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 2qxu_1_F DATA FIRST_RESID 3 DATA SEQUENCE HNPVVMVHGI GGASFNFAGI KSYLVSQGWS RDKLYAVDFW DKTGTNYNNG DATA SEQUENCE PVLSRFVQKV LDETGAKKVD IVAHSMGGAN TLYYIKNLDG GNKVANVVTL DATA SEQUENCE GGANRLTTGK ALPGTDPNQK ILYTSIYSSA DMIVMNYLSR LDGARNVQIH DATA SEQUENCE GVGHIGLLYS SQVNSLIKEG LNGGGQNTN 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.325 175.328 -0.006 0.000 0.993 3 H CA 0.000 55.966 56.048 -0.137 0.000 1.023 3 H CB 0.000 29.573 29.762 -0.316 0.000 1.292 4 N N 1.745 120.566 118.700 0.202 0.000 2.467 4 N HA 0.185 4.925 4.740 -0.000 0.000 0.262 4 N C -2.417 173.212 175.510 0.198 0.000 1.234 4 N CA -1.483 51.654 53.050 0.145 0.000 0.952 4 N CB 0.309 38.865 38.487 0.114 0.000 1.158 4 N HN 0.291 nan 8.380 nan 0.000 0.463 5 P HA 0.070 nan 4.420 nan 0.000 0.269 5 P C -0.604 176.806 177.300 0.184 0.000 1.215 5 P CA -0.069 63.152 63.100 0.202 0.000 0.780 5 P CB 0.653 32.434 31.700 0.134 0.000 0.898 6 V N 3.125 123.168 119.914 0.214 0.000 2.459 6 V HA 0.301 4.421 4.120 -0.000 0.000 0.295 6 V C 0.008 176.172 176.094 0.117 0.000 1.029 6 V CA -0.590 61.778 62.300 0.113 0.000 0.874 6 V CB 2.039 33.876 31.823 0.023 0.000 0.985 6 V HN 0.190 nan 8.190 nan 0.000 0.438 7 V N 6.041 125.984 119.914 0.048 0.000 2.357 7 V HA 0.448 4.568 4.120 -0.000 0.000 0.284 7 V C 0.028 176.046 176.094 -0.127 0.000 1.018 7 V CA -0.387 61.949 62.300 0.060 0.000 0.841 7 V CB 1.477 33.362 31.823 0.103 0.000 0.991 7 V HN 0.831 nan 8.190 nan 0.000 0.437 8 M N 5.294 124.714 119.600 -0.300 0.000 2.144 8 M HA 0.514 4.994 4.480 -0.000 0.000 0.356 8 M C -0.862 175.103 176.300 -0.559 0.000 1.217 8 M CA -0.556 54.298 55.300 -0.743 0.000 1.087 8 M CB 1.579 33.325 32.600 -1.424 0.000 1.609 8 M HN 0.323 nan 8.290 nan 0.000 0.467 9 V N 3.116 122.854 119.914 -0.292 0.000 2.334 9 V HA 0.249 4.369 4.120 -0.000 0.000 0.281 9 V C -0.162 176.145 176.094 0.354 0.000 1.016 9 V CA -0.887 61.411 62.300 -0.004 0.000 0.832 9 V CB 0.288 32.149 31.823 0.064 0.000 0.999 9 V HN 0.899 nan 8.190 nan 0.000 0.439 10 H N 2.756 122.099 119.070 0.454 0.000 2.597 10 H HA 0.785 5.341 4.556 -0.000 0.000 0.370 10 H C 0.577 176.069 175.328 0.274 0.000 1.281 10 H CA 0.152 56.440 56.048 0.399 0.000 1.422 10 H CB 0.805 30.707 29.762 0.234 0.000 1.524 10 H HN 0.608 nan 8.280 nan 0.000 0.607 11 G N -0.097 108.973 108.800 0.450 0.000 2.695 11 G HA2 0.338 4.298 3.960 -0.000 0.000 0.213 11 G HA3 0.338 4.298 3.960 -0.000 0.000 0.213 11 G C -0.239 174.823 174.900 0.268 0.000 1.406 11 G CA -1.113 44.127 45.100 0.234 0.000 1.049 11 G HN 0.711 nan 8.290 nan 0.000 0.573 12 I N 1.548 122.176 120.570 0.096 0.000 2.664 12 I HA 0.210 4.380 4.170 -0.000 0.000 0.284 12 I C 1.560 177.717 176.117 0.067 0.000 1.154 12 I CA 1.547 62.879 61.300 0.052 0.000 1.402 12 I CB 0.315 38.306 38.000 -0.014 0.000 1.395 12 I HN 0.872 nan 8.210 nan 0.000 0.545 13 G N 4.310 113.144 108.800 0.058 0.000 2.189 13 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.267 13 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.267 13 G C 0.636 175.495 174.900 -0.068 0.000 0.975 13 G CA 0.072 45.180 45.100 0.013 0.000 0.644 13 G HN 0.926 nan 8.290 nan 0.000 0.537 14 G N -0.599 108.127 108.800 -0.123 0.000 2.611 14 G HA2 0.785 4.745 3.960 -0.000 0.000 0.273 14 G HA3 0.785 4.745 3.960 -0.000 0.000 0.273 14 G C 0.131 174.473 174.900 -0.930 0.000 1.305 14 G CA 0.749 45.641 45.100 -0.347 0.000 1.010 14 G HN 1.764 nan 8.290 nan 0.000 0.509 15 A N -1.920 120.465 122.820 -0.725 0.000 2.610 15 A HA 0.622 4.942 4.320 -0.000 0.000 0.291 15 A C 1.020 178.401 177.584 -0.337 0.000 1.086 15 A CA 0.396 52.070 52.037 -0.606 0.000 0.677 15 A CB 0.594 19.378 19.000 -0.360 0.000 1.278 15 A HN 0.807 nan 8.150 nan 0.000 0.414 16 S N -0.200 115.233 115.700 -0.444 0.000 2.387 16 S HA -0.163 4.306 4.470 -0.000 0.000 0.230 16 S C 1.392 175.904 174.600 -0.147 0.000 1.035 16 S CA 2.421 60.468 58.200 -0.255 0.000 1.014 16 S CB -0.671 62.285 63.200 -0.407 0.000 0.836 16 S HN 0.638 nan 8.310 nan 0.000 0.466 17 F N 2.450 122.436 119.950 0.061 0.000 2.333 17 F HA -0.011 4.516 4.527 -0.000 0.000 0.300 17 F C 2.020 177.821 175.800 0.001 0.000 1.083 17 F CA 0.004 58.027 58.000 0.039 0.000 1.395 17 F CB -1.193 37.816 39.000 0.015 0.000 1.056 17 F HN 0.152 nan 8.300 nan 0.000 0.529 18 N N 0.245 118.946 118.700 0.002 0.000 2.289 18 N HA -0.170 4.570 4.740 -0.000 0.000 0.184 18 N C 1.269 176.526 175.510 -0.423 0.000 1.016 18 N CA 1.100 54.008 53.050 -0.236 0.000 0.872 18 N CB -0.619 37.574 38.487 -0.490 0.000 0.973 18 N HN 0.273 nan 8.380 nan 0.000 0.433 19 F N 0.744 120.643 119.950 -0.084 0.000 2.773 19 F HA 0.321 4.848 4.527 -0.000 0.000 0.304 19 F C 1.935 177.699 175.800 -0.062 0.000 1.129 19 F CA -0.486 57.438 58.000 -0.126 0.000 1.378 19 F CB -0.420 38.522 39.000 -0.097 0.000 1.095 19 F HN -0.049 nan 8.300 nan 0.000 0.565 20 A N 0.617 123.523 122.820 0.143 0.000 1.917 20 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 20 A C 2.630 180.293 177.584 0.132 0.000 1.182 20 A CA 2.120 54.252 52.037 0.158 0.000 0.633 20 A CB -1.371 17.743 19.000 0.190 0.000 0.819 20 A HN 0.429 nan 8.150 nan 0.000 0.448 21 G N -0.383 108.488 108.800 0.118 0.000 2.402 21 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.216 21 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.216 21 G C 1.528 176.464 174.900 0.060 0.000 1.162 21 G CA 1.032 46.200 45.100 0.115 0.000 0.777 21 G HN 0.482 nan 8.290 nan 0.000 0.539 22 I N 0.229 120.796 120.570 -0.004 0.000 2.394 22 I HA -0.094 4.076 4.170 -0.000 0.000 0.251 22 I C 2.681 178.834 176.117 0.061 0.000 1.136 22 I CA 1.100 62.416 61.300 0.027 0.000 1.425 22 I CB -0.108 37.909 38.000 0.029 0.000 1.079 22 I HN 0.149 nan 8.210 nan 0.000 0.425 23 K N 0.777 121.214 120.400 0.060 0.000 2.025 23 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 23 K C 2.297 178.920 176.600 0.039 0.000 1.049 23 K CA 1.659 57.963 56.287 0.028 0.000 0.933 23 K CB 0.035 32.564 32.500 0.049 0.000 0.714 23 K HN 0.104 nan 8.250 nan 0.000 0.438 24 S N 0.029 115.773 115.700 0.073 0.000 2.370 24 S HA -0.187 4.283 4.470 -0.000 0.000 0.226 24 S C 1.602 176.244 174.600 0.071 0.000 1.033 24 S CA 1.390 59.633 58.200 0.071 0.000 1.011 24 S CB -0.470 62.784 63.200 0.090 0.000 0.852 24 S HN 0.432 nan 8.310 nan 0.000 0.457 25 Y N 2.330 122.622 120.300 -0.014 0.000 2.114 25 Y HA -0.099 4.451 4.550 -0.000 0.000 0.284 25 Y C 1.897 177.775 175.900 -0.036 0.000 1.143 25 Y CA 1.344 59.429 58.100 -0.026 0.000 1.135 25 Y CB -0.556 37.869 38.460 -0.057 0.000 0.980 25 Y HN 0.128 nan 8.280 nan 0.000 0.499 26 L N -0.990 120.121 121.223 -0.188 0.000 2.042 26 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 26 L C 2.409 179.263 176.870 -0.026 0.000 1.076 26 L CA 1.282 55.932 54.840 -0.316 0.000 0.749 26 L CB -0.873 40.913 42.059 -0.455 0.000 0.893 26 L HN 0.161 nan 8.230 nan 0.000 0.432 27 V N 0.037 119.951 119.914 -0.000 0.000 2.332 27 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 27 V C 2.713 178.819 176.094 0.020 0.000 1.055 27 V CA 2.118 64.450 62.300 0.054 0.000 1.038 27 V CB -0.540 31.303 31.823 0.033 0.000 0.651 27 V HN 0.664 nan 8.190 nan 0.000 0.450 28 S N -0.771 114.899 115.700 -0.051 0.000 2.447 28 S HA -0.185 4.285 4.470 -0.000 0.000 0.233 28 S C 1.679 176.230 174.600 -0.082 0.000 1.006 28 S CA 0.917 59.079 58.200 -0.063 0.000 0.957 28 S CB -0.246 62.909 63.200 -0.075 0.000 0.773 28 S HN 0.585 nan 8.310 nan 0.000 0.507 29 Q N 0.403 120.134 119.800 -0.115 0.000 2.319 29 Q HA 0.321 4.661 4.340 -0.000 0.000 0.202 29 Q C 1.318 177.411 176.000 0.156 0.000 0.896 29 Q CA 0.682 56.478 55.803 -0.012 0.000 0.942 29 Q CB 0.569 29.236 28.738 -0.118 0.000 1.083 29 Q HN 0.806 nan 8.270 nan 0.000 0.510 30 G N -0.854 108.028 108.800 0.137 0.000 2.205 30 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.180 30 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.180 30 G C -0.342 174.575 174.900 0.029 0.000 1.004 30 G CA -0.668 44.462 45.100 0.051 0.000 0.670 30 G HN 0.174 nan 8.290 nan 0.000 0.496 31 W N 2.074 123.344 121.300 -0.049 0.000 2.315 31 W HA 0.594 5.254 4.660 -0.000 0.000 0.316 31 W C 0.367 176.879 176.519 -0.011 0.000 1.211 31 W CA -0.168 57.149 57.345 -0.046 0.000 1.201 31 W CB 1.349 30.709 29.460 -0.167 0.000 1.184 31 W HN 0.093 nan 8.180 nan 0.000 0.544 32 S N 2.648 118.452 115.700 0.173 0.000 2.516 32 S HA -0.032 4.438 4.470 -0.000 0.000 0.282 32 S C 1.238 175.888 174.600 0.083 0.000 1.286 32 S CA -0.394 57.864 58.200 0.095 0.000 1.066 32 S CB 1.276 64.515 63.200 0.064 0.000 0.884 32 S HN 0.434 nan 8.310 nan 0.000 0.491 33 R N 3.021 123.545 120.500 0.040 0.000 2.105 33 R HA -0.139 4.200 4.340 -0.000 0.000 0.239 33 R C 1.511 177.772 176.300 -0.065 0.000 1.135 33 R CA 2.100 58.201 56.100 0.002 0.000 0.967 33 R CB -0.347 29.952 30.300 -0.001 0.000 0.861 33 R HN 0.801 nan 8.270 nan 0.000 0.442 34 D N -0.448 119.912 120.400 -0.067 0.000 2.363 34 D HA -0.108 4.532 4.640 -0.000 0.000 0.226 34 D C 0.349 176.522 176.300 -0.211 0.000 1.020 34 D CA 0.656 54.570 54.000 -0.143 0.000 0.892 34 D CB 0.043 40.801 40.800 -0.070 0.000 0.900 34 D HN 0.299 nan 8.370 nan 0.000 0.531 35 K N 0.147 120.500 120.400 -0.078 0.000 2.455 35 K HA 0.293 4.613 4.320 -0.000 0.000 0.206 35 K C -0.061 176.607 176.600 0.113 0.000 1.027 35 K CA -0.175 56.161 56.287 0.081 0.000 1.113 35 K CB 1.062 33.663 32.500 0.168 0.000 0.850 35 K HN 0.096 nan 8.250 nan 0.000 0.503 36 L N 1.837 122.999 121.223 -0.103 0.000 2.318 36 L HA 0.419 4.759 4.340 -0.000 0.000 0.277 36 L C -0.992 175.794 176.870 -0.140 0.000 1.008 36 L CA -0.961 53.864 54.840 -0.025 0.000 0.846 36 L CB 0.441 42.478 42.059 -0.035 0.000 1.220 36 L HN -0.013 nan 8.230 nan 0.000 0.423 37 Y N 1.664 121.980 120.300 0.027 0.000 2.528 37 Y HA 0.760 5.310 4.550 -0.000 0.000 0.335 37 Y C 0.267 176.200 175.900 0.055 0.000 1.093 37 Y CA -0.964 57.199 58.100 0.106 0.000 1.134 37 Y CB 2.106 40.672 38.460 0.177 0.000 1.253 37 Y HN 0.510 nan 8.280 nan 0.000 0.478 38 A N 1.588 124.537 122.820 0.215 0.000 2.375 38 A HA 0.593 4.913 4.320 -0.000 0.000 0.295 38 A C -1.319 175.997 177.584 -0.446 0.000 1.066 38 A CA -0.727 51.238 52.037 -0.119 0.000 0.722 38 A CB 0.984 19.940 19.000 -0.073 0.000 1.206 38 A HN 0.619 nan 8.150 nan 0.000 0.435 39 V N 2.251 121.589 119.914 -0.960 0.000 2.881 39 V HA 0.351 4.471 4.120 -0.000 0.000 0.303 39 V C -0.691 174.797 176.094 -1.009 0.000 1.070 39 V CA -0.059 61.258 62.300 -1.639 0.000 1.074 39 V CB 1.250 32.049 31.823 -1.707 0.000 1.012 39 V HN 0.851 nan 8.190 nan 0.000 0.482 40 D N 4.594 124.467 120.400 -0.879 0.000 2.375 40 D HA 0.400 5.040 4.640 -0.000 0.000 0.247 40 D C -1.090 174.916 176.300 -0.489 0.000 1.061 40 D CA 0.117 53.844 54.000 -0.455 0.000 0.834 40 D CB 1.701 42.392 40.800 -0.182 0.000 1.247 40 D HN 0.348 nan 8.370 nan 0.000 0.489 41 F N 1.503 121.445 119.950 -0.013 0.000 2.480 41 F HA 0.277 4.804 4.527 -0.000 0.000 0.329 41 F C 1.428 177.246 175.800 0.030 0.000 1.091 41 F CA -1.107 56.834 58.000 -0.098 0.000 0.972 41 F CB 1.056 39.916 39.000 -0.233 0.000 1.150 41 F HN 0.472 nan 8.300 nan 0.000 0.467 42 W N -0.225 121.206 121.300 0.219 0.000 2.863 42 W HA 0.097 4.757 4.660 -0.000 0.000 0.258 42 W C -0.146 176.444 176.519 0.118 0.000 1.298 42 W CA 0.127 57.552 57.345 0.133 0.000 1.451 42 W CB -0.279 29.238 29.460 0.094 0.000 1.107 42 W HN 0.372 nan 8.180 nan 0.000 0.641 43 D N 2.732 122.912 120.400 -0.368 0.000 2.393 43 D HA 0.053 4.693 4.640 -0.000 0.000 0.232 43 D C 1.284 177.513 176.300 -0.119 0.000 1.192 43 D CA 0.110 53.892 54.000 -0.363 0.000 0.882 43 D CB 1.142 41.483 40.800 -0.766 0.000 1.038 43 D HN -0.230 nan 8.370 nan 0.000 0.499 44 K N 1.718 122.124 120.400 0.011 0.000 2.281 44 K HA -0.096 4.224 4.320 -0.000 0.000 0.203 44 K C 1.609 178.203 176.600 -0.010 0.000 1.046 44 K CA 1.057 57.366 56.287 0.036 0.000 0.938 44 K CB -0.516 32.016 32.500 0.053 0.000 0.737 44 K HN 0.539 nan 8.250 nan 0.000 0.458 45 T N -2.751 111.766 114.554 -0.062 0.000 3.107 45 T HA 0.179 4.529 4.350 -0.000 0.000 0.249 45 T C 1.247 175.862 174.700 -0.142 0.000 1.096 45 T CA 0.499 62.550 62.100 -0.082 0.000 1.012 45 T CB -0.007 68.816 68.868 -0.076 0.000 0.977 45 T HN 0.295 nan 8.240 nan 0.000 0.527 46 G N 2.703 111.374 108.800 -0.216 0.000 2.283 46 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.280 46 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.280 46 G C 0.196 174.879 174.900 -0.363 0.000 1.029 46 G CA 0.437 45.328 45.100 -0.348 0.000 0.840 46 G HN 1.202 nan 8.290 nan 0.000 0.505 47 T N -2.153 112.209 114.554 -0.321 0.000 2.940 47 T HA 0.282 4.632 4.350 -0.000 0.000 0.309 47 T C 1.518 175.993 174.700 -0.376 0.000 1.056 47 T CA 0.199 62.133 62.100 -0.276 0.000 1.137 47 T CB 1.059 69.818 68.868 -0.181 0.000 0.976 47 T HN 0.108 nan 8.240 nan 0.000 0.547 48 N N 0.802 119.253 118.700 -0.416 0.000 2.166 48 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 48 N C 1.326 176.382 175.510 -0.757 0.000 1.019 48 N CA 1.136 53.760 53.050 -0.710 0.000 0.856 48 N CB -0.749 37.132 38.487 -1.010 0.000 0.993 48 N HN 0.814 nan 8.380 nan 0.000 0.426 49 Y N 1.937 121.909 120.300 -0.548 0.000 2.151 49 Y HA -0.189 4.361 4.550 -0.000 0.000 0.284 49 Y C 1.878 177.669 175.900 -0.182 0.000 1.166 49 Y CA 1.685 59.614 58.100 -0.287 0.000 1.163 49 Y CB -0.121 38.251 38.460 -0.147 0.000 0.974 49 Y HN 0.081 nan 8.280 nan 0.000 0.511 50 N N -0.278 118.323 118.700 -0.165 0.000 2.305 50 N HA -0.098 4.642 4.740 -0.000 0.000 0.179 50 N C 1.283 176.569 175.510 -0.373 0.000 1.019 50 N CA 1.118 54.001 53.050 -0.279 0.000 0.869 50 N CB -0.462 37.675 38.487 -0.584 0.000 1.000 50 N HN 0.360 nan 8.380 nan 0.000 0.431 51 N N 0.778 119.179 118.700 -0.498 0.000 2.216 51 N HA -0.018 4.722 4.740 -0.000 0.000 0.183 51 N C 1.813 177.202 175.510 -0.202 0.000 1.017 51 N CA 0.941 53.654 53.050 -0.561 0.000 0.861 51 N CB -0.709 37.069 38.487 -1.181 0.000 0.986 51 N HN 0.237 nan 8.380 nan 0.000 0.428 52 G N 1.881 110.594 108.800 -0.145 0.000 2.553 52 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 52 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 52 G C -0.735 174.256 174.900 0.150 0.000 1.195 52 G CA 0.815 46.009 45.100 0.157 0.000 0.779 52 G HN 0.337 nan 8.290 nan 0.000 0.577 53 P HA -0.032 nan 4.420 nan 0.000 0.215 53 P C 2.147 179.514 177.300 0.113 0.000 1.153 53 P CA 0.921 64.085 63.100 0.107 0.000 0.853 53 P CB -0.098 31.644 31.700 0.071 0.000 0.788 54 V N -0.412 119.590 119.914 0.146 0.000 2.295 54 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 54 V C 2.362 178.532 176.094 0.126 0.000 1.049 54 V CA 1.622 64.039 62.300 0.195 0.000 1.024 54 V CB -1.279 30.728 31.823 0.306 0.000 0.648 54 V HN 0.065 nan 8.190 nan 0.000 0.447 55 L N 0.144 121.442 121.223 0.125 0.000 2.131 55 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 55 L C 2.589 179.272 176.870 -0.313 0.000 1.092 55 L CA 2.311 57.110 54.840 -0.068 0.000 0.759 55 L CB -0.722 41.287 42.059 -0.084 0.000 0.903 55 L HN 0.337 nan 8.230 nan 0.000 0.435 56 S N -0.634 114.906 115.700 -0.267 0.000 2.368 56 S HA -0.180 4.290 4.470 -0.000 0.000 0.224 56 S C 2.190 176.773 174.600 -0.028 0.000 1.029 56 S CA 1.210 59.306 58.200 -0.175 0.000 0.988 56 S CB -0.205 63.086 63.200 0.151 0.000 0.838 56 S HN 0.557 nan 8.310 nan 0.000 0.462 57 R N -0.839 119.676 120.500 0.025 0.000 2.092 57 R HA -0.010 4.330 4.340 -0.000 0.000 0.231 57 R C 2.105 178.415 176.300 0.017 0.000 1.119 57 R CA 1.544 57.667 56.100 0.038 0.000 0.970 57 R CB -0.551 29.793 30.300 0.072 0.000 0.864 57 R HN 0.510 nan 8.270 nan 0.000 0.440 58 F N 1.112 120.989 119.950 -0.122 0.000 2.146 58 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 58 F C 2.100 177.786 175.800 -0.190 0.000 1.096 58 F CA 1.188 59.093 58.000 -0.157 0.000 1.275 58 F CB -0.166 38.712 39.000 -0.202 0.000 1.008 58 F HN -0.288 nan 8.300 nan 0.000 0.480 59 V N 0.088 119.953 119.914 -0.082 0.000 2.343 59 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 59 V C 2.329 178.322 176.094 -0.168 0.000 1.051 59 V CA 2.094 64.309 62.300 -0.141 0.000 1.036 59 V CB -0.790 30.994 31.823 -0.065 0.000 0.654 59 V HN 0.335 nan 8.190 nan 0.000 0.451 60 Q N 0.663 120.402 119.800 -0.100 0.000 2.124 60 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 60 Q C 2.184 178.088 176.000 -0.160 0.000 0.977 60 Q CA 2.032 57.785 55.803 -0.083 0.000 0.850 60 Q CB -0.438 28.283 28.738 -0.029 0.000 0.901 60 Q HN 0.624 nan 8.270 nan 0.000 0.429 61 K N -1.019 119.238 120.400 -0.238 0.000 2.057 61 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 61 K C 1.815 178.178 176.600 -0.394 0.000 1.049 61 K CA 1.426 57.538 56.287 -0.292 0.000 0.931 61 K CB -0.047 32.236 32.500 -0.362 0.000 0.714 61 K HN 0.146 nan 8.250 nan 0.000 0.440 62 V N 1.813 121.374 119.914 -0.589 0.000 2.343 62 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 62 V C 2.290 178.157 176.094 -0.378 0.000 1.051 62 V CA 1.623 63.489 62.300 -0.722 0.000 1.036 62 V CB -0.383 30.913 31.823 -0.877 0.000 0.654 62 V HN 0.323 nan 8.190 nan 0.000 0.451 63 L N -0.303 120.773 121.223 -0.245 0.000 2.056 63 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 63 L C 2.329 179.134 176.870 -0.108 0.000 1.078 63 L CA 1.484 56.244 54.840 -0.133 0.000 0.749 63 L CB -0.818 41.191 42.059 -0.083 0.000 0.901 63 L HN 0.310 nan 8.230 nan 0.000 0.433 64 D N 0.072 120.401 120.400 -0.119 0.000 2.218 64 D HA -0.172 4.468 4.640 -0.000 0.000 0.204 64 D C 1.926 178.182 176.300 -0.072 0.000 0.976 64 D CA 1.145 55.095 54.000 -0.084 0.000 0.853 64 D CB 0.067 40.816 40.800 -0.084 0.000 0.939 64 D HN 0.450 nan 8.370 nan 0.000 0.481 65 E N -1.048 119.095 120.200 -0.095 0.000 2.415 65 E HA 0.002 4.352 4.350 -0.000 0.000 0.197 65 E C 1.661 178.256 176.600 -0.008 0.000 1.007 65 E CA 0.618 56.991 56.400 -0.044 0.000 0.890 65 E CB 0.516 30.197 29.700 -0.032 0.000 0.891 65 E HN 0.281 nan 8.360 nan 0.000 0.496 66 T N -4.206 110.331 114.554 -0.029 0.000 2.990 66 T HA 0.257 4.607 4.350 -0.000 0.000 0.249 66 T C 1.653 176.350 174.700 -0.004 0.000 1.039 66 T CA 0.475 62.579 62.100 0.007 0.000 1.036 66 T CB 0.816 69.696 68.868 0.020 0.000 0.994 66 T HN 0.170 nan 8.240 nan 0.000 0.489 67 G N 1.709 110.496 108.800 -0.022 0.000 2.179 67 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.260 67 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.260 67 G C 0.387 175.278 174.900 -0.015 0.000 0.977 67 G CA 0.076 45.165 45.100 -0.017 0.000 0.641 67 G HN 1.202 nan 8.290 nan 0.000 0.533 68 A N -0.282 122.529 122.820 -0.015 0.000 2.366 68 A HA 0.714 5.034 4.320 -0.000 0.000 0.249 68 A C 1.260 178.836 177.584 -0.013 0.000 1.084 68 A CA 1.155 53.187 52.037 -0.008 0.000 0.794 68 A CB 0.516 19.517 19.000 0.003 0.000 1.034 68 A HN 0.503 nan 8.150 nan 0.000 0.491 69 K N -0.410 119.986 120.400 -0.007 0.000 2.323 69 K HA 0.082 4.402 4.320 -0.000 0.000 0.197 69 K C 0.011 176.609 176.600 -0.003 0.000 1.043 69 K CA 0.938 57.221 56.287 -0.007 0.000 0.997 69 K CB -0.025 32.471 32.500 -0.006 0.000 0.807 69 K HN 0.658 nan 8.250 nan 0.000 0.497 70 K N 0.321 120.723 120.400 0.003 0.000 2.536 70 K HA 0.277 4.597 4.320 -0.000 0.000 0.269 70 K C -1.251 175.362 176.600 0.021 0.000 0.965 70 K CA -0.995 55.300 56.287 0.012 0.000 0.860 70 K CB 2.534 35.040 32.500 0.011 0.000 1.423 70 K HN -0.079 nan 8.250 nan 0.000 0.438 71 V N -2.102 117.830 119.914 0.030 0.000 3.019 71 V HA 0.597 4.717 4.120 -0.000 0.000 0.317 71 V C -0.905 175.218 176.094 0.049 0.000 1.094 71 V CA -0.766 61.557 62.300 0.039 0.000 1.000 71 V CB 1.912 33.747 31.823 0.019 0.000 1.060 71 V HN 0.595 nan 8.190 nan 0.000 0.443 72 D N 1.614 122.051 120.400 0.061 0.000 2.268 72 D HA 0.667 5.307 4.640 -0.000 0.000 0.249 72 D C -0.699 175.614 176.300 0.020 0.000 1.008 72 D CA -0.158 53.867 54.000 0.043 0.000 0.939 72 D CB 1.905 42.752 40.800 0.079 0.000 1.170 72 D HN 0.468 nan 8.370 nan 0.000 0.468 73 I N 1.123 121.690 120.570 -0.006 0.000 2.545 73 I HA 0.293 4.463 4.170 -0.000 0.000 0.292 73 I C -0.503 175.590 176.117 -0.039 0.000 1.040 73 I CA -0.817 60.473 61.300 -0.017 0.000 1.068 73 I CB 1.766 39.780 38.000 0.023 0.000 1.251 73 I HN 0.015 nan 8.210 nan 0.000 0.424 74 V N 5.116 124.977 119.914 -0.088 0.000 2.376 74 V HA 0.729 4.849 4.120 -0.000 0.000 0.287 74 V C 0.194 176.272 176.094 -0.028 0.000 1.015 74 V CA -0.539 61.717 62.300 -0.073 0.000 0.834 74 V CB 1.458 33.188 31.823 -0.155 0.000 1.001 74 V HN 0.871 nan 8.190 nan 0.000 0.428 75 A N 3.696 126.576 122.820 0.100 0.000 2.350 75 A HA 0.759 5.079 4.320 -0.000 0.000 0.324 75 A C -0.816 176.950 177.584 0.302 0.000 1.118 75 A CA -0.568 51.586 52.037 0.194 0.000 0.783 75 A CB 1.120 20.204 19.000 0.141 0.000 1.236 75 A HN 0.918 nan 8.150 nan 0.000 0.457 76 H N 1.826 121.043 119.070 0.246 0.000 2.495 76 H HA 0.498 5.054 4.556 -0.000 0.000 0.348 76 H C 0.876 176.280 175.328 0.128 0.000 1.113 76 H CA 0.524 56.661 56.048 0.149 0.000 1.195 76 H CB 1.508 31.302 29.762 0.053 0.000 1.521 76 H HN 1.096 nan 8.280 nan 0.000 0.509 77 S N 2.749 118.291 115.700 -0.263 0.000 4.050 77 S HA -0.396 4.074 4.470 -0.000 0.000 0.602 77 S C 1.665 176.216 174.600 -0.082 0.000 2.030 77 S CA 2.027 60.100 58.200 -0.211 0.000 4.208 77 S CB -0.899 62.138 63.200 -0.271 0.000 0.290 77 S HN 0.818 nan 8.310 nan 0.000 0.615 78 M N 2.345 121.898 119.600 -0.079 0.000 2.346 78 M HA 0.057 4.537 4.480 -0.000 0.000 0.263 78 M C 1.857 178.118 176.300 -0.065 0.000 1.064 78 M CA 2.583 57.834 55.300 -0.082 0.000 1.083 78 M CB -1.235 31.304 32.600 -0.102 0.000 1.399 78 M HN 0.613 nan 8.290 nan 0.000 0.435 79 G N -1.130 107.671 108.800 0.002 0.000 2.462 79 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.220 79 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.220 79 G C 1.492 176.427 174.900 0.057 0.000 1.121 79 G CA 0.763 45.892 45.100 0.049 0.000 0.758 79 G HN 0.627 nan 8.290 nan 0.000 0.559 80 G N 0.960 109.794 108.800 0.057 0.000 2.402 80 G HA2 0.084 4.044 3.960 -0.000 0.000 0.216 80 G HA3 0.084 4.044 3.960 -0.000 0.000 0.216 80 G C 2.021 176.958 174.900 0.062 0.000 1.162 80 G CA 1.405 46.550 45.100 0.076 0.000 0.777 80 G HN 0.599 nan 8.290 nan 0.000 0.539 81 A N 1.445 124.272 122.820 0.012 0.000 1.898 81 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 81 A C 2.286 179.894 177.584 0.040 0.000 1.181 81 A CA 1.842 53.884 52.037 0.009 0.000 0.620 81 A CB -0.440 18.530 19.000 -0.049 0.000 0.819 81 A HN 0.340 nan 8.150 nan 0.000 0.442 82 N N -0.010 118.677 118.700 -0.022 0.000 2.120 82 N HA -0.113 4.626 4.740 -0.000 0.000 0.188 82 N C 1.722 177.328 175.510 0.158 0.000 1.024 82 N CA 1.958 54.996 53.050 -0.019 0.000 0.852 82 N CB -0.981 37.387 38.487 -0.199 0.000 1.003 82 N HN 0.489 nan 8.380 nan 0.000 0.424 83 T N 2.026 116.676 114.554 0.159 0.000 2.708 83 T HA -0.006 4.344 4.350 -0.000 0.000 0.266 83 T C 2.167 177.030 174.700 0.272 0.000 1.037 83 T CA 0.690 62.936 62.100 0.244 0.000 1.146 83 T CB -0.281 68.703 68.868 0.194 0.000 0.865 83 T HN 0.132 nan 8.240 nan 0.000 0.435 84 L N -0.429 120.922 121.223 0.213 0.000 2.083 84 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 84 L C 2.354 179.323 176.870 0.165 0.000 1.083 84 L CA 1.366 56.314 54.840 0.180 0.000 0.752 84 L CB -0.515 41.620 42.059 0.127 0.000 0.899 84 L HN 0.289 nan 8.230 nan 0.000 0.433 85 Y N -0.570 119.774 120.300 0.074 0.000 2.200 85 Y HA -0.349 4.201 4.550 -0.000 0.000 0.290 85 Y C 2.638 178.598 175.900 0.099 0.000 1.137 85 Y CA 1.630 59.766 58.100 0.059 0.000 1.163 85 Y CB -0.334 38.146 38.460 0.034 0.000 0.988 85 Y HN 0.186 nan 8.280 nan 0.000 0.518 86 Y N 0.381 120.764 120.300 0.139 0.000 2.181 86 Y HA -0.230 4.320 4.550 -0.000 0.000 0.288 86 Y C 1.951 177.844 175.900 -0.011 0.000 1.146 86 Y CA 1.759 59.897 58.100 0.063 0.000 1.164 86 Y CB -0.687 37.840 38.460 0.112 0.000 0.982 86 Y HN 0.200 nan 8.280 nan 0.000 0.515 87 I N 0.150 120.615 120.570 -0.175 0.000 2.353 87 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 87 I C 2.586 178.594 176.117 -0.182 0.000 1.119 87 I CA 1.450 62.595 61.300 -0.258 0.000 1.417 87 I CB -0.367 37.602 38.000 -0.051 0.000 1.078 87 I HN 0.142 nan 8.210 nan 0.000 0.421 88 K N 1.275 121.595 120.400 -0.134 0.000 2.044 88 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 88 K C 1.488 177.971 176.600 -0.195 0.000 1.049 88 K CA 1.794 57.999 56.287 -0.137 0.000 0.945 88 K CB 0.036 32.473 32.500 -0.104 0.000 0.724 88 K HN 0.348 nan 8.250 nan 0.000 0.440 89 N N -0.491 118.019 118.700 -0.317 0.000 2.414 89 N HA 0.129 4.869 4.740 -0.000 0.000 0.177 89 N C 0.568 175.934 175.510 -0.241 0.000 1.062 89 N CA -0.179 52.673 53.050 -0.331 0.000 0.890 89 N CB 0.517 38.653 38.487 -0.585 0.000 1.070 89 N HN 0.006 nan 8.380 nan 0.000 0.454 90 L N 0.276 121.367 121.223 -0.220 0.000 2.884 90 L HA 0.233 4.573 4.340 -0.000 0.000 0.199 90 L C 0.677 177.470 176.870 -0.129 0.000 1.828 90 L CA -0.514 54.269 54.840 -0.094 0.000 2.124 90 L CB 0.027 42.136 42.059 0.084 0.000 2.736 90 L HN 0.120 nan 8.230 nan 0.000 0.592 91 D N -0.509 119.844 120.400 -0.078 0.000 2.358 91 D HA 0.011 4.651 4.640 -0.000 0.000 0.224 91 D C 1.289 177.418 176.300 -0.285 0.000 1.123 91 D CA 0.318 54.254 54.000 -0.106 0.000 0.833 91 D CB 0.201 41.014 40.800 0.021 0.000 0.946 91 D HN 0.580 nan 8.370 nan 0.000 0.505 92 G N 0.782 109.091 108.800 -0.819 0.000 2.650 92 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.214 92 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.214 92 G C 1.562 176.185 174.900 -0.462 0.000 1.136 92 G CA 0.366 44.772 45.100 -1.157 0.000 0.789 92 G HN 0.388 nan 8.290 nan 0.000 0.536 93 G N 1.618 110.231 108.800 -0.312 0.000 2.507 93 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.221 93 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.221 93 G C 1.258 176.096 174.900 -0.102 0.000 1.119 93 G CA 1.416 46.419 45.100 -0.162 0.000 0.751 93 G HN 0.674 nan 8.290 nan 0.000 0.574 94 N N -1.663 116.980 118.700 -0.094 0.000 2.299 94 N HA 0.201 4.941 4.740 -0.000 0.000 0.246 94 N C 0.694 176.183 175.510 -0.035 0.000 1.254 94 N CA -0.275 52.743 53.050 -0.052 0.000 0.879 94 N CB 0.484 38.948 38.487 -0.038 0.000 1.214 94 N HN 0.222 nan 8.380 nan 0.000 0.510 95 K N -0.277 120.100 120.400 -0.038 0.000 2.438 95 K HA 0.292 4.612 4.320 -0.000 0.000 0.206 95 K C -0.688 175.934 176.600 0.036 0.000 1.081 95 K CA -0.009 56.286 56.287 0.013 0.000 1.053 95 K CB 1.611 34.151 32.500 0.067 0.000 0.908 95 K HN -0.026 nan 8.250 nan 0.000 0.556 96 V N 0.659 120.575 119.914 0.003 0.000 2.540 96 V HA 0.403 4.523 4.120 -0.000 0.000 0.302 96 V C 0.201 176.276 176.094 -0.033 0.000 1.035 96 V CA -0.449 61.855 62.300 0.007 0.000 0.873 96 V CB 1.574 33.402 31.823 0.008 0.000 0.992 96 V HN 0.183 nan 8.190 nan 0.000 0.428 97 A N 4.062 126.866 122.820 -0.028 0.000 2.106 97 A HA 0.394 4.714 4.320 -0.000 0.000 0.218 97 A C 0.680 178.217 177.584 -0.078 0.000 1.718 97 A CA 0.180 52.196 52.037 -0.035 0.000 0.768 97 A CB 0.090 19.092 19.000 0.003 0.000 1.321 97 A HN 0.671 nan 8.150 nan 0.000 0.567 98 N N 0.057 118.726 118.700 -0.053 0.000 2.400 98 N HA 0.518 5.258 4.740 -0.000 0.000 0.288 98 N C -1.484 173.957 175.510 -0.115 0.000 1.024 98 N CA -0.043 52.960 53.050 -0.079 0.000 0.894 98 N CB 2.155 40.644 38.487 0.004 0.000 1.173 98 N HN 0.069 nan 8.380 nan 0.000 0.487 99 V N 1.991 121.778 119.914 -0.213 0.000 2.540 99 V HA 0.462 4.582 4.120 -0.000 0.000 0.302 99 V C -0.268 175.796 176.094 -0.050 0.000 1.035 99 V CA -0.733 61.467 62.300 -0.168 0.000 0.873 99 V CB 2.158 33.779 31.823 -0.337 0.000 0.992 99 V HN 0.311 nan 8.190 nan 0.000 0.428 100 V N 3.854 123.772 119.914 0.007 0.000 2.483 100 V HA 0.572 4.692 4.120 -0.000 0.000 0.297 100 V C 0.089 176.230 176.094 0.078 0.000 1.027 100 V CA -0.462 61.863 62.300 0.042 0.000 0.855 100 V CB 2.267 34.093 31.823 0.006 0.000 0.995 100 V HN 1.013 nan 8.190 nan 0.000 0.424 101 T N 3.492 118.115 114.554 0.116 0.000 2.859 101 T HA 0.814 5.164 4.350 -0.000 0.000 0.281 101 T C -0.731 174.049 174.700 0.134 0.000 1.005 101 T CA -0.694 61.488 62.100 0.137 0.000 1.025 101 T CB 1.464 70.421 68.868 0.150 0.000 0.977 101 T HN 0.365 nan 8.240 nan 0.000 0.458 102 L N 2.637 123.961 121.223 0.168 0.000 2.318 102 L HA 0.602 4.942 4.340 -0.000 0.000 0.277 102 L C 1.219 178.221 176.870 0.219 0.000 1.008 102 L CA -0.940 54.010 54.840 0.182 0.000 0.846 102 L CB 1.113 43.288 42.059 0.193 0.000 1.220 102 L HN 1.165 nan 8.230 nan 0.000 0.423 103 G N 2.283 111.191 108.800 0.180 0.000 2.341 103 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.292 103 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.292 103 G C 0.570 175.504 174.900 0.055 0.000 1.021 103 G CA 0.220 45.406 45.100 0.142 0.000 0.905 103 G HN 0.922 nan 8.290 nan 0.000 0.508 104 G N -0.667 108.175 108.800 0.069 0.000 2.398 104 G HA2 0.614 4.574 3.960 -0.000 0.000 0.246 104 G HA3 0.614 4.574 3.960 -0.000 0.000 0.246 104 G C 0.665 175.540 174.900 -0.042 0.000 1.289 104 G CA 0.436 45.550 45.100 0.022 0.000 0.869 104 G HN 1.603 nan 8.290 nan 0.000 0.543 105 A N 3.001 125.778 122.820 -0.071 0.000 3.168 105 A HA 0.224 4.544 4.320 -0.000 0.000 0.260 105 A C 1.492 179.023 177.584 -0.088 0.000 1.598 105 A CA -0.621 51.347 52.037 -0.115 0.000 1.285 105 A CB -0.382 18.544 19.000 -0.123 0.000 1.149 105 A HN 0.631 nan 8.150 nan 0.000 0.630 106 N N 1.172 119.829 118.700 -0.071 0.000 2.142 106 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 106 N C 1.317 176.797 175.510 -0.050 0.000 1.023 106 N CA 1.092 54.119 53.050 -0.039 0.000 0.852 106 N CB -0.182 38.294 38.487 -0.018 0.000 0.998 106 N HN 0.637 nan 8.380 nan 0.000 0.424 107 R N 0.832 121.281 120.500 -0.084 0.000 2.357 107 R HA 0.115 4.455 4.340 -0.000 0.000 0.202 107 R C 1.735 178.008 176.300 -0.045 0.000 1.047 107 R CA 0.089 56.153 56.100 -0.060 0.000 1.034 107 R CB -0.217 30.045 30.300 -0.064 0.000 0.875 107 R HN 0.250 nan 8.270 nan 0.000 0.473 108 L N -0.467 120.722 121.223 -0.057 0.000 2.291 108 L HA -0.094 4.246 4.340 -0.000 0.000 0.214 108 L C 1.512 178.377 176.870 -0.008 0.000 1.120 108 L CA 1.130 55.944 54.840 -0.044 0.000 0.799 108 L CB -0.048 41.972 42.059 -0.066 0.000 0.925 108 L HN 0.180 nan 8.230 nan 0.000 0.446 109 T N -3.096 111.464 114.554 0.009 0.000 3.071 109 T HA 0.062 4.412 4.350 -0.000 0.000 0.239 109 T C 0.648 175.371 174.700 0.038 0.000 0.997 109 T CA 0.541 62.675 62.100 0.056 0.000 1.134 109 T CB 0.659 69.585 68.868 0.098 0.000 0.928 109 T HN 0.175 nan 8.240 nan 0.000 0.453 110 T N -0.704 113.856 114.554 0.009 0.000 2.886 110 T HA 0.514 4.864 4.350 -0.000 0.000 0.330 110 T C 0.070 174.751 174.700 -0.031 0.000 1.488 110 T CA -0.043 62.051 62.100 -0.010 0.000 1.054 110 T CB 1.430 70.287 68.868 -0.018 0.000 1.348 110 T HN 0.087 nan 8.240 nan 0.000 0.489 111 G N 1.869 110.650 108.800 -0.032 0.000 3.088 111 G HA2 0.292 4.251 3.960 -0.000 0.000 0.217 111 G HA3 0.292 4.251 3.960 -0.000 0.000 0.217 111 G C 0.119 174.980 174.900 -0.064 0.000 1.159 111 G CA -0.097 44.980 45.100 -0.038 0.000 0.760 111 G HN 0.583 nan 8.290 nan 0.000 0.550 112 K N 0.199 120.548 120.400 -0.086 0.000 2.203 112 K HA 0.618 4.938 4.320 -0.000 0.000 0.251 112 K C -0.589 175.869 176.600 -0.235 0.000 0.944 112 K CA -0.847 55.367 56.287 -0.122 0.000 0.829 112 K CB 2.425 34.876 32.500 -0.083 0.000 1.125 112 K HN -0.029 nan 8.250 nan 0.000 0.430 113 A N 3.867 126.493 122.820 -0.322 0.000 2.805 113 A HA 0.187 4.507 4.320 -0.000 0.000 0.301 113 A C 0.116 177.464 177.584 -0.393 0.000 1.557 113 A CA -0.408 51.204 52.037 -0.708 0.000 1.254 113 A CB -0.885 17.773 19.000 -0.569 0.000 1.114 113 A HN 0.645 nan 8.150 nan 0.000 0.553 114 L N 4.271 125.335 121.223 -0.265 0.000 2.584 114 L HA 0.055 4.395 4.340 -0.000 0.000 0.272 114 L C -0.826 176.133 176.870 0.150 0.000 1.195 114 L CA -1.019 53.811 54.840 -0.016 0.000 0.920 114 L CB 0.552 42.622 42.059 0.018 0.000 1.173 114 L HN 0.538 nan 8.230 nan 0.000 0.489 115 P HA -0.061 nan 4.420 nan 0.000 0.226 115 P C 0.838 178.188 177.300 0.082 0.000 1.153 115 P CA 1.206 64.376 63.100 0.116 0.000 0.777 115 P CB 0.398 32.133 31.700 0.059 0.000 0.794 116 G N -0.138 108.693 108.800 0.052 0.000 2.615 116 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.218 116 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.218 116 G C 0.391 175.283 174.900 -0.012 0.000 1.339 116 G CA 0.284 45.388 45.100 0.006 0.000 0.884 116 G HN 0.308 nan 8.290 nan 0.000 0.559 117 T N -2.924 111.613 114.554 -0.028 0.000 3.145 117 T HA 0.416 4.766 4.350 -0.000 0.000 0.281 117 T C 0.127 174.815 174.700 -0.021 0.000 1.003 117 T CA 1.022 63.106 62.100 -0.027 0.000 0.901 117 T CB 0.619 69.463 68.868 -0.040 0.000 1.112 117 T HN 0.682 nan 8.240 nan 0.000 0.535 118 D N 3.536 123.926 120.400 -0.016 0.000 2.380 118 D HA 0.265 4.905 4.640 -0.000 0.000 0.230 118 D C -0.944 175.352 176.300 -0.005 0.000 1.154 118 D CA -2.467 51.526 54.000 -0.012 0.000 0.859 118 D CB 1.803 42.596 40.800 -0.012 0.000 1.045 118 D HN 0.047 nan 8.370 nan 0.000 0.495 119 P HA -0.131 nan 4.420 nan 0.000 0.223 119 P C 0.405 177.705 177.300 0.000 0.000 1.144 119 P CA 0.731 63.830 63.100 -0.002 0.000 0.783 119 P CB 0.501 32.199 31.700 -0.004 0.000 0.771 120 N N -0.658 118.042 118.700 -0.001 0.000 2.392 120 N HA 0.000 4.740 4.740 -0.000 0.000 0.177 120 N C 0.750 176.262 175.510 0.003 0.000 1.066 120 N CA 0.474 53.524 53.050 0.001 0.000 0.895 120 N CB 0.440 38.926 38.487 -0.002 0.000 0.988 120 N HN 0.374 nan 8.380 nan 0.000 0.457 121 Q N 0.522 120.325 119.800 0.004 0.000 2.364 121 Q HA 0.178 4.518 4.340 -0.000 0.000 0.251 121 Q C -1.536 174.471 176.000 0.011 0.000 0.927 121 Q CA -0.545 55.263 55.803 0.008 0.000 0.924 121 Q CB 1.504 30.245 28.738 0.005 0.000 1.419 121 Q HN -0.089 nan 8.270 nan 0.000 0.427 122 K N 2.816 123.230 120.400 0.022 0.000 2.219 122 K HA 0.351 4.670 4.320 -0.000 0.000 0.258 122 K C 0.007 176.625 176.600 0.030 0.000 1.008 122 K CA -0.281 56.028 56.287 0.037 0.000 0.928 122 K CB 0.718 33.253 32.500 0.060 0.000 0.983 122 K HN 0.498 nan 8.250 nan 0.000 0.484 123 I N 2.768 123.363 120.570 0.041 0.000 2.588 123 I HA 0.019 4.189 4.170 -0.000 0.000 0.283 123 I C 0.038 176.130 176.117 -0.041 0.000 1.119 123 I CA -0.109 61.159 61.300 -0.054 0.000 1.419 123 I CB 0.257 38.205 38.000 -0.087 0.000 1.394 123 I HN 0.234 nan 8.210 nan 0.000 0.562 124 L N 7.024 128.158 121.223 -0.147 0.000 2.309 124 L HA 0.439 4.779 4.340 -0.000 0.000 0.282 124 L C -1.093 175.664 176.870 -0.189 0.000 1.036 124 L CA -0.689 54.128 54.840 -0.039 0.000 0.806 124 L CB 0.981 43.038 42.059 -0.003 0.000 1.220 124 L HN 0.416 nan 8.230 nan 0.000 0.429 125 Y N 0.283 120.605 120.300 0.038 0.000 2.446 125 Y HA 0.483 5.033 4.550 -0.000 0.000 0.345 125 Y C 0.038 175.962 175.900 0.041 0.000 0.984 125 Y CA -0.815 57.310 58.100 0.042 0.000 1.058 125 Y CB 2.450 40.935 38.460 0.043 0.000 1.220 125 Y HN 0.353 nan 8.280 nan 0.000 0.455 126 T N 1.638 116.303 114.554 0.186 0.000 2.906 126 T HA 0.282 4.632 4.350 -0.000 0.000 0.302 126 T C -0.816 173.959 174.700 0.125 0.000 1.002 126 T CA -0.796 61.374 62.100 0.117 0.000 0.988 126 T CB 1.011 69.915 68.868 0.060 0.000 0.972 126 T HN 0.494 nan 8.240 nan 0.000 0.447 127 S N 4.182 119.962 115.700 0.133 0.000 2.448 127 S HA 0.615 5.085 4.470 -0.000 0.000 0.320 127 S C -0.142 174.513 174.600 0.090 0.000 1.071 127 S CA -0.718 57.581 58.200 0.165 0.000 1.113 127 S CB -0.182 63.157 63.200 0.232 0.000 0.972 127 S HN 0.570 nan 8.310 nan 0.000 0.465 128 I N 6.353 126.949 120.570 0.044 0.000 2.392 128 I HA 0.513 4.683 4.170 -0.000 0.000 0.295 128 I C -0.815 175.302 176.117 -0.001 0.000 0.985 128 I CA -0.910 60.325 61.300 -0.109 0.000 1.221 128 I CB 1.093 39.049 38.000 -0.072 0.000 1.366 128 I HN 0.711 nan 8.210 nan 0.000 0.467 129 Y N 2.693 122.984 120.300 -0.016 0.000 2.581 129 Y HA 0.688 5.238 4.550 -0.000 0.000 0.337 129 Y C -0.823 175.048 175.900 -0.048 0.000 1.108 129 Y CA -1.244 56.847 58.100 -0.015 0.000 1.033 129 Y CB 1.299 39.752 38.460 -0.012 0.000 1.318 129 Y HN 0.398 nan 8.280 nan 0.000 0.459 130 S N 0.344 116.137 115.700 0.155 0.000 2.500 130 S HA 0.411 4.881 4.470 -0.000 0.000 0.301 130 S C 0.583 175.251 174.600 0.114 0.000 1.092 130 S CA -0.117 58.117 58.200 0.057 0.000 1.030 130 S CB 1.193 64.410 63.200 0.029 0.000 1.031 130 S HN 1.128 nan 8.310 nan 0.000 0.483 131 S N 3.323 119.083 115.700 0.099 0.000 2.537 131 S HA 0.006 4.476 4.470 -0.000 0.000 0.240 131 S C 1.397 176.065 174.600 0.113 0.000 0.981 131 S CA 0.651 58.932 58.200 0.134 0.000 0.948 131 S CB -0.312 63.004 63.200 0.193 0.000 0.759 131 S HN 0.894 nan 8.310 nan 0.000 0.531 132 A N 0.878 123.761 122.820 0.105 0.000 2.275 132 A HA 0.213 4.533 4.320 -0.000 0.000 0.212 132 A C 0.726 178.360 177.584 0.083 0.000 1.201 132 A CA -0.117 51.973 52.037 0.089 0.000 0.843 132 A CB -0.169 18.884 19.000 0.088 0.000 0.873 132 A HN 0.433 nan 8.150 nan 0.000 0.492 133 D N 0.474 120.928 120.400 0.089 0.000 2.358 133 D HA 0.172 4.812 4.640 -0.000 0.000 0.258 133 D C 0.612 176.944 176.300 0.053 0.000 1.223 133 D CA 0.251 54.308 54.000 0.094 0.000 0.886 133 D CB 0.482 41.344 40.800 0.104 0.000 1.120 133 D HN 0.303 nan 8.370 nan 0.000 0.482 134 M N 4.043 123.669 119.600 0.043 0.000 2.453 134 M HA 0.058 4.538 4.480 -0.000 0.000 0.239 134 M C 0.736 177.005 176.300 -0.052 0.000 1.151 134 M CA -0.248 55.056 55.300 0.006 0.000 0.989 134 M CB 0.729 33.339 32.600 0.017 0.000 1.548 134 M HN 0.408 nan 8.290 nan 0.000 0.479 135 I N -1.117 119.387 120.570 -0.110 0.000 3.443 135 I HA 0.156 4.326 4.170 -0.000 0.000 0.277 135 I C 0.698 176.688 176.117 -0.212 0.000 1.169 135 I CA 0.743 61.892 61.300 -0.250 0.000 1.419 135 I CB 0.371 37.976 38.000 -0.658 0.000 1.331 135 I HN -0.183 nan 8.210 nan 0.000 0.458 136 V N 3.284 123.101 119.914 -0.162 0.000 2.378 136 V HA 0.343 4.463 4.120 -0.000 0.000 0.288 136 V C 0.241 176.266 176.094 -0.115 0.000 1.016 136 V CA -0.492 61.721 62.300 -0.145 0.000 0.840 136 V CB 1.436 33.183 31.823 -0.127 0.000 0.994 136 V HN 0.151 nan 8.190 nan 0.000 0.431 137 M N 3.860 123.371 119.600 -0.147 0.000 2.248 137 M HA 0.120 4.600 4.480 -0.000 0.000 0.345 137 M C 1.265 177.442 176.300 -0.204 0.000 1.243 137 M CA 0.023 55.252 55.300 -0.118 0.000 1.090 137 M CB 0.184 32.742 32.600 -0.070 0.000 1.683 137 M HN 0.566 nan 8.290 nan 0.000 0.450 138 N N 1.559 120.181 118.700 -0.130 0.000 2.205 138 N HA -0.197 4.543 4.740 -0.000 0.000 0.186 138 N C 1.347 176.627 175.510 -0.384 0.000 1.015 138 N CA 1.466 54.338 53.050 -0.298 0.000 0.862 138 N CB -0.536 37.810 38.487 -0.235 0.000 0.986 138 N HN 0.775 nan 8.380 nan 0.000 0.429 139 Y N 0.030 120.192 120.300 -0.231 0.000 2.403 139 Y HA 0.061 4.610 4.550 -0.000 0.000 0.291 139 Y C 1.770 177.567 175.900 -0.171 0.000 1.143 139 Y CA 0.798 58.782 58.100 -0.194 0.000 1.257 139 Y CB -0.705 37.686 38.460 -0.115 0.000 0.984 139 Y HN -0.048 nan 8.280 nan 0.000 0.550 140 L N -0.324 120.432 121.223 -0.778 0.000 2.395 140 L HA -0.043 4.297 4.340 -0.000 0.000 0.218 140 L C 2.116 178.803 176.870 -0.304 0.000 1.130 140 L CA 0.866 55.347 54.840 -0.599 0.000 0.826 140 L CB -0.325 41.355 42.059 -0.631 0.000 0.941 140 L HN 0.220 nan 8.230 nan 0.000 0.451 141 S N -0.993 114.524 115.700 -0.305 0.000 2.458 141 S HA 0.081 4.551 4.470 -0.000 0.000 0.223 141 S C 0.851 175.373 174.600 -0.131 0.000 1.019 141 S CA 0.059 58.147 58.200 -0.185 0.000 0.937 141 S CB 0.037 63.140 63.200 -0.161 0.000 0.788 141 S HN 0.302 nan 8.310 nan 0.000 0.511 142 R N 1.255 121.615 120.500 -0.234 0.000 2.489 142 R HA 0.317 4.657 4.340 -0.000 0.000 0.287 142 R C -0.844 175.434 176.300 -0.036 0.000 1.053 142 R CA 0.374 56.423 56.100 -0.085 0.000 1.036 142 R CB 0.227 30.464 30.300 -0.105 0.000 0.966 142 R HN 0.236 nan 8.270 nan 0.000 0.432 143 L N 2.999 124.218 121.223 -0.006 0.000 2.362 143 L HA 0.266 4.606 4.340 -0.000 0.000 0.275 143 L C -0.637 176.204 176.870 -0.049 0.000 0.998 143 L CA -1.090 53.714 54.840 -0.059 0.000 0.820 143 L CB 2.060 44.042 42.059 -0.129 0.000 1.270 143 L HN 0.485 nan 8.230 nan 0.000 0.415 144 D N 2.734 123.102 120.400 -0.055 0.000 2.434 144 D HA 0.306 4.946 4.640 -0.000 0.000 0.252 144 D C 1.086 177.355 176.300 -0.051 0.000 1.185 144 D CA 1.256 55.234 54.000 -0.036 0.000 0.886 144 D CB 1.321 42.102 40.800 -0.032 0.000 1.148 144 D HN 0.839 nan 8.370 nan 0.000 0.483 145 G N 1.134 109.922 108.800 -0.019 0.000 2.234 145 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.235 145 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.235 145 G C 0.515 175.423 174.900 0.014 0.000 0.997 145 G CA 0.171 45.266 45.100 -0.009 0.000 0.623 145 G HN 0.854 nan 8.290 nan 0.000 0.514 146 A N -0.019 122.804 122.820 0.005 0.000 2.257 146 A HA 0.790 5.110 4.320 -0.000 0.000 0.289 146 A C 0.695 178.331 177.584 0.086 0.000 1.095 146 A CA 0.335 52.412 52.037 0.066 0.000 0.836 146 A CB 0.458 19.488 19.000 0.049 0.000 1.111 146 A HN 0.765 nan 8.150 nan 0.000 0.497 147 R N 1.693 122.258 120.500 0.108 0.000 2.248 147 R HA 0.095 4.435 4.340 -0.000 0.000 0.337 147 R C -1.131 175.218 176.300 0.081 0.000 1.106 147 R CA -0.269 55.879 56.100 0.080 0.000 0.959 147 R CB -0.251 30.091 30.300 0.069 0.000 1.075 147 R HN 0.696 nan 8.270 nan 0.000 0.480 148 N N 3.959 122.713 118.700 0.090 0.000 2.414 148 N HA 0.141 4.881 4.740 -0.000 0.000 0.256 148 N C -1.038 174.453 175.510 -0.030 0.000 1.029 148 N CA -0.206 52.926 53.050 0.137 0.000 0.948 148 N CB 2.076 40.723 38.487 0.267 0.000 1.102 148 N HN 0.239 nan 8.380 nan 0.000 0.496 149 V N 2.566 122.326 119.914 -0.256 0.000 2.350 149 V HA 0.231 4.351 4.120 -0.000 0.000 0.285 149 V C 0.242 175.866 176.094 -0.784 0.000 1.014 149 V CA -0.774 61.304 62.300 -0.370 0.000 0.831 149 V CB 1.527 33.216 31.823 -0.224 0.000 1.000 149 V HN 0.549 nan 8.190 nan 0.000 0.433 150 Q N 5.223 124.659 119.800 -0.606 0.000 2.278 150 Q HA 0.689 5.029 4.340 -0.000 0.000 0.257 150 Q C -0.607 175.119 176.000 -0.456 0.000 0.928 150 Q CA -0.409 55.032 55.803 -0.604 0.000 0.932 150 Q CB 1.381 30.001 28.738 -0.197 0.000 1.221 150 Q HN 0.878 nan 8.270 nan 0.000 0.434 151 I N -0.388 119.898 120.570 -0.474 0.000 3.264 151 I HA 0.645 4.815 4.170 -0.000 0.000 0.309 151 I C -1.033 174.728 176.117 -0.593 0.000 1.099 151 I CA -1.167 59.881 61.300 -0.420 0.000 0.989 151 I CB 1.981 39.859 38.000 -0.204 0.000 1.250 151 I HN 0.639 nan 8.210 nan 0.000 0.478 152 H N -0.855 118.213 119.070 -0.003 0.000 2.908 152 H HA 0.688 5.244 4.556 -0.000 0.000 0.350 152 H C 0.581 175.918 175.328 0.015 0.000 1.217 152 H CA 0.103 56.161 56.048 0.016 0.000 1.168 152 H CB 1.710 31.482 29.762 0.017 0.000 1.891 152 H HN 1.012 nan 8.280 nan 0.000 0.566 153 G N -0.465 108.435 108.800 0.168 0.000 2.708 153 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.229 153 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.229 153 G C 0.066 175.006 174.900 0.067 0.000 1.236 153 G CA 0.413 45.570 45.100 0.094 0.000 0.749 153 G HN 0.545 nan 8.290 nan 0.000 0.515 154 V N 2.224 122.171 119.914 0.055 0.000 2.732 154 V HA 0.619 4.739 4.120 -0.000 0.000 0.297 154 V C 1.329 177.461 176.094 0.063 0.000 1.060 154 V CA 0.499 62.827 62.300 0.046 0.000 1.038 154 V CB 1.257 33.094 31.823 0.023 0.000 1.003 154 V HN 0.911 nan 8.190 nan 0.000 0.481 155 G N 0.663 109.507 108.800 0.074 0.000 2.753 155 G HA2 0.311 4.271 3.960 -0.000 0.000 0.285 155 G HA3 0.311 4.271 3.960 -0.000 0.000 0.285 155 G C 0.642 175.628 174.900 0.143 0.000 1.344 155 G CA -0.086 45.077 45.100 0.106 0.000 1.050 155 G HN 0.829 nan 8.290 nan 0.000 0.532 156 H N -0.738 118.378 119.070 0.076 0.000 2.357 156 H HA -0.136 4.420 4.556 -0.000 0.000 0.296 156 H C 2.077 177.515 175.328 0.182 0.000 1.108 156 H CA 2.161 58.280 56.048 0.118 0.000 1.273 156 H CB 0.140 29.942 29.762 0.067 0.000 1.367 156 H HN 0.188 nan 8.280 nan 0.000 0.498 157 I N -0.538 120.041 120.570 0.014 0.000 2.585 157 I HA 0.060 4.230 4.170 -0.000 0.000 0.254 157 I C 2.740 178.856 176.117 -0.000 0.000 1.129 157 I CA 1.119 62.383 61.300 -0.060 0.000 1.455 157 I CB -1.598 36.431 38.000 0.048 0.000 1.111 157 I HN 0.462 nan 8.210 nan 0.000 0.433 158 G N 1.356 110.188 108.800 0.053 0.000 2.479 158 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.220 158 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.220 158 G C 1.792 176.681 174.900 -0.018 0.000 1.115 158 G CA 0.295 45.435 45.100 0.067 0.000 0.757 158 G HN 0.316 nan 8.290 nan 0.000 0.560 159 L N -0.359 120.821 121.223 -0.071 0.000 2.265 159 L HA 0.019 4.359 4.340 -0.000 0.000 0.215 159 L C 2.407 179.112 176.870 -0.275 0.000 1.117 159 L CA 0.505 55.273 54.840 -0.120 0.000 0.782 159 L CB -0.131 41.904 42.059 -0.040 0.000 0.914 159 L HN 0.244 nan 8.230 nan 0.000 0.441 160 L N -2.101 118.846 121.223 -0.460 0.000 2.529 160 L HA -0.022 4.318 4.340 -0.000 0.000 0.223 160 L C 0.134 176.446 176.870 -0.929 0.000 1.113 160 L CA 0.167 54.533 54.840 -0.791 0.000 0.861 160 L CB 0.175 41.538 42.059 -1.159 0.000 1.012 160 L HN 0.173 nan 8.230 nan 0.000 0.461 161 Y N -1.123 119.088 120.300 -0.148 0.000 2.614 161 Y HA 0.319 4.869 4.550 -0.000 0.000 0.296 161 Y C 0.286 176.127 175.900 -0.099 0.000 0.942 161 Y CA -0.541 57.494 58.100 -0.108 0.000 1.111 161 Y CB 0.898 39.305 38.460 -0.088 0.000 1.182 161 Y HN -0.155 nan 8.280 nan 0.000 0.624 162 S N -0.553 115.114 115.700 -0.055 0.000 2.473 162 S HA 0.339 4.809 4.470 -0.000 0.000 0.307 162 S C 1.119 175.641 174.600 -0.129 0.000 1.094 162 S CA -0.171 57.990 58.200 -0.066 0.000 1.070 162 S CB 1.694 64.850 63.200 -0.073 0.000 1.019 162 S HN 0.366 nan 8.310 nan 0.000 0.480 163 S N 3.110 118.754 115.700 -0.093 0.000 2.356 163 S HA -0.178 4.292 4.470 -0.000 0.000 0.223 163 S C 1.808 176.318 174.600 -0.150 0.000 1.032 163 S CA 2.066 60.193 58.200 -0.122 0.000 1.005 163 S CB -0.558 62.614 63.200 -0.047 0.000 0.867 163 S HN 0.870 nan 8.310 nan 0.000 0.449 164 Q N 0.132 119.872 119.800 -0.099 0.000 2.084 164 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 164 Q C 2.029 177.953 176.000 -0.128 0.000 0.978 164 Q CA 2.010 57.760 55.803 -0.089 0.000 0.844 164 Q CB -0.232 28.472 28.738 -0.056 0.000 0.898 164 Q HN 0.479 nan 8.270 nan 0.000 0.426 165 V N 1.878 121.705 119.914 -0.145 0.000 2.295 165 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 165 V C 2.010 177.963 176.094 -0.235 0.000 1.049 165 V CA 1.958 64.162 62.300 -0.160 0.000 1.024 165 V CB -0.816 30.918 31.823 -0.148 0.000 0.648 165 V HN 0.461 nan 8.190 nan 0.000 0.447 166 N N 0.382 118.852 118.700 -0.383 0.000 2.104 166 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 166 N C 2.088 177.274 175.510 -0.541 0.000 1.024 166 N CA 1.890 54.501 53.050 -0.732 0.000 0.853 166 N CB -0.532 37.088 38.487 -1.445 0.000 1.008 166 N HN 0.414 nan 8.380 nan 0.000 0.424 167 S N 0.966 116.480 115.700 -0.309 0.000 2.382 167 S HA 0.021 4.491 4.470 -0.000 0.000 0.228 167 S C 2.109 176.696 174.600 -0.021 0.000 1.027 167 S CA 0.606 58.774 58.200 -0.055 0.000 0.991 167 S CB -0.196 62.993 63.200 -0.018 0.000 0.823 167 S HN 0.256 nan 8.310 nan 0.000 0.469 168 L N 0.825 122.007 121.223 -0.069 0.000 2.093 168 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 168 L C 2.141 178.990 176.870 -0.036 0.000 1.085 168 L CA 0.975 55.789 54.840 -0.043 0.000 0.755 168 L CB -0.531 41.489 42.059 -0.066 0.000 0.904 168 L HN 0.300 nan 8.230 nan 0.000 0.435 169 I N -0.075 120.450 120.570 -0.076 0.000 2.226 169 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 169 I C 2.704 178.784 176.117 -0.062 0.000 1.100 169 I CA 1.323 62.574 61.300 -0.082 0.000 1.374 169 I CB -0.300 37.619 38.000 -0.135 0.000 1.057 169 I HN 0.253 nan 8.210 nan 0.000 0.413 170 K N 1.312 121.712 120.400 -0.001 0.000 2.032 170 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 170 K C 1.946 178.641 176.600 0.158 0.000 1.048 170 K CA 1.701 58.035 56.287 0.077 0.000 0.927 170 K CB -0.029 32.615 32.500 0.241 0.000 0.712 170 K HN 0.334 nan 8.250 nan 0.000 0.441 171 E N -0.619 119.648 120.200 0.112 0.000 2.058 171 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 171 E C 2.044 178.704 176.600 0.099 0.000 0.997 171 E CA 1.186 57.650 56.400 0.106 0.000 0.801 171 E CB -0.227 29.513 29.700 0.067 0.000 0.746 171 E HN 0.562 nan 8.360 nan 0.000 0.450 172 G N 1.296 110.135 108.800 0.065 0.000 2.402 172 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 172 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 172 G C 1.560 176.509 174.900 0.082 0.000 1.162 172 G CA 0.356 45.490 45.100 0.056 0.000 0.777 172 G HN 0.088 nan 8.290 nan 0.000 0.539 173 L N 0.425 121.711 121.223 0.106 0.000 2.376 173 L HA 0.068 4.408 4.340 -0.000 0.000 0.219 173 L C 1.543 178.607 176.870 0.324 0.000 1.133 173 L CA 0.364 55.323 54.840 0.197 0.000 0.816 173 L CB -0.188 41.969 42.059 0.164 0.000 0.933 173 L HN 0.108 nan 8.230 nan 0.000 0.449 174 N N 0.503 119.378 118.700 0.293 0.000 2.295 174 N HA 0.100 4.840 4.740 -0.000 0.000 0.221 174 N C 1.044 176.643 175.510 0.147 0.000 1.129 174 N CA 0.770 53.973 53.050 0.255 0.000 0.836 174 N CB 0.806 39.445 38.487 0.252 0.000 1.040 174 N HN 0.331 nan 8.380 nan 0.000 0.494 175 G N -0.147 108.726 108.800 0.122 0.000 2.149 175 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.235 175 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.235 175 G C 0.824 175.764 174.900 0.067 0.000 1.018 175 G CA 0.086 45.233 45.100 0.078 0.000 0.728 175 G HN 0.450 nan 8.290 nan 0.000 0.508 176 G N -0.282 108.562 108.800 0.073 0.000 3.233 176 G HA2 0.536 4.496 3.960 -0.000 0.000 0.227 176 G HA3 0.536 4.496 3.960 -0.000 0.000 0.227 176 G C 0.984 175.918 174.900 0.056 0.000 1.175 176 G CA 0.966 46.103 45.100 0.062 0.000 0.781 176 G HN 1.068 nan 8.290 nan 0.000 0.542 177 G N -0.680 108.154 108.800 0.057 0.000 2.508 177 G HA2 0.555 4.515 3.960 -0.000 0.000 0.278 177 G HA3 0.555 4.515 3.960 -0.000 0.000 0.278 177 G C -0.402 174.544 174.900 0.077 0.000 1.389 177 G CA -0.437 44.705 45.100 0.069 0.000 1.050 177 G HN 0.359 nan 8.290 nan 0.000 0.522 178 Q N -1.325 118.539 119.800 0.107 0.000 2.456 178 Q HA 0.460 4.800 4.340 -0.000 0.000 0.284 178 Q C -1.572 174.513 176.000 0.141 0.000 1.061 178 Q CA -0.890 54.974 55.803 0.100 0.000 0.799 178 Q CB 2.607 31.393 28.738 0.080 0.000 1.445 178 Q HN 0.459 nan 8.270 nan 0.000 0.411 179 N N 0.138 118.903 118.700 0.109 0.000 2.905 179 N HA 0.044 4.784 4.740 -0.000 0.000 0.255 179 N C -0.652 174.898 175.510 0.066 0.000 1.199 179 N CA 0.101 53.219 53.050 0.112 0.000 0.911 179 N CB 1.441 40.033 38.487 0.175 0.000 1.550 179 N HN 0.707 nan 8.380 nan 0.000 0.599 180 T N -0.846 113.734 114.554 0.044 0.000 3.081 180 T HA 0.225 4.575 4.350 -0.000 0.000 0.250 180 T C 0.558 175.271 174.700 0.021 0.000 1.100 180 T CA 0.322 62.439 62.100 0.029 0.000 1.038 180 T CB -0.091 68.789 68.868 0.021 0.000 0.962 180 T HN 0.418 nan 8.240 nan 0.000 0.516 181 N N 0.000 118.712 118.700 0.020 0.000 1.763 181 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 181 N CA 0.000 53.057 53.050 0.011 0.000 0.885 181 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667