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 2vxz_1_A DATA FIRST_RESID 5 DATA SEQUENCE HSREVLVRLR DILALLADGc KTTSLIQQRL GLSHGRAKAL IYVLEKEGRV DATA SEQUENCE TRVAFGNVAL VcLSXDQYRQ LVDGXIREVE RLVTTNKLKF ISPPRLHDLI DATA SEQUENCE IKDPQARKFF SSIIPIAHRT AIILSFLNHL LKXIYGEPYV KTDETVYLTA DATA SEQUENCE NRK 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.329 175.328 0.002 0.000 0.993 5 H CA 0.000 56.049 56.048 0.001 0.000 1.023 5 H CB 0.000 29.763 29.762 0.001 0.000 1.292 6 S N 0.889 116.678 115.700 0.149 0.000 2.580 6 S HA 0.089 4.559 4.470 0.000 0.000 0.266 6 S C 1.419 176.059 174.600 0.067 0.000 1.354 6 S CA -0.487 57.760 58.200 0.078 0.000 1.008 6 S CB 1.205 64.440 63.200 0.058 0.000 0.898 6 S HN 0.514 nan 8.310 nan 0.000 0.555 7 R N 1.010 121.534 120.500 0.040 0.000 2.083 7 R HA -0.107 4.233 4.340 0.000 0.000 0.237 7 R C 2.277 178.589 176.300 0.020 0.000 1.137 7 R CA 2.021 58.139 56.100 0.028 0.000 0.951 7 R CB -1.309 29.002 30.300 0.019 0.000 0.851 7 R HN 0.898 nan 8.270 nan 0.000 0.434 8 E N 0.150 120.359 120.200 0.016 0.000 2.051 8 E HA -0.089 4.261 4.350 0.000 0.000 0.192 8 E C 1.990 178.585 176.600 -0.009 0.000 0.991 8 E CA 1.028 57.431 56.400 0.004 0.000 0.799 8 E CB -0.096 29.606 29.700 0.004 0.000 0.748 8 E HN 0.031 nan 8.360 nan 0.000 0.449 9 V N 0.823 120.732 119.914 -0.009 0.000 2.358 9 V HA -0.212 3.909 4.120 0.000 0.000 0.246 9 V C 2.477 178.515 176.094 -0.093 0.000 1.047 9 V CA 1.705 63.967 62.300 -0.064 0.000 1.035 9 V CB -0.536 31.240 31.823 -0.079 0.000 0.658 9 V HN 0.348 nan 8.190 nan 0.000 0.452 10 L N -0.296 120.917 121.223 -0.017 0.000 2.012 10 L HA -0.173 4.167 4.340 0.000 0.000 0.210 10 L C 2.392 179.254 176.870 -0.013 0.000 1.073 10 L CA 1.766 56.609 54.840 0.006 0.000 0.748 10 L CB -0.229 41.870 42.059 0.067 0.000 0.891 10 L HN 0.132 nan 8.230 nan 0.000 0.431 11 V N 0.053 119.962 119.914 -0.007 0.000 2.343 11 V HA -0.232 3.888 4.120 0.000 0.000 0.247 11 V C 2.802 178.884 176.094 -0.019 0.000 1.051 11 V CA 1.651 63.946 62.300 -0.008 0.000 1.036 11 V CB -0.766 31.055 31.823 -0.003 0.000 0.654 11 V HN 0.464 nan 8.190 nan 0.000 0.451 12 R N -0.153 120.329 120.500 -0.029 0.000 2.092 12 R HA -0.010 4.331 4.340 0.000 0.000 0.231 12 R C 2.182 178.455 176.300 -0.045 0.000 1.119 12 R CA 1.201 57.280 56.100 -0.034 0.000 0.970 12 R CB -1.035 29.243 30.300 -0.036 0.000 0.864 12 R HN 0.436 nan 8.270 nan 0.000 0.440 13 L N 0.181 121.362 121.223 -0.070 0.000 2.017 13 L HA -0.121 4.219 4.340 0.000 0.000 0.208 13 L C 2.838 179.683 176.870 -0.042 0.000 1.073 13 L CA 1.413 56.208 54.840 -0.075 0.000 0.745 13 L CB -0.432 41.552 42.059 -0.125 0.000 0.894 13 L HN 0.152 nan 8.230 nan 0.000 0.432 14 R N 0.215 120.697 120.500 -0.030 0.000 2.083 14 R HA -0.192 4.148 4.340 0.000 0.000 0.237 14 R C 1.897 178.188 176.300 -0.014 0.000 1.137 14 R CA 2.013 58.104 56.100 -0.015 0.000 0.951 14 R CB -0.139 30.156 30.300 -0.007 0.000 0.851 14 R HN 0.318 nan 8.270 nan 0.000 0.434 15 D N 0.268 120.658 120.400 -0.016 0.000 2.144 15 D HA -0.141 4.499 4.640 0.000 0.000 0.199 15 D C 1.900 178.191 176.300 -0.015 0.000 0.984 15 D CA 1.208 55.200 54.000 -0.014 0.000 0.834 15 D CB -0.111 40.681 40.800 -0.013 0.000 0.955 15 D HN 0.340 nan 8.370 nan 0.000 0.465 16 I N 0.420 120.979 120.570 -0.019 0.000 2.202 16 I HA -0.217 3.954 4.170 0.000 0.000 0.242 16 I C 2.371 178.479 176.117 -0.015 0.000 1.091 16 I CA 0.650 61.940 61.300 -0.018 0.000 1.368 16 I CB -0.136 37.851 38.000 -0.021 0.000 1.058 16 I HN -0.027 nan 8.210 nan 0.000 0.410 17 L N 0.488 121.701 121.223 -0.016 0.000 2.083 17 L HA -0.219 4.121 4.340 0.000 0.000 0.209 17 L C 2.851 179.715 176.870 -0.009 0.000 1.083 17 L CA 1.338 56.171 54.840 -0.012 0.000 0.752 17 L CB -0.753 41.300 42.059 -0.011 0.000 0.899 17 L HN 0.259 nan 8.230 nan 0.000 0.433 18 A N -0.079 122.735 122.820 -0.010 0.000 1.877 18 A HA -0.221 4.099 4.320 0.000 0.000 0.216 18 A C 2.197 179.775 177.584 -0.011 0.000 1.186 18 A CA 1.526 53.558 52.037 -0.009 0.000 0.620 18 A CB -0.688 18.307 19.000 -0.008 0.000 0.822 18 A HN 0.297 nan 8.150 nan 0.000 0.443 19 L N -0.193 121.022 121.223 -0.013 0.000 2.042 19 L HA -0.096 4.244 4.340 0.000 0.000 0.210 19 L C 2.161 179.019 176.870 -0.020 0.000 1.076 19 L CA 1.638 56.468 54.840 -0.017 0.000 0.749 19 L CB -0.455 41.592 42.059 -0.019 0.000 0.893 19 L HN 0.415 nan 8.230 nan 0.000 0.432 20 L N -1.152 120.062 121.223 -0.016 0.000 2.478 20 L HA -0.034 4.306 4.340 0.000 0.000 0.223 20 L C 2.507 179.372 176.870 -0.010 0.000 1.140 20 L CA 0.560 55.392 54.840 -0.013 0.000 0.842 20 L CB -0.804 41.251 42.059 -0.007 0.000 0.953 20 L HN 0.305 nan 8.230 nan 0.000 0.452 21 A N 0.934 123.749 122.820 -0.008 0.000 1.978 21 A HA -0.231 4.089 4.320 0.000 0.000 0.220 21 A C 1.886 179.467 177.584 -0.005 0.000 1.170 21 A CA 1.998 54.033 52.037 -0.005 0.000 0.636 21 A CB -0.402 18.595 19.000 -0.004 0.000 0.810 21 A HN 0.595 nan 8.150 nan 0.000 0.448 22 D N -1.787 118.607 120.400 -0.011 0.000 2.333 22 D HA 0.325 4.965 4.640 0.000 0.000 0.208 22 D C 0.950 177.240 176.300 -0.016 0.000 0.984 22 D CA 1.012 55.006 54.000 -0.011 0.000 0.873 22 D CB 0.147 40.938 40.800 -0.015 0.000 0.935 22 D HN 0.576 nan 8.370 nan 0.000 0.521 23 G N -0.503 108.283 108.800 -0.024 0.000 2.328 23 G HA2 0.152 4.112 3.960 0.000 0.000 0.299 23 G HA3 0.152 4.112 3.960 0.000 0.000 0.299 23 G C -1.012 173.865 174.900 -0.039 0.000 1.435 23 G CA -0.818 44.262 45.100 -0.032 0.000 0.865 23 G HN 0.196 nan 8.290 nan 0.000 0.601 24 c N 0.414 118.996 118.600 -0.030 0.000 2.679 24 c HA 0.558 5.128 4.570 0.000 0.000 0.417 24 c C 0.697 174.753 174.090 -0.056 0.000 1.302 24 c CA 0.135 56.457 56.329 -0.012 0.000 1.973 24 c CB -0.446 42.088 42.510 0.040 0.000 2.715 24 c HN 0.669 nan 8.230 nan 0.000 0.628 25 K N 0.682 121.059 120.400 -0.037 0.000 2.508 25 K HA 0.476 4.797 4.320 0.000 0.000 0.260 25 K C -0.343 176.235 176.600 -0.036 0.000 0.949 25 K CA -0.423 55.827 56.287 -0.062 0.000 0.834 25 K CB 1.841 34.306 32.500 -0.058 0.000 1.365 25 K HN 0.745 nan 8.250 nan 0.000 0.437 26 T N -1.492 113.026 114.554 -0.059 0.000 2.898 26 T HA 0.033 4.384 4.350 0.000 0.000 0.301 26 T C 1.180 175.876 174.700 -0.007 0.000 1.049 26 T CA -0.175 61.908 62.100 -0.028 0.000 1.095 26 T CB 0.876 69.704 68.868 -0.068 0.000 0.976 26 T HN 0.515 nan 8.240 nan 0.000 0.539 27 T N 1.997 116.567 114.554 0.026 0.000 2.737 27 T HA -0.181 4.169 4.350 0.000 0.000 0.269 27 T C 2.365 177.093 174.700 0.047 0.000 1.040 27 T CA 1.913 64.042 62.100 0.048 0.000 1.142 27 T CB -0.739 68.183 68.868 0.090 0.000 0.861 27 T HN 0.917 nan 8.240 nan 0.000 0.456 28 S N 1.707 117.422 115.700 0.026 0.000 2.383 28 S HA -0.077 4.394 4.470 0.000 0.000 0.229 28 S C 1.993 176.584 174.600 -0.014 0.000 1.030 28 S CA 0.883 59.083 58.200 0.001 0.000 1.002 28 S CB -0.704 62.477 63.200 -0.032 0.000 0.829 28 S HN 0.301 nan 8.310 nan 0.000 0.467 29 L N 1.632 122.835 121.223 -0.033 0.000 2.072 29 L HA 0.216 4.556 4.340 0.000 0.000 0.205 29 L C 2.214 179.070 176.870 -0.024 0.000 1.079 29 L CA 1.278 56.093 54.840 -0.041 0.000 0.752 29 L CB -0.706 41.312 42.059 -0.068 0.000 0.906 29 L HN 0.335 nan 8.230 nan 0.000 0.436 30 I N -0.671 119.890 120.570 -0.015 0.000 2.163 30 I HA -0.384 3.787 4.170 0.000 0.000 0.243 30 I C 2.537 178.656 176.117 0.003 0.000 1.085 30 I CA 1.577 62.873 61.300 -0.006 0.000 1.347 30 I CB -0.426 37.573 38.000 -0.001 0.000 1.044 30 I HN 0.381 nan 8.210 nan 0.000 0.408 31 Q N 0.052 119.863 119.800 0.019 0.000 2.077 31 Q HA -0.299 4.041 4.340 0.000 0.000 0.206 31 Q C 2.314 178.323 176.000 0.014 0.000 0.989 31 Q CA 1.801 57.621 55.803 0.028 0.000 0.853 31 Q CB -0.323 28.448 28.738 0.055 0.000 0.907 31 Q HN 0.486 nan 8.270 nan 0.000 0.418 32 Q N 0.589 120.391 119.800 0.005 0.000 2.046 32 Q HA -0.171 4.169 4.340 0.000 0.000 0.200 32 Q C 2.042 178.040 176.000 -0.003 0.000 0.975 32 Q CA 1.292 57.095 55.803 -0.000 0.000 0.836 32 Q CB 0.053 28.788 28.738 -0.006 0.000 0.896 32 Q HN 0.247 nan 8.270 nan 0.000 0.428 33 R N 0.146 120.641 120.500 -0.008 0.000 2.096 33 R HA -0.015 4.325 4.340 0.000 0.000 0.235 33 R C 2.200 178.496 176.300 -0.006 0.000 1.127 33 R CA 0.866 56.960 56.100 -0.010 0.000 0.968 33 R CB -0.327 29.963 30.300 -0.016 0.000 0.861 33 R HN 0.347 nan 8.270 nan 0.000 0.440 34 L N -0.662 120.558 121.223 -0.004 0.000 2.640 34 L HA 0.239 4.580 4.340 0.000 0.000 0.230 34 L C 0.790 177.660 176.870 -0.000 0.000 1.123 34 L CA 0.292 55.130 54.840 -0.003 0.000 0.900 34 L CB 0.138 42.194 42.059 -0.005 0.000 1.146 34 L HN 0.299 nan 8.230 nan 0.000 0.484 35 G N 1.575 110.376 108.800 0.003 0.000 2.246 35 G HA2 -0.277 3.683 3.960 0.000 0.000 0.273 35 G HA3 -0.277 3.683 3.960 0.000 0.000 0.273 35 G C -0.031 174.874 174.900 0.008 0.000 1.055 35 G CA 0.065 45.168 45.100 0.005 0.000 0.851 35 G HN 0.243 nan 8.290 nan 0.000 0.500 36 L N 0.872 122.102 121.223 0.012 0.000 2.343 36 L HA 0.574 4.914 4.340 0.000 0.000 0.275 36 L C 1.447 178.334 176.870 0.029 0.000 1.056 36 L CA -0.414 54.435 54.840 0.015 0.000 0.804 36 L CB 1.486 43.553 42.059 0.013 0.000 1.203 36 L HN 0.423 nan 8.230 nan 0.000 0.440 37 S N -0.888 114.830 115.700 0.029 0.000 2.589 37 S HA -0.039 4.431 4.470 0.000 0.000 0.265 37 S C 0.967 175.620 174.600 0.088 0.000 1.342 37 S CA -0.282 57.949 58.200 0.051 0.000 1.005 37 S CB 0.696 63.918 63.200 0.037 0.000 0.909 37 S HN 0.701 nan 8.310 nan 0.000 0.555 38 H N 2.052 121.118 119.070 -0.006 0.000 2.319 38 H HA -0.039 4.517 4.556 0.000 0.000 0.297 38 H C 2.164 177.489 175.328 -0.006 0.000 1.097 38 H CA 2.265 58.309 56.048 -0.006 0.000 1.285 38 H CB -0.973 28.785 29.762 -0.006 0.000 1.368 38 H HN 0.773 nan 8.280 nan 0.000 0.495 39 G N 0.183 108.952 108.800 -0.052 0.000 2.421 39 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 39 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 39 G C 1.862 176.705 174.900 -0.094 0.000 1.171 39 G CA 0.753 45.781 45.100 -0.119 0.000 0.775 39 G HN 0.379 nan 8.290 nan 0.000 0.543 40 R N 0.484 120.958 120.500 -0.043 0.000 2.081 40 R HA -0.003 4.337 4.340 0.000 0.000 0.235 40 R C 3.053 179.332 176.300 -0.035 0.000 1.131 40 R CA 1.181 57.263 56.100 -0.030 0.000 0.960 40 R CB -0.435 29.858 30.300 -0.013 0.000 0.856 40 R HN 0.358 nan 8.270 nan 0.000 0.436 41 A N 1.636 124.437 122.820 -0.032 0.000 1.877 41 A HA -0.193 4.127 4.320 0.000 0.000 0.216 41 A C 1.956 179.513 177.584 -0.044 0.000 1.186 41 A CA 1.423 53.447 52.037 -0.023 0.000 0.620 41 A CB -0.297 18.710 19.000 0.012 0.000 0.822 41 A HN 0.202 nan 8.150 nan 0.000 0.443 42 K N -0.457 119.875 120.400 -0.112 0.000 2.097 42 K HA -0.064 4.256 4.320 0.000 0.000 0.206 42 K C 2.304 178.882 176.600 -0.035 0.000 1.049 42 K CA 1.086 57.305 56.287 -0.114 0.000 0.933 42 K CB -0.307 32.037 32.500 -0.260 0.000 0.717 42 K HN 0.455 nan 8.250 nan 0.000 0.442 43 A N 1.370 124.166 122.820 -0.040 0.000 1.898 43 A HA -0.104 4.216 4.320 0.000 0.000 0.216 43 A C 2.122 179.750 177.584 0.073 0.000 1.181 43 A CA 1.130 53.178 52.037 0.018 0.000 0.620 43 A CB -0.515 18.479 19.000 -0.010 0.000 0.819 43 A HN 0.138 nan 8.150 nan 0.000 0.442 44 L N -0.727 120.506 121.223 0.016 0.000 2.093 44 L HA -0.128 4.212 4.340 0.000 0.000 0.208 44 L C 2.405 179.277 176.870 0.002 0.000 1.085 44 L CA 1.065 55.899 54.840 -0.009 0.000 0.755 44 L CB -0.424 41.615 42.059 -0.033 0.000 0.904 44 L HN 0.350 nan 8.230 nan 0.000 0.435 45 I N -1.484 119.098 120.570 0.021 0.000 2.315 45 I HA -0.332 3.838 4.170 0.000 0.000 0.248 45 I C 2.511 178.659 176.117 0.051 0.000 1.117 45 I CA 1.244 62.559 61.300 0.024 0.000 1.404 45 I CB -0.323 37.693 38.000 0.026 0.000 1.071 45 I HN 0.188 nan 8.210 nan 0.000 0.419 46 Y N 1.302 121.580 120.300 -0.036 0.000 2.128 46 Y HA -0.269 4.281 4.550 0.000 0.000 0.284 46 Y C 2.421 178.310 175.900 -0.019 0.000 1.154 46 Y CA 1.719 59.803 58.100 -0.027 0.000 1.149 46 Y CB -0.510 37.932 38.460 -0.030 0.000 0.976 46 Y HN -0.112 nan 8.280 nan 0.000 0.505 47 V N 0.554 120.426 119.914 -0.070 0.000 2.287 47 V HA -0.344 3.776 4.120 0.000 0.000 0.248 47 V C 2.523 178.529 176.094 -0.146 0.000 1.053 47 V CA 2.136 64.351 62.300 -0.143 0.000 1.027 47 V CB -0.825 30.967 31.823 -0.052 0.000 0.646 47 V HN 0.465 nan 8.190 nan 0.000 0.447 48 L N -0.352 120.813 121.223 -0.096 0.000 2.083 48 L HA -0.223 4.117 4.340 0.000 0.000 0.209 48 L C 2.579 179.397 176.870 -0.086 0.000 1.083 48 L CA 1.958 56.755 54.840 -0.073 0.000 0.752 48 L CB -0.540 41.491 42.059 -0.046 0.000 0.899 48 L HN 0.419 nan 8.230 nan 0.000 0.433 49 E N 0.115 120.248 120.200 -0.112 0.000 2.077 49 E HA -0.212 4.138 4.350 0.000 0.000 0.193 49 E C 2.155 178.661 176.600 -0.155 0.000 0.989 49 E CA 0.947 57.281 56.400 -0.110 0.000 0.800 49 E CB 0.242 29.889 29.700 -0.088 0.000 0.746 49 E HN 0.236 nan 8.360 nan 0.000 0.452 50 K N 0.552 120.788 120.400 -0.273 0.000 2.147 50 K HA -0.135 4.185 4.320 0.000 0.000 0.205 50 K C 1.745 178.265 176.600 -0.133 0.000 1.049 50 K CA 1.057 57.193 56.287 -0.253 0.000 0.936 50 K CB -0.080 32.184 32.500 -0.394 0.000 0.722 50 K HN 0.292 nan 8.250 nan 0.000 0.446 51 E N -0.401 119.736 120.200 -0.105 0.000 2.511 51 E HA -0.009 4.341 4.350 0.000 0.000 0.196 51 E C 0.752 177.328 176.600 -0.041 0.000 1.066 51 E CA 0.340 56.709 56.400 -0.052 0.000 0.871 51 E CB 0.076 29.760 29.700 -0.026 0.000 0.863 51 E HN 0.469 nan 8.360 nan 0.000 0.520 52 G N 1.674 110.444 108.800 -0.050 0.000 2.162 52 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 52 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 52 G C 1.035 175.921 174.900 -0.024 0.000 0.976 52 G CA 0.351 45.431 45.100 -0.033 0.000 0.655 52 G HN 0.113 nan 8.290 nan 0.000 0.533 53 R N -0.447 120.038 120.500 -0.026 0.000 2.210 53 R HA 0.316 4.656 4.340 0.000 0.000 0.203 53 R C 1.347 177.639 176.300 -0.013 0.000 1.010 53 R CA 1.465 57.555 56.100 -0.017 0.000 1.008 53 R CB -0.298 29.992 30.300 -0.017 0.000 0.923 53 R HN 1.153 nan 8.270 nan 0.000 0.469 54 V N -2.957 116.946 119.914 -0.018 0.000 3.130 54 V HA 0.694 4.815 4.120 0.000 0.000 0.310 54 V C -0.606 175.481 176.094 -0.011 0.000 1.158 54 V CA -0.813 61.482 62.300 -0.009 0.000 1.029 54 V CB 2.484 34.302 31.823 -0.008 0.000 1.057 54 V HN -0.052 nan 8.190 nan 0.000 0.436 55 T N 1.681 116.233 114.554 -0.003 0.000 2.876 55 T HA 0.623 4.974 4.350 0.000 0.000 0.289 55 T C -0.538 174.156 174.700 -0.010 0.000 1.014 55 T CA -0.603 61.490 62.100 -0.011 0.000 0.986 55 T CB 1.558 70.416 68.868 -0.015 0.000 1.021 55 T HN 0.796 nan 8.240 nan 0.000 0.458 56 R N 1.527 122.020 120.500 -0.012 0.000 2.255 56 R HA 0.636 4.976 4.340 0.000 0.000 0.326 56 R C -1.061 175.215 176.300 -0.041 0.000 0.986 56 R CA -0.657 55.439 56.100 -0.006 0.000 0.847 56 R CB 1.315 31.624 30.300 0.015 0.000 1.111 56 R HN 0.336 nan 8.270 nan 0.000 0.452 57 V N 2.766 122.644 119.914 -0.060 0.000 2.409 57 V HA 0.370 4.490 4.120 0.000 0.000 0.291 57 V C 0.248 176.332 176.094 -0.017 0.000 1.020 57 V CA -1.009 61.208 62.300 -0.138 0.000 0.848 57 V CB 1.599 33.159 31.823 -0.438 0.000 0.990 57 V HN 0.906 nan 8.190 nan 0.000 0.430 58 A N 4.726 127.537 122.820 -0.015 0.000 2.488 58 A HA 0.545 4.865 4.320 0.000 0.000 0.249 58 A C -0.658 176.954 177.584 0.046 0.000 1.083 58 A CA 0.287 52.335 52.037 0.018 0.000 0.768 58 A CB -0.281 18.708 19.000 -0.019 0.000 1.017 58 A HN 0.842 nan 8.150 nan 0.000 0.496 59 F N 3.334 123.211 119.950 -0.122 0.000 2.660 59 F HA 0.494 5.022 4.527 0.000 0.000 0.352 59 F C 0.968 176.476 175.800 -0.487 0.000 1.257 59 F CA 0.825 58.664 58.000 -0.269 0.000 1.200 59 F CB 0.403 39.436 39.000 0.055 0.000 1.473 59 F HN 1.250 nan 8.300 nan 0.000 0.561 60 G N 3.649 111.885 108.800 -0.939 0.000 2.536 60 G HA2 -0.411 3.549 3.960 0.000 0.000 0.280 60 G HA3 -0.411 3.549 3.960 0.000 0.000 0.280 60 G C 0.731 175.566 174.900 -0.108 0.000 1.152 60 G CA 0.540 45.364 45.100 -0.460 0.000 0.970 60 G HN 0.572 nan 8.290 nan 0.000 0.549 61 N N 0.394 119.105 118.700 0.019 0.000 2.353 61 N HA 0.340 5.080 4.740 0.000 0.000 0.185 61 N C 0.780 176.346 175.510 0.093 0.000 1.098 61 N CA 0.496 53.579 53.050 0.055 0.000 0.872 61 N CB 0.925 39.450 38.487 0.063 0.000 0.970 61 N HN 0.834 nan 8.380 nan 0.000 0.467 62 V N -1.583 118.426 119.914 0.159 0.000 2.834 62 V HA 0.857 4.977 4.120 0.000 0.000 0.313 62 V C -0.381 175.815 176.094 0.170 0.000 1.060 62 V CA -1.108 61.296 62.300 0.173 0.000 0.989 62 V CB 1.484 33.445 31.823 0.230 0.000 1.041 62 V HN -0.057 nan 8.190 nan 0.000 0.459 63 A N 4.055 126.954 122.820 0.131 0.000 2.318 63 A HA 0.809 5.129 4.320 0.000 0.000 0.324 63 A C -0.615 177.036 177.584 0.112 0.000 1.170 63 A CA -0.763 51.342 52.037 0.113 0.000 0.810 63 A CB 0.797 19.842 19.000 0.075 0.000 1.198 63 A HN 0.984 nan 8.150 nan 0.000 0.484 64 L N 2.720 124.018 121.223 0.124 0.000 2.292 64 L HA 0.417 4.757 4.340 0.000 0.000 0.284 64 L C -0.529 176.379 176.870 0.063 0.000 1.065 64 L CA -0.697 54.203 54.840 0.101 0.000 0.806 64 L CB 1.671 43.826 42.059 0.160 0.000 1.175 64 L HN 0.447 nan 8.230 nan 0.000 0.431 65 V N 2.556 122.496 119.914 0.044 0.000 2.383 65 V HA 0.340 4.460 4.120 0.000 0.000 0.275 65 V C -0.170 175.945 176.094 0.035 0.000 1.036 65 V CA -0.389 61.929 62.300 0.030 0.000 0.889 65 V CB 1.173 33.007 31.823 0.018 0.000 0.985 65 V HN 0.824 nan 8.190 nan 0.000 0.459 66 c N 4.666 123.289 118.600 0.038 0.000 2.712 66 c HA 0.466 5.036 4.570 0.000 0.000 0.308 66 c C 1.481 175.591 174.090 0.033 0.000 1.201 66 c CA -0.767 55.593 56.329 0.052 0.000 1.554 66 c CB 2.014 44.586 42.510 0.104 0.000 2.117 66 c HN 0.883 nan 8.230 nan 0.000 0.480 67 L N 1.673 122.914 121.223 0.031 0.000 2.291 67 L HA 0.041 4.381 4.340 0.000 0.000 0.214 67 L C 1.147 178.032 176.870 0.025 0.000 1.120 67 L CA 1.198 56.050 54.840 0.020 0.000 0.799 67 L CB -0.452 41.617 42.059 0.016 0.000 0.925 67 L HN 0.937 nan 8.230 nan 0.000 0.446 71 Q N -0.262 119.585 119.800 0.079 0.000 2.119 71 Q HA -0.162 4.178 4.340 0.000 0.000 0.201 71 Q C 1.963 178.015 176.000 0.087 0.000 0.972 71 Q CA 1.208 57.051 55.803 0.066 0.000 0.847 71 Q CB 0.054 28.828 28.738 0.059 0.000 0.903 71 Q HN 0.380 nan 8.270 nan 0.000 0.433 72 Y N 1.004 121.318 120.300 0.024 0.000 2.145 72 Y HA -0.211 4.339 4.550 0.000 0.000 0.286 72 Y C 2.078 178.006 175.900 0.046 0.000 1.145 72 Y CA 1.911 60.033 58.100 0.037 0.000 1.148 72 Y CB -0.089 38.403 38.460 0.053 0.000 0.981 72 Y HN 0.002 nan 8.280 nan 0.000 0.507 73 R N -0.057 120.433 120.500 -0.017 0.000 2.096 73 R HA -0.199 4.141 4.340 0.000 0.000 0.235 73 R C 2.320 178.549 176.300 -0.119 0.000 1.127 73 R CA 1.864 57.902 56.100 -0.104 0.000 0.968 73 R CB -0.370 29.947 30.300 0.028 0.000 0.861 73 R HN 0.535 nan 8.270 nan 0.000 0.440 74 Q N 0.403 120.166 119.800 -0.061 0.000 2.084 74 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 74 Q C 2.184 178.151 176.000 -0.055 0.000 0.978 74 Q CA 1.241 57.017 55.803 -0.045 0.000 0.844 74 Q CB -0.156 28.575 28.738 -0.012 0.000 0.898 74 Q HN 0.215 nan 8.270 nan 0.000 0.426 75 L N 0.076 121.248 121.223 -0.086 0.000 2.017 75 L HA -0.181 4.159 4.340 0.000 0.000 0.208 75 L C 2.148 178.956 176.870 -0.103 0.000 1.073 75 L CA 1.344 56.140 54.840 -0.074 0.000 0.745 75 L CB -0.372 41.611 42.059 -0.126 0.000 0.894 75 L HN -0.000 nan 8.230 nan 0.000 0.432 76 V N -0.038 119.716 119.914 -0.266 0.000 2.287 76 V HA -0.325 3.795 4.120 0.000 0.000 0.248 76 V C 2.278 178.319 176.094 -0.088 0.000 1.053 76 V CA 2.054 64.234 62.300 -0.199 0.000 1.027 76 V CB -0.848 30.783 31.823 -0.321 0.000 0.646 76 V HN 0.495 nan 8.190 nan 0.000 0.447 77 D N 0.515 120.858 120.400 -0.096 0.000 2.123 77 D HA -0.065 4.575 4.640 0.000 0.000 0.196 77 D C 1.385 177.636 176.300 -0.082 0.000 0.992 77 D CA 1.375 55.331 54.000 -0.074 0.000 0.833 77 D CB -0.603 40.156 40.800 -0.068 0.000 0.954 77 D HN 0.505 nan 8.370 nan 0.000 0.455 81 R N 1.649 122.113 120.500 -0.060 0.000 2.105 81 R HA -0.118 4.222 4.340 0.000 0.000 0.239 81 R C 1.768 178.034 176.300 -0.058 0.000 1.135 81 R CA 1.449 57.503 56.100 -0.078 0.000 0.967 81 R CB -0.087 30.136 30.300 -0.129 0.000 0.861 81 R HN 0.371 nan 8.270 nan 0.000 0.442 82 E N 0.373 120.534 120.200 -0.064 0.000 2.047 82 E HA -0.126 4.224 4.350 0.000 0.000 0.191 82 E C 2.223 178.903 176.600 0.132 0.000 0.987 82 E CA 1.032 57.446 56.400 0.024 0.000 0.799 82 E CB -0.231 29.519 29.700 0.083 0.000 0.752 82 E HN 0.112 nan 8.360 nan 0.000 0.449 83 V N 1.977 122.003 119.914 0.186 0.000 2.287 83 V HA -0.252 3.868 4.120 0.000 0.000 0.248 83 V C 2.210 178.371 176.094 0.111 0.000 1.053 83 V CA 1.933 64.329 62.300 0.159 0.000 1.027 83 V CB -0.491 31.430 31.823 0.164 0.000 0.646 83 V HN 0.262 nan 8.190 nan 0.000 0.447 84 E N -0.310 119.935 120.200 0.075 0.000 2.150 84 E HA -0.225 4.125 4.350 0.000 0.000 0.193 84 E C 2.400 179.026 176.600 0.043 0.000 0.985 84 E CA 0.934 57.373 56.400 0.067 0.000 0.814 84 E CB -0.172 29.543 29.700 0.024 0.000 0.752 84 E HN 0.490 nan 8.360 nan 0.000 0.466 85 R N 1.094 121.608 120.500 0.024 0.000 2.073 85 R HA -0.123 4.217 4.340 0.000 0.000 0.234 85 R C 2.353 178.663 176.300 0.017 0.000 1.134 85 R CA 0.983 57.089 56.100 0.010 0.000 0.952 85 R CB -0.158 30.137 30.300 -0.007 0.000 0.850 85 R HN 0.131 nan 8.270 nan 0.000 0.433 86 L N 0.146 121.388 121.223 0.032 0.000 2.083 86 L HA -0.144 4.196 4.340 0.000 0.000 0.209 86 L C 2.430 179.303 176.870 0.005 0.000 1.083 86 L CA 0.793 55.645 54.840 0.021 0.000 0.752 86 L CB -0.318 41.760 42.059 0.032 0.000 0.899 86 L HN 0.088 nan 8.230 nan 0.000 0.433 87 V N -0.579 119.348 119.914 0.023 0.000 2.358 87 V HA -0.260 3.860 4.120 0.000 0.000 0.246 87 V C 2.548 178.638 176.094 -0.006 0.000 1.047 87 V CA 2.301 64.604 62.300 0.004 0.000 1.035 87 V CB -0.564 31.293 31.823 0.057 0.000 0.658 87 V HN 0.468 nan 8.190 nan 0.000 0.452 88 T N 0.208 114.768 114.554 0.010 0.000 2.737 88 T HA -0.179 4.171 4.350 0.000 0.000 0.265 88 T C 2.025 176.720 174.700 -0.008 0.000 1.038 88 T CA 2.163 64.265 62.100 0.003 0.000 1.144 88 T CB -0.494 68.378 68.868 0.007 0.000 0.866 88 T HN 0.765 nan 8.240 nan 0.000 0.434 89 T N 0.958 115.507 114.554 -0.008 0.000 2.833 89 T HA -0.049 4.301 4.350 0.000 0.000 0.269 89 T C 1.597 176.286 174.700 -0.019 0.000 1.054 89 T CA 0.933 63.026 62.100 -0.011 0.000 1.135 89 T CB -0.249 68.614 68.868 -0.009 0.000 0.869 89 T HN 0.297 nan 8.240 nan 0.000 0.466 90 N N 1.234 119.917 118.700 -0.028 0.000 2.280 90 N HA 0.108 4.848 4.740 0.000 0.000 0.192 90 N C -0.295 175.183 175.510 -0.053 0.000 1.109 90 N CA 0.002 53.026 53.050 -0.043 0.000 0.855 90 N CB 0.148 38.601 38.487 -0.058 0.000 0.974 90 N HN 0.514 nan 8.380 nan 0.000 0.482 91 K N 0.926 121.301 120.400 -0.042 0.000 3.077 91 K HA -0.159 4.161 4.320 0.000 0.000 0.264 91 K C -0.550 176.010 176.600 -0.066 0.000 1.008 91 K CA 0.438 56.702 56.287 -0.039 0.000 0.740 91 K CB -1.664 30.821 32.500 -0.025 0.000 1.273 91 K HN 0.304 nan 8.250 nan 0.000 0.477 92 L N 1.040 122.203 121.223 -0.101 0.000 2.331 92 L HA 0.114 4.455 4.340 0.000 0.000 0.278 92 L C 1.474 178.258 176.870 -0.144 0.000 1.106 92 L CA -0.364 54.364 54.840 -0.188 0.000 0.824 92 L CB 0.650 42.556 42.059 -0.256 0.000 1.142 92 L HN 0.048 nan 8.230 nan 0.000 0.443 93 K N 3.492 123.820 120.400 -0.121 0.000 2.361 93 K HA 0.213 4.533 4.320 0.000 0.000 0.194 93 K C -0.219 176.432 176.600 0.085 0.000 1.032 93 K CA 0.420 56.713 56.287 0.009 0.000 1.048 93 K CB 0.245 32.807 32.500 0.103 0.000 0.842 93 K HN 0.524 nan 8.250 nan 0.000 0.526 94 F N -1.552 118.352 119.950 -0.076 0.000 2.686 94 F HA 0.691 5.218 4.527 0.000 0.000 0.311 94 F C -1.161 174.601 175.800 -0.063 0.000 1.128 94 F CA -1.595 56.358 58.000 -0.078 0.000 0.946 94 F CB 1.265 40.249 39.000 -0.028 0.000 1.336 94 F HN -0.226 nan 8.300 nan 0.000 0.457 95 I N 1.761 122.374 120.570 0.071 0.000 2.841 95 I HA 0.661 4.831 4.170 0.000 0.000 0.298 95 I C -1.417 174.848 176.117 0.247 0.000 1.304 95 I CA -0.359 60.953 61.300 0.021 0.000 1.019 95 I CB 2.408 40.350 38.000 -0.096 0.000 1.282 95 I HN 1.041 nan 8.210 nan 0.000 0.432 96 S N 4.696 120.526 115.700 0.216 0.000 2.632 96 S HA 0.650 5.120 4.470 0.000 0.000 0.289 96 S C -2.560 172.154 174.600 0.190 0.000 1.115 96 S CA -1.323 57.033 58.200 0.259 0.000 0.889 96 S CB 2.047 65.377 63.200 0.217 0.000 1.116 96 S HN 0.399 nan 8.310 nan 0.000 0.486 97 P HA 0.034 nan 4.420 nan 0.000 0.215 97 P C -1.678 175.701 177.300 0.132 0.000 1.153 97 P CA 1.442 64.631 63.100 0.149 0.000 0.853 97 P CB -1.166 30.626 31.700 0.153 0.000 0.788 98 P HA -0.063 nan 4.420 nan 0.000 0.217 98 P C 1.492 178.868 177.300 0.126 0.000 1.151 98 P CA 1.472 64.645 63.100 0.121 0.000 0.828 98 P CB -0.287 31.470 31.700 0.096 0.000 0.788 99 R N -0.969 119.593 120.500 0.103 0.000 2.096 99 R HA -0.094 4.246 4.340 0.000 0.000 0.235 99 R C 2.182 178.504 176.300 0.038 0.000 1.127 99 R CA 0.975 57.113 56.100 0.062 0.000 0.968 99 R CB -1.204 29.121 30.300 0.042 0.000 0.861 99 R HN 0.156 nan 8.270 nan 0.000 0.440 100 L N 0.345 121.599 121.223 0.051 0.000 2.056 100 L HA -0.188 4.152 4.340 0.000 0.000 0.207 100 L C 2.312 179.184 176.870 0.004 0.000 1.078 100 L CA 1.886 56.737 54.840 0.019 0.000 0.749 100 L CB -0.804 41.272 42.059 0.028 0.000 0.901 100 L HN 0.247 nan 8.230 nan 0.000 0.433 101 H N -0.929 118.121 119.070 -0.033 0.000 2.319 101 H HA -0.232 4.324 4.556 0.000 0.000 0.297 101 H C 1.731 177.038 175.328 -0.035 0.000 1.097 101 H CA 2.251 58.273 56.048 -0.045 0.000 1.285 101 H CB 0.080 29.838 29.762 -0.007 0.000 1.368 101 H HN 0.480 nan 8.280 nan 0.000 0.495 102 D N 0.028 120.418 120.400 -0.017 0.000 2.117 102 D HA -0.108 4.532 4.640 0.000 0.000 0.197 102 D C 2.658 178.901 176.300 -0.095 0.000 0.987 102 D CA 0.824 54.786 54.000 -0.063 0.000 0.829 102 D CB -0.131 40.678 40.800 0.016 0.000 0.961 102 D HN 0.344 nan 8.370 nan 0.000 0.460 103 L N -0.047 121.135 121.223 -0.068 0.000 2.093 103 L HA -0.109 4.231 4.340 0.000 0.000 0.208 103 L C 2.395 179.222 176.870 -0.071 0.000 1.085 103 L CA 0.579 55.385 54.840 -0.057 0.000 0.755 103 L CB -0.288 41.748 42.059 -0.038 0.000 0.904 103 L HN 0.154 nan 8.230 nan 0.000 0.435 104 I N 0.462 120.960 120.570 -0.121 0.000 2.163 104 I HA -0.302 3.868 4.170 0.000 0.000 0.240 104 I C 2.444 178.490 176.117 -0.118 0.000 1.081 104 I CA 1.661 62.892 61.300 -0.116 0.000 1.353 104 I CB -0.244 37.610 38.000 -0.244 0.000 1.054 104 I HN 0.258 nan 8.210 nan 0.000 0.407 105 I N -1.557 118.870 120.570 -0.238 0.000 2.676 105 I HA -0.163 4.007 4.170 0.000 0.000 0.259 105 I C 2.039 178.094 176.117 -0.104 0.000 1.194 105 I CA 1.411 62.592 61.300 -0.199 0.000 1.473 105 I CB -0.462 37.351 38.000 -0.311 0.000 1.096 105 I HN 0.113 nan 8.210 nan 0.000 0.443 106 K N 0.896 121.245 120.400 -0.085 0.000 2.418 106 K HA 0.022 4.343 4.320 0.000 0.000 0.195 106 K C -0.173 176.413 176.600 -0.024 0.000 1.035 106 K CA 0.374 56.634 56.287 -0.046 0.000 1.003 106 K CB -0.066 32.410 32.500 -0.039 0.000 0.793 106 K HN 0.402 nan 8.250 nan 0.000 0.494 107 D N 0.596 120.987 120.400 -0.016 0.000 2.392 107 D HA 0.119 4.759 4.640 0.000 0.000 0.228 107 D C -2.013 174.301 176.300 0.022 0.000 1.074 107 D CA -2.397 51.607 54.000 0.006 0.000 0.838 107 D CB 1.822 42.633 40.800 0.018 0.000 1.067 107 D HN -0.244 nan 8.370 nan 0.000 0.511 108 P HA -0.223 nan 4.420 nan 0.000 0.216 108 P C 1.143 178.470 177.300 0.045 0.000 1.153 108 P CA 1.111 64.225 63.100 0.023 0.000 0.858 108 P CB 0.181 31.889 31.700 0.014 0.000 0.789 109 Q N -0.493 119.334 119.800 0.045 0.000 2.016 109 Q HA -0.162 4.178 4.340 0.000 0.000 0.200 109 Q C 2.069 178.139 176.000 0.117 0.000 0.978 109 Q CA 1.897 57.734 55.803 0.056 0.000 0.833 109 Q CB -0.731 28.019 28.738 0.020 0.000 0.895 109 Q HN 0.086 nan 8.270 nan 0.000 0.427 110 A N 1.231 124.136 122.820 0.141 0.000 1.902 110 A HA -0.221 4.099 4.320 0.000 0.000 0.217 110 A C 2.161 179.958 177.584 0.354 0.000 1.181 110 A CA 1.583 53.795 52.037 0.292 0.000 0.623 110 A CB -0.704 18.447 19.000 0.253 0.000 0.818 110 A HN 0.445 nan 8.150 nan 0.000 0.443 111 R N -0.181 120.429 120.500 0.183 0.000 2.073 111 R HA -0.172 4.169 4.340 0.000 0.000 0.234 111 R C 2.332 178.712 176.300 0.133 0.000 1.134 111 R CA 1.941 58.120 56.100 0.130 0.000 0.952 111 R CB -0.280 30.043 30.300 0.038 0.000 0.850 111 R HN 0.571 nan 8.270 nan 0.000 0.433 112 K N -0.418 120.051 120.400 0.113 0.000 2.032 112 K HA -0.212 4.108 4.320 0.000 0.000 0.209 112 K C 1.977 178.639 176.600 0.103 0.000 1.048 112 K CA 1.755 58.094 56.287 0.086 0.000 0.927 112 K CB -0.326 32.218 32.500 0.073 0.000 0.712 112 K HN 0.127 nan 8.250 nan 0.000 0.441 113 F N 0.672 120.617 119.950 -0.007 0.000 2.051 113 F HA -0.152 4.375 4.527 0.000 0.000 0.296 113 F C 1.706 177.424 175.800 -0.137 0.000 1.122 113 F CA 1.573 59.510 58.000 -0.104 0.000 1.201 113 F CB -0.559 38.334 39.000 -0.179 0.000 0.978 113 F HN -0.023 nan 8.300 nan 0.000 0.472 114 F N 0.632 120.544 119.950 -0.064 0.000 2.186 114 F HA -0.162 4.365 4.527 0.000 0.000 0.299 114 F C 2.873 178.554 175.800 -0.199 0.000 1.090 114 F CA 1.463 59.357 58.000 -0.177 0.000 1.307 114 F CB -0.921 38.091 39.000 0.020 0.000 1.019 114 F HN 0.118 nan 8.300 nan 0.000 0.489 115 S N -0.909 114.810 115.700 0.032 0.000 2.481 115 S HA -0.131 4.340 4.470 0.000 0.000 0.231 115 S C 1.847 176.393 174.600 -0.089 0.000 0.996 115 S CA 0.832 59.016 58.200 -0.027 0.000 0.942 115 S CB -0.874 62.321 63.200 -0.009 0.000 0.768 115 S HN 0.357 nan 8.310 nan 0.000 0.520 116 S N 0.571 116.183 115.700 -0.146 0.000 2.603 116 S HA 0.284 4.754 4.470 0.000 0.000 0.220 116 S C 1.372 175.839 174.600 -0.222 0.000 0.967 116 S CA 0.042 58.142 58.200 -0.167 0.000 0.920 116 S CB -0.606 62.497 63.200 -0.161 0.000 0.773 116 S HN 0.628 nan 8.310 nan 0.000 0.529 117 I N -0.220 120.187 120.570 -0.271 0.000 3.300 117 I HA 0.527 4.697 4.170 0.000 0.000 0.279 117 I C 0.525 176.506 176.117 -0.227 0.000 1.172 117 I CA 0.211 61.349 61.300 -0.270 0.000 1.431 117 I CB 0.514 38.301 38.000 -0.355 0.000 1.240 117 I HN 0.283 nan 8.210 nan 0.000 0.453 118 I N 0.213 120.645 120.570 -0.230 0.000 2.841 118 I HA 0.350 4.520 4.170 0.000 0.000 0.298 118 I C -2.783 173.234 176.117 -0.165 0.000 1.304 118 I CA -2.020 59.123 61.300 -0.262 0.000 1.019 118 I CB 2.646 40.314 38.000 -0.553 0.000 1.282 118 I HN -0.250 nan 8.210 nan 0.000 0.432 119 P HA 0.165 nan 4.420 nan 0.000 0.262 119 P C -0.194 177.076 177.300 -0.051 0.000 1.199 119 P CA 0.466 63.526 63.100 -0.066 0.000 0.763 119 P CB 0.546 32.222 31.700 -0.040 0.000 0.790 120 I N 3.051 123.614 120.570 -0.012 0.000 4.439 120 I HA 0.174 4.344 4.170 0.000 0.000 0.331 120 I C 1.779 177.970 176.117 0.123 0.000 1.345 120 I CA 0.353 61.691 61.300 0.065 0.000 1.193 120 I CB 0.136 38.170 38.000 0.057 0.000 1.221 120 I HN 0.270 nan 8.210 nan 0.000 0.429 121 A N 0.133 122.932 122.820 -0.035 0.000 1.908 121 A HA -0.114 4.207 4.320 0.000 0.000 0.218 121 A C 0.860 178.313 177.584 -0.217 0.000 1.181 121 A CA 1.391 53.303 52.037 -0.209 0.000 0.627 121 A CB -0.593 18.150 19.000 -0.429 0.000 0.818 121 A HN 0.434 nan 8.150 nan 0.000 0.445 122 H N -1.544 117.601 119.070 0.124 0.000 2.492 122 H HA 0.385 4.941 4.556 0.000 0.000 0.345 122 H C -0.267 175.035 175.328 -0.045 0.000 1.136 122 H CA -0.718 55.377 56.048 0.077 0.000 1.202 122 H CB 0.944 30.718 29.762 0.020 0.000 1.524 122 H HN 0.283 nan 8.280 nan 0.000 0.506 123 R N 2.329 122.835 120.500 0.010 0.000 2.612 123 R HA 0.103 4.443 4.340 0.000 0.000 0.273 123 R C -0.267 175.954 176.300 -0.131 0.000 1.376 123 R CA -0.210 55.701 56.100 -0.315 0.000 1.171 123 R CB -0.379 29.810 30.300 -0.185 0.000 1.151 123 R HN 0.718 nan 8.270 nan 0.000 0.560 124 T N -0.432 114.048 114.554 -0.122 0.000 2.936 124 T HA 0.440 4.790 4.350 0.000 0.000 0.282 124 T C 1.419 176.093 174.700 -0.043 0.000 1.003 124 T CA -0.393 61.676 62.100 -0.052 0.000 1.005 124 T CB 1.842 70.696 68.868 -0.022 0.000 1.097 124 T HN 0.381 nan 8.240 nan 0.000 0.532 125 A N 0.788 123.599 122.820 -0.015 0.000 1.908 125 A HA -0.001 4.320 4.320 0.000 0.000 0.218 125 A C 2.229 179.830 177.584 0.028 0.000 1.181 125 A CA 1.507 53.548 52.037 0.007 0.000 0.627 125 A CB -1.181 17.825 19.000 0.009 0.000 0.818 125 A HN 0.871 nan 8.150 nan 0.000 0.445 126 I N -1.119 119.465 120.570 0.024 0.000 2.142 126 I HA -0.239 3.931 4.170 0.000 0.000 0.240 126 I C 2.350 178.521 176.117 0.089 0.000 1.078 126 I CA 1.470 62.800 61.300 0.051 0.000 1.343 126 I CB -0.245 37.767 38.000 0.021 0.000 1.046 126 I HN 0.365 nan 8.210 nan 0.000 0.405 127 I N 0.610 121.203 120.570 0.038 0.000 2.394 127 I HA -0.219 3.952 4.170 0.000 0.000 0.251 127 I C 2.184 178.381 176.117 0.133 0.000 1.136 127 I CA 1.535 62.876 61.300 0.067 0.000 1.425 127 I CB -0.217 37.763 38.000 -0.034 0.000 1.079 127 I HN 0.091 nan 8.210 nan 0.000 0.425 128 L N -0.815 120.441 121.223 0.056 0.000 2.046 128 L HA -0.205 4.135 4.340 0.000 0.000 0.208 128 L C 2.634 179.592 176.870 0.148 0.000 1.077 128 L CA 1.605 56.494 54.840 0.083 0.000 0.747 128 L CB -0.829 41.253 42.059 0.039 0.000 0.896 128 L HN 0.245 nan 8.230 nan 0.000 0.432 129 S N -0.336 115.457 115.700 0.154 0.000 2.368 129 S HA -0.217 4.253 4.470 0.000 0.000 0.225 129 S C 1.959 176.707 174.600 0.248 0.000 1.030 129 S CA 1.149 59.452 58.200 0.171 0.000 0.999 129 S CB -0.315 62.968 63.200 0.138 0.000 0.844 129 S HN 0.398 nan 8.310 nan 0.000 0.459 130 F N 1.965 122.014 119.950 0.166 0.000 2.075 130 F HA -0.002 4.526 4.527 0.001 0.000 0.297 130 F C 1.835 177.837 175.800 0.336 0.000 1.113 130 F CA 1.623 59.797 58.000 0.289 0.000 1.218 130 F CB -0.366 38.774 39.000 0.233 0.000 0.984 130 F HN 0.177 nan 8.300 nan 0.000 0.472 131 L N 0.191 121.632 121.223 0.362 0.000 2.141 131 L HA -0.214 4.126 4.340 0.000 0.000 0.209 131 L C 2.170 179.091 176.870 0.085 0.000 1.094 131 L CA 1.484 56.439 54.840 0.192 0.000 0.763 131 L CB -0.904 41.267 42.059 0.186 0.000 0.908 131 L HN 0.262 nan 8.230 nan 0.000 0.437 132 N N -0.128 118.644 118.700 0.120 0.000 2.120 132 N HA -0.266 4.474 4.740 0.000 0.000 0.188 132 N C 1.939 177.454 175.510 0.009 0.000 1.024 132 N CA 1.477 54.589 53.050 0.103 0.000 0.852 132 N CB -0.081 38.509 38.487 0.172 0.000 1.003 132 N HN 0.304 nan 8.380 nan 0.000 0.424 133 H N -0.750 118.260 119.070 -0.099 0.000 2.353 133 H HA -0.045 4.512 4.556 0.000 0.000 0.300 133 H C 1.877 177.003 175.328 -0.336 0.000 1.090 133 H CA 1.595 57.483 56.048 -0.267 0.000 1.327 133 H CB -0.378 29.108 29.762 -0.460 0.000 1.383 133 H HN 0.242 nan 8.280 nan 0.000 0.508 134 L N 0.121 121.240 121.223 -0.174 0.000 2.017 134 L HA -0.113 4.227 4.340 0.000 0.000 0.208 134 L C 2.099 178.860 176.870 -0.182 0.000 1.073 134 L CA 1.508 56.304 54.840 -0.074 0.000 0.745 134 L CB -0.753 41.370 42.059 0.105 0.000 0.894 134 L HN 0.398 nan 8.230 nan 0.000 0.432 135 L N -0.761 120.324 121.223 -0.231 0.000 2.083 135 L HA -0.174 4.166 4.340 0.000 0.000 0.209 135 L C 1.738 178.286 176.870 -0.535 0.000 1.083 135 L CA 0.817 55.427 54.840 -0.383 0.000 0.752 135 L CB -0.509 41.159 42.059 -0.653 0.000 0.899 135 L HN 0.221 nan 8.230 nan 0.000 0.433 139 Y N 2.081 122.346 120.300 -0.060 0.000 2.500 139 Y HA 0.609 5.159 4.550 0.000 0.000 0.246 139 Y C 1.339 177.300 175.900 0.101 0.000 1.146 139 Y CA 0.242 58.361 58.100 0.033 0.000 1.230 139 Y CB 0.612 39.119 38.460 0.079 0.000 1.214 139 Y HN 0.252 nan 8.280 nan 0.000 0.526 140 G N 0.658 109.554 108.800 0.159 0.000 2.693 140 G HA2 -0.214 3.746 3.960 0.000 0.000 0.226 140 G HA3 -0.214 3.746 3.960 0.000 0.000 0.226 140 G C -0.610 174.455 174.900 0.274 0.000 1.354 140 G CA -0.879 44.314 45.100 0.155 0.000 0.873 140 G HN 0.021 nan 8.290 nan 0.000 0.562 141 E N 1.829 122.138 120.200 0.183 0.000 2.413 141 E HA 0.263 4.614 4.350 0.000 0.000 0.263 141 E C -1.586 175.077 176.600 0.104 0.000 1.015 141 E CA -0.678 55.816 56.400 0.157 0.000 0.916 141 E CB 0.493 30.239 29.700 0.076 0.000 0.947 141 E HN 0.440 nan 8.360 nan 0.000 0.440 142 P HA -0.038 nan 4.420 nan 0.000 0.274 142 P C 0.296 177.509 177.300 -0.145 0.000 1.231 142 P CA -0.092 62.720 63.100 -0.479 0.000 0.790 142 P CB 0.567 31.735 31.700 -0.887 0.000 0.951 143 Y N 2.487 122.649 120.300 -0.230 0.000 2.220 143 Y HA -0.004 4.546 4.550 0.000 0.000 0.291 143 Y C 0.498 176.315 175.900 -0.139 0.000 1.129 143 Y CA 1.192 59.212 58.100 -0.134 0.000 1.161 143 Y CB -0.029 38.372 38.460 -0.099 0.000 0.997 143 Y HN 0.001 nan 8.280 nan 0.000 0.522 144 V N 2.113 121.875 119.914 -0.254 0.000 2.370 144 V HA 0.225 4.345 4.120 0.000 0.000 0.283 144 V C 0.212 176.175 176.094 -0.218 0.000 1.023 144 V CA -0.560 61.565 62.300 -0.292 0.000 0.857 144 V CB 1.688 33.380 31.823 -0.218 0.000 0.985 144 V HN 0.135 nan 8.190 nan 0.000 0.443 145 K N 1.482 121.774 120.400 -0.181 0.000 2.365 145 K HA 0.128 4.448 4.320 0.000 0.000 0.195 145 K C 0.818 177.367 176.600 -0.084 0.000 1.079 145 K CA 0.382 56.592 56.287 -0.128 0.000 0.979 145 K CB 0.627 33.064 32.500 -0.105 0.000 0.929 145 K HN 0.820 nan 8.250 nan 0.000 0.523 146 T N -0.563 113.941 114.554 -0.083 0.000 2.867 146 T HA 0.318 4.668 4.350 0.000 0.000 0.282 146 T C -0.243 174.431 174.700 -0.043 0.000 1.000 146 T CA -0.777 61.290 62.100 -0.054 0.000 1.042 146 T CB 1.590 70.425 68.868 -0.055 0.000 0.973 146 T HN 0.086 nan 8.240 nan 0.000 0.465 147 D N 0.589 120.975 120.400 -0.023 0.000 4.352 147 D HA -0.206 4.434 4.640 0.000 0.000 0.135 147 D C 0.091 176.392 176.300 0.002 0.000 0.758 147 D CA 1.570 55.564 54.000 -0.010 0.000 1.133 147 D CB -0.997 39.794 40.800 -0.015 0.000 0.571 147 D HN 0.963 nan 8.370 nan 0.000 0.555 148 E N 1.936 122.138 120.200 0.004 0.000 2.229 148 E HA 0.396 4.747 4.350 0.000 0.000 0.283 148 E C -0.435 176.169 176.600 0.007 0.000 1.030 148 E CA -0.094 56.322 56.400 0.026 0.000 0.836 148 E CB 0.647 30.370 29.700 0.040 0.000 1.068 148 E HN 0.382 nan 8.360 nan 0.000 0.401 149 T N 0.663 115.233 114.554 0.027 0.000 2.884 149 T HA 0.338 4.688 4.350 0.000 0.000 0.298 149 T C 0.015 174.696 174.700 -0.031 0.000 0.998 149 T CA -0.834 61.237 62.100 -0.048 0.000 1.124 149 T CB 1.116 69.978 68.868 -0.009 0.000 0.931 149 T HN 0.135 nan 8.240 nan 0.000 0.531 150 V N 3.558 123.378 119.914 -0.157 0.000 2.531 150 V HA 0.402 4.522 4.120 0.000 0.000 0.301 150 V C -1.160 174.833 176.094 -0.169 0.000 1.034 150 V CA -1.070 61.217 62.300 -0.022 0.000 0.865 150 V CB 0.993 32.836 31.823 0.032 0.000 0.995 150 V HN 0.892 nan 8.190 nan 0.000 0.424 151 Y N 4.029 124.393 120.300 0.107 0.000 2.360 151 Y HA 0.611 5.161 4.550 0.000 0.000 0.337 151 Y C 0.175 176.060 175.900 -0.024 0.000 1.039 151 Y CA -0.787 57.341 58.100 0.046 0.000 1.109 151 Y CB 1.657 40.116 38.460 -0.003 0.000 1.201 151 Y HN 0.437 nan 8.280 nan 0.000 0.458 152 L N 3.089 124.366 121.223 0.090 0.000 2.281 152 L HA 0.187 4.527 4.340 0.000 0.000 0.285 152 L C 1.290 178.100 176.870 -0.100 0.000 1.074 152 L CA -0.282 54.556 54.840 -0.003 0.000 0.817 152 L CB 1.191 43.219 42.059 -0.051 0.000 1.168 152 L HN 0.872 nan 8.230 nan 0.000 0.434 153 T N -1.098 113.337 114.554 -0.198 0.000 2.915 153 T HA -0.141 4.209 4.350 0.000 0.000 0.269 153 T C 1.722 176.450 174.700 0.047 0.000 1.071 153 T CA 0.806 62.743 62.100 -0.271 0.000 1.132 153 T CB -0.007 68.722 68.868 -0.231 0.000 0.878 153 T HN 0.657 nan 8.240 nan 0.000 0.479 154 A N 2.317 125.153 122.820 0.026 0.000 2.131 154 A HA -0.064 4.256 4.320 0.000 0.000 0.220 154 A C 2.009 179.645 177.584 0.086 0.000 1.158 154 A CA 1.263 53.330 52.037 0.049 0.000 0.665 154 A CB -0.677 18.328 19.000 0.009 0.000 0.795 154 A HN 0.508 nan 8.150 nan 0.000 0.460 155 N N -0.306 118.472 118.700 0.130 0.000 2.314 155 N HA 0.018 4.758 4.740 0.000 0.000 0.200 155 N C 0.460 176.098 175.510 0.213 0.000 1.135 155 N CA -0.033 53.109 53.050 0.153 0.000 0.835 155 N CB -0.338 38.241 38.487 0.154 0.000 0.989 155 N HN 0.507 nan 8.380 nan 0.000 0.478 156 R N 2.165 122.833 120.500 0.279 0.000 2.481 156 R HA -0.105 4.235 4.340 0.000 0.000 0.291 156 R C 0.100 176.419 176.300 0.032 0.000 0.934 156 R CA 0.845 57.035 56.100 0.149 0.000 1.116 156 R CB 0.028 30.406 30.300 0.130 0.000 0.895 156 R HN 0.232 nan 8.270 nan 0.000 0.410 157 K N 0.000 120.373 120.400 -0.045 0.000 2.780 157 K HA 0.000 4.320 4.320 0.000 0.000 0.191 157 K CA 0.000 56.263 56.287 -0.041 0.000 0.838 157 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543