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 13gs_1_B DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASCLYGQ DATA SEQUENCE LPKFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYISLIYTNY EAGKDDYVKA LPGQLKPFET LLSQNQGGKT FIVGDQISFA DATA SEQUENCE DYNLLDLLLI HEVLAPGCLD AFPLLSAYVG RLSARPKLKA FLASPEYVNL DATA SEQUENCE PINGNGKQ 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.102 177.300 -0.329 0.000 1.155 2 P CA 0.000 62.906 63.100 -0.323 0.000 0.800 2 P CB 0.000 31.594 31.700 -0.176 0.000 0.726 3 Y N 0.374 120.636 120.300 -0.063 0.000 2.323 3 Y HA 0.667 5.219 4.550 0.005 0.000 0.331 3 Y C 0.853 176.673 175.900 -0.133 0.000 1.092 3 Y CA -0.294 57.696 58.100 -0.184 0.000 1.150 3 Y CB 2.071 40.552 38.460 0.035 0.000 1.200 3 Y HN 0.171 nan 8.280 nan 0.000 0.472 4 T N 2.969 117.416 114.554 -0.178 0.000 2.991 4 T HA 0.442 4.795 4.350 0.005 0.000 0.303 4 T C -1.233 173.421 174.700 -0.076 0.000 1.015 4 T CA -0.707 61.364 62.100 -0.049 0.000 1.007 4 T CB 1.165 69.983 68.868 -0.083 0.000 1.034 4 T HN 0.510 nan 8.240 nan 0.000 0.446 5 V N 3.227 123.239 119.914 0.163 0.000 2.417 5 V HA 0.828 4.951 4.120 0.005 0.000 0.291 5 V C -0.862 175.322 176.094 0.150 0.000 1.024 5 V CA -0.505 61.915 62.300 0.199 0.000 0.861 5 V CB 1.382 33.344 31.823 0.232 0.000 0.985 5 V HN 0.648 nan 8.190 nan 0.000 0.436 6 V N 8.014 127.986 119.914 0.097 0.000 2.347 6 V HA 0.630 4.753 4.120 0.005 0.000 0.280 6 V C -0.560 175.592 176.094 0.098 0.000 1.021 6 V CA -0.274 62.069 62.300 0.071 0.000 0.847 6 V CB 0.784 32.625 31.823 0.031 0.000 0.990 6 V HN 0.969 nan 8.190 nan 0.000 0.444 7 Y N 4.312 124.529 120.300 -0.139 0.000 2.725 7 Y HA 0.619 5.171 4.550 0.004 0.000 0.333 7 Y C -0.817 174.924 175.900 -0.266 0.000 1.242 7 Y CA -1.930 56.008 58.100 -0.269 0.000 1.059 7 Y CB 1.473 39.882 38.460 -0.085 0.000 1.306 7 Y HN 0.476 nan 8.280 nan 0.000 0.454 8 F N 3.952 123.500 119.950 -0.670 0.000 2.444 8 F HA 0.330 4.859 4.527 0.004 0.000 0.331 8 F C -1.571 174.054 175.800 -0.292 0.000 1.167 8 F CA -1.925 55.768 58.000 -0.511 0.000 1.262 8 F CB 0.063 38.643 39.000 -0.699 0.000 1.196 8 F HN 0.194 nan 8.300 nan 0.000 0.583 9 P HA 0.085 nan 4.420 nan 0.000 0.232 9 P C -0.829 176.501 177.300 0.049 0.000 1.738 9 P CA 0.372 63.510 63.100 0.064 0.000 0.948 9 P CB -0.403 31.328 31.700 0.052 0.000 1.943 10 V N -2.160 117.798 119.914 0.074 0.000 3.141 10 V HA 0.487 4.610 4.120 0.005 0.000 0.312 10 V C 1.390 177.620 176.094 0.227 0.000 1.157 10 V CA -1.189 61.168 62.300 0.095 0.000 1.041 10 V CB 2.375 34.237 31.823 0.066 0.000 1.071 10 V HN -0.103 nan 8.190 nan 0.000 0.441 11 R N 1.190 121.782 120.500 0.154 0.000 2.052 11 R HA 0.280 4.623 4.340 0.005 0.000 0.226 11 R C 1.729 178.191 176.300 0.270 0.000 1.145 11 R CA 1.238 57.436 56.100 0.163 0.000 0.952 11 R CB -0.820 29.490 30.300 0.017 0.000 0.847 11 R HN 1.335 nan 8.270 nan 0.000 0.431 12 G N 1.376 110.330 108.800 0.257 0.000 2.660 12 G HA2 -0.415 3.548 3.960 0.005 0.000 0.338 12 G HA3 -0.415 3.548 3.960 0.005 0.000 0.338 12 G C 0.541 175.552 174.900 0.185 0.000 1.336 12 G CA 0.964 46.245 45.100 0.302 0.000 0.990 12 G HN 0.402 nan 8.290 nan 0.000 0.537 13 R N -0.892 119.697 120.500 0.150 0.000 2.339 13 R HA 0.151 4.494 4.340 0.005 0.000 0.199 13 R C 2.021 178.188 176.300 -0.222 0.000 1.018 13 R CA 0.788 56.868 56.100 -0.034 0.000 1.036 13 R CB -0.388 29.901 30.300 -0.020 0.000 0.899 13 R HN 0.384 nan 8.270 nan 0.000 0.473 14 C N -0.804 118.313 119.300 -0.304 0.000 2.926 14 C HA 0.281 4.744 4.460 0.005 0.000 0.272 14 C C 2.485 177.419 174.990 -0.093 0.000 1.249 14 C CA -0.146 58.683 59.018 -0.315 0.000 1.691 14 C CB -0.066 27.402 27.740 -0.453 0.000 1.983 14 C HN 0.551 nan 8.230 nan 0.000 0.615 15 A N 1.237 124.076 122.820 0.032 0.000 1.883 15 A HA -0.064 4.259 4.320 0.005 0.000 0.217 15 A C 2.361 179.998 177.584 0.088 0.000 1.186 15 A CA 2.266 54.400 52.037 0.162 0.000 0.624 15 A CB -0.884 18.243 19.000 0.212 0.000 0.822 15 A HN 0.558 nan 8.150 nan 0.000 0.444 16 A N 0.112 122.936 122.820 0.007 0.000 1.902 16 A HA 0.006 4.329 4.320 0.005 0.000 0.217 16 A C 2.147 179.620 177.584 -0.185 0.000 1.181 16 A CA 1.743 53.763 52.037 -0.028 0.000 0.623 16 A CB -0.813 18.187 19.000 -0.001 0.000 0.818 16 A HN 1.089 nan 8.150 nan 0.000 0.443 17 L N -2.081 118.980 121.223 -0.270 0.000 2.141 17 L HA 0.050 4.393 4.340 0.005 0.000 0.209 17 L C 2.148 178.655 176.870 -0.604 0.000 1.094 17 L CA 1.855 56.426 54.840 -0.449 0.000 0.763 17 L CB -0.590 41.169 42.059 -0.500 0.000 0.908 17 L HN 0.156 nan 8.230 nan 0.000 0.437 18 R N -0.199 120.004 120.500 -0.495 0.000 2.092 18 R HA 0.054 4.397 4.340 0.005 0.000 0.231 18 R C 2.274 178.090 176.300 -0.807 0.000 1.119 18 R CA 1.870 57.560 56.100 -0.684 0.000 0.970 18 R CB -0.442 29.796 30.300 -0.104 0.000 0.864 18 R HN 0.420 nan 8.270 nan 0.000 0.440 19 M N 0.355 119.672 119.600 -0.471 0.000 2.159 19 M HA -0.162 4.321 4.480 0.005 0.000 0.263 19 M C 2.333 178.208 176.300 -0.708 0.000 1.063 19 M CA 1.450 56.489 55.300 -0.435 0.000 1.110 19 M CB -0.319 32.247 32.600 -0.056 0.000 1.374 19 M HN 0.223 nan 8.290 nan 0.000 0.411 20 L N 0.750 121.395 121.223 -0.963 0.000 1.994 20 L HA -0.226 4.117 4.340 0.005 0.000 0.208 20 L C 2.287 178.679 176.870 -0.798 0.000 1.071 20 L CA 1.470 55.509 54.840 -1.335 0.000 0.745 20 L CB -0.227 41.244 42.059 -0.980 0.000 0.892 20 L HN 0.253 nan 8.230 nan 0.000 0.431 21 L N -0.341 120.433 121.223 -0.748 0.000 2.012 21 L HA -0.227 4.116 4.340 0.005 0.000 0.210 21 L C 2.837 179.517 176.870 -0.318 0.000 1.073 21 L CA 1.255 55.744 54.840 -0.586 0.000 0.748 21 L CB -0.884 40.591 42.059 -0.972 0.000 0.891 21 L HN 0.394 nan 8.230 nan 0.000 0.431 22 A N -0.049 122.520 122.820 -0.417 0.000 1.858 22 A HA -0.301 4.021 4.320 0.005 0.000 0.216 22 A C 1.989 179.508 177.584 -0.109 0.000 1.190 22 A CA 2.220 54.152 52.037 -0.174 0.000 0.617 22 A CB -0.773 17.893 19.000 -0.557 0.000 0.827 22 A HN 0.421 nan 8.150 nan 0.000 0.443 23 D N -1.114 119.181 120.400 -0.176 0.000 2.178 23 D HA -0.115 4.528 4.640 0.005 0.000 0.201 23 D C 1.778 178.066 176.300 -0.021 0.000 0.980 23 D CA 1.003 54.979 54.000 -0.039 0.000 0.842 23 D CB 0.002 40.843 40.800 0.067 0.000 0.948 23 D HN 0.316 nan 8.370 nan 0.000 0.472 24 Q N -0.666 119.082 119.800 -0.087 0.000 2.403 24 Q HA 0.188 4.531 4.340 0.005 0.000 0.203 24 Q C 1.246 177.249 176.000 0.006 0.000 0.932 24 Q CA 0.681 56.461 55.803 -0.039 0.000 0.945 24 Q CB 0.554 29.242 28.738 -0.084 0.000 1.045 24 Q HN 0.382 nan 8.270 nan 0.000 0.511 25 G N 1.382 110.196 108.800 0.024 0.000 2.176 25 G HA2 -0.226 3.737 3.960 0.005 0.000 0.252 25 G HA3 -0.226 3.737 3.960 0.005 0.000 0.252 25 G C 0.021 174.981 174.900 0.100 0.000 1.024 25 G CA 0.088 45.225 45.100 0.061 0.000 0.755 25 G HN 0.194 nan 8.290 nan 0.000 0.507 26 Q N 0.141 120.025 119.800 0.140 0.000 2.227 26 Q HA 0.633 4.976 4.340 0.005 0.000 0.245 26 Q C 0.239 176.462 176.000 0.372 0.000 0.926 26 Q CA -0.170 55.778 55.803 0.242 0.000 0.895 26 Q CB 1.676 30.585 28.738 0.284 0.000 1.230 26 Q HN 0.361 nan 8.270 nan 0.000 0.450 27 S N 1.478 117.380 115.700 0.336 0.000 2.565 27 S HA 0.751 5.224 4.470 0.005 0.000 0.290 27 S C -0.630 174.258 174.600 0.480 0.000 1.150 27 S CA -0.844 57.521 58.200 0.276 0.000 1.058 27 S CB 0.700 63.955 63.200 0.092 0.000 1.032 27 S HN 0.615 nan 8.310 nan 0.000 0.510 28 W N 0.918 122.282 121.300 0.107 0.000 3.074 28 W HA 0.779 5.442 4.660 0.005 0.000 0.332 28 W C -1.464 175.096 176.519 0.068 0.000 1.253 28 W CA -1.095 56.328 57.345 0.129 0.000 1.180 28 W CB 0.795 30.356 29.460 0.168 0.000 1.445 28 W HN 0.526 nan 8.180 nan 0.000 0.573 29 K N 1.599 122.116 120.400 0.195 0.000 2.221 29 K HA 0.392 4.714 4.320 0.005 0.000 0.258 29 K C -0.770 175.931 176.600 0.168 0.000 0.944 29 K CA -0.202 56.114 56.287 0.047 0.000 0.823 29 K CB 1.598 34.117 32.500 0.031 0.000 1.113 29 K HN 0.442 nan 8.250 nan 0.000 0.431 30 E N 3.144 123.402 120.200 0.097 0.000 2.175 30 E HA 0.181 4.533 4.350 0.005 0.000 0.278 30 E C -0.756 175.908 176.600 0.106 0.000 0.969 30 E CA -0.555 55.951 56.400 0.177 0.000 0.796 30 E CB 1.578 31.384 29.700 0.176 0.000 1.104 30 E HN 0.528 nan 8.360 nan 0.000 0.395 31 E N 2.367 122.632 120.200 0.109 0.000 2.149 31 E HA 0.232 4.585 4.350 0.005 0.000 0.255 31 E C -0.637 176.006 176.600 0.071 0.000 0.888 31 E CA -0.633 55.809 56.400 0.070 0.000 0.742 31 E CB 1.843 31.575 29.700 0.053 0.000 1.164 31 E HN 0.178 nan 8.360 nan 0.000 0.422 32 V N 3.232 123.185 119.914 0.065 0.000 2.555 32 V HA 0.128 4.251 4.120 0.005 0.000 0.286 32 V C 0.391 176.509 176.094 0.041 0.000 1.044 32 V CA -0.446 61.888 62.300 0.057 0.000 1.026 32 V CB 1.363 33.224 31.823 0.064 0.000 0.981 32 V HN 0.307 nan 8.190 nan 0.000 0.480 33 V N 4.977 124.893 119.914 0.003 0.000 2.334 33 V HA 0.348 4.471 4.120 0.005 0.000 0.281 33 V C 0.530 176.709 176.094 0.141 0.000 1.016 33 V CA -0.486 61.832 62.300 0.029 0.000 0.832 33 V CB 1.769 33.509 31.823 -0.138 0.000 0.999 33 V HN 1.061 nan 8.190 nan 0.000 0.439 34 T N 1.624 116.274 114.554 0.160 0.000 2.882 34 T HA 0.268 4.621 4.350 0.005 0.000 0.287 34 T C 1.272 176.114 174.700 0.238 0.000 1.014 34 T CA -0.099 62.100 62.100 0.166 0.000 1.049 34 T CB 1.790 70.723 68.868 0.109 0.000 1.001 34 T HN 0.278 nan 8.240 nan 0.000 0.525 35 V N 1.612 121.629 119.914 0.172 0.000 2.453 35 V HA -0.190 3.933 4.120 0.005 0.000 0.252 35 V C 2.264 178.477 176.094 0.199 0.000 1.068 35 V CA 2.339 64.742 62.300 0.171 0.000 1.070 35 V CB -0.963 30.887 31.823 0.045 0.000 0.664 35 V HN 0.987 nan 8.190 nan 0.000 0.461 36 E N -0.158 120.127 120.200 0.141 0.000 2.017 36 E HA -0.179 4.174 4.350 0.005 0.000 0.193 36 E C 2.229 178.910 176.600 0.135 0.000 0.997 36 E CA 2.048 58.514 56.400 0.110 0.000 0.804 36 E CB -0.746 29.000 29.700 0.076 0.000 0.757 36 E HN 0.601 nan 8.360 nan 0.000 0.448 37 T N 0.690 115.339 114.554 0.159 0.000 2.699 37 T HA -0.223 4.130 4.350 0.005 0.000 0.268 37 T C 1.276 176.111 174.700 0.225 0.000 1.036 37 T CA 1.253 63.451 62.100 0.163 0.000 1.147 37 T CB -0.411 68.557 68.868 0.166 0.000 0.862 37 T HN 0.381 nan 8.240 nan 0.000 0.446 38 W N 1.689 123.054 121.300 0.108 0.000 2.379 38 W HA -0.108 4.554 4.660 0.004 0.000 0.307 38 W C 1.948 178.522 176.519 0.091 0.000 1.200 38 W CA 0.970 58.399 57.345 0.139 0.000 1.297 38 W CB -0.176 29.462 29.460 0.295 0.000 1.140 38 W HN 0.329 nan 8.180 nan 0.000 0.507 39 Q N 0.066 119.951 119.800 0.143 0.000 2.500 39 Q HA -0.191 4.152 4.340 0.005 0.000 0.213 39 Q C 1.997 177.965 176.000 -0.053 0.000 0.974 39 Q CA 0.821 56.626 55.803 0.003 0.000 0.918 39 Q CB -0.205 28.572 28.738 0.065 0.000 0.980 39 Q HN 0.326 nan 8.270 nan 0.000 0.505 40 E N -0.234 119.944 120.200 -0.036 0.000 2.150 40 E HA -0.162 4.191 4.350 0.005 0.000 0.193 40 E C 1.268 177.808 176.600 -0.100 0.000 0.985 40 E CA 1.274 57.648 56.400 -0.044 0.000 0.814 40 E CB 0.149 29.843 29.700 -0.010 0.000 0.752 40 E HN 0.461 nan 8.360 nan 0.000 0.466 41 G N 0.122 108.807 108.800 -0.192 0.000 2.308 41 G HA2 -0.392 3.571 3.960 0.005 0.000 0.221 41 G HA3 -0.392 3.571 3.960 0.005 0.000 0.221 41 G C 1.340 176.110 174.900 -0.216 0.000 1.032 41 G CA 1.129 46.084 45.100 -0.241 0.000 0.623 41 G HN 0.474 nan 8.290 nan 0.000 0.506 42 S N 0.718 116.339 115.700 -0.133 0.000 2.356 42 S HA 0.090 4.563 4.470 0.005 0.000 0.223 42 S C 2.279 176.828 174.600 -0.085 0.000 1.032 42 S CA 1.530 59.677 58.200 -0.089 0.000 1.005 42 S CB -0.360 62.814 63.200 -0.044 0.000 0.867 42 S HN 0.721 nan 8.310 nan 0.000 0.449 43 L N 1.443 122.622 121.223 -0.075 0.000 2.017 43 L HA -0.107 4.235 4.340 0.005 0.000 0.208 43 L C 2.865 179.695 176.870 -0.067 0.000 1.073 43 L CA 2.029 56.874 54.840 0.008 0.000 0.745 43 L CB -0.549 41.598 42.059 0.147 0.000 0.894 43 L HN 0.435 nan 8.230 nan 0.000 0.432 44 K N -0.080 120.055 120.400 -0.443 0.000 2.044 44 K HA -0.242 4.081 4.320 0.005 0.000 0.210 44 K C 1.911 178.380 176.600 -0.218 0.000 1.049 44 K CA 1.745 57.657 56.287 -0.625 0.000 0.927 44 K CB -0.166 31.682 32.500 -1.087 0.000 0.713 44 K HN 0.420 nan 8.250 nan 0.000 0.443 45 A N 0.660 123.363 122.820 -0.195 0.000 2.019 45 A HA -0.134 4.189 4.320 0.005 0.000 0.219 45 A C 1.981 179.519 177.584 -0.077 0.000 1.164 45 A CA 2.073 54.040 52.037 -0.117 0.000 0.644 45 A CB -0.475 18.462 19.000 -0.104 0.000 0.805 45 A HN 0.572 nan 8.150 nan 0.000 0.449 46 S N -2.030 113.643 115.700 -0.044 0.000 2.528 46 S HA 0.062 4.535 4.470 0.005 0.000 0.219 46 S C 0.589 175.187 174.600 -0.003 0.000 0.985 46 S CA 0.071 58.266 58.200 -0.008 0.000 0.914 46 S CB -0.950 62.270 63.200 0.034 0.000 0.776 46 S HN 0.411 nan 8.310 nan 0.000 0.526 47 C N 2.788 122.082 119.300 -0.011 0.000 2.576 47 C HA 0.366 4.829 4.460 0.005 0.000 0.401 47 C C 1.896 176.591 174.990 -0.491 0.000 1.314 47 C CA -0.747 58.171 59.018 -0.167 0.000 1.855 47 C CB -0.169 27.647 27.740 0.127 0.000 2.537 47 C HN 0.630 nan 8.230 nan 0.000 0.578 48 L N 3.851 124.435 121.223 -1.064 0.000 2.010 48 L HA -0.199 4.144 4.340 0.005 0.000 0.219 48 L C 1.313 177.771 176.870 -0.688 0.000 1.077 48 L CA 2.368 56.685 54.840 -0.871 0.000 0.773 48 L CB -0.516 40.883 42.059 -1.100 0.000 0.892 48 L HN 0.794 nan 8.230 nan 0.000 0.436 49 Y N -0.408 119.720 120.300 -0.286 0.000 2.658 49 Y HA 0.472 5.023 4.550 0.002 0.000 0.276 49 Y C 1.559 177.450 175.900 -0.015 0.000 1.167 49 Y CA -0.198 57.843 58.100 -0.097 0.000 1.230 49 Y CB -0.187 38.248 38.460 -0.041 0.000 1.144 49 Y HN 0.260 nan 8.280 nan 0.000 0.529 50 G N 0.668 109.508 108.800 0.066 0.000 2.225 50 G HA2 -0.262 3.701 3.960 0.005 0.000 0.267 50 G HA3 -0.262 3.701 3.960 0.005 0.000 0.267 50 G C -0.070 175.076 174.900 0.409 0.000 1.024 50 G CA 0.245 45.443 45.100 0.163 0.000 0.784 50 G HN 0.434 nan 8.290 nan 0.000 0.507 51 Q N -1.530 118.507 119.800 0.394 0.000 2.501 51 Q HA 0.754 5.097 4.340 0.005 0.000 0.288 51 Q C -0.223 175.975 176.000 0.329 0.000 1.051 51 Q CA -0.997 55.047 55.803 0.402 0.000 0.788 51 Q CB 2.008 30.917 28.738 0.284 0.000 1.469 51 Q HN 0.224 nan 8.270 nan 0.000 0.416 52 L N 1.658 122.948 121.223 0.112 0.000 2.332 52 L HA 0.624 4.966 4.340 0.005 0.000 0.269 52 L C -2.066 174.929 176.870 0.207 0.000 1.016 52 L CA -2.045 52.843 54.840 0.079 0.000 0.809 52 L CB 1.242 43.092 42.059 -0.347 0.000 1.280 52 L HN 0.448 nan 8.230 nan 0.000 0.447 53 P HA 0.123 nan 4.420 nan 0.000 0.272 53 P C -1.510 175.826 177.300 0.060 0.000 1.230 53 P CA -0.392 62.733 63.100 0.042 0.000 0.788 53 P CB 1.200 32.769 31.700 -0.219 0.000 0.949 54 K N 1.405 121.805 120.400 -0.000 0.000 2.324 54 K HA 0.535 4.857 4.320 0.005 0.000 0.253 54 K C -1.904 174.664 176.600 -0.053 0.000 0.932 54 K CA -0.711 55.464 56.287 -0.188 0.000 0.799 54 K CB 1.190 33.608 32.500 -0.137 0.000 1.154 54 K HN 0.366 nan 8.250 nan 0.000 0.425 55 F N 2.345 122.113 119.950 -0.303 0.000 2.565 55 F HA 0.381 4.911 4.527 0.004 0.000 0.313 55 F C -1.359 174.349 175.800 -0.153 0.000 1.091 55 F CA -0.362 57.530 58.000 -0.181 0.000 0.915 55 F CB 2.245 41.138 39.000 -0.179 0.000 1.208 55 F HN 0.522 nan 8.300 nan 0.000 0.453 56 Q N 3.583 122.966 119.800 -0.695 0.000 2.337 56 Q HA 0.314 4.657 4.340 0.005 0.000 0.270 56 Q C -1.908 173.749 176.000 -0.572 0.000 1.043 56 Q CA -0.960 54.572 55.803 -0.453 0.000 0.794 56 Q CB 2.481 31.062 28.738 -0.262 0.000 1.281 56 Q HN 0.498 nan 8.270 nan 0.000 0.446 57 D N 1.769 122.034 120.400 -0.224 0.000 2.408 57 D HA 0.407 5.050 4.640 0.005 0.000 0.261 57 D C 0.574 176.848 176.300 -0.042 0.000 1.190 57 D CA 0.675 54.668 54.000 -0.012 0.000 0.910 57 D CB 0.601 41.600 40.800 0.331 0.000 1.097 57 D HN 0.722 nan 8.370 nan 0.000 0.522 58 G N 4.605 113.345 108.800 -0.101 0.000 2.565 58 G HA2 -0.315 3.648 3.960 0.005 0.000 0.295 58 G HA3 -0.315 3.648 3.960 0.005 0.000 0.295 58 G C 0.554 175.414 174.900 -0.068 0.000 1.165 58 G CA 0.560 45.614 45.100 -0.077 0.000 0.977 58 G HN 0.596 nan 8.290 nan 0.000 0.546 59 D N 0.615 120.988 120.400 -0.044 0.000 2.368 59 D HA 0.246 4.889 4.640 0.005 0.000 0.218 59 D C 0.999 177.277 176.300 -0.037 0.000 1.112 59 D CA -0.168 53.809 54.000 -0.039 0.000 0.834 59 D CB 0.039 40.824 40.800 -0.026 0.000 0.953 59 D HN 0.503 nan 8.370 nan 0.000 0.505 60 L N 1.318 122.517 121.223 -0.041 0.000 2.278 60 L HA 0.287 4.630 4.340 0.005 0.000 0.287 60 L C -0.746 176.080 176.870 -0.073 0.000 1.072 60 L CA 0.142 54.953 54.840 -0.048 0.000 0.819 60 L CB 1.071 43.099 42.059 -0.052 0.000 1.176 60 L HN -0.129 nan 8.230 nan 0.000 0.435 61 T N 5.608 120.122 114.554 -0.068 0.000 2.771 61 T HA 0.535 4.888 4.350 0.005 0.000 0.281 61 T C -0.427 174.203 174.700 -0.118 0.000 0.982 61 T CA -0.439 61.594 62.100 -0.112 0.000 0.978 61 T CB 1.515 70.333 68.868 -0.084 0.000 0.930 61 T HN 0.206 nan 8.240 nan 0.000 0.447 62 L N 3.129 124.250 121.223 -0.170 0.000 2.323 62 L HA 0.690 5.033 4.340 0.005 0.000 0.265 62 L C -0.997 175.672 176.870 -0.335 0.000 1.012 62 L CA -1.057 53.711 54.840 -0.120 0.000 0.820 62 L CB 1.426 43.463 42.059 -0.036 0.000 1.334 62 L HN 0.633 nan 8.230 nan 0.000 0.427 63 Y N 0.132 120.479 120.300 0.077 0.000 2.609 63 Y HA 0.630 5.185 4.550 0.008 0.000 0.342 63 Y C -0.673 175.284 175.900 0.096 0.000 1.058 63 Y CA -0.833 57.332 58.100 0.107 0.000 1.055 63 Y CB 1.635 40.192 38.460 0.162 0.000 1.292 63 Y HN 0.471 nan 8.280 nan 0.000 0.476 64 Q N 0.116 120.062 119.800 0.244 0.000 2.554 64 Q HA -0.126 4.217 4.340 0.005 0.000 0.224 64 Q C 0.794 176.790 176.000 -0.006 0.000 1.291 64 Q CA 0.581 56.451 55.803 0.113 0.000 0.526 64 Q CB -0.918 27.887 28.738 0.110 0.000 0.663 64 Q HN 1.003 nan 8.270 nan 0.000 0.319 65 S N 1.281 116.955 115.700 -0.043 0.000 2.374 65 S HA -0.205 4.268 4.470 0.005 0.000 0.227 65 S C 1.145 175.661 174.600 -0.141 0.000 1.037 65 S CA 1.600 59.725 58.200 -0.125 0.000 1.024 65 S CB 0.006 63.137 63.200 -0.114 0.000 0.861 65 S HN 0.642 nan 8.310 nan 0.000 0.456 66 N N 1.120 119.769 118.700 -0.085 0.000 2.331 66 N HA -0.008 4.734 4.740 0.005 0.000 0.180 66 N C 1.643 177.064 175.510 -0.149 0.000 1.019 66 N CA 1.489 54.481 53.050 -0.096 0.000 0.881 66 N CB -0.748 37.725 38.487 -0.023 0.000 0.972 66 N HN 0.510 nan 8.380 nan 0.000 0.435 67 T N 1.843 116.337 114.554 -0.101 0.000 2.777 67 T HA 0.055 4.408 4.350 0.005 0.000 0.266 67 T C 2.138 176.742 174.700 -0.160 0.000 1.040 67 T CA 0.547 62.594 62.100 -0.087 0.000 1.141 67 T CB -0.019 68.843 68.868 -0.010 0.000 0.868 67 T HN 0.152 nan 8.240 nan 0.000 0.444 68 I N 0.726 121.156 120.570 -0.232 0.000 2.179 68 I HA -0.140 4.032 4.170 0.005 0.000 0.242 68 I C 2.296 178.142 176.117 -0.451 0.000 1.088 68 I CA 1.180 62.236 61.300 -0.406 0.000 1.357 68 I CB -0.413 37.237 38.000 -0.583 0.000 1.051 68 I HN 0.189 nan 8.210 nan 0.000 0.409 69 L N 0.186 121.151 121.223 -0.430 0.000 2.017 69 L HA -0.215 4.128 4.340 0.005 0.000 0.208 69 L C 2.829 179.211 176.870 -0.813 0.000 1.073 69 L CA 1.515 56.051 54.840 -0.507 0.000 0.745 69 L CB -0.505 41.344 42.059 -0.349 0.000 0.894 69 L HN 0.186 nan 8.230 nan 0.000 0.432 70 R N -1.335 118.677 120.500 -0.814 0.000 2.092 70 R HA -0.203 4.140 4.340 0.005 0.000 0.231 70 R C 2.292 178.404 176.300 -0.313 0.000 1.119 70 R CA 1.393 56.997 56.100 -0.827 0.000 0.970 70 R CB -0.462 29.618 30.300 -0.367 0.000 0.864 70 R HN 0.384 nan 8.270 nan 0.000 0.440 71 H N 0.606 119.506 119.070 -0.284 0.000 2.321 71 H HA -0.087 4.472 4.556 0.005 0.000 0.300 71 H C 1.684 176.925 175.328 -0.145 0.000 1.087 71 H CA 1.414 57.374 56.048 -0.148 0.000 1.319 71 H CB -0.024 29.662 29.762 -0.127 0.000 1.379 71 H HN -0.020 nan 8.280 nan 0.000 0.501 72 L N 0.185 121.187 121.223 -0.369 0.000 2.093 72 L HA 0.020 4.362 4.340 0.005 0.000 0.208 72 L C 2.748 179.470 176.870 -0.248 0.000 1.085 72 L CA 1.799 56.412 54.840 -0.377 0.000 0.755 72 L CB -1.424 40.380 42.059 -0.426 0.000 0.904 72 L HN 0.568 nan 8.230 nan 0.000 0.435 73 G N -1.298 107.351 108.800 -0.252 0.000 2.418 73 G HA2 -0.300 3.663 3.960 0.005 0.000 0.217 73 G HA3 -0.300 3.663 3.960 0.005 0.000 0.217 73 G C 1.943 176.926 174.900 0.138 0.000 1.158 73 G CA 0.776 45.854 45.100 -0.038 0.000 0.771 73 G HN 0.277 nan 8.290 nan 0.000 0.545 74 R N 0.053 120.632 120.500 0.131 0.000 2.062 74 R HA -0.052 4.291 4.340 0.005 0.000 0.229 74 R C 3.010 179.306 176.300 -0.008 0.000 1.128 74 R CA 1.944 58.121 56.100 0.127 0.000 0.960 74 R CB -0.382 29.964 30.300 0.077 0.000 0.855 74 R HN 0.474 nan 8.270 nan 0.000 0.432 75 T N -1.684 112.791 114.554 -0.131 0.000 2.985 75 T HA -0.019 4.334 4.350 0.005 0.000 0.266 75 T C 1.386 176.057 174.700 -0.047 0.000 1.076 75 T CA 0.593 62.624 62.100 -0.115 0.000 1.135 75 T CB 0.100 68.836 68.868 -0.220 0.000 0.890 75 T HN 0.049 nan 8.240 nan 0.000 0.480 76 L N 1.053 122.248 121.223 -0.048 0.000 2.607 76 L HA 0.506 4.849 4.340 0.005 0.000 0.228 76 L C 1.718 178.593 176.870 0.009 0.000 1.123 76 L CA 0.434 55.265 54.840 -0.016 0.000 0.890 76 L CB -0.548 41.486 42.059 -0.042 0.000 1.103 76 L HN 0.617 nan 8.230 nan 0.000 0.468 77 G N 0.571 109.390 108.800 0.032 0.000 2.256 77 G HA2 -0.254 3.709 3.960 0.005 0.000 0.272 77 G HA3 -0.254 3.709 3.960 0.005 0.000 0.272 77 G C 0.313 175.250 174.900 0.062 0.000 1.076 77 G CA 0.301 45.432 45.100 0.052 0.000 0.882 77 G HN 0.313 nan 8.290 nan 0.000 0.497 78 L N -0.842 120.442 121.223 0.103 0.000 3.141 78 L HA 0.410 4.753 4.340 0.005 0.000 0.263 78 L C 0.348 177.320 176.870 0.171 0.000 1.312 78 L CA -0.595 54.297 54.840 0.088 0.000 1.012 78 L CB 0.325 42.441 42.059 0.095 0.000 1.408 78 L HN 0.188 nan 8.230 nan 0.000 0.559 79 Y N 1.170 121.524 120.300 0.090 0.000 2.672 79 Y HA 0.539 5.092 4.550 0.004 0.000 0.272 79 Y C 0.905 176.829 175.900 0.040 0.000 1.055 79 Y CA -0.558 57.621 58.100 0.133 0.000 1.151 79 Y CB 0.704 39.268 38.460 0.173 0.000 1.190 79 Y HN 0.322 nan 8.280 nan 0.000 0.574 80 G N 1.310 110.204 108.800 0.157 0.000 2.781 80 G HA2 -0.278 3.685 3.960 0.005 0.000 0.683 80 G HA3 -0.278 3.685 3.960 0.005 0.000 0.683 80 G C 0.620 175.561 174.900 0.068 0.000 1.390 80 G CA -0.143 45.012 45.100 0.092 0.000 0.850 80 G HN 0.463 nan 8.290 nan 0.000 0.557 81 K N -0.458 119.966 120.400 0.040 0.000 2.356 81 K HA 0.305 4.628 4.320 0.005 0.000 0.195 81 K C 0.520 177.133 176.600 0.021 0.000 1.037 81 K CA 1.439 57.742 56.287 0.028 0.000 1.014 81 K CB 0.245 32.758 32.500 0.021 0.000 0.815 81 K HN 0.851 nan 8.250 nan 0.000 0.507 82 D N -0.999 119.414 120.400 0.022 0.000 2.759 82 D HA 0.020 4.663 4.640 0.005 0.000 0.321 82 D C 0.323 176.627 176.300 0.005 0.000 1.267 82 D CA -0.804 53.201 54.000 0.008 0.000 0.933 82 D CB 0.652 41.456 40.800 0.007 0.000 1.431 82 D HN -0.114 nan 8.370 nan 0.000 0.504 83 Q N -0.829 118.966 119.800 -0.007 0.000 2.124 83 Q HA -0.208 4.135 4.340 0.005 0.000 0.202 83 Q C 1.811 177.816 176.000 0.008 0.000 0.977 83 Q CA 1.664 57.459 55.803 -0.013 0.000 0.850 83 Q CB -0.017 28.710 28.738 -0.018 0.000 0.901 83 Q HN 0.603 nan 8.270 nan 0.000 0.429 84 Q N 0.946 120.753 119.800 0.011 0.000 2.084 84 Q HA -0.211 4.132 4.340 0.005 0.000 0.202 84 Q C 1.628 177.645 176.000 0.028 0.000 0.978 84 Q CA 1.372 57.184 55.803 0.017 0.000 0.844 84 Q CB 0.156 28.901 28.738 0.012 0.000 0.898 84 Q HN 0.385 nan 8.270 nan 0.000 0.426 85 E N -0.200 120.020 120.200 0.033 0.000 2.107 85 E HA -0.151 4.202 4.350 0.005 0.000 0.191 85 E C 1.939 178.588 176.600 0.081 0.000 0.982 85 E CA 0.704 57.130 56.400 0.043 0.000 0.809 85 E CB -0.088 29.637 29.700 0.041 0.000 0.756 85 E HN 0.487 nan 8.360 nan 0.000 0.459 86 A N 1.619 124.504 122.820 0.109 0.000 1.908 86 A HA -0.147 4.176 4.320 0.005 0.000 0.218 86 A C 2.390 180.103 177.584 0.215 0.000 1.181 86 A CA 1.743 53.913 52.037 0.221 0.000 0.627 86 A CB -0.548 18.473 19.000 0.035 0.000 0.818 86 A HN 0.291 nan 8.150 nan 0.000 0.445 87 A N -0.381 122.504 122.820 0.108 0.000 1.930 87 A HA 0.016 4.339 4.320 0.005 0.000 0.217 87 A C 2.138 179.767 177.584 0.076 0.000 1.175 87 A CA 1.416 53.508 52.037 0.091 0.000 0.627 87 A CB -0.525 18.505 19.000 0.049 0.000 0.815 87 A HN 0.475 nan 8.150 nan 0.000 0.443 88 L N -0.697 120.558 121.223 0.052 0.000 2.109 88 L HA -0.109 4.234 4.340 0.005 0.000 0.207 88 L C 2.446 179.316 176.870 0.001 0.000 1.086 88 L CA 0.668 55.520 54.840 0.021 0.000 0.760 88 L CB -0.506 41.559 42.059 0.008 0.000 0.910 88 L HN 0.219 nan 8.230 nan 0.000 0.437 89 V N -0.203 119.710 119.914 -0.003 0.000 2.343 89 V HA -0.285 3.837 4.120 0.005 0.000 0.247 89 V C 2.134 178.156 176.094 -0.120 0.000 1.051 89 V CA 1.825 64.039 62.300 -0.143 0.000 1.036 89 V CB -0.447 31.249 31.823 -0.211 0.000 0.654 89 V HN 0.423 nan 8.190 nan 0.000 0.451 90 D N -0.627 119.820 120.400 0.079 0.000 2.117 90 D HA -0.196 4.447 4.640 0.005 0.000 0.197 90 D C 2.067 178.417 176.300 0.083 0.000 0.987 90 D CA 1.543 55.635 54.000 0.152 0.000 0.829 90 D CB -0.225 40.706 40.800 0.218 0.000 0.961 90 D HN 0.384 nan 8.370 nan 0.000 0.460 91 M N 0.295 119.928 119.600 0.055 0.000 2.159 91 M HA -0.160 4.323 4.480 0.005 0.000 0.263 91 M C 1.873 178.196 176.300 0.038 0.000 1.063 91 M CA 1.117 56.439 55.300 0.037 0.000 1.110 91 M CB 0.159 32.769 32.600 0.016 0.000 1.374 91 M HN -0.151 nan 8.290 nan 0.000 0.411 92 V N 0.761 120.690 119.914 0.025 0.000 2.307 92 V HA -0.260 3.863 4.120 0.005 0.000 0.245 92 V C 1.980 178.127 176.094 0.089 0.000 1.045 92 V CA 2.192 64.537 62.300 0.075 0.000 1.024 92 V CB -1.057 30.773 31.823 0.013 0.000 0.651 92 V HN 0.566 nan 8.190 nan 0.000 0.449 93 N N 0.369 119.077 118.700 0.013 0.000 2.104 93 N HA -0.192 4.550 4.740 0.005 0.000 0.190 93 N C 1.467 177.034 175.510 0.094 0.000 1.024 93 N CA 1.631 54.711 53.050 0.049 0.000 0.853 93 N CB -0.187 38.372 38.487 0.120 0.000 1.008 93 N HN 0.419 nan 8.380 nan 0.000 0.424 94 D N -1.009 119.449 120.400 0.096 0.000 2.144 94 D HA -0.049 4.594 4.640 0.005 0.000 0.199 94 D C 1.839 178.200 176.300 0.101 0.000 0.984 94 D CA 1.216 55.269 54.000 0.089 0.000 0.834 94 D CB -0.773 40.070 40.800 0.071 0.000 0.955 94 D HN 0.438 nan 8.370 nan 0.000 0.465 95 G N 0.448 109.326 108.800 0.130 0.000 2.402 95 G HA2 -0.187 3.776 3.960 0.005 0.000 0.216 95 G HA3 -0.187 3.776 3.960 0.005 0.000 0.216 95 G C 1.849 176.931 174.900 0.303 0.000 1.162 95 G CA 0.656 45.867 45.100 0.185 0.000 0.777 95 G HN 0.229 nan 8.290 nan 0.000 0.539 96 V N 0.987 121.049 119.914 0.246 0.000 2.295 96 V HA -0.173 3.950 4.120 0.005 0.000 0.246 96 V C 2.682 178.829 176.094 0.088 0.000 1.049 96 V CA 2.343 64.687 62.300 0.072 0.000 1.024 96 V CB -0.337 31.448 31.823 -0.062 0.000 0.648 96 V HN 0.499 nan 8.190 nan 0.000 0.447 97 E N 0.540 120.796 120.200 0.093 0.000 2.110 97 E HA -0.234 4.119 4.350 0.005 0.000 0.193 97 E C 1.771 178.436 176.600 0.109 0.000 0.988 97 E CA 1.664 58.118 56.400 0.090 0.000 0.804 97 E CB -0.370 29.376 29.700 0.077 0.000 0.745 97 E HN 0.581 nan 8.360 nan 0.000 0.458 98 D N -0.343 120.124 120.400 0.112 0.000 2.097 98 D HA -0.142 4.501 4.640 0.005 0.000 0.195 98 D C 1.825 178.211 176.300 0.142 0.000 0.989 98 D CA 0.941 55.007 54.000 0.110 0.000 0.827 98 D CB -0.287 40.565 40.800 0.088 0.000 0.966 98 D HN 0.233 nan 8.370 nan 0.000 0.456 99 L N 0.892 122.212 121.223 0.162 0.000 2.156 99 L HA -0.014 4.329 4.340 0.005 0.000 0.208 99 L C 2.193 179.228 176.870 0.275 0.000 1.095 99 L CA 1.386 56.345 54.840 0.198 0.000 0.770 99 L CB -0.409 41.745 42.059 0.158 0.000 0.914 99 L HN -0.140 nan 8.230 nan 0.000 0.439 100 R N -1.391 119.237 120.500 0.214 0.000 2.081 100 R HA -0.187 4.156 4.340 0.005 0.000 0.235 100 R C 2.331 178.803 176.300 0.287 0.000 1.131 100 R CA 1.924 58.166 56.100 0.238 0.000 0.960 100 R CB -0.618 29.768 30.300 0.144 0.000 0.856 100 R HN 0.499 nan 8.270 nan 0.000 0.436 101 C N 0.714 120.145 119.300 0.218 0.000 2.425 101 C HA -0.040 4.423 4.460 0.005 0.000 0.277 101 C C 2.361 177.486 174.990 0.225 0.000 1.280 101 C CA 0.852 59.987 59.018 0.195 0.000 1.744 101 C CB -0.576 27.247 27.740 0.138 0.000 1.989 101 C HN 0.515 nan 8.230 nan 0.000 0.491 102 K N -0.486 120.076 120.400 0.271 0.000 2.057 102 K HA -0.164 4.159 4.320 0.005 0.000 0.206 102 K C 1.932 178.761 176.600 0.383 0.000 1.050 102 K CA 1.534 58.017 56.287 0.326 0.000 0.935 102 K CB -0.393 32.325 32.500 0.363 0.000 0.715 102 K HN 0.656 nan 8.250 nan 0.000 0.439 103 Y N 1.715 122.189 120.300 0.290 0.000 2.145 103 Y HA -0.193 4.360 4.550 0.005 0.000 0.286 103 Y C 1.862 177.761 175.900 -0.002 0.000 1.145 103 Y CA 1.378 59.522 58.100 0.072 0.000 1.148 103 Y CB -0.142 38.398 38.460 0.134 0.000 0.981 103 Y HN -0.083 nan 8.280 nan 0.000 0.507 104 I N -0.733 119.970 120.570 0.221 0.000 2.286 104 I HA -0.309 3.864 4.170 0.005 0.000 0.248 104 I C 2.792 178.992 176.117 0.140 0.000 1.115 104 I CA 1.591 63.006 61.300 0.193 0.000 1.392 104 I CB -0.558 37.632 38.000 0.316 0.000 1.065 104 I HN 0.259 nan 8.210 nan 0.000 0.418 105 S N 0.861 116.630 115.700 0.115 0.000 2.356 105 S HA -0.192 4.280 4.470 0.005 0.000 0.223 105 S C 2.002 176.613 174.600 0.018 0.000 1.032 105 S CA 1.421 59.678 58.200 0.095 0.000 1.005 105 S CB -0.323 62.941 63.200 0.107 0.000 0.867 105 S HN 0.336 nan 8.310 nan 0.000 0.449 106 L N 2.027 123.199 121.223 -0.085 0.000 1.970 106 L HA -0.057 4.285 4.340 0.005 0.000 0.212 106 L C 2.093 178.856 176.870 -0.180 0.000 1.071 106 L CA 1.868 56.593 54.840 -0.191 0.000 0.751 106 L CB -0.776 40.986 42.059 -0.495 0.000 0.889 106 L HN 0.294 nan 8.230 nan 0.000 0.432 107 I N -0.885 119.474 120.570 -0.350 0.000 2.151 107 I HA -0.336 3.837 4.170 0.005 0.000 0.243 107 I C 2.434 178.299 176.117 -0.419 0.000 1.080 107 I CA 1.921 62.957 61.300 -0.439 0.000 1.339 107 I CB -1.369 36.137 38.000 -0.824 0.000 1.039 107 I HN 0.357 nan 8.210 nan 0.000 0.409 108 Y N -0.134 120.102 120.300 -0.107 0.000 2.503 108 Y HA 0.030 4.584 4.550 0.007 0.000 0.277 108 Y C 2.609 178.487 175.900 -0.037 0.000 1.102 108 Y CA 0.705 58.763 58.100 -0.071 0.000 1.261 108 Y CB -0.512 37.912 38.460 -0.061 0.000 1.096 108 Y HN 0.019 nan 8.280 nan 0.000 0.546 109 T N -0.018 114.601 114.554 0.108 0.000 2.925 109 T HA -0.020 4.333 4.350 0.005 0.000 0.245 109 T C 0.463 175.190 174.700 0.044 0.000 1.025 109 T CA 1.138 63.281 62.100 0.071 0.000 1.149 109 T CB -0.315 68.592 68.868 0.064 0.000 0.866 109 T HN 0.501 nan 8.240 nan 0.000 0.437 110 N N -0.250 118.466 118.700 0.027 0.000 2.697 110 N HA 0.209 4.952 4.740 0.005 0.000 0.253 110 N C 0.181 175.690 175.510 -0.002 0.000 1.604 110 N CA -0.424 52.637 53.050 0.019 0.000 0.772 110 N CB -0.112 38.383 38.487 0.012 0.000 1.267 110 N HN 0.077 nan 8.380 nan 0.000 0.510 111 Y N 1.348 121.579 120.300 -0.114 0.000 2.114 111 Y HA -0.183 4.370 4.550 0.004 0.000 0.284 111 Y C 1.807 177.649 175.900 -0.098 0.000 1.143 111 Y CA 1.922 59.931 58.100 -0.151 0.000 1.135 111 Y CB 0.222 38.569 38.460 -0.188 0.000 0.980 111 Y HN 0.368 nan 8.280 nan 0.000 0.499 112 E N 0.223 120.449 120.200 0.043 0.000 2.038 112 E HA -0.200 4.153 4.350 0.005 0.000 0.195 112 E C 2.360 178.915 176.600 -0.075 0.000 1.000 112 E CA 1.684 58.077 56.400 -0.012 0.000 0.803 112 E CB -0.700 29.029 29.700 0.048 0.000 0.750 112 E HN 0.547 nan 8.360 nan 0.000 0.448 113 A N 0.135 122.928 122.820 -0.044 0.000 1.872 113 A HA 0.023 4.346 4.320 0.005 0.000 0.214 113 A C 2.308 179.863 177.584 -0.048 0.000 1.187 113 A CA 1.593 53.609 52.037 -0.035 0.000 0.614 113 A CB -0.862 18.131 19.000 -0.011 0.000 0.826 113 A HN 0.331 nan 8.150 nan 0.000 0.442 114 G N -1.052 107.712 108.800 -0.060 0.000 3.042 114 G HA2 0.035 3.998 3.960 0.005 0.000 0.212 114 G HA3 0.035 3.998 3.960 0.005 0.000 0.212 114 G C 1.296 176.164 174.900 -0.054 0.000 1.166 114 G CA 0.664 45.743 45.100 -0.035 0.000 0.767 114 G HN 0.542 nan 8.290 nan 0.000 0.546 115 K N 0.683 120.971 120.400 -0.186 0.000 2.097 115 K HA -0.119 4.204 4.320 0.005 0.000 0.206 115 K C 1.581 178.150 176.600 -0.051 0.000 1.049 115 K CA 1.494 57.640 56.287 -0.234 0.000 0.933 115 K CB 0.013 32.203 32.500 -0.516 0.000 0.717 115 K HN 0.094 nan 8.250 nan 0.000 0.442 116 D N 1.036 121.411 120.400 -0.041 0.000 2.097 116 D HA -0.134 4.509 4.640 0.005 0.000 0.197 116 D C 1.535 177.858 176.300 0.038 0.000 0.984 116 D CA 1.114 55.114 54.000 0.001 0.000 0.826 116 D CB -0.274 40.520 40.800 -0.010 0.000 0.973 116 D HN 0.242 nan 8.370 nan 0.000 0.460 117 D N -0.276 120.150 120.400 0.042 0.000 2.117 117 D HA -0.162 4.481 4.640 0.005 0.000 0.197 117 D C 1.930 178.272 176.300 0.071 0.000 0.987 117 D CA 0.609 54.638 54.000 0.047 0.000 0.829 117 D CB -0.556 40.270 40.800 0.044 0.000 0.961 117 D HN 0.253 nan 8.370 nan 0.000 0.460 118 Y N 1.524 121.821 120.300 -0.004 0.000 2.081 118 Y HA -0.262 4.291 4.550 0.004 0.000 0.280 118 Y C 2.236 178.167 175.900 0.052 0.000 1.163 118 Y CA 1.365 59.480 58.100 0.025 0.000 1.135 118 Y CB -0.330 38.135 38.460 0.008 0.000 0.970 118 Y HN -0.186 nan 8.280 nan 0.000 0.498 119 V N 0.501 120.557 119.914 0.237 0.000 2.626 119 V HA -0.278 3.844 4.120 0.005 0.000 0.252 119 V C 2.054 178.191 176.094 0.071 0.000 1.067 119 V CA 2.119 64.522 62.300 0.172 0.000 1.081 119 V CB -0.559 31.354 31.823 0.150 0.000 0.686 119 V HN 0.365 nan 8.190 nan 0.000 0.468 120 K N 0.591 121.015 120.400 0.040 0.000 2.103 120 K HA 0.029 4.352 4.320 0.005 0.000 0.204 120 K C 2.165 178.762 176.600 -0.006 0.000 1.052 120 K CA 1.321 57.620 56.287 0.020 0.000 0.945 120 K CB -0.283 32.226 32.500 0.015 0.000 0.722 120 K HN 0.455 nan 8.250 nan 0.000 0.443 121 A N 1.226 124.016 122.820 -0.051 0.000 2.169 121 A HA 0.024 4.347 4.320 0.005 0.000 0.212 121 A C 1.931 179.449 177.584 -0.109 0.000 1.153 121 A CA 0.361 52.347 52.037 -0.084 0.000 0.756 121 A CB -0.378 18.548 19.000 -0.123 0.000 0.813 121 A HN 0.165 nan 8.150 nan 0.000 0.471 122 L N -0.082 121.072 121.223 -0.115 0.000 1.990 122 L HA -0.172 4.171 4.340 0.005 0.000 0.213 122 L C -0.476 176.390 176.870 -0.006 0.000 1.072 122 L CA 2.180 56.968 54.840 -0.086 0.000 0.755 122 L CB -1.213 40.860 42.059 0.023 0.000 0.889 122 L HN 0.242 nan 8.230 nan 0.000 0.432 123 P HA -0.167 nan 4.420 nan 0.000 0.216 123 P C 1.420 178.809 177.300 0.148 0.000 1.153 123 P CA 1.814 65.062 63.100 0.247 0.000 0.858 123 P CB -0.255 31.578 31.700 0.222 0.000 0.789 124 G N -0.567 108.262 108.800 0.048 0.000 2.432 124 G HA2 -0.235 3.727 3.960 0.005 0.000 0.219 124 G HA3 -0.235 3.727 3.960 0.005 0.000 0.219 124 G C 1.526 176.392 174.900 -0.057 0.000 1.135 124 G CA 0.537 45.637 45.100 0.001 0.000 0.767 124 G HN 0.245 nan 8.290 nan 0.000 0.550 125 Q N -0.240 119.511 119.800 -0.081 0.000 2.269 125 Q HA 0.191 4.534 4.340 0.005 0.000 0.201 125 Q C 2.599 178.536 176.000 -0.105 0.000 0.946 125 Q CA 0.437 56.181 55.803 -0.100 0.000 0.877 125 Q CB -0.012 28.663 28.738 -0.105 0.000 0.963 125 Q HN 0.500 nan 8.270 nan 0.000 0.472 126 L N -0.023 121.097 121.223 -0.171 0.000 2.375 126 L HA 0.004 4.347 4.340 0.005 0.000 0.215 126 L C 2.333 178.952 176.870 -0.419 0.000 1.108 126 L CA 0.312 54.980 54.840 -0.286 0.000 0.830 126 L CB -0.178 41.493 42.059 -0.646 0.000 0.959 126 L HN 0.088 nan 8.230 nan 0.000 0.457 127 K N 0.692 120.918 120.400 -0.290 0.000 2.059 127 K HA -0.207 4.116 4.320 0.005 0.000 0.212 127 K C -0.440 176.052 176.600 -0.180 0.000 1.050 127 K CA 1.916 58.142 56.287 -0.102 0.000 0.927 127 K CB -0.834 31.690 32.500 0.039 0.000 0.714 127 K HN 0.179 nan 8.250 nan 0.000 0.447 128 P HA -0.168 nan 4.420 nan 0.000 0.216 128 P C 0.790 177.817 177.300 -0.454 0.000 1.150 128 P CA 1.376 64.213 63.100 -0.438 0.000 0.843 128 P CB -0.011 31.296 31.700 -0.654 0.000 0.787 129 F N -0.518 119.316 119.950 -0.193 0.000 2.259 129 F HA -0.075 4.454 4.527 0.004 0.000 0.298 129 F C 2.423 178.093 175.800 -0.218 0.000 1.088 129 F CA 1.019 58.886 58.000 -0.222 0.000 1.358 129 F CB -1.220 37.621 39.000 -0.266 0.000 1.040 129 F HN -0.054 nan 8.300 nan 0.000 0.505 130 E N 0.356 120.525 120.200 -0.051 0.000 2.072 130 E HA -0.143 4.210 4.350 0.005 0.000 0.191 130 E C 2.035 178.628 176.600 -0.012 0.000 0.985 130 E CA 1.985 58.382 56.400 -0.006 0.000 0.801 130 E CB -0.465 29.314 29.700 0.131 0.000 0.750 130 E HN 0.233 nan 8.360 nan 0.000 0.452 131 T N 0.800 115.330 114.554 -0.040 0.000 2.777 131 T HA -0.078 4.275 4.350 0.005 0.000 0.266 131 T C 1.837 176.502 174.700 -0.059 0.000 1.040 131 T CA 1.223 63.295 62.100 -0.046 0.000 1.141 131 T CB -0.264 68.563 68.868 -0.068 0.000 0.868 131 T HN 0.112 nan 8.240 nan 0.000 0.444 132 L N 0.240 121.415 121.223 -0.080 0.000 2.012 132 L HA -0.098 4.245 4.340 0.005 0.000 0.210 132 L C 2.458 179.290 176.870 -0.063 0.000 1.073 132 L CA 0.806 55.605 54.840 -0.068 0.000 0.748 132 L CB -0.527 41.495 42.059 -0.061 0.000 0.891 132 L HN 0.204 nan 8.230 nan 0.000 0.431 133 L N -0.031 121.142 121.223 -0.083 0.000 2.017 133 L HA -0.221 4.122 4.340 0.005 0.000 0.208 133 L C 2.936 179.774 176.870 -0.053 0.000 1.073 133 L CA 2.241 57.022 54.840 -0.098 0.000 0.745 133 L CB -0.883 41.088 42.059 -0.147 0.000 0.894 133 L HN 0.425 nan 8.230 nan 0.000 0.432 134 S N -1.600 114.078 115.700 -0.036 0.000 2.419 134 S HA -0.245 4.228 4.470 0.005 0.000 0.233 134 S C 1.749 176.336 174.600 -0.022 0.000 1.016 134 S CA 1.183 59.371 58.200 -0.021 0.000 0.974 134 S CB -0.494 62.700 63.200 -0.010 0.000 0.786 134 S HN 0.639 nan 8.310 nan 0.000 0.492 135 Q N 0.723 120.507 119.800 -0.027 0.000 2.451 135 Q HA 0.235 4.578 4.340 0.005 0.000 0.206 135 Q C 0.004 175.993 176.000 -0.018 0.000 0.947 135 Q CA 0.148 55.938 55.803 -0.022 0.000 0.937 135 Q CB -0.047 28.675 28.738 -0.026 0.000 1.025 135 Q HN 0.535 nan 8.270 nan 0.000 0.511 136 N N 0.903 119.591 118.700 -0.020 0.000 2.621 136 N HA 0.057 4.800 4.740 0.005 0.000 0.237 136 N C -1.090 174.413 175.510 -0.012 0.000 0.997 136 N CA -0.073 52.971 53.050 -0.011 0.000 0.918 136 N CB 0.359 38.842 38.487 -0.008 0.000 1.122 136 N HN -0.010 nan 8.380 nan 0.000 0.510 137 Q N 2.260 122.056 119.800 -0.008 0.000 2.435 137 Q HA -0.221 4.122 4.340 0.005 0.000 0.286 137 Q C 0.691 176.681 176.000 -0.017 0.000 1.229 137 Q CA 0.888 56.685 55.803 -0.010 0.000 0.884 137 Q CB -1.775 26.958 28.738 -0.008 0.000 1.245 137 Q HN 0.981 nan 8.270 nan 0.000 0.488 138 G N -1.675 107.116 108.800 -0.016 0.000 2.179 138 G HA2 -0.148 3.815 3.960 0.005 0.000 0.257 138 G HA3 -0.148 3.815 3.960 0.005 0.000 0.257 138 G C 0.730 175.619 174.900 -0.019 0.000 1.010 138 G CA 0.656 45.747 45.100 -0.016 0.000 0.736 138 G HN 1.613 nan 8.290 nan 0.000 0.513 139 G N -1.049 107.735 108.800 -0.027 0.000 2.153 139 G HA2 -0.307 3.656 3.960 0.005 0.000 0.252 139 G HA3 -0.307 3.656 3.960 0.005 0.000 0.252 139 G C 1.073 175.956 174.900 -0.029 0.000 0.994 139 G CA 1.305 46.386 45.100 -0.031 0.000 0.698 139 G HN 0.823 nan 8.290 nan 0.000 0.521 140 K N -0.145 120.228 120.400 -0.046 0.000 2.400 140 K HA 0.083 4.406 4.320 0.005 0.000 0.194 140 K C 2.038 178.549 176.600 -0.149 0.000 1.033 140 K CA 1.531 57.775 56.287 -0.072 0.000 1.021 140 K CB 0.209 32.676 32.500 -0.056 0.000 0.808 140 K HN 0.706 nan 8.250 nan 0.000 0.505 141 T N -1.827 112.617 114.554 -0.183 0.000 1.944 141 T HA 0.335 4.688 4.350 0.005 0.000 0.177 141 T C 0.530 174.883 174.700 -0.579 0.000 0.694 141 T CA -0.452 61.386 62.100 -0.437 0.000 1.337 141 T CB -0.169 68.559 68.868 -0.234 0.000 3.196 141 T HN -0.143 nan 8.240 nan 0.000 0.405 142 F N -0.460 119.527 119.950 0.061 0.000 2.535 142 F HA 0.636 5.166 4.527 0.005 0.000 0.367 142 F C 1.474 177.307 175.800 0.056 0.000 1.096 142 F CA -1.402 56.664 58.000 0.110 0.000 1.088 142 F CB 0.356 39.364 39.000 0.012 0.000 1.387 142 F HN 0.203 nan 8.300 nan 0.000 0.494 143 I N 0.298 121.010 120.570 0.236 0.000 2.394 143 I HA -0.004 4.169 4.170 0.005 0.000 0.251 143 I C 0.001 176.123 176.117 0.008 0.000 1.136 143 I CA 1.291 62.586 61.300 -0.007 0.000 1.425 143 I CB 0.026 37.979 38.000 -0.078 0.000 1.079 143 I HN 0.086 nan 8.210 nan 0.000 0.425 144 V N 0.824 120.765 119.914 0.045 0.000 2.569 144 V HA 0.708 4.831 4.120 0.005 0.000 0.301 144 V C 0.288 176.417 176.094 0.058 0.000 1.044 144 V CA -0.307 62.006 62.300 0.021 0.000 0.874 144 V CB 0.614 32.422 31.823 -0.025 0.000 1.002 144 V HN 0.588 nan 8.190 nan 0.000 0.424 145 G N 5.001 113.837 108.800 0.060 0.000 2.645 145 G HA2 -0.181 3.782 3.960 0.005 0.000 0.239 145 G HA3 -0.181 3.782 3.960 0.005 0.000 0.239 145 G C 0.001 174.990 174.900 0.148 0.000 1.331 145 G CA 0.424 45.569 45.100 0.076 0.000 0.890 145 G HN 1.126 nan 8.290 nan 0.000 0.572 146 D N -0.167 120.323 120.400 0.150 0.000 2.440 146 D HA 0.241 4.884 4.640 0.005 0.000 0.216 146 D C 0.907 177.397 176.300 0.317 0.000 1.150 146 D CA 0.854 54.998 54.000 0.240 0.000 0.832 146 D CB 0.021 40.901 40.800 0.133 0.000 0.992 146 D HN 1.026 nan 8.370 nan 0.000 0.502 147 Q N -0.472 119.392 119.800 0.106 0.000 2.413 147 Q HA 0.452 4.795 4.340 0.005 0.000 0.276 147 Q C -0.700 174.844 176.000 -0.761 0.000 1.099 147 Q CA -1.130 54.529 55.803 -0.240 0.000 0.814 147 Q CB 2.088 30.749 28.738 -0.128 0.000 1.379 147 Q HN 0.108 nan 8.270 nan 0.000 0.436 148 I N 2.303 122.081 120.570 -1.319 0.000 2.696 148 I HA 0.151 4.323 4.170 0.005 0.000 0.284 148 I C -0.316 175.504 176.117 -0.494 0.000 1.129 148 I CA 0.345 60.920 61.300 -1.208 0.000 1.410 148 I CB 0.850 38.219 38.000 -1.051 0.000 1.399 148 I HN 0.957 nan 8.210 nan 0.000 0.579 149 S N 5.073 120.542 115.700 -0.384 0.000 2.709 149 S HA 0.364 4.837 4.470 0.005 0.000 0.302 149 S C 0.533 175.015 174.600 -0.196 0.000 1.127 149 S CA -0.687 57.360 58.200 -0.255 0.000 0.905 149 S CB 1.159 64.154 63.200 -0.342 0.000 1.151 149 S HN 0.633 nan 8.310 nan 0.000 0.510 150 F N -0.046 119.840 119.950 -0.108 0.000 2.293 150 F HA 0.276 4.806 4.527 0.005 0.000 0.300 150 F C 2.173 177.949 175.800 -0.039 0.000 1.086 150 F CA 0.591 58.576 58.000 -0.025 0.000 1.375 150 F CB -1.030 37.860 39.000 -0.182 0.000 1.045 150 F HN 0.627 nan 8.300 nan 0.000 0.516 151 A N 0.672 123.032 122.820 -0.766 0.000 2.015 151 A HA -0.145 4.177 4.320 0.005 0.000 0.219 151 A C 2.017 179.480 177.584 -0.202 0.000 1.163 151 A CA 1.683 53.445 52.037 -0.459 0.000 0.646 151 A CB -0.907 17.763 19.000 -0.550 0.000 0.806 151 A HN 0.464 nan 8.150 nan 0.000 0.448 152 D N -1.043 119.228 120.400 -0.216 0.000 2.097 152 D HA -0.158 4.485 4.640 0.005 0.000 0.195 152 D C 1.629 177.823 176.300 -0.176 0.000 0.989 152 D CA 1.493 55.408 54.000 -0.142 0.000 0.827 152 D CB -0.269 40.367 40.800 -0.273 0.000 0.966 152 D HN 0.608 nan 8.370 nan 0.000 0.456 153 Y N 1.048 121.315 120.300 -0.055 0.000 2.242 153 Y HA -0.134 4.419 4.550 0.005 0.000 0.291 153 Y C 2.273 178.145 175.900 -0.046 0.000 1.137 153 Y CA 0.778 58.844 58.100 -0.058 0.000 1.181 153 Y CB -0.552 37.858 38.460 -0.082 0.000 0.989 153 Y HN -0.051 nan 8.280 nan 0.000 0.527 154 N N 0.438 119.198 118.700 0.101 0.000 2.142 154 N HA -0.140 4.603 4.740 0.005 0.000 0.186 154 N C 1.786 177.278 175.510 -0.029 0.000 1.023 154 N CA 0.889 53.962 53.050 0.037 0.000 0.852 154 N CB -0.424 38.088 38.487 0.041 0.000 0.998 154 N HN 0.308 nan 8.380 nan 0.000 0.424 155 L N 0.299 121.478 121.223 -0.073 0.000 2.056 155 L HA 0.020 4.363 4.340 0.005 0.000 0.207 155 L C 2.074 178.908 176.870 -0.060 0.000 1.078 155 L CA 1.219 55.962 54.840 -0.162 0.000 0.749 155 L CB -0.978 40.963 42.059 -0.198 0.000 0.901 155 L HN 0.228 nan 8.230 nan 0.000 0.433 156 L N -0.079 121.155 121.223 0.018 0.000 2.012 156 L HA -0.243 4.100 4.340 0.005 0.000 0.210 156 L C 2.177 179.059 176.870 0.021 0.000 1.073 156 L CA 2.373 57.222 54.840 0.015 0.000 0.748 156 L CB -0.991 41.042 42.059 -0.044 0.000 0.891 156 L HN 0.527 nan 8.230 nan 0.000 0.431 157 D N -1.053 119.368 120.400 0.035 0.000 2.104 157 D HA -0.257 4.385 4.640 0.005 0.000 0.194 157 D C 2.169 178.476 176.300 0.012 0.000 0.994 157 D CA 1.565 55.596 54.000 0.051 0.000 0.830 157 D CB -0.197 40.641 40.800 0.063 0.000 0.959 157 D HN 0.314 nan 8.370 nan 0.000 0.452 158 L N 0.040 121.248 121.223 -0.025 0.000 2.042 158 L HA -0.084 4.259 4.340 0.005 0.000 0.210 158 L C 2.158 179.071 176.870 0.071 0.000 1.076 158 L CA 1.443 56.272 54.840 -0.018 0.000 0.749 158 L CB -0.347 41.648 42.059 -0.107 0.000 0.893 158 L HN 0.205 nan 8.230 nan 0.000 0.432 159 L N -1.529 119.689 121.223 -0.008 0.000 2.056 159 L HA -0.208 4.135 4.340 0.005 0.000 0.207 159 L C 2.459 179.380 176.870 0.085 0.000 1.078 159 L CA 1.073 55.927 54.840 0.023 0.000 0.749 159 L CB -0.566 41.494 42.059 0.001 0.000 0.901 159 L HN 0.285 nan 8.230 nan 0.000 0.433 160 L N 0.259 121.522 121.223 0.066 0.000 2.083 160 L HA -0.201 4.142 4.340 0.005 0.000 0.209 160 L C 2.536 179.446 176.870 0.067 0.000 1.083 160 L CA 1.327 56.213 54.840 0.076 0.000 0.752 160 L CB -0.472 41.640 42.059 0.088 0.000 0.899 160 L HN 0.360 nan 8.230 nan 0.000 0.433 161 I N -3.738 116.842 120.570 0.016 0.000 2.761 161 I HA -0.183 3.990 4.170 0.005 0.000 0.261 161 I C 2.053 178.110 176.117 -0.101 0.000 1.198 161 I CA 1.263 62.516 61.300 -0.078 0.000 1.482 161 I CB -0.533 37.300 38.000 -0.277 0.000 1.100 161 I HN 0.190 nan 8.210 nan 0.000 0.445 162 H N 1.303 120.366 119.070 -0.012 0.000 2.482 162 H HA 0.092 4.650 4.556 0.005 0.000 0.286 162 H C 1.989 177.381 175.328 0.107 0.000 1.017 162 H CA 1.093 57.193 56.048 0.087 0.000 1.322 162 H CB 0.154 29.966 29.762 0.083 0.000 1.426 162 H HN 0.392 nan 8.280 nan 0.000 0.546 163 E N 0.075 120.378 120.200 0.171 0.000 2.204 163 E HA -0.095 4.258 4.350 0.005 0.000 0.194 163 E C 1.883 178.547 176.600 0.106 0.000 0.989 163 E CA 0.782 57.261 56.400 0.132 0.000 0.824 163 E CB 0.241 30.004 29.700 0.106 0.000 0.756 163 E HN 0.282 nan 8.360 nan 0.000 0.477 164 V N 1.136 121.105 119.914 0.091 0.000 2.488 164 V HA -0.192 3.931 4.120 0.005 0.000 0.246 164 V C 2.235 178.384 176.094 0.091 0.000 1.046 164 V CA 0.945 63.291 62.300 0.077 0.000 1.053 164 V CB -0.231 31.628 31.823 0.060 0.000 0.679 164 V HN 0.184 nan 8.190 nan 0.000 0.458 165 L N 0.673 121.962 121.223 0.110 0.000 2.027 165 L HA 0.185 4.528 4.340 0.005 0.000 0.206 165 L C 1.300 178.246 176.870 0.126 0.000 1.074 165 L CA 2.140 57.057 54.840 0.128 0.000 0.745 165 L CB -0.328 41.814 42.059 0.138 0.000 0.898 165 L HN 0.220 nan 8.230 nan 0.000 0.433 166 A N -0.290 122.620 122.820 0.151 0.000 2.893 166 A HA 0.598 4.921 4.320 0.005 0.000 0.333 166 A C -2.532 175.130 177.584 0.129 0.000 1.152 166 A CA -1.275 50.848 52.037 0.143 0.000 0.782 166 A CB -0.294 18.819 19.000 0.188 0.000 1.108 166 A HN 0.106 nan 8.150 nan 0.000 0.469 167 P HA 0.224 nan 4.420 nan 0.000 0.261 167 P C 1.213 178.565 177.300 0.086 0.000 1.173 167 P CA 2.243 65.395 63.100 0.086 0.000 0.760 167 P CB 0.696 32.437 31.700 0.067 0.000 0.783 168 G N 2.457 111.310 108.800 0.088 0.000 2.176 168 G HA2 -0.372 3.591 3.960 0.005 0.000 0.253 168 G HA3 -0.372 3.591 3.960 0.005 0.000 0.253 168 G C 1.149 176.114 174.900 0.108 0.000 0.979 168 G CA 0.194 45.344 45.100 0.084 0.000 0.641 168 G HN 0.696 nan 8.290 nan 0.000 0.530 169 C N -1.076 118.308 119.300 0.140 0.000 2.419 169 C HA 0.346 4.809 4.460 0.005 0.000 0.283 169 C C 2.325 177.472 174.990 0.261 0.000 1.373 169 C CA 1.172 60.301 59.018 0.185 0.000 1.781 169 C CB -0.988 26.871 27.740 0.199 0.000 1.886 169 C HN 0.295 nan 8.230 nan 0.000 0.520 170 L N 1.178 122.537 121.223 0.227 0.000 2.591 170 L HA 0.150 4.493 4.340 0.005 0.000 0.228 170 L C 1.914 178.916 176.870 0.220 0.000 1.133 170 L CA 1.195 56.212 54.840 0.295 0.000 0.880 170 L CB -0.843 41.330 42.059 0.189 0.000 1.033 170 L HN 0.230 nan 8.230 nan 0.000 0.450 171 D N 0.306 120.778 120.400 0.120 0.000 2.149 171 D HA -0.141 4.502 4.640 0.005 0.000 0.198 171 D C 2.098 178.372 176.300 -0.042 0.000 0.990 171 D CA 1.431 55.456 54.000 0.041 0.000 0.839 171 D CB 0.176 40.990 40.800 0.023 0.000 0.948 171 D HN 0.315 nan 8.370 nan 0.000 0.460 172 A N -0.462 122.266 122.820 -0.153 0.000 2.206 172 A HA 0.013 4.336 4.320 0.005 0.000 0.211 172 A C 0.241 177.398 177.584 -0.712 0.000 1.158 172 A CA 0.147 51.917 52.037 -0.445 0.000 0.761 172 A CB -0.304 18.330 19.000 -0.610 0.000 0.801 172 A HN 0.064 nan 8.150 nan 0.000 0.473 173 F N 0.148 120.106 119.950 0.012 0.000 2.363 173 F HA 0.319 4.849 4.527 0.005 0.000 0.366 173 F C -1.543 174.264 175.800 0.012 0.000 1.083 173 F CA -2.428 55.578 58.000 0.010 0.000 1.176 173 F CB 1.285 40.294 39.000 0.015 0.000 1.432 173 F HN 0.019 nan 8.300 nan 0.000 0.482 174 P HA -0.214 nan 4.420 nan 0.000 0.216 174 P C 1.674 179.025 177.300 0.085 0.000 1.153 174 P CA 1.304 64.444 63.100 0.067 0.000 0.858 174 P CB 0.631 32.346 31.700 0.025 0.000 0.789 175 L N -1.111 120.170 121.223 0.096 0.000 2.072 175 L HA -0.037 4.305 4.340 0.005 0.000 0.205 175 L C 2.836 179.759 176.870 0.089 0.000 1.079 175 L CA 1.422 56.304 54.840 0.069 0.000 0.752 175 L CB -1.736 40.345 42.059 0.037 0.000 0.906 175 L HN -0.109 nan 8.230 nan 0.000 0.436 176 L N -1.671 119.616 121.223 0.107 0.000 2.056 176 L HA -0.188 4.155 4.340 0.005 0.000 0.207 176 L C 2.517 179.488 176.870 0.167 0.000 1.078 176 L CA 0.931 55.830 54.840 0.098 0.000 0.749 176 L CB -0.475 41.611 42.059 0.046 0.000 0.901 176 L HN 0.206 nan 8.230 nan 0.000 0.433 177 S N -0.052 115.739 115.700 0.151 0.000 2.359 177 S HA -0.201 4.272 4.470 0.005 0.000 0.224 177 S C 2.151 176.807 174.600 0.094 0.000 1.035 177 S CA 1.363 59.634 58.200 0.118 0.000 1.018 177 S CB -0.278 62.983 63.200 0.101 0.000 0.876 177 S HN 0.513 nan 8.310 nan 0.000 0.448 178 A N 0.216 123.090 122.820 0.090 0.000 1.930 178 A HA -0.085 4.238 4.320 0.005 0.000 0.217 178 A C 1.935 179.561 177.584 0.069 0.000 1.175 178 A CA 1.451 53.524 52.037 0.060 0.000 0.627 178 A CB -0.882 18.145 19.000 0.045 0.000 0.815 178 A HN 0.609 nan 8.150 nan 0.000 0.443 179 Y N 0.585 120.863 120.300 -0.037 0.000 2.145 179 Y HA -0.188 4.365 4.550 0.004 0.000 0.286 179 Y C 2.280 178.148 175.900 -0.052 0.000 1.145 179 Y CA 2.030 60.092 58.100 -0.063 0.000 1.148 179 Y CB -0.360 38.065 38.460 -0.058 0.000 0.981 179 Y HN 0.059 nan 8.280 nan 0.000 0.507 180 V N 0.198 120.127 119.914 0.024 0.000 2.295 180 V HA -0.268 3.855 4.120 0.005 0.000 0.246 180 V C 2.608 178.647 176.094 -0.092 0.000 1.049 180 V CA 2.015 64.273 62.300 -0.070 0.000 1.024 180 V CB -1.530 30.315 31.823 0.037 0.000 0.648 180 V HN 0.642 nan 8.190 nan 0.000 0.447 181 G N -0.700 108.075 108.800 -0.041 0.000 2.422 181 G HA2 -0.278 3.685 3.960 0.005 0.000 0.218 181 G HA3 -0.278 3.685 3.960 0.005 0.000 0.218 181 G C 1.735 176.593 174.900 -0.069 0.000 1.146 181 G CA 0.876 45.953 45.100 -0.039 0.000 0.769 181 G HN 0.416 nan 8.290 nan 0.000 0.547 182 R N -0.149 120.291 120.500 -0.101 0.000 2.066 182 R HA 0.109 4.452 4.340 0.005 0.000 0.232 182 R C 2.522 178.731 176.300 -0.150 0.000 1.131 182 R CA 0.886 56.912 56.100 -0.123 0.000 0.955 182 R CB -0.318 29.893 30.300 -0.149 0.000 0.851 182 R HN 0.362 nan 8.270 nan 0.000 0.432 183 L N 0.056 121.133 121.223 -0.243 0.000 2.109 183 L HA -0.077 4.266 4.340 0.005 0.000 0.207 183 L C 2.290 179.090 176.870 -0.118 0.000 1.086 183 L CA 1.019 55.726 54.840 -0.222 0.000 0.760 183 L CB -0.307 41.507 42.059 -0.408 0.000 0.910 183 L HN 0.203 nan 8.230 nan 0.000 0.437 184 S N -0.017 115.618 115.700 -0.107 0.000 2.469 184 S HA -0.066 4.407 4.470 0.005 0.000 0.238 184 S C 1.843 176.424 174.600 -0.032 0.000 0.998 184 S CA 1.006 59.172 58.200 -0.056 0.000 0.957 184 S CB -0.052 63.120 63.200 -0.047 0.000 0.764 184 S HN 0.479 nan 8.310 nan 0.000 0.514 185 A N 0.903 123.702 122.820 -0.035 0.000 2.238 185 A HA 0.231 4.554 4.320 0.005 0.000 0.210 185 A C 0.811 178.394 177.584 -0.001 0.000 1.179 185 A CA -0.247 51.780 52.037 -0.017 0.000 0.827 185 A CB 0.036 19.022 19.000 -0.022 0.000 0.856 185 A HN 0.312 nan 8.150 nan 0.000 0.488 186 R N 0.660 121.163 120.500 0.004 0.000 2.538 186 R HA 0.129 4.472 4.340 0.005 0.000 0.282 186 R C -1.738 174.584 176.300 0.037 0.000 1.009 186 R CA -1.192 54.925 56.100 0.029 0.000 1.063 186 R CB 0.119 30.448 30.300 0.048 0.000 0.945 186 R HN 0.129 nan 8.270 nan 0.000 0.414 187 P HA -0.300 nan 4.420 nan 0.000 0.216 187 P C 0.440 177.772 177.300 0.055 0.000 1.167 187 P CA 1.714 64.838 63.100 0.040 0.000 0.933 187 P CB 0.191 31.914 31.700 0.038 0.000 0.793 188 K N -1.040 119.398 120.400 0.063 0.000 2.097 188 K HA -0.073 4.250 4.320 0.005 0.000 0.205 188 K C 2.243 178.909 176.600 0.111 0.000 1.050 188 K CA 0.938 57.273 56.287 0.080 0.000 0.938 188 K CB -0.751 31.788 32.500 0.065 0.000 0.718 188 K HN 0.127 nan 8.250 nan 0.000 0.442 189 L N 1.479 122.760 121.223 0.098 0.000 2.017 189 L HA -0.209 4.134 4.340 0.005 0.000 0.208 189 L C 2.626 179.558 176.870 0.104 0.000 1.073 189 L CA 1.429 56.340 54.840 0.119 0.000 0.745 189 L CB -0.224 41.895 42.059 0.099 0.000 0.894 189 L HN 0.188 nan 8.230 nan 0.000 0.432 190 K N -0.168 120.267 120.400 0.059 0.000 2.063 190 K HA -0.218 4.104 4.320 0.005 0.000 0.208 190 K C 1.969 178.589 176.600 0.033 0.000 1.048 190 K CA 1.472 57.775 56.287 0.027 0.000 0.928 190 K CB -0.084 32.428 32.500 0.020 0.000 0.713 190 K HN 0.360 nan 8.250 nan 0.000 0.442 191 A N 0.700 123.561 122.820 0.067 0.000 1.902 191 A HA -0.162 4.161 4.320 0.005 0.000 0.217 191 A C 1.997 179.638 177.584 0.095 0.000 1.181 191 A CA 1.354 53.435 52.037 0.073 0.000 0.623 191 A CB -0.804 18.249 19.000 0.088 0.000 0.818 191 A HN 0.519 nan 8.150 nan 0.000 0.443 192 F N 0.648 120.596 119.950 -0.005 0.000 2.102 192 F HA -0.091 4.438 4.527 0.004 0.000 0.298 192 F C 1.829 177.582 175.800 -0.079 0.000 1.105 192 F CA 1.590 59.589 58.000 -0.000 0.000 1.239 192 F CB -0.317 38.693 39.000 0.016 0.000 0.991 192 F HN 0.120 nan 8.300 nan 0.000 0.474 193 L N -0.198 120.853 121.223 -0.286 0.000 2.265 193 L HA -0.128 4.215 4.340 0.005 0.000 0.215 193 L C 2.336 179.072 176.870 -0.223 0.000 1.117 193 L CA 0.955 55.456 54.840 -0.564 0.000 0.782 193 L CB -0.897 40.941 42.059 -0.368 0.000 0.914 193 L HN 0.275 nan 8.230 nan 0.000 0.441 194 A N -0.822 121.930 122.820 -0.114 0.000 2.308 194 A HA 0.103 4.426 4.320 0.005 0.000 0.217 194 A C 1.228 178.796 177.584 -0.027 0.000 1.216 194 A CA 0.198 52.217 52.037 -0.031 0.000 0.864 194 A CB -0.112 18.880 19.000 -0.012 0.000 0.902 194 A HN 0.370 nan 8.150 nan 0.000 0.499 195 S N -0.374 115.280 115.700 -0.075 0.000 2.601 195 S HA 0.372 4.845 4.470 0.005 0.000 0.271 195 S C -1.772 172.807 174.600 -0.035 0.000 1.305 195 S CA -0.916 57.253 58.200 -0.052 0.000 1.022 195 S CB 1.036 64.200 63.200 -0.061 0.000 0.940 195 S HN 0.021 nan 8.310 nan 0.000 0.525 196 P HA -0.141 nan 4.420 nan 0.000 0.216 196 P C 1.411 178.704 177.300 -0.012 0.000 1.150 196 P CA 1.320 64.414 63.100 -0.010 0.000 0.843 196 P CB 0.026 31.724 31.700 -0.004 0.000 0.787 197 E N -1.856 118.342 120.200 -0.003 0.000 2.130 197 E HA -0.257 4.095 4.350 0.005 0.000 0.196 197 E C 1.795 178.410 176.600 0.024 0.000 0.998 197 E CA 1.181 57.602 56.400 0.035 0.000 0.806 197 E CB -0.347 29.405 29.700 0.087 0.000 0.738 197 E HN 0.262 nan 8.360 nan 0.000 0.459 198 Y N -0.326 119.833 120.300 -0.235 0.000 2.239 198 Y HA -0.024 4.529 4.550 0.005 0.000 0.293 198 Y C 2.078 177.899 175.900 -0.132 0.000 1.126 198 Y CA 0.966 58.903 58.100 -0.271 0.000 1.128 198 Y CB -0.274 37.789 38.460 -0.661 0.000 1.066 198 Y HN -0.149 nan 8.280 nan 0.000 0.516 199 V N 1.575 121.468 119.914 -0.034 0.000 2.332 199 V HA -0.324 3.799 4.120 0.005 0.000 0.248 199 V C 1.276 177.304 176.094 -0.109 0.000 1.055 199 V CA 2.219 64.481 62.300 -0.064 0.000 1.038 199 V CB -0.711 31.128 31.823 0.025 0.000 0.651 199 V HN 0.471 nan 8.190 nan 0.000 0.450 200 N N -0.025 118.628 118.700 -0.077 0.000 2.434 200 N HA 0.121 4.864 4.740 0.005 0.000 0.196 200 N C -0.131 175.339 175.510 -0.066 0.000 1.183 200 N CA 0.180 53.195 53.050 -0.059 0.000 0.849 200 N CB 0.132 38.601 38.487 -0.030 0.000 0.992 200 N HN 0.291 nan 8.380 nan 0.000 0.460 201 L N 2.233 123.390 121.223 -0.110 0.000 2.295 201 L HA 0.440 4.783 4.340 0.005 0.000 0.285 201 L C -1.993 174.808 176.870 -0.115 0.000 1.035 201 L CA -2.142 52.645 54.840 -0.088 0.000 0.806 201 L CB 1.480 43.492 42.059 -0.080 0.000 1.214 201 L HN -0.052 nan 8.230 nan 0.000 0.426 202 P HA 0.206 nan 4.420 nan 0.000 0.274 202 P C 0.978 178.242 177.300 -0.060 0.000 1.237 202 P CA -0.242 62.815 63.100 -0.073 0.000 0.793 202 P CB 1.250 32.914 31.700 -0.059 0.000 0.977 203 I N -0.161 120.376 120.570 -0.055 0.000 2.202 203 I HA -0.117 4.056 4.170 0.005 0.000 0.242 203 I C 1.155 177.302 176.117 0.049 0.000 1.091 203 I CA 1.404 62.698 61.300 -0.009 0.000 1.368 203 I CB -0.335 37.672 38.000 0.012 0.000 1.058 203 I HN 0.368 nan 8.210 nan 0.000 0.410 204 N N -0.019 118.684 118.700 0.005 0.000 2.453 204 N HA 0.240 4.983 4.740 0.005 0.000 0.290 204 N C 0.616 176.129 175.510 0.005 0.000 1.250 204 N CA -0.086 52.980 53.050 0.027 0.000 0.815 204 N CB 1.442 39.835 38.487 -0.157 0.000 1.381 204 N HN -0.004 nan 8.380 nan 0.000 0.510 205 G N -0.048 108.817 108.800 0.108 0.000 2.650 205 G HA2 -0.172 3.791 3.960 0.005 0.000 0.214 205 G HA3 -0.172 3.791 3.960 0.005 0.000 0.214 205 G C 0.804 175.707 174.900 0.004 0.000 1.136 205 G CA 0.298 45.412 45.100 0.023 0.000 0.789 205 G HN 0.645 nan 8.290 nan 0.000 0.536 206 N N -0.490 118.196 118.700 -0.022 0.000 2.230 206 N HA 0.210 4.953 4.740 0.005 0.000 0.202 206 N C 1.472 176.880 175.510 -0.169 0.000 1.119 206 N CA 0.423 53.420 53.050 -0.088 0.000 0.851 206 N CB 0.078 38.504 38.487 -0.101 0.000 0.990 206 N HN 0.322 nan 8.380 nan 0.000 0.497 207 G N 0.087 108.784 108.800 -0.172 0.000 2.205 207 G HA2 -0.330 3.633 3.960 0.005 0.000 0.261 207 G HA3 -0.330 3.633 3.960 0.005 0.000 0.261 207 G C -0.133 174.610 174.900 -0.260 0.000 0.980 207 G CA 0.460 45.454 45.100 -0.177 0.000 0.632 207 G HN 0.494 nan 8.290 nan 0.000 0.533 208 K N 0.723 120.886 120.400 -0.395 0.000 2.118 208 K HA 0.614 4.937 4.320 0.005 0.000 0.264 208 K C 0.592 176.913 176.600 -0.464 0.000 1.000 208 K CA 0.153 56.075 56.287 -0.609 0.000 0.929 208 K CB 0.809 32.714 32.500 -0.991 0.000 1.021 208 K HN 0.722 nan 8.250 nan 0.000 0.463 209 Q N 0.000 119.566 119.800 -0.391 0.000 2.315 209 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 209 Q CA 0.000 55.729 55.803 -0.124 0.000 1.022 209 Q CB 0.000 28.699 28.738 -0.065 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481