127 Y N 1.355 120.994 120.300 -1.101 0.000 2.200 127 Y HA -0.182 4.368 4.550 0.000 0.000 0.290 127 Y C 2.270 177.944 175.900 -0.377 0.000 1.137 127 Y CA 1.479 59.140 58.100 -0.732 0.000 1.163 127 Y CB -0.562 37.699 38.460 -0.333 0.000 0.988 127 Y HN 0.011 nan 8.280 nan 0.000 0.518 128 T N 0.691 115.085 114.554 -0.266 0.000 2.746 128 T HA -0.173 4.177 4.350 0.000 0.000 0.267 128 T C 2.145 176.726 174.700 -0.199 0.000 1.039 128 T CA 1.606 63.565 62.100 -0.235 0.000 1.142 128 T CB -0.691 68.080 68.868 -0.161 0.000 0.866 128 T HN 0.420 nan 8.240 nan 0.000 0.444 129 A N 1.155 123.840 122.820 -0.225 0.000 1.898 129 A HA -0.067 4.254 4.320 0.000 0.000 0.216 129 A C 2.621 180.121 177.584 -0.141 0.000 1.181 129 A CA 1.892 53.827 52.037 -0.170 0.000 0.620 129 A CB -0.815 18.073 19.000 -0.187 0.000 0.819 129 A HN 0.437 nan 8.150 nan 0.000 0.442 130 S N -0.400 115.172 115.700 -0.213 0.000 2.355 130 S HA -0.143 4.327 4.470 0.000 0.000 0.222 130 S C 2.079 176.680 174.600 0.003 0.000 1.031 130 S CA 1.315 59.465 58.200 -0.084 0.000 0.993 130 S CB -0.327 62.824 63.200 -0.083 0.000 0.859 130 S HN 0.590 nan 8.310 nan 0.000 0.453 131 R N 1.237 121.713 120.500 -0.040 0.000 2.091 131 R HA -0.068 4.272 4.340 0.000 0.000 0.238 131 R C 2.572 178.866 176.300 -0.010 0.000 1.136 131 R CA 1.350 57.429 56.100 -0.035 0.000 0.959 131 R CB -0.547 29.657 30.300 -0.160 0.000 0.856 131 R HN 0.416 nan 8.270 nan 0.000 0.437 132 A N 0.566 123.363 122.820 -0.038 0.000 1.877 132 A HA -0.121 4.199 4.320 0.000 0.000 0.216 132 A C 2.307 179.907 177.584 0.026 0.000 1.186 132 A CA 1.406 53.432 52.037 -0.018 0.000 0.620 132 A CB -0.707 18.268 19.000 -0.041 0.000 0.822 132 A HN 0.202 nan 8.150 nan 0.000 0.443 133 V N -0.216 119.730 119.914 0.053 0.000 2.427 133 V HA -0.141 3.979 4.120 0.000 0.000 0.248 133 V C 2.821 179.024 176.094 0.182 0.000 1.051 133 V CA 2.135 64.514 62.300 0.132 0.000 1.048 133 V CB -0.682 31.261 31.823 0.200 0.000 0.666 133 V HN 0.598 nan 8.190 nan 0.000 0.456 134 A N -0.138 122.772 122.820 0.151 0.000 1.933 134 A HA -0.261 4.059 4.320 0.000 0.000 0.218 134 A C 2.360 180.036 177.584 0.153 0.000 1.175 134 A CA 2.023 54.164 52.037 0.173 0.000 0.628 134 A CB -0.678 18.427 19.000 0.176 0.000 0.814 134 A HN 0.569 nan 8.150 nan 0.000 0.444 135 R N -0.475 120.093 120.500 0.113 0.000 2.105 135 R HA -0.151 4.189 4.340 0.000 0.000 0.239 135 R C 1.756 178.107 176.300 0.084 0.000 1.135 135 R CA 1.598 57.750 56.100 0.087 0.000 0.967 135 R CB -0.118 30.212 30.300 0.050 0.000 0.861 135 R HN 0.462 nan 8.270 nan 0.000 0.442 136 E N -0.094 120.166 120.200 0.100 0.000 2.152 136 E HA -0.106 4.244 4.350 0.000 0.000 0.192 136 E C 2.046 178.800 176.600 0.256 0.000 0.983 136 E CA 0.826 57.302 56.400 0.125 0.000 0.818 136 E CB -0.113 29.606 29.700 0.031 0.000 0.758 136 E HN 0.194 nan 8.360 nan 0.000 0.467 137 V N 1.549 121.611 119.914 0.247 0.000 2.343 137 V HA -0.232 3.888 4.120 0.000 0.000 0.247 137 V C 2.490 178.608 176.094 0.041 0.000 1.051 137 V CA 1.343 63.711 62.300 0.113 0.000 1.036 137 V CB -0.498 31.387 31.823 0.103 0.000 0.654 137 V HN 0.188 nan 8.190 nan 0.000 0.451 138 L N -0.620 120.636 121.223 0.056 0.000 2.017 138 L HA -0.175 4.166 4.340 0.000 0.000 0.208 138 L C 2.730 179.606 176.870 0.010 0.000 1.073 138 L CA 1.803 56.648 54.840 0.009 0.000 0.745 138 L CB -0.583 41.477 42.059 0.003 0.000 0.894 138 L HN 0.218 nan 8.230 nan 0.000 0.432 139 R N 0.129 120.651 120.500 0.035 0.000 2.081 139 R HA -0.147 4.193 4.340 0.000 0.000 0.235 139 R C 2.318 178.634 176.300 0.027 0.000 1.131 139 R CA 1.355 57.471 56.100 0.027 0.000 0.960 139 R CB -0.234 30.084 30.300 0.030 0.000 0.856 139 R HN 0.347 nan 8.270 nan 0.000 0.436 140 A N -0.114 122.740 122.820 0.056 0.000 2.019 140 A HA -0.121 4.199 4.320 0.000 0.000 0.219 140 A C 1.864 179.440 177.584 -0.013 0.000 1.164 140 A CA 1.834 53.900 52.037 0.047 0.000 0.644 140 A CB -0.460 18.615 19.000 0.126 0.000 0.805 140 A HN 0.576 nan 8.150 nan 0.000 0.449 141 T N -4.670 109.865 114.554 -0.031 0.000 3.105 141 T HA 0.420 4.770 4.350 0.000 0.000 0.253 141 T C 1.202 175.886 174.700 -0.026 0.000 1.047 141 T CA 0.908 62.983 62.100 -0.042 0.000 0.944 141 T CB -0.030 68.803 68.868 -0.058 0.000 1.016 141 T HN 1.621 nan 8.240 nan 0.000 0.544 142 G N 1.452 110.242 108.800 -0.017 0.000 2.225 142 G HA2 -0.238 3.723 3.960 0.000 0.000 0.267 142 G HA3 -0.238 3.723 3.960 0.000 0.000 0.267 142 G C 0.016 174.904 174.900 -0.019 0.000 1.024 142 G CA 0.279 45.370 45.100 -0.014 0.000 0.784 142 G HN 0.678 nan 8.290 nan 0.000 0.507 143 T N 0.100 114.638 114.554 -0.028 0.000 2.749 143 T HA 0.506 4.856 4.350 0.000 0.000 0.287 143 T C -0.071 174.597 174.700 -0.052 0.000 0.970 143 T CA -0.159 61.915 62.100 -0.044 0.000 0.980 143 T CB 1.851 70.678 68.868 -0.068 0.000 0.924 143 T HN 0.417 nan 8.240 nan 0.000 0.456 144 E N 4.593 124.767 120.200 -0.043 0.000 2.102 144 E HA 0.411 4.761 4.350 0.000 0.000 0.263 144 E C -2.454 174.118 176.600 -0.047 0.000 0.894 144 E CA -2.055 54.323 56.400 -0.038 0.000 0.746 144 E CB 0.583 30.277 29.700 -0.011 0.000 1.129 144 E HN 0.253 nan 8.360 nan 0.000 0.416 145 P HA 0.041 nan 4.420 nan 0.000 0.268 145 P C -0.738 176.592 177.300 0.049 0.000 1.208 145 P CA -0.243 62.817 63.100 -0.066 0.000 0.777 145 P CB 0.521 32.058 31.700 -0.271 0.000 0.875 146 D N 0.797 121.255 120.400 0.096 0.000 2.531 146 D HA 0.251 4.891 4.640 0.000 0.000 0.239 146 D C 1.403 177.778 176.300 0.126 0.000 1.144 146 D CA 2.012 56.060 54.000 0.081 0.000 0.869 146 D CB -0.290 40.534 40.800 0.040 0.000 1.160 146 D HN 0.644 nan 8.370 nan 0.000 0.484 147 G N 2.123 110.979 108.800 0.093 0.000 2.195 147 G HA2 0.023 3.983 3.960 0.000 0.000 0.246 147 G HA3 0.023 3.983 3.960 0.000 0.000 0.246 147 G C 0.726 175.693 174.900 0.111 0.000 0.984 147 G CA 0.025 45.190 45.100 0.109 0.000 0.633 147 G HN 1.603 nan 8.290 nan 0.000 0.525 148 G N -2.398 106.460 108.800 0.097 0.000 2.662 148 G HA2 0.169 4.129 3.960 0.000 0.000 0.686 148 G HA3 0.169 4.129 3.960 0.000 0.000 0.686 148 G C 0.690 175.658 174.900 0.112 0.000 1.271 148 G CA 0.076 45.225 45.100 0.082 0.000 0.816 148 G HN 1.269 nan 8.290 nan 0.000 0.608 149 V N 0.748 120.713 119.914 0.085 0.000 2.295 149 V HA -0.113 4.008 4.120 0.000 0.000 0.246 149 V C 2.668 178.863 176.094 0.169 0.000 1.049 149 V CA 2.699 65.070 62.300 0.117 0.000 1.024 149 V CB -0.466 31.401 31.823 0.073 0.000 0.648 149 V HN 0.752 nan 8.190 nan 0.000 0.447 150 E N 0.333 120.601 120.200 0.114 0.000 2.152 150 E HA -0.088 4.262 4.350 0.000 0.000 0.192 150 E C 2.321 178.989 176.600 0.113 0.000 0.983 150 E CA 1.321 57.779 56.400 0.096 0.000 0.818 150 E CB -0.459 29.275 29.700 0.058 0.000 0.758 150 E HN 0.566 nan 8.360 nan 0.000 0.467 151 A N 0.785 123.685 122.820 0.134 0.000 1.969 151 A HA -0.153 4.168 4.320 0.000 0.000 0.218 151 A C 2.017 179.711 177.584 0.183 0.000 1.169 151 A CA 0.933 53.056 52.037 0.142 0.000 0.635 151 A CB -0.726 18.360 19.000 0.144 0.000 0.810 151 A HN 0.267 nan 8.150 nan 0.000 0.445 152 F N 0.480 120.471 119.950 0.067 0.000 2.171 152 F HA -0.083 4.444 4.527 -0.000 0.000 0.300 152 F C 1.685 177.495 175.800 0.016 0.000 1.090 152 F CA 1.626 59.648 58.000 0.037 0.000 1.293 152 F CB -0.101 38.906 39.000 0.010 0.000 1.013 152 F HN 0.127 nan 8.300 nan 0.000 0.486 153 L N -0.424 120.832 121.223 0.054 0.000 2.509 153 L HA 0.008 4.348 4.340 0.000 0.000 0.222 153 L C 0.158 177.028 176.870 0.000 0.000 1.123 153 L CA 0.305 55.122 54.840 -0.039 0.000 0.856 153 L CB -0.532 41.563 42.059 0.059 0.000 0.985 153 L HN 0.004 nan 8.230 nan 0.000 0.456 154 D N 0.754 121.176 120.400 0.036 0.000 2.453 154 D HA 0.191 4.831 4.640 0.000 0.000 0.223 154 D C 0.114 176.473 176.300 0.098 0.000 1.183 154 D CA -0.354 53.704 54.000 0.096 0.000 0.933 154 D CB 0.288 41.136 40.800 0.081 0.000 1.038 154 D HN 0.261 nan 8.370 nan 0.000 0.513 155 C N 1.796 121.187 119.300 0.151 0.000 4.197 155 C HA 0.646 5.107 4.460 0.000 0.000 0.295 155 C C -0.111 174.884 174.990 0.010 0.000 4.338 155 C CA -0.650 58.384 59.018 0.026 0.000 1.690 155 C CB 1.060 28.720 27.740 -0.134 0.000 5.072 155 C HN 0.374 nan 8.230 nan 0.000 0.532 156 E N 1.993 122.127 120.200 -0.109 0.000 3.786 156 E HA 0.359 4.709 4.350 0.000 0.000 0.215 156 E C -2.568 173.833 176.600 -0.331 0.000 1.188 156 E CA -1.296 54.981 56.400 -0.205 0.000 1.248 156 E CB 0.567 30.125 29.700 -0.237 0.000 1.260 156 E HN 0.559 nan 8.360 nan 0.000 0.426 157 P HA 0.155 nan 4.420 nan 0.000 0.272 157 P C -0.319 176.740 177.300 -0.401 0.000 1.230 157 P CA -0.589 62.242 63.100 -0.449 0.000 0.788 157 P CB 1.245 32.553 31.700 -0.652 0.000 0.949 158 L N 2.759 123.705 121.223 -0.461 0.000 2.438 158 L HA 0.505 4.845 4.340 0.000 0.000 0.270 158 L C -1.506 175.197 176.870 -0.279 0.000 0.972 158 L CA -0.930 53.772 54.840 -0.231 0.000 0.831 158 L CB 1.638 43.650 42.059 -0.078 0.000 1.273 158 L HN 0.164 nan 8.230 nan 0.000 0.405 159 L N 5.321 126.505 121.223 -0.065 0.000 2.296 159 L HA 0.675 5.015 4.340 0.000 0.000 0.286 159 L C -0.904 176.091 176.870 0.208 0.000 1.023 159 L CA -0.039 54.858 54.840 0.095 0.000 0.812 159 L CB 1.142 43.482 42.059 0.469 0.000 1.223 159 L HN 0.650 nan 8.230 nan 0.000 0.421 160 R N 5.056 125.686 120.500 0.218 0.000 2.476 160 R HA 0.372 4.712 4.340 0.000 0.000 0.305 160 R C -1.665 174.869 176.300 0.390 0.000 0.965 160 R CA -0.602 55.657 56.100 0.264 0.000 0.867 160 R CB 1.893 32.312 30.300 0.199 0.000 1.176 160 R HN 0.609 nan 8.270 nan 0.000 0.447 161 F N 2.499 122.670 119.950 0.368 0.000 2.404 161 F HA 0.553 5.080 4.527 0.000 0.000 0.354 161 F C -0.051 175.977 175.800 0.378 0.000 1.122 161 F CA -0.335 57.938 58.000 0.455 0.000 1.080 161 F CB 0.783 40.158 39.000 0.626 0.000 1.131 161 F HN 0.489 nan 8.300 nan 0.000 0.471 162 R N 4.917 125.340 120.500 -0.130 0.000 2.534 162 R HA 0.496 4.836 4.340 0.000 0.000 0.301 162 R C -2.243 173.890 176.300 -0.279 0.000 0.961 162 R CA -0.725 55.282 56.100 -0.154 0.000 0.871 162 R CB 0.847 30.967 30.300 -0.299 0.000 1.170 162 R HN 0.819 nan 8.270 nan 0.000 0.446 163 Y N 2.213 122.443 120.300 -0.117 0.000 2.330 163 Y HA 0.749 5.299 4.550 0.000 0.000 0.336 163 Y C -1.364 174.380 175.900 -0.260 0.000 1.036 163 Y CA -1.676 56.443 58.100 0.032 0.000 1.125 163 Y CB 1.226 39.926 38.460 0.400 0.000 1.194 163 Y HN 0.531 nan 8.280 nan 0.000 0.469 164 F N 7.676 127.133 119.950 -0.822 0.000 2.482 164 F HA 0.519 5.047 4.527 0.000 0.000 0.331 164 F C -2.141 173.106 175.800 -0.921 0.000 1.115 164 F CA -2.424 55.196 58.000 -0.633 0.000 0.955 164 F CB 1.511 40.338 39.000 -0.289 0.000 1.136 164 F HN 0.420 nan 8.300 nan 0.000 0.452 165 P HA 0.047 nan 4.420 nan 0.000 0.274 165 P C -0.581 176.702 177.300 -0.028 0.000 1.256 165 P CA -0.484 62.550 63.100 -0.111 0.000 0.795 165 P CB 0.942 32.679 31.700 0.062 0.000 1.038 179 R N 0.182 120.680 120.500 -0.003 0.000 2.161 179 R HA 0.301 4.641 4.340 0.000 0.000 0.213 179 R C 0.248 176.580 176.300 0.054 0.000 1.055 179 R CA 0.806 56.916 56.100 0.015 0.000 0.996 179 R CB 0.220 30.501 30.300 -0.031 0.000 0.901 179 R HN 0.612 nan 8.270 nan 0.000 0.456 180 M N -0.318 119.322 119.600 0.068 0.000 2.271 180 M HA 0.649 5.129 4.480 0.000 0.000 0.285 180 M C -1.341 175.034 176.300 0.125 0.000 1.059 180 M CA -0.641 54.729 55.300 0.116 0.000 0.940 180 M CB 2.103 34.809 32.600 0.178 0.000 1.636 180 M HN 0.200 nan 8.290 nan 0.000 0.460 181 A N 5.622 128.499 122.820 0.095 0.000 2.425 181 A HA 0.629 4.950 4.320 0.000 0.000 0.242 181 A C -2.617 175.078 177.584 0.185 0.000 1.077 181 A CA -0.981 51.103 52.037 0.078 0.000 0.781 181 A CB -0.657 18.366 19.000 0.038 0.000 1.020 181 A HN 0.563 nan 8.150 nan 0.000 0.494 182 P HA 0.268 nan 4.420 nan 0.000 0.268 182 P C -0.561 176.807 177.300 0.113 0.000 1.204 182 P CA 0.711 63.893 63.100 0.137 0.000 0.768 182 P CB 0.459 32.247 31.700 0.146 0.000 0.842 183 H N 0.565 119.571 119.070 -0.106 0.000 2.932 183 H HA 0.399 4.955 4.556 0.000 0.000 0.307 183 H C -1.389 173.807 175.328 -0.220 0.000 1.391 183 H CA -0.849 55.112 56.048 -0.145 0.000 1.130 183 H CB 0.371 30.012 29.762 -0.201 0.000 1.836 183 H HN 0.425 nan 8.280 nan 0.000 0.522 184 Y N -0.350 119.866 120.300 -0.140 0.000 2.549 184 Y HA 0.592 5.142 4.550 0.000 0.000 0.339 184 Y C -0.876 175.134 175.900 0.183 0.000 1.053 184 Y CA -1.212 56.824 58.100 -0.106 0.000 1.105 184 Y CB 0.851 39.297 38.460 -0.024 0.000 1.258 184 Y HN 0.382 nan 8.280 nan 0.000 0.478 185 D N 1.588 122.189 120.400 0.335 0.000 2.264 185 D HA 0.310 4.950 4.640 0.000 0.000 0.249 185 D C 0.289 176.762 176.300 0.288 0.000 1.070 185 D CA -0.290 53.905 54.000 0.326 0.000 0.912 185 D CB 1.624 42.701 40.800 0.461 0.000 1.193 185 D HN 0.732 nan 8.370 nan 0.000 0.427 186 L N 0.813 122.157 121.223 0.201 0.000 2.700 186 L HA 0.096 4.437 4.340 0.000 0.000 0.234 186 L C 0.894 177.949 176.870 0.307 0.000 1.156 186 L CA -0.118 54.893 54.840 0.286 0.000 0.946 186 L CB -0.291 41.881 42.059 0.188 0.000 1.216 186 L HN 0.269 nan 8.230 nan 0.000 0.493 187 S N -0.748 115.111 115.700 0.265 0.000 2.617 187 S HA 0.108 4.578 4.470 0.000 0.000 0.259 187 S C 0.931 175.664 174.600 0.222 0.000 1.301 187 S CA -0.530 57.807 58.200 0.228 0.000 0.984 187 S CB 1.268 64.656 63.200 0.314 0.000 0.954 187 S HN 0.155 nan 8.310 nan 0.000 0.572 188 M N 1.293 120.981 119.600 0.146 0.000 2.062 188 M HA 0.131 4.612 4.480 0.000 0.000 0.259 188 M C 0.363 176.779 176.300 0.193 0.000 1.076 188 M CA 1.902 57.299 55.300 0.162 0.000 1.122 188 M CB -0.802 31.855 32.600 0.096 0.000 1.312 188 M HN 0.869 nan 8.290 nan 0.000 0.412 189 V N -3.134 116.893 119.914 0.188 0.000 3.078 189 V HA 0.766 4.887 4.120 0.000 0.000 0.311 189 V C -0.856 175.367 176.094 0.214 0.000 1.138 189 V CA -0.631 61.782 62.300 0.188 0.000 1.007 189 V CB 1.641 33.555 31.823 0.151 0.000 1.045 189 V HN 0.242 nan 8.190 nan 0.000 0.432 190 T N 4.098 118.764 114.554 0.187 0.000 2.841 190 T HA 0.719 5.069 4.350 0.000 0.000 0.285 190 T C -0.936 173.773 174.700 0.014 0.000 0.991 190 T CA -0.207 61.986 62.100 0.155 0.000 0.966 190 T CB 1.221 70.232 68.868 0.238 0.000 0.962 190 T HN 0.610 nan 8.240 nan 0.000 0.438 191 L N 3.908 125.136 121.223 0.008 0.000 2.295 191 L HA 0.604 4.945 4.340 0.000 0.000 0.285 191 L C -0.394 176.424 176.870 -0.087 0.000 1.035 191 L CA -0.274 54.514 54.840 -0.087 0.000 0.806 191 L CB 1.078 43.077 42.059 -0.100 0.000 1.214 191 L HN 0.606 nan 8.230 nan 0.000 0.426 192 I N 3.274 123.753 120.570 -0.152 0.000 2.447 192 I HA 0.379 4.549 4.170 0.000 0.000 0.287 192 I C -0.528 175.569 176.117 -0.033 0.000 1.023 192 I CA -0.567 60.674 61.300 -0.098 0.000 1.083 192 I CB 1.701 39.591 38.000 -0.183 0.000 1.245 192 I HN 0.521 nan 8.210 nan 0.000 0.434 193 Q N 6.089 125.929 119.800 0.067 0.000 2.331 193 Q HA 0.480 4.821 4.340 0.000 0.000 0.267 193 Q C -1.181 174.927 176.000 0.179 0.000 1.006 193 Q CA -0.677 55.212 55.803 0.142 0.000 0.818 193 Q CB 2.889 31.749 28.738 0.204 0.000 1.276 193 Q HN 0.562 nan 8.270 nan 0.000 0.450 194 Q N 0.469 120.396 119.800 0.212 0.000 2.297 194 Q HA 0.535 4.876 4.340 0.000 0.000 0.269 194 Q C -0.461 175.631 176.000 0.153 0.000 1.051 194 Q CA -0.778 55.132 55.803 0.178 0.000 0.869 194 Q CB 1.917 30.749 28.738 0.157 0.000 1.346 194 Q HN 0.607 nan 8.270 nan 0.000 0.457 195 T N -1.641 112.916 114.554 0.004 0.000 2.895 195 T HA 0.614 4.964 4.350 0.000 0.000 0.283 195 T C -2.511 172.030 174.700 -0.266 0.000 1.014 195 T CA -2.112 59.842 62.100 -0.243 0.000 1.037 195 T CB 1.347 70.171 68.868 -0.074 0.000 1.006 195 T HN 0.288 nan 8.240 nan 0.000 0.468 196 P HA 0.293 nan 4.420 nan 0.000 0.276 196 P C -0.295 176.970 177.300 -0.059 0.000 1.252 196 P CA -0.616 62.359 63.100 -0.209 0.000 0.802 196 P CB 0.504 32.063 31.700 -0.234 0.000 1.035 197 C N 1.259 120.572 119.300 0.022 0.000 2.648 197 C HA 0.242 4.702 4.460 0.000 0.000 0.419 197 C C 2.367 177.391 174.990 0.057 0.000 1.352 197 C CA 0.502 59.562 59.018 0.071 0.000 1.816 197 C CB -0.562 27.268 27.740 0.150 0.000 2.598 197 C HN 0.702 nan 8.230 nan 0.000 0.598 198 A N 3.728 126.582 122.820 0.057 0.000 1.978 198 A HA -0.187 4.134 4.320 0.000 0.000 0.220 198 A C 1.915 179.535 177.584 0.059 0.000 1.170 198 A CA 2.216 54.284 52.037 0.051 0.000 0.636 198 A CB -0.469 18.564 19.000 0.055 0.000 0.810 198 A HN 0.977 nan 8.150 nan 0.000 0.448 199 N N -1.303 117.441 118.700 0.073 0.000 2.461 199 N HA 0.244 4.984 4.740 0.000 0.000 0.188 199 N C 1.044 176.615 175.510 0.103 0.000 1.134 199 N CA 1.255 54.353 53.050 0.080 0.000 0.878 199 N CB -0.398 38.133 38.487 0.074 0.000 0.972 199 N HN 0.799 nan 8.380 nan 0.000 0.456 200 G N -0.747 108.116 108.800 0.105 0.000 2.179 200 G HA2 -0.314 3.647 3.960 0.000 0.000 0.260 200 G HA3 -0.314 3.647 3.960 0.000 0.000 0.260 200 G C -0.163 174.813 174.900 0.126 0.000 0.977 200 G CA 0.158 45.318 45.100 0.100 0.000 0.641 200 G HN 0.475 nan 8.290 nan 0.000 0.533 201 F N 1.778 121.742 119.950 0.025 0.000 2.572 201 F HA 0.456 4.983 4.527 0.000 0.000 0.370 201 F C 0.656 176.475 175.800 0.031 0.000 1.103 201 F CA -0.176 57.839 58.000 0.025 0.000 1.286 201 F CB 0.936 39.944 39.000 0.014 0.000 1.105 201 F HN 0.049 nan 8.300 nan 0.000 0.583 202 V N 7.470 126.954 119.914 -0.715 0.000 2.348 202 V HA 0.137 4.258 4.120 0.000 0.000 0.270 202 V C 0.454 176.070 176.094 -0.797 0.000 1.037 202 V CA 0.041 62.029 62.300 -0.520 0.000 0.872 202 V CB 0.678 32.331 31.823 -0.284 0.000 1.002 202 V HN 0.985 nan 8.190 nan 0.000 0.464 203 S N 4.016 119.500 115.700 -0.360 0.000 2.427 203 S HA 0.148 4.618 4.470 0.000 0.000 0.224 203 S C 0.590 175.197 174.600 0.012 0.000 1.047 203 S CA 0.059 58.205 58.200 -0.090 0.000 0.953 203 S CB 0.038 63.289 63.200 0.085 0.000 0.824 203 S HN 0.505 nan 8.310 nan 0.000 0.502 204 L N 2.995 124.224 121.223 0.010 0.000 2.367 204 L HA 0.325 4.666 4.340 0.000 0.000 0.275 204 L C -0.417 176.497 176.870 0.074 0.000 1.129 204 L CA 0.552 55.441 54.840 0.082 0.000 0.839 204 L CB 0.369 42.477 42.059 0.082 0.000 1.133 204 L HN 0.150 nan 8.230 nan 0.000 0.453 205 Q N 3.797 123.648 119.800 0.085 0.000 2.389 205 Q HA 0.825 5.165 4.340 0.000 0.000 0.277 205 Q C -1.426 174.601 176.000 0.045 0.000 1.082 205 Q CA -0.958 54.877 55.803 0.053 0.000 0.810 205 Q CB 2.266 31.043 28.738 0.065 0.000 1.374 205 Q HN 0.810 nan 8.270 nan 0.000 0.422 206 A N 1.287 124.096 122.820 -0.018 0.000 2.454 206 A HA 0.443 4.763 4.320 0.000 0.000 0.302 206 A C -0.895 176.258 177.584 -0.719 0.000 1.079 206 A CA -0.633 51.272 52.037 -0.220 0.000 0.731 206 A CB 1.690 20.695 19.000 0.009 0.000 1.299 206 A HN 0.647 nan 8.150 nan 0.000 0.413 207 E N 1.207 120.751 120.200 -1.095 0.000 2.299 207 E HA 0.371 4.721 4.350 0.000 0.000 0.272 207 E C -1.338 175.029 176.600 -0.388 0.000 1.043 207 E CA 0.325 56.161 56.400 -0.941 0.000 0.895 207 E CB 0.477 29.767 29.700 -0.683 0.000 1.011 207 E HN 0.356 nan 8.360 nan 0.000 0.432 208 V N 3.231 122.983 119.914 -0.269 0.000 2.524 208 V HA 0.360 4.480 4.120 0.000 0.000 0.297 208 V C 0.705 176.748 176.094 -0.085 0.000 1.035 208 V CA -0.271 61.954 62.300 -0.125 0.000 0.867 208 V CB 1.477 33.259 31.823 -0.069 0.000 1.004 208 V HN 0.856 nan 8.190 nan 0.000 0.426 209 G N 3.226 111.990 108.800 -0.060 0.000 2.249 209 G HA2 0.070 4.030 3.960 0.000 0.000 0.273 209 G HA3 0.070 4.030 3.960 0.000 0.000 0.273 209 G C 1.177 176.058 174.900 -0.031 0.000 1.036 209 G CA 0.768 45.847 45.100 -0.035 0.000 0.824 209 G HN 2.482 nan 8.290 nan 0.000 0.504 210 G N -2.491 106.279 108.800 -0.050 0.000 2.148 210 G HA2 0.263 4.223 3.960 0.000 0.000 0.254 210 G HA3 0.263 4.223 3.960 0.000 0.000 0.254 210 G C 0.508 175.413 174.900 0.009 0.000 0.981 210 G CA 1.214 46.301 45.100 -0.022 0.000 0.670 210 G HN 2.443 nan 8.290 nan 0.000 0.528 211 A N -0.819 121.987 122.820 -0.023 0.000 2.449 211 A HA 0.799 5.119 4.320 0.000 0.000 0.302 211 A C -0.466 177.112 177.584 -0.010 0.000 1.048 211 A CA -0.798 51.271 52.037 0.054 0.000 0.708 211 A CB 1.054 20.084 19.000 0.051 0.000 1.274 211 A HN 0.647 nan 8.150 nan 0.000 0.410 212 F N 1.377 121.347 119.950 0.033 0.000 2.495 212 F HA 0.435 4.962 4.527 0.000 0.000 0.365 212 F C 1.033 176.839 175.800 0.011 0.000 1.090 212 F CA 1.154 59.163 58.000 0.015 0.000 1.235 212 F CB 1.358 40.390 39.000 0.054 0.000 1.119 212 F HN 0.455 nan 8.300 nan 0.000 0.562 213 T N 3.223 117.804 114.554 0.045 0.000 2.861 213 T HA 0.214 4.565 4.350 0.000 0.000 0.287 213 T C -0.949 173.779 174.700 0.047 0.000 1.003 213 T CA -0.892 61.230 62.100 0.038 0.000 0.977 213 T CB 1.186 70.051 68.868 -0.005 0.000 0.996 213 T HN 0.244 nan 8.240 nan 0.000 0.448 214 D N 1.968 122.394 120.400 0.043 0.000 2.443 214 D HA 0.198 4.838 4.640 0.000 0.000 0.239 214 D C -0.256 176.073 176.300 0.047 0.000 1.136 214 D CA 0.349 54.364 54.000 0.025 0.000 0.879 214 D CB 0.496 41.296 40.800 0.001 0.000 1.195 214 D HN 0.314 nan 8.370 nan 0.000 0.443 215 L N 4.652 125.903 121.223 0.047 0.000 2.457 215 L HA 0.299 4.639 4.340 0.000 0.000 0.252 215 L C -2.222 174.720 176.870 0.120 0.000 1.132 215 L CA -1.682 53.210 54.840 0.087 0.000 0.938 215 L CB 1.350 43.399 42.059 -0.018 0.000 1.246 215 L HN 0.136 nan 8.230 nan 0.000 0.476 216 P HA -0.020 nan 4.420 nan 0.000 0.274 216 P C -0.617 176.794 177.300 0.184 0.000 1.237 216 P CA -0.322 62.847 63.100 0.115 0.000 0.793 216 P CB 0.603 32.331 31.700 0.047 0.000 0.977 217 Y N 2.548 122.873 120.300 0.042 0.000 2.811 217 Y HA -0.010 4.540 4.550 0.000 0.000 0.334 217 Y C 0.250 176.147 175.900 -0.005 0.000 1.247 217 Y CA 0.683 58.809 58.100 0.044 0.000 1.526 217 Y CB 0.324 38.803 38.460 0.032 0.000 1.284 217 Y HN 0.236 nan 8.280 nan 0.000 0.586 218 R N 7.239 127.426 120.500 -0.522 0.000 2.502 218 R HA 0.212 4.553 4.340 0.000 0.000 0.300 218 R C -2.275 173.577 176.300 -0.747 0.000 0.984 218 R CA -1.800 53.922 56.100 -0.631 0.000 0.882 218 R CB 1.717 31.744 30.300 -0.455 0.000 1.180 218 R HN 0.442 nan 8.270 nan 0.000 0.444 219 P HA -0.152 nan 4.420 nan 0.000 0.222 219 P C 0.534 177.718 177.300 -0.193 0.000 1.147 219 P CA 1.183 64.043 63.100 -0.400 0.000 0.790 219 P CB 0.257 31.833 31.700 -0.207 0.000 0.780 220 D N -1.661 118.622 120.400 -0.195 0.000 2.349 220 D HA 0.235 4.875 4.640 0.000 0.000 0.214 220 D C 0.335 176.587 176.300 -0.081 0.000 1.063 220 D CA -0.150 53.780 54.000 -0.117 0.000 0.847 220 D CB 0.328 41.059 40.800 -0.115 0.000 0.933 220 D HN 0.013 nan 8.370 nan 0.000 0.513 221 A N -0.187 122.587 122.820 -0.077 0.000 2.606 221 A HA 0.556 4.876 4.320 0.000 0.000 0.293 221 A C -1.554 176.068 177.584 0.063 0.000 1.082 221 A CA -0.737 51.306 52.037 0.010 0.000 0.685 221 A CB 2.130 21.148 19.000 0.030 0.000 1.284 221 A HN 0.066 nan 8.150 nan 0.000 0.408 222 V N 1.456 121.414 119.914 0.073 0.000 2.630 222 V HA 0.686 4.806 4.120 0.000 0.000 0.305 222 V C -0.777 175.294 176.094 -0.039 0.000 1.046 222 V CA -0.750 61.562 62.300 0.021 0.000 0.934 222 V CB 1.418 33.221 31.823 -0.033 0.000 1.003 222 V HN 1.060 nan 8.190 nan 0.000 0.451 223 L N 6.982 128.078 121.223 -0.211 0.000 2.290 223 L HA 0.549 4.889 4.340 0.000 0.000 0.284 223 L C -0.458 176.053 176.870 -0.599 0.000 1.078 223 L CA 0.453 54.943 54.840 -0.584 0.000 0.815 223 L CB 1.365 42.970 42.059 -0.756 0.000 1.162 223 L HN 0.493 nan 8.230 nan 0.000 0.435 224 V N 6.067 125.542 119.914 -0.733 0.000 2.398 224 V HA 0.412 4.532 4.120 0.000 0.000 0.286 224 V C -0.397 175.292 176.094 -0.675 0.000 1.026 224 V CA -0.415 61.464 62.300 -0.702 0.000 0.868 224 V CB 1.034 32.284 31.823 -0.954 0.000 0.982 224 V HN 0.486 nan 8.190 nan 0.000 0.443 225 F N 2.507 122.262 119.950 -0.325 0.000 2.443 225 F HA 0.495 5.022 4.527 0.000 0.000 0.335 225 F C 0.633 176.381 175.800 -0.086 0.000 1.104 225 F CA -0.850 57.015 58.000 -0.225 0.000 1.013 225 F CB 1.114 39.988 39.000 -0.211 0.000 1.136 225 F HN 0.372 nan 8.300 nan 0.000 0.470 226 C N 2.373 121.785 119.300 0.186 0.000 2.536 226 C HA 0.680 5.140 4.460 0.000 0.000 0.396 226 C C 0.993 176.116 174.990 0.222 0.000 1.279 226 C CA -0.494 58.636 59.018 0.187 0.000 2.148 226 C CB -0.100 27.738 27.740 0.163 0.000 2.584 226 C HN 0.980 nan 8.230 nan 0.000 0.579 227 G N 0.858 109.805 108.800 0.245 0.000 2.667 227 G HA2 0.537 4.497 3.960 0.000 0.000 0.310 227 G HA3 0.537 4.497 3.960 0.000 0.000 0.310 227 G C 0.722 175.812 174.900 0.317 0.000 1.259 227 G CA 0.159 45.439 45.100 0.301 0.000 1.019 227 G HN 0.934 nan 8.290 nan 0.000 0.496 228 A N -0.466 122.612 122.820 0.429 0.000 2.070 228 A HA 0.008 4.328 4.320 0.000 0.000 0.220 228 A C 2.123 179.977 177.584 0.451 0.000 1.159 228 A CA 1.000 53.347 52.037 0.517 0.000 0.656 228 A CB -0.322 19.147 19.000 0.781 0.000 0.800 228 A HN 0.453 nan 8.150 nan 0.000 0.453 229 I N -0.333 120.455 120.570 0.363 0.000 2.546 229 I HA -0.175 3.995 4.170 0.000 0.000 0.255 229 I C 2.825 179.048 176.117 0.176 0.000 1.163 229 I CA 1.185 62.632 61.300 0.246 0.000 1.457 229 I CB -1.451 36.681 38.000 0.220 0.000 1.092 229 I HN 0.372 nan 8.210 nan 0.000 0.434 230 A N 0.778 123.715 122.820 0.195 0.000 1.902 230 A HA -0.194 4.126 4.320 0.000 0.000 0.217 230 A C 2.418 180.072 177.584 0.117 0.000 1.181 230 A CA 2.384 54.507 52.037 0.144 0.000 0.623 230 A CB -1.007 18.080 19.000 0.145 0.000 0.818 230 A HN 0.389 nan 8.150 nan 0.000 0.443 231 T N 0.061 114.718 114.554 0.171 0.000 2.708 231 T HA -0.144 4.207 4.350 0.000 0.000 0.266 231 T C 1.840 176.647 174.700 0.180 0.000 1.037 231 T CA 1.544 63.751 62.100 0.178 0.000 1.146 231 T CB -0.378 68.630 68.868 0.233 0.000 0.865 231 T HN 0.299 nan 8.240 nan 0.000 0.435 232 L N 0.999 122.298 121.223 0.127 0.000 1.994 232 L HA 0.040 4.380 4.340 0.000 0.000 0.208 232 L C 2.553 179.386 176.870 -0.062 0.000 1.071 232 L CA 1.468 56.192 54.840 -0.193 0.000 0.745 232 L CB -0.877 40.767 42.059 -0.692 0.000 0.892 232 L HN 0.105 nan 8.230 nan 0.000 0.431 233 V N -0.571 119.358 119.914 0.024 0.000 2.515 233 V HA -0.214 3.907 4.120 0.000 0.000 0.250 233 V C 2.396 178.483 176.094 -0.011 0.000 1.058 233 V CA 2.097 64.425 62.300 0.046 0.000 1.064 233 V CB -0.524 31.213 31.823 -0.144 0.000 0.675 233 V HN 0.838 nan 8.190 nan 0.000 0.461 234 T N -2.452 112.096 114.554 -0.010 0.000 3.148 234 T HA 0.225 4.575 4.350 0.000 0.000 0.253 234 T C 1.435 176.137 174.700 0.002 0.000 1.134 234 T CA 0.729 62.820 62.100 -0.014 0.000 1.051 234 T CB -0.075 68.782 68.868 -0.017 0.000 0.959 234 T HN 1.374 nan 8.240 nan 0.000 0.525 235 G N 0.676 109.486 108.800 0.017 0.000 2.198 235 G HA2 0.123 4.083 3.960 0.000 0.000 0.260 235 G HA3 0.123 4.083 3.960 0.000 0.000 0.260 235 G C 0.950 175.869 174.900 0.032 0.000 1.025 235 G CA 0.237 45.352 45.100 0.024 0.000 0.769 235 G HN 1.836 nan 8.290 nan 0.000 0.507 236 G N -1.695 107.133 108.800 0.047 0.000 2.144 236 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 236 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 236 G C 0.699 175.602 174.900 0.005 0.000 0.988 236 G CA 0.978 46.100 45.100 0.036 0.000 0.659 236 G HN 0.955 nan 8.290 nan 0.000 0.522 237 Q N -0.741 119.057 119.800 -0.004 0.000 2.360 237 Q HA 0.363 4.704 4.340 0.000 0.000 0.202 237 Q C 0.341 176.316 176.000 -0.042 0.000 0.915 237 Q CA 0.673 56.459 55.803 -0.028 0.000 0.943 237 Q CB 1.096 29.810 28.738 -0.039 0.000 1.064 237 Q HN 0.445 nan 8.270 nan 0.000 0.511 238 V N 1.119 121.022 119.914 -0.018 0.000 2.577 238 V HA 0.236 4.356 4.120 0.000 0.000 0.303 238 V C -0.455 175.643 176.094 0.007 0.000 1.042 238 V CA -1.073 61.218 62.300 -0.014 0.000 0.872 238 V CB 2.029 33.855 31.823 0.006 0.000 0.998 238 V HN 0.003 nan 8.190 nan 0.000 0.423 239 K N 3.028 123.426 120.400 -0.002 0.000 2.218 239 K HA 0.688 5.008 4.320 0.000 0.000 0.276 239 K C -0.006 176.606 176.600 0.020 0.000 1.022 239 K CA -0.254 56.024 56.287 -0.014 0.000 0.946 239 K CB 1.199 33.686 32.500 -0.022 0.000 1.000 239 K HN 0.884 nan 8.250 nan 0.000 0.468 240 A N 6.364 129.182 122.820 -0.003 0.000 2.412 240 A HA 0.360 4.681 4.320 0.000 0.000 0.334 240 A C -2.368 175.212 177.584 -0.007 0.000 1.419 240 A CA -1.616 50.452 52.037 0.051 0.000 0.930 240 A CB 0.158 19.231 19.000 0.121 0.000 1.149 240 A HN 0.580 nan 8.150 nan 0.000 0.515 241 P HA 0.268 nan 4.420 nan 0.000 0.278 241 P C -0.440 176.833 177.300 -0.046 0.000 1.238 241 P CA -0.296 62.773 63.100 -0.052 0.000 0.794 241 P CB 0.951 32.625 31.700 -0.044 0.000 0.955 242 R N 1.945 122.392 120.500 -0.090 0.000 2.531 242 R HA 0.373 4.713 4.340 0.000 0.000 0.273 242 R C 0.578 176.789 176.300 -0.148 0.000 1.070 242 R CA -0.199 55.830 56.100 -0.117 0.000 1.112 242 R CB 0.378 30.687 30.300 0.015 0.000 1.049 242 R HN 0.761 nan 8.270 nan 0.000 0.508 243 H N 0.095 118.996 119.070 -0.281 0.000 2.981 243 H HA 0.391 4.947 4.556 0.000 0.000 0.327 243 H C -1.112 174.169 175.328 -0.078 0.000 1.342 243 H CA -0.944 54.974 56.048 -0.216 0.000 1.123 243 H CB 1.805 31.268 29.762 -0.499 0.000 1.851 243 H HN 0.916 nan 8.280 nan 0.000 0.531 244 H N -1.278 117.928 119.070 0.227 0.000 2.981 244 H HA 0.575 5.131 4.556 0.000 0.000 0.327 244 H C -1.860 173.572 175.328 0.172 0.000 1.342 244 H CA -1.005 55.129 56.048 0.144 0.000 1.123 244 H CB 1.867 31.644 29.762 0.026 0.000 1.851 244 H HN 0.369 nan 8.280 nan 0.000 0.531 245 V N 1.236 121.370 119.914 0.366 0.000 2.378 245 V HA 0.549 4.670 4.120 0.000 0.000 0.288 245 V C 0.512 176.719 176.094 0.188 0.000 1.016 245 V CA -0.392 62.045 62.300 0.229 0.000 0.840 245 V CB 0.571 32.434 31.823 0.067 0.000 0.994 245 V HN 0.935 nan 8.190 nan 0.000 0.431 246 A N 4.046 127.012 122.820 0.245 0.000 2.286 246 A HA 0.912 5.232 4.320 0.000 0.000 0.286 246 A C 0.376 178.106 177.584 0.243 0.000 1.097 246 A CA -0.020 52.137 52.037 0.200 0.000 0.821 246 A CB 0.980 20.152 19.000 0.286 0.000 1.076 246 A HN 1.257 nan 8.150 nan 0.000 0.490 247 A N 1.925 124.799 122.820 0.090 0.000 2.295 247 A HA 0.791 5.111 4.320 0.000 0.000 0.318 247 A C -2.296 175.112 177.584 -0.293 0.000 1.134 247 A CA -1.675 50.318 52.037 -0.073 0.000 0.827 247 A CB -0.021 18.928 19.000 -0.085 0.000 1.136 247 A HN 0.694 nan 8.150 nan 0.000 0.493 248 P HA 0.502 nan 4.420 nan 0.000 0.272 248 P C 0.320 177.397 177.300 -0.372 0.000 1.240 248 P CA -0.093 62.459 63.100 -0.915 0.000 0.791 248 P CB 0.479 31.696 31.700 -0.806 0.000 0.978 249 R N 0.341 120.683 120.500 -0.263 0.000 2.596 249 R HA 0.601 4.941 4.340 0.000 0.000 0.216 249 R C 2.204 178.438 176.300 -0.109 0.000 1.348 249 R CA 0.821 56.848 56.100 -0.122 0.000 1.009 249 R CB -1.692 28.578 30.300 -0.050 0.000 1.947 249 R HN 0.481 nan 8.270 nan 0.000 0.526 250 R N -0.822 119.642 120.500 -0.060 0.000 2.134 250 R HA -0.222 4.119 4.340 0.000 0.000 0.248 250 R C 2.420 178.695 176.300 -0.042 0.000 1.143 250 R CA 3.355 59.429 56.100 -0.044 0.000 0.957 250 R CB -2.225 28.061 30.300 -0.023 0.000 0.867 250 R HN 1.082 nan 8.270 nan 0.000 0.441 251 D N -1.913 118.465 120.400 -0.036 0.000 2.277 251 D HA 0.182 4.822 4.640 0.000 0.000 0.208 251 D C 2.004 178.283 176.300 -0.035 0.000 0.962 251 D CA 1.434 55.420 54.000 -0.022 0.000 0.865 251 D CB -0.284 40.517 40.800 0.000 0.000 0.939 251 D HN 0.821 nan 8.370 nan 0.000 0.510 252 Q N -1.203 118.548 119.800 -0.081 0.000 2.201 252 Q HA 0.671 5.011 4.340 0.000 0.000 0.217 252 Q C 2.156 178.089 176.000 -0.112 0.000 0.860 252 Q CA 0.698 56.439 55.803 -0.103 0.000 0.984 252 Q CB -1.144 27.471 28.738 -0.204 0.000 1.095 252 Q HN 1.093 nan 8.270 nan 0.000 0.477 253 I N -0.211 120.309 120.570 -0.082 0.000 2.099 253 I HA 0.428 4.599 4.170 0.000 0.000 0.239 253 I C 1.922 178.019 176.117 -0.033 0.000 1.066 253 I CA 1.402 62.664 61.300 -0.062 0.000 1.324 253 I CB -1.435 36.541 38.000 -0.041 0.000 1.037 253 I HN 0.752 nan 8.210 nan 0.000 0.401 254 A N 0.474 123.284 122.820 -0.017 0.000 2.491 254 A HA 0.509 4.829 4.320 0.000 0.000 0.261 254 A C 1.598 179.189 177.584 0.013 0.000 1.101 254 A CA 0.500 52.540 52.037 0.005 0.000 0.772 254 A CB -0.849 18.156 19.000 0.009 0.000 1.043 254 A HN 2.580 nan 8.150 nan 0.000 0.501 255 G N 1.621 110.438 108.800 0.029 0.000 2.131 255 G HA2 -0.207 3.753 3.960 0.000 0.000 0.223 255 G HA3 -0.207 3.753 3.960 0.000 0.000 0.223 255 G C 0.828 175.756 174.900 0.047 0.000 0.990 255 G CA 0.886 46.012 45.100 0.044 0.000 0.671 255 G HN 2.026 nan 8.290 nan 0.000 0.521 256 S N -0.795 114.920 115.700 0.024 0.000 2.556 256 S HA 0.559 5.029 4.470 0.000 0.000 0.216 256 S C 1.076 175.692 174.600 0.026 0.000 0.970 256 S CA 0.987 59.194 58.200 0.013 0.000 0.912 256 S CB 0.602 63.760 63.200 -0.070 0.000 0.790 256 S HN 1.468 nan 8.310 nan 0.000 0.504 257 S N 2.266 117.994 115.700 0.046 0.000 2.568 257 S HA 0.411 4.882 4.470 0.000 0.000 0.282 257 S C 0.100 174.732 174.600 0.053 0.000 1.338 257 S CA -0.538 57.682 58.200 0.034 0.000 1.045 257 S CB 0.228 63.508 63.200 0.134 0.000 0.873 257 S HN 0.818 nan 8.310 nan 0.000 0.516 258 R N 0.785 121.305 120.500 0.033 0.000 2.752 258 R HA 0.677 5.017 4.340 0.000 0.000 0.271 258 R C -1.369 175.035 176.300 0.173 0.000 1.026 258 R CA -0.941 55.209 56.100 0.083 0.000 0.901 258 R CB 0.843 31.158 30.300 0.026 0.000 1.243 258 R HN 0.639 nan 8.270 nan 0.000 0.463 259 T N -1.612 113.038 114.554 0.161 0.000 2.906 259 T HA 0.708 5.058 4.350 0.000 0.000 0.295 259 T C -0.608 174.119 174.700 0.045 0.000 1.075 259 T CA -0.628 61.529 62.100 0.095 0.000 1.005 259 T CB 1.772 70.620 68.868 -0.035 0.000 1.136 259 T HN 0.859 nan 8.240 nan 0.000 0.498 260 S N 0.357 116.028 115.700 -0.048 0.000 2.540 260 S HA 0.690 5.160 4.470 0.000 0.000 0.275 260 S C -0.973 173.618 174.600 -0.015 0.000 1.123 260 S CA -0.885 57.340 58.200 0.043 0.000 0.907 260 S CB 1.717 65.013 63.200 0.161 0.000 1.081 260 S HN 0.746 nan 8.310 nan 0.000 0.476 261 S N 1.743 117.540 115.700 0.162 0.000 2.448 261 S HA 0.548 5.018 4.470 0.000 0.000 0.320 261 S C -0.672 174.040 174.600 0.186 0.000 1.071 261 S CA -0.609 57.792 58.200 0.334 0.000 1.113 261 S CB 0.871 64.390 63.200 0.531 0.000 0.972 261 S HN 0.680 nan 8.310 nan 0.000 0.465 262 V N 4.714 124.702 119.914 0.123 0.000 2.334 262 V HA 0.424 4.544 4.120 0.000 0.000 0.281 262 V C -0.808 175.184 176.094 -0.171 0.000 1.016 262 V CA -0.658 61.592 62.300 -0.083 0.000 0.832 262 V CB 0.640 32.344 31.823 -0.199 0.000 0.999 262 V HN 0.819 nan 8.190 nan 0.000 0.439 263 F N 6.081 125.862 119.950 -0.282 0.000 2.332 263 F HA 0.622 5.149 4.527 0.000 0.000 0.368 263 F C -0.393 175.274 175.800 -0.222 0.000 1.110 263 F CA -1.002 56.866 58.000 -0.220 0.000 1.087 263 F CB 0.684 39.572 39.000 -0.187 0.000 1.235 263 F HN 0.385 nan 8.300 nan 0.000 0.470 264 F N 7.165 126.984 119.950 -0.220 0.000 2.390 264 F HA 0.305 4.832 4.527 0.001 0.000 0.361 264 F C -0.194 175.486 175.800 -0.201 0.000 1.124 264 F CA -0.849 57.081 58.000 -0.117 0.000 1.149 264 F CB 0.892 39.819 39.000 -0.122 0.000 1.160 264 F HN 0.264 nan 8.300 nan 0.000 0.501 265 L N 6.343 127.686 121.223 0.200 0.000 2.295 265 L HA 0.395 4.736 4.340 0.000 0.000 0.288 265 L C -0.375 176.497 176.870 0.004 0.000 1.079 265 L CA -0.021 54.903 54.840 0.139 0.000 0.830 265 L CB -0.177 42.022 42.059 0.233 0.000 1.200 265 L HN 0.512 nan 8.230 nan 0.000 0.438 266 R N 6.422 126.847 120.500 -0.125 0.000 2.562 266 R HA 0.566 4.906 4.340 0.000 0.000 0.298 266 R C -2.487 173.627 176.300 -0.311 0.000 0.961 266 R CA -1.897 54.078 56.100 -0.209 0.000 0.881 266 R CB 1.277 31.401 30.300 -0.293 0.000 1.159 266 R HN 0.431 nan 8.270 nan 0.000 0.450 267 P HA -0.012 nan 4.420 nan 0.000 0.274 267 P C -0.812 176.337 177.300 -0.251 0.000 1.246 267 P CA -0.436 62.364 63.100 -0.500 0.000 0.795 267 P CB 0.566 31.923 31.700 -0.572 0.000 1.006 268 N N -0.134 118.519 118.700 -0.078 0.000 2.415 268 N HA 0.053 4.793 4.740 0.000 0.000 0.248 268 N C 1.579 177.209 175.510 0.201 0.000 1.271 268 N CA -0.000 53.111 53.050 0.102 0.000 0.913 268 N CB 0.254 38.818 38.487 0.128 0.000 1.129 268 N HN 0.418 nan 8.380 nan 0.000 0.444 269 A N 1.082 124.054 122.820 0.254 0.000 1.978 269 A HA -0.211 4.109 4.320 0.000 0.000 0.220 269 A C 1.237 179.005 177.584 0.306 0.000 1.170 269 A CA 1.912 54.136 52.037 0.312 0.000 0.636 269 A CB -0.363 18.748 19.000 0.186 0.000 0.810 269 A HN 0.793 nan 8.150 nan 0.000 0.448 270 D N -1.541 119.003 120.400 0.239 0.000 2.328 270 D HA 0.019 4.659 4.640 0.000 0.000 0.226 270 D C 0.351 176.798 176.300 0.246 0.000 1.066 270 D CA -0.632 53.487 54.000 0.198 0.000 0.861 270 D CB -0.765 40.117 40.800 0.137 0.000 0.912 270 D HN 0.269 nan 8.370 nan 0.000 0.521 271 F N 2.337 122.425 119.950 0.231 0.000 2.602 271 F HA 0.251 4.778 4.527 0.001 0.000 0.385 271 F C -0.249 175.735 175.800 0.307 0.000 1.063 271 F CA -0.132 58.040 58.000 0.287 0.000 1.233 271 F CB 0.441 39.643 39.000 0.337 0.000 1.067 271 F HN -0.263 nan 8.300 nan 0.000 0.564 272 T N 8.519 122.807 114.554 -0.443 0.000 2.823 272 T HA 0.630 4.980 4.350 0.000 0.000 0.279 272 T C -0.882 173.477 174.700 -0.569 0.000 0.998 272 T CA -0.206 61.614 62.100 -0.467 0.000 0.994 272 T CB 0.903 69.644 68.868 -0.211 0.000 0.960 272 T HN 0.488 nan 8.240 nan 0.000 0.448 273 F N -0.656 118.986 119.950 -0.514 0.000 2.664 273 F HA 0.798 5.326 4.527 0.002 0.000 0.317 273 F C -0.096 175.570 175.800 -0.223 0.000 1.108 273 F CA -1.412 56.362 58.000 -0.377 0.000 0.957 273 F CB 1.163 39.904 39.000 -0.432 0.000 1.365 273 F HN 0.411 nan 8.300 nan 0.000 0.475 274 S N 0.946 116.657 115.700 0.020 0.000 2.474 274 S HA 0.318 4.788 4.470 0.000 0.000 0.276 274 S C 0.712 175.346 174.600 0.056 0.000 1.227 274 S CA -0.535 57.651 58.200 -0.024 0.000 1.050 274 S CB 0.811 64.017 63.200 0.010 0.000 0.939 274 S HN 0.609 nan 8.310 nan 0.000 0.490 275 V N 7.978 127.861 119.914 -0.051 0.000 2.295 275 V HA -0.051 4.069 4.120 0.000 0.000 0.246 275 V C -0.676 175.444 176.094 0.042 0.000 1.049 275 V CA 1.514 63.823 62.300 0.015 0.000 1.024 275 V CB -1.481 30.312 31.823 -0.049 0.000 0.648 275 V HN 0.708 nan 8.190 nan 0.000 0.447 276 P HA -0.147 nan 4.420 nan 0.000 0.217 276 P C 1.963 179.284 177.300 0.035 0.000 1.150 276 P CA 1.231 64.345 63.100 0.024 0.000 0.832 276 P CB -0.074 31.631 31.700 0.009 0.000 0.787 277 L N -0.040 121.205 121.223 0.037 0.000 2.046 277 L HA -0.085 4.255 4.340 0.000 0.000 0.208 277 L C 2.387 179.290 176.870 0.054 0.000 1.077 277 L CA 2.003 56.867 54.840 0.040 0.000 0.747 277 L CB -1.518 40.561 42.059 0.034 0.000 0.896 277 L HN -0.102 nan 8.230 nan 0.000 0.432 278 A N -0.315 122.535 122.820 0.050 0.000 1.883 278 A HA -0.241 4.079 4.320 0.000 0.000 0.217 278 A C 2.402 180.079 177.584 0.155 0.000 1.186 278 A CA 1.920 53.969 52.037 0.021 0.000 0.624 278 A CB -0.582 18.329 19.000 -0.147 0.000 0.822 278 A HN 0.509 nan 8.150 nan 0.000 0.444 279 R N -0.402 120.159 120.500 0.101 0.000 2.152 279 R HA -0.100 4.240 4.340 0.000 0.000 0.232 279 R C 1.855 178.196 176.300 0.068 0.000 1.117 279 R CA 1.379 57.534 56.100 0.091 0.000 0.981 279 R CB -0.225 30.113 30.300 0.064 0.000 0.870 279 R HN 0.670 nan 8.270 nan 0.000 0.451 280 E N -0.274 119.962 120.200 0.060 0.000 2.347 280 E HA -0.119 4.232 4.350 0.000 0.000 0.196 280 E C 1.113 177.732 176.600 0.033 0.000 1.008 280 E CA 0.962 57.385 56.400 0.038 0.000 0.852 280 E CB 0.203 29.921 29.700 0.030 0.000 0.783 280 E HN 0.503 nan 8.360 nan 0.000 0.505 281 C N -2.360 116.978 119.300 0.064 0.000 2.863 281 C HA 0.728 5.188 4.460 0.000 0.000 0.284 281 C C 1.359 176.298 174.990 -0.086 0.000 1.426 281 C CA -0.154 58.879 59.018 0.024 0.000 1.782 281 C CB -0.263 27.517 27.740 0.066 0.000 2.554 281 C HN 0.391 nan 8.230 nan 0.000 0.566 282 G N 0.325 109.076 108.800 -0.082 0.000 2.211 282 G HA2 -0.144 3.817 3.960 0.000 0.000 0.201 282 G HA3 -0.144 3.817 3.960 0.000 0.000 0.201 282 G C -0.331 174.433 174.900 -0.227 0.000 0.997 282 G CA -0.295 44.693 45.100 -0.187 0.000 0.652 282 G HN 0.467 nan 8.290 nan 0.000 0.500 283 F N 2.008 121.937 119.950 -0.034 0.000 2.472 283 F HA 0.442 4.970 4.527 0.001 0.000 0.364 283 F C 0.800 176.622 175.800 0.037 0.000 1.090 283 F CA -0.353 57.638 58.000 -0.015 0.000 1.188 283 F CB 1.061 39.943 39.000 -0.197 0.000 1.105 283 F HN -0.044 nan 8.300 nan 0.000 0.536 284 D N 4.214 124.753 120.400 0.232 0.000 2.845 284 D HA 0.105 4.745 4.640 0.000 0.000 0.235 284 D C -0.310 176.126 176.300 0.227 0.000 1.158 284 D CA -0.117 53.991 54.000 0.180 0.000 0.990 284 D CB -0.173 40.713 40.800 0.144 0.000 1.094 284 D HN 0.223 nan 8.370 nan 0.000 0.486 285 V N -0.200 119.848 119.914 0.223 0.000 2.881 285 V HA 0.445 4.566 4.120 0.000 0.000 0.303 285 V C 0.547 176.738 176.094 0.162 0.000 1.070 285 V CA -0.573 61.866 62.300 0.232 0.000 1.074 285 V CB 1.454 33.377 31.823 0.166 0.000 1.012 285 V HN 0.324 nan 8.190 nan 0.000 0.482 286 S N 4.296 120.095 115.700 0.165 0.000 2.078 286 S HA 0.636 5.106 4.470 0.000 0.000 0.168 286 S C -0.672 173.982 174.600 0.090 0.000 1.542 286 S CA -0.577 57.686 58.200 0.105 0.000 1.223 286 S CB -0.577 62.677 63.200 0.090 0.000 1.152 286 S HN 0.682 nan 8.310 nan 0.000 0.452 287 L N 1.652 122.921 121.223 0.077 0.000 2.381 287 L HA 0.553 4.893 4.340 0.000 0.000 0.274 287 L C -0.583 176.296 176.870 0.015 0.000 0.988 287 L CA -0.726 54.142 54.840 0.046 0.000 0.824 287 L CB 1.792 43.879 42.059 0.046 0.000 1.263 287 L HN 0.307 nan 8.230 nan 0.000 0.410 288 D N 1.915 122.315 120.400 0.000 0.000 2.304 288 D HA 0.588 5.229 4.640 0.000 0.000 0.247 288 D C 0.438 176.721 176.300 -0.028 0.000 1.089 288 D CA 1.218 55.213 54.000 -0.009 0.000 0.910 288 D CB 1.416 42.210 40.800 -0.009 0.000 1.199 288 D HN 0.772 nan 8.370 nan 0.000 0.426 289 G N 2.821 111.604 108.800 -0.028 0.000 2.757 289 G HA2 -0.171 3.790 3.960 0.000 0.000 0.638 289 G HA3 -0.171 3.790 3.960 0.000 0.000 0.638 289 G C 0.386 175.251 174.900 -0.059 0.000 1.344 289 G CA -0.220 44.853 45.100 -0.044 0.000 0.855 289 G HN 0.470 nan 8.290 nan 0.000 0.537 290 E N -0.538 119.620 120.200 -0.071 0.000 2.364 290 E HA 0.164 4.514 4.350 0.000 0.000 0.196 290 E C 1.634 178.158 176.600 -0.127 0.000 0.990 290 E CA 1.594 57.948 56.400 -0.077 0.000 0.886 290 E CB 0.434 30.099 29.700 -0.059 0.000 0.866 290 E HN 1.092 nan 8.360 nan 0.000 0.493 291 T N -1.715 112.735 114.554 -0.173 0.000 2.906 291 T HA 0.834 5.184 4.350 0.000 0.000 0.295 291 T C -0.483 173.991 174.700 -0.375 0.000 1.075 291 T CA -0.687 61.241 62.100 -0.287 0.000 1.005 291 T CB 2.600 71.329 68.868 -0.232 0.000 1.136 291 T HN 0.031 nan 8.240 nan 0.000 0.498 292 A N 1.236 123.656 122.820 -0.667 0.000 2.609 292 A HA 0.910 5.230 4.320 0.000 0.000 0.291 292 A C 0.065 177.209 177.584 -0.733 0.000 1.096 292 A CA -0.630 51.029 52.037 -0.629 0.000 0.684 292 A CB 1.174 19.803 19.000 -0.618 0.000 1.282 292 A HN 1.487 nan 8.150 nan 0.000 0.412 293 T N -2.203 112.172 114.554 -0.298 0.000 2.936 293 T HA 0.509 4.859 4.350 0.000 0.000 0.282 293 T C 0.844 175.718 174.700 0.290 0.000 1.003 293 T CA -0.002 62.064 62.100 -0.056 0.000 1.005 293 T CB 0.643 69.537 68.868 0.044 0.000 1.097 293 T HN 1.024 nan 8.240 nan 0.000 0.532 294 F N 0.846 120.994 119.950 0.330 0.000 2.126 294 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 294 F C 2.772 178.735 175.800 0.272 0.000 1.096 294 F CA 2.153 60.433 58.000 0.467 0.000 1.255 294 F CB -0.324 38.963 39.000 0.480 0.000 0.997 294 F HN 0.818 nan 8.300 nan 0.000 0.479 295 Q N 0.058 119.967 119.800 0.181 0.000 2.124 295 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 295 Q C 1.771 177.746 176.000 -0.042 0.000 0.977 295 Q CA 2.020 57.812 55.803 -0.017 0.000 0.850 295 Q CB -0.309 28.456 28.738 0.043 0.000 0.901 295 Q HN 0.399 nan 8.270 nan 0.000 0.429 296 D N -0.397 120.026 120.400 0.038 0.000 2.149 296 D HA -0.171 4.470 4.640 0.000 0.000 0.198 296 D C 1.302 177.662 176.300 0.100 0.000 0.990 296 D CA 0.999 55.023 54.000 0.040 0.000 0.839 296 D CB -0.403 40.412 40.800 0.025 0.000 0.948 296 D HN 0.454 nan 8.370 nan 0.000 0.460 297 W N 1.071 122.347 121.300 -0.040 0.000 2.408 297 W HA -0.024 4.636 4.660 -0.000 0.000 0.311 297 W C 1.784 178.210 176.519 -0.155 0.000 1.190 297 W CA 0.715 58.042 57.345 -0.029 0.000 1.321 297 W CB -0.229 29.281 29.460 0.083 0.000 1.143 297 W HN -0.180 nan 8.180 nan 0.000 0.501 298 I N 0.128 120.365 120.570 -0.555 0.000 3.462 298 I HA 0.257 4.427 4.170 0.000 0.000 0.290 298 I C 1.424 177.255 176.117 -0.475 0.000 1.236 298 I CA 1.504 62.336 61.300 -0.781 0.000 1.418 298 I CB -1.283 36.051 38.000 -1.110 0.000 1.102 298 I HN 0.147 nan 8.210 nan 0.000 0.441 299 G N 0.510 109.103 108.800 -0.346 0.000 2.447 299 G HA2 -0.101 3.859 3.960 0.000 0.000 0.220 299 G HA3 -0.101 3.859 3.960 0.000 0.000 0.220 299 G C 0.557 175.327 174.900 -0.216 0.000 1.261 299 G CA -0.361 44.603 45.100 -0.227 0.000 1.000 299 G HN 0.268 nan 8.290 nan 0.000 0.515 300 G N -0.451 108.257 108.800 -0.154 0.000 3.042 300 G HA2 0.397 4.357 3.960 0.000 0.000 0.212 300 G HA3 0.397 4.357 3.960 0.000 0.000 0.212 300 G C 0.425 175.251 174.900 -0.124 0.000 1.166 300 G CA 1.042 46.069 45.100 -0.121 0.000 0.767 300 G HN 0.757 nan 8.290 nan 0.000 0.546 301 N N -1.070 117.541 118.700 -0.148 0.000 2.258 301 N HA 0.434 5.175 4.740 0.000 0.000 0.299 301 N C -1.177 174.246 175.510 -0.144 0.000 1.047 301 N CA -0.749 52.239 53.050 -0.103 0.000 0.814 301 N CB 1.341 39.789 38.487 -0.066 0.000 1.413 301 N HN 0.020 nan 8.380 nan 0.000 0.478 302 Y N 0.941 121.240 120.300 -0.002 0.000 2.712 302 Y HA 0.113 4.663 4.550 0.001 0.000 0.333 302 Y C 0.213 176.067 175.900 -0.077 0.000 1.225 302 Y CA 0.248 58.358 58.100 0.017 0.000 1.499 302 Y CB 0.469 38.938 38.460 0.015 0.000 1.288 302 Y HN 0.121 nan 8.280 nan 0.000 0.575 303 V N 4.799 124.729 119.914 0.027 0.000 2.376 303 V HA 0.184 4.305 4.120 0.000 0.000 0.287 303 V C 0.173 176.212 176.094 -0.090 0.000 1.015 303 V CA -0.983 61.263 62.300 -0.089 0.000 0.834 303 V CB 1.427 33.139 31.823 -0.186 0.000 1.001 303 V HN 0.818 nan 8.190 nan 0.000 0.428 304 N N 3.670 122.255 118.700 -0.192 0.000 2.395 304 N HA 0.169 4.910 4.740 0.000 0.000 0.175 304 N C 0.330 175.703 175.510 -0.228 0.000 1.029 304 N CA 0.853 53.688 53.050 -0.358 0.000 0.897 304 N CB 0.783 38.803 38.487 -0.778 0.000 0.991 304 N HN 0.808 nan 8.380 nan 0.000 0.441 305 I N -2.760 117.688 120.570 -0.202 0.000 3.074 305 I HA 0.599 4.769 4.170 0.000 0.000 0.310 305 I C -0.834 175.122 176.117 -0.267 0.000 1.153 305 I CA -1.182 60.005 61.300 -0.188 0.000 0.993 305 I CB 2.665 40.496 38.000 -0.283 0.000 1.237 305 I HN -0.311 nan 8.210 nan 0.000 0.443 306 R N 2.430 122.692 120.500 -0.397 0.000 2.604 306 R HA 0.563 4.904 4.340 0.000 0.000 0.281 306 R C -1.331 174.778 176.300 -0.318 0.000 1.020 306 R CA -0.680 55.154 56.100 -0.443 0.000 0.899 306 R CB 2.189 32.080 30.300 -0.682 0.000 1.205 306 R HN 0.758 nan 8.270 nan 0.000 0.450 307 R N 1.606 122.047 120.500 -0.100 0.000 2.404 307 R HA 0.238 4.578 4.340 0.000 0.000 0.291 307 R C 0.238 176.615 176.300 0.128 0.000 1.025 307 R CA -0.504 55.619 56.100 0.037 0.000 0.991 307 R CB 1.550 31.865 30.300 0.026 0.000 1.053 307 R HN 0.672 nan 8.270 nan 0.000 0.479 308 T N 0.561 115.230 114.554 0.190 0.000 2.851 308 T HA -0.088 4.263 4.350 0.000 0.000 0.262 308 T C 1.244 176.003 174.700 0.098 0.000 1.043 308 T CA 0.848 63.055 62.100 0.178 0.000 1.140 308 T CB 0.064 69.017 68.868 0.140 0.000 0.872 308 T HN 0.520 nan 8.240 nan 0.000 0.446 309 S N 0.000 115.745 115.700 0.074 0.000 2.498 309 S HA 0.000 4.470 4.470 0.000 0.000 0.327 309 S CA 0.000 58.227 58.200 0.045 0.000 1.107 309 S CB 0.000 63.220 63.200 0.033 0.000 0.593 309 S HN 0.000 nan 8.310 nan 0.000 0.517