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 2hzv_1_F DATA FIRST_RESID 2 DATA SEQUENCE QRVTITLDDD LLETLDSLSQ RRGYNNRSEA IRDILRSALA QEATQQHGTQ DATA SEQUENCE GFAVLSYVYE HEKRDLASRI VSTQHHHHDL SVATLHVHIN HDDCLEIAVL DATA SEQUENCE KGDXGDVQHF ADDVIAQRGV RHGHLQCLPK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.994 176.000 -0.010 0.000 1.003 2 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 2 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 3 R N 0.219 120.713 120.500 -0.009 0.000 2.528 3 R HA 0.790 5.131 4.340 0.002 0.000 0.271 3 R C -1.075 175.219 176.300 -0.010 0.000 1.056 3 R CA -0.343 55.751 56.100 -0.010 0.000 1.117 3 R CB 1.463 31.758 30.300 -0.008 0.000 1.085 3 R HN 0.378 nan 8.270 nan 0.000 0.530 4 V N 0.964 120.871 119.914 -0.011 0.000 2.882 4 V HA 0.287 4.408 4.120 0.002 0.000 0.295 4 V C -1.212 174.875 176.094 -0.011 0.000 1.273 4 V CA -0.756 61.538 62.300 -0.010 0.000 0.949 4 V CB 2.655 34.471 31.823 -0.012 0.000 1.071 4 V HN 0.838 nan 8.190 nan 0.000 0.432 5 T N 6.210 120.758 114.554 -0.009 0.000 2.779 5 T HA 0.729 5.080 4.350 0.002 0.000 0.280 5 T C -0.272 174.423 174.700 -0.009 0.000 0.987 5 T CA -0.232 61.862 62.100 -0.009 0.000 0.966 5 T CB 1.026 69.890 68.868 -0.007 0.000 0.933 5 T HN 0.676 nan 8.240 nan 0.000 0.442 6 I N -0.140 120.425 120.570 -0.009 0.000 2.910 6 I HA 0.807 4.978 4.170 0.002 0.000 0.310 6 I C -0.704 175.409 176.117 -0.007 0.000 1.043 6 I CA -0.993 60.302 61.300 -0.009 0.000 1.053 6 I CB 2.409 40.403 38.000 -0.009 0.000 1.242 6 I HN 0.391 nan 8.210 nan 0.000 0.452 7 T N 5.069 119.619 114.554 -0.007 0.000 2.786 7 T HA 0.678 5.029 4.350 0.002 0.000 0.283 7 T C -0.330 174.367 174.700 -0.005 0.000 0.992 7 T CA -0.508 61.589 62.100 -0.006 0.000 0.954 7 T CB 1.182 70.046 68.868 -0.006 0.000 0.934 7 T HN 0.436 nan 8.240 nan 0.000 0.440 8 L N 1.799 123.020 121.223 -0.003 0.000 2.341 8 L HA 0.595 4.936 4.340 0.002 0.000 0.267 8 L C -0.018 176.852 176.870 -0.000 0.000 1.009 8 L CA -1.363 53.476 54.840 -0.002 0.000 0.819 8 L CB 1.614 43.674 42.059 0.001 0.000 1.323 8 L HN 0.495 nan 8.230 nan 0.000 0.425 9 D N 0.635 121.035 120.400 0.000 0.000 2.399 9 D HA -0.010 4.631 4.640 0.002 0.000 0.241 9 D C 0.554 176.857 176.300 0.005 0.000 1.133 9 D CA 0.189 54.191 54.000 0.002 0.000 0.890 9 D CB 1.169 41.971 40.800 0.003 0.000 1.201 9 D HN 0.559 nan 8.370 nan 0.000 0.432 10 D N 1.621 122.024 120.400 0.005 0.000 2.106 10 D HA -0.185 4.456 4.640 0.002 0.000 0.191 10 D C 1.264 177.570 176.300 0.010 0.000 0.997 10 D CA 1.400 55.405 54.000 0.007 0.000 0.834 10 D CB 0.098 40.901 40.800 0.006 0.000 0.956 10 D HN 0.478 nan 8.370 nan 0.000 0.448 11 D N 0.427 120.834 120.400 0.012 0.000 2.103 11 D HA -0.165 4.476 4.640 0.002 0.000 0.190 11 D C 2.277 178.588 176.300 0.019 0.000 0.997 11 D CA 0.531 54.540 54.000 0.016 0.000 0.833 11 D CB -0.532 40.278 40.800 0.018 0.000 0.961 11 D HN 0.158 nan 8.370 nan 0.000 0.447 12 L N 0.543 121.777 121.223 0.018 0.000 2.010 12 L HA -0.254 4.087 4.340 0.002 0.000 0.219 12 L C 2.603 179.485 176.870 0.020 0.000 1.077 12 L CA 1.246 56.099 54.840 0.021 0.000 0.773 12 L CB -0.325 41.743 42.059 0.015 0.000 0.892 12 L HN 0.083 nan 8.230 nan 0.000 0.436 13 L N 0.225 121.457 121.223 0.015 0.000 2.013 13 L HA -0.283 4.058 4.340 0.002 0.000 0.212 13 L C 2.432 179.312 176.870 0.018 0.000 1.073 13 L CA 1.947 56.796 54.840 0.014 0.000 0.753 13 L CB -0.627 41.438 42.059 0.010 0.000 0.890 13 L HN 0.323 nan 8.230 nan 0.000 0.432 14 E N -1.367 118.844 120.200 0.018 0.000 2.017 14 E HA -0.200 4.151 4.350 0.002 0.000 0.193 14 E C 1.927 178.542 176.600 0.024 0.000 0.997 14 E CA 1.804 58.215 56.400 0.019 0.000 0.804 14 E CB -0.432 29.278 29.700 0.017 0.000 0.757 14 E HN 0.531 nan 8.360 nan 0.000 0.448 15 T N 2.236 116.806 114.554 0.025 0.000 2.649 15 T HA -0.230 4.121 4.350 0.002 0.000 0.268 15 T C 1.898 176.619 174.700 0.035 0.000 1.036 15 T CA 1.523 63.641 62.100 0.029 0.000 1.157 15 T CB -0.377 68.511 68.868 0.033 0.000 0.861 15 T HN 0.042 nan 8.240 nan 0.000 0.445 16 L N 1.274 122.519 121.223 0.035 0.000 1.988 16 L HA -0.033 4.308 4.340 0.002 0.000 0.207 16 L C 2.055 178.955 176.870 0.050 0.000 1.071 16 L CA 1.921 56.786 54.840 0.042 0.000 0.744 16 L CB -0.829 41.250 42.059 0.032 0.000 0.893 16 L HN 0.037 nan 8.230 nan 0.000 0.433 17 D N -0.459 119.965 120.400 0.040 0.000 2.087 17 D HA -0.201 4.440 4.640 0.002 0.000 0.192 17 D C 2.403 178.734 176.300 0.053 0.000 0.993 17 D CA 1.955 55.982 54.000 0.045 0.000 0.828 17 D CB -0.345 40.474 40.800 0.031 0.000 0.968 17 D HN 0.575 nan 8.370 nan 0.000 0.448 18 S N 0.891 116.615 115.700 0.040 0.000 2.368 18 S HA -0.225 4.246 4.470 0.002 0.000 0.226 18 S C 2.263 176.886 174.600 0.039 0.000 1.044 18 S CA 1.247 59.468 58.200 0.034 0.000 1.062 18 S CB -0.987 62.227 63.200 0.025 0.000 0.931 18 S HN 0.380 nan 8.310 nan 0.000 0.440 19 L N 1.042 122.292 121.223 0.044 0.000 2.191 19 L HA -0.057 4.284 4.340 0.002 0.000 0.212 19 L C 2.224 179.137 176.870 0.071 0.000 1.103 19 L CA 1.511 56.378 54.840 0.045 0.000 0.769 19 L CB -0.402 41.686 42.059 0.048 0.000 0.908 19 L HN 0.337 nan 8.230 nan 0.000 0.438 20 S N -0.943 114.828 115.700 0.120 0.000 2.414 20 S HA -0.168 4.303 4.470 0.002 0.000 0.227 20 S C 1.742 176.443 174.600 0.168 0.000 1.022 20 S CA 0.980 59.329 58.200 0.248 0.000 0.958 20 S CB 0.012 63.367 63.200 0.258 0.000 0.797 20 S HN 0.556 nan 8.310 nan 0.000 0.493 21 Q N 0.986 120.841 119.800 0.092 0.000 2.083 21 Q HA 0.028 4.369 4.340 0.002 0.000 0.198 21 Q C 1.828 177.831 176.000 0.005 0.000 0.969 21 Q CA 0.913 56.748 55.803 0.054 0.000 0.838 21 Q CB 0.030 28.793 28.738 0.042 0.000 0.900 21 Q HN 0.333 nan 8.270 nan 0.000 0.436 22 R N -0.356 120.141 120.500 -0.004 0.000 2.285 22 R HA 0.000 4.341 4.340 0.002 0.000 0.213 22 R C 1.658 177.916 176.300 -0.069 0.000 1.068 22 R CA 0.772 56.856 56.100 -0.026 0.000 1.004 22 R CB 0.118 30.409 30.300 -0.015 0.000 0.873 22 R HN 0.132 nan 8.270 nan 0.000 0.467 23 R N -0.901 119.526 120.500 -0.121 0.000 2.334 23 R HA 0.146 4.486 4.340 0.002 0.000 0.216 23 R C 0.589 176.689 176.300 -0.333 0.000 0.905 23 R CA 0.569 56.518 56.100 -0.252 0.000 1.064 23 R CB 0.989 31.054 30.300 -0.392 0.000 1.046 23 R HN 0.341 nan 8.270 nan 0.000 0.508 24 G N 0.349 109.031 108.800 -0.196 0.000 2.141 24 G HA2 -0.290 3.671 3.960 0.002 0.000 0.231 24 G HA3 -0.290 3.671 3.960 0.002 0.000 0.231 24 G C -0.183 174.690 174.900 -0.046 0.000 0.984 24 G CA -0.452 44.572 45.100 -0.127 0.000 0.660 24 G HN 0.347 nan 8.290 nan 0.000 0.525 25 Y N 1.419 121.722 120.300 0.004 0.000 2.336 25 Y HA 0.288 4.839 4.550 0.001 0.000 0.335 25 Y C 1.726 177.629 175.900 0.004 0.000 1.046 25 Y CA -0.388 57.714 58.100 0.004 0.000 1.198 25 Y CB 0.812 39.275 38.460 0.005 0.000 1.182 25 Y HN 0.266 nan 8.280 nan 0.000 0.502 26 N N 1.713 120.520 118.700 0.177 0.000 2.388 26 N HA -0.067 4.674 4.740 0.002 0.000 0.176 26 N C -0.666 174.879 175.510 0.059 0.000 1.062 26 N CA 0.197 53.302 53.050 0.091 0.000 0.895 26 N CB 0.153 38.678 38.487 0.064 0.000 1.018 26 N HN 0.620 nan 8.380 nan 0.000 0.456 27 N N 0.305 119.030 118.700 0.042 0.000 2.295 27 N HA 0.223 4.964 4.740 0.002 0.000 0.293 27 N C 0.228 175.700 175.510 -0.063 0.000 1.040 27 N CA -0.590 52.455 53.050 -0.009 0.000 0.840 27 N CB 2.655 41.131 38.487 -0.019 0.000 1.468 27 N HN -0.167 nan 8.380 nan 0.000 0.478 28 R N 1.145 121.616 120.500 -0.049 0.000 2.097 28 R HA -0.116 4.225 4.340 0.002 0.000 0.236 28 R C 1.449 177.676 176.300 -0.122 0.000 1.135 28 R CA 2.195 58.251 56.100 -0.074 0.000 0.934 28 R CB -0.260 30.018 30.300 -0.036 0.000 0.846 28 R HN 0.676 nan 8.270 nan 0.000 0.431 29 S N 0.319 115.965 115.700 -0.089 0.000 2.413 29 S HA -0.251 4.220 4.470 0.002 0.000 0.237 29 S C 1.672 176.189 174.600 -0.137 0.000 1.044 29 S CA 1.769 59.915 58.200 -0.090 0.000 1.024 29 S CB -0.240 62.924 63.200 -0.059 0.000 0.829 29 S HN 0.454 nan 8.310 nan 0.000 0.475 30 E N 0.983 121.068 120.200 -0.192 0.000 2.014 30 E HA -0.046 4.305 4.350 0.002 0.000 0.190 30 E C 2.305 178.619 176.600 -0.478 0.000 0.980 30 E CA 0.745 56.983 56.400 -0.269 0.000 0.807 30 E CB -0.352 29.197 29.700 -0.253 0.000 0.770 30 E HN 0.386 nan 8.360 nan 0.000 0.451 31 A N 1.643 123.994 122.820 -0.781 0.000 1.882 31 A HA -0.295 4.026 4.320 0.002 0.000 0.220 31 A C 2.229 179.595 177.584 -0.362 0.000 1.253 31 A CA 2.369 53.830 52.037 -0.961 0.000 0.664 31 A CB -1.257 17.458 19.000 -0.476 0.000 0.838 31 A HN 0.431 nan 8.150 nan 0.000 0.460 32 I N -1.449 118.998 120.570 -0.204 0.000 2.208 32 I HA -0.294 3.877 4.170 0.002 0.000 0.245 32 I C 2.788 178.854 176.117 -0.085 0.000 1.097 32 I CA 1.819 63.060 61.300 -0.098 0.000 1.363 32 I CB -0.382 37.575 38.000 -0.070 0.000 1.051 32 I HN 0.354 nan 8.210 nan 0.000 0.413 33 R N 0.691 121.125 120.500 -0.111 0.000 2.091 33 R HA -0.213 4.128 4.340 0.002 0.000 0.238 33 R C 1.915 178.183 176.300 -0.054 0.000 1.136 33 R CA 2.036 58.091 56.100 -0.075 0.000 0.959 33 R CB -0.223 30.028 30.300 -0.083 0.000 0.856 33 R HN 0.332 nan 8.270 nan 0.000 0.437 34 D N 0.070 120.424 120.400 -0.077 0.000 2.144 34 D HA -0.139 4.502 4.640 0.002 0.000 0.199 34 D C 1.836 178.147 176.300 0.020 0.000 0.984 34 D CA 1.175 55.169 54.000 -0.009 0.000 0.834 34 D CB -0.078 40.744 40.800 0.038 0.000 0.955 34 D HN 0.314 nan 8.370 nan 0.000 0.465 35 I N 0.105 120.682 120.570 0.011 0.000 2.193 35 I HA -0.188 3.983 4.170 0.002 0.000 0.240 35 I C 2.380 178.508 176.117 0.018 0.000 1.084 35 I CA 0.487 61.804 61.300 0.029 0.000 1.365 35 I CB -0.317 37.702 38.000 0.032 0.000 1.064 35 I HN -0.041 nan 8.210 nan 0.000 0.410 36 L N 0.643 121.868 121.223 0.004 0.000 1.978 36 L HA -0.285 4.056 4.340 0.002 0.000 0.218 36 L C 2.842 179.717 176.870 0.007 0.000 1.075 36 L CA 1.779 56.621 54.840 0.003 0.000 0.767 36 L CB -0.654 41.401 42.059 -0.007 0.000 0.890 36 L HN 0.193 nan 8.230 nan 0.000 0.434 37 R N -0.270 120.232 120.500 0.004 0.000 2.094 37 R HA -0.215 4.126 4.340 0.002 0.000 0.239 37 R C 2.511 178.821 176.300 0.016 0.000 1.137 37 R CA 2.000 58.105 56.100 0.008 0.000 0.943 37 R CB -0.507 29.797 30.300 0.007 0.000 0.850 37 R HN 0.364 nan 8.270 nan 0.000 0.433 38 S N -0.484 115.230 115.700 0.022 0.000 2.502 38 S HA -0.208 4.263 4.470 0.002 0.000 0.219 38 S C 2.003 176.618 174.600 0.026 0.000 1.064 38 S CA 1.757 59.973 58.200 0.028 0.000 1.173 38 S CB -0.832 62.389 63.200 0.036 0.000 1.118 38 S HN 0.552 nan 8.310 nan 0.000 0.406 39 A N 1.264 124.102 122.820 0.029 0.000 1.985 39 A HA -0.163 4.158 4.320 0.002 0.000 0.223 39 A C 2.375 179.974 177.584 0.025 0.000 1.189 39 A CA 2.055 54.110 52.037 0.030 0.000 0.658 39 A CB -1.171 17.849 19.000 0.034 0.000 0.820 39 A HN 0.652 nan 8.150 nan 0.000 0.464 40 L N -1.448 119.787 121.223 0.020 0.000 2.131 40 L HA -0.214 4.127 4.340 0.002 0.000 0.210 40 L C 3.018 179.897 176.870 0.016 0.000 1.092 40 L CA 1.048 55.897 54.840 0.016 0.000 0.759 40 L CB -0.385 41.680 42.059 0.011 0.000 0.903 40 L HN 0.506 nan 8.230 nan 0.000 0.435 41 A N -0.611 122.219 122.820 0.017 0.000 1.840 41 A HA -0.096 4.225 4.320 0.002 0.000 0.214 41 A C 1.686 179.281 177.584 0.018 0.000 1.198 41 A CA 1.215 53.261 52.037 0.016 0.000 0.608 41 A CB -0.924 18.085 19.000 0.016 0.000 0.839 41 A HN 0.386 nan 8.150 nan 0.000 0.443 42 Q N 0.449 120.262 119.800 0.021 0.000 2.325 42 Q HA 0.504 4.845 4.340 0.002 0.000 0.256 42 Q C -0.159 175.856 176.000 0.026 0.000 1.142 42 Q CA 0.553 56.370 55.803 0.023 0.000 0.902 42 Q CB -0.550 28.204 28.738 0.026 0.000 1.350 42 Q HN 0.732 nan 8.270 nan 0.000 0.449 43 E N 0.299 120.512 120.200 0.022 0.000 2.456 43 E HA 0.845 5.196 4.350 0.002 0.000 0.276 43 E C -1.693 174.917 176.600 0.017 0.000 0.981 43 E CA -0.549 55.864 56.400 0.021 0.000 0.814 43 E CB 2.021 31.730 29.700 0.016 0.000 1.382 43 E HN 0.846 nan 8.360 nan 0.000 0.459 44 A N 0.918 123.745 122.820 0.012 0.000 2.455 44 A HA 0.658 4.979 4.320 0.002 0.000 0.300 44 A C -1.312 176.271 177.584 -0.001 0.000 1.040 44 A CA -0.495 51.545 52.037 0.005 0.000 0.697 44 A CB 2.097 21.099 19.000 0.003 0.000 1.265 44 A HN 0.385 nan 8.150 nan 0.000 0.407 45 T N 2.773 117.326 114.554 -0.001 0.000 2.937 45 T HA 0.399 4.750 4.350 0.002 0.000 0.297 45 T C -0.450 174.248 174.700 -0.002 0.000 0.991 45 T CA -0.497 61.602 62.100 -0.000 0.000 0.990 45 T CB 1.368 70.240 68.868 0.008 0.000 0.991 45 T HN 0.663 nan 8.240 nan 0.000 0.440 46 Q N 1.717 121.511 119.800 -0.011 0.000 2.407 46 Q HA 0.670 5.011 4.340 0.002 0.000 0.214 46 Q C 0.103 176.101 176.000 -0.004 0.000 1.043 46 Q CA -0.246 55.545 55.803 -0.020 0.000 0.983 46 Q CB 0.763 29.473 28.738 -0.046 0.000 1.211 46 Q HN 0.868 nan 8.270 nan 0.000 0.564 47 Q N 0.317 120.111 119.800 -0.011 0.000 2.345 47 Q HA 0.367 4.708 4.340 0.002 0.000 0.275 47 Q C -0.700 175.310 176.000 0.016 0.000 1.063 47 Q CA -0.700 55.124 55.803 0.035 0.000 0.819 47 Q CB 0.866 29.629 28.738 0.042 0.000 1.356 47 Q HN 0.651 nan 8.270 nan 0.000 0.418 48 H N -0.297 118.765 119.070 -0.014 0.000 2.871 48 H HA 0.385 4.942 4.556 0.002 0.000 0.377 48 H C 1.548 176.861 175.328 -0.025 0.000 1.307 48 H CA 2.138 58.172 56.048 -0.023 0.000 1.449 48 H CB 1.134 30.882 29.762 -0.024 0.000 1.452 48 H HN 1.371 nan 8.280 nan 0.000 0.619 49 G N 0.188 109.043 108.800 0.091 0.000 3.586 49 G HA2 -0.319 3.642 3.960 0.002 0.000 0.212 49 G HA3 -0.319 3.642 3.960 0.002 0.000 0.212 49 G C 0.475 175.370 174.900 -0.008 0.000 1.411 49 G CA 0.226 45.346 45.100 0.034 0.000 0.898 49 G HN 0.693 nan 8.290 nan 0.000 0.575 50 T N 1.391 115.932 114.554 -0.020 0.000 2.716 50 T HA 0.448 4.799 4.350 0.002 0.000 0.335 50 T C 0.216 174.877 174.700 -0.064 0.000 1.081 50 T CA 1.350 63.425 62.100 -0.042 0.000 1.073 50 T CB 1.292 70.134 68.868 -0.043 0.000 0.993 50 T HN 0.853 nan 8.240 nan 0.000 0.547 51 Q N -1.362 118.391 119.800 -0.080 0.000 2.575 51 Q HA 0.544 4.885 4.340 0.002 0.000 0.290 51 Q C -0.460 175.454 176.000 -0.144 0.000 0.963 51 Q CA -0.135 55.604 55.803 -0.107 0.000 0.783 51 Q CB 1.778 30.452 28.738 -0.106 0.000 1.467 51 Q HN 1.068 nan 8.270 nan 0.000 0.402 52 G N 0.080 108.761 108.800 -0.197 0.000 2.278 52 G HA2 0.130 4.091 3.960 0.002 0.000 0.265 52 G HA3 0.130 4.091 3.960 0.002 0.000 0.265 52 G C -1.909 172.841 174.900 -0.250 0.000 1.329 52 G CA -0.784 44.125 45.100 -0.319 0.000 1.017 52 G HN 0.307 nan 8.290 nan 0.000 0.472 53 F N 1.132 121.050 119.950 -0.054 0.000 2.408 53 F HA 0.887 5.413 4.527 -0.002 0.000 0.325 53 F C 0.982 176.748 175.800 -0.057 0.000 1.082 53 F CA -0.247 57.718 58.000 -0.059 0.000 1.032 53 F CB 1.802 40.775 39.000 -0.045 0.000 1.259 53 F HN 1.004 nan 8.300 nan 0.000 0.503 54 A N 0.351 123.275 122.820 0.173 0.000 2.566 54 A HA 0.817 5.138 4.320 0.002 0.000 0.292 54 A C -1.780 175.823 177.584 0.032 0.000 1.112 54 A CA -0.649 51.424 52.037 0.060 0.000 0.707 54 A CB 1.826 20.829 19.000 0.005 0.000 1.302 54 A HN 0.483 nan 8.150 nan 0.000 0.409 55 V N 1.866 121.800 119.914 0.032 0.000 2.465 55 V HA 0.241 4.362 4.120 0.002 0.000 0.263 55 V C -0.917 175.226 176.094 0.081 0.000 0.981 55 V CA -0.178 62.147 62.300 0.043 0.000 0.838 55 V CB 0.776 32.627 31.823 0.047 0.000 1.068 55 V HN 0.762 nan 8.190 nan 0.000 0.458 56 L N 4.981 126.269 121.223 0.107 0.000 2.361 56 L HA 0.636 4.977 4.340 0.002 0.000 0.278 56 L C 0.403 177.418 176.870 0.242 0.000 1.113 56 L CA 0.831 55.789 54.840 0.197 0.000 0.849 56 L CB 1.175 43.399 42.059 0.275 0.000 1.155 56 L HN 0.702 nan 8.230 nan 0.000 0.452 57 S N 4.715 120.579 115.700 0.273 0.000 2.619 57 S HA 0.773 5.244 4.470 0.002 0.000 0.280 57 S C -0.923 173.805 174.600 0.214 0.000 1.150 57 S CA -0.662 57.602 58.200 0.106 0.000 0.978 57 S CB 1.091 64.328 63.200 0.062 0.000 1.041 57 S HN 0.660 nan 8.310 nan 0.000 0.485 58 Y N -0.099 120.250 120.300 0.082 0.000 2.829 58 Y HA 0.904 5.455 4.550 0.002 0.000 0.322 58 Y C -1.316 174.668 175.900 0.139 0.000 1.357 58 Y CA -1.554 56.609 58.100 0.105 0.000 1.081 58 Y CB 0.557 39.050 38.460 0.055 0.000 1.339 58 Y HN 0.514 nan 8.280 nan 0.000 0.469 59 V N 0.919 121.054 119.914 0.368 0.000 2.962 59 V HA 0.688 4.809 4.120 0.002 0.000 0.313 59 V C -1.682 174.706 176.094 0.491 0.000 1.099 59 V CA -0.788 61.711 62.300 0.333 0.000 0.971 59 V CB 2.074 34.062 31.823 0.275 0.000 1.028 59 V HN 0.956 nan 8.190 nan 0.000 0.430 60 Y N -0.025 120.351 120.300 0.127 0.000 2.522 60 Y HA 0.521 5.072 4.550 0.001 0.000 0.326 60 Y C -0.952 174.996 175.900 0.079 0.000 1.198 60 Y CA -1.473 56.691 58.100 0.107 0.000 1.112 60 Y CB 0.592 39.146 38.460 0.157 0.000 1.342 60 Y HN 0.661 nan 8.280 nan 0.000 0.460 61 E N 2.942 123.091 120.200 -0.085 0.000 2.299 61 E HA 0.065 4.416 4.350 0.002 0.000 0.272 61 E C 0.103 176.535 176.600 -0.279 0.000 1.043 61 E CA 0.186 56.435 56.400 -0.252 0.000 0.895 61 E CB 0.435 30.039 29.700 -0.160 0.000 1.011 61 E HN 0.933 nan 8.360 nan 0.000 0.432 62 H N 2.022 120.901 119.070 -0.318 0.000 2.495 62 H HA 0.008 4.565 4.556 0.002 0.000 0.287 62 H C 1.016 176.325 175.328 -0.032 0.000 1.033 62 H CA 0.904 56.846 56.048 -0.177 0.000 1.307 62 H CB 0.135 29.785 29.762 -0.187 0.000 1.401 62 H HN 0.509 nan 8.280 nan 0.000 0.555 63 E N 0.059 120.103 120.200 -0.260 0.000 2.318 63 E HA 0.021 4.372 4.350 0.002 0.000 0.193 63 E C 0.359 176.935 176.600 -0.040 0.000 0.998 63 E CA -0.020 56.327 56.400 -0.089 0.000 0.859 63 E CB 0.328 29.918 29.700 -0.184 0.000 0.812 63 E HN 0.165 nan 8.360 nan 0.000 0.492 64 K N 0.863 121.231 120.400 -0.053 0.000 2.326 64 K HA 0.054 4.375 4.320 0.002 0.000 0.275 64 K C -0.046 176.576 176.600 0.036 0.000 1.018 64 K CA -0.062 56.220 56.287 -0.009 0.000 0.962 64 K CB 0.442 32.935 32.500 -0.012 0.000 0.953 64 K HN -0.094 nan 8.250 nan 0.000 0.475 65 R N 2.832 123.347 120.500 0.025 0.000 3.701 65 R HA -0.302 4.039 4.340 0.002 0.000 0.276 65 R C -0.711 175.615 176.300 0.044 0.000 1.150 65 R CA 1.153 57.270 56.100 0.028 0.000 0.763 65 R CB -1.978 28.338 30.300 0.026 0.000 1.147 65 R HN 1.010 nan 8.270 nan 0.000 0.489 66 D N -1.047 119.385 120.400 0.054 0.000 3.039 66 D HA -0.246 4.395 4.640 0.002 0.000 0.222 66 D C 1.443 177.807 176.300 0.107 0.000 1.179 66 D CA 1.342 55.384 54.000 0.069 0.000 0.880 66 D CB -0.942 39.883 40.800 0.041 0.000 1.115 66 D HN 0.384 nan 8.370 nan 0.000 0.416 67 L N 0.483 121.793 121.223 0.147 0.000 2.011 67 L HA -0.351 3.990 4.340 0.002 0.000 0.225 67 L C 2.855 179.885 176.870 0.267 0.000 1.084 67 L CA 2.430 57.392 54.840 0.204 0.000 0.791 67 L CB -0.631 41.654 42.059 0.376 0.000 0.898 67 L HN 0.276 nan 8.230 nan 0.000 0.440 68 A N 0.093 123.168 122.820 0.424 0.000 1.909 68 A HA -0.352 3.969 4.320 0.002 0.000 0.221 68 A C 2.398 180.115 177.584 0.222 0.000 1.223 68 A CA 3.195 55.480 52.037 0.413 0.000 0.658 68 A CB -1.009 18.168 19.000 0.295 0.000 0.831 68 A HN 0.639 nan 8.150 nan 0.000 0.462 69 S N -1.705 114.077 115.700 0.137 0.000 2.458 69 S HA 0.061 4.532 4.470 0.002 0.000 0.223 69 S C 1.973 176.602 174.600 0.049 0.000 1.019 69 S CA 0.598 58.842 58.200 0.074 0.000 0.937 69 S CB -0.208 63.017 63.200 0.040 0.000 0.788 69 S HN 0.565 nan 8.310 nan 0.000 0.511 70 R N 1.100 121.628 120.500 0.047 0.000 2.056 70 R HA 0.148 4.489 4.340 0.002 0.000 0.227 70 R C 2.247 178.544 176.300 -0.004 0.000 1.149 70 R CA 1.516 57.621 56.100 0.008 0.000 0.937 70 R CB -0.730 29.567 30.300 -0.004 0.000 0.835 70 R HN 0.383 nan 8.270 nan 0.000 0.430 71 I N 0.749 121.304 120.570 -0.024 0.000 2.141 71 I HA -0.419 3.752 4.170 0.002 0.000 0.243 71 I C 2.377 178.508 176.117 0.025 0.000 1.035 71 I CA 1.850 63.108 61.300 -0.070 0.000 1.302 71 I CB -0.467 37.462 38.000 -0.119 0.000 1.006 71 I HN 0.078 nan 8.210 nan 0.000 0.413 72 V N -0.356 119.616 119.914 0.097 0.000 2.287 72 V HA -0.333 3.788 4.120 0.002 0.000 0.248 72 V C 2.508 178.717 176.094 0.191 0.000 1.053 72 V CA 2.261 64.671 62.300 0.183 0.000 1.027 72 V CB -0.815 31.095 31.823 0.145 0.000 0.646 72 V HN 0.457 nan 8.190 nan 0.000 0.447 73 S N 0.305 116.050 115.700 0.074 0.000 2.359 73 S HA -0.285 4.186 4.470 0.002 0.000 0.222 73 S C 2.339 176.989 174.600 0.084 0.000 1.038 73 S CA 2.787 61.013 58.200 0.042 0.000 1.051 73 S CB -0.626 62.565 63.200 -0.015 0.000 0.944 73 S HN 0.890 nan 8.310 nan 0.000 0.433 74 T N 0.139 114.710 114.554 0.029 0.000 2.665 74 T HA -0.213 4.138 4.350 0.002 0.000 0.268 74 T C 1.846 176.591 174.700 0.075 0.000 1.035 74 T CA 1.742 63.843 62.100 0.001 0.000 1.151 74 T CB -0.921 67.877 68.868 -0.116 0.000 0.862 74 T HN 0.571 nan 8.240 nan 0.000 0.438 75 Q N 0.151 120.033 119.800 0.138 0.000 2.096 75 Q HA -0.170 4.171 4.340 0.002 0.000 0.204 75 Q C 2.376 178.565 176.000 0.315 0.000 0.982 75 Q CA 1.634 57.651 55.803 0.357 0.000 0.850 75 Q CB -0.403 28.547 28.738 0.353 0.000 0.901 75 Q HN 0.750 nan 8.270 nan 0.000 0.422 76 H N -1.094 118.087 119.070 0.185 0.000 2.561 76 H HA -0.069 4.488 4.556 0.002 0.000 0.278 76 H C 1.696 177.111 175.328 0.145 0.000 1.014 76 H CA 0.823 56.960 56.048 0.147 0.000 1.211 76 H CB 0.195 29.981 29.762 0.041 0.000 1.365 76 H HN 0.448 nan 8.280 nan 0.000 0.594 77 H N -0.471 118.643 119.070 0.073 0.000 2.431 77 H HA -0.033 4.524 4.556 0.002 0.000 0.295 77 H C 0.609 175.917 175.328 -0.033 0.000 1.038 77 H CA 0.365 56.366 56.048 -0.078 0.000 1.360 77 H CB 0.589 30.178 29.762 -0.289 0.000 1.433 77 H HN 0.329 nan 8.280 nan 0.000 0.536 78 H N 0.432 119.651 119.070 0.249 0.000 2.469 78 H HA 0.006 4.563 4.556 0.001 0.000 0.286 78 H C 1.180 176.613 175.328 0.175 0.000 1.106 78 H CA 0.026 56.175 56.048 0.169 0.000 1.055 78 H CB -0.302 29.649 29.762 0.314 0.000 1.618 78 H HN 0.622 nan 8.280 nan 0.000 0.559 79 H N 0.552 119.700 119.070 0.129 0.000 2.561 79 H HA -0.088 4.469 4.556 0.002 0.000 0.289 79 H C -0.403 174.924 175.328 -0.001 0.000 1.054 79 H CA 0.985 57.038 56.048 0.010 0.000 1.210 79 H CB -0.212 29.496 29.762 -0.090 0.000 1.353 79 H HN 0.306 nan 8.280 nan 0.000 0.601 80 D N 0.118 120.396 120.400 -0.204 0.000 2.392 80 D HA 0.117 4.758 4.640 0.002 0.000 0.206 80 D C 1.912 178.124 176.300 -0.148 0.000 1.046 80 D CA 0.145 53.986 54.000 -0.264 0.000 0.865 80 D CB 0.345 41.036 40.800 -0.181 0.000 0.969 80 D HN 0.362 nan 8.370 nan 0.000 0.509 81 L N -0.206 120.941 121.223 -0.126 0.000 2.585 81 L HA 0.206 4.547 4.340 0.002 0.000 0.226 81 L C 0.850 177.582 176.870 -0.231 0.000 1.113 81 L CA 0.016 54.738 54.840 -0.196 0.000 0.876 81 L CB 0.185 42.052 42.059 -0.321 0.000 1.072 81 L HN -0.091 nan 8.230 nan 0.000 0.468 82 S N -0.265 115.335 115.700 -0.167 0.000 2.438 82 S HA 0.358 4.829 4.470 0.002 0.000 0.293 82 S C 0.846 175.391 174.600 -0.091 0.000 1.141 82 S CA -0.666 57.460 58.200 -0.123 0.000 1.080 82 S CB 1.827 65.012 63.200 -0.025 0.000 0.978 82 S HN -0.005 nan 8.310 nan 0.000 0.479 83 V N 4.401 124.257 119.914 -0.096 0.000 2.326 83 V HA 0.488 4.609 4.120 0.002 0.000 0.238 83 V C 1.055 177.109 176.094 -0.067 0.000 1.038 83 V CA 1.201 63.442 62.300 -0.097 0.000 1.032 83 V CB -0.902 30.818 31.823 -0.171 0.000 0.675 83 V HN 1.018 nan 8.190 nan 0.000 0.467 84 A N -1.251 121.533 122.820 -0.060 0.000 2.608 84 A HA 0.680 5.001 4.320 0.002 0.000 0.292 84 A C -0.790 176.793 177.584 -0.003 0.000 1.066 84 A CA -0.289 51.734 52.037 -0.024 0.000 0.676 84 A CB 1.483 20.461 19.000 -0.036 0.000 1.277 84 A HN 0.105 nan 8.150 nan 0.000 0.413 85 T N 1.040 115.614 114.554 0.032 0.000 2.881 85 T HA 0.568 4.919 4.350 0.002 0.000 0.290 85 T C -1.253 173.476 174.700 0.047 0.000 1.000 85 T CA -0.252 61.879 62.100 0.052 0.000 0.978 85 T CB 1.268 70.203 68.868 0.112 0.000 0.997 85 T HN 0.759 nan 8.240 nan 0.000 0.443 86 L N 3.605 124.839 121.223 0.019 0.000 2.287 86 L HA 0.539 4.880 4.340 0.002 0.000 0.287 86 L C -0.430 176.455 176.870 0.024 0.000 1.022 86 L CA -0.320 54.529 54.840 0.014 0.000 0.814 86 L CB 0.719 42.767 42.059 -0.019 0.000 1.217 86 L HN 0.751 nan 8.230 nan 0.000 0.420 87 H N 3.023 122.052 119.070 -0.069 0.000 2.533 87 H HA 0.814 5.370 4.556 0.001 0.000 0.343 87 H C -1.432 173.765 175.328 -0.218 0.000 1.160 87 H CA -0.832 55.153 56.048 -0.104 0.000 1.218 87 H CB 1.766 31.492 29.762 -0.059 0.000 1.566 87 H HN 0.400 nan 8.280 nan 0.000 0.522 88 V N 4.828 124.752 119.914 0.016 0.000 2.577 88 V HA 0.081 4.202 4.120 0.002 0.000 0.294 88 V C -1.063 175.027 176.094 -0.007 0.000 1.052 88 V CA -0.861 61.392 62.300 -0.078 0.000 0.891 88 V CB 1.236 33.023 31.823 -0.059 0.000 1.017 88 V HN 0.847 nan 8.190 nan 0.000 0.436 89 H N 5.987 125.177 119.070 0.200 0.000 3.015 89 H HA 0.296 4.853 4.556 0.002 0.000 0.268 89 H C 1.172 176.547 175.328 0.078 0.000 1.113 89 H CA -0.087 56.044 56.048 0.138 0.000 1.479 89 H CB 0.913 30.721 29.762 0.077 0.000 1.493 89 H HN 0.765 nan 8.280 nan 0.000 0.486 90 I N 0.350 121.020 120.570 0.166 0.000 3.030 90 I HA 0.051 4.222 4.170 0.002 0.000 0.270 90 I C -0.059 176.117 176.117 0.099 0.000 1.211 90 I CA 0.095 61.454 61.300 0.098 0.000 1.479 90 I CB 0.132 38.170 38.000 0.063 0.000 1.105 90 I HN 0.403 nan 8.210 nan 0.000 0.447 91 N N -1.605 117.168 118.700 0.120 0.000 3.355 91 N HA 0.019 4.760 4.740 0.002 0.000 0.238 91 N C 0.365 175.957 175.510 0.138 0.000 1.466 91 N CA -0.553 52.566 53.050 0.115 0.000 0.882 91 N CB 0.503 39.042 38.487 0.086 0.000 1.406 91 N HN -0.024 nan 8.380 nan 0.000 0.500 92 H N -0.761 118.342 119.070 0.055 0.000 2.357 92 H HA -0.107 4.450 4.556 0.002 0.000 0.296 92 H C 0.296 175.692 175.328 0.112 0.000 1.108 92 H CA 2.674 58.763 56.048 0.068 0.000 1.273 92 H CB 0.107 29.889 29.762 0.034 0.000 1.367 92 H HN 0.589 nan 8.280 nan 0.000 0.498 93 D N -0.406 119.962 120.400 -0.053 0.000 2.259 93 D HA -0.011 4.630 4.640 0.002 0.000 0.216 93 D C -0.028 176.126 176.300 -0.244 0.000 0.961 93 D CA 0.451 54.300 54.000 -0.251 0.000 0.878 93 D CB 0.125 40.840 40.800 -0.143 0.000 1.009 93 D HN 0.415 nan 8.370 nan 0.000 0.490 94 D N 0.275 120.635 120.400 -0.067 0.000 2.229 94 D HA 0.286 4.927 4.640 0.002 0.000 0.249 94 D C -0.221 176.089 176.300 0.017 0.000 1.027 94 D CA -0.175 53.794 54.000 -0.052 0.000 0.923 94 D CB 2.244 43.042 40.800 -0.003 0.000 1.174 94 D HN -0.005 nan 8.370 nan 0.000 0.443 95 C N 1.068 120.314 119.300 -0.090 0.000 2.634 95 C HA 0.502 4.963 4.460 0.002 0.000 0.313 95 C C -0.592 174.352 174.990 -0.076 0.000 1.198 95 C CA -0.757 58.218 59.018 -0.070 0.000 1.605 95 C CB 1.358 28.954 27.740 -0.241 0.000 2.196 95 C HN 0.519 nan 8.230 nan 0.000 0.486 96 L N 3.102 124.229 121.223 -0.161 0.000 2.324 96 L HA 0.554 4.895 4.340 0.002 0.000 0.274 96 L C -0.171 176.499 176.870 -0.333 0.000 1.012 96 L CA 0.501 55.245 54.840 -0.160 0.000 0.859 96 L CB 0.200 42.204 42.059 -0.091 0.000 1.224 96 L HN 0.702 nan 8.230 nan 0.000 0.429 97 E N 4.606 124.518 120.200 -0.480 0.000 2.227 97 E HA 0.598 4.949 4.350 0.002 0.000 0.268 97 E C -1.042 175.229 176.600 -0.550 0.000 0.990 97 E CA -0.757 55.309 56.400 -0.555 0.000 0.856 97 E CB 2.298 31.635 29.700 -0.605 0.000 1.159 97 E HN 0.571 nan 8.360 nan 0.000 0.401 98 I N 1.684 122.081 120.570 -0.288 0.000 2.531 98 I HA 0.300 4.471 4.170 0.002 0.000 0.283 98 I C -0.894 175.198 176.117 -0.041 0.000 1.083 98 I CA -0.505 60.707 61.300 -0.147 0.000 1.071 98 I CB 1.745 39.691 38.000 -0.090 0.000 1.210 98 I HN 0.414 nan 8.210 nan 0.000 0.450 99 A N 6.099 128.949 122.820 0.049 0.000 2.305 99 A HA 0.789 5.110 4.320 0.002 0.000 0.322 99 A C -0.536 177.068 177.584 0.034 0.000 1.187 99 A CA -0.477 51.617 52.037 0.096 0.000 0.825 99 A CB 1.267 20.415 19.000 0.246 0.000 1.164 99 A HN 0.414 nan 8.150 nan 0.000 0.498 100 V N 4.563 124.461 119.914 -0.027 0.000 2.328 100 V HA 0.295 4.416 4.120 0.002 0.000 0.278 100 V C -0.063 175.960 176.094 -0.120 0.000 1.021 100 V CA -0.062 62.182 62.300 -0.093 0.000 0.838 100 V CB 0.520 32.246 31.823 -0.162 0.000 0.999 100 V HN 0.747 nan 8.190 nan 0.000 0.447 101 L N 4.612 125.774 121.223 -0.102 0.000 2.375 101 L HA 0.714 5.055 4.340 0.002 0.000 0.268 101 L C -0.096 176.789 176.870 0.025 0.000 1.058 101 L CA -0.674 54.087 54.840 -0.131 0.000 0.803 101 L CB 1.518 43.445 42.059 -0.219 0.000 1.212 101 L HN 0.536 nan 8.230 nan 0.000 0.451 102 K N 0.996 121.419 120.400 0.038 0.000 2.553 102 K HA 0.699 5.020 4.320 0.002 0.000 0.250 102 K C -0.774 175.839 176.600 0.021 0.000 0.953 102 K CA -0.122 56.304 56.287 0.231 0.000 0.800 102 K CB 2.182 34.937 32.500 0.424 0.000 1.243 102 K HN 0.842 nan 8.250 nan 0.000 0.435 103 G N 2.326 111.105 108.800 -0.034 0.000 2.325 103 G HA2 -0.062 3.899 3.960 0.002 0.000 0.285 103 G HA3 -0.062 3.899 3.960 0.002 0.000 0.285 103 G C -1.287 173.551 174.900 -0.103 0.000 1.303 103 G CA -0.552 44.498 45.100 -0.083 0.000 0.970 103 G HN 0.671 nan 8.290 nan 0.000 0.490 107 D N 1.449 121.637 120.400 -0.353 0.000 2.097 107 D HA -0.090 4.551 4.640 0.002 0.000 0.195 107 D C 2.771 179.000 176.300 -0.119 0.000 0.989 107 D CA 1.535 55.419 54.000 -0.193 0.000 0.827 107 D CB -0.480 40.213 40.800 -0.179 0.000 0.966 107 D HN 0.197 nan 8.370 nan 0.000 0.456 108 V N 1.382 121.202 119.914 -0.156 0.000 2.222 108 V HA -0.350 3.771 4.120 0.002 0.000 0.252 108 V C 2.697 178.776 176.094 -0.024 0.000 1.060 108 V CA 2.328 64.545 62.300 -0.138 0.000 1.027 108 V CB -0.770 30.975 31.823 -0.130 0.000 0.644 108 V HN 0.161 nan 8.190 nan 0.000 0.448 109 Q N -0.536 119.237 119.800 -0.044 0.000 2.096 109 Q HA -0.272 4.069 4.340 0.002 0.000 0.208 109 Q C 2.187 178.205 176.000 0.030 0.000 0.993 109 Q CA 2.459 58.253 55.803 -0.016 0.000 0.862 109 Q CB -0.679 28.031 28.738 -0.046 0.000 0.915 109 Q HN 0.815 nan 8.270 nan 0.000 0.416 110 H N -0.876 118.169 119.070 -0.041 0.000 2.253 110 H HA -0.182 4.375 4.556 0.001 0.000 0.296 110 H C 1.867 177.222 175.328 0.045 0.000 1.067 110 H CA 2.017 58.060 56.048 -0.009 0.000 1.245 110 H CB -0.799 28.944 29.762 -0.031 0.000 1.364 110 H HN 0.429 nan 8.280 nan 0.000 0.494 111 F N 1.585 121.519 119.950 -0.026 0.000 2.063 111 F HA -0.348 4.181 4.527 0.003 0.000 0.297 111 F C 2.729 178.487 175.800 -0.071 0.000 1.099 111 F CA 2.489 60.454 58.000 -0.057 0.000 1.220 111 F CB -1.089 37.829 39.000 -0.136 0.000 0.972 111 F HN 0.272 nan 8.300 nan 0.000 0.487 112 A N -0.164 122.900 122.820 0.408 0.000 1.958 112 A HA -0.274 4.047 4.320 0.002 0.000 0.221 112 A C 1.927 179.486 177.584 -0.043 0.000 1.178 112 A CA 2.284 54.440 52.037 0.199 0.000 0.642 112 A CB -1.125 17.947 19.000 0.120 0.000 0.816 112 A HN 0.570 nan 8.150 nan 0.000 0.453 113 D N -0.120 120.223 120.400 -0.096 0.000 2.149 113 D HA -0.050 4.591 4.640 0.002 0.000 0.201 113 D C 0.787 176.960 176.300 -0.211 0.000 0.972 113 D CA 0.931 54.836 54.000 -0.159 0.000 0.835 113 D CB -0.452 40.236 40.800 -0.188 0.000 0.966 113 D HN 0.314 nan 8.370 nan 0.000 0.476 114 D N -0.323 119.926 120.400 -0.253 0.000 2.400 114 D HA -0.041 4.600 4.640 0.002 0.000 0.242 114 D C 1.269 177.384 176.300 -0.309 0.000 1.077 114 D CA 0.220 54.073 54.000 -0.246 0.000 0.943 114 D CB 0.535 41.218 40.800 -0.195 0.000 0.882 114 D HN 0.103 nan 8.370 nan 0.000 0.529 115 V N -0.782 118.931 119.914 -0.334 0.000 3.141 115 V HA 0.066 4.187 4.120 0.002 0.000 0.225 115 V C 2.073 177.936 176.094 -0.385 0.000 1.352 115 V CA -0.130 61.907 62.300 -0.438 0.000 1.316 115 V CB 0.304 31.764 31.823 -0.604 0.000 1.126 115 V HN 0.047 nan 8.190 nan 0.000 0.493 116 I N 1.394 121.793 120.570 -0.284 0.000 2.394 116 I HA -0.158 4.013 4.170 0.002 0.000 0.251 116 I C 2.618 178.655 176.117 -0.132 0.000 1.136 116 I CA 1.569 62.757 61.300 -0.186 0.000 1.425 116 I CB -0.465 37.476 38.000 -0.098 0.000 1.079 116 I HN 0.331 nan 8.210 nan 0.000 0.425 117 A N -0.041 122.701 122.820 -0.131 0.000 1.933 117 A HA -0.123 4.198 4.320 0.002 0.000 0.218 117 A C 1.313 178.845 177.584 -0.087 0.000 1.175 117 A CA 0.707 52.686 52.037 -0.096 0.000 0.628 117 A CB -0.419 18.523 19.000 -0.096 0.000 0.814 117 A HN 0.372 nan 8.150 nan 0.000 0.444 118 Q N 0.367 120.100 119.800 -0.110 0.000 2.485 118 Q HA -0.097 4.244 4.340 0.002 0.000 0.348 118 Q C 0.323 176.291 176.000 -0.053 0.000 1.097 118 Q CA 0.430 56.181 55.803 -0.086 0.000 1.079 118 Q CB 0.171 28.841 28.738 -0.114 0.000 1.108 118 Q HN 0.569 nan 8.270 nan 0.000 0.400 119 R N 0.880 121.359 120.500 -0.034 0.000 2.449 119 R HA 0.186 4.527 4.340 0.002 0.000 0.296 119 R C 0.741 177.039 176.300 -0.002 0.000 1.047 119 R CA 1.161 57.249 56.100 -0.021 0.000 1.018 119 R CB -0.012 30.278 30.300 -0.016 0.000 0.962 119 R HN 0.871 nan 8.270 nan 0.000 0.428 120 G N 2.394 111.197 108.800 0.004 0.000 2.154 120 G HA2 -0.199 3.762 3.960 0.002 0.000 0.186 120 G HA3 -0.199 3.762 3.960 0.002 0.000 0.186 120 G C -0.547 174.408 174.900 0.092 0.000 1.000 120 G CA -0.113 45.010 45.100 0.039 0.000 0.664 120 G HN 0.527 nan 8.290 nan 0.000 0.513 121 V N 1.780 121.722 119.914 0.046 0.000 2.327 121 V HA 0.480 4.601 4.120 0.002 0.000 0.272 121 V C 0.639 176.744 176.094 0.018 0.000 1.019 121 V CA -0.862 61.484 62.300 0.076 0.000 0.814 121 V CB 0.794 32.587 31.823 -0.049 0.000 1.040 121 V HN 0.433 nan 8.190 nan 0.000 0.440 122 R N 2.071 122.566 120.500 -0.008 0.000 2.546 122 R HA 0.519 4.860 4.340 0.002 0.000 0.266 122 R C 0.775 176.995 176.300 -0.133 0.000 1.086 122 R CA -0.714 55.252 56.100 -0.222 0.000 1.160 122 R CB 0.152 30.154 30.300 -0.497 0.000 1.138 122 R HN 0.726 nan 8.270 nan 0.000 0.567 123 H N -1.934 117.192 119.070 0.093 0.000 2.781 123 H HA -0.168 4.389 4.556 0.002 0.000 0.301 123 H C 0.483 175.899 175.328 0.146 0.000 1.124 123 H CA 0.686 56.793 56.048 0.099 0.000 1.154 123 H CB -2.144 27.666 29.762 0.080 0.000 1.355 123 H HN 0.861 nan 8.280 nan 0.000 0.385 124 G N -0.008 108.915 108.800 0.204 0.000 2.391 124 G HA2 0.203 4.164 3.960 0.002 0.000 0.234 124 G HA3 0.203 4.164 3.960 0.002 0.000 0.234 124 G C -0.279 174.772 174.900 0.252 0.000 1.284 124 G CA 0.576 45.806 45.100 0.218 0.000 0.873 124 G HN 0.678 nan 8.290 nan 0.000 0.549 125 H N 0.803 119.958 119.070 0.141 0.000 3.099 125 H HA 0.435 4.992 4.556 0.001 0.000 0.342 125 H C -1.652 173.735 175.328 0.098 0.000 1.054 125 H CA -0.901 55.208 56.048 0.101 0.000 1.328 125 H CB 1.394 31.210 29.762 0.090 0.000 1.876 125 H HN 0.552 nan 8.280 nan 0.000 0.495 126 L N 3.910 124.830 121.223 -0.505 0.000 2.322 126 L HA 0.576 4.917 4.340 0.002 0.000 0.281 126 L C -0.977 175.596 176.870 -0.494 0.000 1.014 126 L CA -0.380 54.264 54.840 -0.326 0.000 0.815 126 L CB 1.625 43.595 42.059 -0.148 0.000 1.247 126 L HN 0.787 nan 8.230 nan 0.000 0.421 127 Q N 3.601 123.286 119.800 -0.192 0.000 2.321 127 Q HA 0.549 4.890 4.340 0.002 0.000 0.270 127 Q C -1.554 174.439 176.000 -0.010 0.000 1.032 127 Q CA -0.231 55.538 55.803 -0.057 0.000 0.784 127 Q CB 1.551 30.363 28.738 0.123 0.000 1.264 127 Q HN 0.835 nan 8.270 nan 0.000 0.448 128 C N 4.118 123.412 119.300 -0.010 0.000 2.366 128 C HA 0.668 5.129 4.460 0.002 0.000 0.345 128 C C -0.356 174.646 174.990 0.021 0.000 1.209 128 C CA -0.778 58.241 59.018 0.002 0.000 2.050 128 C CB 0.077 27.805 27.740 -0.020 0.000 2.359 128 C HN 0.801 nan 8.230 nan 0.000 0.527 129 L N 3.781 125.023 121.223 0.032 0.000 2.470 129 L HA 0.291 4.632 4.340 0.002 0.000 0.256 129 L C -2.143 174.726 176.870 -0.001 0.000 1.357 129 L CA -1.038 53.823 54.840 0.035 0.000 0.902 129 L CB 0.563 42.670 42.059 0.080 0.000 1.121 129 L HN 0.499 nan 8.230 nan 0.000 0.507 130 P HA 0.227 nan 4.420 nan 0.000 0.274 130 P C -0.110 177.138 177.300 -0.086 0.000 1.264 130 P CA -0.083 62.975 63.100 -0.069 0.000 0.795 130 P CB 0.900 32.568 31.700 -0.053 0.000 1.064 131 K N 0.000 120.335 120.400 -0.109 0.000 2.780 131 K HA 0.000 4.321 4.320 0.002 0.000 0.191 131 K CA 0.000 56.223 56.287 -0.107 0.000 0.838 131 K CB 0.000 32.417 32.500 -0.138 0.000 1.064 131 K HN 0.000 nan 8.250 nan 0.000 0.543