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 1ql6_1_A DATA FIRST_RESID 11 DATA SEQUENCE STHGFYENYE PKEILGRGVS SVVRRCIHKP TCKEYAVKII DVTGGGSFSA DATA SEQUENCE EEVQELREAT LKEVDILRKV SGHPNIIQLK DTYETNTFFF LVFDLMKKGE DATA SEQUENCE LFDYLTEKVT LSEKETRKIM RALLEVICAL HKLNIVHRDL KPENILLDDD DATA SEQUENCE MNIKLTDFGF SCQLDPGEKL RSVCGTPSYL APEIIECSMN DNHPGYGKEV DATA SEQUENCE DMWSTGVIMY TLLAGSPPFW HRKQMLMLRM IMSGNYQFGS PEWDDYSDTV DATA SEQUENCE KDLVSRFLVV QPQKRYTAEE ALAHPFFQQY V 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.578 174.600 -0.036 0.000 1.055 11 S CA 0.000 58.290 58.200 0.151 0.000 1.107 11 S CB 0.000 63.298 63.200 0.163 0.000 0.593 12 T N 2.312 116.829 114.554 -0.061 0.000 2.770 12 T HA -0.003 4.348 4.350 0.002 0.000 0.263 12 T C 1.536 176.211 174.700 -0.042 0.000 1.039 12 T CA 1.784 63.809 62.100 -0.125 0.000 1.142 12 T CB -0.501 68.359 68.868 -0.013 0.000 0.868 12 T HN 0.488 nan 8.240 nan 0.000 0.435 13 H N 0.762 119.879 119.070 0.079 0.000 2.267 13 H HA -0.047 4.510 4.556 0.002 0.000 0.297 13 H C 2.696 178.018 175.328 -0.009 0.000 1.080 13 H CA 1.562 57.647 56.048 0.062 0.000 1.278 13 H CB -1.057 28.732 29.762 0.045 0.000 1.365 13 H HN 0.449 nan 8.280 nan 0.000 0.489 14 G N 0.677 109.546 108.800 0.116 0.000 2.574 14 G HA2 -0.331 3.630 3.960 0.002 0.000 0.220 14 G HA3 -0.331 3.630 3.960 0.002 0.000 0.220 14 G C 1.752 176.446 174.900 -0.345 0.000 1.173 14 G CA 1.142 46.266 45.100 0.040 0.000 0.772 14 G HN 0.363 nan 8.290 nan 0.000 0.585 15 F N 0.461 119.890 119.950 -0.868 0.000 2.075 15 F HA -0.005 4.522 4.527 0.001 0.000 0.297 15 F C 2.588 178.007 175.800 -0.635 0.000 1.113 15 F CA 1.454 58.711 58.000 -1.238 0.000 1.218 15 F CB -0.271 37.624 39.000 -1.842 0.000 0.984 15 F HN 0.208 nan 8.300 nan 0.000 0.472 16 Y N 0.230 120.394 120.300 -0.227 0.000 2.497 16 Y HA -0.125 4.426 4.550 0.002 0.000 0.292 16 Y C 2.422 178.246 175.900 -0.127 0.000 1.137 16 Y CA 1.202 59.226 58.100 -0.126 0.000 1.285 16 Y CB -0.860 37.591 38.460 -0.015 0.000 0.991 16 Y HN 0.284 nan 8.280 nan 0.000 0.556 17 E N 0.532 120.722 120.200 -0.017 0.000 2.107 17 E HA -0.171 4.181 4.350 0.002 0.000 0.191 17 E C 1.118 177.643 176.600 -0.125 0.000 0.982 17 E CA 1.303 57.686 56.400 -0.027 0.000 0.809 17 E CB 0.026 29.728 29.700 0.004 0.000 0.756 17 E HN 0.437 nan 8.360 nan 0.000 0.459 18 N N -0.929 117.634 118.700 -0.228 0.000 2.325 18 N HA 0.035 4.776 4.740 0.002 0.000 0.182 18 N C -0.709 174.485 175.510 -0.526 0.000 1.088 18 N CA 0.404 53.248 53.050 -0.344 0.000 0.879 18 N CB 0.558 38.879 38.487 -0.277 0.000 0.983 18 N HN 0.122 nan 8.380 nan 0.000 0.471 19 Y N 0.447 120.471 120.300 -0.461 0.000 2.457 19 Y HA 0.298 4.849 4.550 0.000 0.000 0.343 19 Y C -0.100 175.673 175.900 -0.211 0.000 0.994 19 Y CA -1.106 56.766 58.100 -0.380 0.000 1.031 19 Y CB 1.754 39.768 38.460 -0.744 0.000 1.246 19 Y HN -0.194 nan 8.280 nan 0.000 0.449 20 E N 5.895 126.148 120.200 0.088 0.000 2.089 20 E HA 0.273 4.625 4.350 0.002 0.000 0.284 20 E C -2.554 174.148 176.600 0.171 0.000 1.023 20 E CA -2.289 54.183 56.400 0.121 0.000 0.819 20 E CB 0.862 30.610 29.700 0.080 0.000 1.076 20 E HN 0.235 nan 8.360 nan 0.000 0.396 21 P HA 0.056 nan 4.420 nan 0.000 0.271 21 P C -0.668 176.733 177.300 0.169 0.000 1.216 21 P CA -0.226 63.018 63.100 0.239 0.000 0.776 21 P CB 1.360 33.261 31.700 0.335 0.000 0.881 22 K N 1.272 121.760 120.400 0.147 0.000 2.750 22 K HA 0.250 4.571 4.320 0.002 0.000 0.272 22 K C 0.665 177.319 176.600 0.090 0.000 0.975 22 K CA -0.207 56.144 56.287 0.107 0.000 1.410 22 K CB -0.488 32.069 32.500 0.096 0.000 3.286 22 K HN 0.543 nan 8.250 nan 0.000 1.039 23 E N 1.760 122.005 120.200 0.075 0.000 2.318 23 E HA 0.200 4.552 4.350 0.002 0.000 0.265 23 E C -0.021 176.615 176.600 0.060 0.000 1.069 23 E CA -0.323 56.114 56.400 0.061 0.000 0.893 23 E CB 0.658 30.388 29.700 0.050 0.000 1.076 23 E HN 0.322 nan 8.360 nan 0.000 0.414 24 I N 1.940 122.540 120.570 0.049 0.000 2.648 24 I HA -0.096 4.075 4.170 0.002 0.000 0.284 24 I C 1.093 177.235 176.117 0.041 0.000 1.153 24 I CA 0.083 61.408 61.300 0.043 0.000 1.426 24 I CB 0.395 38.416 38.000 0.035 0.000 1.381 24 I HN 0.451 nan 8.210 nan 0.000 0.571 25 L N 5.432 126.679 121.223 0.039 0.000 2.642 25 L HA 0.460 4.801 4.340 0.002 0.000 0.233 25 L C 0.805 177.690 176.870 0.025 0.000 1.077 25 L CA -0.060 54.801 54.840 0.035 0.000 0.879 25 L CB 0.238 42.320 42.059 0.038 0.000 1.151 25 L HN 0.809 nan 8.230 nan 0.000 0.495 26 G N -0.010 108.801 108.800 0.019 0.000 2.325 26 G HA2 0.448 4.409 3.960 0.002 0.000 0.297 26 G HA3 0.448 4.409 3.960 0.002 0.000 0.297 26 G C -1.744 173.159 174.900 0.003 0.000 1.448 26 G CA -0.703 44.401 45.100 0.007 0.000 0.838 26 G HN -0.117 nan 8.290 nan 0.000 0.579 27 R N -1.288 119.209 120.500 -0.004 0.000 2.764 27 R HA 0.769 5.110 4.340 0.002 0.000 0.270 27 R C -0.247 176.046 176.300 -0.011 0.000 1.014 27 R CA -0.305 55.794 56.100 -0.001 0.000 0.904 27 R CB 2.409 32.714 30.300 0.009 0.000 1.236 27 R HN 1.132 nan 8.270 nan 0.000 0.466 28 G N -0.751 108.049 108.800 -0.000 0.000 2.866 28 G HA2 0.368 4.329 3.960 0.002 0.000 0.289 28 G HA3 0.368 4.329 3.960 0.002 0.000 0.289 28 G C 0.673 175.591 174.900 0.031 0.000 1.396 28 G CA -0.157 44.942 45.100 -0.002 0.000 0.848 28 G HN 0.441 nan 8.290 nan 0.000 0.515 29 V N -1.705 118.239 119.914 0.050 0.000 2.324 29 V HA -0.067 4.054 4.120 0.002 0.000 0.250 29 V C 1.718 177.880 176.094 0.114 0.000 1.060 29 V CA 2.772 65.126 62.300 0.089 0.000 1.042 29 V CB -0.645 31.246 31.823 0.112 0.000 0.650 29 V HN 1.127 nan 8.190 nan 0.000 0.450 30 S N -0.341 115.430 115.700 0.117 0.000 2.855 30 S HA 0.532 5.003 4.470 0.002 0.000 0.249 30 S C 0.328 174.979 174.600 0.085 0.000 1.033 30 S CA 0.141 58.417 58.200 0.127 0.000 1.038 30 S CB -0.106 63.232 63.200 0.230 0.000 0.960 30 S HN 1.300 nan 8.310 nan 0.000 0.548 31 S N -0.017 115.717 115.700 0.056 0.000 2.618 31 S HA 0.857 5.328 4.470 0.002 0.000 0.277 31 S C -1.183 173.427 174.600 0.018 0.000 1.138 31 S CA -0.724 57.497 58.200 0.034 0.000 0.844 31 S CB 1.876 65.089 63.200 0.020 0.000 1.127 31 S HN 0.254 nan 8.310 nan 0.000 0.474 32 V N 1.486 121.400 119.914 0.000 0.000 2.686 32 V HA 0.615 4.736 4.120 0.002 0.000 0.306 32 V C -0.991 175.097 176.094 -0.010 0.000 1.065 32 V CA -0.589 61.708 62.300 -0.005 0.000 0.894 32 V CB 1.978 33.795 31.823 -0.010 0.000 1.004 32 V HN 0.889 nan 8.190 nan 0.000 0.424 33 V N 5.812 125.731 119.914 0.009 0.000 2.459 33 V HA 0.632 4.753 4.120 0.002 0.000 0.295 33 V C -0.031 176.090 176.094 0.044 0.000 1.029 33 V CA -0.632 61.686 62.300 0.029 0.000 0.874 33 V CB 1.892 33.732 31.823 0.028 0.000 0.985 33 V HN 0.838 nan 8.190 nan 0.000 0.438 34 R N 2.277 122.818 120.500 0.068 0.000 2.854 34 R HA 0.603 4.944 4.340 0.002 0.000 0.271 34 R C -0.504 175.867 176.300 0.118 0.000 0.994 34 R CA -1.033 55.119 56.100 0.087 0.000 0.945 34 R CB 2.569 32.930 30.300 0.102 0.000 1.194 34 R HN 0.646 nan 8.270 nan 0.000 0.476 35 R N 0.841 121.408 120.500 0.111 0.000 2.490 35 R HA 0.379 4.721 4.340 0.002 0.000 0.278 35 R C -0.864 175.532 176.300 0.159 0.000 1.069 35 R CA -0.159 56.016 56.100 0.124 0.000 1.080 35 R CB 0.508 30.863 30.300 0.091 0.000 1.030 35 R HN 0.788 nan 8.270 nan 0.000 0.491 36 C N 3.253 122.673 119.300 0.201 0.000 3.086 36 C HA 0.617 5.078 4.460 0.002 0.000 0.311 36 C C -0.944 174.217 174.990 0.285 0.000 1.260 36 C CA -1.267 57.896 59.018 0.242 0.000 1.426 36 C CB 1.036 28.945 27.740 0.282 0.000 1.826 36 C HN 0.599 nan 8.230 nan 0.000 0.474 37 I N 2.252 122.977 120.570 0.259 0.000 2.354 37 I HA 0.311 4.482 4.170 0.002 0.000 0.292 37 I C 0.545 176.824 176.117 0.271 0.000 0.989 37 I CA 0.148 61.590 61.300 0.238 0.000 1.188 37 I CB 0.932 39.003 38.000 0.118 0.000 1.342 37 I HN 0.917 nan 8.210 nan 0.000 0.457 38 H N 6.611 125.783 119.070 0.171 0.000 3.017 38 H HA 0.094 4.651 4.556 0.001 0.000 0.276 38 H C 0.756 175.985 175.328 -0.165 0.000 1.062 38 H CA -0.019 55.923 56.048 -0.176 0.000 1.486 38 H CB 0.924 30.667 29.762 -0.032 0.000 1.507 38 H HN 0.550 nan 8.280 nan 0.000 0.508 39 K N 4.618 124.797 120.400 -0.368 0.000 2.044 39 K HA -0.149 4.172 4.320 0.002 0.000 0.210 39 K C -0.840 175.543 176.600 -0.363 0.000 1.049 39 K CA 1.671 57.780 56.287 -0.297 0.000 0.927 39 K CB -0.841 31.523 32.500 -0.228 0.000 0.713 39 K HN 0.534 nan 8.250 nan 0.000 0.443 40 P HA -0.145 nan 4.420 nan 0.000 0.215 40 P C 1.457 178.591 177.300 -0.276 0.000 1.157 40 P CA 1.712 64.556 63.100 -0.426 0.000 0.863 40 P CB -0.107 31.295 31.700 -0.497 0.000 0.787 41 T N -5.636 108.743 114.554 -0.291 0.000 3.051 41 T HA 0.035 4.386 4.350 0.002 0.000 0.255 41 T C 1.204 175.908 174.700 0.007 0.000 1.085 41 T CA 0.670 62.763 62.100 -0.012 0.000 1.109 41 T CB -1.306 67.685 68.868 0.205 0.000 0.921 41 T HN 0.068 nan 8.240 nan 0.000 0.488 42 C N 0.787 120.079 119.300 -0.012 0.000 4.593 42 C HA -0.125 4.337 4.460 0.002 0.000 0.263 42 C C 0.570 175.589 174.990 0.048 0.000 1.378 42 C CA 0.147 59.173 59.018 0.014 0.000 1.666 42 C CB -2.502 25.236 27.740 -0.004 0.000 1.603 42 C HN 0.650 nan 8.230 nan 0.000 0.704 43 K N 1.432 121.896 120.400 0.107 0.000 2.154 43 K HA 0.441 4.762 4.320 0.002 0.000 0.264 43 K C 0.405 176.961 176.600 -0.073 0.000 1.008 43 K CA 0.096 56.392 56.287 0.015 0.000 0.937 43 K CB 0.558 33.086 32.500 0.046 0.000 1.002 43 K HN 0.646 nan 8.250 nan 0.000 0.469 44 E N 1.791 121.810 120.200 -0.302 0.000 2.195 44 E HA 0.337 4.689 4.350 0.002 0.000 0.271 44 E C -1.052 175.211 176.600 -0.561 0.000 0.923 44 E CA -0.733 55.529 56.400 -0.229 0.000 0.790 44 E CB 1.182 30.837 29.700 -0.075 0.000 1.155 44 E HN 0.353 nan 8.360 nan 0.000 0.402 45 Y N 0.155 120.552 120.300 0.162 0.000 2.705 45 Y HA 0.658 5.213 4.550 0.008 0.000 0.332 45 Y C -0.556 175.436 175.900 0.152 0.000 1.157 45 Y CA -1.129 57.069 58.100 0.163 0.000 1.091 45 Y CB 2.096 40.669 38.460 0.189 0.000 1.301 45 Y HN 0.754 nan 8.280 nan 0.000 0.488 46 A N 0.669 123.710 122.820 0.369 0.000 2.356 46 A HA 0.692 5.013 4.320 0.002 0.000 0.310 46 A C -1.808 175.960 177.584 0.306 0.000 1.075 46 A CA -0.743 51.455 52.037 0.269 0.000 0.746 46 A CB 1.359 20.480 19.000 0.202 0.000 1.221 46 A HN 0.561 nan 8.150 nan 0.000 0.443 47 V N 3.070 123.118 119.914 0.224 0.000 2.417 47 V HA 0.588 4.709 4.120 0.002 0.000 0.291 47 V C -0.178 175.982 176.094 0.111 0.000 1.024 47 V CA -0.671 61.720 62.300 0.152 0.000 0.861 47 V CB 1.460 33.340 31.823 0.095 0.000 0.985 47 V HN 0.894 nan 8.190 nan 0.000 0.436 48 K N 7.423 127.915 120.400 0.155 0.000 2.263 48 K HA 0.519 4.840 4.320 0.002 0.000 0.272 48 K C -1.036 175.530 176.600 -0.057 0.000 1.033 48 K CA -0.562 55.785 56.287 0.099 0.000 0.884 48 K CB 1.001 33.636 32.500 0.226 0.000 1.107 48 K HN 0.753 nan 8.250 nan 0.000 0.460 49 I N 6.633 127.114 120.570 -0.149 0.000 2.297 49 I HA 0.227 4.398 4.170 0.002 0.000 0.291 49 I C -0.296 175.757 176.117 -0.108 0.000 1.033 49 I CA -0.624 60.480 61.300 -0.327 0.000 1.253 49 I CB 0.814 38.542 38.000 -0.453 0.000 1.396 49 I HN 0.498 nan 8.210 nan 0.000 0.476 50 I N 5.534 126.091 120.570 -0.022 0.000 2.339 50 I HA 0.179 4.350 4.170 0.002 0.000 0.290 50 I C -0.156 176.078 176.117 0.194 0.000 0.994 50 I CA -0.451 60.911 61.300 0.103 0.000 1.191 50 I CB 1.326 39.382 38.000 0.093 0.000 1.343 50 I HN 0.444 nan 8.210 nan 0.000 0.458 51 D N 5.812 126.296 120.400 0.141 0.000 2.393 51 D HA 0.111 4.753 4.640 0.002 0.000 0.232 51 D C 1.032 177.301 176.300 -0.052 0.000 1.192 51 D CA -0.283 53.660 54.000 -0.094 0.000 0.882 51 D CB 1.416 42.189 40.800 -0.044 0.000 1.038 51 D HN 0.386 nan 8.370 nan 0.000 0.499 52 V N 1.758 121.645 119.914 -0.045 0.000 3.041 52 V HA -0.053 4.068 4.120 0.002 0.000 0.260 52 V C 1.503 177.642 176.094 0.074 0.000 1.105 52 V CA 1.393 63.745 62.300 0.087 0.000 1.125 52 V CB -0.451 31.464 31.823 0.154 0.000 0.730 52 V HN 0.436 nan 8.190 nan 0.000 0.479 53 T N 0.586 115.088 114.554 -0.087 0.000 2.939 53 T HA 0.347 4.698 4.350 0.002 0.000 0.254 53 T C 1.425 175.966 174.700 -0.265 0.000 1.041 53 T CA 1.339 63.372 62.100 -0.112 0.000 1.142 53 T CB -0.260 68.483 68.868 -0.209 0.000 0.874 53 T HN 1.301 nan 8.240 nan 0.000 0.452 54 G N 0.771 109.325 108.800 -0.411 0.000 2.207 54 G HA2 0.166 4.128 3.960 0.002 0.000 0.216 54 G HA3 0.166 4.128 3.960 0.002 0.000 0.216 54 G C 0.787 175.270 174.900 -0.694 0.000 1.053 54 G CA 0.025 44.557 45.100 -0.946 0.000 0.764 54 G HN 1.163 nan 8.290 nan 0.000 0.495 55 G N -0.957 107.625 108.800 -0.364 0.000 2.249 55 G HA2 0.341 4.302 3.960 0.002 0.000 0.273 55 G HA3 0.341 4.302 3.960 0.002 0.000 0.273 55 G C 1.961 176.745 174.900 -0.194 0.000 1.036 55 G CA 1.081 46.052 45.100 -0.216 0.000 0.824 55 G HN 2.711 nan 8.290 nan 0.000 0.504 56 G N -1.864 106.811 108.800 -0.209 0.000 2.149 56 G HA2 0.118 4.080 3.960 0.002 0.000 0.235 56 G HA3 0.118 4.080 3.960 0.002 0.000 0.235 56 G C 0.646 175.472 174.900 -0.123 0.000 1.018 56 G CA 1.202 46.221 45.100 -0.134 0.000 0.728 56 G HN 2.282 nan 8.290 nan 0.000 0.508 57 S N -1.860 113.722 115.700 -0.198 0.000 3.101 57 S HA 0.535 5.006 4.470 0.002 0.000 0.252 57 S C 0.757 175.364 174.600 0.011 0.000 0.920 57 S CA -0.095 58.038 58.200 -0.111 0.000 1.158 57 S CB -0.003 63.119 63.200 -0.129 0.000 1.125 57 S HN 0.132 nan 8.310 nan 0.000 0.608 58 F N 2.415 122.356 119.950 -0.015 0.000 2.298 58 F HA 0.592 5.120 4.527 0.002 0.000 0.282 58 F C 1.199 176.993 175.800 -0.010 0.000 1.045 58 F CA 0.091 58.084 58.000 -0.012 0.000 1.280 58 F CB -0.328 38.664 39.000 -0.013 0.000 1.114 58 F HN 0.393 nan 8.300 nan 0.000 0.546 59 S N -1.822 113.992 115.700 0.191 0.000 3.034 59 S HA 0.238 4.710 4.470 0.002 0.000 0.235 59 S C 0.457 175.103 174.600 0.076 0.000 0.575 59 S CA -0.319 57.938 58.200 0.094 0.000 1.138 59 S CB -0.898 62.336 63.200 0.057 0.000 0.907 59 S HN 0.612 nan 8.310 nan 0.000 0.590 60 A N 4.099 126.949 122.820 0.050 0.000 1.893 60 A HA -0.266 4.055 4.320 0.002 0.000 0.222 60 A C 1.772 179.377 177.584 0.034 0.000 1.309 60 A CA 3.019 55.079 52.037 0.039 0.000 0.681 60 A CB -1.498 17.517 19.000 0.024 0.000 0.842 60 A HN 1.147 nan 8.150 nan 0.000 0.468 61 E N -0.364 119.848 120.200 0.020 0.000 2.068 61 E HA -0.249 4.102 4.350 0.002 0.000 0.207 61 E C 1.967 178.567 176.600 0.000 0.000 1.032 61 E CA 2.154 58.558 56.400 0.006 0.000 0.839 61 E CB -0.319 29.377 29.700 -0.006 0.000 0.758 61 E HN 0.768 nan 8.360 nan 0.000 0.457 62 E N -0.561 119.633 120.200 -0.010 0.000 2.118 62 E HA -0.192 4.159 4.350 0.002 0.000 0.195 62 E C 2.196 178.802 176.600 0.010 0.000 0.992 62 E CA 1.288 57.656 56.400 -0.054 0.000 0.804 62 E CB -0.115 29.494 29.700 -0.153 0.000 0.741 62 E HN 0.151 nan 8.360 nan 0.000 0.458 63 V N 1.217 121.180 119.914 0.081 0.000 2.324 63 V HA -0.290 3.831 4.120 0.002 0.000 0.250 63 V C 2.365 178.507 176.094 0.079 0.000 1.060 63 V CA 2.107 64.471 62.300 0.107 0.000 1.042 63 V CB -0.408 31.465 31.823 0.084 0.000 0.650 63 V HN 0.212 nan 8.190 nan 0.000 0.450 64 Q N -0.364 119.467 119.800 0.051 0.000 2.378 64 Q HA -0.098 4.243 4.340 0.002 0.000 0.205 64 Q C 1.963 177.981 176.000 0.032 0.000 0.954 64 Q CA 1.176 57.007 55.803 0.046 0.000 0.901 64 Q CB -0.044 28.712 28.738 0.030 0.000 0.981 64 Q HN 0.737 nan 8.270 nan 0.000 0.483 65 E N -0.983 119.223 120.200 0.010 0.000 2.230 65 E HA -0.077 4.274 4.350 0.002 0.000 0.192 65 E C 1.155 177.751 176.600 -0.007 0.000 0.987 65 E CA 0.317 56.709 56.400 -0.014 0.000 0.841 65 E CB 0.154 29.824 29.700 -0.049 0.000 0.783 65 E HN 0.189 nan 8.360 nan 0.000 0.481 66 L N 0.930 122.164 121.223 0.018 0.000 2.249 66 L HA 0.047 4.388 4.340 0.002 0.000 0.207 66 L C 2.110 179.017 176.870 0.062 0.000 1.090 66 L CA 1.291 56.155 54.840 0.039 0.000 0.802 66 L CB -0.328 41.786 42.059 0.091 0.000 0.947 66 L HN -0.028 nan 8.230 nan 0.000 0.453 67 R N -0.403 120.170 120.500 0.121 0.000 2.115 67 R HA -0.125 4.216 4.340 0.002 0.000 0.226 67 R C 1.626 177.991 176.300 0.108 0.000 1.100 67 R CA 0.949 57.184 56.100 0.226 0.000 0.980 67 R CB 0.246 30.703 30.300 0.262 0.000 0.875 67 R HN 0.221 nan 8.270 nan 0.000 0.445 68 E N -0.156 120.076 120.200 0.052 0.000 2.371 68 E HA 0.091 4.442 4.350 0.002 0.000 0.194 68 E C 1.372 177.959 176.600 -0.022 0.000 1.012 68 E CA 0.739 57.150 56.400 0.019 0.000 0.860 68 E CB 0.232 29.944 29.700 0.021 0.000 0.811 68 E HN 0.378 nan 8.360 nan 0.000 0.502 69 A N -0.541 122.257 122.820 -0.037 0.000 1.872 69 A HA -0.096 4.225 4.320 0.002 0.000 0.214 69 A C 2.268 179.794 177.584 -0.098 0.000 1.187 69 A CA 1.785 53.797 52.037 -0.042 0.000 0.614 69 A CB -0.681 18.308 19.000 -0.020 0.000 0.826 69 A HN 0.263 nan 8.150 nan 0.000 0.442 70 T N 0.460 114.881 114.554 -0.222 0.000 2.904 70 T HA 0.025 4.376 4.350 0.002 0.000 0.267 70 T C 1.763 176.217 174.700 -0.408 0.000 1.059 70 T CA 1.154 63.001 62.100 -0.422 0.000 1.137 70 T CB -0.294 68.105 68.868 -0.782 0.000 0.879 70 T HN 0.301 nan 8.240 nan 0.000 0.467 71 L N 0.793 121.847 121.223 -0.281 0.000 2.093 71 L HA -0.039 4.302 4.340 0.002 0.000 0.208 71 L C 2.640 179.468 176.870 -0.069 0.000 1.085 71 L CA 1.245 56.018 54.840 -0.112 0.000 0.755 71 L CB -0.399 41.666 42.059 0.011 0.000 0.904 71 L HN 0.189 nan 8.230 nan 0.000 0.435 72 K N 0.495 120.861 120.400 -0.058 0.000 2.026 72 K HA -0.256 4.065 4.320 0.002 0.000 0.208 72 K C 2.072 178.658 176.600 -0.023 0.000 1.048 72 K CA 1.682 57.954 56.287 -0.025 0.000 0.929 72 K CB -0.051 32.443 32.500 -0.010 0.000 0.713 72 K HN 0.247 nan 8.250 nan 0.000 0.439 73 E N 0.061 120.238 120.200 -0.039 0.000 2.058 73 E HA -0.190 4.162 4.350 0.002 0.000 0.194 73 E C 1.863 178.451 176.600 -0.021 0.000 0.997 73 E CA 1.539 57.934 56.400 -0.009 0.000 0.801 73 E CB 0.054 29.742 29.700 -0.021 0.000 0.746 73 E HN 0.179 nan 8.360 nan 0.000 0.450 74 V N 1.091 120.966 119.914 -0.065 0.000 2.343 74 V HA -0.244 3.878 4.120 0.002 0.000 0.247 74 V C 2.038 178.097 176.094 -0.060 0.000 1.051 74 V CA 2.247 64.506 62.300 -0.068 0.000 1.036 74 V CB -0.534 31.248 31.823 -0.068 0.000 0.654 74 V HN 0.377 nan 8.190 nan 0.000 0.451 75 D N -0.461 119.912 120.400 -0.045 0.000 2.117 75 D HA -0.144 4.498 4.640 0.002 0.000 0.198 75 D C 1.980 178.252 176.300 -0.046 0.000 0.982 75 D CA 0.978 54.956 54.000 -0.037 0.000 0.828 75 D CB -0.017 40.771 40.800 -0.020 0.000 0.967 75 D HN 0.226 nan 8.370 nan 0.000 0.464 76 I N 0.568 121.113 120.570 -0.042 0.000 2.179 76 I HA -0.205 3.967 4.170 0.002 0.000 0.242 76 I C 2.410 178.417 176.117 -0.185 0.000 1.088 76 I CA 0.917 62.180 61.300 -0.061 0.000 1.357 76 I CB -1.154 36.859 38.000 0.022 0.000 1.051 76 I HN 0.212 nan 8.210 nan 0.000 0.409 77 L N 0.027 121.125 121.223 -0.209 0.000 2.042 77 L HA -0.219 4.122 4.340 0.002 0.000 0.210 77 L C 2.738 179.508 176.870 -0.167 0.000 1.076 77 L CA 1.372 56.053 54.840 -0.264 0.000 0.749 77 L CB -0.546 41.442 42.059 -0.119 0.000 0.893 77 L HN 0.206 nan 8.230 nan 0.000 0.432 78 R N -0.068 120.368 120.500 -0.107 0.000 2.115 78 R HA -0.148 4.193 4.340 0.002 0.000 0.230 78 R C 2.254 178.514 176.300 -0.067 0.000 1.111 78 R CA 1.060 57.115 56.100 -0.074 0.000 0.976 78 R CB -0.197 30.070 30.300 -0.055 0.000 0.870 78 R HN 0.327 nan 8.270 nan 0.000 0.445 79 K N 0.409 120.764 120.400 -0.075 0.000 2.097 79 K HA -0.078 4.244 4.320 0.002 0.000 0.205 79 K C 1.917 178.486 176.600 -0.052 0.000 1.050 79 K CA 1.407 57.663 56.287 -0.050 0.000 0.938 79 K CB 0.113 32.594 32.500 -0.032 0.000 0.718 79 K HN 0.147 nan 8.250 nan 0.000 0.442 80 V N -1.713 118.134 119.914 -0.112 0.000 3.649 80 V HA 0.103 4.225 4.120 0.002 0.000 0.275 80 V C 0.418 176.486 176.094 -0.043 0.000 1.281 80 V CA -0.388 61.858 62.300 -0.090 0.000 1.143 80 V CB -0.012 31.685 31.823 -0.209 0.000 0.892 80 V HN -0.030 nan 8.190 nan 0.000 0.441 81 S N 1.119 116.790 115.700 -0.048 0.000 2.549 81 S HA 0.393 4.864 4.470 0.002 0.000 0.278 81 S C 1.554 176.173 174.600 0.032 0.000 1.344 81 S CA 0.991 59.188 58.200 -0.006 0.000 1.025 81 S CB 0.357 63.548 63.200 -0.014 0.000 0.851 81 S HN 1.570 nan 8.310 nan 0.000 0.530 82 G N 0.469 109.296 108.800 0.045 0.000 2.299 82 G HA2 -0.263 3.698 3.960 0.002 0.000 0.237 82 G HA3 -0.263 3.698 3.960 0.002 0.000 0.237 82 G C 0.133 175.067 174.900 0.055 0.000 1.027 82 G CA 0.305 45.429 45.100 0.040 0.000 0.619 82 G HN 0.867 nan 8.290 nan 0.000 0.513 83 H N 3.359 122.439 119.070 0.017 0.000 2.928 83 H HA 0.213 4.770 4.556 0.001 0.000 0.338 83 H C -0.477 174.869 175.328 0.031 0.000 1.047 83 H CA -0.126 55.938 56.048 0.025 0.000 1.435 83 H CB 1.622 31.404 29.762 0.033 0.000 1.428 83 H HN 0.211 nan 8.280 nan 0.000 0.590 84 P HA -0.102 nan 4.420 nan 0.000 0.218 84 P C 0.401 177.793 177.300 0.153 0.000 1.149 84 P CA 1.017 64.118 63.100 0.002 0.000 0.817 84 P CB 0.590 32.227 31.700 -0.104 0.000 0.785 85 N N -0.164 118.768 118.700 0.386 0.000 2.320 85 N HA 0.231 4.972 4.740 0.002 0.000 0.237 85 N C 0.081 175.703 175.510 0.186 0.000 1.129 85 N CA 0.052 53.253 53.050 0.251 0.000 0.854 85 N CB 0.719 39.346 38.487 0.232 0.000 1.083 85 N HN 0.278 nan 8.380 nan 0.000 0.504 86 I N 0.844 121.539 120.570 0.209 0.000 2.498 86 I HA 0.256 4.427 4.170 0.002 0.000 0.290 86 I C 0.069 176.281 176.117 0.159 0.000 1.032 86 I CA -1.002 60.401 61.300 0.172 0.000 1.073 86 I CB 2.232 40.320 38.000 0.146 0.000 1.251 86 I HN -0.183 nan 8.210 nan 0.000 0.426 87 I N 4.859 125.530 120.570 0.167 0.000 3.003 87 I HA -0.114 4.057 4.170 0.002 0.000 0.294 87 I C 0.294 176.529 176.117 0.197 0.000 1.237 87 I CA 0.848 62.242 61.300 0.156 0.000 1.417 87 I CB 0.188 38.235 38.000 0.077 0.000 1.340 87 I HN 0.589 nan 8.210 nan 0.000 0.594 88 Q N 5.382 125.324 119.800 0.237 0.000 2.347 88 Q HA 0.350 4.691 4.340 0.002 0.000 0.262 88 Q C -1.238 174.894 176.000 0.220 0.000 0.980 88 Q CA -1.071 54.842 55.803 0.183 0.000 0.867 88 Q CB 1.449 30.267 28.738 0.134 0.000 1.242 88 Q HN 0.578 nan 8.270 nan 0.000 0.453 89 L N 4.391 125.666 121.223 0.086 0.000 2.361 89 L HA 0.123 4.464 4.340 0.002 0.000 0.278 89 L C 0.297 177.081 176.870 -0.144 0.000 1.113 89 L CA 0.651 55.391 54.840 -0.168 0.000 0.849 89 L CB 0.473 42.395 42.059 -0.228 0.000 1.155 89 L HN 0.545 nan 8.230 nan 0.000 0.452 90 K N 2.432 122.719 120.400 -0.189 0.000 2.335 90 K HA 0.313 4.634 4.320 0.002 0.000 0.195 90 K C -0.240 176.253 176.600 -0.178 0.000 1.058 90 K CA 0.148 56.344 56.287 -0.153 0.000 0.988 90 K CB 0.393 32.777 32.500 -0.194 0.000 0.880 90 K HN 0.618 nan 8.250 nan 0.000 0.513 91 D N 0.086 120.366 120.400 -0.199 0.000 2.623 91 D HA 0.247 4.889 4.640 0.002 0.000 0.241 91 D C -1.536 174.682 176.300 -0.137 0.000 1.241 91 D CA -0.176 53.736 54.000 -0.148 0.000 0.788 91 D CB 2.028 42.821 40.800 -0.011 0.000 1.413 91 D HN 0.057 nan 8.370 nan 0.000 0.429 92 T N -0.973 113.459 114.554 -0.205 0.000 2.956 92 T HA 0.729 5.080 4.350 0.002 0.000 0.312 92 T C -1.411 173.114 174.700 -0.292 0.000 1.151 92 T CA -0.613 61.433 62.100 -0.089 0.000 1.024 92 T CB 0.821 69.681 68.868 -0.014 0.000 1.140 92 T HN 0.253 nan 8.240 nan 0.000 0.473 93 Y N 0.324 120.697 120.300 0.121 0.000 2.477 93 Y HA 0.706 5.257 4.550 0.001 0.000 0.347 93 Y C -0.029 175.945 175.900 0.123 0.000 0.981 93 Y CA -0.903 57.243 58.100 0.078 0.000 1.033 93 Y CB 2.437 40.869 38.460 -0.047 0.000 1.245 93 Y HN 0.954 nan 8.280 nan 0.000 0.455 94 E N 1.753 122.037 120.200 0.141 0.000 2.274 94 E HA 0.517 4.868 4.350 0.002 0.000 0.269 94 E C -1.164 175.403 176.600 -0.056 0.000 0.891 94 E CA -0.583 55.750 56.400 -0.112 0.000 0.784 94 E CB 1.527 31.052 29.700 -0.292 0.000 1.225 94 E HN 0.747 nan 8.360 nan 0.000 0.412 95 T N 0.913 115.454 114.554 -0.022 0.000 2.804 95 T HA 0.297 4.649 4.350 0.002 0.000 0.272 95 T C 0.790 175.455 174.700 -0.059 0.000 0.986 95 T CA -0.415 61.705 62.100 0.035 0.000 0.999 95 T CB 0.926 69.897 68.868 0.171 0.000 1.307 95 T HN 0.414 nan 8.240 nan 0.000 0.586 96 N N -0.187 118.500 118.700 -0.022 0.000 2.396 96 N HA 0.015 4.756 4.740 0.002 0.000 0.180 96 N C 1.591 177.040 175.510 -0.101 0.000 1.028 96 N CA 1.661 54.678 53.050 -0.055 0.000 0.893 96 N CB 0.060 38.533 38.487 -0.023 0.000 0.967 96 N HN 0.815 nan 8.380 nan 0.000 0.440 97 T N -3.916 110.552 114.554 -0.143 0.000 3.028 97 T HA 0.265 4.616 4.350 0.002 0.000 0.250 97 T C 0.185 174.595 174.700 -0.484 0.000 0.979 97 T CA -0.213 61.685 62.100 -0.337 0.000 1.004 97 T CB 0.013 68.598 68.868 -0.472 0.000 1.120 97 T HN -0.165 nan 8.240 nan 0.000 0.482 98 F N 1.183 121.118 119.950 -0.025 0.000 2.425 98 F HA 0.721 5.250 4.527 0.003 0.000 0.331 98 F C -0.492 175.249 175.800 -0.098 0.000 1.085 98 F CA -2.054 55.900 58.000 -0.076 0.000 1.028 98 F CB 1.049 39.960 39.000 -0.149 0.000 1.177 98 F HN -0.013 nan 8.300 nan 0.000 0.487 99 F N 1.547 121.537 119.950 0.067 0.000 2.522 99 F HA 0.582 5.110 4.527 0.002 0.000 0.324 99 F C -0.871 174.826 175.800 -0.173 0.000 1.077 99 F CA -0.972 57.075 58.000 0.079 0.000 0.944 99 F CB 1.498 40.524 39.000 0.044 0.000 1.175 99 F HN 0.142 nan 8.300 nan 0.000 0.468 100 F N 3.569 123.593 119.950 0.123 0.000 2.513 100 F HA 0.476 5.003 4.527 0.001 0.000 0.358 100 F C -0.806 174.942 175.800 -0.088 0.000 1.118 100 F CA -0.714 57.179 58.000 -0.178 0.000 1.037 100 F CB 1.014 39.708 39.000 -0.509 0.000 1.276 100 F HN 0.062 nan 8.300 nan 0.000 0.446 101 L N 4.330 125.552 121.223 -0.001 0.000 2.272 101 L HA 0.632 4.973 4.340 0.002 0.000 0.289 101 L C -0.421 176.293 176.870 -0.260 0.000 1.032 101 L CA -1.079 53.652 54.840 -0.181 0.000 0.810 101 L CB 1.291 43.168 42.059 -0.304 0.000 1.205 101 L HN 0.179 nan 8.230 nan 0.000 0.422 102 V N 3.730 123.469 119.914 -0.291 0.000 2.465 102 V HA 0.461 4.582 4.120 0.002 0.000 0.279 102 V C -0.211 175.722 176.094 -0.268 0.000 1.045 102 V CA -0.025 62.170 62.300 -0.175 0.000 0.938 102 V CB 1.084 32.811 31.823 -0.161 0.000 0.986 102 V HN 0.435 nan 8.190 nan 0.000 0.467 103 F N 0.774 120.784 119.950 0.099 0.000 2.640 103 F HA 0.476 5.004 4.527 0.002 0.000 0.324 103 F C 0.309 176.275 175.800 0.277 0.000 1.077 103 F CA -1.178 56.902 58.000 0.133 0.000 0.965 103 F CB 1.056 40.119 39.000 0.104 0.000 1.351 103 F HN 0.340 nan 8.300 nan 0.000 0.487 104 D N 1.370 122.050 120.400 0.468 0.000 2.423 104 D HA 0.134 4.775 4.640 0.002 0.000 0.238 104 D C -0.452 175.994 176.300 0.244 0.000 1.142 104 D CA 0.017 54.235 54.000 0.363 0.000 0.884 104 D CB 1.106 42.047 40.800 0.234 0.000 1.199 104 D HN 0.247 nan 8.370 nan 0.000 0.438 105 L N 3.376 124.679 121.223 0.134 0.000 2.315 105 L HA 0.141 4.482 4.340 0.002 0.000 0.283 105 L C -0.389 176.506 176.870 0.040 0.000 1.089 105 L CA 0.017 54.901 54.840 0.074 0.000 0.833 105 L CB 0.316 42.385 42.059 0.016 0.000 1.170 105 L HN 0.193 nan 8.230 nan 0.000 0.442 106 M N 5.681 125.300 119.600 0.033 0.000 2.063 106 M HA 0.214 4.696 4.480 0.002 0.000 0.348 106 M C 0.783 177.087 176.300 0.006 0.000 1.180 106 M CA 0.112 55.419 55.300 0.012 0.000 1.059 106 M CB 1.002 33.602 32.600 -0.000 0.000 1.544 106 M HN 0.600 nan 8.290 nan 0.000 0.447 107 K N 1.275 121.675 120.400 -0.001 0.000 2.418 107 K HA 0.020 4.341 4.320 0.002 0.000 0.195 107 K C 0.524 177.122 176.600 -0.004 0.000 1.035 107 K CA 0.600 56.887 56.287 -0.001 0.000 1.003 107 K CB 0.550 33.047 32.500 -0.005 0.000 0.793 107 K HN 0.357 nan 8.250 nan 0.000 0.494 108 K N 0.820 121.211 120.400 -0.016 0.000 2.576 108 K HA 0.159 4.480 4.320 0.002 0.000 0.209 108 K C 0.705 177.300 176.600 -0.009 0.000 1.049 108 K CA 0.127 56.400 56.287 -0.024 0.000 1.140 108 K CB 0.453 32.911 32.500 -0.071 0.000 0.871 108 K HN 0.277 nan 8.250 nan 0.000 0.479 109 G N 2.097 110.902 108.800 0.008 0.000 2.594 109 G HA2 -0.338 3.624 3.960 0.002 0.000 0.297 109 G HA3 -0.338 3.624 3.960 0.002 0.000 0.297 109 G C -0.400 174.517 174.900 0.029 0.000 1.273 109 G CA -0.073 45.043 45.100 0.026 0.000 0.974 109 G HN 0.415 nan 8.290 nan 0.000 0.552 110 E N -0.186 120.054 120.200 0.067 0.000 2.349 110 E HA 0.414 4.765 4.350 0.002 0.000 0.265 110 E C 1.346 178.023 176.600 0.130 0.000 1.064 110 E CA -0.515 55.940 56.400 0.091 0.000 0.886 110 E CB 1.460 31.247 29.700 0.146 0.000 1.036 110 E HN 0.436 nan 8.360 nan 0.000 0.413 111 L N 2.318 123.614 121.223 0.122 0.000 2.141 111 L HA -0.115 4.227 4.340 0.002 0.000 0.209 111 L C 1.696 178.683 176.870 0.195 0.000 1.094 111 L CA 1.497 56.433 54.840 0.160 0.000 0.763 111 L CB -0.459 41.671 42.059 0.117 0.000 0.908 111 L HN 0.659 nan 8.230 nan 0.000 0.437 112 F N 0.675 120.656 119.950 0.051 0.000 2.069 112 F HA -0.249 4.280 4.527 0.002 0.000 0.298 112 F C 2.203 178.033 175.800 0.050 0.000 1.113 112 F CA 2.151 60.177 58.000 0.043 0.000 1.214 112 F CB -0.465 38.549 39.000 0.024 0.000 0.978 112 F HN 0.216 nan 8.300 nan 0.000 0.474 113 D N -0.912 119.572 120.400 0.140 0.000 2.123 113 D HA -0.258 4.384 4.640 0.002 0.000 0.196 113 D C 2.041 178.344 176.300 0.005 0.000 0.992 113 D CA 1.636 55.658 54.000 0.037 0.000 0.833 113 D CB -0.877 39.997 40.800 0.123 0.000 0.954 113 D HN 0.430 nan 8.370 nan 0.000 0.455 114 Y N 1.160 121.425 120.300 -0.057 0.000 2.293 114 Y HA -0.101 4.450 4.550 0.001 0.000 0.291 114 Y C 2.114 177.956 175.900 -0.097 0.000 1.137 114 Y CA 0.661 58.727 58.100 -0.058 0.000 1.202 114 Y CB -0.265 38.181 38.460 -0.024 0.000 0.990 114 Y HN -0.090 nan 8.280 nan 0.000 0.537 115 L N -0.624 120.491 121.223 -0.180 0.000 2.109 115 L HA -0.105 4.236 4.340 0.002 0.000 0.207 115 L C 2.186 178.856 176.870 -0.334 0.000 1.086 115 L CA 2.286 56.956 54.840 -0.284 0.000 0.760 115 L CB -1.092 40.864 42.059 -0.172 0.000 0.910 115 L HN 0.138 nan 8.230 nan 0.000 0.437 116 T N -0.591 113.723 114.554 -0.400 0.000 2.699 116 T HA -0.270 4.081 4.350 0.002 0.000 0.268 116 T C 1.747 176.307 174.700 -0.233 0.000 1.036 116 T CA 1.977 63.861 62.100 -0.362 0.000 1.147 116 T CB -0.166 68.456 68.868 -0.410 0.000 0.862 116 T HN 0.520 nan 8.240 nan 0.000 0.446 117 E N -0.041 120.031 120.200 -0.213 0.000 2.230 117 E HA -0.018 4.333 4.350 0.002 0.000 0.192 117 E C 1.901 178.380 176.600 -0.202 0.000 0.987 117 E CA 0.548 56.850 56.400 -0.164 0.000 0.841 117 E CB 0.224 29.862 29.700 -0.103 0.000 0.783 117 E HN 0.196 nan 8.360 nan 0.000 0.481 118 K N -0.155 120.063 120.400 -0.304 0.000 2.352 118 K HA 0.058 4.379 4.320 0.002 0.000 0.194 118 K C 1.385 177.854 176.600 -0.218 0.000 1.038 118 K CA 0.767 56.876 56.287 -0.297 0.000 1.023 118 K CB 1.226 33.447 32.500 -0.465 0.000 0.840 118 K HN 0.068 nan 8.250 nan 0.000 0.519 119 V N -0.669 119.119 119.914 -0.210 0.000 0.508 119 V HA -0.339 3.783 4.120 0.002 0.000 0.092 119 V C 0.631 176.626 176.094 -0.165 0.000 2.282 119 V CA 2.340 64.538 62.300 -0.170 0.000 3.591 119 V CB -2.016 29.728 31.823 -0.132 0.000 0.878 119 V HN 0.597 nan 8.190 nan 0.000 0.919 120 T N -0.700 113.760 114.554 -0.156 0.000 2.901 120 T HA 0.792 5.143 4.350 0.002 0.000 0.293 120 T C -1.034 173.588 174.700 -0.130 0.000 1.084 120 T CA -0.726 61.293 62.100 -0.135 0.000 1.008 120 T CB 2.584 71.386 68.868 -0.110 0.000 1.170 120 T HN 0.543 nan 8.240 nan 0.000 0.509 121 L N 2.016 123.180 121.223 -0.098 0.000 2.333 121 L HA 0.642 4.983 4.340 0.002 0.000 0.269 121 L C 0.943 177.811 176.870 -0.004 0.000 1.010 121 L CA -1.217 53.588 54.840 -0.058 0.000 0.818 121 L CB 2.261 44.305 42.059 -0.026 0.000 1.306 121 L HN 1.043 nan 8.230 nan 0.000 0.430 122 S N -0.270 115.450 115.700 0.033 0.000 2.617 122 S HA 0.031 4.502 4.470 0.002 0.000 0.259 122 S C 0.897 175.550 174.600 0.088 0.000 1.301 122 S CA -0.075 58.179 58.200 0.090 0.000 0.984 122 S CB 1.122 64.361 63.200 0.064 0.000 0.954 122 S HN 0.803 nan 8.310 nan 0.000 0.572 123 E N 0.945 121.231 120.200 0.143 0.000 2.051 123 E HA -0.179 4.172 4.350 0.002 0.000 0.192 123 E C 1.849 178.529 176.600 0.132 0.000 0.991 123 E CA 1.343 57.821 56.400 0.130 0.000 0.799 123 E CB -0.186 29.638 29.700 0.207 0.000 0.748 123 E HN 0.718 nan 8.360 nan 0.000 0.449 124 K N 0.375 120.825 120.400 0.083 0.000 2.026 124 K HA -0.192 4.129 4.320 0.002 0.000 0.208 124 K C 2.307 178.954 176.600 0.079 0.000 1.048 124 K CA 1.476 57.794 56.287 0.052 0.000 0.929 124 K CB -0.207 32.316 32.500 0.037 0.000 0.713 124 K HN 0.197 nan 8.250 nan 0.000 0.439 125 E N 0.651 120.903 120.200 0.086 0.000 2.058 125 E HA -0.168 4.184 4.350 0.002 0.000 0.194 125 E C 1.818 178.491 176.600 0.122 0.000 0.997 125 E CA 1.651 58.113 56.400 0.103 0.000 0.801 125 E CB 0.084 29.850 29.700 0.111 0.000 0.746 125 E HN 0.205 nan 8.360 nan 0.000 0.450 126 T N 0.448 115.070 114.554 0.112 0.000 2.720 126 T HA -0.223 4.128 4.350 0.002 0.000 0.268 126 T C 1.801 176.641 174.700 0.234 0.000 1.037 126 T CA 1.538 63.716 62.100 0.129 0.000 1.144 126 T CB -0.280 68.619 68.868 0.052 0.000 0.864 126 T HN 0.190 nan 8.240 nan 0.000 0.444 127 R N 0.975 121.632 120.500 0.262 0.000 2.083 127 R HA -0.094 4.248 4.340 0.002 0.000 0.237 127 R C 2.509 179.002 176.300 0.322 0.000 1.137 127 R CA 1.568 57.844 56.100 0.293 0.000 0.951 127 R CB -0.130 30.116 30.300 -0.090 0.000 0.851 127 R HN 0.244 nan 8.270 nan 0.000 0.434 128 K N 0.402 120.922 120.400 0.200 0.000 2.057 128 K HA -0.107 4.214 4.320 0.002 0.000 0.206 128 K C 2.060 178.755 176.600 0.158 0.000 1.050 128 K CA 1.465 57.852 56.287 0.166 0.000 0.935 128 K CB -0.040 32.526 32.500 0.110 0.000 0.715 128 K HN 0.245 nan 8.250 nan 0.000 0.439 129 I N 0.863 121.525 120.570 0.153 0.000 2.252 129 I HA -0.270 3.901 4.170 0.002 0.000 0.245 129 I C 2.295 178.490 176.117 0.131 0.000 1.102 129 I CA 0.854 62.227 61.300 0.121 0.000 1.385 129 I CB -0.224 37.843 38.000 0.112 0.000 1.064 129 I HN 0.203 nan 8.210 nan 0.000 0.414 130 M N 0.074 119.802 119.600 0.214 0.000 2.296 130 M HA -0.135 4.346 4.480 0.002 0.000 0.265 130 M C 2.294 178.696 176.300 0.169 0.000 1.064 130 M CA 1.414 56.861 55.300 0.246 0.000 1.109 130 M CB -1.326 31.524 32.600 0.417 0.000 1.396 130 M HN 0.246 nan 8.290 nan 0.000 0.430 131 R N 0.302 120.907 120.500 0.176 0.000 2.073 131 R HA -0.005 4.336 4.340 0.002 0.000 0.229 131 R C 2.104 178.378 176.300 -0.044 0.000 1.120 131 R CA 1.353 57.397 56.100 -0.093 0.000 0.967 131 R CB -0.088 30.216 30.300 0.008 0.000 0.862 131 R HN 0.250 nan 8.270 nan 0.000 0.436 132 A N 1.357 124.197 122.820 0.033 0.000 1.898 132 A HA -0.142 4.180 4.320 0.002 0.000 0.216 132 A C 2.031 179.616 177.584 0.001 0.000 1.181 132 A CA 1.142 53.198 52.037 0.032 0.000 0.620 132 A CB -0.546 18.483 19.000 0.049 0.000 0.819 132 A HN 0.389 nan 8.150 nan 0.000 0.442 133 L N -0.360 120.854 121.223 -0.015 0.000 2.056 133 L HA -0.036 4.306 4.340 0.002 0.000 0.207 133 L C 2.201 179.015 176.870 -0.093 0.000 1.078 133 L CA 1.553 56.356 54.840 -0.061 0.000 0.749 133 L CB -0.449 41.572 42.059 -0.064 0.000 0.901 133 L HN 0.376 nan 8.230 nan 0.000 0.433 134 L N -0.723 120.452 121.223 -0.081 0.000 2.093 134 L HA -0.186 4.155 4.340 0.002 0.000 0.208 134 L C 2.482 179.298 176.870 -0.090 0.000 1.085 134 L CA 1.346 56.132 54.840 -0.090 0.000 0.755 134 L CB -0.492 41.511 42.059 -0.093 0.000 0.904 134 L HN 0.329 nan 8.230 nan 0.000 0.435 135 E N -0.620 119.538 120.200 -0.070 0.000 2.153 135 E HA -0.189 4.162 4.350 0.002 0.000 0.194 135 E C 2.265 178.837 176.600 -0.047 0.000 0.988 135 E CA 1.066 57.456 56.400 -0.017 0.000 0.811 135 E CB -0.005 29.719 29.700 0.041 0.000 0.746 135 E HN 0.238 nan 8.360 nan 0.000 0.466 136 V N 1.228 121.064 119.914 -0.129 0.000 2.270 136 V HA -0.254 3.867 4.120 0.002 0.000 0.245 136 V C 2.170 178.128 176.094 -0.227 0.000 1.043 136 V CA 1.574 63.698 62.300 -0.293 0.000 1.014 136 V CB -0.302 31.380 31.823 -0.234 0.000 0.645 136 V HN 0.276 nan 8.190 nan 0.000 0.447 137 I N -0.949 119.493 120.570 -0.214 0.000 2.226 137 I HA -0.303 3.868 4.170 0.002 0.000 0.245 137 I C 2.662 178.587 176.117 -0.320 0.000 1.100 137 I CA 1.441 62.546 61.300 -0.325 0.000 1.374 137 I CB -0.569 37.221 38.000 -0.350 0.000 1.057 137 I HN 0.383 nan 8.210 nan 0.000 0.413 138 C N 0.861 120.070 119.300 -0.151 0.000 2.413 138 C HA -0.169 4.292 4.460 0.002 0.000 0.276 138 C C 3.172 178.165 174.990 0.004 0.000 1.236 138 C CA 1.292 60.286 59.018 -0.040 0.000 1.735 138 C CB -0.971 26.765 27.740 -0.007 0.000 2.031 138 C HN 0.601 nan 8.230 nan 0.000 0.474 139 A N -0.627 122.185 122.820 -0.014 0.000 2.014 139 A HA 0.030 4.351 4.320 0.002 0.000 0.218 139 A C 2.065 179.675 177.584 0.044 0.000 1.163 139 A CA 1.154 53.211 52.037 0.033 0.000 0.652 139 A CB -0.434 18.605 19.000 0.065 0.000 0.808 139 A HN 0.653 nan 8.150 nan 0.000 0.449 140 L N -1.768 119.467 121.223 0.021 0.000 2.044 140 L HA -0.130 4.211 4.340 0.002 0.000 0.205 140 L C 2.484 179.482 176.870 0.215 0.000 1.075 140 L CA 1.341 56.248 54.840 0.111 0.000 0.747 140 L CB -0.725 41.409 42.059 0.125 0.000 0.903 140 L HN 0.517 nan 8.230 nan 0.000 0.435 141 H N 0.068 119.176 119.070 0.064 0.000 2.423 141 H HA -0.115 4.443 4.556 0.003 0.000 0.297 141 H C 2.103 177.462 175.328 0.052 0.000 1.075 141 H CA 0.780 56.865 56.048 0.062 0.000 1.342 141 H CB 0.245 30.044 29.762 0.063 0.000 1.395 141 H HN 0.292 nan 8.280 nan 0.000 0.530 142 K N 0.812 121.309 120.400 0.162 0.000 2.057 142 K HA -0.098 4.223 4.320 0.002 0.000 0.207 142 K C 1.826 178.478 176.600 0.087 0.000 1.049 142 K CA 0.841 57.189 56.287 0.101 0.000 0.931 142 K CB -0.041 32.508 32.500 0.081 0.000 0.714 142 K HN 0.268 nan 8.250 nan 0.000 0.440 143 L N 1.023 122.303 121.223 0.095 0.000 2.610 143 L HA -0.011 4.330 4.340 0.002 0.000 0.232 143 L C -0.017 176.899 176.870 0.076 0.000 1.149 143 L CA -0.024 54.862 54.840 0.077 0.000 0.872 143 L CB -0.676 41.428 42.059 0.074 0.000 0.992 143 L HN 0.294 nan 8.230 nan 0.000 0.447 144 N N 0.360 119.113 118.700 0.087 0.000 2.754 144 N HA -0.200 4.541 4.740 0.002 0.000 0.248 144 N C -0.424 175.134 175.510 0.080 0.000 1.093 144 N CA 0.576 53.663 53.050 0.061 0.000 0.699 144 N CB -1.142 37.363 38.487 0.031 0.000 1.016 144 N HN 0.278 nan 8.380 nan 0.000 0.552 145 I N -0.024 120.633 120.570 0.145 0.000 2.353 145 I HA 0.276 4.447 4.170 0.002 0.000 0.293 145 I C 0.377 176.644 176.117 0.250 0.000 0.992 145 I CA -0.826 60.579 61.300 0.174 0.000 1.268 145 I CB 1.601 39.715 38.000 0.190 0.000 1.387 145 I HN -0.110 nan 8.210 nan 0.000 0.478 146 V N 6.735 126.764 119.914 0.191 0.000 2.347 146 V HA 0.170 4.292 4.120 0.002 0.000 0.280 146 V C 1.095 177.325 176.094 0.227 0.000 1.021 146 V CA -0.148 62.293 62.300 0.235 0.000 0.847 146 V CB 1.045 32.964 31.823 0.159 0.000 0.990 146 V HN 0.781 nan 8.190 nan 0.000 0.444 147 H N 6.229 125.381 119.070 0.137 0.000 2.319 147 H HA -0.065 4.492 4.556 0.002 0.000 0.299 147 H C 1.627 176.978 175.328 0.039 0.000 1.092 147 H CA 2.303 58.348 56.048 -0.005 0.000 1.302 147 H CB 0.296 29.959 29.762 -0.166 0.000 1.373 147 H HN 0.838 nan 8.280 nan 0.000 0.497 148 R N -0.542 120.105 120.500 0.245 0.000 3.994 148 R HA -0.177 4.164 4.340 0.002 0.000 0.403 148 R C -0.433 176.035 176.300 0.281 0.000 1.126 148 R CA 1.091 57.332 56.100 0.234 0.000 1.143 148 R CB -1.294 29.143 30.300 0.228 0.000 1.695 148 R HN 0.347 nan 8.270 nan 0.000 0.555 149 D N 0.134 120.743 120.400 0.347 0.000 2.785 149 D HA 0.203 4.844 4.640 0.002 0.000 0.324 149 D C -0.396 175.917 176.300 0.021 0.000 1.523 149 D CA -0.172 53.929 54.000 0.169 0.000 0.789 149 D CB 0.369 41.121 40.800 -0.079 0.000 1.171 149 D HN 0.110 nan 8.370 nan 0.000 0.447 150 L N 2.042 123.234 121.223 -0.052 0.000 2.534 150 L HA 0.160 4.501 4.340 0.002 0.000 0.271 150 L C 0.598 177.260 176.870 -0.347 0.000 1.178 150 L CA 0.713 55.371 54.840 -0.303 0.000 0.907 150 L CB 0.064 41.987 42.059 -0.226 0.000 1.164 150 L HN 0.095 nan 8.230 nan 0.000 0.482 151 K N 2.662 122.814 120.400 -0.414 0.000 2.642 151 K HA 0.373 4.694 4.320 0.002 0.000 0.290 151 K C -2.840 173.589 176.600 -0.285 0.000 1.006 151 K CA -1.381 54.553 56.287 -0.589 0.000 0.869 151 K CB 1.294 33.119 32.500 -1.125 0.000 1.499 151 K HN -0.124 nan 8.250 nan 0.000 0.403 152 P HA -0.144 nan 4.420 nan 0.000 0.216 152 P C 0.291 177.614 177.300 0.038 0.000 1.150 152 P CA 1.361 64.487 63.100 0.044 0.000 0.837 152 P CB 0.118 31.953 31.700 0.225 0.000 0.786 153 E N -0.913 119.259 120.200 -0.046 0.000 2.333 153 E HA -0.111 4.240 4.350 0.002 0.000 0.198 153 E C 0.976 177.513 176.600 -0.105 0.000 1.007 153 E CA 0.792 57.140 56.400 -0.088 0.000 0.845 153 E CB -0.612 28.949 29.700 -0.232 0.000 0.766 153 E HN 0.261 nan 8.360 nan 0.000 0.507 154 N N -0.164 118.450 118.700 -0.144 0.000 2.214 154 N HA 0.189 4.930 4.740 0.002 0.000 0.214 154 N C -0.665 174.753 175.510 -0.153 0.000 1.132 154 N CA 0.138 53.092 53.050 -0.160 0.000 0.856 154 N CB 0.822 39.191 38.487 -0.197 0.000 1.020 154 N HN 0.104 nan 8.380 nan 0.000 0.509 155 I N 1.455 121.960 120.570 -0.108 0.000 2.410 155 I HA 0.304 4.475 4.170 0.002 0.000 0.286 155 I C -0.302 175.793 176.117 -0.038 0.000 1.009 155 I CA -0.466 60.784 61.300 -0.083 0.000 1.111 155 I CB 1.645 39.602 38.000 -0.071 0.000 1.262 155 I HN -0.296 nan 8.210 nan 0.000 0.443 156 L N 6.164 127.366 121.223 -0.036 0.000 2.335 156 L HA 0.651 4.992 4.340 0.002 0.000 0.268 156 L C -0.715 176.140 176.870 -0.024 0.000 1.016 156 L CA -1.112 53.714 54.840 -0.023 0.000 0.805 156 L CB 1.673 43.712 42.059 -0.033 0.000 1.311 156 L HN 0.394 nan 8.230 nan 0.000 0.456 157 L N 0.663 121.867 121.223 -0.031 0.000 2.356 157 L HA 0.324 4.665 4.340 0.002 0.000 0.277 157 L C -0.684 176.160 176.870 -0.042 0.000 0.996 157 L CA -0.774 54.032 54.840 -0.056 0.000 0.822 157 L CB 1.864 43.854 42.059 -0.114 0.000 1.256 157 L HN 0.623 nan 8.230 nan 0.000 0.413 158 D N -0.042 120.337 120.400 -0.034 0.000 2.478 158 D HA 0.066 4.708 4.640 0.002 0.000 0.274 158 D C 0.435 176.715 176.300 -0.033 0.000 1.234 158 D CA -0.405 53.583 54.000 -0.020 0.000 1.069 158 D CB 0.622 41.420 40.800 -0.003 0.000 1.113 158 D HN 0.389 nan 8.370 nan 0.000 0.571 159 D N -1.337 119.049 120.400 -0.023 0.000 2.221 159 D HA -0.085 4.557 4.640 0.002 0.000 0.204 159 D C 0.330 176.611 176.300 -0.032 0.000 0.982 159 D CA 1.087 55.072 54.000 -0.025 0.000 0.857 159 D CB -0.135 40.655 40.800 -0.017 0.000 0.934 159 D HN 0.361 nan 8.370 nan 0.000 0.475 160 D N -0.276 120.106 120.400 -0.030 0.000 2.358 160 D HA 0.043 4.684 4.640 0.002 0.000 0.224 160 D C 0.800 177.069 176.300 -0.051 0.000 1.123 160 D CA -0.045 53.936 54.000 -0.032 0.000 0.833 160 D CB 0.353 41.142 40.800 -0.018 0.000 0.946 160 D HN -0.019 nan 8.370 nan 0.000 0.505 161 M N -0.570 118.982 119.600 -0.079 0.000 2.872 161 M HA -0.209 4.273 4.480 0.002 0.000 0.183 161 M C -0.667 175.582 176.300 -0.085 0.000 0.631 161 M CA 0.572 55.796 55.300 -0.127 0.000 0.672 161 M CB -2.282 30.206 32.600 -0.185 0.000 2.432 161 M HN 0.073 nan 8.290 nan 0.000 0.376 162 N N 1.927 120.601 118.700 -0.043 0.000 2.520 162 N HA 0.533 5.275 4.740 0.002 0.000 0.273 162 N C 0.458 175.958 175.510 -0.016 0.000 1.155 162 N CA -0.272 52.767 53.050 -0.017 0.000 0.967 162 N CB 0.837 39.326 38.487 0.003 0.000 1.092 162 N HN 0.610 nan 8.380 nan 0.000 0.457 163 I N -1.596 118.970 120.570 -0.007 0.000 2.779 163 I HA 0.307 4.478 4.170 0.002 0.000 0.285 163 I C 0.275 176.400 176.117 0.013 0.000 1.134 163 I CA -0.286 61.010 61.300 -0.005 0.000 1.398 163 I CB 0.489 38.488 38.000 -0.002 0.000 1.404 163 I HN 0.138 nan 8.210 nan 0.000 0.587 164 K N 4.943 125.347 120.400 0.007 0.000 2.640 164 K HA 0.435 4.756 4.320 0.002 0.000 0.245 164 K C -1.264 175.344 176.600 0.013 0.000 0.962 164 K CA -0.684 55.621 56.287 0.030 0.000 0.896 164 K CB 1.133 33.650 32.500 0.029 0.000 1.147 164 K HN 0.667 nan 8.250 nan 0.000 0.445 165 L N 2.841 124.077 121.223 0.021 0.000 2.540 165 L HA 0.307 4.648 4.340 0.002 0.000 0.276 165 L C 0.063 176.995 176.870 0.102 0.000 1.212 165 L CA 1.326 56.158 54.840 -0.013 0.000 0.893 165 L CB 0.660 42.690 42.059 -0.048 0.000 1.138 165 L HN 0.774 nan 8.230 nan 0.000 0.491 166 T N 2.359 116.910 114.554 -0.005 0.000 2.669 166 T HA 0.346 4.697 4.350 0.002 0.000 0.283 166 T C -1.073 173.623 174.700 -0.006 0.000 1.019 166 T CA -0.143 61.989 62.100 0.052 0.000 1.039 166 T CB 0.868 69.674 68.868 -0.104 0.000 1.374 166 T HN 0.728 nan 8.240 nan 0.000 0.523 167 D N 0.235 120.628 120.400 -0.012 0.000 3.082 167 D HA -0.152 4.489 4.640 0.002 0.000 0.234 167 D C -0.515 175.652 176.300 -0.222 0.000 1.159 167 D CA 0.491 54.439 54.000 -0.086 0.000 0.875 167 D CB -1.286 39.413 40.800 -0.170 0.000 0.946 167 D HN 0.409 nan 8.370 nan 0.000 0.411 168 F N -0.167 119.689 119.950 -0.157 0.000 2.713 168 F HA 0.359 4.887 4.527 0.001 0.000 0.294 168 F C 2.237 177.916 175.800 -0.203 0.000 1.152 168 F CA 0.205 58.047 58.000 -0.263 0.000 1.385 168 F CB 0.509 39.447 39.000 -0.103 0.000 0.981 168 F HN 0.327 nan 8.300 nan 0.000 0.514 169 G N -0.643 108.080 108.800 -0.128 0.000 2.598 169 G HA2 -0.182 3.780 3.960 0.002 0.000 0.215 169 G HA3 -0.182 3.780 3.960 0.002 0.000 0.215 169 G C 0.970 175.913 174.900 0.071 0.000 1.131 169 G CA 0.583 45.632 45.100 -0.085 0.000 0.785 169 G HN 0.265 nan 8.290 nan 0.000 0.539 170 F N 0.973 120.849 119.950 -0.124 0.000 2.683 170 F HA 0.396 4.925 4.527 0.004 0.000 0.306 170 F C 0.931 176.679 175.800 -0.087 0.000 1.102 170 F CA -1.601 56.344 58.000 -0.091 0.000 1.244 170 F CB -0.201 38.752 39.000 -0.079 0.000 1.029 170 F HN -0.148 nan 8.300 nan 0.000 0.545 171 S N 0.818 116.552 115.700 0.055 0.000 2.617 171 S HA 0.583 5.054 4.470 0.002 0.000 0.269 171 S C 0.048 174.702 174.600 0.089 0.000 1.292 171 S CA -0.394 57.837 58.200 0.052 0.000 1.010 171 S CB 1.329 64.607 63.200 0.129 0.000 0.944 171 S HN 0.372 nan 8.310 nan 0.000 0.536 172 C N 0.583 119.939 119.300 0.093 0.000 3.239 172 C HA 0.700 5.161 4.460 0.002 0.000 0.317 172 C C -0.801 174.229 174.990 0.068 0.000 1.310 172 C CA -1.114 57.943 59.018 0.065 0.000 1.371 172 C CB 0.674 28.435 27.740 0.035 0.000 1.714 172 C HN 0.857 nan 8.230 nan 0.000 0.473 173 Q N 0.494 120.322 119.800 0.046 0.000 2.230 173 Q HA 0.809 5.151 4.340 0.002 0.000 0.248 173 Q C -1.283 174.727 176.000 0.017 0.000 0.915 173 Q CA -0.453 55.375 55.803 0.041 0.000 0.900 173 Q CB 1.055 29.813 28.738 0.033 0.000 1.229 173 Q HN 0.730 nan 8.270 nan 0.000 0.439 174 L N 2.178 123.409 121.223 0.013 0.000 2.331 174 L HA 0.477 4.818 4.340 0.002 0.000 0.275 174 L C -0.354 176.512 176.870 -0.007 0.000 1.022 174 L CA -1.132 53.703 54.840 -0.009 0.000 0.812 174 L CB 1.528 43.572 42.059 -0.026 0.000 1.257 174 L HN 0.637 nan 8.230 nan 0.000 0.435 175 D N 1.356 121.747 120.400 -0.016 0.000 2.383 175 D HA 0.244 4.885 4.640 0.002 0.000 0.248 175 D C -2.336 173.955 176.300 -0.016 0.000 1.170 175 D CA -1.198 52.794 54.000 -0.012 0.000 0.977 175 D CB 0.401 41.192 40.800 -0.015 0.000 1.120 175 D HN 0.219 nan 8.370 nan 0.000 0.481 176 P HA 0.129 nan 4.420 nan 0.000 0.266 176 P C 0.788 178.077 177.300 -0.018 0.000 1.215 176 P CA 0.266 63.359 63.100 -0.011 0.000 0.763 176 P CB 0.408 32.105 31.700 -0.006 0.000 0.806 177 G N 1.832 110.619 108.800 -0.021 0.000 2.175 177 G HA2 -0.308 3.653 3.960 0.002 0.000 0.265 177 G HA3 -0.308 3.653 3.960 0.002 0.000 0.265 177 G C 0.260 175.136 174.900 -0.039 0.000 0.979 177 G CA 0.361 45.445 45.100 -0.027 0.000 0.663 177 G HN 0.677 nan 8.290 nan 0.000 0.533 178 E N 0.154 120.327 120.200 -0.044 0.000 2.392 178 E HA 0.540 4.891 4.350 0.002 0.000 0.256 178 E C -0.086 176.462 176.600 -0.087 0.000 1.145 178 E CA -0.280 56.083 56.400 -0.061 0.000 0.929 178 E CB 0.387 30.053 29.700 -0.056 0.000 0.998 178 E HN 0.033 nan 8.360 nan 0.000 0.442 179 K N 1.997 122.325 120.400 -0.120 0.000 2.469 179 K HA 0.450 4.771 4.320 0.002 0.000 0.254 179 K C -0.849 175.581 176.600 -0.284 0.000 0.939 179 K CA -0.708 55.467 56.287 -0.186 0.000 0.812 179 K CB 1.561 33.980 32.500 -0.134 0.000 1.301 179 K HN 0.472 nan 8.250 nan 0.000 0.433 180 L N 1.196 122.081 121.223 -0.564 0.000 2.313 180 L HA 0.566 4.907 4.340 0.002 0.000 0.268 180 L C 1.330 177.790 176.870 -0.683 0.000 1.010 180 L CA -0.572 53.853 54.840 -0.692 0.000 0.814 180 L CB 1.583 43.111 42.059 -0.885 0.000 1.304 180 L HN 0.528 nan 8.230 nan 0.000 0.441 181 R N -0.756 119.566 120.500 -0.297 0.000 2.561 181 R HA 0.130 4.471 4.340 0.002 0.000 0.213 181 R C 0.331 176.693 176.300 0.103 0.000 0.885 181 R CA 0.099 56.180 56.100 -0.031 0.000 1.002 181 R CB 0.787 31.064 30.300 -0.038 0.000 1.432 181 R HN 0.778 nan 8.270 nan 0.000 0.651 182 S N 1.001 116.728 115.700 0.045 0.000 2.568 182 S HA 0.180 4.651 4.470 0.002 0.000 0.282 182 S C 0.410 175.047 174.600 0.062 0.000 1.338 182 S CA -0.547 57.663 58.200 0.017 0.000 1.045 182 S CB 1.359 64.531 63.200 -0.047 0.000 0.873 182 S HN -0.078 nan 8.310 nan 0.000 0.516 183 V N 2.792 122.675 119.914 -0.052 0.000 2.407 183 V HA 0.579 4.700 4.120 0.002 0.000 0.278 183 V C 0.429 176.405 176.094 -0.197 0.000 1.037 183 V CA -0.514 61.714 62.300 -0.120 0.000 0.900 183 V CB -0.079 31.667 31.823 -0.129 0.000 0.983 183 V HN 1.320 nan 8.190 nan 0.000 0.459 184 C N 2.222 121.371 119.300 -0.252 0.000 3.239 184 C HA 1.039 5.500 4.460 0.002 0.000 0.317 184 C C 0.101 174.971 174.990 -0.199 0.000 1.310 184 C CA -0.348 58.409 59.018 -0.435 0.000 1.371 184 C CB 0.983 28.109 27.740 -1.023 0.000 1.714 184 C HN 1.894 nan 8.230 nan 0.000 0.473 185 G N 1.042 109.863 108.800 0.035 0.000 2.555 185 G HA2 0.357 4.318 3.960 0.002 0.000 0.686 185 G HA3 0.357 4.318 3.960 0.002 0.000 0.686 185 G C -0.754 174.246 174.900 0.166 0.000 1.275 185 G CA -0.359 44.913 45.100 0.288 0.000 0.871 185 G HN 1.409 nan 8.290 nan 0.000 0.603 186 T N 2.950 117.617 114.554 0.188 0.000 2.814 186 T HA 0.443 4.795 4.350 0.002 0.000 0.297 186 T C -0.982 173.826 174.700 0.180 0.000 0.956 186 T CA -0.148 62.067 62.100 0.191 0.000 1.123 186 T CB 1.526 70.567 68.868 0.289 0.000 0.902 186 T HN 0.367 nan 8.240 nan 0.000 0.528 187 P HA -0.161 nan 4.420 nan 0.000 0.217 187 P C 1.699 179.015 177.300 0.026 0.000 1.148 187 P CA 0.980 64.084 63.100 0.006 0.000 0.828 187 P CB -0.034 31.629 31.700 -0.061 0.000 0.783 188 S N -2.467 113.277 115.700 0.074 0.000 2.447 188 S HA -0.156 4.315 4.470 0.002 0.000 0.233 188 S C 1.540 176.103 174.600 -0.061 0.000 1.006 188 S CA 0.915 59.134 58.200 0.033 0.000 0.957 188 S CB -1.467 61.808 63.200 0.125 0.000 0.773 188 S HN 0.182 nan 8.310 nan 0.000 0.507 189 Y N 1.277 121.672 120.300 0.159 0.000 2.462 189 Y HA 0.473 5.024 4.550 0.002 0.000 0.261 189 Y C 0.689 176.708 175.900 0.199 0.000 1.146 189 Y CA -0.737 57.472 58.100 0.182 0.000 1.283 189 Y CB -0.129 38.407 38.460 0.127 0.000 1.090 189 Y HN 0.145 nan 8.280 nan 0.000 0.526 190 L N 1.199 122.529 121.223 0.178 0.000 2.462 190 L HA 0.232 4.574 4.340 0.002 0.000 0.272 190 L C 0.798 177.493 176.870 -0.291 0.000 1.166 190 L CA -0.599 54.222 54.840 -0.032 0.000 0.880 190 L CB 0.329 42.306 42.059 -0.136 0.000 1.142 190 L HN 0.124 nan 8.230 nan 0.000 0.473 191 A N 6.671 129.229 122.820 -0.437 0.000 2.466 191 A HA 0.252 4.573 4.320 0.002 0.000 0.238 191 A C -1.387 175.665 177.584 -0.887 0.000 1.074 191 A CA -0.960 50.483 52.037 -0.991 0.000 0.774 191 A CB -0.117 18.590 19.000 -0.488 0.000 1.015 191 A HN 0.631 nan 8.150 nan 0.000 0.498 192 P HA -0.197 nan 4.420 nan 0.000 0.215 192 P C 1.226 178.265 177.300 -0.434 0.000 1.157 192 P CA 1.651 64.336 63.100 -0.691 0.000 0.863 192 P CB -0.092 31.202 31.700 -0.677 0.000 0.787 193 E N 0.673 120.669 120.200 -0.340 0.000 2.171 193 E HA -0.181 4.170 4.350 0.002 0.000 0.197 193 E C 2.096 178.526 176.600 -0.282 0.000 0.997 193 E CA 1.216 57.510 56.400 -0.176 0.000 0.810 193 E CB -1.381 28.334 29.700 0.025 0.000 0.738 193 E HN 0.298 nan 8.360 nan 0.000 0.467 194 I N 0.980 121.311 120.570 -0.398 0.000 2.179 194 I HA -0.252 3.919 4.170 0.002 0.000 0.242 194 I C 2.709 178.618 176.117 -0.347 0.000 1.088 194 I CA 1.152 62.172 61.300 -0.467 0.000 1.357 194 I CB -0.327 37.290 38.000 -0.638 0.000 1.051 194 I HN 0.020 nan 8.210 nan 0.000 0.409 195 I N 0.233 120.597 120.570 -0.343 0.000 2.202 195 I HA -0.234 3.937 4.170 0.002 0.000 0.242 195 I C 2.620 178.577 176.117 -0.267 0.000 1.091 195 I CA 1.133 62.269 61.300 -0.274 0.000 1.368 195 I CB -0.496 37.347 38.000 -0.263 0.000 1.058 195 I HN 0.185 nan 8.210 nan 0.000 0.410 196 E N 0.365 120.378 120.200 -0.312 0.000 2.033 196 E HA -0.320 4.031 4.350 0.002 0.000 0.199 196 E C 2.331 178.650 176.600 -0.468 0.000 1.011 196 E CA 1.778 57.979 56.400 -0.331 0.000 0.815 196 E CB -0.944 28.563 29.700 -0.321 0.000 0.755 196 E HN 0.547 nan 8.360 nan 0.000 0.451 197 C N 1.425 120.253 119.300 -0.788 0.000 2.385 197 C HA -0.211 4.250 4.460 0.002 0.000 0.275 197 C C 3.181 178.033 174.990 -0.229 0.000 1.207 197 C CA 2.280 60.944 59.018 -0.591 0.000 1.760 197 C CB -1.235 26.333 27.740 -0.287 0.000 2.051 197 C HN 0.604 nan 8.230 nan 0.000 0.467 198 S N -0.569 115.018 115.700 -0.188 0.000 2.500 198 S HA -0.077 4.394 4.470 0.002 0.000 0.239 198 S C 1.252 175.788 174.600 -0.106 0.000 0.989 198 S CA 1.651 59.776 58.200 -0.124 0.000 0.951 198 S CB -0.535 62.588 63.200 -0.129 0.000 0.759 198 S HN 0.738 nan 8.310 nan 0.000 0.523 199 M N 1.279 120.808 119.600 -0.119 0.000 2.496 199 M HA 0.407 4.888 4.480 0.002 0.000 0.330 199 M C -0.246 176.023 176.300 -0.053 0.000 1.133 199 M CA -0.181 55.070 55.300 -0.082 0.000 0.964 199 M CB 0.566 33.115 32.600 -0.086 0.000 1.401 199 M HN 0.236 nan 8.290 nan 0.000 0.520 200 N N -0.077 118.598 118.700 -0.042 0.000 2.697 200 N HA 0.048 4.789 4.740 0.002 0.000 0.271 200 N C -0.533 174.998 175.510 0.034 0.000 1.149 200 N CA -0.155 52.901 53.050 0.010 0.000 0.939 200 N CB 1.140 39.657 38.487 0.050 0.000 1.534 200 N HN 0.064 nan 8.380 nan 0.000 0.556 201 D N 2.628 123.038 120.400 0.018 0.000 2.264 201 D HA 0.002 4.643 4.640 0.002 0.000 0.208 201 D C 0.525 176.844 176.300 0.030 0.000 0.966 201 D CA 1.454 55.464 54.000 0.016 0.000 0.864 201 D CB 0.254 41.054 40.800 -0.000 0.000 0.933 201 D HN 0.684 nan 8.370 nan 0.000 0.499 202 N N -1.027 117.696 118.700 0.038 0.000 2.424 202 N HA -0.072 4.669 4.740 0.002 0.000 0.178 202 N C 0.391 175.924 175.510 0.037 0.000 1.060 202 N CA -0.093 52.973 53.050 0.026 0.000 0.901 202 N CB -0.004 38.489 38.487 0.011 0.000 0.979 202 N HN 0.249 nan 8.380 nan 0.000 0.451 203 H N 2.113 121.171 119.070 -0.020 0.000 3.038 203 H HA -0.019 4.539 4.556 0.002 0.000 0.338 203 H C -1.455 173.862 175.328 -0.018 0.000 1.041 203 H CA -0.628 55.409 56.048 -0.017 0.000 1.394 203 H CB 1.113 30.866 29.762 -0.014 0.000 1.357 203 H HN 0.074 nan 8.280 nan 0.000 0.600 204 P HA 0.029 nan 4.420 nan 0.000 0.222 204 P C 0.322 177.625 177.300 0.007 0.000 1.147 204 P CA 1.372 64.385 63.100 -0.146 0.000 0.790 204 P CB 0.271 31.838 31.700 -0.221 0.000 0.780 205 G N -0.684 108.263 108.800 0.245 0.000 2.592 205 G HA2 0.040 4.002 3.960 0.002 0.000 0.684 205 G HA3 0.040 4.002 3.960 0.002 0.000 0.684 205 G C -1.185 173.810 174.900 0.159 0.000 1.291 205 G CA -0.541 44.645 45.100 0.144 0.000 0.891 205 G HN 0.295 nan 8.290 nan 0.000 0.544 206 Y N -1.823 118.506 120.300 0.049 0.000 2.662 206 Y HA 0.940 5.491 4.550 0.002 0.000 0.335 206 Y C 0.715 176.619 175.900 0.005 0.000 1.066 206 Y CA -0.447 57.672 58.100 0.031 0.000 1.116 206 Y CB 1.090 39.552 38.460 0.002 0.000 1.308 206 Y HN 1.469 nan 8.280 nan 0.000 0.502 207 G N 0.165 109.065 108.800 0.166 0.000 3.183 207 G HA2 0.257 4.218 3.960 0.002 0.000 0.247 207 G HA3 0.257 4.218 3.960 0.002 0.000 0.247 207 G C -0.278 174.683 174.900 0.102 0.000 1.211 207 G CA -1.138 43.995 45.100 0.055 0.000 0.835 207 G HN 0.584 nan 8.290 nan 0.000 0.604 208 K N -0.112 120.262 120.400 -0.043 0.000 2.160 208 K HA -0.134 4.187 4.320 0.002 0.000 0.206 208 K C 2.219 178.784 176.600 -0.058 0.000 1.047 208 K CA 1.817 57.969 56.287 -0.224 0.000 0.930 208 K CB -0.030 32.101 32.500 -0.616 0.000 0.720 208 K HN 0.413 nan 8.250 nan 0.000 0.450 209 E N 0.252 120.483 120.200 0.050 0.000 2.209 209 E HA -0.177 4.174 4.350 0.002 0.000 0.196 209 E C 1.883 178.600 176.600 0.195 0.000 0.993 209 E CA 1.303 57.794 56.400 0.152 0.000 0.819 209 E CB -0.421 29.367 29.700 0.148 0.000 0.745 209 E HN 0.317 nan 8.360 nan 0.000 0.477 210 V N -0.387 119.627 119.914 0.167 0.000 2.453 210 V HA -0.292 3.830 4.120 0.002 0.000 0.252 210 V C 1.451 177.668 176.094 0.205 0.000 1.068 210 V CA 2.144 64.522 62.300 0.130 0.000 1.070 210 V CB -0.414 31.413 31.823 0.006 0.000 0.664 210 V HN 0.029 nan 8.190 nan 0.000 0.461 211 D N 0.305 120.847 120.400 0.237 0.000 2.144 211 D HA -0.078 4.563 4.640 0.002 0.000 0.200 211 D C 2.171 178.578 176.300 0.179 0.000 0.978 211 D CA 1.597 55.734 54.000 0.229 0.000 0.833 211 D CB -0.255 40.745 40.800 0.333 0.000 0.961 211 D HN 0.388 nan 8.370 nan 0.000 0.470 212 M N -0.737 119.010 119.600 0.246 0.000 2.374 212 M HA -0.094 4.387 4.480 0.002 0.000 0.264 212 M C 2.016 178.439 176.300 0.204 0.000 1.067 212 M CA 0.544 55.968 55.300 0.208 0.000 1.103 212 M CB -0.999 31.808 32.600 0.344 0.000 1.402 212 M HN 0.312 nan 8.290 nan 0.000 0.444 213 W N 0.760 122.106 121.300 0.075 0.000 2.409 213 W HA -0.089 4.572 4.660 0.003 0.000 0.299 213 W C 1.896 178.427 176.519 0.020 0.000 1.203 213 W CA 1.293 58.671 57.345 0.054 0.000 1.298 213 W CB -0.190 29.279 29.460 0.014 0.000 1.127 213 W HN 0.172 nan 8.180 nan 0.000 0.528 214 S N 0.409 116.244 115.700 0.224 0.000 2.368 214 S HA -0.169 4.302 4.470 0.002 0.000 0.224 214 S C 1.685 176.290 174.600 0.008 0.000 1.029 214 S CA 2.110 60.420 58.200 0.184 0.000 0.988 214 S CB -0.598 62.706 63.200 0.173 0.000 0.838 214 S HN 0.240 nan 8.310 nan 0.000 0.462 215 T N 1.415 115.886 114.554 -0.138 0.000 2.699 215 T HA -0.107 4.245 4.350 0.002 0.000 0.268 215 T C 1.973 176.395 174.700 -0.464 0.000 1.036 215 T CA 1.413 63.303 62.100 -0.350 0.000 1.147 215 T CB -0.877 67.703 68.868 -0.480 0.000 0.862 215 T HN 0.548 nan 8.240 nan 0.000 0.446 216 G N 1.058 109.571 108.800 -0.478 0.000 2.433 216 G HA2 -0.184 3.777 3.960 0.002 0.000 0.216 216 G HA3 -0.184 3.777 3.960 0.002 0.000 0.216 216 G C 1.685 176.483 174.900 -0.170 0.000 1.186 216 G CA 0.964 45.915 45.100 -0.247 0.000 0.779 216 G HN 0.455 nan 8.290 nan 0.000 0.543 217 V N 0.999 120.767 119.914 -0.244 0.000 2.594 217 V HA -0.112 4.010 4.120 0.002 0.000 0.253 217 V C 2.686 178.825 176.094 0.076 0.000 1.069 217 V CA 1.295 63.511 62.300 -0.141 0.000 1.082 217 V CB -0.302 31.402 31.823 -0.198 0.000 0.680 217 V HN 0.394 nan 8.190 nan 0.000 0.469 218 I N -0.772 119.876 120.570 0.131 0.000 2.406 218 I HA -0.207 3.964 4.170 0.002 0.000 0.249 218 I C 2.369 178.557 176.117 0.118 0.000 1.122 218 I CA 1.544 62.950 61.300 0.177 0.000 1.431 218 I CB -0.162 37.893 38.000 0.091 0.000 1.087 218 I HN 0.331 nan 8.210 nan 0.000 0.424 219 M N -0.013 119.634 119.600 0.079 0.000 2.123 219 M HA -0.264 4.217 4.480 0.002 0.000 0.263 219 M C 2.463 178.848 176.300 0.142 0.000 1.069 219 M CA 1.883 57.239 55.300 0.093 0.000 1.133 219 M CB -0.375 32.295 32.600 0.115 0.000 1.356 219 M HN 0.149 nan 8.290 nan 0.000 0.415 220 Y N 1.284 121.649 120.300 0.109 0.000 2.014 220 Y HA -0.304 4.247 4.550 0.002 0.000 0.272 220 Y C 2.247 178.253 175.900 0.176 0.000 1.164 220 Y CA 2.809 61.056 58.100 0.245 0.000 1.114 220 Y CB -1.003 37.530 38.460 0.121 0.000 0.961 220 Y HN 0.310 nan 8.280 nan 0.000 0.489 221 T N 1.364 116.149 114.554 0.385 0.000 2.759 221 T HA -0.185 4.166 4.350 0.002 0.000 0.269 221 T C 2.004 176.748 174.700 0.073 0.000 1.042 221 T CA 1.763 64.008 62.100 0.242 0.000 1.140 221 T CB -0.529 68.466 68.868 0.212 0.000 0.864 221 T HN 0.334 nan 8.240 nan 0.000 0.455 222 L N 0.021 121.266 121.223 0.037 0.000 2.141 222 L HA 0.043 4.384 4.340 0.002 0.000 0.209 222 L C 2.217 178.998 176.870 -0.148 0.000 1.094 222 L CA 0.981 55.801 54.840 -0.033 0.000 0.763 222 L CB -0.553 41.503 42.059 -0.005 0.000 0.908 222 L HN 0.246 nan 8.230 nan 0.000 0.437 223 L N -0.738 120.317 121.223 -0.281 0.000 2.307 223 L HA 0.086 4.428 4.340 0.002 0.000 0.211 223 L C 2.491 178.996 176.870 -0.609 0.000 1.099 223 L CA 0.644 55.124 54.840 -0.599 0.000 0.816 223 L CB -0.316 41.039 42.059 -1.173 0.000 0.952 223 L HN 0.144 nan 8.230 nan 0.000 0.455 224 A N -0.923 121.607 122.820 -0.483 0.000 2.140 224 A HA 0.408 4.729 4.320 0.002 0.000 0.209 224 A C 1.825 179.313 177.584 -0.159 0.000 1.181 224 A CA 0.716 52.513 52.037 -0.400 0.000 0.824 224 A CB -0.007 18.907 19.000 -0.143 0.000 0.879 224 A HN 0.396 nan 8.150 nan 0.000 0.480 225 G N -0.680 108.058 108.800 -0.103 0.000 2.179 225 G HA2 -0.148 3.813 3.960 0.002 0.000 0.260 225 G HA3 -0.148 3.813 3.960 0.002 0.000 0.260 225 G C 0.320 175.203 174.900 -0.029 0.000 0.977 225 G CA 1.031 46.084 45.100 -0.077 0.000 0.641 225 G HN 2.010 nan 8.290 nan 0.000 0.533 226 S N -0.755 114.976 115.700 0.051 0.000 2.565 226 S HA 0.825 5.296 4.470 0.002 0.000 0.269 226 S C -3.212 171.498 174.600 0.183 0.000 1.153 226 S CA -0.641 57.588 58.200 0.049 0.000 0.835 226 S CB 3.234 66.437 63.200 0.005 0.000 1.122 226 S HN 0.358 nan 8.310 nan 0.000 0.462 227 P HA 0.332 nan 4.420 nan 0.000 0.277 227 P C -1.999 175.229 177.300 -0.120 0.000 1.240 227 P CA -1.433 61.690 63.100 0.040 0.000 0.798 227 P CB 0.511 32.236 31.700 0.042 0.000 0.979 228 P HA -0.017 nan 4.420 nan 0.000 0.223 228 P C -0.267 176.556 177.300 -0.795 0.000 1.151 228 P CA 1.228 63.606 63.100 -1.204 0.000 0.787 228 P CB 0.071 30.603 31.700 -1.947 0.000 0.788 229 F N -0.386 119.497 119.950 -0.112 0.000 2.610 229 F HA 0.422 4.950 4.527 0.002 0.000 0.355 229 F C -0.062 175.845 175.800 0.179 0.000 1.140 229 F CA -0.767 57.251 58.000 0.030 0.000 1.037 229 F CB 1.118 40.132 39.000 0.024 0.000 1.287 229 F HN -0.051 nan 8.300 nan 0.000 0.457 230 W N 4.207 125.571 121.300 0.107 0.000 3.127 230 W HA 0.513 5.175 4.660 0.003 0.000 0.330 230 W C -1.928 174.673 176.519 0.136 0.000 1.187 230 W CA -0.447 56.962 57.345 0.107 0.000 1.198 230 W CB 2.189 31.689 29.460 0.067 0.000 1.408 230 W HN 0.460 nan 8.180 nan 0.000 0.529 231 H N 3.757 122.671 119.070 -0.259 0.000 3.129 231 H HA 0.278 4.835 4.556 0.002 0.000 0.342 231 H C 0.987 176.131 175.328 -0.306 0.000 1.092 231 H CA -0.497 55.475 56.048 -0.126 0.000 1.310 231 H CB 1.534 31.252 29.762 -0.073 0.000 1.932 231 H HN 0.420 nan 8.280 nan 0.000 0.507 232 R N 2.317 123.001 120.500 0.307 0.000 2.105 232 R HA -0.047 4.294 4.340 0.002 0.000 0.239 232 R C 0.093 176.243 176.300 -0.251 0.000 1.135 232 R CA 0.790 56.897 56.100 0.011 0.000 0.967 232 R CB -0.063 30.320 30.300 0.139 0.000 0.861 232 R HN 0.370 nan 8.270 nan 0.000 0.442 233 K N 1.966 122.031 120.400 -0.557 0.000 2.292 233 K HA -0.010 4.311 4.320 0.002 0.000 0.290 233 K C 0.972 177.362 176.600 -0.349 0.000 1.083 233 K CA -0.112 55.900 56.287 -0.458 0.000 0.918 233 K CB 1.211 33.378 32.500 -0.554 0.000 1.089 233 K HN -0.061 nan 8.250 nan 0.000 0.473 234 Q N 3.148 122.799 119.800 -0.249 0.000 2.062 234 Q HA -0.264 4.078 4.340 0.002 0.000 0.209 234 Q C 1.764 177.669 176.000 -0.157 0.000 0.996 234 Q CA 2.141 57.817 55.803 -0.210 0.000 0.859 234 Q CB -0.102 28.535 28.738 -0.169 0.000 0.920 234 Q HN 0.670 nan 8.270 nan 0.000 0.415 235 M N -0.722 118.799 119.600 -0.132 0.000 2.202 235 M HA -0.086 4.395 4.480 0.002 0.000 0.262 235 M C 1.483 177.743 176.300 -0.066 0.000 1.063 235 M CA 1.513 56.756 55.300 -0.096 0.000 1.097 235 M CB -0.123 32.428 32.600 -0.083 0.000 1.382 235 M HN 0.367 nan 8.290 nan 0.000 0.413 236 L N -1.515 119.673 121.223 -0.057 0.000 2.313 236 L HA -0.093 4.249 4.340 0.002 0.000 0.214 236 L C 2.485 179.405 176.870 0.084 0.000 1.119 236 L CA 0.753 55.620 54.840 0.045 0.000 0.809 236 L CB -0.666 41.479 42.059 0.143 0.000 0.933 236 L HN 0.442 nan 8.230 nan 0.000 0.449 237 M N 0.051 119.669 119.600 0.029 0.000 2.156 237 M HA -0.155 4.326 4.480 0.002 0.000 0.264 237 M C 2.155 178.453 176.300 -0.004 0.000 1.067 237 M CA 1.683 57.002 55.300 0.031 0.000 1.131 237 M CB 0.060 32.605 32.600 -0.092 0.000 1.368 237 M HN 0.212 nan 8.290 nan 0.000 0.416 238 L N -0.416 120.768 121.223 -0.065 0.000 2.191 238 L HA -0.183 4.158 4.340 0.002 0.000 0.212 238 L C 2.473 179.288 176.870 -0.093 0.000 1.103 238 L CA 1.051 55.828 54.840 -0.105 0.000 0.769 238 L CB -0.662 41.327 42.059 -0.117 0.000 0.908 238 L HN 0.345 nan 8.230 nan 0.000 0.438 239 R N -0.501 119.974 120.500 -0.041 0.000 2.119 239 R HA -0.017 4.325 4.340 0.002 0.000 0.222 239 R C 2.307 178.617 176.300 0.017 0.000 1.088 239 R CA 0.954 57.041 56.100 -0.021 0.000 0.984 239 R CB -0.143 30.158 30.300 0.002 0.000 0.884 239 R HN 0.327 nan 8.270 nan 0.000 0.447 240 M N 0.200 119.842 119.600 0.070 0.000 2.099 240 M HA -0.147 4.335 4.480 0.002 0.000 0.262 240 M C 2.152 178.562 176.300 0.184 0.000 1.067 240 M CA 1.743 57.160 55.300 0.195 0.000 1.124 240 M CB -0.255 32.519 32.600 0.289 0.000 1.353 240 M HN 0.076 nan 8.290 nan 0.000 0.410 241 I N -0.169 120.340 120.570 -0.101 0.000 2.142 241 I HA -0.313 3.858 4.170 0.002 0.000 0.240 241 I C 2.536 178.444 176.117 -0.348 0.000 1.078 241 I CA 1.475 62.458 61.300 -0.529 0.000 1.343 241 I CB -0.397 37.301 38.000 -0.504 0.000 1.046 241 I HN 0.322 nan 8.210 nan 0.000 0.405 242 M N 0.298 119.757 119.600 -0.236 0.000 2.267 242 M HA -0.181 4.300 4.480 0.002 0.000 0.263 242 M C 2.342 178.593 176.300 -0.082 0.000 1.063 242 M CA 1.990 57.178 55.300 -0.187 0.000 1.090 242 M CB -0.303 32.209 32.600 -0.145 0.000 1.392 242 M HN 0.395 nan 8.290 nan 0.000 0.422 243 S N -0.802 114.897 115.700 -0.003 0.000 2.503 243 S HA 0.182 4.653 4.470 0.002 0.000 0.217 243 S C 1.195 175.879 174.600 0.141 0.000 0.999 243 S CA 0.368 58.601 58.200 0.056 0.000 0.914 243 S CB -0.160 63.076 63.200 0.061 0.000 0.782 243 S HN 0.605 nan 8.310 nan 0.000 0.520 244 G N 1.941 110.883 108.800 0.236 0.000 2.415 244 G HA2 -0.249 3.712 3.960 0.002 0.000 0.283 244 G HA3 -0.249 3.712 3.960 0.002 0.000 0.283 244 G C -0.455 174.702 174.900 0.430 0.000 1.014 244 G CA 0.177 45.573 45.100 0.494 0.000 1.323 244 G HN 0.796 nan 8.290 nan 0.000 0.502 245 N N 0.643 119.650 118.700 0.512 0.000 2.682 245 N HA 0.634 5.375 4.740 0.002 0.000 0.252 245 N C -0.487 175.078 175.510 0.091 0.000 1.081 245 N CA -0.779 52.395 53.050 0.207 0.000 0.844 245 N CB 0.569 39.141 38.487 0.141 0.000 1.167 245 N HN 0.904 nan 8.380 nan 0.000 0.523 246 Y N -0.159 119.981 120.300 -0.267 0.000 2.656 246 Y HA 0.644 5.195 4.550 0.002 0.000 0.334 246 Y C -1.415 174.219 175.900 -0.443 0.000 1.179 246 Y CA -0.918 56.865 58.100 -0.527 0.000 1.050 246 Y CB 0.975 38.801 38.460 -1.056 0.000 1.308 246 Y HN 0.340 nan 8.280 nan 0.000 0.456 247 Q N 0.574 120.078 119.800 -0.492 0.000 2.553 247 Q HA 0.531 4.872 4.340 0.002 0.000 0.293 247 Q C -1.992 173.748 176.000 -0.434 0.000 1.038 247 Q CA -1.035 54.406 55.803 -0.605 0.000 0.777 247 Q CB 2.685 31.229 28.738 -0.323 0.000 1.487 247 Q HN 0.635 nan 8.270 nan 0.000 0.426 248 F N 1.069 120.793 119.950 -0.377 0.000 2.384 248 F HA 0.491 5.019 4.527 0.002 0.000 0.359 248 F C 0.748 176.438 175.800 -0.184 0.000 1.143 248 F CA -0.388 57.200 58.000 -0.687 0.000 1.216 248 F CB 0.440 38.986 39.000 -0.757 0.000 1.512 248 F HN 0.470 nan 8.300 nan 0.000 0.573 249 G N 0.350 109.274 108.800 0.207 0.000 2.887 249 G HA2 0.510 4.471 3.960 0.002 0.000 0.277 249 G HA3 0.510 4.471 3.960 0.002 0.000 0.277 249 G C 0.307 175.362 174.900 0.258 0.000 1.346 249 G CA -0.422 44.811 45.100 0.222 0.000 1.058 249 G HN 0.435 nan 8.290 nan 0.000 0.535 250 S N 0.134 115.919 115.700 0.141 0.000 4.034 250 S HA -0.218 4.253 4.470 0.002 0.000 0.539 250 S C -0.574 174.073 174.600 0.079 0.000 1.535 250 S CA 1.739 59.993 58.200 0.090 0.000 3.789 250 S CB -1.311 61.931 63.200 0.069 0.000 1.787 250 S HN 0.672 nan 8.310 nan 0.000 0.629 251 P HA 0.081 nan 4.420 nan 0.000 0.219 251 P C 1.117 178.404 177.300 -0.022 0.000 1.154 251 P CA 1.367 64.466 63.100 -0.002 0.000 0.826 251 P CB -0.183 31.502 31.700 -0.025 0.000 0.795 252 E N -0.254 119.949 120.200 0.005 0.000 2.149 252 E HA -0.213 4.138 4.350 0.002 0.000 0.215 252 E C 1.312 177.777 176.600 -0.224 0.000 1.055 252 E CA 1.936 58.293 56.400 -0.072 0.000 0.870 252 E CB -1.023 28.731 29.700 0.090 0.000 0.764 252 E HN 0.417 nan 8.360 nan 0.000 0.463 253 W N -0.035 121.273 121.300 0.014 0.000 3.220 253 W HA 0.172 4.834 4.660 0.004 0.000 0.328 253 W C 1.136 177.613 176.519 -0.069 0.000 1.205 253 W CA -0.247 57.131 57.345 0.054 0.000 1.773 253 W CB 0.385 29.907 29.460 0.104 0.000 1.086 253 W HN -0.003 nan 8.180 nan 0.000 0.622 254 D N 0.411 120.809 120.400 -0.002 0.000 2.123 254 D HA -0.190 4.452 4.640 0.002 0.000 0.196 254 D C 1.280 177.490 176.300 -0.149 0.000 0.992 254 D CA 1.528 55.497 54.000 -0.052 0.000 0.833 254 D CB -0.272 40.488 40.800 -0.067 0.000 0.954 254 D HN 0.125 nan 8.370 nan 0.000 0.455 255 D N -0.786 119.395 120.400 -0.364 0.000 2.336 255 D HA -0.039 4.602 4.640 0.002 0.000 0.229 255 D C -0.087 175.970 176.300 -0.406 0.000 1.061 255 D CA 0.286 54.032 54.000 -0.424 0.000 0.875 255 D CB 0.096 40.558 40.800 -0.564 0.000 0.904 255 D HN 0.265 nan 8.370 nan 0.000 0.525 256 Y N 0.420 120.692 120.300 -0.047 0.000 2.567 256 Y HA 0.231 4.782 4.550 0.001 0.000 0.333 256 Y C 1.128 177.017 175.900 -0.018 0.000 1.106 256 Y CA -1.698 56.377 58.100 -0.043 0.000 1.157 256 Y CB 0.819 39.239 38.460 -0.066 0.000 1.277 256 Y HN -0.275 nan 8.280 nan 0.000 0.490 257 S N -0.223 115.581 115.700 0.174 0.000 2.596 257 S HA 0.043 4.514 4.470 0.002 0.000 0.260 257 S C 0.449 175.069 174.600 0.034 0.000 1.336 257 S CA -0.343 57.911 58.200 0.089 0.000 0.993 257 S CB 0.625 63.883 63.200 0.098 0.000 0.923 257 S HN 0.673 nan 8.310 nan 0.000 0.567 258 D N 1.021 121.429 120.400 0.013 0.000 2.194 258 D HA -0.014 4.627 4.640 0.002 0.000 0.204 258 D C 1.942 178.228 176.300 -0.022 0.000 0.964 258 D CA 1.380 55.367 54.000 -0.022 0.000 0.846 258 D CB -0.712 40.087 40.800 -0.003 0.000 0.962 258 D HN 0.717 nan 8.370 nan 0.000 0.490 259 T N 1.002 115.578 114.554 0.037 0.000 2.720 259 T HA -0.121 4.230 4.350 0.002 0.000 0.268 259 T C 2.308 177.007 174.700 -0.000 0.000 1.037 259 T CA 1.577 63.745 62.100 0.113 0.000 1.144 259 T CB -0.334 68.649 68.868 0.191 0.000 0.864 259 T HN 0.076 nan 8.240 nan 0.000 0.444 260 V N 0.933 120.756 119.914 -0.151 0.000 2.427 260 V HA -0.117 4.005 4.120 0.002 0.000 0.248 260 V C 2.243 178.065 176.094 -0.453 0.000 1.051 260 V CA 1.324 63.296 62.300 -0.546 0.000 1.048 260 V CB -0.753 30.770 31.823 -0.500 0.000 0.666 260 V HN 0.392 nan 8.190 nan 0.000 0.456 261 K N 0.353 120.510 120.400 -0.404 0.000 2.097 261 K HA -0.161 4.161 4.320 0.002 0.000 0.205 261 K C 2.186 178.594 176.600 -0.320 0.000 1.050 261 K CA 1.509 57.359 56.287 -0.728 0.000 0.938 261 K CB -0.407 31.449 32.500 -1.074 0.000 0.718 261 K HN 0.591 nan 8.250 nan 0.000 0.442 262 D N 1.243 121.535 120.400 -0.180 0.000 2.092 262 D HA -0.192 4.450 4.640 0.002 0.000 0.193 262 D C 2.018 178.149 176.300 -0.281 0.000 0.994 262 D CA 0.992 54.939 54.000 -0.088 0.000 0.828 262 D CB 0.120 40.949 40.800 0.049 0.000 0.963 262 D HN -0.010 nan 8.370 nan 0.000 0.450 263 L N 1.111 122.010 121.223 -0.541 0.000 1.990 263 L HA -0.195 4.146 4.340 0.002 0.000 0.213 263 L C 2.638 179.141 176.870 -0.612 0.000 1.072 263 L CA 1.487 55.801 54.840 -0.875 0.000 0.755 263 L CB -0.996 40.536 42.059 -0.879 0.000 0.889 263 L HN -0.042 nan 8.230 nan 0.000 0.432 264 V N -0.045 119.703 119.914 -0.277 0.000 2.231 264 V HA -0.364 3.758 4.120 0.002 0.000 0.248 264 V C 2.800 178.911 176.094 0.028 0.000 1.054 264 V CA 2.218 64.534 62.300 0.028 0.000 1.015 264 V CB -1.307 30.642 31.823 0.210 0.000 0.638 264 V HN 0.801 nan 8.190 nan 0.000 0.444 265 S N 0.637 116.413 115.700 0.127 0.000 2.462 265 S HA -0.225 4.247 4.470 0.002 0.000 0.243 265 S C 1.773 176.329 174.600 -0.073 0.000 1.003 265 S CA 1.289 59.560 58.200 0.119 0.000 0.970 265 S CB -0.541 62.751 63.200 0.153 0.000 0.762 265 S HN 0.651 nan 8.310 nan 0.000 0.510 266 R N -0.772 119.533 120.500 -0.326 0.000 2.310 266 R HA 0.214 4.555 4.340 0.002 0.000 0.202 266 R C 0.613 176.723 176.300 -0.317 0.000 0.933 266 R CA 0.342 56.141 56.100 -0.502 0.000 1.054 266 R CB -0.267 29.292 30.300 -1.234 0.000 0.985 266 R HN 0.509 nan 8.270 nan 0.000 0.489 267 F N 0.071 119.975 119.950 -0.077 0.000 2.559 267 F HA 0.193 4.721 4.527 0.002 0.000 0.286 267 F C 1.466 177.228 175.800 -0.063 0.000 1.108 267 F CA 0.030 58.028 58.000 -0.003 0.000 1.436 267 F CB 0.051 39.023 39.000 -0.047 0.000 1.130 267 F HN -0.179 nan 8.300 nan 0.000 0.584 268 L N 1.568 122.787 121.223 -0.007 0.000 2.955 268 L HA 0.192 4.534 4.340 0.002 0.000 0.238 268 L C -0.661 176.307 176.870 0.164 0.000 1.359 268 L CA -0.156 54.542 54.840 -0.237 0.000 1.214 268 L CB -0.738 40.983 42.059 -0.562 0.000 1.600 268 L HN -0.210 nan 8.230 nan 0.000 0.442 269 V N -0.228 119.882 119.914 0.326 0.000 2.370 269 V HA 0.130 4.251 4.120 0.002 0.000 0.283 269 V C 1.290 177.636 176.094 0.419 0.000 1.023 269 V CA -0.372 62.128 62.300 0.333 0.000 0.857 269 V CB 2.052 34.006 31.823 0.218 0.000 0.985 269 V HN 0.113 nan 8.190 nan 0.000 0.443 270 V N 3.273 123.369 119.914 0.303 0.000 2.261 270 V HA -0.162 3.959 4.120 0.002 0.000 0.246 270 V C 1.364 177.488 176.094 0.050 0.000 1.047 270 V CA 1.572 63.936 62.300 0.107 0.000 1.015 270 V CB -0.302 31.558 31.823 0.063 0.000 0.642 270 V HN 0.896 nan 8.190 nan 0.000 0.446 271 Q N 0.909 120.758 119.800 0.081 0.000 2.262 271 Q HA 0.062 4.403 4.340 0.002 0.000 0.272 271 Q C -1.459 174.601 176.000 0.100 0.000 1.076 271 Q CA -1.288 54.557 55.803 0.070 0.000 0.905 271 Q CB 0.911 29.690 28.738 0.068 0.000 1.182 271 Q HN 0.350 nan 8.270 nan 0.000 0.390 272 P HA -0.194 nan 4.420 nan 0.000 0.217 272 P C 0.652 178.023 177.300 0.118 0.000 1.150 272 P CA 1.292 64.460 63.100 0.114 0.000 0.832 272 P CB 0.388 32.143 31.700 0.092 0.000 0.787 273 Q N 0.344 120.197 119.800 0.089 0.000 2.135 273 Q HA -0.133 4.208 4.340 0.002 0.000 0.204 273 Q C 1.874 177.935 176.000 0.102 0.000 0.981 273 Q CA 1.501 57.352 55.803 0.080 0.000 0.856 273 Q CB -0.710 28.061 28.738 0.056 0.000 0.902 273 Q HN 0.349 nan 8.270 nan 0.000 0.425 274 K N 0.285 120.753 120.400 0.113 0.000 2.404 274 K HA 0.102 4.423 4.320 0.002 0.000 0.194 274 K C 0.457 177.164 176.600 0.179 0.000 1.023 274 K CA -0.156 56.210 56.287 0.131 0.000 1.094 274 K CB 0.341 32.907 32.500 0.109 0.000 0.841 274 K HN 0.088 nan 8.250 nan 0.000 0.523 275 R N 0.800 121.423 120.500 0.205 0.000 2.539 275 R HA 0.028 4.369 4.340 0.002 0.000 0.275 275 R C -0.546 175.962 176.300 0.346 0.000 1.077 275 R CA -0.367 55.896 56.100 0.271 0.000 1.097 275 R CB 0.361 30.839 30.300 0.296 0.000 1.018 275 R HN -0.153 nan 8.270 nan 0.000 0.483 276 Y N 1.610 122.002 120.300 0.153 0.000 2.597 276 Y HA -0.031 4.520 4.550 0.002 0.000 0.336 276 Y C 0.754 176.796 175.900 0.237 0.000 1.216 276 Y CA 0.193 58.379 58.100 0.143 0.000 1.463 276 Y CB 0.720 39.181 38.460 0.002 0.000 1.303 276 Y HN 0.624 nan 8.280 nan 0.000 0.576 277 T N -0.579 114.081 114.554 0.177 0.000 2.881 277 T HA 0.565 4.916 4.350 0.002 0.000 0.278 277 T C 1.243 176.054 174.700 0.184 0.000 0.982 277 T CA -0.374 61.837 62.100 0.185 0.000 0.989 277 T CB 1.295 70.226 68.868 0.106 0.000 1.058 277 T HN 0.651 nan 8.240 nan 0.000 0.529 278 A N 0.328 123.263 122.820 0.192 0.000 1.908 278 A HA -0.105 4.216 4.320 0.002 0.000 0.218 278 A C 2.295 179.920 177.584 0.068 0.000 1.181 278 A CA 1.306 53.422 52.037 0.131 0.000 0.627 278 A CB -0.846 18.184 19.000 0.049 0.000 0.818 278 A HN 0.900 nan 8.150 nan 0.000 0.445 279 E N -0.103 120.119 120.200 0.037 0.000 2.072 279 E HA -0.188 4.163 4.350 0.002 0.000 0.191 279 E C 1.962 178.528 176.600 -0.058 0.000 0.985 279 E CA 1.387 57.786 56.400 -0.001 0.000 0.801 279 E CB -0.320 29.384 29.700 0.006 0.000 0.750 279 E HN 0.783 nan 8.360 nan 0.000 0.452 280 E N 0.949 121.048 120.200 -0.170 0.000 2.077 280 E HA -0.164 4.187 4.350 0.002 0.000 0.193 280 E C 2.079 178.450 176.600 -0.381 0.000 0.989 280 E CA 1.059 57.191 56.400 -0.447 0.000 0.800 280 E CB -0.143 28.965 29.700 -0.986 0.000 0.746 280 E HN 0.191 nan 8.360 nan 0.000 0.452 281 A N 1.111 123.852 122.820 -0.132 0.000 1.933 281 A HA -0.157 4.165 4.320 0.002 0.000 0.218 281 A C 2.159 179.930 177.584 0.313 0.000 1.175 281 A CA 1.099 53.307 52.037 0.285 0.000 0.628 281 A CB -0.588 18.743 19.000 0.551 0.000 0.814 281 A HN 0.148 nan 8.150 nan 0.000 0.444 282 L N -1.114 120.170 121.223 0.101 0.000 2.376 282 L HA -0.078 4.264 4.340 0.002 0.000 0.219 282 L C 2.676 179.646 176.870 0.166 0.000 1.133 282 L CA 0.709 55.553 54.840 0.006 0.000 0.816 282 L CB -0.245 41.759 42.059 -0.091 0.000 0.933 282 L HN 0.429 nan 8.230 nan 0.000 0.449 283 A N -2.232 120.683 122.820 0.158 0.000 2.178 283 A HA -0.042 4.279 4.320 0.002 0.000 0.211 283 A C 1.088 178.826 177.584 0.258 0.000 1.157 283 A CA -0.109 52.023 52.037 0.158 0.000 0.780 283 A CB -0.517 18.526 19.000 0.072 0.000 0.828 283 A HN 0.321 nan 8.150 nan 0.000 0.476 284 H N 0.623 119.865 119.070 0.287 0.000 2.983 284 H HA 0.006 4.563 4.556 0.002 0.000 0.361 284 H C -1.539 173.937 175.328 0.247 0.000 1.145 284 H CA -0.405 55.828 56.048 0.308 0.000 1.404 284 H CB 0.970 30.969 29.762 0.395 0.000 1.356 284 H HN 0.043 nan 8.280 nan 0.000 0.612 285 P HA -0.180 nan 4.420 nan 0.000 0.216 285 P C 1.501 178.850 177.300 0.082 0.000 1.150 285 P CA 1.006 64.076 63.100 -0.050 0.000 0.837 285 P CB -0.267 31.328 31.700 -0.176 0.000 0.786 286 F N -0.300 119.708 119.950 0.096 0.000 2.225 286 F HA -0.189 4.339 4.527 0.001 0.000 0.302 286 F C 1.299 176.892 175.800 -0.345 0.000 1.068 286 F CA 1.580 59.505 58.000 -0.125 0.000 1.327 286 F CB -0.569 38.325 39.000 -0.177 0.000 1.043 286 F HN -0.195 nan 8.300 nan 0.000 0.506 287 F N -0.905 119.097 119.950 0.087 0.000 2.653 287 F HA 0.203 4.730 4.527 0.001 0.000 0.304 287 F C 1.298 177.081 175.800 -0.029 0.000 1.092 287 F CA -0.213 57.776 58.000 -0.018 0.000 1.279 287 F CB -0.128 38.934 39.000 0.104 0.000 1.044 287 F HN -0.140 nan 8.300 nan 0.000 0.564 288 Q N 0.443 120.284 119.800 0.068 0.000 2.222 288 Q HA 0.031 4.372 4.340 0.002 0.000 0.206 288 Q C 1.860 177.807 176.000 -0.089 0.000 0.877 288 Q CA 0.042 55.860 55.803 0.025 0.000 0.958 288 Q CB 0.063 28.818 28.738 0.027 0.000 1.075 288 Q HN 0.544 nan 8.270 nan 0.000 0.483 289 Q N -0.007 119.654 119.800 -0.231 0.000 2.112 289 Q HA -0.183 4.158 4.340 0.002 0.000 0.206 289 Q C 0.049 175.739 176.000 -0.516 0.000 0.987 289 Q CA 1.587 57.109 55.803 -0.468 0.000 0.858 289 Q CB 0.156 28.439 28.738 -0.757 0.000 0.905 289 Q HN 0.324 nan 8.270 nan 0.000 0.420 290 Y N 0.276 120.579 120.300 0.004 0.000 2.751 290 Y HA 0.236 4.787 4.550 0.002 0.000 0.289 290 Y C 0.220 176.131 175.900 0.017 0.000 1.110 290 Y CA -1.031 57.074 58.100 0.009 0.000 1.251 290 Y CB -0.249 38.216 38.460 0.009 0.000 1.178 290 Y HN -0.038 nan 8.280 nan 0.000 0.540 291 V N 0.000 119.979 119.914 0.109 0.000 2.409 291 V HA 0.000 4.121 4.120 0.002 0.000 0.244 291 V CA 0.000 62.351 62.300 0.085 0.000 1.235 291 V CB 0.000 31.854 31.823 0.051 0.000 1.184 291 V HN 0.000 nan 8.190 nan 0.000 0.556