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 1b6z_1_B DATA FIRST_RESID 7 DATA SEQUENCE LRRRARLSRL VSFSASHRLH SPSLSAEENL KVFGKCNNPN GHGHNYKVVV DATA SEQUENCE TIHGEIDPVT GMVMNLTDLK EYMEEAIMKP LDHKNLDLDV PYFADVVSTT DATA SEQUENCE ENVAVYIWEN LQRLLPVGAL YKVKVYETDN NIVVYKGE 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.861 176.870 -0.014 0.000 1.165 7 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 7 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 8 R N 0.356 120.845 120.500 -0.018 0.000 2.744 8 R HA 0.760 5.100 4.340 -0.000 0.000 0.279 8 R C -0.776 175.512 176.300 -0.021 0.000 0.977 8 R CA -1.036 55.054 56.100 -0.018 0.000 0.906 8 R CB 2.489 32.778 30.300 -0.018 0.000 1.197 8 R HN 0.811 nan 8.270 nan 0.000 0.463 9 R N 1.460 121.949 120.500 -0.018 0.000 2.643 9 R HA 0.169 4.508 4.340 -0.000 0.000 0.270 9 R C -0.001 176.283 176.300 -0.026 0.000 1.061 9 R CA 0.181 56.269 56.100 -0.020 0.000 1.107 9 R CB 0.595 30.887 30.300 -0.014 0.000 0.999 9 R HN 0.279 nan 8.270 nan 0.000 0.460 10 R N 0.843 121.323 120.500 -0.033 0.000 2.514 10 R HA 0.622 4.962 4.340 -0.000 0.000 0.301 10 R C -0.854 175.426 176.300 -0.034 0.000 0.962 10 R CA -0.550 55.523 56.100 -0.045 0.000 0.882 10 R CB 2.131 32.390 30.300 -0.069 0.000 1.143 10 R HN 0.649 nan 8.270 nan 0.000 0.452 11 A N 2.528 125.334 122.820 -0.024 0.000 2.530 11 A HA 0.683 5.003 4.320 -0.000 0.000 0.288 11 A C -1.035 176.551 177.584 0.004 0.000 1.172 11 A CA -0.916 51.112 52.037 -0.014 0.000 0.733 11 A CB 1.568 20.566 19.000 -0.005 0.000 1.320 11 A HN 0.653 nan 8.150 nan 0.000 0.419 12 R N -0.365 120.130 120.500 -0.007 0.000 2.445 12 R HA 0.580 4.920 4.340 -0.000 0.000 0.308 12 R C -1.652 174.664 176.300 0.027 0.000 0.961 12 R CA -0.589 55.511 56.100 -0.000 0.000 0.862 12 R CB 1.822 32.086 30.300 -0.060 0.000 1.144 12 R HN 0.507 nan 8.270 nan 0.000 0.447 13 L N 1.543 122.794 121.223 0.047 0.000 2.325 13 L HA 0.481 4.821 4.340 -0.000 0.000 0.281 13 L C -1.033 175.874 176.870 0.062 0.000 1.004 13 L CA 0.073 54.943 54.840 0.049 0.000 0.823 13 L CB 2.046 44.134 42.059 0.049 0.000 1.236 13 L HN 0.511 nan 8.230 nan 0.000 0.415 14 S N 3.860 119.598 115.700 0.063 0.000 2.532 14 S HA 0.847 5.316 4.470 -0.000 0.000 0.301 14 S C -0.975 173.667 174.600 0.069 0.000 1.083 14 S CA -0.717 57.528 58.200 0.075 0.000 1.025 14 S CB 1.919 65.172 63.200 0.087 0.000 1.056 14 S HN 0.624 nan 8.310 nan 0.000 0.494 15 R N 1.684 122.229 120.500 0.075 0.000 2.574 15 R HA 0.603 4.943 4.340 -0.000 0.000 0.288 15 R C -1.752 174.598 176.300 0.082 0.000 1.004 15 R CA -0.535 55.608 56.100 0.071 0.000 0.895 15 R CB 0.872 31.213 30.300 0.068 0.000 1.191 15 R HN 0.693 nan 8.270 nan 0.000 0.444 16 L N 4.672 125.940 121.223 0.073 0.000 2.322 16 L HA 0.792 5.132 4.340 -0.000 0.000 0.279 16 L C -1.175 175.743 176.870 0.080 0.000 1.036 16 L CA -0.895 53.992 54.840 0.079 0.000 0.807 16 L CB 1.642 43.731 42.059 0.049 0.000 1.226 16 L HN 0.572 nan 8.230 nan 0.000 0.433 17 V N 3.175 123.153 119.914 0.106 0.000 3.087 17 V HA 0.658 4.777 4.120 -0.000 0.000 0.306 17 V C -0.797 175.386 176.094 0.147 0.000 1.187 17 V CA -0.221 62.152 62.300 0.122 0.000 0.999 17 V CB 2.925 34.832 31.823 0.140 0.000 1.049 17 V HN 0.966 nan 8.190 nan 0.000 0.431 18 S N 4.129 119.912 115.700 0.138 0.000 2.568 18 S HA 0.937 5.407 4.470 -0.000 0.000 0.293 18 S C -1.001 173.713 174.600 0.191 0.000 1.089 18 S CA -0.649 57.613 58.200 0.103 0.000 0.945 18 S CB 1.983 65.187 63.200 0.006 0.000 1.077 18 S HN 1.265 nan 8.310 nan 0.000 0.485 19 F N -1.435 118.561 119.950 0.077 0.000 2.613 19 F HA 0.854 5.381 4.527 -0.000 0.000 0.310 19 F C -0.882 174.938 175.800 0.034 0.000 1.085 19 F CA -0.953 57.067 58.000 0.034 0.000 0.945 19 F CB 1.277 40.288 39.000 0.020 0.000 1.298 19 F HN 0.488 nan 8.300 nan 0.000 0.455 20 S N 1.603 117.299 115.700 -0.005 0.000 2.451 20 S HA 0.924 5.394 4.470 -0.000 0.000 0.301 20 S C -0.577 174.035 174.600 0.020 0.000 1.116 20 S CA -0.291 57.837 58.200 -0.120 0.000 1.093 20 S CB 1.243 64.232 63.200 -0.351 0.000 1.017 20 S HN 1.098 nan 8.310 nan 0.000 0.482 21 A N 2.164 125.055 122.820 0.118 0.000 2.612 21 A HA 0.825 5.145 4.320 -0.000 0.000 0.293 21 A C -0.507 177.135 177.584 0.097 0.000 1.075 21 A CA -0.847 51.278 52.037 0.146 0.000 0.680 21 A CB 1.219 20.374 19.000 0.258 0.000 1.279 21 A HN 0.848 nan 8.150 nan 0.000 0.411 22 S N 0.007 115.730 115.700 0.038 0.000 2.648 22 S HA 0.972 5.442 4.470 -0.000 0.000 0.305 22 S C -0.385 174.243 174.600 0.048 0.000 1.094 22 S CA 0.098 58.294 58.200 -0.007 0.000 0.983 22 S CB 1.233 64.412 63.200 -0.035 0.000 1.101 22 S HN 2.040 nan 8.310 nan 0.000 0.514 23 H N -0.917 117.998 119.070 -0.258 0.000 2.863 23 H HA 0.696 5.252 4.556 -0.000 0.000 0.274 23 H C -1.259 173.899 175.328 -0.284 0.000 1.457 23 H CA -1.311 54.598 56.048 -0.232 0.000 1.151 23 H CB 1.140 30.783 29.762 -0.199 0.000 1.844 23 H HN 0.841 nan 8.280 nan 0.000 0.562 24 R N 1.466 121.676 120.500 -0.483 0.000 2.548 24 R HA 0.371 4.711 4.340 -0.000 0.000 0.280 24 R C -1.685 174.354 176.300 -0.435 0.000 1.061 24 R CA -0.830 55.014 56.100 -0.426 0.000 0.915 24 R CB 1.877 32.060 30.300 -0.195 0.000 1.210 24 R HN 0.664 nan 8.270 nan 0.000 0.442 25 L N 5.213 126.164 121.223 -0.452 0.000 2.283 25 L HA 0.386 4.726 4.340 -0.000 0.000 0.287 25 L C -0.275 176.165 176.870 -0.716 0.000 1.073 25 L CA -0.088 54.349 54.840 -0.672 0.000 0.822 25 L CB 0.537 42.147 42.059 -0.748 0.000 1.186 25 L HN 0.551 nan 8.230 nan 0.000 0.436 26 H N 2.389 121.063 119.070 -0.659 0.000 3.154 26 H HA 0.115 4.670 4.556 -0.000 0.000 0.330 26 H C -1.538 173.751 175.328 -0.066 0.000 1.033 26 H CA -0.308 55.580 56.048 -0.267 0.000 1.393 26 H CB 2.217 31.909 29.762 -0.117 0.000 1.951 26 H HN 0.476 nan 8.280 nan 0.000 0.466 27 S N 5.301 120.854 115.700 -0.245 0.000 2.457 27 S HA 0.282 4.751 4.470 -0.000 0.000 0.289 27 S C -1.803 172.629 174.600 -0.280 0.000 1.163 27 S CA -1.405 56.719 58.200 -0.126 0.000 1.078 27 S CB 1.447 64.691 63.200 0.074 0.000 0.987 27 S HN 0.548 nan 8.310 nan 0.000 0.482 28 P HA -0.049 nan 4.420 nan 0.000 0.216 28 P C 1.161 178.432 177.300 -0.049 0.000 1.153 28 P CA 0.972 64.042 63.100 -0.049 0.000 0.848 28 P CB 0.024 31.728 31.700 0.006 0.000 0.787 29 S N -0.938 114.740 115.700 -0.037 0.000 2.571 29 S HA -0.039 4.431 4.470 -0.000 0.000 0.245 29 S C 0.808 175.391 174.600 -0.028 0.000 0.976 29 S CA 0.765 58.952 58.200 -0.023 0.000 0.954 29 S CB -0.805 62.388 63.200 -0.012 0.000 0.756 29 S HN 0.079 nan 8.310 nan 0.000 0.535 30 L N 0.962 122.153 121.223 -0.054 0.000 2.323 30 L HA 0.442 4.781 4.340 -0.000 0.000 0.265 30 L C 0.366 177.218 176.870 -0.031 0.000 1.012 30 L CA -0.840 53.975 54.840 -0.043 0.000 0.820 30 L CB 1.788 43.822 42.059 -0.042 0.000 1.334 30 L HN 0.040 nan 8.230 nan 0.000 0.427 31 S N 0.433 116.131 115.700 -0.003 0.000 2.601 31 S HA 0.341 4.811 4.470 -0.000 0.000 0.271 31 S C 1.130 175.764 174.600 0.057 0.000 1.305 31 S CA -0.093 58.123 58.200 0.026 0.000 1.022 31 S CB 1.641 64.853 63.200 0.019 0.000 0.940 31 S HN 0.754 nan 8.310 nan 0.000 0.525 32 A N 2.177 125.056 122.820 0.098 0.000 1.940 32 A HA -0.242 4.078 4.320 -0.000 0.000 0.221 32 A C 2.245 179.891 177.584 0.104 0.000 1.190 32 A CA 2.039 54.161 52.037 0.141 0.000 0.647 32 A CB -0.981 18.083 19.000 0.108 0.000 0.821 32 A HN 0.988 nan 8.150 nan 0.000 0.457 33 E N -0.068 120.169 120.200 0.060 0.000 2.158 33 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 33 E C 1.641 178.255 176.600 0.025 0.000 0.982 33 E CA 1.158 57.583 56.400 0.040 0.000 0.823 33 E CB -0.595 29.119 29.700 0.024 0.000 0.766 33 E HN 0.798 nan 8.360 nan 0.000 0.468 34 E N 1.055 121.263 120.200 0.013 0.000 2.047 34 E HA -0.109 4.240 4.350 -0.000 0.000 0.191 34 E C 2.084 178.666 176.600 -0.030 0.000 0.987 34 E CA 0.617 57.005 56.400 -0.021 0.000 0.799 34 E CB -0.086 29.596 29.700 -0.030 0.000 0.752 34 E HN 0.247 nan 8.360 nan 0.000 0.449 35 N N 1.120 119.843 118.700 0.039 0.000 2.061 35 N HA -0.186 4.554 4.740 -0.000 0.000 0.193 35 N C 1.979 177.596 175.510 0.179 0.000 1.030 35 N CA 0.865 54.010 53.050 0.159 0.000 0.856 35 N CB -0.243 38.402 38.487 0.263 0.000 1.023 35 N HN 0.176 nan 8.380 nan 0.000 0.424 36 L N 1.484 122.782 121.223 0.126 0.000 2.046 36 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 36 L C 2.541 179.433 176.870 0.037 0.000 1.077 36 L CA 1.363 56.261 54.840 0.097 0.000 0.747 36 L CB -0.215 41.884 42.059 0.067 0.000 0.896 36 L HN 0.155 nan 8.230 nan 0.000 0.432 37 K N -0.723 119.671 120.400 -0.010 0.000 2.057 37 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 37 K C 1.853 178.393 176.600 -0.100 0.000 1.049 37 K CA 1.680 57.941 56.287 -0.044 0.000 0.931 37 K CB 0.056 32.526 32.500 -0.050 0.000 0.714 37 K HN 0.201 nan 8.250 nan 0.000 0.440 38 V N 0.567 120.356 119.914 -0.208 0.000 2.270 38 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 38 V C 1.928 177.780 176.094 -0.403 0.000 1.043 38 V CA 1.706 63.749 62.300 -0.428 0.000 1.014 38 V CB -0.492 30.835 31.823 -0.826 0.000 0.645 38 V HN 0.228 nan 8.190 nan 0.000 0.447 39 F N 0.290 120.253 119.950 0.021 0.000 2.754 39 F HA 0.480 5.006 4.527 -0.000 0.000 0.297 39 F C 1.831 177.639 175.800 0.013 0.000 1.122 39 F CA 0.333 58.349 58.000 0.027 0.000 1.400 39 F CB -1.011 38.016 39.000 0.044 0.000 1.117 39 F HN 0.280 nan 8.300 nan 0.000 0.587 40 G N 1.893 110.778 108.800 0.141 0.000 2.622 40 G HA2 -0.449 3.511 3.960 -0.000 0.000 0.307 40 G HA3 -0.449 3.511 3.960 -0.000 0.000 0.307 40 G C 1.354 176.293 174.900 0.065 0.000 1.226 40 G CA 0.816 45.962 45.100 0.076 0.000 0.997 40 G HN 0.453 nan 8.290 nan 0.000 0.551 41 K N -0.345 120.064 120.400 0.015 0.000 2.362 41 K HA 0.122 4.441 4.320 -0.000 0.000 0.200 41 K C 2.249 178.797 176.600 -0.086 0.000 1.046 41 K CA 1.745 58.009 56.287 -0.037 0.000 0.952 41 K CB -0.412 32.045 32.500 -0.072 0.000 0.753 41 K HN 0.408 nan 8.250 nan 0.000 0.466 42 C N 1.861 121.136 119.300 -0.042 0.000 2.466 42 C HA 0.017 4.477 4.460 -0.000 0.000 0.283 42 C C 1.926 176.937 174.990 0.035 0.000 1.472 42 C CA 0.266 59.257 59.018 -0.045 0.000 1.765 42 C CB -1.715 26.076 27.740 0.084 0.000 1.724 42 C HN 0.610 nan 8.230 nan 0.000 0.560 43 N N 1.611 120.352 118.700 0.070 0.000 2.336 43 N HA -0.036 4.704 4.740 -0.000 0.000 0.189 43 N C 0.203 175.730 175.510 0.029 0.000 1.113 43 N CA -0.068 53.030 53.050 0.079 0.000 0.858 43 N CB -0.250 38.353 38.487 0.193 0.000 0.970 43 N HN 0.469 nan 8.380 nan 0.000 0.471 44 N N 2.636 121.347 118.700 0.020 0.000 2.256 44 N HA -0.075 4.665 4.740 -0.000 0.000 0.277 44 N C -1.362 174.142 175.510 -0.011 0.000 1.362 44 N CA -0.827 52.228 53.050 0.008 0.000 0.861 44 N CB 0.878 39.373 38.487 0.014 0.000 1.136 44 N HN 0.172 nan 8.380 nan 0.000 0.492 45 P HA -0.253 nan 4.420 nan 0.000 0.220 45 P C 0.030 177.295 177.300 -0.060 0.000 1.155 45 P CA 1.576 64.635 63.100 -0.068 0.000 0.880 45 P CB 0.143 31.809 31.700 -0.056 0.000 0.790 46 N N -0.520 118.160 118.700 -0.033 0.000 2.370 46 N HA 0.144 4.884 4.740 -0.000 0.000 0.198 46 N C 1.229 176.724 175.510 -0.025 0.000 1.156 46 N CA 1.029 54.061 53.050 -0.029 0.000 0.839 46 N CB 0.309 38.786 38.487 -0.018 0.000 0.989 46 N HN 0.235 nan 8.380 nan 0.000 0.468 47 G N 1.009 109.797 108.800 -0.019 0.000 2.725 47 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 47 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 47 G C -0.727 174.209 174.900 0.061 0.000 1.357 47 G CA -0.061 45.021 45.100 -0.030 0.000 0.866 47 G HN 0.568 nan 8.290 nan 0.000 0.548 48 H N -2.044 116.984 119.070 -0.069 0.000 2.863 48 H HA 0.751 5.307 4.556 -0.000 0.000 0.274 48 H C 0.129 175.397 175.328 -0.100 0.000 1.457 48 H CA 0.040 56.033 56.048 -0.093 0.000 1.151 48 H CB 1.151 30.845 29.762 -0.113 0.000 1.844 48 H HN 2.187 nan 8.280 nan 0.000 0.562 49 G N -0.754 107.894 108.800 -0.252 0.000 2.788 49 G HA2 0.549 4.509 3.960 -0.000 0.000 0.293 49 G HA3 0.549 4.509 3.960 -0.000 0.000 0.293 49 G C -1.788 172.674 174.900 -0.730 0.000 1.392 49 G CA -0.665 44.203 45.100 -0.385 0.000 0.810 49 G HN 0.796 nan 8.290 nan 0.000 0.508 50 H N -0.513 118.459 119.070 -0.163 0.000 3.037 50 H HA 0.335 4.891 4.556 -0.000 0.000 0.355 50 H C -1.034 174.093 175.328 -0.335 0.000 1.263 50 H CA -0.799 55.039 56.048 -0.351 0.000 1.129 50 H CB 2.036 31.284 29.762 -0.856 0.000 1.861 50 H HN 0.338 nan 8.280 nan 0.000 0.546 51 N N 1.825 120.415 118.700 -0.184 0.000 2.678 51 N HA 0.135 4.874 4.740 -0.000 0.000 0.231 51 N C -0.815 174.520 175.510 -0.292 0.000 1.038 51 N CA -0.164 52.773 53.050 -0.189 0.000 0.932 51 N CB 0.148 38.563 38.487 -0.120 0.000 1.176 51 N HN 0.307 nan 8.380 nan 0.000 0.511 52 Y N 0.889 120.871 120.300 -0.531 0.000 2.346 52 Y HA 0.154 4.704 4.550 -0.000 0.000 0.330 52 Y C 1.106 176.765 175.900 -0.400 0.000 1.178 52 Y CA 0.241 57.990 58.100 -0.585 0.000 1.331 52 Y CB 1.070 38.827 38.460 -1.173 0.000 1.253 52 Y HN 0.008 nan 8.280 nan 0.000 0.529 53 K N 2.301 122.711 120.400 0.017 0.000 2.292 53 K HA 0.661 4.980 4.320 -0.000 0.000 0.257 53 K C -1.594 175.161 176.600 0.259 0.000 0.940 53 K CA -0.822 55.509 56.287 0.074 0.000 0.811 53 K CB 2.135 34.597 32.500 -0.064 0.000 1.120 53 K HN 0.323 nan 8.250 nan 0.000 0.428 54 V N 2.921 122.984 119.914 0.249 0.000 2.531 54 V HA 0.325 4.445 4.120 -0.000 0.000 0.301 54 V C -0.528 175.700 176.094 0.224 0.000 1.034 54 V CA -1.018 61.448 62.300 0.277 0.000 0.865 54 V CB 1.843 33.843 31.823 0.295 0.000 0.995 54 V HN 0.440 nan 8.190 nan 0.000 0.424 55 V N 5.370 125.423 119.914 0.232 0.000 2.384 55 V HA 0.478 4.598 4.120 -0.000 0.000 0.287 55 V C -0.134 176.049 176.094 0.149 0.000 1.020 55 V CA -0.578 61.833 62.300 0.184 0.000 0.850 55 V CB 1.791 33.741 31.823 0.212 0.000 0.987 55 V HN 0.618 nan 8.190 nan 0.000 0.436 56 V N 4.284 124.269 119.914 0.118 0.000 2.398 56 V HA 0.515 4.635 4.120 -0.000 0.000 0.286 56 V C 0.254 176.398 176.094 0.084 0.000 1.026 56 V CA -0.166 62.187 62.300 0.088 0.000 0.868 56 V CB 2.073 33.929 31.823 0.055 0.000 0.982 56 V HN 0.955 nan 8.190 nan 0.000 0.443 57 T N 6.276 120.885 114.554 0.091 0.000 2.807 57 T HA 0.739 5.089 4.350 -0.000 0.000 0.279 57 T C -0.411 174.341 174.700 0.087 0.000 0.993 57 T CA -0.232 61.935 62.100 0.112 0.000 0.970 57 T CB 1.262 70.248 68.868 0.197 0.000 0.950 57 T HN 0.581 nan 8.240 nan 0.000 0.441 58 I N 0.268 120.882 120.570 0.073 0.000 2.846 58 I HA 0.793 4.963 4.170 -0.000 0.000 0.307 58 I C -0.283 175.920 176.117 0.142 0.000 1.053 58 I CA -1.045 60.302 61.300 0.078 0.000 1.050 58 I CB 1.747 39.774 38.000 0.044 0.000 1.239 58 I HN 0.875 nan 8.210 nan 0.000 0.439 59 H N 0.954 120.031 119.070 0.012 0.000 2.946 59 H HA 1.003 5.559 4.556 -0.000 0.000 0.365 59 H C -0.395 174.915 175.328 -0.029 0.000 1.197 59 H CA -1.188 54.836 56.048 -0.040 0.000 1.131 59 H CB 2.161 31.846 29.762 -0.129 0.000 1.849 59 H HN 1.134 nan 8.280 nan 0.000 0.555 60 G N 0.390 109.168 108.800 -0.037 0.000 2.333 60 G HA2 0.120 4.080 3.960 -0.000 0.000 0.288 60 G HA3 0.120 4.080 3.960 -0.000 0.000 0.288 60 G C -1.624 173.236 174.900 -0.067 0.000 1.286 60 G CA -1.077 43.957 45.100 -0.110 0.000 0.865 60 G HN 0.699 nan 8.290 nan 0.000 0.506 61 E N -0.394 119.773 120.200 -0.056 0.000 2.343 61 E HA 0.415 4.764 4.350 -0.000 0.000 0.269 61 E C -0.117 176.472 176.600 -0.019 0.000 1.047 61 E CA -0.297 56.081 56.400 -0.037 0.000 0.874 61 E CB 1.765 31.444 29.700 -0.035 0.000 1.033 61 E HN 0.334 nan 8.360 nan 0.000 0.409 62 I N 2.542 123.103 120.570 -0.015 0.000 2.379 62 I HA -0.018 4.152 4.170 -0.000 0.000 0.290 62 I C 0.686 176.800 176.117 -0.006 0.000 1.063 62 I CA -0.209 61.087 61.300 -0.006 0.000 1.351 62 I CB 0.296 38.293 38.000 -0.005 0.000 1.410 62 I HN 0.424 nan 8.210 nan 0.000 0.505 63 D N 9.954 130.353 120.400 -0.002 0.000 2.458 63 D HA 0.003 4.643 4.640 -0.000 0.000 0.243 63 D C -1.358 174.941 176.300 -0.002 0.000 1.146 63 D CA -1.165 52.833 54.000 -0.002 0.000 0.877 63 D CB 1.543 42.344 40.800 0.001 0.000 1.176 63 D HN 0.338 nan 8.370 nan 0.000 0.461 64 P HA -0.128 nan 4.420 nan 0.000 0.222 64 P C 1.271 178.570 177.300 -0.002 0.000 1.147 64 P CA 0.423 63.521 63.100 -0.003 0.000 0.790 64 P CB 0.569 32.266 31.700 -0.004 0.000 0.780 65 V N 0.496 120.410 119.914 -0.001 0.000 2.521 65 V HA -0.051 4.069 4.120 -0.000 0.000 0.239 65 V C 2.510 178.604 176.094 0.001 0.000 1.053 65 V CA 2.389 64.689 62.300 -0.001 0.000 1.073 65 V CB -0.853 30.970 31.823 -0.001 0.000 0.746 65 V HN 0.202 nan 8.190 nan 0.000 0.476 66 T N -2.539 112.016 114.554 0.001 0.000 3.043 66 T HA 0.198 4.547 4.350 -0.000 0.000 0.263 66 T C 1.642 176.345 174.700 0.004 0.000 1.094 66 T CA 1.124 63.225 62.100 0.003 0.000 1.127 66 T CB 0.109 68.979 68.868 0.004 0.000 0.905 66 T HN 1.548 nan 8.240 nan 0.000 0.490 67 G N 1.488 110.290 108.800 0.003 0.000 2.153 67 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.252 67 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.252 67 G C -0.069 174.835 174.900 0.006 0.000 0.994 67 G CA 0.440 45.542 45.100 0.003 0.000 0.698 67 G HN 0.608 nan 8.290 nan 0.000 0.521 68 M N -0.457 119.148 119.600 0.008 0.000 2.436 68 M HA 0.461 4.941 4.480 -0.000 0.000 0.331 68 M C 1.488 177.797 176.300 0.014 0.000 1.135 68 M CA -0.867 54.440 55.300 0.013 0.000 0.987 68 M CB 2.146 34.755 32.600 0.015 0.000 1.687 68 M HN -0.130 nan 8.290 nan 0.000 0.445 69 V N 1.935 121.860 119.914 0.018 0.000 2.488 69 V HA 0.076 4.196 4.120 -0.000 0.000 0.246 69 V C 0.523 176.635 176.094 0.029 0.000 1.046 69 V CA 1.260 63.571 62.300 0.019 0.000 1.053 69 V CB 0.073 31.911 31.823 0.026 0.000 0.679 69 V HN 0.864 nan 8.190 nan 0.000 0.458 70 M N -0.654 118.968 119.600 0.038 0.000 2.523 70 M HA 0.329 4.809 4.480 -0.000 0.000 0.287 70 M C -1.667 174.661 176.300 0.047 0.000 1.160 70 M CA -0.525 54.807 55.300 0.052 0.000 0.902 70 M CB 1.686 34.332 32.600 0.077 0.000 1.752 70 M HN 0.075 nan 8.290 nan 0.000 0.504 71 N N 3.505 122.230 118.700 0.042 0.000 2.475 71 N HA 0.122 4.862 4.740 -0.000 0.000 0.267 71 N C 0.695 176.225 175.510 0.034 0.000 1.169 71 N CA -0.098 52.969 53.050 0.027 0.000 0.947 71 N CB 0.842 39.336 38.487 0.012 0.000 1.061 71 N HN 0.758 nan 8.380 nan 0.000 0.466 72 L N 3.100 124.341 121.223 0.030 0.000 2.127 72 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 72 L C 1.993 178.876 176.870 0.023 0.000 1.089 72 L CA 1.399 56.260 54.840 0.035 0.000 0.757 72 L CB -1.488 40.590 42.059 0.030 0.000 0.899 72 L HN 0.591 nan 8.230 nan 0.000 0.434 73 T N -0.394 114.163 114.554 0.004 0.000 2.665 73 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 73 T C 1.492 176.163 174.700 -0.049 0.000 1.035 73 T CA 1.650 63.739 62.100 -0.018 0.000 1.151 73 T CB -0.089 68.764 68.868 -0.024 0.000 0.862 73 T HN 0.370 nan 8.240 nan 0.000 0.438 74 D N 0.597 120.963 120.400 -0.056 0.000 2.149 74 D HA -0.011 4.629 4.640 -0.000 0.000 0.201 74 D C 2.066 178.313 176.300 -0.088 0.000 0.972 74 D CA 0.548 54.457 54.000 -0.152 0.000 0.835 74 D CB -0.296 40.442 40.800 -0.102 0.000 0.966 74 D HN 0.198 nan 8.370 nan 0.000 0.476 75 L N 1.567 122.852 121.223 0.103 0.000 2.093 75 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 75 L C 1.971 178.922 176.870 0.134 0.000 1.085 75 L CA 1.660 56.632 54.840 0.220 0.000 0.755 75 L CB -0.280 41.866 42.059 0.144 0.000 0.904 75 L HN -0.164 nan 8.230 nan 0.000 0.435 76 K N -0.510 119.922 120.400 0.054 0.000 2.026 76 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 76 K C 1.990 178.598 176.600 0.014 0.000 1.048 76 K CA 1.858 58.167 56.287 0.036 0.000 0.929 76 K CB -0.232 32.278 32.500 0.016 0.000 0.713 76 K HN 0.425 nan 8.250 nan 0.000 0.439 77 E N -0.136 120.031 120.200 -0.055 0.000 2.077 77 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 77 E C 1.960 178.521 176.600 -0.065 0.000 0.989 77 E CA 1.280 57.615 56.400 -0.107 0.000 0.800 77 E CB -0.124 29.443 29.700 -0.221 0.000 0.746 77 E HN 0.306 nan 8.360 nan 0.000 0.452 78 Y N 0.306 120.594 120.300 -0.020 0.000 2.145 78 Y HA -0.177 4.373 4.550 -0.000 0.000 0.286 78 Y C 2.289 178.167 175.900 -0.037 0.000 1.145 78 Y CA 1.165 59.243 58.100 -0.035 0.000 1.148 78 Y CB -0.341 38.093 38.460 -0.042 0.000 0.981 78 Y HN 0.043 nan 8.280 nan 0.000 0.507 79 M N -0.863 118.825 119.600 0.147 0.000 2.296 79 M HA -0.168 4.312 4.480 -0.000 0.000 0.265 79 M C 2.040 178.368 176.300 0.048 0.000 1.064 79 M CA 1.264 56.610 55.300 0.077 0.000 1.109 79 M CB -0.195 32.453 32.600 0.079 0.000 1.396 79 M HN 0.147 nan 8.290 nan 0.000 0.430 80 E N 0.518 120.744 120.200 0.042 0.000 2.072 80 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 80 E C 1.819 178.427 176.600 0.014 0.000 0.985 80 E CA 1.414 57.829 56.400 0.025 0.000 0.801 80 E CB -0.008 29.700 29.700 0.014 0.000 0.750 80 E HN 0.465 nan 8.360 nan 0.000 0.452 81 E N 0.354 120.566 120.200 0.019 0.000 2.107 81 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 81 E C 1.701 178.300 176.600 -0.003 0.000 0.982 81 E CA 1.308 57.716 56.400 0.013 0.000 0.809 81 E CB -0.108 29.608 29.700 0.027 0.000 0.756 81 E HN 0.159 nan 8.360 nan 0.000 0.459 82 A N -0.380 122.435 122.820 -0.009 0.000 2.021 82 A HA 0.148 4.468 4.320 -0.000 0.000 0.216 82 A C 1.980 179.527 177.584 -0.062 0.000 1.163 82 A CA 0.966 52.966 52.037 -0.061 0.000 0.676 82 A CB -0.086 18.863 19.000 -0.085 0.000 0.818 82 A HN 0.325 nan 8.150 nan 0.000 0.453 83 I N -2.091 118.451 120.570 -0.048 0.000 3.518 83 I HA 0.016 4.186 4.170 -0.000 0.000 0.260 83 I C 2.222 178.240 176.117 -0.165 0.000 1.148 83 I CA 0.134 61.369 61.300 -0.110 0.000 1.440 83 I CB -0.273 37.690 38.000 -0.062 0.000 1.485 83 I HN 0.067 nan 8.210 nan 0.000 0.456 84 M N 1.519 121.080 119.600 -0.065 0.000 2.059 84 M HA -0.153 4.326 4.480 -0.000 0.000 0.259 84 M C 2.214 178.499 176.300 -0.024 0.000 1.072 84 M CA 1.897 57.179 55.300 -0.029 0.000 1.117 84 M CB -1.309 31.314 32.600 0.039 0.000 1.320 84 M HN 0.126 nan 8.290 nan 0.000 0.408 85 K N -0.133 120.262 120.400 -0.008 0.000 2.001 85 K HA -0.161 4.159 4.320 -0.000 0.000 0.214 85 K C -0.283 176.316 176.600 -0.001 0.000 1.050 85 K CA 1.757 58.047 56.287 0.005 0.000 0.934 85 K CB -1.494 31.012 32.500 0.009 0.000 0.718 85 K HN 0.330 nan 8.250 nan 0.000 0.443 86 P HA -0.073 nan 4.420 nan 0.000 0.224 86 P C 1.164 178.425 177.300 -0.064 0.000 1.157 86 P CA 1.287 64.393 63.100 0.009 0.000 0.799 86 P CB 0.204 31.965 31.700 0.102 0.000 0.809 87 L N -1.384 119.729 121.223 -0.183 0.000 2.537 87 L HA 0.257 4.597 4.340 -0.000 0.000 0.224 87 L C 0.849 177.603 176.870 -0.194 0.000 1.065 87 L CA -0.164 54.473 54.840 -0.338 0.000 0.860 87 L CB -0.465 41.076 42.059 -0.862 0.000 1.086 87 L HN -0.140 nan 8.230 nan 0.000 0.482 88 D N 0.434 120.782 120.400 -0.087 0.000 2.401 88 D HA 0.026 4.666 4.640 -0.000 0.000 0.254 88 D C -0.019 176.391 176.300 0.183 0.000 1.192 88 D CA 0.398 54.472 54.000 0.123 0.000 0.885 88 D CB 0.081 40.991 40.800 0.183 0.000 1.147 88 D HN 0.165 nan 8.370 nan 0.000 0.478 89 H N 1.441 120.590 119.070 0.132 0.000 2.819 89 H HA -0.149 4.407 4.556 -0.000 0.000 0.315 89 H C -0.480 174.881 175.328 0.055 0.000 1.242 89 H CA 0.945 57.043 56.048 0.084 0.000 1.157 89 H CB -0.554 29.244 29.762 0.061 0.000 1.451 89 H HN 0.238 nan 8.280 nan 0.000 0.430 90 K N 0.531 120.985 120.400 0.091 0.000 2.444 90 K HA 0.404 4.724 4.320 -0.000 0.000 0.252 90 K C -0.101 176.515 176.600 0.027 0.000 0.993 90 K CA -1.033 55.285 56.287 0.052 0.000 0.847 90 K CB 1.613 34.123 32.500 0.017 0.000 1.340 90 K HN 0.162 nan 8.250 nan 0.000 0.446 91 N N 2.243 120.951 118.700 0.013 0.000 2.457 91 N HA 0.075 4.815 4.740 -0.000 0.000 0.250 91 N C 0.698 176.194 175.510 -0.023 0.000 0.982 91 N CA -0.178 52.872 53.050 -0.000 0.000 0.941 91 N CB 0.805 39.296 38.487 0.006 0.000 1.120 91 N HN 0.302 nan 8.380 nan 0.000 0.505 92 L N 3.168 124.345 121.223 -0.075 0.000 1.990 92 L HA -0.188 4.151 4.340 -0.000 0.000 0.213 92 L C 1.724 178.566 176.870 -0.046 0.000 1.072 92 L CA 1.754 56.481 54.840 -0.188 0.000 0.755 92 L CB -0.493 41.289 42.059 -0.462 0.000 0.889 92 L HN 0.605 nan 8.230 nan 0.000 0.432 93 D N -1.157 119.235 120.400 -0.014 0.000 2.224 93 D HA -0.105 4.535 4.640 -0.000 0.000 0.205 93 D C 2.201 178.543 176.300 0.070 0.000 0.965 93 D CA 1.027 55.066 54.000 0.066 0.000 0.852 93 D CB 0.218 41.036 40.800 0.030 0.000 0.947 93 D HN 0.359 nan 8.370 nan 0.000 0.494 94 L N 0.147 121.394 121.223 0.040 0.000 2.575 94 L HA 0.105 4.445 4.340 -0.000 0.000 0.228 94 L C 1.294 178.187 176.870 0.039 0.000 1.075 94 L CA 0.392 55.253 54.840 0.035 0.000 0.867 94 L CB 0.327 42.397 42.059 0.018 0.000 1.097 94 L HN -0.243 nan 8.230 nan 0.000 0.485 95 D N -0.196 120.227 120.400 0.039 0.000 2.389 95 D HA 0.075 4.715 4.640 -0.000 0.000 0.206 95 D C 0.428 176.757 176.300 0.049 0.000 1.055 95 D CA 0.583 54.605 54.000 0.037 0.000 0.856 95 D CB 1.547 42.362 40.800 0.026 0.000 0.957 95 D HN 0.041 nan 8.370 nan 0.000 0.509 96 V N 1.008 120.968 119.914 0.078 0.000 2.376 96 V HA 0.281 4.401 4.120 -0.000 0.000 0.287 96 V C -2.015 174.153 176.094 0.124 0.000 1.015 96 V CA -1.958 60.400 62.300 0.096 0.000 0.834 96 V CB 2.402 34.259 31.823 0.058 0.000 1.001 96 V HN -0.272 nan 8.190 nan 0.000 0.428 97 P HA -0.249 nan 4.420 nan 0.000 0.219 97 P C 1.243 178.571 177.300 0.047 0.000 1.158 97 P CA 2.177 65.320 63.100 0.071 0.000 0.895 97 P CB -0.042 31.701 31.700 0.072 0.000 0.792 98 Y N -0.772 119.467 120.300 -0.102 0.000 2.139 98 Y HA -0.233 4.317 4.550 -0.000 0.000 0.282 98 Y C 1.677 177.330 175.900 -0.412 0.000 1.179 98 Y CA 1.647 59.578 58.100 -0.281 0.000 1.161 98 Y CB -0.919 37.294 38.460 -0.412 0.000 0.970 98 Y HN -0.132 nan 8.280 nan 0.000 0.511 99 F N -0.506 119.493 119.950 0.083 0.000 2.769 99 F HA 0.203 4.730 4.527 -0.000 0.000 0.304 99 F C 2.073 177.856 175.800 -0.028 0.000 1.158 99 F CA 0.336 58.345 58.000 0.015 0.000 1.398 99 F CB -0.802 38.216 39.000 0.029 0.000 1.094 99 F HN 0.134 nan 8.300 nan 0.000 0.553 100 A N 0.599 123.446 122.820 0.046 0.000 1.902 100 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 100 A C 1.528 179.114 177.584 0.004 0.000 1.181 100 A CA 2.045 54.100 52.037 0.030 0.000 0.623 100 A CB -0.488 18.513 19.000 0.002 0.000 0.818 100 A HN 0.384 nan 8.150 nan 0.000 0.443 101 D N -1.776 118.587 120.400 -0.062 0.000 2.571 101 D HA 0.336 4.976 4.640 -0.000 0.000 0.239 101 D C -0.477 175.770 176.300 -0.089 0.000 1.267 101 D CA -0.206 53.755 54.000 -0.065 0.000 0.823 101 D CB -0.083 40.667 40.800 -0.083 0.000 1.056 101 D HN 0.062 nan 8.370 nan 0.000 0.494 102 V N 0.832 120.704 119.914 -0.070 0.000 2.569 102 V HA 0.249 4.369 4.120 -0.000 0.000 0.301 102 V C 0.190 176.395 176.094 0.185 0.000 1.044 102 V CA -1.126 61.156 62.300 -0.029 0.000 0.874 102 V CB 2.218 33.879 31.823 -0.270 0.000 1.002 102 V HN -0.032 nan 8.190 nan 0.000 0.424 103 V N 4.231 124.239 119.914 0.155 0.000 2.599 103 V HA 0.027 4.146 4.120 -0.000 0.000 0.300 103 V C 1.301 177.547 176.094 0.254 0.000 1.034 103 V CA 0.535 62.922 62.300 0.144 0.000 1.115 103 V CB 1.459 33.341 31.823 0.098 0.000 0.934 103 V HN 1.100 nan 8.190 nan 0.000 0.485 104 S N 2.476 118.279 115.700 0.171 0.000 3.544 104 S HA 0.077 4.547 4.470 -0.000 0.000 0.227 104 S C 0.644 175.318 174.600 0.124 0.000 1.387 104 S CA -0.259 57.963 58.200 0.037 0.000 1.182 104 S CB -1.052 61.986 63.200 -0.271 0.000 1.243 104 S HN 0.960 nan 8.310 nan 0.000 0.467 105 T N -1.463 113.194 114.554 0.171 0.000 2.766 105 T HA 0.180 4.530 4.350 -0.000 0.000 0.295 105 T C 1.422 176.199 174.700 0.129 0.000 1.024 105 T CA -0.174 62.031 62.100 0.175 0.000 1.018 105 T CB 0.212 69.184 68.868 0.174 0.000 1.002 105 T HN 0.257 nan 8.240 nan 0.000 0.532 106 T N 0.900 115.524 114.554 0.116 0.000 2.759 106 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 106 T C 1.823 176.576 174.700 0.088 0.000 1.042 106 T CA 1.773 63.933 62.100 0.101 0.000 1.140 106 T CB -0.428 68.481 68.868 0.068 0.000 0.864 106 T HN 0.735 nan 8.240 nan 0.000 0.455 107 E N 1.426 121.673 120.200 0.079 0.000 2.038 107 E HA -0.105 4.245 4.350 -0.000 0.000 0.195 107 E C 2.283 178.907 176.600 0.040 0.000 1.000 107 E CA 1.082 57.507 56.400 0.043 0.000 0.803 107 E CB -0.221 29.503 29.700 0.040 0.000 0.750 107 E HN 0.319 nan 8.360 nan 0.000 0.448 108 N N -0.175 118.604 118.700 0.131 0.000 2.309 108 N HA -0.088 4.652 4.740 -0.000 0.000 0.182 108 N C 1.649 177.361 175.510 0.336 0.000 1.018 108 N CA 0.588 53.784 53.050 0.244 0.000 0.876 108 N CB -0.056 38.666 38.487 0.392 0.000 0.972 108 N HN 0.027 nan 8.380 nan 0.000 0.434 109 V N 1.137 121.202 119.914 0.252 0.000 2.453 109 V HA -0.101 4.019 4.120 -0.000 0.000 0.247 109 V C 2.349 178.553 176.094 0.184 0.000 1.048 109 V CA 1.581 64.010 62.300 0.216 0.000 1.049 109 V CB -0.802 31.007 31.823 -0.023 0.000 0.672 109 V HN 0.256 nan 8.190 nan 0.000 0.457 110 A N -0.149 122.744 122.820 0.121 0.000 1.902 110 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 110 A C 2.388 180.026 177.584 0.090 0.000 1.181 110 A CA 1.987 54.100 52.037 0.127 0.000 0.623 110 A CB -0.621 18.447 19.000 0.114 0.000 0.818 110 A HN 0.322 nan 8.150 nan 0.000 0.443 111 V N -1.296 118.552 119.914 -0.110 0.000 2.295 111 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 111 V C 2.362 178.424 176.094 -0.053 0.000 1.049 111 V CA 2.127 64.270 62.300 -0.260 0.000 1.024 111 V CB -1.073 30.533 31.823 -0.361 0.000 0.648 111 V HN 0.730 nan 8.190 nan 0.000 0.447 112 Y N 0.632 120.783 120.300 -0.248 0.000 2.128 112 Y HA -0.267 4.283 4.550 -0.000 0.000 0.284 112 Y C 2.261 178.024 175.900 -0.229 0.000 1.154 112 Y CA 1.957 59.745 58.100 -0.521 0.000 1.149 112 Y CB -0.248 37.812 38.460 -0.666 0.000 0.976 112 Y HN 0.187 nan 8.280 nan 0.000 0.505 113 I N -0.782 119.778 120.570 -0.017 0.000 2.226 113 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 113 I C 2.503 178.581 176.117 -0.065 0.000 1.100 113 I CA 1.360 62.620 61.300 -0.065 0.000 1.374 113 I CB -0.705 37.351 38.000 0.094 0.000 1.057 113 I HN 0.529 nan 8.210 nan 0.000 0.413 114 W N 2.650 123.910 121.300 -0.065 0.000 2.333 114 W HA -0.238 4.422 4.660 -0.000 0.000 0.316 114 W C 2.221 178.690 176.519 -0.084 0.000 1.215 114 W CA 1.935 59.280 57.345 0.001 0.000 1.278 114 W CB -0.328 29.267 29.460 0.224 0.000 1.154 114 W HN 0.216 nan 8.180 nan 0.000 0.486 115 E N 0.041 120.284 120.200 0.073 0.000 2.077 115 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 115 E C 1.791 178.250 176.600 -0.236 0.000 0.989 115 E CA 1.524 57.892 56.400 -0.053 0.000 0.800 115 E CB -0.437 29.224 29.700 -0.065 0.000 0.746 115 E HN 0.196 nan 8.360 nan 0.000 0.452 116 N N 0.761 119.231 118.700 -0.384 0.000 2.084 116 N HA -0.131 4.609 4.740 -0.000 0.000 0.190 116 N C 1.842 177.192 175.510 -0.266 0.000 1.030 116 N CA 0.906 53.733 53.050 -0.372 0.000 0.849 116 N CB -0.234 37.961 38.487 -0.488 0.000 1.012 116 N HN 0.107 nan 8.380 nan 0.000 0.423 117 L N 0.614 121.663 121.223 -0.290 0.000 2.093 117 L HA -0.130 4.209 4.340 -0.000 0.000 0.208 117 L C 2.295 178.950 176.870 -0.358 0.000 1.085 117 L CA 0.893 55.548 54.840 -0.309 0.000 0.755 117 L CB -0.331 41.522 42.059 -0.342 0.000 0.904 117 L HN 0.151 nan 8.230 nan 0.000 0.435 118 Q N 0.112 119.673 119.800 -0.398 0.000 2.135 118 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 118 Q C 2.318 178.194 176.000 -0.206 0.000 0.981 118 Q CA 1.474 57.078 55.803 -0.333 0.000 0.856 118 Q CB -0.256 28.313 28.738 -0.281 0.000 0.902 118 Q HN 0.494 nan 8.270 nan 0.000 0.425 119 R N -0.422 119.976 120.500 -0.169 0.000 2.120 119 R HA -0.096 4.243 4.340 -0.000 0.000 0.234 119 R C 1.905 178.144 176.300 -0.102 0.000 1.123 119 R CA 0.755 56.788 56.100 -0.111 0.000 0.975 119 R CB 0.015 30.259 30.300 -0.095 0.000 0.866 119 R HN 0.130 nan 8.270 nan 0.000 0.446 120 L N -0.143 120.998 121.223 -0.138 0.000 2.221 120 L HA 0.084 4.423 4.340 -0.000 0.000 0.202 120 L C 0.579 177.308 176.870 -0.236 0.000 1.074 120 L CA 0.763 55.544 54.840 -0.098 0.000 0.795 120 L CB -0.621 41.425 42.059 -0.021 0.000 0.960 120 L HN 0.007 nan 8.230 nan 0.000 0.458 121 L N 0.214 121.174 121.223 -0.439 0.000 2.473 121 L HA 0.201 4.540 4.340 -0.000 0.000 0.268 121 L C -1.748 174.961 176.870 -0.269 0.000 1.215 121 L CA -1.387 53.127 54.840 -0.543 0.000 0.823 121 L CB -0.853 40.895 42.059 -0.519 0.000 1.099 121 L HN -0.023 nan 8.230 nan 0.000 0.483 122 P HA 0.067 nan 4.420 nan 0.000 0.269 122 P C -0.803 176.444 177.300 -0.088 0.000 1.209 122 P CA -0.429 62.616 63.100 -0.091 0.000 0.776 122 P CB 0.383 32.052 31.700 -0.051 0.000 0.876 123 V N 2.877 122.758 119.914 -0.054 0.000 2.644 123 V HA 0.126 4.246 4.120 -0.000 0.000 0.305 123 V C 1.754 177.836 176.094 -0.021 0.000 1.053 123 V CA 1.843 64.120 62.300 -0.038 0.000 1.186 123 V CB -0.490 31.322 31.823 -0.018 0.000 0.895 123 V HN 1.050 nan 8.190 nan 0.000 0.490 124 G N 3.589 112.390 108.800 0.001 0.000 2.212 124 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.266 124 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.266 124 G C 1.006 175.963 174.900 0.094 0.000 0.978 124 G CA 0.693 45.826 45.100 0.054 0.000 0.632 124 G HN 1.378 nan 8.290 nan 0.000 0.537 125 A N -0.578 122.254 122.820 0.021 0.000 1.898 125 A HA 0.439 4.759 4.320 -0.000 0.000 0.216 125 A C 1.405 179.042 177.584 0.087 0.000 1.181 125 A CA 1.589 53.657 52.037 0.051 0.000 0.620 125 A CB -0.106 18.860 19.000 -0.056 0.000 0.819 125 A HN 1.288 nan 8.150 nan 0.000 0.442 126 L N -0.795 120.376 121.223 -0.086 0.000 2.462 126 L HA 0.219 4.559 4.340 -0.000 0.000 0.272 126 L C 0.578 177.403 176.870 -0.075 0.000 1.166 126 L CA 0.383 55.092 54.840 -0.218 0.000 0.880 126 L CB 0.518 42.195 42.059 -0.638 0.000 1.142 126 L HN 0.424 nan 8.230 nan 0.000 0.473 127 Y N 5.042 125.219 120.300 -0.205 0.000 2.607 127 Y HA 0.358 4.908 4.550 -0.000 0.000 0.276 127 Y C 0.430 176.385 175.900 0.091 0.000 1.117 127 Y CA 0.247 58.212 58.100 -0.225 0.000 1.273 127 Y CB 0.421 38.520 38.460 -0.601 0.000 1.282 127 Y HN 0.617 nan 8.280 nan 0.000 0.514 128 K N 0.384 120.800 120.400 0.028 0.000 2.562 128 K HA 0.559 4.879 4.320 -0.000 0.000 0.267 128 K C -2.367 174.340 176.600 0.178 0.000 0.938 128 K CA -0.725 55.592 56.287 0.050 0.000 0.840 128 K CB 2.093 34.505 32.500 -0.147 0.000 1.390 128 K HN -0.203 nan 8.250 nan 0.000 0.428 129 V N 3.318 123.380 119.914 0.246 0.000 2.483 129 V HA 0.426 4.546 4.120 -0.000 0.000 0.297 129 V C -0.857 175.335 176.094 0.164 0.000 1.027 129 V CA -0.729 61.712 62.300 0.235 0.000 0.855 129 V CB 1.652 33.691 31.823 0.360 0.000 0.995 129 V HN 0.687 nan 8.190 nan 0.000 0.424 130 K N 3.970 124.450 120.400 0.132 0.000 2.376 130 K HA 0.777 5.097 4.320 -0.000 0.000 0.257 130 K C -1.672 174.988 176.600 0.100 0.000 0.939 130 K CA -0.465 55.860 56.287 0.064 0.000 0.809 130 K CB 2.015 34.536 32.500 0.036 0.000 1.121 130 K HN 0.473 nan 8.250 nan 0.000 0.425 131 V N 5.218 125.155 119.914 0.039 0.000 2.444 131 V HA 0.326 4.446 4.120 -0.000 0.000 0.294 131 V C -1.296 174.814 176.094 0.026 0.000 1.022 131 V CA -0.827 61.551 62.300 0.130 0.000 0.850 131 V CB 1.059 32.984 31.823 0.170 0.000 0.992 131 V HN 0.638 nan 8.190 nan 0.000 0.426 132 Y N 2.571 122.904 120.300 0.055 0.000 2.385 132 Y HA 0.297 4.847 4.550 -0.000 0.000 0.341 132 Y C 1.282 177.123 175.900 -0.099 0.000 0.965 132 Y CA -0.503 57.587 58.100 -0.016 0.000 1.180 132 Y CB 1.214 39.657 38.460 -0.029 0.000 1.139 132 Y HN 0.766 nan 8.280 nan 0.000 0.502 133 E N 1.837 121.999 120.200 -0.064 0.000 2.107 133 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 133 E C 0.311 176.627 176.600 -0.474 0.000 0.982 133 E CA 1.331 57.464 56.400 -0.445 0.000 0.809 133 E CB 0.466 29.902 29.700 -0.441 0.000 0.756 133 E HN 0.742 nan 8.360 nan 0.000 0.459 134 T N -3.155 111.291 114.554 -0.181 0.000 2.696 134 T HA 0.178 4.527 4.350 -0.000 0.000 0.291 134 T C 0.193 174.914 174.700 0.035 0.000 1.095 134 T CA -0.588 61.465 62.100 -0.078 0.000 1.026 134 T CB 0.993 69.837 68.868 -0.039 0.000 1.390 134 T HN -0.231 nan 8.240 nan 0.000 0.513 135 D N 0.315 120.735 120.400 0.033 0.000 2.219 135 D HA -0.007 4.633 4.640 -0.000 0.000 0.205 135 D C 1.218 177.586 176.300 0.114 0.000 0.970 135 D CA 1.210 55.256 54.000 0.077 0.000 0.851 135 D CB -0.205 40.607 40.800 0.019 0.000 0.943 135 D HN 0.540 nan 8.370 nan 0.000 0.488 136 N N -0.020 118.716 118.700 0.061 0.000 2.254 136 N HA 0.022 4.762 4.740 -0.000 0.000 0.190 136 N C -0.488 175.037 175.510 0.025 0.000 1.107 136 N CA 0.028 53.104 53.050 0.044 0.000 0.869 136 N CB 0.387 38.889 38.487 0.025 0.000 0.983 136 N HN -0.047 nan 8.380 nan 0.000 0.487 137 N N 0.916 119.623 118.700 0.012 0.000 2.524 137 N HA 0.389 5.129 4.740 -0.000 0.000 0.261 137 N C -1.124 174.358 175.510 -0.046 0.000 0.998 137 N CA -0.226 52.813 53.050 -0.019 0.000 0.915 137 N CB 1.556 40.021 38.487 -0.036 0.000 1.187 137 N HN 0.040 nan 8.380 nan 0.000 0.507 138 I N 0.716 121.235 120.570 -0.085 0.000 2.608 138 I HA 0.540 4.710 4.170 -0.000 0.000 0.295 138 I C -0.450 175.586 176.117 -0.134 0.000 1.049 138 I CA -1.089 60.093 61.300 -0.197 0.000 1.063 138 I CB 2.424 40.204 38.000 -0.367 0.000 1.248 138 I HN -0.075 nan 8.210 nan 0.000 0.424 139 V N 5.624 125.463 119.914 -0.125 0.000 2.709 139 V HA 0.495 4.615 4.120 -0.000 0.000 0.308 139 V C -0.515 175.553 176.094 -0.043 0.000 1.062 139 V CA -0.704 61.566 62.300 -0.050 0.000 0.901 139 V CB 2.490 34.318 31.823 0.008 0.000 1.003 139 V HN 0.426 nan 8.190 nan 0.000 0.425 140 V N 4.690 124.592 119.914 -0.020 0.000 2.495 140 V HA 0.529 4.649 4.120 -0.000 0.000 0.298 140 V C -1.331 174.793 176.094 0.050 0.000 1.031 140 V CA -0.676 61.620 62.300 -0.006 0.000 0.871 140 V CB 1.852 33.643 31.823 -0.052 0.000 0.988 140 V HN 0.768 nan 8.190 nan 0.000 0.432 141 Y N 3.910 124.152 120.300 -0.098 0.000 2.391 141 Y HA 0.511 5.061 4.550 -0.000 0.000 0.341 141 Y C 0.428 176.131 175.900 -0.328 0.000 0.965 141 Y CA -1.147 56.834 58.100 -0.198 0.000 1.067 141 Y CB 2.139 40.511 38.460 -0.147 0.000 1.199 141 Y HN 0.602 nan 8.280 nan 0.000 0.450 142 K N 3.631 123.296 120.400 -1.226 0.000 2.592 142 K HA 0.335 4.655 4.320 -0.000 0.000 0.203 142 K C 0.682 176.215 176.600 -1.779 0.000 1.070 142 K CA 0.343 55.917 56.287 -1.188 0.000 1.062 142 K CB 0.850 32.929 32.500 -0.701 0.000 0.814 142 K HN 0.988 nan 8.250 nan 0.000 0.502 143 G N 1.703 108.766 108.800 -2.895 0.000 2.143 143 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.248 143 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.248 143 G C -0.181 174.202 174.900 -0.862 0.000 0.991 143 G CA 0.305 44.227 45.100 -1.963 0.000 0.689 143 G HN 0.413 nan 8.290 nan 0.000 0.522 144 E N 0.000 119.730 120.200 -0.784 0.000 2.725 144 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 144 E CA 0.000 56.210 56.400 -0.316 0.000 0.976 144 E CB 0.000 29.536 29.700 -0.273 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440