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 3mrz_1_M DATA FIRST_RESID 6 DATA SEQUENCE RMKYRKQQRG RLKGATKGGD YVAFGDFGLV ALEPAWITAQ QIEAARVAMV DATA SEQUENCE RHFRRGGKIF IRIFPDKPYT KKPLEVRMGK GKGNVEGYVA VVKPGRVMFE DATA SEQUENCE VAGVTEEQAM EALRIAGHKL PIKTKIVRRD AYDEAQ 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.273 176.300 -0.046 0.000 0.893 6 R CA 0.000 56.069 56.100 -0.052 0.000 0.921 6 R CB 0.000 30.183 30.300 -0.195 0.000 0.687 7 M N 0.733 120.298 119.600 -0.059 0.000 2.462 7 M HA 0.203 4.683 4.480 -0.000 0.000 0.275 7 M C -1.758 174.517 176.300 -0.042 0.000 0.978 7 M CA 0.000 55.283 55.300 -0.030 0.000 0.852 7 M CB 0.899 33.495 32.600 -0.008 0.000 1.925 7 M HN 0.780 nan 8.290 nan 0.000 0.545 8 K N 2.173 122.556 120.400 -0.029 0.000 3.061 8 K HA 0.260 4.580 4.320 -0.000 0.000 0.283 8 K C -1.311 175.346 176.600 0.096 0.000 2.801 8 K CA 0.232 56.490 56.287 -0.048 0.000 1.574 8 K CB 0.558 32.905 32.500 -0.256 0.000 3.029 8 K HN 0.855 nan 8.250 nan 0.000 0.374 9 Y N -0.983 119.332 120.300 0.024 0.000 2.952 9 Y HA 0.525 5.075 4.550 -0.000 0.000 0.346 9 Y C 0.421 176.346 175.900 0.043 0.000 1.388 9 Y CA -1.543 56.574 58.100 0.028 0.000 1.097 9 Y CB 0.085 38.555 38.460 0.018 0.000 1.732 9 Y HN -0.094 nan 8.280 nan 0.000 0.431 10 R N 1.327 122.002 120.500 0.292 0.000 2.221 10 R HA 0.034 4.374 4.340 -0.000 0.000 0.215 10 R C -0.464 175.901 176.300 0.108 0.000 1.092 10 R CA 1.499 57.696 56.100 0.160 0.000 0.858 10 R CB -1.029 29.349 30.300 0.130 0.000 0.791 10 R HN 0.784 nan 8.270 nan 0.000 0.442 11 K N 0.672 121.142 120.400 0.117 0.000 2.221 11 K HA 0.400 4.720 4.320 -0.000 0.000 0.243 11 K C -0.217 176.410 176.600 0.045 0.000 0.968 11 K CA -0.514 55.802 56.287 0.047 0.000 0.846 11 K CB 1.944 34.459 32.500 0.025 0.000 1.141 11 K HN 0.107 nan 8.250 nan 0.000 0.434 12 Q N 0.919 120.712 119.800 -0.012 0.000 2.456 12 Q HA 0.214 4.554 4.340 -0.000 0.000 0.283 12 Q C -1.015 174.959 176.000 -0.043 0.000 1.084 12 Q CA -1.106 54.684 55.803 -0.023 0.000 0.801 12 Q CB 2.446 31.146 28.738 -0.063 0.000 1.434 12 Q HN 0.386 nan 8.270 nan 0.000 0.419 13 Q N 0.439 120.227 119.800 -0.021 0.000 2.700 13 Q HA -0.038 4.302 4.340 -0.000 0.000 0.232 13 Q C 0.737 176.719 176.000 -0.030 0.000 1.110 13 Q CA 0.850 56.647 55.803 -0.010 0.000 1.026 13 Q CB 0.580 29.328 28.738 0.016 0.000 1.311 13 Q HN 0.416 nan 8.270 nan 0.000 0.583 14 R N -0.057 120.462 120.500 0.031 0.000 2.052 14 R HA 0.251 4.591 4.340 -0.000 0.000 0.226 14 R C 0.018 176.458 176.300 0.233 0.000 1.145 14 R CA 1.040 57.219 56.100 0.131 0.000 0.952 14 R CB -0.588 29.829 30.300 0.194 0.000 0.847 14 R HN 0.899 nan 8.270 nan 0.000 0.431 15 G N 0.615 109.523 108.800 0.180 0.000 2.797 15 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.686 15 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.686 15 G C -0.783 174.270 174.900 0.256 0.000 1.452 15 G CA 0.047 45.258 45.100 0.185 0.000 0.986 15 G HN 0.379 nan 8.290 nan 0.000 0.595 16 R N 0.244 120.836 120.500 0.154 0.000 2.607 16 R HA 0.709 5.049 4.340 -0.000 0.000 0.261 16 R C 0.274 176.640 176.300 0.109 0.000 1.051 16 R CA -1.027 55.135 56.100 0.103 0.000 1.110 16 R CB 0.495 30.823 30.300 0.047 0.000 1.158 16 R HN 0.504 nan 8.270 nan 0.000 0.543 17 L N 3.667 124.916 121.223 0.044 0.000 2.371 17 L HA 0.347 4.687 4.340 -0.000 0.000 0.262 17 L C 0.446 177.327 176.870 0.018 0.000 1.054 17 L CA -0.519 54.348 54.840 0.044 0.000 0.924 17 L CB 0.976 43.030 42.059 -0.010 0.000 1.295 17 L HN 0.629 nan 8.230 nan 0.000 0.441 18 K N 1.304 121.723 120.400 0.031 0.000 2.991 18 K HA 0.201 4.521 4.320 -0.000 0.000 0.338 18 K C 1.020 177.628 176.600 0.013 0.000 1.038 18 K CA 0.085 56.383 56.287 0.018 0.000 1.099 18 K CB 0.073 32.587 32.500 0.023 0.000 1.090 18 K HN 0.562 nan 8.250 nan 0.000 0.449 19 G N -0.354 108.453 108.800 0.012 0.000 2.647 19 G HA2 0.150 4.110 3.960 -0.000 0.000 0.234 19 G HA3 0.150 4.110 3.960 -0.000 0.000 0.234 19 G C 0.221 175.128 174.900 0.011 0.000 1.252 19 G CA 0.191 45.296 45.100 0.009 0.000 0.846 19 G HN 0.558 nan 8.290 nan 0.000 0.589 20 A N 1.270 124.094 122.820 0.007 0.000 2.324 20 A HA 0.290 4.610 4.320 -0.000 0.000 0.240 20 A C 1.944 179.532 177.584 0.007 0.000 1.347 20 A CA 0.984 53.025 52.037 0.007 0.000 1.036 20 A CB -1.136 17.865 19.000 0.001 0.000 0.917 20 A HN 0.997 nan 8.150 nan 0.000 0.519 21 T N -1.463 113.098 114.554 0.011 0.000 3.101 21 T HA -0.141 4.209 4.350 -0.000 0.000 0.214 21 T C 1.703 176.409 174.700 0.009 0.000 1.259 21 T CA 1.182 63.289 62.100 0.011 0.000 1.832 21 T CB -0.242 68.635 68.868 0.014 0.000 1.077 21 T HN 0.177 nan 8.240 nan 0.000 0.356 22 K N 1.965 122.372 120.400 0.011 0.000 2.286 22 K HA -0.019 4.301 4.320 -0.000 0.000 0.203 22 K C 1.702 178.299 176.600 -0.003 0.000 1.045 22 K CA 1.050 57.341 56.287 0.006 0.000 0.935 22 K CB -1.251 31.255 32.500 0.011 0.000 0.737 22 K HN 0.711 nan 8.250 nan 0.000 0.460 23 G N 0.673 109.477 108.800 0.005 0.000 2.843 23 G HA2 0.339 4.299 3.960 -0.000 0.000 0.275 23 G HA3 0.339 4.299 3.960 -0.000 0.000 0.275 23 G C -0.072 174.821 174.900 -0.012 0.000 0.709 23 G CA 0.448 45.550 45.100 0.002 0.000 2.089 23 G HN 0.315 nan 8.290 nan 0.000 0.571 24 G N 0.188 108.970 108.800 -0.031 0.000 2.402 24 G HA2 0.469 4.429 3.960 -0.000 0.000 0.301 24 G HA3 0.469 4.429 3.960 -0.000 0.000 0.301 24 G C -1.222 173.630 174.900 -0.081 0.000 1.615 24 G CA -0.616 44.459 45.100 -0.041 0.000 0.889 24 G HN 0.178 nan 8.290 nan 0.000 0.647 25 D N -1.026 119.303 120.400 -0.118 0.000 4.449 25 D HA 0.483 5.123 4.640 -0.000 0.000 0.298 25 D C -0.998 175.210 176.300 -0.153 0.000 1.684 25 D CA 0.248 54.075 54.000 -0.289 0.000 0.981 25 D CB 0.925 41.425 40.800 -0.500 0.000 1.459 25 D HN 0.693 nan 8.370 nan 0.000 0.673 26 Y N -1.582 118.714 120.300 -0.007 0.000 2.604 26 Y HA 0.463 5.013 4.550 -0.000 0.000 0.331 26 Y C -0.671 175.219 175.900 -0.015 0.000 1.158 26 Y CA -1.381 56.710 58.100 -0.015 0.000 1.056 26 Y CB 0.526 38.973 38.460 -0.021 0.000 1.330 26 Y HN -0.074 nan 8.280 nan 0.000 0.457 27 V N 2.733 122.764 119.914 0.195 0.000 2.459 27 V HA 0.141 4.261 4.120 -0.000 0.000 0.255 27 V C 1.175 177.329 176.094 0.100 0.000 1.015 27 V CA 1.189 63.561 62.300 0.120 0.000 1.163 27 V CB -0.707 31.161 31.823 0.076 0.000 1.109 27 V HN 1.053 nan 8.190 nan 0.000 0.473 28 A N 4.594 127.442 122.820 0.047 0.000 2.072 28 A HA 0.340 4.660 4.320 -0.000 0.000 0.216 28 A C 0.593 177.726 177.584 -0.752 0.000 1.156 28 A CA 0.825 52.708 52.037 -0.257 0.000 0.701 28 A CB 0.045 18.844 19.000 -0.334 0.000 0.816 28 A HN 0.583 nan 8.150 nan 0.000 0.458 29 F N -2.707 117.141 119.950 -0.172 0.000 2.706 29 F HA 0.610 5.137 4.527 -0.000 0.000 0.328 29 F C 1.030 176.693 175.800 -0.230 0.000 1.123 29 F CA -0.615 57.167 58.000 -0.364 0.000 0.978 29 F CB 0.228 38.666 39.000 -0.937 0.000 1.404 29 F HN 0.394 nan 8.300 nan 0.000 0.497 30 G N 1.059 109.868 108.800 0.014 0.000 2.740 30 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.250 30 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.250 30 G C -0.165 174.775 174.900 0.068 0.000 1.358 30 G CA 0.383 45.576 45.100 0.154 0.000 0.897 30 G HN 0.643 nan 8.290 nan 0.000 0.567 31 D N -0.819 119.621 120.400 0.067 0.000 2.369 31 D HA 0.229 4.869 4.640 -0.000 0.000 0.231 31 D C 1.163 177.275 176.300 -0.314 0.000 0.967 31 D CA 1.011 54.915 54.000 -0.161 0.000 0.905 31 D CB 0.067 40.737 40.800 -0.217 0.000 1.044 31 D HN 0.240 nan 8.370 nan 0.000 0.487 32 F N 0.112 120.115 119.950 0.089 0.000 2.518 32 F HA 0.646 5.173 4.527 -0.000 0.000 0.338 32 F C 1.049 176.919 175.800 0.117 0.000 1.065 32 F CA -0.642 57.410 58.000 0.087 0.000 1.012 32 F CB 1.845 40.887 39.000 0.070 0.000 1.297 32 F HN -0.152 nan 8.300 nan 0.000 0.489 33 G N 0.087 109.079 108.800 0.320 0.000 2.660 33 G HA2 0.576 4.536 3.960 -0.000 0.000 0.290 33 G HA3 0.576 4.536 3.960 -0.000 0.000 0.290 33 G C -2.685 172.337 174.900 0.203 0.000 1.432 33 G CA -0.688 44.554 45.100 0.237 0.000 0.807 33 G HN 0.509 nan 8.290 nan 0.000 0.485 34 L N 1.002 122.340 121.223 0.192 0.000 2.376 34 L HA 0.797 5.137 4.340 -0.000 0.000 0.275 34 L C -0.672 176.264 176.870 0.109 0.000 0.987 34 L CA -1.041 53.901 54.840 0.170 0.000 0.828 34 L CB 1.608 43.829 42.059 0.270 0.000 1.249 34 L HN 0.595 nan 8.230 nan 0.000 0.409 35 V N 5.210 125.169 119.914 0.075 0.000 2.628 35 V HA 0.916 5.036 4.120 -0.000 0.000 0.306 35 V C 0.057 176.169 176.094 0.030 0.000 1.045 35 V CA -0.153 62.171 62.300 0.040 0.000 0.905 35 V CB 1.804 33.645 31.823 0.029 0.000 0.997 35 V HN 1.040 nan 8.190 nan 0.000 0.436 36 A N 5.583 128.413 122.820 0.016 0.000 2.340 36 A HA 0.621 4.941 4.320 -0.000 0.000 0.268 36 A C 0.504 178.091 177.584 0.005 0.000 1.100 36 A CA -0.351 51.694 52.037 0.012 0.000 0.803 36 A CB 0.683 19.688 19.000 0.008 0.000 1.043 36 A HN 1.005 nan 8.150 nan 0.000 0.488 37 L N 0.099 121.323 121.223 0.002 0.000 2.609 37 L HA 0.227 4.567 4.340 -0.000 0.000 0.230 37 L C 0.465 177.332 176.870 -0.006 0.000 1.087 37 L CA 0.570 55.409 54.840 -0.002 0.000 0.874 37 L CB 0.017 42.074 42.059 -0.004 0.000 1.114 37 L HN 0.748 nan 8.230 nan 0.000 0.488 38 E N -0.275 119.921 120.200 -0.007 0.000 2.369 38 E HA 0.384 4.734 4.350 -0.000 0.000 0.270 38 E C -2.570 174.022 176.600 -0.014 0.000 0.909 38 E CA -2.165 54.227 56.400 -0.014 0.000 0.775 38 E CB 2.039 31.728 29.700 -0.019 0.000 1.270 38 E HN -0.201 nan 8.360 nan 0.000 0.445 39 P HA 0.381 nan 4.420 nan 0.000 0.278 39 P C -1.459 175.808 177.300 -0.054 0.000 1.238 39 P CA -0.235 62.849 63.100 -0.027 0.000 0.794 39 P CB 0.987 32.663 31.700 -0.040 0.000 0.955 40 A N 1.446 124.244 122.820 -0.037 0.000 2.571 40 A HA 0.415 4.735 4.320 -0.000 0.000 0.296 40 A C -1.930 175.714 177.584 0.100 0.000 1.005 40 A CA -0.770 51.228 52.037 -0.065 0.000 0.682 40 A CB 0.376 19.359 19.000 -0.028 0.000 1.292 40 A HN 0.281 nan 8.150 nan 0.000 0.420 41 W N 1.733 123.047 121.300 0.023 0.000 2.437 41 W HA 0.517 5.177 4.660 -0.000 0.000 0.312 41 W C -0.480 176.040 176.519 0.001 0.000 1.242 41 W CA -0.937 56.423 57.345 0.025 0.000 1.340 41 W CB 0.358 29.857 29.460 0.066 0.000 1.327 41 W HN 0.385 nan 8.180 nan 0.000 0.476 42 I N 3.353 124.042 120.570 0.198 0.000 2.371 42 I HA 0.069 4.239 4.170 -0.000 0.000 0.290 42 I C 1.241 177.389 176.117 0.052 0.000 1.028 42 I CA -0.343 61.015 61.300 0.096 0.000 1.345 42 I CB 0.642 38.677 38.000 0.059 0.000 1.407 42 I HN 0.267 nan 8.210 nan 0.000 0.501 43 T N 2.865 117.431 114.554 0.019 0.000 2.882 43 T HA 0.473 4.823 4.350 -0.000 0.000 0.287 43 T C 1.306 175.992 174.700 -0.022 0.000 1.014 43 T CA -0.205 61.876 62.100 -0.031 0.000 1.049 43 T CB 1.251 70.070 68.868 -0.082 0.000 1.001 43 T HN 0.620 nan 8.240 nan 0.000 0.525 44 A N 1.886 124.685 122.820 -0.034 0.000 1.978 44 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 44 A C 2.484 180.062 177.584 -0.010 0.000 1.170 44 A CA 1.564 53.583 52.037 -0.030 0.000 0.636 44 A CB -0.758 18.232 19.000 -0.016 0.000 0.810 44 A HN 0.918 nan 8.150 nan 0.000 0.448 45 Q N -0.120 119.670 119.800 -0.016 0.000 2.123 45 Q HA -0.203 4.137 4.340 -0.000 0.000 0.199 45 Q C 1.839 177.845 176.000 0.010 0.000 0.966 45 Q CA 1.613 57.411 55.803 -0.008 0.000 0.845 45 Q CB -0.762 27.962 28.738 -0.023 0.000 0.907 45 Q HN 0.821 nan 8.270 nan 0.000 0.439 46 Q N 0.510 120.321 119.800 0.018 0.000 2.135 46 Q HA -0.071 4.269 4.340 -0.000 0.000 0.204 46 Q C 2.231 178.292 176.000 0.101 0.000 0.981 46 Q CA 1.221 57.054 55.803 0.049 0.000 0.856 46 Q CB -0.187 28.584 28.738 0.054 0.000 0.902 46 Q HN 0.377 nan 8.270 nan 0.000 0.425 47 I N 0.323 120.959 120.570 0.110 0.000 2.133 47 I HA -0.259 3.911 4.170 -0.000 0.000 0.238 47 I C 2.443 178.641 176.117 0.135 0.000 1.074 47 I CA 1.224 62.639 61.300 0.192 0.000 1.342 47 I CB -0.153 37.917 38.000 0.116 0.000 1.053 47 I HN 0.148 nan 8.210 nan 0.000 0.404 48 E N 1.448 121.685 120.200 0.063 0.000 2.118 48 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 48 E C 2.045 178.643 176.600 -0.003 0.000 0.992 48 E CA 1.750 58.166 56.400 0.027 0.000 0.804 48 E CB -0.216 29.490 29.700 0.011 0.000 0.741 48 E HN 0.429 nan 8.360 nan 0.000 0.458 49 A N 0.760 123.580 122.820 -0.000 0.000 1.877 49 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 49 A C 2.475 180.020 177.584 -0.066 0.000 1.186 49 A CA 2.341 54.364 52.037 -0.023 0.000 0.620 49 A CB -1.121 17.875 19.000 -0.007 0.000 0.822 49 A HN 0.418 nan 8.150 nan 0.000 0.443 50 A N -0.330 122.437 122.820 -0.088 0.000 1.898 50 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 50 A C 2.252 179.629 177.584 -0.343 0.000 1.181 50 A CA 1.663 53.540 52.037 -0.268 0.000 0.620 50 A CB -0.498 18.229 19.000 -0.456 0.000 0.819 50 A HN 0.604 nan 8.150 nan 0.000 0.442 51 R N -0.322 120.046 120.500 -0.220 0.000 2.070 51 R HA -0.107 4.233 4.340 -0.000 0.000 0.233 51 R C 2.045 178.260 176.300 -0.142 0.000 1.137 51 R CA 1.975 57.984 56.100 -0.152 0.000 0.945 51 R CB -0.749 29.546 30.300 -0.008 0.000 0.845 51 R HN 0.281 nan 8.270 nan 0.000 0.430 52 V N 1.074 120.925 119.914 -0.104 0.000 2.287 52 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 52 V C 2.313 178.327 176.094 -0.134 0.000 1.053 52 V CA 2.273 64.512 62.300 -0.102 0.000 1.027 52 V CB -0.575 31.207 31.823 -0.069 0.000 0.646 52 V HN 0.569 nan 8.190 nan 0.000 0.447 53 A N -0.959 121.782 122.820 -0.132 0.000 2.019 53 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 53 A C 2.113 179.590 177.584 -0.178 0.000 1.164 53 A CA 2.267 54.228 52.037 -0.126 0.000 0.644 53 A CB -0.559 18.380 19.000 -0.102 0.000 0.805 53 A HN 0.622 nan 8.150 nan 0.000 0.449 54 M N -0.218 119.237 119.600 -0.241 0.000 2.098 54 M HA -0.090 4.390 4.480 -0.000 0.000 0.262 54 M C 2.129 178.069 176.300 -0.600 0.000 1.072 54 M CA 2.051 57.165 55.300 -0.309 0.000 1.133 54 M CB -0.256 32.196 32.600 -0.246 0.000 1.344 54 M HN 0.417 nan 8.290 nan 0.000 0.414 55 V N -1.751 117.884 119.914 -0.465 0.000 2.591 55 V HA -0.103 4.017 4.120 -0.000 0.000 0.249 55 V C 2.173 177.992 176.094 -0.457 0.000 1.053 55 V CA 1.736 63.712 62.300 -0.541 0.000 1.068 55 V CB -0.815 30.863 31.823 -0.241 0.000 0.689 55 V HN 0.498 nan 8.190 nan 0.000 0.462 56 R N -0.887 119.440 120.500 -0.288 0.000 2.115 56 R HA -0.111 4.229 4.340 -0.000 0.000 0.230 56 R C 2.468 178.665 176.300 -0.172 0.000 1.111 56 R CA 1.402 57.392 56.100 -0.183 0.000 0.976 56 R CB -0.565 29.663 30.300 -0.119 0.000 0.870 56 R HN 0.837 nan 8.270 nan 0.000 0.445 57 H N 0.543 119.428 119.070 -0.308 0.000 2.269 57 H HA -0.162 4.394 4.556 -0.000 0.000 0.299 57 H C -0.168 175.091 175.328 -0.116 0.000 1.058 57 H CA 1.708 57.640 56.048 -0.193 0.000 1.246 57 H CB -0.353 29.316 29.762 -0.155 0.000 1.376 57 H HN 0.074 nan 8.280 nan 0.000 0.503 58 F N 2.704 122.699 119.950 0.076 0.000 2.404 58 F HA 0.356 4.883 4.527 -0.000 0.000 0.359 58 F C 0.356 176.151 175.800 -0.008 0.000 1.134 58 F CA -1.186 56.813 58.000 -0.001 0.000 1.160 58 F CB 0.042 39.108 39.000 0.110 0.000 1.186 58 F HN 0.047 nan 8.300 nan 0.000 0.526 59 R N 1.951 122.484 120.500 0.056 0.000 2.643 59 R HA 0.371 4.711 4.340 -0.000 0.000 0.270 59 R C -0.030 176.327 176.300 0.095 0.000 1.061 59 R CA -0.798 55.316 56.100 0.023 0.000 1.107 59 R CB 0.110 30.405 30.300 -0.008 0.000 0.999 59 R HN 0.778 nan 8.270 nan 0.000 0.460 60 R N -0.130 120.409 120.500 0.066 0.000 3.416 60 R HA -0.173 4.167 4.340 -0.000 0.000 0.263 60 R C 0.492 176.883 176.300 0.151 0.000 1.053 60 R CA 0.932 57.080 56.100 0.080 0.000 0.705 60 R CB -2.212 28.120 30.300 0.053 0.000 1.124 60 R HN 0.993 nan 8.270 nan 0.000 0.444 61 G N -0.843 108.122 108.800 0.275 0.000 2.683 61 G HA2 0.407 4.367 3.960 -0.000 0.000 0.260 61 G HA3 0.407 4.367 3.960 -0.000 0.000 0.260 61 G C 1.134 176.172 174.900 0.230 0.000 1.238 61 G CA -0.354 45.019 45.100 0.455 0.000 0.934 61 G HN 0.279 nan 8.290 nan 0.000 0.534 62 G N -0.592 108.301 108.800 0.154 0.000 2.830 62 G HA2 0.328 4.288 3.960 -0.000 0.000 0.172 62 G HA3 0.328 4.288 3.960 -0.000 0.000 0.172 62 G C 0.048 174.992 174.900 0.074 0.000 1.782 62 G CA 0.712 45.862 45.100 0.084 0.000 0.900 62 G HN 0.684 nan 8.290 nan 0.000 0.389 63 K N -0.417 120.009 120.400 0.043 0.000 2.397 63 K HA 0.563 4.883 4.320 -0.000 0.000 0.253 63 K C -1.144 175.365 176.600 -0.151 0.000 0.932 63 K CA -0.453 55.766 56.287 -0.113 0.000 0.795 63 K CB 1.311 33.697 32.500 -0.190 0.000 1.159 63 K HN 0.246 nan 8.250 nan 0.000 0.424 64 I N 5.244 125.678 120.570 -0.227 0.000 2.362 64 I HA 0.373 4.543 4.170 -0.000 0.000 0.289 64 I C -0.775 175.198 176.117 -0.241 0.000 0.994 64 I CA -0.843 60.408 61.300 -0.082 0.000 1.158 64 I CB 0.870 38.902 38.000 0.052 0.000 1.315 64 I HN 0.454 nan 8.210 nan 0.000 0.451 65 F N 6.712 126.730 119.950 0.113 0.000 2.404 65 F HA 0.440 4.967 4.527 -0.000 0.000 0.354 65 F C 0.598 176.454 175.800 0.093 0.000 1.122 65 F CA -0.843 57.176 58.000 0.032 0.000 1.080 65 F CB 1.127 40.091 39.000 -0.060 0.000 1.131 65 F HN 0.295 nan 8.300 nan 0.000 0.471 66 I N 1.755 122.444 120.570 0.197 0.000 2.361 66 I HA 0.471 4.641 4.170 -0.000 0.000 0.282 66 I C 0.712 176.847 176.117 0.030 0.000 1.075 66 I CA -0.580 60.785 61.300 0.109 0.000 1.205 66 I CB 1.103 39.194 38.000 0.152 0.000 1.406 66 I HN 0.674 nan 8.210 nan 0.000 0.481 67 R N 4.394 124.888 120.500 -0.010 0.000 2.075 67 R HA 0.063 4.403 4.340 -0.000 0.000 0.232 67 R C 1.241 177.537 176.300 -0.007 0.000 1.126 67 R CA 1.146 57.244 56.100 -0.003 0.000 0.963 67 R CB -0.162 30.144 30.300 0.011 0.000 0.858 67 R HN 0.764 nan 8.270 nan 0.000 0.435 68 I N -2.186 118.349 120.570 -0.059 0.000 3.138 68 I HA 0.263 4.433 4.170 -0.000 0.000 0.288 68 I C -0.470 175.713 176.117 0.111 0.000 1.148 68 I CA -0.188 61.103 61.300 -0.015 0.000 1.315 68 I CB 0.507 38.450 38.000 -0.094 0.000 1.426 68 I HN -0.171 nan 8.210 nan 0.000 0.615 69 F N 3.895 123.805 119.950 -0.068 0.000 2.639 69 F HA 0.530 5.057 4.527 -0.000 0.000 0.326 69 F C -2.787 172.981 175.800 -0.053 0.000 1.150 69 F CA -1.593 56.373 58.000 -0.057 0.000 1.057 69 F CB 1.659 40.623 39.000 -0.060 0.000 1.300 69 F HN 0.387 nan 8.300 nan 0.000 0.486 70 P HA 0.317 nan 4.420 nan 0.000 0.279 70 P C -0.997 175.957 177.300 -0.578 0.000 1.239 70 P CA 0.096 62.914 63.100 -0.470 0.000 0.789 70 P CB 1.689 33.170 31.700 -0.366 0.000 0.933 71 D N -0.328 119.927 120.400 -0.242 0.000 2.411 71 D HA -0.008 4.632 4.640 -0.000 0.000 0.374 71 D C 0.077 176.343 176.300 -0.058 0.000 1.187 71 D CA 0.025 53.898 54.000 -0.212 0.000 0.928 71 D CB -0.455 40.325 40.800 -0.033 0.000 1.402 71 D HN 0.270 nan 8.370 nan 0.000 0.478 72 K N 1.902 122.296 120.400 -0.010 0.000 2.284 72 K HA 0.356 4.676 4.320 -0.000 0.000 0.287 72 K C -2.572 174.091 176.600 0.106 0.000 1.081 72 K CA -1.710 54.556 56.287 -0.036 0.000 0.910 72 K CB 0.899 33.239 32.500 -0.266 0.000 1.088 72 K HN -0.191 nan 8.250 nan 0.000 0.478 73 P HA -0.109 nan 4.420 nan 0.000 0.262 73 P C -1.382 175.814 177.300 -0.174 0.000 1.199 73 P CA 0.145 63.176 63.100 -0.115 0.000 0.763 73 P CB 0.067 31.743 31.700 -0.040 0.000 0.790 74 Y N 4.667 124.768 120.300 -0.331 0.000 2.452 74 Y HA 0.217 4.767 4.550 -0.000 0.000 0.348 74 Y C 0.719 176.527 175.900 -0.155 0.000 0.985 74 Y CA -0.103 57.871 58.100 -0.211 0.000 1.214 74 Y CB 0.145 38.512 38.460 -0.154 0.000 1.136 74 Y HN 0.330 nan 8.280 nan 0.000 0.523 75 T N 2.645 116.922 114.554 -0.460 0.000 2.882 75 T HA 0.571 4.921 4.350 -0.000 0.000 0.287 75 T C -0.693 173.799 174.700 -0.346 0.000 1.014 75 T CA -0.701 61.215 62.100 -0.308 0.000 1.049 75 T CB 1.659 70.397 68.868 -0.217 0.000 1.001 75 T HN 0.618 nan 8.240 nan 0.000 0.525 76 K N 0.363 120.675 120.400 -0.145 0.000 2.610 76 K HA 0.334 4.654 4.320 -0.000 0.000 0.267 76 K C -1.698 174.885 176.600 -0.028 0.000 0.943 76 K CA -0.431 55.816 56.287 -0.067 0.000 0.862 76 K CB 1.603 34.128 32.500 0.042 0.000 1.376 76 K HN 0.706 nan 8.250 nan 0.000 0.412 77 K N 3.373 123.763 120.400 -0.016 0.000 2.123 77 K HA 0.421 4.741 4.320 -0.000 0.000 0.259 77 K C -2.043 174.559 176.600 0.004 0.000 0.960 77 K CA -2.109 54.173 56.287 -0.008 0.000 0.872 77 K CB 1.263 33.757 32.500 -0.010 0.000 1.079 77 K HN 0.322 nan 8.250 nan 0.000 0.440 78 P HA 0.102 nan 4.420 nan 0.000 0.269 78 P C -0.885 176.419 177.300 0.006 0.000 1.601 78 P CA 0.061 63.164 63.100 0.006 0.000 0.831 78 P CB -0.069 31.633 31.700 0.003 0.000 1.688 79 L N -2.959 118.268 121.223 0.007 0.000 4.140 79 L HA -0.227 4.113 4.340 -0.000 0.000 0.406 79 L C 0.888 177.761 176.870 0.004 0.000 1.175 79 L CA 1.075 55.919 54.840 0.007 0.000 0.939 79 L CB -1.919 40.144 42.059 0.008 0.000 2.105 79 L HN 0.131 nan 8.230 nan 0.000 0.803 80 E N -1.190 119.011 120.200 0.002 0.000 3.892 80 E HA 0.710 5.060 4.350 -0.000 0.000 0.327 80 E C 1.067 177.667 176.600 0.000 0.000 0.690 80 E CA 0.381 56.782 56.400 0.001 0.000 1.780 80 E CB 0.121 29.822 29.700 0.000 0.000 2.148 80 E HN -0.033 nan 8.360 nan 0.000 0.465 81 V N -0.082 119.831 119.914 -0.001 0.000 5.886 81 V HA 0.315 4.435 4.120 -0.000 0.000 0.121 81 V C 0.343 176.436 176.094 -0.003 0.000 1.034 81 V CA -0.419 61.880 62.300 -0.001 0.000 1.307 81 V CB 0.286 32.108 31.823 -0.001 0.000 2.430 81 V HN 0.183 nan 8.190 nan 0.000 0.319 82 R N 0.970 121.469 120.500 -0.003 0.000 2.592 82 R HA 0.360 4.700 4.340 -0.000 0.000 0.439 82 R C -0.186 176.112 176.300 -0.004 0.000 0.995 82 R CA -0.109 55.989 56.100 -0.004 0.000 1.141 82 R CB 0.227 30.525 30.300 -0.003 0.000 1.495 82 R HN 0.765 nan 8.270 nan 0.000 0.579 83 M N -0.389 119.209 119.600 -0.004 0.000 2.156 83 M HA 0.486 4.966 4.480 -0.000 0.000 0.345 83 M C 0.644 176.942 176.300 -0.004 0.000 1.398 83 M CA 0.315 55.613 55.300 -0.003 0.000 1.148 83 M CB 0.855 33.454 32.600 -0.002 0.000 1.663 83 M HN 0.216 nan 8.290 nan 0.000 0.464 84 G N 3.116 111.914 108.800 -0.004 0.000 2.682 84 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.256 84 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.256 84 G C -0.683 174.212 174.900 -0.007 0.000 1.333 84 G CA 0.059 45.156 45.100 -0.004 0.000 0.904 84 G HN 1.096 nan 8.290 nan 0.000 0.569 85 K N 0.485 120.880 120.400 -0.008 0.000 2.154 85 K HA 0.586 4.906 4.320 -0.000 0.000 0.264 85 K C 1.202 177.792 176.600 -0.018 0.000 1.008 85 K CA 0.590 56.870 56.287 -0.013 0.000 0.937 85 K CB 0.424 32.917 32.500 -0.010 0.000 1.002 85 K HN 1.342 nan 8.250 nan 0.000 0.469 86 G N 2.220 111.003 108.800 -0.028 0.000 2.559 86 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.235 86 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.235 86 G C 0.342 175.222 174.900 -0.033 0.000 1.266 86 G CA -0.147 44.932 45.100 -0.035 0.000 0.847 86 G HN 0.758 nan 8.290 nan 0.000 0.583 87 K N 1.160 121.544 120.400 -0.027 0.000 2.148 87 K HA 0.123 4.443 4.320 -0.000 0.000 0.204 87 K C 1.580 178.157 176.600 -0.037 0.000 1.050 87 K CA 1.522 57.795 56.287 -0.023 0.000 0.942 87 K CB -0.705 31.786 32.500 -0.014 0.000 0.724 87 K HN 1.534 nan 8.250 nan 0.000 0.446 88 G N 0.118 108.887 108.800 -0.051 0.000 2.692 88 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.248 88 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.248 88 G C 0.095 174.957 174.900 -0.063 0.000 1.340 88 G CA 0.311 45.367 45.100 -0.074 0.000 0.896 88 G HN 0.588 nan 8.290 nan 0.000 0.570 89 N N -3.498 115.137 118.700 -0.109 0.000 2.967 89 N HA -0.306 4.434 4.740 -0.000 0.000 0.218 89 N C 1.445 176.902 175.510 -0.088 0.000 0.870 89 N CA 1.280 54.226 53.050 -0.174 0.000 1.030 89 N CB -1.255 37.154 38.487 -0.130 0.000 1.027 89 N HN 0.903 nan 8.380 nan 0.000 0.603 90 V N 1.155 121.073 119.914 0.005 0.000 2.231 90 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 90 V C 2.062 178.150 176.094 -0.009 0.000 1.054 90 V CA 2.233 64.547 62.300 0.025 0.000 1.015 90 V CB -0.282 31.588 31.823 0.077 0.000 0.638 90 V HN 0.338 nan 8.190 nan 0.000 0.444 91 E N -0.607 119.589 120.200 -0.007 0.000 2.502 91 E HA 0.192 4.542 4.350 -0.000 0.000 0.194 91 E C 1.465 177.966 176.600 -0.165 0.000 1.062 91 E CA 0.857 57.152 56.400 -0.174 0.000 0.867 91 E CB 0.241 29.614 29.700 -0.545 0.000 0.888 91 E HN 0.639 nan 8.360 nan 0.000 0.510 92 G N 0.566 109.265 108.800 -0.169 0.000 3.226 92 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.270 92 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.270 92 G C -0.283 174.268 174.900 -0.582 0.000 1.592 92 G CA 0.141 45.066 45.100 -0.291 0.000 1.055 92 G HN 0.234 nan 8.290 nan 0.000 0.582 93 Y N -0.710 119.549 120.300 -0.069 0.000 2.677 93 Y HA 0.683 5.233 4.550 -0.000 0.000 0.334 93 Y C 0.477 176.303 175.900 -0.122 0.000 1.154 93 Y CA -0.376 57.665 58.100 -0.097 0.000 1.070 93 Y CB 2.098 40.466 38.460 -0.152 0.000 1.294 93 Y HN 1.116 nan 8.280 nan 0.000 0.475 94 V N -1.763 118.170 119.914 0.032 0.000 3.202 94 V HA 1.033 5.153 4.120 -0.000 0.000 0.306 94 V C -1.406 174.641 176.094 -0.079 0.000 1.283 94 V CA -1.332 60.952 62.300 -0.026 0.000 1.065 94 V CB 1.482 33.320 31.823 0.024 0.000 1.079 94 V HN 1.102 nan 8.190 nan 0.000 0.448 95 A N 0.244 123.050 122.820 -0.023 0.000 2.371 95 A HA 0.775 5.095 4.320 -0.000 0.000 0.311 95 A C -0.504 177.132 177.584 0.087 0.000 1.068 95 A CA -0.655 51.375 52.037 -0.012 0.000 0.744 95 A CB 1.808 20.795 19.000 -0.022 0.000 1.239 95 A HN 1.594 nan 8.150 nan 0.000 0.435 96 V N 3.401 123.365 119.914 0.084 0.000 2.304 96 V HA 0.022 4.142 4.120 -0.000 0.000 0.239 96 V C 0.240 176.419 176.094 0.142 0.000 1.201 96 V CA 0.214 62.631 62.300 0.195 0.000 1.254 96 V CB -0.680 31.229 31.823 0.143 0.000 1.335 96 V HN 0.509 nan 8.190 nan 0.000 0.491 97 V N 6.235 126.238 119.914 0.149 0.000 2.432 97 V HA 0.294 4.414 4.120 -0.000 0.000 0.271 97 V C 0.443 176.574 176.094 0.061 0.000 1.046 97 V CA -0.422 61.922 62.300 0.074 0.000 0.945 97 V CB 0.849 32.703 31.823 0.051 0.000 0.992 97 V HN 0.782 nan 8.190 nan 0.000 0.471 98 K N 5.670 126.092 120.400 0.037 0.000 2.267 98 K HA 0.572 4.892 4.320 -0.000 0.000 0.246 98 K C -2.888 173.717 176.600 0.008 0.000 0.954 98 K CA -2.203 54.098 56.287 0.023 0.000 0.824 98 K CB 1.491 34.007 32.500 0.027 0.000 1.167 98 K HN 0.249 nan 8.250 nan 0.000 0.431 99 P HA -0.113 nan 4.420 nan 0.000 0.264 99 P C 0.679 177.977 177.300 -0.004 0.000 1.179 99 P CA 1.238 64.337 63.100 -0.002 0.000 0.763 99 P CB 0.392 32.090 31.700 -0.004 0.000 0.806 100 G N 1.307 110.104 108.800 -0.005 0.000 2.284 100 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.230 100 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.230 100 G C 0.523 175.413 174.900 -0.016 0.000 1.021 100 G CA 0.011 45.105 45.100 -0.009 0.000 0.619 100 G HN 0.715 nan 8.290 nan 0.000 0.510 101 R N 0.581 121.069 120.500 -0.019 0.000 2.861 101 R HA 0.446 4.786 4.340 -0.000 0.000 0.268 101 R C 0.182 176.461 176.300 -0.035 0.000 1.027 101 R CA 0.623 56.702 56.100 -0.035 0.000 1.163 101 R CB 0.440 30.722 30.300 -0.030 0.000 1.060 101 R HN 0.398 nan 8.270 nan 0.000 0.483 102 V N 5.831 125.714 119.914 -0.053 0.000 2.293 102 V HA 0.138 4.258 4.120 -0.000 0.000 0.275 102 V C 0.454 176.498 176.094 -0.085 0.000 1.021 102 V CA -0.439 61.839 62.300 -0.036 0.000 0.815 102 V CB 1.010 32.822 31.823 -0.018 0.000 1.025 102 V HN 0.831 nan 8.190 nan 0.000 0.448 103 M N 3.850 123.363 119.600 -0.145 0.000 2.102 103 M HA 0.265 4.745 4.480 -0.000 0.000 0.259 103 M C 0.195 176.156 176.300 -0.565 0.000 1.083 103 M CA 2.089 57.119 55.300 -0.449 0.000 1.141 103 M CB -0.071 32.168 32.600 -0.602 0.000 1.318 103 M HN 0.458 nan 8.290 nan 0.000 0.421 104 F N 0.027 120.032 119.950 0.093 0.000 2.575 104 F HA 0.533 5.060 4.527 -0.000 0.000 0.330 104 F C -0.503 175.393 175.800 0.160 0.000 1.056 104 F CA -1.170 56.903 58.000 0.122 0.000 0.964 104 F CB 1.408 40.468 39.000 0.100 0.000 1.258 104 F HN 0.104 nan 8.300 nan 0.000 0.484 105 E N -0.193 120.259 120.200 0.419 0.000 2.522 105 E HA 0.495 4.845 4.350 -0.000 0.000 0.315 105 E C -1.681 175.179 176.600 0.434 0.000 0.917 105 E CA -0.922 55.701 56.400 0.372 0.000 0.796 105 E CB 1.120 31.004 29.700 0.308 0.000 1.323 105 E HN 0.469 nan 8.360 nan 0.000 0.397 106 V N 0.415 120.552 119.914 0.372 0.000 3.403 106 V HA 0.996 5.116 4.120 -0.000 0.000 0.305 106 V C 0.219 176.525 176.094 0.353 0.000 1.060 106 V CA 0.104 62.605 62.300 0.335 0.000 1.053 106 V CB 1.112 33.074 31.823 0.232 0.000 1.198 106 V HN 1.082 nan 8.190 nan 0.000 0.447 107 A N -0.902 122.082 122.820 0.273 0.000 2.586 107 A HA 0.735 5.055 4.320 -0.000 0.000 0.291 107 A C 0.559 178.230 177.584 0.146 0.000 1.062 107 A CA -0.058 52.129 52.037 0.251 0.000 0.666 107 A CB 0.490 19.723 19.000 0.388 0.000 1.281 107 A HN 2.648 nan 8.150 nan 0.000 0.421 108 G N -1.288 107.585 108.800 0.121 0.000 2.187 108 G HA2 0.114 4.074 3.960 -0.000 0.000 0.261 108 G HA3 0.114 4.074 3.960 -0.000 0.000 0.261 108 G C 0.564 175.479 174.900 0.024 0.000 1.000 108 G CA 1.224 46.368 45.100 0.073 0.000 0.718 108 G HN 2.340 nan 8.290 nan 0.000 0.519 109 V N -3.449 116.470 119.914 0.009 0.000 3.141 109 V HA 0.946 5.066 4.120 -0.000 0.000 0.312 109 V C 0.877 176.960 176.094 -0.019 0.000 1.157 109 V CA 0.019 62.270 62.300 -0.082 0.000 1.041 109 V CB 1.264 32.904 31.823 -0.305 0.000 1.071 109 V HN 1.149 nan 8.190 nan 0.000 0.441 110 T N -1.016 113.502 114.554 -0.061 0.000 2.619 110 T HA 0.234 4.584 4.350 -0.000 0.000 0.330 110 T C 0.751 175.442 174.700 -0.015 0.000 1.037 110 T CA 0.917 63.011 62.100 -0.010 0.000 1.005 110 T CB 0.290 69.140 68.868 -0.030 0.000 1.084 110 T HN 0.859 nan 8.240 nan 0.000 0.521 111 E N 0.193 120.388 120.200 -0.008 0.000 2.216 111 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 111 E C 2.302 178.748 176.600 -0.256 0.000 0.973 111 E CA 0.424 56.738 56.400 -0.144 0.000 0.851 111 E CB 0.115 29.863 29.700 0.080 0.000 0.804 111 E HN 0.763 nan 8.360 nan 0.000 0.477 112 E N 1.751 121.880 120.200 -0.119 0.000 2.046 112 E HA -0.204 4.146 4.350 -0.000 0.000 0.190 112 E C 1.938 178.492 176.600 -0.077 0.000 0.982 112 E CA 0.893 57.243 56.400 -0.083 0.000 0.800 112 E CB -0.461 29.227 29.700 -0.019 0.000 0.756 112 E HN 0.308 nan 8.360 nan 0.000 0.449 113 Q N 0.823 120.582 119.800 -0.068 0.000 2.061 113 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 113 Q C 2.292 178.222 176.000 -0.117 0.000 0.984 113 Q CA 1.868 57.666 55.803 -0.009 0.000 0.846 113 Q CB -0.277 28.359 28.738 -0.170 0.000 0.902 113 Q HN 0.407 nan 8.270 nan 0.000 0.421 114 A N 0.793 123.449 122.820 -0.273 0.000 1.898 114 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 114 A C 2.019 179.426 177.584 -0.294 0.000 1.181 114 A CA 1.314 53.176 52.037 -0.292 0.000 0.620 114 A CB -0.515 18.203 19.000 -0.469 0.000 0.819 114 A HN 0.405 nan 8.150 nan 0.000 0.442 115 M N -0.912 118.472 119.600 -0.361 0.000 2.159 115 M HA -0.175 4.305 4.480 -0.000 0.000 0.263 115 M C 1.955 178.161 176.300 -0.156 0.000 1.063 115 M CA 2.317 57.461 55.300 -0.259 0.000 1.110 115 M CB -0.014 32.453 32.600 -0.222 0.000 1.374 115 M HN 0.460 nan 8.290 nan 0.000 0.411 116 E N 0.099 120.204 120.200 -0.159 0.000 2.086 116 E HA 0.002 4.352 4.350 -0.000 0.000 0.190 116 E C 1.771 178.192 176.600 -0.298 0.000 0.975 116 E CA 1.545 57.835 56.400 -0.184 0.000 0.813 116 E CB -0.232 29.378 29.700 -0.151 0.000 0.768 116 E HN 0.510 nan 8.360 nan 0.000 0.457 117 A N 0.751 123.359 122.820 -0.353 0.000 1.877 117 A HA -0.119 4.200 4.320 -0.000 0.000 0.216 117 A C 2.283 179.788 177.584 -0.133 0.000 1.186 117 A CA 1.431 53.308 52.037 -0.268 0.000 0.620 117 A CB -0.791 18.273 19.000 0.108 0.000 0.822 117 A HN 0.338 nan 8.150 nan 0.000 0.443 118 L N -1.221 119.955 121.223 -0.079 0.000 2.093 118 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 118 L C 2.798 179.633 176.870 -0.058 0.000 1.085 118 L CA 1.503 56.316 54.840 -0.046 0.000 0.755 118 L CB -0.494 41.570 42.059 0.007 0.000 0.904 118 L HN 0.463 nan 8.230 nan 0.000 0.435 119 R N 0.522 120.982 120.500 -0.067 0.000 2.073 119 R HA -0.188 4.152 4.340 -0.000 0.000 0.234 119 R C 2.309 178.604 176.300 -0.009 0.000 1.134 119 R CA 1.480 57.550 56.100 -0.051 0.000 0.952 119 R CB -0.046 30.240 30.300 -0.023 0.000 0.850 119 R HN 0.196 nan 8.270 nan 0.000 0.433 120 I N 1.099 121.676 120.570 0.012 0.000 2.179 120 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 120 I C 2.399 178.552 176.117 0.059 0.000 1.088 120 I CA 1.528 62.888 61.300 0.100 0.000 1.357 120 I CB -1.513 36.470 38.000 -0.027 0.000 1.051 120 I HN 0.244 nan 8.210 nan 0.000 0.409 121 A N 0.624 123.401 122.820 -0.071 0.000 2.259 121 A HA 0.015 4.335 4.320 -0.000 0.000 0.212 121 A C 2.354 179.891 177.584 -0.078 0.000 1.178 121 A CA 1.317 53.269 52.037 -0.142 0.000 0.734 121 A CB -1.129 17.673 19.000 -0.331 0.000 0.774 121 A HN 0.477 nan 8.150 nan 0.000 0.481 122 G N -1.294 107.456 108.800 -0.083 0.000 2.396 122 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.214 122 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.214 122 G C 1.395 176.197 174.900 -0.162 0.000 1.166 122 G CA 0.780 45.798 45.100 -0.137 0.000 0.793 122 G HN 0.726 nan 8.290 nan 0.000 0.533 123 H N 1.016 120.080 119.070 -0.010 0.000 2.457 123 H HA 0.027 4.583 4.556 -0.000 0.000 0.294 123 H C 2.080 177.404 175.328 -0.006 0.000 1.064 123 H CA 1.073 57.116 56.048 -0.008 0.000 1.330 123 H CB 0.186 29.939 29.762 -0.016 0.000 1.395 123 H HN 0.248 nan 8.280 nan 0.000 0.541 124 K N 1.009 121.464 120.400 0.092 0.000 2.362 124 K HA 0.039 4.359 4.320 -0.000 0.000 0.200 124 K C 0.873 177.505 176.600 0.053 0.000 1.046 124 K CA 0.333 56.649 56.287 0.048 0.000 0.952 124 K CB 0.080 32.581 32.500 0.001 0.000 0.753 124 K HN 0.256 nan 8.250 nan 0.000 0.466 125 L N 1.137 122.394 121.223 0.057 0.000 2.331 125 L HA 0.201 4.541 4.340 -0.000 0.000 0.275 125 L C -1.531 175.363 176.870 0.040 0.000 1.022 125 L CA -2.061 52.820 54.840 0.068 0.000 0.812 125 L CB 1.326 43.447 42.059 0.105 0.000 1.257 125 L HN -0.226 nan 8.230 nan 0.000 0.435 126 P HA -0.020 nan 4.420 nan 0.000 0.217 126 P C 0.237 177.543 177.300 0.011 0.000 1.151 126 P CA 1.005 64.117 63.100 0.020 0.000 0.828 126 P CB 0.248 31.958 31.700 0.017 0.000 0.788 127 I N 0.071 120.650 120.570 0.014 0.000 2.529 127 I HA 0.071 4.241 4.170 -0.000 0.000 0.284 127 I C 0.960 177.074 176.117 -0.004 0.000 1.082 127 I CA -0.803 60.500 61.300 0.005 0.000 1.406 127 I CB 0.367 38.373 38.000 0.010 0.000 1.405 127 I HN -0.180 nan 8.210 nan 0.000 0.548 128 K N 4.845 125.238 120.400 -0.011 0.000 2.447 128 K HA 0.140 4.460 4.320 -0.000 0.000 0.281 128 K C -0.091 176.500 176.600 -0.014 0.000 1.031 128 K CA 0.088 56.363 56.287 -0.020 0.000 1.019 128 K CB 0.486 32.977 32.500 -0.015 0.000 0.918 128 K HN 0.827 nan 8.250 nan 0.000 0.476 129 T N 0.808 115.348 114.554 -0.023 0.000 2.888 129 T HA 0.485 4.835 4.350 -0.000 0.000 0.288 129 T C -0.917 173.780 174.700 -0.005 0.000 1.063 129 T CA -1.031 61.067 62.100 -0.005 0.000 1.010 129 T CB 1.765 70.641 68.868 0.012 0.000 1.214 129 T HN 0.544 nan 8.240 nan 0.000 0.533 130 K N 0.118 120.527 120.400 0.014 0.000 2.443 130 K HA 0.667 4.987 4.320 -0.000 0.000 0.251 130 K C -1.578 175.047 176.600 0.042 0.000 0.972 130 K CA -1.083 55.215 56.287 0.019 0.000 0.833 130 K CB 1.967 34.478 32.500 0.018 0.000 1.317 130 K HN 0.730 nan 8.250 nan 0.000 0.441 131 I N 2.936 123.536 120.570 0.049 0.000 2.362 131 I HA 0.297 4.467 4.170 -0.000 0.000 0.289 131 I C -0.565 175.617 176.117 0.107 0.000 0.994 131 I CA -1.211 60.139 61.300 0.083 0.000 1.158 131 I CB 1.863 39.904 38.000 0.069 0.000 1.315 131 I HN 0.194 nan 8.210 nan 0.000 0.451 132 V N 6.816 126.808 119.914 0.130 0.000 2.547 132 V HA 0.406 4.526 4.120 -0.000 0.000 0.299 132 V C 1.007 177.207 176.094 0.178 0.000 1.040 132 V CA -0.557 61.817 62.300 0.123 0.000 0.913 132 V CB 1.885 33.755 31.823 0.079 0.000 0.992 132 V HN 0.750 nan 8.190 nan 0.000 0.449 133 R N 1.611 122.197 120.500 0.144 0.000 2.150 133 R HA 0.051 4.391 4.340 -0.000 0.000 0.197 133 R C 1.684 177.926 176.300 -0.097 0.000 1.084 133 R CA 1.689 57.822 56.100 0.055 0.000 0.998 133 R CB 0.014 30.334 30.300 0.033 0.000 0.737 133 R HN 0.648 nan 8.270 nan 0.000 0.503 134 R N -1.559 118.898 120.500 -0.072 0.000 3.643 134 R HA 0.034 4.374 4.340 -0.000 0.000 0.069 134 R C -0.496 175.814 176.300 0.015 0.000 0.766 134 R CA 1.081 57.142 56.100 -0.065 0.000 2.179 134 R CB -0.154 30.047 30.300 -0.166 0.000 1.514 134 R HN 0.417 nan 8.270 nan 0.000 0.455 135 D N -0.523 119.888 120.400 0.019 0.000 3.955 135 D HA -0.230 4.410 4.640 -0.000 0.000 0.142 135 D C 0.279 176.579 176.300 -0.001 0.000 0.877 135 D CA 2.877 56.919 54.000 0.069 0.000 1.100 135 D CB -1.510 39.456 40.800 0.277 0.000 0.533 135 D HN 0.567 nan 8.370 nan 0.000 0.546 136 A N -1.975 120.839 122.820 -0.011 0.000 2.654 136 A HA 0.226 4.546 4.320 -0.000 0.000 0.203 136 A C -0.605 176.899 177.584 -0.133 0.000 1.306 136 A CA -0.387 51.588 52.037 -0.104 0.000 1.041 136 A CB -0.125 18.779 19.000 -0.162 0.000 1.217 136 A HN 0.346 nan 8.150 nan 0.000 0.510 137 Y N 2.535 122.791 120.300 -0.074 0.000 2.828 137 Y HA 0.182 4.732 4.550 -0.000 0.000 0.359 137 Y C 0.659 176.466 175.900 -0.156 0.000 1.258 137 Y CA 0.809 58.856 58.100 -0.090 0.000 1.652 137 Y CB 0.129 38.556 38.460 -0.055 0.000 1.232 137 Y HN 0.375 nan 8.280 nan 0.000 0.513 138 D N 0.750 121.091 120.400 -0.098 0.000 3.351 138 D HA 0.182 4.822 4.640 -0.000 0.000 0.189 138 D C -0.423 175.746 176.300 -0.219 0.000 1.205 138 D CA -0.147 53.722 54.000 -0.218 0.000 1.458 138 D CB 0.533 41.219 40.800 -0.189 0.000 1.026 138 D HN 0.267 nan 8.370 nan 0.000 0.166 139 E N 0.054 120.150 120.200 -0.173 0.000 3.140 139 E HA 0.512 4.862 4.350 -0.000 0.000 0.381 139 E C -1.609 174.928 176.600 -0.105 0.000 0.989 139 E CA -0.042 56.279 56.400 -0.131 0.000 0.728 139 E CB 0.558 30.171 29.700 -0.146 0.000 1.403 139 E HN 0.413 nan 8.360 nan 0.000 0.435 140 A N 3.487 126.255 122.820 -0.088 0.000 5.519 140 A HA 0.742 5.062 4.320 -0.000 0.000 0.158 140 A C -1.032 176.514 177.584 -0.063 0.000 0.860 140 A CA -0.374 51.619 52.037 -0.074 0.000 1.134 140 A CB 0.977 19.928 19.000 -0.081 0.000 2.248 140 A HN 0.362 nan 8.150 nan 0.000 1.056 141 Q N 0.000 119.764 119.800 -0.061 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.772 55.803 -0.052 0.000 1.022 141 Q CB 0.000 28.713 28.738 -0.042 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481