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 1rjl_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGSV LVRPGASVKL ScKASGFTFT SSWMHWAKQR PGQGLEWIGE DATA SEQUENCE IHPNSGNTHY NEKFKGKATL TVDTSSSTAY VDLSSLTSED SAVYYcARMR DATA SEQUENCE YGDYYAMDNW GQGTSVTVSS AKTTAPPVYP LAPVCGDTTG SSVTLGcLVK DATA SEQUENCE GYFPESVTLL WNSGSLSSGV HTFPAVLQSD LYTLSSSVTV TSSTWPSQSI DATA SEQUENCE TcNVAHPASS TKVDKKIEPR G 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.055 176.000 0.091 0.000 1.003 1 Q CA 0.000 55.838 55.803 0.058 0.000 1.022 1 Q CB 0.000 28.761 28.738 0.039 0.000 1.108 2 V N 2.835 122.819 119.914 0.117 0.000 2.583 2 V HA -0.064 4.056 4.120 -0.000 0.000 0.302 2 V C 0.357 176.538 176.094 0.146 0.000 1.033 2 V CA 0.950 63.366 62.300 0.194 0.000 1.194 2 V CB -0.418 31.443 31.823 0.063 0.000 0.879 2 V HN 0.644 nan 8.190 nan 0.000 0.482 3 Q N 5.006 124.919 119.800 0.188 0.000 2.397 3 Q HA 0.701 5.041 4.340 -0.000 0.000 0.275 3 Q C -1.283 174.804 176.000 0.145 0.000 1.090 3 Q CA -0.857 55.020 55.803 0.124 0.000 0.809 3 Q CB 3.044 31.829 28.738 0.078 0.000 1.362 3 Q HN 0.608 nan 8.270 nan 0.000 0.431 4 L N 2.365 123.651 121.223 0.104 0.000 2.415 4 L HA 0.391 4.731 4.340 -0.000 0.000 0.268 4 L C -0.915 175.990 176.870 0.059 0.000 0.984 4 L CA -0.541 54.350 54.840 0.086 0.000 0.853 4 L CB 1.882 43.979 42.059 0.063 0.000 1.215 4 L HN 0.468 nan 8.230 nan 0.000 0.419 5 Q N 3.120 122.944 119.800 0.040 0.000 2.274 5 Q HA 0.460 4.800 4.340 -0.000 0.000 0.256 5 Q C -0.981 175.040 176.000 0.035 0.000 0.927 5 Q CA -0.065 55.758 55.803 0.033 0.000 0.939 5 Q CB 1.833 30.580 28.738 0.015 0.000 1.201 5 Q HN 0.444 nan 8.270 nan 0.000 0.426 6 Q N 2.779 122.612 119.800 0.054 0.000 2.372 6 Q HA 0.495 4.835 4.340 -0.000 0.000 0.273 6 Q C -2.334 173.702 176.000 0.061 0.000 1.078 6 Q CA -2.169 53.677 55.803 0.072 0.000 0.806 6 Q CB 2.042 30.842 28.738 0.104 0.000 1.332 6 Q HN 0.474 nan 8.270 nan 0.000 0.435 7 P HA 0.023 nan 4.420 nan 0.000 0.271 7 P C 0.286 177.613 177.300 0.044 0.000 1.218 7 P CA 0.007 63.133 63.100 0.043 0.000 0.780 7 P CB 0.961 32.684 31.700 0.038 0.000 0.901 8 G N 1.896 110.715 108.800 0.032 0.000 2.421 8 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.216 8 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.216 8 G C 0.296 175.212 174.900 0.026 0.000 1.171 8 G CA 0.861 45.978 45.100 0.028 0.000 0.775 8 G HN 0.820 nan 8.290 nan 0.000 0.543 9 S N -2.554 113.159 115.700 0.022 0.000 2.552 9 S HA 0.565 5.035 4.470 -0.000 0.000 0.272 9 S C -1.578 173.033 174.600 0.018 0.000 1.150 9 S CA -0.645 57.569 58.200 0.022 0.000 0.849 9 S CB 2.244 65.450 63.200 0.010 0.000 1.113 9 S HN 0.787 nan 8.310 nan 0.000 0.458 10 V N 1.966 121.894 119.914 0.023 0.000 2.888 10 V HA 0.820 4.940 4.120 -0.000 0.000 0.309 10 V C -1.751 174.358 176.094 0.025 0.000 1.114 10 V CA -0.837 61.474 62.300 0.018 0.000 0.940 10 V CB 1.893 33.724 31.823 0.013 0.000 1.021 10 V HN 1.117 nan 8.190 nan 0.000 0.426 11 L N 6.532 127.771 121.223 0.027 0.000 2.329 11 L HA 0.927 5.267 4.340 -0.000 0.000 0.279 11 L C -0.926 175.982 176.870 0.063 0.000 1.014 11 L CA -0.067 54.804 54.840 0.053 0.000 0.814 11 L CB 1.701 43.791 42.059 0.052 0.000 1.257 11 L HN 0.684 nan 8.230 nan 0.000 0.424 12 V N 5.157 125.119 119.914 0.082 0.000 2.932 12 V HA 0.636 4.756 4.120 -0.000 0.000 0.307 12 V C -0.661 175.478 176.094 0.076 0.000 1.147 12 V CA -0.736 61.601 62.300 0.062 0.000 0.951 12 V CB 2.185 34.026 31.823 0.032 0.000 1.031 12 V HN 0.875 nan 8.190 nan 0.000 0.426 13 R N 5.043 125.578 120.500 0.059 0.000 2.582 13 R HA 0.515 4.855 4.340 -0.000 0.000 0.271 13 R C -2.548 173.775 176.300 0.039 0.000 1.078 13 R CA -1.798 54.333 56.100 0.051 0.000 1.127 13 R CB 0.136 30.458 30.300 0.036 0.000 1.038 13 R HN 0.525 nan 8.270 nan 0.000 0.500 14 P HA 0.070 nan 4.420 nan 0.000 0.268 14 P C 0.464 177.774 177.300 0.018 0.000 1.205 14 P CA 0.808 63.925 63.100 0.027 0.000 0.771 14 P CB 0.746 32.458 31.700 0.021 0.000 0.858 15 G N 1.038 109.847 108.800 0.016 0.000 2.328 15 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.256 15 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.256 15 G C 0.645 175.548 174.900 0.004 0.000 1.014 15 G CA 0.311 45.416 45.100 0.008 0.000 0.620 15 G HN 0.853 nan 8.290 nan 0.000 0.530 16 A N -0.091 122.733 122.820 0.006 0.000 2.256 16 A HA 0.832 5.152 4.320 -0.000 0.000 0.276 16 A C 0.940 178.519 177.584 -0.008 0.000 1.259 16 A CA 1.236 53.273 52.037 -0.000 0.000 0.813 16 A CB 0.361 19.364 19.000 0.005 0.000 1.200 16 A HN 2.100 nan 8.150 nan 0.000 0.506 17 S N -2.503 113.187 115.700 -0.017 0.000 2.632 17 S HA 0.722 5.192 4.470 -0.000 0.000 0.289 17 S C -0.933 173.642 174.600 -0.041 0.000 1.115 17 S CA -0.346 57.834 58.200 -0.032 0.000 0.889 17 S CB 1.286 64.464 63.200 -0.038 0.000 1.116 17 S HN 1.807 nan 8.310 nan 0.000 0.486 18 V N 0.458 120.332 119.914 -0.066 0.000 3.049 18 V HA 0.817 4.937 4.120 -0.000 0.000 0.309 18 V C -1.691 174.345 176.094 -0.096 0.000 1.148 18 V CA -0.799 61.456 62.300 -0.074 0.000 0.990 18 V CB 2.382 34.155 31.823 -0.084 0.000 1.039 18 V HN 1.152 nan 8.190 nan 0.000 0.430 19 K N 4.920 125.279 120.400 -0.067 0.000 2.358 19 K HA 0.701 5.021 4.320 -0.000 0.000 0.260 19 K C -1.647 174.944 176.600 -0.015 0.000 0.956 19 K CA -0.321 55.940 56.287 -0.044 0.000 0.834 19 K CB 1.261 33.755 32.500 -0.009 0.000 1.102 19 K HN 0.670 nan 8.250 nan 0.000 0.431 20 L N 3.651 124.837 121.223 -0.061 0.000 2.307 20 L HA 0.520 4.859 4.340 -0.000 0.000 0.284 20 L C -0.205 176.695 176.870 0.051 0.000 1.023 20 L CA -0.873 53.943 54.840 -0.040 0.000 0.810 20 L CB 1.881 43.836 42.059 -0.173 0.000 1.231 20 L HN 0.808 nan 8.230 nan 0.000 0.423 21 S N 1.031 116.778 115.700 0.078 0.000 2.621 21 S HA 0.656 5.126 4.470 -0.000 0.000 0.302 21 S C -0.682 173.962 174.600 0.074 0.000 1.093 21 S CA -0.794 57.359 58.200 -0.079 0.000 1.017 21 S CB 2.050 65.158 63.200 -0.153 0.000 1.077 21 S HN 0.733 nan 8.310 nan 0.000 0.517 22 c N 2.678 121.268 118.600 -0.016 0.000 2.781 22 c HA 0.584 5.154 4.570 -0.000 0.000 0.348 22 c C -0.636 173.427 174.090 -0.045 0.000 1.051 22 c CA -0.568 55.777 56.329 0.026 0.000 1.347 22 c CB -0.338 42.188 42.510 0.025 0.000 1.846 22 c HN 1.102 nan 8.230 nan 0.000 0.473 23 K N 4.390 124.756 120.400 -0.056 0.000 2.276 23 K HA 0.691 5.011 4.320 -0.000 0.000 0.285 23 K C 0.125 176.705 176.600 -0.034 0.000 1.062 23 K CA 0.034 56.269 56.287 -0.088 0.000 0.918 23 K CB 0.991 33.436 32.500 -0.091 0.000 1.055 23 K HN 0.860 nan 8.250 nan 0.000 0.477 24 A N 2.984 125.775 122.820 -0.048 0.000 2.303 24 A HA 0.623 4.943 4.320 -0.000 0.000 0.317 24 A C -0.841 176.653 177.584 -0.151 0.000 1.149 24 A CA -0.474 51.574 52.037 0.017 0.000 0.822 24 A CB 0.907 20.041 19.000 0.224 0.000 1.131 24 A HN 0.822 nan 8.150 nan 0.000 0.493 25 S N -0.207 115.429 115.700 -0.107 0.000 2.547 25 S HA 0.707 5.176 4.470 -0.000 0.000 0.270 25 S C 0.228 174.822 174.600 -0.010 0.000 1.150 25 S CA 0.184 58.301 58.200 -0.139 0.000 0.850 25 S CB 1.074 64.235 63.200 -0.065 0.000 1.118 25 S HN 2.619 nan 8.310 nan 0.000 0.461 26 G N 0.287 109.078 108.800 -0.015 0.000 2.179 26 G HA2 0.002 3.961 3.960 -0.000 0.000 0.220 26 G HA3 0.002 3.961 3.960 -0.000 0.000 0.220 26 G C -0.206 174.846 174.900 0.254 0.000 0.990 26 G CA 0.384 45.564 45.100 0.134 0.000 0.646 26 G HN 2.040 nan 8.290 nan 0.000 0.517 27 F N -1.863 118.106 119.950 0.032 0.000 2.817 27 F HA 0.722 5.249 4.527 -0.000 0.000 0.317 27 F C -0.236 175.599 175.800 0.058 0.000 1.168 27 F CA -0.848 57.171 58.000 0.032 0.000 0.911 27 F CB 0.519 39.531 39.000 0.020 0.000 1.337 27 F HN 0.006 nan 8.300 nan 0.000 0.464 28 T N 2.753 117.384 114.554 0.129 0.000 2.743 28 T HA 0.125 4.475 4.350 -0.000 0.000 0.290 28 T C 0.464 175.201 174.700 0.062 0.000 0.908 28 T CA 0.020 62.145 62.100 0.042 0.000 1.092 28 T CB 0.061 68.980 68.868 0.085 0.000 0.882 28 T HN 0.593 nan 8.240 nan 0.000 0.531 29 F N 3.696 123.491 119.950 -0.259 0.000 2.102 29 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 29 F C 2.676 178.439 175.800 -0.062 0.000 1.105 29 F CA 1.923 59.809 58.000 -0.191 0.000 1.239 29 F CB -0.421 38.425 39.000 -0.257 0.000 0.991 29 F HN 0.624 nan 8.300 nan 0.000 0.474 30 T N -3.284 111.313 114.554 0.071 0.000 3.007 30 T HA -0.142 4.208 4.350 -0.000 0.000 0.270 30 T C 1.780 176.378 174.700 -0.171 0.000 1.107 30 T CA 1.083 63.141 62.100 -0.071 0.000 1.118 30 T CB -0.585 68.275 68.868 -0.014 0.000 0.889 30 T HN 0.239 nan 8.240 nan 0.000 0.506 31 S N 0.320 115.976 115.700 -0.073 0.000 2.583 31 S HA 0.433 4.903 4.470 -0.000 0.000 0.239 31 S C 0.282 174.867 174.600 -0.024 0.000 0.966 31 S CA -0.761 57.423 58.200 -0.026 0.000 0.973 31 S CB -0.408 62.820 63.200 0.047 0.000 0.794 31 S HN 0.506 nan 8.310 nan 0.000 0.463 32 S N 0.076 115.698 115.700 -0.131 0.000 2.801 32 S HA 0.718 5.188 4.470 -0.000 0.000 0.312 32 S C -1.609 172.789 174.600 -0.337 0.000 1.112 32 S CA -0.749 57.396 58.200 -0.092 0.000 0.943 32 S CB 0.521 63.780 63.200 0.099 0.000 1.269 32 S HN 0.548 nan 8.310 nan 0.000 0.558 33 W N 1.229 122.576 121.300 0.078 0.000 2.631 33 W HA 0.541 5.200 4.660 -0.000 0.000 0.321 33 W C -0.861 175.724 176.519 0.110 0.000 1.004 33 W CA -0.423 57.004 57.345 0.137 0.000 1.291 33 W CB 0.779 30.402 29.460 0.272 0.000 1.300 33 W HN 0.186 nan 8.180 nan 0.000 0.422 34 M N 3.917 123.638 119.600 0.202 0.000 2.264 34 M HA 0.395 4.874 4.480 -0.000 0.000 0.352 34 M C -0.049 176.319 176.300 0.113 0.000 1.173 34 M CA -0.318 55.041 55.300 0.098 0.000 1.075 34 M CB 0.777 33.365 32.600 -0.019 0.000 1.621 34 M HN 0.468 nan 8.290 nan 0.000 0.457 35 H N 0.430 119.392 119.070 -0.180 0.000 2.797 35 H HA 0.462 5.018 4.556 -0.000 0.000 0.372 35 H C -1.466 173.619 175.328 -0.405 0.000 1.168 35 H CA -0.522 55.446 56.048 -0.133 0.000 1.163 35 H CB 2.124 31.891 29.762 0.007 0.000 1.778 35 H HN 0.646 nan 8.280 nan 0.000 0.551 36 W N 0.517 121.764 121.300 -0.089 0.000 2.819 36 W HA 0.614 5.274 4.660 -0.000 0.000 0.337 36 W C -0.736 175.719 176.519 -0.107 0.000 1.077 36 W CA -0.446 56.842 57.345 -0.094 0.000 1.226 36 W CB 1.986 31.365 29.460 -0.135 0.000 1.419 36 W HN 0.643 nan 8.180 nan 0.000 0.502 37 A N 2.419 125.402 122.820 0.272 0.000 2.587 37 A HA 0.872 5.192 4.320 -0.000 0.000 0.293 37 A C -1.386 176.350 177.584 0.254 0.000 1.087 37 A CA -1.113 51.079 52.037 0.259 0.000 0.692 37 A CB 1.822 21.057 19.000 0.392 0.000 1.291 37 A HN 0.581 nan 8.150 nan 0.000 0.407 38 K N 0.503 120.972 120.400 0.116 0.000 2.375 38 K HA 0.755 5.074 4.320 -0.000 0.000 0.249 38 K C -0.982 175.633 176.600 0.024 0.000 0.942 38 K CA -0.667 55.544 56.287 -0.127 0.000 0.806 38 K CB 2.096 34.327 32.500 -0.448 0.000 1.227 38 K HN 0.649 nan 8.250 nan 0.000 0.430 39 Q N 2.677 122.453 119.800 -0.040 0.000 2.294 39 Q HA 0.286 4.626 4.340 -0.000 0.000 0.264 39 Q C -1.341 174.658 176.000 -0.001 0.000 0.992 39 Q CA -0.646 55.193 55.803 0.061 0.000 0.747 39 Q CB 1.705 30.563 28.738 0.201 0.000 1.262 39 Q HN 0.663 nan 8.270 nan 0.000 0.452 40 R N 3.415 123.927 120.500 0.021 0.000 2.459 40 R HA 0.379 4.719 4.340 -0.000 0.000 0.281 40 R C -2.310 174.018 176.300 0.047 0.000 1.050 40 R CA -1.726 54.391 56.100 0.029 0.000 1.055 40 R CB 0.643 30.972 30.300 0.048 0.000 1.045 40 R HN 0.460 nan 8.270 nan 0.000 0.495 41 P HA -0.115 nan 4.420 nan 0.000 0.257 41 P C 0.265 177.596 177.300 0.050 0.000 1.162 41 P CA 1.270 64.402 63.100 0.052 0.000 0.762 41 P CB 0.311 32.046 31.700 0.059 0.000 0.753 42 G N 3.206 112.034 108.800 0.047 0.000 2.244 42 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.274 42 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.274 42 G C 0.890 175.816 174.900 0.043 0.000 1.002 42 G CA 0.340 45.465 45.100 0.041 0.000 0.740 42 G HN 0.599 nan 8.290 nan 0.000 0.516 43 Q N -1.046 118.785 119.800 0.050 0.000 2.378 43 Q HA 0.416 4.756 4.340 -0.000 0.000 0.216 43 Q C 1.456 177.492 176.000 0.061 0.000 0.892 43 Q CA 0.710 56.546 55.803 0.054 0.000 0.931 43 Q CB 0.797 29.570 28.738 0.059 0.000 1.086 43 Q HN 1.471 nan 8.270 nan 0.000 0.528 44 G N 0.634 109.473 108.800 0.065 0.000 2.483 44 G HA2 -0.148 3.811 3.960 -0.000 0.000 0.521 44 G HA3 -0.148 3.811 3.960 -0.000 0.000 0.521 44 G C -1.411 173.553 174.900 0.106 0.000 1.278 44 G CA -1.003 44.141 45.100 0.073 0.000 0.965 44 G HN 0.083 nan 8.290 nan 0.000 0.504 45 L N 0.714 122.012 121.223 0.125 0.000 2.307 45 L HA 0.625 4.965 4.340 -0.000 0.000 0.284 45 L C 0.208 177.212 176.870 0.224 0.000 1.023 45 L CA -0.634 54.318 54.840 0.186 0.000 0.810 45 L CB 1.734 43.914 42.059 0.202 0.000 1.231 45 L HN 0.637 nan 8.230 nan 0.000 0.423 46 E N 1.852 122.212 120.200 0.266 0.000 2.199 46 E HA 0.212 4.562 4.350 -0.000 0.000 0.269 46 E C -1.573 175.264 176.600 0.394 0.000 0.899 46 E CA -0.736 55.868 56.400 0.340 0.000 0.772 46 E CB 2.193 32.128 29.700 0.391 0.000 1.155 46 E HN 0.385 nan 8.360 nan 0.000 0.408 47 W N 4.211 125.652 121.300 0.235 0.000 2.315 47 W HA 0.317 4.977 4.660 -0.000 0.000 0.316 47 W C -0.134 176.481 176.519 0.161 0.000 1.211 47 W CA -0.206 57.254 57.345 0.191 0.000 1.201 47 W CB 0.501 30.073 29.460 0.187 0.000 1.184 47 W HN 0.625 nan 8.180 nan 0.000 0.544 48 I N 3.808 124.042 120.570 -0.559 0.000 2.899 48 I HA 0.411 4.581 4.170 -0.000 0.000 0.257 48 I C 1.281 176.806 176.117 -0.987 0.000 1.115 48 I CA 0.683 61.539 61.300 -0.741 0.000 1.451 48 I CB -0.162 37.447 38.000 -0.651 0.000 1.251 48 I HN 0.557 nan 8.210 nan 0.000 0.456 49 G N 0.523 108.442 108.800 -1.468 0.000 2.320 49 G HA2 0.278 4.237 3.960 -0.000 0.000 0.296 49 G HA3 0.278 4.237 3.960 -0.000 0.000 0.296 49 G C -1.935 172.495 174.900 -0.783 0.000 1.306 49 G CA -0.534 43.738 45.100 -1.380 0.000 0.836 49 G HN 0.075 nan 8.290 nan 0.000 0.517 50 E N -0.952 118.966 120.200 -0.470 0.000 2.340 50 E HA 0.722 5.072 4.350 -0.000 0.000 0.273 50 E C -1.658 174.872 176.600 -0.118 0.000 0.891 50 E CA -0.926 55.245 56.400 -0.381 0.000 0.757 50 E CB 2.600 32.082 29.700 -0.363 0.000 1.231 50 E HN 0.624 nan 8.360 nan 0.000 0.439 51 I N 2.855 123.423 120.570 -0.003 0.000 2.619 51 I HA 0.257 4.427 4.170 -0.000 0.000 0.292 51 I C -1.591 174.579 176.117 0.089 0.000 1.100 51 I CA -0.847 60.477 61.300 0.040 0.000 1.043 51 I CB 1.742 39.747 38.000 0.009 0.000 1.239 51 I HN 0.695 nan 8.210 nan 0.000 0.420 52 H N 8.958 127.964 119.070 -0.108 0.000 2.787 52 H HA 0.444 5.000 4.556 -0.000 0.000 0.275 52 H C -2.215 172.927 175.328 -0.310 0.000 1.183 52 H CA -2.452 53.345 56.048 -0.418 0.000 1.290 52 H CB 1.036 30.469 29.762 -0.549 0.000 1.438 52 H HN 0.306 nan 8.280 nan 0.000 0.487 53 P HA -0.263 nan 4.420 nan 0.000 0.218 53 P C 1.521 178.634 177.300 -0.311 0.000 1.150 53 P CA 1.352 64.259 63.100 -0.322 0.000 0.841 53 P CB 0.289 31.644 31.700 -0.575 0.000 0.784 54 N N -0.873 117.480 118.700 -0.579 0.000 2.453 54 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 54 N C 1.082 176.398 175.510 -0.324 0.000 1.041 54 N CA 1.715 54.493 53.050 -0.453 0.000 0.900 54 N CB 0.207 38.337 38.487 -0.595 0.000 0.961 54 N HN 0.217 nan 8.380 nan 0.000 0.443 55 S N -2.651 112.853 115.700 -0.328 0.000 2.691 55 S HA 0.333 4.803 4.470 -0.000 0.000 0.258 55 S C 1.260 175.809 174.600 -0.085 0.000 1.078 55 S CA 0.568 58.675 58.200 -0.155 0.000 1.000 55 S CB 0.712 63.849 63.200 -0.105 0.000 0.942 55 S HN 0.297 nan 8.310 nan 0.000 0.521 56 G N 2.064 110.811 108.800 -0.088 0.000 2.176 56 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.232 56 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.232 56 G C -0.224 174.666 174.900 -0.016 0.000 0.986 56 G CA -0.138 44.944 45.100 -0.030 0.000 0.643 56 G HN 0.473 nan 8.290 nan 0.000 0.522 57 N N 1.714 120.406 118.700 -0.013 0.000 2.454 57 N HA 0.407 5.147 4.740 -0.000 0.000 0.254 57 N C 0.683 176.156 175.510 -0.062 0.000 1.228 57 N CA 1.500 54.539 53.050 -0.018 0.000 0.900 57 N CB 0.973 39.479 38.487 0.031 0.000 1.089 57 N HN 0.746 nan 8.380 nan 0.000 0.449 58 T N -1.026 113.429 114.554 -0.165 0.000 2.887 58 T HA 0.463 4.813 4.350 -0.000 0.000 0.292 58 T C -0.880 173.544 174.700 -0.459 0.000 1.087 58 T CA -0.822 61.122 62.100 -0.261 0.000 1.009 58 T CB 2.110 70.812 68.868 -0.276 0.000 1.203 58 T HN 0.407 nan 8.240 nan 0.000 0.518 59 H N 0.305 119.302 119.070 -0.122 0.000 3.018 59 H HA 0.379 4.935 4.556 -0.000 0.000 0.334 59 H C -1.502 173.746 175.328 -0.134 0.000 0.983 59 H CA -0.375 55.700 56.048 0.047 0.000 1.363 59 H CB 1.107 30.980 29.762 0.186 0.000 1.668 59 H HN 0.624 nan 8.280 nan 0.000 0.513 60 Y N 1.044 121.443 120.300 0.165 0.000 2.534 60 Y HA 0.138 4.688 4.550 -0.000 0.000 0.329 60 Y C 0.955 176.962 175.900 0.177 0.000 1.154 60 Y CA -0.788 57.343 58.100 0.052 0.000 1.192 60 Y CB 1.197 39.693 38.460 0.059 0.000 1.275 60 Y HN 0.495 nan 8.280 nan 0.000 0.491 61 N N 2.221 121.126 118.700 0.342 0.000 2.420 61 N HA 0.009 4.749 4.740 -0.000 0.000 0.249 61 N C 0.866 176.596 175.510 0.367 0.000 1.033 61 N CA -0.301 53.017 53.050 0.448 0.000 0.944 61 N CB 0.692 39.517 38.487 0.564 0.000 1.113 61 N HN 0.726 nan 8.380 nan 0.000 0.502 62 E N 4.483 124.844 120.200 0.268 0.000 2.197 62 E HA -0.336 4.014 4.350 -0.000 0.000 0.205 62 E C 0.528 177.176 176.600 0.080 0.000 1.029 62 E CA 1.742 58.237 56.400 0.158 0.000 0.828 62 E CB -0.554 29.220 29.700 0.122 0.000 0.737 62 E HN 0.859 nan 8.360 nan 0.000 0.464 63 K N -0.525 119.892 120.400 0.028 0.000 2.551 63 K HA 0.069 4.389 4.320 -0.000 0.000 0.192 63 K C 0.961 177.323 176.600 -0.396 0.000 1.027 63 K CA 0.616 56.792 56.287 -0.186 0.000 1.059 63 K CB -0.176 32.160 32.500 -0.274 0.000 0.831 63 K HN 0.131 nan 8.250 nan 0.000 0.508 64 F N 0.821 120.814 119.950 0.072 0.000 2.831 64 F HA 0.285 4.812 4.527 -0.000 0.000 0.334 64 F C 1.518 177.307 175.800 -0.018 0.000 1.071 64 F CA -0.726 57.307 58.000 0.055 0.000 1.172 64 F CB 0.564 39.622 39.000 0.097 0.000 1.054 64 F HN -0.190 nan 8.300 nan 0.000 0.572 65 K N 0.623 121.074 120.400 0.085 0.000 2.090 65 K HA -0.244 4.076 4.320 -0.000 0.000 0.218 65 K C 2.181 178.682 176.600 -0.164 0.000 1.055 65 K CA 1.885 58.090 56.287 -0.137 0.000 0.941 65 K CB -0.797 31.650 32.500 -0.088 0.000 0.722 65 K HN 0.395 nan 8.250 nan 0.000 0.458 66 G N 0.111 108.868 108.800 -0.071 0.000 2.777 66 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.211 66 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.211 66 G C 1.448 176.330 174.900 -0.030 0.000 1.149 66 G CA 0.257 45.319 45.100 -0.064 0.000 0.785 66 G HN 0.092 nan 8.290 nan 0.000 0.536 67 K N 0.513 120.928 120.400 0.025 0.000 2.099 67 K HA 0.427 4.747 4.320 -0.000 0.000 0.203 67 K C 0.995 177.629 176.600 0.057 0.000 1.047 67 K CA 0.802 57.131 56.287 0.070 0.000 0.963 67 K CB 0.032 32.633 32.500 0.168 0.000 0.759 67 K HN 0.180 nan 8.250 nan 0.000 0.451 68 A N 0.017 122.889 122.820 0.085 0.000 2.355 68 A HA 0.611 4.931 4.320 -0.000 0.000 0.324 68 A C -0.889 176.719 177.584 0.040 0.000 1.117 68 A CA -0.379 51.676 52.037 0.030 0.000 0.785 68 A CB 1.117 20.126 19.000 0.015 0.000 1.254 68 A HN 0.294 nan 8.150 nan 0.000 0.453 69 T N 0.217 114.784 114.554 0.021 0.000 2.928 69 T HA 0.636 4.986 4.350 -0.000 0.000 0.296 69 T C -0.723 174.010 174.700 0.056 0.000 1.000 69 T CA -0.490 61.673 62.100 0.106 0.000 0.989 69 T CB 0.410 69.280 68.868 0.004 0.000 1.005 69 T HN 0.481 nan 8.240 nan 0.000 0.442 70 L N 3.687 124.987 121.223 0.129 0.000 2.325 70 L HA 0.804 5.144 4.340 -0.000 0.000 0.279 70 L C 0.682 177.584 176.870 0.053 0.000 1.054 70 L CA -0.699 54.129 54.840 -0.020 0.000 0.804 70 L CB 1.707 43.704 42.059 -0.104 0.000 1.200 70 L HN 1.077 nan 8.230 nan 0.000 0.436 71 T N -0.394 114.216 114.554 0.094 0.000 2.816 71 T HA 0.776 5.126 4.350 -0.000 0.000 0.299 71 T C -0.547 174.310 174.700 0.260 0.000 1.230 71 T CA -0.701 61.474 62.100 0.124 0.000 1.007 71 T CB 1.935 70.833 68.868 0.050 0.000 1.289 71 T HN 0.511 nan 8.240 nan 0.000 0.508 72 V N -2.336 117.728 119.914 0.250 0.000 3.165 72 V HA 0.860 4.980 4.120 -0.000 0.000 0.309 72 V C -1.806 174.459 176.094 0.285 0.000 1.267 72 V CA -0.848 61.673 62.300 0.367 0.000 1.067 72 V CB 2.136 34.186 31.823 0.378 0.000 1.082 72 V HN 1.181 nan 8.190 nan 0.000 0.451 73 D N 0.300 120.861 120.400 0.268 0.000 2.323 73 D HA 0.199 4.839 4.640 -0.000 0.000 0.242 73 D C 0.942 177.240 176.300 -0.003 0.000 1.347 73 D CA 0.521 54.597 54.000 0.127 0.000 0.988 73 D CB 2.003 42.902 40.800 0.165 0.000 1.314 73 D HN 0.981 nan 8.370 nan 0.000 0.564 74 T N -0.261 114.321 114.554 0.048 0.000 2.803 74 T HA -0.215 4.135 4.350 -0.000 0.000 0.269 74 T C 1.826 176.466 174.700 -0.100 0.000 1.052 74 T CA 1.783 63.890 62.100 0.012 0.000 1.136 74 T CB -0.229 68.677 68.868 0.064 0.000 0.864 74 T HN 0.267 nan 8.240 nan 0.000 0.467 75 S N 2.096 117.751 115.700 -0.075 0.000 2.423 75 S HA -0.040 4.430 4.470 -0.000 0.000 0.231 75 S C 2.075 176.603 174.600 -0.121 0.000 1.014 75 S CA 0.854 59.005 58.200 -0.081 0.000 0.965 75 S CB -0.536 62.635 63.200 -0.048 0.000 0.785 75 S HN 0.792 nan 8.310 nan 0.000 0.495 76 S N -0.221 115.385 115.700 -0.156 0.000 2.629 76 S HA 0.387 4.857 4.470 -0.000 0.000 0.236 76 S C 0.315 174.716 174.600 -0.331 0.000 1.010 76 S CA 0.008 58.102 58.200 -0.176 0.000 0.981 76 S CB -0.229 62.916 63.200 -0.092 0.000 0.919 76 S HN 0.301 nan 8.310 nan 0.000 0.514 77 S N 1.150 116.509 115.700 -0.569 0.000 3.608 77 S HA -0.117 4.353 4.470 -0.000 0.000 0.382 77 S C -0.154 173.820 174.600 -1.043 0.000 0.945 77 S CA 0.944 58.429 58.200 -1.191 0.000 1.256 77 S CB -2.076 60.677 63.200 -0.745 0.000 0.913 77 S HN 0.793 nan 8.310 nan 0.000 0.518 78 T N 1.279 115.388 114.554 -0.742 0.000 2.886 78 T HA 0.726 5.076 4.350 -0.000 0.000 0.292 78 T C -0.025 174.643 174.700 -0.055 0.000 1.012 78 T CA 0.014 61.903 62.100 -0.351 0.000 0.982 78 T CB 1.944 70.609 68.868 -0.339 0.000 1.018 78 T HN 0.602 nan 8.240 nan 0.000 0.451 79 A N 2.634 125.483 122.820 0.049 0.000 2.325 79 A HA 0.885 5.205 4.320 -0.000 0.000 0.333 79 A C -1.546 176.092 177.584 0.090 0.000 1.155 79 A CA -0.557 51.657 52.037 0.295 0.000 0.814 79 A CB 0.604 19.874 19.000 0.451 0.000 1.206 79 A HN 0.784 nan 8.150 nan 0.000 0.482 80 Y N -0.392 120.062 120.300 0.257 0.000 2.605 80 Y HA 0.624 5.174 4.550 -0.000 0.000 0.343 80 Y C -0.253 175.448 175.900 -0.332 0.000 1.036 80 Y CA -0.940 57.167 58.100 0.012 0.000 1.065 80 Y CB 2.392 40.837 38.460 -0.025 0.000 1.288 80 Y HN 0.442 nan 8.280 nan 0.000 0.481 81 V N 1.474 121.154 119.914 -0.391 0.000 2.686 81 V HA 0.379 4.499 4.120 -0.000 0.000 0.306 81 V C -1.326 174.573 176.094 -0.324 0.000 1.065 81 V CA -1.019 60.926 62.300 -0.592 0.000 0.894 81 V CB 2.110 33.269 31.823 -1.106 0.000 1.004 81 V HN 0.697 nan 8.190 nan 0.000 0.424 82 D N 3.855 124.121 120.400 -0.223 0.000 2.408 82 D HA 0.581 5.221 4.640 -0.000 0.000 0.243 82 D C -1.116 175.095 176.300 -0.150 0.000 1.075 82 D CA -0.319 53.586 54.000 -0.158 0.000 0.832 82 D CB 2.642 43.377 40.800 -0.108 0.000 1.162 82 D HN 0.190 nan 8.370 nan 0.000 0.515 83 L N 1.976 123.106 121.223 -0.154 0.000 2.296 83 L HA 0.289 4.629 4.340 -0.000 0.000 0.286 83 L C 0.590 177.419 176.870 -0.069 0.000 1.023 83 L CA -0.504 54.268 54.840 -0.114 0.000 0.812 83 L CB 1.584 43.543 42.059 -0.167 0.000 1.223 83 L HN 0.277 nan 8.230 nan 0.000 0.421 84 S N 0.246 115.924 115.700 -0.037 0.000 2.593 84 S HA 0.614 5.084 4.470 -0.000 0.000 0.297 84 S C 0.128 174.722 174.600 -0.009 0.000 1.112 84 S CA -0.158 58.026 58.200 -0.027 0.000 1.043 84 S CB 1.428 64.611 63.200 -0.029 0.000 1.054 84 S HN 0.851 nan 8.310 nan 0.000 0.516 85 S N 0.837 116.532 115.700 -0.008 0.000 3.336 85 S HA -0.170 4.300 4.470 -0.000 0.000 0.362 85 S C 0.195 174.803 174.600 0.013 0.000 0.941 85 S CA 0.258 58.459 58.200 0.001 0.000 1.297 85 S CB -2.423 60.777 63.200 -0.000 0.000 0.915 85 S HN 0.781 nan 8.310 nan 0.000 0.527 86 L N 1.366 122.598 121.223 0.016 0.000 2.483 86 L HA 0.491 4.830 4.340 -0.000 0.000 0.275 86 L C 1.336 178.230 176.870 0.040 0.000 1.220 86 L CA 0.476 55.336 54.840 0.033 0.000 0.833 86 L CB 0.079 42.157 42.059 0.031 0.000 1.102 86 L HN 0.824 nan 8.230 nan 0.000 0.490 87 T N -2.951 111.637 114.554 0.057 0.000 2.669 87 T HA 0.267 4.617 4.350 -0.000 0.000 0.283 87 T C 0.723 175.465 174.700 0.070 0.000 1.019 87 T CA -0.374 61.758 62.100 0.053 0.000 1.039 87 T CB 1.343 70.239 68.868 0.046 0.000 1.374 87 T HN 0.379 nan 8.240 nan 0.000 0.523 88 S N 0.077 115.815 115.700 0.063 0.000 2.402 88 S HA -0.033 4.437 4.470 -0.000 0.000 0.229 88 S C 1.643 176.296 174.600 0.088 0.000 1.021 88 S CA 1.162 59.407 58.200 0.074 0.000 0.974 88 S CB -0.502 62.732 63.200 0.057 0.000 0.800 88 S HN 0.782 nan 8.310 nan 0.000 0.484 89 E N 1.049 121.297 120.200 0.081 0.000 2.463 89 E HA -0.101 4.249 4.350 -0.000 0.000 0.201 89 E C 0.673 177.353 176.600 0.133 0.000 1.045 89 E CA 0.641 57.096 56.400 0.091 0.000 0.872 89 E CB -0.043 29.699 29.700 0.071 0.000 0.797 89 E HN 0.429 nan 8.360 nan 0.000 0.538 90 D N 0.192 120.683 120.400 0.153 0.000 2.367 90 D HA 0.027 4.667 4.640 -0.000 0.000 0.207 90 D C 0.022 176.486 176.300 0.273 0.000 1.034 90 D CA 0.242 54.380 54.000 0.230 0.000 0.861 90 D CB 0.344 41.256 40.800 0.187 0.000 0.943 90 D HN -0.078 nan 8.370 nan 0.000 0.515 91 S N 0.853 116.668 115.700 0.193 0.000 2.516 91 S HA 0.469 4.939 4.470 -0.000 0.000 0.282 91 S C 0.375 175.076 174.600 0.167 0.000 1.286 91 S CA -0.219 58.094 58.200 0.188 0.000 1.066 91 S CB 1.137 64.426 63.200 0.148 0.000 0.884 91 S HN 0.382 nan 8.310 nan 0.000 0.491 92 A N 2.956 125.886 122.820 0.184 0.000 2.343 92 A HA 0.539 4.859 4.320 -0.000 0.000 0.296 92 A C -1.459 176.127 177.584 0.003 0.000 1.020 92 A CA -0.781 51.272 52.037 0.027 0.000 0.579 92 A CB 0.335 19.252 19.000 -0.139 0.000 1.441 92 A HN 0.545 nan 8.150 nan 0.000 0.552 93 V N 0.731 120.549 119.914 -0.159 0.000 2.439 93 V HA 0.554 4.674 4.120 -0.000 0.000 0.282 93 V C -1.234 174.628 176.094 -0.386 0.000 1.039 93 V CA -0.103 62.081 62.300 -0.193 0.000 0.913 93 V CB 0.881 32.538 31.823 -0.276 0.000 0.983 93 V HN 0.648 nan 8.190 nan 0.000 0.460 94 Y N 3.944 124.149 120.300 -0.159 0.000 2.341 94 Y HA 0.625 5.175 4.550 -0.000 0.000 0.338 94 Y C -0.466 175.419 175.900 -0.025 0.000 0.965 94 Y CA -0.789 57.314 58.100 0.004 0.000 1.108 94 Y CB 1.390 39.928 38.460 0.130 0.000 1.180 94 Y HN 0.516 nan 8.280 nan 0.000 0.458 95 Y N 1.899 122.415 120.300 0.360 0.000 2.409 95 Y HA 0.560 5.110 4.550 -0.000 0.000 0.339 95 Y C 0.178 176.015 175.900 -0.105 0.000 1.033 95 Y CA -1.489 56.741 58.100 0.217 0.000 1.094 95 Y CB 1.381 40.074 38.460 0.389 0.000 1.210 95 Y HN 0.721 nan 8.280 nan 0.000 0.456 96 c N 0.956 119.387 118.600 -0.281 0.000 2.411 96 c HA 1.034 5.603 4.570 -0.000 0.000 0.330 96 c C -0.166 173.603 174.090 -0.535 0.000 1.224 96 c CA -0.746 55.025 56.329 -0.931 0.000 1.770 96 c CB 0.219 41.916 42.510 -1.355 0.000 2.297 96 c HN 1.045 nan 8.230 nan 0.000 0.507 97 A N 2.906 125.349 122.820 -0.628 0.000 2.587 97 A HA 0.854 5.174 4.320 -0.000 0.000 0.293 97 A C -0.905 176.408 177.584 -0.451 0.000 1.087 97 A CA -0.698 50.947 52.037 -0.652 0.000 0.692 97 A CB 1.269 19.461 19.000 -1.347 0.000 1.291 97 A HN 1.061 nan 8.150 nan 0.000 0.407 98 R N 1.234 121.491 120.500 -0.406 0.000 2.265 98 R HA 0.541 4.881 4.340 -0.000 0.000 0.319 98 R C -0.794 175.284 176.300 -0.370 0.000 1.006 98 R CA -0.542 55.359 56.100 -0.332 0.000 0.880 98 R CB 0.792 30.818 30.300 -0.456 0.000 1.077 98 R HN 0.773 nan 8.270 nan 0.000 0.454 99 M N 5.390 124.806 119.600 -0.307 0.000 2.144 99 M HA 0.279 4.759 4.480 -0.000 0.000 0.356 99 M C -0.834 175.222 176.300 -0.407 0.000 1.217 99 M CA -0.110 54.898 55.300 -0.486 0.000 1.087 99 M CB 0.798 32.982 32.600 -0.694 0.000 1.609 99 M HN 0.536 nan 8.290 nan 0.000 0.467 100 R N 3.591 123.818 120.500 -0.454 0.000 2.445 100 R HA 0.500 4.840 4.340 -0.000 0.000 0.308 100 R C -1.163 174.870 176.300 -0.445 0.000 0.961 100 R CA -0.726 55.173 56.100 -0.334 0.000 0.862 100 R CB 0.774 30.898 30.300 -0.294 0.000 1.144 100 R HN 0.631 nan 8.270 nan 0.000 0.447 101 Y N 1.684 121.849 120.300 -0.225 0.000 3.052 101 Y HA 0.407 4.957 4.550 -0.000 0.000 0.468 101 Y C 2.021 177.953 175.900 0.053 0.000 1.283 101 Y CA 0.972 58.872 58.100 -0.334 0.000 1.807 101 Y CB -0.337 37.779 38.460 -0.573 0.000 1.580 101 Y HN 0.948 nan 8.280 nan 0.000 0.782 102 G N 0.199 109.212 108.800 0.355 0.000 2.574 102 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.301 102 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.301 102 G C 0.446 175.553 174.900 0.345 0.000 1.166 102 G CA 0.625 45.906 45.100 0.301 0.000 0.971 102 G HN 0.525 nan 8.290 nan 0.000 0.542 103 D N -0.124 120.448 120.400 0.288 0.000 2.349 103 D HA 0.243 4.883 4.640 -0.000 0.000 0.214 103 D C 1.635 178.027 176.300 0.154 0.000 1.063 103 D CA 0.606 54.714 54.000 0.181 0.000 0.847 103 D CB 0.280 41.153 40.800 0.121 0.000 0.933 103 D HN 0.399 nan 8.370 nan 0.000 0.513 104 Y N -0.088 120.282 120.300 0.117 0.000 2.222 104 Y HA -0.009 4.541 4.550 -0.000 0.000 0.290 104 Y C 0.317 176.287 175.900 0.116 0.000 1.123 104 Y CA 0.188 58.323 58.100 0.058 0.000 1.120 104 Y CB -0.129 38.318 38.460 -0.022 0.000 1.060 104 Y HN -0.183 nan 8.280 nan 0.000 0.508 105 Y N -0.835 119.450 120.300 -0.024 0.000 3.125 105 Y HA -0.000 4.550 4.550 -0.000 0.000 0.200 105 Y C -0.104 175.663 175.900 -0.222 0.000 1.373 105 Y CA -0.117 57.861 58.100 -0.203 0.000 1.180 105 Y CB -1.592 36.813 38.460 -0.092 0.000 1.381 105 Y HN 0.170 nan 8.280 nan 0.000 0.501 106 A N 0.233 122.963 122.820 -0.151 0.000 2.604 106 A HA 0.801 5.121 4.320 -0.000 0.000 0.295 106 A C -0.422 177.045 177.584 -0.196 0.000 1.067 106 A CA -0.991 50.971 52.037 -0.125 0.000 0.683 106 A CB 1.076 20.086 19.000 0.016 0.000 1.281 106 A HN 0.202 nan 8.150 nan 0.000 0.407 107 M N 2.897 122.385 119.600 -0.187 0.000 2.383 107 M HA 0.153 4.633 4.480 -0.000 0.000 0.337 107 M C 0.309 176.606 176.300 -0.005 0.000 1.422 107 M CA -0.194 54.957 55.300 -0.249 0.000 1.333 107 M CB 0.225 32.577 32.600 -0.414 0.000 1.488 107 M HN 0.791 nan 8.290 nan 0.000 0.454 108 D N 1.541 121.903 120.400 -0.063 0.000 2.339 108 D HA 0.014 4.654 4.640 -0.000 0.000 0.217 108 D C -0.318 176.018 176.300 0.060 0.000 1.050 108 D CA 0.309 54.330 54.000 0.034 0.000 0.856 108 D CB 0.340 41.122 40.800 -0.030 0.000 0.922 108 D HN 0.346 nan 8.370 nan 0.000 0.518 109 N N 0.098 118.797 118.700 -0.002 0.000 2.454 109 N HA 0.190 4.930 4.740 -0.000 0.000 0.291 109 N C -1.655 173.859 175.510 0.007 0.000 1.079 109 N CA -0.395 52.677 53.050 0.037 0.000 0.893 109 N CB 1.449 39.881 38.487 -0.092 0.000 1.512 109 N HN -0.006 nan 8.380 nan 0.000 0.497 110 W N 0.524 121.763 121.300 -0.101 0.000 2.719 110 W HA 0.648 5.308 4.660 -0.000 0.000 0.352 110 W C 0.854 177.358 176.519 -0.024 0.000 1.085 110 W CA -0.522 56.769 57.345 -0.090 0.000 1.187 110 W CB 0.841 30.203 29.460 -0.163 0.000 1.417 110 W HN 0.399 nan 8.180 nan 0.000 0.557 111 G N 0.274 109.226 108.800 0.253 0.000 2.547 111 G HA2 0.249 4.209 3.960 -0.000 0.000 0.291 111 G HA3 0.249 4.209 3.960 -0.000 0.000 0.291 111 G C 0.175 175.269 174.900 0.323 0.000 1.211 111 G CA -0.319 44.905 45.100 0.206 0.000 0.950 111 G HN 0.463 nan 8.290 nan 0.000 0.504 112 Q N -0.686 119.251 119.800 0.229 0.000 2.291 112 Q HA 0.259 4.599 4.340 -0.000 0.000 0.205 112 Q C 1.240 177.405 176.000 0.275 0.000 0.970 112 Q CA 1.357 57.297 55.803 0.229 0.000 0.876 112 Q CB -0.344 28.472 28.738 0.130 0.000 0.935 112 Q HN 1.419 nan 8.270 nan 0.000 0.455 113 G N -1.130 107.790 108.800 0.200 0.000 2.719 113 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.686 113 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.686 113 G C -0.734 174.151 174.900 -0.024 0.000 1.201 113 G CA -0.354 44.692 45.100 -0.090 0.000 0.768 113 G HN 0.058 nan 8.290 nan 0.000 0.629 114 T N 1.477 116.033 114.554 0.004 0.000 2.809 114 T HA 0.576 4.925 4.350 -0.000 0.000 0.296 114 T C 0.532 175.280 174.700 0.080 0.000 1.015 114 T CA 0.329 62.468 62.100 0.066 0.000 0.954 114 T CB 1.434 70.370 68.868 0.113 0.000 0.950 114 T HN 1.177 nan 8.240 nan 0.000 0.450 115 S N 3.325 119.053 115.700 0.047 0.000 2.488 115 S HA 0.387 4.857 4.470 -0.000 0.000 0.278 115 S C -0.053 174.602 174.600 0.093 0.000 1.259 115 S CA -0.520 57.716 58.200 0.059 0.000 1.061 115 S CB -0.008 63.209 63.200 0.027 0.000 0.910 115 S HN 0.478 nan 8.310 nan 0.000 0.491 116 V N 5.674 125.680 119.914 0.153 0.000 2.417 116 V HA 0.453 4.572 4.120 -0.000 0.000 0.291 116 V C 0.107 176.284 176.094 0.139 0.000 1.024 116 V CA -0.661 61.724 62.300 0.143 0.000 0.861 116 V CB 1.960 33.894 31.823 0.185 0.000 0.985 116 V HN 0.915 nan 8.190 nan 0.000 0.436 117 T N 4.254 118.873 114.554 0.110 0.000 2.779 117 T HA 0.482 4.832 4.350 -0.000 0.000 0.280 117 T C -0.319 174.471 174.700 0.149 0.000 0.987 117 T CA -0.354 61.828 62.100 0.137 0.000 0.966 117 T CB 1.524 70.462 68.868 0.116 0.000 0.933 117 T HN 0.334 nan 8.240 nan 0.000 0.442 118 V N 3.479 123.487 119.914 0.157 0.000 2.259 118 V HA 0.630 4.750 4.120 -0.000 0.000 0.267 118 V C 0.126 176.308 176.094 0.147 0.000 1.051 118 V CA -0.409 61.971 62.300 0.133 0.000 0.830 118 V CB 0.561 32.447 31.823 0.105 0.000 1.080 118 V HN 0.901 nan 8.190 nan 0.000 0.467 119 S N 2.690 118.499 115.700 0.182 0.000 2.564 119 S HA 0.517 4.987 4.470 -0.000 0.000 0.274 119 S C 0.620 175.265 174.600 0.074 0.000 1.124 119 S CA 0.124 58.407 58.200 0.138 0.000 0.869 119 S CB 2.326 65.687 63.200 0.268 0.000 1.105 119 S HN 0.746 nan 8.310 nan 0.000 0.472 120 S N 1.720 117.401 115.700 -0.033 0.000 2.572 120 S HA 0.550 5.020 4.470 -0.000 0.000 0.228 120 S C 0.663 175.193 174.600 -0.117 0.000 0.963 120 S CA -0.019 58.157 58.200 -0.040 0.000 0.939 120 S CB 0.000 63.178 63.200 -0.036 0.000 0.804 120 S HN 1.001 nan 8.310 nan 0.000 0.480 121 A N 2.600 125.241 122.820 -0.298 0.000 2.313 121 A HA 0.576 4.896 4.320 -0.000 0.000 0.261 121 A C 0.478 177.935 177.584 -0.212 0.000 1.090 121 A CA -0.625 51.120 52.037 -0.486 0.000 0.807 121 A CB 0.385 18.654 19.000 -1.217 0.000 1.055 121 A HN 0.438 nan 8.150 nan 0.000 0.492 122 K N 0.668 121.017 120.400 -0.086 0.000 2.123 122 K HA 0.410 4.730 4.320 -0.000 0.000 0.259 122 K C -0.673 176.104 176.600 0.295 0.000 0.960 122 K CA -0.299 56.058 56.287 0.117 0.000 0.872 122 K CB 0.337 32.874 32.500 0.061 0.000 1.079 122 K HN 0.423 nan 8.250 nan 0.000 0.440 123 T N 2.481 117.212 114.554 0.294 0.000 2.867 123 T HA 0.158 4.508 4.350 -0.000 0.000 0.297 123 T C -0.516 174.328 174.700 0.241 0.000 0.989 123 T CA 0.445 62.717 62.100 0.287 0.000 1.159 123 T CB 0.023 68.987 68.868 0.159 0.000 0.928 123 T HN 0.574 nan 8.240 nan 0.000 0.538 124 T N 2.603 117.348 114.554 0.317 0.000 2.921 124 T HA 0.628 4.978 4.350 -0.000 0.000 0.297 124 T C 0.057 174.977 174.700 0.366 0.000 1.013 124 T CA -0.755 61.505 62.100 0.267 0.000 0.990 124 T CB 1.627 70.628 68.868 0.221 0.000 1.023 124 T HN 0.729 nan 8.240 nan 0.000 0.447 125 A N 4.267 127.245 122.820 0.264 0.000 2.366 125 A HA 0.723 5.043 4.320 -0.000 0.000 0.249 125 A C -2.360 175.335 177.584 0.186 0.000 1.084 125 A CA -1.149 51.062 52.037 0.290 0.000 0.794 125 A CB -0.150 18.942 19.000 0.152 0.000 1.034 125 A HN 0.570 nan 8.150 nan 0.000 0.491 126 P HA 0.504 nan 4.420 nan 0.000 0.301 126 P C -3.009 174.240 177.300 -0.086 0.000 1.350 126 P CA -2.067 61.036 63.100 0.005 0.000 0.941 126 P CB 1.492 33.105 31.700 -0.145 0.000 1.128 127 P HA 0.233 nan 4.420 nan 0.000 0.297 127 P C -0.637 176.298 177.300 -0.608 0.000 1.342 127 P CA -0.359 62.521 63.100 -0.366 0.000 0.801 127 P CB 0.973 32.446 31.700 -0.378 0.000 0.920 128 V N 6.166 125.795 119.914 -0.475 0.000 2.383 128 V HA 0.376 4.495 4.120 -0.000 0.000 0.275 128 V C -1.226 174.655 176.094 -0.355 0.000 1.036 128 V CA -0.313 61.768 62.300 -0.365 0.000 0.889 128 V CB -0.235 31.466 31.823 -0.202 0.000 0.985 128 V HN 0.336 nan 8.190 nan 0.000 0.459 129 Y N 7.824 128.139 120.300 0.025 0.000 2.377 129 Y HA 0.600 5.150 4.550 -0.000 0.000 0.339 129 Y C -2.077 173.854 175.900 0.052 0.000 1.011 129 Y CA -3.145 54.979 58.100 0.039 0.000 1.093 129 Y CB 1.678 40.165 38.460 0.044 0.000 1.201 129 Y HN 0.490 nan 8.280 nan 0.000 0.455 130 P HA 0.257 nan 4.420 nan 0.000 0.285 130 P C -0.967 176.433 177.300 0.167 0.000 1.259 130 P CA -0.167 63.042 63.100 0.183 0.000 0.794 130 P CB 1.434 33.236 31.700 0.169 0.000 0.940 131 L N 2.812 124.129 121.223 0.156 0.000 2.313 131 L HA 0.548 4.887 4.340 -0.000 0.000 0.273 131 L C 0.531 177.430 176.870 0.048 0.000 1.028 131 L CA -0.710 54.193 54.840 0.105 0.000 0.871 131 L CB 1.157 43.280 42.059 0.107 0.000 1.242 131 L HN 0.367 nan 8.230 nan 0.000 0.434 132 A N 5.342 128.200 122.820 0.062 0.000 2.312 132 A HA 0.841 5.161 4.320 -0.000 0.000 0.326 132 A C -2.169 175.438 177.584 0.038 0.000 1.172 132 A CA -1.394 50.668 52.037 0.042 0.000 0.821 132 A CB 0.468 19.593 19.000 0.209 0.000 1.166 132 A HN 0.400 nan 8.150 nan 0.000 0.493 133 P HA 0.102 nan 4.420 nan 0.000 0.272 133 P C 0.044 177.389 177.300 0.074 0.000 1.248 133 P CA -0.062 63.053 63.100 0.025 0.000 0.799 133 P CB 0.519 32.225 31.700 0.010 0.000 0.997 134 V N 1.144 121.091 119.914 0.056 0.000 2.743 134 V HA 0.177 4.297 4.120 -0.000 0.000 0.301 134 V C 0.455 176.586 176.094 0.062 0.000 1.057 134 V CA -0.667 61.666 62.300 0.055 0.000 1.006 134 V CB 0.616 32.460 31.823 0.035 0.000 1.024 134 V HN 1.139 nan 8.190 nan 0.000 0.473 135 C N 5.138 124.471 119.300 0.055 0.000 0.957 135 C HA 0.372 4.832 4.460 -0.000 0.000 0.512 135 C C 0.847 175.866 174.990 0.049 0.000 1.323 135 C CA 0.008 59.055 59.018 0.048 0.000 1.885 135 C CB -2.492 25.268 27.740 0.033 0.000 3.364 135 C HN 2.886 nan 8.230 nan 0.000 0.555 136 G N 3.397 112.227 108.800 0.050 0.000 2.661 136 G HA2 0.300 4.259 3.960 -0.000 0.000 0.685 136 G HA3 0.300 4.259 3.960 -0.000 0.000 0.685 136 G C -0.790 174.148 174.900 0.063 0.000 1.298 136 G CA 0.402 45.529 45.100 0.045 0.000 0.855 136 G HN 1.453 nan 8.290 nan 0.000 0.560 137 D N -1.496 118.935 120.400 0.051 0.000 3.543 137 D HA 0.573 5.213 4.640 -0.000 0.000 0.249 137 D C 0.984 177.313 176.300 0.049 0.000 1.444 137 D CA 2.062 56.100 54.000 0.063 0.000 1.032 137 D CB 0.709 41.533 40.800 0.040 0.000 1.283 137 D HN 2.140 nan 8.370 nan 0.000 0.639 138 T N -0.089 114.488 114.554 0.040 0.000 2.781 138 T HA -0.040 4.310 4.350 -0.000 0.000 0.476 138 T C -0.689 174.031 174.700 0.033 0.000 0.785 138 T CA 1.150 63.269 62.100 0.030 0.000 2.497 138 T CB -2.562 66.319 68.868 0.022 0.000 1.663 138 T HN 0.558 nan 8.240 nan 0.000 0.547 139 T N 0.734 115.310 114.554 0.037 0.000 2.786 139 T HA 0.762 5.111 4.350 -0.000 0.000 0.316 139 T C 1.212 175.929 174.700 0.028 0.000 1.503 139 T CA -0.551 61.568 62.100 0.032 0.000 1.019 139 T CB 1.081 69.972 68.868 0.038 0.000 1.415 139 T HN 1.133 nan 8.240 nan 0.000 0.496 140 G N 0.367 109.180 108.800 0.021 0.000 2.199 140 G HA2 0.199 4.159 3.960 -0.000 0.000 0.364 140 G HA3 0.199 4.159 3.960 -0.000 0.000 0.364 140 G C 1.027 175.938 174.900 0.018 0.000 1.465 140 G CA 0.518 45.628 45.100 0.017 0.000 1.049 140 G HN 0.747 nan 8.290 nan 0.000 0.522 141 S N -1.869 113.837 115.700 0.010 0.000 2.523 141 S HA 0.420 4.890 4.470 -0.000 0.000 0.217 141 S C 0.501 175.103 174.600 0.003 0.000 0.996 141 S CA 0.639 58.843 58.200 0.007 0.000 0.921 141 S CB -0.138 63.063 63.200 0.002 0.000 0.829 141 S HN 0.736 nan 8.310 nan 0.000 0.495 142 S N 0.010 115.711 115.700 0.002 0.000 2.565 142 S HA 0.657 5.127 4.470 -0.000 0.000 0.269 142 S C -1.555 173.038 174.600 -0.012 0.000 1.153 142 S CA -0.325 57.869 58.200 -0.011 0.000 0.835 142 S CB 1.468 64.653 63.200 -0.026 0.000 1.122 142 S HN 0.492 nan 8.310 nan 0.000 0.462 143 V N 0.420 120.311 119.914 -0.039 0.000 2.925 143 V HA 0.905 5.025 4.120 -0.000 0.000 0.311 143 V C -0.783 175.219 176.094 -0.154 0.000 1.104 143 V CA -0.471 61.789 62.300 -0.067 0.000 0.954 143 V CB 1.539 33.344 31.823 -0.030 0.000 1.022 143 V HN 0.803 nan 8.190 nan 0.000 0.427 144 T N 5.288 119.739 114.554 -0.173 0.000 2.792 144 T HA 0.794 5.144 4.350 -0.000 0.000 0.280 144 T C -0.767 173.764 174.700 -0.281 0.000 0.990 144 T CA -0.257 61.718 62.100 -0.208 0.000 0.960 144 T CB 1.209 70.011 68.868 -0.109 0.000 0.939 144 T HN 0.605 nan 8.240 nan 0.000 0.439 145 L N 2.166 123.165 121.223 -0.373 0.000 2.322 145 L HA 0.911 5.251 4.340 -0.000 0.000 0.269 145 L C 0.706 177.465 176.870 -0.184 0.000 1.012 145 L CA -0.314 54.308 54.840 -0.363 0.000 0.815 145 L CB 1.684 43.416 42.059 -0.544 0.000 1.295 145 L HN 0.825 nan 8.230 nan 0.000 0.438 146 G N -0.902 107.916 108.800 0.029 0.000 2.642 146 G HA2 0.588 4.548 3.960 -0.000 0.000 0.293 146 G HA3 0.588 4.548 3.960 -0.000 0.000 0.293 146 G C -2.022 173.114 174.900 0.392 0.000 1.341 146 G CA -0.473 44.770 45.100 0.238 0.000 0.916 146 G HN 0.669 nan 8.290 nan 0.000 0.474 147 c N 1.335 120.175 118.600 0.400 0.000 2.446 147 c HA 0.729 5.299 4.570 -0.000 0.000 0.329 147 c C -0.992 173.195 174.090 0.161 0.000 1.166 147 c CA -0.746 55.711 56.329 0.213 0.000 1.341 147 c CB 0.224 42.716 42.510 -0.031 0.000 1.970 147 c HN 0.801 nan 8.230 nan 0.000 0.452 148 L N 7.191 128.503 121.223 0.148 0.000 2.305 148 L HA 0.759 5.099 4.340 -0.000 0.000 0.284 148 L C -0.773 176.152 176.870 0.091 0.000 1.013 148 L CA 0.042 54.975 54.840 0.156 0.000 0.819 148 L CB 1.634 43.825 42.059 0.220 0.000 1.227 148 L HN 0.516 nan 8.230 nan 0.000 0.417 149 V N 5.695 125.654 119.914 0.075 0.000 2.313 149 V HA 0.490 4.610 4.120 -0.000 0.000 0.278 149 V C 0.008 176.196 176.094 0.156 0.000 1.017 149 V CA -0.633 61.682 62.300 0.024 0.000 0.823 149 V CB 0.882 32.677 31.823 -0.047 0.000 1.010 149 V HN 0.780 nan 8.190 nan 0.000 0.443 150 K N 2.939 123.413 120.400 0.123 0.000 2.281 150 K HA 0.683 5.003 4.320 -0.000 0.000 0.242 150 K C 0.705 177.416 176.600 0.185 0.000 0.971 150 K CA 0.036 56.433 56.287 0.185 0.000 0.834 150 K CB 1.858 34.481 32.500 0.205 0.000 1.181 150 K HN 0.897 nan 8.250 nan 0.000 0.435 151 G N 2.476 111.365 108.800 0.149 0.000 2.298 151 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.287 151 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.287 151 G C -0.996 174.009 174.900 0.175 0.000 1.075 151 G CA 0.973 46.143 45.100 0.117 0.000 0.960 151 G HN 0.601 nan 8.290 nan 0.000 0.502 152 Y N -2.805 117.540 120.300 0.074 0.000 2.462 152 Y HA 0.791 5.341 4.550 -0.000 0.000 0.346 152 Y C 0.349 176.397 175.900 0.246 0.000 0.976 152 Y CA -2.396 55.750 58.100 0.075 0.000 1.044 152 Y CB 1.237 39.576 38.460 -0.201 0.000 1.230 152 Y HN 0.167 nan 8.280 nan 0.000 0.455 153 F N 3.325 123.372 119.950 0.161 0.000 2.490 153 F HA 0.488 5.015 4.527 -0.000 0.000 0.280 153 F C -1.943 174.063 175.800 0.343 0.000 1.030 153 F CA -0.976 57.106 58.000 0.137 0.000 1.367 153 F CB -0.385 38.647 39.000 0.054 0.000 1.131 153 F HN 0.331 nan 8.300 nan 0.000 0.632 154 P HA -0.061 nan 4.420 nan 0.000 0.257 154 P C -0.791 176.635 177.300 0.210 0.000 1.227 154 P CA 0.438 63.532 63.100 -0.011 0.000 0.981 154 P CB -0.082 31.753 31.700 0.224 0.000 1.044 155 E N 2.894 123.068 120.200 -0.042 0.000 1.795 155 E HA 0.151 4.501 4.350 -0.000 0.000 0.261 155 E C -0.510 176.093 176.600 0.005 0.000 1.238 155 E CA -0.026 56.366 56.400 -0.013 0.000 1.001 155 E CB -0.457 29.103 29.700 -0.235 0.000 1.065 155 E HN 0.126 nan 8.360 nan 0.000 0.418 156 S N 3.209 118.928 115.700 0.031 0.000 2.503 156 S HA 0.647 5.117 4.470 -0.000 0.000 0.301 156 S C -1.431 173.158 174.600 -0.019 0.000 1.087 156 S CA -0.781 57.410 58.200 -0.014 0.000 1.042 156 S CB 1.474 64.660 63.200 -0.023 0.000 1.043 156 S HN 0.360 nan 8.310 nan 0.000 0.489 157 V N 3.770 123.614 119.914 -0.117 0.000 2.823 157 V HA 0.752 4.872 4.120 -0.000 0.000 0.312 157 V C -0.697 175.311 176.094 -0.144 0.000 1.072 157 V CA -0.165 62.008 62.300 -0.211 0.000 0.937 157 V CB 2.317 33.802 31.823 -0.562 0.000 1.013 157 V HN 0.959 nan 8.190 nan 0.000 0.430 158 T N 7.348 121.827 114.554 -0.125 0.000 2.797 158 T HA 0.605 4.955 4.350 -0.000 0.000 0.279 158 T C -0.759 173.860 174.700 -0.134 0.000 0.991 158 T CA -0.175 61.863 62.100 -0.103 0.000 0.979 158 T CB 1.174 69.998 68.868 -0.072 0.000 0.943 158 T HN 0.703 nan 8.240 nan 0.000 0.444 159 L N 5.129 126.271 121.223 -0.134 0.000 2.370 159 L HA 0.855 5.195 4.340 -0.000 0.000 0.266 159 L C -1.939 174.813 176.870 -0.197 0.000 1.002 159 L CA -0.983 53.737 54.840 -0.199 0.000 0.818 159 L CB 1.488 43.418 42.059 -0.216 0.000 1.325 159 L HN 0.587 nan 8.230 nan 0.000 0.418 160 L N 0.424 121.463 121.223 -0.307 0.000 2.838 160 L HA 0.628 4.968 4.340 -0.000 0.000 0.266 160 L C -2.007 174.624 176.870 -0.399 0.000 1.040 160 L CA -1.088 53.613 54.840 -0.232 0.000 0.906 160 L CB 0.772 42.787 42.059 -0.074 0.000 1.501 160 L HN 0.554 nan 8.230 nan 0.000 0.407 161 W N 0.373 121.661 121.300 -0.020 0.000 2.573 161 W HA 0.670 5.330 4.660 -0.000 0.000 0.326 161 W C 0.241 176.756 176.519 -0.006 0.000 1.049 161 W CA -0.016 57.321 57.345 -0.013 0.000 1.220 161 W CB 1.091 30.538 29.460 -0.021 0.000 1.373 161 W HN 0.678 nan 8.180 nan 0.000 0.507 162 N N 1.877 120.694 118.700 0.195 0.000 2.725 162 N HA -0.244 4.496 4.740 -0.000 0.000 0.251 162 N C 0.320 175.873 175.510 0.071 0.000 1.031 162 N CA 1.545 54.669 53.050 0.123 0.000 0.720 162 N CB -1.609 36.958 38.487 0.133 0.000 0.930 162 N HN 0.599 nan 8.380 nan 0.000 0.543 163 S N -3.051 112.669 115.700 0.034 0.000 3.319 163 S HA -0.216 4.253 4.470 -0.000 0.000 0.319 163 S C 1.415 176.027 174.600 0.020 0.000 1.236 163 S CA 2.111 60.318 58.200 0.010 0.000 0.964 163 S CB -1.437 61.770 63.200 0.011 0.000 1.040 163 S HN 1.598 nan 8.310 nan 0.000 0.620 164 G N -1.139 107.687 108.800 0.044 0.000 2.231 164 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.206 164 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.206 164 G C 0.849 175.781 174.900 0.054 0.000 0.996 164 G CA 0.628 45.755 45.100 0.046 0.000 0.645 164 G HN 0.726 nan 8.290 nan 0.000 0.498 165 S N -0.165 115.570 115.700 0.058 0.000 2.378 165 S HA -0.003 4.467 4.470 -0.000 0.000 0.221 165 S C 1.255 175.887 174.600 0.052 0.000 1.037 165 S CA 1.035 59.264 58.200 0.050 0.000 1.069 165 S CB -0.197 63.035 63.200 0.053 0.000 1.006 165 S HN 0.589 nan 8.310 nan 0.000 0.423 166 L N 1.861 123.132 121.223 0.079 0.000 2.385 166 L HA 0.193 4.533 4.340 -0.000 0.000 0.281 166 L C 0.632 177.542 176.870 0.068 0.000 1.106 166 L CA 0.088 54.962 54.840 0.058 0.000 0.856 166 L CB 0.926 43.026 42.059 0.069 0.000 1.186 166 L HN 0.176 nan 8.230 nan 0.000 0.453 167 S N 1.614 117.324 115.700 0.017 0.000 2.744 167 S HA 0.085 4.555 4.470 -0.000 0.000 0.265 167 S C 0.319 174.894 174.600 -0.042 0.000 1.065 167 S CA -0.214 57.994 58.200 0.014 0.000 1.191 167 S CB 0.441 63.653 63.200 0.020 0.000 1.150 167 S HN 0.637 nan 8.310 nan 0.000 0.646 168 S N 0.696 116.357 115.700 -0.065 0.000 2.475 168 S HA 0.535 5.005 4.470 -0.000 0.000 0.281 168 S C 0.723 175.233 174.600 -0.149 0.000 1.198 168 S CA 0.676 58.821 58.200 -0.092 0.000 1.063 168 S CB 0.595 63.755 63.200 -0.067 0.000 0.972 168 S HN 1.109 nan 8.310 nan 0.000 0.486 169 G N 2.943 111.624 108.800 -0.198 0.000 2.165 169 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.226 169 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.226 169 G C -0.305 174.368 174.900 -0.378 0.000 1.035 169 G CA -0.009 44.924 45.100 -0.279 0.000 0.744 169 G HN 0.950 nan 8.290 nan 0.000 0.501 170 V N 0.079 119.773 119.914 -0.367 0.000 2.513 170 V HA 0.665 4.785 4.120 -0.000 0.000 0.299 170 V C -0.016 175.868 176.094 -0.349 0.000 1.035 170 V CA -0.766 61.356 62.300 -0.297 0.000 0.889 170 V CB 1.863 33.635 31.823 -0.084 0.000 0.988 170 V HN 0.428 nan 8.190 nan 0.000 0.440 171 H N 1.384 120.374 119.070 -0.134 0.000 2.991 171 H HA 0.432 4.988 4.556 -0.000 0.000 0.304 171 H C -0.538 174.525 175.328 -0.442 0.000 1.040 171 H CA -0.441 55.413 56.048 -0.324 0.000 1.410 171 H CB 1.459 30.988 29.762 -0.388 0.000 1.529 171 H HN 0.621 nan 8.280 nan 0.000 0.509 172 T N 4.214 118.631 114.554 -0.228 0.000 2.767 172 T HA 0.260 4.610 4.350 -0.000 0.000 0.284 172 T C -0.276 174.254 174.700 -0.283 0.000 0.973 172 T CA -0.503 61.511 62.100 -0.143 0.000 0.996 172 T CB 0.315 69.179 68.868 -0.006 0.000 0.927 172 T HN 0.207 nan 8.240 nan 0.000 0.456 173 F N 3.442 123.447 119.950 0.092 0.000 2.399 173 F HA 0.426 4.953 4.527 -0.000 0.000 0.334 173 F C -1.861 173.971 175.800 0.053 0.000 1.097 173 F CA -2.701 55.337 58.000 0.064 0.000 1.076 173 F CB 0.321 39.358 39.000 0.062 0.000 1.162 173 F HN 0.322 nan 8.300 nan 0.000 0.495 174 P HA 0.157 nan 4.420 nan 0.000 0.267 174 P C -0.843 176.542 177.300 0.142 0.000 1.205 174 P CA -0.177 63.001 63.100 0.129 0.000 0.765 174 P CB 0.541 32.304 31.700 0.104 0.000 0.828 175 A N 3.261 126.140 122.820 0.098 0.000 2.425 175 A HA 0.463 4.783 4.320 -0.000 0.000 0.249 175 A C 0.254 177.929 177.584 0.152 0.000 1.084 175 A CA -0.234 51.873 52.037 0.118 0.000 0.781 175 A CB -0.011 19.026 19.000 0.062 0.000 1.019 175 A HN 0.487 nan 8.150 nan 0.000 0.490 176 V N 1.329 121.362 119.914 0.198 0.000 2.815 176 V HA 0.820 4.940 4.120 -0.000 0.000 0.314 176 V C -0.384 175.853 176.094 0.237 0.000 1.064 176 V CA -0.985 61.436 62.300 0.201 0.000 0.952 176 V CB 1.411 33.297 31.823 0.106 0.000 1.020 176 V HN 0.948 nan 8.190 nan 0.000 0.439 177 L N 2.542 123.843 121.223 0.129 0.000 2.360 177 L HA 0.871 5.211 4.340 -0.000 0.000 0.271 177 L C -0.416 176.388 176.870 -0.110 0.000 1.057 177 L CA 0.125 54.871 54.840 -0.158 0.000 0.803 177 L CB 1.620 43.503 42.059 -0.293 0.000 1.207 177 L HN 1.049 nan 8.230 nan 0.000 0.445 178 Q N 2.024 121.726 119.800 -0.163 0.000 2.548 178 Q HA 0.352 4.691 4.340 -0.000 0.000 0.232 178 Q C -0.664 175.267 176.000 -0.116 0.000 0.838 178 Q CA 0.268 56.010 55.803 -0.101 0.000 1.032 178 Q CB 1.165 29.870 28.738 -0.055 0.000 1.548 178 Q HN 0.675 nan 8.270 nan 0.000 0.479 179 S N 3.921 119.555 115.700 -0.110 0.000 3.748 179 S HA -0.142 4.328 4.470 -0.000 0.000 0.329 179 S C -0.424 174.082 174.600 -0.157 0.000 1.104 179 S CA 1.000 59.134 58.200 -0.110 0.000 0.954 179 S CB -1.297 61.857 63.200 -0.077 0.000 0.910 179 S HN 0.901 nan 8.310 nan 0.000 0.494 180 D N -1.253 119.019 120.400 -0.214 0.000 3.041 180 D HA -0.192 4.448 4.640 -0.000 0.000 0.220 180 D C -0.183 175.956 176.300 -0.268 0.000 1.157 180 D CA 1.388 55.201 54.000 -0.311 0.000 0.876 180 D CB -1.233 39.347 40.800 -0.366 0.000 1.107 180 D HN 0.619 nan 8.370 nan 0.000 0.422 181 L N 0.033 121.100 121.223 -0.260 0.000 2.431 181 L HA 0.419 4.759 4.340 -0.000 0.000 0.266 181 L C -0.372 176.290 176.870 -0.346 0.000 0.978 181 L CA -1.003 53.702 54.840 -0.225 0.000 0.822 181 L CB 1.547 43.546 42.059 -0.100 0.000 1.310 181 L HN -0.217 nan 8.230 nan 0.000 0.409 182 Y N 0.631 120.715 120.300 -0.360 0.000 2.320 182 Y HA 0.500 5.050 4.550 -0.000 0.000 0.324 182 Y C 0.449 176.125 175.900 -0.373 0.000 1.190 182 Y CA -0.379 57.421 58.100 -0.500 0.000 1.215 182 Y CB 1.959 39.833 38.460 -0.977 0.000 1.221 182 Y HN 0.358 nan 8.280 nan 0.000 0.486 183 T N 4.614 119.214 114.554 0.077 0.000 2.879 183 T HA 0.574 4.924 4.350 -0.000 0.000 0.290 183 T C -1.323 173.498 174.700 0.202 0.000 0.993 183 T CA -0.632 61.558 62.100 0.150 0.000 0.975 183 T CB 0.901 69.830 68.868 0.102 0.000 0.981 183 T HN 0.544 nan 8.240 nan 0.000 0.439 184 L N 2.822 124.198 121.223 0.255 0.000 2.371 184 L HA 0.918 5.258 4.340 -0.000 0.000 0.262 184 L C -0.722 176.260 176.870 0.188 0.000 1.006 184 L CA -0.379 54.593 54.840 0.219 0.000 0.818 184 L CB 2.003 44.197 42.059 0.225 0.000 1.354 184 L HN 0.802 nan 8.230 nan 0.000 0.415 185 S N 1.372 117.214 115.700 0.237 0.000 2.618 185 S HA 0.813 5.283 4.470 -0.000 0.000 0.277 185 S C -1.027 173.831 174.600 0.430 0.000 1.138 185 S CA -0.659 57.704 58.200 0.271 0.000 0.844 185 S CB 1.741 65.059 63.200 0.197 0.000 1.127 185 S HN 0.761 nan 8.310 nan 0.000 0.474 186 S N 0.664 116.613 115.700 0.415 0.000 2.543 186 S HA 0.739 5.208 4.470 -0.000 0.000 0.271 186 S C -1.027 173.888 174.600 0.526 0.000 1.148 186 S CA -0.313 58.162 58.200 0.458 0.000 0.914 186 S CB 1.276 64.707 63.200 0.385 0.000 1.096 186 S HN 1.567 nan 8.310 nan 0.000 0.471 187 S N 2.664 118.595 115.700 0.384 0.000 2.532 187 S HA 0.860 5.330 4.470 -0.000 0.000 0.301 187 S C -0.856 173.660 174.600 -0.139 0.000 1.083 187 S CA -0.734 57.570 58.200 0.174 0.000 1.025 187 S CB 1.606 64.950 63.200 0.241 0.000 1.056 187 S HN 1.099 nan 8.310 nan 0.000 0.494 188 V N 1.959 121.597 119.914 -0.460 0.000 2.638 188 V HA 0.709 4.829 4.120 -0.000 0.000 0.306 188 V C -1.045 174.773 176.094 -0.460 0.000 1.052 188 V CA -0.135 61.760 62.300 -0.674 0.000 0.885 188 V CB 2.218 33.201 31.823 -1.401 0.000 0.999 188 V HN 1.128 nan 8.190 nan 0.000 0.424 189 T N 6.493 120.843 114.554 -0.340 0.000 2.786 189 T HA 0.666 5.016 4.350 -0.000 0.000 0.283 189 T C -0.346 174.232 174.700 -0.203 0.000 0.992 189 T CA -0.257 61.701 62.100 -0.236 0.000 0.954 189 T CB 1.235 70.011 68.868 -0.153 0.000 0.934 189 T HN 1.011 nan 8.240 nan 0.000 0.440 190 V N 0.820 120.628 119.914 -0.177 0.000 3.164 190 V HA 0.770 4.890 4.120 -0.000 0.000 0.313 190 V C 0.144 176.207 176.094 -0.053 0.000 1.188 190 V CA -1.094 61.140 62.300 -0.110 0.000 1.058 190 V CB 1.381 33.146 31.823 -0.097 0.000 1.110 190 V HN 0.689 nan 8.190 nan 0.000 0.453 191 T N 1.512 116.057 114.554 -0.015 0.000 2.913 191 T HA 0.237 4.587 4.350 -0.000 0.000 0.297 191 T C 1.451 176.179 174.700 0.047 0.000 1.029 191 T CA 0.426 62.532 62.100 0.010 0.000 1.104 191 T CB 1.170 70.045 68.868 0.012 0.000 0.964 191 T HN 1.105 nan 8.240 nan 0.000 0.532 192 S N 1.602 117.331 115.700 0.048 0.000 2.419 192 S HA -0.152 4.318 4.470 -0.000 0.000 0.235 192 S C 2.034 176.684 174.600 0.085 0.000 1.019 192 S CA 1.049 59.296 58.200 0.078 0.000 0.982 192 S CB -0.498 62.735 63.200 0.055 0.000 0.789 192 S HN 0.810 nan 8.310 nan 0.000 0.490 193 S N 1.216 116.951 115.700 0.058 0.000 2.593 193 S HA 0.041 4.511 4.470 -0.000 0.000 0.217 193 S C 1.606 176.237 174.600 0.052 0.000 0.966 193 S CA 0.567 58.794 58.200 0.045 0.000 0.914 193 S CB -0.532 62.684 63.200 0.027 0.000 0.776 193 S HN 0.768 nan 8.310 nan 0.000 0.523 194 T N -3.689 110.916 114.554 0.084 0.000 3.000 194 T HA 0.218 4.568 4.350 -0.000 0.000 0.248 194 T C -0.062 174.734 174.700 0.159 0.000 1.034 194 T CA -0.478 61.679 62.100 0.095 0.000 1.060 194 T CB -0.279 68.640 68.868 0.084 0.000 0.983 194 T HN 0.489 nan 8.240 nan 0.000 0.482 195 W N 3.293 124.586 121.300 -0.011 0.000 2.606 195 W HA 0.587 5.246 4.660 -0.000 0.000 0.332 195 W C -2.253 174.265 176.519 -0.001 0.000 1.052 195 W CA -2.350 54.991 57.345 -0.006 0.000 1.223 195 W CB 2.168 31.620 29.460 -0.013 0.000 1.383 195 W HN -0.137 nan 8.180 nan 0.000 0.524 196 P HA 0.064 nan 4.420 nan 0.000 0.262 196 P C 0.802 177.821 177.300 -0.468 0.000 1.304 196 P CA 0.414 62.767 63.100 -1.244 0.000 0.859 196 P CB 0.750 31.472 31.700 -1.630 0.000 1.310 197 S N -0.018 115.543 115.700 -0.232 0.000 2.370 197 S HA -0.119 4.351 4.470 -0.000 0.000 0.226 197 S C 1.099 175.664 174.600 -0.057 0.000 1.033 197 S CA 1.057 59.186 58.200 -0.118 0.000 1.011 197 S CB -0.337 62.824 63.200 -0.066 0.000 0.852 197 S HN 0.410 nan 8.310 nan 0.000 0.457 198 Q N 1.682 121.481 119.800 -0.002 0.000 2.278 198 Q HA 0.323 4.663 4.340 -0.000 0.000 0.257 198 Q C -0.324 175.742 176.000 0.110 0.000 0.928 198 Q CA -0.496 55.339 55.803 0.053 0.000 0.932 198 Q CB 1.378 30.161 28.738 0.075 0.000 1.221 198 Q HN 0.438 nan 8.270 nan 0.000 0.434 199 S N 2.874 118.637 115.700 0.104 0.000 2.580 199 S HA 0.502 4.972 4.470 -0.000 0.000 0.274 199 S C -0.056 174.679 174.600 0.224 0.000 1.329 199 S CA -0.516 57.783 58.200 0.165 0.000 1.036 199 S CB 0.674 63.940 63.200 0.110 0.000 0.919 199 S HN 0.514 nan 8.310 nan 0.000 0.515 200 I N 1.881 122.636 120.570 0.308 0.000 2.498 200 I HA 0.392 4.561 4.170 -0.000 0.000 0.290 200 I C -0.513 175.788 176.117 0.308 0.000 1.032 200 I CA -0.391 61.080 61.300 0.284 0.000 1.073 200 I CB 2.490 40.622 38.000 0.220 0.000 1.251 200 I HN 0.673 nan 8.210 nan 0.000 0.426 201 T N 4.277 119.011 114.554 0.300 0.000 2.886 201 T HA 0.374 4.724 4.350 -0.000 0.000 0.292 201 T C -0.639 174.127 174.700 0.110 0.000 1.012 201 T CA -0.509 61.714 62.100 0.205 0.000 0.982 201 T CB 1.325 70.258 68.868 0.107 0.000 1.018 201 T HN 0.703 nan 8.240 nan 0.000 0.451 202 c N 2.964 121.467 118.600 -0.163 0.000 2.355 202 c HA 0.757 5.327 4.570 -0.000 0.000 0.332 202 c C -0.122 173.750 174.090 -0.364 0.000 1.255 202 c CA -1.261 54.674 56.329 -0.656 0.000 1.792 202 c CB -0.193 41.559 42.510 -1.264 0.000 2.300 202 c HN 0.764 nan 8.230 nan 0.000 0.515 203 N N 2.066 120.561 118.700 -0.342 0.000 2.408 203 N HA 0.574 5.314 4.740 -0.000 0.000 0.280 203 N C -1.146 174.227 175.510 -0.228 0.000 1.002 203 N CA -0.300 52.624 53.050 -0.210 0.000 0.907 203 N CB 2.104 40.508 38.487 -0.138 0.000 1.161 203 N HN 0.634 nan 8.380 nan 0.000 0.488 204 V N 0.878 120.681 119.914 -0.184 0.000 2.487 204 V HA 0.714 4.834 4.120 -0.000 0.000 0.298 204 V C -0.217 175.800 176.094 -0.129 0.000 1.028 204 V CA -0.853 61.338 62.300 -0.181 0.000 0.860 204 V CB 1.390 33.092 31.823 -0.201 0.000 0.991 204 V HN 0.809 nan 8.190 nan 0.000 0.427 205 A N 3.076 125.826 122.820 -0.116 0.000 2.355 205 A HA 0.738 5.058 4.320 -0.000 0.000 0.317 205 A C -0.657 176.905 177.584 -0.037 0.000 1.094 205 A CA -0.489 51.507 52.037 -0.069 0.000 0.764 205 A CB 0.810 19.772 19.000 -0.062 0.000 1.230 205 A HN 1.036 nan 8.150 nan 0.000 0.448 206 H N 4.178 123.163 119.070 -0.141 0.000 2.716 206 H HA 0.282 4.838 4.556 -0.000 0.000 0.260 206 H C -2.296 172.980 175.328 -0.087 0.000 1.280 206 H CA -2.031 53.927 56.048 -0.150 0.000 1.506 206 H CB 1.410 31.066 29.762 -0.178 0.000 1.514 206 H HN 0.405 nan 8.280 nan 0.000 0.502 207 P HA -0.261 nan 4.420 nan 0.000 0.217 207 P C 1.477 178.649 177.300 -0.212 0.000 1.162 207 P CA 2.449 65.478 63.100 -0.118 0.000 0.901 207 P CB 0.178 31.846 31.700 -0.054 0.000 0.793 208 A N -0.445 122.203 122.820 -0.287 0.000 1.978 208 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 208 A C 2.150 179.535 177.584 -0.331 0.000 1.170 208 A CA 2.415 54.291 52.037 -0.267 0.000 0.636 208 A CB -1.404 17.496 19.000 -0.167 0.000 0.810 208 A HN 0.389 nan 8.150 nan 0.000 0.448 209 S N -2.402 112.935 115.700 -0.604 0.000 2.540 209 S HA 0.288 4.758 4.470 -0.000 0.000 0.218 209 S C 0.527 175.009 174.600 -0.197 0.000 0.977 209 S CA 0.719 58.720 58.200 -0.331 0.000 0.918 209 S CB -0.273 62.758 63.200 -0.282 0.000 0.806 209 S HN 0.751 nan 8.310 nan 0.000 0.496 210 S N 1.129 116.708 115.700 -0.201 0.000 3.631 210 S HA -0.125 4.345 4.470 -0.000 0.000 0.366 210 S C 0.039 174.593 174.600 -0.077 0.000 0.993 210 S CA 0.920 59.054 58.200 -0.110 0.000 1.167 210 S CB -2.212 60.944 63.200 -0.073 0.000 0.909 210 S HN 0.778 nan 8.310 nan 0.000 0.478 211 T N 1.715 116.223 114.554 -0.077 0.000 2.895 211 T HA 0.624 4.974 4.350 -0.000 0.000 0.283 211 T C -0.090 174.593 174.700 -0.027 0.000 1.014 211 T CA -0.639 61.444 62.100 -0.028 0.000 1.037 211 T CB 1.852 70.733 68.868 0.022 0.000 1.006 211 T HN 0.370 nan 8.240 nan 0.000 0.468 212 K N 2.161 122.542 120.400 -0.031 0.000 2.535 212 K HA 0.669 4.989 4.320 -0.000 0.000 0.250 212 K C -1.931 174.642 176.600 -0.044 0.000 0.948 212 K CA -0.598 55.664 56.287 -0.041 0.000 0.796 212 K CB 1.399 33.877 32.500 -0.037 0.000 1.216 212 K HN 0.401 nan 8.250 nan 0.000 0.432 213 V N 2.611 122.488 119.914 -0.062 0.000 2.841 213 V HA 0.428 4.548 4.120 -0.000 0.000 0.310 213 V C -1.327 174.722 176.094 -0.075 0.000 1.090 213 V CA -0.928 61.333 62.300 -0.064 0.000 0.930 213 V CB 2.247 34.023 31.823 -0.078 0.000 1.014 213 V HN 0.812 nan 8.190 nan 0.000 0.425 214 D N 2.617 122.985 120.400 -0.053 0.000 2.593 214 D HA 0.568 5.208 4.640 -0.000 0.000 0.251 214 D C -0.757 175.527 176.300 -0.027 0.000 1.140 214 D CA -0.569 53.402 54.000 -0.048 0.000 0.855 214 D CB 2.452 43.238 40.800 -0.023 0.000 1.267 214 D HN 0.277 nan 8.370 nan 0.000 0.532 215 K N 1.325 121.707 120.400 -0.031 0.000 2.463 215 K HA 0.279 4.599 4.320 -0.000 0.000 0.255 215 K C -0.595 176.042 176.600 0.062 0.000 0.942 215 K CA -0.628 55.666 56.287 0.012 0.000 0.814 215 K CB 1.767 34.266 32.500 -0.001 0.000 1.122 215 K HN 0.080 nan 8.250 nan 0.000 0.425 216 K N 3.875 124.331 120.400 0.094 0.000 2.276 216 K HA 0.287 4.607 4.320 -0.000 0.000 0.285 216 K C -0.545 176.169 176.600 0.191 0.000 1.062 216 K CA -0.679 55.694 56.287 0.143 0.000 0.918 216 K CB 0.489 33.059 32.500 0.117 0.000 1.055 216 K HN 0.437 nan 8.250 nan 0.000 0.477 217 I N 4.520 125.250 120.570 0.267 0.000 2.372 217 I HA 0.042 4.212 4.170 -0.000 0.000 0.298 217 I C 0.116 176.488 176.117 0.426 0.000 1.137 217 I CA 0.226 61.714 61.300 0.313 0.000 1.314 217 I CB 0.426 38.590 38.000 0.273 0.000 1.444 217 I HN 0.539 nan 8.210 nan 0.000 0.541 218 E N 7.707 128.088 120.200 0.301 0.000 2.313 218 E HA 0.429 4.779 4.350 -0.000 0.000 0.272 218 E C -2.257 174.515 176.600 0.286 0.000 1.038 218 E CA -1.649 54.892 56.400 0.234 0.000 0.863 218 E CB 0.666 30.446 29.700 0.132 0.000 1.060 218 E HN 0.265 nan 8.360 nan 0.000 0.402 219 P HA 0.166 nan 4.420 nan 0.000 0.275 219 P C -0.158 177.213 177.300 0.117 0.000 1.227 219 P CA -0.092 63.097 63.100 0.148 0.000 0.781 219 P CB 0.946 32.547 31.700 -0.164 0.000 0.906 220 R N 1.556 122.141 120.500 0.142 0.000 2.074 220 R HA 0.403 4.743 4.340 -0.000 0.000 0.218 220 R C 0.915 177.251 176.300 0.059 0.000 1.137 220 R CA 0.675 56.830 56.100 0.091 0.000 0.998 220 R CB -0.363 29.993 30.300 0.093 0.000 0.895 220 R HN 0.730 nan 8.270 nan 0.000 0.442 221 G N 0.000 108.839 108.800 0.065 0.000 5.446 221 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 221 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 221 G CA 0.000 45.124 45.100 0.040 0.000 0.502 221 G HN 0.000 nan 8.290 nan 0.000 0.925