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 3mcy_1_B DATA FIRST_RESID 1 DATA SEQUENCE FAcKTANGTA IPIGGGSANV YVNLAPVVNV GQNLVVDLST QIFcHNDYPE DATA SEQUENCE TITDYVTLQR GSAYGGVLSN FSGTVKYSGS SYPFPTTSET PRVVYNSRTD DATA SEQUENCE KPWPVALYLT PVSSAGGVAI KAGSLIAVLI LRQTNNYNSD DFQFVWNIYA DATA SEQUENCE NNDVVVPT 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.647 175.800 -0.256 0.000 0.967 1 F CA 0.000 57.853 58.000 -0.245 0.000 1.383 1 F CB 0.000 38.912 39.000 -0.146 0.000 1.145 2 A N 3.633 125.813 122.820 -1.066 0.000 2.606 2 A HA 0.871 5.186 4.320 -0.008 0.000 0.293 2 A C -1.557 175.541 177.584 -0.811 0.000 1.082 2 A CA -0.604 51.042 52.037 -0.652 0.000 0.685 2 A CB 1.273 20.150 19.000 -0.205 0.000 1.284 2 A HN 0.973 nan 8.150 nan 0.000 0.408 3 c N 0.147 118.517 118.600 -0.382 0.000 2.822 3 c HA 0.973 5.538 4.570 -0.008 0.000 0.341 3 c C -0.165 174.037 174.090 0.187 0.000 1.301 3 c CA -0.653 55.600 56.329 -0.127 0.000 1.706 3 c CB 1.828 44.326 42.510 -0.020 0.000 2.178 3 c HN 1.117 nan 8.230 nan 0.000 0.481 4 K N -0.508 120.047 120.400 0.259 0.000 2.548 4 K HA 0.758 5.073 4.320 -0.008 0.000 0.282 4 K C -0.878 175.907 176.600 0.309 0.000 1.006 4 K CA -0.332 56.131 56.287 0.293 0.000 0.892 4 K CB 1.344 33.954 32.500 0.183 0.000 1.499 4 K HN 0.753 nan 8.250 nan 0.000 0.433 5 T N -2.473 112.259 114.554 0.297 0.000 2.923 5 T HA 0.531 4.876 4.350 -0.008 0.000 0.281 5 T C 1.239 176.090 174.700 0.253 0.000 0.995 5 T CA -0.364 61.892 62.100 0.261 0.000 0.985 5 T CB 1.511 70.541 68.868 0.271 0.000 1.114 5 T HN 0.674 nan 8.240 nan 0.000 0.548 6 A N 0.734 123.710 122.820 0.260 0.000 1.902 6 A HA 0.014 4.329 4.320 -0.008 0.000 0.217 6 A C 2.584 180.238 177.584 0.117 0.000 1.181 6 A CA 2.022 54.177 52.037 0.197 0.000 0.623 6 A CB -2.058 17.067 19.000 0.209 0.000 0.818 6 A HN 1.156 nan 8.150 nan 0.000 0.443 7 N N -1.182 117.599 118.700 0.134 0.000 2.519 7 N HA 0.235 4.970 4.740 -0.008 0.000 0.186 7 N C 1.822 177.383 175.510 0.084 0.000 1.062 7 N CA 1.827 54.938 53.050 0.102 0.000 0.910 7 N CB -0.695 37.868 38.487 0.127 0.000 0.958 7 N HN 1.740 nan 8.380 nan 0.000 0.445 8 G N -2.321 106.538 108.800 0.098 0.000 2.195 8 G HA2 -0.168 3.787 3.960 -0.008 0.000 0.224 8 G HA3 -0.168 3.787 3.960 -0.008 0.000 0.224 8 G C 0.416 175.373 174.900 0.094 0.000 0.990 8 G CA 0.372 45.515 45.100 0.072 0.000 0.639 8 G HN 0.808 nan 8.290 nan 0.000 0.514 9 T N 1.553 116.187 114.554 0.133 0.000 2.916 9 T HA 0.547 4.893 4.350 -0.008 0.000 0.303 9 T C 0.532 175.331 174.700 0.165 0.000 1.025 9 T CA 0.879 63.062 62.100 0.138 0.000 1.142 9 T CB 1.619 70.585 68.868 0.164 0.000 0.947 9 T HN 1.453 nan 8.240 nan 0.000 0.544 10 A N 3.189 126.079 122.820 0.117 0.000 2.355 10 A HA 0.790 5.105 4.320 -0.008 0.000 0.324 10 A C -0.486 177.145 177.584 0.078 0.000 1.117 10 A CA -0.884 51.223 52.037 0.117 0.000 0.785 10 A CB 0.820 19.869 19.000 0.081 0.000 1.254 10 A HN 0.842 nan 8.150 nan 0.000 0.453 11 I N 3.284 123.916 120.570 0.104 0.000 2.389 11 I HA 0.365 4.531 4.170 -0.008 0.000 0.288 11 I C -2.179 174.006 176.117 0.114 0.000 0.999 11 I CA -2.038 59.291 61.300 0.049 0.000 1.129 11 I CB 2.214 40.236 38.000 0.036 0.000 1.288 11 I HN 0.498 nan 8.210 nan 0.000 0.444 12 P HA 0.278 nan 4.420 nan 0.000 0.276 12 P C -0.015 177.271 177.300 -0.024 0.000 1.261 12 P CA -0.457 62.641 63.100 -0.003 0.000 0.800 12 P CB 1.058 32.727 31.700 -0.052 0.000 1.066 13 I N 0.171 120.730 120.570 -0.019 0.000 2.989 13 I HA -0.063 4.102 4.170 -0.008 0.000 0.311 13 I C 1.758 177.682 176.117 -0.321 0.000 1.221 13 I CA 2.160 63.427 61.300 -0.055 0.000 1.449 13 I CB -0.842 37.147 38.000 -0.019 0.000 1.325 13 I HN 0.844 nan 8.210 nan 0.000 0.557 14 G N 3.344 111.697 108.800 -0.745 0.000 2.213 14 G HA2 0.054 4.009 3.960 -0.008 0.000 0.226 14 G HA3 0.054 4.009 3.960 -0.008 0.000 0.226 14 G C 0.517 174.676 174.900 -1.236 0.000 0.992 14 G CA -0.264 43.928 45.100 -1.512 0.000 0.632 14 G HN 1.714 nan 8.290 nan 0.000 0.511 15 G N -1.601 106.556 108.800 -1.071 0.000 2.661 15 G HA2 0.571 4.527 3.960 -0.008 0.000 0.685 15 G HA3 0.571 4.527 3.960 -0.008 0.000 0.685 15 G C 0.764 175.155 174.900 -0.849 0.000 1.298 15 G CA 0.757 45.031 45.100 -1.378 0.000 0.855 15 G HN 2.605 nan 8.290 nan 0.000 0.560 16 G N -1.540 106.806 108.800 -0.757 0.000 2.367 16 G HA2 0.844 4.800 3.960 -0.008 0.000 0.272 16 G HA3 0.844 4.800 3.960 -0.008 0.000 0.272 16 G C -0.280 174.357 174.900 -0.438 0.000 1.271 16 G CA 0.979 45.804 45.100 -0.457 0.000 0.893 16 G HN 2.726 nan 8.290 nan 0.000 0.485 17 S N -1.292 114.200 115.700 -0.346 0.000 2.618 17 S HA 1.028 5.493 4.470 -0.008 0.000 0.277 17 S C -0.409 174.015 174.600 -0.294 0.000 1.138 17 S CA 0.334 58.317 58.200 -0.361 0.000 0.844 17 S CB 1.818 64.886 63.200 -0.219 0.000 1.127 17 S HN 2.606 nan 8.310 nan 0.000 0.474 18 A N 1.117 123.781 122.820 -0.260 0.000 2.612 18 A HA 0.743 5.059 4.320 -0.008 0.000 0.293 18 A C -1.625 176.033 177.584 0.123 0.000 1.075 18 A CA -0.992 51.019 52.037 -0.043 0.000 0.680 18 A CB 0.988 19.989 19.000 0.003 0.000 1.279 18 A HN 0.736 nan 8.150 nan 0.000 0.411 19 N N -0.061 118.742 118.700 0.170 0.000 2.487 19 N HA 0.597 5.333 4.740 -0.008 0.000 0.292 19 N C -1.059 174.559 175.510 0.180 0.000 1.108 19 N CA -0.204 52.940 53.050 0.157 0.000 0.956 19 N CB 1.927 40.425 38.487 0.018 0.000 1.176 19 N HN 0.395 nan 8.380 nan 0.000 0.484 20 V N 2.271 122.239 119.914 0.089 0.000 2.588 20 V HA 0.373 4.489 4.120 -0.008 0.000 0.304 20 V C -1.190 174.868 176.094 -0.059 0.000 1.042 20 V CA -0.739 61.633 62.300 0.119 0.000 0.877 20 V CB 0.977 32.895 31.823 0.160 0.000 0.996 20 V HN 0.505 nan 8.190 nan 0.000 0.425 21 Y N 3.632 124.032 120.300 0.167 0.000 2.335 21 Y HA 0.703 5.248 4.550 -0.008 0.000 0.338 21 Y C 0.175 176.131 175.900 0.094 0.000 0.977 21 Y CA -0.928 57.259 58.100 0.145 0.000 1.114 21 Y CB 2.088 40.604 38.460 0.094 0.000 1.182 21 Y HN 0.555 nan 8.280 nan 0.000 0.463 22 V N -0.055 119.974 119.914 0.191 0.000 2.914 22 V HA 0.642 4.758 4.120 -0.008 0.000 0.314 22 V C -0.755 175.389 176.094 0.083 0.000 1.084 22 V CA -1.109 61.253 62.300 0.104 0.000 0.963 22 V CB 1.980 33.823 31.823 0.035 0.000 1.025 22 V HN 0.639 nan 8.190 nan 0.000 0.432 23 N N 2.334 121.064 118.700 0.050 0.000 2.524 23 N HA 0.748 5.483 4.740 -0.008 0.000 0.283 23 N C -0.750 174.761 175.510 0.002 0.000 1.142 23 N CA -0.245 52.825 53.050 0.032 0.000 0.984 23 N CB 1.307 39.809 38.487 0.025 0.000 1.155 23 N HN 0.763 nan 8.380 nan 0.000 0.467 24 L N 0.375 121.598 121.223 -0.000 0.000 2.371 24 L HA 0.652 4.987 4.340 -0.008 0.000 0.262 24 L C 0.230 177.092 176.870 -0.013 0.000 1.006 24 L CA -1.524 53.300 54.840 -0.026 0.000 0.818 24 L CB 1.575 43.613 42.059 -0.036 0.000 1.354 24 L HN 0.424 nan 8.230 nan 0.000 0.415 25 A N 1.757 124.562 122.820 -0.024 0.000 2.566 25 A HA 0.201 4.516 4.320 -0.008 0.000 0.245 25 A C -1.822 175.773 177.584 0.019 0.000 1.056 25 A CA -0.488 51.547 52.037 -0.003 0.000 0.757 25 A CB -0.335 18.664 19.000 -0.002 0.000 0.979 25 A HN 0.617 nan 8.150 nan 0.000 0.508 26 P HA 0.009 nan 4.420 nan 0.000 0.219 26 P C -0.319 177.009 177.300 0.047 0.000 1.150 26 P CA 1.005 64.126 63.100 0.035 0.000 0.814 26 P CB 0.060 31.777 31.700 0.028 0.000 0.787 27 V N -1.059 118.883 119.914 0.046 0.000 2.638 27 V HA 0.453 4.568 4.120 -0.008 0.000 0.306 27 V C -0.524 175.608 176.094 0.063 0.000 1.052 27 V CA -0.926 61.406 62.300 0.053 0.000 0.885 27 V CB 2.536 34.383 31.823 0.039 0.000 0.999 27 V HN -0.351 nan 8.190 nan 0.000 0.424 28 V N 2.550 122.516 119.914 0.086 0.000 2.760 28 V HA 0.555 4.670 4.120 -0.008 0.000 0.309 28 V C -0.521 175.621 176.094 0.079 0.000 1.077 28 V CA -0.738 61.620 62.300 0.097 0.000 0.910 28 V CB 2.089 34.009 31.823 0.162 0.000 1.008 28 V HN 0.847 nan 8.190 nan 0.000 0.424 29 N N 1.047 119.783 118.700 0.059 0.000 2.508 29 N HA 0.490 5.225 4.740 -0.008 0.000 0.285 29 N C -0.356 175.174 175.510 0.034 0.000 1.144 29 N CA -0.370 52.702 53.050 0.037 0.000 0.978 29 N CB 2.219 40.723 38.487 0.029 0.000 1.180 29 N HN 0.505 nan 8.380 nan 0.000 0.484 30 V N 1.515 121.435 119.914 0.009 0.000 2.557 30 V HA 0.152 4.267 4.120 -0.008 0.000 0.301 30 V C 1.537 177.641 176.094 0.018 0.000 1.026 30 V CA 1.493 63.794 62.300 0.002 0.000 1.137 30 V CB 0.166 31.980 31.823 -0.015 0.000 0.917 30 V HN 1.048 nan 8.190 nan 0.000 0.484 31 G N 3.388 112.206 108.800 0.029 0.000 2.258 31 G HA2 -0.212 3.743 3.960 -0.008 0.000 0.233 31 G HA3 -0.212 3.743 3.960 -0.008 0.000 0.233 31 G C 0.267 175.195 174.900 0.046 0.000 1.006 31 G CA 0.215 45.334 45.100 0.033 0.000 0.620 31 G HN 0.618 nan 8.290 nan 0.000 0.511 32 Q N 0.295 120.129 119.800 0.056 0.000 2.317 32 Q HA 0.549 4.884 4.340 -0.008 0.000 0.229 32 Q C -0.084 175.973 176.000 0.095 0.000 0.984 32 Q CA -0.170 55.673 55.803 0.066 0.000 0.911 32 Q CB 0.472 29.248 28.738 0.064 0.000 1.217 32 Q HN 0.510 nan 8.270 nan 0.000 0.501 33 N N 0.129 118.886 118.700 0.096 0.000 2.335 33 N HA 0.510 5.245 4.740 -0.008 0.000 0.304 33 N C -1.492 174.062 175.510 0.072 0.000 1.135 33 N CA -0.558 52.562 53.050 0.117 0.000 0.817 33 N CB 1.484 40.067 38.487 0.160 0.000 1.294 33 N HN 0.310 nan 8.380 nan 0.000 0.497 34 L N 1.778 123.023 121.223 0.037 0.000 2.322 34 L HA 0.608 4.943 4.340 -0.008 0.000 0.281 34 L C -1.379 175.389 176.870 -0.170 0.000 1.014 34 L CA -0.800 54.007 54.840 -0.056 0.000 0.815 34 L CB 1.163 43.162 42.059 -0.101 0.000 1.247 34 L HN 0.264 nan 8.230 nan 0.000 0.421 35 V N 5.344 125.122 119.914 -0.226 0.000 2.384 35 V HA 0.369 4.484 4.120 -0.008 0.000 0.287 35 V C -0.307 175.586 176.094 -0.335 0.000 1.020 35 V CA -0.679 61.367 62.300 -0.423 0.000 0.850 35 V CB 1.638 33.203 31.823 -0.429 0.000 0.987 35 V HN 0.437 nan 8.190 nan 0.000 0.436 36 V N 3.457 123.143 119.914 -0.381 0.000 2.293 36 V HA 0.339 4.454 4.120 -0.008 0.000 0.275 36 V C -0.276 175.651 176.094 -0.278 0.000 1.021 36 V CA -0.417 61.718 62.300 -0.275 0.000 0.815 36 V CB 1.379 33.053 31.823 -0.247 0.000 1.025 36 V HN 0.879 nan 8.190 nan 0.000 0.448 37 D N 4.267 124.535 120.400 -0.219 0.000 2.380 37 D HA 0.317 4.953 4.640 -0.008 0.000 0.230 37 D C 0.640 176.840 176.300 -0.167 0.000 1.154 37 D CA -0.120 53.764 54.000 -0.194 0.000 0.859 37 D CB 1.503 42.213 40.800 -0.150 0.000 1.045 37 D HN 0.413 nan 8.370 nan 0.000 0.495 38 L N 2.410 123.516 121.223 -0.195 0.000 2.509 38 L HA -0.033 4.302 4.340 -0.008 0.000 0.222 38 L C 2.322 179.052 176.870 -0.233 0.000 1.123 38 L CA 0.239 54.965 54.840 -0.191 0.000 0.856 38 L CB -0.112 41.829 42.059 -0.197 0.000 0.985 38 L HN 0.335 nan 8.230 nan 0.000 0.456 39 S N -1.304 114.259 115.700 -0.228 0.000 2.440 39 S HA -0.191 4.274 4.470 -0.008 0.000 0.238 39 S C 1.850 176.242 174.600 -0.347 0.000 1.010 39 S CA 1.548 59.592 58.200 -0.261 0.000 0.972 39 S CB -0.901 62.197 63.200 -0.170 0.000 0.774 39 S HN 0.593 nan 8.310 nan 0.000 0.501 40 T N -2.398 112.024 114.554 -0.219 0.000 3.086 40 T HA 0.255 4.600 4.350 -0.008 0.000 0.250 40 T C 1.449 176.128 174.700 -0.035 0.000 1.074 40 T CA -0.203 61.852 62.100 -0.075 0.000 0.988 40 T CB 0.110 68.982 68.868 0.007 0.000 0.988 40 T HN 0.248 nan 8.240 nan 0.000 0.530 41 Q N 0.188 119.860 119.800 -0.213 0.000 2.477 41 Q HA 0.470 4.805 4.340 -0.008 0.000 0.252 41 Q C 0.349 176.249 176.000 -0.167 0.000 0.869 41 Q CA 0.334 56.098 55.803 -0.065 0.000 0.969 41 Q CB 1.077 29.780 28.738 -0.058 0.000 1.144 41 Q HN 0.521 nan 8.270 nan 0.000 0.577 42 I N 1.101 121.375 120.570 -0.494 0.000 2.404 42 I HA 0.360 4.525 4.170 -0.008 0.000 0.293 42 I C -1.029 174.708 176.117 -0.633 0.000 0.992 42 I CA -0.593 60.404 61.300 -0.505 0.000 1.149 42 I CB 1.196 38.813 38.000 -0.638 0.000 1.315 42 I HN -0.188 nan 8.210 nan 0.000 0.446 43 F N 4.263 124.169 119.950 -0.073 0.000 2.565 43 F HA 0.648 5.173 4.527 -0.004 0.000 0.313 43 F C -0.256 175.508 175.800 -0.060 0.000 1.091 43 F CA -0.615 57.389 58.000 0.007 0.000 0.915 43 F CB 1.796 40.812 39.000 0.027 0.000 1.208 43 F HN 0.332 nan 8.300 nan 0.000 0.453 44 c N 1.483 120.154 118.600 0.117 0.000 3.080 44 c HA 0.736 5.301 4.570 -0.008 0.000 0.307 44 c C -0.940 173.133 174.090 -0.027 0.000 1.311 44 c CA -0.717 55.460 56.329 -0.253 0.000 1.533 44 c CB 2.104 44.107 42.510 -0.846 0.000 1.970 44 c HN 0.945 nan 8.230 nan 0.000 0.467 45 H N 0.394 119.262 119.070 -0.337 0.000 2.928 45 H HA 0.486 5.038 4.556 -0.006 0.000 0.371 45 H C -1.575 173.723 175.328 -0.049 0.000 1.186 45 H CA -0.449 55.558 56.048 -0.069 0.000 1.134 45 H CB 1.223 30.965 29.762 -0.034 0.000 1.824 45 H HN 0.617 nan 8.280 nan 0.000 0.554 46 N N 0.965 119.773 118.700 0.179 0.000 2.434 46 N HA 0.021 4.756 4.740 -0.008 0.000 0.272 46 N C 0.064 175.687 175.510 0.188 0.000 1.040 46 N CA -0.059 53.099 53.050 0.180 0.000 0.956 46 N CB 0.977 39.589 38.487 0.209 0.000 1.108 46 N HN 0.578 nan 8.380 nan 0.000 0.481 47 D N 1.713 122.195 120.400 0.136 0.000 2.323 47 D HA -0.111 4.524 4.640 -0.008 0.000 0.209 47 D C -0.366 176.038 176.300 0.174 0.000 0.973 47 D CA 0.927 55.022 54.000 0.158 0.000 0.874 47 D CB 0.423 41.279 40.800 0.093 0.000 0.930 47 D HN 0.497 nan 8.370 nan 0.000 0.521 48 Y N 0.546 120.847 120.300 0.002 0.000 2.712 48 Y HA 0.204 4.749 4.550 -0.008 0.000 0.287 48 Y C -2.109 173.771 175.900 -0.033 0.000 0.944 48 Y CA -2.438 55.638 58.100 -0.041 0.000 1.122 48 Y CB 0.752 39.132 38.460 -0.133 0.000 1.182 48 Y HN -0.136 nan 8.280 nan 0.000 0.632 49 P HA -0.132 nan 4.420 nan 0.000 0.229 49 P C 0.578 177.870 177.300 -0.013 0.000 1.150 49 P CA 1.273 64.406 63.100 0.055 0.000 0.765 49 P CB 0.470 32.223 31.700 0.088 0.000 0.783 50 E N -0.862 119.337 120.200 -0.001 0.000 2.158 50 E HA -0.047 4.298 4.350 -0.008 0.000 0.191 50 E C 1.661 178.122 176.600 -0.232 0.000 0.982 50 E CA 1.415 57.785 56.400 -0.051 0.000 0.823 50 E CB -0.304 29.462 29.700 0.109 0.000 0.766 50 E HN 0.242 nan 8.360 nan 0.000 0.468 51 T N -0.290 113.929 114.554 -0.559 0.000 3.114 51 T HA 0.272 4.617 4.350 -0.008 0.000 0.240 51 T C 0.755 175.255 174.700 -0.334 0.000 0.983 51 T CA -0.185 61.632 62.100 -0.472 0.000 1.151 51 T CB 0.405 68.857 68.868 -0.693 0.000 0.974 51 T HN -0.077 nan 8.240 nan 0.000 0.442 52 I N 2.341 122.655 120.570 -0.426 0.000 2.581 52 I HA 0.267 4.433 4.170 -0.008 0.000 0.288 52 I C -0.135 175.885 176.117 -0.161 0.000 1.047 52 I CA 0.056 61.204 61.300 -0.254 0.000 1.374 52 I CB 1.051 38.880 38.000 -0.285 0.000 1.423 52 I HN 0.052 nan 8.210 nan 0.000 0.549 53 T N 4.164 118.613 114.554 -0.175 0.000 2.792 53 T HA 0.254 4.599 4.350 -0.008 0.000 0.280 53 T C -0.661 173.741 174.700 -0.497 0.000 0.990 53 T CA -0.576 61.359 62.100 -0.276 0.000 0.960 53 T CB 0.992 69.693 68.868 -0.278 0.000 0.939 53 T HN 0.392 nan 8.240 nan 0.000 0.439 54 D N 2.343 122.521 120.400 -0.370 0.000 2.193 54 D HA 0.314 4.949 4.640 -0.008 0.000 0.244 54 D C -0.799 175.279 176.300 -0.370 0.000 1.064 54 D CA -0.083 53.708 54.000 -0.349 0.000 0.845 54 D CB 1.246 41.974 40.800 -0.121 0.000 1.148 54 D HN 0.509 nan 8.370 nan 0.000 0.464 55 Y N 0.570 120.851 120.300 -0.031 0.000 2.328 55 Y HA 0.450 4.995 4.550 -0.007 0.000 0.336 55 Y C 0.008 175.895 175.900 -0.022 0.000 0.960 55 Y CA -0.976 57.140 58.100 0.027 0.000 1.134 55 Y CB 1.751 40.225 38.460 0.023 0.000 1.166 55 Y HN -0.028 nan 8.280 nan 0.000 0.464 56 V N 3.041 123.117 119.914 0.270 0.000 2.531 56 V HA 0.571 4.686 4.120 -0.008 0.000 0.301 56 V C -0.227 176.105 176.094 0.396 0.000 1.034 56 V CA -0.702 61.725 62.300 0.212 0.000 0.865 56 V CB 2.043 33.987 31.823 0.202 0.000 0.995 56 V HN 0.873 nan 8.190 nan 0.000 0.424 57 T N 1.920 116.640 114.554 0.277 0.000 2.916 57 T HA 0.706 5.051 4.350 -0.008 0.000 0.292 57 T C -0.777 174.006 174.700 0.138 0.000 1.055 57 T CA -0.775 61.427 62.100 0.170 0.000 1.009 57 T CB 1.797 70.692 68.868 0.043 0.000 1.118 57 T HN 0.466 nan 8.240 nan 0.000 0.497 58 L N 2.351 123.416 121.223 -0.264 0.000 2.334 58 L HA 0.374 4.710 4.340 -0.008 0.000 0.286 58 L C 1.632 178.455 176.870 -0.079 0.000 1.108 58 L CA 0.034 54.826 54.840 -0.079 0.000 0.875 58 L CB 0.195 41.978 42.059 -0.460 0.000 1.246 58 L HN 0.949 nan 8.230 nan 0.000 0.439 59 Q N 3.643 123.477 119.800 0.055 0.000 2.079 59 Q HA -0.002 4.334 4.340 -0.008 0.000 0.200 59 Q C 0.296 176.305 176.000 0.016 0.000 0.974 59 Q CA 1.093 56.910 55.803 0.022 0.000 0.840 59 Q CB 0.366 29.141 28.738 0.060 0.000 0.898 59 Q HN 0.660 nan 8.270 nan 0.000 0.430 60 R N -1.383 119.159 120.500 0.071 0.000 2.629 60 R HA 0.484 4.819 4.340 -0.008 0.000 0.266 60 R C -1.725 174.660 176.300 0.142 0.000 1.051 60 R CA -0.041 56.101 56.100 0.070 0.000 0.895 60 R CB 2.073 32.410 30.300 0.062 0.000 1.246 60 R HN 0.211 nan 8.270 nan 0.000 0.459 61 G N 1.027 109.910 108.800 0.138 0.000 2.707 61 G HA2 0.522 4.477 3.960 -0.008 0.000 0.299 61 G HA3 0.522 4.477 3.960 -0.008 0.000 0.299 61 G C -1.350 173.582 174.900 0.052 0.000 1.442 61 G CA -0.221 45.044 45.100 0.276 0.000 1.009 61 G HN 0.394 nan 8.290 nan 0.000 0.515 62 S N -0.219 115.537 115.700 0.094 0.000 2.526 62 S HA 0.821 5.286 4.470 -0.008 0.000 0.293 62 S C 0.025 174.559 174.600 -0.110 0.000 1.092 62 S CA -0.515 57.597 58.200 -0.146 0.000 0.980 62 S CB 2.000 65.182 63.200 -0.031 0.000 1.048 62 S HN 1.220 nan 8.310 nan 0.000 0.483 63 A N 2.038 124.614 122.820 -0.408 0.000 2.312 63 A HA 0.829 5.144 4.320 -0.008 0.000 0.326 63 A C -1.430 175.903 177.584 -0.419 0.000 1.172 63 A CA -0.373 51.549 52.037 -0.192 0.000 0.821 63 A CB 0.288 19.178 19.000 -0.184 0.000 1.166 63 A HN 0.738 nan 8.150 nan 0.000 0.493 64 Y N 0.403 120.717 120.300 0.023 0.000 2.634 64 Y HA 0.600 5.145 4.550 -0.008 0.000 0.340 64 Y C 1.254 177.172 175.900 0.030 0.000 1.058 64 Y CA 0.284 58.389 58.100 0.008 0.000 1.081 64 Y CB 1.647 40.094 38.460 -0.022 0.000 1.295 64 Y HN 1.374 nan 8.280 nan 0.000 0.487 65 G N 0.848 109.769 108.800 0.201 0.000 2.622 65 G HA2 -0.333 3.622 3.960 -0.008 0.000 0.307 65 G HA3 -0.333 3.622 3.960 -0.008 0.000 0.307 65 G C 1.265 176.244 174.900 0.132 0.000 1.226 65 G CA 0.553 45.740 45.100 0.145 0.000 0.997 65 G HN 1.377 nan 8.290 nan 0.000 0.551 66 G N -0.912 107.977 108.800 0.149 0.000 2.421 66 G HA2 0.162 4.118 3.960 -0.008 0.000 0.217 66 G HA3 0.162 4.118 3.960 -0.008 0.000 0.217 66 G C 1.830 176.912 174.900 0.304 0.000 1.143 66 G CA 2.088 47.307 45.100 0.199 0.000 0.784 66 G HN 1.182 nan 8.290 nan 0.000 0.541 67 V N 0.578 120.638 119.914 0.245 0.000 2.427 67 V HA -0.097 4.019 4.120 -0.008 0.000 0.248 67 V C 2.653 178.896 176.094 0.248 0.000 1.051 67 V CA 1.292 63.758 62.300 0.277 0.000 1.048 67 V CB -0.349 31.556 31.823 0.136 0.000 0.666 67 V HN 0.318 nan 8.190 nan 0.000 0.456 68 L N 0.774 122.074 121.223 0.129 0.000 2.017 68 L HA -0.141 4.195 4.340 -0.008 0.000 0.208 68 L C 2.530 179.435 176.870 0.059 0.000 1.073 68 L CA 2.553 57.416 54.840 0.039 0.000 0.745 68 L CB -0.719 41.321 42.059 -0.031 0.000 0.894 68 L HN 0.437 nan 8.230 nan 0.000 0.432 69 S N -0.908 114.838 115.700 0.077 0.000 2.425 69 S HA 0.033 4.499 4.470 -0.008 0.000 0.225 69 S C 1.454 176.066 174.600 0.018 0.000 1.024 69 S CA 0.785 59.010 58.200 0.041 0.000 0.951 69 S CB -0.264 62.958 63.200 0.037 0.000 0.796 69 S HN 0.482 nan 8.310 nan 0.000 0.498 70 N N -0.067 118.660 118.700 0.046 0.000 2.197 70 N HA 0.381 5.116 4.740 -0.008 0.000 0.201 70 N C -0.827 174.416 175.510 -0.444 0.000 1.148 70 N CA 0.185 53.125 53.050 -0.184 0.000 0.883 70 N CB 0.515 38.861 38.487 -0.235 0.000 1.012 70 N HN 0.307 nan 8.380 nan 0.000 0.507 71 F N 0.058 120.032 119.950 0.040 0.000 2.603 71 F HA 0.472 4.995 4.527 -0.007 0.000 0.317 71 F C -0.000 175.835 175.800 0.059 0.000 1.066 71 F CA -0.863 57.170 58.000 0.055 0.000 0.941 71 F CB 1.782 40.827 39.000 0.076 0.000 1.291 71 F HN -0.338 nan 8.300 nan 0.000 0.472 72 S N -0.042 115.823 115.700 0.274 0.000 2.526 72 S HA 0.924 5.389 4.470 -0.008 0.000 0.293 72 S C -0.373 174.372 174.600 0.241 0.000 1.092 72 S CA -0.891 57.429 58.200 0.200 0.000 0.980 72 S CB 1.927 65.198 63.200 0.118 0.000 1.048 72 S HN 1.011 nan 8.310 nan 0.000 0.483 73 G N 0.108 109.059 108.800 0.251 0.000 2.766 73 G HA2 0.796 4.752 3.960 -0.008 0.000 0.288 73 G HA3 0.796 4.752 3.960 -0.008 0.000 0.288 73 G C -1.109 173.948 174.900 0.262 0.000 1.408 73 G CA -0.559 44.706 45.100 0.276 0.000 0.852 73 G HN 0.920 nan 8.290 nan 0.000 0.487 74 T N -2.578 112.117 114.554 0.235 0.000 2.883 74 T HA 0.628 4.974 4.350 -0.008 0.000 0.301 74 T C -1.595 173.218 174.700 0.189 0.000 1.158 74 T CA -0.576 61.644 62.100 0.200 0.000 1.007 74 T CB 1.808 70.721 68.868 0.076 0.000 1.186 74 T HN 1.505 nan 8.240 nan 0.000 0.499 75 V N 3.276 123.307 119.914 0.194 0.000 2.487 75 V HA 0.630 4.746 4.120 -0.008 0.000 0.298 75 V C -0.577 175.632 176.094 0.192 0.000 1.028 75 V CA -0.755 61.629 62.300 0.140 0.000 0.860 75 V CB 1.436 33.317 31.823 0.097 0.000 0.991 75 V HN 0.984 nan 8.190 nan 0.000 0.427 76 K N 5.439 125.946 120.400 0.177 0.000 2.258 76 K HA 0.312 4.627 4.320 -0.008 0.000 0.284 76 K C -1.637 175.070 176.600 0.179 0.000 1.051 76 K CA -0.399 55.967 56.287 0.131 0.000 0.923 76 K CB 1.309 33.876 32.500 0.112 0.000 1.046 76 K HN 0.749 nan 8.250 nan 0.000 0.474 77 Y N 1.821 122.184 120.300 0.106 0.000 2.426 77 Y HA 0.050 4.595 4.550 -0.008 0.000 0.325 77 Y C 0.108 176.047 175.900 0.064 0.000 0.989 77 Y CA -0.411 57.719 58.100 0.049 0.000 1.284 77 Y CB 1.028 39.548 38.460 0.101 0.000 1.104 77 Y HN 0.807 nan 8.280 nan 0.000 0.481 78 S N 4.031 119.517 115.700 -0.356 0.000 3.682 78 S HA -0.176 4.290 4.470 -0.008 0.000 0.354 78 S C 1.078 175.606 174.600 -0.120 0.000 1.034 78 S CA 1.780 59.797 58.200 -0.305 0.000 1.084 78 S CB -1.533 61.399 63.200 -0.445 0.000 0.903 78 S HN 2.180 nan 8.310 nan 0.000 0.470 79 G N -1.320 107.434 108.800 -0.077 0.000 2.284 79 G HA2 -0.219 3.736 3.960 -0.008 0.000 0.216 79 G HA3 -0.219 3.736 3.960 -0.008 0.000 0.216 79 G C 0.055 174.912 174.900 -0.071 0.000 1.009 79 G CA 0.270 45.333 45.100 -0.061 0.000 0.625 79 G HN 1.539 nan 8.290 nan 0.000 0.501 80 S N 0.281 115.948 115.700 -0.055 0.000 2.638 80 S HA 0.803 5.268 4.470 -0.008 0.000 0.298 80 S C -0.089 174.302 174.600 -0.349 0.000 1.111 80 S CA -0.054 58.031 58.200 -0.193 0.000 1.027 80 S CB 1.990 65.085 63.200 -0.175 0.000 1.064 80 S HN 0.674 nan 8.310 nan 0.000 0.525 81 S N 0.883 116.247 115.700 -0.561 0.000 2.537 81 S HA 0.761 5.226 4.470 -0.008 0.000 0.301 81 S C -1.404 172.740 174.600 -0.762 0.000 1.092 81 S CA -0.610 57.304 58.200 -0.476 0.000 1.048 81 S CB 0.519 63.550 63.200 -0.282 0.000 1.053 81 S HN 0.624 nan 8.310 nan 0.000 0.501 82 Y N -0.256 120.068 120.300 0.039 0.000 2.609 82 Y HA 0.508 5.053 4.550 -0.008 0.000 0.342 82 Y C -2.744 173.203 175.900 0.079 0.000 1.058 82 Y CA -2.675 55.456 58.100 0.051 0.000 1.055 82 Y CB 0.489 38.983 38.460 0.057 0.000 1.292 82 Y HN 0.389 nan 8.280 nan 0.000 0.476 83 P HA 0.039 nan 4.420 nan 0.000 0.269 83 P C -1.092 176.357 177.300 0.248 0.000 1.209 83 P CA 0.384 63.592 63.100 0.180 0.000 0.776 83 P CB 0.346 32.112 31.700 0.110 0.000 0.876 84 F N 4.536 124.528 119.950 0.069 0.000 2.691 84 F HA 0.482 5.005 4.527 -0.007 0.000 0.371 84 F C -2.890 172.931 175.800 0.035 0.000 1.159 84 F CA -2.330 55.703 58.000 0.054 0.000 1.174 84 F CB 1.186 40.224 39.000 0.063 0.000 1.419 84 F HN 0.169 nan 8.300 nan 0.000 0.514 85 P HA 0.384 nan 4.420 nan 0.000 0.292 85 P C -0.817 176.313 177.300 -0.284 0.000 1.300 85 P CA -0.472 62.102 63.100 -0.877 0.000 0.900 85 P CB 1.606 32.925 31.700 -0.635 0.000 1.139 86 T N -2.325 112.142 114.554 -0.145 0.000 2.900 86 T HA 0.276 4.621 4.350 -0.008 0.000 0.307 86 T C 0.703 175.382 174.700 -0.035 0.000 1.065 86 T CA 0.220 62.317 62.100 -0.005 0.000 1.105 86 T CB -0.042 68.839 68.868 0.022 0.000 0.979 86 T HN 0.521 nan 8.240 nan 0.000 0.544 87 T N -2.053 112.496 114.554 -0.008 0.000 3.231 87 T HA 0.486 4.831 4.350 -0.008 0.000 0.292 87 T C 0.168 174.860 174.700 -0.014 0.000 1.001 87 T CA -0.024 62.069 62.100 -0.013 0.000 0.920 87 T CB -0.613 68.257 68.868 0.003 0.000 1.140 87 T HN 1.201 nan 8.240 nan 0.000 0.525 88 S N -0.422 115.256 115.700 -0.036 0.000 2.611 88 S HA 0.532 4.997 4.470 -0.008 0.000 0.270 88 S C -1.208 173.328 174.600 -0.107 0.000 1.131 88 S CA -1.141 57.025 58.200 -0.058 0.000 0.826 88 S CB 1.768 64.940 63.200 -0.047 0.000 1.095 88 S HN 0.458 nan 8.310 nan 0.000 0.461 89 E N 0.503 120.639 120.200 -0.106 0.000 2.314 89 E HA 0.589 4.935 4.350 -0.008 0.000 0.262 89 E C 0.072 176.535 176.600 -0.227 0.000 1.093 89 E CA -0.481 55.838 56.400 -0.135 0.000 0.908 89 E CB 1.128 30.783 29.700 -0.075 0.000 1.091 89 E HN 0.825 nan 8.360 nan 0.000 0.425 90 T N 0.581 114.962 114.554 -0.289 0.000 2.944 90 T HA 0.520 4.865 4.350 -0.008 0.000 0.284 90 T C -2.278 172.366 174.700 -0.094 0.000 1.010 90 T CA -1.835 60.058 62.100 -0.344 0.000 1.025 90 T CB 1.222 69.773 68.868 -0.528 0.000 1.079 90 T HN 0.318 nan 8.240 nan 0.000 0.516 91 P HA 0.218 nan 4.420 nan 0.000 0.272 91 P C -0.308 177.109 177.300 0.194 0.000 1.248 91 P CA -0.456 62.706 63.100 0.103 0.000 0.799 91 P CB 0.456 32.244 31.700 0.146 0.000 0.997 92 R N -0.566 120.034 120.500 0.166 0.000 2.536 92 R HA 0.589 4.924 4.340 -0.008 0.000 0.279 92 R C -0.729 175.735 176.300 0.272 0.000 1.001 92 R CA -1.022 55.219 56.100 0.236 0.000 1.027 92 R CB 1.099 31.480 30.300 0.134 0.000 1.096 92 R HN 0.198 nan 8.270 nan 0.000 0.502 93 V N 2.706 122.834 119.914 0.356 0.000 2.555 93 V HA 0.276 4.392 4.120 -0.008 0.000 0.302 93 V C -0.103 176.178 176.094 0.312 0.000 1.038 93 V CA -0.802 61.654 62.300 0.260 0.000 0.887 93 V CB 2.115 34.081 31.823 0.238 0.000 0.991 93 V HN 0.447 nan 8.190 nan 0.000 0.434 94 V N 4.719 124.734 119.914 0.167 0.000 2.567 94 V HA 0.399 4.514 4.120 -0.008 0.000 0.289 94 V C -0.952 175.145 176.094 0.004 0.000 1.049 94 V CA -0.515 61.882 62.300 0.161 0.000 0.969 94 V CB 1.202 33.099 31.823 0.123 0.000 0.995 94 V HN 0.723 nan 8.190 nan 0.000 0.471 95 Y N 3.269 123.600 120.300 0.052 0.000 2.331 95 Y HA 0.422 4.966 4.550 -0.009 0.000 0.334 95 Y C 0.413 176.341 175.900 0.046 0.000 0.960 95 Y CA -0.986 57.170 58.100 0.094 0.000 1.130 95 Y CB 1.602 40.184 38.460 0.204 0.000 1.164 95 Y HN 0.822 nan 8.280 nan 0.000 0.458 96 N N 0.069 118.847 118.700 0.130 0.000 2.536 96 N HA 0.281 5.016 4.740 -0.008 0.000 0.286 96 N C -0.982 174.583 175.510 0.092 0.000 1.577 96 N CA -0.358 52.742 53.050 0.083 0.000 0.883 96 N CB 1.218 39.722 38.487 0.028 0.000 1.390 96 N HN 0.242 nan 8.380 nan 0.000 0.491 97 S N -0.532 115.255 115.700 0.145 0.000 2.556 97 S HA 0.425 4.890 4.470 -0.008 0.000 0.271 97 S C 0.058 174.763 174.600 0.175 0.000 1.135 97 S CA -0.731 57.545 58.200 0.128 0.000 0.858 97 S CB 1.696 64.955 63.200 0.099 0.000 1.114 97 S HN 0.285 nan 8.310 nan 0.000 0.468 98 R N 1.086 121.667 120.500 0.136 0.000 2.275 98 R HA 0.114 4.449 4.340 -0.008 0.000 0.199 98 R C 0.026 176.363 176.300 0.061 0.000 0.989 98 R CA 0.576 56.761 56.100 0.143 0.000 1.016 98 R CB -0.170 30.179 30.300 0.081 0.000 0.918 98 R HN 0.612 nan 8.270 nan 0.000 0.473 99 T N 1.797 116.389 114.554 0.064 0.000 2.834 99 T HA 0.013 4.358 4.350 -0.008 0.000 0.298 99 T C -0.508 174.258 174.700 0.109 0.000 0.966 99 T CA -0.164 61.956 62.100 0.034 0.000 1.141 99 T CB 0.816 69.703 68.868 0.033 0.000 0.905 99 T HN 0.077 nan 8.240 nan 0.000 0.535 100 D N 3.415 123.854 120.400 0.065 0.000 2.493 100 D HA 0.091 4.726 4.640 -0.008 0.000 0.240 100 D C 0.302 176.746 176.300 0.241 0.000 1.142 100 D CA 0.722 54.821 54.000 0.166 0.000 0.872 100 D CB 0.577 41.416 40.800 0.065 0.000 1.173 100 D HN 0.424 nan 8.370 nan 0.000 0.467 101 K N 2.630 123.255 120.400 0.374 0.000 2.477 101 K HA 0.459 4.774 4.320 -0.008 0.000 0.255 101 K C -3.051 173.808 176.600 0.432 0.000 0.952 101 K CA -1.956 54.550 56.287 0.364 0.000 0.826 101 K CB 2.234 34.866 32.500 0.220 0.000 1.331 101 K HN -0.053 nan 8.250 nan 0.000 0.437 102 P HA -0.024 nan 4.420 nan 0.000 0.269 102 P C -1.294 176.105 177.300 0.165 0.000 1.209 102 P CA -0.074 63.011 63.100 -0.025 0.000 0.776 102 P CB 0.254 31.910 31.700 -0.072 0.000 0.876 103 W N 6.215 127.421 121.300 -0.157 0.000 2.387 103 W HA 0.300 4.955 4.660 -0.009 0.000 0.310 103 W C -2.056 174.413 176.519 -0.084 0.000 1.181 103 W CA -2.827 54.505 57.345 -0.021 0.000 1.333 103 W CB 0.182 29.582 29.460 -0.099 0.000 1.286 103 W HN 0.295 nan 8.180 nan 0.000 0.455 104 P HA 0.053 nan 4.420 nan 0.000 0.231 104 P C -0.917 176.141 177.300 -0.403 0.000 1.811 104 P CA 0.299 63.219 63.100 -0.300 0.000 1.051 104 P CB -0.176 31.332 31.700 -0.320 0.000 1.951 105 V N 0.744 120.411 119.914 -0.412 0.000 2.604 105 V HA 0.891 5.007 4.120 -0.008 0.000 0.305 105 V C -0.046 175.893 176.094 -0.258 0.000 1.043 105 V CA -1.225 60.850 62.300 -0.374 0.000 0.888 105 V CB 1.910 33.301 31.823 -0.720 0.000 0.995 105 V HN 0.412 nan 8.190 nan 0.000 0.429 106 A N 4.822 127.541 122.820 -0.169 0.000 2.437 106 A HA 0.837 5.152 4.320 -0.008 0.000 0.293 106 A C -1.058 176.407 177.584 -0.198 0.000 1.038 106 A CA -0.552 51.365 52.037 -0.199 0.000 0.708 106 A CB 1.233 20.143 19.000 -0.149 0.000 1.251 106 A HN 0.828 nan 8.150 nan 0.000 0.409 107 L N 1.562 122.575 121.223 -0.350 0.000 2.334 107 L HA 0.494 4.830 4.340 -0.008 0.000 0.277 107 L C -1.110 175.520 176.870 -0.401 0.000 1.075 107 L CA -0.512 54.107 54.840 -0.367 0.000 0.804 107 L CB 0.795 42.524 42.059 -0.550 0.000 1.174 107 L HN 0.701 nan 8.230 nan 0.000 0.438 108 Y N 3.308 123.512 120.300 -0.159 0.000 2.338 108 Y HA 0.544 5.090 4.550 -0.008 0.000 0.328 108 Y C -0.402 175.480 175.900 -0.031 0.000 0.965 108 Y CA -0.443 57.609 58.100 -0.080 0.000 1.208 108 Y CB 1.402 39.836 38.460 -0.044 0.000 1.132 108 Y HN 0.308 nan 8.280 nan 0.000 0.469 109 L N 3.118 124.377 121.223 0.059 0.000 2.362 109 L HA 0.654 4.989 4.340 -0.008 0.000 0.275 109 L C -0.137 176.875 176.870 0.236 0.000 0.998 109 L CA -0.688 54.212 54.840 0.100 0.000 0.820 109 L CB 2.325 44.280 42.059 -0.173 0.000 1.270 109 L HN 0.463 nan 8.230 nan 0.000 0.415 110 T N 3.854 118.614 114.554 0.343 0.000 2.824 110 T HA 0.528 4.873 4.350 -0.008 0.000 0.282 110 T C -2.688 172.194 174.700 0.303 0.000 0.993 110 T CA -1.878 60.404 62.100 0.304 0.000 0.967 110 T CB 1.768 70.735 68.868 0.165 0.000 0.960 110 T HN 0.254 nan 8.240 nan 0.000 0.441 111 P HA 0.165 nan 4.420 nan 0.000 0.271 111 P C 0.129 177.315 177.300 -0.188 0.000 1.216 111 P CA -0.323 62.558 63.100 -0.364 0.000 0.776 111 P CB 0.449 31.969 31.700 -0.300 0.000 0.881 112 V N 0.652 120.425 119.914 -0.235 0.000 2.924 112 V HA 0.074 4.189 4.120 -0.008 0.000 0.305 112 V C 1.495 177.527 176.094 -0.104 0.000 1.073 112 V CA 0.204 62.434 62.300 -0.117 0.000 1.098 112 V CB -0.209 31.556 31.823 -0.097 0.000 1.000 112 V HN 0.590 nan 8.190 nan 0.000 0.484 113 S N 2.876 118.540 115.700 -0.060 0.000 2.400 113 S HA -0.237 4.228 4.470 -0.008 0.000 0.234 113 S C 1.723 176.293 174.600 -0.049 0.000 1.049 113 S CA 1.905 60.078 58.200 -0.045 0.000 1.039 113 S CB -0.904 62.280 63.200 -0.028 0.000 0.856 113 S HN 1.358 nan 8.310 nan 0.000 0.465 114 S N 1.445 117.112 115.700 -0.056 0.000 2.558 114 S HA 0.551 5.017 4.470 -0.008 0.000 0.217 114 S C 0.767 175.329 174.600 -0.062 0.000 0.975 114 S CA 0.028 58.199 58.200 -0.049 0.000 0.912 114 S CB -0.370 62.807 63.200 -0.040 0.000 0.776 114 S HN 0.639 nan 8.310 nan 0.000 0.526 115 A N 0.998 123.760 122.820 -0.098 0.000 2.466 115 A HA 0.628 4.943 4.320 -0.008 0.000 0.238 115 A C 0.664 178.202 177.584 -0.076 0.000 1.074 115 A CA 0.293 52.257 52.037 -0.122 0.000 0.774 115 A CB -0.304 18.555 19.000 -0.235 0.000 1.015 115 A HN 1.022 nan 8.150 nan 0.000 0.498 116 G N -0.796 107.971 108.800 -0.055 0.000 2.596 116 G HA2 0.705 4.660 3.960 -0.008 0.000 0.296 116 G HA3 0.705 4.660 3.960 -0.008 0.000 0.296 116 G C 0.046 174.942 174.900 -0.007 0.000 1.513 116 G CA 0.560 45.645 45.100 -0.025 0.000 0.851 116 G HN 2.543 nan 8.290 nan 0.000 0.548 117 G N -0.997 107.807 108.800 0.007 0.000 2.593 117 G HA2 0.106 4.061 3.960 -0.008 0.000 0.237 117 G HA3 0.106 4.061 3.960 -0.008 0.000 0.237 117 G C 0.098 175.017 174.900 0.033 0.000 1.312 117 G CA -0.053 45.058 45.100 0.019 0.000 0.896 117 G HN 1.772 nan 8.290 nan 0.000 0.574 118 V N 1.724 121.663 119.914 0.041 0.000 2.409 118 V HA 0.394 4.509 4.120 -0.008 0.000 0.270 118 V C 1.691 177.830 176.094 0.075 0.000 1.019 118 V CA 1.394 63.730 62.300 0.061 0.000 1.066 118 V CB 0.164 32.021 31.823 0.058 0.000 1.021 118 V HN 1.686 nan 8.190 nan 0.000 0.476 119 A N 6.320 129.205 122.820 0.109 0.000 1.984 119 A HA 0.345 4.660 4.320 -0.008 0.000 0.214 119 A C 0.820 178.542 177.584 0.231 0.000 1.173 119 A CA 0.725 52.852 52.037 0.151 0.000 0.673 119 A CB 0.119 19.225 19.000 0.177 0.000 0.830 119 A HN 0.653 nan 8.150 nan 0.000 0.453 120 I N -0.249 120.442 120.570 0.201 0.000 2.533 120 I HA 0.272 4.437 4.170 -0.008 0.000 0.290 120 I C -0.455 175.729 176.117 0.112 0.000 1.056 120 I CA -0.675 60.718 61.300 0.156 0.000 1.057 120 I CB 2.061 40.134 38.000 0.120 0.000 1.240 120 I HN -0.027 nan 8.210 nan 0.000 0.423 121 K N 3.903 124.365 120.400 0.103 0.000 2.144 121 K HA 0.621 4.936 4.320 -0.008 0.000 0.270 121 K C -0.180 176.479 176.600 0.097 0.000 1.005 121 K CA -0.426 55.916 56.287 0.091 0.000 0.932 121 K CB 1.740 34.293 32.500 0.088 0.000 1.021 121 K HN 0.774 nan 8.250 nan 0.000 0.462 122 A N 1.464 124.337 122.820 0.089 0.000 2.520 122 A HA 0.368 4.683 4.320 -0.008 0.000 0.245 122 A C 1.049 178.705 177.584 0.120 0.000 1.072 122 A CA 0.966 53.062 52.037 0.098 0.000 0.761 122 A CB -0.418 18.628 19.000 0.076 0.000 1.004 122 A HN 0.987 nan 8.150 nan 0.000 0.499 123 G N 1.425 110.324 108.800 0.165 0.000 2.195 123 G HA2 -0.185 3.771 3.960 -0.008 0.000 0.246 123 G HA3 -0.185 3.771 3.960 -0.008 0.000 0.246 123 G C 0.555 175.622 174.900 0.278 0.000 0.984 123 G CA 0.768 45.991 45.100 0.205 0.000 0.633 123 G HN 2.111 nan 8.290 nan 0.000 0.525 124 S N -0.080 115.756 115.700 0.228 0.000 2.610 124 S HA 0.718 5.183 4.470 -0.008 0.000 0.273 124 S C 0.172 174.860 174.600 0.147 0.000 1.274 124 S CA -0.547 57.776 58.200 0.205 0.000 1.023 124 S CB 2.329 65.606 63.200 0.130 0.000 0.962 124 S HN 1.292 nan 8.310 nan 0.000 0.523 125 L N 2.732 123.947 121.223 -0.014 0.000 2.418 125 L HA 0.352 4.687 4.340 -0.008 0.000 0.274 125 L C 0.679 177.482 176.870 -0.112 0.000 1.135 125 L CA 0.072 54.683 54.840 -0.382 0.000 0.870 125 L CB 0.059 41.850 42.059 -0.447 0.000 1.154 125 L HN 0.851 nan 8.230 nan 0.000 0.462 126 I N 2.251 122.757 120.570 -0.107 0.000 3.939 126 I HA 0.659 4.824 4.170 -0.008 0.000 0.313 126 I C 0.542 176.760 176.117 0.168 0.000 1.274 126 I CA 0.240 61.570 61.300 0.049 0.000 1.301 126 I CB 0.182 38.187 38.000 0.008 0.000 1.105 126 I HN 0.600 nan 8.210 nan 0.000 0.427 127 A N 0.593 123.490 122.820 0.127 0.000 2.605 127 A HA 0.751 5.066 4.320 -0.008 0.000 0.294 127 A C -1.398 176.301 177.584 0.193 0.000 1.062 127 A CA -0.446 51.768 52.037 0.294 0.000 0.682 127 A CB 1.718 20.886 19.000 0.280 0.000 1.278 127 A HN -0.055 nan 8.150 nan 0.000 0.410 128 V N 1.869 121.977 119.914 0.323 0.000 2.531 128 V HA 0.570 4.686 4.120 -0.008 0.000 0.301 128 V C -0.640 175.641 176.094 0.311 0.000 1.034 128 V CA -0.289 62.151 62.300 0.232 0.000 0.865 128 V CB 1.346 33.269 31.823 0.167 0.000 0.995 128 V HN 0.731 nan 8.190 nan 0.000 0.424 129 L N 5.530 126.968 121.223 0.358 0.000 2.346 129 L HA 0.656 4.991 4.340 -0.008 0.000 0.276 129 L C -0.737 176.429 176.870 0.493 0.000 1.006 129 L CA -0.581 54.525 54.840 0.444 0.000 0.817 129 L CB 2.225 44.595 42.059 0.519 0.000 1.272 129 L HN 0.434 nan 8.230 nan 0.000 0.421 130 I N 4.230 125.047 120.570 0.413 0.000 2.362 130 I HA 0.354 4.519 4.170 -0.008 0.000 0.289 130 I C -0.590 175.753 176.117 0.377 0.000 0.994 130 I CA -0.467 61.023 61.300 0.317 0.000 1.158 130 I CB 2.195 40.304 38.000 0.182 0.000 1.315 130 I HN 0.468 nan 8.210 nan 0.000 0.451 131 L N 7.438 128.845 121.223 0.305 0.000 2.265 131 L HA 0.505 4.840 4.340 -0.008 0.000 0.289 131 L C -0.158 176.837 176.870 0.207 0.000 1.033 131 L CA -0.509 54.446 54.840 0.191 0.000 0.814 131 L CB 0.914 42.823 42.059 -0.250 0.000 1.203 131 L HN 0.633 nan 8.230 nan 0.000 0.423 132 R N 4.471 125.074 120.500 0.173 0.000 2.407 132 R HA 0.399 4.734 4.340 -0.008 0.000 0.303 132 R C -1.046 175.292 176.300 0.064 0.000 0.981 132 R CA -0.466 55.716 56.100 0.137 0.000 0.905 132 R CB 1.213 31.569 30.300 0.093 0.000 1.099 132 R HN 0.651 nan 8.270 nan 0.000 0.459 133 Q N 3.549 123.374 119.800 0.042 0.000 2.292 133 Q HA 0.308 4.643 4.340 -0.008 0.000 0.270 133 Q C -1.521 174.416 176.000 -0.105 0.000 1.024 133 Q CA -0.523 55.176 55.803 -0.173 0.000 0.768 133 Q CB 2.033 30.471 28.738 -0.499 0.000 1.250 133 Q HN 0.929 nan 8.270 nan 0.000 0.447 134 T N 0.950 115.459 114.554 -0.075 0.000 2.858 134 T HA 0.766 5.112 4.350 -0.008 0.000 0.285 134 T C -0.312 174.391 174.700 0.005 0.000 1.052 134 T CA -0.666 61.421 62.100 -0.022 0.000 1.009 134 T CB 1.539 70.441 68.868 0.055 0.000 1.241 134 T HN 0.737 nan 8.240 nan 0.000 0.542 135 N N -0.814 117.925 118.700 0.064 0.000 2.972 135 N HA 0.346 5.081 4.740 -0.008 0.000 0.262 135 N C -0.965 174.635 175.510 0.149 0.000 1.478 135 N CA -0.925 52.129 53.050 0.007 0.000 0.841 135 N CB 0.361 38.856 38.487 0.012 0.000 1.512 135 N HN 0.681 nan 8.380 nan 0.000 0.548 136 N N -1.673 117.091 118.700 0.106 0.000 2.273 136 N HA 0.094 4.829 4.740 -0.008 0.000 0.231 136 N C -0.435 175.170 175.510 0.160 0.000 1.134 136 N CA -0.392 52.765 53.050 0.178 0.000 0.856 136 N CB -0.351 38.252 38.487 0.193 0.000 1.068 136 N HN 0.669 nan 8.380 nan 0.000 0.510 137 Y N 0.590 120.893 120.300 0.005 0.000 2.512 137 Y HA 0.295 4.841 4.550 -0.007 0.000 0.268 137 Y C -0.412 175.495 175.900 0.013 0.000 1.102 137 Y CA 0.030 58.132 58.100 0.003 0.000 1.261 137 Y CB 0.488 38.947 38.460 -0.001 0.000 1.250 137 Y HN 0.218 nan 8.280 nan 0.000 0.506 138 N N -2.424 116.283 118.700 0.012 0.000 3.441 138 N HA 0.125 4.860 4.740 -0.008 0.000 0.313 138 N C -0.404 175.081 175.510 -0.042 0.000 1.526 138 N CA -0.091 52.906 53.050 -0.089 0.000 0.871 138 N CB 0.463 38.874 38.487 -0.127 0.000 1.779 138 N HN -0.232 nan 8.380 nan 0.000 0.529 139 S N -1.100 114.561 115.700 -0.065 0.000 2.660 139 S HA 0.092 4.558 4.470 -0.008 0.000 0.223 139 S C -0.727 173.779 174.600 -0.157 0.000 0.963 139 S CA 0.033 58.183 58.200 -0.083 0.000 0.932 139 S CB -0.926 62.233 63.200 -0.069 0.000 0.775 139 S HN 0.421 nan 8.310 nan 0.000 0.531 140 D N 2.800 123.074 120.400 -0.210 0.000 2.458 140 D HA 0.175 4.810 4.640 -0.008 0.000 0.243 140 D C -0.236 175.724 176.300 -0.565 0.000 1.146 140 D CA 0.595 54.265 54.000 -0.550 0.000 0.877 140 D CB 0.405 40.891 40.800 -0.524 0.000 1.176 140 D HN -0.028 nan 8.370 nan 0.000 0.461 141 D N 2.850 122.796 120.400 -0.756 0.000 2.364 141 D HA 0.190 4.825 4.640 -0.008 0.000 0.251 141 D C -1.259 174.883 176.300 -0.263 0.000 1.282 141 D CA -0.400 53.373 54.000 -0.378 0.000 0.927 141 D CB -0.135 40.552 40.800 -0.187 0.000 1.267 141 D HN 0.204 nan 8.370 nan 0.000 0.531 142 F N 0.847 120.818 119.950 0.035 0.000 2.522 142 F HA 0.441 4.964 4.527 -0.008 0.000 0.324 142 F C 0.731 176.559 175.800 0.046 0.000 1.077 142 F CA -0.947 57.064 58.000 0.018 0.000 0.944 142 F CB 1.992 41.042 39.000 0.083 0.000 1.175 142 F HN -0.143 nan 8.300 nan 0.000 0.468 143 Q N 2.538 122.418 119.800 0.133 0.000 2.322 143 Q HA 0.410 4.745 4.340 -0.008 0.000 0.265 143 Q C -1.636 174.260 176.000 -0.173 0.000 0.985 143 Q CA -0.713 55.123 55.803 0.056 0.000 0.849 143 Q CB 2.310 31.050 28.738 0.004 0.000 1.274 143 Q HN 0.443 nan 8.270 nan 0.000 0.449 144 F N 1.589 121.482 119.950 -0.094 0.000 2.402 144 F HA 0.344 4.866 4.527 -0.008 0.000 0.355 144 F C -0.185 175.317 175.800 -0.497 0.000 1.123 144 F CA -0.850 56.961 58.000 -0.314 0.000 1.021 144 F CB 1.304 40.181 39.000 -0.206 0.000 1.160 144 F HN 0.178 nan 8.300 nan 0.000 0.451 145 V N 3.496 123.102 119.914 -0.512 0.000 2.347 145 V HA 0.264 4.379 4.120 -0.008 0.000 0.280 145 V C -1.034 174.769 176.094 -0.485 0.000 1.021 145 V CA -0.961 61.134 62.300 -0.341 0.000 0.847 145 V CB 0.743 32.456 31.823 -0.183 0.000 0.990 145 V HN 0.641 nan 8.190 nan 0.000 0.444 146 W N 4.075 125.430 121.300 0.093 0.000 2.417 146 W HA 0.513 5.168 4.660 -0.008 0.000 0.315 146 W C 0.218 176.771 176.519 0.057 0.000 1.045 146 W CA -0.623 56.779 57.345 0.094 0.000 1.221 146 W CB 0.867 30.423 29.460 0.159 0.000 1.309 146 W HN 0.403 nan 8.180 nan 0.000 0.453 147 N N 4.438 123.262 118.700 0.207 0.000 2.426 147 N HA 0.280 5.016 4.740 -0.008 0.000 0.257 147 N C -0.711 174.777 175.510 -0.038 0.000 1.002 147 N CA -0.386 52.677 53.050 0.021 0.000 0.942 147 N CB 1.432 39.925 38.487 0.011 0.000 1.112 147 N HN 0.189 nan 8.380 nan 0.000 0.499 148 I N 3.041 123.521 120.570 -0.150 0.000 2.331 148 I HA 0.298 4.464 4.170 -0.008 0.000 0.292 148 I C -0.155 175.760 176.117 -0.337 0.000 0.998 148 I CA -0.508 60.718 61.300 -0.123 0.000 1.267 148 I CB -0.364 37.621 38.000 -0.025 0.000 1.386 148 I HN 0.303 nan 8.210 nan 0.000 0.476 149 Y N 3.268 123.471 120.300 -0.161 0.000 2.468 149 Y HA 0.634 5.179 4.550 -0.008 0.000 0.342 149 Y C 0.489 176.386 175.900 -0.004 0.000 1.021 149 Y CA -0.948 57.076 58.100 -0.126 0.000 1.079 149 Y CB 2.036 40.302 38.460 -0.323 0.000 1.226 149 Y HN 0.646 nan 8.280 nan 0.000 0.460 150 A N 2.279 125.223 122.820 0.206 0.000 2.309 150 A HA 0.261 4.577 4.320 -0.008 0.000 0.290 150 A C 0.527 178.229 177.584 0.195 0.000 1.206 150 A CA -0.538 51.590 52.037 0.152 0.000 0.850 150 A CB 0.152 19.214 19.000 0.105 0.000 1.118 150 A HN 0.904 nan 8.150 nan 0.000 0.523 151 N N 1.373 120.173 118.700 0.167 0.000 2.331 151 N HA -0.055 4.680 4.740 -0.008 0.000 0.180 151 N C 0.260 175.827 175.510 0.095 0.000 1.019 151 N CA 1.106 54.242 53.050 0.143 0.000 0.881 151 N CB 0.006 38.563 38.487 0.116 0.000 0.972 151 N HN 0.907 nan 8.380 nan 0.000 0.435 152 N N -0.633 118.116 118.700 0.081 0.000 2.647 152 N HA 0.150 4.885 4.740 -0.008 0.000 0.266 152 N C -1.540 174.009 175.510 0.064 0.000 1.373 152 N CA -0.534 52.554 53.050 0.063 0.000 0.807 152 N CB 1.059 39.574 38.487 0.048 0.000 1.513 152 N HN -0.304 nan 8.380 nan 0.000 0.505 153 D N 0.076 120.512 120.400 0.060 0.000 2.372 153 D HA 0.325 4.961 4.640 -0.008 0.000 0.243 153 D C -0.365 175.974 176.300 0.065 0.000 1.121 153 D CA 0.099 54.138 54.000 0.065 0.000 0.898 153 D CB 1.292 42.126 40.800 0.058 0.000 1.202 153 D HN 0.246 nan 8.370 nan 0.000 0.428 154 V N 2.280 122.244 119.914 0.083 0.000 2.495 154 V HA 0.424 4.540 4.120 -0.008 0.000 0.298 154 V C 0.080 176.241 176.094 0.113 0.000 1.031 154 V CA -0.797 61.562 62.300 0.098 0.000 0.871 154 V CB 2.033 33.927 31.823 0.119 0.000 0.988 154 V HN 0.219 nan 8.190 nan 0.000 0.432 155 V N 4.869 124.839 119.914 0.094 0.000 2.555 155 V HA 0.507 4.622 4.120 -0.008 0.000 0.302 155 V C -0.428 175.710 176.094 0.072 0.000 1.038 155 V CA -0.590 61.755 62.300 0.074 0.000 0.887 155 V CB 2.332 34.186 31.823 0.052 0.000 0.991 155 V HN 0.614 nan 8.190 nan 0.000 0.434 156 V N 7.051 126.994 119.914 0.050 0.000 2.313 156 V HA 0.363 4.478 4.120 -0.008 0.000 0.278 156 V C -2.325 173.777 176.094 0.013 0.000 1.017 156 V CA -1.905 60.411 62.300 0.027 0.000 0.823 156 V CB 1.595 33.407 31.823 -0.018 0.000 1.010 156 V HN 0.749 nan 8.190 nan 0.000 0.443 157 P HA 0.322 nan 4.420 nan 0.000 0.269 157 P C -0.098 177.204 177.300 0.003 0.000 1.209 157 P CA 0.431 63.538 63.100 0.012 0.000 0.776 157 P CB 0.816 32.525 31.700 0.015 0.000 0.876 158 T N 0.000 114.555 114.554 0.002 0.000 3.816 158 T HA 0.000 4.345 4.350 -0.008 0.000 0.228 158 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 158 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 158 T HN 0.000 nan 8.240 nan 0.000 0.658