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 2zgo_1_B DATA FIRST_RESID 0 DATA SEQUENCE MQGVNIYNIS AGTSVDLAAP VTTGDIVTFF SSALNLNAGA GNPNNTTLNL DATA SEQUENCE FAENGAYLLQ 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 0.000 176.316 176.300 0.027 0.000 1.140 0 M CA 0.000 55.312 55.300 0.021 0.000 0.988 0 M CB 0.000 32.609 32.600 0.016 0.000 1.302 1 Q N 1.137 120.956 119.800 0.031 0.000 2.395 1 Q HA 0.677 5.019 4.340 0.003 0.000 0.271 1 Q C 0.674 176.698 176.000 0.040 0.000 1.026 1 Q CA 0.700 56.531 55.803 0.047 0.000 0.900 1 Q CB 0.748 29.518 28.738 0.055 0.000 1.266 1 Q HN 0.813 nan 8.270 nan 0.000 0.430 2 G N -0.356 108.470 108.800 0.044 0.000 2.720 2 G HA2 0.560 4.522 3.960 0.003 0.000 0.295 2 G HA3 0.560 4.522 3.960 0.003 0.000 0.295 2 G C -1.686 173.204 174.900 -0.017 0.000 1.437 2 G CA -0.608 44.500 45.100 0.014 0.000 0.886 2 G HN 0.415 nan 8.290 nan 0.000 0.509 3 V N 1.754 121.626 119.914 -0.070 0.000 2.495 3 V HA 0.561 4.683 4.120 0.003 0.000 0.298 3 V C -0.532 175.441 176.094 -0.202 0.000 1.031 3 V CA -1.006 61.180 62.300 -0.190 0.000 0.871 3 V CB 1.727 33.441 31.823 -0.181 0.000 0.988 3 V HN 0.693 nan 8.190 nan 0.000 0.432 4 N N 3.821 122.369 118.700 -0.254 0.000 2.240 4 N HA 0.601 5.343 4.740 0.003 0.000 0.302 4 N C -1.583 173.668 175.510 -0.432 0.000 1.106 4 N CA -0.560 52.289 53.050 -0.335 0.000 0.778 4 N CB 2.725 41.069 38.487 -0.238 0.000 1.431 4 N HN 0.360 nan 8.380 nan 0.000 0.479 5 I N 2.447 122.659 120.570 -0.597 0.000 2.436 5 I HA 0.375 4.547 4.170 0.003 0.000 0.289 5 I C -1.122 174.661 176.117 -0.556 0.000 1.010 5 I CA -0.492 60.556 61.300 -0.421 0.000 1.098 5 I CB 0.649 38.490 38.000 -0.265 0.000 1.266 5 I HN 0.400 nan 8.210 nan 0.000 0.434 6 Y N 4.015 124.277 120.300 -0.062 0.000 2.346 6 Y HA 0.391 4.937 4.550 -0.007 0.000 0.332 6 Y C 0.301 176.202 175.900 0.001 0.000 0.985 6 Y CA -0.884 57.200 58.100 -0.027 0.000 1.112 6 Y CB 1.382 39.830 38.460 -0.021 0.000 1.170 6 Y HN 0.413 nan 8.280 nan 0.000 0.447 7 N N 4.481 123.266 118.700 0.143 0.000 2.422 7 N HA 0.417 5.159 4.740 0.003 0.000 0.264 7 N C -0.912 174.687 175.510 0.148 0.000 1.063 7 N CA -0.063 53.054 53.050 0.113 0.000 0.959 7 N CB 1.376 39.903 38.487 0.067 0.000 1.087 7 N HN 0.621 nan 8.380 nan 0.000 0.483 8 I N 1.413 122.084 120.570 0.169 0.000 2.382 8 I HA 0.159 4.331 4.170 0.003 0.000 0.286 8 I C 0.236 176.515 176.117 0.269 0.000 1.002 8 I CA -0.505 60.923 61.300 0.214 0.000 1.135 8 I CB 1.424 39.585 38.000 0.269 0.000 1.288 8 I HN 0.186 nan 8.210 nan 0.000 0.448 9 S N 4.175 120.006 115.700 0.219 0.000 2.584 9 S HA 0.469 4.941 4.470 0.003 0.000 0.273 9 S C 0.465 175.198 174.600 0.221 0.000 1.311 9 S CA -0.710 57.619 58.200 0.215 0.000 1.034 9 S CB 1.414 64.686 63.200 0.120 0.000 0.939 9 S HN 0.720 nan 8.310 nan 0.000 0.513 10 A N 1.648 124.563 122.820 0.159 0.000 2.561 10 A HA 0.440 4.762 4.320 0.003 0.000 0.251 10 A C 1.457 178.942 177.584 -0.165 0.000 1.062 10 A CA 0.434 52.312 52.037 -0.266 0.000 0.761 10 A CB -1.220 17.626 19.000 -0.257 0.000 0.986 10 A HN 1.832 nan 8.150 nan 0.000 0.510 11 G N 1.852 110.530 108.800 -0.203 0.000 2.141 11 G HA2 -0.052 3.910 3.960 0.003 0.000 0.231 11 G HA3 -0.052 3.910 3.960 0.003 0.000 0.231 11 G C 0.360 175.256 174.900 -0.007 0.000 0.984 11 G CA 0.953 46.004 45.100 -0.081 0.000 0.660 11 G HN 2.365 nan 8.290 nan 0.000 0.525 12 T N -2.041 112.533 114.554 0.034 0.000 2.907 12 T HA 0.863 5.215 4.350 0.003 0.000 0.290 12 T C -0.095 174.658 174.700 0.088 0.000 1.066 12 T CA 0.395 62.527 62.100 0.054 0.000 1.012 12 T CB 2.321 71.226 68.868 0.063 0.000 1.184 12 T HN 1.537 nan 8.240 nan 0.000 0.522 13 S N -0.289 115.441 115.700 0.050 0.000 2.634 13 S HA 0.841 5.313 4.470 0.003 0.000 0.296 13 S C -1.017 173.593 174.600 0.018 0.000 1.104 13 S CA -0.840 57.388 58.200 0.047 0.000 0.920 13 S CB 1.685 64.856 63.200 -0.047 0.000 1.111 13 S HN 1.256 nan 8.310 nan 0.000 0.493 14 V N 0.599 120.512 119.914 -0.001 0.000 2.876 14 V HA 0.514 4.636 4.120 0.003 0.000 0.312 14 V C -1.720 174.302 176.094 -0.121 0.000 1.085 14 V CA -0.753 61.518 62.300 -0.049 0.000 0.945 14 V CB 2.077 33.869 31.823 -0.052 0.000 1.017 14 V HN 1.043 nan 8.190 nan 0.000 0.428 15 D N 5.333 125.672 120.400 -0.101 0.000 2.274 15 D HA 0.382 5.024 4.640 0.003 0.000 0.239 15 D C -0.043 176.171 176.300 -0.143 0.000 1.104 15 D CA 0.059 53.999 54.000 -0.101 0.000 0.840 15 D CB 1.684 42.457 40.800 -0.045 0.000 1.100 15 D HN 0.454 nan 8.370 nan 0.000 0.477 16 L N 1.564 122.667 121.223 -0.200 0.000 2.456 16 L HA 0.133 4.475 4.340 0.003 0.000 0.272 16 L C 1.638 178.539 176.870 0.052 0.000 1.189 16 L CA -0.362 54.364 54.840 -0.190 0.000 0.846 16 L CB 0.679 42.643 42.059 -0.157 0.000 1.111 16 L HN 0.434 nan 8.230 nan 0.000 0.475 17 A N 2.755 125.707 122.820 0.220 0.000 2.021 17 A HA 0.344 4.666 4.320 0.003 0.000 0.216 17 A C 0.953 178.593 177.584 0.093 0.000 1.163 17 A CA 1.073 53.197 52.037 0.146 0.000 0.676 17 A CB -0.028 19.058 19.000 0.143 0.000 0.818 17 A HN 0.733 nan 8.150 nan 0.000 0.453 18 A N 0.719 123.603 122.820 0.107 0.000 2.353 18 A HA 0.649 4.971 4.320 0.003 0.000 0.299 18 A C -2.924 174.693 177.584 0.054 0.000 1.089 18 A CA -1.740 50.337 52.037 0.067 0.000 0.736 18 A CB 0.982 20.019 19.000 0.061 0.000 1.195 18 A HN 0.149 nan 8.150 nan 0.000 0.447 19 P HA 0.250 nan 4.420 nan 0.000 0.272 19 P C -0.456 176.872 177.300 0.046 0.000 1.230 19 P CA -0.018 63.104 63.100 0.037 0.000 0.788 19 P CB 1.035 32.759 31.700 0.041 0.000 0.949 20 V N 2.110 122.054 119.914 0.050 0.000 2.383 20 V HA 0.335 4.457 4.120 0.003 0.000 0.275 20 V C 0.940 177.090 176.094 0.092 0.000 1.036 20 V CA 0.224 62.563 62.300 0.066 0.000 0.889 20 V CB 0.817 32.673 31.823 0.055 0.000 0.985 20 V HN 0.728 nan 8.190 nan 0.000 0.459 21 T N 2.704 117.312 114.554 0.090 0.000 2.762 21 T HA 0.342 4.694 4.350 0.003 0.000 0.272 21 T C 0.112 174.868 174.700 0.095 0.000 0.982 21 T CA -0.346 61.808 62.100 0.089 0.000 1.013 21 T CB 1.623 70.532 68.868 0.069 0.000 1.309 21 T HN 0.629 nan 8.240 nan 0.000 0.572 22 T N 1.631 116.231 114.554 0.077 0.000 2.822 22 T HA 0.393 4.745 4.350 0.003 0.000 0.288 22 T C 1.277 176.040 174.700 0.105 0.000 0.991 22 T CA 1.238 63.387 62.100 0.082 0.000 1.176 22 T CB -0.255 68.649 68.868 0.059 0.000 0.951 22 T HN 1.155 nan 8.240 nan 0.000 0.526 23 G N 3.306 112.194 108.800 0.147 0.000 2.194 23 G HA2 -0.184 3.778 3.960 0.003 0.000 0.236 23 G HA3 -0.184 3.778 3.960 0.003 0.000 0.236 23 G C -0.106 174.891 174.900 0.163 0.000 0.987 23 G CA -0.260 44.939 45.100 0.165 0.000 0.635 23 G HN 0.647 nan 8.290 nan 0.000 0.520 24 D N 0.034 120.518 120.400 0.140 0.000 2.432 24 D HA 0.756 5.399 4.640 0.003 0.000 0.258 24 D C 0.768 177.130 176.300 0.103 0.000 1.146 24 D CA 0.034 54.109 54.000 0.126 0.000 1.015 24 D CB 1.272 42.134 40.800 0.103 0.000 1.107 24 D HN 0.340 nan 8.370 nan 0.000 0.529 25 I N -0.115 120.502 120.570 0.078 0.000 2.769 25 I HA 0.409 4.581 4.170 0.003 0.000 0.298 25 I C -0.999 175.110 176.117 -0.013 0.000 1.128 25 I CA -1.100 60.174 61.300 -0.044 0.000 1.031 25 I CB 2.642 40.573 38.000 -0.114 0.000 1.235 25 I HN -0.064 nan 8.210 nan 0.000 0.423 26 V N 3.845 123.674 119.914 -0.142 0.000 2.612 26 V HA 0.597 4.719 4.120 0.003 0.000 0.301 26 V C -0.941 174.961 176.094 -0.321 0.000 1.059 26 V CA 0.185 62.351 62.300 -0.223 0.000 0.886 26 V CB 2.204 33.862 31.823 -0.275 0.000 1.007 26 V HN 0.844 nan 8.190 nan 0.000 0.426 27 T N 7.579 121.930 114.554 -0.339 0.000 2.824 27 T HA 0.640 4.992 4.350 0.003 0.000 0.282 27 T C -0.942 173.419 174.700 -0.565 0.000 0.993 27 T CA -0.049 61.810 62.100 -0.401 0.000 0.967 27 T CB 1.072 69.727 68.868 -0.355 0.000 0.960 27 T HN 0.409 nan 8.240 nan 0.000 0.441 28 F N 2.547 122.256 119.950 -0.400 0.000 2.415 28 F HA 0.609 5.137 4.527 0.002 0.000 0.348 28 F C -0.257 175.196 175.800 -0.578 0.000 1.119 28 F CA -1.134 56.662 58.000 -0.340 0.000 1.069 28 F CB 0.733 39.571 39.000 -0.270 0.000 1.124 28 F HN 0.444 nan 8.300 nan 0.000 0.472 29 F N 1.444 121.350 119.950 -0.074 0.000 2.458 29 F HA 0.483 5.010 4.527 0.001 0.000 0.336 29 F C 0.280 175.942 175.800 -0.231 0.000 1.114 29 F CA -0.690 57.226 58.000 -0.140 0.000 0.987 29 F CB 1.962 40.912 39.000 -0.084 0.000 1.130 29 F HN 0.320 nan 8.300 nan 0.000 0.458 30 S N 0.777 116.381 115.700 -0.159 0.000 2.473 30 S HA 0.348 4.820 4.470 0.003 0.000 0.307 30 S C 0.452 175.033 174.600 -0.031 0.000 1.094 30 S CA -0.565 57.512 58.200 -0.205 0.000 1.070 30 S CB 1.023 63.927 63.200 -0.492 0.000 1.019 30 S HN 0.674 nan 8.310 nan 0.000 0.480 31 S N 2.950 118.654 115.700 0.006 0.000 2.671 31 S HA 0.604 5.076 4.470 0.003 0.000 0.220 31 S C 0.373 174.994 174.600 0.036 0.000 0.951 31 S CA -0.022 58.194 58.200 0.027 0.000 0.932 31 S CB -0.278 62.935 63.200 0.022 0.000 0.777 31 S HN 1.060 nan 8.310 nan 0.000 0.508 32 A N 0.580 123.430 122.820 0.049 0.000 2.610 32 A HA 0.764 5.086 4.320 0.003 0.000 0.291 32 A C -1.652 175.980 177.584 0.080 0.000 1.086 32 A CA -0.744 51.326 52.037 0.055 0.000 0.677 32 A CB 1.132 20.163 19.000 0.051 0.000 1.278 32 A HN 0.421 nan 8.150 nan 0.000 0.414 33 L N 1.460 122.696 121.223 0.021 0.000 2.491 33 L HA 0.419 4.761 4.340 0.003 0.000 0.267 33 L C -1.436 175.367 176.870 -0.112 0.000 0.971 33 L CA -0.375 54.431 54.840 -0.056 0.000 0.857 33 L CB 1.617 43.630 42.059 -0.076 0.000 1.226 33 L HN 0.925 nan 8.230 nan 0.000 0.408 34 N N 5.848 124.447 118.700 -0.168 0.000 2.800 34 N HA 0.305 5.047 4.740 0.003 0.000 0.240 34 N C 0.361 175.749 175.510 -0.203 0.000 1.096 34 N CA -0.464 52.498 53.050 -0.147 0.000 0.877 34 N CB 1.225 39.646 38.487 -0.109 0.000 1.138 34 N HN 0.505 nan 8.380 nan 0.000 0.509 35 L N 0.682 121.791 121.223 -0.189 0.000 2.645 35 L HA 0.188 4.530 4.340 0.003 0.000 0.234 35 L C 0.498 177.301 176.870 -0.111 0.000 1.165 35 L CA 0.282 55.013 54.840 -0.181 0.000 0.944 35 L CB -0.170 41.791 42.059 -0.164 0.000 1.149 35 L HN 0.520 nan 8.230 nan 0.000 0.446 36 N N -0.200 118.442 118.700 -0.096 0.000 2.377 36 N HA 0.174 4.916 4.740 0.003 0.000 0.259 36 N C 1.180 176.651 175.510 -0.066 0.000 1.332 36 N CA 0.185 53.195 53.050 -0.067 0.000 0.877 36 N CB 1.258 39.716 38.487 -0.049 0.000 1.299 36 N HN 0.102 nan 8.380 nan 0.000 0.501 37 A N 0.696 123.465 122.820 -0.086 0.000 2.209 37 A HA 0.428 4.750 4.320 0.003 0.000 0.212 37 A C 1.299 178.844 177.584 -0.064 0.000 1.158 37 A CA 0.913 52.903 52.037 -0.078 0.000 0.742 37 A CB -0.244 18.694 19.000 -0.102 0.000 0.790 37 A HN 0.413 nan 8.150 nan 0.000 0.472 38 G N -2.015 106.749 108.800 -0.060 0.000 2.660 38 G HA2 0.362 4.324 3.960 0.003 0.000 0.247 38 G HA3 0.362 4.324 3.960 0.003 0.000 0.247 38 G C 0.047 174.916 174.900 -0.052 0.000 1.328 38 G CA -0.411 44.660 45.100 -0.049 0.000 0.884 38 G HN 1.606 nan 8.290 nan 0.000 0.531 39 A N -0.001 122.792 122.820 -0.044 0.000 2.388 39 A HA 0.764 5.086 4.320 0.003 0.000 0.257 39 A C 1.331 178.885 177.584 -0.050 0.000 1.095 39 A CA 1.265 53.275 52.037 -0.045 0.000 0.791 39 A CB 0.319 19.297 19.000 -0.037 0.000 1.029 39 A HN 2.412 nan 8.150 nan 0.000 0.489 40 G N 0.155 108.922 108.800 -0.055 0.000 2.570 40 G HA2 0.372 4.334 3.960 0.003 0.000 0.276 40 G HA3 0.372 4.334 3.960 0.003 0.000 0.276 40 G C 0.222 175.090 174.900 -0.054 0.000 1.346 40 G CA -0.086 44.978 45.100 -0.060 0.000 1.034 40 G HN 1.115 nan 8.290 nan 0.000 0.512 41 N N -0.753 117.914 118.700 -0.055 0.000 2.642 41 N HA 0.268 5.010 4.740 0.003 0.000 0.308 41 N C -1.516 173.964 175.510 -0.049 0.000 1.914 41 N CA -0.886 52.136 53.050 -0.046 0.000 0.893 41 N CB 1.599 40.063 38.487 -0.038 0.000 1.322 41 N HN 0.323 nan 8.380 nan 0.000 0.490 42 P HA 0.067 nan 4.420 nan 0.000 0.240 42 P C -0.597 176.652 177.300 -0.084 0.000 1.190 42 P CA 0.204 63.260 63.100 -0.073 0.000 0.781 42 P CB 0.213 31.862 31.700 -0.085 0.000 0.931 43 N N 0.666 119.311 118.700 -0.091 0.000 2.518 43 N HA 0.128 4.870 4.740 0.003 0.000 0.283 43 N C 0.993 176.461 175.510 -0.069 0.000 1.119 43 N CA -0.531 52.466 53.050 -0.088 0.000 0.983 43 N CB 0.763 39.188 38.487 -0.102 0.000 1.139 43 N HN -0.056 nan 8.380 nan 0.000 0.465 44 N N 0.180 118.843 118.700 -0.062 0.000 2.305 44 N HA 0.013 4.755 4.740 0.003 0.000 0.179 44 N C -0.348 175.108 175.510 -0.090 0.000 1.019 44 N CA 1.075 54.074 53.050 -0.085 0.000 0.869 44 N CB 0.419 38.839 38.487 -0.112 0.000 1.000 44 N HN 0.477 nan 8.380 nan 0.000 0.431 45 T N -0.015 114.514 114.554 -0.041 0.000 2.982 45 T HA 0.341 4.693 4.350 0.003 0.000 0.321 45 T C -0.729 174.068 174.700 0.161 0.000 1.229 45 T CA -0.742 61.370 62.100 0.019 0.000 1.044 45 T CB 2.442 71.223 68.868 -0.144 0.000 1.184 45 T HN 0.134 nan 8.240 nan 0.000 0.477 46 T N 0.806 115.449 114.554 0.148 0.000 2.916 46 T HA 0.775 5.127 4.350 0.003 0.000 0.298 46 T C -1.088 173.700 174.700 0.146 0.000 1.031 46 T CA -0.859 61.306 62.100 0.109 0.000 0.993 46 T CB 0.814 69.697 68.868 0.025 0.000 1.045 46 T HN 0.427 nan 8.240 nan 0.000 0.454 47 L N 3.318 124.559 121.223 0.031 0.000 2.341 47 L HA 0.612 4.954 4.340 0.003 0.000 0.278 47 L C -0.304 176.482 176.870 -0.139 0.000 1.005 47 L CA -1.001 53.735 54.840 -0.173 0.000 0.818 47 L CB 1.562 43.288 42.059 -0.556 0.000 1.259 47 L HN 0.701 nan 8.230 nan 0.000 0.418 48 N N 4.533 123.191 118.700 -0.071 0.000 2.238 48 N HA 0.600 5.343 4.740 0.003 0.000 0.302 48 N C -1.286 174.112 175.510 -0.187 0.000 1.072 48 N CA -0.580 52.373 53.050 -0.162 0.000 0.792 48 N CB 3.038 41.383 38.487 -0.237 0.000 1.425 48 N HN 0.377 nan 8.380 nan 0.000 0.478 49 L N 2.018 123.039 121.223 -0.337 0.000 2.325 49 L HA 0.545 4.887 4.340 0.003 0.000 0.281 49 L C -0.985 175.653 176.870 -0.387 0.000 1.004 49 L CA -0.660 54.052 54.840 -0.213 0.000 0.823 49 L CB 0.760 42.708 42.059 -0.186 0.000 1.236 49 L HN 0.358 nan 8.230 nan 0.000 0.415 50 F N 1.576 121.492 119.950 -0.057 0.000 2.458 50 F HA 0.631 5.164 4.527 0.010 0.000 0.336 50 F C 0.812 176.595 175.800 -0.029 0.000 1.114 50 F CA -0.519 57.428 58.000 -0.089 0.000 0.987 50 F CB 1.771 40.670 39.000 -0.168 0.000 1.130 50 F HN 0.497 nan 8.300 nan 0.000 0.458 51 A N 1.824 124.750 122.820 0.176 0.000 2.327 51 A HA 0.231 4.553 4.320 0.003 0.000 0.255 51 A C 1.442 179.088 177.584 0.103 0.000 1.099 51 A CA -0.223 51.891 52.037 0.129 0.000 0.801 51 A CB 0.315 19.386 19.000 0.117 0.000 1.062 51 A HN 0.848 nan 8.150 nan 0.000 0.496 52 E N 0.504 120.747 120.200 0.072 0.000 2.153 52 E HA -0.213 4.139 4.350 0.003 0.000 0.194 52 E C 1.272 177.893 176.600 0.035 0.000 0.988 52 E CA 2.112 58.539 56.400 0.045 0.000 0.811 52 E CB -0.279 29.444 29.700 0.038 0.000 0.746 52 E HN 0.784 nan 8.360 nan 0.000 0.466 53 N N -0.838 117.889 118.700 0.046 0.000 2.461 53 N HA 0.068 4.811 4.740 0.003 0.000 0.188 53 N C 1.162 176.694 175.510 0.036 0.000 1.134 53 N CA 0.921 53.993 53.050 0.036 0.000 0.878 53 N CB 0.314 38.825 38.487 0.040 0.000 0.972 53 N HN 0.236 nan 8.380 nan 0.000 0.456 54 G N -1.900 106.930 108.800 0.049 0.000 2.176 54 G HA2 -0.150 3.812 3.960 0.003 0.000 0.232 54 G HA3 -0.150 3.812 3.960 0.003 0.000 0.232 54 G C 0.218 175.200 174.900 0.138 0.000 0.986 54 G CA -0.005 45.121 45.100 0.043 0.000 0.643 54 G HN 0.776 nan 8.290 nan 0.000 0.522 55 A N -0.383 122.526 122.820 0.149 0.000 2.386 55 A HA 0.637 4.959 4.320 0.003 0.000 0.248 55 A C -0.059 177.642 177.584 0.195 0.000 1.082 55 A CA -0.192 51.950 52.037 0.176 0.000 0.789 55 A CB 0.291 19.366 19.000 0.124 0.000 1.025 55 A HN 0.673 nan 8.150 nan 0.000 0.490 56 Y N 2.484 122.790 120.300 0.010 0.000 2.616 56 Y HA 0.117 4.672 4.550 0.009 0.000 0.350 56 Y C 1.118 176.971 175.900 -0.078 0.000 1.119 56 Y CA -0.281 57.708 58.100 -0.185 0.000 1.467 56 Y CB 0.416 38.742 38.460 -0.224 0.000 1.287 56 Y HN 0.613 nan 8.280 nan 0.000 0.504 57 L N 2.678 123.923 121.223 0.037 0.000 2.042 57 L HA -0.109 4.233 4.340 0.003 0.000 0.210 57 L C 0.120 177.089 176.870 0.165 0.000 1.076 57 L CA 1.443 56.379 54.840 0.159 0.000 0.749 57 L CB -0.445 41.720 42.059 0.176 0.000 0.893 57 L HN 0.521 nan 8.230 nan 0.000 0.432 58 L N -1.341 119.859 121.223 -0.038 0.000 2.565 58 L HA 0.384 4.726 4.340 0.003 0.000 0.261 58 L C -0.893 175.912 176.870 -0.109 0.000 0.932 58 L CA -0.324 54.440 54.840 -0.127 0.000 0.878 58 L CB 1.510 43.313 42.059 -0.426 0.000 1.333 58 L HN 0.172 nan 8.230 nan 0.000 0.409 59 Q N 4.938 124.712 119.800 -0.044 0.000 2.330 59 Q HA 0.658 5.000 4.340 0.003 0.000 0.269 59 Q C -1.668 174.184 176.000 -0.247 0.000 1.022 59 Q CA -0.631 55.134 55.803 -0.063 0.000 0.796 59 Q CB 1.723 30.486 28.738 0.042 0.000 1.271 59 Q HN 0.781 nan 8.270 nan 0.000 0.450 60 I N 3.323 123.720 120.570 -0.289 0.000 2.330 60 I HA 0.511 4.683 4.170 0.003 0.000 0.286 60 I C -0.501 175.290 176.117 -0.543 0.000 1.025 60 I CA -0.671 60.305 61.300 -0.541 0.000 1.197 60 I CB 1.509 39.291 38.000 -0.364 0.000 1.358 60 I HN 0.627 nan 8.210 nan 0.000 0.467 61 A N 7.201 129.598 122.820 -0.705 0.000 2.303 61 A HA 0.789 5.111 4.320 0.003 0.000 0.320 61 A C -0.971 176.282 177.584 -0.551 0.000 1.192 61 A CA -0.321 51.436 52.037 -0.467 0.000 0.821 61 A CB 0.391 19.147 19.000 -0.406 0.000 1.188 61 A HN 0.514 nan 8.150 nan 0.000 0.492 62 F N 1.391 121.199 119.950 -0.236 0.000 2.420 62 F HA 0.600 5.128 4.527 0.002 0.000 0.342 62 F C 0.877 176.571 175.800 -0.176 0.000 1.113 62 F CA -0.240 57.644 58.000 -0.193 0.000 1.059 62 F CB 1.764 40.651 39.000 -0.187 0.000 1.128 62 F HN 0.494 nan 8.300 nan 0.000 0.475 63 R N 4.154 124.658 120.500 0.008 0.000 2.467 63 R HA 0.355 4.697 4.340 0.003 0.000 0.299 63 R C 0.462 176.751 176.300 -0.019 0.000 1.120 63 R CA -0.404 55.677 56.100 -0.033 0.000 0.940 63 R CB 1.308 31.564 30.300 -0.074 0.000 1.161 63 R HN 0.764 nan 8.270 nan 0.000 0.506 64 L N 2.032 123.239 121.223 -0.027 0.000 2.046 64 L HA -0.258 4.084 4.340 0.003 0.000 0.208 64 L C 2.675 179.529 176.870 -0.026 0.000 1.077 64 L CA 1.330 56.153 54.840 -0.029 0.000 0.747 64 L CB -0.242 41.784 42.059 -0.056 0.000 0.896 64 L HN 0.633 nan 8.230 nan 0.000 0.432 65 Q N 0.479 120.259 119.800 -0.033 0.000 2.224 65 Q HA -0.216 4.126 4.340 0.003 0.000 0.203 65 Q C 1.266 177.250 176.000 -0.026 0.000 0.970 65 Q CA 1.577 57.362 55.803 -0.030 0.000 0.865 65 Q CB -0.238 28.480 28.738 -0.033 0.000 0.922 65 Q HN 0.597 nan 8.270 nan 0.000 0.445 66 E N 0.566 120.748 120.200 -0.030 0.000 2.452 66 E HA 0.005 4.357 4.350 0.003 0.000 0.197 66 E C -0.286 176.304 176.600 -0.017 0.000 1.022 66 E CA 0.067 56.450 56.400 -0.029 0.000 0.890 66 E CB 0.092 29.765 29.700 -0.044 0.000 0.918 66 E HN 0.393 nan 8.360 nan 0.000 0.496 67 N N 0.888 119.583 118.700 -0.009 0.000 2.696 67 N HA -0.179 4.563 4.740 0.003 0.000 0.256 67 N C -1.556 173.961 175.510 0.012 0.000 1.031 67 N CA 0.570 53.626 53.050 0.011 0.000 0.730 67 N CB -0.952 37.542 38.487 0.013 0.000 0.894 67 N HN 0.093 nan 8.380 nan 0.000 0.544 68 V N 0.899 120.811 119.914 -0.003 0.000 3.204 68 V HA 0.721 4.843 4.120 0.003 0.000 0.298 68 V C -1.259 174.778 176.094 -0.096 0.000 1.328 68 V CA -0.954 61.329 62.300 -0.027 0.000 1.035 68 V CB 1.681 33.477 31.823 -0.044 0.000 1.095 68 V HN 0.159 nan 8.190 nan 0.000 0.442 69 I N 5.685 126.159 120.570 -0.160 0.000 2.406 69 I HA 0.578 4.750 4.170 0.003 0.000 0.290 69 I C -0.547 175.243 176.117 -0.545 0.000 0.999 69 I CA -0.407 60.617 61.300 -0.461 0.000 1.124 69 I CB 1.641 39.341 38.000 -0.500 0.000 1.289 69 I HN 0.296 nan 8.210 nan 0.000 0.441 70 I N 6.562 126.708 120.570 -0.706 0.000 2.378 70 I HA 0.398 4.570 4.170 0.003 0.000 0.291 70 I C -0.607 175.042 176.117 -0.780 0.000 0.992 70 I CA -0.854 60.125 61.300 -0.535 0.000 1.154 70 I CB 0.680 38.455 38.000 -0.375 0.000 1.315 70 I HN 0.245 nan 8.210 nan 0.000 0.448 71 F N 5.250 125.095 119.950 -0.175 0.000 2.458 71 F HA 0.581 5.109 4.527 0.003 0.000 0.336 71 F C 0.509 176.265 175.800 -0.074 0.000 1.114 71 F CA -0.448 57.406 58.000 -0.244 0.000 0.987 71 F CB 1.454 40.284 39.000 -0.284 0.000 1.130 71 F HN 0.433 nan 8.300 nan 0.000 0.458 72 N N 0.139 118.859 118.700 0.033 0.000 3.106 72 N HA 0.602 5.344 4.740 0.003 0.000 0.253 72 N C -1.625 174.136 175.510 0.419 0.000 1.506 72 N CA -0.523 52.702 53.050 0.293 0.000 0.876 72 N CB 2.275 40.875 38.487 0.188 0.000 1.452 72 N HN 0.465 nan 8.380 nan 0.000 0.542 73 S N -0.643 115.368 115.700 0.518 0.000 2.651 73 S HA 0.903 5.376 4.470 0.003 0.000 0.279 73 S C -1.223 173.453 174.600 0.126 0.000 1.148 73 S CA -0.773 57.646 58.200 0.365 0.000 0.837 73 S CB 2.589 65.994 63.200 0.342 0.000 1.138 73 S HN 0.803 nan 8.310 nan 0.000 0.478 74 R N -0.104 120.340 120.500 -0.093 0.000 2.828 74 R HA 0.299 4.641 4.340 0.003 0.000 0.280 74 R C -2.143 174.074 176.300 -0.138 0.000 1.020 74 R CA -0.904 55.020 56.100 -0.293 0.000 0.855 74 R CB 0.348 30.082 30.300 -0.942 0.000 1.278 74 R HN 0.430 nan 8.270 nan 0.000 0.495 75 Q N 1.371 121.099 119.800 -0.120 0.000 2.259 75 Q HA 0.248 4.590 4.340 0.003 0.000 0.246 75 Q C -1.700 174.289 176.000 -0.019 0.000 0.920 75 Q CA -2.155 53.638 55.803 -0.017 0.000 0.895 75 Q CB 1.398 30.125 28.738 -0.018 0.000 1.220 75 Q HN 0.491 nan 8.270 nan 0.000 0.439 76 P HA -0.152 nan 4.420 nan 0.000 0.219 76 P C -0.138 177.180 177.300 0.031 0.000 1.146 76 P CA 1.416 64.596 63.100 0.133 0.000 0.808 76 P CB 0.499 32.273 31.700 0.123 0.000 0.779 77 D N -0.839 119.558 120.400 -0.004 0.000 2.431 77 D HA 0.170 4.812 4.640 0.003 0.000 0.213 77 D C 1.219 177.492 176.300 -0.044 0.000 1.130 77 D CA 0.120 54.110 54.000 -0.018 0.000 0.834 77 D CB 1.000 41.797 40.800 -0.005 0.000 0.985 77 D HN 0.173 nan 8.370 nan 0.000 0.504 78 G N 1.795 110.546 108.800 -0.082 0.000 2.820 78 G HA2 0.507 4.469 3.960 0.003 0.000 0.291 78 G HA3 0.507 4.469 3.960 0.003 0.000 0.291 78 G C -2.624 172.176 174.900 -0.166 0.000 1.323 78 G CA -1.004 44.038 45.100 -0.096 0.000 1.055 78 G HN -0.176 nan 8.290 nan 0.000 0.520 79 P HA 0.212 nan 4.420 nan 0.000 0.281 79 P C -0.849 176.363 177.300 -0.147 0.000 1.249 79 P CA -0.635 62.405 63.100 -0.100 0.000 0.810 79 P CB 1.228 32.924 31.700 -0.006 0.000 1.008 80 W N 1.107 122.379 121.300 -0.048 0.000 2.170 80 W HA 0.078 4.739 4.660 0.003 0.000 0.342 80 W C 1.094 177.606 176.519 -0.012 0.000 1.294 80 W CA -0.126 57.186 57.345 -0.054 0.000 1.246 80 W CB -0.068 29.347 29.460 -0.076 0.000 1.156 80 W HN 0.239 nan 8.180 nan 0.000 0.572 81 L N 1.582 122.966 121.223 0.268 0.000 2.945 81 L HA 0.338 4.680 4.340 0.003 0.000 0.171 81 L C 0.120 177.098 176.870 0.180 0.000 1.669 81 L CA -1.112 53.835 54.840 0.178 0.000 1.963 81 L CB -0.851 41.298 42.059 0.151 0.000 2.719 81 L HN -0.063 nan 8.230 nan 0.000 0.570 82 V N 0.938 120.937 119.914 0.142 0.000 2.415 82 V HA 0.028 4.150 4.120 0.003 0.000 0.267 82 V C 0.145 176.328 176.094 0.148 0.000 1.042 82 V CA -0.161 62.208 62.300 0.114 0.000 1.000 82 V CB -0.077 31.788 31.823 0.069 0.000 1.015 82 V HN 0.481 nan 8.190 nan 0.000 0.478 83 E N 4.083 124.355 120.200 0.120 0.000 2.384 83 E HA 0.144 4.496 4.350 0.003 0.000 0.266 83 E C -0.316 176.366 176.600 0.137 0.000 1.012 83 E CA -0.249 56.220 56.400 0.114 0.000 0.901 83 E CB 0.576 30.293 29.700 0.028 0.000 0.967 83 E HN 0.519 nan 8.360 nan 0.000 0.435 84 Q N 2.756 122.690 119.800 0.223 0.000 2.322 84 Q HA 0.374 4.716 4.340 0.003 0.000 0.265 84 Q C -0.520 175.634 176.000 0.257 0.000 0.985 84 Q CA -0.286 55.667 55.803 0.251 0.000 0.849 84 Q CB 1.782 30.753 28.738 0.388 0.000 1.274 84 Q HN 0.396 nan 8.270 nan 0.000 0.449 85 R N 0.682 121.284 120.500 0.170 0.000 2.740 85 R HA 0.764 5.107 4.340 0.003 0.000 0.282 85 R C -0.837 175.553 176.300 0.150 0.000 0.969 85 R CA -0.912 55.267 56.100 0.132 0.000 0.918 85 R CB 1.943 32.270 30.300 0.046 0.000 1.175 85 R HN 0.240 nan 8.270 nan 0.000 0.464 86 V N 1.773 121.780 119.914 0.154 0.000 2.524 86 V HA 0.229 4.351 4.120 0.003 0.000 0.297 86 V C -0.259 175.882 176.094 0.080 0.000 1.035 86 V CA -0.691 61.693 62.300 0.139 0.000 0.867 86 V CB 1.889 33.853 31.823 0.234 0.000 1.004 86 V HN 0.793 nan 8.190 nan 0.000 0.426 87 S N 2.741 118.477 115.700 0.059 0.000 2.652 87 S HA 0.465 4.937 4.470 0.003 0.000 0.270 87 S C 0.016 174.653 174.600 0.060 0.000 1.243 87 S CA -0.190 58.038 58.200 0.046 0.000 0.999 87 S CB 0.529 63.749 63.200 0.034 0.000 0.973 87 S HN 0.978 nan 8.310 nan 0.000 0.544 88 D N 0.309 120.745 120.400 0.060 0.000 3.585 88 D HA -0.118 4.525 4.640 0.003 0.000 0.251 88 D C 0.597 176.970 176.300 0.120 0.000 1.065 88 D CA 0.094 54.140 54.000 0.076 0.000 1.048 88 D CB -0.969 39.871 40.800 0.067 0.000 0.952 88 D HN 0.224 nan 8.370 nan 0.000 0.421 89 V N 2.373 122.373 119.914 0.142 0.000 2.295 89 V HA -0.247 3.875 4.120 0.003 0.000 0.246 89 V C 2.772 179.066 176.094 0.333 0.000 1.049 89 V CA 2.559 65.012 62.300 0.254 0.000 1.024 89 V CB -0.704 31.255 31.823 0.226 0.000 0.648 89 V HN 0.664 nan 8.190 nan 0.000 0.447 90 A N 0.686 123.628 122.820 0.204 0.000 1.892 90 A HA -0.327 3.995 4.320 0.003 0.000 0.218 90 A C 2.212 179.931 177.584 0.225 0.000 1.188 90 A CA 2.238 54.392 52.037 0.195 0.000 0.631 90 A CB -0.952 18.106 19.000 0.095 0.000 0.822 90 A HN 0.598 nan 8.150 nan 0.000 0.447 91 N N -0.370 118.425 118.700 0.159 0.000 2.192 91 N HA -0.209 4.533 4.740 0.003 0.000 0.188 91 N C 1.598 177.183 175.510 0.125 0.000 1.013 91 N CA 1.753 54.877 53.050 0.122 0.000 0.863 91 N CB -0.223 38.316 38.487 0.086 0.000 0.990 91 N HN 0.502 nan 8.380 nan 0.000 0.430 92 Q N -0.548 119.340 119.800 0.147 0.000 2.167 92 Q HA -0.054 4.288 4.340 0.003 0.000 0.202 92 Q C 1.242 177.198 176.000 -0.072 0.000 0.970 92 Q CA 0.975 56.788 55.803 0.018 0.000 0.855 92 Q CB -0.433 28.281 28.738 -0.040 0.000 0.911 92 Q HN 0.493 nan 8.270 nan 0.000 0.438 93 F N 0.493 120.506 119.950 0.105 0.000 2.727 93 F HA 0.346 4.874 4.527 0.002 0.000 0.302 93 F C 0.982 176.824 175.800 0.069 0.000 1.097 93 F CA -0.537 57.520 58.000 0.094 0.000 1.330 93 F CB -0.204 38.853 39.000 0.095 0.000 1.084 93 F HN -0.188 nan 8.300 nan 0.000 0.578 94 A N 0.391 123.335 122.820 0.208 0.000 2.565 94 A HA 0.376 4.698 4.320 0.003 0.000 0.237 94 A C 1.569 179.218 177.584 0.109 0.000 1.053 94 A CA 1.092 53.211 52.037 0.137 0.000 0.755 94 A CB -0.657 18.402 19.000 0.099 0.000 0.980 94 A HN 0.923 nan 8.150 nan 0.000 0.506 95 G N 0.898 109.753 108.800 0.093 0.000 2.313 95 G HA2 -0.165 3.797 3.960 0.003 0.000 0.215 95 G HA3 -0.165 3.797 3.960 0.003 0.000 0.215 95 G C -0.049 174.899 174.900 0.080 0.000 1.023 95 G CA 0.261 45.407 45.100 0.075 0.000 0.626 95 G HN 1.012 nan 8.290 nan 0.000 0.503 96 I N 2.068 122.702 120.570 0.107 0.000 2.498 96 I HA 0.652 4.825 4.170 0.003 0.000 0.290 96 I C -1.001 175.183 176.117 0.112 0.000 1.032 96 I CA -0.695 60.668 61.300 0.106 0.000 1.073 96 I CB 2.119 40.191 38.000 0.121 0.000 1.251 96 I HN 0.088 nan 8.210 nan 0.000 0.426 97 D N 2.822 123.269 120.400 0.078 0.000 2.374 97 D HA 0.665 5.307 4.640 0.003 0.000 0.239 97 D C 0.847 177.177 176.300 0.050 0.000 0.991 97 D CA 0.159 54.194 54.000 0.058 0.000 0.960 97 D CB 1.749 42.572 40.800 0.039 0.000 1.284 97 D HN 0.776 nan 8.370 nan 0.000 0.512 98 G N 0.386 109.205 108.800 0.033 0.000 2.189 98 G HA2 -0.293 3.669 3.960 0.003 0.000 0.267 98 G HA3 -0.293 3.669 3.960 0.003 0.000 0.267 98 G C 0.083 175.009 174.900 0.044 0.000 0.975 98 G CA 1.349 46.468 45.100 0.030 0.000 0.644 98 G HN 0.739 nan 8.290 nan 0.000 0.537 99 K N -2.351 118.088 120.400 0.065 0.000 2.672 99 K HA 0.828 5.150 4.320 0.003 0.000 0.295 99 K C -0.756 175.916 176.600 0.119 0.000 1.042 99 K CA -0.565 55.768 56.287 0.076 0.000 0.869 99 K CB 0.866 33.411 32.500 0.074 0.000 1.541 99 K HN 1.680 nan 8.250 nan 0.000 0.396 100 A N 0.802 123.676 122.820 0.091 0.000 2.586 100 A HA 0.689 5.011 4.320 0.003 0.000 0.291 100 A C -1.706 175.850 177.584 -0.048 0.000 1.062 100 A CA -0.864 51.254 52.037 0.134 0.000 0.666 100 A CB 1.600 20.836 19.000 0.394 0.000 1.281 100 A HN 0.933 nan 8.150 nan 0.000 0.421 101 M N 0.102 119.655 119.600 -0.077 0.000 2.433 101 M HA 0.800 5.282 4.480 0.003 0.000 0.290 101 M C -1.987 174.193 176.300 -0.200 0.000 1.173 101 M CA -0.773 54.347 55.300 -0.300 0.000 0.905 101 M CB 2.080 34.438 32.600 -0.404 0.000 1.692 101 M HN 0.417 nan 8.290 nan 0.000 0.462 102 V N 2.174 121.972 119.914 -0.193 0.000 2.407 102 V HA 0.546 4.668 4.120 0.003 0.000 0.291 102 V C -0.382 175.711 176.094 -0.002 0.000 1.018 102 V CA -0.278 62.021 62.300 -0.002 0.000 0.842 102 V CB 1.831 33.743 31.823 0.148 0.000 0.996 102 V HN 1.014 nan 8.190 nan 0.000 0.426 103 T N 4.401 118.932 114.554 -0.039 0.000 2.824 103 T HA 0.642 4.994 4.350 0.003 0.000 0.280 103 T C -0.398 174.253 174.700 -0.081 0.000 0.995 103 T CA -0.432 61.586 62.100 -0.137 0.000 1.009 103 T CB 1.802 70.529 68.868 -0.236 0.000 0.955 103 T HN 0.339 nan 8.240 nan 0.000 0.452 104 V N 4.043 123.864 119.914 -0.156 0.000 2.444 104 V HA 0.490 4.612 4.120 0.003 0.000 0.294 104 V C -0.959 175.032 176.094 -0.170 0.000 1.022 104 V CA -0.895 61.368 62.300 -0.060 0.000 0.850 104 V CB 0.848 32.656 31.823 -0.025 0.000 0.992 104 V HN 0.780 nan 8.190 nan 0.000 0.426 105 F N 2.491 122.414 119.950 -0.045 0.000 2.420 105 F HA 0.443 4.973 4.527 0.005 0.000 0.342 105 F C 0.449 176.127 175.800 -0.202 0.000 1.113 105 F CA -0.585 57.316 58.000 -0.165 0.000 1.059 105 F CB 1.264 40.059 39.000 -0.341 0.000 1.128 105 F HN 0.421 nan 8.300 nan 0.000 0.475 106 D N 2.646 123.104 120.400 0.097 0.000 2.396 106 D HA 0.109 4.751 4.640 0.003 0.000 0.225 106 D C 0.367 176.676 176.300 0.015 0.000 1.121 106 D CA -0.112 53.959 54.000 0.120 0.000 0.853 106 D CB 0.253 41.189 40.800 0.225 0.000 1.043 106 D HN 0.457 nan 8.370 nan 0.000 0.500 107 H N 2.875 121.983 119.070 0.063 0.000 2.517 107 H HA 0.248 4.806 4.556 0.004 0.000 0.282 107 H C 1.667 176.971 175.328 -0.040 0.000 1.023 107 H CA 0.479 56.539 56.048 0.021 0.000 1.169 107 H CB 0.678 30.447 29.762 0.012 0.000 1.454 107 H HN 0.719 nan 8.280 nan 0.000 0.556 108 G N 1.790 110.587 108.800 -0.006 0.000 4.526 108 G HA2 -0.391 3.571 3.960 0.003 0.000 0.217 108 G HA3 -0.391 3.571 3.960 0.003 0.000 0.217 108 G C 1.261 176.101 174.900 -0.099 0.000 1.428 108 G CA 0.552 45.625 45.100 -0.046 0.000 0.928 108 G HN 0.528 nan 8.290 nan 0.000 0.639 109 D N 1.267 121.633 120.400 -0.057 0.000 2.327 109 D HA 0.176 4.818 4.640 0.003 0.000 0.205 109 D C 0.926 177.172 176.300 -0.091 0.000 0.989 109 D CA 0.997 54.957 54.000 -0.068 0.000 0.873 109 D CB 0.285 41.062 40.800 -0.038 0.000 0.955 109 D HN 0.595 nan 8.370 nan 0.000 0.515 110 K N -0.979 119.377 120.400 -0.072 0.000 2.509 110 K HA 0.414 4.736 4.320 0.003 0.000 0.266 110 K C -1.527 175.043 176.600 -0.049 0.000 0.987 110 K CA -0.773 55.498 56.287 -0.027 0.000 0.868 110 K CB 2.173 34.714 32.500 0.068 0.000 1.421 110 K HN -0.099 nan 8.250 nan 0.000 0.444 111 Y N 1.103 121.504 120.300 0.169 0.000 2.341 111 Y HA 0.196 4.748 4.550 0.003 0.000 0.338 111 Y C -0.123 175.823 175.900 0.077 0.000 0.965 111 Y CA -0.700 57.460 58.100 0.099 0.000 1.108 111 Y CB 2.211 40.752 38.460 0.135 0.000 1.180 111 Y HN 0.379 nan 8.280 nan 0.000 0.458 112 Q N 3.765 123.682 119.800 0.194 0.000 2.331 112 Q HA 0.464 4.806 4.340 0.003 0.000 0.257 112 Q C -1.565 174.565 176.000 0.217 0.000 0.957 112 Q CA -0.607 55.307 55.803 0.185 0.000 0.923 112 Q CB 1.112 29.972 28.738 0.203 0.000 1.212 112 Q HN 0.533 nan 8.270 nan 0.000 0.443 113 V N 4.733 124.707 119.914 0.100 0.000 2.394 113 V HA 0.392 4.514 4.120 0.003 0.000 0.282 113 V C -0.318 175.843 176.094 0.110 0.000 1.031 113 V CA -0.587 61.773 62.300 0.099 0.000 0.881 113 V CB 1.595 33.450 31.823 0.053 0.000 0.982 113 V HN 0.550 nan 8.190 nan 0.000 0.451 114 V N 6.267 126.266 119.914 0.142 0.000 2.483 114 V HA 0.498 4.620 4.120 0.003 0.000 0.297 114 V C -0.573 175.546 176.094 0.043 0.000 1.027 114 V CA -0.561 61.808 62.300 0.114 0.000 0.855 114 V CB 1.735 33.689 31.823 0.218 0.000 0.995 114 V HN 0.646 nan 8.190 nan 0.000 0.424 115 I N 6.047 126.605 120.570 -0.020 0.000 2.312 115 I HA 0.502 4.674 4.170 0.003 0.000 0.290 115 I C 0.768 176.826 176.117 -0.098 0.000 1.008 115 I CA 0.496 61.719 61.300 -0.129 0.000 1.226 115 I CB 0.397 38.188 38.000 -0.349 0.000 1.371 115 I HN 0.715 nan 8.210 nan 0.000 0.468 116 N N 4.710 123.373 118.700 -0.061 0.000 1.629 116 N HA -0.311 4.431 4.740 0.003 0.000 0.153 116 N C 0.849 176.370 175.510 0.019 0.000 0.652 116 N CA 2.019 55.066 53.050 -0.006 0.000 1.156 116 N CB -0.467 38.029 38.487 0.016 0.000 1.324 116 N HN 0.720 nan 8.380 nan 0.000 0.449 117 E N 1.193 121.408 120.200 0.025 0.000 2.489 117 E HA 0.121 4.473 4.350 0.003 0.000 0.204 117 E C 0.208 176.826 176.600 0.031 0.000 1.006 117 E CA -0.067 56.356 56.400 0.038 0.000 0.936 117 E CB 0.668 30.391 29.700 0.037 0.000 1.002 117 E HN 0.265 nan 8.360 nan 0.000 0.488 118 K N 1.986 122.394 120.400 0.014 0.000 2.234 118 K HA 0.168 4.490 4.320 0.003 0.000 0.277 118 K C -0.706 175.902 176.600 0.014 0.000 1.038 118 K CA -0.149 56.143 56.287 0.009 0.000 0.888 118 K CB 1.062 33.561 32.500 -0.002 0.000 1.091 118 K HN -0.237 nan 8.250 nan 0.000 0.467 119 T N 3.614 118.180 114.554 0.019 0.000 2.769 119 T HA -0.022 4.330 4.350 0.003 0.000 0.293 119 T C 1.018 175.720 174.700 0.004 0.000 0.931 119 T CA -0.211 61.902 62.100 0.022 0.000 1.139 119 T CB 1.081 69.954 68.868 0.009 0.000 0.881 119 T HN 0.509 nan 8.240 nan 0.000 0.532 120 V N 4.960 124.874 119.914 0.000 0.000 2.878 120 V HA 0.391 4.513 4.120 0.003 0.000 0.250 120 V C 0.322 176.366 176.094 -0.084 0.000 1.075 120 V CA 0.912 63.210 62.300 -0.004 0.000 1.096 120 V CB -0.033 31.832 31.823 0.071 0.000 0.724 120 V HN 0.775 nan 8.190 nan 0.000 0.467 121 I N -0.567 119.907 120.570 -0.159 0.000 2.800 121 I HA 0.380 4.552 4.170 0.003 0.000 0.294 121 I C -1.533 174.502 176.117 -0.136 0.000 1.538 121 I CA -0.448 60.711 61.300 -0.236 0.000 1.010 121 I CB 2.093 39.717 38.000 -0.627 0.000 1.381 121 I HN -0.101 nan 8.210 nan 0.000 0.462 122 Q N 5.682 125.442 119.800 -0.065 0.000 2.509 122 Q HA 0.232 4.574 4.340 0.003 0.000 0.236 122 Q C -1.582 174.437 176.000 0.031 0.000 1.073 122 Q CA -0.370 55.443 55.803 0.016 0.000 0.867 122 Q CB 0.998 29.742 28.738 0.011 0.000 1.181 122 Q HN 0.612 nan 8.270 nan 0.000 0.526 123 Y N 2.129 122.384 120.300 -0.076 0.000 2.486 123 Y HA 0.095 4.648 4.550 0.004 0.000 0.348 123 Y C -0.035 175.882 175.900 0.028 0.000 1.000 123 Y CA -0.047 58.028 58.100 -0.043 0.000 1.253 123 Y CB 0.753 39.192 38.460 -0.035 0.000 1.140 123 Y HN 0.260 nan 8.280 nan 0.000 0.526 124 T N 7.354 121.709 114.554 -0.333 0.000 2.834 124 T HA 0.099 4.451 4.350 0.003 0.000 0.298 124 T C -0.091 174.331 174.700 -0.464 0.000 0.966 124 T CA -0.403 61.527 62.100 -0.284 0.000 1.141 124 T CB 0.113 68.847 68.868 -0.223 0.000 0.905 124 T HN 0.539 nan 8.240 nan 0.000 0.535 125 K N 3.056 123.348 120.400 -0.180 0.000 2.436 125 K HA 0.047 4.370 4.320 0.003 0.000 0.275 125 K C 1.244 177.812 176.600 -0.053 0.000 0.999 125 K CA 0.028 56.296 56.287 -0.031 0.000 0.980 125 K CB 0.597 33.083 32.500 -0.023 0.000 0.919 125 K HN 0.661 nan 8.250 nan 0.000 0.484 126 Q N 1.262 121.102 119.800 0.066 0.000 2.392 126 Q HA 0.189 4.531 4.340 0.003 0.000 0.219 126 Q C 0.033 176.088 176.000 0.092 0.000 0.895 126 Q CA 0.522 56.362 55.803 0.061 0.000 0.929 126 Q CB 0.561 29.371 28.738 0.121 0.000 1.077 126 Q HN 0.512 nan 8.270 nan 0.000 0.532 127 I N 1.013 121.667 120.570 0.140 0.000 2.571 127 I HA 0.180 4.352 4.170 0.003 0.000 0.289 127 I C -0.278 175.911 176.117 0.120 0.000 1.115 127 I CA -0.723 60.649 61.300 0.120 0.000 1.045 127 I CB 2.179 40.263 38.000 0.140 0.000 1.238 127 I HN -0.042 nan 8.210 nan 0.000 0.424 128 S N 3.903 119.646 115.700 0.071 0.000 2.707 128 S HA 0.988 5.460 4.470 0.003 0.000 0.276 128 S C 0.131 174.774 174.600 0.073 0.000 1.179 128 S CA -0.102 58.127 58.200 0.048 0.000 0.992 128 S CB 1.987 65.197 63.200 0.016 0.000 1.030 128 S HN 1.279 nan 8.310 nan 0.000 0.554 129 G N -0.773 108.065 108.800 0.063 0.000 2.355 129 G HA2 0.284 4.246 3.960 0.003 0.000 0.619 129 G HA3 0.284 4.246 3.960 0.003 0.000 0.619 129 G C -1.793 173.167 174.900 0.100 0.000 1.337 129 G CA -1.003 44.143 45.100 0.077 0.000 0.993 129 G HN 0.758 nan 8.290 nan 0.000 0.599 130 L N 0.554 121.830 121.223 0.090 0.000 2.375 130 L HA 0.608 4.950 4.340 0.003 0.000 0.271 130 L C 1.208 178.143 176.870 0.108 0.000 1.107 130 L CA -0.211 54.687 54.840 0.097 0.000 0.806 130 L CB 1.439 43.541 42.059 0.071 0.000 1.146 130 L HN 0.589 nan 8.230 nan 0.000 0.447 131 T N 0.972 115.595 114.554 0.114 0.000 2.749 131 T HA 0.217 4.570 4.350 0.003 0.000 0.295 131 T C 0.872 175.608 174.700 0.060 0.000 0.936 131 T CA -0.262 61.895 62.100 0.096 0.000 1.060 131 T CB 0.762 69.679 68.868 0.081 0.000 0.904 131 T HN 0.686 nan 8.240 nan 0.000 0.500 132 S N 1.826 117.563 115.700 0.061 0.000 2.520 132 S HA 0.223 4.695 4.470 0.003 0.000 0.219 132 S C 0.772 175.371 174.600 -0.002 0.000 1.028 132 S CA -0.541 57.676 58.200 0.027 0.000 0.921 132 S CB 0.355 63.572 63.200 0.029 0.000 0.844 132 S HN 0.829 nan 8.310 nan 0.000 0.495 133 S N 0.565 116.291 115.700 0.043 0.000 2.596 133 S HA 0.803 5.275 4.470 0.003 0.000 0.270 133 S C -1.461 173.233 174.600 0.157 0.000 1.155 133 S CA -1.018 57.197 58.200 0.025 0.000 0.827 133 S CB 1.314 64.501 63.200 -0.023 0.000 1.130 133 S HN 0.152 nan 8.310 nan 0.000 0.467 134 L N 1.196 122.498 121.223 0.132 0.000 2.376 134 L HA 0.905 5.247 4.340 0.003 0.000 0.258 134 L C -0.610 176.434 176.870 0.290 0.000 1.013 134 L CA -0.802 54.186 54.840 0.248 0.000 0.822 134 L CB 2.452 44.613 42.059 0.171 0.000 1.388 134 L HN 1.067 nan 8.230 nan 0.000 0.413 135 S N -0.004 115.914 115.700 0.364 0.000 2.556 135 S HA 0.662 5.134 4.470 0.003 0.000 0.271 135 S C -1.759 173.036 174.600 0.324 0.000 1.135 135 S CA -0.696 57.700 58.200 0.327 0.000 0.858 135 S CB 2.144 65.568 63.200 0.374 0.000 1.114 135 S HN 0.573 nan 8.310 nan 0.000 0.468 136 Y N 2.304 122.691 120.300 0.144 0.000 2.349 136 Y HA 0.598 5.149 4.550 0.001 0.000 0.324 136 Y C -1.634 174.325 175.900 0.099 0.000 1.005 136 Y CA -1.187 56.972 58.100 0.099 0.000 1.240 136 Y CB 0.977 39.510 38.460 0.121 0.000 1.117 136 Y HN 0.807 nan 8.280 nan 0.000 0.463 137 N N 4.572 123.195 118.700 -0.128 0.000 2.362 137 N HA 0.868 5.610 4.740 0.003 0.000 0.298 137 N C -1.166 174.144 175.510 -0.334 0.000 1.048 137 N CA -0.121 52.792 53.050 -0.228 0.000 0.858 137 N CB 2.014 40.489 38.487 -0.020 0.000 1.218 137 N HN 0.856 nan 8.380 nan 0.000 0.488 138 A N 0.070 122.680 122.820 -0.350 0.000 2.481 138 A HA 0.512 4.834 4.320 0.003 0.000 0.295 138 A C -0.481 176.988 177.584 -0.193 0.000 0.986 138 A CA -0.786 51.097 52.037 -0.255 0.000 0.617 138 A CB 0.228 19.051 19.000 -0.295 0.000 1.364 138 A HN 0.576 nan 8.150 nan 0.000 0.452 139 T N -1.734 112.748 114.554 -0.119 0.000 2.923 139 T HA 0.611 4.963 4.350 0.003 0.000 0.281 139 T C 0.522 175.187 174.700 -0.058 0.000 0.995 139 T CA 0.009 62.062 62.100 -0.078 0.000 0.985 139 T CB 1.270 70.105 68.868 -0.056 0.000 1.114 139 T HN 0.488 nan 8.240 nan 0.000 0.548 140 E N 0.672 120.851 120.200 -0.034 0.000 2.106 140 E HA -0.115 4.237 4.350 0.003 0.000 0.192 140 E C 2.152 178.743 176.600 -0.014 0.000 0.984 140 E CA 1.250 57.642 56.400 -0.012 0.000 0.806 140 E CB -0.001 29.696 29.700 -0.005 0.000 0.750 140 E HN 0.842 nan 8.360 nan 0.000 0.458 141 E N -0.033 120.152 120.200 -0.024 0.000 2.170 141 E HA -0.066 4.286 4.350 0.003 0.000 0.191 141 E C 1.672 178.249 176.600 -0.039 0.000 0.981 141 E CA 1.313 57.696 56.400 -0.027 0.000 0.830 141 E CB -0.456 29.229 29.700 -0.025 0.000 0.775 141 E HN 0.217 nan 8.360 nan 0.000 0.470 142 T N -1.681 112.843 114.554 -0.050 0.000 3.092 142 T HA 0.187 4.539 4.350 0.003 0.000 0.258 142 T C 0.761 175.407 174.700 -0.091 0.000 1.031 142 T CA -0.229 61.831 62.100 -0.066 0.000 0.925 142 T CB 0.262 69.093 68.868 -0.063 0.000 1.036 142 T HN 0.026 nan 8.240 nan 0.000 0.544 143 S N 1.296 116.949 115.700 -0.079 0.000 2.592 143 S HA 0.389 4.861 4.470 0.003 0.000 0.271 143 S C 1.342 175.841 174.600 -0.169 0.000 1.326 143 S CA -0.811 57.330 58.200 -0.099 0.000 1.024 143 S CB 0.135 63.340 63.200 0.008 0.000 0.921 143 S HN 0.517 nan 8.310 nan 0.000 0.527 144 I N 0.429 120.777 120.570 -0.370 0.000 3.728 144 I HA 0.362 4.534 4.170 0.003 0.000 0.307 144 I C -0.554 175.315 176.117 -0.413 0.000 1.276 144 I CA -0.062 60.927 61.300 -0.518 0.000 1.285 144 I CB -0.050 37.428 38.000 -0.870 0.000 1.038 144 I HN 0.244 nan 8.210 nan 0.000 0.445 145 F N 1.558 121.443 119.950 -0.109 0.000 2.572 145 F HA 0.521 5.050 4.527 0.003 0.000 0.342 145 F C 1.037 176.844 175.800 0.011 0.000 1.064 145 F CA -2.016 55.928 58.000 -0.092 0.000 1.008 145 F CB 0.996 39.890 39.000 -0.177 0.000 1.303 145 F HN -0.083 nan 8.300 nan 0.000 0.492 146 S N -0.974 114.857 115.700 0.219 0.000 2.576 146 S HA 0.055 4.527 4.470 0.003 0.000 0.272 146 S C 0.963 175.694 174.600 0.219 0.000 1.352 146 S CA -0.112 58.176 58.200 0.147 0.000 1.021 146 S CB 0.557 63.803 63.200 0.078 0.000 0.887 146 S HN 0.627 nan 8.310 nan 0.000 0.542 147 T N 0.837 115.497 114.554 0.176 0.000 2.685 147 T HA -0.074 4.278 4.350 0.003 0.000 0.268 147 T C 0.650 175.517 174.700 0.278 0.000 1.034 147 T CA 1.395 63.616 62.100 0.201 0.000 1.149 147 T CB -0.293 68.643 68.868 0.113 0.000 0.860 147 T HN 0.536 nan 8.240 nan 0.000 0.449 148 V N 1.790 121.815 119.914 0.185 0.000 2.448 148 V HA 0.476 4.598 4.120 0.003 0.000 0.295 148 V C -0.326 175.808 176.094 0.067 0.000 1.025 148 V CA -0.836 61.562 62.300 0.163 0.000 0.859 148 V CB 2.004 33.891 31.823 0.106 0.000 0.988 148 V HN 0.005 nan 8.190 nan 0.000 0.431 149 V N 3.915 123.831 119.914 0.002 0.000 2.513 149 V HA 0.434 4.556 4.120 0.003 0.000 0.299 149 V C -0.038 176.076 176.094 0.034 0.000 1.035 149 V CA -0.627 61.602 62.300 -0.118 0.000 0.889 149 V CB 1.873 33.420 31.823 -0.460 0.000 0.988 149 V HN 0.964 nan 8.190 nan 0.000 0.440 150 E N 3.164 123.409 120.200 0.075 0.000 2.109 150 E HA 0.648 5.000 4.350 0.003 0.000 0.278 150 E C -0.436 176.269 176.600 0.175 0.000 0.954 150 E CA -0.538 55.930 56.400 0.114 0.000 0.779 150 E CB 1.302 31.041 29.700 0.064 0.000 1.093 150 E HN 0.858 nan 8.360 nan 0.000 0.401 151 A N 4.056 126.939 122.820 0.106 0.000 2.292 151 A HA 0.520 4.842 4.320 0.003 0.000 0.319 151 A C -0.835 176.764 177.584 0.025 0.000 1.206 151 A CA -0.620 51.386 52.037 -0.053 0.000 0.835 151 A CB 1.166 20.032 19.000 -0.224 0.000 1.164 151 A HN 0.448 nan 8.150 nan 0.000 0.505 152 V N 2.682 122.582 119.914 -0.023 0.000 2.448 152 V HA 0.607 4.729 4.120 0.003 0.000 0.295 152 V C 0.348 176.292 176.094 -0.250 0.000 1.025 152 V CA -0.227 62.008 62.300 -0.107 0.000 0.859 152 V CB 1.811 33.614 31.823 -0.033 0.000 0.988 152 V HN 1.062 nan 8.190 nan 0.000 0.431 153 T N 1.445 115.829 114.554 -0.283 0.000 2.855 153 T HA 0.718 5.070 4.350 0.003 0.000 0.281 153 T C -1.102 173.342 174.700 -0.427 0.000 1.007 153 T CA -0.547 61.411 62.100 -0.237 0.000 1.009 153 T CB 1.154 70.003 68.868 -0.032 0.000 0.983 153 T HN 0.369 nan 8.240 nan 0.000 0.455 154 Y N 1.972 122.263 120.300 -0.014 0.000 2.388 154 Y HA 0.519 5.073 4.550 0.007 0.000 0.328 154 Y C 1.047 176.954 175.900 0.012 0.000 0.963 154 Y CA -0.800 57.300 58.100 -0.000 0.000 1.240 154 Y CB 1.488 39.945 38.460 -0.005 0.000 1.118 154 Y HN 1.022 nan 8.280 nan 0.000 0.484 155 T N -1.837 112.783 114.554 0.110 0.000 2.910 155 T HA 0.650 5.002 4.350 0.003 0.000 0.287 155 T C 0.845 175.593 174.700 0.079 0.000 1.050 155 T CA -0.562 61.590 62.100 0.087 0.000 1.011 155 T CB 1.632 70.535 68.868 0.058 0.000 1.195 155 T HN 1.070 nan 8.240 nan 0.000 0.540 156 G N 0.137 108.977 108.800 0.067 0.000 2.198 156 G HA2 -0.207 3.755 3.960 0.003 0.000 0.260 156 G HA3 -0.207 3.755 3.960 0.003 0.000 0.260 156 G C 0.568 175.503 174.900 0.058 0.000 1.025 156 G CA 0.524 45.657 45.100 0.056 0.000 0.769 156 G HN 0.813 nan 8.290 nan 0.000 0.507 157 L N -0.580 120.687 121.223 0.073 0.000 2.209 157 L HA 0.344 4.686 4.340 0.003 0.000 0.207 157 L C 2.194 179.097 176.870 0.056 0.000 1.094 157 L CA 0.745 55.627 54.840 0.071 0.000 0.790 157 L CB -0.613 41.502 42.059 0.095 0.000 0.932 157 L HN 0.494 nan 8.230 nan 0.000 0.447 158 A N 1.141 123.995 122.820 0.057 0.000 2.466 158 A HA 0.435 4.757 4.320 0.003 0.000 0.238 158 A C -0.277 177.321 177.584 0.023 0.000 1.074 158 A CA 0.160 52.223 52.037 0.044 0.000 0.774 158 A CB 0.105 19.134 19.000 0.047 0.000 1.015 158 A HN 0.224 nan 8.150 nan 0.000 0.498 159 L N 1.451 122.680 121.223 0.010 0.000 2.386 159 L HA 0.394 4.736 4.340 0.003 0.000 0.271 159 L C -0.600 176.251 176.870 -0.032 0.000 0.993 159 L CA -0.792 54.038 54.840 -0.016 0.000 0.819 159 L CB 1.999 44.037 42.059 -0.036 0.000 1.294 159 L HN 0.624 nan 8.230 nan 0.000 0.414 160 E N 1.972 122.134 120.200 -0.063 0.000 2.081 160 E HA 0.195 4.547 4.350 0.003 0.000 0.281 160 E C -0.884 175.593 176.600 -0.205 0.000 0.986 160 E CA -0.083 56.230 56.400 -0.144 0.000 0.796 160 E CB 1.004 30.614 29.700 -0.151 0.000 1.085 160 E HN 0.439 nan 8.360 nan 0.000 0.398 161 H N 3.940 122.818 119.070 -0.319 0.000 2.661 161 H HA 0.171 4.729 4.556 0.004 0.000 0.290 161 H C -0.399 174.592 175.328 -0.561 0.000 1.082 161 H CA -0.610 55.219 56.048 -0.365 0.000 1.234 161 H CB 0.322 29.951 29.762 -0.223 0.000 1.387 161 H HN 0.391 nan 8.280 nan 0.000 0.476 162 H N 4.425 123.413 119.070 -0.136 0.000 2.548 162 H HA 0.157 4.715 4.556 0.003 0.000 0.331 162 H C -0.096 174.837 175.328 -0.658 0.000 1.093 162 H CA -0.052 55.801 56.048 -0.325 0.000 1.367 162 H CB 0.764 30.392 29.762 -0.223 0.000 1.455 162 H HN 0.700 nan 8.280 nan 0.000 0.519 163 H N 2.981 121.885 119.070 -0.276 0.000 2.547 163 H HA 0.226 4.785 4.556 0.004 0.000 0.342 163 H C -0.140 174.931 175.328 -0.429 0.000 1.048 163 H CA -0.575 55.255 56.048 -0.365 0.000 1.204 163 H CB 1.394 30.997 29.762 -0.265 0.000 1.493 163 H HN 0.614 nan 8.280 nan 0.000 0.511 164 H N 3.115 122.164 119.070 -0.035 0.000 2.511 164 H HA 0.254 4.812 4.556 0.003 0.000 0.328 164 H C -0.085 175.159 175.328 -0.140 0.000 1.044 164 H CA -0.429 55.617 56.048 -0.004 0.000 1.212 164 H CB 1.130 30.898 29.762 0.011 0.000 1.428 164 H HN 0.700 nan 8.280 nan 0.000 0.483 165 H N 0.000 119.160 119.070 0.150 0.000 2.539 165 H HA 0.000 4.558 4.556 0.003 0.000 0.296 165 H CA 0.000 56.100 56.048 0.087 0.000 1.023 165 H CB 0.000 29.792 29.762 0.050 0.000 1.292 165 H HN 0.000 nan 8.280 nan 0.000 0.496