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 1e5i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDTTVPTFSL AELQQGLHQD EFRRCLRDKG LFYLTDCGLT DTELKSAKDI DATA SEQUENCE VIDFFEHGSE AEKRAVTSPV PTMRRGFTGX XXXXXXXXXX XXXXXXXSMC DATA SEQUENCE YSMGTADNLF PSGDFERIWT QYFDRQYTAS RAVAREVLRA TGTEPDGGVE DATA SEQUENCE AFLDCEPLLR FRYFPXXXXX XXXXXXXLRM APHYDLSMVT LIQQTPCXXX DATA SEQUENCE FVSLQAEVGG AFTDLPYRPD AVLVFCGAIA TLVTGGQVKA PRHHVAAXXX DATA SEQUENCE XXXXXXSRTS SVFFLRPNAD FTFSVPLARE CGFDVSLDGE TATFQDWIGG DATA SEQUENCE NYVNIR 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 D N 2.231 122.634 120.400 0.005 0.000 2.295 2 D HA 0.287 4.898 4.640 -0.048 0.000 0.248 2 D C 0.909 177.214 176.300 0.007 0.000 1.154 2 D CA 0.196 54.198 54.000 0.003 0.000 0.857 2 D CB 1.521 42.321 40.800 0.000 0.000 1.117 2 D HN 0.613 nan 8.370 nan 0.000 0.468 3 T N 0.591 115.149 114.554 0.006 0.000 3.439 3 T HA 0.057 4.378 4.350 -0.048 0.000 0.251 3 T C 0.557 175.267 174.700 0.017 0.000 1.108 3 T CA -0.374 61.732 62.100 0.009 0.000 0.982 3 T CB -0.669 68.201 68.868 0.004 0.000 1.024 3 T HN 0.257 nan 8.240 nan 0.000 0.573 4 T N 2.191 116.754 114.554 0.015 0.000 2.897 4 T HA 0.380 4.701 4.350 -0.048 0.000 0.294 4 T C 0.188 174.912 174.700 0.039 0.000 1.004 4 T CA -0.558 61.553 62.100 0.019 0.000 1.106 4 T CB 1.412 70.280 68.868 0.000 0.000 0.949 4 T HN 0.128 nan 8.240 nan 0.000 0.520 5 V N 7.158 127.110 119.914 0.064 0.000 2.405 5 V HA 0.199 4.289 4.120 -0.048 0.000 0.264 5 V C -1.331 174.835 176.094 0.119 0.000 1.048 5 V CA -1.359 61.002 62.300 0.103 0.000 0.966 5 V CB 0.009 31.912 31.823 0.134 0.000 1.015 5 V HN 0.770 nan 8.190 nan 0.000 0.477 6 P HA 0.303 nan 4.420 nan 0.000 0.274 6 P C -0.391 176.921 177.300 0.020 0.000 1.256 6 P CA -0.246 62.834 63.100 -0.035 0.000 0.795 6 P CB 0.912 32.526 31.700 -0.143 0.000 1.038 7 T N 0.742 115.164 114.554 -0.220 0.000 2.861 7 T HA 0.581 4.902 4.350 -0.048 0.000 0.287 7 T C -0.823 173.620 174.700 -0.427 0.000 1.003 7 T CA 0.010 62.052 62.100 -0.098 0.000 0.977 7 T CB 0.385 69.211 68.868 -0.070 0.000 0.996 7 T HN 0.144 nan 8.240 nan 0.000 0.448 8 F N 1.258 121.251 119.950 0.072 0.000 2.540 8 F HA 0.569 5.066 4.527 -0.049 0.000 0.317 8 F C 0.626 176.410 175.800 -0.027 0.000 1.104 8 F CA -0.905 57.056 58.000 -0.064 0.000 0.913 8 F CB 2.032 40.912 39.000 -0.201 0.000 1.170 8 F HN 0.442 nan 8.300 nan 0.000 0.450 9 S N 3.196 118.972 115.700 0.126 0.000 2.489 9 S HA 0.225 4.666 4.470 -0.048 0.000 0.277 9 S C 0.925 175.556 174.600 0.052 0.000 1.230 9 S CA -0.648 57.598 58.200 0.075 0.000 1.053 9 S CB 0.606 63.838 63.200 0.053 0.000 0.955 9 S HN 0.709 nan 8.310 nan 0.000 0.488 10 L N 6.548 127.790 121.223 0.031 0.000 2.046 10 L HA 0.083 4.394 4.340 -0.048 0.000 0.208 10 L C 2.490 179.339 176.870 -0.035 0.000 1.077 10 L CA 2.590 57.420 54.840 -0.016 0.000 0.747 10 L CB -1.348 40.710 42.059 -0.001 0.000 0.896 10 L HN 0.876 nan 8.230 nan 0.000 0.432 11 A N -0.926 121.885 122.820 -0.015 0.000 1.908 11 A HA -0.251 4.040 4.320 -0.048 0.000 0.218 11 A C 2.207 179.778 177.584 -0.022 0.000 1.181 11 A CA 1.960 53.985 52.037 -0.019 0.000 0.627 11 A CB -0.642 18.352 19.000 -0.010 0.000 0.818 11 A HN 0.622 nan 8.150 nan 0.000 0.445 12 E N -0.372 119.831 120.200 0.005 0.000 2.072 12 E HA -0.104 4.217 4.350 -0.048 0.000 0.191 12 E C 1.952 178.535 176.600 -0.028 0.000 0.985 12 E CA 0.962 57.376 56.400 0.022 0.000 0.801 12 E CB -0.237 29.550 29.700 0.145 0.000 0.750 12 E HN 0.632 nan 8.360 nan 0.000 0.452 13 L N 0.691 121.867 121.223 -0.078 0.000 2.083 13 L HA -0.225 4.086 4.340 -0.048 0.000 0.209 13 L C 2.420 179.191 176.870 -0.165 0.000 1.083 13 L CA 1.186 55.893 54.840 -0.222 0.000 0.752 13 L CB -0.284 41.491 42.059 -0.473 0.000 0.899 13 L HN 0.151 nan 8.230 nan 0.000 0.433 14 Q N -0.573 119.159 119.800 -0.113 0.000 2.224 14 Q HA -0.207 4.104 4.340 -0.048 0.000 0.203 14 Q C 2.039 178.000 176.000 -0.065 0.000 0.970 14 Q CA 0.968 56.724 55.803 -0.079 0.000 0.865 14 Q CB 0.016 28.719 28.738 -0.058 0.000 0.922 14 Q HN 0.533 nan 8.270 nan 0.000 0.445 15 Q N -0.883 118.877 119.800 -0.067 0.000 2.472 15 Q HA -0.009 4.302 4.340 -0.048 0.000 0.208 15 Q C 0.646 176.602 176.000 -0.073 0.000 0.958 15 Q CA 0.565 56.331 55.803 -0.062 0.000 0.932 15 Q CB 0.407 29.108 28.738 -0.062 0.000 1.007 15 Q HN 0.551 nan 8.270 nan 0.000 0.508 16 G N 0.398 109.147 108.800 -0.086 0.000 2.132 16 G HA2 -0.233 3.698 3.960 -0.048 0.000 0.234 16 G HA3 -0.233 3.698 3.960 -0.048 0.000 0.234 16 G C -0.095 174.739 174.900 -0.109 0.000 0.989 16 G CA -0.198 44.853 45.100 -0.082 0.000 0.676 16 G HN 0.198 nan 8.290 nan 0.000 0.522 17 L N -0.510 120.615 121.223 -0.163 0.000 2.399 17 L HA 0.567 4.877 4.340 -0.048 0.000 0.265 17 L C 1.366 178.090 176.870 -0.244 0.000 1.089 17 L CA -1.032 53.620 54.840 -0.314 0.000 0.802 17 L CB 0.622 42.361 42.059 -0.532 0.000 1.180 17 L HN 0.366 nan 8.230 nan 0.000 0.454 18 H N 0.328 119.418 119.070 0.033 0.000 2.776 18 H HA -0.172 4.355 4.556 -0.048 0.000 0.300 18 H C 1.100 176.485 175.328 0.096 0.000 1.161 18 H CA 0.398 56.505 56.048 0.100 0.000 1.147 18 H CB -1.053 28.837 29.762 0.212 0.000 1.366 18 H HN 0.656 nan 8.280 nan 0.000 0.397 19 Q N 0.630 120.494 119.800 0.106 0.000 2.050 19 Q HA -0.103 4.208 4.340 -0.048 0.000 0.202 19 Q C 1.667 177.741 176.000 0.124 0.000 0.980 19 Q CA 1.573 57.440 55.803 0.107 0.000 0.840 19 Q CB 0.044 28.811 28.738 0.048 0.000 0.898 19 Q HN 0.593 nan 8.270 nan 0.000 0.424 20 D N 0.680 121.140 120.400 0.100 0.000 2.117 20 D HA -0.137 4.474 4.640 -0.048 0.000 0.197 20 D C 1.897 178.263 176.300 0.109 0.000 0.987 20 D CA 0.983 55.030 54.000 0.078 0.000 0.829 20 D CB -0.037 40.800 40.800 0.062 0.000 0.961 20 D HN 0.283 nan 8.370 nan 0.000 0.460 21 E N 0.183 120.493 120.200 0.183 0.000 2.058 21 E HA -0.149 4.172 4.350 -0.048 0.000 0.194 21 E C 1.795 178.575 176.600 0.300 0.000 0.997 21 E CA 0.494 57.043 56.400 0.249 0.000 0.801 21 E CB -0.334 29.564 29.700 0.330 0.000 0.746 21 E HN 0.186 nan 8.360 nan 0.000 0.450 22 F N 1.440 121.390 119.950 0.001 0.000 2.102 22 F HA -0.139 4.359 4.527 -0.048 0.000 0.298 22 F C 2.117 177.766 175.800 -0.253 0.000 1.105 22 F CA 1.552 59.284 58.000 -0.445 0.000 1.239 22 F CB -0.144 38.474 39.000 -0.637 0.000 0.991 22 F HN -0.157 nan 8.300 nan 0.000 0.474 23 R N -0.095 120.300 120.500 -0.175 0.000 2.091 23 R HA -0.154 4.157 4.340 -0.048 0.000 0.238 23 R C 2.405 178.607 176.300 -0.163 0.000 1.136 23 R CA 1.765 57.729 56.100 -0.226 0.000 0.959 23 R CB -0.274 29.973 30.300 -0.088 0.000 0.856 23 R HN 0.304 nan 8.270 nan 0.000 0.437 24 R N -0.296 120.168 120.500 -0.059 0.000 2.081 24 R HA -0.153 4.158 4.340 -0.048 0.000 0.235 24 R C 2.595 178.884 176.300 -0.017 0.000 1.131 24 R CA 1.423 57.511 56.100 -0.020 0.000 0.960 24 R CB -0.755 29.561 30.300 0.027 0.000 0.856 24 R HN 0.330 nan 8.270 nan 0.000 0.436 25 C N 1.181 120.484 119.300 0.004 0.000 2.432 25 C HA -0.059 4.372 4.460 -0.048 0.000 0.277 25 C C 2.559 177.535 174.990 -0.023 0.000 1.249 25 C CA 0.707 59.758 59.018 0.055 0.000 1.725 25 C CB -1.006 26.860 27.740 0.211 0.000 2.028 25 C HN 0.435 nan 8.230 nan 0.000 0.477 26 L N 0.689 121.790 121.223 -0.204 0.000 2.012 26 L HA -0.170 4.141 4.340 -0.048 0.000 0.210 26 L C 3.040 179.862 176.870 -0.080 0.000 1.073 26 L CA 2.244 56.975 54.840 -0.182 0.000 0.748 26 L CB -0.913 40.912 42.059 -0.390 0.000 0.891 26 L HN 0.443 nan 8.230 nan 0.000 0.431 27 R N 0.199 120.646 120.500 -0.089 0.000 2.066 27 R HA -0.162 4.149 4.340 -0.048 0.000 0.232 27 R C 1.542 177.825 176.300 -0.029 0.000 1.131 27 R CA 2.040 58.108 56.100 -0.053 0.000 0.955 27 R CB -0.108 30.160 30.300 -0.053 0.000 0.851 27 R HN 0.357 nan 8.270 nan 0.000 0.432 28 D N -0.553 119.838 120.400 -0.016 0.000 2.346 28 D HA 0.008 4.619 4.640 -0.048 0.000 0.206 28 D C 1.107 177.411 176.300 0.007 0.000 1.001 28 D CA 0.831 54.827 54.000 -0.006 0.000 0.871 28 D CB 0.453 41.252 40.800 -0.000 0.000 0.943 28 D HN 0.338 nan 8.370 nan 0.000 0.518 29 K N -1.057 119.362 120.400 0.031 0.000 2.493 29 K HA 0.237 4.527 4.320 -0.048 0.000 0.201 29 K C 1.158 177.809 176.600 0.085 0.000 1.355 29 K CA 0.564 56.885 56.287 0.057 0.000 0.953 29 K CB 1.503 34.055 32.500 0.087 0.000 1.316 29 K HN -0.013 nan 8.250 nan 0.000 0.522 30 G N 2.835 111.700 108.800 0.108 0.000 2.168 30 G HA2 -0.251 3.680 3.960 -0.048 0.000 0.257 30 G HA3 -0.251 3.680 3.960 -0.048 0.000 0.257 30 G C -0.059 174.956 174.900 0.192 0.000 0.997 30 G CA 1.027 46.213 45.100 0.142 0.000 0.708 30 G HN 0.327 nan 8.290 nan 0.000 0.520 31 L N -3.229 118.126 121.223 0.221 0.000 2.518 31 L HA 0.975 5.286 4.340 -0.048 0.000 0.257 31 L C -0.554 176.424 176.870 0.181 0.000 0.980 31 L CA -1.634 53.230 54.840 0.040 0.000 0.837 31 L CB 1.855 43.892 42.059 -0.037 0.000 1.410 31 L HN 0.756 nan 8.230 nan 0.000 0.410 32 F N -1.199 118.685 119.950 -0.110 0.000 2.799 32 F HA 0.610 5.109 4.527 -0.047 0.000 0.316 32 F C -1.883 173.814 175.800 -0.173 0.000 1.155 32 F CA -1.221 56.764 58.000 -0.025 0.000 0.916 32 F CB 0.532 39.716 39.000 0.306 0.000 1.294 32 F HN 0.468 nan 8.300 nan 0.000 0.447 33 Y N 1.518 121.913 120.300 0.158 0.000 2.335 33 Y HA 0.664 5.185 4.550 -0.047 0.000 0.323 33 Y C -0.384 175.659 175.900 0.240 0.000 1.224 33 Y CA -0.617 57.508 58.100 0.042 0.000 1.241 33 Y CB 1.615 40.060 38.460 -0.025 0.000 1.235 33 Y HN 0.678 nan 8.280 nan 0.000 0.492 34 L N 3.229 124.624 121.223 0.288 0.000 2.381 34 L HA 0.578 4.889 4.340 -0.048 0.000 0.274 34 L C -0.161 176.800 176.870 0.153 0.000 0.988 34 L CA -0.253 54.753 54.840 0.277 0.000 0.824 34 L CB 1.405 43.609 42.059 0.242 0.000 1.263 34 L HN 0.780 nan 8.230 nan 0.000 0.410 35 T N -0.569 114.056 114.554 0.118 0.000 2.919 35 T HA 0.488 4.809 4.350 -0.048 0.000 0.282 35 T C -0.461 174.262 174.700 0.039 0.000 1.020 35 T CA -0.475 61.658 62.100 0.055 0.000 0.994 35 T CB 1.053 69.935 68.868 0.024 0.000 1.180 35 T HN 0.597 nan 8.240 nan 0.000 0.566 36 D N -0.378 120.031 120.400 0.016 0.000 2.697 36 D HA -0.147 4.463 4.640 -0.048 0.000 0.235 36 D C 0.840 177.140 176.300 0.001 0.000 1.167 36 D CA 0.958 54.961 54.000 0.005 0.000 0.656 36 D CB -1.827 38.976 40.800 0.005 0.000 1.025 36 D HN 0.932 nan 8.370 nan 0.000 0.419 37 C N -2.843 116.456 119.300 -0.002 0.000 3.098 37 C HA 0.697 5.128 4.460 -0.048 0.000 0.265 37 C C 1.765 176.733 174.990 -0.037 0.000 1.572 37 C CA 0.319 59.327 59.018 -0.018 0.000 1.788 37 C CB -0.004 27.730 27.740 -0.009 0.000 2.982 37 C HN 0.796 nan 8.230 nan 0.000 0.532 38 G N 1.420 110.203 108.800 -0.029 0.000 2.162 38 G HA2 -0.231 3.700 3.960 -0.048 0.000 0.260 38 G HA3 -0.231 3.700 3.960 -0.048 0.000 0.260 38 G C -0.274 174.608 174.900 -0.030 0.000 0.976 38 G CA 0.651 45.731 45.100 -0.034 0.000 0.655 38 G HN 0.698 nan 8.290 nan 0.000 0.533 39 L N 1.536 122.746 121.223 -0.022 0.000 2.342 39 L HA 0.672 4.983 4.340 -0.048 0.000 0.276 39 L C 0.555 177.438 176.870 0.022 0.000 0.997 39 L CA -0.072 54.766 54.840 -0.002 0.000 0.838 39 L CB 1.964 44.007 42.059 -0.028 0.000 1.224 39 L HN 0.403 nan 8.230 nan 0.000 0.416 40 T N -2.964 111.610 114.554 0.034 0.000 2.716 40 T HA 0.275 4.596 4.350 -0.048 0.000 0.286 40 T C 0.402 175.131 174.700 0.049 0.000 1.052 40 T CA -0.627 61.495 62.100 0.035 0.000 1.024 40 T CB 1.689 70.567 68.868 0.017 0.000 1.349 40 T HN 0.303 nan 8.240 nan 0.000 0.525 41 D N 0.471 120.900 120.400 0.048 0.000 2.182 41 D HA -0.022 4.589 4.640 -0.048 0.000 0.201 41 D C 1.984 178.296 176.300 0.020 0.000 0.986 41 D CA 1.720 55.753 54.000 0.054 0.000 0.847 41 D CB -0.351 40.488 40.800 0.066 0.000 0.942 41 D HN 0.662 nan 8.370 nan 0.000 0.467 42 T N 0.044 114.603 114.554 0.009 0.000 2.720 42 T HA -0.158 4.163 4.350 -0.048 0.000 0.268 42 T C 1.621 176.299 174.700 -0.038 0.000 1.037 42 T CA 1.252 63.345 62.100 -0.013 0.000 1.144 42 T CB -0.187 68.675 68.868 -0.010 0.000 0.864 42 T HN 0.159 nan 8.240 nan 0.000 0.444 43 E N 0.942 121.129 120.200 -0.021 0.000 2.051 43 E HA 0.073 4.394 4.350 -0.048 0.000 0.189 43 E C 1.983 178.477 176.600 -0.177 0.000 0.979 43 E CA 0.238 56.612 56.400 -0.042 0.000 0.803 43 E CB -0.687 29.059 29.700 0.076 0.000 0.761 43 E HN 0.240 nan 8.360 nan 0.000 0.451 44 L N 1.784 122.945 121.223 -0.104 0.000 2.189 44 L HA -0.232 4.078 4.340 -0.048 0.000 0.214 44 L C 1.868 178.610 176.870 -0.214 0.000 1.097 44 L CA 1.816 56.539 54.840 -0.195 0.000 0.764 44 L CB -0.421 41.660 42.059 0.036 0.000 0.900 44 L HN 0.139 nan 8.230 nan 0.000 0.436 45 K N -1.820 118.496 120.400 -0.139 0.000 1.973 45 K HA -0.103 4.188 4.320 -0.048 0.000 0.210 45 K C 1.997 178.493 176.600 -0.173 0.000 1.045 45 K CA 1.658 57.882 56.287 -0.106 0.000 0.937 45 K CB -0.926 31.538 32.500 -0.059 0.000 0.721 45 K HN 0.184 nan 8.250 nan 0.000 0.438 46 S N 1.308 116.880 115.700 -0.212 0.000 2.359 46 S HA -0.187 4.254 4.470 -0.048 0.000 0.223 46 S C 2.272 176.661 174.600 -0.351 0.000 1.039 46 S CA 1.501 59.560 58.200 -0.236 0.000 1.042 46 S CB -0.570 62.495 63.200 -0.225 0.000 0.915 46 S HN 0.571 nan 8.310 nan 0.000 0.439 47 A N 1.506 123.954 122.820 -0.619 0.000 1.877 47 A HA -0.142 4.149 4.320 -0.048 0.000 0.216 47 A C 2.037 179.331 177.584 -0.483 0.000 1.186 47 A CA 1.808 53.273 52.037 -0.955 0.000 0.620 47 A CB -0.573 17.223 19.000 -2.008 0.000 0.822 47 A HN 0.473 nan 8.150 nan 0.000 0.443 48 K N -0.372 119.786 120.400 -0.403 0.000 1.991 48 K HA -0.235 4.056 4.320 -0.048 0.000 0.212 48 K C 1.512 178.060 176.600 -0.086 0.000 1.049 48 K CA 1.932 58.118 56.287 -0.169 0.000 0.932 48 K CB -0.418 32.133 32.500 0.085 0.000 0.717 48 K HN 0.397 nan 8.250 nan 0.000 0.441 49 D N 0.988 121.345 120.400 -0.072 0.000 2.106 49 D HA -0.223 4.387 4.640 -0.048 0.000 0.191 49 D C 1.980 178.253 176.300 -0.045 0.000 0.997 49 D CA 1.366 55.346 54.000 -0.033 0.000 0.834 49 D CB -0.320 40.457 40.800 -0.038 0.000 0.956 49 D HN 0.336 nan 8.370 nan 0.000 0.448 50 I N 0.291 120.806 120.570 -0.092 0.000 2.361 50 I HA -0.205 3.936 4.170 -0.048 0.000 0.251 50 I C 2.271 178.328 176.117 -0.099 0.000 1.133 50 I CA 0.744 61.994 61.300 -0.083 0.000 1.413 50 I CB 0.191 38.105 38.000 -0.144 0.000 1.073 50 I HN -0.150 nan 8.210 nan 0.000 0.424 51 V N 0.847 120.636 119.914 -0.208 0.000 2.488 51 V HA -0.181 3.910 4.120 -0.048 0.000 0.246 51 V C 2.252 178.119 176.094 -0.379 0.000 1.046 51 V CA 1.274 63.347 62.300 -0.378 0.000 1.053 51 V CB -0.155 31.283 31.823 -0.643 0.000 0.679 51 V HN 0.301 nan 8.190 nan 0.000 0.458 52 I N 0.718 121.225 120.570 -0.105 0.000 2.179 52 I HA -0.212 3.929 4.170 -0.048 0.000 0.242 52 I C 2.349 178.469 176.117 0.005 0.000 1.088 52 I CA 2.365 63.713 61.300 0.081 0.000 1.357 52 I CB -1.348 36.713 38.000 0.102 0.000 1.051 52 I HN 0.481 nan 8.210 nan 0.000 0.409 53 D N 0.746 121.155 120.400 0.015 0.000 2.106 53 D HA -0.304 4.307 4.640 -0.048 0.000 0.191 53 D C 2.226 178.548 176.300 0.037 0.000 0.997 53 D CA 1.434 55.485 54.000 0.086 0.000 0.834 53 D CB -0.279 40.602 40.800 0.136 0.000 0.956 53 D HN 0.203 nan 8.370 nan 0.000 0.448 54 F N -0.082 119.775 119.950 -0.154 0.000 2.120 54 F HA -0.166 4.331 4.527 -0.050 0.000 0.300 54 F C 1.822 177.484 175.800 -0.230 0.000 1.095 54 F CA 1.265 59.124 58.000 -0.235 0.000 1.249 54 F CB -0.513 38.263 39.000 -0.373 0.000 0.995 54 F HN -0.031 nan 8.300 nan 0.000 0.480 55 F N 0.852 120.687 119.950 -0.192 0.000 2.216 55 F HA -0.125 4.373 4.527 -0.048 0.000 0.300 55 F C 2.322 177.916 175.800 -0.345 0.000 1.085 55 F CA 1.537 59.376 58.000 -0.269 0.000 1.326 55 F CB -0.980 37.987 39.000 -0.055 0.000 1.027 55 F HN 0.152 nan 8.300 nan 0.000 0.497 56 E N -2.011 118.051 120.200 -0.228 0.000 2.364 56 E HA -0.004 4.317 4.350 -0.048 0.000 0.196 56 E C 1.016 177.218 176.600 -0.664 0.000 0.990 56 E CA 0.514 56.625 56.400 -0.482 0.000 0.886 56 E CB 0.093 29.391 29.700 -0.671 0.000 0.866 56 E HN 0.451 nan 8.360 nan 0.000 0.493 57 H N -0.744 118.251 119.070 -0.125 0.000 3.233 57 H HA 0.214 4.741 4.556 -0.048 0.000 0.263 57 H C 0.719 175.941 175.328 -0.177 0.000 1.168 57 H CA 0.129 56.108 56.048 -0.115 0.000 1.159 57 H CB 0.586 30.312 29.762 -0.059 0.000 1.593 57 H HN -0.014 nan 8.280 nan 0.000 0.580 58 G N 1.989 110.609 108.800 -0.300 0.000 2.406 58 G HA2 0.241 4.172 3.960 -0.048 0.000 0.251 58 G HA3 0.241 4.172 3.960 -0.048 0.000 0.251 58 G C 0.579 175.294 174.900 -0.308 0.000 1.271 58 G CA -0.030 44.815 45.100 -0.425 0.000 0.859 58 G HN 0.276 nan 8.290 nan 0.000 0.540 59 S N 1.703 117.308 115.700 -0.159 0.000 2.596 59 S HA 0.118 4.559 4.470 -0.048 0.000 0.260 59 S C 1.067 175.594 174.600 -0.123 0.000 1.336 59 S CA -0.295 57.843 58.200 -0.103 0.000 0.993 59 S CB 1.257 64.430 63.200 -0.045 0.000 0.923 59 S HN 0.582 nan 8.310 nan 0.000 0.567 60 E N 0.868 121.025 120.200 -0.070 0.000 2.204 60 E HA -0.052 4.269 4.350 -0.048 0.000 0.194 60 E C 2.174 178.763 176.600 -0.017 0.000 0.989 60 E CA 1.317 57.691 56.400 -0.042 0.000 0.824 60 E CB -0.876 28.817 29.700 -0.013 0.000 0.756 60 E HN 0.777 nan 8.360 nan 0.000 0.477 61 A N 1.214 124.025 122.820 -0.015 0.000 1.930 61 A HA -0.134 4.157 4.320 -0.048 0.000 0.215 61 A C 2.016 179.609 177.584 0.015 0.000 1.176 61 A CA 1.018 53.057 52.037 0.004 0.000 0.632 61 A CB -0.244 18.757 19.000 0.002 0.000 0.819 61 A HN 0.166 nan 8.150 nan 0.000 0.445 62 E N 0.160 120.365 120.200 0.008 0.000 2.072 62 E HA -0.162 4.159 4.350 -0.048 0.000 0.191 62 E C 1.912 178.588 176.600 0.127 0.000 0.985 62 E CA 1.257 57.696 56.400 0.065 0.000 0.801 62 E CB -0.144 29.618 29.700 0.103 0.000 0.750 62 E HN 0.563 nan 8.360 nan 0.000 0.452 63 K N 0.634 121.046 120.400 0.020 0.000 2.148 63 K HA -0.089 4.202 4.320 -0.048 0.000 0.204 63 K C 2.229 178.933 176.600 0.172 0.000 1.050 63 K CA 0.543 56.849 56.287 0.032 0.000 0.942 63 K CB -0.049 32.281 32.500 -0.284 0.000 0.724 63 K HN -0.011 nan 8.250 nan 0.000 0.446 64 R N 1.149 121.715 120.500 0.109 0.000 2.070 64 R HA -0.099 4.212 4.340 -0.048 0.000 0.233 64 R C 2.192 178.540 176.300 0.081 0.000 1.137 64 R CA 1.458 57.619 56.100 0.102 0.000 0.945 64 R CB -0.274 30.061 30.300 0.059 0.000 0.845 64 R HN 0.171 nan 8.270 nan 0.000 0.430 65 A N 0.498 123.351 122.820 0.055 0.000 2.131 65 A HA -0.097 4.194 4.320 -0.048 0.000 0.220 65 A C 1.716 179.306 177.584 0.010 0.000 1.158 65 A CA 1.564 53.616 52.037 0.024 0.000 0.665 65 A CB -0.208 18.798 19.000 0.010 0.000 0.795 65 A HN 0.351 nan 8.150 nan 0.000 0.460 66 V N -3.975 115.965 119.914 0.044 0.000 3.121 66 V HA 0.326 4.417 4.120 -0.048 0.000 0.344 66 V C 0.124 176.284 176.094 0.110 0.000 1.390 66 V CA -0.009 62.299 62.300 0.014 0.000 1.177 66 V CB -0.435 31.339 31.823 -0.083 0.000 1.163 66 V HN 0.133 nan 8.190 nan 0.000 0.484 67 T N 1.432 116.058 114.554 0.121 0.000 2.797 67 T HA 0.507 4.828 4.350 -0.048 0.000 0.279 67 T C 0.275 174.996 174.700 0.036 0.000 0.991 67 T CA -0.037 62.138 62.100 0.124 0.000 0.979 67 T CB 1.671 70.645 68.868 0.177 0.000 0.943 67 T HN 0.425 nan 8.240 nan 0.000 0.444 68 S N 4.283 119.983 115.700 0.000 0.000 2.585 68 S HA 0.184 4.625 4.470 -0.048 0.000 0.273 68 S C -0.846 173.744 174.600 -0.016 0.000 1.339 68 S CA -1.086 57.099 58.200 -0.024 0.000 1.028 68 S CB 0.774 63.946 63.200 -0.046 0.000 0.906 68 S HN 0.608 nan 8.310 nan 0.000 0.528 69 P HA -0.043 nan 4.420 nan 0.000 0.220 69 P C -0.041 177.247 177.300 -0.020 0.000 1.148 69 P CA 0.920 64.011 63.100 -0.014 0.000 0.803 69 P CB -0.213 31.478 31.700 -0.014 0.000 0.782 70 V N -0.748 119.151 119.914 -0.026 0.000 2.459 70 V HA 0.374 4.465 4.120 -0.048 0.000 0.295 70 V C -2.239 173.831 176.094 -0.039 0.000 1.029 70 V CA -2.522 59.759 62.300 -0.031 0.000 0.874 70 V CB 1.292 33.097 31.823 -0.030 0.000 0.985 70 V HN -0.098 nan 8.190 nan 0.000 0.438 71 P HA 0.124 nan 4.420 nan 0.000 0.226 71 P C 0.827 178.091 177.300 -0.060 0.000 1.783 71 P CA 0.020 63.086 63.100 -0.058 0.000 0.980 71 P CB -0.013 31.650 31.700 -0.061 0.000 1.967 72 T N -3.849 110.671 114.554 -0.056 0.000 3.100 72 T HA 0.096 4.416 4.350 -0.048 0.000 0.253 72 T C 1.181 175.846 174.700 -0.058 0.000 1.118 72 T CA -0.089 61.979 62.100 -0.054 0.000 1.058 72 T CB -0.669 68.172 68.868 -0.045 0.000 0.953 72 T HN 0.133 nan 8.240 nan 0.000 0.515 73 M N 0.097 119.657 119.600 -0.068 0.000 2.751 73 M HA -0.232 4.219 4.480 -0.048 0.000 0.199 73 M C 1.279 177.542 176.300 -0.063 0.000 0.550 73 M CA 0.783 56.044 55.300 -0.065 0.000 0.640 73 M CB -1.190 31.381 32.600 -0.048 0.000 2.351 73 M HN 0.431 nan 8.290 nan 0.000 0.613 74 R N 0.694 121.147 120.500 -0.079 0.000 2.128 74 R HA 0.139 4.449 4.340 -0.048 0.000 0.211 74 R C 0.390 176.606 176.300 -0.140 0.000 1.067 74 R CA 0.742 56.789 56.100 -0.089 0.000 1.010 74 R CB 0.630 30.885 30.300 -0.075 0.000 0.922 74 R HN 0.266 nan 8.270 nan 0.000 0.457 75 R N -0.540 119.860 120.500 -0.166 0.000 2.668 75 R HA 0.360 4.671 4.340 -0.048 0.000 0.272 75 R C -0.438 175.710 176.300 -0.253 0.000 1.019 75 R CA 0.061 56.009 56.100 -0.253 0.000 0.894 75 R CB 1.808 31.975 30.300 -0.222 0.000 1.228 75 R HN 0.393 nan 8.270 nan 0.000 0.460 76 G N 1.612 110.172 108.800 -0.399 0.000 2.642 76 G HA2 -0.296 3.635 3.960 -0.048 0.000 0.231 76 G HA3 -0.296 3.635 3.960 -0.048 0.000 0.231 76 G C -0.914 173.997 174.900 0.019 0.000 1.338 76 G CA -0.165 44.821 45.100 -0.189 0.000 0.883 76 G HN 0.452 nan 8.290 nan 0.000 0.570 77 F N 1.403 121.417 119.950 0.107 0.000 2.399 77 F HA 0.674 5.175 4.527 -0.043 0.000 0.342 77 F C 0.640 176.528 175.800 0.147 0.000 1.106 77 F CA 0.382 58.539 58.000 0.261 0.000 1.196 77 F CB 1.649 40.864 39.000 0.359 0.000 1.163 77 F HN 0.563 nan 8.300 nan 0.000 0.547 78 T N 4.676 118.844 114.554 -0.644 0.000 2.928 78 T HA 0.555 4.876 4.350 -0.048 0.000 0.296 78 T C 0.057 174.232 174.700 -0.874 0.000 1.000 78 T CA -0.474 61.258 62.100 -0.615 0.000 0.989 78 T CB 1.233 69.945 68.868 -0.259 0.000 1.005 78 T HN 0.926 nan 8.240 nan 0.000 0.442 99 M N 2.032 121.453 119.600 -0.298 0.000 2.232 99 M HA 0.476 4.927 4.480 -0.048 0.000 0.321 99 M C 0.321 176.457 176.300 -0.272 0.000 1.101 99 M CA -0.143 54.940 55.300 -0.361 0.000 1.181 99 M CB 0.700 32.928 32.600 -0.620 0.000 1.432 99 M HN 0.837 nan 8.290 nan 0.000 0.457 100 C N 2.153 121.417 119.300 -0.060 0.000 3.086 100 C HA 0.683 5.114 4.460 -0.048 0.000 0.311 100 C C -1.816 173.514 174.990 0.566 0.000 1.260 100 C CA -0.567 58.596 59.018 0.241 0.000 1.426 100 C CB 1.756 29.532 27.740 0.061 0.000 1.826 100 C HN 0.817 nan 8.230 nan 0.000 0.474 101 Y N 2.991 123.611 120.300 0.534 0.000 2.354 101 Y HA 0.672 5.194 4.550 -0.046 0.000 0.330 101 Y C -0.309 175.751 175.900 0.267 0.000 1.011 101 Y CA -0.058 58.264 58.100 0.371 0.000 1.099 101 Y CB 1.775 40.375 38.460 0.234 0.000 1.179 101 Y HN 0.769 nan 8.280 nan 0.000 0.442 102 S N 6.898 122.265 115.700 -0.556 0.000 2.607 102 S HA 0.884 5.325 4.470 -0.048 0.000 0.303 102 S C -0.809 173.479 174.600 -0.520 0.000 1.086 102 S CA -0.826 57.178 58.200 -0.327 0.000 0.995 102 S CB 1.622 64.738 63.200 -0.141 0.000 1.084 102 S HN 0.754 nan 8.310 nan 0.000 0.507 103 M N -0.079 119.405 119.600 -0.193 0.000 2.732 103 M HA 0.854 5.304 4.480 -0.048 0.000 0.272 103 M C -0.588 175.579 176.300 -0.221 0.000 1.203 103 M CA -0.874 54.289 55.300 -0.227 0.000 0.841 103 M CB 1.324 33.862 32.600 -0.104 0.000 1.685 103 M HN 0.726 nan 8.290 nan 0.000 0.492 104 G N -0.110 108.438 108.800 -0.419 0.000 3.058 104 G HA2 0.523 4.454 3.960 -0.048 0.000 0.282 104 G HA3 0.523 4.454 3.960 -0.048 0.000 0.282 104 G C 0.271 174.755 174.900 -0.694 0.000 1.248 104 G CA 0.079 44.920 45.100 -0.432 0.000 0.822 104 G HN 0.932 nan 8.290 nan 0.000 0.579 105 T N -2.226 112.181 114.554 -0.245 0.000 3.007 105 T HA 0.461 4.782 4.350 -0.048 0.000 0.270 105 T C 0.843 175.513 174.700 -0.049 0.000 1.107 105 T CA 1.604 63.672 62.100 -0.053 0.000 1.118 105 T CB -0.149 68.794 68.868 0.126 0.000 0.889 105 T HN 1.695 nan 8.240 nan 0.000 0.506 106 A N 0.244 123.009 122.820 -0.092 0.000 2.536 106 A HA 0.528 4.819 4.320 -0.048 0.000 0.293 106 A C -1.066 176.469 177.584 -0.081 0.000 1.119 106 A CA -0.286 51.725 52.037 -0.043 0.000 0.654 106 A CB 0.160 19.163 19.000 0.005 0.000 1.291 106 A HN 0.097 nan 8.150 nan 0.000 0.439 107 D N 0.394 120.761 120.400 -0.056 0.000 2.699 107 D HA -0.125 4.486 4.640 -0.048 0.000 0.239 107 D C -0.306 175.898 176.300 -0.161 0.000 1.136 107 D CA 1.151 55.102 54.000 -0.082 0.000 0.668 107 D CB -1.111 39.648 40.800 -0.069 0.000 1.060 107 D HN 0.523 nan 8.370 nan 0.000 0.429 108 N N 0.153 118.724 118.700 -0.215 0.000 2.476 108 N HA 0.539 5.250 4.740 -0.048 0.000 0.275 108 N C 0.403 175.578 175.510 -0.558 0.000 1.190 108 N CA -0.280 52.488 53.050 -0.471 0.000 0.977 108 N CB 1.179 39.258 38.487 -0.680 0.000 1.200 108 N HN 0.144 nan 8.380 nan 0.000 0.515 109 L N 1.923 122.729 121.223 -0.695 0.000 2.342 109 L HA 0.467 4.778 4.340 -0.048 0.000 0.276 109 L C -1.184 175.320 176.870 -0.610 0.000 0.997 109 L CA -0.558 53.997 54.840 -0.475 0.000 0.838 109 L CB 0.539 42.445 42.059 -0.255 0.000 1.224 109 L HN 0.294 nan 8.230 nan 0.000 0.416 110 F N 3.681 123.534 119.950 -0.161 0.000 2.467 110 F HA 0.444 4.943 4.527 -0.047 0.000 0.336 110 F C -1.205 174.317 175.800 -0.462 0.000 1.123 110 F CA -1.874 55.911 58.000 -0.358 0.000 0.964 110 F CB 1.114 40.048 39.000 -0.110 0.000 1.136 110 F HN 0.316 nan 8.300 nan 0.000 0.447 111 P HA -0.054 nan 4.420 nan 0.000 0.218 111 P C -0.103 177.053 177.300 -0.240 0.000 1.149 111 P CA 0.977 63.751 63.100 -0.542 0.000 0.817 111 P CB 0.468 31.508 31.700 -1.099 0.000 0.785 112 S N -3.135 112.468 115.700 -0.161 0.000 2.656 112 S HA 0.572 5.013 4.470 -0.048 0.000 0.273 112 S C 1.218 175.830 174.600 0.019 0.000 1.168 112 S CA -0.218 57.963 58.200 -0.031 0.000 0.817 112 S CB 0.979 64.175 63.200 -0.007 0.000 1.146 112 S HN 0.031 nan 8.310 nan 0.000 0.475 113 G N 0.316 109.122 108.800 0.010 0.000 2.408 113 G HA2 -0.148 3.783 3.960 -0.048 0.000 0.217 113 G HA3 -0.148 3.783 3.960 -0.048 0.000 0.217 113 G C 0.849 175.745 174.900 -0.006 0.000 1.150 113 G CA 1.246 46.343 45.100 -0.005 0.000 0.776 113 G HN 0.796 nan 8.290 nan 0.000 0.542 114 D N -0.507 119.903 120.400 0.016 0.000 2.097 114 D HA -0.118 4.493 4.640 -0.048 0.000 0.195 114 D C 1.995 178.315 176.300 0.034 0.000 0.989 114 D CA 0.518 54.525 54.000 0.011 0.000 0.827 114 D CB -0.264 40.544 40.800 0.013 0.000 0.966 114 D HN 0.171 nan 8.370 nan 0.000 0.456 115 F N 1.529 121.424 119.950 -0.092 0.000 2.095 115 F HA -0.108 4.390 4.527 -0.050 0.000 0.298 115 F C 2.240 177.980 175.800 -0.100 0.000 1.104 115 F CA 1.854 59.803 58.000 -0.085 0.000 1.232 115 F CB -0.460 38.404 39.000 -0.227 0.000 0.987 115 F HN -0.006 nan 8.300 nan 0.000 0.475 116 E N 0.114 120.349 120.200 0.058 0.000 2.038 116 E HA -0.316 4.005 4.350 -0.048 0.000 0.195 116 E C 2.564 178.966 176.600 -0.330 0.000 1.000 116 E CA 1.527 57.605 56.400 -0.537 0.000 0.803 116 E CB -0.352 28.997 29.700 -0.585 0.000 0.750 116 E HN 0.398 nan 8.360 nan 0.000 0.448 117 R N 0.385 120.792 120.500 -0.155 0.000 2.091 117 R HA -0.157 4.154 4.340 -0.048 0.000 0.238 117 R C 2.401 178.660 176.300 -0.068 0.000 1.136 117 R CA 1.683 57.726 56.100 -0.094 0.000 0.959 117 R CB -0.269 29.995 30.300 -0.061 0.000 0.856 117 R HN 0.279 nan 8.270 nan 0.000 0.437 118 I N -0.866 119.658 120.570 -0.076 0.000 2.163 118 I HA -0.257 3.884 4.170 -0.048 0.000 0.240 118 I C 1.802 177.833 176.117 -0.144 0.000 1.081 118 I CA 1.266 62.486 61.300 -0.133 0.000 1.353 118 I CB -0.373 37.506 38.000 -0.203 0.000 1.054 118 I HN 0.289 nan 8.210 nan 0.000 0.407 119 W N 0.897 122.097 121.300 -0.167 0.000 2.467 119 W HA -0.095 4.535 4.660 -0.049 0.000 0.275 119 W C 2.692 179.351 176.519 0.234 0.000 1.239 119 W CA 1.036 58.422 57.345 0.069 0.000 1.266 119 W CB -0.735 28.798 29.460 0.121 0.000 1.112 119 W HN -0.008 nan 8.180 nan 0.000 0.576 120 T N -0.451 114.237 114.554 0.222 0.000 2.812 120 T HA -0.235 4.086 4.350 -0.048 0.000 0.264 120 T C 1.674 176.514 174.700 0.232 0.000 1.042 120 T CA 1.643 63.876 62.100 0.221 0.000 1.140 120 T CB -0.214 68.678 68.868 0.040 0.000 0.870 120 T HN -0.004 nan 8.240 nan 0.000 0.445 121 Q N 0.192 120.066 119.800 0.123 0.000 2.084 121 Q HA -0.111 4.200 4.340 -0.048 0.000 0.202 121 Q C 1.922 177.989 176.000 0.112 0.000 0.978 121 Q CA 1.521 57.377 55.803 0.089 0.000 0.844 121 Q CB -0.645 28.107 28.738 0.024 0.000 0.898 121 Q HN 0.618 nan 8.270 nan 0.000 0.426 122 Y N -0.198 120.064 120.300 -0.064 0.000 2.181 122 Y HA -0.204 4.316 4.550 -0.049 0.000 0.288 122 Y C 1.837 177.750 175.900 0.020 0.000 1.146 122 Y CA 1.626 59.645 58.100 -0.135 0.000 1.164 122 Y CB -0.657 37.541 38.460 -0.438 0.000 0.982 122 Y HN 0.284 nan 8.280 nan 0.000 0.515 123 F N 0.995 120.954 119.950 0.014 0.000 2.113 123 F HA -0.171 4.325 4.527 -0.050 0.000 0.297 123 F C 2.033 177.860 175.800 0.045 0.000 1.103 123 F CA 2.169 60.213 58.000 0.074 0.000 1.248 123 F CB -0.496 38.685 39.000 0.301 0.000 0.999 123 F HN 0.002 nan 8.300 nan 0.000 0.475 124 D N 0.084 120.602 120.400 0.197 0.000 2.123 124 D HA -0.159 4.452 4.640 -0.048 0.000 0.196 124 D C 2.398 178.638 176.300 -0.100 0.000 0.992 124 D CA 0.955 55.017 54.000 0.103 0.000 0.833 124 D CB -0.354 40.534 40.800 0.147 0.000 0.954 124 D HN 0.219 nan 8.370 nan 0.000 0.455 125 R N 0.513 120.931 120.500 -0.136 0.000 2.073 125 R HA -0.060 4.250 4.340 -0.048 0.000 0.234 125 R C 2.246 178.340 176.300 -0.345 0.000 1.134 125 R CA 0.867 56.855 56.100 -0.188 0.000 0.952 125 R CB -0.499 29.723 30.300 -0.130 0.000 0.850 125 R HN 0.402 nan 8.270 nan 0.000 0.433 126 Q N -0.551 118.913 119.800 -0.560 0.000 2.084 126 Q HA -0.188 4.123 4.340 -0.048 0.000 0.202 126 Q C 1.967 177.275 176.000 -1.154 0.000 0.978 126 Q CA 1.212 56.487 55.803 -0.880 0.000 0.844 126 Q CB -0.321 27.756 28.738 -1.102 0.000 0.898 126 Q HN 0.318 nan 8.270 nan 0.000 0.426 127 Y N 1.718 121.275 120.300 -1.238 0.000 2.181 127 Y HA -0.172 4.350 4.550 -0.047 0.000 0.288 127 Y C 2.266 177.915 175.900 -0.418 0.000 1.146 127 Y CA 1.448 59.045 58.100 -0.838 0.000 1.164 127 Y CB -0.551 37.624 38.460 -0.475 0.000 0.982 127 Y HN 0.037 nan 8.280 nan 0.000 0.515 128 T N 0.540 114.920 114.554 -0.289 0.000 2.746 128 T HA -0.127 4.194 4.350 -0.048 0.000 0.267 128 T C 2.140 176.723 174.700 -0.196 0.000 1.039 128 T CA 1.453 63.401 62.100 -0.253 0.000 1.142 128 T CB -0.597 68.161 68.868 -0.183 0.000 0.866 128 T HN 0.410 nan 8.240 nan 0.000 0.444 129 A N 1.010 123.700 122.820 -0.216 0.000 1.929 129 A HA -0.025 4.266 4.320 -0.048 0.000 0.216 129 A C 2.610 180.126 177.584 -0.112 0.000 1.176 129 A CA 1.680 53.625 52.037 -0.153 0.000 0.628 129 A CB -0.751 18.149 19.000 -0.167 0.000 0.816 129 A HN 0.413 nan 8.150 nan 0.000 0.444 130 S N -0.376 115.227 115.700 -0.162 0.000 2.348 130 S HA -0.149 4.292 4.470 -0.048 0.000 0.221 130 S C 2.132 176.757 174.600 0.042 0.000 1.033 130 S CA 1.348 59.532 58.200 -0.027 0.000 1.010 130 S CB -0.318 62.908 63.200 0.043 0.000 0.891 130 S HN 0.588 nan 8.310 nan 0.000 0.442 131 R N 1.110 121.614 120.500 0.008 0.000 2.081 131 R HA -0.050 4.260 4.340 -0.048 0.000 0.235 131 R C 2.595 178.897 176.300 0.004 0.000 1.131 131 R CA 1.283 57.383 56.100 -0.001 0.000 0.960 131 R CB -0.601 29.626 30.300 -0.122 0.000 0.856 131 R HN 0.410 nan 8.270 nan 0.000 0.436 132 A N 0.739 123.541 122.820 -0.029 0.000 1.865 132 A HA -0.153 4.138 4.320 -0.048 0.000 0.217 132 A C 2.331 179.930 177.584 0.026 0.000 1.191 132 A CA 1.651 53.679 52.037 -0.015 0.000 0.623 132 A CB -0.863 18.112 19.000 -0.041 0.000 0.826 132 A HN 0.202 nan 8.150 nan 0.000 0.444 133 V N -0.260 119.687 119.914 0.055 0.000 2.407 133 V HA -0.150 3.941 4.120 -0.048 0.000 0.248 133 V C 2.835 179.038 176.094 0.181 0.000 1.055 133 V CA 2.191 64.567 62.300 0.127 0.000 1.049 133 V CB -0.720 31.223 31.823 0.200 0.000 0.662 133 V HN 0.615 nan 8.190 nan 0.000 0.455 134 A N -0.372 122.543 122.820 0.158 0.000 1.933 134 A HA -0.246 4.045 4.320 -0.048 0.000 0.218 134 A C 2.351 180.033 177.584 0.163 0.000 1.175 134 A CA 1.947 54.093 52.037 0.181 0.000 0.628 134 A CB -0.642 18.460 19.000 0.171 0.000 0.814 134 A HN 0.552 nan 8.150 nan 0.000 0.444 135 R N -0.573 119.999 120.500 0.119 0.000 2.096 135 R HA -0.137 4.174 4.340 -0.048 0.000 0.235 135 R C 1.820 178.173 176.300 0.089 0.000 1.127 135 R CA 1.506 57.662 56.100 0.093 0.000 0.968 135 R CB -0.091 30.240 30.300 0.053 0.000 0.861 135 R HN 0.445 nan 8.270 nan 0.000 0.440 136 E N -0.158 120.099 120.200 0.095 0.000 2.152 136 E HA -0.106 4.215 4.350 -0.048 0.000 0.192 136 E C 2.014 178.777 176.600 0.272 0.000 0.983 136 E CA 0.805 57.267 56.400 0.104 0.000 0.818 136 E CB -0.114 29.564 29.700 -0.036 0.000 0.758 136 E HN 0.169 nan 8.360 nan 0.000 0.467 137 V N 1.410 121.491 119.914 0.277 0.000 2.427 137 V HA -0.212 3.879 4.120 -0.048 0.000 0.248 137 V C 2.427 178.571 176.094 0.083 0.000 1.051 137 V CA 1.227 63.637 62.300 0.183 0.000 1.048 137 V CB -0.443 31.474 31.823 0.158 0.000 0.666 137 V HN 0.194 nan 8.190 nan 0.000 0.456 138 L N -0.892 120.383 121.223 0.087 0.000 2.056 138 L HA -0.126 4.185 4.340 -0.048 0.000 0.207 138 L C 2.744 179.632 176.870 0.030 0.000 1.078 138 L CA 1.486 56.347 54.840 0.035 0.000 0.749 138 L CB -0.580 41.497 42.059 0.031 0.000 0.901 138 L HN 0.190 nan 8.230 nan 0.000 0.433 139 R N 0.064 120.596 120.500 0.055 0.000 2.070 139 R HA -0.148 4.163 4.340 -0.048 0.000 0.233 139 R C 2.407 178.734 176.300 0.045 0.000 1.137 139 R CA 1.503 57.628 56.100 0.043 0.000 0.945 139 R CB -0.392 29.933 30.300 0.042 0.000 0.845 139 R HN 0.347 nan 8.270 nan 0.000 0.430 140 A N 0.187 123.058 122.820 0.086 0.000 1.978 140 A HA -0.151 4.140 4.320 -0.048 0.000 0.220 140 A C 1.954 179.538 177.584 0.000 0.000 1.170 140 A CA 2.052 54.135 52.037 0.076 0.000 0.636 140 A CB -0.568 18.531 19.000 0.164 0.000 0.810 140 A HN 0.559 nan 8.150 nan 0.000 0.448 141 T N -4.229 110.314 114.554 -0.018 0.000 3.122 141 T HA 0.410 4.731 4.350 -0.048 0.000 0.250 141 T C 1.171 175.861 174.700 -0.017 0.000 1.067 141 T CA 0.879 62.959 62.100 -0.033 0.000 0.966 141 T CB -0.227 68.613 68.868 -0.047 0.000 1.002 141 T HN 1.654 nan 8.240 nan 0.000 0.542 142 G N 1.663 110.459 108.800 -0.006 0.000 2.356 142 G HA2 -0.228 3.703 3.960 -0.048 0.000 0.296 142 G HA3 -0.228 3.703 3.960 -0.048 0.000 0.296 142 G C -0.020 174.873 174.900 -0.012 0.000 1.022 142 G CA 0.356 45.453 45.100 -0.005 0.000 0.961 142 G HN 0.668 nan 8.290 nan 0.000 0.510 143 T N -0.162 114.381 114.554 -0.018 0.000 2.795 143 T HA 0.523 4.844 4.350 -0.048 0.000 0.282 143 T C -0.020 174.655 174.700 -0.043 0.000 0.980 143 T CA -0.180 61.899 62.100 -0.035 0.000 1.012 143 T CB 1.916 70.751 68.868 -0.055 0.000 0.936 143 T HN 0.439 nan 8.240 nan 0.000 0.457 144 E N 4.064 124.241 120.200 -0.040 0.000 2.255 144 E HA 0.416 4.737 4.350 -0.048 0.000 0.245 144 E C -2.606 173.967 176.600 -0.044 0.000 0.909 144 E CA -2.035 54.345 56.400 -0.033 0.000 0.747 144 E CB 0.553 30.248 29.700 -0.008 0.000 1.215 144 E HN 0.242 nan 8.360 nan 0.000 0.424 145 P HA 0.013 nan 4.420 nan 0.000 0.267 145 P C -0.517 176.813 177.300 0.050 0.000 1.200 145 P CA -0.170 62.879 63.100 -0.086 0.000 0.772 145 P CB 0.521 31.991 31.700 -0.383 0.000 0.855 146 D N 1.685 122.147 120.400 0.102 0.000 2.487 146 D HA 0.084 4.694 4.640 -0.048 0.000 0.243 146 D C 1.328 177.704 176.300 0.127 0.000 1.154 146 D CA 1.811 55.856 54.000 0.074 0.000 0.876 146 D CB 0.065 40.876 40.800 0.018 0.000 1.161 146 D HN 0.689 nan 8.370 nan 0.000 0.478 147 G N 2.196 111.053 108.800 0.095 0.000 2.194 147 G HA2 -0.016 3.914 3.960 -0.048 0.000 0.236 147 G HA3 -0.016 3.914 3.960 -0.048 0.000 0.236 147 G C 0.668 175.640 174.900 0.119 0.000 0.987 147 G CA 0.200 45.369 45.100 0.115 0.000 0.635 147 G HN 1.489 nan 8.290 nan 0.000 0.520 148 G N -2.286 106.577 108.800 0.105 0.000 2.663 148 G HA2 0.172 4.103 3.960 -0.048 0.000 0.686 148 G HA3 0.172 4.103 3.960 -0.048 0.000 0.686 148 G C 0.714 175.691 174.900 0.129 0.000 1.246 148 G CA 0.052 45.208 45.100 0.093 0.000 0.795 148 G HN 1.273 nan 8.290 nan 0.000 0.627 149 V N 1.109 121.083 119.914 0.100 0.000 2.287 149 V HA -0.160 3.930 4.120 -0.048 0.000 0.248 149 V C 2.756 178.963 176.094 0.189 0.000 1.053 149 V CA 2.815 65.196 62.300 0.136 0.000 1.027 149 V CB -0.519 31.356 31.823 0.087 0.000 0.646 149 V HN 0.778 nan 8.190 nan 0.000 0.447 150 E N 0.620 120.897 120.200 0.128 0.000 2.051 150 E HA -0.172 4.149 4.350 -0.048 0.000 0.192 150 E C 2.358 179.033 176.600 0.125 0.000 0.991 150 E CA 1.584 58.047 56.400 0.105 0.000 0.799 150 E CB -0.812 28.929 29.700 0.069 0.000 0.748 150 E HN 0.570 nan 8.360 nan 0.000 0.449 151 A N 0.793 123.702 122.820 0.149 0.000 1.933 151 A HA -0.169 4.122 4.320 -0.048 0.000 0.218 151 A C 2.095 179.798 177.584 0.198 0.000 1.175 151 A CA 1.291 53.423 52.037 0.158 0.000 0.628 151 A CB -0.762 18.336 19.000 0.164 0.000 0.814 151 A HN 0.266 nan 8.150 nan 0.000 0.444 152 F N 0.460 120.459 119.950 0.082 0.000 2.146 152 F HA -0.055 4.442 4.527 -0.049 0.000 0.298 152 F C 1.802 177.616 175.800 0.023 0.000 1.096 152 F CA 1.575 59.606 58.000 0.051 0.000 1.275 152 F CB -0.182 38.830 39.000 0.020 0.000 1.008 152 F HN 0.122 nan 8.300 nan 0.000 0.480 153 L N -0.310 120.934 121.223 0.036 0.000 2.313 153 L HA -0.062 4.249 4.340 -0.048 0.000 0.214 153 L C 0.327 177.200 176.870 0.005 0.000 1.119 153 L CA 0.736 55.548 54.840 -0.047 0.000 0.809 153 L CB -0.680 41.415 42.059 0.059 0.000 0.933 153 L HN 0.056 nan 8.230 nan 0.000 0.449 154 D N 0.529 120.956 120.400 0.044 0.000 2.508 154 D HA 0.142 4.752 4.640 -0.048 0.000 0.224 154 D C 0.317 176.682 176.300 0.107 0.000 1.171 154 D CA -0.373 53.691 54.000 0.107 0.000 1.006 154 D CB 0.171 41.026 40.800 0.090 0.000 1.073 154 D HN 0.264 nan 8.370 nan 0.000 0.513 155 C N 1.397 120.776 119.300 0.130 0.000 3.537 155 C HA 0.631 5.062 4.460 -0.048 0.000 0.241 155 C C 0.267 175.263 174.990 0.011 0.000 3.137 155 C CA -0.698 58.332 59.018 0.021 0.000 1.892 155 C CB 0.709 28.363 27.740 -0.143 0.000 3.438 155 C HN 0.338 nan 8.230 nan 0.000 0.455 156 E N 2.123 122.262 120.200 -0.100 0.000 3.406 156 E HA 0.372 4.693 4.350 -0.048 0.000 0.210 156 E C -2.485 173.913 176.600 -0.336 0.000 1.167 156 E CA -1.483 54.801 56.400 -0.192 0.000 1.132 156 E CB 0.425 29.994 29.700 -0.218 0.000 1.309 156 E HN 0.548 nan 8.360 nan 0.000 0.424 157 P HA 0.156 nan 4.420 nan 0.000 0.272 157 P C -0.355 176.700 177.300 -0.409 0.000 1.230 157 P CA -0.617 62.188 63.100 -0.491 0.000 0.788 157 P CB 1.291 32.548 31.700 -0.738 0.000 0.949 158 L N 2.657 123.609 121.223 -0.452 0.000 2.438 158 L HA 0.522 4.832 4.340 -0.048 0.000 0.270 158 L C -1.568 175.194 176.870 -0.179 0.000 0.972 158 L CA -0.967 53.757 54.840 -0.193 0.000 0.831 158 L CB 1.650 43.661 42.059 -0.080 0.000 1.273 158 L HN 0.173 nan 8.230 nan 0.000 0.405 159 L N 5.265 126.522 121.223 0.057 0.000 2.296 159 L HA 0.664 4.975 4.340 -0.048 0.000 0.286 159 L C -0.874 176.172 176.870 0.294 0.000 1.023 159 L CA -0.025 54.959 54.840 0.240 0.000 0.812 159 L CB 1.134 43.580 42.059 0.644 0.000 1.223 159 L HN 0.678 nan 8.230 nan 0.000 0.421 160 R N 5.045 125.722 120.500 0.295 0.000 2.451 160 R HA 0.390 4.701 4.340 -0.048 0.000 0.307 160 R C -1.649 174.924 176.300 0.455 0.000 0.965 160 R CA -0.564 55.730 56.100 0.323 0.000 0.865 160 R CB 1.689 32.132 30.300 0.238 0.000 1.174 160 R HN 0.588 nan 8.270 nan 0.000 0.455 161 F N 3.292 123.529 119.950 0.479 0.000 2.411 161 F HA 0.469 4.967 4.527 -0.047 0.000 0.352 161 F C -0.322 175.774 175.800 0.494 0.000 1.123 161 F CA -0.527 57.828 58.000 0.591 0.000 1.044 161 F CB 0.858 40.387 39.000 0.882 0.000 1.135 161 F HN 0.267 nan 8.300 nan 0.000 0.461 162 R N 4.740 125.202 120.500 -0.063 0.000 2.599 162 R HA 0.318 4.628 4.340 -0.048 0.000 0.295 162 R C -1.946 174.305 176.300 -0.083 0.000 0.963 162 R CA -1.047 55.022 56.100 -0.053 0.000 0.883 162 R CB 1.957 32.130 30.300 -0.211 0.000 1.171 162 R HN 0.680 nan 8.270 nan 0.000 0.450 163 Y N 3.495 123.693 120.300 -0.170 0.000 2.328 163 Y HA 0.418 4.939 4.550 -0.048 0.000 0.337 163 Y C -1.552 174.251 175.900 -0.161 0.000 0.966 163 Y CA -1.211 56.894 58.100 0.008 0.000 1.136 163 Y CB 0.686 39.190 38.460 0.073 0.000 1.170 163 Y HN 0.422 nan 8.280 nan 0.000 0.470 164 F N 8.645 128.168 119.950 -0.712 0.000 2.308 164 F HA 0.446 4.942 4.527 -0.052 0.000 0.370 164 F C -2.117 173.181 175.800 -0.837 0.000 1.100 164 F CA -2.885 54.766 58.000 -0.583 0.000 1.108 164 F CB 0.428 39.273 39.000 -0.258 0.000 1.293 164 F HN 0.401 nan 8.300 nan 0.000 0.478 179 R N 0.914 121.416 120.500 0.002 0.000 2.290 179 R HA 0.371 4.682 4.340 -0.048 0.000 0.197 179 R C -0.083 176.278 176.300 0.102 0.000 0.913 179 R CA 0.429 56.570 56.100 0.069 0.000 1.040 179 R CB 0.826 31.193 30.300 0.111 0.000 0.992 179 R HN 0.537 nan 8.270 nan 0.000 0.500 180 M N 0.304 119.949 119.600 0.074 0.000 2.265 180 M HA 0.400 4.851 4.480 -0.048 0.000 0.262 180 M C -1.530 174.822 176.300 0.085 0.000 1.026 180 M CA -0.539 54.827 55.300 0.110 0.000 0.987 180 M CB 1.646 34.364 32.600 0.196 0.000 1.937 180 M HN 0.030 nan 8.290 nan 0.000 0.481 181 A N 5.545 128.404 122.820 0.064 0.000 2.492 181 A HA 0.529 4.820 4.320 -0.048 0.000 0.236 181 A C -2.634 175.039 177.584 0.147 0.000 1.078 181 A CA -0.587 51.483 52.037 0.054 0.000 0.773 181 A CB -0.760 18.262 19.000 0.037 0.000 1.023 181 A HN 0.576 nan 8.150 nan 0.000 0.504 182 P HA 0.283 nan 4.420 nan 0.000 0.269 182 P C -0.374 176.991 177.300 0.110 0.000 1.215 182 P CA 0.727 63.904 63.100 0.127 0.000 0.780 182 P CB 0.401 32.230 31.700 0.216 0.000 0.898 183 H N -0.587 118.431 119.070 -0.086 0.000 2.901 183 H HA 0.232 4.762 4.556 -0.044 0.000 0.267 183 H C -1.753 173.448 175.328 -0.211 0.000 1.434 183 H CA -0.817 55.151 56.048 -0.132 0.000 1.215 183 H CB -0.176 29.462 29.762 -0.208 0.000 1.825 183 H HN 0.446 nan 8.280 nan 0.000 0.470 184 Y N 0.020 120.302 120.300 -0.030 0.000 2.562 184 Y HA 0.621 5.150 4.550 -0.036 0.000 0.343 184 Y C -0.932 175.128 175.900 0.266 0.000 1.025 184 Y CA -1.194 56.927 58.100 0.034 0.000 1.082 184 Y CB 1.026 39.531 38.460 0.075 0.000 1.264 184 Y HN 0.410 nan 8.280 nan 0.000 0.478 185 D N 1.986 122.641 120.400 0.426 0.000 2.210 185 D HA 0.282 4.893 4.640 -0.048 0.000 0.249 185 D C 0.401 176.879 176.300 0.297 0.000 1.062 185 D CA -0.280 53.921 54.000 0.335 0.000 0.891 185 D CB 1.888 42.976 40.800 0.480 0.000 1.186 185 D HN 0.742 nan 8.370 nan 0.000 0.432 186 L N 0.933 122.255 121.223 0.165 0.000 2.629 186 L HA 0.052 4.363 4.340 -0.048 0.000 0.230 186 L C 1.110 178.151 176.870 0.286 0.000 1.151 186 L CA -0.056 54.944 54.840 0.267 0.000 0.924 186 L CB -0.414 41.743 42.059 0.163 0.000 1.137 186 L HN 0.253 nan 8.230 nan 0.000 0.457 187 S N -0.728 115.115 115.700 0.238 0.000 2.640 187 S HA 0.160 4.601 4.470 -0.048 0.000 0.262 187 S C 0.831 175.550 174.600 0.199 0.000 1.232 187 S CA -0.553 57.764 58.200 0.195 0.000 0.988 187 S CB 1.147 64.525 63.200 0.296 0.000 1.034 187 S HN 0.133 nan 8.310 nan 0.000 0.569 188 M N 0.860 120.537 119.600 0.128 0.000 2.171 188 M HA 0.246 4.697 4.480 -0.048 0.000 0.260 188 M C 0.191 176.603 176.300 0.186 0.000 1.087 188 M CA 1.534 56.919 55.300 0.141 0.000 1.154 188 M CB -0.619 32.018 32.600 0.061 0.000 1.331 188 M HN 0.866 nan 8.290 nan 0.000 0.431 189 V N -3.021 117.004 119.914 0.185 0.000 3.114 189 V HA 0.765 4.856 4.120 -0.048 0.000 0.308 189 V C -0.993 175.231 176.094 0.217 0.000 1.168 189 V CA -0.601 61.814 62.300 0.193 0.000 1.015 189 V CB 1.576 33.498 31.823 0.164 0.000 1.050 189 V HN 0.203 nan 8.190 nan 0.000 0.433 190 T N 4.213 118.884 114.554 0.196 0.000 2.841 190 T HA 0.731 5.052 4.350 -0.048 0.000 0.285 190 T C -0.968 173.767 174.700 0.057 0.000 0.991 190 T CA -0.230 61.970 62.100 0.166 0.000 0.966 190 T CB 1.243 70.248 68.868 0.228 0.000 0.962 190 T HN 0.625 nan 8.240 nan 0.000 0.438 191 L N 3.872 125.121 121.223 0.044 0.000 2.295 191 L HA 0.633 4.944 4.340 -0.048 0.000 0.285 191 L C -0.430 176.421 176.870 -0.031 0.000 1.035 191 L CA -0.300 54.516 54.840 -0.040 0.000 0.806 191 L CB 1.157 43.183 42.059 -0.056 0.000 1.214 191 L HN 0.608 nan 8.230 nan 0.000 0.426 192 I N 2.901 123.423 120.570 -0.081 0.000 2.466 192 I HA 0.402 4.543 4.170 -0.048 0.000 0.289 192 I C -0.524 175.598 176.117 0.008 0.000 1.026 192 I CA -0.558 60.727 61.300 -0.023 0.000 1.078 192 I CB 1.806 39.784 38.000 -0.037 0.000 1.249 192 I HN 0.505 nan 8.210 nan 0.000 0.429 193 Q N 5.910 125.766 119.800 0.092 0.000 2.333 193 Q HA 0.554 4.865 4.340 -0.048 0.000 0.267 193 Q C -1.270 174.823 176.000 0.154 0.000 1.012 193 Q CA -0.748 55.138 55.803 0.138 0.000 0.824 193 Q CB 3.015 31.877 28.738 0.206 0.000 1.290 193 Q HN 0.563 nan 8.270 nan 0.000 0.449 194 Q N 0.248 120.141 119.800 0.155 0.000 2.552 194 Q HA 0.600 4.911 4.340 -0.048 0.000 0.289 194 Q C -0.906 175.197 176.000 0.170 0.000 1.097 194 Q CA -0.876 55.011 55.803 0.141 0.000 0.812 194 Q CB 2.352 31.159 28.738 0.114 0.000 1.460 194 Q HN 0.645 nan 8.270 nan 0.000 0.452 195 T N -1.421 113.207 114.554 0.123 0.000 2.841 195 T HA 0.561 4.882 4.350 -0.048 0.000 0.285 195 T C -2.568 172.118 174.700 -0.022 0.000 0.991 195 T CA -1.932 60.214 62.100 0.076 0.000 0.966 195 T CB 1.345 70.291 68.868 0.129 0.000 0.962 195 T HN 0.291 nan 8.240 nan 0.000 0.438 196 P HA 0.257 nan 4.420 nan 0.000 0.273 196 P C -0.055 177.167 177.300 -0.130 0.000 1.250 196 P CA -0.429 62.494 63.100 -0.296 0.000 0.793 196 P CB 0.552 31.718 31.700 -0.890 0.000 1.011 202 V N 6.265 125.725 119.914 -0.757 0.000 2.318 202 V HA 0.275 4.366 4.120 -0.048 0.000 0.271 202 V C 0.457 175.999 176.094 -0.920 0.000 1.030 202 V CA 0.276 62.237 62.300 -0.566 0.000 0.844 202 V CB 0.828 32.487 31.823 -0.274 0.000 1.015 202 V HN 0.915 nan 8.190 nan 0.000 0.460 203 S N 4.189 119.558 115.700 -0.552 0.000 2.371 203 S HA 0.085 4.525 4.470 -0.048 0.000 0.221 203 S C 0.708 175.235 174.600 -0.122 0.000 1.036 203 S CA 0.173 58.192 58.200 -0.301 0.000 0.965 203 S CB -0.061 63.083 63.200 -0.094 0.000 0.845 203 S HN 0.512 nan 8.310 nan 0.000 0.475 204 L N 2.807 123.981 121.223 -0.081 0.000 2.455 204 L HA 0.246 4.557 4.340 -0.048 0.000 0.272 204 L C -0.343 176.551 176.870 0.040 0.000 1.174 204 L CA 0.743 55.599 54.840 0.026 0.000 0.869 204 L CB 0.118 42.206 42.059 0.049 0.000 1.130 204 L HN 0.197 nan 8.230 nan 0.000 0.474 205 Q N 3.680 123.524 119.800 0.073 0.000 2.345 205 Q HA 0.815 5.126 4.340 -0.048 0.000 0.275 205 Q C -1.502 174.563 176.000 0.108 0.000 1.063 205 Q CA -0.883 54.948 55.803 0.046 0.000 0.819 205 Q CB 2.219 30.939 28.738 -0.030 0.000 1.356 205 Q HN 0.827 nan 8.270 nan 0.000 0.418 206 A N 1.336 124.297 122.820 0.235 0.000 2.454 206 A HA 0.512 4.803 4.320 -0.048 0.000 0.302 206 A C -1.128 176.519 177.584 0.105 0.000 1.079 206 A CA -0.617 51.582 52.037 0.270 0.000 0.731 206 A CB 1.811 21.019 19.000 0.347 0.000 1.299 206 A HN 0.608 nan 8.150 nan 0.000 0.413 207 E N 1.309 121.418 120.200 -0.151 0.000 2.223 207 E HA 0.440 4.761 4.350 -0.048 0.000 0.282 207 E C -1.422 175.077 176.600 -0.168 0.000 1.046 207 E CA 0.120 56.262 56.400 -0.430 0.000 0.857 207 E CB 0.759 30.087 29.700 -0.620 0.000 1.055 207 E HN 0.372 nan 8.360 nan 0.000 0.409 208 V N 3.119 122.955 119.914 -0.131 0.000 2.569 208 V HA 0.405 4.496 4.120 -0.048 0.000 0.301 208 V C 0.761 176.817 176.094 -0.063 0.000 1.044 208 V CA -0.302 61.964 62.300 -0.058 0.000 0.874 208 V CB 1.470 33.288 31.823 -0.008 0.000 1.002 208 V HN 0.851 nan 8.190 nan 0.000 0.424 209 G N 3.100 111.867 108.800 -0.055 0.000 2.225 209 G HA2 0.079 4.010 3.960 -0.048 0.000 0.267 209 G HA3 0.079 4.010 3.960 -0.048 0.000 0.267 209 G C 1.170 176.031 174.900 -0.065 0.000 1.024 209 G CA 0.777 45.849 45.100 -0.047 0.000 0.784 209 G HN 2.493 nan 8.290 nan 0.000 0.507 210 G N -2.528 106.210 108.800 -0.104 0.000 2.143 210 G HA2 0.287 4.218 3.960 -0.048 0.000 0.249 210 G HA3 0.287 4.218 3.960 -0.048 0.000 0.249 210 G C 0.489 175.302 174.900 -0.144 0.000 0.981 210 G CA 1.159 46.186 45.100 -0.122 0.000 0.665 210 G HN 2.452 nan 8.290 nan 0.000 0.528 211 A N -0.764 121.961 122.820 -0.158 0.000 2.449 211 A HA 0.776 5.067 4.320 -0.048 0.000 0.302 211 A C -0.562 176.931 177.584 -0.152 0.000 1.048 211 A CA -0.781 51.187 52.037 -0.114 0.000 0.708 211 A CB 0.981 19.972 19.000 -0.015 0.000 1.274 211 A HN 0.692 nan 8.150 nan 0.000 0.410 212 F N 1.939 121.897 119.950 0.013 0.000 2.502 212 F HA 0.343 4.839 4.527 -0.052 0.000 0.371 212 F C 1.049 176.849 175.800 -0.001 0.000 1.083 212 F CA 0.955 58.946 58.000 -0.015 0.000 1.174 212 F CB 0.994 39.992 39.000 -0.004 0.000 1.096 212 F HN 0.463 nan 8.300 nan 0.000 0.545 213 T N 3.185 117.831 114.554 0.153 0.000 2.902 213 T HA 0.223 4.544 4.350 -0.048 0.000 0.283 213 T C -0.553 174.203 174.700 0.093 0.000 1.009 213 T CA -0.862 61.298 62.100 0.099 0.000 1.051 213 T CB 0.907 69.811 68.868 0.060 0.000 0.999 213 T HN 0.257 nan 8.240 nan 0.000 0.474 214 D N 1.597 122.033 120.400 0.060 0.000 2.414 214 D HA 0.273 4.883 4.640 -0.048 0.000 0.242 214 D C -0.294 176.037 176.300 0.050 0.000 1.129 214 D CA 0.301 54.319 54.000 0.030 0.000 0.885 214 D CB 0.432 41.233 40.800 0.002 0.000 1.198 214 D HN 0.298 nan 8.370 nan 0.000 0.437 215 L N 4.206 125.456 121.223 0.044 0.000 2.488 215 L HA 0.303 4.614 4.340 -0.048 0.000 0.250 215 L C -2.232 174.702 176.870 0.106 0.000 1.280 215 L CA -1.536 53.354 54.840 0.084 0.000 0.929 215 L CB 1.284 43.330 42.059 -0.023 0.000 1.200 215 L HN 0.204 nan 8.230 nan 0.000 0.495 216 P HA 0.046 nan 4.420 nan 0.000 0.274 216 P C -0.672 176.708 177.300 0.134 0.000 1.246 216 P CA -0.333 62.836 63.100 0.116 0.000 0.795 216 P CB 0.599 32.340 31.700 0.068 0.000 1.006 217 Y N -0.158 120.151 120.300 0.016 0.000 2.607 217 Y HA 0.288 4.808 4.550 -0.049 0.000 0.348 217 Y C 0.276 176.160 175.900 -0.026 0.000 1.261 217 Y CA -0.324 57.792 58.100 0.027 0.000 1.480 217 Y CB 0.196 38.670 38.460 0.022 0.000 1.358 217 Y HN 0.231 nan 8.280 nan 0.000 0.630 218 R N 3.929 124.254 120.500 -0.293 0.000 2.797 218 R HA 0.199 4.510 4.340 -0.048 0.000 0.274 218 R C -2.596 173.620 176.300 -0.140 0.000 1.652 218 R CA -1.636 54.219 56.100 -0.409 0.000 1.175 218 R CB 1.362 31.424 30.300 -0.397 0.000 1.283 218 R HN 0.472 nan 8.270 nan 0.000 0.513 219 P HA -0.197 nan 4.420 nan 0.000 0.219 219 P C 0.719 178.025 177.300 0.010 0.000 1.144 219 P CA 1.393 64.525 63.100 0.053 0.000 0.806 219 P CB 0.322 32.078 31.700 0.095 0.000 0.771 220 D N -2.159 118.215 120.400 -0.044 0.000 2.360 220 D HA 0.193 4.804 4.640 -0.048 0.000 0.210 220 D C 0.547 176.836 176.300 -0.018 0.000 1.047 220 D CA 0.053 54.032 54.000 -0.034 0.000 0.854 220 D CB 0.215 40.979 40.800 -0.060 0.000 0.936 220 D HN 0.042 nan 8.370 nan 0.000 0.514 221 A N -0.032 122.783 122.820 -0.008 0.000 2.566 221 A HA 0.609 4.899 4.320 -0.048 0.000 0.292 221 A C -1.410 176.238 177.584 0.107 0.000 1.112 221 A CA -0.772 51.298 52.037 0.054 0.000 0.707 221 A CB 2.362 21.402 19.000 0.068 0.000 1.302 221 A HN 0.053 nan 8.150 nan 0.000 0.409 222 V N 1.262 121.236 119.914 0.101 0.000 2.581 222 V HA 0.669 4.760 4.120 -0.048 0.000 0.303 222 V C -0.975 175.093 176.094 -0.042 0.000 1.041 222 V CA -0.770 61.555 62.300 0.040 0.000 0.907 222 V CB 1.464 33.279 31.823 -0.014 0.000 0.994 222 V HN 1.021 nan 8.190 nan 0.000 0.442 223 L N 7.148 128.252 121.223 -0.198 0.000 2.290 223 L HA 0.574 4.885 4.340 -0.048 0.000 0.284 223 L C -0.522 175.986 176.870 -0.603 0.000 1.078 223 L CA 0.431 54.917 54.840 -0.590 0.000 0.815 223 L CB 1.366 42.998 42.059 -0.712 0.000 1.162 223 L HN 0.488 nan 8.230 nan 0.000 0.435 224 V N 6.235 125.672 119.914 -0.795 0.000 2.384 224 V HA 0.404 4.495 4.120 -0.048 0.000 0.287 224 V C -0.454 175.195 176.094 -0.741 0.000 1.020 224 V CA -0.410 61.439 62.300 -0.753 0.000 0.850 224 V CB 1.027 32.240 31.823 -1.016 0.000 0.987 224 V HN 0.492 nan 8.190 nan 0.000 0.436 225 F N 2.849 122.591 119.950 -0.347 0.000 2.436 225 F HA 0.506 5.008 4.527 -0.041 0.000 0.340 225 F C 0.577 176.323 175.800 -0.090 0.000 1.113 225 F CA -0.763 57.089 58.000 -0.247 0.000 1.022 225 F CB 1.252 40.091 39.000 -0.269 0.000 1.128 225 F HN 0.381 nan 8.300 nan 0.000 0.466 226 C N 2.509 121.931 119.300 0.204 0.000 2.463 226 C HA 0.744 5.175 4.460 -0.048 0.000 0.380 226 C C 0.941 176.071 174.990 0.233 0.000 1.264 226 C CA -0.519 58.619 59.018 0.199 0.000 2.161 226 C CB 0.193 28.041 27.740 0.180 0.000 2.515 226 C HN 0.973 nan 8.230 nan 0.000 0.565 227 G N 0.816 109.770 108.800 0.256 0.000 2.601 227 G HA2 0.528 4.459 3.960 -0.048 0.000 0.317 227 G HA3 0.528 4.459 3.960 -0.048 0.000 0.317 227 G C 0.793 175.898 174.900 0.342 0.000 1.246 227 G CA 0.192 45.483 45.100 0.318 0.000 1.012 227 G HN 0.955 nan 8.290 nan 0.000 0.494 228 A N -0.298 122.802 122.820 0.466 0.000 1.948 228 A HA -0.080 4.211 4.320 -0.048 0.000 0.220 228 A C 2.230 180.105 177.584 0.485 0.000 1.177 228 A CA 1.350 53.727 52.037 0.567 0.000 0.636 228 A CB -0.390 19.123 19.000 0.855 0.000 0.815 228 A HN 0.466 nan 8.150 nan 0.000 0.449 229 I N -0.306 120.492 120.570 0.379 0.000 2.394 229 I HA -0.213 3.928 4.170 -0.048 0.000 0.251 229 I C 2.841 179.066 176.117 0.181 0.000 1.136 229 I CA 1.269 62.718 61.300 0.247 0.000 1.425 229 I CB -1.545 36.566 38.000 0.184 0.000 1.079 229 I HN 0.383 nan 8.210 nan 0.000 0.425 230 A N 0.617 123.559 122.820 0.202 0.000 1.898 230 A HA -0.171 4.120 4.320 -0.048 0.000 0.216 230 A C 2.422 180.085 177.584 0.132 0.000 1.181 230 A CA 2.246 54.376 52.037 0.155 0.000 0.620 230 A CB -0.996 18.099 19.000 0.159 0.000 0.819 230 A HN 0.389 nan 8.150 nan 0.000 0.442 231 T N 0.242 114.910 114.554 0.190 0.000 2.684 231 T HA -0.164 4.156 4.350 -0.048 0.000 0.267 231 T C 1.850 176.687 174.700 0.228 0.000 1.036 231 T CA 1.608 63.826 62.100 0.197 0.000 1.148 231 T CB -0.429 68.580 68.868 0.235 0.000 0.863 231 T HN 0.292 nan 8.240 nan 0.000 0.436 232 L N 1.070 122.425 121.223 0.219 0.000 1.994 232 L HA 0.024 4.335 4.340 -0.048 0.000 0.208 232 L C 2.563 179.407 176.870 -0.043 0.000 1.071 232 L CA 1.474 56.247 54.840 -0.112 0.000 0.745 232 L CB -0.944 40.700 42.059 -0.691 0.000 0.892 232 L HN 0.111 nan 8.230 nan 0.000 0.431 233 V N -0.503 119.427 119.914 0.028 0.000 2.490 233 V HA -0.224 3.867 4.120 -0.048 0.000 0.250 233 V C 2.315 178.403 176.094 -0.009 0.000 1.061 233 V CA 2.133 64.457 62.300 0.040 0.000 1.064 233 V CB -0.565 31.148 31.823 -0.183 0.000 0.670 233 V HN 0.844 nan 8.190 nan 0.000 0.461 234 T N -2.774 111.780 114.554 0.000 0.000 3.144 234 T HA 0.295 4.615 4.350 -0.048 0.000 0.249 234 T C 1.336 176.043 174.700 0.011 0.000 1.089 234 T CA 0.640 62.737 62.100 -0.005 0.000 0.989 234 T CB 0.120 68.983 68.868 -0.009 0.000 0.992 234 T HN 1.326 nan 8.240 nan 0.000 0.540 235 G N 0.692 109.510 108.800 0.030 0.000 2.198 235 G HA2 0.148 4.079 3.960 -0.048 0.000 0.257 235 G HA3 0.148 4.079 3.960 -0.048 0.000 0.257 235 G C 0.975 175.900 174.900 0.043 0.000 1.042 235 G CA 0.197 45.319 45.100 0.037 0.000 0.791 235 G HN 1.806 nan 8.290 nan 0.000 0.502 236 G N -1.598 107.239 108.800 0.061 0.000 2.141 236 G HA2 -0.271 3.660 3.960 -0.048 0.000 0.242 236 G HA3 -0.271 3.660 3.960 -0.048 0.000 0.242 236 G C 0.826 175.729 174.900 0.004 0.000 0.982 236 G CA 1.098 46.220 45.100 0.036 0.000 0.662 236 G HN 0.966 nan 8.290 nan 0.000 0.527 237 Q N -0.890 118.910 119.800 0.000 0.000 2.451 237 Q HA 0.318 4.629 4.340 -0.048 0.000 0.206 237 Q C 0.534 176.511 176.000 -0.038 0.000 0.947 237 Q CA 0.822 56.610 55.803 -0.025 0.000 0.937 237 Q CB 0.856 29.573 28.738 -0.034 0.000 1.025 237 Q HN 0.467 nan 8.270 nan 0.000 0.511 238 V N 1.201 121.107 119.914 -0.013 0.000 2.588 238 V HA 0.243 4.334 4.120 -0.048 0.000 0.304 238 V C -0.449 175.652 176.094 0.012 0.000 1.042 238 V CA -1.048 61.247 62.300 -0.009 0.000 0.877 238 V CB 2.008 33.837 31.823 0.012 0.000 0.996 238 V HN 0.000 nan 8.190 nan 0.000 0.425 239 K N 3.195 123.599 120.400 0.006 0.000 2.174 239 K HA 0.750 5.041 4.320 -0.048 0.000 0.275 239 K C -0.207 176.416 176.600 0.038 0.000 1.015 239 K CA -0.367 55.919 56.287 -0.002 0.000 0.933 239 K CB 1.437 33.929 32.500 -0.014 0.000 1.025 239 K HN 0.852 nan 8.250 nan 0.000 0.463 240 A N 6.126 128.952 122.820 0.011 0.000 2.511 240 A HA 0.358 4.649 4.320 -0.048 0.000 0.340 240 A C -2.391 175.207 177.584 0.024 0.000 1.396 240 A CA -1.641 50.439 52.037 0.072 0.000 0.887 240 A CB 0.167 19.235 19.000 0.114 0.000 1.145 240 A HN 0.634 nan 8.150 nan 0.000 0.497 241 P HA 0.196 nan 4.420 nan 0.000 0.275 241 P C -0.478 176.893 177.300 0.118 0.000 1.227 241 P CA -0.147 62.984 63.100 0.052 0.000 0.781 241 P CB 0.865 32.615 31.700 0.084 0.000 0.906 242 R N 2.495 123.034 120.500 0.065 0.000 2.582 242 R HA 0.342 4.653 4.340 -0.048 0.000 0.271 242 R C 0.635 177.002 176.300 0.111 0.000 1.078 242 R CA -0.173 55.968 56.100 0.068 0.000 1.127 242 R CB 0.324 30.665 30.300 0.069 0.000 1.038 242 R HN 0.767 nan 8.270 nan 0.000 0.500 243 H N -0.177 118.767 119.070 -0.210 0.000 2.990 243 H HA 0.434 4.966 4.556 -0.041 0.000 0.336 243 H C -0.800 174.386 175.328 -0.237 0.000 1.306 243 H CA -0.927 54.995 56.048 -0.209 0.000 1.118 243 H CB 1.800 31.300 29.762 -0.437 0.000 1.856 243 H HN 0.936 nan 8.280 nan 0.000 0.538 244 H N -1.695 117.368 119.070 -0.012 0.000 2.967 244 H HA 0.564 5.090 4.556 -0.051 0.000 0.318 244 H C -1.850 173.471 175.328 -0.011 0.000 1.375 244 H CA -1.024 54.974 56.048 -0.083 0.000 1.132 244 H CB 1.611 31.254 29.762 -0.199 0.000 1.848 244 H HN 0.370 nan 8.280 nan 0.000 0.524 245 V N 1.118 121.176 119.914 0.240 0.000 2.384 245 V HA 0.578 4.668 4.120 -0.048 0.000 0.287 245 V C 0.482 176.612 176.094 0.060 0.000 1.020 245 V CA -0.327 62.048 62.300 0.126 0.000 0.850 245 V CB 0.671 32.524 31.823 0.049 0.000 0.987 245 V HN 0.914 nan 8.190 nan 0.000 0.436 246 A N 4.034 126.904 122.820 0.083 0.000 2.279 246 A HA 0.956 5.247 4.320 -0.048 0.000 0.303 246 A C 0.274 177.989 177.584 0.218 0.000 1.108 246 A CA 0.056 52.143 52.037 0.084 0.000 0.830 246 A CB 1.210 20.294 19.000 0.140 0.000 1.106 246 A HN 1.221 nan 8.150 nan 0.000 0.493 258 R N -0.494 120.022 120.500 0.028 0.000 2.766 258 R HA 0.875 5.186 4.340 -0.048 0.000 0.270 258 R C -1.351 175.064 176.300 0.192 0.000 1.035 258 R CA -0.662 55.477 56.100 0.066 0.000 0.911 258 R CB 1.179 31.438 30.300 -0.068 0.000 1.243 258 R HN 1.076 nan 8.270 nan 0.000 0.460 259 T N -1.509 113.159 114.554 0.189 0.000 2.903 259 T HA 0.667 4.988 4.350 -0.048 0.000 0.299 259 T C -0.800 173.926 174.700 0.043 0.000 1.093 259 T CA -0.605 61.611 62.100 0.192 0.000 1.002 259 T CB 1.761 70.770 68.868 0.235 0.000 1.127 259 T HN 0.866 nan 8.240 nan 0.000 0.488 260 S N 0.543 116.217 115.700 -0.044 0.000 2.548 260 S HA 0.679 5.120 4.470 -0.048 0.000 0.276 260 S C -0.777 173.791 174.600 -0.054 0.000 1.129 260 S CA -0.827 57.381 58.200 0.013 0.000 0.931 260 S CB 1.761 65.032 63.200 0.119 0.000 1.068 260 S HN 0.939 nan 8.310 nan 0.000 0.480 261 S N 2.265 118.044 115.700 0.131 0.000 2.520 261 S HA 0.569 5.009 4.470 -0.048 0.000 0.324 261 S C -0.861 173.876 174.600 0.227 0.000 1.069 261 S CA -0.488 57.917 58.200 0.342 0.000 1.121 261 S CB -0.013 63.544 63.200 0.596 0.000 0.971 261 S HN 0.710 nan 8.310 nan 0.000 0.463 262 V N 6.526 126.540 119.914 0.167 0.000 2.347 262 V HA 0.491 4.582 4.120 -0.048 0.000 0.280 262 V C -0.607 175.423 176.094 -0.107 0.000 1.021 262 V CA -0.707 61.569 62.300 -0.040 0.000 0.847 262 V CB 0.831 32.543 31.823 -0.186 0.000 0.990 262 V HN 0.840 nan 8.190 nan 0.000 0.444 263 F N 6.306 126.103 119.950 -0.255 0.000 2.375 263 F HA 0.666 5.166 4.527 -0.045 0.000 0.361 263 F C -0.647 175.022 175.800 -0.219 0.000 1.117 263 F CA -1.022 56.862 58.000 -0.193 0.000 1.037 263 F CB 0.780 39.688 39.000 -0.153 0.000 1.192 263 F HN 0.355 nan 8.300 nan 0.000 0.452 264 F N 6.729 126.503 119.950 -0.293 0.000 2.411 264 F HA 0.366 4.868 4.527 -0.042 0.000 0.355 264 F C -0.315 175.288 175.800 -0.328 0.000 1.117 264 F CA -0.801 57.089 58.000 -0.184 0.000 1.139 264 F CB 1.165 40.067 39.000 -0.163 0.000 1.120 264 F HN 0.277 nan 8.300 nan 0.000 0.493 265 L N 6.114 127.409 121.223 0.121 0.000 2.270 265 L HA 0.452 4.763 4.340 -0.048 0.000 0.286 265 L C -0.438 176.407 176.870 -0.040 0.000 1.059 265 L CA -0.182 54.700 54.840 0.071 0.000 0.839 265 L CB -0.156 42.022 42.059 0.199 0.000 1.221 265 L HN 0.514 nan 8.230 nan 0.000 0.431 266 R N 6.360 126.761 120.500 -0.165 0.000 2.460 266 R HA 0.561 4.872 4.340 -0.048 0.000 0.303 266 R C -2.416 173.689 176.300 -0.324 0.000 0.968 266 R CA -1.878 54.078 56.100 -0.241 0.000 0.889 266 R CB 0.997 31.114 30.300 -0.305 0.000 1.123 266 R HN 0.429 nan 8.270 nan 0.000 0.455 267 P HA -0.059 nan 4.420 nan 0.000 0.272 267 P C -0.810 176.379 177.300 -0.185 0.000 1.254 267 P CA -0.327 62.483 63.100 -0.483 0.000 0.795 267 P CB 0.558 31.914 31.700 -0.573 0.000 1.022 268 N N -0.816 117.880 118.700 -0.006 0.000 2.483 268 N HA 0.152 4.863 4.740 -0.048 0.000 0.269 268 N C 1.480 177.156 175.510 0.277 0.000 1.209 268 N CA -0.211 52.939 53.050 0.166 0.000 0.969 268 N CB 0.546 39.131 38.487 0.165 0.000 1.173 268 N HN 0.394 nan 8.380 nan 0.000 0.475 269 A N 0.744 123.741 122.820 0.295 0.000 1.978 269 A HA -0.202 4.089 4.320 -0.048 0.000 0.220 269 A C 1.264 179.030 177.584 0.304 0.000 1.170 269 A CA 1.851 54.074 52.037 0.310 0.000 0.636 269 A CB -0.357 18.740 19.000 0.160 0.000 0.810 269 A HN 0.796 nan 8.150 nan 0.000 0.448 270 D N -1.558 118.993 120.400 0.250 0.000 2.328 270 D HA -0.002 4.609 4.640 -0.048 0.000 0.221 270 D C 0.402 176.854 176.300 0.254 0.000 1.072 270 D CA -0.613 53.509 54.000 0.203 0.000 0.850 270 D CB -0.663 40.222 40.800 0.143 0.000 0.922 270 D HN 0.267 nan 8.370 nan 0.000 0.516 271 F N 2.684 122.782 119.950 0.247 0.000 2.602 271 F HA 0.212 4.708 4.527 -0.051 0.000 0.385 271 F C -0.212 175.774 175.800 0.311 0.000 1.063 271 F CA -0.140 58.042 58.000 0.304 0.000 1.233 271 F CB 0.381 39.597 39.000 0.360 0.000 1.067 271 F HN -0.281 nan 8.300 nan 0.000 0.564 272 T N 8.240 122.514 114.554 -0.467 0.000 2.888 272 T HA 0.670 4.991 4.350 -0.048 0.000 0.284 272 T C -0.894 173.375 174.700 -0.717 0.000 1.017 272 T CA -0.185 61.589 62.100 -0.543 0.000 1.022 272 T CB 1.132 69.847 68.868 -0.256 0.000 1.013 272 T HN 0.497 nan 8.240 nan 0.000 0.465 273 F N -1.092 118.516 119.950 -0.570 0.000 2.685 273 F HA 0.770 5.267 4.527 -0.049 0.000 0.315 273 F C -0.238 175.417 175.800 -0.242 0.000 1.126 273 F CA -1.418 56.333 58.000 -0.416 0.000 0.950 273 F CB 1.112 39.840 39.000 -0.453 0.000 1.360 273 F HN 0.434 nan 8.300 nan 0.000 0.469 274 S N 0.886 116.608 115.700 0.036 0.000 2.499 274 S HA 0.346 4.787 4.470 -0.048 0.000 0.275 274 S C 0.681 175.326 174.600 0.075 0.000 1.257 274 S CA -0.480 57.712 58.200 -0.014 0.000 1.050 274 S CB 0.944 64.151 63.200 0.012 0.000 0.937 274 S HN 0.626 nan 8.310 nan 0.000 0.490 275 V N 7.822 127.714 119.914 -0.036 0.000 2.295 275 V HA -0.049 4.042 4.120 -0.048 0.000 0.246 275 V C -0.804 175.318 176.094 0.047 0.000 1.049 275 V CA 1.587 63.901 62.300 0.023 0.000 1.024 275 V CB -1.493 30.305 31.823 -0.041 0.000 0.648 275 V HN 0.685 nan 8.190 nan 0.000 0.447 276 P HA -0.152 nan 4.420 nan 0.000 0.215 276 P C 1.918 179.241 177.300 0.040 0.000 1.153 276 P CA 1.167 64.282 63.100 0.026 0.000 0.853 276 P CB -0.066 31.640 31.700 0.011 0.000 0.788 277 L N -0.475 120.774 121.223 0.043 0.000 2.093 277 L HA -0.050 4.261 4.340 -0.048 0.000 0.208 277 L C 2.154 179.063 176.870 0.065 0.000 1.085 277 L CA 1.828 56.697 54.840 0.048 0.000 0.755 277 L CB -1.508 40.577 42.059 0.043 0.000 0.904 277 L HN -0.134 nan 8.230 nan 0.000 0.435 278 A N -0.313 122.543 122.820 0.059 0.000 1.902 278 A HA -0.211 4.080 4.320 -0.048 0.000 0.217 278 A C 2.396 180.091 177.584 0.184 0.000 1.181 278 A CA 1.751 53.809 52.037 0.036 0.000 0.623 278 A CB -0.501 18.404 19.000 -0.159 0.000 0.818 278 A HN 0.494 nan 8.150 nan 0.000 0.443 279 R N -0.335 120.233 120.500 0.113 0.000 2.148 279 R HA -0.063 4.248 4.340 -0.048 0.000 0.227 279 R C 1.922 178.265 176.300 0.072 0.000 1.103 279 R CA 1.302 57.462 56.100 0.099 0.000 0.983 279 R CB -0.219 30.122 30.300 0.068 0.000 0.874 279 R HN 0.652 nan 8.270 nan 0.000 0.451 280 E N -0.183 120.056 120.200 0.065 0.000 2.268 280 E HA -0.143 4.178 4.350 -0.048 0.000 0.195 280 E C 1.034 177.652 176.600 0.031 0.000 0.995 280 E CA 1.125 57.549 56.400 0.040 0.000 0.836 280 E CB 0.140 29.860 29.700 0.034 0.000 0.763 280 E HN 0.523 nan 8.360 nan 0.000 0.491 281 C N -2.193 117.142 119.300 0.059 0.000 2.760 281 C HA 0.706 5.137 4.460 -0.048 0.000 0.293 281 C C 1.391 176.307 174.990 -0.123 0.000 1.383 281 C CA -0.241 58.780 59.018 0.005 0.000 1.771 281 C CB -0.247 27.526 27.740 0.055 0.000 2.353 281 C HN 0.408 nan 8.230 nan 0.000 0.578 282 G N 0.300 109.035 108.800 -0.108 0.000 2.211 282 G HA2 -0.159 3.772 3.960 -0.048 0.000 0.201 282 G HA3 -0.159 3.772 3.960 -0.048 0.000 0.201 282 G C -0.334 174.411 174.900 -0.258 0.000 0.997 282 G CA -0.373 44.595 45.100 -0.220 0.000 0.652 282 G HN 0.439 nan 8.290 nan 0.000 0.500 283 F N 2.115 122.047 119.950 -0.031 0.000 2.471 283 F HA 0.450 4.944 4.527 -0.054 0.000 0.365 283 F C 0.795 176.616 175.800 0.035 0.000 1.095 283 F CA -0.554 57.438 58.000 -0.014 0.000 1.174 283 F CB 1.111 39.995 39.000 -0.193 0.000 1.105 283 F HN -0.021 nan 8.300 nan 0.000 0.535 284 D N 4.179 124.723 120.400 0.240 0.000 2.801 284 D HA 0.098 4.709 4.640 -0.048 0.000 0.232 284 D C -0.286 176.154 176.300 0.233 0.000 1.128 284 D CA -0.099 54.012 54.000 0.186 0.000 1.003 284 D CB -0.172 40.715 40.800 0.146 0.000 1.110 284 D HN 0.225 nan 8.370 nan 0.000 0.477 285 V N -0.075 119.973 119.914 0.222 0.000 2.775 285 V HA 0.455 4.546 4.120 -0.048 0.000 0.299 285 V C 0.455 176.645 176.094 0.161 0.000 1.062 285 V CA -0.615 61.821 62.300 0.227 0.000 1.063 285 V CB 1.489 33.407 31.823 0.157 0.000 0.994 285 V HN 0.322 nan 8.190 nan 0.000 0.483 286 S N 4.845 120.644 115.700 0.165 0.000 2.078 286 S HA 0.657 5.098 4.470 -0.048 0.000 0.168 286 S C -0.649 174.007 174.600 0.093 0.000 1.542 286 S CA -0.575 57.688 58.200 0.105 0.000 1.223 286 S CB -0.544 62.710 63.200 0.090 0.000 1.152 286 S HN 0.680 nan 8.310 nan 0.000 0.452 287 L N 1.553 122.824 121.223 0.079 0.000 2.356 287 L HA 0.555 4.866 4.340 -0.048 0.000 0.277 287 L C -0.563 176.315 176.870 0.014 0.000 0.996 287 L CA -0.727 54.141 54.840 0.047 0.000 0.822 287 L CB 1.730 43.818 42.059 0.048 0.000 1.256 287 L HN 0.286 nan 8.230 nan 0.000 0.413 288 D N 1.971 122.371 120.400 0.000 0.000 2.304 288 D HA 0.618 5.229 4.640 -0.048 0.000 0.250 288 D C 0.359 176.641 176.300 -0.030 0.000 1.107 288 D CA 1.078 55.072 54.000 -0.010 0.000 0.885 288 D CB 1.312 42.107 40.800 -0.009 0.000 1.192 288 D HN 0.779 nan 8.370 nan 0.000 0.436 289 G N 2.922 111.703 108.800 -0.031 0.000 2.525 289 G HA2 -0.149 3.782 3.960 -0.048 0.000 0.685 289 G HA3 -0.149 3.782 3.960 -0.048 0.000 0.685 289 G C 0.341 175.206 174.900 -0.059 0.000 1.290 289 G CA -0.418 44.653 45.100 -0.048 0.000 0.915 289 G HN 0.420 nan 8.290 nan 0.000 0.548 290 E N -0.615 119.543 120.200 -0.071 0.000 2.216 290 E HA 0.151 4.472 4.350 -0.048 0.000 0.192 290 E C 1.679 178.203 176.600 -0.126 0.000 0.973 290 E CA 1.681 58.036 56.400 -0.076 0.000 0.851 290 E CB 0.353 30.017 29.700 -0.059 0.000 0.804 290 E HN 1.060 nan 8.360 nan 0.000 0.477 291 T N -1.665 112.785 114.554 -0.173 0.000 2.916 291 T HA 0.823 5.144 4.350 -0.048 0.000 0.292 291 T C -0.488 173.981 174.700 -0.384 0.000 1.055 291 T CA -0.662 61.265 62.100 -0.288 0.000 1.009 291 T CB 2.585 71.313 68.868 -0.234 0.000 1.118 291 T HN 0.040 nan 8.240 nan 0.000 0.497 292 A N 1.271 123.677 122.820 -0.690 0.000 2.609 292 A HA 0.892 5.183 4.320 -0.048 0.000 0.291 292 A C 0.065 177.166 177.584 -0.805 0.000 1.096 292 A CA -0.642 50.994 52.037 -0.668 0.000 0.684 292 A CB 1.203 19.825 19.000 -0.629 0.000 1.282 292 A HN 1.468 nan 8.150 nan 0.000 0.412 293 T N -2.151 112.200 114.554 -0.338 0.000 2.948 293 T HA 0.519 4.840 4.350 -0.048 0.000 0.285 293 T C 0.800 175.665 174.700 0.274 0.000 1.019 293 T CA -0.088 61.964 62.100 -0.079 0.000 1.013 293 T CB 0.631 69.514 68.868 0.026 0.000 1.117 293 T HN 1.005 nan 8.240 nan 0.000 0.533 294 F N 0.726 120.876 119.950 0.332 0.000 2.161 294 F HA -0.075 4.425 4.527 -0.046 0.000 0.300 294 F C 2.711 178.676 175.800 0.275 0.000 1.089 294 F CA 1.961 60.253 58.000 0.486 0.000 1.282 294 F CB -0.387 38.893 39.000 0.467 0.000 1.010 294 F HN 0.807 nan 8.300 nan 0.000 0.485 295 Q N 0.003 119.889 119.800 0.143 0.000 2.084 295 Q HA -0.215 4.096 4.340 -0.048 0.000 0.202 295 Q C 1.779 177.743 176.000 -0.061 0.000 0.978 295 Q CA 1.965 57.737 55.803 -0.052 0.000 0.844 295 Q CB -0.235 28.509 28.738 0.011 0.000 0.898 295 Q HN 0.389 nan 8.270 nan 0.000 0.426 296 D N -0.534 119.880 120.400 0.025 0.000 2.144 296 D HA -0.164 4.446 4.640 -0.048 0.000 0.199 296 D C 1.338 177.696 176.300 0.096 0.000 0.984 296 D CA 0.916 54.935 54.000 0.030 0.000 0.834 296 D CB -0.350 40.458 40.800 0.013 0.000 0.955 296 D HN 0.436 nan 8.370 nan 0.000 0.465 297 W N 0.964 122.237 121.300 -0.045 0.000 2.444 297 W HA -0.004 4.639 4.660 -0.028 0.000 0.308 297 W C 1.950 178.376 176.519 -0.156 0.000 1.183 297 W CA 0.434 57.763 57.345 -0.027 0.000 1.340 297 W CB -0.541 28.987 29.460 0.114 0.000 1.138 297 W HN -0.189 nan 8.180 nan 0.000 0.510 298 I N 0.298 120.518 120.570 -0.583 0.000 2.852 298 I HA 0.251 4.392 4.170 -0.048 0.000 0.264 298 I C 1.436 177.249 176.117 -0.507 0.000 1.179 298 I CA 1.602 62.405 61.300 -0.829 0.000 1.480 298 I CB -0.539 36.727 38.000 -1.223 0.000 1.111 298 I HN 0.210 nan 8.210 nan 0.000 0.441 299 G N -0.774 107.806 108.800 -0.367 0.000 2.447 299 G HA2 -0.036 3.895 3.960 -0.048 0.000 0.220 299 G HA3 -0.036 3.895 3.960 -0.048 0.000 0.220 299 G C 0.577 175.336 174.900 -0.234 0.000 1.261 299 G CA -0.407 44.545 45.100 -0.247 0.000 1.000 299 G HN 0.322 nan 8.290 nan 0.000 0.515 300 G N -0.475 108.223 108.800 -0.170 0.000 3.042 300 G HA2 0.416 4.347 3.960 -0.048 0.000 0.212 300 G HA3 0.416 4.347 3.960 -0.048 0.000 0.212 300 G C 0.373 175.186 174.900 -0.144 0.000 1.166 300 G CA 0.980 45.996 45.100 -0.139 0.000 0.767 300 G HN 0.758 nan 8.290 nan 0.000 0.546 301 N N -0.999 117.596 118.700 -0.175 0.000 2.295 301 N HA 0.401 5.112 4.740 -0.048 0.000 0.293 301 N C -1.290 174.128 175.510 -0.154 0.000 1.040 301 N CA -0.714 52.262 53.050 -0.123 0.000 0.840 301 N CB 1.388 39.828 38.487 -0.079 0.000 1.468 301 N HN 0.003 nan 8.380 nan 0.000 0.478 302 Y N 1.260 121.543 120.300 -0.030 0.000 2.712 302 Y HA 0.103 4.622 4.550 -0.053 0.000 0.333 302 Y C 0.210 176.051 175.900 -0.097 0.000 1.225 302 Y CA 0.359 58.455 58.100 -0.007 0.000 1.499 302 Y CB 0.476 38.941 38.460 0.008 0.000 1.288 302 Y HN 0.145 nan 8.280 nan 0.000 0.575 303 V N 5.230 125.158 119.914 0.023 0.000 2.407 303 V HA 0.189 4.280 4.120 -0.048 0.000 0.291 303 V C 0.203 176.235 176.094 -0.104 0.000 1.018 303 V CA -0.980 61.258 62.300 -0.104 0.000 0.842 303 V CB 1.480 33.180 31.823 -0.205 0.000 0.996 303 V HN 0.819 nan 8.190 nan 0.000 0.426 304 N N 3.786 122.350 118.700 -0.227 0.000 2.368 304 N HA 0.160 4.870 4.740 -0.048 0.000 0.176 304 N C 0.390 175.685 175.510 -0.357 0.000 1.021 304 N CA 0.905 53.693 53.050 -0.438 0.000 0.888 304 N CB 0.723 38.715 38.487 -0.826 0.000 0.995 304 N HN 0.792 nan 8.380 nan 0.000 0.437 305 I N -2.954 117.434 120.570 -0.303 0.000 3.145 305 I HA 0.626 4.767 4.170 -0.048 0.000 0.313 305 I C -0.469 175.450 176.117 -0.331 0.000 1.122 305 I CA -1.068 60.058 61.300 -0.290 0.000 0.987 305 I CB 2.648 40.344 38.000 -0.506 0.000 1.236 305 I HN -0.249 nan 8.210 nan 0.000 0.453 306 R N 0.000 120.250 120.500 -0.417 0.000 2.786 306 R HA 0.000 4.311 4.340 -0.048 0.000 0.208 306 R CA 0.000 55.850 56.100 -0.416 0.000 0.921 306 R CB 0.000 29.959 30.300 -0.569 0.000 0.687 306 R HN 0.000 nan 8.270 nan 0.000 0.535