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 3m3q_1_B DATA FIRST_RESID 0 DATA SEQUENCE MQGVNIYNIS AGTSVDLAAP VTTGDIVTFF SSALNLNAGA GNPNNTTLNL DATA SEQUENCE FAENGAYLLH IAFRLQENVI IFNSRQPDGP WLVEQRVSDV ANQFAGIDGK DATA SEQUENCE AMVTVFDHGD KYQVVINEKT VIQYTKQISG LTSSLSYNAT EETSIFSTVV DATA SEQUENCE EAVTYTGLA 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.323 176.300 0.038 0.000 1.140 0 M CA 0.000 55.318 55.300 0.030 0.000 0.988 0 M CB 0.000 32.614 32.600 0.023 0.000 1.302 1 Q N 1.295 121.122 119.800 0.044 0.000 2.361 1 Q HA 0.656 5.002 4.340 0.009 0.000 0.276 1 Q C 0.539 176.571 176.000 0.052 0.000 1.022 1 Q CA 0.893 56.731 55.803 0.060 0.000 0.898 1 Q CB 0.733 29.512 28.738 0.069 0.000 1.246 1 Q HN 0.805 nan 8.270 nan 0.000 0.410 2 G N -0.405 108.429 108.800 0.057 0.000 2.692 2 G HA2 0.632 4.597 3.960 0.009 0.000 0.291 2 G HA3 0.632 4.597 3.960 0.009 0.000 0.291 2 G C -1.664 173.234 174.900 -0.005 0.000 1.423 2 G CA -0.614 44.501 45.100 0.025 0.000 0.843 2 G HN 0.413 nan 8.290 nan 0.000 0.486 3 V N 1.459 121.335 119.914 -0.064 0.000 2.531 3 V HA 0.530 4.655 4.120 0.009 0.000 0.301 3 V C -0.731 175.254 176.094 -0.182 0.000 1.034 3 V CA -1.030 61.159 62.300 -0.185 0.000 0.865 3 V CB 1.694 33.401 31.823 -0.192 0.000 0.995 3 V HN 0.692 nan 8.190 nan 0.000 0.424 4 N N 4.246 122.819 118.700 -0.211 0.000 2.269 4 N HA 0.681 5.426 4.740 0.009 0.000 0.304 4 N C -1.313 173.989 175.510 -0.347 0.000 1.072 4 N CA -0.474 52.422 53.050 -0.257 0.000 0.802 4 N CB 3.054 41.466 38.487 -0.126 0.000 1.348 4 N HN 0.485 nan 8.380 nan 0.000 0.484 5 I N 2.143 122.397 120.570 -0.527 0.000 2.465 5 I HA 0.384 4.559 4.170 0.009 0.000 0.291 5 I C -1.268 174.481 176.117 -0.614 0.000 1.014 5 I CA -0.682 60.377 61.300 -0.402 0.000 1.093 5 I CB 1.150 38.997 38.000 -0.254 0.000 1.267 5 I HN 0.365 nan 8.210 nan 0.000 0.431 6 Y N 3.335 123.603 120.300 -0.053 0.000 2.442 6 Y HA 0.387 4.942 4.550 0.010 0.000 0.344 6 Y C -0.273 175.634 175.900 0.011 0.000 0.976 6 Y CA -0.905 57.185 58.100 -0.017 0.000 1.040 6 Y CB 1.531 39.987 38.460 -0.007 0.000 1.228 6 Y HN 0.429 nan 8.280 nan 0.000 0.451 7 N N 3.738 122.533 118.700 0.159 0.000 2.546 7 N HA 0.391 5.136 4.740 0.009 0.000 0.238 7 N C -1.358 174.253 175.510 0.168 0.000 0.984 7 N CA -0.482 52.644 53.050 0.127 0.000 0.935 7 N CB 0.886 39.417 38.487 0.074 0.000 1.122 7 N HN 0.343 nan 8.380 nan 0.000 0.510 8 I N 1.991 122.684 120.570 0.206 0.000 2.291 8 I HA 0.178 4.353 4.170 0.009 0.000 0.290 8 I C 0.617 176.918 176.117 0.307 0.000 1.050 8 I CA -0.291 61.161 61.300 0.255 0.000 1.245 8 I CB 0.252 38.451 38.000 0.331 0.000 1.405 8 I HN 0.312 nan 8.210 nan 0.000 0.478 9 S N 4.462 120.296 115.700 0.224 0.000 2.580 9 S HA 0.472 4.947 4.470 0.009 0.000 0.274 9 S C 0.731 175.433 174.600 0.171 0.000 1.329 9 S CA -0.663 57.657 58.200 0.201 0.000 1.036 9 S CB 1.185 64.451 63.200 0.110 0.000 0.919 9 S HN 0.763 nan 8.310 nan 0.000 0.515 10 A N 1.653 124.519 122.820 0.078 0.000 2.567 10 A HA 0.461 4.786 4.320 0.009 0.000 0.240 10 A C 1.464 178.917 177.584 -0.218 0.000 1.053 10 A CA 0.339 52.143 52.037 -0.388 0.000 0.755 10 A CB -1.087 17.703 19.000 -0.350 0.000 0.978 10 A HN 1.853 nan 8.150 nan 0.000 0.507 11 G N 1.560 110.206 108.800 -0.255 0.000 2.141 11 G HA2 -0.047 3.918 3.960 0.009 0.000 0.242 11 G HA3 -0.047 3.918 3.960 0.009 0.000 0.242 11 G C 0.388 175.274 174.900 -0.023 0.000 0.982 11 G CA 1.021 46.060 45.100 -0.102 0.000 0.662 11 G HN 2.419 nan 8.290 nan 0.000 0.527 12 T N -2.306 112.254 114.554 0.011 0.000 2.864 12 T HA 0.872 5.227 4.350 0.009 0.000 0.289 12 T C -0.046 174.707 174.700 0.088 0.000 1.082 12 T CA 0.485 62.612 62.100 0.045 0.000 1.009 12 T CB 2.231 71.131 68.868 0.054 0.000 1.234 12 T HN 1.566 nan 8.240 nan 0.000 0.526 13 S N -0.478 115.255 115.700 0.056 0.000 2.671 13 S HA 0.898 5.373 4.470 0.009 0.000 0.299 13 S C -0.536 174.089 174.600 0.042 0.000 1.116 13 S CA -0.450 57.787 58.200 0.062 0.000 0.912 13 S CB 1.277 64.449 63.200 -0.047 0.000 1.130 13 S HN 1.881 nan 8.310 nan 0.000 0.501 14 V N -1.747 118.183 119.914 0.026 0.000 2.971 14 V HA 0.649 4.774 4.120 0.009 0.000 0.309 14 V C -1.720 174.333 176.094 -0.068 0.000 1.130 14 V CA -0.929 61.370 62.300 -0.002 0.000 0.964 14 V CB 1.869 33.701 31.823 0.015 0.000 1.029 14 V HN 0.905 nan 8.190 nan 0.000 0.427 15 D N 3.416 123.792 120.400 -0.041 0.000 2.198 15 D HA 0.529 5.174 4.640 0.009 0.000 0.245 15 D C -0.122 176.143 176.300 -0.058 0.000 1.079 15 D CA -0.089 53.883 54.000 -0.047 0.000 0.854 15 D CB 2.383 43.176 40.800 -0.011 0.000 1.148 15 D HN 0.563 nan 8.370 nan 0.000 0.456 16 L N 1.356 122.516 121.223 -0.105 0.000 2.397 16 L HA 0.211 4.556 4.340 0.009 0.000 0.271 16 L C 1.508 178.437 176.870 0.097 0.000 1.148 16 L CA -0.385 54.412 54.840 -0.072 0.000 0.825 16 L CB 0.894 42.892 42.059 -0.102 0.000 1.117 16 L HN 0.470 nan 8.230 nan 0.000 0.456 17 A N 2.742 125.696 122.820 0.224 0.000 2.081 17 A HA 0.410 4.735 4.320 0.009 0.000 0.214 17 A C 0.910 178.551 177.584 0.094 0.000 1.158 17 A CA 0.912 53.032 52.037 0.138 0.000 0.724 17 A CB 0.028 19.100 19.000 0.120 0.000 0.826 17 A HN 0.707 nan 8.150 nan 0.000 0.463 18 A N 1.021 123.906 122.820 0.109 0.000 2.411 18 A HA 0.634 4.959 4.320 0.009 0.000 0.285 18 A C -2.948 174.672 177.584 0.060 0.000 1.129 18 A CA -1.627 50.453 52.037 0.072 0.000 0.736 18 A CB 0.884 19.924 19.000 0.065 0.000 1.186 18 A HN 0.136 nan 8.150 nan 0.000 0.445 19 P HA 0.201 nan 4.420 nan 0.000 0.269 19 P C -0.387 176.942 177.300 0.049 0.000 1.215 19 P CA 0.099 63.225 63.100 0.042 0.000 0.780 19 P CB 0.997 32.724 31.700 0.045 0.000 0.898 20 V N 2.492 122.436 119.914 0.050 0.000 2.370 20 V HA 0.366 4.491 4.120 0.009 0.000 0.279 20 V C 0.909 177.058 176.094 0.091 0.000 1.029 20 V CA 0.201 62.539 62.300 0.064 0.000 0.870 20 V CB 0.889 32.740 31.823 0.048 0.000 0.984 20 V HN 0.762 nan 8.190 nan 0.000 0.451 21 T N 2.656 117.265 114.554 0.093 0.000 2.724 21 T HA 0.345 4.701 4.350 0.009 0.000 0.274 21 T C 0.084 174.847 174.700 0.105 0.000 0.984 21 T CA -0.341 61.817 62.100 0.096 0.000 1.024 21 T CB 1.735 70.648 68.868 0.075 0.000 1.320 21 T HN 0.602 nan 8.240 nan 0.000 0.555 22 T N 1.625 116.233 114.554 0.091 0.000 2.800 22 T HA 0.383 4.739 4.350 0.009 0.000 0.283 22 T C 1.317 176.088 174.700 0.118 0.000 0.999 22 T CA 1.471 63.630 62.100 0.099 0.000 1.176 22 T CB -0.334 68.578 68.868 0.073 0.000 0.973 22 T HN 1.235 nan 8.240 nan 0.000 0.519 23 G N 3.386 112.283 108.800 0.162 0.000 2.194 23 G HA2 -0.187 3.778 3.960 0.009 0.000 0.236 23 G HA3 -0.187 3.778 3.960 0.009 0.000 0.236 23 G C -0.085 174.915 174.900 0.165 0.000 0.987 23 G CA -0.203 45.003 45.100 0.177 0.000 0.635 23 G HN 0.653 nan 8.290 nan 0.000 0.520 24 D N 0.353 120.836 120.400 0.138 0.000 2.432 24 D HA 0.700 5.345 4.640 0.009 0.000 0.258 24 D C 0.672 177.019 176.300 0.078 0.000 1.146 24 D CA 0.010 54.079 54.000 0.115 0.000 1.015 24 D CB 1.075 41.933 40.800 0.098 0.000 1.107 24 D HN 0.153 nan 8.370 nan 0.000 0.529 25 I N 0.273 120.873 120.570 0.050 0.000 2.769 25 I HA 0.406 4.582 4.170 0.009 0.000 0.298 25 I C -0.570 175.528 176.117 -0.031 0.000 1.128 25 I CA -0.973 60.277 61.300 -0.083 0.000 1.031 25 I CB 1.460 39.359 38.000 -0.169 0.000 1.235 25 I HN 0.039 nan 8.210 nan 0.000 0.423 26 V N 4.106 123.926 119.914 -0.156 0.000 2.623 26 V HA 0.683 4.808 4.120 0.009 0.000 0.304 26 V C -0.856 175.057 176.094 -0.301 0.000 1.054 26 V CA 0.153 62.320 62.300 -0.222 0.000 0.882 26 V CB 2.167 33.819 31.823 -0.285 0.000 1.002 26 V HN 0.933 nan 8.190 nan 0.000 0.424 27 T N 7.589 121.950 114.554 -0.323 0.000 2.824 27 T HA 0.628 4.983 4.350 0.009 0.000 0.282 27 T C -0.949 173.422 174.700 -0.547 0.000 0.993 27 T CA -0.022 61.842 62.100 -0.395 0.000 0.967 27 T CB 0.986 69.617 68.868 -0.394 0.000 0.960 27 T HN 0.418 nan 8.240 nan 0.000 0.441 28 F N 2.672 122.396 119.950 -0.377 0.000 2.420 28 F HA 0.612 5.146 4.527 0.012 0.000 0.342 28 F C -0.234 175.249 175.800 -0.528 0.000 1.113 28 F CA -1.046 56.773 58.000 -0.302 0.000 1.059 28 F CB 0.787 39.649 39.000 -0.229 0.000 1.128 28 F HN 0.450 nan 8.300 nan 0.000 0.475 29 F N 1.483 121.393 119.950 -0.066 0.000 2.444 29 F HA 0.461 4.992 4.527 0.007 0.000 0.342 29 F C 0.209 175.858 175.800 -0.252 0.000 1.121 29 F CA -0.718 57.194 58.000 -0.148 0.000 0.997 29 F CB 1.981 40.927 39.000 -0.090 0.000 1.130 29 F HN 0.304 nan 8.300 nan 0.000 0.454 30 S N 0.930 116.500 115.700 -0.218 0.000 2.478 30 S HA 0.327 4.802 4.470 0.009 0.000 0.312 30 S C 0.468 175.007 174.600 -0.103 0.000 1.094 30 S CA -0.574 57.447 58.200 -0.298 0.000 1.081 30 S CB 0.966 63.725 63.200 -0.736 0.000 1.007 30 S HN 0.675 nan 8.310 nan 0.000 0.475 31 S N 3.132 118.807 115.700 -0.042 0.000 2.710 31 S HA 0.596 5.071 4.470 0.009 0.000 0.224 31 S C 0.399 174.999 174.600 -0.001 0.000 0.948 31 S CA -0.013 58.182 58.200 -0.008 0.000 0.949 31 S CB -0.356 62.842 63.200 -0.002 0.000 0.778 31 S HN 1.090 nan 8.310 nan 0.000 0.498 32 A N 0.280 123.099 122.820 -0.001 0.000 2.610 32 A HA 0.772 5.098 4.320 0.009 0.000 0.291 32 A C -1.907 175.695 177.584 0.028 0.000 1.086 32 A CA -0.833 51.212 52.037 0.014 0.000 0.677 32 A CB 1.182 20.196 19.000 0.024 0.000 1.278 32 A HN 0.697 nan 8.150 nan 0.000 0.414 33 L N 1.312 122.531 121.223 -0.007 0.000 2.541 33 L HA 0.620 4.965 4.340 0.009 0.000 0.266 33 L C -1.330 175.473 176.870 -0.112 0.000 0.966 33 L CA -0.125 54.673 54.840 -0.070 0.000 0.871 33 L CB 1.746 43.738 42.059 -0.112 0.000 1.232 33 L HN 0.678 nan 8.230 nan 0.000 0.408 34 N N 4.801 123.411 118.700 -0.150 0.000 2.800 34 N HA 0.343 5.088 4.740 0.009 0.000 0.240 34 N C 0.110 175.513 175.510 -0.179 0.000 1.096 34 N CA -0.323 52.648 53.050 -0.131 0.000 0.877 34 N CB 0.581 39.014 38.487 -0.090 0.000 1.138 34 N HN 0.761 nan 8.380 nan 0.000 0.509 35 L N 1.144 122.266 121.223 -0.169 0.000 2.599 35 L HA 0.179 4.524 4.340 0.009 0.000 0.230 35 L C 0.554 177.371 176.870 -0.088 0.000 1.141 35 L CA 0.232 54.981 54.840 -0.153 0.000 0.877 35 L CB -0.054 41.931 42.059 -0.123 0.000 1.009 35 L HN 0.393 nan 8.230 nan 0.000 0.447 36 N N 0.350 119.004 118.700 -0.076 0.000 2.204 36 N HA 0.182 4.927 4.740 0.009 0.000 0.219 36 N C 0.573 176.053 175.510 -0.050 0.000 1.151 36 N CA 0.008 53.028 53.050 -0.050 0.000 0.867 36 N CB 0.677 39.142 38.487 -0.037 0.000 1.043 36 N HN 0.099 nan 8.380 nan 0.000 0.516 37 A N 0.529 123.309 122.820 -0.068 0.000 2.448 37 A HA 0.520 4.845 4.320 0.009 0.000 0.239 37 A C 1.201 178.756 177.584 -0.049 0.000 1.080 37 A CA 0.125 52.125 52.037 -0.061 0.000 0.779 37 A CB -0.089 18.862 19.000 -0.083 0.000 1.026 37 A HN 0.207 nan 8.150 nan 0.000 0.499 38 G N -0.562 108.214 108.800 -0.040 0.000 2.590 38 G HA2 0.516 4.481 3.960 0.009 0.000 0.276 38 G HA3 0.516 4.481 3.960 0.009 0.000 0.276 38 G C 0.545 175.424 174.900 -0.035 0.000 1.337 38 G CA 0.075 45.155 45.100 -0.032 0.000 1.030 38 G HN 1.629 nan 8.290 nan 0.000 0.534 39 A N -0.872 121.931 122.820 -0.029 0.000 2.462 39 A HA 0.591 4.916 4.320 0.009 0.000 0.243 39 A C 1.075 178.639 177.584 -0.033 0.000 1.076 39 A CA 0.374 52.393 52.037 -0.030 0.000 0.773 39 A CB -0.060 18.926 19.000 -0.024 0.000 1.010 39 A HN 1.307 nan 8.150 nan 0.000 0.493 40 G N 0.135 108.913 108.800 -0.036 0.000 2.611 40 G HA2 0.372 4.337 3.960 0.009 0.000 0.273 40 G HA3 0.372 4.337 3.960 0.009 0.000 0.273 40 G C 0.221 175.102 174.900 -0.032 0.000 1.305 40 G CA -0.119 44.959 45.100 -0.038 0.000 1.010 40 G HN 1.066 nan 8.290 nan 0.000 0.509 41 N N -0.495 118.188 118.700 -0.029 0.000 2.644 41 N HA 0.267 5.012 4.740 0.009 0.000 0.313 41 N C -1.547 173.950 175.510 -0.022 0.000 1.863 41 N CA -0.932 52.105 53.050 -0.023 0.000 0.918 41 N CB 1.558 40.035 38.487 -0.016 0.000 1.320 41 N HN 0.336 nan 8.380 nan 0.000 0.490 42 P HA 0.082 nan 4.420 nan 0.000 0.239 42 P C -0.531 176.738 177.300 -0.051 0.000 1.188 42 P CA 0.127 63.200 63.100 -0.044 0.000 0.794 42 P CB 0.294 31.961 31.700 -0.056 0.000 0.937 43 N N 1.177 119.846 118.700 -0.051 0.000 2.530 43 N HA 0.068 4.813 4.740 0.009 0.000 0.277 43 N C 0.879 176.365 175.510 -0.041 0.000 1.168 43 N CA -0.186 52.832 53.050 -0.053 0.000 0.979 43 N CB 0.863 39.321 38.487 -0.049 0.000 1.141 43 N HN 0.041 nan 8.380 nan 0.000 0.459 44 N N 0.064 118.739 118.700 -0.042 0.000 2.349 44 N HA 0.018 4.763 4.740 0.009 0.000 0.180 44 N C -0.267 175.208 175.510 -0.059 0.000 1.024 44 N CA 1.025 54.040 53.050 -0.059 0.000 0.869 44 N CB 0.452 38.888 38.487 -0.085 0.000 1.022 44 N HN 0.452 nan 8.380 nan 0.000 0.433 45 T N 0.075 114.613 114.554 -0.027 0.000 2.956 45 T HA 0.365 4.720 4.350 0.009 0.000 0.312 45 T C -0.712 174.061 174.700 0.121 0.000 1.151 45 T CA -0.717 61.399 62.100 0.027 0.000 1.024 45 T CB 2.428 71.190 68.868 -0.176 0.000 1.140 45 T HN 0.152 nan 8.240 nan 0.000 0.473 46 T N 0.795 115.420 114.554 0.118 0.000 2.909 46 T HA 0.814 5.169 4.350 0.009 0.000 0.299 46 T C -1.169 173.570 174.700 0.065 0.000 1.073 46 T CA -0.879 61.218 62.100 -0.005 0.000 0.999 46 T CB 0.965 69.801 68.868 -0.053 0.000 1.098 46 T HN 0.424 nan 8.240 nan 0.000 0.477 47 L N 2.832 123.995 121.223 -0.100 0.000 2.362 47 L HA 0.623 4.968 4.340 0.009 0.000 0.275 47 L C -0.460 176.298 176.870 -0.186 0.000 0.998 47 L CA -1.001 53.701 54.840 -0.230 0.000 0.820 47 L CB 1.815 43.520 42.059 -0.590 0.000 1.270 47 L HN 0.698 nan 8.230 nan 0.000 0.415 48 N N 4.293 122.939 118.700 -0.091 0.000 2.229 48 N HA 0.605 5.350 4.740 0.009 0.000 0.298 48 N C -1.364 173.998 175.510 -0.248 0.000 1.114 48 N CA -0.590 52.341 53.050 -0.198 0.000 0.776 48 N CB 3.063 41.345 38.487 -0.342 0.000 1.501 48 N HN 0.379 nan 8.380 nan 0.000 0.474 49 L N 2.137 123.135 121.223 -0.374 0.000 2.319 49 L HA 0.539 4.884 4.340 0.009 0.000 0.281 49 L C -0.926 175.723 176.870 -0.369 0.000 1.005 49 L CA -0.630 54.070 54.840 -0.234 0.000 0.828 49 L CB 0.528 42.471 42.059 -0.195 0.000 1.227 49 L HN 0.342 nan 8.230 nan 0.000 0.415 50 F N 1.438 121.360 119.950 -0.047 0.000 2.422 50 F HA 0.680 5.212 4.527 0.007 0.000 0.333 50 F C 0.838 176.627 175.800 -0.019 0.000 1.095 50 F CA -0.475 57.477 58.000 -0.080 0.000 1.038 50 F CB 1.627 40.529 39.000 -0.163 0.000 1.156 50 F HN 0.491 nan 8.300 nan 0.000 0.483 51 A N 1.560 124.492 122.820 0.186 0.000 2.246 51 A HA 0.343 4.668 4.320 0.009 0.000 0.291 51 A C 1.339 178.985 177.584 0.103 0.000 1.103 51 A CA -0.281 51.835 52.037 0.131 0.000 0.844 51 A CB 0.377 19.449 19.000 0.120 0.000 1.136 51 A HN 0.865 nan 8.150 nan 0.000 0.500 52 E N 0.408 120.651 120.200 0.072 0.000 2.058 52 E HA -0.236 4.119 4.350 0.009 0.000 0.194 52 E C 1.315 177.936 176.600 0.036 0.000 0.997 52 E CA 2.155 58.582 56.400 0.045 0.000 0.801 52 E CB -0.290 29.434 29.700 0.038 0.000 0.746 52 E HN 0.789 nan 8.360 nan 0.000 0.450 53 N N -0.505 118.222 118.700 0.045 0.000 2.575 53 N HA 0.017 4.763 4.740 0.009 0.000 0.192 53 N C 1.080 176.613 175.510 0.039 0.000 1.200 53 N CA 1.009 54.081 53.050 0.036 0.000 0.897 53 N CB 0.025 38.536 38.487 0.040 0.000 0.990 53 N HN 0.320 nan 8.380 nan 0.000 0.449 54 G N -2.009 106.820 108.800 0.048 0.000 2.176 54 G HA2 -0.228 3.737 3.960 0.009 0.000 0.253 54 G HA3 -0.228 3.737 3.960 0.009 0.000 0.253 54 G C 0.260 175.239 174.900 0.132 0.000 0.979 54 G CA 0.132 45.258 45.100 0.042 0.000 0.641 54 G HN 0.845 nan 8.290 nan 0.000 0.530 55 A N -0.362 122.544 122.820 0.144 0.000 2.407 55 A HA 0.596 4.921 4.320 0.009 0.000 0.248 55 A C 0.009 177.715 177.584 0.203 0.000 1.082 55 A CA -0.130 52.014 52.037 0.177 0.000 0.785 55 A CB 0.226 19.305 19.000 0.133 0.000 1.020 55 A HN 0.664 nan 8.150 nan 0.000 0.489 56 Y N 2.834 123.165 120.300 0.053 0.000 2.613 56 Y HA 0.115 4.671 4.550 0.009 0.000 0.354 56 Y C 1.102 177.011 175.900 0.016 0.000 1.063 56 Y CA -0.340 57.718 58.100 -0.071 0.000 1.384 56 Y CB 0.477 38.886 38.460 -0.084 0.000 1.199 56 Y HN 0.617 nan 8.280 nan 0.000 0.517 57 L N 2.866 124.154 121.223 0.109 0.000 2.017 57 L HA -0.086 4.260 4.340 0.009 0.000 0.208 57 L C 0.125 177.162 176.870 0.279 0.000 1.073 57 L CA 1.349 56.330 54.840 0.235 0.000 0.745 57 L CB -0.421 41.783 42.059 0.243 0.000 0.894 57 L HN 0.500 nan 8.230 nan 0.000 0.432 58 L N -1.810 119.436 121.223 0.039 0.000 2.505 58 L HA 0.367 4.713 4.340 0.009 0.000 0.266 58 L C -1.299 175.566 176.870 -0.008 0.000 0.954 58 L CA -0.533 54.268 54.840 -0.064 0.000 0.852 58 L CB 1.502 43.298 42.059 -0.439 0.000 1.282 58 L HN 0.175 nan 8.230 nan 0.000 0.403 59 H N 5.044 124.081 119.070 -0.055 0.000 2.646 59 H HA 0.664 5.225 4.556 0.008 0.000 0.328 59 H C -1.355 173.820 175.328 -0.255 0.000 0.998 59 H CA -0.459 55.560 56.048 -0.047 0.000 1.225 59 H CB 1.017 30.853 29.762 0.125 0.000 1.457 59 H HN 0.603 nan 8.280 nan 0.000 0.505 60 I N 4.911 125.106 120.570 -0.625 0.000 2.328 60 I HA 0.479 4.655 4.170 0.009 0.000 0.287 60 I C -0.348 175.202 176.117 -0.944 0.000 1.012 60 I CA -0.721 60.089 61.300 -0.817 0.000 1.195 60 I CB 1.308 38.988 38.000 -0.533 0.000 1.350 60 I HN 0.682 nan 8.210 nan 0.000 0.464 61 A N 7.114 129.301 122.820 -1.055 0.000 2.304 61 A HA 0.757 5.082 4.320 0.009 0.000 0.314 61 A C -0.979 176.202 177.584 -0.671 0.000 1.187 61 A CA -0.340 51.257 52.037 -0.733 0.000 0.810 61 A CB 0.348 19.001 19.000 -0.579 0.000 1.183 61 A HN 0.523 nan 8.150 nan 0.000 0.487 62 F N 1.827 121.588 119.950 -0.314 0.000 2.391 62 F HA 0.493 5.024 4.527 0.008 0.000 0.359 62 F C 0.958 176.644 175.800 -0.190 0.000 1.122 62 F CA -0.053 57.806 58.000 -0.236 0.000 1.120 62 F CB 1.453 40.314 39.000 -0.232 0.000 1.142 62 F HN 0.489 nan 8.300 nan 0.000 0.483 63 R N 4.633 125.120 120.500 -0.023 0.000 2.358 63 R HA 0.360 4.705 4.340 0.009 0.000 0.309 63 R C 0.623 176.914 176.300 -0.014 0.000 1.026 63 R CA -0.389 55.688 56.100 -0.038 0.000 0.909 63 R CB 1.151 31.407 30.300 -0.074 0.000 1.153 63 R HN 0.782 nan 8.270 nan 0.000 0.515 64 L N 2.138 123.353 121.223 -0.013 0.000 2.046 64 L HA -0.266 4.079 4.340 0.009 0.000 0.208 64 L C 2.749 179.612 176.870 -0.013 0.000 1.077 64 L CA 1.348 56.182 54.840 -0.010 0.000 0.747 64 L CB -0.341 41.698 42.059 -0.032 0.000 0.896 64 L HN 0.641 nan 8.230 nan 0.000 0.432 65 Q N 0.723 120.510 119.800 -0.022 0.000 2.135 65 Q HA -0.259 4.086 4.340 0.009 0.000 0.204 65 Q C 1.281 177.270 176.000 -0.018 0.000 0.981 65 Q CA 1.862 57.653 55.803 -0.020 0.000 0.856 65 Q CB -0.387 28.337 28.738 -0.024 0.000 0.902 65 Q HN 0.602 nan 8.270 nan 0.000 0.425 66 E N 0.631 120.817 120.200 -0.023 0.000 2.479 66 E HA 0.009 4.364 4.350 0.009 0.000 0.193 66 E C -0.297 176.295 176.600 -0.014 0.000 1.049 66 E CA -0.015 56.371 56.400 -0.023 0.000 0.870 66 E CB 0.060 29.738 29.700 -0.037 0.000 0.944 66 E HN 0.385 nan 8.360 nan 0.000 0.492 67 N N 0.861 119.558 118.700 -0.006 0.000 2.714 67 N HA -0.183 4.563 4.740 0.009 0.000 0.253 67 N C -1.586 173.930 175.510 0.009 0.000 1.024 67 N CA 0.554 53.611 53.050 0.011 0.000 0.726 67 N CB -0.925 37.571 38.487 0.014 0.000 0.908 67 N HN 0.105 nan 8.380 nan 0.000 0.542 68 V N 0.869 120.777 119.914 -0.009 0.000 3.120 68 V HA 0.623 4.749 4.120 0.009 0.000 0.303 68 V C -0.826 175.204 176.094 -0.106 0.000 1.238 68 V CA -0.951 61.328 62.300 -0.035 0.000 1.008 68 V CB 1.966 33.761 31.823 -0.046 0.000 1.064 68 V HN 0.186 nan 8.190 nan 0.000 0.434 69 I N 5.752 126.222 120.570 -0.166 0.000 2.362 69 I HA 0.506 4.681 4.170 0.009 0.000 0.289 69 I C -0.515 175.270 176.117 -0.553 0.000 0.994 69 I CA -0.427 60.594 61.300 -0.464 0.000 1.158 69 I CB 1.688 39.389 38.000 -0.499 0.000 1.315 69 I HN 0.415 nan 8.210 nan 0.000 0.451 70 I N 5.850 125.982 120.570 -0.729 0.000 2.460 70 I HA 0.402 4.578 4.170 0.009 0.000 0.298 70 I C -0.976 174.589 176.117 -0.920 0.000 0.989 70 I CA -0.469 60.487 61.300 -0.573 0.000 1.173 70 I CB 1.424 39.204 38.000 -0.366 0.000 1.338 70 I HN 0.318 nan 8.210 nan 0.000 0.456 71 F N 4.583 124.413 119.950 -0.200 0.000 2.518 71 F HA 0.532 5.064 4.527 0.008 0.000 0.323 71 F C 0.084 175.827 175.800 -0.094 0.000 1.129 71 F CA -0.575 57.262 58.000 -0.271 0.000 0.920 71 F CB 1.320 40.124 39.000 -0.326 0.000 1.160 71 F HN 0.380 nan 8.300 nan 0.000 0.440 72 N N 0.305 119.047 118.700 0.069 0.000 3.039 72 N HA 0.660 5.405 4.740 0.009 0.000 0.257 72 N C -1.632 174.140 175.510 0.436 0.000 1.497 72 N CA -0.600 52.634 53.050 0.306 0.000 0.861 72 N CB 2.395 40.998 38.487 0.194 0.000 1.479 72 N HN 0.457 nan 8.380 nan 0.000 0.547 73 S N -0.708 115.317 115.700 0.540 0.000 2.607 73 S HA 0.835 5.311 4.470 0.009 0.000 0.273 73 S C -1.396 173.342 174.600 0.231 0.000 1.148 73 S CA -0.818 57.640 58.200 0.430 0.000 0.833 73 S CB 2.557 65.995 63.200 0.396 0.000 1.130 73 S HN 0.761 nan 8.310 nan 0.000 0.470 74 R N 0.206 120.706 120.500 0.002 0.000 2.739 74 R HA 0.385 4.730 4.340 0.009 0.000 0.266 74 R C -1.880 174.358 176.300 -0.104 0.000 1.044 74 R CA -0.956 55.003 56.100 -0.235 0.000 0.885 74 R CB 0.487 30.251 30.300 -0.895 0.000 1.260 74 R HN 0.412 nan 8.270 nan 0.000 0.477 75 Q N 1.576 121.320 119.800 -0.093 0.000 2.368 75 Q HA 0.208 4.553 4.340 0.009 0.000 0.237 75 Q C -1.614 174.371 176.000 -0.024 0.000 0.987 75 Q CA -2.016 53.778 55.803 -0.014 0.000 0.896 75 Q CB 0.923 29.650 28.738 -0.019 0.000 1.241 75 Q HN 0.505 nan 8.270 nan 0.000 0.485 76 P HA -0.114 nan 4.420 nan 0.000 0.222 76 P C -0.160 177.134 177.300 -0.010 0.000 1.147 76 P CA 1.354 64.496 63.100 0.069 0.000 0.790 76 P CB 0.503 32.243 31.700 0.068 0.000 0.780 77 D N -0.829 119.551 120.400 -0.033 0.000 2.469 77 D HA 0.187 4.832 4.640 0.009 0.000 0.215 77 D C 1.139 177.398 176.300 -0.068 0.000 1.154 77 D CA 0.105 54.079 54.000 -0.044 0.000 0.832 77 D CB 1.155 41.941 40.800 -0.023 0.000 1.008 77 D HN 0.152 nan 8.370 nan 0.000 0.506 78 G N 1.736 110.474 108.800 -0.104 0.000 2.667 78 G HA2 0.537 4.502 3.960 0.009 0.000 0.310 78 G HA3 0.537 4.502 3.960 0.009 0.000 0.310 78 G C -2.604 172.179 174.900 -0.195 0.000 1.259 78 G CA -0.999 44.034 45.100 -0.112 0.000 1.019 78 G HN -0.178 nan 8.290 nan 0.000 0.496 79 P HA 0.226 nan 4.420 nan 0.000 0.278 79 P C -0.883 176.296 177.300 -0.201 0.000 1.258 79 P CA -0.662 62.345 63.100 -0.155 0.000 0.811 79 P CB 1.225 32.904 31.700 -0.035 0.000 1.063 80 W N 0.349 121.604 121.300 -0.074 0.000 2.181 80 W HA 0.147 4.811 4.660 0.008 0.000 0.335 80 W C 0.984 177.488 176.519 -0.024 0.000 1.310 80 W CA -0.317 56.979 57.345 -0.083 0.000 1.226 80 W CB 0.067 29.461 29.460 -0.111 0.000 1.155 80 W HN 0.198 nan 8.180 nan 0.000 0.565 81 L N 1.740 123.135 121.223 0.287 0.000 3.011 81 L HA 0.377 4.722 4.340 0.009 0.000 0.185 81 L C 0.111 177.095 176.870 0.190 0.000 1.457 81 L CA -1.168 53.786 54.840 0.190 0.000 1.482 81 L CB -0.793 41.366 42.059 0.167 0.000 2.432 81 L HN -0.054 nan 8.230 nan 0.000 0.546 82 V N 0.756 120.762 119.914 0.152 0.000 2.479 82 V HA 0.035 4.160 4.120 0.009 0.000 0.281 82 V C 0.161 176.358 176.094 0.172 0.000 1.031 82 V CA -0.140 62.236 62.300 0.127 0.000 1.038 82 V CB 0.191 32.062 31.823 0.082 0.000 0.981 82 V HN 0.495 nan 8.190 nan 0.000 0.478 83 E N 3.805 124.085 120.200 0.134 0.000 2.366 83 E HA 0.297 4.652 4.350 0.009 0.000 0.266 83 E C -0.514 176.183 176.600 0.162 0.000 1.051 83 E CA -0.520 55.962 56.400 0.136 0.000 0.884 83 E CB 0.769 30.494 29.700 0.042 0.000 1.006 83 E HN 0.536 nan 8.360 nan 0.000 0.417 84 Q N 2.067 122.013 119.800 0.242 0.000 2.365 84 Q HA 0.455 4.800 4.340 0.009 0.000 0.269 84 Q C -0.654 175.501 176.000 0.260 0.000 1.061 84 Q CA -0.429 55.523 55.803 0.248 0.000 0.816 84 Q CB 2.163 31.106 28.738 0.342 0.000 1.325 84 Q HN 0.424 nan 8.270 nan 0.000 0.446 85 R N 0.390 120.996 120.500 0.177 0.000 2.686 85 R HA 0.741 5.087 4.340 0.009 0.000 0.286 85 R C -0.897 175.488 176.300 0.141 0.000 0.969 85 R CA -0.869 55.314 56.100 0.138 0.000 0.898 85 R CB 2.045 32.373 30.300 0.048 0.000 1.183 85 R HN 0.251 nan 8.270 nan 0.000 0.456 86 V N 1.788 121.792 119.914 0.149 0.000 2.487 86 V HA 0.292 4.417 4.120 0.009 0.000 0.298 86 V C -0.039 176.091 176.094 0.061 0.000 1.028 86 V CA -0.635 61.737 62.300 0.120 0.000 0.860 86 V CB 1.948 33.885 31.823 0.189 0.000 0.991 86 V HN 0.786 nan 8.190 nan 0.000 0.427 87 S N 2.547 118.275 115.700 0.046 0.000 2.632 87 S HA 0.371 4.846 4.470 0.009 0.000 0.267 87 S C -0.001 174.626 174.600 0.045 0.000 1.276 87 S CA -0.176 58.045 58.200 0.035 0.000 0.998 87 S CB 0.448 63.664 63.200 0.027 0.000 0.953 87 S HN 0.999 nan 8.310 nan 0.000 0.547 88 D N 0.430 120.857 120.400 0.046 0.000 3.729 88 D HA -0.123 4.522 4.640 0.009 0.000 0.242 88 D C 0.666 177.023 176.300 0.096 0.000 1.091 88 D CA 0.199 54.236 54.000 0.061 0.000 1.096 88 D CB -1.011 39.820 40.800 0.052 0.000 0.901 88 D HN 0.196 nan 8.370 nan 0.000 0.416 89 V N 2.819 122.807 119.914 0.123 0.000 2.255 89 V HA -0.274 3.851 4.120 0.009 0.000 0.247 89 V C 2.763 179.047 176.094 0.317 0.000 1.051 89 V CA 2.640 65.075 62.300 0.226 0.000 1.018 89 V CB -0.860 31.102 31.823 0.232 0.000 0.641 89 V HN 0.692 nan 8.190 nan 0.000 0.445 90 A N 0.062 123.016 122.820 0.224 0.000 1.948 90 A HA -0.328 3.997 4.320 0.009 0.000 0.220 90 A C 2.201 179.925 177.584 0.233 0.000 1.177 90 A CA 2.288 54.461 52.037 0.227 0.000 0.636 90 A CB -0.993 18.072 19.000 0.108 0.000 0.815 90 A HN 0.663 nan 8.150 nan 0.000 0.449 91 N N -0.814 117.976 118.700 0.151 0.000 2.223 91 N HA -0.185 4.560 4.740 0.009 0.000 0.185 91 N C 1.441 177.003 175.510 0.087 0.000 1.016 91 N CA 1.199 54.312 53.050 0.105 0.000 0.863 91 N CB -0.095 38.433 38.487 0.068 0.000 0.983 91 N HN 0.474 nan 8.380 nan 0.000 0.429 92 Q N -0.393 119.446 119.800 0.065 0.000 2.291 92 Q HA -0.081 4.264 4.340 0.009 0.000 0.205 92 Q C 0.903 176.778 176.000 -0.209 0.000 0.970 92 Q CA 0.953 56.697 55.803 -0.099 0.000 0.876 92 Q CB -0.285 28.336 28.738 -0.196 0.000 0.935 92 Q HN 0.508 nan 8.270 nan 0.000 0.455 93 F N 0.350 120.350 119.950 0.083 0.000 2.695 93 F HA 0.338 4.870 4.527 0.008 0.000 0.303 93 F C 1.048 176.880 175.800 0.054 0.000 1.091 93 F CA -0.479 57.565 58.000 0.073 0.000 1.300 93 F CB 0.003 39.044 39.000 0.069 0.000 1.071 93 F HN -0.187 nan 8.300 nan 0.000 0.578 94 A N 0.420 123.350 122.820 0.185 0.000 2.565 94 A HA 0.396 4.721 4.320 0.009 0.000 0.237 94 A C 1.507 179.149 177.584 0.097 0.000 1.053 94 A CA 1.072 53.183 52.037 0.123 0.000 0.755 94 A CB -0.613 18.438 19.000 0.085 0.000 0.980 94 A HN 0.874 nan 8.150 nan 0.000 0.506 95 G N 1.026 109.877 108.800 0.084 0.000 2.339 95 G HA2 -0.166 3.799 3.960 0.009 0.000 0.209 95 G HA3 -0.166 3.799 3.960 0.009 0.000 0.209 95 G C 0.082 175.025 174.900 0.072 0.000 1.015 95 G CA 0.103 45.243 45.100 0.068 0.000 0.635 95 G HN 0.961 nan 8.290 nan 0.000 0.499 96 I N 1.563 122.191 120.570 0.097 0.000 2.582 96 I HA 0.576 4.751 4.170 0.009 0.000 0.292 96 I C -1.290 174.884 176.117 0.095 0.000 1.066 96 I CA -0.783 60.572 61.300 0.092 0.000 1.053 96 I CB 2.212 40.276 38.000 0.105 0.000 1.241 96 I HN 0.070 nan 8.210 nan 0.000 0.421 97 D N 2.341 122.779 120.400 0.063 0.000 2.523 97 D HA 0.628 5.273 4.640 0.009 0.000 0.236 97 D C 0.647 176.965 176.300 0.029 0.000 1.094 97 D CA 0.209 54.234 54.000 0.042 0.000 0.942 97 D CB 1.961 42.779 40.800 0.030 0.000 1.447 97 D HN 0.778 nan 8.370 nan 0.000 0.479 98 G N 0.267 109.074 108.800 0.012 0.000 2.205 98 G HA2 -0.277 3.688 3.960 0.009 0.000 0.261 98 G HA3 -0.277 3.688 3.960 0.009 0.000 0.261 98 G C 0.147 175.053 174.900 0.011 0.000 0.980 98 G CA 1.175 46.281 45.100 0.009 0.000 0.632 98 G HN 0.771 nan 8.290 nan 0.000 0.533 99 K N -2.050 118.362 120.400 0.020 0.000 2.755 99 K HA 0.823 5.148 4.320 0.009 0.000 0.294 99 K C -0.757 175.869 176.600 0.043 0.000 1.060 99 K CA -0.488 55.810 56.287 0.018 0.000 0.845 99 K CB 0.779 33.296 32.500 0.029 0.000 1.539 99 K HN 1.674 nan 8.250 nan 0.000 0.379 100 A N 0.564 123.388 122.820 0.008 0.000 2.586 100 A HA 0.767 5.092 4.320 0.009 0.000 0.290 100 A C -1.866 175.679 177.584 -0.063 0.000 1.086 100 A CA -0.826 51.255 52.037 0.073 0.000 0.665 100 A CB 2.026 21.169 19.000 0.238 0.000 1.279 100 A HN 0.788 nan 8.150 nan 0.000 0.423 101 M N 1.175 120.757 119.600 -0.030 0.000 2.324 101 M HA 0.632 5.117 4.480 0.009 0.000 0.288 101 M C -2.219 174.012 176.300 -0.114 0.000 1.097 101 M CA -0.521 54.655 55.300 -0.206 0.000 0.928 101 M CB 1.986 34.473 32.600 -0.189 0.000 1.648 101 M HN 0.519 nan 8.290 nan 0.000 0.460 102 V N 3.650 123.484 119.914 -0.134 0.000 2.443 102 V HA 0.542 4.667 4.120 0.009 0.000 0.293 102 V C -0.417 175.698 176.094 0.035 0.000 1.021 102 V CA -0.427 61.901 62.300 0.047 0.000 0.848 102 V CB 1.930 33.870 31.823 0.195 0.000 0.998 102 V HN 0.921 nan 8.190 nan 0.000 0.424 103 T N 4.382 118.940 114.554 0.008 0.000 2.823 103 T HA 0.680 5.035 4.350 0.009 0.000 0.279 103 T C -0.491 174.200 174.700 -0.015 0.000 0.998 103 T CA -0.435 61.619 62.100 -0.077 0.000 0.994 103 T CB 1.858 70.631 68.868 -0.159 0.000 0.960 103 T HN 0.341 nan 8.240 nan 0.000 0.448 104 V N 3.773 123.624 119.914 -0.106 0.000 2.483 104 V HA 0.517 4.642 4.120 0.009 0.000 0.297 104 V C -1.088 174.918 176.094 -0.147 0.000 1.027 104 V CA -0.905 61.380 62.300 -0.024 0.000 0.855 104 V CB 1.153 32.971 31.823 -0.009 0.000 0.995 104 V HN 0.783 nan 8.190 nan 0.000 0.424 105 F N 2.403 122.318 119.950 -0.059 0.000 2.420 105 F HA 0.450 4.982 4.527 0.008 0.000 0.342 105 F C 0.410 176.087 175.800 -0.204 0.000 1.113 105 F CA -0.634 57.243 58.000 -0.205 0.000 1.059 105 F CB 1.363 40.069 39.000 -0.491 0.000 1.128 105 F HN 0.431 nan 8.300 nan 0.000 0.475 106 D N 2.684 123.145 120.400 0.101 0.000 2.428 106 D HA 0.096 4.741 4.640 0.009 0.000 0.221 106 D C 0.314 176.655 176.300 0.068 0.000 1.123 106 D CA -0.080 54.021 54.000 0.168 0.000 0.869 106 D CB 0.179 41.125 40.800 0.243 0.000 1.032 106 D HN 0.458 nan 8.370 nan 0.000 0.506 107 H N 2.828 121.959 119.070 0.103 0.000 2.519 107 H HA 0.257 4.817 4.556 0.007 0.000 0.289 107 H C 1.657 176.976 175.328 -0.016 0.000 1.040 107 H CA 0.443 56.519 56.048 0.046 0.000 1.165 107 H CB 0.604 30.382 29.762 0.027 0.000 1.462 107 H HN 0.720 nan 8.280 nan 0.000 0.555 108 G N 1.906 110.730 108.800 0.041 0.000 4.526 108 G HA2 -0.374 3.591 3.960 0.009 0.000 0.217 108 G HA3 -0.374 3.591 3.960 0.009 0.000 0.217 108 G C 1.083 175.939 174.900 -0.074 0.000 1.428 108 G CA 0.489 45.582 45.100 -0.012 0.000 0.928 108 G HN 0.510 nan 8.290 nan 0.000 0.639 109 D N 1.378 121.749 120.400 -0.049 0.000 2.349 109 D HA 0.309 4.954 4.640 0.009 0.000 0.214 109 D C 0.831 177.072 176.300 -0.100 0.000 1.063 109 D CA 0.743 54.700 54.000 -0.073 0.000 0.847 109 D CB 0.340 41.113 40.800 -0.045 0.000 0.933 109 D HN 0.637 nan 8.370 nan 0.000 0.513 110 K N -0.997 119.345 120.400 -0.097 0.000 2.555 110 K HA 0.386 4.711 4.320 0.009 0.000 0.279 110 K C -1.585 174.968 176.600 -0.079 0.000 0.986 110 K CA -0.754 55.496 56.287 -0.061 0.000 0.880 110 K CB 1.959 34.486 32.500 0.044 0.000 1.474 110 K HN -0.115 nan 8.250 nan 0.000 0.433 111 Y N 1.143 121.552 120.300 0.182 0.000 2.341 111 Y HA 0.220 4.774 4.550 0.007 0.000 0.338 111 Y C -0.207 175.750 175.900 0.096 0.000 0.965 111 Y CA -0.744 57.431 58.100 0.126 0.000 1.108 111 Y CB 2.287 40.845 38.460 0.163 0.000 1.180 111 Y HN 0.376 nan 8.280 nan 0.000 0.458 112 Q N 3.750 123.684 119.800 0.222 0.000 2.340 112 Q HA 0.519 4.864 4.340 0.009 0.000 0.259 112 Q C -1.694 174.443 176.000 0.227 0.000 0.964 112 Q CA -0.633 55.282 55.803 0.185 0.000 0.900 112 Q CB 1.215 30.045 28.738 0.153 0.000 1.228 112 Q HN 0.547 nan 8.270 nan 0.000 0.449 113 V N 4.617 124.598 119.914 0.111 0.000 2.435 113 V HA 0.457 4.582 4.120 0.009 0.000 0.290 113 V C -0.421 175.741 176.094 0.113 0.000 1.030 113 V CA -0.661 61.709 62.300 0.116 0.000 0.881 113 V CB 1.701 33.573 31.823 0.083 0.000 0.983 113 V HN 0.582 nan 8.190 nan 0.000 0.445 114 V N 5.525 125.527 119.914 0.147 0.000 2.531 114 V HA 0.483 4.608 4.120 0.009 0.000 0.301 114 V C -0.382 175.749 176.094 0.063 0.000 1.034 114 V CA -0.566 61.801 62.300 0.113 0.000 0.865 114 V CB 2.008 33.943 31.823 0.188 0.000 0.995 114 V HN 0.604 nan 8.190 nan 0.000 0.424 115 I N 5.496 126.068 120.570 0.003 0.000 2.297 115 I HA 0.411 4.586 4.170 0.009 0.000 0.291 115 I C 0.826 176.910 176.117 -0.055 0.000 1.033 115 I CA 0.289 61.541 61.300 -0.080 0.000 1.253 115 I CB 0.274 38.092 38.000 -0.302 0.000 1.396 115 I HN 0.806 nan 8.210 nan 0.000 0.476 116 N N 5.566 124.259 118.700 -0.012 0.000 2.065 116 N HA -0.303 4.442 4.740 0.009 0.000 0.169 116 N C 0.837 176.365 175.510 0.029 0.000 0.608 116 N CA 2.141 55.202 53.050 0.019 0.000 1.363 116 N CB -0.434 38.077 38.487 0.041 0.000 1.390 116 N HN 0.685 nan 8.380 nan 0.000 0.417 117 E N 1.205 121.423 120.200 0.030 0.000 2.489 117 E HA 0.130 4.485 4.350 0.009 0.000 0.204 117 E C 0.210 176.828 176.600 0.031 0.000 1.006 117 E CA -0.063 56.361 56.400 0.039 0.000 0.936 117 E CB 0.699 30.421 29.700 0.037 0.000 1.002 117 E HN 0.240 nan 8.360 nan 0.000 0.488 118 K N 2.040 122.448 120.400 0.013 0.000 2.253 118 K HA 0.167 4.492 4.320 0.009 0.000 0.277 118 K C -0.763 175.842 176.600 0.009 0.000 1.053 118 K CA -0.108 56.181 56.287 0.004 0.000 0.892 118 K CB 1.008 33.499 32.500 -0.015 0.000 1.102 118 K HN -0.216 nan 8.250 nan 0.000 0.469 119 T N 3.877 118.438 114.554 0.012 0.000 2.738 119 T HA 0.030 4.385 4.350 0.009 0.000 0.293 119 T C 1.303 175.996 174.700 -0.012 0.000 0.913 119 T CA -0.410 61.697 62.100 0.012 0.000 1.103 119 T CB 0.566 69.432 68.868 -0.003 0.000 0.880 119 T HN 0.546 nan 8.240 nan 0.000 0.526 120 V N 2.536 122.439 119.914 -0.018 0.000 3.506 120 V HA 0.532 4.657 4.120 0.009 0.000 0.263 120 V C 0.556 176.586 176.094 -0.107 0.000 1.203 120 V CA 0.326 62.607 62.300 -0.032 0.000 1.133 120 V CB -0.489 31.348 31.823 0.024 0.000 0.802 120 V HN 0.786 nan 8.190 nan 0.000 0.459 121 I N -0.252 120.223 120.570 -0.160 0.000 2.746 121 I HA 0.327 4.502 4.170 0.009 0.000 0.290 121 I C -1.873 174.163 176.117 -0.136 0.000 1.600 121 I CA -0.392 60.772 61.300 -0.226 0.000 1.019 121 I CB 2.095 39.761 38.000 -0.558 0.000 1.426 121 I HN -0.038 nan 8.210 nan 0.000 0.460 122 Q N 6.040 125.800 119.800 -0.068 0.000 2.462 122 Q HA 0.226 4.571 4.340 0.009 0.000 0.247 122 Q C -1.464 174.555 176.000 0.032 0.000 1.044 122 Q CA -0.380 55.430 55.803 0.011 0.000 0.803 122 Q CB 1.322 30.063 28.738 0.006 0.000 1.190 122 Q HN 0.530 nan 8.270 nan 0.000 0.507 123 Y N 2.073 122.327 120.300 -0.076 0.000 2.452 123 Y HA 0.130 4.685 4.550 0.008 0.000 0.348 123 Y C -0.047 175.865 175.900 0.019 0.000 0.985 123 Y CA -0.104 57.970 58.100 -0.043 0.000 1.214 123 Y CB 0.831 39.270 38.460 -0.036 0.000 1.136 123 Y HN 0.270 nan 8.280 nan 0.000 0.523 124 T N 7.592 121.932 114.554 -0.356 0.000 2.853 124 T HA 0.081 4.436 4.350 0.009 0.000 0.298 124 T C -0.070 174.307 174.700 -0.539 0.000 0.978 124 T CA -0.292 61.613 62.100 -0.326 0.000 1.152 124 T CB 0.000 68.719 68.868 -0.248 0.000 0.914 124 T HN 0.553 nan 8.240 nan 0.000 0.539 125 K N 3.216 123.472 120.400 -0.240 0.000 2.436 125 K HA 0.038 4.363 4.320 0.009 0.000 0.275 125 K C 1.262 177.811 176.600 -0.085 0.000 0.999 125 K CA 0.081 56.314 56.287 -0.090 0.000 0.980 125 K CB 0.583 33.031 32.500 -0.087 0.000 0.919 125 K HN 0.665 nan 8.250 nan 0.000 0.484 126 Q N 1.210 121.042 119.800 0.053 0.000 2.378 126 Q HA 0.202 4.548 4.340 0.009 0.000 0.229 126 Q C 0.140 176.195 176.000 0.092 0.000 0.882 126 Q CA 0.493 56.331 55.803 0.059 0.000 0.936 126 Q CB 0.637 29.452 28.738 0.128 0.000 1.092 126 Q HN 0.515 nan 8.270 nan 0.000 0.535 127 I N 0.394 121.050 120.570 0.143 0.000 2.582 127 I HA 0.279 4.454 4.170 0.009 0.000 0.292 127 I C -0.586 175.602 176.117 0.119 0.000 1.066 127 I CA -0.575 60.800 61.300 0.125 0.000 1.053 127 I CB 2.433 40.525 38.000 0.154 0.000 1.241 127 I HN -0.122 nan 8.210 nan 0.000 0.421 128 S N 2.473 118.217 115.700 0.075 0.000 2.747 128 S HA 0.973 5.448 4.470 0.009 0.000 0.300 128 S C 0.062 174.707 174.600 0.074 0.000 1.121 128 S CA -0.292 57.938 58.200 0.051 0.000 0.995 128 S CB 2.044 65.254 63.200 0.018 0.000 1.113 128 S HN 1.099 nan 8.310 nan 0.000 0.547 129 G N -0.076 108.763 108.800 0.066 0.000 2.354 129 G HA2 0.228 4.193 3.960 0.009 0.000 0.582 129 G HA3 0.228 4.193 3.960 0.009 0.000 0.582 129 G C -1.638 173.325 174.900 0.104 0.000 1.316 129 G CA -0.606 44.541 45.100 0.079 0.000 0.995 129 G HN 1.023 nan 8.290 nan 0.000 0.573 130 L N -1.770 119.510 121.223 0.095 0.000 2.360 130 L HA 0.905 5.250 4.340 0.009 0.000 0.271 130 L C 0.544 177.481 176.870 0.112 0.000 1.057 130 L CA -0.684 54.219 54.840 0.105 0.000 0.803 130 L CB 1.197 43.303 42.059 0.079 0.000 1.207 130 L HN 0.563 nan 8.230 nan 0.000 0.445 131 T N 1.588 116.212 114.554 0.116 0.000 2.794 131 T HA 0.288 4.643 4.350 0.009 0.000 0.296 131 T C 0.911 175.649 174.700 0.063 0.000 0.949 131 T CA -0.121 62.036 62.100 0.095 0.000 1.101 131 T CB 0.965 69.877 68.868 0.074 0.000 0.905 131 T HN 0.803 nan 8.240 nan 0.000 0.516 132 S N 1.789 117.529 115.700 0.067 0.000 2.520 132 S HA 0.285 4.760 4.470 0.009 0.000 0.219 132 S C 0.588 175.198 174.600 0.017 0.000 1.028 132 S CA -0.360 57.862 58.200 0.037 0.000 0.921 132 S CB 0.542 63.765 63.200 0.038 0.000 0.844 132 S HN 0.583 nan 8.310 nan 0.000 0.495 133 S N 0.526 116.268 115.700 0.069 0.000 2.579 133 S HA 0.734 5.209 4.470 0.009 0.000 0.272 133 S C -1.376 173.351 174.600 0.212 0.000 1.141 133 S CA -0.735 57.511 58.200 0.076 0.000 0.843 133 S CB 1.721 64.938 63.200 0.028 0.000 1.122 133 S HN 0.166 nan 8.310 nan 0.000 0.468 134 L N 1.580 122.911 121.223 0.179 0.000 2.376 134 L HA 0.869 5.214 4.340 0.009 0.000 0.258 134 L C -0.601 176.472 176.870 0.338 0.000 1.013 134 L CA -0.715 54.286 54.840 0.269 0.000 0.822 134 L CB 2.337 44.489 42.059 0.155 0.000 1.388 134 L HN 0.843 nan 8.230 nan 0.000 0.413 135 S N 0.127 116.070 115.700 0.405 0.000 2.570 135 S HA 0.658 5.133 4.470 0.009 0.000 0.270 135 S C -1.815 172.989 174.600 0.338 0.000 1.149 135 S CA -0.703 57.716 58.200 0.365 0.000 0.837 135 S CB 2.207 65.663 63.200 0.426 0.000 1.124 135 S HN 0.561 nan 8.310 nan 0.000 0.465 136 Y N 2.129 122.523 120.300 0.156 0.000 2.329 136 Y HA 0.724 5.280 4.550 0.009 0.000 0.328 136 Y C -1.377 174.589 175.900 0.111 0.000 0.992 136 Y CA -1.161 57.000 58.100 0.101 0.000 1.151 136 Y CB 1.282 39.813 38.460 0.118 0.000 1.150 136 Y HN 0.925 nan 8.280 nan 0.000 0.450 137 N N 4.110 122.776 118.700 -0.058 0.000 2.362 137 N HA 0.880 5.625 4.740 0.009 0.000 0.298 137 N C -1.632 173.729 175.510 -0.248 0.000 1.048 137 N CA 0.207 53.161 53.050 -0.161 0.000 0.858 137 N CB 1.852 40.372 38.487 0.055 0.000 1.218 137 N HN 0.995 nan 8.380 nan 0.000 0.488 138 A N 0.585 123.232 122.820 -0.287 0.000 2.517 138 A HA 0.450 4.775 4.320 0.009 0.000 0.296 138 A C -0.405 177.085 177.584 -0.157 0.000 0.983 138 A CA -0.560 51.359 52.037 -0.196 0.000 0.634 138 A CB -0.241 18.637 19.000 -0.203 0.000 1.341 138 A HN 0.674 nan 8.150 nan 0.000 0.438 139 T N -1.600 112.901 114.554 -0.088 0.000 2.824 139 T HA 0.550 4.905 4.350 0.009 0.000 0.277 139 T C 0.579 175.251 174.700 -0.047 0.000 0.975 139 T CA 0.262 62.326 62.100 -0.060 0.000 0.966 139 T CB 1.100 69.945 68.868 -0.039 0.000 1.054 139 T HN 0.530 nan 8.240 nan 0.000 0.533 140 E N -0.260 119.923 120.200 -0.028 0.000 2.371 140 E HA 0.015 4.370 4.350 0.009 0.000 0.194 140 E C 1.349 177.945 176.600 -0.007 0.000 1.012 140 E CA 0.593 56.987 56.400 -0.010 0.000 0.860 140 E CB 0.165 29.862 29.700 -0.005 0.000 0.811 140 E HN 0.664 nan 8.360 nan 0.000 0.502 141 E N -1.279 118.911 120.200 -0.016 0.000 2.340 141 E HA 0.016 4.372 4.350 0.009 0.000 0.198 141 E C 1.120 177.705 176.600 -0.025 0.000 0.961 141 E CA 0.819 57.209 56.400 -0.017 0.000 0.905 141 E CB 0.636 30.326 29.700 -0.016 0.000 0.884 141 E HN 0.134 nan 8.360 nan 0.000 0.491 142 T N -2.676 111.858 114.554 -0.032 0.000 3.252 142 T HA 0.307 4.662 4.350 0.009 0.000 0.286 142 T C 0.504 175.167 174.700 -0.063 0.000 1.013 142 T CA -0.451 61.622 62.100 -0.045 0.000 0.914 142 T CB 0.277 69.119 68.868 -0.043 0.000 1.131 142 T HN -0.070 nan 8.240 nan 0.000 0.529 143 S N 1.293 116.964 115.700 -0.049 0.000 2.584 143 S HA 0.469 4.944 4.470 0.009 0.000 0.273 143 S C 1.383 175.905 174.600 -0.130 0.000 1.311 143 S CA -0.874 57.291 58.200 -0.058 0.000 1.034 143 S CB 0.233 63.466 63.200 0.055 0.000 0.939 143 S HN 0.540 nan 8.310 nan 0.000 0.513 144 I N 0.572 120.953 120.570 -0.314 0.000 3.226 144 I HA 0.349 4.525 4.170 0.009 0.000 0.277 144 I C -0.540 175.377 176.117 -0.334 0.000 1.243 144 I CA 0.071 61.098 61.300 -0.455 0.000 1.459 144 I CB -0.020 37.500 38.000 -0.801 0.000 1.093 144 I HN 0.259 nan 8.210 nan 0.000 0.453 145 F N 1.759 121.618 119.950 -0.153 0.000 2.518 145 F HA 0.521 5.054 4.527 0.010 0.000 0.338 145 F C 1.169 176.951 175.800 -0.030 0.000 1.065 145 F CA -2.012 55.895 58.000 -0.154 0.000 1.012 145 F CB 0.939 39.772 39.000 -0.278 0.000 1.297 145 F HN -0.048 nan 8.300 nan 0.000 0.489 146 S N -1.102 114.702 115.700 0.174 0.000 2.587 146 S HA 0.069 4.544 4.470 0.009 0.000 0.260 146 S C 1.252 175.980 174.600 0.214 0.000 1.353 146 S CA 0.114 58.389 58.200 0.125 0.000 0.995 146 S CB 0.274 63.508 63.200 0.057 0.000 0.912 146 S HN 0.783 nan 8.310 nan 0.000 0.568 147 T N -1.927 112.729 114.554 0.171 0.000 2.833 147 T HA -0.005 4.350 4.350 0.009 0.000 0.269 147 T C 0.562 175.428 174.700 0.276 0.000 1.054 147 T CA 0.778 62.998 62.100 0.201 0.000 1.135 147 T CB -0.533 68.402 68.868 0.111 0.000 0.869 147 T HN 0.439 nan 8.240 nan 0.000 0.466 148 V N 1.734 121.764 119.914 0.194 0.000 2.448 148 V HA 0.562 4.687 4.120 0.009 0.000 0.295 148 V C -0.471 175.678 176.094 0.091 0.000 1.025 148 V CA -1.023 61.385 62.300 0.179 0.000 0.859 148 V CB 1.948 33.837 31.823 0.110 0.000 0.988 148 V HN 0.204 nan 8.190 nan 0.000 0.431 149 V N 4.334 124.284 119.914 0.061 0.000 2.417 149 V HA 0.395 4.520 4.120 0.009 0.000 0.291 149 V C 0.072 176.211 176.094 0.075 0.000 1.024 149 V CA -0.536 61.711 62.300 -0.089 0.000 0.861 149 V CB 1.751 33.302 31.823 -0.454 0.000 0.985 149 V HN 0.979 nan 8.190 nan 0.000 0.436 150 E N 3.867 124.123 120.200 0.093 0.000 2.227 150 E HA 0.677 5.032 4.350 0.009 0.000 0.282 150 E C -0.487 176.226 176.600 0.189 0.000 1.015 150 E CA -0.543 55.938 56.400 0.135 0.000 0.823 150 E CB 1.440 31.189 29.700 0.082 0.000 1.081 150 E HN 0.813 nan 8.360 nan 0.000 0.396 151 A N 4.084 126.984 122.820 0.132 0.000 2.318 151 A HA 0.533 4.858 4.320 0.009 0.000 0.317 151 A C -1.150 176.465 177.584 0.052 0.000 1.159 151 A CA -0.685 51.327 52.037 -0.042 0.000 0.799 151 A CB 1.400 20.272 19.000 -0.212 0.000 1.194 151 A HN 0.428 nan 8.150 nan 0.000 0.479 152 V N 2.566 122.479 119.914 -0.002 0.000 2.448 152 V HA 0.656 4.781 4.120 0.009 0.000 0.295 152 V C 0.341 176.318 176.094 -0.195 0.000 1.025 152 V CA -0.202 62.059 62.300 -0.066 0.000 0.859 152 V CB 1.798 33.622 31.823 0.002 0.000 0.988 152 V HN 1.063 nan 8.190 nan 0.000 0.431 153 T N 1.475 115.897 114.554 -0.220 0.000 2.855 153 T HA 0.726 5.081 4.350 0.009 0.000 0.281 153 T C -1.138 173.356 174.700 -0.342 0.000 1.007 153 T CA -0.566 61.425 62.100 -0.181 0.000 1.009 153 T CB 1.241 70.098 68.868 -0.019 0.000 0.983 153 T HN 0.359 nan 8.240 nan 0.000 0.455 154 Y N 1.872 122.164 120.300 -0.013 0.000 2.345 154 Y HA 0.533 5.083 4.550 0.001 0.000 0.331 154 Y C 0.992 176.898 175.900 0.011 0.000 0.959 154 Y CA -0.769 57.332 58.100 0.001 0.000 1.204 154 Y CB 1.646 40.102 38.460 -0.007 0.000 1.135 154 Y HN 1.019 nan 8.280 nan 0.000 0.477 155 T N -1.755 112.873 114.554 0.124 0.000 2.926 155 T HA 0.649 5.004 4.350 0.009 0.000 0.289 155 T C 0.831 175.584 174.700 0.088 0.000 1.054 155 T CA -0.544 61.614 62.100 0.096 0.000 1.015 155 T CB 1.685 70.592 68.868 0.066 0.000 1.167 155 T HN 1.077 nan 8.240 nan 0.000 0.526 156 G N 0.182 109.027 108.800 0.076 0.000 2.160 156 G HA2 -0.223 3.743 3.960 0.009 0.000 0.251 156 G HA3 -0.223 3.743 3.960 0.009 0.000 0.251 156 G C 0.696 175.639 174.900 0.071 0.000 1.008 156 G CA 0.408 45.547 45.100 0.065 0.000 0.724 156 G HN 0.806 nan 8.290 nan 0.000 0.514 157 L N -0.899 120.375 121.223 0.085 0.000 2.141 157 L HA 0.257 4.602 4.340 0.009 0.000 0.209 157 L C 2.099 179.012 176.870 0.072 0.000 1.094 157 L CA 1.466 56.357 54.840 0.085 0.000 0.763 157 L CB -0.708 41.414 42.059 0.104 0.000 0.908 157 L HN 0.582 nan 8.230 nan 0.000 0.437 158 A N 0.000 122.863 122.820 0.071 0.000 2.254 158 A HA 0.000 4.325 4.320 0.009 0.000 0.244 158 A CA 0.000 52.073 52.037 0.060 0.000 0.836 158 A CB 0.000 19.040 19.000 0.066 0.000 0.831 158 A HN 0.000 nan 8.150 nan 0.000 0.486