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 2d1p_1_D DATA FIRST_RESID -1 DATA SEQUENCE GSMRFAIVVT GPAYGTQQAS SAFQFAQALI ADGHELSSVF FYREGVYNAN DATA SEQUENCE QLTSPASDEF DLVRAWQQLN AQHGVALNIC VAAALRRGVV DETEAGRLGL DATA SEQUENCE ASSNLQQGFT LSGLGALAEA SLTCDRVVQF 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -1 G C 0.000 174.929 174.900 0.049 0.000 0.946 -1 G CA 0.000 45.111 45.100 0.019 0.000 0.502 0 S N 0.456 116.173 115.700 0.027 0.000 2.513 0 S HA 0.778 5.248 4.470 -0.000 0.000 0.276 0 S C 0.607 175.355 174.600 0.246 0.000 1.254 0 S CA -0.554 57.715 58.200 0.115 0.000 1.053 0 S CB 1.452 64.655 63.200 0.005 0.000 0.958 0 S HN 0.293 nan 8.310 nan 0.000 0.491 1 M N 2.491 122.358 119.600 0.444 0.000 2.494 1 M HA 0.484 4.964 4.480 -0.000 0.000 0.300 1 M C 0.276 176.572 176.300 -0.008 0.000 1.189 1 M CA -0.893 54.434 55.300 0.044 0.000 0.982 1 M CB 0.782 33.237 32.600 -0.241 0.000 1.534 1 M HN 0.485 nan 8.290 nan 0.000 0.488 2 R N 1.163 121.576 120.500 -0.144 0.000 2.207 2 R HA 0.485 4.825 4.340 -0.000 0.000 0.334 2 R C -1.401 174.778 176.300 -0.201 0.000 1.013 2 R CA -0.068 55.989 56.100 -0.072 0.000 0.858 2 R CB -0.048 30.227 30.300 -0.043 0.000 1.094 2 R HN 0.426 nan 8.270 nan 0.000 0.457 3 F N 0.579 120.547 119.950 0.028 0.000 2.432 3 F HA 0.608 5.135 4.527 -0.000 0.000 0.329 3 F C 0.414 176.248 175.800 0.055 0.000 1.076 3 F CA -0.674 57.352 58.000 0.043 0.000 1.018 3 F CB 1.856 40.895 39.000 0.065 0.000 1.201 3 F HN 0.461 nan 8.300 nan 0.000 0.489 4 A N 3.914 126.907 122.820 0.287 0.000 2.359 4 A HA 0.774 5.094 4.320 -0.000 0.000 0.303 4 A C -1.115 176.593 177.584 0.208 0.000 1.066 4 A CA -0.479 51.663 52.037 0.174 0.000 0.730 4 A CB 0.666 19.709 19.000 0.073 0.000 1.211 4 A HN 0.690 nan 8.150 nan 0.000 0.439 5 I N 2.397 123.068 120.570 0.168 0.000 2.441 5 I HA 0.442 4.612 4.170 -0.000 0.000 0.295 5 I C -0.700 175.450 176.117 0.054 0.000 0.994 5 I CA -0.956 60.444 61.300 0.167 0.000 1.144 5 I CB 2.109 40.224 38.000 0.191 0.000 1.314 5 I HN 0.326 nan 8.210 nan 0.000 0.445 6 V N 7.044 127.021 119.914 0.104 0.000 2.384 6 V HA 0.362 4.482 4.120 -0.000 0.000 0.287 6 V C -0.181 175.976 176.094 0.104 0.000 1.020 6 V CA -0.646 61.704 62.300 0.082 0.000 0.850 6 V CB 1.873 33.783 31.823 0.146 0.000 0.987 6 V HN 0.372 nan 8.190 nan 0.000 0.436 7 V N 4.403 124.275 119.914 -0.070 0.000 2.384 7 V HA 0.386 4.506 4.120 -0.000 0.000 0.287 7 V C 0.874 177.069 176.094 0.168 0.000 1.020 7 V CA 0.003 62.302 62.300 -0.001 0.000 0.850 7 V CB 1.577 33.207 31.823 -0.321 0.000 0.987 7 V HN 1.016 nan 8.190 nan 0.000 0.436 8 T N 0.199 114.869 114.554 0.193 0.000 3.084 8 T HA 0.368 4.717 4.350 -0.000 0.000 0.270 8 T C 0.592 175.361 174.700 0.115 0.000 1.008 8 T CA 0.300 62.470 62.100 0.116 0.000 0.900 8 T CB 0.439 69.320 68.868 0.022 0.000 1.084 8 T HN 0.772 nan 8.240 nan 0.000 0.538 9 G N 2.295 111.205 108.800 0.184 0.000 2.511 9 G HA2 0.709 4.669 3.960 -0.000 0.000 0.318 9 G HA3 0.709 4.669 3.960 -0.000 0.000 0.318 9 G C -3.053 171.996 174.900 0.248 0.000 1.210 9 G CA -2.077 43.135 45.100 0.187 0.000 0.969 9 G HN 0.037 nan 8.290 nan 0.000 0.484 10 P HA 0.213 nan 4.420 nan 0.000 0.275 10 P C 0.809 178.274 177.300 0.275 0.000 1.266 10 P CA 0.182 63.466 63.100 0.306 0.000 0.793 10 P CB 1.553 33.409 31.700 0.261 0.000 1.074 11 A N 0.582 123.571 122.820 0.282 0.000 1.898 11 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 11 A C 0.746 178.482 177.584 0.253 0.000 1.181 11 A CA 1.535 53.745 52.037 0.287 0.000 0.620 11 A CB -1.081 18.062 19.000 0.237 0.000 0.819 11 A HN 0.646 nan 8.150 nan 0.000 0.442 12 Y N -1.961 118.391 120.300 0.085 0.000 2.391 12 Y HA 0.502 5.052 4.550 -0.000 0.000 0.341 12 Y C 0.729 176.648 175.900 0.031 0.000 0.965 12 Y CA -0.142 57.989 58.100 0.050 0.000 1.067 12 Y CB 1.755 40.223 38.460 0.013 0.000 1.199 12 Y HN 0.363 nan 8.280 nan 0.000 0.450 13 G N 2.700 111.153 108.800 -0.578 0.000 3.675 13 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.206 13 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.206 13 G C -0.071 174.691 174.900 -0.230 0.000 1.086 13 G CA 0.099 45.003 45.100 -0.328 0.000 0.894 13 G HN 1.134 nan 8.290 nan 0.000 0.412 14 T N -2.370 112.100 114.554 -0.139 0.000 2.841 14 T HA 0.630 4.980 4.350 -0.000 0.000 0.296 14 T C 0.465 175.150 174.700 -0.025 0.000 1.166 14 T CA 0.413 62.476 62.100 -0.061 0.000 1.007 14 T CB 2.199 71.073 68.868 0.010 0.000 1.253 14 T HN 0.129 nan 8.240 nan 0.000 0.511 15 Q N -0.573 119.233 119.800 0.010 0.000 2.424 15 Q HA -0.022 4.318 4.340 -0.000 0.000 0.204 15 Q C 1.807 177.872 176.000 0.109 0.000 0.933 15 Q CA 0.216 56.045 55.803 0.043 0.000 0.929 15 Q CB 0.036 28.795 28.738 0.034 0.000 1.037 15 Q HN 0.605 nan 8.270 nan 0.000 0.511 16 Q N 0.075 119.961 119.800 0.143 0.000 2.062 16 Q HA -0.232 4.108 4.340 -0.000 0.000 0.209 16 Q C 1.938 178.083 176.000 0.243 0.000 0.996 16 Q CA 1.863 57.803 55.803 0.229 0.000 0.859 16 Q CB -0.343 28.527 28.738 0.220 0.000 0.920 16 Q HN 0.470 nan 8.270 nan 0.000 0.415 17 A N 0.167 123.148 122.820 0.268 0.000 2.019 17 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 17 A C 2.404 180.184 177.584 0.328 0.000 1.164 17 A CA 1.608 53.889 52.037 0.407 0.000 0.644 17 A CB -0.313 19.005 19.000 0.530 0.000 0.805 17 A HN 0.286 nan 8.150 nan 0.000 0.449 18 S N -0.112 115.695 115.700 0.179 0.000 2.371 18 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 18 S C 2.313 176.939 174.600 0.044 0.000 1.029 18 S CA 1.343 59.591 58.200 0.080 0.000 0.978 18 S CB -0.211 63.006 63.200 0.028 0.000 0.833 18 S HN 0.652 nan 8.310 nan 0.000 0.466 19 S N 1.897 117.618 115.700 0.035 0.000 2.356 19 S HA -0.038 4.432 4.470 -0.000 0.000 0.223 19 S C 2.291 176.688 174.600 -0.338 0.000 1.032 19 S CA 0.985 59.182 58.200 -0.006 0.000 1.005 19 S CB -0.547 62.778 63.200 0.210 0.000 0.867 19 S HN 0.594 nan 8.310 nan 0.000 0.449 20 A N 1.080 123.483 122.820 -0.696 0.000 1.908 20 A HA -0.124 4.195 4.320 -0.000 0.000 0.218 20 A C 1.908 179.389 177.584 -0.172 0.000 1.181 20 A CA 1.598 53.013 52.037 -1.038 0.000 0.627 20 A CB -0.877 17.819 19.000 -0.506 0.000 0.818 20 A HN 0.492 nan 8.150 nan 0.000 0.445 21 F N 0.676 120.529 119.950 -0.162 0.000 2.075 21 F HA -0.190 4.337 4.527 -0.000 0.000 0.297 21 F C 2.509 178.197 175.800 -0.187 0.000 1.113 21 F CA 2.236 60.050 58.000 -0.310 0.000 1.218 21 F CB -0.531 38.114 39.000 -0.592 0.000 0.984 21 F HN 0.321 nan 8.300 nan 0.000 0.472 22 Q N -1.004 118.678 119.800 -0.196 0.000 2.124 22 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 22 Q C 2.207 178.088 176.000 -0.199 0.000 0.977 22 Q CA 1.863 57.523 55.803 -0.239 0.000 0.850 22 Q CB -0.559 28.127 28.738 -0.088 0.000 0.901 22 Q HN 0.547 nan 8.270 nan 0.000 0.429 23 F N 1.078 120.869 119.950 -0.264 0.000 2.146 23 F HA -0.148 4.379 4.527 0.000 0.000 0.298 23 F C 2.135 177.791 175.800 -0.240 0.000 1.096 23 F CA 1.169 59.054 58.000 -0.192 0.000 1.275 23 F CB -0.284 38.639 39.000 -0.128 0.000 1.008 23 F HN -0.004 nan 8.300 nan 0.000 0.480 24 A N 0.188 122.907 122.820 -0.169 0.000 1.883 24 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 24 A C 2.144 179.500 177.584 -0.381 0.000 1.186 24 A CA 1.968 53.871 52.037 -0.223 0.000 0.624 24 A CB -0.977 17.988 19.000 -0.059 0.000 0.822 24 A HN 0.592 nan 8.150 nan 0.000 0.444 25 Q N -0.728 118.782 119.800 -0.483 0.000 2.096 25 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 25 Q C 2.425 178.213 176.000 -0.353 0.000 0.982 25 Q CA 1.399 56.937 55.803 -0.443 0.000 0.850 25 Q CB -0.401 28.041 28.738 -0.493 0.000 0.901 25 Q HN 0.698 nan 8.270 nan 0.000 0.422 26 A N 1.274 123.874 122.820 -0.366 0.000 1.898 26 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 26 A C 2.134 179.501 177.584 -0.361 0.000 1.181 26 A CA 1.541 53.383 52.037 -0.326 0.000 0.620 26 A CB -0.605 18.204 19.000 -0.318 0.000 0.819 26 A HN 0.404 nan 8.150 nan 0.000 0.442 27 L N -1.130 119.772 121.223 -0.534 0.000 2.056 27 L HA -0.002 4.338 4.340 -0.000 0.000 0.207 27 L C 2.099 178.840 176.870 -0.216 0.000 1.078 27 L CA 1.682 56.251 54.840 -0.451 0.000 0.749 27 L CB -1.013 40.556 42.059 -0.816 0.000 0.901 27 L HN 0.306 nan 8.230 nan 0.000 0.433 28 I N 0.734 121.148 120.570 -0.260 0.000 2.286 28 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 28 I C 2.725 178.728 176.117 -0.189 0.000 1.115 28 I CA 1.221 62.387 61.300 -0.223 0.000 1.392 28 I CB -0.616 37.151 38.000 -0.389 0.000 1.065 28 I HN 0.449 nan 8.210 nan 0.000 0.418 29 A N -0.281 122.421 122.820 -0.198 0.000 2.066 29 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 29 A C 1.718 179.230 177.584 -0.121 0.000 1.157 29 A CA 1.544 53.496 52.037 -0.142 0.000 0.670 29 A CB -0.434 18.484 19.000 -0.137 0.000 0.804 29 A HN 0.364 nan 8.150 nan 0.000 0.453 30 D N -1.662 118.660 120.400 -0.132 0.000 2.325 30 D HA 0.321 4.961 4.640 -0.000 0.000 0.234 30 D C 1.249 177.415 176.300 -0.222 0.000 1.122 30 D CA 0.946 54.869 54.000 -0.128 0.000 0.850 30 D CB -0.250 40.508 40.800 -0.070 0.000 0.921 30 D HN 0.445 nan 8.370 nan 0.000 0.513 31 G N 0.121 108.813 108.800 -0.179 0.000 2.205 31 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.261 31 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.261 31 G C 0.442 175.231 174.900 -0.185 0.000 0.980 31 G CA 0.174 45.160 45.100 -0.190 0.000 0.632 31 G HN 0.460 nan 8.290 nan 0.000 0.533 32 H N 0.665 119.743 119.070 0.013 0.000 2.597 32 H HA 0.497 5.053 4.556 0.000 0.000 0.370 32 H C 0.393 175.771 175.328 0.083 0.000 1.281 32 H CA 0.536 56.645 56.048 0.101 0.000 1.422 32 H CB 0.926 30.837 29.762 0.249 0.000 1.524 32 H HN 0.506 nan 8.280 nan 0.000 0.607 33 E N 1.386 121.763 120.200 0.295 0.000 2.145 33 E HA 0.212 4.562 4.350 -0.000 0.000 0.270 33 E C -1.157 175.577 176.600 0.224 0.000 0.906 33 E CA -0.924 55.586 56.400 0.183 0.000 0.761 33 E CB 0.821 30.597 29.700 0.127 0.000 1.116 33 E HN 0.165 nan 8.360 nan 0.000 0.408 34 L N 5.173 126.489 121.223 0.155 0.000 2.288 34 L HA 0.199 4.539 4.340 -0.000 0.000 0.283 34 L C 0.993 177.947 176.870 0.139 0.000 1.072 34 L CA 0.428 55.368 54.840 0.166 0.000 0.862 34 L CB 0.492 42.610 42.059 0.098 0.000 1.245 34 L HN 0.698 nan 8.230 nan 0.000 0.432 35 S N 2.657 118.441 115.700 0.140 0.000 2.359 35 S HA -0.052 4.418 4.470 -0.000 0.000 0.224 35 S C 0.792 175.450 174.600 0.096 0.000 1.035 35 S CA 1.206 59.466 58.200 0.099 0.000 1.018 35 S CB 0.002 63.247 63.200 0.075 0.000 0.876 35 S HN 0.932 nan 8.310 nan 0.000 0.448 36 S N -1.677 114.087 115.700 0.107 0.000 2.636 36 S HA 0.606 5.076 4.470 -0.000 0.000 0.266 36 S C -1.526 173.128 174.600 0.090 0.000 1.147 36 S CA -0.845 57.415 58.200 0.100 0.000 0.815 36 S CB 1.666 64.924 63.200 0.097 0.000 1.119 36 S HN 0.199 nan 8.310 nan 0.000 0.470 37 V N 1.848 121.795 119.914 0.056 0.000 2.483 37 V HA 0.602 4.722 4.120 -0.000 0.000 0.297 37 V C -1.309 174.711 176.094 -0.123 0.000 1.027 37 V CA -0.458 61.778 62.300 -0.106 0.000 0.855 37 V CB 1.161 32.835 31.823 -0.249 0.000 0.995 37 V HN 0.835 nan 8.190 nan 0.000 0.424 38 F N 5.732 125.497 119.950 -0.308 0.000 2.415 38 F HA 0.712 5.239 4.527 -0.000 0.000 0.348 38 F C -0.705 174.904 175.800 -0.319 0.000 1.119 38 F CA -0.987 56.886 58.000 -0.212 0.000 1.069 38 F CB 0.928 39.798 39.000 -0.216 0.000 1.124 38 F HN 0.364 nan 8.300 nan 0.000 0.472 39 F N 7.611 127.197 119.950 -0.606 0.000 2.411 39 F HA 0.451 4.978 4.527 -0.000 0.000 0.352 39 F C -0.482 175.105 175.800 -0.356 0.000 1.123 39 F CA -0.720 57.080 58.000 -0.333 0.000 1.044 39 F CB 0.713 39.558 39.000 -0.259 0.000 1.135 39 F HN 0.507 nan 8.300 nan 0.000 0.461 40 Y N 0.594 120.823 120.300 -0.118 0.000 2.728 40 Y HA 0.778 5.328 4.550 -0.000 0.000 0.330 40 Y C 0.249 176.142 175.900 -0.013 0.000 1.234 40 Y CA -1.963 56.094 58.100 -0.072 0.000 1.070 40 Y CB 1.189 39.701 38.460 0.086 0.000 1.300 40 Y HN 0.606 nan 8.280 nan 0.000 0.467 41 R N -0.495 119.934 120.500 -0.119 0.000 3.878 41 R HA -0.240 4.100 4.340 -0.000 0.000 0.446 41 R C 0.696 176.909 176.300 -0.146 0.000 0.241 41 R CA 1.374 57.352 56.100 -0.204 0.000 1.411 41 R CB -1.186 28.910 30.300 -0.340 0.000 1.019 41 R HN 0.893 nan 8.270 nan 0.000 0.555 42 E N 0.718 120.866 120.200 -0.086 0.000 2.401 42 E HA -0.033 4.317 4.350 -0.000 0.000 0.199 42 E C 1.785 178.391 176.600 0.009 0.000 1.023 42 E CA 1.327 57.708 56.400 -0.033 0.000 0.859 42 E CB -0.347 29.443 29.700 0.150 0.000 0.780 42 E HN 0.611 nan 8.360 nan 0.000 0.523 43 G N 0.520 109.356 108.800 0.061 0.000 2.498 43 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.219 43 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.219 43 G C 1.635 176.606 174.900 0.118 0.000 1.119 43 G CA 0.952 46.175 45.100 0.205 0.000 0.766 43 G HN 0.374 nan 8.290 nan 0.000 0.552 44 V N -2.673 117.173 119.914 -0.114 0.000 2.913 44 V HA -0.089 4.031 4.120 -0.000 0.000 0.260 44 V C 2.181 178.085 176.094 -0.317 0.000 1.098 44 V CA 0.869 63.013 62.300 -0.260 0.000 1.121 44 V CB -1.025 30.615 31.823 -0.305 0.000 0.714 44 V HN 0.304 nan 8.190 nan 0.000 0.487 45 Y N 1.586 121.832 120.300 -0.091 0.000 2.421 45 Y HA 0.029 4.579 4.550 -0.000 0.000 0.292 45 Y C 2.495 178.300 175.900 -0.158 0.000 1.136 45 Y CA 0.821 58.863 58.100 -0.097 0.000 1.255 45 Y CB -0.951 37.502 38.460 -0.011 0.000 0.991 45 Y HN 0.364 nan 8.280 nan 0.000 0.552 46 N N -0.213 118.443 118.700 -0.072 0.000 2.443 46 N HA -0.087 4.653 4.740 -0.000 0.000 0.184 46 N C 1.434 176.560 175.510 -0.641 0.000 1.037 46 N CA 1.026 53.978 53.050 -0.163 0.000 0.896 46 N CB 0.005 38.355 38.487 -0.228 0.000 0.959 46 N HN 0.315 nan 8.380 nan 0.000 0.442 47 A N 0.269 122.529 122.820 -0.933 0.000 2.387 47 A HA 0.063 4.383 4.320 -0.000 0.000 0.234 47 A C 0.549 177.772 177.584 -0.602 0.000 1.253 47 A CA -0.357 50.845 52.037 -1.393 0.000 0.894 47 A CB -0.025 18.125 19.000 -1.416 0.000 0.963 47 A HN 0.039 nan 8.150 nan 0.000 0.508 48 N N 1.140 119.654 118.700 -0.310 0.000 2.401 48 N HA -0.001 4.739 4.740 -0.000 0.000 0.255 48 N C 0.830 176.271 175.510 -0.115 0.000 1.110 48 N CA 0.019 52.984 53.050 -0.142 0.000 0.949 48 N CB 0.669 39.143 38.487 -0.022 0.000 1.110 48 N HN 0.464 nan 8.380 nan 0.000 0.490 49 Q N 3.888 123.628 119.800 -0.100 0.000 2.291 49 Q HA -0.053 4.287 4.340 -0.000 0.000 0.205 49 Q C 0.710 176.686 176.000 -0.040 0.000 0.970 49 Q CA 0.978 56.747 55.803 -0.056 0.000 0.876 49 Q CB 0.191 28.906 28.738 -0.038 0.000 0.935 49 Q HN 0.734 nan 8.270 nan 0.000 0.455 50 L N 0.840 122.038 121.223 -0.041 0.000 2.599 50 L HA 0.078 4.418 4.340 -0.000 0.000 0.230 50 L C 0.645 177.490 176.870 -0.042 0.000 1.141 50 L CA -0.078 54.740 54.840 -0.037 0.000 0.877 50 L CB -0.167 41.872 42.059 -0.033 0.000 1.009 50 L HN -0.062 nan 8.230 nan 0.000 0.447 51 T N 0.748 115.277 114.554 -0.042 0.000 2.831 51 T HA 0.014 4.364 4.350 -0.000 0.000 0.291 51 T C 0.604 175.271 174.700 -0.055 0.000 0.981 51 T CA 0.437 62.511 62.100 -0.043 0.000 1.174 51 T CB 0.293 69.148 68.868 -0.021 0.000 0.929 51 T HN 0.118 nan 8.240 nan 0.000 0.532 52 S N 5.416 121.072 115.700 -0.072 0.000 2.252 52 S HA 0.312 4.782 4.470 -0.000 0.000 0.187 52 S C -1.699 172.840 174.600 -0.103 0.000 1.587 52 S CA -1.116 57.036 58.200 -0.079 0.000 1.215 52 S CB 0.506 63.664 63.200 -0.070 0.000 1.085 52 S HN 0.638 nan 8.310 nan 0.000 0.466 53 P HA 0.462 nan 4.420 nan 0.000 0.274 53 P C -0.190 177.053 177.300 -0.096 0.000 1.246 53 P CA -0.468 62.560 63.100 -0.119 0.000 0.795 53 P CB 0.598 32.246 31.700 -0.088 0.000 1.006 54 A N 0.982 123.747 122.820 -0.091 0.000 2.313 54 A HA 0.221 4.541 4.320 -0.000 0.000 0.261 54 A C 1.777 179.333 177.584 -0.046 0.000 1.090 54 A CA 0.011 52.009 52.037 -0.064 0.000 0.807 54 A CB -0.411 18.554 19.000 -0.058 0.000 1.055 54 A HN 0.536 nan 8.150 nan 0.000 0.492 55 S N 0.590 116.269 115.700 -0.036 0.000 2.392 55 S HA -0.189 4.281 4.470 -0.000 0.000 0.232 55 S C 1.289 175.880 174.600 -0.015 0.000 1.041 55 S CA 1.887 60.070 58.200 -0.028 0.000 1.026 55 S CB -0.362 62.826 63.200 -0.021 0.000 0.845 55 S HN 0.905 nan 8.310 nan 0.000 0.465 56 D N 0.790 121.187 120.400 -0.005 0.000 2.325 56 D HA 0.058 4.698 4.640 -0.000 0.000 0.225 56 D C 0.005 176.326 176.300 0.035 0.000 1.096 56 D CA 0.060 54.069 54.000 0.015 0.000 0.844 56 D CB -0.073 40.735 40.800 0.014 0.000 0.925 56 D HN 0.397 nan 8.370 nan 0.000 0.513 57 E N 0.014 120.230 120.200 0.027 0.000 2.195 57 E HA 0.266 4.616 4.350 -0.000 0.000 0.271 57 E C -0.932 175.719 176.600 0.085 0.000 0.923 57 E CA -1.114 55.327 56.400 0.067 0.000 0.790 57 E CB 1.723 31.443 29.700 0.032 0.000 1.155 57 E HN -0.032 nan 8.360 nan 0.000 0.402 58 F N 2.820 122.763 119.950 -0.011 0.000 2.602 58 F HA -0.059 4.468 4.527 -0.000 0.000 0.385 58 F C 0.608 176.370 175.800 -0.062 0.000 1.063 58 F CA 0.201 58.176 58.000 -0.042 0.000 1.233 58 F CB 0.373 39.344 39.000 -0.048 0.000 1.067 58 F HN 0.300 nan 8.300 nan 0.000 0.564 59 D N 6.894 126.882 120.400 -0.688 0.000 2.517 59 D HA 0.017 4.657 4.640 -0.000 0.000 0.220 59 D C 1.018 176.887 176.300 -0.718 0.000 1.158 59 D CA -0.124 53.572 54.000 -0.508 0.000 0.992 59 D CB 0.304 40.877 40.800 -0.379 0.000 1.058 59 D HN 0.628 nan 8.370 nan 0.000 0.516 60 L N 4.216 125.190 121.223 -0.415 0.000 2.046 60 L HA -0.151 4.188 4.340 -0.000 0.000 0.208 60 L C 2.067 178.789 176.870 -0.248 0.000 1.077 60 L CA 1.494 56.120 54.840 -0.357 0.000 0.747 60 L CB -0.379 41.669 42.059 -0.018 0.000 0.896 60 L HN 0.238 nan 8.230 nan 0.000 0.432 61 V N 0.126 120.041 119.914 0.001 0.000 2.287 61 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 61 V C 2.779 178.959 176.094 0.143 0.000 1.053 61 V CA 2.208 64.629 62.300 0.201 0.000 1.027 61 V CB -0.849 31.033 31.823 0.098 0.000 0.646 61 V HN 0.546 nan 8.190 nan 0.000 0.447 62 R N 0.262 120.732 120.500 -0.050 0.000 2.096 62 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 62 R C 2.272 178.509 176.300 -0.106 0.000 1.127 62 R CA 1.575 57.635 56.100 -0.068 0.000 0.968 62 R CB -0.398 29.814 30.300 -0.148 0.000 0.861 62 R HN 0.485 nan 8.270 nan 0.000 0.440 63 A N 0.258 122.887 122.820 -0.318 0.000 1.902 63 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 63 A C 1.890 179.404 177.584 -0.117 0.000 1.181 63 A CA 1.246 53.038 52.037 -0.409 0.000 0.623 63 A CB -0.981 17.366 19.000 -1.089 0.000 0.818 63 A HN 0.601 nan 8.150 nan 0.000 0.443 64 W N -0.297 120.997 121.300 -0.010 0.000 2.355 64 W HA -0.183 4.477 4.660 -0.000 0.000 0.309 64 W C 2.687 179.196 176.519 -0.017 0.000 1.206 64 W CA 1.233 58.639 57.345 0.102 0.000 1.284 64 W CB -0.181 29.381 29.460 0.170 0.000 1.145 64 W HN 0.506 nan 8.180 nan 0.000 0.502 65 Q N 0.866 120.797 119.800 0.219 0.000 2.061 65 Q HA -0.343 3.996 4.340 -0.000 0.000 0.204 65 Q C 2.283 178.335 176.000 0.087 0.000 0.984 65 Q CA 2.124 57.982 55.803 0.091 0.000 0.846 65 Q CB -0.527 28.279 28.738 0.112 0.000 0.902 65 Q HN 0.394 nan 8.270 nan 0.000 0.421 66 Q N -0.143 119.717 119.800 0.101 0.000 2.170 66 Q HA -0.189 4.151 4.340 -0.000 0.000 0.203 66 Q C 2.078 178.167 176.000 0.148 0.000 0.976 66 Q CA 1.208 57.068 55.803 0.096 0.000 0.858 66 Q CB -0.057 28.732 28.738 0.086 0.000 0.907 66 Q HN 0.451 nan 8.270 nan 0.000 0.433 67 L N 1.344 122.718 121.223 0.252 0.000 2.093 67 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 67 L C 2.105 179.112 176.870 0.227 0.000 1.085 67 L CA 1.850 56.886 54.840 0.326 0.000 0.755 67 L CB -0.747 41.589 42.059 0.463 0.000 0.904 67 L HN 0.357 nan 8.230 nan 0.000 0.435 68 N N -0.250 118.537 118.700 0.145 0.000 2.106 68 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 68 N C 1.778 177.316 175.510 0.047 0.000 1.029 68 N CA 1.393 54.486 53.050 0.071 0.000 0.848 68 N CB 0.068 38.545 38.487 -0.017 0.000 1.007 68 N HN 0.437 nan 8.380 nan 0.000 0.423 69 A N 0.893 123.732 122.820 0.032 0.000 1.902 69 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 69 A C 2.184 179.747 177.584 -0.035 0.000 1.181 69 A CA 1.299 53.338 52.037 0.004 0.000 0.623 69 A CB -0.504 18.499 19.000 0.005 0.000 0.818 69 A HN 0.512 nan 8.150 nan 0.000 0.443 70 Q N -1.764 117.989 119.800 -0.078 0.000 2.163 70 Q HA -0.017 4.323 4.340 -0.000 0.000 0.198 70 Q C 0.845 176.600 176.000 -0.409 0.000 0.954 70 Q CA 1.014 56.659 55.803 -0.264 0.000 0.851 70 Q CB 0.078 28.586 28.738 -0.383 0.000 0.928 70 Q HN 0.791 nan 8.270 nan 0.000 0.459 71 H N -1.437 117.660 119.070 0.045 0.000 2.674 71 H HA 0.229 4.785 4.556 0.000 0.000 0.274 71 H C 0.733 176.088 175.328 0.044 0.000 1.121 71 H CA 0.518 56.590 56.048 0.041 0.000 1.132 71 H CB 1.076 30.863 29.762 0.042 0.000 1.606 71 H HN 0.392 nan 8.280 nan 0.000 0.558 72 G N 1.777 110.639 108.800 0.103 0.000 2.258 72 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.274 72 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.274 72 G C 0.382 175.339 174.900 0.095 0.000 1.021 72 G CA 0.568 45.716 45.100 0.080 0.000 0.798 72 G HN 0.232 nan 8.290 nan 0.000 0.507 73 V N 0.597 120.586 119.914 0.125 0.000 2.508 73 V HA 0.533 4.653 4.120 -0.000 0.000 0.281 73 V C 1.085 177.227 176.094 0.080 0.000 1.041 73 V CA -0.107 62.265 62.300 0.120 0.000 1.016 73 V CB 1.130 33.051 31.823 0.164 0.000 0.984 73 V HN 1.006 nan 8.190 nan 0.000 0.478 74 A N 6.783 129.647 122.820 0.073 0.000 2.409 74 A HA 0.610 4.930 4.320 -0.000 0.000 0.267 74 A C -0.260 177.357 177.584 0.056 0.000 1.127 74 A CA -0.321 51.749 52.037 0.054 0.000 0.795 74 A CB -0.076 18.964 19.000 0.067 0.000 1.061 74 A HN 0.830 nan 8.150 nan 0.000 0.502 75 L N 3.914 125.134 121.223 -0.004 0.000 2.283 75 L HA 0.270 4.610 4.340 -0.000 0.000 0.281 75 L C -0.287 176.643 176.870 0.100 0.000 1.033 75 L CA -0.120 54.714 54.840 -0.009 0.000 0.848 75 L CB 0.384 42.137 42.059 -0.509 0.000 1.226 75 L HN 0.760 nan 8.230 nan 0.000 0.429 76 N N 3.847 122.662 118.700 0.191 0.000 2.419 76 N HA 0.576 5.316 4.740 -0.000 0.000 0.277 76 N C -1.022 174.464 175.510 -0.040 0.000 1.006 76 N CA -0.709 52.427 53.050 0.144 0.000 0.923 76 N CB 2.106 40.758 38.487 0.276 0.000 1.140 76 N HN 0.291 nan 8.380 nan 0.000 0.488 77 I N 1.663 122.189 120.570 -0.074 0.000 2.406 77 I HA 0.144 4.314 4.170 -0.000 0.000 0.290 77 I C 0.017 176.013 176.117 -0.202 0.000 0.999 77 I CA -1.097 60.079 61.300 -0.206 0.000 1.124 77 I CB 1.240 39.167 38.000 -0.122 0.000 1.289 77 I HN 0.608 nan 8.210 nan 0.000 0.441 78 C N 6.931 126.055 119.300 -0.294 0.000 2.662 78 C HA 0.065 4.525 4.460 -0.000 0.000 0.402 78 C C 2.179 177.169 174.990 0.000 0.000 1.397 78 C CA 0.115 59.127 59.018 -0.010 0.000 1.575 78 C CB -0.778 27.043 27.740 0.134 0.000 2.406 78 C HN 0.811 nan 8.230 nan 0.000 0.609 79 V N 6.816 126.747 119.914 0.029 0.000 2.324 79 V HA -0.171 3.949 4.120 -0.000 0.000 0.250 79 V C 2.376 178.474 176.094 0.006 0.000 1.060 79 V CA 2.956 65.262 62.300 0.010 0.000 1.042 79 V CB -0.758 31.080 31.823 0.026 0.000 0.650 79 V HN 1.057 nan 8.190 nan 0.000 0.450 80 A N -0.312 122.525 122.820 0.030 0.000 1.898 80 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 80 A C 2.432 180.019 177.584 0.005 0.000 1.181 80 A CA 2.102 54.153 52.037 0.023 0.000 0.620 80 A CB -1.057 17.968 19.000 0.042 0.000 0.819 80 A HN 0.879 nan 8.150 nan 0.000 0.442 81 A N -0.259 122.567 122.820 0.011 0.000 1.972 81 A HA 0.200 4.520 4.320 -0.000 0.000 0.219 81 A C 2.446 179.975 177.584 -0.091 0.000 1.169 81 A CA 1.944 53.965 52.037 -0.027 0.000 0.635 81 A CB -0.845 18.155 19.000 0.001 0.000 0.810 81 A HN 0.972 nan 8.150 nan 0.000 0.446 82 A N -0.615 122.150 122.820 -0.092 0.000 1.873 82 A HA 0.051 4.371 4.320 -0.000 0.000 0.215 82 A C 2.002 179.533 177.584 -0.088 0.000 1.186 82 A CA 1.557 53.516 52.037 -0.129 0.000 0.616 82 A CB -0.547 18.383 19.000 -0.118 0.000 0.823 82 A HN 0.381 nan 8.150 nan 0.000 0.442 83 L N -0.108 121.085 121.223 -0.050 0.000 2.042 83 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 83 L C 2.594 179.450 176.870 -0.023 0.000 1.076 83 L CA 1.754 56.576 54.840 -0.029 0.000 0.749 83 L CB -0.655 41.396 42.059 -0.014 0.000 0.893 83 L HN 0.330 nan 8.230 nan 0.000 0.432 84 R N -0.892 119.592 120.500 -0.026 0.000 2.193 84 R HA -0.066 4.274 4.340 -0.000 0.000 0.229 84 R C 1.572 177.865 176.300 -0.012 0.000 1.110 84 R CA 0.861 56.952 56.100 -0.016 0.000 0.988 84 R CB -0.152 30.139 30.300 -0.016 0.000 0.871 84 R HN 0.356 nan 8.270 nan 0.000 0.458 85 R N -0.575 119.899 120.500 -0.044 0.000 2.468 85 R HA 0.133 4.473 4.340 -0.000 0.000 0.280 85 R C 0.447 176.786 176.300 0.065 0.000 0.963 85 R CA 0.419 56.511 56.100 -0.013 0.000 1.083 85 R CB 1.139 31.286 30.300 -0.255 0.000 1.200 85 R HN 0.270 nan 8.270 nan 0.000 0.541 86 G N 1.101 109.916 108.800 0.024 0.000 2.182 86 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.248 86 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.248 86 G C -0.188 174.721 174.900 0.016 0.000 1.042 86 G CA -0.043 45.077 45.100 0.033 0.000 0.775 86 G HN 0.151 nan 8.290 nan 0.000 0.501 87 V N 0.786 120.682 119.914 -0.030 0.000 2.325 87 V HA 0.670 4.790 4.120 -0.000 0.000 0.280 87 V C 0.490 176.545 176.094 -0.065 0.000 1.016 87 V CA -0.200 62.062 62.300 -0.062 0.000 0.818 87 V CB 1.420 33.169 31.823 -0.124 0.000 1.019 87 V HN 1.172 nan 8.190 nan 0.000 0.434 88 V N 1.610 121.496 119.914 -0.047 0.000 3.040 88 V HA 0.838 4.958 4.120 -0.000 0.000 0.312 88 V C -0.670 175.404 176.094 -0.032 0.000 1.115 88 V CA -0.760 61.519 62.300 -0.036 0.000 0.998 88 V CB 2.383 34.193 31.823 -0.021 0.000 1.042 88 V HN 0.717 nan 8.190 nan 0.000 0.433 89 D N 0.589 120.976 120.400 -0.022 0.000 2.478 89 D HA 0.253 4.893 4.640 -0.000 0.000 0.263 89 D C 0.783 177.079 176.300 -0.007 0.000 1.153 89 D CA -0.174 53.818 54.000 -0.013 0.000 1.038 89 D CB 1.718 42.515 40.800 -0.004 0.000 1.120 89 D HN 0.782 nan 8.370 nan 0.000 0.564 90 E N -0.359 119.840 120.200 -0.002 0.000 2.058 90 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 90 E C 1.570 178.170 176.600 0.000 0.000 0.997 90 E CA 1.854 58.253 56.400 -0.001 0.000 0.801 90 E CB -0.033 29.668 29.700 0.002 0.000 0.746 90 E HN 0.569 nan 8.360 nan 0.000 0.450 91 T N 1.214 115.770 114.554 0.003 0.000 2.652 91 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 91 T C 1.626 176.327 174.700 0.002 0.000 1.039 91 T CA 1.308 63.410 62.100 0.004 0.000 1.153 91 T CB -0.213 68.659 68.868 0.007 0.000 0.863 91 T HN 0.169 nan 8.240 nan 0.000 0.428 92 E N 1.068 121.269 120.200 0.001 0.000 2.110 92 E HA -0.050 4.300 4.350 -0.000 0.000 0.193 92 E C 2.531 179.130 176.600 -0.001 0.000 0.988 92 E CA 1.071 57.471 56.400 -0.000 0.000 0.804 92 E CB -0.469 29.230 29.700 -0.003 0.000 0.745 92 E HN 0.510 nan 8.360 nan 0.000 0.458 93 A N 0.999 123.817 122.820 -0.003 0.000 1.902 93 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 93 A C 2.493 180.077 177.584 -0.001 0.000 1.181 93 A CA 1.952 53.987 52.037 -0.003 0.000 0.623 93 A CB -1.053 17.944 19.000 -0.004 0.000 0.818 93 A HN 0.342 nan 8.150 nan 0.000 0.443 94 G N -0.599 108.201 108.800 -0.000 0.000 2.418 94 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 94 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 94 G C 1.763 176.664 174.900 0.002 0.000 1.158 94 G CA 0.873 45.974 45.100 0.001 0.000 0.771 94 G HN 0.568 nan 8.290 nan 0.000 0.545 95 R N -0.348 120.153 120.500 0.002 0.000 2.115 95 R HA 0.137 4.477 4.340 -0.000 0.000 0.230 95 R C 2.313 178.614 176.300 0.002 0.000 1.111 95 R CA 0.589 56.691 56.100 0.003 0.000 0.976 95 R CB -0.288 30.014 30.300 0.004 0.000 0.870 95 R HN 0.332 nan 8.270 nan 0.000 0.445 96 L N -0.513 120.710 121.223 0.001 0.000 2.558 96 L HA 0.176 4.516 4.340 -0.000 0.000 0.225 96 L C 1.048 177.918 176.870 0.001 0.000 1.128 96 L CA 0.339 55.180 54.840 0.001 0.000 0.868 96 L CB 0.203 42.262 42.059 0.000 0.000 1.006 96 L HN 0.417 nan 8.230 nan 0.000 0.454 97 G N 0.763 109.563 108.800 0.001 0.000 2.160 97 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.251 97 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.251 97 G C 0.136 175.036 174.900 -0.000 0.000 1.008 97 G CA -0.105 44.995 45.100 0.000 0.000 0.724 97 G HN 0.228 nan 8.290 nan 0.000 0.514 98 L N -0.475 120.748 121.223 -0.001 0.000 2.375 98 L HA 0.577 4.917 4.340 -0.000 0.000 0.271 98 L C 1.892 178.760 176.870 -0.002 0.000 1.107 98 L CA -0.174 54.665 54.840 -0.002 0.000 0.806 98 L CB 1.187 43.245 42.059 -0.002 0.000 1.146 98 L HN 0.164 nan 8.230 nan 0.000 0.447 99 A N 1.649 124.468 122.820 -0.003 0.000 2.119 99 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 99 A C 0.907 178.488 177.584 -0.004 0.000 1.153 99 A CA 1.207 53.242 52.037 -0.003 0.000 0.692 99 A CB -0.237 18.761 19.000 -0.003 0.000 0.799 99 A HN 0.798 nan 8.150 nan 0.000 0.458 100 S N -2.306 113.391 115.700 -0.005 0.000 2.727 100 S HA 0.658 5.128 4.470 -0.000 0.000 0.278 100 S C -0.510 174.086 174.600 -0.008 0.000 1.186 100 S CA 0.073 58.269 58.200 -0.006 0.000 0.836 100 S CB 1.048 64.244 63.200 -0.008 0.000 1.186 100 S HN 1.105 nan 8.310 nan 0.000 0.499 101 S N -0.103 115.591 115.700 -0.010 0.000 2.697 101 S HA 0.732 5.202 4.470 -0.000 0.000 0.289 101 S C -0.854 173.734 174.600 -0.019 0.000 1.149 101 S CA -0.400 57.791 58.200 -0.014 0.000 0.850 101 S CB 1.463 64.656 63.200 -0.012 0.000 1.151 101 S HN 1.239 nan 8.310 nan 0.000 0.491 102 N N -0.118 118.565 118.700 -0.029 0.000 2.301 102 N HA 0.139 4.878 4.740 -0.000 0.000 0.247 102 N C -0.885 174.586 175.510 -0.064 0.000 1.347 102 N CA -0.372 52.655 53.050 -0.039 0.000 0.844 102 N CB -0.310 38.155 38.487 -0.035 0.000 1.332 102 N HN 0.528 nan 8.380 nan 0.000 0.494 103 L N 1.975 123.162 121.223 -0.060 0.000 2.361 103 L HA 0.304 4.644 4.340 -0.000 0.000 0.278 103 L C 0.491 177.330 176.870 -0.051 0.000 1.113 103 L CA -0.048 54.741 54.840 -0.085 0.000 0.849 103 L CB 0.711 42.740 42.059 -0.050 0.000 1.155 103 L HN 0.191 nan 8.230 nan 0.000 0.452 104 Q N 3.759 123.501 119.800 -0.097 0.000 2.311 104 Q HA 0.047 4.387 4.340 -0.000 0.000 0.272 104 Q C -0.352 175.766 176.000 0.196 0.000 1.012 104 Q CA 0.355 56.181 55.803 0.037 0.000 0.891 104 Q CB 0.538 29.283 28.738 0.013 0.000 1.201 104 Q HN 0.642 nan 8.270 nan 0.000 0.391 105 Q N 2.878 122.761 119.800 0.138 0.000 2.286 105 Q HA 0.214 4.554 4.340 -0.000 0.000 0.290 105 Q C 0.367 176.458 176.000 0.151 0.000 1.049 105 Q CA 1.622 57.495 55.803 0.117 0.000 0.923 105 Q CB 0.192 28.971 28.738 0.068 0.000 1.183 105 Q HN 0.982 nan 8.270 nan 0.000 0.383 106 G N 3.651 112.511 108.800 0.099 0.000 2.253 106 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.209 106 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.209 106 G C -0.254 174.578 174.900 -0.114 0.000 0.997 106 G CA -0.209 44.887 45.100 -0.007 0.000 0.640 106 G HN 0.508 nan 8.290 nan 0.000 0.496 107 F N 1.783 121.716 119.950 -0.029 0.000 2.399 107 F HA 0.668 5.195 4.527 -0.000 0.000 0.328 107 F C 0.558 176.334 175.800 -0.040 0.000 1.084 107 F CA -0.113 57.846 58.000 -0.068 0.000 1.053 107 F CB 2.213 41.119 39.000 -0.156 0.000 1.209 107 F HN -0.062 nan 8.300 nan 0.000 0.502 108 T N 4.241 118.883 114.554 0.147 0.000 2.840 108 T HA 0.373 4.723 4.350 -0.000 0.000 0.287 108 T C -0.623 174.124 174.700 0.078 0.000 0.991 108 T CA -0.715 61.441 62.100 0.092 0.000 0.964 108 T CB 1.051 69.962 68.868 0.071 0.000 0.954 108 T HN 0.094 nan 8.240 nan 0.000 0.438 109 L N 3.892 125.146 121.223 0.053 0.000 2.453 109 L HA 0.531 4.871 4.340 -0.000 0.000 0.272 109 L C 0.928 177.833 176.870 0.058 0.000 1.182 109 L CA 0.507 55.368 54.840 0.034 0.000 0.858 109 L CB 0.025 42.095 42.059 0.020 0.000 1.120 109 L HN 1.005 nan 8.230 nan 0.000 0.474 110 S N 0.516 116.262 115.700 0.076 0.000 2.656 110 S HA 0.825 5.295 4.470 -0.000 0.000 0.273 110 S C -0.263 174.425 174.600 0.147 0.000 1.168 110 S CA -0.462 57.808 58.200 0.118 0.000 0.817 110 S CB 1.356 64.657 63.200 0.169 0.000 1.146 110 S HN 0.754 nan 8.310 nan 0.000 0.475 111 G N -0.391 108.489 108.800 0.133 0.000 2.547 111 G HA2 0.524 4.484 3.960 -0.000 0.000 0.291 111 G HA3 0.524 4.484 3.960 -0.000 0.000 0.291 111 G C 0.435 175.429 174.900 0.156 0.000 1.211 111 G CA -1.081 44.091 45.100 0.121 0.000 0.950 111 G HN 0.740 nan 8.290 nan 0.000 0.504 112 L N 0.689 121.975 121.223 0.104 0.000 2.456 112 L HA 0.021 4.361 4.340 -0.000 0.000 0.224 112 L C 2.906 179.693 176.870 -0.139 0.000 1.148 112 L CA 0.759 55.605 54.840 0.011 0.000 0.825 112 L CB -0.239 41.842 42.059 0.036 0.000 0.937 112 L HN 0.723 nan 8.230 nan 0.000 0.450 113 G N -0.114 108.648 108.800 -0.065 0.000 2.450 113 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.220 113 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.220 113 G C 1.772 176.589 174.900 -0.138 0.000 1.130 113 G CA 0.774 45.823 45.100 -0.086 0.000 0.760 113 G HN 0.471 nan 8.290 nan 0.000 0.557 114 A N 0.313 123.056 122.820 -0.128 0.000 1.972 114 A HA 0.070 4.390 4.320 -0.000 0.000 0.219 114 A C 2.306 179.659 177.584 -0.384 0.000 1.169 114 A CA 1.631 53.585 52.037 -0.138 0.000 0.635 114 A CB -0.300 18.738 19.000 0.063 0.000 0.810 114 A HN 0.473 nan 8.150 nan 0.000 0.446 115 L N -0.578 120.170 121.223 -0.791 0.000 2.072 115 L HA 0.091 4.431 4.340 -0.000 0.000 0.205 115 L C 2.573 179.164 176.870 -0.464 0.000 1.079 115 L CA 2.040 56.290 54.840 -0.984 0.000 0.752 115 L CB -0.758 40.446 42.059 -1.426 0.000 0.906 115 L HN 0.288 nan 8.230 nan 0.000 0.436 116 A N -0.609 122.014 122.820 -0.329 0.000 1.873 116 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 116 A C 2.095 179.591 177.584 -0.147 0.000 1.186 116 A CA 1.504 53.425 52.037 -0.193 0.000 0.616 116 A CB -0.564 18.354 19.000 -0.138 0.000 0.823 116 A HN 0.540 nan 8.150 nan 0.000 0.442 117 E N 0.224 120.342 120.200 -0.138 0.000 2.085 117 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 117 E C 2.313 178.860 176.600 -0.090 0.000 0.994 117 E CA 1.290 57.634 56.400 -0.092 0.000 0.801 117 E CB -0.633 29.024 29.700 -0.071 0.000 0.743 117 E HN 0.589 nan 8.360 nan 0.000 0.453 118 A N 1.301 124.051 122.820 -0.118 0.000 1.902 118 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 118 A C 2.508 180.040 177.584 -0.086 0.000 1.181 118 A CA 1.795 53.778 52.037 -0.090 0.000 0.623 118 A CB -0.468 18.468 19.000 -0.107 0.000 0.818 118 A HN 0.176 nan 8.150 nan 0.000 0.443 119 S N -0.244 115.389 115.700 -0.112 0.000 2.383 119 S HA -0.024 4.446 4.470 -0.000 0.000 0.227 119 S C 1.741 176.297 174.600 -0.073 0.000 1.026 119 S CA 1.344 59.489 58.200 -0.091 0.000 0.981 119 S CB -0.346 62.791 63.200 -0.104 0.000 0.818 119 S HN 0.504 nan 8.310 nan 0.000 0.472 120 L N 1.086 122.266 121.223 -0.072 0.000 2.240 120 L HA -0.009 4.331 4.340 -0.000 0.000 0.211 120 L C 2.627 179.466 176.870 -0.051 0.000 1.106 120 L CA 1.379 56.185 54.840 -0.057 0.000 0.793 120 L CB -0.641 41.386 42.059 -0.054 0.000 0.927 120 L HN 0.461 nan 8.230 nan 0.000 0.446 121 T N -4.924 109.599 114.554 -0.052 0.000 3.000 121 T HA 0.110 4.460 4.350 -0.000 0.000 0.248 121 T C 0.892 175.562 174.700 -0.051 0.000 1.034 121 T CA -0.298 61.776 62.100 -0.045 0.000 1.060 121 T CB -0.407 68.440 68.868 -0.035 0.000 0.983 121 T HN 0.092 nan 8.240 nan 0.000 0.482 122 C N 2.997 122.262 119.300 -0.058 0.000 2.595 122 C HA 0.309 4.769 4.460 -0.000 0.000 0.384 122 C C 1.794 176.716 174.990 -0.113 0.000 1.289 122 C CA -0.546 58.427 59.018 -0.075 0.000 2.372 122 C CB 0.680 28.386 27.740 -0.058 0.000 2.593 122 C HN 0.506 nan 8.230 nan 0.000 0.639 123 D N 0.438 120.734 120.400 -0.173 0.000 2.149 123 D HA -0.007 4.633 4.640 -0.000 0.000 0.201 123 D C 0.753 176.900 176.300 -0.255 0.000 0.972 123 D CA 1.294 55.167 54.000 -0.211 0.000 0.835 123 D CB 0.208 40.849 40.800 -0.266 0.000 0.966 123 D HN 0.447 nan 8.370 nan 0.000 0.476 124 R N -0.091 120.194 120.500 -0.359 0.000 2.725 124 R HA 0.557 4.897 4.340 -0.000 0.000 0.277 124 R C -1.063 175.210 176.300 -0.046 0.000 0.987 124 R CA -0.782 55.158 56.100 -0.266 0.000 0.901 124 R CB 2.595 32.580 30.300 -0.526 0.000 1.207 124 R HN -0.230 nan 8.270 nan 0.000 0.463 125 V N 2.335 122.278 119.914 0.048 0.000 2.447 125 V HA 0.338 4.458 4.120 -0.000 0.000 0.292 125 V C -0.509 175.643 176.094 0.098 0.000 1.021 125 V CA -0.806 61.548 62.300 0.089 0.000 0.850 125 V CB 2.173 34.005 31.823 0.014 0.000 1.005 125 V HN 0.414 nan 8.190 nan 0.000 0.426 126 V N 5.378 125.383 119.914 0.152 0.000 2.398 126 V HA 0.466 4.586 4.120 -0.000 0.000 0.286 126 V C -0.167 175.920 176.094 -0.012 0.000 1.026 126 V CA -0.585 61.714 62.300 -0.001 0.000 0.868 126 V CB 1.612 33.391 31.823 -0.074 0.000 0.982 126 V HN 0.907 nan 8.190 nan 0.000 0.443 127 Q N 3.936 123.640 119.800 -0.160 0.000 2.307 127 Q HA 0.662 5.002 4.340 -0.000 0.000 0.262 127 Q C -1.344 174.497 176.000 -0.264 0.000 0.961 127 Q CA -0.204 55.555 55.803 -0.074 0.000 0.882 127 Q CB 2.090 30.814 28.738 -0.024 0.000 1.264 127 Q HN 0.642 nan 8.270 nan 0.000 0.446 128 F N 0.000 119.939 119.950 -0.018 0.000 2.286 128 F HA 0.000 4.527 4.527 0.000 0.000 0.279 128 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 128 F CB 0.000 39.012 39.000 0.020 0.000 1.145 128 F HN 0.000 nan 8.300 nan 0.000 0.574