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 3obq_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVSESQLKKM VSKYKYRDLT VRETVNVITL YKDLKPVLDS YGTXXXGSRE DATA SEQUENCE LMNLTGTIPV PYRGNTYNIP ICLWLLDTYP YNPPICFVKP TSSMTIKTGK DATA SEQUENCE HVDANGKIYL PYLHEWKHPQ SDLLGLIQVM IVVFGDEPPV FSRP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.577 177.584 -0.012 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 3 V N -0.373 119.532 119.914 -0.014 0.000 3.133 3 V HA 0.904 5.018 4.120 -0.010 0.000 0.305 3 V C 0.411 176.497 176.094 -0.013 0.000 1.084 3 V CA 0.299 62.590 62.300 -0.016 0.000 1.089 3 V CB 1.394 33.204 31.823 -0.022 0.000 1.073 3 V HN 1.432 nan 8.190 nan 0.000 0.477 4 S N 0.481 116.172 115.700 -0.013 0.000 2.599 4 S HA 0.502 4.966 4.470 -0.010 0.000 0.294 4 S C 0.415 175.008 174.600 -0.012 0.000 1.094 4 S CA -0.481 57.713 58.200 -0.010 0.000 0.931 4 S CB 1.789 64.985 63.200 -0.008 0.000 1.093 4 S HN 0.772 nan 8.310 nan 0.000 0.488 5 E N 0.900 121.096 120.200 -0.007 0.000 2.160 5 E HA -0.136 4.209 4.350 -0.010 0.000 0.195 5 E C 1.858 178.453 176.600 -0.008 0.000 0.991 5 E CA 1.285 57.682 56.400 -0.006 0.000 0.810 5 E CB -0.149 29.553 29.700 0.002 0.000 0.742 5 E HN 0.631 nan 8.360 nan 0.000 0.466 6 S N 0.637 116.334 115.700 -0.006 0.000 2.356 6 S HA -0.259 4.205 4.470 -0.010 0.000 0.223 6 S C 2.096 176.689 174.600 -0.012 0.000 1.032 6 S CA 1.639 59.836 58.200 -0.006 0.000 1.005 6 S CB -0.085 63.113 63.200 -0.003 0.000 0.867 6 S HN 0.281 nan 8.310 nan 0.000 0.449 7 Q N 0.016 119.807 119.800 -0.014 0.000 2.119 7 Q HA -0.049 4.285 4.340 -0.010 0.000 0.201 7 Q C 2.182 178.164 176.000 -0.030 0.000 0.972 7 Q CA 1.421 57.213 55.803 -0.018 0.000 0.847 7 Q CB -0.204 28.524 28.738 -0.017 0.000 0.903 7 Q HN 0.591 nan 8.270 nan 0.000 0.433 8 L N 0.394 121.596 121.223 -0.035 0.000 2.046 8 L HA -0.195 4.139 4.340 -0.010 0.000 0.208 8 L C 2.442 179.270 176.870 -0.071 0.000 1.077 8 L CA 1.378 56.184 54.840 -0.057 0.000 0.747 8 L CB -0.337 41.692 42.059 -0.050 0.000 0.896 8 L HN 0.156 nan 8.230 nan 0.000 0.432 9 K N 0.231 120.604 120.400 -0.045 0.000 2.103 9 K HA -0.243 4.071 4.320 -0.010 0.000 0.207 9 K C 2.121 178.695 176.600 -0.043 0.000 1.048 9 K CA 1.389 57.653 56.287 -0.040 0.000 0.930 9 K CB -0.157 32.335 32.500 -0.013 0.000 0.716 9 K HN 0.242 nan 8.250 nan 0.000 0.444 10 K N 1.398 121.778 120.400 -0.033 0.000 2.026 10 K HA -0.144 4.170 4.320 -0.010 0.000 0.208 10 K C 2.072 178.652 176.600 -0.033 0.000 1.048 10 K CA 1.548 57.821 56.287 -0.023 0.000 0.929 10 K CB -0.074 32.417 32.500 -0.015 0.000 0.713 10 K HN 0.053 nan 8.250 nan 0.000 0.439 11 M N 1.328 120.894 119.600 -0.056 0.000 2.202 11 M HA -0.110 4.365 4.480 -0.010 0.000 0.262 11 M C 1.689 177.913 176.300 -0.127 0.000 1.063 11 M CA 1.350 56.608 55.300 -0.069 0.000 1.097 11 M CB -0.079 32.468 32.600 -0.087 0.000 1.382 11 M HN 0.144 nan 8.290 nan 0.000 0.413 12 V N -3.724 116.058 119.914 -0.220 0.000 3.170 12 V HA 0.242 4.357 4.120 -0.010 0.000 0.354 12 V C 1.342 177.410 176.094 -0.042 0.000 1.350 12 V CA -0.117 61.950 62.300 -0.387 0.000 1.244 12 V CB -0.489 30.907 31.823 -0.712 0.000 1.222 12 V HN 0.163 nan 8.190 nan 0.000 0.478 13 S N 1.224 116.937 115.700 0.020 0.000 2.402 13 S HA -0.121 4.343 4.470 -0.010 0.000 0.233 13 S C 1.779 176.439 174.600 0.100 0.000 1.030 13 S CA 1.581 59.813 58.200 0.053 0.000 1.003 13 S CB -0.221 63.002 63.200 0.039 0.000 0.813 13 S HN 0.650 nan 8.310 nan 0.000 0.477 14 K N 0.098 120.603 120.400 0.175 0.000 2.404 14 K HA 0.184 4.498 4.320 -0.010 0.000 0.194 14 K C -0.370 176.340 176.600 0.183 0.000 1.023 14 K CA 0.008 56.387 56.287 0.154 0.000 1.094 14 K CB -0.031 32.547 32.500 0.130 0.000 0.841 14 K HN 0.352 nan 8.250 nan 0.000 0.523 15 Y N 1.187 121.484 120.300 -0.004 0.000 2.379 15 Y HA -0.028 4.516 4.550 -0.011 0.000 0.337 15 Y C 1.668 177.501 175.900 -0.111 0.000 1.238 15 Y CA 0.033 58.124 58.100 -0.014 0.000 1.405 15 Y CB 0.631 39.121 38.460 0.052 0.000 1.310 15 Y HN -0.237 nan 8.280 nan 0.000 0.569 16 K N 0.618 120.922 120.400 -0.161 0.000 2.305 16 K HA 0.062 4.376 4.320 -0.010 0.000 0.199 16 K C -1.091 175.072 176.600 -0.728 0.000 1.047 16 K CA 0.827 56.775 56.287 -0.566 0.000 0.976 16 K CB 0.067 31.979 32.500 -0.980 0.000 0.765 16 K HN 0.554 nan 8.250 nan 0.000 0.474 17 Y N -0.128 120.282 120.300 0.183 0.000 2.662 17 Y HA 0.350 4.894 4.550 -0.011 0.000 0.358 17 Y C 0.558 176.583 175.900 0.209 0.000 1.041 17 Y CA -0.841 57.365 58.100 0.177 0.000 1.184 17 Y CB 0.821 39.402 38.460 0.202 0.000 1.114 17 Y HN -0.195 nan 8.280 nan 0.000 0.650 18 R N 0.023 120.657 120.500 0.224 0.000 2.061 18 R HA -0.114 4.221 4.340 -0.010 0.000 0.230 18 R C 0.924 177.302 176.300 0.130 0.000 1.140 18 R CA 1.794 57.985 56.100 0.151 0.000 0.940 18 R CB 0.020 30.371 30.300 0.085 0.000 0.839 18 R HN 0.417 nan 8.270 nan 0.000 0.429 19 D N 0.894 121.370 120.400 0.126 0.000 2.144 19 D HA -0.123 4.511 4.640 -0.010 0.000 0.199 19 D C 2.011 178.393 176.300 0.137 0.000 0.984 19 D CA 1.040 55.104 54.000 0.108 0.000 0.834 19 D CB -0.119 40.738 40.800 0.096 0.000 0.955 19 D HN 0.161 nan 8.370 nan 0.000 0.465 20 L N 0.456 121.788 121.223 0.183 0.000 2.083 20 L HA -0.145 4.189 4.340 -0.010 0.000 0.209 20 L C 2.447 179.477 176.870 0.266 0.000 1.083 20 L CA 1.072 56.027 54.840 0.191 0.000 0.752 20 L CB -0.498 41.646 42.059 0.142 0.000 0.899 20 L HN 0.027 nan 8.230 nan 0.000 0.433 21 T N -0.755 113.986 114.554 0.312 0.000 2.812 21 T HA -0.122 4.222 4.350 -0.010 0.000 0.264 21 T C 2.007 176.785 174.700 0.130 0.000 1.042 21 T CA 1.114 63.413 62.100 0.332 0.000 1.140 21 T CB -0.086 68.972 68.868 0.318 0.000 0.870 21 T HN 0.036 nan 8.240 nan 0.000 0.445 22 V N 1.570 121.531 119.914 0.078 0.000 2.295 22 V HA -0.158 3.956 4.120 -0.010 0.000 0.246 22 V C 2.647 178.771 176.094 0.050 0.000 1.049 22 V CA 1.681 63.998 62.300 0.028 0.000 1.024 22 V CB -0.593 31.239 31.823 0.015 0.000 0.648 22 V HN 0.361 nan 8.190 nan 0.000 0.447 23 R N 0.070 120.619 120.500 0.082 0.000 2.083 23 R HA -0.262 4.072 4.340 -0.010 0.000 0.237 23 R C 2.347 178.702 176.300 0.091 0.000 1.137 23 R CA 2.312 58.461 56.100 0.081 0.000 0.951 23 R CB -0.238 30.120 30.300 0.096 0.000 0.851 23 R HN 0.532 nan 8.270 nan 0.000 0.434 24 E N -0.360 119.922 120.200 0.137 0.000 2.106 24 E HA -0.096 4.248 4.350 -0.010 0.000 0.192 24 E C 1.654 178.300 176.600 0.077 0.000 0.984 24 E CA 1.911 58.400 56.400 0.148 0.000 0.806 24 E CB -0.151 29.717 29.700 0.280 0.000 0.750 24 E HN 0.295 nan 8.360 nan 0.000 0.458 25 T N -0.220 114.353 114.554 0.031 0.000 2.746 25 T HA -0.126 4.219 4.350 -0.010 0.000 0.267 25 T C 1.848 176.554 174.700 0.010 0.000 1.039 25 T CA 1.404 63.497 62.100 -0.012 0.000 1.142 25 T CB -0.333 68.507 68.868 -0.047 0.000 0.866 25 T HN 0.017 nan 8.240 nan 0.000 0.444 26 V N 2.585 122.510 119.914 0.018 0.000 2.343 26 V HA -0.194 3.920 4.120 -0.010 0.000 0.247 26 V C 2.435 178.542 176.094 0.022 0.000 1.051 26 V CA 1.517 63.826 62.300 0.015 0.000 1.036 26 V CB -0.616 31.216 31.823 0.016 0.000 0.654 26 V HN 0.465 nan 8.190 nan 0.000 0.451 27 N N 0.155 118.878 118.700 0.038 0.000 2.120 27 N HA -0.129 4.605 4.740 -0.010 0.000 0.188 27 N C 1.775 177.314 175.510 0.048 0.000 1.024 27 N CA 1.434 54.507 53.050 0.038 0.000 0.852 27 N CB -0.503 38.019 38.487 0.059 0.000 1.003 27 N HN 0.371 nan 8.380 nan 0.000 0.424 28 V N 2.743 122.706 119.914 0.082 0.000 2.270 28 V HA -0.161 3.953 4.120 -0.010 0.000 0.245 28 V C 2.251 178.427 176.094 0.137 0.000 1.043 28 V CA 1.427 63.818 62.300 0.152 0.000 1.014 28 V CB -0.599 31.296 31.823 0.119 0.000 0.645 28 V HN 0.368 nan 8.190 nan 0.000 0.447 29 I N -1.911 118.699 120.570 0.066 0.000 2.916 29 I HA -0.106 4.058 4.170 -0.010 0.000 0.267 29 I C 1.982 178.107 176.117 0.013 0.000 1.263 29 I CA 1.463 62.790 61.300 0.045 0.000 1.471 29 I CB -0.734 37.274 38.000 0.013 0.000 1.089 29 I HN 0.199 nan 8.210 nan 0.000 0.468 30 T N 1.413 115.963 114.554 -0.008 0.000 2.937 30 T HA 0.041 4.386 4.350 -0.010 0.000 0.260 30 T C 1.691 176.334 174.700 -0.094 0.000 1.051 30 T CA 1.144 63.221 62.100 -0.039 0.000 1.141 30 T CB -0.046 68.802 68.868 -0.034 0.000 0.879 30 T HN 0.303 nan 8.240 nan 0.000 0.459 31 L N -0.113 121.011 121.223 -0.164 0.000 2.162 31 L HA 0.250 4.584 4.340 -0.010 0.000 0.205 31 L C -0.342 176.201 176.870 -0.546 0.000 1.086 31 L CA 1.246 55.851 54.840 -0.392 0.000 0.778 31 L CB -0.188 41.535 42.059 -0.561 0.000 0.928 31 L HN 0.188 nan 8.230 nan 0.000 0.446 32 Y N 0.753 121.047 120.300 -0.011 0.000 2.854 32 Y HA 0.304 4.847 4.550 -0.012 0.000 0.330 32 Y C 1.205 177.095 175.900 -0.016 0.000 1.037 32 Y CA -0.958 57.135 58.100 -0.012 0.000 1.263 32 Y CB 0.267 38.720 38.460 -0.012 0.000 1.120 32 Y HN -0.088 nan 8.280 nan 0.000 0.532 33 K N 0.417 120.855 120.400 0.064 0.000 2.281 33 K HA -0.193 4.121 4.320 -0.010 0.000 0.203 33 K C 0.623 177.247 176.600 0.040 0.000 1.046 33 K CA 1.135 57.442 56.287 0.033 0.000 0.938 33 K CB 0.125 32.630 32.500 0.008 0.000 0.737 33 K HN 0.578 nan 8.250 nan 0.000 0.458 34 D N -0.019 120.418 120.400 0.063 0.000 2.388 34 D HA 0.122 4.756 4.640 -0.010 0.000 0.221 34 D C -0.598 175.714 176.300 0.020 0.000 1.133 34 D CA 0.000 54.021 54.000 0.034 0.000 0.831 34 D CB 0.212 41.031 40.800 0.031 0.000 0.962 34 D HN -0.029 nan 8.370 nan 0.000 0.502 35 L N 1.221 122.464 121.223 0.033 0.000 2.296 35 L HA 0.443 4.777 4.340 -0.010 0.000 0.286 35 L C -0.169 176.692 176.870 -0.015 0.000 1.023 35 L CA -0.775 54.064 54.840 -0.001 0.000 0.812 35 L CB 1.394 43.461 42.059 0.014 0.000 1.223 35 L HN -0.244 nan 8.230 nan 0.000 0.421 36 K N 4.428 124.801 120.400 -0.045 0.000 2.270 36 K HA 0.548 4.862 4.320 -0.010 0.000 0.255 36 K C -2.641 173.913 176.600 -0.077 0.000 0.936 36 K CA -2.051 54.206 56.287 -0.050 0.000 0.809 36 K CB 2.237 34.709 32.500 -0.047 0.000 1.131 36 K HN 0.215 nan 8.250 nan 0.000 0.427 37 P HA 0.307 nan 4.420 nan 0.000 0.286 37 P C -0.665 176.585 177.300 -0.083 0.000 1.269 37 P CA -0.492 62.556 63.100 -0.086 0.000 0.787 37 P CB 1.114 32.772 31.700 -0.070 0.000 0.920 38 V N 4.084 123.936 119.914 -0.103 0.000 2.888 38 V HA 0.244 4.358 4.120 -0.010 0.000 0.309 38 V C -0.321 175.741 176.094 -0.053 0.000 1.114 38 V CA -0.861 61.392 62.300 -0.078 0.000 0.940 38 V CB 2.370 34.136 31.823 -0.095 0.000 1.021 38 V HN 0.389 nan 8.190 nan 0.000 0.426 39 L N 3.782 125.002 121.223 -0.004 0.000 2.255 39 L HA 0.780 5.114 4.340 -0.010 0.000 0.289 39 L C -0.634 176.292 176.870 0.094 0.000 1.046 39 L CA 0.782 55.655 54.840 0.055 0.000 0.816 39 L CB 0.663 42.750 42.059 0.046 0.000 1.197 39 L HN 0.865 nan 8.230 nan 0.000 0.427 40 D N 1.738 122.251 120.400 0.188 0.000 2.579 40 D HA 0.566 5.200 4.640 -0.010 0.000 0.257 40 D C -1.162 175.364 176.300 0.375 0.000 1.176 40 D CA -0.280 53.869 54.000 0.248 0.000 0.914 40 D CB 2.068 43.003 40.800 0.225 0.000 1.431 40 D HN 0.483 nan 8.370 nan 0.000 0.454 41 S N 0.480 116.355 115.700 0.292 0.000 2.499 41 S HA 0.369 4.833 4.470 -0.010 0.000 0.279 41 S C -0.691 174.008 174.600 0.165 0.000 1.219 41 S CA -0.732 57.585 58.200 0.195 0.000 1.062 41 S CB 0.486 63.746 63.200 0.100 0.000 0.978 41 S HN 0.472 nan 8.310 nan 0.000 0.489 42 Y N 2.730 122.862 120.300 -0.280 0.000 2.369 42 Y HA 0.506 5.051 4.550 -0.008 0.000 0.337 42 Y C 1.257 176.937 175.900 -0.367 0.000 0.961 42 Y CA 0.229 57.927 58.100 -0.671 0.000 1.186 42 Y CB 0.303 37.954 38.460 -1.350 0.000 1.139 42 Y HN 1.110 nan 8.280 nan 0.000 0.494 43 G N 3.521 112.043 108.800 -0.463 0.000 2.779 43 G HA2 -0.328 3.626 3.960 -0.010 0.000 0.230 43 G HA3 -0.328 3.626 3.960 -0.010 0.000 0.230 43 G C 0.244 175.006 174.900 -0.230 0.000 1.243 43 G CA 0.745 45.579 45.100 -0.444 0.000 0.769 43 G HN 0.687 nan 8.290 nan 0.000 0.516 49 S N -0.116 115.582 115.700 -0.004 0.000 2.528 49 S HA 0.212 4.676 4.470 -0.010 0.000 0.219 49 S C 1.274 175.879 174.600 0.008 0.000 0.985 49 S CA 0.298 58.500 58.200 0.003 0.000 0.914 49 S CB 0.277 63.473 63.200 -0.007 0.000 0.776 49 S HN 0.172 nan 8.310 nan 0.000 0.526 50 R N 3.098 123.595 120.500 -0.005 0.000 3.701 50 R HA 0.256 4.590 4.340 -0.010 0.000 0.210 50 R C -0.731 175.604 176.300 0.058 0.000 1.598 50 R CA -0.091 56.009 56.100 -0.001 0.000 1.427 50 R CB -0.667 29.596 30.300 -0.062 0.000 1.339 50 R HN 0.434 nan 8.270 nan 0.000 0.720 51 E N 2.930 123.186 120.200 0.094 0.000 2.316 51 E HA 0.217 4.562 4.350 -0.010 0.000 0.275 51 E C -0.497 176.242 176.600 0.231 0.000 1.029 51 E CA -0.032 56.464 56.400 0.160 0.000 0.871 51 E CB 1.129 30.909 29.700 0.133 0.000 1.022 51 E HN 0.357 nan 8.360 nan 0.000 0.418 52 L N 2.428 123.854 121.223 0.337 0.000 2.465 52 L HA 0.449 4.784 4.340 -0.010 0.000 0.257 52 L C -0.545 176.581 176.870 0.427 0.000 0.988 52 L CA -0.920 54.188 54.840 0.448 0.000 0.827 52 L CB 2.184 44.515 42.059 0.454 0.000 1.397 52 L HN 0.469 nan 8.230 nan 0.000 0.410 53 M N 2.900 122.712 119.600 0.354 0.000 2.249 53 M HA 0.359 4.833 4.480 -0.010 0.000 0.351 53 M C -0.864 175.470 176.300 0.057 0.000 1.180 53 M CA 0.001 55.371 55.300 0.117 0.000 1.127 53 M CB 0.914 33.491 32.600 -0.038 0.000 1.546 53 M HN 0.740 nan 8.290 nan 0.000 0.461 54 N N 4.004 122.604 118.700 -0.166 0.000 2.357 54 N HA 0.538 5.272 4.740 -0.010 0.000 0.284 54 N C -2.127 173.197 175.510 -0.311 0.000 1.236 54 N CA -0.874 51.945 53.050 -0.384 0.000 0.774 54 N CB 1.304 39.148 38.487 -1.072 0.000 1.534 54 N HN 0.707 nan 8.380 nan 0.000 0.478 55 L N 0.910 121.959 121.223 -0.291 0.000 2.276 55 L HA 0.520 4.855 4.340 -0.010 0.000 0.286 55 L C -0.501 176.237 176.870 -0.221 0.000 1.024 55 L CA -0.434 54.284 54.840 -0.203 0.000 0.826 55 L CB 1.479 43.449 42.059 -0.147 0.000 1.211 55 L HN 0.657 nan 8.230 nan 0.000 0.422 56 T N 1.830 116.270 114.554 -0.191 0.000 2.885 56 T HA 0.876 5.220 4.350 -0.010 0.000 0.285 56 T C 0.248 174.887 174.700 -0.102 0.000 1.019 56 T CA -0.174 61.826 62.100 -0.167 0.000 1.010 56 T CB 2.180 70.934 68.868 -0.191 0.000 1.022 56 T HN 0.903 nan 8.240 nan 0.000 0.466 57 G N 1.520 110.272 108.800 -0.081 0.000 2.366 57 G HA2 0.397 4.352 3.960 -0.010 0.000 0.190 57 G HA3 0.397 4.352 3.960 -0.010 0.000 0.190 57 G C -0.713 174.163 174.900 -0.041 0.000 1.299 57 G CA -0.062 45.008 45.100 -0.050 0.000 1.056 57 G HN 1.085 nan 8.290 nan 0.000 0.468 58 T N -1.423 113.117 114.554 -0.023 0.000 2.906 58 T HA 0.774 5.118 4.350 -0.010 0.000 0.295 58 T C -0.215 174.479 174.700 -0.010 0.000 1.075 58 T CA -0.151 61.939 62.100 -0.018 0.000 1.005 58 T CB 1.822 70.688 68.868 -0.003 0.000 1.136 58 T HN 1.635 nan 8.240 nan 0.000 0.498 59 I N -1.125 119.435 120.570 -0.016 0.000 2.608 59 I HA 0.667 4.831 4.170 -0.010 0.000 0.295 59 I C -2.896 173.247 176.117 0.043 0.000 1.049 59 I CA -3.255 58.029 61.300 -0.026 0.000 1.063 59 I CB 2.633 40.536 38.000 -0.161 0.000 1.248 59 I HN 0.357 nan 8.210 nan 0.000 0.424 60 P HA 0.156 nan 4.420 nan 0.000 0.280 60 P C -0.715 176.655 177.300 0.116 0.000 1.300 60 P CA -0.074 63.090 63.100 0.105 0.000 0.785 60 P CB 1.349 33.121 31.700 0.120 0.000 0.874 61 V N 7.024 127.021 119.914 0.138 0.000 2.376 61 V HA 0.285 4.399 4.120 -0.010 0.000 0.287 61 V C -1.989 174.247 176.094 0.236 0.000 1.015 61 V CA -2.141 60.261 62.300 0.170 0.000 0.834 61 V CB 1.876 33.802 31.823 0.172 0.000 1.001 61 V HN 0.491 nan 8.190 nan 0.000 0.428 62 P HA 0.170 nan 4.420 nan 0.000 0.276 62 P C -1.432 176.054 177.300 0.310 0.000 1.243 62 P CA -0.125 63.107 63.100 0.219 0.000 0.768 62 P CB 0.702 32.479 31.700 0.128 0.000 0.856 63 Y N 4.773 125.222 120.300 0.248 0.000 2.349 63 Y HA 0.313 4.859 4.550 -0.007 0.000 0.324 63 Y C 0.542 176.563 175.900 0.203 0.000 1.005 63 Y CA -0.751 57.462 58.100 0.188 0.000 1.240 63 Y CB 0.980 39.489 38.460 0.082 0.000 1.117 63 Y HN 0.434 nan 8.280 nan 0.000 0.463 64 R N 4.322 124.672 120.500 -0.249 0.000 3.267 64 R HA -0.187 4.148 4.340 -0.010 0.000 0.254 64 R C 0.872 177.140 176.300 -0.054 0.000 0.993 64 R CA 0.963 56.920 56.100 -0.238 0.000 0.670 64 R CB -1.728 28.300 30.300 -0.452 0.000 1.125 64 R HN 1.436 nan 8.270 nan 0.000 0.434 65 G N -0.323 108.479 108.800 0.003 0.000 2.198 65 G HA2 -0.352 3.602 3.960 -0.010 0.000 0.260 65 G HA3 -0.352 3.602 3.960 -0.010 0.000 0.260 65 G C -0.391 174.530 174.900 0.035 0.000 1.025 65 G CA 0.595 45.706 45.100 0.019 0.000 0.769 65 G HN 0.565 nan 8.290 nan 0.000 0.507 66 N N -0.793 117.958 118.700 0.086 0.000 2.369 66 N HA 0.551 5.285 4.740 -0.010 0.000 0.287 66 N C -0.721 174.791 175.510 0.003 0.000 1.067 66 N CA -0.446 52.612 53.050 0.014 0.000 0.888 66 N CB 1.616 40.122 38.487 0.031 0.000 1.616 66 N HN 0.057 nan 8.380 nan 0.000 0.482 67 T N 1.840 116.303 114.554 -0.153 0.000 2.771 67 T HA 0.404 4.749 4.350 -0.010 0.000 0.291 67 T C -0.912 173.606 174.700 -0.303 0.000 0.954 67 T CA 0.014 62.064 62.100 -0.084 0.000 1.045 67 T CB 0.023 68.872 68.868 -0.033 0.000 0.917 67 T HN 0.227 nan 8.240 nan 0.000 0.484 68 Y N 1.711 122.041 120.300 0.050 0.000 2.429 68 Y HA 0.383 4.920 4.550 -0.021 0.000 0.342 68 Y C 0.709 176.608 175.900 -0.001 0.000 1.004 68 Y CA -1.399 56.710 58.100 0.015 0.000 1.075 68 Y CB 1.210 39.662 38.460 -0.013 0.000 1.214 68 Y HN 0.475 nan 8.280 nan 0.000 0.455 69 N N 3.630 122.396 118.700 0.110 0.000 2.767 69 N HA 0.186 4.920 4.740 -0.010 0.000 0.238 69 N C -0.855 174.672 175.510 0.029 0.000 1.083 69 N CA -0.105 52.978 53.050 0.055 0.000 0.964 69 N CB 0.526 39.031 38.487 0.028 0.000 1.252 69 N HN 0.451 nan 8.380 nan 0.000 0.512 70 I N 3.662 124.238 120.570 0.009 0.000 2.517 70 I HA 0.111 4.276 4.170 -0.010 0.000 0.285 70 I C -1.818 174.262 176.117 -0.062 0.000 1.106 70 I CA -2.223 59.037 61.300 -0.067 0.000 1.402 70 I CB 0.150 38.077 38.000 -0.121 0.000 1.399 70 I HN 0.085 nan 8.210 nan 0.000 0.535 71 P HA 0.354 nan 4.420 nan 0.000 0.282 71 P C -0.630 176.637 177.300 -0.055 0.000 1.274 71 P CA -0.090 62.977 63.100 -0.055 0.000 0.770 71 P CB 1.047 32.719 31.700 -0.048 0.000 0.867 72 I N 0.739 121.284 120.570 -0.042 0.000 3.174 72 I HA 0.775 4.939 4.170 -0.010 0.000 0.313 72 I C -1.398 174.691 176.117 -0.048 0.000 1.155 72 I CA -1.302 59.987 61.300 -0.019 0.000 0.977 72 I CB 2.396 40.395 38.000 -0.002 0.000 1.248 72 I HN 0.335 nan 8.210 nan 0.000 0.453 73 C N 4.010 123.291 119.300 -0.031 0.000 2.516 73 C HA 0.663 5.117 4.460 -0.010 0.000 0.338 73 C C -1.031 173.878 174.990 -0.136 0.000 1.132 73 C CA -0.449 58.480 59.018 -0.149 0.000 1.310 73 C CB 0.667 28.294 27.740 -0.187 0.000 1.898 73 C HN 0.748 nan 8.230 nan 0.000 0.452 74 L N 5.429 126.511 121.223 -0.235 0.000 2.318 74 L HA 0.447 4.781 4.340 -0.010 0.000 0.277 74 L C -0.849 175.888 176.870 -0.223 0.000 1.008 74 L CA -0.263 54.480 54.840 -0.163 0.000 0.846 74 L CB 0.822 42.802 42.059 -0.131 0.000 1.220 74 L HN 0.674 nan 8.230 nan 0.000 0.423 75 W N 4.694 125.919 121.300 -0.125 0.000 2.335 75 W HA 0.432 5.093 4.660 0.002 0.000 0.306 75 W C -0.257 176.193 176.519 -0.116 0.000 1.216 75 W CA -0.322 56.930 57.345 -0.155 0.000 1.237 75 W CB 0.803 30.071 29.460 -0.319 0.000 1.243 75 W HN 0.273 nan 8.180 nan 0.000 0.493 76 L N 5.763 127.095 121.223 0.181 0.000 2.257 76 L HA 0.351 4.685 4.340 -0.010 0.000 0.290 76 L C 0.295 177.314 176.870 0.250 0.000 1.044 76 L CA -0.776 54.152 54.840 0.146 0.000 0.810 76 L CB 0.091 42.191 42.059 0.068 0.000 1.193 76 L HN 0.286 nan 8.230 nan 0.000 0.425 77 L N 2.755 124.065 121.223 0.144 0.000 2.472 77 L HA 0.048 4.382 4.340 -0.010 0.000 0.260 77 L C 1.481 178.196 176.870 -0.259 0.000 1.209 77 L CA -0.400 54.437 54.840 -0.004 0.000 0.817 77 L CB 0.525 42.585 42.059 0.001 0.000 1.106 77 L HN 0.687 nan 8.230 nan 0.000 0.479 78 D N -0.868 119.201 120.400 -0.552 0.000 2.392 78 D HA -0.128 4.506 4.640 -0.010 0.000 0.228 78 D C 1.149 177.253 176.300 -0.327 0.000 1.003 78 D CA 1.086 54.502 54.000 -0.974 0.000 0.917 78 D CB -0.299 40.114 40.800 -0.643 0.000 0.890 78 D HN 0.736 nan 8.370 nan 0.000 0.532 79 T N -3.728 110.798 114.554 -0.047 0.000 3.092 79 T HA 0.059 4.404 4.350 -0.010 0.000 0.258 79 T C 0.385 175.313 174.700 0.381 0.000 1.031 79 T CA -0.810 61.425 62.100 0.226 0.000 0.925 79 T CB -0.698 68.270 68.868 0.167 0.000 1.036 79 T HN 0.090 nan 8.240 nan 0.000 0.544 80 Y N 4.347 124.786 120.300 0.233 0.000 2.597 80 Y HA 0.262 4.809 4.550 -0.006 0.000 0.336 80 Y C -1.690 174.404 175.900 0.323 0.000 1.216 80 Y CA -1.773 56.457 58.100 0.217 0.000 1.463 80 Y CB 1.218 39.801 38.460 0.206 0.000 1.303 80 Y HN -0.024 nan 8.280 nan 0.000 0.576 81 P HA -0.008 nan 4.420 nan 0.000 0.261 81 P C 0.109 177.085 177.300 -0.540 0.000 1.352 81 P CA 0.775 63.112 63.100 -1.273 0.000 0.891 81 P CB -0.052 31.013 31.700 -1.057 0.000 1.383 82 Y N -0.123 119.965 120.300 -0.353 0.000 2.457 82 Y HA 0.062 4.607 4.550 -0.010 0.000 0.292 82 Y C 1.061 176.971 175.900 0.017 0.000 1.125 82 Y CA 0.576 58.582 58.100 -0.157 0.000 1.254 82 Y CB -0.045 38.242 38.460 -0.287 0.000 1.012 82 Y HN 0.002 nan 8.280 nan 0.000 0.555 83 N N 0.155 118.873 118.700 0.029 0.000 2.272 83 N HA 0.261 4.995 4.740 -0.010 0.000 0.305 83 N C -2.891 172.316 175.510 -0.504 0.000 1.103 83 N CA -2.064 50.929 53.050 -0.095 0.000 0.791 83 N CB 1.669 40.143 38.487 -0.021 0.000 1.356 83 N HN -0.201 nan 8.380 nan 0.000 0.486 84 P HA 0.233 nan 4.420 nan 0.000 0.274 84 P C -2.588 174.376 177.300 -0.562 0.000 1.237 84 P CA -0.834 61.505 63.100 -1.269 0.000 0.793 84 P CB 0.128 31.383 31.700 -0.741 0.000 0.977 85 P HA 0.246 nan 4.420 nan 0.000 0.276 85 P C -0.366 176.847 177.300 -0.146 0.000 1.252 85 P CA -0.120 62.868 63.100 -0.186 0.000 0.802 85 P CB 0.622 32.224 31.700 -0.164 0.000 1.035 86 I N 1.437 121.976 120.570 -0.052 0.000 2.321 86 I HA 0.200 4.364 4.170 -0.010 0.000 0.291 86 I C 0.231 176.298 176.117 -0.082 0.000 0.998 86 I CA -0.549 60.692 61.300 -0.097 0.000 1.227 86 I CB 0.271 38.253 38.000 -0.030 0.000 1.368 86 I HN 0.303 nan 8.210 nan 0.000 0.466 87 C N 6.773 125.915 119.300 -0.263 0.000 2.411 87 C HA 0.728 5.182 4.460 -0.010 0.000 0.330 87 C C -0.187 174.560 174.990 -0.404 0.000 1.224 87 C CA -0.711 58.192 59.018 -0.192 0.000 1.770 87 C CB 0.816 28.499 27.740 -0.094 0.000 2.297 87 C HN 0.538 nan 8.230 nan 0.000 0.507 88 F N 0.587 120.567 119.950 0.050 0.000 2.588 88 F HA 0.602 5.121 4.527 -0.014 0.000 0.314 88 F C -0.069 175.741 175.800 0.017 0.000 1.069 88 F CA -0.874 57.161 58.000 0.058 0.000 0.931 88 F CB 1.412 40.465 39.000 0.088 0.000 1.260 88 F HN 0.241 nan 8.300 nan 0.000 0.465 89 V N 2.782 122.820 119.914 0.208 0.000 2.481 89 V HA 0.366 4.480 4.120 -0.010 0.000 0.286 89 V C -0.339 175.798 176.094 0.073 0.000 1.042 89 V CA -0.897 61.430 62.300 0.045 0.000 0.928 89 V CB 1.435 33.211 31.823 -0.077 0.000 0.986 89 V HN 0.478 nan 8.190 nan 0.000 0.462 90 K N 5.755 126.165 120.400 0.016 0.000 2.484 90 K HA 0.358 4.672 4.320 -0.010 0.000 0.226 90 K C -2.579 174.009 176.600 -0.020 0.000 1.031 90 K CA -1.799 54.491 56.287 0.005 0.000 1.026 90 K CB 1.188 33.682 32.500 -0.009 0.000 1.412 90 K HN 0.432 nan 8.250 nan 0.000 0.492 91 P HA -0.034 nan 4.420 nan 0.000 0.268 91 P C 0.221 177.512 177.300 -0.016 0.000 1.205 91 P CA 0.115 63.199 63.100 -0.026 0.000 0.771 91 P CB 0.661 32.350 31.700 -0.018 0.000 0.858 92 T N -1.671 112.873 114.554 -0.016 0.000 2.867 92 T HA 0.172 4.516 4.350 -0.010 0.000 0.286 92 T C 1.569 176.268 174.700 -0.002 0.000 1.022 92 T CA 0.040 62.135 62.100 -0.009 0.000 0.933 92 T CB -0.228 68.635 68.868 -0.007 0.000 1.280 92 T HN 0.405 nan 8.240 nan 0.000 0.566 93 S N -0.232 115.469 115.700 0.001 0.000 2.507 93 S HA -0.067 4.397 4.470 -0.010 0.000 0.235 93 S C 1.793 176.398 174.600 0.009 0.000 0.988 93 S CA 0.697 58.900 58.200 0.005 0.000 0.944 93 S CB -0.949 62.254 63.200 0.005 0.000 0.762 93 S HN 0.915 nan 8.310 nan 0.000 0.526 94 S N 0.949 116.655 115.700 0.010 0.000 2.577 94 S HA 0.455 4.919 4.470 -0.010 0.000 0.219 94 S C 0.411 175.023 174.600 0.020 0.000 0.962 94 S CA -0.641 57.568 58.200 0.016 0.000 0.921 94 S CB -0.659 62.553 63.200 0.020 0.000 0.789 94 S HN 0.769 nan 8.310 nan 0.000 0.497 95 M N -0.198 119.409 119.600 0.012 0.000 2.716 95 M HA 0.713 5.187 4.480 -0.010 0.000 0.278 95 M C -1.248 175.060 176.300 0.014 0.000 1.281 95 M CA -0.832 54.476 55.300 0.013 0.000 0.814 95 M CB 1.782 34.373 32.600 -0.015 0.000 1.719 95 M HN 0.032 nan 8.290 nan 0.000 0.457 96 T N -1.186 113.384 114.554 0.026 0.000 2.900 96 T HA 0.684 5.028 4.350 -0.010 0.000 0.295 96 T C -0.465 174.252 174.700 0.028 0.000 1.044 96 T CA -0.759 61.360 62.100 0.031 0.000 0.995 96 T CB 1.423 70.319 68.868 0.046 0.000 1.072 96 T HN 0.675 nan 8.240 nan 0.000 0.473 97 I N 2.080 122.664 120.570 0.022 0.000 2.618 97 I HA 0.217 4.381 4.170 -0.010 0.000 0.284 97 I C 0.512 176.659 176.117 0.050 0.000 1.146 97 I CA -0.339 60.971 61.300 0.016 0.000 1.425 97 I CB 0.732 38.753 38.000 0.035 0.000 1.383 97 I HN 0.547 nan 8.210 nan 0.000 0.562 98 K N 5.722 126.153 120.400 0.050 0.000 2.244 98 K HA 0.204 4.518 4.320 -0.010 0.000 0.263 98 K C -0.522 176.122 176.600 0.073 0.000 1.103 98 K CA -0.294 56.062 56.287 0.115 0.000 0.966 98 K CB 0.191 32.830 32.500 0.231 0.000 1.429 98 K HN 0.501 nan 8.250 nan 0.000 0.434 99 T N 2.075 116.665 114.554 0.060 0.000 2.902 99 T HA 0.456 4.800 4.350 -0.010 0.000 0.301 99 T C 0.396 175.116 174.700 0.033 0.000 1.012 99 T CA 0.518 62.646 62.100 0.045 0.000 1.151 99 T CB 0.901 69.788 68.868 0.032 0.000 0.946 99 T HN 0.765 nan 8.240 nan 0.000 0.542 100 G N 1.734 110.546 108.800 0.019 0.000 2.588 100 G HA2 0.300 4.254 3.960 -0.010 0.000 0.281 100 G HA3 0.300 4.254 3.960 -0.010 0.000 0.281 100 G C 0.499 175.357 174.900 -0.070 0.000 1.223 100 G CA -0.459 44.636 45.100 -0.007 0.000 0.871 100 G HN 0.527 nan 8.290 nan 0.000 0.492 101 K N -0.729 119.599 120.400 -0.120 0.000 2.044 101 K HA -0.142 4.172 4.320 -0.010 0.000 0.210 101 K C 1.359 177.737 176.600 -0.371 0.000 1.049 101 K CA 1.929 58.034 56.287 -0.303 0.000 0.927 101 K CB -0.193 32.048 32.500 -0.432 0.000 0.713 101 K HN 0.489 nan 8.250 nan 0.000 0.443 102 H N -1.151 117.974 119.070 0.090 0.000 2.594 102 H HA 0.230 4.780 4.556 -0.010 0.000 0.279 102 H C -0.737 174.751 175.328 0.267 0.000 1.042 102 H CA 0.019 56.176 56.048 0.181 0.000 1.177 102 H CB 0.723 30.609 29.762 0.207 0.000 1.524 102 H HN -0.096 nan 8.280 nan 0.000 0.537 103 V N 2.289 122.351 119.914 0.247 0.000 2.711 103 V HA 0.096 4.210 4.120 -0.010 0.000 0.304 103 V C -0.364 175.822 176.094 0.153 0.000 1.097 103 V CA -1.129 61.322 62.300 0.252 0.000 0.906 103 V CB 2.586 34.508 31.823 0.166 0.000 1.015 103 V HN 0.251 nan 8.190 nan 0.000 0.427 104 D N 3.890 124.433 120.400 0.237 0.000 2.529 104 D HA 0.565 5.199 4.640 -0.010 0.000 0.273 104 D C 1.335 177.720 176.300 0.141 0.000 1.197 104 D CA 0.008 54.095 54.000 0.145 0.000 1.070 104 D CB 1.347 42.273 40.800 0.211 0.000 1.134 104 D HN 0.524 nan 8.370 nan 0.000 0.590 105 A N -0.151 122.733 122.820 0.108 0.000 1.986 105 A HA -0.227 4.087 4.320 -0.010 0.000 0.220 105 A C 1.596 179.252 177.584 0.121 0.000 1.171 105 A CA 1.386 53.479 52.037 0.094 0.000 0.640 105 A CB -0.797 18.245 19.000 0.070 0.000 0.811 105 A HN 0.585 nan 8.150 nan 0.000 0.451 106 N N -1.040 117.765 118.700 0.175 0.000 2.398 106 N HA 0.146 4.880 4.740 -0.010 0.000 0.188 106 N C 1.131 176.814 175.510 0.288 0.000 1.122 106 N CA 1.012 54.187 53.050 0.208 0.000 0.866 106 N CB 0.398 39.038 38.487 0.254 0.000 0.970 106 N HN 0.673 nan 8.380 nan 0.000 0.462 107 G N 1.206 110.164 108.800 0.264 0.000 2.157 107 G HA2 -0.311 3.643 3.960 -0.010 0.000 0.248 107 G HA3 -0.311 3.643 3.960 -0.010 0.000 0.248 107 G C 0.151 175.256 174.900 0.341 0.000 0.979 107 G CA 0.110 45.376 45.100 0.275 0.000 0.650 107 G HN 0.415 nan 8.290 nan 0.000 0.529 108 K N 0.569 121.149 120.400 0.300 0.000 2.350 108 K HA 0.528 4.842 4.320 -0.010 0.000 0.279 108 K C 0.597 177.195 176.600 -0.005 0.000 1.027 108 K CA -0.510 55.695 56.287 -0.137 0.000 0.969 108 K CB 0.170 32.550 32.500 -0.199 0.000 0.954 108 K HN 0.264 nan 8.250 nan 0.000 0.474 109 I N 4.784 125.261 120.570 -0.155 0.000 2.396 109 I HA 0.142 4.306 4.170 -0.010 0.000 0.292 109 I C -0.810 175.275 176.117 -0.054 0.000 0.999 109 I CA -0.693 60.650 61.300 0.071 0.000 1.310 109 I CB 0.612 38.679 38.000 0.112 0.000 1.404 109 I HN 0.523 nan 8.210 nan 0.000 0.496 110 Y N 6.606 126.978 120.300 0.119 0.000 2.331 110 Y HA 0.700 5.244 4.550 -0.011 0.000 0.334 110 Y C -0.406 175.622 175.900 0.214 0.000 0.960 110 Y CA -0.677 57.500 58.100 0.128 0.000 1.130 110 Y CB 1.422 39.942 38.460 0.100 0.000 1.164 110 Y HN 0.295 nan 8.280 nan 0.000 0.458 111 L N 4.861 126.251 121.223 0.279 0.000 2.466 111 L HA 0.429 4.763 4.340 -0.010 0.000 0.258 111 L C -2.043 174.972 176.870 0.242 0.000 0.973 111 L CA -2.014 52.952 54.840 0.209 0.000 0.826 111 L CB 2.888 44.986 42.059 0.066 0.000 1.372 111 L HN 0.265 nan 8.230 nan 0.000 0.409 112 P HA -0.204 nan 4.420 nan 0.000 0.216 112 P C 1.261 178.706 177.300 0.241 0.000 1.150 112 P CA 1.212 64.448 63.100 0.227 0.000 0.843 112 P CB 0.111 31.914 31.700 0.172 0.000 0.787 113 Y N -0.130 120.233 120.300 0.106 0.000 2.207 113 Y HA -0.192 4.353 4.550 -0.008 0.000 0.287 113 Y C 2.034 178.084 175.900 0.250 0.000 1.156 113 Y CA 1.472 59.639 58.100 0.112 0.000 1.182 113 Y CB -0.694 37.806 38.460 0.067 0.000 0.979 113 Y HN -0.158 nan 8.280 nan 0.000 0.521 114 L N -1.703 119.770 121.223 0.417 0.000 2.095 114 L HA -0.176 4.158 4.340 -0.010 0.000 0.204 114 L C 2.373 179.409 176.870 0.277 0.000 1.080 114 L CA 1.411 56.471 54.840 0.366 0.000 0.759 114 L CB -0.718 41.464 42.059 0.205 0.000 0.914 114 L HN 0.204 nan 8.230 nan 0.000 0.439 115 H N 1.171 120.331 119.070 0.151 0.000 2.387 115 H HA -0.211 4.339 4.556 -0.010 0.000 0.299 115 H C 1.761 177.150 175.328 0.101 0.000 1.099 115 H CA 1.988 58.103 56.048 0.113 0.000 1.315 115 H CB 0.197 30.027 29.762 0.114 0.000 1.380 115 H HN 0.524 nan 8.280 nan 0.000 0.513 116 E N -0.911 119.295 120.200 0.010 0.000 2.501 116 E HA -0.042 4.302 4.350 -0.010 0.000 0.200 116 E C 0.043 176.615 176.600 -0.047 0.000 1.016 116 E CA -0.583 55.765 56.400 -0.088 0.000 0.921 116 E CB -0.297 29.367 29.700 -0.060 0.000 1.034 116 E HN 0.313 nan 8.360 nan 0.000 0.468 117 W N 3.709 124.903 121.300 -0.178 0.000 2.484 117 W HA -0.107 4.547 4.660 -0.011 0.000 0.337 117 W C -0.393 176.025 176.519 -0.169 0.000 1.214 117 W CA 1.070 58.294 57.345 -0.201 0.000 1.296 117 W CB 0.399 29.795 29.460 -0.106 0.000 1.174 117 W HN 0.195 nan 8.180 nan 0.000 0.564 118 K N 4.395 124.557 120.400 -0.396 0.000 2.561 118 K HA 0.194 4.508 4.320 -0.010 0.000 0.254 118 K C -1.500 174.874 176.600 -0.377 0.000 0.942 118 K CA -0.916 55.248 56.287 -0.205 0.000 0.818 118 K CB 1.285 33.700 32.500 -0.142 0.000 1.306 118 K HN 0.438 nan 8.250 nan 0.000 0.435 119 H N 3.743 122.592 119.070 -0.368 0.000 2.652 119 H HA 0.241 4.791 4.556 -0.010 0.000 0.349 119 H C -1.659 173.474 175.328 -0.325 0.000 1.099 119 H CA -1.347 54.416 56.048 -0.476 0.000 1.417 119 H CB 1.448 30.700 29.762 -0.850 0.000 1.457 119 H HN 0.560 nan 8.280 nan 0.000 0.568 120 P HA 0.025 nan 4.420 nan 0.000 0.261 120 P C 0.472 177.468 177.300 -0.507 0.000 1.268 120 P CA 0.209 62.724 63.100 -0.974 0.000 0.833 120 P CB 0.712 31.865 31.700 -0.911 0.000 1.231 121 Q N 0.466 120.012 119.800 -0.423 0.000 2.170 121 Q HA 0.005 4.339 4.340 -0.010 0.000 0.203 121 Q C 0.681 176.421 176.000 -0.433 0.000 0.976 121 Q CA 1.105 56.694 55.803 -0.356 0.000 0.858 121 Q CB -0.506 28.040 28.738 -0.320 0.000 0.907 121 Q HN 0.204 nan 8.270 nan 0.000 0.433 122 S N 1.224 116.508 115.700 -0.694 0.000 2.489 122 S HA 0.454 4.918 4.470 -0.010 0.000 0.291 122 S C -0.649 173.465 174.600 -0.810 0.000 1.151 122 S CA -0.842 56.727 58.200 -1.051 0.000 1.082 122 S CB 1.090 63.011 63.200 -2.132 0.000 1.019 122 S HN 0.295 nan 8.310 nan 0.000 0.492 123 D N 0.610 120.815 120.400 -0.326 0.000 2.626 123 D HA 0.305 4.940 4.640 -0.010 0.000 0.278 123 D C 0.621 177.181 176.300 0.433 0.000 1.211 123 D CA -0.915 53.174 54.000 0.148 0.000 0.903 123 D CB 0.065 40.954 40.800 0.148 0.000 1.408 123 D HN 0.301 nan 8.370 nan 0.000 0.454 124 L N -0.266 121.276 121.223 0.532 0.000 2.093 124 L HA -0.050 4.285 4.340 -0.010 0.000 0.208 124 L C 2.301 179.282 176.870 0.185 0.000 1.085 124 L CA 0.798 55.860 54.840 0.369 0.000 0.755 124 L CB -0.448 41.746 42.059 0.226 0.000 0.904 124 L HN 0.363 nan 8.230 nan 0.000 0.435 125 L N -0.426 120.898 121.223 0.168 0.000 2.046 125 L HA -0.143 4.191 4.340 -0.010 0.000 0.208 125 L C 2.675 179.568 176.870 0.040 0.000 1.077 125 L CA 1.448 56.370 54.840 0.137 0.000 0.747 125 L CB -1.133 40.999 42.059 0.122 0.000 0.896 125 L HN 0.327 nan 8.230 nan 0.000 0.432 126 G N 0.125 108.925 108.800 0.001 0.000 2.418 126 G HA2 -0.275 3.679 3.960 -0.010 0.000 0.217 126 G HA3 -0.275 3.679 3.960 -0.010 0.000 0.217 126 G C 1.577 176.153 174.900 -0.541 0.000 1.158 126 G CA 0.711 45.713 45.100 -0.162 0.000 0.771 126 G HN 0.229 nan 8.290 nan 0.000 0.545 127 L N 0.789 121.729 121.223 -0.472 0.000 2.017 127 L HA 0.040 4.374 4.340 -0.010 0.000 0.208 127 L C 2.640 179.315 176.870 -0.325 0.000 1.073 127 L CA 1.513 56.057 54.840 -0.493 0.000 0.745 127 L CB -0.417 41.705 42.059 0.105 0.000 0.894 127 L HN 0.265 nan 8.230 nan 0.000 0.432 128 I N -0.770 119.680 120.570 -0.200 0.000 2.394 128 I HA -0.288 3.876 4.170 -0.010 0.000 0.251 128 I C 2.591 178.578 176.117 -0.217 0.000 1.136 128 I CA 1.419 62.572 61.300 -0.244 0.000 1.425 128 I CB -0.371 37.415 38.000 -0.356 0.000 1.079 128 I HN 0.508 nan 8.210 nan 0.000 0.425 129 Q N 0.864 120.571 119.800 -0.156 0.000 2.084 129 Q HA -0.184 4.151 4.340 -0.010 0.000 0.202 129 Q C 2.354 178.244 176.000 -0.184 0.000 0.978 129 Q CA 1.803 57.541 55.803 -0.107 0.000 0.844 129 Q CB 0.092 28.782 28.738 -0.080 0.000 0.898 129 Q HN 0.343 nan 8.270 nan 0.000 0.426 130 V N 0.836 120.572 119.914 -0.296 0.000 2.295 130 V HA -0.309 3.806 4.120 -0.010 0.000 0.246 130 V C 2.371 178.241 176.094 -0.374 0.000 1.049 130 V CA 1.995 64.104 62.300 -0.318 0.000 1.024 130 V CB -0.490 31.087 31.823 -0.411 0.000 0.648 130 V HN 0.473 nan 8.190 nan 0.000 0.447 131 M N -0.857 118.476 119.600 -0.445 0.000 2.108 131 M HA -0.203 4.271 4.480 -0.010 0.000 0.261 131 M C 2.144 178.158 176.300 -0.477 0.000 1.066 131 M CA 2.052 56.930 55.300 -0.702 0.000 1.107 131 M CB -0.527 31.763 32.600 -0.517 0.000 1.356 131 M HN 0.276 nan 8.290 nan 0.000 0.406 132 I N -0.665 119.779 120.570 -0.210 0.000 2.226 132 I HA -0.254 3.910 4.170 -0.010 0.000 0.245 132 I C 2.262 178.358 176.117 -0.034 0.000 1.100 132 I CA 1.044 62.313 61.300 -0.050 0.000 1.374 132 I CB -0.373 37.622 38.000 -0.008 0.000 1.057 132 I HN 0.090 nan 8.210 nan 0.000 0.413 133 V N 0.213 120.071 119.914 -0.092 0.000 2.283 133 V HA -0.198 3.917 4.120 -0.010 0.000 0.243 133 V C 2.406 178.464 176.094 -0.059 0.000 1.039 133 V CA 1.403 63.671 62.300 -0.054 0.000 1.016 133 V CB -0.291 31.491 31.823 -0.069 0.000 0.650 133 V HN 0.201 nan 8.190 nan 0.000 0.449 134 V N -0.540 119.264 119.914 -0.184 0.000 2.295 134 V HA -0.217 3.897 4.120 -0.010 0.000 0.246 134 V C 2.255 178.348 176.094 -0.001 0.000 1.049 134 V CA 2.005 64.191 62.300 -0.190 0.000 1.024 134 V CB -0.756 30.780 31.823 -0.479 0.000 0.648 134 V HN 0.439 nan 8.190 nan 0.000 0.447 135 F N 1.367 121.288 119.950 -0.048 0.000 2.407 135 F HA 0.110 4.635 4.527 -0.004 0.000 0.299 135 F C 2.319 178.101 175.800 -0.029 0.000 1.097 135 F CA 0.701 58.666 58.000 -0.059 0.000 1.422 135 F CB -1.503 37.443 39.000 -0.089 0.000 1.067 135 F HN 0.199 nan 8.300 nan 0.000 0.539 136 G N -0.722 108.201 108.800 0.205 0.000 2.448 136 G HA2 -0.248 3.706 3.960 -0.010 0.000 0.218 136 G HA3 -0.248 3.706 3.960 -0.010 0.000 0.218 136 G C 1.294 176.367 174.900 0.288 0.000 1.135 136 G CA 1.001 46.240 45.100 0.232 0.000 0.784 136 G HN 0.367 nan 8.290 nan 0.000 0.543 137 D N -0.304 120.220 120.400 0.207 0.000 2.201 137 D HA 0.039 4.673 4.640 -0.010 0.000 0.209 137 D C 0.736 177.179 176.300 0.238 0.000 0.961 137 D CA 0.478 54.603 54.000 0.207 0.000 0.861 137 D CB 0.192 41.075 40.800 0.139 0.000 0.997 137 D HN 0.306 nan 8.370 nan 0.000 0.486 138 E N 0.363 120.684 120.200 0.202 0.000 2.580 138 E HA 0.275 4.619 4.350 -0.010 0.000 0.248 138 E C -2.534 174.102 176.600 0.060 0.000 1.018 138 E CA -1.892 54.611 56.400 0.170 0.000 0.775 138 E CB 2.129 31.957 29.700 0.214 0.000 1.378 138 E HN 0.115 nan 8.360 nan 0.000 0.401 139 P HA -0.033 nan 4.420 nan 0.000 0.265 139 P C -1.893 175.077 177.300 -0.550 0.000 1.193 139 P CA -0.773 61.973 63.100 -0.590 0.000 0.765 139 P CB 0.417 31.368 31.700 -1.248 0.000 0.823 140 P HA -0.007 nan 4.420 nan 0.000 0.245 140 P C -0.275 176.785 177.300 -0.400 0.000 1.206 140 P CA 0.734 63.547 63.100 -0.480 0.000 0.781 140 P CB 0.449 31.655 31.700 -0.824 0.000 0.994 141 V N -4.121 115.447 119.914 -0.577 0.000 3.087 141 V HA 0.702 4.816 4.120 -0.010 0.000 0.306 141 V C -1.326 174.359 176.094 -0.683 0.000 1.187 141 V CA -1.165 60.885 62.300 -0.417 0.000 0.999 141 V CB 2.059 33.709 31.823 -0.287 0.000 1.049 141 V HN -0.224 nan 8.190 nan 0.000 0.431 142 F N -0.106 119.756 119.950 -0.147 0.000 2.599 142 F HA 0.731 5.256 4.527 -0.004 0.000 0.311 142 F C 0.658 176.407 175.800 -0.083 0.000 1.076 142 F CA -0.489 57.425 58.000 -0.142 0.000 0.937 142 F CB 2.527 41.452 39.000 -0.125 0.000 1.282 142 F HN 0.621 nan 8.300 nan 0.000 0.460 143 S N 1.081 116.867 115.700 0.144 0.000 2.585 143 S HA 0.317 4.781 4.470 -0.010 0.000 0.273 143 S C 0.023 174.672 174.600 0.082 0.000 1.339 143 S CA -0.684 57.569 58.200 0.088 0.000 1.028 143 S CB 0.403 63.656 63.200 0.089 0.000 0.906 143 S HN 0.414 nan 8.310 nan 0.000 0.528 144 R N 2.688 123.220 120.500 0.053 0.000 2.421 144 R HA 0.190 4.524 4.340 -0.010 0.000 0.305 144 R C -1.457 174.861 176.300 0.031 0.000 1.039 144 R CA -0.984 55.138 56.100 0.037 0.000 1.003 144 R CB -0.380 29.936 30.300 0.027 0.000 0.959 144 R HN 0.513 nan 8.270 nan 0.000 0.427 145 P HA 0.000 nan 4.420 nan 0.000 0.216 145 P CA 0.000 63.107 63.100 0.012 0.000 0.800 145 P CB 0.000 31.696 31.700 -0.007 0.000 0.726