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 2w4z_1_B DATA FIRST_RESID 1 DATA SEQUENCE ALGDTLTITL GGSGGTAKVL RKINQDGYTS EYYLPETSSS FRAKVRHTKE DATA SEQUENCE SVKPNQVQYE RHNVEFTETV YASGSTPEFV RQAYVVIRHK VGDVSATVSD DATA SEQUENCE LGEALSFYLN EALYGKLIGW ES 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.645 177.584 0.102 0.000 1.274 1 A CA 0.000 52.091 52.037 0.091 0.000 0.836 1 A CB 0.000 19.037 19.000 0.062 0.000 0.831 2 L N 0.432 121.741 121.223 0.144 0.000 2.478 2 L HA 0.364 4.704 4.340 0.000 0.000 0.223 2 L C 1.289 178.232 176.870 0.121 0.000 1.140 2 L CA 1.306 56.224 54.840 0.131 0.000 0.842 2 L CB 0.042 42.196 42.059 0.158 0.000 0.953 2 L HN 1.033 nan 8.230 nan 0.000 0.452 3 G N -0.540 108.351 108.800 0.152 0.000 2.406 3 G HA2 -0.194 3.766 3.960 0.000 0.000 0.680 3 G HA3 -0.194 3.766 3.960 0.000 0.000 0.680 3 G C -0.118 174.916 174.900 0.223 0.000 1.338 3 G CA -0.137 45.045 45.100 0.137 0.000 0.941 3 G HN 0.067 nan 8.290 nan 0.000 0.633 4 D N -0.827 119.673 120.400 0.166 0.000 2.234 4 D HA 0.030 4.670 4.640 0.000 0.000 0.205 4 D C 1.347 177.816 176.300 0.281 0.000 0.962 4 D CA 1.898 56.006 54.000 0.179 0.000 0.855 4 D CB 0.258 41.115 40.800 0.095 0.000 0.951 4 D HN 0.833 nan 8.370 nan 0.000 0.500 5 T N -1.724 112.959 114.554 0.216 0.000 2.926 5 T HA 0.624 4.974 4.350 0.000 0.000 0.289 5 T C -0.508 174.169 174.700 -0.040 0.000 1.054 5 T CA -0.954 61.248 62.100 0.169 0.000 1.015 5 T CB 2.475 71.379 68.868 0.060 0.000 1.167 5 T HN 0.026 nan 8.240 nan 0.000 0.526 6 L N 0.765 121.872 121.223 -0.192 0.000 2.470 6 L HA 0.593 4.933 4.340 0.000 0.000 0.268 6 L C -1.111 175.610 176.870 -0.247 0.000 0.964 6 L CA -0.457 54.153 54.840 -0.384 0.000 0.839 6 L CB 2.244 43.773 42.059 -0.883 0.000 1.276 6 L HN 0.898 nan 8.230 nan 0.000 0.403 7 T N 5.905 120.345 114.554 -0.191 0.000 2.749 7 T HA 0.514 4.864 4.350 0.000 0.000 0.287 7 T C -0.039 174.527 174.700 -0.223 0.000 0.970 7 T CA -0.117 61.872 62.100 -0.186 0.000 0.980 7 T CB 0.847 69.642 68.868 -0.121 0.000 0.924 7 T HN 0.344 nan 8.240 nan 0.000 0.456 8 I N 3.618 123.990 120.570 -0.330 0.000 2.307 8 I HA 0.198 4.368 4.170 0.000 0.000 0.289 8 I C 0.316 176.289 176.117 -0.239 0.000 1.021 8 I CA -0.462 60.607 61.300 -0.385 0.000 1.224 8 I CB 1.017 38.653 38.000 -0.606 0.000 1.376 8 I HN 0.532 nan 8.210 nan 0.000 0.470 9 T N 7.634 122.124 114.554 -0.108 0.000 2.891 9 T HA 0.389 4.739 4.350 0.000 0.000 0.315 9 T C 0.279 174.953 174.700 -0.044 0.000 1.054 9 T CA -0.504 61.548 62.100 -0.080 0.000 0.958 9 T CB -0.007 68.839 68.868 -0.036 0.000 1.008 9 T HN 0.295 nan 8.240 nan 0.000 0.521 10 L N 2.426 123.602 121.223 -0.077 0.000 2.499 10 L HA 0.337 4.677 4.340 0.000 0.000 0.273 10 L C 1.539 178.404 176.870 -0.010 0.000 1.195 10 L CA 0.331 55.153 54.840 -0.031 0.000 0.882 10 L CB 0.033 42.068 42.059 -0.040 0.000 1.133 10 L HN 0.950 nan 8.230 nan 0.000 0.483 11 G N 1.739 110.543 108.800 0.007 0.000 2.143 11 G HA2 0.009 3.969 3.960 0.000 0.000 0.249 11 G HA3 0.009 3.969 3.960 0.000 0.000 0.249 11 G C 0.589 175.503 174.900 0.023 0.000 0.981 11 G CA 0.074 45.182 45.100 0.012 0.000 0.665 11 G HN 1.499 nan 8.290 nan 0.000 0.528 12 G N -1.058 107.761 108.800 0.032 0.000 2.568 12 G HA2 0.215 4.175 3.960 0.000 0.000 0.222 12 G HA3 0.215 4.175 3.960 0.000 0.000 0.222 12 G C 1.056 175.975 174.900 0.031 0.000 1.321 12 G CA 1.212 46.339 45.100 0.045 0.000 0.893 12 G HN 1.960 nan 8.290 nan 0.000 0.569 13 S N 0.531 116.252 115.700 0.034 0.000 2.805 13 S HA 0.303 4.773 4.470 0.000 0.000 0.230 13 S C 2.007 176.614 174.600 0.013 0.000 0.968 13 S CA 1.191 59.405 58.200 0.023 0.000 0.976 13 S CB -0.243 62.975 63.200 0.029 0.000 0.787 13 S HN 1.980 nan 8.310 nan 0.000 0.533 14 G N 1.006 109.812 108.800 0.011 0.000 2.456 14 G HA2 0.514 4.474 3.960 0.000 0.000 0.213 14 G HA3 0.514 4.474 3.960 0.000 0.000 0.213 14 G C 0.636 175.532 174.900 -0.006 0.000 1.215 14 G CA 0.335 45.437 45.100 0.004 0.000 0.805 14 G HN 1.050 nan 8.290 nan 0.000 0.537 15 G N -2.787 106.005 108.800 -0.014 0.000 2.325 15 G HA2 0.461 4.421 3.960 0.000 0.000 0.295 15 G HA3 0.461 4.421 3.960 0.000 0.000 0.295 15 G C -0.448 174.425 174.900 -0.044 0.000 1.274 15 G CA 0.599 45.682 45.100 -0.027 0.000 0.857 15 G HN 0.973 nan 8.290 nan 0.000 0.499 16 T N -1.190 113.329 114.554 -0.058 0.000 3.645 16 T HA 0.139 4.489 4.350 0.000 0.000 0.400 16 T C 0.264 174.884 174.700 -0.132 0.000 0.764 16 T CA 1.100 63.148 62.100 -0.087 0.000 2.104 16 T CB -1.784 67.040 68.868 -0.074 0.000 1.737 16 T HN 2.176 nan 8.240 nan 0.000 0.763 17 A N 2.333 125.076 122.820 -0.129 0.000 2.328 17 A HA 0.609 4.929 4.320 0.000 0.000 0.284 17 A C 0.396 177.846 177.584 -0.224 0.000 1.160 17 A CA -0.481 51.460 52.037 -0.159 0.000 0.818 17 A CB 0.575 19.507 19.000 -0.113 0.000 1.087 17 A HN 0.317 nan 8.150 nan 0.000 0.504 18 K N 2.621 122.830 120.400 -0.319 0.000 2.339 18 K HA 0.387 4.707 4.320 0.000 0.000 0.264 18 K C -1.103 175.319 176.600 -0.296 0.000 0.986 18 K CA -0.478 55.564 56.287 -0.408 0.000 0.866 18 K CB 1.668 33.700 32.500 -0.781 0.000 1.103 18 K HN 0.365 nan 8.250 nan 0.000 0.441 19 V N 5.546 125.338 119.914 -0.203 0.000 2.334 19 V HA 0.236 4.356 4.120 0.000 0.000 0.267 19 V C 0.529 176.564 176.094 -0.099 0.000 1.040 19 V CA -0.684 61.533 62.300 -0.138 0.000 0.866 19 V CB 0.286 32.055 31.823 -0.089 0.000 1.019 19 V HN 0.488 nan 8.190 nan 0.000 0.468 20 L N 5.211 126.386 121.223 -0.080 0.000 2.399 20 L HA 0.596 4.936 4.340 0.000 0.000 0.266 20 L C 0.470 177.427 176.870 0.145 0.000 1.114 20 L CA -0.645 54.211 54.840 0.027 0.000 0.804 20 L CB 0.706 42.811 42.059 0.077 0.000 1.146 20 L HN 0.475 nan 8.230 nan 0.000 0.451 21 R N 1.479 122.084 120.500 0.176 0.000 2.474 21 R HA 0.305 4.645 4.340 0.000 0.000 0.295 21 R C -0.303 176.109 176.300 0.186 0.000 0.980 21 R CA -0.850 55.358 56.100 0.180 0.000 0.934 21 R CB 1.622 31.983 30.300 0.102 0.000 1.101 21 R HN 0.491 nan 8.270 nan 0.000 0.469 22 K N 1.875 122.320 120.400 0.075 0.000 2.412 22 K HA 0.007 4.327 4.320 0.000 0.000 0.281 22 K C 0.568 177.075 176.600 -0.156 0.000 1.027 22 K CA 0.086 56.173 56.287 -0.333 0.000 0.989 22 K CB 0.522 32.834 32.500 -0.314 0.000 0.935 22 K HN 0.319 nan 8.250 nan 0.000 0.475 23 I N 2.641 123.100 120.570 -0.186 0.000 4.312 23 I HA 0.136 4.306 4.170 0.000 0.000 0.324 23 I C -0.108 175.950 176.117 -0.099 0.000 1.298 23 I CA 0.280 61.534 61.300 -0.077 0.000 1.231 23 I CB 0.197 38.192 38.000 -0.008 0.000 1.152 23 I HN 0.684 nan 8.210 nan 0.000 0.421 24 N N 0.569 119.181 118.700 -0.147 0.000 3.043 24 N HA 0.265 5.005 4.740 0.000 0.000 0.243 24 N C -1.846 173.589 175.510 -0.124 0.000 1.347 24 N CA -0.244 52.739 53.050 -0.111 0.000 0.896 24 N CB 1.308 39.745 38.487 -0.085 0.000 1.501 24 N HN -0.159 nan 8.380 nan 0.000 0.504 25 Q N 2.541 122.289 119.800 -0.088 0.000 2.444 25 Q HA 0.429 4.769 4.340 0.000 0.000 0.239 25 Q C -2.447 173.513 176.000 -0.067 0.000 0.853 25 Q CA -0.404 55.356 55.803 -0.071 0.000 0.856 25 Q CB 0.862 29.558 28.738 -0.069 0.000 1.413 25 Q HN 0.457 nan 8.270 nan 0.000 0.437 26 D N 2.382 122.746 120.400 -0.061 0.000 2.756 26 D HA 0.582 5.222 4.640 0.000 0.000 0.226 26 D C -0.043 176.206 176.300 -0.085 0.000 1.186 26 D CA 0.316 54.268 54.000 -0.080 0.000 0.845 26 D CB 1.867 42.633 40.800 -0.057 0.000 1.610 26 D HN 0.853 nan 8.370 nan 0.000 0.465 27 G N 1.902 110.600 108.800 -0.170 0.000 2.395 27 G HA2 -0.338 3.622 3.960 0.000 0.000 0.292 27 G HA3 -0.338 3.622 3.960 0.000 0.000 0.292 27 G C 0.094 174.982 174.900 -0.021 0.000 0.953 27 G CA 0.691 45.687 45.100 -0.174 0.000 1.207 27 G HN 0.622 nan 8.290 nan 0.000 0.503 28 Y N -3.195 117.157 120.300 0.087 0.000 3.234 28 Y HA -0.202 4.348 4.550 0.000 0.000 0.207 28 Y C 0.980 176.988 175.900 0.180 0.000 1.316 28 Y CA 0.984 59.180 58.100 0.159 0.000 1.309 28 Y CB -2.052 36.518 38.460 0.184 0.000 1.408 28 Y HN 0.589 nan 8.280 nan 0.000 0.544 29 T N 0.252 114.904 114.554 0.163 0.000 3.032 29 T HA 0.617 4.967 4.350 0.000 0.000 0.312 29 T C -0.406 174.330 174.700 0.061 0.000 1.078 29 T CA -0.743 61.423 62.100 0.110 0.000 1.028 29 T CB 1.931 70.838 68.868 0.065 0.000 1.091 29 T HN 0.116 nan 8.240 nan 0.000 0.457 30 S N 2.059 117.807 115.700 0.080 0.000 2.566 30 S HA 0.697 5.167 4.470 0.000 0.000 0.298 30 S C -1.008 173.596 174.600 0.007 0.000 1.083 30 S CA -0.835 57.368 58.200 0.005 0.000 0.978 30 S CB 2.144 65.382 63.200 0.063 0.000 1.073 30 S HN 0.761 nan 8.310 nan 0.000 0.491 31 E N 1.016 121.111 120.200 -0.175 0.000 2.275 31 E HA 0.488 4.838 4.350 0.000 0.000 0.270 31 E C -1.930 174.533 176.600 -0.228 0.000 0.882 31 E CA -0.455 55.912 56.400 -0.056 0.000 0.758 31 E CB 1.004 30.684 29.700 -0.034 0.000 1.195 31 E HN 0.566 nan 8.360 nan 0.000 0.419 32 Y N 2.119 122.478 120.300 0.099 0.000 2.509 32 Y HA 0.573 5.123 4.550 0.000 0.000 0.341 32 Y C -0.802 175.218 175.900 0.200 0.000 1.038 32 Y CA -0.801 57.368 58.100 0.116 0.000 1.089 32 Y CB 1.548 40.053 38.460 0.075 0.000 1.241 32 Y HN 0.496 nan 8.280 nan 0.000 0.468 33 Y N 1.893 122.290 120.300 0.161 0.000 2.581 33 Y HA 0.659 5.209 4.550 0.000 0.000 0.337 33 Y C -2.184 173.778 175.900 0.104 0.000 1.108 33 Y CA -1.753 56.415 58.100 0.114 0.000 1.033 33 Y CB 1.698 40.202 38.460 0.073 0.000 1.318 33 Y HN 0.658 nan 8.280 nan 0.000 0.459 34 L N 8.436 129.369 121.223 -0.484 0.000 2.617 34 L HA 0.431 4.771 4.340 0.000 0.000 0.259 34 L C -3.072 173.448 176.870 -0.583 0.000 0.995 34 L CA -1.593 52.979 54.840 -0.447 0.000 0.899 34 L CB 2.348 44.322 42.059 -0.142 0.000 1.181 34 L HN 0.490 nan 8.230 nan 0.000 0.437 35 P HA 0.213 nan 4.420 nan 0.000 0.275 35 P C -0.476 176.781 177.300 -0.072 0.000 1.227 35 P CA 0.022 62.924 63.100 -0.330 0.000 0.781 35 P CB 1.925 33.521 31.700 -0.173 0.000 0.906 36 E N 0.406 120.639 120.200 0.055 0.000 2.444 36 E HA 0.046 4.396 4.350 0.000 0.000 0.209 36 E C 0.615 177.277 176.600 0.102 0.000 0.806 36 E CA 0.432 56.877 56.400 0.074 0.000 1.240 36 E CB 0.937 30.708 29.700 0.117 0.000 1.238 36 E HN 0.606 nan 8.360 nan 0.000 0.591 37 T N -1.104 113.565 114.554 0.191 0.000 5.591 37 T HA -0.122 4.228 4.350 0.000 0.000 0.272 37 T C 0.586 175.441 174.700 0.257 0.000 2.186 37 T CA 0.868 63.071 62.100 0.172 0.000 3.722 37 T CB -1.359 67.562 68.868 0.088 0.000 0.465 37 T HN 0.154 nan 8.240 nan 0.000 0.406 38 S N 0.977 116.762 115.700 0.142 0.000 2.578 38 S HA 0.610 5.080 4.470 0.000 0.000 0.228 38 S C 0.510 174.931 174.600 -0.298 0.000 1.022 38 S CA 0.746 59.002 58.200 0.094 0.000 0.967 38 S CB 0.821 64.041 63.200 0.033 0.000 0.914 38 S HN 1.416 nan 8.310 nan 0.000 0.515 39 S N 0.961 116.341 115.700 -0.533 0.000 2.636 39 S HA 0.769 5.239 4.470 0.000 0.000 0.268 39 S C -1.073 173.109 174.600 -0.696 0.000 1.159 39 S CA -0.247 57.361 58.200 -0.986 0.000 0.815 39 S CB 1.332 64.118 63.200 -0.690 0.000 1.130 39 S HN 0.799 nan 8.310 nan 0.000 0.471 40 S N 0.101 115.378 115.700 -0.705 0.000 2.564 40 S HA 0.859 5.329 4.470 0.000 0.000 0.274 40 S C -1.596 172.717 174.600 -0.479 0.000 1.124 40 S CA -0.810 57.202 58.200 -0.314 0.000 0.869 40 S CB 0.830 64.052 63.200 0.036 0.000 1.105 40 S HN 0.637 nan 8.310 nan 0.000 0.472 41 F N 0.799 120.675 119.950 -0.123 0.000 2.522 41 F HA 0.778 5.305 4.527 0.000 0.000 0.324 41 F C 0.496 176.338 175.800 0.071 0.000 1.077 41 F CA -0.697 57.266 58.000 -0.063 0.000 0.944 41 F CB 2.083 41.001 39.000 -0.137 0.000 1.175 41 F HN 0.775 nan 8.300 nan 0.000 0.468 42 R N 1.459 122.111 120.500 0.254 0.000 2.651 42 R HA 0.871 5.211 4.340 0.000 0.000 0.278 42 R C -1.975 174.457 176.300 0.221 0.000 1.010 42 R CA -0.714 55.550 56.100 0.274 0.000 0.896 42 R CB 1.884 32.332 30.300 0.246 0.000 1.211 42 R HN 0.842 nan 8.270 nan 0.000 0.456 43 A N 3.599 126.571 122.820 0.254 0.000 2.386 43 A HA 0.654 4.974 4.320 0.000 0.000 0.311 43 A C -1.346 176.443 177.584 0.341 0.000 1.068 43 A CA -0.811 51.414 52.037 0.313 0.000 0.743 43 A CB 1.632 20.756 19.000 0.207 0.000 1.258 43 A HN 0.692 nan 8.150 nan 0.000 0.429 44 K N 0.919 121.494 120.400 0.292 0.000 2.427 44 K HA 0.640 4.960 4.320 0.000 0.000 0.252 44 K C -1.599 175.104 176.600 0.171 0.000 0.931 44 K CA -0.656 55.755 56.287 0.208 0.000 0.793 44 K CB 2.678 35.243 32.500 0.109 0.000 1.211 44 K HN 0.395 nan 8.250 nan 0.000 0.426 45 V N 3.464 123.469 119.914 0.152 0.000 2.483 45 V HA 0.486 4.606 4.120 0.000 0.000 0.297 45 V C -0.770 175.294 176.094 -0.050 0.000 1.027 45 V CA -0.875 61.460 62.300 0.059 0.000 0.855 45 V CB 1.483 33.386 31.823 0.134 0.000 0.995 45 V HN 0.706 nan 8.190 nan 0.000 0.424 46 R N 3.103 123.501 120.500 -0.169 0.000 2.744 46 R HA 0.725 5.065 4.340 0.000 0.000 0.279 46 R C -1.114 174.997 176.300 -0.314 0.000 0.977 46 R CA -0.758 55.245 56.100 -0.161 0.000 0.906 46 R CB 1.861 32.135 30.300 -0.044 0.000 1.197 46 R HN 0.710 nan 8.270 nan 0.000 0.463 47 H N 0.356 119.530 119.070 0.174 0.000 2.637 47 H HA 0.577 5.133 4.556 0.000 0.000 0.363 47 H C -0.640 174.719 175.328 0.051 0.000 1.131 47 H CA -0.641 55.507 56.048 0.167 0.000 1.183 47 H CB 2.565 32.464 29.762 0.229 0.000 1.637 47 H HN 0.533 nan 8.280 nan 0.000 0.531 48 T N 2.019 116.607 114.554 0.056 0.000 2.900 48 T HA 0.332 4.682 4.350 0.000 0.000 0.303 48 T C -0.352 174.301 174.700 -0.078 0.000 1.142 48 T CA -0.971 61.123 62.100 -0.010 0.000 1.007 48 T CB 2.333 71.189 68.868 -0.020 0.000 1.156 48 T HN 0.334 nan 8.240 nan 0.000 0.490 49 K N 1.879 122.241 120.400 -0.062 0.000 2.449 49 K HA 0.318 4.638 4.320 0.000 0.000 0.257 49 K C -0.328 176.248 176.600 -0.041 0.000 0.989 49 K CA -0.489 55.753 56.287 -0.074 0.000 0.916 49 K CB 1.409 33.863 32.500 -0.077 0.000 1.136 49 K HN 0.569 nan 8.250 nan 0.000 0.439 50 E N 1.243 121.425 120.200 -0.030 0.000 2.442 50 E HA -0.044 4.306 4.350 0.000 0.000 0.262 50 E C -0.204 176.399 176.600 0.004 0.000 1.004 50 E CA 0.011 56.411 56.400 -0.001 0.000 0.928 50 E CB 0.537 30.258 29.700 0.034 0.000 0.937 50 E HN 0.533 nan 8.360 nan 0.000 0.446 51 S N 1.539 117.243 115.700 0.006 0.000 2.811 51 S HA -0.033 4.437 4.470 0.000 0.000 0.325 51 S C 0.303 174.909 174.600 0.010 0.000 1.224 51 S CA -0.719 57.484 58.200 0.006 0.000 1.125 51 S CB 0.042 63.245 63.200 0.006 0.000 0.867 51 S HN 0.296 nan 8.310 nan 0.000 0.512 52 V N 4.693 124.607 119.914 0.000 0.000 2.673 52 V HA 0.142 4.262 4.120 0.000 0.000 0.303 52 V C 0.671 176.766 176.094 0.003 0.000 1.046 52 V CA 0.498 62.797 62.300 -0.003 0.000 1.126 52 V CB 0.387 32.203 31.823 -0.013 0.000 0.934 52 V HN 0.909 nan 8.190 nan 0.000 0.487 53 K N 6.352 126.756 120.400 0.006 0.000 2.400 53 K HA 0.473 4.793 4.320 0.000 0.000 0.246 53 K C -1.732 174.870 176.600 0.003 0.000 0.995 53 K CA -1.593 54.699 56.287 0.007 0.000 0.840 53 K CB 1.945 34.454 32.500 0.015 0.000 1.293 53 K HN 0.308 nan 8.250 nan 0.000 0.445 54 P HA -0.267 nan 4.420 nan 0.000 0.203 54 P C -0.022 177.278 177.300 -0.001 0.000 1.087 54 P CA 1.519 64.619 63.100 0.000 0.000 0.952 54 P CB 0.053 31.754 31.700 0.002 0.000 0.758 55 N N 0.990 119.692 118.700 0.002 0.000 3.209 55 N HA 0.074 4.814 4.740 0.000 0.000 0.309 55 N C -0.514 175.000 175.510 0.006 0.000 1.384 55 N CA 0.119 53.170 53.050 0.002 0.000 1.173 55 N CB -0.064 38.425 38.487 0.003 0.000 1.460 55 N HN 0.250 nan 8.380 nan 0.000 0.534 56 Q N -1.196 118.607 119.800 0.005 0.000 2.575 56 Q HA 0.368 4.709 4.340 0.000 0.000 0.290 56 Q C -0.585 175.411 176.000 -0.006 0.000 0.963 56 Q CA -0.681 55.130 55.803 0.015 0.000 0.783 56 Q CB 1.047 29.810 28.738 0.040 0.000 1.467 56 Q HN -0.165 nan 8.270 nan 0.000 0.402 57 V N 1.355 121.262 119.914 -0.012 0.000 2.740 57 V HA 0.119 4.239 4.120 0.000 0.000 0.303 57 V C -0.011 175.986 176.094 -0.163 0.000 1.054 57 V CA -0.080 62.144 62.300 -0.127 0.000 1.106 57 V CB 0.910 32.608 31.823 -0.207 0.000 0.957 57 V HN 0.703 nan 8.190 nan 0.000 0.486 58 Q N 2.859 122.505 119.800 -0.257 0.000 2.271 58 Q HA 0.446 4.786 4.340 0.000 0.000 0.258 58 Q C -1.771 173.997 176.000 -0.388 0.000 0.936 58 Q CA -0.553 55.135 55.803 -0.192 0.000 0.909 58 Q CB 1.181 29.847 28.738 -0.119 0.000 1.253 58 Q HN 0.687 nan 8.270 nan 0.000 0.440 59 Y N 1.188 121.424 120.300 -0.108 0.000 2.457 59 Y HA 0.387 4.937 4.550 0.000 0.000 0.333 59 Y C -0.012 175.747 175.900 -0.236 0.000 1.119 59 Y CA -0.713 57.282 58.100 -0.174 0.000 1.143 59 Y CB 1.794 40.173 38.460 -0.135 0.000 1.230 59 Y HN 0.576 nan 8.280 nan 0.000 0.469 60 E N 1.722 121.769 120.200 -0.255 0.000 2.221 60 E HA 0.536 4.886 4.350 0.000 0.000 0.268 60 E C -1.013 175.363 176.600 -0.372 0.000 0.933 60 E CA -1.227 54.961 56.400 -0.353 0.000 0.809 60 E CB 2.647 32.065 29.700 -0.469 0.000 1.190 60 E HN 0.414 nan 8.360 nan 0.000 0.406 61 R N 2.116 122.372 120.500 -0.408 0.000 2.538 61 R HA 0.272 4.612 4.340 0.000 0.000 0.292 61 R C -1.412 174.647 176.300 -0.401 0.000 1.008 61 R CA -0.522 55.394 56.100 -0.306 0.000 0.896 61 R CB 0.994 31.219 30.300 -0.126 0.000 1.187 61 R HN 0.604 nan 8.270 nan 0.000 0.440 62 H N 2.535 121.686 119.070 0.136 0.000 2.495 62 H HA 0.334 4.890 4.556 0.000 0.000 0.348 62 H C -0.929 174.421 175.328 0.037 0.000 1.113 62 H CA -0.873 55.242 56.048 0.112 0.000 1.195 62 H CB 2.223 32.115 29.762 0.216 0.000 1.521 62 H HN 0.597 nan 8.280 nan 0.000 0.509 63 N N 1.551 120.289 118.700 0.062 0.000 2.260 63 N HA 0.402 5.142 4.740 0.000 0.000 0.293 63 N C -1.899 173.615 175.510 0.007 0.000 1.058 63 N CA -0.510 52.560 53.050 0.034 0.000 0.824 63 N CB 1.908 40.383 38.487 -0.019 0.000 1.551 63 N HN 0.230 nan 8.380 nan 0.000 0.475 64 V N 2.202 122.137 119.914 0.035 0.000 2.577 64 V HA 0.516 4.636 4.120 0.000 0.000 0.303 64 V C -0.823 175.286 176.094 0.025 0.000 1.042 64 V CA -0.713 61.597 62.300 0.017 0.000 0.872 64 V CB 1.546 33.343 31.823 -0.043 0.000 0.998 64 V HN 0.757 nan 8.190 nan 0.000 0.423 65 E N 4.420 124.678 120.200 0.097 0.000 2.260 65 E HA 0.470 4.820 4.350 0.000 0.000 0.266 65 E C -2.021 174.815 176.600 0.393 0.000 0.887 65 E CA -0.542 55.963 56.400 0.174 0.000 0.777 65 E CB 1.614 31.373 29.700 0.098 0.000 1.205 65 E HN 0.394 nan 8.360 nan 0.000 0.414 66 F N 1.785 121.814 119.950 0.132 0.000 2.421 66 F HA 0.467 4.994 4.527 0.000 0.000 0.337 66 F C 0.315 176.179 175.800 0.106 0.000 1.105 66 F CA -0.766 57.303 58.000 0.115 0.000 1.049 66 F CB 2.024 41.081 39.000 0.095 0.000 1.139 66 F HN 0.228 nan 8.300 nan 0.000 0.479 67 T N 2.263 116.974 114.554 0.262 0.000 2.971 67 T HA 0.272 4.622 4.350 0.000 0.000 0.304 67 T C -0.966 173.728 174.700 -0.011 0.000 1.038 67 T CA -0.813 61.360 62.100 0.122 0.000 1.007 67 T CB 2.233 71.158 68.868 0.094 0.000 1.055 67 T HN 0.520 nan 8.240 nan 0.000 0.451 68 E N 2.040 122.156 120.200 -0.139 0.000 2.176 68 E HA 0.445 4.795 4.350 0.000 0.000 0.267 68 E C -1.007 175.329 176.600 -0.439 0.000 0.893 68 E CA -0.608 55.514 56.400 -0.462 0.000 0.761 68 E CB 1.052 30.427 29.700 -0.542 0.000 1.133 68 E HN 0.503 nan 8.360 nan 0.000 0.409 69 T N 3.399 117.648 114.554 -0.508 0.000 2.756 69 T HA 0.257 4.607 4.350 0.000 0.000 0.290 69 T C -0.370 173.904 174.700 -0.710 0.000 0.985 69 T CA -0.502 61.320 62.100 -0.463 0.000 0.955 69 T CB 0.946 69.665 68.868 -0.248 0.000 0.930 69 T HN 0.190 nan 8.240 nan 0.000 0.451 70 V N 5.449 124.887 119.914 -0.793 0.000 2.385 70 V HA 0.269 4.389 4.120 0.000 0.000 0.269 70 V C -0.084 175.721 176.094 -0.483 0.000 1.043 70 V CA -0.991 60.828 62.300 -0.801 0.000 0.906 70 V CB -0.475 30.682 31.823 -1.110 0.000 0.995 70 V HN 0.806 nan 8.190 nan 0.000 0.467 71 Y N 2.411 122.601 120.300 -0.184 0.000 2.511 71 Y HA 0.322 4.872 4.550 0.000 0.000 0.347 71 Y C 1.240 177.124 175.900 -0.027 0.000 1.257 71 Y CA -0.259 57.790 58.100 -0.085 0.000 1.469 71 Y CB 0.464 38.894 38.460 -0.050 0.000 1.353 71 Y HN 0.713 nan 8.280 nan 0.000 0.617 72 A N 1.785 124.718 122.820 0.189 0.000 2.498 72 A HA 0.234 4.554 4.320 0.000 0.000 0.239 72 A C 0.193 177.853 177.584 0.126 0.000 1.068 72 A CA -0.016 52.106 52.037 0.143 0.000 0.766 72 A CB 0.121 19.184 19.000 0.105 0.000 1.003 72 A HN 0.554 nan 8.150 nan 0.000 0.497 73 S N 1.690 117.460 115.700 0.116 0.000 2.653 73 S HA 0.553 5.023 4.470 0.000 0.000 0.272 73 S C 0.743 175.383 174.600 0.067 0.000 1.221 73 S CA 0.724 58.979 58.200 0.091 0.000 1.149 73 S CB -0.565 62.693 63.200 0.097 0.000 1.029 73 S HN 2.580 nan 8.310 nan 0.000 0.481 74 G N 4.177 113.008 108.800 0.053 0.000 2.574 74 G HA2 -0.370 3.590 3.960 0.000 0.000 0.301 74 G HA3 -0.370 3.590 3.960 0.000 0.000 0.301 74 G C 1.240 176.164 174.900 0.039 0.000 1.166 74 G CA 0.832 45.956 45.100 0.039 0.000 0.971 74 G HN 1.559 nan 8.290 nan 0.000 0.542 75 S N -0.607 115.113 115.700 0.033 0.000 2.436 75 S HA 0.189 4.659 4.470 0.000 0.000 0.228 75 S C 1.226 175.848 174.600 0.036 0.000 1.014 75 S CA 1.775 59.992 58.200 0.029 0.000 0.950 75 S CB -0.237 62.975 63.200 0.020 0.000 0.784 75 S HN 1.087 nan 8.310 nan 0.000 0.504 76 T N 5.844 120.425 114.554 0.046 0.000 2.769 76 T HA 0.273 4.623 4.350 0.000 0.000 0.293 76 T C -2.123 172.635 174.700 0.097 0.000 0.931 76 T CA -1.026 61.110 62.100 0.060 0.000 1.139 76 T CB 0.703 69.614 68.868 0.071 0.000 0.881 76 T HN 0.335 nan 8.240 nan 0.000 0.532 77 P HA 0.095 nan 4.420 nan 0.000 0.274 77 P C -0.069 177.354 177.300 0.205 0.000 1.260 77 P CA -0.529 62.643 63.100 0.120 0.000 0.793 77 P CB 0.801 32.556 31.700 0.091 0.000 1.048 78 E N 0.304 120.608 120.200 0.173 0.000 2.354 78 E HA 0.328 4.678 4.350 0.000 0.000 0.269 78 E C -0.890 175.850 176.600 0.233 0.000 1.036 78 E CA -0.421 56.080 56.400 0.169 0.000 0.876 78 E CB 0.158 29.923 29.700 0.109 0.000 1.009 78 E HN 0.402 nan 8.360 nan 0.000 0.416 79 F N 1.557 121.510 119.950 0.006 0.000 2.754 79 F HA 0.724 5.251 4.527 0.000 0.000 0.320 79 F C -1.697 174.086 175.800 -0.027 0.000 1.156 79 F CA -1.090 56.909 58.000 -0.003 0.000 0.950 79 F CB 1.046 40.045 39.000 -0.002 0.000 1.388 79 F HN 0.241 nan 8.300 nan 0.000 0.485 80 V N 0.722 120.669 119.914 0.054 0.000 3.102 80 V HA 0.688 4.808 4.120 0.000 0.000 0.312 80 V C -1.194 174.944 176.094 0.073 0.000 1.135 80 V CA -0.959 61.291 62.300 -0.084 0.000 1.022 80 V CB 2.583 34.395 31.823 -0.019 0.000 1.056 80 V HN 0.848 nan 8.190 nan 0.000 0.436 81 R N 2.744 123.233 120.500 -0.018 0.000 2.575 81 R HA 0.629 4.969 4.340 0.000 0.000 0.293 81 R C -1.398 174.928 176.300 0.044 0.000 0.983 81 R CA -0.571 55.557 56.100 0.047 0.000 0.887 81 R CB 2.132 32.446 30.300 0.023 0.000 1.184 81 R HN 0.761 nan 8.270 nan 0.000 0.445 82 Q N 1.793 121.638 119.800 0.075 0.000 2.353 82 Q HA 0.668 5.008 4.340 0.000 0.000 0.275 82 Q C -2.148 173.910 176.000 0.097 0.000 1.029 82 Q CA -0.611 55.261 55.803 0.115 0.000 0.848 82 Q CB 2.547 31.369 28.738 0.141 0.000 1.390 82 Q HN 0.753 nan 8.270 nan 0.000 0.401 83 A N 2.788 125.684 122.820 0.126 0.000 2.455 83 A HA 0.805 5.125 4.320 0.000 0.000 0.300 83 A C -1.989 175.639 177.584 0.072 0.000 1.040 83 A CA -0.430 51.616 52.037 0.016 0.000 0.697 83 A CB 0.951 19.924 19.000 -0.044 0.000 1.265 83 A HN 0.747 nan 8.150 nan 0.000 0.407 84 Y N -0.789 119.482 120.300 -0.049 0.000 2.638 84 Y HA 0.803 5.353 4.550 0.000 0.000 0.335 84 Y C -1.339 174.525 175.900 -0.060 0.000 1.155 84 Y CA -1.513 56.539 58.100 -0.079 0.000 1.046 84 Y CB 0.880 39.322 38.460 -0.029 0.000 1.303 84 Y HN 0.542 nan 8.280 nan 0.000 0.460 85 V N 1.771 121.795 119.914 0.184 0.000 2.914 85 V HA 0.786 4.907 4.120 0.000 0.000 0.314 85 V C -1.083 175.124 176.094 0.189 0.000 1.084 85 V CA -0.972 61.395 62.300 0.112 0.000 0.963 85 V CB 1.960 33.799 31.823 0.027 0.000 1.025 85 V HN 0.747 nan 8.190 nan 0.000 0.432 86 V N 4.458 124.461 119.914 0.149 0.000 2.569 86 V HA 0.529 4.649 4.120 0.000 0.000 0.301 86 V C -1.064 175.100 176.094 0.116 0.000 1.044 86 V CA -0.393 61.990 62.300 0.138 0.000 0.874 86 V CB 1.761 33.668 31.823 0.139 0.000 1.002 86 V HN 0.637 nan 8.190 nan 0.000 0.424 87 I N 4.622 125.285 120.570 0.155 0.000 2.404 87 I HA 0.637 4.807 4.170 0.000 0.000 0.293 87 I C 0.011 176.252 176.117 0.207 0.000 0.992 87 I CA -0.373 61.042 61.300 0.192 0.000 1.149 87 I CB 1.644 39.798 38.000 0.257 0.000 1.315 87 I HN 0.612 nan 8.210 nan 0.000 0.446 88 R N 6.103 126.719 120.500 0.193 0.000 2.538 88 R HA 0.578 4.918 4.340 0.000 0.000 0.292 88 R C -1.521 174.950 176.300 0.285 0.000 1.008 88 R CA -0.477 55.715 56.100 0.152 0.000 0.896 88 R CB 1.022 31.332 30.300 0.018 0.000 1.187 88 R HN 0.845 nan 8.270 nan 0.000 0.440 89 H N 2.201 121.409 119.070 0.230 0.000 3.008 89 H HA 0.304 4.860 4.556 0.000 0.000 0.354 89 H C -1.451 174.008 175.328 0.219 0.000 1.252 89 H CA -1.174 55.037 56.048 0.273 0.000 1.117 89 H CB 1.135 30.990 29.762 0.154 0.000 1.857 89 H HN 0.626 nan 8.280 nan 0.000 0.547 90 K N 1.247 121.625 120.400 -0.037 0.000 2.319 90 K HA 0.288 4.608 4.320 0.000 0.000 0.265 90 K C -0.641 175.818 176.600 -0.235 0.000 1.000 90 K CA -0.596 55.387 56.287 -0.507 0.000 0.943 90 K CB 0.815 33.059 32.500 -0.426 0.000 0.950 90 K HN 0.249 nan 8.250 nan 0.000 0.485 91 V N 2.240 121.992 119.914 -0.270 0.000 2.521 91 V HA 0.233 4.353 4.120 0.000 0.000 0.286 91 V C 1.358 177.427 176.094 -0.041 0.000 1.034 91 V CA 1.242 63.468 62.300 -0.122 0.000 1.045 91 V CB 0.072 31.820 31.823 -0.126 0.000 0.974 91 V HN 1.142 nan 8.190 nan 0.000 0.480 92 G N 3.437 112.261 108.800 0.041 0.000 2.176 92 G HA2 -0.193 3.767 3.960 0.000 0.000 0.232 92 G HA3 -0.193 3.767 3.960 0.000 0.000 0.232 92 G C 0.144 175.071 174.900 0.044 0.000 0.986 92 G CA 0.094 45.210 45.100 0.027 0.000 0.643 92 G HN 0.686 nan 8.290 nan 0.000 0.522 93 D N 0.218 120.678 120.400 0.100 0.000 2.362 93 D HA 0.314 4.954 4.640 0.000 0.000 0.238 93 D C 0.972 177.293 176.300 0.035 0.000 1.212 93 D CA 0.043 54.092 54.000 0.082 0.000 0.902 93 D CB 1.130 42.027 40.800 0.161 0.000 1.180 93 D HN 0.170 nan 8.370 nan 0.000 0.445 94 V N 3.040 122.959 119.914 0.008 0.000 2.370 94 V HA -0.029 4.091 4.120 0.000 0.000 0.257 94 V C 1.844 177.910 176.094 -0.045 0.000 1.064 94 V CA 0.316 62.607 62.300 -0.014 0.000 0.975 94 V CB 0.122 31.939 31.823 -0.010 0.000 1.067 94 V HN 0.647 nan 8.190 nan 0.000 0.485 95 S N 5.107 120.767 115.700 -0.067 0.000 2.381 95 S HA -0.328 4.142 4.470 0.000 0.000 0.230 95 S C 2.096 176.646 174.600 -0.083 0.000 1.052 95 S CA 1.596 59.730 58.200 -0.111 0.000 1.068 95 S CB -0.522 62.623 63.200 -0.092 0.000 0.918 95 S HN 0.948 nan 8.310 nan 0.000 0.448 96 A N 1.735 124.524 122.820 -0.053 0.000 1.917 96 A HA -0.111 4.209 4.320 0.000 0.000 0.219 96 A C 2.474 180.036 177.584 -0.036 0.000 1.182 96 A CA 2.372 54.385 52.037 -0.040 0.000 0.633 96 A CB -1.772 17.210 19.000 -0.030 0.000 0.819 96 A HN 0.612 nan 8.150 nan 0.000 0.448 97 T N -0.451 114.084 114.554 -0.032 0.000 2.737 97 T HA -0.108 4.242 4.350 0.000 0.000 0.265 97 T C 1.918 176.605 174.700 -0.021 0.000 1.038 97 T CA 1.582 63.669 62.100 -0.020 0.000 1.144 97 T CB -0.492 68.370 68.868 -0.010 0.000 0.866 97 T HN 0.175 nan 8.240 nan 0.000 0.434 98 V N 1.423 121.312 119.914 -0.042 0.000 2.287 98 V HA -0.192 3.928 4.120 0.000 0.000 0.248 98 V C 2.716 178.789 176.094 -0.035 0.000 1.053 98 V CA 2.078 64.350 62.300 -0.047 0.000 1.027 98 V CB -0.969 30.758 31.823 -0.161 0.000 0.646 98 V HN 0.517 nan 8.190 nan 0.000 0.447 99 S N -0.433 115.236 115.700 -0.051 0.000 2.400 99 S HA -0.263 4.207 4.470 0.000 0.000 0.232 99 S C 1.716 176.308 174.600 -0.013 0.000 1.025 99 S CA 1.861 60.041 58.200 -0.032 0.000 0.993 99 S CB -0.529 62.647 63.200 -0.041 0.000 0.808 99 S HN 0.654 nan 8.310 nan 0.000 0.478 100 D N 0.482 120.873 120.400 -0.015 0.000 2.178 100 D HA 0.034 4.674 4.640 0.000 0.000 0.202 100 D C 0.718 177.022 176.300 0.005 0.000 0.974 100 D CA 0.377 54.371 54.000 -0.010 0.000 0.841 100 D CB -0.379 40.413 40.800 -0.015 0.000 0.953 100 D HN 0.352 nan 8.370 nan 0.000 0.478 101 L N -0.824 120.406 121.223 0.011 0.000 2.439 101 L HA 0.424 4.764 4.340 0.000 0.000 0.261 101 L C 1.601 178.490 176.870 0.032 0.000 1.153 101 L CA 1.019 55.873 54.840 0.022 0.000 0.808 101 L CB 0.974 43.047 42.059 0.024 0.000 1.126 101 L HN 0.332 nan 8.230 nan 0.000 0.460 102 G N 1.685 110.511 108.800 0.043 0.000 2.708 102 G HA2 -0.395 3.565 3.960 0.000 0.000 0.229 102 G HA3 -0.395 3.565 3.960 0.000 0.000 0.229 102 G C 1.155 176.092 174.900 0.062 0.000 1.236 102 G CA 0.720 45.852 45.100 0.052 0.000 0.749 102 G HN 0.685 nan 8.290 nan 0.000 0.515 103 E N 0.854 121.083 120.200 0.049 0.000 2.150 103 E HA 0.192 4.543 4.350 0.000 0.000 0.193 103 E C 2.877 179.534 176.600 0.095 0.000 0.985 103 E CA 1.374 57.804 56.400 0.049 0.000 0.814 103 E CB -0.242 29.465 29.700 0.013 0.000 0.752 103 E HN 0.765 nan 8.360 nan 0.000 0.466 104 A N 0.513 123.390 122.820 0.094 0.000 1.968 104 A HA -0.098 4.222 4.320 0.000 0.000 0.217 104 A C 1.993 179.701 177.584 0.207 0.000 1.169 104 A CA 0.622 52.754 52.037 0.158 0.000 0.638 104 A CB -0.295 18.759 19.000 0.089 0.000 0.812 104 A HN 0.291 nan 8.150 nan 0.000 0.446 105 L N -0.072 121.230 121.223 0.132 0.000 2.044 105 L HA -0.041 4.299 4.340 0.000 0.000 0.205 105 L C 2.487 179.445 176.870 0.146 0.000 1.075 105 L CA 2.490 57.406 54.840 0.127 0.000 0.747 105 L CB -0.765 41.338 42.059 0.073 0.000 0.903 105 L HN 0.277 nan 8.230 nan 0.000 0.435 106 S N -0.460 115.320 115.700 0.133 0.000 2.370 106 S HA -0.225 4.245 4.470 0.000 0.000 0.226 106 S C 1.820 176.515 174.600 0.159 0.000 1.033 106 S CA 1.681 59.955 58.200 0.123 0.000 1.011 106 S CB -0.723 62.545 63.200 0.114 0.000 0.852 106 S HN 0.539 nan 8.310 nan 0.000 0.457 107 F N 1.285 121.262 119.950 0.045 0.000 2.134 107 F HA -0.098 4.429 4.527 0.000 0.000 0.299 107 F C 2.075 177.902 175.800 0.044 0.000 1.097 107 F CA 0.943 58.967 58.000 0.040 0.000 1.264 107 F CB -0.748 38.280 39.000 0.046 0.000 1.001 107 F HN 0.232 nan 8.300 nan 0.000 0.479 108 Y N 1.057 121.240 120.300 -0.195 0.000 2.200 108 Y HA 0.038 4.588 4.550 0.000 0.000 0.290 108 Y C 0.523 176.220 175.900 -0.339 0.000 1.137 108 Y CA 1.017 58.922 58.100 -0.324 0.000 1.163 108 Y CB -0.471 37.893 38.460 -0.161 0.000 0.988 108 Y HN -0.087 nan 8.280 nan 0.000 0.518 109 L N 3.629 124.649 121.223 -0.338 0.000 2.385 109 L HA 0.175 4.515 4.340 0.000 0.000 0.285 109 L C -0.267 176.311 176.870 -0.487 0.000 1.125 109 L CA 0.113 54.598 54.840 -0.593 0.000 0.890 109 L CB -0.578 41.227 42.059 -0.424 0.000 1.251 109 L HN 0.390 nan 8.230 nan 0.000 0.445 110 N N 0.551 118.926 118.700 -0.542 0.000 2.701 110 N HA 0.213 4.953 4.740 0.000 0.000 0.290 110 N C 0.469 175.925 175.510 -0.091 0.000 1.338 110 N CA -0.957 51.965 53.050 -0.214 0.000 0.799 110 N CB 1.346 39.706 38.487 -0.210 0.000 1.491 110 N HN 0.353 nan 8.380 nan 0.000 0.540 111 E N 0.183 120.422 120.200 0.066 0.000 2.086 111 E HA -0.325 4.026 4.350 0.000 0.000 0.200 111 E C 1.880 178.500 176.600 0.034 0.000 1.012 111 E CA 2.262 58.730 56.400 0.113 0.000 0.812 111 E CB -0.345 29.390 29.700 0.058 0.000 0.743 111 E HN 0.664 nan 8.360 nan 0.000 0.453 112 A N 0.443 123.228 122.820 -0.057 0.000 1.933 112 A HA -0.156 4.164 4.320 0.000 0.000 0.218 112 A C 2.134 179.641 177.584 -0.129 0.000 1.175 112 A CA 1.376 53.364 52.037 -0.082 0.000 0.628 112 A CB -0.605 18.331 19.000 -0.106 0.000 0.814 112 A HN 0.388 nan 8.150 nan 0.000 0.444 113 L N -1.622 119.448 121.223 -0.256 0.000 2.044 113 L HA -0.069 4.271 4.340 0.000 0.000 0.205 113 L C 2.341 179.059 176.870 -0.254 0.000 1.075 113 L CA 1.768 56.391 54.840 -0.362 0.000 0.747 113 L CB -0.689 40.965 42.059 -0.676 0.000 0.903 113 L HN 0.504 nan 8.230 nan 0.000 0.435 114 Y N -0.443 119.780 120.300 -0.128 0.000 2.207 114 Y HA -0.224 4.326 4.550 0.000 0.000 0.287 114 Y C 2.444 178.312 175.900 -0.054 0.000 1.156 114 Y CA 1.082 59.132 58.100 -0.084 0.000 1.182 114 Y CB -0.893 37.529 38.460 -0.062 0.000 0.979 114 Y HN 0.325 nan 8.280 nan 0.000 0.521 115 G N 0.272 109.134 108.800 0.103 0.000 2.491 115 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 115 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 115 G C 1.624 176.550 174.900 0.044 0.000 1.180 115 G CA 1.150 46.287 45.100 0.062 0.000 0.774 115 G HN 0.295 nan 8.290 nan 0.000 0.562 116 K N -0.045 120.358 120.400 0.006 0.000 2.057 116 K HA 0.037 4.357 4.320 0.000 0.000 0.207 116 K C 2.588 179.201 176.600 0.022 0.000 1.049 116 K CA 0.813 57.104 56.287 0.007 0.000 0.931 116 K CB -0.393 32.089 32.500 -0.030 0.000 0.714 116 K HN 0.280 nan 8.250 nan 0.000 0.440 117 L N 0.970 122.191 121.223 -0.003 0.000 2.012 117 L HA -0.216 4.124 4.340 0.000 0.000 0.210 117 L C 2.423 179.287 176.870 -0.011 0.000 1.073 117 L CA 1.300 56.126 54.840 -0.024 0.000 0.748 117 L CB -0.455 41.593 42.059 -0.019 0.000 0.891 117 L HN 0.185 nan 8.230 nan 0.000 0.431 118 I N -0.249 120.353 120.570 0.054 0.000 2.454 118 I HA -0.199 3.971 4.170 0.000 0.000 0.254 118 I C 2.182 178.431 176.117 0.221 0.000 1.156 118 I CA 1.263 62.624 61.300 0.101 0.000 1.433 118 I CB -0.643 37.416 38.000 0.099 0.000 1.082 118 I HN 0.283 nan 8.210 nan 0.000 0.432 119 G N -1.486 107.422 108.800 0.179 0.000 3.026 119 G HA2 -0.117 3.843 3.960 0.000 0.000 0.208 119 G HA3 -0.117 3.843 3.960 0.000 0.000 0.208 119 G C 0.070 175.185 174.900 0.358 0.000 1.169 119 G CA -0.304 44.929 45.100 0.221 0.000 0.788 119 G HN 0.535 nan 8.290 nan 0.000 0.533 120 W N 0.027 121.331 121.300 0.007 0.000 3.160 120 W HA -0.167 4.493 4.660 0.000 0.000 0.299 120 W C 0.412 176.934 176.519 0.004 0.000 1.141 120 W CA 0.106 57.455 57.345 0.006 0.000 0.612 120 W CB -2.012 27.450 29.460 0.004 0.000 2.186 120 W HN 0.312 nan 8.180 nan 0.000 1.364 121 E N 0.286 120.569 120.200 0.139 0.000 2.354 121 E HA 0.425 4.775 4.350 0.000 0.000 0.269 121 E C 0.689 177.312 176.600 0.038 0.000 1.036 121 E CA 0.248 56.698 56.400 0.083 0.000 0.876 121 E CB 0.897 30.628 29.700 0.053 0.000 1.009 121 E HN -0.076 nan 8.360 nan 0.000 0.416 122 S N 0.000 115.723 115.700 0.039 0.000 2.498 122 S HA 0.000 4.470 4.470 0.000 0.000 0.327 122 S CA 0.000 58.211 58.200 0.019 0.000 1.107 122 S CB 0.000 63.213 63.200 0.022 0.000 0.593 122 S HN 0.000 nan 8.310 nan 0.000 0.517