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 2p6s_1_G DATA FIRST_RESID 2 DATA SEQUENCE PQLTLDKTDI KILQVLQENG RLTNVELSER VALSPSPCLR RLKQLEDAGI DATA SEQUENCE VRQYAALLSP ESVNLGLQAF IRVSIRKAKD AREDFAASVR KWPEVLSCFA DATA SEQUENCE LTGETDYLLQ AFFTDXNAFS HFVLDTLLSH HGVQDAQSSF VLKEIKHTTS DATA SEQUENCE LPLNHLL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.287 177.300 -0.022 0.000 1.155 2 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 2 P CB 0.000 31.688 31.700 -0.020 0.000 0.726 3 Q N 1.647 121.437 119.800 -0.017 0.000 2.311 3 Q HA 0.082 4.422 4.340 -0.000 0.000 0.203 3 Q C 1.598 177.592 176.000 -0.011 0.000 0.954 3 Q CA 1.258 57.050 55.803 -0.018 0.000 0.885 3 Q CB -0.232 28.498 28.738 -0.013 0.000 0.963 3 Q HN 0.552 nan 8.270 nan 0.000 0.471 4 L N -3.391 117.829 121.223 -0.006 0.000 2.818 4 L HA 0.540 4.880 4.340 -0.000 0.000 0.243 4 L C 0.486 177.354 176.870 -0.003 0.000 1.185 4 L CA 0.414 55.252 54.840 -0.003 0.000 0.988 4 L CB 0.608 42.666 42.059 -0.000 0.000 1.292 4 L HN -0.117 nan 8.230 nan 0.000 0.519 5 T N -1.231 113.320 114.554 -0.005 0.000 3.098 5 T HA 0.396 4.746 4.350 -0.000 0.000 0.256 5 T C 0.416 175.112 174.700 -0.007 0.000 0.921 5 T CA -0.050 62.048 62.100 -0.004 0.000 0.916 5 T CB 0.350 69.218 68.868 -0.001 0.000 1.246 5 T HN 0.071 nan 8.240 nan 0.000 0.511 6 L N 4.300 125.516 121.223 -0.013 0.000 2.295 6 L HA 0.554 4.894 4.340 -0.000 0.000 0.281 6 L C -0.704 176.153 176.870 -0.022 0.000 1.018 6 L CA -1.047 53.782 54.840 -0.018 0.000 0.841 6 L CB 0.812 42.855 42.059 -0.027 0.000 1.218 6 L HN 0.280 nan 8.230 nan 0.000 0.424 7 D N 1.323 121.713 120.400 -0.016 0.000 2.388 7 D HA 0.231 4.871 4.640 -0.000 0.000 0.254 7 D C 0.946 177.235 176.300 -0.018 0.000 1.111 7 D CA -0.821 53.169 54.000 -0.016 0.000 0.993 7 D CB 0.997 41.791 40.800 -0.010 0.000 1.118 7 D HN 0.298 nan 8.370 nan 0.000 0.502 8 K N -0.575 119.815 120.400 -0.017 0.000 2.127 8 K HA -0.298 4.022 4.320 -0.000 0.000 0.212 8 K C 1.768 178.360 176.600 -0.012 0.000 1.050 8 K CA 2.585 58.862 56.287 -0.017 0.000 0.929 8 K CB -2.028 30.465 32.500 -0.012 0.000 0.715 8 K HN 0.652 nan 8.250 nan 0.000 0.457 9 T N -1.993 112.556 114.554 -0.008 0.000 2.942 9 T HA -0.032 4.318 4.350 -0.000 0.000 0.265 9 T C 1.346 176.044 174.700 -0.002 0.000 1.062 9 T CA 1.100 63.198 62.100 -0.003 0.000 1.139 9 T CB -0.399 68.468 68.868 -0.001 0.000 0.883 9 T HN 0.256 nan 8.240 nan 0.000 0.468 10 D N 1.232 121.630 120.400 -0.004 0.000 2.178 10 D HA 0.033 4.673 4.640 -0.000 0.000 0.202 10 D C 1.724 178.020 176.300 -0.005 0.000 0.974 10 D CA 0.643 54.642 54.000 -0.002 0.000 0.841 10 D CB -0.288 40.510 40.800 -0.004 0.000 0.953 10 D HN 0.287 nan 8.370 nan 0.000 0.478 11 I N 0.574 121.135 120.570 -0.015 0.000 2.315 11 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 11 I C 2.065 178.176 176.117 -0.010 0.000 1.117 11 I CA 1.151 62.438 61.300 -0.023 0.000 1.404 11 I CB -0.304 37.672 38.000 -0.040 0.000 1.071 11 I HN -0.155 nan 8.210 nan 0.000 0.419 12 K N 0.855 121.252 120.400 -0.005 0.000 2.097 12 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 12 K C 1.959 178.565 176.600 0.010 0.000 1.050 12 K CA 1.256 57.544 56.287 0.003 0.000 0.938 12 K CB -0.312 32.189 32.500 0.002 0.000 0.718 12 K HN 0.096 nan 8.250 nan 0.000 0.442 13 I N 0.969 121.546 120.570 0.012 0.000 2.118 13 I HA -0.296 3.874 4.170 -0.000 0.000 0.241 13 I C 2.088 178.222 176.117 0.029 0.000 1.070 13 I CA 1.513 62.826 61.300 0.022 0.000 1.327 13 I CB -0.861 37.153 38.000 0.023 0.000 1.034 13 I HN 0.195 nan 8.210 nan 0.000 0.405 14 L N -0.229 121.007 121.223 0.021 0.000 2.141 14 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 14 L C 2.616 179.499 176.870 0.021 0.000 1.094 14 L CA 1.045 55.897 54.840 0.021 0.000 0.763 14 L CB -0.631 41.432 42.059 0.007 0.000 0.908 14 L HN 0.303 nan 8.230 nan 0.000 0.437 15 Q N -0.460 119.350 119.800 0.017 0.000 2.050 15 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 15 Q C 2.382 178.397 176.000 0.025 0.000 0.980 15 Q CA 1.658 57.472 55.803 0.019 0.000 0.840 15 Q CB -0.126 28.621 28.738 0.014 0.000 0.898 15 Q HN 0.379 nan 8.270 nan 0.000 0.424 16 V N 0.853 120.783 119.914 0.027 0.000 2.407 16 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 16 V C 2.170 178.290 176.094 0.043 0.000 1.041 16 V CA 1.256 63.574 62.300 0.031 0.000 1.040 16 V CB -0.430 31.409 31.823 0.027 0.000 0.671 16 V HN 0.347 nan 8.190 nan 0.000 0.455 17 L N -0.472 120.785 121.223 0.057 0.000 2.131 17 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 17 L C 2.671 179.589 176.870 0.081 0.000 1.092 17 L CA 1.496 56.391 54.840 0.091 0.000 0.759 17 L CB -0.629 41.510 42.059 0.134 0.000 0.903 17 L HN 0.404 nan 8.230 nan 0.000 0.435 18 Q N -0.337 119.492 119.800 0.049 0.000 2.135 18 Q HA -0.278 4.062 4.340 -0.000 0.000 0.204 18 Q C 2.008 178.033 176.000 0.042 0.000 0.981 18 Q CA 1.899 57.723 55.803 0.035 0.000 0.856 18 Q CB 0.100 28.854 28.738 0.027 0.000 0.902 18 Q HN 0.404 nan 8.270 nan 0.000 0.425 19 E N -0.026 120.200 120.200 0.042 0.000 2.099 19 E HA 0.019 4.369 4.350 -0.000 0.000 0.191 19 E C -0.043 176.580 176.600 0.038 0.000 0.962 19 E CA 0.438 56.860 56.400 0.037 0.000 0.826 19 E CB 0.579 30.297 29.700 0.031 0.000 0.788 19 E HN 0.088 nan 8.360 nan 0.000 0.461 20 N N 0.480 119.205 118.700 0.042 0.000 2.976 20 N HA 0.179 4.919 4.740 -0.000 0.000 0.255 20 N C 0.033 175.576 175.510 0.055 0.000 1.312 20 N CA 0.210 53.283 53.050 0.038 0.000 0.897 20 N CB 1.312 39.815 38.487 0.027 0.000 1.184 20 N HN 0.186 nan 8.380 nan 0.000 0.497 21 G N 0.039 108.885 108.800 0.077 0.000 2.598 21 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.215 21 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.215 21 G C 1.278 176.231 174.900 0.089 0.000 1.131 21 G CA 0.178 45.361 45.100 0.139 0.000 0.785 21 G HN 0.310 nan 8.290 nan 0.000 0.539 22 R N -0.341 120.177 120.500 0.030 0.000 2.468 22 R HA 0.342 4.682 4.340 -0.000 0.000 0.280 22 R C 0.304 176.584 176.300 -0.034 0.000 0.963 22 R CA -0.366 55.722 56.100 -0.020 0.000 1.083 22 R CB -0.094 30.199 30.300 -0.011 0.000 1.200 22 R HN 0.223 nan 8.270 nan 0.000 0.541 23 L N 1.348 122.560 121.223 -0.019 0.000 2.492 23 L HA 0.015 4.355 4.340 -0.000 0.000 0.280 23 L C 0.951 177.796 176.870 -0.041 0.000 1.240 23 L CA 0.400 55.228 54.840 -0.020 0.000 0.831 23 L CB 0.519 42.576 42.059 -0.004 0.000 1.100 23 L HN 0.190 nan 8.230 nan 0.000 0.505 24 T N -2.073 112.461 114.554 -0.033 0.000 2.918 24 T HA 0.090 4.440 4.350 -0.000 0.000 0.283 24 T C 0.855 175.538 174.700 -0.030 0.000 1.001 24 T CA -0.614 61.463 62.100 -0.039 0.000 1.041 24 T CB 1.194 70.043 68.868 -0.031 0.000 1.028 24 T HN 0.620 nan 8.240 nan 0.000 0.511 25 N N 0.780 119.461 118.700 -0.032 0.000 2.091 25 N HA -0.204 4.536 4.740 -0.000 0.000 0.193 25 N C 1.809 177.311 175.510 -0.012 0.000 1.021 25 N CA 2.419 55.457 53.050 -0.021 0.000 0.862 25 N CB -0.833 37.642 38.487 -0.021 0.000 1.018 25 N HN 0.665 nan 8.380 nan 0.000 0.429 26 V N -2.261 117.645 119.914 -0.013 0.000 2.453 26 V HA -0.065 4.055 4.120 -0.000 0.000 0.247 26 V C 1.928 178.019 176.094 -0.006 0.000 1.048 26 V CA 1.680 63.975 62.300 -0.009 0.000 1.049 26 V CB -0.930 30.888 31.823 -0.009 0.000 0.672 26 V HN 0.235 nan 8.190 nan 0.000 0.457 27 E N 0.554 120.749 120.200 -0.008 0.000 2.085 27 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 27 E C 2.107 178.706 176.600 -0.001 0.000 0.994 27 E CA 1.658 58.055 56.400 -0.005 0.000 0.801 27 E CB -0.305 29.391 29.700 -0.007 0.000 0.743 27 E HN 0.524 nan 8.360 nan 0.000 0.453 28 L N 0.967 122.189 121.223 -0.000 0.000 2.056 28 L HA -0.142 4.197 4.340 -0.000 0.000 0.207 28 L C 2.167 179.040 176.870 0.005 0.000 1.078 28 L CA 1.664 56.508 54.840 0.006 0.000 0.749 28 L CB -0.411 41.654 42.059 0.009 0.000 0.901 28 L HN -0.066 nan 8.230 nan 0.000 0.433 29 S N -0.344 115.357 115.700 0.002 0.000 2.370 29 S HA -0.186 4.284 4.470 -0.000 0.000 0.226 29 S C 1.767 176.368 174.600 0.002 0.000 1.033 29 S CA 1.400 59.601 58.200 0.002 0.000 1.011 29 S CB -0.395 62.804 63.200 -0.001 0.000 0.852 29 S HN 0.508 nan 8.310 nan 0.000 0.457 30 E N 0.766 120.966 120.200 0.001 0.000 2.153 30 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 30 E C 2.168 178.770 176.600 0.003 0.000 0.988 30 E CA 0.748 57.149 56.400 0.001 0.000 0.811 30 E CB -0.166 29.535 29.700 0.000 0.000 0.746 30 E HN 0.232 nan 8.360 nan 0.000 0.466 31 R N 0.260 120.763 120.500 0.005 0.000 2.193 31 R HA -0.013 4.327 4.340 -0.000 0.000 0.213 31 R C 1.491 177.795 176.300 0.007 0.000 1.055 31 R CA 0.533 56.637 56.100 0.007 0.000 0.995 31 R CB 0.371 30.677 30.300 0.009 0.000 0.893 31 R HN -0.030 nan 8.270 nan 0.000 0.459 32 V N -0.826 119.092 119.914 0.007 0.000 3.253 32 V HA 0.412 4.532 4.120 -0.000 0.000 0.320 32 V C 0.122 176.219 176.094 0.004 0.000 1.442 32 V CA -0.006 62.298 62.300 0.006 0.000 1.097 32 V CB 0.065 31.893 31.823 0.008 0.000 1.008 32 V HN 0.242 nan 8.190 nan 0.000 0.463 33 A N 0.716 123.538 122.820 0.003 0.000 2.648 33 A HA -0.179 4.141 4.320 -0.000 0.000 0.297 33 A C -0.396 177.189 177.584 0.002 0.000 1.467 33 A CA 1.121 53.159 52.037 0.002 0.000 0.731 33 A CB -1.576 17.425 19.000 0.002 0.000 1.085 33 A HN 0.544 nan 8.150 nan 0.000 0.437 34 L N -0.347 120.877 121.223 0.002 0.000 2.434 34 L HA 0.645 4.985 4.340 -0.000 0.000 0.260 34 L C 0.564 177.435 176.870 0.001 0.000 0.983 34 L CA -0.281 54.560 54.840 0.002 0.000 0.820 34 L CB 2.148 44.209 42.059 0.003 0.000 1.361 34 L HN 0.654 nan 8.230 nan 0.000 0.410 35 S N 3.052 118.753 115.700 0.001 0.000 2.562 35 S HA 0.226 4.696 4.470 -0.000 0.000 0.281 35 S C -1.501 173.099 174.600 -0.000 0.000 1.333 35 S CA -1.005 57.195 58.200 0.000 0.000 1.052 35 S CB 0.932 64.132 63.200 -0.000 0.000 0.884 35 S HN 0.510 nan 8.310 nan 0.000 0.506 36 P HA -0.099 nan 4.420 nan 0.000 0.219 36 P C 1.464 178.763 177.300 -0.002 0.000 1.146 36 P CA 0.943 64.042 63.100 -0.002 0.000 0.808 36 P CB -0.033 31.665 31.700 -0.004 0.000 0.779 37 S N 0.566 116.265 115.700 -0.001 0.000 2.325 37 S HA 0.007 4.477 4.470 -0.000 0.000 0.213 37 S C -0.573 174.028 174.600 0.001 0.000 1.031 37 S CA 1.452 59.651 58.200 -0.001 0.000 0.984 37 S CB -1.752 61.447 63.200 -0.001 0.000 0.939 37 S HN 0.066 nan 8.310 nan 0.000 0.438 38 P HA -0.007 nan 4.420 nan 0.000 0.218 38 P C 1.918 179.221 177.300 0.005 0.000 1.149 38 P CA 0.807 63.908 63.100 0.003 0.000 0.817 38 P CB -0.402 31.300 31.700 0.003 0.000 0.785 39 C N -0.443 118.859 119.300 0.004 0.000 2.393 39 C HA -0.163 4.297 4.460 -0.000 0.000 0.276 39 C C 2.523 177.518 174.990 0.009 0.000 1.215 39 C CA 0.993 60.015 59.018 0.007 0.000 1.743 39 C CB -1.837 25.905 27.740 0.005 0.000 2.044 39 C HN 0.139 nan 8.230 nan 0.000 0.464 40 L N 1.595 122.821 121.223 0.005 0.000 2.042 40 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 40 L C 2.783 179.658 176.870 0.009 0.000 1.076 40 L CA 2.112 56.955 54.840 0.005 0.000 0.749 40 L CB -0.841 41.217 42.059 -0.001 0.000 0.893 40 L HN 0.348 nan 8.230 nan 0.000 0.432 41 R N -0.677 119.828 120.500 0.008 0.000 2.083 41 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 41 R C 2.376 178.684 176.300 0.013 0.000 1.137 41 R CA 2.005 58.111 56.100 0.009 0.000 0.951 41 R CB -0.456 29.848 30.300 0.007 0.000 0.851 41 R HN 0.427 nan 8.270 nan 0.000 0.434 42 R N 0.394 120.902 120.500 0.014 0.000 2.073 42 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 42 R C 2.280 178.595 176.300 0.025 0.000 1.134 42 R CA 1.121 57.230 56.100 0.016 0.000 0.952 42 R CB -0.564 29.744 30.300 0.014 0.000 0.850 42 R HN 0.103 nan 8.270 nan 0.000 0.433 43 L N 1.418 122.660 121.223 0.031 0.000 2.265 43 L HA -0.123 4.217 4.340 -0.000 0.000 0.215 43 L C 1.892 178.796 176.870 0.057 0.000 1.117 43 L CA 1.787 56.658 54.840 0.052 0.000 0.782 43 L CB -0.274 41.817 42.059 0.054 0.000 0.914 43 L HN -0.089 nan 8.230 nan 0.000 0.441 44 K N -0.685 119.738 120.400 0.038 0.000 2.137 44 K HA -0.037 4.283 4.320 -0.000 0.000 0.202 44 K C 2.045 178.664 176.600 0.032 0.000 1.052 44 K CA 1.240 57.549 56.287 0.036 0.000 0.961 44 K CB -0.102 32.412 32.500 0.023 0.000 0.741 44 K HN 0.486 nan 8.250 nan 0.000 0.452 45 Q N 0.074 119.889 119.800 0.025 0.000 2.096 45 Q HA -0.126 4.213 4.340 -0.000 0.000 0.204 45 Q C 2.011 178.024 176.000 0.022 0.000 0.982 45 Q CA 1.714 57.529 55.803 0.020 0.000 0.850 45 Q CB -0.176 28.570 28.738 0.015 0.000 0.901 45 Q HN 0.278 nan 8.270 nan 0.000 0.422 46 L N 0.338 121.578 121.223 0.027 0.000 2.093 46 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 46 L C 2.133 179.019 176.870 0.027 0.000 1.085 46 L CA 1.122 55.976 54.840 0.024 0.000 0.755 46 L CB -0.367 41.709 42.059 0.029 0.000 0.904 46 L HN 0.219 nan 8.230 nan 0.000 0.435 47 E N -0.012 120.217 120.200 0.048 0.000 2.152 47 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 47 E C 1.494 178.117 176.600 0.038 0.000 0.983 47 E CA 0.967 57.401 56.400 0.057 0.000 0.818 47 E CB 0.063 29.829 29.700 0.111 0.000 0.758 47 E HN 0.470 nan 8.360 nan 0.000 0.467 48 D N 0.184 120.603 120.400 0.032 0.000 2.249 48 D HA -0.009 4.631 4.640 -0.000 0.000 0.205 48 D C 1.539 177.849 176.300 0.016 0.000 0.962 48 D CA 0.539 54.553 54.000 0.023 0.000 0.860 48 D CB 0.136 40.949 40.800 0.021 0.000 0.955 48 D HN 0.086 nan 8.370 nan 0.000 0.505 49 A N 0.051 122.880 122.820 0.015 0.000 2.235 49 A HA 0.354 4.674 4.320 -0.000 0.000 0.208 49 A C 1.838 179.426 177.584 0.008 0.000 1.172 49 A CA 1.201 53.245 52.037 0.011 0.000 0.786 49 A CB -0.230 18.776 19.000 0.010 0.000 0.804 49 A HN 0.252 nan 8.150 nan 0.000 0.479 50 G N -0.801 108.002 108.800 0.006 0.000 2.176 50 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.253 50 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.253 50 G C 0.939 175.834 174.900 -0.008 0.000 0.979 50 G CA 0.472 45.572 45.100 0.000 0.000 0.641 50 G HN 0.402 nan 8.290 nan 0.000 0.530 51 I N 0.368 120.933 120.570 -0.008 0.000 2.113 51 I HA -0.084 4.086 4.170 -0.000 0.000 0.238 51 I C 1.451 177.544 176.117 -0.041 0.000 1.070 51 I CA 1.359 62.651 61.300 -0.014 0.000 1.332 51 I CB -0.320 37.677 38.000 -0.007 0.000 1.044 51 I HN 0.066 nan 8.210 nan 0.000 0.402 52 V N 3.222 123.099 119.914 -0.061 0.000 2.372 52 V HA 0.058 4.178 4.120 -0.000 0.000 0.261 52 V C 1.319 177.324 176.094 -0.149 0.000 1.055 52 V CA -0.051 62.158 62.300 -0.152 0.000 0.930 52 V CB 0.678 32.373 31.823 -0.214 0.000 1.031 52 V HN 0.421 nan 8.190 nan 0.000 0.479 53 R N 3.735 124.149 120.500 -0.143 0.000 2.173 53 R HA 0.209 4.549 4.340 -0.000 0.000 0.208 53 R C 0.672 176.907 176.300 -0.108 0.000 1.035 53 R CA 0.212 56.258 56.100 -0.090 0.000 1.004 53 R CB 0.575 30.844 30.300 -0.052 0.000 0.917 53 R HN 0.645 nan 8.270 nan 0.000 0.462 54 Q N -0.431 119.244 119.800 -0.208 0.000 2.503 54 Q HA 0.220 4.560 4.340 -0.000 0.000 0.268 54 Q C -1.995 173.816 176.000 -0.314 0.000 0.982 54 Q CA -0.793 54.914 55.803 -0.160 0.000 0.907 54 Q CB 1.538 30.241 28.738 -0.058 0.000 1.467 54 Q HN 0.194 nan 8.270 nan 0.000 0.394 55 Y N 0.565 120.868 120.300 0.006 0.000 2.331 55 Y HA 0.800 5.350 4.550 0.000 0.000 0.338 55 Y C 0.130 176.030 175.900 -0.000 0.000 0.992 55 Y CA -0.233 57.869 58.100 0.004 0.000 1.121 55 Y CB 2.232 40.693 38.460 0.002 0.000 1.184 55 Y HN 0.640 nan 8.280 nan 0.000 0.469 56 A N 1.760 124.652 122.820 0.120 0.000 2.475 56 A HA 0.869 5.189 4.320 -0.000 0.000 0.301 56 A C -1.211 176.400 177.584 0.045 0.000 1.059 56 A CA -0.836 51.238 52.037 0.062 0.000 0.710 56 A CB 0.918 19.934 19.000 0.027 0.000 1.288 56 A HN 0.819 nan 8.150 nan 0.000 0.408 57 A N 1.828 124.661 122.820 0.020 0.000 2.302 57 A HA 0.597 4.917 4.320 -0.000 0.000 0.295 57 A C -0.317 177.254 177.584 -0.022 0.000 1.235 57 A CA -0.194 51.844 52.037 0.000 0.000 0.876 57 A CB -0.491 18.504 19.000 -0.009 0.000 1.133 57 A HN 0.770 nan 8.150 nan 0.000 0.533 58 L N 3.863 125.070 121.223 -0.027 0.000 2.290 58 L HA 0.410 4.750 4.340 -0.000 0.000 0.284 58 L C -0.062 176.761 176.870 -0.078 0.000 1.078 58 L CA -0.150 54.656 54.840 -0.057 0.000 0.815 58 L CB 0.678 42.705 42.059 -0.053 0.000 1.162 58 L HN 0.580 nan 8.230 nan 0.000 0.435 59 L N 1.542 122.698 121.223 -0.112 0.000 2.335 59 L HA 0.484 4.824 4.340 -0.000 0.000 0.268 59 L C 0.405 177.188 176.870 -0.145 0.000 1.016 59 L CA -0.631 54.139 54.840 -0.116 0.000 0.805 59 L CB 1.846 43.832 42.059 -0.122 0.000 1.311 59 L HN 0.563 nan 8.230 nan 0.000 0.456 60 S N 0.340 115.969 115.700 -0.119 0.000 2.410 60 S HA 0.312 4.782 4.470 -0.000 0.000 0.304 60 S C -1.907 172.618 174.600 -0.125 0.000 1.095 60 S CA -1.461 56.672 58.200 -0.110 0.000 1.089 60 S CB 1.202 64.364 63.200 -0.063 0.000 0.968 60 S HN 0.289 nan 8.310 nan 0.000 0.480 61 P HA -0.226 nan 4.420 nan 0.000 0.214 61 P C 1.419 178.694 177.300 -0.042 0.000 1.163 61 P CA 1.686 64.681 63.100 -0.175 0.000 0.889 61 P CB -0.016 31.581 31.700 -0.171 0.000 0.790 62 E N 0.249 120.452 120.200 0.006 0.000 2.097 62 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 62 E C 2.010 178.611 176.600 0.001 0.000 1.000 62 E CA 1.985 58.399 56.400 0.023 0.000 0.804 62 E CB -1.255 28.464 29.700 0.031 0.000 0.740 62 E HN 0.306 nan 8.360 nan 0.000 0.454 63 S N 1.355 117.045 115.700 -0.018 0.000 2.382 63 S HA -0.121 4.349 4.470 -0.000 0.000 0.228 63 S C 1.996 176.581 174.600 -0.024 0.000 1.027 63 S CA 1.212 59.399 58.200 -0.021 0.000 0.991 63 S CB -0.633 62.549 63.200 -0.030 0.000 0.823 63 S HN 0.362 nan 8.310 nan 0.000 0.469 64 V N -1.122 118.769 119.914 -0.038 0.000 3.170 64 V HA 0.506 4.626 4.120 -0.000 0.000 0.354 64 V C 0.471 176.552 176.094 -0.022 0.000 1.350 64 V CA 0.042 62.318 62.300 -0.039 0.000 1.244 64 V CB -1.935 29.848 31.823 -0.067 0.000 1.222 64 V HN 0.535 nan 8.190 nan 0.000 0.478 65 N N -0.634 118.065 118.700 -0.002 0.000 2.972 65 N HA -0.182 4.558 4.740 -0.000 0.000 0.225 65 N C 0.045 175.584 175.510 0.048 0.000 0.883 65 N CA 0.952 54.015 53.050 0.021 0.000 1.010 65 N CB -1.211 37.288 38.487 0.020 0.000 1.052 65 N HN 0.602 nan 8.380 nan 0.000 0.598 66 L N 0.809 122.060 121.223 0.046 0.000 2.462 66 L HA 0.184 4.524 4.340 -0.000 0.000 0.283 66 L C 1.806 178.781 176.870 0.174 0.000 1.166 66 L CA 0.206 55.117 54.840 0.117 0.000 0.964 66 L CB 0.116 42.225 42.059 0.084 0.000 1.294 66 L HN 0.278 nan 8.230 nan 0.000 0.449 67 G N 3.839 112.727 108.800 0.146 0.000 2.494 67 G HA2 0.017 3.977 3.960 -0.000 0.000 0.216 67 G HA3 0.017 3.977 3.960 -0.000 0.000 0.216 67 G C 0.679 175.653 174.900 0.124 0.000 1.140 67 G CA -0.060 45.112 45.100 0.119 0.000 0.801 67 G HN 0.407 nan 8.290 nan 0.000 0.536 68 L N 1.387 122.702 121.223 0.154 0.000 2.366 68 L HA 0.360 4.700 4.340 -0.000 0.000 0.266 68 L C -0.547 176.359 176.870 0.060 0.000 1.010 68 L CA -0.438 54.465 54.840 0.105 0.000 0.879 68 L CB 1.625 43.733 42.059 0.081 0.000 1.228 68 L HN 0.135 nan 8.230 nan 0.000 0.439 69 Q N 3.376 123.085 119.800 -0.152 0.000 2.337 69 Q HA 0.510 4.850 4.340 -0.000 0.000 0.255 69 Q C -0.712 175.121 176.000 -0.277 0.000 0.997 69 Q CA -0.370 55.047 55.803 -0.642 0.000 0.925 69 Q CB 1.356 29.578 28.738 -0.862 0.000 1.212 69 Q HN 0.711 nan 8.270 nan 0.000 0.436 70 A N 4.598 127.274 122.820 -0.241 0.000 2.304 70 A HA 0.596 4.916 4.320 -0.000 0.000 0.323 70 A C -1.384 176.014 177.584 -0.309 0.000 1.195 70 A CA -0.546 51.370 52.037 -0.203 0.000 0.826 70 A CB 0.530 19.481 19.000 -0.082 0.000 1.184 70 A HN 0.749 nan 8.150 nan 0.000 0.496 71 F N 2.643 122.488 119.950 -0.176 0.000 2.361 71 F HA 0.458 4.985 4.527 -0.000 0.000 0.364 71 F C 0.153 175.918 175.800 -0.060 0.000 1.120 71 F CA -0.164 57.799 58.000 -0.062 0.000 1.102 71 F CB 1.238 40.207 39.000 -0.052 0.000 1.183 71 F HN 0.352 nan 8.300 nan 0.000 0.476 72 I N 4.801 125.491 120.570 0.200 0.000 2.377 72 I HA 0.442 4.612 4.170 -0.000 0.000 0.293 72 I C -0.385 175.853 176.117 0.202 0.000 0.987 72 I CA -0.955 60.453 61.300 0.181 0.000 1.185 72 I CB 1.484 39.637 38.000 0.254 0.000 1.341 72 I HN 0.457 nan 8.210 nan 0.000 0.455 73 R N 5.867 126.454 120.500 0.144 0.000 2.229 73 R HA 0.678 5.018 4.340 -0.000 0.000 0.332 73 R C -1.118 175.252 176.300 0.117 0.000 0.989 73 R CA -0.685 55.497 56.100 0.137 0.000 0.842 73 R CB 1.340 31.691 30.300 0.084 0.000 1.119 73 R HN 0.314 nan 8.270 nan 0.000 0.456 74 V N 1.377 121.379 119.914 0.148 0.000 2.769 74 V HA 0.457 4.577 4.120 -0.000 0.000 0.312 74 V C -0.204 175.925 176.094 0.059 0.000 1.061 74 V CA -0.818 61.527 62.300 0.075 0.000 0.931 74 V CB 2.037 33.888 31.823 0.046 0.000 1.010 74 V HN 0.814 nan 8.190 nan 0.000 0.433 75 S N 3.709 119.398 115.700 -0.018 0.000 2.502 75 S HA 0.704 5.174 4.470 -0.000 0.000 0.304 75 S C -0.970 173.581 174.600 -0.082 0.000 1.097 75 S CA -0.600 57.592 58.200 -0.013 0.000 1.045 75 S CB 0.868 64.061 63.200 -0.011 0.000 1.019 75 S HN 0.481 nan 8.310 nan 0.000 0.481 76 I N 4.326 124.865 120.570 -0.052 0.000 2.336 76 I HA 0.382 4.552 4.170 -0.000 0.000 0.292 76 I C 0.837 176.935 176.117 -0.032 0.000 0.991 76 I CA -0.563 60.673 61.300 -0.106 0.000 1.227 76 I CB 1.306 39.264 38.000 -0.071 0.000 1.366 76 I HN 0.763 nan 8.210 nan 0.000 0.466 77 R N 4.742 125.221 120.500 -0.034 0.000 2.679 77 R HA 0.023 4.363 4.340 -0.000 0.000 0.268 77 R C 0.216 176.527 176.300 0.019 0.000 1.044 77 R CA -0.277 55.822 56.100 -0.002 0.000 1.105 77 R CB 0.582 30.886 30.300 0.007 0.000 0.989 77 R HN 0.325 nan 8.270 nan 0.000 0.447 78 K N 3.046 123.459 120.400 0.022 0.000 2.054 78 K HA 0.113 4.433 4.320 -0.000 0.000 0.242 78 K C -0.669 175.953 176.600 0.038 0.000 1.157 78 K CA 0.177 56.482 56.287 0.029 0.000 1.079 78 K CB 0.362 32.875 32.500 0.021 0.000 1.331 78 K HN 0.572 nan 8.250 nan 0.000 0.317 79 A N 1.490 124.341 122.820 0.052 0.000 2.392 79 A HA 0.385 4.705 4.320 -0.000 0.000 0.283 79 A C 1.212 178.835 177.584 0.065 0.000 1.197 79 A CA -0.512 51.564 52.037 0.065 0.000 0.895 79 A CB 0.786 19.848 19.000 0.102 0.000 1.400 79 A HN 0.311 nan 8.150 nan 0.000 0.461 80 K N -0.005 120.433 120.400 0.064 0.000 1.971 80 K HA -0.127 4.193 4.320 -0.000 0.000 0.221 80 K C -0.094 176.545 176.600 0.065 0.000 1.050 80 K CA 2.606 58.925 56.287 0.054 0.000 0.967 80 K CB -0.177 32.349 32.500 0.043 0.000 0.733 80 K HN 0.623 nan 8.250 nan 0.000 0.445 81 D N -0.747 119.704 120.400 0.085 0.000 2.772 81 D HA 0.262 4.902 4.640 -0.000 0.000 0.272 81 D C 0.595 176.970 176.300 0.126 0.000 1.314 81 D CA 0.425 54.481 54.000 0.093 0.000 0.835 81 D CB 0.579 41.428 40.800 0.081 0.000 1.080 81 D HN 0.293 nan 8.370 nan 0.000 0.482 82 A N 0.679 123.574 122.820 0.125 0.000 1.927 82 A HA -0.303 4.017 4.320 -0.000 0.000 0.220 82 A C 2.224 179.888 177.584 0.133 0.000 1.185 82 A CA 1.566 53.675 52.037 0.121 0.000 0.639 82 A CB -0.199 18.848 19.000 0.078 0.000 0.820 82 A HN 0.151 nan 8.150 nan 0.000 0.451 83 R N -0.048 120.533 120.500 0.135 0.000 2.096 83 R HA -0.158 4.182 4.340 -0.000 0.000 0.240 83 R C 2.062 178.451 176.300 0.149 0.000 1.139 83 R CA 2.261 58.467 56.100 0.176 0.000 0.952 83 R CB -0.383 30.022 30.300 0.175 0.000 0.854 83 R HN 0.764 nan 8.270 nan 0.000 0.436 84 E N -0.797 119.471 120.200 0.112 0.000 2.170 84 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 84 E C 1.304 177.938 176.600 0.056 0.000 0.981 84 E CA 0.933 57.374 56.400 0.068 0.000 0.830 84 E CB 0.052 29.788 29.700 0.059 0.000 0.775 84 E HN 0.338 nan 8.360 nan 0.000 0.470 85 D N 0.446 120.920 120.400 0.124 0.000 2.149 85 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 85 D C 1.512 177.910 176.300 0.164 0.000 0.972 85 D CA 0.554 54.660 54.000 0.176 0.000 0.835 85 D CB -0.202 40.793 40.800 0.324 0.000 0.966 85 D HN 0.049 nan 8.370 nan 0.000 0.476 86 F N 1.898 121.831 119.950 -0.029 0.000 2.075 86 F HA -0.161 4.366 4.527 0.000 0.000 0.297 86 F C 2.182 177.737 175.800 -0.409 0.000 1.113 86 F CA 1.639 59.441 58.000 -0.329 0.000 1.218 86 F CB -0.572 38.221 39.000 -0.346 0.000 0.984 86 F HN -0.052 nan 8.300 nan 0.000 0.472 87 A N 0.632 123.265 122.820 -0.311 0.000 1.892 87 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 87 A C 2.464 179.810 177.584 -0.397 0.000 1.188 87 A CA 2.372 54.181 52.037 -0.379 0.000 0.631 87 A CB -1.714 17.208 19.000 -0.130 0.000 0.822 87 A HN 0.580 nan 8.150 nan 0.000 0.447 88 A N -0.651 122.011 122.820 -0.263 0.000 1.908 88 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 88 A C 2.429 179.785 177.584 -0.379 0.000 1.181 88 A CA 2.331 54.228 52.037 -0.233 0.000 0.627 88 A CB -0.820 18.116 19.000 -0.107 0.000 0.818 88 A HN 0.513 nan 8.150 nan 0.000 0.445 89 S N -0.701 114.672 115.700 -0.544 0.000 2.425 89 S HA -0.024 4.446 4.470 -0.000 0.000 0.225 89 S C 1.740 175.353 174.600 -1.644 0.000 1.024 89 S CA 0.995 58.679 58.200 -0.859 0.000 0.951 89 S CB -0.183 62.616 63.200 -0.669 0.000 0.796 89 S HN 0.320 nan 8.310 nan 0.000 0.498 90 V N 2.026 121.014 119.914 -1.542 0.000 2.626 90 V HA -0.096 4.024 4.120 -0.000 0.000 0.252 90 V C 2.326 178.035 176.094 -0.641 0.000 1.067 90 V CA 1.503 63.055 62.300 -1.247 0.000 1.081 90 V CB -0.608 30.570 31.823 -1.075 0.000 0.686 90 V HN 0.356 nan 8.190 nan 0.000 0.468 91 R N -0.151 120.028 120.500 -0.536 0.000 2.189 91 R HA -0.032 4.308 4.340 -0.000 0.000 0.218 91 R C 2.150 178.303 176.300 -0.246 0.000 1.074 91 R CA 0.773 56.688 56.100 -0.309 0.000 0.991 91 R CB -0.063 30.092 30.300 -0.241 0.000 0.883 91 R HN 0.504 nan 8.270 nan 0.000 0.457 92 K N -0.823 119.369 120.400 -0.347 0.000 2.361 92 K HA -0.010 4.310 4.320 -0.000 0.000 0.196 92 K C -0.274 176.332 176.600 0.011 0.000 1.039 92 K CA 0.204 56.384 56.287 -0.179 0.000 1.001 92 K CB 0.326 32.718 32.500 -0.180 0.000 0.795 92 K HN 0.046 nan 8.250 nan 0.000 0.495 93 W N 2.425 123.699 121.300 -0.043 0.000 2.481 93 W HA 0.181 4.841 4.660 -0.000 0.000 0.320 93 W C -2.085 174.378 176.519 -0.093 0.000 1.209 93 W CA -2.750 54.579 57.345 -0.027 0.000 1.400 93 W CB 0.130 29.617 29.460 0.045 0.000 1.361 93 W HN -0.019 nan 8.180 nan 0.000 0.456 94 P HA -0.198 nan 4.420 nan 0.000 0.219 94 P C 1.576 178.823 177.300 -0.087 0.000 1.150 94 P CA 1.877 64.975 63.100 -0.004 0.000 0.814 94 P CB 0.282 31.975 31.700 -0.011 0.000 0.787 95 E N -0.146 119.946 120.200 -0.181 0.000 2.153 95 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 95 E C 0.389 176.770 176.600 -0.365 0.000 0.988 95 E CA 0.873 57.024 56.400 -0.415 0.000 0.811 95 E CB -0.962 28.294 29.700 -0.740 0.000 0.746 95 E HN 0.075 nan 8.360 nan 0.000 0.466 96 V N 2.785 122.598 119.914 -0.168 0.000 2.372 96 V HA -0.027 4.093 4.120 -0.000 0.000 0.261 96 V C 1.206 177.281 176.094 -0.033 0.000 1.055 96 V CA -0.119 62.161 62.300 -0.033 0.000 0.930 96 V CB 0.740 32.668 31.823 0.175 0.000 1.031 96 V HN 0.074 nan 8.190 nan 0.000 0.479 97 L N 4.087 125.293 121.223 -0.028 0.000 2.095 97 L HA 0.078 4.418 4.340 -0.000 0.000 0.204 97 L C 1.256 178.100 176.870 -0.043 0.000 1.080 97 L CA 1.395 56.229 54.840 -0.010 0.000 0.759 97 L CB -0.200 41.900 42.059 0.068 0.000 0.914 97 L HN 0.844 nan 8.230 nan 0.000 0.439 98 S N -2.553 113.104 115.700 -0.072 0.000 2.564 98 S HA 0.614 5.083 4.470 -0.000 0.000 0.274 98 S C -1.001 173.379 174.600 -0.367 0.000 1.124 98 S CA -1.101 56.956 58.200 -0.239 0.000 0.869 98 S CB 1.836 64.961 63.200 -0.126 0.000 1.105 98 S HN 0.095 nan 8.310 nan 0.000 0.472 99 C N 2.856 121.736 119.300 -0.700 0.000 2.686 99 C HA 0.912 5.372 4.460 -0.000 0.000 0.318 99 C C -2.167 172.388 174.990 -0.726 0.000 1.160 99 C CA -0.600 58.136 59.018 -0.469 0.000 1.396 99 C CB -0.064 27.539 27.740 -0.228 0.000 1.924 99 C HN 0.833 nan 8.230 nan 0.000 0.471 100 F N 3.420 123.521 119.950 0.253 0.000 2.591 100 F HA 0.658 5.185 4.527 -0.000 0.000 0.309 100 F C 0.362 176.308 175.800 0.243 0.000 1.098 100 F CA -0.493 57.634 58.000 0.211 0.000 0.937 100 F CB 1.624 40.702 39.000 0.129 0.000 1.250 100 F HN 0.834 nan 8.300 nan 0.000 0.447 101 A N 4.215 127.212 122.820 0.296 0.000 2.343 101 A HA 0.665 4.985 4.320 -0.000 0.000 0.305 101 A C -0.626 176.940 177.584 -0.031 0.000 1.308 101 A CA -0.261 51.729 52.037 -0.078 0.000 0.949 101 A CB -0.249 18.689 19.000 -0.102 0.000 1.148 101 A HN 0.760 nan 8.150 nan 0.000 0.545 102 L N 1.944 123.127 121.223 -0.067 0.000 2.352 102 L HA 0.425 4.765 4.340 -0.000 0.000 0.269 102 L C 0.698 177.530 176.870 -0.064 0.000 1.034 102 L CA -0.689 54.135 54.840 -0.027 0.000 0.806 102 L CB 1.852 43.918 42.059 0.011 0.000 1.244 102 L HN 0.626 nan 8.230 nan 0.000 0.447 103 T N 0.573 115.098 114.554 -0.048 0.000 2.828 103 T HA 0.553 4.903 4.350 -0.000 0.000 0.290 103 T C 0.355 175.029 174.700 -0.043 0.000 1.019 103 T CA 0.482 62.553 62.100 -0.048 0.000 1.031 103 T CB 1.425 70.268 68.868 -0.041 0.000 1.001 103 T HN 0.978 nan 8.240 nan 0.000 0.531 104 G N 1.322 110.098 108.800 -0.040 0.000 2.500 104 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.209 104 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.209 104 G C 0.612 175.494 174.900 -0.030 0.000 1.283 104 G CA 0.210 45.291 45.100 -0.032 0.000 0.960 104 G HN 0.765 nan 8.290 nan 0.000 0.528 105 E N -1.068 119.118 120.200 -0.023 0.000 2.153 105 E HA 0.055 4.405 4.350 -0.000 0.000 0.194 105 E C 1.368 177.957 176.600 -0.018 0.000 0.988 105 E CA 1.524 57.913 56.400 -0.019 0.000 0.811 105 E CB -0.081 29.611 29.700 -0.013 0.000 0.746 105 E HN 0.651 nan 8.360 nan 0.000 0.466 106 T N -0.041 114.504 114.554 -0.014 0.000 2.909 106 T HA 0.054 4.404 4.350 -0.000 0.000 0.289 106 T C 0.114 174.790 174.700 -0.041 0.000 1.005 106 T CA -0.546 61.551 62.100 -0.005 0.000 1.084 106 T CB 1.263 70.147 68.868 0.027 0.000 0.975 106 T HN 0.052 nan 8.240 nan 0.000 0.509 107 D N 2.180 122.543 120.400 -0.061 0.000 2.262 107 D HA 0.090 4.730 4.640 -0.000 0.000 0.212 107 D C -0.349 175.703 176.300 -0.414 0.000 0.964 107 D CA 1.185 55.051 54.000 -0.223 0.000 0.875 107 D CB 0.233 40.914 40.800 -0.198 0.000 0.996 107 D HN 0.530 nan 8.370 nan 0.000 0.497 108 Y N -0.200 120.136 120.300 0.059 0.000 2.442 108 Y HA 0.465 5.015 4.550 -0.000 0.000 0.344 108 Y C -0.683 175.317 175.900 0.166 0.000 0.976 108 Y CA -1.060 57.121 58.100 0.137 0.000 1.040 108 Y CB 2.166 40.723 38.460 0.162 0.000 1.228 108 Y HN -0.261 nan 8.280 nan 0.000 0.451 109 L N 4.471 125.929 121.223 0.391 0.000 2.349 109 L HA 0.680 5.020 4.340 -0.000 0.000 0.278 109 L C -1.978 175.126 176.870 0.390 0.000 0.996 109 L CA -0.523 54.532 54.840 0.359 0.000 0.825 109 L CB 0.695 42.952 42.059 0.330 0.000 1.243 109 L HN 0.461 nan 8.230 nan 0.000 0.412 110 L N 4.217 125.639 121.223 0.331 0.000 2.325 110 L HA 0.562 4.902 4.340 -0.000 0.000 0.278 110 L C -0.151 176.831 176.870 0.186 0.000 1.023 110 L CA -0.055 54.928 54.840 0.240 0.000 0.811 110 L CB 1.564 43.788 42.059 0.275 0.000 1.249 110 L HN 0.622 nan 8.230 nan 0.000 0.431 111 Q N 1.560 121.394 119.800 0.057 0.000 2.333 111 Q HA 0.797 5.137 4.340 -0.000 0.000 0.265 111 Q C -1.251 174.651 176.000 -0.163 0.000 0.989 111 Q CA -0.492 55.188 55.803 -0.205 0.000 0.842 111 Q CB 1.803 30.465 28.738 -0.125 0.000 1.262 111 Q HN 0.842 nan 8.270 nan 0.000 0.451 112 A N 3.438 126.105 122.820 -0.255 0.000 2.435 112 A HA 0.882 5.202 4.320 -0.000 0.000 0.296 112 A C -1.674 175.621 177.584 -0.482 0.000 1.147 112 A CA -0.533 51.359 52.037 -0.241 0.000 0.775 112 A CB 1.180 20.172 19.000 -0.013 0.000 1.340 112 A HN 0.689 nan 8.150 nan 0.000 0.427 113 F N -0.440 119.102 119.950 -0.681 0.000 2.569 113 F HA 0.734 5.261 4.527 0.000 0.000 0.312 113 F C -0.952 174.287 175.800 -0.934 0.000 1.109 113 F CA -0.119 57.554 58.000 -0.544 0.000 0.919 113 F CB 2.197 41.008 39.000 -0.314 0.000 1.211 113 F HN 0.497 nan 8.300 nan 0.000 0.446 114 F N -0.487 119.577 119.950 0.190 0.000 2.664 114 F HA 0.386 4.913 4.527 -0.000 0.000 0.317 114 F C 1.070 176.944 175.800 0.124 0.000 1.108 114 F CA -0.788 57.297 58.000 0.141 0.000 0.957 114 F CB 1.457 40.565 39.000 0.179 0.000 1.365 114 F HN 0.456 nan 8.300 nan 0.000 0.475 115 T N -2.566 112.164 114.554 0.294 0.000 2.698 115 T HA 0.049 4.399 4.350 -0.000 0.000 0.260 115 T C 0.027 174.813 174.700 0.144 0.000 1.044 115 T CA 1.449 63.653 62.100 0.173 0.000 1.149 115 T CB -0.278 68.668 68.868 0.129 0.000 0.864 115 T HN 0.657 nan 8.240 nan 0.000 0.419 119 A N 1.252 124.153 122.820 0.136 0.000 1.892 119 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 119 A C 1.922 179.539 177.584 0.054 0.000 1.188 119 A CA 1.745 53.885 52.037 0.171 0.000 0.631 119 A CB -0.989 18.148 19.000 0.229 0.000 0.822 119 A HN 0.301 nan 8.150 nan 0.000 0.447 120 F N 1.957 121.757 119.950 -0.251 0.000 2.186 120 F HA -0.171 4.356 4.527 0.000 0.000 0.299 120 F C 2.672 178.313 175.800 -0.265 0.000 1.090 120 F CA 1.841 59.488 58.000 -0.587 0.000 1.307 120 F CB -0.287 38.418 39.000 -0.491 0.000 1.019 120 F HN 0.325 nan 8.300 nan 0.000 0.489 121 S N -0.780 114.806 115.700 -0.189 0.000 2.368 121 S HA -0.243 4.227 4.470 -0.000 0.000 0.224 121 S C 2.036 176.439 174.600 -0.328 0.000 1.029 121 S CA 1.392 59.422 58.200 -0.284 0.000 0.988 121 S CB -1.129 61.943 63.200 -0.213 0.000 0.838 121 S HN 0.511 nan 8.310 nan 0.000 0.462 122 H N 0.086 119.073 119.070 -0.140 0.000 2.421 122 H HA 0.004 4.560 4.556 -0.000 0.000 0.298 122 H C 1.891 177.140 175.328 -0.131 0.000 1.087 122 H CA 1.535 57.521 56.048 -0.102 0.000 1.330 122 H CB -0.514 29.228 29.762 -0.034 0.000 1.388 122 H HN 0.574 nan 8.280 nan 0.000 0.526 123 F N 1.084 120.901 119.950 -0.223 0.000 2.163 123 F HA -0.117 4.410 4.527 0.000 0.000 0.297 123 F C 2.219 177.762 175.800 -0.428 0.000 1.094 123 F CA 0.671 58.482 58.000 -0.316 0.000 1.290 123 F CB -0.504 38.316 39.000 -0.301 0.000 1.017 123 F HN -0.164 nan 8.300 nan 0.000 0.483 124 V N 0.464 119.941 119.914 -0.729 0.000 2.379 124 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 124 V C 2.379 178.186 176.094 -0.478 0.000 1.044 124 V CA 1.793 63.643 62.300 -0.750 0.000 1.036 124 V CB -0.587 30.780 31.823 -0.761 0.000 0.664 124 V HN 0.324 nan 8.190 nan 0.000 0.453 125 L N -0.255 120.759 121.223 -0.349 0.000 2.049 125 L HA -0.070 4.270 4.340 -0.000 0.000 0.203 125 L C 2.175 178.937 176.870 -0.181 0.000 1.074 125 L CA 1.516 56.225 54.840 -0.218 0.000 0.749 125 L CB -0.566 41.390 42.059 -0.172 0.000 0.907 125 L HN 0.301 nan 8.230 nan 0.000 0.439 126 D N -1.664 118.640 120.400 -0.160 0.000 2.305 126 D HA -0.037 4.603 4.640 -0.000 0.000 0.206 126 D C 1.774 177.989 176.300 -0.140 0.000 0.974 126 D CA 0.957 54.902 54.000 -0.092 0.000 0.871 126 D CB 0.371 41.169 40.800 -0.003 0.000 0.947 126 D HN 0.267 nan 8.370 nan 0.000 0.516 127 T N 0.363 114.722 114.554 -0.325 0.000 3.151 127 T HA 0.059 4.409 4.350 -0.000 0.000 0.239 127 T C 1.659 176.045 174.700 -0.524 0.000 0.979 127 T CA -0.239 61.602 62.100 -0.433 0.000 1.194 127 T CB 0.086 68.538 68.868 -0.694 0.000 0.982 127 T HN -0.069 nan 8.240 nan 0.000 0.428 128 L N 1.571 122.264 121.223 -0.883 0.000 1.988 128 L HA 0.241 4.581 4.340 -0.000 0.000 0.207 128 L C 2.015 178.766 176.870 -0.199 0.000 1.071 128 L CA 1.750 56.226 54.840 -0.607 0.000 0.744 128 L CB -0.736 40.865 42.059 -0.762 0.000 0.893 128 L HN 0.209 nan 8.230 nan 0.000 0.433 129 L N -0.474 120.612 121.223 -0.228 0.000 2.376 129 L HA -0.059 4.281 4.340 -0.000 0.000 0.219 129 L C 2.267 179.112 176.870 -0.042 0.000 1.133 129 L CA 0.981 55.755 54.840 -0.109 0.000 0.816 129 L CB -0.606 41.377 42.059 -0.126 0.000 0.933 129 L HN 0.502 nan 8.230 nan 0.000 0.449 130 S N -2.359 113.318 115.700 -0.039 0.000 2.593 130 S HA -0.101 4.369 4.470 -0.000 0.000 0.217 130 S C 0.662 175.323 174.600 0.102 0.000 0.966 130 S CA -0.300 57.910 58.200 0.017 0.000 0.914 130 S CB -0.522 62.676 63.200 -0.004 0.000 0.776 130 S HN 0.497 nan 8.310 nan 0.000 0.523 131 H N 2.528 121.623 119.070 0.042 0.000 2.620 131 H HA 0.264 4.820 4.556 0.000 0.000 0.313 131 H C 1.888 177.230 175.328 0.023 0.000 1.075 131 H CA -0.225 55.885 56.048 0.104 0.000 1.397 131 H CB 0.551 30.428 29.762 0.191 0.000 1.446 131 H HN 0.337 nan 8.280 nan 0.000 0.493 132 H N 2.652 121.590 119.070 -0.220 0.000 2.362 132 H HA -0.176 4.380 4.556 -0.000 0.000 0.294 132 H C 1.698 177.023 175.328 -0.005 0.000 1.113 132 H CA 1.555 57.534 56.048 -0.115 0.000 1.253 132 H CB -0.841 28.827 29.762 -0.157 0.000 1.363 132 H HN 0.740 nan 8.280 nan 0.000 0.494 133 G N 1.227 109.746 108.800 -0.469 0.000 2.572 133 G HA2 0.073 4.033 3.960 -0.000 0.000 0.216 133 G HA3 0.073 4.033 3.960 -0.000 0.000 0.216 133 G C 0.493 175.366 174.900 -0.045 0.000 1.133 133 G CA 0.415 45.434 45.100 -0.136 0.000 0.791 133 G HN 0.295 nan 8.290 nan 0.000 0.538 134 V N 1.325 121.257 119.914 0.030 0.000 2.389 134 V HA 0.155 4.275 4.120 -0.000 0.000 0.264 134 V C 1.144 177.209 176.094 -0.048 0.000 1.049 134 V CA -0.177 62.076 62.300 -0.078 0.000 0.932 134 V CB 1.252 33.066 31.823 -0.015 0.000 1.011 134 V HN 0.269 nan 8.190 nan 0.000 0.475 135 Q N 3.174 122.935 119.800 -0.066 0.000 2.163 135 Q HA 0.063 4.403 4.340 -0.000 0.000 0.198 135 Q C 0.338 176.320 176.000 -0.031 0.000 0.954 135 Q CA 1.253 57.035 55.803 -0.035 0.000 0.851 135 Q CB 0.366 29.087 28.738 -0.028 0.000 0.928 135 Q HN 0.840 nan 8.270 nan 0.000 0.459 136 D N -1.568 118.808 120.400 -0.039 0.000 2.769 136 D HA 0.599 5.239 4.640 -0.000 0.000 0.219 136 D C -1.945 174.343 176.300 -0.020 0.000 1.245 136 D CA -0.071 53.914 54.000 -0.025 0.000 0.801 136 D CB 1.636 42.428 40.800 -0.013 0.000 1.598 136 D HN 0.131 nan 8.370 nan 0.000 0.485 137 A N 2.678 125.491 122.820 -0.010 0.000 2.374 137 A HA 0.797 5.117 4.320 -0.000 0.000 0.317 137 A C -1.093 176.509 177.584 0.030 0.000 1.094 137 A CA -0.596 51.449 52.037 0.013 0.000 0.765 137 A CB 1.563 20.562 19.000 -0.002 0.000 1.268 137 A HN 0.417 nan 8.150 nan 0.000 0.438 138 Q N 1.144 120.973 119.800 0.048 0.000 2.337 138 Q HA 0.431 4.771 4.340 -0.000 0.000 0.264 138 Q C -1.213 174.809 176.000 0.036 0.000 1.007 138 Q CA -0.284 55.545 55.803 0.043 0.000 0.727 138 Q CB 2.086 30.842 28.738 0.031 0.000 1.256 138 Q HN 0.637 nan 8.270 nan 0.000 0.467 139 S N 1.267 116.983 115.700 0.027 0.000 2.442 139 S HA 0.488 4.958 4.470 -0.000 0.000 0.297 139 S C -0.444 173.914 174.600 -0.404 0.000 1.131 139 S CA -0.374 57.745 58.200 -0.135 0.000 1.092 139 S CB 1.609 64.841 63.200 0.054 0.000 0.998 139 S HN 0.429 nan 8.310 nan 0.000 0.478 140 S N 1.781 117.189 115.700 -0.486 0.000 2.621 140 S HA 0.845 5.315 4.470 -0.000 0.000 0.302 140 S C -1.317 172.861 174.600 -0.704 0.000 1.093 140 S CA -0.611 57.337 58.200 -0.420 0.000 1.017 140 S CB 0.369 63.503 63.200 -0.109 0.000 1.077 140 S HN 0.485 nan 8.310 nan 0.000 0.517 141 F N 1.071 121.016 119.950 -0.009 0.000 2.563 141 F HA 0.501 5.028 4.527 -0.000 0.000 0.316 141 F C -0.145 175.671 175.800 0.026 0.000 1.076 141 F CA -1.082 56.896 58.000 -0.037 0.000 0.921 141 F CB 1.280 40.196 39.000 -0.141 0.000 1.209 141 F HN 0.150 nan 8.300 nan 0.000 0.462 142 V N 3.711 123.755 119.914 0.216 0.000 2.521 142 V HA 0.061 4.181 4.120 -0.000 0.000 0.286 142 V C 0.743 176.910 176.094 0.122 0.000 1.034 142 V CA 0.160 62.561 62.300 0.168 0.000 1.045 142 V CB 0.760 32.684 31.823 0.167 0.000 0.974 142 V HN 0.753 nan 8.190 nan 0.000 0.480 143 L N 3.391 124.672 121.223 0.098 0.000 2.408 143 L HA 0.345 4.685 4.340 -0.000 0.000 0.215 143 L C 0.899 177.807 176.870 0.064 0.000 1.081 143 L CA 0.533 55.414 54.840 0.069 0.000 0.840 143 L CB 0.146 42.238 42.059 0.055 0.000 1.002 143 L HN 0.576 nan 8.230 nan 0.000 0.468 144 K N 0.693 121.136 120.400 0.072 0.000 2.571 144 K HA 0.120 4.440 4.320 -0.000 0.000 0.252 144 K C -1.074 175.578 176.600 0.086 0.000 0.956 144 K CA -0.417 55.912 56.287 0.069 0.000 0.822 144 K CB 1.865 34.395 32.500 0.050 0.000 1.286 144 K HN -0.171 nan 8.250 nan 0.000 0.439 145 E N 5.518 125.779 120.200 0.102 0.000 1.893 145 E HA 0.069 4.419 4.350 -0.000 0.000 0.269 145 E C 0.482 177.141 176.600 0.099 0.000 1.129 145 E CA -0.176 56.301 56.400 0.128 0.000 0.904 145 E CB 0.351 30.152 29.700 0.169 0.000 1.077 145 E HN 0.517 nan 8.360 nan 0.000 0.407 146 I N 3.868 124.483 120.570 0.076 0.000 2.226 146 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 146 I C 0.990 177.145 176.117 0.064 0.000 1.100 146 I CA 1.544 62.877 61.300 0.055 0.000 1.374 146 I CB -0.111 37.909 38.000 0.033 0.000 1.057 146 I HN 0.351 nan 8.210 nan 0.000 0.413 147 K N -0.916 119.532 120.400 0.080 0.000 2.546 147 K HA 0.324 4.644 4.320 -0.000 0.000 0.264 147 K C -1.407 175.283 176.600 0.150 0.000 0.937 147 K CA -0.667 55.675 56.287 0.091 0.000 0.833 147 K CB 1.196 33.725 32.500 0.049 0.000 1.378 147 K HN -0.054 nan 8.250 nan 0.000 0.432 148 H N 1.553 120.658 119.070 0.058 0.000 3.288 148 H HA 0.225 4.781 4.556 -0.000 0.000 0.337 148 H C -2.090 173.272 175.328 0.058 0.000 1.363 148 H CA -0.120 55.971 56.048 0.073 0.000 1.641 148 H CB 1.284 31.103 29.762 0.095 0.000 2.077 148 H HN 0.648 nan 8.280 nan 0.000 0.522 149 T N 2.278 116.997 114.554 0.275 0.000 2.861 149 T HA 0.273 4.623 4.350 -0.000 0.000 0.287 149 T C 1.176 175.981 174.700 0.175 0.000 1.003 149 T CA 0.159 62.378 62.100 0.199 0.000 0.977 149 T CB 1.001 69.931 68.868 0.103 0.000 0.996 149 T HN 0.584 nan 8.240 nan 0.000 0.448 150 T N 1.037 115.684 114.554 0.155 0.000 3.085 150 T HA 0.140 4.490 4.350 -0.000 0.000 0.263 150 T C 0.856 175.595 174.700 0.066 0.000 1.127 150 T CA -0.018 62.149 62.100 0.111 0.000 1.103 150 T CB -0.071 68.853 68.868 0.093 0.000 0.921 150 T HN 0.416 nan 8.240 nan 0.000 0.510 151 S N 2.085 117.821 115.700 0.061 0.000 2.488 151 S HA 0.411 4.881 4.470 -0.000 0.000 0.278 151 S C 0.269 174.892 174.600 0.039 0.000 1.259 151 S CA -0.629 57.597 58.200 0.044 0.000 1.061 151 S CB 0.174 63.400 63.200 0.043 0.000 0.910 151 S HN 0.379 nan 8.310 nan 0.000 0.491 152 L N 5.278 126.522 121.223 0.036 0.000 2.439 152 L HA 0.384 4.724 4.340 -0.000 0.000 0.261 152 L C -1.797 175.106 176.870 0.055 0.000 1.153 152 L CA -1.948 52.916 54.840 0.040 0.000 0.808 152 L CB 0.128 42.214 42.059 0.046 0.000 1.126 152 L HN 0.363 nan 8.230 nan 0.000 0.460 153 P HA 0.193 nan 4.420 nan 0.000 0.285 153 P C -0.219 177.193 177.300 0.186 0.000 1.259 153 P CA -0.240 62.917 63.100 0.096 0.000 0.794 153 P CB 1.262 33.009 31.700 0.078 0.000 0.940 154 L N 1.774 123.066 121.223 0.114 0.000 2.966 154 L HA 0.216 4.556 4.340 -0.000 0.000 0.262 154 L C 1.266 178.074 176.870 -0.104 0.000 1.165 154 L CA -0.043 54.798 54.840 0.003 0.000 0.978 154 L CB -0.238 41.803 42.059 -0.030 0.000 1.337 154 L HN 0.196 nan 8.230 nan 0.000 0.563 155 N N 0.442 119.154 118.700 0.020 0.000 2.512 155 N HA -0.131 4.609 4.740 -0.000 0.000 0.183 155 N C 1.773 177.283 175.510 -0.001 0.000 1.073 155 N CA 0.806 53.854 53.050 -0.002 0.000 0.911 155 N CB -0.181 38.325 38.487 0.032 0.000 0.964 155 N HN 0.544 nan 8.380 nan 0.000 0.447 156 H N -0.188 118.881 119.070 -0.002 0.000 2.524 156 H HA 0.067 4.623 4.556 0.000 0.000 0.282 156 H C 1.568 176.895 175.328 -0.002 0.000 1.016 156 H CA 0.467 56.513 56.048 -0.003 0.000 1.270 156 H CB -0.373 29.386 29.762 -0.004 0.000 1.394 156 H HN 0.192 nan 8.280 nan 0.000 0.568 157 L N 0.670 121.584 121.223 -0.515 0.000 2.341 157 L HA 0.121 4.461 4.340 -0.000 0.000 0.214 157 L C 1.297 178.083 176.870 -0.139 0.000 1.115 157 L CA 0.025 54.669 54.840 -0.326 0.000 0.820 157 L CB -0.154 41.691 42.059 -0.357 0.000 0.944 157 L HN 0.041 nan 8.230 nan 0.000 0.452 158 L N 0.000 121.160 121.223 -0.105 0.000 2.949 158 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 158 L CA 0.000 54.808 54.840 -0.053 0.000 0.813 158 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502