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 2wvc_1_A DATA FIRST_RESID 8 DATA SEQUENCE DSIIRFSVSL QQNLLDELDN RIIKNGYSSR SELVRDMIRE KLVEDXXXED DATA SEQUENCE NPNDESKIAV LVVIYDGGQR ELNQRMIDIQ HASGTHVLCT THIHMDEHNC DATA SEQUENCE LETIILQGNS FEIQRLQLEI GGLRGVKFAK LTKAS 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.309 176.300 0.015 0.000 2.045 8 D CA 0.000 54.007 54.000 0.012 0.000 0.868 8 D CB 0.000 40.806 40.800 0.009 0.000 0.688 9 S N -0.577 115.133 115.700 0.017 0.000 2.389 9 S HA 0.732 5.199 4.470 -0.006 0.000 0.230 9 S C 0.092 174.707 174.600 0.024 0.000 1.197 9 S CA -0.113 58.097 58.200 0.018 0.000 1.092 9 S CB 0.656 63.866 63.200 0.016 0.000 1.050 9 S HN 0.377 nan 8.310 nan 0.000 0.466 10 I N 1.991 122.576 120.570 0.025 0.000 2.330 10 I HA 0.430 4.597 4.170 -0.006 0.000 0.289 10 I C -0.387 175.753 176.117 0.039 0.000 1.001 10 I CA -0.983 60.336 61.300 0.032 0.000 1.193 10 I CB 0.657 38.672 38.000 0.026 0.000 1.345 10 I HN 0.535 nan 8.210 nan 0.000 0.461 11 I N 5.454 126.058 120.570 0.058 0.000 2.577 11 I HA 0.632 4.799 4.170 -0.006 0.000 0.305 11 I C 0.361 176.535 176.117 0.094 0.000 0.986 11 I CA -1.111 60.234 61.300 0.075 0.000 1.189 11 I CB 1.222 39.276 38.000 0.090 0.000 1.355 11 I HN 0.419 nan 8.210 nan 0.000 0.476 12 R N 2.079 122.632 120.500 0.089 0.000 2.562 12 R HA 0.758 5.095 4.340 -0.006 0.000 0.298 12 R C -1.211 175.178 176.300 0.148 0.000 0.961 12 R CA -0.370 55.767 56.100 0.062 0.000 0.881 12 R CB 2.214 32.516 30.300 0.004 0.000 1.159 12 R HN 0.840 nan 8.270 nan 0.000 0.450 13 F N -1.387 118.563 119.950 -0.001 0.000 2.603 13 F HA 0.613 5.136 4.527 -0.006 0.000 0.317 13 F C -0.576 175.223 175.800 -0.002 0.000 1.066 13 F CA -1.090 56.910 58.000 -0.001 0.000 0.941 13 F CB 1.856 40.855 39.000 -0.001 0.000 1.291 13 F HN 0.271 nan 8.300 nan 0.000 0.472 14 S N 1.337 117.097 115.700 0.102 0.000 2.508 14 S HA 0.798 5.264 4.470 -0.006 0.000 0.284 14 S C -1.090 173.542 174.600 0.054 0.000 1.192 14 S CA -0.434 57.759 58.200 -0.013 0.000 1.070 14 S CB 1.100 64.320 63.200 0.033 0.000 1.004 14 S HN 0.614 nan 8.310 nan 0.000 0.493 15 V N 3.788 123.675 119.914 -0.046 0.000 2.735 15 V HA 0.653 4.769 4.120 -0.006 0.000 0.310 15 V C -0.497 175.599 176.094 0.004 0.000 1.061 15 V CA -0.900 61.412 62.300 0.019 0.000 0.913 15 V CB 2.189 34.000 31.823 -0.019 0.000 1.005 15 V HN 0.960 nan 8.190 nan 0.000 0.428 16 S N 4.613 120.328 115.700 0.025 0.000 2.552 16 S HA 0.843 5.309 4.470 -0.006 0.000 0.314 16 S C -0.978 173.630 174.600 0.013 0.000 1.099 16 S CA -0.691 57.518 58.200 0.014 0.000 1.070 16 S CB 1.169 64.382 63.200 0.021 0.000 0.998 16 S HN 0.523 nan 8.310 nan 0.000 0.474 17 L N 1.873 123.098 121.223 0.005 0.000 2.354 17 L HA 0.715 5.051 4.340 -0.006 0.000 0.269 17 L C 0.666 177.541 176.870 0.007 0.000 1.005 17 L CA -0.951 53.892 54.840 0.006 0.000 0.819 17 L CB 1.827 43.884 42.059 -0.003 0.000 1.311 17 L HN 0.872 nan 8.230 nan 0.000 0.423 18 Q N 1.395 121.202 119.800 0.012 0.000 2.364 18 Q HA 0.071 4.408 4.340 -0.006 0.000 0.267 18 Q C 0.684 176.689 176.000 0.007 0.000 0.999 18 Q CA -0.054 55.756 55.803 0.012 0.000 0.886 18 Q CB 0.406 29.156 28.738 0.020 0.000 1.243 18 Q HN 0.697 nan 8.270 nan 0.000 0.415 19 Q N 1.090 120.892 119.800 0.004 0.000 2.082 19 Q HA -0.273 4.064 4.340 -0.006 0.000 0.211 19 Q C 1.823 177.824 176.000 0.001 0.000 1.002 19 Q CA 2.408 58.211 55.803 0.000 0.000 0.868 19 Q CB -0.154 28.583 28.738 -0.002 0.000 0.931 19 Q HN 1.097 nan 8.270 nan 0.000 0.414 20 N N 0.294 118.997 118.700 0.005 0.000 2.149 20 N HA -0.194 4.542 4.740 -0.006 0.000 0.188 20 N C 1.827 177.342 175.510 0.008 0.000 1.019 20 N CA 1.226 54.281 53.050 0.007 0.000 0.857 20 N CB -0.700 37.795 38.487 0.013 0.000 0.997 20 N HN 0.179 nan 8.380 nan 0.000 0.426 21 L N 0.279 121.508 121.223 0.010 0.000 2.072 21 L HA 0.102 4.439 4.340 -0.006 0.000 0.205 21 L C 2.449 179.315 176.870 -0.006 0.000 1.079 21 L CA 0.851 55.694 54.840 0.005 0.000 0.752 21 L CB -1.074 40.990 42.059 0.009 0.000 0.906 21 L HN 0.193 nan 8.230 nan 0.000 0.436 22 L N -0.630 120.589 121.223 -0.007 0.000 2.046 22 L HA -0.207 4.129 4.340 -0.006 0.000 0.208 22 L C 2.029 178.891 176.870 -0.013 0.000 1.077 22 L CA 1.831 56.662 54.840 -0.014 0.000 0.747 22 L CB -0.807 41.244 42.059 -0.013 0.000 0.896 22 L HN 0.277 nan 8.230 nan 0.000 0.432 23 D N -0.710 119.686 120.400 -0.008 0.000 2.144 23 D HA -0.206 4.430 4.640 -0.006 0.000 0.199 23 D C 2.065 178.361 176.300 -0.006 0.000 0.984 23 D CA 1.247 55.244 54.000 -0.006 0.000 0.834 23 D CB 0.082 40.880 40.800 -0.003 0.000 0.955 23 D HN 0.448 nan 8.370 nan 0.000 0.465 24 E N 0.518 120.714 120.200 -0.006 0.000 2.107 24 E HA -0.105 4.241 4.350 -0.006 0.000 0.191 24 E C 1.995 178.586 176.600 -0.015 0.000 0.982 24 E CA 0.333 56.729 56.400 -0.007 0.000 0.809 24 E CB -0.333 29.364 29.700 -0.004 0.000 0.756 24 E HN 0.157 nan 8.360 nan 0.000 0.459 25 L N 0.778 121.987 121.223 -0.024 0.000 2.017 25 L HA -0.164 4.172 4.340 -0.006 0.000 0.208 25 L C 1.522 178.372 176.870 -0.034 0.000 1.073 25 L CA 2.176 56.992 54.840 -0.040 0.000 0.745 25 L CB -0.562 41.468 42.059 -0.048 0.000 0.894 25 L HN 0.077 nan 8.230 nan 0.000 0.432 26 D N -0.567 119.820 120.400 -0.022 0.000 2.123 26 D HA -0.246 4.390 4.640 -0.006 0.000 0.196 26 D C 1.975 178.275 176.300 -0.001 0.000 0.992 26 D CA 1.531 55.524 54.000 -0.012 0.000 0.833 26 D CB -0.473 40.322 40.800 -0.009 0.000 0.954 26 D HN 0.564 nan 8.370 nan 0.000 0.455 27 N N 0.461 119.161 118.700 -0.001 0.000 2.120 27 N HA -0.206 4.530 4.740 -0.006 0.000 0.188 27 N C 1.894 177.412 175.510 0.014 0.000 1.024 27 N CA 0.741 53.795 53.050 0.007 0.000 0.852 27 N CB 0.137 38.626 38.487 0.005 0.000 1.003 27 N HN -0.084 nan 8.380 nan 0.000 0.424 28 R N 1.340 121.843 120.500 0.005 0.000 2.092 28 R HA 0.094 4.430 4.340 -0.006 0.000 0.231 28 R C 2.163 178.490 176.300 0.046 0.000 1.119 28 R CA 0.891 56.998 56.100 0.013 0.000 0.970 28 R CB -0.673 29.615 30.300 -0.020 0.000 0.864 28 R HN 0.341 nan 8.270 nan 0.000 0.440 29 I N -0.047 120.539 120.570 0.027 0.000 2.163 29 I HA -0.306 3.861 4.170 -0.006 0.000 0.243 29 I C 2.030 178.223 176.117 0.127 0.000 1.085 29 I CA 1.506 62.858 61.300 0.087 0.000 1.347 29 I CB -0.245 37.780 38.000 0.041 0.000 1.044 29 I HN 0.136 nan 8.210 nan 0.000 0.408 30 I N 0.388 121.000 120.570 0.069 0.000 2.202 30 I HA -0.263 3.904 4.170 -0.006 0.000 0.242 30 I C 2.491 178.640 176.117 0.054 0.000 1.091 30 I CA 1.398 62.730 61.300 0.053 0.000 1.368 30 I CB -0.398 37.621 38.000 0.031 0.000 1.058 30 I HN 0.105 nan 8.210 nan 0.000 0.410 31 K N 0.657 121.089 120.400 0.053 0.000 2.097 31 K HA -0.149 4.168 4.320 -0.006 0.000 0.206 31 K C 1.225 177.861 176.600 0.059 0.000 1.049 31 K CA 1.464 57.779 56.287 0.046 0.000 0.933 31 K CB -0.166 32.357 32.500 0.039 0.000 0.717 31 K HN 0.242 nan 8.250 nan 0.000 0.442 32 N N -0.915 117.851 118.700 0.111 0.000 2.270 32 N HA 0.072 4.809 4.740 -0.006 0.000 0.198 32 N C 0.188 175.724 175.510 0.044 0.000 1.117 32 N CA 0.661 53.789 53.050 0.131 0.000 0.845 32 N CB 1.359 40.010 38.487 0.272 0.000 0.980 32 N HN 0.304 nan 8.380 nan 0.000 0.486 33 G N -0.083 108.739 108.800 0.036 0.000 2.160 33 G HA2 -0.304 3.652 3.960 -0.006 0.000 0.244 33 G HA3 -0.304 3.652 3.960 -0.006 0.000 0.244 33 G C -0.395 174.427 174.900 -0.130 0.000 1.022 33 G CA -0.148 44.918 45.100 -0.056 0.000 0.741 33 G HN 0.315 nan 8.290 nan 0.000 0.508 34 Y N -0.047 120.250 120.300 -0.005 0.000 2.326 34 Y HA 0.512 5.058 4.550 -0.006 0.000 0.324 34 Y C 1.778 177.673 175.900 -0.007 0.000 1.291 34 Y CA 0.423 58.520 58.100 -0.006 0.000 1.348 34 Y CB 1.560 40.015 38.460 -0.007 0.000 1.294 34 Y HN 0.053 nan 8.280 nan 0.000 0.525 35 S N -0.428 115.365 115.700 0.154 0.000 2.502 35 S HA 0.104 4.570 4.470 -0.006 0.000 0.215 35 S C -0.252 174.388 174.600 0.067 0.000 1.009 35 S CA 0.357 58.603 58.200 0.077 0.000 0.908 35 S CB 0.056 63.282 63.200 0.043 0.000 0.801 35 S HN 0.640 nan 8.310 nan 0.000 0.505 36 S N -0.242 115.509 115.700 0.084 0.000 2.588 36 S HA 0.496 4.963 4.470 -0.006 0.000 0.269 36 S C 0.055 174.660 174.600 0.007 0.000 1.157 36 S CA -0.970 57.250 58.200 0.034 0.000 0.824 36 S CB 1.257 64.467 63.200 0.018 0.000 1.126 36 S HN 0.075 nan 8.310 nan 0.000 0.464 37 R N 0.891 121.375 120.500 -0.026 0.000 2.091 37 R HA -0.059 4.278 4.340 -0.006 0.000 0.238 37 R C 2.449 178.701 176.300 -0.079 0.000 1.136 37 R CA 1.695 57.757 56.100 -0.063 0.000 0.959 37 R CB -0.754 29.508 30.300 -0.063 0.000 0.856 37 R HN 0.700 nan 8.270 nan 0.000 0.437 38 S N 0.665 116.327 115.700 -0.064 0.000 2.383 38 S HA -0.227 4.239 4.470 -0.006 0.000 0.229 38 S C 1.947 176.522 174.600 -0.040 0.000 1.030 38 S CA 1.597 59.753 58.200 -0.072 0.000 1.002 38 S CB -0.056 63.108 63.200 -0.060 0.000 0.829 38 S HN 0.414 nan 8.310 nan 0.000 0.467 39 E N -0.259 119.940 120.200 -0.001 0.000 2.047 39 E HA -0.136 4.211 4.350 -0.006 0.000 0.191 39 E C 2.124 178.732 176.600 0.013 0.000 0.987 39 E CA 1.227 57.664 56.400 0.063 0.000 0.799 39 E CB -0.261 29.533 29.700 0.157 0.000 0.752 39 E HN 0.477 nan 8.360 nan 0.000 0.449 40 L N 0.658 121.780 121.223 -0.169 0.000 2.005 40 L HA -0.124 4.212 4.340 -0.006 0.000 0.207 40 L C 2.296 179.001 176.870 -0.275 0.000 1.072 40 L CA 1.402 55.916 54.840 -0.543 0.000 0.744 40 L CB -0.655 41.000 42.059 -0.674 0.000 0.895 40 L HN 0.038 nan 8.230 nan 0.000 0.433 41 V N 0.215 120.030 119.914 -0.165 0.000 2.392 41 V HA -0.313 3.803 4.120 -0.006 0.000 0.249 41 V C 2.816 178.890 176.094 -0.035 0.000 1.059 41 V CA 2.136 64.382 62.300 -0.091 0.000 1.051 41 V CB -0.820 30.955 31.823 -0.080 0.000 0.658 41 V HN 0.539 nan 8.190 nan 0.000 0.455 42 R N 0.027 120.514 120.500 -0.021 0.000 2.073 42 R HA -0.191 4.146 4.340 -0.006 0.000 0.234 42 R C 2.045 178.363 176.300 0.030 0.000 1.134 42 R CA 2.153 58.270 56.100 0.027 0.000 0.952 42 R CB -0.330 29.991 30.300 0.036 0.000 0.850 42 R HN 0.483 nan 8.270 nan 0.000 0.433 43 D N 0.055 120.469 120.400 0.024 0.000 2.117 43 D HA -0.156 4.481 4.640 -0.006 0.000 0.197 43 D C 1.904 178.214 176.300 0.016 0.000 0.987 43 D CA 1.404 55.434 54.000 0.050 0.000 0.829 43 D CB -0.074 40.804 40.800 0.129 0.000 0.961 43 D HN 0.279 nan 8.370 nan 0.000 0.460 44 M N -0.237 119.346 119.600 -0.029 0.000 2.108 44 M HA -0.140 4.336 4.480 -0.006 0.000 0.261 44 M C 2.082 178.382 176.300 -0.000 0.000 1.066 44 M CA 1.150 56.434 55.300 -0.027 0.000 1.107 44 M CB -0.182 32.387 32.600 -0.052 0.000 1.356 44 M HN 0.042 nan 8.290 nan 0.000 0.406 45 I N -0.603 119.976 120.570 0.015 0.000 2.315 45 I HA -0.256 3.911 4.170 -0.006 0.000 0.248 45 I C 2.491 178.621 176.117 0.022 0.000 1.117 45 I CA 1.068 62.385 61.300 0.028 0.000 1.404 45 I CB -0.346 37.689 38.000 0.057 0.000 1.071 45 I HN 0.259 nan 8.210 nan 0.000 0.419 46 R N 0.752 121.268 120.500 0.026 0.000 2.073 46 R HA -0.163 4.174 4.340 -0.006 0.000 0.234 46 R C 2.130 178.441 176.300 0.017 0.000 1.134 46 R CA 1.459 57.573 56.100 0.023 0.000 0.952 46 R CB -0.362 29.957 30.300 0.031 0.000 0.850 46 R HN 0.476 nan 8.270 nan 0.000 0.433 47 E N 0.430 120.640 120.200 0.017 0.000 2.031 47 E HA -0.161 4.186 4.350 -0.006 0.000 0.193 47 E C 2.207 178.810 176.600 0.005 0.000 0.994 47 E CA 1.135 57.543 56.400 0.012 0.000 0.800 47 E CB 0.002 29.710 29.700 0.013 0.000 0.752 47 E HN 0.021 nan 8.360 nan 0.000 0.447 48 K N 0.408 120.809 120.400 0.002 0.000 2.103 48 K HA -0.131 4.185 4.320 -0.006 0.000 0.207 48 K C 2.096 178.693 176.600 -0.005 0.000 1.048 48 K CA 0.778 57.063 56.287 -0.004 0.000 0.930 48 K CB -0.593 31.904 32.500 -0.005 0.000 0.716 48 K HN 0.067 nan 8.250 nan 0.000 0.444 49 L N 0.329 121.551 121.223 -0.002 0.000 2.127 49 L HA -0.067 4.270 4.340 -0.006 0.000 0.211 49 L C 2.040 178.907 176.870 -0.004 0.000 1.089 49 L CA 1.605 56.442 54.840 -0.004 0.000 0.757 49 L CB -0.607 41.451 42.059 -0.001 0.000 0.899 49 L HN 0.323 nan 8.230 nan 0.000 0.434 50 V N -2.800 117.112 119.914 -0.002 0.000 3.271 50 V HA 0.264 4.381 4.120 -0.006 0.000 0.327 50 V C 0.326 176.418 176.094 -0.003 0.000 1.389 50 V CA -0.317 61.982 62.300 -0.002 0.000 1.156 50 V CB -0.620 31.204 31.823 0.001 0.000 1.103 50 V HN 0.491 nan 8.190 nan 0.000 0.453 51 E N -1.242 118.954 120.200 -0.006 0.000 2.392 51 E HA 0.459 4.805 4.350 -0.006 0.000 0.269 51 E C -1.226 175.367 176.600 -0.011 0.000 0.924 51 E CA -1.055 55.340 56.400 -0.008 0.000 0.784 51 E CB 1.073 30.769 29.700 -0.007 0.000 1.292 51 E HN 0.107 nan 8.360 nan 0.000 0.447 57 D N 0.672 121.049 120.400 -0.038 0.000 2.453 57 D HA 0.531 5.167 4.640 -0.006 0.000 0.238 57 D C -0.143 176.118 176.300 -0.064 0.000 1.088 57 D CA -0.361 53.611 54.000 -0.048 0.000 0.854 57 D CB 0.026 40.794 40.800 -0.053 0.000 1.076 57 D HN 0.449 nan 8.370 nan 0.000 0.533 58 N N 3.171 121.838 118.700 -0.055 0.000 2.411 58 N HA 0.236 4.972 4.740 -0.006 0.000 0.261 58 N C -2.033 173.399 175.510 -0.129 0.000 1.248 58 N CA -0.693 52.319 53.050 -0.063 0.000 0.885 58 N CB 0.876 39.346 38.487 -0.028 0.000 1.062 58 N HN 0.440 nan 8.380 nan 0.000 0.471 59 P HA 0.016 nan 4.420 nan 0.000 0.268 59 P C -1.107 175.912 177.300 -0.468 0.000 1.204 59 P CA 0.032 62.818 63.100 -0.525 0.000 0.768 59 P CB 0.632 31.811 31.700 -0.869 0.000 0.842 60 N N 0.752 119.214 118.700 -0.397 0.000 3.102 60 N HA 0.229 4.966 4.740 -0.006 0.000 0.299 60 N C -0.205 175.347 175.510 0.070 0.000 1.482 60 N CA -0.660 52.359 53.050 -0.052 0.000 0.785 60 N CB 0.030 38.510 38.487 -0.010 0.000 1.680 60 N HN -0.023 nan 8.380 nan 0.000 0.594 61 D N -0.711 119.790 120.400 0.168 0.000 2.340 61 D HA 0.051 4.688 4.640 -0.006 0.000 0.220 61 D C -0.506 175.844 176.300 0.083 0.000 1.039 61 D CA 0.320 54.421 54.000 0.168 0.000 0.866 61 D CB -0.123 40.761 40.800 0.140 0.000 0.913 61 D HN 0.542 nan 8.370 nan 0.000 0.523 62 E N 0.751 120.978 120.200 0.045 0.000 2.452 62 E HA 0.030 4.376 4.350 -0.006 0.000 0.261 62 E C 0.168 176.782 176.600 0.024 0.000 0.987 62 E CA 0.159 56.574 56.400 0.025 0.000 0.926 62 E CB 0.624 30.328 29.700 0.007 0.000 0.934 62 E HN -0.113 nan 8.360 nan 0.000 0.452 63 S N 2.822 118.538 115.700 0.027 0.000 2.549 63 S HA 0.138 4.604 4.470 -0.006 0.000 0.279 63 S C -0.599 174.013 174.600 0.019 0.000 1.321 63 S CA -0.200 58.017 58.200 0.029 0.000 1.054 63 S CB 0.274 63.494 63.200 0.033 0.000 0.899 63 S HN 0.333 nan 8.310 nan 0.000 0.497 64 K N 3.238 123.649 120.400 0.019 0.000 2.469 64 K HA 0.491 4.807 4.320 -0.006 0.000 0.254 64 K C -0.981 175.629 176.600 0.016 0.000 0.939 64 K CA -0.670 55.623 56.287 0.010 0.000 0.812 64 K CB 1.998 34.495 32.500 -0.006 0.000 1.301 64 K HN 0.632 nan 8.250 nan 0.000 0.433 65 I N 1.532 122.109 120.570 0.011 0.000 2.440 65 I HA 0.558 4.725 4.170 -0.006 0.000 0.294 65 I C -0.926 175.192 176.117 0.001 0.000 0.995 65 I CA -0.003 61.303 61.300 0.010 0.000 1.306 65 I CB 0.951 38.957 38.000 0.009 0.000 1.407 65 I HN 0.843 nan 8.210 nan 0.000 0.501 66 A N 6.200 129.019 122.820 -0.001 0.000 2.594 66 A HA 0.772 5.088 4.320 -0.006 0.000 0.291 66 A C -1.735 175.845 177.584 -0.007 0.000 1.105 66 A CA -0.508 51.527 52.037 -0.004 0.000 0.694 66 A CB 1.855 20.853 19.000 -0.004 0.000 1.291 66 A HN 0.420 nan 8.150 nan 0.000 0.410 67 V N 1.149 121.060 119.914 -0.005 0.000 2.531 67 V HA 0.522 4.638 4.120 -0.006 0.000 0.301 67 V C -1.058 175.039 176.094 0.005 0.000 1.034 67 V CA -0.408 61.889 62.300 -0.004 0.000 0.865 67 V CB 1.414 33.236 31.823 -0.002 0.000 0.995 67 V HN 0.799 nan 8.190 nan 0.000 0.424 68 L N 6.348 127.574 121.223 0.005 0.000 2.280 68 L HA 0.630 4.967 4.340 -0.006 0.000 0.287 68 L C -0.407 176.483 176.870 0.034 0.000 1.023 68 L CA 0.056 54.909 54.840 0.022 0.000 0.819 68 L CB 1.626 43.692 42.059 0.012 0.000 1.212 68 L HN 0.464 nan 8.230 nan 0.000 0.420 69 V N 6.257 126.221 119.914 0.083 0.000 2.364 69 V HA 0.449 4.566 4.120 -0.006 0.000 0.272 69 V C -0.284 175.909 176.094 0.165 0.000 1.036 69 V CA -0.529 61.843 62.300 0.121 0.000 0.880 69 V CB 1.454 33.386 31.823 0.181 0.000 0.991 69 V HN 0.505 nan 8.190 nan 0.000 0.460 70 V N 6.785 126.727 119.914 0.047 0.000 2.487 70 V HA 0.518 4.634 4.120 -0.006 0.000 0.298 70 V C -0.167 175.845 176.094 -0.136 0.000 1.028 70 V CA -0.473 61.814 62.300 -0.021 0.000 0.860 70 V CB 1.916 33.760 31.823 0.035 0.000 0.991 70 V HN 0.654 nan 8.190 nan 0.000 0.427 71 I N 6.274 126.545 120.570 -0.497 0.000 2.354 71 I HA 0.596 4.762 4.170 -0.006 0.000 0.292 71 I C -0.674 175.309 176.117 -0.224 0.000 0.989 71 I CA -0.551 60.466 61.300 -0.471 0.000 1.188 71 I CB 1.336 38.868 38.000 -0.780 0.000 1.342 71 I HN 0.810 nan 8.210 nan 0.000 0.457 72 Y N 3.087 123.264 120.300 -0.205 0.000 2.655 72 Y HA 0.487 5.033 4.550 -0.006 0.000 0.336 72 Y C -0.919 174.934 175.900 -0.078 0.000 1.154 72 Y CA -1.572 56.452 58.100 -0.127 0.000 1.055 72 Y CB 0.767 39.172 38.460 -0.092 0.000 1.295 72 Y HN 0.370 nan 8.280 nan 0.000 0.465 73 D N 1.009 121.468 120.400 0.098 0.000 2.338 73 D HA 0.192 4.829 4.640 -0.006 0.000 0.255 73 D C 1.109 177.479 176.300 0.117 0.000 1.237 73 D CA 0.648 54.676 54.000 0.047 0.000 0.883 73 D CB 1.451 42.292 40.800 0.068 0.000 1.087 73 D HN 0.943 nan 8.370 nan 0.000 0.485 74 G N 2.763 111.540 108.800 -0.038 0.000 2.509 74 G HA2 -0.121 3.836 3.960 -0.006 0.000 0.218 74 G HA3 -0.121 3.836 3.960 -0.006 0.000 0.218 74 G C 1.208 176.164 174.900 0.093 0.000 1.124 74 G CA 0.458 45.575 45.100 0.028 0.000 0.776 74 G HN 0.561 nan 8.290 nan 0.000 0.547 75 G N -0.858 107.992 108.800 0.083 0.000 3.042 75 G HA2 0.183 4.140 3.960 -0.006 0.000 0.212 75 G HA3 0.183 4.140 3.960 -0.006 0.000 0.212 75 G C 0.680 175.621 174.900 0.068 0.000 1.166 75 G CA -0.212 44.932 45.100 0.074 0.000 0.767 75 G HN 0.444 nan 8.290 nan 0.000 0.546 76 Q N 1.725 121.575 119.800 0.082 0.000 2.344 76 Q HA 0.268 4.604 4.340 -0.006 0.000 0.253 76 Q C 0.405 176.432 176.000 0.045 0.000 1.050 76 Q CA -0.330 55.511 55.803 0.062 0.000 0.912 76 Q CB 0.089 28.869 28.738 0.070 0.000 1.258 76 Q HN 0.265 nan 8.270 nan 0.000 0.443 77 R N 3.705 124.223 120.500 0.029 0.000 2.522 77 R HA -0.030 4.306 4.340 -0.006 0.000 0.284 77 R C 0.024 176.326 176.300 0.003 0.000 1.032 77 R CA 0.115 56.225 56.100 0.017 0.000 1.049 77 R CB 0.409 30.717 30.300 0.013 0.000 0.956 77 R HN 0.773 nan 8.270 nan 0.000 0.422 78 E N 0.263 120.459 120.200 -0.007 0.000 4.028 78 E HA -0.245 4.101 4.350 -0.006 0.000 0.343 78 E C 0.937 177.512 176.600 -0.043 0.000 0.700 78 E CA 0.971 57.358 56.400 -0.022 0.000 1.288 78 E CB -1.095 28.596 29.700 -0.015 0.000 1.677 78 E HN 0.540 nan 8.360 nan 0.000 0.424 79 L N 1.952 123.148 121.223 -0.045 0.000 2.012 79 L HA -0.084 4.253 4.340 -0.006 0.000 0.210 79 L C 1.946 178.717 176.870 -0.164 0.000 1.073 79 L CA 2.860 57.647 54.840 -0.089 0.000 0.748 79 L CB -0.760 41.259 42.059 -0.068 0.000 0.891 79 L HN 0.182 nan 8.230 nan 0.000 0.431 80 N N -0.891 117.709 118.700 -0.168 0.000 2.166 80 N HA -0.246 4.490 4.740 -0.006 0.000 0.186 80 N C 1.907 177.334 175.510 -0.137 0.000 1.019 80 N CA 1.381 54.316 53.050 -0.192 0.000 0.856 80 N CB -0.168 38.230 38.487 -0.149 0.000 0.993 80 N HN 0.488 nan 8.380 nan 0.000 0.426 81 Q N 0.819 120.561 119.800 -0.096 0.000 2.096 81 Q HA -0.027 4.310 4.340 -0.006 0.000 0.204 81 Q C 1.879 177.825 176.000 -0.091 0.000 0.982 81 Q CA 1.646 57.402 55.803 -0.078 0.000 0.850 81 Q CB -0.121 28.590 28.738 -0.045 0.000 0.901 81 Q HN 0.356 nan 8.270 nan 0.000 0.422 82 R N -0.782 119.666 120.500 -0.086 0.000 2.092 82 R HA -0.030 4.307 4.340 -0.006 0.000 0.231 82 R C 2.417 178.656 176.300 -0.102 0.000 1.119 82 R CA 1.631 57.684 56.100 -0.078 0.000 0.970 82 R CB -0.277 29.985 30.300 -0.063 0.000 0.864 82 R HN 0.391 nan 8.270 nan 0.000 0.440 83 M N 0.184 119.703 119.600 -0.135 0.000 2.175 83 M HA -0.121 4.356 4.480 -0.006 0.000 0.264 83 M C 2.236 178.438 176.300 -0.163 0.000 1.063 83 M CA 1.562 56.775 55.300 -0.145 0.000 1.119 83 M CB -0.235 32.251 32.600 -0.189 0.000 1.377 83 M HN 0.121 nan 8.290 nan 0.000 0.415 84 I N 0.379 120.828 120.570 -0.202 0.000 2.226 84 I HA -0.310 3.856 4.170 -0.006 0.000 0.245 84 I C 1.885 177.725 176.117 -0.461 0.000 1.100 84 I CA 1.160 62.248 61.300 -0.354 0.000 1.374 84 I CB -0.565 37.241 38.000 -0.323 0.000 1.057 84 I HN 0.261 nan 8.210 nan 0.000 0.413 85 D N 1.030 121.292 120.400 -0.230 0.000 2.123 85 D HA -0.177 4.460 4.640 -0.006 0.000 0.196 85 D C 2.215 178.482 176.300 -0.055 0.000 0.992 85 D CA 1.501 55.444 54.000 -0.095 0.000 0.833 85 D CB -0.239 40.541 40.800 -0.034 0.000 0.954 85 D HN 0.356 nan 8.370 nan 0.000 0.455 86 I N 0.694 121.222 120.570 -0.071 0.000 2.252 86 I HA -0.260 3.906 4.170 -0.006 0.000 0.245 86 I C 2.478 178.581 176.117 -0.023 0.000 1.102 86 I CA 0.969 62.249 61.300 -0.034 0.000 1.385 86 I CB -0.162 37.815 38.000 -0.039 0.000 1.064 86 I HN -0.031 nan 8.210 nan 0.000 0.414 87 Q N -0.163 119.595 119.800 -0.069 0.000 2.050 87 Q HA -0.233 4.104 4.340 -0.006 0.000 0.202 87 Q C 2.132 178.170 176.000 0.063 0.000 0.980 87 Q CA 1.712 57.496 55.803 -0.032 0.000 0.840 87 Q CB -0.307 28.380 28.738 -0.085 0.000 0.898 87 Q HN 0.638 nan 8.270 nan 0.000 0.424 88 H N -0.551 118.526 119.070 0.011 0.000 2.352 88 H HA -0.100 4.453 4.556 -0.005 0.000 0.299 88 H C 1.716 177.054 175.328 0.018 0.000 1.097 88 H CA 0.712 56.770 56.048 0.016 0.000 1.311 88 H CB 0.130 29.898 29.762 0.011 0.000 1.377 88 H HN 0.298 nan 8.280 nan 0.000 0.504 89 A N 0.434 123.338 122.820 0.140 0.000 2.238 89 A HA -0.028 4.288 4.320 -0.006 0.000 0.210 89 A C 2.274 179.895 177.584 0.062 0.000 1.179 89 A CA 0.607 52.693 52.037 0.082 0.000 0.827 89 A CB -0.175 18.861 19.000 0.060 0.000 0.856 89 A HN 0.461 nan 8.150 nan 0.000 0.488 90 S N -1.228 114.511 115.700 0.065 0.000 2.447 90 S HA 0.234 4.701 4.470 -0.006 0.000 0.233 90 S C 1.714 176.352 174.600 0.062 0.000 1.006 90 S CA 1.446 59.679 58.200 0.055 0.000 0.957 90 S CB -0.474 62.755 63.200 0.048 0.000 0.773 90 S HN 1.817 nan 8.310 nan 0.000 0.507 91 G N 0.978 109.819 108.800 0.068 0.000 2.205 91 G HA2 -0.294 3.663 3.960 -0.006 0.000 0.261 91 G HA3 -0.294 3.663 3.960 -0.006 0.000 0.261 91 G C 0.356 175.304 174.900 0.080 0.000 0.980 91 G CA 0.665 45.804 45.100 0.065 0.000 0.632 91 G HN 1.334 nan 8.290 nan 0.000 0.533 92 T N -2.067 112.539 114.554 0.086 0.000 2.868 92 T HA 0.487 4.834 4.350 -0.006 0.000 0.292 92 T C 0.056 174.845 174.700 0.147 0.000 1.028 92 T CA 0.177 62.336 62.100 0.098 0.000 1.059 92 T CB 1.551 70.460 68.868 0.068 0.000 0.991 92 T HN 0.492 nan 8.240 nan 0.000 0.531 93 H N 1.515 120.604 119.070 0.032 0.000 2.661 93 H HA 0.416 4.974 4.556 0.002 0.000 0.290 93 H C -0.897 174.448 175.328 0.029 0.000 1.082 93 H CA -0.848 55.219 56.048 0.031 0.000 1.234 93 H CB 0.660 30.437 29.762 0.025 0.000 1.387 93 H HN 0.431 nan 8.280 nan 0.000 0.476 94 V N 8.015 127.850 119.914 -0.133 0.000 2.439 94 V HA -0.065 4.052 4.120 -0.006 0.000 0.271 94 V C 1.452 177.347 176.094 -0.331 0.000 1.040 94 V CA 0.191 62.391 62.300 -0.168 0.000 1.002 94 V CB 0.814 32.604 31.823 -0.055 0.000 1.000 94 V HN 0.814 nan 8.190 nan 0.000 0.477 95 L N 4.694 125.745 121.223 -0.286 0.000 2.209 95 L HA 0.159 4.496 4.340 -0.006 0.000 0.207 95 L C 0.871 177.668 176.870 -0.121 0.000 1.094 95 L CA 0.666 55.355 54.840 -0.251 0.000 0.790 95 L CB -0.000 41.963 42.059 -0.160 0.000 0.932 95 L HN 0.890 nan 8.230 nan 0.000 0.447 96 C N -2.721 116.528 119.300 -0.085 0.000 3.224 96 C HA 0.547 5.003 4.460 -0.006 0.000 0.348 96 C C -0.269 174.698 174.990 -0.039 0.000 1.242 96 C CA -0.753 58.240 59.018 -0.043 0.000 1.180 96 C CB 0.944 28.668 27.740 -0.027 0.000 1.458 96 C HN 0.262 nan 8.230 nan 0.000 0.485 97 T N -0.331 114.211 114.554 -0.020 0.000 2.893 97 T HA 0.847 5.193 4.350 -0.006 0.000 0.291 97 T C -0.669 174.008 174.700 -0.039 0.000 1.028 97 T CA -0.232 61.837 62.100 -0.052 0.000 0.995 97 T CB 1.836 70.682 68.868 -0.037 0.000 1.051 97 T HN 1.148 nan 8.240 nan 0.000 0.470 98 T N 2.467 116.943 114.554 -0.129 0.000 2.879 98 T HA 0.526 4.873 4.350 -0.006 0.000 0.290 98 T C -1.238 173.350 174.700 -0.188 0.000 0.993 98 T CA -0.601 61.460 62.100 -0.066 0.000 0.975 98 T CB 0.805 69.654 68.868 -0.032 0.000 0.981 98 T HN 0.773 nan 8.240 nan 0.000 0.439 99 H N 1.785 120.866 119.070 0.018 0.000 2.492 99 H HA 0.795 5.347 4.556 -0.006 0.000 0.345 99 H C 0.053 175.373 175.328 -0.014 0.000 1.136 99 H CA -0.856 55.193 56.048 0.001 0.000 1.202 99 H CB 1.279 31.046 29.762 0.010 0.000 1.524 99 H HN 0.690 nan 8.280 nan 0.000 0.506 100 I N -1.944 118.654 120.570 0.047 0.000 2.994 100 I HA 0.438 4.604 4.170 -0.006 0.000 0.306 100 I C -0.926 175.152 176.117 -0.065 0.000 1.195 100 I CA -0.972 60.353 61.300 0.042 0.000 1.001 100 I CB 2.617 40.639 38.000 0.036 0.000 1.244 100 I HN 0.493 nan 8.210 nan 0.000 0.437 101 H N 5.707 124.760 119.070 -0.028 0.000 2.604 101 H HA 0.370 4.922 4.556 -0.006 0.000 0.306 101 H C 0.162 175.458 175.328 -0.055 0.000 1.075 101 H CA -0.308 55.704 56.048 -0.060 0.000 1.357 101 H CB 1.946 31.675 29.762 -0.055 0.000 1.426 101 H HN 0.773 nan 8.280 nan 0.000 0.470 102 M N 0.654 120.256 119.600 0.004 0.000 2.461 102 M HA 0.162 4.639 4.480 -0.006 0.000 0.255 102 M C -0.575 175.731 176.300 0.010 0.000 1.137 102 M CA 0.261 55.560 55.300 -0.002 0.000 1.086 102 M CB 0.298 32.878 32.600 -0.033 0.000 1.356 102 M HN 0.423 nan 8.290 nan 0.000 0.487 103 D N -0.719 119.689 120.400 0.014 0.000 2.851 103 D HA 0.170 4.807 4.640 -0.006 0.000 0.339 103 D C -0.269 176.016 176.300 -0.024 0.000 1.347 103 D CA -0.595 53.410 54.000 0.009 0.000 0.888 103 D CB 0.535 41.358 40.800 0.039 0.000 1.431 103 D HN -0.023 nan 8.370 nan 0.000 0.509 104 E N -0.985 119.140 120.200 -0.125 0.000 2.265 104 E HA -0.098 4.249 4.350 -0.006 0.000 0.196 104 E C 1.100 177.474 176.600 -0.377 0.000 0.996 104 E CA 1.565 57.793 56.400 -0.287 0.000 0.832 104 E CB -0.323 29.123 29.700 -0.424 0.000 0.756 104 E HN 0.446 nan 8.360 nan 0.000 0.491 105 H N -0.781 118.288 119.070 -0.001 0.000 2.393 105 H HA 0.232 4.785 4.556 -0.006 0.000 0.301 105 H C 0.363 175.648 175.328 -0.071 0.000 1.019 105 H CA -0.060 55.976 56.048 -0.019 0.000 1.311 105 H CB 0.104 29.852 29.762 -0.023 0.000 1.475 105 H HN 0.009 nan 8.280 nan 0.000 0.572 106 N N 1.454 120.176 118.700 0.036 0.000 2.529 106 N HA 0.143 4.879 4.740 -0.006 0.000 0.278 106 N C -0.506 174.841 175.510 -0.272 0.000 1.146 106 N CA 0.123 53.093 53.050 -0.133 0.000 0.980 106 N CB 1.523 39.949 38.487 -0.102 0.000 1.124 106 N HN 0.138 nan 8.380 nan 0.000 0.458 107 C N 1.764 120.731 119.300 -0.554 0.000 2.456 107 C HA 0.545 5.001 4.460 -0.006 0.000 0.325 107 C C 0.324 174.985 174.990 -0.549 0.000 1.217 107 C CA -0.847 57.778 59.018 -0.656 0.000 1.687 107 C CB 0.860 28.012 27.740 -0.980 0.000 2.270 107 C HN 0.603 nan 8.230 nan 0.000 0.499 108 L N 2.867 123.914 121.223 -0.293 0.000 2.313 108 L HA 0.570 4.907 4.340 -0.006 0.000 0.283 108 L C -0.259 176.549 176.870 -0.102 0.000 1.013 108 L CA 0.143 54.879 54.840 -0.173 0.000 0.816 108 L CB 0.902 42.898 42.059 -0.105 0.000 1.236 108 L HN 0.828 nan 8.230 nan 0.000 0.419 109 E N 3.148 123.311 120.200 -0.062 0.000 2.210 109 E HA 0.422 4.768 4.350 -0.006 0.000 0.266 109 E C -1.286 175.242 176.600 -0.120 0.000 0.883 109 E CA -0.666 55.633 56.400 -0.167 0.000 0.761 109 E CB 1.706 31.276 29.700 -0.217 0.000 1.156 109 E HN 0.616 nan 8.360 nan 0.000 0.412 110 T N 2.334 116.804 114.554 -0.140 0.000 2.771 110 T HA 0.539 4.886 4.350 -0.006 0.000 0.281 110 T C 0.107 174.748 174.700 -0.097 0.000 0.982 110 T CA -0.731 61.322 62.100 -0.079 0.000 0.978 110 T CB 0.381 69.221 68.868 -0.046 0.000 0.930 110 T HN 0.358 nan 8.240 nan 0.000 0.447 111 I N 4.223 124.753 120.570 -0.067 0.000 2.354 111 I HA 0.383 4.549 4.170 -0.006 0.000 0.286 111 I C -0.178 175.914 176.117 -0.042 0.000 1.007 111 I CA -0.982 60.281 61.300 -0.062 0.000 1.167 111 I CB 1.207 39.174 38.000 -0.055 0.000 1.320 111 I HN 0.555 nan 8.210 nan 0.000 0.458 112 I N 7.889 128.431 120.570 -0.046 0.000 2.331 112 I HA 0.432 4.598 4.170 -0.006 0.000 0.292 112 I C -0.351 175.733 176.117 -0.055 0.000 0.998 112 I CA -0.559 60.717 61.300 -0.040 0.000 1.267 112 I CB 1.094 39.072 38.000 -0.037 0.000 1.386 112 I HN 0.448 nan 8.210 nan 0.000 0.476 113 L N 4.524 125.722 121.223 -0.040 0.000 2.600 113 L HA 0.695 5.031 4.340 -0.006 0.000 0.257 113 L C -1.139 175.727 176.870 -0.007 0.000 1.048 113 L CA -0.693 54.122 54.840 -0.043 0.000 0.869 113 L CB 1.822 43.867 42.059 -0.024 0.000 1.482 113 L HN 0.677 nan 8.230 nan 0.000 0.408 114 Q N 0.101 119.917 119.800 0.026 0.000 2.389 114 Q HA 0.920 5.257 4.340 -0.006 0.000 0.277 114 Q C -0.815 175.233 176.000 0.080 0.000 1.082 114 Q CA -0.440 55.398 55.803 0.059 0.000 0.810 114 Q CB 2.772 31.562 28.738 0.086 0.000 1.374 114 Q HN 1.313 nan 8.270 nan 0.000 0.422 115 G N 1.405 110.241 108.800 0.061 0.000 2.322 115 G HA2 0.262 4.218 3.960 -0.006 0.000 0.295 115 G HA3 0.262 4.218 3.960 -0.006 0.000 0.295 115 G C -1.634 173.295 174.900 0.049 0.000 1.369 115 G CA -0.530 44.609 45.100 0.065 0.000 0.821 115 G HN 0.926 nan 8.290 nan 0.000 0.536 116 N N -0.772 117.968 118.700 0.066 0.000 2.379 116 N HA 0.404 5.140 4.740 -0.006 0.000 0.260 116 N C 1.385 176.895 175.510 0.001 0.000 1.254 116 N CA 0.421 53.504 53.050 0.055 0.000 0.958 116 N CB 0.814 39.382 38.487 0.136 0.000 1.208 116 N HN 0.303 nan 8.380 nan 0.000 0.532 117 S N -0.800 114.823 115.700 -0.128 0.000 2.359 117 S HA -0.109 4.358 4.470 -0.006 0.000 0.224 117 S C 1.452 175.911 174.600 -0.234 0.000 1.035 117 S CA 1.261 59.302 58.200 -0.265 0.000 1.018 117 S CB -0.791 62.115 63.200 -0.489 0.000 0.876 117 S HN 0.527 nan 8.310 nan 0.000 0.448 118 F N 1.681 121.635 119.950 0.007 0.000 2.134 118 F HA -0.070 4.453 4.527 -0.008 0.000 0.299 118 F C 2.508 178.314 175.800 0.009 0.000 1.097 118 F CA 0.993 58.996 58.000 0.006 0.000 1.264 118 F CB -0.583 38.421 39.000 0.006 0.000 1.001 118 F HN 0.205 nan 8.300 nan 0.000 0.479 119 E N 0.556 120.875 120.200 0.198 0.000 2.072 119 E HA -0.152 4.195 4.350 -0.006 0.000 0.191 119 E C 2.277 178.920 176.600 0.071 0.000 0.985 119 E CA 1.277 57.749 56.400 0.120 0.000 0.801 119 E CB -0.236 29.527 29.700 0.105 0.000 0.750 119 E HN 0.415 nan 8.360 nan 0.000 0.452 120 I N 0.767 121.365 120.570 0.046 0.000 2.202 120 I HA -0.264 3.902 4.170 -0.006 0.000 0.242 120 I C 2.651 178.777 176.117 0.015 0.000 1.091 120 I CA 0.990 62.303 61.300 0.022 0.000 1.368 120 I CB -0.098 37.903 38.000 0.003 0.000 1.058 120 I HN 0.084 nan 8.210 nan 0.000 0.410 121 Q N 1.286 121.090 119.800 0.007 0.000 2.124 121 Q HA -0.236 4.100 4.340 -0.006 0.000 0.202 121 Q C 2.246 178.262 176.000 0.027 0.000 0.977 121 Q CA 1.681 57.487 55.803 0.006 0.000 0.850 121 Q CB -0.235 28.496 28.738 -0.012 0.000 0.901 121 Q HN 0.255 nan 8.270 nan 0.000 0.429 122 R N -0.628 119.900 120.500 0.047 0.000 2.081 122 R HA -0.143 4.194 4.340 -0.006 0.000 0.235 122 R C 2.120 178.440 176.300 0.034 0.000 1.131 122 R CA 1.358 57.487 56.100 0.049 0.000 0.960 122 R CB -0.368 29.973 30.300 0.068 0.000 0.856 122 R HN 0.408 nan 8.270 nan 0.000 0.436 123 L N 1.281 122.522 121.223 0.031 0.000 2.017 123 L HA -0.198 4.138 4.340 -0.006 0.000 0.208 123 L C 2.465 179.343 176.870 0.014 0.000 1.073 123 L CA 1.931 56.782 54.840 0.019 0.000 0.745 123 L CB -0.675 41.395 42.059 0.018 0.000 0.894 123 L HN 0.287 nan 8.230 nan 0.000 0.432 124 Q N -0.684 119.127 119.800 0.018 0.000 2.084 124 Q HA -0.208 4.128 4.340 -0.006 0.000 0.202 124 Q C 2.232 178.247 176.000 0.025 0.000 0.978 124 Q CA 2.113 57.930 55.803 0.022 0.000 0.844 124 Q CB -0.185 28.566 28.738 0.021 0.000 0.898 124 Q HN 0.641 nan 8.270 nan 0.000 0.426 125 L N 0.190 121.427 121.223 0.023 0.000 2.109 125 L HA -0.140 4.196 4.340 -0.006 0.000 0.207 125 L C 2.320 179.202 176.870 0.020 0.000 1.086 125 L CA 1.182 56.037 54.840 0.024 0.000 0.760 125 L CB -0.294 41.779 42.059 0.024 0.000 0.910 125 L HN 0.260 nan 8.230 nan 0.000 0.437 126 E N 0.261 120.470 120.200 0.016 0.000 2.072 126 E HA -0.172 4.174 4.350 -0.006 0.000 0.191 126 E C 2.304 178.903 176.600 -0.001 0.000 0.985 126 E CA 1.035 57.439 56.400 0.008 0.000 0.801 126 E CB 0.031 29.735 29.700 0.006 0.000 0.750 126 E HN 0.451 nan 8.360 nan 0.000 0.452 127 I N 0.630 121.197 120.570 -0.004 0.000 2.252 127 I HA -0.139 4.028 4.170 -0.006 0.000 0.245 127 I C 2.463 178.580 176.117 0.000 0.000 1.102 127 I CA 1.003 62.292 61.300 -0.017 0.000 1.385 127 I CB -0.399 37.585 38.000 -0.026 0.000 1.064 127 I HN 0.166 nan 8.210 nan 0.000 0.414 128 G N 0.270 109.085 108.800 0.024 0.000 2.470 128 G HA2 -0.158 3.799 3.960 -0.006 0.000 0.220 128 G HA3 -0.158 3.799 3.960 -0.006 0.000 0.220 128 G C 1.528 176.450 174.900 0.037 0.000 1.121 128 G CA 0.744 45.872 45.100 0.046 0.000 0.766 128 G HN 0.518 nan 8.290 nan 0.000 0.553 129 G N -0.190 108.623 108.800 0.023 0.000 3.042 129 G HA2 0.342 4.299 3.960 -0.006 0.000 0.212 129 G HA3 0.342 4.299 3.960 -0.006 0.000 0.212 129 G C 0.504 175.411 174.900 0.011 0.000 1.166 129 G CA -0.518 44.593 45.100 0.019 0.000 0.767 129 G HN 0.344 nan 8.290 nan 0.000 0.546 130 L N 0.955 122.179 121.223 0.003 0.000 2.380 130 L HA 0.291 4.628 4.340 -0.006 0.000 0.273 130 L C 1.065 177.936 176.870 0.002 0.000 1.138 130 L CA -0.837 53.999 54.840 -0.007 0.000 0.832 130 L CB 0.969 43.011 42.059 -0.029 0.000 1.124 130 L HN 0.121 nan 8.230 nan 0.000 0.454 131 R N 2.262 122.764 120.500 0.003 0.000 2.484 131 R HA 0.210 4.547 4.340 -0.006 0.000 0.293 131 R C 0.927 177.236 176.300 0.014 0.000 1.023 131 R CA 1.101 57.206 56.100 0.009 0.000 1.037 131 R CB 0.173 30.477 30.300 0.007 0.000 0.951 131 R HN 0.899 nan 8.270 nan 0.000 0.418 132 G N 2.472 111.287 108.800 0.025 0.000 2.254 132 G HA2 -0.252 3.704 3.960 -0.006 0.000 0.225 132 G HA3 -0.252 3.704 3.960 -0.006 0.000 0.225 132 G C -0.224 174.717 174.900 0.069 0.000 1.003 132 G CA -0.050 45.078 45.100 0.047 0.000 0.622 132 G HN 0.556 nan 8.290 nan 0.000 0.507 133 V N 3.139 123.080 119.914 0.046 0.000 2.427 133 V HA 0.311 4.427 4.120 -0.006 0.000 0.268 133 V C 1.530 177.637 176.094 0.022 0.000 1.046 133 V CA 0.047 62.373 62.300 0.045 0.000 0.970 133 V CB 1.445 33.279 31.823 0.018 0.000 1.001 133 V HN 0.242 nan 8.190 nan 0.000 0.476 134 K N 4.693 125.074 120.400 -0.032 0.000 2.031 134 K HA 0.074 4.390 4.320 -0.006 0.000 0.205 134 K C 0.267 176.911 176.600 0.074 0.000 1.049 134 K CA 1.321 57.587 56.287 -0.034 0.000 0.939 134 K CB -0.061 32.358 32.500 -0.135 0.000 0.717 134 K HN 0.702 nan 8.250 nan 0.000 0.438 135 F N -2.810 117.164 119.950 0.040 0.000 2.741 135 F HA 0.630 5.153 4.527 -0.007 0.000 0.311 135 F C -1.953 173.866 175.800 0.030 0.000 1.149 135 F CA -2.071 55.945 58.000 0.027 0.000 0.930 135 F CB 1.029 40.038 39.000 0.016 0.000 1.312 135 F HN -0.157 nan 8.300 nan 0.000 0.450 136 A N 2.244 125.314 122.820 0.416 0.000 2.605 136 A HA 0.664 4.980 4.320 -0.006 0.000 0.293 136 A C -1.277 176.446 177.584 0.233 0.000 1.216 136 A CA -0.783 51.420 52.037 0.276 0.000 0.742 136 A CB 0.524 19.595 19.000 0.120 0.000 1.170 136 A HN 0.681 nan 8.150 nan 0.000 0.443 137 K N 1.413 121.971 120.400 0.262 0.000 2.185 137 K HA 0.542 4.858 4.320 -0.006 0.000 0.269 137 K C -1.012 175.621 176.600 0.054 0.000 0.987 137 K CA -0.649 55.683 56.287 0.075 0.000 0.865 137 K CB 2.155 34.615 32.500 -0.068 0.000 1.090 137 K HN 0.534 nan 8.250 nan 0.000 0.450 138 L N 2.096 123.329 121.223 0.017 0.000 2.295 138 L HA 0.379 4.715 4.340 -0.006 0.000 0.285 138 L C -0.863 176.004 176.870 -0.005 0.000 1.035 138 L CA 0.340 55.186 54.840 0.009 0.000 0.806 138 L CB 1.815 43.876 42.059 0.003 0.000 1.214 138 L HN 0.513 nan 8.230 nan 0.000 0.426 139 T N 5.210 119.763 114.554 -0.003 0.000 2.809 139 T HA 0.516 4.862 4.350 -0.006 0.000 0.284 139 T C -0.828 173.866 174.700 -0.010 0.000 0.992 139 T CA -0.708 61.387 62.100 -0.009 0.000 0.957 139 T CB 0.897 69.761 68.868 -0.006 0.000 0.942 139 T HN 0.679 nan 8.240 nan 0.000 0.439 140 K N 1.175 121.567 120.400 -0.014 0.000 2.328 140 K HA 0.937 5.253 4.320 -0.006 0.000 0.246 140 K C 0.097 176.689 176.600 -0.015 0.000 0.955 140 K CA -1.158 55.120 56.287 -0.015 0.000 0.817 140 K CB 2.225 34.713 32.500 -0.020 0.000 1.208 140 K HN 0.416 nan 8.250 nan 0.000 0.432 141 A N 1.359 124.172 122.820 -0.012 0.000 2.113 141 A HA 0.674 4.991 4.320 -0.006 0.000 0.211 141 A C -0.142 177.435 177.584 -0.010 0.000 2.359 141 A CA 0.188 52.219 52.037 -0.010 0.000 1.274 141 A CB 0.278 19.274 19.000 -0.006 0.000 1.160 141 A HN 0.664 nan 8.150 nan 0.000 0.585 142 S N 0.000 115.697 115.700 -0.006 0.000 2.498 142 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 142 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 142 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 142 S HN 0.000 nan 8.310 nan 0.000 0.517