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 2bf8_1_A DATA FIRST_RESID 2 DATA SEQUENCE ANIAVQRIKR EFKEVLKSEE TSKNQIKVDL VDENFTELRG EIAGPPDTPY DATA SEQUENCE EGGRYQLEIK IPETYPFNPP KVRFITKIWH PNISSVTGAI CLDILKDQWA DATA SEQUENCE AAMTLRTVLL SLQALLAAAE PDDPQDAVVA NQYKQNPEMF KQTARLWAHV DATA SEQUENCE YAGA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.614 177.584 0.050 0.000 1.274 2 A CA 0.000 52.068 52.037 0.052 0.000 0.836 2 A CB 0.000 19.037 19.000 0.062 0.000 0.831 3 N N 1.193 119.913 118.700 0.033 0.000 2.309 3 N HA -0.070 4.670 4.740 -0.000 0.000 0.182 3 N C 1.358 176.881 175.510 0.023 0.000 1.018 3 N CA 1.899 54.962 53.050 0.022 0.000 0.876 3 N CB -0.272 38.222 38.487 0.011 0.000 0.972 3 N HN 0.722 nan 8.380 nan 0.000 0.434 4 I N -0.110 120.479 120.570 0.031 0.000 2.286 4 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 4 I C 2.129 178.286 176.117 0.066 0.000 1.115 4 I CA 1.113 62.434 61.300 0.035 0.000 1.392 4 I CB -0.359 37.658 38.000 0.029 0.000 1.065 4 I HN 0.175 nan 8.210 nan 0.000 0.418 5 A N 0.185 123.065 122.820 0.101 0.000 1.968 5 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 5 A C 2.406 180.073 177.584 0.139 0.000 1.169 5 A CA 1.274 53.427 52.037 0.193 0.000 0.638 5 A CB -0.659 18.495 19.000 0.255 0.000 0.812 5 A HN 0.234 nan 8.150 nan 0.000 0.446 6 V N -0.212 119.738 119.914 0.060 0.000 2.283 6 V HA -0.203 3.917 4.120 -0.000 0.000 0.243 6 V C 2.690 178.711 176.094 -0.122 0.000 1.039 6 V CA 1.788 64.081 62.300 -0.012 0.000 1.016 6 V CB -0.709 31.114 31.823 0.001 0.000 0.650 6 V HN 0.502 nan 8.190 nan 0.000 0.449 7 Q N 0.058 119.808 119.800 -0.083 0.000 2.077 7 Q HA -0.284 4.056 4.340 -0.000 0.000 0.206 7 Q C 2.330 178.287 176.000 -0.071 0.000 0.989 7 Q CA 2.180 57.922 55.803 -0.101 0.000 0.853 7 Q CB -0.542 28.166 28.738 -0.049 0.000 0.907 7 Q HN 0.592 nan 8.270 nan 0.000 0.418 8 R N 0.133 120.638 120.500 0.008 0.000 2.083 8 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 8 R C 2.253 178.594 176.300 0.070 0.000 1.137 8 R CA 1.288 57.428 56.100 0.067 0.000 0.951 8 R CB -0.169 30.226 30.300 0.159 0.000 0.851 8 R HN 0.163 nan 8.270 nan 0.000 0.434 9 I N 1.299 121.901 120.570 0.053 0.000 2.286 9 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 9 I C 2.035 178.144 176.117 -0.013 0.000 1.115 9 I CA 1.547 62.880 61.300 0.054 0.000 1.392 9 I CB -0.897 37.138 38.000 0.059 0.000 1.065 9 I HN 0.255 nan 8.210 nan 0.000 0.418 10 K N 0.480 120.684 120.400 -0.326 0.000 2.032 10 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 10 K C 2.196 178.756 176.600 -0.065 0.000 1.048 10 K CA 1.684 57.692 56.287 -0.466 0.000 0.927 10 K CB -0.292 31.794 32.500 -0.688 0.000 0.712 10 K HN 0.272 nan 8.250 nan 0.000 0.441 11 R N 1.623 122.099 120.500 -0.041 0.000 2.081 11 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 11 R C 1.589 177.935 176.300 0.077 0.000 1.131 11 R CA 1.891 58.007 56.100 0.025 0.000 0.960 11 R CB -0.096 30.213 30.300 0.015 0.000 0.856 11 R HN 0.239 nan 8.270 nan 0.000 0.436 12 E N -0.437 119.826 120.200 0.103 0.000 2.216 12 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 12 E C 1.632 178.317 176.600 0.142 0.000 0.988 12 E CA 0.788 57.258 56.400 0.117 0.000 0.834 12 E CB -0.132 29.651 29.700 0.138 0.000 0.772 12 E HN 0.327 nan 8.360 nan 0.000 0.479 13 F N 2.372 122.359 119.950 0.062 0.000 2.075 13 F HA -0.195 4.332 4.527 -0.000 0.000 0.297 13 F C 1.975 177.818 175.800 0.071 0.000 1.113 13 F CA 1.617 59.675 58.000 0.097 0.000 1.218 13 F CB 0.131 39.252 39.000 0.203 0.000 0.984 13 F HN -0.210 nan 8.300 nan 0.000 0.472 14 K N -0.070 120.481 120.400 0.251 0.000 2.148 14 K HA -0.219 4.101 4.320 -0.000 0.000 0.204 14 K C 2.090 178.712 176.600 0.036 0.000 1.050 14 K CA 1.487 57.853 56.287 0.133 0.000 0.942 14 K CB -0.370 32.209 32.500 0.133 0.000 0.724 14 K HN 0.422 nan 8.250 nan 0.000 0.446 15 E N 1.006 121.226 120.200 0.034 0.000 2.085 15 E HA -0.186 4.163 4.350 -0.000 0.000 0.194 15 E C 1.905 178.489 176.600 -0.025 0.000 0.994 15 E CA 1.240 57.646 56.400 0.010 0.000 0.801 15 E CB 0.157 29.872 29.700 0.024 0.000 0.743 15 E HN 0.049 nan 8.360 nan 0.000 0.453 16 V N 1.637 121.511 119.914 -0.067 0.000 2.295 16 V HA -0.280 3.839 4.120 -0.000 0.000 0.246 16 V C 2.566 178.581 176.094 -0.131 0.000 1.049 16 V CA 1.531 63.763 62.300 -0.114 0.000 1.024 16 V CB -0.592 31.119 31.823 -0.187 0.000 0.648 16 V HN 0.356 nan 8.190 nan 0.000 0.447 17 L N -0.296 120.819 121.223 -0.179 0.000 2.064 17 L HA -0.297 4.043 4.340 -0.000 0.000 0.216 17 L C 2.385 179.226 176.870 -0.047 0.000 1.077 17 L CA 1.961 56.732 54.840 -0.115 0.000 0.766 17 L CB -0.669 41.354 42.059 -0.061 0.000 0.890 17 L HN 0.343 nan 8.230 nan 0.000 0.435 18 K N -0.279 120.104 120.400 -0.028 0.000 2.444 18 K HA 0.043 4.363 4.320 -0.000 0.000 0.193 18 K C 0.934 177.527 176.600 -0.011 0.000 1.024 18 K CA 0.005 56.287 56.287 -0.009 0.000 1.077 18 K CB 0.225 32.727 32.500 0.004 0.000 0.833 18 K HN 0.348 nan 8.250 nan 0.000 0.517 19 S N 0.476 116.163 115.700 -0.021 0.000 2.603 19 S HA 0.017 4.487 4.470 -0.000 0.000 0.268 19 S C 1.174 175.769 174.600 -0.009 0.000 1.317 19 S CA -0.588 57.603 58.200 -0.014 0.000 1.012 19 S CB 1.799 64.987 63.200 -0.020 0.000 0.926 19 S HN 0.309 nan 8.310 nan 0.000 0.539 20 E N 1.311 121.509 120.200 -0.003 0.000 2.077 20 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 20 E C 1.428 178.030 176.600 0.003 0.000 0.989 20 E CA 1.704 58.105 56.400 0.002 0.000 0.800 20 E CB -0.357 29.346 29.700 0.005 0.000 0.746 20 E HN 0.819 nan 8.360 nan 0.000 0.452 21 E N 0.053 120.254 120.200 0.002 0.000 2.085 21 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 21 E C 2.143 178.743 176.600 0.001 0.000 0.994 21 E CA 1.914 58.317 56.400 0.005 0.000 0.801 21 E CB -0.394 29.309 29.700 0.005 0.000 0.743 21 E HN 0.248 nan 8.360 nan 0.000 0.453 22 T N 0.311 114.857 114.554 -0.012 0.000 2.708 22 T HA -0.181 4.169 4.350 -0.000 0.000 0.266 22 T C 2.042 176.738 174.700 -0.008 0.000 1.037 22 T CA 1.693 63.782 62.100 -0.019 0.000 1.146 22 T CB -0.440 68.404 68.868 -0.041 0.000 0.865 22 T HN 0.333 nan 8.240 nan 0.000 0.435 23 S N 1.401 117.098 115.700 -0.004 0.000 2.442 23 S HA -0.023 4.447 4.470 -0.000 0.000 0.236 23 S C 1.710 176.314 174.600 0.007 0.000 1.007 23 S CA 0.785 58.986 58.200 0.002 0.000 0.965 23 S CB -0.322 62.880 63.200 0.003 0.000 0.773 23 S HN 0.465 nan 8.310 nan 0.000 0.504 24 K N 1.341 121.747 120.400 0.010 0.000 2.444 24 K HA 0.189 4.509 4.320 -0.000 0.000 0.193 24 K C -0.266 176.346 176.600 0.020 0.000 1.024 24 K CA 0.216 56.513 56.287 0.016 0.000 1.077 24 K CB -0.323 32.188 32.500 0.019 0.000 0.833 24 K HN 0.543 nan 8.250 nan 0.000 0.517 25 N N 0.752 119.461 118.700 0.016 0.000 2.758 25 N HA -0.261 4.479 4.740 -0.000 0.000 0.248 25 N C 0.279 175.807 175.510 0.030 0.000 1.076 25 N CA 0.179 53.239 53.050 0.018 0.000 0.696 25 N CB -0.898 37.601 38.487 0.021 0.000 0.979 25 N HN 0.328 nan 8.380 nan 0.000 0.550 26 Q N 0.055 119.872 119.800 0.029 0.000 2.226 26 Q HA 0.243 4.583 4.340 -0.000 0.000 0.199 26 Q C 1.045 177.069 176.000 0.040 0.000 0.945 26 Q CA 0.950 56.779 55.803 0.043 0.000 0.861 26 Q CB 0.518 29.281 28.738 0.042 0.000 0.953 26 Q HN 0.700 nan 8.270 nan 0.000 0.490 27 I N -1.986 118.594 120.570 0.016 0.000 2.934 27 I HA 0.619 4.789 4.170 -0.000 0.000 0.306 27 I C -1.273 174.829 176.117 -0.026 0.000 1.110 27 I CA -1.220 60.079 61.300 -0.001 0.000 1.019 27 I CB 2.318 40.312 38.000 -0.010 0.000 1.227 27 I HN -0.130 nan 8.210 nan 0.000 0.434 28 K N 3.280 123.655 120.400 -0.043 0.000 2.579 28 K HA 0.782 5.102 4.320 -0.000 0.000 0.284 28 K C -2.337 174.200 176.600 -0.105 0.000 0.990 28 K CA -0.888 55.352 56.287 -0.079 0.000 0.880 28 K CB 2.664 35.134 32.500 -0.051 0.000 1.488 28 K HN 0.579 nan 8.250 nan 0.000 0.425 29 V N 1.119 120.924 119.914 -0.183 0.000 2.808 29 V HA 0.455 4.575 4.120 -0.000 0.000 0.308 29 V C -1.733 174.310 176.094 -0.084 0.000 1.099 29 V CA -0.444 61.755 62.300 -0.168 0.000 0.920 29 V CB 2.004 33.668 31.823 -0.266 0.000 1.014 29 V HN 0.921 nan 8.190 nan 0.000 0.425 30 D N 3.845 124.323 120.400 0.130 0.000 2.299 30 D HA 0.411 5.051 4.640 -0.000 0.000 0.243 30 D C -1.027 175.466 176.300 0.322 0.000 0.982 30 D CA -0.430 53.730 54.000 0.266 0.000 0.924 30 D CB 2.727 43.591 40.800 0.105 0.000 1.238 30 D HN 0.412 nan 8.370 nan 0.000 0.484 31 L N 1.709 123.021 121.223 0.149 0.000 2.312 31 L HA 0.162 4.502 4.340 -0.000 0.000 0.281 31 L C 0.333 177.100 176.870 -0.172 0.000 1.070 31 L CA 0.152 54.857 54.840 -0.226 0.000 0.805 31 L CB 1.557 43.275 42.059 -0.569 0.000 1.174 31 L HN 0.257 nan 8.230 nan 0.000 0.434 32 V N 1.754 121.549 119.914 -0.197 0.000 2.854 32 V HA 0.156 4.276 4.120 -0.000 0.000 0.236 32 V C -0.056 175.936 176.094 -0.170 0.000 1.157 32 V CA 0.574 62.791 62.300 -0.138 0.000 1.187 32 V CB 0.100 31.866 31.823 -0.094 0.000 0.949 32 V HN 0.901 nan 8.190 nan 0.000 0.488 33 D N 0.111 120.382 120.400 -0.214 0.000 2.185 33 D HA 0.102 4.742 4.640 -0.000 0.000 0.247 33 D C 0.814 176.933 176.300 -0.301 0.000 1.027 33 D CA -0.406 53.476 54.000 -0.196 0.000 0.861 33 D CB 2.301 43.023 40.800 -0.131 0.000 1.202 33 D HN 0.322 nan 8.370 nan 0.000 0.453 34 E N 1.731 121.802 120.200 -0.214 0.000 2.233 34 E HA -0.253 4.097 4.350 -0.000 0.000 0.199 34 E C 0.473 176.997 176.600 -0.127 0.000 1.004 34 E CA 1.170 57.456 56.400 -0.190 0.000 0.819 34 E CB 0.073 29.719 29.700 -0.089 0.000 0.738 34 E HN 0.379 nan 8.360 nan 0.000 0.478 35 N N -0.407 118.245 118.700 -0.080 0.000 2.336 35 N HA -0.015 4.725 4.740 -0.000 0.000 0.189 35 N C -0.285 175.325 175.510 0.166 0.000 1.113 35 N CA 0.428 53.509 53.050 0.053 0.000 0.858 35 N CB 0.156 38.654 38.487 0.019 0.000 0.970 35 N HN 0.154 nan 8.380 nan 0.000 0.471 36 F N -0.347 119.544 119.950 -0.098 0.000 3.034 36 F HA -0.263 4.264 4.527 -0.000 0.000 0.286 36 F C 1.611 177.357 175.800 -0.091 0.000 0.804 36 F CA 1.102 59.036 58.000 -0.110 0.000 1.161 36 F CB -2.443 36.493 39.000 -0.106 0.000 1.317 36 F HN 0.107 nan 8.300 nan 0.000 0.453 37 T N -3.636 110.924 114.554 0.011 0.000 3.065 37 T HA 0.165 4.514 4.350 -0.000 0.000 0.252 37 T C 0.432 175.098 174.700 -0.057 0.000 1.099 37 T CA 0.796 62.883 62.100 -0.022 0.000 1.063 37 T CB 0.606 69.462 68.868 -0.019 0.000 0.948 37 T HN 0.471 nan 8.240 nan 0.000 0.506 38 E N 0.321 120.477 120.200 -0.072 0.000 2.275 38 E HA 0.622 4.972 4.350 -0.000 0.000 0.270 38 E C -1.510 175.044 176.600 -0.076 0.000 0.882 38 E CA -0.860 55.495 56.400 -0.074 0.000 0.758 38 E CB 1.590 31.247 29.700 -0.072 0.000 1.195 38 E HN 0.317 nan 8.360 nan 0.000 0.419 39 L N 2.597 123.797 121.223 -0.039 0.000 2.283 39 L HA 0.681 5.021 4.340 -0.000 0.000 0.259 39 L C -0.306 176.563 176.870 -0.002 0.000 1.027 39 L CA -1.178 53.668 54.840 0.011 0.000 0.828 39 L CB 2.146 44.262 42.059 0.095 0.000 1.380 39 L HN 0.434 nan 8.230 nan 0.000 0.425 40 R N 0.069 120.584 120.500 0.025 0.000 2.451 40 R HA 0.595 4.935 4.340 -0.000 0.000 0.307 40 R C -0.645 175.653 176.300 -0.004 0.000 0.965 40 R CA -0.361 55.736 56.100 -0.005 0.000 0.865 40 R CB 1.815 32.110 30.300 -0.008 0.000 1.174 40 R HN 0.846 nan 8.270 nan 0.000 0.455 41 G N 1.953 110.727 108.800 -0.043 0.000 2.437 41 G HA2 0.329 4.289 3.960 -0.000 0.000 0.319 41 G HA3 0.329 4.289 3.960 -0.000 0.000 0.319 41 G C -1.182 173.686 174.900 -0.054 0.000 1.158 41 G CA -0.323 44.742 45.100 -0.058 0.000 0.899 41 G HN 0.602 nan 8.290 nan 0.000 0.502 42 E N -0.063 120.116 120.200 -0.035 0.000 2.278 42 E HA 0.453 4.803 4.350 -0.000 0.000 0.272 42 E C -0.773 175.842 176.600 0.024 0.000 0.890 42 E CA -0.708 55.692 56.400 0.000 0.000 0.770 42 E CB 1.762 31.466 29.700 0.006 0.000 1.212 42 E HN 0.583 nan 8.360 nan 0.000 0.415 43 I N 0.679 121.298 120.570 0.083 0.000 2.530 43 I HA 0.818 4.988 4.170 -0.000 0.000 0.297 43 I C -0.148 176.097 176.117 0.213 0.000 1.011 43 I CA -1.079 60.292 61.300 0.119 0.000 1.107 43 I CB 1.938 39.995 38.000 0.096 0.000 1.285 43 I HN 0.494 nan 8.210 nan 0.000 0.436 44 A N 3.679 126.603 122.820 0.172 0.000 2.371 44 A HA 0.620 4.940 4.320 -0.000 0.000 0.257 44 A C 0.674 178.429 177.584 0.285 0.000 1.089 44 A CA -0.026 52.135 52.037 0.207 0.000 0.794 44 A CB 0.202 19.284 19.000 0.136 0.000 1.029 44 A HN 1.093 nan 8.150 nan 0.000 0.488 45 G N 2.100 111.123 108.800 0.371 0.000 2.299 45 G HA2 0.451 4.411 3.960 -0.000 0.000 0.256 45 G HA3 0.451 4.411 3.960 -0.000 0.000 0.256 45 G C -2.586 172.476 174.900 0.271 0.000 1.259 45 G CA -0.631 44.720 45.100 0.418 0.000 0.943 45 G HN 0.522 nan 8.290 nan 0.000 0.479 46 P HA 0.165 nan 4.420 nan 0.000 0.271 46 P C -2.217 175.180 177.300 0.161 0.000 1.218 46 P CA -1.233 61.974 63.100 0.179 0.000 0.780 46 P CB 0.556 32.361 31.700 0.175 0.000 0.901 47 P HA -0.014 nan 4.420 nan 0.000 0.272 47 P C -0.339 177.011 177.300 0.084 0.000 1.230 47 P CA 0.377 63.533 63.100 0.093 0.000 0.788 47 P CB 0.230 31.974 31.700 0.073 0.000 0.949 48 D N -1.609 118.829 120.400 0.063 0.000 2.723 48 D HA -0.118 4.521 4.640 -0.000 0.000 0.236 48 D C 0.218 176.549 176.300 0.051 0.000 1.138 48 D CA 1.353 55.381 54.000 0.047 0.000 0.676 48 D CB -1.915 38.912 40.800 0.044 0.000 1.069 48 D HN 0.645 nan 8.370 nan 0.000 0.430 49 T N -5.038 109.546 114.554 0.049 0.000 2.865 49 T HA 0.591 4.941 4.350 -0.000 0.000 0.294 49 T C -2.472 172.158 174.700 -0.117 0.000 1.119 49 T CA -1.476 60.623 62.100 -0.001 0.000 1.007 49 T CB 2.898 71.832 68.868 0.111 0.000 1.225 49 T HN -0.370 nan 8.240 nan 0.000 0.515 50 P HA 0.094 nan 4.420 nan 0.000 0.234 50 P C 0.330 177.424 177.300 -0.344 0.000 1.167 50 P CA 0.513 63.378 63.100 -0.391 0.000 0.763 50 P CB -0.282 31.098 31.700 -0.534 0.000 0.835 51 Y N -0.490 119.912 120.300 0.170 0.000 2.523 51 Y HA 0.122 4.672 4.550 -0.000 0.000 0.279 51 Y C 1.208 177.271 175.900 0.272 0.000 1.139 51 Y CA -0.742 57.525 58.100 0.278 0.000 1.296 51 Y CB -0.993 37.599 38.460 0.220 0.000 1.045 51 Y HN 0.018 nan 8.280 nan 0.000 0.538 52 E N 0.635 120.982 120.200 0.244 0.000 2.452 52 E HA 0.171 4.520 4.350 -0.000 0.000 0.261 52 E C 1.208 177.909 176.600 0.168 0.000 0.987 52 E CA 1.117 57.633 56.400 0.193 0.000 0.926 52 E CB 0.096 29.866 29.700 0.118 0.000 0.934 52 E HN 0.601 nan 8.360 nan 0.000 0.452 53 G N 2.644 111.535 108.800 0.152 0.000 2.217 53 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.246 53 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.246 53 G C 0.395 175.365 174.900 0.117 0.000 0.990 53 G CA 0.013 45.184 45.100 0.118 0.000 0.627 53 G HN 0.870 nan 8.290 nan 0.000 0.522 54 G N -0.423 108.484 108.800 0.178 0.000 2.437 54 G HA2 0.662 4.622 3.960 -0.000 0.000 0.319 54 G HA3 0.662 4.622 3.960 -0.000 0.000 0.319 54 G C -0.303 174.613 174.900 0.027 0.000 1.158 54 G CA -0.740 44.408 45.100 0.080 0.000 0.899 54 G HN 0.427 nan 8.290 nan 0.000 0.502 55 R N -0.005 120.372 120.500 -0.205 0.000 2.561 55 R HA 0.313 4.653 4.340 -0.000 0.000 0.297 55 R C -1.707 174.360 176.300 -0.387 0.000 0.969 55 R CA -0.635 55.383 56.100 -0.137 0.000 0.879 55 R CB 2.207 32.482 30.300 -0.041 0.000 1.178 55 R HN 0.557 nan 8.270 nan 0.000 0.445 56 Y N 1.753 122.128 120.300 0.124 0.000 2.328 56 Y HA 0.222 4.772 4.550 -0.000 0.000 0.333 56 Y C 0.286 176.214 175.900 0.046 0.000 0.958 56 Y CA -0.728 57.467 58.100 0.159 0.000 1.167 56 Y CB 1.777 40.420 38.460 0.305 0.000 1.151 56 Y HN 0.282 nan 8.280 nan 0.000 0.470 57 Q N 3.972 123.839 119.800 0.111 0.000 2.293 57 Q HA 0.597 4.937 4.340 -0.000 0.000 0.251 57 Q C -1.112 174.851 176.000 -0.061 0.000 0.930 57 Q CA -0.512 55.300 55.803 0.015 0.000 0.893 57 Q CB 1.625 30.368 28.738 0.009 0.000 1.215 57 Q HN 0.608 nan 8.270 nan 0.000 0.425 58 L N 1.687 122.823 121.223 -0.145 0.000 2.406 58 L HA 0.353 4.693 4.340 -0.000 0.000 0.272 58 L C -0.308 176.479 176.870 -0.138 0.000 0.980 58 L CA -0.559 54.128 54.840 -0.255 0.000 0.831 58 L CB 2.004 43.850 42.059 -0.355 0.000 1.253 58 L HN 0.628 nan 8.230 nan 0.000 0.406 59 E N 4.209 124.344 120.200 -0.109 0.000 2.290 59 E HA 0.398 4.748 4.350 -0.000 0.000 0.277 59 E C -1.152 175.395 176.600 -0.088 0.000 1.035 59 E CA -0.279 56.076 56.400 -0.075 0.000 0.873 59 E CB 0.864 30.533 29.700 -0.052 0.000 1.029 59 E HN 0.460 nan 8.360 nan 0.000 0.419 60 I N 5.082 125.606 120.570 -0.077 0.000 2.418 60 I HA 0.301 4.471 4.170 -0.000 0.000 0.287 60 I C -0.470 175.595 176.117 -0.088 0.000 1.008 60 I CA -0.635 60.613 61.300 -0.088 0.000 1.104 60 I CB 1.657 39.612 38.000 -0.075 0.000 1.264 60 I HN 0.324 nan 8.210 nan 0.000 0.438 61 K N 6.563 126.901 120.400 -0.103 0.000 2.345 61 K HA 0.576 4.896 4.320 -0.000 0.000 0.255 61 K C -1.116 175.401 176.600 -0.138 0.000 0.934 61 K CA -0.860 55.367 56.287 -0.099 0.000 0.801 61 K CB 2.556 35.011 32.500 -0.075 0.000 1.137 61 K HN 0.341 nan 8.250 nan 0.000 0.424 62 I N 5.329 125.810 120.570 -0.148 0.000 2.291 62 I HA 0.193 4.363 4.170 -0.000 0.000 0.290 62 I C -1.781 174.280 176.117 -0.093 0.000 1.050 62 I CA -2.983 58.189 61.300 -0.214 0.000 1.245 62 I CB -0.077 37.746 38.000 -0.296 0.000 1.405 62 I HN 0.408 nan 8.210 nan 0.000 0.478 63 P HA 0.153 nan 4.420 nan 0.000 0.272 63 P C 0.630 177.969 177.300 0.065 0.000 1.240 63 P CA -0.221 62.881 63.100 0.004 0.000 0.791 63 P CB 1.370 33.071 31.700 0.003 0.000 0.978 64 E N -0.208 120.028 120.200 0.060 0.000 2.209 64 E HA -0.132 4.218 4.350 -0.000 0.000 0.196 64 E C 1.265 177.931 176.600 0.110 0.000 0.993 64 E CA 1.762 58.209 56.400 0.077 0.000 0.819 64 E CB -0.287 29.442 29.700 0.049 0.000 0.745 64 E HN 0.615 nan 8.360 nan 0.000 0.477 65 T N -1.895 112.733 114.554 0.124 0.000 3.144 65 T HA -0.022 4.328 4.350 -0.000 0.000 0.249 65 T C 0.322 175.153 174.700 0.218 0.000 1.089 65 T CA -0.410 61.787 62.100 0.161 0.000 0.989 65 T CB -0.366 68.615 68.868 0.189 0.000 0.992 65 T HN 0.084 nan 8.240 nan 0.000 0.540 66 Y N 4.172 124.513 120.300 0.068 0.000 2.597 66 Y HA 0.233 4.783 4.550 -0.000 0.000 0.336 66 Y C -1.705 174.278 175.900 0.139 0.000 1.216 66 Y CA -1.927 56.217 58.100 0.074 0.000 1.463 66 Y CB 1.050 39.515 38.460 0.008 0.000 1.303 66 Y HN -0.027 nan 8.280 nan 0.000 0.576 67 P HA -0.037 nan 4.420 nan 0.000 0.261 67 P C 0.975 178.347 177.300 0.120 0.000 1.352 67 P CA 0.324 63.039 63.100 -0.641 0.000 0.891 67 P CB -0.331 30.943 31.700 -0.709 0.000 1.383 68 F N 1.499 121.477 119.950 0.047 0.000 2.102 68 F HA -0.019 4.508 4.527 -0.000 0.000 0.298 68 F C 0.627 176.549 175.800 0.203 0.000 1.105 68 F CA 1.143 59.223 58.000 0.134 0.000 1.239 68 F CB -0.322 38.715 39.000 0.063 0.000 0.991 68 F HN -0.176 nan 8.300 nan 0.000 0.474 69 N N 1.483 120.202 118.700 0.032 0.000 2.466 69 N HA 0.280 5.020 4.740 -0.000 0.000 0.294 69 N C -2.635 172.530 175.510 -0.575 0.000 1.129 69 N CA -2.011 50.903 53.050 -0.227 0.000 0.931 69 N CB 0.725 39.192 38.487 -0.034 0.000 1.193 69 N HN -0.024 nan 8.380 nan 0.000 0.500 70 P HA 0.248 nan 4.420 nan 0.000 0.272 70 P C -2.574 174.307 177.300 -0.697 0.000 1.240 70 P CA -1.052 61.102 63.100 -1.576 0.000 0.791 70 P CB -0.477 30.595 31.700 -1.045 0.000 0.978 71 P HA 0.057 nan 4.420 nan 0.000 0.267 71 P C -0.269 176.878 177.300 -0.255 0.000 1.200 71 P CA 0.503 63.398 63.100 -0.343 0.000 0.772 71 P CB 0.165 31.698 31.700 -0.279 0.000 0.855 72 K N 1.952 122.245 120.400 -0.178 0.000 2.273 72 K HA 0.330 4.650 4.320 -0.000 0.000 0.287 72 K C -0.704 175.832 176.600 -0.107 0.000 1.089 72 K CA -0.490 55.722 56.287 -0.125 0.000 0.909 72 K CB 0.465 32.909 32.500 -0.095 0.000 1.123 72 K HN 0.210 nan 8.250 nan 0.000 0.473 73 V N 3.752 123.609 119.914 -0.096 0.000 2.513 73 V HA 0.477 4.597 4.120 -0.000 0.000 0.299 73 V C -0.133 175.924 176.094 -0.062 0.000 1.035 73 V CA -0.919 61.323 62.300 -0.097 0.000 0.889 73 V CB 1.670 33.425 31.823 -0.112 0.000 0.988 73 V HN 0.690 nan 8.190 nan 0.000 0.440 74 R N 2.519 122.978 120.500 -0.068 0.000 2.604 74 R HA 0.526 4.866 4.340 -0.000 0.000 0.281 74 R C -1.545 174.742 176.300 -0.022 0.000 1.020 74 R CA -0.710 55.394 56.100 0.006 0.000 0.899 74 R CB 1.537 31.844 30.300 0.011 0.000 1.205 74 R HN 0.538 nan 8.270 nan 0.000 0.450 75 F N 4.617 124.554 119.950 -0.022 0.000 2.541 75 F HA 0.105 4.632 4.527 -0.000 0.000 0.378 75 F C 1.531 177.340 175.800 0.014 0.000 1.068 75 F CA 0.186 58.191 58.000 0.009 0.000 1.199 75 F CB 0.454 39.466 39.000 0.020 0.000 1.091 75 F HN 0.512 nan 8.300 nan 0.000 0.555 76 I N 0.839 121.492 120.570 0.137 0.000 2.277 76 I HA -0.106 4.064 4.170 -0.000 0.000 0.243 76 I C 1.031 177.219 176.117 0.117 0.000 1.094 76 I CA 0.795 62.148 61.300 0.088 0.000 1.393 76 I CB -0.295 37.724 38.000 0.033 0.000 1.078 76 I HN 0.422 nan 8.210 nan 0.000 0.417 77 T N 3.733 118.409 114.554 0.204 0.000 2.769 77 T HA 0.116 4.466 4.350 -0.000 0.000 0.293 77 T C 0.111 174.965 174.700 0.256 0.000 0.931 77 T CA -0.311 61.914 62.100 0.209 0.000 1.139 77 T CB 0.112 69.136 68.868 0.260 0.000 0.881 77 T HN 0.120 nan 8.240 nan 0.000 0.532 78 K N 3.054 123.460 120.400 0.010 0.000 2.436 78 K HA 0.474 4.794 4.320 -0.000 0.000 0.275 78 K C -0.161 176.669 176.600 0.383 0.000 0.999 78 K CA -0.080 56.204 56.287 -0.005 0.000 0.980 78 K CB 0.718 32.820 32.500 -0.663 0.000 0.919 78 K HN 0.551 nan 8.250 nan 0.000 0.484 79 I N 1.218 122.093 120.570 0.509 0.000 2.775 79 I HA 0.193 4.363 4.170 -0.000 0.000 0.295 79 I C -1.647 174.663 176.117 0.323 0.000 1.287 79 I CA -0.767 60.810 61.300 0.463 0.000 1.029 79 I CB 1.453 39.397 38.000 -0.095 0.000 1.282 79 I HN 0.759 nan 8.210 nan 0.000 0.426 80 W N 8.214 129.541 121.300 0.046 0.000 2.316 80 W HA 0.374 5.034 4.660 -0.000 0.000 0.339 80 W C -1.426 175.147 176.519 0.091 0.000 1.002 80 W CA -0.084 57.116 57.345 -0.242 0.000 1.465 80 W CB 0.415 29.533 29.460 -0.571 0.000 1.300 80 W HN 0.558 nan 8.180 nan 0.000 0.378 81 H N 7.472 126.420 119.070 -0.203 0.000 3.026 81 H HA 0.156 4.712 4.556 -0.000 0.000 0.352 81 H C -1.896 173.305 175.328 -0.211 0.000 1.090 81 H CA -1.397 54.628 56.048 -0.038 0.000 1.268 81 H CB 2.597 32.223 29.762 -0.226 0.000 1.816 81 H HN 0.081 nan 8.280 nan 0.000 0.518 82 P HA -0.100 nan 4.420 nan 0.000 0.219 82 P C 0.083 177.335 177.300 -0.079 0.000 1.146 82 P CA 1.258 64.230 63.100 -0.213 0.000 0.808 82 P CB 0.437 31.855 31.700 -0.471 0.000 0.779 83 N N -0.956 117.822 118.700 0.130 0.000 2.235 83 N HA 0.220 4.960 4.740 -0.000 0.000 0.209 83 N C 0.112 175.529 175.510 -0.154 0.000 1.122 83 N CA -0.041 52.981 53.050 -0.047 0.000 0.845 83 N CB 0.142 38.592 38.487 -0.062 0.000 1.004 83 N HN 0.187 nan 8.380 nan 0.000 0.499 84 I N -0.378 120.087 120.570 -0.175 0.000 2.533 84 I HA 0.191 4.361 4.170 -0.000 0.000 0.290 84 I C -0.139 175.883 176.117 -0.159 0.000 1.056 84 I CA -1.042 60.126 61.300 -0.219 0.000 1.057 84 I CB 2.033 39.761 38.000 -0.453 0.000 1.240 84 I HN -0.123 nan 8.210 nan 0.000 0.423 85 S N 2.874 118.517 115.700 -0.094 0.000 2.546 85 S HA -0.004 4.466 4.470 -0.000 0.000 0.290 85 S C 1.404 175.987 174.600 -0.030 0.000 1.262 85 S CA 0.122 58.286 58.200 -0.060 0.000 1.083 85 S CB 0.538 63.729 63.200 -0.015 0.000 0.859 85 S HN 0.802 nan 8.310 nan 0.000 0.495 86 S N 4.375 120.052 115.700 -0.037 0.000 2.453 86 S HA -0.057 4.413 4.470 -0.000 0.000 0.231 86 S C 1.506 176.269 174.600 0.271 0.000 1.005 86 S CA 0.956 59.224 58.200 0.114 0.000 0.949 86 S CB -0.277 62.912 63.200 -0.019 0.000 0.774 86 S HN 0.569 nan 8.310 nan 0.000 0.510 87 V N 2.303 122.307 119.914 0.150 0.000 2.426 87 V HA -0.003 4.117 4.120 -0.000 0.000 0.242 87 V C 2.907 179.049 176.094 0.079 0.000 1.036 87 V CA 1.800 64.177 62.300 0.129 0.000 1.044 87 V CB -0.783 31.097 31.823 0.095 0.000 0.688 87 V HN 0.829 nan 8.190 nan 0.000 0.462 88 T N -3.378 111.211 114.554 0.058 0.000 3.001 88 T HA 0.338 4.688 4.350 -0.000 0.000 0.251 88 T C 1.577 176.314 174.700 0.061 0.000 1.040 88 T CA 0.971 63.098 62.100 0.046 0.000 0.985 88 T CB 0.859 69.746 68.868 0.032 0.000 1.011 88 T HN 0.935 nan 8.240 nan 0.000 0.509 89 G N 1.704 110.547 108.800 0.071 0.000 2.184 89 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.264 89 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.264 89 G C 0.421 175.397 174.900 0.128 0.000 0.975 89 G CA 0.036 45.209 45.100 0.121 0.000 0.642 89 G HN 1.263 nan 8.290 nan 0.000 0.536 90 A N -0.328 122.528 122.820 0.059 0.000 2.520 90 A HA 0.573 4.893 4.320 -0.000 0.000 0.235 90 A C 0.467 178.070 177.584 0.031 0.000 1.065 90 A CA 0.622 52.682 52.037 0.040 0.000 0.764 90 A CB 0.232 19.238 19.000 0.011 0.000 1.002 90 A HN 0.887 nan 8.150 nan 0.000 0.502 91 I N 1.395 121.986 120.570 0.034 0.000 2.378 91 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 91 I C -0.252 175.854 176.117 -0.018 0.000 0.992 91 I CA -0.328 60.985 61.300 0.022 0.000 1.154 91 I CB 1.680 39.727 38.000 0.078 0.000 1.315 91 I HN 0.657 nan 8.210 nan 0.000 0.448 92 C N 8.234 127.507 119.300 -0.045 0.000 2.265 92 C HA 0.776 5.236 4.460 -0.000 0.000 0.332 92 C C -0.644 174.323 174.990 -0.037 0.000 1.248 92 C CA -0.293 58.701 59.018 -0.040 0.000 1.727 92 C CB -0.345 27.364 27.740 -0.050 0.000 2.348 92 C HN 0.671 nan 8.230 nan 0.000 0.519 93 L N 6.491 127.703 121.223 -0.018 0.000 2.751 93 L HA 0.393 4.733 4.340 -0.000 0.000 0.261 93 L C 0.461 177.339 176.870 0.014 0.000 0.927 93 L CA 0.198 55.034 54.840 -0.006 0.000 0.968 93 L CB 1.277 43.335 42.059 -0.001 0.000 1.432 93 L HN 0.624 nan 8.230 nan 0.000 0.439 94 D N 3.109 123.519 120.400 0.016 0.000 2.133 94 D HA -0.196 4.444 4.640 -0.000 0.000 0.195 94 D C 1.878 178.215 176.300 0.061 0.000 0.997 94 D CA 2.506 56.522 54.000 0.027 0.000 0.840 94 D CB -0.021 40.790 40.800 0.017 0.000 0.947 94 D HN 0.746 nan 8.370 nan 0.000 0.452 95 I N -2.113 118.505 120.570 0.080 0.000 2.756 95 I HA -0.088 4.082 4.170 -0.000 0.000 0.262 95 I C 1.725 177.992 176.117 0.251 0.000 1.225 95 I CA 0.866 62.260 61.300 0.157 0.000 1.472 95 I CB -0.274 37.809 38.000 0.139 0.000 1.094 95 I HN -0.090 nan 8.210 nan 0.000 0.454 96 L N 0.259 121.557 121.223 0.124 0.000 2.558 96 L HA 0.191 4.531 4.340 -0.000 0.000 0.225 96 L C 1.851 178.729 176.870 0.012 0.000 1.128 96 L CA 0.464 55.331 54.840 0.045 0.000 0.868 96 L CB -0.227 41.831 42.059 -0.003 0.000 1.006 96 L HN 0.338 nan 8.230 nan 0.000 0.454 97 K N -0.322 120.108 120.400 0.050 0.000 4.563 97 K HA 0.127 4.447 4.320 -0.000 0.000 0.275 97 K C 0.536 177.169 176.600 0.055 0.000 1.045 97 K CA -0.306 55.996 56.287 0.026 0.000 1.901 97 K CB 0.460 32.966 32.500 0.009 0.000 3.095 97 K HN -0.218 nan 8.250 nan 0.000 0.770 98 D N 1.067 121.489 120.400 0.036 0.000 2.317 98 D HA -0.037 4.603 4.640 -0.000 0.000 0.211 98 D C 0.864 177.183 176.300 0.033 0.000 0.966 98 D CA 0.864 54.880 54.000 0.027 0.000 0.876 98 D CB 0.379 41.187 40.800 0.013 0.000 0.927 98 D HN 0.312 nan 8.370 nan 0.000 0.519 99 Q N -0.397 119.432 119.800 0.048 0.000 2.280 99 Q HA 0.025 4.365 4.340 -0.000 0.000 0.201 99 Q C 0.409 176.445 176.000 0.060 0.000 0.890 99 Q CA -0.448 55.373 55.803 0.031 0.000 0.947 99 Q CB 0.557 29.305 28.738 0.017 0.000 1.081 99 Q HN 0.382 nan 8.270 nan 0.000 0.502 100 W N 1.442 122.703 121.300 -0.065 0.000 2.314 100 W HA 0.163 4.823 4.660 -0.000 0.000 0.339 100 W C -0.948 175.520 176.519 -0.084 0.000 1.293 100 W CA 0.432 57.734 57.345 -0.070 0.000 1.288 100 W CB 0.355 29.761 29.460 -0.090 0.000 1.186 100 W HN -0.018 nan 8.180 nan 0.000 0.566 101 A N 4.740 126.916 122.820 -1.073 0.000 2.371 101 A HA 0.601 4.921 4.320 -0.000 0.000 0.311 101 A C 0.439 177.181 177.584 -1.404 0.000 1.068 101 A CA -0.002 51.460 52.037 -0.957 0.000 0.744 101 A CB 1.480 20.184 19.000 -0.493 0.000 1.239 101 A HN 1.078 nan 8.150 nan 0.000 0.435 102 A N 1.652 123.996 122.820 -0.792 0.000 2.024 102 A HA 0.153 4.473 4.320 -0.000 0.000 0.220 102 A C 1.927 179.290 177.584 -0.369 0.000 1.164 102 A CA 2.305 54.072 52.037 -0.451 0.000 0.643 102 A CB -0.420 18.492 19.000 -0.146 0.000 0.806 102 A HN 1.830 nan 8.150 nan 0.000 0.451 103 A N -1.166 121.438 122.820 -0.360 0.000 2.251 103 A HA 0.421 4.741 4.320 -0.000 0.000 0.209 103 A C 1.000 178.452 177.584 -0.219 0.000 1.187 103 A CA -0.167 51.737 52.037 -0.221 0.000 0.823 103 A CB -0.409 18.493 19.000 -0.163 0.000 0.846 103 A HN 0.539 nan 8.150 nan 0.000 0.486 104 M N 1.409 120.764 119.600 -0.408 0.000 2.238 104 M HA 0.208 4.688 4.480 -0.000 0.000 0.347 104 M C 0.644 176.956 176.300 0.020 0.000 1.173 104 M CA 0.212 55.353 55.300 -0.265 0.000 1.147 104 M CB 0.815 33.151 32.600 -0.441 0.000 1.547 104 M HN 0.402 nan 8.290 nan 0.000 0.455 105 T N -0.628 113.976 114.554 0.084 0.000 2.952 105 T HA 0.481 4.831 4.350 -0.000 0.000 0.286 105 T C 1.104 175.907 174.700 0.170 0.000 1.024 105 T CA -1.097 61.091 62.100 0.146 0.000 1.029 105 T CB 1.101 70.016 68.868 0.079 0.000 1.094 105 T HN 0.648 nan 8.240 nan 0.000 0.515 106 L N 0.143 121.460 121.223 0.157 0.000 2.013 106 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 106 L C 3.163 180.070 176.870 0.061 0.000 1.073 106 L CA 1.846 56.749 54.840 0.106 0.000 0.753 106 L CB -0.580 41.529 42.059 0.083 0.000 0.890 106 L HN 0.806 nan 8.230 nan 0.000 0.432 107 R N -0.342 120.184 120.500 0.043 0.000 2.096 107 R HA -0.191 4.149 4.340 -0.000 0.000 0.240 107 R C 2.260 178.578 176.300 0.030 0.000 1.139 107 R CA 2.269 58.381 56.100 0.020 0.000 0.952 107 R CB -0.374 29.933 30.300 0.012 0.000 0.854 107 R HN 0.253 nan 8.270 nan 0.000 0.436 108 T N 0.411 114.990 114.554 0.043 0.000 2.665 108 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 108 T C 1.807 176.542 174.700 0.058 0.000 1.035 108 T CA 1.663 63.788 62.100 0.042 0.000 1.151 108 T CB -0.204 68.683 68.868 0.032 0.000 0.862 108 T HN 0.078 nan 8.240 nan 0.000 0.438 109 V N 1.348 121.316 119.914 0.090 0.000 2.295 109 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 109 V C 2.474 178.588 176.094 0.032 0.000 1.049 109 V CA 1.578 63.931 62.300 0.087 0.000 1.024 109 V CB -0.678 31.213 31.823 0.113 0.000 0.648 109 V HN 0.443 nan 8.190 nan 0.000 0.447 110 L N -0.862 120.370 121.223 0.015 0.000 2.046 110 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 110 L C 2.373 179.245 176.870 0.005 0.000 1.077 110 L CA 1.421 56.255 54.840 -0.009 0.000 0.747 110 L CB -0.513 41.535 42.059 -0.018 0.000 0.896 110 L HN 0.287 nan 8.230 nan 0.000 0.432 111 L N -1.067 120.165 121.223 0.015 0.000 2.141 111 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 111 L C 2.823 179.709 176.870 0.026 0.000 1.094 111 L CA 1.106 55.959 54.840 0.022 0.000 0.763 111 L CB -0.443 41.629 42.059 0.021 0.000 0.908 111 L HN 0.272 nan 8.230 nan 0.000 0.437 112 S N 0.197 115.913 115.700 0.027 0.000 2.368 112 S HA -0.107 4.362 4.470 -0.000 0.000 0.224 112 S C 2.004 176.618 174.600 0.023 0.000 1.029 112 S CA 0.911 59.128 58.200 0.028 0.000 0.988 112 S CB -0.120 63.102 63.200 0.037 0.000 0.838 112 S HN 0.317 nan 8.310 nan 0.000 0.462 113 L N 1.047 122.279 121.223 0.016 0.000 2.056 113 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 113 L C 2.956 179.844 176.870 0.031 0.000 1.078 113 L CA 1.671 56.520 54.840 0.016 0.000 0.749 113 L CB -0.558 41.487 42.059 -0.024 0.000 0.901 113 L HN 0.457 nan 8.230 nan 0.000 0.433 114 Q N -0.015 119.805 119.800 0.034 0.000 2.050 114 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 114 Q C 2.294 178.331 176.000 0.062 0.000 0.980 114 Q CA 1.873 57.708 55.803 0.053 0.000 0.840 114 Q CB -0.105 28.667 28.738 0.056 0.000 0.898 114 Q HN 0.528 nan 8.270 nan 0.000 0.424 115 A N 0.627 123.479 122.820 0.052 0.000 1.972 115 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 115 A C 1.991 179.614 177.584 0.065 0.000 1.169 115 A CA 1.214 53.287 52.037 0.060 0.000 0.635 115 A CB -0.698 18.329 19.000 0.046 0.000 0.810 115 A HN 0.522 nan 8.150 nan 0.000 0.446 116 L N -0.975 120.270 121.223 0.037 0.000 2.012 116 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 116 L C 2.181 179.092 176.870 0.069 0.000 1.073 116 L CA 1.618 56.462 54.840 0.008 0.000 0.748 116 L CB -0.325 41.686 42.059 -0.080 0.000 0.891 116 L HN 0.265 nan 8.230 nan 0.000 0.431 117 L N 0.069 121.311 121.223 0.032 0.000 2.079 117 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 117 L C 2.463 179.534 176.870 0.336 0.000 1.081 117 L CA 1.972 56.873 54.840 0.102 0.000 0.752 117 L CB -1.297 40.730 42.059 -0.053 0.000 0.896 117 L HN 0.412 nan 8.230 nan 0.000 0.433 118 A N -1.810 121.149 122.820 0.232 0.000 2.251 118 A HA 0.613 4.933 4.320 -0.000 0.000 0.209 118 A C 0.948 178.643 177.584 0.186 0.000 1.187 118 A CA 0.614 52.781 52.037 0.215 0.000 0.823 118 A CB -0.369 18.722 19.000 0.152 0.000 0.846 118 A HN 0.260 nan 8.150 nan 0.000 0.486 119 A N -0.127 122.808 122.820 0.191 0.000 2.839 119 A HA 0.644 4.964 4.320 -0.000 0.000 0.303 119 A C 0.021 177.672 177.584 0.111 0.000 1.181 119 A CA 0.193 52.307 52.037 0.129 0.000 0.808 119 A CB -0.340 18.712 19.000 0.087 0.000 1.391 119 A HN 1.094 nan 8.150 nan 0.000 0.433 120 A N 1.108 123.959 122.820 0.052 0.000 2.351 120 A HA 0.650 4.969 4.320 -0.000 0.000 0.257 120 A C 0.254 177.758 177.584 -0.134 0.000 1.087 120 A CA -0.137 51.856 52.037 -0.074 0.000 0.798 120 A CB 0.400 19.106 19.000 -0.490 0.000 1.033 120 A HN 0.752 nan 8.150 nan 0.000 0.488 121 E N 2.245 122.363 120.200 -0.136 0.000 2.376 121 E HA 0.283 4.633 4.350 -0.000 0.000 0.236 121 E C -1.961 174.517 176.600 -0.204 0.000 0.962 121 E CA -1.954 54.364 56.400 -0.136 0.000 0.768 121 E CB 0.991 30.649 29.700 -0.071 0.000 1.236 121 E HN 0.436 nan 8.360 nan 0.000 0.431 122 P HA -0.088 nan 4.420 nan 0.000 0.221 122 P C 0.182 177.383 177.300 -0.165 0.000 1.150 122 P CA 0.719 63.630 63.100 -0.314 0.000 0.800 122 P CB 0.369 31.846 31.700 -0.371 0.000 0.787 123 D N -0.392 119.941 120.400 -0.112 0.000 2.363 123 D HA -0.028 4.611 4.640 -0.000 0.000 0.226 123 D C 0.101 176.361 176.300 -0.067 0.000 1.020 123 D CA 0.954 54.910 54.000 -0.073 0.000 0.892 123 D CB -0.404 40.367 40.800 -0.050 0.000 0.900 123 D HN 0.186 nan 8.370 nan 0.000 0.531 124 D N 0.406 120.758 120.400 -0.080 0.000 2.613 124 D HA 0.149 4.789 4.640 -0.000 0.000 0.312 124 D C -2.564 173.688 176.300 -0.080 0.000 1.202 124 D CA -1.833 52.128 54.000 -0.066 0.000 0.825 124 D CB 1.192 41.961 40.800 -0.051 0.000 1.113 124 D HN -0.067 nan 8.370 nan 0.000 0.502 125 P HA 0.110 nan 4.420 nan 0.000 0.274 125 P C 0.287 177.535 177.300 -0.086 0.000 1.237 125 P CA -0.161 62.874 63.100 -0.107 0.000 0.793 125 P CB 1.709 33.337 31.700 -0.120 0.000 0.977 126 Q N 0.265 120.008 119.800 -0.094 0.000 2.373 126 Q HA 0.059 4.399 4.340 -0.000 0.000 0.210 126 Q C -0.086 175.859 176.000 -0.093 0.000 0.913 126 Q CA 1.084 56.838 55.803 -0.081 0.000 0.911 126 Q CB 0.162 28.851 28.738 -0.081 0.000 1.040 126 Q HN 0.350 nan 8.270 nan 0.000 0.521 127 D N -0.302 120.020 120.400 -0.130 0.000 2.408 127 D HA 0.316 4.956 4.640 -0.000 0.000 0.261 127 D C -0.031 176.172 176.300 -0.161 0.000 1.190 127 D CA 0.088 53.994 54.000 -0.156 0.000 0.910 127 D CB 1.164 41.822 40.800 -0.237 0.000 1.097 127 D HN 0.234 nan 8.370 nan 0.000 0.522 128 A N 2.678 125.434 122.820 -0.107 0.000 2.019 128 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 128 A C 2.136 179.671 177.584 -0.082 0.000 1.164 128 A CA 1.036 53.020 52.037 -0.088 0.000 0.644 128 A CB -0.095 18.872 19.000 -0.055 0.000 0.805 128 A HN 0.450 nan 8.150 nan 0.000 0.449 129 V N -0.430 119.436 119.914 -0.081 0.000 2.237 129 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 129 V C 2.611 178.655 176.094 -0.084 0.000 1.046 129 V CA 2.173 64.445 62.300 -0.046 0.000 1.007 129 V CB -0.685 31.132 31.823 -0.009 0.000 0.638 129 V HN 0.393 nan 8.190 nan 0.000 0.445 130 V N 0.333 120.085 119.914 -0.270 0.000 2.287 130 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 130 V C 2.668 178.642 176.094 -0.200 0.000 1.053 130 V CA 2.153 64.203 62.300 -0.416 0.000 1.027 130 V CB -1.270 30.015 31.823 -0.897 0.000 0.646 130 V HN 0.578 nan 8.190 nan 0.000 0.447 131 A N 0.182 122.872 122.820 -0.217 0.000 1.972 131 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 131 A C 2.052 179.571 177.584 -0.107 0.000 1.169 131 A CA 1.927 53.839 52.037 -0.209 0.000 0.635 131 A CB -0.632 18.249 19.000 -0.198 0.000 0.810 131 A HN 0.582 nan 8.150 nan 0.000 0.446 132 N N -0.460 118.203 118.700 -0.062 0.000 2.188 132 N HA -0.145 4.595 4.740 -0.000 0.000 0.184 132 N C 1.859 177.380 175.510 0.018 0.000 1.018 132 N CA 1.416 54.456 53.050 -0.016 0.000 0.858 132 N CB -0.398 38.087 38.487 -0.004 0.000 0.989 132 N HN 0.733 nan 8.380 nan 0.000 0.426 133 Q N -0.550 119.284 119.800 0.057 0.000 2.046 133 Q HA -0.163 4.176 4.340 -0.000 0.000 0.200 133 Q C 1.812 177.860 176.000 0.080 0.000 0.975 133 Q CA 1.028 56.912 55.803 0.135 0.000 0.836 133 Q CB -0.205 28.716 28.738 0.305 0.000 0.896 133 Q HN 0.384 nan 8.270 nan 0.000 0.428 134 Y N 1.310 121.454 120.300 -0.260 0.000 2.062 134 Y HA -0.351 4.199 4.550 -0.000 0.000 0.276 134 Y C 2.076 177.799 175.900 -0.295 0.000 1.189 134 Y CA 2.436 60.162 58.100 -0.623 0.000 1.130 134 Y CB 0.021 37.892 38.460 -0.981 0.000 0.959 134 Y HN 0.019 nan 8.280 nan 0.000 0.499 135 K N -0.680 119.737 120.400 0.030 0.000 2.062 135 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 135 K C 2.108 178.690 176.600 -0.029 0.000 1.051 135 K CA 1.821 58.116 56.287 0.014 0.000 0.941 135 K CB -0.099 32.416 32.500 0.025 0.000 0.719 135 K HN 0.447 nan 8.250 nan 0.000 0.440 136 Q N -0.655 119.138 119.800 -0.012 0.000 2.376 136 Q HA 0.075 4.415 4.340 -0.000 0.000 0.206 136 Q C 0.061 176.060 176.000 -0.002 0.000 0.921 136 Q CA 0.315 56.116 55.803 -0.004 0.000 0.911 136 Q CB 0.620 29.365 28.738 0.012 0.000 1.032 136 Q HN 0.037 nan 8.270 nan 0.000 0.510 137 N N -0.263 118.440 118.700 0.005 0.000 2.732 137 N HA 0.127 4.867 4.740 -0.000 0.000 0.235 137 N C -2.520 173.011 175.510 0.036 0.000 1.466 137 N CA -1.406 51.658 53.050 0.023 0.000 0.751 137 N CB 1.051 39.570 38.487 0.053 0.000 1.317 137 N HN -0.163 nan 8.380 nan 0.000 0.525 138 P HA -0.113 nan 4.420 nan 0.000 0.216 138 P C 1.105 178.438 177.300 0.055 0.000 1.150 138 P CA 1.133 64.192 63.100 -0.069 0.000 0.837 138 P CB 0.662 32.266 31.700 -0.161 0.000 0.786 139 E N -0.958 119.257 120.200 0.025 0.000 2.072 139 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 139 E C 1.984 178.601 176.600 0.028 0.000 0.982 139 E CA 1.181 57.592 56.400 0.018 0.000 0.803 139 E CB -0.886 28.812 29.700 -0.003 0.000 0.755 139 E HN -0.026 nan 8.360 nan 0.000 0.453 140 M N -0.397 119.232 119.600 0.049 0.000 2.159 140 M HA -0.084 4.396 4.480 -0.000 0.000 0.263 140 M C 2.109 178.452 176.300 0.071 0.000 1.063 140 M CA 1.027 56.352 55.300 0.042 0.000 1.110 140 M CB -1.032 31.604 32.600 0.060 0.000 1.374 140 M HN 0.198 nan 8.290 nan 0.000 0.411 141 F N 1.452 121.430 119.950 0.047 0.000 2.095 141 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 141 F C 2.156 178.004 175.800 0.080 0.000 1.104 141 F CA 1.839 59.933 58.000 0.156 0.000 1.232 141 F CB -0.201 38.878 39.000 0.132 0.000 0.987 141 F HN 0.077 nan 8.300 nan 0.000 0.475 142 K N -0.128 120.253 120.400 -0.032 0.000 2.002 142 K HA -0.261 4.058 4.320 -0.000 0.000 0.209 142 K C 2.194 178.667 176.600 -0.211 0.000 1.048 142 K CA 1.774 57.963 56.287 -0.162 0.000 0.930 142 K CB -0.542 31.931 32.500 -0.044 0.000 0.714 142 K HN 0.423 nan 8.250 nan 0.000 0.438 143 Q N 0.625 120.339 119.800 -0.144 0.000 2.135 143 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 143 Q C 1.508 177.389 176.000 -0.199 0.000 0.981 143 Q CA 2.037 57.757 55.803 -0.137 0.000 0.856 143 Q CB 0.013 28.693 28.738 -0.097 0.000 0.902 143 Q HN 0.273 nan 8.270 nan 0.000 0.425 144 T N 0.305 114.658 114.554 -0.334 0.000 2.809 144 T HA 0.010 4.360 4.350 -0.000 0.000 0.260 144 T C 1.878 176.253 174.700 -0.543 0.000 1.039 144 T CA 1.027 62.790 62.100 -0.561 0.000 1.141 144 T CB -0.455 67.777 68.868 -1.060 0.000 0.869 144 T HN 0.459 nan 8.240 nan 0.000 0.437 145 A N 1.976 124.470 122.820 -0.545 0.000 1.948 145 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 145 A C 2.395 179.954 177.584 -0.042 0.000 1.177 145 A CA 1.585 53.489 52.037 -0.223 0.000 0.636 145 A CB -0.554 18.164 19.000 -0.469 0.000 0.815 145 A HN 0.388 nan 8.150 nan 0.000 0.449 146 R N -1.425 119.004 120.500 -0.117 0.000 2.075 146 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 146 R C 2.162 178.506 176.300 0.073 0.000 1.126 146 R CA 1.416 57.502 56.100 -0.024 0.000 0.963 146 R CB -0.429 29.830 30.300 -0.068 0.000 0.858 146 R HN 0.534 nan 8.270 nan 0.000 0.435 147 L N -0.496 120.760 121.223 0.054 0.000 2.109 147 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 147 L C 1.600 178.598 176.870 0.213 0.000 1.086 147 L CA 1.448 56.349 54.840 0.101 0.000 0.760 147 L CB -0.265 41.817 42.059 0.038 0.000 0.910 147 L HN 0.131 nan 8.230 nan 0.000 0.437 148 W N 0.009 121.316 121.300 0.012 0.000 2.363 148 W HA -0.098 4.562 4.660 -0.000 0.000 0.296 148 W C 2.623 179.291 176.519 0.248 0.000 1.212 148 W CA 1.699 59.150 57.345 0.176 0.000 1.260 148 W CB -0.962 28.697 29.460 0.331 0.000 1.131 148 W HN 0.294 nan 8.180 nan 0.000 0.530 149 A N -1.269 121.824 122.820 0.455 0.000 1.969 149 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 149 A C 1.731 179.450 177.584 0.224 0.000 1.169 149 A CA 2.050 54.328 52.037 0.401 0.000 0.635 149 A CB -1.026 18.220 19.000 0.409 0.000 0.810 149 A HN 0.468 nan 8.150 nan 0.000 0.445 150 H N -0.513 118.605 119.070 0.080 0.000 2.307 150 H HA -0.013 4.543 4.556 -0.000 0.000 0.303 150 H C 1.779 177.070 175.328 -0.061 0.000 1.073 150 H CA 1.971 58.020 56.048 0.002 0.000 1.338 150 H CB -0.184 29.565 29.762 -0.022 0.000 1.389 150 H HN 0.086 nan 8.280 nan 0.000 0.503 151 V N -0.121 119.682 119.914 -0.184 0.000 2.358 151 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 151 V C 1.689 177.517 176.094 -0.444 0.000 1.047 151 V CA 1.962 63.990 62.300 -0.453 0.000 1.035 151 V CB -0.564 30.864 31.823 -0.658 0.000 0.658 151 V HN 0.474 nan 8.190 nan 0.000 0.452 152 Y N -0.670 119.556 120.300 -0.123 0.000 2.558 152 Y HA 0.510 5.060 4.550 -0.000 0.000 0.273 152 Y C 2.033 177.867 175.900 -0.110 0.000 1.100 152 Y CA 0.360 58.395 58.100 -0.109 0.000 1.276 152 Y CB -0.101 38.318 38.460 -0.070 0.000 1.196 152 Y HN 0.139 nan 8.280 nan 0.000 0.527 153 A N -0.523 122.308 122.820 0.017 0.000 2.500 153 A HA 0.543 4.863 4.320 -0.000 0.000 0.267 153 A C 1.704 179.201 177.584 -0.145 0.000 1.290 153 A CA 0.415 52.340 52.037 -0.187 0.000 0.928 153 A CB -0.895 17.806 19.000 -0.497 0.000 1.066 153 A HN 0.512 nan 8.150 nan 0.000 0.516 154 G N -0.970 107.764 108.800 -0.109 0.000 2.179 154 G HA2 0.023 3.983 3.960 -0.000 0.000 0.257 154 G HA3 0.023 3.983 3.960 -0.000 0.000 0.257 154 G C 0.620 175.504 174.900 -0.027 0.000 1.010 154 G CA 0.588 45.631 45.100 -0.094 0.000 0.736 154 G HN 1.559 nan 8.290 nan 0.000 0.513 155 A N 0.000 122.837 122.820 0.028 0.000 2.254 155 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 155 A CA 0.000 52.107 52.037 0.116 0.000 0.836 155 A CB 0.000 19.098 19.000 0.163 0.000 0.831 155 A HN 0.000 nan 8.150 nan 0.000 0.486