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 1g6r_1_L DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.114 176.117 -0.006 0.000 1.063 1 I CA 0.000 61.242 61.300 -0.096 0.000 1.566 1 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 2 Q N 2.171 122.006 119.800 0.058 0.000 2.313 2 Q HA 0.397 4.737 4.340 -0.000 0.000 0.260 2 Q C -1.661 174.438 176.000 0.164 0.000 0.972 2 Q CA -0.565 55.328 55.803 0.151 0.000 0.886 2 Q CB 2.623 31.387 28.738 0.044 0.000 1.373 2 Q HN 0.068 nan 8.270 nan 0.000 0.416 3 K N 1.395 121.969 120.400 0.290 0.000 2.502 3 K HA 0.346 4.666 4.320 -0.000 0.000 0.254 3 K C -1.005 175.779 176.600 0.308 0.000 0.947 3 K CA -0.235 56.200 56.287 0.246 0.000 0.834 3 K CB 1.575 34.223 32.500 0.247 0.000 1.112 3 K HN 0.443 nan 8.250 nan 0.000 0.427 4 T N 7.398 122.070 114.554 0.197 0.000 2.866 4 T HA 0.076 4.426 4.350 -0.000 0.000 0.293 4 T C -2.283 172.561 174.700 0.240 0.000 1.005 4 T CA -0.405 61.813 62.100 0.197 0.000 1.162 4 T CB 0.191 69.121 68.868 0.103 0.000 0.968 4 T HN 0.512 nan 8.240 nan 0.000 0.530 5 P HA 0.067 nan 4.420 nan 0.000 0.269 5 P C -0.773 176.604 177.300 0.128 0.000 1.209 5 P CA -0.426 62.812 63.100 0.230 0.000 0.776 5 P CB 0.668 32.371 31.700 0.006 0.000 0.876 6 Q N 2.182 122.055 119.800 0.120 0.000 2.293 6 Q HA 0.551 4.891 4.340 -0.000 0.000 0.261 6 Q C 0.110 176.142 176.000 0.054 0.000 0.960 6 Q CA -0.618 55.232 55.803 0.078 0.000 0.882 6 Q CB 1.669 30.450 28.738 0.071 0.000 1.275 6 Q HN 0.468 nan 8.270 nan 0.000 0.445 7 I N 0.616 121.224 120.570 0.063 0.000 2.648 7 I HA 0.438 4.608 4.170 -0.000 0.000 0.304 7 I C -0.106 176.089 176.117 0.130 0.000 1.009 7 I CA -0.851 60.492 61.300 0.072 0.000 1.114 7 I CB 1.829 39.855 38.000 0.043 0.000 1.293 7 I HN 0.321 nan 8.210 nan 0.000 0.449 8 Q N 3.463 123.369 119.800 0.177 0.000 2.263 8 Q HA 0.519 4.859 4.340 -0.000 0.000 0.266 8 Q C -1.788 174.321 176.000 0.182 0.000 1.002 8 Q CA -0.560 55.403 55.803 0.266 0.000 0.790 8 Q CB 3.125 32.122 28.738 0.431 0.000 1.272 8 Q HN 0.529 nan 8.270 nan 0.000 0.435 9 V N 4.591 124.606 119.914 0.168 0.000 2.435 9 V HA 0.679 4.799 4.120 -0.000 0.000 0.290 9 V C -0.849 175.281 176.094 0.060 0.000 1.030 9 V CA -0.487 61.799 62.300 -0.024 0.000 0.881 9 V CB 0.589 32.458 31.823 0.077 0.000 0.983 9 V HN 0.772 nan 8.190 nan 0.000 0.445 10 Y N 1.393 121.570 120.300 -0.204 0.000 2.814 10 Y HA 0.726 5.276 4.550 -0.000 0.000 0.348 10 Y C -0.378 175.267 175.900 -0.425 0.000 1.245 10 Y CA -1.079 56.899 58.100 -0.203 0.000 1.086 10 Y CB 0.682 39.150 38.460 0.014 0.000 1.373 10 Y HN 0.605 nan 8.280 nan 0.000 0.451 11 S N 0.470 116.188 115.700 0.031 0.000 2.722 11 S HA 0.567 5.037 4.470 -0.000 0.000 0.292 11 S C 0.632 175.380 174.600 0.247 0.000 1.135 11 S CA -0.357 57.824 58.200 -0.032 0.000 1.003 11 S CB 2.159 65.429 63.200 0.116 0.000 1.067 11 S HN 1.103 nan 8.310 nan 0.000 0.546 12 R N 0.013 120.622 120.500 0.181 0.000 2.105 12 R HA 0.227 4.567 4.340 -0.000 0.000 0.214 12 R C -0.227 176.151 176.300 0.130 0.000 1.091 12 R CA 0.372 56.580 56.100 0.179 0.000 1.007 12 R CB -0.622 29.770 30.300 0.153 0.000 0.912 12 R HN 0.694 nan 8.270 nan 0.000 0.450 13 H N 2.096 121.204 119.070 0.064 0.000 2.472 13 H HA 0.343 4.899 4.556 -0.000 0.000 0.335 13 H C -2.338 173.044 175.328 0.091 0.000 1.136 13 H CA -2.443 53.640 56.048 0.057 0.000 1.264 13 H CB 1.074 30.863 29.762 0.045 0.000 1.486 13 H HN 0.117 nan 8.280 nan 0.000 0.517 14 P HA -0.042 nan 4.420 nan 0.000 0.258 14 P C -2.380 175.028 177.300 0.181 0.000 1.172 14 P CA -0.715 62.476 63.100 0.153 0.000 0.762 14 P CB -0.143 31.616 31.700 0.097 0.000 0.764 15 P HA 0.002 nan 4.420 nan 0.000 0.272 15 P C -0.246 177.134 177.300 0.133 0.000 1.225 15 P CA 0.728 63.971 63.100 0.238 0.000 0.800 15 P CB 0.290 32.166 31.700 0.294 0.000 0.894 16 E N 0.198 120.456 120.200 0.097 0.000 3.329 16 E HA 0.016 4.366 4.350 -0.000 0.000 0.337 16 E C -1.232 175.375 176.600 0.012 0.000 1.105 16 E CA -0.378 56.050 56.400 0.046 0.000 0.644 16 E CB -0.765 28.959 29.700 0.040 0.000 1.235 16 E HN 0.401 nan 8.360 nan 0.000 0.483 17 N N 1.967 120.673 118.700 0.011 0.000 2.345 17 N HA 0.248 4.988 4.740 -0.000 0.000 0.243 17 N C 1.147 176.644 175.510 -0.021 0.000 1.246 17 N CA 1.507 54.551 53.050 -0.010 0.000 0.863 17 N CB 0.634 39.124 38.487 0.006 0.000 1.096 17 N HN 0.806 nan 8.380 nan 0.000 0.446 18 G N 0.840 109.618 108.800 -0.036 0.000 2.358 18 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.224 18 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.224 18 G C -0.127 174.745 174.900 -0.047 0.000 1.073 18 G CA -0.147 44.934 45.100 -0.032 0.000 0.635 18 G HN 0.524 nan 8.290 nan 0.000 0.509 19 K N 2.770 123.137 120.400 -0.055 0.000 2.234 19 K HA 0.454 4.774 4.320 -0.000 0.000 0.282 19 K C -2.332 174.203 176.600 -0.107 0.000 1.039 19 K CA -1.473 54.776 56.287 -0.063 0.000 0.928 19 K CB 1.691 34.165 32.500 -0.043 0.000 1.039 19 K HN 0.202 nan 8.250 nan 0.000 0.470 20 P HA -0.004 nan 4.420 nan 0.000 0.271 20 P C -1.082 176.154 177.300 -0.106 0.000 1.220 20 P CA 0.177 63.214 63.100 -0.104 0.000 0.768 20 P CB 0.764 32.429 31.700 -0.058 0.000 0.848 21 N N 2.462 121.111 118.700 -0.086 0.000 3.439 21 N HA 0.610 5.350 4.740 -0.000 0.000 0.343 21 N C -1.133 174.540 175.510 0.272 0.000 1.597 21 N CA -0.857 52.221 53.050 0.047 0.000 0.733 21 N CB 1.408 39.963 38.487 0.113 0.000 1.973 21 N HN 0.245 nan 8.380 nan 0.000 0.646 22 I N 1.584 122.323 120.570 0.281 0.000 2.722 22 I HA 0.389 4.559 4.170 -0.000 0.000 0.295 22 I C -1.322 174.636 176.117 -0.266 0.000 1.161 22 I CA -0.597 60.743 61.300 0.066 0.000 1.032 22 I CB 2.630 40.634 38.000 0.006 0.000 1.244 22 I HN 0.370 nan 8.210 nan 0.000 0.421 23 L N 5.205 126.028 121.223 -0.666 0.000 2.372 23 L HA 0.501 4.841 4.340 -0.000 0.000 0.274 23 L C -0.948 175.543 176.870 -0.632 0.000 0.988 23 L CA -0.390 53.892 54.840 -0.931 0.000 0.833 23 L CB 1.448 42.482 42.059 -1.708 0.000 1.236 23 L HN 0.625 nan 8.230 nan 0.000 0.410 24 N N 2.691 120.990 118.700 -0.669 0.000 2.447 24 N HA 0.459 5.199 4.740 -0.000 0.000 0.271 24 N C -0.833 174.295 175.510 -0.637 0.000 1.226 24 N CA -0.464 52.233 53.050 -0.588 0.000 0.980 24 N CB 1.373 39.479 38.487 -0.635 0.000 1.206 24 N HN 0.472 nan 8.380 nan 0.000 0.558 25 c N 1.870 120.268 118.600 -0.336 0.000 3.452 25 c HA 0.275 4.845 4.570 -0.000 0.000 0.251 25 c C -1.154 172.961 174.090 0.041 0.000 1.160 25 c CA -0.772 55.448 56.329 -0.182 0.000 1.328 25 c CB -1.737 40.687 42.510 -0.143 0.000 1.819 25 c HN 0.718 nan 8.230 nan 0.000 0.543 26 Y N 4.197 124.486 120.300 -0.019 0.000 2.783 26 Y HA 0.400 4.950 4.550 -0.000 0.000 0.359 26 Y C 0.106 176.088 175.900 0.136 0.000 1.220 26 Y CA 0.594 58.771 58.100 0.128 0.000 1.649 26 Y CB 0.098 38.706 38.460 0.246 0.000 1.273 26 Y HN 0.508 nan 8.280 nan 0.000 0.506 27 V N 6.479 126.465 119.914 0.120 0.000 2.439 27 V HA 0.585 4.705 4.120 -0.000 0.000 0.282 27 V C 0.302 176.470 176.094 0.123 0.000 1.039 27 V CA -0.025 62.292 62.300 0.027 0.000 0.913 27 V CB 1.225 32.996 31.823 -0.087 0.000 0.983 27 V HN 0.814 nan 8.190 nan 0.000 0.460 28 T N 0.547 115.182 114.554 0.136 0.000 2.647 28 T HA 0.528 4.878 4.350 -0.000 0.000 0.295 28 T C -0.127 174.807 174.700 0.390 0.000 1.126 28 T CA -0.540 61.702 62.100 0.238 0.000 1.040 28 T CB 1.303 70.053 68.868 -0.197 0.000 1.472 28 T HN 0.655 nan 8.240 nan 0.000 0.500 29 Q N 0.397 120.310 119.800 0.188 0.000 2.431 29 Q HA -0.160 4.180 4.340 -0.000 0.000 0.344 29 Q C -1.076 175.113 176.000 0.315 0.000 1.384 29 Q CA 0.679 56.586 55.803 0.173 0.000 0.984 29 Q CB -2.209 26.612 28.738 0.139 0.000 1.204 29 Q HN 0.622 nan 8.270 nan 0.000 0.392 30 F N -1.619 118.452 119.950 0.201 0.000 2.588 30 F HA 0.915 5.442 4.527 -0.000 0.000 0.314 30 F C -0.505 175.476 175.800 0.302 0.000 1.069 30 F CA -1.189 56.936 58.000 0.208 0.000 0.931 30 F CB 1.768 40.765 39.000 -0.006 0.000 1.260 30 F HN 0.111 nan 8.300 nan 0.000 0.465 31 H N 0.613 119.965 119.070 0.471 0.000 3.121 31 H HA 0.383 4.939 4.556 -0.000 0.000 0.337 31 H C -3.164 172.462 175.328 0.497 0.000 1.198 31 H CA -1.961 54.306 56.048 0.366 0.000 1.274 31 H CB 3.008 32.968 29.762 0.330 0.000 1.954 31 H HN 0.367 nan 8.280 nan 0.000 0.531 32 P HA 0.014 nan 4.420 nan 0.000 0.271 32 P C -1.956 175.270 177.300 -0.123 0.000 1.233 32 P CA -0.693 62.694 63.100 0.479 0.000 0.795 32 P CB 0.457 32.339 31.700 0.303 0.000 0.936 33 P HA -0.155 nan 4.420 nan 0.000 0.216 33 P C 0.245 177.345 177.300 -0.333 0.000 1.150 33 P CA 1.489 63.935 63.100 -1.089 0.000 0.837 33 P CB -0.387 30.573 31.700 -1.234 0.000 0.786 34 H N 0.290 119.207 119.070 -0.255 0.000 3.046 34 H HA 0.322 4.878 4.556 -0.000 0.000 0.303 34 H C -0.127 175.112 175.328 -0.147 0.000 1.002 34 H CA 0.178 56.139 56.048 -0.144 0.000 1.460 34 H CB -0.780 28.941 29.762 -0.069 0.000 1.493 34 H HN -0.032 nan 8.280 nan 0.000 0.559 35 I N 3.706 124.005 120.570 -0.452 0.000 2.842 35 I HA 0.210 4.380 4.170 -0.000 0.000 0.297 35 I C -1.327 174.537 176.117 -0.422 0.000 1.380 35 I CA -0.759 60.236 61.300 -0.508 0.000 1.018 35 I CB 1.906 39.515 38.000 -0.651 0.000 1.311 35 I HN 0.645 nan 8.210 nan 0.000 0.439 36 E N 6.310 126.304 120.200 -0.343 0.000 2.133 36 E HA 0.607 4.957 4.350 -0.000 0.000 0.274 36 E C -1.710 174.782 176.600 -0.180 0.000 0.930 36 E CA -0.539 55.730 56.400 -0.219 0.000 0.770 36 E CB 1.310 30.905 29.700 -0.175 0.000 1.104 36 E HN 0.418 nan 8.360 nan 0.000 0.403 37 I N 4.006 124.488 120.570 -0.146 0.000 2.439 37 I HA 0.239 4.409 4.170 -0.000 0.000 0.285 37 I C -0.609 175.448 176.117 -0.099 0.000 1.021 37 I CA -0.347 60.874 61.300 -0.132 0.000 1.091 37 I CB 1.821 39.736 38.000 -0.142 0.000 1.242 37 I HN 0.471 nan 8.210 nan 0.000 0.439 38 Q N 5.564 125.307 119.800 -0.094 0.000 2.342 38 Q HA 0.777 5.117 4.340 -0.000 0.000 0.267 38 Q C -0.900 175.046 176.000 -0.091 0.000 1.038 38 Q CA -0.764 54.989 55.803 -0.083 0.000 0.832 38 Q CB 3.062 31.757 28.738 -0.072 0.000 1.323 38 Q HN 0.587 nan 8.270 nan 0.000 0.448 39 M N 3.839 123.388 119.600 -0.086 0.000 2.508 39 M HA 0.648 5.128 4.480 -0.000 0.000 0.327 39 M C -1.852 174.412 176.300 -0.060 0.000 1.160 39 M CA -0.786 54.462 55.300 -0.087 0.000 0.980 39 M CB 1.401 33.941 32.600 -0.102 0.000 1.693 39 M HN 0.603 nan 8.290 nan 0.000 0.452 40 L N 1.131 122.329 121.223 -0.043 0.000 2.653 40 L HA 0.588 4.928 4.340 -0.000 0.000 0.257 40 L C -1.935 174.912 176.870 -0.037 0.000 0.969 40 L CA -0.852 53.967 54.840 -0.035 0.000 0.869 40 L CB 1.417 43.436 42.059 -0.066 0.000 1.439 40 L HN 0.821 nan 8.230 nan 0.000 0.414 41 K N 2.193 122.541 120.400 -0.086 0.000 2.339 41 K HA 0.499 4.819 4.320 -0.000 0.000 0.264 41 K C -0.009 176.473 176.600 -0.197 0.000 0.986 41 K CA -0.174 55.937 56.287 -0.293 0.000 0.866 41 K CB 0.603 32.934 32.500 -0.280 0.000 1.103 41 K HN 0.739 nan 8.250 nan 0.000 0.441 42 N N 3.153 121.743 118.700 -0.183 0.000 2.850 42 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 42 N C 0.516 176.021 175.510 -0.009 0.000 1.060 42 N CA 1.386 54.398 53.050 -0.063 0.000 0.825 42 N CB -1.218 37.229 38.487 -0.067 0.000 1.132 42 N HN 1.073 nan 8.380 nan 0.000 0.564 43 G N -0.036 108.753 108.800 -0.019 0.000 2.217 43 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.246 43 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.246 43 G C -0.100 174.788 174.900 -0.019 0.000 0.990 43 G CA 0.777 45.876 45.100 -0.002 0.000 0.627 43 G HN 0.689 nan 8.290 nan 0.000 0.522 44 K N 1.225 121.608 120.400 -0.028 0.000 2.266 44 K HA 0.526 4.846 4.320 -0.000 0.000 0.274 44 K C -0.088 176.495 176.600 -0.028 0.000 1.090 44 K CA -0.965 55.309 56.287 -0.023 0.000 0.925 44 K CB 1.101 33.590 32.500 -0.018 0.000 1.225 44 K HN -0.062 nan 8.250 nan 0.000 0.458 45 K N 3.916 124.299 120.400 -0.028 0.000 2.364 45 K HA -0.088 4.232 4.320 -0.000 0.000 0.265 45 K C 0.459 177.046 176.600 -0.022 0.000 1.189 45 K CA 0.626 56.895 56.287 -0.031 0.000 1.224 45 K CB -0.502 31.980 32.500 -0.030 0.000 0.813 45 K HN 0.641 nan 8.250 nan 0.000 0.490 46 I N 6.209 126.768 120.570 -0.018 0.000 2.710 46 I HA -0.100 4.070 4.170 -0.000 0.000 0.286 46 I C -0.360 175.749 176.117 -0.013 0.000 1.181 46 I CA -0.973 60.326 61.300 -0.002 0.000 1.430 46 I CB 0.165 38.177 38.000 0.020 0.000 1.367 46 I HN 0.507 nan 8.210 nan 0.000 0.577 47 P HA -0.098 nan 4.420 nan 0.000 0.206 47 P C -0.502 176.783 177.300 -0.025 0.000 1.085 47 P CA 0.486 63.579 63.100 -0.012 0.000 0.746 47 P CB -0.001 31.698 31.700 -0.002 0.000 0.586 48 K N 0.454 120.841 120.400 -0.022 0.000 2.258 48 K HA 0.179 4.499 4.320 -0.000 0.000 0.266 48 K C -0.425 176.133 176.600 -0.069 0.000 1.204 48 K CA 0.071 56.335 56.287 -0.038 0.000 1.206 48 K CB -0.797 31.689 32.500 -0.025 0.000 0.854 48 K HN 0.012 nan 8.250 nan 0.000 0.453 49 V N 3.925 123.785 119.914 -0.090 0.000 2.357 49 V HA 0.073 4.193 4.120 -0.000 0.000 0.284 49 V C 0.299 176.286 176.094 -0.179 0.000 1.018 49 V CA -0.867 61.352 62.300 -0.134 0.000 0.841 49 V CB 1.309 33.068 31.823 -0.106 0.000 0.991 49 V HN 0.596 nan 8.190 nan 0.000 0.437 50 E N 4.633 124.642 120.200 -0.319 0.000 2.383 50 E HA 0.370 4.720 4.350 -0.000 0.000 0.264 50 E C -0.576 175.877 176.600 -0.246 0.000 1.050 50 E CA -0.025 56.137 56.400 -0.397 0.000 0.896 50 E CB 1.114 30.206 29.700 -1.014 0.000 0.982 50 E HN 0.366 nan 8.360 nan 0.000 0.424 51 M N 1.557 121.085 119.600 -0.120 0.000 2.224 51 M HA 0.111 4.591 4.480 -0.000 0.000 0.281 51 M C -0.295 176.023 176.300 0.030 0.000 1.025 51 M CA -0.646 54.636 55.300 -0.029 0.000 0.954 51 M CB 1.840 34.423 32.600 -0.028 0.000 1.639 51 M HN 0.466 nan 8.290 nan 0.000 0.461 52 S N 1.929 117.678 115.700 0.081 0.000 2.603 52 S HA 0.372 4.842 4.470 -0.000 0.000 0.268 52 S C -0.281 174.365 174.600 0.077 0.000 1.317 52 S CA -0.439 57.821 58.200 0.101 0.000 1.012 52 S CB 0.710 64.000 63.200 0.150 0.000 0.926 52 S HN 0.603 nan 8.310 nan 0.000 0.539 53 D N 1.169 121.607 120.400 0.063 0.000 2.399 53 D HA 0.241 4.881 4.640 -0.000 0.000 0.241 53 D C 0.252 176.571 176.300 0.030 0.000 1.133 53 D CA 0.207 54.231 54.000 0.041 0.000 0.890 53 D CB 0.350 41.169 40.800 0.031 0.000 1.201 53 D HN 0.635 nan 8.370 nan 0.000 0.432 54 M N 1.511 121.125 119.600 0.023 0.000 2.198 54 M HA 0.232 4.712 4.480 -0.000 0.000 0.315 54 M C -0.490 175.755 176.300 -0.091 0.000 1.134 54 M CA 0.770 56.071 55.300 0.003 0.000 1.171 54 M CB 0.381 33.008 32.600 0.046 0.000 1.413 54 M HN 0.431 nan 8.290 nan 0.000 0.467 55 S N 0.948 116.472 115.700 -0.292 0.000 2.929 55 S HA 0.824 5.294 4.470 -0.000 0.000 0.311 55 S C -1.596 172.757 174.600 -0.412 0.000 1.213 55 S CA -0.644 57.255 58.200 -0.501 0.000 0.908 55 S CB 1.593 64.150 63.200 -1.071 0.000 1.287 55 S HN 0.765 nan 8.310 nan 0.000 0.594 56 F N -0.459 119.159 119.950 -0.552 0.000 2.652 56 F HA 0.706 5.233 4.527 -0.000 0.000 0.320 56 F C -0.640 175.172 175.800 0.020 0.000 1.115 56 F CA -0.779 57.032 58.000 -0.316 0.000 1.053 56 F CB 0.241 38.809 39.000 -0.720 0.000 1.297 56 F HN 0.419 nan 8.300 nan 0.000 0.471 57 S N 2.167 118.036 115.700 0.282 0.000 2.612 57 S HA 0.119 4.588 4.470 -0.000 0.000 0.253 57 S C 1.027 175.617 174.600 -0.017 0.000 1.346 57 S CA -0.393 57.868 58.200 0.101 0.000 0.976 57 S CB 0.608 63.844 63.200 0.059 0.000 0.949 57 S HN 0.715 nan 8.310 nan 0.000 0.584 58 K N 1.520 121.843 120.400 -0.128 0.000 2.442 58 K HA -0.036 4.284 4.320 -0.000 0.000 0.198 58 K C 1.260 177.587 176.600 -0.455 0.000 1.042 58 K CA 0.873 57.003 56.287 -0.261 0.000 0.958 58 K CB -0.167 32.204 32.500 -0.216 0.000 0.766 58 K HN 0.598 nan 8.250 nan 0.000 0.474 59 D N -2.012 118.205 120.400 -0.306 0.000 2.339 59 D HA -0.098 4.542 4.640 -0.000 0.000 0.217 59 D C -0.077 176.064 176.300 -0.265 0.000 1.050 59 D CA -0.043 53.742 54.000 -0.358 0.000 0.856 59 D CB -0.088 40.640 40.800 -0.120 0.000 0.922 59 D HN 0.368 nan 8.370 nan 0.000 0.518 60 W N 0.380 121.719 121.300 0.065 0.000 1.124 60 W HA -0.250 4.410 4.660 -0.000 0.000 0.238 60 W C 0.335 176.690 176.519 -0.273 0.000 0.984 60 W CA 0.212 57.492 57.345 -0.108 0.000 0.381 60 W CB -2.261 27.131 29.460 -0.114 0.000 1.990 60 W HN 0.083 nan 8.180 nan 0.000 1.123 61 S N 1.234 116.973 115.700 0.066 0.000 2.564 61 S HA 0.548 5.018 4.470 -0.000 0.000 0.278 61 S C -0.313 174.156 174.600 -0.219 0.000 1.333 61 S CA -0.406 57.770 58.200 -0.040 0.000 1.048 61 S CB 0.821 64.053 63.200 0.054 0.000 0.900 61 S HN 0.070 nan 8.310 nan 0.000 0.505 62 F N 1.145 120.827 119.950 -0.446 0.000 2.380 62 F HA 0.598 5.125 4.527 -0.000 0.000 0.321 62 F C 0.134 175.612 175.800 -0.536 0.000 1.103 62 F CA -0.848 56.816 58.000 -0.561 0.000 1.067 62 F CB 0.826 39.267 39.000 -0.932 0.000 1.265 62 F HN 0.744 nan 8.300 nan 0.000 0.517 63 Y N 0.730 121.005 120.300 -0.041 0.000 2.479 63 Y HA 0.767 5.317 4.550 0.000 0.000 0.338 63 Y C -1.838 174.210 175.900 0.246 0.000 1.055 63 Y CA -1.905 56.254 58.100 0.098 0.000 1.023 63 Y CB 1.267 39.756 38.460 0.048 0.000 1.287 63 Y HN 0.538 nan 8.280 nan 0.000 0.447 64 I N 4.373 125.233 120.570 0.484 0.000 2.722 64 I HA 0.635 4.805 4.170 -0.000 0.000 0.295 64 I C -2.186 174.150 176.117 0.366 0.000 1.161 64 I CA -1.470 60.047 61.300 0.361 0.000 1.032 64 I CB 2.297 40.467 38.000 0.283 0.000 1.244 64 I HN 0.923 nan 8.210 nan 0.000 0.421 65 L N 7.421 128.835 121.223 0.319 0.000 2.333 65 L HA 0.979 5.319 4.340 -0.000 0.000 0.280 65 L C -1.045 175.919 176.870 0.158 0.000 1.004 65 L CA -0.255 54.749 54.840 0.274 0.000 0.820 65 L CB 1.416 43.633 42.059 0.262 0.000 1.247 65 L HN 0.831 nan 8.230 nan 0.000 0.416 66 A N 4.436 127.305 122.820 0.082 0.000 2.337 66 A HA 0.737 5.057 4.320 -0.000 0.000 0.329 66 A C -1.214 176.368 177.584 -0.004 0.000 1.146 66 A CA -0.443 51.595 52.037 0.001 0.000 0.800 66 A CB 0.784 19.751 19.000 -0.055 0.000 1.220 66 A HN 0.928 nan 8.150 nan 0.000 0.472 67 H N -0.021 118.976 119.070 -0.121 0.000 2.954 67 H HA 0.671 5.227 4.556 -0.000 0.000 0.361 67 H C -1.759 173.470 175.328 -0.165 0.000 1.122 67 H CA -0.565 55.374 56.048 -0.181 0.000 1.217 67 H CB 1.438 31.117 29.762 -0.139 0.000 1.776 67 H HN 0.393 nan 8.280 nan 0.000 0.533 68 T N 3.366 117.839 114.554 -0.134 0.000 2.824 68 T HA 0.192 4.542 4.350 -0.000 0.000 0.282 68 T C -0.096 174.576 174.700 -0.048 0.000 0.993 68 T CA -0.963 61.059 62.100 -0.130 0.000 0.967 68 T CB 1.700 70.470 68.868 -0.164 0.000 0.960 68 T HN 0.664 nan 8.240 nan 0.000 0.441 69 E N 3.241 123.481 120.200 0.066 0.000 2.384 69 E HA 0.498 4.848 4.350 -0.000 0.000 0.266 69 E C -0.537 176.206 176.600 0.238 0.000 1.012 69 E CA -0.578 55.906 56.400 0.140 0.000 0.901 69 E CB 0.475 30.239 29.700 0.107 0.000 0.967 69 E HN 0.512 nan 8.360 nan 0.000 0.435 70 F N -0.624 119.297 119.950 -0.048 0.000 3.052 70 F HA 0.596 5.123 4.527 -0.000 0.000 0.323 70 F C -1.806 173.978 175.800 -0.027 0.000 1.178 70 F CA -1.472 56.509 58.000 -0.031 0.000 0.892 70 F CB 1.166 40.112 39.000 -0.089 0.000 1.416 70 F HN 0.275 nan 8.300 nan 0.000 0.488 71 T N 3.390 117.651 114.554 -0.488 0.000 3.170 71 T HA 0.458 4.808 4.350 -0.000 0.000 0.315 71 T C -3.016 171.392 174.700 -0.486 0.000 0.967 71 T CA -0.896 60.871 62.100 -0.555 0.000 1.024 71 T CB 1.740 70.494 68.868 -0.189 0.000 1.018 71 T HN 0.582 nan 8.240 nan 0.000 0.449 72 P HA 0.243 nan 4.420 nan 0.000 0.268 72 P C -0.423 176.886 177.300 0.016 0.000 1.205 72 P CA 0.040 63.058 63.100 -0.137 0.000 0.771 72 P CB 0.758 32.442 31.700 -0.028 0.000 0.858 73 T N 0.724 115.350 114.554 0.121 0.000 3.160 73 T HA 0.169 4.519 4.350 -0.000 0.000 0.344 73 T C 0.825 175.570 174.700 0.076 0.000 0.981 73 T CA -0.315 61.830 62.100 0.074 0.000 1.170 73 T CB 0.032 68.937 68.868 0.062 0.000 1.016 73 T HN 0.412 nan 8.240 nan 0.000 0.492 74 E N 2.011 122.239 120.200 0.046 0.000 2.804 74 E HA -0.305 4.045 4.350 -0.000 0.000 0.249 74 E C 1.468 178.085 176.600 0.028 0.000 1.029 74 E CA 3.045 59.459 56.400 0.022 0.000 1.625 74 E CB -0.789 28.917 29.700 0.009 0.000 1.500 74 E HN 0.745 nan 8.360 nan 0.000 0.428 75 T N -0.091 114.485 114.554 0.036 0.000 2.684 75 T HA -0.091 4.259 4.350 -0.000 0.000 0.253 75 T C 0.333 175.060 174.700 0.045 0.000 1.057 75 T CA 1.033 63.151 62.100 0.031 0.000 1.162 75 T CB -0.686 68.195 68.868 0.022 0.000 0.868 75 T HN 0.477 nan 8.240 nan 0.000 0.409 76 D N 1.834 122.267 120.400 0.055 0.000 2.319 76 D HA 0.194 4.834 4.640 -0.000 0.000 0.235 76 D C 0.327 176.664 176.300 0.062 0.000 1.304 76 D CA 0.441 54.457 54.000 0.026 0.000 0.894 76 D CB -0.113 40.684 40.800 -0.006 0.000 1.183 76 D HN 0.593 nan 8.370 nan 0.000 0.472 77 T N -4.148 110.374 114.554 -0.052 0.000 2.841 77 T HA 0.641 4.991 4.350 -0.000 0.000 0.296 77 T C -1.296 173.300 174.700 -0.173 0.000 1.166 77 T CA -0.921 61.239 62.100 0.101 0.000 1.007 77 T CB 0.999 69.999 68.868 0.220 0.000 1.253 77 T HN 0.437 nan 8.240 nan 0.000 0.511 78 Y N -0.771 119.749 120.300 0.367 0.000 2.534 78 Y HA 0.834 5.384 4.550 -0.000 0.000 0.345 78 Y C 0.089 176.042 175.900 0.087 0.000 1.031 78 Y CA -0.869 57.362 58.100 0.218 0.000 1.022 78 Y CB 2.346 40.950 38.460 0.240 0.000 1.292 78 Y HN 1.262 nan 8.280 nan 0.000 0.459 79 A N 0.287 123.109 122.820 0.002 0.000 2.610 79 A HA 0.731 5.051 4.320 -0.000 0.000 0.291 79 A C -1.961 175.523 177.584 -0.167 0.000 1.086 79 A CA -0.746 51.165 52.037 -0.209 0.000 0.677 79 A CB 1.268 19.746 19.000 -0.870 0.000 1.278 79 A HN 0.826 nan 8.150 nan 0.000 0.414 80 c N 0.705 119.218 118.600 -0.145 0.000 2.369 80 c HA 0.812 5.382 4.570 -0.000 0.000 0.322 80 c C 0.021 174.046 174.090 -0.107 0.000 1.258 80 c CA -0.451 55.808 56.329 -0.117 0.000 1.487 80 c CB 0.625 43.078 42.510 -0.095 0.000 2.165 80 c HN 0.867 nan 8.230 nan 0.000 0.483 81 R N 4.024 124.461 120.500 -0.105 0.000 2.387 81 R HA 0.771 5.111 4.340 -0.000 0.000 0.314 81 R C -0.802 175.443 176.300 -0.092 0.000 0.958 81 R CA -0.282 55.765 56.100 -0.088 0.000 0.846 81 R CB 1.339 31.590 30.300 -0.082 0.000 1.147 81 R HN 0.727 nan 8.270 nan 0.000 0.447 82 V N 0.467 120.327 119.914 -0.091 0.000 3.001 82 V HA 0.686 4.806 4.120 -0.000 0.000 0.314 82 V C -1.211 174.822 176.094 -0.103 0.000 1.099 82 V CA -0.981 61.245 62.300 -0.124 0.000 0.989 82 V CB 2.024 33.752 31.823 -0.157 0.000 1.040 82 V HN 0.847 nan 8.190 nan 0.000 0.434 83 K N 1.833 122.157 120.400 -0.128 0.000 2.507 83 K HA 0.530 4.850 4.320 -0.000 0.000 0.251 83 K C -1.732 174.824 176.600 -0.074 0.000 0.943 83 K CA -0.574 55.658 56.287 -0.091 0.000 0.794 83 K CB 1.540 33.982 32.500 -0.096 0.000 1.188 83 K HN 1.181 nan 8.250 nan 0.000 0.428 84 H N 3.723 122.705 119.070 -0.146 0.000 2.966 84 H HA 0.100 4.656 4.556 -0.000 0.000 0.347 84 H C -0.145 175.150 175.328 -0.056 0.000 1.048 84 H CA -0.690 55.282 56.048 -0.127 0.000 1.295 84 H CB 1.583 31.277 29.762 -0.114 0.000 1.744 84 H HN 0.761 nan 8.280 nan 0.000 0.513 85 D N 2.554 122.972 120.400 0.029 0.000 2.346 85 D HA -0.240 4.400 4.640 -0.000 0.000 0.202 85 D C 1.809 177.981 176.300 -0.214 0.000 1.007 85 D CA 1.957 55.914 54.000 -0.071 0.000 0.923 85 D CB 0.220 41.041 40.800 0.034 0.000 0.891 85 D HN 0.611 nan 8.370 nan 0.000 0.460 86 S N 1.405 116.795 115.700 -0.517 0.000 2.354 86 S HA -0.128 4.342 4.470 -0.000 0.000 0.200 86 S C 1.352 175.843 174.600 -0.181 0.000 1.055 86 S CA 0.050 58.032 58.200 -0.365 0.000 1.077 86 S CB -0.809 62.098 63.200 -0.488 0.000 0.992 86 S HN 0.350 nan 8.310 nan 0.000 0.423 87 M N 1.618 121.130 119.600 -0.146 0.000 2.286 87 M HA 0.321 4.801 4.480 -0.000 0.000 0.365 87 M C 1.201 177.470 176.300 -0.052 0.000 1.443 87 M CA 0.253 55.515 55.300 -0.063 0.000 0.951 87 M CB -0.002 32.579 32.600 -0.030 0.000 1.961 87 M HN 0.441 nan 8.290 nan 0.000 0.468 88 A N 3.496 126.296 122.820 -0.034 0.000 1.841 88 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 88 A C 0.964 178.537 177.584 -0.019 0.000 1.199 88 A CA 1.359 53.381 52.037 -0.025 0.000 0.621 88 A CB -0.281 18.710 19.000 -0.015 0.000 0.835 88 A HN 0.891 nan 8.150 nan 0.000 0.445 89 E N 0.445 120.638 120.200 -0.012 0.000 2.227 89 E HA 0.412 4.762 4.350 -0.000 0.000 0.282 89 E C -2.482 174.113 176.600 -0.009 0.000 1.015 89 E CA -2.366 54.030 56.400 -0.007 0.000 0.823 89 E CB 0.195 29.895 29.700 0.001 0.000 1.081 89 E HN 0.177 nan 8.360 nan 0.000 0.396 90 P HA -0.048 nan 4.420 nan 0.000 0.266 90 P C -0.394 176.900 177.300 -0.011 0.000 1.186 90 P CA 0.501 63.590 63.100 -0.019 0.000 0.767 90 P CB 0.510 32.197 31.700 -0.023 0.000 0.820 91 K N 0.965 121.356 120.400 -0.016 0.000 2.259 91 K HA 0.576 4.896 4.320 -0.000 0.000 0.252 91 K C -0.594 175.998 176.600 -0.013 0.000 0.936 91 K CA -0.575 55.710 56.287 -0.003 0.000 0.810 91 K CB 1.324 33.828 32.500 0.007 0.000 1.143 91 K HN 0.468 nan 8.250 nan 0.000 0.427 92 T N 0.685 115.243 114.554 0.006 0.000 2.924 92 T HA 0.662 5.012 4.350 -0.000 0.000 0.291 92 T C -1.466 173.252 174.700 0.029 0.000 1.045 92 T CA -0.608 61.482 62.100 -0.016 0.000 1.015 92 T CB 1.418 70.270 68.868 -0.026 0.000 1.103 92 T HN 0.246 nan 8.240 nan 0.000 0.496 93 V N 3.160 123.071 119.914 -0.006 0.000 2.817 93 V HA 0.403 4.523 4.120 -0.000 0.000 0.303 93 V C -1.561 174.570 176.094 0.061 0.000 1.151 93 V CA -0.977 61.377 62.300 0.089 0.000 0.929 93 V CB 1.868 33.744 31.823 0.088 0.000 1.030 93 V HN 0.953 nan 8.190 nan 0.000 0.427 94 Y N 2.258 122.627 120.300 0.115 0.000 2.310 94 Y HA 0.361 4.911 4.550 -0.000 0.000 0.326 94 Y C 0.052 176.101 175.900 0.248 0.000 1.151 94 Y CA -0.196 58.005 58.100 0.167 0.000 1.195 94 Y CB 1.017 39.551 38.460 0.123 0.000 1.210 94 Y HN 0.783 nan 8.280 nan 0.000 0.483 95 W N 5.706 127.131 121.300 0.209 0.000 2.591 95 W HA 0.024 4.684 4.660 -0.000 0.000 0.330 95 W C 0.318 176.947 176.519 0.183 0.000 1.435 95 W CA -0.789 56.655 57.345 0.165 0.000 1.350 95 W CB 0.106 29.659 29.460 0.155 0.000 1.434 95 W HN 0.485 nan 8.180 nan 0.000 0.553 96 D N 6.260 126.821 120.400 0.268 0.000 3.085 96 D HA -0.030 4.610 4.640 -0.000 0.000 0.243 96 D C 1.916 178.093 176.300 -0.206 0.000 1.232 96 D CA 0.089 54.094 54.000 0.008 0.000 0.913 96 D CB -0.385 40.476 40.800 0.101 0.000 1.108 96 D HN 0.742 nan 8.370 nan 0.000 0.468 97 R N 0.820 120.743 120.500 -0.962 0.000 2.730 97 R HA -0.295 4.045 4.340 -0.000 0.000 0.132 97 R C -0.358 175.925 176.300 -0.029 0.000 0.533 97 R CA 2.638 58.194 56.100 -0.907 0.000 0.313 97 R CB -0.585 29.214 30.300 -0.835 0.000 0.604 97 R HN 0.323 nan 8.270 nan 0.000 0.269 98 D N -0.038 120.349 120.400 -0.021 0.000 2.638 98 D HA 0.397 5.037 4.640 -0.000 0.000 0.245 98 D C -0.179 176.182 176.300 0.101 0.000 1.176 98 D CA -0.162 53.880 54.000 0.068 0.000 0.996 98 D CB 0.985 41.799 40.800 0.023 0.000 1.012 98 D HN 0.139 nan 8.370 nan 0.000 0.515 99 M N 0.000 119.709 119.600 0.181 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.401 55.300 0.169 0.000 0.988 99 M CB 0.000 32.712 32.600 0.186 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411