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 2noq_1_H DATA FIRST_RESID 6 DATA SEQUENCE NPMRDLKIEK LVLNISVGES GDRLTRASKV LEQLSGQTPV QSKARYTVRT DATA SEQUENCE FGIRRNEKIA VHVTVRGPKA EEILERGLKV KEYQLRDRNF SATGNFGFGI DATA SEQUENCE DEHIDLGIKY DPSIGIFGMD FYVVMNRPGA RVTRRKRCKG TVGNSHKTTK DATA SEQUENCE EDTVSWFKQK YDADV 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.537 175.510 0.045 0.000 1.280 6 N CA 0.000 53.070 53.050 0.034 0.000 0.885 6 N CB 0.000 38.505 38.487 0.030 0.000 1.341 7 P HA -0.122 nan 4.420 nan 0.000 0.217 7 P C 1.769 179.073 177.300 0.005 0.000 1.148 7 P CA 1.884 65.006 63.100 0.035 0.000 0.828 7 P CB -0.325 31.387 31.700 0.020 0.000 0.783 8 M N -1.859 117.738 119.600 -0.005 0.000 2.117 8 M HA -0.052 4.429 4.480 0.000 0.000 0.262 8 M C 2.098 178.381 176.300 -0.029 0.000 1.065 8 M CA 1.715 56.999 55.300 -0.027 0.000 1.114 8 M CB -0.916 31.666 32.600 -0.030 0.000 1.361 8 M HN -0.274 nan 8.290 nan 0.000 0.408 9 R N 1.583 122.086 120.500 0.005 0.000 2.120 9 R HA 0.065 4.405 4.340 0.000 0.000 0.234 9 R C -0.008 176.304 176.300 0.019 0.000 1.123 9 R CA 0.666 56.782 56.100 0.028 0.000 0.975 9 R CB -1.281 29.056 30.300 0.063 0.000 0.866 9 R HN 0.499 nan 8.270 nan 0.000 0.446 10 D N 1.011 121.426 120.400 0.024 0.000 2.443 10 D HA 0.004 4.645 4.640 0.000 0.000 0.234 10 D C -0.055 175.966 176.300 -0.465 0.000 1.172 10 D CA 0.316 54.287 54.000 -0.048 0.000 0.878 10 D CB 0.530 41.309 40.800 -0.036 0.000 1.204 10 D HN -0.201 nan 8.370 nan 0.000 0.453 11 L N 1.693 122.217 121.223 -1.166 0.000 2.295 11 L HA 0.379 4.719 4.340 0.000 0.000 0.285 11 L C 0.285 176.486 176.870 -1.114 0.000 1.035 11 L CA -0.530 53.704 54.840 -1.010 0.000 0.806 11 L CB 1.093 42.627 42.059 -0.875 0.000 1.214 11 L HN 0.327 nan 8.230 nan 0.000 0.426 12 K N 1.897 121.970 120.400 -0.545 0.000 2.433 12 K HA 0.837 5.157 4.320 0.000 0.000 0.252 12 K C -0.895 175.624 176.600 -0.135 0.000 1.015 12 K CA -0.823 55.256 56.287 -0.347 0.000 0.860 12 K CB 1.191 33.548 32.500 -0.238 0.000 1.359 12 K HN 0.332 nan 8.250 nan 0.000 0.452 13 I N -1.104 119.486 120.570 0.032 0.000 2.331 13 I HA 0.413 4.583 4.170 0.000 0.000 0.292 13 I C 0.279 176.419 176.117 0.039 0.000 0.998 13 I CA -0.395 60.960 61.300 0.092 0.000 1.267 13 I CB 0.831 38.970 38.000 0.230 0.000 1.386 13 I HN 0.694 nan 8.210 nan 0.000 0.476 14 E N 5.163 125.366 120.200 0.004 0.000 3.099 14 E HA 0.312 4.662 4.350 0.000 0.000 0.259 14 E C -0.633 175.975 176.600 0.013 0.000 1.274 14 E CA -0.873 55.526 56.400 -0.001 0.000 1.111 14 E CB 0.081 29.770 29.700 -0.018 0.000 1.327 14 E HN 0.561 nan 8.360 nan 0.000 0.652 15 K N 1.089 121.495 120.400 0.010 0.000 2.476 15 K HA -0.032 4.289 4.320 0.000 0.000 0.273 15 K C 0.336 176.955 176.600 0.032 0.000 1.056 15 K CA 0.196 56.495 56.287 0.020 0.000 1.150 15 K CB -0.273 32.239 32.500 0.020 0.000 0.838 15 K HN 0.319 nan 8.250 nan 0.000 0.486 16 L N 0.873 122.122 121.223 0.043 0.000 2.491 16 L HA 0.850 5.191 4.340 0.000 0.000 0.264 16 L C -0.007 176.884 176.870 0.035 0.000 1.053 16 L CA -1.220 53.661 54.840 0.069 0.000 0.858 16 L CB 0.316 42.434 42.059 0.098 0.000 1.519 16 L HN 0.456 nan 8.230 nan 0.000 0.508 17 V N 0.693 120.600 119.914 -0.011 0.000 2.915 17 V HA 0.355 4.476 4.120 0.000 0.000 0.273 17 V C -0.767 175.217 176.094 -0.183 0.000 1.538 17 V CA -0.684 61.580 62.300 -0.061 0.000 0.946 17 V CB 1.590 33.424 31.823 0.019 0.000 1.183 17 V HN 1.123 nan 8.190 nan 0.000 0.446 18 L N 4.049 125.123 121.223 -0.248 0.000 2.855 18 L HA 0.842 5.182 4.340 0.000 0.000 0.204 18 L C 0.232 176.875 176.870 -0.378 0.000 1.206 18 L CA 0.204 54.841 54.840 -0.339 0.000 0.942 18 L CB 0.044 41.910 42.059 -0.322 0.000 1.832 18 L HN 0.930 nan 8.230 nan 0.000 0.522 19 N N -2.621 115.817 118.700 -0.436 0.000 3.373 19 N HA 0.512 5.252 4.740 0.000 0.000 0.275 19 N C -1.822 173.407 175.510 -0.467 0.000 1.489 19 N CA -0.304 52.412 53.050 -0.556 0.000 0.872 19 N CB 1.358 39.592 38.487 -0.421 0.000 1.555 19 N HN 0.742 nan 8.380 nan 0.000 0.500 20 I N -0.590 119.761 120.570 -0.366 0.000 3.343 20 I HA 0.538 4.708 4.170 0.000 0.000 0.315 20 I C 0.123 176.187 176.117 -0.089 0.000 1.153 20 I CA -0.318 60.893 61.300 -0.149 0.000 0.952 20 I CB 1.785 39.790 38.000 0.007 0.000 1.287 20 I HN 0.470 nan 8.210 nan 0.000 0.472 21 S N 0.760 116.447 115.700 -0.022 0.000 2.634 21 S HA 0.621 5.091 4.470 0.000 0.000 0.261 21 S C -0.382 174.235 174.600 0.029 0.000 1.271 21 S CA -0.181 58.022 58.200 0.005 0.000 0.985 21 S CB 0.673 63.893 63.200 0.032 0.000 0.968 21 S HN 0.717 nan 8.310 nan 0.000 0.568 22 V N 0.274 120.226 119.914 0.064 0.000 2.904 22 V HA 0.962 5.082 4.120 0.000 0.000 0.305 22 V C 0.752 176.973 176.094 0.212 0.000 1.067 22 V CA 0.359 62.711 62.300 0.085 0.000 1.044 22 V CB 0.093 31.934 31.823 0.029 0.000 1.050 22 V HN 1.518 nan 8.190 nan 0.000 0.475 23 G N 1.797 110.733 108.800 0.226 0.000 2.353 23 G HA2 0.145 4.105 3.960 0.000 0.000 0.615 23 G HA3 0.145 4.105 3.960 0.000 0.000 0.615 23 G C -0.688 174.301 174.900 0.148 0.000 1.280 23 G CA -0.257 45.020 45.100 0.295 0.000 1.000 23 G HN 1.441 nan 8.290 nan 0.000 0.516 24 E N -0.318 119.953 120.200 0.118 0.000 2.374 24 E HA 0.608 4.958 4.350 0.000 0.000 0.260 24 E C -0.233 176.401 176.600 0.057 0.000 1.101 24 E CA 0.004 56.449 56.400 0.074 0.000 0.907 24 E CB 1.626 31.361 29.700 0.058 0.000 1.014 24 E HN 0.915 nan 8.360 nan 0.000 0.427 25 S N -0.197 115.528 115.700 0.042 0.000 2.536 25 S HA 0.556 5.026 4.470 0.000 0.000 0.298 25 S C 0.205 174.815 174.600 0.016 0.000 1.083 25 S CA 0.141 58.361 58.200 0.033 0.000 0.995 25 S CB 0.804 64.026 63.200 0.037 0.000 1.058 25 S HN 1.059 nan 8.310 nan 0.000 0.488 26 G N 3.882 112.687 108.800 0.009 0.000 2.338 26 G HA2 -0.232 3.728 3.960 0.000 0.000 0.296 26 G HA3 -0.232 3.728 3.960 0.000 0.000 0.296 26 G C 0.405 175.308 174.900 0.004 0.000 1.040 26 G CA 0.641 45.741 45.100 -0.000 0.000 1.004 26 G HN 0.818 nan 8.290 nan 0.000 0.509 27 D N 0.676 121.081 120.400 0.008 0.000 2.084 27 D HA -0.141 4.500 4.640 0.000 0.000 0.194 27 D C 2.599 178.902 176.300 0.005 0.000 0.990 27 D CA 1.710 55.716 54.000 0.009 0.000 0.826 27 D CB -0.094 40.712 40.800 0.010 0.000 0.971 27 D HN 0.742 nan 8.370 nan 0.000 0.453 28 R N -0.591 119.910 120.500 0.002 0.000 2.070 28 R HA -0.025 4.315 4.340 0.000 0.000 0.233 28 R C 0.393 176.692 176.300 -0.001 0.000 1.137 28 R CA 0.771 56.871 56.100 0.000 0.000 0.945 28 R CB -0.189 30.110 30.300 -0.001 0.000 0.845 28 R HN 0.163 nan 8.270 nan 0.000 0.430 29 L N -0.187 121.034 121.223 -0.003 0.000 2.403 29 L HA 0.234 4.575 4.340 0.000 0.000 0.253 29 L C -0.401 176.465 176.870 -0.008 0.000 1.045 29 L CA -0.783 54.054 54.840 -0.005 0.000 0.845 29 L CB 1.630 43.685 42.059 -0.007 0.000 1.447 29 L HN 0.073 nan 8.230 nan 0.000 0.411 30 T N 3.375 117.923 114.554 -0.011 0.000 2.736 30 T HA 0.204 4.555 4.350 0.000 0.000 0.275 30 T C 0.005 174.692 174.700 -0.022 0.000 0.962 30 T CA 0.231 62.322 62.100 -0.016 0.000 1.214 30 T CB -0.553 68.302 68.868 -0.020 0.000 0.904 30 T HN 0.407 nan 8.240 nan 0.000 0.529 31 R N 2.883 123.371 120.500 -0.021 0.000 2.810 31 R HA 0.702 5.042 4.340 0.000 0.000 0.266 31 R C 0.865 177.150 176.300 -0.024 0.000 1.061 31 R CA -0.237 55.849 56.100 -0.023 0.000 0.943 31 R CB 0.444 30.736 30.300 -0.013 0.000 1.237 31 R HN 0.631 nan 8.270 nan 0.000 0.459 32 A N -0.320 122.487 122.820 -0.021 0.000 4.109 32 A HA -0.306 4.014 4.320 0.000 0.000 0.250 32 A C 1.425 178.980 177.584 -0.048 0.000 0.772 32 A CA 2.252 54.283 52.037 -0.009 0.000 1.320 32 A CB -2.422 16.588 19.000 0.016 0.000 1.076 32 A HN 0.891 nan 8.150 nan 0.000 0.723 33 S N 0.667 116.307 115.700 -0.101 0.000 2.470 33 S HA -0.079 4.391 4.470 0.000 0.000 0.225 33 S C 1.884 176.390 174.600 -0.157 0.000 1.006 33 S CA 1.342 59.413 58.200 -0.215 0.000 0.934 33 S CB -0.136 62.954 63.200 -0.183 0.000 0.778 33 S HN 1.089 nan 8.310 nan 0.000 0.517 34 K N 2.162 122.510 120.400 -0.085 0.000 2.026 34 K HA 0.042 4.362 4.320 0.000 0.000 0.208 34 K C 1.056 177.625 176.600 -0.053 0.000 1.048 34 K CA 1.043 57.294 56.287 -0.061 0.000 0.929 34 K CB -1.553 30.924 32.500 -0.037 0.000 0.713 34 K HN 0.382 nan 8.250 nan 0.000 0.439 35 V N 2.380 122.271 119.914 -0.037 0.000 2.924 35 V HA 0.139 4.259 4.120 0.000 0.000 0.305 35 V C 1.149 177.230 176.094 -0.023 0.000 1.073 35 V CA 0.556 62.847 62.300 -0.016 0.000 1.098 35 V CB 0.184 32.012 31.823 0.007 0.000 1.000 35 V HN 0.686 nan 8.190 nan 0.000 0.484 36 L N 2.011 123.238 121.223 0.006 0.000 4.342 36 L HA -0.136 4.204 4.340 0.000 0.000 0.395 36 L C 0.022 176.864 176.870 -0.046 0.000 0.764 36 L CA 1.922 56.773 54.840 0.019 0.000 2.417 36 L CB -2.212 39.837 42.059 -0.016 0.000 1.210 36 L HN 0.698 nan 8.230 nan 0.000 0.626 37 E N 0.357 120.521 120.200 -0.060 0.000 2.191 37 E HA 0.585 4.935 4.350 0.000 0.000 0.274 37 E C 0.283 176.863 176.600 -0.033 0.000 0.948 37 E CA -0.268 56.099 56.400 -0.055 0.000 0.802 37 E CB 1.047 30.709 29.700 -0.064 0.000 1.137 37 E HN 0.309 nan 8.360 nan 0.000 0.397 38 Q N -0.401 119.383 119.800 -0.026 0.000 2.374 38 Q HA -0.204 4.136 4.340 0.000 0.000 0.218 38 Q C -0.860 175.131 176.000 -0.015 0.000 0.691 38 Q CA 0.930 56.722 55.803 -0.018 0.000 1.340 38 Q CB -1.343 27.385 28.738 -0.016 0.000 1.498 38 Q HN 0.512 nan 8.270 nan 0.000 0.739 39 L N -1.221 119.992 121.223 -0.018 0.000 2.406 39 L HA 0.589 4.929 4.340 0.000 0.000 0.272 39 L C 0.021 176.879 176.870 -0.019 0.000 0.980 39 L CA 0.341 55.171 54.840 -0.017 0.000 0.831 39 L CB 1.421 43.471 42.059 -0.015 0.000 1.253 39 L HN 0.260 nan 8.230 nan 0.000 0.406 40 S N 2.839 118.525 115.700 -0.023 0.000 2.361 40 S HA -0.214 4.256 4.470 0.000 0.000 0.247 40 S C 1.062 175.653 174.600 -0.016 0.000 1.218 40 S CA 1.767 59.952 58.200 -0.025 0.000 1.502 40 S CB -1.398 61.783 63.200 -0.032 0.000 1.893 40 S HN 1.684 nan 8.310 nan 0.000 0.610 41 G N -0.073 108.718 108.800 -0.015 0.000 2.336 41 G HA2 -0.301 3.659 3.960 0.000 0.000 0.233 41 G HA3 -0.301 3.659 3.960 0.000 0.000 0.233 41 G C -0.084 174.808 174.900 -0.014 0.000 1.053 41 G CA 0.781 45.874 45.100 -0.012 0.000 0.625 41 G HN 0.616 nan 8.290 nan 0.000 0.511 42 Q N -0.204 119.588 119.800 -0.012 0.000 2.576 42 Q HA 0.757 5.097 4.340 0.000 0.000 0.249 42 Q C -0.626 175.360 176.000 -0.023 0.000 1.041 42 Q CA -0.052 55.743 55.803 -0.012 0.000 0.928 42 Q CB 1.200 29.936 28.738 -0.003 0.000 1.302 42 Q HN 0.209 nan 8.270 nan 0.000 0.504 43 T N 2.267 116.804 114.554 -0.029 0.000 3.103 43 T HA 0.442 4.792 4.350 0.000 0.000 0.352 43 T C -2.465 172.208 174.700 -0.046 0.000 1.048 43 T CA -0.875 61.185 62.100 -0.066 0.000 1.175 43 T CB 1.212 70.030 68.868 -0.083 0.000 1.029 43 T HN 0.203 nan 8.240 nan 0.000 0.498 44 P HA 0.677 nan 4.420 nan 0.000 0.281 44 P C -0.987 176.342 177.300 0.048 0.000 1.264 44 P CA -0.718 62.416 63.100 0.058 0.000 0.824 44 P CB 1.148 32.916 31.700 0.114 0.000 1.092 45 V N 0.681 120.625 119.914 0.050 0.000 3.087 45 V HA 0.561 4.681 4.120 0.000 0.000 0.306 45 V C -1.212 174.912 176.094 0.050 0.000 1.187 45 V CA -0.429 61.900 62.300 0.048 0.000 0.999 45 V CB 2.028 33.853 31.823 0.003 0.000 1.049 45 V HN 0.801 nan 8.190 nan 0.000 0.431 46 Q N 3.438 123.267 119.800 0.049 0.000 2.991 46 Q HA 0.902 5.242 4.340 0.000 0.000 0.322 46 Q C -1.049 174.960 176.000 0.016 0.000 0.978 46 Q CA -0.479 55.340 55.803 0.025 0.000 0.787 46 Q CB 2.196 30.943 28.738 0.014 0.000 1.492 46 Q HN 0.990 nan 8.270 nan 0.000 0.498 47 S N -1.081 114.622 115.700 0.005 0.000 2.806 47 S HA 0.787 5.257 4.470 0.000 0.000 0.306 47 S C -1.084 173.510 174.600 -0.011 0.000 1.167 47 S CA -0.797 57.403 58.200 0.000 0.000 0.847 47 S CB 2.214 65.415 63.200 0.002 0.000 1.216 47 S HN 0.754 nan 8.310 nan 0.000 0.532 48 K N -1.050 119.340 120.400 -0.016 0.000 2.399 48 K HA 0.822 5.142 4.320 0.000 0.000 0.260 48 K C -0.976 175.612 176.600 -0.019 0.000 1.049 48 K CA -0.721 55.547 56.287 -0.031 0.000 0.890 48 K CB 1.909 34.370 32.500 -0.065 0.000 1.430 48 K HN 0.962 nan 8.250 nan 0.000 0.459 49 A N 0.620 123.426 122.820 -0.024 0.000 2.548 49 A HA 0.785 5.106 4.320 0.000 0.000 0.262 49 A C -1.113 176.465 177.584 -0.009 0.000 1.271 49 A CA -0.175 51.859 52.037 -0.004 0.000 0.839 49 A CB 0.992 19.991 19.000 -0.001 0.000 1.381 49 A HN 0.816 nan 8.150 nan 0.000 0.468 50 R N -1.706 118.807 120.500 0.021 0.000 2.650 50 R HA -0.185 4.155 4.340 0.000 0.000 0.315 50 R C -0.313 176.013 176.300 0.044 0.000 0.986 50 R CA 1.103 57.215 56.100 0.021 0.000 0.744 50 R CB -2.638 27.637 30.300 -0.042 0.000 2.072 50 R HN 1.359 nan 8.270 nan 0.000 0.477 51 Y N 2.058 122.347 120.300 -0.019 0.000 2.070 51 Y HA 0.056 4.606 4.550 0.000 0.000 0.279 51 Y C 0.700 176.608 175.900 0.014 0.000 1.134 51 Y CA 2.132 60.231 58.100 -0.003 0.000 1.113 51 Y CB 0.071 38.532 38.460 0.002 0.000 0.981 51 Y HN 0.422 nan 8.280 nan 0.000 0.487 52 T N 3.843 118.098 114.554 -0.497 0.000 2.739 52 T HA 0.482 4.833 4.350 0.000 0.000 0.298 52 T C -0.902 173.657 174.700 -0.235 0.000 0.929 52 T CA -0.299 61.411 62.100 -0.650 0.000 1.014 52 T CB 0.211 68.765 68.868 -0.523 0.000 0.914 52 T HN 0.182 nan 8.240 nan 0.000 0.509 53 V N 3.647 123.479 119.914 -0.137 0.000 2.459 53 V HA 0.430 4.550 4.120 0.000 0.000 0.295 53 V C 1.369 177.494 176.094 0.051 0.000 1.029 53 V CA -1.348 60.990 62.300 0.063 0.000 0.874 53 V CB 1.428 33.416 31.823 0.276 0.000 0.985 53 V HN 0.831 nan 8.190 nan 0.000 0.438 54 R N 2.124 122.650 120.500 0.044 0.000 2.070 54 R HA -0.111 4.230 4.340 0.000 0.000 0.233 54 R C 1.507 177.791 176.300 -0.026 0.000 1.137 54 R CA 1.954 58.051 56.100 -0.006 0.000 0.945 54 R CB -0.506 29.789 30.300 -0.008 0.000 0.845 54 R HN 0.638 nan 8.270 nan 0.000 0.430 55 T N -0.776 113.740 114.554 -0.064 0.000 3.215 55 T HA 0.335 4.685 4.350 0.000 0.000 0.271 55 T C -0.768 173.759 174.700 -0.289 0.000 1.012 55 T CA -0.567 61.429 62.100 -0.172 0.000 0.899 55 T CB -0.095 68.633 68.868 -0.233 0.000 1.089 55 T HN 0.106 nan 8.240 nan 0.000 0.552 56 F N 0.079 120.005 119.950 -0.040 0.000 2.695 56 F HA 0.721 5.248 4.527 0.000 0.000 0.392 56 F C 1.528 177.303 175.800 -0.042 0.000 1.209 56 F CA -0.718 57.262 58.000 -0.033 0.000 1.138 56 F CB 0.198 39.179 39.000 -0.032 0.000 1.557 56 F HN 0.058 nan 8.300 nan 0.000 0.496 57 G N -0.088 108.895 108.800 0.304 0.000 2.588 57 G HA2 0.433 4.393 3.960 0.000 0.000 0.278 57 G HA3 0.433 4.393 3.960 0.000 0.000 0.278 57 G C -0.241 174.693 174.900 0.056 0.000 1.307 57 G CA -0.347 44.833 45.100 0.134 0.000 1.016 57 G HN 0.692 nan 8.290 nan 0.000 0.503 58 I N -2.364 118.224 120.570 0.030 0.000 3.376 58 I HA 0.408 4.579 4.170 0.000 0.000 0.326 58 I C 0.403 176.683 176.117 0.272 0.000 1.538 58 I CA -0.725 60.538 61.300 -0.061 0.000 0.989 58 I CB 0.285 38.158 38.000 -0.212 0.000 1.413 58 I HN 0.254 nan 8.210 nan 0.000 0.547 59 R N 1.689 122.293 120.500 0.173 0.000 2.500 59 R HA 0.449 4.789 4.340 0.000 0.000 0.275 59 R C -0.162 176.240 176.300 0.170 0.000 1.051 59 R CA -0.038 56.160 56.100 0.164 0.000 1.088 59 R CB 1.643 32.001 30.300 0.096 0.000 1.063 59 R HN 0.275 nan 8.270 nan 0.000 0.511 60 R N 1.488 122.060 120.500 0.120 0.000 1.991 60 R HA 0.036 4.376 4.340 0.000 0.000 0.205 60 R C 0.104 176.431 176.300 0.045 0.000 1.356 60 R CA 1.337 57.487 56.100 0.083 0.000 1.066 60 R CB -0.985 29.326 30.300 0.020 0.000 0.854 60 R HN 0.880 nan 8.270 nan 0.000 0.487 61 N N 1.855 120.570 118.700 0.025 0.000 2.411 61 N HA -0.031 4.709 4.740 0.000 0.000 0.265 61 N C -0.563 174.959 175.510 0.021 0.000 1.266 61 N CA 0.007 53.067 53.050 0.015 0.000 0.889 61 N CB 0.562 39.054 38.487 0.008 0.000 1.069 61 N HN 0.045 nan 8.380 nan 0.000 0.476 62 E N 1.472 121.681 120.200 0.014 0.000 2.195 62 E HA 0.195 4.545 4.350 0.000 0.000 0.271 62 E C 0.151 176.760 176.600 0.015 0.000 0.923 62 E CA -0.796 55.614 56.400 0.016 0.000 0.790 62 E CB 1.308 31.007 29.700 -0.001 0.000 1.155 62 E HN 0.482 nan 8.360 nan 0.000 0.402 63 K N 2.031 122.444 120.400 0.022 0.000 2.217 63 K HA -0.014 4.306 4.320 0.000 0.000 0.202 63 K C 0.922 177.537 176.600 0.024 0.000 1.051 63 K CA -0.090 56.209 56.287 0.021 0.000 0.952 63 K CB -0.547 31.967 32.500 0.024 0.000 0.736 63 K HN 0.534 nan 8.250 nan 0.000 0.453 64 I N 1.568 122.153 120.570 0.025 0.000 3.383 64 I HA -0.341 3.829 4.170 0.000 0.000 0.345 64 I C 1.290 177.430 176.117 0.039 0.000 1.097 64 I CA 0.054 61.369 61.300 0.025 0.000 1.828 64 I CB 0.455 38.451 38.000 -0.006 0.000 1.148 64 I HN 0.285 nan 8.210 nan 0.000 0.428 65 A N 6.753 129.611 122.820 0.063 0.000 1.933 65 A HA -0.000 4.320 4.320 0.000 0.000 0.218 65 A C 1.120 178.854 177.584 0.250 0.000 1.175 65 A CA 1.092 53.203 52.037 0.124 0.000 0.628 65 A CB -0.799 18.288 19.000 0.145 0.000 0.814 65 A HN 0.766 nan 8.150 nan 0.000 0.444 66 V N 2.497 122.475 119.914 0.107 0.000 2.988 66 V HA -0.011 4.109 4.120 0.000 0.000 0.272 66 V C 0.412 176.539 176.094 0.055 0.000 1.539 66 V CA 1.659 63.935 62.300 -0.041 0.000 1.508 66 V CB -1.044 30.726 31.823 -0.089 0.000 0.887 66 V HN 0.944 nan 8.190 nan 0.000 0.522 67 H N 0.528 119.556 119.070 -0.070 0.000 2.895 67 H HA 0.642 5.198 4.556 0.000 0.000 0.258 67 H C -0.921 174.362 175.328 -0.076 0.000 1.423 67 H CA -0.378 55.634 56.048 -0.060 0.000 1.235 67 H CB 1.095 30.828 29.762 -0.049 0.000 1.818 67 H HN 0.914 nan 8.280 nan 0.000 0.457 68 V N -1.503 118.466 119.914 0.092 0.000 2.020 68 V HA 0.137 4.257 4.120 0.000 0.000 0.360 68 V C 0.109 176.203 176.094 0.000 0.000 1.667 68 V CA 0.264 62.588 62.300 0.039 0.000 0.846 68 V CB -0.320 31.492 31.823 -0.018 0.000 1.048 68 V HN 1.501 nan 8.190 nan 0.000 0.152 69 T N -1.949 112.599 114.554 -0.010 0.000 2.644 69 T HA 0.788 5.138 4.350 0.000 0.000 0.266 69 T C -1.041 173.655 174.700 -0.008 0.000 1.726 69 T CA 1.084 63.187 62.100 0.005 0.000 0.981 69 T CB 0.598 69.476 68.868 0.017 0.000 2.082 69 T HN 2.639 nan 8.240 nan 0.000 0.412 70 V N -1.205 118.710 119.914 0.003 0.000 4.111 70 V HA 0.829 4.949 4.120 0.000 0.000 0.327 70 V C -1.008 175.091 176.094 0.008 0.000 1.830 70 V CA 0.135 62.436 62.300 0.001 0.000 0.886 70 V CB 0.457 32.285 31.823 0.008 0.000 0.931 70 V HN 1.588 nan 8.190 nan 0.000 0.467 71 R N 0.751 121.259 120.500 0.013 0.000 4.858 71 R HA 0.521 4.861 4.340 0.000 0.000 0.240 71 R C -0.187 176.123 176.300 0.016 0.000 0.898 71 R CA 0.245 56.353 56.100 0.013 0.000 0.595 71 R CB -0.699 29.607 30.300 0.010 0.000 2.095 71 R HN 2.682 nan 8.270 nan 0.000 0.360 72 G N 0.343 109.153 108.800 0.016 0.000 2.760 72 G HA2 0.606 4.567 3.960 0.000 0.000 0.296 72 G HA3 0.606 4.567 3.960 0.000 0.000 0.296 72 G C -2.442 172.469 174.900 0.019 0.000 1.427 72 G CA -0.838 44.275 45.100 0.021 0.000 1.109 72 G HN 0.396 nan 8.290 nan 0.000 0.553 73 P HA 0.147 nan 4.420 nan 0.000 0.262 73 P C 1.306 178.624 177.300 0.030 0.000 1.304 73 P CA -0.168 62.951 63.100 0.031 0.000 0.859 73 P CB 0.772 32.491 31.700 0.031 0.000 1.310 74 K N 1.643 122.055 120.400 0.020 0.000 2.103 74 K HA -0.058 4.262 4.320 0.000 0.000 0.207 74 K C 0.902 177.510 176.600 0.012 0.000 1.048 74 K CA 1.012 57.307 56.287 0.013 0.000 0.930 74 K CB -0.567 31.936 32.500 0.005 0.000 0.716 74 K HN 0.104 nan 8.250 nan 0.000 0.444 75 A N 1.822 124.653 122.820 0.018 0.000 2.969 75 A HA 0.442 4.762 4.320 0.000 0.000 0.328 75 A C -1.114 176.502 177.584 0.054 0.000 1.355 75 A CA -0.288 51.762 52.037 0.021 0.000 1.018 75 A CB 0.162 19.167 19.000 0.009 0.000 1.159 75 A HN 0.162 nan 8.150 nan 0.000 0.505 76 E N 0.002 120.236 120.200 0.057 0.000 2.393 76 E HA 0.339 4.689 4.350 0.000 0.000 0.282 76 E C -0.824 175.804 176.600 0.046 0.000 1.096 76 E CA 0.002 56.450 56.400 0.079 0.000 0.866 76 E CB 0.448 30.202 29.700 0.091 0.000 1.232 76 E HN 0.693 nan 8.360 nan 0.000 0.431 77 E N 1.233 121.456 120.200 0.038 0.000 2.197 77 E HA -0.083 4.267 4.350 0.000 0.000 0.184 77 E C -0.348 176.259 176.600 0.012 0.000 1.439 77 E CA 1.316 57.730 56.400 0.023 0.000 0.688 77 E CB -1.927 27.788 29.700 0.025 0.000 1.090 77 E HN 1.012 nan 8.360 nan 0.000 0.341 78 I N -3.713 116.860 120.570 0.006 0.000 2.381 78 I HA 0.096 4.266 4.170 0.000 0.000 0.314 78 I C -0.111 176.017 176.117 0.019 0.000 2.999 78 I CA -0.377 60.923 61.300 0.001 0.000 1.070 78 I CB -0.225 37.762 38.000 -0.022 0.000 2.576 78 I HN 0.789 nan 8.210 nan 0.000 0.680 79 L N 1.576 122.846 121.223 0.078 0.000 4.291 79 L HA -0.146 4.194 4.340 0.000 0.000 0.413 79 L C -0.956 175.823 176.870 -0.152 0.000 1.162 79 L CA 1.899 56.786 54.840 0.077 0.000 0.961 79 L CB -1.080 41.036 42.059 0.095 0.000 2.095 79 L HN 1.016 nan 8.230 nan 0.000 0.838 80 E N 0.330 120.470 120.200 -0.100 0.000 2.287 80 E HA 0.443 4.793 4.350 0.000 0.000 0.274 80 E C 0.434 176.995 176.600 -0.066 0.000 0.896 80 E CA -0.437 55.888 56.400 -0.125 0.000 0.788 80 E CB 1.278 30.956 29.700 -0.036 0.000 1.244 80 E HN 0.244 nan 8.360 nan 0.000 0.408 81 R N 0.746 121.202 120.500 -0.073 0.000 3.951 81 R HA -0.236 4.104 4.340 0.000 0.000 0.352 81 R C 0.845 177.144 176.300 -0.001 0.000 1.178 81 R CA 1.132 57.219 56.100 -0.022 0.000 0.949 81 R CB -1.569 28.729 30.300 -0.003 0.000 1.452 81 R HN 0.673 nan 8.270 nan 0.000 0.540 82 G N 0.124 108.922 108.800 -0.003 0.000 2.687 82 G HA2 0.203 4.163 3.960 0.000 0.000 0.222 82 G HA3 0.203 4.163 3.960 0.000 0.000 0.222 82 G C 0.331 175.260 174.900 0.050 0.000 1.445 82 G CA -0.286 44.887 45.100 0.123 0.000 0.836 82 G HN 0.040 nan 8.290 nan 0.000 0.598 83 L N 0.479 121.630 121.223 -0.121 0.000 2.482 83 L HA 0.270 4.610 4.340 0.000 0.000 0.273 83 L C 1.011 177.848 176.870 -0.055 0.000 1.228 83 L CA 1.183 55.938 54.840 -0.141 0.000 0.827 83 L CB 1.125 43.024 42.059 -0.268 0.000 1.099 83 L HN 0.629 nan 8.230 nan 0.000 0.494 84 K N 1.355 121.792 120.400 0.060 0.000 3.434 84 K HA -0.133 4.187 4.320 0.000 0.000 0.303 84 K C -0.712 175.904 176.600 0.026 0.000 1.351 84 K CA 1.216 57.546 56.287 0.072 0.000 0.900 84 K CB -1.751 30.797 32.500 0.080 0.000 1.385 84 K HN 0.534 nan 8.250 nan 0.000 0.477 85 V N -2.876 117.045 119.914 0.012 0.000 4.247 85 V HA 0.526 4.646 4.120 0.000 0.000 0.284 85 V C 0.296 176.343 176.094 -0.078 0.000 1.349 85 V CA -0.750 61.534 62.300 -0.027 0.000 0.885 85 V CB 0.442 32.252 31.823 -0.021 0.000 1.296 85 V HN 0.094 nan 8.190 nan 0.000 0.458 86 K N 1.212 121.514 120.400 -0.164 0.000 2.419 86 K HA 0.317 4.638 4.320 0.000 0.000 0.282 86 K C -1.029 175.401 176.600 -0.284 0.000 1.056 86 K CA 0.802 56.914 56.287 -0.291 0.000 1.035 86 K CB -0.105 32.183 32.500 -0.355 0.000 0.921 86 K HN 0.633 nan 8.250 nan 0.000 0.472 87 E N 2.602 122.689 120.200 -0.187 0.000 2.642 87 E HA 0.105 4.455 4.350 0.000 0.000 0.284 87 E C -0.652 175.935 176.600 -0.020 0.000 1.039 87 E CA -0.191 56.254 56.400 0.075 0.000 0.777 87 E CB 0.485 30.344 29.700 0.265 0.000 1.473 87 E HN 0.425 nan 8.360 nan 0.000 0.388 88 Y N 1.166 121.537 120.300 0.119 0.000 2.145 88 Y HA -0.158 4.392 4.550 0.000 0.000 0.286 88 Y C 1.306 177.263 175.900 0.095 0.000 1.145 88 Y CA 1.036 59.186 58.100 0.083 0.000 1.148 88 Y CB 0.383 38.881 38.460 0.063 0.000 0.981 88 Y HN 0.355 nan 8.280 nan 0.000 0.507 89 Q N 0.741 120.716 119.800 0.292 0.000 2.363 89 Q HA 0.195 4.535 4.340 0.000 0.000 0.265 89 Q C 0.540 176.658 176.000 0.198 0.000 1.032 89 Q CA -0.135 55.778 55.803 0.183 0.000 0.746 89 Q CB 1.636 30.449 28.738 0.125 0.000 1.237 89 Q HN 0.552 nan 8.270 nan 0.000 0.475 90 L N 2.537 123.855 121.223 0.159 0.000 2.017 90 L HA -0.116 4.224 4.340 0.000 0.000 0.208 90 L C 0.366 177.249 176.870 0.021 0.000 1.073 90 L CA 1.781 56.721 54.840 0.166 0.000 0.745 90 L CB 0.245 42.393 42.059 0.148 0.000 0.894 90 L HN 0.755 nan 8.230 nan 0.000 0.432 91 R N -2.116 118.370 120.500 -0.022 0.000 2.831 91 R HA 0.598 4.938 4.340 0.000 0.000 0.266 91 R C -1.116 175.024 176.300 -0.267 0.000 1.051 91 R CA -0.598 55.359 56.100 -0.238 0.000 0.943 91 R CB 1.114 31.369 30.300 -0.074 0.000 1.228 91 R HN -0.049 nan 8.270 nan 0.000 0.467 92 D N -1.345 118.763 120.400 -0.487 0.000 5.570 92 D HA -0.076 4.564 4.640 0.000 0.000 0.354 92 D C 0.473 176.555 176.300 -0.362 0.000 1.917 92 D CA 0.155 53.974 54.000 -0.301 0.000 1.041 92 D CB -0.345 40.363 40.800 -0.153 0.000 1.718 92 D HN 0.527 nan 8.370 nan 0.000 0.689 93 R N 1.412 121.788 120.500 -0.206 0.000 2.193 93 R HA -0.090 4.250 4.340 0.000 0.000 0.229 93 R C 1.498 177.723 176.300 -0.125 0.000 1.110 93 R CA 1.752 57.775 56.100 -0.129 0.000 0.988 93 R CB -0.252 30.007 30.300 -0.068 0.000 0.871 93 R HN 0.147 nan 8.270 nan 0.000 0.458 94 N N 0.487 119.054 118.700 -0.222 0.000 2.036 94 N HA -0.159 4.581 4.740 0.000 0.000 0.195 94 N C 0.186 175.746 175.510 0.083 0.000 1.037 94 N CA 1.697 54.688 53.050 -0.098 0.000 0.855 94 N CB -0.198 38.158 38.487 -0.217 0.000 1.033 94 N HN 0.231 nan 8.380 nan 0.000 0.423 95 F N -1.994 118.008 119.950 0.086 0.000 2.557 95 F HA 0.750 5.277 4.527 0.000 0.000 0.336 95 F C 0.667 176.172 175.800 -0.492 0.000 1.058 95 F CA -1.164 56.724 58.000 -0.186 0.000 0.988 95 F CB 0.765 39.498 39.000 -0.445 0.000 1.275 95 F HN -0.246 nan 8.300 nan 0.000 0.488 96 S N -0.707 114.358 115.700 -1.059 0.000 2.900 96 S HA 0.775 5.246 4.470 0.000 0.000 0.320 96 S C -0.903 173.504 174.600 -0.321 0.000 1.130 96 S CA -0.467 57.471 58.200 -0.437 0.000 0.863 96 S CB 1.023 64.233 63.200 0.017 0.000 1.295 96 S HN 1.072 nan 8.310 nan 0.000 0.596 97 A N 1.061 123.816 122.820 -0.108 0.000 2.505 97 A HA 0.491 4.811 4.320 0.000 0.000 0.271 97 A C 0.860 178.402 177.584 -0.071 0.000 1.112 97 A CA 1.245 53.246 52.037 -0.061 0.000 0.781 97 A CB -0.956 18.038 19.000 -0.010 0.000 1.059 97 A HN 1.178 nan 8.150 nan 0.000 0.508 98 T N 0.298 114.795 114.554 -0.094 0.000 5.075 98 T HA 0.194 4.544 4.350 0.000 0.000 0.268 98 T C 1.029 175.660 174.700 -0.115 0.000 2.128 98 T CA 1.475 63.523 62.100 -0.086 0.000 3.428 98 T CB -1.261 67.567 68.868 -0.067 0.000 0.464 98 T HN 2.662 nan 8.240 nan 0.000 0.786 99 G N 1.445 110.147 108.800 -0.164 0.000 2.055 99 G HA2 0.038 3.998 3.960 0.000 0.000 0.160 99 G HA3 0.038 3.998 3.960 0.000 0.000 0.160 99 G C -0.894 173.805 174.900 -0.335 0.000 1.087 99 G CA -0.028 44.966 45.100 -0.177 0.000 1.269 99 G HN 0.661 nan 8.290 nan 0.000 0.461 100 N N -0.089 118.349 118.700 -0.435 0.000 2.463 100 N HA 0.690 5.430 4.740 0.000 0.000 0.270 100 N C -1.089 174.202 175.510 -0.364 0.000 1.205 100 N CA -0.014 52.612 53.050 -0.706 0.000 0.974 100 N CB 0.718 38.893 38.487 -0.521 0.000 1.197 100 N HN 0.224 nan 8.380 nan 0.000 0.504 101 F N -1.069 118.758 119.950 -0.205 0.000 2.923 101 F HA 0.628 5.155 4.527 0.000 0.000 0.323 101 F C 0.145 175.984 175.800 0.065 0.000 1.189 101 F CA -0.922 57.120 58.000 0.071 0.000 0.930 101 F CB 1.453 40.623 39.000 0.284 0.000 1.414 101 F HN 0.416 nan 8.300 nan 0.000 0.496 102 G N 0.577 109.619 108.800 0.403 0.000 2.711 102 G HA2 0.605 4.565 3.960 0.000 0.000 0.288 102 G HA3 0.605 4.565 3.960 0.000 0.000 0.288 102 G C -2.203 172.848 174.900 0.251 0.000 1.451 102 G CA -0.245 45.033 45.100 0.298 0.000 1.186 102 G HN 0.309 nan 8.290 nan 0.000 0.560 103 F N 0.556 120.710 119.950 0.339 0.000 3.523 103 F HA 0.859 5.386 4.527 0.000 0.000 0.328 103 F C 0.765 176.749 175.800 0.306 0.000 1.181 103 F CA 0.326 58.461 58.000 0.224 0.000 0.901 103 F CB 1.331 40.391 39.000 0.101 0.000 1.586 103 F HN 0.904 nan 8.300 nan 0.000 0.520 104 G N 0.350 109.525 108.800 0.625 0.000 2.929 104 G HA2 0.362 4.322 3.960 0.000 0.000 0.123 104 G HA3 0.362 4.322 3.960 0.000 0.000 0.123 104 G C -1.759 173.170 174.900 0.049 0.000 1.212 104 G CA -0.425 44.860 45.100 0.309 0.000 1.238 104 G HN 0.304 nan 8.290 nan 0.000 0.617 105 I N 3.034 123.608 120.570 0.007 0.000 2.354 105 I HA 0.324 4.495 4.170 0.000 0.000 0.292 105 I C -0.585 175.431 176.117 -0.168 0.000 0.989 105 I CA -0.711 60.517 61.300 -0.119 0.000 1.188 105 I CB 1.132 39.100 38.000 -0.054 0.000 1.342 105 I HN 0.643 nan 8.210 nan 0.000 0.457 106 D N 5.633 125.819 120.400 -0.357 0.000 2.423 106 D HA 0.294 4.934 4.640 0.000 0.000 0.255 106 D C -0.381 175.842 176.300 -0.129 0.000 1.174 106 D CA -0.376 53.464 54.000 -0.267 0.000 1.008 106 D CB 1.819 42.365 40.800 -0.424 0.000 1.101 106 D HN 0.570 nan 8.370 nan 0.000 0.516 107 E N -1.217 118.951 120.200 -0.053 0.000 2.299 107 E HA 0.207 4.557 4.350 0.000 0.000 0.265 107 E C -0.955 175.629 176.600 -0.026 0.000 0.911 107 E CA -0.892 55.502 56.400 -0.011 0.000 0.789 107 E CB 1.044 30.776 29.700 0.052 0.000 1.246 107 E HN 0.410 nan 8.360 nan 0.000 0.427 108 H N 1.957 121.029 119.070 0.004 0.000 3.145 108 H HA 0.252 4.808 4.556 0.000 0.000 0.263 108 H C -0.475 174.864 175.328 0.019 0.000 1.057 108 H CA 0.815 56.867 56.048 0.008 0.000 1.477 108 H CB -0.110 29.655 29.762 0.005 0.000 1.529 108 H HN 0.238 nan 8.280 nan 0.000 0.508 109 I N 1.075 121.706 120.570 0.102 0.000 3.095 109 I HA 0.131 4.301 4.170 0.000 0.000 0.310 109 I C -0.388 175.770 176.117 0.069 0.000 1.196 109 I CA -1.208 60.142 61.300 0.082 0.000 0.985 109 I CB 2.233 40.273 38.000 0.067 0.000 1.250 109 I HN 0.380 nan 8.210 nan 0.000 0.446 110 D N 3.265 123.700 120.400 0.059 0.000 2.339 110 D HA 0.508 5.148 4.640 0.000 0.000 0.256 110 D C -1.117 175.212 176.300 0.047 0.000 1.214 110 D CA 0.423 54.454 54.000 0.051 0.000 0.877 110 D CB 0.469 41.295 40.800 0.044 0.000 1.111 110 D HN 0.185 nan 8.370 nan 0.000 0.478 111 L N 1.749 122.998 121.223 0.045 0.000 2.322 111 L HA 0.710 5.051 4.340 0.000 0.000 0.252 111 L C 1.468 178.363 176.870 0.041 0.000 1.055 111 L CA -0.285 54.581 54.840 0.043 0.000 0.849 111 L CB 1.700 43.786 42.059 0.045 0.000 1.446 111 L HN 0.566 nan 8.230 nan 0.000 0.416 112 G N 0.714 109.538 108.800 0.040 0.000 2.490 112 G HA2 -0.225 3.735 3.960 0.000 0.000 0.214 112 G HA3 -0.225 3.735 3.960 0.000 0.000 0.214 112 G C 0.337 175.262 174.900 0.041 0.000 1.151 112 G CA 0.137 45.260 45.100 0.038 0.000 0.684 112 G HN 0.864 nan 8.290 nan 0.000 0.518 113 I N -1.833 118.763 120.570 0.043 0.000 2.243 113 I HA 0.829 5.000 4.170 0.000 0.000 0.289 113 I C -0.142 176.008 176.117 0.056 0.000 1.140 113 I CA -0.538 60.791 61.300 0.047 0.000 1.289 113 I CB 0.767 38.791 38.000 0.040 0.000 1.498 113 I HN 0.082 nan 8.210 nan 0.000 0.561 114 K N 2.655 123.098 120.400 0.072 0.000 2.680 114 K HA 0.143 4.463 4.320 0.000 0.000 0.295 114 K C -0.513 176.178 176.600 0.151 0.000 1.052 114 K CA -0.653 55.692 56.287 0.098 0.000 0.863 114 K CB 0.829 33.377 32.500 0.080 0.000 1.549 114 K HN 0.185 nan 8.250 nan 0.000 0.391 115 Y N 1.735 122.044 120.300 0.016 0.000 2.497 115 Y HA -0.048 4.503 4.550 0.000 0.000 0.292 115 Y C -0.369 175.542 175.900 0.019 0.000 1.137 115 Y CA 2.152 60.261 58.100 0.016 0.000 1.285 115 Y CB -0.040 38.429 38.460 0.015 0.000 0.991 115 Y HN 0.814 nan 8.280 nan 0.000 0.556 116 D N -0.638 119.780 120.400 0.031 0.000 2.809 116 D HA -0.147 4.493 4.640 0.000 0.000 0.234 116 D C -2.528 173.753 176.300 -0.031 0.000 1.111 116 D CA 0.445 54.428 54.000 -0.029 0.000 0.726 116 D CB -0.879 39.872 40.800 -0.081 0.000 1.089 116 D HN 0.282 nan 8.370 nan 0.000 0.436 117 P HA 0.355 nan 4.420 nan 0.000 0.274 117 P C -0.460 176.850 177.300 0.016 0.000 1.237 117 P CA -0.265 62.872 63.100 0.061 0.000 0.793 117 P CB 1.696 33.447 31.700 0.086 0.000 0.977 118 S N 0.402 116.096 115.700 -0.010 0.000 2.595 118 S HA 0.309 4.779 4.470 0.000 0.000 0.281 118 S C 0.816 175.344 174.600 -0.121 0.000 1.117 118 S CA -0.836 57.314 58.200 -0.085 0.000 0.873 118 S CB 0.967 64.035 63.200 -0.220 0.000 1.108 118 S HN 0.435 nan 8.310 nan 0.000 0.477 119 I N 3.150 123.674 120.570 -0.077 0.000 2.252 119 I HA 0.133 4.303 4.170 0.000 0.000 0.245 119 I C 1.262 177.329 176.117 -0.083 0.000 1.102 119 I CA 1.576 62.848 61.300 -0.047 0.000 1.385 119 I CB -1.620 36.399 38.000 0.032 0.000 1.064 119 I HN 0.918 nan 8.210 nan 0.000 0.414 120 G N 2.789 111.483 108.800 -0.178 0.000 2.572 120 G HA2 -0.154 3.806 3.960 0.000 0.000 0.254 120 G HA3 -0.154 3.806 3.960 0.000 0.000 0.254 120 G C -0.136 174.692 174.900 -0.121 0.000 0.688 120 G CA 0.258 45.149 45.100 -0.347 0.000 1.025 120 G HN 0.557 nan 8.290 nan 0.000 0.313 121 I N 3.044 123.682 120.570 0.113 0.000 2.448 121 I HA 0.571 4.741 4.170 0.000 0.000 0.281 121 I C -1.181 175.067 176.117 0.218 0.000 1.027 121 I CA -1.249 60.114 61.300 0.105 0.000 1.111 121 I CB 0.759 38.805 38.000 0.076 0.000 1.236 121 I HN 0.364 nan 8.210 nan 0.000 0.452 122 F N 8.418 128.437 119.950 0.116 0.000 2.375 122 F HA 0.749 5.276 4.527 0.000 0.000 0.361 122 F C 0.590 176.489 175.800 0.166 0.000 1.117 122 F CA 0.588 58.684 58.000 0.161 0.000 1.037 122 F CB 0.774 39.889 39.000 0.192 0.000 1.192 122 F HN 0.736 nan 8.300 nan 0.000 0.452 123 G N 5.433 113.977 108.800 -0.427 0.000 2.645 123 G HA2 -0.273 3.687 3.960 0.000 0.000 0.239 123 G HA3 -0.273 3.687 3.960 0.000 0.000 0.239 123 G C -0.301 174.575 174.900 -0.040 0.000 1.331 123 G CA -0.362 44.626 45.100 -0.187 0.000 0.890 123 G HN 0.718 nan 8.290 nan 0.000 0.572 124 M N 2.794 122.387 119.600 -0.013 0.000 2.685 124 M HA 0.172 4.652 4.480 0.000 0.000 0.316 124 M C 0.651 176.925 176.300 -0.043 0.000 1.523 124 M CA 0.462 55.740 55.300 -0.036 0.000 1.472 124 M CB -0.332 32.237 32.600 -0.053 0.000 1.525 124 M HN 0.652 nan 8.290 nan 0.000 0.471 125 D N 2.144 122.531 120.400 -0.021 0.000 8.176 125 D HA -0.263 4.378 4.640 0.000 0.000 0.129 125 D C -0.747 175.540 176.300 -0.022 0.000 1.240 125 D CA 0.801 54.796 54.000 -0.008 0.000 0.870 125 D CB -0.349 40.381 40.800 -0.116 0.000 1.709 125 D HN 0.251 nan 8.370 nan 0.000 0.979 126 F N 2.159 122.135 119.950 0.044 0.000 2.389 126 F HA 0.329 4.856 4.527 0.000 0.000 0.337 126 F C -0.132 175.773 175.800 0.173 0.000 1.112 126 F CA -0.500 57.560 58.000 0.101 0.000 1.192 126 F CB 0.843 39.991 39.000 0.247 0.000 1.185 126 F HN 0.256 nan 8.300 nan 0.000 0.552 127 Y N 4.739 125.201 120.300 0.269 0.000 2.705 127 Y HA 0.355 4.905 4.550 0.000 0.000 0.355 127 Y C -0.783 175.250 175.900 0.222 0.000 1.039 127 Y CA -1.260 56.947 58.100 0.179 0.000 1.233 127 Y CB 0.616 39.091 38.460 0.026 0.000 1.103 127 Y HN 0.161 nan 8.280 nan 0.000 0.624 128 V N 3.904 124.043 119.914 0.375 0.000 2.530 128 V HA 0.312 4.432 4.120 0.000 0.000 0.282 128 V C -0.027 176.066 176.094 -0.001 0.000 1.048 128 V CA -0.497 61.897 62.300 0.157 0.000 0.997 128 V CB 1.620 33.422 31.823 -0.035 0.000 0.987 128 V HN 0.304 nan 8.190 nan 0.000 0.477 129 V N 7.353 127.246 119.914 -0.034 0.000 2.555 129 V HA 0.598 4.719 4.120 0.000 0.000 0.302 129 V C -0.300 175.749 176.094 -0.076 0.000 1.038 129 V CA -0.573 61.665 62.300 -0.103 0.000 0.887 129 V CB 1.839 33.572 31.823 -0.150 0.000 0.991 129 V HN 0.897 nan 8.190 nan 0.000 0.434 130 M N 6.050 125.588 119.600 -0.104 0.000 2.364 130 M HA 0.594 5.074 4.480 0.000 0.000 0.334 130 M C -0.943 175.298 176.300 -0.098 0.000 1.107 130 M CA -0.503 54.743 55.300 -0.091 0.000 0.988 130 M CB 1.885 34.420 32.600 -0.108 0.000 1.673 130 M HN 0.625 nan 8.290 nan 0.000 0.441 131 N N 1.162 119.802 118.700 -0.099 0.000 2.371 131 N HA 0.350 5.091 4.740 0.000 0.000 0.280 131 N C -0.336 175.105 175.510 -0.115 0.000 1.084 131 N CA -0.493 52.504 53.050 -0.088 0.000 0.892 131 N CB 2.229 40.681 38.487 -0.058 0.000 1.653 131 N HN 0.552 nan 8.380 nan 0.000 0.480 132 R N 0.862 121.300 120.500 -0.103 0.000 2.064 132 R HA 0.040 4.380 4.340 0.000 0.000 0.228 132 R C -1.278 174.965 176.300 -0.095 0.000 1.144 132 R CA 1.629 57.656 56.100 -0.121 0.000 0.932 132 R CB -0.847 29.418 30.300 -0.058 0.000 0.833 132 R HN 0.491 nan 8.270 nan 0.000 0.429 133 P HA 0.194 nan 4.420 nan 0.000 0.314 133 P C 0.502 177.774 177.300 -0.046 0.000 1.246 133 P CA 0.049 63.124 63.100 -0.042 0.000 0.781 133 P CB 0.081 31.778 31.700 -0.004 0.000 1.921 134 G N 0.020 108.789 108.800 -0.051 0.000 2.432 134 G HA2 -0.067 3.893 3.960 0.000 0.000 0.219 134 G HA3 -0.067 3.893 3.960 0.000 0.000 0.219 134 G C 0.819 175.702 174.900 -0.027 0.000 1.135 134 G CA 0.779 45.851 45.100 -0.048 0.000 0.767 134 G HN 0.720 nan 8.290 nan 0.000 0.550 135 A N 0.973 123.787 122.820 -0.010 0.000 2.498 135 A HA 0.254 4.574 4.320 0.000 0.000 0.287 135 A C 1.532 179.114 177.584 -0.004 0.000 1.000 135 A CA 1.491 53.533 52.037 0.007 0.000 1.036 135 A CB -0.151 18.858 19.000 0.015 0.000 0.842 135 A HN 0.737 nan 8.150 nan 0.000 0.474 136 R N 0.940 121.441 120.500 0.001 0.000 2.230 136 R HA -0.008 4.333 4.340 0.000 0.000 0.165 136 R C 0.328 176.632 176.300 0.006 0.000 0.665 136 R CA 0.903 57.004 56.100 0.001 0.000 1.065 136 R CB -2.018 28.279 30.300 -0.005 0.000 1.439 136 R HN 0.431 nan 8.270 nan 0.000 0.460 137 V N 1.704 121.623 119.914 0.009 0.000 2.244 137 V HA -0.132 3.988 4.120 0.000 0.000 0.244 137 V C 1.936 178.043 176.094 0.021 0.000 1.042 137 V CA 2.669 64.977 62.300 0.013 0.000 1.006 137 V CB -0.739 31.095 31.823 0.018 0.000 0.641 137 V HN 0.376 nan 8.190 nan 0.000 0.446 138 T N -0.121 114.451 114.554 0.029 0.000 2.708 138 T HA -0.169 4.181 4.350 0.000 0.000 0.266 138 T C 2.084 176.805 174.700 0.034 0.000 1.037 138 T CA 1.583 63.704 62.100 0.034 0.000 1.146 138 T CB -0.245 68.644 68.868 0.036 0.000 0.865 138 T HN 0.385 nan 8.240 nan 0.000 0.435 139 R N 0.403 120.921 120.500 0.031 0.000 2.075 139 R HA 0.067 4.407 4.340 0.000 0.000 0.232 139 R C 0.767 177.084 176.300 0.028 0.000 1.126 139 R CA 0.638 56.759 56.100 0.036 0.000 0.963 139 R CB -0.047 30.271 30.300 0.030 0.000 0.858 139 R HN 0.132 nan 8.270 nan 0.000 0.435 140 R N 2.343 122.854 120.500 0.019 0.000 2.537 140 R HA 0.066 4.406 4.340 0.000 0.000 0.280 140 R C -0.011 176.297 176.300 0.012 0.000 1.058 140 R CA 0.111 56.219 56.100 0.013 0.000 1.057 140 R CB 0.305 30.610 30.300 0.008 0.000 0.973 140 R HN -0.057 nan 8.270 nan 0.000 0.438 141 K N 5.273 125.678 120.400 0.009 0.000 2.379 141 K HA 0.118 4.438 4.320 0.000 0.000 0.284 141 K C 0.952 177.555 176.600 0.005 0.000 1.044 141 K CA 0.198 56.489 56.287 0.006 0.000 0.974 141 K CB 0.655 33.156 32.500 0.002 0.000 0.962 141 K HN 0.741 nan 8.250 nan 0.000 0.474 142 R N 0.303 120.806 120.500 0.005 0.000 3.781 142 R HA -0.024 4.316 4.340 0.000 0.000 0.250 142 R C -1.288 175.016 176.300 0.006 0.000 0.841 142 R CA -0.660 55.443 56.100 0.004 0.000 0.739 142 R CB -0.955 29.347 30.300 0.003 0.000 1.681 142 R HN 0.469 nan 8.270 nan 0.000 0.444 143 C N 2.978 122.282 119.300 0.006 0.000 2.677 143 C HA 0.175 4.635 4.460 0.000 0.000 0.398 143 C C 1.938 176.934 174.990 0.011 0.000 1.378 143 C CA -0.288 58.735 59.018 0.008 0.000 1.543 143 C CB -0.455 27.290 27.740 0.007 0.000 2.356 143 C HN 0.416 nan 8.230 nan 0.000 0.609 144 K N 2.431 122.840 120.400 0.014 0.000 2.002 144 K HA 0.084 4.404 4.320 0.000 0.000 0.209 144 K C 1.370 177.984 176.600 0.023 0.000 1.048 144 K CA 1.296 57.594 56.287 0.019 0.000 0.930 144 K CB -0.749 31.765 32.500 0.023 0.000 0.714 144 K HN 1.093 nan 8.250 nan 0.000 0.438 145 G N 0.229 109.044 108.800 0.025 0.000 2.814 145 G HA2 -0.205 3.755 3.960 0.000 0.000 0.677 145 G HA3 -0.205 3.755 3.960 0.000 0.000 0.677 145 G C -0.569 174.354 174.900 0.038 0.000 1.429 145 G CA -0.148 44.971 45.100 0.031 0.000 0.868 145 G HN 0.199 nan 8.290 nan 0.000 0.553 146 T N -0.293 114.290 114.554 0.048 0.000 2.906 146 T HA 0.738 5.088 4.350 0.000 0.000 0.295 146 T C 0.699 175.439 174.700 0.066 0.000 1.075 146 T CA -0.015 62.111 62.100 0.044 0.000 1.005 146 T CB 1.684 70.569 68.868 0.028 0.000 1.136 146 T HN 1.944 nan 8.240 nan 0.000 0.498 147 V N 0.622 120.559 119.914 0.038 0.000 2.963 147 V HA 0.514 4.634 4.120 0.000 0.000 0.306 147 V C 1.503 177.540 176.094 -0.094 0.000 1.077 147 V CA 0.397 62.710 62.300 0.023 0.000 1.124 147 V CB 0.094 31.888 31.823 -0.048 0.000 0.987 147 V HN 1.013 nan 8.190 nan 0.000 0.487 148 G N 1.800 110.352 108.800 -0.412 0.000 2.432 148 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 148 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 148 G C 0.964 175.679 174.900 -0.308 0.000 1.135 148 G CA 0.854 45.707 45.100 -0.411 0.000 0.767 148 G HN 1.503 nan 8.290 nan 0.000 0.550 149 N N -1.398 117.095 118.700 -0.345 0.000 2.776 149 N HA -0.179 4.562 4.740 0.000 0.000 0.250 149 N C 0.891 176.298 175.510 -0.173 0.000 1.112 149 N CA 1.168 54.106 53.050 -0.188 0.000 0.733 149 N CB -1.236 37.191 38.487 -0.100 0.000 1.097 149 N HN 0.315 nan 8.380 nan 0.000 0.558 150 S N -1.255 114.276 115.700 -0.281 0.000 4.207 150 S HA 0.092 4.562 4.470 0.000 0.000 0.177 150 S C -0.052 174.467 174.600 -0.135 0.000 0.981 150 S CA 0.136 58.249 58.200 -0.144 0.000 1.097 150 S CB -0.103 63.076 63.200 -0.035 0.000 1.525 150 S HN 0.564 nan 8.310 nan 0.000 0.686 151 H N 3.608 122.677 119.070 -0.002 0.000 3.268 151 H HA 0.370 4.927 4.556 0.000 0.000 0.213 151 H C -0.220 175.101 175.328 -0.011 0.000 1.858 151 H CA -0.056 55.989 56.048 -0.005 0.000 1.386 151 H CB -0.912 28.846 29.762 -0.008 0.000 1.734 151 H HN 0.187 nan 8.280 nan 0.000 0.612 152 K N 0.679 121.004 120.400 -0.124 0.000 2.295 152 K HA 0.366 4.686 4.320 0.000 0.000 0.239 152 K C -0.627 175.949 176.600 -0.041 0.000 0.991 152 K CA -0.869 55.358 56.287 -0.100 0.000 0.845 152 K CB 1.058 33.483 32.500 -0.125 0.000 1.197 152 K HN 0.029 nan 8.250 nan 0.000 0.441 153 T N 1.574 116.104 114.554 -0.040 0.000 2.899 153 T HA 0.269 4.619 4.350 0.000 0.000 0.295 153 T C -0.129 174.557 174.700 -0.022 0.000 1.033 153 T CA -0.127 61.956 62.100 -0.029 0.000 1.084 153 T CB 0.499 69.336 68.868 -0.053 0.000 0.979 153 T HN 0.712 nan 8.240 nan 0.000 0.532 154 T N -0.376 114.181 114.554 0.004 0.000 2.885 154 T HA 0.416 4.766 4.350 0.000 0.000 0.285 154 T C 1.230 175.944 174.700 0.025 0.000 1.019 154 T CA -1.147 60.958 62.100 0.008 0.000 1.010 154 T CB 1.602 70.481 68.868 0.019 0.000 1.022 154 T HN 0.460 nan 8.240 nan 0.000 0.466 155 K N 2.406 122.820 120.400 0.023 0.000 2.097 155 K HA -0.215 4.105 4.320 0.000 0.000 0.206 155 K C 1.525 178.183 176.600 0.097 0.000 1.049 155 K CA 2.079 58.410 56.287 0.072 0.000 0.933 155 K CB -0.641 31.888 32.500 0.048 0.000 0.717 155 K HN 0.937 nan 8.250 nan 0.000 0.442 156 E N 1.089 121.322 120.200 0.056 0.000 2.051 156 E HA -0.198 4.153 4.350 0.000 0.000 0.192 156 E C 1.206 177.849 176.600 0.071 0.000 0.991 156 E CA 1.379 57.810 56.400 0.052 0.000 0.799 156 E CB -0.304 29.410 29.700 0.024 0.000 0.748 156 E HN 0.184 nan 8.360 nan 0.000 0.449 157 D N 0.366 120.816 120.400 0.083 0.000 2.144 157 D HA -0.118 4.522 4.640 0.000 0.000 0.200 157 D C 1.989 178.415 176.300 0.210 0.000 0.978 157 D CA 1.636 55.717 54.000 0.135 0.000 0.833 157 D CB -0.499 40.398 40.800 0.162 0.000 0.961 157 D HN 0.219 nan 8.370 nan 0.000 0.470 158 T N -0.123 114.519 114.554 0.148 0.000 2.777 158 T HA -0.090 4.260 4.350 0.000 0.000 0.266 158 T C 1.210 176.009 174.700 0.165 0.000 1.040 158 T CA 0.483 62.654 62.100 0.118 0.000 1.141 158 T CB -0.093 68.770 68.868 -0.009 0.000 0.868 158 T HN -0.050 nan 8.240 nan 0.000 0.444 159 V N 2.165 122.213 119.914 0.223 0.000 1.984 159 V HA 0.525 4.645 4.120 0.000 0.000 0.272 159 V C -0.150 176.020 176.094 0.126 0.000 1.706 159 V CA 0.302 62.749 62.300 0.245 0.000 1.644 159 V CB -0.976 30.993 31.823 0.244 0.000 1.509 159 V HN 0.424 nan 8.190 nan 0.000 0.511 160 S N 2.400 118.173 115.700 0.122 0.000 2.661 160 S HA 0.554 5.024 4.470 0.000 0.000 0.268 160 S C -0.687 173.966 174.600 0.089 0.000 1.162 160 S CA 0.109 58.310 58.200 0.001 0.000 0.817 160 S CB 0.564 63.704 63.200 -0.100 0.000 1.141 160 S HN 0.730 nan 8.310 nan 0.000 0.477 161 W N -0.066 121.161 121.300 -0.122 0.000 2.251 161 W HA -0.313 4.347 4.660 0.000 0.000 0.290 161 W C -0.247 176.109 176.519 -0.272 0.000 1.848 161 W CA 1.157 58.359 57.345 -0.238 0.000 2.012 161 W CB -1.414 27.880 29.460 -0.277 0.000 0.939 161 W HN 0.589 nan 8.180 nan 0.000 0.450 162 F N 3.968 124.073 119.950 0.258 0.000 2.557 162 F HA 0.209 4.736 4.527 0.000 0.000 0.384 162 F C 1.143 176.914 175.800 -0.047 0.000 1.057 162 F CA 1.144 59.215 58.000 0.119 0.000 1.169 162 F CB 0.306 39.450 39.000 0.239 0.000 1.070 162 F HN 0.057 nan 8.300 nan 0.000 0.554 163 K N 0.873 121.186 120.400 -0.145 0.000 2.118 163 K HA -0.156 4.164 4.320 0.000 0.000 0.415 163 K C 1.737 178.193 176.600 -0.240 0.000 0.637 163 K CA 0.995 57.161 56.287 -0.201 0.000 1.829 163 K CB -1.017 31.452 32.500 -0.053 0.000 0.832 163 K HN 0.638 nan 8.250 nan 0.000 0.403 164 Q N 2.168 121.854 119.800 -0.191 0.000 2.124 164 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 164 Q C 0.700 176.590 176.000 -0.183 0.000 0.977 164 Q CA 1.200 56.893 55.803 -0.184 0.000 0.850 164 Q CB -0.247 28.362 28.738 -0.215 0.000 0.901 164 Q HN 0.217 nan 8.270 nan 0.000 0.429 165 K N 0.019 120.282 120.400 -0.229 0.000 2.138 165 K HA 0.061 4.381 4.320 0.000 0.000 0.263 165 K C -0.061 176.169 176.600 -0.617 0.000 0.965 165 K CA -0.304 55.887 56.287 -0.160 0.000 0.868 165 K CB 0.713 33.299 32.500 0.144 0.000 1.083 165 K HN 0.489 nan 8.250 nan 0.000 0.443 166 Y N -2.021 118.337 120.300 0.097 0.000 4.118 166 Y HA -0.344 4.206 4.550 0.000 0.000 0.350 166 Y C -1.213 174.732 175.900 0.076 0.000 1.090 166 Y CA 1.606 59.760 58.100 0.090 0.000 2.216 166 Y CB -1.691 36.836 38.460 0.112 0.000 0.986 166 Y HN 0.654 nan 8.280 nan 0.000 0.484 167 D N 0.138 120.319 120.400 -0.365 0.000 2.663 167 D HA 0.694 5.334 4.640 0.000 0.000 0.233 167 D C -0.580 175.645 176.300 -0.125 0.000 1.240 167 D CA 0.023 53.999 54.000 -0.040 0.000 0.774 167 D CB 1.742 42.715 40.800 0.289 0.000 1.443 167 D HN 0.540 nan 8.370 nan 0.000 0.441 168 A N 0.947 123.756 122.820 -0.018 0.000 2.351 168 A HA 0.290 4.610 4.320 0.000 0.000 0.257 168 A C 1.179 178.771 177.584 0.013 0.000 1.087 168 A CA -0.061 51.967 52.037 -0.015 0.000 0.798 168 A CB 0.342 19.345 19.000 0.006 0.000 1.033 168 A HN 0.604 nan 8.150 nan 0.000 0.488 169 D N 0.900 121.305 120.400 0.009 0.000 2.097 169 D HA -0.025 4.615 4.640 0.000 0.000 0.197 169 D C 0.780 177.103 176.300 0.038 0.000 0.984 169 D CA 1.249 55.269 54.000 0.034 0.000 0.826 169 D CB -1.231 39.582 40.800 0.022 0.000 0.973 169 D HN 0.829 nan 8.370 nan 0.000 0.460 170 V N 0.000 119.930 119.914 0.027 0.000 2.409 170 V HA 0.000 4.120 4.120 0.000 0.000 0.244 170 V CA 0.000 62.319 62.300 0.032 0.000 1.235 170 V CB 0.000 31.857 31.823 0.056 0.000 1.184 170 V HN 0.000 nan 8.190 nan 0.000 0.556