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 2nt3_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKKILIVESD TALSATLRSA LEGRGFTVDE TTDGKGSVEQ IRRDRPDLVV DATA SEQUENCE LAVDLSAGQN GYLICGKLKK DDDLKNVPIV IIGNPDGFAQ HRKLKAHADE DATA SEQUENCE AVAKPVDADQ LVERAGALIG FP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.617 174.600 0.028 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.210 63.200 0.016 0.000 0.593 3 K N 2.140 122.571 120.400 0.052 0.000 2.483 3 K HA 0.405 4.724 4.320 -0.002 0.000 0.256 3 K C -0.986 175.742 176.600 0.214 0.000 0.961 3 K CA -0.494 55.877 56.287 0.140 0.000 0.873 3 K CB 1.677 34.286 32.500 0.181 0.000 1.107 3 K HN 0.699 nan 8.250 nan 0.000 0.432 4 K N 4.264 124.744 120.400 0.133 0.000 2.206 4 K HA 0.481 4.799 4.320 -0.002 0.000 0.264 4 K C -0.685 175.947 176.600 0.052 0.000 0.967 4 K CA -0.495 55.847 56.287 0.092 0.000 0.844 4 K CB 0.822 33.351 32.500 0.049 0.000 1.099 4 K HN 0.497 nan 8.250 nan 0.000 0.441 5 I N 4.790 125.376 120.570 0.027 0.000 2.509 5 I HA 0.286 4.455 4.170 -0.002 0.000 0.293 5 I C -1.017 175.083 176.117 -0.029 0.000 1.020 5 I CA -1.314 59.961 61.300 -0.041 0.000 1.088 5 I CB 1.795 39.720 38.000 -0.126 0.000 1.267 5 I HN 0.483 nan 8.210 nan 0.000 0.430 6 L N 7.661 128.860 121.223 -0.039 0.000 2.287 6 L HA 0.566 4.904 4.340 -0.002 0.000 0.287 6 L C -0.715 176.127 176.870 -0.046 0.000 1.022 6 L CA -0.052 54.769 54.840 -0.033 0.000 0.814 6 L CB 1.042 43.086 42.059 -0.026 0.000 1.217 6 L HN 0.377 nan 8.230 nan 0.000 0.420 7 I N 5.971 126.516 120.570 -0.041 0.000 2.315 7 I HA 0.297 4.465 4.170 -0.002 0.000 0.291 7 I C -0.591 175.503 176.117 -0.038 0.000 1.006 7 I CA -0.744 60.529 61.300 -0.046 0.000 1.265 7 I CB 1.446 39.421 38.000 -0.042 0.000 1.387 7 I HN 0.254 nan 8.210 nan 0.000 0.475 8 V N 5.777 125.664 119.914 -0.045 0.000 2.294 8 V HA 0.424 4.542 4.120 -0.002 0.000 0.272 8 V C -0.299 175.768 176.094 -0.046 0.000 1.027 8 V CA -0.286 61.990 62.300 -0.041 0.000 0.823 8 V CB 0.748 32.544 31.823 -0.044 0.000 1.030 8 V HN 0.731 nan 8.190 nan 0.000 0.457 9 E N 3.103 123.281 120.200 -0.037 0.000 2.343 9 E HA 0.339 4.687 4.350 -0.002 0.000 0.286 9 E C 0.364 176.948 176.600 -0.027 0.000 0.915 9 E CA 0.019 56.397 56.400 -0.036 0.000 0.784 9 E CB 1.951 31.630 29.700 -0.035 0.000 1.251 9 E HN 0.418 nan 8.360 nan 0.000 0.407 10 S N 2.286 117.971 115.700 -0.026 0.000 2.524 10 S HA 0.068 4.537 4.470 -0.002 0.000 0.216 10 S C 0.594 175.185 174.600 -0.016 0.000 0.987 10 S CA -0.042 58.147 58.200 -0.019 0.000 0.909 10 S CB 0.036 63.225 63.200 -0.018 0.000 0.781 10 S HN 0.459 nan 8.310 nan 0.000 0.521 11 D N 3.393 123.783 120.400 -0.017 0.000 2.383 11 D HA 0.135 4.774 4.640 -0.002 0.000 0.245 11 D C 1.407 177.700 176.300 -0.011 0.000 1.263 11 D CA 0.334 54.327 54.000 -0.013 0.000 0.936 11 D CB 1.144 41.936 40.800 -0.013 0.000 1.053 11 D HN 0.359 nan 8.370 nan 0.000 0.507 12 T N 1.062 115.610 114.554 -0.009 0.000 2.867 12 T HA -0.069 4.279 4.350 -0.002 0.000 0.268 12 T C 1.833 176.530 174.700 -0.005 0.000 1.057 12 T CA 0.857 62.952 62.100 -0.007 0.000 1.136 12 T CB -0.038 68.826 68.868 -0.006 0.000 0.874 12 T HN 0.260 nan 8.240 nan 0.000 0.466 13 A N 1.612 124.429 122.820 -0.004 0.000 1.873 13 A HA 0.179 4.498 4.320 -0.002 0.000 0.215 13 A C 2.306 179.888 177.584 -0.003 0.000 1.186 13 A CA 1.447 53.482 52.037 -0.002 0.000 0.616 13 A CB -0.923 18.076 19.000 -0.002 0.000 0.823 13 A HN 0.459 nan 8.150 nan 0.000 0.442 14 L N -0.180 121.040 121.223 -0.005 0.000 2.046 14 L HA -0.096 4.243 4.340 -0.002 0.000 0.208 14 L C 2.569 179.434 176.870 -0.008 0.000 1.077 14 L CA 2.585 57.421 54.840 -0.006 0.000 0.747 14 L CB -0.809 41.246 42.059 -0.008 0.000 0.896 14 L HN 0.338 nan 8.230 nan 0.000 0.432 15 S N -0.849 114.844 115.700 -0.011 0.000 2.370 15 S HA -0.189 4.280 4.470 -0.002 0.000 0.226 15 S C 2.141 176.736 174.600 -0.007 0.000 1.033 15 S CA 1.279 59.471 58.200 -0.013 0.000 1.011 15 S CB -0.467 62.725 63.200 -0.015 0.000 0.852 15 S HN 0.668 nan 8.310 nan 0.000 0.457 16 A N 0.312 123.130 122.820 -0.003 0.000 1.902 16 A HA -0.048 4.271 4.320 -0.002 0.000 0.217 16 A C 2.366 179.953 177.584 0.005 0.000 1.181 16 A CA 2.186 54.224 52.037 0.002 0.000 0.623 16 A CB -1.470 17.531 19.000 0.002 0.000 0.818 16 A HN 0.576 nan 8.150 nan 0.000 0.443 17 T N 0.572 115.128 114.554 0.004 0.000 2.708 17 T HA -0.078 4.271 4.350 -0.002 0.000 0.266 17 T C 1.813 176.518 174.700 0.008 0.000 1.037 17 T CA 1.487 63.591 62.100 0.007 0.000 1.146 17 T CB -0.379 68.493 68.868 0.006 0.000 0.865 17 T HN 0.378 nan 8.240 nan 0.000 0.435 18 L N 0.530 121.754 121.223 0.001 0.000 2.056 18 L HA -0.052 4.286 4.340 -0.002 0.000 0.207 18 L C 2.838 179.707 176.870 -0.002 0.000 1.078 18 L CA 1.340 56.177 54.840 -0.005 0.000 0.749 18 L CB -0.574 41.473 42.059 -0.019 0.000 0.901 18 L HN 0.181 nan 8.230 nan 0.000 0.433 19 R N 0.201 120.701 120.500 -0.001 0.000 2.083 19 R HA -0.177 4.162 4.340 -0.002 0.000 0.237 19 R C 2.404 178.722 176.300 0.030 0.000 1.137 19 R CA 2.045 58.151 56.100 0.010 0.000 0.951 19 R CB -0.156 30.149 30.300 0.008 0.000 0.851 19 R HN 0.207 nan 8.270 nan 0.000 0.434 20 S N 0.312 116.028 115.700 0.027 0.000 2.368 20 S HA -0.115 4.354 4.470 -0.002 0.000 0.225 20 S C 1.982 176.613 174.600 0.051 0.000 1.030 20 S CA 1.099 59.320 58.200 0.036 0.000 0.999 20 S CB -0.229 62.987 63.200 0.026 0.000 0.844 20 S HN 0.589 nan 8.310 nan 0.000 0.459 21 A N 1.456 124.305 122.820 0.048 0.000 1.877 21 A HA -0.025 4.293 4.320 -0.002 0.000 0.216 21 A C 2.130 179.781 177.584 0.111 0.000 1.186 21 A CA 1.223 53.299 52.037 0.065 0.000 0.620 21 A CB -0.752 18.278 19.000 0.050 0.000 0.822 21 A HN 0.445 nan 8.150 nan 0.000 0.443 22 L N -0.801 120.487 121.223 0.107 0.000 2.056 22 L HA -0.195 4.144 4.340 -0.002 0.000 0.207 22 L C 2.600 179.646 176.870 0.293 0.000 1.078 22 L CA 1.617 56.577 54.840 0.200 0.000 0.749 22 L CB -0.558 41.515 42.059 0.024 0.000 0.901 22 L HN 0.458 nan 8.230 nan 0.000 0.433 23 E N -0.037 120.263 120.200 0.167 0.000 2.110 23 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 23 E C 2.233 178.897 176.600 0.106 0.000 0.988 23 E CA 1.017 57.498 56.400 0.135 0.000 0.804 23 E CB -0.320 29.429 29.700 0.081 0.000 0.745 23 E HN 0.566 nan 8.360 nan 0.000 0.458 24 G N 1.004 109.860 108.800 0.093 0.000 2.432 24 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.219 24 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.219 24 G C 1.690 176.626 174.900 0.060 0.000 1.135 24 G CA 0.439 45.576 45.100 0.062 0.000 0.767 24 G HN 0.037 nan 8.290 nan 0.000 0.550 25 R N 0.075 120.645 120.500 0.117 0.000 2.313 25 R HA 0.256 4.595 4.340 -0.002 0.000 0.199 25 R C 1.651 177.937 176.300 -0.024 0.000 0.958 25 R CA 0.742 56.900 56.100 0.097 0.000 1.047 25 R CB -0.277 30.181 30.300 0.263 0.000 0.955 25 R HN 0.412 nan 8.270 nan 0.000 0.481 26 G N -1.647 107.145 108.800 -0.014 0.000 2.179 26 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.220 26 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.220 26 G C -0.045 174.763 174.900 -0.154 0.000 0.990 26 G CA -0.210 44.825 45.100 -0.107 0.000 0.646 26 G HN 0.197 nan 8.290 nan 0.000 0.517 27 F N 1.707 121.690 119.950 0.055 0.000 2.410 27 F HA 0.551 5.078 4.527 -0.001 0.000 0.334 27 F C 1.261 177.075 175.800 0.022 0.000 1.134 27 F CA 0.260 58.282 58.000 0.037 0.000 1.227 27 F CB 1.020 40.039 39.000 0.032 0.000 1.194 27 F HN -0.081 nan 8.300 nan 0.000 0.571 28 T N 2.693 117.370 114.554 0.205 0.000 2.771 28 T HA 0.562 4.911 4.350 -0.002 0.000 0.291 28 T C -0.559 174.207 174.700 0.111 0.000 0.954 28 T CA -0.487 61.685 62.100 0.119 0.000 1.045 28 T CB 0.850 69.765 68.868 0.078 0.000 0.917 28 T HN 0.283 nan 8.240 nan 0.000 0.484 29 V N 3.240 123.199 119.914 0.074 0.000 2.709 29 V HA 0.548 4.666 4.120 -0.002 0.000 0.308 29 V C -0.520 175.588 176.094 0.024 0.000 1.062 29 V CA -0.926 61.400 62.300 0.042 0.000 0.901 29 V CB 2.300 34.146 31.823 0.038 0.000 1.003 29 V HN 0.787 nan 8.190 nan 0.000 0.425 30 D N 2.100 122.506 120.400 0.009 0.000 2.423 30 D HA 0.648 5.287 4.640 -0.002 0.000 0.235 30 D C -0.843 175.454 176.300 -0.006 0.000 1.011 30 D CA -0.452 53.550 54.000 0.003 0.000 0.963 30 D CB 2.381 43.183 40.800 0.003 0.000 1.349 30 D HN 0.666 nan 8.370 nan 0.000 0.508 31 E N -0.037 120.159 120.200 -0.006 0.000 2.293 31 E HA 0.544 4.892 4.350 -0.002 0.000 0.270 31 E C -1.237 175.356 176.600 -0.011 0.000 0.879 31 E CA -0.943 55.450 56.400 -0.011 0.000 0.756 31 E CB 2.413 32.108 29.700 -0.009 0.000 1.208 31 E HN 0.194 nan 8.360 nan 0.000 0.428 32 T N -0.121 114.424 114.554 -0.015 0.000 2.952 32 T HA 0.238 4.587 4.350 -0.002 0.000 0.305 32 T C 0.414 175.104 174.700 -0.016 0.000 1.064 32 T CA -0.428 61.663 62.100 -0.014 0.000 1.008 32 T CB 1.333 70.193 68.868 -0.013 0.000 1.078 32 T HN 0.561 nan 8.240 nan 0.000 0.459 33 T N 0.165 114.711 114.554 -0.013 0.000 3.107 33 T HA 0.206 4.554 4.350 -0.002 0.000 0.249 33 T C 0.389 175.080 174.700 -0.014 0.000 1.096 33 T CA -0.019 62.072 62.100 -0.015 0.000 1.012 33 T CB -0.002 68.859 68.868 -0.011 0.000 0.977 33 T HN 0.466 nan 8.240 nan 0.000 0.527 34 D N 1.398 121.790 120.400 -0.013 0.000 2.500 34 D HA 0.405 5.044 4.640 -0.002 0.000 0.219 34 D C 1.493 177.786 176.300 -0.012 0.000 1.137 34 D CA -0.402 53.591 54.000 -0.010 0.000 0.946 34 D CB 0.530 41.325 40.800 -0.008 0.000 1.022 34 D HN 0.234 nan 8.370 nan 0.000 0.518 35 G N 2.526 111.318 108.800 -0.014 0.000 2.440 35 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.218 35 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.218 35 G C 1.670 176.564 174.900 -0.010 0.000 1.154 35 G CA 1.375 46.466 45.100 -0.015 0.000 0.767 35 G HN 0.584 nan 8.290 nan 0.000 0.552 36 K N 0.493 120.889 120.400 -0.006 0.000 2.103 36 K HA 0.096 4.414 4.320 -0.002 0.000 0.207 36 K C 2.614 179.212 176.600 -0.003 0.000 1.048 36 K CA 1.695 57.980 56.287 -0.003 0.000 0.930 36 K CB -1.222 31.277 32.500 -0.002 0.000 0.716 36 K HN 0.447 nan 8.250 nan 0.000 0.444 37 G N 0.630 109.427 108.800 -0.005 0.000 2.813 37 G HA2 -0.018 3.941 3.960 -0.002 0.000 0.209 37 G HA3 -0.018 3.941 3.960 -0.002 0.000 0.209 37 G C 1.877 176.773 174.900 -0.006 0.000 1.150 37 G CA 1.284 46.381 45.100 -0.004 0.000 0.785 37 G HN 0.707 nan 8.290 nan 0.000 0.535 38 S N 0.268 115.963 115.700 -0.008 0.000 2.383 38 S HA -0.087 4.381 4.470 -0.002 0.000 0.227 38 S C 2.230 176.824 174.600 -0.009 0.000 1.026 38 S CA 1.174 59.368 58.200 -0.011 0.000 0.981 38 S CB -0.346 62.845 63.200 -0.016 0.000 0.818 38 S HN 0.055 nan 8.310 nan 0.000 0.472 39 V N 2.334 122.244 119.914 -0.007 0.000 2.295 39 V HA -0.104 4.014 4.120 -0.002 0.000 0.246 39 V C 2.940 179.031 176.094 -0.005 0.000 1.049 39 V CA 1.995 64.292 62.300 -0.005 0.000 1.024 39 V CB -0.699 31.123 31.823 -0.001 0.000 0.648 39 V HN 0.440 nan 8.190 nan 0.000 0.447 40 E N -0.312 119.886 120.200 -0.004 0.000 2.152 40 E HA -0.209 4.140 4.350 -0.002 0.000 0.192 40 E C 2.136 178.734 176.600 -0.004 0.000 0.983 40 E CA 0.910 57.308 56.400 -0.003 0.000 0.818 40 E CB -0.260 29.439 29.700 -0.002 0.000 0.758 40 E HN 0.685 nan 8.360 nan 0.000 0.467 41 Q N 0.425 120.222 119.800 -0.005 0.000 2.050 41 Q HA -0.134 4.205 4.340 -0.002 0.000 0.202 41 Q C 2.288 178.285 176.000 -0.006 0.000 0.980 41 Q CA 1.105 56.905 55.803 -0.005 0.000 0.840 41 Q CB -0.087 28.647 28.738 -0.006 0.000 0.898 41 Q HN 0.256 nan 8.270 nan 0.000 0.424 42 I N 0.186 120.752 120.570 -0.008 0.000 2.208 42 I HA -0.308 3.860 4.170 -0.002 0.000 0.245 42 I C 2.737 178.850 176.117 -0.007 0.000 1.097 42 I CA 1.175 62.470 61.300 -0.009 0.000 1.363 42 I CB -0.316 37.677 38.000 -0.012 0.000 1.051 42 I HN 0.218 nan 8.210 nan 0.000 0.413 43 R N 0.903 121.400 120.500 -0.006 0.000 2.081 43 R HA -0.214 4.124 4.340 -0.002 0.000 0.235 43 R C 2.507 178.804 176.300 -0.003 0.000 1.131 43 R CA 1.675 57.772 56.100 -0.005 0.000 0.960 43 R CB -0.176 30.122 30.300 -0.004 0.000 0.856 43 R HN 0.253 nan 8.270 nan 0.000 0.436 44 R N -0.187 120.312 120.500 -0.003 0.000 2.066 44 R HA -0.112 4.226 4.340 -0.002 0.000 0.232 44 R C -0.093 176.206 176.300 -0.001 0.000 1.131 44 R CA 1.753 57.852 56.100 -0.002 0.000 0.955 44 R CB 0.048 30.347 30.300 -0.002 0.000 0.851 44 R HN 0.031 nan 8.270 nan 0.000 0.432 45 D N 0.359 120.758 120.400 -0.002 0.000 2.456 45 D HA 0.127 4.766 4.640 -0.002 0.000 0.287 45 D C -1.364 174.935 176.300 -0.001 0.000 1.186 45 D CA -0.618 53.382 54.000 -0.000 0.000 0.916 45 D CB 0.545 41.345 40.800 0.000 0.000 1.029 45 D HN -0.047 nan 8.370 nan 0.000 0.498 46 R N 3.021 123.521 120.500 -0.001 0.000 2.351 46 R HA 0.328 4.667 4.340 -0.002 0.000 0.318 46 R C -2.191 174.109 176.300 -0.000 0.000 1.055 46 R CA -1.021 55.078 56.100 -0.002 0.000 0.968 46 R CB 0.493 30.792 30.300 -0.002 0.000 0.974 46 R HN 0.235 nan 8.270 nan 0.000 0.439 47 P HA 0.188 nan 4.420 nan 0.000 0.280 47 P C -0.644 176.655 177.300 -0.002 0.000 1.272 47 P CA -0.372 62.727 63.100 -0.001 0.000 0.819 47 P CB 1.024 32.718 31.700 -0.010 0.000 1.122 48 D N -0.796 119.607 120.400 0.006 0.000 2.289 48 D HA 0.074 4.713 4.640 -0.002 0.000 0.207 48 D C 0.385 176.674 176.300 -0.019 0.000 0.966 48 D CA 1.107 55.109 54.000 0.003 0.000 0.868 48 D CB 0.336 41.155 40.800 0.030 0.000 0.943 48 D HN 0.122 nan 8.370 nan 0.000 0.514 49 L N 0.129 121.330 121.223 -0.036 0.000 2.545 49 L HA 0.306 4.644 4.340 -0.002 0.000 0.258 49 L C -1.745 175.084 176.870 -0.069 0.000 0.942 49 L CA -0.691 54.109 54.840 -0.067 0.000 0.855 49 L CB 2.445 44.437 42.059 -0.111 0.000 1.374 49 L HN -0.369 nan 8.230 nan 0.000 0.411 50 V N 4.354 124.227 119.914 -0.069 0.000 2.495 50 V HA 0.583 4.702 4.120 -0.002 0.000 0.298 50 V C -0.568 175.476 176.094 -0.083 0.000 1.031 50 V CA -0.735 61.525 62.300 -0.067 0.000 0.871 50 V CB 1.876 33.668 31.823 -0.051 0.000 0.988 50 V HN 0.520 nan 8.190 nan 0.000 0.432 51 V N 6.193 126.055 119.914 -0.087 0.000 2.350 51 V HA 0.454 4.572 4.120 -0.002 0.000 0.276 51 V C -0.420 175.624 176.094 -0.082 0.000 1.028 51 V CA -0.421 61.824 62.300 -0.091 0.000 0.860 51 V CB 1.365 33.131 31.823 -0.095 0.000 0.990 51 V HN 0.618 nan 8.190 nan 0.000 0.453 52 L N 5.759 126.925 121.223 -0.094 0.000 2.372 52 L HA 0.845 5.184 4.340 -0.002 0.000 0.274 52 L C 0.292 177.083 176.870 -0.131 0.000 0.988 52 L CA -0.356 54.423 54.840 -0.102 0.000 0.833 52 L CB 1.298 43.296 42.059 -0.101 0.000 1.236 52 L HN 0.686 nan 8.230 nan 0.000 0.410 53 A N 4.204 126.957 122.820 -0.112 0.000 2.425 53 A HA 0.451 4.770 4.320 -0.002 0.000 0.249 53 A C 1.058 178.533 177.584 -0.181 0.000 1.084 53 A CA -0.086 51.879 52.037 -0.120 0.000 0.781 53 A CB 0.621 19.574 19.000 -0.078 0.000 1.019 53 A HN 0.736 nan 8.150 nan 0.000 0.490 54 V N 1.612 121.386 119.914 -0.233 0.000 2.307 54 V HA -0.110 4.009 4.120 -0.002 0.000 0.245 54 V C 0.969 176.974 176.094 -0.148 0.000 1.045 54 V CA 2.103 64.215 62.300 -0.313 0.000 1.024 54 V CB -0.753 30.857 31.823 -0.355 0.000 0.651 54 V HN 0.947 nan 8.190 nan 0.000 0.449 55 D N 1.098 121.444 120.400 -0.091 0.000 2.631 55 D HA 0.244 4.882 4.640 -0.002 0.000 0.227 55 D C -0.201 176.076 176.300 -0.039 0.000 1.146 55 D CA -0.015 53.956 54.000 -0.047 0.000 1.009 55 D CB -0.093 40.689 40.800 -0.029 0.000 1.057 55 D HN 0.276 nan 8.370 nan 0.000 0.509 56 L N 0.552 121.752 121.223 -0.039 0.000 2.421 56 L HA 0.471 4.810 4.340 -0.002 0.000 0.263 56 L C 1.504 178.363 176.870 -0.018 0.000 1.122 56 L CA -0.723 54.098 54.840 -0.031 0.000 0.804 56 L CB 0.831 42.870 42.059 -0.034 0.000 1.150 56 L HN 0.325 nan 8.230 nan 0.000 0.457 57 S N 1.329 117.020 115.700 -0.015 0.000 2.596 57 S HA 0.461 4.930 4.470 -0.002 0.000 0.260 57 S C 0.977 175.572 174.600 -0.007 0.000 1.336 57 S CA 0.106 58.300 58.200 -0.010 0.000 0.993 57 S CB 0.204 63.398 63.200 -0.009 0.000 0.923 57 S HN 1.194 nan 8.310 nan 0.000 0.567 58 A N -0.731 122.086 122.820 -0.004 0.000 2.872 58 A HA 0.262 4.581 4.320 -0.002 0.000 0.273 58 A C 1.880 179.465 177.584 0.000 0.000 1.442 58 A CA 1.431 53.467 52.037 -0.002 0.000 0.801 58 A CB -1.959 17.040 19.000 -0.002 0.000 1.031 58 A HN 3.001 nan 8.150 nan 0.000 0.582 59 G N -2.363 106.438 108.800 0.001 0.000 2.168 59 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.263 59 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.263 59 G C 0.011 174.916 174.900 0.008 0.000 0.977 59 G CA 0.952 46.056 45.100 0.006 0.000 0.659 59 G HN 1.420 nan 8.290 nan 0.000 0.533 60 Q N 0.182 119.984 119.800 0.003 0.000 2.299 60 Q HA 0.462 4.801 4.340 -0.002 0.000 0.246 60 Q C 0.268 176.268 176.000 0.001 0.000 0.935 60 Q CA 0.162 55.967 55.803 0.002 0.000 0.887 60 Q CB 0.975 29.710 28.738 -0.006 0.000 1.223 60 Q HN 0.634 nan 8.270 nan 0.000 0.439 61 N N -1.058 117.649 118.700 0.011 0.000 2.265 61 N HA 0.301 5.040 4.740 -0.002 0.000 0.300 61 N C 0.446 175.941 175.510 -0.025 0.000 1.148 61 N CA -0.518 52.531 53.050 -0.002 0.000 0.772 61 N CB 1.326 39.834 38.487 0.035 0.000 1.434 61 N HN 0.447 nan 8.380 nan 0.000 0.481 62 G N 0.069 108.802 108.800 -0.112 0.000 2.422 62 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.218 62 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.218 62 G C 0.403 175.211 174.900 -0.154 0.000 1.140 62 G CA 0.646 45.647 45.100 -0.165 0.000 0.775 62 G HN 0.610 nan 8.290 nan 0.000 0.545 63 Y N 0.621 120.871 120.300 -0.084 0.000 2.293 63 Y HA 0.063 4.614 4.550 0.001 0.000 0.291 63 Y C 2.706 178.611 175.900 0.009 0.000 1.137 63 Y CA 0.509 58.537 58.100 -0.120 0.000 1.202 63 Y CB -0.292 38.078 38.460 -0.150 0.000 0.990 63 Y HN 0.098 nan 8.280 nan 0.000 0.537 64 L N -1.062 120.256 121.223 0.158 0.000 2.056 64 L HA -0.199 4.140 4.340 -0.002 0.000 0.207 64 L C 2.079 178.993 176.870 0.073 0.000 1.078 64 L CA 0.715 55.620 54.840 0.109 0.000 0.749 64 L CB -0.517 41.588 42.059 0.077 0.000 0.901 64 L HN 0.197 nan 8.230 nan 0.000 0.433 65 I N -0.207 120.388 120.570 0.042 0.000 2.226 65 I HA -0.330 3.839 4.170 -0.002 0.000 0.245 65 I C 2.863 179.000 176.117 0.033 0.000 1.100 65 I CA 1.209 62.522 61.300 0.022 0.000 1.374 65 I CB -1.339 36.658 38.000 -0.006 0.000 1.057 65 I HN 0.468 nan 8.210 nan 0.000 0.413 66 C N 1.605 120.936 119.300 0.051 0.000 2.413 66 C HA -0.122 4.336 4.460 -0.002 0.000 0.276 66 C C 3.070 178.122 174.990 0.103 0.000 1.248 66 C CA 1.289 60.357 59.018 0.083 0.000 1.742 66 C CB -1.560 26.267 27.740 0.145 0.000 2.017 66 C HN 0.589 nan 8.230 nan 0.000 0.481 67 G N 0.043 108.923 108.800 0.133 0.000 2.418 67 G HA2 -0.176 3.782 3.960 -0.002 0.000 0.217 67 G HA3 -0.176 3.782 3.960 -0.002 0.000 0.217 67 G C 1.779 176.711 174.900 0.054 0.000 1.158 67 G CA 0.841 46.003 45.100 0.103 0.000 0.771 67 G HN 0.702 nan 8.290 nan 0.000 0.545 68 K N -0.072 120.355 120.400 0.046 0.000 2.026 68 K HA 0.033 4.352 4.320 -0.002 0.000 0.208 68 K C 2.500 179.109 176.600 0.015 0.000 1.048 68 K CA 0.878 57.180 56.287 0.026 0.000 0.929 68 K CB -0.326 32.187 32.500 0.021 0.000 0.713 68 K HN 0.263 nan 8.250 nan 0.000 0.439 69 L N 1.036 122.267 121.223 0.014 0.000 2.046 69 L HA -0.181 4.157 4.340 -0.002 0.000 0.208 69 L C 2.176 179.042 176.870 -0.007 0.000 1.077 69 L CA 1.145 55.985 54.840 0.001 0.000 0.747 69 L CB -0.270 41.788 42.059 -0.002 0.000 0.896 69 L HN 0.055 nan 8.230 nan 0.000 0.432 70 K N 0.283 120.679 120.400 -0.005 0.000 2.459 70 K HA -0.031 4.288 4.320 -0.002 0.000 0.193 70 K C 1.658 178.244 176.600 -0.024 0.000 1.030 70 K CA 0.727 56.996 56.287 -0.030 0.000 1.026 70 K CB 0.138 32.607 32.500 -0.050 0.000 0.809 70 K HN 0.334 nan 8.250 nan 0.000 0.504 71 K N 0.538 120.934 120.400 -0.006 0.000 2.393 71 K HA 0.017 4.335 4.320 -0.002 0.000 0.193 71 K C 0.381 176.978 176.600 -0.005 0.000 1.026 71 K CA -0.015 56.270 56.287 -0.004 0.000 1.064 71 K CB 0.459 32.962 32.500 0.007 0.000 0.833 71 K HN 0.023 nan 8.250 nan 0.000 0.521 72 D N 1.370 121.766 120.400 -0.007 0.000 2.277 72 D HA -0.032 4.607 4.640 -0.002 0.000 0.249 72 D C 0.159 176.453 176.300 -0.011 0.000 1.134 72 D CA 0.092 54.088 54.000 -0.007 0.000 0.863 72 D CB 1.304 42.101 40.800 -0.005 0.000 1.143 72 D HN -0.017 nan 8.370 nan 0.000 0.458 73 D N 2.484 122.879 120.400 -0.009 0.000 2.218 73 D HA -0.148 4.491 4.640 -0.002 0.000 0.204 73 D C 0.617 176.910 176.300 -0.011 0.000 0.976 73 D CA 0.885 54.878 54.000 -0.011 0.000 0.853 73 D CB 0.562 41.358 40.800 -0.008 0.000 0.939 73 D HN 0.491 nan 8.370 nan 0.000 0.481 74 D N -0.561 119.834 120.400 -0.010 0.000 2.271 74 D HA 0.036 4.674 4.640 -0.002 0.000 0.206 74 D C 1.939 178.232 176.300 -0.012 0.000 0.967 74 D CA 0.245 54.239 54.000 -0.010 0.000 0.867 74 D CB 0.261 41.056 40.800 -0.007 0.000 0.960 74 D HN 0.300 nan 8.370 nan 0.000 0.509 75 L N 0.680 121.895 121.223 -0.013 0.000 2.590 75 L HA 0.140 4.479 4.340 -0.002 0.000 0.227 75 L C 2.072 178.929 176.870 -0.021 0.000 1.099 75 L CA 0.056 54.887 54.840 -0.015 0.000 0.872 75 L CB 0.070 42.121 42.059 -0.012 0.000 1.088 75 L HN -0.013 nan 8.230 nan 0.000 0.479 76 K N -0.252 120.133 120.400 -0.025 0.000 2.362 76 K HA -0.082 4.237 4.320 -0.002 0.000 0.200 76 K C 1.061 177.635 176.600 -0.043 0.000 1.046 76 K CA 1.094 57.359 56.287 -0.037 0.000 0.952 76 K CB -0.222 32.253 32.500 -0.040 0.000 0.753 76 K HN 0.361 nan 8.250 nan 0.000 0.466 77 N N 1.369 120.049 118.700 -0.034 0.000 2.463 77 N HA -0.010 4.728 4.740 -0.002 0.000 0.181 77 N C -0.226 175.264 175.510 -0.033 0.000 1.078 77 N CA 0.284 53.313 53.050 -0.034 0.000 0.902 77 N CB 0.302 38.775 38.487 -0.025 0.000 0.970 77 N HN -0.004 nan 8.380 nan 0.000 0.451 78 V N 4.115 124.010 119.914 -0.032 0.000 2.479 78 V HA 0.097 4.216 4.120 -0.002 0.000 0.281 78 V C -1.985 174.085 176.094 -0.040 0.000 1.031 78 V CA -1.121 61.161 62.300 -0.031 0.000 1.038 78 V CB 0.587 32.394 31.823 -0.027 0.000 0.981 78 V HN -0.014 nan 8.190 nan 0.000 0.478 79 P HA 0.287 nan 4.420 nan 0.000 0.268 79 P C -0.537 176.730 177.300 -0.055 0.000 1.205 79 P CA 0.144 63.213 63.100 -0.051 0.000 0.771 79 P CB 0.534 32.201 31.700 -0.054 0.000 0.858 80 I N 2.095 122.634 120.570 -0.052 0.000 2.466 80 I HA 0.288 4.457 4.170 -0.002 0.000 0.289 80 I C -0.587 175.494 176.117 -0.060 0.000 1.026 80 I CA -1.077 60.192 61.300 -0.052 0.000 1.078 80 I CB 2.229 40.212 38.000 -0.028 0.000 1.249 80 I HN -0.068 nan 8.210 nan 0.000 0.429 81 V N 6.684 126.549 119.914 -0.083 0.000 2.334 81 V HA 0.357 4.476 4.120 -0.002 0.000 0.281 81 V C 0.363 176.385 176.094 -0.120 0.000 1.016 81 V CA -0.611 61.628 62.300 -0.103 0.000 0.832 81 V CB 1.549 33.307 31.823 -0.108 0.000 0.999 81 V HN 0.453 nan 8.190 nan 0.000 0.439 82 I N 6.194 126.670 120.570 -0.155 0.000 2.529 82 I HA 0.313 4.482 4.170 -0.002 0.000 0.284 82 I C 0.185 176.200 176.117 -0.169 0.000 1.082 82 I CA 0.249 61.429 61.300 -0.200 0.000 1.406 82 I CB 1.320 39.156 38.000 -0.274 0.000 1.405 82 I HN 0.612 nan 8.210 nan 0.000 0.548 83 I N 2.931 123.435 120.570 -0.111 0.000 2.436 83 I HA 0.918 5.087 4.170 -0.002 0.000 0.289 83 I C 0.013 176.145 176.117 0.024 0.000 1.010 83 I CA -0.254 61.037 61.300 -0.015 0.000 1.098 83 I CB 1.791 39.778 38.000 -0.022 0.000 1.266 83 I HN 0.617 nan 8.210 nan 0.000 0.434 84 G N 4.277 113.178 108.800 0.168 0.000 2.348 84 G HA2 0.064 4.023 3.960 -0.002 0.000 0.296 84 G HA3 0.064 4.023 3.960 -0.002 0.000 0.296 84 G C -1.796 173.166 174.900 0.104 0.000 1.258 84 G CA -0.873 44.297 45.100 0.117 0.000 0.868 84 G HN 0.717 nan 8.290 nan 0.000 0.488 85 N N 1.549 120.242 118.700 -0.012 0.000 2.475 85 N HA 0.273 5.011 4.740 -0.002 0.000 0.267 85 N C -1.128 174.065 175.510 -0.528 0.000 1.169 85 N CA -1.649 51.306 53.050 -0.158 0.000 0.947 85 N CB 1.786 40.221 38.487 -0.087 0.000 1.061 85 N HN 0.095 nan 8.380 nan 0.000 0.466 86 P HA -0.035 nan 4.420 nan 0.000 0.230 86 P C 0.192 177.040 177.300 -0.752 0.000 1.158 86 P CA 0.617 62.824 63.100 -1.490 0.000 0.769 86 P CB 0.424 31.677 31.700 -0.745 0.000 0.807 87 D N 0.071 120.246 120.400 -0.375 0.000 2.311 87 D HA -0.077 4.561 4.640 -0.002 0.000 0.212 87 D C 2.010 178.245 176.300 -0.108 0.000 0.972 87 D CA 1.289 55.181 54.000 -0.181 0.000 0.887 87 D CB -0.674 40.063 40.800 -0.106 0.000 0.915 87 D HN 0.268 nan 8.370 nan 0.000 0.497 88 G N -1.123 107.624 108.800 -0.088 0.000 3.020 88 G HA2 -0.049 3.909 3.960 -0.002 0.000 0.217 88 G HA3 -0.049 3.909 3.960 -0.002 0.000 0.217 88 G C 1.020 176.043 174.900 0.204 0.000 1.144 88 G CA -0.261 44.877 45.100 0.063 0.000 0.760 88 G HN 0.084 nan 8.290 nan 0.000 0.548 89 F N 2.123 122.126 119.950 0.088 0.000 2.163 89 F HA 0.144 4.668 4.527 -0.005 0.000 0.297 89 F C 2.841 178.680 175.800 0.064 0.000 1.094 89 F CA 0.141 58.212 58.000 0.118 0.000 1.290 89 F CB -1.018 38.047 39.000 0.108 0.000 1.017 89 F HN 0.236 nan 8.300 nan 0.000 0.483 90 A N -0.192 122.751 122.820 0.205 0.000 1.902 90 A HA -0.179 4.140 4.320 -0.002 0.000 0.217 90 A C 2.230 179.835 177.584 0.036 0.000 1.181 90 A CA 1.279 53.370 52.037 0.090 0.000 0.623 90 A CB -0.651 18.378 19.000 0.049 0.000 0.818 90 A HN 0.273 nan 8.150 nan 0.000 0.443 91 Q N -0.965 118.849 119.800 0.023 0.000 2.084 91 Q HA -0.221 4.117 4.340 -0.002 0.000 0.202 91 Q C 1.944 177.925 176.000 -0.032 0.000 0.978 91 Q CA 2.018 57.808 55.803 -0.023 0.000 0.844 91 Q CB -0.557 28.152 28.738 -0.047 0.000 0.898 91 Q HN 0.917 nan 8.270 nan 0.000 0.426 92 H N 0.862 119.850 119.070 -0.137 0.000 2.421 92 H HA 0.034 4.590 4.556 0.000 0.000 0.298 92 H C 1.717 176.991 175.328 -0.089 0.000 1.087 92 H CA 1.299 57.256 56.048 -0.150 0.000 1.330 92 H CB 0.188 29.856 29.762 -0.157 0.000 1.388 92 H HN 0.067 nan 8.280 nan 0.000 0.526 93 R N 0.186 120.607 120.500 -0.131 0.000 2.241 93 R HA -0.071 4.267 4.340 -0.002 0.000 0.224 93 R C 1.663 177.753 176.300 -0.349 0.000 1.101 93 R CA 1.171 57.087 56.100 -0.306 0.000 0.995 93 R CB 0.071 30.274 30.300 -0.162 0.000 0.870 93 R HN 0.386 nan 8.270 nan 0.000 0.463 94 K N 0.213 120.485 120.400 -0.214 0.000 2.418 94 K HA 0.089 4.408 4.320 -0.002 0.000 0.195 94 K C 0.462 176.972 176.600 -0.149 0.000 1.035 94 K CA 0.254 56.446 56.287 -0.157 0.000 1.003 94 K CB 0.213 32.658 32.500 -0.093 0.000 0.793 94 K HN 0.088 nan 8.250 nan 0.000 0.494 95 L N 1.464 122.576 121.223 -0.184 0.000 2.417 95 L HA 0.077 4.416 4.340 -0.002 0.000 0.268 95 L C 1.426 178.294 176.870 -0.002 0.000 1.158 95 L CA -0.162 54.622 54.840 -0.094 0.000 0.819 95 L CB 0.616 42.611 42.059 -0.107 0.000 1.112 95 L HN 0.005 nan 8.230 nan 0.000 0.458 96 K N 1.845 122.261 120.400 0.027 0.000 2.063 96 K HA -0.071 4.247 4.320 -0.002 0.000 0.208 96 K C 0.565 177.229 176.600 0.107 0.000 1.048 96 K CA 1.474 57.801 56.287 0.067 0.000 0.928 96 K CB -0.025 32.491 32.500 0.026 0.000 0.713 96 K HN 0.693 nan 8.250 nan 0.000 0.442 97 A N 2.223 125.074 122.820 0.051 0.000 2.277 97 A HA 0.351 4.670 4.320 -0.002 0.000 0.318 97 A C -1.018 176.554 177.584 -0.019 0.000 1.339 97 A CA -0.673 51.354 52.037 -0.017 0.000 0.875 97 A CB -0.202 18.799 19.000 0.002 0.000 1.158 97 A HN 0.442 nan 8.150 nan 0.000 0.514 98 H N -0.356 118.644 119.070 -0.116 0.000 2.980 98 H HA 0.797 5.351 4.556 -0.003 0.000 0.367 98 H C -0.094 175.234 175.328 -0.000 0.000 1.206 98 H CA -0.404 55.495 56.048 -0.249 0.000 1.126 98 H CB 1.153 30.612 29.762 -0.505 0.000 1.838 98 H HN 0.652 nan 8.280 nan 0.000 0.552 99 A N 1.343 124.353 122.820 0.316 0.000 2.520 99 A HA 0.037 4.356 4.320 -0.002 0.000 0.235 99 A C 0.299 177.946 177.584 0.105 0.000 1.065 99 A CA 0.333 52.482 52.037 0.187 0.000 0.764 99 A CB -0.263 18.876 19.000 0.232 0.000 1.002 99 A HN 0.928 nan 8.150 nan 0.000 0.502 100 D N 0.271 120.677 120.400 0.010 0.000 2.117 100 D HA -0.018 4.621 4.640 -0.002 0.000 0.197 100 D C 0.524 176.840 176.300 0.026 0.000 0.987 100 D CA 1.855 55.859 54.000 0.006 0.000 0.829 100 D CB 0.167 40.949 40.800 -0.031 0.000 0.961 100 D HN 0.749 nan 8.370 nan 0.000 0.460 101 E N -1.253 118.939 120.200 -0.015 0.000 2.446 101 E HA 0.716 5.064 4.350 -0.002 0.000 0.276 101 E C -1.435 175.067 176.600 -0.163 0.000 0.969 101 E CA -1.005 55.354 56.400 -0.067 0.000 0.800 101 E CB 2.589 32.247 29.700 -0.071 0.000 1.341 101 E HN -0.006 nan 8.360 nan 0.000 0.460 102 A N 1.017 123.653 122.820 -0.306 0.000 2.427 102 A HA 0.616 4.935 4.320 -0.002 0.000 0.298 102 A C -1.391 175.886 177.584 -0.511 0.000 1.036 102 A CA -0.512 51.133 52.037 -0.653 0.000 0.701 102 A CB 1.427 19.567 19.000 -1.433 0.000 1.250 102 A HN 0.220 nan 8.150 nan 0.000 0.412 103 V N 1.743 121.509 119.914 -0.248 0.000 2.540 103 V HA 0.693 4.812 4.120 -0.002 0.000 0.302 103 V C 0.742 177.005 176.094 0.281 0.000 1.035 103 V CA -0.327 62.001 62.300 0.048 0.000 0.873 103 V CB 1.677 33.501 31.823 0.001 0.000 0.992 103 V HN 1.392 nan 8.190 nan 0.000 0.428 104 A N 4.833 127.857 122.820 0.339 0.000 2.462 104 A HA 0.433 4.751 4.320 -0.002 0.000 0.243 104 A C 0.215 177.877 177.584 0.130 0.000 1.076 104 A CA -0.102 52.089 52.037 0.257 0.000 0.773 104 A CB 0.128 19.206 19.000 0.129 0.000 1.010 104 A HN 0.806 nan 8.150 nan 0.000 0.493 105 K N 2.043 122.496 120.400 0.088 0.000 2.174 105 K HA 0.410 4.728 4.320 -0.002 0.000 0.275 105 K C -2.349 174.260 176.600 0.015 0.000 1.015 105 K CA -1.441 54.869 56.287 0.038 0.000 0.933 105 K CB 0.517 33.031 32.500 0.023 0.000 1.025 105 K HN 0.531 nan 8.250 nan 0.000 0.463 106 P HA 0.041 nan 4.420 nan 0.000 0.271 106 P C -0.631 176.683 177.300 0.023 0.000 1.216 106 P CA -0.397 62.711 63.100 0.014 0.000 0.771 106 P CB 0.501 32.206 31.700 0.008 0.000 0.864 107 V N 3.348 123.274 119.914 0.021 0.000 2.508 107 V HA 0.012 4.131 4.120 -0.002 0.000 0.281 107 V C 0.893 177.000 176.094 0.022 0.000 1.041 107 V CA -0.079 62.236 62.300 0.024 0.000 1.016 107 V CB 0.420 32.252 31.823 0.015 0.000 0.984 107 V HN 0.581 nan 8.190 nan 0.000 0.478 108 D N 4.298 124.714 120.400 0.027 0.000 2.359 108 D HA 0.253 4.891 4.640 -0.002 0.000 0.250 108 D C 0.973 177.288 176.300 0.025 0.000 1.264 108 D CA 0.340 54.356 54.000 0.026 0.000 0.911 108 D CB 1.632 42.450 40.800 0.031 0.000 1.056 108 D HN 0.609 nan 8.370 nan 0.000 0.499 109 A N 4.445 127.278 122.820 0.022 0.000 1.902 109 A HA -0.207 4.112 4.320 -0.002 0.000 0.217 109 A C 1.761 179.365 177.584 0.034 0.000 1.181 109 A CA 1.275 53.325 52.037 0.022 0.000 0.623 109 A CB -0.108 18.905 19.000 0.022 0.000 0.818 109 A HN 0.525 nan 8.150 nan 0.000 0.443 110 D N -1.075 119.350 120.400 0.040 0.000 2.117 110 D HA -0.142 4.497 4.640 -0.002 0.000 0.197 110 D C 2.084 178.423 176.300 0.065 0.000 0.987 110 D CA 1.694 55.727 54.000 0.055 0.000 0.829 110 D CB -0.288 40.540 40.800 0.046 0.000 0.961 110 D HN 0.522 nan 8.370 nan 0.000 0.460 111 Q N 0.263 120.093 119.800 0.049 0.000 2.119 111 Q HA -0.065 4.274 4.340 -0.002 0.000 0.201 111 Q C 1.963 177.986 176.000 0.037 0.000 0.972 111 Q CA 0.674 56.506 55.803 0.049 0.000 0.847 111 Q CB -0.446 28.317 28.738 0.041 0.000 0.903 111 Q HN 0.251 nan 8.270 nan 0.000 0.433 112 L N -0.630 120.606 121.223 0.020 0.000 2.046 112 L HA -0.110 4.228 4.340 -0.002 0.000 0.208 112 L C 2.048 178.906 176.870 -0.020 0.000 1.077 112 L CA 1.537 56.370 54.840 -0.012 0.000 0.747 112 L CB -0.752 41.292 42.059 -0.025 0.000 0.896 112 L HN 0.136 nan 8.230 nan 0.000 0.432 113 V N -0.080 119.852 119.914 0.031 0.000 2.332 113 V HA -0.263 3.856 4.120 -0.002 0.000 0.248 113 V C 2.666 178.861 176.094 0.168 0.000 1.055 113 V CA 1.856 64.213 62.300 0.096 0.000 1.038 113 V CB -0.759 31.178 31.823 0.192 0.000 0.651 113 V HN 0.470 nan 8.190 nan 0.000 0.450 114 E N 0.029 120.337 120.200 0.179 0.000 2.077 114 E HA -0.181 4.167 4.350 -0.002 0.000 0.193 114 E C 2.432 179.060 176.600 0.048 0.000 0.989 114 E CA 0.926 57.454 56.400 0.214 0.000 0.800 114 E CB -0.356 29.447 29.700 0.172 0.000 0.746 114 E HN 0.436 nan 8.360 nan 0.000 0.452 115 R N 0.588 121.085 120.500 -0.004 0.000 2.092 115 R HA 0.028 4.366 4.340 -0.002 0.000 0.231 115 R C 2.221 178.443 176.300 -0.130 0.000 1.119 115 R CA 1.109 57.175 56.100 -0.058 0.000 0.970 115 R CB -1.139 29.131 30.300 -0.051 0.000 0.864 115 R HN 0.184 nan 8.270 nan 0.000 0.440 116 A N 0.657 123.367 122.820 -0.184 0.000 1.883 116 A HA -0.098 4.221 4.320 -0.002 0.000 0.217 116 A C 2.441 179.849 177.584 -0.295 0.000 1.186 116 A CA 1.996 53.856 52.037 -0.295 0.000 0.624 116 A CB -1.187 17.485 19.000 -0.547 0.000 0.822 116 A HN 0.412 nan 8.150 nan 0.000 0.444 117 G N -0.775 107.748 108.800 -0.461 0.000 2.418 117 G HA2 0.034 3.993 3.960 -0.002 0.000 0.217 117 G HA3 0.034 3.993 3.960 -0.002 0.000 0.217 117 G C 1.720 176.279 174.900 -0.567 0.000 1.158 117 G CA 1.397 45.842 45.100 -1.092 0.000 0.771 117 G HN 0.825 nan 8.290 nan 0.000 0.545 118 A N 0.316 122.955 122.820 -0.302 0.000 1.930 118 A HA 0.160 4.479 4.320 -0.002 0.000 0.217 118 A C 2.407 179.929 177.584 -0.103 0.000 1.175 118 A CA 1.125 53.087 52.037 -0.125 0.000 0.627 118 A CB -0.293 18.677 19.000 -0.050 0.000 0.815 118 A HN 0.361 nan 8.150 nan 0.000 0.443 119 L N -0.839 120.314 121.223 -0.116 0.000 2.095 119 L HA 0.023 4.362 4.340 -0.002 0.000 0.204 119 L C 2.146 178.976 176.870 -0.067 0.000 1.080 119 L CA 1.486 56.277 54.840 -0.082 0.000 0.759 119 L CB -0.184 41.824 42.059 -0.085 0.000 0.914 119 L HN 0.658 nan 8.230 nan 0.000 0.439 120 I N -4.201 116.326 120.570 -0.072 0.000 4.240 120 I HA 0.521 4.689 4.170 -0.002 0.000 0.331 120 I C 0.538 176.647 176.117 -0.014 0.000 1.381 120 I CA -0.138 61.148 61.300 -0.024 0.000 1.136 120 I CB 0.569 38.575 38.000 0.011 0.000 1.137 120 I HN 0.086 nan 8.210 nan 0.000 0.411 121 G N 1.805 110.561 108.800 -0.073 0.000 2.785 121 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.686 121 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.686 121 G C -0.800 174.039 174.900 -0.102 0.000 1.155 121 G CA -0.860 44.199 45.100 -0.069 0.000 0.760 121 G HN 0.149 nan 8.290 nan 0.000 0.624 122 F N 3.245 123.213 119.950 0.030 0.000 2.484 122 F HA 0.427 4.952 4.527 -0.004 0.000 0.360 122 F C -0.049 175.632 175.800 -0.199 0.000 1.101 122 F CA -0.826 57.109 58.000 -0.109 0.000 1.251 122 F CB 0.416 39.376 39.000 -0.068 0.000 1.132 122 F HN 0.486 nan 8.300 nan 0.000 0.570 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 62.999 63.100 -0.167 0.000 0.800 123 P CB 0.000 31.519 31.700 -0.301 0.000 0.726