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 1kgi_1_A 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 0.000 174.542 174.600 -0.097 0.000 1.055 8 S CA 0.000 58.140 58.200 -0.100 0.000 1.107 8 S CB 0.000 63.131 63.200 -0.114 0.000 0.593 9 K N -0.320 119.999 120.400 -0.136 0.000 2.136 9 K HA 0.641 4.961 4.320 -0.000 0.000 0.237 9 K C 0.057 176.561 176.600 -0.160 0.000 1.048 9 K CA -0.018 56.205 56.287 -0.108 0.000 0.880 9 K CB -0.115 32.363 32.500 -0.036 0.000 1.105 9 K HN 0.760 nan 8.250 nan 0.000 0.507 10 C N -1.952 117.208 119.300 -0.234 0.000 4.169 10 C HA 0.134 4.594 4.460 -0.000 0.000 0.419 10 C C -1.514 172.966 174.990 -0.850 0.000 1.114 10 C CA 0.399 59.122 59.018 -0.493 0.000 2.201 10 C CB -0.099 27.460 27.740 -0.302 0.000 2.652 10 C HN 0.644 nan 8.230 nan 0.000 0.398 11 P HA 0.070 nan 4.420 nan 0.000 0.214 11 P C -0.066 177.034 177.300 -0.333 0.000 1.162 11 P CA 1.298 64.243 63.100 -0.258 0.000 0.874 11 P CB 0.275 31.896 31.700 -0.131 0.000 0.784 12 L N -1.065 119.894 121.223 -0.441 0.000 2.406 12 L HA 0.583 4.923 4.340 -0.000 0.000 0.272 12 L C -0.984 175.780 176.870 -0.177 0.000 0.980 12 L CA -0.714 53.900 54.840 -0.376 0.000 0.831 12 L CB 1.489 43.149 42.059 -0.665 0.000 1.253 12 L HN -0.168 nan 8.230 nan 0.000 0.406 13 M N 4.941 124.486 119.600 -0.091 0.000 2.530 13 M HA 0.743 5.222 4.480 -0.000 0.000 0.307 13 M C -1.841 174.425 176.300 -0.057 0.000 1.161 13 M CA -0.682 54.595 55.300 -0.038 0.000 0.903 13 M CB 2.137 34.757 32.600 0.032 0.000 1.711 13 M HN 0.379 nan 8.290 nan 0.000 0.451 14 V N 3.447 123.309 119.914 -0.086 0.000 2.604 14 V HA 0.633 4.753 4.120 -0.000 0.000 0.305 14 V C -1.039 174.984 176.094 -0.119 0.000 1.043 14 V CA -0.687 61.557 62.300 -0.092 0.000 0.888 14 V CB 2.055 33.822 31.823 -0.094 0.000 0.995 14 V HN 0.806 nan 8.190 nan 0.000 0.429 15 K N 3.554 123.897 120.400 -0.095 0.000 2.507 15 K HA 0.763 5.083 4.320 -0.000 0.000 0.251 15 K C -1.754 174.788 176.600 -0.096 0.000 0.943 15 K CA -0.373 55.856 56.287 -0.096 0.000 0.794 15 K CB 2.027 34.491 32.500 -0.060 0.000 1.188 15 K HN 0.422 nan 8.250 nan 0.000 0.428 16 V N 5.319 125.159 119.914 -0.124 0.000 2.656 16 V HA 0.573 4.693 4.120 -0.000 0.000 0.307 16 V C -0.582 175.428 176.094 -0.140 0.000 1.051 16 V CA -0.874 61.336 62.300 -0.149 0.000 0.893 16 V CB 1.536 33.219 31.823 -0.234 0.000 0.999 16 V HN 0.681 nan 8.190 nan 0.000 0.426 17 L N 2.671 123.833 121.223 -0.102 0.000 2.341 17 L HA 0.655 4.995 4.340 -0.000 0.000 0.267 17 L C -0.806 176.036 176.870 -0.047 0.000 1.009 17 L CA -0.598 54.206 54.840 -0.060 0.000 0.819 17 L CB 2.299 44.353 42.059 -0.009 0.000 1.323 17 L HN 0.589 nan 8.230 nan 0.000 0.425 18 D N 0.906 121.310 120.400 0.006 0.000 2.349 18 D HA 0.355 4.995 4.640 -0.000 0.000 0.232 18 D C 0.336 176.742 176.300 0.177 0.000 1.071 18 D CA -0.302 53.762 54.000 0.106 0.000 0.832 18 D CB 2.258 43.138 40.800 0.133 0.000 1.086 18 D HN 0.611 nan 8.370 nan 0.000 0.504 19 A N 3.333 126.299 122.820 0.244 0.000 2.167 19 A HA 0.022 4.342 4.320 -0.000 0.000 0.214 19 A C 1.887 179.588 177.584 0.194 0.000 1.151 19 A CA 0.489 52.641 52.037 0.192 0.000 0.735 19 A CB 0.158 19.265 19.000 0.179 0.000 0.802 19 A HN 0.484 nan 8.150 nan 0.000 0.467 20 V N -0.397 119.686 119.914 0.281 0.000 2.446 20 V HA -0.077 4.042 4.120 -0.000 0.000 0.244 20 V C 2.290 178.491 176.094 0.178 0.000 1.039 20 V CA 1.634 64.070 62.300 0.228 0.000 1.045 20 V CB -0.542 31.465 31.823 0.306 0.000 0.681 20 V HN 0.517 nan 8.190 nan 0.000 0.459 21 R N 0.048 120.664 120.500 0.193 0.000 2.334 21 R HA 0.289 4.629 4.340 -0.000 0.000 0.212 21 R C 1.354 177.713 176.300 0.098 0.000 0.897 21 R CA 0.608 56.787 56.100 0.133 0.000 1.056 21 R CB 0.393 30.773 30.300 0.133 0.000 1.046 21 R HN 0.509 nan 8.270 nan 0.000 0.513 22 G N 2.334 111.194 108.800 0.100 0.000 2.333 22 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.296 22 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.296 22 G C -0.124 174.810 174.900 0.057 0.000 1.059 22 G CA 0.652 45.794 45.100 0.071 0.000 1.050 22 G HN 0.467 nan 8.290 nan 0.000 0.508 23 S N -1.883 113.852 115.700 0.059 0.000 2.643 23 S HA 0.851 5.321 4.470 -0.000 0.000 0.270 23 S C -3.306 171.309 174.600 0.026 0.000 1.166 23 S CA -1.375 56.850 58.200 0.041 0.000 0.815 23 S CB 2.485 65.714 63.200 0.048 0.000 1.139 23 S HN 0.088 nan 8.310 nan 0.000 0.472 24 P HA 0.428 nan 4.420 nan 0.000 0.272 24 P C -1.129 176.150 177.300 -0.035 0.000 1.223 24 P CA -0.179 62.906 63.100 -0.026 0.000 0.784 24 P CB 0.405 32.090 31.700 -0.026 0.000 0.923 25 A N 3.017 125.757 122.820 -0.133 0.000 2.391 25 A HA 0.397 4.717 4.320 -0.000 0.000 0.316 25 A C -0.117 177.368 177.584 -0.166 0.000 1.381 25 A CA -0.357 51.520 52.037 -0.267 0.000 0.998 25 A CB -0.473 18.093 19.000 -0.723 0.000 1.147 25 A HN 0.345 nan 8.150 nan 0.000 0.545 26 V N 2.471 122.401 119.914 0.028 0.000 2.686 26 V HA 0.275 4.395 4.120 -0.000 0.000 0.295 26 V C 0.971 177.097 176.094 0.054 0.000 1.057 26 V CA 0.488 62.798 62.300 0.018 0.000 1.012 26 V CB 0.999 32.839 31.823 0.028 0.000 1.006 26 V HN 1.061 nan 8.190 nan 0.000 0.477 27 D N 1.413 121.810 120.400 -0.004 0.000 3.041 27 D HA -0.160 4.480 4.640 -0.000 0.000 0.220 27 D C -0.110 176.191 176.300 0.002 0.000 1.157 27 D CA 0.762 54.764 54.000 0.002 0.000 0.876 27 D CB -0.664 40.148 40.800 0.021 0.000 1.107 27 D HN 0.328 nan 8.370 nan 0.000 0.422 28 V N 0.463 120.341 119.914 -0.060 0.000 2.521 28 V HA 0.489 4.609 4.120 -0.000 0.000 0.286 28 V C 1.224 177.266 176.094 -0.087 0.000 1.034 28 V CA 0.097 62.333 62.300 -0.108 0.000 1.045 28 V CB 1.061 32.723 31.823 -0.269 0.000 0.974 28 V HN 0.393 nan 8.190 nan 0.000 0.480 29 A N 5.876 128.661 122.820 -0.058 0.000 2.409 29 A HA 0.587 4.907 4.320 -0.000 0.000 0.267 29 A C -0.325 177.216 177.584 -0.073 0.000 1.127 29 A CA -0.215 51.788 52.037 -0.056 0.000 0.795 29 A CB 0.320 19.299 19.000 -0.034 0.000 1.061 29 A HN 0.694 nan 8.150 nan 0.000 0.502 30 V N 3.634 123.499 119.914 -0.082 0.000 2.540 30 V HA 0.439 4.558 4.120 -0.000 0.000 0.302 30 V C -0.082 175.950 176.094 -0.103 0.000 1.035 30 V CA -0.609 61.639 62.300 -0.087 0.000 0.873 30 V CB 1.675 33.445 31.823 -0.089 0.000 0.992 30 V HN 0.919 nan 8.190 nan 0.000 0.428 31 K N 3.239 123.569 120.400 -0.117 0.000 2.397 31 K HA 0.778 5.098 4.320 -0.000 0.000 0.253 31 K C -1.466 174.968 176.600 -0.277 0.000 0.932 31 K CA -0.646 55.499 56.287 -0.238 0.000 0.795 31 K CB 2.604 34.971 32.500 -0.221 0.000 1.159 31 K HN 0.453 nan 8.250 nan 0.000 0.424 32 V N 4.027 123.726 119.914 -0.358 0.000 2.495 32 V HA 0.543 4.663 4.120 -0.000 0.000 0.298 32 V C -0.874 175.032 176.094 -0.314 0.000 1.031 32 V CA -0.793 61.423 62.300 -0.141 0.000 0.871 32 V CB 0.786 32.705 31.823 0.161 0.000 0.988 32 V HN 0.564 nan 8.190 nan 0.000 0.432 33 F N 2.458 122.495 119.950 0.144 0.000 2.577 33 F HA 0.683 5.210 4.527 -0.000 0.000 0.318 33 F C 0.030 175.981 175.800 0.253 0.000 1.065 33 F CA -0.818 57.301 58.000 0.197 0.000 0.929 33 F CB 2.130 41.172 39.000 0.070 0.000 1.237 33 F HN 0.290 nan 8.300 nan 0.000 0.468 34 K N 2.156 122.812 120.400 0.427 0.000 2.397 34 K HA 0.365 4.685 4.320 -0.000 0.000 0.253 34 K C -0.988 175.596 176.600 -0.027 0.000 0.932 34 K CA -0.834 55.430 56.287 -0.038 0.000 0.795 34 K CB 1.811 34.074 32.500 -0.395 0.000 1.159 34 K HN 0.657 nan 8.250 nan 0.000 0.424 35 K N 1.823 121.947 120.400 -0.461 0.000 2.295 35 K HA 0.086 4.406 4.320 -0.000 0.000 0.270 35 K C 0.048 176.360 176.600 -0.479 0.000 1.011 35 K CA 0.000 55.770 56.287 -0.863 0.000 0.953 35 K CB 0.749 32.503 32.500 -1.243 0.000 0.956 35 K HN 0.790 nan 8.250 nan 0.000 0.477 36 T N -0.323 113.989 114.554 -0.404 0.000 2.888 36 T HA 0.390 4.740 4.350 -0.000 0.000 0.283 36 T C 1.277 175.837 174.700 -0.232 0.000 1.013 36 T CA -0.237 61.715 62.100 -0.247 0.000 0.938 36 T CB 1.097 69.864 68.868 -0.167 0.000 1.298 36 T HN 0.520 nan 8.240 nan 0.000 0.580 37 A N 0.944 123.668 122.820 -0.159 0.000 1.898 37 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 37 A C 1.965 179.468 177.584 -0.134 0.000 1.181 37 A CA 1.704 53.662 52.037 -0.132 0.000 0.620 37 A CB -1.073 17.872 19.000 -0.092 0.000 0.819 37 A HN 0.965 nan 8.150 nan 0.000 0.442 38 D N -1.934 118.388 120.400 -0.130 0.000 2.340 38 D HA 0.223 4.863 4.640 -0.000 0.000 0.220 38 D C 1.048 177.255 176.300 -0.155 0.000 1.039 38 D CA 0.942 54.871 54.000 -0.118 0.000 0.866 38 D CB -0.286 40.461 40.800 -0.089 0.000 0.913 38 D HN 0.811 nan 8.370 nan 0.000 0.523 39 G N 0.083 108.744 108.800 -0.231 0.000 2.131 39 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.223 39 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.223 39 G C 0.033 174.687 174.900 -0.410 0.000 0.990 39 G CA 0.072 44.980 45.100 -0.322 0.000 0.671 39 G HN 0.380 nan 8.290 nan 0.000 0.521 40 S N -0.493 115.000 115.700 -0.345 0.000 2.541 40 S HA 0.637 5.107 4.470 -0.000 0.000 0.283 40 S C -0.163 174.229 174.600 -0.347 0.000 1.196 40 S CA -0.489 57.544 58.200 -0.278 0.000 1.062 40 S CB 0.848 63.977 63.200 -0.118 0.000 1.009 40 S HN 0.348 nan 8.310 nan 0.000 0.502 41 W N 2.444 123.697 121.300 -0.077 0.000 2.316 41 W HA 0.403 5.063 4.660 -0.000 0.000 0.311 41 W C 0.660 177.197 176.519 0.031 0.000 1.217 41 W CA -0.538 56.773 57.345 -0.057 0.000 1.199 41 W CB 0.472 29.831 29.460 -0.168 0.000 1.202 41 W HN 0.630 nan 8.180 nan 0.000 0.528 42 E N 2.943 123.368 120.200 0.375 0.000 2.288 42 E HA 0.538 4.888 4.350 -0.000 0.000 0.268 42 E C -2.739 174.136 176.600 0.458 0.000 0.885 42 E CA -2.811 53.788 56.400 0.332 0.000 0.767 42 E CB 1.937 31.741 29.700 0.173 0.000 1.220 42 E HN 0.005 nan 8.360 nan 0.000 0.427 43 P HA -0.032 nan 4.420 nan 0.000 0.264 43 P C -1.169 176.223 177.300 0.154 0.000 1.193 43 P CA 0.197 63.386 63.100 0.147 0.000 0.763 43 P CB 0.179 31.927 31.700 0.080 0.000 0.810 44 F N 3.635 123.540 119.950 -0.074 0.000 2.537 44 F HA 0.592 5.119 4.527 -0.000 0.000 0.275 44 F C 0.207 175.998 175.800 -0.014 0.000 0.947 44 F CA 0.619 58.635 58.000 0.027 0.000 1.238 44 F CB 0.291 39.385 39.000 0.157 0.000 1.071 44 F HN 0.373 nan 8.300 nan 0.000 0.749 45 A N -0.401 122.348 122.820 -0.117 0.000 2.586 45 A HA 0.680 5.000 4.320 -0.000 0.000 0.290 45 A C -1.167 176.323 177.584 -0.157 0.000 1.086 45 A CA 0.067 51.987 52.037 -0.195 0.000 0.665 45 A CB 0.646 19.531 19.000 -0.192 0.000 1.279 45 A HN 0.615 nan 8.150 nan 0.000 0.423 46 S N -0.990 114.625 115.700 -0.142 0.000 2.567 46 S HA 0.945 5.415 4.470 -0.000 0.000 0.270 46 S C -0.276 174.263 174.600 -0.102 0.000 1.152 46 S CA 0.170 58.291 58.200 -0.133 0.000 0.835 46 S CB 1.009 64.119 63.200 -0.149 0.000 1.115 46 S HN 2.755 nan 8.310 nan 0.000 0.459 47 G N 0.652 109.397 108.800 -0.092 0.000 2.340 47 G HA2 0.563 4.523 3.960 -0.000 0.000 0.299 47 G HA3 0.563 4.523 3.960 -0.000 0.000 0.299 47 G C -2.405 172.448 174.900 -0.079 0.000 1.291 47 G CA -0.936 44.116 45.100 -0.080 0.000 0.841 47 G HN 0.754 nan 8.290 nan 0.000 0.500 48 K N 0.358 120.713 120.400 -0.076 0.000 2.422 48 K HA 0.597 4.917 4.320 -0.000 0.000 0.251 48 K C -0.144 176.401 176.600 -0.092 0.000 0.933 48 K CA -0.720 55.522 56.287 -0.076 0.000 0.798 48 K CB 2.200 34.668 32.500 -0.055 0.000 1.238 48 K HN 0.818 nan 8.250 nan 0.000 0.428 49 T N -0.530 113.960 114.554 -0.107 0.000 2.940 49 T HA 0.353 4.703 4.350 -0.000 0.000 0.309 49 T C 0.533 175.175 174.700 -0.097 0.000 1.056 49 T CA -0.713 61.310 62.100 -0.128 0.000 1.137 49 T CB 1.051 69.831 68.868 -0.147 0.000 0.976 49 T HN 0.599 nan 8.240 nan 0.000 0.547 50 A N 2.171 124.928 122.820 -0.105 0.000 2.301 50 A HA 0.451 4.771 4.320 -0.000 0.000 0.287 50 A C 1.631 179.183 177.584 -0.052 0.000 1.274 50 A CA -0.667 51.329 52.037 -0.068 0.000 0.865 50 A CB 0.002 18.965 19.000 -0.061 0.000 1.324 50 A HN 0.873 nan 8.150 nan 0.000 0.508 51 E N 0.230 120.412 120.200 -0.030 0.000 2.209 51 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 51 E C 2.162 178.749 176.600 -0.021 0.000 0.993 51 E CA 1.691 58.080 56.400 -0.018 0.000 0.819 51 E CB -0.441 29.255 29.700 -0.007 0.000 0.745 51 E HN 0.700 nan 8.360 nan 0.000 0.477 52 S N -0.962 114.722 115.700 -0.028 0.000 2.522 52 S HA 0.124 4.594 4.470 -0.000 0.000 0.227 52 S C 1.656 176.226 174.600 -0.051 0.000 0.986 52 S CA 0.764 58.949 58.200 -0.025 0.000 0.929 52 S CB 0.161 63.357 63.200 -0.007 0.000 0.769 52 S HN 0.311 nan 8.310 nan 0.000 0.529 53 G N 0.498 109.252 108.800 -0.076 0.000 2.159 53 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.256 53 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.256 53 G C -0.275 174.540 174.900 -0.143 0.000 0.977 53 G CA 0.234 45.271 45.100 -0.106 0.000 0.652 53 G HN 0.626 nan 8.290 nan 0.000 0.531 54 E N -0.807 119.286 120.200 -0.179 0.000 2.212 54 E HA 0.715 5.065 4.350 -0.000 0.000 0.270 54 E C -0.780 175.573 176.600 -0.411 0.000 0.956 54 E CA -1.052 55.166 56.400 -0.303 0.000 0.825 54 E CB 2.220 31.690 29.700 -0.383 0.000 1.167 54 E HN 0.199 nan 8.360 nan 0.000 0.400 55 L N 2.849 123.807 121.223 -0.442 0.000 2.372 55 L HA 0.340 4.680 4.340 -0.000 0.000 0.274 55 L C -1.362 175.290 176.870 -0.363 0.000 0.988 55 L CA -0.375 54.259 54.840 -0.343 0.000 0.833 55 L CB 0.681 42.627 42.059 -0.190 0.000 1.236 55 L HN 0.548 nan 8.230 nan 0.000 0.410 56 H N 3.131 122.161 119.070 -0.067 0.000 2.693 56 H HA 0.601 5.157 4.556 -0.000 0.000 0.348 56 H C 0.776 176.059 175.328 -0.075 0.000 1.222 56 H CA -0.397 55.607 56.048 -0.073 0.000 1.270 56 H CB 1.610 31.334 29.762 -0.062 0.000 1.798 56 H HN 0.747 nan 8.280 nan 0.000 0.592 57 G N 0.615 109.454 108.800 0.066 0.000 2.225 57 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.267 57 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.267 57 G C 1.009 175.884 174.900 -0.042 0.000 1.024 57 G CA 0.677 45.774 45.100 -0.004 0.000 0.784 57 G HN 0.533 nan 8.290 nan 0.000 0.507 58 L N -1.302 119.887 121.223 -0.057 0.000 2.156 58 L HA 0.192 4.532 4.340 -0.000 0.000 0.208 58 L C 1.704 178.515 176.870 -0.099 0.000 1.095 58 L CA 1.858 56.651 54.840 -0.078 0.000 0.770 58 L CB 0.055 42.075 42.059 -0.065 0.000 0.914 58 L HN 0.513 nan 8.230 nan 0.000 0.439 59 T N -2.399 112.110 114.554 -0.075 0.000 2.661 59 T HA 0.384 4.734 4.350 -0.000 0.000 0.305 59 T C -0.955 173.748 174.700 0.006 0.000 1.441 59 T CA -0.099 61.980 62.100 -0.034 0.000 0.999 59 T CB 1.529 70.476 68.868 0.132 0.000 1.650 59 T HN 0.131 nan 8.240 nan 0.000 0.489 60 T N -1.093 113.516 114.554 0.093 0.000 2.907 60 T HA 0.502 4.852 4.350 -0.000 0.000 0.290 60 T C 0.432 175.272 174.700 0.232 0.000 1.066 60 T CA -0.640 61.526 62.100 0.110 0.000 1.012 60 T CB 1.536 70.455 68.868 0.085 0.000 1.184 60 T HN 0.505 nan 8.240 nan 0.000 0.522 61 D N -0.040 120.497 120.400 0.229 0.000 2.144 61 D HA -0.117 4.523 4.640 -0.000 0.000 0.200 61 D C 1.635 178.136 176.300 0.336 0.000 0.978 61 D CA 1.125 55.333 54.000 0.347 0.000 0.833 61 D CB 0.216 41.186 40.800 0.282 0.000 0.961 61 D HN 0.788 nan 8.370 nan 0.000 0.470 62 E N 1.101 121.427 120.200 0.210 0.000 2.106 62 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 62 E C 2.013 178.749 176.600 0.226 0.000 0.984 62 E CA 0.711 57.211 56.400 0.166 0.000 0.806 62 E CB 0.189 29.949 29.700 0.101 0.000 0.750 62 E HN 0.091 nan 8.360 nan 0.000 0.458 63 K N -0.322 120.236 120.400 0.264 0.000 2.137 63 K HA -0.083 4.237 4.320 -0.000 0.000 0.202 63 K C 0.486 177.415 176.600 0.548 0.000 1.052 63 K CA 0.194 56.674 56.287 0.322 0.000 0.961 63 K CB -0.009 32.622 32.500 0.218 0.000 0.741 63 K HN 0.010 nan 8.250 nan 0.000 0.452 64 F N 3.673 123.845 119.950 0.370 0.000 2.652 64 F HA 0.087 4.614 4.527 -0.000 0.000 0.352 64 F C 0.185 176.100 175.800 0.191 0.000 1.259 64 F CA -0.305 57.870 58.000 0.291 0.000 1.249 64 F CB -0.547 38.545 39.000 0.153 0.000 1.628 64 F HN 0.000 nan 8.300 nan 0.000 0.654 65 T N 0.333 114.919 114.554 0.053 0.000 2.814 65 T HA 0.371 4.721 4.350 -0.000 0.000 0.284 65 T C 0.124 174.667 174.700 -0.262 0.000 0.998 65 T CA -0.937 61.155 62.100 -0.014 0.000 0.935 65 T CB 0.585 69.520 68.868 0.112 0.000 1.167 65 T HN 0.284 nan 8.240 nan 0.000 0.545 66 E N -0.048 120.056 120.200 -0.160 0.000 2.413 66 E HA 0.519 4.869 4.350 -0.000 0.000 0.263 66 E C 0.592 177.083 176.600 -0.182 0.000 1.015 66 E CA 0.711 57.008 56.400 -0.171 0.000 0.916 66 E CB 0.018 29.674 29.700 -0.073 0.000 0.947 66 E HN 1.121 nan 8.360 nan 0.000 0.440 67 G N -0.094 108.590 108.800 -0.193 0.000 2.337 67 G HA2 0.252 4.212 3.960 -0.000 0.000 0.298 67 G HA3 0.252 4.212 3.960 -0.000 0.000 0.298 67 G C -1.553 173.153 174.900 -0.323 0.000 1.335 67 G CA -0.890 44.022 45.100 -0.313 0.000 0.875 67 G HN 0.395 nan 8.290 nan 0.000 0.579 68 V N 0.998 120.658 119.914 -0.423 0.000 2.370 68 V HA 0.602 4.722 4.120 -0.000 0.000 0.279 68 V C -0.714 175.169 176.094 -0.352 0.000 1.029 68 V CA -0.405 61.729 62.300 -0.277 0.000 0.870 68 V CB 0.476 32.188 31.823 -0.185 0.000 0.984 68 V HN 0.568 nan 8.190 nan 0.000 0.451 69 Y N 3.455 123.549 120.300 -0.342 0.000 2.528 69 Y HA 0.726 5.276 4.550 -0.000 0.000 0.335 69 Y C 0.355 176.084 175.900 -0.285 0.000 1.093 69 Y CA -0.993 56.914 58.100 -0.321 0.000 1.134 69 Y CB 1.714 39.744 38.460 -0.716 0.000 1.253 69 Y HN 0.479 nan 8.280 nan 0.000 0.478 70 R N 1.124 121.592 120.500 -0.052 0.000 2.483 70 R HA 0.701 5.041 4.340 -0.000 0.000 0.303 70 R C -2.305 174.014 176.300 0.031 0.000 0.987 70 R CA -0.499 55.467 56.100 -0.224 0.000 0.881 70 R CB 1.154 30.934 30.300 -0.865 0.000 1.177 70 R HN 0.567 nan 8.270 nan 0.000 0.451 71 V N 4.054 124.027 119.914 0.099 0.000 2.357 71 V HA 0.324 4.444 4.120 -0.000 0.000 0.284 71 V C -0.350 175.771 176.094 0.045 0.000 1.018 71 V CA -0.564 61.802 62.300 0.109 0.000 0.841 71 V CB 1.482 33.416 31.823 0.183 0.000 0.991 71 V HN 0.749 nan 8.190 nan 0.000 0.437 72 E N 5.156 125.362 120.200 0.009 0.000 2.165 72 E HA 0.553 4.903 4.350 -0.000 0.000 0.266 72 E C -1.412 175.153 176.600 -0.057 0.000 0.889 72 E CA -0.635 55.738 56.400 -0.045 0.000 0.756 72 E CB 1.356 30.990 29.700 -0.110 0.000 1.131 72 E HN 0.623 nan 8.360 nan 0.000 0.411 73 L N 3.913 125.101 121.223 -0.057 0.000 2.272 73 L HA 0.288 4.628 4.340 -0.000 0.000 0.289 73 L C 0.028 176.877 176.870 -0.035 0.000 1.032 73 L CA -0.854 53.938 54.840 -0.079 0.000 0.810 73 L CB 1.181 43.160 42.059 -0.132 0.000 1.205 73 L HN 0.533 nan 8.230 nan 0.000 0.422 74 D N 2.049 122.433 120.400 -0.028 0.000 2.545 74 D HA -0.003 4.637 4.640 -0.000 0.000 0.227 74 D C 1.430 177.747 176.300 0.029 0.000 1.150 74 D CA -0.098 53.922 54.000 0.033 0.000 1.046 74 D CB 0.696 41.509 40.800 0.021 0.000 1.098 74 D HN 0.666 nan 8.370 nan 0.000 0.502 75 T N -0.120 114.458 114.554 0.040 0.000 2.951 75 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 75 T C 1.789 176.615 174.700 0.209 0.000 1.073 75 T CA 0.700 62.827 62.100 0.045 0.000 1.134 75 T CB 0.066 68.982 68.868 0.081 0.000 0.884 75 T HN 0.245 nan 8.240 nan 0.000 0.479 76 K N 1.119 121.647 120.400 0.213 0.000 2.002 76 K HA -0.081 4.239 4.320 -0.000 0.000 0.209 76 K C 2.623 179.335 176.600 0.186 0.000 1.048 76 K CA 1.562 57.982 56.287 0.222 0.000 0.930 76 K CB -0.350 32.232 32.500 0.138 0.000 0.714 76 K HN 0.328 nan 8.250 nan 0.000 0.438 77 S N 0.048 115.824 115.700 0.126 0.000 2.383 77 S HA -0.192 4.278 4.470 -0.000 0.000 0.229 77 S C 1.604 176.249 174.600 0.076 0.000 1.030 77 S CA 1.390 59.642 58.200 0.086 0.000 1.002 77 S CB -0.477 62.758 63.200 0.060 0.000 0.829 77 S HN 0.420 nan 8.310 nan 0.000 0.467 78 Y N 0.709 120.962 120.300 -0.079 0.000 2.145 78 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 78 Y C 1.907 177.712 175.900 -0.157 0.000 1.145 78 Y CA 1.420 59.398 58.100 -0.203 0.000 1.148 78 Y CB -0.506 37.708 38.460 -0.411 0.000 0.981 78 Y HN 0.284 nan 8.280 nan 0.000 0.507 79 W N 0.706 122.056 121.300 0.083 0.000 2.409 79 W HA -0.092 4.568 4.660 -0.000 0.000 0.299 79 W C 2.432 178.918 176.519 -0.056 0.000 1.203 79 W CA 1.065 58.406 57.345 -0.007 0.000 1.298 79 W CB -0.188 29.329 29.460 0.095 0.000 1.127 79 W HN -0.143 nan 8.180 nan 0.000 0.528 80 K N 0.238 120.765 120.400 0.211 0.000 2.103 80 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 80 K C 2.187 178.812 176.600 0.042 0.000 1.048 80 K CA 1.404 57.756 56.287 0.108 0.000 0.930 80 K CB -0.539 32.011 32.500 0.084 0.000 0.716 80 K HN 0.120 nan 8.250 nan 0.000 0.444 81 A N 1.183 123.998 122.820 -0.008 0.000 2.019 81 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 81 A C 1.897 179.443 177.584 -0.062 0.000 1.164 81 A CA 1.174 53.181 52.037 -0.050 0.000 0.644 81 A CB -0.434 18.510 19.000 -0.094 0.000 0.805 81 A HN 0.188 nan 8.150 nan 0.000 0.449 82 L N -1.758 119.424 121.223 -0.068 0.000 2.591 82 L HA 0.215 4.555 4.340 -0.000 0.000 0.228 82 L C 1.734 178.619 176.870 0.026 0.000 1.133 82 L CA 0.541 55.358 54.840 -0.039 0.000 0.880 82 L CB -0.171 41.864 42.059 -0.040 0.000 1.033 82 L HN 0.567 nan 8.230 nan 0.000 0.450 83 G N 0.079 108.902 108.800 0.039 0.000 2.175 83 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.244 83 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.244 83 G C 0.329 175.266 174.900 0.062 0.000 0.982 83 G CA -0.450 44.676 45.100 0.043 0.000 0.641 83 G HN 0.116 nan 8.290 nan 0.000 0.527 84 I N 1.668 122.299 120.570 0.102 0.000 2.581 84 I HA 0.387 4.557 4.170 -0.000 0.000 0.288 84 I C 0.498 176.660 176.117 0.074 0.000 1.047 84 I CA 0.170 61.525 61.300 0.091 0.000 1.374 84 I CB 1.434 39.514 38.000 0.135 0.000 1.423 84 I HN 0.045 nan 8.210 nan 0.000 0.549 85 S N 7.326 123.043 115.700 0.028 0.000 2.488 85 S HA 0.353 4.822 4.470 -0.000 0.000 0.310 85 S C -2.050 172.491 174.600 -0.099 0.000 1.093 85 S CA -1.041 57.162 58.200 0.006 0.000 1.129 85 S CB 0.778 63.997 63.200 0.032 0.000 0.989 85 S HN 0.453 nan 8.310 nan 0.000 0.479 86 P HA 0.236 nan 4.420 nan 0.000 0.276 86 P C 0.448 177.487 177.300 -0.436 0.000 1.252 86 P CA -0.617 62.284 63.100 -0.331 0.000 0.802 86 P CB 0.736 32.408 31.700 -0.046 0.000 1.035 87 F N 0.849 120.291 119.950 -0.845 0.000 2.179 87 F HA 0.051 4.578 4.527 -0.000 0.000 0.292 87 F C 1.010 176.507 175.800 -0.506 0.000 1.089 87 F CA 0.803 58.306 58.000 -0.828 0.000 1.295 87 F CB -0.645 37.716 39.000 -1.064 0.000 1.041 87 F HN 0.306 nan 8.300 nan 0.000 0.487 88 H N 0.519 119.546 119.070 -0.072 0.000 2.562 88 H HA 0.142 4.698 4.556 -0.000 0.000 0.352 88 H C 1.168 176.400 175.328 -0.159 0.000 1.125 88 H CA -0.081 55.896 56.048 -0.117 0.000 1.379 88 H CB 0.651 30.493 29.762 0.133 0.000 1.464 88 H HN 0.072 nan 8.280 nan 0.000 0.563 89 E N 1.396 121.493 120.200 -0.172 0.000 2.158 89 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 89 E C -0.434 176.159 176.600 -0.012 0.000 0.982 89 E CA 0.961 57.253 56.400 -0.180 0.000 0.823 89 E CB 0.245 29.717 29.700 -0.380 0.000 0.766 89 E HN 0.658 nan 8.360 nan 0.000 0.468 90 Y N -3.202 117.127 120.300 0.049 0.000 2.851 90 Y HA 0.584 5.134 4.550 -0.000 0.000 0.359 90 Y C -1.535 174.283 175.900 -0.137 0.000 1.231 90 Y CA -1.672 56.410 58.100 -0.029 0.000 1.106 90 Y CB 0.554 38.994 38.460 -0.033 0.000 1.409 90 Y HN -0.170 nan 8.280 nan 0.000 0.454 91 A N 1.176 123.987 122.820 -0.015 0.000 2.304 91 A HA 0.705 5.025 4.320 -0.000 0.000 0.314 91 A C -1.172 176.405 177.584 -0.012 0.000 1.187 91 A CA -0.528 51.301 52.037 -0.347 0.000 0.810 91 A CB 1.183 19.626 19.000 -0.928 0.000 1.183 91 A HN 0.649 nan 8.150 nan 0.000 0.487 92 E N 1.419 121.694 120.200 0.124 0.000 2.179 92 E HA 0.599 4.949 4.350 -0.000 0.000 0.275 92 E C -1.325 175.351 176.600 0.126 0.000 0.945 92 E CA -0.266 56.209 56.400 0.124 0.000 0.792 92 E CB 1.675 31.475 29.700 0.166 0.000 1.125 92 E HN 0.347 nan 8.360 nan 0.000 0.397 93 V N 5.146 125.133 119.914 0.120 0.000 2.380 93 V HA 0.335 4.455 4.120 -0.000 0.000 0.286 93 V C -0.828 175.426 176.094 0.267 0.000 1.015 93 V CA -0.856 61.559 62.300 0.191 0.000 0.834 93 V CB 1.471 33.402 31.823 0.180 0.000 1.009 93 V HN 0.507 nan 8.190 nan 0.000 0.428 94 V N 6.595 126.655 119.914 0.243 0.000 2.398 94 V HA 0.739 4.859 4.120 -0.000 0.000 0.286 94 V C -0.403 175.908 176.094 0.362 0.000 1.026 94 V CA -0.486 61.941 62.300 0.212 0.000 0.868 94 V CB 1.072 32.972 31.823 0.128 0.000 0.982 94 V HN 0.806 nan 8.190 nan 0.000 0.443 95 F N 1.070 121.110 119.950 0.149 0.000 2.693 95 F HA 0.736 5.263 4.527 -0.000 0.000 0.309 95 F C -0.494 175.389 175.800 0.139 0.000 1.129 95 F CA -0.923 57.157 58.000 0.132 0.000 0.948 95 F CB 1.333 40.399 39.000 0.111 0.000 1.315 95 F HN 0.225 nan 8.300 nan 0.000 0.447 96 T N 2.175 116.856 114.554 0.212 0.000 2.806 96 T HA 0.761 5.111 4.350 -0.000 0.000 0.290 96 T C -0.198 174.599 174.700 0.161 0.000 0.966 96 T CA -0.025 62.127 62.100 0.086 0.000 1.060 96 T CB 1.047 69.965 68.868 0.084 0.000 0.927 96 T HN 0.946 nan 8.240 nan 0.000 0.485 97 A N 2.954 125.771 122.820 -0.006 0.000 2.384 97 A HA 0.683 5.003 4.320 -0.000 0.000 0.312 97 A C 0.616 178.109 177.584 -0.152 0.000 1.113 97 A CA -0.995 50.951 52.037 -0.152 0.000 0.779 97 A CB 0.385 19.022 19.000 -0.605 0.000 1.307 97 A HN 0.970 nan 8.150 nan 0.000 0.436 98 N N 0.021 118.707 118.700 -0.023 0.000 2.627 98 N HA -0.297 4.443 4.740 -0.000 0.000 0.248 98 N C 0.613 176.098 175.510 -0.041 0.000 1.173 98 N CA 0.923 53.919 53.050 -0.090 0.000 0.741 98 N CB -0.451 37.700 38.487 -0.561 0.000 1.128 98 N HN 0.843 nan 8.380 nan 0.000 0.562 99 D N -0.263 120.149 120.400 0.019 0.000 2.117 99 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 99 D C 0.886 177.217 176.300 0.052 0.000 0.987 99 D CA 1.136 55.150 54.000 0.024 0.000 0.829 99 D CB -0.257 40.561 40.800 0.031 0.000 0.961 99 D HN 0.165 nan 8.370 nan 0.000 0.460 100 S N 0.069 115.815 115.700 0.077 0.000 2.891 100 S HA 0.503 4.973 4.470 -0.000 0.000 0.186 100 S C 0.094 174.747 174.600 0.088 0.000 1.401 100 S CA 0.256 58.500 58.200 0.073 0.000 1.035 100 S CB -0.955 62.285 63.200 0.066 0.000 1.293 100 S HN 0.706 nan 8.310 nan 0.000 0.493 101 G N 2.869 111.735 108.800 0.110 0.000 2.722 101 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.686 101 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.686 101 G C -0.749 174.268 174.900 0.196 0.000 1.282 101 G CA -0.823 44.368 45.100 0.152 0.000 0.817 101 G HN 0.722 nan 8.290 nan 0.000 0.605 102 H N 2.419 121.553 119.070 0.107 0.000 3.089 102 H HA 0.212 4.768 4.556 -0.000 0.000 0.262 102 H C 1.378 176.810 175.328 0.173 0.000 1.160 102 H CA 0.426 56.579 56.048 0.175 0.000 1.482 102 H CB 0.351 30.213 29.762 0.167 0.000 1.511 102 H HN 0.398 nan 8.280 nan 0.000 0.483 103 R N 1.380 122.040 120.500 0.267 0.000 2.843 103 R HA 0.336 4.676 4.340 -0.000 0.000 0.232 103 R C -0.586 175.900 176.300 0.310 0.000 1.305 103 R CA -0.985 55.171 56.100 0.093 0.000 1.096 103 R CB 0.900 31.098 30.300 -0.170 0.000 1.455 103 R HN 0.509 nan 8.270 nan 0.000 0.520 104 H N 0.235 119.241 119.070 -0.106 0.000 2.476 104 H HA 0.313 4.869 4.556 -0.000 0.000 0.328 104 H C -1.071 174.127 175.328 -0.216 0.000 1.073 104 H CA -0.640 55.389 56.048 -0.031 0.000 1.229 104 H CB 0.615 30.364 29.762 -0.021 0.000 1.432 104 H HN 0.355 nan 8.280 nan 0.000 0.477 105 Y N 0.914 121.256 120.300 0.070 0.000 2.352 105 Y HA 0.395 4.944 4.550 -0.000 0.000 0.339 105 Y C 0.398 176.240 175.900 -0.097 0.000 0.992 105 Y CA -0.635 57.447 58.100 -0.030 0.000 1.100 105 Y CB 1.742 40.179 38.460 -0.038 0.000 1.192 105 Y HN 0.428 nan 8.280 nan 0.000 0.458 106 T N 5.218 119.784 114.554 0.020 0.000 2.815 106 T HA 0.455 4.805 4.350 -0.000 0.000 0.289 106 T C -0.614 174.052 174.700 -0.056 0.000 1.000 106 T CA -0.515 61.573 62.100 -0.020 0.000 0.958 106 T CB 0.306 69.165 68.868 -0.015 0.000 0.944 106 T HN 0.260 nan 8.240 nan 0.000 0.442 107 I N 3.523 124.050 120.570 -0.072 0.000 2.297 107 I HA 0.541 4.711 4.170 -0.000 0.000 0.291 107 I C 0.528 176.613 176.117 -0.054 0.000 1.033 107 I CA -0.867 60.382 61.300 -0.085 0.000 1.253 107 I CB 0.355 38.305 38.000 -0.084 0.000 1.396 107 I HN 0.634 nan 8.210 nan 0.000 0.476 108 A N 5.761 128.558 122.820 -0.039 0.000 2.317 108 A HA 0.922 5.242 4.320 -0.000 0.000 0.327 108 A C -0.318 177.261 177.584 -0.008 0.000 1.178 108 A CA -0.475 51.545 52.037 -0.027 0.000 0.817 108 A CB 1.369 20.358 19.000 -0.018 0.000 1.189 108 A HN 0.810 nan 8.150 nan 0.000 0.489 109 A N 1.478 124.289 122.820 -0.015 0.000 2.422 109 A HA 0.672 4.992 4.320 -0.000 0.000 0.302 109 A C -1.434 176.159 177.584 0.015 0.000 1.041 109 A CA -0.403 51.643 52.037 0.015 0.000 0.708 109 A CB 1.259 20.247 19.000 -0.021 0.000 1.257 109 A HN 1.547 nan 8.150 nan 0.000 0.414 110 L N 3.093 124.361 121.223 0.075 0.000 2.319 110 L HA 0.691 5.031 4.340 -0.000 0.000 0.281 110 L C -1.207 175.767 176.870 0.172 0.000 1.005 110 L CA -0.237 54.657 54.840 0.090 0.000 0.828 110 L CB 0.962 43.075 42.059 0.090 0.000 1.227 110 L HN 0.625 nan 8.230 nan 0.000 0.415 111 L N 4.041 125.376 121.223 0.186 0.000 2.322 111 L HA 0.723 5.063 4.340 -0.000 0.000 0.279 111 L C 0.043 177.283 176.870 0.616 0.000 1.036 111 L CA -0.413 54.659 54.840 0.387 0.000 0.807 111 L CB 1.670 43.890 42.059 0.268 0.000 1.226 111 L HN 0.599 nan 8.230 nan 0.000 0.433 112 S N 1.262 117.321 115.700 0.599 0.000 2.595 112 S HA 0.424 4.894 4.470 -0.000 0.000 0.281 112 S C -2.091 172.444 174.600 -0.108 0.000 1.117 112 S CA -0.876 57.489 58.200 0.275 0.000 0.873 112 S CB 2.474 65.774 63.200 0.167 0.000 1.108 112 S HN 0.349 nan 8.310 nan 0.000 0.477 113 P HA -0.065 nan 4.420 nan 0.000 0.216 113 P C 0.049 177.171 177.300 -0.297 0.000 1.153 113 P CA 1.433 64.025 63.100 -0.847 0.000 0.858 113 P CB 0.070 31.441 31.700 -0.549 0.000 0.789 114 Y N -1.976 118.250 120.300 -0.124 0.000 2.660 114 Y HA 0.474 5.024 4.550 -0.000 0.000 0.254 114 Y C 0.654 176.605 175.900 0.084 0.000 1.176 114 Y CA -0.085 57.985 58.100 -0.050 0.000 1.195 114 Y CB 0.585 38.945 38.460 -0.166 0.000 1.190 114 Y HN -0.168 nan 8.280 nan 0.000 0.535 115 S N 0.035 115.936 115.700 0.334 0.000 2.552 115 S HA 0.646 5.115 4.470 -0.000 0.000 0.272 115 S C -1.956 172.850 174.600 0.342 0.000 1.150 115 S CA -0.524 57.853 58.200 0.295 0.000 0.849 115 S CB 0.824 64.100 63.200 0.127 0.000 1.113 115 S HN 0.200 nan 8.310 nan 0.000 0.458 116 Y N -0.060 120.302 120.300 0.102 0.000 2.592 116 Y HA 0.794 5.344 4.550 -0.000 0.000 0.334 116 Y C -0.877 175.038 175.900 0.026 0.000 1.136 116 Y CA -0.698 57.442 58.100 0.065 0.000 1.042 116 Y CB 0.972 39.453 38.460 0.035 0.000 1.325 116 Y HN 0.721 nan 8.280 nan 0.000 0.457 117 S N 0.819 116.629 115.700 0.185 0.000 2.526 117 S HA 0.885 5.355 4.470 -0.000 0.000 0.293 117 S C -0.981 173.715 174.600 0.160 0.000 1.092 117 S CA -0.228 58.023 58.200 0.085 0.000 0.980 117 S CB 1.750 64.976 63.200 0.044 0.000 1.048 117 S HN 1.285 nan 8.310 nan 0.000 0.483 118 T N -0.316 114.312 114.554 0.123 0.000 2.886 118 T HA 0.774 5.124 4.350 -0.000 0.000 0.292 118 T C -0.633 174.096 174.700 0.049 0.000 1.012 118 T CA -0.622 61.540 62.100 0.103 0.000 0.982 118 T CB 1.557 70.510 68.868 0.141 0.000 1.018 118 T HN 0.645 nan 8.240 nan 0.000 0.451 119 T N 1.667 116.235 114.554 0.022 0.000 2.900 119 T HA 0.788 5.138 4.350 -0.000 0.000 0.295 119 T C -0.722 173.964 174.700 -0.024 0.000 1.044 119 T CA -0.776 61.325 62.100 0.002 0.000 0.995 119 T CB 1.672 70.542 68.868 0.003 0.000 1.072 119 T HN 1.103 nan 8.240 nan 0.000 0.473 120 A N 1.814 124.613 122.820 -0.036 0.000 2.342 120 A HA 0.793 5.113 4.320 -0.000 0.000 0.323 120 A C -0.851 176.703 177.584 -0.049 0.000 1.125 120 A CA -0.643 51.354 52.037 -0.066 0.000 0.785 120 A CB 1.068 20.007 19.000 -0.102 0.000 1.221 120 A HN 0.659 nan 8.150 nan 0.000 0.463 121 V N 3.297 123.178 119.914 -0.055 0.000 2.350 121 V HA 0.368 4.488 4.120 -0.000 0.000 0.285 121 V C -0.413 175.623 176.094 -0.097 0.000 1.014 121 V CA -0.476 61.791 62.300 -0.056 0.000 0.831 121 V CB 1.207 33.008 31.823 -0.037 0.000 1.000 121 V HN 0.632 nan 8.190 nan 0.000 0.433 122 V N 4.731 124.565 119.914 -0.133 0.000 2.394 122 V HA 0.688 4.808 4.120 -0.000 0.000 0.282 122 V C 0.302 176.282 176.094 -0.189 0.000 1.031 122 V CA -0.209 61.932 62.300 -0.265 0.000 0.881 122 V CB 1.680 33.329 31.823 -0.291 0.000 0.982 122 V HN 0.981 nan 8.190 nan 0.000 0.451 123 S N 3.240 118.823 115.700 -0.194 0.000 2.599 123 S HA 0.640 5.110 4.470 -0.000 0.000 0.294 123 S C -0.830 173.677 174.600 -0.156 0.000 1.094 123 S CA -1.068 57.056 58.200 -0.126 0.000 0.931 123 S CB 1.718 64.877 63.200 -0.067 0.000 1.093 123 S HN 0.597 nan 8.310 nan 0.000 0.488 124 N N 2.781 121.402 118.700 -0.132 0.000 2.439 124 N HA 0.408 5.148 4.740 -0.000 0.000 0.249 124 N C -1.503 173.893 175.510 -0.190 0.000 1.003 124 N CA -1.535 51.430 53.050 -0.142 0.000 0.942 124 N CB 1.234 39.671 38.487 -0.084 0.000 1.115 124 N HN 0.516 nan 8.380 nan 0.000 0.505 125 P HA -0.112 nan 4.420 nan 0.000 0.197 125 P C -0.068 177.137 177.300 -0.158 0.000 1.043 125 P CA 1.026 63.905 63.100 -0.368 0.000 0.815 125 P CB 0.370 31.652 31.700 -0.697 0.000 0.666 126 Q N -0.103 119.631 119.800 -0.110 0.000 2.225 126 Q HA 0.175 4.515 4.340 -0.000 0.000 0.222 126 Q C 0.378 176.357 176.000 -0.035 0.000 0.887 126 Q CA -0.260 55.514 55.803 -0.049 0.000 0.958 126 Q CB -0.429 28.296 28.738 -0.021 0.000 1.058 126 Q HN 0.401 nan 8.270 nan 0.000 0.459 127 N N 0.000 118.672 118.700 -0.046 0.000 1.763 127 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 127 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 127 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 127 N HN 0.000 nan 8.380 nan 0.000 0.667