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 1g4p_1_A DATA FIRST_RESID 10 DATA SEQUENCE HGIRMTRISR EMMKELLSVY FIMGSNNTKA DPVTVVQKAL KGGATLYQFR DATA SEQUENCE EKGGDALTGE ARIKFAEKAQ AACREAGVPF IVNDDVELAL NLKADGIHIG DATA SEQUENCE QEDANAKEVR AAIGDMILGV AAHTMSEVKQ AEEDGADYVG LGPIYPXXXX DATA SEQUENCE XXTRAVQGVS LIEAVRRQGI SIPIVGIGGI TIDNAAPVIQ AGADGVSMIS DATA SEQUENCE AISQAEDPES AARKFREEIQ TYKTG 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 10 H HA 0.000 nan 4.556 nan 0.000 0.296 10 H C 0.000 175.341 175.328 0.021 0.000 0.993 10 H CA 0.000 56.060 56.048 0.021 0.000 1.023 10 H CB 0.000 29.780 29.762 0.030 0.000 1.292 11 G N 1.219 110.069 108.800 0.084 0.000 2.857 11 G HA2 0.536 4.497 3.960 0.001 0.000 0.217 11 G HA3 0.536 4.497 3.960 0.001 0.000 0.217 11 G C 0.154 175.093 174.900 0.064 0.000 1.357 11 G CA -0.929 44.207 45.100 0.060 0.000 1.033 11 G HN 0.411 nan 8.290 nan 0.000 0.571 12 I N 1.454 122.050 120.570 0.043 0.000 2.505 12 I HA 0.099 4.270 4.170 0.001 0.000 0.287 12 I C 0.663 176.802 176.117 0.036 0.000 1.104 12 I CA 0.066 61.389 61.300 0.039 0.000 1.387 12 I CB 0.374 38.390 38.000 0.027 0.000 1.404 12 I HN 0.191 nan 8.210 nan 0.000 0.528 13 R N 6.673 127.199 120.500 0.043 0.000 2.442 13 R HA 0.193 4.533 4.340 0.001 0.000 0.291 13 R C 0.376 176.692 176.300 0.026 0.000 1.069 13 R CA -0.212 55.911 56.100 0.038 0.000 1.022 13 R CB 0.876 31.204 30.300 0.047 0.000 0.976 13 R HN 0.596 nan 8.270 nan 0.000 0.443 14 M N 1.198 120.810 119.600 0.020 0.000 2.313 14 M HA 0.079 4.559 4.480 0.001 0.000 0.273 14 M C -0.056 176.252 176.300 0.013 0.000 1.049 14 M CA 0.355 55.664 55.300 0.014 0.000 1.004 14 M CB 0.321 32.927 32.600 0.011 0.000 1.461 14 M HN 0.658 nan 8.290 nan 0.000 0.514 15 T N -1.843 112.720 114.554 0.016 0.000 2.868 15 T HA 0.591 4.941 4.350 0.001 0.000 0.306 15 T C -0.129 174.582 174.700 0.020 0.000 1.224 15 T CA -1.003 61.106 62.100 0.015 0.000 1.012 15 T CB 2.333 71.209 68.868 0.013 0.000 1.221 15 T HN -0.021 nan 8.240 nan 0.000 0.499 16 R N 0.985 121.495 120.500 0.017 0.000 2.590 16 R HA 0.306 4.646 4.340 0.001 0.000 0.274 16 R C 0.353 176.670 176.300 0.028 0.000 1.061 16 R CA -0.552 55.561 56.100 0.021 0.000 1.081 16 R CB 0.384 30.694 30.300 0.016 0.000 0.984 16 R HN 0.785 nan 8.270 nan 0.000 0.448 17 I N 1.799 122.393 120.570 0.038 0.000 2.692 17 I HA -0.092 4.078 4.170 0.001 0.000 0.284 17 I C 0.566 176.706 176.117 0.039 0.000 1.159 17 I CA 0.367 61.695 61.300 0.046 0.000 1.423 17 I CB 0.711 38.747 38.000 0.061 0.000 1.380 17 I HN 0.679 nan 8.210 nan 0.000 0.580 18 S N 6.669 122.389 115.700 0.034 0.000 2.580 18 S HA 0.287 4.757 4.470 0.001 0.000 0.274 18 S C 1.034 175.654 174.600 0.032 0.000 1.329 18 S CA -0.577 57.640 58.200 0.028 0.000 1.036 18 S CB 1.538 64.751 63.200 0.022 0.000 0.919 18 S HN 0.769 nan 8.310 nan 0.000 0.515 19 R N 0.900 121.418 120.500 0.030 0.000 2.105 19 R HA -0.143 4.197 4.340 0.001 0.000 0.239 19 R C 2.331 178.646 176.300 0.025 0.000 1.135 19 R CA 1.822 57.941 56.100 0.032 0.000 0.967 19 R CB -0.341 29.977 30.300 0.029 0.000 0.861 19 R HN 0.937 nan 8.270 nan 0.000 0.442 20 E N 0.705 120.918 120.200 0.021 0.000 2.077 20 E HA -0.228 4.123 4.350 0.001 0.000 0.193 20 E C 1.991 178.601 176.600 0.017 0.000 0.989 20 E CA 1.198 57.608 56.400 0.018 0.000 0.800 20 E CB 0.001 29.710 29.700 0.015 0.000 0.746 20 E HN 0.243 nan 8.360 nan 0.000 0.452 21 M N -0.199 119.414 119.600 0.021 0.000 2.254 21 M HA -0.091 4.390 4.480 0.001 0.000 0.265 21 M C 2.152 178.463 176.300 0.019 0.000 1.066 21 M CA 0.967 56.283 55.300 0.027 0.000 1.123 21 M CB 0.075 32.698 32.600 0.040 0.000 1.388 21 M HN 0.221 nan 8.290 nan 0.000 0.425 22 M N 0.874 120.484 119.600 0.015 0.000 2.132 22 M HA -0.132 4.348 4.480 0.001 0.000 0.263 22 M C 1.730 178.001 176.300 -0.048 0.000 1.065 22 M CA 1.952 57.246 55.300 -0.010 0.000 1.122 22 M CB -0.333 32.288 32.600 0.036 0.000 1.365 22 M HN 0.105 nan 8.290 nan 0.000 0.411 23 K N -0.278 120.113 120.400 -0.015 0.000 2.147 23 K HA -0.152 4.168 4.320 0.001 0.000 0.205 23 K C 1.859 178.444 176.600 -0.025 0.000 1.049 23 K CA 1.595 57.871 56.287 -0.018 0.000 0.936 23 K CB -0.200 32.305 32.500 0.008 0.000 0.722 23 K HN 0.541 nan 8.250 nan 0.000 0.446 24 E N 0.713 120.904 120.200 -0.015 0.000 2.150 24 E HA -0.130 4.220 4.350 0.001 0.000 0.193 24 E C 1.940 178.521 176.600 -0.031 0.000 0.985 24 E CA 0.748 57.144 56.400 -0.007 0.000 0.814 24 E CB -0.011 29.695 29.700 0.010 0.000 0.752 24 E HN 0.234 nan 8.360 nan 0.000 0.466 25 L N 0.504 121.685 121.223 -0.071 0.000 2.156 25 L HA -0.130 4.211 4.340 0.001 0.000 0.208 25 L C 2.228 178.970 176.870 -0.213 0.000 1.095 25 L CA 0.687 55.444 54.840 -0.138 0.000 0.770 25 L CB -0.198 41.745 42.059 -0.194 0.000 0.914 25 L HN 0.135 nan 8.230 nan 0.000 0.439 26 L N -1.002 120.091 121.223 -0.217 0.000 2.465 26 L HA -0.106 4.235 4.340 0.001 0.000 0.224 26 L C 2.504 179.343 176.870 -0.051 0.000 1.145 26 L CA 0.065 54.782 54.840 -0.206 0.000 0.834 26 L CB -0.498 41.446 42.059 -0.191 0.000 0.944 26 L HN 0.206 nan 8.230 nan 0.000 0.451 27 S N -0.202 115.484 115.700 -0.025 0.000 2.414 27 S HA -0.188 4.282 4.470 0.001 0.000 0.238 27 S C 0.950 175.584 174.600 0.057 0.000 1.055 27 S CA 1.254 59.473 58.200 0.031 0.000 1.174 27 S CB -0.243 62.980 63.200 0.038 0.000 1.087 27 S HN 0.192 nan 8.310 nan 0.000 0.428 28 V N 1.654 121.599 119.914 0.051 0.000 2.305 28 V HA 0.311 4.431 4.120 0.001 0.000 0.275 28 V C -1.308 174.846 176.094 0.099 0.000 1.020 28 V CA -0.625 61.702 62.300 0.045 0.000 0.811 28 V CB 0.919 32.778 31.823 0.059 0.000 1.031 28 V HN 0.455 nan 8.190 nan 0.000 0.439 29 Y N 6.100 126.360 120.300 -0.066 0.000 2.491 29 Y HA 0.501 5.051 4.550 0.001 0.000 0.334 29 Y C -0.662 175.255 175.900 0.028 0.000 0.969 29 Y CA -2.272 55.801 58.100 -0.044 0.000 1.241 29 Y CB 0.963 39.348 38.460 -0.125 0.000 1.105 29 Y HN 0.534 nan 8.280 nan 0.000 0.503 30 F N 7.053 127.133 119.950 0.217 0.000 2.438 30 F HA 0.486 5.013 4.527 0.001 0.000 0.356 30 F C -0.658 175.169 175.800 0.046 0.000 1.099 30 F CA -1.334 56.730 58.000 0.106 0.000 1.185 30 F CB 0.321 39.444 39.000 0.205 0.000 1.115 30 F HN 0.340 nan 8.300 nan 0.000 0.526 31 I N 7.659 127.921 120.570 -0.513 0.000 2.474 31 I HA 0.495 4.665 4.170 0.001 0.000 0.294 31 I C -0.436 175.204 176.117 -0.796 0.000 1.005 31 I CA -0.630 60.262 61.300 -0.680 0.000 1.113 31 I CB 1.867 39.535 38.000 -0.553 0.000 1.289 31 I HN 0.608 nan 8.210 nan 0.000 0.436 32 M N 3.721 122.961 119.600 -0.600 0.000 2.490 32 M HA 0.591 5.071 4.480 0.001 0.000 0.286 32 M C -1.604 174.598 176.300 -0.163 0.000 1.185 32 M CA -0.326 54.755 55.300 -0.364 0.000 0.912 32 M CB 2.635 34.973 32.600 -0.436 0.000 1.744 32 M HN 0.726 nan 8.290 nan 0.000 0.494 33 G N 0.139 108.893 108.800 -0.077 0.000 2.658 33 G HA2 0.469 4.430 3.960 0.001 0.000 0.292 33 G HA3 0.469 4.430 3.960 0.001 0.000 0.292 33 G C 0.450 175.421 174.900 0.119 0.000 1.320 33 G CA 0.013 45.111 45.100 -0.004 0.000 0.933 33 G HN 0.881 nan 8.290 nan 0.000 0.476 34 S N -0.870 114.910 115.700 0.133 0.000 2.419 34 S HA -0.185 4.286 4.470 0.001 0.000 0.235 34 S C 1.511 176.085 174.600 -0.044 0.000 1.019 34 S CA 1.653 59.801 58.200 -0.086 0.000 0.982 34 S CB -0.580 62.462 63.200 -0.264 0.000 0.789 34 S HN 0.783 nan 8.310 nan 0.000 0.490 35 N N 0.412 119.101 118.700 -0.019 0.000 2.383 35 N HA 0.108 4.848 4.740 0.001 0.000 0.192 35 N C 0.506 176.012 175.510 -0.006 0.000 1.141 35 N CA 0.232 53.271 53.050 -0.017 0.000 0.851 35 N CB -0.386 38.090 38.487 -0.019 0.000 0.976 35 N HN 0.472 nan 8.380 nan 0.000 0.465 36 N N -0.330 118.373 118.700 0.005 0.000 2.270 36 N HA 0.027 4.767 4.740 0.001 0.000 0.198 36 N C -0.643 174.897 175.510 0.050 0.000 1.117 36 N CA 0.177 53.239 53.050 0.019 0.000 0.845 36 N CB 1.062 39.552 38.487 0.005 0.000 0.980 36 N HN 0.099 nan 8.380 nan 0.000 0.486 37 T N -0.998 113.582 114.554 0.045 0.000 2.894 37 T HA 0.183 4.533 4.350 0.001 0.000 0.309 37 T C -0.161 174.556 174.700 0.028 0.000 1.208 37 T CA -0.746 61.387 62.100 0.055 0.000 1.016 37 T CB 1.643 70.566 68.868 0.091 0.000 1.192 37 T HN -0.039 nan 8.240 nan 0.000 0.491 38 K N 1.789 122.206 120.400 0.027 0.000 2.400 38 K HA 0.462 4.782 4.320 0.001 0.000 0.194 38 K C 0.818 177.424 176.600 0.010 0.000 1.033 38 K CA 0.220 56.515 56.287 0.013 0.000 1.021 38 K CB 0.008 32.517 32.500 0.014 0.000 0.808 38 K HN 0.590 nan 8.250 nan 0.000 0.505 39 A N 1.011 123.842 122.820 0.020 0.000 2.450 39 A HA 0.179 4.499 4.320 0.001 0.000 0.281 39 A C -0.919 176.670 177.584 0.008 0.000 1.372 39 A CA -0.439 51.608 52.037 0.017 0.000 0.886 39 A CB 0.146 19.163 19.000 0.028 0.000 1.462 39 A HN 0.335 nan 8.150 nan 0.000 0.514 40 D N -0.511 119.896 120.400 0.010 0.000 2.358 40 D HA 0.333 4.973 4.640 0.001 0.000 0.258 40 D C -1.772 174.539 176.300 0.019 0.000 1.223 40 D CA -1.301 52.699 54.000 -0.001 0.000 0.886 40 D CB 0.829 41.633 40.800 0.007 0.000 1.120 40 D HN 0.040 nan 8.370 nan 0.000 0.482 41 P HA -0.271 nan 4.420 nan 0.000 0.214 41 P C 1.458 178.863 177.300 0.176 0.000 1.172 41 P CA 0.901 64.018 63.100 0.028 0.000 0.925 41 P CB 0.149 31.677 31.700 -0.287 0.000 0.793 42 V N -0.810 119.211 119.914 0.178 0.000 2.287 42 V HA -0.271 3.849 4.120 0.001 0.000 0.248 42 V C 2.325 178.492 176.094 0.122 0.000 1.053 42 V CA 2.685 65.112 62.300 0.212 0.000 1.027 42 V CB -1.852 30.079 31.823 0.181 0.000 0.646 42 V HN 0.228 nan 8.190 nan 0.000 0.447 43 T N -0.076 114.528 114.554 0.083 0.000 2.737 43 T HA -0.182 4.169 4.350 0.001 0.000 0.269 43 T C 1.889 176.629 174.700 0.067 0.000 1.040 43 T CA 1.659 63.794 62.100 0.058 0.000 1.142 43 T CB -0.252 68.640 68.868 0.040 0.000 0.861 43 T HN 0.309 nan 8.240 nan 0.000 0.456 44 V N 0.956 120.929 119.914 0.099 0.000 2.358 44 V HA -0.119 4.002 4.120 0.001 0.000 0.246 44 V C 2.643 178.824 176.094 0.144 0.000 1.047 44 V CA 1.158 63.530 62.300 0.120 0.000 1.035 44 V CB -0.603 31.331 31.823 0.185 0.000 0.658 44 V HN 0.321 nan 8.190 nan 0.000 0.452 45 V N -0.216 119.807 119.914 0.182 0.000 2.343 45 V HA -0.326 3.794 4.120 0.001 0.000 0.247 45 V C 2.463 178.580 176.094 0.037 0.000 1.051 45 V CA 2.062 64.440 62.300 0.131 0.000 1.036 45 V CB -0.793 30.999 31.823 -0.051 0.000 0.654 45 V HN 0.592 nan 8.190 nan 0.000 0.451 46 Q N -0.194 119.625 119.800 0.031 0.000 2.124 46 Q HA -0.246 4.095 4.340 0.001 0.000 0.202 46 Q C 2.314 178.319 176.000 0.008 0.000 0.977 46 Q CA 1.601 57.413 55.803 0.015 0.000 0.850 46 Q CB -0.228 28.522 28.738 0.020 0.000 0.901 46 Q HN 0.599 nan 8.270 nan 0.000 0.429 47 K N 0.229 120.633 120.400 0.007 0.000 2.155 47 K HA -0.044 4.277 4.320 0.001 0.000 0.203 47 K C 2.067 178.639 176.600 -0.048 0.000 1.052 47 K CA 0.937 57.216 56.287 -0.013 0.000 0.948 47 K CB -0.069 32.424 32.500 -0.012 0.000 0.728 47 K HN 0.135 nan 8.250 nan 0.000 0.448 48 A N 1.262 124.029 122.820 -0.087 0.000 1.930 48 A HA -0.117 4.204 4.320 0.001 0.000 0.217 48 A C 2.064 179.607 177.584 -0.068 0.000 1.175 48 A CA 1.205 53.126 52.037 -0.194 0.000 0.627 48 A CB -0.542 18.195 19.000 -0.438 0.000 0.815 48 A HN 0.127 nan 8.150 nan 0.000 0.443 49 L N -0.714 120.506 121.223 -0.005 0.000 2.005 49 L HA -0.158 4.182 4.340 0.001 0.000 0.207 49 L C 2.578 179.457 176.870 0.016 0.000 1.072 49 L CA 1.838 56.694 54.840 0.026 0.000 0.744 49 L CB -0.531 41.547 42.059 0.033 0.000 0.895 49 L HN 0.402 nan 8.230 nan 0.000 0.433 50 K N 0.395 120.799 120.400 0.007 0.000 2.173 50 K HA -0.200 4.120 4.320 0.001 0.000 0.207 50 K C 1.942 178.546 176.600 0.007 0.000 1.046 50 K CA 1.549 57.841 56.287 0.008 0.000 0.929 50 K CB -0.280 32.222 32.500 0.004 0.000 0.720 50 K HN 0.403 nan 8.250 nan 0.000 0.453 51 G N -0.945 107.853 108.800 -0.003 0.000 2.403 51 G HA2 -0.010 3.950 3.960 0.001 0.000 0.216 51 G HA3 -0.010 3.950 3.960 0.001 0.000 0.216 51 G C 0.973 175.885 174.900 0.020 0.000 1.154 51 G CA 0.838 45.939 45.100 0.002 0.000 0.784 51 G HN 0.536 nan 8.290 nan 0.000 0.538 52 G N -1.681 107.133 108.800 0.024 0.000 2.870 52 G HA2 0.317 4.278 3.960 0.001 0.000 0.216 52 G HA3 0.317 4.278 3.960 0.001 0.000 0.216 52 G C 0.379 175.309 174.900 0.049 0.000 0.973 52 G CA 0.155 45.279 45.100 0.041 0.000 0.807 52 G HN 1.048 nan 8.290 nan 0.000 0.573 53 A N 0.886 123.731 122.820 0.042 0.000 2.561 53 A HA 0.517 4.837 4.320 0.001 0.000 0.234 53 A C 1.578 179.206 177.584 0.073 0.000 1.055 53 A CA 1.709 53.787 52.037 0.069 0.000 0.756 53 A CB 0.233 19.299 19.000 0.110 0.000 0.986 53 A HN 1.296 nan 8.150 nan 0.000 0.505 54 T N -0.428 114.160 114.554 0.057 0.000 3.023 54 T HA 0.453 4.803 4.350 0.001 0.000 0.253 54 T C 0.048 174.724 174.700 -0.039 0.000 1.038 54 T CA 0.324 62.433 62.100 0.015 0.000 0.962 54 T CB -0.195 68.670 68.868 -0.005 0.000 1.018 54 T HN 0.739 nan 8.240 nan 0.000 0.521 55 L N 0.250 121.462 121.223 -0.019 0.000 2.556 55 L HA 0.650 4.991 4.340 0.001 0.000 0.257 55 L C -2.215 174.754 176.870 0.165 0.000 0.955 55 L CA -1.201 53.562 54.840 -0.127 0.000 0.850 55 L CB 2.287 43.978 42.059 -0.613 0.000 1.398 55 L HN 0.296 nan 8.230 nan 0.000 0.412 56 Y N 2.543 122.878 120.300 0.060 0.000 2.477 56 Y HA 0.648 5.198 4.550 0.001 0.000 0.347 56 Y C -1.301 174.674 175.900 0.125 0.000 0.981 56 Y CA -0.406 57.809 58.100 0.191 0.000 1.033 56 Y CB 1.792 40.370 38.460 0.197 0.000 1.245 56 Y HN 0.726 nan 8.280 nan 0.000 0.455 57 Q N 6.400 125.615 119.800 -0.975 0.000 2.325 57 Q HA 0.300 4.640 4.340 0.001 0.000 0.270 57 Q C -1.986 173.246 176.000 -1.281 0.000 1.020 57 Q CA -0.897 54.393 55.803 -0.856 0.000 0.785 57 Q CB 1.301 29.765 28.738 -0.457 0.000 1.259 57 Q HN 0.748 nan 8.270 nan 0.000 0.452 58 F N 4.491 123.821 119.950 -1.032 0.000 2.438 58 F HA 0.308 4.835 4.527 0.001 0.000 0.360 58 F C -0.451 175.126 175.800 -0.373 0.000 1.118 58 F CA -0.137 57.523 58.000 -0.567 0.000 1.164 58 F CB 0.483 39.270 39.000 -0.354 0.000 1.131 58 F HN 0.522 nan 8.300 nan 0.000 0.527 59 R N 5.445 125.501 120.500 -0.741 0.000 2.407 59 R HA 0.261 4.602 4.340 0.001 0.000 0.298 59 R C -1.403 174.562 176.300 -0.558 0.000 1.166 59 R CA -0.511 55.272 56.100 -0.530 0.000 1.006 59 R CB 0.587 30.654 30.300 -0.389 0.000 1.145 59 R HN 0.644 nan 8.270 nan 0.000 0.538 60 E N 4.823 124.678 120.200 -0.575 0.000 2.149 60 E HA 0.257 4.608 4.350 0.001 0.000 0.255 60 E C -1.536 174.991 176.600 -0.122 0.000 0.888 60 E CA -0.431 55.768 56.400 -0.335 0.000 0.742 60 E CB 0.655 30.156 29.700 -0.331 0.000 1.164 60 E HN 0.595 nan 8.360 nan 0.000 0.422 61 K N 1.953 122.301 120.400 -0.087 0.000 2.642 61 K HA 0.783 5.104 4.320 0.001 0.000 0.290 61 K C -0.113 176.467 176.600 -0.035 0.000 1.006 61 K CA -0.713 55.548 56.287 -0.043 0.000 0.869 61 K CB 1.037 33.508 32.500 -0.049 0.000 1.499 61 K HN 0.626 nan 8.250 nan 0.000 0.403 62 G N -0.050 108.738 108.800 -0.020 0.000 2.472 62 G HA2 -0.003 3.958 3.960 0.001 0.000 0.205 62 G HA3 -0.003 3.958 3.960 0.001 0.000 0.205 62 G C 0.540 175.434 174.900 -0.009 0.000 1.270 62 G CA 0.233 45.323 45.100 -0.017 0.000 0.974 62 G HN 1.064 nan 8.290 nan 0.000 0.542 63 G N -0.259 108.535 108.800 -0.010 0.000 2.910 63 G HA2 0.051 4.011 3.960 0.001 0.000 0.206 63 G HA3 0.051 4.011 3.960 0.001 0.000 0.206 63 G C 0.604 175.502 174.900 -0.004 0.000 1.406 63 G CA 1.385 46.482 45.100 -0.006 0.000 0.816 63 G HN 0.835 nan 8.290 nan 0.000 0.669 64 D N 2.190 122.586 120.400 -0.007 0.000 2.767 64 D HA 0.460 5.100 4.640 0.001 0.000 0.231 64 D C 0.373 176.669 176.300 -0.007 0.000 1.105 64 D CA 0.373 54.369 54.000 -0.007 0.000 1.024 64 D CB 0.014 40.807 40.800 -0.011 0.000 1.123 64 D HN 0.352 nan 8.370 nan 0.000 0.470 65 A N 0.992 123.813 122.820 0.003 0.000 2.350 65 A HA 0.584 4.904 4.320 0.001 0.000 0.324 65 A C 0.126 177.734 177.584 0.040 0.000 1.118 65 A CA -0.689 51.358 52.037 0.017 0.000 0.783 65 A CB 1.109 20.115 19.000 0.010 0.000 1.236 65 A HN 0.306 nan 8.150 nan 0.000 0.457 66 L N 1.408 122.677 121.223 0.076 0.000 2.467 66 L HA 0.464 4.805 4.340 0.001 0.000 0.270 66 L C 1.140 178.080 176.870 0.116 0.000 1.205 66 L CA 0.186 55.087 54.840 0.102 0.000 0.828 66 L CB 0.887 43.047 42.059 0.168 0.000 1.101 66 L HN 0.973 nan 8.230 nan 0.000 0.479 67 T N -1.461 113.152 114.554 0.099 0.000 2.804 67 T HA 0.720 5.071 4.350 0.001 0.000 0.290 67 T C 0.352 175.105 174.700 0.088 0.000 1.099 67 T CA -0.199 61.955 62.100 0.089 0.000 1.011 67 T CB 1.338 70.242 68.868 0.059 0.000 1.291 67 T HN 1.018 nan 8.240 nan 0.000 0.523 68 G N 0.659 109.503 108.800 0.074 0.000 2.582 68 G HA2 -0.362 3.599 3.960 0.001 0.000 0.300 68 G HA3 -0.362 3.599 3.960 0.001 0.000 0.300 68 G C 0.715 175.659 174.900 0.073 0.000 1.300 68 G CA 1.092 46.230 45.100 0.063 0.000 0.959 68 G HN 1.226 nan 8.290 nan 0.000 0.548 69 E N 0.131 120.366 120.200 0.059 0.000 2.118 69 E HA -0.086 4.264 4.350 0.001 0.000 0.195 69 E C 2.959 179.607 176.600 0.079 0.000 0.992 69 E CA 1.999 58.434 56.400 0.057 0.000 0.804 69 E CB -0.490 29.234 29.700 0.041 0.000 0.741 69 E HN 0.901 nan 8.360 nan 0.000 0.458 70 A N 1.628 124.500 122.820 0.086 0.000 1.873 70 A HA -0.297 4.023 4.320 0.001 0.000 0.218 70 A C 2.191 179.887 177.584 0.188 0.000 1.193 70 A CA 2.030 54.133 52.037 0.110 0.000 0.629 70 A CB -0.775 18.277 19.000 0.088 0.000 0.826 70 A HN 0.325 nan 8.150 nan 0.000 0.447 71 R N -0.209 120.417 120.500 0.210 0.000 2.097 71 R HA -0.159 4.182 4.340 0.001 0.000 0.236 71 R C 2.040 178.499 176.300 0.264 0.000 1.135 71 R CA 2.188 58.485 56.100 0.329 0.000 0.934 71 R CB -0.580 29.882 30.300 0.269 0.000 0.846 71 R HN 0.533 nan 8.270 nan 0.000 0.431 72 I N 1.144 121.795 120.570 0.135 0.000 2.145 72 I HA -0.353 3.817 4.170 0.001 0.000 0.244 72 I C 2.296 178.413 176.117 -0.001 0.000 1.075 72 I CA 1.467 62.786 61.300 0.033 0.000 1.332 72 I CB -0.350 37.667 38.000 0.028 0.000 1.033 72 I HN 0.209 nan 8.210 nan 0.000 0.410 73 K N 0.235 120.673 120.400 0.064 0.000 2.097 73 K HA -0.167 4.153 4.320 0.001 0.000 0.205 73 K C 2.078 178.749 176.600 0.120 0.000 1.050 73 K CA 1.299 57.622 56.287 0.060 0.000 0.938 73 K CB -0.684 31.861 32.500 0.074 0.000 0.718 73 K HN 0.268 nan 8.250 nan 0.000 0.442 74 F N 2.171 122.142 119.950 0.036 0.000 2.134 74 F HA -0.116 4.411 4.527 0.001 0.000 0.299 74 F C 2.084 177.888 175.800 0.007 0.000 1.097 74 F CA 1.070 59.127 58.000 0.097 0.000 1.264 74 F CB -0.742 38.398 39.000 0.233 0.000 1.001 74 F HN -0.016 nan 8.300 nan 0.000 0.479 75 A N 0.373 122.931 122.820 -0.436 0.000 1.902 75 A HA -0.198 4.123 4.320 0.001 0.000 0.217 75 A C 2.163 179.409 177.584 -0.565 0.000 1.181 75 A CA 1.781 53.218 52.037 -0.999 0.000 0.623 75 A CB -0.916 17.441 19.000 -1.072 0.000 0.818 75 A HN 0.566 nan 8.150 nan 0.000 0.443 76 E N -0.184 119.816 120.200 -0.334 0.000 2.110 76 E HA -0.175 4.175 4.350 0.001 0.000 0.193 76 E C 2.003 178.458 176.600 -0.242 0.000 0.988 76 E CA 1.263 57.491 56.400 -0.287 0.000 0.804 76 E CB -0.129 29.477 29.700 -0.156 0.000 0.745 76 E HN 0.593 nan 8.360 nan 0.000 0.458 77 K N 0.474 120.801 120.400 -0.121 0.000 2.103 77 K HA -0.025 4.295 4.320 0.001 0.000 0.204 77 K C 2.216 178.773 176.600 -0.073 0.000 1.052 77 K CA 0.878 57.140 56.287 -0.042 0.000 0.945 77 K CB -0.040 32.512 32.500 0.087 0.000 0.722 77 K HN 0.024 nan 8.250 nan 0.000 0.443 78 A N 1.590 124.349 122.820 -0.100 0.000 1.902 78 A HA -0.247 4.074 4.320 0.001 0.000 0.217 78 A C 2.162 179.628 177.584 -0.197 0.000 1.181 78 A CA 1.518 53.522 52.037 -0.056 0.000 0.623 78 A CB -0.544 18.515 19.000 0.100 0.000 0.818 78 A HN 0.357 nan 8.150 nan 0.000 0.443 79 Q N -0.512 118.887 119.800 -0.668 0.000 2.084 79 Q HA -0.127 4.214 4.340 0.001 0.000 0.202 79 Q C 2.139 177.891 176.000 -0.414 0.000 0.978 79 Q CA 1.631 56.798 55.803 -1.058 0.000 0.844 79 Q CB -0.357 27.477 28.738 -1.507 0.000 0.898 79 Q HN 0.598 nan 8.270 nan 0.000 0.426 80 A N 0.719 123.368 122.820 -0.286 0.000 1.902 80 A HA -0.114 4.206 4.320 0.001 0.000 0.217 80 A C 2.284 179.815 177.584 -0.088 0.000 1.181 80 A CA 1.658 53.605 52.037 -0.151 0.000 0.623 80 A CB -0.990 17.945 19.000 -0.109 0.000 0.818 80 A HN 0.564 nan 8.150 nan 0.000 0.443 81 A N -1.217 121.558 122.820 -0.076 0.000 1.972 81 A HA -0.149 4.172 4.320 0.001 0.000 0.219 81 A C 2.241 179.817 177.584 -0.014 0.000 1.169 81 A CA 1.630 53.647 52.037 -0.034 0.000 0.635 81 A CB -1.159 17.824 19.000 -0.027 0.000 0.810 81 A HN 0.596 nan 8.150 nan 0.000 0.446 82 C N -1.373 117.923 119.300 -0.007 0.000 2.450 82 C HA 0.015 4.475 4.460 0.001 0.000 0.279 82 C C 2.752 177.768 174.990 0.044 0.000 1.335 82 C CA 1.171 60.226 59.018 0.062 0.000 1.749 82 C CB -1.147 26.704 27.740 0.186 0.000 1.963 82 C HN 0.747 nan 8.230 nan 0.000 0.501 83 R N 1.844 122.345 120.500 0.002 0.000 2.070 83 R HA -0.113 4.227 4.340 0.001 0.000 0.233 83 R C 1.938 178.250 176.300 0.020 0.000 1.137 83 R CA 1.890 57.996 56.100 0.009 0.000 0.945 83 R CB -0.675 29.609 30.300 -0.026 0.000 0.845 83 R HN 0.580 nan 8.270 nan 0.000 0.430 84 E N -0.311 119.893 120.200 0.006 0.000 2.070 84 E HA -0.207 4.143 4.350 0.001 0.000 0.197 84 E C 1.839 178.453 176.600 0.023 0.000 1.004 84 E CA 1.469 57.875 56.400 0.011 0.000 0.805 84 E CB -0.259 29.443 29.700 0.003 0.000 0.744 84 E HN 0.521 nan 8.360 nan 0.000 0.451 85 A N 0.304 123.142 122.820 0.030 0.000 2.119 85 A HA 0.131 4.452 4.320 0.001 0.000 0.217 85 A C 1.786 179.404 177.584 0.058 0.000 1.153 85 A CA 0.980 53.041 52.037 0.040 0.000 0.692 85 A CB -0.420 18.606 19.000 0.042 0.000 0.799 85 A HN 0.365 nan 8.150 nan 0.000 0.458 86 G N -1.396 107.447 108.800 0.071 0.000 2.198 86 G HA2 -0.131 3.830 3.960 0.001 0.000 0.257 86 G HA3 -0.131 3.830 3.960 0.001 0.000 0.257 86 G C -0.069 174.924 174.900 0.155 0.000 1.042 86 G CA 0.216 45.385 45.100 0.114 0.000 0.791 86 G HN 0.888 nan 8.290 nan 0.000 0.502 87 V N 0.373 120.347 119.914 0.100 0.000 2.513 87 V HA 0.549 4.670 4.120 0.001 0.000 0.299 87 V C -1.795 174.285 176.094 -0.024 0.000 1.035 87 V CA -1.936 60.389 62.300 0.041 0.000 0.889 87 V CB 2.177 34.042 31.823 0.069 0.000 0.988 87 V HN 0.109 nan 8.190 nan 0.000 0.440 88 P HA 0.111 nan 4.420 nan 0.000 0.268 88 P C -1.009 176.322 177.300 0.051 0.000 1.205 88 P CA 0.010 62.980 63.100 -0.217 0.000 0.771 88 P CB 0.238 31.675 31.700 -0.438 0.000 0.858 89 F N 4.888 124.822 119.950 -0.025 0.000 2.385 89 F HA 0.400 4.927 4.527 0.001 0.000 0.360 89 F C -0.748 175.073 175.800 0.035 0.000 1.122 89 F CA -0.668 57.372 58.000 0.066 0.000 1.090 89 F CB 0.244 39.279 39.000 0.058 0.000 1.150 89 F HN 0.081 nan 8.300 nan 0.000 0.472 90 I N 7.116 127.416 120.570 -0.450 0.000 2.460 90 I HA 0.393 4.563 4.170 0.001 0.000 0.298 90 I C -0.329 175.435 176.117 -0.587 0.000 0.989 90 I CA -0.966 60.116 61.300 -0.363 0.000 1.173 90 I CB 1.386 39.326 38.000 -0.100 0.000 1.338 90 I HN 0.229 nan 8.210 nan 0.000 0.456 91 V N 5.084 124.800 119.914 -0.330 0.000 2.732 91 V HA 0.399 4.519 4.120 0.001 0.000 0.310 91 V C -0.029 176.024 176.094 -0.068 0.000 1.053 91 V CA -0.767 61.413 62.300 -0.199 0.000 0.957 91 V CB 2.160 33.946 31.823 -0.062 0.000 1.018 91 V HN 0.801 nan 8.190 nan 0.000 0.452 92 N N 1.939 120.614 118.700 -0.040 0.000 2.362 92 N HA 0.358 5.098 4.740 0.001 0.000 0.298 92 N C 0.182 175.696 175.510 0.006 0.000 1.048 92 N CA -0.067 52.972 53.050 -0.019 0.000 0.858 92 N CB 1.413 39.839 38.487 -0.102 0.000 1.218 92 N HN 0.700 nan 8.380 nan 0.000 0.488 93 D N -0.336 120.075 120.400 0.018 0.000 4.241 93 D HA -0.278 4.362 4.640 0.001 0.000 0.223 93 D C -0.532 175.775 176.300 0.011 0.000 1.238 93 D CA 1.639 55.644 54.000 0.008 0.000 2.331 93 D CB -1.059 39.743 40.800 0.003 0.000 1.209 93 D HN 0.696 nan 8.370 nan 0.000 0.407 94 D N 1.349 121.766 120.400 0.028 0.000 2.385 94 D HA 0.150 4.790 4.640 0.001 0.000 0.260 94 D C 1.419 177.737 176.300 0.031 0.000 1.326 94 D CA 0.122 54.145 54.000 0.037 0.000 1.023 94 D CB 0.635 41.476 40.800 0.067 0.000 1.083 94 D HN 0.058 nan 8.370 nan 0.000 0.517 95 V N 4.047 123.970 119.914 0.016 0.000 2.358 95 V HA -0.218 3.902 4.120 0.001 0.000 0.246 95 V C 2.237 178.342 176.094 0.019 0.000 1.047 95 V CA 1.467 63.774 62.300 0.011 0.000 1.035 95 V CB -0.401 31.422 31.823 -0.000 0.000 0.658 95 V HN 0.528 nan 8.190 nan 0.000 0.452 96 E N 0.049 120.261 120.200 0.020 0.000 2.097 96 E HA -0.281 4.070 4.350 0.001 0.000 0.196 96 E C 2.138 178.754 176.600 0.028 0.000 1.000 96 E CA 1.625 58.038 56.400 0.021 0.000 0.804 96 E CB -0.269 29.444 29.700 0.021 0.000 0.740 96 E HN 0.444 nan 8.360 nan 0.000 0.454 97 L N 0.770 122.016 121.223 0.038 0.000 2.109 97 L HA -0.041 4.299 4.340 0.001 0.000 0.207 97 L C 2.199 179.099 176.870 0.050 0.000 1.086 97 L CA 1.756 56.621 54.840 0.043 0.000 0.760 97 L CB -0.511 41.585 42.059 0.062 0.000 0.910 97 L HN 0.031 nan 8.230 nan 0.000 0.437 98 A N -0.249 122.603 122.820 0.053 0.000 1.883 98 A HA -0.208 4.113 4.320 0.001 0.000 0.217 98 A C 2.241 179.860 177.584 0.057 0.000 1.186 98 A CA 2.251 54.325 52.037 0.062 0.000 0.624 98 A CB -0.981 18.042 19.000 0.037 0.000 0.822 98 A HN 0.510 nan 8.150 nan 0.000 0.444 99 L N -0.677 120.568 121.223 0.037 0.000 2.093 99 L HA -0.177 4.163 4.340 0.001 0.000 0.208 99 L C 2.296 179.181 176.870 0.025 0.000 1.085 99 L CA 1.542 56.400 54.840 0.029 0.000 0.755 99 L CB -0.600 41.471 42.059 0.019 0.000 0.904 99 L HN 0.488 nan 8.230 nan 0.000 0.435 100 N N -0.049 118.664 118.700 0.022 0.000 2.188 100 N HA -0.097 4.644 4.740 0.001 0.000 0.184 100 N C 1.588 177.101 175.510 0.004 0.000 1.018 100 N CA 0.769 53.826 53.050 0.012 0.000 0.858 100 N CB 0.034 38.526 38.487 0.009 0.000 0.989 100 N HN 0.284 nan 8.380 nan 0.000 0.426 101 L N 0.906 122.136 121.223 0.013 0.000 2.591 101 L HA 0.149 4.490 4.340 0.001 0.000 0.228 101 L C -0.140 176.736 176.870 0.010 0.000 1.133 101 L CA 0.124 54.958 54.840 -0.009 0.000 0.880 101 L CB -0.150 41.901 42.059 -0.013 0.000 1.033 101 L HN 0.084 nan 8.230 nan 0.000 0.450 102 K N 0.417 120.837 120.400 0.033 0.000 3.419 102 K HA -0.177 4.144 4.320 0.001 0.000 0.272 102 K C 0.270 176.918 176.600 0.080 0.000 0.973 102 K CA 0.311 56.624 56.287 0.042 0.000 0.749 102 K CB -1.508 31.005 32.500 0.022 0.000 1.403 102 K HN 0.355 nan 8.250 nan 0.000 0.456 103 A N 0.745 123.643 122.820 0.131 0.000 2.332 103 A HA 0.147 4.467 4.320 0.001 0.000 0.258 103 A C 1.138 178.808 177.584 0.143 0.000 1.087 103 A CA -0.287 51.891 52.037 0.235 0.000 0.802 103 A CB 0.333 19.501 19.000 0.279 0.000 1.042 103 A HN 0.363 nan 8.150 nan 0.000 0.489 104 D N 0.243 120.732 120.400 0.148 0.000 2.277 104 D HA 0.162 4.802 4.640 0.001 0.000 0.208 104 D C 0.838 177.167 176.300 0.049 0.000 0.962 104 D CA 1.631 55.679 54.000 0.079 0.000 0.865 104 D CB 0.280 41.103 40.800 0.039 0.000 0.939 104 D HN 0.702 nan 8.370 nan 0.000 0.510 105 G N 0.152 108.974 108.800 0.037 0.000 2.559 105 G HA2 0.478 4.438 3.960 0.001 0.000 0.291 105 G HA3 0.478 4.438 3.960 0.001 0.000 0.291 105 G C -2.032 172.877 174.900 0.015 0.000 1.424 105 G CA -0.657 44.463 45.100 0.034 0.000 0.786 105 G HN 0.060 nan 8.290 nan 0.000 0.485 106 I N -0.972 119.615 120.570 0.028 0.000 2.769 106 I HA 0.797 4.968 4.170 0.001 0.000 0.298 106 I C -1.336 174.802 176.117 0.034 0.000 1.128 106 I CA -0.857 60.452 61.300 0.016 0.000 1.031 106 I CB 2.414 40.409 38.000 -0.009 0.000 1.235 106 I HN 0.742 nan 8.210 nan 0.000 0.423 107 H N 6.415 125.464 119.070 -0.034 0.000 2.572 107 H HA 0.828 5.384 4.556 0.001 0.000 0.359 107 H C -1.122 174.166 175.328 -0.067 0.000 1.134 107 H CA -0.552 55.468 56.048 -0.047 0.000 1.187 107 H CB 1.498 31.264 29.762 0.006 0.000 1.597 107 H HN 0.603 nan 8.280 nan 0.000 0.524 108 I N 1.496 121.774 120.570 -0.487 0.000 2.969 108 I HA 0.827 4.998 4.170 0.001 0.000 0.307 108 I C -0.336 175.657 176.117 -0.207 0.000 1.149 108 I CA -1.084 60.084 61.300 -0.219 0.000 1.008 108 I CB 2.349 40.245 38.000 -0.173 0.000 1.232 108 I HN 0.676 nan 8.210 nan 0.000 0.435 109 G N 1.722 110.493 108.800 -0.048 0.000 2.938 109 G HA2 0.314 4.275 3.960 0.001 0.000 0.258 109 G HA3 0.314 4.275 3.960 0.001 0.000 0.258 109 G C -0.021 174.877 174.900 -0.003 0.000 1.356 109 G CA -0.315 44.791 45.100 0.010 0.000 1.052 109 G HN 0.630 nan 8.290 nan 0.000 0.550 110 Q N -0.457 119.371 119.800 0.046 0.000 2.378 110 Q HA 0.000 4.341 4.340 0.001 0.000 0.205 110 Q C 1.678 177.682 176.000 0.007 0.000 0.954 110 Q CA 0.914 56.735 55.803 0.030 0.000 0.901 110 Q CB 0.347 29.128 28.738 0.071 0.000 0.981 110 Q HN 0.743 nan 8.270 nan 0.000 0.483 111 E N 0.291 120.495 120.200 0.006 0.000 2.481 111 E HA 0.055 4.405 4.350 0.001 0.000 0.198 111 E C -0.126 176.469 176.600 -0.009 0.000 1.027 111 E CA -0.122 56.276 56.400 -0.005 0.000 0.900 111 E CB 0.574 30.269 29.700 -0.007 0.000 0.993 111 E HN 0.283 nan 8.360 nan 0.000 0.482 112 D N 1.025 121.417 120.400 -0.012 0.000 2.478 112 D HA 0.289 4.929 4.640 0.001 0.000 0.274 112 D C 0.293 176.578 176.300 -0.024 0.000 1.234 112 D CA -0.360 53.629 54.000 -0.018 0.000 1.069 112 D CB 0.545 41.331 40.800 -0.023 0.000 1.113 112 D HN -0.016 nan 8.370 nan 0.000 0.571 113 A N 0.366 123.170 122.820 -0.026 0.000 2.555 113 A HA -0.048 4.273 4.320 0.001 0.000 0.233 113 A C 0.633 178.194 177.584 -0.038 0.000 1.060 113 A CA 0.059 52.080 52.037 -0.028 0.000 0.759 113 A CB -0.401 18.583 19.000 -0.026 0.000 0.995 113 A HN 0.594 nan 8.150 nan 0.000 0.506 114 N N 1.433 120.113 118.700 -0.034 0.000 2.458 114 N HA 0.175 4.916 4.740 0.001 0.000 0.258 114 N C 1.297 176.776 175.510 -0.050 0.000 1.219 114 N CA 0.266 53.293 53.050 -0.039 0.000 0.902 114 N CB 0.550 39.019 38.487 -0.030 0.000 1.076 114 N HN 0.670 nan 8.380 nan 0.000 0.455 115 A N 4.690 127.471 122.820 -0.064 0.000 1.917 115 A HA -0.209 4.112 4.320 0.001 0.000 0.219 115 A C 2.097 179.645 177.584 -0.061 0.000 1.182 115 A CA 1.432 53.421 52.037 -0.079 0.000 0.633 115 A CB -0.340 18.602 19.000 -0.096 0.000 0.819 115 A HN 0.877 nan 8.150 nan 0.000 0.448 116 K N -0.539 119.832 120.400 -0.048 0.000 2.020 116 K HA -0.203 4.118 4.320 0.001 0.000 0.212 116 K C 2.102 178.683 176.600 -0.032 0.000 1.050 116 K CA 1.911 58.176 56.287 -0.037 0.000 0.929 116 K CB -0.207 32.275 32.500 -0.029 0.000 0.714 116 K HN 0.657 nan 8.250 nan 0.000 0.443 117 E N 0.033 120.215 120.200 -0.030 0.000 2.031 117 E HA -0.186 4.164 4.350 0.001 0.000 0.193 117 E C 2.027 178.611 176.600 -0.027 0.000 0.994 117 E CA 1.501 57.886 56.400 -0.025 0.000 0.800 117 E CB -0.032 29.655 29.700 -0.022 0.000 0.752 117 E HN 0.046 nan 8.360 nan 0.000 0.447 118 V N 1.456 121.349 119.914 -0.035 0.000 2.282 118 V HA -0.297 3.824 4.120 0.001 0.000 0.249 118 V C 2.381 178.454 176.094 -0.036 0.000 1.057 118 V CA 2.080 64.357 62.300 -0.038 0.000 1.032 118 V CB -0.577 31.213 31.823 -0.056 0.000 0.645 118 V HN 0.164 nan 8.190 nan 0.000 0.447 119 R N 1.336 121.811 120.500 -0.041 0.000 2.096 119 R HA -0.090 4.251 4.340 0.001 0.000 0.235 119 R C 2.073 178.359 176.300 -0.023 0.000 1.127 119 R CA 1.980 58.058 56.100 -0.035 0.000 0.968 119 R CB -1.030 29.247 30.300 -0.040 0.000 0.861 119 R HN 0.453 nan 8.270 nan 0.000 0.440 120 A N -0.100 122.707 122.820 -0.021 0.000 1.969 120 A HA 0.108 4.429 4.320 0.001 0.000 0.218 120 A C 2.259 179.837 177.584 -0.010 0.000 1.169 120 A CA 1.466 53.494 52.037 -0.014 0.000 0.635 120 A CB -0.733 18.259 19.000 -0.014 0.000 0.810 120 A HN 0.463 nan 8.150 nan 0.000 0.445 121 A N 0.061 122.874 122.820 -0.011 0.000 2.072 121 A HA 0.188 4.508 4.320 0.001 0.000 0.216 121 A C 1.846 179.428 177.584 -0.004 0.000 1.156 121 A CA 1.041 53.074 52.037 -0.007 0.000 0.701 121 A CB -0.533 18.463 19.000 -0.008 0.000 0.816 121 A HN 0.931 nan 8.150 nan 0.000 0.458 122 I N -4.804 115.762 120.570 -0.006 0.000 3.956 122 I HA 0.462 4.633 4.170 0.001 0.000 0.333 122 I C 1.145 177.264 176.117 0.003 0.000 1.302 122 I CA 0.367 61.666 61.300 -0.000 0.000 1.122 122 I CB -0.331 37.667 38.000 -0.004 0.000 1.013 122 I HN 0.319 nan 8.210 nan 0.000 0.405 123 G N 2.806 111.606 108.800 0.001 0.000 2.596 123 G HA2 -0.339 3.622 3.960 0.001 0.000 0.304 123 G HA3 -0.339 3.622 3.960 0.001 0.000 0.304 123 G C 0.256 175.159 174.900 0.004 0.000 1.189 123 G CA 0.711 45.813 45.100 0.003 0.000 0.986 123 G HN 0.495 nan 8.290 nan 0.000 0.548 124 D N 1.494 121.900 120.400 0.011 0.000 2.388 124 D HA 0.267 4.907 4.640 0.001 0.000 0.221 124 D C 1.390 177.703 176.300 0.023 0.000 1.133 124 D CA -0.001 54.008 54.000 0.015 0.000 0.831 124 D CB 0.018 40.829 40.800 0.017 0.000 0.962 124 D HN 0.353 nan 8.370 nan 0.000 0.502 125 M N 0.432 120.045 119.600 0.021 0.000 2.240 125 M HA 0.114 4.594 4.480 0.001 0.000 0.317 125 M C 0.744 177.062 176.300 0.030 0.000 1.087 125 M CA 0.138 55.456 55.300 0.030 0.000 1.176 125 M CB 1.099 33.714 32.600 0.026 0.000 1.439 125 M HN -0.198 nan 8.290 nan 0.000 0.452 126 I N 2.172 122.770 120.570 0.046 0.000 2.588 126 I HA 0.051 4.222 4.170 0.001 0.000 0.283 126 I C -0.520 175.626 176.117 0.049 0.000 1.119 126 I CA -0.188 61.153 61.300 0.068 0.000 1.419 126 I CB 0.411 38.468 38.000 0.096 0.000 1.394 126 I HN 0.375 nan 8.210 nan 0.000 0.562 127 L N 6.570 127.797 121.223 0.006 0.000 2.376 127 L HA 0.709 5.049 4.340 0.001 0.000 0.275 127 L C -0.200 176.440 176.870 -0.384 0.000 0.987 127 L CA 0.040 54.807 54.840 -0.121 0.000 0.828 127 L CB 1.521 43.504 42.059 -0.127 0.000 1.249 127 L HN 0.551 nan 8.230 nan 0.000 0.409 128 G N 4.433 112.892 108.800 -0.567 0.000 2.416 128 G HA2 0.622 4.582 3.960 0.001 0.000 0.324 128 G HA3 0.622 4.582 3.960 0.001 0.000 0.324 128 G C -1.597 172.632 174.900 -1.118 0.000 1.194 128 G CA -0.465 43.853 45.100 -1.302 0.000 0.922 128 G HN 0.486 nan 8.290 nan 0.000 0.467 129 V N 1.518 120.936 119.914 -0.827 0.000 2.487 129 V HA 0.660 4.780 4.120 0.001 0.000 0.298 129 V C 0.512 176.428 176.094 -0.296 0.000 1.028 129 V CA -1.009 60.952 62.300 -0.566 0.000 0.860 129 V CB 1.564 33.187 31.823 -0.332 0.000 0.991 129 V HN 1.067 nan 8.190 nan 0.000 0.427 130 A N 3.913 126.632 122.820 -0.169 0.000 2.396 130 A HA 0.779 5.100 4.320 0.001 0.000 0.279 130 A C 0.388 177.821 177.584 -0.251 0.000 1.165 130 A CA 0.232 52.238 52.037 -0.051 0.000 0.824 130 A CB 0.145 19.206 19.000 0.102 0.000 1.100 130 A HN 1.346 nan 8.150 nan 0.000 0.516 131 A N 2.432 125.031 122.820 -0.368 0.000 2.356 131 A HA 0.750 5.070 4.320 0.001 0.000 0.323 131 A C 0.207 177.397 177.584 -0.658 0.000 1.119 131 A CA -0.592 51.220 52.037 -0.375 0.000 0.790 131 A CB 0.796 19.696 19.000 -0.167 0.000 1.273 131 A HN 0.921 nan 8.150 nan 0.000 0.452 132 H N 0.090 119.153 119.070 -0.010 0.000 3.622 132 H HA 0.153 4.710 4.556 0.001 0.000 0.259 132 H C -0.023 175.297 175.328 -0.013 0.000 1.145 132 H CA 1.020 57.060 56.048 -0.013 0.000 1.178 132 H CB 0.793 30.547 29.762 -0.014 0.000 1.542 132 H HN 0.801 nan 8.280 nan 0.000 0.586 133 T N -2.468 112.124 114.554 0.064 0.000 2.883 133 T HA 0.256 4.606 4.350 0.001 0.000 0.301 133 T C 1.031 175.736 174.700 0.009 0.000 1.158 133 T CA -0.790 61.332 62.100 0.037 0.000 1.007 133 T CB 2.585 71.478 68.868 0.041 0.000 1.186 133 T HN -0.129 nan 8.240 nan 0.000 0.499 134 M N 1.962 121.566 119.600 0.005 0.000 2.106 134 M HA -0.066 4.414 4.480 0.001 0.000 0.259 134 M C 2.184 178.482 176.300 -0.004 0.000 1.068 134 M CA 2.097 57.396 55.300 -0.002 0.000 1.100 134 M CB -1.430 31.170 32.600 0.001 0.000 1.351 134 M HN 0.756 nan 8.290 nan 0.000 0.404 135 S N 0.342 116.042 115.700 -0.000 0.000 2.353 135 S HA -0.205 4.265 4.470 0.001 0.000 0.222 135 S C 1.732 176.327 174.600 -0.008 0.000 1.035 135 S CA 1.851 60.049 58.200 -0.003 0.000 1.025 135 S CB -0.560 62.641 63.200 0.001 0.000 0.902 135 S HN 0.633 nan 8.310 nan 0.000 0.440 136 E N 0.441 120.638 120.200 -0.005 0.000 2.160 136 E HA -0.117 4.234 4.350 0.001 0.000 0.195 136 E C 2.064 178.642 176.600 -0.036 0.000 0.991 136 E CA 1.117 57.508 56.400 -0.015 0.000 0.810 136 E CB -0.253 29.447 29.700 0.000 0.000 0.742 136 E HN 0.288 nan 8.360 nan 0.000 0.466 137 V N 1.637 121.531 119.914 -0.034 0.000 2.307 137 V HA -0.248 3.872 4.120 0.001 0.000 0.245 137 V C 2.123 178.198 176.094 -0.032 0.000 1.045 137 V CA 1.737 64.014 62.300 -0.038 0.000 1.024 137 V CB -0.375 31.431 31.823 -0.028 0.000 0.651 137 V HN 0.186 nan 8.190 nan 0.000 0.449 138 K N -0.233 120.154 120.400 -0.022 0.000 2.097 138 K HA -0.267 4.053 4.320 0.001 0.000 0.206 138 K C 2.266 178.852 176.600 -0.024 0.000 1.049 138 K CA 1.724 58.000 56.287 -0.019 0.000 0.933 138 K CB -0.194 32.299 32.500 -0.012 0.000 0.717 138 K HN 0.333 nan 8.250 nan 0.000 0.442 139 Q N 0.967 120.751 119.800 -0.026 0.000 2.046 139 Q HA -0.071 4.269 4.340 0.001 0.000 0.200 139 Q C 1.922 177.896 176.000 -0.043 0.000 0.975 139 Q CA 1.833 57.617 55.803 -0.030 0.000 0.836 139 Q CB -0.304 28.418 28.738 -0.028 0.000 0.896 139 Q HN 0.295 nan 8.270 nan 0.000 0.428 140 A N 0.398 123.185 122.820 -0.055 0.000 1.908 140 A HA -0.276 4.044 4.320 0.001 0.000 0.218 140 A C 2.044 179.586 177.584 -0.070 0.000 1.181 140 A CA 1.887 53.876 52.037 -0.079 0.000 0.627 140 A CB -0.814 18.125 19.000 -0.101 0.000 0.818 140 A HN 0.625 nan 8.150 nan 0.000 0.445 141 E N 0.216 120.386 120.200 -0.050 0.000 2.051 141 E HA -0.257 4.093 4.350 0.001 0.000 0.192 141 E C 1.975 178.555 176.600 -0.033 0.000 0.991 141 E CA 1.527 57.905 56.400 -0.037 0.000 0.799 141 E CB -0.202 29.484 29.700 -0.022 0.000 0.748 141 E HN 0.867 nan 8.360 nan 0.000 0.449 142 E N -0.176 120.007 120.200 -0.030 0.000 2.274 142 E HA -0.159 4.192 4.350 0.001 0.000 0.194 142 E C 1.222 177.804 176.600 -0.031 0.000 0.996 142 E CA 1.036 57.421 56.400 -0.025 0.000 0.840 142 E CB 0.009 29.697 29.700 -0.020 0.000 0.772 142 E HN 0.200 nan 8.360 nan 0.000 0.491 143 D N 0.708 121.084 120.400 -0.041 0.000 2.348 143 D HA 0.006 4.647 4.640 0.001 0.000 0.216 143 D C 1.152 177.422 176.300 -0.050 0.000 0.970 143 D CA 1.261 55.233 54.000 -0.046 0.000 0.889 143 D CB 0.474 41.239 40.800 -0.059 0.000 0.912 143 D HN 0.472 nan 8.370 nan 0.000 0.524 144 G N 0.066 108.837 108.800 -0.048 0.000 2.131 144 G HA2 -0.129 3.831 3.960 0.001 0.000 0.201 144 G HA3 -0.129 3.831 3.960 0.001 0.000 0.201 144 G C 0.406 175.269 174.900 -0.062 0.000 1.000 144 G CA 0.040 45.113 45.100 -0.045 0.000 0.680 144 G HN 0.562 nan 8.290 nan 0.000 0.514 145 A N -0.050 122.718 122.820 -0.088 0.000 2.425 145 A HA 0.575 4.895 4.320 0.001 0.000 0.249 145 A C 1.080 178.611 177.584 -0.088 0.000 1.084 145 A CA 0.584 52.540 52.037 -0.136 0.000 0.781 145 A CB 0.382 19.266 19.000 -0.194 0.000 1.019 145 A HN 0.187 nan 8.150 nan 0.000 0.490 146 D N -0.515 119.836 120.400 -0.082 0.000 2.348 146 D HA 0.172 4.812 4.640 0.001 0.000 0.211 146 D C -0.315 176.075 176.300 0.149 0.000 0.998 146 D CA 1.505 55.529 54.000 0.041 0.000 0.873 146 D CB 0.075 40.936 40.800 0.102 0.000 0.925 146 D HN 0.662 nan 8.370 nan 0.000 0.524 147 Y N -1.591 118.709 120.300 -0.000 0.000 2.732 147 Y HA 0.406 4.957 4.550 0.001 0.000 0.342 147 Y C -1.663 174.250 175.900 0.022 0.000 1.203 147 Y CA -1.660 56.451 58.100 0.017 0.000 1.092 147 Y CB 0.681 39.163 38.460 0.036 0.000 1.345 147 Y HN -0.237 nan 8.280 nan 0.000 0.458 148 V N -0.593 119.428 119.914 0.177 0.000 2.962 148 V HA 1.029 5.149 4.120 0.001 0.000 0.313 148 V C -0.213 176.027 176.094 0.243 0.000 1.099 148 V CA -0.448 61.890 62.300 0.064 0.000 0.971 148 V CB 1.670 33.483 31.823 -0.017 0.000 1.028 148 V HN 1.618 nan 8.190 nan 0.000 0.430 149 G N 3.653 112.564 108.800 0.186 0.000 2.468 149 G HA2 0.618 4.579 3.960 0.001 0.000 0.320 149 G HA3 0.618 4.579 3.960 0.001 0.000 0.320 149 G C -0.677 174.206 174.900 -0.027 0.000 1.137 149 G CA -0.661 44.521 45.100 0.137 0.000 0.984 149 G HN 0.810 nan 8.290 nan 0.000 0.462 150 L N 2.468 123.669 121.223 -0.037 0.000 2.312 150 L HA 0.852 5.192 4.340 0.001 0.000 0.281 150 L C 0.862 177.688 176.870 -0.073 0.000 1.070 150 L CA -0.319 54.467 54.840 -0.091 0.000 0.805 150 L CB 1.387 43.412 42.059 -0.056 0.000 1.174 150 L HN 0.712 nan 8.230 nan 0.000 0.434 151 G N 3.140 111.909 108.800 -0.052 0.000 2.344 151 G HA2 0.222 4.182 3.960 0.001 0.000 0.282 151 G HA3 0.222 4.182 3.960 0.001 0.000 0.282 151 G C -3.278 171.705 174.900 0.139 0.000 1.281 151 G CA -0.772 44.329 45.100 0.001 0.000 0.877 151 G HN 0.290 nan 8.290 nan 0.000 0.494 152 P HA 0.408 nan 4.420 nan 0.000 0.276 152 P C 0.773 178.041 177.300 -0.053 0.000 1.243 152 P CA -0.281 62.827 63.100 0.012 0.000 0.768 152 P CB 0.806 32.519 31.700 0.022 0.000 0.856 153 I N 2.189 122.667 120.570 -0.154 0.000 2.353 153 I HA -0.110 4.060 4.170 0.001 0.000 0.248 153 I C 0.450 176.308 176.117 -0.432 0.000 1.119 153 I CA 1.324 62.399 61.300 -0.375 0.000 1.417 153 I CB -0.118 37.519 38.000 -0.605 0.000 1.078 153 I HN 0.353 nan 8.210 nan 0.000 0.421 154 Y N 0.041 120.350 120.300 0.015 0.000 2.602 154 Y HA 0.433 4.983 4.550 0.000 0.000 0.342 154 Y C -2.163 173.743 175.900 0.010 0.000 1.029 154 Y CA -2.595 55.513 58.100 0.012 0.000 1.080 154 Y CB 1.017 39.486 38.460 0.015 0.000 1.284 154 Y HN -0.224 nan 8.280 nan 0.000 0.485 163 R N 3.232 123.692 120.500 -0.067 0.000 2.523 163 R HA 0.702 5.042 4.340 0.001 0.000 0.281 163 R C 0.476 176.742 176.300 -0.056 0.000 0.969 163 R CA 0.229 56.269 56.100 -0.101 0.000 1.093 163 R CB -1.200 28.989 30.300 -0.186 0.000 0.917 163 R HN 0.828 nan 8.270 nan 0.000 0.408 164 A N 3.558 126.348 122.820 -0.050 0.000 2.524 164 A HA 0.216 4.536 4.320 0.001 0.000 0.250 164 A C 0.132 177.714 177.584 -0.003 0.000 1.078 164 A CA -0.577 51.448 52.037 -0.020 0.000 0.761 164 A CB 0.183 19.172 19.000 -0.018 0.000 1.012 164 A HN 0.535 nan 8.150 nan 0.000 0.500 165 V N 3.345 123.263 119.914 0.006 0.000 2.694 165 V HA -0.003 4.117 4.120 0.001 0.000 0.306 165 V C 1.385 177.479 176.094 0.001 0.000 1.054 165 V CA 1.463 63.769 62.300 0.010 0.000 1.161 165 V CB 0.693 32.535 31.823 0.031 0.000 0.916 165 V HN 1.080 nan 8.190 nan 0.000 0.490 166 Q N 3.698 123.487 119.800 -0.019 0.000 2.093 166 Q HA 0.376 4.716 4.340 0.001 0.000 0.217 166 Q C 0.764 176.734 176.000 -0.050 0.000 0.785 166 Q CA 0.210 56.000 55.803 -0.021 0.000 1.038 166 Q CB 0.759 29.494 28.738 -0.005 0.000 1.190 166 Q HN 0.980 nan 8.270 nan 0.000 0.468 167 G N 1.812 110.559 108.800 -0.089 0.000 2.602 167 G HA2 -0.398 3.563 3.960 0.001 0.000 0.306 167 G HA3 -0.398 3.563 3.960 0.001 0.000 0.306 167 G C 0.536 175.345 174.900 -0.152 0.000 1.301 167 G CA 1.118 46.142 45.100 -0.128 0.000 0.974 167 G HN 0.876 nan 8.290 nan 0.000 0.547 168 V N -1.651 118.208 119.914 -0.091 0.000 3.121 168 V HA 0.557 4.678 4.120 0.001 0.000 0.344 168 V C 2.052 178.126 176.094 -0.033 0.000 1.390 168 V CA 1.198 63.456 62.300 -0.070 0.000 1.177 168 V CB -0.198 31.597 31.823 -0.047 0.000 1.163 168 V HN 1.681 nan 8.190 nan 0.000 0.484 169 S N 1.363 117.047 115.700 -0.027 0.000 2.356 169 S HA -0.188 4.282 4.470 0.001 0.000 0.223 169 S C 1.824 176.418 174.600 -0.009 0.000 1.032 169 S CA 1.741 59.935 58.200 -0.011 0.000 1.005 169 S CB -0.560 62.636 63.200 -0.006 0.000 0.867 169 S HN 0.616 nan 8.310 nan 0.000 0.449 170 L N 1.879 123.094 121.223 -0.013 0.000 2.046 170 L HA 0.167 4.507 4.340 0.001 0.000 0.208 170 L C 2.253 179.116 176.870 -0.011 0.000 1.077 170 L CA 1.409 56.243 54.840 -0.010 0.000 0.747 170 L CB -0.842 41.211 42.059 -0.011 0.000 0.896 170 L HN 0.405 nan 8.230 nan 0.000 0.432 171 I N -0.461 120.099 120.570 -0.017 0.000 2.264 171 I HA -0.312 3.859 4.170 0.001 0.000 0.248 171 I C 2.361 178.478 176.117 -0.001 0.000 1.111 171 I CA 1.586 62.880 61.300 -0.010 0.000 1.382 171 I CB -0.355 37.635 38.000 -0.016 0.000 1.060 171 I HN 0.405 nan 8.210 nan 0.000 0.418 172 E N 0.620 120.819 120.200 -0.001 0.000 2.158 172 E HA -0.119 4.231 4.350 0.001 0.000 0.191 172 E C 2.343 178.946 176.600 0.005 0.000 0.982 172 E CA 0.979 57.382 56.400 0.005 0.000 0.823 172 E CB -0.057 29.646 29.700 0.006 0.000 0.766 172 E HN 0.496 nan 8.360 nan 0.000 0.468 173 A N 0.803 123.624 122.820 0.003 0.000 1.898 173 A HA -0.117 4.203 4.320 0.001 0.000 0.216 173 A C 2.435 180.021 177.584 0.003 0.000 1.181 173 A CA 0.913 52.952 52.037 0.003 0.000 0.620 173 A CB -0.519 18.482 19.000 0.002 0.000 0.819 173 A HN 0.100 nan 8.150 nan 0.000 0.442 174 V N 0.304 120.219 119.914 0.002 0.000 2.343 174 V HA -0.225 3.895 4.120 0.001 0.000 0.247 174 V C 2.668 178.767 176.094 0.007 0.000 1.051 174 V CA 2.017 64.319 62.300 0.003 0.000 1.036 174 V CB -0.783 31.041 31.823 0.002 0.000 0.654 174 V HN 0.434 nan 8.190 nan 0.000 0.451 175 R N -0.166 120.340 120.500 0.009 0.000 2.148 175 R HA -0.019 4.321 4.340 0.001 0.000 0.223 175 R C 2.261 178.567 176.300 0.011 0.000 1.088 175 R CA 0.924 57.031 56.100 0.012 0.000 0.985 175 R CB -0.780 29.529 30.300 0.015 0.000 0.880 175 R HN 0.454 nan 8.270 nan 0.000 0.451 176 R N 0.915 121.420 120.500 0.009 0.000 2.115 176 R HA -0.030 4.310 4.340 0.001 0.000 0.230 176 R C 1.517 177.821 176.300 0.007 0.000 1.111 176 R CA 1.053 57.158 56.100 0.008 0.000 0.976 176 R CB 0.146 30.451 30.300 0.008 0.000 0.870 176 R HN 0.257 nan 8.270 nan 0.000 0.445 177 Q N -0.915 118.889 119.800 0.006 0.000 2.415 177 Q HA 0.084 4.424 4.340 0.001 0.000 0.206 177 Q C 0.682 176.685 176.000 0.006 0.000 0.946 177 Q CA 0.574 56.380 55.803 0.005 0.000 0.951 177 Q CB 0.897 29.637 28.738 0.003 0.000 1.026 177 Q HN 0.634 nan 8.270 nan 0.000 0.510 178 G N 1.467 110.271 108.800 0.007 0.000 2.184 178 G HA2 -0.296 3.665 3.960 0.001 0.000 0.264 178 G HA3 -0.296 3.665 3.960 0.001 0.000 0.264 178 G C 0.308 175.213 174.900 0.009 0.000 0.975 178 G CA -0.074 45.031 45.100 0.008 0.000 0.642 178 G HN 0.385 nan 8.290 nan 0.000 0.536 179 I N 2.163 122.738 120.570 0.008 0.000 2.598 179 I HA 0.199 4.370 4.170 0.001 0.000 0.284 179 I C 1.596 177.720 176.117 0.013 0.000 1.140 179 I CA 0.885 62.191 61.300 0.009 0.000 1.420 179 I CB 1.117 39.120 38.000 0.006 0.000 1.387 179 I HN 0.272 nan 8.210 nan 0.000 0.553 180 S N 6.055 121.764 115.700 0.015 0.000 2.554 180 S HA 0.246 4.716 4.470 0.001 0.000 0.226 180 S C 0.491 175.107 174.600 0.026 0.000 0.980 180 S CA -0.517 57.694 58.200 0.020 0.000 0.939 180 S CB -0.145 63.065 63.200 0.018 0.000 0.832 180 S HN 0.585 nan 8.310 nan 0.000 0.486 181 I N 3.143 123.729 120.570 0.026 0.000 2.845 181 I HA 0.104 4.275 4.170 0.001 0.000 0.296 181 I C -2.453 173.698 176.117 0.056 0.000 1.216 181 I CA -1.847 59.474 61.300 0.036 0.000 1.438 181 I CB 0.785 38.801 38.000 0.027 0.000 1.342 181 I HN 0.042 nan 8.210 nan 0.000 0.577 182 P HA 0.133 nan 4.420 nan 0.000 0.264 182 P C -1.005 176.372 177.300 0.130 0.000 1.193 182 P CA 0.591 63.749 63.100 0.096 0.000 0.763 182 P CB 0.311 32.082 31.700 0.118 0.000 0.810 183 I N 2.882 123.508 120.570 0.092 0.000 2.545 183 I HA 0.443 4.613 4.170 0.001 0.000 0.292 183 I C -0.473 175.693 176.117 0.081 0.000 1.040 183 I CA -1.000 60.361 61.300 0.100 0.000 1.068 183 I CB 2.397 40.432 38.000 0.058 0.000 1.251 183 I HN 0.050 nan 8.210 nan 0.000 0.424 184 V N 5.184 125.164 119.914 0.110 0.000 2.588 184 V HA 0.777 4.898 4.120 0.001 0.000 0.304 184 V C 0.104 176.227 176.094 0.048 0.000 1.042 184 V CA -0.175 62.170 62.300 0.075 0.000 0.877 184 V CB 1.856 33.740 31.823 0.101 0.000 0.996 184 V HN 0.835 nan 8.190 nan 0.000 0.425 185 G N 5.405 114.215 108.800 0.016 0.000 2.420 185 G HA2 0.646 4.606 3.960 0.001 0.000 0.284 185 G HA3 0.646 4.606 3.960 0.001 0.000 0.284 185 G C -0.974 173.901 174.900 -0.042 0.000 1.177 185 G CA -0.409 44.678 45.100 -0.021 0.000 0.841 185 G HN 0.942 nan 8.290 nan 0.000 0.527 186 I N 0.086 120.618 120.570 -0.063 0.000 2.722 186 I HA 0.662 4.833 4.170 0.001 0.000 0.295 186 I C -0.243 175.844 176.117 -0.050 0.000 1.161 186 I CA -0.269 60.988 61.300 -0.071 0.000 1.032 186 I CB 2.156 40.094 38.000 -0.103 0.000 1.244 186 I HN 1.159 nan 8.210 nan 0.000 0.421 187 G N 4.246 113.038 108.800 -0.013 0.000 3.220 187 G HA2 0.357 4.317 3.960 0.001 0.000 0.636 187 G HA3 0.357 4.317 3.960 0.001 0.000 0.636 187 G C 0.336 175.323 174.900 0.145 0.000 1.226 187 G CA -0.357 44.761 45.100 0.030 0.000 1.177 187 G HN 1.667 nan 8.290 nan 0.000 0.527 188 G N 0.611 109.495 108.800 0.141 0.000 2.361 188 G HA2 -0.229 3.731 3.960 0.001 0.000 0.294 188 G HA3 -0.229 3.731 3.960 0.001 0.000 0.294 188 G C 0.618 175.678 174.900 0.267 0.000 1.004 188 G CA 0.770 45.981 45.100 0.185 0.000 0.870 188 G HN 1.511 nan 8.290 nan 0.000 0.510 189 I N 1.496 122.223 120.570 0.263 0.000 2.416 189 I HA 0.376 4.547 4.170 0.001 0.000 0.288 189 I C 1.146 177.420 176.117 0.261 0.000 1.051 189 I CA 0.304 61.788 61.300 0.307 0.000 1.375 189 I CB 0.912 39.063 38.000 0.252 0.000 1.407 189 I HN 0.320 nan 8.210 nan 0.000 0.516 190 T N 2.330 117.018 114.554 0.222 0.000 2.910 190 T HA 0.337 4.687 4.350 0.001 0.000 0.287 190 T C 0.765 175.538 174.700 0.121 0.000 1.050 190 T CA -0.744 61.493 62.100 0.229 0.000 1.011 190 T CB 1.825 70.715 68.868 0.037 0.000 1.195 190 T HN 0.397 nan 8.240 nan 0.000 0.540 191 I N 0.583 121.031 120.570 -0.203 0.000 2.423 191 I HA -0.088 4.083 4.170 0.001 0.000 0.254 191 I C 1.465 177.415 176.117 -0.278 0.000 1.151 191 I CA 1.596 62.536 61.300 -0.599 0.000 1.421 191 I CB -0.606 37.007 38.000 -0.645 0.000 1.079 191 I HN 0.651 nan 8.210 nan 0.000 0.431 192 D N 0.244 120.541 120.400 -0.172 0.000 2.289 192 D HA -0.056 4.584 4.640 0.001 0.000 0.207 192 D C 1.106 177.322 176.300 -0.138 0.000 0.966 192 D CA 0.956 54.871 54.000 -0.141 0.000 0.868 192 D CB -0.192 40.536 40.800 -0.120 0.000 0.943 192 D HN 0.599 nan 8.370 nan 0.000 0.514 193 N N -0.215 118.404 118.700 -0.135 0.000 2.187 193 N HA 0.159 4.899 4.740 0.001 0.000 0.212 193 N C 1.138 176.687 175.510 0.065 0.000 1.152 193 N CA 0.057 53.022 53.050 -0.141 0.000 0.872 193 N CB 0.190 38.358 38.487 -0.532 0.000 1.025 193 N HN -0.103 nan 8.380 nan 0.000 0.514 194 A N 0.596 123.453 122.820 0.061 0.000 1.968 194 A HA 0.299 4.620 4.320 0.001 0.000 0.217 194 A C 2.352 179.929 177.584 -0.012 0.000 1.169 194 A CA 1.258 53.371 52.037 0.128 0.000 0.638 194 A CB -0.927 18.210 19.000 0.229 0.000 0.812 194 A HN 0.392 nan 8.150 nan 0.000 0.446 195 A N 0.734 123.422 122.820 -0.219 0.000 1.873 195 A HA -0.115 4.205 4.320 0.001 0.000 0.218 195 A C 0.281 177.722 177.584 -0.237 0.000 1.193 195 A CA 2.079 53.806 52.037 -0.517 0.000 0.629 195 A CB -1.840 16.501 19.000 -1.098 0.000 0.826 195 A HN 0.431 nan 8.150 nan 0.000 0.447 196 P HA -0.145 nan 4.420 nan 0.000 0.216 196 P C 1.637 178.949 177.300 0.019 0.000 1.153 196 P CA 1.657 64.755 63.100 -0.004 0.000 0.858 196 P CB -0.201 31.535 31.700 0.059 0.000 0.789 197 V N -0.257 119.678 119.914 0.034 0.000 2.282 197 V HA -0.261 3.859 4.120 0.001 0.000 0.249 197 V C 2.338 178.448 176.094 0.025 0.000 1.057 197 V CA 1.729 64.039 62.300 0.016 0.000 1.032 197 V CB -1.137 30.705 31.823 0.033 0.000 0.645 197 V HN 0.059 nan 8.190 nan 0.000 0.447 198 I N -0.098 120.493 120.570 0.036 0.000 2.163 198 I HA -0.226 3.944 4.170 0.001 0.000 0.240 198 I C 2.644 178.807 176.117 0.076 0.000 1.081 198 I CA 1.580 62.919 61.300 0.066 0.000 1.353 198 I CB -1.427 36.636 38.000 0.104 0.000 1.054 198 I HN 0.443 nan 8.210 nan 0.000 0.407 199 Q N 0.712 120.561 119.800 0.082 0.000 2.181 199 Q HA -0.157 4.184 4.340 0.001 0.000 0.205 199 Q C 2.194 178.231 176.000 0.061 0.000 0.980 199 Q CA 1.763 57.623 55.803 0.096 0.000 0.862 199 Q CB -0.341 28.459 28.738 0.104 0.000 0.905 199 Q HN 0.543 nan 8.270 nan 0.000 0.429 200 A N 0.068 122.913 122.820 0.042 0.000 2.172 200 A HA 0.158 4.479 4.320 0.001 0.000 0.216 200 A C 1.602 179.202 177.584 0.028 0.000 1.154 200 A CA 1.122 53.176 52.037 0.028 0.000 0.701 200 A CB -0.266 18.741 19.000 0.012 0.000 0.789 200 A HN 0.517 nan 8.150 nan 0.000 0.465 201 G N -2.846 105.976 108.800 0.037 0.000 2.192 201 G HA2 0.205 4.166 3.960 0.001 0.000 0.193 201 G HA3 0.205 4.166 3.960 0.001 0.000 0.193 201 G C 0.340 175.260 174.900 0.034 0.000 0.999 201 G CA 0.077 45.198 45.100 0.035 0.000 0.659 201 G HN 1.444 nan 8.290 nan 0.000 0.503 202 A N 0.313 123.153 122.820 0.034 0.000 2.407 202 A HA 0.562 4.883 4.320 0.001 0.000 0.248 202 A C 1.018 178.627 177.584 0.042 0.000 1.082 202 A CA 0.627 52.684 52.037 0.034 0.000 0.785 202 A CB 0.345 19.362 19.000 0.027 0.000 1.020 202 A HN 0.165 nan 8.150 nan 0.000 0.489 203 D N 0.625 121.049 120.400 0.039 0.000 2.349 203 D HA 0.260 4.901 4.640 0.001 0.000 0.215 203 D C 0.780 177.100 176.300 0.032 0.000 1.016 203 D CA 1.494 55.514 54.000 0.034 0.000 0.870 203 D CB 0.467 41.281 40.800 0.023 0.000 0.917 203 D HN 0.766 nan 8.370 nan 0.000 0.524 204 G N -0.086 108.738 108.800 0.039 0.000 2.441 204 G HA2 0.416 4.376 3.960 0.001 0.000 0.294 204 G HA3 0.416 4.376 3.960 0.001 0.000 0.294 204 G C -1.510 173.423 174.900 0.054 0.000 1.393 204 G CA -0.398 44.731 45.100 0.048 0.000 0.796 204 G HN 0.050 nan 8.290 nan 0.000 0.494 205 V N -2.464 117.486 119.914 0.059 0.000 2.823 205 V HA 0.935 5.055 4.120 0.001 0.000 0.312 205 V C -0.168 175.919 176.094 -0.011 0.000 1.072 205 V CA -0.831 61.491 62.300 0.037 0.000 0.937 205 V CB 1.605 33.478 31.823 0.082 0.000 1.013 205 V HN 0.897 nan 8.190 nan 0.000 0.430 206 S N 6.021 121.685 115.700 -0.060 0.000 2.501 206 S HA 0.924 5.394 4.470 0.001 0.000 0.301 206 S C -0.388 174.128 174.600 -0.141 0.000 1.096 206 S CA -0.688 57.421 58.200 -0.152 0.000 1.063 206 S CB 1.384 64.415 63.200 -0.282 0.000 1.042 206 S HN 1.191 nan 8.310 nan 0.000 0.494 207 M N 2.649 122.167 119.600 -0.137 0.000 2.520 207 M HA 0.596 5.077 4.480 0.001 0.000 0.283 207 M C -1.518 174.815 176.300 0.055 0.000 1.237 207 M CA -0.522 54.738 55.300 -0.068 0.000 0.885 207 M CB 0.320 32.813 32.600 -0.178 0.000 1.727 207 M HN 0.590 nan 8.290 nan 0.000 0.468 208 I N 0.596 121.208 120.570 0.070 0.000 4.021 208 I HA 0.085 4.255 4.170 0.001 0.000 0.245 208 I C 2.063 178.317 176.117 0.228 0.000 1.093 208 I CA 1.108 62.472 61.300 0.107 0.000 1.702 208 I CB -0.078 37.901 38.000 -0.036 0.000 1.597 208 I HN 0.898 nan 8.210 nan 0.000 0.443 209 S N 2.098 117.873 115.700 0.125 0.000 2.368 209 S HA -0.151 4.320 4.470 0.001 0.000 0.225 209 S C 2.167 176.847 174.600 0.134 0.000 1.030 209 S CA 1.049 59.321 58.200 0.121 0.000 0.999 209 S CB -0.767 62.478 63.200 0.075 0.000 0.844 209 S HN 0.411 nan 8.310 nan 0.000 0.459 210 A N 1.310 124.215 122.820 0.141 0.000 2.093 210 A HA -0.005 4.315 4.320 0.001 0.000 0.222 210 A C 2.139 179.831 177.584 0.181 0.000 1.162 210 A CA 1.740 53.888 52.037 0.185 0.000 0.655 210 A CB -0.627 18.545 19.000 0.287 0.000 0.805 210 A HN 0.676 nan 8.150 nan 0.000 0.461 211 I N -1.694 118.950 120.570 0.122 0.000 3.673 211 I HA -0.074 4.097 4.170 0.001 0.000 0.281 211 I C 2.574 178.708 176.117 0.029 0.000 1.182 211 I CA 1.020 62.308 61.300 -0.020 0.000 1.391 211 I CB -0.272 37.485 38.000 -0.404 0.000 1.383 211 I HN 0.417 nan 8.210 nan 0.000 0.456 212 S N 0.801 116.654 115.700 0.255 0.000 2.419 212 S HA -0.190 4.281 4.470 0.001 0.000 0.233 212 S C 1.579 176.276 174.600 0.161 0.000 1.016 212 S CA 1.109 59.503 58.200 0.324 0.000 0.974 212 S CB -0.346 63.090 63.200 0.393 0.000 0.786 212 S HN 0.518 nan 8.310 nan 0.000 0.492 213 Q N 0.603 120.475 119.800 0.120 0.000 2.247 213 Q HA 0.492 4.832 4.340 0.001 0.000 0.211 213 Q C 0.586 176.621 176.000 0.058 0.000 0.861 213 Q CA 0.078 55.928 55.803 0.078 0.000 0.949 213 Q CB 0.526 29.305 28.738 0.068 0.000 1.115 213 Q HN 0.669 nan 8.270 nan 0.000 0.507 214 A N 1.383 124.237 122.820 0.056 0.000 2.466 214 A HA -0.017 4.304 4.320 0.001 0.000 0.238 214 A C 0.815 178.416 177.584 0.028 0.000 1.074 214 A CA -0.044 52.016 52.037 0.039 0.000 0.774 214 A CB 0.382 19.403 19.000 0.035 0.000 1.015 214 A HN 0.251 nan 8.150 nan 0.000 0.498 215 E N -0.196 120.015 120.200 0.019 0.000 2.285 215 E HA -0.070 4.281 4.350 0.001 0.000 0.194 215 E C -0.466 176.141 176.600 0.011 0.000 0.997 215 E CA 0.694 57.103 56.400 0.015 0.000 0.845 215 E CB 0.284 29.990 29.700 0.010 0.000 0.782 215 E HN 0.625 nan 8.360 nan 0.000 0.491 216 D N -0.240 120.164 120.400 0.008 0.000 2.443 216 D HA 0.132 4.772 4.640 0.001 0.000 0.281 216 D C -2.170 174.127 176.300 -0.004 0.000 1.210 216 D CA -2.284 51.718 54.000 0.002 0.000 0.875 216 D CB 1.101 41.901 40.800 0.000 0.000 1.125 216 D HN -0.219 nan 8.370 nan 0.000 0.503 217 P HA -0.151 nan 4.420 nan 0.000 0.216 217 P C 1.266 178.527 177.300 -0.065 0.000 1.153 217 P CA 0.899 63.967 63.100 -0.053 0.000 0.858 217 P CB 0.506 32.170 31.700 -0.059 0.000 0.789 218 E N -0.119 120.059 120.200 -0.038 0.000 2.051 218 E HA -0.176 4.174 4.350 0.001 0.000 0.192 218 E C 1.929 178.522 176.600 -0.012 0.000 0.991 218 E CA 1.917 58.300 56.400 -0.028 0.000 0.799 218 E CB -0.239 29.453 29.700 -0.013 0.000 0.748 218 E HN 0.265 nan 8.360 nan 0.000 0.449 219 S N 0.082 115.779 115.700 -0.005 0.000 2.428 219 S HA 0.038 4.508 4.470 0.001 0.000 0.230 219 S C 2.128 176.735 174.600 0.012 0.000 1.014 219 S CA 0.699 58.900 58.200 0.001 0.000 0.957 219 S CB 0.064 63.262 63.200 -0.003 0.000 0.784 219 S HN 0.358 nan 8.310 nan 0.000 0.499 220 A N 2.096 124.929 122.820 0.021 0.000 1.898 220 A HA 0.369 4.689 4.320 0.001 0.000 0.216 220 A C 2.504 180.198 177.584 0.184 0.000 1.181 220 A CA 1.539 53.619 52.037 0.072 0.000 0.620 220 A CB -1.384 17.664 19.000 0.080 0.000 0.819 220 A HN 0.818 nan 8.150 nan 0.000 0.442 221 A N -0.362 122.514 122.820 0.093 0.000 1.969 221 A HA -0.100 4.221 4.320 0.001 0.000 0.218 221 A C 2.206 179.867 177.584 0.128 0.000 1.169 221 A CA 1.589 53.685 52.037 0.099 0.000 0.635 221 A CB -0.435 18.532 19.000 -0.055 0.000 0.810 221 A HN 0.563 nan 8.150 nan 0.000 0.445 222 R N -0.455 120.088 120.500 0.071 0.000 2.092 222 R HA -0.147 4.194 4.340 0.001 0.000 0.231 222 R C 2.080 178.414 176.300 0.056 0.000 1.119 222 R CA 1.815 57.948 56.100 0.054 0.000 0.970 222 R CB -0.167 30.148 30.300 0.026 0.000 0.864 222 R HN 0.306 nan 8.270 nan 0.000 0.440 223 K N 0.023 120.441 120.400 0.031 0.000 2.025 223 K HA -0.083 4.237 4.320 0.001 0.000 0.207 223 K C 1.658 178.238 176.600 -0.034 0.000 1.049 223 K CA 1.666 57.929 56.287 -0.040 0.000 0.933 223 K CB -0.419 32.002 32.500 -0.133 0.000 0.714 223 K HN 0.134 nan 8.250 nan 0.000 0.438 224 F N 0.460 120.415 119.950 0.008 0.000 2.095 224 F HA -0.207 4.321 4.527 0.000 0.000 0.298 224 F C 2.466 178.287 175.800 0.035 0.000 1.104 224 F CA 1.597 59.610 58.000 0.022 0.000 1.232 224 F CB -0.268 38.743 39.000 0.017 0.000 0.987 224 F HN 0.020 nan 8.300 nan 0.000 0.475 225 R N 0.988 121.621 120.500 0.221 0.000 2.103 225 R HA -0.186 4.155 4.340 0.001 0.000 0.242 225 R C 1.891 178.254 176.300 0.105 0.000 1.142 225 R CA 2.012 58.194 56.100 0.138 0.000 0.960 225 R CB -0.624 29.733 30.300 0.096 0.000 0.858 225 R HN 0.392 nan 8.270 nan 0.000 0.439 226 E N -0.337 119.911 120.200 0.080 0.000 2.047 226 E HA -0.149 4.201 4.350 0.001 0.000 0.191 226 E C 1.943 178.592 176.600 0.083 0.000 0.987 226 E CA 0.975 57.411 56.400 0.060 0.000 0.799 226 E CB -0.117 29.603 29.700 0.034 0.000 0.752 226 E HN 0.293 nan 8.360 nan 0.000 0.449 227 E N 0.813 121.068 120.200 0.092 0.000 2.031 227 E HA -0.174 4.176 4.350 0.001 0.000 0.193 227 E C 2.192 178.937 176.600 0.241 0.000 0.994 227 E CA 0.779 57.274 56.400 0.158 0.000 0.800 227 E CB -0.125 29.615 29.700 0.067 0.000 0.752 227 E HN 0.224 nan 8.360 nan 0.000 0.447 228 I N 1.355 122.042 120.570 0.196 0.000 2.208 228 I HA -0.265 3.905 4.170 0.001 0.000 0.245 228 I C 2.428 178.644 176.117 0.165 0.000 1.097 228 I CA 1.306 62.723 61.300 0.196 0.000 1.363 228 I CB -1.126 36.981 38.000 0.179 0.000 1.051 228 I HN 0.198 nan 8.210 nan 0.000 0.413 229 Q N -0.092 119.780 119.800 0.121 0.000 2.124 229 Q HA -0.166 4.174 4.340 0.001 0.000 0.202 229 Q C 2.202 178.238 176.000 0.060 0.000 0.977 229 Q CA 2.026 57.876 55.803 0.079 0.000 0.850 229 Q CB -0.126 28.646 28.738 0.057 0.000 0.901 229 Q HN 0.486 nan 8.270 nan 0.000 0.429 230 T N -0.104 114.487 114.554 0.061 0.000 2.708 230 T HA -0.164 4.187 4.350 0.001 0.000 0.266 230 T C 1.345 175.973 174.700 -0.120 0.000 1.037 230 T CA 1.261 63.338 62.100 -0.038 0.000 1.146 230 T CB -0.309 68.521 68.868 -0.062 0.000 0.865 230 T HN 0.316 nan 8.240 nan 0.000 0.435 231 Y N 1.222 121.538 120.300 0.027 0.000 2.395 231 Y HA 0.097 4.648 4.550 0.002 0.000 0.293 231 Y C 2.404 178.321 175.900 0.030 0.000 1.123 231 Y CA 0.636 58.754 58.100 0.029 0.000 1.227 231 Y CB -0.070 38.412 38.460 0.037 0.000 1.012 231 Y HN 0.117 nan 8.280 nan 0.000 0.552 232 K N -0.878 119.608 120.400 0.143 0.000 2.148 232 K HA -0.099 4.222 4.320 0.001 0.000 0.204 232 K C 1.922 178.550 176.600 0.047 0.000 1.050 232 K CA 1.624 57.967 56.287 0.092 0.000 0.942 232 K CB -0.229 32.318 32.500 0.078 0.000 0.724 232 K HN 0.182 nan 8.250 nan 0.000 0.446 233 T N 0.490 115.055 114.554 0.018 0.000 2.812 233 T HA -0.033 4.317 4.350 0.001 0.000 0.264 233 T C 1.033 175.720 174.700 -0.022 0.000 1.042 233 T CA 1.161 63.257 62.100 -0.006 0.000 1.140 233 T CB -0.067 68.787 68.868 -0.022 0.000 0.870 233 T HN 0.365 nan 8.240 nan 0.000 0.445 234 G N 0.000 108.768 108.800 -0.054 0.000 5.446 234 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 234 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 234 G CA 0.000 45.061 45.100 -0.066 0.000 0.502 234 G HN 0.000 nan 8.290 nan 0.000 0.925