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 2ob5_1_A DATA FIRST_RESID -3 DATA SEQUENCE YFQGXLKNID PALNADVLHA LRAXGHGDTL VISDTNFPSD SVARQTTVGK DATA SEQUENCE VLHIDNVSAA RAXKAILSVL PLDTPLQPSV GRXEVXGAPD QLEPVQVEVQ DATA SEQUENCE QEIDAAEGKS APXYGIERFA FYEKAKQAYC VITTGETRFY GCFLLTKGVI DATA SEQUENCE P 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 -3 Y HA 0.000 nan 4.550 nan 0.000 0.201 -3 Y C 0.000 175.723 175.900 -0.295 0.000 1.272 -3 Y CA 0.000 57.929 58.100 -0.284 0.000 1.940 -3 Y CB 0.000 38.397 38.460 -0.104 0.000 1.050 -2 F N 0.352 120.372 119.950 0.117 0.000 2.765 -2 F HA 0.076 4.624 4.527 0.035 0.000 0.302 -2 F C 1.271 177.124 175.800 0.089 0.000 1.111 -2 F CA -0.227 57.819 58.000 0.077 0.000 1.359 -2 F CB 0.206 39.224 39.000 0.031 0.000 1.097 -2 F HN 0.415 nan 8.300 nan 0.000 0.577 -1 Q N 0.985 120.940 119.800 0.258 0.000 2.286 -1 Q HA 0.367 4.727 4.340 0.035 0.000 0.290 -1 Q C 0.689 176.771 176.000 0.136 0.000 1.049 -1 Q CA 0.582 56.496 55.803 0.184 0.000 0.923 -1 Q CB 0.328 29.162 28.738 0.160 0.000 1.183 -1 Q HN 0.358 nan 8.270 nan 0.000 0.383 3 K N 1.177 121.586 120.400 0.015 0.000 2.416 3 K HA 0.185 4.526 4.320 0.035 0.000 0.283 3 K C 0.066 176.670 176.600 0.007 0.000 1.037 3 K CA 0.242 56.533 56.287 0.007 0.000 0.995 3 K CB -0.036 32.466 32.500 0.003 0.000 0.938 3 K HN 0.624 nan 8.250 nan 0.000 0.475 4 N N 1.062 119.765 118.700 0.005 0.000 2.741 4 N HA -0.216 4.545 4.740 0.035 0.000 0.250 4 N C -1.064 174.451 175.510 0.010 0.000 1.115 4 N CA 0.435 53.487 53.050 0.004 0.000 0.724 4 N CB -1.127 37.360 38.487 -0.000 0.000 1.090 4 N HN 0.466 nan 8.380 nan 0.000 0.558 5 I N 0.059 120.640 120.570 0.018 0.000 2.436 5 I HA 0.150 4.341 4.170 0.035 0.000 0.289 5 I C 0.055 176.195 176.117 0.039 0.000 1.010 5 I CA -0.869 60.445 61.300 0.023 0.000 1.098 5 I CB 1.416 39.429 38.000 0.022 0.000 1.266 5 I HN -0.004 nan 8.210 nan 0.000 0.434 6 D N 9.263 129.686 120.400 0.038 0.000 2.581 6 D HA -0.032 4.629 4.640 0.035 0.000 0.238 6 D C -1.367 174.979 176.300 0.076 0.000 1.145 6 D CA -0.932 53.102 54.000 0.056 0.000 0.866 6 D CB 1.293 42.118 40.800 0.042 0.000 1.151 6 D HN 0.298 nan 8.370 nan 0.000 0.500 7 P HA -0.073 nan 4.420 nan 0.000 0.226 7 P C 0.896 178.255 177.300 0.099 0.000 1.153 7 P CA 0.546 63.734 63.100 0.147 0.000 0.777 7 P CB 0.128 32.008 31.700 0.299 0.000 0.794 8 A N 0.039 122.905 122.820 0.076 0.000 2.125 8 A HA -0.047 4.294 4.320 0.035 0.000 0.219 8 A C 1.431 179.040 177.584 0.041 0.000 1.156 8 A CA 0.521 52.586 52.037 0.048 0.000 0.671 8 A CB -1.164 17.860 19.000 0.040 0.000 0.794 8 A HN 0.193 nan 8.150 nan 0.000 0.459 9 L N 2.316 123.562 121.223 0.039 0.000 2.363 9 L HA 0.143 4.504 4.340 0.035 0.000 0.286 9 L C 0.104 176.987 176.870 0.021 0.000 1.106 9 L CA -0.791 54.063 54.840 0.024 0.000 0.859 9 L CB -0.248 41.824 42.059 0.023 0.000 1.223 9 L HN 0.483 nan 8.230 nan 0.000 0.446 10 N N 2.310 121.009 118.700 -0.000 0.000 2.317 10 N HA 0.214 4.975 4.740 0.035 0.000 0.245 10 N C 1.035 176.543 175.510 -0.003 0.000 1.294 10 N CA 0.069 53.116 53.050 -0.005 0.000 0.924 10 N CB 0.675 39.140 38.487 -0.036 0.000 1.186 10 N HN 0.411 nan 8.380 nan 0.000 0.495 11 A N -0.241 122.582 122.820 0.005 0.000 1.883 11 A HA -0.210 4.130 4.320 0.035 0.000 0.217 11 A C 1.509 179.115 177.584 0.037 0.000 1.186 11 A CA 1.815 53.868 52.037 0.027 0.000 0.624 11 A CB -0.899 18.115 19.000 0.024 0.000 0.822 11 A HN 0.773 nan 8.150 nan 0.000 0.444 12 D N -0.414 119.979 120.400 -0.011 0.000 2.144 12 D HA -0.088 4.573 4.640 0.035 0.000 0.199 12 D C 2.052 178.371 176.300 0.031 0.000 0.984 12 D CA 1.356 55.347 54.000 -0.014 0.000 0.834 12 D CB -0.410 40.345 40.800 -0.076 0.000 0.955 12 D HN 0.230 nan 8.370 nan 0.000 0.465 13 V N 0.894 120.801 119.914 -0.011 0.000 2.358 13 V HA -0.180 3.961 4.120 0.035 0.000 0.246 13 V C 2.429 178.551 176.094 0.046 0.000 1.047 13 V CA 0.848 63.156 62.300 0.012 0.000 1.035 13 V CB -0.337 31.471 31.823 -0.024 0.000 0.658 13 V HN 0.126 nan 8.190 nan 0.000 0.452 14 L N -0.254 120.995 121.223 0.043 0.000 2.042 14 L HA -0.210 4.151 4.340 0.035 0.000 0.210 14 L C 2.501 179.401 176.870 0.051 0.000 1.076 14 L CA 2.112 56.974 54.840 0.037 0.000 0.749 14 L CB -1.070 41.008 42.059 0.033 0.000 0.893 14 L HN 0.455 nan 8.230 nan 0.000 0.432 15 H N -0.448 118.626 119.070 0.007 0.000 2.290 15 H HA -0.183 4.394 4.556 0.034 0.000 0.298 15 H C 1.952 177.299 175.328 0.032 0.000 1.087 15 H CA 1.922 57.983 56.048 0.021 0.000 1.291 15 H CB 0.088 29.870 29.762 0.033 0.000 1.369 15 H HN 0.420 nan 8.280 nan 0.000 0.492 16 A N 1.384 124.360 122.820 0.259 0.000 1.883 16 A HA -0.132 4.209 4.320 0.035 0.000 0.217 16 A C 2.987 180.542 177.584 -0.047 0.000 1.186 16 A CA 1.576 53.752 52.037 0.232 0.000 0.624 16 A CB -0.988 18.183 19.000 0.284 0.000 0.822 16 A HN 0.440 nan 8.150 nan 0.000 0.444 17 L N -1.340 119.866 121.223 -0.028 0.000 2.042 17 L HA -0.196 4.164 4.340 0.035 0.000 0.210 17 L C 2.776 179.570 176.870 -0.127 0.000 1.076 17 L CA 1.835 56.627 54.840 -0.079 0.000 0.749 17 L CB -0.495 41.543 42.059 -0.036 0.000 0.893 17 L HN 0.380 nan 8.230 nan 0.000 0.432 18 R N 0.873 121.298 120.500 -0.125 0.000 2.090 18 R HA 0.058 4.419 4.340 0.035 0.000 0.228 18 R C 1.048 177.234 176.300 -0.191 0.000 1.110 18 R CA 0.980 56.993 56.100 -0.146 0.000 0.973 18 R CB -0.338 29.873 30.300 -0.147 0.000 0.869 18 R HN 0.315 nan 8.270 nan 0.000 0.440 22 H N -0.163 118.881 119.070 -0.044 0.000 3.004 22 H HA 0.427 5.004 4.556 0.036 0.000 0.316 22 H C 1.503 176.819 175.328 -0.020 0.000 1.014 22 H CA 1.474 57.504 56.048 -0.031 0.000 1.454 22 H CB 0.545 30.293 29.762 -0.023 0.000 1.472 22 H HN 1.992 nan 8.280 nan 0.000 0.571 23 G N 4.101 112.915 108.800 0.024 0.000 2.217 23 G HA2 -0.265 3.715 3.960 0.035 0.000 0.246 23 G HA3 -0.265 3.715 3.960 0.035 0.000 0.246 23 G C 0.373 175.258 174.900 -0.026 0.000 0.990 23 G CA 0.193 45.235 45.100 -0.096 0.000 0.627 23 G HN 0.753 nan 8.290 nan 0.000 0.522 24 D N 1.513 121.914 120.400 0.000 0.000 2.357 24 D HA 0.542 5.203 4.640 0.035 0.000 0.242 24 D C 1.110 177.427 176.300 0.028 0.000 1.153 24 D CA 1.173 55.185 54.000 0.020 0.000 0.918 24 D CB 0.998 41.800 40.800 0.003 0.000 1.181 24 D HN 0.494 nan 8.370 nan 0.000 0.435 25 T N -0.848 113.738 114.554 0.053 0.000 2.932 25 T HA 0.703 5.073 4.350 0.035 0.000 0.289 25 T C -0.256 174.484 174.700 0.067 0.000 1.039 25 T CA -0.925 61.200 62.100 0.043 0.000 1.024 25 T CB 1.345 70.222 68.868 0.017 0.000 1.090 25 T HN 0.318 nan 8.240 nan 0.000 0.496 26 L N -0.738 120.512 121.223 0.044 0.000 2.376 26 L HA 0.937 5.298 4.340 0.035 0.000 0.258 26 L C -1.289 175.588 176.870 0.010 0.000 1.013 26 L CA -1.275 53.597 54.840 0.054 0.000 0.822 26 L CB 1.641 43.743 42.059 0.072 0.000 1.388 26 L HN 0.509 nan 8.230 nan 0.000 0.413 27 V N 2.661 122.573 119.914 -0.002 0.000 2.398 27 V HA 0.492 4.633 4.120 0.035 0.000 0.286 27 V C 0.132 176.232 176.094 0.010 0.000 1.026 27 V CA -0.315 61.963 62.300 -0.036 0.000 0.868 27 V CB 1.459 33.203 31.823 -0.133 0.000 0.982 27 V HN 0.656 nan 8.190 nan 0.000 0.443 28 I N 3.763 124.371 120.570 0.063 0.000 2.325 28 I HA 0.339 4.530 4.170 0.035 0.000 0.291 28 I C 0.452 176.576 176.117 0.013 0.000 1.019 28 I CA 0.402 61.753 61.300 0.085 0.000 1.302 28 I CB 1.451 39.557 38.000 0.177 0.000 1.401 28 I HN 0.606 nan 8.210 nan 0.000 0.485 29 S N 4.477 120.156 115.700 -0.035 0.000 2.537 29 S HA 0.382 4.873 4.470 0.035 0.000 0.301 29 S C -0.532 174.064 174.600 -0.007 0.000 1.092 29 S CA -0.891 57.227 58.200 -0.137 0.000 1.048 29 S CB 1.123 64.265 63.200 -0.097 0.000 1.053 29 S HN 0.690 nan 8.310 nan 0.000 0.501 30 D N 0.883 121.268 120.400 -0.024 0.000 2.440 30 D HA 0.167 4.828 4.640 0.035 0.000 0.269 30 D C 1.422 177.771 176.300 0.082 0.000 1.249 30 D CA 0.017 54.044 54.000 0.045 0.000 1.055 30 D CB -0.536 40.285 40.800 0.034 0.000 1.104 30 D HN 0.485 nan 8.370 nan 0.000 0.561 31 T N -3.538 111.065 114.554 0.081 0.000 3.088 31 T HA -0.015 4.356 4.350 0.035 0.000 0.259 31 T C 0.970 175.719 174.700 0.081 0.000 1.122 31 T CA 0.238 62.386 62.100 0.080 0.000 1.095 31 T CB -0.379 68.529 68.868 0.066 0.000 0.930 31 T HN 0.289 nan 8.240 nan 0.000 0.508 32 N N 0.547 119.297 118.700 0.082 0.000 2.333 32 N HA 0.125 4.886 4.740 0.035 0.000 0.178 32 N C 0.282 175.836 175.510 0.074 0.000 1.018 32 N CA 0.071 53.148 53.050 0.044 0.000 0.882 32 N CB -0.237 38.240 38.487 -0.016 0.000 0.984 32 N HN 0.408 nan 8.380 nan 0.000 0.434 33 F N 4.432 124.342 119.950 -0.067 0.000 2.553 33 F HA 0.100 4.648 4.527 0.036 0.000 0.356 33 F C -1.683 174.113 175.800 -0.007 0.000 1.142 33 F CA -1.974 55.987 58.000 -0.066 0.000 1.322 33 F CB 0.573 39.502 39.000 -0.117 0.000 1.126 33 F HN -0.047 nan 8.300 nan 0.000 0.599 34 P HA 0.099 nan 4.420 nan 0.000 0.238 34 P C -0.141 177.013 177.300 -0.242 0.000 1.794 34 P CA 0.134 63.073 63.100 -0.268 0.000 1.088 34 P CB 0.461 32.019 31.700 -0.237 0.000 1.923 35 S N 1.106 116.819 115.700 0.021 0.000 2.383 35 S HA -0.112 4.379 4.470 0.035 0.000 0.227 35 S C 1.468 176.114 174.600 0.077 0.000 1.026 35 S CA 1.057 59.364 58.200 0.178 0.000 0.981 35 S CB -0.264 63.075 63.200 0.232 0.000 0.818 35 S HN 0.419 nan 8.310 nan 0.000 0.472 36 D N 1.723 122.142 120.400 0.032 0.000 2.084 36 D HA -0.083 4.578 4.640 0.035 0.000 0.194 36 D C 2.406 178.706 176.300 0.001 0.000 0.990 36 D CA 1.670 55.682 54.000 0.019 0.000 0.826 36 D CB -0.431 40.375 40.800 0.010 0.000 0.971 36 D HN 0.530 nan 8.370 nan 0.000 0.453 37 S N 0.583 116.268 115.700 -0.025 0.000 2.368 37 S HA -0.104 4.387 4.470 0.035 0.000 0.225 37 S C 2.328 176.914 174.600 -0.024 0.000 1.030 37 S CA 0.842 59.024 58.200 -0.031 0.000 0.999 37 S CB -0.716 62.455 63.200 -0.048 0.000 0.844 37 S HN 0.061 nan 8.310 nan 0.000 0.459 38 V N 2.592 122.486 119.914 -0.032 0.000 2.358 38 V HA -0.040 4.101 4.120 0.035 0.000 0.246 38 V C 3.118 179.234 176.094 0.038 0.000 1.047 38 V CA 1.506 63.809 62.300 0.006 0.000 1.035 38 V CB -1.437 30.407 31.823 0.034 0.000 0.658 38 V HN 0.659 nan 8.190 nan 0.000 0.452 39 A N 0.092 122.943 122.820 0.051 0.000 2.024 39 A HA -0.221 4.120 4.320 0.035 0.000 0.220 39 A C 2.213 179.800 177.584 0.004 0.000 1.164 39 A CA 1.637 53.697 52.037 0.038 0.000 0.643 39 A CB -0.444 18.586 19.000 0.049 0.000 0.806 39 A HN 0.459 nan 8.150 nan 0.000 0.451 40 R N 0.064 120.563 120.500 -0.001 0.000 2.235 40 R HA -0.004 4.357 4.340 0.035 0.000 0.213 40 R C 1.905 178.194 176.300 -0.020 0.000 1.059 40 R CA 1.089 57.181 56.100 -0.013 0.000 0.997 40 R CB -0.279 30.013 30.300 -0.012 0.000 0.884 40 R HN 0.693 nan 8.270 nan 0.000 0.462 41 Q N -0.048 119.743 119.800 -0.015 0.000 2.424 41 Q HA 0.046 4.406 4.340 0.035 0.000 0.204 41 Q C 0.354 176.335 176.000 -0.030 0.000 0.933 41 Q CA 0.818 56.610 55.803 -0.019 0.000 0.929 41 Q CB 0.407 29.139 28.738 -0.010 0.000 1.037 41 Q HN 0.385 nan 8.270 nan 0.000 0.511 42 T N -2.494 112.037 114.554 -0.038 0.000 2.788 42 T HA 0.133 4.504 4.350 0.035 0.000 0.280 42 T C 1.318 175.940 174.700 -0.131 0.000 0.984 42 T CA -0.316 61.743 62.100 -0.068 0.000 0.972 42 T CB 1.222 70.057 68.868 -0.055 0.000 1.039 42 T HN -0.124 nan 8.240 nan 0.000 0.530 43 T N 0.588 115.005 114.554 -0.228 0.000 2.720 43 T HA -0.096 4.275 4.350 0.035 0.000 0.268 43 T C 2.030 176.516 174.700 -0.356 0.000 1.037 43 T CA 1.202 63.098 62.100 -0.341 0.000 1.144 43 T CB -0.416 68.097 68.868 -0.591 0.000 0.864 43 T HN 0.453 nan 8.240 nan 0.000 0.444 44 V N 0.453 120.136 119.914 -0.386 0.000 2.453 44 V HA 0.125 4.266 4.120 0.035 0.000 0.247 44 V C 2.335 178.353 176.094 -0.126 0.000 1.048 44 V CA 1.535 63.692 62.300 -0.239 0.000 1.049 44 V CB -1.123 30.607 31.823 -0.155 0.000 0.672 44 V HN 0.732 nan 8.190 nan 0.000 0.457 45 G N 0.951 109.691 108.800 -0.100 0.000 2.179 45 G HA2 -0.287 3.694 3.960 0.035 0.000 0.260 45 G HA3 -0.287 3.694 3.960 0.035 0.000 0.260 45 G C 0.199 175.078 174.900 -0.034 0.000 0.977 45 G CA 0.634 45.698 45.100 -0.061 0.000 0.641 45 G HN 0.787 nan 8.290 nan 0.000 0.533 46 K N -1.163 119.222 120.400 -0.025 0.000 2.536 46 K HA 0.733 5.074 4.320 0.035 0.000 0.269 46 K C -0.556 176.056 176.600 0.020 0.000 0.965 46 K CA -1.067 55.220 56.287 -0.001 0.000 0.860 46 K CB 1.971 34.469 32.500 -0.003 0.000 1.423 46 K HN 0.235 nan 8.250 nan 0.000 0.438 47 V N 3.173 123.115 119.914 0.045 0.000 2.555 47 V HA 0.159 4.300 4.120 0.035 0.000 0.286 47 V C 0.344 176.488 176.094 0.085 0.000 1.044 47 V CA -0.354 61.990 62.300 0.074 0.000 1.026 47 V CB 0.289 32.168 31.823 0.094 0.000 0.981 47 V HN 0.544 nan 8.190 nan 0.000 0.480 48 L N 5.360 126.621 121.223 0.063 0.000 2.416 48 L HA 0.724 5.085 4.340 0.035 0.000 0.263 48 L C 0.020 176.923 176.870 0.055 0.000 1.065 48 L CA -0.731 54.108 54.840 -0.000 0.000 0.798 48 L CB 1.255 43.297 42.059 -0.029 0.000 1.267 48 L HN 0.815 nan 8.230 nan 0.000 0.467 49 H N -0.450 118.642 119.070 0.036 0.000 3.046 49 H HA 0.490 5.066 4.556 0.034 0.000 0.363 49 H C -1.461 173.887 175.328 0.032 0.000 1.203 49 H CA -0.925 55.143 56.048 0.034 0.000 1.169 49 H CB 2.054 31.832 29.762 0.027 0.000 1.851 49 H HN 0.455 nan 8.280 nan 0.000 0.546 50 I N 2.872 123.543 120.570 0.169 0.000 2.595 50 I HA 0.100 4.291 4.170 0.035 0.000 0.275 50 I C -0.588 175.615 176.117 0.144 0.000 1.092 50 I CA -0.440 60.937 61.300 0.128 0.000 1.145 50 I CB 0.948 38.989 38.000 0.068 0.000 1.276 50 I HN 0.424 nan 8.210 nan 0.000 0.497 51 D N 4.737 125.248 120.400 0.185 0.000 2.339 51 D HA 0.185 4.846 4.640 0.035 0.000 0.245 51 D C 0.803 177.138 176.300 0.058 0.000 1.115 51 D CA 0.399 54.455 54.000 0.094 0.000 0.917 51 D CB 0.992 41.797 40.800 0.008 0.000 1.192 51 D HN 0.443 nan 8.370 nan 0.000 0.428 52 N N -1.171 117.552 118.700 0.038 0.000 2.961 52 N HA -0.186 4.575 4.740 0.035 0.000 0.223 52 N C 0.298 175.824 175.510 0.026 0.000 0.866 52 N CA 1.140 54.206 53.050 0.027 0.000 1.030 52 N CB -1.420 37.079 38.487 0.019 0.000 1.037 52 N HN 0.381 nan 8.380 nan 0.000 0.608 53 V N -0.607 119.328 119.914 0.035 0.000 2.863 53 V HA 0.745 4.886 4.120 0.035 0.000 0.307 53 V C 1.183 177.298 176.094 0.035 0.000 1.061 53 V CA -0.253 62.065 62.300 0.029 0.000 1.024 53 V CB 1.740 33.580 31.823 0.028 0.000 1.049 53 V HN 0.355 nan 8.190 nan 0.000 0.471 54 S N 2.506 118.223 115.700 0.029 0.000 2.589 54 S HA 0.472 4.963 4.470 0.035 0.000 0.265 54 S C 1.384 176.008 174.600 0.040 0.000 1.342 54 S CA 0.031 58.252 58.200 0.035 0.000 1.005 54 S CB 0.955 64.169 63.200 0.024 0.000 0.909 54 S HN 1.862 nan 8.310 nan 0.000 0.555 55 A N 1.994 124.853 122.820 0.064 0.000 1.908 55 A HA 0.097 4.438 4.320 0.035 0.000 0.218 55 A C 2.420 179.985 177.584 -0.032 0.000 1.181 55 A CA 1.922 54.002 52.037 0.071 0.000 0.627 55 A CB -1.701 17.429 19.000 0.216 0.000 0.818 55 A HN 1.378 nan 8.150 nan 0.000 0.445 56 A N -0.298 122.494 122.820 -0.047 0.000 1.898 56 A HA -0.127 4.214 4.320 0.035 0.000 0.216 56 A C 2.172 179.725 177.584 -0.052 0.000 1.181 56 A CA 2.062 54.047 52.037 -0.085 0.000 0.620 56 A CB -0.425 18.537 19.000 -0.064 0.000 0.819 56 A HN 0.472 nan 8.150 nan 0.000 0.442 57 R N 0.557 121.046 120.500 -0.019 0.000 2.096 57 R HA 0.071 4.432 4.340 0.035 0.000 0.235 57 R C 1.233 177.531 176.300 -0.003 0.000 1.127 57 R CA 1.224 57.321 56.100 -0.006 0.000 0.968 57 R CB -1.015 29.290 30.300 0.008 0.000 0.861 57 R HN 0.467 nan 8.270 nan 0.000 0.440 61 A N 1.733 124.551 122.820 -0.003 0.000 1.855 61 A HA 0.001 4.342 4.320 0.035 0.000 0.215 61 A C 1.932 179.518 177.584 0.003 0.000 1.191 61 A CA 1.614 53.656 52.037 0.009 0.000 0.613 61 A CB -0.589 18.422 19.000 0.018 0.000 0.829 61 A HN 0.321 nan 8.150 nan 0.000 0.442 62 I N -0.134 120.435 120.570 -0.001 0.000 2.179 62 I HA -0.251 3.940 4.170 0.035 0.000 0.242 62 I C 2.120 178.232 176.117 -0.008 0.000 1.088 62 I CA 1.168 62.467 61.300 -0.002 0.000 1.357 62 I CB -0.283 37.718 38.000 0.001 0.000 1.051 62 I HN 0.262 nan 8.210 nan 0.000 0.409 63 L N 0.418 121.632 121.223 -0.015 0.000 2.465 63 L HA -0.094 4.267 4.340 0.035 0.000 0.224 63 L C 2.642 179.504 176.870 -0.013 0.000 1.145 63 L CA 0.946 55.776 54.840 -0.016 0.000 0.834 63 L CB -0.607 41.438 42.059 -0.023 0.000 0.944 63 L HN 0.379 nan 8.230 nan 0.000 0.451 64 S N -0.174 115.521 115.700 -0.009 0.000 2.447 64 S HA -0.112 4.379 4.470 0.035 0.000 0.233 64 S C 1.628 176.223 174.600 -0.008 0.000 1.006 64 S CA 1.146 59.342 58.200 -0.006 0.000 0.957 64 S CB -0.277 62.923 63.200 0.000 0.000 0.773 64 S HN 0.382 nan 8.310 nan 0.000 0.507 65 V N -2.506 117.402 119.914 -0.010 0.000 3.484 65 V HA 0.529 4.670 4.120 0.035 0.000 0.252 65 V C 0.450 176.531 176.094 -0.022 0.000 1.282 65 V CA -0.404 61.887 62.300 -0.015 0.000 1.104 65 V CB -0.389 31.426 31.823 -0.013 0.000 0.868 65 V HN 0.345 nan 8.190 nan 0.000 0.457 66 L N 4.553 125.765 121.223 -0.019 0.000 2.278 66 L HA 0.588 4.949 4.340 0.035 0.000 0.287 66 L C -2.217 174.641 176.870 -0.019 0.000 1.072 66 L CA -1.882 52.945 54.840 -0.022 0.000 0.819 66 L CB 0.849 42.898 42.059 -0.017 0.000 1.176 66 L HN 0.164 nan 8.230 nan 0.000 0.435 67 P HA 0.139 nan 4.420 nan 0.000 0.275 67 P C -0.875 176.422 177.300 -0.005 0.000 1.227 67 P CA -0.205 62.882 63.100 -0.022 0.000 0.781 67 P CB 0.980 32.655 31.700 -0.042 0.000 0.906 68 L N 1.967 123.194 121.223 0.006 0.000 2.375 68 L HA 0.253 4.614 4.340 0.035 0.000 0.268 68 L C 1.328 178.224 176.870 0.044 0.000 1.058 68 L CA -0.376 54.483 54.840 0.031 0.000 0.803 68 L CB 0.681 42.760 42.059 0.033 0.000 1.212 68 L HN 0.275 nan 8.230 nan 0.000 0.451 69 D N -0.201 120.245 120.400 0.077 0.000 2.344 69 D HA -0.031 4.630 4.640 0.035 0.000 0.242 69 D C 1.432 177.777 176.300 0.076 0.000 1.159 69 D CA 0.241 54.304 54.000 0.106 0.000 0.859 69 D CB 0.229 41.117 40.800 0.147 0.000 0.925 69 D HN 0.520 nan 8.370 nan 0.000 0.510 70 T N 0.417 115.005 114.554 0.056 0.000 2.680 70 T HA -0.170 4.201 4.350 0.035 0.000 0.268 70 T C -0.741 173.980 174.700 0.035 0.000 1.033 70 T CA 1.199 63.327 62.100 0.046 0.000 1.152 70 T CB -1.008 67.881 68.868 0.036 0.000 0.859 70 T HN 0.351 nan 8.240 nan 0.000 0.452 71 P HA 0.063 nan 4.420 nan 0.000 0.220 71 P C 1.207 178.524 177.300 0.028 0.000 1.148 71 P CA 0.885 63.998 63.100 0.023 0.000 0.803 71 P CB -0.119 31.590 31.700 0.015 0.000 0.782 72 L N -2.303 118.945 121.223 0.043 0.000 2.537 72 L HA 0.207 4.568 4.340 0.035 0.000 0.224 72 L C 0.993 177.871 176.870 0.014 0.000 1.065 72 L CA 0.146 55.009 54.840 0.038 0.000 0.860 72 L CB -0.061 42.041 42.059 0.072 0.000 1.086 72 L HN 0.057 nan 8.230 nan 0.000 0.482 73 Q N -1.405 118.404 119.800 0.015 0.000 2.527 73 Q HA 0.408 4.769 4.340 0.035 0.000 0.280 73 Q C -2.968 173.034 176.000 0.003 0.000 0.977 73 Q CA -1.976 53.817 55.803 -0.018 0.000 0.837 73 Q CB 1.272 29.982 28.738 -0.047 0.000 1.454 73 Q HN -0.276 nan 8.270 nan 0.000 0.387 74 P HA 0.047 nan 4.420 nan 0.000 0.262 74 P C -0.386 177.017 177.300 0.171 0.000 1.182 74 P CA 0.268 63.413 63.100 0.074 0.000 0.761 74 P CB 0.663 32.391 31.700 0.047 0.000 0.795 75 S N 0.668 116.518 115.700 0.249 0.000 2.701 75 S HA 0.196 4.687 4.470 0.035 0.000 0.242 75 S C -0.025 174.714 174.600 0.231 0.000 1.025 75 S CA -0.167 58.172 58.200 0.233 0.000 1.016 75 S CB 0.440 63.715 63.200 0.125 0.000 0.977 75 S HN 0.191 nan 8.310 nan 0.000 0.546 76 V N 1.801 121.856 119.914 0.234 0.000 2.482 76 V HA 0.679 4.820 4.120 0.035 0.000 0.295 76 V C 0.269 176.222 176.094 -0.236 0.000 1.026 76 V CA -0.769 61.573 62.300 0.069 0.000 0.856 76 V CB 1.358 33.207 31.823 0.044 0.000 1.001 76 V HN 0.305 nan 8.190 nan 0.000 0.424 77 G N 4.369 112.883 108.800 -0.476 0.000 2.367 77 G HA2 0.705 4.686 3.960 0.035 0.000 0.314 77 G HA3 0.705 4.686 3.960 0.035 0.000 0.314 77 G C -0.327 174.480 174.900 -0.154 0.000 1.130 77 G CA -0.613 43.930 45.100 -0.928 0.000 0.864 77 G HN 0.839 nan 8.290 nan 0.000 0.486 84 A N 0.846 123.661 122.820 -0.008 0.000 3.156 84 A HA 0.731 5.071 4.320 0.035 0.000 0.311 84 A C -1.612 175.956 177.584 -0.028 0.000 1.129 84 A CA -0.818 51.207 52.037 -0.020 0.000 0.809 84 A CB 1.044 20.024 19.000 -0.034 0.000 1.257 84 A HN -0.039 nan 8.150 nan 0.000 0.491 85 P HA -0.133 nan 4.420 nan 0.000 0.218 85 P C 0.556 177.854 177.300 -0.002 0.000 1.148 85 P CA 1.324 64.427 63.100 0.004 0.000 0.822 85 P CB 0.363 32.078 31.700 0.024 0.000 0.784 86 D N -1.775 118.623 120.400 -0.004 0.000 2.354 86 D HA -0.017 4.644 4.640 0.035 0.000 0.209 86 D C 0.896 177.186 176.300 -0.017 0.000 1.015 86 D CA 0.316 54.315 54.000 -0.001 0.000 0.867 86 D CB -0.196 40.607 40.800 0.006 0.000 0.933 86 D HN 0.290 nan 8.370 nan 0.000 0.520 87 Q N 0.959 120.736 119.800 -0.038 0.000 2.337 87 Q HA 0.224 4.585 4.340 0.035 0.000 0.270 87 Q C -0.739 175.219 176.000 -0.070 0.000 1.002 87 Q CA 0.155 55.925 55.803 -0.054 0.000 0.888 87 Q CB 0.610 29.303 28.738 -0.076 0.000 1.222 87 Q HN 0.109 nan 8.270 nan 0.000 0.400 88 L N 3.743 124.939 121.223 -0.045 0.000 2.322 88 L HA 0.434 4.795 4.340 0.035 0.000 0.281 88 L C -0.095 176.759 176.870 -0.026 0.000 1.014 88 L CA -0.902 53.919 54.840 -0.032 0.000 0.815 88 L CB 1.766 43.825 42.059 0.000 0.000 1.247 88 L HN 0.648 nan 8.230 nan 0.000 0.421 89 E N 3.013 123.202 120.200 -0.018 0.000 2.319 89 E HA 0.200 4.571 4.350 0.035 0.000 0.268 89 E C -1.736 174.893 176.600 0.048 0.000 1.050 89 E CA -1.750 54.663 56.400 0.021 0.000 0.878 89 E CB 1.213 30.954 29.700 0.068 0.000 1.066 89 E HN 0.304 nan 8.360 nan 0.000 0.406 90 P HA -0.195 nan 4.420 nan 0.000 0.216 90 P C 1.541 178.876 177.300 0.057 0.000 1.154 90 P CA 0.861 63.983 63.100 0.036 0.000 0.865 90 P CB 0.189 31.903 31.700 0.023 0.000 0.789 91 V N -0.494 119.475 119.914 0.091 0.000 2.392 91 V HA -0.312 3.829 4.120 0.035 0.000 0.249 91 V C 2.177 178.377 176.094 0.176 0.000 1.059 91 V CA 2.027 64.406 62.300 0.131 0.000 1.051 91 V CB -0.918 31.009 31.823 0.174 0.000 0.658 91 V HN 0.149 nan 8.190 nan 0.000 0.455 92 Q N -0.435 119.486 119.800 0.202 0.000 2.083 92 Q HA -0.119 4.242 4.340 0.035 0.000 0.198 92 Q C 2.323 178.367 176.000 0.073 0.000 0.969 92 Q CA 2.031 57.971 55.803 0.229 0.000 0.838 92 Q CB -0.343 28.521 28.738 0.210 0.000 0.900 92 Q HN 0.761 nan 8.270 nan 0.000 0.436 93 V N -0.884 119.057 119.914 0.045 0.000 2.407 93 V HA -0.242 3.899 4.120 0.035 0.000 0.248 93 V C 1.661 177.746 176.094 -0.015 0.000 1.055 93 V CA 1.837 64.143 62.300 0.011 0.000 1.049 93 V CB -0.543 31.286 31.823 0.010 0.000 0.662 93 V HN 0.245 nan 8.190 nan 0.000 0.455 94 E N 0.585 120.777 120.200 -0.013 0.000 2.058 94 E HA -0.157 4.214 4.350 0.035 0.000 0.194 94 E C 2.340 178.890 176.600 -0.084 0.000 0.997 94 E CA 1.801 58.181 56.400 -0.034 0.000 0.801 94 E CB -0.364 29.325 29.700 -0.018 0.000 0.746 94 E HN 0.582 nan 8.360 nan 0.000 0.450 95 V N 1.117 120.942 119.914 -0.147 0.000 2.427 95 V HA -0.262 3.879 4.120 0.035 0.000 0.248 95 V C 2.411 178.371 176.094 -0.224 0.000 1.051 95 V CA 1.879 63.999 62.300 -0.299 0.000 1.048 95 V CB -0.429 30.953 31.823 -0.733 0.000 0.666 95 V HN 0.208 nan 8.190 nan 0.000 0.456 96 Q N 0.334 120.048 119.800 -0.143 0.000 2.135 96 Q HA -0.269 4.092 4.340 0.035 0.000 0.204 96 Q C 2.247 178.209 176.000 -0.065 0.000 0.981 96 Q CA 2.150 57.903 55.803 -0.085 0.000 0.856 96 Q CB -0.461 28.256 28.738 -0.035 0.000 0.902 96 Q HN 0.712 nan 8.270 nan 0.000 0.425 97 Q N -0.625 119.140 119.800 -0.058 0.000 2.096 97 Q HA -0.213 4.147 4.340 0.035 0.000 0.204 97 Q C 1.477 177.449 176.000 -0.048 0.000 0.982 97 Q CA 1.595 57.373 55.803 -0.042 0.000 0.850 97 Q CB 0.039 28.757 28.738 -0.035 0.000 0.901 97 Q HN 0.407 nan 8.270 nan 0.000 0.422 98 E N 0.264 120.423 120.200 -0.070 0.000 2.152 98 E HA -0.115 4.255 4.350 0.035 0.000 0.192 98 E C 2.025 178.589 176.600 -0.060 0.000 0.983 98 E CA 0.730 57.090 56.400 -0.065 0.000 0.818 98 E CB -0.098 29.552 29.700 -0.083 0.000 0.758 98 E HN 0.511 nan 8.360 nan 0.000 0.467 99 I N 1.485 122.012 120.570 -0.072 0.000 2.202 99 I HA -0.245 3.946 4.170 0.035 0.000 0.242 99 I C 1.815 177.914 176.117 -0.029 0.000 1.091 99 I CA 1.169 62.438 61.300 -0.051 0.000 1.368 99 I CB -0.227 37.740 38.000 -0.054 0.000 1.058 99 I HN -0.077 nan 8.210 nan 0.000 0.410 100 D N 1.170 121.555 120.400 -0.026 0.000 2.144 100 D HA -0.128 4.533 4.640 0.035 0.000 0.199 100 D C 2.248 178.539 176.300 -0.015 0.000 0.984 100 D CA 1.475 55.466 54.000 -0.015 0.000 0.834 100 D CB -0.203 40.590 40.800 -0.012 0.000 0.955 100 D HN 0.334 nan 8.370 nan 0.000 0.465 101 A N 1.014 123.822 122.820 -0.020 0.000 1.902 101 A HA -0.067 4.274 4.320 0.035 0.000 0.217 101 A C 2.307 179.882 177.584 -0.015 0.000 1.181 101 A CA 2.245 54.272 52.037 -0.017 0.000 0.623 101 A CB -0.704 18.285 19.000 -0.019 0.000 0.818 101 A HN 0.242 nan 8.150 nan 0.000 0.443 102 A N -0.760 122.049 122.820 -0.018 0.000 1.930 102 A HA -0.090 4.251 4.320 0.035 0.000 0.217 102 A C 1.927 179.504 177.584 -0.011 0.000 1.175 102 A CA 1.525 53.553 52.037 -0.016 0.000 0.627 102 A CB -0.305 18.684 19.000 -0.019 0.000 0.815 102 A HN 0.456 nan 8.150 nan 0.000 0.443 103 E N -1.259 118.936 120.200 -0.009 0.000 2.299 103 E HA 0.076 4.447 4.350 0.035 0.000 0.193 103 E C 1.392 177.989 176.600 -0.004 0.000 0.998 103 E CA 0.729 57.126 56.400 -0.005 0.000 0.851 103 E CB -0.294 29.406 29.700 0.001 0.000 0.795 103 E HN 0.755 nan 8.360 nan 0.000 0.492 104 G N 2.054 110.850 108.800 -0.006 0.000 2.179 104 G HA2 -0.303 3.678 3.960 0.035 0.000 0.257 104 G HA3 -0.303 3.678 3.960 0.035 0.000 0.257 104 G C 0.145 175.044 174.900 -0.003 0.000 1.010 104 G CA 1.187 46.284 45.100 -0.005 0.000 0.736 104 G HN 0.246 nan 8.290 nan 0.000 0.513 105 K N -1.171 119.229 120.400 -0.001 0.000 2.578 105 K HA 0.520 4.861 4.320 0.035 0.000 0.287 105 K C -0.676 175.926 176.600 0.004 0.000 1.010 105 K CA -0.562 55.726 56.287 0.002 0.000 0.889 105 K CB 1.064 33.567 32.500 0.004 0.000 1.514 105 K HN 0.251 nan 8.250 nan 0.000 0.424 106 S N 0.363 116.068 115.700 0.007 0.000 2.510 106 S HA 0.406 4.896 4.470 0.035 0.000 0.279 106 S C -0.411 174.200 174.600 0.017 0.000 1.284 106 S CA -0.244 57.962 58.200 0.010 0.000 1.059 106 S CB -0.061 63.145 63.200 0.011 0.000 0.901 106 S HN 0.586 nan 8.310 nan 0.000 0.491 107 A N 6.893 129.726 122.820 0.020 0.000 3.216 107 A HA 0.557 4.898 4.320 0.035 0.000 0.321 107 A C -2.510 175.100 177.584 0.045 0.000 1.042 107 A CA -1.264 50.793 52.037 0.034 0.000 0.838 107 A CB 0.150 19.169 19.000 0.031 0.000 1.136 107 A HN 0.647 nan 8.150 nan 0.000 0.483 111 G N 2.394 111.303 108.800 0.181 0.000 2.415 111 G HA2 0.610 4.591 3.960 0.035 0.000 0.269 111 G HA3 0.610 4.591 3.960 0.035 0.000 0.269 111 G C -1.141 173.869 174.900 0.184 0.000 1.209 111 G CA -0.843 44.321 45.100 0.106 0.000 0.835 111 G HN 0.723 nan 8.290 nan 0.000 0.534 112 I N 1.055 121.715 120.570 0.150 0.000 2.499 112 I HA 0.204 4.395 4.170 0.035 0.000 0.288 112 I C 0.042 176.287 176.117 0.214 0.000 1.048 112 I CA -0.643 60.793 61.300 0.227 0.000 1.062 112 I CB 2.330 40.513 38.000 0.305 0.000 1.238 112 I HN 0.498 nan 8.210 nan 0.000 0.426 113 E N 4.574 124.899 120.200 0.208 0.000 2.415 113 E HA 0.021 4.392 4.350 0.035 0.000 0.262 113 E C 1.005 177.774 176.600 0.281 0.000 1.038 113 E CA -0.087 56.437 56.400 0.206 0.000 0.921 113 E CB 1.092 30.906 29.700 0.190 0.000 0.950 113 E HN 0.477 nan 8.360 nan 0.000 0.438 114 R N 2.345 123.005 120.500 0.268 0.000 2.112 114 R HA -0.262 4.099 4.340 0.035 0.000 0.242 114 R C 1.949 178.530 176.300 0.468 0.000 1.137 114 R CA 1.885 58.190 56.100 0.342 0.000 0.944 114 R CB -0.270 30.194 30.300 0.273 0.000 0.857 114 R HN 0.693 nan 8.270 nan 0.000 0.435 115 F N 0.669 120.757 119.950 0.229 0.000 2.113 115 F HA -0.064 4.461 4.527 -0.003 0.000 0.297 115 F C 2.242 178.188 175.800 0.243 0.000 1.103 115 F CA 1.550 59.661 58.000 0.186 0.000 1.248 115 F CB -0.468 38.580 39.000 0.080 0.000 0.999 115 F HN 0.173 nan 8.300 nan 0.000 0.475 116 A N -0.082 122.966 122.820 0.380 0.000 1.908 116 A HA -0.249 4.092 4.320 0.035 0.000 0.218 116 A C 2.133 179.830 177.584 0.189 0.000 1.181 116 A CA 1.718 53.907 52.037 0.253 0.000 0.627 116 A CB -1.612 17.536 19.000 0.245 0.000 0.818 116 A HN 0.527 nan 8.150 nan 0.000 0.445 117 F N -0.768 119.263 119.950 0.136 0.000 2.095 117 F HA -0.195 4.351 4.527 0.032 0.000 0.298 117 F C 2.128 177.965 175.800 0.060 0.000 1.104 117 F CA 1.826 59.869 58.000 0.072 0.000 1.232 117 F CB -0.509 38.512 39.000 0.035 0.000 0.987 117 F HN 0.314 nan 8.300 nan 0.000 0.475 118 Y N 0.894 121.354 120.300 0.266 0.000 2.128 118 Y HA -0.248 4.324 4.550 0.037 0.000 0.284 118 Y C 2.536 178.392 175.900 -0.073 0.000 1.154 118 Y CA 1.863 60.033 58.100 0.117 0.000 1.149 118 Y CB -0.619 37.780 38.460 -0.102 0.000 0.976 118 Y HN 0.059 nan 8.280 nan 0.000 0.505 119 E N 0.332 120.516 120.200 -0.027 0.000 2.072 119 E HA -0.167 4.204 4.350 0.035 0.000 0.191 119 E C 2.002 178.573 176.600 -0.048 0.000 0.985 119 E CA 1.138 57.492 56.400 -0.076 0.000 0.801 119 E CB -0.319 29.320 29.700 -0.102 0.000 0.750 119 E HN 0.487 nan 8.360 nan 0.000 0.452 120 K N 0.723 121.075 120.400 -0.080 0.000 2.057 120 K HA -0.035 4.306 4.320 0.035 0.000 0.207 120 K C 2.172 178.674 176.600 -0.163 0.000 1.049 120 K CA 1.120 57.331 56.287 -0.127 0.000 0.931 120 K CB -0.161 32.222 32.500 -0.195 0.000 0.714 120 K HN 0.062 nan 8.250 nan 0.000 0.440 121 A N 1.857 124.549 122.820 -0.214 0.000 1.940 121 A HA -0.219 4.122 4.320 0.035 0.000 0.219 121 A C 1.808 179.382 177.584 -0.017 0.000 1.176 121 A CA 1.617 53.576 52.037 -0.130 0.000 0.631 121 A CB -0.322 18.712 19.000 0.056 0.000 0.814 121 A HN 0.210 nan 8.150 nan 0.000 0.446 122 K N -0.600 119.799 120.400 -0.002 0.000 2.362 122 K HA -0.092 4.249 4.320 0.035 0.000 0.200 122 K C 1.609 178.203 176.600 -0.010 0.000 1.046 122 K CA 1.230 57.519 56.287 0.003 0.000 0.952 122 K CB -0.059 32.441 32.500 -0.000 0.000 0.753 122 K HN 0.636 nan 8.250 nan 0.000 0.466 123 Q N -0.123 119.665 119.800 -0.020 0.000 2.319 123 Q HA 0.187 4.548 4.340 0.035 0.000 0.202 123 Q C -0.003 175.996 176.000 -0.002 0.000 0.896 123 Q CA -0.413 55.383 55.803 -0.012 0.000 0.942 123 Q CB 0.906 29.636 28.738 -0.013 0.000 1.083 123 Q HN 0.164 nan 8.270 nan 0.000 0.510 124 A N -0.097 122.720 122.820 -0.005 0.000 2.313 124 A HA 0.044 4.385 4.320 0.035 0.000 0.261 124 A C 0.245 177.867 177.584 0.062 0.000 1.090 124 A CA -0.316 51.738 52.037 0.027 0.000 0.807 124 A CB 0.193 19.196 19.000 0.004 0.000 1.055 124 A HN 0.370 nan 8.150 nan 0.000 0.492 125 Y N 0.580 120.878 120.300 -0.003 0.000 2.181 125 Y HA -0.041 4.531 4.550 0.035 0.000 0.288 125 Y C 1.006 176.915 175.900 0.015 0.000 1.146 125 Y CA 1.567 59.673 58.100 0.010 0.000 1.164 125 Y CB -0.031 38.438 38.460 0.015 0.000 0.982 125 Y HN 0.955 nan 8.280 nan 0.000 0.515 126 C N -2.379 117.020 119.300 0.166 0.000 3.311 126 C HA 0.726 5.207 4.460 0.035 0.000 0.325 126 C C -1.012 174.026 174.990 0.079 0.000 1.352 126 C CA -1.563 57.509 59.018 0.090 0.000 1.308 126 C CB 1.076 28.913 27.740 0.162 0.000 1.619 126 C HN -0.133 nan 8.230 nan 0.000 0.469 127 V N 1.938 121.892 119.914 0.067 0.000 2.417 127 V HA 0.533 4.674 4.120 0.035 0.000 0.291 127 V C -0.206 175.933 176.094 0.074 0.000 1.024 127 V CA -0.227 62.117 62.300 0.074 0.000 0.861 127 V CB 1.454 33.349 31.823 0.121 0.000 0.985 127 V HN 0.758 nan 8.190 nan 0.000 0.436 128 I N 3.910 124.519 120.570 0.064 0.000 2.382 128 I HA 0.320 4.511 4.170 0.035 0.000 0.285 128 I C 0.400 176.564 176.117 0.078 0.000 1.007 128 I CA -0.029 61.311 61.300 0.066 0.000 1.142 128 I CB 1.777 39.809 38.000 0.053 0.000 1.289 128 I HN 0.563 nan 8.210 nan 0.000 0.453 129 T N 4.148 118.766 114.554 0.107 0.000 2.902 129 T HA 0.626 4.997 4.350 0.035 0.000 0.280 129 T C 0.169 174.937 174.700 0.113 0.000 0.992 129 T CA -0.124 62.041 62.100 0.109 0.000 1.015 129 T CB 1.103 70.044 68.868 0.123 0.000 1.044 129 T HN 0.813 nan 8.240 nan 0.000 0.520 130 T N -1.088 113.523 114.554 0.095 0.000 2.669 130 T HA 0.594 4.965 4.350 0.035 0.000 0.283 130 T C 0.969 175.711 174.700 0.070 0.000 1.019 130 T CA -0.182 61.969 62.100 0.086 0.000 1.039 130 T CB 1.045 69.960 68.868 0.080 0.000 1.374 130 T HN 0.558 nan 8.240 nan 0.000 0.523 131 G N -0.376 108.459 108.800 0.058 0.000 3.233 131 G HA2 0.265 4.246 3.960 0.035 0.000 0.227 131 G HA3 0.265 4.246 3.960 0.035 0.000 0.227 131 G C 0.211 175.140 174.900 0.049 0.000 1.175 131 G CA -0.199 44.928 45.100 0.046 0.000 0.781 131 G HN 0.742 nan 8.290 nan 0.000 0.542 132 E N 1.260 121.497 120.200 0.062 0.000 2.265 132 E HA 0.196 4.567 4.350 0.035 0.000 0.272 132 E C 1.621 178.263 176.600 0.071 0.000 1.067 132 E CA 0.242 56.683 56.400 0.069 0.000 0.900 132 E CB 0.754 30.510 29.700 0.093 0.000 1.017 132 E HN 0.166 nan 8.360 nan 0.000 0.431 133 T N 1.415 116.007 114.554 0.063 0.000 3.037 133 T HA 0.186 4.557 4.350 0.035 0.000 0.251 133 T C 0.755 175.514 174.700 0.098 0.000 1.079 133 T CA -0.127 62.017 62.100 0.073 0.000 1.067 133 T CB 0.090 68.987 68.868 0.049 0.000 0.948 133 T HN 0.253 nan 8.240 nan 0.000 0.496 134 R N 0.725 121.270 120.500 0.074 0.000 2.694 134 R HA 0.367 4.728 4.340 0.035 0.000 0.268 134 R C -0.354 176.068 176.300 0.205 0.000 1.061 134 R CA -0.644 55.493 56.100 0.062 0.000 1.133 134 R CB 0.193 30.515 30.300 0.036 0.000 1.020 134 R HN 0.161 nan 8.270 nan 0.000 0.475 135 F N 1.774 121.713 119.950 -0.019 0.000 2.506 135 F HA 0.034 4.584 4.527 0.038 0.000 0.351 135 F C 0.781 176.548 175.800 -0.056 0.000 1.136 135 F CA -0.680 57.230 58.000 -0.151 0.000 1.298 135 F CB -0.368 38.495 39.000 -0.228 0.000 1.145 135 F HN 0.538 nan 8.300 nan 0.000 0.593 136 Y N -1.230 119.104 120.300 0.057 0.000 4.032 136 Y HA -0.169 4.402 4.550 0.033 0.000 0.230 136 Y C 1.325 177.076 175.900 -0.249 0.000 1.202 136 Y CA 0.506 58.525 58.100 -0.136 0.000 1.878 136 Y CB -1.804 36.613 38.460 -0.072 0.000 1.586 136 Y HN 0.717 nan 8.280 nan 0.000 0.673 137 G N -0.822 107.915 108.800 -0.106 0.000 3.591 137 G HA2 0.387 4.368 3.960 0.035 0.000 0.282 137 G HA3 0.387 4.368 3.960 0.035 0.000 0.282 137 G C -0.056 174.639 174.900 -0.342 0.000 1.238 137 G CA 0.349 45.403 45.100 -0.076 0.000 0.993 137 G HN 0.348 nan 8.290 nan 0.000 0.542 138 C N -0.127 118.656 119.300 -0.861 0.000 2.435 138 C HA 0.853 5.334 4.460 0.035 0.000 0.333 138 C C -0.715 173.476 174.990 -1.331 0.000 1.202 138 C CA -0.875 57.604 59.018 -0.898 0.000 1.830 138 C CB 0.424 27.582 27.740 -0.969 0.000 2.326 138 C HN 0.332 nan 8.230 nan 0.000 0.507 139 F N 1.525 121.494 119.950 0.032 0.000 2.601 139 F HA 0.643 5.192 4.527 0.037 0.000 0.309 139 F C -0.457 175.422 175.800 0.133 0.000 1.089 139 F CA -0.881 57.188 58.000 0.114 0.000 0.940 139 F CB 1.294 40.296 39.000 0.004 0.000 1.273 139 F HN 0.277 nan 8.300 nan 0.000 0.450 140 L N 3.659 125.001 121.223 0.198 0.000 2.316 140 L HA 0.688 5.049 4.340 0.035 0.000 0.280 140 L C -1.578 175.320 176.870 0.046 0.000 1.006 140 L CA -0.427 54.404 54.840 -0.014 0.000 0.836 140 L CB 0.776 42.700 42.059 -0.225 0.000 1.221 140 L HN 0.457 nan 8.230 nan 0.000 0.418 141 L N 4.048 125.303 121.223 0.054 0.000 2.322 141 L HA 0.656 5.017 4.340 0.035 0.000 0.279 141 L C 0.204 177.112 176.870 0.064 0.000 1.036 141 L CA 0.007 54.887 54.840 0.066 0.000 0.807 141 L CB 2.010 44.099 42.059 0.051 0.000 1.226 141 L HN 0.547 nan 8.230 nan 0.000 0.433 142 T N 2.134 116.738 114.554 0.083 0.000 2.786 142 T HA 0.296 4.667 4.350 0.035 0.000 0.283 142 T C -0.168 174.573 174.700 0.068 0.000 0.992 142 T CA -0.732 61.411 62.100 0.072 0.000 0.954 142 T CB 1.044 69.963 68.868 0.085 0.000 0.934 142 T HN 0.384 nan 8.240 nan 0.000 0.440 143 K N 2.412 122.846 120.400 0.056 0.000 2.412 143 K HA 0.421 4.762 4.320 0.035 0.000 0.281 143 K C 0.883 177.565 176.600 0.137 0.000 1.027 143 K CA -0.266 56.056 56.287 0.058 0.000 0.989 143 K CB 0.327 32.837 32.500 0.017 0.000 0.935 143 K HN 0.757 nan 8.250 nan 0.000 0.475 144 G N 1.940 110.789 108.800 0.082 0.000 2.714 144 G HA2 0.398 4.379 3.960 0.035 0.000 0.197 144 G HA3 0.398 4.379 3.960 0.035 0.000 0.197 144 G C -1.098 173.704 174.900 -0.162 0.000 1.449 144 G CA -0.513 44.617 45.100 0.051 0.000 1.065 144 G HN 0.529 nan 8.290 nan 0.000 0.575 145 V N -0.325 119.411 119.914 -0.297 0.000 2.817 145 V HA 0.480 4.621 4.120 0.035 0.000 0.303 145 V C -1.040 174.938 176.094 -0.193 0.000 1.151 145 V CA -0.808 61.283 62.300 -0.348 0.000 0.929 145 V CB 1.775 33.181 31.823 -0.695 0.000 1.030 145 V HN 0.536 nan 8.190 nan 0.000 0.427 146 I N 7.640 128.131 120.570 -0.132 0.000 2.395 146 I HA 0.403 4.594 4.170 0.035 0.000 0.289 146 I C -1.400 174.668 176.117 -0.082 0.000 1.023 146 I CA -1.276 59.971 61.300 -0.088 0.000 1.350 146 I CB 1.226 39.187 38.000 -0.064 0.000 1.409 146 I HN 0.600 nan 8.210 nan 0.000 0.507 147 P HA 0.000 nan 4.420 nan 0.000 0.216 147 P CA 0.000 63.070 63.100 -0.049 0.000 0.800 147 P CB 0.000 31.677 31.700 -0.039 0.000 0.726