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 1l6m_1_B DATA FIRST_RESID 4 DATA SEQUENCE TSDLIPAPPL SKVPLQQNFQ DNQFQGKWYV VGLAGNAILR XXXXPQKMYA DATA SEQUENCE TIYELKEDKS YNVTSVLFRK KKcDYWIRTF VPGSQPGEFT LGNIKSYPGL DATA SEQUENCE TSYLVRVVST NYNQHAMVFF KKVSQNREYF KITLYGRTKE LTXELKENFI DATA SEQUENCE RFSKSLGLPE NHIVFPVPID QcID 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.707 174.700 0.012 0.000 1.109 4 T CA 0.000 62.105 62.100 0.009 0.000 1.349 4 T CB 0.000 68.871 68.868 0.005 0.000 0.612 5 S N -0.364 115.340 115.700 0.006 0.000 2.580 5 S HA 0.675 5.145 4.470 0.000 0.000 0.281 5 S C -0.956 173.638 174.600 -0.009 0.000 1.129 5 S CA 0.268 58.473 58.200 0.008 0.000 0.862 5 S CB 0.464 nan 63.200 nan 0.000 1.090 5 S HN 1.295 nan 8.310 nan 0.000 0.451 6 D N 1.456 121.851 120.400 -0.009 0.000 2.787 6 D HA 0.789 5.429 4.640 0.000 0.000 0.246 6 D C -0.852 175.426 176.300 -0.037 0.000 1.150 6 D CA -0.348 53.640 54.000 -0.021 0.000 0.864 6 D CB 1.059 41.857 40.800 -0.005 0.000 1.481 6 D HN 0.836 nan 8.370 nan 0.000 0.509 7 L N 1.096 122.280 121.223 -0.065 0.000 2.422 7 L HA 0.559 4.899 4.340 0.000 0.000 0.264 7 L C -0.167 176.665 176.870 -0.064 0.000 0.984 7 L CA -0.970 53.817 54.840 -0.089 0.000 0.819 7 L CB 2.364 44.323 42.059 -0.166 0.000 1.330 7 L HN 0.505 nan 8.230 nan 0.000 0.410 8 I N 3.299 123.825 120.570 -0.074 0.000 2.710 8 I HA 0.052 4.222 4.170 0.000 0.000 0.286 8 I C -1.859 174.305 176.117 0.079 0.000 1.181 8 I CA -1.048 60.242 61.300 -0.017 0.000 1.430 8 I CB 0.471 38.446 38.000 -0.041 0.000 1.367 8 I HN 0.326 nan 8.210 nan 0.000 0.577 9 P HA 0.092 nan 4.420 nan 0.000 0.269 9 P C -0.868 176.429 177.300 -0.005 0.000 1.215 9 P CA -0.404 62.700 63.100 0.008 0.000 0.780 9 P CB 0.534 32.205 31.700 -0.049 0.000 0.898 10 A N 4.311 127.087 122.820 -0.073 0.000 2.440 10 A HA 0.409 4.729 4.320 0.000 0.000 0.251 10 A C -1.863 175.459 177.584 -0.437 0.000 1.089 10 A CA -1.071 50.724 52.037 -0.403 0.000 0.779 10 A CB -0.996 17.947 19.000 -0.094 0.000 1.022 10 A HN 0.441 nan 8.150 nan 0.000 0.492 11 P HA 0.325 nan 4.420 nan 0.000 0.274 11 P C -2.759 174.362 177.300 -0.297 0.000 1.231 11 P CA -1.270 61.580 63.100 -0.417 0.000 0.790 11 P CB -0.070 31.335 31.700 -0.492 0.000 0.951 12 P HA 0.186 nan 4.420 nan 0.000 0.271 12 P C 1.246 178.418 177.300 -0.213 0.000 1.218 12 P CA -0.190 62.808 63.100 -0.170 0.000 0.780 12 P CB 0.458 32.078 31.700 -0.134 0.000 0.901 13 L N 1.154 122.269 121.223 -0.179 0.000 2.261 13 L HA -0.200 4.140 4.340 0.000 0.000 0.216 13 L C 2.357 179.110 176.870 -0.194 0.000 1.114 13 L CA 1.661 56.370 54.840 -0.217 0.000 0.777 13 L CB -0.723 41.252 42.059 -0.140 0.000 0.910 13 L HN 0.521 nan 8.230 nan 0.000 0.440 14 S N 0.652 116.263 115.700 -0.148 0.000 2.374 14 S HA -0.249 4.221 4.470 0.000 0.000 0.227 14 S C 1.804 176.326 174.600 -0.130 0.000 1.037 14 S CA 1.476 59.605 58.200 -0.119 0.000 1.024 14 S CB -0.099 63.043 63.200 -0.097 0.000 0.861 14 S HN 0.433 nan 8.310 nan 0.000 0.456 15 K N 0.326 120.627 120.400 -0.165 0.000 2.458 15 K HA 0.219 4.540 4.320 0.000 0.000 0.194 15 K C -0.634 175.866 176.600 -0.167 0.000 1.024 15 K CA -0.019 56.175 56.287 -0.156 0.000 1.108 15 K CB 0.545 32.937 32.500 -0.181 0.000 0.846 15 K HN 0.226 nan 8.250 nan 0.000 0.518 16 V N 3.253 123.024 119.914 -0.238 0.000 2.326 16 V HA 0.210 4.330 4.120 0.000 0.000 0.281 16 V C -2.402 173.588 176.094 -0.173 0.000 1.015 16 V CA -2.284 59.863 62.300 -0.255 0.000 0.823 16 V CB 1.089 32.503 31.823 -0.682 0.000 1.009 16 V HN 0.009 nan 8.190 nan 0.000 0.436 17 P HA 0.251 nan 4.420 nan 0.000 0.272 17 P C -0.828 176.401 177.300 -0.118 0.000 1.223 17 P CA -0.332 62.710 63.100 -0.097 0.000 0.784 17 P CB 0.720 32.369 31.700 -0.086 0.000 0.923 18 L N 2.099 123.264 121.223 -0.098 0.000 2.333 18 L HA 0.423 4.763 4.340 0.000 0.000 0.280 18 L C -0.251 176.585 176.870 -0.056 0.000 1.004 18 L CA -0.964 53.816 54.840 -0.099 0.000 0.820 18 L CB 1.499 43.497 42.059 -0.102 0.000 1.247 18 L HN 0.171 nan 8.230 nan 0.000 0.416 19 Q N 3.071 122.845 119.800 -0.044 0.000 2.308 19 Q HA -0.026 4.314 4.340 0.000 0.000 0.313 19 Q C -0.475 175.577 176.000 0.087 0.000 1.075 19 Q CA 1.031 56.854 55.803 0.034 0.000 0.995 19 Q CB 0.311 29.111 28.738 0.102 0.000 1.107 19 Q HN 0.738 nan 8.270 nan 0.000 0.380 20 Q N 3.494 123.342 119.800 0.080 0.000 2.364 20 Q HA 0.030 4.370 4.340 0.000 0.000 0.267 20 Q C -0.249 175.834 176.000 0.138 0.000 0.999 20 Q CA 0.324 56.178 55.803 0.085 0.000 0.886 20 Q CB 0.485 29.260 28.738 0.061 0.000 1.243 20 Q HN 0.872 nan 8.270 nan 0.000 0.415 21 N N 2.612 121.387 118.700 0.125 0.000 2.699 21 N HA -0.270 4.470 4.740 0.000 0.000 0.256 21 N C -1.246 174.384 175.510 0.199 0.000 0.993 21 N CA 0.400 53.528 53.050 0.131 0.000 0.759 21 N CB -1.161 37.377 38.487 0.085 0.000 0.906 21 N HN 0.569 nan 8.380 nan 0.000 0.541 22 F N 0.888 120.909 119.950 0.119 0.000 2.623 22 F HA 0.020 4.547 4.527 0.000 0.000 0.383 22 F C 0.688 176.609 175.800 0.201 0.000 1.077 22 F CA 0.292 58.416 58.000 0.207 0.000 1.268 22 F CB 0.509 39.591 39.000 0.137 0.000 1.053 22 F HN 0.217 nan 8.300 nan 0.000 0.571 23 Q N 6.280 125.711 119.800 -0.615 0.000 2.466 23 Q HA 0.076 4.416 4.340 0.000 0.000 0.242 23 Q C 0.582 176.100 176.000 -0.802 0.000 1.046 23 Q CA -0.354 55.068 55.803 -0.636 0.000 0.841 23 Q CB 1.131 29.428 28.738 -0.735 0.000 1.193 23 Q HN 0.805 nan 8.270 nan 0.000 0.508 24 D N 2.161 122.278 120.400 -0.472 0.000 2.182 24 D HA -0.247 4.393 4.640 0.000 0.000 0.201 24 D C 1.181 177.569 176.300 0.147 0.000 0.986 24 D CA 1.455 55.468 54.000 0.021 0.000 0.847 24 D CB -0.027 40.977 40.800 0.339 0.000 0.942 24 D HN 0.433 nan 8.370 nan 0.000 0.467 25 N N 1.110 119.799 118.700 -0.018 0.000 2.058 25 N HA -0.254 4.486 4.740 0.000 0.000 0.191 25 N C 1.646 177.158 175.510 0.003 0.000 1.037 25 N CA 1.441 54.489 53.050 -0.002 0.000 0.848 25 N CB -0.841 37.611 38.487 -0.059 0.000 1.021 25 N HN 0.310 nan 8.380 nan 0.000 0.422 26 Q N -0.934 118.779 119.800 -0.145 0.000 2.291 26 Q HA -0.023 4.317 4.340 0.000 0.000 0.205 26 Q C 1.321 177.441 176.000 0.200 0.000 0.970 26 Q CA 0.626 56.327 55.803 -0.169 0.000 0.876 26 Q CB -0.186 28.144 28.738 -0.679 0.000 0.935 26 Q HN 0.495 nan 8.270 nan 0.000 0.455 27 F N 1.834 121.933 119.950 0.247 0.000 2.664 27 F HA 0.006 4.533 4.527 0.000 0.000 0.296 27 F C 1.288 177.332 175.800 0.407 0.000 1.125 27 F CA -0.297 58.031 58.000 0.546 0.000 1.444 27 F CB 0.422 39.774 39.000 0.587 0.000 1.114 27 F HN -0.014 nan 8.300 nan 0.000 0.576 28 Q N 0.786 120.780 119.800 0.324 0.000 2.492 28 Q HA 0.482 4.823 4.340 0.000 0.000 0.238 28 Q C 0.385 176.348 176.000 -0.061 0.000 1.045 28 Q CA 0.270 56.230 55.803 0.262 0.000 0.934 28 Q CB 0.957 29.919 28.738 0.374 0.000 1.276 28 Q HN 0.338 nan 8.270 nan 0.000 0.521 29 G N 0.416 109.181 108.800 -0.059 0.000 2.362 29 G HA2 -0.142 3.818 3.960 0.000 0.000 0.517 29 G HA3 -0.142 3.818 3.960 0.000 0.000 0.517 29 G C -1.592 173.115 174.900 -0.322 0.000 1.256 29 G CA -0.372 44.586 45.100 -0.236 0.000 1.027 29 G HN 0.797 nan 8.290 nan 0.000 0.491 30 K N -0.499 119.627 120.400 -0.457 0.000 2.172 30 K HA 0.588 4.908 4.320 0.000 0.000 0.276 30 K C -1.267 174.926 176.600 -0.678 0.000 1.013 30 K CA -0.729 55.283 56.287 -0.457 0.000 0.913 30 K CB 0.839 33.088 32.500 -0.419 0.000 1.055 30 K HN 0.481 nan 8.250 nan 0.000 0.461 31 W N 3.382 124.386 121.300 -0.493 0.000 2.839 31 W HA 0.309 4.969 4.660 0.000 0.000 0.334 31 W C -1.093 175.153 176.519 -0.454 0.000 1.064 31 W CA -0.799 56.246 57.345 -0.499 0.000 1.236 31 W CB 1.104 30.103 29.460 -0.768 0.000 1.405 31 W HN 0.439 nan 8.180 nan 0.000 0.478 32 Y N 1.498 121.887 120.300 0.148 0.000 2.310 32 Y HA 0.430 4.980 4.550 0.000 0.000 0.326 32 Y C 0.444 176.401 175.900 0.095 0.000 1.151 32 Y CA -1.014 57.123 58.100 0.061 0.000 1.195 32 Y CB 0.826 39.319 38.460 0.055 0.000 1.210 32 Y HN -0.007 nan 8.280 nan 0.000 0.483 33 V N 4.779 124.737 119.914 0.074 0.000 2.338 33 V HA 0.020 4.140 4.120 0.000 0.000 0.255 33 V C 0.757 176.828 176.094 -0.040 0.000 1.082 33 V CA -0.175 62.099 62.300 -0.044 0.000 0.951 33 V CB 0.057 31.539 31.823 -0.569 0.000 1.102 33 V HN 0.851 nan 8.190 nan 0.000 0.489 34 V N 2.063 121.991 119.914 0.024 0.000 3.354 34 V HA 0.528 4.649 4.120 0.000 0.000 0.258 34 V C 0.861 176.961 176.094 0.010 0.000 1.159 34 V CA 0.855 63.183 62.300 0.048 0.000 1.125 34 V CB -0.063 31.820 31.823 0.099 0.000 0.774 34 V HN 0.703 nan 8.190 nan 0.000 0.464 35 G N -0.021 108.621 108.800 -0.265 0.000 2.682 35 G HA2 0.656 4.616 3.960 0.000 0.000 0.300 35 G HA3 0.656 4.616 3.960 0.000 0.000 0.300 35 G C -1.903 172.706 174.900 -0.484 0.000 1.391 35 G CA -0.523 44.214 45.100 -0.605 0.000 0.990 35 G HN 0.165 nan 8.290 nan 0.000 0.501 36 L N 1.072 122.170 121.223 -0.209 0.000 2.470 36 L HA 0.788 5.128 4.340 0.000 0.000 0.268 36 L C -0.792 176.159 176.870 0.135 0.000 0.964 36 L CA -0.786 54.071 54.840 0.028 0.000 0.839 36 L CB 1.879 43.943 42.059 0.008 0.000 1.276 36 L HN 0.892 nan 8.230 nan 0.000 0.403 37 A N 2.959 125.895 122.820 0.193 0.000 2.517 37 A HA 0.935 5.255 4.320 0.000 0.000 0.297 37 A C -0.709 176.852 177.584 -0.038 0.000 1.050 37 A CA 0.143 52.214 52.037 0.057 0.000 0.694 37 A CB 2.022 20.998 19.000 -0.040 0.000 1.277 37 A HN 0.905 nan 8.150 nan 0.000 0.400 38 G N 0.521 109.230 108.800 -0.151 0.000 2.451 38 G HA2 0.445 4.405 3.960 0.000 0.000 0.292 38 G HA3 0.445 4.405 3.960 0.000 0.000 0.292 38 G C -0.018 174.572 174.900 -0.516 0.000 1.427 38 G CA 0.060 44.889 45.100 -0.452 0.000 0.792 38 G HN 1.153 nan 8.290 nan 0.000 0.498 39 N N -0.798 117.373 118.700 -0.881 0.000 2.550 39 N HA 0.171 4.911 4.740 0.000 0.000 0.186 39 N C 1.133 176.518 175.510 -0.209 0.000 1.110 39 N CA 1.280 53.973 53.050 -0.594 0.000 0.912 39 N CB 0.334 38.535 38.487 -0.477 0.000 0.968 39 N HN 0.887 nan 8.380 nan 0.000 0.448 40 A N -0.155 122.635 122.820 -0.050 0.000 2.609 40 A HA 0.374 4.694 4.320 0.000 0.000 0.286 40 A C -0.150 177.480 177.584 0.076 0.000 1.138 40 A CA -0.507 51.591 52.037 0.101 0.000 0.960 40 A CB 0.350 19.461 19.000 0.184 0.000 1.208 40 A HN 0.115 nan 8.150 nan 0.000 0.541 41 I N 1.239 121.868 120.570 0.099 0.000 2.353 41 I HA 0.432 4.602 4.170 0.000 0.000 0.293 41 I C -0.656 175.479 176.117 0.030 0.000 0.992 41 I CA -0.463 60.866 61.300 0.049 0.000 1.268 41 I CB 1.111 39.122 38.000 0.019 0.000 1.387 41 I HN 0.118 nan 8.210 nan 0.000 0.478 42 L N 6.163 127.355 121.223 -0.051 0.000 2.385 42 L HA 0.491 4.831 4.340 0.000 0.000 0.273 42 L C 0.622 177.431 176.870 -0.101 0.000 0.990 42 L CA -0.683 54.071 54.840 -0.144 0.000 0.821 42 L CB 1.882 43.863 42.059 -0.130 0.000 1.279 42 L HN 0.496 nan 8.230 nan 0.000 0.412 49 Q N 1.199 121.018 119.800 0.031 0.000 2.388 49 Q HA 0.054 4.394 4.340 0.000 0.000 0.302 49 Q C -0.327 175.725 176.000 0.087 0.000 1.149 49 Q CA 1.038 56.873 55.803 0.054 0.000 1.014 49 Q CB -0.172 28.602 28.738 0.061 0.000 1.072 49 Q HN 0.106 nan 8.270 nan 0.000 0.395 50 K N 3.840 124.297 120.400 0.094 0.000 2.249 50 K HA 0.171 4.491 4.320 0.000 0.000 0.280 50 K C 0.093 176.816 176.600 0.204 0.000 1.033 50 K CA -0.405 55.960 56.287 0.130 0.000 0.946 50 K CB 0.814 33.390 32.500 0.127 0.000 1.005 50 K HN 0.641 nan 8.250 nan 0.000 0.469 51 M N 4.277 123.984 119.600 0.179 0.000 2.251 51 M HA 0.028 4.508 4.480 0.000 0.000 0.343 51 M C -0.987 175.477 176.300 0.273 0.000 1.245 51 M CA 0.400 55.806 55.300 0.176 0.000 1.061 51 M CB 0.194 32.856 32.600 0.103 0.000 1.723 51 M HN 0.618 nan 8.290 nan 0.000 0.449 52 Y N 2.783 123.161 120.300 0.130 0.000 2.665 52 Y HA 0.933 5.483 4.550 0.000 0.000 0.336 52 Y C -1.293 174.703 175.900 0.160 0.000 1.085 52 Y CA -1.256 56.916 58.100 0.120 0.000 1.096 52 Y CB 0.758 39.259 38.460 0.068 0.000 1.301 52 Y HN 0.745 nan 8.280 nan 0.000 0.493 53 A N 0.269 123.226 122.820 0.229 0.000 2.430 53 A HA 0.880 5.200 4.320 0.000 0.000 0.300 53 A C -1.175 176.457 177.584 0.080 0.000 1.124 53 A CA -0.813 51.261 52.037 0.061 0.000 0.766 53 A CB 1.460 20.447 19.000 -0.021 0.000 1.328 53 A HN 0.787 nan 8.150 nan 0.000 0.424 54 T N 1.337 115.869 114.554 -0.037 0.000 2.928 54 T HA 0.525 4.875 4.350 0.000 0.000 0.296 54 T C -0.816 173.825 174.700 -0.098 0.000 1.000 54 T CA 0.000 62.069 62.100 -0.053 0.000 0.989 54 T CB 0.643 69.508 68.868 -0.005 0.000 1.005 54 T HN 0.461 nan 8.240 nan 0.000 0.442 55 I N 2.998 123.480 120.570 -0.147 0.000 2.339 55 I HA 0.388 4.558 4.170 0.000 0.000 0.290 55 I C -0.975 175.035 176.117 -0.178 0.000 0.994 55 I CA -0.929 60.305 61.300 -0.110 0.000 1.191 55 I CB 1.057 39.003 38.000 -0.090 0.000 1.343 55 I HN 0.611 nan 8.210 nan 0.000 0.458 56 Y N 4.273 124.511 120.300 -0.102 0.000 2.504 56 Y HA 0.327 4.877 4.550 0.000 0.000 0.339 56 Y C 0.203 176.196 175.900 0.156 0.000 0.974 56 Y CA -0.573 57.493 58.100 -0.056 0.000 1.232 56 Y CB 0.912 39.216 38.460 -0.259 0.000 1.108 56 Y HN 0.492 nan 8.280 nan 0.000 0.509 57 E N 3.668 124.040 120.200 0.287 0.000 2.046 57 E HA 0.214 4.564 4.350 0.000 0.000 0.279 57 E C -0.889 175.888 176.600 0.296 0.000 0.989 57 E CA -0.273 56.266 56.400 0.232 0.000 0.798 57 E CB 0.563 30.319 29.700 0.093 0.000 1.086 57 E HN 0.568 nan 8.360 nan 0.000 0.399 58 L N 5.157 126.517 121.223 0.229 0.000 2.485 58 L HA 0.138 4.478 4.340 0.000 0.000 0.279 58 L C -0.032 176.825 176.870 -0.022 0.000 1.124 58 L CA 0.177 54.987 54.840 -0.050 0.000 0.888 58 L CB 0.045 42.085 42.059 -0.032 0.000 1.217 58 L HN 0.459 nan 8.230 nan 0.000 0.464 59 K N 3.718 124.099 120.400 -0.032 0.000 2.102 59 K HA 0.124 4.444 4.320 0.000 0.000 0.244 59 K C 0.810 177.407 176.600 -0.006 0.000 1.021 59 K CA -0.677 55.610 56.287 0.001 0.000 0.913 59 K CB 0.906 33.419 32.500 0.022 0.000 1.062 59 K HN 0.514 nan 8.250 nan 0.000 0.485 60 E N 1.181 121.384 120.200 0.005 0.000 2.160 60 E HA -0.208 4.142 4.350 0.000 0.000 0.195 60 E C 0.747 177.353 176.600 0.010 0.000 0.991 60 E CA 1.493 57.896 56.400 0.005 0.000 0.810 60 E CB -0.050 29.655 29.700 0.008 0.000 0.742 60 E HN 0.558 nan 8.360 nan 0.000 0.466 61 D N -0.220 120.191 120.400 0.017 0.000 2.325 61 D HA -0.054 4.586 4.640 0.000 0.000 0.234 61 D C 0.397 176.717 176.300 0.033 0.000 1.122 61 D CA 0.095 54.112 54.000 0.028 0.000 0.850 61 D CB 0.237 41.060 40.800 0.038 0.000 0.921 61 D HN -0.139 nan 8.370 nan 0.000 0.513 62 K N -1.389 119.017 120.400 0.010 0.000 3.547 62 K HA -0.159 4.161 4.320 0.000 0.000 0.309 62 K C 0.134 176.737 176.600 0.005 0.000 1.324 62 K CA 0.586 56.876 56.287 0.005 0.000 0.988 62 K CB -2.263 30.267 32.500 0.050 0.000 1.261 62 K HN 0.313 nan 8.250 nan 0.000 0.444 63 S N -0.687 115.036 115.700 0.039 0.000 2.614 63 S HA 0.483 4.953 4.470 0.000 0.000 0.265 63 S C -0.240 174.379 174.600 0.032 0.000 1.303 63 S CA -0.378 57.893 58.200 0.118 0.000 1.000 63 S CB 0.468 63.756 63.200 0.148 0.000 0.935 63 S HN 0.187 nan 8.310 nan 0.000 0.551 64 Y N 1.471 121.900 120.300 0.214 0.000 2.352 64 Y HA 0.312 4.862 4.550 0.000 0.000 0.339 64 Y C 0.665 176.569 175.900 0.005 0.000 0.992 64 Y CA -0.530 57.648 58.100 0.131 0.000 1.100 64 Y CB 1.110 39.665 38.460 0.158 0.000 1.192 64 Y HN 0.577 nan 8.280 nan 0.000 0.458 65 N N 2.989 121.783 118.700 0.157 0.000 2.419 65 N HA 0.376 5.116 4.740 0.000 0.000 0.264 65 N C -1.724 173.704 175.510 -0.136 0.000 1.031 65 N CA -0.124 52.930 53.050 0.007 0.000 0.951 65 N CB 0.917 39.415 38.487 0.018 0.000 1.101 65 N HN 0.344 nan 8.380 nan 0.000 0.488 66 V N 2.638 122.361 119.914 -0.319 0.000 2.444 66 V HA 0.320 4.441 4.120 0.000 0.000 0.294 66 V C 0.201 176.087 176.094 -0.347 0.000 1.022 66 V CA -0.653 61.309 62.300 -0.563 0.000 0.850 66 V CB 1.396 32.545 31.823 -1.123 0.000 0.992 66 V HN 0.721 nan 8.190 nan 0.000 0.426 67 T N 2.716 117.119 114.554 -0.252 0.000 2.841 67 T HA 0.576 4.927 4.350 0.000 0.000 0.285 67 T C -0.392 174.279 174.700 -0.049 0.000 0.991 67 T CA -0.326 61.714 62.100 -0.101 0.000 0.966 67 T CB 1.607 70.463 68.868 -0.020 0.000 0.962 67 T HN 0.515 nan 8.240 nan 0.000 0.438 68 S N 2.581 118.284 115.700 0.004 0.000 2.525 68 S HA 0.729 5.199 4.470 0.000 0.000 0.290 68 S C -0.585 174.054 174.600 0.065 0.000 1.152 68 S CA -0.634 57.607 58.200 0.067 0.000 1.072 68 S CB 1.270 64.530 63.200 0.101 0.000 1.027 68 S HN 0.726 nan 8.310 nan 0.000 0.500 69 V N 4.857 124.819 119.914 0.081 0.000 2.487 69 V HA 0.613 4.733 4.120 0.000 0.000 0.298 69 V C -0.691 175.417 176.094 0.023 0.000 1.028 69 V CA -0.726 61.543 62.300 -0.052 0.000 0.860 69 V CB 0.960 32.759 31.823 -0.039 0.000 0.991 69 V HN 0.757 nan 8.190 nan 0.000 0.427 70 L N 2.141 123.315 121.223 -0.082 0.000 2.445 70 L HA 0.657 4.997 4.340 0.000 0.000 0.262 70 L C -0.995 175.905 176.870 0.049 0.000 0.974 70 L CA -0.677 54.173 54.840 0.016 0.000 0.822 70 L CB 2.307 44.310 42.059 -0.093 0.000 1.339 70 L HN 0.579 nan 8.230 nan 0.000 0.409 71 F N 2.236 122.149 119.950 -0.061 0.000 2.413 71 F HA 0.747 5.274 4.527 0.000 0.000 0.359 71 F C 0.225 175.995 175.800 -0.050 0.000 1.122 71 F CA -0.267 57.697 58.000 -0.059 0.000 1.160 71 F CB 0.467 39.453 39.000 -0.023 0.000 1.146 71 F HN 0.843 nan 8.300 nan 0.000 0.514 72 R N 3.666 124.028 120.500 -0.231 0.000 2.564 72 R HA 0.609 4.949 4.340 0.000 0.000 0.284 72 R C 0.233 176.350 176.300 -0.306 0.000 1.031 72 R CA -0.400 55.508 56.100 -0.321 0.000 0.904 72 R CB 0.563 30.759 30.300 -0.173 0.000 1.199 72 R HN 1.152 nan 8.270 nan 0.000 0.443 73 K N 0.126 120.323 120.400 -0.337 0.000 3.689 73 K HA 0.231 4.551 4.320 0.000 0.000 0.276 73 K C 1.138 177.642 176.600 -0.160 0.000 0.932 73 K CA 2.316 58.474 56.287 -0.216 0.000 0.758 73 K CB -3.038 29.391 32.500 -0.119 0.000 1.500 73 K HN 2.871 nan 8.250 nan 0.000 0.448 74 K N -1.298 118.938 120.400 -0.273 0.000 3.020 74 K HA -0.238 4.082 4.320 0.000 0.000 0.266 74 K C 0.307 177.129 176.600 0.369 0.000 1.067 74 K CA 2.591 58.921 56.287 0.071 0.000 0.780 74 K CB -2.136 30.418 32.500 0.090 0.000 1.220 74 K HN 1.423 nan 8.250 nan 0.000 0.483 75 K N -2.168 118.410 120.400 0.296 0.000 2.439 75 K HA 0.699 5.019 4.320 0.000 0.000 0.260 75 K C -0.810 175.982 176.600 0.321 0.000 1.032 75 K CA -0.400 56.056 56.287 0.281 0.000 0.882 75 K CB 2.337 34.905 32.500 0.114 0.000 1.420 75 K HN 0.258 nan 8.250 nan 0.000 0.455 76 c N 1.904 120.579 118.600 0.125 0.000 2.264 76 c HA 0.367 4.937 4.570 0.000 0.000 0.324 76 c C -0.728 173.233 174.090 -0.215 0.000 1.267 76 c CA -0.862 55.424 56.329 -0.072 0.000 1.618 76 c CB -0.294 42.117 42.510 -0.165 0.000 2.278 76 c HN 0.536 nan 8.230 nan 0.000 0.499 77 D N 1.878 122.128 120.400 -0.249 0.000 2.193 77 D HA 0.368 5.008 4.640 0.000 0.000 0.244 77 D C -0.836 175.259 176.300 -0.342 0.000 1.064 77 D CA 0.004 53.891 54.000 -0.189 0.000 0.845 77 D CB 1.068 41.811 40.800 -0.095 0.000 1.148 77 D HN 0.466 nan 8.370 nan 0.000 0.464 78 Y N 0.006 120.310 120.300 0.006 0.000 2.335 78 Y HA 0.470 5.020 4.550 0.000 0.000 0.338 78 Y C 0.491 176.383 175.900 -0.013 0.000 0.977 78 Y CA -0.627 57.472 58.100 -0.003 0.000 1.114 78 Y CB 0.962 39.420 38.460 -0.004 0.000 1.182 78 Y HN 0.460 nan 8.280 nan 0.000 0.463 79 W N 3.553 124.915 121.300 0.103 0.000 2.411 79 W HA 0.830 5.490 4.660 0.000 0.000 0.317 79 W C -1.093 175.452 176.519 0.043 0.000 1.030 79 W CA -1.320 56.059 57.345 0.057 0.000 1.239 79 W CB -0.127 29.340 29.460 0.013 0.000 1.304 79 W HN 0.882 nan 8.180 nan 0.000 0.437 80 I N 2.029 122.625 120.570 0.043 0.000 2.676 80 I HA 0.973 5.143 4.170 0.000 0.000 0.309 80 I C -0.027 176.105 176.117 0.025 0.000 0.990 80 I CA -2.122 59.181 61.300 0.005 0.000 1.168 80 I CB 1.645 39.648 38.000 0.005 0.000 1.343 80 I HN 0.740 nan 8.210 nan 0.000 0.482 81 R N 1.411 121.900 120.500 -0.018 0.000 2.765 81 R HA 0.614 4.954 4.340 0.000 0.000 0.277 81 R C -1.263 175.028 176.300 -0.015 0.000 1.028 81 R CA -0.723 55.400 56.100 0.038 0.000 0.860 81 R CB 1.500 31.815 30.300 0.026 0.000 1.270 81 R HN 0.792 nan 8.270 nan 0.000 0.484 82 T N 1.581 116.204 114.554 0.115 0.000 2.807 82 T HA 0.527 4.877 4.350 0.000 0.000 0.279 82 T C -0.941 174.013 174.700 0.423 0.000 0.993 82 T CA -0.401 61.795 62.100 0.160 0.000 0.970 82 T CB 0.549 69.514 68.868 0.161 0.000 0.950 82 T HN 0.230 nan 8.240 nan 0.000 0.441 83 F N 2.437 122.501 119.950 0.191 0.000 2.411 83 F HA 0.482 5.009 4.527 0.000 0.000 0.352 83 F C 0.125 176.157 175.800 0.387 0.000 1.123 83 F CA -1.121 57.053 58.000 0.288 0.000 1.044 83 F CB 1.424 40.577 39.000 0.255 0.000 1.135 83 F HN 0.130 nan 8.300 nan 0.000 0.461 84 V N 5.276 125.508 119.914 0.530 0.000 2.427 84 V HA 0.248 4.368 4.120 0.000 0.000 0.286 84 V C -2.160 174.172 176.094 0.396 0.000 1.034 84 V CA -2.296 60.243 62.300 0.399 0.000 0.893 84 V CB 1.523 33.492 31.823 0.243 0.000 0.982 84 V HN 0.509 nan 8.190 nan 0.000 0.452 85 P HA 0.133 nan 4.420 nan 0.000 0.264 85 P C 0.346 177.601 177.300 -0.075 0.000 1.193 85 P CA 0.610 63.733 63.100 0.037 0.000 0.763 85 P CB 0.556 32.319 31.700 0.106 0.000 0.810 86 G N 1.387 110.035 108.800 -0.254 0.000 2.641 86 G HA2 0.212 4.172 3.960 0.000 0.000 0.239 86 G HA3 0.212 4.172 3.960 0.000 0.000 0.239 86 G C 1.083 175.902 174.900 -0.134 0.000 1.402 86 G CA -0.205 44.799 45.100 -0.160 0.000 1.046 86 G HN 0.394 nan 8.290 nan 0.000 0.565 87 S N -0.577 115.058 115.700 -0.107 0.000 2.359 87 S HA -0.099 4.372 4.470 0.000 0.000 0.223 87 S C 0.925 175.474 174.600 -0.086 0.000 1.039 87 S CA 1.229 59.383 58.200 -0.077 0.000 1.042 87 S CB -0.347 62.815 63.200 -0.064 0.000 0.915 87 S HN 0.578 nan 8.310 nan 0.000 0.439 88 Q N 1.343 121.068 119.800 -0.125 0.000 2.306 88 Q HA 0.505 4.845 4.340 0.000 0.000 0.265 88 Q C -2.973 172.927 176.000 -0.166 0.000 1.022 88 Q CA -2.593 53.144 55.803 -0.110 0.000 0.853 88 Q CB 1.009 29.693 28.738 -0.091 0.000 1.327 88 Q HN 0.056 nan 8.270 nan 0.000 0.449 89 P HA -0.032 nan 4.420 nan 0.000 0.264 89 P C 0.443 177.637 177.300 -0.176 0.000 1.183 89 P CA 1.234 64.343 63.100 0.014 0.000 0.763 89 P CB 0.426 32.247 31.700 0.202 0.000 0.807 90 G N 1.546 109.976 108.800 -0.617 0.000 2.176 90 G HA2 -0.195 3.765 3.960 0.000 0.000 0.232 90 G HA3 -0.195 3.765 3.960 0.000 0.000 0.232 90 G C -0.134 174.280 174.900 -0.810 0.000 0.986 90 G CA -0.330 44.129 45.100 -1.068 0.000 0.643 90 G HN 0.553 nan 8.290 nan 0.000 0.522 91 E N -0.678 118.945 120.200 -0.962 0.000 2.212 91 E HA 0.740 5.090 4.350 0.000 0.000 0.268 91 E C -0.878 174.913 176.600 -1.347 0.000 0.902 91 E CA -0.753 55.186 56.400 -0.769 0.000 0.779 91 E CB 1.436 30.887 29.700 -0.416 0.000 1.172 91 E HN 0.162 nan 8.360 nan 0.000 0.409 92 F N -0.134 119.741 119.950 -0.124 0.000 2.629 92 F HA 0.487 5.014 4.527 0.000 0.000 0.316 92 F C 0.303 176.063 175.800 -0.067 0.000 1.081 92 F CA -0.778 57.194 58.000 -0.047 0.000 0.954 92 F CB 2.072 41.072 39.000 0.000 0.000 1.337 92 F HN 0.349 nan 8.300 nan 0.000 0.474 93 T N -0.914 113.741 114.554 0.169 0.000 2.916 93 T HA 0.693 5.043 4.350 0.000 0.000 0.292 93 T C -1.499 173.302 174.700 0.168 0.000 1.064 93 T CA -0.845 61.341 62.100 0.142 0.000 1.011 93 T CB 1.733 70.667 68.868 0.109 0.000 1.152 93 T HN 0.505 nan 8.240 nan 0.000 0.510 94 L N 2.220 123.510 121.223 0.111 0.000 2.290 94 L HA 0.630 4.970 4.340 0.000 0.000 0.284 94 L C 0.834 177.767 176.870 0.105 0.000 1.078 94 L CA 0.142 54.990 54.840 0.014 0.000 0.815 94 L CB 0.266 42.110 42.059 -0.359 0.000 1.162 94 L HN 1.041 nan 8.230 nan 0.000 0.435 95 G N 2.970 111.878 108.800 0.181 0.000 2.406 95 G HA2 0.198 4.158 3.960 0.000 0.000 0.251 95 G HA3 0.198 4.158 3.960 0.000 0.000 0.251 95 G C 0.458 175.468 174.900 0.184 0.000 1.271 95 G CA 0.093 45.298 45.100 0.174 0.000 0.859 95 G HN 0.955 nan 8.290 nan 0.000 0.540 96 N N -0.150 118.646 118.700 0.160 0.000 2.800 96 N HA -0.233 4.507 4.740 0.000 0.000 0.250 96 N C 1.542 177.208 175.510 0.261 0.000 1.078 96 N CA 0.755 53.911 53.050 0.176 0.000 0.804 96 N CB -0.999 37.585 38.487 0.163 0.000 1.135 96 N HN 0.605 nan 8.380 nan 0.000 0.565 97 I N 0.613 121.313 120.570 0.218 0.000 2.227 97 I HA -0.400 3.770 4.170 0.000 0.000 0.250 97 I C 1.859 178.134 176.117 0.263 0.000 1.087 97 I CA 1.600 63.031 61.300 0.219 0.000 1.352 97 I CB -0.025 38.039 38.000 0.107 0.000 1.043 97 I HN 0.223 nan 8.210 nan 0.000 0.425 98 K N 0.451 120.951 120.400 0.166 0.000 2.360 98 K HA -0.093 4.227 4.320 0.000 0.000 0.201 98 K C 1.877 178.529 176.600 0.086 0.000 1.046 98 K CA 1.365 57.720 56.287 0.114 0.000 0.945 98 K CB -0.235 32.310 32.500 0.075 0.000 0.750 98 K HN 0.569 nan 8.250 nan 0.000 0.464 99 S N -0.609 115.133 115.700 0.070 0.000 2.634 99 S HA 0.053 4.523 4.470 0.000 0.000 0.221 99 S C -0.079 174.353 174.600 -0.281 0.000 0.952 99 S CA -0.578 57.560 58.200 -0.103 0.000 0.930 99 S CB -0.153 62.938 63.200 -0.180 0.000 0.780 99 S HN 0.056 nan 8.310 nan 0.000 0.498 100 Y N 2.312 122.614 120.300 0.003 0.000 2.356 100 Y HA 0.538 5.088 4.550 0.000 0.000 0.334 100 Y C -2.647 173.260 175.900 0.011 0.000 0.958 100 Y CA -2.895 55.205 58.100 -0.001 0.000 1.196 100 Y CB 0.804 39.257 38.460 -0.012 0.000 1.137 100 Y HN 0.139 nan 8.280 nan 0.000 0.485 101 P HA 0.136 nan 4.420 nan 0.000 0.268 101 P C 0.934 178.288 177.300 0.090 0.000 1.204 101 P CA 0.900 64.043 63.100 0.071 0.000 0.768 101 P CB 0.822 32.543 31.700 0.034 0.000 0.842 102 G N 1.655 110.503 108.800 0.080 0.000 2.220 102 G HA2 -0.279 3.682 3.960 0.000 0.000 0.269 102 G HA3 -0.279 3.682 3.960 0.000 0.000 0.269 102 G C -0.138 174.822 174.900 0.101 0.000 0.977 102 G CA 0.018 45.167 45.100 0.081 0.000 0.634 102 G HN 0.593 nan 8.290 nan 0.000 0.539 103 L N 2.570 123.867 121.223 0.122 0.000 2.268 103 L HA 0.653 4.993 4.340 0.000 0.000 0.289 103 L C 1.694 178.638 176.870 0.124 0.000 1.064 103 L CA 0.967 55.886 54.840 0.132 0.000 0.824 103 L CB 1.033 43.177 42.059 0.141 0.000 1.202 103 L HN 0.316 nan 8.230 nan 0.000 0.433 104 T N -0.723 113.901 114.554 0.116 0.000 3.039 104 T HA 0.257 4.607 4.350 0.000 0.000 0.250 104 T C 0.711 175.474 174.700 0.105 0.000 1.052 104 T CA 0.189 62.349 62.100 0.100 0.000 1.125 104 T CB 0.042 68.958 68.868 0.081 0.000 0.908 104 T HN 0.471 nan 8.240 nan 0.000 0.473 105 S N 0.096 115.869 115.700 0.122 0.000 2.549 105 S HA 0.688 5.158 4.470 0.000 0.000 0.280 105 S C -2.049 172.660 174.600 0.182 0.000 1.109 105 S CA -0.754 57.519 58.200 0.121 0.000 0.905 105 S CB 2.104 65.349 63.200 0.075 0.000 1.081 105 S HN 0.432 nan 8.310 nan 0.000 0.477 106 Y N 1.935 122.239 120.300 0.006 0.000 2.399 106 Y HA 0.661 5.211 4.550 0.000 0.000 0.327 106 Y C -1.954 173.926 175.900 -0.034 0.000 1.111 106 Y CA -0.819 57.272 58.100 -0.015 0.000 1.047 106 Y CB 1.033 39.466 38.460 -0.045 0.000 1.259 106 Y HN 0.630 nan 8.280 nan 0.000 0.434 107 L N 6.122 127.151 121.223 -0.323 0.000 2.422 107 L HA 0.907 5.247 4.340 0.000 0.000 0.264 107 L C -1.907 174.778 176.870 -0.309 0.000 0.984 107 L CA -0.774 53.959 54.840 -0.178 0.000 0.819 107 L CB 2.268 44.266 42.059 -0.100 0.000 1.330 107 L HN 0.401 nan 8.230 nan 0.000 0.410 108 V N 4.039 123.819 119.914 -0.222 0.000 2.709 108 V HA 0.708 4.828 4.120 0.000 0.000 0.308 108 V C -0.819 175.154 176.094 -0.202 0.000 1.062 108 V CA -0.670 61.414 62.300 -0.359 0.000 0.901 108 V CB 1.990 33.596 31.823 -0.361 0.000 1.003 108 V HN 0.783 nan 8.190 nan 0.000 0.425 109 R N 3.169 123.533 120.500 -0.227 0.000 2.502 109 R HA 0.613 4.953 4.340 0.000 0.000 0.298 109 R C -1.664 174.517 176.300 -0.199 0.000 1.018 109 R CA -0.381 55.627 56.100 -0.154 0.000 0.899 109 R CB 1.891 32.175 30.300 -0.027 0.000 1.181 109 R HN 0.506 nan 8.270 nan 0.000 0.444 110 V N 6.338 126.084 119.914 -0.281 0.000 2.397 110 V HA 0.021 4.141 4.120 0.000 0.000 0.262 110 V C 1.208 177.180 176.094 -0.203 0.000 1.047 110 V CA -0.000 62.110 62.300 -0.316 0.000 1.003 110 V CB 1.017 32.512 31.823 -0.546 0.000 1.037 110 V HN 0.764 nan 8.190 nan 0.000 0.480 111 V N 3.831 123.652 119.914 -0.154 0.000 2.283 111 V HA -0.001 4.120 4.120 0.000 0.000 0.243 111 V C 1.006 177.007 176.094 -0.154 0.000 1.039 111 V CA 1.804 64.013 62.300 -0.151 0.000 1.016 111 V CB 0.302 32.021 31.823 -0.174 0.000 0.650 111 V HN 0.835 nan 8.190 nan 0.000 0.449 112 S N -1.783 113.829 115.700 -0.146 0.000 2.548 112 S HA 0.553 5.024 4.470 0.000 0.000 0.278 112 S C -0.885 173.677 174.600 -0.063 0.000 1.150 112 S CA 0.005 58.144 58.200 -0.102 0.000 0.907 112 S CB 2.021 65.144 63.200 -0.128 0.000 1.108 112 S HN 0.376 nan 8.310 nan 0.000 0.459 113 T N 1.981 116.481 114.554 -0.090 0.000 2.957 113 T HA 0.424 4.774 4.350 0.000 0.000 0.336 113 T C -0.410 174.118 174.700 -0.288 0.000 1.462 113 T CA -0.356 61.652 62.100 -0.153 0.000 1.073 113 T CB 0.884 69.623 68.868 -0.215 0.000 1.319 113 T HN 0.831 nan 8.240 nan 0.000 0.485 114 N N 2.115 120.639 118.700 -0.294 0.000 2.214 114 N HA 0.142 4.882 4.740 0.000 0.000 0.214 114 N C 0.326 175.875 175.510 0.065 0.000 1.132 114 N CA -0.413 52.548 53.050 -0.148 0.000 0.856 114 N CB 0.127 38.502 38.487 -0.187 0.000 1.020 114 N HN 0.671 nan 8.380 nan 0.000 0.509 115 Y N 0.593 121.024 120.300 0.217 0.000 3.062 115 Y HA -0.422 4.128 4.550 0.000 0.000 0.481 115 Y C 1.293 177.256 175.900 0.106 0.000 1.129 115 Y CA 1.885 60.153 58.100 0.280 0.000 2.748 115 Y CB -1.805 36.746 38.460 0.150 0.000 0.834 115 Y HN 0.635 nan 8.280 nan 0.000 0.534 116 N N -1.271 117.521 118.700 0.153 0.000 2.236 116 N HA 0.092 4.832 4.740 0.000 0.000 0.196 116 N C 1.321 176.827 175.510 -0.006 0.000 1.114 116 N CA 0.511 53.571 53.050 0.016 0.000 0.859 116 N CB 0.307 38.806 38.487 0.020 0.000 0.982 116 N HN 0.442 nan 8.380 nan 0.000 0.493 117 Q N -0.268 119.553 119.800 0.034 0.000 2.546 117 Q HA 0.109 4.449 4.340 0.000 0.000 0.203 117 Q C -0.380 175.807 176.000 0.312 0.000 0.740 117 Q CA 0.757 56.616 55.803 0.092 0.000 0.879 117 Q CB 0.708 29.483 28.738 0.061 0.000 1.265 117 Q HN 0.622 nan 8.270 nan 0.000 0.585 118 H N -1.595 117.697 119.070 0.371 0.000 2.946 118 H HA 0.848 5.404 4.556 0.000 0.000 0.365 118 H C -1.402 173.978 175.328 0.088 0.000 1.197 118 H CA -0.886 55.340 56.048 0.297 0.000 1.131 118 H CB 1.766 31.618 29.762 0.150 0.000 1.849 118 H HN 0.174 nan 8.280 nan 0.000 0.555 119 A N 1.594 124.433 122.820 0.031 0.000 2.589 119 A HA 0.574 4.894 4.320 0.000 0.000 0.296 119 A C -1.368 176.151 177.584 -0.110 0.000 1.062 119 A CA -0.885 51.089 52.037 -0.105 0.000 0.686 119 A CB 1.498 20.266 19.000 -0.386 0.000 1.282 119 A HN 0.661 nan 8.150 nan 0.000 0.404 120 M N 2.180 121.732 119.600 -0.080 0.000 2.243 120 M HA 0.525 5.005 4.480 0.000 0.000 0.324 120 M C -1.305 174.937 176.300 -0.096 0.000 1.031 120 M CA -0.649 54.607 55.300 -0.073 0.000 0.949 120 M CB 1.854 34.436 32.600 -0.029 0.000 1.615 120 M HN 0.458 nan 8.290 nan 0.000 0.430 121 V N 3.818 123.677 119.914 -0.091 0.000 2.588 121 V HA 0.481 4.601 4.120 0.000 0.000 0.304 121 V C -1.063 175.046 176.094 0.026 0.000 1.042 121 V CA -0.799 61.432 62.300 -0.115 0.000 0.877 121 V CB 2.090 33.794 31.823 -0.197 0.000 0.996 121 V HN 0.714 nan 8.190 nan 0.000 0.425 122 F N 4.850 124.651 119.950 -0.249 0.000 2.421 122 F HA 0.800 5.327 4.527 0.000 0.000 0.337 122 F C -1.082 174.461 175.800 -0.428 0.000 1.105 122 F CA -0.603 57.330 58.000 -0.112 0.000 1.049 122 F CB 1.075 40.062 39.000 -0.021 0.000 1.139 122 F HN 0.367 nan 8.300 nan 0.000 0.479 123 F N 5.055 124.584 119.950 -0.702 0.000 2.547 123 F HA 0.478 5.005 4.527 0.000 0.000 0.316 123 F C -0.518 174.745 175.800 -0.895 0.000 1.121 123 F CA -0.889 56.722 58.000 -0.649 0.000 0.911 123 F CB 2.056 40.838 39.000 -0.363 0.000 1.179 123 F HN 0.327 nan 8.300 nan 0.000 0.443 124 K N 3.974 124.037 120.400 -0.561 0.000 2.482 124 K HA 0.589 4.909 4.320 0.000 0.000 0.251 124 K C -1.568 174.847 176.600 -0.307 0.000 0.936 124 K CA -0.777 55.300 56.287 -0.351 0.000 0.791 124 K CB 2.229 34.620 32.500 -0.182 0.000 1.213 124 K HN 0.812 nan 8.250 nan 0.000 0.428 125 K N 0.642 120.970 120.400 -0.119 0.000 2.536 125 K HA 0.495 4.815 4.320 0.000 0.000 0.269 125 K C -1.620 175.057 176.600 0.128 0.000 0.965 125 K CA -0.976 55.287 56.287 -0.039 0.000 0.860 125 K CB 2.108 34.589 32.500 -0.033 0.000 1.423 125 K HN 0.171 nan 8.250 nan 0.000 0.438 126 V N 2.080 122.078 119.914 0.139 0.000 2.407 126 V HA 0.483 4.603 4.120 0.000 0.000 0.291 126 V C -1.029 175.173 176.094 0.180 0.000 1.018 126 V CA -0.497 61.897 62.300 0.157 0.000 0.842 126 V CB 1.212 33.093 31.823 0.095 0.000 0.996 126 V HN 0.918 nan 8.190 nan 0.000 0.426 127 S N 3.959 119.806 115.700 0.244 0.000 2.571 127 S HA 0.564 5.034 4.470 0.000 0.000 0.284 127 S C -0.464 174.254 174.600 0.197 0.000 1.128 127 S CA -0.803 57.511 58.200 0.189 0.000 0.970 127 S CB 1.965 65.246 63.200 0.135 0.000 1.039 127 S HN 0.772 nan 8.310 nan 0.000 0.485 128 Q N 1.671 121.548 119.800 0.128 0.000 2.451 128 Q HA -0.273 4.067 4.340 0.000 0.000 0.305 128 Q C -0.066 175.990 176.000 0.094 0.000 1.345 128 Q CA 0.999 56.863 55.803 0.102 0.000 0.854 128 Q CB -2.999 25.804 28.738 0.109 0.000 1.162 128 Q HN 1.116 nan 8.270 nan 0.000 0.440 129 N N -0.726 118.024 118.700 0.083 0.000 2.661 129 N HA -0.251 4.489 4.740 0.000 0.000 0.249 129 N C -0.518 175.013 175.510 0.036 0.000 1.142 129 N CA 1.450 54.533 53.050 0.056 0.000 0.727 129 N CB -0.358 38.151 38.487 0.036 0.000 1.099 129 N HN 0.473 nan 8.380 nan 0.000 0.558 130 R N 0.926 121.467 120.500 0.067 0.000 2.460 130 R HA 0.284 4.624 4.340 0.000 0.000 0.303 130 R C -0.283 175.941 176.300 -0.125 0.000 0.968 130 R CA -0.559 55.499 56.100 -0.070 0.000 0.889 130 R CB 1.355 31.595 30.300 -0.101 0.000 1.123 130 R HN 0.191 nan 8.270 nan 0.000 0.455 131 E N 3.235 123.297 120.200 -0.229 0.000 2.044 131 E HA 0.132 4.482 4.350 0.000 0.000 0.282 131 E C -1.193 175.280 176.600 -0.212 0.000 1.031 131 E CA -0.313 56.016 56.400 -0.118 0.000 0.824 131 E CB 0.463 30.134 29.700 -0.048 0.000 1.076 131 E HN 0.370 nan 8.360 nan 0.000 0.395 132 Y N 3.794 124.124 120.300 0.049 0.000 2.419 132 Y HA 0.490 5.040 4.550 0.000 0.000 0.328 132 Y C -0.173 175.771 175.900 0.074 0.000 1.162 132 Y CA -0.808 57.309 58.100 0.027 0.000 1.174 132 Y CB 1.090 39.530 38.460 -0.033 0.000 1.228 132 Y HN 0.418 nan 8.280 nan 0.000 0.473 133 F N -0.019 119.945 119.950 0.023 0.000 2.654 133 F HA 0.828 5.355 4.527 0.000 0.000 0.308 133 F C -1.648 174.099 175.800 -0.088 0.000 1.108 133 F CA -1.473 56.443 58.000 -0.139 0.000 0.957 133 F CB 1.798 40.703 39.000 -0.158 0.000 1.309 133 F HN 0.459 nan 8.300 nan 0.000 0.446 134 K N 2.615 122.951 120.400 -0.106 0.000 2.556 134 K HA 0.782 5.102 4.320 0.000 0.000 0.274 134 K C -2.358 174.362 176.600 0.200 0.000 0.966 134 K CA -0.968 55.280 56.287 -0.065 0.000 0.865 134 K CB 2.500 34.944 32.500 -0.094 0.000 1.444 134 K HN 0.627 nan 8.250 nan 0.000 0.433 135 I N 1.835 122.568 120.570 0.273 0.000 2.545 135 I HA 0.389 4.559 4.170 0.000 0.000 0.292 135 I C -0.408 175.954 176.117 0.409 0.000 1.040 135 I CA -0.359 61.206 61.300 0.441 0.000 1.068 135 I CB 1.704 40.016 38.000 0.520 0.000 1.251 135 I HN 0.960 nan 8.210 nan 0.000 0.424 136 T N 4.137 118.856 114.554 0.276 0.000 2.887 136 T HA 0.642 4.992 4.350 0.000 0.000 0.288 136 T C -0.726 173.803 174.700 -0.285 0.000 1.021 136 T CA -0.759 61.315 62.100 -0.043 0.000 1.000 136 T CB 2.095 70.823 68.868 -0.233 0.000 1.034 136 T HN 0.453 nan 8.240 nan 0.000 0.467 137 L N 3.660 124.542 121.223 -0.568 0.000 2.276 137 L HA 0.454 4.794 4.340 0.000 0.000 0.286 137 L C -1.391 175.336 176.870 -0.239 0.000 1.024 137 L CA -0.904 53.593 54.840 -0.571 0.000 0.826 137 L CB 0.351 41.774 42.059 -1.060 0.000 1.211 137 L HN 0.758 nan 8.230 nan 0.000 0.422 138 Y N 2.685 122.891 120.300 -0.158 0.000 2.320 138 Y HA 0.584 5.134 4.550 0.000 0.000 0.334 138 Y C 0.812 176.794 175.900 0.137 0.000 1.055 138 Y CA -1.150 56.895 58.100 -0.093 0.000 1.143 138 Y CB 1.999 40.159 38.460 -0.499 0.000 1.193 138 Y HN 0.535 nan 8.280 nan 0.000 0.477 139 G N 2.182 111.290 108.800 0.512 0.000 2.452 139 G HA2 0.432 4.392 3.960 0.000 0.000 0.324 139 G HA3 0.432 4.392 3.960 0.000 0.000 0.324 139 G C 0.337 175.588 174.900 0.584 0.000 1.214 139 G CA -0.752 44.655 45.100 0.511 0.000 0.947 139 G HN 0.574 nan 8.290 nan 0.000 0.478 140 R N -0.281 120.459 120.500 0.399 0.000 2.148 140 R HA 0.056 4.397 4.340 0.000 0.000 0.227 140 R C 1.724 178.175 176.300 0.253 0.000 1.103 140 R CA 1.491 57.621 56.100 0.050 0.000 0.983 140 R CB -0.078 30.150 30.300 -0.121 0.000 0.874 140 R HN 0.689 nan 8.270 nan 0.000 0.451 141 T N -3.661 111.064 114.554 0.285 0.000 2.930 141 T HA 0.317 4.667 4.350 0.000 0.000 0.290 141 T C 0.420 175.110 174.700 -0.017 0.000 1.052 141 T CA -0.960 61.245 62.100 0.174 0.000 1.017 141 T CB 1.829 70.731 68.868 0.056 0.000 1.137 141 T HN -0.054 nan 8.240 nan 0.000 0.511 142 K N 0.461 120.575 120.400 -0.476 0.000 2.574 142 K HA 0.088 4.408 4.320 0.000 0.000 0.193 142 K C 0.441 176.951 176.600 -0.150 0.000 1.035 142 K CA 0.754 56.754 56.287 -0.478 0.000 0.982 142 K CB 0.033 32.188 32.500 -0.576 0.000 0.795 142 K HN 0.576 nan 8.250 nan 0.000 0.491 143 E N -0.706 119.455 120.200 -0.066 0.000 2.408 143 E HA 0.639 4.989 4.350 0.000 0.000 0.275 143 E C -0.917 175.700 176.600 0.027 0.000 0.935 143 E CA -0.587 55.804 56.400 -0.016 0.000 0.775 143 E CB 1.994 31.677 29.700 -0.029 0.000 1.277 143 E HN -0.042 nan 8.360 nan 0.000 0.455 144 L N -1.229 120.012 121.223 0.030 0.000 2.866 144 L HA 0.746 5.086 4.340 0.000 0.000 0.262 144 L C 0.584 177.459 176.870 0.008 0.000 0.986 144 L CA -0.449 54.416 54.840 0.042 0.000 0.925 144 L CB 0.227 42.337 42.059 0.086 0.000 1.484 144 L HN 0.846 nan 8.230 nan 0.000 0.414 148 L N 1.222 122.449 121.223 0.006 0.000 2.013 148 L HA -0.141 4.199 4.340 0.000 0.000 0.212 148 L C 3.337 180.284 176.870 0.128 0.000 1.073 148 L CA 3.181 58.034 54.840 0.021 0.000 0.753 148 L CB -0.622 41.422 42.059 -0.025 0.000 0.890 148 L HN 0.638 nan 8.230 nan 0.000 0.432 149 K N -0.401 120.055 120.400 0.093 0.000 2.360 149 K HA -0.218 4.102 4.320 0.000 0.000 0.201 149 K C 1.836 178.585 176.600 0.247 0.000 1.046 149 K CA 1.922 58.294 56.287 0.142 0.000 0.940 149 K CB -0.450 31.827 32.500 -0.371 0.000 0.748 149 K HN 0.330 nan 8.250 nan 0.000 0.465 150 E N -0.165 120.119 120.200 0.140 0.000 2.201 150 E HA 0.000 4.350 4.350 0.000 0.000 0.193 150 E C 1.952 178.637 176.600 0.143 0.000 0.957 150 E CA 0.547 57.019 56.400 0.120 0.000 0.858 150 E CB 0.104 29.833 29.700 0.047 0.000 0.816 150 E HN 0.589 nan 8.360 nan 0.000 0.475 151 N N -0.164 118.621 118.700 0.142 0.000 2.354 151 N HA -0.125 4.615 4.740 0.000 0.000 0.179 151 N C 1.602 177.243 175.510 0.218 0.000 1.021 151 N CA 0.579 53.708 53.050 0.130 0.000 0.887 151 N CB -0.186 38.344 38.487 0.071 0.000 0.974 151 N HN 0.192 nan 8.380 nan 0.000 0.437 152 F N 1.053 121.096 119.950 0.154 0.000 2.146 152 F HA 0.065 4.592 4.527 0.000 0.000 0.298 152 F C 2.147 178.093 175.800 0.244 0.000 1.096 152 F CA 0.796 58.925 58.000 0.215 0.000 1.275 152 F CB -0.074 39.072 39.000 0.244 0.000 1.008 152 F HN -0.058 nan 8.300 nan 0.000 0.480 153 I N 1.217 121.922 120.570 0.224 0.000 2.099 153 I HA -0.371 3.799 4.170 0.000 0.000 0.239 153 I C 2.639 178.762 176.117 0.010 0.000 1.066 153 I CA 2.060 63.424 61.300 0.108 0.000 1.324 153 I CB -0.578 37.551 38.000 0.216 0.000 1.037 153 I HN 0.169 nan 8.210 nan 0.000 0.401 154 R N 0.543 121.081 120.500 0.063 0.000 2.241 154 R HA -0.210 4.130 4.340 0.000 0.000 0.224 154 R C 2.181 178.509 176.300 0.047 0.000 1.101 154 R CA 1.488 57.614 56.100 0.044 0.000 0.995 154 R CB -0.721 29.616 30.300 0.061 0.000 0.870 154 R HN 0.310 nan 8.270 nan 0.000 0.463 155 F N 1.416 121.308 119.950 -0.096 0.000 2.219 155 F HA 0.138 4.665 4.527 0.000 0.000 0.294 155 F C 1.918 177.631 175.800 -0.145 0.000 1.086 155 F CA 0.986 58.922 58.000 -0.106 0.000 1.330 155 F CB -0.152 38.794 39.000 -0.089 0.000 1.047 155 F HN -0.035 nan 8.300 nan 0.000 0.495 156 S N 0.722 116.206 115.700 -0.361 0.000 2.370 156 S HA -0.195 4.275 4.470 0.000 0.000 0.226 156 S C 1.944 176.391 174.600 -0.256 0.000 1.033 156 S CA 1.417 59.386 58.200 -0.384 0.000 1.011 156 S CB -0.353 62.613 63.200 -0.391 0.000 0.852 156 S HN 0.377 nan 8.310 nan 0.000 0.457 157 K N 1.440 121.735 120.400 -0.175 0.000 2.147 157 K HA -0.057 4.263 4.320 0.000 0.000 0.205 157 K C 2.407 178.924 176.600 -0.138 0.000 1.049 157 K CA 1.463 57.685 56.287 -0.109 0.000 0.936 157 K CB -0.314 32.153 32.500 -0.055 0.000 0.722 157 K HN 0.504 nan 8.250 nan 0.000 0.446 158 S N 0.680 116.259 115.700 -0.201 0.000 2.515 158 S HA -0.016 4.454 4.470 0.000 0.000 0.231 158 S C 1.449 175.885 174.600 -0.273 0.000 0.987 158 S CA 0.521 58.598 58.200 -0.205 0.000 0.936 158 S CB -0.129 62.957 63.200 -0.190 0.000 0.766 158 S HN 0.207 nan 8.310 nan 0.000 0.528 159 L N 0.960 121.989 121.223 -0.323 0.000 2.872 159 L HA 0.394 4.734 4.340 0.000 0.000 0.245 159 L C 1.595 178.402 176.870 -0.105 0.000 1.211 159 L CA 0.226 54.901 54.840 -0.276 0.000 1.013 159 L CB -0.355 41.505 42.059 -0.331 0.000 1.326 159 L HN 0.575 nan 8.230 nan 0.000 0.525 160 G N 0.440 109.187 108.800 -0.087 0.000 2.179 160 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 160 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 160 G C 0.200 175.097 174.900 -0.004 0.000 0.977 160 G CA -0.117 44.962 45.100 -0.034 0.000 0.641 160 G HN 0.267 nan 8.290 nan 0.000 0.533 161 L N 2.084 123.303 121.223 -0.007 0.000 2.350 161 L HA 0.570 4.910 4.340 0.000 0.000 0.275 161 L C -1.663 175.204 176.870 -0.005 0.000 1.099 161 L CA -2.049 52.780 54.840 -0.018 0.000 0.808 161 L CB 1.417 43.455 42.059 -0.036 0.000 1.149 161 L HN 0.005 nan 8.230 nan 0.000 0.442 162 P HA 0.252 nan 4.420 nan 0.000 0.289 162 P C -0.151 177.194 177.300 0.075 0.000 1.302 162 P CA -0.652 62.483 63.100 0.060 0.000 0.923 162 P CB 1.428 33.175 31.700 0.078 0.000 1.238 163 E N 0.540 120.773 120.200 0.054 0.000 2.136 163 E HA -0.269 4.082 4.350 0.000 0.000 0.202 163 E C 1.526 178.146 176.600 0.034 0.000 1.019 163 E CA 1.529 57.962 56.400 0.055 0.000 0.819 163 E CB -0.770 28.962 29.700 0.053 0.000 0.739 163 E HN 0.584 nan 8.360 nan 0.000 0.458 164 N N -0.105 118.601 118.700 0.009 0.000 2.348 164 N HA -0.152 4.589 4.740 0.000 0.000 0.185 164 N C 0.808 176.177 175.510 -0.235 0.000 1.019 164 N CA 0.476 53.467 53.050 -0.098 0.000 0.880 164 N CB 0.059 38.468 38.487 -0.131 0.000 0.965 164 N HN 0.235 nan 8.380 nan 0.000 0.437 165 H N -0.432 118.619 119.070 -0.031 0.000 2.503 165 H HA 0.272 4.828 4.556 0.000 0.000 0.296 165 H C -0.553 174.734 175.328 -0.068 0.000 1.097 165 H CA 0.113 56.126 56.048 -0.057 0.000 1.055 165 H CB 0.372 30.084 29.762 -0.083 0.000 1.580 165 H HN 0.157 nan 8.280 nan 0.000 0.546 166 I N 1.315 121.889 120.570 0.007 0.000 2.478 166 I HA 0.267 4.437 4.170 0.000 0.000 0.287 166 I C -0.587 175.480 176.117 -0.084 0.000 1.042 166 I CA -0.768 60.507 61.300 -0.041 0.000 1.067 166 I CB 2.640 40.628 38.000 -0.020 0.000 1.233 166 I HN -0.226 nan 8.210 nan 0.000 0.431 167 V N 5.993 125.796 119.914 -0.185 0.000 2.876 167 V HA 0.497 4.617 4.120 0.000 0.000 0.312 167 V C -1.073 174.770 176.094 -0.420 0.000 1.085 167 V CA -0.674 61.530 62.300 -0.160 0.000 0.945 167 V CB 2.505 34.300 31.823 -0.046 0.000 1.017 167 V HN 0.400 nan 8.190 nan 0.000 0.428 168 F N 3.506 123.508 119.950 0.087 0.000 2.434 168 F HA 0.542 5.069 4.527 0.000 0.000 0.355 168 F C -2.242 173.587 175.800 0.049 0.000 1.115 168 F CA -2.056 55.979 58.000 0.059 0.000 1.010 168 F CB 1.726 40.760 39.000 0.058 0.000 1.234 168 F HN 0.310 nan 8.300 nan 0.000 0.439 169 P HA 0.050 nan 4.420 nan 0.000 0.269 169 P C -0.704 176.671 177.300 0.126 0.000 1.209 169 P CA -0.326 62.848 63.100 0.124 0.000 0.776 169 P CB 0.991 32.760 31.700 0.116 0.000 0.876 170 V N 3.077 123.055 119.914 0.105 0.000 2.406 170 V HA 0.364 4.484 4.120 0.000 0.000 0.272 170 V C -2.432 173.702 176.094 0.067 0.000 1.043 170 V CA -2.538 59.810 62.300 0.081 0.000 0.915 170 V CB 0.401 32.266 31.823 0.070 0.000 0.988 170 V HN 0.430 nan 8.190 nan 0.000 0.466 171 P HA 0.201 nan 4.420 nan 0.000 0.264 171 P C -0.300 177.013 177.300 0.023 0.000 1.179 171 P CA 0.608 63.711 63.100 0.005 0.000 0.763 171 P CB 0.230 31.908 31.700 -0.036 0.000 0.806 172 I N -1.182 119.404 120.570 0.026 0.000 3.354 172 I HA 0.532 4.702 4.170 0.000 0.000 0.316 172 I C -0.260 175.863 176.117 0.010 0.000 1.182 172 I CA -0.711 60.615 61.300 0.042 0.000 0.942 172 I CB 2.285 40.350 38.000 0.109 0.000 1.299 172 I HN -0.006 nan 8.210 nan 0.000 0.473 173 D N -0.207 120.188 120.400 -0.007 0.000 2.514 173 D HA 0.094 4.735 4.640 0.000 0.000 0.249 173 D C 0.085 176.344 176.300 -0.069 0.000 1.036 173 D CA 0.614 54.595 54.000 -0.031 0.000 0.911 173 D CB 0.267 41.043 40.800 -0.039 0.000 1.145 173 D HN 0.562 nan 8.370 nan 0.000 0.495 174 Q N 0.015 119.720 119.800 -0.159 0.000 2.349 174 Q HA 0.060 4.400 4.340 0.000 0.000 0.287 174 Q C 1.168 177.043 176.000 -0.208 0.000 1.044 174 Q CA 0.285 55.883 55.803 -0.343 0.000 0.918 174 Q CB 0.393 28.577 28.738 -0.924 0.000 1.242 174 Q HN 0.207 nan 8.270 nan 0.000 0.405 175 c N 0.150 118.635 118.600 -0.191 0.000 5.865 175 c HA -0.259 4.311 4.570 0.000 0.000 0.327 175 c C 1.359 175.449 174.090 0.001 0.000 2.423 175 c CA 1.233 57.511 56.329 -0.085 0.000 2.190 175 c CB -2.512 39.937 42.510 -0.101 0.000 3.221 175 c HN 0.973 nan 8.230 nan 0.000 0.270 176 I N -1.663 118.931 120.570 0.040 0.000 3.850 176 I HA 0.460 4.630 4.170 0.000 0.000 0.333 176 I C -0.183 176.032 176.117 0.163 0.000 1.511 176 I CA 0.223 61.595 61.300 0.120 0.000 1.199 176 I CB -0.242 37.881 38.000 0.205 0.000 1.217 176 I HN 0.178 nan 8.210 nan 0.000 0.423 177 D N 0.000 120.454 120.400 0.090 0.000 6.856 177 D HA 0.000 4.640 4.640 0.000 0.000 0.175 177 D CA 0.000 54.052 54.000 0.087 0.000 0.868 177 D CB 0.000 40.836 40.800 0.060 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683