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 1y6l_1_C DATA FIRST_RESID 0 DATA SEQUENCE STSAKRIQKE LAEITLDPPP NCSAGPKGDN IYEWRSTILG PPGSVYEGGV DATA SEQUENCE FFLDITFSPD YPFKPPKVTF RTRIYHCNIN SQGVICLDIL KDNWSPALTI DATA SEQUENCE SKVLLSICSL LTDCNPADPL VGSIATQYMT NRAEHDRMAR QWTKRYAT 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.649 174.600 0.082 0.000 1.055 0 S CA 0.000 58.252 58.200 0.087 0.000 1.107 0 S CB 0.000 63.272 63.200 0.120 0.000 0.593 1 T N 1.361 115.968 114.554 0.088 0.000 2.777 1 T HA -0.048 4.302 4.350 -0.000 0.000 0.266 1 T C 2.018 176.752 174.700 0.056 0.000 1.040 1 T CA 2.800 64.942 62.100 0.071 0.000 1.141 1 T CB -0.998 67.929 68.868 0.097 0.000 0.868 1 T HN 1.011 nan 8.240 nan 0.000 0.444 2 S N 1.318 117.082 115.700 0.108 0.000 2.355 2 S HA 0.073 4.543 4.470 -0.000 0.000 0.222 2 S C 2.451 177.030 174.600 -0.035 0.000 1.031 2 S CA 1.078 59.345 58.200 0.112 0.000 0.993 2 S CB -0.876 62.502 63.200 0.297 0.000 0.859 2 S HN 0.555 nan 8.310 nan 0.000 0.453 3 A N 2.463 125.299 122.820 0.027 0.000 1.877 3 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 3 A C 2.246 179.780 177.584 -0.084 0.000 1.186 3 A CA 1.817 53.801 52.037 -0.089 0.000 0.620 3 A CB -0.778 18.280 19.000 0.096 0.000 0.822 3 A HN 0.613 nan 8.150 nan 0.000 0.443 4 K N -0.519 119.870 120.400 -0.019 0.000 2.057 4 K HA -0.168 4.151 4.320 -0.000 0.000 0.207 4 K C 2.351 178.932 176.600 -0.032 0.000 1.049 4 K CA 1.487 57.764 56.287 -0.016 0.000 0.931 4 K CB -0.210 32.294 32.500 0.007 0.000 0.714 4 K HN 0.413 nan 8.250 nan 0.000 0.440 5 R N 0.661 121.140 120.500 -0.034 0.000 2.075 5 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 5 R C 2.223 178.497 176.300 -0.044 0.000 1.126 5 R CA 1.495 57.583 56.100 -0.021 0.000 0.963 5 R CB -0.253 30.040 30.300 -0.013 0.000 0.858 5 R HN 0.261 nan 8.270 nan 0.000 0.435 6 I N 0.685 121.140 120.570 -0.192 0.000 2.286 6 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 6 I C 2.674 178.725 176.117 -0.110 0.000 1.115 6 I CA 1.377 62.427 61.300 -0.416 0.000 1.392 6 I CB -0.241 37.233 38.000 -0.878 0.000 1.065 6 I HN 0.299 nan 8.210 nan 0.000 0.418 7 Q N 1.520 121.272 119.800 -0.080 0.000 2.119 7 Q HA -0.256 4.084 4.340 -0.000 0.000 0.201 7 Q C 2.179 178.189 176.000 0.016 0.000 0.972 7 Q CA 1.742 57.536 55.803 -0.014 0.000 0.847 7 Q CB -0.068 28.654 28.738 -0.027 0.000 0.903 7 Q HN 0.355 nan 8.270 nan 0.000 0.433 8 K N 0.174 120.580 120.400 0.010 0.000 2.026 8 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 8 K C 1.781 178.418 176.600 0.061 0.000 1.048 8 K CA 1.706 58.009 56.287 0.026 0.000 0.929 8 K CB -0.032 32.478 32.500 0.017 0.000 0.713 8 K HN 0.309 nan 8.250 nan 0.000 0.439 9 E N 0.510 120.762 120.200 0.087 0.000 2.153 9 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 9 E C 2.016 178.769 176.600 0.256 0.000 0.988 9 E CA 0.885 57.379 56.400 0.157 0.000 0.811 9 E CB -0.089 29.703 29.700 0.154 0.000 0.746 9 E HN 0.226 nan 8.360 nan 0.000 0.466 10 L N 1.144 122.536 121.223 0.281 0.000 2.046 10 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 10 L C 2.236 179.138 176.870 0.053 0.000 1.077 10 L CA 2.009 56.956 54.840 0.178 0.000 0.747 10 L CB -0.680 41.382 42.059 0.004 0.000 0.896 10 L HN 0.007 nan 8.230 nan 0.000 0.432 11 A N -0.669 122.175 122.820 0.040 0.000 1.902 11 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 11 A C 2.320 179.925 177.584 0.036 0.000 1.181 11 A CA 1.803 53.851 52.037 0.019 0.000 0.623 11 A CB -0.795 18.213 19.000 0.014 0.000 0.818 11 A HN 0.658 nan 8.150 nan 0.000 0.443 12 E N -0.438 119.798 120.200 0.061 0.000 2.058 12 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 12 E C 1.869 178.512 176.600 0.072 0.000 0.997 12 E CA 1.469 57.907 56.400 0.064 0.000 0.801 12 E CB -0.222 29.523 29.700 0.076 0.000 0.746 12 E HN 0.626 nan 8.360 nan 0.000 0.450 13 I N 0.328 120.961 120.570 0.105 0.000 2.876 13 I HA -0.128 4.042 4.170 -0.000 0.000 0.264 13 I C 1.642 177.797 176.117 0.062 0.000 1.204 13 I CA 0.867 62.234 61.300 0.111 0.000 1.485 13 I CB 0.076 38.195 38.000 0.199 0.000 1.103 13 I HN 0.162 nan 8.210 nan 0.000 0.446 14 T N 1.204 115.777 114.554 0.031 0.000 2.812 14 T HA -0.125 4.225 4.350 -0.000 0.000 0.264 14 T C 1.715 176.419 174.700 0.007 0.000 1.042 14 T CA 1.195 63.294 62.100 -0.003 0.000 1.140 14 T CB -0.154 68.695 68.868 -0.033 0.000 0.870 14 T HN 0.235 nan 8.240 nan 0.000 0.445 15 L N 1.246 122.478 121.223 0.015 0.000 2.027 15 L HA 0.078 4.418 4.340 -0.000 0.000 0.206 15 L C -0.062 176.821 176.870 0.022 0.000 1.074 15 L CA 1.806 56.655 54.840 0.015 0.000 0.745 15 L CB -0.035 42.034 42.059 0.016 0.000 0.898 15 L HN 0.066 nan 8.230 nan 0.000 0.433 16 D N 1.085 121.504 120.400 0.032 0.000 2.443 16 D HA 0.306 4.946 4.640 -0.000 0.000 0.281 16 D C -2.481 173.847 176.300 0.046 0.000 1.210 16 D CA -1.116 52.905 54.000 0.035 0.000 0.875 16 D CB 0.942 41.762 40.800 0.034 0.000 1.125 16 D HN 0.225 nan 8.370 nan 0.000 0.503 17 P HA 0.307 nan 4.420 nan 0.000 0.276 17 P C -2.605 174.728 177.300 0.055 0.000 1.244 17 P CA -1.302 61.832 63.100 0.056 0.000 0.801 17 P CB 0.330 32.058 31.700 0.048 0.000 1.006 18 P HA 0.255 nan 4.420 nan 0.000 0.272 18 P C -2.384 174.947 177.300 0.052 0.000 1.230 18 P CA -1.315 61.818 63.100 0.056 0.000 0.788 18 P CB -1.370 30.366 31.700 0.060 0.000 0.949 19 P HA 0.008 nan 4.420 nan 0.000 0.265 19 P C -0.266 177.068 177.300 0.056 0.000 1.193 19 P CA 0.469 63.599 63.100 0.049 0.000 0.765 19 P CB -0.249 31.479 31.700 0.048 0.000 0.823 20 N N -1.589 117.145 118.700 0.057 0.000 2.782 20 N HA -0.186 4.554 4.740 -0.000 0.000 0.251 20 N C -0.506 175.044 175.510 0.068 0.000 1.101 20 N CA 0.435 53.525 53.050 0.066 0.000 0.764 20 N CB -1.593 36.941 38.487 0.079 0.000 1.122 20 N HN 0.511 nan 8.380 nan 0.000 0.561 21 C N 0.772 120.109 119.300 0.061 0.000 2.782 21 C HA 0.756 5.216 4.460 -0.000 0.000 0.328 21 C C -0.525 174.503 174.990 0.064 0.000 1.145 21 C CA 0.213 59.268 59.018 0.062 0.000 1.358 21 C CB 1.344 29.120 27.740 0.059 0.000 1.841 21 C HN 0.386 nan 8.230 nan 0.000 0.477 22 S N 3.792 119.533 115.700 0.069 0.000 2.632 22 S HA 0.985 5.455 4.470 -0.000 0.000 0.289 22 S C -0.775 173.875 174.600 0.084 0.000 1.115 22 S CA -0.066 58.172 58.200 0.065 0.000 0.889 22 S CB 1.903 65.129 63.200 0.044 0.000 1.116 22 S HN 2.301 nan 8.310 nan 0.000 0.486 23 A N 0.024 122.889 122.820 0.076 0.000 2.577 23 A HA 0.951 5.271 4.320 -0.000 0.000 0.297 23 A C -0.190 177.327 177.584 -0.112 0.000 1.060 23 A CA -0.225 51.885 52.037 0.121 0.000 0.697 23 A CB 0.949 20.156 19.000 0.344 0.000 1.281 23 A HN 2.159 nan 8.150 nan 0.000 0.402 24 G N 0.375 109.009 108.800 -0.277 0.000 2.506 24 G HA2 0.696 4.656 3.960 -0.000 0.000 0.292 24 G HA3 0.696 4.656 3.960 -0.000 0.000 0.292 24 G C -3.607 170.822 174.900 -0.785 0.000 1.425 24 G CA -0.879 43.678 45.100 -0.905 0.000 0.788 24 G HN 0.543 nan 8.290 nan 0.000 0.490 25 P HA 0.229 nan 4.420 nan 0.000 0.269 25 P C 0.417 177.622 177.300 -0.158 0.000 1.209 25 P CA -0.130 62.711 63.100 -0.431 0.000 0.776 25 P CB 0.968 32.483 31.700 -0.308 0.000 0.876 26 K N 0.861 121.254 120.400 -0.012 0.000 2.296 26 K HA 0.135 4.455 4.320 -0.000 0.000 0.200 26 K C 1.201 177.788 176.600 -0.022 0.000 1.048 26 K CA 0.837 57.116 56.287 -0.014 0.000 0.966 26 K CB -0.029 32.486 32.500 0.025 0.000 0.754 26 K HN 0.691 nan 8.250 nan 0.000 0.466 27 G N -0.019 108.776 108.800 -0.009 0.000 2.588 27 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.281 27 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.281 27 G C -0.830 174.072 174.900 0.003 0.000 1.223 27 G CA -0.467 44.628 45.100 -0.009 0.000 0.871 27 G HN -0.156 nan 8.290 nan 0.000 0.492 28 D N 0.303 120.712 120.400 0.014 0.000 2.219 28 D HA -0.052 4.588 4.640 -0.000 0.000 0.205 28 D C 0.949 177.287 176.300 0.063 0.000 0.970 28 D CA 0.661 54.676 54.000 0.025 0.000 0.851 28 D CB 0.033 40.845 40.800 0.020 0.000 0.943 28 D HN 0.221 nan 8.370 nan 0.000 0.488 29 N N 1.283 120.036 118.700 0.088 0.000 2.402 29 N HA -0.025 4.715 4.740 -0.000 0.000 0.259 29 N C 0.602 176.247 175.510 0.225 0.000 1.167 29 N CA 0.025 53.169 53.050 0.158 0.000 0.949 29 N CB 0.097 38.667 38.487 0.138 0.000 1.212 29 N HN 0.094 nan 8.380 nan 0.000 0.493 30 I N 3.311 124.026 120.570 0.242 0.000 3.444 30 I HA -0.135 4.035 4.170 -0.000 0.000 0.287 30 I C 0.282 176.521 176.117 0.202 0.000 1.302 30 I CA 0.478 61.891 61.300 0.187 0.000 1.368 30 I CB -0.001 38.025 38.000 0.043 0.000 1.048 30 I HN 0.573 nan 8.210 nan 0.000 0.487 31 Y N 0.559 120.953 120.300 0.157 0.000 2.546 31 Y HA 0.089 4.639 4.550 -0.000 0.000 0.287 31 Y C 0.599 176.661 175.900 0.271 0.000 1.158 31 Y CA -0.001 58.196 58.100 0.162 0.000 1.307 31 Y CB 0.251 38.763 38.460 0.086 0.000 1.036 31 Y HN 0.060 nan 8.280 nan 0.000 0.532 32 E N -0.194 120.267 120.200 0.435 0.000 2.145 32 E HA 0.120 4.470 4.350 -0.000 0.000 0.262 32 E C -1.384 175.515 176.600 0.498 0.000 0.883 32 E CA -0.293 56.309 56.400 0.337 0.000 0.748 32 E CB 0.962 30.782 29.700 0.200 0.000 1.140 32 E HN 0.113 nan 8.360 nan 0.000 0.417 33 W N 1.402 122.745 121.300 0.072 0.000 2.736 33 W HA 0.524 5.184 4.660 -0.000 0.000 0.355 33 W C 0.480 176.994 176.519 -0.008 0.000 1.102 33 W CA -0.941 56.431 57.345 0.046 0.000 1.164 33 W CB 1.022 30.540 29.460 0.096 0.000 1.422 33 W HN 0.304 nan 8.180 nan 0.000 0.572 34 R N 0.878 121.512 120.500 0.223 0.000 2.854 34 R HA 0.715 5.055 4.340 -0.000 0.000 0.271 34 R C -0.975 175.404 176.300 0.131 0.000 0.994 34 R CA -0.467 55.702 56.100 0.114 0.000 0.945 34 R CB 2.102 32.416 30.300 0.023 0.000 1.194 34 R HN 0.421 nan 8.270 nan 0.000 0.476 35 S N 0.683 116.451 115.700 0.114 0.000 2.541 35 S HA 0.499 4.969 4.470 -0.000 0.000 0.280 35 S C -1.420 173.278 174.600 0.164 0.000 1.112 35 S CA -0.521 57.750 58.200 0.118 0.000 0.925 35 S CB 1.983 65.229 63.200 0.077 0.000 1.067 35 S HN 0.566 nan 8.310 nan 0.000 0.479 36 T N 4.646 119.301 114.554 0.167 0.000 2.779 36 T HA 0.586 4.936 4.350 -0.000 0.000 0.280 36 T C -0.579 174.167 174.700 0.077 0.000 0.987 36 T CA -0.351 61.858 62.100 0.182 0.000 0.966 36 T CB 0.494 69.498 68.868 0.227 0.000 0.933 36 T HN 0.562 nan 8.240 nan 0.000 0.442 37 I N 3.650 124.246 120.570 0.044 0.000 2.466 37 I HA 0.382 4.552 4.170 -0.000 0.000 0.289 37 I C -0.432 175.783 176.117 0.163 0.000 1.026 37 I CA -0.976 60.370 61.300 0.077 0.000 1.078 37 I CB 1.791 39.811 38.000 0.033 0.000 1.249 37 I HN 0.358 nan 8.210 nan 0.000 0.429 38 L N 4.983 126.293 121.223 0.145 0.000 2.350 38 L HA 0.446 4.786 4.340 -0.000 0.000 0.275 38 L C 1.026 178.054 176.870 0.264 0.000 1.099 38 L CA -0.565 54.381 54.840 0.176 0.000 0.808 38 L CB 0.665 42.790 42.059 0.110 0.000 1.149 38 L HN 0.662 nan 8.230 nan 0.000 0.442 39 G N 2.650 111.686 108.800 0.393 0.000 2.305 39 G HA2 0.221 4.181 3.960 -0.000 0.000 0.243 39 G HA3 0.221 4.181 3.960 -0.000 0.000 0.243 39 G C -2.447 172.609 174.900 0.260 0.000 1.288 39 G CA -0.720 44.636 45.100 0.427 0.000 0.901 39 G HN 0.373 nan 8.290 nan 0.000 0.516 40 P HA 0.071 nan 4.420 nan 0.000 0.262 40 P C -2.099 175.288 177.300 0.144 0.000 1.182 40 P CA -0.653 62.544 63.100 0.161 0.000 0.761 40 P CB 0.313 32.108 31.700 0.157 0.000 0.795 41 P HA -0.047 nan 4.420 nan 0.000 0.264 41 P C 0.961 178.308 177.300 0.078 0.000 1.193 41 P CA 1.012 64.164 63.100 0.087 0.000 0.763 41 P CB 0.273 32.014 31.700 0.069 0.000 0.810 42 G N 2.077 110.917 108.800 0.067 0.000 2.184 42 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.264 42 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.264 42 G C 0.379 175.312 174.900 0.056 0.000 0.975 42 G CA 0.503 45.636 45.100 0.054 0.000 0.642 42 G HN 0.900 nan 8.290 nan 0.000 0.536 43 S N -0.680 115.069 115.700 0.081 0.000 2.669 43 S HA 0.575 5.045 4.470 -0.000 0.000 0.270 43 S C 1.858 176.456 174.600 -0.002 0.000 1.225 43 S CA 0.401 58.644 58.200 0.072 0.000 0.991 43 S CB 1.798 65.100 63.200 0.169 0.000 0.987 43 S HN 1.590 nan 8.310 nan 0.000 0.552 44 V N -1.137 118.689 119.914 -0.146 0.000 2.867 44 V HA -0.070 4.050 4.120 -0.000 0.000 0.260 44 V C 1.229 177.127 176.094 -0.327 0.000 1.099 44 V CA 1.087 63.216 62.300 -0.285 0.000 1.122 44 V CB -1.801 29.763 31.823 -0.431 0.000 0.708 44 V HN 0.868 nan 8.190 nan 0.000 0.490 45 Y N 0.530 120.934 120.300 0.173 0.000 2.466 45 Y HA 0.379 4.929 4.550 0.000 0.000 0.272 45 Y C 1.342 177.407 175.900 0.276 0.000 1.169 45 Y CA -0.917 57.349 58.100 0.277 0.000 1.285 45 Y CB -0.502 38.101 38.460 0.239 0.000 1.078 45 Y HN 0.353 nan 8.280 nan 0.000 0.523 46 E N 0.673 121.020 120.200 0.245 0.000 2.608 46 E HA 0.081 4.431 4.350 -0.000 0.000 0.259 46 E C 1.318 178.009 176.600 0.152 0.000 0.951 46 E CA 1.231 57.737 56.400 0.177 0.000 0.945 46 E CB 0.005 29.767 29.700 0.104 0.000 0.916 46 E HN 0.648 nan 8.360 nan 0.000 0.477 47 G N 2.650 111.525 108.800 0.125 0.000 2.205 47 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.261 47 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.261 47 G C 0.453 175.375 174.900 0.036 0.000 0.980 47 G CA 0.049 45.191 45.100 0.071 0.000 0.632 47 G HN 0.866 nan 8.290 nan 0.000 0.533 48 G N -0.769 108.085 108.800 0.090 0.000 2.444 48 G HA2 0.598 4.558 3.960 -0.000 0.000 0.268 48 G HA3 0.598 4.558 3.960 -0.000 0.000 0.268 48 G C -0.372 174.349 174.900 -0.297 0.000 1.203 48 G CA 0.223 45.230 45.100 -0.155 0.000 0.835 48 G HN 0.974 nan 8.290 nan 0.000 0.543 49 V N 2.048 121.602 119.914 -0.601 0.000 2.378 49 V HA 0.468 4.588 4.120 -0.000 0.000 0.288 49 V C -0.900 174.629 176.094 -0.943 0.000 1.016 49 V CA -0.495 61.478 62.300 -0.545 0.000 0.840 49 V CB 0.734 32.339 31.823 -0.364 0.000 0.994 49 V HN 0.555 nan 8.190 nan 0.000 0.431 50 F N 4.516 124.218 119.950 -0.413 0.000 2.495 50 F HA 0.729 5.256 4.527 -0.000 0.000 0.327 50 F C -0.375 175.089 175.800 -0.559 0.000 1.103 50 F CA -0.713 57.053 58.000 -0.391 0.000 0.949 50 F CB 1.647 40.629 39.000 -0.030 0.000 1.142 50 F HN 0.273 nan 8.300 nan 0.000 0.457 51 F N 3.060 123.063 119.950 0.089 0.000 2.450 51 F HA 0.723 5.250 4.527 0.000 0.000 0.332 51 F C -0.640 175.079 175.800 -0.134 0.000 1.093 51 F CA -1.127 56.859 58.000 -0.023 0.000 1.003 51 F CB 1.355 40.354 39.000 -0.001 0.000 1.151 51 F HN 0.097 nan 8.300 nan 0.000 0.474 52 L N 2.411 123.645 121.223 0.019 0.000 2.370 52 L HA 0.518 4.858 4.340 -0.000 0.000 0.266 52 L C -0.771 176.083 176.870 -0.027 0.000 1.002 52 L CA -0.640 54.117 54.840 -0.138 0.000 0.818 52 L CB 1.780 43.647 42.059 -0.321 0.000 1.325 52 L HN 0.423 nan 8.230 nan 0.000 0.418 53 D N 2.325 122.701 120.400 -0.040 0.000 2.192 53 D HA 0.621 5.261 4.640 -0.000 0.000 0.246 53 D C -0.705 175.548 176.300 -0.078 0.000 1.042 53 D CA -0.007 53.979 54.000 -0.024 0.000 0.847 53 D CB 2.402 43.194 40.800 -0.014 0.000 1.186 53 D HN 0.264 nan 8.370 nan 0.000 0.461 54 I N 1.058 121.580 120.570 -0.081 0.000 2.466 54 I HA 0.208 4.378 4.170 -0.000 0.000 0.289 54 I C -0.351 175.605 176.117 -0.268 0.000 1.026 54 I CA -0.429 60.719 61.300 -0.253 0.000 1.078 54 I CB 2.314 40.119 38.000 -0.325 0.000 1.249 54 I HN 0.023 nan 8.210 nan 0.000 0.429 55 T N 5.965 120.307 114.554 -0.353 0.000 2.847 55 T HA 0.510 4.860 4.350 -0.000 0.000 0.291 55 T C -0.522 173.970 174.700 -0.346 0.000 0.998 55 T CA -0.374 61.599 62.100 -0.211 0.000 0.967 55 T CB 0.475 69.287 68.868 -0.093 0.000 0.954 55 T HN 0.093 nan 8.240 nan 0.000 0.441 56 F N 2.517 122.312 119.950 -0.259 0.000 2.384 56 F HA 0.435 4.962 4.527 -0.000 0.000 0.338 56 F C 1.472 177.278 175.800 0.009 0.000 1.103 56 F CA -0.694 57.111 58.000 -0.325 0.000 1.157 56 F CB 0.920 39.535 39.000 -0.643 0.000 1.167 56 F HN 0.497 nan 8.300 nan 0.000 0.529 57 S N 2.342 118.170 115.700 0.213 0.000 2.617 57 S HA 0.295 4.764 4.470 -0.000 0.000 0.269 57 S C -2.011 172.780 174.600 0.317 0.000 1.292 57 S CA -1.182 57.135 58.200 0.195 0.000 1.010 57 S CB 1.313 64.587 63.200 0.123 0.000 0.944 57 S HN 0.368 nan 8.310 nan 0.000 0.536 58 P HA -0.079 nan 4.420 nan 0.000 0.217 58 P C 0.395 177.841 177.300 0.244 0.000 1.148 58 P CA 1.165 64.343 63.100 0.130 0.000 0.828 58 P CB -0.085 31.612 31.700 -0.006 0.000 0.783 59 D N -2.738 117.796 120.400 0.224 0.000 2.363 59 D HA -0.068 4.572 4.640 -0.000 0.000 0.226 59 D C 0.435 176.890 176.300 0.259 0.000 1.020 59 D CA 0.127 54.289 54.000 0.271 0.000 0.892 59 D CB -0.846 40.101 40.800 0.244 0.000 0.900 59 D HN 0.201 nan 8.370 nan 0.000 0.531 60 Y N 2.258 122.616 120.300 0.097 0.000 2.811 60 Y HA 0.001 4.551 4.550 -0.000 0.000 0.334 60 Y C -1.501 174.262 175.900 -0.228 0.000 1.247 60 Y CA -1.211 56.880 58.100 -0.014 0.000 1.526 60 Y CB 0.898 39.388 38.460 0.050 0.000 1.284 60 Y HN -0.046 nan 8.280 nan 0.000 0.586 61 P HA 0.093 nan 4.420 nan 0.000 0.254 61 P C -0.098 176.953 177.300 -0.414 0.000 1.494 61 P CA 0.488 62.906 63.100 -1.138 0.000 0.961 61 P CB -0.491 30.624 31.700 -0.975 0.000 1.493 62 F N -0.273 119.723 119.950 0.076 0.000 2.765 62 F HA 0.269 4.796 4.527 -0.000 0.000 0.302 62 F C 0.982 176.882 175.800 0.166 0.000 1.111 62 F CA -0.067 58.025 58.000 0.154 0.000 1.359 62 F CB 0.322 39.372 39.000 0.082 0.000 1.097 62 F HN -0.190 nan 8.300 nan 0.000 0.577 63 K N 0.730 121.222 120.400 0.152 0.000 2.464 63 K HA 0.375 4.695 4.320 -0.000 0.000 0.253 63 K C -2.754 173.478 176.600 -0.614 0.000 0.933 63 K CA -2.526 53.707 56.287 -0.091 0.000 0.801 63 K CB 1.843 34.339 32.500 -0.005 0.000 1.271 63 K HN -0.349 nan 8.250 nan 0.000 0.430 64 P HA 0.177 nan 4.420 nan 0.000 0.272 64 P C -2.511 174.311 177.300 -0.796 0.000 1.223 64 P CA -1.281 60.800 63.100 -1.699 0.000 0.784 64 P CB -0.045 31.078 31.700 -0.961 0.000 0.923 65 P HA 0.140 nan 4.420 nan 0.000 0.270 65 P C -0.172 176.852 177.300 -0.461 0.000 1.223 65 P CA 0.015 62.725 63.100 -0.649 0.000 0.785 65 P CB 0.348 31.486 31.700 -0.937 0.000 0.923 66 K N 1.736 121.910 120.400 -0.376 0.000 2.276 66 K HA 0.360 4.680 4.320 -0.000 0.000 0.285 66 K C -1.293 175.150 176.600 -0.262 0.000 1.062 66 K CA -0.434 55.700 56.287 -0.254 0.000 0.918 66 K CB 0.185 32.581 32.500 -0.174 0.000 1.055 66 K HN 0.166 nan 8.250 nan 0.000 0.477 67 V N 3.832 123.626 119.914 -0.200 0.000 2.487 67 V HA 0.380 4.500 4.120 -0.000 0.000 0.298 67 V C -0.403 175.645 176.094 -0.076 0.000 1.028 67 V CA -0.825 61.376 62.300 -0.164 0.000 0.860 67 V CB 1.569 33.288 31.823 -0.173 0.000 0.991 67 V HN 0.976 nan 8.190 nan 0.000 0.427 68 T N 0.856 115.378 114.554 -0.053 0.000 2.912 68 T HA 0.703 5.053 4.350 -0.000 0.000 0.299 68 T C -0.783 173.949 174.700 0.053 0.000 1.052 68 T CA -0.546 61.574 62.100 0.033 0.000 0.996 68 T CB 1.373 70.255 68.868 0.023 0.000 1.070 68 T HN 0.117 nan 8.240 nan 0.000 0.465 69 F N 2.040 121.973 119.950 -0.029 0.000 2.504 69 F HA 0.392 4.919 4.527 -0.000 0.000 0.369 69 F C 1.996 177.824 175.800 0.046 0.000 1.082 69 F CA -0.601 57.405 58.000 0.010 0.000 1.216 69 F CB 0.839 39.828 39.000 -0.019 0.000 1.108 69 F HN 0.602 nan 8.300 nan 0.000 0.554 70 R N 0.710 121.325 120.500 0.192 0.000 2.080 70 R HA 0.013 4.353 4.340 -0.000 0.000 0.222 70 R C 0.387 176.821 176.300 0.223 0.000 1.107 70 R CA 0.789 56.999 56.100 0.182 0.000 0.980 70 R CB -0.085 30.323 30.300 0.180 0.000 0.879 70 R HN 0.538 nan 8.270 nan 0.000 0.439 71 T N 2.079 116.821 114.554 0.312 0.000 2.834 71 T HA 0.128 4.478 4.350 -0.000 0.000 0.298 71 T C 0.178 175.067 174.700 0.315 0.000 0.966 71 T CA -0.076 62.211 62.100 0.310 0.000 1.141 71 T CB 0.868 69.932 68.868 0.326 0.000 0.905 71 T HN 0.105 nan 8.240 nan 0.000 0.535 72 R N 2.415 122.988 120.500 0.121 0.000 2.538 72 R HA 0.365 4.705 4.340 -0.000 0.000 0.282 72 R C -0.194 176.284 176.300 0.297 0.000 1.009 72 R CA 0.186 56.286 56.100 0.000 0.000 1.063 72 R CB 0.248 30.173 30.300 -0.625 0.000 0.945 72 R HN 0.591 nan 8.270 nan 0.000 0.414 73 I N 2.457 123.235 120.570 0.347 0.000 2.722 73 I HA 0.175 4.345 4.170 -0.000 0.000 0.295 73 I C -1.506 174.890 176.117 0.465 0.000 1.161 73 I CA -1.080 60.467 61.300 0.411 0.000 1.032 73 I CB 1.742 39.651 38.000 -0.153 0.000 1.244 73 I HN 0.563 nan 8.210 nan 0.000 0.421 74 Y N 7.471 127.970 120.300 0.330 0.000 2.518 74 Y HA 0.455 5.005 4.550 -0.000 0.000 0.344 74 Y C -0.843 175.083 175.900 0.044 0.000 0.982 74 Y CA 0.204 58.202 58.100 -0.171 0.000 1.234 74 Y CB -0.036 38.009 38.460 -0.691 0.000 1.114 74 Y HN 0.469 nan 8.280 nan 0.000 0.515 75 H N 4.650 123.525 119.070 -0.326 0.000 3.129 75 H HA 0.116 4.672 4.556 -0.000 0.000 0.342 75 H C 0.339 175.509 175.328 -0.263 0.000 1.092 75 H CA -0.452 55.491 56.048 -0.176 0.000 1.310 75 H CB 1.145 30.747 29.762 -0.267 0.000 1.932 75 H HN 0.817 nan 8.280 nan 0.000 0.507 76 C N 2.912 122.075 119.300 -0.229 0.000 2.437 76 C HA 0.107 4.567 4.460 -0.000 0.000 0.283 76 C C 1.129 176.101 174.990 -0.030 0.000 1.424 76 C CA 0.441 59.363 59.018 -0.160 0.000 1.782 76 C CB -0.655 26.952 27.740 -0.222 0.000 1.833 76 C HN 0.564 nan 8.230 nan 0.000 0.532 77 N N 0.780 119.596 118.700 0.193 0.000 2.203 77 N HA 0.353 5.093 4.740 -0.000 0.000 0.207 77 N C -0.307 175.151 175.510 -0.088 0.000 1.130 77 N CA 0.287 53.369 53.050 0.054 0.000 0.861 77 N CB 0.788 39.322 38.487 0.078 0.000 1.005 77 N HN 0.578 nan 8.380 nan 0.000 0.507 78 I N 1.733 122.224 120.570 -0.132 0.000 2.500 78 I HA 0.151 4.321 4.170 -0.000 0.000 0.286 78 I C -0.490 175.535 176.117 -0.153 0.000 1.063 78 I CA -1.010 60.142 61.300 -0.247 0.000 1.062 78 I CB 1.627 39.269 38.000 -0.597 0.000 1.223 78 I HN -0.071 nan 8.210 nan 0.000 0.435 79 N N 3.295 121.941 118.700 -0.091 0.000 2.476 79 N HA 0.159 4.899 4.740 -0.000 0.000 0.287 79 N C 1.049 176.553 175.510 -0.010 0.000 1.262 79 N CA -0.287 52.736 53.050 -0.046 0.000 0.980 79 N CB 0.465 38.934 38.487 -0.030 0.000 1.163 79 N HN 0.522 nan 8.380 nan 0.000 0.592 80 S N -1.861 113.851 115.700 0.021 0.000 2.469 80 S HA -0.151 4.319 4.470 -0.000 0.000 0.238 80 S C 0.930 175.542 174.600 0.018 0.000 0.998 80 S CA 0.721 58.944 58.200 0.038 0.000 0.957 80 S CB -0.406 62.822 63.200 0.047 0.000 0.764 80 S HN 0.583 nan 8.310 nan 0.000 0.514 81 Q N 0.457 120.266 119.800 0.014 0.000 2.360 81 Q HA 0.284 4.624 4.340 -0.000 0.000 0.202 81 Q C 1.448 177.467 176.000 0.031 0.000 0.915 81 Q CA 0.614 56.427 55.803 0.016 0.000 0.943 81 Q CB 0.061 28.805 28.738 0.009 0.000 1.064 81 Q HN 0.796 nan 8.270 nan 0.000 0.511 82 G N 0.603 109.425 108.800 0.038 0.000 2.148 82 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.254 82 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.254 82 G C 0.263 175.204 174.900 0.067 0.000 0.981 82 G CA 0.279 45.429 45.100 0.084 0.000 0.670 82 G HN 0.242 nan 8.290 nan 0.000 0.528 83 V N 1.251 121.174 119.914 0.015 0.000 2.585 83 V HA 0.378 4.498 4.120 -0.000 0.000 0.296 83 V C 1.021 177.102 176.094 -0.022 0.000 1.035 83 V CA 0.281 62.581 62.300 -0.000 0.000 1.084 83 V CB 1.251 33.066 31.823 -0.014 0.000 0.953 83 V HN 0.317 nan 8.190 nan 0.000 0.483 84 I N 4.594 125.158 120.570 -0.010 0.000 2.339 84 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 84 I C 0.073 176.168 176.117 -0.037 0.000 0.994 84 I CA -0.123 61.156 61.300 -0.035 0.000 1.191 84 I CB 1.351 39.362 38.000 0.018 0.000 1.343 84 I HN 0.607 nan 8.210 nan 0.000 0.458 85 C N 8.654 127.924 119.300 -0.050 0.000 2.227 85 C HA 0.666 5.126 4.460 -0.000 0.000 0.333 85 C C -0.503 174.473 174.990 -0.022 0.000 1.145 85 C CA -0.235 58.765 59.018 -0.031 0.000 1.643 85 C CB -1.004 26.718 27.740 -0.030 0.000 2.185 85 C HN 0.635 nan 8.230 nan 0.000 0.497 86 L N 6.177 127.395 121.223 -0.008 0.000 2.526 86 L HA 0.464 4.804 4.340 -0.000 0.000 0.263 86 L C 0.629 177.514 176.870 0.026 0.000 0.943 86 L CA 0.210 55.054 54.840 0.006 0.000 0.859 86 L CB 1.536 43.599 42.059 0.007 0.000 1.313 86 L HN 0.567 nan 8.230 nan 0.000 0.406 87 D N 2.927 123.347 120.400 0.033 0.000 2.106 87 D HA -0.205 4.435 4.640 -0.000 0.000 0.191 87 D C 1.910 178.264 176.300 0.090 0.000 0.997 87 D CA 2.044 56.074 54.000 0.050 0.000 0.834 87 D CB 0.152 40.976 40.800 0.040 0.000 0.956 87 D HN 0.657 nan 8.370 nan 0.000 0.448 88 I N 0.504 121.137 120.570 0.105 0.000 2.479 88 I HA -0.255 3.915 4.170 -0.000 0.000 0.258 88 I C 1.719 177.992 176.117 0.260 0.000 1.165 88 I CA 0.923 62.339 61.300 0.193 0.000 1.422 88 I CB 0.143 38.246 38.000 0.172 0.000 1.087 88 I HN -0.010 nan 8.210 nan 0.000 0.441 89 L N -0.382 120.912 121.223 0.119 0.000 2.592 89 L HA 0.070 4.410 4.340 -0.000 0.000 0.227 89 L C 1.548 178.426 176.870 0.014 0.000 1.127 89 L CA 0.002 54.860 54.840 0.031 0.000 0.884 89 L CB -0.228 41.818 42.059 -0.021 0.000 1.065 89 L HN 0.088 nan 8.230 nan 0.000 0.457 90 K N -0.813 119.629 120.400 0.071 0.000 3.271 90 K HA 0.146 4.466 4.320 -0.000 0.000 0.309 90 K C 0.167 176.832 176.600 0.110 0.000 0.985 90 K CA -0.337 55.986 56.287 0.059 0.000 1.306 90 K CB -0.426 32.093 32.500 0.033 0.000 3.443 90 K HN -0.277 nan 8.250 nan 0.000 1.110 91 D N 1.354 121.804 120.400 0.084 0.000 2.352 91 D HA 0.004 4.644 4.640 -0.000 0.000 0.236 91 D C 0.026 176.377 176.300 0.086 0.000 1.148 91 D CA 0.297 54.349 54.000 0.086 0.000 0.844 91 D CB 0.024 40.856 40.800 0.054 0.000 0.933 91 D HN 0.159 nan 8.370 nan 0.000 0.507 92 N N 0.022 118.786 118.700 0.107 0.000 2.235 92 N HA -0.005 4.735 4.740 -0.000 0.000 0.231 92 N C -0.622 174.957 175.510 0.115 0.000 1.177 92 N CA -0.463 52.637 53.050 0.083 0.000 0.874 92 N CB 0.189 38.706 38.487 0.049 0.000 1.097 92 N HN 0.220 nan 8.380 nan 0.000 0.518 93 W N 1.586 122.888 121.300 0.004 0.000 2.218 93 W HA 0.347 5.007 4.660 -0.000 0.000 0.326 93 W C -0.242 176.281 176.519 0.006 0.000 1.276 93 W CA 0.002 57.350 57.345 0.005 0.000 1.210 93 W CB 0.918 30.384 29.460 0.011 0.000 1.143 93 W HN 0.016 nan 8.180 nan 0.000 0.563 94 S N 5.542 120.701 115.700 -0.901 0.000 2.549 94 S HA 0.449 4.919 4.470 -0.000 0.000 0.280 94 S C -2.169 171.782 174.600 -1.082 0.000 1.109 94 S CA -1.445 56.349 58.200 -0.676 0.000 0.905 94 S CB 2.345 65.310 63.200 -0.392 0.000 1.081 94 S HN 0.258 nan 8.310 nan 0.000 0.477 95 P HA 0.111 nan 4.420 nan 0.000 0.228 95 P C 0.906 177.992 177.300 -0.356 0.000 1.151 95 P CA 0.976 63.898 63.100 -0.298 0.000 0.770 95 P CB 0.013 31.697 31.700 -0.028 0.000 0.786 96 A N -1.421 121.184 122.820 -0.359 0.000 2.208 96 A HA 0.059 4.379 4.320 -0.000 0.000 0.209 96 A C 1.001 178.395 177.584 -0.317 0.000 1.161 96 A CA 0.355 52.233 52.037 -0.264 0.000 0.782 96 A CB -0.768 18.114 19.000 -0.195 0.000 0.816 96 A HN 0.126 nan 8.150 nan 0.000 0.477 97 L N 0.137 121.013 121.223 -0.578 0.000 2.454 97 L HA 0.426 4.766 4.340 -0.000 0.000 0.256 97 L C 0.767 177.499 176.870 -0.231 0.000 1.136 97 L CA -0.174 54.338 54.840 -0.547 0.000 0.804 97 L CB 1.319 42.785 42.059 -0.988 0.000 1.181 97 L HN 0.367 nan 8.230 nan 0.000 0.469 98 T N -2.714 111.861 114.554 0.035 0.000 2.883 98 T HA 0.299 4.649 4.350 -0.000 0.000 0.296 98 T C 0.538 175.432 174.700 0.324 0.000 1.117 98 T CA -0.694 61.558 62.100 0.253 0.000 1.006 98 T CB 1.587 70.542 68.868 0.144 0.000 1.191 98 T HN 0.397 nan 8.240 nan 0.000 0.508 99 I N 1.376 122.136 120.570 0.316 0.000 2.335 99 I HA -0.091 4.079 4.170 -0.000 0.000 0.251 99 I C 2.399 178.602 176.117 0.143 0.000 1.129 99 I CA 1.623 63.020 61.300 0.161 0.000 1.402 99 I CB -0.525 37.486 38.000 0.017 0.000 1.069 99 I HN 0.780 nan 8.210 nan 0.000 0.424 100 S N 0.318 116.114 115.700 0.159 0.000 2.368 100 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 100 S C 1.970 176.628 174.600 0.097 0.000 1.030 100 S CA 1.096 59.372 58.200 0.126 0.000 0.999 100 S CB -0.240 63.028 63.200 0.113 0.000 0.844 100 S HN 0.322 nan 8.310 nan 0.000 0.459 101 K N 1.260 121.718 120.400 0.097 0.000 2.097 101 K HA 0.072 4.392 4.320 -0.000 0.000 0.206 101 K C 2.057 178.709 176.600 0.088 0.000 1.049 101 K CA 0.644 56.975 56.287 0.074 0.000 0.933 101 K CB -1.184 31.342 32.500 0.044 0.000 0.717 101 K HN 0.250 nan 8.250 nan 0.000 0.442 102 V N 1.511 121.500 119.914 0.125 0.000 2.287 102 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 102 V C 2.360 178.486 176.094 0.054 0.000 1.053 102 V CA 1.579 63.943 62.300 0.106 0.000 1.027 102 V CB -0.422 31.461 31.823 0.101 0.000 0.646 102 V HN 0.175 nan 8.190 nan 0.000 0.447 103 L N -1.105 120.148 121.223 0.050 0.000 2.109 103 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 103 L C 2.382 179.275 176.870 0.040 0.000 1.086 103 L CA 1.149 56.010 54.840 0.034 0.000 0.760 103 L CB -0.465 41.624 42.059 0.050 0.000 0.910 103 L HN 0.280 nan 8.230 nan 0.000 0.437 104 L N -0.931 120.322 121.223 0.051 0.000 2.042 104 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 104 L C 2.862 179.756 176.870 0.041 0.000 1.076 104 L CA 1.472 56.339 54.840 0.046 0.000 0.749 104 L CB -0.491 41.596 42.059 0.046 0.000 0.893 104 L HN 0.235 nan 8.230 nan 0.000 0.432 105 S N -0.041 115.684 115.700 0.042 0.000 2.368 105 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 105 S C 1.941 176.557 174.600 0.028 0.000 1.030 105 S CA 1.292 59.515 58.200 0.037 0.000 0.999 105 S CB -0.248 62.980 63.200 0.046 0.000 0.844 105 S HN 0.297 nan 8.310 nan 0.000 0.459 106 I N 0.821 121.405 120.570 0.024 0.000 2.179 106 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 106 I C 2.557 178.683 176.117 0.015 0.000 1.088 106 I CA 0.910 62.221 61.300 0.017 0.000 1.357 106 I CB -0.563 37.450 38.000 0.022 0.000 1.051 106 I HN 0.398 nan 8.210 nan 0.000 0.409 107 C N -0.133 119.182 119.300 0.025 0.000 2.413 107 C HA -0.199 4.261 4.460 -0.000 0.000 0.276 107 C C 3.358 178.376 174.990 0.047 0.000 1.248 107 C CA 1.637 60.677 59.018 0.036 0.000 1.742 107 C CB -1.048 26.719 27.740 0.045 0.000 2.017 107 C HN 0.607 nan 8.230 nan 0.000 0.481 108 S N 0.148 115.874 115.700 0.044 0.000 2.382 108 S HA -0.144 4.326 4.470 -0.000 0.000 0.228 108 S C 1.781 176.416 174.600 0.058 0.000 1.027 108 S CA 1.342 59.572 58.200 0.051 0.000 0.991 108 S CB -0.371 62.854 63.200 0.041 0.000 0.823 108 S HN 0.473 nan 8.310 nan 0.000 0.469 109 L N 1.652 122.899 121.223 0.040 0.000 2.046 109 L HA 0.105 4.445 4.340 -0.000 0.000 0.208 109 L C 2.153 179.111 176.870 0.147 0.000 1.077 109 L CA 1.634 56.506 54.840 0.053 0.000 0.747 109 L CB -0.595 41.443 42.059 -0.035 0.000 0.896 109 L HN 0.400 nan 8.230 nan 0.000 0.432 110 L N -1.491 119.762 121.223 0.049 0.000 2.191 110 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 110 L C 2.130 179.161 176.870 0.268 0.000 1.103 110 L CA 1.439 56.339 54.840 0.099 0.000 0.769 110 L CB -0.985 41.029 42.059 -0.074 0.000 0.908 110 L HN 0.300 nan 8.230 nan 0.000 0.438 111 T N -1.938 112.722 114.554 0.176 0.000 2.894 111 T HA 0.002 4.352 4.350 -0.000 0.000 0.258 111 T C 0.413 175.198 174.700 0.141 0.000 1.043 111 T CA 0.722 62.917 62.100 0.159 0.000 1.141 111 T CB 0.117 69.050 68.868 0.109 0.000 0.873 111 T HN 0.205 nan 8.240 nan 0.000 0.449 112 D N 1.440 121.909 120.400 0.115 0.000 2.386 112 D HA 0.279 4.919 4.640 -0.000 0.000 0.247 112 D C 0.019 176.329 176.300 0.016 0.000 1.336 112 D CA -0.419 53.620 54.000 0.064 0.000 0.976 112 D CB 1.136 41.969 40.800 0.054 0.000 1.257 112 D HN 0.404 nan 8.370 nan 0.000 0.570 113 C N 1.684 120.919 119.300 -0.110 0.000 2.758 113 C HA 0.375 4.835 4.460 -0.000 0.000 0.371 113 C C 0.406 175.263 174.990 -0.222 0.000 1.342 113 C CA -0.524 58.360 59.018 -0.223 0.000 2.257 113 C CB 0.141 27.460 27.740 -0.702 0.000 2.621 113 C HN 0.446 nan 8.230 nan 0.000 0.730 114 N N 2.039 120.639 118.700 -0.167 0.000 2.776 114 N HA 0.306 5.046 4.740 -0.000 0.000 0.245 114 N C -1.978 173.446 175.510 -0.144 0.000 1.121 114 N CA -1.385 51.594 53.050 -0.118 0.000 0.852 114 N CB 1.314 39.774 38.487 -0.045 0.000 1.142 114 N HN 0.586 nan 8.380 nan 0.000 0.514 115 P HA -0.058 nan 4.420 nan 0.000 0.228 115 P C 0.852 178.113 177.300 -0.066 0.000 1.151 115 P CA 0.605 63.622 63.100 -0.139 0.000 0.770 115 P CB 0.466 32.111 31.700 -0.090 0.000 0.786 116 A N -0.600 122.190 122.820 -0.049 0.000 2.123 116 A HA -0.030 4.290 4.320 -0.000 0.000 0.214 116 A C 1.303 178.871 177.584 -0.027 0.000 1.152 116 A CA 0.870 52.890 52.037 -0.028 0.000 0.728 116 A CB -0.552 18.438 19.000 -0.018 0.000 0.814 116 A HN 0.012 nan 8.150 nan 0.000 0.464 117 D N 0.131 120.509 120.400 -0.035 0.000 2.943 117 D HA 0.243 4.883 4.640 -0.000 0.000 0.347 117 D C -2.747 173.532 176.300 -0.035 0.000 1.305 117 D CA -2.112 51.872 54.000 -0.028 0.000 0.870 117 D CB 0.664 41.451 40.800 -0.020 0.000 1.081 117 D HN 0.195 nan 8.370 nan 0.000 0.492 118 P HA 0.042 nan 4.420 nan 0.000 0.271 118 P C 0.403 177.679 177.300 -0.040 0.000 1.218 118 P CA -0.464 62.606 63.100 -0.049 0.000 0.780 118 P CB 2.012 33.684 31.700 -0.047 0.000 0.901 119 L N 3.105 124.301 121.223 -0.046 0.000 2.642 119 L HA 0.190 4.530 4.340 -0.000 0.000 0.233 119 L C 0.196 177.036 176.870 -0.050 0.000 1.077 119 L CA 0.818 55.632 54.840 -0.043 0.000 0.879 119 L CB 0.611 42.643 42.059 -0.045 0.000 1.151 119 L HN 0.063 nan 8.230 nan 0.000 0.495 120 V N 0.533 120.405 119.914 -0.070 0.000 2.340 120 V HA 0.455 4.575 4.120 -0.000 0.000 0.277 120 V C 1.324 177.370 176.094 -0.080 0.000 1.017 120 V CA -0.025 62.225 62.300 -0.083 0.000 0.820 120 V CB 0.393 32.133 31.823 -0.137 0.000 1.028 120 V HN 0.232 nan 8.190 nan 0.000 0.436 121 G N 3.259 112.029 108.800 -0.049 0.000 2.440 121 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 121 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 121 G C 1.725 176.606 174.900 -0.031 0.000 1.154 121 G CA 1.415 46.494 45.100 -0.036 0.000 0.767 121 G HN 0.782 nan 8.290 nan 0.000 0.552 122 S N 0.672 116.354 115.700 -0.029 0.000 2.382 122 S HA -0.056 4.414 4.470 -0.000 0.000 0.228 122 S C 2.337 176.931 174.600 -0.011 0.000 1.027 122 S CA 1.216 59.410 58.200 -0.009 0.000 0.991 122 S CB -0.387 62.815 63.200 0.003 0.000 0.823 122 S HN 0.369 nan 8.310 nan 0.000 0.469 123 I N 2.394 122.913 120.570 -0.085 0.000 2.202 123 I HA -0.114 4.056 4.170 -0.000 0.000 0.242 123 I C 3.138 179.257 176.117 0.004 0.000 1.091 123 I CA 1.093 62.328 61.300 -0.108 0.000 1.368 123 I CB -0.781 36.971 38.000 -0.413 0.000 1.058 123 I HN 0.420 nan 8.210 nan 0.000 0.410 124 A N 0.551 123.337 122.820 -0.056 0.000 1.908 124 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 124 A C 2.474 180.070 177.584 0.021 0.000 1.181 124 A CA 2.729 54.734 52.037 -0.053 0.000 0.627 124 A CB -1.203 17.752 19.000 -0.075 0.000 0.818 124 A HN 0.508 nan 8.150 nan 0.000 0.445 125 T N -1.930 112.636 114.554 0.021 0.000 2.857 125 T HA -0.188 4.162 4.350 -0.000 0.000 0.266 125 T C 2.014 176.742 174.700 0.048 0.000 1.048 125 T CA 1.671 63.788 62.100 0.029 0.000 1.139 125 T CB -0.355 68.522 68.868 0.015 0.000 0.874 125 T HN 0.574 nan 8.240 nan 0.000 0.455 126 Q N -1.141 118.705 119.800 0.078 0.000 2.084 126 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 126 Q C 2.076 178.137 176.000 0.101 0.000 0.978 126 Q CA 1.706 57.574 55.803 0.109 0.000 0.844 126 Q CB -0.401 28.443 28.738 0.177 0.000 0.898 126 Q HN 0.779 nan 8.270 nan 0.000 0.426 127 Y N 0.499 120.747 120.300 -0.085 0.000 2.165 127 Y HA -0.260 4.290 4.550 0.000 0.000 0.286 127 Y C 1.939 177.725 175.900 -0.189 0.000 1.155 127 Y CA 2.154 60.053 58.100 -0.336 0.000 1.164 127 Y CB -0.071 38.072 38.460 -0.528 0.000 0.978 127 Y HN 0.137 nan 8.280 nan 0.000 0.513 128 M N -1.248 118.343 119.600 -0.015 0.000 2.193 128 M HA -0.101 4.379 4.480 -0.000 0.000 0.265 128 M C 2.077 178.331 176.300 -0.076 0.000 1.071 128 M CA 1.973 57.237 55.300 -0.060 0.000 1.140 128 M CB -0.280 32.331 32.600 0.018 0.000 1.369 128 M HN 0.394 nan 8.290 nan 0.000 0.423 129 T N -3.174 111.357 114.554 -0.038 0.000 3.051 129 T HA 0.068 4.418 4.350 -0.000 0.000 0.255 129 T C 0.715 175.394 174.700 -0.035 0.000 1.085 129 T CA 0.479 62.562 62.100 -0.030 0.000 1.109 129 T CB 0.032 68.895 68.868 -0.007 0.000 0.921 129 T HN 0.162 nan 8.240 nan 0.000 0.488 130 N N 0.527 119.206 118.700 -0.034 0.000 2.700 130 N HA 0.287 5.027 4.740 -0.000 0.000 0.242 130 N C 0.513 176.007 175.510 -0.026 0.000 1.541 130 N CA -0.368 52.667 53.050 -0.025 0.000 0.764 130 N CB 1.016 39.506 38.487 0.004 0.000 1.319 130 N HN 0.123 nan 8.380 nan 0.000 0.518 131 R N 1.370 121.808 120.500 -0.103 0.000 2.105 131 R HA 0.061 4.401 4.340 -0.000 0.000 0.239 131 R C 1.667 177.946 176.300 -0.036 0.000 1.135 131 R CA 2.245 58.256 56.100 -0.150 0.000 0.967 131 R CB -0.415 29.703 30.300 -0.303 0.000 0.861 131 R HN 0.385 nan 8.270 nan 0.000 0.442 132 A N 0.346 123.140 122.820 -0.042 0.000 1.892 132 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 132 A C 2.137 179.712 177.584 -0.014 0.000 1.188 132 A CA 2.018 54.040 52.037 -0.026 0.000 0.631 132 A CB -0.750 18.231 19.000 -0.032 0.000 0.822 132 A HN 0.522 nan 8.150 nan 0.000 0.447 133 E N -0.798 119.399 120.200 -0.004 0.000 2.106 133 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 133 E C 1.913 178.499 176.600 -0.024 0.000 0.984 133 E CA 1.464 57.853 56.400 -0.019 0.000 0.806 133 E CB -0.519 29.178 29.700 -0.005 0.000 0.750 133 E HN 0.747 nan 8.360 nan 0.000 0.458 134 H N 0.485 119.539 119.070 -0.025 0.000 2.289 134 H HA -0.150 4.406 4.556 -0.000 0.000 0.296 134 H C 1.036 176.343 175.328 -0.034 0.000 1.091 134 H CA 2.148 58.227 56.048 0.052 0.000 1.274 134 H CB -0.020 29.815 29.762 0.121 0.000 1.364 134 H HN 0.200 nan 8.280 nan 0.000 0.490 135 D N 0.334 120.767 120.400 0.056 0.000 2.144 135 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 135 D C 2.514 178.726 176.300 -0.147 0.000 0.978 135 D CA 0.528 54.507 54.000 -0.034 0.000 0.833 135 D CB -0.350 40.468 40.800 0.030 0.000 0.961 135 D HN 0.355 nan 8.370 nan 0.000 0.470 136 R N 0.123 120.546 120.500 -0.128 0.000 2.094 136 R HA -0.137 4.203 4.340 -0.000 0.000 0.239 136 R C 2.063 178.226 176.300 -0.229 0.000 1.137 136 R CA 1.261 57.277 56.100 -0.139 0.000 0.943 136 R CB -0.070 30.169 30.300 -0.100 0.000 0.850 136 R HN 0.088 nan 8.270 nan 0.000 0.433 137 M N -0.126 119.228 119.600 -0.411 0.000 2.117 137 M HA -0.091 4.389 4.480 -0.000 0.000 0.262 137 M C 2.419 178.267 176.300 -0.753 0.000 1.065 137 M CA 1.614 56.471 55.300 -0.739 0.000 1.114 137 M CB -0.945 30.811 32.600 -1.406 0.000 1.361 137 M HN 0.296 nan 8.290 nan 0.000 0.408 138 A N 0.302 122.755 122.820 -0.611 0.000 1.898 138 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 138 A C 2.310 179.847 177.584 -0.079 0.000 1.181 138 A CA 1.395 53.269 52.037 -0.272 0.000 0.620 138 A CB -0.552 18.233 19.000 -0.359 0.000 0.819 138 A HN 0.454 nan 8.150 nan 0.000 0.442 139 R N -0.770 119.656 120.500 -0.123 0.000 2.075 139 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 139 R C 2.557 178.891 176.300 0.057 0.000 1.126 139 R CA 1.499 57.585 56.100 -0.023 0.000 0.963 139 R CB -0.361 29.910 30.300 -0.048 0.000 0.858 139 R HN 0.798 nan 8.270 nan 0.000 0.435 140 Q N 0.093 119.916 119.800 0.039 0.000 2.050 140 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 140 Q C 1.548 177.685 176.000 0.228 0.000 0.980 140 Q CA 1.488 57.349 55.803 0.097 0.000 0.840 140 Q CB -0.055 28.729 28.738 0.077 0.000 0.898 140 Q HN 0.335 nan 8.270 nan 0.000 0.424 141 W N 0.815 122.131 121.300 0.027 0.000 2.374 141 W HA -0.078 4.582 4.660 -0.000 0.000 0.288 141 W C 2.352 179.021 176.519 0.250 0.000 1.218 141 W CA 1.551 59.022 57.345 0.210 0.000 1.245 141 W CB -0.859 28.839 29.460 0.397 0.000 1.126 141 W HN 0.181 nan 8.180 nan 0.000 0.545 142 T N -0.115 114.721 114.554 0.470 0.000 2.708 142 T HA -0.238 4.112 4.350 -0.000 0.000 0.266 142 T C 1.829 176.616 174.700 0.146 0.000 1.037 142 T CA 1.911 64.243 62.100 0.387 0.000 1.146 142 T CB -0.191 68.915 68.868 0.396 0.000 0.865 142 T HN 0.115 nan 8.240 nan 0.000 0.435 143 K N 0.696 121.148 120.400 0.086 0.000 2.025 143 K HA -0.037 4.283 4.320 -0.000 0.000 0.207 143 K C 2.513 179.063 176.600 -0.084 0.000 1.049 143 K CA 1.141 57.426 56.287 -0.004 0.000 0.933 143 K CB -0.049 32.445 32.500 -0.009 0.000 0.714 143 K HN 0.077 nan 8.250 nan 0.000 0.438 144 R N -1.196 119.199 120.500 -0.175 0.000 2.075 144 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 144 R C 1.238 177.226 176.300 -0.520 0.000 1.126 144 R CA 1.779 57.607 56.100 -0.454 0.000 0.963 144 R CB 0.012 29.834 30.300 -0.796 0.000 0.858 144 R HN 0.290 nan 8.270 nan 0.000 0.435 145 Y N -2.730 117.549 120.300 -0.036 0.000 2.467 145 Y HA 0.424 4.974 4.550 -0.000 0.000 0.259 145 Y C 0.932 176.785 175.900 -0.079 0.000 1.084 145 Y CA -0.005 58.065 58.100 -0.050 0.000 1.275 145 Y CB 0.870 39.308 38.460 -0.037 0.000 1.208 145 Y HN 0.067 nan 8.280 nan 0.000 0.511 146 A N 0.489 123.298 122.820 -0.019 0.000 2.637 146 A HA 0.349 4.669 4.320 -0.000 0.000 0.293 146 A C 0.881 178.314 177.584 -0.251 0.000 1.216 146 A CA 0.322 52.166 52.037 -0.322 0.000 0.956 146 A CB -1.128 17.383 19.000 -0.816 0.000 1.174 146 A HN 0.292 nan 8.150 nan 0.000 0.525 147 T N 0.000 114.483 114.554 -0.118 0.000 3.816 147 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 147 T CA 0.000 62.053 62.100 -0.078 0.000 1.349 147 T CB 0.000 68.838 68.868 -0.050 0.000 0.612 147 T HN 0.000 nan 8.240 nan 0.000 0.658