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 1a4o_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDKNELVQKA KLAEQAERYD DMAACMKSVT EQGAELSNEE RNLLSVAYKN DATA SEQUENCE VVGARRSSWR VVSSIEQKXX XXEKKQQMAR EYREKIETEL RDICNDVLSL DATA SEQUENCE LEKFLIPNAX XAESKVFYLK MKGDYYRYLA EVAAGDDKKG IVDQSQQAYQ DATA SEQUENCE EAFEISKKEM XXXXXIRLGL ALNFSVFYYX XXXXXXXACS LAKTAFDEAI DATA SEQUENCE AELXXXXXXX XXXXXLIMQL LRDNLTLW 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 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 D N 2.237 122.638 120.400 0.003 0.000 3.639 2 D HA -0.117 4.526 4.640 0.005 0.000 0.253 2 D C 0.619 176.920 176.300 0.002 0.000 1.049 2 D CA 0.997 54.999 54.000 0.002 0.000 1.059 2 D CB -0.134 40.666 40.800 0.001 0.000 0.953 2 D HN 0.497 nan 8.370 nan 0.000 0.420 3 K N 1.252 121.654 120.400 0.003 0.000 2.103 3 K HA -0.168 4.155 4.320 0.005 0.000 0.207 3 K C 0.784 177.386 176.600 0.003 0.000 1.048 3 K CA 1.451 57.739 56.287 0.002 0.000 0.930 3 K CB -0.067 32.436 32.500 0.005 0.000 0.716 3 K HN 0.306 nan 8.250 nan 0.000 0.444 4 N N 0.692 119.394 118.700 0.004 0.000 2.410 4 N HA 0.004 4.747 4.740 0.005 0.000 0.231 4 N C 0.277 175.789 175.510 0.002 0.000 1.172 4 N CA 0.020 53.072 53.050 0.004 0.000 0.849 4 N CB 0.765 39.255 38.487 0.006 0.000 1.116 4 N HN 0.356 nan 8.380 nan 0.000 0.485 5 E N -0.724 119.477 120.200 0.001 0.000 2.502 5 E HA 0.087 4.440 4.350 0.005 0.000 0.206 5 E C 0.873 177.471 176.600 -0.003 0.000 0.821 5 E CA 0.043 56.442 56.400 -0.002 0.000 1.354 5 E CB 0.238 29.937 29.700 -0.002 0.000 1.336 5 E HN 0.044 nan 8.360 nan 0.000 0.675 6 L N 1.154 122.375 121.223 -0.003 0.000 2.156 6 L HA -0.012 4.331 4.340 0.005 0.000 0.208 6 L C 2.214 179.083 176.870 -0.003 0.000 1.095 6 L CA 1.048 55.885 54.840 -0.006 0.000 0.770 6 L CB -0.711 41.344 42.059 -0.007 0.000 0.914 6 L HN 0.099 nan 8.230 nan 0.000 0.439 7 V N -1.278 118.637 119.914 0.002 0.000 2.346 7 V HA -0.186 3.938 4.120 0.005 0.000 0.244 7 V C 2.241 178.339 176.094 0.006 0.000 1.037 7 V CA 0.862 63.167 62.300 0.008 0.000 1.029 7 V CB -0.306 31.523 31.823 0.011 0.000 0.663 7 V HN 0.322 nan 8.190 nan 0.000 0.454 8 Q N -0.361 119.441 119.800 0.003 0.000 2.541 8 Q HA -0.056 4.287 4.340 0.005 0.000 0.215 8 Q C 2.033 178.030 176.000 -0.006 0.000 0.977 8 Q CA 0.912 56.715 55.803 0.000 0.000 0.934 8 Q CB -0.144 28.594 28.738 -0.000 0.000 0.988 8 Q HN 0.390 nan 8.270 nan 0.000 0.521 9 K N -0.922 119.473 120.400 -0.008 0.000 2.168 9 K HA 0.164 4.488 4.320 0.005 0.000 0.201 9 K C 1.688 178.276 176.600 -0.020 0.000 1.049 9 K CA 0.827 57.104 56.287 -0.016 0.000 0.974 9 K CB 0.158 32.648 32.500 -0.016 0.000 0.792 9 K HN 0.163 nan 8.250 nan 0.000 0.463 10 A N 1.972 124.785 122.820 -0.012 0.000 1.851 10 A HA -0.205 4.118 4.320 0.005 0.000 0.216 10 A C 2.011 179.590 177.584 -0.008 0.000 1.195 10 A CA 1.941 53.973 52.037 -0.007 0.000 0.622 10 A CB -0.438 18.569 19.000 0.011 0.000 0.831 10 A HN 0.280 nan 8.150 nan 0.000 0.444 11 K N -0.802 119.599 120.400 0.002 0.000 2.152 11 K HA -0.126 4.197 4.320 0.005 0.000 0.206 11 K C 1.819 178.407 176.600 -0.020 0.000 1.048 11 K CA 1.324 57.613 56.287 0.004 0.000 0.933 11 K CB -0.326 32.181 32.500 0.011 0.000 0.721 11 K HN 0.418 nan 8.250 nan 0.000 0.447 12 L N 0.656 121.862 121.223 -0.029 0.000 2.072 12 L HA -0.019 4.324 4.340 0.005 0.000 0.205 12 L C 2.099 178.925 176.870 -0.075 0.000 1.079 12 L CA 1.723 56.538 54.840 -0.042 0.000 0.752 12 L CB -0.767 41.272 42.059 -0.033 0.000 0.906 12 L HN 0.116 nan 8.230 nan 0.000 0.436 13 A N -0.747 122.020 122.820 -0.089 0.000 1.902 13 A HA -0.245 4.078 4.320 0.005 0.000 0.217 13 A C 2.324 179.754 177.584 -0.256 0.000 1.181 13 A CA 1.678 53.628 52.037 -0.145 0.000 0.623 13 A CB -0.758 18.167 19.000 -0.125 0.000 0.818 13 A HN 0.618 nan 8.150 nan 0.000 0.443 14 E N -0.203 119.867 120.200 -0.216 0.000 2.085 14 E HA -0.267 4.086 4.350 0.005 0.000 0.194 14 E C 2.038 178.508 176.600 -0.217 0.000 0.994 14 E CA 1.499 57.735 56.400 -0.274 0.000 0.801 14 E CB -0.188 29.502 29.700 -0.017 0.000 0.743 14 E HN 0.758 nan 8.360 nan 0.000 0.453 15 Q N -0.907 118.824 119.800 -0.116 0.000 2.364 15 Q HA -0.027 4.316 4.340 0.005 0.000 0.207 15 Q C 1.185 177.129 176.000 -0.093 0.000 0.970 15 Q CA 0.845 56.603 55.803 -0.074 0.000 0.888 15 Q CB 0.247 28.960 28.738 -0.042 0.000 0.951 15 Q HN 0.222 nan 8.270 nan 0.000 0.469 16 A N 0.520 123.257 122.820 -0.139 0.000 2.500 16 A HA 0.048 4.372 4.320 0.005 0.000 0.267 16 A C 0.767 178.248 177.584 -0.172 0.000 1.290 16 A CA 0.134 52.098 52.037 -0.123 0.000 0.928 16 A CB 0.210 19.150 19.000 -0.100 0.000 1.066 16 A HN 0.343 nan 8.150 nan 0.000 0.516 17 E N 0.568 120.606 120.200 -0.271 0.000 3.760 17 E HA -0.249 4.105 4.350 0.005 0.000 0.317 17 E C -0.424 175.890 176.600 -0.477 0.000 0.730 17 E CA 1.148 57.341 56.400 -0.346 0.000 1.106 17 E CB -1.282 28.364 29.700 -0.088 0.000 1.574 17 E HN 0.716 nan 8.360 nan 0.000 0.451 18 R N 0.784 121.060 120.500 -0.374 0.000 2.387 18 R HA 0.082 4.425 4.340 0.005 0.000 0.321 18 R C 0.439 176.551 176.300 -0.313 0.000 1.174 18 R CA 0.332 56.288 56.100 -0.241 0.000 1.002 18 R CB -0.314 29.898 30.300 -0.147 0.000 1.028 18 R HN 0.206 nan 8.270 nan 0.000 0.482 19 Y N 0.590 120.872 120.300 -0.030 0.000 2.476 19 Y HA -0.030 4.523 4.550 0.004 0.000 0.283 19 Y C 1.622 177.470 175.900 -0.087 0.000 1.109 19 Y CA 0.436 58.506 58.100 -0.050 0.000 1.246 19 Y CB 0.305 38.743 38.460 -0.036 0.000 1.068 19 Y HN 0.409 nan 8.280 nan 0.000 0.552 20 D N 0.261 120.696 120.400 0.057 0.000 2.178 20 D HA -0.163 4.480 4.640 0.005 0.000 0.201 20 D C 1.330 177.600 176.300 -0.049 0.000 0.980 20 D CA 1.361 55.353 54.000 -0.014 0.000 0.842 20 D CB -0.143 40.656 40.800 -0.001 0.000 0.948 20 D HN 0.343 nan 8.370 nan 0.000 0.472 21 D N 0.012 120.387 120.400 -0.042 0.000 2.144 21 D HA -0.082 4.561 4.640 0.005 0.000 0.200 21 D C 2.020 178.284 176.300 -0.060 0.000 0.978 21 D CA 0.333 54.302 54.000 -0.053 0.000 0.833 21 D CB -0.215 40.550 40.800 -0.058 0.000 0.961 21 D HN 0.204 nan 8.370 nan 0.000 0.470 22 M N 0.321 119.890 119.600 -0.051 0.000 2.229 22 M HA -0.105 4.378 4.480 0.005 0.000 0.264 22 M C 1.906 178.155 176.300 -0.084 0.000 1.063 22 M CA 1.181 56.464 55.300 -0.030 0.000 1.114 22 M CB 0.187 32.823 32.600 0.061 0.000 1.387 22 M HN -0.019 nan 8.290 nan 0.000 0.420 23 A N 0.039 122.742 122.820 -0.194 0.000 1.929 23 A HA 0.036 4.360 4.320 0.005 0.000 0.216 23 A C 2.230 179.660 177.584 -0.257 0.000 1.176 23 A CA 1.513 53.258 52.037 -0.487 0.000 0.628 23 A CB -0.958 17.558 19.000 -0.807 0.000 0.816 23 A HN 0.591 nan 8.150 nan 0.000 0.444 24 A N -0.300 122.435 122.820 -0.142 0.000 1.835 24 A HA -0.214 4.110 4.320 0.005 0.000 0.215 24 A C 2.310 179.870 177.584 -0.040 0.000 1.199 24 A CA 1.787 53.785 52.037 -0.066 0.000 0.615 24 A CB -1.516 17.455 19.000 -0.049 0.000 0.838 24 A HN 0.677 nan 8.150 nan 0.000 0.444 25 C N -0.660 118.617 119.300 -0.038 0.000 2.403 25 C HA -0.162 4.301 4.460 0.005 0.000 0.277 25 C C 2.763 177.746 174.990 -0.012 0.000 1.248 25 C CA 1.430 60.434 59.018 -0.023 0.000 1.762 25 C CB -1.261 26.467 27.740 -0.021 0.000 2.014 25 C HN 0.556 nan 8.230 nan 0.000 0.486 26 M N 0.614 120.212 119.600 -0.004 0.000 2.388 26 M HA -0.010 4.473 4.480 0.005 0.000 0.265 26 M C 2.150 178.475 176.300 0.041 0.000 1.088 26 M CA 1.075 56.392 55.300 0.029 0.000 1.134 26 M CB -1.249 31.388 32.600 0.062 0.000 1.384 26 M HN 0.479 nan 8.290 nan 0.000 0.447 27 K N -0.286 120.142 120.400 0.046 0.000 2.062 27 K HA -0.074 4.249 4.320 0.005 0.000 0.205 27 K C 2.221 178.784 176.600 -0.062 0.000 1.051 27 K CA 1.270 57.577 56.287 0.034 0.000 0.941 27 K CB 0.149 32.692 32.500 0.072 0.000 0.719 27 K HN 0.108 nan 8.250 nan 0.000 0.440 28 S N 0.439 116.115 115.700 -0.041 0.000 2.365 28 S HA -0.158 4.315 4.470 0.005 0.000 0.221 28 S C 1.933 176.497 174.600 -0.059 0.000 1.037 28 S CA 1.579 59.751 58.200 -0.047 0.000 1.060 28 S CB -0.298 62.886 63.200 -0.026 0.000 0.974 28 S HN 0.191 nan 8.310 nan 0.000 0.427 29 V N 0.570 120.460 119.914 -0.040 0.000 2.287 29 V HA -0.191 3.932 4.120 0.005 0.000 0.248 29 V C 2.644 178.700 176.094 -0.064 0.000 1.053 29 V CA 2.374 64.654 62.300 -0.033 0.000 1.027 29 V CB -0.986 30.831 31.823 -0.010 0.000 0.646 29 V HN 0.579 nan 8.190 nan 0.000 0.447 30 T N 0.159 114.654 114.554 -0.099 0.000 2.821 30 T HA -0.171 4.183 4.350 0.005 0.000 0.267 30 T C 1.385 175.855 174.700 -0.383 0.000 1.046 30 T CA 1.523 63.518 62.100 -0.176 0.000 1.139 30 T CB -0.249 68.523 68.868 -0.161 0.000 0.871 30 T HN 0.858 nan 8.240 nan 0.000 0.454 31 E N 0.154 120.073 120.200 -0.469 0.000 2.335 31 E HA 0.187 4.540 4.350 0.005 0.000 0.191 31 E C 1.214 177.717 176.600 -0.161 0.000 1.077 31 E CA -0.272 55.650 56.400 -0.797 0.000 1.010 31 E CB 0.252 29.535 29.700 -0.695 0.000 1.141 31 E HN 0.367 nan 8.360 nan 0.000 0.452 32 Q N 1.090 120.859 119.800 -0.051 0.000 3.050 32 Q HA 0.337 4.680 4.340 0.005 0.000 0.256 32 Q C 0.220 176.304 176.000 0.139 0.000 1.161 32 Q CA 0.608 56.442 55.803 0.052 0.000 0.329 32 Q CB 0.083 28.829 28.738 0.015 0.000 5.721 32 Q HN 0.292 nan 8.270 nan 0.000 0.326 33 G N -0.217 108.637 108.800 0.089 0.000 2.372 33 G HA2 0.595 4.558 3.960 0.005 0.000 0.323 33 G HA3 0.595 4.558 3.960 0.005 0.000 0.323 33 G C -0.688 174.263 174.900 0.084 0.000 1.152 33 G CA -0.001 45.156 45.100 0.095 0.000 0.906 33 G HN 0.600 nan 8.290 nan 0.000 0.460 34 A N 1.721 124.606 122.820 0.108 0.000 2.404 34 A HA 0.613 4.937 4.320 0.005 0.000 0.258 34 A C 0.898 178.505 177.584 0.038 0.000 1.644 34 A CA 0.716 52.795 52.037 0.070 0.000 0.847 34 A CB -0.340 18.710 19.000 0.084 0.000 1.473 34 A HN 1.458 nan 8.150 nan 0.000 0.602 35 E N -2.697 117.523 120.200 0.033 0.000 2.689 35 E HA -0.106 4.247 4.350 0.005 0.000 0.165 35 E C -1.465 175.157 176.600 0.038 0.000 1.609 35 E CA 0.091 56.518 56.400 0.044 0.000 0.674 35 E CB -1.674 28.047 29.700 0.036 0.000 1.103 35 E HN 0.394 nan 8.360 nan 0.000 0.373 36 L N 2.794 124.046 121.223 0.048 0.000 2.433 36 L HA 0.217 4.560 4.340 0.005 0.000 0.275 36 L C 0.871 177.751 176.870 0.016 0.000 1.128 36 L CA 0.679 55.539 54.840 0.034 0.000 0.875 36 L CB 0.684 42.771 42.059 0.047 0.000 1.171 36 L HN 0.475 nan 8.230 nan 0.000 0.463 37 S N 3.063 118.770 115.700 0.012 0.000 2.642 37 S HA -0.111 4.362 4.470 0.005 0.000 0.308 37 S C 1.665 176.262 174.600 -0.006 0.000 1.255 37 S CA -0.297 57.905 58.200 0.005 0.000 1.057 37 S CB 0.079 63.285 63.200 0.010 0.000 0.785 37 S HN 0.703 nan 8.310 nan 0.000 0.500 38 N N 3.211 121.900 118.700 -0.018 0.000 2.144 38 N HA -0.207 4.537 4.740 0.005 0.000 0.195 38 N C 1.642 177.153 175.510 0.001 0.000 1.006 38 N CA 2.056 55.089 53.050 -0.028 0.000 0.880 38 N CB -0.378 38.100 38.487 -0.014 0.000 1.018 38 N HN 0.888 nan 8.380 nan 0.000 0.443 39 E N 0.566 120.775 120.200 0.016 0.000 2.051 39 E HA -0.171 4.182 4.350 0.005 0.000 0.192 39 E C 1.442 178.067 176.600 0.042 0.000 0.991 39 E CA 1.104 57.523 56.400 0.032 0.000 0.799 39 E CB 0.002 29.719 29.700 0.028 0.000 0.748 39 E HN 0.487 nan 8.360 nan 0.000 0.449 40 E N 0.216 120.436 120.200 0.033 0.000 2.110 40 E HA -0.222 4.131 4.350 0.005 0.000 0.193 40 E C 2.233 178.869 176.600 0.059 0.000 0.988 40 E CA 0.769 57.194 56.400 0.043 0.000 0.804 40 E CB -0.145 29.573 29.700 0.030 0.000 0.745 40 E HN 0.149 nan 8.360 nan 0.000 0.458 41 R N 1.204 121.718 120.500 0.024 0.000 2.082 41 R HA -0.163 4.180 4.340 0.005 0.000 0.234 41 R C 2.224 178.584 176.300 0.101 0.000 1.136 41 R CA 1.896 57.980 56.100 -0.028 0.000 0.935 41 R CB -0.181 29.987 30.300 -0.221 0.000 0.842 41 R HN 0.126 nan 8.270 nan 0.000 0.430 42 N N -0.139 118.652 118.700 0.151 0.000 2.300 42 N HA -0.130 4.613 4.740 0.005 0.000 0.179 42 N C 1.686 177.327 175.510 0.219 0.000 1.016 42 N CA 0.487 53.702 53.050 0.275 0.000 0.876 42 N CB 0.111 38.728 38.487 0.217 0.000 0.979 42 N HN 0.122 nan 8.380 nan 0.000 0.432 43 L N 1.523 122.840 121.223 0.155 0.000 2.129 43 L HA -0.165 4.179 4.340 0.005 0.000 0.212 43 L C 2.271 179.241 176.870 0.167 0.000 1.087 43 L CA 1.110 56.032 54.840 0.137 0.000 0.757 43 L CB -0.959 41.158 42.059 0.097 0.000 0.896 43 L HN 0.284 nan 8.230 nan 0.000 0.434 44 L N -1.784 119.561 121.223 0.204 0.000 2.005 44 L HA -0.139 4.204 4.340 0.005 0.000 0.207 44 L C 2.598 179.680 176.870 0.354 0.000 1.072 44 L CA 2.068 57.069 54.840 0.269 0.000 0.744 44 L CB -0.989 41.232 42.059 0.270 0.000 0.895 44 L HN 0.191 nan 8.230 nan 0.000 0.433 45 S N -1.429 114.502 115.700 0.386 0.000 2.382 45 S HA -0.164 4.310 4.470 0.005 0.000 0.228 45 S C 2.027 176.774 174.600 0.245 0.000 1.027 45 S CA 1.314 59.733 58.200 0.364 0.000 0.991 45 S CB -0.466 62.953 63.200 0.365 0.000 0.823 45 S HN 0.387 nan 8.310 nan 0.000 0.469 46 V N 1.439 121.464 119.914 0.186 0.000 2.307 46 V HA -0.060 4.064 4.120 0.005 0.000 0.245 46 V C 2.471 178.586 176.094 0.035 0.000 1.045 46 V CA 1.961 64.318 62.300 0.094 0.000 1.024 46 V CB -0.989 30.896 31.823 0.103 0.000 0.651 46 V HN 0.545 nan 8.190 nan 0.000 0.449 47 A N -1.030 121.851 122.820 0.100 0.000 1.835 47 A HA -0.245 4.079 4.320 0.005 0.000 0.215 47 A C 2.059 179.622 177.584 -0.035 0.000 1.199 47 A CA 2.253 54.322 52.037 0.053 0.000 0.615 47 A CB -1.200 17.811 19.000 0.019 0.000 0.838 47 A HN 0.623 nan 8.150 nan 0.000 0.444 48 Y N 0.898 121.257 120.300 0.099 0.000 2.384 48 Y HA -0.219 4.334 4.550 0.005 0.000 0.289 48 Y C 2.412 178.419 175.900 0.178 0.000 1.152 48 Y CA 1.922 60.084 58.100 0.105 0.000 1.258 48 Y CB -0.151 38.356 38.460 0.079 0.000 0.979 48 Y HN 0.617 nan 8.280 nan 0.000 0.549 49 K N -1.150 119.407 120.400 0.262 0.000 2.262 49 K HA -0.006 4.317 4.320 0.005 0.000 0.200 49 K C 1.583 178.202 176.600 0.031 0.000 1.049 49 K CA 1.010 57.416 56.287 0.198 0.000 0.979 49 K CB -0.153 32.434 32.500 0.145 0.000 0.773 49 K HN 0.029 nan 8.250 nan 0.000 0.474 50 N N 1.082 119.712 118.700 -0.116 0.000 2.142 50 N HA -0.095 4.648 4.740 0.005 0.000 0.186 50 N C 1.793 177.237 175.510 -0.110 0.000 1.023 50 N CA 1.406 54.296 53.050 -0.267 0.000 0.852 50 N CB -0.013 37.987 38.487 -0.813 0.000 0.998 50 N HN 0.062 nan 8.380 nan 0.000 0.424 51 V N 0.756 120.645 119.914 -0.041 0.000 2.283 51 V HA -0.115 4.008 4.120 0.005 0.000 0.243 51 V C 2.392 178.524 176.094 0.063 0.000 1.039 51 V CA 1.084 63.396 62.300 0.020 0.000 1.016 51 V CB -0.575 31.247 31.823 -0.001 0.000 0.650 51 V HN 0.077 nan 8.190 nan 0.000 0.449 52 V N 0.998 120.994 119.914 0.137 0.000 2.343 52 V HA -0.149 3.974 4.120 0.005 0.000 0.247 52 V C 2.455 178.588 176.094 0.065 0.000 1.051 52 V CA 2.465 64.869 62.300 0.172 0.000 1.036 52 V CB -0.785 31.291 31.823 0.422 0.000 0.654 52 V HN 0.568 nan 8.190 nan 0.000 0.451 53 G N -0.843 107.981 108.800 0.039 0.000 2.442 53 G HA2 -0.248 3.715 3.960 0.005 0.000 0.219 53 G HA3 -0.248 3.715 3.960 0.005 0.000 0.219 53 G C 1.768 176.648 174.900 -0.034 0.000 1.141 53 G CA 1.139 46.215 45.100 -0.041 0.000 0.763 53 G HN 0.770 nan 8.290 nan 0.000 0.554 54 A N 0.852 123.667 122.820 -0.009 0.000 1.865 54 A HA -0.043 4.280 4.320 0.005 0.000 0.217 54 A C 2.494 180.086 177.584 0.012 0.000 1.191 54 A CA 2.037 54.076 52.037 0.003 0.000 0.623 54 A CB -0.367 18.644 19.000 0.019 0.000 0.826 54 A HN 0.268 nan 8.150 nan 0.000 0.444 55 R N -0.380 120.135 120.500 0.024 0.000 2.092 55 R HA 0.031 4.374 4.340 0.005 0.000 0.231 55 R C 2.302 178.636 176.300 0.057 0.000 1.119 55 R CA 1.441 57.566 56.100 0.043 0.000 0.970 55 R CB -0.448 29.881 30.300 0.048 0.000 0.864 55 R HN 0.585 nan 8.270 nan 0.000 0.440 56 R N -0.611 119.885 120.500 -0.007 0.000 2.081 56 R HA -0.072 4.271 4.340 0.005 0.000 0.235 56 R C 2.330 178.655 176.300 0.041 0.000 1.131 56 R CA 1.584 57.663 56.100 -0.034 0.000 0.960 56 R CB -0.442 29.727 30.300 -0.217 0.000 0.856 56 R HN 0.183 nan 8.270 nan 0.000 0.436 57 S N 0.326 116.029 115.700 0.004 0.000 2.354 57 S HA -0.168 4.305 4.470 0.005 0.000 0.219 57 S C 2.028 176.644 174.600 0.025 0.000 1.035 57 S CA 1.863 60.067 58.200 0.007 0.000 1.037 57 S CB -0.213 62.981 63.200 -0.009 0.000 0.956 57 S HN 0.260 nan 8.310 nan 0.000 0.428 58 S N 0.195 115.906 115.700 0.019 0.000 2.368 58 S HA -0.204 4.270 4.470 0.005 0.000 0.226 58 S C 1.248 175.835 174.600 -0.020 0.000 1.044 58 S CA 1.735 59.922 58.200 -0.022 0.000 1.062 58 S CB -0.836 62.343 63.200 -0.035 0.000 0.931 58 S HN 0.758 nan 8.310 nan 0.000 0.440 59 W N 2.613 123.843 121.300 -0.116 0.000 2.304 59 W HA -0.218 4.445 4.660 0.005 0.000 0.315 59 W C 2.398 178.863 176.519 -0.090 0.000 1.233 59 W CA 1.799 59.081 57.345 -0.105 0.000 1.261 59 W CB -0.337 29.076 29.460 -0.078 0.000 1.150 59 W HN 0.194 nan 8.180 nan 0.000 0.494 60 R N -0.528 120.064 120.500 0.153 0.000 2.088 60 R HA -0.213 4.130 4.340 0.005 0.000 0.232 60 R C 2.247 178.477 176.300 -0.116 0.000 1.136 60 R CA 2.236 58.358 56.100 0.036 0.000 0.926 60 R CB -1.673 28.672 30.300 0.075 0.000 0.837 60 R HN 0.254 nan 8.270 nan 0.000 0.429 61 V N 0.775 120.636 119.914 -0.087 0.000 2.282 61 V HA -0.212 3.911 4.120 0.005 0.000 0.249 61 V C 2.057 178.058 176.094 -0.155 0.000 1.057 61 V CA 2.269 64.508 62.300 -0.101 0.000 1.032 61 V CB -0.406 31.376 31.823 -0.069 0.000 0.645 61 V HN 0.309 nan 8.190 nan 0.000 0.447 62 V N 0.108 119.891 119.914 -0.218 0.000 2.720 62 V HA -0.163 3.960 4.120 0.005 0.000 0.256 62 V C 2.450 178.367 176.094 -0.296 0.000 1.082 62 V CA 2.660 64.806 62.300 -0.256 0.000 1.101 62 V CB -0.304 31.310 31.823 -0.349 0.000 0.693 62 V HN 0.749 nan 8.190 nan 0.000 0.479 63 S N -0.443 115.022 115.700 -0.392 0.000 2.478 63 S HA -0.065 4.408 4.470 0.005 0.000 0.222 63 S C 2.047 176.507 174.600 -0.233 0.000 1.008 63 S CA 1.183 59.135 58.200 -0.412 0.000 0.928 63 S CB 0.056 62.846 63.200 -0.682 0.000 0.781 63 S HN 0.878 nan 8.310 nan 0.000 0.518 64 S N 2.328 117.924 115.700 -0.173 0.000 2.357 64 S HA 0.034 4.507 4.470 0.005 0.000 0.221 64 S C 1.777 176.322 174.600 -0.092 0.000 1.031 64 S CA 0.692 58.829 58.200 -0.106 0.000 0.982 64 S CB -0.576 62.578 63.200 -0.076 0.000 0.853 64 S HN 0.492 nan 8.310 nan 0.000 0.458 65 I N 1.651 122.163 120.570 -0.096 0.000 2.614 65 I HA -0.084 4.089 4.170 0.005 0.000 0.258 65 I C 2.793 178.866 176.117 -0.073 0.000 1.189 65 I CA 1.477 62.734 61.300 -0.071 0.000 1.462 65 I CB -0.408 37.555 38.000 -0.062 0.000 1.092 65 I HN 0.515 nan 8.210 nan 0.000 0.442 66 E N 1.090 121.225 120.200 -0.108 0.000 2.152 66 E HA -0.241 4.112 4.350 0.005 0.000 0.192 66 E C 2.226 178.782 176.600 -0.074 0.000 0.983 66 E CA 0.830 57.171 56.400 -0.098 0.000 0.818 66 E CB 0.079 29.692 29.700 -0.145 0.000 0.758 66 E HN 0.486 nan 8.360 nan 0.000 0.467 67 Q N 1.055 120.809 119.800 -0.076 0.000 2.212 67 Q HA 0.001 4.344 4.340 0.005 0.000 0.199 67 Q C 0.325 176.302 176.000 -0.039 0.000 0.950 67 Q CA 0.747 56.517 55.803 -0.054 0.000 0.863 67 Q CB 0.261 28.967 28.738 -0.055 0.000 0.944 67 Q HN 0.006 nan 8.270 nan 0.000 0.465 74 K N 1.658 122.056 120.400 -0.005 0.000 2.097 74 K HA -0.092 4.232 4.320 0.005 0.000 0.206 74 K C 2.104 178.702 176.600 -0.004 0.000 1.049 74 K CA 1.530 57.815 56.287 -0.004 0.000 0.933 74 K CB -0.086 32.411 32.500 -0.004 0.000 0.717 74 K HN -0.021 nan 8.250 nan 0.000 0.442 75 K N 0.967 121.364 120.400 -0.005 0.000 2.281 75 K HA -0.232 4.091 4.320 0.005 0.000 0.203 75 K C 2.054 178.652 176.600 -0.004 0.000 1.046 75 K CA 1.568 57.853 56.287 -0.004 0.000 0.938 75 K CB 0.058 32.555 32.500 -0.006 0.000 0.737 75 K HN 0.226 nan 8.250 nan 0.000 0.458 76 Q N -0.120 119.675 119.800 -0.007 0.000 2.250 76 Q HA -0.113 4.230 4.340 0.005 0.000 0.200 76 Q C 2.101 178.099 176.000 -0.004 0.000 0.941 76 Q CA 0.553 56.349 55.803 -0.011 0.000 0.872 76 Q CB 0.095 28.823 28.738 -0.017 0.000 0.965 76 Q HN 0.328 nan 8.270 nan 0.000 0.480 77 Q N 0.496 120.296 119.800 -0.000 0.000 2.079 77 Q HA -0.191 4.153 4.340 0.005 0.000 0.200 77 Q C 2.183 178.190 176.000 0.012 0.000 0.974 77 Q CA 1.761 57.567 55.803 0.005 0.000 0.840 77 Q CB -0.101 28.640 28.738 0.004 0.000 0.898 77 Q HN 0.549 nan 8.270 nan 0.000 0.430 78 M N -0.337 119.268 119.600 0.010 0.000 2.149 78 M HA -0.070 4.413 4.480 0.005 0.000 0.261 78 M C 1.753 178.081 176.300 0.046 0.000 1.064 78 M CA 2.330 57.638 55.300 0.014 0.000 1.102 78 M CB -0.484 32.118 32.600 0.004 0.000 1.369 78 M HN 0.089 nan 8.290 nan 0.000 0.408 79 A N -0.153 122.689 122.820 0.037 0.000 2.030 79 A HA 0.089 4.412 4.320 0.005 0.000 0.215 79 A C 2.335 179.926 177.584 0.012 0.000 1.164 79 A CA 1.033 53.094 52.037 0.041 0.000 0.697 79 A CB -0.621 18.379 19.000 -0.001 0.000 0.827 79 A HN 0.642 nan 8.150 nan 0.000 0.457 80 R N -0.145 120.357 120.500 0.004 0.000 2.119 80 R HA -0.076 4.267 4.340 0.005 0.000 0.222 80 R C 1.936 178.256 176.300 0.034 0.000 1.088 80 R CA 1.485 57.582 56.100 -0.005 0.000 0.984 80 R CB -0.180 30.120 30.300 -0.000 0.000 0.884 80 R HN 0.586 nan 8.270 nan 0.000 0.447 81 E N -0.607 119.626 120.200 0.054 0.000 2.077 81 E HA -0.236 4.117 4.350 0.005 0.000 0.193 81 E C 1.550 178.237 176.600 0.145 0.000 0.989 81 E CA 1.285 57.730 56.400 0.075 0.000 0.800 81 E CB -0.172 29.557 29.700 0.048 0.000 0.746 81 E HN 0.328 nan 8.360 nan 0.000 0.452 82 Y N 1.115 121.406 120.300 -0.014 0.000 2.220 82 Y HA -0.012 4.541 4.550 0.005 0.000 0.291 82 Y C 2.196 178.092 175.900 -0.006 0.000 1.129 82 Y CA 1.239 59.333 58.100 -0.010 0.000 1.161 82 Y CB -0.263 38.183 38.460 -0.023 0.000 0.997 82 Y HN -0.057 nan 8.280 nan 0.000 0.522 83 R N 1.122 121.627 120.500 0.008 0.000 2.096 83 R HA -0.194 4.149 4.340 0.005 0.000 0.235 83 R C 2.180 178.519 176.300 0.066 0.000 1.127 83 R CA 1.674 57.692 56.100 -0.136 0.000 0.968 83 R CB -0.390 29.731 30.300 -0.298 0.000 0.861 83 R HN 0.575 nan 8.270 nan 0.000 0.440 84 E N 0.694 120.954 120.200 0.100 0.000 2.058 84 E HA -0.250 4.103 4.350 0.005 0.000 0.194 84 E C 1.990 178.681 176.600 0.151 0.000 0.997 84 E CA 1.552 58.034 56.400 0.137 0.000 0.801 84 E CB -0.100 29.660 29.700 0.099 0.000 0.746 84 E HN 0.203 nan 8.360 nan 0.000 0.450 85 K N 0.578 121.070 120.400 0.155 0.000 2.057 85 K HA -0.125 4.198 4.320 0.005 0.000 0.206 85 K C 2.267 178.959 176.600 0.152 0.000 1.050 85 K CA 1.280 57.660 56.287 0.156 0.000 0.935 85 K CB -0.183 32.437 32.500 0.200 0.000 0.715 85 K HN 0.236 nan 8.250 nan 0.000 0.439 86 I N 1.262 121.921 120.570 0.149 0.000 2.226 86 I HA -0.238 3.935 4.170 0.005 0.000 0.245 86 I C 2.544 178.774 176.117 0.188 0.000 1.100 86 I CA 1.239 62.619 61.300 0.133 0.000 1.374 86 I CB -0.229 37.807 38.000 0.060 0.000 1.057 86 I HN 0.381 nan 8.210 nan 0.000 0.413 87 E N 0.398 120.772 120.200 0.290 0.000 2.085 87 E HA -0.237 4.116 4.350 0.005 0.000 0.194 87 E C 2.053 178.694 176.600 0.069 0.000 0.994 87 E CA 1.967 58.487 56.400 0.199 0.000 0.801 87 E CB 0.081 29.987 29.700 0.344 0.000 0.743 87 E HN 0.398 nan 8.360 nan 0.000 0.453 88 T N 0.834 115.443 114.554 0.092 0.000 2.708 88 T HA -0.155 4.198 4.350 0.005 0.000 0.266 88 T C 1.496 176.222 174.700 0.043 0.000 1.037 88 T CA 1.465 63.599 62.100 0.057 0.000 1.146 88 T CB -0.209 68.698 68.868 0.065 0.000 0.865 88 T HN 0.291 nan 8.240 nan 0.000 0.435 89 E N 0.735 120.971 120.200 0.059 0.000 2.058 89 E HA -0.141 4.212 4.350 0.005 0.000 0.194 89 E C 2.228 178.851 176.600 0.038 0.000 0.997 89 E CA 1.021 57.452 56.400 0.051 0.000 0.801 89 E CB -0.349 29.389 29.700 0.064 0.000 0.746 89 E HN 0.264 nan 8.360 nan 0.000 0.450 90 L N 1.488 122.731 121.223 0.034 0.000 2.042 90 L HA -0.181 4.162 4.340 0.005 0.000 0.210 90 L C 2.380 179.246 176.870 -0.006 0.000 1.076 90 L CA 1.868 56.715 54.840 0.011 0.000 0.749 90 L CB -0.374 41.664 42.059 -0.035 0.000 0.893 90 L HN -0.099 nan 8.230 nan 0.000 0.432 91 R N -0.628 119.858 120.500 -0.023 0.000 2.090 91 R HA -0.118 4.225 4.340 0.005 0.000 0.228 91 R C 1.830 178.107 176.300 -0.037 0.000 1.110 91 R CA 1.498 57.575 56.100 -0.038 0.000 0.973 91 R CB -0.262 30.016 30.300 -0.037 0.000 0.869 91 R HN 0.422 nan 8.270 nan 0.000 0.440 92 D N 0.563 120.953 120.400 -0.016 0.000 2.218 92 D HA -0.145 4.498 4.640 0.005 0.000 0.204 92 D C 1.758 178.043 176.300 -0.026 0.000 0.976 92 D CA 0.880 54.869 54.000 -0.019 0.000 0.853 92 D CB -0.003 40.799 40.800 0.003 0.000 0.939 92 D HN 0.260 nan 8.370 nan 0.000 0.481 93 I N 0.788 121.353 120.570 -0.008 0.000 2.110 93 I HA -0.245 3.928 4.170 0.005 0.000 0.236 93 I C 2.573 178.609 176.117 -0.134 0.000 1.068 93 I CA 0.717 62.022 61.300 0.008 0.000 1.333 93 I CB -1.445 36.595 38.000 0.068 0.000 1.054 93 I HN 0.109 nan 8.210 nan 0.000 0.402 94 C N 1.452 120.670 119.300 -0.137 0.000 2.398 94 C HA -0.192 4.272 4.460 0.005 0.000 0.276 94 C C 2.697 177.492 174.990 -0.326 0.000 1.222 94 C CA 1.080 59.945 59.018 -0.255 0.000 1.746 94 C CB -1.546 26.157 27.740 -0.063 0.000 2.039 94 C HN 0.570 nan 8.230 nan 0.000 0.470 95 N N 0.797 119.364 118.700 -0.222 0.000 2.120 95 N HA -0.127 4.616 4.740 0.005 0.000 0.188 95 N C 1.266 176.646 175.510 -0.216 0.000 1.024 95 N CA 1.662 54.587 53.050 -0.209 0.000 0.852 95 N CB -0.733 37.676 38.487 -0.128 0.000 1.003 95 N HN 0.637 nan 8.380 nan 0.000 0.424 96 D N 0.084 120.367 120.400 -0.196 0.000 2.088 96 D HA -0.126 4.517 4.640 0.005 0.000 0.191 96 D C 1.903 177.999 176.300 -0.340 0.000 0.992 96 D CA 1.192 55.083 54.000 -0.181 0.000 0.831 96 D CB -0.067 40.691 40.800 -0.069 0.000 0.973 96 D HN 0.001 nan 8.370 nan 0.000 0.447 97 V N -0.124 119.425 119.914 -0.610 0.000 2.515 97 V HA -0.129 3.994 4.120 0.005 0.000 0.250 97 V C 2.119 177.895 176.094 -0.530 0.000 1.058 97 V CA 1.095 62.863 62.300 -0.887 0.000 1.064 97 V CB -0.332 30.586 31.823 -1.509 0.000 0.675 97 V HN 0.273 nan 8.190 nan 0.000 0.461 98 L N 0.268 121.225 121.223 -0.442 0.000 2.131 98 L HA -0.096 4.247 4.340 0.005 0.000 0.210 98 L C 2.755 179.513 176.870 -0.187 0.000 1.092 98 L CA 2.395 57.054 54.840 -0.301 0.000 0.759 98 L CB -1.122 40.696 42.059 -0.402 0.000 0.903 98 L HN 0.504 nan 8.230 nan 0.000 0.435 99 S N -1.171 114.422 115.700 -0.179 0.000 2.357 99 S HA -0.103 4.370 4.470 0.005 0.000 0.221 99 S C 1.921 176.509 174.600 -0.019 0.000 1.031 99 S CA 0.826 58.980 58.200 -0.078 0.000 0.982 99 S CB -0.079 63.080 63.200 -0.068 0.000 0.853 99 S HN 0.273 nan 8.310 nan 0.000 0.458 100 L N 1.358 122.507 121.223 -0.124 0.000 2.083 100 L HA 0.051 4.395 4.340 0.005 0.000 0.209 100 L C 2.274 179.098 176.870 -0.077 0.000 1.083 100 L CA 1.090 55.832 54.840 -0.163 0.000 0.752 100 L CB -1.779 40.085 42.059 -0.324 0.000 0.899 100 L HN 0.302 nan 8.230 nan 0.000 0.433 101 L N -0.054 121.091 121.223 -0.131 0.000 1.921 101 L HA -0.202 4.141 4.340 0.005 0.000 0.219 101 L C 2.597 179.435 176.870 -0.054 0.000 1.081 101 L CA 1.700 56.470 54.840 -0.117 0.000 0.771 101 L CB -0.877 41.134 42.059 -0.081 0.000 0.888 101 L HN 0.292 nan 8.230 nan 0.000 0.433 102 E N -0.948 119.243 120.200 -0.015 0.000 2.118 102 E HA -0.261 4.092 4.350 0.005 0.000 0.195 102 E C 1.876 178.481 176.600 0.009 0.000 0.992 102 E CA 1.356 57.761 56.400 0.008 0.000 0.804 102 E CB -0.030 29.686 29.700 0.027 0.000 0.741 102 E HN 0.216 nan 8.360 nan 0.000 0.458 103 K N -1.222 119.211 120.400 0.056 0.000 2.393 103 K HA 0.093 4.416 4.320 0.005 0.000 0.193 103 K C 0.442 177.013 176.600 -0.049 0.000 1.026 103 K CA 0.482 56.782 56.287 0.023 0.000 1.064 103 K CB 0.422 32.953 32.500 0.052 0.000 0.833 103 K HN 0.061 nan 8.250 nan 0.000 0.521 104 F N -2.629 117.254 119.950 -0.112 0.000 2.157 104 F HA 0.136 4.666 4.527 0.006 0.000 0.277 104 F C 1.086 176.782 175.800 -0.173 0.000 0.904 104 F CA -0.344 57.585 58.000 -0.119 0.000 1.121 104 F CB -0.127 38.803 39.000 -0.116 0.000 1.195 104 F HN -0.243 nan 8.300 nan 0.000 0.726 105 L N 1.443 122.643 121.223 -0.038 0.000 1.961 105 L HA -0.117 4.227 4.340 0.005 0.000 0.209 105 L C 2.532 179.173 176.870 -0.381 0.000 1.075 105 L CA 2.100 56.700 54.840 -0.400 0.000 0.749 105 L CB -1.268 40.364 42.059 -0.711 0.000 0.890 105 L HN 0.276 nan 8.230 nan 0.000 0.433 106 I N -1.375 119.065 120.570 -0.217 0.000 2.248 106 I HA -0.142 4.031 4.170 0.005 0.000 0.248 106 I C -0.680 175.439 176.117 0.004 0.000 1.107 106 I CA 1.179 62.459 61.300 -0.034 0.000 1.373 106 I CB -1.811 36.210 38.000 0.036 0.000 1.055 106 I HN 0.263 nan 8.210 nan 0.000 0.418 107 P HA 0.103 nan 4.420 nan 0.000 0.249 107 P C -0.720 176.575 177.300 -0.008 0.000 1.544 107 P CA 0.313 63.405 63.100 -0.013 0.000 0.932 107 P CB -0.316 31.363 31.700 -0.035 0.000 1.524 108 N N 0.344 119.045 118.700 0.002 0.000 2.653 108 N HA 0.447 5.190 4.740 0.005 0.000 0.261 108 N C -1.358 174.200 175.510 0.080 0.000 1.216 108 N CA 0.042 53.105 53.050 0.021 0.000 0.784 108 N CB 1.965 40.454 38.487 0.004 0.000 1.327 108 N HN 0.026 nan 8.380 nan 0.000 0.539 113 E N 1.535 121.739 120.200 0.007 0.000 2.152 113 E HA -0.058 4.295 4.350 0.005 0.000 0.192 113 E C 1.672 178.267 176.600 -0.008 0.000 0.983 113 E CA 1.771 58.178 56.400 0.011 0.000 0.818 113 E CB -0.395 29.311 29.700 0.011 0.000 0.758 113 E HN 0.525 nan 8.360 nan 0.000 0.467 114 S N 1.688 117.348 115.700 -0.067 0.000 2.420 114 S HA -0.210 4.263 4.470 0.005 0.000 0.237 114 S C 1.737 176.253 174.600 -0.139 0.000 1.023 114 S CA 1.455 59.517 58.200 -0.229 0.000 0.991 114 S CB -0.323 62.783 63.200 -0.157 0.000 0.792 114 S HN 0.277 nan 8.310 nan 0.000 0.488 115 K N 0.617 121.047 120.400 0.050 0.000 2.288 115 K HA 0.137 4.461 4.320 0.005 0.000 0.201 115 K C 2.118 178.795 176.600 0.129 0.000 1.048 115 K CA 0.941 57.311 56.287 0.138 0.000 0.956 115 K CB -0.258 32.305 32.500 0.105 0.000 0.746 115 K HN 0.347 nan 8.250 nan 0.000 0.461 116 V N 0.465 120.436 119.914 0.097 0.000 2.725 116 V HA -0.097 4.026 4.120 0.005 0.000 0.247 116 V C 1.733 177.900 176.094 0.122 0.000 1.058 116 V CA 0.746 63.108 62.300 0.102 0.000 1.080 116 V CB -0.336 31.539 31.823 0.086 0.000 0.713 116 V HN 0.208 nan 8.190 nan 0.000 0.465 117 F N 0.975 120.868 119.950 -0.095 0.000 2.051 117 F HA -0.144 4.386 4.527 0.004 0.000 0.296 117 F C 2.142 177.900 175.800 -0.069 0.000 1.122 117 F CA 2.331 60.239 58.000 -0.152 0.000 1.201 117 F CB -0.831 37.941 39.000 -0.381 0.000 0.978 117 F HN 0.304 nan 8.300 nan 0.000 0.472 118 Y N 0.170 120.782 120.300 0.520 0.000 2.145 118 Y HA -0.169 4.384 4.550 0.006 0.000 0.286 118 Y C 2.282 178.266 175.900 0.139 0.000 1.145 118 Y CA 1.181 59.476 58.100 0.326 0.000 1.148 118 Y CB -1.383 37.186 38.460 0.181 0.000 0.981 118 Y HN 0.057 nan 8.280 nan 0.000 0.507 119 L N 0.190 121.556 121.223 0.239 0.000 2.362 119 L HA -0.124 4.220 4.340 0.005 0.000 0.219 119 L C 2.298 179.159 176.870 -0.014 0.000 1.134 119 L CA 1.405 56.294 54.840 0.081 0.000 0.807 119 L CB -0.782 41.307 42.059 0.049 0.000 0.927 119 L HN 0.164 nan 8.230 nan 0.000 0.447 120 K N -0.494 119.927 120.400 0.034 0.000 2.067 120 K HA -0.124 4.199 4.320 0.005 0.000 0.203 120 K C 2.194 178.738 176.600 -0.093 0.000 1.048 120 K CA 0.944 57.236 56.287 0.009 0.000 0.954 120 K CB -0.086 32.430 32.500 0.027 0.000 0.737 120 K HN 0.141 nan 8.250 nan 0.000 0.444 121 M N 1.326 120.908 119.600 -0.031 0.000 2.144 121 M HA -0.221 4.262 4.480 0.005 0.000 0.260 121 M C 2.174 178.480 176.300 0.011 0.000 1.067 121 M CA 1.700 56.996 55.300 -0.006 0.000 1.095 121 M CB -0.015 32.717 32.600 0.220 0.000 1.365 121 M HN 0.076 nan 8.290 nan 0.000 0.406 122 K N -0.687 119.728 120.400 0.025 0.000 2.057 122 K HA -0.101 4.222 4.320 0.005 0.000 0.206 122 K C 1.839 178.404 176.600 -0.058 0.000 1.050 122 K CA 1.474 57.792 56.287 0.052 0.000 0.935 122 K CB -0.342 32.197 32.500 0.066 0.000 0.715 122 K HN 0.483 nan 8.250 nan 0.000 0.439 123 G N 1.137 109.685 108.800 -0.419 0.000 2.402 123 G HA2 -0.237 3.726 3.960 0.005 0.000 0.216 123 G HA3 -0.237 3.726 3.960 0.005 0.000 0.216 123 G C 1.036 175.442 174.900 -0.824 0.000 1.162 123 G CA 0.933 45.441 45.100 -0.986 0.000 0.777 123 G HN 0.310 nan 8.290 nan 0.000 0.539 124 D N 0.239 120.260 120.400 -0.632 0.000 2.092 124 D HA -0.133 4.511 4.640 0.005 0.000 0.193 124 D C 2.138 177.780 176.300 -1.097 0.000 0.994 124 D CA 1.044 54.620 54.000 -0.706 0.000 0.828 124 D CB -0.374 39.985 40.800 -0.736 0.000 0.963 124 D HN 0.385 nan 8.370 nan 0.000 0.450 125 Y N -0.420 119.542 120.300 -0.563 0.000 2.293 125 Y HA -0.141 4.412 4.550 0.005 0.000 0.291 125 Y C 2.232 177.957 175.900 -0.293 0.000 1.137 125 Y CA 0.581 58.417 58.100 -0.439 0.000 1.202 125 Y CB -0.657 37.623 38.460 -0.300 0.000 0.990 125 Y HN 0.082 nan 8.280 nan 0.000 0.537 126 Y N -0.429 119.769 120.300 -0.171 0.000 2.373 126 Y HA -0.154 4.399 4.550 0.005 0.000 0.293 126 Y C 2.632 178.478 175.900 -0.091 0.000 1.129 126 Y CA 1.281 59.309 58.100 -0.119 0.000 1.226 126 Y CB -0.250 38.112 38.460 -0.163 0.000 1.000 126 Y HN -0.017 nan 8.280 nan 0.000 0.549 127 R N -0.789 119.708 120.500 -0.006 0.000 2.075 127 R HA -0.190 4.153 4.340 0.005 0.000 0.232 127 R C 1.485 177.892 176.300 0.178 0.000 1.126 127 R CA 1.677 57.826 56.100 0.081 0.000 0.963 127 R CB -0.425 29.919 30.300 0.073 0.000 0.858 127 R HN 0.241 nan 8.270 nan 0.000 0.435 128 Y N -0.091 120.205 120.300 -0.007 0.000 2.373 128 Y HA -0.052 4.501 4.550 0.005 0.000 0.293 128 Y C 1.830 177.664 175.900 -0.110 0.000 1.129 128 Y CA 0.212 58.276 58.100 -0.061 0.000 1.226 128 Y CB -0.390 38.053 38.460 -0.028 0.000 1.000 128 Y HN 0.108 nan 8.280 nan 0.000 0.549 129 L N -0.519 120.754 121.223 0.082 0.000 2.270 129 L HA 0.104 4.447 4.340 0.005 0.000 0.210 129 L C 2.309 179.171 176.870 -0.013 0.000 1.104 129 L CA 1.258 56.094 54.840 -0.006 0.000 0.804 129 L CB -0.887 41.159 42.059 -0.023 0.000 0.937 129 L HN 0.092 nan 8.230 nan 0.000 0.450 130 A N -1.162 121.678 122.820 0.034 0.000 2.016 130 A HA -0.113 4.211 4.320 0.005 0.000 0.217 130 A C 2.114 179.684 177.584 -0.024 0.000 1.162 130 A CA 1.014 53.067 52.037 0.026 0.000 0.662 130 A CB -0.300 18.741 19.000 0.068 0.000 0.812 130 A HN 0.470 nan 8.150 nan 0.000 0.450 131 E N -0.635 119.533 120.200 -0.052 0.000 2.150 131 E HA -0.071 4.282 4.350 0.005 0.000 0.193 131 E C 1.468 177.917 176.600 -0.252 0.000 0.985 131 E CA 1.137 57.468 56.400 -0.115 0.000 0.814 131 E CB -0.046 29.567 29.700 -0.145 0.000 0.752 131 E HN 0.346 nan 8.360 nan 0.000 0.466 132 V N 0.649 120.358 119.914 -0.342 0.000 3.590 132 V HA 0.152 4.275 4.120 0.005 0.000 0.265 132 V C 0.741 176.749 176.094 -0.143 0.000 1.239 132 V CA 0.331 62.367 62.300 -0.439 0.000 1.117 132 V CB 0.118 31.575 31.823 -0.609 0.000 0.818 132 V HN 0.180 nan 8.190 nan 0.000 0.451 133 A N -0.508 122.270 122.820 -0.070 0.000 2.280 133 A HA 0.766 5.089 4.320 0.005 0.000 0.268 133 A C 0.930 178.526 177.584 0.020 0.000 1.111 133 A CA 0.666 52.696 52.037 -0.012 0.000 0.814 133 A CB 0.805 19.807 19.000 0.003 0.000 1.093 133 A HN 0.421 nan 8.150 nan 0.000 0.498 134 A N -0.186 122.651 122.820 0.030 0.000 1.807 134 A HA 0.607 4.930 4.320 0.005 0.000 0.178 134 A C 1.507 179.110 177.584 0.031 0.000 2.008 134 A CA 0.967 53.028 52.037 0.039 0.000 1.178 134 A CB -0.869 18.162 19.000 0.051 0.000 0.966 134 A HN 1.551 nan 8.150 nan 0.000 0.653 135 G N -0.573 108.243 108.800 0.028 0.000 2.522 135 G HA2 0.111 4.074 3.960 0.005 0.000 0.223 135 G HA3 0.111 4.074 3.960 0.005 0.000 0.223 135 G C 0.599 175.511 174.900 0.021 0.000 1.565 135 G CA 0.679 45.793 45.100 0.024 0.000 1.053 135 G HN 0.377 nan 8.290 nan 0.000 0.547 136 D N -0.469 119.942 120.400 0.019 0.000 2.265 136 D HA -0.114 4.529 4.640 0.005 0.000 0.208 136 D C 1.760 178.071 176.300 0.020 0.000 0.977 136 D CA 1.073 55.084 54.000 0.018 0.000 0.871 136 D CB -0.093 40.717 40.800 0.015 0.000 0.925 136 D HN 0.296 nan 8.370 nan 0.000 0.485 137 D N 0.329 120.742 120.400 0.021 0.000 2.123 137 D HA -0.164 4.479 4.640 0.005 0.000 0.196 137 D C 2.022 178.339 176.300 0.028 0.000 0.992 137 D CA 0.981 54.995 54.000 0.025 0.000 0.833 137 D CB -0.041 40.773 40.800 0.023 0.000 0.954 137 D HN 0.184 nan 8.370 nan 0.000 0.455 138 K N 0.706 121.121 120.400 0.025 0.000 2.044 138 K HA -0.219 4.104 4.320 0.005 0.000 0.210 138 K C 1.841 178.457 176.600 0.027 0.000 1.049 138 K CA 1.172 57.474 56.287 0.024 0.000 0.927 138 K CB 0.188 32.699 32.500 0.020 0.000 0.713 138 K HN -0.087 nan 8.250 nan 0.000 0.443 139 K N -0.169 120.245 120.400 0.023 0.000 1.977 139 K HA -0.145 4.178 4.320 0.005 0.000 0.218 139 K C 2.237 178.851 176.600 0.024 0.000 1.051 139 K CA 1.857 58.158 56.287 0.023 0.000 0.953 139 K CB -0.980 31.531 32.500 0.019 0.000 0.727 139 K HN 0.420 nan 8.250 nan 0.000 0.445 140 G N 1.519 110.331 108.800 0.021 0.000 2.475 140 G HA2 -0.235 3.729 3.960 0.005 0.000 0.220 140 G HA3 -0.235 3.729 3.960 0.005 0.000 0.220 140 G C 1.645 176.553 174.900 0.013 0.000 1.125 140 G CA 0.910 46.017 45.100 0.012 0.000 0.755 140 G HN 0.266 nan 8.290 nan 0.000 0.565 141 I N -0.194 120.406 120.570 0.051 0.000 2.353 141 I HA -0.066 4.107 4.170 0.005 0.000 0.248 141 I C 2.616 178.776 176.117 0.072 0.000 1.119 141 I CA 0.241 61.604 61.300 0.105 0.000 1.417 141 I CB -0.185 37.892 38.000 0.128 0.000 1.078 141 I HN 0.088 nan 8.210 nan 0.000 0.421 142 V N 1.186 121.139 119.914 0.064 0.000 2.453 142 V HA -0.285 3.839 4.120 0.005 0.000 0.247 142 V C 2.101 178.267 176.094 0.120 0.000 1.048 142 V CA 2.489 64.853 62.300 0.107 0.000 1.049 142 V CB -0.230 31.631 31.823 0.063 0.000 0.672 142 V HN 0.468 nan 8.190 nan 0.000 0.457 143 D N -1.273 119.149 120.400 0.037 0.000 2.149 143 D HA -0.180 4.463 4.640 0.005 0.000 0.201 143 D C 2.150 178.371 176.300 -0.132 0.000 0.972 143 D CA 1.028 55.025 54.000 -0.005 0.000 0.835 143 D CB -0.091 40.702 40.800 -0.012 0.000 0.966 143 D HN 0.330 nan 8.370 nan 0.000 0.476 144 Q N -0.076 119.591 119.800 -0.222 0.000 2.170 144 Q HA -0.096 4.247 4.340 0.005 0.000 0.203 144 Q C 2.111 177.725 176.000 -0.644 0.000 0.976 144 Q CA 0.822 56.321 55.803 -0.507 0.000 0.858 144 Q CB -0.370 27.903 28.738 -0.774 0.000 0.907 144 Q HN 0.263 nan 8.270 nan 0.000 0.433 145 S N 0.165 115.612 115.700 -0.422 0.000 2.371 145 S HA -0.164 4.310 4.470 0.005 0.000 0.224 145 S C 1.846 176.054 174.600 -0.654 0.000 1.029 145 S CA 1.301 59.226 58.200 -0.459 0.000 0.978 145 S CB 0.077 63.220 63.200 -0.095 0.000 0.833 145 S HN 0.420 nan 8.310 nan 0.000 0.466 146 Q N 1.052 120.525 119.800 -0.546 0.000 1.948 146 Q HA -0.236 4.107 4.340 0.005 0.000 0.205 146 Q C 2.224 177.922 176.000 -0.504 0.000 0.992 146 Q CA 2.217 57.614 55.803 -0.675 0.000 0.849 146 Q CB -0.467 28.105 28.738 -0.277 0.000 0.918 146 Q HN 0.785 nan 8.270 nan 0.000 0.421 147 Q N -0.715 118.892 119.800 -0.322 0.000 2.449 147 Q HA -0.176 4.167 4.340 0.005 0.000 0.214 147 Q C 1.605 177.441 176.000 -0.273 0.000 0.986 147 Q CA 1.175 56.835 55.803 -0.239 0.000 0.893 147 Q CB -0.250 28.384 28.738 -0.174 0.000 0.940 147 Q HN 0.423 nan 8.270 nan 0.000 0.477 148 A N 0.452 123.031 122.820 -0.402 0.000 1.871 148 A HA -0.018 4.305 4.320 0.005 0.000 0.211 148 A C 1.535 178.894 177.584 -0.374 0.000 1.207 148 A CA 0.463 52.274 52.037 -0.376 0.000 0.620 148 A CB -0.592 18.125 19.000 -0.472 0.000 0.860 148 A HN 0.311 nan 8.150 nan 0.000 0.450 149 Y N 0.191 120.116 120.300 -0.625 0.000 2.145 149 Y HA -0.218 4.335 4.550 0.005 0.000 0.286 149 Y C 2.673 178.080 175.900 -0.822 0.000 1.145 149 Y CA 1.678 59.252 58.100 -0.876 0.000 1.148 149 Y CB -0.765 36.673 38.460 -1.703 0.000 0.981 149 Y HN 0.469 nan 8.280 nan 0.000 0.507 150 Q N 0.004 119.405 119.800 -0.664 0.000 2.170 150 Q HA -0.208 4.135 4.340 0.005 0.000 0.203 150 Q C 2.061 178.157 176.000 0.160 0.000 0.976 150 Q CA 1.625 57.355 55.803 -0.122 0.000 0.858 150 Q CB -0.019 28.689 28.738 -0.051 0.000 0.907 150 Q HN 0.547 nan 8.270 nan 0.000 0.433 151 E N -0.640 119.561 120.200 0.000 0.000 2.016 151 E HA -0.159 4.194 4.350 0.005 0.000 0.190 151 E C 1.897 178.537 176.600 0.066 0.000 0.985 151 E CA 0.806 57.224 56.400 0.030 0.000 0.802 151 E CB -0.133 29.552 29.700 -0.025 0.000 0.762 151 E HN 0.451 nan 8.360 nan 0.000 0.448 152 A N 0.846 123.697 122.820 0.052 0.000 1.978 152 A HA -0.216 4.107 4.320 0.005 0.000 0.220 152 A C 1.961 179.639 177.584 0.156 0.000 1.170 152 A CA 1.337 53.427 52.037 0.088 0.000 0.636 152 A CB -0.801 18.248 19.000 0.082 0.000 0.810 152 A HN 0.440 nan 8.150 nan 0.000 0.448 153 F N 0.772 120.738 119.950 0.026 0.000 2.186 153 F HA -0.098 4.432 4.527 0.005 0.000 0.299 153 F C 1.938 177.795 175.800 0.095 0.000 1.090 153 F CA 2.093 60.162 58.000 0.114 0.000 1.307 153 F CB -0.208 38.931 39.000 0.232 0.000 1.019 153 F HN 0.328 nan 8.300 nan 0.000 0.489 154 E N 0.201 120.408 120.200 0.011 0.000 2.299 154 E HA -0.025 4.329 4.350 0.005 0.000 0.193 154 E C 2.201 178.756 176.600 -0.074 0.000 0.998 154 E CA 0.821 57.149 56.400 -0.121 0.000 0.851 154 E CB -0.051 29.645 29.700 -0.008 0.000 0.795 154 E HN 0.501 nan 8.360 nan 0.000 0.492 155 I N 0.211 120.772 120.570 -0.016 0.000 2.617 155 I HA -0.177 3.996 4.170 0.005 0.000 0.256 155 I C 2.108 178.216 176.117 -0.014 0.000 1.167 155 I CA 0.297 61.594 61.300 -0.004 0.000 1.469 155 I CB -0.008 38.007 38.000 0.025 0.000 1.098 155 I HN 0.016 nan 8.210 nan 0.000 0.436 156 S N 0.488 116.177 115.700 -0.018 0.000 2.368 156 S HA -0.228 4.246 4.470 0.005 0.000 0.226 156 S C 1.450 176.027 174.600 -0.038 0.000 1.044 156 S CA 1.298 59.491 58.200 -0.013 0.000 1.062 156 S CB -0.255 62.945 63.200 0.000 0.000 0.931 156 S HN 0.273 nan 8.310 nan 0.000 0.440 157 K N 1.774 122.121 120.400 -0.088 0.000 2.199 157 K HA 0.064 4.387 4.320 0.005 0.000 0.226 157 K C 0.476 177.047 176.600 -0.048 0.000 1.237 157 K CA 0.362 56.601 56.287 -0.079 0.000 1.170 157 K CB -0.117 32.308 32.500 -0.125 0.000 1.418 157 K HN 0.290 nan 8.250 nan 0.000 0.255 158 K N 0.637 121.021 120.400 -0.026 0.000 2.889 158 K HA 0.026 4.349 4.320 0.005 0.000 0.271 158 K C 0.189 176.785 176.600 -0.005 0.000 2.413 158 K CA -0.351 55.928 56.287 -0.015 0.000 1.326 158 K CB 0.319 32.813 32.500 -0.010 0.000 2.681 158 K HN 0.152 nan 8.250 nan 0.000 0.360 159 E N 0.913 121.114 120.200 0.001 0.000 2.651 159 E HA 0.290 4.643 4.350 0.005 0.000 0.208 159 E C -0.490 176.115 176.600 0.010 0.000 0.997 159 E CA -0.190 56.214 56.400 0.005 0.000 1.020 159 E CB 0.573 30.277 29.700 0.008 0.000 1.052 159 E HN 0.227 nan 8.360 nan 0.000 0.465 167 R N 0.954 121.494 120.500 0.067 0.000 2.062 167 R HA -0.062 4.281 4.340 0.005 0.000 0.229 167 R C 2.064 178.428 176.300 0.106 0.000 1.128 167 R CA 1.839 57.994 56.100 0.091 0.000 0.960 167 R CB -0.126 30.220 30.300 0.077 0.000 0.855 167 R HN 0.419 nan 8.270 nan 0.000 0.432 168 L N 0.809 122.082 121.223 0.084 0.000 2.141 168 L HA 0.043 4.387 4.340 0.005 0.000 0.209 168 L C 2.131 179.046 176.870 0.075 0.000 1.094 168 L CA 2.033 56.925 54.840 0.087 0.000 0.763 168 L CB -1.125 40.976 42.059 0.071 0.000 0.908 168 L HN 0.356 nan 8.230 nan 0.000 0.437 169 G N -0.508 108.325 108.800 0.055 0.000 2.433 169 G HA2 -0.299 3.665 3.960 0.005 0.000 0.216 169 G HA3 -0.299 3.665 3.960 0.005 0.000 0.216 169 G C 1.609 176.542 174.900 0.054 0.000 1.186 169 G CA 0.950 46.071 45.100 0.035 0.000 0.779 169 G HN 0.413 nan 8.290 nan 0.000 0.543 170 L N 1.512 122.783 121.223 0.080 0.000 2.012 170 L HA 0.069 4.412 4.340 0.005 0.000 0.210 170 L C 3.062 180.015 176.870 0.138 0.000 1.073 170 L CA 2.337 57.247 54.840 0.117 0.000 0.748 170 L CB -0.834 41.330 42.059 0.175 0.000 0.891 170 L HN 0.255 nan 8.230 nan 0.000 0.431 171 A N -0.240 122.679 122.820 0.166 0.000 1.884 171 A HA -0.279 4.044 4.320 0.005 0.000 0.219 171 A C 2.291 179.940 177.584 0.108 0.000 1.197 171 A CA 2.376 54.511 52.037 0.163 0.000 0.637 171 A CB -1.299 17.797 19.000 0.161 0.000 0.827 171 A HN 0.584 nan 8.150 nan 0.000 0.450 172 L N 0.342 121.621 121.223 0.093 0.000 1.970 172 L HA -0.221 4.122 4.340 0.005 0.000 0.212 172 L C 2.042 178.977 176.870 0.108 0.000 1.071 172 L CA 2.619 57.517 54.840 0.096 0.000 0.751 172 L CB -0.903 41.191 42.059 0.058 0.000 0.889 172 L HN 0.408 nan 8.230 nan 0.000 0.432 173 N N -0.618 118.117 118.700 0.058 0.000 2.013 173 N HA -0.248 4.496 4.740 0.005 0.000 0.195 173 N C 1.906 177.329 175.510 -0.145 0.000 1.051 173 N CA 1.841 54.893 53.050 0.003 0.000 0.851 173 N CB -0.699 37.789 38.487 0.002 0.000 1.044 173 N HN 0.425 nan 8.380 nan 0.000 0.422 174 F N 2.160 121.747 119.950 -0.604 0.000 2.147 174 F HA -0.183 4.346 4.527 0.005 0.000 0.301 174 F C 2.677 178.325 175.800 -0.253 0.000 1.084 174 F CA 1.126 58.591 58.000 -0.892 0.000 1.268 174 F CB -1.050 37.549 39.000 -0.668 0.000 1.009 174 F HN -0.042 nan 8.300 nan 0.000 0.486 175 S N -0.556 115.122 115.700 -0.038 0.000 2.348 175 S HA -0.150 4.323 4.470 0.005 0.000 0.221 175 S C 2.200 176.822 174.600 0.036 0.000 1.033 175 S CA 1.377 59.588 58.200 0.019 0.000 1.010 175 S CB -0.855 62.421 63.200 0.126 0.000 0.891 175 S HN 0.228 nan 8.310 nan 0.000 0.442 176 V N 1.829 121.802 119.914 0.098 0.000 3.078 176 V HA -0.020 4.103 4.120 0.005 0.000 0.265 176 V C 1.683 177.805 176.094 0.047 0.000 1.122 176 V CA 1.555 63.907 62.300 0.087 0.000 1.141 176 V CB -0.872 31.104 31.823 0.255 0.000 0.735 176 V HN 0.688 nan 8.190 nan 0.000 0.498 177 F N 0.699 120.585 119.950 -0.106 0.000 2.134 177 F HA -0.095 4.435 4.527 0.005 0.000 0.299 177 F C 0.862 176.575 175.800 -0.146 0.000 1.097 177 F CA 1.022 58.953 58.000 -0.115 0.000 1.264 177 F CB -0.331 38.553 39.000 -0.194 0.000 1.001 177 F HN 0.252 nan 8.300 nan 0.000 0.479 178 Y N 1.620 121.800 120.300 -0.201 0.000 2.616 178 Y HA 0.380 4.933 4.550 0.005 0.000 0.350 178 Y C -0.649 175.083 175.900 -0.279 0.000 1.119 178 Y CA 0.221 58.131 58.100 -0.316 0.000 1.467 178 Y CB -1.002 37.329 38.460 -0.215 0.000 1.287 178 Y HN 0.250 nan 8.280 nan 0.000 0.504 189 C N 0.566 119.917 119.300 0.084 0.000 2.399 189 C HA 0.014 4.477 4.460 0.005 0.000 0.296 189 C C 2.527 177.613 174.990 0.159 0.000 1.415 189 C CA 1.356 60.601 59.018 0.379 0.000 1.798 189 C CB -2.401 25.575 27.740 0.393 0.000 1.802 189 C HN 1.022 nan 8.230 nan 0.000 0.549 190 S N 1.955 117.672 115.700 0.029 0.000 2.338 190 S HA -0.116 4.357 4.470 0.005 0.000 0.218 190 S C 1.658 176.265 174.600 0.011 0.000 1.032 190 S CA 1.155 59.349 58.200 -0.010 0.000 0.999 190 S CB -0.741 62.404 63.200 -0.092 0.000 0.905 190 S HN 0.455 nan 8.310 nan 0.000 0.439 191 L N 2.121 123.322 121.223 -0.037 0.000 2.201 191 L HA 0.234 4.577 4.340 0.005 0.000 0.212 191 L C 2.491 179.408 176.870 0.079 0.000 1.105 191 L CA 1.211 56.039 54.840 -0.020 0.000 0.775 191 L CB -1.487 40.471 42.059 -0.169 0.000 0.913 191 L HN 0.396 nan 8.230 nan 0.000 0.440 192 A N -0.933 121.972 122.820 0.142 0.000 1.897 192 A HA -0.185 4.139 4.320 0.005 0.000 0.215 192 A C 2.433 180.165 177.584 0.246 0.000 1.181 192 A CA 1.528 53.682 52.037 0.195 0.000 0.620 192 A CB -0.403 18.759 19.000 0.270 0.000 0.821 192 A HN 0.408 nan 8.150 nan 0.000 0.443 193 K N -0.736 119.812 120.400 0.247 0.000 1.985 193 K HA -0.131 4.192 4.320 0.005 0.000 0.210 193 K C 2.099 178.807 176.600 0.180 0.000 1.047 193 K CA 1.897 58.366 56.287 0.304 0.000 0.932 193 K CB -0.481 32.113 32.500 0.157 0.000 0.716 193 K HN 0.396 nan 8.250 nan 0.000 0.439 194 T N 1.170 115.786 114.554 0.103 0.000 2.653 194 T HA -0.258 4.095 4.350 0.005 0.000 0.268 194 T C 1.846 176.605 174.700 0.098 0.000 1.035 194 T CA 1.728 63.867 62.100 0.066 0.000 1.154 194 T CB -0.504 68.403 68.868 0.065 0.000 0.862 194 T HN 0.473 nan 8.240 nan 0.000 0.441 195 A N 1.202 124.112 122.820 0.150 0.000 1.892 195 A HA -0.121 4.202 4.320 0.005 0.000 0.218 195 A C 2.040 179.745 177.584 0.202 0.000 1.188 195 A CA 2.068 54.206 52.037 0.169 0.000 0.631 195 A CB -0.942 18.163 19.000 0.175 0.000 0.822 195 A HN 0.608 nan 8.150 nan 0.000 0.447 196 F N 0.721 120.690 119.950 0.032 0.000 2.615 196 F HA 0.054 4.584 4.527 0.005 0.000 0.297 196 F C 1.508 177.316 175.800 0.012 0.000 1.124 196 F CA 1.184 59.195 58.000 0.019 0.000 1.451 196 F CB -0.123 38.883 39.000 0.011 0.000 1.103 196 F HN 0.308 nan 8.300 nan 0.000 0.569 197 D N 0.753 121.064 120.400 -0.149 0.000 2.091 197 D HA -0.180 4.463 4.640 0.005 0.000 0.199 197 D C 1.704 177.939 176.300 -0.109 0.000 0.980 197 D CA 1.847 55.707 54.000 -0.234 0.000 0.831 197 D CB -0.286 40.433 40.800 -0.135 0.000 0.987 197 D HN 0.544 nan 8.370 nan 0.000 0.460 198 E N -0.094 120.088 120.200 -0.030 0.000 2.347 198 E HA 0.011 4.365 4.350 0.005 0.000 0.196 198 E C 1.886 178.495 176.600 0.014 0.000 1.008 198 E CA 0.683 57.080 56.400 -0.005 0.000 0.852 198 E CB -0.001 29.708 29.700 0.015 0.000 0.783 198 E HN 0.343 nan 8.360 nan 0.000 0.505 199 A N 0.825 123.669 122.820 0.041 0.000 2.072 199 A HA -0.008 4.315 4.320 0.005 0.000 0.216 199 A C 2.033 179.647 177.584 0.051 0.000 1.156 199 A CA 0.418 52.498 52.037 0.071 0.000 0.701 199 A CB -0.216 18.869 19.000 0.140 0.000 0.816 199 A HN 0.117 nan 8.150 nan 0.000 0.458 200 I N -0.329 120.243 120.570 0.003 0.000 2.617 200 I HA -0.116 4.058 4.170 0.005 0.000 0.256 200 I C 2.338 178.446 176.117 -0.015 0.000 1.167 200 I CA 0.821 62.113 61.300 -0.014 0.000 1.469 200 I CB -0.091 37.853 38.000 -0.093 0.000 1.098 200 I HN 0.287 nan 8.210 nan 0.000 0.436 201 A N 0.283 123.090 122.820 -0.021 0.000 2.265 201 A HA -0.095 4.228 4.320 0.005 0.000 0.213 201 A C 1.952 179.535 177.584 -0.002 0.000 1.255 201 A CA 0.687 52.715 52.037 -0.015 0.000 0.862 201 A CB -0.687 18.302 19.000 -0.020 0.000 0.852 201 A HN 0.522 nan 8.150 nan 0.000 0.484 202 E N -0.614 119.590 120.200 0.008 0.000 2.447 202 E HA 0.171 4.525 4.350 0.005 0.000 0.204 202 E C 0.411 177.020 176.600 0.015 0.000 0.977 202 E CA -0.278 56.131 56.400 0.015 0.000 0.950 202 E CB 0.053 29.768 29.700 0.026 0.000 0.975 202 E HN 0.630 nan 8.360 nan 0.000 0.496 217 I N 0.576 121.134 120.570 -0.019 0.000 2.053 217 I HA -0.374 3.799 4.170 0.005 0.000 0.236 217 I C 2.375 178.464 176.117 -0.047 0.000 1.038 217 I CA 2.573 63.861 61.300 -0.019 0.000 1.304 217 I CB -0.575 37.428 38.000 0.005 0.000 1.023 217 I HN 0.348 nan 8.210 nan 0.000 0.395 218 M N -0.374 119.206 119.600 -0.033 0.000 2.149 218 M HA -0.228 4.255 4.480 0.005 0.000 0.261 218 M C 2.476 178.658 176.300 -0.197 0.000 1.064 218 M CA 1.656 56.923 55.300 -0.054 0.000 1.102 218 M CB -0.500 32.125 32.600 0.041 0.000 1.369 218 M HN 0.396 nan 8.290 nan 0.000 0.408 219 Q N 0.611 120.323 119.800 -0.148 0.000 2.062 219 Q HA -0.129 4.214 4.340 0.005 0.000 0.196 219 Q C 2.047 177.902 176.000 -0.241 0.000 0.967 219 Q CA 1.214 56.902 55.803 -0.193 0.000 0.832 219 Q CB -0.064 28.611 28.738 -0.105 0.000 0.899 219 Q HN 0.365 nan 8.270 nan 0.000 0.442 220 L N 1.293 122.414 121.223 -0.170 0.000 2.089 220 L HA -0.249 4.094 4.340 0.005 0.000 0.213 220 L C 2.391 179.128 176.870 -0.222 0.000 1.079 220 L CA 1.668 56.413 54.840 -0.158 0.000 0.758 220 L CB -0.846 41.158 42.059 -0.091 0.000 0.891 220 L HN 0.372 nan 8.230 nan 0.000 0.433 221 L N -3.348 117.715 121.223 -0.268 0.000 2.341 221 L HA 0.029 4.372 4.340 0.005 0.000 0.214 221 L C 2.624 179.193 176.870 -0.502 0.000 1.115 221 L CA 0.759 55.417 54.840 -0.304 0.000 0.820 221 L CB -0.739 41.226 42.059 -0.157 0.000 0.944 221 L HN 0.175 nan 8.230 nan 0.000 0.452 222 R N 1.249 121.302 120.500 -0.745 0.000 2.066 222 R HA -0.232 4.111 4.340 0.005 0.000 0.232 222 R C 1.863 177.923 176.300 -0.401 0.000 1.131 222 R CA 2.248 57.851 56.100 -0.828 0.000 0.955 222 R CB -0.747 29.076 30.300 -0.796 0.000 0.851 222 R HN 0.458 nan 8.270 nan 0.000 0.432 223 D N 0.719 120.913 120.400 -0.343 0.000 2.117 223 D HA -0.165 4.478 4.640 0.005 0.000 0.197 223 D C 1.450 177.550 176.300 -0.333 0.000 0.987 223 D CA 1.084 54.928 54.000 -0.260 0.000 0.829 223 D CB -0.511 40.164 40.800 -0.208 0.000 0.961 223 D HN 0.262 nan 8.370 nan 0.000 0.460 224 N N -0.329 118.110 118.700 -0.433 0.000 2.453 224 N HA -0.104 4.639 4.740 0.005 0.000 0.183 224 N C 1.328 176.229 175.510 -1.015 0.000 1.041 224 N CA 0.208 52.836 53.050 -0.703 0.000 0.900 224 N CB 0.098 38.151 38.487 -0.723 0.000 0.961 224 N HN 0.203 nan 8.380 nan 0.000 0.443 225 L N 0.454 121.304 121.223 -0.621 0.000 2.492 225 L HA 0.033 4.377 4.340 0.005 0.000 0.223 225 L C 2.072 178.785 176.870 -0.262 0.000 1.132 225 L CA 1.102 55.700 54.840 -0.404 0.000 0.850 225 L CB -0.855 41.108 42.059 -0.160 0.000 0.966 225 L HN 0.005 nan 8.230 nan 0.000 0.454 226 T N -0.522 113.874 114.554 -0.265 0.000 2.951 226 T HA -0.018 4.335 4.350 0.005 0.000 0.268 226 T C 1.839 176.440 174.700 -0.164 0.000 1.073 226 T CA 0.877 62.879 62.100 -0.163 0.000 1.134 226 T CB 0.033 68.818 68.868 -0.138 0.000 0.884 226 T HN 0.203 nan 8.240 nan 0.000 0.479 227 L N -0.632 120.421 121.223 -0.283 0.000 2.056 227 L HA 0.250 4.593 4.340 0.005 0.000 0.202 227 L C 1.584 178.395 176.870 -0.099 0.000 1.086 227 L CA 0.389 55.102 54.840 -0.212 0.000 0.758 227 L CB -0.508 41.355 42.059 -0.325 0.000 0.912 227 L HN 0.364 nan 8.230 nan 0.000 0.446 228 W N 0.000 121.257 121.300 -0.071 0.000 2.388 228 W HA 0.000 4.664 4.660 0.006 0.000 0.303 228 W CA 0.000 57.264 57.345 -0.135 0.000 1.226 228 W CB 0.000 29.300 29.460 -0.266 0.000 1.126 228 W HN 0.000 nan 8.180 nan 0.000 0.535