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_O DATA FIRST_RESID -1 DATA SEQUENCE NAXKKGTVLN SEISSVISRL GHTDTLVVCD AGLPIPNSTA RIDXALTQGV DATA SEQUENCE PSFXQVVDVV TREXQVEAAI LATEIKQQNP QLHETLLTHL EQLQQHQGNT DATA SEQUENCE IKISYTTHEQ FKKLTADSQA VIRSGECSPY ANVILCAGVT 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 0.000 175.510 175.510 -0.001 0.000 1.280 -1 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 -1 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 3 K N 1.752 122.154 120.400 0.002 0.000 2.326 3 K HA 0.541 4.861 4.320 0.000 0.000 0.275 3 K C 0.395 176.997 176.600 0.003 0.000 1.018 3 K CA 1.019 57.307 56.287 0.003 0.000 0.962 3 K CB 1.132 33.634 32.500 0.004 0.000 0.953 3 K HN 0.883 nan 8.250 nan 0.000 0.475 4 G N 0.195 108.997 108.800 0.003 0.000 2.466 4 G HA2 -0.221 3.739 3.960 0.000 0.000 0.316 4 G HA3 -0.221 3.739 3.960 0.000 0.000 0.316 4 G C 0.308 175.208 174.900 -0.001 0.000 1.270 4 G CA -0.178 44.924 45.100 0.003 0.000 0.982 4 G HN 0.609 nan 8.290 nan 0.000 0.506 5 T N -3.260 111.293 114.554 -0.002 0.000 3.004 5 T HA 0.434 4.784 4.350 0.000 0.000 0.266 5 T C 0.694 175.389 174.700 -0.009 0.000 0.986 5 T CA 1.017 63.113 62.100 -0.007 0.000 0.902 5 T CB 0.500 69.362 68.868 -0.010 0.000 1.118 5 T HN 1.297 nan 8.240 nan 0.000 0.522 6 V N 3.467 123.377 119.914 -0.006 0.000 2.299 6 V HA 0.366 4.486 4.120 0.000 0.000 0.255 6 V C 1.181 177.272 176.094 -0.005 0.000 1.100 6 V CA -0.286 62.010 62.300 -0.007 0.000 0.938 6 V CB 0.096 31.916 31.823 -0.005 0.000 1.139 6 V HN 0.447 nan 8.190 nan 0.000 0.490 7 L N 1.976 123.196 121.223 -0.006 0.000 2.307 7 L HA 0.147 4.487 4.340 0.000 0.000 0.211 7 L C 1.507 178.374 176.870 -0.004 0.000 1.099 7 L CA 0.354 55.191 54.840 -0.005 0.000 0.816 7 L CB -0.043 42.013 42.059 -0.005 0.000 0.952 7 L HN 0.644 nan 8.230 nan 0.000 0.455 8 N N 0.744 119.441 118.700 -0.005 0.000 2.483 8 N HA -0.074 4.666 4.740 0.000 0.000 0.264 8 N C 1.181 176.690 175.510 -0.002 0.000 1.197 8 N CA 0.439 53.487 53.050 -0.004 0.000 0.927 8 N CB 1.402 39.886 38.487 -0.004 0.000 1.065 8 N HN 0.097 nan 8.380 nan 0.000 0.461 9 S N 3.414 119.113 115.700 -0.001 0.000 2.368 9 S HA -0.101 4.369 4.470 0.000 0.000 0.224 9 S C 1.255 175.855 174.600 0.000 0.000 1.029 9 S CA 0.657 58.857 58.200 0.000 0.000 0.988 9 S CB -0.029 63.171 63.200 0.000 0.000 0.838 9 S HN 0.600 nan 8.310 nan 0.000 0.462 10 E N 1.617 121.818 120.200 0.001 0.000 2.072 10 E HA 0.067 4.417 4.350 0.000 0.000 0.191 10 E C 2.138 178.739 176.600 0.001 0.000 0.985 10 E CA 0.887 57.288 56.400 0.001 0.000 0.801 10 E CB -0.515 29.186 29.700 0.002 0.000 0.750 10 E HN 0.613 nan 8.360 nan 0.000 0.452 11 I N 1.052 121.622 120.570 -0.000 0.000 2.226 11 I HA -0.247 3.923 4.170 0.000 0.000 0.245 11 I C 2.349 178.466 176.117 -0.001 0.000 1.100 11 I CA 0.920 62.219 61.300 -0.002 0.000 1.374 11 I CB -0.229 37.768 38.000 -0.005 0.000 1.057 11 I HN -0.051 nan 8.210 nan 0.000 0.413 12 S N 0.002 115.702 115.700 -0.000 0.000 2.370 12 S HA -0.231 4.239 4.470 0.000 0.000 0.226 12 S C 2.186 176.787 174.600 0.002 0.000 1.033 12 S CA 1.861 60.061 58.200 0.001 0.000 1.011 12 S CB -0.374 62.826 63.200 0.001 0.000 0.852 12 S HN 0.497 nan 8.310 nan 0.000 0.457 13 S N 0.621 116.322 115.700 0.002 0.000 2.356 13 S HA -0.074 4.396 4.470 0.000 0.000 0.223 13 S C 1.953 176.555 174.600 0.002 0.000 1.032 13 S CA 1.348 59.549 58.200 0.002 0.000 1.005 13 S CB -0.521 62.680 63.200 0.002 0.000 0.867 13 S HN 0.298 nan 8.310 nan 0.000 0.449 14 V N 1.501 121.416 119.914 0.002 0.000 2.427 14 V HA -0.049 4.071 4.120 0.000 0.000 0.248 14 V C 2.135 178.231 176.094 0.003 0.000 1.051 14 V CA 1.856 64.157 62.300 0.002 0.000 1.048 14 V CB -0.444 31.380 31.823 0.002 0.000 0.666 14 V HN 0.607 nan 8.190 nan 0.000 0.456 15 I N 0.738 121.310 120.570 0.004 0.000 2.226 15 I HA -0.191 3.979 4.170 0.000 0.000 0.245 15 I C 2.550 178.671 176.117 0.007 0.000 1.100 15 I CA 1.870 63.174 61.300 0.006 0.000 1.374 15 I CB -0.419 37.584 38.000 0.005 0.000 1.057 15 I HN 0.544 nan 8.210 nan 0.000 0.413 16 S N 0.459 116.162 115.700 0.006 0.000 2.555 16 S HA -0.058 4.412 4.470 0.000 0.000 0.230 16 S C 1.813 176.417 174.600 0.006 0.000 0.978 16 S CA 0.502 58.706 58.200 0.006 0.000 0.934 16 S CB -0.244 62.959 63.200 0.004 0.000 0.766 16 S HN 0.428 nan 8.310 nan 0.000 0.533 17 R N -0.043 120.460 120.500 0.006 0.000 2.397 17 R HA 0.406 4.746 4.340 0.000 0.000 0.241 17 R C -0.318 175.987 176.300 0.008 0.000 0.914 17 R CA -0.204 55.899 56.100 0.006 0.000 1.071 17 R CB 0.143 30.446 30.300 0.004 0.000 1.116 17 R HN 0.391 nan 8.270 nan 0.000 0.524 18 L N 0.912 122.141 121.223 0.010 0.000 2.416 18 L HA 0.218 4.558 4.340 0.000 0.000 0.272 18 L C 0.859 177.743 176.870 0.024 0.000 1.161 18 L CA -0.209 54.639 54.840 0.015 0.000 0.845 18 L CB 1.003 43.072 42.059 0.017 0.000 1.119 18 L HN 0.085 nan 8.230 nan 0.000 0.464 19 G N 0.581 109.399 108.800 0.030 0.000 2.597 19 G HA2 0.221 4.181 3.960 0.000 0.000 0.317 19 G HA3 0.221 4.181 3.960 0.000 0.000 0.317 19 G C -0.978 173.977 174.900 0.092 0.000 1.230 19 G CA -0.566 44.566 45.100 0.053 0.000 0.996 19 G HN 0.699 nan 8.290 nan 0.000 0.490 20 H N -0.316 118.750 119.070 -0.006 0.000 3.125 20 H HA 0.046 4.602 4.556 0.000 0.000 0.310 20 H C 1.570 176.892 175.328 -0.009 0.000 0.980 20 H CA 1.745 57.788 56.048 -0.007 0.000 1.422 20 H CB 0.430 30.188 29.762 -0.006 0.000 1.432 20 H HN 1.000 nan 8.280 nan 0.000 0.577 21 T N 0.678 115.129 114.554 -0.172 0.000 7.013 21 T HA -0.232 4.118 4.350 0.000 0.000 0.288 21 T C 0.062 174.707 174.700 -0.093 0.000 2.146 21 T CA 0.981 62.953 62.100 -0.213 0.000 3.498 21 T CB -1.609 67.071 68.868 -0.312 0.000 1.517 21 T HN 0.670 nan 8.240 nan 0.000 1.113 22 D N 2.895 123.269 120.400 -0.043 0.000 2.423 22 D HA 0.474 5.114 4.640 0.000 0.000 0.238 22 D C 0.996 177.281 176.300 -0.026 0.000 1.142 22 D CA 1.354 55.337 54.000 -0.028 0.000 0.884 22 D CB 1.380 42.175 40.800 -0.008 0.000 1.199 22 D HN 0.858 nan 8.370 nan 0.000 0.438 23 T N -1.125 113.410 114.554 -0.033 0.000 2.932 23 T HA 0.652 5.002 4.350 0.000 0.000 0.289 23 T C -0.756 173.929 174.700 -0.024 0.000 1.039 23 T CA -0.955 61.126 62.100 -0.033 0.000 1.024 23 T CB 1.510 70.343 68.868 -0.058 0.000 1.090 23 T HN 0.129 nan 8.240 nan 0.000 0.496 24 L N 2.091 123.305 121.223 -0.015 0.000 2.436 24 L HA 0.715 5.055 4.340 0.000 0.000 0.268 24 L C -1.170 175.705 176.870 0.008 0.000 0.974 24 L CA -0.776 54.062 54.840 -0.004 0.000 0.826 24 L CB 2.200 44.261 42.059 0.003 0.000 1.291 24 L HN 0.742 nan 8.230 nan 0.000 0.406 25 V N 5.161 125.087 119.914 0.019 0.000 2.435 25 V HA 0.584 4.704 4.120 0.000 0.000 0.290 25 V C -0.440 175.708 176.094 0.090 0.000 1.030 25 V CA -0.725 61.613 62.300 0.063 0.000 0.881 25 V CB 1.909 33.766 31.823 0.057 0.000 0.983 25 V HN 0.485 nan 8.190 nan 0.000 0.445 26 V N 4.660 124.655 119.914 0.135 0.000 2.384 26 V HA 0.513 4.633 4.120 0.000 0.000 0.287 26 V C 0.111 176.377 176.094 0.288 0.000 1.020 26 V CA -0.392 61.980 62.300 0.121 0.000 0.850 26 V CB 1.371 33.167 31.823 -0.045 0.000 0.987 26 V HN 1.158 nan 8.190 nan 0.000 0.436 27 C N 2.633 122.085 119.300 0.253 0.000 2.913 27 C HA 0.949 5.409 4.460 0.000 0.000 0.322 27 C C -0.081 175.051 174.990 0.236 0.000 1.292 27 C CA -0.819 58.367 59.018 0.280 0.000 1.649 27 C CB 1.541 29.414 27.740 0.221 0.000 2.139 27 C HN 0.877 nan 8.230 nan 0.000 0.475 28 D N 0.640 121.133 120.400 0.155 0.000 2.451 28 D HA 0.489 5.129 4.640 0.000 0.000 0.259 28 D C 1.065 177.398 176.300 0.055 0.000 1.201 28 D CA -0.082 53.969 54.000 0.085 0.000 1.028 28 D CB 0.812 41.603 40.800 -0.014 0.000 1.095 28 D HN 0.882 nan 8.370 nan 0.000 0.539 29 A N -0.757 122.078 122.820 0.026 0.000 2.172 29 A HA 0.180 4.500 4.320 0.000 0.000 0.216 29 A C 1.812 179.401 177.584 0.008 0.000 1.154 29 A CA 1.295 53.343 52.037 0.019 0.000 0.701 29 A CB -0.991 18.014 19.000 0.007 0.000 0.789 29 A HN 0.663 nan 8.150 nan 0.000 0.465 30 G N -1.514 107.282 108.800 -0.007 0.000 3.192 30 G HA2 0.386 4.346 3.960 0.000 0.000 0.239 30 G HA3 0.386 4.346 3.960 0.000 0.000 0.239 30 G C 0.231 175.140 174.900 0.016 0.000 1.084 30 G CA -0.219 44.874 45.100 -0.012 0.000 0.784 30 G HN 0.335 nan 8.290 nan 0.000 0.540 31 L N 3.035 124.286 121.223 0.046 0.000 2.455 31 L HA 0.360 4.700 4.340 0.000 0.000 0.272 31 L C -1.664 175.255 176.870 0.082 0.000 1.174 31 L CA -1.740 53.158 54.840 0.097 0.000 0.869 31 L CB 0.453 42.603 42.059 0.151 0.000 1.130 31 L HN -0.066 nan 8.230 nan 0.000 0.474 32 P HA 0.236 nan 4.420 nan 0.000 0.275 32 P C -0.988 176.348 177.300 0.061 0.000 1.228 32 P CA -0.073 63.062 63.100 0.058 0.000 0.786 32 P CB 0.908 32.637 31.700 0.049 0.000 0.927 33 I N 3.842 124.439 120.570 0.044 0.000 2.382 33 I HA 0.272 4.442 4.170 0.000 0.000 0.286 33 I C -2.055 174.076 176.117 0.024 0.000 1.002 33 I CA -2.373 58.951 61.300 0.039 0.000 1.135 33 I CB 1.694 39.717 38.000 0.038 0.000 1.288 33 I HN 0.195 nan 8.210 nan 0.000 0.448 34 P HA 0.160 nan 4.420 nan 0.000 0.272 34 P C 0.047 177.350 177.300 0.005 0.000 1.223 34 P CA -0.405 62.699 63.100 0.007 0.000 0.784 34 P CB 0.434 32.133 31.700 -0.001 0.000 0.923 35 N N -0.382 118.320 118.700 0.004 0.000 2.515 35 N HA -0.105 4.635 4.740 0.000 0.000 0.185 35 N C 0.829 176.338 175.510 -0.000 0.000 1.109 35 N CA 0.595 53.647 53.050 0.003 0.000 0.903 35 N CB -0.903 37.586 38.487 0.003 0.000 0.969 35 N HN 0.358 nan 8.380 nan 0.000 0.450 36 S N -2.261 113.437 115.700 -0.003 0.000 2.607 36 S HA 0.071 4.541 4.470 0.000 0.000 0.224 36 S C 0.558 175.153 174.600 -0.008 0.000 0.969 36 S CA -0.249 57.947 58.200 -0.007 0.000 0.927 36 S CB -0.299 62.895 63.200 -0.011 0.000 0.772 36 S HN 0.243 nan 8.310 nan 0.000 0.533 37 T N 1.222 115.773 114.554 -0.005 0.000 2.906 37 T HA 0.674 5.024 4.350 0.000 0.000 0.295 37 T C -0.613 174.088 174.700 0.001 0.000 1.061 37 T CA -0.406 61.691 62.100 -0.005 0.000 1.000 37 T CB 1.557 70.420 68.868 -0.008 0.000 1.103 37 T HN 0.407 nan 8.240 nan 0.000 0.486 38 A N 3.249 126.069 122.820 0.001 0.000 2.425 38 A HA 0.554 4.874 4.320 0.000 0.000 0.249 38 A C 0.320 177.909 177.584 0.008 0.000 1.084 38 A CA -0.228 51.811 52.037 0.004 0.000 0.781 38 A CB 0.160 19.162 19.000 0.003 0.000 1.019 38 A HN 0.762 nan 8.150 nan 0.000 0.490 39 R N 2.893 123.400 120.500 0.010 0.000 2.265 39 R HA 0.521 4.861 4.340 0.000 0.000 0.328 39 R C -1.531 174.777 176.300 0.014 0.000 0.969 39 R CA -0.335 55.774 56.100 0.015 0.000 0.832 39 R CB 0.355 30.664 30.300 0.016 0.000 1.139 39 R HN 0.695 nan 8.270 nan 0.000 0.457 40 I N 4.349 124.929 120.570 0.016 0.000 2.371 40 I HA 0.167 4.337 4.170 0.000 0.000 0.282 40 I C 0.020 176.147 176.117 0.017 0.000 1.031 40 I CA -0.584 60.724 61.300 0.013 0.000 1.180 40 I CB 1.229 39.235 38.000 0.010 0.000 1.336 40 I HN 0.540 nan 8.210 nan 0.000 0.467 44 L N 2.177 123.407 121.223 0.011 0.000 2.262 44 L HA 0.601 4.941 4.340 0.000 0.000 0.197 44 L C 0.781 177.656 176.870 0.007 0.000 1.073 44 L CA 2.525 57.370 54.840 0.008 0.000 0.800 44 L CB 0.327 42.389 42.059 0.006 0.000 0.987 44 L HN 1.118 nan 8.230 nan 0.000 0.470 45 T N -2.249 112.309 114.554 0.008 0.000 2.693 45 T HA 0.287 4.637 4.350 0.000 0.000 0.304 45 T C -1.640 173.064 174.700 0.007 0.000 1.471 45 T CA -0.653 61.451 62.100 0.006 0.000 0.993 45 T CB 0.854 69.724 68.868 0.004 0.000 1.554 45 T HN 0.049 nan 8.240 nan 0.000 0.496 46 Q N 0.972 120.775 119.800 0.004 0.000 2.320 46 Q HA 0.390 4.730 4.340 0.000 0.000 0.311 46 Q C 1.404 177.408 176.000 0.007 0.000 1.083 46 Q CA 1.990 57.795 55.803 0.003 0.000 1.001 46 Q CB -0.237 28.500 28.738 -0.001 0.000 1.074 46 Q HN 1.234 nan 8.270 nan 0.000 0.379 47 G N 1.255 110.062 108.800 0.012 0.000 2.184 47 G HA2 -0.250 3.710 3.960 0.000 0.000 0.264 47 G HA3 -0.250 3.710 3.960 0.000 0.000 0.264 47 G C -0.154 174.757 174.900 0.019 0.000 0.975 47 G CA 0.114 45.224 45.100 0.018 0.000 0.642 47 G HN 0.525 nan 8.290 nan 0.000 0.536 48 V N 2.242 122.166 119.914 0.016 0.000 2.482 48 V HA 0.558 4.678 4.120 0.000 0.000 0.295 48 V C -1.947 174.155 176.094 0.014 0.000 1.026 48 V CA -1.465 60.842 62.300 0.012 0.000 0.856 48 V CB 2.404 34.231 31.823 0.007 0.000 1.001 48 V HN 0.173 nan 8.190 nan 0.000 0.424 49 P HA 0.308 nan 4.420 nan 0.000 0.278 49 P C -0.114 177.201 177.300 0.026 0.000 1.258 49 P CA -0.222 62.884 63.100 0.010 0.000 0.811 49 P CB 1.319 33.018 31.700 -0.002 0.000 1.063 50 S N 1.502 117.219 115.700 0.028 0.000 2.614 50 S HA 0.267 4.737 4.470 0.000 0.000 0.265 50 S C 0.349 175.005 174.600 0.093 0.000 1.303 50 S CA -0.565 57.674 58.200 0.065 0.000 1.000 50 S CB -0.140 63.095 63.200 0.057 0.000 0.935 50 S HN 0.405 nan 8.310 nan 0.000 0.551 54 V N 0.832 120.655 119.914 -0.153 0.000 2.323 54 V HA -0.179 3.941 4.120 0.000 0.000 0.244 54 V C 2.073 178.047 176.094 -0.200 0.000 1.041 54 V CA 1.963 64.173 62.300 -0.149 0.000 1.025 54 V CB -0.343 31.405 31.823 -0.125 0.000 0.656 54 V HN 0.150 nan 8.190 nan 0.000 0.451 55 V N 0.778 120.486 119.914 -0.343 0.000 2.332 55 V HA -0.313 3.807 4.120 0.000 0.000 0.248 55 V C 2.403 178.394 176.094 -0.172 0.000 1.055 55 V CA 2.495 64.610 62.300 -0.309 0.000 1.038 55 V CB -0.711 30.828 31.823 -0.473 0.000 0.651 55 V HN 0.670 nan 8.190 nan 0.000 0.450 56 D N 0.058 120.299 120.400 -0.265 0.000 2.084 56 D HA -0.152 4.488 4.640 0.000 0.000 0.194 56 D C 2.034 178.296 176.300 -0.065 0.000 0.990 56 D CA 1.725 55.593 54.000 -0.221 0.000 0.826 56 D CB -0.207 40.413 40.800 -0.299 0.000 0.971 56 D HN 0.214 nan 8.370 nan 0.000 0.453 57 V N -0.040 119.826 119.914 -0.080 0.000 2.343 57 V HA -0.196 3.924 4.120 0.000 0.000 0.247 57 V C 2.733 178.811 176.094 -0.026 0.000 1.051 57 V CA 1.323 63.596 62.300 -0.045 0.000 1.036 57 V CB -0.378 31.417 31.823 -0.047 0.000 0.654 57 V HN 0.144 nan 8.190 nan 0.000 0.451 58 V N 1.006 120.899 119.914 -0.034 0.000 2.332 58 V HA -0.266 3.854 4.120 0.000 0.000 0.248 58 V C 2.674 178.770 176.094 0.005 0.000 1.055 58 V CA 2.589 64.878 62.300 -0.018 0.000 1.038 58 V CB -1.179 30.626 31.823 -0.030 0.000 0.651 58 V HN 0.831 nan 8.190 nan 0.000 0.450 59 T N -2.210 112.360 114.554 0.026 0.000 3.118 59 T HA -0.069 4.281 4.350 0.000 0.000 0.260 59 T C 1.765 176.485 174.700 0.033 0.000 1.139 59 T CA 0.554 62.682 62.100 0.048 0.000 1.085 59 T CB -0.327 68.604 68.868 0.106 0.000 0.934 59 T HN 0.429 nan 8.240 nan 0.000 0.518 60 R N 0.674 121.186 120.500 0.020 0.000 2.148 60 R HA 0.190 4.530 4.340 0.000 0.000 0.223 60 R C 1.182 177.492 176.300 0.017 0.000 1.088 60 R CA 0.743 56.847 56.100 0.006 0.000 0.985 60 R CB 0.098 30.395 30.300 -0.006 0.000 0.880 60 R HN 0.588 nan 8.270 nan 0.000 0.451 64 V N 2.775 122.702 119.914 0.022 0.000 2.398 64 V HA 0.267 4.387 4.120 0.000 0.000 0.286 64 V C 1.243 177.351 176.094 0.024 0.000 1.026 64 V CA -0.091 62.223 62.300 0.023 0.000 0.868 64 V CB 1.622 33.453 31.823 0.014 0.000 0.982 64 V HN 0.807 nan 8.190 nan 0.000 0.443 65 E N 3.943 124.165 120.200 0.037 0.000 2.447 65 E HA 0.554 4.904 4.350 0.000 0.000 0.204 65 E C 0.412 177.028 176.600 0.027 0.000 0.977 65 E CA 0.457 56.881 56.400 0.041 0.000 0.950 65 E CB 1.039 30.788 29.700 0.081 0.000 0.975 65 E HN 0.704 nan 8.360 nan 0.000 0.496 66 A N 0.414 123.245 122.820 0.019 0.000 2.612 66 A HA 0.765 5.085 4.320 0.000 0.000 0.293 66 A C -1.619 175.968 177.584 0.005 0.000 1.075 66 A CA -0.371 51.669 52.037 0.006 0.000 0.680 66 A CB 1.705 20.704 19.000 -0.001 0.000 1.279 66 A HN 0.310 nan 8.150 nan 0.000 0.411 67 A N 0.760 123.578 122.820 -0.004 0.000 2.422 67 A HA 0.795 5.115 4.320 0.000 0.000 0.302 67 A C -1.030 176.541 177.584 -0.022 0.000 1.041 67 A CA -0.346 51.698 52.037 0.011 0.000 0.708 67 A CB 0.815 19.835 19.000 0.034 0.000 1.257 67 A HN 0.853 nan 8.150 nan 0.000 0.414 68 I N 2.280 122.865 120.570 0.025 0.000 2.474 68 I HA 0.530 4.700 4.170 0.000 0.000 0.294 68 I C -0.798 175.451 176.117 0.219 0.000 1.005 68 I CA -0.496 60.824 61.300 0.033 0.000 1.113 68 I CB 1.752 39.761 38.000 0.015 0.000 1.289 68 I HN 0.525 nan 8.210 nan 0.000 0.436 69 L N 4.102 125.394 121.223 0.115 0.000 2.350 69 L HA 0.724 5.064 4.340 0.000 0.000 0.260 69 L C -0.003 176.987 176.870 0.199 0.000 1.015 69 L CA -0.897 54.053 54.840 0.184 0.000 0.821 69 L CB 2.055 44.169 42.059 0.092 0.000 1.370 69 L HN 0.644 nan 8.230 nan 0.000 0.416 70 A N 0.101 122.911 122.820 -0.018 0.000 2.401 70 A HA 0.351 4.671 4.320 0.000 0.000 0.259 70 A C 1.008 178.597 177.584 0.009 0.000 1.103 70 A CA -0.136 51.883 52.037 -0.029 0.000 0.789 70 A CB 0.417 19.289 19.000 -0.213 0.000 1.035 70 A HN 0.852 nan 8.150 nan 0.000 0.491 71 T N 1.860 116.426 114.554 0.020 0.000 2.803 71 T HA -0.142 4.208 4.350 0.000 0.000 0.269 71 T C 1.477 176.018 174.700 -0.264 0.000 1.052 71 T CA 2.232 64.278 62.100 -0.089 0.000 1.136 71 T CB -0.206 68.607 68.868 -0.090 0.000 0.864 71 T HN 0.810 nan 8.240 nan 0.000 0.467 72 E N 0.607 120.568 120.200 -0.400 0.000 2.267 72 E HA -0.027 4.323 4.350 0.000 0.000 0.197 72 E C 1.883 178.192 176.600 -0.485 0.000 0.998 72 E CA 0.384 56.419 56.400 -0.608 0.000 0.830 72 E CB -0.389 28.499 29.700 -1.354 0.000 0.751 72 E HN 0.491 nan 8.360 nan 0.000 0.491 73 I N 0.511 120.859 120.570 -0.370 0.000 2.493 73 I HA -0.315 3.855 4.170 0.000 0.000 0.254 73 I C 1.622 177.569 176.117 -0.283 0.000 1.160 73 I CA 1.142 62.309 61.300 -0.221 0.000 1.445 73 I CB 0.078 38.002 38.000 -0.127 0.000 1.086 73 I HN 0.080 nan 8.210 nan 0.000 0.433 74 K N 0.113 120.258 120.400 -0.425 0.000 2.032 74 K HA -0.238 4.082 4.320 0.000 0.000 0.209 74 K C 2.093 178.558 176.600 -0.225 0.000 1.048 74 K CA 1.687 57.694 56.287 -0.465 0.000 0.927 74 K CB -0.165 32.044 32.500 -0.485 0.000 0.712 74 K HN 0.470 nan 8.250 nan 0.000 0.441 75 Q N 0.176 119.861 119.800 -0.193 0.000 2.096 75 Q HA -0.094 4.246 4.340 0.000 0.000 0.197 75 Q C 1.831 177.784 176.000 -0.079 0.000 0.964 75 Q CA 1.079 56.810 55.803 -0.120 0.000 0.838 75 Q CB 0.257 28.923 28.738 -0.120 0.000 0.906 75 Q HN 0.348 nan 8.270 nan 0.000 0.444 76 Q N -0.533 119.219 119.800 -0.079 0.000 2.356 76 Q HA 0.072 4.412 4.340 0.000 0.000 0.205 76 Q C 0.137 176.135 176.000 -0.004 0.000 0.901 76 Q CA 0.082 55.875 55.803 -0.016 0.000 0.938 76 Q CB 0.722 29.493 28.738 0.054 0.000 1.081 76 Q HN 0.044 nan 8.270 nan 0.000 0.517 77 N N -0.092 118.594 118.700 -0.022 0.000 2.636 77 N HA 0.098 4.838 4.740 0.000 0.000 0.287 77 N C -2.282 173.238 175.510 0.017 0.000 1.817 77 N CA -1.275 51.768 53.050 -0.012 0.000 0.842 77 N CB 0.872 39.342 38.487 -0.029 0.000 1.353 77 N HN -0.064 nan 8.380 nan 0.000 0.500 78 P HA -0.172 nan 4.420 nan 0.000 0.217 78 P C 1.231 178.588 177.300 0.096 0.000 1.150 78 P CA 1.074 64.218 63.100 0.073 0.000 0.832 78 P CB 0.646 32.369 31.700 0.037 0.000 0.787 79 Q N 0.082 119.914 119.800 0.053 0.000 2.050 79 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 79 Q C 2.151 178.185 176.000 0.057 0.000 0.980 79 Q CA 1.323 57.154 55.803 0.045 0.000 0.840 79 Q CB -1.333 27.421 28.738 0.026 0.000 0.898 79 Q HN 0.129 nan 8.270 nan 0.000 0.424 80 L N -0.223 121.032 121.223 0.053 0.000 2.109 80 L HA -0.117 4.223 4.340 0.000 0.000 0.207 80 L C 2.342 179.278 176.870 0.110 0.000 1.086 80 L CA 2.006 56.880 54.840 0.056 0.000 0.760 80 L CB -0.794 41.250 42.059 -0.025 0.000 0.910 80 L HN 0.507 nan 8.230 nan 0.000 0.437 81 H N -0.523 118.557 119.070 0.017 0.000 2.289 81 H HA -0.268 4.288 4.556 0.000 0.000 0.296 81 H C 2.104 177.483 175.328 0.084 0.000 1.091 81 H CA 2.204 58.286 56.048 0.057 0.000 1.274 81 H CB 0.235 30.022 29.762 0.042 0.000 1.364 81 H HN 0.530 nan 8.280 nan 0.000 0.490 82 E N -0.568 119.631 120.200 -0.002 0.000 2.077 82 E HA -0.132 4.218 4.350 0.000 0.000 0.193 82 E C 2.126 178.720 176.600 -0.010 0.000 0.989 82 E CA 1.798 58.166 56.400 -0.053 0.000 0.800 82 E CB 0.127 29.834 29.700 0.012 0.000 0.746 82 E HN 0.467 nan 8.360 nan 0.000 0.452 83 T N 1.237 115.815 114.554 0.040 0.000 2.746 83 T HA -0.171 4.179 4.350 0.000 0.000 0.267 83 T C 1.758 176.520 174.700 0.103 0.000 1.039 83 T CA 1.093 63.233 62.100 0.067 0.000 1.142 83 T CB -0.227 68.688 68.868 0.078 0.000 0.866 83 T HN 0.111 nan 8.240 nan 0.000 0.444 84 L N 0.683 121.983 121.223 0.129 0.000 2.056 84 L HA 0.124 4.464 4.340 0.000 0.000 0.207 84 L C 2.176 179.122 176.870 0.126 0.000 1.078 84 L CA 1.450 56.406 54.840 0.193 0.000 0.749 84 L CB -0.613 41.617 42.059 0.284 0.000 0.901 84 L HN 0.217 nan 8.230 nan 0.000 0.433 85 L N -1.155 120.074 121.223 0.011 0.000 2.046 85 L HA -0.233 4.107 4.340 0.000 0.000 0.208 85 L C 2.361 179.238 176.870 0.012 0.000 1.077 85 L CA 1.817 56.642 54.840 -0.024 0.000 0.747 85 L CB -0.862 41.115 42.059 -0.136 0.000 0.896 85 L HN 0.299 nan 8.230 nan 0.000 0.432 86 T N -2.144 112.426 114.554 0.027 0.000 2.684 86 T HA -0.286 4.064 4.350 0.000 0.000 0.267 86 T C 1.799 176.539 174.700 0.066 0.000 1.036 86 T CA 1.810 63.934 62.100 0.040 0.000 1.148 86 T CB -0.354 68.541 68.868 0.046 0.000 0.863 86 T HN 0.426 nan 8.240 nan 0.000 0.436 87 H N 1.136 120.211 119.070 0.008 0.000 2.321 87 H HA 0.067 4.623 4.556 0.000 0.000 0.300 87 H C 2.005 177.336 175.328 0.004 0.000 1.087 87 H CA 1.376 57.427 56.048 0.004 0.000 1.319 87 H CB -0.649 29.118 29.762 0.007 0.000 1.379 87 H HN 0.264 nan 8.280 nan 0.000 0.501 88 L N 0.011 121.175 121.223 -0.098 0.000 2.131 88 L HA -0.137 4.203 4.340 0.000 0.000 0.210 88 L C 2.604 179.408 176.870 -0.110 0.000 1.092 88 L CA 1.578 56.335 54.840 -0.138 0.000 0.759 88 L CB -0.406 41.643 42.059 -0.017 0.000 0.903 88 L HN 0.436 nan 8.230 nan 0.000 0.435 89 E N -0.088 120.075 120.200 -0.063 0.000 2.077 89 E HA -0.254 4.096 4.350 0.000 0.000 0.193 89 E C 2.237 178.807 176.600 -0.050 0.000 0.989 89 E CA 1.214 57.591 56.400 -0.038 0.000 0.800 89 E CB 0.094 29.786 29.700 -0.013 0.000 0.746 89 E HN 0.530 nan 8.360 nan 0.000 0.452 90 Q N -0.008 119.748 119.800 -0.074 0.000 2.123 90 Q HA -0.139 4.201 4.340 0.000 0.000 0.199 90 Q C 2.229 178.178 176.000 -0.085 0.000 0.966 90 Q CA 0.705 56.473 55.803 -0.059 0.000 0.845 90 Q CB -0.024 28.691 28.738 -0.039 0.000 0.907 90 Q HN 0.213 nan 8.270 nan 0.000 0.439 91 L N 1.523 122.624 121.223 -0.202 0.000 1.989 91 L HA -0.274 4.066 4.340 0.000 0.000 0.211 91 L C 2.557 179.400 176.870 -0.045 0.000 1.071 91 L CA 2.132 56.868 54.840 -0.173 0.000 0.749 91 L CB -0.669 41.214 42.059 -0.292 0.000 0.890 91 L HN 0.292 nan 8.230 nan 0.000 0.431 92 Q N -1.325 118.445 119.800 -0.052 0.000 2.170 92 Q HA -0.277 4.063 4.340 0.000 0.000 0.203 92 Q C 2.007 178.009 176.000 0.003 0.000 0.976 92 Q CA 1.873 57.665 55.803 -0.018 0.000 0.858 92 Q CB -0.541 28.185 28.738 -0.019 0.000 0.907 92 Q HN 0.677 nan 8.270 nan 0.000 0.433 93 Q N -0.019 119.786 119.800 0.009 0.000 2.020 93 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 93 Q C 2.022 178.050 176.000 0.048 0.000 0.982 93 Q CA 1.839 57.656 55.803 0.022 0.000 0.838 93 Q CB -0.204 28.548 28.738 0.023 0.000 0.899 93 Q HN 0.647 nan 8.270 nan 0.000 0.423 94 H N 0.332 119.382 119.070 -0.034 0.000 2.421 94 H HA -0.078 4.478 4.556 0.000 0.000 0.298 94 H C 1.823 177.137 175.328 -0.025 0.000 1.087 94 H CA 1.537 57.570 56.048 -0.026 0.000 1.330 94 H CB 0.296 30.042 29.762 -0.027 0.000 1.388 94 H HN 0.200 nan 8.280 nan 0.000 0.526 95 Q N -0.760 119.080 119.800 0.066 0.000 2.297 95 Q HA 0.049 4.389 4.340 0.000 0.000 0.204 95 Q C 1.161 177.144 176.000 -0.030 0.000 0.962 95 Q CA 0.598 56.407 55.803 0.009 0.000 0.879 95 Q CB 0.517 29.268 28.738 0.022 0.000 0.947 95 Q HN 0.727 nan 8.270 nan 0.000 0.462 96 G N 2.251 111.035 108.800 -0.026 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 -0.176 174.713 174.900 -0.019 0.000 1.022 96 G CA 0.522 45.604 45.100 -0.030 0.000 0.741 96 G HN 0.463 nan 8.290 nan 0.000 0.508 97 N N -1.372 117.321 118.700 -0.012 0.000 3.343 97 N HA 0.760 5.500 4.740 0.000 0.000 0.330 97 N C -0.921 174.587 175.510 -0.003 0.000 1.560 97 N CA -0.023 53.022 53.050 -0.008 0.000 0.752 97 N CB 1.386 39.869 38.487 -0.007 0.000 1.863 97 N HN 0.316 nan 8.380 nan 0.000 0.636 98 T N 0.204 114.758 114.554 0.001 0.000 2.847 98 T HA 0.514 4.864 4.350 0.000 0.000 0.291 98 T C -0.716 173.988 174.700 0.006 0.000 0.998 98 T CA -0.653 61.449 62.100 0.003 0.000 0.967 98 T CB -0.357 68.514 68.868 0.006 0.000 0.954 98 T HN 0.402 nan 8.240 nan 0.000 0.441 99 I N 5.243 125.814 120.570 0.002 0.000 2.379 99 I HA 0.275 4.445 4.170 0.000 0.000 0.290 99 I C 0.750 176.871 176.117 0.007 0.000 1.063 99 I CA -0.461 60.841 61.300 0.003 0.000 1.351 99 I CB 0.748 38.745 38.000 -0.006 0.000 1.410 99 I HN 0.429 nan 8.210 nan 0.000 0.505 100 K N 6.922 127.327 120.400 0.009 0.000 2.322 100 K HA 0.382 4.702 4.320 0.000 0.000 0.283 100 K C -0.952 175.642 176.600 -0.009 0.000 1.042 100 K CA -0.389 55.902 56.287 0.007 0.000 0.958 100 K CB 0.639 33.144 32.500 0.009 0.000 0.984 100 K HN 0.414 nan 8.250 nan 0.000 0.473 101 I N 3.269 123.832 120.570 -0.013 0.000 2.404 101 I HA 0.181 4.351 4.170 0.000 0.000 0.293 101 I C -0.419 175.620 176.117 -0.131 0.000 0.992 101 I CA 0.060 61.312 61.300 -0.079 0.000 1.149 101 I CB 1.915 39.892 38.000 -0.039 0.000 1.315 101 I HN 0.683 nan 8.210 nan 0.000 0.446 102 S N 4.399 119.933 115.700 -0.276 0.000 2.627 102 S HA 0.780 5.250 4.470 0.000 0.000 0.283 102 S C -1.355 172.953 174.600 -0.487 0.000 1.127 102 S CA -0.853 57.208 58.200 -0.232 0.000 0.863 102 S CB 1.425 64.592 63.200 -0.055 0.000 1.121 102 S HN 0.316 nan 8.310 nan 0.000 0.479 103 Y N 0.452 120.797 120.300 0.075 0.000 2.462 103 Y HA 0.724 5.274 4.550 0.000 0.000 0.346 103 Y C 0.633 176.572 175.900 0.065 0.000 0.976 103 Y CA -0.506 57.636 58.100 0.070 0.000 1.044 103 Y CB 2.580 41.056 38.460 0.026 0.000 1.230 103 Y HN 1.024 nan 8.280 nan 0.000 0.455 104 T N -2.850 111.835 114.554 0.218 0.000 2.838 104 T HA 0.508 4.858 4.350 0.000 0.000 0.292 104 T C -0.140 174.647 174.700 0.144 0.000 1.113 104 T CA -1.105 61.090 62.100 0.158 0.000 1.008 104 T CB 1.212 70.166 68.868 0.144 0.000 1.259 104 T HN 0.645 nan 8.240 nan 0.000 0.520 105 T N -1.179 113.437 114.554 0.103 0.000 2.903 105 T HA 0.111 4.461 4.350 0.000 0.000 0.314 105 T C 1.101 175.892 174.700 0.152 0.000 1.078 105 T CA 0.257 62.408 62.100 0.085 0.000 1.114 105 T CB 0.309 69.214 68.868 0.061 0.000 0.987 105 T HN 0.832 nan 8.240 nan 0.000 0.548 106 H N 1.061 120.142 119.070 0.017 0.000 2.387 106 H HA -0.069 4.487 4.556 0.000 0.000 0.299 106 H C 1.994 177.421 175.328 0.166 0.000 1.099 106 H CA 2.280 58.373 56.048 0.076 0.000 1.315 106 H CB -0.088 29.715 29.762 0.068 0.000 1.380 106 H HN 0.710 nan 8.280 nan 0.000 0.513 107 E N 0.137 120.371 120.200 0.056 0.000 2.058 107 E HA -0.215 4.135 4.350 0.000 0.000 0.194 107 E C 2.242 178.846 176.600 0.007 0.000 0.997 107 E CA 1.394 57.791 56.400 -0.005 0.000 0.801 107 E CB -0.309 29.412 29.700 0.034 0.000 0.746 107 E HN 0.544 nan 8.360 nan 0.000 0.450 108 Q N -0.074 119.759 119.800 0.056 0.000 2.123 108 Q HA -0.077 4.263 4.340 0.000 0.000 0.199 108 Q C 1.970 178.012 176.000 0.070 0.000 0.966 108 Q CA 0.949 56.783 55.803 0.052 0.000 0.845 108 Q CB -0.573 28.201 28.738 0.060 0.000 0.907 108 Q HN 0.270 nan 8.270 nan 0.000 0.439 109 F N 0.837 120.769 119.950 -0.031 0.000 2.069 109 F HA -0.211 4.316 4.527 0.000 0.000 0.298 109 F C 1.863 177.629 175.800 -0.057 0.000 1.113 109 F CA 1.890 59.880 58.000 -0.016 0.000 1.214 109 F CB -0.019 39.010 39.000 0.048 0.000 0.978 109 F HN 0.023 nan 8.300 nan 0.000 0.474 110 K N 0.197 120.671 120.400 0.123 0.000 2.063 110 K HA -0.223 4.097 4.320 0.000 0.000 0.208 110 K C 2.073 178.647 176.600 -0.045 0.000 1.048 110 K CA 1.913 58.209 56.287 0.015 0.000 0.928 110 K CB -0.167 32.283 32.500 -0.083 0.000 0.713 110 K HN 0.238 nan 8.250 nan 0.000 0.442 111 K N 0.569 120.943 120.400 -0.044 0.000 2.057 111 K HA -0.086 4.234 4.320 0.000 0.000 0.207 111 K C 1.976 178.528 176.600 -0.081 0.000 1.049 111 K CA 1.104 57.362 56.287 -0.048 0.000 0.931 111 K CB -0.063 32.419 32.500 -0.030 0.000 0.714 111 K HN 0.083 nan 8.250 nan 0.000 0.440 112 L N 0.885 122.032 121.223 -0.126 0.000 2.191 112 L HA -0.169 4.171 4.340 0.000 0.000 0.212 112 L C 2.571 179.321 176.870 -0.200 0.000 1.103 112 L CA 1.464 56.202 54.840 -0.170 0.000 0.769 112 L CB -1.023 40.903 42.059 -0.222 0.000 0.908 112 L HN 0.411 nan 8.230 nan 0.000 0.438 113 T N -2.711 111.703 114.554 -0.233 0.000 2.881 113 T HA -0.129 4.221 4.350 0.000 0.000 0.270 113 T C 1.893 176.541 174.700 -0.087 0.000 1.068 113 T CA 0.884 62.883 62.100 -0.170 0.000 1.131 113 T CB -0.286 68.513 68.868 -0.114 0.000 0.871 113 T HN 0.318 nan 8.240 nan 0.000 0.479 114 A N 1.934 124.712 122.820 -0.070 0.000 2.070 114 A HA -0.061 4.259 4.320 0.000 0.000 0.220 114 A C 1.944 179.501 177.584 -0.045 0.000 1.159 114 A CA 1.464 53.475 52.037 -0.044 0.000 0.656 114 A CB -0.422 18.557 19.000 -0.035 0.000 0.800 114 A HN 0.557 nan 8.150 nan 0.000 0.453 115 D N -0.214 120.150 120.400 -0.060 0.000 2.349 115 D HA 0.069 4.709 4.640 0.000 0.000 0.214 115 D C 0.855 177.123 176.300 -0.054 0.000 1.063 115 D CA 0.691 54.659 54.000 -0.054 0.000 0.847 115 D CB 0.131 40.896 40.800 -0.060 0.000 0.933 115 D HN 0.526 nan 8.370 nan 0.000 0.513 116 S N 0.059 115.724 115.700 -0.058 0.000 2.632 116 S HA 0.122 4.592 4.470 0.000 0.000 0.267 116 S C 1.264 175.846 174.600 -0.030 0.000 1.276 116 S CA -0.505 57.666 58.200 -0.049 0.000 0.998 116 S CB 2.008 65.175 63.200 -0.054 0.000 0.953 116 S HN -0.154 nan 8.310 nan 0.000 0.547 117 Q N 0.323 120.110 119.800 -0.022 0.000 2.187 117 Q HA 0.288 4.628 4.340 0.000 0.000 0.199 117 Q C 0.668 176.663 176.000 -0.008 0.000 0.957 117 Q CA 1.198 56.993 55.803 -0.013 0.000 0.857 117 Q CB -0.302 28.431 28.738 -0.009 0.000 0.929 117 Q HN 0.896 nan 8.270 nan 0.000 0.453 118 A N -0.509 122.308 122.820 -0.006 0.000 2.605 118 A HA 0.550 4.870 4.320 0.000 0.000 0.294 118 A C -1.410 176.179 177.584 0.008 0.000 1.062 118 A CA -0.607 51.431 52.037 0.002 0.000 0.682 118 A CB 1.498 20.500 19.000 0.004 0.000 1.278 118 A HN -0.069 nan 8.150 nan 0.000 0.410 119 V N 2.148 122.073 119.914 0.018 0.000 2.384 119 V HA 0.400 4.520 4.120 0.000 0.000 0.287 119 V C -0.422 175.695 176.094 0.038 0.000 1.020 119 V CA -0.140 62.182 62.300 0.037 0.000 0.850 119 V CB 1.196 33.049 31.823 0.049 0.000 0.987 119 V HN 0.642 nan 8.190 nan 0.000 0.436 120 I N 5.495 126.090 120.570 0.042 0.000 2.297 120 I HA 0.432 4.602 4.170 0.000 0.000 0.291 120 I C 0.545 176.693 176.117 0.052 0.000 1.033 120 I CA -0.236 61.084 61.300 0.033 0.000 1.253 120 I CB 0.738 38.746 38.000 0.014 0.000 1.396 120 I HN 0.521 nan 8.210 nan 0.000 0.476 121 R N 5.606 126.135 120.500 0.049 0.000 2.234 121 R HA 0.330 4.670 4.340 0.000 0.000 0.324 121 R C 0.150 176.482 176.300 0.054 0.000 1.054 121 R CA -0.207 55.931 56.100 0.062 0.000 0.912 121 R CB 0.976 31.306 30.300 0.051 0.000 1.030 121 R HN 0.806 nan 8.270 nan 0.000 0.455 122 S N 2.188 117.934 115.700 0.077 0.000 2.730 122 S HA 0.348 4.818 4.470 0.000 0.000 0.284 122 S C 0.972 175.609 174.600 0.063 0.000 1.153 122 S CA -0.445 57.797 58.200 0.070 0.000 0.995 122 S CB 1.709 64.975 63.200 0.109 0.000 1.058 122 S HN 0.686 nan 8.310 nan 0.000 0.552 123 G N -0.600 108.231 108.800 0.051 0.000 3.181 123 G HA2 0.162 4.122 3.960 0.000 0.000 0.219 123 G HA3 0.162 4.122 3.960 0.000 0.000 0.219 123 G C 0.207 175.132 174.900 0.041 0.000 1.182 123 G CA -0.239 44.883 45.100 0.037 0.000 0.791 123 G HN 0.743 nan 8.290 nan 0.000 0.537 124 E N -0.455 119.786 120.200 0.068 0.000 2.414 124 E HA 0.186 4.536 4.350 0.000 0.000 0.263 124 E C 0.625 177.229 176.600 0.008 0.000 1.000 124 E CA -0.063 56.371 56.400 0.057 0.000 0.914 124 E CB 0.543 30.309 29.700 0.111 0.000 0.948 124 E HN 0.032 nan 8.360 nan 0.000 0.444 125 C N 3.321 122.613 119.300 -0.013 0.000 3.228 125 C HA 0.199 4.659 4.460 0.000 0.000 0.290 125 C C 0.531 175.480 174.990 -0.068 0.000 1.301 125 C CA 0.404 59.399 59.018 -0.039 0.000 1.703 125 C CB -1.142 26.581 27.740 -0.028 0.000 2.141 125 C HN 0.776 nan 8.230 nan 0.000 0.656 126 S N 2.273 117.930 115.700 -0.072 0.000 2.600 126 S HA 0.381 4.851 4.470 0.000 0.000 0.265 126 S C -2.870 171.641 174.600 -0.148 0.000 1.325 126 S CA -0.554 57.590 58.200 -0.093 0.000 1.002 126 S CB -0.008 63.145 63.200 -0.079 0.000 0.921 126 S HN 0.189 nan 8.310 nan 0.000 0.554 127 P HA 0.299 nan 4.420 nan 0.000 0.279 127 P C -0.801 176.383 177.300 -0.193 0.000 1.239 127 P CA -0.216 62.728 63.100 -0.260 0.000 0.789 127 P CB -0.319 31.283 31.700 -0.163 0.000 0.933 128 Y N -0.546 119.594 120.300 -0.266 0.000 3.721 128 Y HA -0.228 4.322 4.550 0.000 0.000 0.218 128 Y C 0.858 176.548 175.900 -0.349 0.000 1.188 128 Y CA 0.651 58.548 58.100 -0.339 0.000 1.607 128 Y CB -2.602 35.648 38.460 -0.351 0.000 1.496 128 Y HN 0.447 nan 8.280 nan 0.000 0.626 129 A N 1.122 123.770 122.820 -0.287 0.000 3.056 129 A HA 0.443 4.763 4.320 0.000 0.000 0.274 129 A C 0.237 177.584 177.584 -0.395 0.000 1.661 129 A CA -0.253 51.423 52.037 -0.601 0.000 1.363 129 A CB -0.323 18.317 19.000 -0.599 0.000 1.139 129 A HN 0.373 nan 8.150 nan 0.000 0.598 130 N N 0.166 118.752 118.700 -0.190 0.000 2.310 130 N HA 0.470 5.210 4.740 0.000 0.000 0.292 130 N C -1.723 173.987 175.510 0.334 0.000 1.049 130 N CA -0.331 52.817 53.050 0.162 0.000 0.849 130 N CB 2.439 40.926 38.487 0.000 0.000 1.532 130 N HN 0.197 nan 8.380 nan 0.000 0.479 131 V N 2.647 122.937 119.914 0.627 0.000 2.841 131 V HA 0.558 4.678 4.120 0.000 0.000 0.310 131 V C -1.028 175.320 176.094 0.423 0.000 1.090 131 V CA -0.715 61.919 62.300 0.558 0.000 0.930 131 V CB 2.030 34.129 31.823 0.459 0.000 1.014 131 V HN 0.545 nan 8.190 nan 0.000 0.425 132 I N 7.037 127.773 120.570 0.277 0.000 2.321 132 I HA 0.398 4.568 4.170 0.000 0.000 0.291 132 I C -0.515 175.630 176.117 0.047 0.000 0.998 132 I CA -0.340 60.981 61.300 0.035 0.000 1.227 132 I CB 1.355 39.250 38.000 -0.175 0.000 1.368 132 I HN 0.377 nan 8.210 nan 0.000 0.466 133 L N 6.220 127.464 121.223 0.034 0.000 2.295 133 L HA 0.449 4.789 4.340 0.000 0.000 0.285 133 L C -0.666 176.206 176.870 0.004 0.000 1.035 133 L CA -0.539 54.317 54.840 0.027 0.000 0.806 133 L CB 1.418 43.495 42.059 0.030 0.000 1.214 133 L HN 0.623 nan 8.230 nan 0.000 0.426 134 C N 2.743 122.046 119.300 0.004 0.000 2.319 134 C HA 0.700 5.160 4.460 0.000 0.000 0.335 134 C C 0.852 175.855 174.990 0.023 0.000 1.274 134 C CA -1.079 57.938 59.018 -0.002 0.000 1.806 134 C CB 0.639 28.370 27.740 -0.015 0.000 2.329 134 C HN 0.863 nan 8.230 nan 0.000 0.524 135 A N 2.767 125.606 122.820 0.032 0.000 2.409 135 A HA 0.738 5.058 4.320 0.000 0.000 0.262 135 A C 0.476 178.150 177.584 0.151 0.000 1.113 135 A CA 0.349 52.425 52.037 0.066 0.000 0.790 135 A CB -0.071 18.963 19.000 0.057 0.000 1.046 135 A HN 1.505 nan 8.150 nan 0.000 0.496 136 G N -0.020 108.861 108.800 0.135 0.000 2.556 136 G HA2 0.633 4.593 3.960 0.000 0.000 0.294 136 G HA3 0.633 4.593 3.960 0.000 0.000 0.294 136 G C -0.970 173.941 174.900 0.019 0.000 1.516 136 G CA 0.183 45.385 45.100 0.169 0.000 0.824 136 G HN 1.967 nan 8.290 nan 0.000 0.535 137 V N -1.871 117.991 119.914 -0.087 0.000 3.141 137 V HA 0.984 5.104 4.120 0.000 0.000 0.312 137 V C 0.095 176.123 176.094 -0.110 0.000 1.157 137 V CA -0.661 61.591 62.300 -0.079 0.000 1.041 137 V CB 1.383 33.161 31.823 -0.076 0.000 1.071 137 V HN 0.982 nan 8.190 nan 0.000 0.441 138 T N 0.000 114.511 114.554 -0.071 0.000 3.816 138 T HA 0.000 4.350 4.350 0.000 0.000 0.228 138 T CA 0.000 62.060 62.100 -0.067 0.000 1.349 138 T CB 0.000 68.846 68.868 -0.038 0.000 0.612 138 T HN 0.000 nan 8.240 nan 0.000 0.658