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 1on7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLDAFAKVVA QADARGEFLT NAQFDALSNL VKEGNKRLDA VNRITSNAST DATA SEQUENCE IVANAARALF AEQPQLIQPG GNXXAYTNRR MAACLRDMEI ILRYVTYAIL DATA SEQUENCE AGDSSVLDDR CLNGLRETYQ ALGTPGSSVA VAIQKMKDAA IAIANDPNGI DATA SEQUENCE TPGDCSALMS EIAGYFDRAA AAVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 L N 1.756 122.986 121.223 0.011 0.000 2.401 2 L HA 0.617 4.957 4.340 0.000 0.000 0.266 2 L C -1.558 175.332 176.870 0.034 0.000 0.991 2 L CA -0.765 54.089 54.840 0.023 0.000 0.818 2 L CB 2.186 44.257 42.059 0.020 0.000 1.321 2 L HN 0.819 nan 8.230 nan 0.000 0.413 3 D N 1.366 121.804 120.400 0.062 0.000 2.392 3 D HA 0.437 5.077 4.640 0.000 0.000 0.246 3 D C 0.773 177.120 176.300 0.077 0.000 1.013 3 D CA -0.490 53.564 54.000 0.090 0.000 0.993 3 D CB 1.653 42.546 40.800 0.154 0.000 1.219 3 D HN 0.471 nan 8.370 nan 0.000 0.538 4 A N 0.001 122.837 122.820 0.026 0.000 1.997 4 A HA -0.172 4.148 4.320 0.000 0.000 0.221 4 A C 1.774 179.242 177.584 -0.194 0.000 1.172 4 A CA 1.266 53.235 52.037 -0.112 0.000 0.645 4 A CB -1.061 17.807 19.000 -0.220 0.000 0.813 4 A HN 0.541 nan 8.150 nan 0.000 0.454 5 F N -0.313 119.649 119.950 0.021 0.000 2.149 5 F HA 0.052 4.579 4.527 -0.000 0.000 0.294 5 F C 2.785 178.586 175.800 0.001 0.000 1.095 5 F CA 0.941 58.950 58.000 0.014 0.000 1.276 5 F CB -0.626 38.386 39.000 0.020 0.000 1.023 5 F HN 0.238 nan 8.300 nan 0.000 0.480 6 A N 0.063 123.000 122.820 0.194 0.000 1.877 6 A HA -0.238 4.082 4.320 0.000 0.000 0.216 6 A C 2.164 179.775 177.584 0.045 0.000 1.186 6 A CA 1.939 54.033 52.037 0.096 0.000 0.620 6 A CB -0.841 18.203 19.000 0.072 0.000 0.822 6 A HN 0.311 nan 8.150 nan 0.000 0.443 7 K N -0.365 120.053 120.400 0.030 0.000 2.015 7 K HA -0.190 4.130 4.320 0.000 0.000 0.216 7 K C 1.768 178.361 176.600 -0.012 0.000 1.052 7 K CA 2.203 58.493 56.287 0.004 0.000 0.937 7 K CB -0.500 31.998 32.500 -0.002 0.000 0.719 7 K HN 0.209 nan 8.250 nan 0.000 0.446 8 V N 0.383 120.282 119.914 -0.025 0.000 2.324 8 V HA -0.272 3.848 4.120 0.000 0.000 0.250 8 V C 2.278 178.345 176.094 -0.044 0.000 1.060 8 V CA 1.891 64.164 62.300 -0.045 0.000 1.042 8 V CB -0.403 31.381 31.823 -0.066 0.000 0.650 8 V HN 0.214 nan 8.190 nan 0.000 0.450 9 V N 0.230 120.131 119.914 -0.021 0.000 2.307 9 V HA -0.222 3.898 4.120 0.000 0.000 0.245 9 V C 2.747 178.819 176.094 -0.036 0.000 1.045 9 V CA 1.868 64.148 62.300 -0.032 0.000 1.024 9 V CB -1.276 30.545 31.823 -0.004 0.000 0.651 9 V HN 0.548 nan 8.190 nan 0.000 0.449 10 A N -0.253 122.555 122.820 -0.021 0.000 1.892 10 A HA -0.357 3.963 4.320 0.000 0.000 0.218 10 A C 2.190 179.758 177.584 -0.027 0.000 1.188 10 A CA 2.454 54.478 52.037 -0.021 0.000 0.631 10 A CB -0.598 18.395 19.000 -0.011 0.000 0.822 10 A HN 0.670 nan 8.150 nan 0.000 0.447 11 Q N -0.747 119.037 119.800 -0.027 0.000 2.050 11 Q HA -0.063 4.277 4.340 0.000 0.000 0.202 11 Q C 2.460 178.440 176.000 -0.034 0.000 0.980 11 Q CA 1.407 57.193 55.803 -0.027 0.000 0.840 11 Q CB -0.450 28.271 28.738 -0.028 0.000 0.898 11 Q HN 0.679 nan 8.270 nan 0.000 0.424 12 A N 1.384 124.175 122.820 -0.048 0.000 1.908 12 A HA -0.287 4.033 4.320 0.000 0.000 0.218 12 A C 1.759 179.309 177.584 -0.056 0.000 1.181 12 A CA 2.006 54.010 52.037 -0.056 0.000 0.627 12 A CB -0.722 18.227 19.000 -0.085 0.000 0.818 12 A HN 0.422 nan 8.150 nan 0.000 0.445 13 D N -0.573 119.790 120.400 -0.061 0.000 2.117 13 D HA 0.011 4.651 4.640 0.000 0.000 0.198 13 D C 2.050 178.326 176.300 -0.040 0.000 0.982 13 D CA 1.485 55.447 54.000 -0.063 0.000 0.828 13 D CB -0.220 40.544 40.800 -0.060 0.000 0.967 13 D HN 0.344 nan 8.370 nan 0.000 0.464 14 A N 0.456 123.258 122.820 -0.030 0.000 1.903 14 A HA -0.213 4.107 4.320 0.000 0.000 0.219 14 A C 2.202 179.777 177.584 -0.015 0.000 1.191 14 A CA 1.632 53.658 52.037 -0.020 0.000 0.638 14 A CB -0.598 18.392 19.000 -0.016 0.000 0.823 14 A HN 0.258 nan 8.150 nan 0.000 0.451 15 R N -1.062 119.430 120.500 -0.013 0.000 2.319 15 R HA 0.210 4.550 4.340 0.000 0.000 0.204 15 R C 1.074 177.375 176.300 0.002 0.000 0.954 15 R CA 0.412 56.510 56.100 -0.003 0.000 1.066 15 R CB -0.298 30.003 30.300 0.001 0.000 0.991 15 R HN 0.662 nan 8.270 nan 0.000 0.486 16 G N 2.533 111.324 108.800 -0.015 0.000 2.395 16 G HA2 -0.310 3.650 3.960 0.000 0.000 0.300 16 G HA3 -0.310 3.650 3.960 0.000 0.000 0.300 16 G C -0.454 174.449 174.900 0.006 0.000 0.998 16 G CA 0.840 45.927 45.100 -0.022 0.000 1.046 16 G HN 0.541 nan 8.290 nan 0.000 0.513 17 E N -1.017 119.187 120.200 0.007 0.000 2.416 17 E HA 0.725 5.075 4.350 0.000 0.000 0.273 17 E C -0.449 176.199 176.600 0.080 0.000 0.935 17 E CA -1.432 55.040 56.400 0.121 0.000 0.784 17 E CB 1.144 30.921 29.700 0.128 0.000 1.301 17 E HN -0.009 nan 8.360 nan 0.000 0.454 18 F N 0.486 120.429 119.950 -0.012 0.000 2.426 18 F HA 0.206 4.733 4.527 0.000 0.000 0.309 18 F C 0.818 176.564 175.800 -0.090 0.000 1.246 18 F CA -0.673 57.316 58.000 -0.020 0.000 1.229 18 F CB 0.172 39.195 39.000 0.038 0.000 1.255 18 F HN 0.217 nan 8.300 nan 0.000 0.558 19 L N 1.167 122.376 121.223 -0.023 0.000 2.367 19 L HA 0.238 4.578 4.340 0.000 0.000 0.275 19 L C 0.478 177.211 176.870 -0.228 0.000 1.129 19 L CA -0.682 53.946 54.840 -0.353 0.000 0.839 19 L CB 0.343 41.776 42.059 -1.045 0.000 1.133 19 L HN 0.689 nan 8.230 nan 0.000 0.453 20 T N -1.075 113.401 114.554 -0.130 0.000 2.913 20 T HA 0.115 4.465 4.350 0.000 0.000 0.297 20 T C 1.023 175.756 174.700 0.055 0.000 1.029 20 T CA -0.679 61.422 62.100 0.002 0.000 1.104 20 T CB 0.817 69.687 68.868 0.003 0.000 0.964 20 T HN 0.545 nan 8.240 nan 0.000 0.532 21 N N 1.729 120.538 118.700 0.181 0.000 2.096 21 N HA -0.214 4.526 4.740 0.000 0.000 0.195 21 N C 2.232 177.847 175.510 0.174 0.000 1.017 21 N CA 1.959 55.165 53.050 0.261 0.000 0.870 21 N CB -0.790 37.792 38.487 0.159 0.000 1.024 21 N HN 0.853 nan 8.380 nan 0.000 0.434 22 A N 1.034 123.904 122.820 0.083 0.000 1.869 22 A HA -0.341 3.979 4.320 0.000 0.000 0.218 22 A C 2.109 179.711 177.584 0.030 0.000 1.203 22 A CA 2.142 54.207 52.037 0.047 0.000 0.638 22 A CB -0.975 18.035 19.000 0.018 0.000 0.831 22 A HN 0.442 nan 8.150 nan 0.000 0.450 23 Q N -1.692 118.088 119.800 -0.032 0.000 2.061 23 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 23 Q C 1.965 177.940 176.000 -0.041 0.000 0.984 23 Q CA 1.718 57.465 55.803 -0.093 0.000 0.846 23 Q CB -0.423 28.191 28.738 -0.207 0.000 0.902 23 Q HN 0.655 nan 8.270 nan 0.000 0.421 24 F N 1.803 121.779 119.950 0.043 0.000 2.065 24 F HA -0.262 4.265 4.527 0.000 0.000 0.298 24 F C 1.948 177.775 175.800 0.045 0.000 1.112 24 F CA 1.549 59.582 58.000 0.055 0.000 1.212 24 F CB -0.683 38.351 39.000 0.056 0.000 0.975 24 F HN 0.091 nan 8.300 nan 0.000 0.476 25 D N 0.193 120.736 120.400 0.238 0.000 2.120 25 D HA -0.235 4.405 4.640 0.000 0.000 0.191 25 D C 2.405 178.758 176.300 0.088 0.000 0.994 25 D CA 1.734 55.815 54.000 0.135 0.000 0.838 25 D CB -1.212 39.646 40.800 0.096 0.000 0.976 25 D HN 0.198 nan 8.370 nan 0.000 0.447 26 A N 0.885 123.735 122.820 0.051 0.000 1.923 26 A HA -0.277 4.043 4.320 0.000 0.000 0.222 26 A C 2.481 180.058 177.584 -0.012 0.000 1.258 26 A CA 2.083 54.124 52.037 0.005 0.000 0.670 26 A CB -1.188 17.798 19.000 -0.023 0.000 0.834 26 A HN 0.280 nan 8.150 nan 0.000 0.470 27 L N -0.880 120.345 121.223 0.002 0.000 2.005 27 L HA -0.174 4.166 4.340 0.000 0.000 0.207 27 L C 2.950 179.881 176.870 0.101 0.000 1.072 27 L CA 1.609 56.434 54.840 -0.024 0.000 0.744 27 L CB -0.638 41.470 42.059 0.081 0.000 0.895 27 L HN 0.403 nan 8.230 nan 0.000 0.433 28 S N 0.177 115.976 115.700 0.165 0.000 2.372 28 S HA -0.278 4.192 4.470 0.000 0.000 0.227 28 S C 1.714 176.379 174.600 0.109 0.000 1.044 28 S CA 2.076 60.370 58.200 0.157 0.000 1.050 28 S CB -0.666 62.611 63.200 0.129 0.000 0.901 28 S HN 0.479 nan 8.310 nan 0.000 0.447 29 N N 1.429 120.173 118.700 0.074 0.000 2.149 29 N HA -0.065 4.675 4.740 0.000 0.000 0.188 29 N C 1.655 177.193 175.510 0.047 0.000 1.019 29 N CA 1.100 54.180 53.050 0.050 0.000 0.857 29 N CB -0.449 38.057 38.487 0.032 0.000 0.997 29 N HN 0.418 nan 8.380 nan 0.000 0.426 30 L N -0.102 121.138 121.223 0.028 0.000 2.012 30 L HA -0.163 4.177 4.340 0.000 0.000 0.210 30 L C 1.886 178.813 176.870 0.094 0.000 1.073 30 L CA 1.221 56.071 54.840 0.017 0.000 0.748 30 L CB -0.381 41.617 42.059 -0.102 0.000 0.891 30 L HN 0.110 nan 8.230 nan 0.000 0.431 31 V N 0.227 120.243 119.914 0.171 0.000 2.324 31 V HA -0.325 3.795 4.120 0.000 0.000 0.250 31 V C 2.669 178.832 176.094 0.114 0.000 1.060 31 V CA 1.780 64.199 62.300 0.199 0.000 1.042 31 V CB -0.828 31.123 31.823 0.214 0.000 0.650 31 V HN 0.438 nan 8.190 nan 0.000 0.450 32 K N 0.307 120.760 120.400 0.089 0.000 2.020 32 K HA -0.164 4.156 4.320 0.000 0.000 0.212 32 K C 1.773 178.406 176.600 0.054 0.000 1.050 32 K CA 1.322 57.646 56.287 0.062 0.000 0.929 32 K CB -0.632 31.898 32.500 0.050 0.000 0.714 32 K HN 0.489 nan 8.250 nan 0.000 0.443 33 E N 0.496 120.727 120.200 0.053 0.000 2.485 33 E HA 0.007 4.357 4.350 0.000 0.000 0.194 33 E C 1.748 178.382 176.600 0.057 0.000 1.098 33 E CA 0.331 56.758 56.400 0.046 0.000 0.878 33 E CB -0.492 29.230 29.700 0.038 0.000 0.939 33 E HN 0.392 nan 8.360 nan 0.000 0.503 34 G N 2.559 111.402 108.800 0.071 0.000 2.672 34 G HA2 -0.410 3.550 3.960 0.000 0.000 0.218 34 G HA3 -0.410 3.550 3.960 0.000 0.000 0.218 34 G C 1.423 176.361 174.900 0.063 0.000 1.238 34 G CA 1.158 46.306 45.100 0.080 0.000 0.791 34 G HN 0.364 nan 8.290 nan 0.000 0.606 35 N N 0.420 119.150 118.700 0.050 0.000 2.089 35 N HA -0.206 4.534 4.740 0.000 0.000 0.198 35 N C 2.227 177.762 175.510 0.041 0.000 1.017 35 N CA 1.680 54.754 53.050 0.041 0.000 0.880 35 N CB -0.182 38.325 38.487 0.032 0.000 1.042 35 N HN 0.382 nan 8.380 nan 0.000 0.446 36 K N 0.709 121.134 120.400 0.040 0.000 2.032 36 K HA -0.201 4.119 4.320 0.000 0.000 0.209 36 K C 2.161 178.790 176.600 0.048 0.000 1.048 36 K CA 1.079 57.389 56.287 0.039 0.000 0.927 36 K CB -0.219 32.302 32.500 0.035 0.000 0.712 36 K HN 0.218 nan 8.250 nan 0.000 0.441 37 R N 0.950 121.485 120.500 0.058 0.000 2.105 37 R HA -0.170 4.170 4.340 0.000 0.000 0.239 37 R C 2.016 178.357 176.300 0.068 0.000 1.135 37 R CA 1.305 57.448 56.100 0.072 0.000 0.967 37 R CB -0.126 30.225 30.300 0.084 0.000 0.861 37 R HN 0.035 nan 8.270 nan 0.000 0.442 38 L N 1.112 122.370 121.223 0.059 0.000 2.109 38 L HA -0.106 4.234 4.340 0.000 0.000 0.207 38 L C 1.819 178.715 176.870 0.043 0.000 1.086 38 L CA 1.660 56.530 54.840 0.051 0.000 0.760 38 L CB -0.526 41.560 42.059 0.044 0.000 0.910 38 L HN 0.184 nan 8.230 nan 0.000 0.437 39 D N -0.240 120.183 120.400 0.039 0.000 2.178 39 D HA -0.151 4.489 4.640 0.000 0.000 0.202 39 D C 2.117 178.439 176.300 0.037 0.000 0.974 39 D CA 1.296 55.315 54.000 0.032 0.000 0.841 39 D CB 0.224 41.040 40.800 0.027 0.000 0.953 39 D HN 0.353 nan 8.370 nan 0.000 0.478 40 A N 1.260 124.107 122.820 0.046 0.000 1.841 40 A HA -0.155 4.165 4.320 0.000 0.000 0.216 40 A C 2.608 180.228 177.584 0.059 0.000 1.199 40 A CA 1.314 53.384 52.037 0.055 0.000 0.621 40 A CB -0.974 18.069 19.000 0.071 0.000 0.835 40 A HN 0.105 nan 8.150 nan 0.000 0.445 41 V N 0.819 120.770 119.914 0.063 0.000 2.287 41 V HA -0.306 3.814 4.120 0.000 0.000 0.248 41 V C 2.441 178.560 176.094 0.043 0.000 1.053 41 V CA 2.540 64.874 62.300 0.058 0.000 1.027 41 V CB -1.262 30.597 31.823 0.061 0.000 0.646 41 V HN 0.775 nan 8.190 nan 0.000 0.447 42 N N 0.277 118.999 118.700 0.038 0.000 2.013 42 N HA -0.204 4.536 4.740 0.000 0.000 0.195 42 N C 1.995 177.520 175.510 0.025 0.000 1.051 42 N CA 1.874 54.941 53.050 0.028 0.000 0.851 42 N CB -0.244 38.258 38.487 0.026 0.000 1.044 42 N HN 0.313 nan 8.380 nan 0.000 0.422 43 R N -0.099 120.416 120.500 0.026 0.000 2.119 43 R HA -0.126 4.214 4.340 0.000 0.000 0.246 43 R C 2.217 178.531 176.300 0.024 0.000 1.146 43 R CA 1.659 57.772 56.100 0.022 0.000 0.962 43 R CB -0.480 29.832 30.300 0.021 0.000 0.863 43 R HN 0.425 nan 8.270 nan 0.000 0.442 44 I N -0.226 120.364 120.570 0.034 0.000 2.193 44 I HA -0.213 3.957 4.170 0.000 0.000 0.240 44 I C 2.092 178.223 176.117 0.024 0.000 1.084 44 I CA 1.325 62.650 61.300 0.041 0.000 1.365 44 I CB -0.733 37.310 38.000 0.072 0.000 1.064 44 I HN 0.173 nan 8.210 nan 0.000 0.410 45 T N 0.742 115.305 114.554 0.015 0.000 2.699 45 T HA -0.184 4.166 4.350 0.000 0.000 0.268 45 T C 1.991 176.692 174.700 0.002 0.000 1.036 45 T CA 1.989 64.089 62.100 -0.001 0.000 1.147 45 T CB -0.334 68.537 68.868 0.004 0.000 0.862 45 T HN 0.303 nan 8.240 nan 0.000 0.446 46 S N 1.763 117.468 115.700 0.008 0.000 2.469 46 S HA -0.048 4.422 4.470 0.000 0.000 0.238 46 S C 1.326 175.929 174.600 0.005 0.000 0.998 46 S CA 0.907 59.111 58.200 0.007 0.000 0.957 46 S CB -0.240 62.966 63.200 0.009 0.000 0.764 46 S HN 0.599 nan 8.310 nan 0.000 0.514 47 N N 0.308 119.012 118.700 0.007 0.000 2.170 47 N HA 0.445 5.185 4.740 0.000 0.000 0.222 47 N C 1.220 176.734 175.510 0.007 0.000 1.218 47 N CA 0.469 53.523 53.050 0.006 0.000 0.889 47 N CB 0.049 38.540 38.487 0.007 0.000 1.083 47 N HN 0.222 nan 8.380 nan 0.000 0.520 48 A N 0.779 123.602 122.820 0.005 0.000 1.894 48 A HA -0.316 4.004 4.320 0.000 0.000 0.220 48 A C 2.234 179.819 177.584 0.001 0.000 1.237 48 A CA 2.510 54.547 52.037 0.001 0.000 0.660 48 A CB -1.114 17.876 19.000 -0.017 0.000 0.835 48 A HN 0.299 nan 8.150 nan 0.000 0.461 49 S N -0.799 114.899 115.700 -0.002 0.000 2.365 49 S HA -0.192 4.278 4.470 0.000 0.000 0.225 49 S C 2.045 176.644 174.600 -0.002 0.000 1.039 49 S CA 2.029 60.228 58.200 -0.002 0.000 1.033 49 S CB -0.827 62.373 63.200 -0.001 0.000 0.887 49 S HN 0.773 nan 8.310 nan 0.000 0.447 50 T N 2.733 117.287 114.554 -0.001 0.000 2.701 50 T HA 0.034 4.384 4.350 0.000 0.000 0.263 50 T C 1.808 176.506 174.700 -0.004 0.000 1.040 50 T CA 1.253 63.352 62.100 -0.003 0.000 1.147 50 T CB -0.558 68.309 68.868 -0.002 0.000 0.865 50 T HN 0.293 nan 8.240 nan 0.000 0.426 51 I N 0.929 121.500 120.570 0.003 0.000 2.113 51 I HA -0.252 3.918 4.170 0.000 0.000 0.242 51 I C 2.494 178.612 176.117 0.002 0.000 1.057 51 I CA 1.285 62.590 61.300 0.008 0.000 1.314 51 I CB -0.825 37.196 38.000 0.035 0.000 1.022 51 I HN 0.092 nan 8.210 nan 0.000 0.408 52 V N 0.976 120.891 119.914 0.002 0.000 2.214 52 V HA -0.373 3.747 4.120 0.000 0.000 0.244 52 V C 2.744 178.815 176.094 -0.038 0.000 1.045 52 V CA 2.271 64.562 62.300 -0.015 0.000 0.993 52 V CB -1.215 30.601 31.823 -0.011 0.000 0.633 52 V HN 0.573 nan 8.190 nan 0.000 0.449 53 A N 0.096 122.900 122.820 -0.027 0.000 1.969 53 A HA -0.412 3.908 4.320 0.000 0.000 0.223 53 A C 1.950 179.508 177.584 -0.044 0.000 1.218 53 A CA 3.011 55.031 52.037 -0.029 0.000 0.667 53 A CB -1.149 17.844 19.000 -0.012 0.000 0.826 53 A HN 0.804 nan 8.150 nan 0.000 0.472 54 N N -0.644 118.032 118.700 -0.039 0.000 2.197 54 N HA 0.112 4.852 4.740 0.000 0.000 0.184 54 N C 2.094 177.563 175.510 -0.068 0.000 1.030 54 N CA 0.824 53.848 53.050 -0.043 0.000 0.851 54 N CB -0.283 38.186 38.487 -0.029 0.000 1.003 54 N HN 0.488 nan 8.380 nan 0.000 0.430 55 A N 1.498 124.277 122.820 -0.068 0.000 1.948 55 A HA -0.119 4.201 4.320 0.000 0.000 0.220 55 A C 2.320 179.800 177.584 -0.173 0.000 1.177 55 A CA 1.878 53.864 52.037 -0.086 0.000 0.636 55 A CB -0.830 18.142 19.000 -0.048 0.000 0.815 55 A HN 0.372 nan 8.150 nan 0.000 0.449 56 A N -0.419 122.265 122.820 -0.226 0.000 1.855 56 A HA -0.146 4.174 4.320 0.000 0.000 0.215 56 A C 2.229 179.559 177.584 -0.423 0.000 1.191 56 A CA 1.438 53.198 52.037 -0.463 0.000 0.613 56 A CB -0.542 18.235 19.000 -0.372 0.000 0.829 56 A HN 0.520 nan 8.150 nan 0.000 0.442 57 R N -0.473 119.921 120.500 -0.177 0.000 2.113 57 R HA -0.222 4.118 4.340 0.000 0.000 0.244 57 R C 2.474 178.747 176.300 -0.045 0.000 1.142 57 R CA 1.452 57.518 56.100 -0.057 0.000 0.953 57 R CB -0.625 29.663 30.300 -0.020 0.000 0.860 57 R HN 0.555 nan 8.270 nan 0.000 0.438 58 A N 1.528 124.304 122.820 -0.074 0.000 1.829 58 A HA -0.209 4.111 4.320 0.000 0.000 0.216 58 A C 2.096 179.655 177.584 -0.042 0.000 1.207 58 A CA 1.437 53.447 52.037 -0.045 0.000 0.622 58 A CB -0.997 17.972 19.000 -0.052 0.000 0.846 58 A HN 0.292 nan 8.150 nan 0.000 0.447 59 L N -0.619 120.533 121.223 -0.117 0.000 2.077 59 L HA -0.277 4.063 4.340 0.000 0.000 0.231 59 L C 2.286 179.213 176.870 0.096 0.000 1.100 59 L CA 2.592 57.372 54.840 -0.101 0.000 0.819 59 L CB -0.999 40.869 42.059 -0.318 0.000 0.913 59 L HN 0.501 nan 8.230 nan 0.000 0.446 60 F N -1.333 118.619 119.950 0.004 0.000 2.407 60 F HA -0.059 4.468 4.527 0.000 0.000 0.299 60 F C 2.304 178.107 175.800 0.006 0.000 1.097 60 F CA 0.156 58.159 58.000 0.006 0.000 1.422 60 F CB -0.363 38.642 39.000 0.010 0.000 1.067 60 F HN 0.318 nan 8.300 nan 0.000 0.539 61 A N -0.200 122.726 122.820 0.177 0.000 2.021 61 A HA -0.098 4.222 4.320 0.000 0.000 0.216 61 A C 1.932 179.562 177.584 0.076 0.000 1.163 61 A CA 0.976 53.074 52.037 0.102 0.000 0.676 61 A CB -0.375 18.664 19.000 0.065 0.000 0.818 61 A HN 0.359 nan 8.150 nan 0.000 0.453 62 E N 0.019 120.265 120.200 0.077 0.000 2.014 62 E HA -0.058 4.292 4.350 0.000 0.000 0.190 62 E C 0.515 177.154 176.600 0.064 0.000 0.980 62 E CA 0.582 57.015 56.400 0.054 0.000 0.807 62 E CB -0.005 29.719 29.700 0.040 0.000 0.770 62 E HN 0.626 nan 8.360 nan 0.000 0.451 63 Q N 1.286 121.145 119.800 0.097 0.000 2.509 63 Q HA 0.161 4.501 4.340 0.000 0.000 0.230 63 Q C -2.065 173.989 176.000 0.090 0.000 1.089 63 Q CA -1.620 54.234 55.803 0.085 0.000 0.901 63 Q CB 1.622 30.419 28.738 0.098 0.000 1.208 63 Q HN 0.298 nan 8.270 nan 0.000 0.529 64 P HA -0.088 nan 4.420 nan 0.000 0.257 64 P C 0.595 177.879 177.300 -0.028 0.000 1.281 64 P CA 0.390 63.500 63.100 0.017 0.000 0.826 64 P CB 0.545 32.256 31.700 0.020 0.000 1.237 65 Q N 0.040 119.826 119.800 -0.024 0.000 2.389 65 Q HA 0.019 4.359 4.340 0.000 0.000 0.204 65 Q C 1.774 177.731 176.000 -0.071 0.000 0.944 65 Q CA 0.799 56.575 55.803 -0.045 0.000 0.908 65 Q CB -1.214 27.506 28.738 -0.029 0.000 1.002 65 Q HN 0.296 nan 8.270 nan 0.000 0.493 66 L N 1.078 122.249 121.223 -0.088 0.000 2.376 66 L HA 0.038 4.378 4.340 0.000 0.000 0.219 66 L C 2.260 179.011 176.870 -0.199 0.000 1.133 66 L CA 0.852 55.612 54.840 -0.134 0.000 0.816 66 L CB -0.452 41.520 42.059 -0.144 0.000 0.933 66 L HN 0.232 nan 8.230 nan 0.000 0.449 67 I N -4.237 116.203 120.570 -0.216 0.000 3.883 67 I HA 0.096 4.266 4.170 0.000 0.000 0.326 67 I C 0.565 176.640 176.117 -0.071 0.000 1.283 67 I CA -0.201 61.002 61.300 -0.161 0.000 1.161 67 I CB -0.032 37.847 38.000 -0.202 0.000 1.012 67 I HN 0.036 nan 8.210 nan 0.000 0.421 68 Q N 2.849 122.577 119.800 -0.119 0.000 2.352 68 Q HA 0.336 4.676 4.340 0.000 0.000 0.260 68 Q C -2.278 173.511 176.000 -0.351 0.000 0.976 68 Q CA -2.092 53.605 55.803 -0.177 0.000 0.881 68 Q CB 0.054 28.712 28.738 -0.134 0.000 1.235 68 Q HN 0.071 nan 8.270 nan 0.000 0.419 69 P HA -0.090 nan 4.420 nan 0.000 0.257 69 P C 0.645 177.617 177.300 -0.548 0.000 1.162 69 P CA 1.599 64.009 63.100 -1.151 0.000 0.762 69 P CB 0.190 31.435 31.700 -0.759 0.000 0.753 70 G N 2.426 110.999 108.800 -0.377 0.000 2.308 70 G HA2 -0.173 3.787 3.960 0.000 0.000 0.221 70 G HA3 -0.173 3.787 3.960 0.000 0.000 0.221 70 G C 0.680 175.566 174.900 -0.023 0.000 1.032 70 G CA -0.243 44.803 45.100 -0.090 0.000 0.623 70 G HN 0.871 nan 8.290 nan 0.000 0.506 71 G N 0.858 109.625 108.800 -0.055 0.000 2.287 71 G HA2 0.307 4.267 3.960 0.000 0.000 0.235 71 G HA3 0.307 4.267 3.960 0.000 0.000 0.235 71 G C 0.529 175.439 174.900 0.016 0.000 1.258 71 G CA 0.722 45.804 45.100 -0.030 0.000 0.884 71 G HN 0.640 nan 8.290 nan 0.000 0.518 76 Y N 2.881 123.103 120.300 -0.129 0.000 2.550 76 Y HA 0.387 4.937 4.550 -0.000 0.000 0.343 76 Y C 0.981 176.844 175.900 -0.062 0.000 1.245 76 Y CA 1.789 59.827 58.100 -0.104 0.000 1.462 76 Y CB 0.363 38.774 38.460 -0.082 0.000 1.340 76 Y HN 1.423 nan 8.280 nan 0.000 0.604 77 T N 1.848 115.846 114.554 -0.926 0.000 0.550 77 T HA -0.219 4.131 4.350 0.000 0.000 0.773 77 T C 0.495 175.020 174.700 -0.292 0.000 0.992 77 T CA 0.461 62.151 62.100 -0.684 0.000 4.071 77 T CB -1.502 67.053 68.868 -0.522 0.000 2.300 77 T HN 1.030 nan 8.240 nan 0.000 0.397 78 N N 1.658 120.232 118.700 -0.210 0.000 2.069 78 N HA -0.300 4.440 4.740 0.000 0.000 0.196 78 N C 2.259 177.726 175.510 -0.073 0.000 1.024 78 N CA 1.629 54.617 53.050 -0.104 0.000 0.869 78 N CB -0.158 38.283 38.487 -0.076 0.000 1.035 78 N HN 0.537 nan 8.380 nan 0.000 0.434 79 R N 1.409 121.858 120.500 -0.085 0.000 2.136 79 R HA -0.170 4.170 4.340 0.000 0.000 0.242 79 R C 2.043 178.326 176.300 -0.029 0.000 1.131 79 R CA 1.779 57.849 56.100 -0.050 0.000 0.937 79 R CB -0.394 29.872 30.300 -0.056 0.000 0.863 79 R HN 0.348 nan 8.270 nan 0.000 0.435 80 R N -0.515 119.960 120.500 -0.042 0.000 2.115 80 R HA -0.102 4.238 4.340 0.000 0.000 0.226 80 R C 2.277 178.588 176.300 0.018 0.000 1.100 80 R CA 1.326 57.422 56.100 -0.007 0.000 0.980 80 R CB -0.322 29.970 30.300 -0.013 0.000 0.875 80 R HN 0.152 nan 8.270 nan 0.000 0.445 81 M N 0.986 120.587 119.600 0.001 0.000 2.080 81 M HA -0.134 4.346 4.480 0.000 0.000 0.260 81 M C 2.081 178.428 176.300 0.078 0.000 1.068 81 M CA 1.846 57.180 55.300 0.057 0.000 1.109 81 M CB -0.467 32.152 32.600 0.032 0.000 1.342 81 M HN 0.126 nan 8.290 nan 0.000 0.405 82 A N -0.354 122.491 122.820 0.041 0.000 1.858 82 A HA 0.043 4.363 4.320 0.000 0.000 0.216 82 A C 2.388 180.002 177.584 0.049 0.000 1.190 82 A CA 2.303 54.364 52.037 0.040 0.000 0.617 82 A CB -1.555 17.458 19.000 0.021 0.000 0.827 82 A HN 0.667 nan 8.150 nan 0.000 0.443 83 A N -1.321 121.527 122.820 0.048 0.000 2.019 83 A HA -0.182 4.138 4.320 0.000 0.000 0.219 83 A C 2.346 179.978 177.584 0.080 0.000 1.164 83 A CA 1.695 53.768 52.037 0.060 0.000 0.644 83 A CB -1.311 17.723 19.000 0.057 0.000 0.805 83 A HN 0.739 nan 8.150 nan 0.000 0.449 84 C N -0.510 118.842 119.300 0.087 0.000 2.473 84 C HA -0.014 4.446 4.460 0.000 0.000 0.279 84 C C 2.632 177.672 174.990 0.083 0.000 1.250 84 C CA 1.152 60.231 59.018 0.102 0.000 1.713 84 C CB -1.544 26.296 27.740 0.165 0.000 2.066 84 C HN 0.602 nan 8.230 nan 0.000 0.474 85 L N 1.055 122.325 121.223 0.077 0.000 2.013 85 L HA -0.186 4.154 4.340 0.000 0.000 0.212 85 L C 3.010 179.904 176.870 0.040 0.000 1.073 85 L CA 2.116 56.982 54.840 0.043 0.000 0.753 85 L CB -1.035 41.049 42.059 0.042 0.000 0.890 85 L HN 0.400 nan 8.230 nan 0.000 0.432 86 R N 0.488 121.016 120.500 0.048 0.000 2.113 86 R HA -0.238 4.102 4.340 0.000 0.000 0.244 86 R C 1.825 178.159 176.300 0.057 0.000 1.142 86 R CA 2.492 58.619 56.100 0.045 0.000 0.953 86 R CB -0.556 29.773 30.300 0.048 0.000 0.860 86 R HN 0.352 nan 8.270 nan 0.000 0.438 87 D N 0.211 120.659 120.400 0.080 0.000 2.156 87 D HA -0.216 4.424 4.640 0.000 0.000 0.190 87 D C 2.100 178.449 176.300 0.082 0.000 0.998 87 D CA 2.054 56.120 54.000 0.109 0.000 0.842 87 D CB -0.360 40.537 40.800 0.162 0.000 0.974 87 D HN 0.224 nan 8.370 nan 0.000 0.447 88 M N 0.217 119.851 119.600 0.058 0.000 2.352 88 M HA -0.271 4.209 4.480 0.000 0.000 0.260 88 M C 2.262 178.571 176.300 0.015 0.000 1.068 88 M CA 1.933 57.251 55.300 0.030 0.000 1.082 88 M CB -0.579 32.024 32.600 0.005 0.000 1.262 88 M HN 0.094 nan 8.290 nan 0.000 0.444 89 E N 0.703 120.907 120.200 0.008 0.000 2.136 89 E HA -0.259 4.091 4.350 0.000 0.000 0.202 89 E C 1.756 178.340 176.600 -0.027 0.000 1.019 89 E CA 1.845 58.237 56.400 -0.013 0.000 0.819 89 E CB -0.228 29.467 29.700 -0.009 0.000 0.739 89 E HN 0.519 nan 8.360 nan 0.000 0.458 90 I N 0.632 121.213 120.570 0.019 0.000 2.127 90 I HA -0.326 3.844 4.170 0.000 0.000 0.241 90 I C 2.470 178.649 176.117 0.103 0.000 1.075 90 I CA 1.269 62.610 61.300 0.067 0.000 1.334 90 I CB -0.327 37.750 38.000 0.128 0.000 1.040 90 I HN 0.241 nan 8.210 nan 0.000 0.405 91 I N 0.094 120.706 120.570 0.070 0.000 2.163 91 I HA -0.322 3.848 4.170 0.000 0.000 0.243 91 I C 2.586 178.649 176.117 -0.091 0.000 1.085 91 I CA 1.235 62.551 61.300 0.027 0.000 1.347 91 I CB -0.423 37.571 38.000 -0.011 0.000 1.044 91 I HN 0.255 nan 8.210 nan 0.000 0.408 92 L N 1.304 122.450 121.223 -0.128 0.000 1.970 92 L HA -0.251 4.089 4.340 0.000 0.000 0.212 92 L C 2.724 179.436 176.870 -0.263 0.000 1.071 92 L CA 1.921 56.645 54.840 -0.193 0.000 0.751 92 L CB -0.753 41.255 42.059 -0.085 0.000 0.889 92 L HN 0.105 nan 8.230 nan 0.000 0.432 93 R N -2.026 118.293 120.500 -0.302 0.000 2.153 93 R HA -0.279 4.061 4.340 0.000 0.000 0.252 93 R C 2.231 177.908 176.300 -1.038 0.000 1.158 93 R CA 2.346 58.087 56.100 -0.599 0.000 0.975 93 R CB -0.515 29.448 30.300 -0.562 0.000 0.871 93 R HN 0.489 nan 8.270 nan 0.000 0.450 94 Y N -0.742 119.247 120.300 -0.518 0.000 2.395 94 Y HA -0.084 4.466 4.550 0.000 0.000 0.293 94 Y C 2.178 177.890 175.900 -0.313 0.000 1.123 94 Y CA 0.904 58.762 58.100 -0.404 0.000 1.227 94 Y CB 0.127 38.495 38.460 -0.154 0.000 1.012 94 Y HN -0.107 nan 8.280 nan 0.000 0.552 95 V N -0.381 119.396 119.914 -0.228 0.000 2.261 95 V HA -0.325 3.795 4.120 0.000 0.000 0.246 95 V C 2.509 178.495 176.094 -0.180 0.000 1.047 95 V CA 2.363 64.523 62.300 -0.234 0.000 1.015 95 V CB -1.538 30.054 31.823 -0.385 0.000 0.642 95 V HN 0.581 nan 8.190 nan 0.000 0.446 96 T N -1.292 113.140 114.554 -0.203 0.000 2.653 96 T HA -0.336 4.014 4.350 0.000 0.000 0.268 96 T C 1.829 176.521 174.700 -0.013 0.000 1.035 96 T CA 2.342 64.376 62.100 -0.110 0.000 1.154 96 T CB -0.754 68.012 68.868 -0.170 0.000 0.862 96 T HN 0.388 nan 8.240 nan 0.000 0.441 97 Y N 2.541 122.771 120.300 -0.116 0.000 2.070 97 Y HA 0.125 4.675 4.550 -0.000 0.000 0.280 97 Y C 3.267 179.091 175.900 -0.127 0.000 1.148 97 Y CA 0.105 58.142 58.100 -0.105 0.000 1.125 97 Y CB -1.677 36.722 38.460 -0.101 0.000 0.975 97 Y HN 0.375 nan 8.280 nan 0.000 0.492 98 A N 0.313 123.112 122.820 -0.035 0.000 1.917 98 A HA -0.219 4.101 4.320 0.000 0.000 0.219 98 A C 2.414 179.766 177.584 -0.387 0.000 1.182 98 A CA 2.095 53.938 52.037 -0.324 0.000 0.633 98 A CB -1.219 17.392 19.000 -0.649 0.000 0.819 98 A HN 0.478 nan 8.150 nan 0.000 0.448 99 I N -1.262 119.171 120.570 -0.228 0.000 2.113 99 I HA -0.256 3.914 4.170 0.000 0.000 0.238 99 I C 2.470 178.625 176.117 0.064 0.000 1.070 99 I CA 1.577 62.887 61.300 0.016 0.000 1.332 99 I CB -0.333 37.733 38.000 0.110 0.000 1.044 99 I HN 0.402 nan 8.210 nan 0.000 0.402 100 L N 0.888 122.147 121.223 0.060 0.000 2.081 100 L HA -0.237 4.103 4.340 0.000 0.000 0.212 100 L C 2.480 179.396 176.870 0.077 0.000 1.080 100 L CA 2.098 56.984 54.840 0.077 0.000 0.754 100 L CB -0.430 41.677 42.059 0.080 0.000 0.893 100 L HN 0.233 nan 8.230 nan 0.000 0.433 101 A N -1.074 121.774 122.820 0.047 0.000 2.016 101 A HA 0.202 4.522 4.320 0.000 0.000 0.217 101 A C 1.783 179.407 177.584 0.066 0.000 1.162 101 A CA 0.840 52.908 52.037 0.053 0.000 0.662 101 A CB -0.881 18.127 19.000 0.014 0.000 0.812 101 A HN 0.789 nan 8.150 nan 0.000 0.450 102 G N -0.925 107.915 108.800 0.066 0.000 2.221 102 G HA2 -0.163 3.797 3.960 0.000 0.000 0.265 102 G HA3 -0.163 3.797 3.960 0.000 0.000 0.265 102 G C -0.253 174.732 174.900 0.141 0.000 1.041 102 G CA 0.709 45.892 45.100 0.138 0.000 0.807 102 G HN 0.885 nan 8.290 nan 0.000 0.502 103 D N -1.761 118.679 120.400 0.067 0.000 2.878 103 D HA 0.487 5.127 4.640 0.000 0.000 0.211 103 D C 1.157 177.431 176.300 -0.044 0.000 1.271 103 D CA 0.364 54.408 54.000 0.074 0.000 0.845 103 D CB 0.522 41.348 40.800 0.045 0.000 1.679 103 D HN 0.305 nan 8.370 nan 0.000 0.536 104 S N 1.726 117.465 115.700 0.065 0.000 2.507 104 S HA -0.093 4.377 4.470 0.000 0.000 0.235 104 S C 1.875 176.473 174.600 -0.004 0.000 0.988 104 S CA 0.965 59.163 58.200 -0.003 0.000 0.944 104 S CB -0.059 63.252 63.200 0.185 0.000 0.762 104 S HN 0.358 nan 8.310 nan 0.000 0.526 105 S N 1.570 117.277 115.700 0.012 0.000 2.433 105 S HA -0.256 4.214 4.470 0.000 0.000 0.270 105 S C 1.893 176.495 174.600 0.004 0.000 1.068 105 S CA 2.400 60.605 58.200 0.009 0.000 1.375 105 S CB -1.308 61.898 63.200 0.011 0.000 1.255 105 S HN 0.858 nan 8.310 nan 0.000 0.442 106 V N 2.611 122.534 119.914 0.015 0.000 2.226 106 V HA -0.240 3.880 4.120 0.000 0.000 0.254 106 V C 2.272 178.397 176.094 0.052 0.000 1.065 106 V CA 2.850 65.181 62.300 0.052 0.000 1.039 106 V CB -1.070 30.814 31.823 0.100 0.000 0.653 106 V HN 0.678 nan 8.190 nan 0.000 0.450 107 L N 1.230 122.488 121.223 0.057 0.000 1.997 107 L HA -0.307 4.033 4.340 0.000 0.000 0.227 107 L C 2.314 179.142 176.870 -0.070 0.000 1.087 107 L CA 3.102 57.952 54.840 0.016 0.000 0.797 107 L CB -1.618 40.423 42.059 -0.029 0.000 0.902 107 L HN 0.595 nan 8.230 nan 0.000 0.441 108 D N -0.447 119.928 120.400 -0.042 0.000 2.103 108 D HA -0.201 4.439 4.640 0.000 0.000 0.190 108 D C 1.831 178.084 176.300 -0.079 0.000 0.997 108 D CA 1.797 55.767 54.000 -0.050 0.000 0.833 108 D CB -0.446 40.343 40.800 -0.017 0.000 0.961 108 D HN 0.487 nan 8.370 nan 0.000 0.447 109 D N 0.530 120.893 120.400 -0.062 0.000 2.087 109 D HA -0.119 4.521 4.640 0.000 0.000 0.192 109 D C 1.926 178.159 176.300 -0.112 0.000 0.993 109 D CA 0.983 54.943 54.000 -0.066 0.000 0.828 109 D CB -0.225 40.553 40.800 -0.036 0.000 0.968 109 D HN 0.227 nan 8.370 nan 0.000 0.448 110 R N -0.899 119.511 120.500 -0.150 0.000 2.320 110 R HA 0.183 4.523 4.340 0.000 0.000 0.211 110 R C 1.174 177.152 176.300 -0.537 0.000 0.931 110 R CA -0.083 55.868 56.100 -0.249 0.000 1.071 110 R CB 0.370 30.598 30.300 -0.120 0.000 1.025 110 R HN 0.227 nan 8.270 nan 0.000 0.495 111 C N -1.312 117.709 119.300 -0.464 0.000 3.071 111 C HA 0.212 4.672 4.460 0.000 0.000 0.408 111 C C 2.065 176.902 174.990 -0.255 0.000 1.708 111 C CA -0.223 58.498 59.018 -0.495 0.000 2.195 111 C CB -0.333 27.010 27.740 -0.662 0.000 2.436 111 C HN 0.327 nan 8.230 nan 0.000 0.572 112 L N 2.155 123.271 121.223 -0.180 0.000 2.017 112 L HA -0.063 4.277 4.340 0.000 0.000 0.208 112 L C 1.164 177.974 176.870 -0.100 0.000 1.073 112 L CA 1.617 56.393 54.840 -0.108 0.000 0.745 112 L CB -1.165 40.857 42.059 -0.062 0.000 0.894 112 L HN 0.625 nan 8.230 nan 0.000 0.432 113 N N 1.265 119.907 118.700 -0.098 0.000 2.160 113 N HA -0.161 4.579 4.740 0.000 0.000 0.283 113 N C 1.040 176.498 175.510 -0.087 0.000 1.363 113 N CA 1.093 54.096 53.050 -0.080 0.000 0.848 113 N CB 0.384 38.825 38.487 -0.077 0.000 1.127 113 N HN 0.494 nan 8.380 nan 0.000 0.493 114 G N 3.561 112.319 108.800 -0.070 0.000 2.196 114 G HA2 -0.308 3.652 3.960 0.000 0.000 0.268 114 G HA3 -0.308 3.652 3.960 0.000 0.000 0.268 114 G C 0.909 175.746 174.900 -0.105 0.000 0.975 114 G CA 0.511 45.568 45.100 -0.073 0.000 0.648 114 G HN 0.615 nan 8.290 nan 0.000 0.538 115 L N -0.013 121.131 121.223 -0.133 0.000 2.131 115 L HA -0.003 4.337 4.340 0.000 0.000 0.210 115 L C 2.941 179.696 176.870 -0.192 0.000 1.092 115 L CA 2.242 56.947 54.840 -0.224 0.000 0.759 115 L CB -0.279 41.649 42.059 -0.219 0.000 0.903 115 L HN 0.491 nan 8.230 nan 0.000 0.435 116 R N 0.012 120.470 120.500 -0.070 0.000 2.096 116 R HA -0.231 4.109 4.340 0.000 0.000 0.240 116 R C 1.988 178.289 176.300 0.001 0.000 1.139 116 R CA 2.102 58.206 56.100 0.005 0.000 0.952 116 R CB -0.321 29.987 30.300 0.014 0.000 0.854 116 R HN 0.458 nan 8.270 nan 0.000 0.436 117 E N 0.141 120.322 120.200 -0.031 0.000 2.077 117 E HA -0.138 4.212 4.350 0.000 0.000 0.193 117 E C 2.031 178.609 176.600 -0.036 0.000 0.989 117 E CA 1.756 58.142 56.400 -0.023 0.000 0.800 117 E CB -0.850 28.831 29.700 -0.031 0.000 0.746 117 E HN 0.394 nan 8.360 nan 0.000 0.452 118 T N 1.558 116.047 114.554 -0.108 0.000 2.570 118 T HA -0.206 4.144 4.350 0.000 0.000 0.266 118 T C 1.833 176.487 174.700 -0.077 0.000 1.071 118 T CA 1.912 63.921 62.100 -0.151 0.000 1.172 118 T CB -0.641 68.044 68.868 -0.304 0.000 0.864 118 T HN 0.136 nan 8.240 nan 0.000 0.421 119 Y N 2.105 122.408 120.300 0.004 0.000 2.207 119 Y HA -0.133 4.417 4.550 0.000 0.000 0.287 119 Y C 2.755 178.661 175.900 0.011 0.000 1.156 119 Y CA 0.462 58.568 58.100 0.010 0.000 1.182 119 Y CB -0.932 37.536 38.460 0.014 0.000 0.979 119 Y HN 0.371 nan 8.280 nan 0.000 0.521 120 Q N -0.506 119.385 119.800 0.151 0.000 1.975 120 Q HA -0.231 4.109 4.340 0.000 0.000 0.205 120 Q C 2.650 178.689 176.000 0.066 0.000 0.990 120 Q CA 1.636 57.493 55.803 0.090 0.000 0.845 120 Q CB -0.573 28.199 28.738 0.056 0.000 0.913 120 Q HN 0.491 nan 8.270 nan 0.000 0.420 121 A N 1.048 123.895 122.820 0.044 0.000 1.927 121 A HA -0.207 4.113 4.320 0.000 0.000 0.220 121 A C 2.053 179.664 177.584 0.044 0.000 1.185 121 A CA 1.519 53.574 52.037 0.031 0.000 0.639 121 A CB -0.827 18.181 19.000 0.013 0.000 0.820 121 A HN 0.335 nan 8.150 nan 0.000 0.451 122 L N -1.091 120.173 121.223 0.069 0.000 2.478 122 L HA 0.121 4.461 4.340 0.000 0.000 0.223 122 L C 1.476 178.394 176.870 0.080 0.000 1.140 122 L CA 0.439 55.329 54.840 0.083 0.000 0.842 122 L CB -0.494 41.646 42.059 0.135 0.000 0.953 122 L HN 0.619 nan 8.230 nan 0.000 0.452 123 G N 1.127 109.974 108.800 0.079 0.000 2.370 123 G HA2 -0.233 3.727 3.960 0.000 0.000 0.295 123 G HA3 -0.233 3.727 3.960 0.000 0.000 0.295 123 G C -0.039 174.896 174.900 0.058 0.000 1.045 123 G CA 0.276 45.411 45.100 0.059 0.000 1.199 123 G HN 0.232 nan 8.290 nan 0.000 0.513 124 T N 2.491 117.092 114.554 0.078 0.000 2.809 124 T HA 0.566 4.916 4.350 0.000 0.000 0.284 124 T C -2.053 172.635 174.700 -0.020 0.000 0.992 124 T CA -0.991 61.115 62.100 0.010 0.000 0.957 124 T CB 2.647 71.503 68.868 -0.019 0.000 0.942 124 T HN 0.235 nan 8.240 nan 0.000 0.439 125 P HA 0.071 nan 4.420 nan 0.000 0.257 125 P C 1.149 178.417 177.300 -0.053 0.000 1.227 125 P CA 0.052 63.135 63.100 -0.029 0.000 0.981 125 P CB 0.049 31.736 31.700 -0.021 0.000 1.044 126 G N 3.389 112.193 108.800 0.007 0.000 2.527 126 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 126 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 126 G C 1.466 176.382 174.900 0.026 0.000 1.117 126 G CA 0.811 45.938 45.100 0.044 0.000 0.759 126 G HN 0.559 nan 8.290 nan 0.000 0.556 127 S N -0.451 115.256 115.700 0.013 0.000 2.458 127 S HA 0.070 4.540 4.470 0.000 0.000 0.223 127 S C 2.242 176.846 174.600 0.007 0.000 1.019 127 S CA 1.101 59.311 58.200 0.016 0.000 0.937 127 S CB -0.011 63.199 63.200 0.017 0.000 0.788 127 S HN 0.134 nan 8.310 nan 0.000 0.511 128 S N 1.181 116.876 115.700 -0.008 0.000 2.461 128 S HA 0.146 4.616 4.470 0.000 0.000 0.228 128 S C 1.654 176.240 174.600 -0.023 0.000 1.005 128 S CA 0.669 58.867 58.200 -0.003 0.000 0.942 128 S CB -0.147 63.056 63.200 0.005 0.000 0.776 128 S HN 0.392 nan 8.310 nan 0.000 0.514 129 V N 1.584 121.460 119.914 -0.064 0.000 2.788 129 V HA -0.002 4.118 4.120 0.000 0.000 0.251 129 V C 2.488 178.582 176.094 0.000 0.000 1.068 129 V CA 1.318 63.569 62.300 -0.081 0.000 1.090 129 V CB -0.744 30.966 31.823 -0.188 0.000 0.710 129 V HN 0.513 nan 8.190 nan 0.000 0.467 130 A N -0.109 122.723 122.820 0.020 0.000 1.898 130 A HA -0.131 4.189 4.320 0.000 0.000 0.216 130 A C 2.335 179.943 177.584 0.040 0.000 1.181 130 A CA 1.867 53.930 52.037 0.043 0.000 0.620 130 A CB -0.543 18.483 19.000 0.043 0.000 0.819 130 A HN 0.326 nan 8.150 nan 0.000 0.442 131 V N -0.026 119.902 119.914 0.024 0.000 2.407 131 V HA -0.251 3.869 4.120 0.000 0.000 0.248 131 V C 3.028 179.128 176.094 0.010 0.000 1.055 131 V CA 1.870 64.180 62.300 0.018 0.000 1.049 131 V CB -1.236 30.595 31.823 0.014 0.000 0.662 131 V HN 0.605 nan 8.190 nan 0.000 0.455 132 A N -0.087 122.730 122.820 -0.003 0.000 1.933 132 A HA -0.152 4.168 4.320 0.000 0.000 0.218 132 A C 2.172 179.773 177.584 0.027 0.000 1.175 132 A CA 1.802 53.822 52.037 -0.027 0.000 0.628 132 A CB -0.462 18.505 19.000 -0.054 0.000 0.814 132 A HN 0.516 nan 8.150 nan 0.000 0.444 133 I N -1.239 119.371 120.570 0.067 0.000 2.110 133 I HA -0.302 3.868 4.170 0.000 0.000 0.236 133 I C 2.751 178.991 176.117 0.205 0.000 1.068 133 I CA 1.725 63.116 61.300 0.152 0.000 1.333 133 I CB -0.712 37.370 38.000 0.136 0.000 1.054 133 I HN 0.316 nan 8.210 nan 0.000 0.402 134 Q N 0.992 120.870 119.800 0.129 0.000 2.142 134 Q HA -0.274 4.066 4.340 0.000 0.000 0.213 134 Q C 2.209 178.223 176.000 0.022 0.000 1.004 134 Q CA 2.073 57.921 55.803 0.075 0.000 0.883 134 Q CB -0.093 28.668 28.738 0.038 0.000 0.939 134 Q HN 0.241 nan 8.270 nan 0.000 0.413 135 K N -0.273 120.138 120.400 0.017 0.000 2.063 135 K HA -0.128 4.192 4.320 0.000 0.000 0.208 135 K C 1.988 178.577 176.600 -0.018 0.000 1.048 135 K CA 1.468 57.746 56.287 -0.016 0.000 0.928 135 K CB -0.305 32.177 32.500 -0.029 0.000 0.713 135 K HN 0.411 nan 8.250 nan 0.000 0.442 136 M N 0.494 120.130 119.600 0.060 0.000 2.175 136 M HA -0.132 4.348 4.480 0.000 0.000 0.264 136 M C 2.307 178.536 176.300 -0.118 0.000 1.063 136 M CA 1.301 56.674 55.300 0.122 0.000 1.119 136 M CB -0.316 32.496 32.600 0.354 0.000 1.377 136 M HN 0.083 nan 8.290 nan 0.000 0.415 137 K N 0.934 121.088 120.400 -0.410 0.000 2.009 137 K HA -0.219 4.101 4.320 0.000 0.000 0.210 137 K C 1.320 177.570 176.600 -0.584 0.000 1.049 137 K CA 2.175 57.724 56.287 -1.229 0.000 0.929 137 K CB -0.054 32.011 32.500 -0.725 0.000 0.714 137 K HN 0.156 nan 8.250 nan 0.000 0.440 138 D N 0.430 120.654 120.400 -0.294 0.000 2.092 138 D HA -0.181 4.459 4.640 0.000 0.000 0.193 138 D C 1.844 178.052 176.300 -0.154 0.000 0.994 138 D CA 1.694 55.585 54.000 -0.182 0.000 0.828 138 D CB -0.463 40.272 40.800 -0.109 0.000 0.963 138 D HN 0.411 nan 8.370 nan 0.000 0.450 139 A N 1.025 123.769 122.820 -0.127 0.000 1.865 139 A HA -0.085 4.235 4.320 0.000 0.000 0.217 139 A C 2.338 179.867 177.584 -0.091 0.000 1.191 139 A CA 2.694 54.682 52.037 -0.082 0.000 0.623 139 A CB -1.053 17.918 19.000 -0.047 0.000 0.826 139 A HN 0.243 nan 8.150 nan 0.000 0.444 140 A N -0.146 122.595 122.820 -0.133 0.000 1.917 140 A HA -0.135 4.185 4.320 0.000 0.000 0.219 140 A C 2.070 179.585 177.584 -0.115 0.000 1.182 140 A CA 1.828 53.803 52.037 -0.104 0.000 0.633 140 A CB -0.536 18.381 19.000 -0.138 0.000 0.819 140 A HN 0.446 nan 8.150 nan 0.000 0.448 141 I N -0.331 120.125 120.570 -0.189 0.000 2.163 141 I HA -0.207 3.963 4.170 0.000 0.000 0.240 141 I C 3.042 179.113 176.117 -0.076 0.000 1.081 141 I CA 1.370 62.593 61.300 -0.130 0.000 1.353 141 I CB -1.710 36.195 38.000 -0.158 0.000 1.054 141 I HN 0.372 nan 8.210 nan 0.000 0.407 142 A N 1.343 124.116 122.820 -0.077 0.000 1.915 142 A HA -0.242 4.078 4.320 0.000 0.000 0.220 142 A C 2.359 179.923 177.584 -0.034 0.000 1.198 142 A CA 2.017 54.024 52.037 -0.050 0.000 0.647 142 A CB -0.904 18.067 19.000 -0.049 0.000 0.825 142 A HN 0.429 nan 8.150 nan 0.000 0.456 143 I N -0.942 119.609 120.570 -0.032 0.000 2.233 143 I HA -0.189 3.981 4.170 0.000 0.000 0.243 143 I C 3.009 179.121 176.117 -0.008 0.000 1.093 143 I CA 0.871 62.161 61.300 -0.016 0.000 1.380 143 I CB -0.492 37.502 38.000 -0.011 0.000 1.067 143 I HN 0.375 nan 8.210 nan 0.000 0.413 144 A N 0.973 123.788 122.820 -0.008 0.000 1.865 144 A HA -0.271 4.049 4.320 0.000 0.000 0.217 144 A C 1.975 179.560 177.584 0.001 0.000 1.191 144 A CA 2.354 54.394 52.037 0.005 0.000 0.623 144 A CB -0.848 18.161 19.000 0.014 0.000 0.826 144 A HN 0.422 nan 8.150 nan 0.000 0.444 145 N N 0.345 119.039 118.700 -0.009 0.000 2.521 145 N HA -0.017 4.723 4.740 0.000 0.000 0.188 145 N C -0.128 175.377 175.510 -0.009 0.000 1.146 145 N CA 0.351 53.396 53.050 -0.009 0.000 0.893 145 N CB -0.572 37.905 38.487 -0.017 0.000 0.975 145 N HN 0.532 nan 8.380 nan 0.000 0.451 146 D N -0.105 120.290 120.400 -0.008 0.000 2.493 146 D HA -0.033 4.607 4.640 0.000 0.000 0.240 146 D C -1.134 175.164 176.300 -0.003 0.000 1.142 146 D CA -1.149 52.847 54.000 -0.007 0.000 0.872 146 D CB 1.021 41.817 40.800 -0.007 0.000 1.173 146 D HN 0.170 nan 8.370 nan 0.000 0.467 147 P HA -0.104 nan 4.420 nan 0.000 0.222 147 P C -0.114 177.185 177.300 -0.000 0.000 1.153 147 P CA 0.291 63.390 63.100 -0.002 0.000 0.798 147 P CB 0.192 31.891 31.700 -0.003 0.000 0.796 148 N N 0.540 119.239 118.700 -0.001 0.000 2.260 148 N HA 0.047 4.787 4.740 0.000 0.000 0.230 148 N C 1.632 177.143 175.510 0.002 0.000 1.323 148 N CA 1.281 54.331 53.050 0.000 0.000 0.897 148 N CB -0.780 37.707 38.487 -0.001 0.000 1.146 148 N HN 0.086 nan 8.380 nan 0.000 0.460 149 G N -0.485 108.316 108.800 0.002 0.000 2.320 149 G HA2 -0.282 3.678 3.960 0.000 0.000 0.291 149 G HA3 -0.282 3.678 3.960 0.000 0.000 0.291 149 G C 0.141 175.044 174.900 0.005 0.000 0.994 149 G CA 1.173 46.275 45.100 0.004 0.000 0.760 149 G HN 0.588 nan 8.290 nan 0.000 0.514 150 I N -1.023 119.550 120.570 0.005 0.000 2.894 150 I HA 0.411 4.581 4.170 0.000 0.000 0.302 150 I C 0.082 176.203 176.117 0.007 0.000 1.188 150 I CA -0.896 60.408 61.300 0.007 0.000 1.014 150 I CB 1.749 39.754 38.000 0.008 0.000 1.242 150 I HN -0.045 nan 8.210 nan 0.000 0.430 151 T N 6.875 121.434 114.554 0.008 0.000 2.751 151 T HA 0.169 4.519 4.350 0.000 0.000 0.279 151 T C -2.278 172.426 174.700 0.007 0.000 0.941 151 T CA -0.580 61.525 62.100 0.008 0.000 1.192 151 T CB -0.656 68.218 68.868 0.009 0.000 0.883 151 T HN 0.333 nan 8.240 nan 0.000 0.534 152 P HA 0.293 nan 4.420 nan 0.000 0.260 152 P C 0.206 177.510 177.300 0.006 0.000 1.172 152 P CA 0.209 63.312 63.100 0.005 0.000 0.760 152 P CB 0.464 32.166 31.700 0.003 0.000 0.773 153 G N 1.387 110.191 108.800 0.006 0.000 2.495 153 G HA2 0.337 4.297 3.960 0.000 0.000 0.294 153 G HA3 0.337 4.297 3.960 0.000 0.000 0.294 153 G C -2.091 172.813 174.900 0.006 0.000 1.397 153 G CA -0.605 44.500 45.100 0.007 0.000 0.790 153 G HN 0.487 nan 8.290 nan 0.000 0.486 154 D N -1.295 119.109 120.400 0.006 0.000 2.198 154 D HA 0.584 5.224 4.640 0.000 0.000 0.245 154 D C 0.645 176.949 176.300 0.006 0.000 1.079 154 D CA -0.376 53.627 54.000 0.005 0.000 0.854 154 D CB 1.315 42.116 40.800 0.003 0.000 1.148 154 D HN 0.360 nan 8.370 nan 0.000 0.456 155 C N 1.846 121.149 119.300 0.004 0.000 3.785 155 C HA 0.077 4.537 4.460 0.000 0.000 0.312 155 C C 2.279 177.269 174.990 0.000 0.000 1.566 155 C CA 0.273 59.295 59.018 0.006 0.000 1.837 155 C CB -1.172 26.573 27.740 0.009 0.000 2.826 155 C HN 0.754 nan 8.230 nan 0.000 0.667 156 S N 2.885 118.581 115.700 -0.005 0.000 2.399 156 S HA -0.293 4.177 4.470 0.000 0.000 0.235 156 S C 1.957 176.548 174.600 -0.015 0.000 1.063 156 S CA 1.913 60.106 58.200 -0.012 0.000 1.070 156 S CB -0.637 62.556 63.200 -0.012 0.000 0.904 156 S HN 0.727 nan 8.310 nan 0.000 0.456 157 A N 2.240 125.053 122.820 -0.011 0.000 1.845 157 A HA 0.042 4.362 4.320 0.000 0.000 0.215 157 A C 2.283 179.857 177.584 -0.017 0.000 1.195 157 A CA 1.694 53.721 52.037 -0.016 0.000 0.616 157 A CB -1.092 17.902 19.000 -0.009 0.000 0.832 157 A HN 0.532 nan 8.150 nan 0.000 0.443 158 L N -1.418 119.805 121.223 -0.000 0.000 2.042 158 L HA -0.181 4.159 4.340 0.000 0.000 0.210 158 L C 2.402 179.279 176.870 0.010 0.000 1.076 158 L CA 2.645 57.494 54.840 0.015 0.000 0.749 158 L CB -0.537 41.542 42.059 0.033 0.000 0.893 158 L HN 0.375 nan 8.230 nan 0.000 0.432 159 M N -1.164 118.437 119.600 0.001 0.000 2.159 159 M HA -0.173 4.307 4.480 0.000 0.000 0.263 159 M C 2.585 178.867 176.300 -0.029 0.000 1.063 159 M CA 1.871 57.166 55.300 -0.009 0.000 1.110 159 M CB -0.711 31.879 32.600 -0.017 0.000 1.374 159 M HN 0.456 nan 8.290 nan 0.000 0.411 160 S N -0.624 115.053 115.700 -0.039 0.000 2.357 160 S HA -0.169 4.301 4.470 0.000 0.000 0.221 160 S C 1.954 176.496 174.600 -0.096 0.000 1.031 160 S CA 1.547 59.713 58.200 -0.058 0.000 0.982 160 S CB -0.351 62.817 63.200 -0.052 0.000 0.853 160 S HN 0.614 nan 8.310 nan 0.000 0.458 161 E N 0.402 120.534 120.200 -0.113 0.000 2.070 161 E HA -0.186 4.164 4.350 0.000 0.000 0.197 161 E C 1.995 178.382 176.600 -0.355 0.000 1.004 161 E CA 1.702 57.959 56.400 -0.238 0.000 0.805 161 E CB -0.312 29.304 29.700 -0.140 0.000 0.744 161 E HN 0.643 nan 8.360 nan 0.000 0.451 162 I N 0.906 121.433 120.570 -0.072 0.000 2.142 162 I HA -0.291 3.879 4.170 0.000 0.000 0.240 162 I C 2.668 178.880 176.117 0.158 0.000 1.078 162 I CA 1.104 62.492 61.300 0.146 0.000 1.343 162 I CB -0.463 37.649 38.000 0.186 0.000 1.046 162 I HN 0.221 nan 8.210 nan 0.000 0.405 163 A N 0.995 123.835 122.820 0.035 0.000 1.958 163 A HA -0.222 4.098 4.320 0.000 0.000 0.221 163 A C 2.397 180.024 177.584 0.071 0.000 1.178 163 A CA 2.180 54.234 52.037 0.028 0.000 0.642 163 A CB -1.577 17.396 19.000 -0.045 0.000 0.816 163 A HN 0.516 nan 8.150 nan 0.000 0.453 164 G N -1.211 107.550 108.800 -0.066 0.000 2.480 164 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 164 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 164 G C 1.398 176.307 174.900 0.014 0.000 1.200 164 G CA 1.313 46.352 45.100 -0.100 0.000 0.782 164 G HN 0.523 nan 8.290 nan 0.000 0.554 165 Y N 0.141 120.510 120.300 0.115 0.000 2.102 165 Y HA -0.105 4.445 4.550 0.000 0.000 0.280 165 Y C 2.598 178.542 175.900 0.072 0.000 1.178 165 Y CA 0.945 59.090 58.100 0.076 0.000 1.146 165 Y CB -1.235 37.262 38.460 0.061 0.000 0.968 165 Y HN 0.187 nan 8.280 nan 0.000 0.504 166 F N 0.552 120.605 119.950 0.173 0.000 2.065 166 F HA -0.278 4.249 4.527 0.000 0.000 0.298 166 F C 2.285 178.125 175.800 0.067 0.000 1.112 166 F CA 1.972 60.030 58.000 0.097 0.000 1.212 166 F CB -0.442 38.595 39.000 0.061 0.000 0.975 166 F HN 0.049 nan 8.300 nan 0.000 0.476 167 D N -0.433 120.118 120.400 0.253 0.000 2.104 167 D HA -0.206 4.434 4.640 0.000 0.000 0.194 167 D C 2.228 178.590 176.300 0.103 0.000 0.994 167 D CA 1.261 55.345 54.000 0.141 0.000 0.830 167 D CB -0.515 40.337 40.800 0.086 0.000 0.959 167 D HN 0.077 nan 8.370 nan 0.000 0.452 168 R N 1.075 121.637 120.500 0.102 0.000 2.134 168 R HA -0.214 4.126 4.340 0.000 0.000 0.248 168 R C 2.037 178.377 176.300 0.066 0.000 1.143 168 R CA 2.143 58.293 56.100 0.084 0.000 0.957 168 R CB -0.545 29.826 30.300 0.119 0.000 0.867 168 R HN 0.136 nan 8.270 nan 0.000 0.441 169 A N 0.008 122.866 122.820 0.063 0.000 1.898 169 A HA 0.049 4.369 4.320 0.000 0.000 0.216 169 A C 2.362 179.976 177.584 0.049 0.000 1.181 169 A CA 1.470 53.526 52.037 0.032 0.000 0.620 169 A CB -0.981 18.011 19.000 -0.014 0.000 0.819 169 A HN 0.535 nan 8.150 nan 0.000 0.442 170 A N -0.513 122.348 122.820 0.070 0.000 2.125 170 A HA 0.239 4.559 4.320 0.000 0.000 0.219 170 A C 2.238 179.859 177.584 0.062 0.000 1.156 170 A CA 1.820 53.902 52.037 0.075 0.000 0.671 170 A CB -0.602 18.453 19.000 0.093 0.000 0.794 170 A HN 0.885 nan 8.150 nan 0.000 0.459 171 A N -0.298 122.555 122.820 0.055 0.000 1.871 171 A HA 0.382 4.702 4.320 0.000 0.000 0.211 171 A C 2.435 180.044 177.584 0.042 0.000 1.207 171 A CA 1.296 53.359 52.037 0.045 0.000 0.620 171 A CB -1.129 17.894 19.000 0.039 0.000 0.860 171 A HN 1.101 nan 8.150 nan 0.000 0.450 172 A N -0.056 122.787 122.820 0.038 0.000 2.104 172 A HA -0.118 4.202 4.320 0.000 0.000 0.223 172 A C 2.126 179.735 177.584 0.042 0.000 1.164 172 A CA 2.771 54.826 52.037 0.029 0.000 0.659 172 A CB -0.989 18.020 19.000 0.015 0.000 0.808 172 A HN 1.205 nan 8.150 nan 0.000 0.465 173 V N -4.226 115.730 119.914 0.069 0.000 2.908 173 V HA 0.565 4.685 4.120 0.000 0.000 0.240 173 V C 1.530 177.680 176.094 0.092 0.000 1.117 173 V CA 0.255 62.622 62.300 0.111 0.000 1.133 173 V CB -1.372 30.567 31.823 0.193 0.000 0.857 173 V HN 0.601 nan 8.190 nan 0.000 0.478 174 A N 0.000 122.861 122.820 0.069 0.000 2.254 174 A HA 0.000 4.320 4.320 0.000 0.000 0.244 174 A CA 0.000 52.068 52.037 0.051 0.000 0.836 174 A CB 0.000 19.025 19.000 0.042 0.000 0.831 174 A HN 0.000 nan 8.150 nan 0.000 0.486