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 1gpq_1_B DATA FIRST_RESID 2 DATA SEQUENCE DDLTISSLAK GETTKAAFNQ MVQGHKLPAW VMKGGTYTPA QTVTLGDETY DATA SEQUENCE QVMSAcKPHD cGSQRIAVMW SEKSNQMTGL FSTIDEKTSQ EKLTWLNVND DATA SEQUENCE ALSIDGKTVL FAALTGSLEN HPDGFNFR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.407 176.300 0.178 0.000 2.045 2 D CA 0.000 54.147 54.000 0.245 0.000 0.868 2 D CB 0.000 40.928 40.800 0.213 0.000 0.688 3 D N 0.930 121.404 120.400 0.123 0.000 1.089 3 D HA -0.057 4.588 4.640 0.009 0.000 0.802 3 D C -0.675 175.590 176.300 -0.058 0.000 0.714 3 D CA -0.246 53.763 54.000 0.014 0.000 0.979 3 D CB -0.361 40.458 40.800 0.031 0.000 2.669 3 D HN 0.273 nan 8.370 nan 0.000 0.289 4 L N 2.724 123.943 121.223 -0.006 0.000 2.433 4 L HA 0.554 4.899 4.340 0.009 0.000 0.275 4 L C -0.186 176.638 176.870 -0.077 0.000 1.128 4 L CA 1.054 55.882 54.840 -0.020 0.000 0.875 4 L CB 0.208 42.313 42.059 0.076 0.000 1.171 4 L HN 0.390 nan 8.230 nan 0.000 0.463 5 T N 1.239 115.692 114.554 -0.168 0.000 2.812 5 T HA 0.453 4.808 4.350 0.009 0.000 0.294 5 T C 1.243 175.844 174.700 -0.164 0.000 1.159 5 T CA -0.649 61.316 62.100 -0.225 0.000 1.008 5 T CB 0.511 69.080 68.868 -0.497 0.000 1.289 5 T HN 0.404 nan 8.240 nan 0.000 0.514 6 I N 0.809 121.319 120.570 -0.100 0.000 2.286 6 I HA -0.149 4.027 4.170 0.009 0.000 0.248 6 I C 2.887 178.894 176.117 -0.183 0.000 1.115 6 I CA 1.505 62.773 61.300 -0.053 0.000 1.392 6 I CB -0.334 37.704 38.000 0.063 0.000 1.065 6 I HN 0.811 nan 8.210 nan 0.000 0.418 7 S N 0.491 116.073 115.700 -0.198 0.000 2.356 7 S HA -0.208 4.267 4.470 0.009 0.000 0.223 7 S C 2.312 176.734 174.600 -0.296 0.000 1.032 7 S CA 2.030 60.081 58.200 -0.247 0.000 1.005 7 S CB -0.323 62.769 63.200 -0.179 0.000 0.867 7 S HN 0.615 nan 8.310 nan 0.000 0.449 8 S N 1.339 116.882 115.700 -0.262 0.000 2.383 8 S HA 0.021 4.497 4.470 0.009 0.000 0.227 8 S C 1.936 176.360 174.600 -0.294 0.000 1.026 8 S CA 1.122 59.177 58.200 -0.242 0.000 0.981 8 S CB -0.841 62.241 63.200 -0.196 0.000 0.818 8 S HN 0.541 nan 8.310 nan 0.000 0.472 9 L N 1.396 122.414 121.223 -0.342 0.000 2.083 9 L HA -0.039 4.306 4.340 0.009 0.000 0.209 9 L C 3.184 179.797 176.870 -0.429 0.000 1.083 9 L CA 1.188 55.781 54.840 -0.411 0.000 0.752 9 L CB -0.799 41.019 42.059 -0.401 0.000 0.899 9 L HN 0.491 nan 8.230 nan 0.000 0.433 10 A N -0.022 122.394 122.820 -0.674 0.000 2.019 10 A HA -0.192 4.133 4.320 0.009 0.000 0.219 10 A C 2.247 179.523 177.584 -0.513 0.000 1.164 10 A CA 1.621 53.016 52.037 -1.072 0.000 0.644 10 A CB -0.210 17.842 19.000 -1.580 0.000 0.805 10 A HN 0.392 nan 8.150 nan 0.000 0.449 11 K N -0.691 119.492 120.400 -0.362 0.000 2.308 11 K HA 0.153 4.479 4.320 0.009 0.000 0.197 11 K C 1.107 177.608 176.600 -0.165 0.000 1.049 11 K CA 0.244 56.396 56.287 -0.225 0.000 0.991 11 K CB -0.012 32.374 32.500 -0.189 0.000 0.836 11 K HN 0.370 nan 8.250 nan 0.000 0.500 12 G N 1.826 110.516 108.800 -0.183 0.000 2.321 12 G HA2 -0.157 3.809 3.960 0.009 0.000 0.237 12 G HA3 -0.157 3.809 3.960 0.009 0.000 0.237 12 G C 0.332 175.177 174.900 -0.092 0.000 1.282 12 G CA -0.010 45.009 45.100 -0.135 0.000 0.886 12 G HN 0.214 nan 8.290 nan 0.000 0.528 13 E N 0.620 120.786 120.200 -0.057 0.000 2.153 13 E HA -0.170 4.186 4.350 0.009 0.000 0.194 13 E C 2.474 179.065 176.600 -0.014 0.000 0.988 13 E CA 1.626 58.007 56.400 -0.032 0.000 0.811 13 E CB 0.160 29.849 29.700 -0.019 0.000 0.746 13 E HN 0.669 nan 8.360 nan 0.000 0.466 14 T N -3.017 111.533 114.554 -0.008 0.000 3.107 14 T HA 0.032 4.388 4.350 0.009 0.000 0.249 14 T C 1.492 176.210 174.700 0.031 0.000 1.096 14 T CA 0.896 63.012 62.100 0.027 0.000 1.012 14 T CB 0.292 69.197 68.868 0.061 0.000 0.977 14 T HN 0.097 nan 8.240 nan 0.000 0.527 15 T N -1.081 113.451 114.554 -0.037 0.000 2.975 15 T HA 0.234 4.590 4.350 0.009 0.000 0.261 15 T C 1.672 176.346 174.700 -0.044 0.000 0.984 15 T CA 0.007 62.060 62.100 -0.078 0.000 0.911 15 T CB 0.075 68.753 68.868 -0.318 0.000 1.127 15 T HN 0.531 nan 8.240 nan 0.000 0.514 16 K N 2.280 122.655 120.400 -0.042 0.000 2.103 16 K HA 0.121 4.446 4.320 0.009 0.000 0.207 16 K C 2.444 179.087 176.600 0.072 0.000 1.048 16 K CA 1.373 57.658 56.287 -0.004 0.000 0.930 16 K CB -0.704 31.772 32.500 -0.040 0.000 0.716 16 K HN 0.277 nan 8.250 nan 0.000 0.444 17 A N 1.704 124.555 122.820 0.050 0.000 1.933 17 A HA -0.017 4.308 4.320 0.009 0.000 0.218 17 A C 2.513 180.142 177.584 0.074 0.000 1.175 17 A CA 1.723 53.795 52.037 0.058 0.000 0.628 17 A CB -0.831 18.196 19.000 0.044 0.000 0.814 17 A HN 0.519 nan 8.150 nan 0.000 0.444 18 A N -1.321 121.550 122.820 0.084 0.000 1.930 18 A HA -0.020 4.305 4.320 0.009 0.000 0.217 18 A C 2.046 179.683 177.584 0.089 0.000 1.175 18 A CA 1.504 53.597 52.037 0.093 0.000 0.627 18 A CB -0.670 18.405 19.000 0.125 0.000 0.815 18 A HN 0.683 nan 8.150 nan 0.000 0.443 19 F N 1.355 121.280 119.950 -0.042 0.000 2.146 19 F HA -0.171 4.360 4.527 0.007 0.000 0.298 19 F C 2.004 177.787 175.800 -0.029 0.000 1.096 19 F CA 1.901 59.869 58.000 -0.053 0.000 1.275 19 F CB -0.165 38.776 39.000 -0.099 0.000 1.008 19 F HN 0.192 nan 8.300 nan 0.000 0.480 20 N N 0.523 119.314 118.700 0.151 0.000 2.166 20 N HA -0.190 4.555 4.740 0.009 0.000 0.186 20 N C 1.796 177.281 175.510 -0.041 0.000 1.019 20 N CA 1.439 54.522 53.050 0.056 0.000 0.856 20 N CB -0.538 38.001 38.487 0.087 0.000 0.993 20 N HN 0.523 nan 8.380 nan 0.000 0.426 21 Q N 0.148 119.937 119.800 -0.019 0.000 2.119 21 Q HA -0.049 4.296 4.340 0.009 0.000 0.201 21 Q C 2.110 178.082 176.000 -0.046 0.000 0.972 21 Q CA 0.993 56.785 55.803 -0.017 0.000 0.847 21 Q CB -0.072 28.675 28.738 0.015 0.000 0.903 21 Q HN 0.401 nan 8.270 nan 0.000 0.433 22 M N 0.445 119.978 119.600 -0.112 0.000 2.117 22 M HA -0.131 4.354 4.480 0.009 0.000 0.262 22 M C 1.774 177.986 176.300 -0.147 0.000 1.065 22 M CA 1.496 56.712 55.300 -0.141 0.000 1.114 22 M CB 0.166 32.622 32.600 -0.240 0.000 1.361 22 M HN 0.197 nan 8.290 nan 0.000 0.408 23 V N -1.381 118.366 119.914 -0.278 0.000 3.649 23 V HA 0.123 4.248 4.120 0.009 0.000 0.275 23 V C 0.828 176.930 176.094 0.015 0.000 1.281 23 V CA -0.213 62.000 62.300 -0.146 0.000 1.143 23 V CB -1.272 30.325 31.823 -0.377 0.000 0.892 23 V HN 0.514 nan 8.190 nan 0.000 0.441 24 Q N 1.343 121.127 119.800 -0.027 0.000 2.263 24 Q HA 0.366 4.711 4.340 0.009 0.000 0.289 24 Q C 1.331 177.227 176.000 -0.174 0.000 1.061 24 Q CA 1.286 57.050 55.803 -0.066 0.000 0.927 24 Q CB 0.237 28.944 28.738 -0.051 0.000 1.154 24 Q HN 0.945 nan 8.270 nan 0.000 0.378 25 G N 2.893 111.572 108.800 -0.201 0.000 2.195 25 G HA2 -0.217 3.749 3.960 0.009 0.000 0.246 25 G HA3 -0.217 3.749 3.960 0.009 0.000 0.246 25 G C -0.120 174.518 174.900 -0.437 0.000 0.984 25 G CA 0.137 45.050 45.100 -0.312 0.000 0.633 25 G HN 0.773 nan 8.290 nan 0.000 0.525 26 H N 0.200 119.212 119.070 -0.096 0.000 2.559 26 H HA 0.557 5.118 4.556 0.008 0.000 0.343 26 H C 0.571 175.811 175.328 -0.147 0.000 1.209 26 H CA 0.181 56.154 56.048 -0.126 0.000 1.287 26 H CB 1.197 30.858 29.762 -0.167 0.000 1.650 26 H HN 0.420 nan 8.280 nan 0.000 0.567 27 K N 1.541 121.917 120.400 -0.040 0.000 3.122 27 K HA 0.351 4.676 4.320 0.009 0.000 0.193 27 K C -0.438 176.016 176.600 -0.242 0.000 1.141 27 K CA -0.304 55.916 56.287 -0.113 0.000 0.975 27 K CB 0.018 32.472 32.500 -0.076 0.000 1.173 27 K HN 0.240 nan 8.250 nan 0.000 0.546 28 L N 1.548 122.565 121.223 -0.343 0.000 2.483 28 L HA 0.180 4.525 4.340 0.009 0.000 0.276 28 L C -1.840 174.752 176.870 -0.463 0.000 1.213 28 L CA -1.765 52.703 54.840 -0.620 0.000 0.843 28 L CB -0.180 41.520 42.059 -0.599 0.000 1.107 28 L HN 0.173 nan 8.230 nan 0.000 0.487 29 P HA 0.034 nan 4.420 nan 0.000 0.269 29 P C 0.110 177.196 177.300 -0.356 0.000 1.215 29 P CA -0.140 62.758 63.100 -0.336 0.000 0.780 29 P CB 0.841 32.370 31.700 -0.284 0.000 0.898 30 A N 3.364 126.104 122.820 -0.133 0.000 2.076 30 A HA -0.152 4.174 4.320 0.009 0.000 0.220 30 A C 1.835 179.404 177.584 -0.026 0.000 1.160 30 A CA 1.204 53.198 52.037 -0.072 0.000 0.653 30 A CB -1.437 17.567 19.000 0.006 0.000 0.801 30 A HN 0.875 nan 8.150 nan 0.000 0.455 31 W N -0.089 121.225 121.300 0.025 0.000 2.421 31 W HA -0.104 4.558 4.660 0.004 0.000 0.270 31 W C 1.144 177.683 176.519 0.034 0.000 1.233 31 W CA 1.186 58.548 57.345 0.030 0.000 1.226 31 W CB -1.000 28.485 29.460 0.042 0.000 1.121 31 W HN 0.119 nan 8.180 nan 0.000 0.579 32 V N 2.608 122.231 119.914 -0.486 0.000 2.261 32 V HA -0.347 3.779 4.120 0.009 0.000 0.246 32 V C 2.749 178.782 176.094 -0.102 0.000 1.047 32 V CA 2.565 64.615 62.300 -0.417 0.000 1.015 32 V CB -0.798 30.677 31.823 -0.580 0.000 0.642 32 V HN 0.135 nan 8.190 nan 0.000 0.446 33 M N -0.965 118.567 119.600 -0.114 0.000 2.254 33 M HA -0.072 4.414 4.480 0.009 0.000 0.265 33 M C 2.174 178.424 176.300 -0.082 0.000 1.066 33 M CA 1.174 56.394 55.300 -0.134 0.000 1.123 33 M CB -0.325 32.194 32.600 -0.135 0.000 1.388 33 M HN 0.175 nan 8.290 nan 0.000 0.425 34 K N 0.458 120.855 120.400 -0.004 0.000 2.211 34 K HA 0.073 4.398 4.320 0.009 0.000 0.203 34 K C 0.689 177.316 176.600 0.046 0.000 1.050 34 K CA 0.811 57.115 56.287 0.027 0.000 0.945 34 K CB -0.440 32.106 32.500 0.077 0.000 0.732 34 K HN 0.471 nan 8.250 nan 0.000 0.451 35 G N 0.678 109.537 108.800 0.098 0.000 3.238 35 G HA2 -0.019 3.947 3.960 0.009 0.000 0.684 35 G HA3 -0.019 3.947 3.960 0.009 0.000 0.684 35 G C 0.179 175.207 174.900 0.214 0.000 1.156 35 G CA -0.328 44.837 45.100 0.108 0.000 1.048 35 G HN 0.401 nan 8.290 nan 0.000 0.462 36 G N 0.266 109.276 108.800 0.350 0.000 2.509 36 G HA2 0.706 4.672 3.960 0.009 0.000 0.269 36 G HA3 0.706 4.672 3.960 0.009 0.000 0.269 36 G C 0.447 175.441 174.900 0.156 0.000 1.416 36 G CA 0.215 45.447 45.100 0.220 0.000 1.052 36 G HN 1.022 nan 8.290 nan 0.000 0.542 37 T N 0.913 115.452 114.554 -0.026 0.000 2.779 37 T HA 0.423 4.778 4.350 0.009 0.000 0.296 37 T C -0.595 174.151 174.700 0.077 0.000 0.938 37 T CA 0.459 62.539 62.100 -0.034 0.000 1.119 37 T CB -0.214 68.547 68.868 -0.178 0.000 0.891 37 T HN 0.454 nan 8.240 nan 0.000 0.526 38 Y N 0.635 120.920 120.300 -0.025 0.000 2.665 38 Y HA 0.849 5.404 4.550 0.008 0.000 0.336 38 Y C -0.003 175.894 175.900 -0.005 0.000 1.085 38 Y CA -1.338 56.764 58.100 0.003 0.000 1.096 38 Y CB 1.106 39.584 38.460 0.030 0.000 1.301 38 Y HN 0.580 nan 8.280 nan 0.000 0.493 39 T N -1.747 112.886 114.554 0.133 0.000 2.887 39 T HA 0.655 5.010 4.350 0.009 0.000 0.292 39 T C -3.055 171.767 174.700 0.203 0.000 1.087 39 T CA -2.341 59.780 62.100 0.034 0.000 1.009 39 T CB 1.456 70.326 68.868 0.004 0.000 1.203 39 T HN 0.499 nan 8.240 nan 0.000 0.518 40 P HA 0.425 nan 4.420 nan 0.000 0.269 40 P C -0.400 176.978 177.300 0.130 0.000 1.209 40 P CA -0.298 62.895 63.100 0.155 0.000 0.776 40 P CB 0.102 31.861 31.700 0.098 0.000 0.876 41 A N 2.849 125.750 122.820 0.135 0.000 2.466 41 A HA 0.163 4.489 4.320 0.009 0.000 0.238 41 A C 0.026 177.673 177.584 0.105 0.000 1.074 41 A CA 0.297 52.410 52.037 0.128 0.000 0.774 41 A CB -0.162 18.927 19.000 0.149 0.000 1.015 41 A HN 0.576 nan 8.150 nan 0.000 0.498 42 Q N -0.479 119.381 119.800 0.101 0.000 2.413 42 Q HA 0.546 4.891 4.340 0.009 0.000 0.276 42 Q C -0.528 175.529 176.000 0.095 0.000 1.099 42 Q CA -0.691 55.162 55.803 0.084 0.000 0.814 42 Q CB 2.216 30.994 28.738 0.067 0.000 1.379 42 Q HN 0.856 nan 8.270 nan 0.000 0.436 43 T N -1.520 113.084 114.554 0.083 0.000 2.837 43 T HA 0.665 5.021 4.350 0.009 0.000 0.285 43 T C -0.169 174.590 174.700 0.097 0.000 0.984 43 T CA -0.685 61.467 62.100 0.086 0.000 1.049 43 T CB 0.956 69.858 68.868 0.057 0.000 0.947 43 T HN 0.442 nan 8.240 nan 0.000 0.472 44 V N 0.063 120.056 119.914 0.131 0.000 2.925 44 V HA 0.858 4.984 4.120 0.009 0.000 0.311 44 V C -0.597 175.604 176.094 0.178 0.000 1.104 44 V CA -0.720 61.663 62.300 0.138 0.000 0.954 44 V CB 2.018 33.926 31.823 0.142 0.000 1.022 44 V HN 1.000 nan 8.190 nan 0.000 0.427 45 T N 5.761 120.398 114.554 0.137 0.000 2.792 45 T HA 0.682 5.037 4.350 0.009 0.000 0.280 45 T C -0.539 174.269 174.700 0.180 0.000 0.990 45 T CA -0.255 61.937 62.100 0.153 0.000 0.960 45 T CB 0.982 69.898 68.868 0.080 0.000 0.939 45 T HN 0.687 nan 8.240 nan 0.000 0.439 46 L N 3.506 124.883 121.223 0.256 0.000 2.342 46 L HA 0.588 4.934 4.340 0.009 0.000 0.276 46 L C 1.125 178.114 176.870 0.198 0.000 0.997 46 L CA -0.468 54.518 54.840 0.244 0.000 0.838 46 L CB 0.961 43.162 42.059 0.237 0.000 1.224 46 L HN 0.991 nan 8.230 nan 0.000 0.416 47 G N 3.312 112.203 108.800 0.151 0.000 2.536 47 G HA2 -0.265 3.700 3.960 0.009 0.000 0.280 47 G HA3 -0.265 3.700 3.960 0.009 0.000 0.280 47 G C 0.062 175.011 174.900 0.082 0.000 1.152 47 G CA 0.190 45.352 45.100 0.104 0.000 0.970 47 G HN 0.631 nan 8.290 nan 0.000 0.549 48 D N 1.939 122.376 120.400 0.061 0.000 2.788 48 D HA 0.369 5.014 4.640 0.009 0.000 0.289 48 D C 0.215 176.525 176.300 0.017 0.000 1.340 48 D CA 0.263 54.284 54.000 0.035 0.000 0.831 48 D CB 0.903 41.714 40.800 0.019 0.000 1.103 48 D HN 0.555 nan 8.370 nan 0.000 0.476 49 E N 0.015 120.239 120.200 0.040 0.000 2.248 49 E HA 0.351 4.706 4.350 0.009 0.000 0.267 49 E C -0.971 175.605 176.600 -0.040 0.000 0.877 49 E CA -0.488 55.890 56.400 -0.036 0.000 0.759 49 E CB 1.644 31.316 29.700 -0.047 0.000 1.182 49 E HN -0.227 nan 8.360 nan 0.000 0.418 50 T N 3.230 117.676 114.554 -0.179 0.000 2.837 50 T HA 0.400 4.755 4.350 0.009 0.000 0.285 50 T C -1.247 173.254 174.700 -0.331 0.000 0.984 50 T CA -0.184 61.835 62.100 -0.136 0.000 1.049 50 T CB 0.231 69.031 68.868 -0.114 0.000 0.947 50 T HN 0.264 nan 8.240 nan 0.000 0.472 51 Y N 1.059 121.336 120.300 -0.038 0.000 2.499 51 Y HA 0.434 4.989 4.550 0.009 0.000 0.347 51 Y C 0.256 176.160 175.900 0.005 0.000 0.987 51 Y CA -1.258 56.823 58.100 -0.032 0.000 1.044 51 Y CB 1.537 40.019 38.460 0.037 0.000 1.245 51 Y HN 0.318 nan 8.280 nan 0.000 0.461 52 Q N 2.178 122.092 119.800 0.190 0.000 2.278 52 Q HA 0.497 4.842 4.340 0.009 0.000 0.257 52 Q C -1.053 175.106 176.000 0.265 0.000 0.928 52 Q CA -0.551 55.379 55.803 0.213 0.000 0.932 52 Q CB 2.077 30.991 28.738 0.295 0.000 1.221 52 Q HN 0.487 nan 8.270 nan 0.000 0.434 53 V N 4.410 124.440 119.914 0.193 0.000 2.448 53 V HA 0.585 4.711 4.120 0.009 0.000 0.295 53 V C -0.103 176.071 176.094 0.134 0.000 1.025 53 V CA -0.477 61.918 62.300 0.158 0.000 0.859 53 V CB 1.478 33.360 31.823 0.099 0.000 0.988 53 V HN 0.748 nan 8.190 nan 0.000 0.431 54 M N 3.370 123.051 119.600 0.134 0.000 2.631 54 M HA 0.770 5.256 4.480 0.009 0.000 0.288 54 M C -0.469 175.896 176.300 0.108 0.000 1.260 54 M CA -0.351 55.022 55.300 0.122 0.000 0.842 54 M CB 2.836 35.513 32.600 0.128 0.000 1.743 54 M HN 0.735 nan 8.290 nan 0.000 0.461 55 S N 0.215 115.983 115.700 0.115 0.000 2.638 55 S HA 1.020 5.496 4.470 0.009 0.000 0.274 55 S C -1.458 173.241 174.600 0.164 0.000 1.157 55 S CA -0.689 57.579 58.200 0.114 0.000 0.826 55 S CB 2.280 65.514 63.200 0.057 0.000 1.139 55 S HN 1.171 nan 8.310 nan 0.000 0.474 56 A N -0.227 122.710 122.820 0.196 0.000 2.605 56 A HA 0.771 5.097 4.320 0.009 0.000 0.294 56 A C -0.966 176.760 177.584 0.236 0.000 1.062 56 A CA -0.717 51.470 52.037 0.250 0.000 0.682 56 A CB 0.836 20.059 19.000 0.372 0.000 1.278 56 A HN 1.198 nan 8.150 nan 0.000 0.410 57 c N 0.336 118.929 118.600 -0.011 0.000 2.848 57 c HA 0.678 5.253 4.570 0.009 0.000 0.317 57 c C 0.269 173.769 174.090 -0.983 0.000 1.260 57 c CA -0.778 55.368 56.329 -0.304 0.000 1.656 57 c CB 1.818 44.171 42.510 -0.262 0.000 2.174 57 c HN 0.987 nan 8.230 nan 0.000 0.479 58 K N 1.789 121.396 120.400 -1.321 0.000 2.436 58 K HA 0.128 4.454 4.320 0.009 0.000 0.282 58 K C -2.432 173.693 176.600 -0.791 0.000 1.044 58 K CA -0.491 54.841 56.287 -1.592 0.000 1.028 58 K CB 0.174 32.095 32.500 -0.965 0.000 0.919 58 K HN 0.282 nan 8.250 nan 0.000 0.474 59 P HA -0.091 nan 4.420 nan 0.000 0.262 59 P C -1.041 175.984 177.300 -0.458 0.000 1.182 59 P CA 0.553 63.304 63.100 -0.583 0.000 0.761 59 P CB 0.337 31.737 31.700 -0.500 0.000 0.795 60 H N 0.059 119.035 119.070 -0.156 0.000 3.179 60 H HA -0.214 4.347 4.556 0.007 0.000 0.250 60 H C 0.104 175.362 175.328 -0.116 0.000 1.142 60 H CA 1.358 57.338 56.048 -0.114 0.000 1.165 60 H CB -1.725 27.987 29.762 -0.083 0.000 1.253 60 H HN 0.493 nan 8.280 nan 0.000 0.325 61 D N -0.707 119.632 120.400 -0.103 0.000 3.007 61 D HA 0.173 4.818 4.640 0.009 0.000 0.363 61 D C 1.213 177.420 176.300 -0.154 0.000 1.474 61 D CA 0.271 54.213 54.000 -0.096 0.000 0.767 61 D CB -0.631 40.119 40.800 -0.083 0.000 1.227 61 D HN 0.254 nan 8.370 nan 0.000 0.471 62 c N -0.449 118.054 118.600 -0.161 0.000 2.413 62 c HA 0.030 4.605 4.570 0.009 0.000 0.276 62 c C 2.612 176.622 174.090 -0.135 0.000 1.248 62 c CA 1.743 57.965 56.329 -0.179 0.000 1.742 62 c CB -1.131 41.286 42.510 -0.155 0.000 2.017 62 c HN 0.585 nan 8.230 nan 0.000 0.481 63 G N -0.982 107.759 108.800 -0.098 0.000 2.679 63 G HA2 -0.003 3.963 3.960 0.009 0.000 0.212 63 G HA3 -0.003 3.963 3.960 0.009 0.000 0.212 63 G C 1.758 176.613 174.900 -0.075 0.000 1.137 63 G CA 1.011 46.063 45.100 -0.080 0.000 0.787 63 G HN 0.594 nan 8.290 nan 0.000 0.534 64 S N -0.810 114.843 115.700 -0.078 0.000 2.475 64 S HA 0.206 4.682 4.470 0.009 0.000 0.224 64 S C 0.769 175.329 174.600 -0.067 0.000 1.042 64 S CA 0.210 58.376 58.200 -0.058 0.000 0.935 64 S CB 0.392 63.572 63.200 -0.034 0.000 0.801 64 S HN 0.372 nan 8.310 nan 0.000 0.509 65 Q N 0.955 120.703 119.800 -0.085 0.000 2.284 65 Q HA 0.445 4.791 4.340 0.009 0.000 0.269 65 Q C -1.157 174.810 176.000 -0.056 0.000 1.026 65 Q CA -0.685 55.074 55.803 -0.073 0.000 0.831 65 Q CB 2.500 31.344 28.738 0.177 0.000 1.322 65 Q HN 0.256 nan 8.270 nan 0.000 0.419 66 R N 2.240 122.637 120.500 -0.172 0.000 2.716 66 R HA 0.648 4.994 4.340 0.009 0.000 0.271 66 R C -1.691 174.561 176.300 -0.080 0.000 1.028 66 R CA -0.704 55.402 56.100 0.009 0.000 0.883 66 R CB 1.324 31.581 30.300 -0.072 0.000 1.250 66 R HN 0.706 nan 8.270 nan 0.000 0.465 67 I N 0.014 120.677 120.570 0.156 0.000 2.802 67 I HA 0.746 4.921 4.170 0.009 0.000 0.298 67 I C -1.439 174.740 176.117 0.103 0.000 1.176 67 I CA -0.755 60.629 61.300 0.140 0.000 1.025 67 I CB 2.373 40.544 38.000 0.284 0.000 1.243 67 I HN 0.981 nan 8.210 nan 0.000 0.424 68 A N 6.281 129.139 122.820 0.064 0.000 2.386 68 A HA 0.856 5.182 4.320 0.009 0.000 0.311 68 A C -1.730 175.908 177.584 0.091 0.000 1.068 68 A CA -0.482 51.596 52.037 0.067 0.000 0.743 68 A CB 1.903 20.922 19.000 0.032 0.000 1.258 68 A HN 0.440 nan 8.150 nan 0.000 0.429 69 V N 2.995 122.978 119.914 0.115 0.000 2.841 69 V HA 0.639 4.764 4.120 0.009 0.000 0.310 69 V C -0.342 175.858 176.094 0.178 0.000 1.090 69 V CA -0.434 61.950 62.300 0.140 0.000 0.930 69 V CB 1.905 33.818 31.823 0.151 0.000 1.014 69 V HN 1.028 nan 8.190 nan 0.000 0.425 70 M N 2.969 122.692 119.600 0.206 0.000 2.321 70 M HA 0.738 5.223 4.480 0.009 0.000 0.315 70 M C -1.717 174.848 176.300 0.441 0.000 1.052 70 M CA -0.380 55.079 55.300 0.265 0.000 0.936 70 M CB 2.320 34.989 32.600 0.114 0.000 1.639 70 M HN 0.712 nan 8.290 nan 0.000 0.433 71 W N 2.540 124.003 121.300 0.273 0.000 2.839 71 W HA 0.668 5.335 4.660 0.011 0.000 0.334 71 W C -1.698 174.917 176.519 0.159 0.000 1.064 71 W CA -0.693 56.785 57.345 0.221 0.000 1.236 71 W CB 2.040 31.582 29.460 0.136 0.000 1.405 71 W HN 0.805 nan 8.180 nan 0.000 0.478 72 S N 4.636 120.128 115.700 -0.347 0.000 2.520 72 S HA 0.126 4.601 4.470 0.009 0.000 0.324 72 S C 0.849 174.900 174.600 -0.915 0.000 1.069 72 S CA -0.318 57.435 58.200 -0.745 0.000 1.121 72 S CB 0.915 63.690 63.200 -0.708 0.000 0.971 72 S HN 0.764 nan 8.310 nan 0.000 0.463 73 E N 4.302 123.710 120.200 -1.320 0.000 2.058 73 E HA -0.170 4.185 4.350 0.009 0.000 0.194 73 E C 1.251 177.677 176.600 -0.290 0.000 0.997 73 E CA 1.411 57.273 56.400 -0.897 0.000 0.801 73 E CB 0.040 29.227 29.700 -0.856 0.000 0.746 73 E HN 0.703 nan 8.360 nan 0.000 0.450 74 K N -0.269 119.955 120.400 -0.293 0.000 2.366 74 K HA 0.004 4.329 4.320 0.009 0.000 0.198 74 K C 1.952 178.485 176.600 -0.113 0.000 1.044 74 K CA 0.763 56.957 56.287 -0.155 0.000 0.973 74 K CB 0.116 32.524 32.500 -0.153 0.000 0.767 74 K HN -0.052 nan 8.250 nan 0.000 0.475 75 S N 0.572 116.182 115.700 -0.150 0.000 2.535 75 S HA 0.025 4.500 4.470 0.009 0.000 0.214 75 S C -0.137 174.469 174.600 0.010 0.000 0.980 75 S CA -0.115 58.038 58.200 -0.077 0.000 0.907 75 S CB -0.207 62.921 63.200 -0.119 0.000 0.790 75 S HN 0.347 nan 8.310 nan 0.000 0.510 76 N N 1.460 120.192 118.700 0.055 0.000 2.714 76 N HA -0.196 4.550 4.740 0.009 0.000 0.250 76 N C -0.454 175.180 175.510 0.207 0.000 1.117 76 N CA 1.249 54.404 53.050 0.175 0.000 0.719 76 N CB -1.249 37.309 38.487 0.119 0.000 1.081 76 N HN 0.781 nan 8.380 nan 0.000 0.557 77 Q N -0.607 119.322 119.800 0.214 0.000 2.337 77 Q HA 0.673 5.019 4.340 0.009 0.000 0.266 77 Q C -0.753 175.466 176.000 0.364 0.000 1.023 77 Q CA -0.778 55.167 55.803 0.237 0.000 0.829 77 Q CB 2.323 31.170 28.738 0.183 0.000 1.306 77 Q HN 0.273 nan 8.270 nan 0.000 0.449 78 M N 2.400 122.172 119.600 0.286 0.000 2.204 78 M HA 0.424 4.910 4.480 0.009 0.000 0.293 78 M C -1.637 174.763 176.300 0.167 0.000 0.994 78 M CA -0.139 55.328 55.300 0.278 0.000 0.925 78 M CB 2.604 35.325 32.600 0.202 0.000 1.577 78 M HN 0.859 nan 8.290 nan 0.000 0.439 79 T N 2.628 117.287 114.554 0.176 0.000 2.907 79 T HA 0.903 5.258 4.350 0.009 0.000 0.292 79 T C -0.373 174.400 174.700 0.121 0.000 1.043 79 T CA -0.584 61.591 62.100 0.126 0.000 1.003 79 T CB 1.985 70.927 68.868 0.124 0.000 1.084 79 T HN 0.843 nan 8.240 nan 0.000 0.483 80 G N 0.602 109.466 108.800 0.106 0.000 2.727 80 G HA2 0.702 4.667 3.960 0.009 0.000 0.289 80 G HA3 0.702 4.667 3.960 0.009 0.000 0.289 80 G C -2.268 172.696 174.900 0.107 0.000 1.418 80 G CA -0.607 44.549 45.100 0.092 0.000 0.818 80 G HN 0.699 nan 8.290 nan 0.000 0.486 81 L N -0.296 120.938 121.223 0.019 0.000 2.516 81 L HA 0.803 5.149 4.340 0.009 0.000 0.267 81 L C -2.036 174.773 176.870 -0.101 0.000 0.957 81 L CA -0.863 53.876 54.840 -0.169 0.000 0.860 81 L CB 1.729 43.632 42.059 -0.260 0.000 1.265 81 L HN 0.484 nan 8.230 nan 0.000 0.403 82 F N 3.660 123.429 119.950 -0.301 0.000 2.450 82 F HA 0.796 5.328 4.527 0.009 0.000 0.332 82 F C -0.191 175.496 175.800 -0.188 0.000 1.093 82 F CA -0.064 57.817 58.000 -0.199 0.000 1.003 82 F CB 1.946 40.825 39.000 -0.202 0.000 1.151 82 F HN 0.555 nan 8.300 nan 0.000 0.474 83 S N 3.464 118.710 115.700 -0.758 0.000 2.614 83 S HA 0.690 5.165 4.470 0.009 0.000 0.288 83 S C -1.120 173.167 174.600 -0.523 0.000 1.137 83 S CA -0.358 57.560 58.200 -0.470 0.000 0.992 83 S CB 0.928 63.962 63.200 -0.276 0.000 1.026 83 S HN 0.864 nan 8.310 nan 0.000 0.486 84 T N 2.720 117.122 114.554 -0.254 0.000 2.848 84 T HA 0.672 5.027 4.350 0.009 0.000 0.285 84 T C -0.505 174.160 174.700 -0.058 0.000 0.995 84 T CA -0.648 61.374 62.100 -0.130 0.000 0.970 84 T CB 0.715 69.591 68.868 0.013 0.000 0.976 84 T HN 0.530 nan 8.240 nan 0.000 0.441 85 I N 2.780 123.323 120.570 -0.044 0.000 2.339 85 I HA 0.283 4.459 4.170 0.009 0.000 0.290 85 I C -0.064 176.052 176.117 -0.003 0.000 0.994 85 I CA -0.786 60.502 61.300 -0.020 0.000 1.191 85 I CB 1.424 39.408 38.000 -0.026 0.000 1.343 85 I HN 0.690 nan 8.210 nan 0.000 0.458 86 D N 6.107 126.511 120.400 0.007 0.000 2.425 86 D HA -0.044 4.601 4.640 0.009 0.000 0.247 86 D C 0.911 177.216 176.300 0.010 0.000 1.147 86 D CA -0.001 54.008 54.000 0.014 0.000 0.879 86 D CB 0.961 41.772 40.800 0.017 0.000 1.179 86 D HN 0.612 nan 8.370 nan 0.000 0.456 87 E N 2.609 122.816 120.200 0.011 0.000 2.321 87 E HA 0.016 4.371 4.350 0.009 0.000 0.189 87 E C 0.084 176.689 176.600 0.009 0.000 1.125 87 E CA 0.195 56.600 56.400 0.008 0.000 1.005 87 E CB 0.082 29.787 29.700 0.008 0.000 1.140 87 E HN 0.424 nan 8.360 nan 0.000 0.457 88 K N -0.535 119.871 120.400 0.010 0.000 2.658 88 K HA 0.024 4.349 4.320 0.009 0.000 0.202 88 K C 1.670 178.276 176.600 0.010 0.000 1.563 88 K CA 0.885 57.178 56.287 0.010 0.000 1.129 88 K CB 0.813 33.320 32.500 0.011 0.000 1.507 88 K HN 0.156 nan 8.250 nan 0.000 0.581 89 T N -2.415 112.146 114.554 0.011 0.000 2.969 89 T HA 0.154 4.509 4.350 0.009 0.000 0.250 89 T C 0.885 175.592 174.700 0.012 0.000 1.021 89 T CA 0.483 62.590 62.100 0.012 0.000 1.003 89 T CB 0.368 69.245 68.868 0.013 0.000 1.040 89 T HN -0.037 nan 8.240 nan 0.000 0.492 90 S N 0.602 116.309 115.700 0.011 0.000 3.018 90 S HA -0.177 4.299 4.470 0.009 0.000 0.274 90 S C 0.070 174.679 174.600 0.014 0.000 1.300 90 S CA 0.648 58.854 58.200 0.011 0.000 1.179 90 S CB -1.722 61.485 63.200 0.012 0.000 1.427 90 S HN 0.845 nan 8.310 nan 0.000 0.668 91 Q N 1.029 120.838 119.800 0.015 0.000 2.352 91 Q HA 0.394 4.739 4.340 0.009 0.000 0.260 91 Q C 0.169 176.178 176.000 0.015 0.000 0.976 91 Q CA 0.326 56.139 55.803 0.017 0.000 0.881 91 Q CB 0.593 29.341 28.738 0.017 0.000 1.235 91 Q HN 0.455 nan 8.270 nan 0.000 0.419 92 E N 2.299 122.510 120.200 0.018 0.000 2.113 92 E HA 0.163 4.519 4.350 0.009 0.000 0.273 92 E C -1.245 175.357 176.600 0.002 0.000 0.924 92 E CA -0.543 55.864 56.400 0.013 0.000 0.764 92 E CB 0.799 30.524 29.700 0.043 0.000 1.104 92 E HN 0.276 nan 8.360 nan 0.000 0.406 93 K N 5.979 126.373 120.400 -0.011 0.000 2.240 93 K HA 0.323 4.648 4.320 0.009 0.000 0.271 93 K C -0.970 175.597 176.600 -0.054 0.000 1.018 93 K CA -0.532 55.748 56.287 -0.011 0.000 0.874 93 K CB 0.619 33.130 32.500 0.018 0.000 1.098 93 K HN 0.552 nan 8.250 nan 0.000 0.458 94 L N 3.203 124.371 121.223 -0.092 0.000 2.322 94 L HA 0.436 4.781 4.340 0.009 0.000 0.279 94 L C -0.284 176.439 176.870 -0.245 0.000 1.036 94 L CA -0.836 53.856 54.840 -0.247 0.000 0.807 94 L CB 2.055 43.870 42.059 -0.406 0.000 1.226 94 L HN 0.643 nan 8.230 nan 0.000 0.433 95 T N 0.532 114.913 114.554 -0.290 0.000 2.840 95 T HA 0.339 4.694 4.350 0.009 0.000 0.287 95 T C -0.956 173.547 174.700 -0.328 0.000 0.991 95 T CA -0.440 61.558 62.100 -0.171 0.000 0.964 95 T CB 0.609 69.460 68.868 -0.028 0.000 0.954 95 T HN 0.291 nan 8.240 nan 0.000 0.438 96 W N 3.550 124.848 121.300 -0.003 0.000 2.316 96 W HA 0.548 5.215 4.660 0.011 0.000 0.311 96 W C -0.234 176.226 176.519 -0.099 0.000 1.217 96 W CA -0.976 56.353 57.345 -0.026 0.000 1.199 96 W CB 0.553 30.018 29.460 0.008 0.000 1.202 96 W HN 0.365 nan 8.180 nan 0.000 0.528 97 L N 3.743 125.019 121.223 0.088 0.000 2.277 97 L HA 0.239 4.585 4.340 0.009 0.000 0.284 97 L C 0.664 177.582 176.870 0.080 0.000 1.028 97 L CA -0.854 53.946 54.840 -0.067 0.000 0.835 97 L CB 0.597 42.520 42.059 -0.227 0.000 1.215 97 L HN 0.648 nan 8.230 nan 0.000 0.425 98 N N 1.976 120.759 118.700 0.139 0.000 2.686 98 N HA -0.174 4.572 4.740 0.009 0.000 0.261 98 N C -0.552 175.012 175.510 0.091 0.000 1.001 98 N CA -0.260 52.853 53.050 0.105 0.000 0.764 98 N CB -0.073 38.454 38.487 0.067 0.000 0.898 98 N HN 0.357 nan 8.380 nan 0.000 0.544 99 V N 2.013 121.985 119.914 0.096 0.000 2.427 99 V HA 0.093 4.218 4.120 0.009 0.000 0.268 99 V C 0.620 176.723 176.094 0.015 0.000 1.046 99 V CA -0.490 61.838 62.300 0.048 0.000 0.970 99 V CB 0.683 32.492 31.823 -0.024 0.000 1.001 99 V HN 0.510 nan 8.190 nan 0.000 0.476 100 N N 2.707 121.421 118.700 0.025 0.000 2.424 100 N HA 0.077 4.823 4.740 0.009 0.000 0.257 100 N C 0.657 176.161 175.510 -0.011 0.000 1.250 100 N CA -0.600 52.461 53.050 0.018 0.000 0.946 100 N CB 0.493 39.006 38.487 0.043 0.000 1.175 100 N HN 0.555 nan 8.380 nan 0.000 0.477 101 D N 0.027 120.419 120.400 -0.013 0.000 2.149 101 D HA -0.162 4.483 4.640 0.009 0.000 0.198 101 D C 1.726 178.009 176.300 -0.028 0.000 0.990 101 D CA 1.794 55.776 54.000 -0.031 0.000 0.839 101 D CB -0.187 40.599 40.800 -0.022 0.000 0.948 101 D HN 0.682 nan 8.370 nan 0.000 0.460 102 A N -0.351 122.469 122.820 -0.000 0.000 2.024 102 A HA -0.074 4.252 4.320 0.009 0.000 0.220 102 A C 1.958 179.539 177.584 -0.004 0.000 1.164 102 A CA 0.954 53.000 52.037 0.014 0.000 0.643 102 A CB -0.408 18.625 19.000 0.055 0.000 0.806 102 A HN 0.393 nan 8.150 nan 0.000 0.451 103 L N 0.076 121.284 121.223 -0.024 0.000 2.728 103 L HA 0.049 4.395 4.340 0.009 0.000 0.238 103 L C 2.158 178.955 176.870 -0.121 0.000 1.143 103 L CA 0.607 55.406 54.840 -0.068 0.000 0.937 103 L CB 0.161 42.185 42.059 -0.057 0.000 1.225 103 L HN 0.470 nan 8.230 nan 0.000 0.507 104 S N -0.387 115.236 115.700 -0.128 0.000 2.469 104 S HA -0.045 4.430 4.470 0.009 0.000 0.238 104 S C 1.482 175.943 174.600 -0.232 0.000 0.998 104 S CA 0.888 58.969 58.200 -0.199 0.000 0.957 104 S CB -0.087 63.019 63.200 -0.157 0.000 0.764 104 S HN 0.450 nan 8.310 nan 0.000 0.514 105 I N 0.473 120.935 120.570 -0.180 0.000 3.818 105 I HA 0.123 4.298 4.170 0.009 0.000 0.242 105 I C 1.613 177.617 176.117 -0.188 0.000 1.111 105 I CA 0.251 61.438 61.300 -0.188 0.000 1.576 105 I CB -0.124 37.777 38.000 -0.164 0.000 1.572 105 I HN 0.052 nan 8.210 nan 0.000 0.450 106 D N 1.459 121.746 120.400 -0.189 0.000 2.178 106 D HA -0.094 4.552 4.640 0.009 0.000 0.202 106 D C 2.037 178.310 176.300 -0.046 0.000 0.974 106 D CA 1.456 55.330 54.000 -0.210 0.000 0.841 106 D CB -0.367 40.299 40.800 -0.224 0.000 0.953 106 D HN 0.436 nan 8.370 nan 0.000 0.478 107 G N 0.964 109.719 108.800 -0.075 0.000 2.402 107 G HA2 -0.251 3.715 3.960 0.009 0.000 0.216 107 G HA3 -0.251 3.715 3.960 0.009 0.000 0.216 107 G C 1.631 176.533 174.900 0.004 0.000 1.162 107 G CA 0.435 45.494 45.100 -0.069 0.000 0.777 107 G HN 0.237 nan 8.290 nan 0.000 0.539 108 K N -0.107 120.245 120.400 -0.079 0.000 2.057 108 K HA -0.078 4.247 4.320 0.009 0.000 0.207 108 K C 2.762 179.476 176.600 0.190 0.000 1.049 108 K CA 1.593 57.847 56.287 -0.055 0.000 0.931 108 K CB -0.314 31.888 32.500 -0.497 0.000 0.714 108 K HN 0.224 nan 8.250 nan 0.000 0.440 109 T N 1.077 115.695 114.554 0.107 0.000 2.708 109 T HA -0.110 4.246 4.350 0.009 0.000 0.266 109 T C 2.024 176.878 174.700 0.258 0.000 1.037 109 T CA 1.203 63.429 62.100 0.210 0.000 1.146 109 T CB -0.180 68.774 68.868 0.143 0.000 0.865 109 T HN -0.052 nan 8.240 nan 0.000 0.435 110 V N 1.497 121.539 119.914 0.213 0.000 2.295 110 V HA -0.123 4.003 4.120 0.009 0.000 0.246 110 V C 2.493 178.600 176.094 0.022 0.000 1.049 110 V CA 1.490 63.836 62.300 0.076 0.000 1.024 110 V CB -0.687 31.199 31.823 0.106 0.000 0.648 110 V HN 0.427 nan 8.190 nan 0.000 0.447 111 L N -1.393 119.911 121.223 0.134 0.000 2.046 111 L HA -0.192 4.154 4.340 0.009 0.000 0.208 111 L C 2.367 179.324 176.870 0.145 0.000 1.077 111 L CA 1.760 56.691 54.840 0.151 0.000 0.747 111 L CB -0.598 41.628 42.059 0.278 0.000 0.896 111 L HN 0.332 nan 8.230 nan 0.000 0.432 112 F N 0.718 120.727 119.950 0.098 0.000 2.186 112 F HA -0.156 4.375 4.527 0.008 0.000 0.299 112 F C 2.415 178.205 175.800 -0.016 0.000 1.090 112 F CA 1.005 59.037 58.000 0.052 0.000 1.307 112 F CB -0.265 38.813 39.000 0.130 0.000 1.019 112 F HN -0.010 nan 8.300 nan 0.000 0.489 113 A N 0.092 122.874 122.820 -0.065 0.000 2.019 113 A HA -0.018 4.307 4.320 0.009 0.000 0.219 113 A C 2.371 179.775 177.584 -0.301 0.000 1.164 113 A CA 1.465 53.339 52.037 -0.271 0.000 0.644 113 A CB -1.394 17.188 19.000 -0.696 0.000 0.805 113 A HN 0.435 nan 8.150 nan 0.000 0.449 114 A N -0.355 122.328 122.820 -0.229 0.000 1.969 114 A HA 0.039 4.365 4.320 0.009 0.000 0.218 114 A C 2.075 179.560 177.584 -0.164 0.000 1.169 114 A CA 1.369 53.312 52.037 -0.158 0.000 0.635 114 A CB -0.407 18.548 19.000 -0.076 0.000 0.810 114 A HN 0.480 nan 8.150 nan 0.000 0.445 115 L N -0.473 120.605 121.223 -0.241 0.000 2.209 115 L HA -0.067 4.279 4.340 0.009 0.000 0.207 115 L C 2.848 179.521 176.870 -0.328 0.000 1.094 115 L CA 1.553 56.227 54.840 -0.277 0.000 0.790 115 L CB -0.794 41.065 42.059 -0.332 0.000 0.932 115 L HN 0.598 nan 8.230 nan 0.000 0.447 116 T N -3.455 110.837 114.554 -0.437 0.000 2.951 116 T HA 0.083 4.438 4.350 0.009 0.000 0.268 116 T C 1.545 176.148 174.700 -0.161 0.000 1.073 116 T CA 0.996 62.900 62.100 -0.326 0.000 1.134 116 T CB 0.305 68.986 68.868 -0.312 0.000 0.884 116 T HN 0.470 nan 8.240 nan 0.000 0.479 117 G N -0.031 108.685 108.800 -0.139 0.000 2.231 117 G HA2 -0.258 3.708 3.960 0.009 0.000 0.206 117 G HA3 -0.258 3.708 3.960 0.009 0.000 0.206 117 G C 1.203 176.088 174.900 -0.025 0.000 0.996 117 G CA 0.459 45.513 45.100 -0.078 0.000 0.645 117 G HN 0.487 nan 8.290 nan 0.000 0.498 118 S N -0.085 115.629 115.700 0.023 0.000 2.382 118 S HA -0.034 4.441 4.470 0.009 0.000 0.228 118 S C 2.203 176.947 174.600 0.240 0.000 1.027 118 S CA 1.544 59.883 58.200 0.232 0.000 0.991 118 S CB -0.137 63.287 63.200 0.373 0.000 0.823 118 S HN 0.624 nan 8.310 nan 0.000 0.469 119 L N 2.168 123.338 121.223 -0.087 0.000 2.056 119 L HA -0.036 4.309 4.340 0.009 0.000 0.207 119 L C 2.029 178.915 176.870 0.028 0.000 1.078 119 L CA 1.779 56.542 54.840 -0.127 0.000 0.749 119 L CB -0.684 41.181 42.059 -0.324 0.000 0.901 119 L HN 0.242 nan 8.230 nan 0.000 0.433 120 E N -0.602 119.588 120.200 -0.018 0.000 2.106 120 E HA -0.178 4.177 4.350 0.009 0.000 0.192 120 E C 1.583 178.163 176.600 -0.034 0.000 0.984 120 E CA 1.153 57.543 56.400 -0.017 0.000 0.806 120 E CB -0.181 29.498 29.700 -0.035 0.000 0.750 120 E HN 0.562 nan 8.360 nan 0.000 0.458 121 N N 0.090 118.741 118.700 -0.082 0.000 2.416 121 N HA -0.040 4.706 4.740 0.009 0.000 0.177 121 N C 0.144 175.428 175.510 -0.376 0.000 1.036 121 N CA 0.782 53.681 53.050 -0.252 0.000 0.901 121 N CB 0.301 38.563 38.487 -0.375 0.000 0.976 121 N HN 0.228 nan 8.380 nan 0.000 0.444 122 H N -0.064 119.083 119.070 0.129 0.000 2.379 122 H HA 0.199 4.761 4.556 0.009 0.000 0.229 122 H C -1.576 173.860 175.328 0.180 0.000 1.423 122 H CA -1.315 54.815 56.048 0.137 0.000 1.375 122 H CB 1.419 31.277 29.762 0.160 0.000 1.592 122 H HN 0.107 nan 8.280 nan 0.000 0.507 123 P HA -0.156 nan 4.420 nan 0.000 0.217 123 P C 0.490 177.874 177.300 0.140 0.000 1.148 123 P CA 1.269 64.454 63.100 0.142 0.000 0.828 123 P CB 0.612 32.358 31.700 0.077 0.000 0.783 124 D N -1.084 119.380 120.400 0.106 0.000 2.501 124 D HA 0.149 4.795 4.640 0.009 0.000 0.226 124 D C 1.494 177.774 176.300 -0.033 0.000 1.198 124 D CA 0.069 54.093 54.000 0.040 0.000 0.830 124 D CB 0.182 40.993 40.800 0.018 0.000 1.014 124 D HN 0.221 nan 8.370 nan 0.000 0.496 125 G N -0.246 108.541 108.800 -0.023 0.000 3.088 125 G HA2 0.041 4.007 3.960 0.009 0.000 0.217 125 G HA3 0.041 4.007 3.960 0.009 0.000 0.217 125 G C 0.448 174.828 174.900 -0.866 0.000 1.159 125 G CA -0.133 44.749 45.100 -0.363 0.000 0.760 125 G HN 0.075 nan 8.290 nan 0.000 0.550 126 F N 0.649 120.414 119.950 -0.310 0.000 2.835 126 F HA 0.354 4.887 4.527 0.010 0.000 0.342 126 F C 0.123 175.510 175.800 -0.689 0.000 1.202 126 F CA -1.003 56.633 58.000 -0.606 0.000 1.240 126 F CB 0.576 39.466 39.000 -0.183 0.000 1.005 126 F HN -0.095 nan 8.300 nan 0.000 0.507 127 N N 1.670 120.089 118.700 -0.467 0.000 2.949 127 N HA 0.182 4.927 4.740 0.009 0.000 0.243 127 N C -0.658 174.695 175.510 -0.262 0.000 1.113 127 N CA -0.072 52.838 53.050 -0.233 0.000 0.980 127 N CB 0.067 38.495 38.487 -0.097 0.000 1.256 127 N HN 0.092 nan 8.380 nan 0.000 0.508 128 F N 0.562 120.546 119.950 0.056 0.000 2.471 128 F HA 0.202 4.734 4.527 0.009 0.000 0.353 128 F C 1.737 177.555 175.800 0.030 0.000 1.113 128 F CA -0.584 57.435 58.000 0.031 0.000 1.262 128 F CB 0.955 39.977 39.000 0.037 0.000 1.146 128 F HN 0.131 nan 8.300 nan 0.000 0.578 129 R N 0.000 120.625 120.500 0.209 0.000 2.786 129 R HA 0.000 4.345 4.340 0.009 0.000 0.208 129 R CA 0.000 56.172 56.100 0.119 0.000 0.921 129 R CB 0.000 30.350 30.300 0.083 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535