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 3d5b_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDKDRAAERA AKEEVQK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 N N 1.844 120.545 118.700 0.002 0.000 2.926 2 N HA 0.160 4.900 4.740 0.000 0.000 0.284 2 N C -0.010 175.502 175.510 0.003 0.000 1.303 2 N CA 0.309 53.361 53.050 0.003 0.000 1.062 2 N CB -0.075 38.414 38.487 0.003 0.000 1.389 2 N HN 0.348 nan 8.380 nan 0.000 0.538 3 R N -1.036 119.465 120.500 0.002 0.000 2.616 3 R HA 0.168 4.508 4.340 0.000 0.000 0.427 3 R C 1.497 177.798 176.300 0.002 0.000 1.030 3 R CA -0.237 55.864 56.100 0.002 0.000 1.133 3 R CB 0.017 30.317 30.300 0.000 0.000 1.444 3 R HN 0.182 nan 8.270 nan 0.000 0.578 4 G N 1.267 110.069 108.800 0.004 0.000 2.596 4 G HA2 -0.380 3.580 3.960 0.000 0.000 0.223 4 G HA3 -0.380 3.580 3.960 0.000 0.000 0.223 4 G C 1.331 176.235 174.900 0.006 0.000 1.120 4 G CA 1.521 46.625 45.100 0.005 0.000 0.752 4 G HN 0.402 nan 8.290 nan 0.000 0.596 5 A N 0.418 123.242 122.820 0.007 0.000 1.826 5 A HA 0.180 4.500 4.320 0.000 0.000 0.214 5 A C 2.356 179.942 177.584 0.003 0.000 1.212 5 A CA 1.651 53.693 52.037 0.008 0.000 0.605 5 A CB -0.795 18.211 19.000 0.010 0.000 0.861 5 A HN 0.606 nan 8.150 nan 0.000 0.447 6 L N 0.102 121.325 121.223 0.000 0.000 2.089 6 L HA -0.214 4.126 4.340 0.000 0.000 0.213 6 L C 2.074 178.938 176.870 -0.010 0.000 1.079 6 L CA 1.688 56.525 54.840 -0.005 0.000 0.758 6 L CB -0.555 41.501 42.059 -0.004 0.000 0.891 6 L HN 0.395 nan 8.230 nan 0.000 0.433 7 I N -0.011 120.555 120.570 -0.006 0.000 2.091 7 I HA -0.349 3.821 4.170 0.000 0.000 0.239 7 I C 2.459 178.568 176.117 -0.013 0.000 1.061 7 I CA 1.766 63.061 61.300 -0.008 0.000 1.317 7 I CB -1.325 36.673 38.000 -0.003 0.000 1.031 7 I HN 0.372 nan 8.210 nan 0.000 0.401 8 K N 0.460 120.855 120.400 -0.009 0.000 2.152 8 K HA -0.133 4.187 4.320 0.000 0.000 0.206 8 K C 2.033 178.610 176.600 -0.039 0.000 1.048 8 K CA 1.092 57.371 56.287 -0.013 0.000 0.933 8 K CB -0.235 32.270 32.500 0.007 0.000 0.721 8 K HN 0.328 nan 8.250 nan 0.000 0.447 9 L N 0.275 121.477 121.223 -0.034 0.000 2.418 9 L HA -0.063 4.277 4.340 0.000 0.000 0.218 9 L C 2.071 178.901 176.870 -0.066 0.000 1.125 9 L CA 0.126 54.933 54.840 -0.054 0.000 0.835 9 L CB -0.102 41.940 42.059 -0.028 0.000 0.953 9 L HN -0.034 nan 8.230 nan 0.000 0.454 10 V N -0.125 119.762 119.914 -0.046 0.000 2.283 10 V HA -0.209 3.911 4.120 0.000 0.000 0.243 10 V C 2.209 178.281 176.094 -0.035 0.000 1.039 10 V CA 1.575 63.853 62.300 -0.036 0.000 1.016 10 V CB -0.240 31.571 31.823 -0.021 0.000 0.650 10 V HN 0.349 nan 8.190 nan 0.000 0.449 11 E N 0.469 120.648 120.200 -0.034 0.000 2.333 11 E HA -0.104 4.246 4.350 0.000 0.000 0.198 11 E C 1.579 178.153 176.600 -0.043 0.000 1.007 11 E CA 0.684 57.080 56.400 -0.007 0.000 0.845 11 E CB -0.289 29.392 29.700 -0.032 0.000 0.766 11 E HN 0.407 nan 8.360 nan 0.000 0.507 12 S N 1.118 116.716 115.700 -0.169 0.000 3.227 12 S HA 0.026 4.496 4.470 0.000 0.000 0.249 12 S C 0.766 175.250 174.600 -0.193 0.000 1.322 12 S CA -0.125 57.852 58.200 -0.371 0.000 1.253 12 S CB -0.425 62.524 63.200 -0.419 0.000 1.076 12 S HN 0.303 nan 8.310 nan 0.000 0.471 13 R N -0.524 119.968 120.500 -0.014 0.000 2.426 13 R HA 0.163 4.503 4.340 0.000 0.000 0.263 13 R C -0.157 176.087 176.300 -0.094 0.000 0.961 13 R CA 0.070 56.133 56.100 -0.062 0.000 1.086 13 R CB -0.373 29.872 30.300 -0.091 0.000 1.186 13 R HN 0.312 nan 8.270 nan 0.000 0.537 14 Y N 1.309 121.489 120.300 -0.201 0.000 2.493 14 Y HA 0.103 4.653 4.550 0.000 0.000 0.275 14 Y C 1.203 177.109 175.900 0.011 0.000 1.183 14 Y CA -1.156 56.901 58.100 -0.072 0.000 1.258 14 Y CB 0.020 38.465 38.460 -0.025 0.000 1.108 14 Y HN -0.019 nan 8.280 nan 0.000 0.521 15 V N -0.410 119.528 119.914 0.039 0.000 3.139 15 V HA 0.331 4.451 4.120 0.000 0.000 0.307 15 V C 0.197 176.393 176.094 0.170 0.000 1.095 15 V CA -0.780 61.524 62.300 0.007 0.000 1.160 15 V CB 0.944 32.703 31.823 -0.108 0.000 1.003 15 V HN 0.144 nan 8.190 nan 0.000 0.489 16 R N 1.303 122.037 120.500 0.391 0.000 2.522 16 R HA 0.420 4.760 4.340 0.000 0.000 0.283 16 R C -0.004 176.473 176.300 0.295 0.000 1.074 16 R CA 0.084 56.370 56.100 0.311 0.000 0.925 16 R CB 1.473 31.933 30.300 0.266 0.000 1.205 16 R HN 0.962 nan 8.270 nan 0.000 0.436 17 T N 0.166 114.812 114.554 0.153 0.000 3.129 17 T HA -0.008 4.342 4.350 0.000 0.000 0.267 17 T C 0.296 175.025 174.700 0.048 0.000 1.018 17 T CA -0.018 62.147 62.100 0.109 0.000 0.903 17 T CB 0.064 68.984 68.868 0.087 0.000 1.067 17 T HN 0.525 nan 8.240 nan 0.000 0.549 18 D N 1.978 122.400 120.400 0.036 0.000 2.663 18 D HA 0.092 4.732 4.640 0.000 0.000 0.243 18 D C -0.029 176.247 176.300 -0.040 0.000 1.218 18 D CA -0.152 53.848 54.000 0.000 0.000 0.846 18 D CB -0.443 40.359 40.800 0.004 0.000 1.014 18 D HN 0.431 nan 8.370 nan 0.000 0.476 19 L N 0.186 121.375 121.223 -0.057 0.000 2.404 19 L HA 0.429 4.769 4.340 0.000 0.000 0.272 19 L C -2.231 174.555 176.870 -0.141 0.000 0.980 19 L CA -1.926 52.830 54.840 -0.141 0.000 0.836 19 L CB 1.888 43.836 42.059 -0.184 0.000 1.238 19 L HN -0.252 nan 8.230 nan 0.000 0.408 20 P HA 0.159 nan 4.420 nan 0.000 0.274 20 P C -0.690 176.571 177.300 -0.066 0.000 1.264 20 P CA -0.506 62.519 63.100 -0.124 0.000 0.795 20 P CB 0.487 32.098 31.700 -0.149 0.000 1.064 21 E N -0.186 120.044 120.200 0.050 0.000 2.318 21 E HA 0.555 4.905 4.350 0.000 0.000 0.265 21 E C -0.703 176.118 176.600 0.370 0.000 1.069 21 E CA -0.406 56.121 56.400 0.212 0.000 0.893 21 E CB 0.536 30.300 29.700 0.107 0.000 1.076 21 E HN 0.457 nan 8.360 nan 0.000 0.414 22 F N -1.674 118.224 119.950 -0.087 0.000 3.362 22 F HA 0.371 4.898 4.527 0.000 0.000 0.360 22 F C -1.092 174.665 175.800 -0.073 0.000 1.163 22 F CA -1.179 56.771 58.000 -0.083 0.000 1.359 22 F CB 0.559 39.486 39.000 -0.122 0.000 1.735 22 F HN 0.157 nan 8.300 nan 0.000 0.763 23 R N 3.360 123.800 120.500 -0.101 0.000 2.474 23 R HA 0.509 4.849 4.340 0.000 0.000 0.295 23 R C -2.629 173.604 176.300 -0.112 0.000 0.980 23 R CA -2.024 53.975 56.100 -0.168 0.000 0.934 23 R CB 1.346 31.594 30.300 -0.088 0.000 1.101 23 R HN 0.296 nan 8.270 nan 0.000 0.469 24 P HA -0.129 nan 4.420 nan 0.000 0.259 24 P C 0.268 177.542 177.300 -0.044 0.000 1.163 24 P CA 0.973 64.019 63.100 -0.090 0.000 0.760 24 P CB 0.347 31.988 31.700 -0.099 0.000 0.762 25 G N 2.006 110.789 108.800 -0.029 0.000 2.237 25 G HA2 -0.030 3.930 3.960 0.000 0.000 0.153 25 G HA3 -0.030 3.930 3.960 0.000 0.000 0.153 25 G C -1.011 173.898 174.900 0.016 0.000 1.039 25 G CA -0.205 44.892 45.100 -0.006 0.000 0.719 25 G HN 0.792 nan 8.290 nan 0.000 0.491 26 D N -0.777 119.641 120.400 0.030 0.000 2.931 26 D HA 0.528 5.168 4.640 0.000 0.000 0.215 26 D C -0.141 176.203 176.300 0.072 0.000 1.297 26 D CA -0.032 53.998 54.000 0.050 0.000 0.892 26 D CB 0.828 41.663 40.800 0.058 0.000 1.642 26 D HN 0.224 nan 8.370 nan 0.000 0.560 27 T N 0.370 114.957 114.554 0.056 0.000 2.918 27 T HA 0.527 4.877 4.350 0.000 0.000 0.302 27 T C -0.444 174.301 174.700 0.075 0.000 1.045 27 T CA -0.173 61.964 62.100 0.062 0.000 1.114 27 T CB 0.627 69.515 68.868 0.033 0.000 0.965 27 T HN 0.731 nan 8.240 nan 0.000 0.540 28 V N 5.859 125.830 119.914 0.096 0.000 3.023 28 V HA 0.687 4.807 4.120 0.000 0.000 0.294 28 V C -1.412 174.746 176.094 0.107 0.000 1.324 28 V CA -1.007 61.344 62.300 0.085 0.000 0.979 28 V CB 2.212 34.092 31.823 0.095 0.000 1.093 28 V HN 1.137 nan 8.190 nan 0.000 0.434 29 R N 4.808 125.347 120.500 0.065 0.000 2.514 29 R HA 0.894 5.234 4.340 0.000 0.000 0.301 29 R C -1.171 175.166 176.300 0.062 0.000 0.962 29 R CA -0.538 55.612 56.100 0.083 0.000 0.882 29 R CB 2.016 32.342 30.300 0.044 0.000 1.143 29 R HN 1.183 nan 8.270 nan 0.000 0.452 30 V N -0.550 119.419 119.914 0.093 0.000 2.540 30 V HA 0.509 4.629 4.120 0.000 0.000 0.302 30 V C -0.437 175.666 176.094 0.015 0.000 1.035 30 V CA -0.827 61.471 62.300 -0.003 0.000 0.873 30 V CB 1.959 33.697 31.823 -0.141 0.000 0.992 30 V HN 0.801 nan 8.190 nan 0.000 0.428 31 S N 4.654 120.359 115.700 0.008 0.000 2.399 31 S HA 0.493 4.963 4.470 0.000 0.000 0.301 31 S C -0.754 173.881 174.600 0.058 0.000 1.093 31 S CA -0.138 58.084 58.200 0.037 0.000 1.077 31 S CB -0.038 63.171 63.200 0.016 0.000 0.980 31 S HN 0.759 nan 8.310 nan 0.000 0.494 32 Y N 2.960 123.202 120.300 -0.096 0.000 2.323 32 Y HA 0.264 4.814 4.550 0.000 0.000 0.331 32 Y C 0.573 176.442 175.900 -0.051 0.000 1.092 32 Y CA -1.209 56.821 58.100 -0.117 0.000 1.150 32 Y CB 0.737 39.105 38.460 -0.153 0.000 1.200 32 Y HN 0.456 nan 8.280 nan 0.000 0.472 33 K N 5.132 125.286 120.400 -0.410 0.000 2.199 33 K HA 0.180 4.500 4.320 0.000 0.000 0.226 33 K C -0.917 175.511 176.600 -0.287 0.000 1.237 33 K CA -0.032 56.077 56.287 -0.297 0.000 1.170 33 K CB -0.422 31.906 32.500 -0.285 0.000 1.418 33 K HN 0.306 nan 8.250 nan 0.000 0.255 34 V N 3.597 123.450 119.914 -0.102 0.000 2.461 34 V HA 0.047 4.167 4.120 0.000 0.000 0.275 34 V C 0.343 176.430 176.094 -0.013 0.000 1.047 34 V CA -0.690 61.606 62.300 -0.006 0.000 0.955 34 V CB 0.784 32.669 31.823 0.104 0.000 0.988 34 V HN 0.546 nan 8.190 nan 0.000 0.471 35 K N 3.305 123.699 120.400 -0.011 0.000 2.276 35 K HA 0.480 4.800 4.320 0.000 0.000 0.283 35 K C -0.070 176.534 176.600 0.008 0.000 1.044 35 K CA -0.511 55.772 56.287 -0.008 0.000 0.944 35 K CB 1.697 34.190 32.500 -0.011 0.000 1.012 35 K HN 0.524 nan 8.250 nan 0.000 0.472 36 E N 2.654 122.858 120.200 0.006 0.000 4.452 36 E HA 0.152 4.502 4.350 0.000 0.000 0.538 36 E C 1.674 178.279 176.600 0.008 0.000 0.919 36 E CA 0.874 57.279 56.400 0.010 0.000 3.456 36 E CB -0.414 29.291 29.700 0.008 0.000 2.092 36 E HN 0.737 nan 8.360 nan 0.000 0.530 37 G N -0.114 108.690 108.800 0.007 0.000 2.476 37 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 37 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 37 G C 0.994 175.896 174.900 0.004 0.000 1.164 37 G CA 1.827 46.930 45.100 0.005 0.000 0.768 37 G HN 0.554 nan 8.290 nan 0.000 0.560 38 N N -1.035 117.666 118.700 0.002 0.000 2.026 38 N HA 0.004 4.744 4.740 0.000 0.000 0.239 38 N C 1.005 176.514 175.510 -0.002 0.000 1.283 38 N CA 0.127 53.178 53.050 0.000 0.000 0.816 38 N CB 0.244 38.732 38.487 0.001 0.000 1.263 38 N HN 0.551 nan 8.380 nan 0.000 0.470 39 R N 0.822 121.321 120.500 -0.002 0.000 2.571 39 R HA 0.615 4.955 4.340 0.000 0.000 0.259 39 R C -0.736 175.560 176.300 -0.008 0.000 1.226 39 R CA -0.112 55.985 56.100 -0.004 0.000 1.157 39 R CB -0.181 30.117 30.300 -0.003 0.000 1.220 39 R HN -0.163 nan 8.270 nan 0.000 0.605 40 T N 0.005 114.552 114.554 -0.012 0.000 2.863 40 T HA 0.490 4.840 4.350 0.000 0.000 0.285 40 T C -0.484 174.207 174.700 -0.015 0.000 1.009 40 T CA -0.856 61.233 62.100 -0.019 0.000 0.989 40 T CB 1.638 70.488 68.868 -0.030 0.000 1.004 40 T HN 0.379 nan 8.240 nan 0.000 0.455 41 R N 1.272 121.763 120.500 -0.015 0.000 3.080 41 R HA 0.627 4.967 4.340 0.000 0.000 0.248 41 R C -0.945 175.351 176.300 -0.007 0.000 1.324 41 R CA -0.831 55.267 56.100 -0.004 0.000 1.036 41 R CB 1.133 31.439 30.300 0.010 0.000 1.360 41 R HN 0.767 nan 8.270 nan 0.000 0.479 42 I N -0.482 120.095 120.570 0.011 0.000 2.864 42 I HA 0.311 4.481 4.170 0.000 0.000 0.328 42 I C 0.054 176.204 176.117 0.055 0.000 1.436 42 I CA -0.535 60.777 61.300 0.020 0.000 0.821 42 I CB 1.062 39.067 38.000 0.008 0.000 2.121 42 I HN 0.349 nan 8.210 nan 0.000 0.582 43 Q N 2.516 122.362 119.800 0.077 0.000 2.478 43 Q HA -0.059 4.281 4.340 0.000 0.000 0.323 43 Q C -0.646 175.434 176.000 0.133 0.000 1.087 43 Q CA 0.716 56.580 55.803 0.102 0.000 1.056 43 Q CB 0.446 29.258 28.738 0.123 0.000 1.018 43 Q HN 0.475 nan 8.270 nan 0.000 0.387 44 D N 3.812 124.278 120.400 0.109 0.000 2.382 44 D HA 0.161 4.801 4.640 0.000 0.000 0.245 44 D C -1.128 175.286 176.300 0.190 0.000 1.120 44 D CA 0.334 54.404 54.000 0.118 0.000 0.890 44 D CB 0.334 41.174 40.800 0.066 0.000 1.201 44 D HN 0.411 nan 8.370 nan 0.000 0.433 45 F N 1.751 121.720 119.950 0.033 0.000 2.496 45 F HA 0.247 4.774 4.527 0.000 0.000 0.341 45 F C -0.475 175.363 175.800 0.063 0.000 1.134 45 F CA -0.910 57.126 58.000 0.060 0.000 0.968 45 F CB 1.391 40.449 39.000 0.097 0.000 1.205 45 F HN 0.070 nan 8.300 nan 0.000 0.436 46 E N 4.371 124.399 120.200 -0.286 0.000 2.073 46 E HA 0.662 5.012 4.350 0.000 0.000 0.269 46 E C -0.447 176.011 176.600 -0.237 0.000 0.917 46 E CA -0.293 56.012 56.400 -0.158 0.000 0.757 46 E CB 0.898 30.540 29.700 -0.098 0.000 1.111 46 E HN 0.808 nan 8.360 nan 0.000 0.410 47 G N 2.633 111.388 108.800 -0.076 0.000 2.663 47 G HA2 0.510 4.470 3.960 0.000 0.000 0.299 47 G HA3 0.510 4.470 3.960 0.000 0.000 0.299 47 G C -1.237 173.704 174.900 0.069 0.000 1.372 47 G CA -0.823 44.257 45.100 -0.034 0.000 0.781 47 G HN 0.368 nan 8.290 nan 0.000 0.491 48 I N -0.122 120.484 120.570 0.059 0.000 2.676 48 I HA 0.506 4.676 4.170 0.000 0.000 0.309 48 I C 0.475 176.651 176.117 0.097 0.000 0.990 48 I CA -1.050 60.289 61.300 0.065 0.000 1.168 48 I CB 1.883 39.889 38.000 0.011 0.000 1.343 48 I HN 0.258 nan 8.210 nan 0.000 0.482 49 V N 5.451 125.426 119.914 0.102 0.000 2.461 49 V HA 0.260 4.380 4.120 0.000 0.000 0.275 49 V C 0.290 176.368 176.094 -0.026 0.000 1.047 49 V CA 0.411 62.776 62.300 0.109 0.000 0.955 49 V CB 0.787 32.691 31.823 0.135 0.000 0.988 49 V HN 0.675 nan 8.190 nan 0.000 0.471 50 I N 5.537 126.060 120.570 -0.078 0.000 3.132 50 I HA 0.387 4.557 4.170 0.000 0.000 0.255 50 I C 1.186 177.134 176.117 -0.280 0.000 1.118 50 I CA 0.633 61.790 61.300 -0.239 0.000 1.463 50 I CB -0.168 37.641 38.000 -0.318 0.000 1.356 50 I HN 0.622 nan 8.210 nan 0.000 0.463 51 R N 1.757 122.128 120.500 -0.216 0.000 2.589 51 R HA 0.664 5.004 4.340 0.000 0.000 0.293 51 R C -1.415 174.855 176.300 -0.049 0.000 0.963 51 R CA -0.416 55.582 56.100 -0.169 0.000 0.905 51 R CB 1.314 31.522 30.300 -0.153 0.000 1.144 51 R HN 0.105 nan 8.270 nan 0.000 0.459 52 I N 4.475 125.013 120.570 -0.052 0.000 2.503 52 I HA 0.274 4.444 4.170 0.000 0.000 0.282 52 I C -0.407 175.701 176.117 -0.015 0.000 1.059 52 I CA -0.569 60.712 61.300 -0.033 0.000 1.081 52 I CB 1.821 39.729 38.000 -0.153 0.000 1.210 52 I HN 0.541 nan 8.210 nan 0.000 0.450 53 R N 6.987 127.499 120.500 0.021 0.000 2.369 53 R HA 0.404 4.744 4.340 0.000 0.000 0.310 53 R C -0.494 175.823 176.300 0.027 0.000 1.141 53 R CA -0.598 55.514 56.100 0.020 0.000 1.116 53 R CB 0.487 30.798 30.300 0.019 0.000 1.135 53 R HN 0.554 nan 8.270 nan 0.000 0.529 54 R N 2.773 123.285 120.500 0.019 0.000 2.267 54 R HA 0.115 4.455 4.340 0.000 0.000 0.319 54 R C -0.231 176.092 176.300 0.039 0.000 1.067 54 R CA -0.254 55.866 56.100 0.032 0.000 0.936 54 R CB 0.667 30.979 30.300 0.021 0.000 1.006 54 R HN 0.423 nan 8.270 nan 0.000 0.452 55 N N 1.685 120.417 118.700 0.053 0.000 2.639 55 N HA 0.144 4.884 4.740 0.000 0.000 0.265 55 N C 0.164 175.724 175.510 0.083 0.000 1.689 55 N CA 0.767 53.849 53.050 0.054 0.000 0.813 55 N CB 0.854 39.364 38.487 0.039 0.000 1.353 55 N HN 0.831 nan 8.380 nan 0.000 0.510 56 G N 1.212 110.071 108.800 0.098 0.000 2.574 56 G HA2 -0.374 3.586 3.960 0.000 0.000 0.301 56 G HA3 -0.374 3.586 3.960 0.000 0.000 0.301 56 G C 0.422 175.445 174.900 0.205 0.000 1.166 56 G CA 0.376 45.556 45.100 0.133 0.000 0.971 56 G HN 0.417 nan 8.290 nan 0.000 0.542 57 F N 3.696 123.669 119.950 0.038 0.000 2.266 57 F HA 0.288 4.815 4.527 0.000 0.000 0.287 57 F C 1.955 177.814 175.800 0.098 0.000 1.255 57 F CA 0.917 58.943 58.000 0.042 0.000 1.201 57 F CB 0.088 39.083 39.000 -0.007 0.000 1.450 57 F HN 0.973 nan 8.300 nan 0.000 0.510 58 N N 0.650 118.792 118.700 -0.930 0.000 2.693 58 N HA -0.287 4.453 4.740 0.000 0.000 0.255 58 N C -0.470 174.942 175.510 -0.164 0.000 0.975 58 N CA 0.486 53.199 53.050 -0.563 0.000 0.792 58 N CB -2.074 36.197 38.487 -0.359 0.000 0.931 58 N HN 0.502 nan 8.380 nan 0.000 0.541 59 T N 0.376 114.901 114.554 -0.047 0.000 2.811 59 T HA 0.257 4.607 4.350 0.000 0.000 0.309 59 T C 0.732 175.490 174.700 0.096 0.000 1.005 59 T CA 0.086 62.214 62.100 0.046 0.000 0.955 59 T CB 0.754 69.680 68.868 0.097 0.000 0.970 59 T HN 0.423 nan 8.240 nan 0.000 0.496 60 T N 2.756 117.359 114.554 0.081 0.000 2.849 60 T HA 0.792 5.142 4.350 0.000 0.000 0.276 60 T C -0.300 174.545 174.700 0.241 0.000 0.971 60 T CA -0.838 61.348 62.100 0.143 0.000 0.949 60 T CB 0.884 69.745 68.868 -0.012 0.000 1.093 60 T HN 0.686 nan 8.240 nan 0.000 0.545 61 F N -1.447 118.512 119.950 0.015 0.000 2.654 61 F HA 0.692 5.219 4.527 0.000 0.000 0.308 61 F C -0.511 175.272 175.800 -0.027 0.000 1.108 61 F CA -1.034 56.969 58.000 0.005 0.000 0.957 61 F CB 1.384 40.438 39.000 0.089 0.000 1.309 61 F HN 0.883 nan 8.300 nan 0.000 0.446 62 T N 0.052 114.555 114.554 -0.086 0.000 2.918 62 T HA 0.822 5.172 4.350 0.000 0.000 0.286 62 T C -1.378 173.292 174.700 -0.051 0.000 1.026 62 T CA -0.799 61.162 62.100 -0.232 0.000 1.031 62 T CB 1.732 70.488 68.868 -0.186 0.000 1.046 62 T HN 0.804 nan 8.240 nan 0.000 0.479 63 V N 2.616 122.482 119.914 -0.078 0.000 2.567 63 V HA 0.560 4.680 4.120 0.000 0.000 0.298 63 V C -0.147 176.066 176.094 0.198 0.000 1.047 63 V CA -0.936 61.461 62.300 0.162 0.000 0.880 63 V CB 1.592 33.672 31.823 0.428 0.000 1.009 63 V HN 1.049 nan 8.190 nan 0.000 0.429 64 R N 4.703 125.267 120.500 0.107 0.000 2.532 64 R HA 0.804 5.144 4.340 0.000 0.000 0.295 64 R C -0.605 175.715 176.300 0.034 0.000 0.968 64 R CA -0.565 55.580 56.100 0.076 0.000 0.916 64 R CB 1.679 31.983 30.300 0.007 0.000 1.124 64 R HN 0.852 nan 8.270 nan 0.000 0.463 65 K N 0.983 121.381 120.400 -0.003 0.000 2.522 65 K HA 0.402 4.722 4.320 0.000 0.000 0.275 65 K C -1.526 175.048 176.600 -0.044 0.000 1.006 65 K CA -1.032 55.210 56.287 -0.075 0.000 0.890 65 K CB 1.832 34.191 32.500 -0.236 0.000 1.475 65 K HN 0.236 nan 8.250 nan 0.000 0.441 66 V N 1.104 120.996 119.914 -0.037 0.000 2.465 66 V HA 0.399 4.519 4.120 0.000 0.000 0.279 66 V C -0.482 175.628 176.094 0.027 0.000 1.045 66 V CA -0.430 61.870 62.300 -0.000 0.000 0.938 66 V CB 1.120 32.945 31.823 0.002 0.000 0.986 66 V HN 0.780 nan 8.190 nan 0.000 0.467 67 S N 3.962 119.708 115.700 0.077 0.000 2.496 67 S HA 0.484 4.954 4.470 0.000 0.000 0.221 67 S C -0.422 174.371 174.600 0.322 0.000 1.260 67 S CA -0.446 57.863 58.200 0.182 0.000 1.181 67 S CB -0.176 63.050 63.200 0.044 0.000 1.136 67 S HN 0.743 nan 8.310 nan 0.000 0.467 68 Y N 2.098 122.388 120.300 -0.017 0.000 3.825 68 Y HA -0.338 4.212 4.550 0.000 0.000 0.221 68 Y C 1.480 177.377 175.900 -0.006 0.000 1.195 68 Y CA 0.872 58.966 58.100 -0.009 0.000 1.699 68 Y CB -1.447 37.010 38.460 -0.005 0.000 1.531 68 Y HN 1.117 nan 8.280 nan 0.000 0.640 69 G N -2.161 106.708 108.800 0.115 0.000 2.259 69 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 69 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 69 G C -0.174 174.759 174.900 0.056 0.000 1.001 69 G CA -0.248 44.891 45.100 0.065 0.000 0.627 69 G HN 0.473 nan 8.290 nan 0.000 0.501 70 V N 1.223 121.177 119.914 0.068 0.000 2.630 70 V HA 0.788 4.908 4.120 0.000 0.000 0.305 70 V C 0.930 177.048 176.094 0.039 0.000 1.046 70 V CA -0.131 62.196 62.300 0.045 0.000 0.934 70 V CB 1.701 33.547 31.823 0.037 0.000 1.003 70 V HN 0.841 nan 8.190 nan 0.000 0.451 71 G N 2.210 111.027 108.800 0.029 0.000 2.338 71 G HA2 0.572 4.532 3.960 0.000 0.000 0.298 71 G HA3 0.572 4.532 3.960 0.000 0.000 0.298 71 G C -0.968 173.951 174.900 0.032 0.000 1.140 71 G CA -0.263 44.852 45.100 0.025 0.000 0.860 71 G HN 0.545 nan 8.290 nan 0.000 0.470 72 V N 2.553 122.495 119.914 0.046 0.000 2.656 72 V HA 0.466 4.586 4.120 0.000 0.000 0.307 72 V C -0.324 175.849 176.094 0.133 0.000 1.051 72 V CA -0.839 61.510 62.300 0.082 0.000 0.893 72 V CB 1.803 33.698 31.823 0.119 0.000 0.999 72 V HN 0.853 nan 8.190 nan 0.000 0.426 73 E N 3.696 123.938 120.200 0.070 0.000 2.244 73 E HA 0.754 5.104 4.350 0.000 0.000 0.266 73 E C -1.023 175.491 176.600 -0.142 0.000 0.914 73 E CA -1.027 55.384 56.400 0.019 0.000 0.794 73 E CB 2.862 32.543 29.700 -0.032 0.000 1.210 73 E HN 0.466 nan 8.360 nan 0.000 0.414 74 R N 1.424 121.712 120.500 -0.354 0.000 2.564 74 R HA 0.393 4.733 4.340 0.000 0.000 0.284 74 R C -1.258 174.379 176.300 -1.105 0.000 1.031 74 R CA -0.835 54.755 56.100 -0.852 0.000 0.904 74 R CB 1.425 30.872 30.300 -1.421 0.000 1.199 74 R HN 0.394 nan 8.270 nan 0.000 0.443 75 I N 3.720 123.705 120.570 -0.974 0.000 2.321 75 I HA 0.337 4.507 4.170 0.000 0.000 0.291 75 I C -0.634 174.890 176.117 -0.989 0.000 0.998 75 I CA 0.061 60.862 61.300 -0.831 0.000 1.227 75 I CB 0.713 38.456 38.000 -0.429 0.000 1.368 75 I HN 0.381 nan 8.210 nan 0.000 0.466 76 F N 6.796 126.317 119.950 -0.715 0.000 2.467 76 F HA 0.474 5.001 4.527 0.000 0.000 0.336 76 F C -2.128 173.491 175.800 -0.302 0.000 1.123 76 F CA -2.515 55.116 58.000 -0.616 0.000 0.964 76 F CB 1.527 40.023 39.000 -0.840 0.000 1.136 76 F HN 0.259 nan 8.300 nan 0.000 0.447 77 P HA 0.026 nan 4.420 nan 0.000 0.265 77 P C 0.925 178.348 177.300 0.206 0.000 1.222 77 P CA 0.307 63.459 63.100 0.086 0.000 0.767 77 P CB 0.671 32.400 31.700 0.048 0.000 0.801 78 L N 4.107 125.477 121.223 0.244 0.000 1.978 78 L HA -0.241 4.099 4.340 0.000 0.000 0.218 78 L C 1.028 177.905 176.870 0.011 0.000 1.075 78 L CA 1.900 56.863 54.840 0.205 0.000 0.767 78 L CB -0.372 41.709 42.059 0.036 0.000 0.890 78 L HN 0.536 nan 8.230 nan 0.000 0.434 79 H N -1.151 117.995 119.070 0.127 0.000 2.770 79 H HA 0.133 4.689 4.556 0.000 0.000 0.315 79 H C 0.355 175.794 175.328 0.184 0.000 1.127 79 H CA -0.169 55.985 56.048 0.177 0.000 1.155 79 H CB -0.061 29.885 29.762 0.307 0.000 1.397 79 H HN 0.099 nan 8.280 nan 0.000 0.538 80 S N 1.414 117.246 115.700 0.219 0.000 2.531 80 S HA 0.057 4.527 4.470 0.000 0.000 0.279 80 S C -1.448 173.255 174.600 0.173 0.000 1.305 80 S CA -1.361 56.961 58.200 0.204 0.000 1.058 80 S CB 0.694 64.031 63.200 0.228 0.000 0.899 80 S HN 0.216 nan 8.310 nan 0.000 0.493 81 P HA 0.088 nan 4.420 nan 0.000 0.239 81 P C 0.271 177.580 177.300 0.014 0.000 1.184 81 P CA 0.688 63.848 63.100 0.100 0.000 0.760 81 P CB 0.038 31.808 31.700 0.115 0.000 0.884 82 L N -1.446 119.764 121.223 -0.023 0.000 2.808 82 L HA 0.255 4.595 4.340 0.000 0.000 0.246 82 L C 0.661 177.418 176.870 -0.189 0.000 1.153 82 L CA -0.094 54.609 54.840 -0.228 0.000 0.956 82 L CB 0.137 41.873 42.059 -0.539 0.000 1.270 82 L HN -0.095 nan 8.230 nan 0.000 0.528 83 I N 0.837 121.419 120.570 0.020 0.000 2.224 83 I HA 0.013 4.183 4.170 0.000 0.000 0.293 83 I C 1.337 177.452 176.117 -0.004 0.000 1.155 83 I CA -0.179 61.153 61.300 0.054 0.000 1.297 83 I CB 0.919 38.959 38.000 0.067 0.000 1.487 83 I HN 0.183 nan 8.210 nan 0.000 0.564 84 Q N 5.591 125.374 119.800 -0.028 0.000 1.943 84 Q HA -0.148 4.192 4.340 0.000 0.000 0.213 84 Q C -0.148 175.836 176.000 -0.027 0.000 1.017 84 Q CA 2.061 57.846 55.803 -0.030 0.000 0.874 84 Q CB 0.226 28.945 28.738 -0.031 0.000 0.960 84 Q HN 0.516 nan 8.270 nan 0.000 0.417 85 K N 0.162 120.543 120.400 -0.032 0.000 2.601 85 K HA 0.334 4.654 4.320 0.000 0.000 0.249 85 K C -1.359 175.204 176.600 -0.063 0.000 0.966 85 K CA -0.440 55.820 56.287 -0.045 0.000 0.827 85 K CB 1.918 34.398 32.500 -0.034 0.000 1.178 85 K HN 0.281 nan 8.250 nan 0.000 0.437 86 I N 3.285 123.793 120.570 -0.104 0.000 2.301 86 I HA 0.229 4.399 4.170 0.000 0.000 0.292 86 I C -1.209 174.816 176.117 -0.154 0.000 1.046 86 I CA 0.057 61.267 61.300 -0.150 0.000 1.282 86 I CB 0.415 38.254 38.000 -0.268 0.000 1.409 86 I HN 0.617 nan 8.210 nan 0.000 0.484 87 D N 7.476 127.817 120.400 -0.098 0.000 2.256 87 D HA 0.330 4.970 4.640 0.000 0.000 0.240 87 D C -0.048 176.214 176.300 -0.064 0.000 1.062 87 D CA -0.218 53.737 54.000 -0.075 0.000 0.832 87 D CB 2.252 43.029 40.800 -0.039 0.000 1.135 87 D HN 0.471 nan 8.370 nan 0.000 0.484 88 I N 2.680 123.211 120.570 -0.064 0.000 2.519 88 I HA 0.162 4.332 4.170 0.000 0.000 0.287 88 I C 0.438 176.549 176.117 -0.009 0.000 1.047 88 I CA 0.234 61.515 61.300 -0.031 0.000 1.381 88 I CB 1.493 39.478 38.000 -0.025 0.000 1.417 88 I HN 0.241 nan 8.210 nan 0.000 0.540 89 V N 5.485 125.403 119.914 0.007 0.000 3.371 89 V HA 0.425 4.545 4.120 0.000 0.000 0.246 89 V C -0.357 175.745 176.094 0.012 0.000 1.303 89 V CA 0.723 63.028 62.300 0.008 0.000 1.156 89 V CB 0.131 31.959 31.823 0.009 0.000 0.929 89 V HN 0.890 nan 8.190 nan 0.000 0.459 90 Q N 0.925 120.737 119.800 0.020 0.000 2.430 90 Q HA 0.435 4.775 4.340 0.000 0.000 0.253 90 Q C -1.206 174.812 176.000 0.030 0.000 0.945 90 Q CA -0.301 55.515 55.803 0.021 0.000 0.964 90 Q CB 1.516 30.264 28.738 0.017 0.000 1.460 90 Q HN 0.505 nan 8.270 nan 0.000 0.428 91 R N 1.410 121.926 120.500 0.028 0.000 2.598 91 R HA 0.930 5.270 4.340 0.000 0.000 0.279 91 R C -0.155 176.161 176.300 0.027 0.000 0.984 91 R CA -0.454 55.666 56.100 0.032 0.000 0.999 91 R CB 1.959 32.278 30.300 0.033 0.000 1.114 91 R HN 0.750 nan 8.270 nan 0.000 0.493 92 G N 0.634 109.451 108.800 0.027 0.000 2.766 92 G HA2 0.379 4.339 3.960 0.000 0.000 0.288 92 G HA3 0.379 4.339 3.960 0.000 0.000 0.288 92 G C -1.493 173.423 174.900 0.027 0.000 1.408 92 G CA -0.846 44.270 45.100 0.026 0.000 0.852 92 G HN 0.337 nan 8.290 nan 0.000 0.487 93 R N -0.149 120.370 120.500 0.031 0.000 2.442 93 R HA 0.567 4.907 4.340 0.000 0.000 0.291 93 R C 0.944 177.271 176.300 0.044 0.000 1.069 93 R CA 0.955 57.075 56.100 0.033 0.000 1.022 93 R CB 0.923 31.243 30.300 0.033 0.000 0.976 93 R HN 0.610 nan 8.270 nan 0.000 0.443 94 A N 3.559 126.402 122.820 0.038 0.000 2.070 94 A HA 0.202 4.522 4.320 0.000 0.000 0.221 94 A C 0.572 178.198 177.584 0.070 0.000 1.603 94 A CA 0.727 52.792 52.037 0.046 0.000 0.639 94 A CB -0.192 18.821 19.000 0.021 0.000 1.235 94 A HN 0.724 nan 8.150 nan 0.000 0.518 95 R N -1.819 118.709 120.500 0.047 0.000 3.875 95 R HA -0.151 4.189 4.340 0.000 0.000 0.321 95 R C -0.067 176.272 176.300 0.065 0.000 1.196 95 R CA 1.481 57.608 56.100 0.044 0.000 0.868 95 R CB -1.739 28.582 30.300 0.034 0.000 1.333 95 R HN 0.772 nan 8.270 nan 0.000 0.522 96 R N -2.875 117.671 120.500 0.076 0.000 2.741 96 R HA 0.715 5.055 4.340 0.000 0.000 0.276 96 R C -0.418 175.915 176.300 0.054 0.000 1.028 96 R CA 0.097 56.257 56.100 0.100 0.000 0.865 96 R CB 0.310 30.744 30.300 0.222 0.000 1.268 96 R HN 0.003 nan 8.270 nan 0.000 0.475 97 A N 0.974 123.824 122.820 0.050 0.000 2.164 97 A HA 0.415 4.735 4.320 0.000 0.000 0.218 97 A C -0.547 177.022 177.584 -0.025 0.000 2.050 97 A CA 0.196 52.238 52.037 0.008 0.000 0.910 97 A CB -0.131 18.880 19.000 0.018 0.000 1.391 97 A HN 0.335 nan 8.150 nan 0.000 0.614 98 K N 1.695 122.100 120.400 0.009 0.000 2.250 98 K HA 0.419 4.739 4.320 0.000 0.000 0.285 98 K C -0.970 175.599 176.600 -0.051 0.000 1.097 98 K CA -0.011 56.238 56.287 -0.063 0.000 0.913 98 K CB 0.451 33.051 32.500 0.166 0.000 1.179 98 K HN 0.387 nan 8.250 nan 0.000 0.462 99 L N 0.955 122.025 121.223 -0.255 0.000 2.923 99 L HA 0.330 4.670 4.340 0.000 0.000 0.231 99 L C -0.037 176.510 176.870 -0.538 0.000 1.300 99 L CA -0.207 54.431 54.840 -0.337 0.000 1.184 99 L CB -0.780 40.996 42.059 -0.471 0.000 1.511 99 L HN 0.429 nan 8.230 nan 0.000 0.448 100 Y N 0.072 120.265 120.300 -0.179 0.000 2.483 100 Y HA -0.173 4.377 4.550 0.000 0.000 0.291 100 Y C 2.116 177.934 175.900 -0.138 0.000 1.143 100 Y CA 1.274 59.290 58.100 -0.139 0.000 1.289 100 Y CB -0.787 37.649 38.460 -0.040 0.000 0.983 100 Y HN 0.586 nan 8.280 nan 0.000 0.556 101 F N 0.262 120.296 119.950 0.141 0.000 2.373 101 F HA -0.201 4.326 4.527 -0.000 0.000 0.300 101 F C 1.893 177.726 175.800 0.055 0.000 1.080 101 F CA 0.831 58.881 58.000 0.083 0.000 1.417 101 F CB -1.284 37.751 39.000 0.058 0.000 1.070 101 F HN 0.157 nan 8.300 nan 0.000 0.546 102 I N 0.039 120.383 120.570 -0.375 0.000 2.493 102 I HA -0.139 4.031 4.170 0.000 0.000 0.254 102 I C 2.378 178.484 176.117 -0.017 0.000 1.160 102 I CA 0.933 62.133 61.300 -0.168 0.000 1.445 102 I CB -0.543 37.273 38.000 -0.307 0.000 1.086 102 I HN 0.036 nan 8.210 nan 0.000 0.433 103 R N 1.611 122.107 120.500 -0.007 0.000 2.096 103 R HA -0.166 4.174 4.340 0.000 0.000 0.240 103 R C 2.174 178.507 176.300 0.056 0.000 1.139 103 R CA 2.066 58.186 56.100 0.033 0.000 0.952 103 R CB -0.864 29.473 30.300 0.061 0.000 0.854 103 R HN 0.511 nan 8.270 nan 0.000 0.436 104 N N 0.915 119.669 118.700 0.089 0.000 2.000 104 N HA -0.156 4.584 4.740 0.000 0.000 0.198 104 N C 0.623 176.179 175.510 0.077 0.000 1.057 104 N CA 1.287 54.391 53.050 0.090 0.000 0.858 104 N CB -0.212 38.349 38.487 0.122 0.000 1.057 104 N HN 0.152 nan 8.380 nan 0.000 0.423 105 L N 1.569 122.853 121.223 0.102 0.000 2.504 105 L HA 0.244 4.584 4.340 0.000 0.000 0.249 105 L C -0.151 176.762 176.870 0.072 0.000 1.120 105 L CA -0.418 54.470 54.840 0.081 0.000 0.997 105 L CB 0.665 42.778 42.059 0.089 0.000 1.349 105 L HN 0.029 nan 8.230 nan 0.000 0.439 106 S N -0.798 114.930 115.700 0.047 0.000 3.869 106 S HA 0.416 4.886 4.470 0.000 0.000 0.241 106 S C -0.376 174.240 174.600 0.026 0.000 1.363 106 S CA -0.775 57.444 58.200 0.030 0.000 0.894 106 S CB -0.315 62.895 63.200 0.017 0.000 1.519 106 S HN 0.611 nan 8.310 nan 0.000 0.470 107 D N 1.374 121.793 120.400 0.031 0.000 3.076 107 D HA 0.340 4.980 4.640 0.000 0.000 0.301 107 D C 0.698 177.012 176.300 0.023 0.000 1.260 107 D CA -1.079 52.935 54.000 0.023 0.000 1.027 107 D CB 0.036 40.850 40.800 0.024 0.000 1.370 107 D HN 0.201 nan 8.370 nan 0.000 0.602 108 R N -0.147 120.364 120.500 0.019 0.000 2.357 108 R HA 0.168 4.508 4.340 0.000 0.000 0.202 108 R C 1.080 177.394 176.300 0.024 0.000 1.047 108 R CA 1.042 57.153 56.100 0.018 0.000 1.034 108 R CB -0.694 29.613 30.300 0.012 0.000 0.875 108 R HN 0.445 nan 8.270 nan 0.000 0.473 109 E N 0.121 120.340 120.200 0.031 0.000 2.250 109 E HA 0.007 4.357 4.350 0.000 0.000 0.192 109 E C 1.219 177.854 176.600 0.058 0.000 0.986 109 E CA 0.198 56.621 56.400 0.039 0.000 0.849 109 E CB 0.024 29.747 29.700 0.038 0.000 0.797 109 E HN 0.196 nan 8.360 nan 0.000 0.482 110 I N 1.773 122.382 120.570 0.064 0.000 2.700 110 I HA -0.210 3.960 4.170 0.000 0.000 0.261 110 I C 1.808 177.965 176.117 0.066 0.000 1.219 110 I CA 1.183 62.533 61.300 0.084 0.000 1.463 110 I CB -0.101 37.934 38.000 0.060 0.000 1.092 110 I HN -0.013 nan 8.210 nan 0.000 0.452 111 R N 0.168 120.695 120.500 0.046 0.000 2.100 111 R HA -0.016 4.324 4.340 0.000 0.000 0.220 111 R C 1.981 178.303 176.300 0.038 0.000 1.091 111 R CA 1.115 57.236 56.100 0.035 0.000 0.986 111 R CB -0.470 29.844 30.300 0.023 0.000 0.888 111 R HN 0.342 nan 8.270 nan 0.000 0.444 112 R N 0.920 121.442 120.500 0.037 0.000 2.275 112 R HA 0.095 4.435 4.340 0.000 0.000 0.199 112 R C 1.691 178.014 176.300 0.039 0.000 0.989 112 R CA 0.922 57.040 56.100 0.031 0.000 1.016 112 R CB -0.054 30.259 30.300 0.022 0.000 0.918 112 R HN -0.018 nan 8.270 nan 0.000 0.473 113 K N 0.709 121.146 120.400 0.062 0.000 2.128 113 K HA 0.218 4.538 4.320 0.000 0.000 0.202 113 K C 0.125 176.788 176.600 0.106 0.000 1.050 113 K CA 0.650 56.987 56.287 0.083 0.000 0.966 113 K CB 0.307 32.891 32.500 0.140 0.000 0.759 113 K HN 0.176 nan 8.250 nan 0.000 0.454 114 L N 3.452 124.738 121.223 0.105 0.000 2.315 114 L HA 0.250 4.590 4.340 0.000 0.000 0.278 114 L C 0.235 177.137 176.870 0.053 0.000 1.088 114 L CA -0.820 54.071 54.840 0.085 0.000 0.899 114 L CB 0.578 42.678 42.059 0.069 0.000 1.277 114 L HN 0.160 nan 8.230 nan 0.000 0.431 115 R N 2.149 122.676 120.500 0.046 0.000 3.357 115 R HA 0.368 4.708 4.340 0.000 0.000 0.218 115 R C 0.191 176.507 176.300 0.027 0.000 1.015 115 R CA -0.217 55.901 56.100 0.031 0.000 1.122 115 R CB 0.056 30.372 30.300 0.026 0.000 0.804 115 R HN 0.503 nan 8.270 nan 0.000 0.466 116 A N 1.139 123.972 122.820 0.021 0.000 2.323 116 A HA 0.169 4.489 4.320 0.000 0.000 0.305 116 A C -0.871 176.724 177.584 0.017 0.000 1.275 116 A CA -0.627 51.421 52.037 0.019 0.000 0.804 116 A CB 0.531 19.540 19.000 0.016 0.000 1.152 116 A HN 0.500 nan 8.150 nan 0.000 0.487 117 D N 2.337 122.748 120.400 0.019 0.000 2.482 117 D HA 0.077 4.717 4.640 0.000 0.000 0.244 117 D C 1.421 177.730 176.300 0.014 0.000 1.242 117 D CA 0.271 54.281 54.000 0.017 0.000 1.097 117 D CB 0.112 40.923 40.800 0.018 0.000 1.109 117 D HN 0.541 nan 8.370 nan 0.000 0.510 118 R N 2.267 122.775 120.500 0.012 0.000 2.159 118 R HA -0.163 4.177 4.340 0.000 0.000 0.237 118 R C 1.975 178.281 176.300 0.010 0.000 1.131 118 R CA 0.821 56.928 56.100 0.011 0.000 0.982 118 R CB -0.016 30.289 30.300 0.009 0.000 0.868 118 R HN 0.362 nan 8.270 nan 0.000 0.453 119 K N 1.530 121.936 120.400 0.010 0.000 1.987 119 K HA -0.202 4.118 4.320 0.000 0.000 0.216 119 K C 2.052 178.658 176.600 0.010 0.000 1.051 119 K CA 1.626 57.919 56.287 0.010 0.000 0.942 119 K CB -0.021 32.484 32.500 0.010 0.000 0.722 119 K HN 0.105 nan 8.250 nan 0.000 0.444 120 R N 0.289 120.796 120.500 0.012 0.000 2.115 120 R HA 0.005 4.345 4.340 0.000 0.000 0.226 120 R C 2.476 178.784 176.300 0.014 0.000 1.100 120 R CA 1.183 57.292 56.100 0.014 0.000 0.980 120 R CB -0.275 30.035 30.300 0.018 0.000 0.875 120 R HN 0.322 nan 8.270 nan 0.000 0.445 121 I N 1.179 121.757 120.570 0.013 0.000 2.118 121 I HA -0.335 3.836 4.170 0.000 0.000 0.241 121 I C 1.557 177.679 176.117 0.009 0.000 1.070 121 I CA 1.508 62.815 61.300 0.012 0.000 1.327 121 I CB -0.339 37.668 38.000 0.011 0.000 1.034 121 I HN 0.140 nan 8.210 nan 0.000 0.405 122 D N 0.952 121.358 120.400 0.009 0.000 2.078 122 D HA -0.168 4.472 4.640 0.000 0.000 0.193 122 D C 2.182 178.486 176.300 0.007 0.000 0.990 122 D CA 1.278 55.282 54.000 0.007 0.000 0.827 122 D CB -0.253 40.551 40.800 0.007 0.000 0.975 122 D HN 0.228 nan 8.370 nan 0.000 0.451 123 K N 0.343 120.748 120.400 0.008 0.000 2.113 123 K HA -0.168 4.152 4.320 0.000 0.000 0.208 123 K C 1.537 178.141 176.600 0.008 0.000 1.047 123 K CA 1.405 57.697 56.287 0.008 0.000 0.928 123 K CB -0.098 32.408 32.500 0.010 0.000 0.716 123 K HN 0.167 nan 8.250 nan 0.000 0.446 124 D N 0.177 120.582 120.400 0.009 0.000 2.083 124 D HA -0.104 4.536 4.640 0.000 0.000 0.199 124 D C 1.983 178.286 176.300 0.005 0.000 0.980 124 D CA 0.996 55.000 54.000 0.007 0.000 0.851 124 D CB -0.183 40.623 40.800 0.009 0.000 0.997 124 D HN -0.003 nan 8.370 nan 0.000 0.449 125 R N 0.952 121.455 120.500 0.005 0.000 2.117 125 R HA -0.065 4.275 4.340 0.000 0.000 0.243 125 R C 2.052 178.354 176.300 0.003 0.000 1.143 125 R CA 1.189 57.291 56.100 0.003 0.000 0.968 125 R CB -1.230 29.072 30.300 0.004 0.000 0.863 125 R HN 0.225 nan 8.270 nan 0.000 0.444 126 A N 1.314 124.136 122.820 0.004 0.000 1.832 126 A HA -0.003 4.317 4.320 0.000 0.000 0.214 126 A C 2.438 180.023 177.584 0.003 0.000 1.200 126 A CA 1.894 53.933 52.037 0.003 0.000 0.610 126 A CB -1.000 18.002 19.000 0.004 0.000 0.842 126 A HN 0.325 nan 8.150 nan 0.000 0.444 127 A N -0.418 122.404 122.820 0.004 0.000 1.986 127 A HA -0.224 4.096 4.320 0.000 0.000 0.220 127 A C 1.897 179.483 177.584 0.002 0.000 1.171 127 A CA 1.918 53.957 52.037 0.003 0.000 0.640 127 A CB -0.599 18.404 19.000 0.005 0.000 0.811 127 A HN 0.695 nan 8.150 nan 0.000 0.451 128 E N -0.573 119.628 120.200 0.001 0.000 2.001 128 E HA -0.174 4.176 4.350 0.000 0.000 0.195 128 E C 2.208 178.808 176.600 -0.000 0.000 1.002 128 E CA 1.298 57.698 56.400 -0.000 0.000 0.819 128 E CB -0.206 29.493 29.700 -0.001 0.000 0.769 128 E HN 0.574 nan 8.360 nan 0.000 0.454 129 R N 0.240 120.740 120.500 0.000 0.000 2.280 129 R HA 0.040 4.380 4.340 0.000 0.000 0.207 129 R C 1.961 178.262 176.300 0.001 0.000 1.043 129 R CA 0.613 56.713 56.100 0.000 0.000 1.006 129 R CB 0.018 30.318 30.300 0.000 0.000 0.885 129 R HN 0.105 nan 8.270 nan 0.000 0.467 130 A N 1.145 123.965 122.820 0.001 0.000 1.887 130 A HA 0.137 4.457 4.320 0.000 0.000 0.212 130 A C 2.231 179.815 177.584 0.001 0.000 1.198 130 A CA 0.964 53.002 52.037 0.001 0.000 0.628 130 A CB -0.281 18.720 19.000 0.002 0.000 0.847 130 A HN 0.296 nan 8.150 nan 0.000 0.449 131 A N -0.350 122.470 122.820 0.001 0.000 2.119 131 A HA 0.017 4.337 4.320 0.000 0.000 0.216 131 A C 1.977 179.562 177.584 0.000 0.000 1.152 131 A CA 1.315 53.352 52.037 0.001 0.000 0.708 131 A CB -0.296 18.704 19.000 0.001 0.000 0.805 131 A HN 0.493 nan 8.150 nan 0.000 0.460 132 K N 0.068 120.468 120.400 -0.000 0.000 2.026 132 K HA -0.152 4.168 4.320 0.000 0.000 0.208 132 K C 1.755 178.355 176.600 -0.001 0.000 1.048 132 K CA 1.677 57.963 56.287 -0.001 0.000 0.929 132 K CB -0.177 32.322 32.500 -0.001 0.000 0.713 132 K HN 0.622 nan 8.250 nan 0.000 0.439 133 E N 0.516 120.716 120.200 -0.000 0.000 2.204 133 E HA -0.171 4.179 4.350 0.000 0.000 0.195 133 E C 1.806 178.406 176.600 0.000 0.000 0.990 133 E CA 0.726 57.126 56.400 -0.000 0.000 0.821 133 E CB 0.094 29.794 29.700 0.000 0.000 0.750 133 E HN 0.265 nan 8.360 nan 0.000 0.477 134 E N 0.508 120.708 120.200 0.000 0.000 2.072 134 E HA -0.095 4.255 4.350 0.000 0.000 0.190 134 E C 2.301 178.901 176.600 0.000 0.000 0.982 134 E CA 0.684 57.084 56.400 0.000 0.000 0.803 134 E CB -0.115 29.586 29.700 0.001 0.000 0.755 134 E HN 0.144 nan 8.360 nan 0.000 0.453 135 V N 1.769 121.683 119.914 -0.000 0.000 2.809 135 V HA -0.209 3.911 4.120 0.000 0.000 0.256 135 V C 2.215 178.308 176.094 -0.001 0.000 1.080 135 V CA 1.305 63.605 62.300 -0.000 0.000 1.102 135 V CB -0.490 31.333 31.823 -0.001 0.000 0.705 135 V HN 0.207 nan 8.190 nan 0.000 0.475 136 Q N -0.020 119.780 119.800 -0.001 0.000 1.946 136 Q HA -0.064 4.276 4.340 0.000 0.000 0.199 136 Q C 1.014 177.014 176.000 -0.001 0.000 0.979 136 Q CA 0.995 56.798 55.803 -0.001 0.000 0.834 136 Q CB -0.024 28.713 28.738 -0.001 0.000 0.899 136 Q HN 0.418 nan 8.270 nan 0.000 0.431 137 K N 0.000 120.400 120.400 -0.000 0.000 2.780 137 K HA 0.000 4.320 4.320 0.000 0.000 0.191 137 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 137 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543