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 3m0f_1_B DATA FIRST_RESID 3 DATA SEQUENCE LKLIGMLDSP YVRRVAISLK SLGLPFEHHS LSVFSTFEQF KAINPVVKAP DATA SEQUENCE TLVCEGGEVL MDSSLIIDYL ETLAGPQRSL MPTALPQRLR ELRLVGLALA DATA SEQUENCE ACEKSVQIVY ERNLRPAEKQ HGPWLERVGG QLQAAYGELE QELQKQPLPR DATA SEQUENCE DGSLGQAGIS LAVAWSFSQM MVADQFNPGQ FPAVRGFAEY AEQLPVFLAT DATA SEQUENCE PA 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.974 176.870 0.173 0.000 1.165 3 L CA 0.000 54.925 54.840 0.142 0.000 0.813 3 L CB 0.000 42.165 42.059 0.177 0.000 0.961 4 K N 2.641 123.101 120.400 0.099 0.000 2.397 4 K HA 0.654 4.971 4.320 -0.004 0.000 0.253 4 K C -1.479 175.163 176.600 0.071 0.000 0.932 4 K CA -0.871 55.467 56.287 0.085 0.000 0.795 4 K CB 3.179 35.584 32.500 -0.158 0.000 1.159 4 K HN 0.269 nan 8.250 nan 0.000 0.424 5 L N 4.559 125.912 121.223 0.216 0.000 2.280 5 L HA 0.420 4.757 4.340 -0.004 0.000 0.287 5 L C -1.115 175.871 176.870 0.194 0.000 1.023 5 L CA -0.551 54.380 54.840 0.152 0.000 0.819 5 L CB 0.792 42.929 42.059 0.131 0.000 1.212 5 L HN 0.487 nan 8.230 nan 0.000 0.420 6 I N 5.345 125.941 120.570 0.044 0.000 2.339 6 I HA 0.841 5.009 4.170 -0.004 0.000 0.290 6 I C 0.661 176.869 176.117 0.152 0.000 0.994 6 I CA -0.353 60.921 61.300 -0.042 0.000 1.191 6 I CB 0.306 38.038 38.000 -0.446 0.000 1.343 6 I HN 0.761 nan 8.210 nan 0.000 0.458 7 G N 6.597 115.561 108.800 0.273 0.000 2.353 7 G HA2 0.195 4.152 3.960 -0.004 0.000 0.308 7 G HA3 0.195 4.152 3.960 -0.004 0.000 0.308 7 G C -1.268 173.862 174.900 0.384 0.000 1.418 7 G CA -1.010 44.330 45.100 0.400 0.000 0.966 7 G HN 0.216 nan 8.290 nan 0.000 0.638 8 M N 1.097 120.887 119.600 0.317 0.000 2.264 8 M HA 0.359 4.837 4.480 -0.004 0.000 0.352 8 M C 1.419 177.858 176.300 0.232 0.000 1.173 8 M CA -0.612 54.859 55.300 0.286 0.000 1.075 8 M CB 1.161 33.903 32.600 0.236 0.000 1.621 8 M HN 0.497 nan 8.290 nan 0.000 0.457 9 L N 1.646 122.999 121.223 0.217 0.000 2.549 9 L HA -0.187 4.150 4.340 -0.004 0.000 0.229 9 L C 1.780 178.718 176.870 0.114 0.000 1.158 9 L CA 0.574 55.482 54.840 0.114 0.000 0.842 9 L CB -0.619 41.488 42.059 0.081 0.000 0.952 9 L HN 0.714 nan 8.230 nan 0.000 0.452 10 D N -1.271 119.225 120.400 0.161 0.000 2.347 10 D HA -0.106 4.531 4.640 -0.004 0.000 0.215 10 D C 1.124 177.536 176.300 0.186 0.000 0.976 10 D CA 0.220 54.344 54.000 0.207 0.000 0.884 10 D CB 0.037 40.973 40.800 0.227 0.000 0.915 10 D HN 0.126 nan 8.370 nan 0.000 0.526 11 S N 1.628 117.375 115.700 0.080 0.000 2.489 11 S HA 0.214 4.682 4.470 -0.004 0.000 0.277 11 S C -1.416 173.036 174.600 -0.247 0.000 1.230 11 S CA -1.305 56.840 58.200 -0.093 0.000 1.053 11 S CB 1.605 64.847 63.200 0.070 0.000 0.955 11 S HN -0.107 nan 8.310 nan 0.000 0.488 12 P HA -0.089 nan 4.420 nan 0.000 0.223 12 P C 0.515 177.589 177.300 -0.378 0.000 1.151 12 P CA 1.034 63.825 63.100 -0.515 0.000 0.787 12 P CB -0.059 31.177 31.700 -0.775 0.000 0.788 13 Y N -0.084 120.114 120.300 -0.170 0.000 2.263 13 Y HA -0.095 4.452 4.550 -0.005 0.000 0.292 13 Y C 2.675 178.535 175.900 -0.067 0.000 1.130 13 Y CA 0.744 58.786 58.100 -0.097 0.000 1.179 13 Y CB -1.495 36.914 38.460 -0.085 0.000 0.998 13 Y HN -0.249 nan 8.280 nan 0.000 0.532 14 V N -0.032 119.936 119.914 0.089 0.000 2.379 14 V HA -0.232 3.885 4.120 -0.004 0.000 0.245 14 V C 2.452 178.529 176.094 -0.029 0.000 1.044 14 V CA 1.865 64.197 62.300 0.053 0.000 1.036 14 V CB -0.531 31.352 31.823 0.100 0.000 0.664 14 V HN 0.253 nan 8.190 nan 0.000 0.453 15 R N 0.644 121.113 120.500 -0.052 0.000 2.096 15 R HA -0.188 4.149 4.340 -0.004 0.000 0.235 15 R C 2.597 178.823 176.300 -0.123 0.000 1.127 15 R CA 1.744 57.787 56.100 -0.094 0.000 0.968 15 R CB -0.209 30.048 30.300 -0.073 0.000 0.861 15 R HN 0.662 nan 8.270 nan 0.000 0.440 16 R N -0.488 119.961 120.500 -0.085 0.000 2.120 16 R HA -0.052 4.285 4.340 -0.004 0.000 0.234 16 R C 1.827 178.079 176.300 -0.081 0.000 1.123 16 R CA 1.508 57.568 56.100 -0.067 0.000 0.975 16 R CB -0.565 29.725 30.300 -0.017 0.000 0.866 16 R HN 0.059 nan 8.270 nan 0.000 0.446 17 V N 1.716 121.580 119.914 -0.082 0.000 2.379 17 V HA -0.144 3.973 4.120 -0.004 0.000 0.245 17 V C 2.764 178.723 176.094 -0.226 0.000 1.044 17 V CA 1.788 64.015 62.300 -0.122 0.000 1.036 17 V CB -0.557 31.206 31.823 -0.101 0.000 0.664 17 V HN 0.558 nan 8.190 nan 0.000 0.453 18 A N 0.101 122.778 122.820 -0.239 0.000 1.883 18 A HA -0.198 4.119 4.320 -0.004 0.000 0.217 18 A C 2.160 179.632 177.584 -0.188 0.000 1.186 18 A CA 2.059 53.926 52.037 -0.283 0.000 0.624 18 A CB -0.562 18.331 19.000 -0.179 0.000 0.822 18 A HN 0.510 nan 8.150 nan 0.000 0.444 19 I N -0.441 120.014 120.570 -0.192 0.000 2.439 19 I HA -0.169 3.998 4.170 -0.004 0.000 0.251 19 I C 2.551 178.599 176.117 -0.114 0.000 1.139 19 I CA 1.135 62.317 61.300 -0.196 0.000 1.438 19 I CB -0.207 37.561 38.000 -0.387 0.000 1.085 19 I HN 0.219 nan 8.210 nan 0.000 0.427 20 S N 0.979 116.612 115.700 -0.111 0.000 2.368 20 S HA -0.100 4.367 4.470 -0.004 0.000 0.224 20 S C 2.010 176.562 174.600 -0.080 0.000 1.029 20 S CA 1.154 59.312 58.200 -0.071 0.000 0.988 20 S CB -0.287 62.874 63.200 -0.065 0.000 0.838 20 S HN 0.309 nan 8.310 nan 0.000 0.462 21 L N 1.277 122.407 121.223 -0.153 0.000 2.012 21 L HA -0.189 4.149 4.340 -0.004 0.000 0.210 21 L C 2.466 179.344 176.870 0.014 0.000 1.073 21 L CA 1.431 56.178 54.840 -0.155 0.000 0.748 21 L CB -0.425 41.315 42.059 -0.532 0.000 0.891 21 L HN 0.249 nan 8.230 nan 0.000 0.431 22 K N -0.730 119.710 120.400 0.067 0.000 2.057 22 K HA -0.108 4.209 4.320 -0.004 0.000 0.207 22 K C 2.211 178.842 176.600 0.052 0.000 1.049 22 K CA 1.567 57.919 56.287 0.108 0.000 0.931 22 K CB -0.177 32.382 32.500 0.098 0.000 0.714 22 K HN 0.169 nan 8.250 nan 0.000 0.440 23 S N 1.375 117.089 115.700 0.024 0.000 2.402 23 S HA -0.021 4.446 4.470 -0.004 0.000 0.229 23 S C 1.760 176.373 174.600 0.023 0.000 1.021 23 S CA 0.855 59.072 58.200 0.029 0.000 0.974 23 S CB -0.068 63.151 63.200 0.031 0.000 0.800 23 S HN 0.203 nan 8.310 nan 0.000 0.484 24 L N 0.549 121.778 121.223 0.010 0.000 2.554 24 L HA 0.167 4.504 4.340 -0.004 0.000 0.226 24 L C 1.651 178.527 176.870 0.011 0.000 1.137 24 L CA 0.421 55.262 54.840 0.001 0.000 0.863 24 L CB -0.466 41.580 42.059 -0.023 0.000 0.985 24 L HN 0.497 nan 8.230 nan 0.000 0.451 25 G N 0.715 109.533 108.800 0.030 0.000 2.147 25 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.244 25 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.244 25 G C 0.070 174.999 174.900 0.049 0.000 1.005 25 G CA -0.230 44.893 45.100 0.038 0.000 0.713 25 G HN 0.229 nan 8.290 nan 0.000 0.515 26 L N 2.197 123.459 121.223 0.065 0.000 2.257 26 L HA 0.408 4.746 4.340 -0.004 0.000 0.290 26 L C -1.302 175.684 176.870 0.193 0.000 1.044 26 L CA -2.074 52.816 54.840 0.084 0.000 0.810 26 L CB 1.212 43.294 42.059 0.038 0.000 1.193 26 L HN 0.007 nan 8.230 nan 0.000 0.425 27 P HA 0.293 nan 4.420 nan 0.000 0.274 27 P C -1.064 176.402 177.300 0.277 0.000 1.231 27 P CA -0.036 63.158 63.100 0.157 0.000 0.790 27 P CB 1.016 32.750 31.700 0.056 0.000 0.951 28 F N -2.342 117.626 119.950 0.031 0.000 2.741 28 F HA 0.546 5.070 4.527 -0.004 0.000 0.311 28 F C -1.260 174.585 175.800 0.076 0.000 1.149 28 F CA -1.280 56.750 58.000 0.050 0.000 0.930 28 F CB 1.035 40.064 39.000 0.048 0.000 1.312 28 F HN 0.170 nan 8.300 nan 0.000 0.450 29 E N 0.913 121.215 120.200 0.170 0.000 2.191 29 E HA 0.198 4.545 4.350 -0.004 0.000 0.278 29 E C -1.437 175.396 176.600 0.389 0.000 0.972 29 E CA -0.787 55.693 56.400 0.134 0.000 0.804 29 E CB 1.354 31.198 29.700 0.240 0.000 1.110 29 E HN 0.697 nan 8.360 nan 0.000 0.394 30 H N 3.045 122.199 119.070 0.140 0.000 2.504 30 H HA 0.225 4.778 4.556 -0.004 0.000 0.322 30 H C -1.027 174.422 175.328 0.202 0.000 1.055 30 H CA -0.923 55.286 56.048 0.269 0.000 1.231 30 H CB 0.596 30.471 29.762 0.188 0.000 1.417 30 H HN 0.525 nan 8.280 nan 0.000 0.472 31 H N 2.945 121.958 119.070 -0.094 0.000 2.673 31 H HA 0.092 4.645 4.556 -0.005 0.000 0.293 31 H C -0.240 174.890 175.328 -0.330 0.000 1.065 31 H CA -0.395 55.521 56.048 -0.220 0.000 1.236 31 H CB 1.306 30.996 29.762 -0.121 0.000 1.389 31 H HN 0.414 nan 8.280 nan 0.000 0.481 32 S N 4.423 119.877 115.700 -0.411 0.000 2.700 32 S HA 0.207 4.674 4.470 -0.004 0.000 0.321 32 S C -0.480 174.119 174.600 -0.001 0.000 1.161 32 S CA -0.468 57.599 58.200 -0.222 0.000 1.078 32 S CB -0.764 62.308 63.200 -0.213 0.000 1.302 32 S HN 0.303 nan 8.310 nan 0.000 0.540 33 L N 3.721 125.006 121.223 0.103 0.000 2.365 33 L HA 0.549 4.886 4.340 -0.004 0.000 0.273 33 L C 0.027 177.107 176.870 0.350 0.000 1.000 33 L CA -0.046 54.904 54.840 0.183 0.000 0.819 33 L CB 2.061 44.171 42.059 0.086 0.000 1.284 33 L HN 0.488 nan 8.230 nan 0.000 0.418 34 S N 1.454 117.334 115.700 0.299 0.000 2.508 34 S HA 0.373 4.841 4.470 -0.004 0.000 0.284 34 S C 1.051 175.748 174.600 0.162 0.000 1.192 34 S CA -0.428 57.925 58.200 0.255 0.000 1.070 34 S CB 1.186 64.528 63.200 0.236 0.000 1.004 34 S HN 0.532 nan 8.310 nan 0.000 0.493 35 V N 3.214 123.054 119.914 -0.124 0.000 3.380 35 V HA 0.200 4.317 4.120 -0.004 0.000 0.268 35 V C 0.933 176.810 176.094 -0.362 0.000 1.168 35 V CA 1.020 63.023 62.300 -0.493 0.000 1.156 35 V CB -1.338 30.007 31.823 -0.798 0.000 0.785 35 V HN 0.788 nan 8.190 nan 0.000 0.487 36 F N 1.455 121.462 119.950 0.094 0.000 2.536 36 F HA 0.187 4.711 4.527 -0.005 0.000 0.278 36 F C 2.686 178.548 175.800 0.104 0.000 0.945 36 F CA 1.054 59.106 58.000 0.087 0.000 1.244 36 F CB -0.706 38.306 39.000 0.019 0.000 1.118 36 F HN 0.142 nan 8.300 nan 0.000 0.725 37 S N -0.892 114.987 115.700 0.299 0.000 2.489 37 S HA -0.042 4.426 4.470 -0.004 0.000 0.228 37 S C 0.994 175.702 174.600 0.179 0.000 0.995 37 S CA 1.079 59.397 58.200 0.198 0.000 0.934 37 S CB -1.062 62.234 63.200 0.159 0.000 0.771 37 S HN 0.355 nan 8.310 nan 0.000 0.522 38 T N -2.090 112.587 114.554 0.205 0.000 3.741 38 T HA 0.395 4.743 4.350 -0.004 0.000 0.242 38 T C 0.270 175.103 174.700 0.222 0.000 1.042 38 T CA -0.685 61.528 62.100 0.189 0.000 1.278 38 T CB -0.729 68.236 68.868 0.161 0.000 0.994 38 T HN 0.125 nan 8.240 nan 0.000 0.594 39 F N 2.959 122.953 119.950 0.074 0.000 2.065 39 F HA -0.134 4.390 4.527 -0.005 0.000 0.298 39 F C 2.099 177.944 175.800 0.076 0.000 1.112 39 F CA 1.810 59.832 58.000 0.037 0.000 1.212 39 F CB 0.068 39.069 39.000 0.003 0.000 0.975 39 F HN 0.223 nan 8.300 nan 0.000 0.476 40 E N 0.273 120.592 120.200 0.198 0.000 2.085 40 E HA -0.252 4.096 4.350 -0.004 0.000 0.194 40 E C 2.218 178.821 176.600 0.005 0.000 0.994 40 E CA 1.564 58.009 56.400 0.076 0.000 0.801 40 E CB -0.685 29.095 29.700 0.133 0.000 0.743 40 E HN 0.642 nan 8.360 nan 0.000 0.453 41 Q N -0.709 119.119 119.800 0.047 0.000 2.124 41 Q HA -0.129 4.208 4.340 -0.004 0.000 0.202 41 Q C 2.033 178.030 176.000 -0.004 0.000 0.977 41 Q CA 0.988 56.804 55.803 0.022 0.000 0.850 41 Q CB -0.183 28.579 28.738 0.041 0.000 0.901 41 Q HN 0.178 nan 8.270 nan 0.000 0.429 42 F N 1.455 121.331 119.950 -0.124 0.000 2.163 42 F HA -0.100 4.424 4.527 -0.005 0.000 0.297 42 F C 2.268 177.929 175.800 -0.233 0.000 1.094 42 F CA 1.221 59.125 58.000 -0.160 0.000 1.290 42 F CB 0.019 38.915 39.000 -0.174 0.000 1.017 42 F HN -0.144 nan 8.300 nan 0.000 0.483 43 K N 0.151 120.494 120.400 -0.096 0.000 2.147 43 K HA -0.142 4.175 4.320 -0.004 0.000 0.205 43 K C 2.069 178.609 176.600 -0.100 0.000 1.049 43 K CA 1.127 57.287 56.287 -0.211 0.000 0.936 43 K CB -0.274 31.962 32.500 -0.440 0.000 0.722 43 K HN 0.264 nan 8.250 nan 0.000 0.446 44 A N 0.724 123.497 122.820 -0.078 0.000 2.067 44 A HA -0.045 4.272 4.320 -0.004 0.000 0.219 44 A C 1.882 179.419 177.584 -0.077 0.000 1.158 44 A CA 1.014 53.014 52.037 -0.062 0.000 0.661 44 A CB -0.260 18.712 19.000 -0.047 0.000 0.801 44 A HN 0.328 nan 8.150 nan 0.000 0.452 45 I N -1.444 119.061 120.570 -0.109 0.000 2.628 45 I HA 0.036 4.203 4.170 -0.004 0.000 0.255 45 I C 0.484 176.538 176.117 -0.104 0.000 1.119 45 I CA 0.435 61.647 61.300 -0.147 0.000 1.448 45 I CB 0.162 37.996 38.000 -0.277 0.000 1.133 45 I HN 0.303 nan 8.210 nan 0.000 0.438 46 N N 0.434 119.107 118.700 -0.044 0.000 2.581 46 N HA 0.225 4.962 4.740 -0.004 0.000 0.279 46 N C -2.288 173.226 175.510 0.005 0.000 1.124 46 N CA -1.961 51.094 53.050 0.009 0.000 0.833 46 N CB 1.677 40.219 38.487 0.091 0.000 1.338 46 N HN -0.263 nan 8.380 nan 0.000 0.533 47 P HA -0.137 nan 4.420 nan 0.000 0.220 47 P C 0.973 178.236 177.300 -0.061 0.000 1.144 47 P CA 0.838 63.906 63.100 -0.055 0.000 0.800 47 P CB 0.485 32.165 31.700 -0.034 0.000 0.772 48 V N -1.719 118.170 119.914 -0.042 0.000 3.129 48 V HA -0.074 4.044 4.120 -0.004 0.000 0.259 48 V C 0.981 177.019 176.094 -0.094 0.000 1.116 48 V CA 0.430 62.702 62.300 -0.046 0.000 1.127 48 V CB -0.958 30.845 31.823 -0.034 0.000 0.742 48 V HN -0.104 nan 8.190 nan 0.000 0.474 49 V N 0.766 120.602 119.914 -0.130 0.000 6.016 49 V HA -0.211 3.907 4.120 -0.004 0.000 0.265 49 V C 0.036 175.872 176.094 -0.430 0.000 0.621 49 V CA 0.931 63.028 62.300 -0.338 0.000 0.592 49 V CB -1.844 29.703 31.823 -0.460 0.000 0.298 49 V HN 0.542 nan 8.190 nan 0.000 0.615 50 K N 1.225 121.452 120.400 -0.289 0.000 2.397 50 K HA 0.874 5.191 4.320 -0.004 0.000 0.253 50 K C 0.001 176.523 176.600 -0.129 0.000 0.932 50 K CA 0.210 56.360 56.287 -0.229 0.000 0.795 50 K CB 2.462 34.898 32.500 -0.108 0.000 1.159 50 K HN 0.606 nan 8.250 nan 0.000 0.424 51 A N 4.208 126.945 122.820 -0.138 0.000 2.337 51 A HA 0.696 5.013 4.320 -0.004 0.000 0.329 51 A C -2.358 175.270 177.584 0.073 0.000 1.146 51 A CA -1.521 50.581 52.037 0.107 0.000 0.800 51 A CB 0.693 19.764 19.000 0.119 0.000 1.220 51 A HN 0.415 nan 8.150 nan 0.000 0.472 52 P HA 0.383 nan 4.420 nan 0.000 0.277 52 P C -0.567 176.811 177.300 0.130 0.000 1.240 52 P CA 0.038 63.227 63.100 0.149 0.000 0.798 52 P CB 1.284 33.037 31.700 0.088 0.000 0.979 53 T N 2.301 116.945 114.554 0.150 0.000 2.841 53 T HA 0.459 4.806 4.350 -0.004 0.000 0.283 53 T C -0.620 174.072 174.700 -0.013 0.000 1.000 53 T CA -0.339 61.802 62.100 0.067 0.000 0.977 53 T CB 0.836 69.749 68.868 0.076 0.000 0.979 53 T HN 0.255 nan 8.240 nan 0.000 0.446 54 L N 4.537 125.737 121.223 -0.040 0.000 2.333 54 L HA 0.714 5.051 4.340 -0.004 0.000 0.280 54 L C -1.051 175.768 176.870 -0.085 0.000 1.004 54 L CA -0.537 54.272 54.840 -0.051 0.000 0.820 54 L CB 1.470 43.511 42.059 -0.030 0.000 1.247 54 L HN 0.419 nan 8.230 nan 0.000 0.416 55 V N 4.802 124.665 119.914 -0.086 0.000 2.350 55 V HA 0.328 4.445 4.120 -0.004 0.000 0.276 55 V C 0.190 176.252 176.094 -0.053 0.000 1.028 55 V CA -0.629 61.612 62.300 -0.098 0.000 0.860 55 V CB 0.906 32.650 31.823 -0.132 0.000 0.990 55 V HN 0.913 nan 8.190 nan 0.000 0.453 56 C N 3.443 122.702 119.300 -0.068 0.000 2.553 56 C HA 0.185 4.642 4.460 -0.004 0.000 0.345 56 C C 2.196 177.195 174.990 0.015 0.000 1.369 56 C CA -0.621 58.392 59.018 -0.009 0.000 2.447 56 C CB 0.356 28.042 27.740 -0.090 0.000 2.358 56 C HN 0.901 nan 8.230 nan 0.000 0.676 57 E N 0.949 121.185 120.200 0.059 0.000 2.097 57 E HA -0.155 4.192 4.350 -0.004 0.000 0.196 57 E C 2.138 178.749 176.600 0.019 0.000 1.000 57 E CA 1.955 58.382 56.400 0.045 0.000 0.804 57 E CB -0.676 29.060 29.700 0.060 0.000 0.740 57 E HN 0.974 nan 8.360 nan 0.000 0.454 58 G N -0.745 108.063 108.800 0.013 0.000 2.744 58 G HA2 0.087 4.044 3.960 -0.004 0.000 0.211 58 G HA3 0.087 4.044 3.960 -0.004 0.000 0.211 58 G C 1.110 175.997 174.900 -0.021 0.000 1.143 58 G CA 0.764 45.863 45.100 -0.002 0.000 0.788 58 G HN 0.463 nan 8.290 nan 0.000 0.534 59 G N -0.514 108.266 108.800 -0.032 0.000 2.201 59 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.212 59 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.212 59 G C 0.119 174.979 174.900 -0.067 0.000 0.994 59 G CA 0.048 45.119 45.100 -0.048 0.000 0.644 59 G HN 0.504 nan 8.290 nan 0.000 0.508 60 E N 0.159 120.311 120.200 -0.079 0.000 2.413 60 E HA 0.447 4.794 4.350 -0.004 0.000 0.263 60 E C 0.325 176.849 176.600 -0.126 0.000 1.015 60 E CA 0.085 56.421 56.400 -0.106 0.000 0.916 60 E CB 1.419 31.036 29.700 -0.139 0.000 0.947 60 E HN 0.257 nan 8.360 nan 0.000 0.440 61 V N 4.703 124.549 119.914 -0.114 0.000 2.370 61 V HA 0.334 4.451 4.120 -0.004 0.000 0.283 61 V C -0.198 175.828 176.094 -0.114 0.000 1.023 61 V CA -0.583 61.652 62.300 -0.109 0.000 0.857 61 V CB 0.563 32.336 31.823 -0.084 0.000 0.985 61 V HN 0.466 nan 8.190 nan 0.000 0.443 62 L N 6.265 127.414 121.223 -0.122 0.000 2.342 62 L HA 0.743 5.081 4.340 -0.004 0.000 0.271 62 L C -0.100 176.733 176.870 -0.062 0.000 1.008 62 L CA -0.520 54.252 54.840 -0.113 0.000 0.818 62 L CB 1.986 43.943 42.059 -0.170 0.000 1.296 62 L HN 0.682 nan 8.230 nan 0.000 0.427 63 M N 0.315 119.886 119.600 -0.049 0.000 2.719 63 M HA 0.597 5.075 4.480 -0.004 0.000 0.291 63 M C -1.255 175.020 176.300 -0.042 0.000 1.264 63 M CA -0.641 54.640 55.300 -0.031 0.000 0.811 63 M CB 2.332 34.917 32.600 -0.025 0.000 1.756 63 M HN 0.647 nan 8.290 nan 0.000 0.464 64 D N 1.467 121.834 120.400 -0.055 0.000 5.896 64 D HA -0.134 4.504 4.640 -0.004 0.000 0.234 64 D C 0.528 176.804 176.300 -0.040 0.000 1.700 64 D CA 0.856 54.810 54.000 -0.077 0.000 1.455 64 D CB 0.393 41.152 40.800 -0.069 0.000 0.624 64 D HN 1.003 nan 8.370 nan 0.000 0.340 65 S N 2.249 117.929 115.700 -0.032 0.000 2.380 65 S HA -0.230 4.237 4.470 -0.004 0.000 0.229 65 S C 1.917 176.531 174.600 0.023 0.000 1.043 65 S CA 1.909 60.123 58.200 0.023 0.000 1.038 65 S CB -0.154 63.108 63.200 0.105 0.000 0.872 65 S HN 0.435 nan 8.310 nan 0.000 0.456 66 S N 1.980 117.691 115.700 0.018 0.000 2.383 66 S HA 0.165 4.633 4.470 -0.004 0.000 0.227 66 S C 1.833 176.444 174.600 0.018 0.000 1.026 66 S CA 1.312 59.524 58.200 0.021 0.000 0.981 66 S CB -0.527 62.683 63.200 0.017 0.000 0.818 66 S HN 0.485 nan 8.310 nan 0.000 0.472 67 L N 0.798 122.027 121.223 0.009 0.000 2.109 67 L HA -0.024 4.314 4.340 -0.004 0.000 0.207 67 L C 2.165 179.063 176.870 0.046 0.000 1.086 67 L CA 0.972 55.823 54.840 0.018 0.000 0.760 67 L CB -0.579 41.478 42.059 -0.003 0.000 0.910 67 L HN 0.287 nan 8.230 nan 0.000 0.437 68 I N 0.144 120.735 120.570 0.035 0.000 2.179 68 I HA -0.322 3.845 4.170 -0.004 0.000 0.242 68 I C 2.428 178.599 176.117 0.091 0.000 1.088 68 I CA 1.605 62.945 61.300 0.067 0.000 1.357 68 I CB -0.185 37.831 38.000 0.025 0.000 1.051 68 I HN 0.174 nan 8.210 nan 0.000 0.409 69 I N 0.365 120.959 120.570 0.041 0.000 2.361 69 I HA -0.301 3.867 4.170 -0.004 0.000 0.251 69 I C 2.365 178.496 176.117 0.023 0.000 1.133 69 I CA 1.238 62.549 61.300 0.018 0.000 1.413 69 I CB -0.510 37.494 38.000 0.007 0.000 1.073 69 I HN 0.364 nan 8.210 nan 0.000 0.424 70 D N 0.673 121.099 120.400 0.044 0.000 2.097 70 D HA -0.283 4.354 4.640 -0.004 0.000 0.195 70 D C 2.147 178.483 176.300 0.060 0.000 0.989 70 D CA 1.526 55.552 54.000 0.042 0.000 0.827 70 D CB -0.097 40.731 40.800 0.048 0.000 0.966 70 D HN 0.379 nan 8.370 nan 0.000 0.456 71 Y N 1.487 121.775 120.300 -0.020 0.000 2.145 71 Y HA -0.137 4.411 4.550 -0.004 0.000 0.286 71 Y C 2.321 178.208 175.900 -0.021 0.000 1.145 71 Y CA 1.403 59.491 58.100 -0.020 0.000 1.148 71 Y CB -0.592 37.853 38.460 -0.024 0.000 0.981 71 Y HN -0.043 nan 8.280 nan 0.000 0.507 72 L N -0.055 121.074 121.223 -0.156 0.000 2.083 72 L HA -0.181 4.156 4.340 -0.004 0.000 0.209 72 L C 2.520 179.278 176.870 -0.187 0.000 1.083 72 L CA 1.431 56.128 54.840 -0.238 0.000 0.752 72 L CB -0.600 41.400 42.059 -0.099 0.000 0.899 72 L HN 0.214 nan 8.230 nan 0.000 0.433 73 E N -0.128 120.008 120.200 -0.107 0.000 2.110 73 E HA -0.175 4.172 4.350 -0.004 0.000 0.193 73 E C 2.165 178.709 176.600 -0.095 0.000 0.988 73 E CA 1.820 58.175 56.400 -0.074 0.000 0.804 73 E CB -0.229 29.449 29.700 -0.037 0.000 0.745 73 E HN 0.486 nan 8.360 nan 0.000 0.458 74 T N 1.863 116.343 114.554 -0.123 0.000 2.737 74 T HA -0.083 4.265 4.350 -0.004 0.000 0.265 74 T C 2.147 176.749 174.700 -0.163 0.000 1.038 74 T CA 0.694 62.723 62.100 -0.118 0.000 1.144 74 T CB -0.210 68.602 68.868 -0.093 0.000 0.866 74 T HN 0.085 nan 8.240 nan 0.000 0.434 75 L N 0.698 121.747 121.223 -0.290 0.000 2.017 75 L HA -0.100 4.238 4.340 -0.004 0.000 0.208 75 L C 3.034 179.819 176.870 -0.142 0.000 1.073 75 L CA 1.320 56.007 54.840 -0.255 0.000 0.745 75 L CB -0.635 41.198 42.059 -0.378 0.000 0.894 75 L HN 0.258 nan 8.230 nan 0.000 0.432 76 A N -0.518 122.225 122.820 -0.128 0.000 1.969 76 A HA 0.210 4.528 4.320 -0.004 0.000 0.218 76 A C 1.247 178.801 177.584 -0.051 0.000 1.169 76 A CA 1.121 53.114 52.037 -0.074 0.000 0.635 76 A CB -0.650 18.312 19.000 -0.062 0.000 0.810 76 A HN 0.536 nan 8.150 nan 0.000 0.445 77 G N -2.047 106.721 108.800 -0.053 0.000 2.663 77 G HA2 -0.049 3.909 3.960 -0.004 0.000 0.686 77 G HA3 -0.049 3.909 3.960 -0.004 0.000 0.686 77 G C -1.230 173.655 174.900 -0.024 0.000 1.246 77 G CA -0.242 44.838 45.100 -0.034 0.000 0.795 77 G HN 0.171 nan 8.290 nan 0.000 0.627 78 P HA -0.185 nan 4.420 nan 0.000 0.217 78 P C 1.490 178.786 177.300 -0.006 0.000 1.148 78 P CA 1.793 64.886 63.100 -0.011 0.000 0.828 78 P CB 0.193 31.888 31.700 -0.008 0.000 0.783 79 Q N -0.048 119.748 119.800 -0.006 0.000 2.226 79 Q HA -0.099 4.239 4.340 -0.004 0.000 0.204 79 Q C 2.128 178.128 176.000 0.001 0.000 0.975 79 Q CA 1.392 57.194 55.803 -0.001 0.000 0.866 79 Q CB -0.355 28.383 28.738 -0.001 0.000 0.915 79 Q HN 0.097 nan 8.270 nan 0.000 0.440 80 R N -0.353 120.145 120.500 -0.004 0.000 2.300 80 R HA 0.198 4.536 4.340 -0.004 0.000 0.199 80 R C 0.439 176.739 176.300 -0.001 0.000 0.920 80 R CA 0.164 56.263 56.100 -0.002 0.000 1.046 80 R CB -0.213 30.082 30.300 -0.009 0.000 0.984 80 R HN 0.081 nan 8.270 nan 0.000 0.493 81 S N 0.994 116.692 115.700 -0.003 0.000 2.573 81 S HA -0.023 4.444 4.470 -0.004 0.000 0.297 81 S C 1.235 175.840 174.600 0.008 0.000 1.280 81 S CA -0.033 58.166 58.200 -0.002 0.000 1.061 81 S CB 0.374 63.572 63.200 -0.002 0.000 0.812 81 S HN 0.234 nan 8.310 nan 0.000 0.500 82 L N 4.072 125.301 121.223 0.010 0.000 2.628 82 L HA 0.265 4.602 4.340 -0.004 0.000 0.229 82 L C 0.208 177.090 176.870 0.021 0.000 1.137 82 L CA -0.071 54.782 54.840 0.022 0.000 0.909 82 L CB -0.132 41.943 42.059 0.026 0.000 1.137 82 L HN 0.472 nan 8.230 nan 0.000 0.470 83 M N 0.119 119.726 119.600 0.012 0.000 2.465 83 M HA 0.489 4.967 4.480 -0.004 0.000 0.316 83 M C -2.505 173.798 176.300 0.006 0.000 1.121 83 M CA -1.910 53.395 55.300 0.009 0.000 0.934 83 M CB 1.561 34.165 32.600 0.006 0.000 1.692 83 M HN -0.312 nan 8.290 nan 0.000 0.444 84 P HA 0.293 nan 4.420 nan 0.000 0.274 84 P C 0.557 177.858 177.300 0.001 0.000 1.237 84 P CA -0.038 63.064 63.100 0.002 0.000 0.793 84 P CB 0.626 32.325 31.700 -0.001 0.000 0.977 85 T N -2.712 111.843 114.554 0.001 0.000 3.018 85 T HA 0.299 4.647 4.350 -0.004 0.000 0.246 85 T C 0.881 175.581 174.700 -0.001 0.000 1.026 85 T CA -0.016 62.084 62.100 0.000 0.000 1.081 85 T CB -0.422 68.446 68.868 0.000 0.000 0.970 85 T HN 0.422 nan 8.240 nan 0.000 0.475 86 A N 2.065 124.884 122.820 -0.001 0.000 2.520 86 A HA 0.510 4.827 4.320 -0.004 0.000 0.245 86 A C 1.503 179.085 177.584 -0.002 0.000 1.072 86 A CA -0.352 51.684 52.037 -0.002 0.000 0.761 86 A CB -0.354 18.645 19.000 -0.002 0.000 1.004 86 A HN 0.509 nan 8.150 nan 0.000 0.499 87 L N 2.799 124.021 121.223 -0.002 0.000 2.010 87 L HA -0.212 4.125 4.340 -0.004 0.000 0.219 87 L C -0.387 176.481 176.870 -0.004 0.000 1.077 87 L CA 2.229 57.068 54.840 -0.002 0.000 0.773 87 L CB -1.371 40.687 42.059 -0.002 0.000 0.892 87 L HN 0.546 nan 8.230 nan 0.000 0.436 88 P HA -0.176 nan 4.420 nan 0.000 0.215 88 P C 1.343 178.639 177.300 -0.008 0.000 1.157 88 P CA 1.186 64.283 63.100 -0.006 0.000 0.868 88 P CB 0.051 31.748 31.700 -0.006 0.000 0.788 89 Q N -1.001 118.794 119.800 -0.007 0.000 2.123 89 Q HA -0.067 4.270 4.340 -0.004 0.000 0.199 89 Q C 2.288 178.283 176.000 -0.008 0.000 0.966 89 Q CA 1.274 57.071 55.803 -0.009 0.000 0.845 89 Q CB -0.745 27.989 28.738 -0.008 0.000 0.907 89 Q HN 0.167 nan 8.270 nan 0.000 0.439 90 R N -0.045 120.451 120.500 -0.005 0.000 2.115 90 R HA -0.087 4.250 4.340 -0.004 0.000 0.230 90 R C 1.878 178.175 176.300 -0.005 0.000 1.111 90 R CA 0.637 56.734 56.100 -0.004 0.000 0.976 90 R CB -0.197 30.102 30.300 -0.002 0.000 0.870 90 R HN 0.266 nan 8.270 nan 0.000 0.445 91 L N 1.376 122.596 121.223 -0.005 0.000 2.017 91 L HA -0.161 4.176 4.340 -0.004 0.000 0.208 91 L C 2.446 179.311 176.870 -0.008 0.000 1.073 91 L CA 1.898 56.734 54.840 -0.006 0.000 0.745 91 L CB -0.664 41.392 42.059 -0.005 0.000 0.894 91 L HN 0.119 nan 8.230 nan 0.000 0.432 92 R N -0.699 119.794 120.500 -0.012 0.000 2.081 92 R HA -0.242 4.095 4.340 -0.004 0.000 0.235 92 R C 2.263 178.552 176.300 -0.019 0.000 1.131 92 R CA 1.783 57.873 56.100 -0.017 0.000 0.960 92 R CB -0.273 30.014 30.300 -0.022 0.000 0.856 92 R HN 0.472 nan 8.270 nan 0.000 0.436 93 E N 0.617 120.807 120.200 -0.016 0.000 2.058 93 E HA -0.169 4.178 4.350 -0.004 0.000 0.194 93 E C 2.016 178.611 176.600 -0.008 0.000 0.997 93 E CA 1.521 57.913 56.400 -0.015 0.000 0.801 93 E CB -0.235 29.460 29.700 -0.008 0.000 0.746 93 E HN 0.405 nan 8.360 nan 0.000 0.450 94 L N 0.028 121.249 121.223 -0.005 0.000 2.083 94 L HA -0.144 4.194 4.340 -0.004 0.000 0.209 94 L C 2.773 179.641 176.870 -0.003 0.000 1.083 94 L CA 1.457 56.296 54.840 -0.001 0.000 0.752 94 L CB -0.382 41.677 42.059 0.000 0.000 0.899 94 L HN 0.143 nan 8.230 nan 0.000 0.433 95 R N 0.576 121.071 120.500 -0.008 0.000 2.075 95 R HA -0.141 4.197 4.340 -0.004 0.000 0.232 95 R C 2.306 178.598 176.300 -0.014 0.000 1.126 95 R CA 1.240 57.334 56.100 -0.010 0.000 0.963 95 R CB -0.166 30.127 30.300 -0.012 0.000 0.858 95 R HN 0.291 nan 8.270 nan 0.000 0.435 96 L N 0.253 121.466 121.223 -0.017 0.000 2.046 96 L HA -0.147 4.191 4.340 -0.004 0.000 0.208 96 L C 2.429 179.294 176.870 -0.008 0.000 1.077 96 L CA 0.925 55.753 54.840 -0.020 0.000 0.747 96 L CB -0.340 41.698 42.059 -0.035 0.000 0.896 96 L HN 0.089 nan 8.230 nan 0.000 0.432 97 V N 0.169 120.083 119.914 0.001 0.000 2.427 97 V HA -0.184 3.934 4.120 -0.004 0.000 0.248 97 V C 2.615 178.715 176.094 0.010 0.000 1.051 97 V CA 1.928 64.237 62.300 0.014 0.000 1.048 97 V CB -1.177 30.658 31.823 0.020 0.000 0.666 97 V HN 0.568 nan 8.190 nan 0.000 0.456 98 G N -0.342 108.459 108.800 0.002 0.000 2.422 98 G HA2 -0.188 3.769 3.960 -0.004 0.000 0.218 98 G HA3 -0.188 3.769 3.960 -0.004 0.000 0.218 98 G C 1.586 176.475 174.900 -0.018 0.000 1.146 98 G CA 0.797 45.896 45.100 -0.001 0.000 0.769 98 G HN 0.469 nan 8.290 nan 0.000 0.547 99 L N 0.449 121.653 121.223 -0.032 0.000 2.109 99 L HA 0.054 4.392 4.340 -0.004 0.000 0.207 99 L C 3.373 180.181 176.870 -0.103 0.000 1.086 99 L CA 0.842 55.641 54.840 -0.068 0.000 0.760 99 L CB -0.325 41.696 42.059 -0.063 0.000 0.910 99 L HN 0.288 nan 8.230 nan 0.000 0.437 100 A N 0.206 122.994 122.820 -0.054 0.000 1.902 100 A HA -0.155 4.162 4.320 -0.004 0.000 0.217 100 A C 2.224 179.780 177.584 -0.047 0.000 1.181 100 A CA 1.383 53.398 52.037 -0.036 0.000 0.623 100 A CB -0.689 18.334 19.000 0.038 0.000 0.818 100 A HN 0.352 nan 8.150 nan 0.000 0.443 101 L N -0.898 120.319 121.223 -0.011 0.000 2.141 101 L HA -0.150 4.187 4.340 -0.004 0.000 0.209 101 L C 3.027 179.910 176.870 0.022 0.000 1.094 101 L CA 0.827 55.686 54.840 0.031 0.000 0.763 101 L CB -0.495 41.619 42.059 0.092 0.000 0.908 101 L HN 0.453 nan 8.230 nan 0.000 0.437 102 A N 0.143 122.947 122.820 -0.026 0.000 1.930 102 A HA -0.117 4.200 4.320 -0.004 0.000 0.217 102 A C 2.553 180.087 177.584 -0.083 0.000 1.175 102 A CA 1.542 53.555 52.037 -0.041 0.000 0.627 102 A CB -0.559 18.402 19.000 -0.065 0.000 0.815 102 A HN 0.374 nan 8.150 nan 0.000 0.443 103 A N -0.859 121.856 122.820 -0.174 0.000 1.902 103 A HA -0.170 4.147 4.320 -0.004 0.000 0.217 103 A C 2.307 179.860 177.584 -0.052 0.000 1.181 103 A CA 1.679 53.565 52.037 -0.252 0.000 0.623 103 A CB -1.288 17.334 19.000 -0.630 0.000 0.818 103 A HN 0.592 nan 8.150 nan 0.000 0.443 104 C N -0.887 118.381 119.300 -0.053 0.000 2.432 104 C HA -0.105 4.353 4.460 -0.004 0.000 0.277 104 C C 2.681 177.672 174.990 0.002 0.000 1.249 104 C CA 1.232 60.190 59.018 -0.100 0.000 1.725 104 C CB -1.171 26.310 27.740 -0.432 0.000 2.028 104 C HN 0.785 nan 8.230 nan 0.000 0.477 105 E N 0.842 121.091 120.200 0.081 0.000 2.058 105 E HA -0.238 4.109 4.350 -0.004 0.000 0.194 105 E C 1.985 178.625 176.600 0.066 0.000 0.997 105 E CA 1.223 57.701 56.400 0.129 0.000 0.801 105 E CB -0.017 29.747 29.700 0.106 0.000 0.746 105 E HN 0.455 nan 8.360 nan 0.000 0.450 106 K N 0.306 120.721 120.400 0.025 0.000 2.148 106 K HA -0.024 4.293 4.320 -0.004 0.000 0.204 106 K C 2.305 178.927 176.600 0.037 0.000 1.050 106 K CA 0.901 57.180 56.287 -0.013 0.000 0.942 106 K CB -0.242 32.219 32.500 -0.064 0.000 0.724 106 K HN 0.049 nan 8.250 nan 0.000 0.446 107 S N 1.002 116.772 115.700 0.118 0.000 2.355 107 S HA -0.079 4.388 4.470 -0.004 0.000 0.222 107 S C 2.199 176.943 174.600 0.240 0.000 1.031 107 S CA 1.032 59.349 58.200 0.194 0.000 0.993 107 S CB -0.222 63.181 63.200 0.338 0.000 0.859 107 S HN -0.005 nan 8.310 nan 0.000 0.453 108 V N 2.080 122.156 119.914 0.270 0.000 2.407 108 V HA -0.208 3.909 4.120 -0.004 0.000 0.248 108 V C 2.432 178.543 176.094 0.029 0.000 1.055 108 V CA 1.594 64.004 62.300 0.184 0.000 1.049 108 V CB -0.738 31.106 31.823 0.035 0.000 0.662 108 V HN 0.496 nan 8.190 nan 0.000 0.455 109 Q N -0.628 119.194 119.800 0.037 0.000 2.167 109 Q HA -0.129 4.209 4.340 -0.004 0.000 0.202 109 Q C 2.252 178.366 176.000 0.191 0.000 0.970 109 Q CA 1.559 57.434 55.803 0.120 0.000 0.855 109 Q CB -0.174 28.652 28.738 0.147 0.000 0.911 109 Q HN 0.590 nan 8.270 nan 0.000 0.438 110 I N -0.227 120.408 120.570 0.108 0.000 2.252 110 I HA -0.237 3.930 4.170 -0.004 0.000 0.245 110 I C 2.169 178.373 176.117 0.145 0.000 1.102 110 I CA 0.719 62.073 61.300 0.089 0.000 1.385 110 I CB -0.190 37.825 38.000 0.026 0.000 1.064 110 I HN 0.023 nan 8.210 nan 0.000 0.414 111 V N 0.223 120.242 119.914 0.175 0.000 2.287 111 V HA -0.317 3.801 4.120 -0.004 0.000 0.248 111 V C 2.337 178.603 176.094 0.286 0.000 1.053 111 V CA 1.941 64.364 62.300 0.204 0.000 1.027 111 V CB -0.798 31.183 31.823 0.263 0.000 0.646 111 V HN 0.290 nan 8.190 nan 0.000 0.447 112 Y N 0.632 121.003 120.300 0.118 0.000 2.128 112 Y HA -0.221 4.326 4.550 -0.004 0.000 0.284 112 Y C 2.609 178.566 175.900 0.094 0.000 1.154 112 Y CA 1.753 59.914 58.100 0.101 0.000 1.149 112 Y CB -0.752 37.810 38.460 0.169 0.000 0.976 112 Y HN 0.335 nan 8.280 nan 0.000 0.505 113 E N 0.438 120.828 120.200 0.317 0.000 2.077 113 E HA -0.181 4.167 4.350 -0.004 0.000 0.193 113 E C 1.970 178.657 176.600 0.145 0.000 0.989 113 E CA 1.482 58.030 56.400 0.247 0.000 0.800 113 E CB -0.108 29.783 29.700 0.318 0.000 0.746 113 E HN 0.343 nan 8.360 nan 0.000 0.452 114 R N -0.665 119.906 120.500 0.118 0.000 2.275 114 R HA 0.138 4.475 4.340 -0.004 0.000 0.199 114 R C 0.837 177.151 176.300 0.023 0.000 0.989 114 R CA 1.059 57.197 56.100 0.064 0.000 1.016 114 R CB 0.094 30.425 30.300 0.052 0.000 0.918 114 R HN 0.171 nan 8.270 nan 0.000 0.473 115 N N -1.092 117.608 118.700 0.001 0.000 2.211 115 N HA 0.120 4.857 4.740 -0.004 0.000 0.216 115 N C 0.723 176.151 175.510 -0.137 0.000 1.240 115 N CA 0.007 53.016 53.050 -0.070 0.000 0.895 115 N CB 0.713 39.143 38.487 -0.096 0.000 1.102 115 N HN -0.023 nan 8.380 nan 0.000 0.498 116 L N 0.814 121.951 121.223 -0.143 0.000 2.592 116 L HA 0.315 4.652 4.340 -0.004 0.000 0.227 116 L C 0.202 177.020 176.870 -0.087 0.000 1.127 116 L CA 0.208 54.938 54.840 -0.184 0.000 0.884 116 L CB -0.256 41.654 42.059 -0.248 0.000 1.065 116 L HN 0.175 nan 8.230 nan 0.000 0.457 117 R N -0.009 120.465 120.500 -0.042 0.000 2.698 117 R HA 0.559 4.897 4.340 -0.004 0.000 0.275 117 R C -3.015 173.279 176.300 -0.011 0.000 1.001 117 R CA -1.701 54.387 56.100 -0.020 0.000 0.896 117 R CB 1.163 31.464 30.300 0.002 0.000 1.218 117 R HN -0.302 nan 8.270 nan 0.000 0.462 118 P HA -0.007 nan 4.420 nan 0.000 0.274 118 P C 0.424 177.729 177.300 0.009 0.000 1.260 118 P CA 0.030 63.127 63.100 -0.005 0.000 0.793 118 P CB 0.637 32.332 31.700 -0.008 0.000 1.048 119 A N 1.429 124.255 122.820 0.010 0.000 1.873 119 A HA -0.248 4.069 4.320 -0.004 0.000 0.218 119 A C 1.912 179.513 177.584 0.027 0.000 1.193 119 A CA 2.347 54.395 52.037 0.020 0.000 0.629 119 A CB -1.661 17.347 19.000 0.014 0.000 0.826 119 A HN 0.747 nan 8.150 nan 0.000 0.447 120 E N -1.032 119.180 120.200 0.020 0.000 2.472 120 E HA -0.116 4.232 4.350 -0.004 0.000 0.200 120 E C 1.130 177.745 176.600 0.025 0.000 1.046 120 E CA 0.904 57.317 56.400 0.022 0.000 0.871 120 E CB -0.014 29.694 29.700 0.012 0.000 0.806 120 E HN 0.355 nan 8.360 nan 0.000 0.533 121 K N 0.656 121.071 120.400 0.025 0.000 2.354 121 K HA 0.129 4.447 4.320 -0.004 0.000 0.194 121 K C 0.286 176.920 176.600 0.055 0.000 1.038 121 K CA 0.187 56.487 56.287 0.022 0.000 1.052 121 K CB 0.491 32.995 32.500 0.006 0.000 0.861 121 K HN 0.244 nan 8.250 nan 0.000 0.535 122 Q N 0.845 120.691 119.800 0.077 0.000 2.313 122 Q HA 0.010 4.347 4.340 -0.004 0.000 0.266 122 Q C -0.624 175.489 176.000 0.188 0.000 0.989 122 Q CA 0.192 56.070 55.803 0.125 0.000 0.890 122 Q CB 0.506 29.303 28.738 0.098 0.000 1.200 122 Q HN 0.039 nan 8.270 nan 0.000 0.396 123 H N 1.267 120.399 119.070 0.104 0.000 2.623 123 H HA 0.268 4.822 4.556 -0.004 0.000 0.299 123 H C 0.971 176.389 175.328 0.151 0.000 1.052 123 H CA -0.203 55.914 56.048 0.114 0.000 1.231 123 H CB 0.917 30.744 29.762 0.109 0.000 1.389 123 H HN 0.784 nan 8.280 nan 0.000 0.469 124 G N 4.982 113.731 108.800 -0.086 0.000 2.469 124 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.219 124 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.219 124 G C -0.779 174.004 174.900 -0.195 0.000 1.150 124 G CA 0.437 45.469 45.100 -0.113 0.000 0.763 124 G HN 0.500 nan 8.290 nan 0.000 0.561 125 P HA -0.127 nan 4.420 nan 0.000 0.216 125 P C 1.556 178.825 177.300 -0.052 0.000 1.150 125 P CA 0.944 63.901 63.100 -0.239 0.000 0.837 125 P CB -0.146 31.378 31.700 -0.294 0.000 0.786 126 W N 0.255 121.436 121.300 -0.199 0.000 2.379 126 W HA -0.125 4.532 4.660 -0.004 0.000 0.307 126 W C 1.573 178.084 176.519 -0.014 0.000 1.200 126 W CA 0.933 58.273 57.345 -0.009 0.000 1.297 126 W CB -0.734 28.797 29.460 0.119 0.000 1.140 126 W HN -0.151 nan 8.180 nan 0.000 0.507 127 L N 0.850 122.042 121.223 -0.051 0.000 2.083 127 L HA -0.236 4.101 4.340 -0.004 0.000 0.209 127 L C 2.563 179.321 176.870 -0.186 0.000 1.083 127 L CA 1.648 56.398 54.840 -0.150 0.000 0.752 127 L CB -0.805 41.240 42.059 -0.025 0.000 0.899 127 L HN -0.023 nan 8.230 nan 0.000 0.433 128 E N -0.446 119.672 120.200 -0.136 0.000 2.106 128 E HA -0.237 4.110 4.350 -0.004 0.000 0.192 128 E C 2.237 178.746 176.600 -0.152 0.000 0.984 128 E CA 0.748 57.075 56.400 -0.121 0.000 0.806 128 E CB -0.091 29.558 29.700 -0.085 0.000 0.750 128 E HN 0.367 nan 8.360 nan 0.000 0.458 129 R N 1.094 121.483 120.500 -0.186 0.000 2.070 129 R HA -0.128 4.209 4.340 -0.004 0.000 0.233 129 R C 2.321 178.442 176.300 -0.297 0.000 1.137 129 R CA 1.345 57.323 56.100 -0.203 0.000 0.945 129 R CB -0.296 29.896 30.300 -0.180 0.000 0.845 129 R HN 0.012 nan 8.270 nan 0.000 0.430 130 V N 0.710 120.321 119.914 -0.505 0.000 2.407 130 V HA -0.176 3.942 4.120 -0.004 0.000 0.248 130 V C 2.445 178.378 176.094 -0.268 0.000 1.055 130 V CA 2.057 64.068 62.300 -0.480 0.000 1.049 130 V CB -0.931 30.474 31.823 -0.698 0.000 0.662 130 V HN 0.699 nan 8.190 nan 0.000 0.455 131 G N -0.050 108.613 108.800 -0.228 0.000 2.422 131 G HA2 -0.153 3.805 3.960 -0.004 0.000 0.218 131 G HA3 -0.153 3.805 3.960 -0.004 0.000 0.218 131 G C 1.609 176.429 174.900 -0.134 0.000 1.146 131 G CA 0.914 45.915 45.100 -0.164 0.000 0.769 131 G HN 0.587 nan 8.290 nan 0.000 0.547 132 G N 0.130 108.855 108.800 -0.124 0.000 2.408 132 G HA2 -0.142 3.815 3.960 -0.004 0.000 0.217 132 G HA3 -0.142 3.815 3.960 -0.004 0.000 0.217 132 G C 1.789 176.648 174.900 -0.068 0.000 1.150 132 G CA 0.960 46.011 45.100 -0.081 0.000 0.776 132 G HN 0.514 nan 8.290 nan 0.000 0.542 133 Q N -0.709 119.032 119.800 -0.099 0.000 2.167 133 Q HA 0.031 4.368 4.340 -0.004 0.000 0.202 133 Q C 2.432 178.381 176.000 -0.085 0.000 0.970 133 Q CA 0.735 56.486 55.803 -0.087 0.000 0.855 133 Q CB -0.196 28.476 28.738 -0.111 0.000 0.911 133 Q HN 0.417 nan 8.270 nan 0.000 0.438 134 L N 0.856 122.025 121.223 -0.089 0.000 2.017 134 L HA -0.214 4.124 4.340 -0.004 0.000 0.208 134 L C 2.141 179.004 176.870 -0.011 0.000 1.073 134 L CA 1.802 56.603 54.840 -0.065 0.000 0.745 134 L CB -0.406 41.635 42.059 -0.029 0.000 0.894 134 L HN 0.132 nan 8.230 nan 0.000 0.432 135 Q N -0.231 119.577 119.800 0.013 0.000 2.124 135 Q HA -0.137 4.200 4.340 -0.004 0.000 0.202 135 Q C 2.299 178.381 176.000 0.137 0.000 0.977 135 Q CA 1.716 57.604 55.803 0.142 0.000 0.850 135 Q CB -0.646 28.161 28.738 0.114 0.000 0.901 135 Q HN 0.684 nan 8.270 nan 0.000 0.429 136 A N 1.025 123.872 122.820 0.046 0.000 1.898 136 A HA -0.047 4.270 4.320 -0.004 0.000 0.216 136 A C 2.355 179.929 177.584 -0.017 0.000 1.181 136 A CA 1.771 53.828 52.037 0.033 0.000 0.620 136 A CB -0.654 18.348 19.000 0.003 0.000 0.819 136 A HN 0.358 nan 8.150 nan 0.000 0.442 137 A N -1.178 121.583 122.820 -0.099 0.000 1.883 137 A HA -0.128 4.190 4.320 -0.004 0.000 0.217 137 A C 2.078 179.526 177.584 -0.226 0.000 1.186 137 A CA 1.738 53.659 52.037 -0.192 0.000 0.624 137 A CB -0.856 17.956 19.000 -0.314 0.000 0.822 137 A HN 0.564 nan 8.150 nan 0.000 0.444 138 Y N 0.179 120.352 120.300 -0.212 0.000 2.373 138 Y HA 0.040 4.586 4.550 -0.006 0.000 0.293 138 Y C 2.694 178.335 175.900 -0.432 0.000 1.129 138 Y CA 0.333 58.141 58.100 -0.487 0.000 1.226 138 Y CB -0.936 36.916 38.460 -1.013 0.000 1.000 138 Y HN 0.316 nan 8.280 nan 0.000 0.549 139 G N -0.255 108.560 108.800 0.024 0.000 2.402 139 G HA2 -0.179 3.778 3.960 -0.004 0.000 0.216 139 G HA3 -0.179 3.778 3.960 -0.004 0.000 0.216 139 G C 1.621 176.617 174.900 0.160 0.000 1.162 139 G CA 0.744 46.032 45.100 0.313 0.000 0.777 139 G HN 0.232 nan 8.290 nan 0.000 0.539 140 E N 0.446 120.688 120.200 0.070 0.000 2.072 140 E HA -0.005 4.342 4.350 -0.004 0.000 0.191 140 E C 2.688 179.307 176.600 0.033 0.000 0.985 140 E CA 0.344 56.768 56.400 0.040 0.000 0.801 140 E CB -0.345 29.359 29.700 0.006 0.000 0.750 140 E HN 0.415 nan 8.360 nan 0.000 0.452 141 L N 0.814 122.051 121.223 0.024 0.000 2.046 141 L HA -0.211 4.126 4.340 -0.004 0.000 0.208 141 L C 2.600 179.496 176.870 0.044 0.000 1.077 141 L CA 1.258 56.114 54.840 0.027 0.000 0.747 141 L CB -0.276 41.817 42.059 0.056 0.000 0.896 141 L HN 0.084 nan 8.230 nan 0.000 0.432 142 E N 0.260 120.518 120.200 0.096 0.000 2.085 142 E HA -0.263 4.084 4.350 -0.004 0.000 0.194 142 E C 2.166 178.812 176.600 0.076 0.000 0.994 142 E CA 1.570 58.043 56.400 0.123 0.000 0.801 142 E CB -0.060 29.815 29.700 0.292 0.000 0.743 142 E HN 0.417 nan 8.360 nan 0.000 0.453 143 Q N -0.336 119.509 119.800 0.076 0.000 2.170 143 Q HA -0.143 4.194 4.340 -0.004 0.000 0.203 143 Q C 2.061 178.071 176.000 0.018 0.000 0.976 143 Q CA 1.285 57.115 55.803 0.046 0.000 0.858 143 Q CB -0.016 28.750 28.738 0.046 0.000 0.907 143 Q HN 0.275 nan 8.270 nan 0.000 0.433 144 E N 0.613 120.818 120.200 0.009 0.000 2.072 144 E HA -0.123 4.224 4.350 -0.004 0.000 0.191 144 E C 2.096 178.678 176.600 -0.030 0.000 0.985 144 E CA 0.832 57.224 56.400 -0.013 0.000 0.801 144 E CB -0.071 29.617 29.700 -0.021 0.000 0.750 144 E HN 0.396 nan 8.360 nan 0.000 0.452 145 L N 0.896 122.099 121.223 -0.034 0.000 2.093 145 L HA -0.169 4.169 4.340 -0.004 0.000 0.208 145 L C 2.508 179.355 176.870 -0.039 0.000 1.085 145 L CA 0.911 55.716 54.840 -0.058 0.000 0.755 145 L CB -0.526 41.494 42.059 -0.065 0.000 0.904 145 L HN 0.072 nan 8.230 nan 0.000 0.435 146 Q N 0.389 120.179 119.800 -0.017 0.000 2.170 146 Q HA -0.218 4.120 4.340 -0.004 0.000 0.203 146 Q C 2.121 178.111 176.000 -0.017 0.000 0.976 146 Q CA 1.379 57.175 55.803 -0.013 0.000 0.858 146 Q CB -0.140 28.600 28.738 0.003 0.000 0.907 146 Q HN 0.489 nan 8.270 nan 0.000 0.433 147 K N 0.473 120.864 120.400 -0.016 0.000 2.025 147 K HA -0.103 4.214 4.320 -0.004 0.000 0.207 147 K C 0.796 177.381 176.600 -0.025 0.000 1.049 147 K CA 0.846 57.123 56.287 -0.017 0.000 0.933 147 K CB 0.258 32.750 32.500 -0.014 0.000 0.714 147 K HN 0.009 nan 8.250 nan 0.000 0.438 148 Q N 1.069 120.847 119.800 -0.036 0.000 2.533 148 Q HA 0.307 4.645 4.340 -0.004 0.000 0.251 148 Q C -2.651 173.310 176.000 -0.065 0.000 0.966 148 Q CA -2.304 53.472 55.803 -0.044 0.000 0.714 148 Q CB 1.975 30.688 28.738 -0.043 0.000 1.284 148 Q HN -0.007 nan 8.270 nan 0.000 0.478 149 P HA -0.016 nan 4.420 nan 0.000 0.268 149 P C -0.762 176.475 177.300 -0.107 0.000 1.208 149 P CA 0.220 63.273 63.100 -0.080 0.000 0.777 149 P CB 0.614 32.279 31.700 -0.058 0.000 0.875 150 L N 4.238 125.361 121.223 -0.167 0.000 2.350 150 L HA 0.352 4.689 4.340 -0.004 0.000 0.275 150 L C -1.554 175.276 176.870 -0.067 0.000 1.099 150 L CA -1.987 52.722 54.840 -0.218 0.000 0.808 150 L CB 0.182 41.860 42.059 -0.634 0.000 1.149 150 L HN 0.305 nan 8.230 nan 0.000 0.442 151 P HA 0.085 nan 4.420 nan 0.000 0.269 151 P C -0.944 176.408 177.300 0.086 0.000 1.209 151 P CA -0.219 62.897 63.100 0.026 0.000 0.776 151 P CB 0.606 32.329 31.700 0.038 0.000 0.876 152 R N 2.128 122.606 120.500 -0.037 0.000 2.868 152 R HA 0.150 4.487 4.340 -0.004 0.000 0.289 152 R C -0.295 176.024 176.300 0.032 0.000 1.443 152 R CA -0.204 55.776 56.100 -0.199 0.000 1.651 152 R CB 0.226 30.076 30.300 -0.749 0.000 1.242 152 R HN 0.482 nan 8.270 nan 0.000 0.621 153 D N -0.753 119.736 120.400 0.148 0.000 2.479 153 D HA 0.124 4.761 4.640 -0.004 0.000 0.218 153 D C 1.167 177.560 176.300 0.155 0.000 1.177 153 D CA 0.112 54.187 54.000 0.126 0.000 0.830 153 D CB 0.816 41.663 40.800 0.079 0.000 1.014 153 D HN 0.389 nan 8.370 nan 0.000 0.503 154 G N 0.270 109.210 108.800 0.234 0.000 2.199 154 G HA2 -0.269 3.688 3.960 -0.004 0.000 0.254 154 G HA3 -0.269 3.688 3.960 -0.004 0.000 0.254 154 G C 0.404 175.379 174.900 0.126 0.000 0.982 154 G CA 0.399 45.586 45.100 0.145 0.000 0.632 154 G HN 0.903 nan 8.290 nan 0.000 0.529 155 S N -0.404 115.385 115.700 0.148 0.000 2.651 155 S HA 0.891 5.358 4.470 -0.004 0.000 0.291 155 S C -0.350 174.356 174.600 0.176 0.000 1.141 155 S CA -0.746 57.532 58.200 0.131 0.000 1.027 155 S CB 2.548 65.807 63.200 0.099 0.000 1.043 155 S HN 0.788 nan 8.310 nan 0.000 0.530 156 L N 0.691 122.010 121.223 0.160 0.000 2.409 156 L HA 0.777 5.114 4.340 -0.004 0.000 0.262 156 L C 0.447 177.399 176.870 0.137 0.000 0.992 156 L CA -0.796 54.162 54.840 0.196 0.000 0.817 156 L CB 2.460 44.664 42.059 0.241 0.000 1.350 156 L HN 0.966 nan 8.230 nan 0.000 0.411 157 G N -0.363 108.514 108.800 0.129 0.000 2.644 157 G HA2 0.371 4.328 3.960 -0.004 0.000 0.307 157 G HA3 0.371 4.328 3.960 -0.004 0.000 0.307 157 G C -0.032 174.921 174.900 0.088 0.000 1.250 157 G CA -0.198 44.950 45.100 0.080 0.000 0.996 157 G HN 0.502 nan 8.290 nan 0.000 0.489 158 Q N -0.103 119.732 119.800 0.059 0.000 2.124 158 Q HA -0.055 4.282 4.340 -0.004 0.000 0.202 158 Q C 2.578 178.619 176.000 0.068 0.000 0.977 158 Q CA 2.570 58.409 55.803 0.060 0.000 0.850 158 Q CB -0.516 28.244 28.738 0.037 0.000 0.901 158 Q HN 0.612 nan 8.270 nan 0.000 0.429 159 A N -0.480 122.365 122.820 0.042 0.000 1.902 159 A HA -0.039 4.279 4.320 -0.004 0.000 0.217 159 A C 2.277 179.889 177.584 0.048 0.000 1.181 159 A CA 1.634 53.684 52.037 0.021 0.000 0.623 159 A CB -1.319 17.663 19.000 -0.030 0.000 0.818 159 A HN 0.532 nan 8.150 nan 0.000 0.443 160 G N 0.015 108.858 108.800 0.072 0.000 2.421 160 G HA2 -0.174 3.783 3.960 -0.004 0.000 0.216 160 G HA3 -0.174 3.783 3.960 -0.004 0.000 0.216 160 G C 1.545 176.689 174.900 0.406 0.000 1.171 160 G CA 1.107 46.339 45.100 0.220 0.000 0.775 160 G HN 0.465 nan 8.290 nan 0.000 0.543 161 I N 0.941 121.709 120.570 0.330 0.000 2.127 161 I HA -0.194 3.973 4.170 -0.004 0.000 0.241 161 I C 3.067 179.370 176.117 0.311 0.000 1.075 161 I CA 1.374 62.898 61.300 0.374 0.000 1.334 161 I CB -0.316 37.802 38.000 0.197 0.000 1.040 161 I HN 0.106 nan 8.210 nan 0.000 0.405 162 S N 0.824 116.637 115.700 0.189 0.000 2.368 162 S HA -0.177 4.290 4.470 -0.004 0.000 0.225 162 S C 1.976 176.684 174.600 0.180 0.000 1.030 162 S CA 1.341 59.625 58.200 0.140 0.000 0.999 162 S CB -0.455 62.796 63.200 0.084 0.000 0.844 162 S HN 0.410 nan 8.310 nan 0.000 0.459 163 L N 1.250 122.596 121.223 0.204 0.000 2.017 163 L HA -0.105 4.232 4.340 -0.004 0.000 0.208 163 L C 2.457 179.532 176.870 0.342 0.000 1.073 163 L CA 1.553 56.539 54.840 0.242 0.000 0.745 163 L CB -0.639 41.523 42.059 0.172 0.000 0.894 163 L HN 0.322 nan 8.230 nan 0.000 0.432 164 A N -0.558 122.487 122.820 0.375 0.000 1.877 164 A HA -0.168 4.149 4.320 -0.004 0.000 0.216 164 A C 2.206 180.022 177.584 0.386 0.000 1.186 164 A CA 1.990 54.221 52.037 0.322 0.000 0.620 164 A CB -1.078 17.976 19.000 0.091 0.000 0.822 164 A HN 0.348 nan 8.150 nan 0.000 0.443 165 V N -0.164 120.000 119.914 0.417 0.000 2.343 165 V HA -0.249 3.868 4.120 -0.004 0.000 0.247 165 V C 3.047 179.291 176.094 0.251 0.000 1.051 165 V CA 1.921 64.410 62.300 0.314 0.000 1.036 165 V CB -1.223 30.698 31.823 0.164 0.000 0.654 165 V HN 0.634 nan 8.190 nan 0.000 0.451 166 A N -0.263 122.705 122.820 0.247 0.000 1.858 166 A HA -0.276 4.041 4.320 -0.004 0.000 0.216 166 A C 2.179 179.999 177.584 0.394 0.000 1.190 166 A CA 1.953 54.154 52.037 0.273 0.000 0.617 166 A CB -0.902 18.247 19.000 0.248 0.000 0.827 166 A HN 0.748 nan 8.150 nan 0.000 0.443 167 W N 1.272 122.708 121.300 0.228 0.000 2.333 167 W HA -0.177 4.482 4.660 -0.002 0.000 0.316 167 W C 2.132 178.638 176.519 -0.023 0.000 1.215 167 W CA 2.112 59.470 57.345 0.023 0.000 1.278 167 W CB -0.515 28.904 29.460 -0.068 0.000 1.154 167 W HN 0.389 nan 8.180 nan 0.000 0.486 168 S N 0.726 116.512 115.700 0.143 0.000 2.383 168 S HA -0.239 4.229 4.470 -0.004 0.000 0.229 168 S C 1.490 176.078 174.600 -0.020 0.000 1.030 168 S CA 1.710 59.930 58.200 0.033 0.000 1.002 168 S CB -0.997 62.308 63.200 0.176 0.000 0.829 168 S HN 0.358 nan 8.310 nan 0.000 0.467 169 F N 2.556 122.474 119.950 -0.053 0.000 2.102 169 F HA -0.110 4.414 4.527 -0.005 0.000 0.298 169 F C 2.430 178.165 175.800 -0.109 0.000 1.105 169 F CA 1.376 59.344 58.000 -0.053 0.000 1.239 169 F CB -0.757 38.226 39.000 -0.027 0.000 0.991 169 F HN 0.075 nan 8.300 nan 0.000 0.474 170 S N 0.135 115.723 115.700 -0.187 0.000 2.370 170 S HA -0.220 4.248 4.470 -0.004 0.000 0.226 170 S C 1.827 176.121 174.600 -0.510 0.000 1.033 170 S CA 1.358 59.368 58.200 -0.316 0.000 1.011 170 S CB -0.370 62.711 63.200 -0.199 0.000 0.852 170 S HN 0.446 nan 8.310 nan 0.000 0.457 171 Q N 0.461 119.830 119.800 -0.717 0.000 2.224 171 Q HA 0.102 4.439 4.340 -0.004 0.000 0.203 171 Q C 1.995 177.786 176.000 -0.348 0.000 0.970 171 Q CA 0.795 56.221 55.803 -0.628 0.000 0.865 171 Q CB -0.496 27.815 28.738 -0.712 0.000 0.922 171 Q HN 0.598 nan 8.270 nan 0.000 0.445 172 M N -1.151 118.259 119.600 -0.317 0.000 2.236 172 M HA -0.041 4.437 4.480 -0.004 0.000 0.266 172 M C 1.185 177.337 176.300 -0.248 0.000 1.070 172 M CA 1.113 56.279 55.300 -0.223 0.000 1.137 172 M CB 0.294 32.801 32.600 -0.154 0.000 1.378 172 M HN 0.063 nan 8.290 nan 0.000 0.426 173 M N -0.470 118.893 119.600 -0.396 0.000 2.571 173 M HA 0.184 4.661 4.480 -0.004 0.000 0.259 173 M C 1.013 177.187 176.300 -0.211 0.000 1.205 173 M CA 0.653 55.745 55.300 -0.347 0.000 1.138 173 M CB 0.361 32.595 32.600 -0.610 0.000 1.329 173 M HN 0.281 nan 8.290 nan 0.000 0.503 174 V N -2.229 117.578 119.914 -0.177 0.000 2.771 174 V HA 0.601 4.718 4.120 -0.004 0.000 0.355 174 V C 1.373 177.518 176.094 0.085 0.000 1.289 174 V CA -0.017 62.265 62.300 -0.031 0.000 1.231 174 V CB -0.734 31.099 31.823 0.017 0.000 1.396 174 V HN 0.146 nan 8.190 nan 0.000 0.628 175 A N 1.700 124.525 122.820 0.008 0.000 2.024 175 A HA -0.216 4.101 4.320 -0.004 0.000 0.220 175 A C 1.924 179.597 177.584 0.147 0.000 1.164 175 A CA 2.083 54.157 52.037 0.061 0.000 0.643 175 A CB -0.480 18.491 19.000 -0.050 0.000 0.806 175 A HN 0.873 nan 8.150 nan 0.000 0.451 176 D N -0.892 119.548 120.400 0.066 0.000 2.384 176 D HA -0.167 4.470 4.640 -0.004 0.000 0.222 176 D C 1.047 177.352 176.300 0.008 0.000 0.976 176 D CA 0.799 54.819 54.000 0.033 0.000 0.915 176 D CB -0.276 40.526 40.800 0.003 0.000 0.896 176 D HN 0.460 nan 8.370 nan 0.000 0.523 177 Q N -0.534 119.263 119.800 -0.004 0.000 2.360 177 Q HA 0.154 4.491 4.340 -0.004 0.000 0.202 177 Q C -0.371 175.342 176.000 -0.477 0.000 0.915 177 Q CA 0.158 55.809 55.803 -0.254 0.000 0.943 177 Q CB 0.314 28.818 28.738 -0.391 0.000 1.064 177 Q HN 0.328 nan 8.270 nan 0.000 0.511 178 F N 0.763 120.719 119.950 0.009 0.000 2.532 178 F HA 0.372 4.896 4.527 -0.005 0.000 0.321 178 F C 0.300 176.112 175.800 0.020 0.000 1.089 178 F CA -1.269 56.758 58.000 0.044 0.000 0.926 178 F CB 1.135 40.154 39.000 0.032 0.000 1.168 178 F HN -0.225 nan 8.300 nan 0.000 0.459 179 N N 2.979 121.794 118.700 0.191 0.000 2.456 179 N HA 0.303 5.040 4.740 -0.004 0.000 0.288 179 N C -2.010 173.571 175.510 0.118 0.000 1.059 179 N CA -1.839 51.267 53.050 0.094 0.000 0.946 179 N CB 1.331 39.829 38.487 0.019 0.000 1.150 179 N HN 0.217 nan 8.380 nan 0.000 0.479 180 P HA -0.135 nan 4.420 nan 0.000 0.218 180 P C 1.092 178.430 177.300 0.063 0.000 1.152 180 P CA 1.386 64.534 63.100 0.080 0.000 0.857 180 P CB 0.200 31.928 31.700 0.047 0.000 0.787 181 G N -1.713 107.098 108.800 0.018 0.000 2.985 181 G HA2 -0.049 3.908 3.960 -0.004 0.000 0.209 181 G HA3 -0.049 3.908 3.960 -0.004 0.000 0.209 181 G C 0.442 175.302 174.900 -0.068 0.000 1.165 181 G CA -0.097 44.993 45.100 -0.017 0.000 0.776 181 G HN 0.318 nan 8.290 nan 0.000 0.541 182 Q N -0.348 119.395 119.800 -0.095 0.000 2.352 182 Q HA 0.299 4.636 4.340 -0.004 0.000 0.260 182 Q C -0.270 175.586 176.000 -0.240 0.000 0.976 182 Q CA -0.611 54.966 55.803 -0.377 0.000 0.881 182 Q CB 0.440 28.823 28.738 -0.591 0.000 1.235 182 Q HN 0.300 nan 8.270 nan 0.000 0.419 183 F N 0.194 120.176 119.950 0.054 0.000 2.866 183 F HA -0.209 4.315 4.527 -0.006 0.000 0.254 183 F C -1.580 174.093 175.800 -0.213 0.000 1.009 183 F CA 0.218 58.182 58.000 -0.060 0.000 0.907 183 F CB -1.482 37.485 39.000 -0.055 0.000 0.859 183 F HN 0.584 nan 8.300 nan 0.000 0.842 184 P HA -0.234 nan 4.420 nan 0.000 0.216 184 P C 1.540 178.768 177.300 -0.119 0.000 1.150 184 P CA 2.304 65.351 63.100 -0.089 0.000 0.837 184 P CB 0.113 31.781 31.700 -0.054 0.000 0.786 185 A N -0.092 122.682 122.820 -0.076 0.000 1.898 185 A HA -0.069 4.248 4.320 -0.004 0.000 0.216 185 A C 2.492 180.005 177.584 -0.119 0.000 1.181 185 A CA 1.563 53.559 52.037 -0.070 0.000 0.620 185 A CB -1.534 17.446 19.000 -0.033 0.000 0.819 185 A HN 0.058 nan 8.150 nan 0.000 0.442 186 V N 0.064 119.858 119.914 -0.200 0.000 2.307 186 V HA -0.237 3.880 4.120 -0.004 0.000 0.245 186 V C 2.642 178.311 176.094 -0.708 0.000 1.045 186 V CA 2.242 64.339 62.300 -0.339 0.000 1.024 186 V CB -0.805 30.799 31.823 -0.365 0.000 0.651 186 V HN 0.674 nan 8.190 nan 0.000 0.449 187 R N 0.315 120.188 120.500 -1.046 0.000 2.083 187 R HA -0.149 4.188 4.340 -0.004 0.000 0.237 187 R C 2.354 178.377 176.300 -0.460 0.000 1.137 187 R CA 1.911 57.333 56.100 -1.129 0.000 0.951 187 R CB -0.834 29.091 30.300 -0.624 0.000 0.851 187 R HN 0.528 nan 8.270 nan 0.000 0.434 188 G N 0.154 108.795 108.800 -0.265 0.000 2.446 188 G HA2 -0.321 3.636 3.960 -0.004 0.000 0.217 188 G HA3 -0.321 3.636 3.960 -0.004 0.000 0.217 188 G C 1.263 176.119 174.900 -0.074 0.000 1.168 188 G CA 0.739 45.766 45.100 -0.123 0.000 0.771 188 G HN 0.414 nan 8.290 nan 0.000 0.551 189 F N 2.321 122.173 119.950 -0.162 0.000 2.146 189 F HA 0.149 4.674 4.527 -0.002 0.000 0.298 189 F C 2.802 178.567 175.800 -0.058 0.000 1.096 189 F CA 1.195 59.151 58.000 -0.074 0.000 1.275 189 F CB -0.273 38.679 39.000 -0.080 0.000 1.008 189 F HN 0.228 nan 8.300 nan 0.000 0.480 190 A N 0.218 122.955 122.820 -0.138 0.000 1.883 190 A HA -0.222 4.095 4.320 -0.004 0.000 0.217 190 A C 2.107 179.553 177.584 -0.231 0.000 1.186 190 A CA 1.964 53.906 52.037 -0.160 0.000 0.624 190 A CB -0.921 18.087 19.000 0.013 0.000 0.822 190 A HN 0.556 nan 8.150 nan 0.000 0.444 191 E N -1.820 118.288 120.200 -0.153 0.000 2.204 191 E HA -0.187 4.160 4.350 -0.004 0.000 0.194 191 E C 1.787 178.285 176.600 -0.170 0.000 0.989 191 E CA 1.303 57.637 56.400 -0.111 0.000 0.824 191 E CB -0.267 29.406 29.700 -0.045 0.000 0.756 191 E HN 0.856 nan 8.360 nan 0.000 0.477 192 Y N 1.350 121.440 120.300 -0.350 0.000 2.153 192 Y HA -0.095 4.454 4.550 -0.002 0.000 0.289 192 Y C 2.293 177.905 175.900 -0.480 0.000 1.127 192 Y CA 1.325 59.202 58.100 -0.371 0.000 1.131 192 Y CB -0.516 37.694 38.460 -0.416 0.000 0.995 192 Y HN -0.047 nan 8.280 nan 0.000 0.505 193 A N 0.729 123.010 122.820 -0.897 0.000 1.940 193 A HA -0.189 4.129 4.320 -0.004 0.000 0.219 193 A C 2.011 178.963 177.584 -1.054 0.000 1.176 193 A CA 1.893 53.244 52.037 -1.143 0.000 0.631 193 A CB -0.677 17.551 19.000 -1.286 0.000 0.814 193 A HN 0.577 nan 8.150 nan 0.000 0.446 194 E N -0.152 119.612 120.200 -0.728 0.000 2.333 194 E HA -0.136 4.211 4.350 -0.004 0.000 0.198 194 E C 1.270 177.761 176.600 -0.183 0.000 1.007 194 E CA 0.724 56.922 56.400 -0.337 0.000 0.845 194 E CB -0.100 29.518 29.700 -0.136 0.000 0.766 194 E HN 0.616 nan 8.360 nan 0.000 0.507 195 Q N -0.221 119.405 119.800 -0.290 0.000 2.319 195 Q HA 0.191 4.528 4.340 -0.004 0.000 0.202 195 Q C 0.649 176.524 176.000 -0.209 0.000 0.896 195 Q CA -0.069 55.615 55.803 -0.198 0.000 0.942 195 Q CB 0.425 29.055 28.738 -0.181 0.000 1.083 195 Q HN 0.273 nan 8.270 nan 0.000 0.510 196 L N 1.417 122.483 121.223 -0.263 0.000 2.395 196 L HA 0.107 4.444 4.340 -0.004 0.000 0.269 196 L C -1.248 175.617 176.870 -0.009 0.000 1.133 196 L CA -1.589 53.147 54.840 -0.172 0.000 0.812 196 L CB 0.393 42.341 42.059 -0.185 0.000 1.125 196 L HN -0.113 nan 8.230 nan 0.000 0.452 197 P HA -0.221 nan 4.420 nan 0.000 0.216 197 P C 1.680 179.011 177.300 0.052 0.000 1.157 197 P CA 0.962 64.076 63.100 0.023 0.000 0.880 197 P CB 0.237 31.946 31.700 0.015 0.000 0.791 198 V N -1.923 118.035 119.914 0.073 0.000 2.490 198 V HA -0.232 3.886 4.120 -0.004 0.000 0.250 198 V C 1.941 178.045 176.094 0.018 0.000 1.061 198 V CA 1.736 64.065 62.300 0.048 0.000 1.064 198 V CB -1.034 30.819 31.823 0.049 0.000 0.670 198 V HN -0.042 nan 8.190 nan 0.000 0.461 199 F N -0.617 119.313 119.950 -0.034 0.000 2.234 199 F HA 0.021 4.545 4.527 -0.004 0.000 0.296 199 F C 2.054 177.842 175.800 -0.020 0.000 1.089 199 F CA 1.452 59.435 58.000 -0.028 0.000 1.343 199 F CB -0.092 38.872 39.000 -0.059 0.000 1.040 199 F HN 0.091 nan 8.300 nan 0.000 0.498 200 L N -0.674 120.636 121.223 0.145 0.000 2.141 200 L HA -0.157 4.180 4.340 -0.004 0.000 0.209 200 L C 2.415 179.313 176.870 0.046 0.000 1.094 200 L CA 1.048 55.934 54.840 0.076 0.000 0.763 200 L CB -0.762 41.322 42.059 0.042 0.000 0.908 200 L HN 0.086 nan 8.230 nan 0.000 0.437 201 A N -1.416 121.424 122.820 0.033 0.000 2.238 201 A HA 0.039 4.356 4.320 -0.004 0.000 0.208 201 A C 0.878 178.465 177.584 0.005 0.000 1.177 201 A CA 0.690 52.736 52.037 0.015 0.000 0.804 201 A CB -0.273 18.733 19.000 0.009 0.000 0.823 201 A HN 0.303 nan 8.150 nan 0.000 0.482 202 T N 2.330 116.878 114.554 -0.009 0.000 3.504 202 T HA 0.287 4.635 4.350 -0.004 0.000 0.286 202 T C -2.974 171.719 174.700 -0.012 0.000 1.530 202 T CA -1.014 61.065 62.100 -0.035 0.000 1.652 202 T CB 1.024 69.821 68.868 -0.119 0.000 0.895 202 T HN 0.235 nan 8.240 nan 0.000 0.674 203 P HA 0.421 nan 4.420 nan 0.000 0.269 203 P C -0.283 177.058 177.300 0.068 0.000 1.209 203 P CA -0.171 62.964 63.100 0.059 0.000 0.776 203 P CB 0.909 32.645 31.700 0.060 0.000 0.876 204 A N 0.000 122.872 122.820 0.087 0.000 2.254 204 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 204 A CA 0.000 52.102 52.037 0.107 0.000 0.836 204 A CB 0.000 19.081 19.000 0.135 0.000 0.831 204 A HN 0.000 nan 8.150 nan 0.000 0.486