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 1hgx_1_B DATA FIRST_RESID 7 DATA SEQUENCE MDDLERVLYN QDDIQKRIRE LAAELTEFYE DKNPVMICVL TGAVFFYTDL DATA SEQUENCE LKHLDFQLEP DYIICXXXXX XXXXXXXXIS KDLKTNIEGR HVLVVEDIID DATA SEQUENCE TGLTMYQLLN NLQMRKPASL KVCTLCDKDI GKKAYDVPID YCGFVVENRY DATA SEQUENCE IIGYGFDFHN KYRNLPVIGI LKESVYT 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.305 176.300 0.008 0.000 1.140 7 M CA 0.000 55.324 55.300 0.040 0.000 0.988 7 M CB 0.000 32.624 32.600 0.041 0.000 1.302 8 D N 0.514 120.928 120.400 0.022 0.000 2.224 8 D HA -0.027 4.601 4.640 -0.020 0.000 0.205 8 D C 1.355 177.641 176.300 -0.023 0.000 0.965 8 D CA 1.514 55.515 54.000 0.002 0.000 0.852 8 D CB -0.453 40.357 40.800 0.016 0.000 0.947 8 D HN 0.731 nan 8.370 nan 0.000 0.494 9 D N -0.846 119.538 120.400 -0.026 0.000 2.347 9 D HA 0.073 4.701 4.640 -0.020 0.000 0.215 9 D C 0.592 176.784 176.300 -0.179 0.000 0.976 9 D CA -0.078 53.867 54.000 -0.093 0.000 0.884 9 D CB 0.146 40.904 40.800 -0.068 0.000 0.915 9 D HN 0.347 nan 8.370 nan 0.000 0.526 10 L N 1.431 122.563 121.223 -0.151 0.000 2.319 10 L HA 0.063 4.391 4.340 -0.020 0.000 0.280 10 L C 1.432 178.237 176.870 -0.107 0.000 1.099 10 L CA 0.136 54.885 54.840 -0.152 0.000 0.828 10 L CB 1.167 43.160 42.059 -0.110 0.000 1.150 10 L HN -0.180 nan 8.230 nan 0.000 0.442 11 E N 5.280 125.416 120.200 -0.107 0.000 2.028 11 E HA -0.020 4.318 4.350 -0.020 0.000 0.190 11 E C -0.158 176.396 176.600 -0.077 0.000 0.984 11 E CA 0.726 57.075 56.400 -0.084 0.000 0.800 11 E CB 0.342 29.996 29.700 -0.077 0.000 0.758 11 E HN 0.714 nan 8.360 nan 0.000 0.448 12 R N -1.227 119.222 120.500 -0.085 0.000 2.712 12 R HA 0.424 4.752 4.340 -0.020 0.000 0.272 12 R C -1.487 174.752 176.300 -0.103 0.000 1.032 12 R CA -0.852 55.196 56.100 -0.087 0.000 0.874 12 R CB 1.215 31.462 30.300 -0.089 0.000 1.256 12 R HN -0.099 nan 8.270 nan 0.000 0.468 13 V N 2.877 122.726 119.914 -0.108 0.000 2.465 13 V HA 0.197 4.305 4.120 -0.020 0.000 0.279 13 V C 1.232 177.196 176.094 -0.217 0.000 1.045 13 V CA -0.417 61.807 62.300 -0.127 0.000 0.938 13 V CB 1.325 33.092 31.823 -0.093 0.000 0.986 13 V HN 0.663 nan 8.190 nan 0.000 0.467 14 L N 4.059 125.106 121.223 -0.293 0.000 2.200 14 L HA 0.240 4.568 4.340 -0.020 0.000 0.200 14 L C -0.345 175.945 176.870 -0.967 0.000 1.072 14 L CA 0.935 55.418 54.840 -0.594 0.000 0.787 14 L CB 0.108 41.844 42.059 -0.537 0.000 0.957 14 L HN 0.525 nan 8.230 nan 0.000 0.459 15 Y N -0.285 119.868 120.300 -0.246 0.000 2.470 15 Y HA 0.250 4.787 4.550 -0.022 0.000 0.341 15 Y C -0.183 175.606 175.900 -0.183 0.000 1.021 15 Y CA -1.877 56.049 58.100 -0.290 0.000 1.025 15 Y CB 0.946 39.022 38.460 -0.640 0.000 1.266 15 Y HN 0.049 nan 8.280 nan 0.000 0.448 16 N N -0.105 118.608 118.700 0.023 0.000 2.405 16 N HA 0.201 4.929 4.740 -0.020 0.000 0.269 16 N C 0.816 176.341 175.510 0.026 0.000 1.249 16 N CA -0.583 52.479 53.050 0.019 0.000 0.974 16 N CB 0.646 39.145 38.487 0.020 0.000 1.204 16 N HN 0.587 nan 8.380 nan 0.000 0.565 17 Q N -0.563 119.257 119.800 0.034 0.000 2.124 17 Q HA -0.151 4.176 4.340 -0.020 0.000 0.202 17 Q C 0.595 176.619 176.000 0.039 0.000 0.977 17 Q CA 1.829 57.652 55.803 0.033 0.000 0.850 17 Q CB -0.412 28.365 28.738 0.065 0.000 0.901 17 Q HN 0.694 nan 8.270 nan 0.000 0.429 18 D N -0.081 120.349 120.400 0.049 0.000 2.117 18 D HA -0.146 4.481 4.640 -0.020 0.000 0.198 18 D C 1.120 177.462 176.300 0.070 0.000 0.982 18 D CA 1.283 55.315 54.000 0.055 0.000 0.828 18 D CB -0.041 40.789 40.800 0.050 0.000 0.967 18 D HN 0.348 nan 8.370 nan 0.000 0.464 19 D N 1.051 121.505 120.400 0.090 0.000 2.097 19 D HA -0.094 4.534 4.640 -0.020 0.000 0.195 19 D C 2.357 178.777 176.300 0.201 0.000 0.989 19 D CA 0.481 54.573 54.000 0.153 0.000 0.827 19 D CB -0.337 40.576 40.800 0.189 0.000 0.966 19 D HN 0.276 nan 8.370 nan 0.000 0.456 20 I N 0.871 121.514 120.570 0.122 0.000 2.127 20 I HA -0.276 3.882 4.170 -0.020 0.000 0.241 20 I C 2.437 178.590 176.117 0.060 0.000 1.075 20 I CA 1.026 62.383 61.300 0.095 0.000 1.334 20 I CB -0.238 37.641 38.000 -0.201 0.000 1.040 20 I HN -0.065 nan 8.210 nan 0.000 0.405 21 Q N 0.723 120.547 119.800 0.040 0.000 2.124 21 Q HA -0.222 4.106 4.340 -0.020 0.000 0.202 21 Q C 2.127 178.127 176.000 -0.001 0.000 0.977 21 Q CA 1.414 57.241 55.803 0.040 0.000 0.850 21 Q CB -0.424 28.351 28.738 0.062 0.000 0.901 21 Q HN 0.500 nan 8.270 nan 0.000 0.429 22 K N 0.503 120.914 120.400 0.020 0.000 2.025 22 K HA -0.172 4.136 4.320 -0.020 0.000 0.207 22 K C 2.116 178.695 176.600 -0.035 0.000 1.049 22 K CA 1.118 57.405 56.287 -0.001 0.000 0.933 22 K CB 0.085 32.604 32.500 0.032 0.000 0.714 22 K HN -0.113 nan 8.250 nan 0.000 0.438 23 R N 1.227 121.710 120.500 -0.029 0.000 2.075 23 R HA 0.007 4.335 4.340 -0.020 0.000 0.232 23 R C 2.021 178.255 176.300 -0.110 0.000 1.126 23 R CA 1.350 57.363 56.100 -0.144 0.000 0.963 23 R CB -0.494 29.568 30.300 -0.397 0.000 0.858 23 R HN 0.301 nan 8.270 nan 0.000 0.435 24 I N -0.142 120.403 120.570 -0.042 0.000 2.286 24 I HA -0.260 3.898 4.170 -0.020 0.000 0.248 24 I C 2.302 178.318 176.117 -0.169 0.000 1.115 24 I CA 1.345 62.643 61.300 -0.003 0.000 1.392 24 I CB -0.185 37.869 38.000 0.089 0.000 1.065 24 I HN 0.146 nan 8.210 nan 0.000 0.418 25 R N 0.627 120.968 120.500 -0.265 0.000 2.075 25 R HA -0.147 4.181 4.340 -0.020 0.000 0.232 25 R C 2.179 178.392 176.300 -0.145 0.000 1.126 25 R CA 1.312 57.217 56.100 -0.324 0.000 0.963 25 R CB -0.124 30.027 30.300 -0.247 0.000 0.858 25 R HN 0.402 nan 8.270 nan 0.000 0.435 26 E N 0.232 120.376 120.200 -0.094 0.000 2.077 26 E HA -0.194 4.144 4.350 -0.020 0.000 0.193 26 E C 1.986 178.572 176.600 -0.024 0.000 0.989 26 E CA 1.058 57.429 56.400 -0.048 0.000 0.800 26 E CB -0.093 29.578 29.700 -0.049 0.000 0.746 26 E HN 0.297 nan 8.360 nan 0.000 0.452 27 L N 0.628 121.835 121.223 -0.027 0.000 2.046 27 L HA -0.188 4.140 4.340 -0.020 0.000 0.208 27 L C 2.605 179.462 176.870 -0.021 0.000 1.077 27 L CA 0.953 55.798 54.840 0.008 0.000 0.747 27 L CB -0.465 41.625 42.059 0.052 0.000 0.896 27 L HN 0.158 nan 8.230 nan 0.000 0.432 28 A N -0.023 122.775 122.820 -0.037 0.000 1.902 28 A HA -0.196 4.112 4.320 -0.020 0.000 0.217 28 A C 2.513 180.122 177.584 0.042 0.000 1.181 28 A CA 1.785 53.817 52.037 -0.008 0.000 0.623 28 A CB -0.677 18.319 19.000 -0.007 0.000 0.818 28 A HN 0.419 nan 8.150 nan 0.000 0.443 29 A N -0.678 122.158 122.820 0.026 0.000 1.902 29 A HA -0.170 4.138 4.320 -0.020 0.000 0.217 29 A C 2.023 179.646 177.584 0.064 0.000 1.181 29 A CA 1.719 53.785 52.037 0.048 0.000 0.623 29 A CB -0.496 18.520 19.000 0.027 0.000 0.818 29 A HN 0.638 nan 8.150 nan 0.000 0.443 30 E N -0.301 119.935 120.200 0.060 0.000 2.072 30 E HA -0.134 4.204 4.350 -0.020 0.000 0.191 30 E C 1.970 178.625 176.600 0.091 0.000 0.985 30 E CA 0.998 57.458 56.400 0.100 0.000 0.801 30 E CB -0.172 29.624 29.700 0.160 0.000 0.750 30 E HN 0.645 nan 8.360 nan 0.000 0.452 31 L N 0.213 121.440 121.223 0.006 0.000 2.046 31 L HA -0.164 4.164 4.340 -0.020 0.000 0.208 31 L C 2.595 179.604 176.870 0.232 0.000 1.077 31 L CA 1.290 56.168 54.840 0.063 0.000 0.747 31 L CB -0.533 41.532 42.059 0.010 0.000 0.896 31 L HN 0.173 nan 8.230 nan 0.000 0.432 32 T N -1.029 113.650 114.554 0.209 0.000 2.759 32 T HA -0.235 4.103 4.350 -0.020 0.000 0.269 32 T C 1.754 176.447 174.700 -0.012 0.000 1.042 32 T CA 1.512 63.715 62.100 0.171 0.000 1.140 32 T CB -0.139 68.864 68.868 0.225 0.000 0.864 32 T HN 0.221 nan 8.240 nan 0.000 0.455 33 E N 0.267 120.491 120.200 0.040 0.000 2.085 33 E HA -0.098 4.240 4.350 -0.020 0.000 0.194 33 E C 1.589 178.181 176.600 -0.013 0.000 0.994 33 E CA 1.117 57.527 56.400 0.016 0.000 0.801 33 E CB -0.301 29.435 29.700 0.060 0.000 0.743 33 E HN 0.568 nan 8.360 nan 0.000 0.453 34 F N -1.511 118.329 119.950 -0.184 0.000 2.317 34 F HA 0.059 4.573 4.527 -0.021 0.000 0.290 34 F C 1.177 176.673 175.800 -0.506 0.000 1.075 34 F CA 0.748 58.535 58.000 -0.355 0.000 1.380 34 F CB 0.026 38.757 39.000 -0.447 0.000 1.093 34 F HN 0.015 nan 8.300 nan 0.000 0.524 35 Y N 0.175 120.338 120.300 -0.228 0.000 2.500 35 Y HA 0.103 4.642 4.550 -0.019 0.000 0.270 35 Y C 2.224 177.599 175.900 -0.876 0.000 1.134 35 Y CA 0.544 58.374 58.100 -0.450 0.000 1.293 35 Y CB -0.731 37.653 38.460 -0.127 0.000 1.063 35 Y HN 0.143 nan 8.280 nan 0.000 0.534 36 E N 1.079 120.716 120.200 -0.938 0.000 2.108 36 E HA -0.276 4.062 4.350 -0.020 0.000 0.203 36 E C 1.113 177.354 176.600 -0.598 0.000 1.022 36 E CA 1.895 57.611 56.400 -1.140 0.000 0.823 36 E CB -0.096 29.282 29.700 -0.536 0.000 0.744 36 E HN 0.627 nan 8.360 nan 0.000 0.456 37 D N -1.042 119.110 120.400 -0.412 0.000 2.339 37 D HA -0.039 4.589 4.640 -0.020 0.000 0.217 37 D C 0.888 177.053 176.300 -0.225 0.000 1.050 37 D CA 0.172 54.016 54.000 -0.260 0.000 0.856 37 D CB 0.122 40.778 40.800 -0.240 0.000 0.922 37 D HN 0.172 nan 8.370 nan 0.000 0.518 38 K N 0.631 120.878 120.400 -0.255 0.000 2.358 38 K HA 0.037 4.345 4.320 -0.020 0.000 0.197 38 K C 0.373 177.001 176.600 0.048 0.000 1.025 38 K CA -0.263 55.934 56.287 -0.150 0.000 1.104 38 K CB 0.066 32.340 32.500 -0.376 0.000 0.855 38 K HN 0.034 nan 8.250 nan 0.000 0.531 39 N N 2.266 120.998 118.700 0.055 0.000 2.686 39 N HA -0.109 4.619 4.740 -0.020 0.000 0.261 39 N C -2.523 173.066 175.510 0.133 0.000 1.001 39 N CA -0.323 52.793 53.050 0.110 0.000 0.764 39 N CB -0.135 38.398 38.487 0.077 0.000 0.898 39 N HN 0.097 nan 8.380 nan 0.000 0.544 40 P HA 0.098 nan 4.420 nan 0.000 0.272 40 P C -0.243 177.086 177.300 0.048 0.000 1.240 40 P CA -0.299 62.879 63.100 0.131 0.000 0.791 40 P CB 0.989 32.700 31.700 0.019 0.000 0.978 41 V N 3.435 123.367 119.914 0.030 0.000 2.364 41 V HA 0.192 4.300 4.120 -0.020 0.000 0.272 41 V C 0.774 176.841 176.094 -0.045 0.000 1.036 41 V CA -0.182 62.113 62.300 -0.008 0.000 0.880 41 V CB 0.486 32.308 31.823 -0.003 0.000 0.991 41 V HN 0.461 nan 8.190 nan 0.000 0.460 42 M N 6.448 126.013 119.600 -0.057 0.000 2.111 42 M HA 0.467 4.935 4.480 -0.020 0.000 0.351 42 M C -0.466 175.825 176.300 -0.016 0.000 1.214 42 M CA -0.034 55.245 55.300 -0.036 0.000 1.120 42 M CB 0.782 33.360 32.600 -0.037 0.000 1.443 42 M HN 0.417 nan 8.290 nan 0.000 0.429 43 I N 2.275 122.803 120.570 -0.070 0.000 2.396 43 I HA 0.131 4.289 4.170 -0.020 0.000 0.289 43 I C 0.258 176.218 176.117 -0.263 0.000 1.056 43 I CA -0.330 60.859 61.300 -0.186 0.000 1.365 43 I CB 1.045 38.982 38.000 -0.106 0.000 1.407 43 I HN 0.647 nan 8.210 nan 0.000 0.509 44 C N 7.911 126.854 119.300 -0.594 0.000 2.285 44 C HA 0.451 4.899 4.460 -0.020 0.000 0.335 44 C C 0.377 175.219 174.990 -0.246 0.000 1.267 44 C CA -0.464 58.158 59.018 -0.660 0.000 1.762 44 C CB 0.127 27.059 27.740 -1.347 0.000 2.365 44 C HN 0.569 nan 8.230 nan 0.000 0.527 45 V N 9.043 128.891 119.914 -0.110 0.000 2.370 45 V HA 0.165 4.273 4.120 -0.020 0.000 0.257 45 V C 0.578 176.666 176.094 -0.010 0.000 1.064 45 V CA 0.159 62.441 62.300 -0.030 0.000 0.975 45 V CB -0.053 31.776 31.823 0.009 0.000 1.067 45 V HN 0.758 nan 8.190 nan 0.000 0.485 46 L N 4.551 125.778 121.223 0.007 0.000 2.452 46 L HA 0.219 4.547 4.340 -0.020 0.000 0.267 46 L C 1.628 178.500 176.870 0.004 0.000 1.188 46 L CA 0.141 54.986 54.840 0.008 0.000 0.821 46 L CB 1.120 43.183 42.059 0.007 0.000 1.102 46 L HN 0.794 nan 8.230 nan 0.000 0.470 47 T N -3.224 111.329 114.554 -0.001 0.000 3.022 47 T HA 0.047 4.385 4.350 -0.020 0.000 0.250 47 T C 1.623 176.318 174.700 -0.008 0.000 1.060 47 T CA 0.326 62.424 62.100 -0.004 0.000 1.013 47 T CB 0.282 69.146 68.868 -0.008 0.000 0.982 47 T HN 0.725 nan 8.240 nan 0.000 0.508 48 G N 1.736 110.524 108.800 -0.020 0.000 2.442 48 G HA2 0.016 3.964 3.960 -0.020 0.000 0.219 48 G HA3 0.016 3.964 3.960 -0.020 0.000 0.219 48 G C 1.702 176.556 174.900 -0.077 0.000 1.141 48 G CA 0.597 45.654 45.100 -0.071 0.000 0.763 48 G HN 0.699 nan 8.290 nan 0.000 0.554 49 A N 0.088 122.915 122.820 0.012 0.000 2.209 49 A HA 0.300 4.608 4.320 -0.020 0.000 0.212 49 A C 2.430 180.118 177.584 0.174 0.000 1.158 49 A CA 1.110 53.212 52.037 0.109 0.000 0.742 49 A CB -0.216 18.869 19.000 0.142 0.000 0.790 49 A HN 0.225 nan 8.150 nan 0.000 0.472 50 V N -0.965 119.027 119.914 0.129 0.000 2.278 50 V HA -0.322 3.786 4.120 -0.020 0.000 0.251 50 V C 2.216 178.457 176.094 0.244 0.000 1.062 50 V CA 2.361 64.775 62.300 0.190 0.000 1.038 50 V CB -1.082 30.829 31.823 0.148 0.000 0.646 50 V HN 0.572 nan 8.190 nan 0.000 0.447 51 F N -0.679 119.233 119.950 -0.064 0.000 2.102 51 F HA -0.146 4.369 4.527 -0.020 0.000 0.298 51 F C 2.199 178.003 175.800 0.007 0.000 1.105 51 F CA 1.758 59.660 58.000 -0.164 0.000 1.239 51 F CB -0.903 37.764 39.000 -0.554 0.000 0.991 51 F HN 0.175 nan 8.300 nan 0.000 0.474 52 F N -0.538 119.480 119.950 0.114 0.000 2.102 52 F HA -0.257 4.255 4.527 -0.024 0.000 0.298 52 F C 2.440 178.371 175.800 0.219 0.000 1.105 52 F CA 1.353 59.502 58.000 0.248 0.000 1.239 52 F CB -1.356 37.785 39.000 0.234 0.000 0.991 52 F HN 0.070 nan 8.300 nan 0.000 0.474 53 Y N 1.372 121.654 120.300 -0.030 0.000 2.097 53 Y HA -0.286 4.255 4.550 -0.016 0.000 0.282 53 Y C 2.943 178.761 175.900 -0.137 0.000 1.152 53 Y CA 3.069 61.062 58.100 -0.178 0.000 1.136 53 Y CB -1.020 37.410 38.460 -0.050 0.000 0.975 53 Y HN 0.233 nan 8.280 nan 0.000 0.498 54 T N -2.763 111.800 114.554 0.016 0.000 2.821 54 T HA -0.158 4.180 4.350 -0.020 0.000 0.267 54 T C 1.644 176.273 174.700 -0.118 0.000 1.046 54 T CA 1.536 63.577 62.100 -0.099 0.000 1.139 54 T CB -0.509 68.333 68.868 -0.044 0.000 0.871 54 T HN 0.270 nan 8.240 nan 0.000 0.454 55 D N 0.970 121.370 120.400 0.000 0.000 2.178 55 D HA 0.070 4.698 4.640 -0.020 0.000 0.202 55 D C 2.083 178.437 176.300 0.089 0.000 0.974 55 D CA 0.534 54.594 54.000 0.099 0.000 0.841 55 D CB -0.253 40.740 40.800 0.323 0.000 0.953 55 D HN 0.365 nan 8.370 nan 0.000 0.478 56 L N -0.167 121.005 121.223 -0.085 0.000 2.044 56 L HA -0.140 4.188 4.340 -0.020 0.000 0.205 56 L C 2.139 178.886 176.870 -0.205 0.000 1.075 56 L CA 0.439 55.188 54.840 -0.151 0.000 0.747 56 L CB -0.145 41.651 42.059 -0.439 0.000 0.903 56 L HN 0.045 nan 8.230 nan 0.000 0.435 57 L N -0.102 120.899 121.223 -0.370 0.000 2.261 57 L HA -0.214 4.114 4.340 -0.020 0.000 0.216 57 L C 2.265 178.936 176.870 -0.332 0.000 1.114 57 L CA 1.597 56.193 54.840 -0.407 0.000 0.777 57 L CB -0.608 41.156 42.059 -0.491 0.000 0.910 57 L HN 0.130 nan 8.230 nan 0.000 0.440 58 K N -1.421 118.780 120.400 -0.331 0.000 2.439 58 K HA -0.034 4.274 4.320 -0.020 0.000 0.197 58 K C 0.964 177.190 176.600 -0.623 0.000 1.041 58 K CA 0.663 56.679 56.287 -0.452 0.000 0.970 58 K CB -0.020 32.181 32.500 -0.498 0.000 0.773 58 K HN 0.499 nan 8.250 nan 0.000 0.479 59 H N -0.804 118.176 119.070 -0.149 0.000 2.893 59 H HA 0.125 4.668 4.556 -0.021 0.000 0.270 59 H C -0.446 174.789 175.328 -0.155 0.000 1.095 59 H CA -0.275 55.704 56.048 -0.115 0.000 1.186 59 H CB 0.711 30.430 29.762 -0.073 0.000 1.562 59 H HN -0.064 nan 8.280 nan 0.000 0.536 60 L N 2.498 123.588 121.223 -0.221 0.000 2.288 60 L HA 0.114 4.442 4.340 -0.020 0.000 0.283 60 L C 0.461 177.016 176.870 -0.524 0.000 1.072 60 L CA -0.340 54.218 54.840 -0.470 0.000 0.862 60 L CB 0.712 42.310 42.059 -0.768 0.000 1.245 60 L HN 0.033 nan 8.230 nan 0.000 0.432 61 D N 4.239 124.494 120.400 -0.242 0.000 2.994 61 D HA 0.277 4.905 4.640 -0.020 0.000 0.240 61 D C -0.734 175.593 176.300 0.045 0.000 1.195 61 D CA 0.136 54.080 54.000 -0.095 0.000 0.957 61 D CB -0.408 40.401 40.800 0.015 0.000 1.105 61 D HN 0.204 nan 8.370 nan 0.000 0.477 62 F N -1.896 118.033 119.950 -0.035 0.000 2.713 62 F HA 0.371 4.886 4.527 -0.020 0.000 0.311 62 F C -0.587 175.191 175.800 -0.036 0.000 1.141 62 F CA -1.475 56.508 58.000 -0.029 0.000 0.939 62 F CB 0.718 39.706 39.000 -0.020 0.000 1.325 62 F HN -0.255 nan 8.300 nan 0.000 0.453 63 Q N 1.895 121.841 119.800 0.244 0.000 2.311 63 Q HA 0.527 4.855 4.340 -0.020 0.000 0.272 63 Q C -1.390 174.725 176.000 0.192 0.000 1.012 63 Q CA -0.195 55.687 55.803 0.133 0.000 0.891 63 Q CB 0.761 29.559 28.738 0.102 0.000 1.201 63 Q HN 0.699 nan 8.270 nan 0.000 0.391 64 L N 0.630 121.888 121.223 0.057 0.000 2.540 64 L HA 0.609 4.937 4.340 -0.020 0.000 0.256 64 L C -1.328 175.541 176.870 -0.003 0.000 1.001 64 L CA -0.899 53.970 54.840 0.049 0.000 0.843 64 L CB 2.042 44.091 42.059 -0.017 0.000 1.436 64 L HN 0.542 nan 8.230 nan 0.000 0.410 65 E N 1.570 121.771 120.200 0.002 0.000 2.114 65 E HA 0.573 4.911 4.350 -0.020 0.000 0.266 65 E C -2.543 174.040 176.600 -0.029 0.000 0.896 65 E CA -1.946 54.450 56.400 -0.006 0.000 0.750 65 E CB 1.630 31.334 29.700 0.007 0.000 1.121 65 E HN 0.552 nan 8.360 nan 0.000 0.413 66 P HA 0.225 nan 4.420 nan 0.000 0.274 66 P C -1.130 176.048 177.300 -0.202 0.000 1.231 66 P CA -0.164 62.888 63.100 -0.081 0.000 0.790 66 P CB 0.774 32.490 31.700 0.028 0.000 0.951 67 D N 0.180 120.282 120.400 -0.497 0.000 2.622 67 D HA 0.397 5.025 4.640 -0.020 0.000 0.255 67 D C -1.581 174.211 176.300 -0.846 0.000 1.246 67 D CA -0.223 53.523 54.000 -0.422 0.000 0.795 67 D CB 1.261 41.961 40.800 -0.166 0.000 1.369 67 D HN 0.166 nan 8.370 nan 0.000 0.425 68 Y N 0.013 120.264 120.300 -0.081 0.000 2.553 68 Y HA 0.667 5.206 4.550 -0.020 0.000 0.347 68 Y C -0.367 175.486 175.900 -0.077 0.000 1.019 68 Y CA -0.899 57.131 58.100 -0.116 0.000 1.032 68 Y CB 2.224 40.615 38.460 -0.115 0.000 1.284 68 Y HN 0.251 nan 8.280 nan 0.000 0.466 69 I N 2.846 123.448 120.570 0.054 0.000 2.802 69 I HA 0.607 4.764 4.170 -0.020 0.000 0.298 69 I C -1.730 174.400 176.117 0.022 0.000 1.176 69 I CA -0.868 60.447 61.300 0.025 0.000 1.025 69 I CB 2.051 40.047 38.000 -0.006 0.000 1.243 69 I HN 0.584 nan 8.210 nan 0.000 0.424 70 I N 6.979 127.558 120.570 0.014 0.000 2.468 70 I HA 0.419 4.577 4.170 -0.020 0.000 0.285 70 I C -0.684 175.435 176.117 0.004 0.000 1.039 70 I CA -0.440 60.865 61.300 0.008 0.000 1.074 70 I CB 1.340 39.343 38.000 0.005 0.000 1.228 70 I HN 0.672 nan 8.210 nan 0.000 0.436 86 S N 2.614 118.314 115.700 -0.002 0.000 2.335 86 S HA 0.563 5.021 4.470 -0.020 0.000 0.217 86 S C 1.407 176.007 174.600 -0.001 0.000 1.032 86 S CA 2.099 60.298 58.200 -0.002 0.000 0.985 86 S CB -0.093 63.105 63.200 -0.002 0.000 0.896 86 S HN 2.442 nan 8.310 nan 0.000 0.445 87 K N 1.764 122.166 120.400 0.002 0.000 2.394 87 K HA 0.603 4.911 4.320 -0.020 0.000 0.260 87 K C -1.048 175.558 176.600 0.010 0.000 0.967 87 K CA -0.664 55.627 56.287 0.007 0.000 0.855 87 K CB 0.775 33.281 32.500 0.010 0.000 1.101 87 K HN 0.378 nan 8.250 nan 0.000 0.433 88 D N 0.871 121.276 120.400 0.008 0.000 2.451 88 D HA 0.430 5.058 4.640 -0.020 0.000 0.259 88 D C 0.012 176.320 176.300 0.013 0.000 1.201 88 D CA -0.667 53.337 54.000 0.006 0.000 1.028 88 D CB 0.728 41.529 40.800 0.002 0.000 1.095 88 D HN 0.471 nan 8.370 nan 0.000 0.539 89 L N 0.529 121.755 121.223 0.006 0.000 2.349 89 L HA 0.328 4.656 4.340 -0.020 0.000 0.275 89 L C 1.714 178.590 176.870 0.011 0.000 1.115 89 L CA -0.306 54.537 54.840 0.006 0.000 0.820 89 L CB 0.717 42.771 42.059 -0.008 0.000 1.135 89 L HN 0.532 nan 8.230 nan 0.000 0.445 90 K N 1.938 122.350 120.400 0.021 0.000 2.365 90 K HA 0.071 4.379 4.320 -0.020 0.000 0.197 90 K C 0.845 177.453 176.600 0.013 0.000 1.042 90 K CA 0.748 57.048 56.287 0.022 0.000 0.987 90 K CB -0.447 32.075 32.500 0.038 0.000 0.779 90 K HN 0.683 nan 8.250 nan 0.000 0.484 91 T N 1.401 115.959 114.554 0.006 0.000 2.875 91 T HA 0.295 4.633 4.350 -0.020 0.000 0.284 91 T C -0.476 174.223 174.700 -0.001 0.000 0.995 91 T CA -0.586 61.515 62.100 0.002 0.000 1.060 91 T CB 1.177 70.044 68.868 -0.002 0.000 0.967 91 T HN 0.423 nan 8.240 nan 0.000 0.476 92 N N 2.432 121.131 118.700 -0.001 0.000 2.411 92 N HA 0.125 4.853 4.740 -0.020 0.000 0.259 92 N C 0.934 176.441 175.510 -0.006 0.000 1.103 92 N CA -0.739 52.309 53.050 -0.004 0.000 0.954 92 N CB 0.116 38.600 38.487 -0.003 0.000 1.085 92 N HN 0.692 nan 8.380 nan 0.000 0.485 93 I N -0.171 120.394 120.570 -0.008 0.000 3.684 93 I HA 0.210 4.368 4.170 -0.020 0.000 0.304 93 I C 0.489 176.595 176.117 -0.018 0.000 1.278 93 I CA -0.276 61.018 61.300 -0.009 0.000 1.272 93 I CB -0.340 37.657 38.000 -0.005 0.000 1.029 93 I HN 0.487 nan 8.210 nan 0.000 0.458 94 E N 2.559 122.748 120.200 -0.018 0.000 2.493 94 E HA 0.175 4.513 4.350 -0.020 0.000 0.255 94 E C 1.335 177.913 176.600 -0.037 0.000 0.999 94 E CA 0.868 57.253 56.400 -0.024 0.000 0.934 94 E CB 0.134 29.824 29.700 -0.017 0.000 0.940 94 E HN 0.587 nan 8.360 nan 0.000 0.473 95 G N 4.275 113.041 108.800 -0.057 0.000 2.162 95 G HA2 -0.263 3.685 3.960 -0.020 0.000 0.260 95 G HA3 -0.263 3.685 3.960 -0.020 0.000 0.260 95 G C 0.119 174.935 174.900 -0.141 0.000 0.976 95 G CA 0.195 45.243 45.100 -0.087 0.000 0.655 95 G HN 0.485 nan 8.290 nan 0.000 0.533 96 R N 0.134 120.564 120.500 -0.117 0.000 2.573 96 R HA 0.472 4.800 4.340 -0.020 0.000 0.272 96 R C -0.194 176.008 176.300 -0.162 0.000 1.009 96 R CA -0.738 55.297 56.100 -0.108 0.000 1.059 96 R CB 0.503 30.793 30.300 -0.017 0.000 1.112 96 R HN 0.376 nan 8.270 nan 0.000 0.517 97 H N 0.998 120.131 119.070 0.106 0.000 2.723 97 H HA 0.255 4.799 4.556 -0.021 0.000 0.294 97 H C -0.320 175.123 175.328 0.192 0.000 1.079 97 H CA -0.204 55.964 56.048 0.201 0.000 1.411 97 H CB 0.999 30.910 29.762 0.248 0.000 1.439 97 H HN 0.050 nan 8.280 nan 0.000 0.474 98 V N 5.438 125.513 119.914 0.268 0.000 2.555 98 V HA 0.197 4.305 4.120 -0.020 0.000 0.302 98 V C -0.257 175.937 176.094 0.165 0.000 1.038 98 V CA -0.830 61.561 62.300 0.152 0.000 0.887 98 V CB 2.322 34.196 31.823 0.084 0.000 0.991 98 V HN 0.408 nan 8.190 nan 0.000 0.434 99 L N 5.661 126.904 121.223 0.033 0.000 2.356 99 L HA 0.694 5.022 4.340 -0.020 0.000 0.277 99 L C -0.606 176.281 176.870 0.028 0.000 0.996 99 L CA -0.114 54.741 54.840 0.024 0.000 0.822 99 L CB 1.968 43.901 42.059 -0.209 0.000 1.256 99 L HN 0.449 nan 8.230 nan 0.000 0.413 100 V N 5.820 125.780 119.914 0.077 0.000 2.383 100 V HA 0.463 4.570 4.120 -0.020 0.000 0.275 100 V C -0.224 175.931 176.094 0.102 0.000 1.036 100 V CA -0.657 61.681 62.300 0.063 0.000 0.889 100 V CB 1.502 33.366 31.823 0.068 0.000 0.985 100 V HN 0.509 nan 8.190 nan 0.000 0.459 101 V N 4.406 124.375 119.914 0.092 0.000 2.370 101 V HA 0.556 4.664 4.120 -0.020 0.000 0.283 101 V C -0.133 176.070 176.094 0.183 0.000 1.023 101 V CA -0.406 61.994 62.300 0.167 0.000 0.857 101 V CB 1.549 33.485 31.823 0.189 0.000 0.985 101 V HN 0.977 nan 8.190 nan 0.000 0.443 102 E N 2.710 123.071 120.200 0.269 0.000 2.336 102 E HA 0.405 4.742 4.350 -0.020 0.000 0.267 102 E C 0.227 176.988 176.600 0.268 0.000 0.906 102 E CA -0.558 55.972 56.400 0.217 0.000 0.781 102 E CB 1.902 31.699 29.700 0.161 0.000 1.261 102 E HN 0.641 nan 8.360 nan 0.000 0.436 103 D N 2.846 123.351 120.400 0.175 0.000 2.162 103 D HA 0.079 4.707 4.640 -0.020 0.000 0.205 103 D C 0.645 177.088 176.300 0.238 0.000 0.964 103 D CA 0.591 54.663 54.000 0.121 0.000 0.847 103 D CB 0.469 41.226 40.800 -0.072 0.000 0.988 103 D HN 0.348 nan 8.370 nan 0.000 0.480 104 I N -0.870 119.838 120.570 0.230 0.000 2.842 104 I HA 0.349 4.507 4.170 -0.020 0.000 0.297 104 I C -1.798 174.396 176.117 0.128 0.000 1.380 104 I CA -0.960 60.463 61.300 0.205 0.000 1.018 104 I CB 2.366 40.520 38.000 0.257 0.000 1.311 104 I HN -0.204 nan 8.210 nan 0.000 0.439 105 I N 6.517 127.144 120.570 0.095 0.000 2.389 105 I HA 0.311 4.468 4.170 -0.020 0.000 0.288 105 I C -0.250 175.901 176.117 0.057 0.000 0.999 105 I CA -0.268 61.080 61.300 0.080 0.000 1.129 105 I CB 1.666 39.717 38.000 0.085 0.000 1.288 105 I HN 0.632 nan 8.210 nan 0.000 0.444 106 D N 2.614 123.045 120.400 0.051 0.000 2.733 106 D HA -0.049 4.579 4.640 -0.020 0.000 0.262 106 D C 1.834 178.166 176.300 0.053 0.000 1.497 106 D CA 1.427 55.447 54.000 0.033 0.000 1.101 106 D CB 0.203 41.012 40.800 0.015 0.000 1.014 106 D HN 0.531 nan 8.370 nan 0.000 0.319 107 T N -2.904 111.695 114.554 0.075 0.000 3.014 107 T HA 0.287 4.625 4.350 -0.020 0.000 0.263 107 T C 1.599 176.415 174.700 0.194 0.000 1.078 107 T CA 1.305 63.474 62.100 0.115 0.000 1.135 107 T CB 0.248 69.203 68.868 0.145 0.000 0.895 107 T HN 0.463 nan 8.240 nan 0.000 0.480 108 G N 0.702 109.598 108.800 0.161 0.000 2.176 108 G HA2 -0.232 3.715 3.960 -0.020 0.000 0.232 108 G HA3 -0.232 3.715 3.960 -0.020 0.000 0.232 108 G C 0.524 175.476 174.900 0.087 0.000 0.986 108 G CA 0.334 45.534 45.100 0.167 0.000 0.643 108 G HN 0.570 nan 8.290 nan 0.000 0.522 109 L N 1.787 123.007 121.223 -0.004 0.000 1.994 109 L HA 0.029 4.357 4.340 -0.020 0.000 0.208 109 L C 3.138 179.918 176.870 -0.150 0.000 1.071 109 L CA 3.835 58.469 54.840 -0.344 0.000 0.745 109 L CB -1.118 40.828 42.059 -0.188 0.000 0.892 109 L HN 0.675 nan 8.230 nan 0.000 0.431 110 T N -3.158 111.371 114.554 -0.042 0.000 2.708 110 T HA -0.290 4.048 4.350 -0.020 0.000 0.266 110 T C 1.871 176.573 174.700 0.003 0.000 1.037 110 T CA 1.725 63.816 62.100 -0.014 0.000 1.146 110 T CB -0.628 68.246 68.868 0.010 0.000 0.865 110 T HN 0.274 nan 8.240 nan 0.000 0.435 111 M N 0.755 120.377 119.600 0.036 0.000 2.117 111 M HA 0.048 4.516 4.480 -0.020 0.000 0.262 111 M C 2.023 178.359 176.300 0.060 0.000 1.065 111 M CA 1.109 56.442 55.300 0.055 0.000 1.114 111 M CB -1.128 31.523 32.600 0.085 0.000 1.361 111 M HN 0.446 nan 8.290 nan 0.000 0.408 112 Y N 0.668 120.922 120.300 -0.076 0.000 2.128 112 Y HA -0.291 4.246 4.550 -0.022 0.000 0.284 112 Y C 2.061 177.907 175.900 -0.090 0.000 1.154 112 Y CA 2.382 60.429 58.100 -0.088 0.000 1.149 112 Y CB -0.485 37.846 38.460 -0.215 0.000 0.976 112 Y HN 0.430 nan 8.280 nan 0.000 0.505 113 Q N -0.290 119.419 119.800 -0.151 0.000 2.172 113 Q HA -0.115 4.213 4.340 -0.020 0.000 0.200 113 Q C 2.409 178.321 176.000 -0.147 0.000 0.964 113 Q CA 1.175 56.853 55.803 -0.208 0.000 0.855 113 Q CB -0.111 28.569 28.738 -0.098 0.000 0.918 113 Q HN 0.530 nan 8.270 nan 0.000 0.444 114 L N 0.611 121.785 121.223 -0.083 0.000 1.994 114 L HA -0.193 4.135 4.340 -0.020 0.000 0.208 114 L C 2.166 179.000 176.870 -0.060 0.000 1.071 114 L CA 1.221 56.031 54.840 -0.051 0.000 0.745 114 L CB -0.187 41.863 42.059 -0.015 0.000 0.892 114 L HN 0.308 nan 8.230 nan 0.000 0.431 115 L N -0.330 120.855 121.223 -0.063 0.000 2.083 115 L HA -0.248 4.080 4.340 -0.020 0.000 0.209 115 L C 2.320 179.133 176.870 -0.095 0.000 1.083 115 L CA 1.031 55.839 54.840 -0.054 0.000 0.752 115 L CB -0.745 41.298 42.059 -0.026 0.000 0.899 115 L HN 0.375 nan 8.230 nan 0.000 0.433 116 N N 0.069 118.659 118.700 -0.183 0.000 2.084 116 N HA -0.207 4.521 4.740 -0.020 0.000 0.190 116 N C 1.666 177.106 175.510 -0.117 0.000 1.030 116 N CA 1.212 54.145 53.050 -0.195 0.000 0.849 116 N CB -0.611 37.679 38.487 -0.329 0.000 1.012 116 N HN 0.346 nan 8.380 nan 0.000 0.423 117 N N 1.013 119.651 118.700 -0.104 0.000 2.039 117 N HA -0.118 4.609 4.740 -0.020 0.000 0.193 117 N C 1.528 177.011 175.510 -0.045 0.000 1.044 117 N CA 0.973 53.983 53.050 -0.066 0.000 0.847 117 N CB -0.249 38.204 38.487 -0.056 0.000 1.030 117 N HN 0.010 nan 8.380 nan 0.000 0.422 118 L N 1.587 122.787 121.223 -0.039 0.000 2.127 118 L HA -0.112 4.215 4.340 -0.020 0.000 0.211 118 L C 2.585 179.444 176.870 -0.018 0.000 1.089 118 L CA 1.347 56.174 54.840 -0.022 0.000 0.757 118 L CB -1.281 40.771 42.059 -0.011 0.000 0.899 118 L HN 0.310 nan 8.230 nan 0.000 0.434 119 Q N -0.869 118.916 119.800 -0.025 0.000 2.170 119 Q HA -0.149 4.179 4.340 -0.020 0.000 0.203 119 Q C 2.156 178.145 176.000 -0.018 0.000 0.976 119 Q CA 1.492 57.285 55.803 -0.017 0.000 0.858 119 Q CB -0.182 28.542 28.738 -0.023 0.000 0.907 119 Q HN 0.456 nan 8.270 nan 0.000 0.433 120 M N -0.554 119.030 119.600 -0.025 0.000 2.460 120 M HA -0.079 4.389 4.480 -0.020 0.000 0.263 120 M C 1.276 177.566 176.300 -0.016 0.000 1.071 120 M CA 1.079 56.366 55.300 -0.021 0.000 1.096 120 M CB 0.026 32.611 32.600 -0.025 0.000 1.408 120 M HN 0.101 nan 8.290 nan 0.000 0.463 121 R N 0.748 121.239 120.500 -0.015 0.000 2.313 121 R HA 0.055 4.383 4.340 -0.020 0.000 0.199 121 R C -0.062 176.231 176.300 -0.013 0.000 0.958 121 R CA 0.177 56.270 56.100 -0.013 0.000 1.047 121 R CB -0.128 30.165 30.300 -0.012 0.000 0.955 121 R HN 0.264 nan 8.270 nan 0.000 0.481 122 K N 0.328 120.721 120.400 -0.012 0.000 3.239 122 K HA -0.110 4.197 4.320 -0.020 0.000 0.270 122 K C -2.515 174.073 176.600 -0.020 0.000 1.049 122 K CA 0.101 56.380 56.287 -0.013 0.000 0.769 122 K CB -1.182 31.310 32.500 -0.014 0.000 1.305 122 K HN 0.286 nan 8.250 nan 0.000 0.469 123 P HA 0.033 nan 4.420 nan 0.000 0.274 123 P C 0.618 177.887 177.300 -0.052 0.000 1.237 123 P CA 0.146 63.228 63.100 -0.030 0.000 0.793 123 P CB 1.282 32.982 31.700 0.000 0.000 0.977 124 A N 2.173 124.909 122.820 -0.141 0.000 1.933 124 A HA -0.000 4.308 4.320 -0.020 0.000 0.218 124 A C 1.032 178.587 177.584 -0.048 0.000 1.175 124 A CA 1.801 53.716 52.037 -0.204 0.000 0.628 124 A CB -0.829 17.808 19.000 -0.606 0.000 0.814 124 A HN 0.773 nan 8.150 nan 0.000 0.444 125 S N -2.691 113.035 115.700 0.043 0.000 2.565 125 S HA 0.621 5.079 4.470 -0.020 0.000 0.269 125 S C -1.381 173.343 174.600 0.208 0.000 1.153 125 S CA -0.673 57.656 58.200 0.214 0.000 0.835 125 S CB 1.352 64.836 63.200 0.473 0.000 1.122 125 S HN 0.906 nan 8.310 nan 0.000 0.462 126 L N 0.995 122.327 121.223 0.182 0.000 2.476 126 L HA 0.724 5.052 4.340 -0.020 0.000 0.269 126 L C -1.285 175.679 176.870 0.156 0.000 0.965 126 L CA -0.096 54.839 54.840 0.157 0.000 0.845 126 L CB 1.539 43.652 42.059 0.089 0.000 1.259 126 L HN 0.942 nan 8.230 nan 0.000 0.403 127 K N 3.321 123.847 120.400 0.209 0.000 2.443 127 K HA 0.831 5.139 4.320 -0.020 0.000 0.251 127 K C -1.593 175.134 176.600 0.211 0.000 0.972 127 K CA -0.998 55.411 56.287 0.203 0.000 0.833 127 K CB 2.885 35.569 32.500 0.307 0.000 1.317 127 K HN 0.306 nan 8.250 nan 0.000 0.441 128 V N 0.866 120.898 119.914 0.196 0.000 2.555 128 V HA 0.377 4.485 4.120 -0.020 0.000 0.302 128 V C -0.906 175.365 176.094 0.296 0.000 1.038 128 V CA -0.823 61.596 62.300 0.198 0.000 0.887 128 V CB 1.503 33.407 31.823 0.135 0.000 0.991 128 V HN 0.909 nan 8.190 nan 0.000 0.434 129 C N 4.185 123.665 119.300 0.301 0.000 2.381 129 C HA 0.767 5.214 4.460 -0.020 0.000 0.328 129 C C 0.027 175.247 174.990 0.385 0.000 1.190 129 C CA -0.082 59.159 59.018 0.373 0.000 1.369 129 C CB 0.497 28.414 27.740 0.296 0.000 2.029 129 C HN 1.009 nan 8.230 nan 0.000 0.448 130 T N 4.451 119.203 114.554 0.330 0.000 2.863 130 T HA 0.409 4.747 4.350 -0.020 0.000 0.285 130 T C 0.677 175.408 174.700 0.050 0.000 1.009 130 T CA -0.505 61.746 62.100 0.251 0.000 0.989 130 T CB 1.273 70.235 68.868 0.157 0.000 1.004 130 T HN 0.771 nan 8.240 nan 0.000 0.455 131 L N 3.895 124.931 121.223 -0.312 0.000 2.027 131 L HA 0.320 4.648 4.340 -0.020 0.000 0.206 131 L C 0.463 177.265 176.870 -0.113 0.000 1.074 131 L CA 1.705 56.126 54.840 -0.700 0.000 0.745 131 L CB -0.065 41.514 42.059 -0.799 0.000 0.898 131 L HN 0.687 nan 8.230 nan 0.000 0.433 132 C N -0.316 119.019 119.300 0.058 0.000 2.634 132 C HA 0.580 5.028 4.460 -0.020 0.000 0.313 132 C C -0.663 174.380 174.990 0.089 0.000 1.198 132 C CA -1.169 57.919 59.018 0.118 0.000 1.605 132 C CB 1.282 29.103 27.740 0.134 0.000 2.196 132 C HN 0.407 nan 8.230 nan 0.000 0.486 133 D N 1.584 122.029 120.400 0.074 0.000 2.481 133 D HA 0.228 4.856 4.640 -0.020 0.000 0.246 133 D C -0.595 175.730 176.300 0.042 0.000 1.109 133 D CA -0.270 53.765 54.000 0.058 0.000 0.845 133 D CB 0.879 41.711 40.800 0.053 0.000 1.160 133 D HN 0.489 nan 8.370 nan 0.000 0.534 134 K N 3.210 123.623 120.400 0.022 0.000 2.349 134 K HA 0.069 4.377 4.320 -0.020 0.000 0.289 134 K C -0.237 176.368 176.600 0.007 0.000 1.064 134 K CA -0.474 55.812 56.287 -0.002 0.000 0.947 134 K CB 0.552 33.036 32.500 -0.027 0.000 1.007 134 K HN 0.305 nan 8.250 nan 0.000 0.478 135 D N 6.050 126.455 120.400 0.008 0.000 2.441 135 D HA -0.013 4.615 4.640 -0.020 0.000 0.243 135 D C 0.636 176.936 176.300 0.000 0.000 1.257 135 D CA 0.001 54.007 54.000 0.009 0.000 1.027 135 D CB 0.057 40.865 40.800 0.014 0.000 1.084 135 D HN 0.603 nan 8.370 nan 0.000 0.514 136 I N 0.174 120.744 120.570 0.000 0.000 3.914 136 I HA 0.405 4.563 4.170 -0.020 0.000 0.333 136 I C 1.076 177.189 176.117 -0.007 0.000 1.449 136 I CA -0.410 60.887 61.300 -0.004 0.000 1.135 136 I CB 0.293 38.291 38.000 -0.003 0.000 1.073 136 I HN 0.351 nan 8.210 nan 0.000 0.401 137 G N 2.014 110.811 108.800 -0.004 0.000 2.527 137 G HA2 -0.258 3.690 3.960 -0.020 0.000 0.262 137 G HA3 -0.258 3.690 3.960 -0.020 0.000 0.262 137 G C 0.189 175.083 174.900 -0.011 0.000 1.153 137 G CA 0.171 45.267 45.100 -0.008 0.000 0.954 137 G HN 0.757 nan 8.290 nan 0.000 0.552 138 K N 1.313 121.701 120.400 -0.021 0.000 2.316 138 K HA 0.635 4.943 4.320 -0.020 0.000 0.289 138 K C 0.524 177.100 176.600 -0.040 0.000 1.070 138 K CA 0.582 56.851 56.287 -0.030 0.000 0.928 138 K CB 0.239 32.716 32.500 -0.038 0.000 1.039 138 K HN 0.773 nan 8.250 nan 0.000 0.480 139 K N 0.926 121.306 120.400 -0.033 0.000 2.258 139 K HA 0.356 4.664 4.320 -0.020 0.000 0.264 139 K C 1.496 178.029 176.600 -0.112 0.000 1.007 139 K CA 0.250 56.515 56.287 -0.036 0.000 0.941 139 K CB 1.349 33.856 32.500 0.011 0.000 0.966 139 K HN 0.676 nan 8.250 nan 0.000 0.480 140 A N 2.297 125.013 122.820 -0.174 0.000 1.969 140 A HA -0.083 4.225 4.320 -0.020 0.000 0.218 140 A C 0.000 177.117 177.584 -0.778 0.000 1.169 140 A CA 1.190 52.949 52.037 -0.464 0.000 0.635 140 A CB -0.215 18.461 19.000 -0.540 0.000 0.810 140 A HN 0.597 nan 8.150 nan 0.000 0.445 141 Y N -0.874 119.336 120.300 -0.151 0.000 2.364 141 Y HA 0.408 4.947 4.550 -0.019 0.000 0.340 141 Y C -0.403 175.438 175.900 -0.099 0.000 0.975 141 Y CA -1.627 56.327 58.100 -0.243 0.000 1.089 141 Y CB 1.066 39.308 38.460 -0.364 0.000 1.192 141 Y HN 0.023 nan 8.280 nan 0.000 0.454 142 D N 3.120 123.544 120.400 0.041 0.000 2.545 142 D HA 0.122 4.750 4.640 -0.020 0.000 0.227 142 D C -0.847 175.535 176.300 0.138 0.000 1.150 142 D CA 0.297 54.340 54.000 0.070 0.000 1.046 142 D CB -0.042 40.787 40.800 0.048 0.000 1.098 142 D HN 0.212 nan 8.370 nan 0.000 0.502 143 V N 5.402 125.400 119.914 0.141 0.000 2.406 143 V HA 0.259 4.367 4.120 -0.020 0.000 0.272 143 V C -1.636 174.509 176.094 0.086 0.000 1.043 143 V CA -1.343 61.043 62.300 0.143 0.000 0.915 143 V CB 1.217 33.131 31.823 0.152 0.000 0.988 143 V HN 0.387 nan 8.190 nan 0.000 0.466 144 P HA 0.360 nan 4.420 nan 0.000 0.276 144 P C -0.778 176.537 177.300 0.025 0.000 1.243 144 P CA -0.028 63.090 63.100 0.029 0.000 0.768 144 P CB 0.946 32.656 31.700 0.017 0.000 0.856 145 I N 2.948 123.521 120.570 0.005 0.000 2.359 145 I HA 0.128 4.285 4.170 -0.020 0.000 0.284 145 I C 0.539 176.615 176.117 -0.068 0.000 1.018 145 I CA -0.321 60.985 61.300 0.011 0.000 1.173 145 I CB 1.270 39.290 38.000 0.033 0.000 1.326 145 I HN 0.202 nan 8.210 nan 0.000 0.462 146 D N 4.431 124.754 120.400 -0.127 0.000 2.162 146 D HA -0.039 4.589 4.640 -0.020 0.000 0.203 146 D C -0.722 175.168 176.300 -0.684 0.000 0.967 146 D CA 1.526 55.259 54.000 -0.445 0.000 0.840 146 D CB 0.151 40.610 40.800 -0.568 0.000 0.972 146 D HN 0.347 nan 8.370 nan 0.000 0.482 147 Y N -0.568 119.758 120.300 0.045 0.000 2.373 147 Y HA 0.489 5.027 4.550 -0.021 0.000 0.336 147 Y C -0.821 175.117 175.900 0.063 0.000 0.979 147 Y CA -1.444 56.689 58.100 0.054 0.000 1.080 147 Y CB 1.888 40.405 38.460 0.094 0.000 1.190 147 Y HN -0.159 nan 8.280 nan 0.000 0.446 148 C N 2.196 121.579 119.300 0.137 0.000 2.551 148 C HA 0.669 5.117 4.460 -0.020 0.000 0.332 148 C C 1.339 176.289 174.990 -0.066 0.000 1.139 148 C CA 0.097 59.148 59.018 0.054 0.000 1.328 148 C CB 0.310 28.063 27.740 0.022 0.000 1.903 148 C HN 1.108 nan 8.230 nan 0.000 0.459 149 G N 3.100 111.802 108.800 -0.165 0.000 2.404 149 G HA2 0.203 4.151 3.960 -0.020 0.000 0.214 149 G HA3 0.203 4.151 3.960 -0.020 0.000 0.214 149 G C 0.028 174.397 174.900 -0.886 0.000 1.189 149 G CA 1.064 45.841 45.100 -0.539 0.000 0.789 149 G HN 0.596 nan 8.290 nan 0.000 0.533 150 F N -1.962 117.895 119.950 -0.155 0.000 2.631 150 F HA 0.554 5.068 4.527 -0.022 0.000 0.308 150 F C -0.654 175.112 175.800 -0.057 0.000 1.097 150 F CA -1.082 56.803 58.000 -0.191 0.000 0.952 150 F CB 2.192 40.940 39.000 -0.421 0.000 1.307 150 F HN -0.182 nan 8.300 nan 0.000 0.450 151 V N 3.378 123.421 119.914 0.216 0.000 2.394 151 V HA 0.662 4.770 4.120 -0.020 0.000 0.282 151 V C -0.421 175.783 176.094 0.182 0.000 1.031 151 V CA -0.706 61.683 62.300 0.148 0.000 0.881 151 V CB 1.419 33.306 31.823 0.107 0.000 0.982 151 V HN 0.638 nan 8.190 nan 0.000 0.451 152 V N 1.791 121.773 119.914 0.113 0.000 3.019 152 V HA 0.660 4.768 4.120 -0.020 0.000 0.317 152 V C -0.060 176.041 176.094 0.011 0.000 1.094 152 V CA -1.022 61.321 62.300 0.071 0.000 1.000 152 V CB 1.718 33.551 31.823 0.017 0.000 1.060 152 V HN 0.807 nan 8.190 nan 0.000 0.443 153 E N 1.448 121.636 120.200 -0.020 0.000 2.404 153 E HA 0.088 4.426 4.350 -0.020 0.000 0.261 153 E C -0.345 176.230 176.600 -0.042 0.000 1.074 153 E CA -0.174 56.208 56.400 -0.031 0.000 0.917 153 E CB 0.348 30.021 29.700 -0.045 0.000 0.965 153 E HN 0.734 nan 8.360 nan 0.000 0.433 154 N N 2.837 121.518 118.700 -0.030 0.000 2.971 154 N HA -0.015 4.713 4.740 -0.020 0.000 0.294 154 N C -1.135 174.357 175.510 -0.029 0.000 1.210 154 N CA 0.223 53.253 53.050 -0.033 0.000 1.157 154 N CB -0.115 38.361 38.487 -0.018 0.000 1.450 154 N HN 0.273 nan 8.380 nan 0.000 0.527 155 R N 0.776 121.247 120.500 -0.049 0.000 2.869 155 R HA 0.206 4.534 4.340 -0.020 0.000 0.263 155 R C -1.111 175.153 176.300 -0.060 0.000 1.066 155 R CA -0.774 55.315 56.100 -0.018 0.000 0.960 155 R CB 0.086 30.379 30.300 -0.012 0.000 1.221 155 R HN 0.263 nan 8.270 nan 0.000 0.474 156 Y N 2.288 122.497 120.300 -0.152 0.000 2.584 156 Y HA 0.135 4.666 4.550 -0.032 0.000 0.351 156 Y C 0.118 175.875 175.900 -0.239 0.000 1.030 156 Y CA -0.263 57.678 58.100 -0.265 0.000 1.332 156 Y CB 0.099 38.238 38.460 -0.536 0.000 1.148 156 Y HN 0.238 nan 8.280 nan 0.000 0.528 157 I N 7.569 128.011 120.570 -0.213 0.000 2.529 157 I HA 0.128 4.286 4.170 -0.020 0.000 0.284 157 I C -0.047 176.032 176.117 -0.062 0.000 1.082 157 I CA -0.402 60.739 61.300 -0.265 0.000 1.406 157 I CB 0.652 38.255 38.000 -0.662 0.000 1.405 157 I HN 0.523 nan 8.210 nan 0.000 0.548 158 I N 3.285 123.857 120.570 0.003 0.000 2.894 158 I HA 0.773 4.931 4.170 -0.020 0.000 0.302 158 I C -0.021 176.206 176.117 0.183 0.000 1.188 158 I CA 0.225 61.618 61.300 0.155 0.000 1.014 158 I CB 2.008 40.010 38.000 0.003 0.000 1.242 158 I HN 0.791 nan 8.210 nan 0.000 0.430 159 G N 4.063 113.028 108.800 0.276 0.000 2.662 159 G HA2 0.022 3.970 3.960 -0.020 0.000 0.686 159 G HA3 0.022 3.970 3.960 -0.020 0.000 0.686 159 G C -0.538 174.560 174.900 0.329 0.000 1.271 159 G CA -0.204 45.050 45.100 0.258 0.000 0.816 159 G HN 1.867 nan 8.290 nan 0.000 0.608 160 Y N -0.083 120.269 120.300 0.086 0.000 2.981 160 Y HA -0.031 4.510 4.550 -0.014 0.000 0.204 160 Y C 1.944 177.658 175.900 -0.309 0.000 1.265 160 Y CA 3.179 61.301 58.100 0.036 0.000 0.941 160 Y CB -0.993 37.581 38.460 0.189 0.000 1.254 160 Y HN 2.814 nan 8.280 nan 0.000 0.469 161 G N -0.260 107.943 108.800 -0.996 0.000 2.284 161 G HA2 -0.320 3.628 3.960 -0.020 0.000 0.230 161 G HA3 -0.320 3.628 3.960 -0.020 0.000 0.230 161 G C 0.103 174.625 174.900 -0.630 0.000 1.021 161 G CA -0.125 44.229 45.100 -1.243 0.000 0.619 161 G HN 0.546 nan 8.290 nan 0.000 0.510 162 F N 3.652 123.501 119.950 -0.168 0.000 2.427 162 F HA 0.518 5.031 4.527 -0.024 0.000 0.352 162 F C 0.798 176.638 175.800 0.066 0.000 1.100 162 F CA -0.234 57.754 58.000 -0.021 0.000 1.191 162 F CB 0.919 39.940 39.000 0.034 0.000 1.128 162 F HN 0.318 nan 8.300 nan 0.000 0.533 163 D N 2.117 122.694 120.400 0.296 0.000 2.493 163 D HA 0.414 5.042 4.640 -0.020 0.000 0.239 163 D C -1.749 174.848 176.300 0.496 0.000 1.049 163 D CA -0.537 53.657 54.000 0.323 0.000 1.008 163 D CB 2.449 43.334 40.800 0.141 0.000 1.398 163 D HN 0.329 nan 8.370 nan 0.000 0.513 164 F N 0.309 120.455 119.950 0.326 0.000 2.617 164 F HA 0.274 4.808 4.527 0.011 0.000 0.325 164 F C -0.141 175.749 175.800 0.151 0.000 1.179 164 F CA -0.404 57.724 58.000 0.213 0.000 0.965 164 F CB 0.469 39.493 39.000 0.039 0.000 1.232 164 F HN 0.697 nan 8.300 nan 0.000 0.461 165 H N 4.983 123.681 119.070 -0.619 0.000 2.692 165 H HA -0.227 4.315 4.556 -0.023 0.000 0.316 165 H C 0.302 175.486 175.328 -0.241 0.000 1.176 165 H CA 0.514 56.267 56.048 -0.492 0.000 1.142 165 H CB -0.798 28.577 29.762 -0.645 0.000 1.475 165 H HN 0.745 nan 8.280 nan 0.000 0.423 166 N N -0.557 118.124 118.700 -0.031 0.000 2.714 166 N HA -0.164 4.564 4.740 -0.020 0.000 0.250 166 N C -0.347 175.119 175.510 -0.073 0.000 1.117 166 N CA 1.817 54.845 53.050 -0.036 0.000 0.719 166 N CB -0.364 38.094 38.487 -0.048 0.000 1.081 166 N HN 0.622 nan 8.380 nan 0.000 0.557 167 K N -1.448 118.880 120.400 -0.120 0.000 2.400 167 K HA 0.499 4.807 4.320 -0.020 0.000 0.246 167 K C 0.148 176.608 176.600 -0.232 0.000 0.995 167 K CA -0.647 55.441 56.287 -0.332 0.000 0.840 167 K CB 1.355 33.434 32.500 -0.702 0.000 1.293 167 K HN -0.004 nan 8.250 nan 0.000 0.445 168 Y N -1.867 118.483 120.300 0.084 0.000 4.779 168 Y HA -0.339 4.199 4.550 -0.020 0.000 0.284 168 Y C 1.163 177.094 175.900 0.052 0.000 0.973 168 Y CA 0.782 58.932 58.100 0.083 0.000 1.792 168 Y CB -1.575 36.952 38.460 0.112 0.000 1.120 168 Y HN 0.623 nan 8.280 nan 0.000 0.450 169 R N 1.282 121.842 120.500 0.099 0.000 2.170 169 R HA -0.168 4.160 4.340 -0.020 0.000 0.242 169 R C 1.794 178.049 176.300 -0.075 0.000 1.145 169 R CA 1.610 57.650 56.100 -0.101 0.000 0.984 169 R CB -0.361 29.813 30.300 -0.208 0.000 0.869 169 R HN 0.747 nan 8.270 nan 0.000 0.455 170 N N 0.587 119.345 118.700 0.097 0.000 2.494 170 N HA -0.088 4.640 4.740 -0.020 0.000 0.182 170 N C 0.045 175.678 175.510 0.207 0.000 1.076 170 N CA 0.330 53.495 53.050 0.191 0.000 0.908 170 N CB -0.086 38.499 38.487 0.164 0.000 0.967 170 N HN 0.001 nan 8.380 nan 0.000 0.449 171 L N 3.056 124.395 121.223 0.192 0.000 2.559 171 L HA 0.104 4.432 4.340 -0.020 0.000 0.274 171 L C -1.354 175.651 176.870 0.225 0.000 1.205 171 L CA -0.918 54.036 54.840 0.189 0.000 0.907 171 L CB 0.079 42.243 42.059 0.176 0.000 1.153 171 L HN 0.095 nan 8.230 nan 0.000 0.490 172 P HA 0.039 nan 4.420 nan 0.000 0.259 172 P C -0.409 176.988 177.300 0.162 0.000 1.480 172 P CA 0.300 63.532 63.100 0.220 0.000 0.842 172 P CB 0.050 31.851 31.700 0.167 0.000 1.513 173 V N -3.607 116.401 119.914 0.158 0.000 3.167 173 V HA 0.597 4.705 4.120 -0.020 0.000 0.310 173 V C -0.624 175.550 176.094 0.134 0.000 1.207 173 V CA -1.512 60.845 62.300 0.096 0.000 1.059 173 V CB 2.536 34.386 31.823 0.045 0.000 1.079 173 V HN -0.242 nan 8.190 nan 0.000 0.446 174 I N 1.638 122.251 120.570 0.071 0.000 2.382 174 I HA 0.758 4.916 4.170 -0.020 0.000 0.285 174 I C 0.560 176.665 176.117 -0.019 0.000 1.007 174 I CA 0.002 61.356 61.300 0.089 0.000 1.142 174 I CB 1.186 39.237 38.000 0.085 0.000 1.289 174 I HN 1.050 nan 8.210 nan 0.000 0.453 175 G N 6.486 115.270 108.800 -0.028 0.000 3.176 175 G HA2 0.770 4.718 3.960 -0.020 0.000 0.272 175 G HA3 0.770 4.718 3.960 -0.020 0.000 0.272 175 G C -1.045 173.800 174.900 -0.092 0.000 1.349 175 G CA -0.587 44.464 45.100 -0.081 0.000 0.953 175 G HN 0.365 nan 8.290 nan 0.000 0.559 176 I N 0.721 121.232 120.570 -0.098 0.000 2.433 176 I HA 0.337 4.495 4.170 -0.020 0.000 0.292 176 I C -0.311 175.744 176.117 -0.104 0.000 1.001 176 I CA -0.617 60.635 61.300 -0.081 0.000 1.119 176 I CB 2.044 40.002 38.000 -0.071 0.000 1.289 176 I HN 0.118 nan 8.210 nan 0.000 0.438 177 L N 6.095 127.256 121.223 -0.104 0.000 2.349 177 L HA 0.306 4.633 4.340 -0.020 0.000 0.275 177 L C 0.197 177.025 176.870 -0.070 0.000 1.115 177 L CA -0.502 54.213 54.840 -0.209 0.000 0.820 177 L CB 0.894 42.689 42.059 -0.440 0.000 1.135 177 L HN 0.600 nan 8.230 nan 0.000 0.445 178 K N 3.483 123.806 120.400 -0.127 0.000 2.401 178 K HA -0.003 4.305 4.320 -0.020 0.000 0.278 178 K C 0.968 177.454 176.600 -0.190 0.000 1.018 178 K CA -0.156 56.060 56.287 -0.120 0.000 0.981 178 K CB 0.849 33.267 32.500 -0.137 0.000 0.933 178 K HN 0.575 nan 8.250 nan 0.000 0.477 179 E N 0.986 121.026 120.200 -0.267 0.000 2.130 179 E HA -0.232 4.106 4.350 -0.020 0.000 0.196 179 E C 1.821 177.983 176.600 -0.729 0.000 0.998 179 E CA 1.877 57.864 56.400 -0.689 0.000 0.806 179 E CB -0.026 29.433 29.700 -0.402 0.000 0.738 179 E HN 0.696 nan 8.360 nan 0.000 0.459 180 S N 0.560 116.032 115.700 -0.381 0.000 2.440 180 S HA -0.119 4.339 4.470 -0.020 0.000 0.238 180 S C 2.113 176.558 174.600 -0.260 0.000 1.010 180 S CA 1.028 59.065 58.200 -0.272 0.000 0.972 180 S CB -0.379 62.722 63.200 -0.164 0.000 0.774 180 S HN 0.040 nan 8.310 nan 0.000 0.501 181 V N 1.010 120.743 119.914 -0.301 0.000 2.488 181 V HA -0.052 4.056 4.120 -0.020 0.000 0.246 181 V C 2.210 178.161 176.094 -0.238 0.000 1.046 181 V CA 1.657 63.826 62.300 -0.219 0.000 1.053 181 V CB -0.954 30.733 31.823 -0.226 0.000 0.679 181 V HN 0.870 nan 8.190 nan 0.000 0.458 182 Y N 0.111 120.160 120.300 -0.418 0.000 2.445 182 Y HA 0.458 4.999 4.550 -0.016 0.000 0.247 182 Y C 1.059 176.900 175.900 -0.099 0.000 1.129 182 Y CA -0.123 57.762 58.100 -0.359 0.000 1.251 182 Y CB -0.911 37.108 38.460 -0.736 0.000 1.176 182 Y HN 0.220 nan 8.280 nan 0.000 0.522 183 T N 0.000 114.312 114.554 -0.403 0.000 3.816 183 T HA 0.000 4.338 4.350 -0.020 0.000 0.228 183 T CA 0.000 61.968 62.100 -0.219 0.000 1.349 183 T CB 0.000 68.669 68.868 -0.331 0.000 0.612 183 T HN 0.000 nan 8.240 nan 0.000 0.658