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 3e7n_1_L DATA FIRST_RESID -1 DATA SEQUENCE NAXKKGTVLN SEISSVISRL GHTDTLVVCD AGLPIPNSTA RIDXALTQGV DATA SEQUENCE PSFXQVVDVV TREXQVEAAI LATEIKQQNP QLHETLLTHL EQLQQHQGNT DATA SEQUENCE IKISYTTHEQ FKKLTADSQA VIRSGECSPY ANVILCAGV 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.508 175.510 -0.004 0.000 1.280 -1 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 -1 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 3 K N 1.649 122.045 120.400 -0.006 0.000 2.355 3 K HA 0.495 4.815 4.320 -0.000 0.000 0.270 3 K C 0.466 177.061 176.600 -0.009 0.000 1.003 3 K CA 1.226 57.508 56.287 -0.007 0.000 0.957 3 K CB 0.959 33.455 32.500 -0.007 0.000 0.939 3 K HN 0.882 nan 8.250 nan 0.000 0.482 4 G N 0.080 108.874 108.800 -0.010 0.000 2.500 4 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.209 4 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.209 4 G C 0.288 175.180 174.900 -0.013 0.000 1.283 4 G CA -0.150 44.943 45.100 -0.013 0.000 0.960 4 G HN 0.623 nan 8.290 nan 0.000 0.528 5 T N -3.228 111.317 114.554 -0.016 0.000 3.004 5 T HA 0.449 4.799 4.350 -0.000 0.000 0.266 5 T C 0.610 175.300 174.700 -0.016 0.000 0.986 5 T CA 0.976 63.067 62.100 -0.016 0.000 0.902 5 T CB 0.542 69.399 68.868 -0.019 0.000 1.118 5 T HN 1.269 nan 8.240 nan 0.000 0.522 6 V N 3.428 123.332 119.914 -0.015 0.000 2.299 6 V HA 0.372 4.492 4.120 -0.000 0.000 0.255 6 V C 1.101 177.188 176.094 -0.012 0.000 1.100 6 V CA -0.230 62.061 62.300 -0.015 0.000 0.938 6 V CB 0.070 31.884 31.823 -0.014 0.000 1.139 6 V HN 0.465 nan 8.190 nan 0.000 0.490 7 L N 2.110 123.326 121.223 -0.012 0.000 2.416 7 L HA 0.179 4.519 4.340 -0.000 0.000 0.216 7 L C 1.482 178.347 176.870 -0.008 0.000 1.098 7 L CA 0.254 55.089 54.840 -0.010 0.000 0.840 7 L CB -0.053 42.001 42.059 -0.009 0.000 0.981 7 L HN 0.603 nan 8.230 nan 0.000 0.462 8 N N 0.791 119.486 118.700 -0.009 0.000 2.483 8 N HA -0.070 4.670 4.740 -0.000 0.000 0.264 8 N C 1.171 176.677 175.510 -0.006 0.000 1.197 8 N CA 0.448 53.493 53.050 -0.008 0.000 0.927 8 N CB 1.364 39.846 38.487 -0.009 0.000 1.065 8 N HN 0.103 nan 8.380 nan 0.000 0.461 9 S N 3.419 119.116 115.700 -0.005 0.000 2.368 9 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 9 S C 1.243 175.841 174.600 -0.004 0.000 1.029 9 S CA 0.691 58.889 58.200 -0.004 0.000 0.988 9 S CB -0.031 63.167 63.200 -0.003 0.000 0.838 9 S HN 0.608 nan 8.310 nan 0.000 0.462 10 E N 1.538 121.736 120.200 -0.003 0.000 2.107 10 E HA 0.106 4.456 4.350 -0.000 0.000 0.191 10 E C 2.163 178.760 176.600 -0.004 0.000 0.982 10 E CA 0.721 57.119 56.400 -0.003 0.000 0.809 10 E CB -0.455 29.244 29.700 -0.001 0.000 0.756 10 E HN 0.599 nan 8.360 nan 0.000 0.459 11 I N 1.063 121.630 120.570 -0.005 0.000 2.226 11 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 11 I C 2.287 178.400 176.117 -0.007 0.000 1.100 11 I CA 0.908 62.204 61.300 -0.007 0.000 1.374 11 I CB -0.247 37.746 38.000 -0.011 0.000 1.057 11 I HN -0.035 nan 8.210 nan 0.000 0.413 12 S N 0.092 115.788 115.700 -0.006 0.000 2.368 12 S HA -0.206 4.264 4.470 -0.000 0.000 0.225 12 S C 2.174 176.771 174.600 -0.004 0.000 1.030 12 S CA 1.789 59.986 58.200 -0.006 0.000 0.999 12 S CB -0.306 62.891 63.200 -0.006 0.000 0.844 12 S HN 0.501 nan 8.310 nan 0.000 0.459 13 S N 0.714 116.412 115.700 -0.004 0.000 2.355 13 S HA -0.051 4.419 4.470 -0.000 0.000 0.222 13 S C 1.934 176.533 174.600 -0.002 0.000 1.031 13 S CA 1.302 59.500 58.200 -0.003 0.000 0.993 13 S CB -0.458 62.740 63.200 -0.002 0.000 0.859 13 S HN 0.298 nan 8.310 nan 0.000 0.453 14 V N 1.292 121.204 119.914 -0.003 0.000 2.548 14 V HA 0.045 4.165 4.120 -0.000 0.000 0.249 14 V C 2.045 178.138 176.094 -0.002 0.000 1.055 14 V CA 1.550 63.849 62.300 -0.003 0.000 1.065 14 V CB -0.442 31.380 31.823 -0.003 0.000 0.681 14 V HN 0.609 nan 8.190 nan 0.000 0.462 15 I N 0.785 121.354 120.570 -0.002 0.000 2.315 15 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 15 I C 2.579 178.697 176.117 0.001 0.000 1.117 15 I CA 1.722 63.022 61.300 -0.001 0.000 1.404 15 I CB -0.382 37.617 38.000 -0.002 0.000 1.071 15 I HN 0.519 nan 8.210 nan 0.000 0.419 16 S N 0.589 116.289 115.700 -0.000 0.000 2.481 16 S HA -0.076 4.394 4.470 -0.000 0.000 0.231 16 S C 1.906 176.507 174.600 0.002 0.000 0.996 16 S CA 0.515 58.715 58.200 0.000 0.000 0.942 16 S CB -0.314 62.885 63.200 -0.001 0.000 0.768 16 S HN 0.422 nan 8.310 nan 0.000 0.520 17 R N 0.246 120.747 120.500 0.001 0.000 2.317 17 R HA 0.376 4.716 4.340 -0.000 0.000 0.208 17 R C -0.214 176.089 176.300 0.004 0.000 0.914 17 R CA -0.157 55.945 56.100 0.002 0.000 1.060 17 R CB -0.099 30.201 30.300 -0.000 0.000 1.015 17 R HN 0.404 nan 8.270 nan 0.000 0.498 18 L N 0.638 121.864 121.223 0.006 0.000 2.416 18 L HA 0.211 4.551 4.340 -0.000 0.000 0.272 18 L C 0.907 177.789 176.870 0.020 0.000 1.161 18 L CA -0.263 54.584 54.840 0.011 0.000 0.845 18 L CB 0.939 43.005 42.059 0.012 0.000 1.119 18 L HN 0.079 nan 8.230 nan 0.000 0.464 19 G N 0.232 109.047 108.800 0.026 0.000 2.644 19 G HA2 0.224 4.184 3.960 -0.000 0.000 0.307 19 G HA3 0.224 4.184 3.960 -0.000 0.000 0.307 19 G C -1.030 173.923 174.900 0.087 0.000 1.250 19 G CA -0.570 44.560 45.100 0.051 0.000 0.996 19 G HN 0.700 nan 8.290 nan 0.000 0.489 20 H N -0.346 118.720 119.070 -0.007 0.000 3.125 20 H HA 0.059 4.615 4.556 -0.000 0.000 0.310 20 H C 1.540 176.862 175.328 -0.009 0.000 0.980 20 H CA 1.739 57.783 56.048 -0.008 0.000 1.422 20 H CB 0.422 30.180 29.762 -0.006 0.000 1.432 20 H HN 0.997 nan 8.280 nan 0.000 0.577 21 T N 0.695 115.127 114.554 -0.205 0.000 7.013 21 T HA -0.230 4.120 4.350 -0.000 0.000 0.288 21 T C 0.052 174.690 174.700 -0.103 0.000 2.146 21 T CA 0.996 62.956 62.100 -0.234 0.000 3.498 21 T CB -1.625 67.037 68.868 -0.344 0.000 1.517 21 T HN 0.678 nan 8.240 nan 0.000 1.113 22 D N 2.903 123.272 120.400 -0.052 0.000 2.400 22 D HA 0.462 5.102 4.640 -0.000 0.000 0.238 22 D C 0.999 177.281 176.300 -0.031 0.000 1.157 22 D CA 1.330 55.309 54.000 -0.035 0.000 0.889 22 D CB 1.351 42.143 40.800 -0.014 0.000 1.199 22 D HN 0.853 nan 8.370 nan 0.000 0.436 23 T N -1.146 113.386 114.554 -0.036 0.000 2.912 23 T HA 0.633 4.983 4.350 -0.000 0.000 0.288 23 T C -0.670 174.014 174.700 -0.028 0.000 1.030 23 T CA -0.967 61.111 62.100 -0.036 0.000 1.020 23 T CB 1.570 70.402 68.868 -0.060 0.000 1.056 23 T HN 0.113 nan 8.240 nan 0.000 0.480 24 L N 2.315 123.527 121.223 -0.018 0.000 2.410 24 L HA 0.700 5.040 4.340 -0.000 0.000 0.270 24 L C -1.044 175.828 176.870 0.003 0.000 0.983 24 L CA -0.847 53.988 54.840 -0.008 0.000 0.822 24 L CB 2.186 44.244 42.059 -0.002 0.000 1.285 24 L HN 0.753 nan 8.230 nan 0.000 0.409 25 V N 4.920 124.842 119.914 0.013 0.000 2.483 25 V HA 0.607 4.727 4.120 -0.000 0.000 0.295 25 V C -0.380 175.759 176.094 0.076 0.000 1.035 25 V CA -0.805 61.528 62.300 0.056 0.000 0.896 25 V CB 1.798 33.651 31.823 0.050 0.000 0.986 25 V HN 0.461 nan 8.190 nan 0.000 0.447 26 V N 4.201 124.184 119.914 0.114 0.000 2.384 26 V HA 0.544 4.664 4.120 -0.000 0.000 0.287 26 V C 0.102 176.357 176.094 0.268 0.000 1.020 26 V CA -0.396 61.952 62.300 0.080 0.000 0.850 26 V CB 1.373 33.118 31.823 -0.129 0.000 0.987 26 V HN 1.183 nan 8.190 nan 0.000 0.436 27 C N 2.622 122.072 119.300 0.250 0.000 2.913 27 C HA 0.955 5.415 4.460 -0.000 0.000 0.322 27 C C -0.120 175.028 174.990 0.262 0.000 1.292 27 C CA -0.771 58.427 59.018 0.301 0.000 1.649 27 C CB 1.564 29.444 27.740 0.233 0.000 2.139 27 C HN 0.900 nan 8.230 nan 0.000 0.475 28 D N 0.722 121.234 120.400 0.187 0.000 2.466 28 D HA 0.511 5.151 4.640 -0.000 0.000 0.262 28 D C 1.043 177.385 176.300 0.069 0.000 1.177 28 D CA -0.100 53.966 54.000 0.110 0.000 1.035 28 D CB 0.882 41.688 40.800 0.010 0.000 1.105 28 D HN 0.873 nan 8.370 nan 0.000 0.551 29 A N -0.751 122.091 122.820 0.036 0.000 2.121 29 A HA 0.184 4.504 4.320 -0.000 0.000 0.218 29 A C 1.823 179.416 177.584 0.015 0.000 1.154 29 A CA 1.249 53.301 52.037 0.026 0.000 0.679 29 A CB -0.993 18.015 19.000 0.013 0.000 0.795 29 A HN 0.658 nan 8.150 nan 0.000 0.458 30 G N -1.442 107.359 108.800 0.001 0.000 3.159 30 G HA2 0.384 4.344 3.960 -0.000 0.000 0.232 30 G HA3 0.384 4.344 3.960 -0.000 0.000 0.232 30 G C 0.257 175.171 174.900 0.024 0.000 1.116 30 G CA -0.198 44.899 45.100 -0.004 0.000 0.767 30 G HN 0.354 nan 8.290 nan 0.000 0.547 31 L N 2.992 124.248 121.223 0.055 0.000 2.455 31 L HA 0.374 4.714 4.340 -0.000 0.000 0.272 31 L C -1.679 175.242 176.870 0.085 0.000 1.174 31 L CA -1.690 53.212 54.840 0.104 0.000 0.869 31 L CB 0.437 42.593 42.059 0.162 0.000 1.130 31 L HN -0.079 nan 8.230 nan 0.000 0.474 32 P HA 0.230 nan 4.420 nan 0.000 0.275 32 P C -0.980 176.355 177.300 0.058 0.000 1.228 32 P CA -0.055 63.080 63.100 0.058 0.000 0.786 32 P CB 0.904 32.633 31.700 0.048 0.000 0.927 33 I N 3.603 124.199 120.570 0.042 0.000 2.382 33 I HA 0.260 4.430 4.170 -0.000 0.000 0.286 33 I C -2.047 174.082 176.117 0.020 0.000 1.002 33 I CA -2.380 58.941 61.300 0.035 0.000 1.135 33 I CB 1.666 39.687 38.000 0.034 0.000 1.288 33 I HN 0.188 nan 8.210 nan 0.000 0.448 34 P HA 0.119 nan 4.420 nan 0.000 0.269 34 P C -0.048 177.253 177.300 0.002 0.000 1.215 34 P CA -0.285 62.817 63.100 0.003 0.000 0.780 34 P CB 0.411 32.107 31.700 -0.006 0.000 0.898 35 N N -0.755 117.945 118.700 0.001 0.000 2.521 35 N HA -0.104 4.636 4.740 -0.000 0.000 0.188 35 N C 0.959 176.467 175.510 -0.003 0.000 1.146 35 N CA 0.543 53.594 53.050 0.001 0.000 0.893 35 N CB -0.792 37.696 38.487 0.001 0.000 0.975 35 N HN 0.322 nan 8.380 nan 0.000 0.451 36 S N -2.301 113.395 115.700 -0.006 0.000 2.607 36 S HA 0.076 4.546 4.470 -0.000 0.000 0.224 36 S C 0.497 175.090 174.600 -0.011 0.000 0.969 36 S CA -0.245 57.949 58.200 -0.010 0.000 0.927 36 S CB -0.270 62.922 63.200 -0.014 0.000 0.772 36 S HN 0.216 nan 8.310 nan 0.000 0.533 37 T N 1.145 115.694 114.554 -0.009 0.000 2.903 37 T HA 0.675 5.025 4.350 -0.000 0.000 0.299 37 T C -0.707 173.991 174.700 -0.003 0.000 1.093 37 T CA -0.361 61.734 62.100 -0.009 0.000 1.002 37 T CB 1.597 70.457 68.868 -0.013 0.000 1.127 37 T HN 0.417 nan 8.240 nan 0.000 0.488 38 A N 2.998 125.816 122.820 -0.003 0.000 2.440 38 A HA 0.556 4.876 4.320 -0.000 0.000 0.251 38 A C 0.293 177.880 177.584 0.005 0.000 1.089 38 A CA -0.202 51.835 52.037 0.000 0.000 0.779 38 A CB 0.119 19.118 19.000 -0.001 0.000 1.022 38 A HN 0.766 nan 8.150 nan 0.000 0.492 39 R N 2.855 123.359 120.500 0.007 0.000 2.229 39 R HA 0.528 4.868 4.340 -0.000 0.000 0.332 39 R C -1.435 174.871 176.300 0.010 0.000 0.989 39 R CA -0.314 55.793 56.100 0.012 0.000 0.842 39 R CB 0.338 30.645 30.300 0.013 0.000 1.119 39 R HN 0.698 nan 8.270 nan 0.000 0.456 40 I N 4.422 124.999 120.570 0.012 0.000 2.371 40 I HA 0.159 4.329 4.170 -0.000 0.000 0.282 40 I C -0.078 176.047 176.117 0.013 0.000 1.031 40 I CA -0.585 60.720 61.300 0.010 0.000 1.180 40 I CB 1.242 39.246 38.000 0.006 0.000 1.336 40 I HN 0.580 nan 8.210 nan 0.000 0.467 44 L N 2.223 123.453 121.223 0.012 0.000 2.265 44 L HA 0.601 4.941 4.340 -0.000 0.000 0.195 44 L C 0.786 177.661 176.870 0.008 0.000 1.083 44 L CA 2.535 57.380 54.840 0.008 0.000 0.798 44 L CB 0.249 42.312 42.059 0.007 0.000 0.989 44 L HN 1.027 nan 8.230 nan 0.000 0.472 45 T N -2.168 112.391 114.554 0.009 0.000 2.739 45 T HA 0.307 4.657 4.350 -0.000 0.000 0.303 45 T C -1.626 173.080 174.700 0.009 0.000 1.389 45 T CA -0.640 61.465 62.100 0.008 0.000 1.001 45 T CB 1.025 69.897 68.868 0.005 0.000 1.436 45 T HN 0.065 nan 8.240 nan 0.000 0.500 46 Q N 0.923 120.727 119.800 0.007 0.000 2.320 46 Q HA 0.385 4.725 4.340 -0.000 0.000 0.311 46 Q C 1.355 177.362 176.000 0.010 0.000 1.083 46 Q CA 1.988 57.795 55.803 0.006 0.000 1.001 46 Q CB -0.234 28.505 28.738 0.002 0.000 1.074 46 Q HN 1.178 nan 8.270 nan 0.000 0.379 47 G N 1.232 110.042 108.800 0.016 0.000 2.179 47 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.260 47 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.260 47 G C -0.183 174.730 174.900 0.023 0.000 0.977 47 G CA 0.076 45.189 45.100 0.021 0.000 0.641 47 G HN 0.532 nan 8.290 nan 0.000 0.533 48 V N 2.201 122.126 119.914 0.020 0.000 2.447 48 V HA 0.556 4.676 4.120 -0.000 0.000 0.292 48 V C -1.852 174.252 176.094 0.016 0.000 1.021 48 V CA -1.455 60.855 62.300 0.015 0.000 0.850 48 V CB 2.287 34.116 31.823 0.010 0.000 1.005 48 V HN 0.192 nan 8.190 nan 0.000 0.426 49 P HA 0.291 nan 4.420 nan 0.000 0.278 49 P C -0.058 177.260 177.300 0.030 0.000 1.258 49 P CA -0.180 62.928 63.100 0.013 0.000 0.811 49 P CB 1.343 33.043 31.700 0.000 0.000 1.063 50 S N 1.441 117.161 115.700 0.034 0.000 2.614 50 S HA 0.242 4.712 4.470 -0.000 0.000 0.265 50 S C 0.339 175.001 174.600 0.103 0.000 1.303 50 S CA -0.591 57.654 58.200 0.074 0.000 1.000 50 S CB -0.157 63.082 63.200 0.065 0.000 0.935 50 S HN 0.410 nan 8.310 nan 0.000 0.551 54 V N 0.896 120.725 119.914 -0.142 0.000 2.379 54 V HA -0.176 3.944 4.120 -0.000 0.000 0.245 54 V C 2.078 178.051 176.094 -0.201 0.000 1.044 54 V CA 1.927 64.137 62.300 -0.150 0.000 1.036 54 V CB -0.309 31.432 31.823 -0.137 0.000 0.664 54 V HN 0.147 nan 8.190 nan 0.000 0.453 55 V N 0.721 120.433 119.914 -0.337 0.000 2.332 55 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 55 V C 2.426 178.431 176.094 -0.149 0.000 1.055 55 V CA 2.438 64.564 62.300 -0.290 0.000 1.038 55 V CB -0.684 30.887 31.823 -0.420 0.000 0.651 55 V HN 0.656 nan 8.190 nan 0.000 0.450 56 D N 0.137 120.389 120.400 -0.245 0.000 2.092 56 D HA -0.153 4.487 4.640 -0.000 0.000 0.193 56 D C 2.041 178.306 176.300 -0.059 0.000 0.994 56 D CA 1.747 55.612 54.000 -0.225 0.000 0.828 56 D CB -0.213 40.408 40.800 -0.298 0.000 0.963 56 D HN 0.225 nan 8.370 nan 0.000 0.450 57 V N -0.027 119.842 119.914 -0.074 0.000 2.358 57 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 57 V C 2.772 178.851 176.094 -0.026 0.000 1.047 57 V CA 1.260 63.534 62.300 -0.043 0.000 1.035 57 V CB -0.385 31.410 31.823 -0.046 0.000 0.658 57 V HN 0.127 nan 8.190 nan 0.000 0.452 58 V N 1.078 120.972 119.914 -0.034 0.000 2.287 58 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 58 V C 2.737 178.833 176.094 0.004 0.000 1.053 58 V CA 2.688 64.976 62.300 -0.020 0.000 1.027 58 V CB -1.114 30.689 31.823 -0.033 0.000 0.646 58 V HN 0.843 nan 8.190 nan 0.000 0.447 59 T N -1.962 112.612 114.554 0.033 0.000 3.072 59 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 59 T C 1.767 176.489 174.700 0.036 0.000 1.127 59 T CA 0.741 62.876 62.100 0.058 0.000 1.107 59 T CB -0.374 68.579 68.868 0.142 0.000 0.910 59 T HN 0.463 nan 8.240 nan 0.000 0.513 60 R N 0.729 121.241 120.500 0.021 0.000 2.189 60 R HA 0.199 4.539 4.340 -0.000 0.000 0.218 60 R C 1.291 177.584 176.300 -0.012 0.000 1.074 60 R CA 0.716 56.812 56.100 -0.006 0.000 0.991 60 R CB 0.063 30.353 30.300 -0.016 0.000 0.883 60 R HN 0.579 nan 8.270 nan 0.000 0.457 64 V N 2.733 122.657 119.914 0.017 0.000 2.398 64 V HA 0.278 4.398 4.120 -0.000 0.000 0.286 64 V C 1.196 177.303 176.094 0.022 0.000 1.026 64 V CA -0.131 62.181 62.300 0.020 0.000 0.868 64 V CB 1.612 33.443 31.823 0.013 0.000 0.982 64 V HN 0.825 nan 8.190 nan 0.000 0.443 65 E N 3.943 124.164 120.200 0.036 0.000 2.447 65 E HA 0.584 4.934 4.350 -0.000 0.000 0.204 65 E C 0.411 177.027 176.600 0.027 0.000 0.977 65 E CA 0.416 56.839 56.400 0.038 0.000 0.950 65 E CB 1.060 30.805 29.700 0.075 0.000 0.975 65 E HN 0.698 nan 8.360 nan 0.000 0.496 66 A N 0.442 123.275 122.820 0.020 0.000 2.612 66 A HA 0.778 5.098 4.320 -0.000 0.000 0.293 66 A C -1.630 175.959 177.584 0.009 0.000 1.075 66 A CA -0.391 51.651 52.037 0.009 0.000 0.680 66 A CB 1.702 20.704 19.000 0.003 0.000 1.279 66 A HN 0.323 nan 8.150 nan 0.000 0.411 67 A N 0.681 123.502 122.820 0.001 0.000 2.422 67 A HA 0.798 5.118 4.320 -0.000 0.000 0.302 67 A C -1.058 176.520 177.584 -0.010 0.000 1.041 67 A CA -0.345 51.703 52.037 0.019 0.000 0.708 67 A CB 0.822 19.848 19.000 0.043 0.000 1.257 67 A HN 0.877 nan 8.150 nan 0.000 0.414 68 I N 2.230 122.825 120.570 0.041 0.000 2.474 68 I HA 0.536 4.706 4.170 -0.000 0.000 0.294 68 I C -0.790 175.470 176.117 0.238 0.000 1.005 68 I CA -0.488 60.845 61.300 0.056 0.000 1.113 68 I CB 1.762 39.789 38.000 0.045 0.000 1.289 68 I HN 0.517 nan 8.210 nan 0.000 0.436 69 L N 4.140 125.445 121.223 0.136 0.000 2.350 69 L HA 0.741 5.081 4.340 -0.000 0.000 0.260 69 L C -0.004 176.974 176.870 0.180 0.000 1.015 69 L CA -0.943 53.998 54.840 0.168 0.000 0.821 69 L CB 2.041 44.133 42.059 0.055 0.000 1.370 69 L HN 0.645 nan 8.230 nan 0.000 0.416 70 A N 0.102 122.889 122.820 -0.054 0.000 2.401 70 A HA 0.370 4.690 4.320 -0.000 0.000 0.259 70 A C 1.031 178.602 177.584 -0.020 0.000 1.103 70 A CA -0.164 51.846 52.037 -0.044 0.000 0.789 70 A CB 0.422 19.306 19.000 -0.194 0.000 1.035 70 A HN 0.862 nan 8.150 nan 0.000 0.491 71 T N 1.871 116.422 114.554 -0.005 0.000 2.737 71 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 71 T C 1.413 175.937 174.700 -0.293 0.000 1.040 71 T CA 2.271 64.299 62.100 -0.119 0.000 1.142 71 T CB -0.240 68.562 68.868 -0.112 0.000 0.861 71 T HN 0.808 nan 8.240 nan 0.000 0.456 72 E N 0.631 120.573 120.200 -0.430 0.000 2.267 72 E HA -0.016 4.334 4.350 -0.000 0.000 0.197 72 E C 1.892 178.174 176.600 -0.530 0.000 0.998 72 E CA 0.318 56.326 56.400 -0.653 0.000 0.830 72 E CB -0.477 28.392 29.700 -1.385 0.000 0.751 72 E HN 0.509 nan 8.360 nan 0.000 0.491 73 I N 0.673 120.994 120.570 -0.415 0.000 2.361 73 I HA -0.331 3.839 4.170 -0.000 0.000 0.251 73 I C 1.663 177.583 176.117 -0.328 0.000 1.133 73 I CA 1.234 62.368 61.300 -0.276 0.000 1.413 73 I CB 0.093 37.951 38.000 -0.237 0.000 1.073 73 I HN 0.053 nan 8.210 nan 0.000 0.424 74 K N 0.029 120.158 120.400 -0.453 0.000 2.009 74 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 74 K C 2.088 178.585 176.600 -0.171 0.000 1.049 74 K CA 1.457 57.505 56.287 -0.398 0.000 0.929 74 K CB -0.214 32.053 32.500 -0.387 0.000 0.714 74 K HN 0.404 nan 8.250 nan 0.000 0.440 75 Q N 0.239 119.938 119.800 -0.169 0.000 2.163 75 Q HA -0.057 4.283 4.340 -0.000 0.000 0.198 75 Q C 1.843 177.801 176.000 -0.070 0.000 0.954 75 Q CA 1.148 56.889 55.803 -0.103 0.000 0.851 75 Q CB 0.356 29.029 28.738 -0.109 0.000 0.928 75 Q HN 0.475 nan 8.270 nan 0.000 0.459 76 Q N -0.490 119.264 119.800 -0.077 0.000 2.352 76 Q HA 0.097 4.437 4.340 -0.000 0.000 0.212 76 Q C 0.372 176.374 176.000 0.002 0.000 0.888 76 Q CA 0.152 55.947 55.803 -0.014 0.000 0.934 76 Q CB 0.629 29.396 28.738 0.048 0.000 1.093 76 Q HN 0.053 nan 8.270 nan 0.000 0.523 77 N N 0.290 118.979 118.700 -0.019 0.000 2.636 77 N HA 0.115 4.855 4.740 -0.000 0.000 0.287 77 N C -2.276 173.248 175.510 0.023 0.000 1.817 77 N CA -1.375 51.669 53.050 -0.010 0.000 0.842 77 N CB 0.889 39.358 38.487 -0.031 0.000 1.353 77 N HN -0.113 nan 8.380 nan 0.000 0.500 78 P HA -0.174 nan 4.420 nan 0.000 0.217 78 P C 1.301 178.658 177.300 0.095 0.000 1.150 78 P CA 1.134 64.290 63.100 0.094 0.000 0.832 78 P CB 0.555 32.289 31.700 0.057 0.000 0.787 79 Q N 0.411 120.242 119.800 0.052 0.000 2.030 79 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 79 Q C 2.194 178.226 176.000 0.053 0.000 0.986 79 Q CA 1.625 57.452 55.803 0.041 0.000 0.843 79 Q CB -1.429 27.324 28.738 0.024 0.000 0.904 79 Q HN 0.197 nan 8.270 nan 0.000 0.420 80 L N -0.263 120.989 121.223 0.047 0.000 2.056 80 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 80 L C 2.582 179.515 176.870 0.105 0.000 1.078 80 L CA 1.878 56.745 54.840 0.045 0.000 0.749 80 L CB -0.559 41.472 42.059 -0.047 0.000 0.901 80 L HN 0.539 nan 8.230 nan 0.000 0.433 81 H N -0.506 118.567 119.070 0.004 0.000 2.289 81 H HA -0.202 4.354 4.556 -0.000 0.000 0.296 81 H C 1.922 177.295 175.328 0.076 0.000 1.091 81 H CA 1.919 57.995 56.048 0.046 0.000 1.274 81 H CB 0.315 30.099 29.762 0.037 0.000 1.364 81 H HN 0.416 nan 8.280 nan 0.000 0.490 82 E N -0.118 120.064 120.200 -0.029 0.000 2.031 82 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 82 E C 2.292 178.888 176.600 -0.007 0.000 0.994 82 E CA 1.557 57.909 56.400 -0.080 0.000 0.800 82 E CB -0.553 29.134 29.700 -0.022 0.000 0.752 82 E HN 0.527 nan 8.360 nan 0.000 0.447 83 T N 2.198 116.780 114.554 0.047 0.000 2.759 83 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 83 T C 1.913 176.690 174.700 0.129 0.000 1.042 83 T CA 1.063 63.212 62.100 0.081 0.000 1.140 83 T CB -0.267 68.654 68.868 0.088 0.000 0.864 83 T HN 0.014 nan 8.240 nan 0.000 0.455 84 L N 0.716 122.031 121.223 0.154 0.000 2.044 84 L HA 0.131 4.471 4.340 -0.000 0.000 0.205 84 L C 2.141 179.106 176.870 0.159 0.000 1.075 84 L CA 1.474 56.450 54.840 0.225 0.000 0.747 84 L CB -0.666 41.574 42.059 0.302 0.000 0.903 84 L HN 0.233 nan 8.230 nan 0.000 0.435 85 L N -1.152 120.105 121.223 0.056 0.000 2.046 85 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 85 L C 2.324 179.211 176.870 0.027 0.000 1.077 85 L CA 1.745 56.591 54.840 0.010 0.000 0.747 85 L CB -1.134 40.870 42.059 -0.093 0.000 0.896 85 L HN 0.278 nan 8.230 nan 0.000 0.432 86 T N -2.112 112.466 114.554 0.041 0.000 2.746 86 T HA -0.264 4.086 4.350 -0.000 0.000 0.267 86 T C 1.829 176.580 174.700 0.085 0.000 1.039 86 T CA 1.755 63.886 62.100 0.051 0.000 1.142 86 T CB -0.362 68.539 68.868 0.056 0.000 0.866 86 T HN 0.422 nan 8.240 nan 0.000 0.444 87 H N 1.150 120.245 119.070 0.042 0.000 2.353 87 H HA 0.092 4.648 4.556 -0.000 0.000 0.300 87 H C 1.993 177.352 175.328 0.052 0.000 1.090 87 H CA 1.282 57.361 56.048 0.052 0.000 1.327 87 H CB -0.630 29.168 29.762 0.059 0.000 1.383 87 H HN 0.255 nan 8.280 nan 0.000 0.508 88 L N 0.023 121.191 121.223 -0.091 0.000 2.131 88 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 88 L C 2.614 179.421 176.870 -0.104 0.000 1.092 88 L CA 1.571 56.333 54.840 -0.131 0.000 0.759 88 L CB -0.390 41.662 42.059 -0.010 0.000 0.903 88 L HN 0.444 nan 8.230 nan 0.000 0.435 89 E N -0.171 119.994 120.200 -0.059 0.000 2.077 89 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 89 E C 2.226 178.783 176.600 -0.071 0.000 0.989 89 E CA 1.198 57.570 56.400 -0.048 0.000 0.800 89 E CB 0.087 29.772 29.700 -0.024 0.000 0.746 89 E HN 0.534 nan 8.360 nan 0.000 0.452 90 Q N 0.014 119.770 119.800 -0.074 0.000 2.119 90 Q HA -0.149 4.191 4.340 -0.000 0.000 0.201 90 Q C 2.228 178.198 176.000 -0.050 0.000 0.972 90 Q CA 0.699 56.458 55.803 -0.075 0.000 0.847 90 Q CB -0.016 28.735 28.738 0.022 0.000 0.903 90 Q HN 0.200 nan 8.270 nan 0.000 0.433 91 L N 1.472 122.631 121.223 -0.107 0.000 2.017 91 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 91 L C 2.506 179.366 176.870 -0.017 0.000 1.073 91 L CA 2.050 56.852 54.840 -0.063 0.000 0.745 91 L CB -0.669 41.247 42.059 -0.238 0.000 0.894 91 L HN 0.283 nan 8.230 nan 0.000 0.432 92 Q N -1.406 118.361 119.800 -0.054 0.000 2.124 92 Q HA -0.269 4.071 4.340 -0.000 0.000 0.202 92 Q C 2.010 177.989 176.000 -0.036 0.000 0.977 92 Q CA 1.838 57.621 55.803 -0.034 0.000 0.850 92 Q CB -0.547 28.170 28.738 -0.034 0.000 0.901 92 Q HN 0.657 nan 8.270 nan 0.000 0.429 93 Q N -0.149 119.605 119.800 -0.077 0.000 2.020 93 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 93 Q C 2.211 178.145 176.000 -0.110 0.000 0.982 93 Q CA 1.481 57.213 55.803 -0.118 0.000 0.838 93 Q CB -0.120 28.504 28.738 -0.190 0.000 0.899 93 Q HN 0.604 nan 8.270 nan 0.000 0.423 94 H N 0.611 119.663 119.070 -0.029 0.000 2.319 94 H HA -0.145 4.411 4.556 0.000 0.000 0.297 94 H C 1.952 177.267 175.328 -0.021 0.000 1.097 94 H CA 1.532 57.567 56.048 -0.022 0.000 1.285 94 H CB 0.028 29.777 29.762 -0.022 0.000 1.368 94 H HN 0.377 nan 8.280 nan 0.000 0.495 95 Q N -0.597 119.260 119.800 0.094 0.000 2.297 95 Q HA 0.033 4.373 4.340 -0.000 0.000 0.204 95 Q C 1.150 177.161 176.000 0.018 0.000 0.962 95 Q CA 0.573 56.402 55.803 0.043 0.000 0.879 95 Q CB 0.453 29.204 28.738 0.022 0.000 0.947 95 Q HN 0.656 nan 8.270 nan 0.000 0.462 96 G N 2.197 111.001 108.800 0.007 0.000 2.160 96 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 96 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 96 G C -0.173 174.722 174.900 -0.008 0.000 1.022 96 G CA 0.509 45.606 45.100 -0.005 0.000 0.741 96 G HN 0.464 nan 8.290 nan 0.000 0.508 97 N N -1.370 117.325 118.700 -0.009 0.000 3.343 97 N HA 0.764 5.504 4.740 -0.000 0.000 0.330 97 N C -0.928 174.576 175.510 -0.010 0.000 1.560 97 N CA -0.026 53.019 53.050 -0.008 0.000 0.752 97 N CB 1.359 39.842 38.487 -0.005 0.000 1.863 97 N HN 0.290 nan 8.380 nan 0.000 0.636 98 T N 0.231 114.782 114.554 -0.005 0.000 2.906 98 T HA 0.517 4.867 4.350 -0.000 0.000 0.302 98 T C -0.794 173.906 174.700 0.000 0.000 1.002 98 T CA -0.635 61.462 62.100 -0.004 0.000 0.988 98 T CB -0.328 68.539 68.868 -0.002 0.000 0.972 98 T HN 0.400 nan 8.240 nan 0.000 0.447 99 I N 5.304 125.871 120.570 -0.004 0.000 2.379 99 I HA 0.284 4.454 4.170 -0.000 0.000 0.290 99 I C 0.723 176.841 176.117 0.002 0.000 1.063 99 I CA -0.500 60.800 61.300 -0.001 0.000 1.351 99 I CB 0.754 38.749 38.000 -0.008 0.000 1.410 99 I HN 0.418 nan 8.210 nan 0.000 0.505 100 K N 7.319 127.722 120.400 0.005 0.000 2.339 100 K HA 0.387 4.707 4.320 -0.000 0.000 0.286 100 K C -0.886 175.704 176.600 -0.016 0.000 1.050 100 K CA -0.332 55.956 56.287 0.002 0.000 0.956 100 K CB 0.641 33.145 32.500 0.006 0.000 0.990 100 K HN 0.456 nan 8.250 nan 0.000 0.475 101 I N 3.320 123.875 120.570 -0.026 0.000 2.377 101 I HA 0.177 4.347 4.170 -0.000 0.000 0.293 101 I C -0.329 175.695 176.117 -0.155 0.000 0.987 101 I CA -0.028 61.212 61.300 -0.099 0.000 1.185 101 I CB 1.956 39.908 38.000 -0.080 0.000 1.341 101 I HN 0.722 nan 8.210 nan 0.000 0.455 102 S N 4.293 119.825 115.700 -0.280 0.000 2.618 102 S HA 0.750 5.220 4.470 -0.000 0.000 0.277 102 S C -1.376 172.956 174.600 -0.446 0.000 1.138 102 S CA -0.844 57.213 58.200 -0.237 0.000 0.844 102 S CB 1.442 64.615 63.200 -0.045 0.000 1.127 102 S HN 0.340 nan 8.310 nan 0.000 0.474 103 Y N 0.476 120.819 120.300 0.072 0.000 2.425 103 Y HA 0.724 5.274 4.550 -0.000 0.000 0.344 103 Y C 0.667 176.605 175.900 0.063 0.000 0.969 103 Y CA -0.458 57.681 58.100 0.065 0.000 1.052 103 Y CB 2.523 40.996 38.460 0.022 0.000 1.215 103 Y HN 1.054 nan 8.280 nan 0.000 0.451 104 T N -2.655 112.034 114.554 0.225 0.000 2.838 104 T HA 0.539 4.889 4.350 -0.000 0.000 0.292 104 T C -0.149 174.640 174.700 0.147 0.000 1.113 104 T CA -0.969 61.228 62.100 0.162 0.000 1.008 104 T CB 1.199 70.154 68.868 0.144 0.000 1.259 104 T HN 0.650 nan 8.240 nan 0.000 0.520 105 T N -0.900 113.718 114.554 0.107 0.000 2.903 105 T HA 0.125 4.475 4.350 -0.000 0.000 0.314 105 T C 1.072 175.869 174.700 0.162 0.000 1.078 105 T CA 0.258 62.413 62.100 0.091 0.000 1.114 105 T CB 0.308 69.217 68.868 0.068 0.000 0.987 105 T HN 0.861 nan 8.240 nan 0.000 0.548 106 H N 0.814 119.904 119.070 0.033 0.000 2.387 106 H HA -0.056 4.500 4.556 -0.000 0.000 0.299 106 H C 1.935 177.373 175.328 0.183 0.000 1.099 106 H CA 2.170 58.278 56.048 0.099 0.000 1.315 106 H CB -0.146 29.673 29.762 0.094 0.000 1.380 106 H HN 0.747 nan 8.280 nan 0.000 0.513 107 E N 0.078 120.329 120.200 0.084 0.000 2.085 107 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 107 E C 2.282 178.894 176.600 0.020 0.000 0.994 107 E CA 1.366 57.776 56.400 0.017 0.000 0.801 107 E CB -0.270 29.458 29.700 0.048 0.000 0.743 107 E HN 0.514 nan 8.360 nan 0.000 0.453 108 Q N -0.658 119.181 119.800 0.065 0.000 2.123 108 Q HA -0.063 4.277 4.340 -0.000 0.000 0.199 108 Q C 1.965 178.006 176.000 0.069 0.000 0.966 108 Q CA 1.147 56.984 55.803 0.057 0.000 0.845 108 Q CB -0.614 28.163 28.738 0.064 0.000 0.907 108 Q HN 0.344 nan 8.270 nan 0.000 0.439 109 F N 0.934 120.865 119.950 -0.033 0.000 2.065 109 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 109 F C 1.825 177.585 175.800 -0.067 0.000 1.112 109 F CA 1.991 59.976 58.000 -0.024 0.000 1.212 109 F CB -0.038 38.980 39.000 0.029 0.000 0.975 109 F HN 0.037 nan 8.300 nan 0.000 0.476 110 K N 0.149 120.602 120.400 0.088 0.000 2.103 110 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 110 K C 2.080 178.642 176.600 -0.062 0.000 1.048 110 K CA 1.778 58.059 56.287 -0.010 0.000 0.930 110 K CB -0.171 32.281 32.500 -0.079 0.000 0.716 110 K HN 0.243 nan 8.250 nan 0.000 0.444 111 K N 0.611 120.978 120.400 -0.054 0.000 2.026 111 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 111 K C 2.007 178.552 176.600 -0.091 0.000 1.048 111 K CA 1.160 57.414 56.287 -0.056 0.000 0.929 111 K CB -0.099 32.381 32.500 -0.033 0.000 0.713 111 K HN 0.074 nan 8.250 nan 0.000 0.439 112 L N 0.887 122.027 121.223 -0.139 0.000 2.131 112 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 112 L C 2.549 179.294 176.870 -0.208 0.000 1.092 112 L CA 1.539 56.272 54.840 -0.179 0.000 0.759 112 L CB -0.962 40.961 42.059 -0.228 0.000 0.903 112 L HN 0.411 nan 8.230 nan 0.000 0.435 113 T N -2.842 111.560 114.554 -0.253 0.000 2.929 113 T HA -0.133 4.217 4.350 -0.000 0.000 0.271 113 T C 1.858 176.498 174.700 -0.099 0.000 1.085 113 T CA 0.865 62.851 62.100 -0.190 0.000 1.125 113 T CB -0.333 68.451 68.868 -0.140 0.000 0.874 113 T HN 0.330 nan 8.240 nan 0.000 0.494 114 A N 1.831 124.602 122.820 -0.081 0.000 2.070 114 A HA -0.045 4.275 4.320 -0.000 0.000 0.220 114 A C 1.913 179.467 177.584 -0.050 0.000 1.159 114 A CA 1.409 53.415 52.037 -0.052 0.000 0.656 114 A CB -0.397 18.578 19.000 -0.042 0.000 0.800 114 A HN 0.490 nan 8.150 nan 0.000 0.453 115 D N -0.379 119.981 120.400 -0.066 0.000 2.349 115 D HA 0.075 4.715 4.640 -0.000 0.000 0.214 115 D C 0.980 177.246 176.300 -0.057 0.000 1.063 115 D CA 0.720 54.685 54.000 -0.058 0.000 0.847 115 D CB 0.113 40.875 40.800 -0.064 0.000 0.933 115 D HN 0.512 nan 8.370 nan 0.000 0.513 116 S N 0.005 115.666 115.700 -0.063 0.000 2.614 116 S HA 0.113 4.583 4.470 -0.000 0.000 0.265 116 S C 1.251 175.830 174.600 -0.035 0.000 1.303 116 S CA -0.468 57.700 58.200 -0.054 0.000 1.000 116 S CB 1.848 65.011 63.200 -0.061 0.000 0.935 116 S HN -0.152 nan 8.310 nan 0.000 0.551 117 Q N 0.326 120.109 119.800 -0.027 0.000 2.187 117 Q HA 0.307 4.647 4.340 -0.000 0.000 0.199 117 Q C 0.648 176.640 176.000 -0.013 0.000 0.957 117 Q CA 1.192 56.985 55.803 -0.018 0.000 0.857 117 Q CB -0.276 28.453 28.738 -0.014 0.000 0.929 117 Q HN 0.896 nan 8.270 nan 0.000 0.453 118 A N -0.508 122.306 122.820 -0.011 0.000 2.605 118 A HA 0.555 4.875 4.320 -0.000 0.000 0.294 118 A C -1.389 176.197 177.584 0.002 0.000 1.062 118 A CA -0.608 51.427 52.037 -0.003 0.000 0.682 118 A CB 1.515 20.514 19.000 -0.001 0.000 1.278 118 A HN -0.074 nan 8.150 nan 0.000 0.410 119 V N 2.341 122.262 119.914 0.012 0.000 2.357 119 V HA 0.389 4.509 4.120 -0.000 0.000 0.284 119 V C -0.363 175.749 176.094 0.031 0.000 1.018 119 V CA -0.160 62.158 62.300 0.030 0.000 0.841 119 V CB 1.169 33.017 31.823 0.042 0.000 0.991 119 V HN 0.643 nan 8.190 nan 0.000 0.437 120 I N 5.331 125.921 120.570 0.032 0.000 2.297 120 I HA 0.438 4.608 4.170 -0.000 0.000 0.291 120 I C 0.550 176.692 176.117 0.042 0.000 1.033 120 I CA -0.255 61.059 61.300 0.023 0.000 1.253 120 I CB 0.650 38.651 38.000 0.002 0.000 1.396 120 I HN 0.533 nan 8.210 nan 0.000 0.476 121 R N 5.642 126.167 120.500 0.042 0.000 2.234 121 R HA 0.328 4.668 4.340 -0.000 0.000 0.324 121 R C 0.162 176.492 176.300 0.050 0.000 1.054 121 R CA -0.221 55.914 56.100 0.058 0.000 0.912 121 R CB 1.022 31.352 30.300 0.050 0.000 1.030 121 R HN 0.833 nan 8.270 nan 0.000 0.455 122 S N 2.221 117.965 115.700 0.074 0.000 2.713 122 S HA 0.335 4.805 4.470 -0.000 0.000 0.277 122 S C 0.997 175.636 174.600 0.066 0.000 1.168 122 S CA -0.429 57.812 58.200 0.068 0.000 0.994 122 S CB 1.662 64.929 63.200 0.111 0.000 1.054 122 S HN 0.686 nan 8.310 nan 0.000 0.555 123 G N -0.698 108.135 108.800 0.055 0.000 3.088 123 G HA2 0.162 4.122 3.960 -0.000 0.000 0.212 123 G HA3 0.162 4.122 3.960 -0.000 0.000 0.212 123 G C 0.205 175.133 174.900 0.047 0.000 1.173 123 G CA -0.237 44.888 45.100 0.042 0.000 0.779 123 G HN 0.755 nan 8.290 nan 0.000 0.540 124 E N -0.344 119.902 120.200 0.077 0.000 2.415 124 E HA 0.169 4.519 4.350 -0.000 0.000 0.263 124 E C 0.665 177.275 176.600 0.017 0.000 0.995 124 E CA -0.051 56.389 56.400 0.067 0.000 0.915 124 E CB 0.441 30.217 29.700 0.126 0.000 0.951 124 E HN 0.044 nan 8.360 nan 0.000 0.449 125 C N 3.446 122.742 119.300 -0.007 0.000 3.070 125 C HA 0.192 4.652 4.460 -0.000 0.000 0.280 125 C C 0.608 175.561 174.990 -0.063 0.000 1.264 125 C CA 0.383 59.381 59.018 -0.033 0.000 1.690 125 C CB -1.204 26.522 27.740 -0.024 0.000 2.049 125 C HN 0.784 nan 8.230 nan 0.000 0.636 126 S N 2.294 117.954 115.700 -0.066 0.000 2.589 126 S HA 0.339 4.809 4.470 -0.000 0.000 0.265 126 S C -2.861 171.652 174.600 -0.145 0.000 1.342 126 S CA -0.518 57.628 58.200 -0.089 0.000 1.005 126 S CB -0.095 63.059 63.200 -0.077 0.000 0.909 126 S HN 0.184 nan 8.310 nan 0.000 0.555 127 P HA 0.273 nan 4.420 nan 0.000 0.275 127 P C -0.761 176.415 177.300 -0.207 0.000 1.227 127 P CA -0.131 62.811 63.100 -0.264 0.000 0.781 127 P CB -0.337 31.265 31.700 -0.163 0.000 0.906 128 Y N -0.414 119.729 120.300 -0.262 0.000 3.825 128 Y HA -0.231 4.319 4.550 -0.000 0.000 0.221 128 Y C 0.894 176.589 175.900 -0.343 0.000 1.195 128 Y CA 0.630 58.528 58.100 -0.336 0.000 1.699 128 Y CB -2.604 35.644 38.460 -0.354 0.000 1.531 128 Y HN 0.450 nan 8.280 nan 0.000 0.640 129 A N 1.025 123.679 122.820 -0.278 0.000 3.063 129 A HA 0.435 4.755 4.320 -0.000 0.000 0.263 129 A C 0.248 177.611 177.584 -0.368 0.000 1.736 129 A CA -0.200 51.496 52.037 -0.569 0.000 1.408 129 A CB -0.350 18.327 19.000 -0.538 0.000 1.108 129 A HN 0.363 nan 8.150 nan 0.000 0.621 130 N N -0.019 118.581 118.700 -0.167 0.000 2.260 130 N HA 0.482 5.222 4.740 -0.000 0.000 0.293 130 N C -1.720 174.004 175.510 0.356 0.000 1.058 130 N CA -0.328 52.846 53.050 0.208 0.000 0.824 130 N CB 2.401 40.913 38.487 0.041 0.000 1.551 130 N HN 0.178 nan 8.380 nan 0.000 0.475 131 V N 2.585 122.888 119.914 0.648 0.000 2.760 131 V HA 0.546 4.666 4.120 -0.000 0.000 0.309 131 V C -1.044 175.306 176.094 0.427 0.000 1.077 131 V CA -0.716 61.922 62.300 0.564 0.000 0.910 131 V CB 1.930 34.038 31.823 0.475 0.000 1.008 131 V HN 0.554 nan 8.190 nan 0.000 0.424 132 I N 7.210 127.957 120.570 0.296 0.000 2.304 132 I HA 0.378 4.548 4.170 -0.000 0.000 0.291 132 I C -0.401 175.750 176.117 0.057 0.000 1.018 132 I CA -0.264 61.066 61.300 0.049 0.000 1.260 132 I CB 1.199 39.108 38.000 -0.150 0.000 1.390 132 I HN 0.373 nan 8.210 nan 0.000 0.475 133 L N 6.260 127.507 121.223 0.041 0.000 2.289 133 L HA 0.433 4.773 4.340 -0.000 0.000 0.285 133 L C -0.647 176.227 176.870 0.008 0.000 1.049 133 L CA -0.540 54.319 54.840 0.032 0.000 0.804 133 L CB 1.378 43.457 42.059 0.033 0.000 1.195 133 L HN 0.626 nan 8.230 nan 0.000 0.428 134 C N 2.878 122.183 119.300 0.007 0.000 2.303 134 C HA 0.679 5.139 4.460 -0.000 0.000 0.326 134 C C 0.850 175.854 174.990 0.024 0.000 1.285 134 C CA -1.074 57.944 59.018 0.000 0.000 1.675 134 C CB 0.636 28.369 27.740 -0.012 0.000 2.289 134 C HN 0.863 nan 8.230 nan 0.000 0.512 135 A N 2.853 125.691 122.820 0.031 0.000 2.450 135 A HA 0.730 5.050 4.320 -0.000 0.000 0.255 135 A C 0.487 178.155 177.584 0.140 0.000 1.096 135 A CA 0.347 52.421 52.037 0.061 0.000 0.778 135 A CB -0.052 18.979 19.000 0.052 0.000 1.031 135 A HN 1.459 nan 8.150 nan 0.000 0.494 136 G N -0.033 108.842 108.800 0.126 0.000 2.616 136 G HA2 0.643 4.603 3.960 -0.000 0.000 0.294 136 G HA3 0.643 4.603 3.960 -0.000 0.000 0.294 136 G C -0.844 174.068 174.900 0.019 0.000 1.489 136 G CA 0.195 45.389 45.100 0.156 0.000 0.836 136 G HN 1.977 nan 8.290 nan 0.000 0.527 137 V N 0.000 119.869 119.914 -0.075 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 137 V CA 0.000 62.258 62.300 -0.070 0.000 1.235 137 V CB 0.000 31.783 31.823 -0.066 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556