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 2hfo_1_I DATA FIRST_RESID 4 DATA SEQUENCE MSLYRLIYSS QGIPNLQPQD LKDILESSQR NNPANGITGL LCYSKPAFLQ DATA SEQUENCE VLEGECEQVN ETYHRIVQDE RHHSPQIIEC MPIRRRNFEV WSMQAITVND DATA SEQUENCE LSTEQVKTLV LKYSGFTTLR PSAMDPEQCL NFLLDIAKIY EL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.335 176.300 0.058 0.000 1.140 4 M CA 0.000 55.314 55.300 0.023 0.000 0.988 4 M CB 0.000 32.613 32.600 0.022 0.000 1.302 5 S N 1.590 117.349 115.700 0.098 0.000 2.576 5 S HA 0.626 5.096 4.470 -0.000 0.000 0.276 5 S C -0.538 174.209 174.600 0.246 0.000 1.339 5 S CA -0.584 57.717 58.200 0.168 0.000 1.039 5 S CB 0.455 63.800 63.200 0.242 0.000 0.902 5 S HN 0.365 nan 8.310 nan 0.000 0.516 6 L N 5.217 126.545 121.223 0.176 0.000 2.410 6 L HA 0.424 4.764 4.340 -0.000 0.000 0.273 6 L C -1.267 175.721 176.870 0.198 0.000 1.144 6 L CA 0.551 55.487 54.840 0.160 0.000 0.863 6 L CB -0.187 41.919 42.059 0.078 0.000 1.140 6 L HN 0.645 nan 8.230 nan 0.000 0.463 7 Y N 4.412 124.730 120.300 0.031 0.000 2.576 7 Y HA 0.663 5.213 4.550 -0.000 0.000 0.346 7 Y C -0.323 175.600 175.900 0.039 0.000 1.018 7 Y CA -0.830 57.288 58.100 0.030 0.000 1.050 7 Y CB 1.651 40.128 38.460 0.027 0.000 1.280 7 Y HN 0.594 nan 8.280 nan 0.000 0.474 8 R N 2.702 123.273 120.500 0.120 0.000 2.628 8 R HA 0.748 5.088 4.340 -0.000 0.000 0.288 8 R C -2.370 173.991 176.300 0.102 0.000 0.980 8 R CA -0.808 55.356 56.100 0.107 0.000 0.891 8 R CB 1.665 32.006 30.300 0.068 0.000 1.188 8 R HN 0.771 nan 8.270 nan 0.000 0.450 9 L N 5.478 126.751 121.223 0.083 0.000 2.410 9 L HA 0.596 4.936 4.340 -0.000 0.000 0.270 9 L C -1.528 175.365 176.870 0.039 0.000 0.983 9 L CA -0.598 54.263 54.840 0.035 0.000 0.822 9 L CB 1.773 43.816 42.059 -0.028 0.000 1.285 9 L HN 0.655 nan 8.230 nan 0.000 0.409 10 I N 5.378 125.961 120.570 0.021 0.000 2.406 10 I HA 0.432 4.602 4.170 -0.000 0.000 0.290 10 I C -1.129 175.023 176.117 0.059 0.000 0.999 10 I CA -0.629 60.676 61.300 0.008 0.000 1.124 10 I CB 1.500 39.494 38.000 -0.010 0.000 1.289 10 I HN 0.581 nan 8.210 nan 0.000 0.441 11 Y N 4.145 124.431 120.300 -0.024 0.000 2.581 11 Y HA 0.827 5.377 4.550 0.000 0.000 0.345 11 Y C -0.727 175.217 175.900 0.073 0.000 1.036 11 Y CA -1.080 57.028 58.100 0.013 0.000 1.042 11 Y CB 1.475 39.963 38.460 0.047 0.000 1.289 11 Y HN 0.520 nan 8.280 nan 0.000 0.471 12 S N 1.130 116.901 115.700 0.117 0.000 2.599 12 S HA 0.935 5.405 4.470 -0.000 0.000 0.294 12 S C -0.894 173.875 174.600 0.280 0.000 1.094 12 S CA -0.144 58.095 58.200 0.065 0.000 0.931 12 S CB 1.558 64.770 63.200 0.020 0.000 1.093 12 S HN 1.523 nan 8.310 nan 0.000 0.488 13 S N 0.573 116.435 115.700 0.269 0.000 2.607 13 S HA 0.532 5.002 4.470 -0.000 0.000 0.273 13 S C -1.609 173.061 174.600 0.117 0.000 1.148 13 S CA -0.941 57.397 58.200 0.231 0.000 0.833 13 S CB 1.431 64.859 63.200 0.379 0.000 1.130 13 S HN 0.679 nan 8.310 nan 0.000 0.470 14 Q N 1.249 120.988 119.800 -0.103 0.000 2.349 14 Q HA 0.375 4.715 4.340 -0.000 0.000 0.254 14 Q C 0.524 176.436 176.000 -0.147 0.000 0.980 14 Q CA -0.038 55.608 55.803 -0.262 0.000 0.924 14 Q CB 1.046 29.411 28.738 -0.622 0.000 1.209 14 Q HN 0.962 nan 8.270 nan 0.000 0.445 15 G N 2.945 111.734 108.800 -0.018 0.000 2.491 15 G HA2 0.238 4.198 3.960 -0.000 0.000 0.238 15 G HA3 0.238 4.198 3.960 -0.000 0.000 0.238 15 G C 0.485 175.467 174.900 0.137 0.000 1.277 15 G CA -0.481 44.696 45.100 0.129 0.000 0.851 15 G HN 0.716 nan 8.290 nan 0.000 0.573 16 I N 0.797 121.506 120.570 0.232 0.000 2.754 16 I HA 0.213 4.383 4.170 -0.000 0.000 0.285 16 I C -1.544 174.656 176.117 0.140 0.000 1.166 16 I CA -1.637 59.796 61.300 0.221 0.000 1.417 16 I CB 0.712 38.833 38.000 0.201 0.000 1.382 16 I HN 0.218 nan 8.210 nan 0.000 0.588 17 P HA -0.153 nan 4.420 nan 0.000 0.217 17 P C 0.412 177.749 177.300 0.062 0.000 1.148 17 P CA 1.636 64.780 63.100 0.074 0.000 0.828 17 P CB -0.172 31.563 31.700 0.058 0.000 0.783 18 N N -1.368 117.369 118.700 0.061 0.000 2.336 18 N HA 0.047 4.787 4.740 -0.000 0.000 0.189 18 N C 0.265 175.798 175.510 0.038 0.000 1.113 18 N CA 0.010 53.086 53.050 0.043 0.000 0.858 18 N CB -0.593 37.914 38.487 0.035 0.000 0.970 18 N HN 0.128 nan 8.380 nan 0.000 0.471 19 L N 1.549 122.801 121.223 0.048 0.000 2.601 19 L HA 0.015 4.355 4.340 -0.000 0.000 0.277 19 L C 1.033 177.895 176.870 -0.013 0.000 1.219 19 L CA 0.384 55.231 54.840 0.012 0.000 0.915 19 L CB -0.289 41.761 42.059 -0.016 0.000 1.160 19 L HN 0.395 nan 8.230 nan 0.000 0.494 20 Q N 5.785 125.567 119.800 -0.030 0.000 2.195 20 Q HA 0.347 4.687 4.340 -0.000 0.000 0.250 20 Q C -2.015 173.949 176.000 -0.061 0.000 0.988 20 Q CA -1.502 54.283 55.803 -0.029 0.000 0.911 20 Q CB -0.052 28.677 28.738 -0.015 0.000 1.258 20 Q HN 0.509 nan 8.270 nan 0.000 0.475 21 P HA -0.086 nan 4.420 nan 0.000 0.220 21 P C 1.602 178.873 177.300 -0.049 0.000 1.148 21 P CA 2.108 65.180 63.100 -0.048 0.000 0.803 21 P CB 0.187 31.877 31.700 -0.017 0.000 0.782 22 Q N 0.281 120.059 119.800 -0.038 0.000 2.167 22 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 22 Q C 1.840 177.813 176.000 -0.046 0.000 0.970 22 Q CA 1.731 57.514 55.803 -0.035 0.000 0.855 22 Q CB -1.676 27.048 28.738 -0.024 0.000 0.911 22 Q HN 0.283 nan 8.270 nan 0.000 0.438 23 D N 0.002 120.369 120.400 -0.054 0.000 2.178 23 D HA -0.048 4.592 4.640 -0.000 0.000 0.202 23 D C 1.772 178.024 176.300 -0.079 0.000 0.974 23 D CA 0.891 54.856 54.000 -0.058 0.000 0.841 23 D CB 0.157 40.927 40.800 -0.049 0.000 0.953 23 D HN 0.457 nan 8.370 nan 0.000 0.478 24 L N 0.506 121.668 121.223 -0.101 0.000 2.313 24 L HA -0.094 4.246 4.340 -0.000 0.000 0.214 24 L C 2.692 179.513 176.870 -0.081 0.000 1.119 24 L CA 0.998 55.776 54.840 -0.103 0.000 0.809 24 L CB -0.128 41.851 42.059 -0.133 0.000 0.933 24 L HN -0.026 nan 8.230 nan 0.000 0.449 25 K N -0.167 120.194 120.400 -0.065 0.000 2.155 25 K HA -0.082 4.238 4.320 -0.000 0.000 0.203 25 K C 1.730 178.297 176.600 -0.055 0.000 1.052 25 K CA 1.560 57.814 56.287 -0.054 0.000 0.948 25 K CB -1.736 30.740 32.500 -0.040 0.000 0.728 25 K HN 0.535 nan 8.250 nan 0.000 0.448 26 D N 0.591 120.956 120.400 -0.058 0.000 2.183 26 D HA 0.072 4.712 4.640 -0.000 0.000 0.203 26 D C 2.025 178.279 176.300 -0.076 0.000 0.969 26 D CA 1.202 55.167 54.000 -0.058 0.000 0.842 26 D CB -0.320 40.450 40.800 -0.052 0.000 0.957 26 D HN 0.508 nan 8.370 nan 0.000 0.484 27 I N -0.212 120.297 120.570 -0.101 0.000 2.193 27 I HA -0.092 4.078 4.170 -0.000 0.000 0.240 27 I C 2.782 178.832 176.117 -0.111 0.000 1.084 27 I CA 0.575 61.793 61.300 -0.137 0.000 1.365 27 I CB -0.170 37.705 38.000 -0.210 0.000 1.064 27 I HN 0.194 nan 8.210 nan 0.000 0.410 28 L N 1.026 122.191 121.223 -0.097 0.000 1.989 28 L HA -0.299 4.041 4.340 -0.000 0.000 0.211 28 L C 3.081 179.914 176.870 -0.062 0.000 1.071 28 L CA 2.553 57.344 54.840 -0.083 0.000 0.749 28 L CB -0.820 41.190 42.059 -0.081 0.000 0.890 28 L HN 0.396 nan 8.230 nan 0.000 0.431 29 E N -0.693 119.475 120.200 -0.053 0.000 2.085 29 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 29 E C 2.070 178.649 176.600 -0.034 0.000 0.994 29 E CA 1.735 58.112 56.400 -0.038 0.000 0.801 29 E CB -0.957 28.724 29.700 -0.033 0.000 0.743 29 E HN 0.610 nan 8.360 nan 0.000 0.453 30 S N 0.775 116.449 115.700 -0.044 0.000 2.351 30 S HA -0.208 4.262 4.470 -0.000 0.000 0.220 30 S C 2.566 177.145 174.600 -0.035 0.000 1.035 30 S CA 2.155 60.330 58.200 -0.041 0.000 1.031 30 S CB -0.400 62.767 63.200 -0.055 0.000 0.928 30 S HN 0.853 nan 8.310 nan 0.000 0.433 31 S N 1.668 117.341 115.700 -0.045 0.000 2.370 31 S HA -0.226 4.244 4.470 -0.000 0.000 0.226 31 S C 1.814 176.407 174.600 -0.011 0.000 1.033 31 S CA 1.363 59.544 58.200 -0.032 0.000 1.011 31 S CB -0.666 62.506 63.200 -0.047 0.000 0.852 31 S HN 0.537 nan 8.310 nan 0.000 0.457 32 Q N 0.324 120.116 119.800 -0.014 0.000 2.291 32 Q HA 0.072 4.412 4.340 -0.000 0.000 0.205 32 Q C 2.383 178.387 176.000 0.008 0.000 0.970 32 Q CA 1.001 56.806 55.803 0.002 0.000 0.876 32 Q CB -0.087 28.648 28.738 -0.004 0.000 0.935 32 Q HN 0.661 nan 8.270 nan 0.000 0.455 33 R N 0.146 120.645 120.500 -0.002 0.000 2.080 33 R HA -0.023 4.317 4.340 -0.000 0.000 0.222 33 R C 1.476 177.779 176.300 0.004 0.000 1.107 33 R CA 1.164 57.265 56.100 0.001 0.000 0.980 33 R CB 0.294 30.590 30.300 -0.006 0.000 0.879 33 R HN 0.208 nan 8.270 nan 0.000 0.439 34 N N 0.337 119.038 118.700 0.002 0.000 2.336 34 N HA -0.057 4.683 4.740 -0.000 0.000 0.177 34 N C 1.088 176.607 175.510 0.016 0.000 1.018 34 N CA 0.756 53.809 53.050 0.005 0.000 0.878 34 N CB -0.305 38.182 38.487 -0.001 0.000 0.997 34 N HN 0.176 nan 8.380 nan 0.000 0.433 35 N N 1.436 120.148 118.700 0.021 0.000 2.120 35 N HA -0.043 4.697 4.740 -0.000 0.000 0.188 35 N C -1.018 174.516 175.510 0.040 0.000 1.024 35 N CA 1.008 54.078 53.050 0.034 0.000 0.852 35 N CB -1.431 37.081 38.487 0.042 0.000 1.003 35 N HN 0.230 nan 8.380 nan 0.000 0.424 36 P HA -0.088 nan 4.420 nan 0.000 0.215 36 P C 0.960 178.280 177.300 0.034 0.000 1.157 36 P CA 1.706 64.831 63.100 0.041 0.000 0.868 36 P CB -0.120 31.602 31.700 0.038 0.000 0.788 37 A N -0.814 122.022 122.820 0.027 0.000 2.125 37 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 37 A C 1.812 179.411 177.584 0.024 0.000 1.156 37 A CA 1.579 53.630 52.037 0.022 0.000 0.671 37 A CB -1.043 17.967 19.000 0.017 0.000 0.794 37 A HN 0.164 nan 8.150 nan 0.000 0.459 38 N N -1.423 117.294 118.700 0.028 0.000 2.236 38 N HA 0.180 4.920 4.740 -0.000 0.000 0.196 38 N C 1.081 176.614 175.510 0.038 0.000 1.114 38 N CA 0.935 54.003 53.050 0.030 0.000 0.859 38 N CB 0.629 39.135 38.487 0.031 0.000 0.982 38 N HN 0.573 nan 8.380 nan 0.000 0.493 39 G N 0.804 109.629 108.800 0.041 0.000 2.143 39 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.249 39 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.249 39 G C -0.116 174.820 174.900 0.061 0.000 0.981 39 G CA -0.293 44.835 45.100 0.048 0.000 0.665 39 G HN 0.187 nan 8.290 nan 0.000 0.528 40 I N 2.385 122.993 120.570 0.063 0.000 2.371 40 I HA 0.421 4.591 4.170 -0.000 0.000 0.290 40 I C 1.122 177.293 176.117 0.089 0.000 1.028 40 I CA 0.393 61.738 61.300 0.075 0.000 1.345 40 I CB 0.357 38.397 38.000 0.067 0.000 1.407 40 I HN 0.338 nan 8.210 nan 0.000 0.501 41 T N 2.141 116.761 114.554 0.109 0.000 2.926 41 T HA 0.962 5.312 4.350 -0.000 0.000 0.289 41 T C -0.033 174.750 174.700 0.139 0.000 1.054 41 T CA -0.684 61.504 62.100 0.146 0.000 1.015 41 T CB 2.680 71.646 68.868 0.164 0.000 1.167 41 T HN 0.963 nan 8.240 nan 0.000 0.526 42 G N -0.329 108.572 108.800 0.169 0.000 2.327 42 G HA2 0.463 4.423 3.960 -0.000 0.000 0.291 42 G HA3 0.463 4.423 3.960 -0.000 0.000 0.291 42 G C -2.583 172.312 174.900 -0.009 0.000 1.290 42 G CA -0.514 44.588 45.100 0.003 0.000 0.857 42 G HN 1.141 nan 8.290 nan 0.000 0.520 43 L N -0.624 120.466 121.223 -0.222 0.000 2.482 43 L HA 0.901 5.241 4.340 -0.000 0.000 0.263 43 L C -1.740 175.016 176.870 -0.190 0.000 0.957 43 L CA -0.891 53.839 54.840 -0.184 0.000 0.836 43 L CB 1.920 43.857 42.059 -0.202 0.000 1.324 43 L HN 0.937 nan 8.230 nan 0.000 0.406 44 L N 4.853 125.992 121.223 -0.141 0.000 2.333 44 L HA 0.733 5.073 4.340 -0.000 0.000 0.280 44 L C -1.164 175.690 176.870 -0.026 0.000 1.004 44 L CA 0.075 54.862 54.840 -0.087 0.000 0.820 44 L CB 1.393 43.402 42.059 -0.084 0.000 1.247 44 L HN 0.770 nan 8.230 nan 0.000 0.416 45 C N 4.257 123.585 119.300 0.047 0.000 2.382 45 C HA 0.514 4.974 4.460 -0.000 0.000 0.327 45 C C -0.748 174.374 174.990 0.220 0.000 1.250 45 C CA -0.714 58.369 59.018 0.108 0.000 1.707 45 C CB 0.777 28.608 27.740 0.151 0.000 2.272 45 C HN 0.728 nan 8.230 nan 0.000 0.506 46 Y N 1.882 122.211 120.300 0.048 0.000 2.341 46 Y HA 0.583 5.133 4.550 0.000 0.000 0.338 46 Y C -0.013 175.831 175.900 -0.094 0.000 0.965 46 Y CA -0.133 57.938 58.100 -0.048 0.000 1.108 46 Y CB 1.427 39.862 38.460 -0.041 0.000 1.180 46 Y HN 0.608 nan 8.280 nan 0.000 0.458 47 S N 5.228 120.553 115.700 -0.625 0.000 2.652 47 S HA 0.520 4.990 4.470 -0.000 0.000 0.252 47 S C -0.849 173.294 174.600 -0.760 0.000 1.219 47 S CA -0.506 57.380 58.200 -0.523 0.000 1.151 47 S CB -0.295 62.737 63.200 -0.281 0.000 1.080 47 S HN 0.995 nan 8.310 nan 0.000 0.481 48 K N 4.358 124.219 120.400 -0.897 0.000 2.511 48 K HA 0.169 4.489 4.320 -0.000 0.000 0.277 48 K C -1.940 174.396 176.600 -0.439 0.000 1.025 48 K CA -0.012 55.805 56.287 -0.783 0.000 1.112 48 K CB -0.996 31.306 32.500 -0.330 0.000 0.859 48 K HN 0.655 nan 8.250 nan 0.000 0.485 49 P HA 0.294 nan 4.420 nan 0.000 0.269 49 P C -0.410 176.624 177.300 -0.443 0.000 1.478 49 P CA 0.170 63.045 63.100 -0.375 0.000 1.045 49 P CB 0.389 32.000 31.700 -0.148 0.000 1.512 50 A N 0.219 122.742 122.820 -0.495 0.000 2.310 50 A HA 0.611 4.931 4.320 -0.000 0.000 0.299 50 A C -0.650 176.724 177.584 -0.351 0.000 1.147 50 A CA -0.372 51.468 52.037 -0.328 0.000 0.818 50 A CB 0.190 19.061 19.000 -0.216 0.000 1.096 50 A HN 0.063 nan 8.150 nan 0.000 0.495 51 F N 0.936 120.897 119.950 0.019 0.000 2.422 51 F HA 0.558 5.085 4.527 0.000 0.000 0.333 51 F C -0.028 175.720 175.800 -0.086 0.000 1.095 51 F CA -0.624 57.402 58.000 0.044 0.000 1.038 51 F CB 1.966 41.040 39.000 0.123 0.000 1.156 51 F HN 0.447 nan 8.300 nan 0.000 0.483 52 L N 3.888 125.165 121.223 0.090 0.000 2.404 52 L HA 0.454 4.794 4.340 -0.000 0.000 0.272 52 L C -1.167 175.598 176.870 -0.175 0.000 0.980 52 L CA -0.211 54.575 54.840 -0.091 0.000 0.836 52 L CB 1.637 43.673 42.059 -0.037 0.000 1.238 52 L HN 0.684 nan 8.230 nan 0.000 0.408 53 Q N 3.297 122.835 119.800 -0.437 0.000 2.356 53 Q HA 0.672 5.011 4.340 -0.000 0.000 0.270 53 Q C -1.973 173.858 176.000 -0.282 0.000 1.058 53 Q CA -0.716 54.868 55.803 -0.365 0.000 0.802 53 Q CB 2.762 31.265 28.738 -0.392 0.000 1.303 53 Q HN 0.626 nan 8.270 nan 0.000 0.444 54 V N 5.652 125.427 119.914 -0.232 0.000 2.483 54 V HA 0.586 4.706 4.120 -0.000 0.000 0.295 54 V C -1.265 174.763 176.094 -0.109 0.000 1.035 54 V CA -0.508 61.678 62.300 -0.190 0.000 0.896 54 V CB 1.284 32.894 31.823 -0.355 0.000 0.986 54 V HN 0.799 nan 8.190 nan 0.000 0.447 55 L N 6.389 127.620 121.223 0.012 0.000 2.341 55 L HA 0.673 5.013 4.340 -0.000 0.000 0.278 55 L C -0.323 176.601 176.870 0.089 0.000 1.005 55 L CA -0.404 54.475 54.840 0.065 0.000 0.818 55 L CB 1.957 44.087 42.059 0.118 0.000 1.259 55 L HN 0.629 nan 8.230 nan 0.000 0.418 56 E N 1.542 121.808 120.200 0.109 0.000 2.256 56 E HA 0.839 5.189 4.350 -0.000 0.000 0.267 56 E C -0.322 176.350 176.600 0.120 0.000 0.892 56 E CA -0.755 55.725 56.400 0.134 0.000 0.775 56 E CB 2.772 32.571 29.700 0.166 0.000 1.207 56 E HN 0.748 nan 8.360 nan 0.000 0.420 57 G N 1.221 110.096 108.800 0.125 0.000 2.324 57 G HA2 0.001 3.961 3.960 -0.000 0.000 0.293 57 G HA3 0.001 3.961 3.960 -0.000 0.000 0.293 57 G C -1.375 173.596 174.900 0.118 0.000 1.297 57 G CA -1.028 44.135 45.100 0.105 0.000 0.853 57 G HN 0.538 nan 8.290 nan 0.000 0.535 58 E N -0.542 119.709 120.200 0.084 0.000 2.452 58 E HA 0.153 4.503 4.350 -0.000 0.000 0.261 58 E C 1.655 178.279 176.600 0.040 0.000 0.987 58 E CA 0.217 56.659 56.400 0.071 0.000 0.926 58 E CB 0.808 30.534 29.700 0.043 0.000 0.934 58 E HN 0.718 nan 8.360 nan 0.000 0.452 59 C N 3.976 123.269 119.300 -0.011 0.000 2.385 59 C HA -0.262 4.198 4.460 -0.000 0.000 0.275 59 C C 2.603 177.490 174.990 -0.171 0.000 1.207 59 C CA 2.263 61.125 59.018 -0.259 0.000 1.760 59 C CB -1.262 26.139 27.740 -0.565 0.000 2.051 59 C HN 0.949 nan 8.230 nan 0.000 0.467 60 E N -0.831 119.311 120.200 -0.096 0.000 2.150 60 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 60 E C 1.920 178.515 176.600 -0.008 0.000 0.985 60 E CA 1.551 57.920 56.400 -0.052 0.000 0.814 60 E CB -0.569 29.110 29.700 -0.035 0.000 0.752 60 E HN 0.841 nan 8.360 nan 0.000 0.466 61 Q N -0.229 119.574 119.800 0.006 0.000 2.096 61 Q HA 0.017 4.357 4.340 -0.000 0.000 0.197 61 Q C 2.546 178.576 176.000 0.049 0.000 0.964 61 Q CA 1.267 57.087 55.803 0.029 0.000 0.838 61 Q CB -0.346 28.412 28.738 0.034 0.000 0.906 61 Q HN 0.492 nan 8.270 nan 0.000 0.444 62 V N 2.056 121.999 119.914 0.050 0.000 2.343 62 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 62 V C 1.747 177.899 176.094 0.097 0.000 1.051 62 V CA 2.042 64.386 62.300 0.074 0.000 1.036 62 V CB -0.731 31.143 31.823 0.085 0.000 0.654 62 V HN 0.383 nan 8.190 nan 0.000 0.451 63 N N -0.312 118.441 118.700 0.088 0.000 2.120 63 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 63 N C 2.016 177.702 175.510 0.294 0.000 1.024 63 N CA 1.227 54.407 53.050 0.216 0.000 0.852 63 N CB -0.180 38.398 38.487 0.153 0.000 1.003 63 N HN 0.437 nan 8.380 nan 0.000 0.424 64 E N 0.641 120.928 120.200 0.144 0.000 2.058 64 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 64 E C 1.480 178.136 176.600 0.094 0.000 0.997 64 E CA 1.408 57.871 56.400 0.104 0.000 0.801 64 E CB -0.204 29.525 29.700 0.048 0.000 0.746 64 E HN 0.309 nan 8.360 nan 0.000 0.450 65 T N 0.257 114.860 114.554 0.081 0.000 2.737 65 T HA -0.158 4.192 4.350 -0.000 0.000 0.265 65 T C 1.686 176.405 174.700 0.031 0.000 1.038 65 T CA 1.431 63.562 62.100 0.052 0.000 1.144 65 T CB -0.658 68.246 68.868 0.061 0.000 0.866 65 T HN 0.347 nan 8.240 nan 0.000 0.434 66 Y N 1.516 121.762 120.300 -0.089 0.000 2.128 66 Y HA -0.262 4.288 4.550 -0.000 0.000 0.284 66 Y C 2.611 178.331 175.900 -0.299 0.000 1.154 66 Y CA 1.650 59.598 58.100 -0.253 0.000 1.149 66 Y CB -0.244 38.004 38.460 -0.355 0.000 0.976 66 Y HN 0.347 nan 8.280 nan 0.000 0.505 67 H N -0.344 118.613 119.070 -0.189 0.000 2.524 67 H HA -0.050 4.506 4.556 -0.000 0.000 0.282 67 H C 2.220 177.415 175.328 -0.221 0.000 1.016 67 H CA 1.332 57.222 56.048 -0.264 0.000 1.270 67 H CB -0.049 29.664 29.762 -0.082 0.000 1.394 67 H HN 0.413 nan 8.280 nan 0.000 0.568 68 R N 0.895 121.350 120.500 -0.074 0.000 2.075 68 R HA -0.015 4.325 4.340 -0.000 0.000 0.226 68 R C 2.216 178.447 176.300 -0.115 0.000 1.114 68 R CA 0.607 56.667 56.100 -0.067 0.000 0.972 68 R CB -0.078 30.203 30.300 -0.032 0.000 0.869 68 R HN 0.120 nan 8.270 nan 0.000 0.437 69 I N 0.542 121.007 120.570 -0.175 0.000 2.208 69 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 69 I C 2.114 178.168 176.117 -0.104 0.000 1.097 69 I CA 0.983 62.191 61.300 -0.152 0.000 1.363 69 I CB -0.153 37.741 38.000 -0.177 0.000 1.051 69 I HN 0.045 nan 8.210 nan 0.000 0.413 70 V N 0.383 120.055 119.914 -0.402 0.000 2.568 70 V HA -0.311 3.809 4.120 -0.000 0.000 0.253 70 V C 2.202 178.198 176.094 -0.164 0.000 1.072 70 V CA 1.777 63.834 62.300 -0.404 0.000 1.084 70 V CB -0.669 30.802 31.823 -0.586 0.000 0.676 70 V HN 0.521 nan 8.190 nan 0.000 0.469 71 Q N -0.871 118.870 119.800 -0.098 0.000 2.444 71 Q HA -0.013 4.327 4.340 -0.000 0.000 0.206 71 Q C 0.780 176.790 176.000 0.017 0.000 0.948 71 Q CA -0.015 55.766 55.803 -0.037 0.000 0.946 71 Q CB 0.065 28.780 28.738 -0.037 0.000 1.027 71 Q HN 0.595 nan 8.270 nan 0.000 0.513 72 D N 0.461 120.905 120.400 0.074 0.000 2.389 72 D HA -0.005 4.635 4.640 -0.000 0.000 0.247 72 D C 0.741 177.138 176.300 0.162 0.000 1.128 72 D CA 0.464 54.516 54.000 0.086 0.000 0.884 72 D CB 1.142 41.943 40.800 0.000 0.000 1.194 72 D HN 0.295 nan 8.370 nan 0.000 0.441 73 E N 3.471 123.727 120.200 0.093 0.000 2.482 73 E HA -0.083 4.267 4.350 -0.000 0.000 0.196 73 E C 1.712 178.398 176.600 0.143 0.000 1.047 73 E CA 0.596 57.057 56.400 0.103 0.000 0.869 73 E CB -0.296 29.437 29.700 0.055 0.000 0.836 73 E HN 0.505 nan 8.360 nan 0.000 0.520 74 R N -0.646 119.942 120.500 0.147 0.000 2.317 74 R HA 0.192 4.532 4.340 -0.000 0.000 0.208 74 R C 0.516 177.017 176.300 0.335 0.000 0.914 74 R CA 0.660 56.857 56.100 0.162 0.000 1.060 74 R CB -0.072 30.260 30.300 0.053 0.000 1.015 74 R HN 0.855 nan 8.270 nan 0.000 0.498 75 H N -2.361 116.821 119.070 0.188 0.000 2.990 75 H HA 0.452 5.008 4.556 -0.000 0.000 0.336 75 H C -1.055 174.391 175.328 0.196 0.000 1.306 75 H CA -1.333 54.845 56.048 0.217 0.000 1.118 75 H CB 1.274 31.220 29.762 0.307 0.000 1.856 75 H HN 0.093 nan 8.280 nan 0.000 0.538 76 H N -2.304 116.790 119.070 0.040 0.000 2.918 76 H HA 0.486 5.042 4.556 -0.000 0.000 0.303 76 H C -0.708 174.589 175.328 -0.051 0.000 1.380 76 H CA -0.655 55.354 56.048 -0.065 0.000 1.134 76 H CB 0.912 30.678 29.762 0.007 0.000 1.842 76 H HN 0.724 nan 8.280 nan 0.000 0.533 77 S N 1.057 116.836 115.700 0.132 0.000 3.550 77 S HA -0.124 4.345 4.470 -0.000 0.000 0.372 77 S C -2.396 172.210 174.600 0.010 0.000 0.966 77 S CA 0.478 58.724 58.200 0.077 0.000 1.229 77 S CB -1.938 61.340 63.200 0.130 0.000 0.917 77 S HN 0.771 nan 8.310 nan 0.000 0.496 78 P HA 0.147 nan 4.420 nan 0.000 0.268 78 P C -0.446 176.921 177.300 0.113 0.000 1.205 78 P CA 0.250 63.373 63.100 0.038 0.000 0.771 78 P CB 0.491 32.148 31.700 -0.073 0.000 0.858 79 Q N 2.816 122.723 119.800 0.179 0.000 2.320 79 Q HA 0.413 4.753 4.340 -0.000 0.000 0.268 79 Q C 0.005 176.101 176.000 0.160 0.000 1.023 79 Q CA -0.685 55.199 55.803 0.134 0.000 0.744 79 Q CB 1.684 30.478 28.738 0.093 0.000 1.246 79 Q HN 0.495 nan 8.270 nan 0.000 0.462 80 I N 3.074 123.704 120.570 0.101 0.000 2.533 80 I HA -0.010 4.160 4.170 -0.000 0.000 0.284 80 I C 1.376 177.514 176.117 0.035 0.000 1.109 80 I CA 0.281 61.598 61.300 0.028 0.000 1.412 80 I CB 0.484 38.434 38.000 -0.083 0.000 1.396 80 I HN 0.606 nan 8.210 nan 0.000 0.543 81 I N 4.056 124.647 120.570 0.036 0.000 2.628 81 I HA 0.116 4.286 4.170 -0.000 0.000 0.255 81 I C 0.891 177.016 176.117 0.013 0.000 1.119 81 I CA 0.734 62.050 61.300 0.025 0.000 1.448 81 I CB 0.300 38.313 38.000 0.022 0.000 1.133 81 I HN 0.625 nan 8.210 nan 0.000 0.438 82 E N -0.469 119.734 120.200 0.005 0.000 2.352 82 E HA 0.331 4.681 4.350 -0.000 0.000 0.280 82 E C -1.978 174.620 176.600 -0.003 0.000 0.930 82 E CA -0.566 55.835 56.400 0.002 0.000 0.765 82 E CB 2.784 32.486 29.700 0.004 0.000 1.219 82 E HN 0.104 nan 8.360 nan 0.000 0.434 83 C N 6.048 125.353 119.300 0.009 0.000 2.607 83 C HA 0.827 5.287 4.460 -0.000 0.000 0.350 83 C C -1.383 173.631 174.990 0.040 0.000 1.101 83 C CA -0.315 58.731 59.018 0.048 0.000 1.282 83 C CB 0.078 27.855 27.740 0.062 0.000 1.825 83 C HN 0.784 nan 8.230 nan 0.000 0.460 84 M N 5.354 124.903 119.600 -0.084 0.000 2.562 84 M HA 0.629 5.109 4.480 -0.000 0.000 0.281 84 M C -3.143 172.677 176.300 -0.800 0.000 1.195 84 M CA -1.391 53.717 55.300 -0.320 0.000 0.888 84 M CB 1.570 34.069 32.600 -0.169 0.000 1.731 84 M HN 0.226 nan 8.290 nan 0.000 0.493 85 P HA 0.348 nan 4.420 nan 0.000 0.269 85 P C -1.057 176.030 177.300 -0.355 0.000 1.209 85 P CA -0.127 62.464 63.100 -0.848 0.000 0.776 85 P CB 0.303 31.724 31.700 -0.466 0.000 0.876 86 I N -1.143 119.301 120.570 -0.209 0.000 2.846 86 I HA 0.514 4.684 4.170 -0.000 0.000 0.307 86 I C 1.034 177.116 176.117 -0.058 0.000 1.053 86 I CA -1.214 60.026 61.300 -0.101 0.000 1.050 86 I CB 2.468 40.436 38.000 -0.054 0.000 1.239 86 I HN 0.062 nan 8.210 nan 0.000 0.439 87 R N 2.200 122.673 120.500 -0.045 0.000 2.115 87 R HA 0.061 4.401 4.340 -0.000 0.000 0.226 87 R C 0.184 176.470 176.300 -0.023 0.000 1.100 87 R CA 0.951 57.032 56.100 -0.032 0.000 0.980 87 R CB -0.366 29.915 30.300 -0.032 0.000 0.875 87 R HN 0.828 nan 8.270 nan 0.000 0.445 88 R N -0.845 119.640 120.500 -0.025 0.000 2.753 88 R HA 0.328 4.668 4.340 -0.000 0.000 0.272 88 R C -1.282 175.004 176.300 -0.024 0.000 1.034 88 R CA -0.825 55.261 56.100 -0.022 0.000 0.869 88 R CB 1.176 31.456 30.300 -0.033 0.000 1.264 88 R HN -0.210 nan 8.270 nan 0.000 0.481 89 R N 0.835 121.324 120.500 -0.017 0.000 2.641 89 R HA 0.179 4.519 4.340 -0.000 0.000 0.269 89 R C -0.046 176.198 176.300 -0.093 0.000 1.074 89 R CA 0.072 56.167 56.100 -0.007 0.000 1.133 89 R CB 0.546 30.856 30.300 0.018 0.000 1.029 89 R HN 0.724 nan 8.270 nan 0.000 0.488 90 N N -0.086 118.513 118.700 -0.168 0.000 2.332 90 N HA 0.085 4.825 4.740 -0.000 0.000 0.190 90 N C -0.235 174.880 175.510 -0.658 0.000 1.117 90 N CA 0.133 52.900 53.050 -0.471 0.000 0.883 90 N CB 0.551 38.601 38.487 -0.728 0.000 1.089 90 N HN 0.384 nan 8.380 nan 0.000 0.480 91 F N 1.493 121.401 119.950 -0.071 0.000 2.772 91 F HA 0.224 4.751 4.527 -0.000 0.000 0.302 91 F C 1.550 177.289 175.800 -0.101 0.000 1.136 91 F CA -0.352 57.597 58.000 -0.085 0.000 1.322 91 F CB 0.352 39.386 39.000 0.056 0.000 0.967 91 F HN 0.038 nan 8.300 nan 0.000 0.513 92 E N 0.642 120.816 120.200 -0.043 0.000 2.409 92 E HA -0.110 4.240 4.350 -0.000 0.000 0.198 92 E C 1.719 178.285 176.600 -0.057 0.000 1.024 92 E CA 1.247 57.636 56.400 -0.018 0.000 0.861 92 E CB -0.668 29.009 29.700 -0.040 0.000 0.788 92 E HN 0.442 nan 8.360 nan 0.000 0.521 93 V N -3.406 116.385 119.914 -0.204 0.000 3.461 93 V HA 0.129 4.249 4.120 -0.000 0.000 0.267 93 V C 0.241 176.277 176.094 -0.097 0.000 1.186 93 V CA -0.101 62.046 62.300 -0.255 0.000 1.154 93 V CB -0.798 30.734 31.823 -0.485 0.000 0.802 93 V HN 0.111 nan 8.190 nan 0.000 0.474 94 W N 1.229 122.574 121.300 0.075 0.000 2.554 94 W HA 0.573 5.233 4.660 -0.000 0.000 0.324 94 W C 1.371 177.923 176.519 0.054 0.000 1.018 94 W CA -0.707 56.676 57.345 0.064 0.000 1.243 94 W CB 1.342 30.846 29.460 0.074 0.000 1.345 94 W HN 0.208 nan 8.180 nan 0.000 0.441 95 S N 1.923 117.772 115.700 0.250 0.000 2.370 95 S HA -0.088 4.382 4.470 -0.000 0.000 0.226 95 S C 0.672 175.349 174.600 0.128 0.000 1.033 95 S CA 1.238 59.528 58.200 0.150 0.000 1.011 95 S CB 0.164 63.424 63.200 0.100 0.000 0.852 95 S HN 0.431 nan 8.310 nan 0.000 0.457 96 M N -0.410 119.257 119.600 0.112 0.000 2.562 96 M HA 0.616 5.096 4.480 -0.000 0.000 0.281 96 M C -2.052 174.204 176.300 -0.074 0.000 1.195 96 M CA -0.485 54.837 55.300 0.037 0.000 0.888 96 M CB 2.094 34.687 32.600 -0.011 0.000 1.731 96 M HN 0.198 nan 8.290 nan 0.000 0.493 97 Q N 1.582 121.264 119.800 -0.197 0.000 2.421 97 Q HA 0.961 5.301 4.340 -0.000 0.000 0.280 97 Q C -2.111 173.702 176.000 -0.310 0.000 1.085 97 Q CA -0.447 55.094 55.803 -0.436 0.000 0.807 97 Q CB 2.628 30.721 28.738 -1.074 0.000 1.405 97 Q HN 0.943 nan 8.270 nan 0.000 0.419 98 A N 3.263 125.916 122.820 -0.277 0.000 2.356 98 A HA 0.817 5.137 4.320 -0.000 0.000 0.310 98 A C -1.393 176.076 177.584 -0.192 0.000 1.075 98 A CA -0.561 51.368 52.037 -0.180 0.000 0.746 98 A CB 0.896 19.832 19.000 -0.105 0.000 1.221 98 A HN 0.543 nan 8.150 nan 0.000 0.443 99 I N 2.349 122.814 120.570 -0.174 0.000 2.498 99 I HA 0.405 4.575 4.170 -0.000 0.000 0.290 99 I C 0.378 176.466 176.117 -0.049 0.000 1.032 99 I CA -0.253 60.909 61.300 -0.230 0.000 1.073 99 I CB 1.551 39.256 38.000 -0.492 0.000 1.251 99 I HN 0.741 nan 8.210 nan 0.000 0.426 100 T N 3.037 117.598 114.554 0.012 0.000 2.799 100 T HA 0.673 5.023 4.350 -0.000 0.000 0.286 100 T C -0.346 174.399 174.700 0.075 0.000 0.973 100 T CA -0.619 61.540 62.100 0.098 0.000 1.035 100 T CB 1.593 70.546 68.868 0.141 0.000 0.932 100 T HN 0.253 nan 8.240 nan 0.000 0.469 101 V N 6.107 126.058 119.914 0.061 0.000 2.334 101 V HA 0.507 4.627 4.120 -0.000 0.000 0.281 101 V C 0.162 176.263 176.094 0.010 0.000 1.016 101 V CA -0.688 61.650 62.300 0.064 0.000 0.832 101 V CB 0.303 32.181 31.823 0.091 0.000 0.999 101 V HN 1.117 nan 8.190 nan 0.000 0.439 102 N N 1.948 120.668 118.700 0.033 0.000 3.506 102 N HA 0.309 5.049 4.740 -0.000 0.000 0.331 102 N C 0.171 175.695 175.510 0.024 0.000 1.631 102 N CA -0.732 52.322 53.050 0.007 0.000 0.786 102 N CB 1.401 39.894 38.487 0.009 0.000 2.023 102 N HN 0.217 nan 8.380 nan 0.000 0.621 103 D N -0.364 120.044 120.400 0.014 0.000 2.224 103 D HA 0.075 4.715 4.640 -0.000 0.000 0.205 103 D C 1.531 177.849 176.300 0.031 0.000 0.965 103 D CA 0.642 54.654 54.000 0.020 0.000 0.852 103 D CB 0.028 40.833 40.800 0.009 0.000 0.947 103 D HN 0.336 nan 8.370 nan 0.000 0.494 104 L N 0.283 121.527 121.223 0.035 0.000 2.552 104 L HA 0.104 4.444 4.340 -0.000 0.000 0.227 104 L C 0.858 177.761 176.870 0.055 0.000 1.146 104 L CA 0.464 55.329 54.840 0.041 0.000 0.858 104 L CB -1.038 41.045 42.059 0.041 0.000 0.969 104 L HN -0.116 nan 8.230 nan 0.000 0.451 105 S N 0.247 115.988 115.700 0.068 0.000 2.568 105 S HA 0.019 4.489 4.470 -0.000 0.000 0.282 105 S C 0.782 175.431 174.600 0.082 0.000 1.338 105 S CA -0.017 58.239 58.200 0.095 0.000 1.045 105 S CB 0.721 63.990 63.200 0.114 0.000 0.873 105 S HN 0.228 nan 8.310 nan 0.000 0.516 106 T N 3.104 117.712 114.554 0.090 0.000 2.939 106 T HA -0.025 4.325 4.350 -0.000 0.000 0.319 106 T C 1.536 176.279 174.700 0.072 0.000 1.082 106 T CA 0.019 62.160 62.100 0.068 0.000 1.133 106 T CB 0.252 69.155 68.868 0.057 0.000 1.019 106 T HN 0.565 nan 8.240 nan 0.000 0.548 107 E N 1.927 122.159 120.200 0.053 0.000 2.153 107 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 107 E C 2.108 178.745 176.600 0.061 0.000 0.988 107 E CA 0.956 57.387 56.400 0.051 0.000 0.811 107 E CB -0.019 29.702 29.700 0.035 0.000 0.746 107 E HN 0.715 nan 8.360 nan 0.000 0.466 108 Q N 0.848 120.685 119.800 0.061 0.000 2.096 108 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 108 Q C 2.240 178.307 176.000 0.110 0.000 0.982 108 Q CA 1.428 57.273 55.803 0.070 0.000 0.850 108 Q CB 0.149 28.921 28.738 0.056 0.000 0.901 108 Q HN 0.094 nan 8.270 nan 0.000 0.422 109 V N 1.154 121.150 119.914 0.137 0.000 2.307 109 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 109 V C 2.231 178.442 176.094 0.196 0.000 1.045 109 V CA 2.036 64.455 62.300 0.199 0.000 1.024 109 V CB -0.464 31.500 31.823 0.236 0.000 0.651 109 V HN 0.343 nan 8.190 nan 0.000 0.449 110 K N -0.172 120.312 120.400 0.139 0.000 2.044 110 K HA -0.192 4.128 4.320 -0.000 0.000 0.210 110 K C 2.147 178.808 176.600 0.102 0.000 1.049 110 K CA 2.021 58.374 56.287 0.111 0.000 0.927 110 K CB -0.531 32.015 32.500 0.077 0.000 0.713 110 K HN 0.450 nan 8.250 nan 0.000 0.443 111 T N 1.927 116.534 114.554 0.089 0.000 2.881 111 T HA -0.090 4.260 4.350 -0.000 0.000 0.270 111 T C 1.702 176.452 174.700 0.084 0.000 1.068 111 T CA 0.721 62.858 62.100 0.063 0.000 1.131 111 T CB -0.034 68.861 68.868 0.044 0.000 0.871 111 T HN 0.153 nan 8.240 nan 0.000 0.479 112 L N 0.782 122.101 121.223 0.161 0.000 2.044 112 L HA -0.070 4.270 4.340 -0.000 0.000 0.205 112 L C 2.525 179.621 176.870 0.377 0.000 1.075 112 L CA 1.137 56.141 54.840 0.273 0.000 0.747 112 L CB -0.377 41.886 42.059 0.340 0.000 0.903 112 L HN 0.145 nan 8.230 nan 0.000 0.435 113 V N -0.064 120.039 119.914 0.315 0.000 2.332 113 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 113 V C 2.391 178.530 176.094 0.075 0.000 1.055 113 V CA 1.532 63.904 62.300 0.120 0.000 1.038 113 V CB -0.476 31.358 31.823 0.019 0.000 0.651 113 V HN 0.334 nan 8.190 nan 0.000 0.450 114 L N -0.086 121.173 121.223 0.060 0.000 2.156 114 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 114 L C 2.367 179.210 176.870 -0.046 0.000 1.095 114 L CA 1.788 56.627 54.840 -0.002 0.000 0.770 114 L CB -0.874 41.178 42.059 -0.012 0.000 0.914 114 L HN 0.276 nan 8.230 nan 0.000 0.439 115 K N -1.597 118.759 120.400 -0.074 0.000 2.152 115 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 115 K C 1.115 177.467 176.600 -0.414 0.000 1.048 115 K CA 1.700 57.814 56.287 -0.288 0.000 0.933 115 K CB -0.069 32.171 32.500 -0.434 0.000 0.721 115 K HN 0.392 nan 8.250 nan 0.000 0.447 116 Y N -0.538 119.796 120.300 0.056 0.000 2.500 116 Y HA 0.136 4.686 4.550 0.000 0.000 0.246 116 Y C 0.297 176.196 175.900 -0.001 0.000 1.146 116 Y CA -0.518 57.612 58.100 0.049 0.000 1.230 116 Y CB 1.118 39.649 38.460 0.118 0.000 1.214 116 Y HN 0.033 nan 8.280 nan 0.000 0.526 117 S N -2.255 113.489 115.700 0.073 0.000 2.688 117 S HA 0.501 4.971 4.470 -0.000 0.000 0.275 117 S C 0.885 175.466 174.600 -0.032 0.000 1.175 117 S CA -0.316 57.900 58.200 0.027 0.000 0.818 117 S CB 0.912 64.118 63.200 0.011 0.000 1.157 117 S HN 0.081 nan 8.310 nan 0.000 0.482 118 G N -0.668 108.111 108.800 -0.035 0.000 2.484 118 G HA2 0.324 4.284 3.960 -0.000 0.000 0.218 118 G HA3 0.324 4.284 3.960 -0.000 0.000 0.218 118 G C -0.194 174.395 174.900 -0.519 0.000 1.130 118 G CA 0.515 45.473 45.100 -0.237 0.000 0.784 118 G HN 0.443 nan 8.290 nan 0.000 0.543 119 F N -2.794 117.133 119.950 -0.039 0.000 2.650 119 F HA 0.427 4.954 4.527 -0.000 0.000 0.320 119 F C 1.192 176.967 175.800 -0.043 0.000 1.091 119 F CA -0.776 57.201 58.000 -0.040 0.000 0.962 119 F CB 1.553 40.526 39.000 -0.046 0.000 1.363 119 F HN -0.250 nan 8.300 nan 0.000 0.482 120 T N -0.576 114.093 114.554 0.192 0.000 3.085 120 T HA -0.015 4.335 4.350 -0.000 0.000 0.263 120 T C 0.561 175.297 174.700 0.060 0.000 1.127 120 T CA 1.153 63.310 62.100 0.095 0.000 1.103 120 T CB -0.354 68.562 68.868 0.080 0.000 0.921 120 T HN 0.611 nan 8.240 nan 0.000 0.510 121 T N 0.845 115.432 114.554 0.056 0.000 2.829 121 T HA 0.545 4.895 4.350 -0.000 0.000 0.282 121 T C -0.303 174.357 174.700 -0.067 0.000 0.990 121 T CA -0.944 61.139 62.100 -0.028 0.000 1.028 121 T CB 1.082 69.906 68.868 -0.073 0.000 0.951 121 T HN 0.044 nan 8.240 nan 0.000 0.460 122 L N 4.578 125.720 121.223 -0.136 0.000 2.477 122 L HA 0.377 4.717 4.340 -0.000 0.000 0.272 122 L C 0.195 176.956 176.870 -0.181 0.000 1.157 122 L CA 0.430 55.140 54.840 -0.217 0.000 0.889 122 L CB -0.176 41.702 42.059 -0.302 0.000 1.158 122 L HN 0.714 nan 8.230 nan 0.000 0.473 123 R N 5.743 126.157 120.500 -0.144 0.000 2.487 123 R HA 0.291 4.631 4.340 -0.000 0.000 0.288 123 R C -2.111 174.136 176.300 -0.088 0.000 1.394 123 R CA -1.490 54.544 56.100 -0.109 0.000 1.155 123 R CB 0.925 31.182 30.300 -0.072 0.000 1.156 123 R HN 0.437 nan 8.270 nan 0.000 0.553 124 P HA -0.152 nan 4.420 nan 0.000 0.220 124 P C 1.232 178.513 177.300 -0.032 0.000 1.148 124 P CA 1.090 64.149 63.100 -0.069 0.000 0.803 124 P CB 0.288 31.951 31.700 -0.063 0.000 0.782 125 S N -0.812 114.872 115.700 -0.026 0.000 2.507 125 S HA 0.032 4.502 4.470 -0.000 0.000 0.235 125 S C 1.657 176.259 174.600 0.003 0.000 0.988 125 S CA 0.838 59.034 58.200 -0.007 0.000 0.944 125 S CB -0.919 62.276 63.200 -0.009 0.000 0.762 125 S HN 0.139 nan 8.310 nan 0.000 0.526 126 A N 0.343 123.164 122.820 0.003 0.000 2.535 126 A HA 0.663 4.983 4.320 -0.000 0.000 0.273 126 A C 0.307 177.905 177.584 0.022 0.000 1.267 126 A CA -0.544 51.506 52.037 0.022 0.000 0.940 126 A CB -0.109 18.919 19.000 0.046 0.000 1.101 126 A HN 0.531 nan 8.150 nan 0.000 0.521 127 M N 1.123 120.729 119.600 0.011 0.000 2.395 127 M HA 0.343 4.823 4.480 -0.000 0.000 0.307 127 M C -1.033 175.279 176.300 0.020 0.000 1.091 127 M CA -0.914 54.397 55.300 0.018 0.000 0.919 127 M CB 2.108 34.709 32.600 0.002 0.000 1.662 127 M HN 0.389 nan 8.290 nan 0.000 0.440 128 D N 2.168 122.586 120.400 0.030 0.000 2.383 128 D HA 0.306 4.946 4.640 -0.000 0.000 0.248 128 D C -2.203 174.110 176.300 0.023 0.000 1.170 128 D CA -1.665 52.351 54.000 0.027 0.000 0.977 128 D CB 0.270 41.088 40.800 0.030 0.000 1.120 128 D HN 0.163 nan 8.370 nan 0.000 0.481 129 P HA -0.178 nan 4.420 nan 0.000 0.216 129 P C 1.177 178.485 177.300 0.013 0.000 1.153 129 P CA 1.369 64.477 63.100 0.014 0.000 0.858 129 P CB 0.087 31.794 31.700 0.012 0.000 0.789 130 E N -0.305 119.905 120.200 0.017 0.000 2.110 130 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 130 E C 1.999 178.595 176.600 -0.008 0.000 0.988 130 E CA 1.114 57.521 56.400 0.013 0.000 0.804 130 E CB -0.139 29.579 29.700 0.029 0.000 0.745 130 E HN 0.306 nan 8.360 nan 0.000 0.458 131 Q N -0.369 119.443 119.800 0.021 0.000 2.079 131 Q HA -0.142 4.198 4.340 -0.000 0.000 0.200 131 Q C 2.445 178.410 176.000 -0.057 0.000 0.974 131 Q CA 1.566 57.379 55.803 0.017 0.000 0.840 131 Q CB -0.109 28.705 28.738 0.126 0.000 0.898 131 Q HN 0.363 nan 8.270 nan 0.000 0.430 132 C N 0.252 119.551 119.300 -0.002 0.000 2.413 132 C HA -0.152 4.308 4.460 -0.000 0.000 0.276 132 C C 2.585 177.599 174.990 0.041 0.000 1.236 132 C CA 0.644 59.680 59.018 0.030 0.000 1.735 132 C CB -0.946 26.805 27.740 0.018 0.000 2.031 132 C HN 0.522 nan 8.230 nan 0.000 0.474 133 L N 1.744 122.973 121.223 0.010 0.000 2.017 133 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 133 L C 2.068 178.930 176.870 -0.013 0.000 1.073 133 L CA 1.987 56.853 54.840 0.043 0.000 0.745 133 L CB -0.885 41.200 42.059 0.043 0.000 0.894 133 L HN 0.286 nan 8.230 nan 0.000 0.432 134 N N -0.802 117.796 118.700 -0.170 0.000 2.188 134 N HA -0.214 4.526 4.740 -0.000 0.000 0.184 134 N C 1.782 176.990 175.510 -0.504 0.000 1.018 134 N CA 1.631 54.464 53.050 -0.361 0.000 0.858 134 N CB -0.536 37.616 38.487 -0.559 0.000 0.989 134 N HN 0.518 nan 8.380 nan 0.000 0.426 135 F N 1.531 121.102 119.950 -0.632 0.000 2.102 135 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 135 F C 2.001 177.767 175.800 -0.057 0.000 1.105 135 F CA 1.110 58.928 58.000 -0.302 0.000 1.239 135 F CB -0.272 38.650 39.000 -0.131 0.000 0.991 135 F HN -0.080 nan 8.300 nan 0.000 0.474 136 L N 0.020 121.173 121.223 -0.116 0.000 2.083 136 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 136 L C 2.484 179.416 176.870 0.104 0.000 1.083 136 L CA 1.110 55.904 54.840 -0.077 0.000 0.752 136 L CB -0.749 41.354 42.059 0.074 0.000 0.899 136 L HN 0.278 nan 8.230 nan 0.000 0.433 137 L N -0.513 120.779 121.223 0.116 0.000 1.976 137 L HA -0.252 4.088 4.340 -0.000 0.000 0.209 137 L C 2.321 179.177 176.870 -0.023 0.000 1.071 137 L CA 1.346 56.201 54.840 0.024 0.000 0.746 137 L CB -0.656 41.360 42.059 -0.071 0.000 0.890 137 L HN 0.268 nan 8.230 nan 0.000 0.432 138 D N -0.078 120.288 120.400 -0.057 0.000 2.123 138 D HA -0.207 4.433 4.640 -0.000 0.000 0.196 138 D C 2.084 178.368 176.300 -0.027 0.000 0.992 138 D CA 1.308 55.302 54.000 -0.010 0.000 0.833 138 D CB -0.091 40.759 40.800 0.083 0.000 0.954 138 D HN 0.333 nan 8.370 nan 0.000 0.455 139 I N 0.177 120.631 120.570 -0.194 0.000 2.546 139 I HA -0.156 4.014 4.170 -0.000 0.000 0.255 139 I C 2.044 178.200 176.117 0.064 0.000 1.163 139 I CA 0.596 61.800 61.300 -0.162 0.000 1.457 139 I CB 0.123 37.781 38.000 -0.571 0.000 1.092 139 I HN -0.107 nan 8.210 nan 0.000 0.434 140 A N 0.676 123.575 122.820 0.131 0.000 1.877 140 A HA -0.273 4.047 4.320 -0.000 0.000 0.216 140 A C 2.384 180.160 177.584 0.321 0.000 1.186 140 A CA 1.867 54.147 52.037 0.406 0.000 0.620 140 A CB -0.647 18.643 19.000 0.484 0.000 0.822 140 A HN 0.406 nan 8.150 nan 0.000 0.443 141 K N 0.203 120.688 120.400 0.141 0.000 2.218 141 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 141 K C 1.594 178.269 176.600 0.126 0.000 1.046 141 K CA 1.801 58.138 56.287 0.082 0.000 0.933 141 K CB -0.374 32.142 32.500 0.027 0.000 0.728 141 K HN 0.746 nan 8.250 nan 0.000 0.454 142 I N -3.446 117.233 120.570 0.180 0.000 3.860 142 I HA 0.015 4.185 4.170 -0.000 0.000 0.319 142 I C 0.584 176.799 176.117 0.164 0.000 1.279 142 I CA 0.100 61.492 61.300 0.154 0.000 1.220 142 I CB 0.011 38.084 38.000 0.122 0.000 1.027 142 I HN -0.069 nan 8.210 nan 0.000 0.428 143 Y N 1.483 121.866 120.300 0.138 0.000 2.467 143 Y HA 0.332 4.882 4.550 -0.000 0.000 0.250 143 Y C 1.044 177.109 175.900 0.274 0.000 1.155 143 Y CA -0.434 57.755 58.100 0.148 0.000 1.249 143 Y CB 0.276 38.784 38.460 0.079 0.000 1.146 143 Y HN 0.154 nan 8.280 nan 0.000 0.524 144 E N 1.597 122.062 120.200 0.442 0.000 2.259 144 E HA 0.171 4.521 4.350 -0.000 0.000 0.281 144 E C -0.806 175.935 176.600 0.235 0.000 1.027 144 E CA -0.117 56.552 56.400 0.449 0.000 0.838 144 E CB 1.037 30.841 29.700 0.174 0.000 1.066 144 E HN 0.322 nan 8.360 nan 0.000 0.401 145 L N 0.000 121.371 121.223 0.246 0.000 2.949 145 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 145 L CA 0.000 55.108 54.840 0.447 0.000 0.813 145 L CB 0.000 42.225 42.059 0.277 0.000 0.961 145 L HN 0.000 nan 8.230 nan 0.000 0.502