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 1gke_1_C DATA FIRST_RESID 8 DATA SEQUENCE SKCPLMVKVL DAVRGSPAVD VAVKVFKKTA DGSWEPFASG KTAESGELHG DATA SEQUENCE LTTDEKFTEG VYRVELDTKS YWKALGISPF HEYAEVVFTA NDSGHRHYTI DATA SEQUENCE AALLSPYSYS TTAVVSNPQN 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.621 174.600 0.034 0.000 1.055 8 S CA 0.000 58.209 58.200 0.015 0.000 1.107 8 S CB 0.000 63.217 63.200 0.028 0.000 0.593 9 K N -0.995 119.467 120.400 0.104 0.000 2.245 9 K HA 0.810 5.130 4.320 -0.000 0.000 0.234 9 K C -0.770 175.854 176.600 0.040 0.000 1.021 9 K CA -0.816 55.528 56.287 0.095 0.000 0.898 9 K CB 0.696 33.272 32.500 0.126 0.000 1.163 9 K HN 0.505 nan 8.250 nan 0.000 0.459 10 C N 3.017 122.222 119.300 -0.158 0.000 2.566 10 C HA 0.157 4.617 4.460 -0.000 0.000 0.393 10 C C -0.832 173.790 174.990 -0.614 0.000 1.309 10 C CA -1.354 57.472 59.018 -0.321 0.000 1.801 10 C CB 0.096 27.652 27.740 -0.307 0.000 2.493 10 C HN 0.731 nan 8.230 nan 0.000 0.575 11 P HA -0.104 nan 4.420 nan 0.000 0.218 11 P C -0.052 176.950 177.300 -0.496 0.000 1.146 11 P CA 1.252 63.806 63.100 -0.911 0.000 0.813 11 P CB 0.276 31.773 31.700 -0.339 0.000 0.778 12 L N -1.731 119.204 121.223 -0.480 0.000 2.526 12 L HA 0.561 4.901 4.340 -0.000 0.000 0.263 12 L C -1.102 175.629 176.870 -0.231 0.000 0.943 12 L CA -0.633 53.979 54.840 -0.379 0.000 0.859 12 L CB 2.149 43.789 42.059 -0.698 0.000 1.313 12 L HN -0.239 nan 8.230 nan 0.000 0.406 13 M N 3.807 123.329 119.600 -0.129 0.000 2.664 13 M HA 0.779 5.259 4.480 -0.000 0.000 0.279 13 M C -1.897 174.379 176.300 -0.040 0.000 1.275 13 M CA -0.755 54.504 55.300 -0.068 0.000 0.829 13 M CB 2.563 35.129 32.600 -0.056 0.000 1.727 13 M HN 0.374 nan 8.290 nan 0.000 0.459 14 V N 1.906 121.811 119.914 -0.015 0.000 2.808 14 V HA 0.572 4.692 4.120 -0.000 0.000 0.308 14 V C -1.169 174.908 176.094 -0.029 0.000 1.099 14 V CA -0.811 61.470 62.300 -0.033 0.000 0.920 14 V CB 2.343 34.135 31.823 -0.051 0.000 1.014 14 V HN 0.809 nan 8.190 nan 0.000 0.425 15 K N 2.830 123.207 120.400 -0.039 0.000 2.501 15 K HA 0.850 5.170 4.320 -0.000 0.000 0.252 15 K C -1.956 174.606 176.600 -0.063 0.000 0.934 15 K CA -0.453 55.807 56.287 -0.046 0.000 0.797 15 K CB 2.438 34.928 32.500 -0.017 0.000 1.270 15 K HN 0.481 nan 8.250 nan 0.000 0.431 16 V N 4.205 124.063 119.914 -0.094 0.000 2.823 16 V HA 0.572 4.692 4.120 -0.000 0.000 0.312 16 V C -0.860 175.180 176.094 -0.091 0.000 1.072 16 V CA -1.004 61.229 62.300 -0.112 0.000 0.937 16 V CB 1.617 33.317 31.823 -0.204 0.000 1.013 16 V HN 0.638 nan 8.190 nan 0.000 0.430 17 L N 1.896 123.092 121.223 -0.044 0.000 2.301 17 L HA 0.640 4.980 4.340 -0.000 0.000 0.264 17 L C -0.278 176.626 176.870 0.056 0.000 1.016 17 L CA -0.219 54.623 54.840 0.003 0.000 0.821 17 L CB 1.696 43.775 42.059 0.033 0.000 1.346 17 L HN 0.597 nan 8.230 nan 0.000 0.429 18 D N 0.847 121.306 120.400 0.098 0.000 2.485 18 D HA 0.350 4.990 4.640 -0.000 0.000 0.256 18 D C 0.684 177.121 176.300 0.228 0.000 1.141 18 D CA -0.223 53.896 54.000 0.199 0.000 0.942 18 D CB 1.513 42.414 40.800 0.167 0.000 1.003 18 D HN 0.625 nan 8.370 nan 0.000 0.507 19 A N 2.238 125.208 122.820 0.250 0.000 2.285 19 A HA -0.102 4.218 4.320 -0.000 0.000 0.214 19 A C 1.754 179.444 177.584 0.176 0.000 1.188 19 A CA 0.946 53.095 52.037 0.186 0.000 0.707 19 A CB 0.107 19.209 19.000 0.170 0.000 0.771 19 A HN 0.432 nan 8.150 nan 0.000 0.488 20 V N -1.960 118.101 119.914 0.245 0.000 3.085 20 V HA 0.054 4.174 4.120 -0.000 0.000 0.245 20 V C 2.193 178.379 176.094 0.153 0.000 1.114 20 V CA 1.374 63.793 62.300 0.198 0.000 1.108 20 V CB -0.175 31.814 31.823 0.277 0.000 0.798 20 V HN 0.437 nan 8.190 nan 0.000 0.471 21 R N 0.134 120.729 120.500 0.159 0.000 2.335 21 R HA 0.380 4.720 4.340 -0.000 0.000 0.210 21 R C 1.343 177.692 176.300 0.082 0.000 0.892 21 R CA 0.596 56.760 56.100 0.106 0.000 1.048 21 R CB 0.422 30.782 30.300 0.100 0.000 1.067 21 R HN 0.430 nan 8.270 nan 0.000 0.524 22 G N 0.972 109.826 108.800 0.091 0.000 2.272 22 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.280 22 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.280 22 G C -0.201 174.732 174.900 0.056 0.000 1.067 22 G CA 0.527 45.668 45.100 0.068 0.000 0.902 22 G HN 0.446 nan 8.290 nan 0.000 0.500 23 S N -2.095 113.642 115.700 0.063 0.000 2.688 23 S HA 0.844 5.314 4.470 -0.000 0.000 0.275 23 S C -3.348 171.269 174.600 0.028 0.000 1.175 23 S CA -1.577 56.647 58.200 0.041 0.000 0.818 23 S CB 2.321 65.543 63.200 0.036 0.000 1.157 23 S HN 0.066 nan 8.310 nan 0.000 0.482 24 P HA 0.367 nan 4.420 nan 0.000 0.268 24 P C -1.004 176.268 177.300 -0.045 0.000 1.204 24 P CA 0.030 63.112 63.100 -0.029 0.000 0.768 24 P CB 0.266 31.943 31.700 -0.039 0.000 0.842 25 A N 3.884 126.626 122.820 -0.129 0.000 2.376 25 A HA 0.361 4.680 4.320 -0.000 0.000 0.298 25 A C 0.022 177.450 177.584 -0.261 0.000 1.271 25 A CA -0.216 51.644 52.037 -0.295 0.000 0.926 25 A CB -0.481 18.156 19.000 -0.605 0.000 1.141 25 A HN 0.375 nan 8.150 nan 0.000 0.539 26 V N 2.530 122.374 119.914 -0.117 0.000 2.567 26 V HA 0.331 4.451 4.120 -0.000 0.000 0.289 26 V C 0.466 176.510 176.094 -0.083 0.000 1.049 26 V CA -0.245 62.005 62.300 -0.084 0.000 0.969 26 V CB 0.967 32.778 31.823 -0.021 0.000 0.995 26 V HN 0.995 nan 8.190 nan 0.000 0.471 27 D N 1.918 122.261 120.400 -0.095 0.000 2.828 27 D HA -0.150 4.490 4.640 -0.000 0.000 0.241 27 D C -0.643 175.595 176.300 -0.103 0.000 1.142 27 D CA 0.601 54.556 54.000 -0.075 0.000 0.755 27 D CB -0.412 40.372 40.800 -0.027 0.000 1.014 27 D HN 0.355 nan 8.370 nan 0.000 0.420 28 V N 1.042 120.853 119.914 -0.172 0.000 2.398 28 V HA 0.741 4.861 4.120 -0.000 0.000 0.286 28 V C 0.913 176.927 176.094 -0.134 0.000 1.026 28 V CA -0.413 61.764 62.300 -0.204 0.000 0.868 28 V CB 1.606 33.215 31.823 -0.357 0.000 0.982 28 V HN 0.509 nan 8.190 nan 0.000 0.443 29 A N 5.129 127.894 122.820 -0.093 0.000 2.462 29 A HA 0.577 4.897 4.320 -0.000 0.000 0.243 29 A C -0.358 177.173 177.584 -0.088 0.000 1.076 29 A CA -0.028 51.965 52.037 -0.073 0.000 0.773 29 A CB 0.345 19.320 19.000 -0.042 0.000 1.010 29 A HN 0.796 nan 8.150 nan 0.000 0.493 30 V N 3.670 123.528 119.914 -0.093 0.000 2.488 30 V HA 0.314 4.434 4.120 -0.000 0.000 0.293 30 V C -0.443 175.573 176.094 -0.130 0.000 1.027 30 V CA -0.654 61.584 62.300 -0.103 0.000 0.862 30 V CB 1.490 33.253 31.823 -0.100 0.000 1.008 30 V HN 0.958 nan 8.190 nan 0.000 0.428 31 K N 3.060 123.363 120.400 -0.161 0.000 2.156 31 K HA 0.846 5.165 4.320 -0.000 0.000 0.254 31 K C -0.960 175.388 176.600 -0.419 0.000 0.950 31 K CA -0.609 55.482 56.287 -0.327 0.000 0.849 31 K CB 2.404 34.705 32.500 -0.332 0.000 1.100 31 K HN 0.415 nan 8.250 nan 0.000 0.434 32 V N 3.514 123.086 119.914 -0.571 0.000 2.531 32 V HA 0.508 4.628 4.120 -0.000 0.000 0.301 32 V C -1.262 174.547 176.094 -0.474 0.000 1.034 32 V CA -0.810 61.286 62.300 -0.341 0.000 0.865 32 V CB 0.734 32.549 31.823 -0.015 0.000 0.995 32 V HN 0.540 nan 8.190 nan 0.000 0.424 33 F N 2.649 122.638 119.950 0.066 0.000 2.561 33 F HA 0.665 5.192 4.527 -0.000 0.000 0.321 33 F C 0.101 176.079 175.800 0.297 0.000 1.065 33 F CA -0.849 57.240 58.000 0.149 0.000 0.934 33 F CB 2.011 40.983 39.000 -0.047 0.000 1.215 33 F HN 0.262 nan 8.300 nan 0.000 0.471 34 K N 2.198 122.933 120.400 0.558 0.000 2.376 34 K HA 0.304 4.624 4.320 -0.000 0.000 0.257 34 K C -0.871 175.836 176.600 0.178 0.000 0.939 34 K CA -0.846 55.571 56.287 0.217 0.000 0.809 34 K CB 1.501 33.998 32.500 -0.005 0.000 1.121 34 K HN 0.666 nan 8.250 nan 0.000 0.425 35 K N 2.819 123.088 120.400 -0.218 0.000 2.378 35 K HA 0.067 4.387 4.320 -0.000 0.000 0.288 35 K C -0.772 175.602 176.600 -0.377 0.000 1.057 35 K CA 0.066 55.965 56.287 -0.647 0.000 0.971 35 K CB 0.621 32.452 32.500 -1.114 0.000 0.975 35 K HN 0.485 nan 8.250 nan 0.000 0.475 36 T N 3.047 117.441 114.554 -0.267 0.000 2.851 36 T HA 0.127 4.477 4.350 -0.000 0.000 0.298 36 T C 0.008 174.583 174.700 -0.208 0.000 0.977 36 T CA -0.288 61.710 62.100 -0.171 0.000 1.126 36 T CB 0.913 69.722 68.868 -0.098 0.000 0.916 36 T HN 0.655 nan 8.240 nan 0.000 0.529 37 A N 4.338 127.057 122.820 -0.169 0.000 2.752 37 A HA 0.312 4.632 4.320 -0.000 0.000 0.292 37 A C 0.946 178.451 177.584 -0.132 0.000 1.597 37 A CA -0.050 51.892 52.037 -0.158 0.000 1.241 37 A CB -0.699 18.228 19.000 -0.123 0.000 1.061 37 A HN 0.942 nan 8.150 nan 0.000 0.576 38 D N -1.045 119.262 120.400 -0.155 0.000 4.009 38 D HA 0.045 4.685 4.640 -0.000 0.000 0.329 38 D C 0.687 176.897 176.300 -0.151 0.000 0.558 38 D CA 0.888 54.813 54.000 -0.126 0.000 0.776 38 D CB -1.058 39.687 40.800 -0.093 0.000 1.651 38 D HN 1.518 nan 8.370 nan 0.000 0.171 39 G N 0.528 109.192 108.800 -0.226 0.000 2.792 39 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.201 39 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.201 39 G C 0.398 175.058 174.900 -0.400 0.000 1.322 39 G CA 0.127 45.060 45.100 -0.278 0.000 0.910 39 G HN 0.671 nan 8.290 nan 0.000 0.535 40 S N 0.172 115.717 115.700 -0.259 0.000 2.513 40 S HA 0.099 4.569 4.470 -0.000 0.000 0.288 40 S C -0.431 173.992 174.600 -0.296 0.000 1.300 40 S CA 1.103 59.185 58.200 -0.195 0.000 1.027 40 S CB 0.091 63.236 63.200 -0.092 0.000 0.780 40 S HN 0.460 nan 8.310 nan 0.000 0.492 41 W N 1.726 122.990 121.300 -0.059 0.000 2.463 41 W HA 0.327 4.987 4.660 -0.000 0.000 0.316 41 W C -0.090 176.457 176.519 0.046 0.000 1.004 41 W CA -0.631 56.690 57.345 -0.039 0.000 1.309 41 W CB 0.828 30.193 29.460 -0.158 0.000 1.288 41 W HN 0.666 nan 8.180 nan 0.000 0.423 42 E N 3.129 123.560 120.200 0.384 0.000 2.222 42 E HA 0.547 4.897 4.350 -0.000 0.000 0.272 42 E C -2.578 174.319 176.600 0.496 0.000 0.982 42 E CA -2.544 54.066 56.400 0.350 0.000 0.842 42 E CB 1.788 31.617 29.700 0.214 0.000 1.144 42 E HN 0.003 nan 8.360 nan 0.000 0.397 43 P HA -0.012 nan 4.420 nan 0.000 0.267 43 P C -1.039 176.405 177.300 0.240 0.000 1.209 43 P CA 0.119 63.394 63.100 0.291 0.000 0.763 43 P CB 0.149 31.964 31.700 0.192 0.000 0.816 44 F N 4.077 124.030 119.950 0.006 0.000 2.399 44 F HA 0.516 5.043 4.527 -0.000 0.000 0.282 44 F C 0.701 176.485 175.800 -0.027 0.000 1.027 44 F CA 0.892 58.925 58.000 0.057 0.000 1.333 44 F CB 0.246 39.346 39.000 0.166 0.000 1.132 44 F HN 0.369 nan 8.300 nan 0.000 0.590 45 A N -0.860 121.957 122.820 -0.006 0.000 2.511 45 A HA 0.652 4.972 4.320 -0.000 0.000 0.293 45 A C -1.116 176.384 177.584 -0.140 0.000 1.098 45 A CA 0.032 52.002 52.037 -0.112 0.000 0.643 45 A CB 0.482 19.412 19.000 -0.116 0.000 1.302 45 A HN 0.589 nan 8.150 nan 0.000 0.446 46 S N -1.486 114.138 115.700 -0.125 0.000 2.597 46 S HA 0.887 5.357 4.470 -0.000 0.000 0.274 46 S C -0.323 174.219 174.600 -0.097 0.000 1.132 46 S CA 0.388 58.510 58.200 -0.131 0.000 0.835 46 S CB 0.791 63.903 63.200 -0.146 0.000 1.092 46 S HN 2.781 nan 8.310 nan 0.000 0.457 47 G N 0.663 109.408 108.800 -0.091 0.000 2.427 47 G HA2 0.592 4.552 3.960 -0.000 0.000 0.306 47 G HA3 0.592 4.552 3.960 -0.000 0.000 0.306 47 G C -2.322 172.530 174.900 -0.080 0.000 1.280 47 G CA -0.872 44.181 45.100 -0.078 0.000 0.837 47 G HN 0.743 nan 8.290 nan 0.000 0.482 48 K N 0.395 120.748 120.400 -0.079 0.000 2.371 48 K HA 0.580 4.900 4.320 -0.000 0.000 0.251 48 K C -0.312 176.228 176.600 -0.101 0.000 0.934 48 K CA -0.637 55.597 56.287 -0.087 0.000 0.798 48 K CB 2.064 34.521 32.500 -0.072 0.000 1.204 48 K HN 0.758 nan 8.250 nan 0.000 0.427 49 T N 0.037 114.517 114.554 -0.123 0.000 2.834 49 T HA 0.369 4.719 4.350 -0.000 0.000 0.298 49 T C 0.541 175.165 174.700 -0.127 0.000 0.966 49 T CA -0.797 61.220 62.100 -0.137 0.000 1.141 49 T CB 1.023 69.790 68.868 -0.169 0.000 0.905 49 T HN 0.574 nan 8.240 nan 0.000 0.535 50 A N 3.340 126.078 122.820 -0.136 0.000 2.262 50 A HA 0.373 4.693 4.320 -0.000 0.000 0.273 50 A C 1.617 179.138 177.584 -0.106 0.000 1.202 50 A CA -0.091 51.874 52.037 -0.120 0.000 0.811 50 A CB -0.126 18.786 19.000 -0.148 0.000 1.159 50 A HN 0.986 nan 8.150 nan 0.000 0.505 51 E N 0.246 120.396 120.200 -0.084 0.000 2.097 51 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 51 E C 1.639 178.199 176.600 -0.067 0.000 1.000 51 E CA 2.020 58.382 56.400 -0.064 0.000 0.804 51 E CB -0.855 28.816 29.700 -0.048 0.000 0.740 51 E HN 0.643 nan 8.360 nan 0.000 0.454 52 S N -0.732 114.918 115.700 -0.083 0.000 2.595 52 S HA 0.148 4.618 4.470 -0.000 0.000 0.235 52 S C 1.818 176.371 174.600 -0.079 0.000 0.974 52 S CA 0.493 58.648 58.200 -0.075 0.000 0.942 52 S CB -0.451 62.696 63.200 -0.088 0.000 0.766 52 S HN 0.738 nan 8.310 nan 0.000 0.536 53 G N 0.254 108.994 108.800 -0.099 0.000 2.241 53 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 53 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 53 G C 0.037 174.865 174.900 -0.120 0.000 0.998 53 G CA 0.259 45.294 45.100 -0.108 0.000 0.621 53 G HN 0.598 nan 8.290 nan 0.000 0.519 54 E N -0.624 119.494 120.200 -0.136 0.000 2.620 54 E HA 0.733 5.083 4.350 -0.000 0.000 0.255 54 E C 0.079 176.574 176.600 -0.175 0.000 1.346 54 E CA -0.238 56.076 56.400 -0.143 0.000 1.013 54 E CB 0.805 30.385 29.700 -0.200 0.000 1.131 54 E HN 0.292 nan 8.360 nan 0.000 0.608 55 L N 1.793 122.946 121.223 -0.117 0.000 2.727 55 L HA 0.210 4.550 4.340 -0.000 0.000 0.255 55 L C -1.765 175.158 176.870 0.088 0.000 0.983 55 L CA -0.526 54.267 54.840 -0.078 0.000 0.945 55 L CB 0.556 42.575 42.059 -0.067 0.000 1.242 55 L HN 0.590 nan 8.230 nan 0.000 0.449 56 H N 2.704 121.730 119.070 -0.073 0.000 2.467 56 H HA 0.656 5.212 4.556 -0.000 0.000 0.331 56 H C 0.961 176.241 175.328 -0.081 0.000 1.120 56 H CA 0.018 56.020 56.048 -0.076 0.000 1.270 56 H CB 2.009 31.734 29.762 -0.062 0.000 1.466 56 H HN 0.732 nan 8.280 nan 0.000 0.504 57 G N 2.021 110.832 108.800 0.019 0.000 2.134 57 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.209 57 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.209 57 G C 1.144 176.001 174.900 -0.071 0.000 0.993 57 G CA 0.206 45.284 45.100 -0.038 0.000 0.669 57 G HN 0.603 nan 8.290 nan 0.000 0.519 58 L N -0.634 120.537 121.223 -0.086 0.000 2.187 58 L HA 0.144 4.484 4.340 -0.000 0.000 0.213 58 L C 1.513 178.314 176.870 -0.116 0.000 1.100 58 L CA 2.083 56.866 54.840 -0.096 0.000 0.765 58 L CB -0.076 41.930 42.059 -0.088 0.000 0.904 58 L HN 0.524 nan 8.230 nan 0.000 0.437 59 T N -2.372 112.103 114.554 -0.132 0.000 2.722 59 T HA 0.298 4.648 4.350 -0.000 0.000 0.314 59 T C -0.654 173.998 174.700 -0.079 0.000 1.675 59 T CA -0.208 61.828 62.100 -0.108 0.000 1.003 59 T CB 1.269 70.149 68.868 0.019 0.000 1.602 59 T HN 0.151 nan 8.240 nan 0.000 0.496 60 T N -0.508 114.048 114.554 0.002 0.000 2.870 60 T HA 0.506 4.856 4.350 -0.000 0.000 0.277 60 T C 0.573 175.380 174.700 0.177 0.000 1.000 60 T CA -0.515 61.605 62.100 0.034 0.000 0.982 60 T CB 1.019 69.902 68.868 0.025 0.000 1.249 60 T HN 0.507 nan 8.240 nan 0.000 0.589 61 D N -0.165 120.334 120.400 0.164 0.000 2.183 61 D HA -0.076 4.564 4.640 -0.000 0.000 0.203 61 D C 1.765 178.240 176.300 0.291 0.000 0.969 61 D CA 1.017 55.159 54.000 0.237 0.000 0.842 61 D CB 0.066 40.806 40.800 -0.100 0.000 0.957 61 D HN 0.807 nan 8.370 nan 0.000 0.484 62 E N 1.266 121.572 120.200 0.177 0.000 2.077 62 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 62 E C 2.027 178.759 176.600 0.220 0.000 0.989 62 E CA 1.019 57.518 56.400 0.166 0.000 0.800 62 E CB 0.205 29.961 29.700 0.093 0.000 0.746 62 E HN 0.064 nan 8.360 nan 0.000 0.452 63 K N -0.428 120.111 120.400 0.231 0.000 2.044 63 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 63 K C 0.285 177.218 176.600 0.555 0.000 1.045 63 K CA 0.119 56.560 56.287 0.257 0.000 0.951 63 K CB -0.162 32.368 32.500 0.051 0.000 0.738 63 K HN 0.057 nan 8.250 nan 0.000 0.443 64 F N 3.449 123.667 119.950 0.447 0.000 2.495 64 F HA -0.030 4.497 4.527 -0.000 0.000 0.370 64 F C 0.025 176.019 175.800 0.323 0.000 1.117 64 F CA 0.262 58.540 58.000 0.463 0.000 1.060 64 F CB -0.453 38.746 39.000 0.332 0.000 1.065 64 F HN 0.093 nan 8.300 nan 0.000 0.571 65 T N 2.690 117.340 114.554 0.161 0.000 2.927 65 T HA 0.315 4.665 4.350 -0.000 0.000 0.286 65 T C -0.155 174.418 174.700 -0.211 0.000 1.040 65 T CA -1.187 60.888 62.100 -0.041 0.000 1.010 65 T CB 1.506 70.426 68.868 0.086 0.000 1.177 65 T HN 0.479 nan 8.240 nan 0.000 0.546 66 E N 0.199 120.276 120.200 -0.205 0.000 2.452 66 E HA 0.436 4.786 4.350 -0.000 0.000 0.261 66 E C 0.293 176.762 176.600 -0.219 0.000 0.987 66 E CA 0.998 57.278 56.400 -0.200 0.000 0.926 66 E CB 0.156 29.780 29.700 -0.128 0.000 0.934 66 E HN 1.168 nan 8.360 nan 0.000 0.452 67 G N 1.643 110.282 108.800 -0.267 0.000 2.333 67 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.330 67 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.330 67 G C -1.177 173.419 174.900 -0.508 0.000 1.465 67 G CA -0.359 44.512 45.100 -0.381 0.000 0.996 67 G HN 0.523 nan 8.290 nan 0.000 0.655 68 V N 0.553 120.179 119.914 -0.481 0.000 2.649 68 V HA 0.780 4.900 4.120 -0.000 0.000 0.292 68 V C -0.337 175.406 176.094 -0.584 0.000 1.055 68 V CA -0.135 61.917 62.300 -0.414 0.000 1.023 68 V CB 0.698 32.385 31.823 -0.228 0.000 0.992 68 V HN 0.750 nan 8.190 nan 0.000 0.480 69 Y N 4.626 124.707 120.300 -0.366 0.000 2.773 69 Y HA 0.835 5.385 4.550 -0.000 0.000 0.323 69 Y C 0.117 175.886 175.900 -0.218 0.000 1.183 69 Y CA -1.017 56.894 58.100 -0.315 0.000 1.144 69 Y CB 1.481 39.506 38.460 -0.725 0.000 1.340 69 Y HN 0.720 nan 8.280 nan 0.000 0.531 70 R N -0.469 120.010 120.500 -0.034 0.000 2.585 70 R HA 0.624 4.964 4.340 -0.000 0.000 0.288 70 R C -2.819 173.465 176.300 -0.026 0.000 1.194 70 R CA -0.421 55.584 56.100 -0.159 0.000 1.006 70 R CB 0.213 30.068 30.300 -0.742 0.000 1.229 70 R HN 0.345 nan 8.270 nan 0.000 0.412 71 V N 2.917 122.882 119.914 0.084 0.000 2.509 71 V HA 0.426 4.546 4.120 -0.000 0.000 0.284 71 V C 0.065 176.165 176.094 0.009 0.000 1.047 71 V CA -0.333 62.001 62.300 0.057 0.000 0.952 71 V CB 1.509 33.401 31.823 0.116 0.000 0.988 71 V HN 0.849 nan 8.190 nan 0.000 0.469 72 E N 4.077 124.259 120.200 -0.030 0.000 2.675 72 E HA 0.344 4.694 4.350 -0.000 0.000 0.236 72 E C -1.727 174.843 176.600 -0.050 0.000 1.059 72 E CA -0.735 55.643 56.400 -0.037 0.000 0.775 72 E CB 1.127 30.812 29.700 -0.026 0.000 1.356 72 E HN 0.489 nan 8.360 nan 0.000 0.403 73 L N 3.198 124.388 121.223 -0.055 0.000 2.315 73 L HA 0.193 4.533 4.340 -0.000 0.000 0.283 73 L C 0.394 177.243 176.870 -0.036 0.000 1.089 73 L CA -0.160 54.630 54.840 -0.082 0.000 0.833 73 L CB 0.606 42.582 42.059 -0.138 0.000 1.170 73 L HN 0.360 nan 8.230 nan 0.000 0.442 74 D N 1.299 121.688 120.400 -0.018 0.000 2.545 74 D HA 0.022 4.662 4.640 -0.000 0.000 0.227 74 D C 1.384 177.720 176.300 0.061 0.000 1.150 74 D CA 0.228 54.262 54.000 0.057 0.000 1.046 74 D CB 0.476 41.311 40.800 0.059 0.000 1.098 74 D HN 0.722 nan 8.370 nan 0.000 0.502 75 T N 0.028 114.624 114.554 0.070 0.000 2.778 75 T HA -0.283 4.067 4.350 -0.000 0.000 0.269 75 T C 1.800 176.664 174.700 0.273 0.000 1.050 75 T CA 1.159 63.337 62.100 0.129 0.000 1.137 75 T CB -0.090 68.860 68.868 0.137 0.000 0.860 75 T HN 0.353 nan 8.240 nan 0.000 0.468 76 K N 1.057 121.602 120.400 0.241 0.000 1.985 76 K HA -0.083 4.237 4.320 -0.000 0.000 0.210 76 K C 2.660 179.376 176.600 0.195 0.000 1.047 76 K CA 1.534 57.962 56.287 0.234 0.000 0.932 76 K CB -0.508 32.086 32.500 0.158 0.000 0.716 76 K HN 0.268 nan 8.250 nan 0.000 0.439 77 S N -0.019 115.767 115.700 0.144 0.000 2.407 77 S HA -0.201 4.269 4.470 -0.000 0.000 0.235 77 S C 1.513 176.183 174.600 0.116 0.000 1.036 77 S CA 1.461 59.726 58.200 0.109 0.000 1.013 77 S CB -0.485 62.763 63.200 0.080 0.000 0.820 77 S HN 0.423 nan 8.310 nan 0.000 0.476 78 Y N 0.605 120.874 120.300 -0.051 0.000 2.084 78 Y HA -0.149 4.401 4.550 -0.000 0.000 0.279 78 Y C 1.871 177.679 175.900 -0.153 0.000 1.119 78 Y CA 1.307 59.299 58.100 -0.181 0.000 1.101 78 Y CB -0.976 37.263 38.460 -0.368 0.000 0.989 78 Y HN 0.287 nan 8.280 nan 0.000 0.484 79 W N 0.602 121.833 121.300 -0.114 0.000 2.358 79 W HA -0.159 4.501 4.660 -0.000 0.000 0.303 79 W C 2.468 178.917 176.519 -0.117 0.000 1.208 79 W CA 1.358 58.578 57.345 -0.208 0.000 1.274 79 W CB -0.455 28.986 29.460 -0.032 0.000 1.138 79 W HN -0.040 nan 8.180 nan 0.000 0.515 80 K N 0.913 121.424 120.400 0.185 0.000 2.160 80 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 80 K C 1.960 178.590 176.600 0.051 0.000 1.047 80 K CA 1.659 58.011 56.287 0.109 0.000 0.930 80 K CB -0.698 31.861 32.500 0.098 0.000 0.720 80 K HN 0.066 nan 8.250 nan 0.000 0.450 81 A N -0.417 122.408 122.820 0.010 0.000 2.209 81 A HA 0.046 4.366 4.320 -0.000 0.000 0.212 81 A C 1.701 179.266 177.584 -0.032 0.000 1.158 81 A CA 0.762 52.791 52.037 -0.013 0.000 0.742 81 A CB -0.314 18.672 19.000 -0.024 0.000 0.790 81 A HN 0.275 nan 8.150 nan 0.000 0.472 82 L N -2.778 118.426 121.223 -0.032 0.000 2.470 82 L HA 0.306 4.646 4.340 -0.000 0.000 0.219 82 L C 1.713 178.601 176.870 0.029 0.000 1.071 82 L CA 0.762 55.593 54.840 -0.016 0.000 0.850 82 L CB 0.177 42.224 42.059 -0.020 0.000 1.040 82 L HN 0.498 nan 8.230 nan 0.000 0.475 83 G N 0.564 109.394 108.800 0.050 0.000 2.227 83 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.168 83 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.168 83 G C 0.092 175.032 174.900 0.066 0.000 1.006 83 G CA -0.602 44.529 45.100 0.050 0.000 0.684 83 G HN 0.129 nan 8.290 nan 0.000 0.489 84 I N 2.489 123.120 120.570 0.101 0.000 2.315 84 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 84 I C 0.233 176.412 176.117 0.104 0.000 1.006 84 I CA -0.499 60.859 61.300 0.096 0.000 1.265 84 I CB 1.782 39.833 38.000 0.087 0.000 1.387 84 I HN 0.006 nan 8.210 nan 0.000 0.475 85 S N 8.504 124.248 115.700 0.073 0.000 2.411 85 S HA 0.252 4.722 4.470 -0.000 0.000 0.304 85 S C -1.905 172.695 174.600 -0.001 0.000 1.098 85 S CA -1.026 57.205 58.200 0.051 0.000 1.068 85 S CB 0.003 63.228 63.200 0.041 0.000 1.032 85 S HN 0.460 nan 8.310 nan 0.000 0.511 86 P HA 0.186 nan 4.420 nan 0.000 0.274 86 P C 0.551 177.698 177.300 -0.255 0.000 1.256 86 P CA -0.610 62.403 63.100 -0.145 0.000 0.795 86 P CB 0.681 32.431 31.700 0.083 0.000 1.038 87 F N 0.655 120.218 119.950 -0.646 0.000 2.094 87 F HA -0.014 4.513 4.527 -0.000 0.000 0.291 87 F C 1.186 176.734 175.800 -0.419 0.000 1.109 87 F CA 1.040 58.624 58.000 -0.693 0.000 1.221 87 F CB -0.873 37.564 39.000 -0.940 0.000 1.014 87 F HN 0.310 nan 8.300 nan 0.000 0.473 88 H N 0.940 120.057 119.070 0.079 0.000 2.815 88 H HA 0.073 4.629 4.556 -0.000 0.000 0.350 88 H C 1.235 176.514 175.328 -0.083 0.000 1.080 88 H CA 0.253 56.312 56.048 0.019 0.000 1.433 88 H CB 0.462 30.343 29.762 0.198 0.000 1.432 88 H HN 0.158 nan 8.280 nan 0.000 0.592 89 E N 2.005 122.115 120.200 -0.149 0.000 2.158 89 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 89 E C -0.280 176.316 176.600 -0.006 0.000 0.982 89 E CA 0.937 57.233 56.400 -0.174 0.000 0.823 89 E CB 0.187 29.650 29.700 -0.395 0.000 0.766 89 E HN 0.698 nan 8.360 nan 0.000 0.468 90 Y N -2.521 117.854 120.300 0.125 0.000 2.925 90 Y HA 0.636 5.186 4.550 -0.000 0.000 0.349 90 Y C -1.472 174.439 175.900 0.017 0.000 1.342 90 Y CA -1.712 56.422 58.100 0.057 0.000 1.093 90 Y CB 0.542 39.020 38.460 0.030 0.000 1.571 90 Y HN -0.137 nan 8.280 nan 0.000 0.438 91 A N 0.260 123.203 122.820 0.204 0.000 2.475 91 A HA 0.837 5.157 4.320 -0.000 0.000 0.301 91 A C -1.359 176.265 177.584 0.068 0.000 1.059 91 A CA -0.693 51.301 52.037 -0.072 0.000 0.710 91 A CB 1.945 20.506 19.000 -0.732 0.000 1.288 91 A HN 0.708 nan 8.150 nan 0.000 0.408 92 E N -0.073 120.208 120.200 0.136 0.000 2.416 92 E HA 0.647 4.997 4.350 -0.000 0.000 0.273 92 E C -1.685 175.007 176.600 0.154 0.000 0.935 92 E CA -0.943 55.531 56.400 0.123 0.000 0.784 92 E CB 2.698 32.475 29.700 0.128 0.000 1.301 92 E HN 0.351 nan 8.360 nan 0.000 0.454 93 V N 1.716 121.722 119.914 0.153 0.000 2.532 93 V HA 0.258 4.378 4.120 -0.000 0.000 0.294 93 V C -0.808 175.479 176.094 0.323 0.000 1.036 93 V CA -0.786 61.650 62.300 0.227 0.000 0.876 93 V CB 1.641 33.577 31.823 0.188 0.000 1.012 93 V HN 0.396 nan 8.190 nan 0.000 0.432 94 V N 6.389 126.480 119.914 0.295 0.000 2.435 94 V HA 0.807 4.927 4.120 -0.000 0.000 0.290 94 V C -0.441 175.865 176.094 0.353 0.000 1.030 94 V CA -0.507 61.940 62.300 0.245 0.000 0.881 94 V CB 1.223 33.164 31.823 0.196 0.000 0.983 94 V HN 0.859 nan 8.190 nan 0.000 0.445 95 F N 0.905 120.921 119.950 0.110 0.000 2.744 95 F HA 0.704 5.231 4.527 -0.000 0.000 0.311 95 F C -0.635 175.189 175.800 0.041 0.000 1.144 95 F CA -0.868 57.167 58.000 0.058 0.000 0.938 95 F CB 1.123 40.131 39.000 0.013 0.000 1.292 95 F HN 0.280 nan 8.300 nan 0.000 0.444 96 T N 1.873 116.471 114.554 0.074 0.000 2.837 96 T HA 0.823 5.173 4.350 -0.000 0.000 0.285 96 T C -0.285 174.438 174.700 0.037 0.000 0.984 96 T CA -0.108 61.965 62.100 -0.045 0.000 1.049 96 T CB 1.380 70.240 68.868 -0.012 0.000 0.947 96 T HN 0.989 nan 8.240 nan 0.000 0.472 97 A N 2.507 125.284 122.820 -0.072 0.000 2.423 97 A HA 0.732 5.052 4.320 -0.000 0.000 0.304 97 A C 0.523 178.020 177.584 -0.144 0.000 1.104 97 A CA -0.849 51.123 52.037 -0.107 0.000 0.757 97 A CB 0.586 19.406 19.000 -0.300 0.000 1.313 97 A HN 0.722 nan 8.150 nan 0.000 0.423 98 N N 0.165 118.840 118.700 -0.042 0.000 2.815 98 N HA -0.207 4.532 4.740 -0.000 0.000 0.247 98 N C 0.784 176.248 175.510 -0.076 0.000 1.030 98 N CA 1.748 54.702 53.050 -0.161 0.000 0.881 98 N CB -0.843 37.312 38.487 -0.553 0.000 1.134 98 N HN 0.923 nan 8.380 nan 0.000 0.582 99 D N -0.727 119.662 120.400 -0.018 0.000 2.137 99 D HA -0.035 4.605 4.640 -0.000 0.000 0.202 99 D C 1.141 177.454 176.300 0.021 0.000 0.970 99 D CA 1.421 55.414 54.000 -0.010 0.000 0.837 99 D CB -0.360 40.436 40.800 -0.007 0.000 0.981 99 D HN 0.352 nan 8.370 nan 0.000 0.475 100 S N -0.329 115.404 115.700 0.054 0.000 2.622 100 S HA 0.496 4.966 4.470 -0.000 0.000 0.236 100 S C 0.793 175.429 174.600 0.060 0.000 0.956 100 S CA -0.014 58.219 58.200 0.055 0.000 0.971 100 S CB 0.171 63.411 63.200 0.067 0.000 0.782 100 S HN 0.683 nan 8.310 nan 0.000 0.468 101 G N 0.412 109.248 108.800 0.061 0.000 2.465 101 G HA2 0.014 3.974 3.960 -0.000 0.000 0.681 101 G HA3 0.014 3.974 3.960 -0.000 0.000 0.681 101 G C -1.102 173.869 174.900 0.119 0.000 1.340 101 G CA -1.159 43.989 45.100 0.080 0.000 0.884 101 G HN 0.518 nan 8.290 nan 0.000 0.650 102 H N 1.732 120.848 119.070 0.077 0.000 2.878 102 H HA 0.536 5.092 4.556 -0.000 0.000 0.290 102 H C 0.984 176.389 175.328 0.128 0.000 1.065 102 H CA -0.140 55.982 56.048 0.123 0.000 1.477 102 H CB 0.356 30.191 29.762 0.122 0.000 1.484 102 H HN 0.431 nan 8.280 nan 0.000 0.504 103 R N 2.504 123.221 120.500 0.361 0.000 3.006 103 R HA 0.356 4.696 4.340 -0.000 0.000 0.235 103 R C -0.650 175.872 176.300 0.369 0.000 1.362 103 R CA -0.836 55.345 56.100 0.135 0.000 1.067 103 R CB 0.924 31.053 30.300 -0.285 0.000 1.396 103 R HN 0.755 nan 8.270 nan 0.000 0.504 104 H N 0.335 119.328 119.070 -0.129 0.000 2.800 104 H HA 0.318 4.874 4.556 -0.000 0.000 0.322 104 H C -0.760 174.453 175.328 -0.192 0.000 0.979 104 H CA -0.374 55.658 56.048 -0.026 0.000 1.277 104 H CB 1.105 30.852 29.762 -0.025 0.000 1.484 104 H HN 0.320 nan 8.280 nan 0.000 0.512 105 Y N 1.119 121.499 120.300 0.133 0.000 2.432 105 Y HA 0.349 4.899 4.550 -0.000 0.000 0.322 105 Y C 0.623 176.486 175.900 -0.062 0.000 1.246 105 Y CA -0.488 57.627 58.100 0.026 0.000 1.268 105 Y CB 1.773 40.242 38.460 0.015 0.000 1.276 105 Y HN 0.421 nan 8.280 nan 0.000 0.499 106 T N 2.490 117.091 114.554 0.077 0.000 3.335 106 T HA 0.387 4.737 4.350 -0.000 0.000 0.321 106 T C -0.949 173.734 174.700 -0.027 0.000 0.960 106 T CA -0.504 61.597 62.100 0.002 0.000 1.034 106 T CB 0.252 69.118 68.868 -0.003 0.000 1.040 106 T HN 0.375 nan 8.240 nan 0.000 0.454 107 I N 3.248 123.783 120.570 -0.059 0.000 2.307 107 I HA 0.596 4.766 4.170 -0.000 0.000 0.289 107 I C 0.486 176.578 176.117 -0.041 0.000 1.021 107 I CA -0.491 60.763 61.300 -0.076 0.000 1.224 107 I CB 0.872 38.805 38.000 -0.111 0.000 1.376 107 I HN 0.675 nan 8.210 nan 0.000 0.470 108 A N 5.761 128.567 122.820 -0.023 0.000 2.312 108 A HA 0.918 5.238 4.320 -0.000 0.000 0.326 108 A C -0.500 177.085 177.584 0.002 0.000 1.172 108 A CA -0.447 51.583 52.037 -0.011 0.000 0.821 108 A CB 1.246 20.246 19.000 -0.000 0.000 1.166 108 A HN 0.744 nan 8.150 nan 0.000 0.493 109 A N 1.534 124.351 122.820 -0.005 0.000 2.398 109 A HA 0.633 4.953 4.320 -0.000 0.000 0.301 109 A C -1.351 176.253 177.584 0.034 0.000 1.041 109 A CA -0.401 51.646 52.037 0.016 0.000 0.711 109 A CB 1.096 20.071 19.000 -0.041 0.000 1.240 109 A HN 1.321 nan 8.150 nan 0.000 0.420 110 L N 3.364 124.643 121.223 0.094 0.000 2.280 110 L HA 0.612 4.952 4.340 -0.000 0.000 0.287 110 L C -0.865 176.124 176.870 0.198 0.000 1.023 110 L CA -0.174 54.739 54.840 0.121 0.000 0.819 110 L CB 0.661 42.789 42.059 0.114 0.000 1.212 110 L HN 0.654 nan 8.230 nan 0.000 0.420 111 L N 3.980 125.345 121.223 0.236 0.000 2.360 111 L HA 0.719 5.059 4.340 -0.000 0.000 0.271 111 L C -0.115 177.105 176.870 0.584 0.000 1.057 111 L CA -0.490 54.605 54.840 0.426 0.000 0.803 111 L CB 1.639 43.965 42.059 0.444 0.000 1.207 111 L HN 0.631 nan 8.230 nan 0.000 0.445 112 S N 0.844 116.876 115.700 0.553 0.000 2.584 112 S HA 0.217 4.687 4.470 -0.000 0.000 0.280 112 S C -2.134 172.384 174.600 -0.137 0.000 1.162 112 S CA -0.600 57.696 58.200 0.160 0.000 0.951 112 S CB 2.155 65.427 63.200 0.120 0.000 1.108 112 S HN 0.348 nan 8.310 nan 0.000 0.464 113 P HA -0.212 nan 4.420 nan 0.000 0.226 113 P C 0.278 177.528 177.300 -0.084 0.000 1.154 113 P CA 1.947 64.637 63.100 -0.683 0.000 0.918 113 P CB -0.012 31.420 31.700 -0.446 0.000 0.790 114 Y N -2.843 117.392 120.300 -0.108 0.000 2.500 114 Y HA 0.444 4.994 4.550 -0.000 0.000 0.246 114 Y C 0.949 176.884 175.900 0.059 0.000 1.146 114 Y CA -0.156 57.915 58.100 -0.048 0.000 1.230 114 Y CB 0.488 38.828 38.460 -0.200 0.000 1.214 114 Y HN -0.138 nan 8.280 nan 0.000 0.526 115 S N -0.003 115.848 115.700 0.251 0.000 2.556 115 S HA 0.707 5.177 4.470 -0.000 0.000 0.271 115 S C -1.706 173.023 174.600 0.215 0.000 1.135 115 S CA -0.448 57.860 58.200 0.180 0.000 0.858 115 S CB 1.230 64.474 63.200 0.073 0.000 1.114 115 S HN 0.185 nan 8.310 nan 0.000 0.468 116 Y N -0.334 119.973 120.300 0.011 0.000 2.656 116 Y HA 0.823 5.373 4.550 -0.000 0.000 0.334 116 Y C -1.337 174.562 175.900 -0.001 0.000 1.179 116 Y CA -0.894 57.205 58.100 -0.000 0.000 1.050 116 Y CB 0.932 39.360 38.460 -0.054 0.000 1.308 116 Y HN 0.535 nan 8.280 nan 0.000 0.456 117 S N 0.972 116.858 115.700 0.310 0.000 2.540 117 S HA 0.771 5.241 4.470 -0.000 0.000 0.275 117 S C -1.242 173.487 174.600 0.215 0.000 1.123 117 S CA -0.668 57.640 58.200 0.180 0.000 0.907 117 S CB 1.849 65.105 63.200 0.093 0.000 1.081 117 S HN 0.950 nan 8.310 nan 0.000 0.476 118 T N -0.795 113.860 114.554 0.167 0.000 2.893 118 T HA 0.835 5.185 4.350 -0.000 0.000 0.291 118 T C -0.552 174.187 174.700 0.065 0.000 1.028 118 T CA -0.810 61.359 62.100 0.115 0.000 0.995 118 T CB 1.919 70.867 68.868 0.133 0.000 1.051 118 T HN 0.555 nan 8.240 nan 0.000 0.470 119 T N 0.013 114.587 114.554 0.034 0.000 2.900 119 T HA 0.719 5.069 4.350 -0.000 0.000 0.303 119 T C -1.637 173.061 174.700 -0.004 0.000 1.142 119 T CA -0.485 61.627 62.100 0.019 0.000 1.007 119 T CB 1.314 70.195 68.868 0.022 0.000 1.156 119 T HN 1.204 nan 8.240 nan 0.000 0.490 120 A N 2.793 125.611 122.820 -0.005 0.000 2.371 120 A HA 0.788 5.108 4.320 -0.000 0.000 0.311 120 A C -1.074 176.517 177.584 0.011 0.000 1.068 120 A CA -0.578 51.451 52.037 -0.014 0.000 0.744 120 A CB 1.750 20.725 19.000 -0.042 0.000 1.239 120 A HN 0.755 nan 8.150 nan 0.000 0.435 121 V N 3.173 123.093 119.914 0.010 0.000 2.357 121 V HA 0.340 4.459 4.120 -0.000 0.000 0.284 121 V C -0.349 175.731 176.094 -0.023 0.000 1.018 121 V CA -0.440 61.860 62.300 -0.001 0.000 0.841 121 V CB 1.429 33.249 31.823 -0.005 0.000 0.991 121 V HN 0.658 nan 8.190 nan 0.000 0.437 122 V N 4.491 124.375 119.914 -0.051 0.000 2.407 122 V HA 0.552 4.672 4.120 -0.000 0.000 0.278 122 V C 0.264 176.272 176.094 -0.143 0.000 1.037 122 V CA 0.055 62.247 62.300 -0.179 0.000 0.900 122 V CB 1.658 33.415 31.823 -0.110 0.000 0.983 122 V HN 0.838 nan 8.190 nan 0.000 0.459 123 S N 4.568 120.162 115.700 -0.176 0.000 2.614 123 S HA 0.449 4.919 4.470 -0.000 0.000 0.288 123 S C -0.474 174.057 174.600 -0.115 0.000 1.137 123 S CA -0.741 57.399 58.200 -0.101 0.000 0.992 123 S CB 1.209 64.379 63.200 -0.050 0.000 1.026 123 S HN 0.748 nan 8.310 nan 0.000 0.486 124 N N 3.697 122.333 118.700 -0.106 0.000 2.415 124 N HA 0.416 5.156 4.740 -0.000 0.000 0.248 124 N C -2.256 173.131 175.510 -0.204 0.000 1.271 124 N CA -1.135 51.843 53.050 -0.119 0.000 0.913 124 N CB 0.508 38.948 38.487 -0.079 0.000 1.129 124 N HN 0.380 nan 8.380 nan 0.000 0.444 125 P HA 0.020 nan 4.420 nan 0.000 0.296 125 P C -0.374 176.792 177.300 -0.222 0.000 1.295 125 P CA -0.194 62.626 63.100 -0.467 0.000 0.754 125 P CB 0.357 31.760 31.700 -0.496 0.000 1.311 126 Q N 1.550 121.247 119.800 -0.172 0.000 3.027 126 Q HA 0.181 4.520 4.340 -0.000 0.000 0.260 126 Q C -0.923 175.029 176.000 -0.081 0.000 1.379 126 Q CA 0.536 56.281 55.803 -0.096 0.000 1.038 126 Q CB -1.560 27.138 28.738 -0.066 0.000 1.578 126 Q HN 0.348 nan 8.270 nan 0.000 0.571 127 N N 0.000 118.652 118.700 -0.080 0.000 1.763 127 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 127 N CA 0.000 53.015 53.050 -0.058 0.000 0.885 127 N CB 0.000 38.450 38.487 -0.061 0.000 1.341 127 N HN 0.000 nan 8.380 nan 0.000 0.667