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 1gqo_1_H DATA FIRST_RESID 1 DATA SEQUENCE PHFLILNGPN VNRLGSREPE VFGRQTLTDI ETDLFQFAEA LHIQLTFFQS DATA SEQUENCE NHEGDLIDAI HEAEEQYSGI VLNPGALSHY SYAIRDAVSS ISLPVVEVHL DATA SEQUENCE SNLYAREEFR HQSVIAPVAK GQIVGLGAEG YKLAVRYLLS Q 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.043 177.300 -0.428 0.000 1.155 1 P CA 0.000 62.919 63.100 -0.302 0.000 0.800 1 P CB 0.000 31.502 31.700 -0.329 0.000 0.726 2 H N 2.085 120.829 119.070 -0.543 0.000 2.906 2 H HA 0.600 5.156 4.556 0.000 0.000 0.324 2 H C -1.128 174.017 175.328 -0.305 0.000 0.973 2 H CA -0.677 55.167 56.048 -0.339 0.000 1.321 2 H CB 0.795 30.539 29.762 -0.031 0.000 1.535 2 H HN 0.199 nan 8.280 nan 0.000 0.518 3 F N 4.446 124.487 119.950 0.152 0.000 2.458 3 F HA 0.281 4.808 4.527 0.000 0.000 0.330 3 F C -0.242 175.288 175.800 -0.450 0.000 1.082 3 F CA -1.122 56.796 58.000 -0.136 0.000 0.995 3 F CB 1.735 40.646 39.000 -0.148 0.000 1.170 3 F HN 0.254 nan 8.300 nan 0.000 0.478 4 L N 4.651 125.583 121.223 -0.484 0.000 2.264 4 L HA 0.420 4.760 4.340 0.000 0.000 0.289 4 L C -0.892 175.740 176.870 -0.396 0.000 1.044 4 L CA -0.747 53.652 54.840 -0.735 0.000 0.807 4 L CB 0.755 42.261 42.059 -0.923 0.000 1.192 4 L HN 0.496 nan 8.230 nan 0.000 0.425 5 I N 6.964 127.272 120.570 -0.435 0.000 2.310 5 I HA 0.236 4.406 4.170 0.000 0.000 0.287 5 I C 0.078 176.125 176.117 -0.116 0.000 1.073 5 I CA -0.188 60.929 61.300 -0.305 0.000 1.216 5 I CB 0.912 38.572 38.000 -0.567 0.000 1.415 5 I HN 0.498 nan 8.210 nan 0.000 0.480 6 L N 7.149 128.348 121.223 -0.040 0.000 2.275 6 L HA 0.419 4.759 4.340 0.000 0.000 0.288 6 L C -0.252 176.644 176.870 0.043 0.000 1.046 6 L CA -0.245 54.618 54.840 0.038 0.000 0.805 6 L CB 0.729 42.809 42.059 0.034 0.000 1.193 6 L HN 0.528 nan 8.230 nan 0.000 0.426 7 N N 2.946 121.661 118.700 0.025 0.000 2.284 7 N HA 0.419 5.159 4.740 0.000 0.000 0.300 7 N C -0.121 175.357 175.510 -0.054 0.000 1.047 7 N CA -0.338 52.714 53.050 0.003 0.000 0.821 7 N CB 2.392 40.892 38.487 0.022 0.000 1.337 7 N HN 0.690 nan 8.380 nan 0.000 0.482 8 G N 1.039 109.815 108.800 -0.040 0.000 2.531 8 G HA2 0.418 4.378 3.960 0.000 0.000 0.281 8 G HA3 0.418 4.378 3.960 0.000 0.000 0.281 8 G C -2.599 172.272 174.900 -0.048 0.000 1.382 8 G CA -1.068 44.003 45.100 -0.048 0.000 1.045 8 G HN 0.261 nan 8.290 nan 0.000 0.533 9 P HA 0.046 nan 4.420 nan 0.000 0.265 9 P C -0.053 177.234 177.300 -0.021 0.000 1.193 9 P CA 0.194 63.273 63.100 -0.035 0.000 0.765 9 P CB 0.474 32.158 31.700 -0.027 0.000 0.823 10 N N -0.149 118.530 118.700 -0.035 0.000 2.900 10 N HA -0.158 4.582 4.740 0.000 0.000 0.240 10 N C 0.949 176.424 175.510 -0.059 0.000 0.953 10 N CA 1.040 54.064 53.050 -0.044 0.000 0.950 10 N CB -1.902 36.568 38.487 -0.028 0.000 1.102 10 N HN 0.199 nan 8.380 nan 0.000 0.593 11 V N 2.310 122.200 119.914 -0.041 0.000 2.515 11 V HA -0.208 3.912 4.120 0.000 0.000 0.250 11 V C 2.277 178.340 176.094 -0.051 0.000 1.058 11 V CA 2.034 64.316 62.300 -0.031 0.000 1.064 11 V CB -0.440 31.386 31.823 0.006 0.000 0.675 11 V HN 0.544 nan 8.190 nan 0.000 0.461 12 N N 1.056 119.718 118.700 -0.063 0.000 2.430 12 N HA -0.227 4.513 4.740 0.000 0.000 0.186 12 N C 1.512 176.979 175.510 -0.073 0.000 1.032 12 N CA 1.074 54.082 53.050 -0.069 0.000 0.893 12 N CB -0.380 38.065 38.487 -0.070 0.000 0.957 12 N HN 0.363 nan 8.380 nan 0.000 0.442 13 R N -0.069 120.378 120.500 -0.088 0.000 2.320 13 R HA 0.193 4.533 4.340 0.000 0.000 0.211 13 R C 0.069 176.286 176.300 -0.139 0.000 0.931 13 R CA -0.654 55.384 56.100 -0.103 0.000 1.071 13 R CB -0.482 29.750 30.300 -0.112 0.000 1.025 13 R HN 0.181 nan 8.270 nan 0.000 0.495 14 L N 0.963 122.107 121.223 -0.133 0.000 2.559 14 L HA 0.046 4.386 4.340 0.000 0.000 0.282 14 L C 1.362 178.183 176.870 -0.082 0.000 1.232 14 L CA 1.423 56.181 54.840 -0.136 0.000 0.885 14 L CB -0.133 41.893 42.059 -0.056 0.000 1.131 14 L HN 0.665 nan 8.230 nan 0.000 0.498 15 G N 2.078 110.840 108.800 -0.064 0.000 2.147 15 G HA2 -0.290 3.670 3.960 0.000 0.000 0.244 15 G HA3 -0.290 3.670 3.960 0.000 0.000 0.244 15 G C 0.737 175.627 174.900 -0.018 0.000 1.005 15 G CA 0.700 45.794 45.100 -0.010 0.000 0.713 15 G HN 0.892 nan 8.290 nan 0.000 0.515 16 S N -1.084 114.589 115.700 -0.045 0.000 2.511 16 S HA 0.476 4.946 4.470 0.000 0.000 0.214 16 S C 0.804 175.400 174.600 -0.007 0.000 0.997 16 S CA 0.705 58.886 58.200 -0.031 0.000 0.908 16 S CB 0.371 63.540 63.200 -0.052 0.000 0.803 16 S HN 1.464 nan 8.310 nan 0.000 0.504 17 R N -1.240 119.267 120.500 0.012 0.000 2.712 17 R HA 0.578 4.918 4.340 0.000 0.000 0.272 17 R C -0.913 175.501 176.300 0.190 0.000 1.032 17 R CA -0.326 55.821 56.100 0.077 0.000 0.874 17 R CB -0.502 29.842 30.300 0.072 0.000 1.256 17 R HN 0.097 nan 8.270 nan 0.000 0.468 18 E N -0.091 120.230 120.200 0.201 0.000 1.961 18 E HA -0.126 4.224 4.350 0.000 0.000 0.192 18 E C -2.101 174.624 176.600 0.207 0.000 1.520 18 E CA 0.976 57.498 56.400 0.204 0.000 0.629 18 E CB -1.604 28.226 29.700 0.216 0.000 1.008 18 E HN 0.568 nan 8.360 nan 0.000 0.294 19 P HA -0.014 nan 4.420 nan 0.000 0.234 19 P C 0.652 177.988 177.300 0.059 0.000 1.167 19 P CA 1.277 64.438 63.100 0.101 0.000 0.763 19 P CB 0.448 32.188 31.700 0.067 0.000 0.835 20 E N -0.937 119.277 120.200 0.022 0.000 2.052 20 E HA -0.038 4.312 4.350 0.000 0.000 0.192 20 E C 2.007 178.561 176.600 -0.076 0.000 0.958 20 E CA 0.461 56.849 56.400 -0.020 0.000 0.835 20 E CB -1.428 28.254 29.700 -0.030 0.000 0.811 20 E HN -0.146 nan 8.360 nan 0.000 0.462 21 V N 0.597 120.410 119.914 -0.169 0.000 2.255 21 V HA -0.238 3.882 4.120 0.000 0.000 0.247 21 V C 1.917 177.781 176.094 -0.384 0.000 1.051 21 V CA 1.908 63.986 62.300 -0.370 0.000 1.018 21 V CB -0.496 30.951 31.823 -0.627 0.000 0.641 21 V HN 0.220 nan 8.190 nan 0.000 0.445 22 F N -0.064 119.890 119.950 0.007 0.000 2.789 22 F HA 0.463 4.990 4.527 0.000 0.000 0.300 22 F C 1.463 177.275 175.800 0.020 0.000 1.132 22 F CA 0.569 58.578 58.000 0.015 0.000 1.404 22 F CB -0.296 38.715 39.000 0.019 0.000 1.114 22 F HN 0.344 nan 8.300 nan 0.000 0.584 23 G N 0.588 109.474 108.800 0.143 0.000 2.829 23 G HA2 -0.060 3.900 3.960 0.000 0.000 0.628 23 G HA3 -0.060 3.900 3.960 0.000 0.000 0.628 23 G C 0.378 175.347 174.900 0.115 0.000 1.412 23 G CA -0.219 44.945 45.100 0.108 0.000 0.864 23 G HN 0.490 nan 8.290 nan 0.000 0.544 24 R N -0.212 120.337 120.500 0.080 0.000 2.476 24 R HA 0.420 4.760 4.340 0.000 0.000 0.276 24 R C 1.033 177.362 176.300 0.047 0.000 0.941 24 R CA 1.368 57.505 56.100 0.063 0.000 1.088 24 R CB -0.143 30.186 30.300 0.048 0.000 1.216 24 R HN 0.875 nan 8.270 nan 0.000 0.533 25 Q N 1.764 121.594 119.800 0.050 0.000 2.304 25 Q HA 0.180 4.520 4.340 0.000 0.000 0.260 25 Q C 0.094 176.103 176.000 0.016 0.000 0.965 25 Q CA 0.369 56.191 55.803 0.031 0.000 0.898 25 Q CB 1.191 29.951 28.738 0.037 0.000 1.196 25 Q HN 0.555 nan 8.270 nan 0.000 0.402 26 T N -1.279 113.272 114.554 -0.006 0.000 2.701 26 T HA 0.063 4.413 4.350 0.000 0.000 0.303 26 T C 1.164 175.840 174.700 -0.041 0.000 1.030 26 T CA -0.639 61.446 62.100 -0.025 0.000 1.010 26 T CB 0.526 69.374 68.868 -0.033 0.000 1.007 26 T HN 0.492 nan 8.240 nan 0.000 0.532 27 L N 0.677 121.865 121.223 -0.060 0.000 2.141 27 L HA 0.048 4.388 4.340 0.000 0.000 0.209 27 L C 2.662 179.446 176.870 -0.144 0.000 1.094 27 L CA 1.907 56.691 54.840 -0.094 0.000 0.763 27 L CB -1.369 40.635 42.059 -0.092 0.000 0.908 27 L HN 0.964 nan 8.230 nan 0.000 0.437 28 T N -0.556 113.927 114.554 -0.119 0.000 2.652 28 T HA -0.188 4.162 4.350 0.000 0.000 0.267 28 T C 1.453 176.082 174.700 -0.118 0.000 1.039 28 T CA 1.598 63.619 62.100 -0.131 0.000 1.153 28 T CB -0.415 68.402 68.868 -0.085 0.000 0.863 28 T HN 0.347 nan 8.240 nan 0.000 0.428 29 D N 0.978 121.334 120.400 -0.073 0.000 2.126 29 D HA -0.083 4.557 4.640 0.000 0.000 0.190 29 D C 2.029 178.291 176.300 -0.064 0.000 1.001 29 D CA 0.948 54.920 54.000 -0.047 0.000 0.841 29 D CB -0.525 40.265 40.800 -0.017 0.000 0.949 29 D HN 0.341 nan 8.370 nan 0.000 0.446 30 I N 0.627 121.147 120.570 -0.085 0.000 2.208 30 I HA -0.257 3.913 4.170 0.000 0.000 0.245 30 I C 2.432 178.436 176.117 -0.188 0.000 1.097 30 I CA 1.155 62.395 61.300 -0.099 0.000 1.363 30 I CB -0.185 37.739 38.000 -0.127 0.000 1.051 30 I HN 0.064 nan 8.210 nan 0.000 0.413 31 E N 0.388 120.379 120.200 -0.349 0.000 2.058 31 E HA -0.248 4.102 4.350 0.000 0.000 0.194 31 E C 2.085 178.498 176.600 -0.311 0.000 0.997 31 E CA 2.068 58.061 56.400 -0.678 0.000 0.801 31 E CB 0.014 29.148 29.700 -0.944 0.000 0.746 31 E HN 0.376 nan 8.360 nan 0.000 0.450 32 T N 1.220 115.691 114.554 -0.138 0.000 2.720 32 T HA -0.159 4.191 4.350 0.000 0.000 0.268 32 T C 1.124 175.872 174.700 0.079 0.000 1.037 32 T CA 1.581 63.692 62.100 0.018 0.000 1.144 32 T CB -0.373 68.494 68.868 -0.001 0.000 0.864 32 T HN 0.283 nan 8.240 nan 0.000 0.444 33 D N 1.154 121.587 120.400 0.054 0.000 2.178 33 D HA 0.006 4.646 4.640 0.000 0.000 0.202 33 D C 2.086 178.490 176.300 0.174 0.000 0.974 33 D CA 0.622 54.690 54.000 0.113 0.000 0.841 33 D CB -0.463 40.397 40.800 0.099 0.000 0.953 33 D HN 0.344 nan 8.370 nan 0.000 0.478 34 L N -0.594 120.699 121.223 0.117 0.000 2.141 34 L HA -0.056 4.284 4.340 0.000 0.000 0.209 34 L C 2.346 179.316 176.870 0.166 0.000 1.094 34 L CA 0.666 55.579 54.840 0.122 0.000 0.763 34 L CB -0.331 41.763 42.059 0.058 0.000 0.908 34 L HN -0.064 nan 8.230 nan 0.000 0.437 35 F N 0.296 120.364 119.950 0.198 0.000 2.186 35 F HA -0.216 4.311 4.527 0.000 0.000 0.299 35 F C 2.734 178.631 175.800 0.162 0.000 1.090 35 F CA 0.955 59.063 58.000 0.180 0.000 1.307 35 F CB -0.038 39.044 39.000 0.138 0.000 1.019 35 F HN 0.113 nan 8.300 nan 0.000 0.489 36 Q N -0.201 119.817 119.800 0.365 0.000 2.096 36 Q HA -0.269 4.071 4.340 0.000 0.000 0.204 36 Q C 2.166 178.349 176.000 0.305 0.000 0.982 36 Q CA 2.037 57.995 55.803 0.258 0.000 0.850 36 Q CB -0.757 28.091 28.738 0.183 0.000 0.901 36 Q HN 0.546 nan 8.270 nan 0.000 0.422 37 F N 1.483 121.520 119.950 0.145 0.000 2.046 37 F HA -0.261 4.266 4.527 0.000 0.000 0.297 37 F C 2.223 178.106 175.800 0.138 0.000 1.123 37 F CA 1.055 59.129 58.000 0.123 0.000 1.199 37 F CB -0.097 38.970 39.000 0.112 0.000 0.972 37 F HN 0.086 nan 8.300 nan 0.000 0.474 38 A N -0.081 122.998 122.820 0.431 0.000 2.178 38 A HA -0.150 4.170 4.320 0.000 0.000 0.218 38 A C 1.765 179.510 177.584 0.268 0.000 1.157 38 A CA 1.511 53.723 52.037 0.292 0.000 0.689 38 A CB -0.961 18.145 19.000 0.177 0.000 0.787 38 A HN 0.460 nan 8.150 nan 0.000 0.465 39 E N -1.121 119.236 120.200 0.260 0.000 2.409 39 E HA 0.247 4.597 4.350 0.000 0.000 0.198 39 E C 0.798 177.518 176.600 0.200 0.000 1.024 39 E CA 0.599 57.104 56.400 0.176 0.000 0.861 39 E CB -0.212 29.565 29.700 0.127 0.000 0.788 39 E HN 0.837 nan 8.360 nan 0.000 0.521 40 A N -2.695 120.273 122.820 0.247 0.000 2.443 40 A HA 0.778 5.098 4.320 0.000 0.000 0.278 40 A C 1.348 179.090 177.584 0.263 0.000 1.252 40 A CA 0.070 52.284 52.037 0.295 0.000 0.816 40 A CB 0.974 20.093 19.000 0.198 0.000 1.369 40 A HN 1.173 nan 8.150 nan 0.000 0.446 41 L N -2.222 119.104 121.223 0.172 0.000 4.342 41 L HA -0.203 4.137 4.340 0.000 0.000 0.395 41 L C 1.003 177.975 176.870 0.169 0.000 0.764 41 L CA 2.824 57.758 54.840 0.157 0.000 2.417 41 L CB -3.340 38.870 42.059 0.252 0.000 1.210 41 L HN 2.263 nan 8.230 nan 0.000 0.626 42 H N -0.737 118.378 119.070 0.075 0.000 2.770 42 H HA -0.046 4.510 4.556 0.000 0.000 0.309 42 H C 0.466 175.799 175.328 0.008 0.000 1.206 42 H CA 1.441 57.515 56.048 0.043 0.000 1.147 42 H CB -1.433 28.343 29.762 0.022 0.000 1.422 42 H HN 1.769 nan 8.280 nan 0.000 0.420 43 I N -2.153 118.490 120.570 0.122 0.000 2.607 43 I HA 0.530 4.700 4.170 0.000 0.000 0.305 43 I C 0.098 176.215 176.117 0.000 0.000 0.995 43 I CA -1.112 60.189 61.300 0.003 0.000 1.148 43 I CB 1.968 39.958 38.000 -0.017 0.000 1.323 43 I HN 0.017 nan 8.210 nan 0.000 0.461 44 Q N 4.628 124.372 119.800 -0.095 0.000 2.266 44 Q HA 0.725 5.065 4.340 0.000 0.000 0.261 44 Q C -1.290 174.718 176.000 0.014 0.000 0.985 44 Q CA -0.821 54.943 55.803 -0.066 0.000 0.873 44 Q CB 3.080 31.601 28.738 -0.362 0.000 1.306 44 Q HN 0.587 nan 8.270 nan 0.000 0.447 45 L N 0.943 122.195 121.223 0.050 0.000 2.381 45 L HA 0.621 4.961 4.340 0.000 0.000 0.268 45 L C -0.685 176.131 176.870 -0.091 0.000 0.997 45 L CA -0.701 54.026 54.840 -0.188 0.000 0.818 45 L CB 2.453 44.121 42.059 -0.651 0.000 1.310 45 L HN 0.596 nan 8.230 nan 0.000 0.416 46 T N 1.984 116.420 114.554 -0.196 0.000 2.841 46 T HA 0.578 4.928 4.350 0.000 0.000 0.285 46 T C -0.715 173.770 174.700 -0.357 0.000 0.991 46 T CA -0.350 61.727 62.100 -0.039 0.000 0.966 46 T CB 0.800 69.773 68.868 0.176 0.000 0.962 46 T HN 0.079 nan 8.240 nan 0.000 0.438 47 F N 2.814 122.768 119.950 0.008 0.000 2.399 47 F HA 0.764 5.291 4.527 0.000 0.000 0.334 47 F C -0.221 175.667 175.800 0.146 0.000 1.097 47 F CA -1.177 56.821 58.000 -0.003 0.000 1.076 47 F CB 1.127 40.098 39.000 -0.049 0.000 1.162 47 F HN 0.472 nan 8.300 nan 0.000 0.495 48 F N 3.334 123.348 119.950 0.106 0.000 2.605 48 F HA 0.362 4.889 4.527 0.000 0.000 0.320 48 F C -1.484 174.343 175.800 0.045 0.000 1.159 48 F CA -0.524 57.513 58.000 0.062 0.000 0.999 48 F CB 1.432 40.443 39.000 0.019 0.000 1.258 48 F HN 0.393 nan 8.300 nan 0.000 0.464 49 Q N 4.308 123.696 119.800 -0.686 0.000 2.356 49 Q HA 0.660 5.000 4.340 0.000 0.000 0.270 49 Q C -1.794 173.728 176.000 -0.797 0.000 1.058 49 Q CA -0.287 55.185 55.803 -0.551 0.000 0.802 49 Q CB 2.364 30.952 28.738 -0.251 0.000 1.303 49 Q HN 0.813 nan 8.270 nan 0.000 0.444 50 S N 2.646 118.046 115.700 -0.500 0.000 2.550 50 S HA 0.459 4.929 4.470 0.000 0.000 0.270 50 S C -0.559 173.994 174.600 -0.078 0.000 1.145 50 S CA -0.483 57.551 58.200 -0.276 0.000 0.852 50 S CB 0.965 64.053 63.200 -0.187 0.000 1.119 50 S HN 0.688 nan 8.310 nan 0.000 0.465 51 N N 1.433 120.150 118.700 0.029 0.000 2.280 51 N HA 0.129 4.869 4.740 0.000 0.000 0.192 51 N C -0.609 174.833 175.510 -0.114 0.000 1.109 51 N CA 0.226 53.254 53.050 -0.037 0.000 0.855 51 N CB 0.064 38.506 38.487 -0.075 0.000 0.974 51 N HN 0.596 nan 8.380 nan 0.000 0.482 52 H N 0.636 119.692 119.070 -0.023 0.000 2.519 52 H HA 0.088 4.644 4.556 0.000 0.000 0.316 52 H C 0.858 176.183 175.328 -0.006 0.000 1.065 52 H CA -0.220 55.827 56.048 -0.001 0.000 1.264 52 H CB 2.261 32.035 29.762 0.020 0.000 1.413 52 H HN 0.193 nan 8.280 nan 0.000 0.465 53 E N 3.328 123.556 120.200 0.047 0.000 2.070 53 E HA -0.166 4.184 4.350 0.000 0.000 0.197 53 E C 2.019 178.639 176.600 0.032 0.000 1.004 53 E CA 1.352 57.754 56.400 0.004 0.000 0.805 53 E CB -0.142 29.536 29.700 -0.037 0.000 0.744 53 E HN 0.922 nan 8.360 nan 0.000 0.451 54 G N 0.623 109.464 108.800 0.068 0.000 2.422 54 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 54 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 54 G C 1.199 176.128 174.900 0.048 0.000 1.146 54 G CA 0.986 46.114 45.100 0.048 0.000 0.769 54 G HN 0.256 nan 8.290 nan 0.000 0.547 55 D N 0.623 121.090 120.400 0.113 0.000 2.117 55 D HA -0.064 4.576 4.640 0.000 0.000 0.197 55 D C 2.705 179.104 176.300 0.164 0.000 0.987 55 D CA 0.455 54.550 54.000 0.158 0.000 0.829 55 D CB -0.266 40.703 40.800 0.283 0.000 0.961 55 D HN 0.282 nan 8.370 nan 0.000 0.460 56 L N 0.462 121.764 121.223 0.132 0.000 2.083 56 L HA -0.133 4.207 4.340 0.000 0.000 0.209 56 L C 2.550 179.408 176.870 -0.020 0.000 1.083 56 L CA 0.797 55.690 54.840 0.088 0.000 0.752 56 L CB -0.457 41.622 42.059 0.034 0.000 0.899 56 L HN 0.036 nan 8.230 nan 0.000 0.433 57 I N -0.021 120.500 120.570 -0.081 0.000 2.179 57 I HA -0.280 3.890 4.170 0.000 0.000 0.242 57 I C 2.208 178.098 176.117 -0.380 0.000 1.088 57 I CA 1.208 62.362 61.300 -0.243 0.000 1.357 57 I CB -0.376 37.492 38.000 -0.220 0.000 1.051 57 I HN 0.237 nan 8.210 nan 0.000 0.409 58 D N 1.143 121.425 120.400 -0.197 0.000 2.123 58 D HA -0.175 4.465 4.640 0.000 0.000 0.196 58 D C 2.245 178.490 176.300 -0.093 0.000 0.992 58 D CA 1.666 55.589 54.000 -0.128 0.000 0.833 58 D CB -0.213 40.557 40.800 -0.049 0.000 0.954 58 D HN 0.359 nan 8.370 nan 0.000 0.455 59 A N 0.385 123.155 122.820 -0.082 0.000 1.930 59 A HA -0.114 4.206 4.320 0.000 0.000 0.217 59 A C 2.366 179.945 177.584 -0.010 0.000 1.175 59 A CA 0.795 52.789 52.037 -0.073 0.000 0.627 59 A CB -0.603 18.357 19.000 -0.067 0.000 0.815 59 A HN 0.193 nan 8.150 nan 0.000 0.443 60 I N -1.194 119.355 120.570 -0.035 0.000 2.202 60 I HA -0.258 3.912 4.170 0.000 0.000 0.242 60 I C 2.369 178.549 176.117 0.105 0.000 1.091 60 I CA 1.536 62.846 61.300 0.017 0.000 1.368 60 I CB -0.562 37.433 38.000 -0.008 0.000 1.058 60 I HN 0.461 nan 8.210 nan 0.000 0.410 61 H N 0.199 119.280 119.070 0.018 0.000 2.352 61 H HA -0.167 4.389 4.556 0.000 0.000 0.299 61 H C 1.832 177.162 175.328 0.004 0.000 1.097 61 H CA 1.193 57.248 56.048 0.011 0.000 1.311 61 H CB 0.061 29.826 29.762 0.006 0.000 1.377 61 H HN 0.393 nan 8.280 nan 0.000 0.504 62 E N 0.333 120.604 120.200 0.118 0.000 2.371 62 E HA -0.003 4.347 4.350 0.000 0.000 0.194 62 E C 2.234 178.853 176.600 0.031 0.000 1.012 62 E CA 0.350 56.778 56.400 0.046 0.000 0.860 62 E CB 0.206 29.909 29.700 0.004 0.000 0.811 62 E HN 0.434 nan 8.360 nan 0.000 0.502 63 A N 1.298 124.178 122.820 0.099 0.000 1.933 63 A HA -0.263 4.057 4.320 0.000 0.000 0.218 63 A C 2.027 179.661 177.584 0.084 0.000 1.175 63 A CA 1.646 53.800 52.037 0.195 0.000 0.628 63 A CB -0.373 18.774 19.000 0.246 0.000 0.814 63 A HN 0.200 nan 8.150 nan 0.000 0.444 64 E N 0.296 120.530 120.200 0.056 0.000 2.171 64 E HA -0.219 4.131 4.350 0.000 0.000 0.197 64 E C 1.563 178.152 176.600 -0.019 0.000 0.997 64 E CA 1.799 58.217 56.400 0.029 0.000 0.810 64 E CB -0.160 29.557 29.700 0.028 0.000 0.738 64 E HN 0.740 nan 8.360 nan 0.000 0.467 65 E N -1.111 119.052 120.200 -0.061 0.000 2.474 65 E HA 0.006 4.356 4.350 0.000 0.000 0.195 65 E C 1.282 177.778 176.600 -0.174 0.000 1.039 65 E CA 0.072 56.418 56.400 -0.091 0.000 0.881 65 E CB 0.392 30.043 29.700 -0.081 0.000 0.970 65 E HN 0.288 nan 8.360 nan 0.000 0.486 66 Q N -0.929 118.692 119.800 -0.297 0.000 2.167 66 Q HA 0.104 4.444 4.340 0.000 0.000 0.251 66 Q C -0.444 175.134 176.000 -0.703 0.000 0.768 66 Q CA -0.007 55.457 55.803 -0.566 0.000 0.944 66 Q CB 0.738 28.956 28.738 -0.866 0.000 1.179 66 Q HN 0.105 nan 8.270 nan 0.000 0.478 67 Y N -0.547 119.678 120.300 -0.125 0.000 2.630 67 Y HA 0.379 4.929 4.550 0.000 0.000 0.337 67 Y C 0.857 176.745 175.900 -0.019 0.000 1.051 67 Y CA -0.580 57.436 58.100 -0.140 0.000 1.121 67 Y CB 2.002 40.364 38.460 -0.164 0.000 1.299 67 Y HN 0.014 nan 8.280 nan 0.000 0.498 68 S N -1.221 114.616 115.700 0.227 0.000 2.559 68 S HA 0.620 5.090 4.470 0.000 0.000 0.226 68 S C 0.215 175.020 174.600 0.342 0.000 1.000 68 S CA 0.091 58.423 58.200 0.221 0.000 0.948 68 S CB 0.498 63.788 63.200 0.151 0.000 0.870 68 S HN 1.023 nan 8.310 nan 0.000 0.497 69 G N 0.734 109.781 108.800 0.413 0.000 2.519 69 G HA2 0.540 4.500 3.960 0.000 0.000 0.292 69 G HA3 0.540 4.500 3.960 0.000 0.000 0.292 69 G C -1.868 173.098 174.900 0.111 0.000 1.507 69 G CA -0.915 44.321 45.100 0.227 0.000 0.806 69 G HN 0.233 nan 8.290 nan 0.000 0.523 70 I N 0.348 120.903 120.570 -0.025 0.000 2.545 70 I HA 0.479 4.649 4.170 0.000 0.000 0.292 70 I C -0.503 175.547 176.117 -0.111 0.000 1.040 70 I CA -1.269 59.983 61.300 -0.079 0.000 1.068 70 I CB 2.443 40.414 38.000 -0.049 0.000 1.251 70 I HN 0.199 nan 8.210 nan 0.000 0.424 71 V N 6.309 126.150 119.914 -0.122 0.000 2.328 71 V HA 0.349 4.469 4.120 0.000 0.000 0.278 71 V C -0.468 175.592 176.094 -0.056 0.000 1.021 71 V CA -0.537 61.706 62.300 -0.094 0.000 0.838 71 V CB 1.615 33.403 31.823 -0.058 0.000 0.999 71 V HN 0.393 nan 8.190 nan 0.000 0.447 72 L N 5.437 126.612 121.223 -0.080 0.000 2.325 72 L HA 0.647 4.987 4.340 0.000 0.000 0.281 72 L C -0.361 176.420 176.870 -0.150 0.000 1.004 72 L CA 0.033 54.826 54.840 -0.079 0.000 0.823 72 L CB 1.554 43.568 42.059 -0.074 0.000 1.236 72 L HN 0.597 nan 8.230 nan 0.000 0.415 73 N N 6.813 125.447 118.700 -0.110 0.000 2.696 73 N HA 0.438 5.178 4.740 0.000 0.000 0.246 73 N C -2.298 173.134 175.510 -0.129 0.000 1.057 73 N CA -2.069 50.844 53.050 -0.228 0.000 0.867 73 N CB 1.659 40.057 38.487 -0.147 0.000 1.141 73 N HN 0.427 nan 8.380 nan 0.000 0.517 74 P HA 0.151 nan 4.420 nan 0.000 0.249 74 P C 0.813 178.098 177.300 -0.024 0.000 1.241 74 P CA 0.394 63.453 63.100 -0.068 0.000 0.781 74 P CB -0.047 31.602 31.700 -0.086 0.000 1.088 75 G N 1.269 110.093 108.800 0.039 0.000 2.598 75 G HA2 -0.320 3.640 3.960 0.000 0.000 0.269 75 G HA3 -0.320 3.640 3.960 0.000 0.000 0.269 75 G C 1.109 176.061 174.900 0.087 0.000 1.289 75 G CA 0.264 45.425 45.100 0.102 0.000 0.926 75 G HN 0.325 nan 8.290 nan 0.000 0.567 76 A N -0.853 122.044 122.820 0.128 0.000 2.178 76 A HA 0.219 4.539 4.320 0.000 0.000 0.218 76 A C 2.535 180.166 177.584 0.078 0.000 1.157 76 A CA 1.966 54.141 52.037 0.229 0.000 0.689 76 A CB -0.353 18.894 19.000 0.410 0.000 0.787 76 A HN 0.933 nan 8.150 nan 0.000 0.465 77 L N -0.601 120.543 121.223 -0.131 0.000 2.362 77 L HA -0.132 4.208 4.340 0.000 0.000 0.219 77 L C 2.745 179.373 176.870 -0.404 0.000 1.134 77 L CA 1.052 55.614 54.840 -0.463 0.000 0.807 77 L CB -0.430 41.407 42.059 -0.370 0.000 0.927 77 L HN 0.531 nan 8.230 nan 0.000 0.447 78 S N -0.336 115.138 115.700 -0.376 0.000 2.387 78 S HA -0.213 4.257 4.470 0.000 0.000 0.230 78 S C 1.859 176.213 174.600 -0.411 0.000 1.035 78 S CA 1.222 59.178 58.200 -0.407 0.000 1.014 78 S CB -0.266 62.618 63.200 -0.525 0.000 0.836 78 S HN 0.532 nan 8.310 nan 0.000 0.466 79 H N -0.745 118.367 119.070 0.071 0.000 2.547 79 H HA 0.148 4.704 4.556 0.000 0.000 0.266 79 H C 0.973 176.388 175.328 0.146 0.000 0.988 79 H CA 1.176 57.306 56.048 0.136 0.000 1.147 79 H CB -0.219 29.721 29.762 0.296 0.000 1.365 79 H HN 0.919 nan 8.280 nan 0.000 0.589 80 Y N -2.979 117.249 120.300 -0.120 0.000 2.772 80 Y HA 0.324 4.874 4.550 0.000 0.000 0.287 80 Y C 0.447 176.176 175.900 -0.286 0.000 0.985 80 Y CA -0.392 57.585 58.100 -0.205 0.000 1.207 80 Y CB 0.128 38.545 38.460 -0.072 0.000 1.425 80 Y HN -0.058 nan 8.280 nan 0.000 0.587 81 S N 1.525 116.929 115.700 -0.493 0.000 3.036 81 S HA 0.226 4.696 4.470 0.000 0.000 0.301 81 S C 0.211 174.683 174.600 -0.215 0.000 1.205 81 S CA -0.476 57.504 58.200 -0.366 0.000 0.999 81 S CB -0.653 62.316 63.200 -0.384 0.000 1.337 81 S HN 0.466 nan 8.310 nan 0.000 0.515 82 Y N 2.620 122.917 120.300 -0.004 0.000 2.497 82 Y HA -0.049 4.501 4.550 0.000 0.000 0.292 82 Y C 2.391 178.295 175.900 0.006 0.000 1.137 82 Y CA 0.702 58.810 58.100 0.013 0.000 1.285 82 Y CB -0.123 38.358 38.460 0.036 0.000 0.991 82 Y HN 0.796 nan 8.280 nan 0.000 0.556 83 A N 0.169 123.056 122.820 0.111 0.000 1.929 83 A HA -0.117 4.203 4.320 0.000 0.000 0.216 83 A C 2.108 179.714 177.584 0.037 0.000 1.176 83 A CA 1.339 53.420 52.037 0.072 0.000 0.628 83 A CB -0.709 18.316 19.000 0.042 0.000 0.816 83 A HN 0.489 nan 8.150 nan 0.000 0.444 84 I N -1.127 119.436 120.570 -0.012 0.000 2.406 84 I HA -0.172 3.998 4.170 0.000 0.000 0.249 84 I C 2.634 178.755 176.117 0.007 0.000 1.122 84 I CA 0.981 62.264 61.300 -0.029 0.000 1.431 84 I CB -0.268 37.688 38.000 -0.074 0.000 1.087 84 I HN 0.369 nan 8.210 nan 0.000 0.424 85 R N 1.288 121.801 120.500 0.023 0.000 2.115 85 R HA -0.260 4.080 4.340 0.000 0.000 0.239 85 R C 1.768 178.115 176.300 0.079 0.000 1.133 85 R CA 2.574 58.711 56.100 0.061 0.000 0.935 85 R CB -0.439 29.934 30.300 0.121 0.000 0.853 85 R HN 0.255 nan 8.270 nan 0.000 0.433 86 D N 0.099 120.557 120.400 0.097 0.000 2.149 86 D HA -0.128 4.512 4.640 0.000 0.000 0.198 86 D C 1.746 178.112 176.300 0.109 0.000 0.990 86 D CA 1.496 55.552 54.000 0.095 0.000 0.839 86 D CB -0.300 40.556 40.800 0.095 0.000 0.948 86 D HN 0.443 nan 8.370 nan 0.000 0.460 87 A N 0.386 123.279 122.820 0.121 0.000 1.883 87 A HA -0.172 4.148 4.320 0.000 0.000 0.217 87 A C 2.507 180.169 177.584 0.130 0.000 1.186 87 A CA 1.537 53.675 52.037 0.169 0.000 0.624 87 A CB -0.833 18.190 19.000 0.038 0.000 0.822 87 A HN 0.160 nan 8.150 nan 0.000 0.444 88 V N -0.201 119.758 119.914 0.075 0.000 2.343 88 V HA -0.216 3.904 4.120 0.000 0.000 0.247 88 V C 2.728 178.859 176.094 0.062 0.000 1.051 88 V CA 2.303 64.639 62.300 0.059 0.000 1.036 88 V CB -0.845 30.999 31.823 0.035 0.000 0.654 88 V HN 0.544 nan 8.190 nan 0.000 0.451 89 S N 0.615 116.352 115.700 0.062 0.000 2.402 89 S HA -0.146 4.324 4.470 0.000 0.000 0.229 89 S C 2.069 176.697 174.600 0.047 0.000 1.021 89 S CA 1.521 59.752 58.200 0.052 0.000 0.974 89 S CB -0.295 62.936 63.200 0.051 0.000 0.800 89 S HN 0.815 nan 8.310 nan 0.000 0.484 90 S N 1.129 116.865 115.700 0.059 0.000 2.603 90 S HA 0.162 4.632 4.470 0.000 0.000 0.220 90 S C 0.576 175.193 174.600 0.029 0.000 0.967 90 S CA -0.460 57.759 58.200 0.032 0.000 0.920 90 S CB -0.802 62.407 63.200 0.016 0.000 0.773 90 S HN 0.602 nan 8.310 nan 0.000 0.529 91 I N -1.370 119.231 120.570 0.053 0.000 2.863 91 I HA 0.635 4.805 4.170 0.000 0.000 0.311 91 I C 0.974 177.116 176.117 0.042 0.000 1.026 91 I CA -0.712 60.617 61.300 0.049 0.000 1.077 91 I CB 1.900 39.944 38.000 0.073 0.000 1.262 91 I HN 0.056 nan 8.210 nan 0.000 0.461 92 S N 3.194 118.917 115.700 0.039 0.000 2.524 92 S HA 0.324 4.794 4.470 0.000 0.000 0.216 92 S C 0.610 175.239 174.600 0.048 0.000 0.987 92 S CA -0.441 57.782 58.200 0.037 0.000 0.909 92 S CB -0.452 62.766 63.200 0.029 0.000 0.781 92 S HN 0.553 nan 8.310 nan 0.000 0.521 93 L N 2.880 124.137 121.223 0.058 0.000 2.439 93 L HA 0.381 4.721 4.340 0.000 0.000 0.269 93 L C -2.193 174.715 176.870 0.063 0.000 1.179 93 L CA -2.062 52.820 54.840 0.070 0.000 0.828 93 L CB -0.094 42.018 42.059 0.088 0.000 1.106 93 L HN 0.082 nan 8.230 nan 0.000 0.467 94 P HA 0.164 nan 4.420 nan 0.000 0.276 94 P C -0.940 176.388 177.300 0.046 0.000 1.235 94 P CA -0.124 63.017 63.100 0.069 0.000 0.772 94 P CB 1.239 32.990 31.700 0.084 0.000 0.871 95 V N 4.164 124.098 119.914 0.032 0.000 2.540 95 V HA 0.341 4.461 4.120 0.000 0.000 0.302 95 V C 0.099 176.178 176.094 -0.025 0.000 1.035 95 V CA -0.771 61.527 62.300 -0.003 0.000 0.873 95 V CB 2.384 34.205 31.823 -0.003 0.000 0.992 95 V HN 0.259 nan 8.190 nan 0.000 0.428 96 V N 3.414 123.293 119.914 -0.059 0.000 2.448 96 V HA 0.426 4.546 4.120 0.000 0.000 0.295 96 V C -0.020 176.007 176.094 -0.112 0.000 1.025 96 V CA -0.626 61.615 62.300 -0.098 0.000 0.859 96 V CB 1.701 33.454 31.823 -0.117 0.000 0.988 96 V HN 0.971 nan 8.190 nan 0.000 0.431 97 E N 3.495 123.630 120.200 -0.109 0.000 2.259 97 E HA 0.590 4.940 4.350 0.000 0.000 0.281 97 E C -1.461 175.029 176.600 -0.184 0.000 1.027 97 E CA -0.320 56.002 56.400 -0.131 0.000 0.838 97 E CB 1.656 31.323 29.700 -0.055 0.000 1.066 97 E HN 0.492 nan 8.360 nan 0.000 0.401 98 V N 5.321 125.031 119.914 -0.339 0.000 2.709 98 V HA 0.344 4.464 4.120 0.000 0.000 0.308 98 V C -0.823 174.863 176.094 -0.679 0.000 1.062 98 V CA -0.771 61.283 62.300 -0.410 0.000 0.901 98 V CB 1.920 33.454 31.823 -0.482 0.000 1.003 98 V HN 0.720 nan 8.190 nan 0.000 0.425 99 H N 4.388 123.344 119.070 -0.189 0.000 2.679 99 H HA 0.420 4.976 4.556 0.000 0.000 0.360 99 H C -0.011 175.239 175.328 -0.130 0.000 1.105 99 H CA -0.554 55.408 56.048 -0.144 0.000 1.196 99 H CB 2.650 32.348 29.762 -0.107 0.000 1.636 99 H HN 0.404 nan 8.280 nan 0.000 0.531 100 L N 1.624 122.858 121.223 0.019 0.000 2.007 100 L HA -0.085 4.255 4.340 0.000 0.000 0.205 100 L C 1.404 178.295 176.870 0.035 0.000 1.073 100 L CA 1.123 55.979 54.840 0.026 0.000 0.744 100 L CB -0.330 41.788 42.059 0.099 0.000 0.898 100 L HN 0.536 nan 8.230 nan 0.000 0.435 101 S N -0.410 115.324 115.700 0.056 0.000 2.608 101 S HA 0.083 4.553 4.470 0.000 0.000 0.261 101 S C 0.305 174.848 174.600 -0.095 0.000 1.314 101 S CA -0.672 57.500 58.200 -0.048 0.000 0.992 101 S CB 0.383 63.497 63.200 -0.144 0.000 0.935 101 S HN 0.242 nan 8.310 nan 0.000 0.564 102 N N 0.984 119.605 118.700 -0.132 0.000 2.482 102 N HA 0.179 4.919 4.740 0.000 0.000 0.242 102 N C 0.816 176.174 175.510 -0.253 0.000 1.100 102 N CA -0.380 52.575 53.050 -0.158 0.000 0.946 102 N CB -0.453 37.982 38.487 -0.086 0.000 1.227 102 N HN 0.696 nan 8.380 nan 0.000 0.508 103 L N 2.990 123.957 121.223 -0.426 0.000 2.083 103 L HA -0.200 4.140 4.340 0.000 0.000 0.209 103 L C 1.290 177.858 176.870 -0.502 0.000 1.083 103 L CA 1.237 55.780 54.840 -0.496 0.000 0.752 103 L CB -0.583 41.095 42.059 -0.635 0.000 0.899 103 L HN 0.565 nan 8.230 nan 0.000 0.433 104 Y N 0.020 120.116 120.300 -0.339 0.000 2.403 104 Y HA -0.145 4.405 4.550 0.000 0.000 0.291 104 Y C 2.436 178.070 175.900 -0.443 0.000 1.143 104 Y CA 0.349 58.070 58.100 -0.632 0.000 1.257 104 Y CB -0.348 37.863 38.460 -0.416 0.000 0.984 104 Y HN 0.174 nan 8.280 nan 0.000 0.550 105 A N -0.215 122.529 122.820 -0.128 0.000 2.308 105 A HA 0.192 4.512 4.320 0.000 0.000 0.217 105 A C 1.128 178.693 177.584 -0.032 0.000 1.216 105 A CA -0.194 51.806 52.037 -0.061 0.000 0.864 105 A CB -0.021 18.937 19.000 -0.069 0.000 0.902 105 A HN 0.243 nan 8.150 nan 0.000 0.499 106 R N -0.165 120.320 120.500 -0.026 0.000 2.917 106 R HA 0.449 4.789 4.340 0.000 0.000 0.220 106 R C -0.636 175.664 176.300 -0.000 0.000 1.485 106 R CA -0.981 55.088 56.100 -0.051 0.000 1.037 106 R CB 0.063 30.269 30.300 -0.156 0.000 1.929 106 R HN 0.209 nan 8.270 nan 0.000 0.526 107 E N 1.614 121.709 120.200 -0.175 0.000 2.534 107 E HA -0.169 4.181 4.350 0.000 0.000 0.264 107 E C 0.597 176.858 176.600 -0.565 0.000 0.981 107 E CA 0.425 56.653 56.400 -0.286 0.000 0.948 107 E CB 0.323 29.832 29.700 -0.318 0.000 0.934 107 E HN 0.512 nan 8.360 nan 0.000 0.459 108 E N 2.353 122.185 120.200 -0.614 0.000 2.085 108 E HA -0.262 4.088 4.350 0.000 0.000 0.194 108 E C 1.581 177.807 176.600 -0.623 0.000 0.994 108 E CA 1.416 57.238 56.400 -0.964 0.000 0.801 108 E CB -0.155 29.300 29.700 -0.409 0.000 0.743 108 E HN 0.707 nan 8.360 nan 0.000 0.453 109 F N 0.601 120.340 119.950 -0.352 0.000 2.250 109 F HA -0.108 4.419 4.527 0.000 0.000 0.301 109 F C 1.786 177.329 175.800 -0.429 0.000 1.077 109 F CA 0.974 58.809 58.000 -0.274 0.000 1.348 109 F CB -0.387 38.497 39.000 -0.194 0.000 1.040 109 F HN -0.140 nan 8.300 nan 0.000 0.509 110 R N -0.104 119.744 120.500 -1.087 0.000 2.307 110 R HA 0.020 4.360 4.340 0.000 0.000 0.199 110 R C 1.295 177.359 176.300 -0.394 0.000 1.000 110 R CA 0.838 56.250 56.100 -1.147 0.000 1.023 110 R CB -0.805 28.975 30.300 -0.866 0.000 0.908 110 R HN 0.593 nan 8.270 nan 0.000 0.473 111 H N 0.230 119.119 119.070 -0.303 0.000 2.556 111 H HA 0.017 4.573 4.556 0.000 0.000 0.268 111 H C 0.666 176.053 175.328 0.100 0.000 0.996 111 H CA -0.066 55.975 56.048 -0.012 0.000 1.157 111 H CB 0.355 30.147 29.762 0.050 0.000 1.355 111 H HN 0.102 nan 8.280 nan 0.000 0.597 112 Q N 1.371 121.284 119.800 0.188 0.000 2.372 112 Q HA 0.287 4.627 4.340 0.000 0.000 0.273 112 Q C -1.312 174.845 176.000 0.263 0.000 1.078 112 Q CA -0.776 55.152 55.803 0.208 0.000 0.806 112 Q CB 2.551 31.387 28.738 0.164 0.000 1.332 112 Q HN 0.024 nan 8.270 nan 0.000 0.435 113 S N 1.810 117.614 115.700 0.173 0.000 2.437 113 S HA 0.381 4.851 4.470 0.000 0.000 0.305 113 S C 0.724 175.358 174.600 0.057 0.000 1.109 113 S CA -0.194 58.065 58.200 0.099 0.000 1.099 113 S CB 0.880 64.119 63.200 0.066 0.000 1.004 113 S HN 0.632 nan 8.310 nan 0.000 0.475 114 V N 4.239 124.144 119.914 -0.015 0.000 3.541 114 V HA 0.299 4.419 4.120 0.000 0.000 0.267 114 V C 1.260 177.355 176.094 0.002 0.000 1.213 114 V CA 0.725 63.001 62.300 -0.039 0.000 1.149 114 V CB -0.856 30.757 31.823 -0.350 0.000 0.822 114 V HN 0.861 nan 8.190 nan 0.000 0.462 115 I N 0.964 121.525 120.570 -0.015 0.000 2.867 115 I HA 0.175 4.345 4.170 0.000 0.000 0.265 115 I C 2.797 178.927 176.117 0.022 0.000 1.162 115 I CA 1.017 62.318 61.300 0.002 0.000 1.471 115 I CB -0.378 37.606 38.000 -0.027 0.000 1.123 115 I HN 0.289 nan 8.210 nan 0.000 0.440 116 A N 1.785 124.623 122.820 0.030 0.000 1.972 116 A HA -0.083 4.237 4.320 0.000 0.000 0.219 116 A C -0.092 177.510 177.584 0.030 0.000 1.169 116 A CA 1.481 53.535 52.037 0.029 0.000 0.635 116 A CB -1.780 17.245 19.000 0.043 0.000 0.810 116 A HN 0.257 nan 8.150 nan 0.000 0.446 117 P HA -0.097 nan 4.420 nan 0.000 0.221 117 P C 1.210 178.533 177.300 0.037 0.000 1.145 117 P CA 1.748 64.874 63.100 0.044 0.000 0.795 117 P CB -0.084 31.654 31.700 0.063 0.000 0.775 118 V N -6.003 113.934 119.914 0.038 0.000 3.528 118 V HA 0.550 4.670 4.120 0.000 0.000 0.294 118 V C 0.802 176.911 176.094 0.026 0.000 1.404 118 V CA -0.042 62.280 62.300 0.036 0.000 1.065 118 V CB -0.661 31.189 31.823 0.045 0.000 0.904 118 V HN -0.072 nan 8.190 nan 0.000 0.435 119 A N 0.706 123.536 122.820 0.016 0.000 2.257 119 A HA 0.585 4.905 4.320 0.000 0.000 0.289 119 A C 1.294 178.875 177.584 -0.005 0.000 1.095 119 A CA -0.425 51.614 52.037 0.003 0.000 0.836 119 A CB 0.642 19.634 19.000 -0.014 0.000 1.111 119 A HN 0.126 nan 8.150 nan 0.000 0.497 120 K N -0.234 120.160 120.400 -0.011 0.000 2.148 120 K HA 0.070 4.390 4.320 0.000 0.000 0.204 120 K C 0.924 177.459 176.600 -0.109 0.000 1.050 120 K CA 1.375 57.648 56.287 -0.024 0.000 0.942 120 K CB -0.238 32.275 32.500 0.021 0.000 0.724 120 K HN 0.968 nan 8.250 nan 0.000 0.446 121 G N -0.321 108.401 108.800 -0.131 0.000 2.320 121 G HA2 0.227 4.187 3.960 0.000 0.000 0.296 121 G HA3 0.227 4.187 3.960 0.000 0.000 0.296 121 G C -1.937 172.888 174.900 -0.125 0.000 1.306 121 G CA -0.695 44.313 45.100 -0.153 0.000 0.836 121 G HN 0.030 nan 8.290 nan 0.000 0.517 122 Q N -0.749 118.991 119.800 -0.101 0.000 2.340 122 Q HA 0.671 5.011 4.340 0.000 0.000 0.276 122 Q C -1.610 174.361 176.000 -0.049 0.000 1.048 122 Q CA -0.796 54.974 55.803 -0.055 0.000 0.832 122 Q CB 2.251 31.000 28.738 0.019 0.000 1.373 122 Q HN 0.563 nan 8.270 nan 0.000 0.409 123 I N 3.235 123.773 120.570 -0.053 0.000 2.389 123 I HA 0.515 4.685 4.170 0.000 0.000 0.288 123 I C -0.878 175.232 176.117 -0.011 0.000 0.999 123 I CA -0.968 60.307 61.300 -0.042 0.000 1.129 123 I CB 1.872 39.824 38.000 -0.080 0.000 1.288 123 I HN 0.305 nan 8.210 nan 0.000 0.444 124 V N 4.502 124.431 119.914 0.026 0.000 2.709 124 V HA 0.663 4.783 4.120 0.000 0.000 0.308 124 V C 0.753 176.847 176.094 -0.000 0.000 1.062 124 V CA -0.027 62.282 62.300 0.016 0.000 0.901 124 V CB 1.597 33.408 31.823 -0.020 0.000 1.003 124 V HN 1.035 nan 8.190 nan 0.000 0.425 125 G N 3.651 112.436 108.800 -0.025 0.000 2.176 125 G HA2 -0.212 3.748 3.960 0.000 0.000 0.253 125 G HA3 -0.212 3.748 3.960 0.000 0.000 0.253 125 G C 0.369 175.263 174.900 -0.010 0.000 0.979 125 G CA 0.385 45.470 45.100 -0.025 0.000 0.641 125 G HN 0.672 nan 8.290 nan 0.000 0.530 126 L N 0.917 122.135 121.223 -0.009 0.000 2.728 126 L HA 0.467 4.807 4.340 0.000 0.000 0.235 126 L C 1.815 178.693 176.870 0.012 0.000 1.197 126 L CA 0.216 55.057 54.840 0.001 0.000 0.992 126 L CB -0.625 41.436 42.059 0.003 0.000 1.263 126 L HN 0.921 nan 8.230 nan 0.000 0.484 127 G N 0.803 109.612 108.800 0.015 0.000 2.601 127 G HA2 -0.356 3.604 3.960 0.000 0.000 0.252 127 G HA3 -0.356 3.604 3.960 0.000 0.000 0.252 127 G C 0.805 175.737 174.900 0.054 0.000 1.294 127 G CA 0.059 45.184 45.100 0.043 0.000 0.912 127 G HN 0.281 nan 8.290 nan 0.000 0.574 128 A N -1.022 121.867 122.820 0.115 0.000 2.067 128 A HA 0.160 4.480 4.320 0.000 0.000 0.219 128 A C 2.089 179.798 177.584 0.209 0.000 1.158 128 A CA 2.388 54.552 52.037 0.211 0.000 0.661 128 A CB -0.421 18.701 19.000 0.202 0.000 0.801 128 A HN 1.216 nan 8.150 nan 0.000 0.452 129 E N 0.359 120.638 120.200 0.132 0.000 2.160 129 E HA -0.093 4.257 4.350 0.000 0.000 0.195 129 E C 1.901 178.564 176.600 0.104 0.000 0.991 129 E CA 1.400 57.877 56.400 0.128 0.000 0.810 129 E CB -0.738 29.017 29.700 0.092 0.000 0.742 129 E HN 0.428 nan 8.360 nan 0.000 0.466 130 G N -0.704 108.112 108.800 0.026 0.000 2.469 130 G HA2 -0.303 3.657 3.960 0.000 0.000 0.220 130 G HA3 -0.303 3.657 3.960 0.000 0.000 0.220 130 G C 1.171 176.023 174.900 -0.080 0.000 1.136 130 G CA 1.154 46.218 45.100 -0.060 0.000 0.759 130 G HN 0.383 nan 8.290 nan 0.000 0.562 131 Y N 0.719 121.013 120.300 -0.009 0.000 2.181 131 Y HA -0.069 4.481 4.550 0.000 0.000 0.288 131 Y C 2.953 178.821 175.900 -0.054 0.000 1.146 131 Y CA 1.643 59.720 58.100 -0.038 0.000 1.164 131 Y CB -0.037 38.413 38.460 -0.017 0.000 0.982 131 Y HN 0.098 nan 8.280 nan 0.000 0.515 132 K N 0.054 120.557 120.400 0.172 0.000 2.057 132 K HA -0.129 4.191 4.320 0.000 0.000 0.206 132 K C 1.929 178.608 176.600 0.132 0.000 1.050 132 K CA 1.196 57.562 56.287 0.132 0.000 0.935 132 K CB -0.330 32.382 32.500 0.353 0.000 0.715 132 K HN 0.315 nan 8.250 nan 0.000 0.439 133 L N 0.424 121.718 121.223 0.118 0.000 2.083 133 L HA -0.179 4.161 4.340 0.000 0.000 0.209 133 L C 2.576 179.483 176.870 0.063 0.000 1.083 133 L CA 1.047 55.944 54.840 0.095 0.000 0.752 133 L CB -0.643 41.452 42.059 0.061 0.000 0.899 133 L HN 0.202 nan 8.230 nan 0.000 0.433 134 A N -0.183 122.643 122.820 0.011 0.000 1.877 134 A HA -0.135 4.185 4.320 0.000 0.000 0.216 134 A C 2.342 179.894 177.584 -0.053 0.000 1.186 134 A CA 1.632 53.657 52.037 -0.020 0.000 0.620 134 A CB -0.776 18.177 19.000 -0.078 0.000 0.822 134 A HN 0.178 nan 8.150 nan 0.000 0.443 135 V N 0.145 119.990 119.914 -0.114 0.000 2.407 135 V HA -0.274 3.846 4.120 0.000 0.000 0.248 135 V C 2.645 178.674 176.094 -0.108 0.000 1.055 135 V CA 2.216 64.379 62.300 -0.229 0.000 1.049 135 V CB -0.836 30.825 31.823 -0.270 0.000 0.662 135 V HN 0.525 nan 8.190 nan 0.000 0.455 136 R N -1.061 119.460 120.500 0.036 0.000 2.083 136 R HA -0.219 4.121 4.340 0.000 0.000 0.237 136 R C 2.341 178.667 176.300 0.043 0.000 1.137 136 R CA 2.166 58.328 56.100 0.103 0.000 0.951 136 R CB -0.631 29.768 30.300 0.165 0.000 0.851 136 R HN 0.636 nan 8.270 nan 0.000 0.434 137 Y N 1.450 121.725 120.300 -0.041 0.000 2.128 137 Y HA -0.248 4.302 4.550 0.000 0.000 0.284 137 Y C 1.970 177.821 175.900 -0.081 0.000 1.154 137 Y CA 1.368 59.438 58.100 -0.051 0.000 1.149 137 Y CB -0.362 38.058 38.460 -0.066 0.000 0.976 137 Y HN -0.084 nan 8.280 nan 0.000 0.505 138 L N 0.183 121.228 121.223 -0.297 0.000 2.042 138 L HA -0.248 4.092 4.340 0.000 0.000 0.210 138 L C 2.456 179.171 176.870 -0.259 0.000 1.076 138 L CA 1.639 56.217 54.840 -0.438 0.000 0.749 138 L CB -1.337 40.300 42.059 -0.704 0.000 0.893 138 L HN 0.380 nan 8.230 nan 0.000 0.432 139 L N -1.071 120.091 121.223 -0.101 0.000 1.994 139 L HA -0.235 4.105 4.340 0.000 0.000 0.208 139 L C 2.397 179.251 176.870 -0.027 0.000 1.071 139 L CA 1.589 56.472 54.840 0.072 0.000 0.745 139 L CB -0.696 41.444 42.059 0.135 0.000 0.892 139 L HN 0.321 nan 8.230 nan 0.000 0.431 140 S N -1.366 114.270 115.700 -0.107 0.000 2.493 140 S HA -0.103 4.367 4.470 0.000 0.000 0.243 140 S C 0.996 175.486 174.600 -0.184 0.000 0.991 140 S CA 0.647 58.773 58.200 -0.123 0.000 0.957 140 S CB -0.377 62.758 63.200 -0.108 0.000 0.756 140 S HN 0.372 nan 8.310 nan 0.000 0.521 141 Q N 0.000 119.639 119.800 -0.268 0.000 2.315 141 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 141 Q CA 0.000 55.676 55.803 -0.212 0.000 1.022 141 Q CB 0.000 28.570 28.738 -0.280 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481