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 3afk_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 EAVTYTGLAL EHHHHH 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 0.000 176.319 176.300 0.032 0.000 1.140 0 M CA 0.000 55.315 55.300 0.024 0.000 0.988 0 M CB 0.000 32.611 32.600 0.018 0.000 1.302 1 Q N 1.650 121.471 119.800 0.036 0.000 2.327 1 Q HA 0.787 5.101 4.340 -0.043 0.000 0.254 1 Q C 0.223 176.249 176.000 0.042 0.000 0.952 1 Q CA 0.702 56.536 55.803 0.052 0.000 0.884 1 Q CB 1.280 30.055 28.738 0.061 0.000 1.224 1 Q HN 0.910 nan 8.270 nan 0.000 0.422 2 G N -0.280 108.547 108.800 0.045 0.000 2.677 2 G HA2 0.607 4.541 3.960 -0.043 0.000 0.291 2 G HA3 0.607 4.541 3.960 -0.043 0.000 0.291 2 G C -1.655 173.228 174.900 -0.028 0.000 1.435 2 G CA -0.614 44.492 45.100 0.010 0.000 0.826 2 G HN 0.409 nan 8.290 nan 0.000 0.491 3 V N 1.392 121.252 119.914 -0.090 0.000 2.540 3 V HA 0.565 4.659 4.120 -0.043 0.000 0.302 3 V C -0.705 175.260 176.094 -0.214 0.000 1.035 3 V CA -1.075 61.093 62.300 -0.221 0.000 0.873 3 V CB 1.751 33.437 31.823 -0.229 0.000 0.992 3 V HN 0.682 nan 8.190 nan 0.000 0.428 4 N N 3.875 122.421 118.700 -0.255 0.000 2.238 4 N HA 0.667 5.381 4.740 -0.043 0.000 0.302 4 N C -1.337 173.918 175.510 -0.426 0.000 1.072 4 N CA -0.435 52.421 53.050 -0.324 0.000 0.792 4 N CB 2.991 41.355 38.487 -0.204 0.000 1.425 4 N HN 0.520 nan 8.380 nan 0.000 0.478 5 I N 2.338 122.553 120.570 -0.591 0.000 2.436 5 I HA 0.355 4.499 4.170 -0.043 0.000 0.289 5 I C -1.261 174.516 176.117 -0.567 0.000 1.010 5 I CA -0.691 60.352 61.300 -0.428 0.000 1.098 5 I CB 1.009 38.845 38.000 -0.274 0.000 1.266 5 I HN 0.348 nan 8.210 nan 0.000 0.434 6 Y N 4.267 124.532 120.300 -0.059 0.000 2.338 6 Y HA 0.382 4.916 4.550 -0.027 0.000 0.333 6 Y C -0.010 175.896 175.900 0.010 0.000 0.968 6 Y CA -1.041 57.047 58.100 -0.020 0.000 1.123 6 Y CB 1.179 39.634 38.460 -0.009 0.000 1.165 6 Y HN 0.439 nan 8.280 nan 0.000 0.452 7 N N 4.680 123.467 118.700 0.145 0.000 2.422 7 N HA 0.400 5.114 4.740 -0.043 0.000 0.264 7 N C -0.912 174.696 175.510 0.163 0.000 1.063 7 N CA -0.043 53.080 53.050 0.121 0.000 0.959 7 N CB 1.315 39.844 38.487 0.070 0.000 1.087 7 N HN 0.620 nan 8.380 nan 0.000 0.483 8 I N 1.472 122.159 120.570 0.195 0.000 2.382 8 I HA 0.163 4.308 4.170 -0.043 0.000 0.286 8 I C 0.226 176.523 176.117 0.300 0.000 1.002 8 I CA -0.523 60.922 61.300 0.241 0.000 1.135 8 I CB 1.377 39.559 38.000 0.304 0.000 1.288 8 I HN 0.182 nan 8.210 nan 0.000 0.448 9 S N 4.121 119.956 115.700 0.224 0.000 2.601 9 S HA 0.490 4.934 4.470 -0.043 0.000 0.271 9 S C 0.473 175.167 174.600 0.156 0.000 1.305 9 S CA -0.730 57.592 58.200 0.203 0.000 1.022 9 S CB 1.429 64.694 63.200 0.108 0.000 0.940 9 S HN 0.720 nan 8.310 nan 0.000 0.525 10 A N 1.364 124.195 122.820 0.018 0.000 2.546 10 A HA 0.470 4.765 4.320 -0.043 0.000 0.243 10 A C 1.444 178.896 177.584 -0.220 0.000 1.063 10 A CA 0.339 52.103 52.037 -0.454 0.000 0.757 10 A CB -1.135 17.590 19.000 -0.458 0.000 0.991 10 A HN 1.838 nan 8.150 nan 0.000 0.503 11 G N 1.615 110.282 108.800 -0.221 0.000 2.141 11 G HA2 -0.058 3.877 3.960 -0.043 0.000 0.231 11 G HA3 -0.058 3.877 3.960 -0.043 0.000 0.231 11 G C 0.380 175.272 174.900 -0.012 0.000 0.984 11 G CA 0.981 46.032 45.100 -0.082 0.000 0.660 11 G HN 2.350 nan 8.290 nan 0.000 0.525 12 T N -2.057 112.509 114.554 0.021 0.000 2.907 12 T HA 0.866 5.190 4.350 -0.043 0.000 0.290 12 T C -0.049 174.705 174.700 0.090 0.000 1.066 12 T CA 0.466 62.597 62.100 0.050 0.000 1.012 12 T CB 2.312 71.216 68.868 0.060 0.000 1.184 12 T HN 1.586 nan 8.240 nan 0.000 0.522 13 S N -0.321 115.412 115.700 0.056 0.000 2.671 13 S HA 0.858 5.303 4.470 -0.043 0.000 0.299 13 S C -1.034 173.585 174.600 0.031 0.000 1.116 13 S CA -0.805 57.428 58.200 0.055 0.000 0.912 13 S CB 1.667 64.836 63.200 -0.052 0.000 1.130 13 S HN 1.406 nan 8.310 nan 0.000 0.501 14 V N 0.638 120.559 119.914 0.012 0.000 2.888 14 V HA 0.510 4.605 4.120 -0.043 0.000 0.309 14 V C -1.917 174.120 176.094 -0.096 0.000 1.114 14 V CA -0.722 61.562 62.300 -0.026 0.000 0.940 14 V CB 2.128 33.936 31.823 -0.025 0.000 1.021 14 V HN 1.047 nan 8.190 nan 0.000 0.426 15 D N 5.511 125.869 120.400 -0.070 0.000 2.232 15 D HA 0.420 5.034 4.640 -0.043 0.000 0.242 15 D C -0.034 176.210 176.300 -0.094 0.000 1.093 15 D CA 0.069 54.026 54.000 -0.072 0.000 0.845 15 D CB 1.839 42.622 40.800 -0.027 0.000 1.124 15 D HN 0.474 nan 8.370 nan 0.000 0.467 16 L N 1.345 122.480 121.223 -0.147 0.000 2.439 16 L HA 0.205 4.519 4.340 -0.043 0.000 0.269 16 L C 1.618 178.543 176.870 0.092 0.000 1.179 16 L CA -0.430 54.340 54.840 -0.116 0.000 0.828 16 L CB 0.678 42.663 42.059 -0.123 0.000 1.106 16 L HN 0.440 nan 8.230 nan 0.000 0.467 17 A N 2.471 125.434 122.820 0.238 0.000 2.021 17 A HA 0.370 4.664 4.320 -0.043 0.000 0.216 17 A C 0.935 178.575 177.584 0.095 0.000 1.163 17 A CA 1.070 53.194 52.037 0.145 0.000 0.676 17 A CB -0.042 19.034 19.000 0.126 0.000 0.818 17 A HN 0.727 nan 8.150 nan 0.000 0.453 18 A N 0.672 123.556 122.820 0.108 0.000 2.353 18 A HA 0.648 4.942 4.320 -0.043 0.000 0.299 18 A C -2.950 174.672 177.584 0.064 0.000 1.089 18 A CA -1.708 50.371 52.037 0.071 0.000 0.736 18 A CB 0.972 20.009 19.000 0.062 0.000 1.195 18 A HN 0.143 nan 8.150 nan 0.000 0.447 19 P HA 0.233 nan 4.420 nan 0.000 0.272 19 P C -0.441 176.894 177.300 0.057 0.000 1.223 19 P CA -0.007 63.121 63.100 0.048 0.000 0.784 19 P CB 1.067 32.797 31.700 0.049 0.000 0.923 20 V N 2.442 122.393 119.914 0.061 0.000 2.383 20 V HA 0.308 4.402 4.120 -0.043 0.000 0.275 20 V C 0.958 177.111 176.094 0.098 0.000 1.036 20 V CA 0.327 62.674 62.300 0.078 0.000 0.889 20 V CB 0.836 32.703 31.823 0.073 0.000 0.985 20 V HN 0.756 nan 8.190 nan 0.000 0.459 21 T N 2.908 117.518 114.554 0.093 0.000 2.762 21 T HA 0.342 4.666 4.350 -0.043 0.000 0.272 21 T C 0.114 174.868 174.700 0.091 0.000 0.982 21 T CA -0.355 61.799 62.100 0.089 0.000 1.013 21 T CB 1.646 70.556 68.868 0.070 0.000 1.309 21 T HN 0.600 nan 8.240 nan 0.000 0.572 22 T N 1.559 116.156 114.554 0.073 0.000 2.822 22 T HA 0.403 4.728 4.350 -0.043 0.000 0.288 22 T C 1.283 176.043 174.700 0.101 0.000 0.991 22 T CA 1.223 63.369 62.100 0.076 0.000 1.176 22 T CB -0.216 68.686 68.868 0.056 0.000 0.951 22 T HN 1.196 nan 8.240 nan 0.000 0.526 23 G N 3.299 112.183 108.800 0.140 0.000 2.194 23 G HA2 -0.183 3.751 3.960 -0.043 0.000 0.236 23 G HA3 -0.183 3.751 3.960 -0.043 0.000 0.236 23 G C -0.114 174.884 174.900 0.163 0.000 0.987 23 G CA -0.283 44.914 45.100 0.161 0.000 0.635 23 G HN 0.649 nan 8.290 nan 0.000 0.520 24 D N 0.093 120.577 120.400 0.140 0.000 2.388 24 D HA 0.736 5.351 4.640 -0.043 0.000 0.254 24 D C 0.764 177.129 176.300 0.109 0.000 1.111 24 D CA 0.038 54.116 54.000 0.131 0.000 0.993 24 D CB 1.271 42.138 40.800 0.112 0.000 1.118 24 D HN 0.339 nan 8.370 nan 0.000 0.502 25 I N -0.246 120.378 120.570 0.089 0.000 2.730 25 I HA 0.408 4.552 4.170 -0.043 0.000 0.298 25 I C -0.913 175.212 176.117 0.014 0.000 1.089 25 I CA -0.998 60.280 61.300 -0.036 0.000 1.041 25 I CB 2.408 40.330 38.000 -0.129 0.000 1.235 25 I HN -0.103 nan 8.210 nan 0.000 0.423 26 V N 2.491 122.337 119.914 -0.113 0.000 2.623 26 V HA 0.553 4.647 4.120 -0.043 0.000 0.304 26 V C -0.407 175.533 176.094 -0.256 0.000 1.054 26 V CA -0.531 61.667 62.300 -0.170 0.000 0.882 26 V CB 1.958 33.656 31.823 -0.207 0.000 1.002 26 V HN 0.878 nan 8.190 nan 0.000 0.424 27 T N 1.026 115.418 114.554 -0.271 0.000 2.848 27 T HA 0.792 5.116 4.350 -0.043 0.000 0.285 27 T C -1.005 173.423 174.700 -0.455 0.000 0.995 27 T CA -0.452 61.454 62.100 -0.323 0.000 0.970 27 T CB 1.269 69.976 68.868 -0.268 0.000 0.976 27 T HN 0.166 nan 8.240 nan 0.000 0.441 28 F N 2.301 122.063 119.950 -0.313 0.000 2.415 28 F HA 0.649 5.152 4.527 -0.040 0.000 0.348 28 F C -0.406 175.107 175.800 -0.478 0.000 1.119 28 F CA -1.382 56.472 58.000 -0.242 0.000 1.069 28 F CB 1.101 39.985 39.000 -0.193 0.000 1.124 28 F HN 0.505 nan 8.300 nan 0.000 0.472 29 F N 1.486 121.400 119.950 -0.060 0.000 2.444 29 F HA 0.467 4.979 4.527 -0.026 0.000 0.342 29 F C 0.278 175.927 175.800 -0.251 0.000 1.121 29 F CA -0.715 57.199 58.000 -0.145 0.000 0.997 29 F CB 1.938 40.886 39.000 -0.088 0.000 1.130 29 F HN 0.321 nan 8.300 nan 0.000 0.454 30 S N 0.824 116.379 115.700 -0.242 0.000 2.472 30 S HA 0.379 4.824 4.470 -0.043 0.000 0.303 30 S C 0.510 175.046 174.600 -0.107 0.000 1.099 30 S CA -0.497 57.511 58.200 -0.320 0.000 1.077 30 S CB 1.039 63.762 63.200 -0.796 0.000 1.031 30 S HN 0.671 nan 8.310 nan 0.000 0.487 31 S N 2.835 118.509 115.700 -0.043 0.000 2.634 31 S HA 0.617 5.062 4.470 -0.043 0.000 0.221 31 S C 0.325 174.928 174.600 0.006 0.000 0.952 31 S CA -0.037 58.161 58.200 -0.003 0.000 0.930 31 S CB -0.225 62.978 63.200 0.006 0.000 0.780 31 S HN 1.073 nan 8.310 nan 0.000 0.498 32 A N 0.426 123.249 122.820 0.006 0.000 2.610 32 A HA 0.775 5.069 4.320 -0.043 0.000 0.291 32 A C -1.919 175.693 177.584 0.048 0.000 1.086 32 A CA -0.784 51.269 52.037 0.026 0.000 0.677 32 A CB 1.283 20.304 19.000 0.036 0.000 1.278 32 A HN 0.607 nan 8.150 nan 0.000 0.414 33 L N 1.075 122.304 121.223 0.011 0.000 2.491 33 L HA 0.544 4.858 4.340 -0.043 0.000 0.267 33 L C -1.524 175.287 176.870 -0.099 0.000 0.971 33 L CA -0.202 54.608 54.840 -0.050 0.000 0.857 33 L CB 1.349 43.355 42.059 -0.088 0.000 1.226 33 L HN 0.660 nan 8.230 nan 0.000 0.408 34 N N 5.965 124.582 118.700 -0.139 0.000 2.800 34 N HA 0.351 5.065 4.740 -0.043 0.000 0.240 34 N C 0.361 175.762 175.510 -0.182 0.000 1.096 34 N CA -0.385 52.590 53.050 -0.126 0.000 0.877 34 N CB 1.060 39.494 38.487 -0.088 0.000 1.138 34 N HN 0.571 nan 8.380 nan 0.000 0.509 35 L N 0.378 121.497 121.223 -0.174 0.000 2.627 35 L HA 0.148 4.462 4.340 -0.043 0.000 0.233 35 L C 0.639 177.447 176.870 -0.103 0.000 1.144 35 L CA 0.430 55.168 54.840 -0.169 0.000 0.892 35 L CB -0.058 41.911 42.059 -0.150 0.000 1.039 35 L HN 0.529 nan 8.230 nan 0.000 0.442 36 N N -0.087 118.562 118.700 -0.085 0.000 2.433 36 N HA 0.200 4.914 4.740 -0.043 0.000 0.270 36 N C 1.134 176.609 175.510 -0.057 0.000 1.354 36 N CA 0.174 53.189 53.050 -0.058 0.000 0.889 36 N CB 1.312 39.773 38.487 -0.042 0.000 1.285 36 N HN 0.087 nan 8.380 nan 0.000 0.503 37 A N 0.522 123.298 122.820 -0.073 0.000 2.209 37 A HA 0.399 4.693 4.320 -0.043 0.000 0.212 37 A C 1.233 178.785 177.584 -0.053 0.000 1.158 37 A CA 0.875 52.873 52.037 -0.065 0.000 0.742 37 A CB -0.201 18.748 19.000 -0.085 0.000 0.790 37 A HN 0.400 nan 8.150 nan 0.000 0.472 38 G N -2.242 106.528 108.800 -0.050 0.000 2.655 38 G HA2 0.394 4.328 3.960 -0.043 0.000 0.680 38 G HA3 0.394 4.328 3.960 -0.043 0.000 0.680 38 G C 0.018 174.892 174.900 -0.043 0.000 1.302 38 G CA -0.464 44.612 45.100 -0.040 0.000 0.872 38 G HN 1.599 nan 8.290 nan 0.000 0.540 39 A N -0.016 122.783 122.820 -0.036 0.000 2.445 39 A HA 0.720 5.014 4.320 -0.043 0.000 0.242 39 A C 1.428 178.988 177.584 -0.040 0.000 1.075 39 A CA 1.426 53.441 52.037 -0.036 0.000 0.777 39 A CB 0.192 19.174 19.000 -0.030 0.000 1.013 39 A HN 2.433 nan 8.150 nan 0.000 0.493 40 G N 0.285 109.059 108.800 -0.043 0.000 2.553 40 G HA2 0.392 4.327 3.960 -0.043 0.000 0.278 40 G HA3 0.392 4.327 3.960 -0.043 0.000 0.278 40 G C 0.120 174.996 174.900 -0.038 0.000 1.349 40 G CA 0.117 45.190 45.100 -0.045 0.000 1.037 40 G HN 1.113 nan 8.290 nan 0.000 0.508 41 N N -0.192 118.486 118.700 -0.037 0.000 2.646 41 N HA 0.176 4.890 4.740 -0.043 0.000 0.303 41 N C -1.504 173.989 175.510 -0.029 0.000 1.921 41 N CA -0.921 52.111 53.050 -0.029 0.000 0.872 41 N CB 1.118 39.591 38.487 -0.023 0.000 1.327 41 N HN 0.351 nan 8.380 nan 0.000 0.492 42 P HA 0.112 nan 4.420 nan 0.000 0.235 42 P C -0.566 176.698 177.300 -0.060 0.000 1.177 42 P CA 0.162 63.230 63.100 -0.052 0.000 0.785 42 P CB 0.463 32.124 31.700 -0.064 0.000 0.885 43 N N 0.612 119.277 118.700 -0.059 0.000 2.529 43 N HA 0.098 4.813 4.740 -0.043 0.000 0.278 43 N C 0.534 176.015 175.510 -0.048 0.000 1.146 43 N CA -0.405 52.609 53.050 -0.061 0.000 0.980 43 N CB 0.551 39.003 38.487 -0.058 0.000 1.124 43 N HN -0.066 nan 8.380 nan 0.000 0.458 44 N N -0.315 118.355 118.700 -0.049 0.000 2.305 44 N HA 0.045 4.759 4.740 -0.043 0.000 0.179 44 N C -0.574 174.893 175.510 -0.072 0.000 1.019 44 N CA 0.819 53.828 53.050 -0.069 0.000 0.869 44 N CB 0.584 39.012 38.487 -0.100 0.000 1.000 44 N HN 0.409 nan 8.380 nan 0.000 0.431 45 T N -0.616 113.913 114.554 -0.041 0.000 2.956 45 T HA 0.508 4.833 4.350 -0.043 0.000 0.312 45 T C -1.034 173.727 174.700 0.101 0.000 1.151 45 T CA -0.882 61.221 62.100 0.005 0.000 1.024 45 T CB 1.942 70.686 68.868 -0.206 0.000 1.140 45 T HN 0.143 nan 8.240 nan 0.000 0.473 46 T N 0.804 115.422 114.554 0.107 0.000 2.912 46 T HA 0.815 5.139 4.350 -0.043 0.000 0.299 46 T C -1.157 173.593 174.700 0.083 0.000 1.052 46 T CA -0.884 61.223 62.100 0.012 0.000 0.996 46 T CB 0.966 69.836 68.868 0.004 0.000 1.070 46 T HN 0.431 nan 8.240 nan 0.000 0.465 47 L N 2.788 123.961 121.223 -0.083 0.000 2.385 47 L HA 0.624 4.938 4.340 -0.043 0.000 0.273 47 L C -0.528 176.249 176.870 -0.155 0.000 0.990 47 L CA -1.015 53.701 54.840 -0.207 0.000 0.821 47 L CB 1.919 43.620 42.059 -0.598 0.000 1.279 47 L HN 0.698 nan 8.230 nan 0.000 0.412 48 N N 3.352 122.023 118.700 -0.048 0.000 2.229 48 N HA 0.627 5.341 4.740 -0.043 0.000 0.298 48 N C -1.483 173.916 175.510 -0.185 0.000 1.114 48 N CA -0.614 52.348 53.050 -0.148 0.000 0.776 48 N CB 3.079 41.399 38.487 -0.278 0.000 1.501 48 N HN 0.227 nan 8.380 nan 0.000 0.474 49 L N 2.129 123.153 121.223 -0.333 0.000 2.319 49 L HA 0.531 4.845 4.340 -0.043 0.000 0.281 49 L C -0.906 175.756 176.870 -0.345 0.000 1.005 49 L CA -0.278 54.445 54.840 -0.195 0.000 0.828 49 L CB 0.574 42.534 42.059 -0.165 0.000 1.227 49 L HN 0.418 nan 8.230 nan 0.000 0.415 50 F N 1.585 121.515 119.950 -0.034 0.000 2.458 50 F HA 0.810 5.310 4.527 -0.044 0.000 0.330 50 F C 0.729 176.519 175.800 -0.016 0.000 1.082 50 F CA -0.689 57.268 58.000 -0.071 0.000 0.995 50 F CB 1.512 40.420 39.000 -0.153 0.000 1.170 50 F HN 0.513 nan 8.300 nan 0.000 0.478 51 A N 1.241 124.178 122.820 0.194 0.000 2.242 51 A HA 0.411 4.705 4.320 -0.043 0.000 0.304 51 A C 1.238 178.884 177.584 0.104 0.000 1.100 51 A CA -0.321 51.796 52.037 0.133 0.000 0.860 51 A CB 0.549 19.620 19.000 0.118 0.000 1.168 51 A HN 0.829 nan 8.150 nan 0.000 0.503 52 E N 0.627 120.868 120.200 0.070 0.000 2.058 52 E HA -0.252 4.072 4.350 -0.043 0.000 0.194 52 E C 1.457 178.074 176.600 0.028 0.000 0.997 52 E CA 2.415 58.839 56.400 0.039 0.000 0.801 52 E CB -0.375 29.345 29.700 0.033 0.000 0.746 52 E HN 0.808 nan 8.360 nan 0.000 0.450 53 N N -0.788 117.935 118.700 0.039 0.000 2.585 53 N HA -0.025 4.689 4.740 -0.043 0.000 0.188 53 N C 1.252 176.779 175.510 0.028 0.000 1.102 53 N CA 1.256 54.325 53.050 0.030 0.000 0.920 53 N CB -0.115 38.395 38.487 0.038 0.000 0.963 53 N HN 0.317 nan 8.380 nan 0.000 0.447 54 G N -2.013 106.813 108.800 0.042 0.000 2.176 54 G HA2 -0.162 3.772 3.960 -0.043 0.000 0.232 54 G HA3 -0.162 3.772 3.960 -0.043 0.000 0.232 54 G C 0.223 175.207 174.900 0.140 0.000 0.986 54 G CA 0.018 45.137 45.100 0.031 0.000 0.643 54 G HN 0.796 nan 8.290 nan 0.000 0.522 55 A N -0.189 122.719 122.820 0.148 0.000 2.445 55 A HA 0.572 4.866 4.320 -0.043 0.000 0.242 55 A C 0.004 177.700 177.584 0.187 0.000 1.075 55 A CA 0.030 52.173 52.037 0.177 0.000 0.777 55 A CB 0.126 19.204 19.000 0.131 0.000 1.013 55 A HN 0.694 nan 8.150 nan 0.000 0.493 56 Y N 2.901 123.216 120.300 0.025 0.000 2.613 56 Y HA 0.168 4.693 4.550 -0.042 0.000 0.354 56 Y C 0.909 176.793 175.900 -0.026 0.000 1.063 56 Y CA -0.406 57.614 58.100 -0.134 0.000 1.384 56 Y CB 0.368 38.737 38.460 -0.150 0.000 1.199 56 Y HN 0.594 nan 8.280 nan 0.000 0.517 57 L N 2.722 123.994 121.223 0.082 0.000 2.027 57 L HA -0.085 4.229 4.340 -0.043 0.000 0.206 57 L C 0.161 177.140 176.870 0.183 0.000 1.074 57 L CA 1.121 56.079 54.840 0.197 0.000 0.745 57 L CB -0.465 41.733 42.059 0.231 0.000 0.898 57 L HN 0.462 nan 8.230 nan 0.000 0.433 58 L N -1.490 119.704 121.223 -0.048 0.000 2.438 58 L HA 0.417 4.731 4.340 -0.043 0.000 0.270 58 L C -1.277 175.557 176.870 -0.061 0.000 0.972 58 L CA -0.537 54.201 54.840 -0.170 0.000 0.831 58 L CB 1.389 43.106 42.059 -0.571 0.000 1.273 58 L HN 0.165 nan 8.230 nan 0.000 0.405 59 H N 5.144 124.164 119.070 -0.084 0.000 2.587 59 H HA 0.655 5.185 4.556 -0.043 0.000 0.325 59 H C -1.353 173.840 175.328 -0.226 0.000 1.012 59 H CA -0.448 55.573 56.048 -0.046 0.000 1.213 59 H CB 0.941 30.787 29.762 0.141 0.000 1.431 59 H HN 0.597 nan 8.280 nan 0.000 0.492 60 I N 4.892 125.102 120.570 -0.600 0.000 2.354 60 I HA 0.517 4.661 4.170 -0.043 0.000 0.286 60 I C -0.369 175.217 176.117 -0.885 0.000 1.007 60 I CA -0.713 60.128 61.300 -0.765 0.000 1.167 60 I CB 1.370 39.074 38.000 -0.492 0.000 1.320 60 I HN 0.687 nan 8.210 nan 0.000 0.458 61 A N 6.896 129.107 122.820 -1.015 0.000 2.331 61 A HA 0.819 5.113 4.320 -0.043 0.000 0.320 61 A C -1.109 176.070 177.584 -0.675 0.000 1.138 61 A CA -0.338 51.277 52.037 -0.703 0.000 0.790 61 A CB 0.603 19.253 19.000 -0.584 0.000 1.206 61 A HN 0.513 nan 8.150 nan 0.000 0.470 62 F N 1.431 121.186 119.950 -0.324 0.000 2.427 62 F HA 0.585 5.087 4.527 -0.042 0.000 0.346 62 F C 0.844 176.522 175.800 -0.204 0.000 1.120 62 F CA -0.182 57.667 58.000 -0.252 0.000 1.033 62 F CB 1.883 40.728 39.000 -0.257 0.000 1.126 62 F HN 0.492 nan 8.300 nan 0.000 0.462 63 R N 4.530 125.022 120.500 -0.014 0.000 2.422 63 R HA 0.377 4.691 4.340 -0.043 0.000 0.307 63 R C 0.380 176.668 176.300 -0.021 0.000 1.004 63 R CA -0.466 55.611 56.100 -0.039 0.000 0.882 63 R CB 1.510 31.766 30.300 -0.075 0.000 1.164 63 R HN 0.757 nan 8.270 nan 0.000 0.489 64 L N 2.054 123.261 121.223 -0.027 0.000 2.056 64 L HA -0.233 4.081 4.340 -0.043 0.000 0.207 64 L C 2.660 179.515 176.870 -0.024 0.000 1.078 64 L CA 1.210 56.033 54.840 -0.028 0.000 0.749 64 L CB -0.279 41.750 42.059 -0.050 0.000 0.901 64 L HN 0.624 nan 8.230 nan 0.000 0.433 65 Q N 0.636 120.418 119.800 -0.030 0.000 2.291 65 Q HA -0.216 4.099 4.340 -0.043 0.000 0.205 65 Q C 1.180 177.166 176.000 -0.023 0.000 0.970 65 Q CA 1.595 57.383 55.803 -0.026 0.000 0.876 65 Q CB -0.238 28.483 28.738 -0.028 0.000 0.935 65 Q HN 0.604 nan 8.270 nan 0.000 0.455 66 E N 0.437 120.620 120.200 -0.027 0.000 2.476 66 E HA 0.026 4.351 4.350 -0.043 0.000 0.199 66 E C -0.330 176.259 176.600 -0.018 0.000 1.021 66 E CA -0.047 56.337 56.400 -0.027 0.000 0.907 66 E CB 0.131 29.807 29.700 -0.040 0.000 0.974 66 E HN 0.349 nan 8.360 nan 0.000 0.489 67 N N 1.048 119.742 118.700 -0.011 0.000 2.696 67 N HA -0.178 4.536 4.740 -0.043 0.000 0.256 67 N C -1.498 174.015 175.510 0.005 0.000 1.031 67 N CA 0.555 53.609 53.050 0.006 0.000 0.730 67 N CB -0.904 37.589 38.487 0.011 0.000 0.894 67 N HN 0.114 nan 8.380 nan 0.000 0.544 68 V N 0.967 120.872 119.914 -0.015 0.000 3.178 68 V HA 0.677 4.771 4.120 -0.043 0.000 0.302 68 V C -0.888 175.134 176.094 -0.121 0.000 1.262 68 V CA -0.951 61.324 62.300 -0.042 0.000 1.030 68 V CB 2.017 33.808 31.823 -0.054 0.000 1.074 68 V HN 0.188 nan 8.190 nan 0.000 0.438 69 I N 5.490 125.944 120.570 -0.194 0.000 2.406 69 I HA 0.501 4.645 4.170 -0.043 0.000 0.290 69 I C -0.814 174.941 176.117 -0.603 0.000 0.999 69 I CA -0.668 60.324 61.300 -0.512 0.000 1.124 69 I CB 1.750 39.429 38.000 -0.535 0.000 1.289 69 I HN 0.348 nan 8.210 nan 0.000 0.441 70 I N 6.009 126.111 120.570 -0.782 0.000 2.437 70 I HA 0.435 4.580 4.170 -0.043 0.000 0.298 70 I C -0.588 174.965 176.117 -0.939 0.000 0.984 70 I CA -0.632 60.303 61.300 -0.608 0.000 1.214 70 I CB 1.219 38.977 38.000 -0.402 0.000 1.365 70 I HN 0.320 nan 8.210 nan 0.000 0.469 71 F N 4.502 124.345 119.950 -0.179 0.000 2.536 71 F HA 0.510 5.010 4.527 -0.044 0.000 0.322 71 F C 0.254 176.036 175.800 -0.030 0.000 1.144 71 F CA -0.536 57.326 58.000 -0.230 0.000 0.924 71 F CB 1.607 40.449 39.000 -0.263 0.000 1.181 71 F HN 0.403 nan 8.300 nan 0.000 0.438 72 N N 0.346 119.129 118.700 0.139 0.000 3.039 72 N HA 0.653 5.368 4.740 -0.043 0.000 0.257 72 N C -1.609 174.169 175.510 0.446 0.000 1.497 72 N CA -0.565 52.697 53.050 0.352 0.000 0.861 72 N CB 2.418 41.062 38.487 0.261 0.000 1.479 72 N HN 0.457 nan 8.380 nan 0.000 0.547 73 S N -0.650 115.357 115.700 0.512 0.000 2.618 73 S HA 0.878 5.323 4.470 -0.043 0.000 0.277 73 S C -1.251 173.457 174.600 0.180 0.000 1.138 73 S CA -0.795 57.636 58.200 0.385 0.000 0.844 73 S CB 2.610 66.030 63.200 0.365 0.000 1.127 73 S HN 0.781 nan 8.310 nan 0.000 0.474 74 R N 0.022 120.502 120.500 -0.033 0.000 2.825 74 R HA 0.336 4.651 4.340 -0.043 0.000 0.274 74 R C -2.039 174.192 176.300 -0.116 0.000 1.026 74 R CA -0.926 55.016 56.100 -0.263 0.000 0.867 74 R CB 0.442 30.175 30.300 -0.944 0.000 1.268 74 R HN 0.428 nan 8.270 nan 0.000 0.491 75 Q N 1.227 120.961 119.800 -0.110 0.000 2.306 75 Q HA 0.239 4.553 4.340 -0.043 0.000 0.241 75 Q C -1.908 174.073 176.000 -0.032 0.000 0.948 75 Q CA -2.152 53.640 55.803 -0.017 0.000 0.886 75 Q CB 1.232 29.957 28.738 -0.021 0.000 1.227 75 Q HN 0.452 nan 8.270 nan 0.000 0.457 76 P HA -0.142 nan 4.420 nan 0.000 0.217 76 P C 0.002 177.302 177.300 0.001 0.000 1.148 76 P CA 1.478 64.634 63.100 0.093 0.000 0.828 76 P CB 0.362 32.108 31.700 0.078 0.000 0.783 77 D N -1.586 118.798 120.400 -0.027 0.000 2.440 77 D HA 0.183 4.798 4.640 -0.043 0.000 0.216 77 D C 1.052 177.312 176.300 -0.067 0.000 1.150 77 D CA 0.169 54.145 54.000 -0.040 0.000 0.832 77 D CB 0.830 41.618 40.800 -0.020 0.000 0.992 77 D HN 0.137 nan 8.370 nan 0.000 0.502 78 G N 1.806 110.541 108.800 -0.110 0.000 2.667 78 G HA2 0.517 4.451 3.960 -0.043 0.000 0.310 78 G HA3 0.517 4.451 3.960 -0.043 0.000 0.310 78 G C -2.633 172.146 174.900 -0.203 0.000 1.259 78 G CA -1.053 43.975 45.100 -0.121 0.000 1.019 78 G HN -0.182 nan 8.290 nan 0.000 0.496 79 P HA 0.183 nan 4.420 nan 0.000 0.276 79 P C -0.848 176.343 177.300 -0.181 0.000 1.244 79 P CA -0.556 62.465 63.100 -0.132 0.000 0.801 79 P CB 1.149 32.834 31.700 -0.027 0.000 1.006 80 W N 0.899 122.152 121.300 -0.079 0.000 2.181 80 W HA 0.069 4.703 4.660 -0.044 0.000 0.335 80 W C 0.706 177.205 176.519 -0.032 0.000 1.310 80 W CA -0.365 56.925 57.345 -0.093 0.000 1.226 80 W CB -0.010 29.378 29.460 -0.120 0.000 1.155 80 W HN 0.214 nan 8.180 nan 0.000 0.565 81 L N 2.097 123.477 121.223 0.262 0.000 2.946 81 L HA 0.277 4.591 4.340 -0.043 0.000 0.189 81 L C 0.177 177.158 176.870 0.184 0.000 1.249 81 L CA -0.755 54.192 54.840 0.179 0.000 1.098 81 L CB -0.850 41.304 42.059 0.159 0.000 2.064 81 L HN 0.038 nan 8.230 nan 0.000 0.522 82 V N 0.711 120.713 119.914 0.145 0.000 2.421 82 V HA 0.050 4.144 4.120 -0.043 0.000 0.271 82 V C 0.443 176.632 176.094 0.158 0.000 1.031 82 V CA -0.396 61.976 62.300 0.120 0.000 1.032 82 V CB -0.444 31.425 31.823 0.077 0.000 1.009 82 V HN 0.479 nan 8.190 nan 0.000 0.477 83 E N 3.926 124.203 120.200 0.128 0.000 2.384 83 E HA 0.140 4.465 4.350 -0.043 0.000 0.266 83 E C -0.308 176.378 176.600 0.143 0.000 1.012 83 E CA -0.284 56.191 56.400 0.125 0.000 0.901 83 E CB 0.608 30.332 29.700 0.040 0.000 0.967 83 E HN 0.544 nan 8.360 nan 0.000 0.435 84 Q N 2.718 122.652 119.800 0.224 0.000 2.312 84 Q HA 0.426 4.740 4.340 -0.043 0.000 0.263 84 Q C -0.501 175.642 176.000 0.239 0.000 0.995 84 Q CA -0.316 55.633 55.803 0.243 0.000 0.853 84 Q CB 1.928 30.884 28.738 0.364 0.000 1.300 84 Q HN 0.420 nan 8.270 nan 0.000 0.448 85 R N 0.475 121.076 120.500 0.167 0.000 2.750 85 R HA 0.757 5.071 4.340 -0.043 0.000 0.281 85 R C -0.982 175.401 176.300 0.139 0.000 0.972 85 R CA -0.887 55.285 56.100 0.121 0.000 0.912 85 R CB 2.032 32.354 30.300 0.037 0.000 1.187 85 R HN 0.258 nan 8.270 nan 0.000 0.464 86 V N 1.718 121.713 119.914 0.135 0.000 2.482 86 V HA 0.246 4.341 4.120 -0.043 0.000 0.295 86 V C -0.193 175.939 176.094 0.064 0.000 1.026 86 V CA -0.710 61.663 62.300 0.123 0.000 0.856 86 V CB 1.892 33.841 31.823 0.209 0.000 1.001 86 V HN 0.788 nan 8.190 nan 0.000 0.424 87 S N 2.732 118.461 115.700 0.049 0.000 2.632 87 S HA 0.436 4.880 4.470 -0.043 0.000 0.267 87 S C 0.006 174.637 174.600 0.051 0.000 1.276 87 S CA -0.128 58.095 58.200 0.037 0.000 0.998 87 S CB 0.449 63.666 63.200 0.028 0.000 0.953 87 S HN 0.990 nan 8.310 nan 0.000 0.547 88 D N 0.276 120.707 120.400 0.052 0.000 3.916 88 D HA -0.119 4.496 4.640 -0.043 0.000 0.250 88 D C 0.591 176.958 176.300 0.112 0.000 1.058 88 D CA 0.122 54.164 54.000 0.069 0.000 1.130 88 D CB -0.985 39.851 40.800 0.061 0.000 0.913 88 D HN 0.209 nan 8.370 nan 0.000 0.418 89 V N 2.634 122.629 119.914 0.135 0.000 2.295 89 V HA -0.240 3.855 4.120 -0.043 0.000 0.246 89 V C 2.760 179.054 176.094 0.332 0.000 1.049 89 V CA 2.540 64.989 62.300 0.248 0.000 1.024 89 V CB -0.713 31.241 31.823 0.218 0.000 0.648 89 V HN 0.676 nan 8.190 nan 0.000 0.447 90 A N 0.563 123.505 122.820 0.204 0.000 1.940 90 A HA -0.298 3.996 4.320 -0.043 0.000 0.219 90 A C 2.203 179.914 177.584 0.212 0.000 1.176 90 A CA 2.114 54.269 52.037 0.197 0.000 0.631 90 A CB -0.866 18.192 19.000 0.097 0.000 0.814 90 A HN 0.599 nan 8.150 nan 0.000 0.446 91 N N -0.415 118.375 118.700 0.150 0.000 2.223 91 N HA -0.177 4.537 4.740 -0.043 0.000 0.185 91 N C 1.501 177.072 175.510 0.103 0.000 1.016 91 N CA 1.479 54.595 53.050 0.110 0.000 0.863 91 N CB -0.167 38.365 38.487 0.076 0.000 0.983 91 N HN 0.491 nan 8.380 nan 0.000 0.429 92 Q N -0.609 119.259 119.800 0.113 0.000 2.230 92 Q HA -0.024 4.290 4.340 -0.043 0.000 0.202 92 Q C 1.249 177.174 176.000 -0.125 0.000 0.963 92 Q CA 0.860 56.649 55.803 -0.023 0.000 0.866 92 Q CB -0.392 28.296 28.738 -0.082 0.000 0.931 92 Q HN 0.475 nan 8.270 nan 0.000 0.452 93 F N 0.690 120.695 119.950 0.092 0.000 2.727 93 F HA 0.321 4.822 4.527 -0.044 0.000 0.302 93 F C 1.093 176.928 175.800 0.058 0.000 1.097 93 F CA -0.414 57.635 58.000 0.081 0.000 1.330 93 F CB -0.111 38.936 39.000 0.078 0.000 1.084 93 F HN -0.179 nan 8.300 nan 0.000 0.578 94 A N 0.418 123.356 122.820 0.197 0.000 2.587 94 A HA 0.351 4.645 4.320 -0.043 0.000 0.235 94 A C 1.579 179.222 177.584 0.099 0.000 1.044 94 A CA 1.125 53.239 52.037 0.128 0.000 0.754 94 A CB -0.719 18.336 19.000 0.091 0.000 0.968 94 A HN 0.923 nan 8.150 nan 0.000 0.509 95 G N 0.952 109.803 108.800 0.085 0.000 2.313 95 G HA2 -0.183 3.752 3.960 -0.043 0.000 0.215 95 G HA3 -0.183 3.752 3.960 -0.043 0.000 0.215 95 G C 0.095 175.039 174.900 0.072 0.000 1.023 95 G CA 0.149 45.289 45.100 0.068 0.000 0.626 95 G HN 1.031 nan 8.290 nan 0.000 0.503 96 I N 1.838 122.466 120.570 0.096 0.000 2.466 96 I HA 0.471 4.615 4.170 -0.043 0.000 0.289 96 I C -1.327 174.850 176.117 0.100 0.000 1.026 96 I CA -0.867 60.489 61.300 0.094 0.000 1.078 96 I CB 2.054 40.116 38.000 0.104 0.000 1.249 96 I HN -0.037 nan 8.210 nan 0.000 0.429 97 D N 3.759 124.200 120.400 0.068 0.000 2.350 97 D HA 0.446 5.060 4.640 -0.043 0.000 0.238 97 D C 0.816 177.140 176.300 0.039 0.000 0.989 97 D CA 0.106 54.135 54.000 0.049 0.000 0.921 97 D CB 2.235 43.055 40.800 0.034 0.000 1.297 97 D HN 0.843 nan 8.370 nan 0.000 0.490 98 G N 1.124 109.938 108.800 0.023 0.000 2.168 98 G HA2 -0.281 3.653 3.960 -0.043 0.000 0.263 98 G HA3 -0.281 3.653 3.960 -0.043 0.000 0.263 98 G C 0.227 175.142 174.900 0.024 0.000 0.977 98 G CA 1.381 46.492 45.100 0.018 0.000 0.659 98 G HN 0.743 nan 8.290 nan 0.000 0.533 99 K N -2.493 117.929 120.400 0.037 0.000 2.735 99 K HA 0.804 5.099 4.320 -0.043 0.000 0.295 99 K C -0.818 175.821 176.600 0.065 0.000 1.052 99 K CA -0.516 55.791 56.287 0.033 0.000 0.853 99 K CB 0.690 33.215 32.500 0.043 0.000 1.535 99 K HN 1.749 nan 8.250 nan 0.000 0.383 100 A N 0.790 123.621 122.820 0.019 0.000 2.583 100 A HA 0.647 4.942 4.320 -0.043 0.000 0.292 100 A C -1.662 175.855 177.584 -0.112 0.000 1.045 100 A CA -0.848 51.233 52.037 0.073 0.000 0.672 100 A CB 1.464 20.671 19.000 0.344 0.000 1.283 100 A HN 0.924 nan 8.150 nan 0.000 0.419 101 M N 0.171 119.706 119.600 -0.108 0.000 2.446 101 M HA 0.838 5.292 4.480 -0.043 0.000 0.294 101 M C -1.811 174.371 176.300 -0.195 0.000 1.158 101 M CA -0.862 54.244 55.300 -0.322 0.000 0.899 101 M CB 2.152 34.453 32.600 -0.497 0.000 1.687 101 M HN 0.387 nan 8.290 nan 0.000 0.455 102 V N 1.894 121.704 119.914 -0.173 0.000 2.407 102 V HA 0.553 4.647 4.120 -0.043 0.000 0.291 102 V C -0.430 175.668 176.094 0.006 0.000 1.018 102 V CA -0.282 62.028 62.300 0.016 0.000 0.842 102 V CB 1.888 33.822 31.823 0.186 0.000 0.996 102 V HN 1.023 nan 8.190 nan 0.000 0.426 103 T N 4.340 118.871 114.554 -0.038 0.000 2.823 103 T HA 0.657 4.981 4.350 -0.043 0.000 0.279 103 T C -0.456 174.194 174.700 -0.084 0.000 0.998 103 T CA -0.446 61.571 62.100 -0.138 0.000 0.994 103 T CB 1.854 70.576 68.868 -0.244 0.000 0.960 103 T HN 0.334 nan 8.240 nan 0.000 0.448 104 V N 3.876 123.696 119.914 -0.156 0.000 2.444 104 V HA 0.485 4.579 4.120 -0.043 0.000 0.294 104 V C -1.029 174.966 176.094 -0.164 0.000 1.022 104 V CA -0.879 61.389 62.300 -0.054 0.000 0.850 104 V CB 0.953 32.777 31.823 0.003 0.000 0.992 104 V HN 0.795 nan 8.190 nan 0.000 0.426 105 F N 2.582 122.511 119.950 -0.035 0.000 2.415 105 F HA 0.426 4.929 4.527 -0.040 0.000 0.348 105 F C 0.468 176.116 175.800 -0.253 0.000 1.119 105 F CA -0.524 57.367 58.000 -0.181 0.000 1.069 105 F CB 1.262 40.046 39.000 -0.360 0.000 1.124 105 F HN 0.414 nan 8.300 nan 0.000 0.472 106 D N 2.917 123.353 120.400 0.059 0.000 2.380 106 D HA 0.095 4.710 4.640 -0.043 0.000 0.230 106 D C 0.354 176.636 176.300 -0.032 0.000 1.154 106 D CA -0.054 53.976 54.000 0.050 0.000 0.859 106 D CB 0.278 41.177 40.800 0.166 0.000 1.045 106 D HN 0.466 nan 8.370 nan 0.000 0.495 107 H N 2.856 121.946 119.070 0.033 0.000 2.505 107 H HA 0.252 4.782 4.556 -0.042 0.000 0.289 107 H C 1.659 176.958 175.328 -0.047 0.000 1.052 107 H CA 0.425 56.477 56.048 0.006 0.000 1.156 107 H CB 0.690 30.452 29.762 0.000 0.000 1.507 107 H HN 0.716 nan 8.280 nan 0.000 0.548 108 G N 1.926 110.724 108.800 -0.004 0.000 4.526 108 G HA2 -0.405 3.529 3.960 -0.043 0.000 0.217 108 G HA3 -0.405 3.529 3.960 -0.043 0.000 0.217 108 G C 1.249 176.098 174.900 -0.086 0.000 1.428 108 G CA 0.640 45.718 45.100 -0.037 0.000 0.928 108 G HN 0.521 nan 8.290 nan 0.000 0.639 109 D N 1.186 121.556 120.400 -0.051 0.000 2.327 109 D HA 0.220 4.834 4.640 -0.043 0.000 0.205 109 D C 0.974 177.223 176.300 -0.086 0.000 0.989 109 D CA 1.096 55.058 54.000 -0.062 0.000 0.873 109 D CB 0.199 40.978 40.800 -0.036 0.000 0.955 109 D HN 0.627 nan 8.370 nan 0.000 0.515 110 K N -1.159 119.199 120.400 -0.071 0.000 2.509 110 K HA 0.409 4.703 4.320 -0.043 0.000 0.266 110 K C -1.495 175.066 176.600 -0.064 0.000 0.987 110 K CA -0.791 55.477 56.287 -0.032 0.000 0.868 110 K CB 2.036 34.572 32.500 0.061 0.000 1.421 110 K HN -0.119 nan 8.250 nan 0.000 0.444 111 Y N 1.286 121.695 120.300 0.181 0.000 2.328 111 Y HA 0.184 4.709 4.550 -0.043 0.000 0.337 111 Y C -0.063 175.890 175.900 0.088 0.000 0.966 111 Y CA -0.642 57.524 58.100 0.110 0.000 1.136 111 Y CB 2.088 40.634 38.460 0.143 0.000 1.170 111 Y HN 0.409 nan 8.280 nan 0.000 0.470 112 Q N 3.688 123.613 119.800 0.207 0.000 2.322 112 Q HA 0.488 4.803 4.340 -0.043 0.000 0.256 112 Q C -1.608 174.529 176.000 0.229 0.000 0.960 112 Q CA -0.582 55.346 55.803 0.208 0.000 0.934 112 Q CB 1.004 29.896 28.738 0.257 0.000 1.200 112 Q HN 0.535 nan 8.270 nan 0.000 0.435 113 V N 4.955 124.935 119.914 0.109 0.000 2.398 113 V HA 0.410 4.505 4.120 -0.043 0.000 0.286 113 V C -0.450 175.708 176.094 0.107 0.000 1.026 113 V CA -0.654 61.705 62.300 0.099 0.000 0.868 113 V CB 1.634 33.482 31.823 0.041 0.000 0.982 113 V HN 0.588 nan 8.190 nan 0.000 0.443 114 V N 6.336 126.331 119.914 0.134 0.000 2.444 114 V HA 0.499 4.594 4.120 -0.043 0.000 0.294 114 V C -0.229 175.885 176.094 0.034 0.000 1.022 114 V CA -0.456 61.907 62.300 0.104 0.000 0.850 114 V CB 1.922 33.861 31.823 0.193 0.000 0.992 114 V HN 0.680 nan 8.190 nan 0.000 0.426 115 I N 5.710 126.263 120.570 -0.028 0.000 2.304 115 I HA 0.404 4.548 4.170 -0.043 0.000 0.291 115 I C 0.738 176.788 176.117 -0.111 0.000 1.018 115 I CA -0.006 61.213 61.300 -0.135 0.000 1.260 115 I CB 0.811 38.597 38.000 -0.358 0.000 1.390 115 I HN 0.789 nan 8.210 nan 0.000 0.475 116 N N 4.945 123.601 118.700 -0.074 0.000 1.742 116 N HA -0.300 4.414 4.740 -0.043 0.000 0.162 116 N C 0.744 176.257 175.510 0.005 0.000 0.678 116 N CA 2.003 55.040 53.050 -0.023 0.000 1.210 116 N CB -0.418 38.070 38.487 0.001 0.000 1.358 116 N HN 0.661 nan 8.380 nan 0.000 0.440 117 E N 1.271 121.479 120.200 0.014 0.000 2.489 117 E HA 0.114 4.438 4.350 -0.043 0.000 0.204 117 E C 0.269 176.884 176.600 0.026 0.000 1.006 117 E CA -0.044 56.374 56.400 0.030 0.000 0.936 117 E CB 0.608 30.326 29.700 0.030 0.000 1.002 117 E HN 0.248 nan 8.360 nan 0.000 0.488 118 K N 1.923 122.327 120.400 0.008 0.000 2.234 118 K HA 0.166 4.460 4.320 -0.043 0.000 0.277 118 K C -0.741 175.866 176.600 0.012 0.000 1.038 118 K CA -0.131 56.160 56.287 0.005 0.000 0.888 118 K CB 1.102 33.597 32.500 -0.008 0.000 1.091 118 K HN -0.228 nan 8.250 nan 0.000 0.467 119 T N 3.582 118.147 114.554 0.019 0.000 2.752 119 T HA 0.052 4.376 4.350 -0.043 0.000 0.295 119 T C 1.222 175.925 174.700 0.004 0.000 0.923 119 T CA -0.483 61.632 62.100 0.024 0.000 1.112 119 T CB 1.004 69.881 68.868 0.014 0.000 0.884 119 T HN 0.406 nan 8.240 nan 0.000 0.525 120 V N 4.512 124.426 119.914 0.000 0.000 2.878 120 V HA 0.358 4.452 4.120 -0.043 0.000 0.250 120 V C 0.742 176.790 176.094 -0.078 0.000 1.075 120 V CA 0.715 63.012 62.300 -0.006 0.000 1.096 120 V CB -0.215 31.646 31.823 0.063 0.000 0.724 120 V HN 0.792 nan 8.190 nan 0.000 0.467 121 I N -0.719 119.762 120.570 -0.147 0.000 2.763 121 I HA 0.271 4.416 4.170 -0.043 0.000 0.292 121 I C -1.758 174.284 176.117 -0.124 0.000 1.610 121 I CA -0.559 60.615 61.300 -0.210 0.000 1.002 121 I CB 2.075 39.759 38.000 -0.527 0.000 1.416 121 I HN -0.093 nan 8.210 nan 0.000 0.479 122 Q N 5.897 125.665 119.800 -0.054 0.000 2.466 122 Q HA 0.216 4.530 4.340 -0.043 0.000 0.242 122 Q C -1.417 174.607 176.000 0.041 0.000 1.046 122 Q CA -0.343 55.476 55.803 0.026 0.000 0.841 122 Q CB 1.165 29.913 28.738 0.017 0.000 1.193 122 Q HN 0.523 nan 8.270 nan 0.000 0.508 123 Y N 2.090 122.351 120.300 -0.066 0.000 2.452 123 Y HA 0.107 4.632 4.550 -0.042 0.000 0.348 123 Y C -0.033 175.889 175.900 0.037 0.000 0.985 123 Y CA -0.067 58.011 58.100 -0.037 0.000 1.214 123 Y CB 0.805 39.242 38.460 -0.038 0.000 1.136 123 Y HN 0.275 nan 8.280 nan 0.000 0.523 124 T N 7.538 121.881 114.554 -0.352 0.000 2.834 124 T HA 0.098 4.422 4.350 -0.043 0.000 0.298 124 T C -0.083 174.316 174.700 -0.500 0.000 0.966 124 T CA -0.370 61.547 62.100 -0.304 0.000 1.141 124 T CB 0.069 68.798 68.868 -0.232 0.000 0.905 124 T HN 0.543 nan 8.240 nan 0.000 0.535 125 K N 3.095 123.382 120.400 -0.188 0.000 2.436 125 K HA 0.059 4.354 4.320 -0.043 0.000 0.275 125 K C 1.209 177.783 176.600 -0.043 0.000 0.999 125 K CA 0.023 56.297 56.287 -0.022 0.000 0.980 125 K CB 0.614 33.115 32.500 0.002 0.000 0.919 125 K HN 0.665 nan 8.250 nan 0.000 0.484 126 Q N 1.166 121.018 119.800 0.086 0.000 2.378 126 Q HA 0.216 4.530 4.340 -0.043 0.000 0.229 126 Q C 0.091 176.154 176.000 0.106 0.000 0.882 126 Q CA 0.455 56.303 55.803 0.076 0.000 0.936 126 Q CB 0.667 29.484 28.738 0.132 0.000 1.092 126 Q HN 0.512 nan 8.270 nan 0.000 0.535 127 I N 0.715 121.380 120.570 0.159 0.000 2.619 127 I HA 0.234 4.378 4.170 -0.043 0.000 0.292 127 I C -0.448 175.755 176.117 0.144 0.000 1.100 127 I CA -0.775 60.608 61.300 0.137 0.000 1.043 127 I CB 2.315 40.408 38.000 0.156 0.000 1.239 127 I HN -0.055 nan 8.210 nan 0.000 0.420 128 S N 3.371 119.128 115.700 0.095 0.000 2.726 128 S HA 1.037 5.481 4.470 -0.043 0.000 0.308 128 S C -0.177 174.475 174.600 0.087 0.000 1.115 128 S CA -0.243 58.002 58.200 0.075 0.000 0.965 128 S CB 2.396 65.615 63.200 0.030 0.000 1.145 128 S HN 1.326 nan 8.310 nan 0.000 0.532 129 G N -0.434 108.413 108.800 0.078 0.000 2.353 129 G HA2 0.197 4.131 3.960 -0.043 0.000 0.424 129 G HA3 0.197 4.131 3.960 -0.043 0.000 0.424 129 G C -1.594 173.367 174.900 0.102 0.000 1.320 129 G CA -0.906 44.244 45.100 0.083 0.000 0.995 129 G HN 0.879 nan 8.290 nan 0.000 0.580 130 L N 0.479 121.757 121.223 0.091 0.000 2.371 130 L HA 0.498 4.813 4.340 -0.043 0.000 0.272 130 L C 0.774 177.711 176.870 0.111 0.000 1.124 130 L CA -0.495 54.403 54.840 0.096 0.000 0.816 130 L CB 1.264 43.366 42.059 0.072 0.000 1.129 130 L HN 0.557 nan 8.230 nan 0.000 0.448 131 T N 0.652 115.277 114.554 0.119 0.000 2.743 131 T HA 0.187 4.511 4.350 -0.043 0.000 0.293 131 T C 0.804 175.547 174.700 0.072 0.000 0.945 131 T CA -0.349 61.816 62.100 0.107 0.000 1.030 131 T CB 1.070 70.000 68.868 0.103 0.000 0.912 131 T HN 0.824 nan 8.240 nan 0.000 0.483 132 S N 1.401 117.144 115.700 0.071 0.000 2.666 132 S HA 0.389 4.833 4.470 -0.043 0.000 0.239 132 S C 0.527 175.134 174.600 0.012 0.000 1.031 132 S CA -0.479 57.743 58.200 0.037 0.000 1.015 132 S CB 0.457 63.679 63.200 0.036 0.000 0.981 132 S HN 0.501 nan 8.310 nan 0.000 0.547 133 S N 0.192 115.928 115.700 0.060 0.000 2.550 133 S HA 0.779 5.223 4.470 -0.043 0.000 0.270 133 S C -2.174 172.547 174.600 0.202 0.000 1.145 133 S CA -0.534 57.701 58.200 0.059 0.000 0.852 133 S CB 1.262 64.466 63.200 0.007 0.000 1.119 133 S HN 0.187 nan 8.310 nan 0.000 0.465 134 L N 2.672 123.988 121.223 0.155 0.000 2.371 134 L HA 0.857 5.171 4.340 -0.043 0.000 0.262 134 L C -0.318 176.748 176.870 0.326 0.000 1.006 134 L CA -0.187 54.813 54.840 0.267 0.000 0.818 134 L CB 1.956 44.112 42.059 0.161 0.000 1.354 134 L HN 0.904 nan 8.230 nan 0.000 0.415 135 S N 0.782 116.729 115.700 0.411 0.000 2.556 135 S HA 0.740 5.185 4.470 -0.043 0.000 0.271 135 S C -1.755 173.055 174.600 0.350 0.000 1.135 135 S CA -0.639 57.783 58.200 0.371 0.000 0.858 135 S CB 1.976 65.442 63.200 0.444 0.000 1.114 135 S HN 0.508 nan 8.310 nan 0.000 0.468 136 Y N 1.906 122.303 120.300 0.163 0.000 2.327 136 Y HA 0.577 5.102 4.550 -0.042 0.000 0.325 136 Y C -1.471 174.495 175.900 0.110 0.000 0.999 136 Y CA -1.210 56.955 58.100 0.107 0.000 1.195 136 Y CB 0.966 39.505 38.460 0.132 0.000 1.132 136 Y HN 0.917 nan 8.280 nan 0.000 0.455 137 N N 4.488 123.157 118.700 -0.052 0.000 2.372 137 N HA 0.883 5.598 4.740 -0.043 0.000 0.291 137 N C -1.445 173.915 175.510 -0.250 0.000 1.024 137 N CA -0.514 52.440 53.050 -0.161 0.000 0.873 137 N CB 1.729 40.243 38.487 0.045 0.000 1.206 137 N HN 0.811 nan 8.380 nan 0.000 0.486 138 A N 0.590 123.226 122.820 -0.306 0.000 2.489 138 A HA 0.477 4.772 4.320 -0.043 0.000 0.293 138 A C -0.685 176.800 177.584 -0.166 0.000 1.004 138 A CA -0.920 50.990 52.037 -0.212 0.000 0.626 138 A CB 0.439 19.307 19.000 -0.220 0.000 1.345 138 A HN 0.494 nan 8.150 nan 0.000 0.447 139 T N -1.328 113.169 114.554 -0.096 0.000 2.934 139 T HA 0.550 4.874 4.350 -0.043 0.000 0.283 139 T C 0.546 175.218 174.700 -0.047 0.000 1.005 139 T CA -0.080 61.981 62.100 -0.064 0.000 1.041 139 T CB 1.264 70.106 68.868 -0.043 0.000 1.042 139 T HN 0.511 nan 8.240 nan 0.000 0.505 140 E N 0.921 121.103 120.200 -0.030 0.000 2.160 140 E HA -0.139 4.186 4.350 -0.043 0.000 0.195 140 E C 1.718 178.314 176.600 -0.007 0.000 0.991 140 E CA 1.424 57.819 56.400 -0.009 0.000 0.810 140 E CB 0.010 29.708 29.700 -0.003 0.000 0.742 140 E HN 0.759 nan 8.360 nan 0.000 0.466 141 E N -0.542 119.648 120.200 -0.017 0.000 2.086 141 E HA -0.053 4.272 4.350 -0.043 0.000 0.190 141 E C 1.807 178.390 176.600 -0.028 0.000 0.975 141 E CA 1.498 57.887 56.400 -0.019 0.000 0.813 141 E CB -0.070 29.619 29.700 -0.019 0.000 0.768 141 E HN 0.246 nan 8.360 nan 0.000 0.457 142 T N -2.423 112.109 114.554 -0.036 0.000 3.134 142 T HA 0.245 4.569 4.350 -0.043 0.000 0.260 142 T C 0.767 175.425 174.700 -0.070 0.000 1.027 142 T CA -0.385 61.685 62.100 -0.051 0.000 0.913 142 T CB 0.297 69.135 68.868 -0.049 0.000 1.046 142 T HN -0.044 nan 8.240 nan 0.000 0.553 143 S N 1.337 117.004 115.700 -0.055 0.000 2.576 143 S HA 0.369 4.813 4.470 -0.043 0.000 0.276 143 S C 1.381 175.902 174.600 -0.132 0.000 1.339 143 S CA -0.805 57.356 58.200 -0.066 0.000 1.039 143 S CB 0.100 63.328 63.200 0.047 0.000 0.902 143 S HN 0.529 nan 8.310 nan 0.000 0.516 144 I N 0.599 120.979 120.570 -0.317 0.000 3.419 144 I HA 0.345 4.490 4.170 -0.043 0.000 0.286 144 I C -0.513 175.433 176.117 -0.284 0.000 1.268 144 I CA 0.019 61.057 61.300 -0.437 0.000 1.414 144 I CB -0.048 37.481 38.000 -0.785 0.000 1.074 144 I HN 0.241 nan 8.210 nan 0.000 0.457 145 F N 1.651 121.516 119.950 -0.141 0.000 2.572 145 F HA 0.514 5.018 4.527 -0.038 0.000 0.342 145 F C 1.026 176.825 175.800 -0.003 0.000 1.064 145 F CA -2.166 55.762 58.000 -0.119 0.000 1.008 145 F CB 1.099 39.972 39.000 -0.212 0.000 1.303 145 F HN -0.070 nan 8.300 nan 0.000 0.492 146 S N -0.939 114.881 115.700 0.200 0.000 2.584 146 S HA 0.057 4.502 4.470 -0.043 0.000 0.270 146 S C 0.982 175.718 174.600 0.226 0.000 1.346 146 S CA -0.147 58.137 58.200 0.140 0.000 1.018 146 S CB 0.620 63.860 63.200 0.066 0.000 0.899 146 S HN 0.619 nan 8.310 nan 0.000 0.542 147 T N 0.869 115.532 114.554 0.181 0.000 2.685 147 T HA -0.071 4.253 4.350 -0.043 0.000 0.268 147 T C 0.626 175.502 174.700 0.294 0.000 1.034 147 T CA 1.406 63.629 62.100 0.205 0.000 1.149 147 T CB -0.278 68.657 68.868 0.113 0.000 0.860 147 T HN 0.535 nan 8.240 nan 0.000 0.449 148 V N 1.698 121.737 119.914 0.208 0.000 2.448 148 V HA 0.490 4.585 4.120 -0.043 0.000 0.295 148 V C -0.288 175.871 176.094 0.108 0.000 1.025 148 V CA -0.821 61.597 62.300 0.196 0.000 0.859 148 V CB 2.007 33.903 31.823 0.122 0.000 0.988 148 V HN -0.016 nan 8.190 nan 0.000 0.431 149 V N 3.741 123.698 119.914 0.073 0.000 2.581 149 V HA 0.454 4.548 4.120 -0.043 0.000 0.303 149 V C -0.069 176.073 176.094 0.080 0.000 1.041 149 V CA -0.635 61.635 62.300 -0.051 0.000 0.907 149 V CB 1.971 33.593 31.823 -0.335 0.000 0.994 149 V HN 0.955 nan 8.190 nan 0.000 0.442 150 E N 2.692 122.953 120.200 0.102 0.000 2.134 150 E HA 0.655 4.979 4.350 -0.043 0.000 0.278 150 E C -0.548 176.160 176.600 0.180 0.000 0.959 150 E CA -0.593 55.880 56.400 0.123 0.000 0.783 150 E CB 1.436 31.166 29.700 0.050 0.000 1.095 150 E HN 0.851 nan 8.360 nan 0.000 0.399 151 A N 4.027 126.921 122.820 0.123 0.000 2.274 151 A HA 0.509 4.804 4.320 -0.043 0.000 0.309 151 A C -0.824 176.794 177.584 0.057 0.000 1.226 151 A CA -0.589 51.426 52.037 -0.037 0.000 0.853 151 A CB 1.088 19.989 19.000 -0.165 0.000 1.146 151 A HN 0.429 nan 8.150 nan 0.000 0.518 152 V N 2.806 122.725 119.914 0.009 0.000 2.487 152 V HA 0.618 4.712 4.120 -0.043 0.000 0.298 152 V C 0.319 176.323 176.094 -0.149 0.000 1.028 152 V CA -0.214 62.053 62.300 -0.055 0.000 0.860 152 V CB 1.803 33.631 31.823 0.008 0.000 0.991 152 V HN 1.070 nan 8.190 nan 0.000 0.427 153 T N 1.392 115.826 114.554 -0.199 0.000 2.855 153 T HA 0.742 5.066 4.350 -0.043 0.000 0.281 153 T C -1.158 173.337 174.700 -0.341 0.000 1.007 153 T CA -0.589 61.421 62.100 -0.149 0.000 1.009 153 T CB 1.367 70.242 68.868 0.012 0.000 0.983 153 T HN 0.357 nan 8.240 nan 0.000 0.455 154 Y N 1.688 121.989 120.300 0.002 0.000 2.376 154 Y HA 0.532 5.059 4.550 -0.039 0.000 0.326 154 Y C 0.947 176.861 175.900 0.024 0.000 0.970 154 Y CA -0.785 57.323 58.100 0.012 0.000 1.248 154 Y CB 1.644 40.109 38.460 0.009 0.000 1.117 154 Y HN 1.038 nan 8.280 nan 0.000 0.476 155 T N -1.890 112.740 114.554 0.127 0.000 2.910 155 T HA 0.648 4.972 4.350 -0.043 0.000 0.287 155 T C 0.851 175.604 174.700 0.089 0.000 1.050 155 T CA -0.577 61.583 62.100 0.100 0.000 1.011 155 T CB 1.642 70.552 68.868 0.070 0.000 1.195 155 T HN 1.086 nan 8.240 nan 0.000 0.540 156 G N 0.116 108.961 108.800 0.076 0.000 2.198 156 G HA2 -0.216 3.718 3.960 -0.043 0.000 0.260 156 G HA3 -0.216 3.718 3.960 -0.043 0.000 0.260 156 G C 0.618 175.558 174.900 0.067 0.000 1.025 156 G CA 0.535 45.673 45.100 0.063 0.000 0.769 156 G HN 0.795 nan 8.290 nan 0.000 0.507 157 L N -0.441 120.831 121.223 0.082 0.000 2.095 157 L HA 0.271 4.585 4.340 -0.043 0.000 0.204 157 L C 2.243 179.153 176.870 0.066 0.000 1.080 157 L CA 0.917 55.805 54.840 0.081 0.000 0.759 157 L CB -0.720 41.401 42.059 0.103 0.000 0.914 157 L HN 0.513 nan 8.230 nan 0.000 0.439 158 A N 1.149 124.009 122.820 0.066 0.000 2.498 158 A HA 0.408 4.702 4.320 -0.043 0.000 0.239 158 A C -0.259 177.348 177.584 0.038 0.000 1.068 158 A CA 0.111 52.181 52.037 0.054 0.000 0.766 158 A CB 0.002 19.035 19.000 0.056 0.000 1.003 158 A HN 0.234 nan 8.150 nan 0.000 0.497 159 L N 1.823 123.063 121.223 0.028 0.000 2.362 159 L HA 0.418 4.732 4.340 -0.043 0.000 0.271 159 L C -0.384 176.487 176.870 0.001 0.000 1.002 159 L CA -0.795 54.051 54.840 0.011 0.000 0.818 159 L CB 1.867 43.922 42.059 -0.006 0.000 1.298 159 L HN 0.614 nan 8.230 nan 0.000 0.420 160 E N 1.724 121.915 120.200 -0.014 0.000 2.081 160 E HA 0.205 4.529 4.350 -0.043 0.000 0.281 160 E C -0.985 175.552 176.600 -0.105 0.000 0.986 160 E CA -0.124 56.232 56.400 -0.072 0.000 0.796 160 E CB 1.171 30.846 29.700 -0.042 0.000 1.085 160 E HN 0.450 nan 8.360 nan 0.000 0.398 161 H N 3.589 122.497 119.070 -0.270 0.000 2.623 161 H HA 0.190 4.721 4.556 -0.042 0.000 0.299 161 H C -0.359 174.601 175.328 -0.614 0.000 1.052 161 H CA -0.543 55.306 56.048 -0.331 0.000 1.231 161 H CB 0.391 30.030 29.762 -0.205 0.000 1.389 161 H HN 0.411 nan 8.280 nan 0.000 0.469 162 H N 4.508 123.476 119.070 -0.170 0.000 2.548 162 H HA 0.164 4.694 4.556 -0.043 0.000 0.331 162 H C -0.182 174.732 175.328 -0.691 0.000 1.093 162 H CA -0.218 55.605 56.048 -0.376 0.000 1.367 162 H CB 0.937 30.538 29.762 -0.268 0.000 1.455 162 H HN 0.690 nan 8.280 nan 0.000 0.519 163 H N 2.729 121.605 119.070 -0.323 0.000 2.658 163 H HA 0.207 4.737 4.556 -0.043 0.000 0.337 163 H C -0.169 174.763 175.328 -0.660 0.000 1.009 163 H CA -0.572 55.210 56.048 -0.444 0.000 1.231 163 H CB 1.278 30.815 29.762 -0.376 0.000 1.508 163 H HN 0.612 nan 8.280 nan 0.000 0.517 164 H N 3.411 122.359 119.070 -0.203 0.000 2.504 164 H HA 0.259 4.789 4.556 -0.043 0.000 0.322 164 H C 0.340 175.492 175.328 -0.292 0.000 1.055 164 H CA -0.352 55.577 56.048 -0.199 0.000 1.231 164 H CB 1.165 30.889 29.762 -0.063 0.000 1.417 164 H HN 0.645 nan 8.280 nan 0.000 0.472 165 H N 0.000 119.167 119.070 0.161 0.000 2.539 165 H HA 0.000 4.530 4.556 -0.043 0.000 0.296 165 H CA 0.000 56.105 56.048 0.094 0.000 1.023 165 H CB 0.000 29.796 29.762 0.057 0.000 1.292 165 H HN 0.000 nan 8.280 nan 0.000 0.496