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 3df2_1_M DATA FIRST_RESID 1 DATA SEQUENCE MLQPKRTKFR KMHKGRNRGL AQGTDVSFGS FGLKAVGRGR LTARQIEAAR DATA SEQUENCE RAMTRAVKRQ GKIWIRVFPD KPITEKPLAV RMGKGKGNVE YWVALIQPGK DATA SEQUENCE VLYEMDGVPE ELAREAFKLA AAKLPIKTTF VTKTVM 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 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.307 55.300 0.013 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 L N 5.494 126.684 121.223 -0.055 0.000 2.367 2 L HA 0.395 4.735 4.340 0.000 0.000 0.263 2 L C -1.590 175.095 176.870 -0.309 0.000 1.533 2 L CA 0.253 55.021 54.840 -0.120 0.000 0.761 2 L CB 0.979 42.969 42.059 -0.115 0.000 0.943 2 L HN 0.757 nan 8.230 nan 0.000 0.526 3 Q N 0.601 120.231 119.800 -0.283 0.000 2.433 3 Q HA 0.785 5.125 4.340 0.000 0.000 0.279 3 Q C -2.640 173.148 176.000 -0.354 0.000 1.105 3 Q CA -2.328 53.135 55.803 -0.566 0.000 0.815 3 Q CB 1.182 29.421 28.738 -0.832 0.000 1.403 3 Q HN 0.177 nan 8.270 nan 0.000 0.435 4 P HA -0.037 nan 4.420 nan 0.000 0.261 4 P C 0.159 177.329 177.300 -0.216 0.000 1.183 4 P CA -0.039 62.957 63.100 -0.173 0.000 0.761 4 P CB 0.522 32.064 31.700 -0.263 0.000 0.785 5 K N 2.405 122.744 120.400 -0.101 0.000 2.280 5 K HA -0.030 4.290 4.320 0.000 0.000 0.202 5 K C 0.740 177.298 176.600 -0.069 0.000 1.047 5 K CA 1.153 57.393 56.287 -0.078 0.000 0.942 5 K CB 0.146 32.614 32.500 -0.053 0.000 0.739 5 K HN 0.459 nan 8.250 nan 0.000 0.457 6 R N -0.348 120.105 120.500 -0.078 0.000 2.643 6 R HA 0.192 4.532 4.340 0.000 0.000 0.269 6 R C -1.360 174.912 176.300 -0.046 0.000 1.037 6 R CA -0.230 55.839 56.100 -0.052 0.000 0.894 6 R CB 2.029 32.299 30.300 -0.050 0.000 1.238 6 R HN 0.040 nan 8.270 nan 0.000 0.459 7 T N -0.377 114.168 114.554 -0.015 0.000 2.993 7 T HA 0.201 4.551 4.350 0.000 0.000 0.312 7 T C 0.378 175.048 174.700 -0.050 0.000 1.115 7 T CA -0.983 61.127 62.100 0.016 0.000 1.027 7 T CB 2.160 71.108 68.868 0.135 0.000 1.116 7 T HN 0.491 nan 8.240 nan 0.000 0.464 8 K N 0.701 121.026 120.400 -0.124 0.000 2.152 8 K HA 0.153 4.473 4.320 0.000 0.000 0.206 8 K C -0.565 175.592 176.600 -0.737 0.000 1.048 8 K CA 1.307 57.332 56.287 -0.436 0.000 0.933 8 K CB -0.222 31.993 32.500 -0.475 0.000 0.721 8 K HN 0.627 nan 8.250 nan 0.000 0.447 9 F N -0.905 119.075 119.950 0.049 0.000 2.578 9 F HA 0.424 4.951 4.527 0.000 0.000 0.311 9 F C 0.965 176.811 175.800 0.078 0.000 1.094 9 F CA -1.122 56.905 58.000 0.044 0.000 0.923 9 F CB 1.629 40.638 39.000 0.014 0.000 1.230 9 F HN -0.390 nan 8.300 nan 0.000 0.450 10 R N 0.969 121.616 120.500 0.245 0.000 2.073 10 R HA 0.065 4.405 4.340 0.000 0.000 0.229 10 R C -0.208 176.152 176.300 0.099 0.000 1.120 10 R CA 1.035 57.235 56.100 0.167 0.000 0.967 10 R CB -0.017 30.349 30.300 0.110 0.000 0.862 10 R HN 0.598 nan 8.270 nan 0.000 0.436 11 K N -0.137 120.310 120.400 0.079 0.000 2.316 11 K HA 0.398 4.718 4.320 0.000 0.000 0.251 11 K C -0.426 176.169 176.600 -0.010 0.000 0.934 11 K CA -0.371 55.913 56.287 -0.006 0.000 0.802 11 K CB 2.768 35.256 32.500 -0.019 0.000 1.171 11 K HN -0.117 nan 8.250 nan 0.000 0.426 12 M N 1.618 121.197 119.600 -0.035 0.000 2.662 12 M HA 0.316 4.796 4.480 0.000 0.000 0.310 12 M C -0.136 176.176 176.300 0.019 0.000 1.204 12 M CA -0.619 54.653 55.300 -0.047 0.000 0.891 12 M CB 1.557 34.158 32.600 0.002 0.000 1.732 12 M HN 0.712 nan 8.290 nan 0.000 0.467 13 H N 0.579 119.626 119.070 -0.040 0.000 2.023 13 H HA 0.010 4.566 4.556 0.000 0.000 0.345 13 H C 0.496 175.804 175.328 -0.033 0.000 2.037 13 H CA 0.210 56.234 56.048 -0.041 0.000 1.367 13 H CB 0.673 30.414 29.762 -0.036 0.000 1.630 13 H HN 0.547 nan 8.280 nan 0.000 0.505 14 K N -0.248 120.222 120.400 0.116 0.000 2.225 14 K HA 0.117 4.437 4.320 0.000 0.000 0.204 14 K C 0.924 177.555 176.600 0.051 0.000 1.047 14 K CA 0.815 57.129 56.287 0.045 0.000 0.970 14 K CB 0.063 32.564 32.500 0.002 0.000 0.939 14 K HN 0.810 nan 8.250 nan 0.000 0.472 15 G N 1.478 110.309 108.800 0.052 0.000 2.578 15 G HA2 -0.330 3.630 3.960 0.000 0.000 0.275 15 G HA3 -0.330 3.630 3.960 0.000 0.000 0.275 15 G C -0.660 174.259 174.900 0.032 0.000 1.271 15 G CA 0.591 45.719 45.100 0.047 0.000 0.941 15 G HN 0.620 nan 8.290 nan 0.000 0.564 16 R N -1.884 118.637 120.500 0.034 0.000 2.888 16 R HA 0.394 4.734 4.340 0.000 0.000 0.277 16 R C -0.720 175.598 176.300 0.030 0.000 0.981 16 R CA -0.748 55.369 56.100 0.029 0.000 0.841 16 R CB 0.209 30.521 30.300 0.020 0.000 1.405 16 R HN 0.662 nan 8.270 nan 0.000 0.472 17 N N -0.486 118.230 118.700 0.027 0.000 2.485 17 N HA 0.445 5.185 4.740 0.000 0.000 0.280 17 N C -0.394 175.129 175.510 0.021 0.000 1.205 17 N CA -0.889 52.177 53.050 0.026 0.000 0.959 17 N CB 1.010 39.513 38.487 0.027 0.000 1.206 17 N HN 0.294 nan 8.380 nan 0.000 0.545 18 R N 0.553 121.065 120.500 0.020 0.000 2.582 18 R HA 0.244 4.584 4.340 0.000 0.000 0.453 18 R C 0.172 176.481 176.300 0.015 0.000 0.969 18 R CA -0.367 55.743 56.100 0.016 0.000 1.113 18 R CB 0.166 30.475 30.300 0.016 0.000 1.507 18 R HN 0.941 nan 8.270 nan 0.000 0.587 19 G N 1.696 110.505 108.800 0.016 0.000 2.791 19 G HA2 -0.259 3.701 3.960 0.000 0.000 0.256 19 G HA3 -0.259 3.701 3.960 0.000 0.000 0.256 19 G C -0.242 174.665 174.900 0.012 0.000 1.380 19 G CA -0.360 44.748 45.100 0.014 0.000 0.904 19 G HN 0.245 nan 8.290 nan 0.000 0.563 20 L N -2.368 118.861 121.223 0.010 0.000 3.339 20 L HA -0.048 4.292 4.340 0.000 0.000 0.610 20 L C 1.541 178.415 176.870 0.008 0.000 1.015 20 L CA 1.173 56.017 54.840 0.007 0.000 1.223 20 L CB -2.673 39.389 42.059 0.005 0.000 1.327 20 L HN 2.258 nan 8.230 nan 0.000 0.716 21 A N 3.997 126.821 122.820 0.008 0.000 2.495 21 A HA 0.509 4.829 4.320 0.000 0.000 0.260 21 A C 1.230 178.817 177.584 0.005 0.000 1.608 21 A CA 0.485 52.528 52.037 0.010 0.000 0.834 21 A CB 0.269 19.276 19.000 0.011 0.000 1.526 21 A HN 0.713 nan 8.150 nan 0.000 0.578 22 Q N -1.265 118.539 119.800 0.005 0.000 2.581 22 Q HA 0.126 4.466 4.340 0.000 0.000 0.222 22 Q C 1.374 177.370 176.000 -0.007 0.000 0.904 22 Q CA 0.947 56.750 55.803 0.000 0.000 0.923 22 Q CB -0.726 28.015 28.738 0.005 0.000 1.117 22 Q HN 0.810 nan 8.270 nan 0.000 0.618 23 G N 2.132 110.932 108.800 -0.001 0.000 2.843 23 G HA2 0.156 4.116 3.960 0.000 0.000 0.275 23 G HA3 0.156 4.116 3.960 0.000 0.000 0.275 23 G C 0.537 175.424 174.900 -0.022 0.000 0.709 23 G CA 0.255 45.351 45.100 -0.007 0.000 2.089 23 G HN 0.108 nan 8.290 nan 0.000 0.571 24 T N 1.413 115.949 114.554 -0.030 0.000 2.542 24 T HA -0.101 4.249 4.350 0.000 0.000 0.257 24 T C 0.948 175.616 174.700 -0.053 0.000 1.111 24 T CA 1.518 63.597 62.100 -0.036 0.000 1.203 24 T CB -0.204 68.644 68.868 -0.034 0.000 0.866 24 T HN 0.621 nan 8.240 nan 0.000 0.399 25 D N 1.944 122.303 120.400 -0.068 0.000 2.229 25 D HA 0.457 5.097 4.640 0.000 0.000 0.249 25 D C 0.458 176.686 176.300 -0.120 0.000 1.027 25 D CA -0.886 53.059 54.000 -0.092 0.000 0.923 25 D CB 0.439 41.184 40.800 -0.092 0.000 1.174 25 D HN 0.330 nan 8.370 nan 0.000 0.443 26 V N -0.507 119.320 119.914 -0.145 0.000 3.672 26 V HA 0.286 4.406 4.120 0.000 0.000 0.301 26 V C 0.365 176.290 176.094 -0.282 0.000 1.123 26 V CA 0.174 62.363 62.300 -0.186 0.000 1.210 26 V CB 0.654 32.353 31.823 -0.207 0.000 1.089 26 V HN 0.685 nan 8.190 nan 0.000 0.491 27 S N 0.186 115.623 115.700 -0.438 0.000 2.671 27 S HA 0.372 4.842 4.470 0.000 0.000 0.231 27 S C 0.064 173.980 174.600 -1.139 0.000 0.882 27 S CA 0.210 57.979 58.200 -0.719 0.000 1.476 27 S CB -0.075 62.643 63.200 -0.804 0.000 1.257 27 S HN 0.785 nan 8.310 nan 0.000 0.633 28 F N 0.448 120.032 119.950 -0.609 0.000 2.767 28 F HA 0.470 4.997 4.527 0.000 0.000 0.329 28 F C 1.738 176.744 175.800 -1.322 0.000 0.912 28 F CA 0.248 57.639 58.000 -1.016 0.000 1.115 28 F CB -0.096 37.880 39.000 -1.708 0.000 0.936 28 F HN 0.247 nan 8.300 nan 0.000 0.624 29 G N -0.204 108.076 108.800 -0.866 0.000 3.345 29 G HA2 0.427 4.387 3.960 0.000 0.000 0.202 29 G HA3 0.427 4.387 3.960 0.000 0.000 0.202 29 G C 0.328 175.052 174.900 -0.292 0.000 1.740 29 G CA 0.483 45.305 45.100 -0.463 0.000 0.806 29 G HN 0.200 nan 8.290 nan 0.000 0.718 30 S N -1.774 113.737 115.700 -0.315 0.000 2.725 30 S HA 0.289 4.759 4.470 0.000 0.000 0.196 30 S C -0.070 173.986 174.600 -0.906 0.000 0.803 30 S CA -0.262 57.573 58.200 -0.609 0.000 1.452 30 S CB -0.763 61.991 63.200 -0.743 0.000 1.273 30 S HN 0.333 nan 8.310 nan 0.000 0.575 31 F N 1.654 121.615 119.950 0.019 0.000 1.918 31 F HA 0.660 5.187 4.527 0.000 0.000 0.223 31 F C 1.392 176.972 175.800 -0.367 0.000 1.269 31 F CA 0.281 58.194 58.000 -0.146 0.000 1.256 31 F CB -0.653 38.473 39.000 0.210 0.000 1.985 31 F HN 0.496 nan 8.300 nan 0.000 0.131 32 G N 1.885 110.706 108.800 0.034 0.000 2.915 32 G HA2 -0.225 3.735 3.960 0.000 0.000 0.337 32 G HA3 -0.225 3.735 3.960 0.000 0.000 0.337 32 G C -1.165 173.116 174.900 -1.031 0.000 1.477 32 G CA -0.612 44.177 45.100 -0.517 0.000 0.916 32 G HN 0.438 nan 8.290 nan 0.000 0.550 33 L N 0.136 120.862 121.223 -0.829 0.000 2.322 33 L HA 0.622 4.962 4.340 0.000 0.000 0.279 33 L C 0.496 177.245 176.870 -0.202 0.000 1.036 33 L CA -0.974 53.566 54.840 -0.500 0.000 0.807 33 L CB 1.743 43.615 42.059 -0.312 0.000 1.226 33 L HN 0.683 nan 8.230 nan 0.000 0.433 34 K N 1.467 121.786 120.400 -0.136 0.000 2.118 34 K HA 0.574 4.894 4.320 0.000 0.000 0.254 34 K C 0.307 176.896 176.600 -0.018 0.000 0.961 34 K CA 0.126 56.373 56.287 -0.067 0.000 0.876 34 K CB 1.787 34.255 32.500 -0.054 0.000 1.077 34 K HN 0.558 nan 8.250 nan 0.000 0.440 35 A N 1.732 124.549 122.820 -0.006 0.000 1.823 35 A HA -0.007 4.313 4.320 0.000 0.000 0.214 35 A C 0.958 178.551 177.584 0.016 0.000 1.227 35 A CA 2.300 54.345 52.037 0.012 0.000 0.616 35 A CB -0.809 18.198 19.000 0.011 0.000 0.874 35 A HN 0.911 nan 8.150 nan 0.000 0.455 36 V N -2.747 117.174 119.914 0.013 0.000 0.378 36 V HA -0.266 3.854 4.120 0.000 0.000 0.091 36 V C 1.358 177.463 176.094 0.018 0.000 2.785 36 V CA 1.781 64.091 62.300 0.016 0.000 3.834 36 V CB -2.089 29.747 31.823 0.022 0.000 1.090 36 V HN 1.305 nan 8.190 nan 0.000 1.145 37 G N -1.571 107.241 108.800 0.020 0.000 3.008 37 G HA2 0.756 4.716 3.960 0.000 0.000 0.181 37 G HA3 0.756 4.716 3.960 0.000 0.000 0.181 37 G C -0.082 174.831 174.900 0.020 0.000 1.309 37 G CA 0.254 45.367 45.100 0.021 0.000 1.009 37 G HN 0.340 nan 8.290 nan 0.000 0.584 38 R N -2.229 118.284 120.500 0.022 0.000 2.787 38 R HA 0.549 4.889 4.340 0.000 0.000 0.097 38 R C 1.040 177.355 176.300 0.026 0.000 0.862 38 R CA 0.169 56.282 56.100 0.023 0.000 0.681 38 R CB -0.167 30.145 30.300 0.020 0.000 0.589 38 R HN 1.124 nan 8.270 nan 0.000 0.348 39 G N 1.099 109.914 108.800 0.025 0.000 2.578 39 G HA2 -0.330 3.630 3.960 0.000 0.000 0.275 39 G HA3 -0.330 3.630 3.960 0.000 0.000 0.275 39 G C -1.023 173.896 174.900 0.033 0.000 1.271 39 G CA 0.492 45.608 45.100 0.027 0.000 0.941 39 G HN 0.583 nan 8.290 nan 0.000 0.564 40 R N -1.665 118.855 120.500 0.033 0.000 2.707 40 R HA 0.754 5.094 4.340 0.000 0.000 0.272 40 R C -0.590 175.728 176.300 0.029 0.000 1.011 40 R CA -1.114 55.011 56.100 0.041 0.000 0.893 40 R CB 1.280 31.615 30.300 0.058 0.000 1.233 40 R HN 0.501 nan 8.270 nan 0.000 0.464 41 L N 0.502 121.745 121.223 0.032 0.000 2.400 41 L HA 0.632 4.972 4.340 0.000 0.000 0.264 41 L C -0.108 176.765 176.870 0.005 0.000 1.061 41 L CA -0.717 54.136 54.840 0.021 0.000 0.799 41 L CB 2.032 44.109 42.059 0.031 0.000 1.240 41 L HN 0.665 nan 8.230 nan 0.000 0.461 42 T N -0.534 114.009 114.554 -0.018 0.000 2.893 42 T HA 0.365 4.715 4.350 0.000 0.000 0.291 42 T C 0.813 175.505 174.700 -0.015 0.000 1.028 42 T CA -0.058 62.018 62.100 -0.041 0.000 0.995 42 T CB 1.928 70.703 68.868 -0.156 0.000 1.051 42 T HN 0.677 nan 8.240 nan 0.000 0.470 43 A N 2.185 125.012 122.820 0.012 0.000 1.884 43 A HA -0.209 4.111 4.320 0.000 0.000 0.219 43 A C 2.159 179.745 177.584 0.004 0.000 1.197 43 A CA 1.753 53.787 52.037 -0.005 0.000 0.637 43 A CB -0.523 18.504 19.000 0.045 0.000 0.827 43 A HN 0.821 nan 8.150 nan 0.000 0.450 44 R N -0.952 119.552 120.500 0.007 0.000 2.189 44 R HA -0.067 4.273 4.340 0.000 0.000 0.218 44 R C 2.431 178.735 176.300 0.008 0.000 1.074 44 R CA 1.180 57.284 56.100 0.007 0.000 0.991 44 R CB -0.204 30.095 30.300 -0.002 0.000 0.883 44 R HN 0.727 nan 8.270 nan 0.000 0.457 45 Q N 0.729 120.530 119.800 0.001 0.000 1.922 45 Q HA -0.105 4.235 4.340 0.000 0.000 0.201 45 Q C 2.262 178.304 176.000 0.070 0.000 0.979 45 Q CA 1.604 57.419 55.803 0.019 0.000 0.841 45 Q CB -0.223 28.518 28.738 0.005 0.000 0.903 45 Q HN 0.388 nan 8.270 nan 0.000 0.431 46 I N -1.006 119.622 120.570 0.096 0.000 2.479 46 I HA -0.242 3.928 4.170 0.000 0.000 0.258 46 I C 1.695 177.934 176.117 0.204 0.000 1.165 46 I CA 1.394 62.818 61.300 0.206 0.000 1.422 46 I CB -0.221 37.851 38.000 0.121 0.000 1.087 46 I HN 0.143 nan 8.210 nan 0.000 0.441 47 E N 1.514 121.777 120.200 0.104 0.000 2.140 47 E HA 0.062 4.412 4.350 0.000 0.000 0.191 47 E C 2.449 179.087 176.600 0.063 0.000 0.973 47 E CA 1.166 57.615 56.400 0.082 0.000 0.829 47 E CB 0.023 29.750 29.700 0.045 0.000 0.781 47 E HN 0.618 nan 8.360 nan 0.000 0.466 48 A N 1.248 124.097 122.820 0.048 0.000 1.972 48 A HA -0.067 4.253 4.320 0.000 0.000 0.219 48 A C 2.291 179.891 177.584 0.026 0.000 1.169 48 A CA 1.856 53.910 52.037 0.028 0.000 0.635 48 A CB -0.314 18.697 19.000 0.018 0.000 0.810 48 A HN 0.242 nan 8.150 nan 0.000 0.446 49 A N -0.319 122.526 122.820 0.042 0.000 1.855 49 A HA -0.026 4.294 4.320 0.000 0.000 0.213 49 A C 2.230 179.804 177.584 -0.018 0.000 1.195 49 A CA 1.350 53.388 52.037 0.003 0.000 0.610 49 A CB -0.529 18.470 19.000 -0.002 0.000 0.837 49 A HN 0.519 nan 8.150 nan 0.000 0.444 50 R N -0.097 120.438 120.500 0.058 0.000 2.103 50 R HA -0.189 4.151 4.340 0.000 0.000 0.234 50 R C 2.282 178.601 176.300 0.033 0.000 1.132 50 R CA 1.975 58.127 56.100 0.087 0.000 0.925 50 R CB -0.415 30.007 30.300 0.203 0.000 0.842 50 R HN 0.477 nan 8.270 nan 0.000 0.430 51 R N -0.320 120.201 120.500 0.035 0.000 2.185 51 R HA -0.179 4.161 4.340 0.000 0.000 0.247 51 R C 2.165 178.462 176.300 -0.005 0.000 1.159 51 R CA 1.573 57.681 56.100 0.013 0.000 0.988 51 R CB -0.264 30.045 30.300 0.015 0.000 0.871 51 R HN 0.395 nan 8.270 nan 0.000 0.458 52 A N 0.546 123.358 122.820 -0.012 0.000 1.911 52 A HA -0.028 4.292 4.320 0.000 0.000 0.212 52 A C 2.047 179.603 177.584 -0.047 0.000 1.189 52 A CA 0.480 52.501 52.037 -0.026 0.000 0.639 52 A CB -0.296 18.691 19.000 -0.023 0.000 0.839 52 A HN 0.280 nan 8.150 nan 0.000 0.449 53 M N -0.097 119.466 119.600 -0.060 0.000 2.106 53 M HA -0.172 4.308 4.480 0.000 0.000 0.259 53 M C 1.917 178.159 176.300 -0.097 0.000 1.068 53 M CA 2.366 57.604 55.300 -0.102 0.000 1.100 53 M CB -0.434 32.097 32.600 -0.115 0.000 1.351 53 M HN 0.359 nan 8.290 nan 0.000 0.404 54 T N 0.064 114.585 114.554 -0.056 0.000 2.708 54 T HA -0.144 4.206 4.350 0.000 0.000 0.266 54 T C 1.558 176.227 174.700 -0.053 0.000 1.037 54 T CA 1.458 63.528 62.100 -0.049 0.000 1.146 54 T CB -0.340 68.512 68.868 -0.028 0.000 0.865 54 T HN 0.321 nan 8.240 nan 0.000 0.435 55 R N 1.119 121.592 120.500 -0.045 0.000 2.362 55 R HA 0.228 4.568 4.340 0.000 0.000 0.204 55 R C 1.214 177.482 176.300 -0.053 0.000 1.088 55 R CA 0.439 56.514 56.100 -0.041 0.000 1.121 55 R CB -0.665 29.616 30.300 -0.032 0.000 0.954 55 R HN 0.393 nan 8.270 nan 0.000 0.478 56 A N -1.791 120.986 122.820 -0.072 0.000 1.964 56 A HA 0.126 4.446 4.320 0.000 0.000 0.198 56 A C 1.362 178.889 177.584 -0.095 0.000 1.599 56 A CA 0.167 52.151 52.037 -0.088 0.000 0.968 56 A CB 0.207 19.137 19.000 -0.117 0.000 1.029 56 A HN 0.106 nan 8.150 nan 0.000 0.508 57 V N 0.245 120.097 119.914 -0.103 0.000 3.383 57 V HA -0.114 4.006 4.120 0.000 0.000 0.272 57 V C 1.485 177.542 176.094 -0.061 0.000 1.181 57 V CA 1.806 64.051 62.300 -0.091 0.000 1.171 57 V CB -1.183 30.587 31.823 -0.087 0.000 0.800 57 V HN 0.621 nan 8.190 nan 0.000 0.515 58 K N -0.824 119.543 120.400 -0.055 0.000 6.035 58 K HA -0.331 3.989 4.320 0.000 0.000 0.451 58 K C 1.577 178.157 176.600 -0.034 0.000 0.399 58 K CA 2.641 58.903 56.287 -0.041 0.000 1.899 58 K CB -0.829 31.649 32.500 -0.036 0.000 0.814 58 K HN 0.547 nan 8.250 nan 0.000 0.694 59 R N -1.265 119.215 120.500 -0.033 0.000 4.290 59 R HA -0.049 4.291 4.340 0.000 0.000 0.036 59 R C -0.666 175.618 176.300 -0.027 0.000 0.800 59 R CA 0.425 56.508 56.100 -0.028 0.000 2.409 59 R CB -0.233 30.054 30.300 -0.022 0.000 1.201 59 R HN 0.210 nan 8.270 nan 0.000 0.471 60 Q N 2.234 122.023 119.800 -0.019 0.000 2.839 60 Q HA 0.299 4.639 4.340 0.000 0.000 0.229 60 Q C 0.317 176.313 176.000 -0.007 0.000 1.140 60 Q CA 1.203 57.001 55.803 -0.008 0.000 1.077 60 Q CB -0.366 28.373 28.738 0.003 0.000 1.335 60 Q HN 0.557 nan 8.270 nan 0.000 0.610 61 G N 0.155 108.964 108.800 0.015 0.000 2.850 61 G HA2 -0.233 3.727 3.960 0.000 0.000 0.686 61 G HA3 -0.233 3.727 3.960 0.000 0.000 0.686 61 G C -1.041 173.852 174.900 -0.012 0.000 1.164 61 G CA 0.081 45.205 45.100 0.040 0.000 0.826 61 G HN 0.842 nan 8.290 nan 0.000 0.586 62 K N 0.334 120.724 120.400 -0.016 0.000 2.110 62 K HA 0.776 5.096 4.320 0.000 0.000 0.263 62 K C 0.193 176.570 176.600 -0.372 0.000 0.975 62 K CA -0.949 55.175 56.287 -0.272 0.000 0.895 62 K CB 0.542 32.823 32.500 -0.365 0.000 1.060 62 K HN 0.695 nan 8.250 nan 0.000 0.448 63 I N 0.150 120.365 120.570 -0.592 0.000 2.828 63 I HA 0.543 4.713 4.170 0.000 0.000 0.302 63 I C -1.005 174.833 176.117 -0.465 0.000 1.101 63 I CA -0.793 60.361 61.300 -0.243 0.000 1.031 63 I CB 1.229 39.251 38.000 0.036 0.000 1.231 63 I HN 0.532 nan 8.210 nan 0.000 0.427 64 W N 3.611 125.015 121.300 0.173 0.000 2.902 64 W HA 0.667 5.327 4.660 0.000 0.000 0.346 64 W C -1.155 175.390 176.519 0.045 0.000 1.139 64 W CA -0.626 56.755 57.345 0.060 0.000 1.139 64 W CB 2.232 31.703 29.460 0.018 0.000 1.439 64 W HN 0.347 nan 8.180 nan 0.000 0.558 65 I N 0.210 120.860 120.570 0.132 0.000 2.871 65 I HA 0.283 4.453 4.170 0.000 0.000 0.284 65 I C 0.243 176.315 176.117 -0.074 0.000 1.390 65 I CA -0.936 60.291 61.300 -0.123 0.000 0.958 65 I CB 0.618 38.538 38.000 -0.134 0.000 1.618 65 I HN 0.246 nan 8.210 nan 0.000 0.595 66 R N 2.557 123.037 120.500 -0.034 0.000 4.806 66 R HA 0.275 4.615 4.340 0.000 0.000 0.194 66 R C -0.452 175.840 176.300 -0.014 0.000 2.211 66 R CA 0.097 56.199 56.100 0.005 0.000 1.801 66 R CB -0.237 30.097 30.300 0.056 0.000 1.251 66 R HN 0.551 nan 8.270 nan 0.000 0.747 67 V N -2.488 117.409 119.914 -0.028 0.000 2.655 67 V HA 0.495 4.615 4.120 0.000 0.000 0.301 67 V C -1.047 175.103 176.094 0.093 0.000 1.082 67 V CA -1.242 61.060 62.300 0.003 0.000 0.899 67 V CB 1.466 33.238 31.823 -0.086 0.000 1.014 67 V HN 0.029 nan 8.190 nan 0.000 0.429 68 F N 7.308 127.239 119.950 -0.031 0.000 2.551 68 F HA 0.863 5.390 4.527 0.000 0.000 0.316 68 F C -1.692 174.125 175.800 0.027 0.000 1.089 68 F CA -1.803 56.188 58.000 -0.016 0.000 0.915 68 F CB 3.257 42.241 39.000 -0.028 0.000 1.186 68 F HN 0.466 nan 8.300 nan 0.000 0.456 69 P HA -0.109 nan 4.420 nan 0.000 0.203 69 P C 0.187 177.562 177.300 0.125 0.000 1.202 69 P CA 2.262 65.300 63.100 -0.103 0.000 0.917 69 P CB 0.173 31.781 31.700 -0.154 0.000 0.750 70 D N -2.202 118.282 120.400 0.140 0.000 2.614 70 D HA -0.226 4.414 4.640 0.000 0.000 0.182 70 D C 0.136 176.789 176.300 0.589 0.000 1.067 70 D CA 1.960 56.156 54.000 0.326 0.000 1.053 70 D CB -2.046 38.961 40.800 0.346 0.000 1.117 70 D HN 0.305 nan 8.370 nan 0.000 0.438 71 K N 0.503 121.204 120.400 0.502 0.000 2.285 71 K HA 0.392 4.712 4.320 0.000 0.000 0.286 71 K C -1.879 174.787 176.600 0.110 0.000 1.072 71 K CA -1.782 54.692 56.287 0.311 0.000 0.913 71 K CB 1.382 33.988 32.500 0.177 0.000 1.067 71 K HN -0.115 nan 8.250 nan 0.000 0.479 72 P HA -0.179 nan 4.420 nan 0.000 0.210 72 P C -0.606 176.244 177.300 -0.751 0.000 1.185 72 P CA 0.786 63.300 63.100 -0.977 0.000 0.924 72 P CB -0.026 31.352 31.700 -0.537 0.000 0.786 73 I N -1.298 119.011 120.570 -0.435 0.000 8.192 73 I HA -0.158 4.012 4.170 0.000 0.000 0.126 73 I C 0.926 176.709 176.117 -0.555 0.000 1.847 73 I CA 0.561 61.605 61.300 -0.427 0.000 2.049 73 I CB -2.489 35.224 38.000 -0.479 0.000 3.776 73 I HN 0.216 nan 8.210 nan 0.000 0.173 74 T N 2.707 117.053 114.554 -0.347 0.000 3.225 74 T HA 0.693 5.043 4.350 0.000 0.000 0.347 74 T C 0.117 174.660 174.700 -0.260 0.000 1.254 74 T CA 0.383 62.309 62.100 -0.291 0.000 0.950 74 T CB 2.551 71.316 68.868 -0.172 0.000 1.873 74 T HN 0.804 nan 8.240 nan 0.000 0.563 75 E N -1.374 118.731 120.200 -0.159 0.000 2.500 75 E HA 0.203 4.553 4.350 0.000 0.000 0.288 75 E C -1.910 174.650 176.600 -0.066 0.000 1.147 75 E CA -0.772 55.567 56.400 -0.101 0.000 0.916 75 E CB 0.922 30.563 29.700 -0.098 0.000 1.181 75 E HN 0.448 nan 8.360 nan 0.000 0.433 76 K N 3.657 124.033 120.400 -0.041 0.000 2.213 76 K HA 0.439 4.759 4.320 0.000 0.000 0.270 76 K C -2.252 174.337 176.600 -0.018 0.000 1.002 76 K CA -1.684 54.586 56.287 -0.029 0.000 0.868 76 K CB 1.379 33.865 32.500 -0.023 0.000 1.093 76 K HN 0.379 nan 8.250 nan 0.000 0.454 77 P HA -0.038 nan 4.420 nan 0.000 0.278 77 P C 0.511 177.808 177.300 -0.005 0.000 1.268 77 P CA -0.348 62.747 63.100 -0.009 0.000 0.813 77 P CB 0.373 32.068 31.700 -0.009 0.000 1.180 78 L N -0.295 120.927 121.223 -0.002 0.000 2.368 78 L HA 0.085 4.425 4.340 0.000 0.000 0.162 78 L C 0.994 177.862 176.870 -0.002 0.000 0.994 78 L CA 0.475 55.315 54.840 -0.001 0.000 1.884 78 L CB -1.796 40.264 42.059 0.001 0.000 2.068 78 L HN 0.298 nan 8.230 nan 0.000 0.543 79 A N 0.110 122.929 122.820 -0.001 0.000 2.509 79 A HA 0.354 4.674 4.320 0.000 0.000 0.282 79 A C -0.279 177.303 177.584 -0.003 0.000 1.159 79 A CA 0.656 52.691 52.037 -0.002 0.000 0.863 79 A CB -1.083 17.916 19.000 -0.001 0.000 1.029 79 A HN 0.425 nan 8.150 nan 0.000 0.542 80 V N 4.185 124.096 119.914 -0.005 0.000 2.969 80 V HA 0.557 4.677 4.120 0.000 0.000 0.304 80 V C -0.058 176.032 176.094 -0.007 0.000 1.192 80 V CA -1.046 61.250 62.300 -0.006 0.000 0.962 80 V CB 1.924 33.742 31.823 -0.008 0.000 1.045 80 V HN 1.015 nan 8.190 nan 0.000 0.428 81 R N 3.894 124.390 120.500 -0.007 0.000 2.924 81 R HA 0.329 4.669 4.340 0.000 0.000 0.272 81 R C 0.131 176.425 176.300 -0.010 0.000 1.012 81 R CA 0.393 56.488 56.100 -0.008 0.000 1.171 81 R CB 0.158 30.454 30.300 -0.007 0.000 1.086 81 R HN 0.692 nan 8.270 nan 0.000 0.489 82 M N 0.491 120.085 119.600 -0.010 0.000 2.423 82 M HA 0.244 4.724 4.480 0.000 0.000 0.335 82 M C 0.596 176.888 176.300 -0.013 0.000 1.177 82 M CA -0.020 55.273 55.300 -0.012 0.000 1.038 82 M CB 1.725 34.318 32.600 -0.012 0.000 1.641 82 M HN 0.825 nan 8.290 nan 0.000 0.455 83 G N 2.597 111.387 108.800 -0.016 0.000 2.323 83 G HA2 -0.236 3.724 3.960 0.000 0.000 0.292 83 G HA3 -0.236 3.724 3.960 0.000 0.000 0.292 83 G C 0.346 175.237 174.900 -0.014 0.000 1.040 83 G CA 0.203 45.293 45.100 -0.017 0.000 0.942 83 G HN 0.638 nan 8.290 nan 0.000 0.506 84 K N 0.227 120.619 120.400 -0.014 0.000 2.699 84 K HA 0.480 4.800 4.320 0.000 0.000 0.210 84 K C 0.959 177.553 176.600 -0.011 0.000 1.076 84 K CA 0.507 56.787 56.287 -0.011 0.000 1.109 84 K CB 0.350 32.844 32.500 -0.010 0.000 0.862 84 K HN 1.645 nan 8.250 nan 0.000 0.470 85 G N 1.455 110.247 108.800 -0.013 0.000 2.525 85 G HA2 -0.161 3.799 3.960 0.000 0.000 0.685 85 G HA3 -0.161 3.799 3.960 0.000 0.000 0.685 85 G C -0.975 173.915 174.900 -0.017 0.000 1.285 85 G CA -1.100 43.993 45.100 -0.012 0.000 0.849 85 G HN 0.102 nan 8.290 nan 0.000 0.653 86 K N 0.383 120.773 120.400 -0.017 0.000 2.402 86 K HA 0.496 4.816 4.320 0.000 0.000 0.265 86 K C 1.655 178.236 176.600 -0.032 0.000 0.978 86 K CA 1.428 57.701 56.287 -0.024 0.000 0.913 86 K CB -0.002 32.488 32.500 -0.017 0.000 0.954 86 K HN 1.245 nan 8.250 nan 0.000 0.511 87 G N 1.105 109.878 108.800 -0.046 0.000 2.597 87 G HA2 -0.028 3.932 3.960 0.000 0.000 0.194 87 G HA3 -0.028 3.932 3.960 0.000 0.000 0.194 87 G C -0.729 174.132 174.900 -0.065 0.000 1.625 87 G CA -0.004 45.061 45.100 -0.058 0.000 1.050 87 G HN 0.777 nan 8.290 nan 0.000 0.531 88 N N -1.769 116.876 118.700 -0.092 0.000 2.455 88 N HA 0.284 5.024 4.740 0.000 0.000 0.285 88 N C -0.787 174.629 175.510 -0.156 0.000 1.080 88 N CA -0.782 52.212 53.050 -0.095 0.000 0.932 88 N CB 2.011 40.461 38.487 -0.063 0.000 1.610 88 N HN 0.257 nan 8.380 nan 0.000 0.493 89 V N 2.459 122.263 119.914 -0.183 0.000 2.644 89 V HA -0.099 4.021 4.120 0.000 0.000 0.303 89 V C 1.025 176.954 176.094 -0.275 0.000 1.058 89 V CA 0.954 63.072 62.300 -0.304 0.000 1.228 89 V CB 0.552 32.206 31.823 -0.282 0.000 0.861 89 V HN 0.833 nan 8.190 nan 0.000 0.484 90 E N 3.832 123.792 120.200 -0.400 0.000 2.175 90 E HA 0.223 4.573 4.350 0.000 0.000 0.193 90 E C 0.458 176.942 176.600 -0.194 0.000 0.962 90 E CA 0.665 56.909 56.400 -0.261 0.000 0.981 90 E CB 0.209 29.750 29.700 -0.265 0.000 1.093 90 E HN 0.782 nan 8.360 nan 0.000 0.483 91 Y N -3.132 117.043 120.300 -0.209 0.000 3.012 91 Y HA 0.710 5.260 4.550 0.000 0.000 0.324 91 Y C -1.019 174.645 175.900 -0.394 0.000 1.342 91 Y CA -1.545 56.474 58.100 -0.135 0.000 1.076 91 Y CB 0.531 38.974 38.460 -0.028 0.000 1.372 91 Y HN -0.129 nan 8.280 nan 0.000 0.688 92 W N 0.620 122.136 121.300 0.360 0.000 2.802 92 W HA 0.603 5.263 4.660 0.000 0.000 0.331 92 W C -1.490 175.145 176.519 0.193 0.000 1.021 92 W CA -0.729 56.720 57.345 0.173 0.000 1.259 92 W CB 1.848 31.320 29.460 0.020 0.000 1.323 92 W HN 0.414 nan 8.180 nan 0.000 0.432 93 V N 3.182 123.318 119.914 0.370 0.000 2.743 93 V HA 0.821 4.941 4.120 0.000 0.000 0.301 93 V C -0.151 176.039 176.094 0.160 0.000 1.057 93 V CA -0.679 61.763 62.300 0.237 0.000 1.006 93 V CB 1.676 33.643 31.823 0.240 0.000 1.024 93 V HN 0.546 nan 8.190 nan 0.000 0.473 94 A N 6.054 128.929 122.820 0.093 0.000 2.399 94 A HA 0.601 4.921 4.320 0.000 0.000 0.327 94 A C -0.816 176.809 177.584 0.068 0.000 1.367 94 A CA -0.584 51.495 52.037 0.069 0.000 0.842 94 A CB 0.227 19.239 19.000 0.020 0.000 1.142 94 A HN 0.650 nan 8.150 nan 0.000 0.495 95 L N 3.586 124.857 121.223 0.081 0.000 2.615 95 L HA 0.210 4.550 4.340 0.000 0.000 0.271 95 L C 0.336 177.239 176.870 0.054 0.000 1.183 95 L CA 0.799 55.679 54.840 0.067 0.000 0.933 95 L CB -0.670 41.431 42.059 0.071 0.000 1.199 95 L HN 0.656 nan 8.230 nan 0.000 0.487 96 I N 2.128 122.724 120.570 0.044 0.000 3.042 96 I HA 0.762 4.932 4.170 0.000 0.000 0.310 96 I C -0.825 175.311 176.117 0.031 0.000 1.117 96 I CA -0.715 60.606 61.300 0.035 0.000 1.003 96 I CB 2.235 40.254 38.000 0.032 0.000 1.228 96 I HN 0.614 nan 8.210 nan 0.000 0.443 97 Q N 1.670 121.485 119.800 0.025 0.000 2.626 97 Q HA 0.598 4.938 4.340 0.000 0.000 0.300 97 Q C -3.091 172.919 176.000 0.016 0.000 0.988 97 Q CA -2.152 53.663 55.803 0.021 0.000 0.761 97 Q CB 0.747 29.497 28.738 0.020 0.000 1.494 97 Q HN 0.380 nan 8.270 nan 0.000 0.439 98 P HA 0.075 nan 4.420 nan 0.000 0.261 98 P C 0.057 177.360 177.300 0.006 0.000 1.165 98 P CA 2.411 65.518 63.100 0.011 0.000 0.759 98 P CB -0.134 31.572 31.700 0.010 0.000 0.772 99 G N 1.627 110.428 108.800 0.003 0.000 2.531 99 G HA2 -0.157 3.803 3.960 0.000 0.000 0.283 99 G HA3 -0.157 3.803 3.960 0.000 0.000 0.283 99 G C -0.441 174.455 174.900 -0.006 0.000 1.068 99 G CA -0.421 44.676 45.100 -0.005 0.000 1.273 99 G HN 0.493 nan 8.290 nan 0.000 0.532 100 K N 0.572 120.968 120.400 -0.007 0.000 2.471 100 K HA 0.506 4.826 4.320 0.000 0.000 0.252 100 K C 0.235 176.824 176.600 -0.018 0.000 0.938 100 K CA -1.006 55.277 56.287 -0.006 0.000 0.796 100 K CB 1.938 34.440 32.500 0.005 0.000 1.161 100 K HN 0.635 nan 8.250 nan 0.000 0.425 101 V N 7.718 127.620 119.914 -0.021 0.000 2.180 101 V HA 0.027 4.147 4.120 0.000 0.000 0.238 101 V C 1.338 177.412 176.094 -0.034 0.000 1.337 101 V CA 0.384 62.667 62.300 -0.028 0.000 1.338 101 V CB -1.044 30.773 31.823 -0.010 0.000 1.431 101 V HN 0.699 nan 8.190 nan 0.000 0.498 102 L N 4.908 126.112 121.223 -0.032 0.000 2.017 102 L HA 0.004 4.344 4.340 0.000 0.000 0.208 102 L C 0.553 177.243 176.870 -0.300 0.000 1.073 102 L CA 1.690 56.478 54.840 -0.087 0.000 0.745 102 L CB -0.393 41.746 42.059 0.133 0.000 0.894 102 L HN 0.542 nan 8.230 nan 0.000 0.432 103 Y N -1.954 118.325 120.300 -0.036 0.000 2.818 103 Y HA 0.544 5.094 4.550 0.000 0.000 0.322 103 Y C -0.603 175.359 175.900 0.104 0.000 1.323 103 Y CA -1.222 56.926 58.100 0.080 0.000 1.090 103 Y CB 1.493 40.037 38.460 0.139 0.000 1.328 103 Y HN -0.156 nan 8.280 nan 0.000 0.482 104 E N 0.716 121.264 120.200 0.581 0.000 2.400 104 E HA 0.531 4.881 4.350 0.000 0.000 0.285 104 E C -1.683 175.486 176.600 0.949 0.000 1.005 104 E CA -0.622 56.135 56.400 0.595 0.000 0.816 104 E CB 2.806 32.725 29.700 0.365 0.000 1.220 104 E HN 0.513 nan 8.360 nan 0.000 0.426 105 M N 1.326 121.440 119.600 0.857 0.000 2.618 105 M HA 0.341 4.821 4.480 0.000 0.000 0.281 105 M C -1.114 175.652 176.300 0.777 0.000 1.267 105 M CA -0.140 55.661 55.300 0.836 0.000 0.845 105 M CB 2.023 35.000 32.600 0.628 0.000 1.732 105 M HN 0.661 nan 8.290 nan 0.000 0.461 106 D N -0.385 120.416 120.400 0.669 0.000 1.756 106 D HA 0.110 4.750 4.640 0.000 0.000 0.648 106 D C 0.918 177.446 176.300 0.380 0.000 0.769 106 D CA 0.649 54.933 54.000 0.473 0.000 1.133 106 D CB 0.068 41.066 40.800 0.329 0.000 1.444 106 D HN 0.737 nan 8.370 nan 0.000 0.482 107 G N 0.992 109.986 108.800 0.323 0.000 3.332 107 G HA2 0.421 4.381 3.960 0.000 0.000 0.242 107 G HA3 0.421 4.381 3.960 0.000 0.000 0.242 107 G C -0.029 174.966 174.900 0.157 0.000 1.276 107 G CA 0.360 45.581 45.100 0.201 0.000 0.988 107 G HN 0.164 nan 8.290 nan 0.000 0.517 108 V N -0.733 119.302 119.914 0.201 0.000 3.147 108 V HA 0.437 4.557 4.120 0.000 0.000 0.306 108 V C -2.258 173.912 176.094 0.126 0.000 1.209 108 V CA -1.728 60.640 62.300 0.114 0.000 1.023 108 V CB 2.931 34.779 31.823 0.041 0.000 1.059 108 V HN 0.010 nan 8.190 nan 0.000 0.435 109 P HA 0.060 nan 4.420 nan 0.000 0.269 109 P C 0.359 177.598 177.300 -0.100 0.000 1.205 109 P CA 0.159 63.272 63.100 0.021 0.000 0.780 109 P CB 0.438 32.125 31.700 -0.021 0.000 0.858 110 E N 1.707 121.885 120.200 -0.035 0.000 2.051 110 E HA -0.169 4.181 4.350 0.000 0.000 0.189 110 E C 1.551 177.974 176.600 -0.295 0.000 0.979 110 E CA 1.083 57.354 56.400 -0.215 0.000 0.803 110 E CB -0.546 29.290 29.700 0.227 0.000 0.761 110 E HN 0.490 nan 8.360 nan 0.000 0.451 111 E N 0.963 121.070 120.200 -0.154 0.000 2.267 111 E HA -0.107 4.243 4.350 0.000 0.000 0.197 111 E C 1.807 178.283 176.600 -0.206 0.000 0.998 111 E CA 0.338 56.639 56.400 -0.165 0.000 0.830 111 E CB -0.052 29.592 29.700 -0.093 0.000 0.751 111 E HN 0.145 nan 8.360 nan 0.000 0.491 112 L N -0.618 120.477 121.223 -0.214 0.000 2.145 112 L HA 0.135 4.475 4.340 0.000 0.000 0.201 112 L C 2.071 178.778 176.870 -0.272 0.000 1.075 112 L CA 1.562 56.279 54.840 -0.204 0.000 0.773 112 L CB -1.105 40.861 42.059 -0.154 0.000 0.936 112 L HN 0.206 nan 8.230 nan 0.000 0.451 113 A N 0.412 123.008 122.820 -0.372 0.000 1.997 113 A HA -0.303 4.017 4.320 0.000 0.000 0.221 113 A C 2.276 179.792 177.584 -0.113 0.000 1.172 113 A CA 2.040 53.860 52.037 -0.362 0.000 0.645 113 A CB -0.554 18.063 19.000 -0.638 0.000 0.813 113 A HN 0.474 nan 8.150 nan 0.000 0.454 114 R N -0.329 119.943 120.500 -0.380 0.000 2.064 114 R HA -0.037 4.303 4.340 0.000 0.000 0.228 114 R C 1.499 177.687 176.300 -0.187 0.000 1.144 114 R CA 1.435 57.205 56.100 -0.551 0.000 0.932 114 R CB -0.207 29.711 30.300 -0.637 0.000 0.833 114 R HN 0.362 nan 8.270 nan 0.000 0.429 115 E N -0.328 119.761 120.200 -0.185 0.000 2.330 115 E HA 0.068 4.418 4.350 0.000 0.000 0.210 115 E C -0.194 176.333 176.600 -0.122 0.000 1.256 115 E CA 0.238 56.568 56.400 -0.116 0.000 1.346 115 E CB 0.509 30.143 29.700 -0.109 0.000 1.308 115 E HN 0.441 nan 8.360 nan 0.000 0.441 116 A N -0.775 121.954 122.820 -0.153 0.000 1.933 116 A HA 0.138 4.458 4.320 0.000 0.000 0.198 116 A C 1.261 178.702 177.584 -0.240 0.000 1.617 116 A CA -0.151 51.733 52.037 -0.256 0.000 1.039 116 A CB -0.087 18.654 19.000 -0.432 0.000 1.066 116 A HN 0.184 nan 8.150 nan 0.000 0.484 117 F N 0.988 120.963 119.950 0.042 0.000 2.387 117 F HA 0.169 4.696 4.527 0.000 0.000 0.294 117 F C 2.052 177.858 175.800 0.009 0.000 1.093 117 F CA 1.123 59.138 58.000 0.024 0.000 1.420 117 F CB -0.049 39.035 39.000 0.140 0.000 1.086 117 F HN 0.177 nan 8.300 nan 0.000 0.531 118 K N 0.987 121.499 120.400 0.187 0.000 2.113 118 K HA -0.144 4.176 4.320 0.000 0.000 0.208 118 K C 1.166 177.796 176.600 0.050 0.000 1.047 118 K CA 1.205 57.551 56.287 0.099 0.000 0.928 118 K CB -0.354 32.171 32.500 0.041 0.000 0.716 118 K HN 0.258 nan 8.250 nan 0.000 0.446 119 L N 0.240 121.473 121.223 0.018 0.000 2.922 119 L HA 0.112 4.452 4.340 0.000 0.000 0.244 119 L C 0.837 177.702 176.870 -0.008 0.000 1.324 119 L CA 0.007 54.843 54.840 -0.006 0.000 1.172 119 L CB 0.138 42.177 42.059 -0.032 0.000 1.545 119 L HN 0.303 nan 8.230 nan 0.000 0.438 120 A N -0.932 121.898 122.820 0.016 0.000 1.792 120 A HA 0.295 4.615 4.320 0.000 0.000 0.189 120 A C 1.927 179.518 177.584 0.013 0.000 1.926 120 A CA 0.577 52.610 52.037 -0.006 0.000 1.493 120 A CB -0.317 18.657 19.000 -0.043 0.000 1.554 120 A HN 0.229 nan 8.150 nan 0.000 0.340 121 A N 0.494 123.343 122.820 0.048 0.000 2.186 121 A HA 0.285 4.605 4.320 0.000 0.000 0.219 121 A C 2.091 179.698 177.584 0.039 0.000 1.159 121 A CA 2.137 54.206 52.037 0.052 0.000 0.680 121 A CB -0.621 18.425 19.000 0.077 0.000 0.787 121 A HN 1.293 nan 8.150 nan 0.000 0.467 122 A N 0.252 123.089 122.820 0.029 0.000 1.861 122 A HA -0.008 4.312 4.320 0.000 0.000 0.212 122 A C 1.957 179.552 177.584 0.017 0.000 1.199 122 A CA 1.208 53.257 52.037 0.021 0.000 0.613 122 A CB -0.280 18.728 19.000 0.014 0.000 0.846 122 A HN 0.338 nan 8.150 nan 0.000 0.446 123 K N 0.252 120.661 120.400 0.015 0.000 2.281 123 K HA -0.016 4.304 4.320 0.000 0.000 0.203 123 K C 0.328 176.942 176.600 0.023 0.000 1.046 123 K CA 0.368 56.664 56.287 0.014 0.000 0.938 123 K CB -0.713 31.795 32.500 0.013 0.000 0.737 123 K HN 0.439 nan 8.250 nan 0.000 0.458 124 L N 2.363 123.606 121.223 0.034 0.000 2.319 124 L HA 0.083 4.423 4.340 0.000 0.000 0.280 124 L C -1.365 175.525 176.870 0.033 0.000 1.099 124 L CA -1.555 53.312 54.840 0.046 0.000 0.828 124 L CB 0.891 42.990 42.059 0.067 0.000 1.150 124 L HN -0.146 nan 8.230 nan 0.000 0.442 125 P HA -0.040 nan 4.420 nan 0.000 0.221 125 P C -0.065 177.249 177.300 0.022 0.000 1.150 125 P CA 0.889 63.999 63.100 0.016 0.000 0.800 125 P CB 0.259 31.963 31.700 0.007 0.000 0.787 126 I N -0.094 120.495 120.570 0.032 0.000 2.612 126 I HA 0.090 4.260 4.170 0.000 0.000 0.295 126 I C 0.837 176.975 176.117 0.035 0.000 1.011 126 I CA -0.844 60.476 61.300 0.032 0.000 1.326 126 I CB 0.461 38.483 38.000 0.037 0.000 1.427 126 I HN -0.188 nan 8.210 nan 0.000 0.537 127 K N 3.134 123.552 120.400 0.031 0.000 2.220 127 K HA 0.336 4.656 4.320 0.000 0.000 0.283 127 K C -0.322 176.299 176.600 0.035 0.000 1.098 127 K CA -0.509 55.798 56.287 0.032 0.000 0.928 127 K CB -0.553 31.963 32.500 0.027 0.000 1.214 127 K HN 0.722 nan 8.250 nan 0.000 0.442 128 T N -0.318 114.261 114.554 0.042 0.000 2.902 128 T HA 0.319 4.669 4.350 0.000 0.000 0.280 128 T C 0.113 174.844 174.700 0.052 0.000 0.992 128 T CA -0.657 61.467 62.100 0.039 0.000 1.015 128 T CB 1.840 70.730 68.868 0.038 0.000 1.044 128 T HN 0.476 nan 8.240 nan 0.000 0.520 129 T N -0.184 114.398 114.554 0.046 0.000 2.864 129 T HA 0.610 4.960 4.350 0.000 0.000 0.289 129 T C -1.629 173.136 174.700 0.108 0.000 1.082 129 T CA -0.827 61.327 62.100 0.090 0.000 1.009 129 T CB 1.141 70.054 68.868 0.075 0.000 1.234 129 T HN 0.547 nan 8.240 nan 0.000 0.526 130 F N 1.978 121.946 119.950 0.030 0.000 2.399 130 F HA 0.695 5.222 4.527 0.000 0.000 0.328 130 F C -0.019 175.817 175.800 0.060 0.000 1.084 130 F CA 0.101 58.133 58.000 0.054 0.000 1.053 130 F CB 1.144 40.208 39.000 0.107 0.000 1.209 130 F HN 0.474 nan 8.300 nan 0.000 0.502 131 V N -0.456 119.275 119.914 -0.305 0.000 3.080 131 V HA 0.826 4.946 4.120 0.000 0.000 0.311 131 V C -0.636 175.423 176.094 -0.059 0.000 1.389 131 V CA -0.377 61.872 62.300 -0.085 0.000 1.049 131 V CB 1.225 32.970 31.823 -0.130 0.000 1.078 131 V HN 0.914 nan 8.190 nan 0.000 0.468 132 T N -3.128 111.417 114.554 -0.016 0.000 2.716 132 T HA 0.546 4.896 4.350 0.000 0.000 0.286 132 T C 0.431 175.052 174.700 -0.131 0.000 1.052 132 T CA 0.037 62.121 62.100 -0.027 0.000 1.024 132 T CB 2.364 71.267 68.868 0.059 0.000 1.349 132 T HN 0.903 nan 8.240 nan 0.000 0.525 133 K N 0.402 120.690 120.400 -0.186 0.000 1.991 133 K HA 0.168 4.488 4.320 0.000 0.000 0.208 133 K C -0.370 176.152 176.600 -0.131 0.000 1.038 133 K CA 1.321 57.492 56.287 -0.192 0.000 0.943 133 K CB -0.701 31.662 32.500 -0.228 0.000 0.736 133 K HN 0.907 nan 8.250 nan 0.000 0.440 134 T N -0.205 114.289 114.554 -0.100 0.000 0.542 134 T HA -0.108 4.242 4.350 0.000 0.000 0.774 134 T C 0.287 174.938 174.700 -0.081 0.000 0.992 134 T CA 0.302 62.360 62.100 -0.070 0.000 4.076 134 T CB -0.372 68.464 68.868 -0.054 0.000 2.303 134 T HN 0.086 nan 8.240 nan 0.000 0.398 135 V N 2.767 122.642 119.914 -0.064 0.000 3.623 135 V HA 0.297 4.417 4.120 0.000 0.000 0.274 135 V C 0.738 176.795 176.094 -0.062 0.000 1.244 135 V CA 1.271 63.531 62.300 -0.066 0.000 1.182 135 V CB -1.085 30.707 31.823 -0.051 0.000 0.925 135 V HN 0.779 nan 8.190 nan 0.000 0.462 136 M N 0.000 119.564 119.600 -0.061 0.000 2.572 136 M HA 0.000 4.480 4.480 0.000 0.000 0.227 136 M CA 0.000 55.268 55.300 -0.054 0.000 0.988 136 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411