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 1phr_1_A DATA FIRST_RESID 4 DATA SEQUENCE VTKSVLFVCL GNICRSPIAE AVFRKLVTDQ NISDNWVIDS GAVSDWNVGR DATA SEQUENCE SPDPRAVSCL RNHGINTAHK ARQVTKEDFV TFDYILCMDE SNLRDLNRKS DATA SEQUENCE NQVKNCRAKI ELLGSYDPQK QLIIEDPYYG NDADFETVYQ QCVRCCRAFL DATA SEQUENCE EKVR 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 175.978 176.094 -0.194 0.000 1.182 4 V CA 0.000 62.218 62.300 -0.137 0.000 1.235 4 V CB 0.000 31.770 31.823 -0.089 0.000 1.184 5 T N 3.399 117.842 114.554 -0.185 0.000 2.795 5 T HA 0.613 4.963 4.350 -0.001 0.000 0.282 5 T C -0.575 173.944 174.700 -0.302 0.000 0.980 5 T CA -0.300 61.661 62.100 -0.232 0.000 1.012 5 T CB 1.547 70.334 68.868 -0.134 0.000 0.936 5 T HN 0.248 nan 8.240 nan 0.000 0.457 6 K N 1.622 121.713 120.400 -0.514 0.000 2.385 6 K HA 0.692 5.012 4.320 -0.001 0.000 0.248 6 K C -0.599 175.901 176.600 -0.167 0.000 0.955 6 K CA -0.936 55.074 56.287 -0.461 0.000 0.816 6 K CB 2.102 34.081 32.500 -0.869 0.000 1.250 6 K HN 0.702 nan 8.250 nan 0.000 0.434 7 S N -0.275 115.499 115.700 0.124 0.000 2.513 7 S HA 0.614 5.084 4.470 -0.001 0.000 0.299 7 S C -0.935 174.044 174.600 0.632 0.000 1.087 7 S CA -0.810 57.599 58.200 0.349 0.000 1.012 7 S CB 1.856 65.054 63.200 -0.004 0.000 1.044 7 S HN 0.350 nan 8.310 nan 0.000 0.485 8 V N 3.303 123.603 119.914 0.643 0.000 2.686 8 V HA 0.706 4.826 4.120 -0.001 0.000 0.306 8 V C -1.675 174.282 176.094 -0.229 0.000 1.065 8 V CA -0.858 61.548 62.300 0.177 0.000 0.894 8 V CB 1.734 33.466 31.823 -0.151 0.000 1.004 8 V HN 1.013 nan 8.190 nan 0.000 0.424 9 L N 7.241 128.056 121.223 -0.679 0.000 2.313 9 L HA 0.717 5.056 4.340 -0.001 0.000 0.283 9 L C -1.172 175.261 176.870 -0.728 0.000 1.013 9 L CA 0.125 54.424 54.840 -0.901 0.000 0.816 9 L CB 1.330 42.534 42.059 -1.425 0.000 1.236 9 L HN 0.566 nan 8.230 nan 0.000 0.419 10 F N 4.590 124.316 119.950 -0.372 0.000 2.404 10 F HA 0.635 5.162 4.527 -0.000 0.000 0.339 10 F C 0.083 175.719 175.800 -0.273 0.000 1.105 10 F CA -0.443 57.368 58.000 -0.316 0.000 1.087 10 F CB 1.715 40.541 39.000 -0.289 0.000 1.143 10 F HN 0.148 nan 8.300 nan 0.000 0.491 11 V N 2.931 122.799 119.914 -0.077 0.000 2.656 11 V HA 0.561 4.681 4.120 -0.001 0.000 0.307 11 V C -0.281 175.774 176.094 -0.066 0.000 1.051 11 V CA -0.807 61.432 62.300 -0.101 0.000 0.893 11 V CB 1.607 33.343 31.823 -0.144 0.000 0.999 11 V HN 1.095 nan 8.190 nan 0.000 0.426 12 C N 3.468 122.726 119.300 -0.071 0.000 3.277 12 C HA 0.716 5.176 4.460 -0.001 0.000 0.367 12 C C 1.150 176.087 174.990 -0.089 0.000 1.949 12 C CA -0.522 58.458 59.018 -0.064 0.000 1.428 12 C CB 0.950 28.659 27.740 -0.051 0.000 2.409 12 C HN 0.730 nan 8.230 nan 0.000 0.460 13 L N 1.587 122.759 121.223 -0.086 0.000 2.068 13 L HA 0.342 4.682 4.340 -0.001 0.000 0.204 13 L C 2.148 178.887 176.870 -0.219 0.000 1.076 13 L CA 2.792 57.545 54.840 -0.144 0.000 0.753 13 L CB -0.953 41.068 42.059 -0.064 0.000 0.910 13 L HN 0.993 nan 8.230 nan 0.000 0.439 14 G N -2.137 106.586 108.800 -0.129 0.000 2.762 14 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.209 14 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.209 14 G C 0.607 175.469 174.900 -0.062 0.000 1.134 14 G CA 0.368 45.407 45.100 -0.102 0.000 0.781 14 G HN 0.575 nan 8.290 nan 0.000 0.528 15 N N -0.162 118.511 118.700 -0.045 0.000 2.780 15 N HA -0.181 4.558 4.740 -0.001 0.000 0.248 15 N C 1.008 176.548 175.510 0.051 0.000 1.102 15 N CA 0.710 53.761 53.050 0.000 0.000 0.697 15 N CB -0.870 37.635 38.487 0.029 0.000 1.028 15 N HN 0.561 nan 8.380 nan 0.000 0.554 16 I N -5.369 115.224 120.570 0.037 0.000 4.456 16 I HA 0.270 4.440 4.170 -0.001 0.000 0.329 16 I C 1.414 177.609 176.117 0.130 0.000 1.313 16 I CA -0.380 60.969 61.300 0.081 0.000 1.205 16 I CB 0.276 38.316 38.000 0.066 0.000 1.179 16 I HN 0.116 nan 8.210 nan 0.000 0.419 17 C N 0.801 120.177 119.300 0.127 0.000 2.503 17 C HA 0.317 4.777 4.460 -0.001 0.000 0.344 17 C C 2.730 177.789 174.990 0.114 0.000 1.610 17 C CA 0.169 59.323 59.018 0.227 0.000 2.351 17 C CB -0.176 27.709 27.740 0.242 0.000 2.044 17 C HN 0.337 nan 8.230 nan 0.000 0.680 18 R N 2.220 122.730 120.500 0.017 0.000 2.048 18 R HA -0.060 4.280 4.340 -0.001 0.000 0.224 18 R C 2.401 178.663 176.300 -0.062 0.000 1.163 18 R CA 1.845 57.927 56.100 -0.030 0.000 0.956 18 R CB -0.584 29.684 30.300 -0.053 0.000 0.849 18 R HN 0.626 nan 8.270 nan 0.000 0.435 19 S N 0.849 116.509 115.700 -0.067 0.000 2.399 19 S HA -0.013 4.457 4.470 -0.001 0.000 0.231 19 S C -1.086 173.411 174.600 -0.171 0.000 1.022 19 S CA 0.683 58.820 58.200 -0.105 0.000 0.983 19 S CB -1.112 62.049 63.200 -0.065 0.000 0.803 19 S HN 0.072 nan 8.310 nan 0.000 0.480 20 P HA -0.072 nan 4.420 nan 0.000 0.216 20 P C 1.405 178.642 177.300 -0.104 0.000 1.153 20 P CA 1.110 64.138 63.100 -0.120 0.000 0.858 20 P CB -0.125 31.578 31.700 0.004 0.000 0.789 21 I N -1.042 119.488 120.570 -0.067 0.000 2.202 21 I HA -0.218 3.952 4.170 -0.001 0.000 0.242 21 I C 2.337 178.332 176.117 -0.202 0.000 1.091 21 I CA 1.351 62.623 61.300 -0.047 0.000 1.368 21 I CB -0.785 37.240 38.000 0.042 0.000 1.058 21 I HN -0.094 nan 8.210 nan 0.000 0.410 22 A N 0.319 122.933 122.820 -0.344 0.000 1.908 22 A HA -0.287 4.033 4.320 -0.001 0.000 0.218 22 A C 2.319 179.293 177.584 -1.016 0.000 1.181 22 A CA 2.059 53.685 52.037 -0.685 0.000 0.627 22 A CB -0.702 17.831 19.000 -0.779 0.000 0.818 22 A HN 0.513 nan 8.150 nan 0.000 0.445 23 E N -0.166 119.561 120.200 -0.788 0.000 2.051 23 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 23 E C 2.123 178.597 176.600 -0.209 0.000 0.991 23 E CA 1.132 57.239 56.400 -0.487 0.000 0.799 23 E CB -0.257 29.312 29.700 -0.219 0.000 0.748 23 E HN 0.527 nan 8.360 nan 0.000 0.449 24 A N 0.496 123.221 122.820 -0.158 0.000 1.930 24 A HA -0.080 4.240 4.320 -0.001 0.000 0.217 24 A C 2.377 179.925 177.584 -0.060 0.000 1.175 24 A CA 1.112 53.115 52.037 -0.057 0.000 0.627 24 A CB -0.463 18.530 19.000 -0.011 0.000 0.815 24 A HN 0.227 nan 8.150 nan 0.000 0.443 25 V N -1.372 118.472 119.914 -0.117 0.000 2.358 25 V HA -0.216 3.904 4.120 -0.001 0.000 0.246 25 V C 2.244 178.274 176.094 -0.106 0.000 1.047 25 V CA 2.113 64.339 62.300 -0.124 0.000 1.035 25 V CB -0.812 30.862 31.823 -0.247 0.000 0.658 25 V HN 0.630 nan 8.190 nan 0.000 0.452 26 F N 0.964 120.742 119.950 -0.287 0.000 2.146 26 F HA -0.121 4.405 4.527 -0.001 0.000 0.298 26 F C 2.592 178.305 175.800 -0.145 0.000 1.096 26 F CA 1.988 59.863 58.000 -0.208 0.000 1.275 26 F CB -0.300 38.611 39.000 -0.148 0.000 1.008 26 F HN -0.065 nan 8.300 nan 0.000 0.480 27 R N 0.595 121.065 120.500 -0.049 0.000 2.081 27 R HA -0.201 4.139 4.340 -0.001 0.000 0.235 27 R C 2.455 178.679 176.300 -0.127 0.000 1.131 27 R CA 1.798 57.856 56.100 -0.070 0.000 0.960 27 R CB -0.354 29.966 30.300 0.033 0.000 0.856 27 R HN 0.264 nan 8.270 nan 0.000 0.436 28 K N 0.545 120.885 120.400 -0.100 0.000 2.026 28 K HA -0.154 4.166 4.320 -0.001 0.000 0.208 28 K C 2.150 178.668 176.600 -0.136 0.000 1.048 28 K CA 1.336 57.574 56.287 -0.082 0.000 0.929 28 K CB -0.206 32.270 32.500 -0.041 0.000 0.713 28 K HN 0.231 nan 8.250 nan 0.000 0.439 29 L N 1.001 122.098 121.223 -0.210 0.000 1.989 29 L HA -0.190 4.149 4.340 -0.001 0.000 0.211 29 L C 2.283 178.980 176.870 -0.289 0.000 1.071 29 L CA 1.562 56.253 54.840 -0.247 0.000 0.749 29 L CB -0.383 41.491 42.059 -0.310 0.000 0.890 29 L HN 0.134 nan 8.230 nan 0.000 0.431 30 V N -0.449 119.194 119.914 -0.452 0.000 2.515 30 V HA -0.254 3.865 4.120 -0.001 0.000 0.250 30 V C 2.559 178.554 176.094 -0.165 0.000 1.058 30 V CA 2.078 64.146 62.300 -0.388 0.000 1.064 30 V CB -0.203 31.179 31.823 -0.736 0.000 0.675 30 V HN 0.539 nan 8.190 nan 0.000 0.461 31 T N -0.538 113.938 114.554 -0.130 0.000 2.737 31 T HA -0.161 4.188 4.350 -0.001 0.000 0.265 31 T C 1.619 176.288 174.700 -0.052 0.000 1.038 31 T CA 1.561 63.626 62.100 -0.058 0.000 1.144 31 T CB -0.329 68.514 68.868 -0.041 0.000 0.866 31 T HN 0.467 nan 8.240 nan 0.000 0.434 32 D N 1.231 121.591 120.400 -0.067 0.000 2.144 32 D HA -0.064 4.576 4.640 -0.001 0.000 0.199 32 D C 2.140 178.413 176.300 -0.044 0.000 0.984 32 D CA 0.863 54.834 54.000 -0.048 0.000 0.834 32 D CB -0.180 40.589 40.800 -0.052 0.000 0.955 32 D HN 0.278 nan 8.370 nan 0.000 0.465 33 Q N 0.366 120.128 119.800 -0.063 0.000 2.444 33 Q HA 0.037 4.376 4.340 -0.001 0.000 0.206 33 Q C -0.027 175.962 176.000 -0.019 0.000 0.948 33 Q CA -0.010 55.766 55.803 -0.045 0.000 0.946 33 Q CB -0.050 28.648 28.738 -0.067 0.000 1.027 33 Q HN 0.314 nan 8.270 nan 0.000 0.513 34 N N 0.564 119.255 118.700 -0.014 0.000 2.735 34 N HA -0.199 4.540 4.740 -0.001 0.000 0.248 34 N C 0.306 175.832 175.510 0.026 0.000 1.083 34 N CA 1.069 54.122 53.050 0.005 0.000 0.703 34 N CB -1.548 36.942 38.487 0.006 0.000 1.005 34 N HN 0.468 nan 8.380 nan 0.000 0.550 35 I N -3.651 116.945 120.570 0.043 0.000 3.817 35 I HA 0.162 4.331 4.170 -0.001 0.000 0.325 35 I C 1.502 177.722 176.117 0.172 0.000 1.550 35 I CA -0.389 60.974 61.300 0.105 0.000 1.100 35 I CB 0.517 38.609 38.000 0.154 0.000 1.216 35 I HN -0.029 nan 8.210 nan 0.000 0.481 36 S N -0.209 115.557 115.700 0.110 0.000 2.440 36 S HA -0.177 4.293 4.470 -0.001 0.000 0.238 36 S C 1.456 176.162 174.600 0.176 0.000 1.010 36 S CA 1.305 59.588 58.200 0.139 0.000 0.972 36 S CB -0.479 62.760 63.200 0.066 0.000 0.774 36 S HN 0.534 nan 8.310 nan 0.000 0.501 37 D N 2.335 122.807 120.400 0.119 0.000 2.178 37 D HA -0.042 4.597 4.640 -0.001 0.000 0.202 37 D C 1.093 177.437 176.300 0.074 0.000 0.974 37 D CA 0.871 54.922 54.000 0.086 0.000 0.841 37 D CB -0.393 40.436 40.800 0.048 0.000 0.953 37 D HN 0.637 nan 8.370 nan 0.000 0.478 38 N N -0.958 117.788 118.700 0.077 0.000 2.515 38 N HA -0.023 4.716 4.740 -0.001 0.000 0.191 38 N C -0.448 174.921 175.510 -0.235 0.000 1.182 38 N CA 0.050 53.050 53.050 -0.083 0.000 0.879 38 N CB 0.283 38.698 38.487 -0.119 0.000 0.984 38 N HN 0.126 nan 8.380 nan 0.000 0.453 39 W N 0.400 121.753 121.300 0.087 0.000 2.781 39 W HA 0.443 5.103 4.660 -0.000 0.000 0.333 39 W C -1.078 175.533 176.519 0.153 0.000 1.047 39 W CA -0.694 56.744 57.345 0.154 0.000 1.236 39 W CB 1.200 30.788 29.460 0.214 0.000 1.394 39 W HN -0.381 nan 8.180 nan 0.000 0.466 40 V N 5.770 125.926 119.914 0.403 0.000 2.350 40 V HA 0.452 4.572 4.120 -0.001 0.000 0.276 40 V C -0.082 176.297 176.094 0.475 0.000 1.028 40 V CA -0.638 61.851 62.300 0.316 0.000 0.860 40 V CB 0.646 32.546 31.823 0.127 0.000 0.990 40 V HN 0.374 nan 8.190 nan 0.000 0.453 41 I N 4.474 125.304 120.570 0.434 0.000 2.509 41 I HA 0.637 4.807 4.170 -0.001 0.000 0.293 41 I C -0.616 175.715 176.117 0.357 0.000 1.020 41 I CA -0.207 61.361 61.300 0.447 0.000 1.088 41 I CB 2.124 40.399 38.000 0.459 0.000 1.267 41 I HN 0.543 nan 8.210 nan 0.000 0.430 42 D N 2.830 123.395 120.400 0.275 0.000 2.643 42 D HA 0.649 5.288 4.640 -0.001 0.000 0.283 42 D C -1.409 174.897 176.300 0.010 0.000 1.242 42 D CA -0.175 53.921 54.000 0.160 0.000 0.863 42 D CB 2.330 43.268 40.800 0.231 0.000 1.382 42 D HN 0.522 nan 8.370 nan 0.000 0.444 43 S N -0.606 115.037 115.700 -0.095 0.000 2.564 43 S HA 0.937 5.407 4.470 -0.001 0.000 0.274 43 S C -0.252 174.290 174.600 -0.098 0.000 1.124 43 S CA -0.505 57.595 58.200 -0.167 0.000 0.869 43 S CB 1.870 64.903 63.200 -0.278 0.000 1.105 43 S HN 0.665 nan 8.310 nan 0.000 0.472 44 G N -0.165 108.573 108.800 -0.103 0.000 2.708 44 G HA2 0.815 4.774 3.960 -0.001 0.000 0.289 44 G HA3 0.815 4.774 3.960 -0.001 0.000 0.289 44 G C -1.226 173.627 174.900 -0.079 0.000 1.416 44 G CA -0.500 44.566 45.100 -0.057 0.000 0.829 44 G HN 1.276 nan 8.290 nan 0.000 0.480 45 A N -0.551 122.220 122.820 -0.082 0.000 2.340 45 A HA 0.683 5.002 4.320 -0.001 0.000 0.331 45 A C 0.992 178.482 177.584 -0.156 0.000 1.140 45 A CA -0.461 51.501 52.037 -0.126 0.000 0.801 45 A CB 1.736 20.647 19.000 -0.149 0.000 1.234 45 A HN 0.989 nan 8.150 nan 0.000 0.469 46 V N 1.416 121.219 119.914 -0.184 0.000 2.379 46 V HA -0.085 4.035 4.120 -0.001 0.000 0.245 46 V C 1.618 177.544 176.094 -0.280 0.000 1.044 46 V CA 2.264 64.456 62.300 -0.181 0.000 1.036 46 V CB -0.645 31.083 31.823 -0.157 0.000 0.664 46 V HN 0.984 nan 8.190 nan 0.000 0.453 47 S N 0.890 116.298 115.700 -0.486 0.000 2.730 47 S HA 0.285 4.754 4.470 -0.001 0.000 0.284 47 S C 0.299 174.593 174.600 -0.509 0.000 1.153 47 S CA 0.020 57.793 58.200 -0.712 0.000 0.995 47 S CB 1.403 63.596 63.200 -1.679 0.000 1.058 47 S HN 0.495 nan 8.310 nan 0.000 0.552 48 D N -1.432 118.713 120.400 -0.424 0.000 2.395 48 D HA 0.100 4.740 4.640 -0.001 0.000 0.213 48 D C 0.686 176.983 176.300 -0.006 0.000 1.110 48 D CA -0.345 53.563 54.000 -0.153 0.000 0.835 48 D CB -0.295 40.474 40.800 -0.052 0.000 0.965 48 D HN 0.559 nan 8.370 nan 0.000 0.505 49 W N 1.460 122.750 121.300 -0.016 0.000 2.374 49 W HA 0.026 4.686 4.660 0.000 0.000 0.288 49 W C 0.748 177.255 176.519 -0.021 0.000 1.218 49 W CA 0.470 57.803 57.345 -0.019 0.000 1.245 49 W CB -0.922 28.517 29.460 -0.035 0.000 1.126 49 W HN 0.149 nan 8.180 nan 0.000 0.545 50 N N -0.440 118.361 118.700 0.168 0.000 2.200 50 N HA 0.049 4.789 4.740 -0.001 0.000 0.224 50 N C -0.114 175.426 175.510 0.050 0.000 1.179 50 N CA 0.023 53.133 53.050 0.101 0.000 0.877 50 N CB 1.169 39.704 38.487 0.080 0.000 1.072 50 N HN -0.237 nan 8.380 nan 0.000 0.519 51 V N 0.972 120.907 119.914 0.035 0.000 2.625 51 V HA 0.031 4.151 4.120 -0.001 0.000 0.305 51 V C 1.550 177.648 176.094 0.007 0.000 1.055 51 V CA 1.609 63.915 62.300 0.009 0.000 1.209 51 V CB 0.209 32.037 31.823 0.007 0.000 0.877 51 V HN 0.687 nan 8.190 nan 0.000 0.489 52 G N 4.562 113.352 108.800 -0.015 0.000 2.217 52 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.246 52 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.246 52 G C 0.283 175.173 174.900 -0.017 0.000 0.990 52 G CA 0.180 45.268 45.100 -0.020 0.000 0.627 52 G HN 0.644 nan 8.290 nan 0.000 0.522 53 R N 1.027 121.525 120.500 -0.003 0.000 2.486 53 R HA 0.600 4.940 4.340 -0.001 0.000 0.286 53 R C 0.843 177.148 176.300 0.008 0.000 0.999 53 R CA 0.167 56.273 56.100 0.010 0.000 0.993 53 R CB 1.197 31.517 30.300 0.033 0.000 1.084 53 R HN 0.415 nan 8.270 nan 0.000 0.487 54 S N 1.995 117.705 115.700 0.016 0.000 2.645 54 S HA 0.353 4.823 4.470 -0.001 0.000 0.266 54 S C -2.240 172.394 174.600 0.056 0.000 1.258 54 S CA -1.312 56.905 58.200 0.027 0.000 0.990 54 S CB 0.690 63.901 63.200 0.020 0.000 0.967 54 S HN 0.299 nan 8.310 nan 0.000 0.556 55 P HA 0.105 nan 4.420 nan 0.000 0.269 55 P C -0.285 177.055 177.300 0.068 0.000 1.217 55 P CA -0.188 62.965 63.100 0.089 0.000 0.783 55 P CB 0.289 32.044 31.700 0.091 0.000 0.898 56 D N 2.363 122.818 120.400 0.092 0.000 2.472 56 D HA -0.045 4.595 4.640 -0.001 0.000 0.237 56 D C -1.439 174.847 176.300 -0.022 0.000 1.141 56 D CA -1.166 52.879 54.000 0.075 0.000 0.875 56 D CB 0.515 41.421 40.800 0.176 0.000 1.192 56 D HN 0.123 nan 8.370 nan 0.000 0.450 57 P HA -0.139 nan 4.420 nan 0.000 0.216 57 P C 1.136 178.319 177.300 -0.195 0.000 1.150 57 P CA 1.478 64.519 63.100 -0.098 0.000 0.843 57 P CB 0.189 31.840 31.700 -0.082 0.000 0.787 58 R N -0.849 119.432 120.500 -0.366 0.000 2.115 58 R HA -0.009 4.331 4.340 -0.001 0.000 0.230 58 R C 2.269 178.180 176.300 -0.649 0.000 1.111 58 R CA 1.344 57.032 56.100 -0.686 0.000 0.976 58 R CB -0.877 28.617 30.300 -1.342 0.000 0.870 58 R HN 0.161 nan 8.270 nan 0.000 0.445 59 A N 0.604 123.188 122.820 -0.392 0.000 1.873 59 A HA -0.088 4.231 4.320 -0.001 0.000 0.215 59 A C 2.313 179.891 177.584 -0.011 0.000 1.186 59 A CA 1.192 53.223 52.037 -0.009 0.000 0.616 59 A CB -0.484 18.606 19.000 0.150 0.000 0.823 59 A HN 0.100 nan 8.150 nan 0.000 0.442 60 V N 0.604 120.492 119.914 -0.043 0.000 2.343 60 V HA -0.229 3.890 4.120 -0.001 0.000 0.247 60 V C 2.790 178.855 176.094 -0.050 0.000 1.051 60 V CA 2.364 64.648 62.300 -0.026 0.000 1.036 60 V CB -0.820 30.988 31.823 -0.026 0.000 0.654 60 V HN 0.615 nan 8.190 nan 0.000 0.451 61 S N -0.990 114.653 115.700 -0.094 0.000 2.383 61 S HA -0.248 4.222 4.470 -0.001 0.000 0.227 61 S C 2.055 176.602 174.600 -0.089 0.000 1.026 61 S CA 1.433 59.575 58.200 -0.097 0.000 0.981 61 S CB -0.842 62.285 63.200 -0.123 0.000 0.818 61 S HN 0.712 nan 8.310 nan 0.000 0.472 62 C N 2.129 121.388 119.300 -0.069 0.000 2.432 62 C HA 0.034 4.494 4.460 -0.001 0.000 0.277 62 C C 2.482 177.460 174.990 -0.019 0.000 1.249 62 C CA 0.555 59.560 59.018 -0.022 0.000 1.725 62 C CB -1.586 26.207 27.740 0.089 0.000 2.028 62 C HN 0.583 nan 8.230 nan 0.000 0.477 63 L N 0.211 121.445 121.223 0.020 0.000 2.017 63 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 63 L C 3.028 179.898 176.870 -0.000 0.000 1.073 63 L CA 1.785 56.649 54.840 0.040 0.000 0.745 63 L CB -0.697 41.402 42.059 0.066 0.000 0.894 63 L HN 0.311 nan 8.230 nan 0.000 0.432 64 R N 0.481 120.964 120.500 -0.029 0.000 2.120 64 R HA -0.150 4.189 4.340 -0.001 0.000 0.234 64 R C 1.760 178.005 176.300 -0.092 0.000 1.123 64 R CA 1.496 57.570 56.100 -0.044 0.000 0.975 64 R CB -0.303 29.970 30.300 -0.045 0.000 0.866 64 R HN 0.519 nan 8.270 nan 0.000 0.446 65 N N -0.668 117.934 118.700 -0.164 0.000 2.461 65 N HA -0.104 4.636 4.740 -0.001 0.000 0.188 65 N C 0.337 175.577 175.510 -0.450 0.000 1.134 65 N CA 0.897 53.786 53.050 -0.268 0.000 0.878 65 N CB 0.084 38.400 38.487 -0.285 0.000 0.972 65 N HN 0.271 nan 8.380 nan 0.000 0.456 66 H N -0.866 118.085 119.070 -0.197 0.000 2.528 66 H HA 0.317 4.873 4.556 -0.001 0.000 0.282 66 H C 0.874 176.155 175.328 -0.077 0.000 1.097 66 H CA 0.326 56.261 56.048 -0.189 0.000 1.121 66 H CB 0.430 29.959 29.762 -0.388 0.000 1.590 66 H HN 0.432 nan 8.280 nan 0.000 0.553 67 G N 1.502 110.305 108.800 0.005 0.000 2.162 67 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.260 67 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.260 67 G C 0.254 175.172 174.900 0.029 0.000 0.976 67 G CA 0.223 45.331 45.100 0.013 0.000 0.655 67 G HN 0.341 nan 8.290 nan 0.000 0.533 68 I N 0.514 121.112 120.570 0.045 0.000 2.577 68 I HA 0.443 4.613 4.170 -0.001 0.000 0.305 68 I C 0.100 176.238 176.117 0.034 0.000 0.986 68 I CA -0.932 60.398 61.300 0.050 0.000 1.189 68 I CB 1.566 39.620 38.000 0.090 0.000 1.355 68 I HN 0.040 nan 8.210 nan 0.000 0.476 69 N N 1.709 120.428 118.700 0.032 0.000 2.405 69 N HA 0.513 5.253 4.740 -0.001 0.000 0.285 69 N C -1.300 174.232 175.510 0.037 0.000 1.262 69 N CA -0.398 52.669 53.050 0.028 0.000 0.773 69 N CB 2.693 41.192 38.487 0.021 0.000 1.490 69 N HN 0.494 nan 8.380 nan 0.000 0.486 70 T N -1.097 113.482 114.554 0.042 0.000 2.923 70 T HA 0.622 4.972 4.350 -0.001 0.000 0.311 70 T C -1.216 173.525 174.700 0.067 0.000 1.183 70 T CA -0.320 61.816 62.100 0.060 0.000 1.020 70 T CB 1.281 70.189 68.868 0.066 0.000 1.165 70 T HN 0.465 nan 8.240 nan 0.000 0.482 71 A N 2.684 125.554 122.820 0.084 0.000 2.701 71 A HA 0.395 4.715 4.320 -0.001 0.000 0.297 71 A C -0.005 177.632 177.584 0.088 0.000 1.197 71 A CA -0.148 51.930 52.037 0.069 0.000 0.963 71 A CB -0.653 18.379 19.000 0.053 0.000 1.175 71 A HN 0.890 nan 8.150 nan 0.000 0.531 72 H N 1.303 120.389 119.070 0.027 0.000 2.582 72 H HA 0.493 5.049 4.556 -0.001 0.000 0.345 72 H C -0.257 175.085 175.328 0.024 0.000 1.104 72 H CA 0.512 56.577 56.048 0.029 0.000 1.390 72 H CB 0.651 30.429 29.762 0.028 0.000 1.461 72 H HN 0.026 nan 8.280 nan 0.000 0.551 73 K N 2.884 122.973 120.400 -0.517 0.000 2.259 73 K HA 0.485 4.805 4.320 -0.001 0.000 0.252 73 K C -0.649 175.649 176.600 -0.503 0.000 0.936 73 K CA -0.912 55.188 56.287 -0.313 0.000 0.810 73 K CB 2.078 34.469 32.500 -0.182 0.000 1.143 73 K HN 0.754 nan 8.250 nan 0.000 0.427 74 A N 3.117 125.839 122.820 -0.164 0.000 2.511 74 A HA 0.243 4.563 4.320 -0.001 0.000 0.242 74 A C 0.265 177.822 177.584 -0.045 0.000 1.069 74 A CA 0.148 52.171 52.037 -0.023 0.000 0.763 74 A CB -0.083 18.937 19.000 0.034 0.000 1.001 74 A HN 0.806 nan 8.150 nan 0.000 0.498 75 R N 1.463 121.974 120.500 0.019 0.000 2.836 75 R HA 0.649 4.988 4.340 -0.001 0.000 0.269 75 R C -0.647 175.649 176.300 -0.006 0.000 1.010 75 R CA -0.866 55.233 56.100 -0.001 0.000 0.930 75 R CB 1.103 31.409 30.300 0.009 0.000 1.218 75 R HN 0.702 nan 8.270 nan 0.000 0.473 76 Q N 1.396 121.179 119.800 -0.028 0.000 2.222 76 Q HA 0.357 4.697 4.340 -0.001 0.000 0.252 76 Q C -0.718 175.250 176.000 -0.054 0.000 0.926 76 Q CA -0.984 54.785 55.803 -0.056 0.000 0.899 76 Q CB 1.952 30.652 28.738 -0.063 0.000 1.250 76 Q HN 0.509 nan 8.270 nan 0.000 0.441 77 V N 2.923 122.787 119.914 -0.083 0.000 2.843 77 V HA 0.176 4.296 4.120 -0.001 0.000 0.305 77 V C 0.550 176.615 176.094 -0.049 0.000 1.065 77 V CA 0.466 62.697 62.300 -0.114 0.000 1.116 77 V CB 0.957 32.680 31.823 -0.166 0.000 0.968 77 V HN 1.031 nan 8.190 nan 0.000 0.487 78 T N 1.328 115.856 114.554 -0.044 0.000 2.864 78 T HA 0.507 4.857 4.350 -0.001 0.000 0.289 78 T C 0.639 175.408 174.700 0.116 0.000 1.082 78 T CA -0.935 61.191 62.100 0.044 0.000 1.009 78 T CB 1.683 70.574 68.868 0.038 0.000 1.234 78 T HN 0.362 nan 8.240 nan 0.000 0.526 79 K N 0.663 121.175 120.400 0.187 0.000 2.063 79 K HA -0.049 4.271 4.320 -0.001 0.000 0.208 79 K C 1.985 178.734 176.600 0.248 0.000 1.048 79 K CA 1.622 58.079 56.287 0.282 0.000 0.928 79 K CB -0.635 31.954 32.500 0.149 0.000 0.713 79 K HN 0.643 nan 8.250 nan 0.000 0.442 80 E N 1.062 121.338 120.200 0.126 0.000 2.160 80 E HA -0.166 4.184 4.350 -0.001 0.000 0.195 80 E C 1.478 178.130 176.600 0.086 0.000 0.991 80 E CA 1.305 57.759 56.400 0.091 0.000 0.810 80 E CB -0.314 29.420 29.700 0.058 0.000 0.742 80 E HN 0.274 nan 8.360 nan 0.000 0.466 81 D N -0.492 119.929 120.400 0.035 0.000 2.218 81 D HA -0.140 4.500 4.640 -0.001 0.000 0.204 81 D C 1.226 177.472 176.300 -0.089 0.000 0.976 81 D CA 0.774 54.785 54.000 0.019 0.000 0.853 81 D CB -0.158 40.504 40.800 -0.230 0.000 0.939 81 D HN 0.251 nan 8.370 nan 0.000 0.481 82 F N -0.060 119.945 119.950 0.092 0.000 2.661 82 F HA -0.030 4.497 4.527 -0.001 0.000 0.298 82 F C 2.252 178.077 175.800 0.042 0.000 1.137 82 F CA 0.210 58.242 58.000 0.053 0.000 1.454 82 F CB -0.000 39.010 39.000 0.017 0.000 1.103 82 F HN -0.159 nan 8.300 nan 0.000 0.577 83 V N -1.038 118.977 119.914 0.169 0.000 3.085 83 V HA -0.091 4.029 4.120 -0.001 0.000 0.245 83 V C 2.215 178.322 176.094 0.022 0.000 1.114 83 V CA 1.784 64.135 62.300 0.086 0.000 1.108 83 V CB -0.204 31.658 31.823 0.065 0.000 0.798 83 V HN 0.441 nan 8.190 nan 0.000 0.471 84 T N -2.798 111.756 114.554 -0.000 0.000 3.044 84 T HA 0.187 4.536 4.350 -0.001 0.000 0.255 84 T C 0.416 174.969 174.700 -0.245 0.000 1.073 84 T CA 0.168 62.181 62.100 -0.145 0.000 1.125 84 T CB -0.224 68.514 68.868 -0.216 0.000 0.908 84 T HN 0.126 nan 8.240 nan 0.000 0.480 85 F N 2.403 122.314 119.950 -0.064 0.000 2.385 85 F HA 0.417 4.943 4.527 -0.001 0.000 0.336 85 F C 1.173 176.918 175.800 -0.092 0.000 1.100 85 F CA -1.065 56.896 58.000 -0.065 0.000 1.116 85 F CB 1.265 40.207 39.000 -0.097 0.000 1.166 85 F HN -0.067 nan 8.300 nan 0.000 0.511 86 D N 1.387 121.839 120.400 0.086 0.000 2.162 86 D HA -0.113 4.527 4.640 -0.001 0.000 0.203 86 D C -0.380 175.663 176.300 -0.428 0.000 0.967 86 D CA 1.630 55.527 54.000 -0.172 0.000 0.840 86 D CB 0.097 40.786 40.800 -0.184 0.000 0.972 86 D HN 0.321 nan 8.370 nan 0.000 0.482 87 Y N -0.367 120.014 120.300 0.135 0.000 2.425 87 Y HA 0.479 5.029 4.550 -0.001 0.000 0.344 87 Y C -0.071 175.743 175.900 -0.144 0.000 0.969 87 Y CA -0.727 57.391 58.100 0.029 0.000 1.052 87 Y CB 2.120 40.609 38.460 0.049 0.000 1.215 87 Y HN -0.310 nan 8.280 nan 0.000 0.451 88 I N 4.922 125.458 120.570 -0.057 0.000 2.410 88 I HA 0.350 4.519 4.170 -0.001 0.000 0.286 88 I C -1.122 174.873 176.117 -0.204 0.000 1.009 88 I CA -0.525 60.638 61.300 -0.228 0.000 1.111 88 I CB 1.252 39.130 38.000 -0.203 0.000 1.262 88 I HN 0.402 nan 8.210 nan 0.000 0.443 89 L N 6.698 127.700 121.223 -0.368 0.000 2.280 89 L HA 0.532 4.871 4.340 -0.001 0.000 0.287 89 L C -0.036 176.732 176.870 -0.169 0.000 1.023 89 L CA -0.597 54.062 54.840 -0.302 0.000 0.819 89 L CB 1.293 43.007 42.059 -0.575 0.000 1.212 89 L HN 0.725 nan 8.230 nan 0.000 0.420 90 C N 1.813 121.063 119.300 -0.084 0.000 2.710 90 C HA 0.590 5.049 4.460 -0.001 0.000 0.367 90 C C 1.218 176.192 174.990 -0.027 0.000 1.315 90 C CA -0.855 58.132 59.018 -0.052 0.000 1.764 90 C CB 1.718 29.431 27.740 -0.045 0.000 2.182 90 C HN 0.801 nan 8.230 nan 0.000 0.491 91 M N 1.440 121.025 119.600 -0.025 0.000 2.545 91 M HA 0.224 4.703 4.480 -0.001 0.000 0.264 91 M C 0.086 176.377 176.300 -0.015 0.000 1.155 91 M CA 0.909 56.197 55.300 -0.021 0.000 1.162 91 M CB -1.207 31.376 32.600 -0.028 0.000 1.330 91 M HN 1.009 nan 8.290 nan 0.000 0.479 92 D N -0.909 119.484 120.400 -0.012 0.000 2.664 92 D HA 0.119 4.759 4.640 -0.001 0.000 0.292 92 D C 0.508 176.806 176.300 -0.002 0.000 1.214 92 D CA -0.394 53.603 54.000 -0.005 0.000 0.932 92 D CB 0.602 41.402 40.800 0.000 0.000 1.420 92 D HN -0.079 nan 8.370 nan 0.000 0.471 93 E N 0.221 120.422 120.200 0.002 0.000 2.208 93 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 93 E C 1.296 177.900 176.600 0.006 0.000 0.988 93 E CA 1.669 58.070 56.400 0.003 0.000 0.828 93 E CB -0.769 28.933 29.700 0.003 0.000 0.763 93 E HN 0.415 nan 8.360 nan 0.000 0.478 94 S N 1.030 116.736 115.700 0.010 0.000 2.406 94 S HA -0.087 4.383 4.470 -0.001 0.000 0.228 94 S C 1.761 176.364 174.600 0.004 0.000 1.020 94 S CA 0.976 59.183 58.200 0.012 0.000 0.965 94 S CB -0.671 62.543 63.200 0.024 0.000 0.798 94 S HN 0.367 nan 8.310 nan 0.000 0.488 95 N N 1.629 120.327 118.700 -0.003 0.000 2.120 95 N HA 0.037 4.777 4.740 -0.001 0.000 0.188 95 N C 1.837 177.347 175.510 -0.001 0.000 1.024 95 N CA 1.084 54.126 53.050 -0.013 0.000 0.852 95 N CB -0.272 38.201 38.487 -0.023 0.000 1.003 95 N HN 0.209 nan 8.380 nan 0.000 0.424 96 L N 1.492 122.717 121.223 0.002 0.000 2.046 96 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 96 L C 2.398 179.274 176.870 0.011 0.000 1.077 96 L CA 1.427 56.272 54.840 0.009 0.000 0.747 96 L CB -0.266 41.796 42.059 0.005 0.000 0.896 96 L HN 0.236 nan 8.230 nan 0.000 0.432 97 R N -0.195 120.308 120.500 0.005 0.000 2.080 97 R HA -0.194 4.146 4.340 -0.001 0.000 0.236 97 R C 1.849 178.149 176.300 -0.001 0.000 1.137 97 R CA 1.950 58.050 56.100 0.001 0.000 0.943 97 R CB -0.266 30.035 30.300 0.002 0.000 0.846 97 R HN 0.440 nan 8.270 nan 0.000 0.431 98 D N 0.508 120.909 120.400 0.003 0.000 2.144 98 D HA -0.128 4.512 4.640 -0.001 0.000 0.199 98 D C 1.987 178.300 176.300 0.022 0.000 0.984 98 D CA 0.990 54.992 54.000 0.003 0.000 0.834 98 D CB -0.144 40.652 40.800 -0.006 0.000 0.955 98 D HN 0.192 nan 8.370 nan 0.000 0.465 99 L N 0.398 121.654 121.223 0.054 0.000 2.093 99 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 99 L C 1.987 178.879 176.870 0.037 0.000 1.085 99 L CA 0.906 55.835 54.840 0.148 0.000 0.755 99 L CB -0.382 41.786 42.059 0.183 0.000 0.904 99 L HN 0.003 nan 8.230 nan 0.000 0.435 100 N N -0.403 118.293 118.700 -0.006 0.000 2.120 100 N HA -0.222 4.518 4.740 -0.001 0.000 0.188 100 N C 1.992 177.434 175.510 -0.114 0.000 1.024 100 N CA 0.980 53.991 53.050 -0.065 0.000 0.852 100 N CB -0.094 38.373 38.487 -0.035 0.000 1.003 100 N HN 0.197 nan 8.380 nan 0.000 0.424 101 R N 1.773 122.226 120.500 -0.079 0.000 2.080 101 R HA -0.154 4.186 4.340 -0.001 0.000 0.236 101 R C 1.977 178.198 176.300 -0.132 0.000 1.137 101 R CA 1.535 57.586 56.100 -0.081 0.000 0.943 101 R CB -0.154 30.119 30.300 -0.045 0.000 0.846 101 R HN 0.143 nan 8.270 nan 0.000 0.431 102 K N 0.273 120.589 120.400 -0.139 0.000 2.063 102 K HA -0.116 4.203 4.320 -0.001 0.000 0.208 102 K C 2.054 178.332 176.600 -0.538 0.000 1.048 102 K CA 1.901 58.071 56.287 -0.196 0.000 0.928 102 K CB -0.064 32.429 32.500 -0.011 0.000 0.713 102 K HN 0.351 nan 8.250 nan 0.000 0.442 103 S N 0.579 115.792 115.700 -0.811 0.000 2.447 103 S HA -0.065 4.404 4.470 -0.001 0.000 0.233 103 S C 1.465 175.787 174.600 -0.464 0.000 1.006 103 S CA 0.876 58.456 58.200 -1.033 0.000 0.957 103 S CB -0.297 62.424 63.200 -0.798 0.000 0.773 103 S HN 0.276 nan 8.310 nan 0.000 0.507 104 N N 1.953 120.478 118.700 -0.292 0.000 2.364 104 N HA -0.026 4.714 4.740 -0.001 0.000 0.183 104 N C 1.253 176.677 175.510 -0.144 0.000 1.022 104 N CA 0.880 53.828 53.050 -0.171 0.000 0.883 104 N CB -0.329 38.088 38.487 -0.117 0.000 0.965 104 N HN 0.511 nan 8.380 nan 0.000 0.438 105 Q N -0.157 119.543 119.800 -0.166 0.000 2.444 105 Q HA 0.131 4.471 4.340 -0.001 0.000 0.206 105 Q C 1.485 177.428 176.000 -0.094 0.000 0.948 105 Q CA 0.126 55.864 55.803 -0.108 0.000 0.946 105 Q CB 0.241 28.927 28.738 -0.086 0.000 1.027 105 Q HN 0.231 nan 8.270 nan 0.000 0.513 106 V N -0.462 119.377 119.914 -0.125 0.000 2.908 106 V HA 0.047 4.167 4.120 -0.001 0.000 0.240 106 V C -0.109 175.961 176.094 -0.041 0.000 1.117 106 V CA -0.043 62.218 62.300 -0.066 0.000 1.133 106 V CB 0.073 31.853 31.823 -0.072 0.000 0.857 106 V HN 0.216 nan 8.190 nan 0.000 0.478 107 K N 1.492 121.858 120.400 -0.056 0.000 6.999 107 K HA -0.230 4.090 4.320 -0.001 0.000 0.712 107 K C 0.214 176.804 176.600 -0.017 0.000 2.465 107 K CA 0.920 57.186 56.287 -0.035 0.000 1.780 107 K CB -1.186 31.297 32.500 -0.028 0.000 1.897 107 K HN 0.524 nan 8.250 nan 0.000 0.299 108 N N -0.641 118.050 118.700 -0.014 0.000 2.780 108 N HA -0.231 4.508 4.740 -0.001 0.000 0.247 108 N C -0.286 175.231 175.510 0.013 0.000 1.076 108 N CA 1.084 54.133 53.050 -0.003 0.000 0.688 108 N CB -0.986 37.500 38.487 -0.002 0.000 0.957 108 N HN 0.670 nan 8.380 nan 0.000 0.551 109 C N 0.500 119.807 119.300 0.013 0.000 2.632 109 C HA 0.279 4.739 4.460 -0.001 0.000 0.415 109 C C 1.961 176.980 174.990 0.048 0.000 1.332 109 C CA -0.017 59.033 59.018 0.053 0.000 1.874 109 C CB 0.221 27.969 27.740 0.013 0.000 2.596 109 C HN 0.504 nan 8.230 nan 0.000 0.590 110 R N 3.106 123.644 120.500 0.063 0.000 2.156 110 R HA 0.256 4.596 4.340 -0.001 0.000 0.207 110 R C 1.111 177.414 176.300 0.005 0.000 1.040 110 R CA 0.764 56.876 56.100 0.020 0.000 1.013 110 R CB -0.055 30.247 30.300 0.004 0.000 0.931 110 R HN 0.845 nan 8.270 nan 0.000 0.465 111 A N 1.484 124.339 122.820 0.058 0.000 2.440 111 A HA 0.183 4.502 4.320 -0.001 0.000 0.251 111 A C -0.614 176.979 177.584 0.015 0.000 1.089 111 A CA -0.029 52.025 52.037 0.028 0.000 0.779 111 A CB 0.245 19.304 19.000 0.099 0.000 1.022 111 A HN 0.058 nan 8.150 nan 0.000 0.492 112 K N 1.750 122.110 120.400 -0.067 0.000 2.297 112 K HA 0.464 4.784 4.320 -0.001 0.000 0.286 112 K C -0.786 175.855 176.600 0.068 0.000 1.053 112 K CA 0.498 56.790 56.287 0.007 0.000 0.940 112 K CB 0.851 33.364 32.500 0.020 0.000 1.019 112 K HN 0.577 nan 8.250 nan 0.000 0.475 113 I N 3.234 123.854 120.570 0.082 0.000 2.339 113 I HA 0.263 4.433 4.170 -0.001 0.000 0.290 113 I C -0.164 175.995 176.117 0.070 0.000 0.994 113 I CA -0.347 60.998 61.300 0.075 0.000 1.191 113 I CB 1.199 39.257 38.000 0.096 0.000 1.343 113 I HN 0.572 nan 8.210 nan 0.000 0.458 114 E N 5.581 125.816 120.200 0.059 0.000 2.433 114 E HA 0.494 4.843 4.350 -0.001 0.000 0.278 114 E C -1.335 175.284 176.600 0.031 0.000 0.976 114 E CA -1.017 55.423 56.400 0.066 0.000 0.793 114 E CB 2.472 32.257 29.700 0.142 0.000 1.311 114 E HN 0.371 nan 8.360 nan 0.000 0.460 115 L N 2.356 123.593 121.223 0.023 0.000 2.410 115 L HA 0.116 4.456 4.340 -0.001 0.000 0.273 115 L C 1.459 178.356 176.870 0.045 0.000 1.152 115 L CA 0.002 54.849 54.840 0.012 0.000 0.855 115 L CB 0.414 42.473 42.059 -0.001 0.000 1.129 115 L HN 0.572 nan 8.230 nan 0.000 0.463 116 L N 2.942 124.180 121.223 0.025 0.000 2.046 116 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 116 L C 2.219 179.161 176.870 0.120 0.000 1.077 116 L CA 1.791 56.662 54.840 0.051 0.000 0.747 116 L CB -0.336 41.727 42.059 0.007 0.000 0.896 116 L HN 0.969 nan 8.230 nan 0.000 0.432 117 G N -1.307 107.524 108.800 0.051 0.000 2.516 117 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.221 117 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.221 117 G C 1.546 176.457 174.900 0.019 0.000 1.107 117 G CA 0.921 46.042 45.100 0.035 0.000 0.747 117 G HN 0.455 nan 8.290 nan 0.000 0.567 118 S N -0.300 115.388 115.700 -0.021 0.000 2.440 118 S HA -0.127 4.343 4.470 -0.001 0.000 0.240 118 S C 1.608 176.046 174.600 -0.270 0.000 1.014 118 S CA 0.972 59.065 58.200 -0.179 0.000 0.980 118 S CB -0.327 62.663 63.200 -0.350 0.000 0.775 118 S HN 0.619 nan 8.310 nan 0.000 0.499 119 Y N 0.798 121.115 120.300 0.028 0.000 2.457 119 Y HA 0.265 4.815 4.550 -0.001 0.000 0.263 119 Y C 0.656 176.575 175.900 0.032 0.000 1.164 119 Y CA -0.887 57.245 58.100 0.052 0.000 1.274 119 Y CB 0.083 38.605 38.460 0.102 0.000 1.097 119 Y HN 0.064 nan 8.280 nan 0.000 0.523 120 D N 1.361 121.835 120.400 0.122 0.000 2.401 120 D HA 0.015 4.655 4.640 -0.001 0.000 0.254 120 D C -1.798 174.531 176.300 0.048 0.000 1.192 120 D CA -1.864 52.179 54.000 0.072 0.000 0.885 120 D CB 1.413 42.235 40.800 0.035 0.000 1.147 120 D HN 0.056 nan 8.370 nan 0.000 0.478 121 P HA -0.111 nan 4.420 nan 0.000 0.218 121 P C 0.740 178.052 177.300 0.019 0.000 1.149 121 P CA 0.903 64.022 63.100 0.033 0.000 0.817 121 P CB 0.269 31.989 31.700 0.033 0.000 0.785 122 Q N -0.797 119.012 119.800 0.016 0.000 2.373 122 Q HA 0.067 4.407 4.340 -0.001 0.000 0.206 122 Q C 0.390 176.394 176.000 0.006 0.000 0.942 122 Q CA 0.223 56.032 55.803 0.010 0.000 0.953 122 Q CB -0.231 28.512 28.738 0.008 0.000 1.022 122 Q HN 0.095 nan 8.270 nan 0.000 0.502 123 K N -0.028 120.376 120.400 0.006 0.000 3.048 123 K HA -0.222 4.098 4.320 -0.001 0.000 0.274 123 K C -0.489 176.110 176.600 -0.003 0.000 1.098 123 K CA 0.617 56.903 56.287 -0.002 0.000 0.807 123 K CB -1.751 30.746 32.500 -0.004 0.000 1.217 123 K HN 0.387 nan 8.250 nan 0.000 0.477 124 Q N 0.440 120.240 119.800 0.000 0.000 2.452 124 Q HA 0.123 4.463 4.340 -0.001 0.000 0.230 124 Q C 1.060 177.057 176.000 -0.004 0.000 1.180 124 Q CA -0.345 55.457 55.803 -0.002 0.000 0.914 124 Q CB 0.455 29.191 28.738 -0.002 0.000 1.408 124 Q HN 0.132 nan 8.270 nan 0.000 0.520 125 L N 2.624 123.843 121.223 -0.007 0.000 2.131 125 L HA -0.057 4.283 4.340 -0.001 0.000 0.210 125 L C 0.360 177.226 176.870 -0.007 0.000 1.092 125 L CA 1.445 56.279 54.840 -0.009 0.000 0.759 125 L CB 0.336 42.387 42.059 -0.014 0.000 0.903 125 L HN 0.540 nan 8.230 nan 0.000 0.435 126 I N 0.166 120.731 120.570 -0.007 0.000 2.377 126 I HA 0.215 4.385 4.170 -0.001 0.000 0.293 126 I C -0.116 175.993 176.117 -0.012 0.000 0.987 126 I CA -0.596 60.700 61.300 -0.008 0.000 1.185 126 I CB 1.368 39.366 38.000 -0.004 0.000 1.341 126 I HN -0.132 nan 8.210 nan 0.000 0.455 127 I N 5.868 126.428 120.570 -0.018 0.000 2.307 127 I HA 0.210 4.380 4.170 -0.001 0.000 0.289 127 I C 0.577 176.676 176.117 -0.031 0.000 1.021 127 I CA -0.489 60.793 61.300 -0.030 0.000 1.224 127 I CB 0.623 38.601 38.000 -0.038 0.000 1.376 127 I HN 0.467 nan 8.210 nan 0.000 0.470 128 E N 4.409 124.590 120.200 -0.032 0.000 2.343 128 E HA 0.071 4.421 4.350 -0.001 0.000 0.269 128 E C -0.555 176.018 176.600 -0.044 0.000 1.047 128 E CA -0.669 55.717 56.400 -0.023 0.000 0.874 128 E CB 1.184 30.875 29.700 -0.014 0.000 1.033 128 E HN 0.387 nan 8.360 nan 0.000 0.409 129 D N 3.369 123.761 120.400 -0.014 0.000 2.412 129 D HA -0.005 4.634 4.640 -0.001 0.000 0.257 129 D C -1.469 174.801 176.300 -0.049 0.000 1.217 129 D CA -1.408 52.583 54.000 -0.015 0.000 0.897 129 D CB 0.794 41.631 40.800 0.062 0.000 1.132 129 D HN 0.191 nan 8.370 nan 0.000 0.493 130 P HA -0.039 nan 4.420 nan 0.000 0.262 130 P C 1.080 178.253 177.300 -0.212 0.000 1.304 130 P CA -0.105 62.773 63.100 -0.369 0.000 0.859 130 P CB 0.072 31.234 31.700 -0.896 0.000 1.310 131 Y N 1.123 121.314 120.300 -0.181 0.000 2.165 131 Y HA -0.213 4.336 4.550 -0.001 0.000 0.286 131 Y C 1.144 176.941 175.900 -0.173 0.000 1.155 131 Y CA 1.644 59.654 58.100 -0.150 0.000 1.164 131 Y CB -0.783 37.486 38.460 -0.317 0.000 0.978 131 Y HN -0.133 nan 8.280 nan 0.000 0.513 132 Y N 0.109 120.413 120.300 0.006 0.000 2.495 132 Y HA 0.314 4.863 4.550 -0.001 0.000 0.293 132 Y C 1.276 177.163 175.900 -0.021 0.000 1.186 132 Y CA -0.137 57.914 58.100 -0.082 0.000 1.266 132 Y CB -0.288 38.164 38.460 -0.013 0.000 1.101 132 Y HN 0.063 nan 8.280 nan 0.000 0.517 133 G N 0.204 109.076 108.800 0.119 0.000 2.940 133 G HA2 0.375 4.335 3.960 -0.001 0.000 0.164 133 G HA3 0.375 4.335 3.960 -0.001 0.000 0.164 133 G C -0.542 174.453 174.900 0.158 0.000 1.326 133 G CA -0.664 44.501 45.100 0.109 0.000 1.020 133 G HN 0.289 nan 8.290 nan 0.000 0.586 134 N N -1.844 116.963 118.700 0.179 0.000 3.038 134 N HA 0.262 5.002 4.740 -0.001 0.000 0.307 134 N C 0.133 175.832 175.510 0.314 0.000 1.441 134 N CA -0.622 52.545 53.050 0.194 0.000 0.772 134 N CB 0.719 39.268 38.487 0.104 0.000 1.651 134 N HN 0.229 nan 8.380 nan 0.000 0.593 135 D N -0.195 120.324 120.400 0.199 0.000 2.133 135 D HA -0.180 4.459 4.640 -0.001 0.000 0.195 135 D C 1.640 178.074 176.300 0.224 0.000 0.997 135 D CA 2.027 56.141 54.000 0.190 0.000 0.840 135 D CB -0.408 40.422 40.800 0.049 0.000 0.947 135 D HN 0.680 nan 8.370 nan 0.000 0.452 136 A N 1.530 124.439 122.820 0.148 0.000 1.940 136 A HA -0.207 4.112 4.320 -0.001 0.000 0.219 136 A C 1.828 179.487 177.584 0.125 0.000 1.176 136 A CA 1.650 53.757 52.037 0.117 0.000 0.631 136 A CB -0.290 18.757 19.000 0.077 0.000 0.814 136 A HN 0.095 nan 8.150 nan 0.000 0.446 137 D N -0.983 119.491 120.400 0.123 0.000 2.144 137 D HA -0.102 4.537 4.640 -0.001 0.000 0.200 137 D C 1.551 177.834 176.300 -0.028 0.000 0.978 137 D CA 1.034 55.048 54.000 0.024 0.000 0.833 137 D CB -0.351 40.420 40.800 -0.049 0.000 0.961 137 D HN 0.521 nan 8.370 nan 0.000 0.470 138 F N 1.179 121.164 119.950 0.058 0.000 2.186 138 F HA -0.110 4.416 4.527 -0.000 0.000 0.299 138 F C 2.498 178.361 175.800 0.106 0.000 1.090 138 F CA 0.822 58.865 58.000 0.071 0.000 1.307 138 F CB -0.151 38.883 39.000 0.058 0.000 1.019 138 F HN -0.131 nan 8.300 nan 0.000 0.489 139 E N 0.210 120.577 120.200 0.277 0.000 2.072 139 E HA -0.148 4.201 4.350 -0.001 0.000 0.191 139 E C 2.039 178.760 176.600 0.203 0.000 0.985 139 E CA 2.008 58.554 56.400 0.243 0.000 0.801 139 E CB -0.565 29.245 29.700 0.183 0.000 0.750 139 E HN 0.232 nan 8.360 nan 0.000 0.452 140 T N -0.095 114.532 114.554 0.122 0.000 2.720 140 T HA -0.139 4.210 4.350 -0.001 0.000 0.268 140 T C 1.894 176.619 174.700 0.042 0.000 1.037 140 T CA 1.415 63.556 62.100 0.068 0.000 1.144 140 T CB -0.397 68.490 68.868 0.032 0.000 0.864 140 T HN 0.016 nan 8.240 nan 0.000 0.444 141 V N 0.506 120.438 119.914 0.029 0.000 2.343 141 V HA -0.170 3.950 4.120 -0.001 0.000 0.247 141 V C 2.011 178.104 176.094 -0.002 0.000 1.051 141 V CA 1.601 63.895 62.300 -0.011 0.000 1.036 141 V CB -0.724 31.067 31.823 -0.054 0.000 0.654 141 V HN 0.515 nan 8.190 nan 0.000 0.451 142 Y N 0.998 121.285 120.300 -0.022 0.000 2.097 142 Y HA -0.296 4.253 4.550 -0.000 0.000 0.282 142 Y C 2.739 178.577 175.900 -0.103 0.000 1.152 142 Y CA 2.070 60.130 58.100 -0.067 0.000 1.136 142 Y CB -0.277 38.147 38.460 -0.061 0.000 0.975 142 Y HN 0.203 nan 8.280 nan 0.000 0.498 143 Q N 0.464 120.220 119.800 -0.074 0.000 2.096 143 Q HA -0.247 4.093 4.340 -0.001 0.000 0.204 143 Q C 2.225 178.131 176.000 -0.155 0.000 0.982 143 Q CA 2.167 57.903 55.803 -0.113 0.000 0.850 143 Q CB -0.567 28.195 28.738 0.039 0.000 0.901 143 Q HN 0.702 nan 8.270 nan 0.000 0.422 144 Q N -0.577 119.161 119.800 -0.104 0.000 2.084 144 Q HA -0.129 4.211 4.340 -0.001 0.000 0.202 144 Q C 2.417 178.334 176.000 -0.138 0.000 0.978 144 Q CA 1.441 57.190 55.803 -0.090 0.000 0.844 144 Q CB -0.191 28.512 28.738 -0.058 0.000 0.898 144 Q HN 0.377 nan 8.270 nan 0.000 0.426 145 C N -0.138 119.034 119.300 -0.213 0.000 2.429 145 C HA -0.103 4.356 4.460 -0.001 0.000 0.277 145 C C 2.704 177.528 174.990 -0.278 0.000 1.262 145 C CA 0.414 59.280 59.018 -0.253 0.000 1.733 145 C CB -0.821 26.730 27.740 -0.314 0.000 2.010 145 C HN 0.349 nan 8.230 nan 0.000 0.483 146 V N 0.911 120.585 119.914 -0.400 0.000 2.255 146 V HA -0.258 3.861 4.120 -0.001 0.000 0.247 146 V C 2.615 178.621 176.094 -0.146 0.000 1.051 146 V CA 1.990 64.104 62.300 -0.310 0.000 1.018 146 V CB -0.660 30.925 31.823 -0.397 0.000 0.641 146 V HN 0.511 nan 8.190 nan 0.000 0.445 147 R N -0.818 119.614 120.500 -0.114 0.000 2.073 147 R HA -0.177 4.162 4.340 -0.001 0.000 0.234 147 R C 2.361 178.665 176.300 0.006 0.000 1.134 147 R CA 1.951 58.027 56.100 -0.040 0.000 0.952 147 R CB -0.837 29.448 30.300 -0.025 0.000 0.850 147 R HN 0.493 nan 8.270 nan 0.000 0.433 148 C N -0.253 119.050 119.300 0.005 0.000 2.446 148 C HA -0.098 4.362 4.460 -0.001 0.000 0.277 148 C C 2.960 177.990 174.990 0.066 0.000 1.275 148 C CA 0.088 59.148 59.018 0.069 0.000 1.727 148 C CB -0.813 26.956 27.740 0.048 0.000 2.010 148 C HN 0.620 nan 8.230 nan 0.000 0.486 149 C N 0.477 119.795 119.300 0.031 0.000 2.425 149 C HA -0.087 4.373 4.460 -0.001 0.000 0.277 149 C C 2.886 177.970 174.990 0.155 0.000 1.280 149 C CA 0.793 59.898 59.018 0.146 0.000 1.744 149 C CB -1.331 26.499 27.740 0.150 0.000 1.989 149 C HN 0.586 nan 8.230 nan 0.000 0.491 150 R N 1.099 121.630 120.500 0.052 0.000 2.073 150 R HA -0.122 4.217 4.340 -0.001 0.000 0.234 150 R C 2.398 178.721 176.300 0.037 0.000 1.134 150 R CA 1.751 57.864 56.100 0.022 0.000 0.952 150 R CB -0.542 29.757 30.300 -0.002 0.000 0.850 150 R HN 0.547 nan 8.270 nan 0.000 0.433 151 A N 0.702 123.564 122.820 0.070 0.000 1.930 151 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 151 A C 1.941 179.573 177.584 0.079 0.000 1.175 151 A CA 0.890 52.988 52.037 0.101 0.000 0.627 151 A CB -0.568 18.534 19.000 0.170 0.000 0.815 151 A HN 0.360 nan 8.150 nan 0.000 0.443 152 F N 0.363 120.192 119.950 -0.200 0.000 2.095 152 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 152 F C 1.806 177.447 175.800 -0.264 0.000 1.104 152 F CA 1.789 59.443 58.000 -0.577 0.000 1.232 152 F CB -0.383 38.149 39.000 -0.780 0.000 0.987 152 F HN 0.201 nan 8.300 nan 0.000 0.475 153 L N 0.746 121.853 121.223 -0.194 0.000 2.083 153 L HA -0.169 4.171 4.340 -0.001 0.000 0.209 153 L C 2.422 179.191 176.870 -0.167 0.000 1.083 153 L CA 1.968 56.689 54.840 -0.199 0.000 0.752 153 L CB -1.097 40.921 42.059 -0.067 0.000 0.899 153 L HN 0.243 nan 8.230 nan 0.000 0.433 154 E N 0.097 120.234 120.200 -0.104 0.000 2.110 154 E HA -0.232 4.118 4.350 -0.001 0.000 0.193 154 E C 2.004 178.563 176.600 -0.068 0.000 0.988 154 E CA 1.333 57.701 56.400 -0.055 0.000 0.804 154 E CB 0.072 29.764 29.700 -0.014 0.000 0.745 154 E HN 0.583 nan 8.360 nan 0.000 0.458 155 K N 0.285 120.619 120.400 -0.109 0.000 2.243 155 K HA 0.003 4.323 4.320 -0.001 0.000 0.201 155 K C 1.046 177.567 176.600 -0.132 0.000 1.051 155 K CA 0.707 56.958 56.287 -0.059 0.000 0.970 155 K CB 0.258 32.805 32.500 0.078 0.000 0.755 155 K HN 0.040 nan 8.250 nan 0.000 0.465 156 V N 1.008 120.724 119.914 -0.329 0.000 2.304 156 V HA 0.418 4.538 4.120 -0.001 0.000 0.262 156 V C -0.392 175.665 176.094 -0.063 0.000 1.061 156 V CA -0.856 61.291 62.300 -0.256 0.000 0.872 156 V CB 0.366 31.817 31.823 -0.621 0.000 1.077 156 V HN 0.020 nan 8.190 nan 0.000 0.480 157 R N 0.000 120.491 120.500 -0.015 0.000 2.786 157 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 157 R CA 0.000 56.106 56.100 0.010 0.000 0.921 157 R CB 0.000 30.304 30.300 0.007 0.000 0.687 157 R HN 0.000 nan 8.270 nan 0.000 0.535