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 2wvd_1_C DATA FIRST_RESID 8 DATA SEQUENCE DSIIRFSVSL QQNLLDELDN RIIKNGYSSR SELVRDMIRE KLVEDNWXXX DATA SEQUENCE XXNDESKIAV LVVIYDHHQR ELNQRMIDIQ HASGTHVLST THIHMDEHNC DATA SEQUENCE LETIILQGNS FEIQRLQLEI GGLRGVKFAK LTKASSFE 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 0.000 176.308 176.300 0.014 0.000 2.045 8 D CA 0.000 54.008 54.000 0.013 0.000 0.868 8 D CB 0.000 40.807 40.800 0.012 0.000 0.688 9 S N -2.262 113.448 115.700 0.017 0.000 3.226 9 S HA 0.308 4.595 4.470 -0.305 0.000 0.484 9 S C -1.918 172.697 174.600 0.024 0.000 0.828 9 S CA 0.365 58.576 58.200 0.019 0.000 1.255 9 S CB -1.261 61.949 63.200 0.018 0.000 1.327 9 S HN 2.347 nan 8.310 nan 0.000 0.496 10 I N 0.611 121.197 120.570 0.027 0.000 2.571 10 I HA 0.825 4.812 4.170 -0.305 0.000 0.289 10 I C -1.209 174.934 176.117 0.044 0.000 1.115 10 I CA -0.760 60.562 61.300 0.037 0.000 1.045 10 I CB 1.449 39.468 38.000 0.031 0.000 1.238 10 I HN 0.565 nan 8.210 nan 0.000 0.424 11 I N 5.164 125.773 120.570 0.065 0.000 2.740 11 I HA 0.676 4.664 4.170 -0.305 0.000 0.303 11 I C -0.321 175.873 176.117 0.128 0.000 1.044 11 I CA -0.779 60.571 61.300 0.083 0.000 1.064 11 I CB 1.894 39.941 38.000 0.080 0.000 1.249 11 I HN 0.745 nan 8.210 nan 0.000 0.433 12 R N 3.883 124.455 120.500 0.120 0.000 2.599 12 R HA 0.833 4.990 4.340 -0.305 0.000 0.295 12 R C -1.555 174.850 176.300 0.176 0.000 0.963 12 R CA -0.548 55.615 56.100 0.105 0.000 0.883 12 R CB 1.686 31.991 30.300 0.007 0.000 1.171 12 R HN 0.683 nan 8.270 nan 0.000 0.450 13 F N -1.031 118.917 119.950 -0.003 0.000 2.631 13 F HA 0.672 5.018 4.527 -0.302 0.000 0.328 13 F C -0.566 175.231 175.800 -0.004 0.000 1.067 13 F CA -1.341 56.657 58.000 -0.003 0.000 0.969 13 F CB 1.968 40.966 39.000 -0.003 0.000 1.332 13 F HN 0.436 nan 8.300 nan 0.000 0.490 14 S N 0.753 116.475 115.700 0.037 0.000 2.541 14 S HA 0.715 5.002 4.470 -0.305 0.000 0.283 14 S C -0.956 173.627 174.600 -0.028 0.000 1.196 14 S CA -0.539 57.621 58.200 -0.066 0.000 1.062 14 S CB 1.332 64.535 63.200 0.006 0.000 1.009 14 S HN 0.524 nan 8.310 nan 0.000 0.502 15 V N 3.785 123.638 119.914 -0.102 0.000 2.448 15 V HA 0.454 4.391 4.120 -0.305 0.000 0.295 15 V C -0.378 175.707 176.094 -0.014 0.000 1.025 15 V CA -0.730 61.552 62.300 -0.031 0.000 0.859 15 V CB 1.951 33.722 31.823 -0.088 0.000 0.988 15 V HN 0.885 nan 8.190 nan 0.000 0.431 16 S N 6.359 122.069 115.700 0.016 0.000 2.457 16 S HA 0.767 5.054 4.470 -0.305 0.000 0.289 16 S C -0.457 174.146 174.600 0.005 0.000 1.163 16 S CA -0.497 57.708 58.200 0.008 0.000 1.078 16 S CB 0.753 63.963 63.200 0.017 0.000 0.987 16 S HN 0.495 nan 8.310 nan 0.000 0.482 17 L N 1.850 123.071 121.223 -0.003 0.000 2.309 17 L HA 0.713 4.870 4.340 -0.305 0.000 0.261 17 L C 0.500 177.368 176.870 -0.003 0.000 1.021 17 L CA -1.005 53.833 54.840 -0.004 0.000 0.823 17 L CB 1.447 43.500 42.059 -0.011 0.000 1.366 17 L HN 0.657 nan 8.230 nan 0.000 0.423 18 Q N 0.149 119.949 119.800 -0.001 0.000 2.199 18 Q HA 0.216 4.373 4.340 -0.305 0.000 0.232 18 Q C 0.476 176.473 176.000 -0.003 0.000 0.969 18 Q CA -0.118 55.684 55.803 -0.002 0.000 0.925 18 Q CB 0.598 29.337 28.738 0.001 0.000 1.198 18 Q HN 0.649 nan 8.270 nan 0.000 0.494 19 Q N 0.294 120.092 119.800 -0.003 0.000 2.050 19 Q HA -0.205 3.952 4.340 -0.305 0.000 0.202 19 Q C 1.623 177.621 176.000 -0.004 0.000 0.980 19 Q CA 2.917 58.717 55.803 -0.005 0.000 0.840 19 Q CB -0.001 28.735 28.738 -0.004 0.000 0.898 19 Q HN 0.943 nan 8.270 nan 0.000 0.424 20 N N 0.128 118.826 118.700 -0.002 0.000 2.188 20 N HA -0.169 4.388 4.740 -0.305 0.000 0.184 20 N C 1.625 177.134 175.510 -0.001 0.000 1.018 20 N CA 1.087 54.136 53.050 -0.002 0.000 0.858 20 N CB -0.756 37.731 38.487 -0.000 0.000 0.989 20 N HN 0.276 nan 8.380 nan 0.000 0.426 21 L N 0.486 121.708 121.223 -0.000 0.000 2.046 21 L HA 0.018 4.175 4.340 -0.305 0.000 0.208 21 L C 2.158 179.023 176.870 -0.008 0.000 1.077 21 L CA 1.107 55.946 54.840 -0.001 0.000 0.747 21 L CB -1.008 41.050 42.059 -0.000 0.000 0.896 21 L HN 0.189 nan 8.230 nan 0.000 0.432 22 L N -0.596 120.621 121.223 -0.010 0.000 2.046 22 L HA -0.186 3.971 4.340 -0.305 0.000 0.208 22 L C 2.030 178.893 176.870 -0.012 0.000 1.077 22 L CA 1.812 56.643 54.840 -0.015 0.000 0.747 22 L CB -0.964 41.086 42.059 -0.015 0.000 0.896 22 L HN 0.280 nan 8.230 nan 0.000 0.432 23 D N -0.363 120.033 120.400 -0.008 0.000 2.104 23 D HA -0.180 4.277 4.640 -0.305 0.000 0.194 23 D C 2.117 178.415 176.300 -0.004 0.000 0.994 23 D CA 1.315 55.312 54.000 -0.005 0.000 0.830 23 D CB -0.125 40.673 40.800 -0.003 0.000 0.959 23 D HN 0.395 nan 8.370 nan 0.000 0.452 24 E N 0.169 120.367 120.200 -0.003 0.000 2.085 24 E HA -0.160 4.007 4.350 -0.305 0.000 0.194 24 E C 2.249 178.847 176.600 -0.005 0.000 0.994 24 E CA 0.372 56.772 56.400 -0.001 0.000 0.801 24 E CB -0.371 29.330 29.700 0.002 0.000 0.743 24 E HN 0.241 nan 8.360 nan 0.000 0.453 25 L N 1.638 122.854 121.223 -0.013 0.000 2.056 25 L HA -0.141 4.016 4.340 -0.305 0.000 0.207 25 L C 1.604 178.461 176.870 -0.022 0.000 1.078 25 L CA 1.872 56.696 54.840 -0.027 0.000 0.749 25 L CB -0.290 41.746 42.059 -0.038 0.000 0.901 25 L HN -0.117 nan 8.230 nan 0.000 0.433 26 D N -0.816 119.576 120.400 -0.013 0.000 2.183 26 D HA -0.152 4.305 4.640 -0.305 0.000 0.203 26 D C 1.905 178.211 176.300 0.010 0.000 0.969 26 D CA 0.887 54.886 54.000 -0.003 0.000 0.842 26 D CB -0.142 40.655 40.800 -0.005 0.000 0.957 26 D HN 0.388 nan 8.370 nan 0.000 0.484 27 N N 0.642 119.347 118.700 0.009 0.000 2.142 27 N HA -0.155 4.402 4.740 -0.305 0.000 0.186 27 N C 1.700 177.228 175.510 0.030 0.000 1.023 27 N CA 0.931 53.990 53.050 0.016 0.000 0.852 27 N CB 0.078 38.571 38.487 0.010 0.000 0.998 27 N HN -0.117 nan 8.380 nan 0.000 0.424 28 R N 0.695 121.214 120.500 0.031 0.000 2.092 28 R HA 0.148 4.305 4.340 -0.305 0.000 0.231 28 R C 1.996 178.366 176.300 0.118 0.000 1.119 28 R CA 1.061 57.196 56.100 0.059 0.000 0.970 28 R CB -0.759 29.561 30.300 0.033 0.000 0.864 28 R HN 0.365 nan 8.270 nan 0.000 0.440 29 I N -0.112 120.510 120.570 0.088 0.000 2.163 29 I HA -0.288 3.699 4.170 -0.305 0.000 0.243 29 I C 2.095 178.301 176.117 0.148 0.000 1.085 29 I CA 1.476 62.867 61.300 0.151 0.000 1.347 29 I CB -0.251 37.788 38.000 0.065 0.000 1.044 29 I HN 0.139 nan 8.210 nan 0.000 0.408 30 I N 0.498 121.115 120.570 0.079 0.000 2.252 30 I HA -0.266 3.721 4.170 -0.305 0.000 0.245 30 I C 2.493 178.636 176.117 0.044 0.000 1.102 30 I CA 1.426 62.757 61.300 0.051 0.000 1.385 30 I CB -0.278 37.740 38.000 0.030 0.000 1.064 30 I HN 0.129 nan 8.210 nan 0.000 0.414 31 K N 0.546 120.975 120.400 0.049 0.000 2.057 31 K HA -0.124 4.013 4.320 -0.305 0.000 0.206 31 K C 1.334 177.949 176.600 0.025 0.000 1.050 31 K CA 1.427 57.735 56.287 0.034 0.000 0.935 31 K CB -0.157 32.365 32.500 0.036 0.000 0.715 31 K HN 0.204 nan 8.250 nan 0.000 0.439 32 N N -0.588 118.146 118.700 0.058 0.000 2.322 32 N HA 0.056 4.614 4.740 -0.305 0.000 0.194 32 N C 0.305 175.720 175.510 -0.158 0.000 1.126 32 N CA 0.702 53.742 53.050 -0.018 0.000 0.845 32 N CB 1.058 39.598 38.487 0.089 0.000 0.976 32 N HN 0.337 nan 8.380 nan 0.000 0.475 33 G N -0.184 108.580 108.800 -0.060 0.000 2.179 33 G HA2 -0.341 3.437 3.960 -0.305 0.000 0.257 33 G HA3 -0.341 3.437 3.960 -0.305 0.000 0.257 33 G C -0.205 174.636 174.900 -0.099 0.000 1.010 33 G CA -0.091 44.960 45.100 -0.080 0.000 0.736 33 G HN 0.392 nan 8.290 nan 0.000 0.513 34 Y N 0.773 121.070 120.300 -0.004 0.000 2.457 34 Y HA 0.249 4.617 4.550 -0.304 0.000 0.341 34 Y C 2.115 178.012 175.900 -0.006 0.000 1.240 34 Y CA 0.730 58.828 58.100 -0.004 0.000 1.437 34 Y CB 0.927 39.385 38.460 -0.004 0.000 1.328 34 Y HN 0.277 nan 8.280 nan 0.000 0.588 35 S N -0.512 115.293 115.700 0.176 0.000 2.439 35 S HA 0.107 4.394 4.470 -0.305 0.000 0.224 35 S C 0.349 174.990 174.600 0.069 0.000 1.029 35 S CA 0.413 58.665 58.200 0.087 0.000 0.946 35 S CB -0.128 63.108 63.200 0.061 0.000 0.797 35 S HN 0.607 nan 8.310 nan 0.000 0.504 36 S N -0.464 115.281 115.700 0.075 0.000 2.615 36 S HA 0.534 4.821 4.470 -0.305 0.000 0.269 36 S C 0.087 174.683 174.600 -0.008 0.000 1.161 36 S CA -1.098 57.117 58.200 0.025 0.000 0.817 36 S CB 1.248 64.454 63.200 0.010 0.000 1.131 36 S HN 0.124 nan 8.310 nan 0.000 0.467 37 R N 0.564 121.043 120.500 -0.035 0.000 2.092 37 R HA 0.001 4.158 4.340 -0.305 0.000 0.231 37 R C 2.285 178.534 176.300 -0.085 0.000 1.119 37 R CA 1.426 57.484 56.100 -0.069 0.000 0.970 37 R CB -0.716 29.543 30.300 -0.068 0.000 0.864 37 R HN 0.648 nan 8.270 nan 0.000 0.440 38 S N 0.759 116.419 115.700 -0.068 0.000 2.370 38 S HA -0.202 4.086 4.470 -0.305 0.000 0.226 38 S C 1.879 176.449 174.600 -0.050 0.000 1.033 38 S CA 1.394 59.552 58.200 -0.070 0.000 1.011 38 S CB -0.049 63.118 63.200 -0.054 0.000 0.852 38 S HN 0.369 nan 8.310 nan 0.000 0.457 39 E N 0.005 120.188 120.200 -0.028 0.000 2.047 39 E HA -0.162 4.005 4.350 -0.305 0.000 0.191 39 E C 2.164 178.721 176.600 -0.071 0.000 0.987 39 E CA 1.230 57.629 56.400 -0.002 0.000 0.799 39 E CB -0.248 29.496 29.700 0.073 0.000 0.752 39 E HN 0.411 nan 8.360 nan 0.000 0.449 40 L N 0.777 121.880 121.223 -0.200 0.000 2.017 40 L HA -0.139 4.018 4.340 -0.305 0.000 0.208 40 L C 2.328 179.057 176.870 -0.234 0.000 1.073 40 L CA 1.366 55.947 54.840 -0.432 0.000 0.745 40 L CB -0.573 41.124 42.059 -0.603 0.000 0.894 40 L HN 0.034 nan 8.230 nan 0.000 0.432 41 V N -0.044 119.781 119.914 -0.148 0.000 2.343 41 V HA -0.292 3.646 4.120 -0.305 0.000 0.247 41 V C 2.774 178.847 176.094 -0.035 0.000 1.051 41 V CA 2.074 64.325 62.300 -0.082 0.000 1.036 41 V CB -0.813 30.968 31.823 -0.071 0.000 0.654 41 V HN 0.490 nan 8.190 nan 0.000 0.451 42 R N -0.018 120.466 120.500 -0.026 0.000 2.103 42 R HA -0.212 3.945 4.340 -0.305 0.000 0.242 42 R C 2.050 178.355 176.300 0.008 0.000 1.142 42 R CA 2.164 58.271 56.100 0.013 0.000 0.960 42 R CB -0.338 29.972 30.300 0.017 0.000 0.858 42 R HN 0.529 nan 8.270 nan 0.000 0.439 43 D N -0.224 120.168 120.400 -0.014 0.000 2.183 43 D HA -0.124 4.334 4.640 -0.305 0.000 0.203 43 D C 1.865 178.159 176.300 -0.009 0.000 0.969 43 D CA 1.131 55.132 54.000 0.002 0.000 0.842 43 D CB -0.032 40.779 40.800 0.018 0.000 0.957 43 D HN 0.314 nan 8.370 nan 0.000 0.484 44 M N -0.219 119.360 119.600 -0.035 0.000 2.200 44 M HA -0.018 4.280 4.480 -0.305 0.000 0.265 44 M C 2.139 178.435 176.300 -0.005 0.000 1.066 44 M CA 0.838 56.122 55.300 -0.026 0.000 1.127 44 M CB 0.038 32.611 32.600 -0.045 0.000 1.379 44 M HN -0.025 nan 8.290 nan 0.000 0.420 45 I N -0.159 120.416 120.570 0.008 0.000 2.142 45 I HA -0.302 3.685 4.170 -0.305 0.000 0.240 45 I C 2.641 178.766 176.117 0.014 0.000 1.078 45 I CA 1.363 62.675 61.300 0.020 0.000 1.343 45 I CB -0.514 37.515 38.000 0.049 0.000 1.046 45 I HN 0.295 nan 8.210 nan 0.000 0.405 46 R N 1.168 121.678 120.500 0.017 0.000 2.159 46 R HA -0.240 3.917 4.340 -0.305 0.000 0.237 46 R C 2.163 178.469 176.300 0.010 0.000 1.131 46 R CA 1.892 58.002 56.100 0.016 0.000 0.982 46 R CB -0.197 30.116 30.300 0.021 0.000 0.868 46 R HN 0.485 nan 8.270 nan 0.000 0.453 47 E N 0.105 120.309 120.200 0.008 0.000 2.060 47 E HA -0.126 4.041 4.350 -0.305 0.000 0.189 47 E C 1.298 177.895 176.600 -0.005 0.000 0.974 47 E CA 0.564 56.966 56.400 0.005 0.000 0.808 47 E CB 0.188 29.893 29.700 0.008 0.000 0.768 47 E HN 0.145 nan 8.360 nan 0.000 0.453 48 K N 0.725 121.120 120.400 -0.008 0.000 2.148 48 K HA -0.067 4.071 4.320 -0.305 0.000 0.204 48 K C 2.267 178.854 176.600 -0.022 0.000 1.050 48 K CA 0.574 56.849 56.287 -0.019 0.000 0.942 48 K CB -0.215 32.273 32.500 -0.020 0.000 0.724 48 K HN 0.297 nan 8.250 nan 0.000 0.446 49 L N 0.463 121.679 121.223 -0.011 0.000 2.056 49 L HA -0.153 4.004 4.340 -0.305 0.000 0.207 49 L C 2.332 179.196 176.870 -0.009 0.000 1.078 49 L CA 0.814 55.649 54.840 -0.009 0.000 0.749 49 L CB -0.409 41.649 42.059 -0.001 0.000 0.901 49 L HN -0.120 nan 8.230 nan 0.000 0.433 50 V N 0.408 120.317 119.914 -0.007 0.000 2.453 50 V HA -0.227 3.710 4.120 -0.305 0.000 0.247 50 V C 2.312 178.395 176.094 -0.017 0.000 1.048 50 V CA 1.899 64.195 62.300 -0.006 0.000 1.049 50 V CB -0.593 31.230 31.823 0.000 0.000 0.672 50 V HN 0.629 nan 8.190 nan 0.000 0.457 51 E N -0.007 120.176 120.200 -0.028 0.000 2.435 51 E HA -0.093 4.074 4.350 -0.305 0.000 0.195 51 E C -0.122 176.430 176.600 -0.079 0.000 1.029 51 E CA 0.250 56.623 56.400 -0.046 0.000 0.865 51 E CB -0.195 29.480 29.700 -0.041 0.000 0.833 51 E HN 0.441 nan 8.360 nan 0.000 0.510 52 D N 1.939 122.294 120.400 -0.074 0.000 2.348 52 D HA 0.132 4.590 4.640 -0.305 0.000 0.259 52 D C -0.685 175.553 176.300 -0.102 0.000 1.296 52 D CA 0.432 54.367 54.000 -0.108 0.000 0.931 52 D CB 0.187 40.946 40.800 -0.068 0.000 1.067 52 D HN 0.385 nan 8.370 nan 0.000 0.503 53 N N 2.790 121.378 118.700 -0.186 0.000 2.479 53 N HA 0.502 5.059 4.740 -0.305 0.000 0.261 53 N C -0.897 174.523 175.510 -0.150 0.000 0.979 53 N CA -0.826 52.154 53.050 -0.116 0.000 0.930 53 N CB 0.915 39.346 38.487 -0.094 0.000 1.172 53 N HN 0.388 nan 8.380 nan 0.000 0.499 61 D N 1.115 121.486 120.400 -0.048 0.000 2.845 61 D HA 0.421 4.879 4.640 -0.305 0.000 0.235 61 D C 0.629 176.896 176.300 -0.056 0.000 1.158 61 D CA 0.748 54.720 54.000 -0.047 0.000 0.990 61 D CB 0.037 40.815 40.800 -0.037 0.000 1.094 61 D HN 0.941 nan 8.370 nan 0.000 0.486 62 E N -0.157 119.995 120.200 -0.080 0.000 2.266 62 E HA 0.435 4.602 4.350 -0.305 0.000 0.277 62 E C 0.118 176.656 176.600 -0.103 0.000 1.018 62 E CA -0.735 55.614 56.400 -0.084 0.000 0.840 62 E CB 0.899 30.545 29.700 -0.091 0.000 1.082 62 E HN 0.093 nan 8.360 nan 0.000 0.395 63 S N 1.524 117.185 115.700 -0.064 0.000 2.576 63 S HA 0.406 4.693 4.470 -0.305 0.000 0.276 63 S C -0.073 174.508 174.600 -0.032 0.000 1.339 63 S CA -0.359 57.824 58.200 -0.029 0.000 1.039 63 S CB 0.316 63.532 63.200 0.028 0.000 0.902 63 S HN 0.523 nan 8.310 nan 0.000 0.516 64 K N 1.057 121.435 120.400 -0.037 0.000 2.409 64 K HA 0.584 4.722 4.320 -0.305 0.000 0.252 64 K C -0.955 175.692 176.600 0.078 0.000 1.036 64 K CA -0.802 55.442 56.287 -0.073 0.000 0.871 64 K CB 1.908 34.078 32.500 -0.550 0.000 1.374 64 K HN 0.444 nan 8.250 nan 0.000 0.459 65 I N 0.504 121.126 120.570 0.088 0.000 2.530 65 I HA 0.612 4.600 4.170 -0.305 0.000 0.297 65 I C -1.303 174.931 176.117 0.195 0.000 1.011 65 I CA -0.336 60.953 61.300 -0.018 0.000 1.107 65 I CB 1.705 39.518 38.000 -0.311 0.000 1.285 65 I HN 0.864 nan 8.210 nan 0.000 0.436 66 A N 5.722 128.612 122.820 0.117 0.000 2.588 66 A HA 0.816 4.953 4.320 -0.305 0.000 0.290 66 A C -1.914 175.684 177.584 0.023 0.000 1.136 66 A CA -0.499 51.622 52.037 0.139 0.000 0.681 66 A CB 1.869 21.016 19.000 0.246 0.000 1.282 66 A HN 0.373 nan 8.150 nan 0.000 0.421 67 V N 0.639 120.549 119.914 -0.006 0.000 2.577 67 V HA 0.562 4.499 4.120 -0.305 0.000 0.303 67 V C -1.186 174.890 176.094 -0.031 0.000 1.042 67 V CA -0.376 61.909 62.300 -0.025 0.000 0.872 67 V CB 1.402 33.208 31.823 -0.029 0.000 0.998 67 V HN 0.849 nan 8.190 nan 0.000 0.423 68 L N 6.530 127.736 121.223 -0.029 0.000 2.305 68 L HA 0.708 4.865 4.340 -0.305 0.000 0.284 68 L C -0.547 176.315 176.870 -0.013 0.000 1.013 68 L CA 0.009 54.831 54.840 -0.031 0.000 0.819 68 L CB 1.671 43.709 42.059 -0.035 0.000 1.227 68 L HN 0.457 nan 8.230 nan 0.000 0.417 69 V N 6.108 126.028 119.914 0.011 0.000 2.370 69 V HA 0.548 4.485 4.120 -0.305 0.000 0.279 69 V C -0.199 175.967 176.094 0.119 0.000 1.029 69 V CA -0.587 61.756 62.300 0.072 0.000 0.870 69 V CB 1.520 33.420 31.823 0.127 0.000 0.984 69 V HN 0.541 nan 8.190 nan 0.000 0.451 70 V N 6.442 126.438 119.914 0.137 0.000 2.555 70 V HA 0.578 4.515 4.120 -0.305 0.000 0.302 70 V C -0.333 175.932 176.094 0.286 0.000 1.038 70 V CA -0.522 61.895 62.300 0.196 0.000 0.887 70 V CB 2.111 34.019 31.823 0.142 0.000 0.991 70 V HN 0.698 nan 8.190 nan 0.000 0.434 71 I N 5.461 126.223 120.570 0.320 0.000 2.466 71 I HA 0.631 4.618 4.170 -0.305 0.000 0.289 71 I C -0.979 175.308 176.117 0.283 0.000 1.026 71 I CA -0.540 60.895 61.300 0.225 0.000 1.078 71 I CB 1.638 39.717 38.000 0.131 0.000 1.249 71 I HN 0.807 nan 8.210 nan 0.000 0.429 72 Y N 2.647 122.987 120.300 0.067 0.000 2.670 72 Y HA 0.544 4.913 4.550 -0.303 0.000 0.334 72 Y C -1.190 174.744 175.900 0.056 0.000 1.185 72 Y CA -1.443 56.693 58.100 0.060 0.000 1.053 72 Y CB 0.908 39.404 38.460 0.060 0.000 1.298 72 Y HN 0.357 nan 8.280 nan 0.000 0.459 73 D N 1.143 121.626 120.400 0.138 0.000 2.336 73 D HA 0.087 4.544 4.640 -0.305 0.000 0.249 73 D C 0.829 177.146 176.300 0.029 0.000 1.213 73 D CA 0.161 54.170 54.000 0.015 0.000 0.870 73 D CB 0.429 41.261 40.800 0.053 0.000 1.076 73 D HN 0.897 nan 8.370 nan 0.000 0.483 74 H N 2.304 121.234 119.070 -0.233 0.000 2.321 74 H HA -0.140 4.233 4.556 -0.305 0.000 0.300 74 H C 0.358 175.681 175.328 -0.008 0.000 1.087 74 H CA 1.476 57.470 56.048 -0.090 0.000 1.319 74 H CB -0.582 29.078 29.762 -0.170 0.000 1.379 74 H HN 0.466 nan 8.280 nan 0.000 0.501 75 H N -0.111 118.629 119.070 -0.551 0.000 2.970 75 H HA 0.311 4.685 4.556 -0.304 0.000 0.226 75 H C -0.351 174.932 175.328 -0.075 0.000 1.909 75 H CA -0.514 55.380 56.048 -0.257 0.000 1.388 75 H CB -0.369 29.210 29.762 -0.306 0.000 1.773 75 H HN 0.487 nan 8.280 nan 0.000 0.559 76 Q N 1.183 121.034 119.800 0.086 0.000 2.337 76 Q HA 0.531 4.688 4.340 -0.305 0.000 0.266 76 Q C -0.256 175.788 176.000 0.073 0.000 1.023 76 Q CA -0.899 54.960 55.803 0.093 0.000 0.829 76 Q CB 1.089 29.889 28.738 0.103 0.000 1.306 76 Q HN 0.741 nan 8.270 nan 0.000 0.449 77 R N 2.983 123.515 120.500 0.053 0.000 2.399 77 R HA 0.147 4.305 4.340 -0.305 0.000 0.324 77 R C -0.104 176.211 176.300 0.025 0.000 1.030 77 R CA 0.797 56.919 56.100 0.036 0.000 0.984 77 R CB -1.126 29.190 30.300 0.026 0.000 0.961 77 R HN 0.909 nan 8.270 nan 0.000 0.433 78 E N 0.970 121.183 120.200 0.022 0.000 2.440 78 E HA -0.226 3.941 4.350 -0.305 0.000 0.246 78 E C 0.698 177.293 176.600 -0.008 0.000 1.165 78 E CA 0.828 57.231 56.400 0.005 0.000 0.726 78 E CB -1.291 28.407 29.700 -0.002 0.000 1.271 78 E HN 0.619 nan 8.360 nan 0.000 0.397 79 L N 0.932 122.155 121.223 0.000 0.000 2.095 79 L HA -0.044 4.113 4.340 -0.305 0.000 0.204 79 L C 1.959 178.777 176.870 -0.086 0.000 1.080 79 L CA 2.447 57.267 54.840 -0.032 0.000 0.759 79 L CB -0.388 41.669 42.059 -0.003 0.000 0.914 79 L HN 0.173 nan 8.230 nan 0.000 0.439 80 N N -0.606 118.055 118.700 -0.066 0.000 2.069 80 N HA -0.272 4.285 4.740 -0.305 0.000 0.191 80 N C 1.949 177.408 175.510 -0.085 0.000 1.031 80 N CA 1.626 54.624 53.050 -0.086 0.000 0.852 80 N CB -0.195 38.274 38.487 -0.030 0.000 1.018 80 N HN 0.389 nan 8.380 nan 0.000 0.423 81 Q N 0.428 120.190 119.800 -0.065 0.000 2.096 81 Q HA -0.049 4.108 4.340 -0.305 0.000 0.204 81 Q C 1.866 177.809 176.000 -0.095 0.000 0.982 81 Q CA 1.463 57.219 55.803 -0.079 0.000 0.850 81 Q CB -0.162 28.544 28.738 -0.052 0.000 0.901 81 Q HN 0.198 nan 8.270 nan 0.000 0.422 82 R N -0.421 120.033 120.500 -0.077 0.000 2.083 82 R HA -0.089 4.069 4.340 -0.305 0.000 0.237 82 R C 2.257 178.503 176.300 -0.091 0.000 1.137 82 R CA 1.855 57.910 56.100 -0.074 0.000 0.951 82 R CB -0.726 29.539 30.300 -0.059 0.000 0.851 82 R HN 0.476 nan 8.270 nan 0.000 0.434 83 M N -0.360 119.173 119.600 -0.111 0.000 2.175 83 M HA -0.092 4.205 4.480 -0.305 0.000 0.264 83 M C 2.333 178.569 176.300 -0.108 0.000 1.063 83 M CA 1.414 56.645 55.300 -0.114 0.000 1.119 83 M CB -0.352 32.154 32.600 -0.156 0.000 1.377 83 M HN 0.023 nan 8.290 nan 0.000 0.415 84 I N 0.541 121.023 120.570 -0.145 0.000 2.179 84 I HA -0.314 3.674 4.170 -0.305 0.000 0.242 84 I C 1.878 177.772 176.117 -0.372 0.000 1.088 84 I CA 1.277 62.423 61.300 -0.257 0.000 1.357 84 I CB -0.553 37.261 38.000 -0.310 0.000 1.051 84 I HN 0.248 nan 8.210 nan 0.000 0.409 85 D N 0.862 121.109 120.400 -0.254 0.000 2.149 85 D HA -0.166 4.291 4.640 -0.305 0.000 0.198 85 D C 2.201 178.468 176.300 -0.055 0.000 0.990 85 D CA 1.383 55.288 54.000 -0.160 0.000 0.839 85 D CB -0.188 40.556 40.800 -0.093 0.000 0.948 85 D HN 0.359 nan 8.370 nan 0.000 0.460 86 I N 0.448 120.987 120.570 -0.051 0.000 2.233 86 I HA -0.276 3.711 4.170 -0.305 0.000 0.243 86 I C 2.362 178.492 176.117 0.022 0.000 1.093 86 I CA 0.993 62.283 61.300 -0.016 0.000 1.380 86 I CB -0.116 37.864 38.000 -0.034 0.000 1.067 86 I HN -0.005 nan 8.210 nan 0.000 0.413 87 Q N -0.059 119.763 119.800 0.037 0.000 2.311 87 Q HA -0.151 4.006 4.340 -0.305 0.000 0.203 87 Q C 1.786 177.894 176.000 0.180 0.000 0.954 87 Q CA 1.520 57.375 55.803 0.087 0.000 0.885 87 Q CB -0.614 28.171 28.738 0.077 0.000 0.963 87 Q HN 0.539 nan 8.270 nan 0.000 0.471 88 H N -0.535 118.539 119.070 0.005 0.000 2.428 88 H HA 0.148 4.520 4.556 -0.306 0.000 0.296 88 H C 1.343 176.684 175.328 0.022 0.000 1.062 88 H CA 0.734 56.792 56.048 0.017 0.000 1.350 88 H CB 0.370 30.141 29.762 0.014 0.000 1.403 88 H HN 0.505 nan 8.280 nan 0.000 0.533 89 A N 0.749 123.655 122.820 0.143 0.000 2.218 89 A HA -0.041 4.097 4.320 -0.305 0.000 0.209 89 A C 2.347 179.972 177.584 0.069 0.000 1.168 89 A CA 0.650 52.739 52.037 0.086 0.000 0.804 89 A CB -0.180 18.858 19.000 0.064 0.000 0.834 89 A HN 0.437 nan 8.150 nan 0.000 0.482 90 S N -1.421 114.320 115.700 0.067 0.000 2.406 90 S HA 0.259 4.547 4.470 -0.305 0.000 0.228 90 S C 1.700 176.337 174.600 0.063 0.000 1.020 90 S CA 1.363 59.592 58.200 0.049 0.000 0.965 90 S CB -0.473 62.747 63.200 0.034 0.000 0.798 90 S HN 1.780 nan 8.310 nan 0.000 0.488 91 G N 1.060 109.900 108.800 0.067 0.000 2.175 91 G HA2 -0.250 3.528 3.960 -0.305 0.000 0.244 91 G HA3 -0.250 3.528 3.960 -0.305 0.000 0.244 91 G C 0.277 175.224 174.900 0.077 0.000 0.982 91 G CA 0.413 45.555 45.100 0.070 0.000 0.641 91 G HN 1.230 nan 8.290 nan 0.000 0.527 92 T N -1.806 112.793 114.554 0.076 0.000 2.882 92 T HA 0.562 4.730 4.350 -0.305 0.000 0.287 92 T C -0.150 174.624 174.700 0.122 0.000 1.014 92 T CA -0.068 62.085 62.100 0.089 0.000 1.049 92 T CB 2.014 70.918 68.868 0.060 0.000 1.001 92 T HN 0.472 nan 8.240 nan 0.000 0.525 93 H N 1.128 120.216 119.070 0.030 0.000 2.511 93 H HA 0.445 4.816 4.556 -0.307 0.000 0.328 93 H C -1.099 174.241 175.328 0.020 0.000 1.044 93 H CA -0.714 55.348 56.048 0.023 0.000 1.212 93 H CB 1.402 31.187 29.762 0.038 0.000 1.428 93 H HN 0.456 nan 8.280 nan 0.000 0.483 94 V N 7.507 127.171 119.914 -0.418 0.000 2.530 94 V HA 0.001 3.938 4.120 -0.305 0.000 0.282 94 V C 1.181 177.003 176.094 -0.453 0.000 1.048 94 V CA 0.132 62.241 62.300 -0.318 0.000 0.997 94 V CB 1.321 33.044 31.823 -0.168 0.000 0.987 94 V HN 0.770 nan 8.190 nan 0.000 0.477 95 L N 3.059 124.143 121.223 -0.231 0.000 2.362 95 L HA 0.342 4.499 4.340 -0.305 0.000 0.204 95 L C 0.882 177.704 176.870 -0.080 0.000 1.060 95 L CA 0.616 55.373 54.840 -0.140 0.000 0.827 95 L CB 0.378 42.387 42.059 -0.084 0.000 1.027 95 L HN 0.665 nan 8.230 nan 0.000 0.474 96 S N -0.798 114.858 115.700 -0.074 0.000 2.537 96 S HA 0.563 4.850 4.470 -0.305 0.000 0.271 96 S C -0.943 173.629 174.600 -0.047 0.000 1.148 96 S CA -0.414 57.760 58.200 -0.044 0.000 0.868 96 S CB 1.805 64.986 63.200 -0.032 0.000 1.115 96 S HN 0.228 nan 8.310 nan 0.000 0.461 97 T N 0.535 115.070 114.554 -0.031 0.000 2.933 97 T HA 0.766 4.933 4.350 -0.305 0.000 0.305 97 T C -1.010 173.653 174.700 -0.062 0.000 1.092 97 T CA -0.559 61.501 62.100 -0.066 0.000 1.008 97 T CB 1.680 70.515 68.868 -0.054 0.000 1.102 97 T HN 0.502 nan 8.240 nan 0.000 0.469 98 T N 2.556 117.025 114.554 -0.141 0.000 2.861 98 T HA 0.494 4.662 4.350 -0.305 0.000 0.287 98 T C -1.130 173.442 174.700 -0.214 0.000 1.003 98 T CA -0.727 61.321 62.100 -0.087 0.000 0.977 98 T CB 0.943 69.788 68.868 -0.039 0.000 0.996 98 T HN 0.701 nan 8.240 nan 0.000 0.448 99 H N 2.937 122.027 119.070 0.033 0.000 2.638 99 H HA 0.366 4.739 4.556 -0.305 0.000 0.317 99 H C -0.548 174.785 175.328 0.008 0.000 1.006 99 H CA -0.633 55.437 56.048 0.037 0.000 1.222 99 H CB 1.144 30.938 29.762 0.053 0.000 1.419 99 H HN 0.312 nan 8.280 nan 0.000 0.489 100 I N 3.564 124.174 120.570 0.067 0.000 2.336 100 I HA -0.001 3.987 4.170 -0.305 0.000 0.292 100 I C 0.898 177.016 176.117 0.001 0.000 0.991 100 I CA -0.352 60.965 61.300 0.029 0.000 1.227 100 I CB 1.069 39.064 38.000 -0.009 0.000 1.366 100 I HN 0.586 nan 8.210 nan 0.000 0.466 101 H N 7.979 126.993 119.070 -0.094 0.000 3.014 101 H HA 0.231 4.604 4.556 -0.305 0.000 0.266 101 H C 0.522 175.775 175.328 -0.125 0.000 1.455 101 H CA -0.123 55.826 56.048 -0.165 0.000 1.402 101 H CB 0.808 30.453 29.762 -0.195 0.000 1.626 101 H HN 0.593 nan 8.280 nan 0.000 0.520 102 M N 1.733 121.132 119.600 -0.336 0.000 2.175 102 M HA -0.038 4.259 4.480 -0.305 0.000 0.264 102 M C 0.452 176.544 176.300 -0.347 0.000 1.063 102 M CA 1.346 56.494 55.300 -0.253 0.000 1.119 102 M CB 0.212 32.697 32.600 -0.192 0.000 1.377 102 M HN 0.427 nan 8.290 nan 0.000 0.415 103 D N -1.493 118.539 120.400 -0.613 0.000 2.752 103 D HA 0.116 4.573 4.640 -0.305 0.000 0.313 103 D C -0.343 175.648 176.300 -0.515 0.000 1.225 103 D CA -0.328 53.434 54.000 -0.398 0.000 0.976 103 D CB 1.264 41.960 40.800 -0.173 0.000 1.443 103 D HN -0.007 nan 8.370 nan 0.000 0.515 104 E N -0.969 119.171 120.200 -0.100 0.000 2.152 104 E HA -0.133 4.034 4.350 -0.305 0.000 0.192 104 E C 0.536 177.124 176.600 -0.020 0.000 0.983 104 E CA 1.183 57.612 56.400 0.048 0.000 0.818 104 E CB 0.118 29.848 29.700 0.051 0.000 0.758 104 E HN 0.342 nan 8.360 nan 0.000 0.467 105 H N -1.077 118.012 119.070 0.032 0.000 2.893 105 H HA 0.295 4.668 4.556 -0.305 0.000 0.270 105 H C -0.612 174.662 175.328 -0.089 0.000 1.095 105 H CA -0.295 55.713 56.048 -0.068 0.000 1.186 105 H CB 0.594 30.347 29.762 -0.015 0.000 1.562 105 H HN -0.067 nan 8.280 nan 0.000 0.536 106 N N 0.859 119.521 118.700 -0.063 0.000 2.407 106 N HA 0.236 4.793 4.740 -0.305 0.000 0.277 106 N C -1.370 173.955 175.510 -0.309 0.000 0.995 106 N CA -0.216 52.736 53.050 -0.163 0.000 0.903 106 N CB 2.568 40.975 38.487 -0.133 0.000 1.218 106 N HN 0.096 nan 8.380 nan 0.000 0.487 107 C N 3.824 122.874 119.300 -0.416 0.000 2.345 107 C HA 0.549 4.826 4.460 -0.305 0.000 0.323 107 C C -0.100 174.682 174.990 -0.347 0.000 1.276 107 C CA -0.770 57.965 59.018 -0.473 0.000 1.543 107 C CB -0.268 27.028 27.740 -0.740 0.000 2.211 107 C HN 0.714 nan 8.230 nan 0.000 0.493 108 L N 5.506 126.639 121.223 -0.149 0.000 2.289 108 L HA 0.605 4.762 4.340 -0.305 0.000 0.285 108 L C -0.112 176.767 176.870 0.015 0.000 1.049 108 L CA 0.521 55.337 54.840 -0.039 0.000 0.804 108 L CB 0.803 42.835 42.059 -0.046 0.000 1.195 108 L HN 0.811 nan 8.230 nan 0.000 0.428 109 E N 2.830 123.073 120.200 0.071 0.000 2.246 109 E HA 0.366 4.534 4.350 -0.305 0.000 0.266 109 E C -1.346 175.225 176.600 -0.048 0.000 0.880 109 E CA -0.646 55.722 56.400 -0.053 0.000 0.762 109 E CB 1.457 31.127 29.700 -0.049 0.000 1.180 109 E HN 0.708 nan 8.360 nan 0.000 0.416 110 T N 2.125 116.621 114.554 -0.097 0.000 2.795 110 T HA 0.611 4.779 4.350 -0.305 0.000 0.282 110 T C 0.205 174.854 174.700 -0.086 0.000 0.980 110 T CA -0.675 61.388 62.100 -0.062 0.000 1.012 110 T CB 0.532 69.373 68.868 -0.045 0.000 0.936 110 T HN 0.325 nan 8.240 nan 0.000 0.457 111 I N 3.490 124.024 120.570 -0.060 0.000 2.439 111 I HA 0.391 4.378 4.170 -0.305 0.000 0.285 111 I C -0.340 175.745 176.117 -0.054 0.000 1.021 111 I CA -1.085 60.178 61.300 -0.062 0.000 1.091 111 I CB 1.701 39.669 38.000 -0.053 0.000 1.242 111 I HN 0.561 nan 8.210 nan 0.000 0.439 112 I N 7.507 128.039 120.570 -0.063 0.000 2.325 112 I HA 0.387 4.374 4.170 -0.305 0.000 0.291 112 I C -0.525 175.540 176.117 -0.087 0.000 1.019 112 I CA -0.550 60.706 61.300 -0.074 0.000 1.302 112 I CB 0.824 38.774 38.000 -0.084 0.000 1.401 112 I HN 0.396 nan 8.210 nan 0.000 0.485 113 L N 4.745 125.924 121.223 -0.074 0.000 2.409 113 L HA 0.791 4.949 4.340 -0.305 0.000 0.255 113 L C -0.857 175.991 176.870 -0.037 0.000 1.027 113 L CA -0.815 53.991 54.840 -0.056 0.000 0.834 113 L CB 1.656 43.701 42.059 -0.025 0.000 1.426 113 L HN 0.600 nan 8.230 nan 0.000 0.411 114 Q N 0.084 119.899 119.800 0.024 0.000 2.423 114 Q HA 0.989 5.146 4.340 -0.305 0.000 0.278 114 Q C -0.499 175.573 176.000 0.121 0.000 1.097 114 Q CA -0.033 55.817 55.803 0.079 0.000 0.809 114 Q CB 2.396 31.229 28.738 0.157 0.000 1.391 114 Q HN 1.279 nan 8.270 nan 0.000 0.428 115 G N 1.160 110.022 108.800 0.103 0.000 2.321 115 G HA2 0.322 4.100 3.960 -0.305 0.000 0.296 115 G HA3 0.322 4.100 3.960 -0.305 0.000 0.296 115 G C -1.572 173.347 174.900 0.031 0.000 1.287 115 G CA -0.457 44.691 45.100 0.080 0.000 0.846 115 G HN 1.061 nan 8.290 nan 0.000 0.508 116 N N -0.669 118.048 118.700 0.029 0.000 2.408 116 N HA 0.419 4.977 4.740 -0.305 0.000 0.260 116 N C 1.357 176.864 175.510 -0.005 0.000 1.242 116 N CA 0.501 53.539 53.050 -0.019 0.000 0.959 116 N CB 1.108 39.604 38.487 0.015 0.000 1.201 116 N HN 0.322 nan 8.380 nan 0.000 0.511 117 S N -0.616 115.033 115.700 -0.084 0.000 2.365 117 S HA -0.173 4.114 4.470 -0.305 0.000 0.225 117 S C 1.281 175.991 174.600 0.184 0.000 1.039 117 S CA 1.239 59.447 58.200 0.014 0.000 1.033 117 S CB -0.764 62.417 63.200 -0.032 0.000 0.887 117 S HN 0.567 nan 8.310 nan 0.000 0.447 118 F N 2.561 122.534 119.950 0.037 0.000 2.113 118 F HA -0.118 4.408 4.527 -0.001 0.000 0.297 118 F C 2.249 178.079 175.800 0.050 0.000 1.103 118 F CA 1.599 59.627 58.000 0.047 0.000 1.248 118 F CB -0.397 38.617 39.000 0.022 0.000 0.999 118 F HN 0.243 nan 8.300 nan 0.000 0.475 119 E N 0.473 120.728 120.200 0.091 0.000 2.072 119 E HA -0.202 3.965 4.350 -0.305 0.000 0.191 119 E C 2.391 178.960 176.600 -0.052 0.000 0.985 119 E CA 1.745 58.142 56.400 -0.004 0.000 0.801 119 E CB -0.447 29.309 29.700 0.095 0.000 0.750 119 E HN 0.482 nan 8.360 nan 0.000 0.452 120 I N 1.155 121.738 120.570 0.022 0.000 2.252 120 I HA -0.264 3.723 4.170 -0.305 0.000 0.245 120 I C 2.773 178.892 176.117 0.004 0.000 1.102 120 I CA 1.205 62.536 61.300 0.051 0.000 1.385 120 I CB -0.240 37.859 38.000 0.164 0.000 1.064 120 I HN 0.095 nan 8.210 nan 0.000 0.414 121 Q N 1.411 121.206 119.800 -0.008 0.000 2.084 121 Q HA -0.246 3.911 4.340 -0.305 0.000 0.202 121 Q C 2.188 178.089 176.000 -0.164 0.000 0.978 121 Q CA 1.732 57.496 55.803 -0.064 0.000 0.844 121 Q CB -0.209 28.506 28.738 -0.039 0.000 0.898 121 Q HN 0.203 nan 8.270 nan 0.000 0.426 122 R N -0.087 120.234 120.500 -0.297 0.000 2.092 122 R HA -0.083 4.074 4.340 -0.305 0.000 0.231 122 R C 1.988 178.185 176.300 -0.172 0.000 1.119 122 R CA 1.420 57.324 56.100 -0.326 0.000 0.970 122 R CB -1.016 28.956 30.300 -0.547 0.000 0.864 122 R HN 0.435 nan 8.270 nan 0.000 0.440 123 L N 0.779 121.928 121.223 -0.124 0.000 2.042 123 L HA -0.157 4.000 4.340 -0.305 0.000 0.210 123 L C 2.322 179.148 176.870 -0.073 0.000 1.076 123 L CA 2.039 56.835 54.840 -0.072 0.000 0.749 123 L CB -0.754 41.281 42.059 -0.040 0.000 0.893 123 L HN 0.376 nan 8.230 nan 0.000 0.432 124 Q N -0.566 119.185 119.800 -0.080 0.000 2.079 124 Q HA -0.213 3.945 4.340 -0.305 0.000 0.200 124 Q C 2.266 178.210 176.000 -0.092 0.000 0.974 124 Q CA 2.074 57.825 55.803 -0.087 0.000 0.840 124 Q CB -0.428 28.254 28.738 -0.093 0.000 0.898 124 Q HN 0.544 nan 8.270 nan 0.000 0.430 125 L N 1.598 122.763 121.223 -0.097 0.000 2.012 125 L HA -0.169 3.988 4.340 -0.305 0.000 0.210 125 L C 1.983 178.811 176.870 -0.070 0.000 1.073 125 L CA 2.029 56.817 54.840 -0.087 0.000 0.748 125 L CB -0.488 41.514 42.059 -0.095 0.000 0.891 125 L HN 0.220 nan 8.230 nan 0.000 0.431 126 E N -0.775 119.383 120.200 -0.069 0.000 2.112 126 E HA -0.140 4.028 4.350 -0.305 0.000 0.190 126 E C 2.216 178.786 176.600 -0.051 0.000 0.979 126 E CA 0.899 57.267 56.400 -0.053 0.000 0.814 126 E CB -0.066 29.604 29.700 -0.049 0.000 0.762 126 E HN 0.415 nan 8.360 nan 0.000 0.460 127 I N 1.426 121.961 120.570 -0.059 0.000 2.394 127 I HA -0.116 3.871 4.170 -0.305 0.000 0.251 127 I C 2.473 178.557 176.117 -0.054 0.000 1.136 127 I CA 1.255 62.518 61.300 -0.061 0.000 1.425 127 I CB -1.324 36.636 38.000 -0.066 0.000 1.079 127 I HN 0.125 nan 8.210 nan 0.000 0.425 128 G N 0.462 109.225 108.800 -0.061 0.000 2.422 128 G HA2 -0.148 3.629 3.960 -0.305 0.000 0.218 128 G HA3 -0.148 3.629 3.960 -0.305 0.000 0.218 128 G C 1.590 176.468 174.900 -0.037 0.000 1.140 128 G CA 0.755 45.819 45.100 -0.060 0.000 0.775 128 G HN 0.497 nan 8.290 nan 0.000 0.545 129 G N -0.136 108.643 108.800 -0.035 0.000 3.042 129 G HA2 0.340 4.117 3.960 -0.305 0.000 0.212 129 G HA3 0.340 4.117 3.960 -0.305 0.000 0.212 129 G C 0.564 175.455 174.900 -0.015 0.000 1.166 129 G CA -0.502 44.584 45.100 -0.022 0.000 0.767 129 G HN 0.348 nan 8.290 nan 0.000 0.546 130 L N 0.625 121.838 121.223 -0.017 0.000 2.426 130 L HA 0.305 4.462 4.340 -0.305 0.000 0.271 130 L C 1.006 177.878 176.870 0.004 0.000 1.169 130 L CA -0.779 54.053 54.840 -0.013 0.000 0.836 130 L CB 0.852 42.894 42.059 -0.028 0.000 1.112 130 L HN 0.051 nan 8.230 nan 0.000 0.465 131 R N 1.608 122.113 120.500 0.008 0.000 2.421 131 R HA 0.288 4.445 4.340 -0.305 0.000 0.305 131 R C 0.866 177.188 176.300 0.037 0.000 1.039 131 R CA 1.070 57.182 56.100 0.021 0.000 1.003 131 R CB 0.203 30.513 30.300 0.017 0.000 0.959 131 R HN 0.897 nan 8.270 nan 0.000 0.427 132 G N 2.426 111.259 108.800 0.055 0.000 2.238 132 G HA2 -0.232 3.545 3.960 -0.305 0.000 0.217 132 G HA3 -0.232 3.545 3.960 -0.305 0.000 0.217 132 G C -0.363 174.619 174.900 0.138 0.000 0.996 132 G CA -0.093 45.062 45.100 0.093 0.000 0.632 132 G HN 0.526 nan 8.290 nan 0.000 0.503 133 V N 1.407 121.383 119.914 0.102 0.000 2.406 133 V HA 0.476 4.413 4.120 -0.305 0.000 0.272 133 V C 0.972 177.133 176.094 0.111 0.000 1.043 133 V CA 0.508 62.883 62.300 0.124 0.000 0.915 133 V CB 1.392 33.248 31.823 0.056 0.000 0.988 133 V HN 0.396 nan 8.190 nan 0.000 0.466 134 K N 3.999 124.491 120.400 0.153 0.000 2.373 134 K HA 0.374 4.511 4.320 -0.305 0.000 0.200 134 K C -0.366 176.380 176.600 0.243 0.000 1.054 134 K CA 0.212 56.588 56.287 0.148 0.000 1.065 134 K CB 0.789 33.361 32.500 0.120 0.000 0.886 134 K HN 0.506 nan 8.250 nan 0.000 0.546 135 F N 0.276 120.247 119.950 0.034 0.000 2.654 135 F HA 0.472 4.818 4.527 -0.301 0.000 0.314 135 F C -1.943 173.871 175.800 0.023 0.000 1.116 135 F CA -0.763 57.248 58.000 0.019 0.000 1.017 135 F CB 1.842 40.850 39.000 0.013 0.000 1.285 135 F HN -0.187 nan 8.300 nan 0.000 0.448 136 A N 5.833 128.368 122.820 -0.475 0.000 2.872 136 A HA 0.424 4.562 4.320 -0.305 0.000 0.305 136 A C -1.538 175.777 177.584 -0.448 0.000 1.171 136 A CA -0.588 51.271 52.037 -0.296 0.000 0.782 136 A CB 0.737 19.643 19.000 -0.156 0.000 1.329 136 A HN 0.595 nan 8.150 nan 0.000 0.432 137 K N 1.917 122.039 120.400 -0.464 0.000 2.185 137 K HA 0.650 4.787 4.320 -0.305 0.000 0.269 137 K C -1.283 175.223 176.600 -0.155 0.000 0.987 137 K CA -0.696 55.383 56.287 -0.346 0.000 0.865 137 K CB 1.233 33.554 32.500 -0.298 0.000 1.090 137 K HN 0.547 nan 8.250 nan 0.000 0.450 138 L N 3.166 124.299 121.223 -0.151 0.000 2.289 138 L HA 0.339 4.496 4.340 -0.305 0.000 0.285 138 L C -0.845 175.940 176.870 -0.142 0.000 1.049 138 L CA 0.195 54.962 54.840 -0.122 0.000 0.804 138 L CB 1.786 43.773 42.059 -0.121 0.000 1.195 138 L HN 0.576 nan 8.230 nan 0.000 0.428 139 T N 4.598 119.076 114.554 -0.127 0.000 2.788 139 T HA 0.348 4.516 4.350 -0.305 0.000 0.296 139 T C -0.414 174.145 174.700 -0.236 0.000 1.009 139 T CA -0.680 61.324 62.100 -0.160 0.000 0.949 139 T CB 0.377 69.190 68.868 -0.093 0.000 0.946 139 T HN 0.420 nan 8.240 nan 0.000 0.453 140 K N 2.125 122.237 120.400 -0.481 0.000 2.312 140 K HA 0.574 4.711 4.320 -0.305 0.000 0.287 140 K C 0.809 177.060 176.600 -0.581 0.000 1.062 140 K CA -0.547 55.144 56.287 -0.994 0.000 0.934 140 K CB 1.337 32.533 32.500 -2.174 0.000 1.027 140 K HN 0.584 nan 8.250 nan 0.000 0.478 141 A N 2.528 125.316 122.820 -0.053 0.000 1.997 141 A HA 0.191 4.328 4.320 -0.305 0.000 0.214 141 A C 0.630 178.432 177.584 0.363 0.000 1.458 141 A CA 0.632 52.757 52.037 0.146 0.000 0.692 141 A CB 0.479 19.556 19.000 0.129 0.000 1.145 141 A HN 0.587 nan 8.150 nan 0.000 0.515 142 S N -2.102 113.917 115.700 0.533 0.000 2.627 142 S HA 0.452 4.739 4.470 -0.305 0.000 0.268 142 S C -0.998 173.699 174.600 0.161 0.000 1.130 142 S CA -0.183 58.228 58.200 0.351 0.000 0.819 142 S CB 0.657 63.985 63.200 0.213 0.000 1.100 142 S HN 0.509 nan 8.310 nan 0.000 0.465 143 S N 1.626 117.370 115.700 0.073 0.000 2.560 143 S HA 0.550 4.837 4.470 -0.305 0.000 0.284 143 S C -0.723 173.968 174.600 0.151 0.000 1.327 143 S CA 0.120 58.330 58.200 0.017 0.000 1.055 143 S CB -0.184 63.011 63.200 -0.009 0.000 0.868 143 S HN 0.624 nan 8.310 nan 0.000 0.506 144 F N 0.298 120.219 119.950 -0.049 0.000 2.635 144 F HA 0.569 4.910 4.527 -0.309 0.000 0.314 144 F C -0.406 175.380 175.800 -0.024 0.000 1.119 144 F CA -0.282 57.708 58.000 -0.016 0.000 1.000 144 F CB 0.382 39.388 39.000 0.010 0.000 1.278 144 F HN 0.617 nan 8.300 nan 0.000 0.446 145 E N 0.000 119.703 120.200 -0.829 0.000 2.725 145 E HA 0.000 4.167 4.350 -0.305 0.000 0.291 145 E CA 0.000 56.051 56.400 -0.582 0.000 0.976 145 E CB 0.000 29.490 29.700 -0.350 0.000 0.812 145 E HN 0.000 nan 8.360 nan 0.000 0.440