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 1d0q_1_B DATA FIRST_RESID 2 DATA SEQUENCE GHRIPEETIE AIRRGVDIVD VIGEYVQLKR QGRNYFGLCP FHGEKTPSFS DATA SEQUENCE VSPEKQIFHC FGCGAGGNAF TFLMDIEGIP FVEAAKRLAA KAGVDLSVYE DATA SEQUENCE LD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.876 3.960 -0.141 0.000 0.244 2 G C 0.000 174.614 174.900 -0.477 0.000 0.946 2 G CA 0.000 44.956 45.100 -0.239 0.000 0.502 3 H N -1.080 117.904 119.070 -0.143 0.000 2.943 3 H HA 0.432 4.904 4.556 -0.141 0.000 0.323 3 H C 0.399 175.686 175.328 -0.069 0.000 1.296 3 H CA -0.719 55.245 56.048 -0.140 0.000 1.155 3 H CB 2.029 31.666 29.762 -0.208 0.000 1.882 3 H HN 0.437 nan 8.280 nan 0.000 0.553 4 R N 0.189 120.763 120.500 0.122 0.000 2.313 4 R HA 0.224 4.480 4.340 -0.141 0.000 0.199 4 R C 0.139 176.447 176.300 0.014 0.000 0.958 4 R CA 0.506 56.647 56.100 0.069 0.000 1.047 4 R CB 0.130 30.485 30.300 0.091 0.000 0.955 4 R HN 0.287 nan 8.270 nan 0.000 0.481 5 I N 1.823 122.384 120.570 -0.015 0.000 2.404 5 I HA 0.276 4.362 4.170 -0.141 0.000 0.293 5 I C -2.256 173.737 176.117 -0.207 0.000 0.992 5 I CA -2.886 58.279 61.300 -0.224 0.000 1.149 5 I CB 1.828 39.758 38.000 -0.116 0.000 1.315 5 I HN -0.280 nan 8.210 nan 0.000 0.446 6 P HA 0.047 nan 4.420 nan 0.000 0.269 6 P C 0.481 177.730 177.300 -0.085 0.000 1.209 6 P CA -0.075 62.927 63.100 -0.164 0.000 0.776 6 P CB 0.796 32.413 31.700 -0.138 0.000 0.876 7 E N 1.782 121.962 120.200 -0.032 0.000 2.070 7 E HA -0.269 3.996 4.350 -0.141 0.000 0.197 7 E C 1.658 178.260 176.600 0.004 0.000 1.004 7 E CA 1.350 57.745 56.400 -0.008 0.000 0.805 7 E CB 0.053 29.752 29.700 -0.002 0.000 0.744 7 E HN 0.530 nan 8.360 nan 0.000 0.451 8 E N -0.377 119.827 120.200 0.007 0.000 2.110 8 E HA -0.178 4.087 4.350 -0.141 0.000 0.193 8 E C 1.987 178.607 176.600 0.034 0.000 0.988 8 E CA 1.527 57.942 56.400 0.025 0.000 0.804 8 E CB -0.547 29.172 29.700 0.032 0.000 0.745 8 E HN 0.178 nan 8.360 nan 0.000 0.458 9 T N 1.722 116.283 114.554 0.012 0.000 2.904 9 T HA 0.053 4.319 4.350 -0.141 0.000 0.267 9 T C 2.120 176.852 174.700 0.054 0.000 1.059 9 T CA 0.773 62.889 62.100 0.026 0.000 1.137 9 T CB -0.169 68.667 68.868 -0.053 0.000 0.879 9 T HN 0.106 nan 8.240 nan 0.000 0.467 10 I N 1.194 121.790 120.570 0.043 0.000 2.179 10 I HA -0.179 3.906 4.170 -0.141 0.000 0.242 10 I C 2.748 178.973 176.117 0.180 0.000 1.088 10 I CA 1.407 62.777 61.300 0.116 0.000 1.357 10 I CB -0.331 37.689 38.000 0.034 0.000 1.051 10 I HN 0.331 nan 8.210 nan 0.000 0.409 11 E N 1.443 121.710 120.200 0.112 0.000 2.058 11 E HA -0.285 3.981 4.350 -0.141 0.000 0.194 11 E C 2.266 178.928 176.600 0.103 0.000 0.997 11 E CA 1.576 58.042 56.400 0.109 0.000 0.801 11 E CB -0.081 29.660 29.700 0.068 0.000 0.746 11 E HN 0.484 nan 8.360 nan 0.000 0.450 12 A N 0.910 123.781 122.820 0.085 0.000 1.933 12 A HA -0.149 4.086 4.320 -0.141 0.000 0.218 12 A C 2.171 179.798 177.584 0.073 0.000 1.175 12 A CA 1.369 53.448 52.037 0.070 0.000 0.628 12 A CB -0.597 18.442 19.000 0.065 0.000 0.814 12 A HN 0.354 nan 8.150 nan 0.000 0.444 13 I N -1.086 119.546 120.570 0.102 0.000 2.142 13 I HA -0.267 3.818 4.170 -0.141 0.000 0.240 13 I C 2.699 178.834 176.117 0.030 0.000 1.078 13 I CA 1.794 63.144 61.300 0.082 0.000 1.343 13 I CB -0.315 37.779 38.000 0.157 0.000 1.046 13 I HN 0.345 nan 8.210 nan 0.000 0.405 14 R N 1.019 121.583 120.500 0.108 0.000 2.091 14 R HA -0.170 4.086 4.340 -0.141 0.000 0.238 14 R C 2.445 178.747 176.300 0.004 0.000 1.136 14 R CA 1.583 57.699 56.100 0.026 0.000 0.959 14 R CB -0.117 30.295 30.300 0.186 0.000 0.856 14 R HN 0.264 nan 8.270 nan 0.000 0.437 15 R N -1.077 119.444 120.500 0.035 0.000 2.189 15 R HA -0.035 4.221 4.340 -0.141 0.000 0.223 15 R C 1.999 178.302 176.300 0.005 0.000 1.092 15 R CA 1.057 57.169 56.100 0.022 0.000 0.989 15 R CB -0.119 30.200 30.300 0.032 0.000 0.876 15 R HN 0.336 nan 8.270 nan 0.000 0.457 16 G N 0.628 109.428 108.800 0.000 0.000 2.920 16 G HA2 0.083 3.959 3.960 -0.141 0.000 0.208 16 G HA3 0.083 3.959 3.960 -0.141 0.000 0.208 16 G C 0.399 175.282 174.900 -0.029 0.000 1.159 16 G CA 0.217 45.312 45.100 -0.008 0.000 0.784 16 G HN 0.161 nan 8.290 nan 0.000 0.535 17 V N -3.078 116.806 119.914 -0.050 0.000 3.001 17 V HA 0.693 4.728 4.120 -0.141 0.000 0.314 17 V C -1.665 174.390 176.094 -0.065 0.000 1.099 17 V CA -1.551 60.708 62.300 -0.068 0.000 0.989 17 V CB 2.438 34.197 31.823 -0.106 0.000 1.040 17 V HN -0.094 nan 8.190 nan 0.000 0.434 18 D N 1.574 121.934 120.400 -0.068 0.000 2.381 18 D HA 0.379 4.935 4.640 -0.141 0.000 0.235 18 D C 0.784 177.027 176.300 -0.095 0.000 1.068 18 D CA -0.449 53.509 54.000 -0.070 0.000 0.832 18 D CB 1.644 42.403 40.800 -0.069 0.000 1.101 18 D HN 0.690 nan 8.370 nan 0.000 0.515 19 I N 3.622 124.138 120.570 -0.091 0.000 2.335 19 I HA -0.259 3.826 4.170 -0.141 0.000 0.251 19 I C 1.556 177.570 176.117 -0.172 0.000 1.129 19 I CA 0.920 62.151 61.300 -0.114 0.000 1.402 19 I CB 0.421 38.385 38.000 -0.061 0.000 1.069 19 I HN 0.295 nan 8.210 nan 0.000 0.424 20 V N 0.891 120.697 119.914 -0.180 0.000 2.343 20 V HA -0.340 3.695 4.120 -0.141 0.000 0.247 20 V C 2.158 178.097 176.094 -0.258 0.000 1.051 20 V CA 2.434 64.564 62.300 -0.284 0.000 1.036 20 V CB -0.808 30.756 31.823 -0.432 0.000 0.654 20 V HN 0.573 nan 8.190 nan 0.000 0.451 21 D N -0.123 120.164 120.400 -0.188 0.000 2.117 21 D HA -0.158 4.398 4.640 -0.141 0.000 0.197 21 D C 1.995 178.229 176.300 -0.109 0.000 0.987 21 D CA 1.509 55.425 54.000 -0.140 0.000 0.829 21 D CB -0.031 40.708 40.800 -0.102 0.000 0.961 21 D HN 0.196 nan 8.370 nan 0.000 0.460 22 V N 0.567 120.419 119.914 -0.103 0.000 2.261 22 V HA -0.216 3.820 4.120 -0.141 0.000 0.246 22 V C 2.536 178.620 176.094 -0.017 0.000 1.047 22 V CA 1.530 63.809 62.300 -0.036 0.000 1.015 22 V CB -0.449 31.348 31.823 -0.045 0.000 0.642 22 V HN 0.352 nan 8.190 nan 0.000 0.446 23 I N 0.722 121.131 120.570 -0.268 0.000 2.394 23 I HA -0.118 3.967 4.170 -0.141 0.000 0.251 23 I C 2.521 178.563 176.117 -0.125 0.000 1.136 23 I CA 1.419 62.442 61.300 -0.461 0.000 1.425 23 I CB -0.866 36.688 38.000 -0.744 0.000 1.079 23 I HN 0.428 nan 8.210 nan 0.000 0.425 24 G N 0.342 109.060 108.800 -0.136 0.000 2.501 24 G HA2 -0.211 3.664 3.960 -0.141 0.000 0.220 24 G HA3 -0.211 3.664 3.960 -0.141 0.000 0.220 24 G C 1.404 176.245 174.900 -0.098 0.000 1.114 24 G CA 0.402 45.434 45.100 -0.112 0.000 0.757 24 G HN 0.452 nan 8.290 nan 0.000 0.559 25 E N -1.171 118.963 120.200 -0.110 0.000 2.481 25 E HA 0.039 4.305 4.350 -0.141 0.000 0.195 25 E C 0.885 177.186 176.600 -0.499 0.000 1.047 25 E CA 0.376 56.604 56.400 -0.287 0.000 0.867 25 E CB 0.095 29.583 29.700 -0.354 0.000 0.858 25 E HN 0.727 nan 8.360 nan 0.000 0.513 26 Y N -1.406 118.872 120.300 -0.037 0.000 2.441 26 Y HA 0.194 4.659 4.550 -0.142 0.000 0.266 26 Y C 0.264 176.098 175.900 -0.110 0.000 1.093 26 Y CA -0.225 57.852 58.100 -0.039 0.000 1.246 26 Y CB 1.412 39.914 38.460 0.071 0.000 1.262 26 Y HN -0.255 nan 8.280 nan 0.000 0.518 27 V N 1.286 121.202 119.914 0.003 0.000 2.623 27 V HA 0.299 4.334 4.120 -0.141 0.000 0.304 27 V C -0.904 175.154 176.094 -0.061 0.000 1.054 27 V CA -1.004 61.236 62.300 -0.101 0.000 0.882 27 V CB 1.876 33.559 31.823 -0.232 0.000 1.002 27 V HN -0.045 nan 8.190 nan 0.000 0.424 28 Q N 4.435 124.208 119.800 -0.044 0.000 2.296 28 Q HA 0.490 4.745 4.340 -0.141 0.000 0.263 28 Q C -1.272 174.758 176.000 0.049 0.000 1.026 28 Q CA 0.521 56.322 55.803 -0.003 0.000 0.912 28 Q CB 0.666 29.404 28.738 0.000 0.000 1.198 28 Q HN 0.679 nan 8.270 nan 0.000 0.407 29 L N 4.158 125.427 121.223 0.077 0.000 2.334 29 L HA 0.593 4.849 4.340 -0.141 0.000 0.276 29 L C -0.492 176.524 176.870 0.243 0.000 1.014 29 L CA -1.067 53.879 54.840 0.176 0.000 0.815 29 L CB 1.751 43.894 42.059 0.140 0.000 1.268 29 L HN 0.623 nan 8.230 nan 0.000 0.428 30 K N 2.232 122.809 120.400 0.295 0.000 2.378 30 K HA 0.504 4.740 4.320 -0.141 0.000 0.252 30 K C -0.687 176.041 176.600 0.213 0.000 0.931 30 K CA -0.857 55.579 56.287 0.248 0.000 0.794 30 K CB 1.962 34.564 32.500 0.171 0.000 1.181 30 K HN 0.323 nan 8.250 nan 0.000 0.425 31 R N 2.242 122.752 120.500 0.017 0.000 2.590 31 R HA 0.024 4.280 4.340 -0.141 0.000 0.274 31 R C -0.880 175.398 176.300 -0.038 0.000 1.061 31 R CA 0.252 56.158 56.100 -0.322 0.000 1.081 31 R CB 0.737 30.806 30.300 -0.385 0.000 0.984 31 R HN 0.912 nan 8.270 nan 0.000 0.448 32 Q N 2.764 122.591 119.800 0.046 0.000 2.526 32 Q HA 0.281 4.536 4.340 -0.141 0.000 0.238 32 Q C -0.288 175.797 176.000 0.142 0.000 0.866 32 Q CA 0.222 56.110 55.803 0.142 0.000 0.801 32 Q CB 1.037 29.882 28.738 0.179 0.000 1.380 32 Q HN 0.950 nan 8.270 nan 0.000 0.446 33 G N 3.772 112.590 108.800 0.030 0.000 2.528 33 G HA2 -0.392 3.483 3.960 -0.141 0.000 0.262 33 G HA3 -0.392 3.483 3.960 -0.141 0.000 0.262 33 G C 0.282 175.165 174.900 -0.028 0.000 1.200 33 G CA 0.254 45.368 45.100 0.023 0.000 0.951 33 G HN 0.786 nan 8.290 nan 0.000 0.566 34 R N 0.998 121.496 120.500 -0.003 0.000 2.300 34 R HA 0.195 4.451 4.340 -0.141 0.000 0.199 34 R C 0.743 177.009 176.300 -0.057 0.000 0.920 34 R CA 0.816 56.898 56.100 -0.030 0.000 1.046 34 R CB -0.149 30.157 30.300 0.009 0.000 0.984 34 R HN 0.543 nan 8.270 nan 0.000 0.493 35 N N -0.229 118.438 118.700 -0.055 0.000 2.563 35 N HA 0.315 4.971 4.740 -0.141 0.000 0.288 35 N C -1.466 173.841 175.510 -0.338 0.000 1.246 35 N CA -0.704 52.259 53.050 -0.146 0.000 0.946 35 N CB 0.827 39.169 38.487 -0.241 0.000 1.213 35 N HN -0.064 nan 8.380 nan 0.000 0.578 36 Y N -0.192 119.876 120.300 -0.387 0.000 2.446 36 Y HA 0.529 4.996 4.550 -0.139 0.000 0.345 36 Y C -0.975 174.602 175.900 -0.538 0.000 0.984 36 Y CA -0.756 57.200 58.100 -0.240 0.000 1.058 36 Y CB 1.248 39.658 38.460 -0.084 0.000 1.220 36 Y HN 0.325 nan 8.280 nan 0.000 0.455 37 F N 0.437 120.544 119.950 0.262 0.000 2.577 37 F HA 0.875 5.284 4.527 -0.197 0.000 0.318 37 F C 0.495 176.448 175.800 0.256 0.000 1.065 37 F CA -0.689 57.465 58.000 0.257 0.000 0.929 37 F CB 2.503 41.610 39.000 0.179 0.000 1.237 37 F HN 0.594 nan 8.300 nan 0.000 0.468 38 G N 0.516 109.615 108.800 0.497 0.000 2.427 38 G HA2 0.471 4.347 3.960 -0.141 0.000 0.306 38 G HA3 0.471 4.347 3.960 -0.141 0.000 0.306 38 G C -2.060 172.997 174.900 0.262 0.000 1.280 38 G CA -1.051 44.229 45.100 0.301 0.000 0.837 38 G HN 0.549 nan 8.290 nan 0.000 0.482 39 L N 0.393 121.672 121.223 0.093 0.000 2.349 39 L HA 0.408 4.663 4.340 -0.141 0.000 0.275 39 L C 0.831 177.621 176.870 -0.133 0.000 1.115 39 L CA -0.663 54.192 54.840 0.026 0.000 0.820 39 L CB 1.373 43.407 42.059 -0.042 0.000 1.135 39 L HN 0.562 nan 8.230 nan 0.000 0.445 40 C N 5.924 125.199 119.300 -0.041 0.000 2.629 40 C HA 0.235 4.610 4.460 -0.141 0.000 0.410 40 C C -0.512 174.302 174.990 -0.292 0.000 1.339 40 C CA -1.150 57.798 59.018 -0.116 0.000 1.810 40 C CB -0.008 27.952 27.740 0.368 0.000 2.549 40 C HN 0.686 nan 8.230 nan 0.000 0.589 41 P HA 0.048 nan 4.420 nan 0.000 0.245 41 P C 0.831 177.827 177.300 -0.506 0.000 1.206 41 P CA 1.063 63.832 63.100 -0.551 0.000 0.781 41 P CB -0.064 31.199 31.700 -0.729 0.000 0.994 42 F N -0.294 119.651 119.950 -0.008 0.000 2.530 42 F HA 0.105 4.545 4.527 -0.146 0.000 0.292 42 F C 1.750 177.623 175.800 0.122 0.000 1.109 42 F CA -0.011 58.024 58.000 0.058 0.000 1.450 42 F CB -0.044 39.037 39.000 0.135 0.000 1.114 42 F HN 0.039 nan 8.300 nan 0.000 0.560 43 H N -0.851 118.325 119.070 0.176 0.000 2.895 43 H HA 0.546 5.016 4.556 -0.145 0.000 0.373 43 H C -0.683 174.692 175.328 0.078 0.000 1.174 43 H CA -0.876 55.247 56.048 0.125 0.000 1.144 43 H CB 1.573 31.420 29.762 0.141 0.000 1.793 43 H HN -0.000 nan 8.280 nan 0.000 0.551 44 G N 1.338 110.066 108.800 -0.121 0.000 2.320 44 G HA2 0.456 4.332 3.960 -0.141 0.000 0.300 44 G HA3 0.456 4.332 3.960 -0.141 0.000 0.300 44 G C -0.807 173.979 174.900 -0.190 0.000 1.126 44 G CA -0.422 44.571 45.100 -0.179 0.000 0.896 44 G HN 0.851 nan 8.290 nan 0.000 0.436 45 E N 1.401 121.464 120.200 -0.229 0.000 2.422 45 E HA 0.199 4.465 4.350 -0.141 0.000 0.289 45 E C -0.066 176.507 176.600 -0.046 0.000 0.985 45 E CA -0.882 55.479 56.400 -0.065 0.000 0.812 45 E CB 1.237 30.985 29.700 0.080 0.000 1.226 45 E HN 0.264 nan 8.360 nan 0.000 0.419 46 K N 1.406 121.807 120.400 0.002 0.000 2.155 46 K HA 0.043 4.278 4.320 -0.141 0.000 0.203 46 K C 0.072 176.686 176.600 0.025 0.000 1.052 46 K CA 1.140 57.431 56.287 0.006 0.000 0.948 46 K CB 0.083 32.590 32.500 0.013 0.000 0.728 46 K HN 0.568 nan 8.250 nan 0.000 0.448 47 T N 3.831 118.415 114.554 0.049 0.000 2.856 47 T HA 0.197 4.463 4.350 -0.141 0.000 0.292 47 T C -2.580 172.184 174.700 0.106 0.000 0.980 47 T CA -1.425 60.717 62.100 0.069 0.000 1.091 47 T CB 1.507 70.421 68.868 0.077 0.000 0.936 47 T HN 0.147 nan 8.240 nan 0.000 0.503 48 P HA 0.116 nan 4.420 nan 0.000 0.265 48 P C 0.096 177.546 177.300 0.250 0.000 1.193 48 P CA -0.055 63.155 63.100 0.183 0.000 0.765 48 P CB 0.719 32.521 31.700 0.170 0.000 0.823 49 S N 1.434 117.358 115.700 0.374 0.000 2.760 49 S HA 0.169 4.555 4.470 -0.141 0.000 0.263 49 S C -0.271 174.702 174.600 0.621 0.000 1.007 49 S CA -0.468 58.019 58.200 0.478 0.000 1.358 49 S CB -0.584 62.892 63.200 0.461 0.000 1.228 49 S HN 0.282 nan 8.310 nan 0.000 0.684 50 F N 2.980 123.172 119.950 0.403 0.000 2.410 50 F HA 0.755 5.204 4.527 -0.131 0.000 0.349 50 F C -0.052 175.961 175.800 0.356 0.000 1.117 50 F CA -0.151 58.060 58.000 0.352 0.000 1.104 50 F CB 1.700 40.855 39.000 0.258 0.000 1.122 50 F HN 0.175 nan 8.300 nan 0.000 0.483 51 S N 4.618 120.265 115.700 -0.088 0.000 2.542 51 S HA 0.853 5.239 4.470 -0.141 0.000 0.293 51 S C -1.651 172.753 174.600 -0.327 0.000 1.089 51 S CA -0.552 57.532 58.200 -0.195 0.000 0.961 51 S CB 1.470 64.755 63.200 0.142 0.000 1.062 51 S HN 0.480 nan 8.310 nan 0.000 0.483 52 V N 2.908 122.649 119.914 -0.289 0.000 2.656 52 V HA 0.653 4.689 4.120 -0.141 0.000 0.307 52 V C -0.247 175.797 176.094 -0.084 0.000 1.051 52 V CA -0.785 61.435 62.300 -0.133 0.000 0.893 52 V CB 1.848 33.633 31.823 -0.064 0.000 0.999 52 V HN 0.837 nan 8.190 nan 0.000 0.426 53 S N 5.195 120.874 115.700 -0.034 0.000 2.498 53 S HA 0.496 4.882 4.470 -0.141 0.000 0.324 53 S C -1.814 172.800 174.600 0.023 0.000 1.071 53 S CA -1.511 56.689 58.200 -0.000 0.000 1.113 53 S CB 1.773 64.970 63.200 -0.006 0.000 0.976 53 S HN 0.521 nan 8.310 nan 0.000 0.462 54 P HA -0.112 nan 4.420 nan 0.000 0.216 54 P C 1.285 178.604 177.300 0.033 0.000 1.153 54 P CA 0.826 63.958 63.100 0.052 0.000 0.848 54 P CB 0.177 31.942 31.700 0.108 0.000 0.787 55 E N 0.447 120.667 120.200 0.034 0.000 2.072 55 E HA -0.191 4.075 4.350 -0.141 0.000 0.191 55 E C 1.504 178.113 176.600 0.016 0.000 0.985 55 E CA 1.217 57.632 56.400 0.024 0.000 0.801 55 E CB -0.152 29.562 29.700 0.023 0.000 0.750 55 E HN 0.160 nan 8.360 nan 0.000 0.452 56 K N -0.396 120.011 120.400 0.012 0.000 2.361 56 K HA 0.025 4.260 4.320 -0.141 0.000 0.196 56 K C 0.076 176.682 176.600 0.010 0.000 1.039 56 K CA 0.124 56.415 56.287 0.007 0.000 1.001 56 K CB 0.498 32.997 32.500 -0.002 0.000 0.795 56 K HN 0.024 nan 8.250 nan 0.000 0.495 57 Q N 0.168 119.974 119.800 0.011 0.000 2.463 57 Q HA -0.181 4.075 4.340 -0.141 0.000 0.299 57 Q C -0.625 175.393 176.000 0.029 0.000 1.353 57 Q CA 1.100 56.910 55.803 0.012 0.000 0.828 57 Q CB -2.153 26.591 28.738 0.010 0.000 1.157 57 Q HN 0.584 nan 8.270 nan 0.000 0.436 58 I N -3.471 117.114 120.570 0.025 0.000 3.074 58 I HA 0.843 4.929 4.170 -0.141 0.000 0.310 58 I C -0.067 176.080 176.117 0.050 0.000 1.153 58 I CA -1.585 59.733 61.300 0.030 0.000 0.993 58 I CB 1.989 39.964 38.000 -0.042 0.000 1.237 58 I HN -0.038 nan 8.210 nan 0.000 0.443 59 F N 0.405 120.290 119.950 -0.109 0.000 2.575 59 F HA 0.735 5.175 4.527 -0.146 0.000 0.330 59 F C -0.692 174.979 175.800 -0.214 0.000 1.056 59 F CA -0.537 57.313 58.000 -0.250 0.000 0.964 59 F CB 1.506 40.290 39.000 -0.359 0.000 1.258 59 F HN 0.713 nan 8.300 nan 0.000 0.484 60 H N 0.863 119.661 119.070 -0.454 0.000 3.029 60 H HA 0.371 4.841 4.556 -0.143 0.000 0.358 60 H C -1.845 173.207 175.328 -0.459 0.000 1.129 60 H CA -0.803 54.914 56.048 -0.550 0.000 1.230 60 H CB 2.156 31.557 29.762 -0.603 0.000 1.827 60 H HN 1.151 nan 8.280 nan 0.000 0.530 61 C N 6.211 124.990 119.300 -0.867 0.000 2.298 61 C HA 0.363 4.739 4.460 -0.141 0.000 0.323 61 C C 0.727 175.422 174.990 -0.491 0.000 1.284 61 C CA -0.558 58.278 59.018 -0.302 0.000 1.577 61 C CB -1.516 26.373 27.740 0.248 0.000 2.249 61 C HN 0.789 nan 8.230 nan 0.000 0.497 62 F N 3.270 123.290 119.950 0.117 0.000 2.802 62 F HA 0.199 4.765 4.527 0.065 0.000 0.300 62 F C 2.084 177.939 175.800 0.092 0.000 1.168 62 F CA 1.002 59.104 58.000 0.170 0.000 1.433 62 F CB 0.226 39.360 39.000 0.224 0.000 1.115 62 F HN 0.833 nan 8.300 nan 0.000 0.582 63 G N -1.478 107.430 108.800 0.181 0.000 2.762 63 G HA2 -0.066 3.810 3.960 -0.141 0.000 0.209 63 G HA3 -0.066 3.810 3.960 -0.141 0.000 0.209 63 G C 1.198 175.821 174.900 -0.462 0.000 1.134 63 G CA 0.791 45.879 45.100 -0.019 0.000 0.781 63 G HN 0.500 nan 8.290 nan 0.000 0.528 64 C N -2.758 116.294 119.300 -0.414 0.000 3.882 64 C HA 0.616 4.991 4.460 -0.141 0.000 0.340 64 C C 1.937 176.825 174.990 -0.169 0.000 1.563 64 C CA 0.343 59.153 59.018 -0.347 0.000 1.870 64 C CB 0.247 27.777 27.740 -0.350 0.000 2.795 64 C HN 1.220 nan 8.230 nan 0.000 0.692 65 G N 1.490 110.165 108.800 -0.209 0.000 2.199 65 G HA2 0.095 3.971 3.960 -0.141 0.000 0.254 65 G HA3 0.095 3.971 3.960 -0.141 0.000 0.254 65 G C 0.419 175.140 174.900 -0.299 0.000 0.982 65 G CA 0.310 45.265 45.100 -0.242 0.000 0.632 65 G HN 1.755 nan 8.290 nan 0.000 0.529 66 A N -0.061 122.635 122.820 -0.206 0.000 2.507 66 A HA 0.744 4.980 4.320 -0.141 0.000 0.235 66 A C 1.106 178.457 177.584 -0.388 0.000 1.070 66 A CA 1.476 53.417 52.037 -0.159 0.000 0.768 66 A CB 0.556 19.616 19.000 0.100 0.000 1.011 66 A HN 2.277 nan 8.150 nan 0.000 0.502 67 G N -1.241 107.191 108.800 -0.614 0.000 2.349 67 G HA2 0.779 4.654 3.960 -0.141 0.000 0.294 67 G HA3 0.779 4.654 3.960 -0.141 0.000 0.294 67 G C -0.249 174.026 174.900 -1.041 0.000 1.380 67 G CA 0.437 44.782 45.100 -1.258 0.000 0.811 67 G HN 2.609 nan 8.290 nan 0.000 0.519 68 G N -0.501 107.774 108.800 -0.874 0.000 2.334 68 G HA2 0.492 4.367 3.960 -0.141 0.000 0.315 68 G HA3 0.492 4.367 3.960 -0.141 0.000 0.315 68 G C -0.481 174.407 174.900 -0.020 0.000 1.284 68 G CA 0.449 45.379 45.100 -0.283 0.000 0.985 68 G HN 1.958 nan 8.290 nan 0.000 0.504 69 N N -0.440 118.353 118.700 0.155 0.000 2.514 69 N HA 0.689 5.345 4.740 -0.141 0.000 0.299 69 N C 1.769 177.459 175.510 0.300 0.000 1.292 69 N CA 0.798 53.974 53.050 0.211 0.000 0.963 69 N CB 0.303 38.899 38.487 0.181 0.000 1.124 69 N HN 1.497 nan 8.380 nan 0.000 0.580 70 A N -0.675 122.225 122.820 0.133 0.000 1.933 70 A HA -0.024 4.211 4.320 -0.141 0.000 0.218 70 A C 1.944 179.564 177.584 0.060 0.000 1.175 70 A CA 1.021 53.081 52.037 0.040 0.000 0.628 70 A CB -1.191 17.710 19.000 -0.166 0.000 0.814 70 A HN 0.574 nan 8.150 nan 0.000 0.444 71 F N 0.266 120.306 119.950 0.150 0.000 2.113 71 F HA -0.141 4.301 4.527 -0.141 0.000 0.297 71 F C 2.815 178.705 175.800 0.150 0.000 1.103 71 F CA 1.739 59.806 58.000 0.112 0.000 1.248 71 F CB -0.849 38.245 39.000 0.156 0.000 0.999 71 F HN 0.115 nan 8.300 nan 0.000 0.475 72 T N 0.402 115.191 114.554 0.392 0.000 2.708 72 T HA -0.243 4.022 4.350 -0.141 0.000 0.266 72 T C 1.715 176.599 174.700 0.306 0.000 1.037 72 T CA 1.531 63.809 62.100 0.297 0.000 1.146 72 T CB -0.713 68.312 68.868 0.261 0.000 0.865 72 T HN 0.224 nan 8.240 nan 0.000 0.435 73 F N 1.471 121.604 119.950 0.305 0.000 2.102 73 F HA -0.044 4.398 4.527 -0.140 0.000 0.298 73 F C 1.938 177.749 175.800 0.019 0.000 1.105 73 F CA 1.263 59.342 58.000 0.132 0.000 1.239 73 F CB -0.306 38.638 39.000 -0.092 0.000 0.991 73 F HN 0.044 nan 8.300 nan 0.000 0.474 74 L N -0.489 120.772 121.223 0.064 0.000 2.109 74 L HA -0.222 4.034 4.340 -0.141 0.000 0.207 74 L C 2.482 179.286 176.870 -0.111 0.000 1.086 74 L CA 1.281 56.056 54.840 -0.108 0.000 0.760 74 L CB -0.630 41.435 42.059 0.009 0.000 0.910 74 L HN 0.224 nan 8.230 nan 0.000 0.437 75 M N -0.433 119.168 119.600 0.002 0.000 2.108 75 M HA -0.225 4.171 4.480 -0.141 0.000 0.261 75 M C 1.620 177.890 176.300 -0.050 0.000 1.066 75 M CA 1.623 56.927 55.300 0.006 0.000 1.107 75 M CB -0.432 32.213 32.600 0.074 0.000 1.356 75 M HN 0.162 nan 8.290 nan 0.000 0.406 76 D N 0.139 120.482 120.400 -0.095 0.000 2.194 76 D HA -0.034 4.521 4.640 -0.141 0.000 0.204 76 D C 1.754 178.032 176.300 -0.036 0.000 0.964 76 D CA 0.887 54.821 54.000 -0.110 0.000 0.846 76 D CB -0.104 40.520 40.800 -0.293 0.000 0.962 76 D HN 0.248 nan 8.370 nan 0.000 0.490 77 I N 0.846 121.278 120.570 -0.230 0.000 2.439 77 I HA -0.130 3.956 4.170 -0.141 0.000 0.251 77 I C 1.616 177.578 176.117 -0.259 0.000 1.139 77 I CA 1.371 62.431 61.300 -0.401 0.000 1.438 77 I CB 0.213 37.504 38.000 -1.183 0.000 1.085 77 I HN -0.116 nan 8.210 nan 0.000 0.427 78 E N -0.285 119.798 120.200 -0.195 0.000 2.473 78 E HA 0.214 4.480 4.350 -0.141 0.000 0.204 78 E C 1.084 177.663 176.600 -0.035 0.000 0.994 78 E CA 0.591 56.945 56.400 -0.077 0.000 0.945 78 E CB 0.426 30.099 29.700 -0.046 0.000 0.990 78 E HN 0.442 nan 8.360 nan 0.000 0.493 79 G N 3.094 111.872 108.800 -0.036 0.000 2.272 79 G HA2 -0.262 3.614 3.960 -0.141 0.000 0.280 79 G HA3 -0.262 3.614 3.960 -0.141 0.000 0.280 79 G C 0.226 175.127 174.900 0.001 0.000 1.067 79 G CA 0.810 45.903 45.100 -0.010 0.000 0.902 79 G HN 0.366 nan 8.290 nan 0.000 0.500 80 I N -2.744 117.827 120.570 0.002 0.000 2.797 80 I HA 0.857 4.943 4.170 -0.141 0.000 0.307 80 I C -1.979 174.159 176.117 0.035 0.000 1.033 80 I CA -3.256 58.054 61.300 0.016 0.000 1.071 80 I CB 2.127 40.134 38.000 0.011 0.000 1.255 80 I HN -0.062 nan 8.210 nan 0.000 0.445 81 P HA 0.120 nan 4.420 nan 0.000 0.276 81 P C 0.397 177.760 177.300 0.105 0.000 1.261 81 P CA -0.234 62.917 63.100 0.085 0.000 0.800 81 P CB 0.839 32.589 31.700 0.083 0.000 1.066 82 F N 1.694 121.660 119.950 0.027 0.000 2.091 82 F HA -0.251 4.190 4.527 -0.142 0.000 0.299 82 F C 1.926 177.731 175.800 0.008 0.000 1.103 82 F CA 2.467 60.468 58.000 0.001 0.000 1.228 82 F CB -0.740 38.222 39.000 -0.065 0.000 0.984 82 F HN 0.065 nan 8.300 nan 0.000 0.477 83 V N -1.510 118.453 119.914 0.081 0.000 2.594 83 V HA -0.194 3.842 4.120 -0.141 0.000 0.253 83 V C 2.073 178.117 176.094 -0.083 0.000 1.069 83 V CA 1.978 64.256 62.300 -0.036 0.000 1.082 83 V CB -1.016 30.866 31.823 0.099 0.000 0.680 83 V HN 0.414 nan 8.190 nan 0.000 0.469 84 E N 1.645 121.820 120.200 -0.042 0.000 2.072 84 E HA 0.025 4.290 4.350 -0.141 0.000 0.190 84 E C 2.142 178.711 176.600 -0.051 0.000 0.982 84 E CA 1.700 58.085 56.400 -0.025 0.000 0.803 84 E CB -0.599 29.103 29.700 0.004 0.000 0.755 84 E HN 0.636 nan 8.360 nan 0.000 0.453 85 A N 0.779 123.551 122.820 -0.080 0.000 1.930 85 A HA 0.010 4.245 4.320 -0.141 0.000 0.217 85 A C 2.411 179.944 177.584 -0.084 0.000 1.175 85 A CA 1.836 53.839 52.037 -0.056 0.000 0.627 85 A CB -0.916 18.082 19.000 -0.003 0.000 0.815 85 A HN 0.361 nan 8.150 nan 0.000 0.443 86 A N 0.756 123.442 122.820 -0.223 0.000 1.933 86 A HA -0.156 4.080 4.320 -0.141 0.000 0.218 86 A C 2.031 179.585 177.584 -0.050 0.000 1.175 86 A CA 2.363 54.325 52.037 -0.126 0.000 0.628 86 A CB -0.400 18.375 19.000 -0.374 0.000 0.814 86 A HN 0.619 nan 8.150 nan 0.000 0.444 87 K N 0.456 120.826 120.400 -0.050 0.000 2.057 87 K HA -0.103 4.133 4.320 -0.141 0.000 0.206 87 K C 1.846 178.443 176.600 -0.005 0.000 1.050 87 K CA 1.852 58.136 56.287 -0.006 0.000 0.935 87 K CB -0.456 32.047 32.500 0.006 0.000 0.715 87 K HN 0.455 nan 8.250 nan 0.000 0.439 88 R N -0.103 120.389 120.500 -0.013 0.000 2.092 88 R HA 0.021 4.277 4.340 -0.141 0.000 0.231 88 R C 2.048 178.334 176.300 -0.023 0.000 1.119 88 R CA 1.017 57.114 56.100 -0.006 0.000 0.970 88 R CB -0.462 29.845 30.300 0.011 0.000 0.864 88 R HN 0.125 nan 8.270 nan 0.000 0.440 89 L N 0.724 121.913 121.223 -0.057 0.000 2.093 89 L HA -0.016 4.239 4.340 -0.141 0.000 0.208 89 L C 2.452 179.291 176.870 -0.052 0.000 1.085 89 L CA 1.541 56.322 54.840 -0.098 0.000 0.755 89 L CB -1.207 40.705 42.059 -0.245 0.000 0.904 89 L HN 0.147 nan 8.230 nan 0.000 0.435 90 A N -0.568 122.242 122.820 -0.015 0.000 1.978 90 A HA -0.153 4.082 4.320 -0.141 0.000 0.220 90 A C 2.488 180.078 177.584 0.010 0.000 1.170 90 A CA 1.716 53.761 52.037 0.014 0.000 0.636 90 A CB -0.639 18.387 19.000 0.043 0.000 0.810 90 A HN 0.385 nan 8.150 nan 0.000 0.448 91 A N -0.256 122.565 122.820 0.003 0.000 1.930 91 A HA -0.104 4.131 4.320 -0.141 0.000 0.217 91 A C 2.090 179.671 177.584 -0.006 0.000 1.175 91 A CA 1.619 53.657 52.037 0.002 0.000 0.627 91 A CB -0.341 18.660 19.000 0.002 0.000 0.815 91 A HN 0.535 nan 8.150 nan 0.000 0.443 92 K N -0.346 120.045 120.400 -0.016 0.000 2.155 92 K HA 0.040 4.276 4.320 -0.141 0.000 0.203 92 K C 1.998 178.586 176.600 -0.020 0.000 1.052 92 K CA 0.969 57.243 56.287 -0.022 0.000 0.948 92 K CB -0.189 32.291 32.500 -0.034 0.000 0.728 92 K HN 0.423 nan 8.250 nan 0.000 0.448 93 A N 0.477 123.287 122.820 -0.017 0.000 2.169 93 A HA 0.157 4.393 4.320 -0.141 0.000 0.212 93 A C 1.391 178.978 177.584 0.006 0.000 1.153 93 A CA 0.852 52.885 52.037 -0.008 0.000 0.756 93 A CB -0.255 18.743 19.000 -0.004 0.000 0.813 93 A HN 0.388 nan 8.150 nan 0.000 0.471 94 G N -1.212 107.592 108.800 0.008 0.000 2.160 94 G HA2 -0.161 3.715 3.960 -0.141 0.000 0.244 94 G HA3 -0.161 3.715 3.960 -0.141 0.000 0.244 94 G C 0.005 174.921 174.900 0.027 0.000 1.022 94 G CA 0.200 45.308 45.100 0.014 0.000 0.741 94 G HN 0.799 nan 8.290 nan 0.000 0.508 95 V N 0.578 120.514 119.914 0.037 0.000 2.427 95 V HA 0.474 4.510 4.120 -0.141 0.000 0.286 95 V C 0.422 176.559 176.094 0.072 0.000 1.034 95 V CA -0.578 61.758 62.300 0.060 0.000 0.893 95 V CB 1.780 33.649 31.823 0.077 0.000 0.982 95 V HN 0.403 nan 8.190 nan 0.000 0.452 96 D N 3.506 123.951 120.400 0.075 0.000 2.350 96 D HA 0.270 4.826 4.640 -0.141 0.000 0.249 96 D C 0.415 176.792 176.300 0.127 0.000 1.119 96 D CA 0.261 54.300 54.000 0.065 0.000 0.886 96 D CB 1.088 41.901 40.800 0.021 0.000 1.195 96 D HN 0.432 nan 8.370 nan 0.000 0.437 97 L N 2.476 123.770 121.223 0.119 0.000 3.086 97 L HA 0.040 4.296 4.340 -0.141 0.000 0.274 97 L C 2.021 178.962 176.870 0.119 0.000 1.184 97 L CA 0.032 55.019 54.840 0.245 0.000 1.002 97 L CB 0.096 42.283 42.059 0.213 0.000 1.383 97 L HN 0.442 nan 8.230 nan 0.000 0.582 98 S N 0.429 116.134 115.700 0.008 0.000 2.383 98 S HA -0.178 4.208 4.470 -0.141 0.000 0.229 98 S C 1.906 176.442 174.600 -0.105 0.000 1.030 98 S CA 1.351 59.534 58.200 -0.028 0.000 1.002 98 S CB -0.965 62.217 63.200 -0.031 0.000 0.829 98 S HN 0.307 nan 8.310 nan 0.000 0.467 99 V N -1.778 117.975 119.914 -0.268 0.000 2.867 99 V HA -0.044 3.991 4.120 -0.141 0.000 0.260 99 V C 1.732 177.555 176.094 -0.453 0.000 1.099 99 V CA 1.096 63.156 62.300 -0.401 0.000 1.122 99 V CB -1.660 29.838 31.823 -0.541 0.000 0.708 99 V HN 0.541 nan 8.190 nan 0.000 0.490 100 Y N 0.901 121.217 120.300 0.026 0.000 2.457 100 Y HA 0.408 4.873 4.550 -0.140 0.000 0.263 100 Y C 1.043 176.961 175.900 0.030 0.000 1.164 100 Y CA -0.756 57.363 58.100 0.031 0.000 1.274 100 Y CB -0.771 37.714 38.460 0.041 0.000 1.097 100 Y HN 0.425 nan 8.280 nan 0.000 0.523 101 E N 0.348 120.613 120.200 0.107 0.000 2.197 101 E HA -0.242 4.024 4.350 -0.141 0.000 0.184 101 E C -0.063 176.591 176.600 0.090 0.000 1.439 101 E CA 0.298 56.743 56.400 0.075 0.000 0.688 101 E CB -1.756 27.975 29.700 0.051 0.000 1.090 101 E HN 0.528 nan 8.360 nan 0.000 0.341 102 L N -0.320 120.964 121.223 0.101 0.000 2.562 102 L HA 0.373 4.628 4.340 -0.141 0.000 0.188 102 L C 1.210 178.117 176.870 0.063 0.000 1.342 102 L CA -0.118 54.775 54.840 0.089 0.000 1.104 102 L CB 0.002 42.123 42.059 0.102 0.000 1.257 102 L HN 0.338 nan 8.230 nan 0.000 0.632 103 D N 0.000 120.434 120.400 0.057 0.000 6.856 103 D HA 0.000 4.556 4.640 -0.141 0.000 0.175 103 D CA 0.000 54.028 54.000 0.046 0.000 0.868 103 D CB 0.000 40.821 40.800 0.035 0.000 0.688 103 D HN 0.000 nan 8.370 nan 0.000 0.683