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 3kbq_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAKNASVIT VGNEILKGRT VNTNAAFIGN FLTYHGYQVR RGFVVMDDLD DATA SEQUENCE EIGWAFRVAL EVSDLVVSSG GLGPTFDDMT VEGFAKCIGQ DLRIDEDALA DATA SEQUENCE MIKKKYGQAD LTPQRLKMAK IPPScRPIEN PVGTAPGLIc AVGGKKVIIL DATA SEQUENCE PGVPKEMEAL LKAMEKDII 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.617 174.600 0.028 0.000 1.055 -2 S CA 0.000 58.211 58.200 0.019 0.000 1.107 -2 S CB 0.000 63.211 63.200 0.018 0.000 0.593 -1 N N 2.090 120.813 118.700 0.038 0.000 2.270 -1 N HA 0.460 5.200 4.740 0.000 0.000 0.198 -1 N C 1.593 177.145 175.510 0.070 0.000 1.117 -1 N CA 0.833 53.915 53.050 0.054 0.000 0.845 -1 N CB 0.481 39.002 38.487 0.056 0.000 0.980 -1 N HN 0.638 nan 8.380 nan 0.000 0.486 0 A N 1.389 124.239 122.820 0.051 0.000 1.892 0 A HA -0.158 4.162 4.320 0.000 0.000 0.218 0 A C 1.786 179.408 177.584 0.064 0.000 1.188 0 A CA 1.438 53.505 52.037 0.050 0.000 0.631 0 A CB -0.111 18.899 19.000 0.016 0.000 0.822 0 A HN 0.189 nan 8.150 nan 0.000 0.447 1 K N -0.158 120.262 120.400 0.033 0.000 2.397 1 K HA 0.130 4.450 4.320 0.000 0.000 0.202 1 K C -0.496 176.208 176.600 0.173 0.000 1.022 1 K CA -0.179 56.103 56.287 -0.007 0.000 1.141 1 K CB 0.033 32.474 32.500 -0.099 0.000 0.857 1 K HN 0.500 nan 8.250 nan 0.000 0.514 2 N N 1.246 120.058 118.700 0.187 0.000 2.455 2 N HA 0.301 5.041 4.740 0.000 0.000 0.280 2 N C -1.071 174.564 175.510 0.209 0.000 1.055 2 N CA -0.389 52.767 53.050 0.177 0.000 0.961 2 N CB 1.245 39.796 38.487 0.107 0.000 1.121 2 N HN 0.085 nan 8.380 nan 0.000 0.476 3 A N 1.511 124.427 122.820 0.161 0.000 2.413 3 A HA 0.732 5.052 4.320 0.000 0.000 0.307 3 A C -0.693 176.928 177.584 0.060 0.000 1.087 3 A CA -0.543 51.525 52.037 0.050 0.000 0.750 3 A CB 1.546 20.478 19.000 -0.113 0.000 1.296 3 A HN 0.514 nan 8.150 nan 0.000 0.423 4 S N -0.667 115.071 115.700 0.062 0.000 2.599 4 S HA 0.721 5.191 4.470 0.000 0.000 0.294 4 S C -0.853 173.801 174.600 0.089 0.000 1.094 4 S CA -0.463 57.803 58.200 0.109 0.000 0.931 4 S CB 1.802 65.143 63.200 0.236 0.000 1.093 4 S HN 0.732 nan 8.310 nan 0.000 0.488 5 V N 2.610 122.589 119.914 0.109 0.000 2.604 5 V HA 0.598 4.718 4.120 0.000 0.000 0.305 5 V C -0.751 175.421 176.094 0.131 0.000 1.043 5 V CA -0.538 61.808 62.300 0.077 0.000 0.888 5 V CB 1.438 33.291 31.823 0.050 0.000 0.995 5 V HN 0.745 nan 8.190 nan 0.000 0.429 6 I N 2.763 123.351 120.570 0.030 0.000 2.545 6 I HA 0.558 4.728 4.170 0.000 0.000 0.292 6 I C -0.296 175.808 176.117 -0.022 0.000 1.040 6 I CA -0.223 61.067 61.300 -0.017 0.000 1.068 6 I CB 2.550 40.351 38.000 -0.332 0.000 1.251 6 I HN 0.540 nan 8.210 nan 0.000 0.424 7 T N 5.042 119.607 114.554 0.018 0.000 2.812 7 T HA 0.498 4.848 4.350 0.000 0.000 0.282 7 T C -0.515 174.200 174.700 0.026 0.000 0.990 7 T CA -0.482 61.630 62.100 0.020 0.000 0.960 7 T CB 1.822 70.712 68.868 0.037 0.000 0.948 7 T HN 0.158 nan 8.240 nan 0.000 0.438 8 V N 2.385 122.312 119.914 0.021 0.000 2.417 8 V HA 0.922 5.042 4.120 0.000 0.000 0.291 8 V C 0.450 176.568 176.094 0.041 0.000 1.024 8 V CA -0.468 61.855 62.300 0.039 0.000 0.861 8 V CB 1.253 33.106 31.823 0.049 0.000 0.985 8 V HN 1.189 nan 8.190 nan 0.000 0.436 9 G N 3.556 112.383 108.800 0.045 0.000 1.875 9 G HA2 0.042 4.002 3.960 0.000 0.000 0.218 9 G HA3 0.042 4.002 3.960 0.000 0.000 0.218 9 G C -0.112 174.809 174.900 0.036 0.000 1.648 9 G CA -0.776 44.346 45.100 0.038 0.000 0.941 9 G HN 0.450 nan 8.290 nan 0.000 0.689 10 N N 1.186 119.907 118.700 0.035 0.000 2.137 10 N HA -0.139 4.601 4.740 0.000 0.000 0.190 10 N C 2.296 177.821 175.510 0.025 0.000 1.017 10 N CA 1.630 54.698 53.050 0.030 0.000 0.859 10 N CB 0.115 38.618 38.487 0.028 0.000 1.002 10 N HN 0.846 nan 8.380 nan 0.000 0.428 11 E N 0.897 121.110 120.200 0.023 0.000 2.150 11 E HA -0.129 4.221 4.350 0.000 0.000 0.193 11 E C 1.660 178.271 176.600 0.018 0.000 0.985 11 E CA 0.697 57.108 56.400 0.018 0.000 0.814 11 E CB -0.346 29.363 29.700 0.015 0.000 0.752 11 E HN 0.249 nan 8.360 nan 0.000 0.466 12 I N 1.533 122.116 120.570 0.021 0.000 2.202 12 I HA -0.172 3.998 4.170 0.000 0.000 0.242 12 I C 2.780 178.911 176.117 0.023 0.000 1.091 12 I CA 0.725 62.039 61.300 0.022 0.000 1.368 12 I CB -1.184 36.832 38.000 0.026 0.000 1.058 12 I HN 0.093 nan 8.210 nan 0.000 0.410 13 L N 0.428 121.667 121.223 0.027 0.000 2.042 13 L HA -0.210 4.130 4.340 0.000 0.000 0.210 13 L C 2.274 179.155 176.870 0.019 0.000 1.076 13 L CA 1.471 56.326 54.840 0.026 0.000 0.749 13 L CB -0.500 41.576 42.059 0.028 0.000 0.893 13 L HN 0.204 nan 8.230 nan 0.000 0.432 14 K N -0.118 120.292 120.400 0.017 0.000 2.525 14 K HA 0.055 4.375 4.320 0.000 0.000 0.192 14 K C 1.151 177.758 176.600 0.012 0.000 1.029 14 K CA 0.565 56.860 56.287 0.013 0.000 1.029 14 K CB 0.006 32.513 32.500 0.012 0.000 0.814 14 K HN 0.431 nan 8.250 nan 0.000 0.503 15 G N 1.930 110.738 108.800 0.013 0.000 2.179 15 G HA2 -0.331 3.629 3.960 0.000 0.000 0.257 15 G HA3 -0.331 3.629 3.960 0.000 0.000 0.257 15 G C 0.652 175.558 174.900 0.010 0.000 1.010 15 G CA 0.505 45.612 45.100 0.011 0.000 0.736 15 G HN 0.368 nan 8.290 nan 0.000 0.513 16 R N -0.218 120.288 120.500 0.010 0.000 2.153 16 R HA 0.136 4.476 4.340 0.000 0.000 0.218 16 R C 1.433 177.738 176.300 0.008 0.000 1.072 16 R CA 1.500 57.605 56.100 0.009 0.000 0.990 16 R CB 0.039 30.345 30.300 0.009 0.000 0.889 16 R HN 0.668 nan 8.270 nan 0.000 0.452 17 T N -3.100 111.459 114.554 0.009 0.000 2.906 17 T HA 0.426 4.776 4.350 0.000 0.000 0.295 17 T C -0.425 174.282 174.700 0.011 0.000 1.061 17 T CA -0.846 61.259 62.100 0.008 0.000 1.000 17 T CB 2.157 71.029 68.868 0.007 0.000 1.103 17 T HN -0.166 nan 8.240 nan 0.000 0.486 18 V N 1.920 121.841 119.914 0.011 0.000 2.785 18 V HA 0.397 4.517 4.120 0.000 0.000 0.300 18 V C 0.369 176.473 176.094 0.017 0.000 1.062 18 V CA -0.802 61.507 62.300 0.014 0.000 1.029 18 V CB 1.167 32.999 31.823 0.014 0.000 1.024 18 V HN 1.011 nan 8.190 nan 0.000 0.477 19 N N 2.959 121.672 118.700 0.021 0.000 3.050 19 N HA 0.041 4.781 4.740 0.000 0.000 0.289 19 N C 1.239 176.769 175.510 0.034 0.000 1.209 19 N CA 0.669 53.734 53.050 0.025 0.000 1.154 19 N CB 0.442 38.946 38.487 0.027 0.000 1.444 19 N HN 0.901 nan 8.380 nan 0.000 0.529 20 T N -0.952 113.621 114.554 0.031 0.000 2.904 20 T HA -0.030 4.320 4.350 0.000 0.000 0.267 20 T C 1.482 176.224 174.700 0.072 0.000 1.059 20 T CA 0.642 62.771 62.100 0.048 0.000 1.137 20 T CB 0.074 68.961 68.868 0.032 0.000 0.879 20 T HN 0.135 nan 8.240 nan 0.000 0.467 21 N N 2.493 121.219 118.700 0.044 0.000 2.104 21 N HA 0.047 4.787 4.740 0.000 0.000 0.190 21 N C 2.218 177.794 175.510 0.109 0.000 1.024 21 N CA 1.618 54.701 53.050 0.056 0.000 0.853 21 N CB -0.884 37.608 38.487 0.009 0.000 1.008 21 N HN 0.630 nan 8.380 nan 0.000 0.424 22 A N 0.695 123.561 122.820 0.077 0.000 1.933 22 A HA 0.060 4.380 4.320 0.000 0.000 0.218 22 A C 2.330 179.967 177.584 0.089 0.000 1.175 22 A CA 1.799 53.880 52.037 0.073 0.000 0.628 22 A CB -0.759 18.268 19.000 0.046 0.000 0.814 22 A HN 0.319 nan 8.150 nan 0.000 0.444 23 A N -0.982 121.896 122.820 0.095 0.000 1.858 23 A HA -0.060 4.260 4.320 0.000 0.000 0.216 23 A C 2.082 179.743 177.584 0.128 0.000 1.190 23 A CA 1.568 53.661 52.037 0.094 0.000 0.617 23 A CB -0.783 18.267 19.000 0.083 0.000 0.827 23 A HN 0.696 nan 8.150 nan 0.000 0.443 24 F N 0.539 120.508 119.950 0.031 0.000 2.134 24 F HA -0.157 4.370 4.527 0.000 0.000 0.299 24 F C 1.952 177.801 175.800 0.082 0.000 1.097 24 F CA 1.870 59.896 58.000 0.044 0.000 1.264 24 F CB -0.145 38.861 39.000 0.010 0.000 1.001 24 F HN 0.182 nan 8.300 nan 0.000 0.479 25 I N 0.059 120.789 120.570 0.266 0.000 2.252 25 I HA -0.199 3.971 4.170 0.000 0.000 0.245 25 I C 2.792 178.985 176.117 0.126 0.000 1.102 25 I CA 1.317 62.726 61.300 0.181 0.000 1.385 25 I CB -1.319 36.764 38.000 0.139 0.000 1.064 25 I HN 0.284 nan 8.210 nan 0.000 0.414 26 G N 0.786 109.640 108.800 0.090 0.000 2.440 26 G HA2 -0.355 3.605 3.960 0.000 0.000 0.218 26 G HA3 -0.355 3.605 3.960 0.000 0.000 0.218 26 G C 1.405 176.343 174.900 0.064 0.000 1.154 26 G CA 1.419 46.561 45.100 0.070 0.000 0.767 26 G HN 0.373 nan 8.290 nan 0.000 0.552 27 N N -0.318 118.395 118.700 0.022 0.000 2.142 27 N HA -0.080 4.660 4.740 0.000 0.000 0.186 27 N C 1.841 177.355 175.510 0.007 0.000 1.023 27 N CA 1.091 54.134 53.050 -0.011 0.000 0.852 27 N CB -0.366 38.073 38.487 -0.079 0.000 0.998 27 N HN 0.281 nan 8.380 nan 0.000 0.424 28 F N 0.839 120.667 119.950 -0.203 0.000 2.095 28 F HA -0.070 4.457 4.527 0.000 0.000 0.298 28 F C 1.783 177.697 175.800 0.190 0.000 1.104 28 F CA 1.342 59.282 58.000 -0.100 0.000 1.232 28 F CB -0.192 38.682 39.000 -0.210 0.000 0.987 28 F HN 0.059 nan 8.300 nan 0.000 0.475 29 L N -0.697 120.697 121.223 0.285 0.000 2.027 29 L HA -0.201 4.139 4.340 0.000 0.000 0.206 29 L C 2.371 179.389 176.870 0.246 0.000 1.074 29 L CA 1.681 56.662 54.840 0.235 0.000 0.745 29 L CB -1.297 40.831 42.059 0.114 0.000 0.898 29 L HN 0.104 nan 8.230 nan 0.000 0.433 30 T N -1.000 113.647 114.554 0.155 0.000 2.665 30 T HA -0.302 4.048 4.350 0.000 0.000 0.268 30 T C 1.741 176.468 174.700 0.045 0.000 1.035 30 T CA 1.785 63.945 62.100 0.099 0.000 1.151 30 T CB -0.486 68.419 68.868 0.063 0.000 0.862 30 T HN 0.298 nan 8.240 nan 0.000 0.438 31 Y N 1.434 121.656 120.300 -0.129 0.000 2.207 31 Y HA -0.192 4.358 4.550 0.000 0.000 0.287 31 Y C 1.857 177.526 175.900 -0.385 0.000 1.156 31 Y CA 1.477 59.406 58.100 -0.286 0.000 1.182 31 Y CB -0.315 37.888 38.460 -0.429 0.000 0.979 31 Y HN 0.422 nan 8.280 nan 0.000 0.521 32 H N -0.809 118.222 119.070 -0.065 0.000 2.538 32 H HA 0.287 4.843 4.556 0.000 0.000 0.286 32 H C 1.490 176.762 175.328 -0.094 0.000 1.035 32 H CA 0.535 56.527 56.048 -0.094 0.000 1.169 32 H CB 0.013 29.753 29.762 -0.036 0.000 1.417 32 H HN 0.410 nan 8.280 nan 0.000 0.567 33 G N -0.539 108.239 108.800 -0.036 0.000 2.157 33 G HA2 -0.302 3.659 3.960 0.000 0.000 0.239 33 G HA3 -0.302 3.659 3.960 0.000 0.000 0.239 33 G C -0.277 174.535 174.900 -0.147 0.000 0.982 33 G CA -0.437 44.588 45.100 -0.125 0.000 0.650 33 G HN 0.357 nan 8.290 nan 0.000 0.527 34 Y N 0.477 120.783 120.300 0.010 0.000 2.301 34 Y HA 0.488 5.039 4.550 0.000 0.000 0.328 34 Y C 0.996 176.905 175.900 0.015 0.000 1.242 34 Y CA 0.064 58.178 58.100 0.023 0.000 1.323 34 Y CB 0.793 39.282 38.460 0.050 0.000 1.266 34 Y HN 0.221 nan 8.280 nan 0.000 0.527 35 Q N 2.159 122.066 119.800 0.178 0.000 2.322 35 Q HA 0.368 4.708 4.340 0.000 0.000 0.256 35 Q C -1.487 174.588 176.000 0.126 0.000 0.960 35 Q CA -0.563 55.308 55.803 0.114 0.000 0.934 35 Q CB 0.668 29.445 28.738 0.065 0.000 1.200 35 Q HN 0.562 nan 8.270 nan 0.000 0.435 36 V N 6.192 126.162 119.914 0.094 0.000 2.405 36 V HA 0.099 4.219 4.120 0.000 0.000 0.264 36 V C 1.158 177.274 176.094 0.037 0.000 1.048 36 V CA 0.097 62.438 62.300 0.068 0.000 0.966 36 V CB 0.813 32.669 31.823 0.054 0.000 1.015 36 V HN 0.862 nan 8.190 nan 0.000 0.477 37 R N 4.374 124.895 120.500 0.036 0.000 2.075 37 R HA 0.246 4.586 4.340 0.000 0.000 0.220 37 R C 0.651 176.929 176.300 -0.036 0.000 1.118 37 R CA 0.613 56.723 56.100 0.016 0.000 0.986 37 R CB 0.408 30.732 30.300 0.040 0.000 0.884 37 R HN 0.634 nan 8.270 nan 0.000 0.439 38 R N -1.118 119.340 120.500 -0.071 0.000 2.740 38 R HA 0.417 4.757 4.340 0.000 0.000 0.273 38 R C -1.264 174.844 176.300 -0.320 0.000 0.998 38 R CA -0.666 55.278 56.100 -0.261 0.000 0.900 38 R CB 2.207 32.258 30.300 -0.414 0.000 1.223 38 R HN 0.239 nan 8.270 nan 0.000 0.466 39 G N 1.503 110.034 108.800 -0.449 0.000 2.495 39 G HA2 0.697 4.657 3.960 0.000 0.000 0.318 39 G HA3 0.697 4.657 3.960 0.000 0.000 0.318 39 G C -1.269 173.322 174.900 -0.515 0.000 1.257 39 G CA -0.365 44.557 45.100 -0.297 0.000 0.962 39 G HN 0.292 nan 8.290 nan 0.000 0.483 40 F N 0.763 120.700 119.950 -0.023 0.000 2.540 40 F HA 0.571 5.098 4.527 0.000 0.000 0.317 40 F C -0.095 175.719 175.800 0.023 0.000 1.104 40 F CA -0.976 57.033 58.000 0.016 0.000 0.913 40 F CB 2.904 41.865 39.000 -0.064 0.000 1.170 40 F HN 0.260 nan 8.300 nan 0.000 0.450 41 V N 3.800 123.856 119.914 0.237 0.000 2.487 41 V HA 0.756 4.876 4.120 0.000 0.000 0.298 41 V C -0.613 175.589 176.094 0.180 0.000 1.028 41 V CA -0.823 61.569 62.300 0.154 0.000 0.860 41 V CB 1.696 33.574 31.823 0.092 0.000 0.991 41 V HN 0.663 nan 8.190 nan 0.000 0.427 42 V N 2.072 122.072 119.914 0.143 0.000 3.102 42 V HA 0.686 4.806 4.120 0.000 0.000 0.312 42 V C -0.213 175.935 176.094 0.089 0.000 1.135 42 V CA -1.088 61.296 62.300 0.140 0.000 1.022 42 V CB 2.175 34.110 31.823 0.186 0.000 1.056 42 V HN 0.739 nan 8.190 nan 0.000 0.436 43 M N 1.238 120.884 119.600 0.076 0.000 2.198 43 M HA 0.286 4.766 4.480 0.000 0.000 0.315 43 M C -0.056 176.285 176.300 0.067 0.000 1.134 43 M CA -0.097 55.238 55.300 0.059 0.000 1.171 43 M CB 0.170 32.796 32.600 0.043 0.000 1.413 43 M HN 0.668 nan 8.290 nan 0.000 0.467 44 D N 2.844 123.280 120.400 0.060 0.000 2.482 44 D HA 0.024 4.664 4.640 0.000 0.000 0.244 44 D C -0.751 175.589 176.300 0.068 0.000 1.242 44 D CA 0.846 54.887 54.000 0.068 0.000 1.097 44 D CB -0.290 40.547 40.800 0.061 0.000 1.109 44 D HN 0.419 nan 8.370 nan 0.000 0.510 45 D N 1.989 122.437 120.400 0.079 0.000 2.931 45 D HA 0.029 4.669 4.640 0.000 0.000 0.215 45 D C 1.100 177.454 176.300 0.090 0.000 1.297 45 D CA -0.560 53.483 54.000 0.071 0.000 0.892 45 D CB 1.390 42.225 40.800 0.057 0.000 1.642 45 D HN 0.025 nan 8.370 nan 0.000 0.560 46 L N 2.152 123.424 121.223 0.082 0.000 2.012 46 L HA -0.166 4.174 4.340 0.000 0.000 0.210 46 L C 1.591 178.525 176.870 0.107 0.000 1.073 46 L CA 1.246 56.142 54.840 0.094 0.000 0.748 46 L CB -0.141 41.959 42.059 0.068 0.000 0.891 46 L HN 0.435 nan 8.230 nan 0.000 0.431 47 D N -0.668 119.786 120.400 0.089 0.000 2.183 47 D HA -0.127 4.513 4.640 0.000 0.000 0.203 47 D C 2.256 178.649 176.300 0.154 0.000 0.969 47 D CA 0.761 54.822 54.000 0.100 0.000 0.842 47 D CB -0.003 40.836 40.800 0.065 0.000 0.957 47 D HN 0.268 nan 8.370 nan 0.000 0.484 48 E N 0.351 120.635 120.200 0.140 0.000 2.107 48 E HA -0.047 4.303 4.350 0.000 0.000 0.191 48 E C 2.424 179.185 176.600 0.268 0.000 0.982 48 E CA 0.216 56.731 56.400 0.192 0.000 0.809 48 E CB -0.029 29.741 29.700 0.116 0.000 0.756 48 E HN 0.374 nan 8.360 nan 0.000 0.459 49 I N 0.869 121.559 120.570 0.200 0.000 2.226 49 I HA -0.176 3.994 4.170 0.000 0.000 0.245 49 I C 2.499 178.776 176.117 0.268 0.000 1.100 49 I CA 1.331 62.752 61.300 0.202 0.000 1.374 49 I CB -0.467 37.675 38.000 0.236 0.000 1.057 49 I HN 0.106 nan 8.210 nan 0.000 0.413 50 G N 0.008 108.957 108.800 0.250 0.000 2.418 50 G HA2 -0.320 3.640 3.960 0.000 0.000 0.217 50 G HA3 -0.320 3.640 3.960 0.000 0.000 0.217 50 G C 1.408 176.405 174.900 0.161 0.000 1.158 50 G CA 0.658 45.885 45.100 0.212 0.000 0.771 50 G HN 0.541 nan 8.290 nan 0.000 0.545 51 W N 1.929 123.240 121.300 0.018 0.000 2.317 51 W HA -0.070 4.590 4.660 0.000 0.000 0.318 51 W C 2.691 179.130 176.519 -0.133 0.000 1.227 51 W CA 2.673 60.000 57.345 -0.030 0.000 1.269 51 W CB -0.346 29.106 29.460 -0.014 0.000 1.155 51 W HN 0.254 nan 8.180 nan 0.000 0.484 52 A N -0.435 122.123 122.820 -0.437 0.000 1.877 52 A HA -0.137 4.183 4.320 0.000 0.000 0.216 52 A C 1.904 178.886 177.584 -1.002 0.000 1.186 52 A CA 1.649 53.032 52.037 -1.089 0.000 0.620 52 A CB -1.432 17.217 19.000 -0.585 0.000 0.822 52 A HN 0.378 nan 8.150 nan 0.000 0.443 53 F N 0.080 119.785 119.950 -0.409 0.000 2.134 53 F HA -0.139 4.388 4.527 0.000 0.000 0.299 53 F C 2.601 178.235 175.800 -0.277 0.000 1.097 53 F CA 1.512 59.371 58.000 -0.235 0.000 1.264 53 F CB -0.225 38.809 39.000 0.057 0.000 1.001 53 F HN 0.067 nan 8.300 nan 0.000 0.479 54 R N 0.309 120.738 120.500 -0.118 0.000 2.070 54 R HA -0.112 4.229 4.340 0.000 0.000 0.233 54 R C 2.358 178.510 176.300 -0.247 0.000 1.137 54 R CA 1.309 57.321 56.100 -0.147 0.000 0.945 54 R CB -1.482 28.748 30.300 -0.117 0.000 0.845 54 R HN 0.196 nan 8.270 nan 0.000 0.430 55 V N 1.562 121.174 119.914 -0.503 0.000 2.287 55 V HA -0.251 3.869 4.120 0.000 0.000 0.248 55 V C 2.578 178.496 176.094 -0.294 0.000 1.053 55 V CA 1.966 63.999 62.300 -0.445 0.000 1.027 55 V CB -1.077 30.339 31.823 -0.679 0.000 0.646 55 V HN 0.343 nan 8.190 nan 0.000 0.447 56 A N -0.328 122.181 122.820 -0.519 0.000 1.917 56 A HA -0.204 4.117 4.320 0.000 0.000 0.219 56 A C 2.231 179.797 177.584 -0.030 0.000 1.182 56 A CA 2.052 53.973 52.037 -0.192 0.000 0.633 56 A CB -0.583 18.244 19.000 -0.288 0.000 0.819 56 A HN 0.523 nan 8.150 nan 0.000 0.448 57 L N -1.051 120.149 121.223 -0.039 0.000 2.217 57 L HA -0.131 4.209 4.340 0.000 0.000 0.211 57 L C 2.574 179.453 176.870 0.016 0.000 1.107 57 L CA 1.423 56.278 54.840 0.025 0.000 0.783 57 L CB -0.336 41.751 42.059 0.047 0.000 0.919 57 L HN 0.622 nan 8.230 nan 0.000 0.442 58 E N 0.347 120.541 120.200 -0.009 0.000 2.153 58 E HA -0.187 4.163 4.350 0.000 0.000 0.194 58 E C 1.778 178.396 176.600 0.031 0.000 0.988 58 E CA 1.700 58.104 56.400 0.007 0.000 0.811 58 E CB 0.265 29.961 29.700 -0.006 0.000 0.746 58 E HN 0.415 nan 8.360 nan 0.000 0.466 59 V N -1.606 118.336 119.914 0.046 0.000 3.578 59 V HA 0.274 4.394 4.120 0.000 0.000 0.290 59 V C 0.235 176.371 176.094 0.070 0.000 1.376 59 V CA 0.189 62.527 62.300 0.063 0.000 1.083 59 V CB 0.254 32.127 31.823 0.083 0.000 0.911 59 V HN 0.219 nan 8.190 nan 0.000 0.433 60 S N -1.344 114.398 115.700 0.071 0.000 2.579 60 S HA 0.589 5.059 4.470 0.000 0.000 0.272 60 S C -0.504 174.144 174.600 0.080 0.000 1.141 60 S CA -0.291 57.959 58.200 0.083 0.000 0.843 60 S CB 2.042 65.297 63.200 0.092 0.000 1.122 60 S HN 0.071 nan 8.310 nan 0.000 0.468 61 D N 0.099 120.557 120.400 0.097 0.000 2.360 61 D HA 0.299 4.939 4.640 0.000 0.000 0.210 61 D C -0.228 176.128 176.300 0.093 0.000 1.047 61 D CA 0.399 54.457 54.000 0.095 0.000 0.854 61 D CB 0.244 41.107 40.800 0.104 0.000 0.936 61 D HN 0.408 nan 8.370 nan 0.000 0.514 62 L N 0.475 121.743 121.223 0.074 0.000 2.438 62 L HA 0.476 4.817 4.340 0.000 0.000 0.270 62 L C -1.586 175.280 176.870 -0.005 0.000 0.972 62 L CA -0.783 54.062 54.840 0.007 0.000 0.831 62 L CB 2.229 44.221 42.059 -0.112 0.000 1.273 62 L HN -0.330 nan 8.230 nan 0.000 0.405 63 V N 5.525 125.448 119.914 0.016 0.000 2.531 63 V HA 0.648 4.768 4.120 0.000 0.000 0.301 63 V C -0.734 175.377 176.094 0.028 0.000 1.034 63 V CA -0.619 61.706 62.300 0.043 0.000 0.865 63 V CB 2.033 33.925 31.823 0.115 0.000 0.995 63 V HN 0.538 nan 8.190 nan 0.000 0.424 64 V N 4.076 123.996 119.914 0.010 0.000 2.487 64 V HA 0.658 4.779 4.120 0.000 0.000 0.298 64 V C 0.110 176.205 176.094 0.002 0.000 1.028 64 V CA -0.419 61.882 62.300 0.002 0.000 0.860 64 V CB 2.024 33.838 31.823 -0.015 0.000 0.991 64 V HN 0.976 nan 8.190 nan 0.000 0.427 65 S N 3.107 118.817 115.700 0.016 0.000 2.578 65 S HA 0.909 5.379 4.470 0.000 0.000 0.301 65 S C -0.289 174.314 174.600 0.004 0.000 1.091 65 S CA -0.452 57.739 58.200 -0.014 0.000 1.032 65 S CB 1.999 65.198 63.200 -0.003 0.000 1.064 65 S HN 1.101 nan 8.310 nan 0.000 0.508 66 S N 0.470 116.169 115.700 -0.002 0.000 2.570 66 S HA 0.946 5.416 4.470 0.000 0.000 0.286 66 S C 0.098 174.703 174.600 0.008 0.000 1.099 66 S CA -0.296 57.903 58.200 -0.002 0.000 0.913 66 S CB 0.920 64.112 63.200 -0.014 0.000 1.085 66 S HN 2.560 nan 8.310 nan 0.000 0.480 67 G N -0.156 108.650 108.800 0.009 0.000 2.650 67 G HA2 0.435 4.395 3.960 0.000 0.000 0.686 67 G HA3 0.435 4.395 3.960 0.000 0.000 0.686 67 G C 0.646 175.569 174.900 0.037 0.000 1.205 67 G CA 0.158 45.269 45.100 0.018 0.000 0.781 67 G HN 2.531 nan 8.290 nan 0.000 0.648 68 G N -1.599 107.223 108.800 0.038 0.000 2.160 68 G HA2 0.123 4.083 3.960 0.000 0.000 0.244 68 G HA3 0.123 4.083 3.960 0.000 0.000 0.244 68 G C 0.022 174.952 174.900 0.050 0.000 1.022 68 G CA 0.975 46.107 45.100 0.053 0.000 0.741 68 G HN 1.650 nan 8.290 nan 0.000 0.508 69 L N 0.219 121.460 121.223 0.031 0.000 2.376 69 L HA 0.875 5.215 4.340 0.000 0.000 0.275 69 L C 0.525 177.402 176.870 0.011 0.000 0.987 69 L CA 0.440 55.292 54.840 0.021 0.000 0.828 69 L CB 1.781 43.846 42.059 0.009 0.000 1.249 69 L HN 1.025 nan 8.230 nan 0.000 0.409 70 G N 3.391 112.196 108.800 0.009 0.000 2.328 70 G HA2 0.306 4.266 3.960 0.000 0.000 0.299 70 G HA3 0.306 4.266 3.960 0.000 0.000 0.299 70 G C -3.012 171.882 174.900 -0.011 0.000 1.435 70 G CA -0.578 44.525 45.100 0.005 0.000 0.865 70 G HN 0.234 nan 8.290 nan 0.000 0.601 71 P HA 0.203 nan 4.420 nan 0.000 0.235 71 P C 0.234 177.448 177.300 -0.143 0.000 1.725 71 P CA 0.360 63.422 63.100 -0.063 0.000 0.894 71 P CB -0.227 31.471 31.700 -0.003 0.000 1.704 72 T N -4.670 109.806 114.554 -0.131 0.000 2.906 72 T HA 0.402 4.752 4.350 0.000 0.000 0.295 72 T C 0.653 175.265 174.700 -0.146 0.000 1.061 72 T CA -0.615 61.386 62.100 -0.166 0.000 1.000 72 T CB 0.648 69.489 68.868 -0.045 0.000 1.103 72 T HN -0.271 nan 8.240 nan 0.000 0.486 73 F N 0.718 120.674 119.950 0.009 0.000 2.250 73 F HA 0.034 4.561 4.527 0.000 0.000 0.301 73 F C 2.156 177.967 175.800 0.018 0.000 1.077 73 F CA 1.158 59.165 58.000 0.012 0.000 1.348 73 F CB -0.631 38.373 39.000 0.008 0.000 1.040 73 F HN 0.675 nan 8.300 nan 0.000 0.509 74 D N -0.355 120.148 120.400 0.171 0.000 2.310 74 D HA -0.112 4.528 4.640 0.000 0.000 0.212 74 D C 0.060 176.413 176.300 0.089 0.000 0.965 74 D CA 0.618 54.686 54.000 0.114 0.000 0.879 74 D CB -0.255 40.594 40.800 0.080 0.000 0.921 74 D HN 0.043 nan 8.370 nan 0.000 0.510 75 D N 0.471 120.916 120.400 0.074 0.000 2.422 75 D HA 0.093 4.733 4.640 0.000 0.000 0.227 75 D C 0.602 176.950 176.300 0.080 0.000 1.190 75 D CA 0.085 54.122 54.000 0.061 0.000 0.905 75 D CB 0.952 41.771 40.800 0.031 0.000 1.034 75 D HN 0.317 nan 8.370 nan 0.000 0.507 76 M N 0.281 119.937 119.600 0.094 0.000 2.347 76 M HA 0.016 4.496 4.480 0.000 0.000 0.302 76 M C 1.507 177.881 176.300 0.124 0.000 1.051 76 M CA -0.108 55.256 55.300 0.107 0.000 0.988 76 M CB 0.656 33.320 32.600 0.106 0.000 1.475 76 M HN 0.005 nan 8.290 nan 0.000 0.530 77 T N 0.878 115.510 114.554 0.131 0.000 2.737 77 T HA -0.082 4.268 4.350 0.000 0.000 0.265 77 T C 1.974 176.789 174.700 0.192 0.000 1.038 77 T CA 1.327 63.542 62.100 0.193 0.000 1.144 77 T CB -0.067 68.912 68.868 0.184 0.000 0.866 77 T HN 0.154 nan 8.240 nan 0.000 0.434 78 V N 1.486 121.471 119.914 0.118 0.000 2.287 78 V HA -0.201 3.919 4.120 0.000 0.000 0.248 78 V C 2.514 178.681 176.094 0.121 0.000 1.053 78 V CA 1.973 64.333 62.300 0.099 0.000 1.027 78 V CB -0.577 31.280 31.823 0.058 0.000 0.646 78 V HN 0.547 nan 8.190 nan 0.000 0.447 79 E N 0.226 120.486 120.200 0.099 0.000 2.077 79 E HA -0.168 4.182 4.350 0.000 0.000 0.193 79 E C 2.304 178.949 176.600 0.076 0.000 0.989 79 E CA 1.299 57.745 56.400 0.076 0.000 0.800 79 E CB -0.463 29.280 29.700 0.073 0.000 0.746 79 E HN 0.576 nan 8.360 nan 0.000 0.452 80 G N 0.546 109.419 108.800 0.122 0.000 2.440 80 G HA2 -0.308 3.653 3.960 0.000 0.000 0.218 80 G HA3 -0.308 3.653 3.960 0.000 0.000 0.218 80 G C 1.351 176.322 174.900 0.120 0.000 1.154 80 G CA 0.774 45.960 45.100 0.143 0.000 0.767 80 G HN 0.375 nan 8.290 nan 0.000 0.552 81 F N 2.490 122.397 119.950 -0.071 0.000 2.102 81 F HA 0.049 4.576 4.527 0.000 0.000 0.298 81 F C 2.813 178.479 175.800 -0.222 0.000 1.105 81 F CA 1.357 59.144 58.000 -0.356 0.000 1.239 81 F CB -0.496 38.080 39.000 -0.706 0.000 0.991 81 F HN 0.235 nan 8.300 nan 0.000 0.474 82 A N 0.404 123.106 122.820 -0.196 0.000 1.892 82 A HA -0.303 4.017 4.320 0.000 0.000 0.218 82 A C 2.373 179.812 177.584 -0.240 0.000 1.188 82 A CA 2.185 54.079 52.037 -0.237 0.000 0.631 82 A CB -1.019 17.946 19.000 -0.059 0.000 0.822 82 A HN 0.506 nan 8.150 nan 0.000 0.447 83 K N -0.099 120.217 120.400 -0.141 0.000 2.057 83 K HA -0.190 4.130 4.320 0.000 0.000 0.207 83 K C 2.147 178.667 176.600 -0.132 0.000 1.049 83 K CA 1.818 58.048 56.287 -0.095 0.000 0.931 83 K CB -0.493 31.989 32.500 -0.030 0.000 0.714 83 K HN 0.743 nan 8.250 nan 0.000 0.440 84 C N 0.612 119.806 119.300 -0.177 0.000 2.448 84 C HA 0.114 4.574 4.460 0.000 0.000 0.280 84 C C 2.203 177.043 174.990 -0.250 0.000 1.398 84 C CA -0.187 58.735 59.018 -0.160 0.000 1.774 84 C CB -1.102 26.590 27.740 -0.080 0.000 1.888 84 C HN 0.561 nan 8.230 nan 0.000 0.519 85 I N -1.231 119.091 120.570 -0.414 0.000 3.883 85 I HA 0.458 4.628 4.170 0.000 0.000 0.326 85 I C 1.472 177.455 176.117 -0.224 0.000 1.283 85 I CA 0.591 61.674 61.300 -0.361 0.000 1.161 85 I CB -0.729 36.951 38.000 -0.534 0.000 1.012 85 I HN 0.354 nan 8.210 nan 0.000 0.421 86 G N 1.375 110.065 108.800 -0.183 0.000 2.137 86 G HA2 -0.228 3.732 3.960 0.000 0.000 0.237 86 G HA3 -0.228 3.732 3.960 0.000 0.000 0.237 86 G C -0.132 174.707 174.900 -0.103 0.000 1.002 86 G CA 0.026 45.057 45.100 -0.115 0.000 0.702 86 G HN 0.621 nan 8.290 nan 0.000 0.515 87 Q N -0.186 119.537 119.800 -0.127 0.000 2.297 87 Q HA 0.535 4.875 4.340 0.000 0.000 0.268 87 Q C -0.947 175.015 176.000 -0.063 0.000 1.045 87 Q CA -1.046 54.704 55.803 -0.088 0.000 0.861 87 Q CB 1.485 30.168 28.738 -0.092 0.000 1.344 87 Q HN 0.259 nan 8.270 nan 0.000 0.452 88 D N 1.204 121.581 120.400 -0.038 0.000 2.225 88 D HA 0.302 4.942 4.640 0.000 0.000 0.249 88 D C -0.289 176.004 176.300 -0.012 0.000 1.052 88 D CA -0.297 53.689 54.000 -0.022 0.000 0.909 88 D CB 1.091 41.883 40.800 -0.015 0.000 1.186 88 D HN 0.279 nan 8.370 nan 0.000 0.431 89 L N 1.767 122.989 121.223 -0.001 0.000 2.380 89 L HA 0.328 4.668 4.340 0.000 0.000 0.273 89 L C 0.916 177.792 176.870 0.009 0.000 1.138 89 L CA -0.190 54.657 54.840 0.010 0.000 0.832 89 L CB 0.383 42.454 42.059 0.020 0.000 1.124 89 L HN 0.276 nan 8.230 nan 0.000 0.454 90 R N 3.155 123.661 120.500 0.010 0.000 2.744 90 R HA 0.573 4.913 4.340 0.000 0.000 0.279 90 R C -0.913 175.394 176.300 0.011 0.000 0.977 90 R CA -0.958 55.148 56.100 0.009 0.000 0.906 90 R CB 1.417 31.721 30.300 0.005 0.000 1.197 90 R HN 0.432 nan 8.270 nan 0.000 0.463 91 I N 2.650 123.226 120.570 0.010 0.000 2.821 91 I HA -0.116 4.054 4.170 0.000 0.000 0.294 91 I C 0.328 176.449 176.117 0.008 0.000 1.210 91 I CA 0.731 62.037 61.300 0.009 0.000 1.430 91 I CB 0.244 38.248 38.000 0.007 0.000 1.356 91 I HN 0.572 nan 8.210 nan 0.000 0.563 92 D N 7.638 128.043 120.400 0.008 0.000 2.313 92 D HA 0.036 4.676 4.640 0.000 0.000 0.239 92 D C 0.851 177.154 176.300 0.006 0.000 1.142 92 D CA -0.321 53.683 54.000 0.007 0.000 0.847 92 D CB 1.221 42.025 40.800 0.006 0.000 1.082 92 D HN 0.443 nan 8.370 nan 0.000 0.480 93 E N 3.000 123.203 120.200 0.006 0.000 2.110 93 E HA -0.143 4.207 4.350 0.000 0.000 0.193 93 E C 0.977 177.580 176.600 0.006 0.000 0.988 93 E CA 0.970 57.373 56.400 0.006 0.000 0.804 93 E CB 0.226 29.929 29.700 0.005 0.000 0.745 93 E HN 0.607 nan 8.360 nan 0.000 0.458 94 D N 1.102 121.505 120.400 0.005 0.000 2.084 94 D HA -0.111 4.530 4.640 0.000 0.000 0.194 94 D C 1.940 178.244 176.300 0.006 0.000 0.990 94 D CA 1.553 55.556 54.000 0.004 0.000 0.826 94 D CB -0.500 40.301 40.800 0.002 0.000 0.971 94 D HN 0.146 nan 8.370 nan 0.000 0.453 95 A N 1.096 123.920 122.820 0.006 0.000 1.873 95 A HA -0.197 4.123 4.320 0.000 0.000 0.218 95 A C 2.185 179.777 177.584 0.015 0.000 1.193 95 A CA 1.541 53.583 52.037 0.008 0.000 0.629 95 A CB -0.963 18.041 19.000 0.007 0.000 0.826 95 A HN 0.243 nan 8.150 nan 0.000 0.447 96 L N -0.214 121.017 121.223 0.014 0.000 1.989 96 L HA -0.129 4.211 4.340 0.000 0.000 0.211 96 L C 2.741 179.624 176.870 0.022 0.000 1.071 96 L CA 2.448 57.298 54.840 0.017 0.000 0.749 96 L CB -1.073 40.993 42.059 0.011 0.000 0.890 96 L HN 0.395 nan 8.230 nan 0.000 0.431 97 A N -0.416 122.414 122.820 0.016 0.000 1.892 97 A HA -0.316 4.004 4.320 0.000 0.000 0.218 97 A C 2.264 179.860 177.584 0.020 0.000 1.188 97 A CA 2.630 54.677 52.037 0.016 0.000 0.631 97 A CB -0.672 18.334 19.000 0.010 0.000 0.822 97 A HN 0.599 nan 8.150 nan 0.000 0.447 98 M N -0.866 118.743 119.600 0.015 0.000 2.088 98 M HA -0.214 4.266 4.480 0.000 0.000 0.256 98 M C 2.226 178.542 176.300 0.026 0.000 1.071 98 M CA 2.056 57.363 55.300 0.011 0.000 1.097 98 M CB -0.840 31.763 32.600 0.004 0.000 1.315 98 M HN 0.406 nan 8.290 nan 0.000 0.406 99 I N 0.124 120.725 120.570 0.052 0.000 2.163 99 I HA -0.294 3.876 4.170 0.000 0.000 0.243 99 I C 2.493 178.716 176.117 0.178 0.000 1.085 99 I CA 1.559 62.929 61.300 0.117 0.000 1.347 99 I CB -0.425 37.651 38.000 0.126 0.000 1.044 99 I HN 0.270 nan 8.210 nan 0.000 0.408 100 K N 0.380 120.848 120.400 0.113 0.000 2.063 100 K HA -0.228 4.092 4.320 0.000 0.000 0.208 100 K C 2.178 178.832 176.600 0.090 0.000 1.048 100 K CA 1.234 57.583 56.287 0.104 0.000 0.928 100 K CB -0.108 32.422 32.500 0.051 0.000 0.713 100 K HN -0.028 nan 8.250 nan 0.000 0.442 101 K N 1.597 122.028 120.400 0.051 0.000 2.026 101 K HA -0.109 4.211 4.320 0.000 0.000 0.208 101 K C 1.647 178.250 176.600 0.005 0.000 1.048 101 K CA 1.596 57.897 56.287 0.023 0.000 0.929 101 K CB -0.029 32.475 32.500 0.007 0.000 0.713 101 K HN 0.015 nan 8.250 nan 0.000 0.439 102 K N -1.289 119.100 120.400 -0.018 0.000 2.097 102 K HA -0.132 4.188 4.320 0.000 0.000 0.206 102 K C 1.669 178.157 176.600 -0.186 0.000 1.049 102 K CA 1.415 57.625 56.287 -0.128 0.000 0.933 102 K CB -0.129 32.244 32.500 -0.212 0.000 0.717 102 K HN 0.176 nan 8.250 nan 0.000 0.442 103 Y N -0.025 120.265 120.300 -0.018 0.000 2.466 103 Y HA 0.135 4.685 4.550 0.000 0.000 0.272 103 Y C 1.226 177.117 175.900 -0.015 0.000 1.169 103 Y CA 0.319 58.408 58.100 -0.018 0.000 1.285 103 Y CB 0.506 38.953 38.460 -0.021 0.000 1.078 103 Y HN 0.169 nan 8.280 nan 0.000 0.523 104 G N 1.254 110.114 108.800 0.099 0.000 2.379 104 G HA2 -0.317 3.643 3.960 0.000 0.000 0.297 104 G HA3 -0.317 3.643 3.960 0.000 0.000 0.297 104 G C -0.088 174.851 174.900 0.065 0.000 1.004 104 G CA 0.830 45.966 45.100 0.060 0.000 0.921 104 G HN 0.379 nan 8.290 nan 0.000 0.511 105 Q N -1.480 118.368 119.800 0.080 0.000 2.284 105 Q HA 0.750 5.090 4.340 0.000 0.000 0.269 105 Q C 0.558 176.576 176.000 0.029 0.000 1.026 105 Q CA 0.402 56.234 55.803 0.048 0.000 0.831 105 Q CB 1.206 29.971 28.738 0.046 0.000 1.322 105 Q HN 0.740 nan 8.270 nan 0.000 0.419 106 A N 3.027 125.854 122.820 0.012 0.000 2.014 106 A HA 0.053 4.373 4.320 0.000 0.000 0.218 106 A C 0.318 177.896 177.584 -0.011 0.000 1.163 106 A CA 1.147 53.186 52.037 0.004 0.000 0.652 106 A CB 0.073 19.075 19.000 0.003 0.000 0.808 106 A HN 0.637 nan 8.150 nan 0.000 0.449 107 D N 0.520 120.907 120.400 -0.022 0.000 2.472 107 D HA 0.453 5.093 4.640 0.000 0.000 0.234 107 D C -1.095 175.161 176.300 -0.074 0.000 1.088 107 D CA -0.363 53.615 54.000 -0.038 0.000 0.882 107 D CB 0.499 41.282 40.800 -0.028 0.000 1.037 107 D HN -0.071 nan 8.370 nan 0.000 0.520 108 L N 2.118 123.282 121.223 -0.098 0.000 2.418 108 L HA 0.303 4.643 4.340 0.000 0.000 0.265 108 L C 1.487 178.267 176.870 -0.150 0.000 1.143 108 L CA -0.387 54.348 54.840 -0.176 0.000 0.809 108 L CB 0.799 42.752 42.059 -0.175 0.000 1.124 108 L HN 0.363 nan 8.230 nan 0.000 0.456 109 T N 0.024 114.462 114.554 -0.193 0.000 2.855 109 T HA 0.132 4.482 4.350 0.000 0.000 0.314 109 T C -1.791 172.825 174.700 -0.141 0.000 1.077 109 T CA -1.070 60.941 62.100 -0.148 0.000 1.095 109 T CB 0.280 69.046 68.868 -0.172 0.000 0.987 109 T HN 0.458 nan 8.240 nan 0.000 0.546 110 P HA -0.156 nan 4.420 nan 0.000 0.216 110 P C 1.617 178.810 177.300 -0.177 0.000 1.157 110 P CA 1.335 64.406 63.100 -0.048 0.000 0.880 110 P CB -0.042 31.727 31.700 0.115 0.000 0.791 111 Q N -1.210 118.330 119.800 -0.433 0.000 2.226 111 Q HA -0.099 4.241 4.340 0.000 0.000 0.204 111 Q C 2.203 178.024 176.000 -0.298 0.000 0.975 111 Q CA 1.312 56.762 55.803 -0.589 0.000 0.866 111 Q CB -0.434 27.831 28.738 -0.788 0.000 0.915 111 Q HN 0.260 nan 8.270 nan 0.000 0.440 112 R N -0.402 119.947 120.500 -0.253 0.000 2.055 112 R HA -0.014 4.326 4.340 0.000 0.000 0.226 112 R C 2.103 178.327 176.300 -0.127 0.000 1.135 112 R CA 0.739 56.713 56.100 -0.209 0.000 0.959 112 R CB -0.465 29.604 30.300 -0.385 0.000 0.854 112 R HN 0.175 nan 8.270 nan 0.000 0.431 113 L N 2.379 123.530 121.223 -0.119 0.000 2.021 113 L HA -0.263 4.077 4.340 0.000 0.000 0.215 113 L C 1.978 178.828 176.870 -0.033 0.000 1.074 113 L CA 2.090 56.893 54.840 -0.061 0.000 0.760 113 L CB -0.463 41.568 42.059 -0.046 0.000 0.889 113 L HN 0.074 nan 8.230 nan 0.000 0.433 114 K N -1.002 119.375 120.400 -0.038 0.000 2.360 114 K HA -0.153 4.167 4.320 0.000 0.000 0.201 114 K C 1.691 178.291 176.600 -0.000 0.000 1.046 114 K CA 1.887 58.172 56.287 -0.004 0.000 0.945 114 K CB -0.683 31.830 32.500 0.021 0.000 0.750 114 K HN 0.425 nan 8.250 nan 0.000 0.464 115 M N 0.320 119.912 119.600 -0.012 0.000 2.446 115 M HA 0.002 4.482 4.480 0.000 0.000 0.263 115 M C 1.830 178.137 176.300 0.012 0.000 1.066 115 M CA 1.338 56.641 55.300 0.005 0.000 1.087 115 M CB -0.153 32.456 32.600 0.016 0.000 1.406 115 M HN 0.428 nan 8.290 nan 0.000 0.459 116 A N -0.516 122.310 122.820 0.010 0.000 2.251 116 A HA 0.073 4.393 4.320 0.000 0.000 0.209 116 A C 0.660 178.251 177.584 0.012 0.000 1.187 116 A CA 0.184 52.227 52.037 0.011 0.000 0.823 116 A CB 0.024 19.030 19.000 0.011 0.000 0.846 116 A HN 0.107 nan 8.150 nan 0.000 0.486 117 K N 0.557 120.966 120.400 0.015 0.000 2.312 117 K HA 0.575 4.895 4.320 0.000 0.000 0.287 117 K C -1.164 175.450 176.600 0.023 0.000 1.062 117 K CA 0.267 56.565 56.287 0.020 0.000 0.934 117 K CB 0.867 33.382 32.500 0.025 0.000 1.027 117 K HN 0.329 nan 8.250 nan 0.000 0.478 118 I N 5.029 125.613 120.570 0.022 0.000 2.802 118 I HA 0.278 4.448 4.170 0.000 0.000 0.298 118 I C -2.332 173.803 176.117 0.030 0.000 1.176 118 I CA -2.323 58.993 61.300 0.027 0.000 1.025 118 I CB 3.201 41.212 38.000 0.017 0.000 1.243 118 I HN 0.393 nan 8.210 nan 0.000 0.424 119 P HA 0.255 nan 4.420 nan 0.000 0.276 119 P C -2.420 174.899 177.300 0.031 0.000 1.244 119 P CA -1.527 61.592 63.100 0.032 0.000 0.801 119 P CB 0.454 32.174 31.700 0.034 0.000 1.006 120 P HA -0.074 nan 4.420 nan 0.000 0.222 120 P C 1.362 178.676 177.300 0.022 0.000 1.147 120 P CA 1.122 64.230 63.100 0.013 0.000 0.790 120 P CB -0.206 31.496 31.700 0.003 0.000 0.780 121 S N -1.295 114.427 115.700 0.036 0.000 2.555 121 S HA 0.001 4.471 4.470 0.000 0.000 0.230 121 S C 0.973 175.614 174.600 0.068 0.000 0.978 121 S CA 0.315 58.548 58.200 0.056 0.000 0.934 121 S CB -0.532 62.714 63.200 0.077 0.000 0.766 121 S HN 0.245 nan 8.310 nan 0.000 0.533 122 c N 1.194 119.828 118.600 0.057 0.000 2.529 122 c HA 0.627 5.197 4.570 0.000 0.000 0.329 122 c C 0.364 174.456 174.090 0.004 0.000 1.194 122 c CA -1.232 55.110 56.329 0.021 0.000 1.779 122 c CB 1.252 43.769 42.510 0.011 0.000 2.322 122 c HN 0.353 nan 8.230 nan 0.000 0.500 123 R N 1.750 122.243 120.500 -0.012 0.000 2.637 123 R HA 0.520 4.860 4.340 0.000 0.000 0.291 123 R C -2.716 173.571 176.300 -0.022 0.000 0.963 123 R CA -1.254 54.840 56.100 -0.012 0.000 0.901 123 R CB 1.853 32.147 30.300 -0.010 0.000 1.160 123 R HN 0.496 nan 8.270 nan 0.000 0.457 124 P HA 0.215 nan 4.420 nan 0.000 0.277 124 P C -0.672 176.615 177.300 -0.022 0.000 1.240 124 P CA -0.141 62.947 63.100 -0.021 0.000 0.798 124 P CB 0.760 32.453 31.700 -0.012 0.000 0.979 125 I N 0.350 120.902 120.570 -0.029 0.000 2.404 125 I HA 0.296 4.466 4.170 0.000 0.000 0.293 125 I C 0.865 176.965 176.117 -0.028 0.000 0.992 125 I CA -1.042 60.241 61.300 -0.028 0.000 1.149 125 I CB 1.462 39.440 38.000 -0.036 0.000 1.315 125 I HN 0.305 nan 8.210 nan 0.000 0.446 126 E N 4.972 125.158 120.200 -0.024 0.000 2.414 126 E HA -0.069 4.281 4.350 0.000 0.000 0.263 126 E C -0.649 175.931 176.600 -0.033 0.000 1.000 126 E CA 0.042 56.427 56.400 -0.025 0.000 0.914 126 E CB 0.624 30.312 29.700 -0.021 0.000 0.948 126 E HN 0.467 nan 8.360 nan 0.000 0.444 127 N N 6.124 124.802 118.700 -0.036 0.000 2.609 127 N HA 0.169 4.909 4.740 0.000 0.000 0.234 127 N C -2.079 173.401 175.510 -0.050 0.000 1.001 127 N CA -2.208 50.815 53.050 -0.046 0.000 0.926 127 N CB 1.225 39.684 38.487 -0.047 0.000 1.130 127 N HN 0.274 nan 8.380 nan 0.000 0.510 128 P HA -0.027 nan 4.420 nan 0.000 0.233 128 P C 0.875 178.142 177.300 -0.055 0.000 1.167 128 P CA 0.509 63.581 63.100 -0.046 0.000 0.770 128 P CB 0.736 32.413 31.700 -0.037 0.000 0.837 129 V N -1.278 118.599 119.914 -0.061 0.000 2.581 129 V HA 0.279 4.399 4.120 0.000 0.000 0.240 129 V C 1.630 177.679 176.094 -0.076 0.000 1.054 129 V CA 1.487 63.748 62.300 -0.066 0.000 1.076 129 V CB -0.785 30.998 31.823 -0.067 0.000 0.748 129 V HN 0.157 nan 8.190 nan 0.000 0.474 130 G N -0.171 108.583 108.800 -0.077 0.000 3.209 130 G HA2 0.442 4.402 3.960 0.000 0.000 0.236 130 G HA3 0.442 4.402 3.960 0.000 0.000 0.236 130 G C 0.759 175.602 174.900 -0.094 0.000 1.329 130 G CA 0.722 45.772 45.100 -0.084 0.000 1.015 130 G HN 0.225 nan 8.290 nan 0.000 0.571 131 T N -2.782 111.720 114.554 -0.086 0.000 3.023 131 T HA 0.443 4.793 4.350 0.000 0.000 0.249 131 T C 1.184 175.876 174.700 -0.012 0.000 1.050 131 T CA 0.893 62.944 62.100 -0.081 0.000 1.088 131 T CB 0.076 68.869 68.868 -0.124 0.000 0.946 131 T HN 0.887 nan 8.240 nan 0.000 0.480 132 A N 4.206 127.022 122.820 -0.007 0.000 2.354 132 A HA 0.595 4.915 4.320 0.000 0.000 0.281 132 A C -2.362 175.213 177.584 -0.015 0.000 1.174 132 A CA -1.730 50.308 52.037 0.001 0.000 0.828 132 A CB 0.012 19.012 19.000 0.001 0.000 1.099 132 A HN 0.290 nan 8.150 nan 0.000 0.516 133 P HA 0.164 nan 4.420 nan 0.000 0.269 133 P C 0.602 177.885 177.300 -0.029 0.000 1.215 133 P CA 0.271 63.359 63.100 -0.021 0.000 0.780 133 P CB 0.653 32.344 31.700 -0.014 0.000 0.898 134 G N 1.562 110.338 108.800 -0.039 0.000 2.616 134 G HA2 0.539 4.499 3.960 0.000 0.000 0.268 134 G HA3 0.539 4.499 3.960 0.000 0.000 0.268 134 G C -0.887 173.980 174.900 -0.055 0.000 1.213 134 G CA -0.664 44.405 45.100 -0.050 0.000 0.926 134 G HN 0.434 nan 8.290 nan 0.000 0.523 135 L N -0.303 120.873 121.223 -0.079 0.000 2.408 135 L HA 0.498 4.838 4.340 0.000 0.000 0.268 135 L C -0.831 175.970 176.870 -0.114 0.000 0.986 135 L CA -0.714 54.069 54.840 -0.095 0.000 0.820 135 L CB 2.308 44.290 42.059 -0.128 0.000 1.303 135 L HN 0.331 nan 8.230 nan 0.000 0.411 136 I N 1.436 121.953 120.570 -0.088 0.000 2.404 136 I HA 0.529 4.699 4.170 0.000 0.000 0.293 136 I C -0.594 175.476 176.117 -0.078 0.000 0.992 136 I CA -0.311 60.938 61.300 -0.084 0.000 1.149 136 I CB 1.812 39.786 38.000 -0.044 0.000 1.315 136 I HN 0.482 nan 8.210 nan 0.000 0.446 137 c N 4.062 122.605 118.600 -0.095 0.000 2.707 137 c HA 0.922 5.492 4.570 0.000 0.000 0.313 137 c C 0.172 174.267 174.090 0.009 0.000 1.209 137 c CA -0.780 55.525 56.329 -0.040 0.000 1.635 137 c CB 1.434 43.887 42.510 -0.096 0.000 2.206 137 c HN 0.861 nan 8.230 nan 0.000 0.485 138 A N 1.362 124.209 122.820 0.046 0.000 2.331 138 A HA 0.808 5.128 4.320 0.000 0.000 0.320 138 A C -1.036 176.592 177.584 0.073 0.000 1.138 138 A CA -0.308 51.759 52.037 0.050 0.000 0.790 138 A CB 0.766 19.787 19.000 0.034 0.000 1.206 138 A HN 0.808 nan 8.150 nan 0.000 0.470 139 V N 3.386 123.345 119.914 0.076 0.000 2.349 139 V HA 0.582 4.702 4.120 0.000 0.000 0.284 139 V C 1.210 177.328 176.094 0.040 0.000 1.014 139 V CA 0.399 62.736 62.300 0.061 0.000 0.826 139 V CB 0.173 32.047 31.823 0.086 0.000 1.009 139 V HN 1.845 nan 8.190 nan 0.000 0.431 140 G N 5.064 113.879 108.800 0.025 0.000 2.698 140 G HA2 -0.300 3.660 3.960 0.000 0.000 0.337 140 G HA3 -0.300 3.660 3.960 0.000 0.000 0.337 140 G C 1.080 175.996 174.900 0.028 0.000 1.286 140 G CA 0.702 45.814 45.100 0.021 0.000 1.000 140 G HN 1.452 nan 8.290 nan 0.000 0.547 141 G N 0.247 109.064 108.800 0.029 0.000 3.141 141 G HA2 0.434 4.394 3.960 0.000 0.000 0.218 141 G HA3 0.434 4.394 3.960 0.000 0.000 0.218 141 G C 0.662 175.588 174.900 0.043 0.000 1.170 141 G CA 0.895 46.015 45.100 0.033 0.000 0.769 141 G HN 0.647 nan 8.290 nan 0.000 0.546 142 K N 0.484 120.913 120.400 0.048 0.000 2.087 142 K HA 0.522 4.842 4.320 0.000 0.000 0.255 142 K C -0.151 176.483 176.600 0.057 0.000 0.988 142 K CA -0.354 55.968 56.287 0.058 0.000 0.915 142 K CB 1.331 33.870 32.500 0.064 0.000 1.043 142 K HN -0.078 nan 8.250 nan 0.000 0.457 143 K N 1.088 121.520 120.400 0.053 0.000 2.318 143 K HA 0.513 4.833 4.320 0.000 0.000 0.249 143 K C -1.256 175.354 176.600 0.017 0.000 0.942 143 K CA -0.885 55.421 56.287 0.032 0.000 0.808 143 K CB 2.233 34.749 32.500 0.027 0.000 1.189 143 K HN 0.191 nan 8.250 nan 0.000 0.428 144 V N 3.991 123.888 119.914 -0.028 0.000 2.525 144 V HA 0.391 4.511 4.120 0.000 0.000 0.299 144 V C -0.624 175.385 176.094 -0.141 0.000 1.034 144 V CA -0.861 61.391 62.300 -0.081 0.000 0.863 144 V CB 1.755 33.455 31.823 -0.206 0.000 0.999 144 V HN 0.628 nan 8.190 nan 0.000 0.423 145 I N 5.955 126.471 120.570 -0.091 0.000 2.362 145 I HA 0.513 4.683 4.170 0.000 0.000 0.289 145 I C -0.447 175.620 176.117 -0.082 0.000 0.994 145 I CA -0.276 60.968 61.300 -0.095 0.000 1.158 145 I CB 1.828 39.789 38.000 -0.066 0.000 1.315 145 I HN 0.476 nan 8.210 nan 0.000 0.451 146 I N 7.341 127.842 120.570 -0.115 0.000 2.382 146 I HA 0.430 4.600 4.170 0.000 0.000 0.286 146 I C -0.403 175.682 176.117 -0.053 0.000 1.002 146 I CA -0.381 60.876 61.300 -0.071 0.000 1.135 146 I CB 1.644 39.546 38.000 -0.162 0.000 1.288 146 I HN 0.284 nan 8.210 nan 0.000 0.448 147 L N 7.374 128.580 121.223 -0.029 0.000 2.323 147 L HA 0.630 4.970 4.340 0.000 0.000 0.265 147 L C -2.455 174.397 176.870 -0.030 0.000 1.012 147 L CA -2.111 52.703 54.840 -0.043 0.000 0.820 147 L CB 2.011 44.034 42.059 -0.059 0.000 1.334 147 L HN 0.235 nan 8.230 nan 0.000 0.427 148 P HA 0.062 nan 4.420 nan 0.000 0.271 148 P C 0.341 177.618 177.300 -0.039 0.000 1.233 148 P CA -0.087 62.993 63.100 -0.033 0.000 0.789 148 P CB 0.686 32.359 31.700 -0.044 0.000 0.951 149 G N 0.214 108.997 108.800 -0.027 0.000 2.744 149 G HA2 0.018 3.978 3.960 0.000 0.000 0.211 149 G HA3 0.018 3.978 3.960 0.000 0.000 0.211 149 G C 0.064 174.937 174.900 -0.045 0.000 1.146 149 G CA 0.100 45.183 45.100 -0.028 0.000 0.787 149 G HN 0.392 nan 8.290 nan 0.000 0.534 150 V N 2.415 122.299 119.914 -0.050 0.000 2.458 150 V HA 0.051 4.171 4.120 0.000 0.000 0.287 150 V C -0.863 175.172 176.094 -0.097 0.000 1.009 150 V CA -0.673 61.589 62.300 -0.062 0.000 1.091 150 V CB 1.491 33.280 31.823 -0.057 0.000 0.960 150 V HN 0.113 nan 8.190 nan 0.000 0.476 151 P HA -0.160 nan 4.420 nan 0.000 0.216 151 P C 1.686 178.855 177.300 -0.218 0.000 1.150 151 P CA 1.074 64.071 63.100 -0.172 0.000 0.837 151 P CB 0.223 31.836 31.700 -0.144 0.000 0.786 152 K N 0.234 120.540 120.400 -0.158 0.000 2.097 152 K HA -0.181 4.139 4.320 0.000 0.000 0.206 152 K C 1.837 178.347 176.600 -0.151 0.000 1.049 152 K CA 1.462 57.657 56.287 -0.153 0.000 0.933 152 K CB -0.144 32.294 32.500 -0.103 0.000 0.717 152 K HN 0.135 nan 8.250 nan 0.000 0.442 153 E N 0.327 120.450 120.200 -0.129 0.000 2.072 153 E HA -0.171 4.179 4.350 0.000 0.000 0.190 153 E C 2.051 178.568 176.600 -0.138 0.000 0.982 153 E CA 0.905 57.237 56.400 -0.113 0.000 0.803 153 E CB -0.122 29.526 29.700 -0.087 0.000 0.755 153 E HN 0.286 nan 8.360 nan 0.000 0.453 154 M N 1.526 121.027 119.600 -0.164 0.000 2.080 154 M HA -0.210 4.270 4.480 0.000 0.000 0.260 154 M C 1.569 177.722 176.300 -0.246 0.000 1.068 154 M CA 1.892 57.085 55.300 -0.177 0.000 1.109 154 M CB -0.357 32.140 32.600 -0.171 0.000 1.342 154 M HN 0.020 nan 8.290 nan 0.000 0.405 155 E N 0.118 120.087 120.200 -0.384 0.000 2.106 155 E HA -0.097 4.253 4.350 0.000 0.000 0.192 155 E C 2.061 178.532 176.600 -0.215 0.000 0.984 155 E CA 1.185 57.277 56.400 -0.513 0.000 0.806 155 E CB -0.243 28.934 29.700 -0.871 0.000 0.750 155 E HN 0.655 nan 8.360 nan 0.000 0.458 156 A N 1.337 124.057 122.820 -0.166 0.000 1.877 156 A HA -0.173 4.147 4.320 0.000 0.000 0.216 156 A C 2.207 179.742 177.584 -0.080 0.000 1.186 156 A CA 1.185 53.166 52.037 -0.092 0.000 0.620 156 A CB -0.673 18.278 19.000 -0.081 0.000 0.822 156 A HN 0.131 nan 8.150 nan 0.000 0.443 157 L N -1.231 119.932 121.223 -0.100 0.000 2.093 157 L HA -0.125 4.215 4.340 0.000 0.000 0.208 157 L C 2.501 179.305 176.870 -0.110 0.000 1.085 157 L CA 0.824 55.611 54.840 -0.088 0.000 0.755 157 L CB -0.393 41.614 42.059 -0.087 0.000 0.904 157 L HN 0.433 nan 8.230 nan 0.000 0.435 158 L N 0.024 121.145 121.223 -0.170 0.000 2.046 158 L HA -0.224 4.116 4.340 0.000 0.000 0.208 158 L C 2.459 179.147 176.870 -0.304 0.000 1.077 158 L CA 1.845 56.503 54.840 -0.304 0.000 0.747 158 L CB -0.499 41.306 42.059 -0.423 0.000 0.896 158 L HN 0.095 nan 8.230 nan 0.000 0.432 159 K N -0.812 119.500 120.400 -0.147 0.000 2.057 159 K HA -0.115 4.205 4.320 0.000 0.000 0.207 159 K C 2.017 178.658 176.600 0.069 0.000 1.049 159 K CA 1.317 57.637 56.287 0.055 0.000 0.931 159 K CB -0.376 32.196 32.500 0.119 0.000 0.714 159 K HN 0.463 nan 8.250 nan 0.000 0.440 160 A N 0.569 123.398 122.820 0.014 0.000 2.070 160 A HA -0.107 4.213 4.320 0.000 0.000 0.220 160 A C 1.769 179.365 177.584 0.020 0.000 1.159 160 A CA 1.199 53.246 52.037 0.017 0.000 0.656 160 A CB -0.167 18.829 19.000 -0.006 0.000 0.800 160 A HN 0.145 nan 8.150 nan 0.000 0.453 161 M N -0.690 118.915 119.600 0.008 0.000 2.495 161 M HA 0.104 4.585 4.480 0.000 0.000 0.237 161 M C 1.463 177.801 176.300 0.065 0.000 1.131 161 M CA 0.309 55.618 55.300 0.015 0.000 1.032 161 M CB -0.703 31.884 32.600 -0.023 0.000 1.513 161 M HN 0.679 nan 8.290 nan 0.000 0.488 162 E N 0.989 121.262 120.200 0.122 0.000 2.153 162 E HA -0.197 4.153 4.350 0.000 0.000 0.194 162 E C 1.448 178.081 176.600 0.055 0.000 0.988 162 E CA 1.203 57.701 56.400 0.163 0.000 0.811 162 E CB 0.271 30.117 29.700 0.243 0.000 0.746 162 E HN 0.415 nan 8.360 nan 0.000 0.466 163 K N 0.362 120.798 120.400 0.060 0.000 2.217 163 K HA -0.081 4.239 4.320 0.000 0.000 0.202 163 K C 1.618 178.242 176.600 0.040 0.000 1.051 163 K CA 1.106 57.420 56.287 0.045 0.000 0.952 163 K CB 0.147 32.674 32.500 0.043 0.000 0.736 163 K HN 0.141 nan 8.250 nan 0.000 0.453 164 D N 0.367 120.791 120.400 0.040 0.000 2.312 164 D HA -0.064 4.576 4.640 0.000 0.000 0.211 164 D C 1.206 177.541 176.300 0.058 0.000 0.964 164 D CA 0.834 54.858 54.000 0.040 0.000 0.877 164 D CB 0.349 41.166 40.800 0.027 0.000 0.924 164 D HN 0.100 nan 8.370 nan 0.000 0.515 165 I N 0.751 121.357 120.570 0.061 0.000 3.462 165 I HA 0.092 4.262 4.170 0.000 0.000 0.290 165 I C 1.441 177.646 176.117 0.146 0.000 1.236 165 I CA -0.006 61.353 61.300 0.098 0.000 1.418 165 I CB -0.306 37.742 38.000 0.080 0.000 1.102 165 I HN -0.128 nan 8.210 nan 0.000 0.441 166 I N 0.000 120.607 120.570 0.061 0.000 2.984 166 I HA 0.000 4.170 4.170 0.000 0.000 0.288 166 I CA 0.000 61.335 61.300 0.059 0.000 1.566 166 I CB 0.000 38.028 38.000 0.046 0.000 1.214 166 I HN 0.000 nan 8.210 nan 0.000 0.494