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 2vbx_1_A DATA FIRST_RESID 4 DATA SEQUENCE ALDDIDRILV RELAADGRAT LSELATRAGL SVSAVQSRVR RLESRGVVQG DATA SEQUENCE YSARINPEAV GHLLSAFVAI TPLDPSQPDD APARLEHIEE VESCYSVAGE DATA SEQUENCE ESYVLLVRVA SARALEDLLQ RIRTTANVRT RSTIILNTFY SDRQHIP 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.582 177.584 -0.004 0.000 1.274 4 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 4 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 5 L N 3.959 125.179 121.223 -0.005 0.000 2.518 5 L HA 0.317 4.653 4.340 -0.007 0.000 0.262 5 L C -0.565 176.301 176.870 -0.006 0.000 0.982 5 L CA -0.365 54.471 54.840 -0.006 0.000 0.873 5 L CB 1.691 43.743 42.059 -0.011 0.000 1.198 5 L HN 1.045 nan 8.230 nan 0.000 0.427 6 D N 0.222 120.620 120.400 -0.004 0.000 2.414 6 D HA 0.057 4.693 4.640 -0.007 0.000 0.251 6 D C 0.701 176.999 176.300 -0.004 0.000 1.252 6 D CA -0.380 53.618 54.000 -0.003 0.000 0.999 6 D CB 1.098 41.898 40.800 -0.001 0.000 1.093 6 D HN 0.321 nan 8.370 nan 0.000 0.515 7 D N -0.942 119.456 120.400 -0.003 0.000 2.172 7 D HA -0.163 4.473 4.640 -0.007 0.000 0.196 7 D C 1.714 178.013 176.300 -0.001 0.000 0.999 7 D CA 1.390 55.389 54.000 -0.003 0.000 0.856 7 D CB -0.079 40.720 40.800 -0.001 0.000 0.934 7 D HN 0.447 nan 8.370 nan 0.000 0.453 8 I N 0.330 120.901 120.570 0.001 0.000 2.333 8 I HA -0.168 3.998 4.170 -0.007 0.000 0.246 8 I C 1.620 177.740 176.117 0.005 0.000 1.106 8 I CA 0.799 62.101 61.300 0.004 0.000 1.411 8 I CB -0.208 37.795 38.000 0.005 0.000 1.082 8 I HN -0.069 nan 8.210 nan 0.000 0.420 9 D N 1.000 121.402 120.400 0.003 0.000 2.144 9 D HA -0.159 4.477 4.640 -0.007 0.000 0.199 9 D C 2.243 178.543 176.300 -0.000 0.000 0.984 9 D CA 1.078 55.081 54.000 0.004 0.000 0.834 9 D CB -0.223 40.578 40.800 0.001 0.000 0.955 9 D HN 0.176 nan 8.370 nan 0.000 0.465 10 R N 0.149 120.646 120.500 -0.006 0.000 2.096 10 R HA -0.112 4.224 4.340 -0.007 0.000 0.240 10 R C 2.490 178.787 176.300 -0.006 0.000 1.139 10 R CA 1.001 57.094 56.100 -0.012 0.000 0.952 10 R CB -0.346 29.945 30.300 -0.017 0.000 0.854 10 R HN 0.203 nan 8.270 nan 0.000 0.436 11 I N 0.477 121.047 120.570 0.000 0.000 2.264 11 I HA -0.321 3.845 4.170 -0.007 0.000 0.248 11 I C 1.999 178.123 176.117 0.013 0.000 1.111 11 I CA 1.283 62.586 61.300 0.006 0.000 1.382 11 I CB -0.207 37.797 38.000 0.008 0.000 1.060 11 I HN 0.183 nan 8.210 nan 0.000 0.418 12 L N -0.000 121.232 121.223 0.015 0.000 2.027 12 L HA -0.144 4.192 4.340 -0.007 0.000 0.206 12 L C 2.717 179.605 176.870 0.030 0.000 1.074 12 L CA 1.212 56.067 54.840 0.026 0.000 0.745 12 L CB -0.833 41.243 42.059 0.030 0.000 0.898 12 L HN 0.255 nan 8.230 nan 0.000 0.433 13 V N -1.797 118.127 119.914 0.017 0.000 2.427 13 V HA -0.216 3.900 4.120 -0.007 0.000 0.248 13 V C 2.537 178.637 176.094 0.011 0.000 1.051 13 V CA 1.264 63.571 62.300 0.010 0.000 1.048 13 V CB -0.636 31.181 31.823 -0.009 0.000 0.666 13 V HN 0.347 nan 8.190 nan 0.000 0.456 14 R N 0.037 120.541 120.500 0.007 0.000 2.082 14 R HA -0.125 4.211 4.340 -0.007 0.000 0.234 14 R C 2.547 178.863 176.300 0.027 0.000 1.136 14 R CA 2.076 58.184 56.100 0.013 0.000 0.935 14 R CB -0.486 29.821 30.300 0.011 0.000 0.842 14 R HN 0.565 nan 8.270 nan 0.000 0.430 15 E N 0.891 121.109 120.200 0.029 0.000 2.058 15 E HA -0.196 4.150 4.350 -0.007 0.000 0.194 15 E C 2.155 178.785 176.600 0.051 0.000 0.997 15 E CA 1.207 57.629 56.400 0.036 0.000 0.801 15 E CB -0.275 29.445 29.700 0.033 0.000 0.746 15 E HN 0.361 nan 8.360 nan 0.000 0.450 16 L N 0.445 121.705 121.223 0.063 0.000 2.201 16 L HA -0.104 4.232 4.340 -0.007 0.000 0.212 16 L C 2.502 179.422 176.870 0.083 0.000 1.105 16 L CA 0.831 55.731 54.840 0.100 0.000 0.775 16 L CB -0.469 41.682 42.059 0.153 0.000 0.913 16 L HN 0.047 nan 8.230 nan 0.000 0.440 17 A N 0.304 123.153 122.820 0.049 0.000 1.858 17 A HA -0.174 4.142 4.320 -0.007 0.000 0.216 17 A C 2.542 180.156 177.584 0.051 0.000 1.190 17 A CA 1.788 53.849 52.037 0.041 0.000 0.617 17 A CB -0.771 18.248 19.000 0.031 0.000 0.827 17 A HN 0.368 nan 8.150 nan 0.000 0.443 18 A N -1.488 121.361 122.820 0.048 0.000 1.969 18 A HA 0.047 4.363 4.320 -0.007 0.000 0.218 18 A C 0.868 178.481 177.584 0.049 0.000 1.169 18 A CA 1.727 53.791 52.037 0.045 0.000 0.635 18 A CB -0.129 18.893 19.000 0.038 0.000 0.810 18 A HN 0.443 nan 8.150 nan 0.000 0.445 19 D N -2.323 118.111 120.400 0.056 0.000 2.323 19 D HA 0.402 5.038 4.640 -0.007 0.000 0.242 19 D C 0.671 177.018 176.300 0.079 0.000 1.347 19 D CA 0.288 54.322 54.000 0.057 0.000 0.988 19 D CB 0.600 41.424 40.800 0.041 0.000 1.314 19 D HN -0.008 nan 8.370 nan 0.000 0.564 20 G N 2.117 110.980 108.800 0.105 0.000 2.813 20 G HA2 -0.096 3.860 3.960 -0.007 0.000 0.209 20 G HA3 -0.096 3.860 3.960 -0.007 0.000 0.209 20 G C 1.171 176.122 174.900 0.085 0.000 1.150 20 G CA 0.007 45.217 45.100 0.185 0.000 0.785 20 G HN 0.373 nan 8.290 nan 0.000 0.535 21 R N 0.141 120.663 120.500 0.035 0.000 2.334 21 R HA 0.337 4.673 4.340 -0.007 0.000 0.216 21 R C 1.151 177.443 176.300 -0.014 0.000 0.905 21 R CA 0.105 56.196 56.100 -0.015 0.000 1.064 21 R CB 0.314 30.609 30.300 -0.008 0.000 1.046 21 R HN 0.236 nan 8.270 nan 0.000 0.508 22 A N 2.432 125.258 122.820 0.010 0.000 2.589 22 A HA -0.109 4.207 4.320 -0.007 0.000 0.265 22 A C 0.642 178.219 177.584 -0.012 0.000 0.973 22 A CA 0.717 52.760 52.037 0.010 0.000 0.902 22 A CB -0.341 nan 19.000 nan 0.000 0.846 22 A HN 0.369 nan 8.150 nan 0.000 0.489 23 T N 1.651 116.197 114.554 -0.013 0.000 2.913 23 T HA 0.354 4.700 4.350 -0.007 0.000 0.297 23 T C 1.197 175.890 174.700 -0.011 0.000 1.029 23 T CA -0.713 61.376 62.100 -0.019 0.000 1.104 23 T CB 0.646 69.505 68.868 -0.014 0.000 0.964 23 T HN 0.341 nan 8.240 nan 0.000 0.532 24 L N 2.604 123.818 121.223 -0.016 0.000 2.081 24 L HA -0.119 4.217 4.340 -0.007 0.000 0.212 24 L C 3.012 179.881 176.870 -0.002 0.000 1.080 24 L CA 2.323 57.159 54.840 -0.007 0.000 0.754 24 L CB -1.617 40.436 42.059 -0.011 0.000 0.893 24 L HN 1.027 nan 8.230 nan 0.000 0.433 25 S N -1.614 114.083 115.700 -0.004 0.000 2.382 25 S HA -0.172 4.294 4.470 -0.007 0.000 0.228 25 S C 1.777 176.378 174.600 0.001 0.000 1.027 25 S CA 0.999 59.198 58.200 -0.001 0.000 0.991 25 S CB -0.409 62.790 63.200 -0.003 0.000 0.823 25 S HN 0.480 nan 8.310 nan 0.000 0.469 26 E N 1.555 121.755 120.200 0.001 0.000 2.072 26 E HA -0.012 4.334 4.350 -0.007 0.000 0.191 26 E C 2.204 178.808 176.600 0.008 0.000 0.985 26 E CA 1.034 57.436 56.400 0.005 0.000 0.801 26 E CB -0.424 29.279 29.700 0.005 0.000 0.750 26 E HN 0.569 nan 8.360 nan 0.000 0.452 27 L N 0.623 121.851 121.223 0.009 0.000 2.012 27 L HA -0.194 4.142 4.340 -0.007 0.000 0.210 27 L C 2.685 179.562 176.870 0.011 0.000 1.073 27 L CA 1.284 56.133 54.840 0.013 0.000 0.748 27 L CB -0.688 41.382 42.059 0.018 0.000 0.891 27 L HN 0.067 nan 8.230 nan 0.000 0.431 28 A N 0.145 122.970 122.820 0.008 0.000 1.883 28 A HA -0.247 4.069 4.320 -0.007 0.000 0.217 28 A C 2.384 179.972 177.584 0.006 0.000 1.186 28 A CA 2.437 54.478 52.037 0.007 0.000 0.624 28 A CB -1.081 17.922 19.000 0.005 0.000 0.822 28 A HN 0.511 nan 8.150 nan 0.000 0.444 29 T N -3.206 111.351 114.554 0.005 0.000 3.160 29 T HA 0.083 4.429 4.350 -0.007 0.000 0.257 29 T C 1.635 176.338 174.700 0.006 0.000 1.147 29 T CA 0.938 63.041 62.100 0.005 0.000 1.064 29 T CB -0.222 68.648 68.868 0.004 0.000 0.949 29 T HN 0.498 nan 8.240 nan 0.000 0.526 30 R N -0.166 120.339 120.500 0.007 0.000 2.146 30 R HA 0.431 4.767 4.340 -0.007 0.000 0.206 30 R C 2.517 178.822 176.300 0.009 0.000 1.049 30 R CA 0.759 56.864 56.100 0.009 0.000 1.029 30 R CB -0.095 30.212 30.300 0.011 0.000 0.949 30 R HN 0.419 nan 8.270 nan 0.000 0.471 31 A N 0.365 123.191 122.820 0.009 0.000 2.238 31 A HA 0.193 4.509 4.320 -0.007 0.000 0.208 31 A C 1.088 178.676 177.584 0.007 0.000 1.177 31 A CA 0.652 52.694 52.037 0.008 0.000 0.804 31 A CB -0.191 18.815 19.000 0.009 0.000 0.823 31 A HN 0.413 nan 8.150 nan 0.000 0.482 32 G N -0.621 108.183 108.800 0.006 0.000 2.323 32 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.292 32 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.292 32 G C -0.116 174.787 174.900 0.005 0.000 1.040 32 G CA 0.897 46.000 45.100 0.005 0.000 0.942 32 G HN 0.536 nan 8.290 nan 0.000 0.506 33 L N -0.684 120.543 121.223 0.005 0.000 2.230 33 L HA 0.778 5.114 4.340 -0.007 0.000 0.255 33 L C 0.987 177.860 176.870 0.005 0.000 1.039 33 L CA -0.749 54.094 54.840 0.005 0.000 0.846 33 L CB 1.721 43.783 42.059 0.006 0.000 1.419 33 L HN 0.302 nan 8.230 nan 0.000 0.435 34 S N -0.991 114.712 115.700 0.004 0.000 2.580 34 S HA 0.197 4.663 4.470 -0.007 0.000 0.274 34 S C 0.993 175.595 174.600 0.004 0.000 1.329 34 S CA -0.826 57.376 58.200 0.003 0.000 1.036 34 S CB 1.417 64.619 63.200 0.003 0.000 0.919 34 S HN 0.346 nan 8.310 nan 0.000 0.515 35 V N 2.494 122.410 119.914 0.002 0.000 2.660 35 V HA -0.176 3.939 4.120 -0.007 0.000 0.257 35 V C 2.538 178.633 176.094 0.002 0.000 1.088 35 V CA 2.323 64.624 62.300 0.002 0.000 1.106 35 V CB -1.223 30.599 31.823 -0.001 0.000 0.686 35 V HN 0.971 nan 8.190 nan 0.000 0.481 36 S N -0.619 115.082 115.700 0.002 0.000 2.406 36 S HA 0.027 4.493 4.470 -0.007 0.000 0.224 36 S C 2.216 176.819 174.600 0.005 0.000 1.030 36 S CA 1.019 59.221 58.200 0.003 0.000 0.958 36 S CB -0.177 63.025 63.200 0.003 0.000 0.811 36 S HN 0.651 nan 8.310 nan 0.000 0.489 37 A N 1.041 123.864 122.820 0.006 0.000 1.902 37 A HA -0.052 4.264 4.320 -0.007 0.000 0.217 37 A C 2.275 179.865 177.584 0.009 0.000 1.181 37 A CA 1.422 53.464 52.037 0.007 0.000 0.623 37 A CB -0.934 18.070 19.000 0.006 0.000 0.818 37 A HN 0.332 nan 8.150 nan 0.000 0.443 38 V N -0.143 119.777 119.914 0.009 0.000 2.295 38 V HA -0.338 3.778 4.120 -0.007 0.000 0.246 38 V C 2.747 178.850 176.094 0.015 0.000 1.049 38 V CA 2.482 64.790 62.300 0.013 0.000 1.024 38 V CB -0.718 31.112 31.823 0.011 0.000 0.648 38 V HN 0.788 nan 8.190 nan 0.000 0.447 39 Q N -0.550 119.256 119.800 0.011 0.000 2.030 39 Q HA -0.245 4.091 4.340 -0.007 0.000 0.204 39 Q C 2.487 178.498 176.000 0.017 0.000 0.986 39 Q CA 2.366 58.176 55.803 0.011 0.000 0.843 39 Q CB -0.342 28.399 28.738 0.005 0.000 0.904 39 Q HN 0.580 nan 8.270 nan 0.000 0.420 40 S N -0.303 115.406 115.700 0.014 0.000 2.377 40 S HA -0.246 4.220 4.470 -0.007 0.000 0.224 40 S C 1.880 176.492 174.600 0.019 0.000 1.042 40 S CA 1.587 59.796 58.200 0.015 0.000 1.086 40 S CB -0.225 62.982 63.200 0.011 0.000 0.995 40 S HN 0.381 nan 8.310 nan 0.000 0.428 41 R N 0.302 120.813 120.500 0.018 0.000 2.094 41 R HA -0.098 4.238 4.340 -0.007 0.000 0.239 41 R C 2.296 178.615 176.300 0.030 0.000 1.137 41 R CA 1.593 57.705 56.100 0.021 0.000 0.943 41 R CB -1.423 28.888 30.300 0.018 0.000 0.850 41 R HN 0.402 nan 8.270 nan 0.000 0.433 42 V N 1.221 121.159 119.914 0.040 0.000 2.287 42 V HA -0.272 3.844 4.120 -0.007 0.000 0.248 42 V C 2.587 178.722 176.094 0.068 0.000 1.053 42 V CA 1.882 64.221 62.300 0.065 0.000 1.027 42 V CB -0.508 31.362 31.823 0.078 0.000 0.646 42 V HN 0.320 nan 8.190 nan 0.000 0.447 43 R N -0.922 119.609 120.500 0.051 0.000 2.120 43 R HA -0.120 4.216 4.340 -0.007 0.000 0.234 43 R C 2.610 178.931 176.300 0.035 0.000 1.123 43 R CA 1.228 57.355 56.100 0.046 0.000 0.975 43 R CB -0.251 30.069 30.300 0.032 0.000 0.866 43 R HN 0.360 nan 8.270 nan 0.000 0.446 44 R N 0.238 120.754 120.500 0.027 0.000 2.062 44 R HA -0.090 4.246 4.340 -0.007 0.000 0.229 44 R C 2.066 178.377 176.300 0.018 0.000 1.128 44 R CA 0.950 57.061 56.100 0.020 0.000 0.960 44 R CB -0.443 29.866 30.300 0.015 0.000 0.855 44 R HN 0.115 nan 8.270 nan 0.000 0.432 45 L N 1.801 123.036 121.223 0.020 0.000 2.030 45 L HA -0.259 4.077 4.340 -0.007 0.000 0.222 45 L C 2.052 178.929 176.870 0.011 0.000 1.082 45 L CA 1.913 56.762 54.840 0.015 0.000 0.785 45 L CB -0.926 41.148 42.059 0.025 0.000 0.895 45 L HN 0.264 nan 8.230 nan 0.000 0.439 46 E N -1.549 118.669 120.200 0.030 0.000 2.204 46 E HA -0.144 4.202 4.350 -0.007 0.000 0.194 46 E C 2.069 178.679 176.600 0.017 0.000 0.989 46 E CA 1.298 57.714 56.400 0.027 0.000 0.824 46 E CB -0.070 29.674 29.700 0.074 0.000 0.756 46 E HN 0.656 nan 8.360 nan 0.000 0.477 47 S N -0.145 115.565 115.700 0.018 0.000 2.497 47 S HA 0.123 4.589 4.470 -0.007 0.000 0.221 47 S C 1.188 175.793 174.600 0.007 0.000 1.037 47 S CA -0.488 57.720 58.200 0.014 0.000 0.920 47 S CB 0.241 63.450 63.200 0.016 0.000 0.800 47 S HN -0.043 nan 8.310 nan 0.000 0.505 48 R N 0.685 121.189 120.500 0.006 0.000 3.073 48 R HA 0.263 4.599 4.340 -0.007 0.000 0.290 48 R C 1.088 177.387 176.300 -0.002 0.000 1.130 48 R CA 0.683 56.784 56.100 0.002 0.000 1.186 48 R CB -0.344 29.957 30.300 0.001 0.000 1.166 48 R HN 0.438 nan 8.270 nan 0.000 0.563 49 G N -0.475 108.322 108.800 -0.006 0.000 3.707 49 G HA2 0.205 4.161 3.960 -0.007 0.000 0.286 49 G HA3 0.205 4.161 3.960 -0.007 0.000 0.286 49 G C 0.832 175.719 174.900 -0.022 0.000 1.112 49 G CA -0.346 44.747 45.100 -0.012 0.000 0.861 49 G HN 0.258 nan 8.290 nan 0.000 0.534 50 V N -0.181 119.719 119.914 -0.023 0.000 2.809 50 V HA 0.017 4.133 4.120 -0.007 0.000 0.256 50 V C 0.897 176.957 176.094 -0.057 0.000 1.080 50 V CA 0.905 63.186 62.300 -0.031 0.000 1.102 50 V CB 0.092 31.902 31.823 -0.022 0.000 0.705 50 V HN 0.137 nan 8.190 nan 0.000 0.475 51 V N 0.809 120.675 119.914 -0.080 0.000 2.447 51 V HA 0.274 4.390 4.120 -0.007 0.000 0.292 51 V C 0.394 176.384 176.094 -0.173 0.000 1.021 51 V CA -0.413 61.788 62.300 -0.166 0.000 0.850 51 V CB 1.786 33.488 31.823 -0.202 0.000 1.005 51 V HN 0.392 nan 8.190 nan 0.000 0.426 52 Q N 3.448 123.141 119.800 -0.178 0.000 2.384 52 Q HA 0.477 4.813 4.340 -0.007 0.000 0.207 52 Q C 0.851 176.775 176.000 -0.128 0.000 0.904 52 Q CA 0.562 56.298 55.803 -0.112 0.000 0.933 52 Q CB 1.660 30.355 28.738 -0.071 0.000 1.077 52 Q HN 0.895 nan 8.270 nan 0.000 0.522 53 G N 0.155 108.799 108.800 -0.260 0.000 2.343 53 G HA2 0.245 4.201 3.960 -0.007 0.000 0.289 53 G HA3 0.245 4.201 3.960 -0.007 0.000 0.289 53 G C -2.183 172.502 174.900 -0.358 0.000 1.295 53 G CA -0.984 43.995 45.100 -0.201 0.000 0.869 53 G HN 0.063 nan 8.290 nan 0.000 0.522 54 Y N 0.013 120.320 120.300 0.011 0.000 2.442 54 Y HA 0.776 5.322 4.550 -0.006 0.000 0.344 54 Y C 0.639 176.547 175.900 0.014 0.000 0.976 54 Y CA 0.170 58.277 58.100 0.013 0.000 1.040 54 Y CB 2.305 40.772 38.460 0.011 0.000 1.228 54 Y HN 1.201 nan 8.280 nan 0.000 0.451 55 S N 1.269 117.056 115.700 0.146 0.000 2.546 55 S HA 0.840 5.306 4.470 -0.007 0.000 0.274 55 S C -0.662 173.987 174.600 0.081 0.000 1.121 55 S CA -0.814 57.441 58.200 0.093 0.000 0.887 55 S CB 1.002 64.237 63.200 0.058 0.000 1.094 55 S HN 0.886 nan 8.310 nan 0.000 0.474 56 A N 0.982 123.840 122.820 0.063 0.000 2.440 56 A HA 0.655 4.971 4.320 -0.007 0.000 0.251 56 A C 0.819 178.430 177.584 0.046 0.000 1.089 56 A CA 0.218 52.285 52.037 0.049 0.000 0.779 56 A CB -0.378 18.644 19.000 0.038 0.000 1.022 56 A HN 1.815 nan 8.150 nan 0.000 0.492 57 R N 3.518 124.045 120.500 0.045 0.000 2.308 57 R HA 0.456 4.792 4.340 -0.007 0.000 0.325 57 R C -0.114 176.207 176.300 0.036 0.000 1.161 57 R CA -0.332 55.793 56.100 0.042 0.000 1.022 57 R CB -0.694 29.634 30.300 0.047 0.000 1.091 57 R HN 0.652 nan 8.270 nan 0.000 0.497 58 I N 1.879 122.469 120.570 0.034 0.000 2.529 58 I HA 0.081 4.247 4.170 -0.007 0.000 0.284 58 I C 0.418 176.552 176.117 0.029 0.000 1.082 58 I CA -0.872 60.446 61.300 0.029 0.000 1.406 58 I CB 1.077 39.095 38.000 0.030 0.000 1.405 58 I HN 0.670 nan 8.210 nan 0.000 0.548 59 N N 8.898 127.610 118.700 0.020 0.000 2.408 59 N HA 0.233 4.969 4.740 -0.007 0.000 0.257 59 N C -1.842 173.679 175.510 0.019 0.000 1.064 59 N CA -1.626 51.434 53.050 0.016 0.000 0.952 59 N CB 1.232 39.723 38.487 0.007 0.000 1.093 59 N HN 0.247 nan 8.380 nan 0.000 0.490 60 P HA -0.036 nan 4.420 nan 0.000 0.222 60 P C 0.527 177.853 177.300 0.043 0.000 1.153 60 P CA 1.004 64.149 63.100 0.074 0.000 0.798 60 P CB 0.433 32.190 31.700 0.095 0.000 0.796 61 E N 0.520 120.729 120.200 0.015 0.000 2.038 61 E HA -0.186 4.160 4.350 -0.007 0.000 0.195 61 E C 2.240 178.824 176.600 -0.027 0.000 1.000 61 E CA 1.538 57.935 56.400 -0.005 0.000 0.803 61 E CB -0.793 28.899 29.700 -0.014 0.000 0.750 61 E HN 0.128 nan 8.360 nan 0.000 0.448 62 A N 0.942 123.747 122.820 -0.025 0.000 1.958 62 A HA -0.204 4.112 4.320 -0.007 0.000 0.221 62 A C 2.324 179.873 177.584 -0.057 0.000 1.178 62 A CA 1.913 53.930 52.037 -0.033 0.000 0.642 62 A CB -0.789 18.198 19.000 -0.021 0.000 0.816 62 A HN 0.277 nan 8.150 nan 0.000 0.453 63 V N -4.395 115.468 119.914 -0.084 0.000 3.421 63 V HA 0.592 4.707 4.120 -0.007 0.000 0.316 63 V C 1.163 177.109 176.094 -0.247 0.000 1.347 63 V CA 0.716 62.931 62.300 -0.141 0.000 1.183 63 V CB -0.754 30.989 31.823 -0.133 0.000 1.092 63 V HN 1.557 nan 8.190 nan 0.000 0.433 64 G N 0.392 109.079 108.800 -0.189 0.000 2.176 64 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.232 64 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.232 64 G C -0.014 174.792 174.900 -0.157 0.000 0.986 64 G CA 0.183 45.168 45.100 -0.192 0.000 0.643 64 G HN 0.676 nan 8.290 nan 0.000 0.522 65 H N 0.936 119.992 119.070 -0.025 0.000 2.982 65 H HA 0.455 5.008 4.556 -0.006 0.000 0.261 65 H C 1.683 176.989 175.328 -0.037 0.000 1.603 65 H CA -0.259 55.770 56.048 -0.031 0.000 1.398 65 H CB 0.067 29.808 29.762 -0.035 0.000 1.693 65 H HN 0.291 nan 8.280 nan 0.000 0.535 66 L N 2.064 123.330 121.223 0.072 0.000 2.554 66 L HA 0.066 4.402 4.340 -0.007 0.000 0.226 66 L C 0.451 177.324 176.870 0.006 0.000 1.137 66 L CA 0.532 55.386 54.840 0.023 0.000 0.863 66 L CB 0.271 42.334 42.059 0.006 0.000 0.985 66 L HN 0.207 nan 8.230 nan 0.000 0.451 67 L N -1.180 120.048 121.223 0.008 0.000 2.410 67 L HA 0.514 4.850 4.340 -0.007 0.000 0.270 67 L C -0.637 176.197 176.870 -0.060 0.000 0.983 67 L CA 0.131 54.956 54.840 -0.026 0.000 0.822 67 L CB 2.119 44.166 42.059 -0.021 0.000 1.285 67 L HN -0.220 nan 8.230 nan 0.000 0.409 68 S N 2.442 118.085 115.700 -0.095 0.000 2.542 68 S HA 0.975 5.441 4.470 -0.007 0.000 0.293 68 S C -1.048 173.442 174.600 -0.184 0.000 1.089 68 S CA -0.347 57.761 58.200 -0.155 0.000 0.961 68 S CB 1.939 65.034 63.200 -0.176 0.000 1.062 68 S HN 0.810 nan 8.310 nan 0.000 0.483 69 A N 1.737 124.421 122.820 -0.228 0.000 2.572 69 A HA 0.804 5.120 4.320 -0.007 0.000 0.295 69 A C -1.688 175.732 177.584 -0.273 0.000 1.072 69 A CA -0.658 51.261 52.037 -0.196 0.000 0.691 69 A CB 0.780 19.732 19.000 -0.080 0.000 1.291 69 A HN 0.663 nan 8.150 nan 0.000 0.404 70 F N 1.005 120.962 119.950 0.011 0.000 2.411 70 F HA 0.478 5.003 4.527 -0.005 0.000 0.350 70 F C 0.594 176.408 175.800 0.022 0.000 1.114 70 F CA -0.270 57.745 58.000 0.024 0.000 1.135 70 F CB 2.018 41.031 39.000 0.021 0.000 1.120 70 F HN 0.431 nan 8.300 nan 0.000 0.495 71 V N 3.740 123.777 119.914 0.205 0.000 2.378 71 V HA 0.836 4.951 4.120 -0.007 0.000 0.288 71 V C -0.429 175.750 176.094 0.142 0.000 1.016 71 V CA -0.576 61.806 62.300 0.137 0.000 0.840 71 V CB 0.803 32.669 31.823 0.071 0.000 0.994 71 V HN 0.833 nan 8.190 nan 0.000 0.431 72 A N 7.761 130.651 122.820 0.117 0.000 2.363 72 A HA 0.800 5.116 4.320 -0.007 0.000 0.270 72 A C -0.048 177.594 177.584 0.095 0.000 1.121 72 A CA -0.398 51.700 52.037 0.102 0.000 0.800 72 A CB 0.180 19.216 19.000 0.060 0.000 1.052 72 A HN 1.695 nan 8.150 nan 0.000 0.493 73 I N 0.146 120.791 120.570 0.126 0.000 2.498 73 I HA 0.780 4.946 4.170 -0.007 0.000 0.290 73 I C -0.288 175.909 176.117 0.133 0.000 1.032 73 I CA -0.456 60.919 61.300 0.124 0.000 1.073 73 I CB 2.408 40.486 38.000 0.130 0.000 1.251 73 I HN 0.508 nan 8.210 nan 0.000 0.426 74 T N 3.732 118.339 114.554 0.089 0.000 2.848 74 T HA 0.584 4.930 4.350 -0.007 0.000 0.285 74 T C -2.818 171.924 174.700 0.069 0.000 0.995 74 T CA -2.087 60.055 62.100 0.070 0.000 0.970 74 T CB 1.882 70.768 68.868 0.029 0.000 0.976 74 T HN 0.463 nan 8.240 nan 0.000 0.441 75 P HA 0.058 nan 4.420 nan 0.000 0.261 75 P C 1.013 178.337 177.300 0.040 0.000 1.173 75 P CA 0.071 63.210 63.100 0.064 0.000 0.760 75 P CB 0.377 32.117 31.700 0.067 0.000 0.783 76 L N 1.838 123.083 121.223 0.035 0.000 2.093 76 L HA -0.056 4.280 4.340 -0.007 0.000 0.208 76 L C 1.070 177.953 176.870 0.022 0.000 1.085 76 L CA 1.487 56.342 54.840 0.025 0.000 0.755 76 L CB -0.071 42.001 42.059 0.022 0.000 0.904 76 L HN 0.472 nan 8.230 nan 0.000 0.435 77 D N -0.334 120.081 120.400 0.024 0.000 2.542 77 D HA 0.166 4.802 4.640 -0.007 0.000 0.252 77 D C -2.175 174.140 176.300 0.025 0.000 1.222 77 D CA -1.522 52.490 54.000 0.021 0.000 0.895 77 D CB 2.271 43.081 40.800 0.018 0.000 1.207 77 D HN -0.076 nan 8.370 nan 0.000 0.558 78 P HA 0.034 nan 4.420 nan 0.000 0.255 78 P C 0.996 178.309 177.300 0.022 0.000 1.301 78 P CA 0.056 63.172 63.100 0.025 0.000 0.817 78 P CB 0.214 31.924 31.700 0.016 0.000 1.259 79 S N -1.038 114.674 115.700 0.019 0.000 2.425 79 S HA -0.058 4.408 4.470 -0.007 0.000 0.225 79 S C 1.074 175.686 174.600 0.019 0.000 1.024 79 S CA -0.141 58.068 58.200 0.016 0.000 0.951 79 S CB -0.947 62.260 63.200 0.012 0.000 0.796 79 S HN 0.259 nan 8.310 nan 0.000 0.498 80 Q N 2.981 122.795 119.800 0.023 0.000 2.286 80 Q HA 0.259 4.595 4.340 -0.007 0.000 0.290 80 Q C -2.448 173.571 176.000 0.032 0.000 1.049 80 Q CA -1.327 54.491 55.803 0.025 0.000 0.923 80 Q CB -0.841 27.913 28.738 0.027 0.000 1.183 80 Q HN 0.256 nan 8.270 nan 0.000 0.383 81 P HA -0.073 nan 4.420 nan 0.000 0.269 81 P C -0.502 176.829 177.300 0.052 0.000 1.217 81 P CA -0.057 63.066 63.100 0.037 0.000 0.783 81 P CB 0.470 32.188 31.700 0.030 0.000 0.898 82 D N 0.394 120.839 120.400 0.075 0.000 2.345 82 D HA 0.058 4.694 4.640 -0.007 0.000 0.247 82 D C 0.239 176.595 176.300 0.092 0.000 1.108 82 D CA 0.274 54.346 54.000 0.120 0.000 0.894 82 D CB 0.805 41.730 40.800 0.208 0.000 1.203 82 D HN 0.222 nan 8.370 nan 0.000 0.430 83 D N 1.178 121.616 120.400 0.064 0.000 2.415 83 D HA 0.171 4.807 4.640 -0.007 0.000 0.269 83 D C 1.614 177.865 176.300 -0.082 0.000 1.099 83 D CA 0.275 54.276 54.000 0.001 0.000 0.865 83 D CB 0.363 41.169 40.800 0.010 0.000 1.359 83 D HN 0.386 nan 8.370 nan 0.000 0.506 84 A N 1.983 124.709 122.820 -0.157 0.000 1.884 84 A HA -0.148 4.168 4.320 -0.007 0.000 0.219 84 A C -0.416 176.976 177.584 -0.322 0.000 1.197 84 A CA 1.831 53.709 52.037 -0.265 0.000 0.637 84 A CB -1.649 17.113 19.000 -0.397 0.000 0.827 84 A HN 0.214 nan 8.150 nan 0.000 0.450 85 P HA -0.191 nan 4.420 nan 0.000 0.214 85 P C 1.843 179.043 177.300 -0.165 0.000 1.163 85 P CA 2.214 65.128 63.100 -0.311 0.000 0.889 85 P CB -0.229 31.310 31.700 -0.269 0.000 0.790 86 A N 0.400 123.154 122.820 -0.110 0.000 1.873 86 A HA -0.263 4.053 4.320 -0.007 0.000 0.218 86 A C 2.148 179.714 177.584 -0.029 0.000 1.193 86 A CA 2.086 54.092 52.037 -0.051 0.000 0.629 86 A CB -1.308 17.676 19.000 -0.027 0.000 0.826 86 A HN 0.155 nan 8.150 nan 0.000 0.447 87 R N -0.520 119.959 120.500 -0.035 0.000 2.285 87 R HA 0.078 4.414 4.340 -0.007 0.000 0.213 87 R C 1.281 177.544 176.300 -0.061 0.000 1.068 87 R CA 1.036 57.142 56.100 0.010 0.000 1.004 87 R CB -0.367 29.938 30.300 0.008 0.000 0.873 87 R HN 0.503 nan 8.270 nan 0.000 0.467 88 L N -0.270 120.866 121.223 -0.146 0.000 2.638 88 L HA 0.115 4.451 4.340 -0.007 0.000 0.232 88 L C 2.095 178.833 176.870 -0.220 0.000 1.099 88 L CA 0.071 54.769 54.840 -0.237 0.000 0.883 88 L CB 0.026 41.968 42.059 -0.196 0.000 1.136 88 L HN 0.119 nan 8.230 nan 0.000 0.492 89 E N 0.800 120.925 120.200 -0.126 0.000 2.171 89 E HA -0.287 4.059 4.350 -0.007 0.000 0.197 89 E C 1.964 178.547 176.600 -0.029 0.000 0.997 89 E CA 1.519 57.878 56.400 -0.069 0.000 0.810 89 E CB 0.043 29.727 29.700 -0.028 0.000 0.738 89 E HN 0.645 nan 8.360 nan 0.000 0.467 90 H N -0.828 118.218 119.070 -0.039 0.000 2.547 90 H HA 0.113 4.666 4.556 -0.006 0.000 0.266 90 H C 0.266 175.578 175.328 -0.027 0.000 0.988 90 H CA -0.165 55.866 56.048 -0.029 0.000 1.147 90 H CB -0.033 29.714 29.762 -0.025 0.000 1.365 90 H HN 0.093 nan 8.280 nan 0.000 0.589 91 I N 2.560 122.935 120.570 -0.325 0.000 2.337 91 I HA -0.012 4.154 4.170 -0.007 0.000 0.291 91 I C 0.918 176.977 176.117 -0.097 0.000 1.046 91 I CA -0.041 61.133 61.300 -0.210 0.000 1.324 91 I CB 1.462 39.301 38.000 -0.268 0.000 1.409 91 I HN 0.240 nan 8.210 nan 0.000 0.494 92 E N 4.485 124.662 120.200 -0.037 0.000 2.285 92 E HA -0.133 4.213 4.350 -0.007 0.000 0.194 92 E C 1.108 177.680 176.600 -0.047 0.000 0.997 92 E CA 0.655 57.042 56.400 -0.020 0.000 0.845 92 E CB 0.264 29.972 29.700 0.013 0.000 0.782 92 E HN 0.633 nan 8.360 nan 0.000 0.491 93 E N 0.992 121.152 120.200 -0.067 0.000 2.489 93 E HA -0.022 4.324 4.350 -0.007 0.000 0.193 93 E C 0.741 177.267 176.600 -0.123 0.000 1.057 93 E CA 0.059 56.392 56.400 -0.110 0.000 0.866 93 E CB 0.058 29.685 29.700 -0.122 0.000 0.916 93 E HN 0.027 nan 8.360 nan 0.000 0.500 94 V N 1.195 121.047 119.914 -0.104 0.000 2.353 94 V HA 0.108 4.224 4.120 -0.007 0.000 0.264 94 V C 1.030 177.068 176.094 -0.092 0.000 1.049 94 V CA -0.195 62.045 62.300 -0.100 0.000 0.896 94 V CB 1.102 32.865 31.823 -0.100 0.000 1.025 94 V HN 0.156 nan 8.190 nan 0.000 0.475 95 E N 4.308 124.454 120.200 -0.089 0.000 2.230 95 E HA 0.113 4.459 4.350 -0.007 0.000 0.192 95 E C 0.331 176.884 176.600 -0.079 0.000 0.987 95 E CA 0.670 57.026 56.400 -0.075 0.000 0.841 95 E CB 0.392 30.049 29.700 -0.072 0.000 0.783 95 E HN 0.823 nan 8.360 nan 0.000 0.481 96 S N -1.401 114.245 115.700 -0.089 0.000 2.565 96 S HA 0.421 4.887 4.470 -0.007 0.000 0.269 96 S C -1.613 172.864 174.600 -0.205 0.000 1.153 96 S CA -0.890 57.189 58.200 -0.203 0.000 0.835 96 S CB 2.025 65.080 63.200 -0.241 0.000 1.122 96 S HN 0.214 nan 8.310 nan 0.000 0.462 97 C N 2.711 121.782 119.300 -0.382 0.000 2.727 97 C HA 0.694 5.150 4.460 -0.007 0.000 0.369 97 C C -2.093 172.760 174.990 -0.229 0.000 1.067 97 C CA -0.459 58.448 59.018 -0.185 0.000 1.273 97 C CB -1.123 26.526 27.740 -0.153 0.000 1.778 97 C HN 0.825 nan 8.230 nan 0.000 0.467 98 Y N 3.871 124.253 120.300 0.137 0.000 2.429 98 Y HA 0.624 5.171 4.550 -0.006 0.000 0.342 98 Y C 0.820 176.852 175.900 0.220 0.000 1.004 98 Y CA -0.482 57.702 58.100 0.140 0.000 1.075 98 Y CB 1.770 40.281 38.460 0.085 0.000 1.214 98 Y HN 0.702 nan 8.280 nan 0.000 0.455 99 S N 1.141 117.039 115.700 0.330 0.000 2.632 99 S HA 0.827 5.293 4.470 -0.007 0.000 0.271 99 S C -0.735 173.872 174.600 0.011 0.000 1.260 99 S CA -0.665 57.563 58.200 0.047 0.000 1.010 99 S CB 1.863 65.009 63.200 -0.089 0.000 0.965 99 S HN 0.500 nan 8.310 nan 0.000 0.534 100 V N 0.361 120.218 119.914 -0.096 0.000 2.969 100 V HA 0.681 4.797 4.120 -0.007 0.000 0.304 100 V C -0.127 175.911 176.094 -0.093 0.000 1.192 100 V CA -0.592 61.669 62.300 -0.065 0.000 0.962 100 V CB 1.983 33.778 31.823 -0.045 0.000 1.045 100 V HN 1.357 nan 8.190 nan 0.000 0.428 101 A N 2.863 125.641 122.820 -0.069 0.000 2.332 101 A HA 0.929 5.245 4.320 -0.007 0.000 0.258 101 A C 0.864 178.410 177.584 -0.063 0.000 1.087 101 A CA 0.800 52.799 52.037 -0.063 0.000 0.802 101 A CB 0.535 19.505 19.000 -0.050 0.000 1.042 101 A HN 2.555 nan 8.150 nan 0.000 0.489 102 G N -0.162 108.605 108.800 -0.056 0.000 2.384 102 G HA2 -0.143 3.812 3.960 -0.007 0.000 0.200 102 G HA3 -0.143 3.812 3.960 -0.007 0.000 0.200 102 G C 0.511 175.383 174.900 -0.048 0.000 1.205 102 G CA 0.400 45.470 45.100 -0.049 0.000 1.116 102 G HN 0.836 nan 8.290 nan 0.000 0.547 103 E N 0.380 120.556 120.200 -0.040 0.000 2.340 103 E HA 0.204 4.550 4.350 -0.007 0.000 0.194 103 E C 0.750 177.330 176.600 -0.033 0.000 0.996 103 E CA 0.627 57.008 56.400 -0.032 0.000 0.869 103 E CB 0.158 29.844 29.700 -0.024 0.000 0.835 103 E HN 0.473 nan 8.360 nan 0.000 0.493 104 E N -1.004 119.172 120.200 -0.039 0.000 2.222 104 E HA 0.235 4.581 4.350 -0.007 0.000 0.267 104 E C 0.036 176.588 176.600 -0.081 0.000 0.963 104 E CA -0.323 56.057 56.400 -0.033 0.000 0.837 104 E CB 1.934 31.627 29.700 -0.012 0.000 1.183 104 E HN -0.118 nan 8.360 nan 0.000 0.403 105 S N 0.382 116.019 115.700 -0.104 0.000 2.460 105 S HA 0.127 4.593 4.470 -0.007 0.000 0.226 105 S C -0.439 173.838 174.600 -0.538 0.000 1.057 105 S CA 0.402 58.394 58.200 -0.346 0.000 0.948 105 S CB 0.193 63.139 63.200 -0.424 0.000 0.822 105 S HN 0.372 nan 8.310 nan 0.000 0.512 106 Y N -0.143 120.180 120.300 0.038 0.000 2.570 106 Y HA 0.684 5.231 4.550 -0.005 0.000 0.345 106 Y C -0.415 175.531 175.900 0.078 0.000 1.014 106 Y CA -1.102 57.035 58.100 0.063 0.000 1.063 106 Y CB 1.162 39.653 38.460 0.053 0.000 1.272 106 Y HN -0.233 nan 8.280 nan 0.000 0.477 107 V N 3.543 123.635 119.914 0.297 0.000 2.540 107 V HA 0.471 4.587 4.120 -0.007 0.000 0.302 107 V C -0.665 175.623 176.094 0.324 0.000 1.035 107 V CA -0.823 61.627 62.300 0.250 0.000 0.873 107 V CB 1.575 33.495 31.823 0.163 0.000 0.992 107 V HN 0.518 nan 8.190 nan 0.000 0.428 108 L N 5.293 126.668 121.223 0.254 0.000 2.331 108 L HA 0.657 4.993 4.340 -0.007 0.000 0.275 108 L C -0.605 176.407 176.870 0.236 0.000 1.022 108 L CA -0.770 54.182 54.840 0.187 0.000 0.812 108 L CB 1.739 43.842 42.059 0.073 0.000 1.257 108 L HN 0.482 nan 8.230 nan 0.000 0.435 109 L N 2.871 124.198 121.223 0.172 0.000 2.296 109 L HA 0.708 5.044 4.340 -0.007 0.000 0.286 109 L C -0.858 175.970 176.870 -0.071 0.000 1.023 109 L CA -0.116 54.733 54.840 0.014 0.000 0.812 109 L CB 1.667 43.723 42.059 -0.005 0.000 1.223 109 L HN 0.359 nan 8.230 nan 0.000 0.421 110 V N 5.635 125.471 119.914 -0.130 0.000 2.864 110 V HA 0.719 4.835 4.120 -0.007 0.000 0.314 110 V C -0.542 175.438 176.094 -0.189 0.000 1.073 110 V CA -0.677 61.543 62.300 -0.134 0.000 0.956 110 V CB 2.250 34.018 31.823 -0.092 0.000 1.023 110 V HN 0.826 nan 8.190 nan 0.000 0.435 111 R N 2.511 122.864 120.500 -0.245 0.000 2.604 111 R HA 0.848 5.184 4.340 -0.007 0.000 0.281 111 R C -1.805 174.248 176.300 -0.413 0.000 1.020 111 R CA -0.584 55.312 56.100 -0.340 0.000 0.899 111 R CB 2.432 32.440 30.300 -0.487 0.000 1.205 111 R HN 0.452 nan 8.270 nan 0.000 0.450 112 V N 0.481 120.274 119.914 -0.202 0.000 3.232 112 V HA 0.395 4.511 4.120 -0.007 0.000 0.303 112 V C 0.187 176.359 176.094 0.129 0.000 1.311 112 V CA -0.147 62.139 62.300 -0.023 0.000 1.061 112 V CB 2.229 34.023 31.823 -0.048 0.000 1.085 112 V HN 0.931 nan 8.190 nan 0.000 0.447 113 A N 1.834 124.735 122.820 0.135 0.000 2.014 113 A HA 0.377 4.693 4.320 -0.007 0.000 0.218 113 A C 0.735 178.344 177.584 0.042 0.000 1.163 113 A CA 1.512 53.604 52.037 0.092 0.000 0.652 113 A CB -0.303 18.730 19.000 0.056 0.000 0.808 113 A HN 1.691 nan 8.150 nan 0.000 0.449 114 S N -4.893 110.822 115.700 0.026 0.000 2.643 114 S HA 0.579 5.045 4.470 -0.007 0.000 0.266 114 S C 0.760 175.362 174.600 0.003 0.000 1.130 114 S CA -0.002 58.204 58.200 0.010 0.000 0.817 114 S CB 0.638 63.843 63.200 0.008 0.000 1.107 114 S HN 1.268 nan 8.310 nan 0.000 0.471 115 A N 1.732 124.552 122.820 -0.000 0.000 1.873 115 A HA -0.205 4.111 4.320 -0.007 0.000 0.219 115 A C 2.216 179.800 177.584 0.000 0.000 1.269 115 A CA 2.154 54.190 52.037 -0.001 0.000 0.671 115 A CB -1.135 17.865 19.000 -0.000 0.000 0.842 115 A HN 0.736 nan 8.150 nan 0.000 0.460 116 R N -0.745 119.756 120.500 0.002 0.000 2.117 116 R HA -0.153 4.182 4.340 -0.007 0.000 0.243 116 R C 2.403 178.705 176.300 0.003 0.000 1.143 116 R CA 1.607 57.708 56.100 0.003 0.000 0.968 116 R CB -1.285 29.016 30.300 0.003 0.000 0.863 116 R HN 0.612 nan 8.270 nan 0.000 0.444 117 A N 0.640 123.463 122.820 0.005 0.000 1.969 117 A HA -0.116 4.199 4.320 -0.007 0.000 0.218 117 A C 2.164 179.747 177.584 -0.002 0.000 1.169 117 A CA 0.834 52.874 52.037 0.006 0.000 0.635 117 A CB -0.376 18.633 19.000 0.014 0.000 0.810 117 A HN 0.223 nan 8.150 nan 0.000 0.445 118 L N 0.418 121.637 121.223 -0.006 0.000 2.046 118 L HA -0.157 4.179 4.340 -0.007 0.000 0.208 118 L C 2.310 179.176 176.870 -0.007 0.000 1.077 118 L CA 2.660 57.493 54.840 -0.012 0.000 0.747 118 L CB -0.607 41.443 42.059 -0.014 0.000 0.896 118 L HN 0.632 nan 8.230 nan 0.000 0.432 119 E N -1.094 119.105 120.200 -0.003 0.000 2.209 119 E HA -0.305 4.041 4.350 -0.007 0.000 0.196 119 E C 1.663 178.263 176.600 -0.001 0.000 0.993 119 E CA 1.639 58.038 56.400 -0.000 0.000 0.819 119 E CB -0.130 29.570 29.700 0.001 0.000 0.745 119 E HN 0.691 nan 8.360 nan 0.000 0.477 120 D N -0.538 119.861 120.400 -0.001 0.000 2.162 120 D HA -0.101 4.535 4.640 -0.007 0.000 0.205 120 D C 1.954 178.251 176.300 -0.004 0.000 0.964 120 D CA 0.561 54.561 54.000 -0.000 0.000 0.847 120 D CB 0.010 40.811 40.800 0.003 0.000 0.988 120 D HN 0.213 nan 8.370 nan 0.000 0.480 121 L N 0.352 121.569 121.223 -0.010 0.000 2.079 121 L HA -0.087 4.248 4.340 -0.007 0.000 0.210 121 L C 1.926 178.784 176.870 -0.019 0.000 1.081 121 L CA 1.430 56.258 54.840 -0.020 0.000 0.752 121 L CB -0.340 41.701 42.059 -0.031 0.000 0.896 121 L HN 0.162 nan 8.230 nan 0.000 0.433 122 L N -1.127 120.090 121.223 -0.011 0.000 2.046 122 L HA -0.258 4.078 4.340 -0.007 0.000 0.208 122 L C 2.635 179.503 176.870 -0.004 0.000 1.077 122 L CA 1.523 56.359 54.840 -0.006 0.000 0.747 122 L CB -0.774 41.286 42.059 0.001 0.000 0.896 122 L HN 0.370 nan 8.230 nan 0.000 0.432 123 Q N -0.076 119.723 119.800 -0.002 0.000 2.061 123 Q HA -0.235 4.101 4.340 -0.007 0.000 0.204 123 Q C 2.393 178.393 176.000 -0.001 0.000 0.984 123 Q CA 1.707 57.511 55.803 0.001 0.000 0.846 123 Q CB -0.201 28.539 28.738 0.004 0.000 0.902 123 Q HN 0.472 nan 8.270 nan 0.000 0.421 124 R N 0.308 120.805 120.500 -0.006 0.000 2.073 124 R HA -0.100 4.236 4.340 -0.007 0.000 0.234 124 R C 2.367 178.653 176.300 -0.024 0.000 1.134 124 R CA 1.355 57.450 56.100 -0.009 0.000 0.952 124 R CB -0.449 29.844 30.300 -0.012 0.000 0.850 124 R HN 0.263 nan 8.270 nan 0.000 0.433 125 I N 1.081 121.631 120.570 -0.033 0.000 2.118 125 I HA -0.354 3.812 4.170 -0.007 0.000 0.241 125 I C 2.469 178.575 176.117 -0.017 0.000 1.070 125 I CA 1.610 62.888 61.300 -0.037 0.000 1.327 125 I CB -0.437 37.543 38.000 -0.033 0.000 1.034 125 I HN 0.188 nan 8.210 nan 0.000 0.405 126 R N 0.112 120.609 120.500 -0.004 0.000 2.096 126 R HA -0.171 4.165 4.340 -0.007 0.000 0.235 126 R C 2.374 178.677 176.300 0.005 0.000 1.127 126 R CA 2.044 58.147 56.100 0.005 0.000 0.968 126 R CB -1.071 29.235 30.300 0.009 0.000 0.861 126 R HN 0.485 nan 8.270 nan 0.000 0.440 127 T N -0.222 114.334 114.554 0.004 0.000 2.894 127 T HA -0.114 4.232 4.350 -0.007 0.000 0.258 127 T C 2.187 176.894 174.700 0.012 0.000 1.043 127 T CA 1.740 63.846 62.100 0.010 0.000 1.141 127 T CB -0.235 68.641 68.868 0.013 0.000 0.873 127 T HN 0.390 nan 8.240 nan 0.000 0.449 128 T N -0.307 114.251 114.554 0.007 0.000 2.951 128 T HA 0.310 4.656 4.350 -0.007 0.000 0.268 128 T C 1.853 176.553 174.700 0.001 0.000 1.073 128 T CA 1.135 63.245 62.100 0.017 0.000 1.134 128 T CB -0.548 68.338 68.868 0.029 0.000 0.884 128 T HN 0.437 nan 8.240 nan 0.000 0.479 129 A N 0.683 123.494 122.820 -0.015 0.000 2.348 129 A HA 0.377 4.693 4.320 -0.007 0.000 0.224 129 A C 0.841 178.429 177.584 0.006 0.000 1.227 129 A CA 0.098 52.125 52.037 -0.016 0.000 0.885 129 A CB -0.637 18.337 19.000 -0.044 0.000 0.933 129 A HN 0.691 nan 8.150 nan 0.000 0.506 130 N N -0.315 118.391 118.700 0.011 0.000 2.671 130 N HA -0.146 4.590 4.740 -0.007 0.000 0.261 130 N C -1.088 174.438 175.510 0.027 0.000 1.053 130 N CA 0.699 53.760 53.050 0.018 0.000 0.732 130 N CB -0.667 37.832 38.487 0.019 0.000 0.887 130 N HN 0.226 nan 8.380 nan 0.000 0.546 131 V N 1.401 121.332 119.914 0.028 0.000 3.049 131 V HA 0.483 4.599 4.120 -0.007 0.000 0.309 131 V C 0.067 176.180 176.094 0.033 0.000 1.148 131 V CA -0.747 61.577 62.300 0.040 0.000 0.990 131 V CB 2.333 34.181 31.823 0.042 0.000 1.039 131 V HN 0.268 nan 8.190 nan 0.000 0.430 132 R N 1.018 121.540 120.500 0.036 0.000 2.549 132 R HA 0.769 5.105 4.340 -0.007 0.000 0.267 132 R C -0.626 175.696 176.300 0.036 0.000 1.045 132 R CA -0.360 55.758 56.100 0.030 0.000 1.115 132 R CB 1.639 31.954 30.300 0.025 0.000 1.121 132 R HN 0.848 nan 8.270 nan 0.000 0.543 133 T N -1.343 113.230 114.554 0.031 0.000 2.886 133 T HA 0.408 4.754 4.350 -0.007 0.000 0.292 133 T C -0.691 174.030 174.700 0.035 0.000 1.012 133 T CA -1.038 61.084 62.100 0.037 0.000 0.982 133 T CB 1.778 70.664 68.868 0.031 0.000 1.018 133 T HN 0.550 nan 8.240 nan 0.000 0.451 134 R N 2.224 122.750 120.500 0.043 0.000 2.360 134 R HA 0.590 4.926 4.340 -0.007 0.000 0.318 134 R C -0.963 175.371 176.300 0.056 0.000 0.950 134 R CA -0.440 55.684 56.100 0.040 0.000 0.837 134 R CB 1.170 31.490 30.300 0.033 0.000 1.165 134 R HN 0.704 nan 8.270 nan 0.000 0.458 135 S N 2.015 117.745 115.700 0.050 0.000 2.508 135 S HA 0.349 4.815 4.470 -0.007 0.000 0.284 135 S C -0.707 173.936 174.600 0.072 0.000 1.192 135 S CA -0.263 57.973 58.200 0.060 0.000 1.070 135 S CB 1.820 65.042 63.200 0.037 0.000 1.004 135 S HN 0.576 nan 8.310 nan 0.000 0.493 136 T N 3.364 117.984 114.554 0.110 0.000 2.934 136 T HA 0.342 4.688 4.350 -0.007 0.000 0.328 136 T C -0.093 174.672 174.700 0.108 0.000 1.068 136 T CA -0.407 61.768 62.100 0.125 0.000 1.018 136 T CB 0.077 69.059 68.868 0.190 0.000 1.009 136 T HN 0.352 nan 8.240 nan 0.000 0.471 137 I N 3.269 123.870 120.570 0.051 0.000 2.683 137 I HA 0.089 4.255 4.170 -0.007 0.000 0.286 137 I C 0.521 176.647 176.117 0.015 0.000 1.175 137 I CA 0.126 61.432 61.300 0.010 0.000 1.429 137 I CB 0.314 38.316 38.000 0.002 0.000 1.371 137 I HN 0.553 nan 8.210 nan 0.000 0.569 138 I N 7.467 128.012 120.570 -0.042 0.000 2.471 138 I HA 0.030 4.196 4.170 -0.007 0.000 0.286 138 I C 1.030 177.128 176.117 -0.032 0.000 1.079 138 I CA 0.104 61.381 61.300 -0.039 0.000 1.398 138 I CB 0.647 38.569 38.000 -0.130 0.000 1.403 138 I HN 0.612 nan 8.210 nan 0.000 0.530 139 L N 5.015 126.233 121.223 -0.008 0.000 2.253 139 L HA 0.173 4.509 4.340 -0.007 0.000 0.205 139 L C 0.427 177.253 176.870 -0.074 0.000 1.078 139 L CA 0.557 55.383 54.840 -0.023 0.000 0.805 139 L CB -0.115 41.949 42.059 0.007 0.000 0.963 139 L HN 0.633 nan 8.230 nan 0.000 0.459 140 N N -1.296 117.338 118.700 -0.109 0.000 2.452 140 N HA 0.160 4.896 4.740 -0.007 0.000 0.277 140 N C -1.279 174.047 175.510 -0.306 0.000 1.078 140 N CA -0.243 52.648 53.050 -0.265 0.000 0.947 140 N CB 1.760 39.987 38.487 -0.433 0.000 1.655 140 N HN -0.268 nan 8.380 nan 0.000 0.490 141 T N 4.013 118.399 114.554 -0.281 0.000 2.733 141 T HA 0.313 4.659 4.350 -0.007 0.000 0.294 141 T C 0.888 175.422 174.700 -0.277 0.000 0.956 141 T CA -0.144 61.846 62.100 -0.183 0.000 0.987 141 T CB 0.047 68.860 68.868 -0.091 0.000 0.920 141 T HN 0.395 nan 8.240 nan 0.000 0.470 142 F N 1.964 121.827 119.950 -0.145 0.000 2.335 142 F HA 0.191 4.713 4.527 -0.008 0.000 0.296 142 F C 0.394 176.184 175.800 -0.016 0.000 1.091 142 F CA 0.007 57.932 58.000 -0.125 0.000 1.399 142 F CB 0.120 38.959 39.000 -0.269 0.000 1.067 142 F HN 0.628 nan 8.300 nan 0.000 0.520 143 Y N -2.696 117.728 120.300 0.206 0.000 2.583 143 Y HA 0.516 5.062 4.550 -0.005 0.000 0.330 143 Y C -0.612 175.351 175.900 0.106 0.000 1.185 143 Y CA -2.006 56.167 58.100 0.121 0.000 1.107 143 Y CB 0.425 38.948 38.460 0.105 0.000 1.344 143 Y HN -0.174 nan 8.280 nan 0.000 0.463 144 S N -0.857 114.979 115.700 0.228 0.000 2.638 144 S HA 0.579 5.045 4.470 -0.007 0.000 0.274 144 S C -0.923 173.769 174.600 0.154 0.000 1.157 144 S CA -0.425 57.873 58.200 0.162 0.000 0.826 144 S CB 1.865 65.125 63.200 0.100 0.000 1.139 144 S HN 0.882 nan 8.310 nan 0.000 0.474 145 D N 0.581 121.061 120.400 0.134 0.000 2.792 145 D HA -0.165 4.471 4.640 -0.007 0.000 0.231 145 D C 0.151 176.522 176.300 0.117 0.000 1.160 145 D CA 1.238 55.307 54.000 0.116 0.000 0.697 145 D CB -0.926 39.930 40.800 0.094 0.000 1.070 145 D HN 0.659 nan 8.370 nan 0.000 0.426 146 R N 0.807 121.390 120.500 0.139 0.000 2.441 146 R HA 0.128 4.464 4.340 -0.007 0.000 0.300 146 R C -0.322 176.041 176.300 0.105 0.000 1.284 146 R CA -0.157 56.007 56.100 0.108 0.000 1.069 146 R CB 0.169 30.519 30.300 0.083 0.000 1.087 146 R HN 0.277 nan 8.270 nan 0.000 0.519 147 Q N 2.344 122.202 119.800 0.097 0.000 2.364 147 Q HA 0.024 4.360 4.340 -0.007 0.000 0.267 147 Q C -0.638 175.448 176.000 0.145 0.000 0.999 147 Q CA 0.184 56.049 55.803 0.103 0.000 0.886 147 Q CB 0.676 29.454 28.738 0.067 0.000 1.243 147 Q HN 0.592 nan 8.270 nan 0.000 0.415 148 H N 1.472 120.555 119.070 0.023 0.000 2.744 148 H HA 0.465 5.017 4.556 -0.007 0.000 0.339 148 H C -1.772 173.564 175.328 0.012 0.000 1.004 148 H CA -0.805 55.252 56.048 0.015 0.000 1.257 148 H CB 0.572 30.344 29.762 0.015 0.000 1.552 148 H HN 0.488 nan 8.280 nan 0.000 0.522 149 I N 8.419 128.793 120.570 -0.327 0.000 2.355 149 I HA 0.326 4.492 4.170 -0.007 0.000 0.288 149 I C -1.999 173.846 176.117 -0.453 0.000 0.999 149 I CA -1.598 59.505 61.300 -0.328 0.000 1.163 149 I CB 1.387 39.313 38.000 -0.124 0.000 1.316 149 I HN 0.591 nan 8.210 nan 0.000 0.454 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 62.918 63.100 -0.303 0.000 0.800 150 P CB 0.000 31.569 31.700 -0.218 0.000 0.726