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 1nm3_1_A DATA FIRST_RESID 3 DATA SEQUENCE SXEGKKVPQV TFRTRQGDKW VDVTTSELFD NKTVIVFSLP GAFTPTCSSS DATA SEQUENCE HLPRYNELAP VFKKYGVDDI LVVSVNDTFV XNAWKEDEKS ENISFIPDGN DATA SEQUENCE GEFTEGXGXL VGKEDLGFGK RSWRYSXLVK NGVVEKXFIE PNEPGDPFKV DATA SEQUENCE SDADTXLKYL APQHQVQESI SIFTKPGCPF CAKAKQLLHD KGLSFEEIIL DATA SEQUENCE GHDATIVSVR AVSGRTTVPQ VFIGGKHIGG SDDLEKY 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.540 174.600 -0.101 0.000 1.055 3 S CA 0.000 58.142 58.200 -0.097 0.000 1.107 3 S CB 0.000 63.147 63.200 -0.089 0.000 0.593 6 G N 2.483 111.263 108.800 -0.034 0.000 2.179 6 G HA2 -0.308 3.649 3.960 -0.006 0.000 0.260 6 G HA3 -0.308 3.649 3.960 -0.006 0.000 0.260 6 G C 0.068 174.950 174.900 -0.030 0.000 0.977 6 G CA 0.734 45.820 45.100 -0.023 0.000 0.641 6 G HN 0.291 nan 8.290 nan 0.000 0.533 7 K N 0.144 120.515 120.400 -0.048 0.000 2.185 7 K HA 0.532 4.849 4.320 -0.006 0.000 0.240 7 K C 0.180 176.742 176.600 -0.063 0.000 0.983 7 K CA -0.847 55.407 56.287 -0.056 0.000 0.873 7 K CB 1.346 33.802 32.500 -0.073 0.000 1.118 7 K HN 0.049 nan 8.250 nan 0.000 0.441 8 K N 1.271 121.635 120.400 -0.060 0.000 2.322 8 K HA 0.118 4.434 4.320 -0.006 0.000 0.283 8 K C -0.151 176.389 176.600 -0.100 0.000 1.042 8 K CA -0.340 55.909 56.287 -0.063 0.000 0.958 8 K CB 1.295 33.773 32.500 -0.037 0.000 0.984 8 K HN 0.239 nan 8.250 nan 0.000 0.473 9 V N 5.325 125.156 119.914 -0.137 0.000 2.872 9 V HA -0.002 4.114 4.120 -0.006 0.000 0.307 9 V C -1.972 174.062 176.094 -0.098 0.000 1.072 9 V CA -1.313 60.875 62.300 -0.187 0.000 1.148 9 V CB 0.605 32.217 31.823 -0.353 0.000 0.954 9 V HN 0.671 nan 8.190 nan 0.000 0.490 10 P HA 0.057 nan 4.420 nan 0.000 0.267 10 P C -0.895 176.453 177.300 0.080 0.000 1.200 10 P CA 0.117 63.178 63.100 -0.065 0.000 0.772 10 P CB 0.229 31.822 31.700 -0.179 0.000 0.855 11 Q N 1.631 121.452 119.800 0.035 0.000 2.389 11 Q HA 0.290 4.626 4.340 -0.006 0.000 0.244 11 Q C -0.723 175.279 176.000 0.004 0.000 1.056 11 Q CA -0.062 55.764 55.803 0.039 0.000 0.908 11 Q CB 0.648 29.393 28.738 0.012 0.000 1.273 11 Q HN 0.217 nan 8.270 nan 0.000 0.471 12 V N 1.952 121.850 119.914 -0.027 0.000 2.876 12 V HA 0.439 4.555 4.120 -0.006 0.000 0.312 12 V C -0.163 175.693 176.094 -0.397 0.000 1.085 12 V CA -0.752 61.407 62.300 -0.236 0.000 0.945 12 V CB 2.482 34.090 31.823 -0.359 0.000 1.017 12 V HN 0.583 nan 8.190 nan 0.000 0.428 13 T N 4.154 118.475 114.554 -0.389 0.000 2.791 13 T HA 0.616 4.963 4.350 -0.006 0.000 0.288 13 T C -0.688 173.821 174.700 -0.319 0.000 0.999 13 T CA -0.043 61.898 62.100 -0.265 0.000 0.952 13 T CB 0.314 69.122 68.868 -0.101 0.000 0.938 13 T HN 0.304 nan 8.240 nan 0.000 0.444 14 F N 2.136 122.110 119.950 0.040 0.000 2.404 14 F HA 0.507 5.031 4.527 -0.005 0.000 0.345 14 F C 1.015 176.858 175.800 0.072 0.000 1.110 14 F CA -1.132 56.895 58.000 0.046 0.000 1.130 14 F CB 0.872 39.878 39.000 0.009 0.000 1.129 14 F HN 0.174 nan 8.300 nan 0.000 0.500 15 R N 1.915 122.589 120.500 0.290 0.000 2.248 15 R HA 0.263 4.599 4.340 -0.006 0.000 0.337 15 R C 0.005 176.530 176.300 0.374 0.000 1.106 15 R CA -0.252 56.033 56.100 0.309 0.000 0.959 15 R CB 0.301 30.742 30.300 0.235 0.000 1.075 15 R HN 0.760 nan 8.270 nan 0.000 0.480 16 T N -0.395 114.322 114.554 0.271 0.000 2.937 16 T HA 0.595 4.942 4.350 -0.006 0.000 0.283 16 T C -0.079 174.535 174.700 -0.144 0.000 1.012 16 T CA -0.964 61.169 62.100 0.055 0.000 0.997 16 T CB 1.660 70.526 68.868 -0.004 0.000 1.136 16 T HN 0.180 nan 8.240 nan 0.000 0.551 17 R N 0.938 121.197 120.500 -0.402 0.000 2.621 17 R HA 0.402 4.738 4.340 -0.006 0.000 0.292 17 R C -1.144 174.926 176.300 -0.383 0.000 0.969 17 R CA -0.522 55.204 56.100 -0.623 0.000 0.887 17 R CB 2.124 31.779 30.300 -1.076 0.000 1.180 17 R HN 0.799 nan 8.270 nan 0.000 0.450 18 Q N 1.161 120.781 119.800 -0.301 0.000 2.616 18 Q HA 0.379 4.715 4.340 -0.006 0.000 0.250 18 Q C 0.260 176.151 176.000 -0.180 0.000 0.991 18 Q CA -0.020 55.663 55.803 -0.200 0.000 0.707 18 Q CB 1.933 30.593 28.738 -0.131 0.000 1.247 18 Q HN 1.002 nan 8.270 nan 0.000 0.491 19 G N 2.983 111.675 108.800 -0.182 0.000 2.536 19 G HA2 -0.381 3.576 3.960 -0.006 0.000 0.277 19 G HA3 -0.381 3.576 3.960 -0.006 0.000 0.277 19 G C 0.123 174.932 174.900 -0.151 0.000 1.155 19 G CA 0.419 45.439 45.100 -0.133 0.000 0.960 19 G HN 0.758 nan 8.290 nan 0.000 0.544 20 D N 0.923 121.260 120.400 -0.107 0.000 2.388 20 D HA 0.357 4.994 4.640 -0.006 0.000 0.221 20 D C 0.635 176.873 176.300 -0.104 0.000 1.133 20 D CA 0.808 54.756 54.000 -0.087 0.000 0.831 20 D CB 0.024 40.809 40.800 -0.024 0.000 0.962 20 D HN 0.892 nan 8.370 nan 0.000 0.502 21 K N -0.685 119.623 120.400 -0.153 0.000 2.371 21 K HA 0.472 4.789 4.320 -0.006 0.000 0.251 21 K C -1.288 175.219 176.600 -0.156 0.000 0.934 21 K CA -0.983 55.252 56.287 -0.088 0.000 0.798 21 K CB 1.134 33.630 32.500 -0.006 0.000 1.204 21 K HN -0.089 nan 8.250 nan 0.000 0.427 22 W N 2.165 123.461 121.300 -0.007 0.000 2.272 22 W HA 0.416 5.073 4.660 -0.004 0.000 0.318 22 W C -0.667 175.844 176.519 -0.013 0.000 1.255 22 W CA -0.346 56.991 57.345 -0.014 0.000 1.200 22 W CB 1.504 30.971 29.460 0.011 0.000 1.170 22 W HN 0.171 nan 8.180 nan 0.000 0.549 23 V N 3.753 123.797 119.914 0.216 0.000 2.524 23 V HA 0.123 4.240 4.120 -0.006 0.000 0.297 23 V C -0.802 175.377 176.094 0.142 0.000 1.035 23 V CA -1.077 61.300 62.300 0.128 0.000 0.867 23 V CB 1.522 33.371 31.823 0.043 0.000 1.004 23 V HN 0.318 nan 8.190 nan 0.000 0.426 24 D N 3.371 123.845 120.400 0.122 0.000 2.317 24 D HA 0.378 5.014 4.640 -0.006 0.000 0.252 24 D C -0.241 176.115 176.300 0.093 0.000 1.174 24 D CA 0.185 54.251 54.000 0.111 0.000 0.866 24 D CB 1.889 42.733 40.800 0.072 0.000 1.127 24 D HN 0.259 nan 8.370 nan 0.000 0.467 25 V N 3.162 123.154 119.914 0.130 0.000 2.357 25 V HA 0.298 4.415 4.120 -0.006 0.000 0.284 25 V C 0.676 176.861 176.094 0.152 0.000 1.018 25 V CA -0.729 61.646 62.300 0.125 0.000 0.841 25 V CB 1.337 33.238 31.823 0.130 0.000 0.991 25 V HN 0.653 nan 8.190 nan 0.000 0.437 26 T N 0.555 115.161 114.554 0.086 0.000 2.913 26 T HA 0.164 4.511 4.350 -0.006 0.000 0.287 26 T C 1.249 176.013 174.700 0.108 0.000 1.008 26 T CA 0.215 62.349 62.100 0.056 0.000 1.067 26 T CB 1.559 70.449 68.868 0.037 0.000 0.996 26 T HN 0.516 nan 8.240 nan 0.000 0.513 27 T N 1.205 115.823 114.554 0.106 0.000 2.759 27 T HA -0.157 4.190 4.350 -0.006 0.000 0.269 27 T C 2.172 177.064 174.700 0.320 0.000 1.042 27 T CA 2.232 64.496 62.100 0.274 0.000 1.140 27 T CB -0.913 68.107 68.868 0.253 0.000 0.864 27 T HN 0.874 nan 8.240 nan 0.000 0.455 28 S N 0.724 116.536 115.700 0.186 0.000 2.355 28 S HA -0.116 4.350 4.470 -0.006 0.000 0.222 28 S C 2.027 176.699 174.600 0.119 0.000 1.031 28 S CA 1.544 59.840 58.200 0.160 0.000 0.993 28 S CB -0.683 62.574 63.200 0.096 0.000 0.859 28 S HN 0.715 nan 8.310 nan 0.000 0.453 29 E N 1.267 121.512 120.200 0.075 0.000 2.097 29 E HA -0.187 4.160 4.350 -0.006 0.000 0.196 29 E C 2.068 178.658 176.600 -0.017 0.000 1.000 29 E CA 1.630 58.048 56.400 0.030 0.000 0.804 29 E CB -0.295 29.419 29.700 0.023 0.000 0.740 29 E HN 0.653 nan 8.360 nan 0.000 0.454 30 L N -0.854 120.332 121.223 -0.062 0.000 2.044 30 L HA -0.101 4.236 4.340 -0.006 0.000 0.205 30 L C 2.261 178.890 176.870 -0.402 0.000 1.075 30 L CA 1.033 55.689 54.840 -0.307 0.000 0.747 30 L CB -0.317 41.413 42.059 -0.549 0.000 0.903 30 L HN 0.146 nan 8.230 nan 0.000 0.435 31 F N -1.177 118.800 119.950 0.045 0.000 2.505 31 F HA 0.059 4.583 4.527 -0.004 0.000 0.289 31 F C 0.770 176.601 175.800 0.052 0.000 1.101 31 F CA -0.673 57.360 58.000 0.056 0.000 1.446 31 F CB -0.162 38.890 39.000 0.086 0.000 1.123 31 F HN -0.090 nan 8.300 nan 0.000 0.564 32 D N 1.896 122.424 120.400 0.214 0.000 2.583 32 D HA -0.089 4.548 4.640 -0.006 0.000 0.232 32 D C 0.418 176.776 176.300 0.098 0.000 1.128 32 D CA 0.649 54.731 54.000 0.136 0.000 0.859 32 D CB -0.051 40.808 40.800 0.099 0.000 1.169 32 D HN 0.136 nan 8.370 nan 0.000 0.481 33 N N 1.132 119.885 118.700 0.089 0.000 2.696 33 N HA -0.252 4.485 4.740 -0.006 0.000 0.249 33 N C -0.323 175.228 175.510 0.069 0.000 1.090 33 N CA 1.121 54.213 53.050 0.070 0.000 0.716 33 N CB -0.606 37.912 38.487 0.052 0.000 1.020 33 N HN 0.538 nan 8.380 nan 0.000 0.548 34 K N -0.674 119.781 120.400 0.091 0.000 2.508 34 K HA 0.371 4.687 4.320 -0.006 0.000 0.260 34 K C -0.824 175.844 176.600 0.113 0.000 0.949 34 K CA -0.429 55.906 56.287 0.080 0.000 0.834 34 K CB 1.680 34.207 32.500 0.045 0.000 1.365 34 K HN -0.161 nan 8.250 nan 0.000 0.437 35 T N 1.929 116.542 114.554 0.099 0.000 2.753 35 T HA 0.374 4.721 4.350 -0.006 0.000 0.297 35 T C -0.854 173.912 174.700 0.111 0.000 0.981 35 T CA -0.479 61.694 62.100 0.121 0.000 0.956 35 T CB 0.534 69.470 68.868 0.113 0.000 0.936 35 T HN 0.149 nan 8.240 nan 0.000 0.463 36 V N 5.192 125.200 119.914 0.155 0.000 2.680 36 V HA 0.543 4.659 4.120 -0.006 0.000 0.309 36 V C -0.083 176.096 176.094 0.141 0.000 1.052 36 V CA -0.992 61.377 62.300 0.115 0.000 0.908 36 V CB 2.136 34.005 31.823 0.077 0.000 1.001 36 V HN 0.777 nan 8.190 nan 0.000 0.431 37 I N 3.681 124.280 120.570 0.048 0.000 2.392 37 I HA 0.599 4.765 4.170 -0.006 0.000 0.295 37 I C -0.778 175.355 176.117 0.026 0.000 0.985 37 I CA -0.604 60.712 61.300 0.027 0.000 1.221 37 I CB 1.922 39.838 38.000 -0.141 0.000 1.366 37 I HN 0.295 nan 8.210 nan 0.000 0.467 38 V N 6.607 126.570 119.914 0.082 0.000 2.841 38 V HA 0.523 4.639 4.120 -0.006 0.000 0.310 38 V C -0.983 175.096 176.094 -0.025 0.000 1.090 38 V CA -0.719 61.577 62.300 -0.008 0.000 0.930 38 V CB 1.965 33.881 31.823 0.155 0.000 1.014 38 V HN 0.589 nan 8.190 nan 0.000 0.425 39 F N 0.795 120.499 119.950 -0.410 0.000 2.607 39 F HA 0.804 5.327 4.527 -0.007 0.000 0.322 39 F C -0.439 175.046 175.800 -0.525 0.000 1.176 39 F CA -0.612 57.094 58.000 -0.489 0.000 0.977 39 F CB 1.499 40.126 39.000 -0.622 0.000 1.242 39 F HN 0.276 nan 8.300 nan 0.000 0.465 40 S N 4.102 119.458 115.700 -0.574 0.000 2.585 40 S HA 0.783 5.250 4.470 -0.006 0.000 0.277 40 S C -0.475 174.017 174.600 -0.181 0.000 1.241 40 S CA -0.637 57.298 58.200 -0.442 0.000 1.041 40 S CB 1.116 64.037 63.200 -0.466 0.000 0.987 40 S HN 0.614 nan 8.310 nan 0.000 0.512 41 L N 3.680 124.827 121.223 -0.126 0.000 2.341 41 L HA 0.445 4.782 4.340 -0.006 0.000 0.267 41 L C -1.489 175.373 176.870 -0.015 0.000 1.009 41 L CA -2.265 52.551 54.840 -0.040 0.000 0.819 41 L CB 2.033 44.074 42.059 -0.029 0.000 1.323 41 L HN 0.424 nan 8.230 nan 0.000 0.425 42 P HA -0.047 nan 4.420 nan 0.000 0.217 42 P C 0.410 177.748 177.300 0.063 0.000 1.150 42 P CA 0.890 64.044 63.100 0.090 0.000 0.832 42 P CB 0.584 32.358 31.700 0.123 0.000 0.787 43 G N -1.619 107.143 108.800 -0.063 0.000 2.489 43 G HA2 0.505 4.461 3.960 -0.006 0.000 0.291 43 G HA3 0.505 4.461 3.960 -0.006 0.000 0.291 43 G C -1.670 172.917 174.900 -0.521 0.000 1.487 43 G CA -0.166 44.788 45.100 -0.244 0.000 0.795 43 G HN 0.194 nan 8.290 nan 0.000 0.513 44 A N -0.330 122.056 122.820 -0.723 0.000 2.371 44 A HA 0.742 5.058 4.320 -0.006 0.000 0.257 44 A C 0.274 177.243 177.584 -1.026 0.000 1.089 44 A CA 0.095 51.220 52.037 -1.520 0.000 0.794 44 A CB -0.372 18.012 19.000 -1.026 0.000 1.029 44 A HN 1.751 nan 8.150 nan 0.000 0.488 45 F N -0.452 118.581 119.950 -1.528 0.000 3.006 45 F HA -0.194 4.329 4.527 -0.005 0.000 0.318 45 F C 0.861 176.530 175.800 -0.218 0.000 0.936 45 F CA 1.141 58.829 58.000 -0.519 0.000 1.151 45 F CB -2.067 36.750 39.000 -0.305 0.000 1.212 45 F HN 0.917 nan 8.300 nan 0.000 0.687 46 T N -3.873 110.665 114.554 -0.026 0.000 2.903 46 T HA 0.620 4.966 4.350 -0.006 0.000 0.299 46 T C -1.776 173.004 174.700 0.133 0.000 1.093 46 T CA -1.966 60.177 62.100 0.073 0.000 1.002 46 T CB 2.884 71.780 68.868 0.047 0.000 1.127 46 T HN -0.272 nan 8.240 nan 0.000 0.488 47 P HA -0.151 nan 4.420 nan 0.000 0.203 47 P C 1.627 178.990 177.300 0.104 0.000 1.087 47 P CA 1.761 64.928 63.100 0.111 0.000 0.952 47 P CB -0.375 31.379 31.700 0.089 0.000 0.758 48 T N -1.688 112.909 114.554 0.071 0.000 2.977 48 T HA -0.123 4.223 4.350 -0.006 0.000 0.271 48 T C 1.714 176.417 174.700 0.005 0.000 1.105 48 T CA 1.141 63.269 62.100 0.046 0.000 1.116 48 T CB -1.188 67.678 68.868 -0.002 0.000 0.878 48 T HN 0.209 nan 8.240 nan 0.000 0.509 49 C N 0.814 120.148 119.300 0.057 0.000 2.492 49 C HA 0.113 4.570 4.460 -0.006 0.000 0.279 49 C C 2.918 178.053 174.990 0.241 0.000 1.335 49 C CA 0.144 59.237 59.018 0.125 0.000 1.734 49 C CB -0.765 27.060 27.740 0.142 0.000 2.027 49 C HN 0.442 nan 8.230 nan 0.000 0.496 50 S N 0.530 116.389 115.700 0.266 0.000 2.535 50 S HA 0.002 4.469 4.470 -0.006 0.000 0.214 50 S C 1.879 176.577 174.600 0.162 0.000 0.980 50 S CA 0.258 58.610 58.200 0.253 0.000 0.907 50 S CB -0.089 63.306 63.200 0.326 0.000 0.790 50 S HN 0.579 nan 8.310 nan 0.000 0.510 51 S N 2.129 117.921 115.700 0.153 0.000 2.354 51 S HA -0.110 4.357 4.470 -0.006 0.000 0.219 51 S C 2.079 176.761 174.600 0.136 0.000 1.035 51 S CA 1.902 60.182 58.200 0.134 0.000 1.037 51 S CB -0.108 63.176 63.200 0.141 0.000 0.956 51 S HN 0.751 nan 8.310 nan 0.000 0.428 52 S N -1.818 114.002 115.700 0.199 0.000 2.699 52 S HA 0.161 4.628 4.470 -0.006 0.000 0.277 52 S C 1.289 176.058 174.600 0.281 0.000 1.062 52 S CA 0.189 58.506 58.200 0.195 0.000 1.116 52 S CB -0.647 62.656 63.200 0.171 0.000 0.977 52 S HN 0.408 nan 8.310 nan 0.000 0.498 53 H N 2.205 121.417 119.070 0.238 0.000 2.325 53 H HA -0.019 4.534 4.556 -0.006 0.000 0.293 53 H C 1.807 177.174 175.328 0.064 0.000 1.106 53 H CA 2.236 58.375 56.048 0.151 0.000 1.247 53 H CB -0.474 29.078 29.762 -0.351 0.000 1.359 53 H HN 0.403 nan 8.280 nan 0.000 0.488 54 L N 0.180 121.480 121.223 0.129 0.000 2.102 54 L HA 0.105 4.441 4.340 -0.006 0.000 0.202 54 L C -0.819 176.092 176.870 0.069 0.000 1.076 54 L CA 1.014 55.897 54.840 0.071 0.000 0.761 54 L CB -1.097 40.972 42.059 0.017 0.000 0.921 54 L HN 0.152 nan 8.230 nan 0.000 0.444 55 P HA -0.181 nan 4.420 nan 0.000 0.214 55 P C 1.473 178.783 177.300 0.018 0.000 1.163 55 P CA 1.307 64.422 63.100 0.025 0.000 0.883 55 P CB -0.065 31.646 31.700 0.018 0.000 0.788 56 R N -1.176 119.328 120.500 0.007 0.000 2.117 56 R HA -0.198 4.138 4.340 -0.006 0.000 0.243 56 R C 2.145 178.384 176.300 -0.101 0.000 1.143 56 R CA 1.769 57.828 56.100 -0.069 0.000 0.968 56 R CB -1.492 28.750 30.300 -0.097 0.000 0.863 56 R HN 0.222 nan 8.270 nan 0.000 0.444 57 Y N -0.703 119.553 120.300 -0.072 0.000 2.286 57 Y HA -0.050 4.495 4.550 -0.007 0.000 0.293 57 Y C 2.149 178.089 175.900 0.067 0.000 1.124 57 Y CA 1.589 59.674 58.100 -0.025 0.000 1.178 57 Y CB -0.227 38.073 38.460 -0.267 0.000 1.010 57 Y HN 0.245 nan 8.280 nan 0.000 0.536 58 N N 0.470 119.275 118.700 0.176 0.000 2.244 58 N HA -0.200 4.536 4.740 -0.006 0.000 0.183 58 N C 1.745 177.290 175.510 0.058 0.000 1.016 58 N CA 1.440 54.558 53.050 0.113 0.000 0.866 58 N CB -0.125 38.399 38.487 0.062 0.000 0.980 58 N HN 0.451 nan 8.380 nan 0.000 0.430 59 E N -0.196 120.012 120.200 0.013 0.000 2.072 59 E HA -0.078 4.269 4.350 -0.006 0.000 0.191 59 E C 1.283 177.839 176.600 -0.073 0.000 0.985 59 E CA 0.807 57.181 56.400 -0.043 0.000 0.801 59 E CB -0.035 29.617 29.700 -0.079 0.000 0.750 59 E HN 0.412 nan 8.360 nan 0.000 0.452 60 L N 0.346 121.516 121.223 -0.088 0.000 2.591 60 L HA 0.203 4.539 4.340 -0.006 0.000 0.228 60 L C 2.261 179.025 176.870 -0.177 0.000 1.133 60 L CA 0.154 54.842 54.840 -0.252 0.000 0.880 60 L CB -0.034 41.745 42.059 -0.467 0.000 1.033 60 L HN 0.180 nan 8.230 nan 0.000 0.450 61 A N 1.444 124.333 122.820 0.115 0.000 1.892 61 A HA -0.133 4.184 4.320 -0.006 0.000 0.218 61 A C -0.089 177.573 177.584 0.129 0.000 1.188 61 A CA 1.644 53.837 52.037 0.260 0.000 0.631 61 A CB -1.570 17.547 19.000 0.195 0.000 0.822 61 A HN 0.266 nan 8.150 nan 0.000 0.447 62 P HA -0.114 nan 4.420 nan 0.000 0.216 62 P C 1.572 178.857 177.300 -0.024 0.000 1.150 62 P CA 1.452 64.553 63.100 0.001 0.000 0.837 62 P CB -0.124 31.560 31.700 -0.027 0.000 0.786 63 V N -1.516 118.331 119.914 -0.112 0.000 2.358 63 V HA -0.220 3.896 4.120 -0.006 0.000 0.246 63 V C 2.115 178.213 176.094 0.005 0.000 1.047 63 V CA 1.714 63.928 62.300 -0.143 0.000 1.035 63 V CB -1.460 30.155 31.823 -0.347 0.000 0.658 63 V HN 0.036 nan 8.190 nan 0.000 0.452 64 F N 0.271 120.286 119.950 0.109 0.000 2.171 64 F HA -0.149 4.375 4.527 -0.006 0.000 0.300 64 F C 2.539 178.423 175.800 0.139 0.000 1.090 64 F CA 1.142 59.230 58.000 0.146 0.000 1.293 64 F CB -0.280 38.788 39.000 0.113 0.000 1.013 64 F HN 0.043 nan 8.300 nan 0.000 0.486 65 K N 0.918 121.469 120.400 0.251 0.000 2.057 65 K HA -0.144 4.172 4.320 -0.006 0.000 0.207 65 K C 1.749 178.400 176.600 0.085 0.000 1.049 65 K CA 1.271 57.644 56.287 0.145 0.000 0.931 65 K CB -0.614 31.939 32.500 0.089 0.000 0.714 65 K HN 0.282 nan 8.250 nan 0.000 0.440 66 K N -0.191 120.222 120.400 0.023 0.000 2.280 66 K HA -0.128 4.188 4.320 -0.006 0.000 0.202 66 K C 1.235 177.721 176.600 -0.189 0.000 1.047 66 K CA 1.117 57.335 56.287 -0.116 0.000 0.942 66 K CB -0.095 32.275 32.500 -0.217 0.000 0.739 66 K HN 0.195 nan 8.250 nan 0.000 0.457 67 Y N -0.674 119.660 120.300 0.057 0.000 2.571 67 Y HA 0.166 4.713 4.550 -0.005 0.000 0.275 67 Y C 1.277 177.229 175.900 0.087 0.000 1.179 67 Y CA 0.048 58.191 58.100 0.070 0.000 1.242 67 Y CB 1.231 39.742 38.460 0.085 0.000 1.126 67 Y HN 0.201 nan 8.280 nan 0.000 0.524 68 G N -0.500 108.410 108.800 0.183 0.000 2.213 68 G HA2 -0.269 3.688 3.960 -0.006 0.000 0.226 68 G HA3 -0.269 3.688 3.960 -0.006 0.000 0.226 68 G C -0.058 174.928 174.900 0.143 0.000 0.992 68 G CA -0.026 45.160 45.100 0.143 0.000 0.632 68 G HN 0.046 nan 8.290 nan 0.000 0.511 69 V N 2.417 122.443 119.914 0.187 0.000 2.521 69 V HA 0.221 4.338 4.120 -0.006 0.000 0.286 69 V C 1.310 177.472 176.094 0.113 0.000 1.034 69 V CA 0.619 63.011 62.300 0.153 0.000 1.045 69 V CB 1.251 33.184 31.823 0.183 0.000 0.974 69 V HN 0.307 nan 8.190 nan 0.000 0.480 70 D N 2.129 122.573 120.400 0.074 0.000 2.106 70 D HA 0.025 4.661 4.640 -0.006 0.000 0.203 70 D C 0.311 176.624 176.300 0.022 0.000 0.977 70 D CA 1.152 55.177 54.000 0.043 0.000 0.844 70 D CB 0.378 41.193 40.800 0.024 0.000 1.002 70 D HN 0.596 nan 8.370 nan 0.000 0.461 71 D N -0.167 120.229 120.400 -0.006 0.000 2.527 71 D HA 0.446 5.083 4.640 -0.006 0.000 0.233 71 D C -0.335 175.937 176.300 -0.047 0.000 1.063 71 D CA -0.432 53.542 54.000 -0.042 0.000 0.880 71 D CB 2.883 43.614 40.800 -0.115 0.000 1.457 71 D HN -0.071 nan 8.370 nan 0.000 0.475 72 I N 2.128 122.669 120.570 -0.048 0.000 2.411 72 I HA 0.282 4.448 4.170 -0.006 0.000 0.284 72 I C -0.449 175.574 176.117 -0.157 0.000 1.012 72 I CA -0.527 60.739 61.300 -0.057 0.000 1.119 72 I CB 1.315 39.346 38.000 0.052 0.000 1.261 72 I HN 0.049 nan 8.210 nan 0.000 0.448 73 L N 6.479 127.543 121.223 -0.265 0.000 2.331 73 L HA 0.684 5.020 4.340 -0.006 0.000 0.275 73 L C -0.527 175.857 176.870 -0.811 0.000 1.022 73 L CA -1.156 53.421 54.840 -0.438 0.000 0.812 73 L CB 2.007 43.831 42.059 -0.391 0.000 1.257 73 L HN 0.203 nan 8.230 nan 0.000 0.435 74 V N 2.663 121.995 119.914 -0.970 0.000 2.417 74 V HA 0.476 4.593 4.120 -0.006 0.000 0.291 74 V C -0.120 175.466 176.094 -0.846 0.000 1.024 74 V CA -0.605 60.859 62.300 -1.393 0.000 0.861 74 V CB 1.995 32.958 31.823 -1.434 0.000 0.985 74 V HN 0.455 nan 8.190 nan 0.000 0.436 75 V N 3.436 122.930 119.914 -0.699 0.000 2.604 75 V HA 0.776 4.893 4.120 -0.006 0.000 0.305 75 V C -0.110 175.826 176.094 -0.263 0.000 1.043 75 V CA -0.260 61.795 62.300 -0.408 0.000 0.888 75 V CB 1.920 33.587 31.823 -0.259 0.000 0.995 75 V HN 0.876 nan 8.190 nan 0.000 0.429 76 S N 2.454 118.058 115.700 -0.160 0.000 2.536 76 S HA 0.533 4.999 4.470 -0.006 0.000 0.271 76 S C -0.829 173.762 174.600 -0.016 0.000 1.134 76 S CA -0.443 57.709 58.200 -0.079 0.000 0.897 76 S CB 2.024 65.163 63.200 -0.102 0.000 1.094 76 S HN 0.464 nan 8.310 nan 0.000 0.473 77 V N 5.014 124.946 119.914 0.030 0.000 2.229 77 V HA 0.337 4.453 4.120 -0.006 0.000 0.245 77 V C -0.206 175.907 176.094 0.031 0.000 1.243 77 V CA 0.137 62.477 62.300 0.068 0.000 1.176 77 V CB -1.337 30.547 31.823 0.103 0.000 1.323 77 V HN 0.741 nan 8.190 nan 0.000 0.499 78 N N 1.576 120.295 118.700 0.030 0.000 2.732 78 N HA 0.508 5.245 4.740 -0.006 0.000 0.259 78 N C -1.079 174.478 175.510 0.078 0.000 1.402 78 N CA -0.957 52.111 53.050 0.032 0.000 0.829 78 N CB 1.808 40.292 38.487 -0.005 0.000 1.495 78 N HN 0.590 nan 8.380 nan 0.000 0.511 79 D N -2.094 118.374 120.400 0.113 0.000 2.432 79 D HA 0.259 4.895 4.640 -0.006 0.000 0.258 79 D C 0.821 177.183 176.300 0.104 0.000 1.146 79 D CA -0.565 53.530 54.000 0.158 0.000 1.015 79 D CB 0.469 41.419 40.800 0.250 0.000 1.107 79 D HN 0.542 nan 8.370 nan 0.000 0.529 80 T N -1.802 112.764 114.554 0.021 0.000 2.777 80 T HA -0.149 4.197 4.350 -0.006 0.000 0.266 80 T C 1.655 176.234 174.700 -0.201 0.000 1.040 80 T CA 0.781 62.785 62.100 -0.161 0.000 1.141 80 T CB -0.795 67.844 68.868 -0.382 0.000 0.868 80 T HN 0.384 nan 8.240 nan 0.000 0.444 81 F N 1.846 121.790 119.950 -0.010 0.000 2.065 81 F HA -0.011 4.513 4.527 -0.005 0.000 0.298 81 F C 1.847 177.679 175.800 0.053 0.000 1.112 81 F CA 0.489 58.483 58.000 -0.009 0.000 1.212 81 F CB -1.074 37.928 39.000 0.002 0.000 0.975 81 F HN -0.018 nan 8.300 nan 0.000 0.476 85 A N 0.166 123.029 122.820 0.072 0.000 2.032 85 A HA -0.151 4.165 4.320 -0.006 0.000 0.221 85 A C 1.847 179.560 177.584 0.214 0.000 1.165 85 A CA 1.856 54.009 52.037 0.194 0.000 0.645 85 A CB -0.724 18.485 19.000 0.348 0.000 0.807 85 A HN 0.538 nan 8.150 nan 0.000 0.453 86 W N 0.496 121.649 121.300 -0.245 0.000 2.525 86 W HA 0.043 4.702 4.660 -0.002 0.000 0.288 86 W C 2.028 178.295 176.519 -0.421 0.000 1.200 86 W CA 1.276 58.221 57.345 -0.668 0.000 1.349 86 W CB -0.148 28.797 29.460 -0.859 0.000 1.102 86 W HN 0.210 nan 8.180 nan 0.000 0.558 87 K N 0.734 120.798 120.400 -0.561 0.000 2.152 87 K HA -0.252 4.064 4.320 -0.006 0.000 0.206 87 K C 1.676 177.918 176.600 -0.597 0.000 1.048 87 K CA 1.950 57.558 56.287 -1.130 0.000 0.933 87 K CB -0.173 31.338 32.500 -1.648 0.000 0.721 87 K HN 0.109 nan 8.250 nan 0.000 0.447 88 E N 1.019 121.008 120.200 -0.352 0.000 2.216 88 E HA -0.125 4.221 4.350 -0.006 0.000 0.192 88 E C 1.387 177.907 176.600 -0.134 0.000 0.988 88 E CA 1.361 57.640 56.400 -0.201 0.000 0.834 88 E CB -0.095 29.540 29.700 -0.108 0.000 0.772 88 E HN 0.294 nan 8.360 nan 0.000 0.479 89 D N -0.180 120.151 120.400 -0.115 0.000 2.120 89 D HA -0.060 4.576 4.640 -0.006 0.000 0.202 89 D C 0.068 176.303 176.300 -0.108 0.000 0.972 89 D CA 0.628 54.609 54.000 -0.030 0.000 0.837 89 D CB 0.142 41.005 40.800 0.105 0.000 0.989 89 D HN 0.045 nan 8.370 nan 0.000 0.469 90 E N 0.565 120.606 120.200 -0.266 0.000 2.373 90 E HA 0.138 4.485 4.350 -0.006 0.000 0.263 90 E C -0.237 176.247 176.600 -0.193 0.000 1.073 90 E CA 0.150 56.393 56.400 -0.261 0.000 0.894 90 E CB 1.034 30.455 29.700 -0.466 0.000 1.008 90 E HN 0.185 nan 8.360 nan 0.000 0.420 91 K N 1.143 121.471 120.400 -0.121 0.000 2.432 91 K HA 0.207 4.524 4.320 -0.006 0.000 0.226 91 K C -0.755 175.803 176.600 -0.069 0.000 1.057 91 K CA -0.256 55.975 56.287 -0.093 0.000 1.034 91 K CB 0.479 32.943 32.500 -0.060 0.000 1.561 91 K HN 0.338 nan 8.250 nan 0.000 0.492 92 S N 0.697 116.356 115.700 -0.068 0.000 2.395 92 S HA 0.167 4.633 4.470 -0.006 0.000 0.207 92 S C 0.149 174.753 174.600 0.008 0.000 1.454 92 S CA -0.916 57.280 58.200 -0.007 0.000 1.211 92 S CB 0.813 64.038 63.200 0.041 0.000 1.093 92 S HN 0.409 nan 8.310 nan 0.000 0.472 93 E N 1.612 121.804 120.200 -0.013 0.000 2.502 93 E HA 0.118 4.464 4.350 -0.006 0.000 0.194 93 E C 0.629 177.233 176.600 0.007 0.000 1.062 93 E CA 0.156 56.545 56.400 -0.018 0.000 0.867 93 E CB -0.345 29.337 29.700 -0.031 0.000 0.888 93 E HN 0.556 nan 8.360 nan 0.000 0.510 94 N N 0.955 119.673 118.700 0.031 0.000 2.280 94 N HA 0.163 4.899 4.740 -0.006 0.000 0.192 94 N C 0.256 175.799 175.510 0.055 0.000 1.109 94 N CA 0.164 53.240 53.050 0.044 0.000 0.855 94 N CB 0.873 39.396 38.487 0.060 0.000 0.974 94 N HN 0.413 nan 8.380 nan 0.000 0.482 95 I N -2.499 118.106 120.570 0.058 0.000 2.828 95 I HA 0.500 4.667 4.170 -0.006 0.000 0.302 95 I C -0.806 175.332 176.117 0.035 0.000 1.101 95 I CA -0.781 60.528 61.300 0.015 0.000 1.031 95 I CB 2.220 40.203 38.000 -0.028 0.000 1.231 95 I HN -0.346 nan 8.210 nan 0.000 0.427 96 S N 3.717 119.380 115.700 -0.063 0.000 2.554 96 S HA 0.602 5.069 4.470 -0.006 0.000 0.278 96 S C -0.757 173.791 174.600 -0.087 0.000 1.242 96 S CA -0.314 57.869 58.200 -0.029 0.000 1.051 96 S CB 0.741 63.868 63.200 -0.121 0.000 0.986 96 S HN 0.381 nan 8.310 nan 0.000 0.502 97 F N 2.200 121.997 119.950 -0.255 0.000 2.405 97 F HA 0.478 5.001 4.527 -0.006 0.000 0.355 97 F C -0.047 175.572 175.800 -0.303 0.000 1.121 97 F CA -1.061 56.777 58.000 -0.269 0.000 1.112 97 F CB 0.546 39.424 39.000 -0.204 0.000 1.126 97 F HN 0.289 nan 8.300 nan 0.000 0.481 98 I N 6.674 127.068 120.570 -0.293 0.000 2.330 98 I HA 0.284 4.450 4.170 -0.006 0.000 0.289 98 I C -2.116 173.746 176.117 -0.425 0.000 1.001 98 I CA -2.462 58.543 61.300 -0.492 0.000 1.193 98 I CB 1.505 39.038 38.000 -0.778 0.000 1.345 98 I HN 0.265 nan 8.210 nan 0.000 0.461 99 P HA 0.118 nan 4.420 nan 0.000 0.247 99 P C -0.456 176.816 177.300 -0.048 0.000 1.756 99 P CA -0.283 62.745 63.100 -0.121 0.000 1.117 99 P CB 0.320 32.010 31.700 -0.018 0.000 1.869 100 D N 2.370 122.739 120.400 -0.052 0.000 3.032 100 D HA 0.118 4.755 4.640 -0.006 0.000 0.241 100 D C 1.903 178.332 176.300 0.215 0.000 1.196 100 D CA -0.109 54.029 54.000 0.231 0.000 0.927 100 D CB -0.697 40.263 40.800 0.266 0.000 1.129 100 D HN 0.317 nan 8.370 nan 0.000 0.458 101 G N 0.847 109.760 108.800 0.189 0.000 2.499 101 G HA2 -0.291 3.665 3.960 -0.006 0.000 0.221 101 G HA3 -0.291 3.665 3.960 -0.006 0.000 0.221 101 G C 1.460 176.450 174.900 0.150 0.000 1.109 101 G CA 0.315 45.508 45.100 0.155 0.000 0.749 101 G HN 0.330 nan 8.290 nan 0.000 0.568 102 N N 0.240 119.043 118.700 0.172 0.000 2.280 102 N HA 0.119 4.855 4.740 -0.006 0.000 0.192 102 N C 1.768 177.360 175.510 0.136 0.000 1.109 102 N CA 0.804 53.934 53.050 0.132 0.000 0.855 102 N CB 0.342 38.896 38.487 0.111 0.000 0.974 102 N HN 0.363 nan 8.380 nan 0.000 0.482 103 G N 1.427 110.331 108.800 0.174 0.000 2.175 103 G HA2 -0.400 3.557 3.960 -0.006 0.000 0.265 103 G HA3 -0.400 3.557 3.960 -0.006 0.000 0.265 103 G C 0.870 175.876 174.900 0.176 0.000 0.979 103 G CA 1.030 46.234 45.100 0.174 0.000 0.663 103 G HN 0.489 nan 8.290 nan 0.000 0.533 104 E N -0.695 119.614 120.200 0.182 0.000 2.021 104 E HA -0.157 4.189 4.350 -0.006 0.000 0.200 104 E C 2.040 178.745 176.600 0.175 0.000 1.015 104 E CA 1.598 58.081 56.400 0.138 0.000 0.824 104 E CB -0.239 29.520 29.700 0.098 0.000 0.762 104 E HN 0.619 nan 8.360 nan 0.000 0.454 105 F N 1.313 121.356 119.950 0.155 0.000 2.095 105 F HA -0.212 4.312 4.527 -0.005 0.000 0.298 105 F C 2.398 178.299 175.800 0.169 0.000 1.104 105 F CA 2.112 60.228 58.000 0.194 0.000 1.232 105 F CB -0.668 38.599 39.000 0.446 0.000 0.987 105 F HN 0.034 nan 8.300 nan 0.000 0.475 106 T N -0.024 114.701 114.554 0.285 0.000 2.720 106 T HA -0.213 4.134 4.350 -0.006 0.000 0.268 106 T C 1.907 176.630 174.700 0.039 0.000 1.037 106 T CA 1.536 63.750 62.100 0.190 0.000 1.144 106 T CB -0.328 68.692 68.868 0.254 0.000 0.864 106 T HN 0.274 nan 8.240 nan 0.000 0.444 107 E N 1.062 121.285 120.200 0.039 0.000 2.028 107 E HA -0.016 4.330 4.350 -0.006 0.000 0.191 107 E C 1.528 178.080 176.600 -0.080 0.000 0.988 107 E CA 0.630 57.026 56.400 -0.007 0.000 0.799 107 E CB -0.735 28.975 29.700 0.017 0.000 0.755 107 E HN 0.476 nan 8.360 nan 0.000 0.447 113 V N 2.341 122.339 119.914 0.139 0.000 3.001 113 V HA 0.918 5.034 4.120 -0.006 0.000 0.314 113 V C 0.492 176.658 176.094 0.120 0.000 1.099 113 V CA -0.251 62.116 62.300 0.112 0.000 0.989 113 V CB 2.084 34.014 31.823 0.177 0.000 1.040 113 V HN 0.872 nan 8.190 nan 0.000 0.434 114 G N 0.618 109.468 108.800 0.083 0.000 2.395 114 G HA2 0.597 4.554 3.960 -0.006 0.000 0.283 114 G HA3 0.597 4.554 3.960 -0.006 0.000 0.283 114 G C -0.201 174.750 174.900 0.086 0.000 1.178 114 G CA -0.371 44.776 45.100 0.079 0.000 0.837 114 G HN 0.739 nan 8.290 nan 0.000 0.518 115 K N 1.550 121.999 120.400 0.081 0.000 3.054 115 K HA 0.110 4.426 4.320 -0.006 0.000 0.203 115 K C 0.381 176.976 176.600 -0.007 0.000 1.126 115 K CA -0.144 56.157 56.287 0.024 0.000 1.023 115 K CB 1.254 33.765 32.500 0.018 0.000 0.722 115 K HN 0.403 nan 8.250 nan 0.000 0.441 116 E N 1.370 121.585 120.200 0.025 0.000 2.267 116 E HA -0.206 4.141 4.350 -0.006 0.000 0.197 116 E C 1.343 177.939 176.600 -0.006 0.000 0.998 116 E CA 1.422 57.840 56.400 0.030 0.000 0.830 116 E CB -0.024 29.695 29.700 0.032 0.000 0.751 116 E HN 0.399 nan 8.360 nan 0.000 0.491 117 D N -0.234 120.141 120.400 -0.041 0.000 2.378 117 D HA -0.123 4.513 4.640 -0.006 0.000 0.227 117 D C 0.969 177.206 176.300 -0.104 0.000 1.012 117 D CA 0.546 54.513 54.000 -0.055 0.000 0.905 117 D CB 0.159 40.930 40.800 -0.048 0.000 0.895 117 D HN 0.194 nan 8.370 nan 0.000 0.532 118 L N -0.907 120.202 121.223 -0.189 0.000 2.920 118 L HA 0.360 4.696 4.340 -0.006 0.000 0.257 118 L C 1.625 178.483 176.870 -0.021 0.000 1.150 118 L CA 0.565 55.218 54.840 -0.310 0.000 0.959 118 L CB 0.460 41.907 42.059 -1.020 0.000 1.321 118 L HN 0.246 nan 8.230 nan 0.000 0.555 119 G N -0.601 108.249 108.800 0.085 0.000 2.149 119 G HA2 -0.309 3.647 3.960 -0.006 0.000 0.235 119 G HA3 -0.309 3.647 3.960 -0.006 0.000 0.235 119 G C 0.735 175.898 174.900 0.438 0.000 1.018 119 G CA 0.318 45.550 45.100 0.220 0.000 0.728 119 G HN 0.366 nan 8.290 nan 0.000 0.508 120 F N 0.836 120.798 119.950 0.019 0.000 2.727 120 F HA 0.340 4.864 4.527 -0.006 0.000 0.302 120 F C 2.103 177.921 175.800 0.030 0.000 1.097 120 F CA -0.042 57.971 58.000 0.020 0.000 1.330 120 F CB 0.356 39.368 39.000 0.021 0.000 1.084 120 F HN 0.662 nan 8.300 nan 0.000 0.578 121 G N 1.479 110.409 108.800 0.216 0.000 2.574 121 G HA2 -0.340 3.617 3.960 -0.006 0.000 0.282 121 G HA3 -0.340 3.617 3.960 -0.006 0.000 0.282 121 G C -0.440 174.547 174.900 0.144 0.000 1.257 121 G CA -0.402 44.779 45.100 0.137 0.000 0.956 121 G HN 0.166 nan 8.290 nan 0.000 0.560 122 K N 1.428 121.898 120.400 0.117 0.000 2.276 122 K HA 0.671 4.988 4.320 -0.006 0.000 0.283 122 K C 0.751 177.437 176.600 0.144 0.000 1.044 122 K CA -0.001 56.358 56.287 0.120 0.000 0.944 122 K CB 0.934 33.490 32.500 0.093 0.000 1.012 122 K HN 0.565 nan 8.250 nan 0.000 0.472 123 R N 0.309 120.911 120.500 0.170 0.000 2.947 123 R HA 0.432 4.768 4.340 -0.006 0.000 0.253 123 R C -0.591 175.831 176.300 0.204 0.000 1.208 123 R CA -0.963 55.246 56.100 0.182 0.000 1.012 123 R CB 1.088 31.524 30.300 0.228 0.000 1.267 123 R HN 0.601 nan 8.270 nan 0.000 0.473 124 S N 0.207 116.030 115.700 0.205 0.000 2.610 124 S HA 0.343 4.810 4.470 -0.006 0.000 0.273 124 S C -0.711 174.081 174.600 0.321 0.000 1.274 124 S CA -0.712 57.650 58.200 0.270 0.000 1.023 124 S CB 0.580 63.928 63.200 0.247 0.000 0.962 124 S HN 0.416 nan 8.310 nan 0.000 0.523 125 W N 5.064 126.489 121.300 0.209 0.000 2.316 125 W HA 0.356 5.012 4.660 -0.005 0.000 0.321 125 W C 0.191 176.883 176.519 0.288 0.000 1.203 125 W CA -0.929 56.535 57.345 0.198 0.000 1.214 125 W CB 0.705 30.260 29.460 0.159 0.000 1.169 125 W HN 0.713 nan 8.180 nan 0.000 0.561 126 R N 5.094 125.394 120.500 -0.334 0.000 2.449 126 R HA 0.069 4.406 4.340 -0.006 0.000 0.296 126 R C -1.361 175.022 176.300 0.139 0.000 1.047 126 R CA 0.516 56.531 56.100 -0.142 0.000 1.018 126 R CB 0.018 30.139 30.300 -0.298 0.000 0.962 126 R HN 0.499 nan 8.270 nan 0.000 0.428 127 Y N -0.345 120.063 120.300 0.180 0.000 2.662 127 Y HA 0.436 4.983 4.550 -0.005 0.000 0.334 127 Y C -1.462 174.626 175.900 0.314 0.000 1.185 127 Y CA -1.097 57.157 58.100 0.257 0.000 1.074 127 Y CB 0.808 39.426 38.460 0.264 0.000 1.330 127 Y HN 0.565 nan 8.280 nan 0.000 0.458 131 V N 4.048 124.091 119.914 0.215 0.000 2.444 131 V HA 0.576 4.692 4.120 -0.006 0.000 0.294 131 V C -0.263 175.954 176.094 0.205 0.000 1.022 131 V CA -0.722 61.697 62.300 0.198 0.000 0.850 131 V CB 1.722 33.693 31.823 0.246 0.000 0.992 131 V HN 0.648 nan 8.190 nan 0.000 0.426 132 K N 3.420 123.909 120.400 0.148 0.000 2.367 132 K HA 0.382 4.698 4.320 -0.006 0.000 0.263 132 K C 0.273 176.945 176.600 0.119 0.000 1.000 132 K CA -0.598 55.770 56.287 0.134 0.000 0.891 132 K CB 0.725 33.291 32.500 0.111 0.000 1.117 132 K HN 0.728 nan 8.250 nan 0.000 0.443 133 N N 2.376 121.159 118.700 0.139 0.000 2.727 133 N HA -0.256 4.481 4.740 -0.006 0.000 0.249 133 N C 0.530 176.112 175.510 0.120 0.000 1.048 133 N CA 1.388 54.514 53.050 0.126 0.000 0.714 133 N CB -1.030 37.509 38.487 0.087 0.000 0.959 133 N HN 1.025 nan 8.380 nan 0.000 0.544 134 G N -2.751 106.140 108.800 0.151 0.000 2.205 134 G HA2 -0.277 3.680 3.960 -0.006 0.000 0.261 134 G HA3 -0.277 3.680 3.960 -0.006 0.000 0.261 134 G C 0.036 174.918 174.900 -0.030 0.000 0.980 134 G CA 0.308 45.438 45.100 0.051 0.000 0.632 134 G HN 0.814 nan 8.290 nan 0.000 0.533 135 V N 2.050 121.971 119.914 0.012 0.000 2.350 135 V HA 0.486 4.602 4.120 -0.006 0.000 0.276 135 V C 1.001 177.096 176.094 0.002 0.000 1.028 135 V CA -0.755 61.542 62.300 -0.005 0.000 0.860 135 V CB 1.693 33.525 31.823 0.015 0.000 0.990 135 V HN 0.318 nan 8.190 nan 0.000 0.453 136 V N 4.953 124.848 119.914 -0.030 0.000 2.509 136 V HA -0.008 4.109 4.120 -0.006 0.000 0.297 136 V C 1.280 177.379 176.094 0.010 0.000 1.014 136 V CA 0.631 62.923 62.300 -0.013 0.000 1.127 136 V CB 0.421 32.214 31.823 -0.050 0.000 0.925 136 V HN 1.049 nan 8.190 nan 0.000 0.480 137 E N 3.556 123.785 120.200 0.049 0.000 2.110 137 E HA 0.071 4.417 4.350 -0.006 0.000 0.193 137 E C 0.916 177.532 176.600 0.027 0.000 0.950 137 E CA 0.321 56.762 56.400 0.068 0.000 0.840 137 E CB 0.517 30.302 29.700 0.142 0.000 0.809 137 E HN 0.589 nan 8.360 nan 0.000 0.465 141 I N 1.883 122.629 120.570 0.294 0.000 2.352 141 I HA 0.231 4.398 4.170 -0.006 0.000 0.290 141 I C 0.564 176.905 176.117 0.373 0.000 1.036 141 I CA -0.502 61.011 61.300 0.355 0.000 1.336 141 I CB 0.915 39.050 38.000 0.225 0.000 1.407 141 I HN 0.386 nan 8.210 nan 0.000 0.497 142 E N 9.543 129.988 120.200 0.408 0.000 2.413 142 E HA 0.097 4.443 4.350 -0.006 0.000 0.263 142 E C -2.113 174.769 176.600 0.470 0.000 1.015 142 E CA -1.198 55.385 56.400 0.304 0.000 0.916 142 E CB 0.403 30.123 29.700 0.033 0.000 0.947 142 E HN 0.261 nan 8.360 nan 0.000 0.440 143 P HA -0.054 nan 4.420 nan 0.000 0.268 143 P C -0.496 177.084 177.300 0.467 0.000 1.208 143 P CA -0.133 63.150 63.100 0.306 0.000 0.777 143 P CB 0.506 32.316 31.700 0.184 0.000 0.875 144 N N 1.629 120.508 118.700 0.298 0.000 3.050 144 N HA 0.032 4.769 4.740 -0.006 0.000 0.289 144 N C -0.562 175.083 175.510 0.226 0.000 1.209 144 N CA 0.099 53.295 53.050 0.242 0.000 1.154 144 N CB -0.463 37.997 38.487 -0.044 0.000 1.444 144 N HN 0.297 nan 8.380 nan 0.000 0.529 145 E N 1.271 121.657 120.200 0.310 0.000 2.263 145 E HA 0.451 4.797 4.350 -0.006 0.000 0.264 145 E C -2.156 174.561 176.600 0.194 0.000 0.923 145 E CA -1.985 54.527 56.400 0.186 0.000 0.802 145 E CB 1.200 30.982 29.700 0.137 0.000 1.228 145 E HN 0.403 nan 8.360 nan 0.000 0.417 146 P HA 0.102 nan 4.420 nan 0.000 0.272 146 P C 0.555 177.898 177.300 0.071 0.000 1.254 146 P CA 0.324 63.482 63.100 0.097 0.000 0.795 146 P CB 0.420 32.156 31.700 0.060 0.000 1.022 147 G N 0.847 109.673 108.800 0.045 0.000 2.509 147 G HA2 -0.241 3.715 3.960 -0.006 0.000 0.259 147 G HA3 -0.241 3.715 3.960 -0.006 0.000 0.259 147 G C -0.696 174.197 174.900 -0.012 0.000 1.169 147 G CA 0.602 45.710 45.100 0.014 0.000 0.953 147 G HN 0.813 nan 8.290 nan 0.000 0.563 148 D N 1.944 122.329 120.400 -0.025 0.000 2.443 148 D HA 0.507 5.144 4.640 -0.006 0.000 0.281 148 D C -1.732 174.534 176.300 -0.056 0.000 1.210 148 D CA -0.958 52.998 54.000 -0.073 0.000 0.875 148 D CB 0.555 41.321 40.800 -0.057 0.000 1.125 148 D HN 0.427 nan 8.370 nan 0.000 0.503 149 P HA 0.123 nan 4.420 nan 0.000 0.264 149 P C -0.818 176.507 177.300 0.042 0.000 1.193 149 P CA -0.110 62.986 63.100 -0.006 0.000 0.763 149 P CB 0.345 32.050 31.700 0.008 0.000 0.810 150 F N 4.118 124.000 119.950 -0.114 0.000 3.228 150 F HA 0.224 4.747 4.527 -0.007 0.000 0.390 150 F C 0.373 176.103 175.800 -0.117 0.000 1.235 150 F CA -0.689 57.218 58.000 -0.155 0.000 1.236 150 F CB 1.074 39.974 39.000 -0.167 0.000 1.855 150 F HN 0.333 nan 8.300 nan 0.000 0.647 151 K N 2.980 123.360 120.400 -0.033 0.000 2.637 151 K HA 0.275 4.591 4.320 -0.006 0.000 0.184 151 K C -1.107 175.441 176.600 -0.086 0.000 1.200 151 K CA 0.006 56.204 56.287 -0.148 0.000 1.122 151 K CB 0.888 33.353 32.500 -0.058 0.000 0.926 151 K HN 0.376 nan 8.250 nan 0.000 0.535 152 V N 0.579 120.478 119.914 -0.025 0.000 3.113 152 V HA -0.068 4.049 4.120 -0.006 0.000 0.252 152 V C 1.466 177.583 176.094 0.038 0.000 1.681 152 V CA 0.958 63.280 62.300 0.036 0.000 1.042 152 V CB 1.334 33.269 31.823 0.187 0.000 0.922 152 V HN 0.436 nan 8.190 nan 0.000 0.407 153 S N 0.602 116.390 115.700 0.146 0.000 2.593 153 S HA 0.024 4.490 4.470 -0.006 0.000 0.217 153 S C 0.673 175.450 174.600 0.294 0.000 0.966 153 S CA -0.019 58.328 58.200 0.245 0.000 0.914 153 S CB -0.598 62.766 63.200 0.272 0.000 0.776 153 S HN 0.762 nan 8.310 nan 0.000 0.523 154 D N 1.573 122.012 120.400 0.065 0.000 2.364 154 D HA 0.137 4.773 4.640 -0.006 0.000 0.236 154 D C 1.275 177.433 176.300 -0.236 0.000 1.221 154 D CA 0.377 54.332 54.000 -0.076 0.000 0.891 154 D CB 0.897 41.402 40.800 -0.492 0.000 1.190 154 D HN 0.164 nan 8.370 nan 0.000 0.449 155 A N 1.139 123.589 122.820 -0.617 0.000 1.929 155 A HA -0.177 4.139 4.320 -0.006 0.000 0.216 155 A C 1.776 179.187 177.584 -0.288 0.000 1.176 155 A CA 1.297 52.806 52.037 -0.880 0.000 0.628 155 A CB -0.303 18.052 19.000 -1.076 0.000 0.816 155 A HN 0.643 nan 8.150 nan 0.000 0.444 156 D N 0.028 120.265 120.400 -0.271 0.000 2.078 156 D HA -0.072 4.565 4.640 -0.006 0.000 0.193 156 D C 0.976 177.178 176.300 -0.163 0.000 0.990 156 D CA 1.374 55.261 54.000 -0.187 0.000 0.827 156 D CB -0.795 39.893 40.800 -0.185 0.000 0.975 156 D HN 0.312 nan 8.370 nan 0.000 0.451 160 K N -0.903 119.507 120.400 0.017 0.000 2.211 160 K HA -0.209 4.108 4.320 -0.006 0.000 0.204 160 K C 2.010 178.659 176.600 0.081 0.000 1.047 160 K CA 2.185 58.488 56.287 0.027 0.000 0.935 160 K CB -0.167 32.346 32.500 0.022 0.000 0.728 160 K HN 0.516 nan 8.250 nan 0.000 0.452 161 Y N 0.291 120.615 120.300 0.040 0.000 2.269 161 Y HA -0.075 4.471 4.550 -0.006 0.000 0.294 161 Y C 1.723 177.681 175.900 0.097 0.000 1.120 161 Y CA 0.887 59.066 58.100 0.131 0.000 1.159 161 Y CB -0.156 38.489 38.460 0.309 0.000 1.024 161 Y HN 0.029 nan 8.280 nan 0.000 0.532 162 L N 0.522 121.706 121.223 -0.064 0.000 2.072 162 L HA 0.247 4.583 4.340 -0.006 0.000 0.205 162 L C 0.965 177.688 176.870 -0.244 0.000 1.079 162 L CA 1.633 56.379 54.840 -0.156 0.000 0.752 162 L CB -0.457 41.658 42.059 0.093 0.000 0.906 162 L HN 0.250 nan 8.230 nan 0.000 0.436 163 A N -0.928 121.718 122.820 -0.291 0.000 3.216 163 A HA 0.474 4.790 4.320 -0.006 0.000 0.321 163 A C -1.904 175.563 177.584 -0.195 0.000 1.042 163 A CA -0.756 51.034 52.037 -0.413 0.000 0.838 163 A CB -0.152 18.133 19.000 -1.191 0.000 1.136 163 A HN 0.174 nan 8.150 nan 0.000 0.483 164 P HA -0.232 nan 4.420 nan 0.000 0.221 164 P C 0.893 178.184 177.300 -0.016 0.000 1.145 164 P CA 1.302 64.380 63.100 -0.037 0.000 0.795 164 P CB 0.308 31.993 31.700 -0.025 0.000 0.775 165 Q N -0.592 119.200 119.800 -0.012 0.000 2.084 165 Q HA -0.152 4.184 4.340 -0.006 0.000 0.202 165 Q C 1.313 177.326 176.000 0.022 0.000 0.978 165 Q CA 0.909 56.723 55.803 0.019 0.000 0.844 165 Q CB -1.709 27.066 28.738 0.062 0.000 0.898 165 Q HN 0.477 nan 8.270 nan 0.000 0.426 166 H N 1.505 120.559 119.070 -0.027 0.000 3.107 166 H HA 0.007 4.559 4.556 -0.006 0.000 0.301 166 H C -0.223 175.091 175.328 -0.024 0.000 0.981 166 H CA 0.055 56.105 56.048 0.004 0.000 1.443 166 H CB 0.302 30.030 29.762 -0.057 0.000 1.479 166 H HN 0.158 nan 8.280 nan 0.000 0.564 167 Q N 4.103 123.596 119.800 -0.512 0.000 2.314 167 Q HA 0.208 4.545 4.340 -0.006 0.000 0.258 167 Q C -0.612 175.237 176.000 -0.251 0.000 0.954 167 Q CA -0.867 54.765 55.803 -0.286 0.000 0.890 167 Q CB 0.782 29.391 28.738 -0.215 0.000 1.210 167 Q HN 0.595 nan 8.270 nan 0.000 0.410 168 V N 5.039 124.916 119.914 -0.061 0.000 2.458 168 V HA -0.061 4.055 4.120 -0.006 0.000 0.287 168 V C 0.484 176.571 176.094 -0.012 0.000 1.009 168 V CA 0.348 62.651 62.300 0.006 0.000 1.091 168 V CB 0.622 32.442 31.823 -0.005 0.000 0.960 168 V HN 0.772 nan 8.190 nan 0.000 0.476 169 Q N 4.231 124.046 119.800 0.025 0.000 2.327 169 Q HA 0.126 4.462 4.340 -0.006 0.000 0.254 169 Q C 0.035 176.034 176.000 -0.001 0.000 0.952 169 Q CA -0.568 55.241 55.803 0.010 0.000 0.884 169 Q CB 0.789 29.547 28.738 0.033 0.000 1.224 169 Q HN 0.680 nan 8.270 nan 0.000 0.422 170 E N 1.562 121.763 120.200 0.000 0.000 2.398 170 E HA 0.066 4.412 4.350 -0.006 0.000 0.263 170 E C -0.501 176.102 176.600 0.005 0.000 1.046 170 E CA 0.117 56.520 56.400 0.003 0.000 0.908 170 E CB 0.682 30.390 29.700 0.013 0.000 0.963 170 E HN 0.496 nan 8.360 nan 0.000 0.431 171 S N 2.035 117.736 115.700 0.001 0.000 2.549 171 S HA 0.322 4.789 4.470 -0.006 0.000 0.279 171 S C 0.503 175.118 174.600 0.026 0.000 1.321 171 S CA -0.321 57.878 58.200 -0.001 0.000 1.054 171 S CB 0.275 63.464 63.200 -0.018 0.000 0.899 171 S HN 0.287 nan 8.310 nan 0.000 0.497 172 I N 2.859 123.455 120.570 0.042 0.000 2.468 172 I HA 0.293 4.459 4.170 -0.006 0.000 0.285 172 I C -0.185 175.979 176.117 0.078 0.000 1.039 172 I CA -0.387 60.956 61.300 0.072 0.000 1.074 172 I CB 1.788 39.850 38.000 0.104 0.000 1.228 172 I HN 0.648 nan 8.210 nan 0.000 0.436 173 S N 7.139 122.860 115.700 0.036 0.000 2.503 173 S HA 0.801 5.267 4.470 -0.006 0.000 0.301 173 S C -0.726 173.829 174.600 -0.075 0.000 1.087 173 S CA -0.752 57.420 58.200 -0.047 0.000 1.042 173 S CB 2.684 65.792 63.200 -0.153 0.000 1.043 173 S HN 0.625 nan 8.310 nan 0.000 0.489 174 I N 2.112 122.571 120.570 -0.186 0.000 2.512 174 I HA 0.501 4.668 4.170 -0.006 0.000 0.287 174 I C -1.848 174.138 176.117 -0.218 0.000 1.069 174 I CA -1.167 60.022 61.300 -0.185 0.000 1.056 174 I CB 0.976 38.806 38.000 -0.283 0.000 1.229 174 I HN 0.727 nan 8.210 nan 0.000 0.429 175 F N 5.858 125.831 119.950 0.038 0.000 2.438 175 F HA 0.438 4.962 4.527 -0.005 0.000 0.356 175 F C 0.769 176.542 175.800 -0.044 0.000 1.099 175 F CA 0.021 58.032 58.000 0.018 0.000 1.185 175 F CB 1.536 40.571 39.000 0.057 0.000 1.115 175 F HN 0.433 nan 8.300 nan 0.000 0.526 176 T N 0.605 115.235 114.554 0.126 0.000 2.900 176 T HA 0.429 4.775 4.350 -0.006 0.000 0.303 176 T C -1.065 173.674 174.700 0.065 0.000 1.142 176 T CA -1.257 60.867 62.100 0.039 0.000 1.007 176 T CB 2.124 70.994 68.868 0.003 0.000 1.156 176 T HN 0.572 nan 8.240 nan 0.000 0.490 177 K N 1.631 122.056 120.400 0.042 0.000 2.164 177 K HA 0.551 4.868 4.320 -0.006 0.000 0.258 177 K C -2.782 173.860 176.600 0.070 0.000 0.951 177 K CA -2.263 54.063 56.287 0.065 0.000 0.844 177 K CB 0.948 33.489 32.500 0.068 0.000 1.099 177 K HN 0.279 nan 8.250 nan 0.000 0.435 178 P HA -0.042 nan 4.420 nan 0.000 0.264 178 P C 0.426 177.768 177.300 0.070 0.000 1.183 178 P CA 1.190 64.334 63.100 0.072 0.000 0.763 178 P CB 0.689 32.430 31.700 0.069 0.000 0.807 179 G N 3.287 112.127 108.800 0.067 0.000 5.229 179 G HA2 -0.402 3.554 3.960 -0.006 0.000 0.250 179 G HA3 -0.402 3.554 3.960 -0.006 0.000 0.250 179 G C 0.481 175.437 174.900 0.092 0.000 1.380 179 G CA 0.043 45.184 45.100 0.068 0.000 0.933 179 G HN 0.954 nan 8.290 nan 0.000 0.731 180 C N 3.557 122.927 119.300 0.116 0.000 1.939 180 C HA -0.013 4.443 4.460 -0.006 0.000 0.208 180 C C 0.492 175.634 174.990 0.253 0.000 1.217 180 C CA 0.538 59.673 59.018 0.195 0.000 2.954 180 C CB -1.365 26.465 27.740 0.150 0.000 1.938 180 C HN 0.641 nan 8.230 nan 0.000 0.202 181 P HA -0.246 nan 4.420 nan 0.000 0.208 181 P C 1.473 178.968 177.300 0.325 0.000 0.999 181 P CA 2.804 66.022 63.100 0.196 0.000 0.988 181 P CB -0.346 31.386 31.700 0.054 0.000 0.745 182 F N -2.107 117.843 119.950 0.001 0.000 2.411 182 F HA -0.202 4.321 4.527 -0.007 0.000 0.299 182 F C 1.760 177.556 175.800 -0.008 0.000 1.077 182 F CA -0.043 57.954 58.000 -0.004 0.000 1.439 182 F CB -1.804 37.191 39.000 -0.007 0.000 1.085 182 F HN -0.027 nan 8.300 nan 0.000 0.564 183 C N 1.711 121.057 119.300 0.076 0.000 2.462 183 C HA -0.049 4.407 4.460 -0.006 0.000 0.278 183 C C 3.397 178.380 174.990 -0.012 0.000 1.253 183 C CA 1.264 60.233 59.018 -0.080 0.000 1.713 183 C CB -1.336 26.367 27.740 -0.061 0.000 2.049 183 C HN 0.680 nan 8.230 nan 0.000 0.477 184 A N 0.114 122.960 122.820 0.044 0.000 2.076 184 A HA -0.253 4.064 4.320 -0.006 0.000 0.220 184 A C 2.121 179.727 177.584 0.037 0.000 1.160 184 A CA 1.939 54.000 52.037 0.040 0.000 0.653 184 A CB -0.603 18.425 19.000 0.046 0.000 0.801 184 A HN 0.729 nan 8.150 nan 0.000 0.455 185 K N -0.839 119.594 120.400 0.055 0.000 2.439 185 K HA 0.110 4.426 4.320 -0.006 0.000 0.197 185 K C 1.655 178.269 176.600 0.024 0.000 1.041 185 K CA 0.852 57.171 56.287 0.054 0.000 0.970 185 K CB -0.152 32.405 32.500 0.095 0.000 0.773 185 K HN 0.432 nan 8.250 nan 0.000 0.479 186 A N 0.393 123.204 122.820 -0.016 0.000 2.013 186 A HA 0.084 4.400 4.320 -0.006 0.000 0.204 186 A C 1.553 179.088 177.584 -0.081 0.000 1.262 186 A CA 0.118 52.116 52.037 -0.065 0.000 0.800 186 A CB 0.045 18.966 19.000 -0.131 0.000 0.909 186 A HN 0.096 nan 8.150 nan 0.000 0.472 187 K N -0.079 120.280 120.400 -0.069 0.000 1.965 187 K HA -0.203 4.113 4.320 -0.006 0.000 0.218 187 K C 2.089 178.929 176.600 0.401 0.000 1.048 187 K CA 1.901 58.206 56.287 0.029 0.000 0.960 187 K CB -0.291 32.289 32.500 0.134 0.000 0.732 187 K HN 0.267 nan 8.250 nan 0.000 0.444 188 Q N 0.825 120.767 119.800 0.237 0.000 2.234 188 Q HA -0.140 4.196 4.340 -0.006 0.000 0.206 188 Q C 1.859 177.986 176.000 0.212 0.000 0.980 188 Q CA 0.909 56.808 55.803 0.159 0.000 0.869 188 Q CB -0.348 28.360 28.738 -0.049 0.000 0.912 188 Q HN 0.262 nan 8.270 nan 0.000 0.436 189 L N -0.637 120.669 121.223 0.137 0.000 2.083 189 L HA -0.102 4.234 4.340 -0.006 0.000 0.209 189 L C 1.581 178.519 176.870 0.114 0.000 1.083 189 L CA 1.601 56.496 54.840 0.091 0.000 0.752 189 L CB -0.584 41.502 42.059 0.044 0.000 0.899 189 L HN 0.239 nan 8.230 nan 0.000 0.433 190 L N -1.071 120.239 121.223 0.145 0.000 2.005 190 L HA -0.201 4.136 4.340 -0.006 0.000 0.207 190 L C 2.599 179.565 176.870 0.160 0.000 1.072 190 L CA 1.386 56.303 54.840 0.129 0.000 0.744 190 L CB -0.859 41.274 42.059 0.122 0.000 0.895 190 L HN 0.313 nan 8.230 nan 0.000 0.433 191 H N -0.221 118.950 119.070 0.168 0.000 2.289 191 H HA -0.221 4.331 4.556 -0.006 0.000 0.296 191 H C 1.956 177.322 175.328 0.065 0.000 1.091 191 H CA 1.994 58.110 56.048 0.113 0.000 1.274 191 H CB -0.483 29.341 29.762 0.103 0.000 1.364 191 H HN 0.297 nan 8.280 nan 0.000 0.490 192 D N 0.121 120.644 120.400 0.205 0.000 2.158 192 D HA -0.119 4.518 4.640 -0.006 0.000 0.197 192 D C 1.792 178.140 176.300 0.079 0.000 0.995 192 D CA 1.007 55.072 54.000 0.110 0.000 0.846 192 D CB 0.032 40.882 40.800 0.082 0.000 0.941 192 D HN 0.072 nan 8.370 nan 0.000 0.456 193 K N -0.066 120.383 120.400 0.080 0.000 2.525 193 K HA 0.091 4.407 4.320 -0.006 0.000 0.192 193 K C 0.683 177.310 176.600 0.045 0.000 1.029 193 K CA 0.462 56.781 56.287 0.053 0.000 1.029 193 K CB -0.010 32.519 32.500 0.048 0.000 0.814 193 K HN 0.212 nan 8.250 nan 0.000 0.503 194 G N 1.750 110.582 108.800 0.053 0.000 2.333 194 G HA2 -0.238 3.719 3.960 -0.006 0.000 0.296 194 G HA3 -0.238 3.719 3.960 -0.006 0.000 0.296 194 G C -0.614 174.293 174.900 0.012 0.000 1.059 194 G CA 0.012 45.130 45.100 0.029 0.000 1.050 194 G HN 0.117 nan 8.290 nan 0.000 0.508 195 L N 0.122 121.352 121.223 0.012 0.000 2.386 195 L HA 0.777 5.114 4.340 -0.006 0.000 0.271 195 L C 0.573 177.432 176.870 -0.019 0.000 0.993 195 L CA -0.714 54.135 54.840 0.014 0.000 0.819 195 L CB 1.933 44.022 42.059 0.050 0.000 1.294 195 L HN 0.308 nan 8.230 nan 0.000 0.414 196 S N 2.524 118.187 115.700 -0.062 0.000 2.601 196 S HA 0.826 5.293 4.470 -0.006 0.000 0.271 196 S C -0.778 173.789 174.600 -0.056 0.000 1.305 196 S CA -0.199 57.896 58.200 -0.175 0.000 1.022 196 S CB 0.325 63.430 63.200 -0.158 0.000 0.940 196 S HN 0.405 nan 8.310 nan 0.000 0.525 197 F N 0.337 120.217 119.950 -0.116 0.000 2.719 197 F HA 0.591 5.115 4.527 -0.005 0.000 0.309 197 F C -1.126 174.621 175.800 -0.090 0.000 1.138 197 F CA -1.119 56.822 58.000 -0.098 0.000 0.943 197 F CB 1.112 40.052 39.000 -0.099 0.000 1.304 197 F HN 0.526 nan 8.300 nan 0.000 0.445 198 E N 1.499 121.849 120.200 0.249 0.000 2.113 198 E HA 0.251 4.598 4.350 -0.006 0.000 0.273 198 E C -1.340 175.362 176.600 0.169 0.000 0.924 198 E CA -0.510 55.966 56.400 0.126 0.000 0.764 198 E CB 1.245 30.945 29.700 0.000 0.000 1.104 198 E HN 0.753 nan 8.360 nan 0.000 0.406 199 E N 5.334 125.661 120.200 0.212 0.000 2.046 199 E HA 0.193 4.539 4.350 -0.006 0.000 0.279 199 E C -0.963 175.625 176.600 -0.019 0.000 0.989 199 E CA -0.703 55.762 56.400 0.108 0.000 0.798 199 E CB 0.428 30.277 29.700 0.249 0.000 1.086 199 E HN 0.411 nan 8.360 nan 0.000 0.399 200 I N 5.764 126.239 120.570 -0.158 0.000 2.379 200 I HA 0.146 4.312 4.170 -0.006 0.000 0.290 200 I C 0.027 176.127 176.117 -0.028 0.000 1.063 200 I CA -0.351 60.851 61.300 -0.163 0.000 1.351 200 I CB 0.580 38.344 38.000 -0.392 0.000 1.410 200 I HN 0.582 nan 8.210 nan 0.000 0.505 201 I N 6.979 127.553 120.570 0.007 0.000 2.365 201 I HA 0.200 4.367 4.170 -0.006 0.000 0.291 201 I C 0.875 177.053 176.117 0.102 0.000 1.004 201 I CA -0.017 61.328 61.300 0.075 0.000 1.311 201 I CB 0.889 38.954 38.000 0.109 0.000 1.401 201 I HN 0.497 nan 8.210 nan 0.000 0.491 202 L N 7.054 128.357 121.223 0.133 0.000 2.642 202 L HA -0.048 4.288 4.340 -0.006 0.000 0.236 202 L C 1.815 178.750 176.870 0.108 0.000 1.169 202 L CA 0.884 55.796 54.840 0.120 0.000 0.851 202 L CB -1.368 40.749 42.059 0.097 0.000 0.968 202 L HN 0.924 nan 8.230 nan 0.000 0.453 203 G N 0.600 109.484 108.800 0.140 0.000 2.733 203 G HA2 -0.229 3.727 3.960 -0.006 0.000 0.213 203 G HA3 -0.229 3.727 3.960 -0.006 0.000 0.213 203 G C 1.301 176.334 174.900 0.222 0.000 1.351 203 G CA 0.762 45.975 45.100 0.189 0.000 0.853 203 G HN 0.540 nan 8.290 nan 0.000 0.590 204 H N -0.492 118.609 119.070 0.051 0.000 2.654 204 H HA 0.209 4.761 4.556 -0.006 0.000 0.264 204 H C 1.228 176.587 175.328 0.052 0.000 0.954 204 H CA 0.807 56.883 56.048 0.047 0.000 1.199 204 H CB -0.128 29.659 29.762 0.042 0.000 1.446 204 H HN 0.224 nan 8.280 nan 0.000 0.516 205 D N 1.772 122.001 120.400 -0.285 0.000 2.084 205 D HA 0.178 4.814 4.640 -0.006 0.000 0.199 205 D C 0.998 177.284 176.300 -0.023 0.000 0.981 205 D CA 1.481 55.360 54.000 -0.201 0.000 0.841 205 D CB 0.204 40.879 40.800 -0.209 0.000 0.997 205 D HN 0.475 nan 8.370 nan 0.000 0.454 206 A N -0.342 122.503 122.820 0.042 0.000 2.486 206 A HA 0.612 4.928 4.320 -0.006 0.000 0.289 206 A C 0.276 177.901 177.584 0.067 0.000 1.176 206 A CA -0.215 51.870 52.037 0.081 0.000 0.757 206 A CB 1.338 20.445 19.000 0.179 0.000 1.337 206 A HN 0.181 nan 8.150 nan 0.000 0.423 207 T N -2.217 112.358 114.554 0.035 0.000 2.861 207 T HA 0.509 4.856 4.350 -0.006 0.000 0.265 207 T C 0.524 175.212 174.700 -0.019 0.000 1.104 207 T CA 0.218 62.329 62.100 0.017 0.000 0.987 207 T CB -0.182 68.691 68.868 0.008 0.000 2.051 207 T HN 0.242 nan 8.240 nan 0.000 0.570 208 I N 0.491 121.042 120.570 -0.033 0.000 3.462 208 I HA 0.146 4.312 4.170 -0.006 0.000 0.290 208 I C 2.490 178.548 176.117 -0.098 0.000 1.236 208 I CA 0.302 61.563 61.300 -0.065 0.000 1.418 208 I CB -0.685 37.294 38.000 -0.035 0.000 1.102 208 I HN 0.446 nan 8.210 nan 0.000 0.441 209 V N 0.192 120.062 119.914 -0.073 0.000 2.219 209 V HA -0.334 3.782 4.120 -0.006 0.000 0.248 209 V C 2.542 178.564 176.094 -0.120 0.000 1.053 209 V CA 2.374 64.629 62.300 -0.075 0.000 1.009 209 V CB -1.321 30.473 31.823 -0.048 0.000 0.636 209 V HN 0.404 nan 8.190 nan 0.000 0.445 210 S N 0.130 115.751 115.700 -0.133 0.000 2.378 210 S HA -0.254 4.213 4.470 -0.006 0.000 0.229 210 S C 2.000 176.387 174.600 -0.356 0.000 1.052 210 S CA 1.973 60.060 58.200 -0.189 0.000 1.084 210 S CB -0.612 62.507 63.200 -0.134 0.000 0.950 210 S HN 0.387 nan 8.310 nan 0.000 0.440 211 V N 1.969 121.560 119.914 -0.538 0.000 2.252 211 V HA -0.266 3.851 4.120 -0.006 0.000 0.249 211 V C 2.459 178.381 176.094 -0.285 0.000 1.056 211 V CA 2.358 64.285 62.300 -0.621 0.000 1.022 211 V CB -0.742 30.797 31.823 -0.472 0.000 0.641 211 V HN 0.441 nan 8.190 nan 0.000 0.445 212 R N 0.302 120.686 120.500 -0.192 0.000 2.115 212 R HA -0.088 4.249 4.340 -0.006 0.000 0.230 212 R C 2.153 178.392 176.300 -0.103 0.000 1.111 212 R CA 1.448 57.477 56.100 -0.118 0.000 0.976 212 R CB -0.331 29.919 30.300 -0.084 0.000 0.870 212 R HN 0.505 nan 8.270 nan 0.000 0.445 213 A N -0.081 122.670 122.820 -0.114 0.000 1.930 213 A HA 0.024 4.341 4.320 -0.006 0.000 0.215 213 A C 2.045 179.578 177.584 -0.085 0.000 1.176 213 A CA 0.921 52.906 52.037 -0.086 0.000 0.632 213 A CB -0.003 18.950 19.000 -0.078 0.000 0.819 213 A HN 0.201 nan 8.150 nan 0.000 0.445 214 V N 0.241 120.089 119.914 -0.110 0.000 2.374 214 V HA -0.115 4.001 4.120 -0.006 0.000 0.241 214 V C 2.921 179.020 176.094 0.008 0.000 1.034 214 V CA 2.175 64.432 62.300 -0.073 0.000 1.037 214 V CB -0.396 31.352 31.823 -0.125 0.000 0.682 214 V HN 0.738 nan 8.190 nan 0.000 0.463 215 S N -0.553 115.157 115.700 0.016 0.000 2.387 215 S HA 0.270 4.736 4.470 -0.006 0.000 0.221 215 S C 1.768 176.246 174.600 -0.204 0.000 1.041 215 S CA 1.353 59.451 58.200 -0.170 0.000 0.959 215 S CB 0.642 63.774 63.200 -0.113 0.000 0.843 215 S HN 1.066 nan 8.310 nan 0.000 0.488 216 G N 1.977 110.708 108.800 -0.115 0.000 2.475 216 G HA2 -0.217 3.739 3.960 -0.006 0.000 0.209 216 G HA3 -0.217 3.739 3.960 -0.006 0.000 0.209 216 G C 0.236 175.101 174.900 -0.058 0.000 1.127 216 G CA -0.171 44.881 45.100 -0.080 0.000 0.681 216 G HN 0.589 nan 8.290 nan 0.000 0.517 217 R N 1.143 121.613 120.500 -0.049 0.000 2.740 217 R HA 0.292 4.629 4.340 -0.006 0.000 0.263 217 R C 1.796 178.076 176.300 -0.033 0.000 0.997 217 R CA 1.099 57.187 56.100 -0.019 0.000 1.108 217 R CB 0.090 30.393 30.300 0.005 0.000 0.969 217 R HN 0.584 nan 8.270 nan 0.000 0.431 218 T N -3.056 111.490 114.554 -0.014 0.000 3.107 218 T HA 0.026 4.372 4.350 -0.006 0.000 0.249 218 T C 0.738 175.434 174.700 -0.006 0.000 1.096 218 T CA 0.292 62.384 62.100 -0.015 0.000 1.012 218 T CB -0.039 68.829 68.868 -0.001 0.000 0.977 218 T HN 0.742 nan 8.240 nan 0.000 0.527 219 T N -0.666 113.888 114.554 -0.000 0.000 2.696 219 T HA 0.725 5.072 4.350 -0.006 0.000 0.291 219 T C -0.386 174.293 174.700 -0.035 0.000 1.095 219 T CA -0.354 61.753 62.100 0.013 0.000 1.026 219 T CB 1.537 70.458 68.868 0.088 0.000 1.390 219 T HN 0.475 nan 8.240 nan 0.000 0.513 220 V N -2.067 117.807 119.914 -0.067 0.000 3.096 220 V HA 0.910 5.027 4.120 -0.006 0.000 0.319 220 V C -2.886 172.858 176.094 -0.583 0.000 1.103 220 V CA -2.905 59.288 62.300 -0.178 0.000 1.016 220 V CB 1.442 33.209 31.823 -0.093 0.000 1.090 220 V HN 0.942 nan 8.190 nan 0.000 0.449 221 P HA 0.350 nan 4.420 nan 0.000 0.286 221 P C -1.294 175.881 177.300 -0.208 0.000 1.269 221 P CA -0.117 62.758 63.100 -0.376 0.000 0.787 221 P CB 1.329 32.780 31.700 -0.415 0.000 0.920 222 Q N 1.772 121.566 119.800 -0.011 0.000 2.293 222 Q HA 0.508 4.844 4.340 -0.006 0.000 0.261 222 Q C -0.688 175.356 176.000 0.074 0.000 0.960 222 Q CA -0.787 55.052 55.803 0.059 0.000 0.882 222 Q CB 2.255 31.150 28.738 0.261 0.000 1.275 222 Q HN 0.257 nan 8.270 nan 0.000 0.445 223 V N 3.851 123.683 119.914 -0.137 0.000 2.638 223 V HA 0.534 4.651 4.120 -0.006 0.000 0.306 223 V C -1.036 174.908 176.094 -0.249 0.000 1.052 223 V CA -0.686 61.548 62.300 -0.111 0.000 0.885 223 V CB 1.486 33.215 31.823 -0.158 0.000 0.999 223 V HN 0.548 nan 8.190 nan 0.000 0.424 224 F N 4.495 124.453 119.950 0.013 0.000 2.507 224 F HA 0.667 5.190 4.527 -0.007 0.000 0.325 224 F C -0.015 175.776 175.800 -0.015 0.000 1.116 224 F CA -0.741 57.280 58.000 0.036 0.000 0.930 224 F CB 1.730 40.777 39.000 0.078 0.000 1.146 224 F HN 0.204 nan 8.300 nan 0.000 0.447 225 I N 2.492 123.137 120.570 0.125 0.000 2.382 225 I HA 0.406 4.573 4.170 -0.006 0.000 0.286 225 I C 0.442 176.602 176.117 0.072 0.000 1.002 225 I CA -0.853 60.489 61.300 0.070 0.000 1.135 225 I CB 1.438 39.450 38.000 0.020 0.000 1.288 225 I HN 0.828 nan 8.210 nan 0.000 0.448 226 G N 4.836 113.672 108.800 0.060 0.000 2.290 226 G HA2 -0.057 3.900 3.960 -0.006 0.000 0.270 226 G HA3 -0.057 3.900 3.960 -0.006 0.000 0.270 226 G C 1.005 175.938 174.900 0.055 0.000 0.891 226 G CA 0.712 45.837 45.100 0.041 0.000 1.321 226 G HN 1.375 nan 8.290 nan 0.000 0.425 227 G N 0.837 109.680 108.800 0.072 0.000 4.655 227 G HA2 -0.363 3.593 3.960 -0.006 0.000 0.220 227 G HA3 -0.363 3.593 3.960 -0.006 0.000 0.220 227 G C 0.837 175.823 174.900 0.145 0.000 1.403 227 G CA 1.225 46.374 45.100 0.082 0.000 0.931 227 G HN 1.300 nan 8.290 nan 0.000 0.654 228 K N 1.563 122.032 120.400 0.114 0.000 2.436 228 K HA 0.305 4.621 4.320 -0.006 0.000 0.275 228 K C 0.087 176.781 176.600 0.157 0.000 0.999 228 K CA -0.086 56.267 56.287 0.110 0.000 0.980 228 K CB 0.215 32.737 32.500 0.037 0.000 0.919 228 K HN 0.597 nan 8.250 nan 0.000 0.484 229 H N 4.847 123.929 119.070 0.020 0.000 2.668 229 H HA 0.086 4.638 4.556 -0.006 0.000 0.303 229 H C 0.768 175.915 175.328 -0.301 0.000 1.074 229 H CA -0.424 55.524 56.048 -0.166 0.000 1.406 229 H CB 0.383 30.075 29.762 -0.116 0.000 1.442 229 H HN 0.465 nan 8.280 nan 0.000 0.482 230 I N 3.833 123.960 120.570 -0.739 0.000 2.479 230 I HA 0.239 4.406 4.170 -0.006 0.000 0.226 230 I C 1.672 177.236 176.117 -0.921 0.000 1.060 230 I CA 1.592 62.481 61.300 -0.686 0.000 1.380 230 I CB -1.300 36.452 38.000 -0.414 0.000 1.192 230 I HN 0.858 nan 8.210 nan 0.000 0.411 231 G N -1.124 107.233 108.800 -0.737 0.000 2.470 231 G HA2 0.252 4.209 3.960 -0.006 0.000 0.145 231 G HA3 0.252 4.209 3.960 -0.006 0.000 0.145 231 G C -0.209 174.543 174.900 -0.247 0.000 1.223 231 G CA -0.233 44.573 45.100 -0.490 0.000 1.058 231 G HN 0.657 nan 8.290 nan 0.000 0.469 232 G N -0.594 108.115 108.800 -0.153 0.000 2.504 232 G HA2 0.499 4.455 3.960 -0.006 0.000 0.288 232 G HA3 0.499 4.455 3.960 -0.006 0.000 0.288 232 G C 1.279 176.130 174.900 -0.080 0.000 1.182 232 G CA 1.288 46.331 45.100 -0.095 0.000 0.894 232 G HN 1.492 nan 8.290 nan 0.000 0.521 233 S N -0.289 115.376 115.700 -0.059 0.000 2.423 233 S HA -0.206 4.261 4.470 -0.006 0.000 0.238 233 S C 1.893 176.506 174.600 0.021 0.000 1.028 233 S CA 2.260 60.451 58.200 -0.014 0.000 1.000 233 S CB -0.329 62.916 63.200 0.074 0.000 0.797 233 S HN 0.746 nan 8.310 nan 0.000 0.487 234 D N -0.729 119.698 120.400 0.045 0.000 2.323 234 D HA -0.034 4.602 4.640 -0.006 0.000 0.209 234 D C 0.814 177.118 176.300 0.007 0.000 0.973 234 D CA 0.782 54.804 54.000 0.036 0.000 0.874 234 D CB -0.479 40.351 40.800 0.051 0.000 0.930 234 D HN 0.437 nan 8.370 nan 0.000 0.521 235 D N 0.340 120.718 120.400 -0.036 0.000 2.216 235 D HA 0.002 4.639 4.640 -0.006 0.000 0.208 235 D C 2.004 178.268 176.300 -0.059 0.000 0.960 235 D CA 0.031 53.988 54.000 -0.072 0.000 0.861 235 D CB -0.013 40.678 40.800 -0.182 0.000 0.985 235 D HN 0.033 nan 8.370 nan 0.000 0.493 236 L N 1.326 122.504 121.223 -0.075 0.000 1.990 236 L HA -0.207 4.130 4.340 -0.006 0.000 0.213 236 L C 1.867 178.744 176.870 0.012 0.000 1.072 236 L CA 1.829 56.636 54.840 -0.054 0.000 0.755 236 L CB -0.385 41.634 42.059 -0.066 0.000 0.889 236 L HN -0.088 nan 8.230 nan 0.000 0.432 237 E N 0.441 120.651 120.200 0.017 0.000 2.026 237 E HA -0.287 4.060 4.350 -0.006 0.000 0.206 237 E C 1.989 178.623 176.600 0.057 0.000 1.028 237 E CA 1.952 58.371 56.400 0.032 0.000 0.845 237 E CB -0.490 29.227 29.700 0.028 0.000 0.772 237 E HN 0.597 nan 8.360 nan 0.000 0.462 238 K N 0.017 120.465 120.400 0.080 0.000 1.986 238 K HA -0.209 4.107 4.320 -0.006 0.000 0.230 238 K C 1.533 178.214 176.600 0.135 0.000 1.048 238 K CA 1.635 57.992 56.287 0.116 0.000 1.008 238 K CB -0.856 31.764 32.500 0.200 0.000 0.737 238 K HN 0.049 nan 8.250 nan 0.000 0.447 239 Y N 0.000 120.276 120.300 -0.040 0.000 2.660 239 Y HA 0.000 4.546 4.550 -0.006 0.000 0.201 239 Y CA 0.000 58.077 58.100 -0.038 0.000 1.940 239 Y CB 0.000 38.430 38.460 -0.049 0.000 1.050 239 Y HN 0.000 nan 8.280 nan 0.000 0.758