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 2fyr_1_A DATA FIRST_RESID 1 DATA SEQUENCE APPTLWSRVT KFGSGWGFWV SPTVFITTTH VVPTGVKEFF GEPLSSIAIH DATA SEQUENCE QAGEFTQFRF SKKMRPDLTG MVLEEGCPEG TVCSVLIKRD SGELLPLAVR DATA SEQUENCE MGAIASMRIQ GRLVHGQSGM LLXXXXXXXX XXGTIPGDCG APYVHKRGND DATA SEQUENCE WVVCGVHAAA TKSGNTVVCA VQAGEGETAL E 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.478 177.584 -0.176 0.000 1.274 1 A CA 0.000 51.607 52.037 -0.716 0.000 0.836 1 A CB 0.000 18.451 19.000 -0.916 0.000 0.831 2 P HA 0.400 nan 4.420 nan 0.000 0.274 2 P C -2.254 175.117 177.300 0.119 0.000 1.246 2 P CA -1.235 61.876 63.100 0.019 0.000 0.795 2 P CB 0.297 32.011 31.700 0.023 0.000 1.006 3 P HA -0.166 nan 4.420 nan 0.000 0.215 3 P C 1.552 178.931 177.300 0.131 0.000 1.157 3 P CA 2.050 65.234 63.100 0.141 0.000 0.874 3 P CB -0.402 31.335 31.700 0.062 0.000 0.790 4 T N -0.327 114.267 114.554 0.066 0.000 2.759 4 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 4 T C 1.653 176.368 174.700 0.025 0.000 1.042 4 T CA 0.961 63.084 62.100 0.038 0.000 1.140 4 T CB -0.839 68.040 68.868 0.019 0.000 0.864 4 T HN -0.007 nan 8.240 nan 0.000 0.455 5 L N -0.363 120.845 121.223 -0.026 0.000 2.056 5 L HA 0.079 4.419 4.340 -0.000 0.000 0.207 5 L C 1.913 178.758 176.870 -0.041 0.000 1.078 5 L CA 1.522 56.301 54.840 -0.101 0.000 0.749 5 L CB -0.816 41.013 42.059 -0.384 0.000 0.901 5 L HN 0.360 nan 8.230 nan 0.000 0.433 6 W N -0.211 121.057 121.300 -0.053 0.000 2.402 6 W HA -0.169 4.490 4.660 -0.001 0.000 0.286 6 W C 2.877 179.416 176.519 0.033 0.000 1.221 6 W CA 1.584 58.917 57.345 -0.020 0.000 1.257 6 W CB -0.602 28.821 29.460 -0.062 0.000 1.120 6 W HN 0.407 nan 8.180 nan 0.000 0.551 7 S N 0.319 116.158 115.700 0.231 0.000 2.507 7 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 7 S C 1.602 176.295 174.600 0.155 0.000 0.988 7 S CA 0.795 59.094 58.200 0.165 0.000 0.944 7 S CB -0.337 62.914 63.200 0.085 0.000 0.762 7 S HN 0.345 nan 8.310 nan 0.000 0.526 8 R N 0.529 121.091 120.500 0.103 0.000 2.153 8 R HA 0.180 4.520 4.340 -0.000 0.000 0.218 8 R C -0.013 176.380 176.300 0.155 0.000 1.072 8 R CA 0.434 56.530 56.100 -0.007 0.000 0.990 8 R CB -0.209 29.765 30.300 -0.544 0.000 0.889 8 R HN 0.302 nan 8.270 nan 0.000 0.452 9 V N 2.401 122.491 119.914 0.294 0.000 2.446 9 V HA 0.051 4.171 4.120 -0.000 0.000 0.276 9 V C 0.086 176.466 176.094 0.476 0.000 1.030 9 V CA 0.508 63.032 62.300 0.374 0.000 1.033 9 V CB 1.027 33.015 31.823 0.275 0.000 0.993 9 V HN 0.165 nan 8.190 nan 0.000 0.477 10 T N 4.770 119.667 114.554 0.572 0.000 2.861 10 T HA 0.393 4.743 4.350 -0.000 0.000 0.287 10 T C -0.230 174.887 174.700 0.695 0.000 1.003 10 T CA -0.866 61.621 62.100 0.646 0.000 0.977 10 T CB 1.734 70.973 68.868 0.619 0.000 0.996 10 T HN 0.567 nan 8.240 nan 0.000 0.448 11 K N 2.153 122.804 120.400 0.419 0.000 2.412 11 K HA 0.420 4.740 4.320 -0.000 0.000 0.281 11 K C -1.370 175.325 176.600 0.159 0.000 1.027 11 K CA -0.187 55.966 56.287 -0.223 0.000 0.989 11 K CB -0.037 32.230 32.500 -0.388 0.000 0.935 11 K HN 0.501 nan 8.250 nan 0.000 0.475 12 F N 4.339 124.191 119.950 -0.162 0.000 2.630 12 F HA 0.460 4.987 4.527 0.000 0.000 0.325 12 F C 0.551 176.277 175.800 -0.123 0.000 1.184 12 F CA 0.410 58.389 58.000 -0.035 0.000 1.011 12 F CB 1.195 40.318 39.000 0.205 0.000 1.268 12 F HN 0.753 nan 8.300 nan 0.000 0.480 13 G N 3.537 111.936 108.800 -0.667 0.000 2.634 13 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.309 13 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.309 13 G C 0.815 175.542 174.900 -0.288 0.000 1.265 13 G CA 0.578 45.376 45.100 -0.503 0.000 0.998 13 G HN 1.647 nan 8.290 nan 0.000 0.551 14 S N 0.565 116.141 115.700 -0.207 0.000 2.671 14 S HA 0.529 4.999 4.470 -0.000 0.000 0.220 14 S C 1.119 175.644 174.600 -0.124 0.000 0.951 14 S CA 0.894 59.014 58.200 -0.133 0.000 0.932 14 S CB 0.259 63.422 63.200 -0.061 0.000 0.777 14 S HN 2.021 nan 8.310 nan 0.000 0.508 15 G N 0.068 108.759 108.800 -0.182 0.000 3.321 15 G HA2 0.589 4.549 3.960 -0.000 0.000 0.169 15 G HA3 0.589 4.549 3.960 -0.000 0.000 0.169 15 G C -1.769 172.891 174.900 -0.400 0.000 1.153 15 G CA -0.868 44.156 45.100 -0.127 0.000 1.007 15 G HN 0.413 nan 8.290 nan 0.000 0.668 16 W N -1.166 120.222 121.300 0.146 0.000 3.062 16 W HA 0.711 5.372 4.660 0.001 0.000 0.336 16 W C 0.167 176.758 176.519 0.120 0.000 1.224 16 W CA -0.233 57.229 57.345 0.195 0.000 1.159 16 W CB 1.686 31.234 29.460 0.148 0.000 1.454 16 W HN 0.802 nan 8.180 nan 0.000 0.569 17 G N 0.102 109.092 108.800 0.317 0.000 2.733 17 G HA2 0.745 4.705 3.960 -0.000 0.000 0.288 17 G HA3 0.745 4.705 3.960 -0.000 0.000 0.288 17 G C -2.527 172.121 174.900 -0.419 0.000 1.373 17 G CA -0.872 43.989 45.100 -0.399 0.000 0.895 17 G HN 0.399 nan 8.290 nan 0.000 0.479 18 F N -0.196 119.071 119.950 -1.140 0.000 2.557 18 F HA 0.575 5.102 4.527 -0.000 0.000 0.316 18 F C -1.440 174.036 175.800 -0.540 0.000 1.141 18 F CA -1.583 56.081 58.000 -0.561 0.000 0.922 18 F CB 1.586 40.392 39.000 -0.324 0.000 1.194 18 F HN 0.464 nan 8.300 nan 0.000 0.443 19 W N 7.121 128.038 121.300 -0.639 0.000 2.507 19 W HA 0.367 5.026 4.660 -0.000 0.000 0.334 19 W C 0.646 176.812 176.519 -0.587 0.000 1.165 19 W CA -0.543 56.586 57.345 -0.360 0.000 1.460 19 W CB 1.073 30.404 29.460 -0.217 0.000 1.404 19 W HN 0.371 nan 8.180 nan 0.000 0.435 20 V N 2.587 122.494 119.914 -0.010 0.000 2.548 20 V HA -0.131 3.989 4.120 -0.000 0.000 0.249 20 V C 1.146 177.307 176.094 0.111 0.000 1.055 20 V CA 1.828 64.190 62.300 0.103 0.000 1.065 20 V CB -0.558 31.390 31.823 0.208 0.000 0.681 20 V HN 0.581 nan 8.190 nan 0.000 0.462 21 S N -2.913 112.893 115.700 0.177 0.000 2.727 21 S HA 0.432 4.902 4.470 -0.000 0.000 0.278 21 S C -2.663 172.014 174.600 0.127 0.000 1.186 21 S CA -0.766 57.509 58.200 0.126 0.000 0.836 21 S CB 1.136 64.413 63.200 0.128 0.000 1.186 21 S HN -0.079 nan 8.310 nan 0.000 0.499 22 P HA -0.028 nan 4.420 nan 0.000 0.218 22 P C 1.239 178.514 177.300 -0.041 0.000 1.148 22 P CA 2.250 65.284 63.100 -0.111 0.000 0.822 22 P CB -0.134 31.513 31.700 -0.088 0.000 0.784 23 T N -6.323 108.336 114.554 0.174 0.000 2.985 23 T HA 0.197 4.547 4.350 -0.000 0.000 0.254 23 T C 0.430 175.478 174.700 0.580 0.000 1.021 23 T CA -0.081 62.229 62.100 0.351 0.000 0.957 23 T CB -0.319 68.703 68.868 0.255 0.000 1.047 23 T HN -0.243 nan 8.240 nan 0.000 0.511 24 V N 2.372 122.586 119.914 0.500 0.000 2.370 24 V HA 0.634 4.754 4.120 -0.000 0.000 0.283 24 V C -1.162 175.194 176.094 0.436 0.000 1.023 24 V CA -1.016 61.541 62.300 0.429 0.000 0.857 24 V CB 1.063 33.045 31.823 0.264 0.000 0.985 24 V HN 0.461 nan 8.190 nan 0.000 0.443 25 F N 6.881 126.875 119.950 0.074 0.000 2.518 25 F HA 0.756 5.283 4.527 0.000 0.000 0.323 25 F C -0.258 175.339 175.800 -0.338 0.000 1.129 25 F CA -0.924 56.881 58.000 -0.324 0.000 0.920 25 F CB 1.387 40.036 39.000 -0.584 0.000 1.160 25 F HN 0.511 nan 8.300 nan 0.000 0.440 26 I N 2.658 122.791 120.570 -0.728 0.000 2.603 26 I HA 0.863 5.033 4.170 -0.000 0.000 0.300 26 I C -0.768 174.801 176.117 -0.914 0.000 1.017 26 I CA -0.420 60.436 61.300 -0.739 0.000 1.098 26 I CB 2.113 39.836 38.000 -0.462 0.000 1.279 26 I HN 0.611 nan 8.210 nan 0.000 0.437 27 T N 1.903 115.950 114.554 -0.846 0.000 2.711 27 T HA 0.381 4.731 4.350 -0.000 0.000 0.302 27 T C -0.893 173.517 174.700 -0.484 0.000 1.373 27 T CA -0.295 61.465 62.100 -0.567 0.000 1.000 27 T CB 1.884 70.507 68.868 -0.407 0.000 1.483 27 T HN 0.785 nan 8.240 nan 0.000 0.499 28 T N 2.220 116.616 114.554 -0.263 0.000 2.806 28 T HA 0.305 4.655 4.350 -0.000 0.000 0.290 28 T C 1.454 176.060 174.700 -0.156 0.000 0.966 28 T CA -0.180 61.806 62.100 -0.191 0.000 1.060 28 T CB 1.098 69.898 68.868 -0.113 0.000 0.927 28 T HN 0.700 nan 8.240 nan 0.000 0.485 29 T N 2.197 116.700 114.554 -0.086 0.000 2.685 29 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 29 T C 1.825 176.546 174.700 0.035 0.000 1.034 29 T CA 1.740 63.832 62.100 -0.013 0.000 1.149 29 T CB -0.434 68.460 68.868 0.043 0.000 0.860 29 T HN 0.836 nan 8.240 nan 0.000 0.449 30 H N 1.101 120.179 119.070 0.013 0.000 2.563 30 H HA 0.161 4.717 4.556 -0.000 0.000 0.272 30 H C 1.787 177.130 175.328 0.025 0.000 1.005 30 H CA 1.117 57.178 56.048 0.021 0.000 1.171 30 H CB -0.419 29.351 29.762 0.014 0.000 1.351 30 H HN 0.452 nan 8.280 nan 0.000 0.602 31 V N -1.652 118.069 119.914 -0.322 0.000 3.661 31 V HA 0.235 4.355 4.120 -0.000 0.000 0.271 31 V C 0.823 176.848 176.094 -0.115 0.000 1.315 31 V CA -0.348 61.806 62.300 -0.242 0.000 1.072 31 V CB -0.073 31.607 31.823 -0.239 0.000 0.830 31 V HN 0.043 nan 8.190 nan 0.000 0.443 32 V N 3.797 123.705 119.914 -0.010 0.000 2.485 32 V HA 0.224 4.344 4.120 -0.000 0.000 0.287 32 V C -2.002 174.102 176.094 0.015 0.000 1.022 32 V CA -0.688 61.651 62.300 0.064 0.000 1.067 32 V CB 0.196 32.164 31.823 0.242 0.000 0.967 32 V HN 0.464 nan 8.190 nan 0.000 0.479 33 P HA 0.224 nan 4.420 nan 0.000 0.271 33 P C -0.015 177.354 177.300 0.115 0.000 1.233 33 P CA 0.012 63.102 63.100 -0.016 0.000 0.764 33 P CB 0.372 32.008 31.700 -0.107 0.000 0.825 34 T N -0.615 113.976 114.554 0.062 0.000 2.943 34 T HA 0.589 4.939 4.350 -0.000 0.000 0.284 34 T C 1.044 175.742 174.700 -0.003 0.000 1.015 34 T CA 0.006 62.140 62.100 0.058 0.000 1.042 34 T CB 1.550 70.454 68.868 0.059 0.000 1.055 34 T HN 0.631 nan 8.240 nan 0.000 0.500 35 G N 0.034 108.817 108.800 -0.028 0.000 2.234 35 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.235 35 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.235 35 G C 0.195 175.040 174.900 -0.092 0.000 0.997 35 G CA 0.090 45.160 45.100 -0.050 0.000 0.623 35 G HN 1.804 nan 8.290 nan 0.000 0.514 36 V N -1.536 118.296 119.914 -0.136 0.000 2.953 36 V HA 0.865 4.985 4.120 -0.000 0.000 0.304 36 V C 1.153 177.076 176.094 -0.284 0.000 1.073 36 V CA 0.506 62.674 62.300 -0.220 0.000 1.064 36 V CB 1.729 33.370 31.823 -0.303 0.000 1.047 36 V HN 0.148 nan 8.190 nan 0.000 0.478 37 K N 0.658 120.894 120.400 -0.274 0.000 2.374 37 K HA 0.283 4.603 4.320 -0.000 0.000 0.202 37 K C -0.073 176.341 176.600 -0.310 0.000 1.040 37 K CA 0.557 56.697 56.287 -0.246 0.000 1.085 37 K CB 0.044 32.455 32.500 -0.149 0.000 0.873 37 K HN 1.085 nan 8.250 nan 0.000 0.539 38 E N -1.810 118.118 120.200 -0.453 0.000 2.409 38 E HA 0.394 4.744 4.350 -0.000 0.000 0.280 38 E C -1.334 174.927 176.600 -0.565 0.000 1.079 38 E CA -0.772 55.378 56.400 -0.417 0.000 0.840 38 E CB 0.384 29.985 29.700 -0.166 0.000 1.309 38 E HN -0.159 nan 8.360 nan 0.000 0.447 39 F N 1.189 121.113 119.950 -0.044 0.000 2.539 39 F HA 0.528 5.055 4.527 0.000 0.000 0.318 39 F C -0.407 175.417 175.800 0.040 0.000 1.135 39 F CA -1.595 56.340 58.000 -0.108 0.000 0.915 39 F CB 1.079 40.001 39.000 -0.131 0.000 1.176 39 F HN 0.580 nan 8.300 nan 0.000 0.440 40 F N 1.549 121.661 119.950 0.270 0.000 3.100 40 F HA -0.131 4.396 4.527 0.000 0.000 0.283 40 F C 1.442 177.273 175.800 0.052 0.000 0.900 40 F CA 0.919 58.982 58.000 0.104 0.000 1.010 40 F CB -1.678 37.313 39.000 -0.014 0.000 1.029 40 F HN 0.896 nan 8.300 nan 0.000 0.637 41 G N -1.272 107.621 108.800 0.156 0.000 2.159 41 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.256 41 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.256 41 G C 0.008 174.965 174.900 0.095 0.000 0.977 41 G CA 0.244 45.399 45.100 0.092 0.000 0.652 41 G HN 0.410 nan 8.290 nan 0.000 0.531 42 E N 0.925 121.224 120.200 0.165 0.000 2.151 42 E HA 0.422 4.772 4.350 -0.000 0.000 0.275 42 E C -2.488 174.161 176.600 0.082 0.000 0.936 42 E CA -2.083 54.424 56.400 0.179 0.000 0.777 42 E CB 1.714 31.650 29.700 0.392 0.000 1.108 42 E HN 0.120 nan 8.360 nan 0.000 0.401 43 P HA 0.048 nan 4.420 nan 0.000 0.266 43 P C 1.050 178.313 177.300 -0.062 0.000 1.195 43 P CA 0.020 63.096 63.100 -0.040 0.000 0.768 43 P CB 0.692 32.379 31.700 -0.022 0.000 0.838 44 L N 1.767 122.911 121.223 -0.133 0.000 2.081 44 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 44 L C 2.280 179.107 176.870 -0.072 0.000 1.080 44 L CA 2.287 57.044 54.840 -0.138 0.000 0.754 44 L CB -1.029 40.930 42.059 -0.166 0.000 0.893 44 L HN 0.472 nan 8.230 nan 0.000 0.433 45 S N -0.934 114.737 115.700 -0.048 0.000 2.442 45 S HA -0.144 4.326 4.470 -0.000 0.000 0.236 45 S C 1.851 176.444 174.600 -0.011 0.000 1.007 45 S CA 1.038 59.224 58.200 -0.023 0.000 0.965 45 S CB -0.493 62.698 63.200 -0.015 0.000 0.773 45 S HN 0.538 nan 8.310 nan 0.000 0.504 46 S N 0.548 116.245 115.700 -0.006 0.000 2.634 46 S HA 0.423 4.893 4.470 -0.000 0.000 0.221 46 S C 0.213 174.813 174.600 -0.001 0.000 0.952 46 S CA -0.771 57.441 58.200 0.020 0.000 0.930 46 S CB -0.689 62.545 63.200 0.056 0.000 0.780 46 S HN 0.548 nan 8.310 nan 0.000 0.498 47 I N 1.305 121.833 120.570 -0.069 0.000 2.509 47 I HA 0.584 4.754 4.170 -0.000 0.000 0.293 47 I C -0.240 175.795 176.117 -0.136 0.000 1.020 47 I CA -1.247 59.940 61.300 -0.188 0.000 1.088 47 I CB 2.068 39.848 38.000 -0.366 0.000 1.267 47 I HN 0.133 nan 8.210 nan 0.000 0.430 48 A N 7.629 130.352 122.820 -0.161 0.000 2.366 48 A HA 0.649 4.969 4.320 -0.000 0.000 0.322 48 A C -0.358 177.062 177.584 -0.273 0.000 1.397 48 A CA -0.300 51.626 52.037 -0.185 0.000 0.984 48 A CB -0.270 18.609 19.000 -0.201 0.000 1.149 48 A HN 0.653 nan 8.150 nan 0.000 0.540 49 I N 4.227 124.742 120.570 -0.093 0.000 2.297 49 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 49 I C -0.511 175.668 176.117 0.103 0.000 1.033 49 I CA -0.457 60.902 61.300 0.098 0.000 1.253 49 I CB 0.621 38.790 38.000 0.282 0.000 1.396 49 I HN 0.539 nan 8.210 nan 0.000 0.476 50 H N 6.238 125.379 119.070 0.119 0.000 2.541 50 H HA 0.450 5.006 4.556 -0.000 0.000 0.316 50 H C -0.698 174.671 175.328 0.068 0.000 1.043 50 H CA -0.598 55.503 56.048 0.088 0.000 1.232 50 H CB 1.096 30.912 29.762 0.091 0.000 1.406 50 H HN 0.519 nan 8.280 nan 0.000 0.469 51 Q N 1.607 121.523 119.800 0.194 0.000 2.325 51 Q HA 0.692 5.032 4.340 -0.000 0.000 0.270 51 Q C -0.803 175.275 176.000 0.130 0.000 1.020 51 Q CA -1.019 54.862 55.803 0.131 0.000 0.785 51 Q CB 2.688 31.487 28.738 0.102 0.000 1.259 51 Q HN 0.685 nan 8.270 nan 0.000 0.452 52 A N 2.394 125.309 122.820 0.159 0.000 2.483 52 A HA 0.741 5.061 4.320 -0.000 0.000 0.308 52 A C 0.569 178.236 177.584 0.138 0.000 1.291 52 A CA 0.207 52.317 52.037 0.122 0.000 0.774 52 A CB 0.288 19.349 19.000 0.102 0.000 1.134 52 A HN 0.914 nan 8.150 nan 0.000 0.471 53 G N 1.622 110.480 108.800 0.097 0.000 2.561 53 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.289 53 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.289 53 G C 0.548 175.512 174.900 0.106 0.000 1.169 53 G CA 0.459 45.616 45.100 0.096 0.000 0.980 53 G HN 0.636 nan 8.290 nan 0.000 0.550 54 E N 0.396 120.666 120.200 0.117 0.000 2.476 54 E HA 0.253 4.603 4.350 -0.000 0.000 0.191 54 E C 0.091 176.747 176.600 0.094 0.000 1.064 54 E CA -0.045 56.415 56.400 0.100 0.000 0.866 54 E CB 0.078 29.831 29.700 0.087 0.000 0.952 54 E HN 0.275 nan 8.360 nan 0.000 0.492 55 F N 0.765 120.706 119.950 -0.015 0.000 2.411 55 F HA 0.264 4.790 4.527 -0.000 0.000 0.352 55 F C -0.190 175.566 175.800 -0.074 0.000 1.123 55 F CA -0.256 57.713 58.000 -0.053 0.000 1.044 55 F CB 1.286 40.267 39.000 -0.032 0.000 1.135 55 F HN -0.368 nan 8.300 nan 0.000 0.461 56 T N 5.867 120.072 114.554 -0.581 0.000 2.841 56 T HA 0.314 4.664 4.350 -0.000 0.000 0.283 56 T C -1.328 172.936 174.700 -0.726 0.000 1.000 56 T CA -0.609 61.203 62.100 -0.479 0.000 0.977 56 T CB 1.603 70.174 68.868 -0.496 0.000 0.979 56 T HN 0.660 nan 8.240 nan 0.000 0.446 57 Q N 2.511 122.061 119.800 -0.416 0.000 2.323 57 Q HA 0.580 4.920 4.340 -0.000 0.000 0.271 57 Q C -1.788 174.050 176.000 -0.270 0.000 1.048 57 Q CA -0.714 54.897 55.803 -0.320 0.000 0.792 57 Q CB 1.063 29.851 28.738 0.083 0.000 1.280 57 Q HN 0.467 nan 8.270 nan 0.000 0.441 58 F N 2.098 121.990 119.950 -0.097 0.000 2.458 58 F HA 0.512 5.039 4.527 0.000 0.000 0.336 58 F C 0.113 175.833 175.800 -0.134 0.000 1.114 58 F CA -0.835 57.038 58.000 -0.211 0.000 0.987 58 F CB 1.580 40.391 39.000 -0.314 0.000 1.130 58 F HN 0.445 nan 8.300 nan 0.000 0.458 59 R N 3.853 124.335 120.500 -0.031 0.000 2.371 59 R HA 0.505 4.845 4.340 -0.000 0.000 0.312 59 R C -1.576 174.709 176.300 -0.025 0.000 0.980 59 R CA -0.407 55.729 56.100 0.060 0.000 0.867 59 R CB 0.469 30.791 30.300 0.036 0.000 1.163 59 R HN 0.479 nan 8.270 nan 0.000 0.492 60 F N 1.360 121.415 119.950 0.175 0.000 2.382 60 F HA 0.113 4.640 4.527 -0.000 0.000 0.331 60 F C 1.754 177.611 175.800 0.096 0.000 1.121 60 F CA 0.044 58.127 58.000 0.138 0.000 1.183 60 F CB 1.836 40.943 39.000 0.178 0.000 1.207 60 F HN 0.599 nan 8.300 nan 0.000 0.555 61 S N 0.031 115.873 115.700 0.237 0.000 2.603 61 S HA 0.045 4.515 4.470 -0.000 0.000 0.220 61 S C 0.251 174.932 174.600 0.135 0.000 0.967 61 S CA -0.137 58.152 58.200 0.147 0.000 0.920 61 S CB -0.240 63.019 63.200 0.099 0.000 0.773 61 S HN 0.626 nan 8.310 nan 0.000 0.529 62 K N 1.362 121.865 120.400 0.172 0.000 2.422 62 K HA 0.334 4.654 4.320 -0.000 0.000 0.251 62 K C -1.364 175.264 176.600 0.048 0.000 0.933 62 K CA -0.728 55.612 56.287 0.088 0.000 0.798 62 K CB 1.261 33.799 32.500 0.063 0.000 1.238 62 K HN -0.072 nan 8.250 nan 0.000 0.428 63 K N 4.156 124.546 120.400 -0.017 0.000 2.402 63 K HA 0.057 4.377 4.320 -0.000 0.000 0.285 63 K C 0.831 177.300 176.600 -0.219 0.000 1.054 63 K CA -0.058 56.173 56.287 -0.093 0.000 1.001 63 K CB 0.473 32.919 32.500 -0.089 0.000 0.946 63 K HN 0.488 nan 8.250 nan 0.000 0.473 64 M N 1.652 121.017 119.600 -0.391 0.000 2.466 64 M HA 0.025 4.505 4.480 -0.000 0.000 0.265 64 M C 0.572 176.397 176.300 -0.791 0.000 1.122 64 M CA 1.096 56.005 55.300 -0.652 0.000 1.157 64 M CB -0.021 31.974 32.600 -1.009 0.000 1.352 64 M HN 0.309 nan 8.290 nan 0.000 0.464 65 R N 1.014 121.025 120.500 -0.814 0.000 2.681 65 R HA 0.281 4.621 4.340 -0.000 0.000 0.277 65 R C -2.022 174.043 176.300 -0.393 0.000 1.563 65 R CA -1.422 54.253 56.100 -0.709 0.000 1.673 65 R CB 0.235 29.916 30.300 -1.032 0.000 1.258 65 R HN 0.060 nan 8.270 nan 0.000 0.650 66 P HA -0.145 nan 4.420 nan 0.000 0.228 66 P C 0.503 177.718 177.300 -0.141 0.000 1.151 66 P CA 1.013 64.010 63.100 -0.173 0.000 0.770 66 P CB 0.336 31.953 31.700 -0.140 0.000 0.786 67 D N -0.280 120.020 120.400 -0.166 0.000 2.277 67 D HA -0.062 4.578 4.640 -0.000 0.000 0.208 67 D C 0.859 177.096 176.300 -0.105 0.000 0.962 67 D CA 0.276 54.203 54.000 -0.122 0.000 0.865 67 D CB -0.452 40.271 40.800 -0.127 0.000 0.939 67 D HN 0.233 nan 8.370 nan 0.000 0.510 68 L N 1.928 123.070 121.223 -0.135 0.000 2.350 68 L HA 0.188 4.528 4.340 -0.000 0.000 0.275 68 L C 0.910 177.745 176.870 -0.058 0.000 1.099 68 L CA -0.647 54.135 54.840 -0.098 0.000 0.808 68 L CB 1.508 43.490 42.059 -0.128 0.000 1.149 68 L HN -0.018 nan 8.230 nan 0.000 0.442 69 T N -0.091 114.448 114.554 -0.025 0.000 2.918 69 T HA 0.296 4.646 4.350 -0.000 0.000 0.302 69 T C 0.648 175.358 174.700 0.016 0.000 1.045 69 T CA -0.579 61.521 62.100 0.001 0.000 1.114 69 T CB 1.146 70.024 68.868 0.017 0.000 0.965 69 T HN 0.708 nan 8.240 nan 0.000 0.540 70 G N 2.874 111.693 108.800 0.032 0.000 2.474 70 G HA2 0.451 4.411 3.960 -0.000 0.000 0.233 70 G HA3 0.451 4.411 3.960 -0.000 0.000 0.233 70 G C -0.112 174.829 174.900 0.070 0.000 1.278 70 G CA -0.455 44.680 45.100 0.058 0.000 0.861 70 G HN 1.149 nan 8.290 nan 0.000 0.567 71 M N 0.624 120.282 119.600 0.096 0.000 2.658 71 M HA 0.667 5.147 4.480 -0.000 0.000 0.295 71 M C -0.841 175.529 176.300 0.116 0.000 1.248 71 M CA -1.113 54.255 55.300 0.112 0.000 0.843 71 M CB 1.997 34.689 32.600 0.153 0.000 1.749 71 M HN 0.181 nan 8.290 nan 0.000 0.464 72 V N 2.560 122.531 119.914 0.094 0.000 2.572 72 V HA 0.256 4.376 4.120 -0.000 0.000 0.291 72 V C -0.471 175.673 176.094 0.084 0.000 1.039 72 V CA -0.433 61.911 62.300 0.074 0.000 1.055 72 V CB 0.846 32.693 31.823 0.040 0.000 0.969 72 V HN 0.664 nan 8.190 nan 0.000 0.482 73 L N 6.237 127.512 121.223 0.086 0.000 2.319 73 L HA 0.619 4.959 4.340 -0.000 0.000 0.281 73 L C -0.245 176.653 176.870 0.046 0.000 1.005 73 L CA 0.258 55.151 54.840 0.088 0.000 0.828 73 L CB 1.288 43.428 42.059 0.134 0.000 1.227 73 L HN 0.726 nan 8.230 nan 0.000 0.415 74 E N 2.690 122.906 120.200 0.028 0.000 2.299 74 E HA 0.301 4.651 4.350 -0.000 0.000 0.260 74 E C -1.162 175.417 176.600 -0.035 0.000 0.944 74 E CA -0.867 55.537 56.400 0.007 0.000 0.815 74 E CB 1.849 31.570 29.700 0.035 0.000 1.252 74 E HN 0.557 nan 8.360 nan 0.000 0.418 75 E N 1.258 121.422 120.200 -0.059 0.000 1.865 75 E HA 0.260 4.610 4.350 -0.000 0.000 0.269 75 E C 0.183 176.733 176.600 -0.084 0.000 1.177 75 E CA 0.091 56.423 56.400 -0.112 0.000 0.932 75 E CB -0.268 29.375 29.700 -0.094 0.000 1.066 75 E HN 0.726 nan 8.360 nan 0.000 0.405 76 G N 2.636 111.382 108.800 -0.089 0.000 2.692 76 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.248 76 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.248 76 G C -0.114 174.783 174.900 -0.005 0.000 1.340 76 G CA -0.337 44.724 45.100 -0.065 0.000 0.896 76 G HN 1.000 nan 8.290 nan 0.000 0.570 77 C N -2.986 116.299 119.300 -0.024 0.000 3.236 77 C HA 0.887 5.347 4.460 -0.000 0.000 0.312 77 C C -2.704 172.243 174.990 -0.072 0.000 1.374 77 C CA -1.626 57.365 59.018 -0.046 0.000 1.455 77 C CB 1.036 28.690 27.740 -0.144 0.000 1.834 77 C HN 0.861 nan 8.230 nan 0.000 0.460 78 P HA 0.184 nan 4.420 nan 0.000 0.269 78 P C -0.220 177.037 177.300 -0.073 0.000 1.215 78 P CA 0.352 63.410 63.100 -0.070 0.000 0.780 78 P CB 0.393 32.051 31.700 -0.070 0.000 0.898 79 E N 1.151 121.320 120.200 -0.051 0.000 2.452 79 E HA 0.085 4.435 4.350 -0.000 0.000 0.261 79 E C 1.359 177.930 176.600 -0.048 0.000 0.987 79 E CA 1.552 57.927 56.400 -0.043 0.000 0.926 79 E CB -0.036 29.645 29.700 -0.031 0.000 0.934 79 E HN 0.821 nan 8.360 nan 0.000 0.452 80 G N 3.192 111.967 108.800 -0.043 0.000 2.225 80 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.254 80 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.254 80 G C 0.486 175.350 174.900 -0.061 0.000 0.988 80 G CA 0.394 45.468 45.100 -0.043 0.000 0.625 80 G HN 0.520 nan 8.290 nan 0.000 0.527 81 T N 1.431 115.929 114.554 -0.093 0.000 2.867 81 T HA 0.402 4.752 4.350 -0.000 0.000 0.297 81 T C 0.595 175.234 174.700 -0.101 0.000 0.989 81 T CA 0.121 62.133 62.100 -0.148 0.000 1.159 81 T CB 2.155 70.853 68.868 -0.283 0.000 0.928 81 T HN 0.466 nan 8.240 nan 0.000 0.538 82 V N 4.508 124.375 119.914 -0.079 0.000 2.389 82 V HA 0.163 4.283 4.120 -0.000 0.000 0.264 82 V C 0.635 176.729 176.094 -0.000 0.000 1.049 82 V CA -0.596 61.686 62.300 -0.031 0.000 0.932 82 V CB -0.227 31.585 31.823 -0.018 0.000 1.011 82 V HN 1.071 nan 8.190 nan 0.000 0.475 83 C N 3.165 122.477 119.300 0.020 0.000 2.484 83 C HA 0.775 5.235 4.460 -0.000 0.000 0.409 83 C C 0.727 175.721 174.990 0.005 0.000 1.434 83 C CA -0.435 58.627 59.018 0.072 0.000 1.913 83 C CB 1.809 29.617 27.740 0.112 0.000 2.028 83 C HN 0.774 nan 8.230 nan 0.000 0.516 84 S N -0.168 115.517 115.700 -0.026 0.000 2.614 84 S HA 0.590 5.060 4.470 -0.000 0.000 0.288 84 S C -1.325 173.092 174.600 -0.304 0.000 1.137 84 S CA -0.373 57.755 58.200 -0.120 0.000 0.992 84 S CB 0.916 64.102 63.200 -0.023 0.000 1.026 84 S HN 0.486 nan 8.310 nan 0.000 0.486 85 V N 6.656 126.316 119.914 -0.422 0.000 2.368 85 V HA 0.315 4.435 4.120 -0.000 0.000 0.266 85 V C 0.248 176.113 176.094 -0.382 0.000 1.045 85 V CA -0.477 61.490 62.300 -0.555 0.000 0.899 85 V CB 0.762 32.172 31.823 -0.688 0.000 1.006 85 V HN 0.810 nan 8.190 nan 0.000 0.470 86 L N 6.587 127.534 121.223 -0.460 0.000 2.382 86 L HA 0.342 4.682 4.340 -0.000 0.000 0.259 86 L C 0.085 176.787 176.870 -0.280 0.000 1.291 86 L CA 0.227 54.680 54.840 -0.645 0.000 1.176 86 L CB -0.531 40.888 42.059 -1.067 0.000 1.373 86 L HN 0.514 nan 8.230 nan 0.000 0.426 87 I N 2.529 123.047 120.570 -0.086 0.000 2.416 87 I HA 0.118 4.288 4.170 -0.000 0.000 0.288 87 I C 0.468 176.530 176.117 -0.091 0.000 1.051 87 I CA 0.106 61.318 61.300 -0.146 0.000 1.375 87 I CB 0.735 38.639 38.000 -0.161 0.000 1.407 87 I HN 0.442 nan 8.210 nan 0.000 0.516 88 K N 6.485 126.591 120.400 -0.489 0.000 2.207 88 K HA 0.552 4.872 4.320 -0.000 0.000 0.255 88 K C -0.601 175.644 176.600 -0.592 0.000 0.941 88 K CA -0.992 54.941 56.287 -0.590 0.000 0.825 88 K CB 1.798 33.752 32.500 -0.911 0.000 1.119 88 K HN 0.401 nan 8.250 nan 0.000 0.430 89 R N 1.360 121.762 120.500 -0.162 0.000 2.720 89 R HA 0.150 4.490 4.340 -0.000 0.000 0.272 89 R C 0.463 176.947 176.300 0.307 0.000 0.991 89 R CA -0.587 55.579 56.100 0.109 0.000 1.010 89 R CB 0.870 31.199 30.300 0.050 0.000 1.141 89 R HN 0.717 nan 8.270 nan 0.000 0.494 90 D N 0.516 121.142 120.400 0.378 0.000 2.190 90 D HA -0.150 4.490 4.640 -0.000 0.000 0.200 90 D C 1.407 177.822 176.300 0.191 0.000 0.992 90 D CA 1.936 56.122 54.000 0.309 0.000 0.854 90 D CB 0.243 41.157 40.800 0.191 0.000 0.936 90 D HN 0.526 nan 8.370 nan 0.000 0.462 91 S N -0.852 114.926 115.700 0.130 0.000 2.447 91 S HA 0.076 4.546 4.470 -0.000 0.000 0.233 91 S C 1.798 176.435 174.600 0.063 0.000 1.006 91 S CA 1.303 59.549 58.200 0.076 0.000 0.957 91 S CB 0.431 63.658 63.200 0.045 0.000 0.773 91 S HN 0.355 nan 8.310 nan 0.000 0.507 92 G N 0.872 109.716 108.800 0.074 0.000 2.253 92 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.209 92 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.209 92 G C -0.132 174.733 174.900 -0.059 0.000 0.997 92 G CA 0.026 45.145 45.100 0.031 0.000 0.640 92 G HN 0.776 nan 8.290 nan 0.000 0.496 93 E N 1.163 121.327 120.200 -0.060 0.000 2.452 93 E HA 0.343 4.693 4.350 -0.000 0.000 0.261 93 E C 0.142 176.619 176.600 -0.204 0.000 0.987 93 E CA -0.159 56.169 56.400 -0.119 0.000 0.926 93 E CB 0.157 29.814 29.700 -0.073 0.000 0.934 93 E HN 0.400 nan 8.360 nan 0.000 0.452 94 L N 5.172 126.203 121.223 -0.320 0.000 2.295 94 L HA 0.368 4.708 4.340 -0.000 0.000 0.285 94 L C -0.310 176.403 176.870 -0.261 0.000 1.035 94 L CA -0.873 53.656 54.840 -0.519 0.000 0.806 94 L CB 1.128 42.549 42.059 -1.063 0.000 1.214 94 L HN 0.578 nan 8.230 nan 0.000 0.426 95 L N 6.345 127.517 121.223 -0.086 0.000 2.488 95 L HA 0.438 4.778 4.340 -0.000 0.000 0.250 95 L C -2.367 174.556 176.870 0.088 0.000 1.280 95 L CA -1.342 53.491 54.840 -0.011 0.000 0.929 95 L CB 1.092 43.124 42.059 -0.044 0.000 1.200 95 L HN 0.253 nan 8.230 nan 0.000 0.495 96 P HA 0.140 nan 4.420 nan 0.000 0.271 96 P C -0.959 176.348 177.300 0.010 0.000 1.233 96 P CA 0.138 63.328 63.100 0.149 0.000 0.764 96 P CB 0.840 32.696 31.700 0.261 0.000 0.825 97 L N 3.184 124.361 121.223 -0.076 0.000 2.305 97 L HA 0.551 4.891 4.340 -0.000 0.000 0.284 97 L C 0.783 177.585 176.870 -0.113 0.000 1.013 97 L CA -1.040 53.743 54.840 -0.095 0.000 0.819 97 L CB 1.719 43.697 42.059 -0.135 0.000 1.227 97 L HN 0.338 nan 8.230 nan 0.000 0.417 98 A N 3.610 126.394 122.820 -0.060 0.000 2.401 98 A HA 0.590 4.910 4.320 -0.000 0.000 0.259 98 A C -0.481 177.070 177.584 -0.054 0.000 1.103 98 A CA -0.247 51.763 52.037 -0.045 0.000 0.789 98 A CB 1.163 20.157 19.000 -0.010 0.000 1.035 98 A HN 0.511 nan 8.150 nan 0.000 0.491 99 V N 3.433 123.316 119.914 -0.052 0.000 2.851 99 V HA 0.599 4.719 4.120 -0.000 0.000 0.307 99 V C -0.505 175.588 176.094 -0.002 0.000 1.129 99 V CA -0.850 61.434 62.300 -0.027 0.000 0.932 99 V CB 1.907 33.706 31.823 -0.040 0.000 1.024 99 V HN 1.046 nan 8.190 nan 0.000 0.426 100 R N 6.762 127.267 120.500 0.007 0.000 2.207 100 R HA 0.524 4.864 4.340 -0.000 0.000 0.334 100 R C -0.244 176.066 176.300 0.017 0.000 1.013 100 R CA -0.747 55.355 56.100 0.002 0.000 0.858 100 R CB 0.884 31.182 30.300 -0.003 0.000 1.094 100 R HN 0.738 nan 8.270 nan 0.000 0.457 101 M N 2.553 122.161 119.600 0.014 0.000 2.245 101 M HA 0.197 4.677 4.480 -0.000 0.000 0.330 101 M C 0.908 177.208 176.300 0.000 0.000 1.098 101 M CA 0.229 55.543 55.300 0.023 0.000 1.172 101 M CB 0.900 33.509 32.600 0.014 0.000 1.467 101 M HN 0.842 nan 8.290 nan 0.000 0.454 102 G N 0.631 109.431 108.800 0.001 0.000 3.247 102 G HA2 0.724 4.684 3.960 -0.000 0.000 0.163 102 G HA3 0.724 4.684 3.960 -0.000 0.000 0.163 102 G C -0.991 173.896 174.900 -0.022 0.000 1.206 102 G CA -0.216 44.878 45.100 -0.009 0.000 0.918 102 G HN 0.858 nan 8.290 nan 0.000 0.625 103 A N -0.631 122.177 122.820 -0.022 0.000 2.340 103 A HA 0.647 4.967 4.320 -0.000 0.000 0.268 103 A C -0.220 177.339 177.584 -0.043 0.000 1.100 103 A CA -0.313 51.707 52.037 -0.027 0.000 0.803 103 A CB 0.122 19.111 19.000 -0.018 0.000 1.043 103 A HN 0.430 nan 8.150 nan 0.000 0.488 104 I N 1.142 121.684 120.570 -0.048 0.000 2.396 104 I HA 0.590 4.760 4.170 -0.000 0.000 0.292 104 I C 0.559 176.656 176.117 -0.034 0.000 0.999 104 I CA 0.367 61.622 61.300 -0.077 0.000 1.310 104 I CB 1.531 39.480 38.000 -0.084 0.000 1.404 104 I HN 0.868 nan 8.210 nan 0.000 0.496 105 A N 3.653 126.452 122.820 -0.035 0.000 2.490 105 A HA 0.565 4.885 4.320 -0.000 0.000 0.292 105 A C -1.276 176.354 177.584 0.077 0.000 1.047 105 A CA -0.608 51.452 52.037 0.039 0.000 0.632 105 A CB 0.924 19.933 19.000 0.014 0.000 1.323 105 A HN 0.448 nan 8.150 nan 0.000 0.448 106 S N 0.654 116.414 115.700 0.100 0.000 2.422 106 S HA 0.633 5.103 4.470 -0.000 0.000 0.298 106 S C -0.316 174.306 174.600 0.038 0.000 1.118 106 S CA -0.121 58.135 58.200 0.094 0.000 1.083 106 S CB 0.077 63.322 63.200 0.075 0.000 0.971 106 S HN 0.483 nan 8.310 nan 0.000 0.478 107 M N 2.590 122.204 119.600 0.022 0.000 2.456 107 M HA 0.474 4.954 4.480 -0.000 0.000 0.324 107 M C -0.182 176.119 176.300 0.002 0.000 1.124 107 M CA -0.847 54.456 55.300 0.005 0.000 0.959 107 M CB 1.556 34.151 32.600 -0.008 0.000 1.692 107 M HN 0.303 nan 8.290 nan 0.000 0.444 108 R N 3.195 123.694 120.500 -0.001 0.000 2.272 108 R HA 0.496 4.836 4.340 -0.000 0.000 0.334 108 R C -1.701 174.592 176.300 -0.011 0.000 1.117 108 R CA 0.363 56.460 56.100 -0.004 0.000 0.966 108 R CB -0.403 29.895 30.300 -0.003 0.000 1.049 108 R HN 0.684 nan 8.270 nan 0.000 0.477 109 I N 4.596 125.155 120.570 -0.018 0.000 2.418 109 I HA 0.191 4.361 4.170 -0.000 0.000 0.287 109 I C -0.206 175.889 176.117 -0.037 0.000 1.008 109 I CA -0.870 60.413 61.300 -0.028 0.000 1.104 109 I CB 1.924 39.901 38.000 -0.038 0.000 1.264 109 I HN 0.519 nan 8.210 nan 0.000 0.438 110 Q N 4.714 124.494 119.800 -0.033 0.000 2.451 110 Q HA -0.237 4.103 4.340 -0.000 0.000 0.305 110 Q C 1.086 177.066 176.000 -0.033 0.000 1.345 110 Q CA 1.153 56.934 55.803 -0.037 0.000 0.854 110 Q CB -1.413 27.290 28.738 -0.059 0.000 1.162 110 Q HN 1.258 nan 8.270 nan 0.000 0.440 111 G N -0.805 107.982 108.800 -0.022 0.000 2.347 111 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.247 111 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.247 111 G C 0.319 175.211 174.900 -0.013 0.000 1.037 111 G CA 0.591 45.682 45.100 -0.015 0.000 0.622 111 G HN 0.395 nan 8.290 nan 0.000 0.521 112 R N -0.391 120.098 120.500 -0.018 0.000 2.486 112 R HA 0.636 4.976 4.340 -0.000 0.000 0.286 112 R C -0.557 175.741 176.300 -0.004 0.000 0.999 112 R CA -0.935 55.159 56.100 -0.010 0.000 0.993 112 R CB 1.489 31.780 30.300 -0.015 0.000 1.084 112 R HN 0.152 nan 8.270 nan 0.000 0.487 113 L N 3.001 124.228 121.223 0.007 0.000 2.278 113 L HA 0.231 4.571 4.340 -0.000 0.000 0.287 113 L C -0.958 175.930 176.870 0.029 0.000 1.072 113 L CA -0.061 54.788 54.840 0.015 0.000 0.819 113 L CB 1.397 43.466 42.059 0.016 0.000 1.176 113 L HN 0.285 nan 8.230 nan 0.000 0.435 114 V N 4.802 124.733 119.914 0.027 0.000 2.384 114 V HA 0.218 4.338 4.120 -0.000 0.000 0.287 114 V C -0.599 175.533 176.094 0.064 0.000 1.020 114 V CA -0.764 61.558 62.300 0.037 0.000 0.850 114 V CB 1.137 32.959 31.823 -0.003 0.000 0.987 114 V HN 0.719 nan 8.190 nan 0.000 0.436 115 H N 3.857 122.919 119.070 -0.014 0.000 2.872 115 H HA 0.677 5.233 4.556 0.000 0.000 0.273 115 H C 0.209 175.513 175.328 -0.040 0.000 1.205 115 H CA 0.526 56.556 56.048 -0.029 0.000 1.342 115 H CB 0.468 30.211 29.762 -0.031 0.000 1.469 115 H HN 0.819 nan 8.280 nan 0.000 0.487 116 G N 2.952 111.559 108.800 -0.322 0.000 2.731 116 G HA2 0.294 4.254 3.960 -0.000 0.000 0.309 116 G HA3 0.294 4.254 3.960 -0.000 0.000 0.309 116 G C -1.577 173.163 174.900 -0.266 0.000 1.273 116 G CA -0.871 44.032 45.100 -0.328 0.000 0.798 116 G HN 0.587 nan 8.290 nan 0.000 0.509 117 Q N 0.084 119.755 119.800 -0.215 0.000 2.304 117 Q HA 0.565 4.905 4.340 -0.000 0.000 0.270 117 Q C -0.149 175.792 176.000 -0.098 0.000 1.035 117 Q CA -0.664 55.053 55.803 -0.145 0.000 0.781 117 Q CB 1.768 30.424 28.738 -0.137 0.000 1.261 117 Q HN 0.788 nan 8.270 nan 0.000 0.444 118 S N 1.607 117.279 115.700 -0.047 0.000 2.669 118 S HA 0.940 5.410 4.470 -0.000 0.000 0.270 118 S C 0.199 174.822 174.600 0.038 0.000 1.225 118 S CA -0.076 58.123 58.200 -0.001 0.000 0.991 118 S CB 1.658 64.858 63.200 0.001 0.000 0.987 118 S HN 0.771 nan 8.310 nan 0.000 0.552 119 G N -0.517 108.329 108.800 0.077 0.000 2.646 119 G HA2 0.532 4.492 3.960 -0.000 0.000 0.291 119 G HA3 0.532 4.492 3.960 -0.000 0.000 0.291 119 G C -1.717 173.226 174.900 0.072 0.000 1.445 119 G CA -0.932 44.220 45.100 0.086 0.000 0.814 119 G HN 0.812 nan 8.290 nan 0.000 0.495 120 M N 1.863 121.492 119.600 0.048 0.000 2.167 120 M HA 0.520 5.000 4.480 -0.000 0.000 0.333 120 M C -0.616 175.698 176.300 0.024 0.000 1.030 120 M CA -0.755 54.565 55.300 0.034 0.000 0.963 120 M CB 0.936 33.548 32.600 0.020 0.000 1.589 120 M HN 0.405 nan 8.290 nan 0.000 0.431 121 L N 5.586 126.823 121.223 0.022 0.000 2.490 121 L HA 0.150 4.490 4.340 -0.000 0.000 0.274 121 L C -0.275 176.594 176.870 -0.001 0.000 1.201 121 L CA 0.133 54.974 54.840 0.002 0.000 0.869 121 L CB 0.237 42.296 42.059 0.000 0.000 1.123 121 L HN 0.724 nan 8.230 nan 0.000 0.484 134 T N -1.608 112.942 114.554 -0.006 0.000 2.918 134 T HA 0.776 5.126 4.350 -0.000 0.000 0.283 134 T C 0.438 175.175 174.700 0.061 0.000 1.001 134 T CA -0.358 61.731 62.100 -0.017 0.000 1.041 134 T CB 1.310 70.132 68.868 -0.077 0.000 1.028 134 T HN 1.326 nan 8.240 nan 0.000 0.511 135 I N -1.999 118.625 120.570 0.089 0.000 3.042 135 I HA 0.522 4.692 4.170 -0.000 0.000 0.310 135 I C -2.447 173.780 176.117 0.184 0.000 1.117 135 I CA -3.406 57.967 61.300 0.122 0.000 1.003 135 I CB 1.819 39.880 38.000 0.102 0.000 1.228 135 I HN 0.287 nan 8.210 nan 0.000 0.443 136 P HA -0.148 nan 4.420 nan 0.000 0.216 136 P C 1.562 179.007 177.300 0.241 0.000 1.157 136 P CA 2.165 65.384 63.100 0.198 0.000 0.880 136 P CB -0.035 31.751 31.700 0.144 0.000 0.791 137 G N -0.791 108.139 108.800 0.218 0.000 2.535 137 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 137 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 137 G C 0.896 176.049 174.900 0.421 0.000 1.122 137 G CA 0.615 45.873 45.100 0.264 0.000 0.769 137 G HN 0.224 nan 8.290 nan 0.000 0.549 138 D N -0.351 120.261 120.400 0.353 0.000 2.347 138 D HA 0.027 4.667 4.640 -0.000 0.000 0.213 138 D C 1.084 177.639 176.300 0.424 0.000 0.985 138 D CA -0.076 54.112 54.000 0.314 0.000 0.879 138 D CB -0.189 40.659 40.800 0.080 0.000 0.919 138 D HN 0.103 nan 8.370 nan 0.000 0.526 139 C N 0.782 120.355 119.300 0.455 0.000 2.523 139 C HA 0.325 4.785 4.460 -0.000 0.000 0.406 139 C C 1.881 177.042 174.990 0.284 0.000 1.449 139 C CA 1.249 60.486 59.018 0.365 0.000 1.588 139 C CB -0.601 27.281 27.740 0.236 0.000 2.514 139 C HN 0.713 nan 8.230 nan 0.000 0.606 140 G N 2.239 111.174 108.800 0.225 0.000 2.253 140 G HA2 0.019 3.979 3.960 -0.000 0.000 0.209 140 G HA3 0.019 3.979 3.960 -0.000 0.000 0.209 140 G C 0.260 175.249 174.900 0.149 0.000 0.997 140 G CA 0.125 45.311 45.100 0.143 0.000 0.640 140 G HN 1.409 nan 8.290 nan 0.000 0.496 141 A N 2.283 125.217 122.820 0.191 0.000 2.540 141 A HA 0.562 4.882 4.320 -0.000 0.000 0.239 141 A C -1.472 176.142 177.584 0.051 0.000 1.061 141 A CA 0.029 52.096 52.037 0.049 0.000 0.758 141 A CB 0.042 19.005 19.000 -0.062 0.000 0.991 141 A HN 0.293 nan 8.150 nan 0.000 0.502 142 P HA 0.193 nan 4.420 nan 0.000 0.280 142 P C -1.255 175.997 177.300 -0.080 0.000 1.244 142 P CA 0.047 62.993 63.100 -0.256 0.000 0.784 142 P CB 0.404 31.580 31.700 -0.874 0.000 0.913 143 Y N 2.217 122.386 120.300 -0.218 0.000 2.365 143 Y HA 0.299 4.849 4.550 0.000 0.000 0.340 143 Y C 1.060 176.877 175.900 -0.138 0.000 1.016 143 Y CA -0.592 57.428 58.100 -0.133 0.000 1.196 143 Y CB 0.502 38.939 38.460 -0.038 0.000 1.167 143 Y HN 0.175 nan 8.280 nan 0.000 0.509 144 V N 1.201 121.108 119.914 -0.012 0.000 3.074 144 V HA 0.924 5.044 4.120 -0.000 0.000 0.314 144 V C -1.138 175.097 176.094 0.234 0.000 1.117 144 V CA -0.920 61.399 62.300 0.031 0.000 1.014 144 V CB 2.392 34.174 31.823 -0.069 0.000 1.057 144 V HN 0.877 nan 8.190 nan 0.000 0.438 145 H N -0.761 118.433 119.070 0.207 0.000 3.064 145 H HA 0.673 5.229 4.556 -0.000 0.000 0.352 145 H C -1.127 174.132 175.328 -0.115 0.000 1.260 145 H CA -0.889 55.215 56.048 0.093 0.000 1.160 145 H CB 1.741 31.509 29.762 0.010 0.000 1.879 145 H HN 0.851 nan 8.280 nan 0.000 0.544 146 K N 1.740 121.880 120.400 -0.434 0.000 2.201 146 K HA 0.339 4.659 4.320 -0.000 0.000 0.278 146 K C -0.597 175.805 176.600 -0.331 0.000 1.027 146 K CA -0.897 54.907 56.287 -0.806 0.000 0.909 146 K CB 0.815 32.524 32.500 -1.319 0.000 1.062 146 K HN 0.749 nan 8.250 nan 0.000 0.465 147 R N 3.799 124.126 120.500 -0.288 0.000 2.358 147 R HA 0.276 4.616 4.340 -0.000 0.000 0.309 147 R C 0.022 176.235 176.300 -0.144 0.000 1.026 147 R CA 0.424 56.446 56.100 -0.130 0.000 0.909 147 R CB 0.606 30.870 30.300 -0.060 0.000 1.153 147 R HN 0.959 nan 8.270 nan 0.000 0.515 148 G N 3.625 112.346 108.800 -0.132 0.000 2.523 148 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.271 148 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.271 148 G C 0.140 174.955 174.900 -0.142 0.000 1.146 148 G CA 0.321 45.358 45.100 -0.105 0.000 0.961 148 G HN 0.592 nan 8.290 nan 0.000 0.549 149 N N 2.257 120.895 118.700 -0.103 0.000 2.214 149 N HA 0.311 5.051 4.740 -0.000 0.000 0.214 149 N C -0.701 174.762 175.510 -0.079 0.000 1.132 149 N CA 0.378 53.375 53.050 -0.088 0.000 0.856 149 N CB 0.452 38.923 38.487 -0.026 0.000 1.020 149 N HN 0.457 nan 8.380 nan 0.000 0.509 150 D N -1.226 119.095 120.400 -0.131 0.000 2.490 150 D HA 0.274 4.914 4.640 -0.000 0.000 0.232 150 D C -0.529 175.659 176.300 -0.186 0.000 1.053 150 D CA -0.414 53.556 54.000 -0.050 0.000 0.914 150 D CB 1.223 42.029 40.800 0.009 0.000 1.431 150 D HN -0.054 nan 8.370 nan 0.000 0.483 151 W N 0.336 121.610 121.300 -0.044 0.000 2.516 151 W HA 0.543 5.204 4.660 0.000 0.000 0.343 151 W C -0.284 176.158 176.519 -0.129 0.000 1.094 151 W CA -0.569 56.719 57.345 -0.094 0.000 1.250 151 W CB 1.147 30.563 29.460 -0.072 0.000 1.308 151 W HN -0.098 nan 8.180 nan 0.000 0.588 152 V N 3.100 122.982 119.914 -0.052 0.000 2.588 152 V HA 0.422 4.542 4.120 -0.000 0.000 0.304 152 V C -0.794 175.203 176.094 -0.162 0.000 1.042 152 V CA -1.242 60.965 62.300 -0.156 0.000 0.877 152 V CB 1.569 33.178 31.823 -0.358 0.000 0.996 152 V HN 0.330 nan 8.190 nan 0.000 0.425 153 V N 5.394 125.274 119.914 -0.056 0.000 2.472 153 V HA 0.437 4.557 4.120 -0.000 0.000 0.290 153 V C 0.706 176.789 176.094 -0.019 0.000 1.037 153 V CA 0.234 62.471 62.300 -0.106 0.000 0.908 153 V CB 1.368 33.046 31.823 -0.241 0.000 0.985 153 V HN 1.232 nan 8.190 nan 0.000 0.454 154 C N 3.358 122.671 119.300 0.021 0.000 3.657 154 C HA 0.860 5.320 4.460 -0.000 0.000 0.291 154 C C 0.686 175.683 174.990 0.012 0.000 1.572 154 C CA -0.010 59.036 59.018 0.047 0.000 1.818 154 C CB -1.072 26.741 27.740 0.122 0.000 2.903 154 C HN 1.311 nan 8.230 nan 0.000 0.632 155 G N 0.367 109.181 108.800 0.023 0.000 2.441 155 G HA2 0.593 4.553 3.960 -0.000 0.000 0.294 155 G HA3 0.593 4.553 3.960 -0.000 0.000 0.294 155 G C -1.589 173.292 174.900 -0.031 0.000 1.393 155 G CA 0.260 45.353 45.100 -0.011 0.000 0.796 155 G HN 1.242 nan 8.290 nan 0.000 0.494 156 V N -2.327 117.542 119.914 -0.075 0.000 2.686 156 V HA 0.739 4.859 4.120 -0.000 0.000 0.306 156 V C -0.171 175.898 176.094 -0.042 0.000 1.065 156 V CA -1.172 61.101 62.300 -0.045 0.000 0.894 156 V CB 1.238 32.981 31.823 -0.133 0.000 1.004 156 V HN 1.116 nan 8.190 nan 0.000 0.424 157 H N 3.859 122.968 119.070 0.065 0.000 3.157 157 H HA 0.480 5.037 4.556 0.000 0.000 0.299 157 H C 0.787 176.167 175.328 0.086 0.000 0.961 157 H CA 1.091 57.224 56.048 0.142 0.000 1.428 157 H CB 1.494 31.420 29.762 0.272 0.000 1.459 157 H HN 1.066 nan 8.280 nan 0.000 0.566 158 A N 3.476 126.076 122.820 -0.367 0.000 2.340 158 A HA 0.665 4.985 4.320 -0.000 0.000 0.213 158 A C 0.233 177.661 177.584 -0.260 0.000 1.299 158 A CA 0.540 52.465 52.037 -0.186 0.000 0.994 158 A CB 0.317 19.265 19.000 -0.088 0.000 1.132 158 A HN 0.878 nan 8.150 nan 0.000 0.519 159 A N -1.494 121.037 122.820 -0.482 0.000 2.567 159 A HA 0.788 5.108 4.320 -0.000 0.000 0.291 159 A C -0.955 176.561 177.584 -0.113 0.000 1.048 159 A CA 0.096 51.988 52.037 -0.241 0.000 0.661 159 A CB 0.174 19.101 19.000 -0.122 0.000 1.288 159 A HN 1.823 nan 8.150 nan 0.000 0.424 160 A N 0.077 122.913 122.820 0.027 0.000 2.574 160 A HA 0.871 5.191 4.320 -0.000 0.000 0.297 160 A C -0.042 177.581 177.584 0.066 0.000 1.062 160 A CA 0.179 52.284 52.037 0.114 0.000 0.686 160 A CB 0.706 19.834 19.000 0.214 0.000 1.285 160 A HN 2.255 nan 8.150 nan 0.000 0.403 161 T N -0.242 114.348 114.554 0.060 0.000 2.813 161 T HA 0.266 4.616 4.350 -0.000 0.000 0.297 161 T C 1.040 175.765 174.700 0.041 0.000 1.036 161 T CA -0.264 61.859 62.100 0.039 0.000 1.044 161 T CB 0.849 69.737 68.868 0.033 0.000 0.993 161 T HN 0.564 nan 8.240 nan 0.000 0.535 162 K N 0.649 121.067 120.400 0.030 0.000 2.026 162 K HA -0.037 4.283 4.320 -0.000 0.000 0.208 162 K C 1.316 177.934 176.600 0.029 0.000 1.048 162 K CA 1.401 57.705 56.287 0.029 0.000 0.929 162 K CB -0.525 31.988 32.500 0.021 0.000 0.713 162 K HN 0.901 nan 8.250 nan 0.000 0.439 163 S N -2.627 113.089 115.700 0.026 0.000 2.811 163 S HA 0.716 5.186 4.470 -0.000 0.000 0.311 163 S C 0.446 175.061 174.600 0.024 0.000 1.152 163 S CA -0.074 58.140 58.200 0.023 0.000 0.864 163 S CB 1.852 65.063 63.200 0.018 0.000 1.226 163 S HN 0.520 nan 8.310 nan 0.000 0.541 164 G N 1.365 110.177 108.800 0.021 0.000 2.527 164 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.227 164 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.227 164 G C -0.539 174.376 174.900 0.024 0.000 1.291 164 G CA 0.167 45.279 45.100 0.020 0.000 0.904 164 G HN 1.905 nan 8.290 nan 0.000 0.577 165 N N -0.947 117.768 118.700 0.026 0.000 2.598 165 N HA 0.398 5.138 4.740 -0.000 0.000 0.295 165 N C -0.347 175.187 175.510 0.041 0.000 1.729 165 N CA 0.387 53.455 53.050 0.030 0.000 0.877 165 N CB 0.719 39.218 38.487 0.020 0.000 1.405 165 N HN 0.623 nan 8.380 nan 0.000 0.491 166 T N 0.545 115.128 114.554 0.049 0.000 2.794 166 T HA 0.638 4.988 4.350 -0.000 0.000 0.280 166 T C 0.161 174.917 174.700 0.094 0.000 0.987 166 T CA -0.566 61.569 62.100 0.060 0.000 0.993 166 T CB 1.577 70.470 68.868 0.042 0.000 0.939 166 T HN 0.233 nan 8.240 nan 0.000 0.449 167 V N 0.772 120.763 119.914 0.128 0.000 3.141 167 V HA 0.978 5.098 4.120 -0.000 0.000 0.312 167 V C -0.998 175.189 176.094 0.156 0.000 1.157 167 V CA -0.918 61.508 62.300 0.210 0.000 1.041 167 V CB 2.079 34.112 31.823 0.349 0.000 1.071 167 V HN 0.586 nan 8.190 nan 0.000 0.441 168 V N 1.052 121.028 119.914 0.104 0.000 2.760 168 V HA 0.603 4.723 4.120 -0.000 0.000 0.309 168 V C -0.227 175.745 176.094 -0.203 0.000 1.077 168 V CA -0.149 62.123 62.300 -0.047 0.000 0.910 168 V CB 1.780 33.554 31.823 -0.080 0.000 1.008 168 V HN 1.437 nan 8.190 nan 0.000 0.424 169 C N 2.739 121.789 119.300 -0.416 0.000 2.379 169 C HA 0.948 5.408 4.460 -0.000 0.000 0.323 169 C C 0.587 175.380 174.990 -0.329 0.000 1.262 169 C CA -0.883 57.752 59.018 -0.638 0.000 1.581 169 C CB 0.291 27.129 27.740 -1.503 0.000 2.221 169 C HN 1.194 nan 8.230 nan 0.000 0.497 170 A N 3.419 126.135 122.820 -0.174 0.000 2.407 170 A HA 0.637 4.957 4.320 -0.000 0.000 0.248 170 A C 0.375 177.972 177.584 0.022 0.000 1.082 170 A CA 0.232 52.244 52.037 -0.041 0.000 0.785 170 A CB 0.060 19.110 19.000 0.084 0.000 1.020 170 A HN 2.199 nan 8.150 nan 0.000 0.489 171 V N 0.489 120.325 119.914 -0.131 0.000 3.001 171 V HA 0.675 4.795 4.120 -0.000 0.000 0.314 171 V C -0.120 175.579 176.094 -0.657 0.000 1.099 171 V CA -1.010 61.085 62.300 -0.342 0.000 0.989 171 V CB 1.324 32.920 31.823 -0.378 0.000 1.040 171 V HN 1.105 nan 8.190 nan 0.000 0.434 172 Q N 2.464 121.545 119.800 -1.198 0.000 2.421 172 Q HA 0.592 4.932 4.340 -0.000 0.000 0.255 172 Q C 0.331 176.153 176.000 -0.297 0.000 1.013 172 Q CA -0.014 55.128 55.803 -1.102 0.000 0.895 172 Q CB 0.847 29.006 28.738 -0.965 0.000 1.271 172 Q HN 1.397 nan 8.270 nan 0.000 0.460 173 A N 1.246 123.976 122.820 -0.150 0.000 2.507 173 A HA 0.523 4.843 4.320 -0.000 0.000 0.235 173 A C 0.527 178.065 177.584 -0.076 0.000 1.070 173 A CA 0.638 52.627 52.037 -0.081 0.000 0.768 173 A CB -0.240 18.704 19.000 -0.092 0.000 1.011 173 A HN 1.102 nan 8.150 nan 0.000 0.502 174 G N 1.052 109.806 108.800 -0.077 0.000 2.270 174 G HA2 0.432 4.392 3.960 -0.000 0.000 0.295 174 G HA3 0.432 4.392 3.960 -0.000 0.000 0.295 174 G C -1.231 173.643 174.900 -0.043 0.000 1.732 174 G CA -0.863 44.207 45.100 -0.050 0.000 0.909 174 G HN 0.778 nan 8.290 nan 0.000 0.730 175 E N 0.180 120.352 120.200 -0.048 0.000 2.197 175 E HA 0.645 4.995 4.350 -0.000 0.000 0.281 175 E C 0.438 177.026 176.600 -0.019 0.000 0.995 175 E CA -0.487 55.890 56.400 -0.039 0.000 0.808 175 E CB 2.265 31.937 29.700 -0.046 0.000 1.093 175 E HN 0.801 nan 8.360 nan 0.000 0.394 176 G N 1.443 110.238 108.800 -0.009 0.000 2.690 176 G HA2 0.154 4.114 3.960 -0.000 0.000 0.291 176 G HA3 0.154 4.114 3.960 -0.000 0.000 0.291 176 G C -0.123 174.773 174.900 -0.005 0.000 1.403 176 G CA -0.554 44.542 45.100 -0.007 0.000 0.864 176 G HN 0.499 nan 8.290 nan 0.000 0.480 177 E N -0.519 119.677 120.200 -0.007 0.000 2.435 177 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 177 E C 2.151 178.747 176.600 -0.006 0.000 1.029 177 E CA 1.231 57.627 56.400 -0.007 0.000 0.865 177 E CB 0.272 29.967 29.700 -0.008 0.000 0.833 177 E HN 0.556 nan 8.360 nan 0.000 0.510 178 T N -1.888 112.662 114.554 -0.007 0.000 3.100 178 T HA 0.303 4.653 4.350 -0.000 0.000 0.253 178 T C 0.660 175.355 174.700 -0.007 0.000 1.118 178 T CA -0.048 62.046 62.100 -0.009 0.000 1.058 178 T CB 0.360 69.220 68.868 -0.013 0.000 0.953 178 T HN 0.037 nan 8.240 nan 0.000 0.515 179 A N 1.240 124.061 122.820 0.001 0.000 2.306 179 A HA 0.724 5.044 4.320 -0.000 0.000 0.330 179 A C -0.150 177.441 177.584 0.013 0.000 1.146 179 A CA -0.927 51.117 52.037 0.011 0.000 0.827 179 A CB 0.638 19.661 19.000 0.038 0.000 1.178 179 A HN 0.482 nan 8.150 nan 0.000 0.490 180 L N 2.923 124.155 121.223 0.015 0.000 2.485 180 L HA 0.159 4.499 4.340 -0.000 0.000 0.279 180 L C 0.342 177.223 176.870 0.019 0.000 1.124 180 L CA -0.141 54.707 54.840 0.012 0.000 0.888 180 L CB -0.076 41.988 42.059 0.009 0.000 1.217 180 L HN 0.679 nan 8.230 nan 0.000 0.464 181 E N 0.000 120.204 120.200 0.007 0.000 2.725 181 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 181 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 181 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 181 E HN 0.000 nan 8.360 nan 0.000 0.440