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 1iw2_1_A DATA FIRST_RESID 10 DATA SEQUENCE ASPISTIQPK ANFDAQQFAG TWLLVAVGSA GXXXXXXXXR AEATTLHVAP DATA SEQUENCE QGTAMAVSTF RKLDGIcWQV RQLYGDTGVL GRFLLQARGA RGAVHVVVAE DATA SEQUENCE TDYQSFAVLY LERAGQLSVK LYARSLPVSD SVLSGFEQRV QEAHLTEDQI DATA SEQUENCE FYFPKYGFcE AADQFHVLDE V 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.553 177.584 -0.052 0.000 1.274 10 A CA 0.000 52.009 52.037 -0.046 0.000 0.836 10 A CB 0.000 18.970 19.000 -0.051 0.000 0.831 11 S N 1.645 117.300 115.700 -0.075 0.000 2.533 11 S HA 0.392 4.861 4.470 -0.001 0.000 0.282 11 S C -1.647 172.912 174.600 -0.067 0.000 1.304 11 S CA -0.042 58.107 58.200 -0.084 0.000 1.063 11 S CB 0.911 64.022 63.200 -0.148 0.000 0.881 11 S HN 0.223 nan 8.310 nan 0.000 0.493 12 P HA -0.101 nan 4.420 nan 0.000 0.216 12 P C 1.368 178.639 177.300 -0.050 0.000 1.150 12 P CA 0.749 63.836 63.100 -0.021 0.000 0.843 12 P CB 0.038 31.748 31.700 0.017 0.000 0.787 13 I N -0.420 120.114 120.570 -0.060 0.000 2.493 13 I HA -0.197 3.972 4.170 -0.001 0.000 0.254 13 I C 1.858 177.900 176.117 -0.127 0.000 1.160 13 I CA 1.255 62.502 61.300 -0.088 0.000 1.445 13 I CB -0.172 37.801 38.000 -0.045 0.000 1.086 13 I HN 0.000 nan 8.210 nan 0.000 0.433 14 S N -0.667 114.961 115.700 -0.119 0.000 2.469 14 S HA -0.182 4.287 4.470 -0.001 0.000 0.238 14 S C 1.905 176.441 174.600 -0.107 0.000 0.998 14 S CA 1.358 59.488 58.200 -0.116 0.000 0.957 14 S CB -1.104 62.031 63.200 -0.108 0.000 0.764 14 S HN 0.648 nan 8.310 nan 0.000 0.514 15 T N -1.020 113.470 114.554 -0.107 0.000 3.067 15 T HA 0.298 4.647 4.350 -0.001 0.000 0.261 15 T C 0.436 175.051 174.700 -0.141 0.000 1.110 15 T CA -0.275 61.765 62.100 -0.100 0.000 1.113 15 T CB -0.626 68.199 68.868 -0.072 0.000 0.917 15 T HN 0.251 nan 8.240 nan 0.000 0.499 16 I N 2.739 123.183 120.570 -0.210 0.000 2.441 16 I HA 0.278 4.447 4.170 -0.001 0.000 0.287 16 I C 0.341 176.331 176.117 -0.211 0.000 1.049 16 I CA -0.509 60.605 61.300 -0.310 0.000 1.381 16 I CB 0.949 38.585 38.000 -0.608 0.000 1.409 16 I HN 0.134 nan 8.210 nan 0.000 0.523 17 Q N 7.848 127.551 119.800 -0.161 0.000 2.288 17 Q HA 0.318 4.658 4.340 -0.001 0.000 0.258 17 Q C -2.140 173.809 176.000 -0.083 0.000 0.957 17 Q CA -1.593 54.152 55.803 -0.097 0.000 0.919 17 Q CB 0.959 29.664 28.738 -0.055 0.000 1.185 17 Q HN 0.370 nan 8.270 nan 0.000 0.408 18 P HA 0.087 nan 4.420 nan 0.000 0.276 18 P C -0.448 176.846 177.300 -0.010 0.000 1.252 18 P CA -0.564 62.495 63.100 -0.069 0.000 0.802 18 P CB 0.774 32.410 31.700 -0.106 0.000 1.035 19 K N 1.469 121.878 120.400 0.015 0.000 2.472 19 K HA 0.210 4.529 4.320 -0.001 0.000 0.280 19 K C -0.141 176.539 176.600 0.133 0.000 1.028 19 K CA 0.072 56.415 56.287 0.093 0.000 1.045 19 K CB -0.793 31.810 32.500 0.171 0.000 0.902 19 K HN 0.519 nan 8.250 nan 0.000 0.478 20 A N 5.476 128.360 122.820 0.107 0.000 2.524 20 A HA 0.105 4.424 4.320 -0.001 0.000 0.250 20 A C -0.124 177.545 177.584 0.143 0.000 1.078 20 A CA 0.207 52.304 52.037 0.101 0.000 0.761 20 A CB -0.371 18.675 19.000 0.078 0.000 1.012 20 A HN 0.969 nan 8.150 nan 0.000 0.500 21 N N 0.080 118.857 118.700 0.128 0.000 2.735 21 N HA -0.198 4.541 4.740 -0.001 0.000 0.248 21 N C -0.270 175.349 175.510 0.183 0.000 1.083 21 N CA 1.165 54.290 53.050 0.126 0.000 0.703 21 N CB -1.530 37.011 38.487 0.089 0.000 1.005 21 N HN 0.768 nan 8.380 nan 0.000 0.550 22 F N 1.688 121.702 119.950 0.107 0.000 2.604 22 F HA -0.058 4.468 4.527 -0.002 0.000 0.393 22 F C 0.777 176.677 175.800 0.166 0.000 1.043 22 F CA 0.352 58.456 58.000 0.174 0.000 1.227 22 F CB 0.429 39.488 39.000 0.098 0.000 1.016 22 F HN 0.026 nan 8.300 nan 0.000 0.556 23 D N 5.738 125.733 120.400 -0.674 0.000 2.461 23 D HA 0.344 4.983 4.640 -0.001 0.000 0.240 23 D C 0.628 176.456 176.300 -0.787 0.000 1.094 23 D CA 0.088 53.727 54.000 -0.603 0.000 0.868 23 D CB 1.477 41.984 40.800 -0.488 0.000 1.062 23 D HN 0.671 nan 8.370 nan 0.000 0.530 24 A N 3.964 126.479 122.820 -0.508 0.000 1.978 24 A HA -0.223 4.097 4.320 -0.001 0.000 0.220 24 A C 1.896 179.456 177.584 -0.040 0.000 1.170 24 A CA 1.280 53.244 52.037 -0.121 0.000 0.636 24 A CB -0.237 18.853 19.000 0.150 0.000 0.810 24 A HN 0.567 nan 8.150 nan 0.000 0.448 25 Q N -0.243 119.484 119.800 -0.121 0.000 2.084 25 Q HA -0.201 4.138 4.340 -0.001 0.000 0.202 25 Q C 2.052 177.969 176.000 -0.138 0.000 0.978 25 Q CA 1.837 57.577 55.803 -0.104 0.000 0.844 25 Q CB -0.468 28.199 28.738 -0.119 0.000 0.898 25 Q HN 0.849 nan 8.270 nan 0.000 0.426 26 Q N -1.012 118.618 119.800 -0.284 0.000 2.311 26 Q HA -0.002 4.337 4.340 -0.001 0.000 0.203 26 Q C 1.510 177.510 176.000 0.001 0.000 0.954 26 Q CA 0.347 55.949 55.803 -0.335 0.000 0.885 26 Q CB 0.015 28.209 28.738 -0.907 0.000 0.963 26 Q HN 0.258 nan 8.270 nan 0.000 0.471 27 F N 1.133 121.089 119.950 0.011 0.000 2.710 27 F HA 0.212 4.738 4.527 -0.001 0.000 0.298 27 F C 0.893 176.910 175.800 0.361 0.000 1.137 27 F CA -0.391 57.857 58.000 0.413 0.000 1.444 27 F CB 0.176 39.434 39.000 0.430 0.000 1.111 27 F HN -0.123 nan 8.300 nan 0.000 0.580 28 A N 0.769 123.686 122.820 0.160 0.000 2.492 28 A HA 0.470 4.789 4.320 -0.001 0.000 0.236 28 A C 0.905 178.404 177.584 -0.141 0.000 1.078 28 A CA 0.663 52.719 52.037 0.031 0.000 0.773 28 A CB -0.867 18.127 19.000 -0.010 0.000 1.023 28 A HN 0.958 nan 8.150 nan 0.000 0.504 29 G N -0.509 108.189 108.800 -0.170 0.000 2.447 29 G HA2 0.180 4.139 3.960 -0.001 0.000 0.220 29 G HA3 0.180 4.139 3.960 -0.001 0.000 0.220 29 G C -0.246 174.446 174.900 -0.346 0.000 1.261 29 G CA -0.230 44.685 45.100 -0.310 0.000 1.000 29 G HN 1.329 nan 8.290 nan 0.000 0.515 30 T N 0.640 114.932 114.554 -0.436 0.000 2.806 30 T HA 0.566 4.915 4.350 -0.001 0.000 0.290 30 T C -0.796 173.638 174.700 -0.444 0.000 0.966 30 T CA 0.466 62.401 62.100 -0.276 0.000 1.060 30 T CB 0.829 69.578 68.868 -0.197 0.000 0.927 30 T HN 0.494 nan 8.240 nan 0.000 0.485 31 W N 2.321 123.570 121.300 -0.086 0.000 2.819 31 W HA 0.613 5.273 4.660 -0.001 0.000 0.337 31 W C -0.940 175.619 176.519 0.066 0.000 1.077 31 W CA -0.969 56.330 57.345 -0.077 0.000 1.226 31 W CB 1.301 30.626 29.460 -0.225 0.000 1.419 31 W HN 0.319 nan 8.180 nan 0.000 0.502 32 L N 4.298 125.719 121.223 0.330 0.000 2.307 32 L HA 0.449 4.788 4.340 -0.001 0.000 0.284 32 L C -0.326 176.704 176.870 0.266 0.000 1.023 32 L CA -1.292 53.662 54.840 0.191 0.000 0.810 32 L CB 1.012 42.993 42.059 -0.130 0.000 1.231 32 L HN 0.209 nan 8.230 nan 0.000 0.423 33 L N 3.939 125.269 121.223 0.178 0.000 2.361 33 L HA 0.173 4.512 4.340 -0.001 0.000 0.278 33 L C 0.454 177.227 176.870 -0.162 0.000 1.113 33 L CA 0.545 55.219 54.840 -0.276 0.000 0.849 33 L CB 1.352 43.106 42.059 -0.509 0.000 1.155 33 L HN 0.452 nan 8.230 nan 0.000 0.452 34 V N 4.712 124.467 119.914 -0.266 0.000 2.521 34 V HA 0.517 4.636 4.120 -0.001 0.000 0.239 34 V C 0.805 176.804 176.094 -0.158 0.000 1.053 34 V CA 0.921 63.148 62.300 -0.121 0.000 1.073 34 V CB -0.330 31.400 31.823 -0.155 0.000 0.746 34 V HN 0.927 nan 8.190 nan 0.000 0.476 35 A N -0.941 121.632 122.820 -0.411 0.000 2.610 35 A HA 0.736 5.055 4.320 -0.001 0.000 0.291 35 A C -1.716 175.720 177.584 -0.246 0.000 1.086 35 A CA -0.355 51.481 52.037 -0.334 0.000 0.677 35 A CB 1.930 20.445 19.000 -0.809 0.000 1.278 35 A HN 0.032 nan 8.150 nan 0.000 0.414 36 V N 0.344 120.341 119.914 0.138 0.000 2.623 36 V HA 0.686 4.805 4.120 -0.001 0.000 0.304 36 V C 0.479 176.788 176.094 0.358 0.000 1.054 36 V CA -0.065 62.365 62.300 0.217 0.000 0.882 36 V CB 2.002 33.944 31.823 0.198 0.000 1.002 36 V HN 1.499 nan 8.190 nan 0.000 0.424 37 G N 1.880 110.864 108.800 0.307 0.000 2.347 37 G HA2 0.602 4.561 3.960 -0.001 0.000 0.314 37 G HA3 0.602 4.561 3.960 -0.001 0.000 0.314 37 G C -0.473 174.521 174.900 0.157 0.000 1.126 37 G CA -0.211 45.005 45.100 0.194 0.000 0.929 37 G HN 0.749 nan 8.290 nan 0.000 0.441 38 S N 0.532 116.364 115.700 0.221 0.000 2.547 38 S HA 0.614 5.083 4.470 -0.001 0.000 0.270 38 S C 0.617 175.320 174.600 0.172 0.000 1.150 38 S CA 0.277 58.556 58.200 0.131 0.000 0.850 38 S CB 1.576 64.790 63.200 0.025 0.000 1.118 38 S HN 1.189 nan 8.310 nan 0.000 0.461 39 A N 2.195 125.077 122.820 0.104 0.000 2.220 39 A HA 0.552 4.871 4.320 -0.001 0.000 0.211 39 A C 1.254 178.882 177.584 0.073 0.000 1.176 39 A CA 0.643 52.742 52.037 0.104 0.000 0.834 39 A CB -0.935 18.111 19.000 0.076 0.000 0.868 39 A HN 1.148 nan 8.150 nan 0.000 0.488 50 A N 4.055 126.764 122.820 -0.186 0.000 2.522 50 A HA 0.252 4.571 4.320 -0.001 0.000 0.256 50 A C -0.178 177.352 177.584 -0.089 0.000 1.086 50 A CA 0.141 51.988 52.037 -0.317 0.000 0.763 50 A CB 0.270 18.690 19.000 -0.966 0.000 1.024 50 A HN 0.598 nan 8.150 nan 0.000 0.502 51 E N 1.372 121.629 120.200 0.094 0.000 2.222 51 E HA 0.499 4.848 4.350 -0.001 0.000 0.272 51 E C 0.151 176.832 176.600 0.135 0.000 0.982 51 E CA -0.502 55.950 56.400 0.087 0.000 0.842 51 E CB 1.511 31.257 29.700 0.076 0.000 1.144 51 E HN 0.720 nan 8.360 nan 0.000 0.397 52 A N 2.232 125.012 122.820 -0.066 0.000 2.537 52 A HA 0.236 4.555 4.320 -0.001 0.000 0.260 52 A C -0.035 177.505 177.584 -0.074 0.000 1.082 52 A CA 0.317 52.128 52.037 -0.378 0.000 0.765 52 A CB -0.444 18.074 19.000 -0.804 0.000 1.019 52 A HN 0.410 nan 8.150 nan 0.000 0.507 53 T N 2.860 117.476 114.554 0.103 0.000 2.807 53 T HA 0.608 4.957 4.350 -0.001 0.000 0.279 53 T C -0.090 174.860 174.700 0.416 0.000 0.993 53 T CA -0.235 62.002 62.100 0.229 0.000 0.970 53 T CB 1.525 70.421 68.868 0.047 0.000 0.950 53 T HN 0.609 nan 8.240 nan 0.000 0.441 54 T N 3.184 117.971 114.554 0.388 0.000 2.863 54 T HA 0.657 5.006 4.350 -0.001 0.000 0.285 54 T C -1.045 173.860 174.700 0.341 0.000 1.009 54 T CA -0.600 61.713 62.100 0.356 0.000 0.989 54 T CB 1.289 70.324 68.868 0.277 0.000 1.004 54 T HN 0.188 nan 8.240 nan 0.000 0.455 55 L N 2.347 123.767 121.223 0.328 0.000 2.346 55 L HA 0.459 4.798 4.340 -0.001 0.000 0.274 55 L C -0.430 176.670 176.870 0.383 0.000 1.007 55 L CA -0.414 54.591 54.840 0.274 0.000 0.818 55 L CB 1.551 43.693 42.059 0.137 0.000 1.284 55 L HN 0.701 nan 8.230 nan 0.000 0.424 56 H N 2.774 121.942 119.070 0.164 0.000 2.708 56 H HA 0.573 5.128 4.556 -0.002 0.000 0.320 56 H C -1.173 174.178 175.328 0.039 0.000 0.991 56 H CA -0.796 55.323 56.048 0.117 0.000 1.243 56 H CB 1.766 31.671 29.762 0.239 0.000 1.446 56 H HN 0.269 nan 8.280 nan 0.000 0.502 57 V N 2.639 122.607 119.914 0.090 0.000 2.483 57 V HA 0.638 4.757 4.120 -0.001 0.000 0.295 57 V C -0.124 175.985 176.094 0.026 0.000 1.035 57 V CA -0.677 61.648 62.300 0.042 0.000 0.896 57 V CB 1.440 33.333 31.823 0.118 0.000 0.986 57 V HN 0.850 nan 8.190 nan 0.000 0.447 58 A N 6.158 128.989 122.820 0.018 0.000 2.375 58 A HA 0.854 5.173 4.320 -0.001 0.000 0.295 58 A C -3.027 174.575 177.584 0.029 0.000 1.066 58 A CA -1.725 50.322 52.037 0.017 0.000 0.722 58 A CB 1.663 20.670 19.000 0.011 0.000 1.206 58 A HN 0.628 nan 8.150 nan 0.000 0.435 59 P HA 0.161 nan 4.420 nan 0.000 0.266 59 P C -0.648 176.682 177.300 0.050 0.000 1.195 59 P CA 0.335 63.473 63.100 0.063 0.000 0.768 59 P CB 0.433 32.166 31.700 0.055 0.000 0.838 60 Q N 2.393 122.233 119.800 0.066 0.000 3.021 60 Q HA 0.436 4.775 4.340 -0.001 0.000 0.234 60 Q C 0.426 176.469 176.000 0.073 0.000 0.930 60 Q CA -0.114 55.724 55.803 0.057 0.000 0.714 60 Q CB 0.172 28.941 28.738 0.052 0.000 1.325 60 Q HN 0.724 nan 8.270 nan 0.000 0.473 61 G N 1.318 110.155 108.800 0.062 0.000 2.536 61 G HA2 -0.414 3.545 3.960 -0.001 0.000 0.280 61 G HA3 -0.414 3.545 3.960 -0.001 0.000 0.280 61 G C 0.554 175.510 174.900 0.092 0.000 1.152 61 G CA 0.550 45.689 45.100 0.065 0.000 0.970 61 G HN 0.782 nan 8.290 nan 0.000 0.549 62 T N -0.464 114.156 114.554 0.110 0.000 3.086 62 T HA 0.690 5.039 4.350 -0.001 0.000 0.250 62 T C 1.031 175.885 174.700 0.257 0.000 1.074 62 T CA 1.502 63.693 62.100 0.152 0.000 0.988 62 T CB 0.253 69.186 68.868 0.107 0.000 0.988 62 T HN 1.873 nan 8.240 nan 0.000 0.530 63 A N 1.470 124.427 122.820 0.228 0.000 2.247 63 A HA 0.878 5.197 4.320 -0.001 0.000 0.313 63 A C -0.252 177.447 177.584 0.192 0.000 1.109 63 A CA -1.032 51.179 52.037 0.291 0.000 0.890 63 A CB 0.761 19.883 19.000 0.203 0.000 1.239 63 A HN 0.430 nan 8.150 nan 0.000 0.506 64 M N 0.482 120.130 119.600 0.081 0.000 2.263 64 M HA 0.487 4.966 4.480 -0.001 0.000 0.295 64 M C -0.333 175.926 176.300 -0.069 0.000 1.028 64 M CA -0.401 54.875 55.300 -0.039 0.000 0.921 64 M CB 2.065 34.534 32.600 -0.217 0.000 1.601 64 M HN 0.757 nan 8.290 nan 0.000 0.440 65 A N 3.307 126.104 122.820 -0.039 0.000 2.362 65 A HA 0.632 4.951 4.320 -0.001 0.000 0.276 65 A C -0.422 177.099 177.584 -0.106 0.000 1.153 65 A CA -0.406 51.608 52.037 -0.039 0.000 0.813 65 A CB 0.234 19.235 19.000 0.001 0.000 1.081 65 A HN 0.642 nan 8.150 nan 0.000 0.507 66 V N 2.887 122.705 119.914 -0.160 0.000 2.483 66 V HA 0.424 4.543 4.120 -0.001 0.000 0.297 66 V C 0.130 176.156 176.094 -0.114 0.000 1.027 66 V CA -0.380 61.785 62.300 -0.225 0.000 0.855 66 V CB 1.776 33.229 31.823 -0.617 0.000 0.995 66 V HN 0.868 nan 8.190 nan 0.000 0.424 67 S N 2.762 118.427 115.700 -0.057 0.000 2.451 67 S HA 0.656 5.125 4.470 -0.001 0.000 0.301 67 S C -0.054 174.430 174.600 -0.194 0.000 1.116 67 S CA -0.406 57.697 58.200 -0.162 0.000 1.093 67 S CB 1.608 64.714 63.200 -0.156 0.000 1.017 67 S HN 0.784 nan 8.310 nan 0.000 0.482 68 T N 3.780 118.157 114.554 -0.296 0.000 2.792 68 T HA 0.563 4.912 4.350 -0.001 0.000 0.280 68 T C -1.042 173.476 174.700 -0.304 0.000 0.990 68 T CA -0.251 61.763 62.100 -0.143 0.000 0.960 68 T CB 0.227 69.084 68.868 -0.018 0.000 0.939 68 T HN 0.344 nan 8.240 nan 0.000 0.439 69 F N 2.664 122.634 119.950 0.034 0.000 2.444 69 F HA 0.605 5.131 4.527 -0.002 0.000 0.342 69 F C 0.828 176.693 175.800 0.109 0.000 1.121 69 F CA -1.015 57.020 58.000 0.058 0.000 0.997 69 F CB 1.482 40.473 39.000 -0.015 0.000 1.130 69 F HN 0.184 nan 8.300 nan 0.000 0.454 70 R N 1.526 122.202 120.500 0.294 0.000 2.628 70 R HA 0.431 4.770 4.340 -0.001 0.000 0.288 70 R C -1.174 175.278 176.300 0.253 0.000 0.980 70 R CA -1.362 54.872 56.100 0.224 0.000 0.891 70 R CB 2.463 32.849 30.300 0.145 0.000 1.188 70 R HN 0.349 nan 8.270 nan 0.000 0.450 71 K N 3.503 124.010 120.400 0.178 0.000 2.267 71 K HA 0.281 4.600 4.320 -0.001 0.000 0.282 71 K C -1.097 175.594 176.600 0.151 0.000 1.078 71 K CA -0.055 56.331 56.287 0.164 0.000 0.903 71 K CB 0.399 32.955 32.500 0.094 0.000 1.111 71 K HN 0.483 nan 8.250 nan 0.000 0.475 72 L N 4.720 126.082 121.223 0.232 0.000 2.294 72 L HA 0.309 4.648 4.340 -0.001 0.000 0.283 72 L C -0.520 176.448 176.870 0.163 0.000 1.015 72 L CA -0.743 54.198 54.840 0.169 0.000 0.831 72 L CB 1.418 43.556 42.059 0.133 0.000 1.217 72 L HN 0.811 nan 8.230 nan 0.000 0.420 73 D N 3.675 124.130 120.400 0.092 0.000 2.697 73 D HA -0.210 4.429 4.640 -0.001 0.000 0.235 73 D C 1.207 177.546 176.300 0.064 0.000 1.167 73 D CA 1.315 55.358 54.000 0.071 0.000 0.656 73 D CB -0.691 40.155 40.800 0.076 0.000 1.025 73 D HN 1.105 nan 8.370 nan 0.000 0.419 74 G N -1.145 107.690 108.800 0.057 0.000 2.245 74 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.264 74 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.264 74 G C 0.321 175.233 174.900 0.020 0.000 0.985 74 G CA 0.444 45.567 45.100 0.037 0.000 0.625 74 G HN 0.494 nan 8.290 nan 0.000 0.536 75 I N 0.972 121.558 120.570 0.026 0.000 2.359 75 I HA 0.425 4.594 4.170 -0.001 0.000 0.294 75 I C 0.819 176.911 176.117 -0.043 0.000 0.987 75 I CA -1.447 59.790 61.300 -0.105 0.000 1.225 75 I CB 0.960 38.786 38.000 -0.289 0.000 1.366 75 I HN 0.191 nan 8.210 nan 0.000 0.466 76 c N 7.502 126.037 118.600 -0.109 0.000 2.415 76 c HA 0.464 5.033 4.570 -0.001 0.000 0.369 76 c C -0.456 173.620 174.090 -0.024 0.000 1.279 76 c CA -0.393 55.966 56.329 0.050 0.000 1.886 76 c CB -0.798 41.766 42.510 0.089 0.000 2.468 76 c HN 0.694 nan 8.230 nan 0.000 0.553 77 W N 3.721 125.071 121.300 0.083 0.000 2.627 77 W HA 0.591 5.250 4.660 -0.002 0.000 0.339 77 W C -0.063 176.482 176.519 0.043 0.000 1.058 77 W CA -0.318 57.080 57.345 0.089 0.000 1.223 77 W CB 0.821 30.316 29.460 0.057 0.000 1.389 77 W HN 0.595 nan 8.180 nan 0.000 0.541 78 Q N 1.494 121.401 119.800 0.178 0.000 2.347 78 Q HA 0.695 5.034 4.340 -0.001 0.000 0.271 78 Q C -1.947 173.982 176.000 -0.117 0.000 1.064 78 Q CA -0.621 55.047 55.803 -0.224 0.000 0.800 78 Q CB 2.288 30.807 28.738 -0.366 0.000 1.304 78 Q HN 0.410 nan 8.270 nan 0.000 0.438 79 V N 4.093 123.879 119.914 -0.214 0.000 2.483 79 V HA 0.526 4.645 4.120 -0.001 0.000 0.297 79 V C -0.519 175.495 176.094 -0.135 0.000 1.027 79 V CA -0.744 61.498 62.300 -0.096 0.000 0.855 79 V CB 1.746 33.546 31.823 -0.039 0.000 0.995 79 V HN 0.760 nan 8.190 nan 0.000 0.424 80 R N 3.938 124.391 120.500 -0.077 0.000 2.265 80 R HA 0.675 5.014 4.340 -0.001 0.000 0.319 80 R C -0.727 175.567 176.300 -0.011 0.000 1.006 80 R CA -0.446 55.619 56.100 -0.057 0.000 0.880 80 R CB 1.754 32.032 30.300 -0.035 0.000 1.077 80 R HN 0.725 nan 8.270 nan 0.000 0.454 81 Q N 1.498 121.301 119.800 0.005 0.000 2.544 81 Q HA 0.480 4.819 4.340 -0.001 0.000 0.291 81 Q C -1.517 174.528 176.000 0.076 0.000 1.068 81 Q CA -1.187 54.652 55.803 0.061 0.000 0.785 81 Q CB 2.514 31.330 28.738 0.130 0.000 1.481 81 Q HN 0.227 nan 8.270 nan 0.000 0.430 82 L N 1.181 122.479 121.223 0.125 0.000 2.343 82 L HA 0.417 4.756 4.340 -0.001 0.000 0.278 82 L C -1.836 175.187 176.870 0.255 0.000 0.996 82 L CA -0.372 54.549 54.840 0.135 0.000 0.831 82 L CB 0.892 43.004 42.059 0.087 0.000 1.232 82 L HN 0.485 nan 8.230 nan 0.000 0.413 83 Y N 4.188 124.467 120.300 -0.036 0.000 2.600 83 Y HA 0.489 5.038 4.550 -0.002 0.000 0.351 83 Y C 1.134 177.109 175.900 0.124 0.000 1.042 83 Y CA -0.707 57.372 58.100 -0.034 0.000 1.333 83 Y CB 0.622 38.903 38.460 -0.297 0.000 1.172 83 Y HN 0.704 nan 8.280 nan 0.000 0.517 84 G N 2.234 111.182 108.800 0.245 0.000 2.483 84 G HA2 0.114 4.074 3.960 -0.001 0.000 0.248 84 G HA3 0.114 4.074 3.960 -0.001 0.000 0.248 84 G C -0.603 174.468 174.900 0.285 0.000 1.248 84 G CA -0.560 44.670 45.100 0.217 0.000 0.838 84 G HN 0.560 nan 8.290 nan 0.000 0.566 85 D N -0.255 120.269 120.400 0.208 0.000 2.343 85 D HA 0.214 4.853 4.640 -0.001 0.000 0.255 85 D C 1.538 177.815 176.300 -0.039 0.000 1.187 85 D CA -0.046 53.980 54.000 0.043 0.000 0.875 85 D CB 0.938 41.776 40.800 0.063 0.000 1.136 85 D HN 0.265 nan 8.370 nan 0.000 0.469 86 T N 0.822 115.297 114.554 -0.131 0.000 3.163 86 T HA 0.409 4.758 4.350 -0.001 0.000 0.252 86 T C 1.402 176.055 174.700 -0.079 0.000 1.056 86 T CA 0.156 62.210 62.100 -0.077 0.000 0.947 86 T CB 0.098 68.933 68.868 -0.054 0.000 1.016 86 T HN 0.649 nan 8.240 nan 0.000 0.554 87 G N 0.667 109.409 108.800 -0.096 0.000 2.313 87 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.215 87 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.215 87 G C -0.038 174.810 174.900 -0.087 0.000 1.023 87 G CA -0.213 44.845 45.100 -0.070 0.000 0.626 87 G HN 0.664 nan 8.290 nan 0.000 0.503 88 V N 2.977 122.815 119.914 -0.128 0.000 2.394 88 V HA 0.527 4.646 4.120 -0.001 0.000 0.282 88 V C 1.134 177.117 176.094 -0.186 0.000 1.031 88 V CA -0.715 61.510 62.300 -0.124 0.000 0.881 88 V CB 1.606 33.359 31.823 -0.117 0.000 0.982 88 V HN 0.402 nan 8.190 nan 0.000 0.451 89 L N 4.849 126.007 121.223 -0.108 0.000 2.601 89 L HA 0.243 4.582 4.340 -0.001 0.000 0.277 89 L C 1.445 178.226 176.870 -0.147 0.000 1.219 89 L CA 1.531 56.329 54.840 -0.071 0.000 0.915 89 L CB 0.111 42.210 42.059 0.067 0.000 1.160 89 L HN 1.070 nan 8.230 nan 0.000 0.494 90 G N 3.277 111.863 108.800 -0.356 0.000 2.194 90 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.236 90 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.236 90 G C 0.283 174.813 174.900 -0.616 0.000 0.987 90 G CA -0.359 44.390 45.100 -0.585 0.000 0.635 90 G HN 0.572 nan 8.290 nan 0.000 0.520 91 R N -0.278 119.793 120.500 -0.716 0.000 2.338 91 R HA 0.717 5.056 4.340 -0.001 0.000 0.317 91 R C -0.818 175.008 176.300 -0.791 0.000 0.968 91 R CA -0.415 55.386 56.100 -0.499 0.000 0.849 91 R CB 0.936 31.075 30.300 -0.270 0.000 1.128 91 R HN 0.130 nan 8.270 nan 0.000 0.448 92 F N 1.399 121.279 119.950 -0.116 0.000 2.664 92 F HA 0.557 5.084 4.527 0.000 0.000 0.329 92 F C -0.614 175.080 175.800 -0.177 0.000 1.090 92 F CA -1.285 56.647 58.000 -0.113 0.000 0.978 92 F CB 1.316 40.260 39.000 -0.095 0.000 1.378 92 F HN 0.195 nan 8.300 nan 0.000 0.495 93 L N 2.080 123.307 121.223 0.007 0.000 2.438 93 L HA 0.614 4.953 4.340 -0.001 0.000 0.270 93 L C -1.805 174.952 176.870 -0.188 0.000 0.972 93 L CA -0.683 54.037 54.840 -0.200 0.000 0.831 93 L CB 1.609 43.540 42.059 -0.214 0.000 1.273 93 L HN 0.527 nan 8.230 nan 0.000 0.405 94 L N 5.164 126.221 121.223 -0.276 0.000 2.268 94 L HA 0.424 4.763 4.340 -0.001 0.000 0.289 94 L C -0.032 176.756 176.870 -0.137 0.000 1.064 94 L CA 0.104 54.825 54.840 -0.198 0.000 0.824 94 L CB 0.363 42.278 42.059 -0.240 0.000 1.202 94 L HN 0.611 nan 8.230 nan 0.000 0.433 95 Q N 3.532 123.286 119.800 -0.077 0.000 2.757 95 Q HA -0.073 4.266 4.340 -0.001 0.000 0.366 95 Q C 0.255 176.224 176.000 -0.053 0.000 1.083 95 Q CA 0.796 56.565 55.803 -0.056 0.000 1.146 95 Q CB 0.189 28.915 28.738 -0.019 0.000 1.060 95 Q HN 0.780 nan 8.270 nan 0.000 0.416 96 A N 4.412 127.201 122.820 -0.052 0.000 2.507 96 A HA -0.079 4.240 4.320 -0.001 0.000 0.281 96 A C 1.304 178.876 177.584 -0.020 0.000 1.154 96 A CA 0.329 52.345 52.037 -0.034 0.000 0.828 96 A CB -0.340 18.646 19.000 -0.023 0.000 1.069 96 A HN 0.770 nan 8.150 nan 0.000 0.522 97 R N 2.128 122.618 120.500 -0.018 0.000 2.417 97 R HA -0.075 4.264 4.340 -0.001 0.000 0.220 97 R C 1.635 177.932 176.300 -0.004 0.000 1.128 97 R CA 1.345 57.440 56.100 -0.008 0.000 1.048 97 R CB -0.294 30.002 30.300 -0.006 0.000 0.835 97 R HN 1.388 nan 8.270 nan 0.000 0.483 98 G N -1.236 107.561 108.800 -0.005 0.000 2.729 98 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.216 98 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.216 98 G C 0.068 174.967 174.900 -0.002 0.000 1.252 98 G CA -0.024 45.075 45.100 -0.002 0.000 0.751 98 G HN 0.544 nan 8.290 nan 0.000 0.527 99 A N 0.296 123.115 122.820 -0.002 0.000 2.511 99 A HA 0.853 5.172 4.320 -0.001 0.000 0.340 99 A C 0.441 178.022 177.584 -0.005 0.000 1.396 99 A CA 0.991 53.026 52.037 -0.002 0.000 0.887 99 A CB 0.198 19.197 19.000 -0.001 0.000 1.145 99 A HN 1.509 nan 8.150 nan 0.000 0.497 100 R N 0.725 121.222 120.500 -0.005 0.000 8.333 100 R HA -0.046 4.293 4.340 -0.001 0.000 0.275 100 R C 0.341 176.636 176.300 -0.008 0.000 0.824 100 R CA 0.295 56.391 56.100 -0.007 0.000 2.035 100 R CB -1.052 29.243 30.300 -0.010 0.000 1.373 100 R HN 1.591 nan 8.270 nan 0.000 1.009 101 G N 2.309 111.106 108.800 -0.005 0.000 2.771 101 G HA2 0.359 4.318 3.960 -0.001 0.000 0.242 101 G HA3 0.359 4.318 3.960 -0.001 0.000 0.242 101 G C 0.313 175.203 174.900 -0.016 0.000 1.233 101 G CA 0.101 45.199 45.100 -0.003 0.000 0.858 101 G HN 0.810 nan 8.290 nan 0.000 0.591 102 A N -0.781 122.026 122.820 -0.020 0.000 2.445 102 A HA 0.490 4.810 4.320 -0.001 0.000 0.242 102 A C 0.016 177.552 177.584 -0.079 0.000 1.075 102 A CA -0.155 51.838 52.037 -0.074 0.000 0.777 102 A CB 0.625 19.567 19.000 -0.096 0.000 1.013 102 A HN 0.993 nan 8.150 nan 0.000 0.493 103 V N 4.431 124.251 119.914 -0.156 0.000 2.378 103 V HA 0.269 4.388 4.120 -0.001 0.000 0.288 103 V C -0.186 175.768 176.094 -0.233 0.000 1.016 103 V CA -0.563 61.662 62.300 -0.124 0.000 0.840 103 V CB 0.987 32.742 31.823 -0.113 0.000 0.994 103 V HN 0.918 nan 8.190 nan 0.000 0.431 104 H N 3.021 122.050 119.070 -0.068 0.000 2.487 104 H HA 0.648 5.203 4.556 -0.002 0.000 0.333 104 H C -0.734 174.550 175.328 -0.074 0.000 1.114 104 H CA -0.175 55.831 56.048 -0.070 0.000 1.310 104 H CB 2.320 32.053 29.762 -0.049 0.000 1.462 104 H HN 0.413 nan 8.280 nan 0.000 0.516 105 V N 3.454 123.372 119.914 0.006 0.000 2.789 105 V HA 0.308 4.427 4.120 -0.001 0.000 0.311 105 V C -0.319 175.809 176.094 0.057 0.000 1.073 105 V CA -0.800 61.499 62.300 -0.002 0.000 0.921 105 V CB 2.324 34.045 31.823 -0.170 0.000 1.009 105 V HN 0.448 nan 8.190 nan 0.000 0.426 106 V N 3.887 123.841 119.914 0.066 0.000 2.623 106 V HA 0.404 4.523 4.120 -0.001 0.000 0.304 106 V C -0.405 175.693 176.094 0.007 0.000 1.054 106 V CA -0.689 61.615 62.300 0.007 0.000 0.882 106 V CB 2.249 34.057 31.823 -0.026 0.000 1.002 106 V HN 0.607 nan 8.190 nan 0.000 0.424 107 V N 4.702 124.520 119.914 -0.159 0.000 2.339 107 V HA 0.364 4.483 4.120 -0.001 0.000 0.261 107 V C 1.140 177.170 176.094 -0.107 0.000 1.058 107 V CA 0.757 62.913 62.300 -0.241 0.000 0.897 107 V CB 0.627 32.028 31.823 -0.704 0.000 1.052 107 V HN 1.088 nan 8.190 nan 0.000 0.480 108 A N 4.977 127.838 122.820 0.068 0.000 1.843 108 A HA 0.143 4.462 4.320 -0.001 0.000 0.213 108 A C 0.783 178.427 177.584 0.100 0.000 1.202 108 A CA 0.638 52.742 52.037 0.110 0.000 0.607 108 A CB 0.109 19.292 19.000 0.304 0.000 0.847 108 A HN 0.723 nan 8.150 nan 0.000 0.445 109 E N -1.515 118.772 120.200 0.146 0.000 2.272 109 E HA 0.574 4.923 4.350 -0.001 0.000 0.269 109 E C -1.241 175.362 176.600 0.005 0.000 0.877 109 E CA -0.504 55.987 56.400 0.151 0.000 0.755 109 E CB 2.058 31.946 29.700 0.313 0.000 1.192 109 E HN 0.169 nan 8.360 nan 0.000 0.422 110 T N 0.612 115.013 114.554 -0.255 0.000 2.907 110 T HA 0.124 4.473 4.350 -0.001 0.000 0.344 110 T C -1.456 172.813 174.700 -0.717 0.000 1.675 110 T CA -0.602 61.041 62.100 -0.761 0.000 1.076 110 T CB 1.124 69.711 68.868 -0.470 0.000 1.483 110 T HN 0.624 nan 8.240 nan 0.000 0.487 111 D N 1.442 121.387 120.400 -0.760 0.000 2.433 111 D HA 0.143 4.782 4.640 -0.001 0.000 0.211 111 D C 0.910 177.194 176.300 -0.028 0.000 1.114 111 D CA 0.006 53.854 54.000 -0.252 0.000 0.837 111 D CB -0.400 40.408 40.800 0.012 0.000 0.984 111 D HN 0.765 nan 8.370 nan 0.000 0.505 112 Y N 0.126 120.479 120.300 0.089 0.000 3.681 112 Y HA -0.399 4.150 4.550 -0.002 0.000 0.406 112 Y C 1.599 177.555 175.900 0.095 0.000 1.163 112 Y CA 1.919 60.158 58.100 0.232 0.000 2.338 112 Y CB -1.460 37.079 38.460 0.130 0.000 0.885 112 Y HN 0.175 nan 8.280 nan 0.000 0.491 113 Q N -0.479 119.424 119.800 0.171 0.000 2.384 113 Q HA 0.121 4.460 4.340 -0.001 0.000 0.207 113 Q C 1.771 177.777 176.000 0.010 0.000 0.904 113 Q CA 0.993 56.819 55.803 0.039 0.000 0.933 113 Q CB 0.620 29.395 28.738 0.062 0.000 1.077 113 Q HN 0.634 nan 8.270 nan 0.000 0.522 114 S N -0.901 114.873 115.700 0.124 0.000 2.917 114 S HA 0.181 4.650 4.470 -0.001 0.000 0.269 114 S C -0.003 174.848 174.600 0.419 0.000 1.072 114 S CA -0.610 57.711 58.200 0.201 0.000 0.967 114 S CB 0.159 63.510 63.200 0.252 0.000 0.906 114 S HN 0.318 nan 8.310 nan 0.000 0.463 115 F N 0.963 121.136 119.950 0.372 0.000 2.643 115 F HA 0.966 5.492 4.527 -0.002 0.000 0.314 115 F C -1.128 174.808 175.800 0.226 0.000 1.096 115 F CA -0.935 57.273 58.000 0.346 0.000 0.953 115 F CB 1.307 40.408 39.000 0.169 0.000 1.345 115 F HN 0.314 nan 8.300 nan 0.000 0.468 116 A N 1.611 124.441 122.820 0.017 0.000 2.488 116 A HA 0.687 5.006 4.320 -0.001 0.000 0.295 116 A C -2.215 175.448 177.584 0.131 0.000 1.045 116 A CA -0.738 51.182 52.037 -0.195 0.000 0.703 116 A CB 1.505 20.127 19.000 -0.629 0.000 1.271 116 A HN 0.962 nan 8.150 nan 0.000 0.400 117 V N 3.223 123.244 119.914 0.179 0.000 2.357 117 V HA 0.519 4.639 4.120 -0.001 0.000 0.284 117 V C -0.760 175.412 176.094 0.131 0.000 1.018 117 V CA -0.327 62.085 62.300 0.186 0.000 0.841 117 V CB 0.909 32.894 31.823 0.269 0.000 0.991 117 V HN 0.735 nan 8.190 nan 0.000 0.437 118 L N 5.224 126.508 121.223 0.102 0.000 2.334 118 L HA 0.638 4.977 4.340 -0.001 0.000 0.273 118 L C -0.814 176.078 176.870 0.037 0.000 1.013 118 L CA -0.409 54.504 54.840 0.121 0.000 0.816 118 L CB 1.702 43.856 42.059 0.159 0.000 1.278 118 L HN 0.459 nan 8.230 nan 0.000 0.431 119 Y N 2.353 122.690 120.300 0.062 0.000 2.429 119 Y HA 0.719 5.268 4.550 -0.001 0.000 0.342 119 Y C -0.621 175.302 175.900 0.038 0.000 1.004 119 Y CA -0.709 57.425 58.100 0.055 0.000 1.075 119 Y CB 1.762 40.241 38.460 0.030 0.000 1.214 119 Y HN 0.261 nan 8.280 nan 0.000 0.455 120 L N 2.223 123.549 121.223 0.171 0.000 2.370 120 L HA 0.540 4.880 4.340 -0.001 0.000 0.266 120 L C -0.735 176.197 176.870 0.102 0.000 1.002 120 L CA -0.936 53.965 54.840 0.102 0.000 0.818 120 L CB 2.306 44.398 42.059 0.056 0.000 1.325 120 L HN 0.613 nan 8.230 nan 0.000 0.418 121 E N 2.227 122.481 120.200 0.090 0.000 2.246 121 E HA 0.593 4.942 4.350 -0.001 0.000 0.266 121 E C -1.347 175.300 176.600 0.078 0.000 0.880 121 E CA -0.729 55.722 56.400 0.085 0.000 0.762 121 E CB 1.345 31.093 29.700 0.080 0.000 1.180 121 E HN 0.478 nan 8.360 nan 0.000 0.416 122 R N 2.747 123.279 120.500 0.053 0.000 2.502 122 R HA 0.518 4.857 4.340 -0.001 0.000 0.300 122 R C -0.668 175.652 176.300 0.034 0.000 0.984 122 R CA -0.244 55.879 56.100 0.039 0.000 0.882 122 R CB 1.901 32.212 30.300 0.019 0.000 1.180 122 R HN 0.691 nan 8.270 nan 0.000 0.444 123 A N 2.093 124.934 122.820 0.036 0.000 2.687 123 A HA -0.181 4.138 4.320 -0.001 0.000 0.299 123 A C 1.248 178.845 177.584 0.021 0.000 1.497 123 A CA 1.191 53.242 52.037 0.025 0.000 0.751 123 A CB -2.026 16.984 19.000 0.016 0.000 1.048 123 A HN 1.458 nan 8.150 nan 0.000 0.464 124 G N -2.328 106.485 108.800 0.022 0.000 2.189 124 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.267 124 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.267 124 G C 0.044 174.957 174.900 0.021 0.000 0.975 124 G CA 0.961 46.068 45.100 0.012 0.000 0.644 124 G HN 1.415 nan 8.290 nan 0.000 0.537 125 Q N -0.190 119.628 119.800 0.030 0.000 2.303 125 Q HA 0.626 4.965 4.340 -0.001 0.000 0.257 125 Q C -0.081 175.952 176.000 0.055 0.000 0.941 125 Q CA -0.639 55.188 55.803 0.040 0.000 0.931 125 Q CB 1.946 30.705 28.738 0.034 0.000 1.215 125 Q HN 0.375 nan 8.270 nan 0.000 0.437 126 L N 2.404 123.670 121.223 0.071 0.000 2.312 126 L HA 0.420 4.760 4.340 -0.001 0.000 0.281 126 L C -0.329 176.602 176.870 0.102 0.000 1.070 126 L CA 0.234 55.136 54.840 0.103 0.000 0.805 126 L CB 1.262 43.399 42.059 0.129 0.000 1.174 126 L HN 0.719 nan 8.230 nan 0.000 0.434 127 S N 3.228 118.991 115.700 0.105 0.000 2.599 127 S HA 0.904 5.374 4.470 -0.001 0.000 0.287 127 S C -1.121 173.495 174.600 0.026 0.000 1.105 127 S CA -0.820 57.420 58.200 0.068 0.000 0.899 127 S CB 1.805 65.035 63.200 0.049 0.000 1.100 127 S HN 0.418 nan 8.310 nan 0.000 0.482 128 V N 1.287 121.183 119.914 -0.031 0.000 2.588 128 V HA 0.593 4.712 4.120 -0.001 0.000 0.304 128 V C -0.660 175.474 176.094 0.067 0.000 1.042 128 V CA -0.725 61.473 62.300 -0.170 0.000 0.877 128 V CB 1.576 33.191 31.823 -0.346 0.000 0.996 128 V HN 0.934 nan 8.190 nan 0.000 0.425 129 K N 3.679 124.072 120.400 -0.011 0.000 2.324 129 K HA 0.709 5.028 4.320 -0.001 0.000 0.253 129 K C -1.443 174.980 176.600 -0.295 0.000 0.932 129 K CA -0.896 55.293 56.287 -0.163 0.000 0.799 129 K CB 2.824 35.197 32.500 -0.212 0.000 1.154 129 K HN 0.490 nan 8.250 nan 0.000 0.425 130 L N 3.287 124.079 121.223 -0.718 0.000 2.296 130 L HA 0.443 4.782 4.340 -0.001 0.000 0.286 130 L C -1.662 174.897 176.870 -0.518 0.000 1.023 130 L CA -0.197 54.249 54.840 -0.656 0.000 0.812 130 L CB 0.423 41.751 42.059 -1.219 0.000 1.223 130 L HN 0.479 nan 8.230 nan 0.000 0.421 131 Y N 3.574 123.797 120.300 -0.128 0.000 2.468 131 Y HA 0.835 5.384 4.550 -0.001 0.000 0.342 131 Y C 0.159 176.179 175.900 0.201 0.000 1.021 131 Y CA -0.450 57.647 58.100 -0.005 0.000 1.079 131 Y CB 2.201 40.602 38.460 -0.098 0.000 1.226 131 Y HN 0.767 nan 8.280 nan 0.000 0.460 132 A N 2.050 125.144 122.820 0.456 0.000 2.454 132 A HA 0.628 4.947 4.320 -0.001 0.000 0.302 132 A C 0.352 178.109 177.584 0.289 0.000 1.079 132 A CA -0.876 51.403 52.037 0.403 0.000 0.731 132 A CB 1.594 20.713 19.000 0.198 0.000 1.299 132 A HN 0.785 nan 8.150 nan 0.000 0.413 133 R N 0.411 120.948 120.500 0.061 0.000 2.115 133 R HA 0.039 4.378 4.340 -0.001 0.000 0.226 133 R C 0.482 176.678 176.300 -0.173 0.000 1.100 133 R CA 1.568 57.498 56.100 -0.283 0.000 0.980 133 R CB -0.426 29.641 30.300 -0.388 0.000 0.875 133 R HN 0.987 nan 8.270 nan 0.000 0.445 134 S N -1.256 114.399 115.700 -0.075 0.000 2.587 134 S HA 0.512 4.981 4.470 -0.001 0.000 0.269 134 S C -0.769 173.813 174.600 -0.029 0.000 1.154 134 S CA -1.053 57.096 58.200 -0.084 0.000 0.824 134 S CB 1.500 64.650 63.200 -0.083 0.000 1.118 134 S HN 0.001 nan 8.310 nan 0.000 0.462 135 L N 1.893 123.094 121.223 -0.037 0.000 2.331 135 L HA 0.679 5.018 4.340 -0.001 0.000 0.275 135 L C -1.753 175.126 176.870 0.015 0.000 1.022 135 L CA -1.787 53.056 54.840 0.005 0.000 0.812 135 L CB 0.964 43.030 42.059 0.011 0.000 1.257 135 L HN 0.683 nan 8.230 nan 0.000 0.435 136 P HA 0.273 nan 4.420 nan 0.000 0.276 136 P C -0.844 176.486 177.300 0.050 0.000 1.252 136 P CA -0.442 62.683 63.100 0.042 0.000 0.802 136 P CB 1.413 33.137 31.700 0.041 0.000 1.035 137 V N 1.232 121.183 119.914 0.062 0.000 2.649 137 V HA 0.144 4.263 4.120 -0.001 0.000 0.292 137 V C 1.207 177.333 176.094 0.054 0.000 1.055 137 V CA -0.403 61.940 62.300 0.071 0.000 1.023 137 V CB 0.853 32.721 31.823 0.075 0.000 0.992 137 V HN 0.860 nan 8.190 nan 0.000 0.480 138 S N 2.459 118.186 115.700 0.046 0.000 2.568 138 S HA 0.028 4.497 4.470 -0.001 0.000 0.282 138 S C 0.745 175.355 174.600 0.016 0.000 1.338 138 S CA -0.361 57.855 58.200 0.027 0.000 1.045 138 S CB 0.645 63.858 63.200 0.020 0.000 0.873 138 S HN 0.704 nan 8.310 nan 0.000 0.516 139 D N 2.257 122.667 120.400 0.018 0.000 2.133 139 D HA -0.123 4.516 4.640 -0.001 0.000 0.195 139 D C 2.068 178.372 176.300 0.006 0.000 0.997 139 D CA 1.789 55.800 54.000 0.020 0.000 0.840 139 D CB -0.790 40.020 40.800 0.017 0.000 0.947 139 D HN 0.632 nan 8.370 nan 0.000 0.452 140 S N -0.237 115.455 115.700 -0.013 0.000 2.359 140 S HA -0.156 4.313 4.470 -0.001 0.000 0.224 140 S C 2.107 176.658 174.600 -0.082 0.000 1.035 140 S CA 1.271 59.449 58.200 -0.038 0.000 1.018 140 S CB -0.318 62.856 63.200 -0.042 0.000 0.876 140 S HN 0.084 nan 8.310 nan 0.000 0.448 141 V N 1.872 121.706 119.914 -0.134 0.000 2.358 141 V HA -0.096 4.024 4.120 -0.001 0.000 0.246 141 V C 2.421 178.479 176.094 -0.061 0.000 1.047 141 V CA 1.702 63.856 62.300 -0.244 0.000 1.035 141 V CB -0.677 30.939 31.823 -0.344 0.000 0.658 141 V HN 0.462 nan 8.190 nan 0.000 0.452 142 L N -0.287 120.949 121.223 0.023 0.000 2.017 142 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 142 L C 2.640 179.607 176.870 0.161 0.000 1.073 142 L CA 1.771 56.692 54.840 0.135 0.000 0.745 142 L CB -0.606 41.539 42.059 0.144 0.000 0.894 142 L HN 0.296 nan 8.230 nan 0.000 0.432 143 S N -0.121 115.626 115.700 0.078 0.000 2.382 143 S HA -0.119 4.350 4.470 -0.001 0.000 0.228 143 S C 2.016 176.637 174.600 0.036 0.000 1.027 143 S CA 1.144 59.376 58.200 0.054 0.000 0.991 143 S CB -0.580 62.633 63.200 0.023 0.000 0.823 143 S HN 0.615 nan 8.310 nan 0.000 0.469 144 G N 1.041 109.851 108.800 0.018 0.000 2.421 144 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.216 144 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.216 144 G C 1.240 176.170 174.900 0.050 0.000 1.171 144 G CA 0.835 45.938 45.100 0.005 0.000 0.775 144 G HN 0.495 nan 8.290 nan 0.000 0.543 145 F N 1.778 121.696 119.950 -0.053 0.000 2.069 145 F HA -0.070 4.456 4.527 -0.002 0.000 0.298 145 F C 2.624 178.405 175.800 -0.031 0.000 1.113 145 F CA 2.170 60.144 58.000 -0.044 0.000 1.214 145 F CB -0.448 38.522 39.000 -0.050 0.000 0.978 145 F HN 0.286 nan 8.300 nan 0.000 0.474 146 E N -0.474 119.644 120.200 -0.138 0.000 2.085 146 E HA -0.322 4.027 4.350 -0.001 0.000 0.194 146 E C 2.119 178.601 176.600 -0.198 0.000 0.994 146 E CA 1.403 57.670 56.400 -0.221 0.000 0.801 146 E CB -0.326 29.367 29.700 -0.011 0.000 0.743 146 E HN 0.407 nan 8.360 nan 0.000 0.453 147 Q N 0.875 120.611 119.800 -0.107 0.000 2.084 147 Q HA -0.158 4.181 4.340 -0.001 0.000 0.202 147 Q C 1.888 177.826 176.000 -0.104 0.000 0.978 147 Q CA 1.516 57.271 55.803 -0.079 0.000 0.844 147 Q CB 0.088 28.806 28.738 -0.035 0.000 0.898 147 Q HN 0.019 nan 8.270 nan 0.000 0.426 148 R N -0.572 119.854 120.500 -0.124 0.000 2.115 148 R HA 0.014 4.353 4.340 -0.001 0.000 0.226 148 R C 2.268 178.465 176.300 -0.171 0.000 1.100 148 R CA 1.058 57.107 56.100 -0.085 0.000 0.980 148 R CB -0.973 29.323 30.300 -0.006 0.000 0.875 148 R HN 0.243 nan 8.270 nan 0.000 0.445 149 V N 1.719 121.416 119.914 -0.360 0.000 2.358 149 V HA -0.212 3.907 4.120 -0.001 0.000 0.246 149 V C 2.510 178.489 176.094 -0.190 0.000 1.047 149 V CA 1.543 63.638 62.300 -0.342 0.000 1.035 149 V CB -0.369 31.147 31.823 -0.512 0.000 0.658 149 V HN 0.243 nan 8.190 nan 0.000 0.452 150 Q N 0.104 119.802 119.800 -0.169 0.000 2.050 150 Q HA -0.239 4.100 4.340 -0.001 0.000 0.202 150 Q C 2.205 178.111 176.000 -0.156 0.000 0.980 150 Q CA 1.737 57.470 55.803 -0.117 0.000 0.840 150 Q CB -0.370 28.315 28.738 -0.088 0.000 0.898 150 Q HN 0.714 nan 8.270 nan 0.000 0.424 151 E N 0.495 120.595 120.200 -0.167 0.000 2.265 151 E HA -0.099 4.250 4.350 -0.001 0.000 0.196 151 E C 1.347 177.689 176.600 -0.432 0.000 0.996 151 E CA 0.795 57.052 56.400 -0.237 0.000 0.832 151 E CB -0.020 29.606 29.700 -0.123 0.000 0.756 151 E HN 0.280 nan 8.360 nan 0.000 0.491 152 A N 0.398 123.059 122.820 -0.265 0.000 2.278 152 A HA -0.029 4.290 4.320 -0.001 0.000 0.212 152 A C -0.246 177.245 177.584 -0.155 0.000 1.213 152 A CA 0.045 51.973 52.037 -0.181 0.000 0.840 152 A CB -0.317 18.705 19.000 0.036 0.000 0.866 152 A HN 0.326 nan 8.150 nan 0.000 0.489 153 H N -2.172 116.905 119.070 0.010 0.000 2.936 153 H HA -0.136 4.419 4.556 -0.002 0.000 0.276 153 H C -0.307 175.025 175.328 0.005 0.000 1.216 153 H CA 1.066 57.117 56.048 0.005 0.000 1.132 153 H CB -2.185 27.582 29.762 0.009 0.000 1.303 153 H HN 0.469 nan 8.280 nan 0.000 0.370 154 L N 0.980 122.229 121.223 0.044 0.000 2.334 154 L HA 0.432 4.771 4.340 -0.001 0.000 0.272 154 L C 1.317 178.190 176.870 0.004 0.000 1.020 154 L CA -0.418 54.442 54.840 0.034 0.000 0.812 154 L CB 1.868 43.936 42.059 0.015 0.000 1.264 154 L HN 0.234 nan 8.230 nan 0.000 0.439 155 T N -2.873 111.688 114.554 0.012 0.000 2.881 155 T HA 0.153 4.502 4.350 -0.001 0.000 0.278 155 T C 0.754 175.440 174.700 -0.023 0.000 0.982 155 T CA -0.546 61.551 62.100 -0.005 0.000 0.989 155 T CB 1.661 70.530 68.868 0.001 0.000 1.058 155 T HN 0.651 nan 8.240 nan 0.000 0.529 156 E N 0.215 120.399 120.200 -0.026 0.000 2.209 156 E HA -0.164 4.185 4.350 -0.001 0.000 0.196 156 E C 1.331 177.905 176.600 -0.044 0.000 0.993 156 E CA 1.614 57.999 56.400 -0.023 0.000 0.819 156 E CB -0.441 29.251 29.700 -0.013 0.000 0.745 156 E HN 0.686 nan 8.360 nan 0.000 0.477 157 D N -0.015 120.348 120.400 -0.061 0.000 2.347 157 D HA -0.069 4.570 4.640 -0.001 0.000 0.215 157 D C 0.836 177.014 176.300 -0.203 0.000 0.976 157 D CA 0.514 54.443 54.000 -0.118 0.000 0.884 157 D CB 0.107 40.860 40.800 -0.078 0.000 0.915 157 D HN 0.421 nan 8.370 nan 0.000 0.526 158 Q N 0.104 119.844 119.800 -0.101 0.000 2.246 158 Q HA 0.235 4.574 4.340 -0.001 0.000 0.202 158 Q C 0.202 176.242 176.000 0.067 0.000 0.883 158 Q CA -0.003 55.804 55.803 0.007 0.000 0.952 158 Q CB 1.064 29.878 28.738 0.126 0.000 1.078 158 Q HN 0.221 nan 8.270 nan 0.000 0.493 159 I N 1.266 121.773 120.570 -0.106 0.000 2.321 159 I HA 0.248 4.417 4.170 -0.001 0.000 0.291 159 I C -0.859 175.203 176.117 -0.092 0.000 0.998 159 I CA -0.635 60.699 61.300 0.056 0.000 1.227 159 I CB 0.687 38.743 38.000 0.092 0.000 1.368 159 I HN -0.067 nan 8.210 nan 0.000 0.466 160 F N 5.907 125.887 119.950 0.051 0.000 2.426 160 F HA 0.406 4.933 4.527 -0.002 0.000 0.348 160 F C -0.282 175.504 175.800 -0.023 0.000 1.124 160 F CA -0.795 57.215 58.000 0.017 0.000 1.008 160 F CB 0.657 39.615 39.000 -0.070 0.000 1.139 160 F HN 0.243 nan 8.300 nan 0.000 0.452 161 Y N 2.882 123.254 120.300 0.120 0.000 2.316 161 Y HA 0.401 4.951 4.550 -0.001 0.000 0.331 161 Y C -0.077 175.845 175.900 0.037 0.000 1.083 161 Y CA -0.438 57.740 58.100 0.130 0.000 1.206 161 Y CB 0.576 39.073 38.460 0.062 0.000 1.195 161 Y HN 0.384 nan 8.280 nan 0.000 0.497 162 F N 3.790 123.791 119.950 0.085 0.000 2.380 162 F HA 0.445 4.971 4.527 -0.001 0.000 0.321 162 F C -1.699 174.095 175.800 -0.010 0.000 1.103 162 F CA -2.592 55.424 58.000 0.026 0.000 1.067 162 F CB 0.053 39.040 39.000 -0.022 0.000 1.265 162 F HN 0.367 nan 8.300 nan 0.000 0.517 163 P HA 0.030 nan 4.420 nan 0.000 0.266 163 P C -0.398 176.750 177.300 -0.253 0.000 1.193 163 P CA 0.202 63.221 63.100 -0.134 0.000 0.770 163 P CB 0.449 32.058 31.700 -0.153 0.000 0.836 164 K N 1.327 121.398 120.400 -0.549 0.000 2.373 164 K HA 0.154 4.473 4.320 -0.001 0.000 0.202 164 K C -0.486 175.901 176.600 -0.355 0.000 1.025 164 K CA 0.083 56.133 56.287 -0.395 0.000 1.115 164 K CB 0.123 32.303 32.500 -0.533 0.000 0.858 164 K HN 0.511 nan 8.250 nan 0.000 0.525 165 Y N -2.416 117.933 120.300 0.081 0.000 2.609 165 Y HA 0.490 5.039 4.550 -0.001 0.000 0.336 165 Y C 0.736 176.578 175.900 -0.098 0.000 1.129 165 Y CA -1.508 56.652 58.100 0.099 0.000 1.040 165 Y CB 0.966 39.475 38.460 0.083 0.000 1.310 165 Y HN 0.013 nan 8.280 nan 0.000 0.460 166 G N -0.031 108.883 108.800 0.191 0.000 2.132 166 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.228 166 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.228 166 G C -0.539 174.365 174.900 0.007 0.000 1.000 166 G CA -0.579 44.564 45.100 0.071 0.000 0.693 166 G HN 0.460 nan 8.290 nan 0.000 0.515 167 F N 0.421 120.433 119.950 0.104 0.000 2.444 167 F HA 0.546 5.072 4.527 -0.002 0.000 0.331 167 F C 1.527 177.359 175.800 0.053 0.000 1.167 167 F CA 0.304 58.353 58.000 0.082 0.000 1.262 167 F CB 0.815 39.852 39.000 0.062 0.000 1.196 167 F HN 0.580 nan 8.300 nan 0.000 0.583 168 c N 0.135 118.879 118.600 0.240 0.000 2.985 168 c HA 0.665 5.234 4.570 -0.001 0.000 0.314 168 c C -0.459 173.594 174.090 -0.063 0.000 1.215 168 c CA -0.837 55.547 56.329 0.091 0.000 1.414 168 c CB 1.300 43.870 42.510 0.101 0.000 1.842 168 c HN 1.011 nan 8.230 nan 0.000 0.477 169 E N 1.319 121.331 120.200 -0.313 0.000 3.191 169 E HA 0.589 4.938 4.350 -0.001 0.000 0.192 169 E C -0.297 175.614 176.600 -1.149 0.000 0.972 169 E CA -0.106 55.706 56.400 -0.981 0.000 1.266 169 E CB 0.793 30.157 29.700 -0.560 0.000 1.076 169 E HN 1.405 nan 8.360 nan 0.000 0.462 170 A N 0.505 123.002 122.820 -0.539 0.000 2.547 170 A HA 0.740 5.059 4.320 -0.001 0.000 0.298 170 A C -1.409 176.250 177.584 0.125 0.000 1.062 170 A CA -0.234 51.730 52.037 -0.122 0.000 0.748 170 A CB 1.425 20.370 19.000 -0.092 0.000 1.288 170 A HN 0.402 nan 8.150 nan 0.000 0.396 171 A N 1.823 124.787 122.820 0.241 0.000 2.469 171 A HA 0.857 5.176 4.320 -0.001 0.000 0.299 171 A C -0.526 177.122 177.584 0.105 0.000 1.098 171 A CA -0.147 51.987 52.037 0.162 0.000 0.737 171 A CB 0.944 20.057 19.000 0.189 0.000 1.312 171 A HN 1.236 nan 8.150 nan 0.000 0.414 172 D N -0.334 120.121 120.400 0.092 0.000 2.423 172 D HA 0.243 4.882 4.640 -0.001 0.000 0.255 172 D C 1.184 177.446 176.300 -0.064 0.000 1.174 172 D CA 0.017 54.043 54.000 0.043 0.000 1.008 172 D CB 0.274 41.146 40.800 0.119 0.000 1.101 172 D HN 0.620 nan 8.370 nan 0.000 0.516 173 Q N -0.748 118.911 119.800 -0.235 0.000 2.297 173 Q HA -0.157 4.182 4.340 -0.001 0.000 0.208 173 Q C 1.104 176.791 176.000 -0.520 0.000 0.981 173 Q CA 1.239 56.801 55.803 -0.400 0.000 0.876 173 Q CB -0.600 27.812 28.738 -0.542 0.000 0.921 173 Q HN 0.552 nan 8.270 nan 0.000 0.446 174 F N 0.267 120.059 119.950 -0.263 0.000 2.780 174 F HA 0.082 4.609 4.527 -0.001 0.000 0.299 174 F C 0.936 176.247 175.800 -0.814 0.000 1.146 174 F CA 0.295 57.999 58.000 -0.493 0.000 1.428 174 F CB 0.324 38.968 39.000 -0.594 0.000 1.115 174 F HN 0.184 nan 8.300 nan 0.000 0.583 175 H N -0.464 118.520 119.070 -0.144 0.000 2.587 175 H HA 0.414 4.969 4.556 -0.002 0.000 0.245 175 H C -0.776 174.524 175.328 -0.047 0.000 1.238 175 H CA -0.011 55.837 56.048 -0.333 0.000 0.963 175 H CB 0.237 29.531 29.762 -0.780 0.000 1.904 175 H HN -0.129 nan 8.280 nan 0.000 0.584 176 V N 2.350 122.296 119.914 0.053 0.000 2.487 176 V HA 0.192 4.311 4.120 -0.001 0.000 0.298 176 V C -0.412 175.726 176.094 0.074 0.000 1.028 176 V CA -0.834 61.500 62.300 0.056 0.000 0.860 176 V CB 2.672 34.491 31.823 -0.006 0.000 0.991 176 V HN 0.145 nan 8.190 nan 0.000 0.427 177 L N 4.523 125.797 121.223 0.084 0.000 2.318 177 L HA 0.631 4.970 4.340 -0.001 0.000 0.277 177 L C -0.597 176.288 176.870 0.026 0.000 1.008 177 L CA -0.126 54.757 54.840 0.071 0.000 0.846 177 L CB 1.288 43.408 42.059 0.101 0.000 1.220 177 L HN 0.732 nan 8.230 nan 0.000 0.423 178 D N 2.925 123.335 120.400 0.017 0.000 2.313 178 D HA 0.209 4.848 4.640 -0.001 0.000 0.239 178 D C 0.110 176.417 176.300 0.012 0.000 1.142 178 D CA 0.153 54.157 54.000 0.006 0.000 0.847 178 D CB 0.974 41.776 40.800 0.002 0.000 1.082 178 D HN 0.660 nan 8.370 nan 0.000 0.480 179 E N 2.376 122.584 120.200 0.013 0.000 2.451 179 E HA 0.151 4.500 4.350 -0.001 0.000 0.194 179 E C -0.094 176.518 176.600 0.019 0.000 1.027 179 E CA -0.255 56.155 56.400 0.016 0.000 0.914 179 E CB 0.930 30.641 29.700 0.019 0.000 1.054 179 E HN 0.276 nan 8.360 nan 0.000 0.461 180 V N 0.000 119.925 119.914 0.018 0.000 2.409 180 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 180 V CA 0.000 62.312 62.300 0.021 0.000 1.235 180 V CB 0.000 31.836 31.823 0.022 0.000 1.184 180 V HN 0.000 nan 8.190 nan 0.000 0.556