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 3m3e_1_A DATA FIRST_RESID 0 DATA SEQUENCE MQGVNIYNIS AGTSVDLAAP VTTGDIVTFF SSALNLNAGA GNPNNTTLNL DATA SEQUENCE FAENGAYLLH IAFRLQANVI 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 0.000 176.322 176.300 0.037 0.000 1.140 0 M CA 0.000 55.317 55.300 0.029 0.000 0.988 0 M CB 0.000 32.614 32.600 0.023 0.000 1.302 1 Q N 1.580 121.407 119.800 0.044 0.000 2.349 1 Q HA 0.590 4.916 4.340 -0.024 0.000 0.287 1 Q C 0.174 176.207 176.000 0.055 0.000 1.044 1 Q CA 1.183 57.023 55.803 0.061 0.000 0.918 1 Q CB 0.851 29.632 28.738 0.072 0.000 1.242 1 Q HN 0.745 nan 8.270 nan 0.000 0.405 2 G N -0.369 108.468 108.800 0.061 0.000 2.660 2 G HA2 0.650 4.596 3.960 -0.024 0.000 0.294 2 G HA3 0.650 4.596 3.960 -0.024 0.000 0.294 2 G C -1.585 173.317 174.900 0.003 0.000 1.369 2 G CA -0.588 44.529 45.100 0.029 0.000 0.912 2 G HN 0.417 nan 8.290 nan 0.000 0.479 3 V N 1.582 121.461 119.914 -0.057 0.000 2.540 3 V HA 0.532 4.638 4.120 -0.024 0.000 0.302 3 V C -0.707 175.275 176.094 -0.187 0.000 1.035 3 V CA -1.011 61.184 62.300 -0.175 0.000 0.873 3 V CB 1.768 33.499 31.823 -0.153 0.000 0.992 3 V HN 0.708 nan 8.190 nan 0.000 0.428 4 N N 4.284 122.842 118.700 -0.238 0.000 2.258 4 N HA 0.657 5.383 4.740 -0.024 0.000 0.299 4 N C -1.353 173.913 175.510 -0.407 0.000 1.047 4 N CA -0.446 52.428 53.050 -0.293 0.000 0.814 4 N CB 2.975 41.367 38.487 -0.158 0.000 1.413 4 N HN 0.489 nan 8.380 nan 0.000 0.478 5 I N 2.180 122.406 120.570 -0.574 0.000 2.433 5 I HA 0.424 4.580 4.170 -0.024 0.000 0.292 5 I C -1.194 174.528 176.117 -0.659 0.000 1.001 5 I CA -0.691 60.340 61.300 -0.449 0.000 1.119 5 I CB 1.081 38.918 38.000 -0.273 0.000 1.289 5 I HN 0.368 nan 8.210 nan 0.000 0.438 6 Y N 3.088 123.364 120.300 -0.040 0.000 2.524 6 Y HA 0.413 4.956 4.550 -0.013 0.000 0.347 6 Y C -0.544 175.370 175.900 0.023 0.000 1.005 6 Y CA -0.961 57.138 58.100 -0.001 0.000 1.025 6 Y CB 1.703 40.172 38.460 0.016 0.000 1.275 6 Y HN 0.439 nan 8.280 nan 0.000 0.460 7 N N 2.797 121.607 118.700 0.182 0.000 2.479 7 N HA 0.479 5.205 4.740 -0.024 0.000 0.261 7 N C -1.562 174.051 175.510 0.171 0.000 0.979 7 N CA -0.491 52.642 53.050 0.138 0.000 0.930 7 N CB 1.046 39.580 38.487 0.078 0.000 1.172 7 N HN 0.336 nan 8.380 nan 0.000 0.499 8 I N 1.336 122.029 120.570 0.206 0.000 2.315 8 I HA 0.298 4.454 4.170 -0.024 0.000 0.291 8 I C 0.389 176.686 176.117 0.301 0.000 1.006 8 I CA -0.485 60.967 61.300 0.254 0.000 1.265 8 I CB 0.792 38.994 38.000 0.337 0.000 1.387 8 I HN 0.340 nan 8.210 nan 0.000 0.475 9 S N 4.392 120.227 115.700 0.225 0.000 2.545 9 S HA 0.488 4.944 4.470 -0.024 0.000 0.275 9 S C 0.653 175.354 174.600 0.167 0.000 1.299 9 S CA -0.640 57.678 58.200 0.197 0.000 1.048 9 S CB 1.248 64.514 63.200 0.109 0.000 0.938 9 S HN 0.786 nan 8.310 nan 0.000 0.496 10 A N 2.199 125.086 122.820 0.112 0.000 2.583 10 A HA 0.413 4.718 4.320 -0.024 0.000 0.249 10 A C 1.512 178.966 177.584 -0.218 0.000 1.035 10 A CA 0.546 52.382 52.037 -0.334 0.000 0.777 10 A CB -1.180 17.684 19.000 -0.227 0.000 0.942 10 A HN 1.828 nan 8.150 nan 0.000 0.516 11 G N 1.782 110.418 108.800 -0.274 0.000 2.175 11 G HA2 -0.088 3.858 3.960 -0.024 0.000 0.244 11 G HA3 -0.088 3.858 3.960 -0.024 0.000 0.244 11 G C 0.458 175.346 174.900 -0.020 0.000 0.982 11 G CA 0.961 45.995 45.100 -0.110 0.000 0.641 11 G HN 2.301 nan 8.290 nan 0.000 0.527 12 T N -1.736 112.828 114.554 0.016 0.000 2.910 12 T HA 0.858 5.194 4.350 -0.024 0.000 0.287 12 T C 0.034 174.794 174.700 0.100 0.000 1.050 12 T CA 0.447 62.580 62.100 0.055 0.000 1.011 12 T CB 2.238 71.144 68.868 0.064 0.000 1.195 12 T HN 1.542 nan 8.240 nan 0.000 0.540 13 S N -0.499 115.245 115.700 0.075 0.000 2.599 13 S HA 0.826 5.282 4.470 -0.024 0.000 0.287 13 S C -0.560 174.072 174.600 0.054 0.000 1.105 13 S CA -0.616 57.635 58.200 0.086 0.000 0.899 13 S CB 1.301 64.507 63.200 0.010 0.000 1.100 13 S HN 1.698 nan 8.310 nan 0.000 0.482 14 V N -1.384 118.552 119.914 0.037 0.000 2.789 14 V HA 0.647 4.753 4.120 -0.024 0.000 0.311 14 V C -1.284 174.755 176.094 -0.092 0.000 1.073 14 V CA -0.886 61.405 62.300 -0.015 0.000 0.921 14 V CB 1.751 33.557 31.823 -0.029 0.000 1.009 14 V HN 0.910 nan 8.190 nan 0.000 0.426 15 D N 3.474 123.837 120.400 -0.062 0.000 2.256 15 D HA 0.491 5.116 4.640 -0.024 0.000 0.250 15 D C -0.271 175.966 176.300 -0.105 0.000 1.093 15 D CA -0.045 53.918 54.000 -0.062 0.000 0.882 15 D CB 2.364 43.158 40.800 -0.011 0.000 1.185 15 D HN 0.528 nan 8.370 nan 0.000 0.437 16 L N 1.436 122.588 121.223 -0.119 0.000 2.326 16 L HA 0.264 4.590 4.340 -0.024 0.000 0.278 16 L C 1.420 178.347 176.870 0.094 0.000 1.092 16 L CA -0.502 54.291 54.840 -0.078 0.000 0.810 16 L CB 1.297 43.303 42.059 -0.087 0.000 1.153 16 L HN 0.461 nan 8.230 nan 0.000 0.439 17 A N 2.916 125.871 122.820 0.224 0.000 2.123 17 A HA 0.388 4.694 4.320 -0.024 0.000 0.214 17 A C 0.920 178.562 177.584 0.096 0.000 1.152 17 A CA 0.919 53.039 52.037 0.139 0.000 0.728 17 A CB 0.009 19.084 19.000 0.125 0.000 0.814 17 A HN 0.706 nan 8.150 nan 0.000 0.464 18 A N 0.925 123.813 122.820 0.113 0.000 2.411 18 A HA 0.633 4.938 4.320 -0.024 0.000 0.285 18 A C -2.953 174.672 177.584 0.067 0.000 1.129 18 A CA -1.601 50.482 52.037 0.076 0.000 0.736 18 A CB 0.950 19.990 19.000 0.067 0.000 1.186 18 A HN 0.132 nan 8.150 nan 0.000 0.445 19 P HA 0.210 nan 4.420 nan 0.000 0.269 19 P C -0.356 176.977 177.300 0.055 0.000 1.215 19 P CA 0.064 63.193 63.100 0.048 0.000 0.780 19 P CB 0.993 32.722 31.700 0.049 0.000 0.898 20 V N 2.186 122.134 119.914 0.057 0.000 2.383 20 V HA 0.341 4.447 4.120 -0.024 0.000 0.275 20 V C 0.952 177.103 176.094 0.095 0.000 1.036 20 V CA 0.261 62.603 62.300 0.069 0.000 0.889 20 V CB 0.863 32.719 31.823 0.056 0.000 0.985 20 V HN 0.758 nan 8.190 nan 0.000 0.459 21 T N 2.747 117.358 114.554 0.094 0.000 2.676 21 T HA 0.342 4.678 4.350 -0.024 0.000 0.269 21 T C 0.111 174.871 174.700 0.100 0.000 0.952 21 T CA -0.329 61.828 62.100 0.095 0.000 1.040 21 T CB 1.661 70.573 68.868 0.074 0.000 1.352 21 T HN 0.613 nan 8.240 nan 0.000 0.554 22 T N 1.474 116.078 114.554 0.084 0.000 2.866 22 T HA 0.391 4.726 4.350 -0.024 0.000 0.293 22 T C 1.311 176.076 174.700 0.109 0.000 1.005 22 T CA 1.306 63.459 62.100 0.089 0.000 1.162 22 T CB -0.197 68.712 68.868 0.067 0.000 0.968 22 T HN 1.214 nan 8.240 nan 0.000 0.530 23 G N 3.203 112.092 108.800 0.147 0.000 2.199 23 G HA2 -0.203 3.743 3.960 -0.024 0.000 0.254 23 G HA3 -0.203 3.743 3.960 -0.024 0.000 0.254 23 G C -0.056 174.941 174.900 0.161 0.000 0.982 23 G CA -0.106 45.094 45.100 0.167 0.000 0.632 23 G HN 0.665 nan 8.290 nan 0.000 0.529 24 D N -0.026 120.456 120.400 0.136 0.000 2.387 24 D HA 0.723 5.349 4.640 -0.024 0.000 0.251 24 D C 0.799 177.157 176.300 0.096 0.000 1.141 24 D CA 0.007 54.081 54.000 0.123 0.000 0.987 24 D CB 1.155 42.017 40.800 0.103 0.000 1.116 24 D HN 0.314 nan 8.370 nan 0.000 0.491 25 I N 0.226 120.842 120.570 0.077 0.000 2.647 25 I HA 0.406 4.562 4.170 -0.024 0.000 0.295 25 I C -0.847 175.259 176.117 -0.018 0.000 1.078 25 I CA -1.069 60.202 61.300 -0.049 0.000 1.048 25 I CB 2.499 40.441 38.000 -0.097 0.000 1.239 25 I HN -0.068 nan 8.210 nan 0.000 0.421 26 V N 4.369 124.183 119.914 -0.167 0.000 2.686 26 V HA 0.633 4.738 4.120 -0.024 0.000 0.306 26 V C -0.928 174.959 176.094 -0.345 0.000 1.065 26 V CA 0.168 62.326 62.300 -0.237 0.000 0.894 26 V CB 2.352 33.998 31.823 -0.296 0.000 1.004 26 V HN 0.838 nan 8.190 nan 0.000 0.424 27 T N 7.338 121.669 114.554 -0.373 0.000 2.848 27 T HA 0.633 4.969 4.350 -0.024 0.000 0.285 27 T C -0.991 173.334 174.700 -0.625 0.000 0.995 27 T CA -0.048 61.773 62.100 -0.465 0.000 0.970 27 T CB 1.111 69.722 68.868 -0.429 0.000 0.976 27 T HN 0.425 nan 8.240 nan 0.000 0.441 28 F N 2.336 122.054 119.950 -0.386 0.000 2.420 28 F HA 0.643 5.155 4.527 -0.023 0.000 0.342 28 F C -0.284 175.191 175.800 -0.541 0.000 1.113 28 F CA -1.016 56.805 58.000 -0.298 0.000 1.059 28 F CB 0.915 39.791 39.000 -0.207 0.000 1.128 28 F HN 0.447 nan 8.300 nan 0.000 0.475 29 F N 1.439 121.347 119.950 -0.070 0.000 2.467 29 F HA 0.434 4.951 4.527 -0.017 0.000 0.336 29 F C 0.184 175.822 175.800 -0.269 0.000 1.123 29 F CA -0.709 57.196 58.000 -0.158 0.000 0.964 29 F CB 1.958 40.899 39.000 -0.098 0.000 1.136 29 F HN 0.300 nan 8.300 nan 0.000 0.447 30 S N 0.866 116.423 115.700 -0.238 0.000 2.475 30 S HA 0.383 4.838 4.470 -0.024 0.000 0.298 30 S C 0.478 175.013 174.600 -0.109 0.000 1.119 30 S CA -0.538 57.474 58.200 -0.314 0.000 1.085 30 S CB 0.979 63.751 63.200 -0.713 0.000 1.028 30 S HN 0.669 nan 8.310 nan 0.000 0.489 31 S N 2.822 118.489 115.700 -0.056 0.000 2.614 31 S HA 0.636 5.092 4.470 -0.024 0.000 0.230 31 S C 0.239 174.836 174.600 -0.006 0.000 0.952 31 S CA -0.105 58.086 58.200 -0.016 0.000 0.949 31 S CB -0.194 63.001 63.200 -0.009 0.000 0.786 31 S HN 1.021 nan 8.310 nan 0.000 0.478 32 A N 0.735 123.550 122.820 -0.008 0.000 2.612 32 A HA 0.751 5.057 4.320 -0.024 0.000 0.293 32 A C -1.612 175.986 177.584 0.024 0.000 1.075 32 A CA -0.709 51.336 52.037 0.012 0.000 0.680 32 A CB 1.157 20.172 19.000 0.024 0.000 1.279 32 A HN 0.420 nan 8.150 nan 0.000 0.411 33 L N 1.701 122.925 121.223 0.001 0.000 2.457 33 L HA 0.408 4.734 4.340 -0.024 0.000 0.266 33 L C -1.186 175.638 176.870 -0.076 0.000 0.979 33 L CA -0.306 54.506 54.840 -0.046 0.000 0.857 33 L CB 1.387 43.413 42.059 -0.054 0.000 1.213 33 L HN 0.927 nan 8.230 nan 0.000 0.418 34 N N 5.572 124.205 118.700 -0.111 0.000 3.112 34 N HA 0.256 4.981 4.740 -0.024 0.000 0.270 34 N C 0.758 176.180 175.510 -0.147 0.000 1.385 34 N CA -0.387 52.601 53.050 -0.102 0.000 0.986 34 N CB 1.005 39.448 38.487 -0.074 0.000 1.261 34 N HN 0.533 nan 8.380 nan 0.000 0.495 35 L N 0.235 121.373 121.223 -0.142 0.000 2.650 35 L HA 0.064 4.389 4.340 -0.024 0.000 0.235 35 L C 0.930 177.750 176.870 -0.084 0.000 1.149 35 L CA 0.509 55.267 54.840 -0.137 0.000 0.887 35 L CB -0.090 41.904 42.059 -0.110 0.000 1.021 35 L HN 0.487 nan 8.230 nan 0.000 0.441 36 N N -0.052 118.606 118.700 -0.070 0.000 2.184 36 N HA 0.172 4.897 4.740 -0.024 0.000 0.206 36 N C 0.664 176.144 175.510 -0.050 0.000 1.151 36 N CA 0.043 53.064 53.050 -0.049 0.000 0.878 36 N CB 0.638 39.104 38.487 -0.035 0.000 1.014 36 N HN 0.121 nan 8.380 nan 0.000 0.512 37 A N 0.558 123.339 122.820 -0.066 0.000 2.492 37 A HA 0.452 4.758 4.320 -0.024 0.000 0.236 37 A C 1.213 178.766 177.584 -0.053 0.000 1.078 37 A CA 0.332 52.333 52.037 -0.060 0.000 0.773 37 A CB -0.238 18.714 19.000 -0.080 0.000 1.023 37 A HN 0.196 nan 8.150 nan 0.000 0.504 38 G N -0.768 108.005 108.800 -0.044 0.000 2.647 38 G HA2 0.529 4.475 3.960 -0.024 0.000 0.271 38 G HA3 0.529 4.475 3.960 -0.024 0.000 0.271 38 G C 0.552 175.426 174.900 -0.044 0.000 1.300 38 G CA 0.088 45.166 45.100 -0.038 0.000 0.997 38 G HN 1.622 nan 8.290 nan 0.000 0.533 39 A N -1.087 121.711 122.820 -0.038 0.000 2.386 39 A HA 0.623 4.928 4.320 -0.024 0.000 0.248 39 A C 0.994 178.551 177.584 -0.044 0.000 1.082 39 A CA 0.388 52.401 52.037 -0.040 0.000 0.789 39 A CB 0.051 19.031 19.000 -0.033 0.000 1.025 39 A HN 1.332 nan 8.150 nan 0.000 0.490 40 G N -0.609 108.161 108.800 -0.049 0.000 2.557 40 G HA2 0.432 4.377 3.960 -0.024 0.000 0.292 40 G HA3 0.432 4.377 3.960 -0.024 0.000 0.292 40 G C 0.092 174.965 174.900 -0.045 0.000 1.237 40 G CA -0.197 44.872 45.100 -0.052 0.000 0.978 40 G HN 1.033 nan 8.290 nan 0.000 0.498 41 N N -0.400 118.274 118.700 -0.043 0.000 2.644 41 N HA 0.260 4.986 4.740 -0.024 0.000 0.313 41 N C -1.583 173.904 175.510 -0.039 0.000 1.863 41 N CA -0.924 52.104 53.050 -0.036 0.000 0.918 41 N CB 1.505 39.976 38.487 -0.027 0.000 1.320 41 N HN 0.342 nan 8.380 nan 0.000 0.490 42 P HA 0.136 nan 4.420 nan 0.000 0.257 42 P C -0.647 176.608 177.300 -0.075 0.000 1.241 42 P CA 0.032 63.093 63.100 -0.064 0.000 0.816 42 P CB 0.305 31.959 31.700 -0.077 0.000 1.150 43 N N 1.319 119.974 118.700 -0.075 0.000 2.499 43 N HA 0.078 4.804 4.740 -0.024 0.000 0.281 43 N C 0.507 175.977 175.510 -0.067 0.000 1.098 43 N CA -0.162 52.840 53.050 -0.080 0.000 0.979 43 N CB 1.057 39.496 38.487 -0.080 0.000 1.121 43 N HN 0.010 nan 8.380 nan 0.000 0.466 44 N N -0.136 118.522 118.700 -0.071 0.000 2.387 44 N HA 0.049 4.775 4.740 -0.024 0.000 0.176 44 N C -0.474 174.975 175.510 -0.101 0.000 1.022 44 N CA 0.857 53.853 53.050 -0.090 0.000 0.883 44 N CB 0.471 38.888 38.487 -0.118 0.000 1.019 44 N HN 0.428 nan 8.380 nan 0.000 0.435 45 T N -0.787 113.721 114.554 -0.077 0.000 2.982 45 T HA 0.477 4.812 4.350 -0.024 0.000 0.321 45 T C -1.079 173.670 174.700 0.082 0.000 1.229 45 T CA -0.904 61.171 62.100 -0.041 0.000 1.044 45 T CB 1.945 70.650 68.868 -0.271 0.000 1.184 45 T HN 0.139 nan 8.240 nan 0.000 0.477 46 T N 0.544 115.147 114.554 0.081 0.000 2.903 46 T HA 0.835 5.170 4.350 -0.024 0.000 0.299 46 T C -1.383 173.358 174.700 0.068 0.000 1.093 46 T CA -0.893 61.211 62.100 0.006 0.000 1.002 46 T CB 1.097 69.925 68.868 -0.066 0.000 1.127 46 T HN 0.469 nan 8.240 nan 0.000 0.488 47 L N 2.442 123.619 121.223 -0.076 0.000 2.408 47 L HA 0.635 4.960 4.340 -0.024 0.000 0.268 47 L C -0.629 176.125 176.870 -0.193 0.000 0.986 47 L CA -1.026 53.659 54.840 -0.258 0.000 0.820 47 L CB 2.097 43.751 42.059 -0.675 0.000 1.303 47 L HN 0.709 nan 8.230 nan 0.000 0.411 48 N N 3.536 122.165 118.700 -0.119 0.000 2.262 48 N HA 0.553 5.279 4.740 -0.024 0.000 0.295 48 N C -1.563 173.806 175.510 -0.235 0.000 1.161 48 N CA -0.655 52.277 53.050 -0.197 0.000 0.767 48 N CB 3.135 41.404 38.487 -0.363 0.000 1.499 48 N HN 0.284 nan 8.380 nan 0.000 0.476 49 L N 2.407 123.430 121.223 -0.333 0.000 2.316 49 L HA 0.505 4.831 4.340 -0.024 0.000 0.280 49 L C -0.768 175.915 176.870 -0.312 0.000 1.006 49 L CA -0.326 54.391 54.840 -0.205 0.000 0.836 49 L CB 0.123 42.067 42.059 -0.193 0.000 1.221 49 L HN 0.458 nan 8.230 nan 0.000 0.418 50 F N 1.586 121.522 119.950 -0.023 0.000 2.425 50 F HA 0.666 5.178 4.527 -0.025 0.000 0.331 50 F C 0.886 176.672 175.800 -0.024 0.000 1.085 50 F CA -0.516 57.439 58.000 -0.075 0.000 1.028 50 F CB 1.740 40.649 39.000 -0.152 0.000 1.177 50 F HN 0.511 nan 8.300 nan 0.000 0.487 51 A N 1.424 124.366 122.820 0.203 0.000 2.264 51 A HA 0.270 4.576 4.320 -0.024 0.000 0.304 51 A C 1.261 178.898 177.584 0.089 0.000 1.100 51 A CA -0.453 51.661 52.037 0.128 0.000 0.839 51 A CB 0.523 19.590 19.000 0.112 0.000 1.121 51 A HN 0.941 nan 8.150 nan 0.000 0.496 52 E N 0.179 120.412 120.200 0.056 0.000 2.160 52 E HA -0.250 4.086 4.350 -0.024 0.000 0.195 52 E C 1.074 177.675 176.600 0.001 0.000 0.991 52 E CA 1.761 58.174 56.400 0.022 0.000 0.810 52 E CB -0.126 29.586 29.700 0.020 0.000 0.742 52 E HN 0.784 nan 8.360 nan 0.000 0.466 53 N N -0.815 117.894 118.700 0.015 0.000 2.461 53 N HA 0.015 4.741 4.740 -0.024 0.000 0.188 53 N C 1.061 176.561 175.510 -0.017 0.000 1.134 53 N CA 1.006 54.055 53.050 -0.000 0.000 0.878 53 N CB 0.464 38.959 38.487 0.013 0.000 0.972 53 N HN 0.208 nan 8.380 nan 0.000 0.456 54 G N -1.744 107.044 108.800 -0.019 0.000 2.175 54 G HA2 -0.185 3.761 3.960 -0.024 0.000 0.244 54 G HA3 -0.185 3.761 3.960 -0.024 0.000 0.244 54 G C 0.249 175.177 174.900 0.047 0.000 0.982 54 G CA 0.029 45.085 45.100 -0.072 0.000 0.641 54 G HN 0.797 nan 8.290 nan 0.000 0.527 55 A N -0.326 122.553 122.820 0.098 0.000 2.445 55 A HA 0.561 4.867 4.320 -0.024 0.000 0.242 55 A C -0.004 177.691 177.584 0.184 0.000 1.075 55 A CA 0.049 52.169 52.037 0.137 0.000 0.777 55 A CB 0.166 19.236 19.000 0.116 0.000 1.013 55 A HN 0.702 nan 8.150 nan 0.000 0.493 56 Y N 2.869 123.234 120.300 0.109 0.000 2.600 56 Y HA 0.154 4.690 4.550 -0.023 0.000 0.351 56 Y C 1.020 176.950 175.900 0.049 0.000 1.042 56 Y CA -0.273 57.824 58.100 -0.004 0.000 1.333 56 Y CB 0.573 39.017 38.460 -0.027 0.000 1.172 56 Y HN 0.590 nan 8.280 nan 0.000 0.517 57 L N 2.838 124.140 121.223 0.133 0.000 2.056 57 L HA -0.072 4.254 4.340 -0.024 0.000 0.207 57 L C 0.146 177.177 176.870 0.267 0.000 1.078 57 L CA 1.203 56.185 54.840 0.236 0.000 0.749 57 L CB -0.491 41.711 42.059 0.239 0.000 0.901 57 L HN 0.482 nan 8.230 nan 0.000 0.433 58 L N -1.615 119.639 121.223 0.051 0.000 2.516 58 L HA 0.360 4.686 4.340 -0.024 0.000 0.267 58 L C -1.246 175.623 176.870 -0.002 0.000 0.957 58 L CA -0.519 54.280 54.840 -0.069 0.000 0.860 58 L CB 1.372 43.170 42.059 -0.434 0.000 1.265 58 L HN 0.167 nan 8.230 nan 0.000 0.403 59 H N 5.256 124.297 119.070 -0.048 0.000 2.587 59 H HA 0.665 5.206 4.556 -0.024 0.000 0.325 59 H C -1.305 173.887 175.328 -0.226 0.000 1.012 59 H CA -0.447 55.575 56.048 -0.042 0.000 1.213 59 H CB 1.012 30.827 29.762 0.089 0.000 1.431 59 H HN 0.597 nan 8.280 nan 0.000 0.492 60 I N 5.064 125.293 120.570 -0.569 0.000 2.359 60 I HA 0.459 4.614 4.170 -0.024 0.000 0.284 60 I C -0.357 175.225 176.117 -0.892 0.000 1.018 60 I CA -0.708 60.133 61.300 -0.765 0.000 1.173 60 I CB 1.226 38.944 38.000 -0.471 0.000 1.326 60 I HN 0.677 nan 8.210 nan 0.000 0.462 61 A N 6.921 129.120 122.820 -1.035 0.000 2.303 61 A HA 0.786 5.092 4.320 -0.024 0.000 0.320 61 A C -1.004 176.163 177.584 -0.695 0.000 1.192 61 A CA -0.305 51.292 52.037 -0.735 0.000 0.821 61 A CB 0.394 19.017 19.000 -0.630 0.000 1.188 61 A HN 0.521 nan 8.150 nan 0.000 0.492 62 F N 1.705 121.457 119.950 -0.330 0.000 2.404 62 F HA 0.501 5.014 4.527 -0.023 0.000 0.354 62 F C 0.862 176.533 175.800 -0.215 0.000 1.122 62 F CA -0.130 57.715 58.000 -0.258 0.000 1.080 62 F CB 1.694 40.532 39.000 -0.271 0.000 1.131 62 F HN 0.498 nan 8.300 nan 0.000 0.471 63 R N 4.633 125.110 120.500 -0.038 0.000 2.310 63 R HA 0.367 4.692 4.340 -0.024 0.000 0.316 63 R C 0.672 176.953 176.300 -0.031 0.000 1.004 63 R CA -0.435 55.632 56.100 -0.055 0.000 0.900 63 R CB 1.281 31.527 30.300 -0.090 0.000 1.152 63 R HN 0.784 nan 8.270 nan 0.000 0.513 64 L N 2.023 123.225 121.223 -0.036 0.000 1.994 64 L HA -0.275 4.051 4.340 -0.024 0.000 0.208 64 L C 2.652 179.505 176.870 -0.028 0.000 1.071 64 L CA 1.396 56.215 54.840 -0.034 0.000 0.745 64 L CB -0.309 41.716 42.059 -0.057 0.000 0.892 64 L HN 0.640 nan 8.230 nan 0.000 0.431 65 Q N 0.573 120.352 119.800 -0.034 0.000 2.170 65 Q HA -0.171 4.155 4.340 -0.024 0.000 0.203 65 Q C 1.823 177.808 176.000 -0.025 0.000 0.976 65 Q CA 1.979 57.765 55.803 -0.028 0.000 0.858 65 Q CB -0.585 28.135 28.738 -0.030 0.000 0.907 65 Q HN 0.440 nan 8.270 nan 0.000 0.433 66 A N 1.015 123.816 122.820 -0.032 0.000 2.218 66 A HA 0.042 4.348 4.320 -0.024 0.000 0.209 66 A C 0.651 178.221 177.584 -0.023 0.000 1.168 66 A CA 0.435 52.453 52.037 -0.032 0.000 0.804 66 A CB -0.529 18.443 19.000 -0.047 0.000 0.834 66 A HN 0.542 nan 8.150 nan 0.000 0.482 67 N N -1.239 117.453 118.700 -0.015 0.000 2.688 67 N HA -0.154 4.572 4.740 -0.024 0.000 0.258 67 N C -0.717 174.794 175.510 0.000 0.000 1.016 67 N CA 0.990 54.042 53.050 0.003 0.000 0.747 67 N CB -1.527 36.965 38.487 0.009 0.000 0.895 67 N HN 0.691 nan 8.380 nan 0.000 0.543 68 V N 1.060 120.962 119.914 -0.020 0.000 3.204 68 V HA 0.660 4.765 4.120 -0.024 0.000 0.298 68 V C -0.934 175.087 176.094 -0.123 0.000 1.328 68 V CA -0.932 61.340 62.300 -0.048 0.000 1.035 68 V CB 1.960 33.746 31.823 -0.061 0.000 1.095 68 V HN 0.199 nan 8.190 nan 0.000 0.442 69 I N 5.189 125.643 120.570 -0.194 0.000 2.418 69 I HA 0.504 4.660 4.170 -0.024 0.000 0.287 69 I C -0.990 174.781 176.117 -0.578 0.000 1.008 69 I CA -0.517 60.487 61.300 -0.492 0.000 1.104 69 I CB 1.780 39.460 38.000 -0.534 0.000 1.264 69 I HN 0.379 nan 8.210 nan 0.000 0.438 70 I N 6.350 126.492 120.570 -0.714 0.000 2.437 70 I HA 0.387 4.543 4.170 -0.024 0.000 0.298 70 I C -0.731 174.875 176.117 -0.852 0.000 0.984 70 I CA -0.050 60.915 61.300 -0.559 0.000 1.214 70 I CB 0.987 38.761 38.000 -0.376 0.000 1.365 70 I HN 0.226 nan 8.210 nan 0.000 0.469 71 F N 5.279 125.119 119.950 -0.184 0.000 2.477 71 F HA 0.563 5.075 4.527 -0.024 0.000 0.335 71 F C 0.269 176.048 175.800 -0.034 0.000 1.130 71 F CA -0.507 57.355 58.000 -0.230 0.000 0.948 71 F CB 1.280 40.131 39.000 -0.249 0.000 1.154 71 F HN 0.394 nan 8.300 nan 0.000 0.439 72 N N 0.333 119.109 118.700 0.125 0.000 3.204 72 N HA 0.657 5.383 4.740 -0.024 0.000 0.285 72 N C -1.539 174.222 175.510 0.418 0.000 1.536 72 N CA -0.608 52.645 53.050 0.337 0.000 0.832 72 N CB 2.338 40.978 38.487 0.255 0.000 1.645 72 N HN 0.445 nan 8.380 nan 0.000 0.586 73 S N -0.454 115.536 115.700 0.484 0.000 2.638 73 S HA 0.729 5.184 4.470 -0.024 0.000 0.274 73 S C -1.434 173.329 174.600 0.271 0.000 1.157 73 S CA -0.694 57.750 58.200 0.407 0.000 0.826 73 S CB 2.636 66.072 63.200 0.394 0.000 1.139 73 S HN 0.596 nan 8.310 nan 0.000 0.474 74 R N 0.898 121.478 120.500 0.135 0.000 2.644 74 R HA 0.204 4.530 4.340 -0.024 0.000 0.257 74 R C -1.721 174.586 176.300 0.013 0.000 1.082 74 R CA -0.539 55.507 56.100 -0.091 0.000 0.927 74 R CB 0.849 30.724 30.300 -0.708 0.000 1.258 74 R HN 0.594 nan 8.270 nan 0.000 0.459 75 Q N 3.723 123.509 119.800 -0.023 0.000 2.417 75 Q HA 0.170 4.495 4.340 -0.024 0.000 0.241 75 Q C -1.599 174.401 176.000 0.000 0.000 1.008 75 Q CA -1.620 54.190 55.803 0.011 0.000 0.901 75 Q CB 0.848 29.585 28.738 -0.002 0.000 1.259 75 Q HN 0.475 nan 8.270 nan 0.000 0.489 76 P HA -0.169 nan 4.420 nan 0.000 0.216 76 P C -0.161 177.125 177.300 -0.022 0.000 1.150 76 P CA 1.570 64.675 63.100 0.008 0.000 0.843 76 P CB 0.421 32.119 31.700 -0.003 0.000 0.787 77 D N -0.775 119.605 120.400 -0.033 0.000 2.623 77 D HA 0.268 4.894 4.640 -0.024 0.000 0.252 77 D C 0.948 177.212 176.300 -0.059 0.000 1.294 77 D CA -0.009 53.965 54.000 -0.044 0.000 0.824 77 D CB 0.854 41.638 40.800 -0.028 0.000 1.070 77 D HN 0.131 nan 8.370 nan 0.000 0.487 78 G N 1.411 110.160 108.800 -0.085 0.000 2.597 78 G HA2 0.586 4.532 3.960 -0.024 0.000 0.317 78 G HA3 0.586 4.532 3.960 -0.024 0.000 0.317 78 G C -2.736 172.069 174.900 -0.160 0.000 1.230 78 G CA -1.219 43.827 45.100 -0.089 0.000 0.996 78 G HN -0.175 nan 8.290 nan 0.000 0.490 79 P HA 0.203 nan 4.420 nan 0.000 0.279 79 P C -0.759 176.465 177.300 -0.126 0.000 1.252 79 P CA -0.692 62.338 63.100 -0.116 0.000 0.811 79 P CB 1.212 32.904 31.700 -0.012 0.000 1.035 80 W N 0.779 122.050 121.300 -0.050 0.000 2.231 80 W HA 0.074 4.719 4.660 -0.025 0.000 0.341 80 W C 1.001 177.513 176.519 -0.012 0.000 1.298 80 W CA -0.191 57.115 57.345 -0.065 0.000 1.266 80 W CB -0.144 29.256 29.460 -0.100 0.000 1.172 80 W HN 0.215 nan 8.180 nan 0.000 0.568 81 L N 1.959 123.356 121.223 0.289 0.000 2.985 81 L HA 0.350 4.676 4.340 -0.024 0.000 0.201 81 L C 0.195 177.177 176.870 0.187 0.000 1.291 81 L CA -1.217 53.739 54.840 0.193 0.000 1.141 81 L CB -0.688 41.474 42.059 0.170 0.000 2.131 81 L HN -0.044 nan 8.230 nan 0.000 0.538 82 V N 0.950 120.951 119.914 0.146 0.000 2.450 82 V HA -0.003 4.103 4.120 -0.024 0.000 0.281 82 V C 0.261 176.451 176.094 0.159 0.000 1.019 82 V CA 0.039 62.410 62.300 0.120 0.000 1.062 82 V CB -0.105 31.765 31.823 0.078 0.000 0.979 82 V HN 0.503 nan 8.190 nan 0.000 0.477 83 E N 3.886 124.162 120.200 0.127 0.000 2.366 83 E HA 0.254 4.590 4.350 -0.024 0.000 0.266 83 E C -0.442 176.250 176.600 0.154 0.000 1.051 83 E CA -0.481 55.998 56.400 0.132 0.000 0.884 83 E CB 0.694 30.419 29.700 0.042 0.000 1.006 83 E HN 0.527 nan 8.360 nan 0.000 0.417 84 Q N 2.298 122.237 119.800 0.232 0.000 2.331 84 Q HA 0.394 4.720 4.340 -0.024 0.000 0.267 84 Q C -0.642 175.503 176.000 0.241 0.000 1.006 84 Q CA -0.341 55.608 55.803 0.243 0.000 0.818 84 Q CB 1.967 30.918 28.738 0.355 0.000 1.276 84 Q HN 0.395 nan 8.270 nan 0.000 0.450 85 R N 0.530 121.123 120.500 0.155 0.000 2.778 85 R HA 0.782 5.107 4.340 -0.024 0.000 0.277 85 R C -0.783 175.595 176.300 0.130 0.000 0.977 85 R CA -0.923 55.243 56.100 0.110 0.000 0.950 85 R CB 1.905 32.225 30.300 0.033 0.000 1.165 85 R HN 0.243 nan 8.270 nan 0.000 0.474 86 V N 1.882 121.865 119.914 0.115 0.000 2.488 86 V HA 0.192 4.298 4.120 -0.024 0.000 0.293 86 V C -0.191 175.936 176.094 0.055 0.000 1.027 86 V CA -0.736 61.632 62.300 0.113 0.000 0.862 86 V CB 1.674 33.622 31.823 0.208 0.000 1.008 86 V HN 0.825 nan 8.190 nan 0.000 0.428 87 S N 2.793 118.519 115.700 0.043 0.000 2.617 87 S HA 0.346 4.802 4.470 -0.024 0.000 0.259 87 S C -0.227 174.402 174.600 0.048 0.000 1.301 87 S CA -0.387 57.832 58.200 0.033 0.000 0.984 87 S CB 0.187 63.403 63.200 0.026 0.000 0.954 87 S HN 0.899 nan 8.310 nan 0.000 0.572 88 D N -0.154 120.275 120.400 0.048 0.000 3.437 88 D HA -0.105 4.521 4.640 -0.024 0.000 0.243 88 D C 0.647 177.010 176.300 0.106 0.000 1.104 88 D CA 0.174 54.214 54.000 0.066 0.000 1.009 88 D CB -1.555 39.279 40.800 0.057 0.000 0.937 88 D HN 0.207 nan 8.370 nan 0.000 0.417 89 V N 0.957 120.947 119.914 0.128 0.000 2.237 89 V HA -0.292 3.814 4.120 -0.024 0.000 0.245 89 V C 2.679 178.965 176.094 0.321 0.000 1.046 89 V CA 2.601 65.040 62.300 0.233 0.000 1.007 89 V CB -0.544 31.397 31.823 0.196 0.000 0.638 89 V HN 0.678 nan 8.190 nan 0.000 0.445 90 A N 0.427 123.372 122.820 0.209 0.000 1.948 90 A HA -0.287 4.019 4.320 -0.024 0.000 0.220 90 A C 2.032 179.753 177.584 0.229 0.000 1.177 90 A CA 2.248 54.412 52.037 0.212 0.000 0.636 90 A CB -0.932 18.129 19.000 0.102 0.000 0.815 90 A HN 0.716 nan 8.150 nan 0.000 0.449 91 N N -0.259 118.534 118.700 0.155 0.000 2.149 91 N HA -0.195 4.531 4.740 -0.024 0.000 0.188 91 N C 1.597 177.165 175.510 0.097 0.000 1.019 91 N CA 1.454 54.570 53.050 0.109 0.000 0.857 91 N CB -0.226 38.306 38.487 0.075 0.000 0.997 91 N HN 0.559 nan 8.380 nan 0.000 0.426 92 Q N 0.300 120.156 119.800 0.094 0.000 2.167 92 Q HA -0.032 4.294 4.340 -0.024 0.000 0.202 92 Q C 1.146 177.040 176.000 -0.176 0.000 0.970 92 Q CA 1.034 56.798 55.803 -0.065 0.000 0.855 92 Q CB -0.406 28.244 28.738 -0.147 0.000 0.911 92 Q HN 0.469 nan 8.270 nan 0.000 0.438 93 F N 0.855 120.859 119.950 0.090 0.000 2.692 93 F HA 0.339 4.851 4.527 -0.025 0.000 0.303 93 F C 1.007 176.841 175.800 0.056 0.000 1.114 93 F CA -0.538 57.508 58.000 0.078 0.000 1.361 93 F CB -0.255 38.791 39.000 0.078 0.000 1.063 93 F HN -0.165 nan 8.300 nan 0.000 0.550 94 A N 0.250 123.172 122.820 0.169 0.000 2.531 94 A HA 0.389 4.694 4.320 -0.024 0.000 0.236 94 A C 1.634 179.273 177.584 0.091 0.000 1.062 94 A CA 0.881 52.988 52.037 0.116 0.000 0.760 94 A CB -0.578 18.470 19.000 0.080 0.000 0.995 94 A HN 0.948 nan 8.150 nan 0.000 0.501 95 G N 0.602 109.449 108.800 0.079 0.000 2.241 95 G HA2 -0.210 3.736 3.960 -0.024 0.000 0.244 95 G HA3 -0.210 3.736 3.960 -0.024 0.000 0.244 95 G C 0.089 175.030 174.900 0.068 0.000 0.998 95 G CA 0.368 45.506 45.100 0.063 0.000 0.621 95 G HN 1.028 nan 8.290 nan 0.000 0.519 96 I N 2.525 123.149 120.570 0.091 0.000 2.468 96 I HA 0.356 4.512 4.170 -0.024 0.000 0.285 96 I C -0.908 175.264 176.117 0.093 0.000 1.039 96 I CA -0.908 60.445 61.300 0.088 0.000 1.074 96 I CB 1.736 39.796 38.000 0.100 0.000 1.228 96 I HN 0.301 nan 8.210 nan 0.000 0.436 97 D N 4.289 124.727 120.400 0.063 0.000 2.272 97 D HA 0.456 5.082 4.640 -0.024 0.000 0.247 97 D C 0.831 177.153 176.300 0.036 0.000 0.990 97 D CA -0.167 53.861 54.000 0.047 0.000 0.931 97 D CB 2.311 43.132 40.800 0.033 0.000 1.195 97 D HN 0.728 nan 8.370 nan 0.000 0.477 98 G N 0.768 109.581 108.800 0.022 0.000 2.234 98 G HA2 -0.283 3.663 3.960 -0.024 0.000 0.260 98 G HA3 -0.283 3.663 3.960 -0.024 0.000 0.260 98 G C 0.130 175.041 174.900 0.018 0.000 0.987 98 G CA 1.040 46.150 45.100 0.017 0.000 0.625 98 G HN 0.990 nan 8.290 nan 0.000 0.532 99 K N -1.610 118.808 120.400 0.030 0.000 2.607 99 K HA 0.833 5.139 4.320 -0.024 0.000 0.287 99 K C -0.760 175.870 176.600 0.050 0.000 0.996 99 K CA -0.531 55.770 56.287 0.024 0.000 0.876 99 K CB 1.278 33.798 32.500 0.033 0.000 1.496 99 K HN 1.513 nan 8.250 nan 0.000 0.415 100 A N 1.394 124.213 122.820 -0.001 0.000 2.594 100 A HA 0.840 5.145 4.320 -0.024 0.000 0.291 100 A C -1.599 175.930 177.584 -0.092 0.000 1.105 100 A CA -0.982 51.088 52.037 0.056 0.000 0.694 100 A CB 1.936 21.055 19.000 0.199 0.000 1.291 100 A HN 0.664 nan 8.150 nan 0.000 0.410 101 M N 0.843 120.411 119.600 -0.053 0.000 2.378 101 M HA 0.515 4.980 4.480 -0.024 0.000 0.289 101 M C -1.730 174.497 176.300 -0.123 0.000 1.136 101 M CA -0.553 54.614 55.300 -0.222 0.000 0.917 101 M CB 2.548 35.008 32.600 -0.234 0.000 1.669 101 M HN 0.402 nan 8.290 nan 0.000 0.461 102 V N 2.065 121.903 119.914 -0.127 0.000 2.482 102 V HA 0.521 4.627 4.120 -0.024 0.000 0.295 102 V C -0.520 175.582 176.094 0.013 0.000 1.026 102 V CA -0.507 61.829 62.300 0.061 0.000 0.856 102 V CB 2.044 34.027 31.823 0.267 0.000 1.001 102 V HN 0.868 nan 8.190 nan 0.000 0.424 103 T N 4.220 118.754 114.554 -0.033 0.000 2.855 103 T HA 0.671 5.007 4.350 -0.024 0.000 0.281 103 T C -0.550 174.097 174.700 -0.088 0.000 1.007 103 T CA -0.470 61.542 62.100 -0.147 0.000 1.009 103 T CB 1.966 70.690 68.868 -0.239 0.000 0.983 103 T HN 0.317 nan 8.240 nan 0.000 0.455 104 V N 3.712 123.517 119.914 -0.182 0.000 2.409 104 V HA 0.440 4.546 4.120 -0.024 0.000 0.290 104 V C -1.109 174.883 176.094 -0.169 0.000 1.017 104 V CA -0.842 61.409 62.300 -0.081 0.000 0.841 104 V CB 0.848 32.639 31.823 -0.053 0.000 1.003 104 V HN 0.802 nan 8.190 nan 0.000 0.426 105 F N 2.940 122.855 119.950 -0.059 0.000 2.410 105 F HA 0.394 4.908 4.527 -0.021 0.000 0.349 105 F C 0.577 176.243 175.800 -0.224 0.000 1.117 105 F CA -0.446 57.431 58.000 -0.206 0.000 1.104 105 F CB 1.087 39.825 39.000 -0.437 0.000 1.122 105 F HN 0.422 nan 8.300 nan 0.000 0.483 106 D N 3.181 123.630 120.400 0.082 0.000 2.380 106 D HA 0.062 4.688 4.640 -0.024 0.000 0.230 106 D C 0.344 176.653 176.300 0.014 0.000 1.154 106 D CA -0.047 54.041 54.000 0.146 0.000 0.859 106 D CB 0.258 41.202 40.800 0.240 0.000 1.045 106 D HN 0.468 nan 8.370 nan 0.000 0.495 107 H N 2.991 122.110 119.070 0.082 0.000 2.519 107 H HA 0.246 4.788 4.556 -0.023 0.000 0.289 107 H C 1.657 176.969 175.328 -0.027 0.000 1.040 107 H CA 0.440 56.508 56.048 0.033 0.000 1.165 107 H CB 0.609 30.385 29.762 0.022 0.000 1.462 107 H HN 0.737 nan 8.280 nan 0.000 0.555 108 G N 1.869 110.687 108.800 0.030 0.000 3.909 108 G HA2 -0.397 3.548 3.960 -0.024 0.000 0.218 108 G HA3 -0.397 3.548 3.960 -0.024 0.000 0.218 108 G C 1.213 176.073 174.900 -0.068 0.000 1.404 108 G CA 0.644 45.735 45.100 -0.014 0.000 0.905 108 G HN 0.526 nan 8.290 nan 0.000 0.589 109 D N 1.183 121.557 120.400 -0.042 0.000 2.367 109 D HA 0.244 4.869 4.640 -0.024 0.000 0.207 109 D C 0.912 177.159 176.300 -0.088 0.000 1.034 109 D CA 0.947 54.909 54.000 -0.063 0.000 0.861 109 D CB 0.272 41.049 40.800 -0.039 0.000 0.943 109 D HN 0.640 nan 8.370 nan 0.000 0.515 110 K N -1.091 119.266 120.400 -0.072 0.000 2.533 110 K HA 0.409 4.715 4.320 -0.024 0.000 0.272 110 K C -1.541 175.034 176.600 -0.042 0.000 0.985 110 K CA -0.774 55.490 56.287 -0.037 0.000 0.876 110 K CB 1.882 34.415 32.500 0.056 0.000 1.452 110 K HN -0.128 nan 8.250 nan 0.000 0.439 111 Y N 1.317 121.739 120.300 0.203 0.000 2.328 111 Y HA 0.190 4.726 4.550 -0.023 0.000 0.333 111 Y C -0.116 175.854 175.900 0.117 0.000 0.958 111 Y CA -0.720 57.466 58.100 0.142 0.000 1.167 111 Y CB 2.124 40.681 38.460 0.161 0.000 1.151 111 Y HN 0.410 nan 8.280 nan 0.000 0.470 112 Q N 3.655 123.608 119.800 0.255 0.000 2.296 112 Q HA 0.467 4.793 4.340 -0.024 0.000 0.257 112 Q C -1.566 174.563 176.000 0.214 0.000 0.942 112 Q CA -0.532 55.403 55.803 0.221 0.000 0.939 112 Q CB 1.022 29.912 28.738 0.253 0.000 1.198 112 Q HN 0.528 nan 8.270 nan 0.000 0.429 113 V N 5.002 124.972 119.914 0.094 0.000 2.398 113 V HA 0.397 4.502 4.120 -0.024 0.000 0.286 113 V C -0.451 175.700 176.094 0.096 0.000 1.026 113 V CA -0.673 61.676 62.300 0.081 0.000 0.868 113 V CB 1.687 33.505 31.823 -0.009 0.000 0.982 113 V HN 0.593 nan 8.190 nan 0.000 0.443 114 V N 5.871 125.862 119.914 0.128 0.000 2.487 114 V HA 0.478 4.584 4.120 -0.024 0.000 0.298 114 V C -0.297 175.823 176.094 0.044 0.000 1.028 114 V CA -0.575 61.785 62.300 0.100 0.000 0.860 114 V CB 1.941 33.866 31.823 0.170 0.000 0.991 114 V HN 0.595 nan 8.190 nan 0.000 0.427 115 I N 5.696 126.258 120.570 -0.013 0.000 2.291 115 I HA 0.414 4.570 4.170 -0.024 0.000 0.290 115 I C 0.810 176.858 176.117 -0.113 0.000 1.050 115 I CA 0.256 61.481 61.300 -0.124 0.000 1.245 115 I CB 0.140 37.942 38.000 -0.330 0.000 1.405 115 I HN 0.777 nan 8.210 nan 0.000 0.478 116 N N 5.466 124.125 118.700 -0.069 0.000 1.742 116 N HA -0.302 4.424 4.740 -0.024 0.000 0.162 116 N C 0.913 176.424 175.510 0.001 0.000 0.678 116 N CA 2.123 55.160 53.050 -0.023 0.000 1.210 116 N CB -0.434 38.052 38.487 -0.002 0.000 1.358 116 N HN 0.678 nan 8.380 nan 0.000 0.440 117 E N 1.189 121.395 120.200 0.010 0.000 2.460 117 E HA 0.094 4.429 4.350 -0.024 0.000 0.200 117 E C 0.319 176.934 176.600 0.025 0.000 1.011 117 E CA -0.038 56.379 56.400 0.028 0.000 0.912 117 E CB 0.540 30.257 29.700 0.029 0.000 0.953 117 E HN 0.272 nan 8.360 nan 0.000 0.494 118 K N 2.110 122.513 120.400 0.005 0.000 2.276 118 K HA 0.133 4.439 4.320 -0.024 0.000 0.285 118 K C -0.690 175.917 176.600 0.011 0.000 1.062 118 K CA -0.057 56.231 56.287 0.002 0.000 0.918 118 K CB 0.965 33.456 32.500 -0.015 0.000 1.055 118 K HN -0.240 nan 8.250 nan 0.000 0.477 119 T N 3.576 118.142 114.554 0.021 0.000 2.799 119 T HA -0.008 4.327 4.350 -0.024 0.000 0.296 119 T C 0.861 175.564 174.700 0.005 0.000 0.947 119 T CA -0.249 61.867 62.100 0.027 0.000 1.141 119 T CB 1.154 70.033 68.868 0.019 0.000 0.891 119 T HN 0.532 nan 8.240 nan 0.000 0.533 120 V N 5.221 125.134 119.914 -0.002 0.000 3.307 120 V HA 0.536 4.641 4.120 -0.024 0.000 0.253 120 V C 0.383 176.431 176.094 -0.076 0.000 1.149 120 V CA 0.655 62.950 62.300 -0.009 0.000 1.112 120 V CB -0.201 31.654 31.823 0.054 0.000 0.777 120 V HN 0.814 nan 8.190 nan 0.000 0.464 121 I N -0.581 119.903 120.570 -0.145 0.000 2.842 121 I HA 0.377 4.533 4.170 -0.024 0.000 0.296 121 I C -1.772 174.277 176.117 -0.114 0.000 1.538 121 I CA -0.632 60.547 61.300 -0.202 0.000 0.994 121 I CB 2.052 39.740 38.000 -0.519 0.000 1.372 121 I HN -0.097 nan 8.210 nan 0.000 0.478 122 Q N 5.576 125.346 119.800 -0.050 0.000 2.560 122 Q HA 0.214 4.539 4.340 -0.024 0.000 0.238 122 Q C -1.439 174.588 176.000 0.044 0.000 1.079 122 Q CA -0.373 55.444 55.803 0.023 0.000 0.866 122 Q CB 1.086 29.831 28.738 0.011 0.000 1.153 122 Q HN 0.527 nan 8.270 nan 0.000 0.530 123 Y N 1.910 122.171 120.300 -0.066 0.000 2.531 123 Y HA 0.078 4.614 4.550 -0.023 0.000 0.347 123 Y C -0.018 175.900 175.900 0.030 0.000 1.024 123 Y CA 0.117 58.199 58.100 -0.030 0.000 1.306 123 Y CB 0.718 39.168 38.460 -0.017 0.000 1.149 123 Y HN 0.207 nan 8.280 nan 0.000 0.527 124 T N 7.645 121.991 114.554 -0.346 0.000 2.799 124 T HA 0.107 4.442 4.350 -0.024 0.000 0.296 124 T C -0.102 174.299 174.700 -0.498 0.000 0.947 124 T CA -0.499 61.422 62.100 -0.298 0.000 1.141 124 T CB 0.018 68.756 68.868 -0.218 0.000 0.891 124 T HN 0.535 nan 8.240 nan 0.000 0.533 125 K N 3.246 123.512 120.400 -0.224 0.000 2.489 125 K HA -0.004 4.301 4.320 -0.024 0.000 0.278 125 K C 1.202 177.760 176.600 -0.070 0.000 1.000 125 K CA 0.230 56.475 56.287 -0.071 0.000 1.012 125 K CB 0.537 33.004 32.500 -0.054 0.000 0.903 125 K HN 0.669 nan 8.250 nan 0.000 0.485 126 Q N 1.306 121.139 119.800 0.056 0.000 2.378 126 Q HA 0.151 4.477 4.340 -0.024 0.000 0.216 126 Q C -0.022 176.037 176.000 0.097 0.000 0.892 126 Q CA 0.374 56.213 55.803 0.060 0.000 0.931 126 Q CB 0.666 29.474 28.738 0.117 0.000 1.086 126 Q HN 0.424 nan 8.270 nan 0.000 0.528 127 I N -0.514 120.142 120.570 0.142 0.000 2.802 127 I HA 0.295 4.451 4.170 -0.024 0.000 0.298 127 I C -0.491 175.697 176.117 0.118 0.000 1.176 127 I CA -0.607 60.769 61.300 0.126 0.000 1.025 127 I CB 2.000 40.095 38.000 0.159 0.000 1.243 127 I HN -0.189 nan 8.210 nan 0.000 0.424 128 S N 2.178 117.926 115.700 0.081 0.000 2.638 128 S HA 0.977 5.433 4.470 -0.024 0.000 0.298 128 S C -0.299 174.351 174.600 0.084 0.000 1.111 128 S CA 0.067 58.305 58.200 0.063 0.000 1.027 128 S CB 1.833 65.051 63.200 0.031 0.000 1.064 128 S HN 1.215 nan 8.310 nan 0.000 0.525 129 G N 1.763 110.614 108.800 0.085 0.000 2.352 129 G HA2 0.310 4.256 3.960 -0.024 0.000 0.305 129 G HA3 0.310 4.256 3.960 -0.024 0.000 0.305 129 G C -2.181 172.786 174.900 0.112 0.000 1.537 129 G CA -0.996 44.160 45.100 0.093 0.000 0.959 129 G HN 0.651 nan 8.290 nan 0.000 0.668 130 L N 0.906 122.185 121.223 0.093 0.000 2.417 130 L HA 0.538 4.864 4.340 -0.024 0.000 0.268 130 L C 1.294 178.229 176.870 0.108 0.000 1.158 130 L CA -0.001 54.896 54.840 0.095 0.000 0.819 130 L CB 1.067 43.169 42.059 0.070 0.000 1.112 130 L HN 0.567 nan 8.230 nan 0.000 0.458 131 T N 1.797 116.419 114.554 0.113 0.000 2.729 131 T HA 0.237 4.573 4.350 -0.024 0.000 0.296 131 T C 0.887 175.626 174.700 0.065 0.000 0.928 131 T CA -0.243 61.916 62.100 0.098 0.000 1.045 131 T CB 0.562 69.478 68.868 0.081 0.000 0.902 131 T HN 0.649 nan 8.240 nan 0.000 0.500 132 S N 1.908 117.648 115.700 0.066 0.000 2.540 132 S HA 0.315 4.771 4.470 -0.024 0.000 0.222 132 S C 0.642 175.252 174.600 0.017 0.000 1.008 132 S CA -0.448 57.774 58.200 0.036 0.000 0.939 132 S CB 0.492 63.714 63.200 0.036 0.000 0.865 132 S HN 0.615 nan 8.310 nan 0.000 0.499 133 S N 0.622 116.360 115.700 0.063 0.000 2.556 133 S HA 0.790 5.246 4.470 -0.024 0.000 0.271 133 S C -1.956 172.754 174.600 0.183 0.000 1.135 133 S CA -0.681 57.563 58.200 0.074 0.000 0.858 133 S CB 0.888 64.126 63.200 0.065 0.000 1.114 133 S HN 0.235 nan 8.310 nan 0.000 0.468 134 L N 2.482 123.799 121.223 0.157 0.000 2.393 134 L HA 0.812 5.138 4.340 -0.024 0.000 0.260 134 L C -0.695 176.360 176.870 0.309 0.000 1.002 134 L CA -0.767 54.217 54.840 0.240 0.000 0.818 134 L CB 2.444 44.595 42.059 0.154 0.000 1.369 134 L HN 0.801 nan 8.230 nan 0.000 0.412 135 S N 0.384 116.298 115.700 0.357 0.000 2.556 135 S HA 0.663 5.118 4.470 -0.024 0.000 0.271 135 S C -1.743 173.028 174.600 0.285 0.000 1.135 135 S CA -0.693 57.710 58.200 0.337 0.000 0.858 135 S CB 2.180 65.646 63.200 0.443 0.000 1.114 135 S HN 0.544 nan 8.310 nan 0.000 0.468 136 Y N 2.405 122.780 120.300 0.125 0.000 2.332 136 Y HA 0.692 5.227 4.550 -0.024 0.000 0.326 136 Y C -1.348 174.606 175.900 0.091 0.000 0.978 136 Y CA -1.270 56.869 58.100 0.064 0.000 1.205 136 Y CB 1.230 39.744 38.460 0.090 0.000 1.131 136 Y HN 0.872 nan 8.280 nan 0.000 0.462 137 N N 4.548 123.159 118.700 -0.149 0.000 2.407 137 N HA 0.832 5.557 4.740 -0.024 0.000 0.277 137 N C -1.542 173.785 175.510 -0.306 0.000 0.995 137 N CA 0.190 53.107 53.050 -0.221 0.000 0.903 137 N CB 1.567 40.066 38.487 0.021 0.000 1.218 137 N HN 0.961 nan 8.380 nan 0.000 0.487 138 A N 1.178 123.762 122.820 -0.394 0.000 2.490 138 A HA 0.578 4.883 4.320 -0.024 0.000 0.292 138 A C -0.628 176.836 177.584 -0.200 0.000 1.047 138 A CA -0.616 51.263 52.037 -0.264 0.000 0.632 138 A CB 0.199 19.044 19.000 -0.258 0.000 1.323 138 A HN 0.586 nan 8.150 nan 0.000 0.448 139 T N -2.303 112.186 114.554 -0.109 0.000 2.948 139 T HA 0.579 4.915 4.350 -0.024 0.000 0.285 139 T C 0.785 175.463 174.700 -0.036 0.000 1.019 139 T CA 0.379 62.439 62.100 -0.066 0.000 1.013 139 T CB 1.664 70.505 68.868 -0.045 0.000 1.117 139 T HN 0.764 nan 8.240 nan 0.000 0.533 140 E N -0.127 120.064 120.200 -0.014 0.000 2.106 140 E HA -0.159 4.176 4.350 -0.024 0.000 0.192 140 E C 1.683 178.283 176.600 0.001 0.000 0.984 140 E CA 0.902 57.308 56.400 0.009 0.000 0.806 140 E CB 0.073 29.781 29.700 0.012 0.000 0.750 140 E HN 0.645 nan 8.360 nan 0.000 0.458 141 E N -0.182 120.011 120.200 -0.011 0.000 2.077 141 E HA -0.137 4.199 4.350 -0.024 0.000 0.193 141 E C 1.935 178.520 176.600 -0.026 0.000 0.989 141 E CA 1.828 58.218 56.400 -0.016 0.000 0.800 141 E CB -0.273 29.417 29.700 -0.018 0.000 0.746 141 E HN 0.386 nan 8.360 nan 0.000 0.452 142 T N -2.611 111.922 114.554 -0.035 0.000 3.182 142 T HA 0.231 4.567 4.350 -0.024 0.000 0.277 142 T C 0.570 175.227 174.700 -0.072 0.000 1.013 142 T CA -0.307 61.762 62.100 -0.051 0.000 0.900 142 T CB 0.316 69.153 68.868 -0.052 0.000 1.098 142 T HN -0.082 nan 8.240 nan 0.000 0.543 143 S N 1.382 117.049 115.700 -0.054 0.000 2.580 143 S HA 0.404 4.860 4.470 -0.024 0.000 0.274 143 S C 1.411 175.932 174.600 -0.131 0.000 1.329 143 S CA -0.839 57.319 58.200 -0.069 0.000 1.036 143 S CB 0.089 63.322 63.200 0.054 0.000 0.919 143 S HN 0.529 nan 8.310 nan 0.000 0.515 144 I N 0.955 121.332 120.570 -0.321 0.000 3.428 144 I HA 0.312 4.468 4.170 -0.024 0.000 0.286 144 I C -0.520 175.439 176.117 -0.264 0.000 1.287 144 I CA 0.111 61.154 61.300 -0.427 0.000 1.396 144 I CB -0.108 37.433 38.000 -0.765 0.000 1.062 144 I HN 0.248 nan 8.210 nan 0.000 0.471 145 F N 1.471 121.331 119.950 -0.150 0.000 2.572 145 F HA 0.515 5.029 4.527 -0.021 0.000 0.342 145 F C 1.012 176.790 175.800 -0.037 0.000 1.064 145 F CA -2.164 55.749 58.000 -0.145 0.000 1.008 145 F CB 0.894 39.749 39.000 -0.242 0.000 1.303 145 F HN -0.089 nan 8.300 nan 0.000 0.492 146 S N -1.223 114.568 115.700 0.150 0.000 2.584 146 S HA 0.099 4.555 4.470 -0.024 0.000 0.270 146 S C 1.198 175.911 174.600 0.189 0.000 1.346 146 S CA 0.098 58.359 58.200 0.102 0.000 1.018 146 S CB 0.655 63.874 63.200 0.031 0.000 0.899 146 S HN 0.809 nan 8.310 nan 0.000 0.542 147 T N -1.020 113.637 114.554 0.172 0.000 2.849 147 T HA -0.054 4.281 4.350 -0.024 0.000 0.270 147 T C 0.551 175.428 174.700 0.294 0.000 1.066 147 T CA 0.861 63.094 62.100 0.222 0.000 1.130 147 T CB -0.534 68.407 68.868 0.122 0.000 0.864 147 T HN 0.457 nan 8.240 nan 0.000 0.481 148 V N 1.763 121.785 119.914 0.180 0.000 2.409 148 V HA 0.566 4.671 4.120 -0.024 0.000 0.291 148 V C -0.432 175.685 176.094 0.038 0.000 1.020 148 V CA -0.959 61.432 62.300 0.151 0.000 0.848 148 V CB 1.818 33.698 31.823 0.094 0.000 0.990 148 V HN 0.224 nan 8.190 nan 0.000 0.430 149 V N 4.528 124.432 119.914 -0.018 0.000 2.417 149 V HA 0.395 4.501 4.120 -0.024 0.000 0.291 149 V C 0.073 176.192 176.094 0.042 0.000 1.024 149 V CA -0.597 61.608 62.300 -0.157 0.000 0.861 149 V CB 1.814 33.286 31.823 -0.585 0.000 0.985 149 V HN 0.952 nan 8.190 nan 0.000 0.436 150 E N 3.690 123.940 120.200 0.082 0.000 2.227 150 E HA 0.656 4.991 4.350 -0.024 0.000 0.282 150 E C -0.486 176.248 176.600 0.224 0.000 1.015 150 E CA -0.509 55.971 56.400 0.134 0.000 0.823 150 E CB 1.430 31.165 29.700 0.059 0.000 1.081 150 E HN 0.813 nan 8.360 nan 0.000 0.396 151 A N 4.052 126.982 122.820 0.183 0.000 2.318 151 A HA 0.537 4.843 4.320 -0.024 0.000 0.324 151 A C -1.095 176.545 177.584 0.093 0.000 1.170 151 A CA -0.662 51.415 52.037 0.067 0.000 0.810 151 A CB 1.432 20.430 19.000 -0.005 0.000 1.198 151 A HN 0.419 nan 8.150 nan 0.000 0.484 152 V N 2.517 122.443 119.914 0.019 0.000 2.487 152 V HA 0.636 4.742 4.120 -0.024 0.000 0.298 152 V C 0.292 176.242 176.094 -0.241 0.000 1.028 152 V CA -0.225 62.021 62.300 -0.090 0.000 0.860 152 V CB 1.867 33.664 31.823 -0.042 0.000 0.991 152 V HN 1.083 nan 8.190 nan 0.000 0.427 153 T N 1.379 115.772 114.554 -0.267 0.000 2.888 153 T HA 0.737 5.073 4.350 -0.024 0.000 0.284 153 T C -1.116 173.333 174.700 -0.419 0.000 1.017 153 T CA -0.579 61.384 62.100 -0.228 0.000 1.022 153 T CB 1.346 70.195 68.868 -0.031 0.000 1.013 153 T HN 0.365 nan 8.240 nan 0.000 0.465 154 Y N 1.602 121.894 120.300 -0.013 0.000 2.376 154 Y HA 0.517 5.055 4.550 -0.020 0.000 0.326 154 Y C 0.945 176.854 175.900 0.015 0.000 0.970 154 Y CA -0.799 57.302 58.100 0.002 0.000 1.248 154 Y CB 1.662 40.119 38.460 -0.005 0.000 1.117 154 Y HN 1.019 nan 8.280 nan 0.000 0.476 155 T N -1.711 112.916 114.554 0.121 0.000 2.940 155 T HA 0.645 4.981 4.350 -0.024 0.000 0.288 155 T C 0.855 175.608 174.700 0.089 0.000 1.045 155 T CA -0.514 61.643 62.100 0.095 0.000 1.018 155 T CB 1.689 70.596 68.868 0.064 0.000 1.151 155 T HN 1.069 nan 8.240 nan 0.000 0.529 156 G N 0.208 109.054 108.800 0.077 0.000 2.160 156 G HA2 -0.219 3.727 3.960 -0.024 0.000 0.251 156 G HA3 -0.219 3.727 3.960 -0.024 0.000 0.251 156 G C 0.631 175.574 174.900 0.071 0.000 1.008 156 G CA 0.440 45.579 45.100 0.066 0.000 0.724 156 G HN 0.792 nan 8.290 nan 0.000 0.514 157 L N -0.572 120.702 121.223 0.086 0.000 2.109 157 L HA 0.270 4.596 4.340 -0.024 0.000 0.207 157 L C 2.393 179.306 176.870 0.072 0.000 1.086 157 L CA 1.082 55.973 54.840 0.085 0.000 0.760 157 L CB -0.813 41.309 42.059 0.106 0.000 0.910 157 L HN 0.529 nan 8.230 nan 0.000 0.437 158 A N 0.000 122.863 122.820 0.072 0.000 2.254 158 A HA 0.000 4.306 4.320 -0.024 0.000 0.244 158 A CA 0.000 52.073 52.037 0.060 0.000 0.836 158 A CB 0.000 19.038 19.000 0.063 0.000 0.831 158 A HN 0.000 nan 8.150 nan 0.000 0.486