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 2g1j_1_A DATA FIRST_RESID 2 DATA SEQUENCE APKAVLVGLP GSGKSTIGRR LAKALGVGLL DTDVAIEQRT GRSIADIFAT DATA SEQUENCE DGEQEFRRIE EDVVRAALAD HDGVLSLGGG AVTSPGVRAA LAGHTVVYLE DATA SEQUENCE ISAAEGVRRT GGXXXXXXXA GPDRAEKYRA LMAKRAPLYR RVATMRVDTN DATA SEQUENCE RRNPGAVVRH ILSRLQ 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 0.000 177.639 177.584 0.092 0.000 1.274 2 A CA 0.000 52.127 52.037 0.150 0.000 0.836 2 A CB 0.000 19.064 19.000 0.107 0.000 0.831 3 P HA 0.171 nan 4.420 nan 0.000 0.269 3 P C 0.608 177.944 177.300 0.060 0.000 1.215 3 P CA -0.188 62.953 63.100 0.069 0.000 0.780 3 P CB 0.717 32.499 31.700 0.137 0.000 0.898 4 K N 0.909 121.318 120.400 0.016 0.000 2.097 4 K HA 0.046 4.365 4.320 -0.001 0.000 0.206 4 K C 0.663 177.291 176.600 0.046 0.000 1.049 4 K CA 1.202 57.501 56.287 0.019 0.000 0.933 4 K CB -0.238 32.264 32.500 0.002 0.000 0.717 4 K HN 0.582 nan 8.250 nan 0.000 0.442 5 A N 0.173 123.030 122.820 0.061 0.000 2.566 5 A HA 0.491 4.810 4.320 -0.001 0.000 0.297 5 A C -1.258 176.372 177.584 0.076 0.000 1.059 5 A CA -0.705 51.373 52.037 0.069 0.000 0.691 5 A CB 1.746 20.780 19.000 0.056 0.000 1.282 5 A HN -0.126 nan 8.150 nan 0.000 0.401 6 V N 3.124 123.081 119.914 0.071 0.000 2.357 6 V HA 0.406 4.526 4.120 -0.001 0.000 0.284 6 V C -0.220 175.901 176.094 0.045 0.000 1.018 6 V CA -0.253 62.078 62.300 0.052 0.000 0.841 6 V CB 1.049 32.891 31.823 0.032 0.000 0.991 6 V HN 0.724 nan 8.190 nan 0.000 0.437 7 L N 6.232 127.475 121.223 0.032 0.000 2.307 7 L HA 0.760 5.100 4.340 -0.001 0.000 0.282 7 L C -0.191 176.675 176.870 -0.006 0.000 1.051 7 L CA -0.615 54.237 54.840 0.020 0.000 0.804 7 L CB 1.689 43.756 42.059 0.014 0.000 1.197 7 L HN 0.605 nan 8.230 nan 0.000 0.431 8 V N -0.272 119.626 119.914 -0.028 0.000 2.962 8 V HA 1.099 5.218 4.120 -0.001 0.000 0.313 8 V C -0.213 175.739 176.094 -0.238 0.000 1.099 8 V CA -0.300 61.913 62.300 -0.144 0.000 0.971 8 V CB 1.619 33.355 31.823 -0.146 0.000 1.028 8 V HN 0.937 nan 8.190 nan 0.000 0.430 9 G N 1.698 110.202 108.800 -0.493 0.000 2.347 9 G HA2 0.427 4.387 3.960 -0.001 0.000 0.303 9 G HA3 0.427 4.387 3.960 -0.001 0.000 0.303 9 G C -1.749 173.025 174.900 -0.209 0.000 1.481 9 G CA -0.774 44.099 45.100 -0.378 0.000 0.914 9 G HN 0.980 nan 8.290 nan 0.000 0.638 10 L N 0.423 121.631 121.223 -0.026 0.000 2.431 10 L HA 0.523 4.863 4.340 -0.001 0.000 0.260 10 L C -1.906 175.027 176.870 0.106 0.000 1.098 10 L CA -2.045 52.846 54.840 0.084 0.000 0.800 10 L CB 1.503 43.626 42.059 0.106 0.000 1.210 10 L HN 0.257 nan 8.230 nan 0.000 0.465 11 P HA 0.110 nan 4.420 nan 0.000 0.265 11 P C 0.484 177.908 177.300 0.207 0.000 1.193 11 P CA 0.781 63.976 63.100 0.158 0.000 0.765 11 P CB 0.716 32.520 31.700 0.173 0.000 0.823 12 G N 2.127 110.987 108.800 0.100 0.000 2.218 12 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.216 12 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.216 12 G C 1.137 176.062 174.900 0.042 0.000 0.994 12 G CA 0.397 45.532 45.100 0.059 0.000 0.637 12 G HN 0.581 nan 8.290 nan 0.000 0.505 13 S N 0.101 115.827 115.700 0.044 0.000 2.496 13 S HA 0.409 4.878 4.470 -0.001 0.000 0.224 13 S C 2.218 176.805 174.600 -0.022 0.000 0.996 13 S CA 1.546 59.744 58.200 -0.002 0.000 0.927 13 S CB 0.221 63.407 63.200 -0.023 0.000 0.774 13 S HN 2.395 nan 8.310 nan 0.000 0.524 14 G N 1.539 110.334 108.800 -0.008 0.000 2.157 14 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.239 14 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.239 14 G C 0.834 175.727 174.900 -0.012 0.000 0.982 14 G CA 0.367 45.459 45.100 -0.012 0.000 0.650 14 G HN 0.368 nan 8.290 nan 0.000 0.527 15 K N 0.533 120.926 120.400 -0.012 0.000 2.077 15 K HA -0.164 4.155 4.320 -0.001 0.000 0.213 15 K C 2.623 179.222 176.600 -0.002 0.000 1.051 15 K CA 2.029 58.309 56.287 -0.011 0.000 0.929 15 K CB -0.419 32.073 32.500 -0.013 0.000 0.715 15 K HN 0.481 nan 8.250 nan 0.000 0.451 16 S N 0.025 115.726 115.700 0.002 0.000 2.348 16 S HA -0.120 4.349 4.470 -0.001 0.000 0.221 16 S C 2.045 176.648 174.600 0.005 0.000 1.033 16 S CA 1.983 60.185 58.200 0.005 0.000 1.010 16 S CB -0.412 62.792 63.200 0.006 0.000 0.891 16 S HN 0.427 nan 8.310 nan 0.000 0.442 17 T N 2.824 117.380 114.554 0.003 0.000 2.643 17 T HA 0.014 4.363 4.350 -0.001 0.000 0.264 17 T C 1.823 176.526 174.700 0.005 0.000 1.045 17 T CA 1.282 63.383 62.100 0.003 0.000 1.155 17 T CB -0.570 68.298 68.868 -0.000 0.000 0.863 17 T HN 0.270 nan 8.240 nan 0.000 0.420 18 I N 1.484 122.055 120.570 0.002 0.000 2.194 18 I HA -0.196 3.973 4.170 -0.001 0.000 0.246 18 I C 2.885 179.010 176.117 0.012 0.000 1.093 18 I CA 1.475 62.778 61.300 0.005 0.000 1.355 18 I CB -0.849 37.150 38.000 -0.002 0.000 1.046 18 I HN 0.352 nan 8.210 nan 0.000 0.413 19 G N 1.067 109.874 108.800 0.012 0.000 2.421 19 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.216 19 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.216 19 G C 1.702 176.617 174.900 0.023 0.000 1.171 19 G CA 1.056 46.168 45.100 0.020 0.000 0.775 19 G HN 0.419 nan 8.290 nan 0.000 0.543 20 R N 0.400 120.911 120.500 0.018 0.000 2.080 20 R HA -0.040 4.299 4.340 -0.001 0.000 0.236 20 R C 2.584 178.895 176.300 0.019 0.000 1.137 20 R CA 1.606 57.718 56.100 0.018 0.000 0.943 20 R CB -0.495 29.813 30.300 0.013 0.000 0.846 20 R HN 0.296 nan 8.270 nan 0.000 0.431 21 R N 0.295 120.805 120.500 0.016 0.000 2.096 21 R HA -0.107 4.232 4.340 -0.001 0.000 0.235 21 R C 2.437 178.748 176.300 0.018 0.000 1.127 21 R CA 1.407 57.516 56.100 0.015 0.000 0.968 21 R CB -0.563 29.745 30.300 0.012 0.000 0.861 21 R HN 0.243 nan 8.270 nan 0.000 0.440 22 L N 0.768 122.004 121.223 0.022 0.000 2.046 22 L HA -0.068 4.272 4.340 -0.001 0.000 0.208 22 L C 2.222 179.108 176.870 0.026 0.000 1.077 22 L CA 1.937 56.792 54.840 0.025 0.000 0.747 22 L CB -0.662 41.415 42.059 0.030 0.000 0.896 22 L HN 0.141 nan 8.230 nan 0.000 0.432 23 A N -0.452 122.387 122.820 0.032 0.000 1.877 23 A HA -0.273 4.047 4.320 -0.001 0.000 0.216 23 A C 2.473 180.072 177.584 0.026 0.000 1.186 23 A CA 2.036 54.095 52.037 0.037 0.000 0.620 23 A CB -0.677 18.355 19.000 0.052 0.000 0.822 23 A HN 0.509 nan 8.150 nan 0.000 0.443 24 K N -0.339 120.075 120.400 0.023 0.000 2.057 24 K HA -0.092 4.227 4.320 -0.001 0.000 0.207 24 K C 2.096 178.704 176.600 0.013 0.000 1.049 24 K CA 1.236 57.533 56.287 0.017 0.000 0.931 24 K CB -0.339 32.170 32.500 0.015 0.000 0.714 24 K HN 0.363 nan 8.250 nan 0.000 0.440 25 A N 0.831 123.659 122.820 0.013 0.000 2.019 25 A HA -0.099 4.220 4.320 -0.001 0.000 0.219 25 A C 1.878 179.467 177.584 0.008 0.000 1.164 25 A CA 1.248 53.292 52.037 0.010 0.000 0.644 25 A CB -0.347 18.660 19.000 0.012 0.000 0.805 25 A HN 0.346 nan 8.150 nan 0.000 0.449 26 L N -1.611 119.618 121.223 0.009 0.000 2.585 26 L HA 0.259 4.598 4.340 -0.001 0.000 0.226 26 L C 1.535 178.405 176.870 0.001 0.000 1.113 26 L CA 0.424 55.266 54.840 0.004 0.000 0.876 26 L CB -0.065 41.996 42.059 0.004 0.000 1.072 26 L HN 0.512 nan 8.230 nan 0.000 0.468 27 G N 1.288 110.091 108.800 0.004 0.000 2.221 27 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.265 27 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.265 27 G C 0.150 175.050 174.900 -0.000 0.000 1.041 27 G CA 0.408 45.509 45.100 0.003 0.000 0.807 27 G HN 0.270 nan 8.290 nan 0.000 0.502 28 V N -3.088 116.827 119.914 0.002 0.000 3.182 28 V HA 1.053 5.172 4.120 -0.001 0.000 0.311 28 V C 0.890 177.001 176.094 0.028 0.000 1.221 28 V CA -0.478 61.818 62.300 -0.006 0.000 1.060 28 V CB 1.519 33.321 31.823 -0.035 0.000 1.164 28 V HN 1.213 nan 8.190 nan 0.000 0.466 29 G N -0.321 108.509 108.800 0.051 0.000 2.437 29 G HA2 0.616 4.575 3.960 -0.001 0.000 0.319 29 G HA3 0.616 4.575 3.960 -0.001 0.000 0.319 29 G C -1.411 173.637 174.900 0.247 0.000 1.158 29 G CA -0.652 44.534 45.100 0.143 0.000 0.899 29 G HN 0.917 nan 8.290 nan 0.000 0.502 30 L N 1.174 122.491 121.223 0.157 0.000 2.287 30 L HA 0.683 5.022 4.340 -0.001 0.000 0.287 30 L C -0.723 176.128 176.870 -0.031 0.000 1.022 30 L CA -0.783 54.120 54.840 0.104 0.000 0.814 30 L CB 1.443 43.533 42.059 0.052 0.000 1.217 30 L HN 0.424 nan 8.230 nan 0.000 0.420 31 L N 5.145 126.249 121.223 -0.199 0.000 2.325 31 L HA 0.518 4.857 4.340 -0.001 0.000 0.281 31 L C -1.221 175.546 176.870 -0.171 0.000 1.004 31 L CA -0.420 54.229 54.840 -0.319 0.000 0.823 31 L CB 1.367 42.968 42.059 -0.763 0.000 1.236 31 L HN 0.653 nan 8.230 nan 0.000 0.415 32 D N 2.761 123.101 120.400 -0.100 0.000 2.233 32 D HA 0.102 4.741 4.640 -0.001 0.000 0.240 32 D C 0.993 177.264 176.300 -0.050 0.000 1.074 32 D CA -0.123 53.845 54.000 -0.053 0.000 0.838 32 D CB 2.174 42.961 40.800 -0.022 0.000 1.124 32 D HN 0.746 nan 8.370 nan 0.000 0.475 33 T N 0.951 115.481 114.554 -0.039 0.000 2.867 33 T HA -0.154 4.195 4.350 -0.001 0.000 0.268 33 T C 1.103 175.799 174.700 -0.007 0.000 1.057 33 T CA 0.908 62.987 62.100 -0.036 0.000 1.136 33 T CB 0.073 68.920 68.868 -0.036 0.000 0.874 33 T HN 0.335 nan 8.240 nan 0.000 0.466 34 D N 1.046 121.462 120.400 0.027 0.000 2.144 34 D HA -0.037 4.602 4.640 -0.001 0.000 0.199 34 D C 2.296 178.628 176.300 0.053 0.000 0.984 34 D CA 0.855 54.899 54.000 0.073 0.000 0.834 34 D CB -0.205 40.648 40.800 0.089 0.000 0.955 34 D HN 0.327 nan 8.370 nan 0.000 0.465 35 V N 1.587 121.515 119.914 0.023 0.000 2.358 35 V HA -0.185 3.935 4.120 -0.001 0.000 0.246 35 V C 2.569 178.665 176.094 0.003 0.000 1.047 35 V CA 1.644 63.952 62.300 0.013 0.000 1.035 35 V CB -0.660 31.162 31.823 -0.002 0.000 0.658 35 V HN 0.157 nan 8.190 nan 0.000 0.452 36 A N -0.195 122.615 122.820 -0.017 0.000 2.019 36 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 36 A C 2.122 179.693 177.584 -0.021 0.000 1.164 36 A CA 1.691 53.710 52.037 -0.029 0.000 0.644 36 A CB -0.579 18.390 19.000 -0.053 0.000 0.805 36 A HN 0.552 nan 8.150 nan 0.000 0.449 37 I N -0.995 119.568 120.570 -0.013 0.000 2.493 37 I HA -0.196 3.974 4.170 -0.001 0.000 0.254 37 I C 2.437 178.567 176.117 0.022 0.000 1.160 37 I CA 1.640 62.930 61.300 -0.016 0.000 1.445 37 I CB -0.194 37.791 38.000 -0.025 0.000 1.086 37 I HN 0.509 nan 8.210 nan 0.000 0.433 38 E N 0.705 120.928 120.200 0.038 0.000 2.170 38 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 38 E C 2.150 178.764 176.600 0.023 0.000 0.981 38 E CA 0.528 56.954 56.400 0.043 0.000 0.830 38 E CB 0.185 29.915 29.700 0.049 0.000 0.775 38 E HN 0.476 nan 8.360 nan 0.000 0.470 39 Q N 0.129 119.935 119.800 0.011 0.000 2.020 39 Q HA -0.151 4.188 4.340 -0.001 0.000 0.202 39 Q C 2.332 178.333 176.000 0.003 0.000 0.982 39 Q CA 0.955 56.761 55.803 0.005 0.000 0.838 39 Q CB -0.104 28.633 28.738 -0.003 0.000 0.899 39 Q HN 0.065 nan 8.270 nan 0.000 0.423 40 R N 0.291 120.789 120.500 -0.003 0.000 2.148 40 R HA -0.154 4.185 4.340 -0.001 0.000 0.230 40 R C 2.587 178.887 176.300 -0.000 0.000 1.120 40 R CA 2.288 58.384 56.100 -0.007 0.000 0.902 40 R CB -1.319 28.969 30.300 -0.020 0.000 0.839 40 R HN 0.519 nan 8.270 nan 0.000 0.431 41 T N -2.914 111.643 114.554 0.005 0.000 2.915 41 T HA 0.006 4.355 4.350 -0.001 0.000 0.269 41 T C 1.438 176.150 174.700 0.020 0.000 1.071 41 T CA 1.410 63.519 62.100 0.015 0.000 1.132 41 T CB -0.238 68.647 68.868 0.029 0.000 0.878 41 T HN 0.564 nan 8.240 nan 0.000 0.479 42 G N 1.439 110.252 108.800 0.022 0.000 2.143 42 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.248 42 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.248 42 G C 0.038 174.956 174.900 0.030 0.000 0.991 42 G CA 0.051 45.164 45.100 0.022 0.000 0.689 42 G HN 0.759 nan 8.290 nan 0.000 0.522 43 R N 0.210 120.735 120.500 0.042 0.000 2.574 43 R HA 0.575 4.914 4.340 -0.001 0.000 0.288 43 R C 0.676 177.020 176.300 0.074 0.000 1.004 43 R CA -0.052 56.081 56.100 0.054 0.000 0.895 43 R CB 1.674 32.009 30.300 0.059 0.000 1.191 43 R HN 0.495 nan 8.270 nan 0.000 0.444 44 S N 1.833 117.572 115.700 0.065 0.000 2.580 44 S HA 0.047 4.516 4.470 -0.001 0.000 0.261 44 S C 1.434 176.101 174.600 0.112 0.000 1.366 44 S CA -0.329 57.914 58.200 0.072 0.000 0.996 44 S CB 0.450 63.677 63.200 0.044 0.000 0.902 44 S HN 0.612 nan 8.310 nan 0.000 0.566 45 I N 1.208 121.848 120.570 0.117 0.000 2.315 45 I HA -0.129 4.040 4.170 -0.001 0.000 0.248 45 I C 2.829 178.970 176.117 0.039 0.000 1.117 45 I CA 1.423 62.813 61.300 0.151 0.000 1.404 45 I CB -0.925 37.133 38.000 0.096 0.000 1.071 45 I HN 0.867 nan 8.210 nan 0.000 0.419 46 A N 0.389 123.207 122.820 -0.003 0.000 1.972 46 A HA -0.223 4.096 4.320 -0.001 0.000 0.219 46 A C 1.903 179.520 177.584 0.056 0.000 1.169 46 A CA 1.922 53.947 52.037 -0.020 0.000 0.635 46 A CB -0.451 18.529 19.000 -0.033 0.000 0.810 46 A HN 0.351 nan 8.150 nan 0.000 0.446 47 D N -0.181 120.261 120.400 0.070 0.000 2.162 47 D HA -0.019 4.620 4.640 -0.001 0.000 0.203 47 D C 1.818 178.183 176.300 0.109 0.000 0.967 47 D CA 0.851 54.898 54.000 0.078 0.000 0.840 47 D CB -0.243 40.593 40.800 0.061 0.000 0.972 47 D HN 0.522 nan 8.370 nan 0.000 0.482 48 I N -0.114 120.552 120.570 0.159 0.000 2.394 48 I HA -0.201 3.969 4.170 -0.001 0.000 0.251 48 I C 2.070 178.295 176.117 0.181 0.000 1.136 48 I CA 0.578 61.995 61.300 0.196 0.000 1.425 48 I CB -0.069 38.139 38.000 0.347 0.000 1.079 48 I HN -0.124 nan 8.210 nan 0.000 0.425 49 F N 1.151 121.107 119.950 0.009 0.000 2.094 49 F HA -0.074 4.452 4.527 -0.001 0.000 0.291 49 F C 2.608 178.390 175.800 -0.030 0.000 1.109 49 F CA 1.476 59.439 58.000 -0.062 0.000 1.221 49 F CB -0.327 38.542 39.000 -0.218 0.000 1.014 49 F HN -0.057 nan 8.300 nan 0.000 0.473 50 A N -0.951 122.001 122.820 0.219 0.000 1.978 50 A HA -0.180 4.140 4.320 -0.001 0.000 0.220 50 A C 2.083 179.705 177.584 0.063 0.000 1.170 50 A CA 2.440 54.550 52.037 0.123 0.000 0.636 50 A CB -1.213 17.837 19.000 0.082 0.000 0.810 50 A HN 0.445 nan 8.150 nan 0.000 0.448 51 T N -0.840 113.747 114.554 0.054 0.000 2.953 51 T HA -0.003 4.346 4.350 -0.001 0.000 0.247 51 T C 1.181 175.886 174.700 0.007 0.000 1.029 51 T CA 1.134 63.252 62.100 0.030 0.000 1.144 51 T CB -0.127 68.762 68.868 0.035 0.000 0.870 51 T HN 0.457 nan 8.240 nan 0.000 0.446 52 D N 0.379 120.778 120.400 -0.001 0.000 2.392 52 D HA 0.330 4.969 4.640 -0.001 0.000 0.206 52 D C 1.123 177.370 176.300 -0.089 0.000 1.046 52 D CA 0.588 54.572 54.000 -0.027 0.000 0.865 52 D CB 0.644 41.442 40.800 -0.004 0.000 0.969 52 D HN 0.492 nan 8.370 nan 0.000 0.509 53 G N 1.842 110.541 108.800 -0.169 0.000 2.690 53 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.686 53 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.686 53 G C 0.472 175.020 174.900 -0.587 0.000 1.277 53 G CA -0.017 44.888 45.100 -0.325 0.000 0.799 53 G HN 0.097 nan 8.290 nan 0.000 0.613 54 E N -0.113 119.558 120.200 -0.882 0.000 2.085 54 E HA -0.230 4.120 4.350 -0.001 0.000 0.194 54 E C 2.308 178.768 176.600 -0.235 0.000 0.994 54 E CA 2.047 57.924 56.400 -0.873 0.000 0.801 54 E CB -0.059 29.359 29.700 -0.470 0.000 0.743 54 E HN 0.468 nan 8.360 nan 0.000 0.453 55 Q N 0.461 120.166 119.800 -0.157 0.000 2.124 55 Q HA -0.186 4.154 4.340 -0.001 0.000 0.202 55 Q C 1.778 177.749 176.000 -0.049 0.000 0.977 55 Q CA 1.757 57.520 55.803 -0.065 0.000 0.850 55 Q CB -0.133 28.571 28.738 -0.056 0.000 0.901 55 Q HN 0.270 nan 8.270 nan 0.000 0.429 56 E N -0.778 119.384 120.200 -0.064 0.000 2.107 56 E HA -0.132 4.217 4.350 -0.001 0.000 0.191 56 E C 1.518 178.111 176.600 -0.012 0.000 0.982 56 E CA 0.746 57.123 56.400 -0.038 0.000 0.809 56 E CB -0.444 29.234 29.700 -0.036 0.000 0.756 56 E HN 0.350 nan 8.360 nan 0.000 0.459 57 F N 1.259 121.127 119.950 -0.137 0.000 2.134 57 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 57 F C 1.932 177.726 175.800 -0.011 0.000 1.097 57 F CA 1.536 59.502 58.000 -0.057 0.000 1.264 57 F CB -0.035 38.935 39.000 -0.049 0.000 1.001 57 F HN -0.035 nan 8.300 nan 0.000 0.479 58 R N 0.377 120.871 120.500 -0.010 0.000 2.115 58 R HA -0.117 4.223 4.340 -0.001 0.000 0.230 58 R C 2.381 178.607 176.300 -0.124 0.000 1.111 58 R CA 1.253 57.314 56.100 -0.065 0.000 0.976 58 R CB -0.981 29.348 30.300 0.049 0.000 0.870 58 R HN 0.376 nan 8.270 nan 0.000 0.445 59 R N 0.750 121.190 120.500 -0.100 0.000 2.066 59 R HA -0.014 4.326 4.340 -0.001 0.000 0.232 59 R C 2.292 178.519 176.300 -0.122 0.000 1.131 59 R CA 1.168 57.215 56.100 -0.087 0.000 0.955 59 R CB -0.195 30.068 30.300 -0.061 0.000 0.851 59 R HN 0.117 nan 8.270 nan 0.000 0.432 60 I N 0.735 121.204 120.570 -0.167 0.000 2.179 60 I HA -0.264 3.905 4.170 -0.001 0.000 0.242 60 I C 2.596 178.573 176.117 -0.234 0.000 1.088 60 I CA 1.585 62.775 61.300 -0.183 0.000 1.357 60 I CB -0.457 37.423 38.000 -0.200 0.000 1.051 60 I HN 0.402 nan 8.210 nan 0.000 0.409 61 E N 1.259 121.235 120.200 -0.374 0.000 2.058 61 E HA -0.313 4.036 4.350 -0.001 0.000 0.194 61 E C 2.122 178.619 176.600 -0.171 0.000 0.997 61 E CA 1.642 57.844 56.400 -0.330 0.000 0.801 61 E CB -0.055 29.383 29.700 -0.437 0.000 0.746 61 E HN 0.467 nan 8.360 nan 0.000 0.450 62 E N -0.001 120.118 120.200 -0.136 0.000 2.110 62 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 62 E C 1.567 178.123 176.600 -0.073 0.000 0.988 62 E CA 1.558 57.908 56.400 -0.083 0.000 0.804 62 E CB 0.077 29.739 29.700 -0.063 0.000 0.745 62 E HN 0.298 nan 8.360 nan 0.000 0.458 63 D N -0.145 120.207 120.400 -0.081 0.000 2.117 63 D HA -0.126 4.514 4.640 -0.001 0.000 0.198 63 D C 2.026 178.289 176.300 -0.060 0.000 0.982 63 D CA 0.762 54.725 54.000 -0.062 0.000 0.828 63 D CB -0.163 40.601 40.800 -0.060 0.000 0.967 63 D HN 0.109 nan 8.370 nan 0.000 0.464 64 V N 0.736 120.603 119.914 -0.078 0.000 2.358 64 V HA -0.186 3.934 4.120 -0.001 0.000 0.246 64 V C 2.623 178.679 176.094 -0.063 0.000 1.047 64 V CA 0.921 63.179 62.300 -0.070 0.000 1.035 64 V CB -0.258 31.513 31.823 -0.086 0.000 0.658 64 V HN 0.044 nan 8.190 nan 0.000 0.452 65 V N -0.109 119.764 119.914 -0.069 0.000 2.261 65 V HA -0.283 3.837 4.120 -0.001 0.000 0.246 65 V C 2.554 178.610 176.094 -0.063 0.000 1.047 65 V CA 2.228 64.489 62.300 -0.065 0.000 1.015 65 V CB -0.781 31.003 31.823 -0.064 0.000 0.642 65 V HN 0.459 nan 8.190 nan 0.000 0.446 66 R N 0.061 120.529 120.500 -0.053 0.000 2.091 66 R HA -0.170 4.169 4.340 -0.001 0.000 0.238 66 R C 2.411 178.697 176.300 -0.023 0.000 1.136 66 R CA 1.592 57.668 56.100 -0.039 0.000 0.959 66 R CB -0.635 29.649 30.300 -0.026 0.000 0.856 66 R HN 0.559 nan 8.270 nan 0.000 0.437 67 A N 1.035 123.842 122.820 -0.022 0.000 1.898 67 A HA -0.085 4.234 4.320 -0.001 0.000 0.216 67 A C 2.362 179.949 177.584 0.005 0.000 1.181 67 A CA 1.590 53.623 52.037 -0.007 0.000 0.620 67 A CB -0.650 18.342 19.000 -0.012 0.000 0.819 67 A HN 0.402 nan 8.150 nan 0.000 0.442 68 A N -0.173 122.641 122.820 -0.010 0.000 1.902 68 A HA -0.047 4.273 4.320 -0.001 0.000 0.217 68 A C 2.094 179.702 177.584 0.039 0.000 1.181 68 A CA 1.468 53.511 52.037 0.011 0.000 0.623 68 A CB -0.648 18.329 19.000 -0.037 0.000 0.818 68 A HN 0.472 nan 8.150 nan 0.000 0.443 69 L N -1.165 120.043 121.223 -0.025 0.000 2.265 69 L HA -0.172 4.167 4.340 -0.001 0.000 0.215 69 L C 2.784 179.695 176.870 0.069 0.000 1.117 69 L CA 0.886 55.685 54.840 -0.068 0.000 0.782 69 L CB -0.323 41.577 42.059 -0.265 0.000 0.914 69 L HN 0.484 nan 8.230 nan 0.000 0.441 70 A N -1.113 121.744 122.820 0.061 0.000 1.973 70 A HA -0.035 4.284 4.320 -0.001 0.000 0.210 70 A C 1.729 179.352 177.584 0.066 0.000 1.200 70 A CA 0.653 52.734 52.037 0.074 0.000 0.707 70 A CB 0.065 19.095 19.000 0.051 0.000 0.862 70 A HN 0.268 nan 8.150 nan 0.000 0.461 71 D N -1.534 118.907 120.400 0.069 0.000 2.389 71 D HA 0.089 4.728 4.640 -0.001 0.000 0.206 71 D C -0.169 176.195 176.300 0.107 0.000 1.055 71 D CA 0.262 54.303 54.000 0.070 0.000 0.856 71 D CB 0.061 40.895 40.800 0.057 0.000 0.957 71 D HN 0.508 nan 8.370 nan 0.000 0.509 72 H N 1.092 120.170 119.070 0.014 0.000 2.517 72 H HA 0.160 4.716 4.556 -0.001 0.000 0.317 72 H C -0.057 175.286 175.328 0.024 0.000 1.080 72 H CA 0.029 56.085 56.048 0.013 0.000 1.301 72 H CB 0.996 30.761 29.762 0.005 0.000 1.425 72 H HN -0.302 nan 8.280 nan 0.000 0.471 73 D N 2.775 122.913 120.400 -0.437 0.000 2.440 73 D HA 0.153 4.793 4.640 -0.001 0.000 0.216 73 D C 0.850 176.919 176.300 -0.385 0.000 1.150 73 D CA 0.216 54.042 54.000 -0.290 0.000 0.832 73 D CB 0.506 41.220 40.800 -0.143 0.000 0.992 73 D HN 0.830 nan 8.370 nan 0.000 0.502 74 G N -0.147 108.152 108.800 -0.834 0.000 3.227 74 G HA2 0.376 4.335 3.960 -0.001 0.000 0.171 74 G HA3 0.376 4.335 3.960 -0.001 0.000 0.171 74 G C -0.307 174.558 174.900 -0.058 0.000 1.463 74 G CA -0.085 44.791 45.100 -0.373 0.000 1.016 74 G HN 0.003 nan 8.290 nan 0.000 0.594 75 V N 0.762 120.795 119.914 0.198 0.000 2.394 75 V HA 0.484 4.603 4.120 -0.001 0.000 0.282 75 V C -0.775 175.467 176.094 0.246 0.000 1.031 75 V CA -0.498 61.911 62.300 0.183 0.000 0.881 75 V CB 1.268 33.157 31.823 0.109 0.000 0.982 75 V HN 0.463 nan 8.190 nan 0.000 0.451 76 L N 5.025 126.348 121.223 0.166 0.000 2.305 76 L HA 0.606 4.946 4.340 -0.001 0.000 0.284 76 L C 0.131 177.016 176.870 0.025 0.000 1.013 76 L CA 0.461 55.344 54.840 0.071 0.000 0.819 76 L CB 1.826 43.931 42.059 0.077 0.000 1.227 76 L HN 0.618 nan 8.230 nan 0.000 0.417 77 S N 5.809 121.506 115.700 -0.005 0.000 2.422 77 S HA 0.533 5.002 4.470 -0.001 0.000 0.308 77 S C -0.417 174.179 174.600 -0.007 0.000 1.097 77 S CA -0.430 57.768 58.200 -0.003 0.000 1.099 77 S CB 0.804 64.002 63.200 -0.003 0.000 0.976 77 S HN 0.494 nan 8.310 nan 0.000 0.471 78 L N 3.422 124.645 121.223 0.000 0.000 2.326 78 L HA 0.517 4.856 4.340 -0.001 0.000 0.278 78 L C 1.009 177.898 176.870 0.033 0.000 1.092 78 L CA 0.222 55.069 54.840 0.011 0.000 0.810 78 L CB 0.551 42.622 42.059 0.019 0.000 1.153 78 L HN 0.736 nan 8.230 nan 0.000 0.439 79 G N 2.441 111.271 108.800 0.050 0.000 2.432 79 G HA2 0.290 4.249 3.960 -0.001 0.000 0.239 79 G HA3 0.290 4.249 3.960 -0.001 0.000 0.239 79 G C 1.015 175.983 174.900 0.114 0.000 1.291 79 G CA 0.056 45.207 45.100 0.084 0.000 0.863 79 G HN 0.985 nan 8.290 nan 0.000 0.560 80 G N 1.578 110.451 108.800 0.122 0.000 2.545 80 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.222 80 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.222 80 G C 1.561 176.590 174.900 0.216 0.000 1.126 80 G CA 1.375 46.587 45.100 0.186 0.000 0.754 80 G HN 1.034 nan 8.290 nan 0.000 0.583 81 G N -0.025 108.869 108.800 0.157 0.000 3.042 81 G HA2 0.341 4.301 3.960 -0.001 0.000 0.212 81 G HA3 0.341 4.301 3.960 -0.001 0.000 0.212 81 G C 1.773 176.741 174.900 0.114 0.000 1.166 81 G CA 1.093 46.269 45.100 0.126 0.000 0.767 81 G HN 0.594 nan 8.290 nan 0.000 0.546 82 A N 1.128 124.019 122.820 0.118 0.000 1.917 82 A HA -0.105 4.214 4.320 -0.001 0.000 0.219 82 A C 2.582 180.194 177.584 0.048 0.000 1.182 82 A CA 2.305 54.384 52.037 0.071 0.000 0.633 82 A CB -0.831 18.201 19.000 0.052 0.000 0.819 82 A HN 0.926 nan 8.150 nan 0.000 0.448 83 V N -1.544 118.407 119.914 0.062 0.000 3.241 83 V HA -0.114 4.005 4.120 -0.001 0.000 0.269 83 V C 2.047 178.123 176.094 -0.032 0.000 1.151 83 V CA 2.131 64.441 62.300 0.017 0.000 1.158 83 V CB -2.037 29.803 31.823 0.027 0.000 0.764 83 V HN 0.716 nan 8.190 nan 0.000 0.508 84 T N -2.573 111.968 114.554 -0.021 0.000 3.085 84 T HA 0.103 4.452 4.350 -0.001 0.000 0.263 84 T C 0.928 175.621 174.700 -0.011 0.000 1.127 84 T CA 0.701 62.783 62.100 -0.031 0.000 1.103 84 T CB -0.429 68.432 68.868 -0.013 0.000 0.921 84 T HN 0.489 nan 8.240 nan 0.000 0.510 85 S N 3.426 119.125 115.700 -0.001 0.000 2.430 85 S HA 0.324 4.794 4.470 -0.001 0.000 0.289 85 S C -1.756 172.838 174.600 -0.010 0.000 1.143 85 S CA -1.152 57.046 58.200 -0.003 0.000 1.067 85 S CB 1.554 64.752 63.200 -0.003 0.000 0.964 85 S HN 0.169 nan 8.310 nan 0.000 0.485 86 P HA -0.117 nan 4.420 nan 0.000 0.216 86 P C 1.681 178.976 177.300 -0.009 0.000 1.153 86 P CA 0.995 64.088 63.100 -0.011 0.000 0.858 86 P CB -0.002 31.692 31.700 -0.011 0.000 0.789 87 G N -0.783 108.011 108.800 -0.010 0.000 2.432 87 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.219 87 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.219 87 G C 1.583 176.477 174.900 -0.011 0.000 1.135 87 G CA 0.479 45.573 45.100 -0.010 0.000 0.767 87 G HN 0.182 nan 8.290 nan 0.000 0.550 88 V N 0.378 120.284 119.914 -0.014 0.000 2.407 88 V HA -0.070 4.050 4.120 -0.001 0.000 0.245 88 V C 2.883 178.973 176.094 -0.008 0.000 1.041 88 V CA 1.439 63.729 62.300 -0.016 0.000 1.040 88 V CB -0.346 31.469 31.823 -0.014 0.000 0.671 88 V HN 0.301 nan 8.190 nan 0.000 0.455 89 R N 0.196 120.694 120.500 -0.003 0.000 2.096 89 R HA -0.122 4.217 4.340 -0.001 0.000 0.235 89 R C 2.381 178.688 176.300 0.012 0.000 1.127 89 R CA 1.478 57.579 56.100 0.002 0.000 0.968 89 R CB -0.527 29.770 30.300 -0.006 0.000 0.861 89 R HN 0.534 nan 8.270 nan 0.000 0.440 90 A N 1.217 124.042 122.820 0.010 0.000 1.898 90 A HA -0.036 4.283 4.320 -0.001 0.000 0.216 90 A C 2.346 179.951 177.584 0.034 0.000 1.181 90 A CA 1.463 53.511 52.037 0.019 0.000 0.620 90 A CB -0.464 18.542 19.000 0.011 0.000 0.819 90 A HN 0.367 nan 8.150 nan 0.000 0.442 91 A N -0.450 122.383 122.820 0.021 0.000 2.019 91 A HA 0.043 4.363 4.320 -0.001 0.000 0.219 91 A C 1.985 179.598 177.584 0.048 0.000 1.164 91 A CA 1.244 53.296 52.037 0.026 0.000 0.644 91 A CB -0.489 18.501 19.000 -0.016 0.000 0.805 91 A HN 0.466 nan 8.150 nan 0.000 0.449 92 L N -0.480 120.764 121.223 0.036 0.000 2.478 92 L HA 0.081 4.421 4.340 -0.001 0.000 0.223 92 L C 1.485 178.477 176.870 0.203 0.000 1.140 92 L CA -0.044 54.836 54.840 0.067 0.000 0.842 92 L CB -0.496 41.578 42.059 0.025 0.000 0.953 92 L HN 0.390 nan 8.230 nan 0.000 0.452 93 A N 0.363 123.272 122.820 0.148 0.000 2.561 93 A HA 0.326 4.646 4.320 -0.001 0.000 0.251 93 A C 1.435 179.079 177.584 0.100 0.000 1.062 93 A CA 0.847 52.947 52.037 0.105 0.000 0.761 93 A CB -0.389 18.648 19.000 0.062 0.000 0.986 93 A HN 0.594 nan 8.150 nan 0.000 0.510 94 G N 1.772 110.599 108.800 0.045 0.000 2.217 94 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.246 94 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.246 94 G C 0.338 175.174 174.900 -0.106 0.000 0.990 94 G CA 0.425 45.498 45.100 -0.044 0.000 0.627 94 G HN 1.000 nan 8.290 nan 0.000 0.522 95 H N 0.565 119.645 119.070 0.017 0.000 2.508 95 H HA 0.434 4.990 4.556 -0.001 0.000 0.358 95 H C 0.015 175.358 175.328 0.024 0.000 1.212 95 H CA 0.751 56.811 56.048 0.021 0.000 1.356 95 H CB 0.867 30.644 29.762 0.024 0.000 1.525 95 H HN 0.097 nan 8.280 nan 0.000 0.578 96 T N 2.657 117.302 114.554 0.152 0.000 2.782 96 T HA 0.217 4.567 4.350 -0.001 0.000 0.298 96 T C 0.096 174.859 174.700 0.106 0.000 0.944 96 T CA -0.495 61.664 62.100 0.098 0.000 1.001 96 T CB -0.320 68.591 68.868 0.072 0.000 0.932 96 T HN 0.170 nan 8.240 nan 0.000 0.524 97 V N 4.913 124.885 119.914 0.097 0.000 2.357 97 V HA 0.334 4.453 4.120 -0.001 0.000 0.284 97 V C 0.113 176.264 176.094 0.096 0.000 1.018 97 V CA -0.825 61.528 62.300 0.089 0.000 0.841 97 V CB 1.606 33.479 31.823 0.083 0.000 0.991 97 V HN 0.610 nan 8.190 nan 0.000 0.437 98 V N 5.794 125.762 119.914 0.091 0.000 2.350 98 V HA 0.270 4.389 4.120 -0.001 0.000 0.276 98 V C -0.581 175.591 176.094 0.131 0.000 1.028 98 V CA -0.674 61.687 62.300 0.102 0.000 0.860 98 V CB 1.085 32.953 31.823 0.074 0.000 0.990 98 V HN 0.754 nan 8.190 nan 0.000 0.453 99 Y N 6.420 126.714 120.300 -0.011 0.000 2.454 99 Y HA 0.470 5.019 4.550 -0.001 0.000 0.345 99 Y C -0.020 175.844 175.900 -0.060 0.000 0.970 99 Y CA -1.602 56.465 58.100 -0.055 0.000 1.204 99 Y CB 0.778 39.236 38.460 -0.003 0.000 1.122 99 Y HN 0.539 nan 8.280 nan 0.000 0.514 100 L N 6.818 127.965 121.223 -0.127 0.000 2.462 100 L HA 0.193 4.532 4.340 -0.001 0.000 0.283 100 L C 0.411 176.984 176.870 -0.495 0.000 1.166 100 L CA 0.119 54.813 54.840 -0.244 0.000 0.964 100 L CB -0.007 41.979 42.059 -0.122 0.000 1.294 100 L HN 0.613 nan 8.230 nan 0.000 0.449 101 E N 3.629 123.384 120.200 -0.742 0.000 2.331 101 E HA 0.516 4.865 4.350 -0.001 0.000 0.272 101 E C -0.939 175.466 176.600 -0.325 0.000 1.036 101 E CA -0.354 55.553 56.400 -0.822 0.000 0.864 101 E CB 1.613 30.797 29.700 -0.860 0.000 1.035 101 E HN 0.475 nan 8.360 nan 0.000 0.408 102 I N 2.170 122.637 120.570 -0.171 0.000 2.913 102 I HA 0.247 4.416 4.170 -0.001 0.000 0.302 102 I C -0.748 175.386 176.117 0.027 0.000 1.246 102 I CA -0.617 60.654 61.300 -0.049 0.000 1.010 102 I CB 2.078 40.078 38.000 -0.001 0.000 1.259 102 I HN 0.689 nan 8.210 nan 0.000 0.434 103 S N 4.464 120.186 115.700 0.037 0.000 2.617 103 S HA 0.472 4.942 4.470 -0.001 0.000 0.269 103 S C 1.030 175.703 174.600 0.122 0.000 1.292 103 S CA 0.013 58.253 58.200 0.066 0.000 1.010 103 S CB 1.703 64.927 63.200 0.040 0.000 0.944 103 S HN 0.817 nan 8.310 nan 0.000 0.536 104 A N 2.103 125.008 122.820 0.142 0.000 1.908 104 A HA 0.058 4.378 4.320 -0.001 0.000 0.218 104 A C 2.367 180.057 177.584 0.178 0.000 1.181 104 A CA 1.944 54.118 52.037 0.227 0.000 0.627 104 A CB -1.658 17.441 19.000 0.165 0.000 0.818 104 A HN 1.336 nan 8.150 nan 0.000 0.445 105 A N -0.639 122.233 122.820 0.086 0.000 1.898 105 A HA -0.123 4.196 4.320 -0.001 0.000 0.216 105 A C 1.967 179.548 177.584 -0.005 0.000 1.181 105 A CA 2.039 54.094 52.037 0.030 0.000 0.620 105 A CB -0.449 18.564 19.000 0.021 0.000 0.819 105 A HN 0.516 nan 8.150 nan 0.000 0.442 106 E N -0.127 120.080 120.200 0.011 0.000 2.204 106 E HA -0.013 4.336 4.350 -0.001 0.000 0.194 106 E C 1.887 178.466 176.600 -0.035 0.000 0.989 106 E CA 1.174 57.566 56.400 -0.012 0.000 0.824 106 E CB -0.520 29.179 29.700 -0.002 0.000 0.756 106 E HN 0.458 nan 8.360 nan 0.000 0.477 107 G N -0.343 108.452 108.800 -0.008 0.000 2.394 107 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.215 107 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.215 107 G C 1.663 176.290 174.900 -0.454 0.000 1.165 107 G CA 0.752 45.800 45.100 -0.087 0.000 0.784 107 G HN 0.225 nan 8.290 nan 0.000 0.535 108 V N 0.917 120.551 119.914 -0.467 0.000 2.287 108 V HA -0.226 3.893 4.120 -0.001 0.000 0.248 108 V C 2.774 178.717 176.094 -0.251 0.000 1.053 108 V CA 2.278 64.315 62.300 -0.438 0.000 1.027 108 V CB -0.550 31.144 31.823 -0.215 0.000 0.646 108 V HN 0.404 nan 8.190 nan 0.000 0.447 109 R N 0.209 120.615 120.500 -0.156 0.000 2.103 109 R HA -0.160 4.179 4.340 -0.001 0.000 0.242 109 R C 1.945 178.185 176.300 -0.100 0.000 1.142 109 R CA 1.369 57.408 56.100 -0.101 0.000 0.960 109 R CB -0.104 30.156 30.300 -0.066 0.000 0.858 109 R HN 0.336 nan 8.270 nan 0.000 0.439 110 R N 0.972 121.405 120.500 -0.112 0.000 2.404 110 R HA 0.048 4.387 4.340 -0.001 0.000 0.236 110 R C -0.047 176.193 176.300 -0.101 0.000 1.044 110 R CA 0.554 56.602 56.100 -0.085 0.000 1.133 110 R CB 0.214 30.479 30.300 -0.060 0.000 1.142 110 R HN 0.393 nan 8.270 nan 0.000 0.512 111 T N -4.504 109.967 114.554 -0.138 0.000 2.762 111 T HA 0.712 5.062 4.350 -0.001 0.000 0.301 111 T C 0.145 174.779 174.700 -0.109 0.000 1.299 111 T CA -0.246 61.777 62.100 -0.128 0.000 1.005 111 T CB 2.681 71.432 68.868 -0.194 0.000 1.377 111 T HN 0.244 nan 8.240 nan 0.000 0.504 112 G N -0.993 107.761 108.800 -0.077 0.000 2.525 112 G HA2 0.452 4.412 3.960 -0.001 0.000 0.685 112 G HA3 0.452 4.412 3.960 -0.001 0.000 0.685 112 G C 0.429 175.306 174.900 -0.039 0.000 1.290 112 G CA 0.063 45.129 45.100 -0.058 0.000 0.915 112 G HN 2.381 nan 8.290 nan 0.000 0.548 122 G N -0.680 108.122 108.800 0.003 0.000 2.857 122 G HA2 0.764 4.723 3.960 -0.001 0.000 0.217 122 G HA3 0.764 4.723 3.960 -0.001 0.000 0.217 122 G C -2.425 172.479 174.900 0.006 0.000 1.357 122 G CA -0.888 44.214 45.100 0.004 0.000 1.033 122 G HN 0.782 nan 8.290 nan 0.000 0.571 123 P HA 0.261 nan 4.420 nan 0.000 0.282 123 P C -1.200 176.108 177.300 0.013 0.000 1.249 123 P CA -0.336 62.771 63.100 0.012 0.000 0.806 123 P CB 1.533 33.241 31.700 0.014 0.000 0.984 124 D N 1.290 121.700 120.400 0.015 0.000 2.294 124 D HA 0.109 4.748 4.640 -0.001 0.000 0.250 124 D C 1.160 177.474 176.300 0.024 0.000 1.058 124 D CA -0.746 53.263 54.000 0.014 0.000 0.950 124 D CB 1.587 42.392 40.800 0.010 0.000 1.158 124 D HN 0.373 nan 8.370 nan 0.000 0.453 125 R N 1.001 121.513 120.500 0.020 0.000 2.224 125 R HA -0.338 4.002 4.340 -0.001 0.000 0.251 125 R C 1.945 178.280 176.300 0.059 0.000 1.123 125 R CA 2.811 58.929 56.100 0.031 0.000 0.944 125 R CB -0.858 29.448 30.300 0.010 0.000 0.910 125 R HN 0.636 nan 8.270 nan 0.000 0.440 126 A N 0.171 123.012 122.820 0.037 0.000 1.972 126 A HA -0.203 4.117 4.320 -0.001 0.000 0.219 126 A C 2.037 179.681 177.584 0.100 0.000 1.169 126 A CA 1.694 53.762 52.037 0.053 0.000 0.635 126 A CB -0.543 18.463 19.000 0.009 0.000 0.810 126 A HN 0.679 nan 8.150 nan 0.000 0.446 127 E N -0.255 119.985 120.200 0.067 0.000 2.152 127 E HA -0.155 4.194 4.350 -0.001 0.000 0.192 127 E C 1.883 178.523 176.600 0.067 0.000 0.983 127 E CA 1.085 57.521 56.400 0.060 0.000 0.818 127 E CB -0.035 29.686 29.700 0.036 0.000 0.758 127 E HN 0.631 nan 8.360 nan 0.000 0.467 128 K N -0.467 119.977 120.400 0.073 0.000 2.062 128 K HA -0.150 4.170 4.320 -0.001 0.000 0.205 128 K C 2.058 178.708 176.600 0.082 0.000 1.051 128 K CA 1.125 57.448 56.287 0.060 0.000 0.941 128 K CB -0.246 32.284 32.500 0.049 0.000 0.719 128 K HN 0.176 nan 8.250 nan 0.000 0.440 129 Y N 1.923 122.226 120.300 0.005 0.000 2.242 129 Y HA -0.157 4.392 4.550 -0.001 0.000 0.291 129 Y C 2.083 177.995 175.900 0.020 0.000 1.137 129 Y CA 1.359 59.466 58.100 0.013 0.000 1.181 129 Y CB 0.083 38.551 38.460 0.012 0.000 0.989 129 Y HN -0.092 nan 8.280 nan 0.000 0.527 130 R N -0.176 120.447 120.500 0.206 0.000 2.073 130 R HA -0.141 4.198 4.340 -0.001 0.000 0.234 130 R C 2.512 178.818 176.300 0.010 0.000 1.134 130 R CA 1.184 57.356 56.100 0.120 0.000 0.952 130 R CB -0.631 29.741 30.300 0.119 0.000 0.850 130 R HN 0.440 nan 8.270 nan 0.000 0.433 131 A N 0.996 123.819 122.820 0.005 0.000 1.933 131 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 131 A C 2.024 179.575 177.584 -0.056 0.000 1.175 131 A CA 1.041 53.068 52.037 -0.018 0.000 0.628 131 A CB -0.390 18.605 19.000 -0.007 0.000 0.814 131 A HN 0.206 nan 8.150 nan 0.000 0.444 132 L N -0.885 120.282 121.223 -0.093 0.000 2.093 132 L HA -0.042 4.298 4.340 -0.001 0.000 0.208 132 L C 2.466 179.241 176.870 -0.159 0.000 1.085 132 L CA 2.248 57.010 54.840 -0.130 0.000 0.755 132 L CB -0.486 41.478 42.059 -0.159 0.000 0.904 132 L HN 0.540 nan 8.230 nan 0.000 0.435 133 M N -1.408 118.067 119.600 -0.210 0.000 2.175 133 M HA -0.164 4.316 4.480 -0.001 0.000 0.264 133 M C 2.103 178.365 176.300 -0.064 0.000 1.063 133 M CA 1.788 57.004 55.300 -0.140 0.000 1.119 133 M CB -0.105 32.413 32.600 -0.136 0.000 1.377 133 M HN 0.313 nan 8.290 nan 0.000 0.415 134 A N 0.341 123.129 122.820 -0.053 0.000 1.933 134 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 134 A C 2.119 179.665 177.584 -0.064 0.000 1.175 134 A CA 1.760 53.776 52.037 -0.035 0.000 0.628 134 A CB -0.563 18.424 19.000 -0.021 0.000 0.814 134 A HN 0.537 nan 8.150 nan 0.000 0.444 135 K N -1.269 119.080 120.400 -0.086 0.000 2.228 135 K HA -0.001 4.318 4.320 -0.001 0.000 0.202 135 K C 2.163 178.657 176.600 -0.178 0.000 1.051 135 K CA 0.565 56.789 56.287 -0.106 0.000 0.960 135 K CB 0.004 32.450 32.500 -0.089 0.000 0.743 135 K HN 0.274 nan 8.250 nan 0.000 0.458 136 R N -0.199 120.161 120.500 -0.233 0.000 2.105 136 R HA 0.129 4.468 4.340 -0.001 0.000 0.214 136 R C 2.244 178.162 176.300 -0.636 0.000 1.091 136 R CA 0.832 56.640 56.100 -0.488 0.000 1.007 136 R CB -0.515 29.511 30.300 -0.456 0.000 0.912 136 R HN 0.084 nan 8.270 nan 0.000 0.450 137 A N 2.544 125.222 122.820 -0.237 0.000 1.903 137 A HA -0.153 4.166 4.320 -0.001 0.000 0.219 137 A C -0.501 177.002 177.584 -0.136 0.000 1.191 137 A CA 1.628 53.649 52.037 -0.028 0.000 0.638 137 A CB -1.589 17.485 19.000 0.123 0.000 0.823 137 A HN 0.189 nan 8.150 nan 0.000 0.451 138 P HA -0.136 nan 4.420 nan 0.000 0.216 138 P C 1.408 178.611 177.300 -0.163 0.000 1.150 138 P CA 0.947 63.983 63.100 -0.107 0.000 0.837 138 P CB -0.151 31.496 31.700 -0.088 0.000 0.786 139 L N -2.934 118.129 121.223 -0.267 0.000 2.156 139 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 139 L C 2.387 179.102 176.870 -0.259 0.000 1.095 139 L CA 1.284 55.964 54.840 -0.268 0.000 0.770 139 L CB -0.947 40.917 42.059 -0.324 0.000 0.914 139 L HN -0.023 nan 8.230 nan 0.000 0.439 140 Y N 0.237 120.333 120.300 -0.341 0.000 2.242 140 Y HA -0.111 4.439 4.550 -0.002 0.000 0.291 140 Y C 2.709 178.258 175.900 -0.586 0.000 1.137 140 Y CA 0.613 58.351 58.100 -0.604 0.000 1.181 140 Y CB -0.571 37.146 38.460 -1.239 0.000 0.989 140 Y HN 0.064 nan 8.280 nan 0.000 0.527 141 R N -0.045 120.281 120.500 -0.290 0.000 2.092 141 R HA -0.142 4.198 4.340 -0.001 0.000 0.231 141 R C 2.335 178.613 176.300 -0.037 0.000 1.119 141 R CA 1.340 57.388 56.100 -0.088 0.000 0.970 141 R CB -0.378 29.923 30.300 0.002 0.000 0.864 141 R HN 0.292 nan 8.270 nan 0.000 0.440 142 R N 1.435 121.900 120.500 -0.058 0.000 2.096 142 R HA -0.098 4.241 4.340 -0.001 0.000 0.235 142 R C 2.004 178.298 176.300 -0.010 0.000 1.127 142 R CA 1.720 57.802 56.100 -0.030 0.000 0.968 142 R CB 0.026 30.300 30.300 -0.044 0.000 0.861 142 R HN 0.257 nan 8.270 nan 0.000 0.440 143 V N -2.329 117.578 119.914 -0.012 0.000 3.650 143 V HA 0.433 4.552 4.120 -0.001 0.000 0.271 143 V C 0.753 176.870 176.094 0.039 0.000 1.281 143 V CA 0.122 62.433 62.300 0.017 0.000 1.120 143 V CB -0.112 31.725 31.823 0.024 0.000 0.856 143 V HN 0.255 nan 8.190 nan 0.000 0.443 144 A N 1.560 124.403 122.820 0.038 0.000 2.425 144 A HA 0.509 4.829 4.320 -0.001 0.000 0.249 144 A C 1.265 178.899 177.584 0.083 0.000 1.084 144 A CA 0.606 52.693 52.037 0.083 0.000 0.781 144 A CB 0.419 19.503 19.000 0.139 0.000 1.019 144 A HN 0.766 nan 8.150 nan 0.000 0.490 145 T N -0.556 114.051 114.554 0.088 0.000 2.985 145 T HA 0.407 4.757 4.350 -0.001 0.000 0.254 145 T C 0.260 175.009 174.700 0.082 0.000 1.021 145 T CA 0.444 62.588 62.100 0.074 0.000 0.957 145 T CB -0.139 68.768 68.868 0.065 0.000 1.047 145 T HN 0.695 nan 8.240 nan 0.000 0.511 146 M N 1.426 121.089 119.600 0.104 0.000 2.255 146 M HA 0.453 4.932 4.480 -0.001 0.000 0.275 146 M C -1.972 174.411 176.300 0.138 0.000 1.050 146 M CA -0.535 54.832 55.300 0.112 0.000 0.978 146 M CB 2.084 34.745 32.600 0.102 0.000 1.761 146 M HN -0.094 nan 8.290 nan 0.000 0.479 147 R N 3.628 124.205 120.500 0.128 0.000 2.215 147 R HA 0.598 4.937 4.340 -0.001 0.000 0.336 147 R C -1.260 175.034 176.300 -0.011 0.000 0.996 147 R CA -0.608 55.549 56.100 0.095 0.000 0.847 147 R CB 1.721 32.090 30.300 0.116 0.000 1.127 147 R HN 0.489 nan 8.270 nan 0.000 0.465 148 V N 3.481 123.337 119.914 -0.096 0.000 2.357 148 V HA 0.101 4.220 4.120 -0.001 0.000 0.284 148 V C -0.118 175.825 176.094 -0.251 0.000 1.018 148 V CA -0.845 61.338 62.300 -0.195 0.000 0.841 148 V CB 1.524 33.264 31.823 -0.139 0.000 0.991 148 V HN 0.592 nan 8.190 nan 0.000 0.437 149 D N 3.446 123.694 120.400 -0.253 0.000 2.390 149 D HA 0.263 4.902 4.640 -0.001 0.000 0.249 149 D C 1.031 177.221 176.300 -0.183 0.000 1.144 149 D CA 0.339 54.216 54.000 -0.205 0.000 0.880 149 D CB 1.628 42.336 40.800 -0.154 0.000 1.182 149 D HN 0.780 nan 8.370 nan 0.000 0.451 150 T N -1.168 113.296 114.554 -0.150 0.000 3.252 150 T HA 0.124 4.473 4.350 -0.001 0.000 0.286 150 T C 0.929 175.582 174.700 -0.078 0.000 1.013 150 T CA -0.542 61.492 62.100 -0.109 0.000 0.914 150 T CB -0.043 68.764 68.868 -0.100 0.000 1.131 150 T HN 0.140 nan 8.240 nan 0.000 0.529 151 N N 2.064 120.719 118.700 -0.075 0.000 2.309 151 N HA -0.042 4.697 4.740 -0.001 0.000 0.182 151 N C 1.402 176.888 175.510 -0.041 0.000 1.018 151 N CA 1.078 54.098 53.050 -0.050 0.000 0.876 151 N CB 0.157 38.617 38.487 -0.044 0.000 0.972 151 N HN 0.476 nan 8.380 nan 0.000 0.434 152 R N -0.328 120.145 120.500 -0.045 0.000 2.561 152 R HA 0.250 4.589 4.340 -0.001 0.000 0.213 152 R C 0.353 176.632 176.300 -0.034 0.000 0.885 152 R CA -0.197 55.883 56.100 -0.035 0.000 1.002 152 R CB 0.017 30.299 30.300 -0.030 0.000 1.432 152 R HN 0.001 nan 8.270 nan 0.000 0.651 153 R N 2.332 122.805 120.500 -0.044 0.000 2.756 153 R HA 0.062 4.401 4.340 -0.001 0.000 0.264 153 R C -0.190 176.092 176.300 -0.030 0.000 1.026 153 R CA 0.218 56.296 56.100 -0.038 0.000 1.121 153 R CB -0.065 30.201 30.300 -0.055 0.000 0.999 153 R HN 0.262 nan 8.270 nan 0.000 0.449 154 N N 1.494 120.182 118.700 -0.019 0.000 2.508 154 N HA 0.191 4.930 4.740 -0.001 0.000 0.285 154 N C -2.327 173.176 175.510 -0.012 0.000 1.144 154 N CA -1.575 51.467 53.050 -0.014 0.000 0.978 154 N CB 1.018 39.500 38.487 -0.008 0.000 1.180 154 N HN 0.070 nan 8.380 nan 0.000 0.484 155 P HA -0.197 nan 4.420 nan 0.000 0.219 155 P C 1.350 178.651 177.300 0.002 0.000 1.161 155 P CA 2.328 65.424 63.100 -0.006 0.000 0.909 155 P CB -0.211 31.486 31.700 -0.004 0.000 0.793 156 G N -0.673 108.130 108.800 0.004 0.000 2.450 156 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.220 156 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.220 156 G C 1.592 176.502 174.900 0.016 0.000 1.130 156 G CA 0.952 46.058 45.100 0.009 0.000 0.760 156 G HN 0.397 nan 8.290 nan 0.000 0.557 157 A N -0.151 122.678 122.820 0.014 0.000 2.016 157 A HA 0.263 4.582 4.320 -0.001 0.000 0.217 157 A C 2.502 180.112 177.584 0.044 0.000 1.162 157 A CA 1.357 53.409 52.037 0.025 0.000 0.662 157 A CB -0.207 18.801 19.000 0.013 0.000 0.812 157 A HN 0.224 nan 8.150 nan 0.000 0.450 158 V N -0.569 119.359 119.914 0.023 0.000 2.453 158 V HA -0.166 3.953 4.120 -0.001 0.000 0.247 158 V C 2.523 178.659 176.094 0.071 0.000 1.048 158 V CA 1.714 64.028 62.300 0.025 0.000 1.049 158 V CB -0.470 31.341 31.823 -0.020 0.000 0.672 158 V HN 0.352 nan 8.190 nan 0.000 0.457 159 V N 0.166 120.109 119.914 0.047 0.000 2.307 159 V HA -0.232 3.887 4.120 -0.001 0.000 0.245 159 V C 2.600 178.726 176.094 0.052 0.000 1.045 159 V CA 1.979 64.306 62.300 0.045 0.000 1.024 159 V CB -0.739 31.100 31.823 0.027 0.000 0.651 159 V HN 0.485 nan 8.190 nan 0.000 0.449 160 R N -0.736 119.794 120.500 0.051 0.000 2.120 160 R HA -0.199 4.141 4.340 -0.001 0.000 0.234 160 R C 2.250 178.577 176.300 0.046 0.000 1.123 160 R CA 1.802 57.925 56.100 0.038 0.000 0.975 160 R CB -0.530 29.790 30.300 0.033 0.000 0.866 160 R HN 0.685 nan 8.270 nan 0.000 0.446 161 H N 0.860 119.928 119.070 -0.004 0.000 2.326 161 H HA 0.008 4.563 4.556 -0.001 0.000 0.301 161 H C 1.958 177.286 175.328 -0.000 0.000 1.081 161 H CA 1.632 57.678 56.048 -0.003 0.000 1.334 161 H CB 0.018 29.775 29.762 -0.008 0.000 1.385 161 H HN 0.035 nan 8.280 nan 0.000 0.504 162 I N 0.211 120.862 120.570 0.135 0.000 2.142 162 I HA -0.285 3.884 4.170 -0.001 0.000 0.240 162 I C 2.233 178.349 176.117 -0.003 0.000 1.078 162 I CA 1.137 62.486 61.300 0.081 0.000 1.343 162 I CB -0.328 37.722 38.000 0.084 0.000 1.046 162 I HN 0.295 nan 8.210 nan 0.000 0.405 163 L N 0.629 121.851 121.223 -0.001 0.000 2.081 163 L HA -0.256 4.083 4.340 -0.001 0.000 0.212 163 L C 2.712 179.556 176.870 -0.043 0.000 1.080 163 L CA 1.899 56.730 54.840 -0.015 0.000 0.754 163 L CB -0.835 41.220 42.059 -0.006 0.000 0.893 163 L HN 0.426 nan 8.230 nan 0.000 0.433 164 S N -0.767 114.883 115.700 -0.083 0.000 2.507 164 S HA -0.118 4.351 4.470 -0.001 0.000 0.235 164 S C 1.843 176.376 174.600 -0.113 0.000 0.988 164 S CA 0.636 58.772 58.200 -0.106 0.000 0.944 164 S CB -0.083 63.024 63.200 -0.155 0.000 0.762 164 S HN 0.315 nan 8.310 nan 0.000 0.526 165 R N 0.004 120.440 120.500 -0.107 0.000 2.335 165 R HA 0.498 4.837 4.340 -0.001 0.000 0.210 165 R C -0.091 176.191 176.300 -0.029 0.000 0.892 165 R CA -0.060 55.997 56.100 -0.072 0.000 1.048 165 R CB 0.001 30.260 30.300 -0.068 0.000 1.067 165 R HN 0.380 nan 8.270 nan 0.000 0.524 166 L N 2.434 123.644 121.223 -0.022 0.000 2.367 166 L HA 0.099 4.438 4.340 -0.001 0.000 0.275 166 L C 0.490 177.354 176.870 -0.010 0.000 1.129 166 L CA -0.503 54.333 54.840 -0.007 0.000 0.839 166 L CB 0.630 42.689 42.059 -0.001 0.000 1.133 166 L HN 0.152 nan 8.230 nan 0.000 0.453 167 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 167 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 167 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 167 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 167 Q HN 0.000 nan 8.270 nan 0.000 0.481