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_A 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 EHHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.322 176.300 0.037 0.000 1.140 0 M CA 0.000 55.319 55.300 0.031 0.000 0.988 0 M CB 0.000 32.615 32.600 0.025 0.000 1.302 1 Q N 1.071 120.896 119.800 0.042 0.000 2.364 1 Q HA 0.659 5.002 4.340 0.005 0.000 0.267 1 Q C -0.064 175.965 176.000 0.049 0.000 0.999 1 Q CA 0.770 56.606 55.803 0.056 0.000 0.886 1 Q CB 1.152 29.929 28.738 0.064 0.000 1.243 1 Q HN 0.754 nan 8.270 nan 0.000 0.415 2 G N -0.430 108.403 108.800 0.054 0.000 2.704 2 G HA2 0.612 4.575 3.960 0.005 0.000 0.293 2 G HA3 0.612 4.575 3.960 0.005 0.000 0.293 2 G C -1.646 173.258 174.900 0.006 0.000 1.421 2 G CA -0.598 44.518 45.100 0.026 0.000 0.870 2 G HN 0.398 nan 8.290 nan 0.000 0.492 3 V N 1.715 121.602 119.914 -0.045 0.000 2.487 3 V HA 0.522 4.645 4.120 0.005 0.000 0.298 3 V C -0.661 175.331 176.094 -0.170 0.000 1.028 3 V CA -1.051 61.160 62.300 -0.149 0.000 0.860 3 V CB 1.678 33.412 31.823 -0.148 0.000 0.991 3 V HN 0.686 nan 8.190 nan 0.000 0.427 4 N N 4.340 122.917 118.700 -0.206 0.000 2.284 4 N HA 0.663 5.406 4.740 0.005 0.000 0.300 4 N C -1.247 174.036 175.510 -0.378 0.000 1.047 4 N CA -0.435 52.450 53.050 -0.274 0.000 0.821 4 N CB 2.960 41.364 38.487 -0.139 0.000 1.337 4 N HN 0.497 nan 8.380 nan 0.000 0.482 5 I N 2.255 122.497 120.570 -0.548 0.000 2.433 5 I HA 0.383 4.555 4.170 0.005 0.000 0.292 5 I C -1.207 174.551 176.117 -0.600 0.000 1.001 5 I CA -0.696 60.356 61.300 -0.412 0.000 1.119 5 I CB 1.040 38.882 38.000 -0.263 0.000 1.289 5 I HN 0.352 nan 8.210 nan 0.000 0.438 6 Y N 3.432 123.694 120.300 -0.065 0.000 2.406 6 Y HA 0.394 4.947 4.550 0.004 0.000 0.340 6 Y C -0.548 175.351 175.900 -0.000 0.000 0.975 6 Y CA -1.014 57.071 58.100 -0.025 0.000 1.056 6 Y CB 1.458 39.908 38.460 -0.015 0.000 1.210 6 Y HN 0.442 nan 8.280 nan 0.000 0.448 7 N N 3.577 122.362 118.700 0.143 0.000 2.501 7 N HA 0.407 5.150 4.740 0.005 0.000 0.245 7 N C -1.372 174.230 175.510 0.153 0.000 0.974 7 N CA -0.399 52.719 53.050 0.114 0.000 0.941 7 N CB 0.840 39.364 38.487 0.060 0.000 1.122 7 N HN 0.367 nan 8.380 nan 0.000 0.507 8 I N 1.391 122.075 120.570 0.190 0.000 2.307 8 I HA 0.266 4.439 4.170 0.005 0.000 0.289 8 I C 0.450 176.749 176.117 0.303 0.000 1.021 8 I CA -0.498 60.946 61.300 0.240 0.000 1.224 8 I CB 0.265 38.443 38.000 0.298 0.000 1.376 8 I HN 0.319 nan 8.210 nan 0.000 0.470 9 S N 4.317 120.151 115.700 0.223 0.000 2.585 9 S HA 0.444 4.917 4.470 0.005 0.000 0.273 9 S C 0.718 175.423 174.600 0.176 0.000 1.339 9 S CA -0.642 57.681 58.200 0.205 0.000 1.028 9 S CB 1.056 64.323 63.200 0.111 0.000 0.906 9 S HN 0.762 nan 8.310 nan 0.000 0.528 10 A N 1.523 124.382 122.820 0.066 0.000 2.548 10 A HA 0.469 4.792 4.320 0.005 0.000 0.247 10 A C 1.435 178.891 177.584 -0.214 0.000 1.067 10 A CA 0.309 52.113 52.037 -0.387 0.000 0.757 10 A CB -1.150 17.640 19.000 -0.350 0.000 0.996 10 A HN 1.812 nan 8.150 nan 0.000 0.504 11 G N 1.782 110.439 108.800 -0.239 0.000 2.141 11 G HA2 -0.057 3.906 3.960 0.005 0.000 0.231 11 G HA3 -0.057 3.906 3.960 0.005 0.000 0.231 11 G C 0.363 175.254 174.900 -0.015 0.000 0.984 11 G CA 0.936 45.978 45.100 -0.095 0.000 0.660 11 G HN 2.286 nan 8.290 nan 0.000 0.525 12 T N -2.149 112.419 114.554 0.022 0.000 2.888 12 T HA 0.894 5.247 4.350 0.005 0.000 0.288 12 T C -0.096 174.671 174.700 0.112 0.000 1.063 12 T CA 0.425 62.563 62.100 0.063 0.000 1.010 12 T CB 2.370 71.282 68.868 0.073 0.000 1.214 12 T HN 1.619 nan 8.240 nan 0.000 0.533 13 S N -0.647 115.113 115.700 0.100 0.000 2.618 13 S HA 0.860 5.333 4.470 0.005 0.000 0.277 13 S C -0.746 173.903 174.600 0.082 0.000 1.138 13 S CA -0.452 57.822 58.200 0.124 0.000 0.844 13 S CB 1.264 64.537 63.200 0.121 0.000 1.127 13 S HN 1.941 nan 8.310 nan 0.000 0.474 14 V N -1.772 118.178 119.914 0.059 0.000 2.971 14 V HA 0.675 4.798 4.120 0.005 0.000 0.309 14 V C -1.687 174.377 176.094 -0.051 0.000 1.130 14 V CA -0.939 61.370 62.300 0.015 0.000 0.964 14 V CB 1.856 33.697 31.823 0.030 0.000 1.029 14 V HN 0.898 nan 8.190 nan 0.000 0.427 15 D N 3.008 123.392 120.400 -0.026 0.000 2.255 15 D HA 0.525 5.168 4.640 0.005 0.000 0.249 15 D C -0.112 176.141 176.300 -0.079 0.000 1.078 15 D CA 0.009 53.987 54.000 -0.036 0.000 0.896 15 D CB 2.130 42.934 40.800 0.006 0.000 1.194 15 D HN 0.587 nan 8.370 nan 0.000 0.429 16 L N 1.359 122.514 121.223 -0.113 0.000 2.371 16 L HA 0.255 4.598 4.340 0.005 0.000 0.272 16 L C 1.541 178.472 176.870 0.102 0.000 1.124 16 L CA -0.562 54.221 54.840 -0.096 0.000 0.816 16 L CB 1.110 43.100 42.059 -0.115 0.000 1.129 16 L HN 0.455 nan 8.230 nan 0.000 0.448 17 A N 2.883 125.857 122.820 0.256 0.000 2.014 17 A HA 0.283 4.606 4.320 0.005 0.000 0.218 17 A C 0.974 178.619 177.584 0.102 0.000 1.163 17 A CA 1.204 53.334 52.037 0.156 0.000 0.652 17 A CB -0.080 19.001 19.000 0.135 0.000 0.808 17 A HN 0.724 nan 8.150 nan 0.000 0.449 18 A N 0.601 123.490 122.820 0.115 0.000 2.357 18 A HA 0.630 4.953 4.320 0.005 0.000 0.295 18 A C -2.917 174.703 177.584 0.059 0.000 1.121 18 A CA -1.729 50.352 52.037 0.073 0.000 0.742 18 A CB 0.902 19.941 19.000 0.065 0.000 1.181 18 A HN 0.142 nan 8.150 nan 0.000 0.454 19 P HA 0.151 nan 4.420 nan 0.000 0.267 19 P C -0.310 177.017 177.300 0.045 0.000 1.200 19 P CA 0.156 63.279 63.100 0.039 0.000 0.772 19 P CB 0.912 32.637 31.700 0.042 0.000 0.855 20 V N 2.886 122.827 119.914 0.046 0.000 2.406 20 V HA 0.319 4.442 4.120 0.005 0.000 0.272 20 V C 0.987 177.133 176.094 0.087 0.000 1.043 20 V CA 0.390 62.727 62.300 0.062 0.000 0.915 20 V CB 0.857 32.713 31.823 0.055 0.000 0.988 20 V HN 0.762 nan 8.190 nan 0.000 0.466 21 T N 2.869 117.474 114.554 0.084 0.000 2.773 21 T HA 0.359 4.712 4.350 0.005 0.000 0.278 21 T C 0.061 174.811 174.700 0.083 0.000 1.011 21 T CA -0.361 61.788 62.100 0.082 0.000 1.014 21 T CB 1.688 70.595 68.868 0.065 0.000 1.293 21 T HN 0.619 nan 8.240 nan 0.000 0.554 22 T N 1.548 116.142 114.554 0.066 0.000 2.905 22 T HA 0.389 4.742 4.350 0.005 0.000 0.299 22 T C 1.368 176.122 174.700 0.091 0.000 1.024 22 T CA 1.280 63.422 62.100 0.069 0.000 1.151 22 T CB -0.167 68.732 68.868 0.053 0.000 0.987 22 T HN 1.279 nan 8.240 nan 0.000 0.535 23 G N 3.051 111.928 108.800 0.129 0.000 2.195 23 G HA2 -0.199 3.764 3.960 0.005 0.000 0.246 23 G HA3 -0.199 3.764 3.960 0.005 0.000 0.246 23 G C -0.110 174.874 174.900 0.140 0.000 0.984 23 G CA -0.131 45.056 45.100 0.145 0.000 0.633 23 G HN 0.674 nan 8.290 nan 0.000 0.525 24 D N 0.095 120.566 120.400 0.118 0.000 2.340 24 D HA 0.739 5.382 4.640 0.005 0.000 0.251 24 D C 0.725 177.069 176.300 0.073 0.000 1.080 24 D CA 0.062 54.123 54.000 0.102 0.000 0.971 24 D CB 1.352 42.205 40.800 0.088 0.000 1.137 24 D HN 0.344 nan 8.370 nan 0.000 0.475 25 I N 0.099 120.698 120.570 0.049 0.000 2.769 25 I HA 0.405 4.577 4.170 0.005 0.000 0.298 25 I C -0.923 175.188 176.117 -0.010 0.000 1.128 25 I CA -1.101 60.160 61.300 -0.067 0.000 1.031 25 I CB 2.584 40.465 38.000 -0.198 0.000 1.235 25 I HN -0.048 nan 8.210 nan 0.000 0.423 26 V N 3.949 123.788 119.914 -0.126 0.000 2.686 26 V HA 0.655 4.778 4.120 0.005 0.000 0.306 26 V C -0.956 174.961 176.094 -0.295 0.000 1.065 26 V CA 0.153 62.326 62.300 -0.212 0.000 0.894 26 V CB 2.381 34.029 31.823 -0.291 0.000 1.004 26 V HN 0.835 nan 8.190 nan 0.000 0.424 27 T N 7.329 121.679 114.554 -0.340 0.000 2.841 27 T HA 0.622 4.975 4.350 0.005 0.000 0.285 27 T C -1.038 173.317 174.700 -0.575 0.000 0.991 27 T CA -0.018 61.835 62.100 -0.412 0.000 0.966 27 T CB 0.976 69.599 68.868 -0.408 0.000 0.962 27 T HN 0.417 nan 8.240 nan 0.000 0.438 28 F N 2.714 122.440 119.950 -0.373 0.000 2.410 28 F HA 0.607 5.137 4.527 0.004 0.000 0.349 28 F C -0.230 175.260 175.800 -0.517 0.000 1.117 28 F CA -1.140 56.680 58.000 -0.300 0.000 1.104 28 F CB 0.677 39.526 39.000 -0.250 0.000 1.122 28 F HN 0.443 nan 8.300 nan 0.000 0.483 29 F N 1.576 121.470 119.950 -0.092 0.000 2.444 29 F HA 0.454 4.983 4.527 0.003 0.000 0.342 29 F C 0.296 175.942 175.800 -0.257 0.000 1.121 29 F CA -0.662 57.245 58.000 -0.155 0.000 0.997 29 F CB 1.883 40.826 39.000 -0.095 0.000 1.130 29 F HN 0.333 nan 8.300 nan 0.000 0.454 30 S N 0.920 116.488 115.700 -0.219 0.000 2.472 30 S HA 0.364 4.837 4.470 0.005 0.000 0.303 30 S C 0.511 175.064 174.600 -0.079 0.000 1.099 30 S CA -0.536 57.496 58.200 -0.280 0.000 1.077 30 S CB 1.046 63.844 63.200 -0.669 0.000 1.031 30 S HN 0.665 nan 8.310 nan 0.000 0.487 31 S N 2.860 118.544 115.700 -0.027 0.000 2.634 31 S HA 0.610 5.083 4.470 0.005 0.000 0.221 31 S C 0.313 174.924 174.600 0.018 0.000 0.952 31 S CA -0.045 58.159 58.200 0.007 0.000 0.930 31 S CB -0.256 62.950 63.200 0.009 0.000 0.780 31 S HN 1.079 nan 8.310 nan 0.000 0.498 32 A N 0.451 123.286 122.820 0.026 0.000 2.612 32 A HA 0.747 5.070 4.320 0.005 0.000 0.293 32 A C -1.826 175.793 177.584 0.058 0.000 1.075 32 A CA -0.752 51.307 52.037 0.037 0.000 0.680 32 A CB 1.272 20.296 19.000 0.040 0.000 1.279 32 A HN 0.560 nan 8.150 nan 0.000 0.411 33 L N 1.829 123.053 121.223 0.002 0.000 2.485 33 L HA 0.482 4.825 4.340 0.005 0.000 0.260 33 L C -1.409 175.388 176.870 -0.121 0.000 0.998 33 L CA -0.390 54.402 54.840 -0.080 0.000 0.883 33 L CB 1.213 43.207 42.059 -0.108 0.000 1.196 33 L HN 0.579 nan 8.230 nan 0.000 0.443 34 N N 6.584 125.192 118.700 -0.153 0.000 3.105 34 N HA 0.239 4.982 4.740 0.005 0.000 0.256 34 N C 0.780 176.185 175.510 -0.174 0.000 1.174 34 N CA -0.208 52.764 53.050 -0.130 0.000 1.030 34 N CB 1.085 39.514 38.487 -0.096 0.000 1.305 34 N HN 0.657 nan 8.380 nan 0.000 0.509 35 L N -0.001 121.124 121.223 -0.164 0.000 2.622 35 L HA 0.027 4.370 4.340 0.005 0.000 0.233 35 L C 1.305 178.119 176.870 -0.094 0.000 1.156 35 L CA 0.651 55.401 54.840 -0.150 0.000 0.866 35 L CB -0.273 41.718 42.059 -0.113 0.000 0.980 35 L HN 0.426 nan 8.230 nan 0.000 0.448 36 N N -0.197 118.455 118.700 -0.081 0.000 2.238 36 N HA 0.198 4.941 4.740 0.005 0.000 0.235 36 N C 0.642 176.118 175.510 -0.057 0.000 1.209 36 N CA -0.204 52.812 53.050 -0.056 0.000 0.879 36 N CB 0.597 39.059 38.487 -0.041 0.000 1.136 36 N HN 0.187 nan 8.380 nan 0.000 0.517 37 A N 0.186 122.961 122.820 -0.075 0.000 2.433 37 A HA 0.424 4.747 4.320 0.005 0.000 0.250 37 A C 1.060 178.611 177.584 -0.055 0.000 1.113 37 A CA 0.231 52.227 52.037 -0.067 0.000 0.794 37 A CB -0.348 18.599 19.000 -0.089 0.000 1.067 37 A HN 0.279 nan 8.150 nan 0.000 0.510 38 G N -1.267 107.505 108.800 -0.047 0.000 2.750 38 G HA2 0.513 4.476 3.960 0.005 0.000 0.250 38 G HA3 0.513 4.476 3.960 0.005 0.000 0.250 38 G C 0.479 175.353 174.900 -0.043 0.000 1.230 38 G CA 0.153 45.229 45.100 -0.040 0.000 0.883 38 G HN 1.636 nan 8.290 nan 0.000 0.573 39 A N -0.473 122.325 122.820 -0.036 0.000 2.440 39 A HA 0.619 4.941 4.320 0.005 0.000 0.251 39 A C 1.042 178.601 177.584 -0.040 0.000 1.089 39 A CA 0.329 52.344 52.037 -0.037 0.000 0.779 39 A CB 0.103 19.085 19.000 -0.031 0.000 1.022 39 A HN 1.344 nan 8.150 nan 0.000 0.492 40 G N 0.707 109.480 108.800 -0.045 0.000 2.616 40 G HA2 0.394 4.357 3.960 0.005 0.000 0.268 40 G HA3 0.394 4.357 3.960 0.005 0.000 0.268 40 G C 0.175 175.049 174.900 -0.045 0.000 1.213 40 G CA -0.084 44.987 45.100 -0.048 0.000 0.926 40 G HN 1.024 nan 8.290 nan 0.000 0.523 41 N N 0.239 118.911 118.700 -0.046 0.000 2.646 41 N HA 0.145 4.888 4.740 0.005 0.000 0.303 41 N C -1.856 173.626 175.510 -0.048 0.000 1.921 41 N CA -0.859 52.167 53.050 -0.041 0.000 0.872 41 N CB 1.551 40.020 38.487 -0.031 0.000 1.327 41 N HN 0.394 nan 8.380 nan 0.000 0.492 42 P HA 0.197 nan 4.420 nan 0.000 0.261 42 P C -0.641 176.612 177.300 -0.080 0.000 1.268 42 P CA -0.058 62.998 63.100 -0.073 0.000 0.833 42 P CB 0.436 32.084 31.700 -0.087 0.000 1.231 43 N N 0.784 119.436 118.700 -0.081 0.000 2.479 43 N HA 0.138 4.881 4.740 0.005 0.000 0.285 43 N C 0.977 176.457 175.510 -0.051 0.000 1.075 43 N CA -0.526 52.479 53.050 -0.074 0.000 0.967 43 N CB 0.856 39.294 38.487 -0.081 0.000 1.137 43 N HN -0.046 nan 8.380 nan 0.000 0.472 44 N N 0.333 119.009 118.700 -0.041 0.000 2.305 44 N HA 0.022 4.765 4.740 0.005 0.000 0.179 44 N C -0.371 175.108 175.510 -0.052 0.000 1.019 44 N CA 1.028 54.044 53.050 -0.058 0.000 0.869 44 N CB 0.502 38.939 38.487 -0.083 0.000 1.000 44 N HN 0.470 nan 8.380 nan 0.000 0.431 45 T N -0.081 114.475 114.554 0.005 0.000 2.932 45 T HA 0.336 4.689 4.350 0.005 0.000 0.318 45 T C -0.716 174.102 174.700 0.197 0.000 1.265 45 T CA -0.744 61.401 62.100 0.076 0.000 1.036 45 T CB 2.431 71.269 68.868 -0.050 0.000 1.209 45 T HN 0.108 nan 8.240 nan 0.000 0.484 46 T N 0.678 115.339 114.554 0.178 0.000 2.886 46 T HA 0.789 5.142 4.350 0.005 0.000 0.292 46 T C -1.092 173.702 174.700 0.155 0.000 1.012 46 T CA -0.875 61.297 62.100 0.121 0.000 0.982 46 T CB 0.857 69.761 68.868 0.061 0.000 1.018 46 T HN 0.435 nan 8.240 nan 0.000 0.451 47 L N 3.343 124.583 121.223 0.029 0.000 2.356 47 L HA 0.593 4.936 4.340 0.005 0.000 0.277 47 L C -0.449 176.301 176.870 -0.199 0.000 0.996 47 L CA -0.943 53.793 54.840 -0.174 0.000 0.822 47 L CB 1.574 43.348 42.059 -0.476 0.000 1.256 47 L HN 0.723 nan 8.230 nan 0.000 0.413 48 N N 4.108 122.687 118.700 -0.201 0.000 2.225 48 N HA 0.556 5.299 4.740 0.005 0.000 0.298 48 N C -1.441 173.783 175.510 -0.476 0.000 1.076 48 N CA -0.682 52.142 53.050 -0.377 0.000 0.792 48 N CB 3.120 41.241 38.487 -0.611 0.000 1.498 48 N HN 0.220 nan 8.380 nan 0.000 0.474 49 L N 2.185 123.121 121.223 -0.478 0.000 2.280 49 L HA 0.505 4.848 4.340 0.005 0.000 0.287 49 L C -0.765 175.859 176.870 -0.411 0.000 1.023 49 L CA -0.233 54.413 54.840 -0.323 0.000 0.819 49 L CB 0.279 42.203 42.059 -0.225 0.000 1.212 49 L HN 0.448 nan 8.230 nan 0.000 0.420 50 F N 1.880 121.791 119.950 -0.066 0.000 2.422 50 F HA 0.747 5.277 4.527 0.006 0.000 0.333 50 F C 0.785 176.557 175.800 -0.047 0.000 1.095 50 F CA -0.775 57.160 58.000 -0.108 0.000 1.038 50 F CB 1.490 40.385 39.000 -0.176 0.000 1.156 50 F HN 0.526 nan 8.300 nan 0.000 0.483 51 A N 1.679 124.612 122.820 0.188 0.000 2.257 51 A HA 0.275 4.598 4.320 0.005 0.000 0.289 51 A C 1.218 178.848 177.584 0.075 0.000 1.095 51 A CA -0.452 51.654 52.037 0.115 0.000 0.836 51 A CB 0.288 19.349 19.000 0.103 0.000 1.111 51 A HN 0.941 nan 8.150 nan 0.000 0.497 52 E N 0.689 120.917 120.200 0.047 0.000 2.209 52 E HA -0.252 4.101 4.350 0.005 0.000 0.196 52 E C 0.840 177.437 176.600 -0.006 0.000 0.993 52 E CA 1.509 57.920 56.400 0.017 0.000 0.819 52 E CB -0.378 29.332 29.700 0.017 0.000 0.745 52 E HN 0.714 nan 8.360 nan 0.000 0.477 53 N N 0.616 119.318 118.700 0.004 0.000 2.398 53 N HA 0.010 4.753 4.740 0.005 0.000 0.188 53 N C 1.237 176.724 175.510 -0.039 0.000 1.122 53 N CA 0.863 53.905 53.050 -0.013 0.000 0.866 53 N CB 0.644 39.134 38.487 0.004 0.000 0.970 53 N HN 0.377 nan 8.380 nan 0.000 0.462 54 G N -0.784 107.982 108.800 -0.057 0.000 2.176 54 G HA2 -0.220 3.743 3.960 0.005 0.000 0.253 54 G HA3 -0.220 3.743 3.960 0.005 0.000 0.253 54 G C 0.277 175.153 174.900 -0.041 0.000 0.979 54 G CA 0.182 45.188 45.100 -0.156 0.000 0.641 54 G HN 0.809 nan 8.290 nan 0.000 0.530 55 A N -0.313 122.545 122.820 0.063 0.000 2.498 55 A HA 0.540 4.863 4.320 0.005 0.000 0.239 55 A C 0.054 177.771 177.584 0.223 0.000 1.068 55 A CA 0.091 52.206 52.037 0.130 0.000 0.766 55 A CB 0.128 19.190 19.000 0.103 0.000 1.003 55 A HN 0.711 nan 8.150 nan 0.000 0.497 56 Y N 2.963 123.338 120.300 0.124 0.000 2.616 56 Y HA 0.129 4.681 4.550 0.005 0.000 0.350 56 Y C 1.102 177.029 175.900 0.045 0.000 1.119 56 Y CA -0.321 57.818 58.100 0.064 0.000 1.467 56 Y CB 0.456 38.903 38.460 -0.023 0.000 1.287 56 Y HN 0.611 nan 8.280 nan 0.000 0.504 57 L N 2.722 124.026 121.223 0.134 0.000 2.046 57 L HA -0.088 4.255 4.340 0.005 0.000 0.208 57 L C 0.125 177.099 176.870 0.173 0.000 1.077 57 L CA 1.337 56.294 54.840 0.195 0.000 0.747 57 L CB -0.479 41.695 42.059 0.192 0.000 0.896 57 L HN 0.542 nan 8.230 nan 0.000 0.432 58 L N -1.299 119.906 121.223 -0.029 0.000 2.565 58 L HA 0.376 4.719 4.340 0.005 0.000 0.261 58 L C -0.900 175.897 176.870 -0.122 0.000 0.932 58 L CA -0.312 54.437 54.840 -0.151 0.000 0.878 58 L CB 1.458 43.198 42.059 -0.532 0.000 1.333 58 L HN 0.177 nan 8.230 nan 0.000 0.409 59 Q N 4.196 123.969 119.800 -0.045 0.000 2.340 59 Q HA 0.713 5.056 4.340 0.005 0.000 0.268 59 Q C -1.720 174.122 176.000 -0.265 0.000 1.031 59 Q CA -0.752 55.013 55.803 -0.063 0.000 0.804 59 Q CB 1.918 30.721 28.738 0.108 0.000 1.286 59 Q HN 0.694 nan 8.270 nan 0.000 0.448 60 I N 3.281 123.649 120.570 -0.338 0.000 2.359 60 I HA 0.481 4.654 4.170 0.005 0.000 0.284 60 I C -0.546 175.183 176.117 -0.646 0.000 1.018 60 I CA -0.184 60.731 61.300 -0.642 0.000 1.173 60 I CB 1.604 39.302 38.000 -0.504 0.000 1.326 60 I HN 0.628 nan 8.210 nan 0.000 0.462 61 A N 6.739 129.105 122.820 -0.756 0.000 2.287 61 A HA 0.803 5.126 4.320 0.005 0.000 0.317 61 A C -0.955 176.268 177.584 -0.601 0.000 1.220 61 A CA -0.362 51.371 52.037 -0.507 0.000 0.835 61 A CB 0.137 18.895 19.000 -0.403 0.000 1.180 61 A HN 0.425 nan 8.150 nan 0.000 0.500 62 F N 1.772 121.586 119.950 -0.225 0.000 2.404 62 F HA 0.536 5.066 4.527 0.004 0.000 0.354 62 F C 0.897 176.597 175.800 -0.167 0.000 1.122 62 F CA -0.141 57.745 58.000 -0.190 0.000 1.080 62 F CB 1.568 40.447 39.000 -0.202 0.000 1.131 62 F HN 0.485 nan 8.300 nan 0.000 0.471 63 R N 4.520 125.022 120.500 0.002 0.000 2.422 63 R HA 0.386 4.729 4.340 0.005 0.000 0.307 63 R C 0.386 176.678 176.300 -0.013 0.000 1.004 63 R CA -0.461 55.620 56.100 -0.032 0.000 0.882 63 R CB 1.477 31.732 30.300 -0.075 0.000 1.164 63 R HN 0.763 nan 8.270 nan 0.000 0.489 64 L N 1.333 122.543 121.223 -0.021 0.000 2.072 64 L HA -0.174 4.169 4.340 0.005 0.000 0.205 64 L C 2.113 178.971 176.870 -0.021 0.000 1.079 64 L CA 1.141 55.968 54.840 -0.022 0.000 0.752 64 L CB -0.178 41.854 42.059 -0.046 0.000 0.906 64 L HN 0.568 nan 8.230 nan 0.000 0.436 65 Q N 0.433 120.216 119.800 -0.029 0.000 2.050 65 Q HA -0.227 4.116 4.340 0.005 0.000 0.202 65 Q C 1.873 177.859 176.000 -0.024 0.000 0.980 65 Q CA 1.603 57.391 55.803 -0.026 0.000 0.840 65 Q CB -0.272 28.448 28.738 -0.031 0.000 0.898 65 Q HN 0.584 nan 8.270 nan 0.000 0.424 66 E N 0.661 120.843 120.200 -0.030 0.000 2.481 66 E HA -0.032 4.321 4.350 0.005 0.000 0.195 66 E C -0.127 176.460 176.600 -0.021 0.000 1.047 66 E CA -0.362 56.020 56.400 -0.031 0.000 0.867 66 E CB 0.054 29.726 29.700 -0.047 0.000 0.858 66 E HN 0.212 nan 8.360 nan 0.000 0.513 67 N N 1.013 119.706 118.700 -0.012 0.000 2.667 67 N HA -0.177 4.566 4.740 0.005 0.000 0.263 67 N C -1.551 173.963 175.510 0.007 0.000 1.038 67 N CA 0.636 53.690 53.050 0.006 0.000 0.749 67 N CB -0.839 37.654 38.487 0.011 0.000 0.892 67 N HN 0.110 nan 8.380 nan 0.000 0.546 68 V N 1.640 121.550 119.914 -0.007 0.000 3.225 68 V HA 0.576 4.699 4.120 0.005 0.000 0.293 68 V C -1.027 175.011 176.094 -0.093 0.000 1.405 68 V CA -0.906 61.377 62.300 -0.029 0.000 1.038 68 V CB 2.262 34.058 31.823 -0.045 0.000 1.123 68 V HN 0.148 nan 8.190 nan 0.000 0.447 69 I N 5.859 126.340 120.570 -0.148 0.000 2.382 69 I HA 0.473 4.646 4.170 0.005 0.000 0.286 69 I C -0.809 175.000 176.117 -0.514 0.000 1.002 69 I CA -0.628 60.417 61.300 -0.425 0.000 1.135 69 I CB 1.636 39.371 38.000 -0.442 0.000 1.288 69 I HN 0.343 nan 8.210 nan 0.000 0.448 70 I N 6.505 126.701 120.570 -0.624 0.000 2.353 70 I HA 0.364 4.537 4.170 0.005 0.000 0.293 70 I C -0.429 175.257 176.117 -0.719 0.000 0.992 70 I CA -0.558 60.454 61.300 -0.479 0.000 1.268 70 I CB 0.751 38.533 38.000 -0.363 0.000 1.387 70 I HN 0.283 nan 8.210 nan 0.000 0.478 71 F N 5.210 125.050 119.950 -0.185 0.000 2.467 71 F HA 0.535 5.065 4.527 0.005 0.000 0.336 71 F C 0.445 176.201 175.800 -0.074 0.000 1.123 71 F CA -0.464 57.390 58.000 -0.243 0.000 0.964 71 F CB 1.392 40.230 39.000 -0.269 0.000 1.136 71 F HN 0.438 nan 8.300 nan 0.000 0.447 72 N N 0.335 119.065 118.700 0.051 0.000 3.020 72 N HA 0.641 5.384 4.740 0.005 0.000 0.248 72 N C -1.606 174.175 175.510 0.452 0.000 1.480 72 N CA -0.557 52.676 53.050 0.305 0.000 0.874 72 N CB 2.311 40.891 38.487 0.154 0.000 1.433 72 N HN 0.449 nan 8.380 nan 0.000 0.530 73 S N -0.622 115.420 115.700 0.571 0.000 2.638 73 S HA 0.889 5.362 4.470 0.005 0.000 0.274 73 S C -1.386 173.313 174.600 0.166 0.000 1.157 73 S CA -0.816 57.628 58.200 0.407 0.000 0.826 73 S CB 2.557 65.981 63.200 0.373 0.000 1.139 73 S HN 0.811 nan 8.310 nan 0.000 0.474 74 R N -0.034 120.425 120.500 -0.068 0.000 2.824 74 R HA 0.325 4.668 4.340 0.005 0.000 0.267 74 R C -1.951 174.279 176.300 -0.116 0.000 1.035 74 R CA -0.920 55.036 56.100 -0.240 0.000 0.887 74 R CB 0.369 30.193 30.300 -0.792 0.000 1.262 74 R HN 0.414 nan 8.270 nan 0.000 0.487 75 Q N 1.813 121.564 119.800 -0.082 0.000 2.368 75 Q HA 0.189 4.532 4.340 0.005 0.000 0.237 75 Q C -1.580 174.400 176.000 -0.033 0.000 0.987 75 Q CA -1.878 53.913 55.803 -0.021 0.000 0.896 75 Q CB 0.893 29.622 28.738 -0.015 0.000 1.241 75 Q HN 0.511 nan 8.270 nan 0.000 0.485 76 P HA -0.174 nan 4.420 nan 0.000 0.218 76 P C -0.035 177.254 177.300 -0.019 0.000 1.148 76 P CA 1.594 64.699 63.100 0.009 0.000 0.822 76 P CB 0.322 32.014 31.700 -0.013 0.000 0.784 77 D N -1.655 118.728 120.400 -0.029 0.000 2.571 77 D HA 0.319 4.962 4.640 0.005 0.000 0.239 77 D C 0.770 177.046 176.300 -0.040 0.000 1.267 77 D CA -0.606 53.376 54.000 -0.030 0.000 0.823 77 D CB -0.172 40.618 40.800 -0.017 0.000 1.056 77 D HN 0.040 nan 8.370 nan 0.000 0.494 78 G N 0.589 109.348 108.800 -0.068 0.000 2.511 78 G HA2 0.637 4.600 3.960 0.005 0.000 0.318 78 G HA3 0.637 4.600 3.960 0.005 0.000 0.318 78 G C -2.857 171.974 174.900 -0.115 0.000 1.210 78 G CA -1.730 43.330 45.100 -0.067 0.000 0.969 78 G HN -0.078 nan 8.290 nan 0.000 0.484 79 P HA 0.119 nan 4.420 nan 0.000 0.274 79 P C -0.641 176.629 177.300 -0.050 0.000 1.231 79 P CA -0.494 62.583 63.100 -0.039 0.000 0.790 79 P CB 1.079 32.797 31.700 0.030 0.000 0.951 80 W N 1.428 122.722 121.300 -0.011 0.000 2.257 80 W HA 0.047 4.710 4.660 0.005 0.000 0.337 80 W C 1.066 177.592 176.519 0.011 0.000 1.321 80 W CA -0.184 57.149 57.345 -0.020 0.000 1.267 80 W CB -0.041 29.387 29.460 -0.054 0.000 1.187 80 W HN 0.247 nan 8.180 nan 0.000 0.565 81 L N 2.489 123.905 121.223 0.322 0.000 2.895 81 L HA 0.284 4.627 4.340 0.005 0.000 0.168 81 L C 0.255 177.245 176.870 0.201 0.000 1.252 81 L CA -1.074 53.894 54.840 0.213 0.000 1.305 81 L CB -0.760 41.409 42.059 0.184 0.000 2.208 81 L HN -0.042 nan 8.230 nan 0.000 0.503 82 V N 0.694 120.699 119.914 0.152 0.000 2.439 82 V HA 0.030 4.153 4.120 0.005 0.000 0.271 82 V C 0.189 176.375 176.094 0.153 0.000 1.040 82 V CA -0.151 62.220 62.300 0.118 0.000 1.002 82 V CB 0.099 31.964 31.823 0.070 0.000 1.000 82 V HN 0.506 nan 8.190 nan 0.000 0.477 83 E N 3.830 124.101 120.200 0.119 0.000 2.383 83 E HA 0.236 4.589 4.350 0.005 0.000 0.264 83 E C -0.459 176.228 176.600 0.145 0.000 1.050 83 E CA -0.417 56.055 56.400 0.119 0.000 0.896 83 E CB 0.621 30.335 29.700 0.023 0.000 0.982 83 E HN 0.519 nan 8.360 nan 0.000 0.424 84 Q N 2.494 122.434 119.800 0.233 0.000 2.330 84 Q HA 0.373 4.716 4.340 0.005 0.000 0.269 84 Q C -0.664 175.496 176.000 0.267 0.000 1.022 84 Q CA -0.328 55.618 55.803 0.238 0.000 0.796 84 Q CB 1.827 30.760 28.738 0.325 0.000 1.271 84 Q HN 0.401 nan 8.270 nan 0.000 0.450 85 R N 0.563 121.164 120.500 0.167 0.000 2.664 85 R HA 0.759 5.102 4.340 0.005 0.000 0.286 85 R C -0.660 175.730 176.300 0.149 0.000 0.967 85 R CA -0.966 55.216 56.100 0.136 0.000 0.933 85 R CB 1.818 32.146 30.300 0.047 0.000 1.146 85 R HN 0.214 nan 8.270 nan 0.000 0.468 86 V N 2.052 122.058 119.914 0.153 0.000 2.380 86 V HA 0.179 4.302 4.120 0.005 0.000 0.286 86 V C -0.251 175.885 176.094 0.071 0.000 1.015 86 V CA -0.603 61.777 62.300 0.133 0.000 0.834 86 V CB 1.692 33.651 31.823 0.227 0.000 1.009 86 V HN 0.803 nan 8.190 nan 0.000 0.428 87 S N 3.303 119.034 115.700 0.051 0.000 2.585 87 S HA 0.337 4.810 4.470 0.005 0.000 0.273 87 S C 0.087 174.717 174.600 0.050 0.000 1.339 87 S CA -0.059 58.164 58.200 0.038 0.000 1.028 87 S CB 0.346 63.563 63.200 0.028 0.000 0.906 87 S HN 0.963 nan 8.310 nan 0.000 0.528 88 D N 0.585 121.016 120.400 0.051 0.000 3.916 88 D HA -0.122 4.521 4.640 0.005 0.000 0.250 88 D C 0.603 176.969 176.300 0.109 0.000 1.058 88 D CA 0.148 54.189 54.000 0.067 0.000 1.130 88 D CB -1.014 39.821 40.800 0.059 0.000 0.913 88 D HN 0.219 nan 8.370 nan 0.000 0.418 89 V N 2.769 122.763 119.914 0.134 0.000 2.295 89 V HA -0.266 3.857 4.120 0.005 0.000 0.246 89 V C 2.759 179.061 176.094 0.346 0.000 1.049 89 V CA 2.647 65.096 62.300 0.249 0.000 1.024 89 V CB -0.773 31.186 31.823 0.226 0.000 0.648 89 V HN 0.693 nan 8.190 nan 0.000 0.447 90 A N 0.145 123.095 122.820 0.218 0.000 1.908 90 A HA -0.323 4.000 4.320 0.005 0.000 0.218 90 A C 2.217 179.938 177.584 0.229 0.000 1.181 90 A CA 2.260 54.423 52.037 0.210 0.000 0.627 90 A CB -0.965 18.094 19.000 0.098 0.000 0.818 90 A HN 0.644 nan 8.150 nan 0.000 0.445 91 N N -0.771 118.022 118.700 0.155 0.000 2.205 91 N HA -0.199 4.544 4.740 0.005 0.000 0.186 91 N C 1.512 177.084 175.510 0.103 0.000 1.015 91 N CA 1.411 54.528 53.050 0.112 0.000 0.862 91 N CB -0.099 38.433 38.487 0.076 0.000 0.986 91 N HN 0.467 nan 8.380 nan 0.000 0.429 92 Q N -0.383 119.475 119.800 0.096 0.000 2.224 92 Q HA -0.072 4.271 4.340 0.005 0.000 0.203 92 Q C 1.209 177.122 176.000 -0.146 0.000 0.970 92 Q CA 1.000 56.772 55.803 -0.051 0.000 0.865 92 Q CB -0.378 28.278 28.738 -0.136 0.000 0.922 92 Q HN 0.508 nan 8.270 nan 0.000 0.445 93 F N 0.529 120.535 119.950 0.092 0.000 2.749 93 F HA 0.321 4.851 4.527 0.005 0.000 0.300 93 F C 1.158 176.996 175.800 0.063 0.000 1.103 93 F CA -0.337 57.714 58.000 0.085 0.000 1.342 93 F CB -0.132 38.917 39.000 0.082 0.000 1.098 93 F HN -0.176 nan 8.300 nan 0.000 0.586 94 A N 0.453 123.398 122.820 0.208 0.000 2.587 94 A HA 0.337 4.660 4.320 0.005 0.000 0.233 94 A C 1.603 179.251 177.584 0.106 0.000 1.049 94 A CA 1.146 53.263 52.037 0.134 0.000 0.754 94 A CB -0.746 18.311 19.000 0.095 0.000 0.977 94 A HN 0.940 nan 8.150 nan 0.000 0.509 95 G N 0.754 109.607 108.800 0.089 0.000 2.308 95 G HA2 -0.185 3.778 3.960 0.005 0.000 0.221 95 G HA3 -0.185 3.778 3.960 0.005 0.000 0.221 95 G C 0.108 175.054 174.900 0.078 0.000 1.032 95 G CA 0.165 45.308 45.100 0.072 0.000 0.623 95 G HN 1.056 nan 8.290 nan 0.000 0.506 96 I N 2.379 123.012 120.570 0.104 0.000 2.478 96 I HA 0.482 4.655 4.170 0.005 0.000 0.287 96 I C -1.001 175.180 176.117 0.107 0.000 1.042 96 I CA -0.778 60.584 61.300 0.103 0.000 1.067 96 I CB 1.963 40.035 38.000 0.119 0.000 1.233 96 I HN 0.404 nan 8.210 nan 0.000 0.431 97 D N 3.285 123.728 120.400 0.073 0.000 2.419 97 D HA 0.648 5.291 4.640 0.005 0.000 0.234 97 D C 0.823 177.147 176.300 0.040 0.000 1.014 97 D CA -0.325 53.706 54.000 0.052 0.000 0.919 97 D CB 2.008 42.830 40.800 0.037 0.000 1.366 97 D HN 0.738 nan 8.370 nan 0.000 0.490 98 G N 0.302 109.116 108.800 0.023 0.000 2.184 98 G HA2 -0.278 3.685 3.960 0.005 0.000 0.264 98 G HA3 -0.278 3.685 3.960 0.005 0.000 0.264 98 G C 0.041 174.958 174.900 0.028 0.000 0.975 98 G CA 0.890 46.001 45.100 0.019 0.000 0.642 98 G HN 0.981 nan 8.290 nan 0.000 0.536 99 K N -2.218 118.208 120.400 0.043 0.000 2.711 99 K HA 0.826 5.149 4.320 0.005 0.000 0.294 99 K C -0.739 175.912 176.600 0.085 0.000 1.037 99 K CA -0.523 55.794 56.287 0.050 0.000 0.858 99 K CB 0.882 33.414 32.500 0.054 0.000 1.521 99 K HN 1.711 nan 8.250 nan 0.000 0.386 100 A N 0.798 123.651 122.820 0.056 0.000 2.544 100 A HA 0.699 5.022 4.320 0.005 0.000 0.291 100 A C -1.752 175.801 177.584 -0.052 0.000 1.055 100 A CA -0.889 51.215 52.037 0.111 0.000 0.651 100 A CB 1.519 20.729 19.000 0.350 0.000 1.296 100 A HN 0.939 nan 8.150 nan 0.000 0.431 101 M N -0.148 119.426 119.600 -0.043 0.000 2.371 101 M HA 0.773 5.256 4.480 0.005 0.000 0.287 101 M C -1.898 174.327 176.300 -0.126 0.000 1.149 101 M CA -0.784 54.368 55.300 -0.245 0.000 0.929 101 M CB 2.004 34.362 32.600 -0.402 0.000 1.683 101 M HN 0.389 nan 8.290 nan 0.000 0.470 102 V N 2.030 121.879 119.914 -0.109 0.000 2.407 102 V HA 0.567 4.690 4.120 0.005 0.000 0.291 102 V C -0.348 175.790 176.094 0.074 0.000 1.018 102 V CA -0.262 62.082 62.300 0.073 0.000 0.842 102 V CB 1.840 33.795 31.823 0.221 0.000 0.996 102 V HN 1.009 nan 8.190 nan 0.000 0.426 103 T N 4.420 118.993 114.554 0.032 0.000 2.824 103 T HA 0.633 4.986 4.350 0.005 0.000 0.280 103 T C -0.393 174.331 174.700 0.039 0.000 0.995 103 T CA -0.433 61.638 62.100 -0.049 0.000 1.009 103 T CB 1.786 70.563 68.868 -0.150 0.000 0.955 103 T HN 0.336 nan 8.240 nan 0.000 0.452 104 V N 4.122 124.025 119.914 -0.018 0.000 2.444 104 V HA 0.491 4.614 4.120 0.005 0.000 0.294 104 V C -0.941 175.141 176.094 -0.020 0.000 1.022 104 V CA -0.893 61.449 62.300 0.069 0.000 0.850 104 V CB 0.816 32.684 31.823 0.075 0.000 0.992 104 V HN 0.763 nan 8.190 nan 0.000 0.426 105 F N 2.495 122.429 119.950 -0.027 0.000 2.404 105 F HA 0.465 4.994 4.527 0.004 0.000 0.339 105 F C 0.434 176.117 175.800 -0.196 0.000 1.105 105 F CA -0.709 57.187 58.000 -0.173 0.000 1.087 105 F CB 1.186 39.928 39.000 -0.430 0.000 1.143 105 F HN 0.418 nan 8.300 nan 0.000 0.491 106 D N 2.255 122.702 120.400 0.077 0.000 2.359 106 D HA 0.139 4.782 4.640 0.005 0.000 0.230 106 D C 0.131 176.414 176.300 -0.027 0.000 1.118 106 D CA -0.169 53.873 54.000 0.069 0.000 0.844 106 D CB 0.335 41.239 40.800 0.174 0.000 1.059 106 D HN 0.456 nan 8.370 nan 0.000 0.493 107 H N 2.881 121.966 119.070 0.026 0.000 2.505 107 H HA 0.271 4.830 4.556 0.004 0.000 0.286 107 H C 1.610 176.909 175.328 -0.049 0.000 1.072 107 H CA 0.382 56.432 56.048 0.003 0.000 1.141 107 H CB 0.737 30.496 29.762 -0.004 0.000 1.550 107 H HN 0.725 nan 8.280 nan 0.000 0.547 108 G N 1.997 110.798 108.800 0.002 0.000 4.039 108 G HA2 -0.418 3.545 3.960 0.005 0.000 0.220 108 G HA3 -0.418 3.545 3.960 0.005 0.000 0.220 108 G C 1.220 176.078 174.900 -0.071 0.000 1.391 108 G CA 0.762 45.846 45.100 -0.027 0.000 0.920 108 G HN 0.525 nan 8.290 nan 0.000 0.599 109 D N 0.956 121.333 120.400 -0.039 0.000 2.366 109 D HA 0.262 4.905 4.640 0.005 0.000 0.205 109 D C 0.979 177.238 176.300 -0.069 0.000 1.022 109 D CA 1.021 54.991 54.000 -0.050 0.000 0.868 109 D CB 0.204 40.988 40.800 -0.027 0.000 0.953 109 D HN 0.637 nan 8.370 nan 0.000 0.514 110 K N -1.200 119.168 120.400 -0.053 0.000 2.509 110 K HA 0.430 4.753 4.320 0.005 0.000 0.266 110 K C -1.494 175.081 176.600 -0.041 0.000 0.987 110 K CA -0.810 55.473 56.287 -0.008 0.000 0.868 110 K CB 2.010 34.557 32.500 0.077 0.000 1.421 110 K HN -0.121 nan 8.250 nan 0.000 0.444 111 Y N 1.264 121.680 120.300 0.193 0.000 2.328 111 Y HA 0.192 4.744 4.550 0.004 0.000 0.333 111 Y C -0.195 175.765 175.900 0.099 0.000 0.958 111 Y CA -0.672 57.502 58.100 0.122 0.000 1.167 111 Y CB 2.172 40.724 38.460 0.154 0.000 1.151 111 Y HN 0.411 nan 8.280 nan 0.000 0.470 112 Q N 3.583 123.506 119.800 0.205 0.000 2.278 112 Q HA 0.548 4.891 4.340 0.005 0.000 0.257 112 Q C -1.659 174.485 176.000 0.240 0.000 0.928 112 Q CA -0.593 55.314 55.803 0.173 0.000 0.932 112 Q CB 1.205 30.012 28.738 0.116 0.000 1.221 112 Q HN 0.534 nan 8.270 nan 0.000 0.434 113 V N 4.681 124.671 119.914 0.126 0.000 2.459 113 V HA 0.466 4.589 4.120 0.005 0.000 0.295 113 V C -0.570 175.608 176.094 0.140 0.000 1.029 113 V CA -0.658 61.731 62.300 0.150 0.000 0.874 113 V CB 1.858 33.752 31.823 0.119 0.000 0.985 113 V HN 0.616 nan 8.190 nan 0.000 0.438 114 V N 5.606 125.630 119.914 0.183 0.000 2.531 114 V HA 0.483 4.606 4.120 0.005 0.000 0.301 114 V C -0.445 175.696 176.094 0.079 0.000 1.034 114 V CA -0.579 61.803 62.300 0.136 0.000 0.865 114 V CB 1.988 33.942 31.823 0.218 0.000 0.995 114 V HN 0.594 nan 8.190 nan 0.000 0.424 115 I N 5.659 126.236 120.570 0.011 0.000 2.291 115 I HA 0.419 4.592 4.170 0.005 0.000 0.290 115 I C 0.823 176.904 176.117 -0.061 0.000 1.050 115 I CA 0.310 61.559 61.300 -0.085 0.000 1.245 115 I CB 0.106 37.925 38.000 -0.302 0.000 1.405 115 I HN 0.801 nan 8.210 nan 0.000 0.478 116 N N 5.533 124.222 118.700 -0.018 0.000 2.065 116 N HA -0.297 4.446 4.740 0.005 0.000 0.169 116 N C 0.833 176.362 175.510 0.032 0.000 0.608 116 N CA 2.034 55.095 53.050 0.018 0.000 1.363 116 N CB -0.441 38.070 38.487 0.040 0.000 1.390 116 N HN 0.679 nan 8.380 nan 0.000 0.417 117 E N 1.304 121.525 120.200 0.035 0.000 2.489 117 E HA 0.118 4.471 4.350 0.005 0.000 0.204 117 E C 0.232 176.854 176.600 0.036 0.000 1.006 117 E CA -0.042 56.385 56.400 0.045 0.000 0.936 117 E CB 0.653 30.379 29.700 0.042 0.000 1.002 117 E HN 0.259 nan 8.360 nan 0.000 0.488 118 K N 1.947 122.359 120.400 0.020 0.000 2.234 118 K HA 0.171 4.494 4.320 0.005 0.000 0.277 118 K C -0.740 175.869 176.600 0.015 0.000 1.038 118 K CA -0.162 56.132 56.287 0.010 0.000 0.888 118 K CB 1.092 33.589 32.500 -0.005 0.000 1.091 118 K HN -0.240 nan 8.250 nan 0.000 0.467 119 T N 3.702 118.264 114.554 0.014 0.000 2.752 119 T HA 0.043 4.396 4.350 0.005 0.000 0.295 119 T C 1.204 175.899 174.700 -0.009 0.000 0.923 119 T CA -0.455 61.651 62.100 0.011 0.000 1.112 119 T CB 0.767 69.628 68.868 -0.012 0.000 0.884 119 T HN 0.549 nan 8.240 nan 0.000 0.525 120 V N 2.381 122.288 119.914 -0.012 0.000 3.590 120 V HA 0.562 4.685 4.120 0.005 0.000 0.265 120 V C 0.528 176.559 176.094 -0.106 0.000 1.239 120 V CA 0.211 62.497 62.300 -0.023 0.000 1.117 120 V CB -0.386 31.464 31.823 0.045 0.000 0.818 120 V HN 0.791 nan 8.190 nan 0.000 0.451 121 I N -0.091 120.382 120.570 -0.162 0.000 2.763 121 I HA 0.328 4.501 4.170 0.005 0.000 0.292 121 I C -1.866 174.172 176.117 -0.131 0.000 1.610 121 I CA -0.373 60.792 61.300 -0.225 0.000 1.002 121 I CB 2.196 39.862 38.000 -0.556 0.000 1.416 121 I HN -0.026 nan 8.210 nan 0.000 0.479 122 Q N 6.103 125.863 119.800 -0.067 0.000 2.560 122 Q HA 0.205 4.548 4.340 0.005 0.000 0.238 122 Q C -1.381 174.640 176.000 0.035 0.000 1.079 122 Q CA -0.393 55.416 55.803 0.009 0.000 0.866 122 Q CB 1.147 29.882 28.738 -0.005 0.000 1.153 122 Q HN 0.522 nan 8.270 nan 0.000 0.530 123 Y N 2.119 122.378 120.300 -0.068 0.000 2.539 123 Y HA 0.068 4.621 4.550 0.004 0.000 0.352 123 Y C -0.019 175.906 175.900 0.043 0.000 1.004 123 Y CA 0.028 58.110 58.100 -0.031 0.000 1.278 123 Y CB 0.648 39.091 38.460 -0.028 0.000 1.136 123 Y HN 0.241 nan 8.280 nan 0.000 0.528 124 T N 7.445 121.818 114.554 -0.302 0.000 2.853 124 T HA 0.065 4.418 4.350 0.005 0.000 0.298 124 T C 0.021 174.483 174.700 -0.396 0.000 0.978 124 T CA -0.319 61.630 62.100 -0.252 0.000 1.152 124 T CB 0.061 68.806 68.868 -0.205 0.000 0.914 124 T HN 0.544 nan 8.240 nan 0.000 0.539 125 K N 3.039 123.369 120.400 -0.117 0.000 2.485 125 K HA 0.020 4.343 4.320 0.005 0.000 0.277 125 K C 1.218 177.810 176.600 -0.013 0.000 0.990 125 K CA 0.148 56.457 56.287 0.036 0.000 0.994 125 K CB 0.508 33.018 32.500 0.017 0.000 0.906 125 K HN 0.670 nan 8.250 nan 0.000 0.488 126 Q N 1.148 121.015 119.800 0.111 0.000 2.350 126 Q HA 0.224 4.567 4.340 0.005 0.000 0.225 126 Q C 0.010 176.079 176.000 0.114 0.000 0.878 126 Q CA 0.390 56.244 55.803 0.084 0.000 0.935 126 Q CB 0.666 29.486 28.738 0.136 0.000 1.099 126 Q HN 0.504 nan 8.270 nan 0.000 0.527 127 I N 0.145 120.814 120.570 0.164 0.000 2.656 127 I HA 0.271 4.444 4.170 0.005 0.000 0.292 127 I C -0.709 175.493 176.117 0.141 0.000 1.144 127 I CA -0.609 60.775 61.300 0.139 0.000 1.038 127 I CB 2.521 40.615 38.000 0.158 0.000 1.244 127 I HN -0.151 nan 8.210 nan 0.000 0.420 128 S N 2.343 118.098 115.700 0.091 0.000 2.718 128 S HA 0.981 5.454 4.470 0.005 0.000 0.300 128 S C 0.010 174.660 174.600 0.083 0.000 1.117 128 S CA -0.399 57.842 58.200 0.068 0.000 1.002 128 S CB 2.070 65.289 63.200 0.032 0.000 1.092 128 S HN 1.113 nan 8.310 nan 0.000 0.542 129 G N 0.112 108.957 108.800 0.074 0.000 2.340 129 G HA2 0.264 4.227 3.960 0.005 0.000 0.527 129 G HA3 0.264 4.227 3.960 0.005 0.000 0.527 129 G C -1.619 173.342 174.900 0.101 0.000 1.381 129 G CA -0.810 44.338 45.100 0.080 0.000 1.001 129 G HN 0.918 nan 8.290 nan 0.000 0.626 130 L N -1.355 119.920 121.223 0.087 0.000 2.395 130 L HA 0.851 5.194 4.340 0.005 0.000 0.269 130 L C 0.602 177.533 176.870 0.102 0.000 1.133 130 L CA -0.578 54.318 54.840 0.092 0.000 0.812 130 L CB 0.696 42.796 42.059 0.068 0.000 1.125 130 L HN 0.497 nan 8.230 nan 0.000 0.452 131 T N 1.378 115.996 114.554 0.106 0.000 2.749 131 T HA 0.323 4.676 4.350 0.005 0.000 0.295 131 T C 1.115 175.847 174.700 0.053 0.000 0.936 131 T CA 0.249 62.401 62.100 0.086 0.000 1.060 131 T CB 0.840 69.753 68.868 0.075 0.000 0.904 131 T HN 0.913 nan 8.240 nan 0.000 0.500 132 S N 1.461 117.194 115.700 0.054 0.000 2.512 132 S HA 0.264 4.737 4.470 0.005 0.000 0.216 132 S C 0.747 175.353 174.600 0.010 0.000 1.006 132 S CA -0.350 57.868 58.200 0.030 0.000 0.915 132 S CB 0.197 63.417 63.200 0.033 0.000 0.824 132 S HN 0.705 nan 8.310 nan 0.000 0.497 133 S N 0.355 116.081 115.700 0.043 0.000 2.550 133 S HA 0.771 5.244 4.470 0.005 0.000 0.270 133 S C -1.242 173.418 174.600 0.100 0.000 1.145 133 S CA -1.026 57.200 58.200 0.043 0.000 0.852 133 S CB 1.223 64.472 63.200 0.081 0.000 1.119 133 S HN 0.278 nan 8.310 nan 0.000 0.465 134 L N 1.661 122.920 121.223 0.061 0.000 2.309 134 L HA 0.926 5.269 4.340 0.005 0.000 0.261 134 L C -0.259 176.734 176.870 0.206 0.000 1.021 134 L CA -0.784 54.120 54.840 0.105 0.000 0.823 134 L CB 2.314 44.413 42.059 0.066 0.000 1.366 134 L HN 1.059 nan 8.230 nan 0.000 0.423 135 S N 0.069 115.901 115.700 0.220 0.000 2.550 135 S HA 0.599 5.072 4.470 0.005 0.000 0.270 135 S C -1.806 172.955 174.600 0.268 0.000 1.145 135 S CA -0.667 57.696 58.200 0.272 0.000 0.852 135 S CB 2.043 65.483 63.200 0.399 0.000 1.119 135 S HN 0.527 nan 8.310 nan 0.000 0.465 136 Y N 2.630 123.006 120.300 0.127 0.000 2.327 136 Y HA 0.705 5.259 4.550 0.006 0.000 0.325 136 Y C -1.228 174.732 175.900 0.101 0.000 0.999 136 Y CA -1.162 56.995 58.100 0.094 0.000 1.195 136 Y CB 1.236 39.770 38.460 0.124 0.000 1.132 136 Y HN 0.943 nan 8.280 nan 0.000 0.455 137 N N 4.333 122.977 118.700 -0.094 0.000 2.342 137 N HA 0.866 5.609 4.740 0.005 0.000 0.293 137 N C -1.590 173.759 175.510 -0.268 0.000 1.026 137 N CA 0.264 53.203 53.050 -0.185 0.000 0.857 137 N CB 1.750 40.247 38.487 0.016 0.000 1.256 137 N HN 0.977 nan 8.380 nan 0.000 0.484 138 A N 0.855 123.491 122.820 -0.306 0.000 2.481 138 A HA 0.477 4.800 4.320 0.005 0.000 0.295 138 A C -0.858 176.620 177.584 -0.176 0.000 0.986 138 A CA -0.576 51.332 52.037 -0.215 0.000 0.617 138 A CB -0.208 18.658 19.000 -0.223 0.000 1.364 138 A HN 0.704 nan 8.150 nan 0.000 0.452 139 T N -1.743 112.749 114.554 -0.104 0.000 2.943 139 T HA 0.573 4.926 4.350 0.005 0.000 0.284 139 T C 0.781 175.450 174.700 -0.051 0.000 1.015 139 T CA 0.399 62.457 62.100 -0.070 0.000 1.042 139 T CB 1.656 70.496 68.868 -0.047 0.000 1.055 139 T HN 0.794 nan 8.240 nan 0.000 0.500 140 E N 0.790 120.972 120.200 -0.030 0.000 2.118 140 E HA -0.199 4.154 4.350 0.005 0.000 0.195 140 E C 2.025 178.619 176.600 -0.010 0.000 0.992 140 E CA 1.805 58.200 56.400 -0.008 0.000 0.804 140 E CB -0.127 29.572 29.700 -0.001 0.000 0.741 140 E HN 0.792 nan 8.360 nan 0.000 0.458 141 E N -0.738 119.451 120.200 -0.019 0.000 2.216 141 E HA -0.085 4.268 4.350 0.005 0.000 0.192 141 E C 1.351 177.932 176.600 -0.031 0.000 0.988 141 E CA 1.608 57.995 56.400 -0.021 0.000 0.834 141 E CB -0.314 29.374 29.700 -0.021 0.000 0.772 141 E HN 0.344 nan 8.360 nan 0.000 0.479 142 T N -2.125 112.405 114.554 -0.039 0.000 3.145 142 T HA 0.217 4.570 4.350 0.005 0.000 0.281 142 T C 0.558 175.216 174.700 -0.070 0.000 1.003 142 T CA -0.279 61.789 62.100 -0.052 0.000 0.901 142 T CB 0.314 69.151 68.868 -0.051 0.000 1.112 142 T HN 0.032 nan 8.240 nan 0.000 0.535 143 S N 1.438 117.104 115.700 -0.057 0.000 2.580 143 S HA 0.420 4.893 4.470 0.005 0.000 0.274 143 S C 1.354 175.874 174.600 -0.134 0.000 1.329 143 S CA -0.832 57.331 58.200 -0.063 0.000 1.036 143 S CB 0.125 63.352 63.200 0.046 0.000 0.919 143 S HN 0.520 nan 8.310 nan 0.000 0.515 144 I N 0.625 121.000 120.570 -0.324 0.000 3.578 144 I HA 0.354 4.527 4.170 0.005 0.000 0.295 144 I C -0.573 175.302 176.117 -0.404 0.000 1.280 144 I CA -0.034 60.979 61.300 -0.478 0.000 1.347 144 I CB -0.072 37.445 38.000 -0.804 0.000 1.051 144 I HN 0.244 nan 8.210 nan 0.000 0.460 145 F N 1.466 121.341 119.950 -0.125 0.000 2.572 145 F HA 0.523 5.052 4.527 0.004 0.000 0.342 145 F C 1.067 176.865 175.800 -0.005 0.000 1.064 145 F CA -1.954 55.974 58.000 -0.121 0.000 1.008 145 F CB 0.959 39.821 39.000 -0.230 0.000 1.303 145 F HN -0.082 nan 8.300 nan 0.000 0.492 146 S N -1.004 114.815 115.700 0.199 0.000 2.580 146 S HA 0.056 4.529 4.470 0.005 0.000 0.266 146 S C 0.974 175.703 174.600 0.214 0.000 1.354 146 S CA -0.092 58.188 58.200 0.134 0.000 1.008 146 S CB 0.456 63.693 63.200 0.062 0.000 0.898 146 S HN 0.619 nan 8.310 nan 0.000 0.555 147 T N 0.584 115.239 114.554 0.168 0.000 2.699 147 T HA -0.063 4.290 4.350 0.005 0.000 0.268 147 T C 0.651 175.518 174.700 0.278 0.000 1.036 147 T CA 1.367 63.580 62.100 0.190 0.000 1.147 147 T CB -0.293 68.639 68.868 0.107 0.000 0.862 147 T HN 0.520 nan 8.240 nan 0.000 0.446 148 V N 1.294 121.327 119.914 0.198 0.000 2.604 148 V HA 0.517 4.640 4.120 0.005 0.000 0.305 148 V C -0.423 175.720 176.094 0.081 0.000 1.043 148 V CA -0.868 61.544 62.300 0.187 0.000 0.888 148 V CB 2.230 34.123 31.823 0.117 0.000 0.995 148 V HN -0.016 nan 8.190 nan 0.000 0.429 149 V N 3.531 123.458 119.914 0.022 0.000 2.495 149 V HA 0.408 4.531 4.120 0.005 0.000 0.298 149 V C -0.048 176.067 176.094 0.036 0.000 1.031 149 V CA -0.579 61.647 62.300 -0.123 0.000 0.871 149 V CB 1.836 33.368 31.823 -0.485 0.000 0.988 149 V HN 0.960 nan 8.190 nan 0.000 0.432 150 E N 3.314 123.555 120.200 0.068 0.000 2.167 150 E HA 0.638 4.991 4.350 0.005 0.000 0.284 150 E C -0.407 176.290 176.600 0.162 0.000 1.016 150 E CA -0.487 55.978 56.400 0.107 0.000 0.817 150 E CB 1.288 31.020 29.700 0.053 0.000 1.080 150 E HN 0.833 nan 8.360 nan 0.000 0.397 151 A N 4.102 126.981 122.820 0.098 0.000 2.288 151 A HA 0.500 4.823 4.320 0.005 0.000 0.320 151 A C -0.923 176.672 177.584 0.017 0.000 1.217 151 A CA -0.627 51.366 52.037 -0.073 0.000 0.840 151 A CB 1.177 20.066 19.000 -0.186 0.000 1.179 151 A HN 0.433 nan 8.150 nan 0.000 0.504 152 V N 2.992 122.875 119.914 -0.052 0.000 2.444 152 V HA 0.557 4.680 4.120 0.005 0.000 0.294 152 V C 0.324 176.244 176.094 -0.290 0.000 1.022 152 V CA -0.223 61.994 62.300 -0.138 0.000 0.850 152 V CB 1.703 33.475 31.823 -0.086 0.000 0.992 152 V HN 1.050 nan 8.190 nan 0.000 0.426 153 T N 1.655 116.050 114.554 -0.265 0.000 2.824 153 T HA 0.696 5.049 4.350 0.005 0.000 0.280 153 T C -1.011 173.476 174.700 -0.356 0.000 0.995 153 T CA -0.513 61.456 62.100 -0.218 0.000 1.009 153 T CB 1.056 69.905 68.868 -0.031 0.000 0.955 153 T HN 0.369 nan 8.240 nan 0.000 0.452 154 Y N 2.165 122.452 120.300 -0.021 0.000 2.464 154 Y HA 0.477 5.031 4.550 0.006 0.000 0.326 154 Y C 1.123 177.024 175.900 0.001 0.000 0.969 154 Y CA -0.854 57.240 58.100 -0.010 0.000 1.270 154 Y CB 1.184 39.630 38.460 -0.023 0.000 1.103 154 Y HN 0.975 nan 8.280 nan 0.000 0.491 155 T N -1.804 112.816 114.554 0.111 0.000 2.949 155 T HA 0.626 4.979 4.350 0.005 0.000 0.287 155 T C 0.932 175.680 174.700 0.079 0.000 1.034 155 T CA -0.471 61.680 62.100 0.086 0.000 1.018 155 T CB 1.653 70.557 68.868 0.060 0.000 1.135 155 T HN 1.033 nan 8.240 nan 0.000 0.532 156 G N 0.306 109.147 108.800 0.068 0.000 2.198 156 G HA2 -0.210 3.753 3.960 0.005 0.000 0.260 156 G HA3 -0.210 3.753 3.960 0.005 0.000 0.260 156 G C 0.550 175.485 174.900 0.060 0.000 1.025 156 G CA 0.492 45.626 45.100 0.058 0.000 0.769 156 G HN 0.805 nan 8.290 nan 0.000 0.507 157 L N -0.193 121.073 121.223 0.070 0.000 2.209 157 L HA 0.338 4.681 4.340 0.005 0.000 0.207 157 L C 2.231 179.129 176.870 0.047 0.000 1.094 157 L CA 0.481 55.360 54.840 0.066 0.000 0.790 157 L CB -0.656 41.453 42.059 0.084 0.000 0.932 157 L HN 0.579 nan 8.230 nan 0.000 0.447 158 A N 1.727 124.577 122.820 0.050 0.000 2.570 158 A HA 0.010 4.333 4.320 0.005 0.000 0.274 158 A C -0.357 177.223 177.584 -0.007 0.000 0.943 158 A CA 0.587 52.642 52.037 0.030 0.000 0.983 158 A CB -0.517 18.505 19.000 0.037 0.000 0.802 158 A HN 0.267 nan 8.150 nan 0.000 0.456 159 L N 3.013 124.206 121.223 -0.051 0.000 2.457 159 L HA 0.566 4.909 4.340 0.005 0.000 0.266 159 L C -0.553 176.153 176.870 -0.273 0.000 0.979 159 L CA 0.068 54.826 54.840 -0.138 0.000 0.857 159 L CB 1.562 43.547 42.059 -0.123 0.000 1.213 159 L HN 0.767 nan 8.230 nan 0.000 0.418 160 E N 3.584 123.585 120.200 -0.331 0.000 2.238 160 E HA 0.481 4.834 4.350 0.005 0.000 0.267 160 E C -1.236 174.996 176.600 -0.614 0.000 0.887 160 E CA -0.877 55.242 56.400 -0.468 0.000 0.769 160 E CB 1.558 31.002 29.700 -0.426 0.000 1.187 160 E HN 0.503 nan 8.360 nan 0.000 0.416 161 H N 2.115 121.005 119.070 -0.300 0.000 2.638 161 H HA 0.228 4.787 4.556 0.004 0.000 0.303 161 H C -0.548 174.519 175.328 -0.435 0.000 1.034 161 H CA -0.453 55.416 56.048 -0.299 0.000 1.225 161 H CB 0.424 30.106 29.762 -0.132 0.000 1.394 161 H HN 0.379 nan 8.280 nan 0.000 0.477 162 H N 3.717 122.707 119.070 -0.132 0.000 2.668 162 H HA 0.147 4.706 4.556 0.006 0.000 0.303 162 H C -0.115 174.953 175.328 -0.433 0.000 1.074 162 H CA -0.149 55.775 56.048 -0.206 0.000 1.406 162 H CB 0.474 30.173 29.762 -0.105 0.000 1.442 162 H HN 0.634 nan 8.280 nan 0.000 0.482 163 H N 2.428 121.383 119.070 -0.192 0.000 2.539 163 H HA 0.265 4.824 4.556 0.005 0.000 0.332 163 H C 0.061 175.058 175.328 -0.553 0.000 1.031 163 H CA -0.484 55.406 56.048 -0.262 0.000 1.206 163 H CB 0.758 30.452 29.762 -0.112 0.000 1.446 163 H HN 0.569 nan 8.280 nan 0.000 0.496 164 H N 2.754 121.672 119.070 -0.253 0.000 2.472 164 H HA 0.377 4.936 4.556 0.005 0.000 0.338 164 H C -0.337 174.672 175.328 -0.530 0.000 1.133 164 H CA -0.494 55.403 56.048 -0.251 0.000 1.216 164 H CB 1.361 31.090 29.762 -0.056 0.000 1.497 164 H HN 0.786 nan 8.280 nan 0.000 0.500 165 H N 0.448 119.607 119.070 0.149 0.000 2.928 165 H HA 0.420 4.979 4.556 0.005 0.000 0.371 165 H C -0.438 174.921 175.328 0.051 0.000 1.186 165 H CA -0.768 55.278 56.048 -0.005 0.000 1.134 165 H CB 1.804 31.555 29.762 -0.020 0.000 1.824 165 H HN 0.826 nan 8.280 nan 0.000 0.554 166 H N 0.000 119.179 119.070 0.182 0.000 2.539 166 H HA 0.000 4.559 4.556 0.005 0.000 0.296 166 H CA 0.000 56.112 56.048 0.107 0.000 1.023 166 H CB 0.000 29.806 29.762 0.074 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496