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 1ugw_1_G DATA FIRST_RESID 1 DATA SEQUENCE GKAFDDGAFT GIREINLSYN KETAIGDFQV VYDLNGSPYV GQNHVSFITG DATA SEQUENCE FTPVKISLDF PSEYIMEVSG YTGNVSGYVV VRSLTFKTNK KTYGPYGVTS DATA SEQUENCE GTPFNLPIEN GLIVGFKGSI GYWLDYFSMY LSL 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 0.000 174.911 174.900 0.018 0.000 0.946 1 G CA 0.000 45.020 45.100 -0.134 0.000 0.502 2 K N 0.402 120.822 120.400 0.034 0.000 2.253 2 K HA 0.664 4.984 4.320 0.000 0.000 0.277 2 K C 0.435 177.082 176.600 0.079 0.000 1.053 2 K CA -0.255 56.107 56.287 0.124 0.000 0.892 2 K CB 1.019 33.657 32.500 0.229 0.000 1.102 2 K HN 0.808 nan 8.250 nan 0.000 0.469 3 A N 4.065 126.924 122.820 0.064 0.000 2.386 3 A HA 0.473 4.793 4.320 0.000 0.000 0.248 3 A C -0.552 177.097 177.584 0.109 0.000 1.082 3 A CA -0.331 51.712 52.037 0.010 0.000 0.789 3 A CB -0.099 18.913 19.000 0.022 0.000 1.025 3 A HN 0.739 nan 8.150 nan 0.000 0.490 4 F N -0.768 119.131 119.950 -0.085 0.000 2.645 4 F HA 0.761 5.288 4.527 0.000 0.000 0.310 4 F C -1.193 174.606 175.800 -0.003 0.000 1.102 4 F CA -1.272 56.665 58.000 -0.105 0.000 0.952 4 F CB 1.947 40.636 39.000 -0.517 0.000 1.326 4 F HN 0.397 nan 8.300 nan 0.000 0.456 5 D N 1.604 122.150 120.400 0.244 0.000 2.365 5 D HA 0.211 4.851 4.640 0.000 0.000 0.235 5 D C -0.443 176.077 176.300 0.366 0.000 1.368 5 D CA -0.240 53.901 54.000 0.235 0.000 1.001 5 D CB 1.125 42.021 40.800 0.160 0.000 1.364 5 D HN 0.589 nan 8.370 nan 0.000 0.577 6 D N 2.080 122.785 120.400 0.509 0.000 2.183 6 D HA 0.189 4.829 4.640 0.000 0.000 0.203 6 D C 1.367 177.783 176.300 0.194 0.000 0.969 6 D CA 1.622 55.904 54.000 0.469 0.000 0.842 6 D CB 0.044 41.233 40.800 0.648 0.000 0.957 6 D HN 0.757 nan 8.370 nan 0.000 0.484 7 G N -0.070 108.690 108.800 -0.067 0.000 2.660 7 G HA2 0.144 4.104 3.960 0.000 0.000 0.247 7 G HA3 0.144 4.104 3.960 0.000 0.000 0.247 7 G C -0.634 173.648 174.900 -1.030 0.000 1.328 7 G CA -0.337 44.423 45.100 -0.565 0.000 0.884 7 G HN 0.511 nan 8.290 nan 0.000 0.531 8 A N -0.728 121.445 122.820 -1.079 0.000 2.324 8 A HA 0.960 5.280 4.320 0.000 0.000 0.330 8 A C -0.508 176.533 177.584 -0.906 0.000 1.165 8 A CA -0.189 51.360 52.037 -0.813 0.000 0.813 8 A CB 0.881 19.573 19.000 -0.513 0.000 1.197 8 A HN 1.268 nan 8.150 nan 0.000 0.484 9 F N -0.512 119.215 119.950 -0.371 0.000 2.900 9 F HA 0.471 4.998 4.527 0.000 0.000 0.375 9 F C 1.626 177.368 175.800 -0.097 0.000 1.258 9 F CA -0.168 57.671 58.000 -0.268 0.000 1.094 9 F CB 0.927 39.729 39.000 -0.330 0.000 1.505 9 F HN 0.457 nan 8.300 nan 0.000 0.510 10 T N -0.515 114.156 114.554 0.196 0.000 3.054 10 T HA 0.469 4.819 4.350 0.000 0.000 0.259 10 T C 0.413 175.241 174.700 0.215 0.000 1.092 10 T CA 0.827 63.021 62.100 0.157 0.000 1.121 10 T CB -0.003 68.958 68.868 0.156 0.000 0.912 10 T HN 0.845 nan 8.240 nan 0.000 0.489 11 G N 0.255 109.193 108.800 0.231 0.000 2.321 11 G HA2 0.503 4.463 3.960 0.000 0.000 0.296 11 G HA3 0.503 4.463 3.960 0.000 0.000 0.296 11 G C -2.194 172.804 174.900 0.164 0.000 1.287 11 G CA -1.029 44.224 45.100 0.253 0.000 0.846 11 G HN 0.203 nan 8.290 nan 0.000 0.508 12 I N 0.298 120.938 120.570 0.117 0.000 2.465 12 I HA 0.466 4.636 4.170 0.000 0.000 0.291 12 I C 0.923 176.954 176.117 -0.144 0.000 1.014 12 I CA -0.765 60.523 61.300 -0.019 0.000 1.093 12 I CB 2.536 40.592 38.000 0.093 0.000 1.267 12 I HN 0.603 nan 8.210 nan 0.000 0.431 13 R N 2.575 122.898 120.500 -0.296 0.000 2.191 13 R HA 0.258 4.598 4.340 0.000 0.000 0.196 13 R C 0.133 176.310 176.300 -0.204 0.000 0.991 13 R CA 0.284 56.233 56.100 -0.252 0.000 1.075 13 R CB 0.852 30.955 30.300 -0.329 0.000 1.040 13 R HN 0.615 nan 8.270 nan 0.000 0.526 14 E N 0.409 120.431 120.200 -0.297 0.000 2.363 14 E HA 0.321 4.671 4.350 0.000 0.000 0.281 14 E C -1.589 174.742 176.600 -0.450 0.000 0.953 14 E CA -0.477 55.726 56.400 -0.328 0.000 0.778 14 E CB 1.797 31.331 29.700 -0.276 0.000 1.220 14 E HN -0.046 nan 8.360 nan 0.000 0.431 15 I N 3.179 123.451 120.570 -0.497 0.000 2.436 15 I HA 0.386 4.556 4.170 0.000 0.000 0.289 15 I C -0.776 175.017 176.117 -0.540 0.000 1.010 15 I CA -0.957 59.962 61.300 -0.635 0.000 1.098 15 I CB 1.805 39.337 38.000 -0.779 0.000 1.266 15 I HN 0.344 nan 8.210 nan 0.000 0.434 16 N N 7.631 125.994 118.700 -0.563 0.000 2.443 16 N HA 0.626 5.366 4.740 0.000 0.000 0.269 16 N C -1.179 174.093 175.510 -0.398 0.000 0.985 16 N CA -0.453 52.350 53.050 -0.412 0.000 0.921 16 N CB 2.465 40.743 38.487 -0.348 0.000 1.195 16 N HN 0.384 nan 8.380 nan 0.000 0.492 17 L N -0.622 120.444 121.223 -0.261 0.000 2.341 17 L HA 0.863 5.203 4.340 0.000 0.000 0.254 17 L C -0.075 176.757 176.870 -0.063 0.000 1.040 17 L CA -0.923 53.845 54.840 -0.120 0.000 0.837 17 L CB 1.603 43.683 42.059 0.034 0.000 1.425 17 L HN 0.410 nan 8.230 nan 0.000 0.414 18 S N -0.504 115.188 115.700 -0.013 0.000 2.569 18 S HA 0.919 5.389 4.470 0.000 0.000 0.280 18 S C -1.140 173.557 174.600 0.163 0.000 1.111 18 S CA -0.426 57.799 58.200 0.041 0.000 0.887 18 S CB 1.619 64.798 63.200 -0.036 0.000 1.095 18 S HN 1.395 nan 8.310 nan 0.000 0.476 19 Y N -0.410 120.000 120.300 0.183 0.000 2.689 19 Y HA 0.765 5.315 4.550 0.000 0.000 0.333 19 Y C -1.385 174.784 175.900 0.449 0.000 1.190 19 Y CA -1.154 57.133 58.100 0.311 0.000 1.063 19 Y CB 1.039 39.631 38.460 0.219 0.000 1.294 19 Y HN 0.763 nan 8.280 nan 0.000 0.466 20 N N 1.050 120.004 118.700 0.423 0.000 2.371 20 N HA 0.232 4.972 4.740 0.000 0.000 0.291 20 N C -0.454 175.204 175.510 0.247 0.000 1.053 20 N CA -0.573 52.583 53.050 0.177 0.000 0.870 20 N CB 2.333 40.900 38.487 0.133 0.000 1.503 20 N HN 0.887 nan 8.380 nan 0.000 0.485 21 K N 1.219 121.733 120.400 0.190 0.000 2.442 21 K HA -0.092 4.228 4.320 0.000 0.000 0.199 21 K C 0.441 177.094 176.600 0.088 0.000 1.044 21 K CA 1.268 57.666 56.287 0.185 0.000 0.941 21 K CB 0.380 32.962 32.500 0.137 0.000 0.759 21 K HN 0.616 nan 8.250 nan 0.000 0.472 22 E N -1.037 119.195 120.200 0.055 0.000 2.447 22 E HA -0.021 4.329 4.350 0.000 0.000 0.204 22 E C 1.238 177.818 176.600 -0.034 0.000 0.977 22 E CA 0.746 57.150 56.400 0.007 0.000 0.950 22 E CB 0.822 30.521 29.700 -0.001 0.000 0.975 22 E HN 0.339 nan 8.360 nan 0.000 0.496 23 T N -1.313 113.222 114.554 -0.030 0.000 2.709 23 T HA 0.687 5.037 4.350 0.000 0.000 0.174 23 T C 0.589 175.152 174.700 -0.227 0.000 0.774 23 T CA 0.171 62.142 62.100 -0.214 0.000 1.309 23 T CB 0.431 69.156 68.868 -0.239 0.000 2.586 23 T HN 0.075 nan 8.240 nan 0.000 0.401 24 A N -0.225 122.497 122.820 -0.163 0.000 2.594 24 A HA 0.666 4.986 4.320 0.000 0.000 0.307 24 A C -1.322 176.443 177.584 0.301 0.000 1.203 24 A CA -0.882 51.157 52.037 0.003 0.000 0.644 24 A CB 0.183 19.081 19.000 -0.170 0.000 1.349 24 A HN 0.535 nan 8.150 nan 0.000 0.510 25 I N 1.443 122.158 120.570 0.242 0.000 2.588 25 I HA 0.308 4.478 4.170 0.000 0.000 0.283 25 I C 1.277 177.442 176.117 0.080 0.000 1.119 25 I CA 1.145 62.561 61.300 0.193 0.000 1.419 25 I CB 0.263 38.329 38.000 0.109 0.000 1.394 25 I HN 0.857 nan 8.210 nan 0.000 0.562 26 G N 5.995 114.599 108.800 -0.327 0.000 2.601 26 G HA2 0.081 4.041 3.960 0.000 0.000 0.214 26 G HA3 0.081 4.041 3.960 0.000 0.000 0.214 26 G C 0.027 174.637 174.900 -0.483 0.000 2.067 26 G CA -0.137 44.401 45.100 -0.936 0.000 0.774 26 G HN 0.566 nan 8.290 nan 0.000 0.729 27 D N -0.050 120.081 120.400 -0.449 0.000 2.344 27 D HA 0.442 5.082 4.640 0.000 0.000 0.244 27 D C -1.433 174.839 176.300 -0.048 0.000 1.134 27 D CA 0.397 54.273 54.000 -0.208 0.000 0.930 27 D CB 2.146 42.834 40.800 -0.187 0.000 1.175 27 D HN 0.017 nan 8.370 nan 0.000 0.437 28 F N 0.859 120.662 119.950 -0.246 0.000 2.630 28 F HA 0.198 4.725 4.527 0.000 0.000 0.325 28 F C -1.144 174.485 175.800 -0.284 0.000 1.184 28 F CA -0.496 57.349 58.000 -0.257 0.000 1.011 28 F CB 1.643 40.499 39.000 -0.241 0.000 1.268 28 F HN 0.181 nan 8.300 nan 0.000 0.480 29 Q N 5.171 124.481 119.800 -0.817 0.000 2.340 29 Q HA 0.751 5.091 4.340 0.000 0.000 0.276 29 Q C -2.292 173.207 176.000 -0.836 0.000 1.048 29 Q CA -0.765 54.629 55.803 -0.681 0.000 0.832 29 Q CB 2.827 31.279 28.738 -0.478 0.000 1.373 29 Q HN 0.544 nan 8.270 nan 0.000 0.409 30 V N 2.637 122.135 119.914 -0.692 0.000 2.656 30 V HA 0.482 4.602 4.120 0.000 0.000 0.307 30 V C -0.623 175.039 176.094 -0.719 0.000 1.051 30 V CA -0.799 61.017 62.300 -0.806 0.000 0.893 30 V CB 2.032 33.254 31.823 -1.002 0.000 0.999 30 V HN 0.639 nan 8.190 nan 0.000 0.426 31 V N 5.078 124.613 119.914 -0.631 0.000 2.318 31 V HA 0.414 4.534 4.120 0.000 0.000 0.271 31 V C -0.568 175.222 176.094 -0.507 0.000 1.030 31 V CA -0.462 61.567 62.300 -0.451 0.000 0.844 31 V CB 0.421 32.047 31.823 -0.329 0.000 1.015 31 V HN 0.720 nan 8.190 nan 0.000 0.460 32 Y N 2.178 122.286 120.300 -0.321 0.000 2.408 32 Y HA 0.466 5.016 4.550 0.000 0.000 0.324 32 Y C 0.482 176.200 175.900 -0.303 0.000 1.302 32 Y CA -0.598 57.286 58.100 -0.360 0.000 1.384 32 Y CB 0.811 38.827 38.460 -0.740 0.000 1.367 32 Y HN 0.599 nan 8.280 nan 0.000 0.525 33 D N 0.479 120.824 120.400 -0.091 0.000 2.192 33 D HA 0.402 5.042 4.640 0.000 0.000 0.246 33 D C -1.812 174.537 176.300 0.082 0.000 1.042 33 D CA -0.471 53.422 54.000 -0.177 0.000 0.847 33 D CB 1.202 41.682 40.800 -0.533 0.000 1.186 33 D HN 0.335 nan 8.370 nan 0.000 0.461 34 L N 3.860 125.155 121.223 0.120 0.000 2.401 34 L HA 0.452 4.792 4.340 0.000 0.000 0.263 34 L C -0.701 176.236 176.870 0.112 0.000 1.004 34 L CA -0.257 54.682 54.840 0.164 0.000 0.881 34 L CB -0.022 42.159 42.059 0.204 0.000 1.219 34 L HN 0.689 nan 8.230 nan 0.000 0.441 35 N N 3.912 122.675 118.700 0.104 0.000 2.727 35 N HA -0.200 4.540 4.740 0.000 0.000 0.249 35 N C 0.954 176.529 175.510 0.109 0.000 1.048 35 N CA 0.868 53.974 53.050 0.094 0.000 0.714 35 N CB -1.012 37.511 38.487 0.060 0.000 0.959 35 N HN 1.177 nan 8.380 nan 0.000 0.544 36 G N -1.691 107.197 108.800 0.147 0.000 2.195 36 G HA2 -0.288 3.672 3.960 0.000 0.000 0.246 36 G HA3 -0.288 3.672 3.960 0.000 0.000 0.246 36 G C -0.015 174.954 174.900 0.115 0.000 0.984 36 G CA 0.296 45.493 45.100 0.161 0.000 0.633 36 G HN 0.814 nan 8.290 nan 0.000 0.525 37 S N 1.146 116.898 115.700 0.087 0.000 2.482 37 S HA 0.736 5.206 4.470 0.000 0.000 0.303 37 S C -2.756 171.872 174.600 0.047 0.000 1.091 37 S CA -1.335 56.905 58.200 0.066 0.000 1.057 37 S CB 2.066 65.314 63.200 0.079 0.000 1.031 37 S HN 0.050 nan 8.310 nan 0.000 0.485 38 P HA 0.169 nan 4.420 nan 0.000 0.268 38 P C -1.663 175.652 177.300 0.025 0.000 1.205 38 P CA 0.092 63.168 63.100 -0.040 0.000 0.771 38 P CB 0.078 31.732 31.700 -0.075 0.000 0.858 39 Y N 3.204 123.439 120.300 -0.109 0.000 2.327 39 Y HA 0.364 4.914 4.550 0.000 0.000 0.325 39 Y C -0.905 174.912 175.900 -0.139 0.000 0.999 39 Y CA -0.969 57.080 58.100 -0.085 0.000 1.195 39 Y CB 1.162 39.598 38.460 -0.040 0.000 1.132 39 Y HN 0.018 nan 8.280 nan 0.000 0.455 40 V N 6.885 126.532 119.914 -0.445 0.000 2.415 40 V HA 0.320 4.440 4.120 0.000 0.000 0.267 40 V C 0.979 176.910 176.094 -0.272 0.000 1.042 40 V CA 0.213 62.316 62.300 -0.328 0.000 1.000 40 V CB 0.285 31.924 31.823 -0.305 0.000 1.015 40 V HN 0.970 nan 8.190 nan 0.000 0.478 41 G N 3.728 112.471 108.800 -0.096 0.000 2.606 41 G HA2 0.287 4.247 3.960 0.000 0.000 0.252 41 G HA3 0.287 4.247 3.960 0.000 0.000 0.252 41 G C -0.134 174.690 174.900 -0.127 0.000 1.206 41 G CA -0.346 44.789 45.100 0.058 0.000 0.861 41 G HN 0.744 nan 8.290 nan 0.000 0.561 42 Q N -0.134 119.602 119.800 -0.107 0.000 2.361 42 Q HA -0.018 4.322 4.340 0.000 0.000 0.276 42 Q C -0.016 175.588 176.000 -0.660 0.000 1.022 42 Q CA -0.374 55.255 55.803 -0.290 0.000 0.898 42 Q CB 0.361 29.004 28.738 -0.159 0.000 1.246 42 Q HN 0.514 nan 8.270 nan 0.000 0.410 43 N N 2.583 120.992 118.700 -0.486 0.000 2.411 43 N HA 0.022 4.762 4.740 0.000 0.000 0.259 43 N C -1.446 173.759 175.510 -0.507 0.000 1.103 43 N CA -0.033 52.730 53.050 -0.479 0.000 0.954 43 N CB 0.462 38.782 38.487 -0.279 0.000 1.085 43 N HN 0.465 nan 8.380 nan 0.000 0.485 44 H N 3.240 122.155 119.070 -0.259 0.000 2.741 44 H HA 0.230 4.786 4.556 0.000 0.000 0.282 44 H C -0.014 175.189 175.328 -0.208 0.000 1.122 44 H CA -0.571 55.305 56.048 -0.288 0.000 1.293 44 H CB -0.097 29.280 29.762 -0.642 0.000 1.415 44 H HN 0.298 nan 8.280 nan 0.000 0.472 45 V N 0.816 120.698 119.914 -0.054 0.000 2.713 45 V HA 0.436 4.556 4.120 0.000 0.000 0.307 45 V C 0.922 176.975 176.094 -0.067 0.000 1.052 45 V CA -1.049 61.212 62.300 -0.064 0.000 0.967 45 V CB 1.857 33.663 31.823 -0.027 0.000 1.019 45 V HN 0.618 nan 8.190 nan 0.000 0.459 46 S N 1.817 117.448 115.700 -0.115 0.000 2.584 46 S HA 0.299 4.769 4.470 0.000 0.000 0.270 46 S C 0.594 175.240 174.600 0.076 0.000 1.346 46 S CA -0.225 57.886 58.200 -0.149 0.000 1.018 46 S CB 0.195 63.326 63.200 -0.114 0.000 0.899 46 S HN 0.574 nan 8.310 nan 0.000 0.542 47 F N 1.815 121.770 119.950 0.007 0.000 2.502 47 F HA 0.245 4.772 4.527 0.000 0.000 0.298 47 F C 0.984 176.844 175.800 0.100 0.000 1.111 47 F CA -0.224 57.796 58.000 0.032 0.000 1.445 47 F CB -1.009 37.977 39.000 -0.023 0.000 1.081 47 F HN 0.508 nan 8.300 nan 0.000 0.558 48 I N -3.142 117.610 120.570 0.302 0.000 3.264 48 I HA 0.724 4.894 4.170 0.000 0.000 0.309 48 I C 0.170 176.421 176.117 0.223 0.000 1.099 48 I CA -0.868 60.546 61.300 0.189 0.000 0.989 48 I CB 1.902 39.927 38.000 0.042 0.000 1.250 48 I HN -0.141 nan 8.210 nan 0.000 0.478 49 T N -2.584 112.012 114.554 0.069 0.000 2.762 49 T HA 0.732 5.082 4.350 0.000 0.000 0.272 49 T C 0.596 175.162 174.700 -0.223 0.000 0.982 49 T CA -0.353 61.777 62.100 0.050 0.000 1.013 49 T CB 1.044 69.934 68.868 0.037 0.000 1.309 49 T HN 1.847 nan 8.240 nan 0.000 0.572 50 G N -0.257 108.438 108.800 -0.175 0.000 2.138 50 G HA2 -0.102 3.858 3.960 0.000 0.000 0.193 50 G HA3 -0.102 3.858 3.960 0.000 0.000 0.193 50 G C -0.282 174.405 174.900 -0.356 0.000 0.998 50 G CA -0.450 44.489 45.100 -0.269 0.000 0.668 50 G HN 0.631 nan 8.290 nan 0.000 0.516 51 F N 1.025 120.957 119.950 -0.029 0.000 2.378 51 F HA 0.650 5.177 4.527 0.000 0.000 0.325 51 F C 1.056 176.768 175.800 -0.147 0.000 1.097 51 F CA -0.280 57.677 58.000 -0.071 0.000 1.079 51 F CB 1.458 40.447 39.000 -0.019 0.000 1.240 51 F HN -0.081 nan 8.300 nan 0.000 0.519 52 T N 4.383 118.884 114.554 -0.089 0.000 2.744 52 T HA 0.294 4.644 4.350 0.000 0.000 0.291 52 T C -2.553 172.071 174.700 -0.127 0.000 0.957 52 T CA -1.327 60.644 62.100 -0.215 0.000 1.002 52 T CB 0.916 69.479 68.868 -0.508 0.000 0.919 52 T HN 0.221 nan 8.240 nan 0.000 0.468 53 P HA 0.392 nan 4.420 nan 0.000 0.279 53 P C -1.082 176.207 177.300 -0.019 0.000 1.239 53 P CA -0.403 62.680 63.100 -0.028 0.000 0.789 53 P CB 1.031 32.709 31.700 -0.037 0.000 0.933 54 V N 3.371 123.245 119.914 -0.067 0.000 2.686 54 V HA 0.399 4.519 4.120 0.000 0.000 0.306 54 V C 0.042 176.023 176.094 -0.187 0.000 1.065 54 V CA -0.598 61.623 62.300 -0.132 0.000 0.894 54 V CB 2.165 33.781 31.823 -0.344 0.000 1.004 54 V HN 0.526 nan 8.190 nan 0.000 0.424 55 K N 4.887 125.198 120.400 -0.148 0.000 2.394 55 K HA 0.649 4.969 4.320 0.000 0.000 0.260 55 K C -1.330 175.166 176.600 -0.173 0.000 0.967 55 K CA -0.572 55.610 56.287 -0.175 0.000 0.855 55 K CB 1.278 33.701 32.500 -0.129 0.000 1.101 55 K HN 0.684 nan 8.250 nan 0.000 0.433 56 I N 3.580 123.981 120.570 -0.281 0.000 2.337 56 I HA 0.128 4.298 4.170 0.000 0.000 0.285 56 I C -0.455 175.454 176.117 -0.347 0.000 1.041 56 I CA -0.473 60.603 61.300 -0.373 0.000 1.199 56 I CB 1.667 39.312 38.000 -0.592 0.000 1.370 56 I HN 0.478 nan 8.210 nan 0.000 0.470 57 S N 7.395 122.968 115.700 -0.212 0.000 2.410 57 S HA 0.503 4.973 4.470 0.000 0.000 0.304 57 S C 0.005 174.546 174.600 -0.097 0.000 1.095 57 S CA -0.583 57.532 58.200 -0.142 0.000 1.089 57 S CB 0.496 63.656 63.200 -0.067 0.000 0.968 57 S HN 0.364 nan 8.310 nan 0.000 0.480 58 L N 2.342 123.508 121.223 -0.095 0.000 2.375 58 L HA 0.362 4.702 4.340 0.000 0.000 0.271 58 L C 0.607 177.531 176.870 0.090 0.000 1.107 58 L CA -0.731 54.112 54.840 0.004 0.000 0.806 58 L CB 0.517 42.589 42.059 0.022 0.000 1.146 58 L HN 0.450 nan 8.230 nan 0.000 0.447 59 D N 1.964 122.434 120.400 0.116 0.000 2.713 59 D HA 0.052 4.692 4.640 0.000 0.000 0.229 59 D C -0.297 176.093 176.300 0.149 0.000 1.136 59 D CA -0.315 53.754 54.000 0.116 0.000 1.010 59 D CB -0.375 40.476 40.800 0.085 0.000 1.084 59 D HN 0.179 nan 8.370 nan 0.000 0.495 60 F N 2.649 122.626 119.950 0.045 0.000 2.529 60 F HA 0.236 4.763 4.527 0.000 0.000 0.365 60 F C -1.143 174.693 175.800 0.060 0.000 1.102 60 F CA -1.454 56.584 58.000 0.063 0.000 1.271 60 F CB 0.987 40.014 39.000 0.044 0.000 1.120 60 F HN 0.209 nan 8.300 nan 0.000 0.579 61 P HA 0.046 nan 4.420 nan 0.000 0.267 61 P C 0.757 177.904 177.300 -0.256 0.000 1.289 61 P CA 0.566 63.058 63.100 -1.014 0.000 0.866 61 P CB 0.177 31.093 31.700 -1.307 0.000 1.309 62 S N -0.692 114.955 115.700 -0.088 0.000 2.428 62 S HA -0.071 4.399 4.470 0.000 0.000 0.230 62 S C 0.877 175.559 174.600 0.137 0.000 1.014 62 S CA 0.221 58.445 58.200 0.041 0.000 0.957 62 S CB -0.462 62.751 63.200 0.022 0.000 0.784 62 S HN 0.326 nan 8.310 nan 0.000 0.499 63 E N 0.208 120.485 120.200 0.128 0.000 2.166 63 E HA 0.516 4.866 4.350 0.000 0.000 0.275 63 E C -1.383 175.346 176.600 0.215 0.000 0.941 63 E CA -1.109 55.347 56.400 0.092 0.000 0.784 63 E CB 0.984 30.738 29.700 0.090 0.000 1.115 63 E HN 0.556 nan 8.360 nan 0.000 0.399 64 Y N 1.329 121.707 120.300 0.130 0.000 2.597 64 Y HA 0.477 5.027 4.550 0.000 0.000 0.340 64 Y C -0.851 175.155 175.900 0.175 0.000 1.097 64 Y CA -1.417 56.779 58.100 0.159 0.000 1.037 64 Y CB 0.442 38.990 38.460 0.147 0.000 1.305 64 Y HN 0.316 nan 8.280 nan 0.000 0.463 65 I N 3.416 124.179 120.570 0.321 0.000 2.598 65 I HA 0.060 4.230 4.170 0.000 0.000 0.284 65 I C 0.695 176.998 176.117 0.309 0.000 1.140 65 I CA 0.561 62.041 61.300 0.300 0.000 1.420 65 I CB 0.791 39.024 38.000 0.388 0.000 1.387 65 I HN 0.835 nan 8.210 nan 0.000 0.553 66 M N 4.231 123.957 119.600 0.209 0.000 2.421 66 M HA 0.232 4.712 4.480 0.000 0.000 0.258 66 M C 0.325 176.732 176.300 0.178 0.000 1.122 66 M CA 0.459 55.875 55.300 0.193 0.000 1.078 66 M CB 0.569 33.230 32.600 0.102 0.000 1.380 66 M HN 0.575 nan 8.290 nan 0.000 0.499 67 E N 0.529 120.842 120.200 0.188 0.000 2.354 67 E HA 0.435 4.785 4.350 0.000 0.000 0.283 67 E C -1.834 174.868 176.600 0.170 0.000 0.938 67 E CA -0.470 56.024 56.400 0.157 0.000 0.777 67 E CB 2.770 32.526 29.700 0.093 0.000 1.222 67 E HN -0.122 nan 8.360 nan 0.000 0.423 68 V N 3.164 123.173 119.914 0.158 0.000 2.487 68 V HA 0.591 4.711 4.120 0.000 0.000 0.298 68 V C -0.372 175.737 176.094 0.025 0.000 1.028 68 V CA -0.405 61.950 62.300 0.092 0.000 0.860 68 V CB 1.423 33.418 31.823 0.287 0.000 0.991 68 V HN 0.737 nan 8.190 nan 0.000 0.427 69 S N 2.908 118.498 115.700 -0.183 0.000 2.661 69 S HA 1.041 5.511 4.470 0.000 0.000 0.285 69 S C -0.280 173.906 174.600 -0.691 0.000 1.138 69 S CA -0.125 57.823 58.200 -0.420 0.000 0.855 69 S CB 2.513 65.535 63.200 -0.298 0.000 1.136 69 S HN 1.474 nan 8.310 nan 0.000 0.484 70 G N -0.381 107.672 108.800 -1.246 0.000 2.427 70 G HA2 0.531 4.491 3.960 0.000 0.000 0.306 70 G HA3 0.531 4.491 3.960 0.000 0.000 0.306 70 G C -2.608 171.815 174.900 -0.795 0.000 1.280 70 G CA -0.655 43.936 45.100 -0.847 0.000 0.837 70 G HN 0.637 nan 8.290 nan 0.000 0.482 71 Y N -0.047 120.159 120.300 -0.157 0.000 2.477 71 Y HA 0.669 5.219 4.550 0.000 0.000 0.347 71 Y C 0.442 176.490 175.900 0.247 0.000 0.981 71 Y CA -0.374 57.761 58.100 0.057 0.000 1.033 71 Y CB 2.770 41.230 38.460 -0.001 0.000 1.245 71 Y HN 0.739 nan 8.280 nan 0.000 0.455 72 T N -0.460 114.327 114.554 0.387 0.000 2.856 72 T HA 0.956 5.306 4.350 0.000 0.000 0.283 72 T C -0.114 174.713 174.700 0.211 0.000 1.008 72 T CA -0.600 61.674 62.100 0.289 0.000 0.997 72 T CB 1.881 70.888 68.868 0.231 0.000 0.992 72 T HN 1.003 nan 8.240 nan 0.000 0.454 73 G N 1.038 109.932 108.800 0.156 0.000 2.550 73 G HA2 0.474 4.434 3.960 0.000 0.000 0.293 73 G HA3 0.474 4.434 3.960 0.000 0.000 0.293 73 G C -1.719 173.229 174.900 0.081 0.000 1.402 73 G CA -1.118 44.047 45.100 0.108 0.000 0.784 73 G HN 0.873 nan 8.290 nan 0.000 0.482 74 N N -0.828 117.906 118.700 0.056 0.000 2.434 74 N HA 0.530 5.271 4.740 0.000 0.000 0.272 74 N C -0.803 174.706 175.510 -0.000 0.000 1.040 74 N CA -0.125 52.955 53.050 0.050 0.000 0.956 74 N CB 1.555 40.066 38.487 0.040 0.000 1.108 74 N HN 0.299 nan 8.380 nan 0.000 0.481 75 V N 2.675 122.588 119.914 -0.001 0.000 2.447 75 V HA 0.306 4.426 4.120 0.000 0.000 0.292 75 V C 0.022 176.148 176.094 0.053 0.000 1.021 75 V CA -0.759 61.466 62.300 -0.124 0.000 0.850 75 V CB 1.086 32.598 31.823 -0.518 0.000 1.005 75 V HN 0.923 nan 8.190 nan 0.000 0.426 76 S N 3.578 119.314 115.700 0.060 0.000 3.641 76 S HA -0.197 4.273 4.470 0.000 0.000 0.346 76 S C 1.411 176.013 174.600 0.003 0.000 1.074 76 S CA 1.506 59.785 58.200 0.132 0.000 1.026 76 S CB -1.278 62.143 63.200 0.368 0.000 0.908 76 S HN 2.321 nan 8.310 nan 0.000 0.479 77 G N -1.330 107.440 108.800 -0.050 0.000 2.179 77 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 77 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 77 G C -0.284 174.482 174.900 -0.224 0.000 0.977 77 G CA 0.470 45.466 45.100 -0.174 0.000 0.641 77 G HN 0.713 nan 8.290 nan 0.000 0.533 78 Y N -0.564 119.845 120.300 0.182 0.000 2.393 78 Y HA 0.588 5.138 4.550 0.000 0.000 0.341 78 Y C 0.493 176.488 175.900 0.159 0.000 0.988 78 Y CA -1.212 57.013 58.100 0.209 0.000 1.078 78 Y CB 2.152 40.821 38.460 0.348 0.000 1.203 78 Y HN 0.054 nan 8.280 nan 0.000 0.453 79 V N 5.480 125.582 119.914 0.313 0.000 2.432 79 V HA 0.500 4.620 4.120 0.000 0.000 0.271 79 V C 0.000 176.238 176.094 0.240 0.000 1.046 79 V CA -0.352 62.077 62.300 0.214 0.000 0.945 79 V CB 0.346 32.266 31.823 0.162 0.000 0.992 79 V HN 0.636 nan 8.190 nan 0.000 0.471 80 V N 3.371 123.409 119.914 0.206 0.000 3.167 80 V HA 0.662 4.782 4.120 0.000 0.000 0.310 80 V C -0.476 175.735 176.094 0.195 0.000 1.207 80 V CA -0.974 61.455 62.300 0.215 0.000 1.059 80 V CB 2.156 34.131 31.823 0.253 0.000 1.079 80 V HN 0.299 nan 8.190 nan 0.000 0.446 81 V N 2.191 122.231 119.914 0.210 0.000 2.372 81 V HA 0.393 4.513 4.120 0.000 0.000 0.261 81 V C 1.352 177.559 176.094 0.188 0.000 1.055 81 V CA -0.082 62.367 62.300 0.248 0.000 0.930 81 V CB 0.198 32.172 31.823 0.252 0.000 1.031 81 V HN 0.894 nan 8.190 nan 0.000 0.479 82 R N 2.290 122.899 120.500 0.181 0.000 2.210 82 R HA 0.178 4.518 4.340 0.000 0.000 0.203 82 R C 0.740 177.110 176.300 0.117 0.000 1.010 82 R CA 0.392 56.557 56.100 0.108 0.000 1.008 82 R CB 0.462 30.800 30.300 0.064 0.000 0.923 82 R HN 0.594 nan 8.270 nan 0.000 0.469 83 S N -0.150 115.642 115.700 0.153 0.000 2.550 83 S HA 0.586 5.056 4.470 0.000 0.000 0.270 83 S C -1.689 172.956 174.600 0.074 0.000 1.145 83 S CA -0.763 57.496 58.200 0.099 0.000 0.852 83 S CB 1.291 64.529 63.200 0.063 0.000 1.119 83 S HN 0.051 nan 8.310 nan 0.000 0.465 84 L N 2.170 123.407 121.223 0.022 0.000 2.445 84 L HA 0.662 5.002 4.340 0.000 0.000 0.262 84 L C -0.976 175.819 176.870 -0.125 0.000 0.974 84 L CA -0.586 54.200 54.840 -0.090 0.000 0.822 84 L CB 2.787 44.800 42.059 -0.076 0.000 1.339 84 L HN 0.682 nan 8.230 nan 0.000 0.409 85 T N 1.602 115.973 114.554 -0.305 0.000 2.921 85 T HA 0.602 4.952 4.350 0.000 0.000 0.297 85 T C -1.111 173.416 174.700 -0.288 0.000 1.013 85 T CA -0.391 61.589 62.100 -0.199 0.000 0.990 85 T CB 1.153 69.928 68.868 -0.155 0.000 1.023 85 T HN 0.126 nan 8.240 nan 0.000 0.447 86 F N 2.374 122.441 119.950 0.194 0.000 2.449 86 F HA 0.531 5.058 4.527 0.000 0.000 0.342 86 F C 0.411 176.366 175.800 0.259 0.000 1.127 86 F CA -0.938 57.206 58.000 0.240 0.000 0.975 86 F CB 1.644 40.797 39.000 0.255 0.000 1.146 86 F HN 0.219 nan 8.300 nan 0.000 0.444 87 K N 2.906 123.502 120.400 0.326 0.000 2.235 87 K HA 0.544 4.864 4.320 0.000 0.000 0.266 87 K C -0.215 176.516 176.600 0.218 0.000 0.980 87 K CA -0.383 56.036 56.287 0.221 0.000 0.849 87 K CB 1.234 33.799 32.500 0.107 0.000 1.098 87 K HN 0.787 nan 8.250 nan 0.000 0.445 88 T N -0.335 114.335 114.554 0.192 0.000 2.889 88 T HA 0.188 4.539 4.350 0.000 0.000 0.278 88 T C 1.082 175.753 174.700 -0.048 0.000 0.995 88 T CA -0.725 61.425 62.100 0.082 0.000 0.966 88 T CB 0.764 69.723 68.868 0.152 0.000 1.237 88 T HN 0.663 nan 8.240 nan 0.000 0.591 89 N N -0.074 118.494 118.700 -0.220 0.000 2.521 89 N HA -0.014 4.726 4.740 0.000 0.000 0.188 89 N C 0.953 176.402 175.510 -0.101 0.000 1.146 89 N CA 0.384 53.309 53.050 -0.210 0.000 0.893 89 N CB -0.088 38.159 38.487 -0.399 0.000 0.975 89 N HN 0.647 nan 8.380 nan 0.000 0.451 90 K N -0.554 119.812 120.400 -0.056 0.000 2.367 90 K HA 0.250 4.570 4.320 0.000 0.000 0.198 90 K C 0.164 176.739 176.600 -0.042 0.000 1.132 90 K CA 0.432 56.704 56.287 -0.026 0.000 0.941 90 K CB 0.906 33.412 32.500 0.010 0.000 1.052 90 K HN 0.034 nan 8.250 nan 0.000 0.507 91 K N -0.084 120.285 120.400 -0.052 0.000 2.571 91 K HA 0.291 4.611 4.320 0.000 0.000 0.289 91 K C -1.373 175.110 176.600 -0.195 0.000 1.028 91 K CA -0.647 55.528 56.287 -0.185 0.000 0.895 91 K CB 2.212 34.482 32.500 -0.383 0.000 1.534 91 K HN -0.252 nan 8.250 nan 0.000 0.421 92 T N 1.484 115.872 114.554 -0.277 0.000 2.792 92 T HA 0.455 4.805 4.350 0.000 0.000 0.280 92 T C -1.435 173.107 174.700 -0.264 0.000 0.990 92 T CA -0.489 61.524 62.100 -0.145 0.000 0.960 92 T CB 0.168 68.983 68.868 -0.088 0.000 0.939 92 T HN 0.259 nan 8.240 nan 0.000 0.439 93 Y N 1.945 122.304 120.300 0.099 0.000 2.342 93 Y HA 0.625 5.175 4.550 0.000 0.000 0.338 93 Y C 0.984 176.832 175.900 -0.087 0.000 0.965 93 Y CA -0.142 58.043 58.100 0.142 0.000 1.159 93 Y CB 1.421 40.091 38.460 0.350 0.000 1.157 93 Y HN 1.078 nan 8.280 nan 0.000 0.486 94 G N 3.490 111.990 108.800 -0.501 0.000 2.362 94 G HA2 -0.059 3.901 3.960 0.000 0.000 0.517 94 G HA3 -0.059 3.901 3.960 0.000 0.000 0.517 94 G C -3.037 171.563 174.900 -0.501 0.000 1.256 94 G CA -1.407 43.056 45.100 -1.062 0.000 1.027 94 G HN 0.482 nan 8.290 nan 0.000 0.491 95 P HA 0.480 nan 4.420 nan 0.000 0.271 95 P C -1.442 175.502 177.300 -0.594 0.000 1.218 95 P CA 0.125 62.974 63.100 -0.417 0.000 0.780 95 P CB 0.414 31.986 31.700 -0.213 0.000 0.901 96 Y N 0.886 121.045 120.300 -0.235 0.000 2.328 96 Y HA 0.561 5.111 4.550 0.000 0.000 0.337 96 Y C 1.314 176.936 175.900 -0.463 0.000 0.966 96 Y CA 0.569 58.321 58.100 -0.580 0.000 1.136 96 Y CB 1.563 39.733 38.460 -0.482 0.000 1.170 96 Y HN 0.927 nan 8.280 nan 0.000 0.470 97 G N 0.732 109.312 108.800 -0.367 0.000 2.378 97 G HA2 -0.013 3.947 3.960 0.000 0.000 0.198 97 G HA3 -0.013 3.947 3.960 0.000 0.000 0.198 97 G C -1.897 173.009 174.900 0.011 0.000 1.223 97 G CA -0.757 44.366 45.100 0.038 0.000 1.088 97 G HN 0.530 nan 8.290 nan 0.000 0.530 98 V N 1.156 121.069 119.914 -0.001 0.000 2.384 98 V HA 0.586 4.706 4.120 0.000 0.000 0.287 98 V C 0.931 176.905 176.094 -0.200 0.000 1.020 98 V CA 0.306 62.559 62.300 -0.078 0.000 0.850 98 V CB 1.384 33.174 31.823 -0.055 0.000 0.987 98 V HN 1.485 nan 8.190 nan 0.000 0.436 99 T N 0.265 114.605 114.554 -0.356 0.000 3.783 99 T HA 0.318 4.668 4.350 0.000 0.000 0.262 99 T C 0.151 174.236 174.700 -1.025 0.000 1.381 99 T CA -0.205 61.368 62.100 -0.878 0.000 1.155 99 T CB 0.037 68.463 68.868 -0.737 0.000 1.256 99 T HN 0.544 nan 8.240 nan 0.000 0.807 100 S N 0.696 116.040 115.700 -0.594 0.000 2.526 100 S HA 0.851 5.321 4.470 0.000 0.000 0.293 100 S C 0.367 174.954 174.600 -0.021 0.000 1.092 100 S CA 0.484 58.517 58.200 -0.278 0.000 0.980 100 S CB 1.089 64.204 63.200 -0.141 0.000 1.048 100 S HN 1.427 nan 8.310 nan 0.000 0.483 101 G N 2.326 111.202 108.800 0.125 0.000 2.341 101 G HA2 -0.017 3.943 3.960 0.000 0.000 0.196 101 G HA3 -0.017 3.943 3.960 0.000 0.000 0.196 101 G C -0.800 174.281 174.900 0.303 0.000 1.231 101 G CA -0.250 44.977 45.100 0.210 0.000 1.155 101 G HN 0.969 nan 8.290 nan 0.000 0.529 102 T N 4.398 119.094 114.554 0.236 0.000 2.749 102 T HA 0.647 4.997 4.350 0.000 0.000 0.287 102 T C -2.184 172.510 174.700 -0.010 0.000 0.970 102 T CA -0.486 61.689 62.100 0.124 0.000 0.980 102 T CB 2.010 70.935 68.868 0.095 0.000 0.924 102 T HN 0.573 nan 8.240 nan 0.000 0.456 103 P HA 0.507 nan 4.420 nan 0.000 0.276 103 P C -1.084 176.080 177.300 -0.226 0.000 1.244 103 P CA -0.553 62.122 63.100 -0.709 0.000 0.801 103 P CB 0.712 31.898 31.700 -0.855 0.000 1.006 104 F N -0.933 118.843 119.950 -0.290 0.000 2.654 104 F HA 0.679 5.206 4.527 0.000 0.000 0.308 104 F C -1.481 174.250 175.800 -0.115 0.000 1.108 104 F CA -1.005 56.907 58.000 -0.146 0.000 0.957 104 F CB 1.781 40.729 39.000 -0.087 0.000 1.309 104 F HN 0.375 nan 8.300 nan 0.000 0.446 105 N N 2.218 120.983 118.700 0.107 0.000 2.446 105 N HA 0.487 5.227 4.740 0.000 0.000 0.272 105 N C -2.600 172.987 175.510 0.130 0.000 1.127 105 N CA -0.566 52.503 53.050 0.033 0.000 0.896 105 N CB 2.236 40.678 38.487 -0.075 0.000 1.658 105 N HN 0.999 nan 8.380 nan 0.000 0.483 106 L N 1.638 122.950 121.223 0.148 0.000 2.401 106 L HA 0.617 4.957 4.340 0.000 0.000 0.263 106 L C -2.895 174.044 176.870 0.115 0.000 1.004 106 L CA -1.278 53.641 54.840 0.132 0.000 0.881 106 L CB 1.462 43.620 42.059 0.165 0.000 1.219 106 L HN 0.435 nan 8.230 nan 0.000 0.441 107 P HA 0.471 nan 4.420 nan 0.000 0.288 107 P C -0.987 176.368 177.300 0.091 0.000 1.267 107 P CA -0.148 63.002 63.100 0.084 0.000 0.815 107 P CB 1.311 33.046 31.700 0.057 0.000 0.989 108 I N 2.241 122.878 120.570 0.112 0.000 2.418 108 I HA 0.246 4.416 4.170 0.000 0.000 0.287 108 I C 1.187 177.370 176.117 0.110 0.000 1.008 108 I CA -0.294 61.073 61.300 0.112 0.000 1.104 108 I CB 2.041 40.127 38.000 0.144 0.000 1.264 108 I HN 0.348 nan 8.210 nan 0.000 0.438 109 E N 3.736 123.986 120.200 0.083 0.000 2.140 109 E HA 0.054 4.404 4.350 0.000 0.000 0.191 109 E C 0.418 177.066 176.600 0.080 0.000 0.973 109 E CA 0.578 57.024 56.400 0.077 0.000 0.829 109 E CB 0.423 30.155 29.700 0.054 0.000 0.781 109 E HN 0.551 nan 8.360 nan 0.000 0.466 110 N N -0.592 118.147 118.700 0.067 0.000 2.425 110 N HA 0.357 5.097 4.740 0.000 0.000 0.289 110 N C -0.884 174.652 175.510 0.043 0.000 1.074 110 N CA 0.183 53.263 53.050 0.049 0.000 0.905 110 N CB 1.895 40.402 38.487 0.032 0.000 1.586 110 N HN 0.197 nan 8.380 nan 0.000 0.490 111 G N 1.498 110.315 108.800 0.029 0.000 2.354 111 G HA2 0.108 4.068 3.960 0.000 0.000 0.582 111 G HA3 0.108 4.068 3.960 0.000 0.000 0.582 111 G C -2.086 172.839 174.900 0.041 0.000 1.316 111 G CA -0.906 44.211 45.100 0.027 0.000 0.995 111 G HN 0.479 nan 8.290 nan 0.000 0.573 112 L N -0.308 120.949 121.223 0.057 0.000 2.424 112 L HA 0.596 4.936 4.340 0.000 0.000 0.258 112 L C -0.070 176.875 176.870 0.124 0.000 0.995 112 L CA -1.248 53.650 54.840 0.097 0.000 0.821 112 L CB 2.113 44.212 42.059 0.068 0.000 1.383 112 L HN 0.498 nan 8.230 nan 0.000 0.410 113 I N 2.836 123.505 120.570 0.165 0.000 2.416 113 I HA 0.101 4.271 4.170 0.000 0.000 0.288 113 I C 0.823 177.034 176.117 0.157 0.000 1.051 113 I CA 0.092 61.471 61.300 0.132 0.000 1.375 113 I CB 1.507 39.599 38.000 0.153 0.000 1.407 113 I HN 0.474 nan 8.210 nan 0.000 0.516 114 V N 2.841 122.840 119.914 0.142 0.000 3.252 114 V HA 0.723 4.843 4.120 0.000 0.000 0.320 114 V C 0.352 176.566 176.094 0.201 0.000 1.459 114 V CA 0.021 62.437 62.300 0.193 0.000 1.095 114 V CB 0.290 32.188 31.823 0.126 0.000 0.997 114 V HN 0.847 nan 8.190 nan 0.000 0.469 115 G N -0.284 108.621 108.800 0.176 0.000 2.387 115 G HA2 0.590 4.550 3.960 0.000 0.000 0.294 115 G HA3 0.590 4.550 3.960 0.000 0.000 0.294 115 G C -1.926 173.127 174.900 0.254 0.000 1.509 115 G CA -0.580 44.657 45.100 0.229 0.000 0.806 115 G HN 0.084 nan 8.290 nan 0.000 0.546 116 F N 0.238 120.604 119.950 0.693 0.000 2.588 116 F HA 0.778 5.305 4.527 0.000 0.000 0.314 116 F C 0.293 176.458 175.800 0.609 0.000 1.069 116 F CA -0.693 57.733 58.000 0.711 0.000 0.931 116 F CB 3.083 42.598 39.000 0.858 0.000 1.260 116 F HN 0.680 nan 8.300 nan 0.000 0.465 117 K N 0.772 121.476 120.400 0.506 0.000 2.532 117 K HA 0.965 5.285 4.320 0.000 0.000 0.265 117 K C -0.874 175.425 176.600 -0.502 0.000 0.948 117 K CA -1.025 55.216 56.287 -0.076 0.000 0.842 117 K CB 2.699 35.242 32.500 0.073 0.000 1.392 117 K HN 0.864 nan 8.250 nan 0.000 0.436 118 G N 0.005 108.018 108.800 -1.313 0.000 2.441 118 G HA2 0.392 4.352 3.960 0.000 0.000 0.225 118 G HA3 0.392 4.352 3.960 0.000 0.000 0.225 118 G C -1.666 172.593 174.900 -1.067 0.000 1.200 118 G CA -0.148 44.385 45.100 -0.946 0.000 0.947 118 G HN 0.762 nan 8.290 nan 0.000 0.484 119 S N -0.982 114.230 115.700 -0.812 0.000 2.533 119 S HA 0.730 5.200 4.470 0.000 0.000 0.271 119 S C -1.627 172.831 174.600 -0.235 0.000 1.143 119 S CA -0.638 57.263 58.200 -0.500 0.000 0.891 119 S CB 1.136 63.834 63.200 -0.836 0.000 1.105 119 S HN 0.790 nan 8.310 nan 0.000 0.468 120 I N 3.840 124.336 120.570 -0.124 0.000 2.534 120 I HA 0.528 4.698 4.170 0.000 0.000 0.288 120 I C 0.783 176.578 176.117 -0.537 0.000 1.077 120 I CA -0.708 60.456 61.300 -0.227 0.000 1.051 120 I CB 2.016 39.926 38.000 -0.150 0.000 1.234 120 I HN 0.808 nan 8.210 nan 0.000 0.425 121 G N 3.438 111.818 108.800 -0.701 0.000 3.110 121 G HA2 0.098 4.058 3.960 0.000 0.000 0.207 121 G HA3 0.098 4.058 3.960 0.000 0.000 0.207 121 G C 0.369 174.515 174.900 -1.256 0.000 1.841 121 G CA 0.367 44.647 45.100 -1.368 0.000 0.751 121 G HN 0.433 nan 8.290 nan 0.000 0.771 122 Y N -0.521 119.288 120.300 -0.819 0.000 2.263 122 Y HA 0.204 4.754 4.550 0.000 0.000 0.292 122 Y C 0.947 176.259 175.900 -0.980 0.000 1.130 122 Y CA -0.112 57.414 58.100 -0.956 0.000 1.179 122 Y CB 0.105 37.638 38.460 -1.546 0.000 0.998 122 Y HN 0.173 nan 8.280 nan 0.000 0.532 123 W N -1.722 119.598 121.300 0.034 0.000 3.040 123 W HA 0.387 5.047 4.660 0.000 0.000 0.344 123 W C -1.041 175.419 176.519 -0.099 0.000 1.201 123 W CA -1.843 55.504 57.345 0.004 0.000 1.119 123 W CB 0.669 30.206 29.460 0.129 0.000 1.478 123 W HN -0.467 nan 8.180 nan 0.000 0.586 124 L N 2.961 124.283 121.223 0.164 0.000 2.565 124 L HA 0.054 4.394 4.340 0.000 0.000 0.275 124 L C 1.045 177.967 176.870 0.085 0.000 1.137 124 L CA 0.945 55.811 54.840 0.043 0.000 0.915 124 L CB -0.263 41.795 42.059 -0.002 0.000 1.232 124 L HN 0.248 nan 8.230 nan 0.000 0.473 125 D N 4.521 124.909 120.400 -0.019 0.000 2.103 125 D HA -0.072 4.568 4.640 0.000 0.000 0.199 125 D C -0.314 176.081 176.300 0.159 0.000 0.978 125 D CA 1.816 55.843 54.000 0.044 0.000 0.829 125 D CB 0.071 40.835 40.800 -0.060 0.000 0.981 125 D HN 0.620 nan 8.370 nan 0.000 0.464 126 Y N -1.393 118.957 120.300 0.083 0.000 2.702 126 Y HA 0.471 5.021 4.550 0.000 0.000 0.336 126 Y C -1.524 174.458 175.900 0.137 0.000 1.203 126 Y CA -2.088 56.054 58.100 0.070 0.000 1.072 126 Y CB 0.509 38.946 38.460 -0.038 0.000 1.327 126 Y HN -0.122 nan 8.280 nan 0.000 0.456 127 F N -0.984 119.016 119.950 0.085 0.000 2.693 127 F HA 0.916 5.443 4.527 0.000 0.000 0.309 127 F C -1.535 174.290 175.800 0.042 0.000 1.129 127 F CA -1.192 56.818 58.000 0.016 0.000 0.948 127 F CB 1.681 40.675 39.000 -0.012 0.000 1.315 127 F HN 0.594 nan 8.300 nan 0.000 0.447 128 S N 1.932 117.609 115.700 -0.038 0.000 2.632 128 S HA 0.833 5.303 4.470 0.000 0.000 0.289 128 S C -1.091 173.538 174.600 0.049 0.000 1.115 128 S CA -0.935 57.156 58.200 -0.183 0.000 0.889 128 S CB 1.989 65.084 63.200 -0.175 0.000 1.116 128 S HN 0.689 nan 8.310 nan 0.000 0.486 129 M N 1.773 121.334 119.600 -0.064 0.000 2.464 129 M HA 0.467 4.947 4.480 0.000 0.000 0.308 129 M C -1.795 174.464 176.300 -0.067 0.000 1.127 129 M CA -0.521 54.760 55.300 -0.031 0.000 0.913 129 M CB 1.703 34.288 32.600 -0.024 0.000 1.689 129 M HN 0.591 nan 8.290 nan 0.000 0.445 130 Y N 2.826 123.074 120.300 -0.088 0.000 2.316 130 Y HA 0.569 5.119 4.550 0.000 0.000 0.331 130 Y C -0.315 175.563 175.900 -0.036 0.000 1.083 130 Y CA -0.230 57.842 58.100 -0.047 0.000 1.206 130 Y CB 0.762 39.205 38.460 -0.027 0.000 1.195 130 Y HN 0.455 nan 8.280 nan 0.000 0.497 131 L N 2.607 123.895 121.223 0.108 0.000 2.362 131 L HA 0.749 5.089 4.340 0.000 0.000 0.271 131 L C -0.191 176.722 176.870 0.072 0.000 1.002 131 L CA -0.686 54.201 54.840 0.078 0.000 0.818 131 L CB 2.123 44.207 42.059 0.043 0.000 1.298 131 L HN 0.601 nan 8.230 nan 0.000 0.420 132 S N 1.220 116.959 115.700 0.064 0.000 2.588 132 S HA 0.668 5.138 4.470 0.000 0.000 0.269 132 S C -0.948 173.671 174.600 0.032 0.000 1.157 132 S CA -0.591 57.636 58.200 0.044 0.000 0.824 132 S CB 1.381 64.608 63.200 0.045 0.000 1.126 132 S HN 0.471 nan 8.310 nan 0.000 0.464 133 L N 0.000 121.234 121.223 0.018 0.000 2.949 133 L HA 0.000 4.340 4.340 0.000 0.000 0.249 133 L CA 0.000 54.843 54.840 0.005 0.000 0.813 133 L CB 0.000 42.060 42.059 0.001 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502