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 1g1k_1_B DATA FIRST_RESID 2 DATA SEQUENCE ASLKVTVGTA NGKPGDTVTV PVTFADVAKM KNVGTCNFYL GYDASLLEVV DATA SEQUENCE SVDAGPIVKN AAVNFSSSAS NGTISFLFLD NTITDELITA DGVFANIKFK DATA SEQUENCE LKSVTAKTTT PVTFKDGGAF GDGTMSKIAS VTKTNGSVTI DPG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.531 177.584 -0.088 0.000 1.274 2 A CA 0.000 51.998 52.037 -0.065 0.000 0.836 2 A CB 0.000 18.969 19.000 -0.051 0.000 0.831 3 S N 0.998 116.632 115.700 -0.109 0.000 2.597 3 S HA 0.647 5.117 4.470 0.000 0.000 0.274 3 S C -1.185 173.302 174.600 -0.188 0.000 1.132 3 S CA -0.747 57.361 58.200 -0.153 0.000 0.835 3 S CB 0.819 63.920 63.200 -0.165 0.000 1.092 3 S HN 1.938 nan 8.310 nan 0.000 0.457 4 L N 1.874 122.939 121.223 -0.263 0.000 2.380 4 L HA 0.594 4.934 4.340 0.000 0.000 0.273 4 L C -0.568 176.061 176.870 -0.402 0.000 1.138 4 L CA 0.321 54.958 54.840 -0.339 0.000 0.832 4 L CB 0.269 42.047 42.059 -0.468 0.000 1.124 4 L HN 0.653 nan 8.230 nan 0.000 0.454 5 K N 5.432 125.631 120.400 -0.335 0.000 2.265 5 K HA 0.498 4.818 4.320 0.000 0.000 0.267 5 K C -1.268 175.125 176.600 -0.345 0.000 0.994 5 K CA -0.513 55.595 56.287 -0.299 0.000 0.860 5 K CB 1.753 34.155 32.500 -0.163 0.000 1.099 5 K HN 0.433 nan 8.250 nan 0.000 0.448 6 V N 2.840 122.511 119.914 -0.405 0.000 2.407 6 V HA 0.371 4.491 4.120 0.000 0.000 0.291 6 V C -0.365 175.706 176.094 -0.038 0.000 1.018 6 V CA -0.664 61.461 62.300 -0.291 0.000 0.842 6 V CB 1.700 33.189 31.823 -0.557 0.000 0.996 6 V HN 0.720 nan 8.190 nan 0.000 0.426 7 T N 3.945 118.557 114.554 0.096 0.000 2.848 7 T HA 0.539 4.889 4.350 0.000 0.000 0.285 7 T C -0.303 174.491 174.700 0.157 0.000 0.995 7 T CA -0.473 61.710 62.100 0.138 0.000 0.970 7 T CB 1.902 70.811 68.868 0.068 0.000 0.976 7 T HN 0.297 nan 8.240 nan 0.000 0.441 8 V N 2.925 122.939 119.914 0.166 0.000 2.546 8 V HA 0.601 4.721 4.120 0.000 0.000 0.284 8 V C 1.195 177.351 176.094 0.103 0.000 1.050 8 V CA -0.299 62.063 62.300 0.102 0.000 0.981 8 V CB 1.335 33.194 31.823 0.060 0.000 0.990 8 V HN 1.047 nan 8.190 nan 0.000 0.474 9 G N 3.434 112.293 108.800 0.098 0.000 2.494 9 G HA2 0.527 4.487 3.960 0.000 0.000 0.270 9 G HA3 0.527 4.487 3.960 0.000 0.000 0.270 9 G C -0.286 174.667 174.900 0.088 0.000 1.423 9 G CA -0.203 44.948 45.100 0.085 0.000 1.055 9 G HN 0.646 nan 8.290 nan 0.000 0.536 10 T N -0.855 113.744 114.554 0.075 0.000 2.903 10 T HA 0.691 5.041 4.350 0.000 0.000 0.299 10 T C -0.449 174.291 174.700 0.067 0.000 1.093 10 T CA 0.257 62.398 62.100 0.068 0.000 1.002 10 T CB 1.857 70.755 68.868 0.050 0.000 1.127 10 T HN 1.079 nan 8.240 nan 0.000 0.488 11 A N 2.278 125.137 122.820 0.064 0.000 2.566 11 A HA 0.903 5.223 4.320 0.000 0.000 0.292 11 A C -1.191 176.418 177.584 0.042 0.000 1.112 11 A CA -1.039 51.034 52.037 0.061 0.000 0.707 11 A CB 1.570 20.625 19.000 0.091 0.000 1.302 11 A HN 0.987 nan 8.150 nan 0.000 0.409 12 N N -0.848 117.874 118.700 0.036 0.000 2.277 12 N HA 0.764 5.504 4.740 0.000 0.000 0.286 12 N C -0.431 175.094 175.510 0.025 0.000 1.140 12 N CA 0.085 53.150 53.050 0.025 0.000 0.799 12 N CB 2.126 40.625 38.487 0.020 0.000 1.596 12 N HN 1.381 nan 8.380 nan 0.000 0.473 13 G N 0.571 109.383 108.800 0.020 0.000 2.428 13 G HA2 0.403 4.363 3.960 0.000 0.000 0.304 13 G HA3 0.403 4.363 3.960 0.000 0.000 0.304 13 G C -1.846 173.064 174.900 0.016 0.000 1.303 13 G CA -0.923 44.189 45.100 0.021 0.000 0.825 13 G HN 0.631 nan 8.290 nan 0.000 0.484 14 K N 0.752 121.161 120.400 0.016 0.000 2.221 14 K HA 0.594 4.914 4.320 0.000 0.000 0.243 14 K C -2.593 174.017 176.600 0.015 0.000 0.968 14 K CA -1.813 54.482 56.287 0.014 0.000 0.846 14 K CB 2.220 34.727 32.500 0.012 0.000 1.141 14 K HN 0.224 nan 8.250 nan 0.000 0.434 15 P HA -0.100 nan 4.420 nan 0.000 0.264 15 P C 0.598 177.909 177.300 0.018 0.000 1.183 15 P CA 1.022 64.131 63.100 0.015 0.000 0.763 15 P CB 0.445 32.153 31.700 0.013 0.000 0.807 16 G N 2.010 110.824 108.800 0.022 0.000 2.234 16 G HA2 -0.182 3.778 3.960 0.000 0.000 0.235 16 G HA3 -0.182 3.778 3.960 0.000 0.000 0.235 16 G C -0.045 174.870 174.900 0.025 0.000 0.997 16 G CA -0.146 44.968 45.100 0.023 0.000 0.623 16 G HN 0.508 nan 8.290 nan 0.000 0.514 17 D N 0.898 121.314 120.400 0.027 0.000 2.358 17 D HA 0.569 5.209 4.640 0.000 0.000 0.244 17 D C 0.331 176.656 176.300 0.041 0.000 1.163 17 D CA 0.607 54.625 54.000 0.029 0.000 0.945 17 D CB 0.970 41.786 40.800 0.028 0.000 1.152 17 D HN 0.071 nan 8.370 nan 0.000 0.451 18 T N 0.383 114.960 114.554 0.039 0.000 2.792 18 T HA 0.533 4.883 4.350 0.000 0.000 0.280 18 T C -0.184 174.548 174.700 0.053 0.000 0.990 18 T CA -0.704 61.426 62.100 0.050 0.000 0.960 18 T CB 1.041 69.926 68.868 0.029 0.000 0.939 18 T HN 0.240 nan 8.240 nan 0.000 0.439 19 V N 1.118 121.082 119.914 0.084 0.000 3.046 19 V HA 0.892 5.012 4.120 0.000 0.000 0.316 19 V C -0.387 175.757 176.094 0.085 0.000 1.104 19 V CA -0.765 61.585 62.300 0.084 0.000 1.006 19 V CB 2.160 34.046 31.823 0.105 0.000 1.058 19 V HN 0.737 nan 8.190 nan 0.000 0.440 20 T N 2.047 116.638 114.554 0.061 0.000 2.807 20 T HA 0.663 5.013 4.350 0.000 0.000 0.279 20 T C -0.653 174.088 174.700 0.068 0.000 0.993 20 T CA -0.316 61.803 62.100 0.032 0.000 0.970 20 T CB 1.445 70.314 68.868 0.001 0.000 0.950 20 T HN 0.734 nan 8.240 nan 0.000 0.441 21 V N 7.150 127.108 119.914 0.074 0.000 2.378 21 V HA 0.431 4.551 4.120 0.000 0.000 0.288 21 V C -2.056 174.083 176.094 0.074 0.000 1.016 21 V CA -1.940 60.433 62.300 0.121 0.000 0.840 21 V CB 1.566 33.548 31.823 0.264 0.000 0.994 21 V HN 0.698 nan 8.190 nan 0.000 0.431 22 P HA 0.395 nan 4.420 nan 0.000 0.279 22 P C -1.061 176.287 177.300 0.080 0.000 1.252 22 P CA -0.397 62.736 63.100 0.054 0.000 0.811 22 P CB 2.187 33.910 31.700 0.038 0.000 1.035 23 V N 2.026 121.993 119.914 0.089 0.000 2.378 23 V HA 0.346 4.466 4.120 0.000 0.000 0.288 23 V C 0.249 176.446 176.094 0.172 0.000 1.016 23 V CA -0.118 62.259 62.300 0.128 0.000 0.840 23 V CB 1.477 33.371 31.823 0.119 0.000 0.994 23 V HN 0.585 nan 8.190 nan 0.000 0.431 24 T N 5.246 119.915 114.554 0.193 0.000 2.885 24 T HA 0.655 5.005 4.350 0.000 0.000 0.285 24 T C -0.624 174.308 174.700 0.387 0.000 1.019 24 T CA -0.251 61.974 62.100 0.209 0.000 1.010 24 T CB 1.315 70.254 68.868 0.119 0.000 1.022 24 T HN 0.324 nan 8.240 nan 0.000 0.466 25 F N 1.170 121.122 119.950 0.003 0.000 2.450 25 F HA 0.701 5.228 4.527 0.000 0.000 0.332 25 F C 0.467 176.238 175.800 -0.049 0.000 1.093 25 F CA -1.119 56.848 58.000 -0.055 0.000 1.003 25 F CB 1.594 40.564 39.000 -0.049 0.000 1.151 25 F HN 0.613 nan 8.300 nan 0.000 0.474 26 A N 1.710 124.565 122.820 0.059 0.000 2.539 26 A HA 0.590 4.910 4.320 0.000 0.000 0.296 26 A C -0.856 176.704 177.584 -0.040 0.000 1.073 26 A CA -0.665 51.380 52.037 0.014 0.000 0.700 26 A CB 1.186 20.180 19.000 -0.010 0.000 1.296 26 A HN 0.824 nan 8.150 nan 0.000 0.405 27 D N 0.435 120.821 120.400 -0.024 0.000 2.981 27 D HA -0.159 4.481 4.640 0.000 0.000 0.223 27 D C 1.103 177.381 176.300 -0.037 0.000 1.151 27 D CA 1.171 55.147 54.000 -0.040 0.000 0.827 27 D CB -1.890 38.866 40.800 -0.072 0.000 1.101 27 D HN 0.369 nan 8.370 nan 0.000 0.426 28 V N 0.299 120.214 119.914 0.001 0.000 2.255 28 V HA -0.295 3.825 4.120 0.000 0.000 0.247 28 V C 2.727 178.833 176.094 0.020 0.000 1.051 28 V CA 2.656 64.972 62.300 0.026 0.000 1.018 28 V CB -0.568 31.310 31.823 0.091 0.000 0.641 28 V HN 0.531 nan 8.190 nan 0.000 0.445 29 A N -0.463 122.370 122.820 0.021 0.000 1.933 29 A HA -0.249 4.071 4.320 0.000 0.000 0.218 29 A C 2.260 179.847 177.584 0.006 0.000 1.175 29 A CA 1.992 54.040 52.037 0.019 0.000 0.628 29 A CB -0.473 18.536 19.000 0.016 0.000 0.814 29 A HN 0.572 nan 8.150 nan 0.000 0.444 30 K N -1.046 119.350 120.400 -0.007 0.000 2.147 30 K HA -0.044 4.276 4.320 0.000 0.000 0.205 30 K C 1.195 177.784 176.600 -0.019 0.000 1.049 30 K CA 1.218 57.495 56.287 -0.016 0.000 0.936 30 K CB -0.155 32.328 32.500 -0.027 0.000 0.722 30 K HN 0.364 nan 8.250 nan 0.000 0.446 31 M N 0.387 119.973 119.600 -0.024 0.000 2.494 31 M HA 0.070 4.550 4.480 0.000 0.000 0.232 31 M C -0.216 176.084 176.300 0.001 0.000 1.137 31 M CA 0.581 55.865 55.300 -0.027 0.000 1.012 31 M CB -0.098 32.466 32.600 -0.060 0.000 1.567 31 M HN -0.070 nan 8.290 nan 0.000 0.486 32 K N -0.188 120.220 120.400 0.015 0.000 3.379 32 K HA -0.172 4.148 4.320 0.000 0.000 0.300 32 K C 0.331 176.963 176.600 0.053 0.000 1.302 32 K CA 0.884 57.189 56.287 0.030 0.000 0.877 32 K CB -2.603 29.914 32.500 0.027 0.000 1.343 32 K HN 0.713 nan 8.250 nan 0.000 0.488 33 N N -2.267 116.470 118.700 0.061 0.000 6.746 33 N HA -0.201 4.539 4.740 0.000 0.000 0.415 33 N C -0.105 175.484 175.510 0.131 0.000 0.941 33 N CA 0.844 53.949 53.050 0.091 0.000 1.510 33 N CB -0.460 38.083 38.487 0.094 0.000 0.796 33 N HN 0.548 nan 8.380 nan 0.000 0.371 34 V N 0.551 120.571 119.914 0.177 0.000 2.378 34 V HA 0.732 4.852 4.120 0.000 0.000 0.288 34 V C 1.684 178.002 176.094 0.372 0.000 1.016 34 V CA 0.368 62.819 62.300 0.252 0.000 0.840 34 V CB 0.924 32.917 31.823 0.283 0.000 0.994 34 V HN 1.642 nan 8.190 nan 0.000 0.431 35 G N 2.751 111.759 108.800 0.346 0.000 2.656 35 G HA2 0.251 4.211 3.960 0.000 0.000 0.211 35 G HA3 0.251 4.211 3.960 0.000 0.000 0.211 35 G C 0.528 175.653 174.900 0.376 0.000 1.137 35 G CA 0.756 46.072 45.100 0.361 0.000 0.802 35 G HN 0.636 nan 8.290 nan 0.000 0.527 36 T N -0.820 113.958 114.554 0.374 0.000 3.012 36 T HA 0.475 4.825 4.350 0.000 0.000 0.330 36 T C -1.412 173.445 174.700 0.261 0.000 1.321 36 T CA -0.068 62.207 62.100 0.291 0.000 1.067 36 T CB 0.949 69.880 68.868 0.105 0.000 1.235 36 T HN 0.762 nan 8.240 nan 0.000 0.479 37 C N 3.321 122.755 119.300 0.222 0.000 3.307 37 C HA 0.908 5.368 4.460 0.000 0.000 0.333 37 C C -1.605 173.338 174.990 -0.079 0.000 1.291 37 C CA -0.937 58.038 59.018 -0.072 0.000 1.273 37 C CB 1.197 28.878 27.740 -0.098 0.000 1.580 37 C HN 1.076 nan 8.230 nan 0.000 0.481 38 N N 0.525 119.059 118.700 -0.276 0.000 2.554 38 N HA 0.688 5.428 4.740 0.000 0.000 0.271 38 N C -1.346 174.084 175.510 -0.133 0.000 1.081 38 N CA -0.221 52.696 53.050 -0.221 0.000 0.994 38 N CB 2.189 40.587 38.487 -0.147 0.000 1.641 38 N HN 1.302 nan 8.380 nan 0.000 0.511 39 F N 0.495 120.337 119.950 -0.179 0.000 2.773 39 F HA 0.662 5.189 4.527 -0.001 0.000 0.314 39 F C -2.266 173.471 175.800 -0.105 0.000 1.160 39 F CA -0.952 57.068 58.000 0.034 0.000 0.920 39 F CB 0.868 40.056 39.000 0.314 0.000 1.323 39 F HN 0.199 nan 8.300 nan 0.000 0.457 40 Y N 1.239 121.848 120.300 0.516 0.000 2.512 40 Y HA 0.789 5.341 4.550 0.003 0.000 0.348 40 Y C -0.839 175.302 175.900 0.402 0.000 0.990 40 Y CA -1.230 57.092 58.100 0.369 0.000 1.033 40 Y CB 2.219 40.807 38.460 0.215 0.000 1.259 40 Y HN 0.606 nan 8.280 nan 0.000 0.461 41 L N 1.719 123.244 121.223 0.504 0.000 2.362 41 L HA 0.858 5.198 4.340 0.000 0.000 0.271 41 L C 0.226 177.312 176.870 0.360 0.000 1.002 41 L CA -0.987 54.060 54.840 0.345 0.000 0.818 41 L CB 2.238 44.501 42.059 0.340 0.000 1.298 41 L HN 0.847 nan 8.230 nan 0.000 0.420 42 G N 0.978 109.942 108.800 0.274 0.000 2.400 42 G HA2 0.653 4.613 3.960 0.000 0.000 0.333 42 G HA3 0.653 4.613 3.960 0.000 0.000 0.333 42 G C -1.654 173.410 174.900 0.273 0.000 1.143 42 G CA -0.241 44.986 45.100 0.212 0.000 0.914 42 G HN 0.557 nan 8.290 nan 0.000 0.480 43 Y N -0.891 119.472 120.300 0.106 0.000 2.588 43 Y HA 0.618 5.169 4.550 0.001 0.000 0.343 43 Y C -0.990 174.917 175.900 0.011 0.000 1.065 43 Y CA -2.039 56.085 58.100 0.039 0.000 1.038 43 Y CB 1.675 40.164 38.460 0.049 0.000 1.297 43 Y HN 0.382 nan 8.280 nan 0.000 0.467 44 D N 1.740 122.155 120.400 0.026 0.000 2.352 44 D HA 0.291 4.931 4.640 0.000 0.000 0.245 44 D C 0.899 177.204 176.300 0.007 0.000 1.224 44 D CA 0.469 54.441 54.000 -0.046 0.000 0.879 44 D CB 1.590 42.382 40.800 -0.014 0.000 1.057 44 D HN 0.869 nan 8.370 nan 0.000 0.491 45 A N 3.076 125.826 122.820 -0.116 0.000 2.070 45 A HA -0.161 4.159 4.320 0.000 0.000 0.220 45 A C 2.077 179.693 177.584 0.054 0.000 1.159 45 A CA 1.651 53.694 52.037 0.011 0.000 0.656 45 A CB -0.315 18.639 19.000 -0.076 0.000 0.800 45 A HN 0.589 nan 8.150 nan 0.000 0.453 46 S N -1.306 114.403 115.700 0.015 0.000 2.489 46 S HA 0.061 4.531 4.470 0.000 0.000 0.228 46 S C 1.354 175.969 174.600 0.025 0.000 0.995 46 S CA 0.995 59.205 58.200 0.017 0.000 0.934 46 S CB -0.094 63.107 63.200 0.002 0.000 0.771 46 S HN 0.246 nan 8.310 nan 0.000 0.522 47 L N -0.007 121.233 121.223 0.028 0.000 2.577 47 L HA 0.575 4.915 4.340 0.000 0.000 0.225 47 L C 0.349 177.228 176.870 0.015 0.000 1.053 47 L CA 0.563 55.411 54.840 0.012 0.000 0.866 47 L CB -0.860 41.192 42.059 -0.012 0.000 1.132 47 L HN 0.322 nan 8.230 nan 0.000 0.486 48 L N -0.248 121.007 121.223 0.052 0.000 2.370 48 L HA 0.487 4.827 4.340 0.000 0.000 0.266 48 L C -0.233 176.759 176.870 0.203 0.000 1.002 48 L CA -0.341 54.522 54.840 0.038 0.000 0.818 48 L CB 2.890 44.795 42.059 -0.256 0.000 1.325 48 L HN -0.028 nan 8.230 nan 0.000 0.418 49 E N 1.703 122.018 120.200 0.192 0.000 2.199 49 E HA 0.376 4.726 4.350 0.000 0.000 0.265 49 E C -1.384 175.327 176.600 0.184 0.000 0.882 49 E CA -0.658 55.862 56.400 0.200 0.000 0.759 49 E CB 2.677 32.453 29.700 0.128 0.000 1.148 49 E HN 0.419 nan 8.360 nan 0.000 0.412 50 V N 5.097 125.053 119.914 0.070 0.000 2.461 50 V HA 0.142 4.262 4.120 0.000 0.000 0.275 50 V C 0.434 176.482 176.094 -0.076 0.000 1.047 50 V CA -0.086 62.159 62.300 -0.092 0.000 0.955 50 V CB 1.298 32.879 31.823 -0.404 0.000 0.988 50 V HN 0.682 nan 8.190 nan 0.000 0.471 51 V N 5.002 124.855 119.914 -0.101 0.000 2.535 51 V HA 0.168 4.288 4.120 0.000 0.000 0.246 51 V C 0.956 176.998 176.094 -0.087 0.000 1.045 51 V CA 1.477 63.739 62.300 -0.064 0.000 1.058 51 V CB -0.288 31.509 31.823 -0.044 0.000 0.689 51 V HN 1.208 nan 8.190 nan 0.000 0.461 52 S N -2.030 113.585 115.700 -0.141 0.000 2.633 52 S HA 0.589 5.059 4.470 0.000 0.000 0.271 52 S C -1.437 173.067 174.600 -0.160 0.000 1.112 52 S CA -0.732 57.394 58.200 -0.124 0.000 0.828 52 S CB 1.981 65.131 63.200 -0.085 0.000 1.086 52 S HN -0.038 nan 8.310 nan 0.000 0.461 53 V N 1.693 121.540 119.914 -0.111 0.000 2.577 53 V HA 0.660 4.780 4.120 0.000 0.000 0.303 53 V C -1.409 174.689 176.094 0.007 0.000 1.042 53 V CA -0.504 61.756 62.300 -0.065 0.000 0.872 53 V CB 1.761 33.520 31.823 -0.106 0.000 0.998 53 V HN 0.970 nan 8.190 nan 0.000 0.423 54 D N 2.534 122.925 120.400 -0.014 0.000 2.671 54 D HA 0.643 5.283 4.640 0.000 0.000 0.232 54 D C -0.014 176.101 176.300 -0.308 0.000 1.114 54 D CA -0.265 53.673 54.000 -0.103 0.000 0.858 54 D CB 2.611 43.336 40.800 -0.124 0.000 1.544 54 D HN 0.711 nan 8.370 nan 0.000 0.471 55 A N 0.969 123.364 122.820 -0.709 0.000 2.483 55 A HA 0.536 4.856 4.320 0.000 0.000 0.238 55 A C 0.759 177.968 177.584 -0.626 0.000 1.070 55 A CA 0.281 51.581 52.037 -1.228 0.000 0.770 55 A CB 0.267 18.395 19.000 -1.452 0.000 1.008 55 A HN 0.532 nan 8.150 nan 0.000 0.497 56 G N 0.762 109.213 108.800 -0.581 0.000 2.535 56 G HA2 0.490 4.450 3.960 0.000 0.000 0.303 56 G HA3 0.490 4.450 3.960 0.000 0.000 0.303 56 G C -1.701 173.029 174.900 -0.284 0.000 1.237 56 G CA -1.138 43.760 45.100 -0.337 0.000 0.986 56 G HN 0.423 nan 8.290 nan 0.000 0.494 57 P HA -0.148 nan 4.420 nan 0.000 0.217 57 P C 1.903 179.126 177.300 -0.127 0.000 1.151 57 P CA 1.243 64.264 63.100 -0.133 0.000 0.849 57 P CB -0.022 31.624 31.700 -0.091 0.000 0.787 58 I N -4.763 115.721 120.570 -0.143 0.000 3.291 58 I HA 0.020 4.190 4.170 0.000 0.000 0.279 58 I C 0.038 176.066 176.117 -0.148 0.000 1.294 58 I CA 0.474 61.703 61.300 -0.119 0.000 1.428 58 I CB -0.352 37.584 38.000 -0.107 0.000 1.070 58 I HN -0.328 nan 8.210 nan 0.000 0.478 59 V N 3.132 122.917 119.914 -0.215 0.000 2.364 59 V HA 0.252 4.372 4.120 0.000 0.000 0.272 59 V C 0.048 176.096 176.094 -0.075 0.000 1.036 59 V CA -0.418 61.764 62.300 -0.198 0.000 0.880 59 V CB 0.796 32.398 31.823 -0.368 0.000 0.991 59 V HN 0.264 nan 8.190 nan 0.000 0.460 60 K N 3.666 124.092 120.400 0.042 0.000 2.143 60 K HA 0.345 4.665 4.320 0.000 0.000 0.272 60 K C 0.754 177.414 176.600 0.100 0.000 1.001 60 K CA -0.425 55.895 56.287 0.056 0.000 0.915 60 K CB 0.499 33.043 32.500 0.073 0.000 1.047 60 K HN 0.714 nan 8.250 nan 0.000 0.458 61 N N 1.627 120.355 118.700 0.048 0.000 2.714 61 N HA -0.286 4.454 4.740 0.000 0.000 0.253 61 N C 0.499 176.051 175.510 0.069 0.000 1.024 61 N CA 0.136 53.214 53.050 0.048 0.000 0.726 61 N CB -0.251 38.270 38.487 0.057 0.000 0.908 61 N HN 0.802 nan 8.380 nan 0.000 0.542 62 A N 0.600 123.440 122.820 0.035 0.000 1.917 62 A HA -0.087 4.233 4.320 0.000 0.000 0.219 62 A C 2.413 180.058 177.584 0.102 0.000 1.182 62 A CA 2.242 54.308 52.037 0.049 0.000 0.633 62 A CB -0.844 18.075 19.000 -0.135 0.000 0.819 62 A HN 0.828 nan 8.150 nan 0.000 0.448 63 A N -1.156 121.693 122.820 0.049 0.000 2.032 63 A HA -0.021 4.299 4.320 0.000 0.000 0.221 63 A C 2.111 179.723 177.584 0.046 0.000 1.165 63 A CA 2.129 54.193 52.037 0.045 0.000 0.645 63 A CB -0.537 18.474 19.000 0.017 0.000 0.807 63 A HN 0.495 nan 8.150 nan 0.000 0.453 64 V N -0.936 119.005 119.914 0.045 0.000 2.922 64 V HA -0.045 4.075 4.120 0.000 0.000 0.242 64 V C 1.576 177.674 176.094 0.007 0.000 1.094 64 V CA 1.548 63.860 62.300 0.020 0.000 1.106 64 V CB -0.473 31.354 31.823 0.007 0.000 0.799 64 V HN 0.635 nan 8.190 nan 0.000 0.474 65 N N -1.165 117.559 118.700 0.040 0.000 2.299 65 N HA 0.176 4.916 4.740 0.000 0.000 0.187 65 N C -0.179 175.381 175.510 0.084 0.000 1.099 65 N CA 0.015 53.033 53.050 -0.052 0.000 0.867 65 N CB 0.601 39.029 38.487 -0.098 0.000 0.974 65 N HN 0.427 nan 8.380 nan 0.000 0.477 66 F N 0.570 120.539 119.950 0.032 0.000 2.532 66 F HA 0.583 5.111 4.527 0.001 0.000 0.321 66 F C -0.728 175.070 175.800 -0.002 0.000 1.089 66 F CA -0.810 57.237 58.000 0.078 0.000 0.926 66 F CB 1.899 40.941 39.000 0.069 0.000 1.168 66 F HN -0.360 nan 8.300 nan 0.000 0.459 67 S N 2.990 118.321 115.700 -0.615 0.000 2.572 67 S HA 0.694 5.164 4.470 0.000 0.000 0.274 67 S C -1.606 172.513 174.600 -0.802 0.000 1.150 67 S CA -0.402 57.503 58.200 -0.492 0.000 0.944 67 S CB 1.095 64.135 63.200 -0.267 0.000 1.071 67 S HN 0.962 nan 8.310 nan 0.000 0.479 68 S N 2.369 117.735 115.700 -0.557 0.000 2.619 68 S HA 0.803 5.274 4.470 0.000 0.000 0.280 68 S C -0.855 173.536 174.600 -0.349 0.000 1.150 68 S CA -0.616 57.245 58.200 -0.564 0.000 0.978 68 S CB 1.358 64.276 63.200 -0.471 0.000 1.041 68 S HN 1.187 nan 8.310 nan 0.000 0.485 69 S N 1.362 116.851 115.700 -0.351 0.000 2.538 69 S HA 0.862 5.332 4.470 0.000 0.000 0.288 69 S C -0.605 173.887 174.600 -0.180 0.000 1.108 69 S CA -0.840 57.237 58.200 -0.205 0.000 0.971 69 S CB 1.575 64.697 63.200 -0.130 0.000 1.041 69 S HN 1.710 nan 8.310 nan 0.000 0.483 70 A N 1.812 124.570 122.820 -0.103 0.000 2.293 70 A HA 0.786 5.106 4.320 0.000 0.000 0.312 70 A C -0.177 177.451 177.584 0.073 0.000 1.309 70 A CA -0.620 51.411 52.037 -0.009 0.000 0.839 70 A CB 0.703 19.677 19.000 -0.043 0.000 1.155 70 A HN 0.918 nan 8.150 nan 0.000 0.501 71 S N 2.293 118.056 115.700 0.105 0.000 2.557 71 S HA 0.505 4.975 4.470 0.000 0.000 0.291 71 S C 0.026 174.681 174.600 0.091 0.000 1.116 71 S CA -0.470 57.790 58.200 0.099 0.000 0.992 71 S CB 0.427 63.655 63.200 0.046 0.000 1.028 71 S HN 0.880 nan 8.310 nan 0.000 0.484 72 N N 2.629 121.380 118.700 0.085 0.000 2.705 72 N HA -0.198 4.543 4.740 0.000 0.000 0.255 72 N C 0.772 176.170 175.510 -0.188 0.000 1.008 72 N CA 1.735 54.775 53.050 -0.018 0.000 0.742 72 N CB -1.023 37.453 38.487 -0.018 0.000 0.906 72 N HN 1.283 nan 8.380 nan 0.000 0.541 73 G N -1.900 106.572 108.800 -0.546 0.000 2.268 73 G HA2 -0.292 3.668 3.960 0.000 0.000 0.240 73 G HA3 -0.292 3.668 3.960 0.000 0.000 0.240 73 G C 0.215 174.805 174.900 -0.517 0.000 1.010 73 G CA 0.782 45.247 45.100 -1.058 0.000 0.618 73 G HN 1.163 nan 8.290 nan 0.000 0.516 74 T N 0.023 114.546 114.554 -0.051 0.000 2.856 74 T HA 0.730 5.080 4.350 0.000 0.000 0.283 74 T C -0.379 174.495 174.700 0.289 0.000 1.008 74 T CA -0.753 61.450 62.100 0.170 0.000 0.997 74 T CB 1.496 70.433 68.868 0.116 0.000 0.992 74 T HN 0.594 nan 8.240 nan 0.000 0.454 75 I N 4.063 124.814 120.570 0.301 0.000 2.406 75 I HA 0.398 4.568 4.170 0.000 0.000 0.290 75 I C 0.274 176.332 176.117 -0.098 0.000 0.999 75 I CA -0.928 60.402 61.300 0.050 0.000 1.124 75 I CB 2.204 40.209 38.000 0.009 0.000 1.289 75 I HN 0.823 nan 8.210 nan 0.000 0.441 76 S N 5.506 120.998 115.700 -0.348 0.000 2.475 76 S HA 0.730 5.200 4.470 0.000 0.000 0.298 76 S C -0.915 173.138 174.600 -0.912 0.000 1.119 76 S CA -0.558 57.301 58.200 -0.569 0.000 1.085 76 S CB 1.086 64.108 63.200 -0.297 0.000 1.028 76 S HN 0.327 nan 8.310 nan 0.000 0.489 77 F N 2.467 121.959 119.950 -0.763 0.000 2.493 77 F HA 0.616 5.142 4.527 -0.001 0.000 0.329 77 F C -0.320 175.117 175.800 -0.604 0.000 1.126 77 F CA -1.054 56.525 58.000 -0.702 0.000 0.937 77 F CB 2.001 40.481 39.000 -0.866 0.000 1.146 77 F HN 0.484 nan 8.300 nan 0.000 0.442 78 L N 5.451 126.472 121.223 -0.336 0.000 2.410 78 L HA 0.624 4.965 4.340 0.000 0.000 0.270 78 L C -2.209 174.678 176.870 0.029 0.000 0.983 78 L CA -0.657 54.080 54.840 -0.172 0.000 0.822 78 L CB 1.749 43.672 42.059 -0.227 0.000 1.285 78 L HN 0.613 nan 8.230 nan 0.000 0.409 79 F N 6.312 126.314 119.950 0.088 0.000 2.539 79 F HA 0.665 5.192 4.527 -0.000 0.000 0.318 79 F C -1.875 174.006 175.800 0.136 0.000 1.135 79 F CA -0.751 57.386 58.000 0.229 0.000 0.915 79 F CB 1.540 40.844 39.000 0.507 0.000 1.176 79 F HN 0.467 nan 8.300 nan 0.000 0.440 80 L N 6.234 127.060 121.223 -0.663 0.000 2.491 80 L HA 0.419 4.759 4.340 0.000 0.000 0.267 80 L C -2.093 174.436 176.870 -0.568 0.000 0.971 80 L CA -0.282 54.273 54.840 -0.476 0.000 0.857 80 L CB 1.428 43.363 42.059 -0.207 0.000 1.226 80 L HN 0.719 nan 8.230 nan 0.000 0.408 81 D N 3.201 123.321 120.400 -0.467 0.000 2.330 81 D HA 0.260 4.900 4.640 0.000 0.000 0.249 81 D C -0.158 176.102 176.300 -0.067 0.000 1.306 81 D CA -0.311 53.542 54.000 -0.245 0.000 0.956 81 D CB 0.960 41.644 40.800 -0.194 0.000 1.261 81 D HN 0.367 nan 8.370 nan 0.000 0.544 82 N N 0.769 119.440 118.700 -0.049 0.000 2.415 82 N HA -0.019 4.722 4.740 0.000 0.000 0.176 82 N C 1.323 176.839 175.510 0.010 0.000 1.042 82 N CA 1.156 54.203 53.050 -0.005 0.000 0.902 82 N CB 0.604 39.084 38.487 -0.011 0.000 0.986 82 N HN 0.600 nan 8.380 nan 0.000 0.447 83 T N -3.062 111.494 114.554 0.003 0.000 2.975 83 T HA 0.296 4.646 4.350 0.000 0.000 0.261 83 T C 0.365 175.078 174.700 0.021 0.000 0.984 83 T CA -0.163 61.944 62.100 0.013 0.000 0.911 83 T CB 0.429 69.299 68.868 0.004 0.000 1.127 83 T HN -0.197 nan 8.240 nan 0.000 0.514 84 I N 4.659 125.245 120.570 0.027 0.000 2.310 84 I HA 0.268 4.438 4.170 0.000 0.000 0.287 84 I C 1.933 178.085 176.117 0.057 0.000 1.073 84 I CA -0.386 60.936 61.300 0.036 0.000 1.216 84 I CB 0.094 38.114 38.000 0.033 0.000 1.415 84 I HN 0.331 nan 8.210 nan 0.000 0.480 85 T N 1.490 116.076 114.554 0.053 0.000 2.759 85 T HA -0.220 4.130 4.350 0.000 0.000 0.269 85 T C 1.069 175.811 174.700 0.070 0.000 1.042 85 T CA 1.582 63.720 62.100 0.063 0.000 1.140 85 T CB -0.282 68.615 68.868 0.049 0.000 0.864 85 T HN 0.548 nan 8.240 nan 0.000 0.455 86 D N 1.251 121.687 120.400 0.059 0.000 2.363 86 D HA -0.030 4.610 4.640 0.000 0.000 0.226 86 D C 1.331 177.677 176.300 0.077 0.000 1.020 86 D CA 0.306 54.341 54.000 0.059 0.000 0.892 86 D CB -0.422 40.404 40.800 0.043 0.000 0.900 86 D HN 0.659 nan 8.370 nan 0.000 0.531 87 E N -0.507 119.755 120.200 0.103 0.000 2.526 87 E HA 0.109 4.460 4.350 0.000 0.000 0.208 87 E C 0.093 176.841 176.600 0.246 0.000 0.997 87 E CA -0.674 55.814 56.400 0.146 0.000 0.961 87 E CB 0.602 30.380 29.700 0.130 0.000 1.030 87 E HN 0.106 nan 8.360 nan 0.000 0.483 88 L N 1.311 122.663 121.223 0.214 0.000 2.482 88 L HA 0.095 4.435 4.340 0.000 0.000 0.273 88 L C 0.275 177.263 176.870 0.195 0.000 1.228 88 L CA 0.334 55.336 54.840 0.269 0.000 0.827 88 L CB 0.288 42.456 42.059 0.183 0.000 1.099 88 L HN 0.050 nan 8.230 nan 0.000 0.494 89 I N 1.610 122.270 120.570 0.151 0.000 2.337 89 I HA 0.121 4.291 4.170 0.000 0.000 0.291 89 I C 0.755 176.920 176.117 0.080 0.000 1.046 89 I CA 0.100 61.417 61.300 0.029 0.000 1.324 89 I CB 0.738 38.693 38.000 -0.075 0.000 1.409 89 I HN 0.783 nan 8.210 nan 0.000 0.494 90 T N 1.416 116.006 114.554 0.060 0.000 2.975 90 T HA 0.438 4.788 4.350 0.000 0.000 0.261 90 T C 0.387 175.116 174.700 0.048 0.000 0.984 90 T CA -0.227 61.909 62.100 0.060 0.000 0.911 90 T CB 0.513 69.412 68.868 0.052 0.000 1.127 90 T HN 0.498 nan 8.240 nan 0.000 0.514 91 A N 1.040 123.884 122.820 0.040 0.000 2.330 91 A HA 0.713 5.033 4.320 0.000 0.000 0.329 91 A C -1.080 176.533 177.584 0.050 0.000 1.135 91 A CA -0.698 51.359 52.037 0.033 0.000 0.817 91 A CB 0.873 19.882 19.000 0.015 0.000 1.269 91 A HN 0.211 nan 8.150 nan 0.000 0.469 92 D N -0.353 120.075 120.400 0.046 0.000 2.304 92 D HA 0.622 5.262 4.640 0.000 0.000 0.247 92 D C 0.587 176.914 176.300 0.044 0.000 1.089 92 D CA 1.489 55.528 54.000 0.065 0.000 0.910 92 D CB 1.506 42.333 40.800 0.045 0.000 1.199 92 D HN 1.033 nan 8.370 nan 0.000 0.426 93 G N -0.525 108.309 108.800 0.056 0.000 2.345 93 G HA2 0.109 4.069 3.960 0.000 0.000 0.285 93 G HA3 0.109 4.069 3.960 0.000 0.000 0.285 93 G C -1.393 173.510 174.900 0.004 0.000 1.297 93 G CA -0.823 44.288 45.100 0.018 0.000 0.875 93 G HN 0.355 nan 8.290 nan 0.000 0.506 94 V N 1.575 121.471 119.914 -0.029 0.000 2.439 94 V HA 0.288 4.408 4.120 0.000 0.000 0.271 94 V C 1.258 177.281 176.094 -0.119 0.000 1.040 94 V CA 0.520 62.794 62.300 -0.044 0.000 1.002 94 V CB 0.704 32.496 31.823 -0.051 0.000 1.000 94 V HN 0.698 nan 8.190 nan 0.000 0.477 95 F N 4.824 124.575 119.950 -0.332 0.000 2.270 95 F HA 0.504 5.031 4.527 0.000 0.000 0.295 95 F C 0.953 176.592 175.800 -0.268 0.000 1.087 95 F CA 0.733 58.425 58.000 -0.513 0.000 1.365 95 F CB 0.289 38.675 39.000 -1.023 0.000 1.056 95 F HN 0.522 nan 8.300 nan 0.000 0.506 96 A N 0.079 122.790 122.820 -0.182 0.000 2.604 96 A HA 0.550 4.870 4.320 0.000 0.000 0.295 96 A C -1.519 176.055 177.584 -0.017 0.000 1.067 96 A CA -0.806 51.141 52.037 -0.150 0.000 0.683 96 A CB 0.635 19.718 19.000 0.139 0.000 1.281 96 A HN 0.282 nan 8.150 nan 0.000 0.407 97 N N 0.351 119.032 118.700 -0.032 0.000 2.407 97 N HA 0.609 5.349 4.740 0.000 0.000 0.277 97 N C -1.212 174.277 175.510 -0.035 0.000 0.995 97 N CA -0.336 52.696 53.050 -0.029 0.000 0.903 97 N CB 1.713 40.162 38.487 -0.063 0.000 1.218 97 N HN 0.570 nan 8.380 nan 0.000 0.487 98 I N 1.854 122.380 120.570 -0.073 0.000 2.354 98 I HA 0.285 4.455 4.170 0.000 0.000 0.292 98 I C -0.078 175.824 176.117 -0.359 0.000 0.989 98 I CA -0.613 60.530 61.300 -0.262 0.000 1.188 98 I CB 1.296 39.039 38.000 -0.428 0.000 1.342 98 I HN 0.246 nan 8.210 nan 0.000 0.457 99 K N 5.966 126.151 120.400 -0.358 0.000 2.240 99 K HA 0.557 4.877 4.320 0.000 0.000 0.271 99 K C -1.314 175.100 176.600 -0.311 0.000 1.018 99 K CA -0.419 55.726 56.287 -0.237 0.000 0.874 99 K CB 1.328 33.753 32.500 -0.124 0.000 1.098 99 K HN 0.270 nan 8.250 nan 0.000 0.458 100 F N 1.795 121.714 119.950 -0.052 0.000 2.508 100 F HA 0.387 4.914 4.527 -0.000 0.000 0.325 100 F C 0.300 176.080 175.800 -0.034 0.000 1.090 100 F CA -0.836 57.123 58.000 -0.069 0.000 0.945 100 F CB 1.641 40.599 39.000 -0.070 0.000 1.156 100 F HN 0.213 nan 8.300 nan 0.000 0.463 101 K N 2.716 123.231 120.400 0.192 0.000 2.185 101 K HA 0.601 4.921 4.320 0.000 0.000 0.269 101 K C -1.455 175.202 176.600 0.095 0.000 0.987 101 K CA -0.729 55.623 56.287 0.108 0.000 0.865 101 K CB 0.954 33.497 32.500 0.072 0.000 1.090 101 K HN 0.473 nan 8.250 nan 0.000 0.450 102 L N 4.439 125.699 121.223 0.063 0.000 2.305 102 L HA 0.304 4.644 4.340 0.000 0.000 0.281 102 L C 0.310 177.198 176.870 0.030 0.000 1.085 102 L CA 0.197 55.057 54.840 0.033 0.000 0.813 102 L CB 1.005 43.078 42.059 0.023 0.000 1.157 102 L HN 0.574 nan 8.230 nan 0.000 0.436 103 K N 1.094 121.509 120.400 0.025 0.000 2.098 103 K HA 0.452 4.772 4.320 0.000 0.000 0.244 103 K C 0.110 176.719 176.600 0.016 0.000 1.014 103 K CA -0.752 55.549 56.287 0.024 0.000 0.917 103 K CB 0.773 33.291 32.500 0.029 0.000 1.072 103 K HN 0.512 nan 8.250 nan 0.000 0.477 104 S N 0.492 116.201 115.700 0.015 0.000 2.585 104 S HA 0.250 4.720 4.470 0.000 0.000 0.273 104 S C -0.269 174.336 174.600 0.008 0.000 1.339 104 S CA -0.852 57.355 58.200 0.011 0.000 1.028 104 S CB 0.701 63.907 63.200 0.011 0.000 0.906 104 S HN 0.422 nan 8.310 nan 0.000 0.528 105 V N -0.400 119.518 119.914 0.006 0.000 3.049 105 V HA 0.525 4.645 4.120 0.000 0.000 0.309 105 V C 0.567 176.664 176.094 0.004 0.000 1.148 105 V CA -0.823 61.480 62.300 0.004 0.000 0.990 105 V CB 1.240 33.064 31.823 0.002 0.000 1.039 105 V HN 0.699 nan 8.190 nan 0.000 0.430 106 T N 1.329 115.886 114.554 0.004 0.000 2.812 106 T HA 0.401 4.751 4.350 0.000 0.000 0.264 106 T C 0.656 175.358 174.700 0.003 0.000 1.042 106 T CA 1.885 63.987 62.100 0.004 0.000 1.140 106 T CB 0.012 68.882 68.868 0.003 0.000 0.870 106 T HN 1.416 nan 8.240 nan 0.000 0.445 107 A N 0.505 123.327 122.820 0.003 0.000 2.527 107 A HA 0.651 4.971 4.320 0.000 0.000 0.293 107 A C -0.550 177.035 177.584 0.003 0.000 1.117 107 A CA -0.858 51.181 52.037 0.003 0.000 0.723 107 A CB 1.061 20.063 19.000 0.003 0.000 1.313 107 A HN 0.228 nan 8.150 nan 0.000 0.411 108 K N 0.551 120.953 120.400 0.003 0.000 2.543 108 K HA 0.201 4.521 4.320 0.000 0.000 0.279 108 K C -0.837 175.764 176.600 0.002 0.000 1.001 108 K CA 1.162 57.451 56.287 0.003 0.000 1.088 108 K CB 0.018 32.520 32.500 0.004 0.000 0.863 108 K HN 0.615 nan 8.250 nan 0.000 0.488 109 T N 3.267 117.821 114.554 -0.000 0.000 2.921 109 T HA 0.199 4.549 4.350 0.000 0.000 0.297 109 T C -1.131 173.566 174.700 -0.004 0.000 1.013 109 T CA -0.707 61.392 62.100 -0.002 0.000 0.990 109 T CB 1.833 70.698 68.868 -0.004 0.000 1.023 109 T HN 0.486 nan 8.240 nan 0.000 0.447 110 T N 2.650 117.202 114.554 -0.002 0.000 2.788 110 T HA 0.496 4.846 4.350 0.000 0.000 0.296 110 T C -0.055 174.642 174.700 -0.005 0.000 1.009 110 T CA -0.300 61.799 62.100 -0.003 0.000 0.949 110 T CB 1.017 69.888 68.868 0.005 0.000 0.946 110 T HN 0.597 nan 8.240 nan 0.000 0.453 111 T N 5.986 120.529 114.554 -0.018 0.000 2.794 111 T HA 0.528 4.878 4.350 0.000 0.000 0.280 111 T C -2.584 172.106 174.700 -0.016 0.000 0.987 111 T CA -2.333 59.755 62.100 -0.020 0.000 0.993 111 T CB 0.885 69.730 68.868 -0.037 0.000 0.939 111 T HN 0.233 nan 8.240 nan 0.000 0.449 112 P HA 0.333 nan 4.420 nan 0.000 0.279 112 P C -1.085 176.245 177.300 0.051 0.000 1.239 112 P CA -0.416 62.704 63.100 0.034 0.000 0.789 112 P CB 1.078 32.806 31.700 0.047 0.000 0.933 113 V N 3.513 123.473 119.914 0.077 0.000 2.378 113 V HA 0.414 4.535 4.120 0.000 0.000 0.288 113 V C 0.647 176.812 176.094 0.117 0.000 1.016 113 V CA -0.126 62.255 62.300 0.134 0.000 0.840 113 V CB 1.278 33.209 31.823 0.179 0.000 0.994 113 V HN 0.817 nan 8.190 nan 0.000 0.431 114 T N 1.484 116.115 114.554 0.128 0.000 2.916 114 T HA 0.714 5.064 4.350 0.000 0.000 0.292 114 T C -0.653 174.124 174.700 0.129 0.000 1.055 114 T CA -0.626 61.554 62.100 0.134 0.000 1.009 114 T CB 1.510 70.470 68.868 0.154 0.000 1.118 114 T HN 0.090 nan 8.240 nan 0.000 0.497 115 F N 1.951 122.007 119.950 0.177 0.000 2.467 115 F HA 0.516 5.043 4.527 -0.001 0.000 0.362 115 F C 0.964 176.884 175.800 0.200 0.000 1.090 115 F CA 0.025 58.155 58.000 0.216 0.000 1.202 115 F CB 0.805 39.887 39.000 0.136 0.000 1.113 115 F HN 0.568 nan 8.300 nan 0.000 0.541 116 K N 1.959 122.606 120.400 0.411 0.000 2.466 116 K HA 0.510 4.830 4.320 0.000 0.000 0.260 116 K C -0.733 176.043 176.600 0.293 0.000 1.011 116 K CA -1.114 55.343 56.287 0.283 0.000 0.871 116 K CB 1.428 34.042 32.500 0.190 0.000 1.404 116 K HN 0.470 nan 8.250 nan 0.000 0.450 117 D N -0.654 119.844 120.400 0.163 0.000 3.307 117 D HA -0.223 4.417 4.640 0.000 0.000 0.197 117 D C 0.297 176.704 176.300 0.178 0.000 1.363 117 D CA 1.736 55.796 54.000 0.100 0.000 1.100 117 D CB -1.086 39.675 40.800 -0.065 0.000 0.616 117 D HN 0.756 nan 8.370 nan 0.000 0.719 118 G N -0.958 107.952 108.800 0.184 0.000 2.491 118 G HA2 0.664 4.624 3.960 0.000 0.000 0.327 118 G HA3 0.664 4.624 3.960 0.000 0.000 0.327 118 G C -0.154 174.963 174.900 0.362 0.000 1.189 118 G CA 0.247 45.483 45.100 0.228 0.000 0.956 118 G HN 0.722 nan 8.290 nan 0.000 0.491 119 G N -2.000 106.967 108.800 0.278 0.000 2.660 119 G HA2 0.798 4.758 3.960 0.000 0.000 0.290 119 G HA3 0.798 4.758 3.960 0.000 0.000 0.290 119 G C -1.451 173.530 174.900 0.135 0.000 1.432 119 G CA 0.150 45.404 45.100 0.256 0.000 0.807 119 G HN 1.596 nan 8.290 nan 0.000 0.485 120 A N -0.413 122.369 122.820 -0.064 0.000 2.547 120 A HA 0.855 5.175 4.320 0.000 0.000 0.297 120 A C -1.981 175.383 177.584 -0.368 0.000 1.056 120 A CA -0.604 51.401 52.037 -0.054 0.000 0.688 120 A CB 1.244 20.235 19.000 -0.015 0.000 1.282 120 A HN 0.874 nan 8.150 nan 0.000 0.400 121 F N 0.810 120.795 119.950 0.058 0.000 2.585 121 F HA 0.636 5.163 4.527 -0.001 0.000 0.319 121 F C 0.629 176.451 175.800 0.037 0.000 1.165 121 F CA -0.158 57.864 58.000 0.036 0.000 0.949 121 F CB 2.903 41.867 39.000 -0.060 0.000 1.218 121 F HN 0.858 nan 8.300 nan 0.000 0.453 122 G N 1.700 110.620 108.800 0.200 0.000 2.524 122 G HA2 0.546 4.506 3.960 0.000 0.000 0.310 122 G HA3 0.546 4.506 3.960 0.000 0.000 0.310 122 G C -1.483 173.512 174.900 0.158 0.000 1.279 122 G CA -0.771 44.418 45.100 0.148 0.000 0.974 122 G HN 0.554 nan 8.290 nan 0.000 0.484 123 D N -0.205 120.265 120.400 0.117 0.000 2.451 123 D HA 0.399 5.039 4.640 0.000 0.000 0.259 123 D C 1.644 178.013 176.300 0.115 0.000 1.201 123 D CA 0.089 54.156 54.000 0.111 0.000 1.028 123 D CB 0.483 41.326 40.800 0.072 0.000 1.095 123 D HN 0.444 nan 8.370 nan 0.000 0.539 124 G N -1.496 107.369 108.800 0.109 0.000 2.462 124 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 124 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 124 G C 1.236 176.182 174.900 0.077 0.000 1.121 124 G CA 1.294 46.457 45.100 0.105 0.000 0.758 124 G HN 0.724 nan 8.290 nan 0.000 0.559 125 T N -2.067 112.525 114.554 0.063 0.000 3.324 125 T HA 0.338 4.688 4.350 0.000 0.000 0.250 125 T C 1.336 176.065 174.700 0.048 0.000 1.059 125 T CA 0.140 62.269 62.100 0.049 0.000 0.951 125 T CB -0.384 68.506 68.868 0.038 0.000 1.030 125 T HN 0.258 nan 8.240 nan 0.000 0.576 126 M N 0.120 119.756 119.600 0.060 0.000 2.751 126 M HA -0.169 4.311 4.480 0.000 0.000 0.199 126 M C -0.333 175.996 176.300 0.049 0.000 0.550 126 M CA 0.408 55.740 55.300 0.053 0.000 0.640 126 M CB -2.865 29.758 32.600 0.039 0.000 2.351 126 M HN 0.427 nan 8.290 nan 0.000 0.613 127 S N 0.216 115.947 115.700 0.051 0.000 2.578 127 S HA 0.470 4.940 4.470 0.000 0.000 0.301 127 S C 0.211 174.843 174.600 0.053 0.000 1.091 127 S CA -0.929 57.297 58.200 0.044 0.000 1.032 127 S CB 2.980 66.201 63.200 0.035 0.000 1.064 127 S HN 0.317 nan 8.310 nan 0.000 0.508 128 K N 2.228 122.657 120.400 0.048 0.000 2.447 128 K HA 0.119 4.439 4.320 0.000 0.000 0.281 128 K C -0.588 176.041 176.600 0.049 0.000 1.031 128 K CA 0.080 56.401 56.287 0.058 0.000 1.019 128 K CB 0.096 32.624 32.500 0.047 0.000 0.918 128 K HN 0.543 nan 8.250 nan 0.000 0.476 129 I N 5.611 126.221 120.570 0.066 0.000 2.483 129 I HA -0.083 4.087 4.170 0.000 0.000 0.291 129 I C 1.561 177.670 176.117 -0.013 0.000 1.112 129 I CA -0.157 61.155 61.300 0.020 0.000 1.350 129 I CB 0.818 38.825 38.000 0.013 0.000 1.419 129 I HN 0.893 nan 8.210 nan 0.000 0.523 130 A N 5.024 127.830 122.820 -0.024 0.000 1.873 130 A HA -0.232 4.088 4.320 0.000 0.000 0.219 130 A C 1.333 178.880 177.584 -0.062 0.000 1.269 130 A CA 2.091 54.108 52.037 -0.034 0.000 0.671 130 A CB -0.284 18.694 19.000 -0.036 0.000 0.842 130 A HN 0.602 nan 8.150 nan 0.000 0.460 131 S N -2.397 113.243 115.700 -0.100 0.000 2.526 131 S HA 0.576 5.046 4.470 0.000 0.000 0.293 131 S C -1.177 173.285 174.600 -0.231 0.000 1.092 131 S CA -0.524 57.592 58.200 -0.140 0.000 0.980 131 S CB 1.693 64.821 63.200 -0.120 0.000 1.048 131 S HN 0.577 nan 8.310 nan 0.000 0.483 132 V N 4.019 123.756 119.914 -0.296 0.000 2.525 132 V HA 0.424 4.544 4.120 0.000 0.000 0.299 132 V C -0.241 175.597 176.094 -0.427 0.000 1.034 132 V CA -0.677 61.337 62.300 -0.477 0.000 0.863 132 V CB 1.886 33.253 31.823 -0.761 0.000 0.999 132 V HN 0.931 nan 8.190 nan 0.000 0.423 133 T N 5.808 120.120 114.554 -0.403 0.000 2.727 133 T HA 0.366 4.716 4.350 0.000 0.000 0.298 133 T C -0.108 174.336 174.700 -0.426 0.000 0.942 133 T CA -0.334 61.566 62.100 -0.333 0.000 0.997 133 T CB 0.192 68.918 68.868 -0.236 0.000 0.917 133 T HN 0.526 nan 8.240 nan 0.000 0.487 134 K N 2.523 122.632 120.400 -0.485 0.000 2.159 134 K HA 0.595 4.915 4.320 0.000 0.000 0.266 134 K C -0.349 176.067 176.600 -0.307 0.000 0.975 134 K CA -0.728 55.141 56.287 -0.696 0.000 0.865 134 K CB 1.490 33.217 32.500 -1.289 0.000 1.087 134 K HN 0.364 nan 8.250 nan 0.000 0.446 135 T N 2.224 116.737 114.554 -0.068 0.000 2.881 135 T HA 0.264 4.614 4.350 0.000 0.000 0.291 135 T C -0.556 174.300 174.700 0.260 0.000 0.990 135 T CA -0.999 61.150 62.100 0.081 0.000 0.976 135 T CB 0.730 69.618 68.868 0.033 0.000 0.970 135 T HN 0.443 nan 8.240 nan 0.000 0.438 136 N N 1.457 120.297 118.700 0.233 0.000 2.444 136 N HA 0.535 5.276 4.740 0.000 0.000 0.255 136 N C 0.571 176.162 175.510 0.135 0.000 1.255 136 N CA -0.085 53.095 53.050 0.216 0.000 0.933 136 N CB 1.171 39.766 38.487 0.179 0.000 1.143 136 N HN 0.791 nan 8.380 nan 0.000 0.453 137 G N -1.164 107.704 108.800 0.113 0.000 3.209 137 G HA2 0.699 4.659 3.960 0.000 0.000 0.236 137 G HA3 0.699 4.659 3.960 0.000 0.000 0.236 137 G C -1.012 173.933 174.900 0.076 0.000 1.329 137 G CA -0.370 44.785 45.100 0.091 0.000 1.015 137 G HN 0.701 nan 8.290 nan 0.000 0.571 138 S N -2.859 112.879 115.700 0.064 0.000 2.643 138 S HA 0.601 5.071 4.470 0.000 0.000 0.266 138 S C -1.855 172.757 174.600 0.020 0.000 1.130 138 S CA -0.654 57.566 58.200 0.033 0.000 0.817 138 S CB 1.516 64.731 63.200 0.026 0.000 1.107 138 S HN 1.099 nan 8.310 nan 0.000 0.471 139 V N 1.489 121.389 119.914 -0.023 0.000 2.638 139 V HA 0.784 4.904 4.120 0.000 0.000 0.306 139 V C -0.026 176.054 176.094 -0.024 0.000 1.052 139 V CA -0.036 62.248 62.300 -0.027 0.000 0.885 139 V CB 1.686 33.450 31.823 -0.099 0.000 0.999 139 V HN 1.183 nan 8.190 nan 0.000 0.424 140 T N 5.066 119.617 114.554 -0.004 0.000 2.794 140 T HA 0.720 5.070 4.350 0.000 0.000 0.280 140 T C -0.653 174.046 174.700 -0.002 0.000 0.987 140 T CA -0.416 61.682 62.100 -0.004 0.000 0.993 140 T CB 0.675 69.546 68.868 0.004 0.000 0.939 140 T HN 0.432 nan 8.240 nan 0.000 0.449 141 I N 4.227 124.794 120.570 -0.006 0.000 2.330 141 I HA 0.342 4.512 4.170 0.000 0.000 0.289 141 I C -0.129 175.989 176.117 0.002 0.000 1.001 141 I CA -0.739 60.560 61.300 -0.002 0.000 1.193 141 I CB 1.359 39.355 38.000 -0.007 0.000 1.345 141 I HN 0.598 nan 8.210 nan 0.000 0.461 142 D N 9.302 129.705 120.400 0.005 0.000 2.441 142 D HA 0.277 4.917 4.640 0.000 0.000 0.231 142 D C -2.316 173.987 176.300 0.006 0.000 1.073 142 D CA -1.629 52.375 54.000 0.006 0.000 0.850 142 D CB 1.694 42.498 40.800 0.007 0.000 1.062 142 D HN 0.196 nan 8.370 nan 0.000 0.524 143 P HA 0.135 nan 4.420 nan 0.000 0.261 143 P C 0.005 177.308 177.300 0.006 0.000 1.165 143 P CA 0.149 63.252 63.100 0.006 0.000 0.759 143 P CB 0.883 32.586 31.700 0.005 0.000 0.772 144 G N 0.000 108.804 108.800 0.007 0.000 5.446 144 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 144 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 144 G CA 0.000 45.104 45.100 0.007 0.000 0.502 144 G HN 0.000 nan 8.290 nan 0.000 0.925