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 1hnw_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK KAPRK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.595 177.584 0.019 0.000 1.274 2 A CA 0.000 52.044 52.037 0.012 0.000 0.836 2 A CB 0.000 19.009 19.000 0.015 0.000 0.831 3 R N 1.978 122.487 120.500 0.015 0.000 2.638 3 R HA 0.066 4.406 4.340 -0.000 0.000 0.351 3 R C 0.332 176.649 176.300 0.029 0.000 0.871 3 R CA 0.569 56.682 56.100 0.021 0.000 1.091 3 R CB -0.196 30.113 30.300 0.016 0.000 0.900 3 R HN 0.676 nan 8.270 nan 0.000 0.405 4 I N 1.456 122.050 120.570 0.040 0.000 4.056 4 I HA 0.078 4.248 4.170 -0.000 0.000 0.232 4 I C 1.146 177.290 176.117 0.045 0.000 1.031 4 I CA 0.224 61.551 61.300 0.046 0.000 1.571 4 I CB -0.173 37.865 38.000 0.062 0.000 1.470 4 I HN 0.585 nan 8.210 nan 0.000 0.463 5 A N 0.335 123.189 122.820 0.058 0.000 2.257 5 A HA 0.505 4.825 4.320 -0.000 0.000 0.290 5 A C 0.560 178.173 177.584 0.049 0.000 1.201 5 A CA 0.114 52.184 52.037 0.056 0.000 0.863 5 A CB -0.600 18.447 19.000 0.077 0.000 1.256 5 A HN 0.509 nan 8.150 nan 0.000 0.506 6 G N -0.323 108.504 108.800 0.045 0.000 2.842 6 G HA2 0.306 4.266 3.960 -0.000 0.000 0.309 6 G HA3 0.306 4.266 3.960 -0.000 0.000 0.309 6 G C 0.739 175.657 174.900 0.030 0.000 0.380 6 G CA 1.312 46.432 45.100 0.033 0.000 1.225 6 G HN 2.407 nan 8.290 nan 0.000 0.204 7 V N -1.633 118.296 119.914 0.024 0.000 4.253 7 V HA -0.224 3.896 4.120 -0.000 0.000 0.233 7 V C 0.308 176.419 176.094 0.029 0.000 0.511 7 V CA 1.639 63.951 62.300 0.020 0.000 0.872 7 V CB -2.058 29.772 31.823 0.012 0.000 0.899 7 V HN 0.699 nan 8.190 nan 0.000 1.196 8 E N 0.960 121.185 120.200 0.041 0.000 2.301 8 E HA 0.745 5.095 4.350 -0.000 0.000 0.275 8 E C -0.024 176.601 176.600 0.041 0.000 1.030 8 E CA -0.385 56.048 56.400 0.055 0.000 0.852 8 E CB 1.689 31.436 29.700 0.077 0.000 1.060 8 E HN 0.736 nan 8.360 nan 0.000 0.401 9 I N 1.823 122.412 120.570 0.033 0.000 2.769 9 I HA 0.147 4.317 4.170 -0.000 0.000 0.272 9 I C -2.423 173.678 176.117 -0.026 0.000 1.408 9 I CA -1.499 59.805 61.300 0.007 0.000 0.925 9 I CB 0.929 38.926 38.000 -0.004 0.000 1.407 9 I HN 0.122 nan 8.210 nan 0.000 0.550 10 P HA 0.497 nan 4.420 nan 0.000 0.276 10 P C -0.518 176.729 177.300 -0.089 0.000 1.230 10 P CA -0.281 62.767 63.100 -0.087 0.000 0.776 10 P CB 1.919 33.621 31.700 0.004 0.000 0.888 11 R N 2.137 122.550 120.500 -0.145 0.000 2.781 11 R HA 0.268 4.608 4.340 -0.000 0.000 0.269 11 R C 0.573 176.819 176.300 -0.090 0.000 1.025 11 R CA -0.598 55.448 56.100 -0.090 0.000 0.914 11 R CB 0.800 31.058 30.300 -0.069 0.000 1.236 11 R HN 0.428 nan 8.270 nan 0.000 0.465 12 N N 0.457 119.126 118.700 -0.051 0.000 2.717 12 N HA -0.219 4.521 4.740 -0.000 0.000 0.248 12 N C -1.264 174.228 175.510 -0.030 0.000 1.099 12 N CA 1.723 54.751 53.050 -0.037 0.000 0.843 12 N CB -0.202 38.261 38.487 -0.040 0.000 1.155 12 N HN 0.524 nan 8.380 nan 0.000 0.580 13 K N 0.219 120.600 120.400 -0.033 0.000 2.340 13 K HA 0.394 4.714 4.320 -0.000 0.000 0.244 13 K C -0.126 176.485 176.600 0.017 0.000 0.973 13 K CA -0.697 55.587 56.287 -0.005 0.000 0.828 13 K CB 1.498 33.994 32.500 -0.006 0.000 1.226 13 K HN 0.051 nan 8.250 nan 0.000 0.437 14 R N 0.818 121.338 120.500 0.032 0.000 2.538 14 R HA -0.104 4.236 4.340 -0.000 0.000 0.273 14 R C 1.208 177.539 176.300 0.051 0.000 0.967 14 R CA -0.166 55.957 56.100 0.038 0.000 1.101 14 R CB 0.080 30.405 30.300 0.042 0.000 0.908 14 R HN 0.391 nan 8.270 nan 0.000 0.411 15 V N 2.950 122.893 119.914 0.048 0.000 2.287 15 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 15 V C 1.855 177.997 176.094 0.080 0.000 1.053 15 V CA 2.322 64.658 62.300 0.060 0.000 1.027 15 V CB -0.664 31.192 31.823 0.056 0.000 0.646 15 V HN 0.887 nan 8.190 nan 0.000 0.447 16 D N 0.528 120.972 120.400 0.073 0.000 2.106 16 D HA -0.186 4.454 4.640 -0.000 0.000 0.191 16 D C 2.042 178.392 176.300 0.083 0.000 0.997 16 D CA 1.708 55.753 54.000 0.075 0.000 0.834 16 D CB -1.160 39.675 40.800 0.058 0.000 0.956 16 D HN 0.301 nan 8.370 nan 0.000 0.448 17 V N 1.258 121.226 119.914 0.089 0.000 2.287 17 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 17 V C 2.796 179.026 176.094 0.226 0.000 1.053 17 V CA 2.188 64.561 62.300 0.122 0.000 1.027 17 V CB -1.074 30.826 31.823 0.127 0.000 0.646 17 V HN 0.430 nan 8.190 nan 0.000 0.447 18 A N -0.455 122.488 122.820 0.206 0.000 1.917 18 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 18 A C 2.170 179.914 177.584 0.266 0.000 1.182 18 A CA 2.144 54.316 52.037 0.225 0.000 0.633 18 A CB -0.642 18.404 19.000 0.077 0.000 0.819 18 A HN 0.524 nan 8.150 nan 0.000 0.448 19 L N -0.669 120.657 121.223 0.171 0.000 2.191 19 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 19 L C 2.660 179.603 176.870 0.122 0.000 1.103 19 L CA 1.545 56.472 54.840 0.145 0.000 0.769 19 L CB -0.705 41.430 42.059 0.126 0.000 0.908 19 L HN 0.346 nan 8.230 nan 0.000 0.438 20 T N -1.400 113.210 114.554 0.093 0.000 2.803 20 T HA -0.238 4.112 4.350 -0.000 0.000 0.269 20 T C 1.424 176.087 174.700 -0.061 0.000 1.052 20 T CA 1.283 63.366 62.100 -0.028 0.000 1.136 20 T CB -0.397 68.412 68.868 -0.098 0.000 0.864 20 T HN 0.266 nan 8.240 nan 0.000 0.467 21 Y N 0.879 121.189 120.300 0.017 0.000 2.736 21 Y HA 0.123 4.673 4.550 -0.000 0.000 0.298 21 Y C 0.949 176.877 175.900 0.045 0.000 1.156 21 Y CA -0.046 58.072 58.100 0.029 0.000 1.384 21 Y CB -0.781 37.696 38.460 0.028 0.000 0.976 21 Y HN 0.268 nan 8.280 nan 0.000 0.556 22 I N -1.433 119.218 120.570 0.136 0.000 2.488 22 I HA -0.036 4.134 4.170 -0.000 0.000 0.299 22 I C 1.080 177.259 176.117 0.104 0.000 0.984 22 I CA -0.787 60.590 61.300 0.128 0.000 1.250 22 I CB 0.914 38.981 38.000 0.112 0.000 1.389 22 I HN -0.055 nan 8.210 nan 0.000 0.488 23 Y N 4.263 124.564 120.300 0.002 0.000 2.128 23 Y HA -0.158 4.392 4.550 -0.000 0.000 0.284 23 Y C 2.055 177.927 175.900 -0.048 0.000 1.154 23 Y CA 1.925 60.012 58.100 -0.022 0.000 1.149 23 Y CB -0.248 38.206 38.460 -0.010 0.000 0.976 23 Y HN 0.611 nan 8.280 nan 0.000 0.505 24 G N -0.462 108.274 108.800 -0.107 0.000 3.314 24 G HA2 0.230 4.190 3.960 -0.000 0.000 0.238 24 G HA3 0.230 4.190 3.960 -0.000 0.000 0.238 24 G C -0.050 174.682 174.900 -0.281 0.000 1.184 24 G CA -0.170 44.788 45.100 -0.236 0.000 0.806 24 G HN 0.246 nan 8.290 nan 0.000 0.536 25 I N 0.290 120.729 120.570 -0.217 0.000 2.509 25 I HA 0.619 4.789 4.170 -0.000 0.000 0.293 25 I C 0.553 176.546 176.117 -0.208 0.000 1.020 25 I CA -0.976 60.176 61.300 -0.246 0.000 1.088 25 I CB 2.317 40.249 38.000 -0.112 0.000 1.267 25 I HN 0.019 nan 8.210 nan 0.000 0.430 26 G N 3.084 111.745 108.800 -0.232 0.000 3.108 26 G HA2 0.326 4.286 3.960 -0.000 0.000 0.268 26 G HA3 0.326 4.286 3.960 -0.000 0.000 0.268 26 G C 0.293 175.119 174.900 -0.124 0.000 1.361 26 G CA -0.403 44.593 45.100 -0.173 0.000 1.047 26 G HN 0.424 nan 8.290 nan 0.000 0.540 27 K N -0.430 119.914 120.400 -0.093 0.000 2.360 27 K HA -0.038 4.282 4.320 -0.000 0.000 0.201 27 K C 2.301 178.873 176.600 -0.046 0.000 1.046 27 K CA 1.208 57.463 56.287 -0.054 0.000 0.940 27 K CB -0.330 32.144 32.500 -0.043 0.000 0.748 27 K HN 0.418 nan 8.250 nan 0.000 0.465 28 A N 1.140 123.912 122.820 -0.080 0.000 1.832 28 A HA -0.089 4.231 4.320 -0.000 0.000 0.214 28 A C 2.071 179.620 177.584 -0.059 0.000 1.242 28 A CA 0.827 52.823 52.037 -0.067 0.000 0.603 28 A CB -0.493 18.448 19.000 -0.097 0.000 0.902 28 A HN 0.221 nan 8.150 nan 0.000 0.455 29 R N -0.050 120.334 120.500 -0.193 0.000 2.170 29 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 29 R C 2.271 178.605 176.300 0.058 0.000 1.145 29 R CA 1.083 57.026 56.100 -0.263 0.000 0.984 29 R CB -0.557 29.088 30.300 -1.091 0.000 0.869 29 R HN 0.548 nan 8.270 nan 0.000 0.455 30 A N 1.634 124.461 122.820 0.011 0.000 1.845 30 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 30 A C 1.961 179.621 177.584 0.127 0.000 1.195 30 A CA 1.395 53.485 52.037 0.088 0.000 0.616 30 A CB -0.319 18.704 19.000 0.039 0.000 0.832 30 A HN 0.181 nan 8.150 nan 0.000 0.443 31 K N -0.799 119.653 120.400 0.086 0.000 2.097 31 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 31 K C 2.178 178.849 176.600 0.118 0.000 1.049 31 K CA 1.219 57.556 56.287 0.084 0.000 0.933 31 K CB -0.081 32.451 32.500 0.053 0.000 0.717 31 K HN 0.585 nan 8.250 nan 0.000 0.442 32 E N 0.820 121.118 120.200 0.162 0.000 2.072 32 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 32 E C 1.825 178.600 176.600 0.291 0.000 0.985 32 E CA 1.133 57.663 56.400 0.217 0.000 0.801 32 E CB 0.035 29.901 29.700 0.276 0.000 0.750 32 E HN 0.258 nan 8.360 nan 0.000 0.452 33 A N 1.201 124.292 122.820 0.452 0.000 2.015 33 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 33 A C 2.314 180.044 177.584 0.244 0.000 1.163 33 A CA 0.673 53.027 52.037 0.528 0.000 0.646 33 A CB -0.403 18.994 19.000 0.662 0.000 0.806 33 A HN 0.271 nan 8.150 nan 0.000 0.448 34 L N -1.117 120.212 121.223 0.176 0.000 2.109 34 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 34 L C 2.562 179.460 176.870 0.047 0.000 1.086 34 L CA 1.603 56.502 54.840 0.099 0.000 0.760 34 L CB -0.553 41.557 42.059 0.086 0.000 0.910 34 L HN 0.477 nan 8.230 nan 0.000 0.437 35 E N 1.138 121.369 120.200 0.051 0.000 2.021 35 E HA -0.257 4.093 4.350 -0.000 0.000 0.200 35 E C 2.112 178.688 176.600 -0.040 0.000 1.015 35 E CA 1.841 58.250 56.400 0.015 0.000 0.824 35 E CB 0.052 29.772 29.700 0.035 0.000 0.762 35 E HN 0.239 nan 8.360 nan 0.000 0.454 36 K N -0.871 119.469 120.400 -0.099 0.000 2.009 36 K HA -0.085 4.235 4.320 -0.000 0.000 0.210 36 K C 2.018 178.496 176.600 -0.203 0.000 1.049 36 K CA 1.726 57.880 56.287 -0.222 0.000 0.929 36 K CB -0.386 31.811 32.500 -0.505 0.000 0.714 36 K HN 0.114 nan 8.250 nan 0.000 0.440 37 T N 0.898 115.344 114.554 -0.181 0.000 3.308 37 T HA 0.041 4.391 4.350 -0.000 0.000 0.255 37 T C 0.580 175.252 174.700 -0.047 0.000 1.162 37 T CA 0.606 62.645 62.100 -0.102 0.000 1.031 37 T CB -0.524 68.327 68.868 -0.029 0.000 0.973 37 T HN 0.543 nan 8.240 nan 0.000 0.544 38 G N 2.265 111.037 108.800 -0.047 0.000 2.266 38 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.269 38 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.269 38 G C -0.156 174.740 174.900 -0.007 0.000 0.863 38 G CA 0.104 45.189 45.100 -0.024 0.000 1.268 38 G HN 0.646 nan 8.290 nan 0.000 0.426 39 I N 0.207 120.781 120.570 0.006 0.000 2.466 39 I HA 0.194 4.364 4.170 -0.000 0.000 0.289 39 I C 0.558 176.688 176.117 0.020 0.000 1.026 39 I CA -0.940 60.370 61.300 0.016 0.000 1.078 39 I CB 1.847 39.864 38.000 0.027 0.000 1.249 39 I HN 0.389 nan 8.210 nan 0.000 0.429 40 N N 7.177 125.887 118.700 0.017 0.000 2.412 40 N HA 0.024 4.764 4.740 -0.000 0.000 0.258 40 N C -1.875 173.651 175.510 0.026 0.000 1.236 40 N CA -0.910 52.151 53.050 0.018 0.000 0.882 40 N CB 1.288 39.784 38.487 0.015 0.000 1.066 40 N HN 0.290 nan 8.380 nan 0.000 0.465 41 P HA -0.091 nan 4.420 nan 0.000 0.215 41 P C 0.849 178.168 177.300 0.032 0.000 1.157 41 P CA 1.212 64.334 63.100 0.036 0.000 0.859 41 P CB 0.018 31.740 31.700 0.035 0.000 0.786 42 A N -0.477 122.359 122.820 0.025 0.000 2.148 42 A HA -0.152 4.168 4.320 -0.000 0.000 0.222 42 A C 1.031 178.628 177.584 0.021 0.000 1.161 42 A CA 1.610 53.660 52.037 0.022 0.000 0.662 42 A CB -2.033 16.977 19.000 0.017 0.000 0.799 42 A HN 0.370 nan 8.150 nan 0.000 0.466 43 T N -1.298 113.269 114.554 0.021 0.000 2.870 43 T HA 0.459 4.809 4.350 -0.000 0.000 0.300 43 T C 0.103 174.815 174.700 0.019 0.000 0.989 43 T CA -0.699 61.412 62.100 0.018 0.000 1.139 43 T CB 0.796 69.675 68.868 0.018 0.000 0.920 43 T HN 0.247 nan 8.240 nan 0.000 0.537 44 R N 2.317 122.825 120.500 0.014 0.000 2.543 44 R HA 0.280 4.620 4.340 -0.000 0.000 0.277 44 R C 1.401 177.707 176.300 0.010 0.000 1.074 44 R CA -0.473 55.633 56.100 0.010 0.000 1.076 44 R CB 0.006 30.309 30.300 0.005 0.000 0.993 44 R HN 0.608 nan 8.270 nan 0.000 0.459 45 V N 4.118 124.036 119.914 0.007 0.000 2.324 45 V HA -0.349 3.771 4.120 -0.000 0.000 0.250 45 V C 1.811 177.907 176.094 0.003 0.000 1.060 45 V CA 2.496 64.800 62.300 0.007 0.000 1.042 45 V CB -0.572 31.250 31.823 -0.002 0.000 0.650 45 V HN 0.835 nan 8.190 nan 0.000 0.450 46 K N 0.023 120.421 120.400 -0.003 0.000 2.520 46 K HA -0.152 4.168 4.320 -0.000 0.000 0.197 46 K C 0.920 177.521 176.600 0.001 0.000 1.043 46 K CA 1.881 58.166 56.287 -0.003 0.000 0.944 46 K CB -0.188 32.307 32.500 -0.007 0.000 0.770 46 K HN 0.418 nan 8.250 nan 0.000 0.480 47 D N 0.399 120.802 120.400 0.004 0.000 2.431 47 D HA 0.115 4.755 4.640 -0.000 0.000 0.213 47 D C -0.177 176.128 176.300 0.008 0.000 1.130 47 D CA -0.118 53.885 54.000 0.006 0.000 0.834 47 D CB 0.360 41.164 40.800 0.006 0.000 0.985 47 D HN 0.178 nan 8.370 nan 0.000 0.504 48 L N 1.725 122.954 121.223 0.010 0.000 2.410 48 L HA 0.085 4.425 4.340 -0.000 0.000 0.273 48 L C 0.695 177.572 176.870 0.012 0.000 1.144 48 L CA 0.336 55.184 54.840 0.014 0.000 0.863 48 L CB 0.724 42.794 42.059 0.019 0.000 1.140 48 L HN -0.221 nan 8.230 nan 0.000 0.463 49 T N 2.456 117.017 114.554 0.011 0.000 2.928 49 T HA -0.065 4.285 4.350 -0.000 0.000 0.305 49 T C 1.156 175.862 174.700 0.010 0.000 1.035 49 T CA -0.197 61.908 62.100 0.009 0.000 1.145 49 T CB 1.066 69.939 68.868 0.007 0.000 0.963 49 T HN 0.583 nan 8.240 nan 0.000 0.545 50 E N 2.728 122.932 120.200 0.008 0.000 2.187 50 E HA -0.191 4.159 4.350 -0.000 0.000 0.199 50 E C 2.076 178.682 176.600 0.010 0.000 1.004 50 E CA 1.841 58.246 56.400 0.009 0.000 0.813 50 E CB -0.434 29.270 29.700 0.006 0.000 0.736 50 E HN 0.726 nan 8.360 nan 0.000 0.468 51 A N 0.694 123.519 122.820 0.008 0.000 1.835 51 A HA -0.236 4.084 4.320 -0.000 0.000 0.215 51 A C 2.089 179.679 177.584 0.011 0.000 1.199 51 A CA 1.850 53.891 52.037 0.007 0.000 0.615 51 A CB -0.774 18.228 19.000 0.004 0.000 0.838 51 A HN 0.380 nan 8.150 nan 0.000 0.444 52 E N -0.262 119.946 120.200 0.012 0.000 2.065 52 E HA -0.190 4.160 4.350 -0.000 0.000 0.201 52 E C 1.876 178.492 176.600 0.026 0.000 1.016 52 E CA 1.613 58.024 56.400 0.018 0.000 0.818 52 E CB -0.515 29.196 29.700 0.019 0.000 0.749 52 E HN 0.358 nan 8.360 nan 0.000 0.453 53 V N 1.179 121.107 119.914 0.025 0.000 2.546 53 V HA -0.236 3.884 4.120 -0.000 0.000 0.254 53 V C 2.191 178.304 176.094 0.030 0.000 1.076 53 V CA 1.298 63.615 62.300 0.029 0.000 1.087 53 V CB -0.458 31.379 31.823 0.022 0.000 0.674 53 V HN 0.133 nan 8.190 nan 0.000 0.470 54 V N -0.310 119.619 119.914 0.024 0.000 2.331 54 V HA -0.142 3.978 4.120 -0.000 0.000 0.242 54 V C 2.513 178.625 176.094 0.029 0.000 1.034 54 V CA 1.720 64.034 62.300 0.022 0.000 1.027 54 V CB -0.671 31.161 31.823 0.014 0.000 0.667 54 V HN 0.412 nan 8.190 nan 0.000 0.457 55 R N -0.170 120.346 120.500 0.026 0.000 2.083 55 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 55 R C 2.354 178.694 176.300 0.066 0.000 1.137 55 R CA 1.626 57.744 56.100 0.029 0.000 0.951 55 R CB -0.573 29.732 30.300 0.009 0.000 0.851 55 R HN 0.382 nan 8.270 nan 0.000 0.434 56 L N 0.554 121.820 121.223 0.072 0.000 1.976 56 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 56 L C 2.875 179.805 176.870 0.101 0.000 1.071 56 L CA 1.462 56.369 54.840 0.111 0.000 0.746 56 L CB -0.315 41.800 42.059 0.093 0.000 0.890 56 L HN 0.200 nan 8.230 nan 0.000 0.432 57 R N -0.315 120.225 120.500 0.066 0.000 2.096 57 R HA -0.219 4.121 4.340 -0.000 0.000 0.240 57 R C 2.104 178.423 176.300 0.033 0.000 1.139 57 R CA 1.893 58.021 56.100 0.047 0.000 0.952 57 R CB -0.080 30.241 30.300 0.035 0.000 0.854 57 R HN 0.392 nan 8.270 nan 0.000 0.436 58 E N -0.406 119.818 120.200 0.040 0.000 2.106 58 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 58 E C 1.670 178.287 176.600 0.029 0.000 0.984 58 E CA 1.000 57.417 56.400 0.028 0.000 0.806 58 E CB -0.570 29.148 29.700 0.030 0.000 0.750 58 E HN 0.435 nan 8.360 nan 0.000 0.458 59 Y N 2.111 122.361 120.300 -0.083 0.000 2.084 59 Y HA -0.205 4.345 4.550 -0.000 0.000 0.279 59 Y C 2.364 178.130 175.900 -0.224 0.000 1.119 59 Y CA 1.111 59.115 58.100 -0.159 0.000 1.101 59 Y CB -0.779 37.586 38.460 -0.158 0.000 0.989 59 Y HN -0.213 nan 8.280 nan 0.000 0.484 60 V N 1.342 121.005 119.914 -0.419 0.000 2.250 60 V HA -0.419 3.701 4.120 -0.000 0.000 0.253 60 V C 2.326 178.275 176.094 -0.242 0.000 1.065 60 V CA 2.592 64.661 62.300 -0.386 0.000 1.039 60 V CB -0.845 30.988 31.823 0.016 0.000 0.647 60 V HN 0.515 nan 8.190 nan 0.000 0.446 61 E N -0.166 119.965 120.200 -0.115 0.000 2.077 61 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 61 E C 0.966 177.505 176.600 -0.102 0.000 0.989 61 E CA 0.981 57.348 56.400 -0.055 0.000 0.800 61 E CB -0.182 29.508 29.700 -0.017 0.000 0.746 61 E HN 0.668 nan 8.360 nan 0.000 0.452 62 N N -0.019 118.588 118.700 -0.155 0.000 2.801 62 N HA 0.072 4.812 4.740 -0.000 0.000 0.235 62 N C -0.252 175.082 175.510 -0.294 0.000 1.069 62 N CA 0.009 52.969 53.050 -0.148 0.000 0.946 62 N CB 1.019 39.460 38.487 -0.076 0.000 1.212 62 N HN -0.049 nan 8.380 nan 0.000 0.509 63 T N 0.184 114.515 114.554 -0.372 0.000 3.759 63 T HA 0.009 4.359 4.350 -0.000 0.000 0.277 63 T C -1.489 172.869 174.700 -0.571 0.000 0.924 63 T CA -0.102 61.620 62.100 -0.630 0.000 0.724 63 T CB -0.179 67.869 68.868 -1.367 0.000 1.145 63 T HN 0.350 nan 8.240 nan 0.000 0.873 64 W N 1.715 122.922 121.300 -0.154 0.000 3.032 64 W HA 0.696 5.356 4.660 -0.000 0.000 0.341 64 W C -0.538 175.941 176.519 -0.067 0.000 1.202 64 W CA -0.997 56.285 57.345 -0.104 0.000 1.132 64 W CB 1.393 30.780 29.460 -0.122 0.000 1.465 64 W HN 0.002 nan 8.180 nan 0.000 0.576 65 K N 1.391 121.922 120.400 0.219 0.000 2.240 65 K HA 0.585 4.905 4.320 -0.000 0.000 0.271 65 K C -0.791 175.875 176.600 0.110 0.000 1.018 65 K CA -0.099 56.259 56.287 0.119 0.000 0.874 65 K CB 0.628 33.177 32.500 0.082 0.000 1.098 65 K HN 0.246 nan 8.250 nan 0.000 0.458 66 L N 1.881 123.173 121.223 0.116 0.000 2.161 66 L HA 0.439 4.779 4.340 -0.000 0.000 0.248 66 L C 0.624 177.600 176.870 0.177 0.000 1.088 66 L CA -0.788 54.133 54.840 0.135 0.000 0.987 66 L CB 0.380 42.518 42.059 0.132 0.000 1.563 66 L HN 0.618 nan 8.230 nan 0.000 0.472 67 E N 0.533 120.871 120.200 0.230 0.000 3.663 67 E HA -0.334 4.016 4.350 -0.000 0.000 0.395 67 E C 1.434 178.076 176.600 0.071 0.000 1.614 67 E CA 1.701 58.194 56.400 0.156 0.000 1.871 67 E CB -1.387 28.359 29.700 0.077 0.000 1.668 67 E HN 0.917 nan 8.360 nan 0.000 0.410 68 G N 0.600 109.402 108.800 0.004 0.000 2.574 68 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.220 68 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.220 68 G C 1.427 176.337 174.900 0.017 0.000 1.173 68 G CA 1.696 46.785 45.100 -0.019 0.000 0.772 68 G HN 0.600 nan 8.290 nan 0.000 0.585 69 E N -0.301 119.923 120.200 0.040 0.000 2.147 69 E HA -0.162 4.188 4.350 -0.000 0.000 0.199 69 E C 2.384 179.023 176.600 0.065 0.000 1.005 69 E CA 0.910 57.338 56.400 0.045 0.000 0.810 69 E CB -0.185 29.544 29.700 0.050 0.000 0.736 69 E HN 0.502 nan 8.360 nan 0.000 0.460 70 L N -0.024 121.267 121.223 0.113 0.000 1.971 70 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 70 L C 2.693 179.661 176.870 0.163 0.000 1.083 70 L CA 1.276 56.213 54.840 0.162 0.000 0.753 70 L CB -0.319 41.914 42.059 0.291 0.000 0.893 70 L HN 0.111 nan 8.230 nan 0.000 0.436 71 R N -0.154 120.455 120.500 0.182 0.000 2.178 71 R HA -0.281 4.059 4.340 -0.000 0.000 0.257 71 R C 2.133 178.445 176.300 0.020 0.000 1.163 71 R CA 1.611 57.739 56.100 0.046 0.000 0.981 71 R CB -0.753 29.439 30.300 -0.180 0.000 0.878 71 R HN 0.508 nan 8.270 nan 0.000 0.454 72 A N 1.089 123.918 122.820 0.014 0.000 1.845 72 A HA -0.254 4.066 4.320 -0.000 0.000 0.215 72 A C 2.097 179.687 177.584 0.011 0.000 1.195 72 A CA 1.597 53.636 52.037 0.004 0.000 0.616 72 A CB -0.622 18.381 19.000 0.005 0.000 0.832 72 A HN 0.480 nan 8.150 nan 0.000 0.443 73 E N -0.193 120.022 120.200 0.025 0.000 2.026 73 E HA -0.199 4.151 4.350 -0.000 0.000 0.206 73 E C 1.901 178.507 176.600 0.011 0.000 1.028 73 E CA 2.193 58.605 56.400 0.019 0.000 0.845 73 E CB -0.400 29.318 29.700 0.029 0.000 0.772 73 E HN 0.237 nan 8.360 nan 0.000 0.462 74 V N 1.643 121.573 119.914 0.026 0.000 2.232 74 V HA -0.413 3.707 4.120 -0.000 0.000 0.251 74 V C 2.555 178.637 176.094 -0.020 0.000 1.048 74 V CA 2.632 64.939 62.300 0.012 0.000 1.029 74 V CB -1.369 30.483 31.823 0.049 0.000 0.658 74 V HN 0.625 nan 8.190 nan 0.000 0.464 75 A N -0.125 122.685 122.820 -0.017 0.000 1.954 75 A HA -0.314 4.006 4.320 -0.000 0.000 0.222 75 A C 2.384 179.936 177.584 -0.052 0.000 1.199 75 A CA 3.261 55.271 52.037 -0.044 0.000 0.657 75 A CB -1.104 17.877 19.000 -0.033 0.000 0.823 75 A HN 0.860 nan 8.150 nan 0.000 0.463 76 A N -0.215 122.586 122.820 -0.032 0.000 1.908 76 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 76 A C 1.979 179.540 177.584 -0.038 0.000 1.181 76 A CA 1.780 53.799 52.037 -0.029 0.000 0.627 76 A CB -0.630 18.361 19.000 -0.015 0.000 0.818 76 A HN 0.628 nan 8.150 nan 0.000 0.445 77 N N 0.358 119.034 118.700 -0.041 0.000 2.039 77 N HA -0.139 4.601 4.740 -0.000 0.000 0.193 77 N C 1.737 177.200 175.510 -0.080 0.000 1.044 77 N CA 1.813 54.836 53.050 -0.045 0.000 0.847 77 N CB -0.584 37.880 38.487 -0.037 0.000 1.030 77 N HN 0.563 nan 8.380 nan 0.000 0.422 78 I N 1.496 121.983 120.570 -0.138 0.000 2.236 78 I HA -0.291 3.879 4.170 -0.000 0.000 0.249 78 I C 2.471 178.487 176.117 -0.168 0.000 1.102 78 I CA 1.275 62.419 61.300 -0.260 0.000 1.365 78 I CB -0.268 37.503 38.000 -0.382 0.000 1.051 78 I HN 0.128 nan 8.210 nan 0.000 0.420 79 K N 1.133 121.470 120.400 -0.104 0.000 2.211 79 K HA -0.176 4.144 4.320 -0.000 0.000 0.203 79 K C 2.204 178.779 176.600 -0.041 0.000 1.050 79 K CA 0.978 57.227 56.287 -0.063 0.000 0.945 79 K CB -0.089 32.384 32.500 -0.045 0.000 0.732 79 K HN 0.300 nan 8.250 nan 0.000 0.451 80 R N 1.431 121.907 120.500 -0.039 0.000 2.109 80 R HA -0.128 4.212 4.340 -0.000 0.000 0.227 80 R C 2.457 178.750 176.300 -0.012 0.000 1.132 80 R CA 1.913 58.001 56.100 -0.021 0.000 0.907 80 R CB -0.693 29.596 30.300 -0.017 0.000 0.825 80 R HN 0.267 nan 8.270 nan 0.000 0.432 81 L N -0.791 120.426 121.223 -0.011 0.000 2.353 81 L HA -0.070 4.270 4.340 -0.000 0.000 0.220 81 L C 2.344 179.222 176.870 0.013 0.000 1.133 81 L CA 1.357 56.202 54.840 0.010 0.000 0.798 81 L CB -0.693 41.381 42.059 0.025 0.000 0.922 81 L HN 0.362 nan 8.230 nan 0.000 0.445 82 M N -0.038 119.559 119.600 -0.005 0.000 2.562 82 M HA -0.074 4.406 4.480 -0.000 0.000 0.257 82 M C 1.152 177.454 176.300 0.003 0.000 1.099 82 M CA 1.154 56.456 55.300 0.002 0.000 1.099 82 M CB 0.011 32.600 32.600 -0.018 0.000 1.427 82 M HN 0.281 nan 8.290 nan 0.000 0.489 83 D N 0.705 121.106 120.400 0.001 0.000 2.414 83 D HA 0.115 4.755 4.640 -0.000 0.000 0.237 83 D C 0.862 177.168 176.300 0.010 0.000 0.975 83 D CA 0.440 54.442 54.000 0.003 0.000 0.917 83 D CB -0.076 40.724 40.800 -0.001 0.000 1.061 83 D HN 0.471 nan 8.370 nan 0.000 0.480 84 I N -0.063 120.514 120.570 0.012 0.000 2.648 84 I HA 0.195 4.365 4.170 -0.000 0.000 0.284 84 I C 1.562 177.695 176.117 0.026 0.000 1.153 84 I CA -0.236 61.075 61.300 0.018 0.000 1.426 84 I CB 1.205 39.216 38.000 0.018 0.000 1.381 84 I HN -0.062 nan 8.210 nan 0.000 0.571 85 G N 5.674 114.491 108.800 0.029 0.000 2.657 85 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.224 85 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.224 85 G C 0.952 175.886 174.900 0.057 0.000 1.086 85 G CA 0.627 45.751 45.100 0.039 0.000 0.730 85 G HN 0.969 nan 8.290 nan 0.000 0.602 86 C N 0.601 119.936 119.300 0.058 0.000 1.353 86 C HA -0.202 4.258 4.460 -0.000 0.000 0.468 86 C C 1.899 176.949 174.990 0.102 0.000 1.448 86 C CA 0.100 59.166 59.018 0.080 0.000 1.697 86 C CB -1.276 26.499 27.740 0.059 0.000 3.088 86 C HN 0.555 nan 8.230 nan 0.000 0.567 87 Y N 5.041 125.351 120.300 0.018 0.000 2.070 87 Y HA -0.174 4.376 4.550 -0.000 0.000 0.280 87 Y C 2.515 178.425 175.900 0.017 0.000 1.148 87 Y CA 2.505 60.613 58.100 0.012 0.000 1.125 87 Y CB -0.619 37.844 38.460 0.005 0.000 0.975 87 Y HN 0.826 nan 8.280 nan 0.000 0.492 88 R N 0.200 120.625 120.500 -0.126 0.000 2.174 88 R HA -0.207 4.133 4.340 -0.000 0.000 0.253 88 R C 2.315 178.536 176.300 -0.132 0.000 1.165 88 R CA 1.681 57.656 56.100 -0.208 0.000 0.984 88 R CB -0.976 29.328 30.300 0.007 0.000 0.873 88 R HN 0.627 nan 8.270 nan 0.000 0.456 89 G N 0.949 109.731 108.800 -0.030 0.000 2.434 89 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.214 89 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.214 89 G C 1.516 176.409 174.900 -0.012 0.000 1.202 89 G CA 0.727 45.851 45.100 0.040 0.000 0.788 89 G HN 0.256 nan 8.290 nan 0.000 0.539 90 L N 0.253 121.433 121.223 -0.071 0.000 2.064 90 L HA -0.211 4.129 4.340 -0.000 0.000 0.216 90 L C 3.179 179.968 176.870 -0.135 0.000 1.077 90 L CA 1.325 56.119 54.840 -0.077 0.000 0.766 90 L CB -0.557 41.469 42.059 -0.055 0.000 0.890 90 L HN 0.100 nan 8.230 nan 0.000 0.435 91 R N -0.591 119.733 120.500 -0.292 0.000 2.103 91 R HA -0.158 4.182 4.340 -0.000 0.000 0.242 91 R C 2.184 178.346 176.300 -0.231 0.000 1.142 91 R CA 1.405 57.312 56.100 -0.322 0.000 0.960 91 R CB -1.227 28.780 30.300 -0.489 0.000 0.858 91 R HN 0.540 nan 8.270 nan 0.000 0.439 92 H N 0.688 119.688 119.070 -0.117 0.000 2.321 92 H HA -0.002 4.554 4.556 -0.000 0.000 0.300 92 H C 2.282 177.577 175.328 -0.055 0.000 1.087 92 H CA 1.471 57.475 56.048 -0.072 0.000 1.319 92 H CB 0.036 29.763 29.762 -0.059 0.000 1.379 92 H HN 0.182 nan 8.280 nan 0.000 0.501 93 R N 0.364 120.904 120.500 0.066 0.000 2.097 93 R HA -0.111 4.229 4.340 -0.000 0.000 0.236 93 R C 2.439 178.741 176.300 0.004 0.000 1.135 93 R CA 1.046 57.162 56.100 0.027 0.000 0.934 93 R CB -0.080 30.227 30.300 0.012 0.000 0.846 93 R HN 0.136 nan 8.270 nan 0.000 0.431 94 R N -0.378 120.111 120.500 -0.019 0.000 2.193 94 R HA -0.052 4.288 4.340 -0.000 0.000 0.229 94 R C 1.295 177.580 176.300 -0.026 0.000 1.110 94 R CA 1.148 57.234 56.100 -0.024 0.000 0.988 94 R CB -0.591 29.687 30.300 -0.036 0.000 0.871 94 R HN 0.638 nan 8.270 nan 0.000 0.458 95 G N 0.607 109.387 108.800 -0.034 0.000 2.147 95 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 95 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 95 G C -0.027 174.839 174.900 -0.055 0.000 1.005 95 G CA 0.101 45.182 45.100 -0.031 0.000 0.713 95 G HN 0.216 nan 8.290 nan 0.000 0.515 96 L N 1.265 122.436 121.223 -0.087 0.000 2.334 96 L HA 0.483 4.823 4.340 -0.000 0.000 0.275 96 L C -1.451 175.340 176.870 -0.131 0.000 1.036 96 L CA -2.551 52.238 54.840 -0.085 0.000 0.807 96 L CB 1.361 43.380 42.059 -0.067 0.000 1.231 96 L HN -0.085 nan 8.230 nan 0.000 0.438 97 P HA -0.101 nan 4.420 nan 0.000 0.263 97 P C 0.488 177.695 177.300 -0.155 0.000 1.168 97 P CA 0.185 63.219 63.100 -0.110 0.000 0.759 97 P CB 0.955 32.620 31.700 -0.058 0.000 0.782 98 V N 4.771 124.562 119.914 -0.204 0.000 2.374 98 V HA -0.060 4.060 4.120 -0.000 0.000 0.241 98 V C 1.735 177.772 176.094 -0.096 0.000 1.034 98 V CA 1.219 63.380 62.300 -0.233 0.000 1.037 98 V CB -0.871 30.755 31.823 -0.329 0.000 0.682 98 V HN 0.497 nan 8.190 nan 0.000 0.463 99 R N 1.967 122.432 120.500 -0.058 0.000 4.828 99 R HA 0.166 4.506 4.340 -0.000 0.000 0.167 99 R C 1.023 177.329 176.300 0.009 0.000 2.071 99 R CA 0.599 56.693 56.100 -0.011 0.000 1.630 99 R CB -1.269 29.025 30.300 -0.011 0.000 1.359 99 R HN 0.522 nan 8.270 nan 0.000 0.834 100 G N 2.036 110.858 108.800 0.037 0.000 2.144 100 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.251 100 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.251 100 G C -0.285 174.631 174.900 0.027 0.000 0.780 100 G CA 0.424 45.556 45.100 0.053 0.000 1.183 100 G HN 0.513 nan 8.290 nan 0.000 0.345 101 Q N -0.418 119.394 119.800 0.019 0.000 3.274 101 Q HA 0.703 5.043 4.340 -0.000 0.000 0.303 101 Q C 0.600 176.607 176.000 0.011 0.000 1.005 101 Q CA -1.056 54.752 55.803 0.009 0.000 0.831 101 Q CB 0.965 29.702 28.738 -0.002 0.000 1.538 101 Q HN 0.699 nan 8.270 nan 0.000 0.481 102 R N -0.507 119.996 120.500 0.005 0.000 2.349 102 R HA 0.497 4.837 4.340 -0.000 0.000 0.299 102 R C -0.208 176.094 176.300 0.003 0.000 1.027 102 R CA -0.216 55.887 56.100 0.005 0.000 0.958 102 R CB 0.626 30.927 30.300 0.003 0.000 1.047 102 R HN 0.696 nan 8.270 nan 0.000 0.468 103 T N -1.146 113.411 114.554 0.005 0.000 3.266 103 T HA 0.187 4.537 4.350 -0.000 0.000 0.278 103 T C 1.038 175.739 174.700 0.002 0.000 1.010 103 T CA -0.601 61.500 62.100 0.002 0.000 0.909 103 T CB 0.073 68.943 68.868 0.004 0.000 1.122 103 T HN 0.758 nan 8.240 nan 0.000 0.536 104 R N 1.401 121.903 120.500 0.002 0.000 2.206 104 R HA 0.197 4.537 4.340 -0.000 0.000 0.198 104 R C 0.237 176.537 176.300 0.000 0.000 0.986 104 R CA 1.075 57.176 56.100 0.002 0.000 1.029 104 R CB 0.402 30.703 30.300 0.002 0.000 0.966 104 R HN 0.547 nan 8.270 nan 0.000 0.487 105 T N -1.843 112.710 114.554 -0.001 0.000 2.843 105 T HA 0.419 4.769 4.350 -0.000 0.000 0.302 105 T C -0.882 173.816 174.700 -0.003 0.000 1.232 105 T CA -0.967 61.132 62.100 -0.002 0.000 1.009 105 T CB 1.493 70.360 68.868 -0.001 0.000 1.254 105 T HN 0.275 nan 8.240 nan 0.000 0.504 106 N N 0.405 119.103 118.700 -0.003 0.000 4.307 106 N HA -0.173 4.567 4.740 -0.000 0.000 0.264 106 N C 0.944 176.451 175.510 -0.006 0.000 0.892 106 N CA 1.697 54.744 53.050 -0.005 0.000 0.997 106 N CB -1.633 36.851 38.487 -0.005 0.000 0.808 106 N HN 2.362 nan 8.380 nan 0.000 0.600 107 A N -2.393 120.422 122.820 -0.008 0.000 3.031 107 A HA -0.253 4.067 4.320 -0.000 0.000 0.244 107 A C 1.447 179.025 177.584 -0.011 0.000 1.341 107 A CA 1.756 53.786 52.037 -0.011 0.000 0.943 107 A CB -1.184 17.809 19.000 -0.012 0.000 1.122 107 A HN 0.551 nan 8.150 nan 0.000 0.760 108 R N -0.439 120.056 120.500 -0.008 0.000 2.075 108 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 108 R C 2.114 178.410 176.300 -0.007 0.000 1.126 108 R CA 1.879 57.975 56.100 -0.007 0.000 0.963 108 R CB -1.470 28.828 30.300 -0.005 0.000 0.858 108 R HN 0.670 nan 8.270 nan 0.000 0.435 109 T N 0.931 115.481 114.554 -0.007 0.000 2.699 109 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 109 T C 1.906 176.602 174.700 -0.007 0.000 1.036 109 T CA 1.942 64.038 62.100 -0.006 0.000 1.147 109 T CB -0.123 68.741 68.868 -0.006 0.000 0.862 109 T HN 0.123 nan 8.240 nan 0.000 0.446 110 R N 0.532 121.024 120.500 -0.013 0.000 2.200 110 R HA 0.166 4.506 4.340 -0.000 0.000 0.208 110 R C 2.126 178.416 176.300 -0.015 0.000 1.033 110 R CA 0.916 57.006 56.100 -0.018 0.000 1.000 110 R CB 0.154 30.434 30.300 -0.034 0.000 0.906 110 R HN 0.203 nan 8.270 nan 0.000 0.462 111 K N -0.991 119.401 120.400 -0.013 0.000 2.334 111 K HA 0.248 4.568 4.320 -0.000 0.000 0.195 111 K C 0.615 177.212 176.600 -0.006 0.000 1.045 111 K CA 0.697 56.977 56.287 -0.010 0.000 1.004 111 K CB 0.848 33.343 32.500 -0.010 0.000 0.837 111 K HN 0.315 nan 8.250 nan 0.000 0.510 112 G N 1.754 110.551 108.800 -0.005 0.000 2.482 112 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.214 112 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.214 112 G C -2.887 172.011 174.900 -0.002 0.000 1.271 112 G CA -1.003 44.096 45.100 -0.003 0.000 0.944 112 G HN -0.007 nan 8.290 nan 0.000 0.568 113 P HA 0.511 nan 4.420 nan 0.000 0.279 113 P C -0.178 177.121 177.300 -0.002 0.000 1.252 113 P CA -0.541 62.558 63.100 -0.002 0.000 0.811 113 P CB 0.532 32.231 31.700 -0.001 0.000 1.035 114 R N 1.672 122.171 120.500 -0.002 0.000 2.484 114 R HA 0.048 4.388 4.340 -0.000 0.000 0.293 114 R C 0.131 176.430 176.300 -0.001 0.000 1.023 114 R CA 0.416 56.515 56.100 -0.002 0.000 1.037 114 R CB 0.066 30.366 30.300 -0.001 0.000 0.951 114 R HN 0.378 nan 8.270 nan 0.000 0.418 115 K N 2.428 122.827 120.400 -0.001 0.000 2.778 115 K HA 0.108 4.428 4.320 -0.000 0.000 0.238 115 K C -0.300 176.300 176.600 -0.001 0.000 1.233 115 K CA -0.204 56.082 56.287 -0.001 0.000 1.195 115 K CB 0.834 33.334 32.500 -0.001 0.000 1.743 115 K HN 0.471 nan 8.250 nan 0.000 0.418 116 T N 0.851 115.404 114.554 -0.001 0.000 2.897 116 T HA -0.039 4.311 4.350 -0.000 0.000 0.304 116 T C 0.597 175.297 174.700 -0.000 0.000 1.051 116 T CA 0.133 62.233 62.100 -0.000 0.000 1.132 116 T CB 0.426 69.293 68.868 -0.000 0.000 1.066 116 T HN 0.058 nan 8.240 nan 0.000 0.518 117 V N 0.908 120.822 119.914 -0.000 0.000 3.165 117 V HA 0.841 4.961 4.120 -0.000 0.000 0.307 117 V C 0.595 176.689 176.094 0.000 0.000 1.281 117 V CA -1.026 61.274 62.300 0.000 0.000 1.056 117 V CB 1.549 33.372 31.823 0.000 0.000 1.178 117 V HN 1.068 nan 8.190 nan 0.000 0.475 118 A N -0.788 122.032 122.820 0.000 0.000 2.250 118 A HA 0.925 5.245 4.320 -0.000 0.000 0.283 118 A C 0.329 177.913 177.584 0.000 0.000 1.206 118 A CA 0.408 52.445 52.037 0.000 0.000 0.840 118 A CB 0.391 19.391 19.000 0.000 0.000 1.220 118 A HN 1.712 nan 8.150 nan 0.000 0.505 119 G N -1.182 107.618 108.800 0.000 0.000 2.489 119 G HA2 0.481 4.441 3.960 -0.000 0.000 0.305 119 G HA3 0.481 4.441 3.960 -0.000 0.000 0.305 119 G C -1.408 173.492 174.900 0.000 0.000 1.311 119 G CA -0.411 44.689 45.100 0.000 0.000 0.813 119 G HN 0.721 nan 8.290 nan 0.000 0.480 120 K N 0.609 121.009 120.400 0.000 0.000 2.464 120 K HA 0.423 4.743 4.320 -0.000 0.000 0.252 120 K C 0.483 177.083 176.600 -0.000 0.000 1.000 120 K CA -0.619 55.668 56.287 0.000 0.000 0.951 120 K CB 1.036 33.536 32.500 0.000 0.000 1.183 120 K HN 0.291 nan 8.250 nan 0.000 0.445 121 K N 1.645 122.045 120.400 -0.000 0.000 1.965 121 K HA -0.097 4.223 4.320 -0.000 0.000 0.214 121 K C 0.339 176.939 176.600 -0.000 0.000 1.042 121 K CA 1.240 57.527 56.287 -0.000 0.000 0.950 121 K CB -0.177 32.323 32.500 -0.000 0.000 0.733 121 K HN 0.217 nan 8.250 nan 0.000 0.441 122 K N 1.276 121.676 120.400 -0.000 0.000 1.925 122 K HA 0.149 4.469 4.320 -0.000 0.000 0.216 122 K C -1.338 175.262 176.600 -0.000 0.000 1.159 122 K CA 0.439 56.725 56.287 -0.000 0.000 1.219 122 K CB -0.704 31.796 32.500 -0.000 0.000 1.143 122 K HN 0.340 nan 8.250 nan 0.000 0.258 123 A N 4.672 127.491 122.820 -0.000 0.000 1.922 123 A HA 0.248 4.568 4.320 -0.000 0.000 0.272 123 A C -2.561 175.023 177.584 -0.000 0.000 1.356 123 A CA -1.066 50.971 52.037 -0.000 0.000 1.041 123 A CB 0.104 19.104 19.000 -0.000 0.000 1.197 123 A HN 0.398 nan 8.150 nan 0.000 0.533 124 P HA -0.116 nan 4.420 nan 0.000 0.113 124 P C 0.876 178.176 177.300 -0.000 0.000 0.708 124 P CA 0.707 63.807 63.100 -0.000 0.000 1.193 124 P CB -0.185 31.515 31.700 -0.000 0.000 1.567 125 R N 0.788 121.288 120.500 -0.000 0.000 2.343 125 R HA 0.013 4.353 4.340 -0.000 0.000 0.202 125 R C 0.587 176.887 176.300 -0.000 0.000 1.023 125 R CA 0.479 56.578 56.100 -0.000 0.000 1.084 125 R CB -0.709 29.591 30.300 -0.000 0.000 0.956 125 R HN 0.269 nan 8.270 nan 0.000 0.478 126 K N 0.000 120.400 120.400 -0.001 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 126 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 126 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543