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 3oxq_1_C DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM ARKMKDTDSE EEIREAFRVF DKDGNGYISA DATA SEQUENCE AELRHVMTNL GEKLTDEEVD EMIREADIDG DGQVNYEEFV QMMTA 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.020 176.000 0.033 0.000 1.003 3 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 3 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 4 L N 2.296 123.541 121.223 0.038 0.000 2.264 4 L HA 0.563 4.903 4.340 -0.000 0.000 0.289 4 L C -0.281 176.609 176.870 0.034 0.000 1.044 4 L CA -0.458 54.412 54.840 0.050 0.000 0.807 4 L CB 1.418 43.520 42.059 0.071 0.000 1.192 4 L HN 0.871 nan 8.230 nan 0.000 0.425 5 T N -1.309 113.257 114.554 0.019 0.000 2.922 5 T HA 0.205 4.555 4.350 -0.000 0.000 0.285 5 T C 0.908 175.617 174.700 0.016 0.000 1.005 5 T CA -0.764 61.341 62.100 0.010 0.000 1.061 5 T CB 1.823 70.686 68.868 -0.008 0.000 1.007 5 T HN 0.544 nan 8.240 nan 0.000 0.502 6 E N 0.306 120.517 120.200 0.018 0.000 2.187 6 E HA -0.170 4.180 4.350 -0.000 0.000 0.199 6 E C 2.255 178.863 176.600 0.013 0.000 1.004 6 E CA 1.719 58.133 56.400 0.025 0.000 0.813 6 E CB -0.111 29.599 29.700 0.018 0.000 0.736 6 E HN 0.725 nan 8.360 nan 0.000 0.468 7 E N -0.035 120.160 120.200 -0.009 0.000 2.031 7 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 7 E C 1.999 178.555 176.600 -0.073 0.000 0.994 7 E CA 1.763 58.144 56.400 -0.032 0.000 0.800 7 E CB -0.233 29.445 29.700 -0.036 0.000 0.752 7 E HN 0.478 nan 8.360 nan 0.000 0.447 8 Q N -0.545 119.190 119.800 -0.107 0.000 2.084 8 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 8 Q C 2.482 178.349 176.000 -0.222 0.000 0.978 8 Q CA 1.948 57.592 55.803 -0.265 0.000 0.844 8 Q CB -0.362 28.231 28.738 -0.243 0.000 0.898 8 Q HN 0.493 nan 8.270 nan 0.000 0.426 9 I N 0.576 121.165 120.570 0.031 0.000 2.194 9 I HA -0.332 3.838 4.170 -0.000 0.000 0.246 9 I C 2.361 178.607 176.117 0.215 0.000 1.093 9 I CA 1.222 62.661 61.300 0.233 0.000 1.355 9 I CB -0.387 37.751 38.000 0.231 0.000 1.046 9 I HN 0.183 nan 8.210 nan 0.000 0.413 10 A N 0.124 122.990 122.820 0.076 0.000 1.969 10 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 10 A C 2.194 179.809 177.584 0.051 0.000 1.169 10 A CA 1.456 53.519 52.037 0.043 0.000 0.635 10 A CB -0.487 18.518 19.000 0.007 0.000 0.810 10 A HN 0.451 nan 8.150 nan 0.000 0.445 11 E N -0.989 119.208 120.200 -0.005 0.000 2.106 11 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 11 E C 1.526 178.231 176.600 0.174 0.000 0.984 11 E CA 1.112 57.508 56.400 -0.007 0.000 0.806 11 E CB -0.253 29.355 29.700 -0.153 0.000 0.750 11 E HN 0.637 nan 8.360 nan 0.000 0.458 12 F N 1.290 121.401 119.950 0.269 0.000 2.234 12 F HA -0.060 4.467 4.527 -0.000 0.000 0.299 12 F C 2.249 178.381 175.800 0.554 0.000 1.087 12 F CA 0.861 59.127 58.000 0.444 0.000 1.340 12 F CB -0.382 38.868 39.000 0.416 0.000 1.031 12 F HN -0.119 nan 8.300 nan 0.000 0.500 13 K N 0.396 121.084 120.400 0.480 0.000 2.097 13 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 13 K C 2.047 178.744 176.600 0.162 0.000 1.050 13 K CA 1.121 57.476 56.287 0.114 0.000 0.938 13 K CB -0.073 32.258 32.500 -0.281 0.000 0.718 13 K HN 0.143 nan 8.250 nan 0.000 0.442 14 E N -0.111 120.186 120.200 0.161 0.000 2.070 14 E HA -0.238 4.112 4.350 -0.000 0.000 0.197 14 E C 1.903 178.612 176.600 0.181 0.000 1.004 14 E CA 1.331 57.807 56.400 0.127 0.000 0.805 14 E CB -0.129 29.630 29.700 0.099 0.000 0.744 14 E HN 0.442 nan 8.360 nan 0.000 0.451 15 A N 0.708 123.726 122.820 0.330 0.000 1.933 15 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 15 A C 1.953 179.718 177.584 0.301 0.000 1.175 15 A CA 1.070 53.354 52.037 0.413 0.000 0.628 15 A CB -0.742 18.674 19.000 0.693 0.000 0.814 15 A HN 0.333 nan 8.150 nan 0.000 0.444 16 F N 1.419 121.315 119.950 -0.089 0.000 2.095 16 F HA -0.177 4.350 4.527 0.000 0.000 0.298 16 F C 2.574 178.284 175.800 -0.149 0.000 1.104 16 F CA 1.890 59.601 58.000 -0.482 0.000 1.232 16 F CB -0.380 38.414 39.000 -0.343 0.000 0.987 16 F HN 0.202 nan 8.300 nan 0.000 0.475 17 S N 0.620 116.326 115.700 0.010 0.000 2.383 17 S HA -0.208 4.262 4.470 -0.000 0.000 0.229 17 S C 1.911 176.413 174.600 -0.163 0.000 1.030 17 S CA 1.322 59.473 58.200 -0.082 0.000 1.002 17 S CB -0.744 62.448 63.200 -0.013 0.000 0.829 17 S HN 0.433 nan 8.310 nan 0.000 0.467 18 L N 0.720 121.846 121.223 -0.162 0.000 2.079 18 L HA -0.034 4.306 4.340 -0.000 0.000 0.210 18 L C 1.634 178.259 176.870 -0.407 0.000 1.081 18 L CA 1.839 56.502 54.840 -0.294 0.000 0.752 18 L CB -0.596 41.231 42.059 -0.388 0.000 0.896 18 L HN 0.237 nan 8.230 nan 0.000 0.433 19 F N -1.008 118.780 119.950 -0.271 0.000 2.416 19 F HA 0.079 4.606 4.527 -0.000 0.000 0.296 19 F C 0.982 176.571 175.800 -0.351 0.000 1.099 19 F CA 0.332 58.161 58.000 -0.286 0.000 1.427 19 F CB -0.312 38.500 39.000 -0.313 0.000 1.079 19 F HN 0.075 nan 8.300 nan 0.000 0.536 20 D N 0.596 120.801 120.400 -0.325 0.000 2.483 20 D HA 0.076 4.716 4.640 -0.000 0.000 0.220 20 D C 1.174 177.369 176.300 -0.175 0.000 1.173 20 D CA 0.134 53.940 54.000 -0.323 0.000 0.964 20 D CB 0.362 40.855 40.800 -0.511 0.000 1.046 20 D HN -0.202 nan 8.370 nan 0.000 0.517 21 K N 1.712 122.039 120.400 -0.122 0.000 2.103 21 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 21 K C 1.075 177.634 176.600 -0.070 0.000 1.052 21 K CA 0.948 57.178 56.287 -0.094 0.000 0.945 21 K CB -0.063 32.391 32.500 -0.076 0.000 0.722 21 K HN 0.540 nan 8.250 nan 0.000 0.443 22 D N -1.095 119.271 120.400 -0.057 0.000 2.339 22 D HA 0.056 4.696 4.640 -0.000 0.000 0.217 22 D C 1.036 177.319 176.300 -0.028 0.000 1.050 22 D CA 0.684 54.663 54.000 -0.036 0.000 0.856 22 D CB -0.049 40.736 40.800 -0.025 0.000 0.922 22 D HN 0.206 nan 8.370 nan 0.000 0.518 23 G N 1.825 110.603 108.800 -0.037 0.000 2.168 23 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.263 23 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.263 23 G C 0.644 175.555 174.900 0.018 0.000 0.977 23 G CA 0.662 45.754 45.100 -0.013 0.000 0.659 23 G HN 0.578 nan 8.290 nan 0.000 0.533 24 D N -0.115 120.296 120.400 0.018 0.000 2.352 24 D HA 0.355 4.995 4.640 -0.000 0.000 0.232 24 D C 1.850 178.199 176.300 0.081 0.000 1.055 24 D CA 0.786 54.809 54.000 0.038 0.000 0.891 24 D CB -0.679 40.137 40.800 0.026 0.000 0.897 24 D HN 1.587 nan 8.370 nan 0.000 0.529 25 G N -0.317 108.565 108.800 0.137 0.000 2.176 25 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.253 25 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.253 25 G C 0.411 175.534 174.900 0.372 0.000 0.979 25 G CA 0.622 45.879 45.100 0.260 0.000 0.641 25 G HN 0.931 nan 8.290 nan 0.000 0.530 26 T N -1.267 113.420 114.554 0.222 0.000 2.908 26 T HA 0.755 5.105 4.350 -0.000 0.000 0.290 26 T C -0.150 174.565 174.700 0.025 0.000 1.034 26 T CA -0.910 61.315 62.100 0.208 0.000 1.010 26 T CB 2.290 71.234 68.868 0.126 0.000 1.068 26 T HN 0.560 nan 8.240 nan 0.000 0.481 27 I N 3.499 124.072 120.570 0.005 0.000 2.336 27 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 27 I C 1.058 177.170 176.117 -0.008 0.000 0.991 27 I CA -0.726 60.525 61.300 -0.081 0.000 1.227 27 I CB 1.771 39.688 38.000 -0.139 0.000 1.366 27 I HN 0.925 nan 8.210 nan 0.000 0.466 28 T N -0.108 114.439 114.554 -0.011 0.000 2.923 28 T HA 0.221 4.571 4.350 -0.000 0.000 0.281 28 T C 1.281 175.985 174.700 0.006 0.000 0.995 28 T CA -0.164 61.938 62.100 0.004 0.000 0.985 28 T CB 1.448 70.318 68.868 0.003 0.000 1.114 28 T HN 0.712 nan 8.240 nan 0.000 0.548 29 T N -1.950 112.610 114.554 0.009 0.000 2.821 29 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 29 T C 1.992 176.701 174.700 0.014 0.000 1.046 29 T CA 1.126 63.232 62.100 0.011 0.000 1.139 29 T CB -0.568 68.305 68.868 0.009 0.000 0.871 29 T HN 0.418 nan 8.240 nan 0.000 0.454 30 K N 1.153 121.559 120.400 0.010 0.000 2.009 30 K HA -0.113 4.207 4.320 -0.000 0.000 0.210 30 K C 2.467 179.074 176.600 0.012 0.000 1.049 30 K CA 1.944 58.236 56.287 0.008 0.000 0.929 30 K CB -0.833 31.669 32.500 0.003 0.000 0.714 30 K HN 0.793 nan 8.250 nan 0.000 0.440 31 E N -0.308 119.898 120.200 0.011 0.000 2.106 31 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 31 E C 2.027 178.664 176.600 0.062 0.000 0.984 31 E CA 1.283 57.691 56.400 0.014 0.000 0.806 31 E CB -0.161 29.535 29.700 -0.006 0.000 0.750 31 E HN 0.194 nan 8.360 nan 0.000 0.458 32 L N 0.552 121.821 121.223 0.077 0.000 2.093 32 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 32 L C 2.043 178.978 176.870 0.107 0.000 1.085 32 L CA 1.979 56.903 54.840 0.140 0.000 0.755 32 L CB -0.834 41.262 42.059 0.063 0.000 0.904 32 L HN 0.072 nan 8.230 nan 0.000 0.435 33 G N -1.236 107.597 108.800 0.056 0.000 2.480 33 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.216 33 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.216 33 G C 1.556 176.473 174.900 0.029 0.000 1.200 33 G CA 1.627 46.749 45.100 0.037 0.000 0.782 33 G HN 0.512 nan 8.290 nan 0.000 0.554 34 T N -0.638 113.926 114.554 0.016 0.000 2.803 34 T HA -0.102 4.248 4.350 -0.000 0.000 0.269 34 T C 2.292 176.979 174.700 -0.021 0.000 1.052 34 T CA 1.864 63.960 62.100 -0.006 0.000 1.136 34 T CB -0.362 68.495 68.868 -0.019 0.000 0.864 34 T HN 0.027 nan 8.240 nan 0.000 0.467 35 V N 1.386 121.292 119.914 -0.012 0.000 2.323 35 V HA -0.088 4.032 4.120 -0.000 0.000 0.244 35 V C 2.875 178.956 176.094 -0.023 0.000 1.041 35 V CA 1.648 63.907 62.300 -0.067 0.000 1.025 35 V CB -0.618 31.115 31.823 -0.150 0.000 0.656 35 V HN 0.408 nan 8.190 nan 0.000 0.451 36 M N -0.165 119.465 119.600 0.050 0.000 2.065 36 M HA -0.164 4.316 4.480 -0.000 0.000 0.259 36 M C 2.303 178.611 176.300 0.014 0.000 1.071 36 M CA 1.745 57.073 55.300 0.048 0.000 1.109 36 M CB -1.420 31.218 32.600 0.064 0.000 1.313 36 M HN 0.239 nan 8.290 nan 0.000 0.408 37 R N 0.158 120.665 120.500 0.012 0.000 2.139 37 R HA -0.142 4.198 4.340 -0.000 0.000 0.243 37 R C 2.173 178.474 176.300 0.002 0.000 1.145 37 R CA 1.839 57.944 56.100 0.008 0.000 0.976 37 R CB -0.560 29.745 30.300 0.008 0.000 0.866 37 R HN 0.561 nan 8.270 nan 0.000 0.449 38 S N -0.310 115.375 115.700 -0.025 0.000 2.558 38 S HA 0.081 4.551 4.470 -0.000 0.000 0.217 38 S C 1.525 176.084 174.600 -0.069 0.000 0.975 38 S CA 0.212 58.381 58.200 -0.051 0.000 0.912 38 S CB 0.191 63.329 63.200 -0.102 0.000 0.776 38 S HN 0.229 nan 8.310 nan 0.000 0.526 39 L N 0.585 121.779 121.223 -0.049 0.000 2.667 39 L HA 0.423 4.763 4.340 -0.000 0.000 0.232 39 L C 1.791 178.651 176.870 -0.016 0.000 1.138 39 L CA 0.380 55.184 54.840 -0.059 0.000 0.921 39 L CB 0.059 42.077 42.059 -0.068 0.000 1.180 39 L HN 0.610 nan 8.230 nan 0.000 0.487 40 G N -0.715 108.093 108.800 0.014 0.000 2.397 40 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.211 40 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.211 40 G C 0.300 175.208 174.900 0.014 0.000 1.077 40 G CA -0.488 44.624 45.100 0.020 0.000 0.649 40 G HN 0.314 nan 8.290 nan 0.000 0.511 41 Q N 0.415 120.221 119.800 0.011 0.000 2.454 41 Q HA 0.577 4.917 4.340 -0.000 0.000 0.247 41 Q C 0.183 176.192 176.000 0.016 0.000 1.028 41 Q CA 0.541 56.353 55.803 0.014 0.000 0.910 41 Q CB 0.662 29.411 28.738 0.019 0.000 1.276 41 Q HN 0.464 nan 8.270 nan 0.000 0.489 42 N N 1.252 119.961 118.700 0.015 0.000 2.762 42 N HA 0.307 5.047 4.740 -0.000 0.000 0.252 42 N C -2.597 172.921 175.510 0.014 0.000 1.269 42 N CA -1.323 51.735 53.050 0.014 0.000 0.799 42 N CB 0.596 39.089 38.487 0.011 0.000 1.173 42 N HN 0.327 nan 8.380 nan 0.000 0.516 43 P HA 0.189 nan 4.420 nan 0.000 0.275 43 P C -0.458 176.850 177.300 0.012 0.000 1.228 43 P CA -0.221 62.888 63.100 0.015 0.000 0.786 43 P CB 0.660 32.372 31.700 0.020 0.000 0.927 44 T N -2.389 112.171 114.554 0.010 0.000 2.907 44 T HA 0.300 4.650 4.350 -0.000 0.000 0.298 44 T C 1.602 176.306 174.700 0.008 0.000 1.017 44 T CA -0.033 62.071 62.100 0.008 0.000 1.118 44 T CB 0.362 69.234 68.868 0.006 0.000 0.948 44 T HN 0.521 nan 8.240 nan 0.000 0.531 45 E N 1.321 121.525 120.200 0.007 0.000 2.301 45 E HA -0.158 4.192 4.350 -0.000 0.000 0.202 45 E C 2.153 178.757 176.600 0.006 0.000 1.017 45 E CA 1.949 58.353 56.400 0.006 0.000 0.831 45 E CB -1.041 28.663 29.700 0.005 0.000 0.742 45 E HN 0.944 nan 8.360 nan 0.000 0.491 46 A N -0.266 122.557 122.820 0.005 0.000 1.924 46 A HA 0.344 4.664 4.320 -0.000 0.000 0.211 46 A C 2.468 180.054 177.584 0.003 0.000 1.198 46 A CA 1.658 53.697 52.037 0.003 0.000 0.657 46 A CB -0.445 18.556 19.000 0.002 0.000 0.852 46 A HN 0.687 nan 8.150 nan 0.000 0.454 47 E N 0.484 120.687 120.200 0.004 0.000 2.118 47 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 47 E C 1.892 178.494 176.600 0.004 0.000 0.992 47 E CA 1.453 57.855 56.400 0.004 0.000 0.804 47 E CB -0.997 28.707 29.700 0.006 0.000 0.741 47 E HN 0.614 nan 8.360 nan 0.000 0.458 48 L N -0.612 120.615 121.223 0.006 0.000 2.042 48 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 48 L C 3.033 179.904 176.870 0.003 0.000 1.076 48 L CA 1.867 56.711 54.840 0.007 0.000 0.749 48 L CB -0.216 41.850 42.059 0.011 0.000 0.893 48 L HN 0.356 nan 8.230 nan 0.000 0.432 49 Q N 0.120 119.921 119.800 0.003 0.000 2.079 49 Q HA -0.191 4.149 4.340 -0.000 0.000 0.200 49 Q C 1.745 177.744 176.000 -0.001 0.000 0.974 49 Q CA 1.637 57.441 55.803 0.002 0.000 0.840 49 Q CB -0.084 28.656 28.738 0.002 0.000 0.898 49 Q HN 0.378 nan 8.270 nan 0.000 0.430 50 D N -0.511 119.888 120.400 -0.003 0.000 2.117 50 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 50 D C 1.816 178.110 176.300 -0.010 0.000 0.987 50 D CA 1.345 55.342 54.000 -0.006 0.000 0.829 50 D CB -0.167 40.630 40.800 -0.005 0.000 0.961 50 D HN 0.368 nan 8.370 nan 0.000 0.460 51 M N 0.039 119.633 119.600 -0.011 0.000 2.059 51 M HA -0.155 4.325 4.480 -0.000 0.000 0.259 51 M C 2.057 178.345 176.300 -0.019 0.000 1.072 51 M CA 0.979 56.268 55.300 -0.019 0.000 1.117 51 M CB -0.149 32.440 32.600 -0.019 0.000 1.320 51 M HN -0.020 nan 8.290 nan 0.000 0.408 52 I N 1.032 121.596 120.570 -0.011 0.000 2.145 52 I HA -0.329 3.841 4.170 -0.000 0.000 0.244 52 I C 2.043 178.158 176.117 -0.003 0.000 1.075 52 I CA 1.728 63.026 61.300 -0.003 0.000 1.332 52 I CB -1.964 36.039 38.000 0.005 0.000 1.033 52 I HN 0.358 nan 8.210 nan 0.000 0.410 53 N N 0.690 119.387 118.700 -0.005 0.000 2.149 53 N HA -0.233 4.507 4.740 -0.000 0.000 0.188 53 N C 1.856 177.358 175.510 -0.014 0.000 1.019 53 N CA 1.281 54.327 53.050 -0.007 0.000 0.857 53 N CB -0.374 38.110 38.487 -0.006 0.000 0.997 53 N HN 0.517 nan 8.380 nan 0.000 0.426 54 E N 0.135 120.322 120.200 -0.020 0.000 2.204 54 E HA -0.084 4.266 4.350 -0.000 0.000 0.195 54 E C 1.165 177.743 176.600 -0.038 0.000 0.990 54 E CA 0.800 57.182 56.400 -0.030 0.000 0.821 54 E CB 0.258 29.937 29.700 -0.036 0.000 0.750 54 E HN 0.085 nan 8.360 nan 0.000 0.477 55 V N 0.352 120.246 119.914 -0.033 0.000 3.523 55 V HA -0.014 4.106 4.120 -0.000 0.000 0.255 55 V C 0.459 176.543 176.094 -0.016 0.000 1.226 55 V CA 0.425 62.702 62.300 -0.038 0.000 1.092 55 V CB 0.403 32.207 31.823 -0.032 0.000 0.817 55 V HN 0.183 nan 8.190 nan 0.000 0.458 56 D N 1.427 121.826 120.400 -0.003 0.000 2.398 56 D HA 0.246 4.886 4.640 -0.000 0.000 0.250 56 D C 1.148 177.446 176.300 -0.003 0.000 1.287 56 D CA 0.574 54.578 54.000 0.008 0.000 0.992 56 D CB 1.292 42.099 40.800 0.012 0.000 1.071 56 D HN 0.245 nan 8.370 nan 0.000 0.514 57 A N 3.760 126.575 122.820 -0.009 0.000 2.066 57 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 57 A C 1.540 179.119 177.584 -0.009 0.000 1.157 57 A CA 1.148 53.175 52.037 -0.016 0.000 0.670 57 A CB 0.016 19.000 19.000 -0.027 0.000 0.804 57 A HN 0.589 nan 8.150 nan 0.000 0.453 58 D N -3.164 117.235 120.400 -0.001 0.000 2.379 58 D HA 0.278 4.918 4.640 -0.000 0.000 0.208 58 D C 1.150 177.452 176.300 0.003 0.000 1.065 58 D CA 0.950 54.951 54.000 0.001 0.000 0.848 58 D CB -0.300 40.503 40.800 0.004 0.000 0.949 58 D HN 0.716 nan 8.370 nan 0.000 0.509 59 G N 1.782 110.585 108.800 0.005 0.000 2.175 59 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.244 59 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.244 59 G C 0.854 175.760 174.900 0.009 0.000 0.982 59 G CA 0.381 45.484 45.100 0.005 0.000 0.641 59 G HN 0.521 nan 8.290 nan 0.000 0.527 60 N N 0.966 119.674 118.700 0.014 0.000 2.461 60 N HA 0.345 5.085 4.740 -0.000 0.000 0.188 60 N C 1.701 177.222 175.510 0.019 0.000 1.134 60 N CA 1.302 54.361 53.050 0.017 0.000 0.878 60 N CB -0.267 38.232 38.487 0.021 0.000 0.972 60 N HN 1.737 nan 8.380 nan 0.000 0.456 61 G N -0.988 107.823 108.800 0.018 0.000 2.176 61 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.232 61 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.232 61 G C -0.003 174.911 174.900 0.023 0.000 0.986 61 G CA 0.483 45.593 45.100 0.017 0.000 0.643 61 G HN 0.931 nan 8.290 nan 0.000 0.522 62 T N -1.871 112.703 114.554 0.033 0.000 2.868 62 T HA 0.718 5.068 4.350 -0.000 0.000 0.306 62 T C -0.466 174.276 174.700 0.071 0.000 1.224 62 T CA -0.834 61.294 62.100 0.046 0.000 1.012 62 T CB 2.285 71.183 68.868 0.050 0.000 1.221 62 T HN 0.597 nan 8.240 nan 0.000 0.499 63 I N 3.029 123.659 120.570 0.100 0.000 2.304 63 I HA 0.341 4.511 4.170 -0.000 0.000 0.291 63 I C -0.049 176.234 176.117 0.278 0.000 1.018 63 I CA -0.604 60.796 61.300 0.166 0.000 1.260 63 I CB 0.871 38.991 38.000 0.199 0.000 1.390 63 I HN 0.792 nan 8.210 nan 0.000 0.475 64 D N 4.863 125.395 120.400 0.220 0.000 2.432 64 D HA 0.066 4.706 4.640 -0.000 0.000 0.258 64 D C 0.792 177.155 176.300 0.105 0.000 1.146 64 D CA -0.522 53.613 54.000 0.227 0.000 1.015 64 D CB 0.637 41.508 40.800 0.117 0.000 1.107 64 D HN 0.374 nan 8.370 nan 0.000 0.529 65 F N 0.443 120.147 119.950 -0.411 0.000 2.134 65 F HA 0.060 4.587 4.527 -0.000 0.000 0.299 65 F C -1.131 174.553 175.800 -0.194 0.000 1.097 65 F CA 0.552 58.150 58.000 -0.670 0.000 1.264 65 F CB -1.351 37.146 39.000 -0.840 0.000 1.001 65 F HN 0.262 nan 8.300 nan 0.000 0.479 66 P HA -0.197 nan 4.420 nan 0.000 0.216 66 P C 1.353 178.496 177.300 -0.263 0.000 1.153 66 P CA 2.263 65.178 63.100 -0.308 0.000 0.858 66 P CB -0.092 31.536 31.700 -0.119 0.000 0.789 67 E N -1.680 118.442 120.200 -0.130 0.000 2.051 67 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 67 E C 1.877 178.425 176.600 -0.087 0.000 0.991 67 E CA 0.875 57.230 56.400 -0.076 0.000 0.799 67 E CB -0.680 29.023 29.700 0.005 0.000 0.748 67 E HN 0.191 nan 8.360 nan 0.000 0.449 68 F N 1.355 121.194 119.950 -0.185 0.000 2.095 68 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 68 F C 2.151 177.746 175.800 -0.342 0.000 1.104 68 F CA 1.051 58.957 58.000 -0.157 0.000 1.232 68 F CB -0.185 38.886 39.000 0.119 0.000 0.987 68 F HN -0.000 nan 8.300 nan 0.000 0.475 69 L N 0.296 121.245 121.223 -0.456 0.000 2.013 69 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 69 L C 2.315 178.930 176.870 -0.425 0.000 1.073 69 L CA 2.602 57.109 54.840 -0.556 0.000 0.753 69 L CB -1.347 40.253 42.059 -0.764 0.000 0.890 69 L HN 0.224 nan 8.230 nan 0.000 0.432 70 T N -0.138 114.219 114.554 -0.328 0.000 2.684 70 T HA -0.278 4.072 4.350 -0.000 0.000 0.267 70 T C 1.900 176.435 174.700 -0.274 0.000 1.036 70 T CA 1.937 63.893 62.100 -0.240 0.000 1.148 70 T CB -0.376 68.388 68.868 -0.174 0.000 0.863 70 T HN 0.405 nan 8.240 nan 0.000 0.436 71 M N 0.506 119.908 119.600 -0.330 0.000 2.117 71 M HA -0.071 4.409 4.480 -0.000 0.000 0.262 71 M C 2.005 178.031 176.300 -0.457 0.000 1.065 71 M CA 1.781 56.871 55.300 -0.349 0.000 1.114 71 M CB -0.518 31.873 32.600 -0.348 0.000 1.361 71 M HN 0.185 nan 8.290 nan 0.000 0.408 72 M N 0.179 119.351 119.600 -0.713 0.000 2.156 72 M HA -0.055 4.425 4.480 -0.000 0.000 0.264 72 M C 2.445 178.329 176.300 -0.693 0.000 1.067 72 M CA 1.650 56.390 55.300 -0.933 0.000 1.131 72 M CB -1.675 29.911 32.600 -1.690 0.000 1.368 72 M HN 0.427 nan 8.290 nan 0.000 0.416 73 A N 0.380 122.899 122.820 -0.501 0.000 1.933 73 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 73 A C 2.380 179.907 177.584 -0.096 0.000 1.175 73 A CA 1.937 53.894 52.037 -0.133 0.000 0.628 73 A CB -0.756 18.209 19.000 -0.058 0.000 0.814 73 A HN 0.499 nan 8.150 nan 0.000 0.444 74 R N -0.449 119.961 120.500 -0.149 0.000 2.073 74 R HA -0.138 4.202 4.340 -0.000 0.000 0.229 74 R C 2.158 178.406 176.300 -0.085 0.000 1.120 74 R CA 1.806 57.845 56.100 -0.102 0.000 0.967 74 R CB -0.235 29.996 30.300 -0.114 0.000 0.862 74 R HN 0.372 nan 8.270 nan 0.000 0.436 75 K N 0.643 120.968 120.400 -0.125 0.000 2.063 75 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 75 K C 2.083 178.666 176.600 -0.027 0.000 1.048 75 K CA 1.825 58.059 56.287 -0.089 0.000 0.928 75 K CB -0.203 32.213 32.500 -0.140 0.000 0.713 75 K HN 0.164 nan 8.250 nan 0.000 0.442 76 M N 0.237 119.837 119.600 -0.000 0.000 2.202 76 M HA -0.245 4.235 4.480 -0.000 0.000 0.262 76 M C 2.166 178.494 176.300 0.047 0.000 1.063 76 M CA 2.357 57.705 55.300 0.080 0.000 1.097 76 M CB -0.114 32.599 32.600 0.188 0.000 1.382 76 M HN 0.216 nan 8.290 nan 0.000 0.413 77 K N -0.060 120.352 120.400 0.020 0.000 2.025 77 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 77 K C 0.686 177.292 176.600 0.010 0.000 1.049 77 K CA 1.713 58.008 56.287 0.013 0.000 0.933 77 K CB -1.568 30.931 32.500 -0.000 0.000 0.714 77 K HN 0.658 nan 8.250 nan 0.000 0.438 78 D N 0.685 121.086 120.400 0.002 0.000 2.479 78 D HA 0.281 4.921 4.640 -0.000 0.000 0.257 78 D C 0.313 176.624 176.300 0.017 0.000 1.230 78 D CA 1.050 55.054 54.000 0.006 0.000 0.912 78 D CB -0.048 40.752 40.800 -0.000 0.000 1.130 78 D HN 0.630 nan 8.370 nan 0.000 0.515 79 T N 1.399 115.963 114.554 0.018 0.000 2.922 79 T HA 0.575 4.925 4.350 -0.000 0.000 0.281 79 T C 0.765 175.478 174.700 0.021 0.000 1.005 79 T CA -0.021 62.092 62.100 0.022 0.000 0.982 79 T CB 0.198 69.078 68.868 0.019 0.000 1.158 79 T HN 0.790 nan 8.240 nan 0.000 0.566 80 D N -0.478 119.936 120.400 0.023 0.000 2.760 80 D HA 0.073 4.713 4.640 -0.000 0.000 0.244 80 D C 0.279 176.599 176.300 0.033 0.000 1.123 80 D CA 1.155 55.170 54.000 0.025 0.000 0.719 80 D CB -2.151 38.661 40.800 0.020 0.000 1.045 80 D HN 0.957 nan 8.370 nan 0.000 0.426 81 S N -1.094 114.631 115.700 0.042 0.000 2.139 81 S HA 0.552 5.022 4.470 -0.000 0.000 0.183 81 S C 1.670 176.316 174.600 0.076 0.000 1.473 81 S CA 1.401 59.635 58.200 0.055 0.000 1.263 81 S CB 0.248 63.480 63.200 0.052 0.000 1.170 81 S HN 1.238 nan 8.310 nan 0.000 0.430 82 E N 1.240 121.488 120.200 0.080 0.000 2.253 82 E HA -0.262 4.088 4.350 -0.000 0.000 0.202 82 E C 1.484 178.177 176.600 0.156 0.000 1.014 82 E CA 1.953 58.424 56.400 0.119 0.000 0.823 82 E CB -0.855 28.918 29.700 0.121 0.000 0.736 82 E HN 0.807 nan 8.360 nan 0.000 0.478 83 E N 0.548 120.816 120.200 0.113 0.000 2.153 83 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 83 E C 2.034 178.712 176.600 0.131 0.000 0.988 83 E CA 1.664 58.129 56.400 0.108 0.000 0.811 83 E CB -0.018 29.723 29.700 0.068 0.000 0.746 83 E HN 0.539 nan 8.360 nan 0.000 0.466 84 E N -0.035 120.241 120.200 0.127 0.000 2.170 84 E HA 0.012 4.362 4.350 -0.000 0.000 0.191 84 E C 2.204 178.925 176.600 0.201 0.000 0.981 84 E CA 0.598 57.079 56.400 0.136 0.000 0.830 84 E CB -0.098 29.665 29.700 0.106 0.000 0.775 84 E HN 0.438 nan 8.360 nan 0.000 0.470 85 I N 0.637 121.340 120.570 0.221 0.000 2.315 85 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 85 I C 2.730 179.134 176.117 0.478 0.000 1.117 85 I CA 0.843 62.340 61.300 0.327 0.000 1.404 85 I CB -0.215 37.903 38.000 0.198 0.000 1.071 85 I HN 0.020 nan 8.210 nan 0.000 0.419 86 R N 1.219 121.960 120.500 0.402 0.000 2.081 86 R HA -0.229 4.111 4.340 -0.000 0.000 0.235 86 R C 2.115 178.617 176.300 0.336 0.000 1.131 86 R CA 1.828 58.189 56.100 0.435 0.000 0.960 86 R CB -0.124 30.333 30.300 0.262 0.000 0.856 86 R HN 0.317 nan 8.270 nan 0.000 0.436 87 E N -0.503 119.842 120.200 0.242 0.000 2.150 87 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 87 E C 1.785 178.502 176.600 0.195 0.000 0.985 87 E CA 1.109 57.617 56.400 0.179 0.000 0.814 87 E CB -0.002 29.775 29.700 0.128 0.000 0.752 87 E HN 0.502 nan 8.360 nan 0.000 0.466 88 A N 0.328 123.319 122.820 0.285 0.000 1.930 88 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 88 A C 1.926 179.673 177.584 0.271 0.000 1.175 88 A CA 0.886 53.114 52.037 0.319 0.000 0.627 88 A CB -0.699 18.593 19.000 0.487 0.000 0.815 88 A HN 0.397 nan 8.150 nan 0.000 0.443 89 F N 0.970 120.949 119.950 0.048 0.000 2.091 89 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 89 F C 2.412 178.150 175.800 -0.103 0.000 1.103 89 F CA 2.094 59.869 58.000 -0.375 0.000 1.228 89 F CB -0.221 38.643 39.000 -0.228 0.000 0.984 89 F HN 0.132 nan 8.300 nan 0.000 0.477 90 R N -0.430 120.107 120.500 0.061 0.000 2.120 90 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 90 R C 2.099 178.346 176.300 -0.089 0.000 1.123 90 R CA 1.436 57.527 56.100 -0.015 0.000 0.975 90 R CB -0.738 29.606 30.300 0.075 0.000 0.866 90 R HN 0.269 nan 8.270 nan 0.000 0.446 91 V N 0.404 120.273 119.914 -0.074 0.000 2.307 91 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 91 V C 1.943 177.938 176.094 -0.165 0.000 1.045 91 V CA 1.766 63.995 62.300 -0.119 0.000 1.024 91 V CB -0.522 31.211 31.823 -0.149 0.000 0.651 91 V HN 0.179 nan 8.190 nan 0.000 0.449 92 F N 0.228 120.048 119.950 -0.217 0.000 2.075 92 F HA -0.126 4.400 4.527 -0.000 0.000 0.297 92 F C 1.592 177.209 175.800 -0.305 0.000 1.113 92 F CA 1.542 59.394 58.000 -0.246 0.000 1.218 92 F CB -0.074 38.722 39.000 -0.341 0.000 0.984 92 F HN 0.133 nan 8.300 nan 0.000 0.472 93 D N 1.160 121.365 120.400 -0.325 0.000 2.541 93 D HA 0.085 4.725 4.640 -0.000 0.000 0.231 93 D C 1.292 177.502 176.300 -0.150 0.000 1.163 93 D CA 0.361 54.152 54.000 -0.347 0.000 1.077 93 D CB 0.399 40.778 40.800 -0.702 0.000 1.110 93 D HN 0.242 nan 8.370 nan 0.000 0.499 94 K N 2.233 122.595 120.400 -0.062 0.000 2.147 94 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 94 K C 1.251 177.840 176.600 -0.017 0.000 1.049 94 K CA 1.769 58.040 56.287 -0.026 0.000 0.936 94 K CB -0.523 31.981 32.500 0.007 0.000 0.722 94 K HN 0.573 nan 8.250 nan 0.000 0.446 95 D N -1.930 118.463 120.400 -0.012 0.000 2.328 95 D HA 0.165 4.805 4.640 -0.000 0.000 0.221 95 D C 1.090 177.399 176.300 0.015 0.000 1.072 95 D CA 0.579 54.582 54.000 0.005 0.000 0.850 95 D CB -0.458 40.350 40.800 0.015 0.000 0.922 95 D HN 0.571 nan 8.370 nan 0.000 0.516 96 G N 2.218 111.019 108.800 0.003 0.000 2.212 96 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.267 96 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.267 96 G C 0.842 175.776 174.900 0.056 0.000 1.002 96 G CA 0.721 45.836 45.100 0.025 0.000 0.729 96 G HN 0.603 nan 8.290 nan 0.000 0.517 97 N N 0.216 118.962 118.700 0.076 0.000 2.398 97 N HA 0.312 5.052 4.740 -0.000 0.000 0.188 97 N C 1.595 177.189 175.510 0.140 0.000 1.122 97 N CA 0.920 54.045 53.050 0.125 0.000 0.866 97 N CB -0.312 38.271 38.487 0.160 0.000 0.970 97 N HN 1.572 nan 8.380 nan 0.000 0.462 98 G N -0.916 107.941 108.800 0.094 0.000 2.141 98 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.242 98 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.242 98 G C -0.754 173.996 174.900 -0.251 0.000 0.982 98 G CA 0.321 45.409 45.100 -0.020 0.000 0.662 98 G HN 0.452 nan 8.290 nan 0.000 0.527 99 Y N -1.039 119.393 120.300 0.220 0.000 2.441 99 Y HA 0.581 5.131 4.550 -0.000 0.000 0.334 99 Y C 0.319 176.234 175.900 0.024 0.000 1.061 99 Y CA -1.133 57.061 58.100 0.156 0.000 1.032 99 Y CB 1.467 39.981 38.460 0.090 0.000 1.266 99 Y HN 0.081 nan 8.280 nan 0.000 0.441 100 I N 3.618 124.266 120.570 0.130 0.000 2.301 100 I HA 0.216 4.386 4.170 -0.000 0.000 0.292 100 I C 0.387 176.528 176.117 0.040 0.000 1.046 100 I CA -0.291 60.998 61.300 -0.019 0.000 1.282 100 I CB 0.675 38.568 38.000 -0.177 0.000 1.409 100 I HN 0.642 nan 8.210 nan 0.000 0.484 101 S N 4.907 120.632 115.700 0.041 0.000 2.608 101 S HA 0.345 4.815 4.470 -0.000 0.000 0.261 101 S C 1.438 176.052 174.600 0.022 0.000 1.314 101 S CA -0.136 58.084 58.200 0.033 0.000 0.992 101 S CB 1.489 64.704 63.200 0.026 0.000 0.935 101 S HN 0.688 nan 8.310 nan 0.000 0.564 102 A N 1.642 124.474 122.820 0.020 0.000 1.908 102 A HA 0.068 4.388 4.320 -0.000 0.000 0.218 102 A C 2.400 180.009 177.584 0.040 0.000 1.181 102 A CA 2.037 54.088 52.037 0.023 0.000 0.627 102 A CB -1.710 17.300 19.000 0.018 0.000 0.818 102 A HN 1.363 nan 8.150 nan 0.000 0.445 103 A N -0.485 122.356 122.820 0.035 0.000 1.897 103 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 103 A C 1.897 179.527 177.584 0.077 0.000 1.181 103 A CA 1.496 53.558 52.037 0.042 0.000 0.620 103 A CB -0.512 18.493 19.000 0.008 0.000 0.821 103 A HN 0.622 nan 8.150 nan 0.000 0.443 104 E N -0.665 119.578 120.200 0.071 0.000 2.070 104 E HA -0.236 4.114 4.350 -0.000 0.000 0.197 104 E C 1.949 178.682 176.600 0.220 0.000 1.004 104 E CA 1.444 57.916 56.400 0.120 0.000 0.805 104 E CB -0.290 29.455 29.700 0.075 0.000 0.744 104 E HN 0.516 nan 8.360 nan 0.000 0.451 105 L N 1.313 122.640 121.223 0.173 0.000 2.056 105 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 105 L C 2.240 179.260 176.870 0.251 0.000 1.078 105 L CA 1.735 56.718 54.840 0.238 0.000 0.749 105 L CB -0.501 41.566 42.059 0.013 0.000 0.901 105 L HN -0.060 nan 8.230 nan 0.000 0.433 106 R N -1.503 119.092 120.500 0.159 0.000 2.096 106 R HA -0.271 4.069 4.340 -0.000 0.000 0.240 106 R C 2.454 178.848 176.300 0.157 0.000 1.139 106 R CA 1.959 58.140 56.100 0.135 0.000 0.952 106 R CB -0.477 29.884 30.300 0.102 0.000 0.854 106 R HN 0.555 nan 8.270 nan 0.000 0.436 107 H N -0.220 118.886 119.070 0.061 0.000 2.353 107 H HA -0.058 4.498 4.556 0.000 0.000 0.300 107 H C 1.943 177.280 175.328 0.015 0.000 1.090 107 H CA 1.833 57.899 56.048 0.030 0.000 1.327 107 H CB -0.173 29.601 29.762 0.020 0.000 1.383 107 H HN -0.015 nan 8.280 nan 0.000 0.508 108 V N 0.490 120.439 119.914 0.059 0.000 2.237 108 V HA -0.321 3.799 4.120 -0.000 0.000 0.245 108 V C 2.720 178.768 176.094 -0.077 0.000 1.046 108 V CA 2.027 64.275 62.300 -0.086 0.000 1.007 108 V CB -0.665 31.052 31.823 -0.175 0.000 0.638 108 V HN 0.494 nan 8.190 nan 0.000 0.445 109 M N -0.103 119.533 119.600 0.060 0.000 2.128 109 M HA -0.294 4.186 4.480 -0.000 0.000 0.253 109 M C 2.081 178.376 176.300 -0.008 0.000 1.079 109 M CA 2.700 58.038 55.300 0.062 0.000 1.082 109 M CB -0.831 31.840 32.600 0.118 0.000 1.335 109 M HN 0.518 nan 8.290 nan 0.000 0.401 110 T N -0.395 114.137 114.554 -0.037 0.000 2.896 110 T HA -0.070 4.280 4.350 -0.000 0.000 0.263 110 T C 1.304 175.932 174.700 -0.119 0.000 1.050 110 T CA 1.573 63.635 62.100 -0.064 0.000 1.140 110 T CB -0.409 68.427 68.868 -0.054 0.000 0.877 110 T HN 0.523 nan 8.240 nan 0.000 0.457 111 N N 0.618 119.205 118.700 -0.188 0.000 2.515 111 N HA 0.162 4.902 4.740 -0.000 0.000 0.185 111 N C 0.920 176.318 175.510 -0.186 0.000 1.109 111 N CA 0.268 53.189 53.050 -0.215 0.000 0.903 111 N CB -0.041 38.269 38.487 -0.296 0.000 0.969 111 N HN 0.301 nan 8.380 nan 0.000 0.450 112 L N -0.741 120.391 121.223 -0.151 0.000 2.700 112 L HA 0.323 4.663 4.340 -0.000 0.000 0.234 112 L C 1.120 177.935 176.870 -0.093 0.000 1.156 112 L CA -0.168 54.591 54.840 -0.135 0.000 0.946 112 L CB -0.145 41.848 42.059 -0.110 0.000 1.216 112 L HN 0.156 nan 8.230 nan 0.000 0.493 113 G N 0.119 108.866 108.800 -0.087 0.000 2.168 113 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.263 113 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.263 113 G C 0.175 175.054 174.900 -0.035 0.000 0.977 113 G CA -0.040 45.023 45.100 -0.063 0.000 0.659 113 G HN 0.423 nan 8.290 nan 0.000 0.533 114 E N 0.786 120.971 120.200 -0.025 0.000 2.223 114 E HA 0.503 4.853 4.350 -0.000 0.000 0.282 114 E C 0.516 177.120 176.600 0.005 0.000 1.046 114 E CA 0.511 56.910 56.400 -0.001 0.000 0.857 114 E CB 0.908 30.619 29.700 0.018 0.000 1.055 114 E HN 0.643 nan 8.360 nan 0.000 0.409 115 K N 4.720 125.124 120.400 0.007 0.000 2.257 115 K HA 0.391 4.711 4.320 -0.000 0.000 0.270 115 K C -0.176 176.433 176.600 0.016 0.000 1.098 115 K CA -0.283 56.009 56.287 0.008 0.000 0.943 115 K CB -0.136 32.365 32.500 0.003 0.000 1.316 115 K HN 0.402 nan 8.250 nan 0.000 0.447 116 L N 2.155 123.392 121.223 0.023 0.000 2.325 116 L HA 0.507 4.847 4.340 -0.000 0.000 0.278 116 L C 1.211 178.095 176.870 0.023 0.000 1.023 116 L CA -1.163 53.692 54.840 0.026 0.000 0.811 116 L CB 2.226 44.306 42.059 0.037 0.000 1.249 116 L HN 0.808 nan 8.230 nan 0.000 0.431 117 T N -2.964 111.601 114.554 0.019 0.000 2.856 117 T HA 0.022 4.372 4.350 -0.000 0.000 0.306 117 T C 0.753 175.465 174.700 0.020 0.000 1.062 117 T CA -0.646 61.464 62.100 0.017 0.000 1.083 117 T CB 0.924 69.799 68.868 0.013 0.000 0.984 117 T HN 0.508 nan 8.240 nan 0.000 0.542 118 D N 0.865 121.277 120.400 0.019 0.000 2.133 118 D HA -0.118 4.522 4.640 -0.000 0.000 0.195 118 D C 1.966 178.276 176.300 0.017 0.000 0.997 118 D CA 1.558 55.570 54.000 0.019 0.000 0.840 118 D CB -0.104 40.706 40.800 0.016 0.000 0.947 118 D HN 0.809 nan 8.370 nan 0.000 0.452 119 E N 0.298 120.506 120.200 0.013 0.000 2.077 119 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 119 E C 2.039 178.646 176.600 0.012 0.000 0.989 119 E CA 0.800 57.207 56.400 0.011 0.000 0.800 119 E CB 0.001 29.706 29.700 0.009 0.000 0.746 119 E HN 0.360 nan 8.360 nan 0.000 0.452 120 E N 0.034 120.242 120.200 0.015 0.000 2.085 120 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 120 E C 2.114 178.726 176.600 0.019 0.000 0.994 120 E CA 1.226 57.636 56.400 0.016 0.000 0.801 120 E CB 0.062 29.773 29.700 0.019 0.000 0.743 120 E HN 0.049 nan 8.360 nan 0.000 0.453 121 V N 1.547 121.475 119.914 0.023 0.000 2.295 121 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 121 V C 1.661 177.765 176.094 0.017 0.000 1.049 121 V CA 1.940 64.256 62.300 0.026 0.000 1.024 121 V CB -0.432 31.411 31.823 0.034 0.000 0.648 121 V HN 0.241 nan 8.190 nan 0.000 0.447 122 D N -0.379 120.030 120.400 0.015 0.000 2.123 122 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 122 D C 2.222 178.527 176.300 0.008 0.000 0.992 122 D CA 1.410 55.416 54.000 0.011 0.000 0.833 122 D CB -0.157 40.648 40.800 0.009 0.000 0.954 122 D HN 0.410 nan 8.370 nan 0.000 0.455 123 E N 0.338 120.543 120.200 0.009 0.000 2.077 123 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 123 E C 2.075 178.678 176.600 0.004 0.000 0.989 123 E CA 0.699 57.103 56.400 0.006 0.000 0.800 123 E CB -0.345 29.359 29.700 0.007 0.000 0.746 123 E HN 0.268 nan 8.360 nan 0.000 0.452 124 M N -0.417 119.186 119.600 0.006 0.000 2.065 124 M HA -0.155 4.324 4.480 -0.000 0.000 0.259 124 M C 2.068 178.365 176.300 -0.005 0.000 1.069 124 M CA 1.633 56.933 55.300 0.000 0.000 1.110 124 M CB -0.164 32.439 32.600 0.005 0.000 1.328 124 M HN 0.160 nan 8.290 nan 0.000 0.405 125 I N -0.682 119.887 120.570 -0.002 0.000 2.179 125 I HA -0.332 3.838 4.170 -0.000 0.000 0.242 125 I C 2.689 178.811 176.117 0.009 0.000 1.088 125 I CA 1.326 62.627 61.300 0.002 0.000 1.357 125 I CB -0.616 37.388 38.000 0.006 0.000 1.051 125 I HN 0.385 nan 8.210 nan 0.000 0.409 126 R N 1.198 121.702 120.500 0.007 0.000 2.073 126 R HA -0.216 4.124 4.340 -0.000 0.000 0.234 126 R C 2.095 178.398 176.300 0.006 0.000 1.134 126 R CA 1.882 57.986 56.100 0.007 0.000 0.952 126 R CB -0.165 30.139 30.300 0.006 0.000 0.850 126 R HN 0.381 nan 8.270 nan 0.000 0.433 127 E N -0.518 119.683 120.200 0.002 0.000 2.153 127 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 127 E C 1.661 178.259 176.600 -0.004 0.000 0.988 127 E CA 1.246 57.645 56.400 -0.002 0.000 0.811 127 E CB 0.011 29.707 29.700 -0.006 0.000 0.746 127 E HN 0.455 nan 8.360 nan 0.000 0.466 128 A N 0.789 123.608 122.820 -0.001 0.000 2.081 128 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 128 A C 0.907 178.503 177.584 0.021 0.000 1.158 128 A CA 0.190 52.228 52.037 0.002 0.000 0.724 128 A CB 0.259 19.261 19.000 0.003 0.000 0.826 128 A HN 0.043 nan 8.150 nan 0.000 0.463 129 D N 0.283 120.698 120.400 0.025 0.000 2.435 129 D HA 0.276 4.916 4.640 -0.000 0.000 0.230 129 D C 0.727 177.045 176.300 0.030 0.000 1.215 129 D CA -0.143 53.880 54.000 0.038 0.000 0.947 129 D CB -0.060 40.761 40.800 0.036 0.000 1.048 129 D HN 0.325 nan 8.370 nan 0.000 0.512 130 I N 1.936 122.526 120.570 0.033 0.000 2.676 130 I HA -0.151 4.019 4.170 -0.000 0.000 0.259 130 I C 1.629 177.763 176.117 0.029 0.000 1.194 130 I CA 0.824 62.139 61.300 0.025 0.000 1.473 130 I CB 0.197 38.209 38.000 0.021 0.000 1.096 130 I HN 0.347 nan 8.210 nan 0.000 0.443 131 D N -0.437 119.988 120.400 0.041 0.000 2.398 131 D HA 0.098 4.738 4.640 -0.000 0.000 0.210 131 D C 1.497 177.815 176.300 0.031 0.000 1.094 131 D CA 0.672 54.696 54.000 0.040 0.000 0.839 131 D CB 0.376 41.211 40.800 0.058 0.000 0.963 131 D HN 0.211 nan 8.370 nan 0.000 0.506 132 G N 1.800 110.617 108.800 0.027 0.000 2.159 132 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.256 132 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.256 132 G C 0.488 175.393 174.900 0.009 0.000 0.977 132 G CA 0.533 45.643 45.100 0.016 0.000 0.652 132 G HN 0.547 nan 8.290 nan 0.000 0.531 133 D N -0.178 120.228 120.400 0.011 0.000 2.324 133 D HA 0.389 5.029 4.640 -0.000 0.000 0.235 133 D C 1.849 178.140 176.300 -0.016 0.000 1.095 133 D CA 0.630 54.621 54.000 -0.015 0.000 0.871 133 D CB -0.586 40.189 40.800 -0.042 0.000 0.906 133 D HN 1.535 nan 8.370 nan 0.000 0.522 134 G N -0.583 108.220 108.800 0.004 0.000 2.168 134 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.263 134 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.263 134 G C 0.033 174.944 174.900 0.018 0.000 0.977 134 G CA 0.500 45.603 45.100 0.006 0.000 0.659 134 G HN 0.529 nan 8.290 nan 0.000 0.533 135 Q N -1.361 118.465 119.800 0.043 0.000 2.495 135 Q HA 0.636 4.976 4.340 -0.000 0.000 0.287 135 Q C -0.888 175.205 176.000 0.154 0.000 1.078 135 Q CA -1.039 54.817 55.803 0.089 0.000 0.793 135 Q CB 2.903 31.695 28.738 0.091 0.000 1.459 135 Q HN 0.214 nan 8.270 nan 0.000 0.422 136 V N 2.787 122.808 119.914 0.178 0.000 2.328 136 V HA 0.227 4.347 4.120 -0.000 0.000 0.278 136 V C -0.114 176.161 176.094 0.301 0.000 1.021 136 V CA -0.804 61.618 62.300 0.203 0.000 0.838 136 V CB 0.540 32.454 31.823 0.152 0.000 0.999 136 V HN 0.747 nan 8.190 nan 0.000 0.447 137 N N 3.530 122.380 118.700 0.249 0.000 2.476 137 N HA 0.136 4.876 4.740 -0.000 0.000 0.287 137 N C 0.927 176.452 175.510 0.025 0.000 1.262 137 N CA -0.602 52.513 53.050 0.108 0.000 0.980 137 N CB 0.476 38.952 38.487 -0.018 0.000 1.163 137 N HN 0.466 nan 8.380 nan 0.000 0.592 138 Y N -0.955 119.088 120.300 -0.429 0.000 2.145 138 Y HA -0.163 4.387 4.550 -0.000 0.000 0.286 138 Y C 2.701 178.471 175.900 -0.216 0.000 1.145 138 Y CA 3.369 61.041 58.100 -0.714 0.000 1.148 138 Y CB -0.715 37.257 38.460 -0.814 0.000 0.981 138 Y HN 0.715 nan 8.280 nan 0.000 0.507 139 E N 0.613 120.747 120.200 -0.110 0.000 2.072 139 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 139 E C 1.811 178.355 176.600 -0.094 0.000 0.985 139 E CA 1.552 57.887 56.400 -0.109 0.000 0.801 139 E CB -0.838 28.863 29.700 0.001 0.000 0.750 139 E HN 0.795 nan 8.360 nan 0.000 0.452 140 E N -1.215 118.974 120.200 -0.018 0.000 2.153 140 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 140 E C 1.858 178.473 176.600 0.025 0.000 0.988 140 E CA 1.070 57.480 56.400 0.016 0.000 0.811 140 E CB -0.241 29.500 29.700 0.068 0.000 0.746 140 E HN 0.658 nan 8.360 nan 0.000 0.466 141 F N 0.533 120.401 119.950 -0.137 0.000 2.259 141 F HA -0.141 4.386 4.527 0.000 0.000 0.298 141 F C 1.959 177.658 175.800 -0.167 0.000 1.088 141 F CA 0.625 58.564 58.000 -0.101 0.000 1.358 141 F CB 0.163 39.175 39.000 0.021 0.000 1.040 141 F HN -0.198 nan 8.300 nan 0.000 0.505 142 V N 0.564 120.332 119.914 -0.243 0.000 2.261 142 V HA -0.340 3.780 4.120 -0.000 0.000 0.246 142 V C 2.355 178.311 176.094 -0.229 0.000 1.047 142 V CA 2.313 64.431 62.300 -0.304 0.000 1.015 142 V CB -0.883 30.743 31.823 -0.328 0.000 0.642 142 V HN 0.413 nan 8.190 nan 0.000 0.446 143 Q N -0.341 119.363 119.800 -0.161 0.000 2.061 143 Q HA -0.285 4.055 4.340 -0.000 0.000 0.204 143 Q C 2.260 178.177 176.000 -0.138 0.000 0.984 143 Q CA 2.743 58.477 55.803 -0.116 0.000 0.846 143 Q CB -0.336 28.359 28.738 -0.073 0.000 0.902 143 Q HN 0.637 nan 8.270 nan 0.000 0.421 144 M N -0.754 118.744 119.600 -0.170 0.000 2.082 144 M HA -0.216 4.264 4.480 -0.000 0.000 0.258 144 M C 1.569 177.724 176.300 -0.242 0.000 1.069 144 M CA 1.643 56.830 55.300 -0.188 0.000 1.102 144 M CB -0.002 32.483 32.600 -0.191 0.000 1.336 144 M HN 0.338 nan 8.290 nan 0.000 0.404 145 M N -0.289 119.079 119.600 -0.387 0.000 2.476 145 M HA -0.044 4.436 4.480 -0.000 0.000 0.262 145 M C 1.712 177.907 176.300 -0.174 0.000 1.079 145 M CA 1.570 56.669 55.300 -0.336 0.000 1.104 145 M CB -1.104 31.187 32.600 -0.516 0.000 1.409 145 M HN 0.456 nan 8.290 nan 0.000 0.467 146 T N -2.504 111.963 114.554 -0.146 0.000 3.001 146 T HA 0.464 4.814 4.350 -0.000 0.000 0.251 146 T C 1.054 175.715 174.700 -0.064 0.000 1.040 146 T CA 0.201 62.249 62.100 -0.085 0.000 0.985 146 T CB -0.029 68.797 68.868 -0.069 0.000 1.011 146 T HN 0.232 nan 8.240 nan 0.000 0.509 147 A N 0.000 122.777 122.820 -0.072 0.000 2.254 147 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 147 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 147 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486