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 2o34_1_B DATA FIRST_RESID 19 DATA SEQUENCE ARREGETVFQ VVVEETDLRV TALAELATPX AAYVGELRAQ LKVWXEFQPA DATA SEQUENCE FRHSLVPVEV PEGAPEVVRR XAHGARLVGV GPFAAVAGTI AQXVAERFVD DATA SEQUENCE VSPELIVENG GDLYLYSERD RVVGILPDPA SGDXVGILVR AGTAPVSLCG DATA SEQUENCE SSARIGHSLS LGDGDLAVVR ARDASLADAA ATAFGNXLRR ADDVAAVTER DATA SEQUENCE AAQLASIGIE GVYAQCGGRI GIWGDXELAV A 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.580 177.584 -0.007 0.000 1.274 19 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 19 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 20 R N 0.300 120.799 120.500 -0.001 0.000 2.566 20 R HA 0.760 5.093 4.340 -0.013 0.000 0.271 20 R C -0.887 175.418 176.300 0.007 0.000 1.071 20 R CA -0.607 55.496 56.100 0.006 0.000 0.915 20 R CB 1.630 31.937 30.300 0.011 0.000 1.228 20 R HN 0.438 nan 8.270 nan 0.000 0.449 21 R N 1.099 121.605 120.500 0.010 0.000 2.606 21 R HA 0.186 4.519 4.340 -0.013 0.000 0.249 21 R C -0.620 175.688 176.300 0.013 0.000 1.127 21 R CA -0.730 55.376 56.100 0.010 0.000 1.133 21 R CB 1.072 31.379 30.300 0.011 0.000 1.243 21 R HN 0.844 nan 8.270 nan 0.000 0.558 22 E N 0.102 120.309 120.200 0.012 0.000 2.129 22 E HA 0.311 4.654 4.350 -0.013 0.000 0.283 22 E C -0.130 176.479 176.600 0.015 0.000 1.080 22 E CA -0.062 56.346 56.400 0.013 0.000 0.867 22 E CB 0.824 30.529 29.700 0.010 0.000 1.056 22 E HN 0.825 nan 8.360 nan 0.000 0.404 23 G N 2.732 111.543 108.800 0.019 0.000 2.309 23 G HA2 -0.241 3.711 3.960 -0.013 0.000 0.183 23 G HA3 -0.241 3.711 3.960 -0.013 0.000 0.183 23 G C -0.391 174.527 174.900 0.030 0.000 1.063 23 G CA -0.065 45.048 45.100 0.022 0.000 0.768 23 G HN 0.628 nan 8.290 nan 0.000 0.490 24 E N -0.191 120.030 120.200 0.035 0.000 2.343 24 E HA 0.578 4.921 4.350 -0.013 0.000 0.288 24 E C -0.726 175.906 176.600 0.054 0.000 0.907 24 E CA -0.205 56.221 56.400 0.044 0.000 0.792 24 E CB 1.619 31.338 29.700 0.031 0.000 1.275 24 E HN 0.335 nan 8.360 nan 0.000 0.402 25 T N 1.849 116.454 114.554 0.085 0.000 2.916 25 T HA 0.658 5.001 4.350 -0.013 0.000 0.292 25 T C -1.460 173.320 174.700 0.134 0.000 1.055 25 T CA -0.492 61.681 62.100 0.120 0.000 1.009 25 T CB 1.476 70.439 68.868 0.157 0.000 1.118 25 T HN 0.164 nan 8.240 nan 0.000 0.497 26 V N 5.324 125.312 119.914 0.124 0.000 2.531 26 V HA 0.762 4.874 4.120 -0.013 0.000 0.301 26 V C -0.838 175.327 176.094 0.119 0.000 1.034 26 V CA -0.708 61.600 62.300 0.015 0.000 0.865 26 V CB 0.815 32.626 31.823 -0.021 0.000 0.995 26 V HN 0.862 nan 8.190 nan 0.000 0.424 27 F N 1.413 121.355 119.950 -0.013 0.000 2.643 27 F HA 0.713 5.233 4.527 -0.012 0.000 0.314 27 F C -0.440 175.351 175.800 -0.015 0.000 1.096 27 F CA -1.092 56.898 58.000 -0.016 0.000 0.953 27 F CB 1.515 40.499 39.000 -0.026 0.000 1.345 27 F HN 0.319 nan 8.300 nan 0.000 0.468 28 Q N 0.721 120.623 119.800 0.170 0.000 2.212 28 Q HA 0.739 5.072 4.340 -0.013 0.000 0.238 28 Q C -1.471 174.633 176.000 0.173 0.000 0.955 28 Q CA -1.073 54.782 55.803 0.087 0.000 0.906 28 Q CB 2.412 31.192 28.738 0.069 0.000 1.215 28 Q HN 0.654 nan 8.270 nan 0.000 0.478 29 V N 1.791 121.760 119.914 0.091 0.000 2.559 29 V HA 0.246 4.359 4.120 -0.013 0.000 0.289 29 V C -1.264 174.864 176.094 0.057 0.000 1.036 29 V CA -0.635 61.724 62.300 0.098 0.000 0.887 29 V CB 1.855 33.741 31.823 0.105 0.000 1.022 29 V HN 0.487 nan 8.190 nan 0.000 0.442 30 V N 7.253 127.199 119.914 0.052 0.000 2.447 30 V HA 0.785 4.897 4.120 -0.013 0.000 0.292 30 V C -0.831 175.286 176.094 0.038 0.000 1.021 30 V CA -0.351 61.973 62.300 0.040 0.000 0.850 30 V CB 1.979 33.823 31.823 0.035 0.000 1.005 30 V HN 0.900 nan 8.190 nan 0.000 0.426 31 V N 4.441 124.377 119.914 0.036 0.000 2.409 31 V HA 0.760 4.872 4.120 -0.013 0.000 0.291 31 V C 0.223 176.337 176.094 0.034 0.000 1.020 31 V CA 0.709 63.029 62.300 0.034 0.000 0.848 31 V CB 0.934 32.778 31.823 0.035 0.000 0.990 31 V HN 1.168 nan 8.190 nan 0.000 0.430 32 E N 3.487 123.707 120.200 0.033 0.000 3.374 32 E HA -0.352 3.991 4.350 -0.013 0.000 0.375 32 E C 1.045 177.667 176.600 0.036 0.000 1.535 32 E CA 2.424 58.845 56.400 0.035 0.000 1.664 32 E CB -0.852 28.872 29.700 0.039 0.000 1.707 32 E HN 1.008 nan 8.360 nan 0.000 0.469 33 E N -0.506 119.719 120.200 0.043 0.000 2.268 33 E HA 0.040 4.382 4.350 -0.013 0.000 0.195 33 E C 0.092 176.716 176.600 0.041 0.000 0.995 33 E CA 1.396 57.823 56.400 0.045 0.000 0.836 33 E CB 0.003 29.738 29.700 0.059 0.000 0.763 33 E HN 0.272 nan 8.360 nan 0.000 0.491 34 T N 1.410 115.987 114.554 0.038 0.000 2.761 34 T HA 0.183 4.526 4.350 -0.013 0.000 0.296 34 T C -0.443 174.274 174.700 0.028 0.000 0.934 34 T CA -0.255 61.864 62.100 0.030 0.000 1.091 34 T CB 0.574 69.457 68.868 0.024 0.000 0.896 34 T HN -0.098 nan 8.240 nan 0.000 0.515 35 D N 3.788 124.202 120.400 0.023 0.000 2.358 35 D HA 0.292 4.924 4.640 -0.013 0.000 0.253 35 D C -0.682 175.624 176.300 0.010 0.000 1.288 35 D CA -0.405 53.607 54.000 0.020 0.000 0.950 35 D CB 0.644 41.456 40.800 0.019 0.000 1.197 35 D HN 0.405 nan 8.370 nan 0.000 0.550 36 L N 2.323 123.550 121.223 0.007 0.000 2.322 36 L HA 0.559 4.892 4.340 -0.013 0.000 0.279 36 L C 0.621 177.461 176.870 -0.050 0.000 1.036 36 L CA -0.911 53.919 54.840 -0.015 0.000 0.807 36 L CB 2.150 44.203 42.059 -0.009 0.000 1.226 36 L HN 0.060 nan 8.230 nan 0.000 0.433 37 R N 2.531 122.985 120.500 -0.077 0.000 2.310 37 R HA 0.626 4.959 4.340 -0.013 0.000 0.324 37 R C -1.515 174.661 176.300 -0.208 0.000 0.955 37 R CA -0.429 55.592 56.100 -0.131 0.000 0.830 37 R CB 1.465 31.714 30.300 -0.085 0.000 1.154 37 R HN 0.488 nan 8.270 nan 0.000 0.458 38 V N 2.955 122.616 119.914 -0.423 0.000 2.667 38 V HA 0.467 4.579 4.120 -0.013 0.000 0.308 38 V C -0.143 175.606 176.094 -0.575 0.000 1.048 38 V CA -0.699 61.277 62.300 -0.540 0.000 0.928 38 V CB 2.146 33.473 31.823 -0.827 0.000 1.004 38 V HN 0.756 nan 8.190 nan 0.000 0.444 39 T N 3.444 117.816 114.554 -0.304 0.000 2.864 39 T HA 0.773 5.115 4.350 -0.013 0.000 0.299 39 T C -0.152 174.515 174.700 -0.055 0.000 1.011 39 T CA -0.094 61.910 62.100 -0.161 0.000 0.975 39 T CB 1.314 70.135 68.868 -0.079 0.000 0.962 39 T HN 1.055 nan 8.240 nan 0.000 0.448 40 A N 2.455 125.297 122.820 0.036 0.000 2.504 40 A HA 0.823 5.136 4.320 -0.013 0.000 0.285 40 A C 0.294 177.954 177.584 0.127 0.000 1.261 40 A CA -0.756 51.352 52.037 0.119 0.000 0.741 40 A CB 0.764 19.887 19.000 0.205 0.000 1.327 40 A HN 0.740 nan 8.150 nan 0.000 0.441 41 L N -0.152 121.134 121.223 0.105 0.000 2.592 41 L HA 0.438 4.771 4.340 -0.013 0.000 0.227 41 L C 0.772 177.683 176.870 0.067 0.000 1.127 41 L CA 0.888 55.773 54.840 0.075 0.000 0.884 41 L CB -0.158 41.933 42.059 0.054 0.000 1.065 41 L HN 0.743 nan 8.230 nan 0.000 0.457 42 A N -0.575 122.297 122.820 0.086 0.000 2.566 42 A HA 0.611 4.923 4.320 -0.013 0.000 0.292 42 A C -1.055 176.507 177.584 -0.036 0.000 1.112 42 A CA -0.537 51.515 52.037 0.025 0.000 0.707 42 A CB 1.307 20.313 19.000 0.010 0.000 1.302 42 A HN -0.041 nan 8.150 nan 0.000 0.409 43 E N 0.290 120.386 120.200 -0.173 0.000 2.257 43 E HA 0.513 4.855 4.350 -0.013 0.000 0.278 43 E C -0.204 176.105 176.600 -0.485 0.000 1.049 43 E CA 0.351 56.471 56.400 -0.467 0.000 0.876 43 E CB 0.475 29.974 29.700 -0.336 0.000 1.035 43 E HN 0.470 nan 8.360 nan 0.000 0.419 44 L N 2.372 123.101 121.223 -0.823 0.000 3.386 44 L HA 0.283 4.615 4.340 -0.013 0.000 0.307 44 L C 1.544 178.167 176.870 -0.411 0.000 1.235 44 L CA 0.069 54.639 54.840 -0.449 0.000 1.056 44 L CB 0.404 42.310 42.059 -0.254 0.000 1.453 44 L HN 0.575 nan 8.230 nan 0.000 0.615 45 A N 0.368 122.847 122.820 -0.568 0.000 1.917 45 A HA -0.221 4.092 4.320 -0.013 0.000 0.219 45 A C 2.244 179.770 177.584 -0.098 0.000 1.182 45 A CA 2.773 54.697 52.037 -0.188 0.000 0.633 45 A CB -0.615 18.288 19.000 -0.162 0.000 0.819 45 A HN 0.328 nan 8.150 nan 0.000 0.448 46 T N 0.256 114.737 114.554 -0.121 0.000 2.668 46 T HA -0.003 4.339 4.350 -0.013 0.000 0.262 46 T C -0.932 173.769 174.700 0.002 0.000 1.045 46 T CA 1.165 63.237 62.100 -0.046 0.000 1.152 46 T CB -1.081 67.760 68.868 -0.044 0.000 0.864 46 T HN 0.506 nan 8.240 nan 0.000 0.419 50 A N -0.486 122.415 122.820 0.136 0.000 1.858 50 A HA -0.003 4.310 4.320 -0.013 0.000 0.216 50 A C 1.974 179.684 177.584 0.211 0.000 1.190 50 A CA 2.134 54.262 52.037 0.152 0.000 0.617 50 A CB -0.898 18.195 19.000 0.156 0.000 0.827 50 A HN 1.092 nan 8.150 nan 0.000 0.443 51 Y N 0.734 121.125 120.300 0.152 0.000 2.114 51 Y HA -0.182 4.360 4.550 -0.013 0.000 0.284 51 Y C 2.525 178.489 175.900 0.107 0.000 1.143 51 Y CA 1.527 59.717 58.100 0.149 0.000 1.135 51 Y CB -0.791 37.831 38.460 0.269 0.000 0.980 51 Y HN 0.055 nan 8.280 nan 0.000 0.499 52 V N 0.225 120.162 119.914 0.037 0.000 2.250 52 V HA -0.401 3.711 4.120 -0.013 0.000 0.253 52 V C 2.638 178.699 176.094 -0.055 0.000 1.065 52 V CA 2.202 64.471 62.300 -0.052 0.000 1.039 52 V CB -1.685 30.155 31.823 0.028 0.000 0.647 52 V HN 0.638 nan 8.190 nan 0.000 0.446 53 G N -1.048 107.754 108.800 0.005 0.000 2.446 53 G HA2 -0.338 3.614 3.960 -0.013 0.000 0.217 53 G HA3 -0.338 3.614 3.960 -0.013 0.000 0.217 53 G C 1.520 176.413 174.900 -0.010 0.000 1.168 53 G CA 1.070 46.176 45.100 0.010 0.000 0.771 53 G HN 0.625 nan 8.290 nan 0.000 0.551 54 E N 0.171 120.361 120.200 -0.017 0.000 2.038 54 E HA -0.138 4.205 4.350 -0.013 0.000 0.195 54 E C 2.555 179.100 176.600 -0.092 0.000 1.000 54 E CA 0.997 57.380 56.400 -0.028 0.000 0.803 54 E CB -0.271 29.447 29.700 0.030 0.000 0.750 54 E HN 0.471 nan 8.360 nan 0.000 0.448 55 L N 0.161 121.255 121.223 -0.215 0.000 2.017 55 L HA -0.182 4.150 4.340 -0.013 0.000 0.208 55 L C 2.929 179.743 176.870 -0.093 0.000 1.073 55 L CA 1.441 56.157 54.840 -0.208 0.000 0.745 55 L CB -0.491 41.375 42.059 -0.323 0.000 0.894 55 L HN 0.109 nan 8.230 nan 0.000 0.432 56 R N 0.011 120.473 120.500 -0.063 0.000 2.091 56 R HA -0.160 4.172 4.340 -0.013 0.000 0.238 56 R C 2.444 178.759 176.300 0.026 0.000 1.136 56 R CA 1.425 57.525 56.100 -0.001 0.000 0.959 56 R CB -0.518 29.788 30.300 0.012 0.000 0.856 56 R HN 0.387 nan 8.270 nan 0.000 0.437 57 A N 1.010 123.839 122.820 0.014 0.000 1.898 57 A HA -0.199 4.113 4.320 -0.013 0.000 0.216 57 A C 2.046 179.654 177.584 0.040 0.000 1.181 57 A CA 1.118 53.173 52.037 0.030 0.000 0.620 57 A CB -0.350 18.664 19.000 0.023 0.000 0.819 57 A HN 0.325 nan 8.150 nan 0.000 0.442 58 Q N -1.095 118.718 119.800 0.021 0.000 2.061 58 Q HA -0.203 4.129 4.340 -0.013 0.000 0.204 58 Q C 2.086 178.133 176.000 0.080 0.000 0.984 58 Q CA 1.540 57.362 55.803 0.032 0.000 0.846 58 Q CB -0.374 28.355 28.738 -0.015 0.000 0.902 58 Q HN 0.545 nan 8.270 nan 0.000 0.421 59 L N 1.447 122.711 121.223 0.067 0.000 2.017 59 L HA -0.207 4.126 4.340 -0.013 0.000 0.208 59 L C 1.906 178.892 176.870 0.194 0.000 1.073 59 L CA 1.862 56.781 54.840 0.133 0.000 0.745 59 L CB -0.393 41.741 42.059 0.124 0.000 0.894 59 L HN 0.063 nan 8.230 nan 0.000 0.432 60 K N -1.192 119.293 120.400 0.142 0.000 2.063 60 K HA -0.132 4.181 4.320 -0.013 0.000 0.208 60 K C 1.980 178.641 176.600 0.103 0.000 1.048 60 K CA 1.605 57.964 56.287 0.119 0.000 0.928 60 K CB -0.552 31.998 32.500 0.084 0.000 0.713 60 K HN 0.278 nan 8.250 nan 0.000 0.442 61 V N 1.029 121.007 119.914 0.106 0.000 2.358 61 V HA -0.162 3.950 4.120 -0.013 0.000 0.246 61 V C 1.551 177.722 176.094 0.129 0.000 1.047 61 V CA 0.831 63.188 62.300 0.094 0.000 1.035 61 V CB -0.411 31.460 31.823 0.079 0.000 0.658 61 V HN 0.424 nan 8.190 nan 0.000 0.452 65 F N 2.710 122.475 119.950 -0.308 0.000 2.128 65 F HA 0.156 4.675 4.527 -0.012 0.000 0.295 65 F C 1.167 176.681 175.800 -0.478 0.000 1.100 65 F CA 1.570 59.322 58.000 -0.413 0.000 1.260 65 F CB 0.332 38.992 39.000 -0.566 0.000 1.009 65 F HN -0.026 nan 8.300 nan 0.000 0.476 66 Q N 0.920 120.214 119.800 -0.844 0.000 2.700 66 Q HA 0.247 4.579 4.340 -0.013 0.000 0.249 66 Q C -2.227 173.592 176.000 -0.302 0.000 1.033 66 Q CA -1.916 53.436 55.803 -0.752 0.000 0.804 66 Q CB 1.093 29.279 28.738 -0.922 0.000 1.164 66 Q HN 0.087 nan 8.270 nan 0.000 0.500 67 P HA -0.002 nan 4.420 nan 0.000 0.233 67 P C 0.608 177.920 177.300 0.020 0.000 1.167 67 P CA 0.653 63.713 63.100 -0.065 0.000 0.770 67 P CB 0.315 31.986 31.700 -0.048 0.000 0.837 68 A N -1.421 121.413 122.820 0.023 0.000 2.119 68 A HA -0.065 4.248 4.320 -0.013 0.000 0.216 68 A C 1.828 179.467 177.584 0.092 0.000 1.152 68 A CA 0.351 52.433 52.037 0.074 0.000 0.708 68 A CB -1.570 17.458 19.000 0.046 0.000 0.805 68 A HN 0.135 nan 8.150 nan 0.000 0.460 69 F N 1.070 121.002 119.950 -0.030 0.000 2.134 69 F HA -0.170 4.350 4.527 -0.012 0.000 0.299 69 F C 2.225 178.022 175.800 -0.004 0.000 1.097 69 F CA 2.048 60.093 58.000 0.076 0.000 1.264 69 F CB -0.020 39.121 39.000 0.235 0.000 1.001 69 F HN 0.252 nan 8.300 nan 0.000 0.479 70 R N -0.316 120.087 120.500 -0.161 0.000 2.148 70 R HA -0.113 4.219 4.340 -0.013 0.000 0.227 70 R C 1.667 177.516 176.300 -0.751 0.000 1.103 70 R CA 1.946 57.601 56.100 -0.742 0.000 0.983 70 R CB -0.858 28.859 30.300 -0.971 0.000 0.874 70 R HN 0.426 nan 8.270 nan 0.000 0.451 71 H N -1.619 117.349 119.070 -0.171 0.000 2.705 71 H HA 0.242 4.790 4.556 -0.013 0.000 0.269 71 H C 0.088 175.364 175.328 -0.087 0.000 0.998 71 H CA 0.123 56.093 56.048 -0.129 0.000 1.193 71 H CB 0.091 29.796 29.762 -0.095 0.000 1.485 71 H HN 0.058 nan 8.280 nan 0.000 0.521 72 S N 1.144 116.835 115.700 -0.015 0.000 2.552 72 S HA 0.057 4.519 4.470 -0.013 0.000 0.289 72 S C 1.156 175.739 174.600 -0.029 0.000 1.304 72 S CA -0.313 57.875 58.200 -0.021 0.000 1.063 72 S CB 0.220 63.389 63.200 -0.051 0.000 0.848 72 S HN 0.310 nan 8.310 nan 0.000 0.499 73 L N 5.157 126.372 121.223 -0.014 0.000 2.728 73 L HA 0.292 4.625 4.340 -0.013 0.000 0.238 73 L C -0.149 176.708 176.870 -0.021 0.000 1.143 73 L CA -0.332 54.499 54.840 -0.015 0.000 0.937 73 L CB 0.424 42.480 42.059 -0.005 0.000 1.225 73 L HN 0.553 nan 8.230 nan 0.000 0.507 74 V N -5.161 114.739 119.914 -0.023 0.000 3.102 74 V HA 0.679 4.792 4.120 -0.013 0.000 0.312 74 V C -2.740 173.338 176.094 -0.026 0.000 1.135 74 V CA -2.797 59.491 62.300 -0.021 0.000 1.022 74 V CB 1.414 33.231 31.823 -0.009 0.000 1.056 74 V HN -0.188 nan 8.190 nan 0.000 0.436 75 P HA 0.245 nan 4.420 nan 0.000 0.267 75 P C -0.757 176.552 177.300 0.015 0.000 1.200 75 P CA 0.186 63.278 63.100 -0.014 0.000 0.772 75 P CB 0.541 32.236 31.700 -0.008 0.000 0.855 76 V N 2.721 122.661 119.914 0.042 0.000 2.604 76 V HA 0.211 4.323 4.120 -0.013 0.000 0.305 76 V C 0.350 176.537 176.094 0.155 0.000 1.043 76 V CA -0.706 61.660 62.300 0.110 0.000 0.888 76 V CB 1.672 33.598 31.823 0.172 0.000 0.995 76 V HN 0.465 nan 8.190 nan 0.000 0.429 77 E N 2.713 123.001 120.200 0.148 0.000 2.299 77 E HA 0.347 4.689 4.350 -0.013 0.000 0.272 77 E C -0.511 176.217 176.600 0.214 0.000 1.043 77 E CA -0.089 56.400 56.400 0.148 0.000 0.895 77 E CB 1.592 31.361 29.700 0.114 0.000 1.011 77 E HN 0.609 nan 8.360 nan 0.000 0.432 78 V N 1.675 121.699 119.914 0.183 0.000 2.680 78 V HA 0.594 4.706 4.120 -0.013 0.000 0.309 78 V C -2.129 174.030 176.094 0.108 0.000 1.052 78 V CA -2.054 60.354 62.300 0.179 0.000 0.908 78 V CB 1.374 33.219 31.823 0.037 0.000 1.001 78 V HN 0.525 nan 8.190 nan 0.000 0.431 79 P HA 0.245 nan 4.420 nan 0.000 0.274 79 P C 0.561 177.873 177.300 0.021 0.000 1.246 79 P CA -0.227 62.938 63.100 0.109 0.000 0.795 79 P CB 1.268 33.088 31.700 0.199 0.000 1.006 80 E N 0.806 121.015 120.200 0.015 0.000 2.265 80 E HA -0.132 4.211 4.350 -0.013 0.000 0.196 80 E C 1.695 178.272 176.600 -0.039 0.000 0.996 80 E CA 1.362 57.749 56.400 -0.021 0.000 0.832 80 E CB -0.703 28.991 29.700 -0.009 0.000 0.756 80 E HN 0.705 nan 8.360 nan 0.000 0.491 81 G N 0.677 109.472 108.800 -0.007 0.000 2.744 81 G HA2 0.098 4.050 3.960 -0.013 0.000 0.211 81 G HA3 0.098 4.050 3.960 -0.013 0.000 0.211 81 G C 0.563 175.426 174.900 -0.061 0.000 1.143 81 G CA 0.284 45.377 45.100 -0.011 0.000 0.788 81 G HN 0.396 nan 8.290 nan 0.000 0.534 82 A N 1.055 123.763 122.820 -0.187 0.000 2.507 82 A HA 0.489 4.801 4.320 -0.013 0.000 0.235 82 A C -1.661 175.704 177.584 -0.365 0.000 1.070 82 A CA -0.788 50.925 52.037 -0.539 0.000 0.768 82 A CB 0.099 18.500 19.000 -0.998 0.000 1.011 82 A HN 0.195 nan 8.150 nan 0.000 0.502 83 P HA -0.013 nan 4.420 nan 0.000 0.269 83 P C 0.672 177.840 177.300 -0.220 0.000 1.211 83 P CA -0.007 62.963 63.100 -0.217 0.000 0.781 83 P CB 0.447 32.038 31.700 -0.181 0.000 0.877 84 E N 0.975 121.094 120.200 -0.136 0.000 2.077 84 E HA -0.169 4.173 4.350 -0.013 0.000 0.193 84 E C 1.675 178.204 176.600 -0.119 0.000 0.989 84 E CA 1.026 57.359 56.400 -0.112 0.000 0.800 84 E CB -0.149 29.513 29.700 -0.064 0.000 0.746 84 E HN 0.162 nan 8.360 nan 0.000 0.452 85 V N 0.201 120.042 119.914 -0.122 0.000 2.287 85 V HA -0.233 3.879 4.120 -0.013 0.000 0.248 85 V C 2.248 178.267 176.094 -0.124 0.000 1.053 85 V CA 1.826 64.056 62.300 -0.115 0.000 1.027 85 V CB -0.126 31.625 31.823 -0.120 0.000 0.646 85 V HN 0.216 nan 8.190 nan 0.000 0.447 86 V N 0.342 120.126 119.914 -0.216 0.000 2.261 86 V HA -0.279 3.834 4.120 -0.013 0.000 0.246 86 V C 2.663 178.666 176.094 -0.152 0.000 1.047 86 V CA 2.710 64.842 62.300 -0.281 0.000 1.015 86 V CB -0.858 30.434 31.823 -0.885 0.000 0.642 86 V HN 0.521 nan 8.190 nan 0.000 0.446 87 R N -0.640 119.731 120.500 -0.214 0.000 2.117 87 R HA -0.143 4.190 4.340 -0.013 0.000 0.243 87 R C 1.653 177.943 176.300 -0.016 0.000 1.143 87 R CA 1.016 57.050 56.100 -0.110 0.000 0.968 87 R CB -0.246 29.974 30.300 -0.132 0.000 0.863 87 R HN 0.349 nan 8.270 nan 0.000 0.444 91 H N 0.777 119.847 119.070 0.001 0.000 2.321 91 H HA 0.023 4.571 4.556 -0.012 0.000 0.300 91 H C 2.067 177.384 175.328 -0.017 0.000 1.087 91 H CA 3.182 59.225 56.048 -0.008 0.000 1.319 91 H CB -0.421 29.333 29.762 -0.013 0.000 1.379 91 H HN 0.447 nan 8.280 nan 0.000 0.501 92 G N -0.028 108.705 108.800 -0.112 0.000 2.446 92 G HA2 -0.284 3.669 3.960 -0.013 0.000 0.217 92 G HA3 -0.284 3.669 3.960 -0.013 0.000 0.217 92 G C 1.938 176.734 174.900 -0.174 0.000 1.168 92 G CA 1.177 46.174 45.100 -0.172 0.000 0.771 92 G HN 0.643 nan 8.290 nan 0.000 0.551 93 A N 0.625 123.373 122.820 -0.120 0.000 1.902 93 A HA -0.036 4.276 4.320 -0.013 0.000 0.217 93 A C 2.324 179.842 177.584 -0.111 0.000 1.181 93 A CA 1.926 53.897 52.037 -0.110 0.000 0.623 93 A CB -0.501 18.443 19.000 -0.094 0.000 0.818 93 A HN 0.374 nan 8.150 nan 0.000 0.443 94 R N -0.286 120.149 120.500 -0.107 0.000 2.105 94 R HA -0.104 4.228 4.340 -0.013 0.000 0.239 94 R C 1.903 178.131 176.300 -0.121 0.000 1.135 94 R CA 1.573 57.618 56.100 -0.091 0.000 0.967 94 R CB -0.467 29.798 30.300 -0.059 0.000 0.861 94 R HN 0.538 nan 8.270 nan 0.000 0.442 95 L N 0.348 121.451 121.223 -0.200 0.000 2.127 95 L HA -0.140 4.192 4.340 -0.013 0.000 0.211 95 L C 2.000 178.801 176.870 -0.115 0.000 1.089 95 L CA 1.204 55.941 54.840 -0.172 0.000 0.757 95 L CB -0.177 41.744 42.059 -0.230 0.000 0.899 95 L HN 0.258 nan 8.230 nan 0.000 0.434 96 V N -4.427 115.414 119.914 -0.122 0.000 3.528 96 V HA 0.492 4.605 4.120 -0.013 0.000 0.294 96 V C 1.130 177.178 176.094 -0.077 0.000 1.404 96 V CA 0.185 62.421 62.300 -0.107 0.000 1.065 96 V CB -0.144 31.576 31.823 -0.172 0.000 0.904 96 V HN 0.421 nan 8.190 nan 0.000 0.435 97 G N 0.917 109.676 108.800 -0.067 0.000 2.225 97 G HA2 -0.145 3.808 3.960 -0.013 0.000 0.264 97 G HA3 -0.145 3.808 3.960 -0.013 0.000 0.264 97 G C 0.027 174.900 174.900 -0.046 0.000 1.060 97 G CA 0.781 45.853 45.100 -0.046 0.000 0.833 97 G HN 1.731 nan 8.290 nan 0.000 0.498 98 V N -2.907 116.970 119.914 -0.061 0.000 3.240 98 V HA 1.047 5.160 4.120 -0.013 0.000 0.306 98 V C 1.015 177.073 176.094 -0.060 0.000 1.227 98 V CA -0.424 61.842 62.300 -0.056 0.000 1.047 98 V CB 1.368 33.152 31.823 -0.066 0.000 1.203 98 V HN 1.262 nan 8.190 nan 0.000 0.471 99 G N -0.922 107.842 108.800 -0.060 0.000 2.448 99 G HA2 0.553 4.505 3.960 -0.013 0.000 0.285 99 G HA3 0.553 4.505 3.960 -0.013 0.000 0.285 99 G C -1.864 172.964 174.900 -0.121 0.000 1.176 99 G CA -1.220 43.827 45.100 -0.087 0.000 0.852 99 G HN 0.641 nan 8.290 nan 0.000 0.530 100 P HA -0.174 nan 4.420 nan 0.000 0.217 100 P C 1.411 178.577 177.300 -0.223 0.000 1.151 100 P CA 1.076 64.006 63.100 -0.283 0.000 0.849 100 P CB 0.065 31.347 31.700 -0.697 0.000 0.787 101 F N -0.617 119.157 119.950 -0.293 0.000 2.502 101 F HA -0.017 4.502 4.527 -0.013 0.000 0.298 101 F C 2.200 177.946 175.800 -0.089 0.000 1.111 101 F CA 0.650 58.557 58.000 -0.155 0.000 1.445 101 F CB -0.520 38.396 39.000 -0.141 0.000 1.081 101 F HN -0.125 nan 8.300 nan 0.000 0.558 102 A N -0.480 122.343 122.820 0.005 0.000 2.225 102 A HA 0.129 4.442 4.320 -0.013 0.000 0.215 102 A C 1.935 179.477 177.584 -0.070 0.000 1.164 102 A CA 1.358 53.380 52.037 -0.025 0.000 0.710 102 A CB -0.791 18.185 19.000 -0.040 0.000 0.780 102 A HN 0.260 nan 8.150 nan 0.000 0.473 103 A N -1.502 121.249 122.820 -0.116 0.000 2.508 103 A HA 0.436 4.749 4.320 -0.013 0.000 0.257 103 A C 1.612 179.106 177.584 -0.150 0.000 1.226 103 A CA 0.632 52.599 52.037 -0.115 0.000 0.947 103 A CB -0.303 18.636 19.000 -0.101 0.000 1.079 103 A HN 0.530 nan 8.150 nan 0.000 0.531 104 V N 0.132 119.902 119.914 -0.239 0.000 2.343 104 V HA -0.184 3.929 4.120 -0.013 0.000 0.247 104 V C 2.543 178.543 176.094 -0.156 0.000 1.051 104 V CA 2.710 64.826 62.300 -0.306 0.000 1.036 104 V CB -0.390 31.079 31.823 -0.590 0.000 0.654 104 V HN 0.563 nan 8.190 nan 0.000 0.451 105 A N 0.036 122.799 122.820 -0.094 0.000 1.855 105 A HA 0.027 4.340 4.320 -0.013 0.000 0.215 105 A C 2.434 180.001 177.584 -0.028 0.000 1.191 105 A CA 1.759 53.770 52.037 -0.043 0.000 0.613 105 A CB -1.613 17.379 19.000 -0.014 0.000 0.829 105 A HN 0.674 nan 8.150 nan 0.000 0.442 106 G N -0.833 107.954 108.800 -0.022 0.000 2.505 106 G HA2 -0.257 3.696 3.960 -0.013 0.000 0.220 106 G HA3 -0.257 3.696 3.960 -0.013 0.000 0.220 106 G C 1.569 176.453 174.900 -0.027 0.000 1.145 106 G CA 1.848 46.949 45.100 0.001 0.000 0.761 106 G HN 0.447 nan 8.290 nan 0.000 0.571 107 T N 1.114 115.633 114.554 -0.059 0.000 2.777 107 T HA -0.005 4.338 4.350 -0.013 0.000 0.266 107 T C 2.384 177.040 174.700 -0.073 0.000 1.040 107 T CA 0.922 62.976 62.100 -0.076 0.000 1.141 107 T CB -0.121 68.695 68.868 -0.086 0.000 0.868 107 T HN 0.261 nan 8.240 nan 0.000 0.444 108 I N 1.297 121.828 120.570 -0.065 0.000 2.179 108 I HA -0.188 3.974 4.170 -0.013 0.000 0.242 108 I C 2.949 179.064 176.117 -0.004 0.000 1.088 108 I CA 1.143 62.414 61.300 -0.049 0.000 1.357 108 I CB -0.510 37.461 38.000 -0.048 0.000 1.051 108 I HN 0.204 nan 8.210 nan 0.000 0.409 109 A N -0.049 122.776 122.820 0.008 0.000 1.902 109 A HA -0.214 4.099 4.320 -0.013 0.000 0.217 109 A C 1.702 179.303 177.584 0.027 0.000 1.181 109 A CA 0.984 53.053 52.037 0.055 0.000 0.623 109 A CB -0.616 18.434 19.000 0.084 0.000 0.818 109 A HN 0.485 nan 8.150 nan 0.000 0.443 113 A N 0.354 123.341 122.820 0.277 0.000 1.873 113 A HA -0.180 4.133 4.320 -0.013 0.000 0.215 113 A C 1.809 179.520 177.584 0.212 0.000 1.186 113 A CA 2.227 54.456 52.037 0.320 0.000 0.616 113 A CB -0.378 18.910 19.000 0.481 0.000 0.823 113 A HN 0.648 nan 8.150 nan 0.000 0.442 114 E N -1.002 119.295 120.200 0.162 0.000 2.110 114 E HA -0.232 4.110 4.350 -0.013 0.000 0.193 114 E C 2.273 178.798 176.600 -0.125 0.000 0.988 114 E CA 1.295 57.715 56.400 0.035 0.000 0.804 114 E CB -0.098 29.628 29.700 0.043 0.000 0.745 114 E HN 0.453 nan 8.360 nan 0.000 0.458 115 R N 0.145 120.542 120.500 -0.171 0.000 2.090 115 R HA -0.075 4.257 4.340 -0.013 0.000 0.228 115 R C 1.201 177.091 176.300 -0.683 0.000 1.110 115 R CA 1.323 57.100 56.100 -0.538 0.000 0.973 115 R CB -0.157 29.578 30.300 -0.943 0.000 0.869 115 R HN 0.099 nan 8.270 nan 0.000 0.440 116 F N -1.304 118.576 119.950 -0.116 0.000 2.678 116 F HA 0.234 4.754 4.527 -0.013 0.000 0.305 116 F C 1.679 177.417 175.800 -0.104 0.000 1.090 116 F CA -0.134 57.817 58.000 -0.082 0.000 1.272 116 F CB 0.113 39.110 39.000 -0.006 0.000 1.060 116 F HN -0.163 nan 8.300 nan 0.000 0.576 117 V N 0.473 120.334 119.914 -0.088 0.000 2.287 117 V HA -0.300 3.813 4.120 -0.013 0.000 0.248 117 V C 2.052 178.052 176.094 -0.157 0.000 1.053 117 V CA 2.453 64.601 62.300 -0.253 0.000 1.027 117 V CB -0.184 31.155 31.823 -0.806 0.000 0.646 117 V HN 0.184 nan 8.190 nan 0.000 0.447 118 D N -0.056 120.256 120.400 -0.148 0.000 2.172 118 D HA -0.149 4.483 4.640 -0.013 0.000 0.196 118 D C 1.832 178.106 176.300 -0.043 0.000 0.999 118 D CA 2.083 56.024 54.000 -0.099 0.000 0.856 118 D CB -0.246 40.489 40.800 -0.108 0.000 0.934 118 D HN 0.613 nan 8.370 nan 0.000 0.453 119 V N -3.010 116.902 119.914 -0.003 0.000 3.647 119 V HA 0.273 4.385 4.120 -0.013 0.000 0.279 119 V C 0.516 176.638 176.094 0.047 0.000 1.314 119 V CA 0.243 62.562 62.300 0.032 0.000 1.125 119 V CB 0.496 32.360 31.823 0.068 0.000 0.907 119 V HN 0.022 nan 8.190 nan 0.000 0.434 120 S N 0.707 116.429 115.700 0.038 0.000 2.413 120 S HA 0.492 4.954 4.470 -0.013 0.000 0.170 120 S C -2.168 172.446 174.600 0.023 0.000 1.294 120 S CA -0.426 57.803 58.200 0.049 0.000 1.201 120 S CB 1.374 64.628 63.200 0.090 0.000 1.328 120 S HN 0.287 nan 8.310 nan 0.000 0.418 121 P HA -0.006 nan 4.420 nan 0.000 0.223 121 P C -0.211 177.129 177.300 0.068 0.000 1.144 121 P CA 0.975 64.083 63.100 0.013 0.000 0.783 121 P CB 0.158 31.868 31.700 0.017 0.000 0.771 122 E N 0.253 120.495 120.200 0.070 0.000 2.129 122 E HA 0.481 4.824 4.350 -0.013 0.000 0.268 122 E C -0.774 175.883 176.600 0.095 0.000 0.900 122 E CA -0.674 55.778 56.400 0.086 0.000 0.755 122 E CB 1.751 31.485 29.700 0.058 0.000 1.117 122 E HN -0.085 nan 8.360 nan 0.000 0.410 123 L N 4.072 125.374 121.223 0.133 0.000 2.614 123 L HA 0.429 4.762 4.340 -0.013 0.000 0.264 123 L C -1.851 175.108 176.870 0.148 0.000 0.940 123 L CA -0.194 54.730 54.840 0.141 0.000 0.903 123 L CB 1.336 43.501 42.059 0.177 0.000 1.306 123 L HN 0.453 nan 8.230 nan 0.000 0.410 124 I N 5.601 126.213 120.570 0.069 0.000 2.389 124 I HA 0.557 4.720 4.170 -0.013 0.000 0.288 124 I C -0.724 175.410 176.117 0.029 0.000 0.999 124 I CA -0.933 60.394 61.300 0.046 0.000 1.129 124 I CB 1.968 39.964 38.000 -0.008 0.000 1.288 124 I HN 0.234 nan 8.210 nan 0.000 0.444 125 V N 5.787 125.755 119.914 0.090 0.000 2.357 125 V HA 0.333 4.445 4.120 -0.013 0.000 0.284 125 V C -0.026 176.101 176.094 0.055 0.000 1.018 125 V CA -0.571 61.768 62.300 0.065 0.000 0.841 125 V CB 1.483 33.384 31.823 0.130 0.000 0.991 125 V HN 0.738 nan 8.190 nan 0.000 0.437 126 E N 4.507 124.709 120.200 0.003 0.000 2.145 126 E HA 0.374 4.716 4.350 -0.013 0.000 0.270 126 E C -1.066 175.536 176.600 0.003 0.000 0.906 126 E CA -0.616 55.786 56.400 0.003 0.000 0.761 126 E CB 1.302 30.990 29.700 -0.020 0.000 1.116 126 E HN 0.631 nan 8.360 nan 0.000 0.408 127 N N 3.582 122.292 118.700 0.016 0.000 2.623 127 N HA 0.302 5.034 4.740 -0.013 0.000 0.256 127 N C 0.143 175.659 175.510 0.011 0.000 1.045 127 N CA 0.833 53.891 53.050 0.013 0.000 0.863 127 N CB 1.117 39.615 38.487 0.018 0.000 1.182 127 N HN 0.862 nan 8.380 nan 0.000 0.523 128 G N 3.001 111.806 108.800 0.008 0.000 2.622 128 G HA2 -0.334 3.618 3.960 -0.013 0.000 0.307 128 G HA3 -0.334 3.618 3.960 -0.013 0.000 0.307 128 G C 0.930 175.833 174.900 0.005 0.000 1.226 128 G CA 0.296 45.401 45.100 0.008 0.000 0.997 128 G HN 0.795 nan 8.290 nan 0.000 0.551 129 G N 0.241 109.045 108.800 0.008 0.000 2.848 129 G HA2 0.339 4.291 3.960 -0.013 0.000 0.208 129 G HA3 0.339 4.291 3.960 -0.013 0.000 0.208 129 G C 0.139 175.045 174.900 0.010 0.000 1.152 129 G CA 1.248 46.352 45.100 0.007 0.000 0.789 129 G HN 0.671 nan 8.290 nan 0.000 0.531 130 D N -0.169 120.241 120.400 0.016 0.000 2.168 130 D HA 0.519 5.152 4.640 -0.013 0.000 0.246 130 D C -0.720 175.604 176.300 0.039 0.000 1.050 130 D CA -0.228 53.789 54.000 0.028 0.000 0.857 130 D CB 2.710 43.529 40.800 0.030 0.000 1.169 130 D HN 0.038 nan 8.370 nan 0.000 0.453 131 L N 2.311 123.563 121.223 0.048 0.000 2.436 131 L HA 0.443 4.775 4.340 -0.013 0.000 0.268 131 L C -1.871 175.047 176.870 0.080 0.000 0.974 131 L CA -0.828 54.039 54.840 0.045 0.000 0.826 131 L CB 1.837 43.892 42.059 -0.007 0.000 1.291 131 L HN 0.269 nan 8.230 nan 0.000 0.406 132 Y N 4.595 124.891 120.300 -0.007 0.000 2.393 132 Y HA 0.712 5.254 4.550 -0.013 0.000 0.341 132 Y C -1.195 174.701 175.900 -0.008 0.000 0.988 132 Y CA -0.544 57.549 58.100 -0.013 0.000 1.078 132 Y CB 2.048 40.519 38.460 0.019 0.000 1.203 132 Y HN 0.570 nan 8.280 nan 0.000 0.453 133 L N 5.613 126.536 121.223 -0.499 0.000 2.436 133 L HA 0.569 4.902 4.340 -0.013 0.000 0.268 133 L C -2.390 174.291 176.870 -0.314 0.000 0.974 133 L CA -0.551 54.145 54.840 -0.239 0.000 0.826 133 L CB 1.288 43.215 42.059 -0.219 0.000 1.291 133 L HN 0.579 nan 8.230 nan 0.000 0.406 134 Y N 3.386 123.681 120.300 -0.008 0.000 2.364 134 Y HA 0.796 5.339 4.550 -0.012 0.000 0.340 134 Y C 0.276 176.178 175.900 0.003 0.000 0.975 134 Y CA -0.039 58.074 58.100 0.021 0.000 1.089 134 Y CB 2.277 40.787 38.460 0.083 0.000 1.192 134 Y HN 0.760 nan 8.280 nan 0.000 0.454 135 S N 1.696 117.478 115.700 0.138 0.000 2.597 135 S HA 0.314 4.776 4.470 -0.013 0.000 0.274 135 S C -0.612 174.023 174.600 0.057 0.000 1.132 135 S CA -0.651 57.597 58.200 0.079 0.000 0.835 135 S CB 1.335 64.553 63.200 0.030 0.000 1.092 135 S HN 0.771 nan 8.310 nan 0.000 0.457 136 E N 0.377 120.603 120.200 0.044 0.000 2.562 136 E HA 0.229 4.571 4.350 -0.013 0.000 0.214 136 E C 0.338 176.947 176.600 0.016 0.000 0.979 136 E CA -0.169 56.249 56.400 0.031 0.000 1.002 136 E CB 0.626 30.347 29.700 0.035 0.000 1.048 136 E HN 0.588 nan 8.360 nan 0.000 0.488 137 R N -0.094 120.412 120.500 0.011 0.000 2.856 137 R HA 0.439 4.772 4.340 -0.013 0.000 0.258 137 R C -0.836 175.459 176.300 -0.008 0.000 1.066 137 R CA -0.929 55.172 56.100 0.002 0.000 1.045 137 R CB 0.603 30.905 30.300 0.003 0.000 1.178 137 R HN -0.303 nan 8.270 nan 0.000 0.499 138 D N 1.203 121.595 120.400 -0.012 0.000 2.533 138 D HA 0.054 4.686 4.640 -0.013 0.000 0.236 138 D C -0.370 175.917 176.300 -0.022 0.000 1.137 138 D CA 0.680 54.668 54.000 -0.020 0.000 0.867 138 D CB 0.502 41.291 40.800 -0.018 0.000 1.170 138 D HN 0.230 nan 8.370 nan 0.000 0.474 139 R N 1.435 121.917 120.500 -0.031 0.000 2.686 139 R HA 0.513 4.846 4.340 -0.013 0.000 0.283 139 R C -1.281 174.995 176.300 -0.040 0.000 0.978 139 R CA -0.937 55.142 56.100 -0.034 0.000 0.897 139 R CB 2.017 32.293 30.300 -0.040 0.000 1.192 139 R HN 0.144 nan 8.270 nan 0.000 0.457 140 V N 3.259 123.150 119.914 -0.038 0.000 2.293 140 V HA 0.213 4.325 4.120 -0.013 0.000 0.275 140 V C 0.019 176.085 176.094 -0.047 0.000 1.021 140 V CA -0.772 61.503 62.300 -0.042 0.000 0.815 140 V CB 1.658 33.459 31.823 -0.036 0.000 1.025 140 V HN 0.409 nan 8.190 nan 0.000 0.448 141 V N 4.729 124.609 119.914 -0.056 0.000 2.408 141 V HA 0.418 4.531 4.120 -0.013 0.000 0.267 141 V C 1.208 177.264 176.094 -0.064 0.000 1.047 141 V CA -0.160 62.105 62.300 -0.059 0.000 0.937 141 V CB 1.110 32.893 31.823 -0.068 0.000 0.999 141 V HN 0.878 nan 8.190 nan 0.000 0.472 142 G N 3.874 112.639 108.800 -0.059 0.000 2.441 142 G HA2 0.405 4.358 3.960 -0.013 0.000 0.243 142 G HA3 0.405 4.358 3.960 -0.013 0.000 0.243 142 G C 0.552 175.405 174.900 -0.078 0.000 1.281 142 G CA 0.053 45.114 45.100 -0.066 0.000 0.854 142 G HN 0.964 nan 8.290 nan 0.000 0.560 143 I N -1.271 119.235 120.570 -0.106 0.000 4.770 143 I HA 0.500 4.662 4.170 -0.013 0.000 0.327 143 I C 0.058 176.099 176.117 -0.127 0.000 1.271 143 I CA -0.108 61.116 61.300 -0.127 0.000 1.320 143 I CB 0.262 38.144 38.000 -0.197 0.000 1.319 143 I HN 0.242 nan 8.210 nan 0.000 0.462 144 L N 1.418 122.564 121.223 -0.129 0.000 2.415 144 L HA 0.666 4.999 4.340 -0.013 0.000 0.256 144 L C -2.757 174.075 176.870 -0.063 0.000 1.010 144 L CA -1.732 53.051 54.840 -0.095 0.000 0.826 144 L CB 2.596 44.581 42.059 -0.124 0.000 1.405 144 L HN -0.181 nan 8.230 nan 0.000 0.410 145 P HA 0.320 nan 4.420 nan 0.000 0.281 145 P C -0.826 176.466 177.300 -0.015 0.000 1.264 145 P CA -0.257 62.830 63.100 -0.022 0.000 0.824 145 P CB 1.702 33.397 31.700 -0.009 0.000 1.092 146 D N -1.934 118.460 120.400 -0.009 0.000 2.448 146 D HA 0.167 4.800 4.640 -0.013 0.000 0.256 146 D C -1.627 174.675 176.300 0.004 0.000 1.108 146 D CA -0.304 53.697 54.000 0.001 0.000 0.848 146 D CB -1.297 39.505 40.800 0.003 0.000 1.281 146 D HN 0.170 nan 8.370 nan 0.000 0.509 147 P HA -0.096 nan 4.420 nan 0.000 0.247 147 P C 0.523 177.825 177.300 0.003 0.000 1.073 147 P CA 1.406 64.507 63.100 0.001 0.000 0.773 147 P CB -0.092 31.609 31.700 0.001 0.000 0.653 148 A N 2.464 125.286 122.820 0.003 0.000 1.888 148 A HA -0.299 4.013 4.320 -0.013 0.000 0.344 148 A C 0.647 178.230 177.584 -0.001 0.000 1.767 148 A CA 1.920 53.958 52.037 0.001 0.000 1.063 148 A CB -1.964 17.036 19.000 0.000 0.000 1.470 148 A HN 0.652 nan 8.150 nan 0.000 0.706 149 S N -1.363 114.335 115.700 -0.003 0.000 2.595 149 S HA 0.602 5.065 4.470 -0.013 0.000 0.281 149 S C 1.095 175.692 174.600 -0.005 0.000 1.117 149 S CA 0.248 58.445 58.200 -0.005 0.000 0.873 149 S CB 1.707 64.903 63.200 -0.007 0.000 1.108 149 S HN 1.787 nan 8.310 nan 0.000 0.477 150 G N 0.734 109.531 108.800 -0.005 0.000 2.442 150 G HA2 -0.095 3.858 3.960 -0.013 0.000 0.219 150 G HA3 -0.095 3.858 3.960 -0.013 0.000 0.219 150 G C 0.103 174.998 174.900 -0.008 0.000 1.141 150 G CA 0.874 45.971 45.100 -0.005 0.000 0.763 150 G HN 0.613 nan 8.290 nan 0.000 0.554 154 G N 2.960 111.711 108.800 -0.081 0.000 3.015 154 G HA2 0.878 4.830 3.960 -0.013 0.000 0.281 154 G HA3 0.878 4.830 3.960 -0.013 0.000 0.281 154 G C -1.866 172.985 174.900 -0.082 0.000 1.386 154 G CA -0.832 44.216 45.100 -0.087 0.000 0.959 154 G HN 0.503 nan 8.290 nan 0.000 0.522 155 I N 0.257 120.782 120.570 -0.076 0.000 2.378 155 I HA 0.332 4.495 4.170 -0.013 0.000 0.291 155 I C -0.179 175.904 176.117 -0.057 0.000 0.992 155 I CA -0.587 60.676 61.300 -0.062 0.000 1.154 155 I CB 1.882 39.846 38.000 -0.060 0.000 1.315 155 I HN 0.418 nan 8.210 nan 0.000 0.448 156 L N 8.307 129.500 121.223 -0.050 0.000 2.410 156 L HA 0.450 4.783 4.340 -0.013 0.000 0.273 156 L C -0.658 176.179 176.870 -0.055 0.000 1.152 156 L CA 0.261 55.072 54.840 -0.048 0.000 0.855 156 L CB 0.752 42.786 42.059 -0.041 0.000 1.129 156 L HN 0.373 nan 8.230 nan 0.000 0.463 157 V N 6.094 125.974 119.914 -0.057 0.000 2.313 157 V HA 0.454 4.566 4.120 -0.013 0.000 0.278 157 V C 0.457 176.520 176.094 -0.052 0.000 1.017 157 V CA -0.653 61.608 62.300 -0.065 0.000 0.823 157 V CB 0.652 32.424 31.823 -0.084 0.000 1.010 157 V HN 0.745 nan 8.190 nan 0.000 0.443 158 R N 3.000 123.471 120.500 -0.048 0.000 2.491 158 R HA 0.487 4.819 4.340 -0.013 0.000 0.283 158 R C 0.760 177.041 176.300 -0.032 0.000 1.072 158 R CA -0.063 56.015 56.100 -0.037 0.000 1.048 158 R CB 0.733 31.011 30.300 -0.036 0.000 0.983 158 R HN 0.882 nan 8.270 nan 0.000 0.450 159 A N 2.232 125.039 122.820 -0.022 0.000 2.592 159 A HA 0.179 4.491 4.320 -0.013 0.000 0.250 159 A C 1.385 178.962 177.584 -0.012 0.000 1.017 159 A CA 1.087 53.116 52.037 -0.014 0.000 0.794 159 A CB -0.721 18.275 19.000 -0.007 0.000 0.917 159 A HN 1.009 nan 8.150 nan 0.000 0.515 160 G N 1.772 110.567 108.800 -0.009 0.000 2.176 160 G HA2 -0.282 3.671 3.960 -0.013 0.000 0.253 160 G HA3 -0.282 3.671 3.960 -0.013 0.000 0.253 160 G C 0.980 175.870 174.900 -0.017 0.000 0.979 160 G CA 1.207 46.304 45.100 -0.004 0.000 0.641 160 G HN 2.071 nan 8.290 nan 0.000 0.530 161 T N -1.972 112.562 114.554 -0.033 0.000 3.067 161 T HA 0.627 4.970 4.350 -0.013 0.000 0.257 161 T C 1.528 176.184 174.700 -0.074 0.000 1.105 161 T CA 1.480 63.552 62.100 -0.047 0.000 1.104 161 T CB 0.236 69.072 68.868 -0.053 0.000 0.925 161 T HN 1.640 nan 8.240 nan 0.000 0.498 162 A N 3.256 126.024 122.820 -0.087 0.000 2.346 162 A HA 0.567 4.879 4.320 -0.013 0.000 0.252 162 A C -1.929 175.586 177.584 -0.115 0.000 1.089 162 A CA -1.404 50.544 52.037 -0.148 0.000 0.797 162 A CB -0.319 18.596 19.000 -0.142 0.000 1.047 162 A HN 0.388 nan 8.150 nan 0.000 0.494 163 P HA 0.410 nan 4.420 nan 0.000 0.271 163 P C -0.732 176.296 177.300 -0.455 0.000 1.218 163 P CA 0.027 62.801 63.100 -0.544 0.000 0.780 163 P CB 1.185 32.368 31.700 -0.860 0.000 0.901 164 V N 0.807 120.271 119.914 -0.749 0.000 3.216 164 V HA 0.513 4.625 4.120 -0.013 0.000 0.302 164 V C -0.911 174.626 176.094 -0.930 0.000 1.286 164 V CA -0.575 61.366 62.300 -0.598 0.000 1.048 164 V CB 2.449 34.093 31.823 -0.300 0.000 1.081 164 V HN 0.720 nan 8.190 nan 0.000 0.442 165 S N 2.570 118.029 115.700 -0.402 0.000 2.537 165 S HA 0.876 5.339 4.470 -0.013 0.000 0.301 165 S C -1.412 173.138 174.600 -0.083 0.000 1.092 165 S CA -0.469 57.626 58.200 -0.175 0.000 1.048 165 S CB 1.314 64.617 63.200 0.171 0.000 1.053 165 S HN 0.552 nan 8.310 nan 0.000 0.501 166 L N 3.705 124.898 121.223 -0.049 0.000 2.406 166 L HA 0.507 4.839 4.340 -0.013 0.000 0.270 166 L C -1.131 175.747 176.870 0.012 0.000 0.982 166 L CA -0.171 54.659 54.840 -0.015 0.000 0.843 166 L CB 1.395 43.431 42.059 -0.039 0.000 1.225 166 L HN 0.684 nan 8.230 nan 0.000 0.412 167 C N 2.205 121.524 119.300 0.032 0.000 2.379 167 C HA 0.887 5.339 4.460 -0.013 0.000 0.323 167 C C 0.844 175.859 174.990 0.041 0.000 1.262 167 C CA -0.819 58.218 59.018 0.032 0.000 1.581 167 C CB 0.934 28.691 27.740 0.027 0.000 2.221 167 C HN 0.907 nan 8.230 nan 0.000 0.497 168 G N 1.244 110.064 108.800 0.033 0.000 2.441 168 G HA2 0.478 4.431 3.960 -0.013 0.000 0.334 168 G HA3 0.478 4.431 3.960 -0.013 0.000 0.334 168 G C 0.710 175.635 174.900 0.042 0.000 1.161 168 G CA 0.063 45.190 45.100 0.045 0.000 0.935 168 G HN 0.843 nan 8.290 nan 0.000 0.488 169 S N -0.808 114.928 115.700 0.060 0.000 2.425 169 S HA 0.161 4.623 4.470 -0.013 0.000 0.225 169 S C 1.143 175.764 174.600 0.036 0.000 1.024 169 S CA 0.814 59.045 58.200 0.052 0.000 0.951 169 S CB 0.112 63.359 63.200 0.079 0.000 0.796 169 S HN 0.650 nan 8.310 nan 0.000 0.498 170 S N -0.425 115.295 115.700 0.033 0.000 2.614 170 S HA 0.747 5.209 4.470 -0.013 0.000 0.288 170 S C 0.543 175.149 174.600 0.011 0.000 1.137 170 S CA -0.258 57.953 58.200 0.019 0.000 0.992 170 S CB 1.492 64.701 63.200 0.014 0.000 1.026 170 S HN 0.430 nan 8.310 nan 0.000 0.486 171 A N 4.946 127.770 122.820 0.006 0.000 1.840 171 A HA 0.349 4.662 4.320 -0.013 0.000 0.214 171 A C 0.870 178.449 177.584 -0.007 0.000 1.198 171 A CA 0.821 52.859 52.037 0.002 0.000 0.608 171 A CB 0.029 19.031 19.000 0.005 0.000 0.839 171 A HN 0.681 nan 8.150 nan 0.000 0.443 172 R N -1.445 119.047 120.500 -0.013 0.000 2.522 172 R HA 0.616 4.948 4.340 -0.013 0.000 0.283 172 R C -0.563 175.708 176.300 -0.048 0.000 1.074 172 R CA -0.238 55.846 56.100 -0.027 0.000 0.925 172 R CB 1.583 31.874 30.300 -0.015 0.000 1.205 172 R HN 0.407 nan 8.270 nan 0.000 0.436 173 I N -0.511 120.003 120.570 -0.093 0.000 3.739 173 I HA 0.252 4.414 4.170 -0.013 0.000 0.272 173 I C 0.772 176.701 176.117 -0.314 0.000 1.167 173 I CA 0.212 61.423 61.300 -0.148 0.000 1.386 173 I CB 1.214 39.137 38.000 -0.129 0.000 1.490 173 I HN 0.751 nan 8.210 nan 0.000 0.452 174 G N 1.397 109.890 108.800 -0.512 0.000 4.494 174 G HA2 0.277 4.229 3.960 -0.013 0.000 0.238 174 G HA3 0.277 4.229 3.960 -0.013 0.000 0.238 174 G C -1.235 173.552 174.900 -0.188 0.000 3.102 174 G CA -0.399 44.540 45.100 -0.268 0.000 0.616 174 G HN 0.396 nan 8.290 nan 0.000 0.237 175 H N -2.239 116.840 119.070 0.014 0.000 2.865 175 H HA 0.721 5.269 4.556 -0.012 0.000 0.362 175 H C 0.269 175.605 175.328 0.014 0.000 1.114 175 H CA -0.715 55.341 56.048 0.013 0.000 1.208 175 H CB 1.685 31.453 29.762 0.010 0.000 1.727 175 H HN -0.045 nan 8.280 nan 0.000 0.534 176 S N 2.640 118.438 115.700 0.165 0.000 2.671 176 S HA 0.108 4.571 4.470 -0.013 0.000 0.220 176 S C 0.357 174.999 174.600 0.069 0.000 0.951 176 S CA -0.484 57.788 58.200 0.119 0.000 0.932 176 S CB -0.862 62.384 63.200 0.077 0.000 0.777 176 S HN 0.653 nan 8.310 nan 0.000 0.508 177 L N 1.853 123.106 121.223 0.049 0.000 4.037 177 L HA -0.211 4.121 4.340 -0.013 0.000 0.495 177 L C 0.601 177.490 176.870 0.031 0.000 1.050 177 L CA 0.019 54.877 54.840 0.030 0.000 0.670 177 L CB -1.178 40.886 42.059 0.009 0.000 1.178 177 L HN 0.318 nan 8.230 nan 0.000 0.733 178 S N 0.742 116.466 115.700 0.040 0.000 3.012 178 S HA 0.623 5.086 4.470 -0.013 0.000 0.254 178 S C -0.431 174.200 174.600 0.053 0.000 1.030 178 S CA -0.727 57.495 58.200 0.036 0.000 1.053 178 S CB 0.857 64.078 63.200 0.035 0.000 1.286 178 S HN 0.298 nan 8.310 nan 0.000 0.633 179 L N 1.767 123.022 121.223 0.054 0.000 2.313 179 L HA 0.514 4.846 4.340 -0.013 0.000 0.282 179 L C 1.276 178.189 176.870 0.073 0.000 1.092 179 L CA 1.401 56.288 54.840 0.078 0.000 0.831 179 L CB 0.329 42.425 42.059 0.062 0.000 1.159 179 L HN 0.935 nan 8.230 nan 0.000 0.442 180 G N 3.018 111.873 108.800 0.092 0.000 2.322 180 G HA2 -0.363 3.590 3.960 -0.013 0.000 0.264 180 G HA3 -0.363 3.590 3.960 -0.013 0.000 0.264 180 G C 0.313 175.244 174.900 0.051 0.000 0.992 180 G CA 0.548 45.683 45.100 0.058 0.000 0.624 180 G HN 0.672 nan 8.290 nan 0.000 0.543 181 D N 0.809 121.243 120.400 0.057 0.000 2.347 181 D HA 0.555 5.188 4.640 -0.013 0.000 0.235 181 D C 0.542 176.873 176.300 0.052 0.000 1.149 181 D CA 1.479 55.509 54.000 0.049 0.000 0.850 181 D CB 0.283 41.111 40.800 0.046 0.000 1.061 181 D HN 1.441 nan 8.370 nan 0.000 0.487 182 G N 3.543 112.370 108.800 0.044 0.000 3.190 182 G HA2 -0.161 3.791 3.960 -0.013 0.000 0.686 182 G HA3 -0.161 3.791 3.960 -0.013 0.000 0.686 182 G C -0.347 174.582 174.900 0.048 0.000 1.033 182 G CA -0.804 44.319 45.100 0.038 0.000 0.797 182 G HN 0.565 nan 8.290 nan 0.000 0.567 183 D N 0.340 120.763 120.400 0.038 0.000 2.493 183 D HA 0.347 4.980 4.640 -0.013 0.000 0.240 183 D C -0.037 176.302 176.300 0.064 0.000 1.142 183 D CA 0.738 54.765 54.000 0.045 0.000 0.872 183 D CB 1.051 41.871 40.800 0.033 0.000 1.173 183 D HN 0.829 nan 8.370 nan 0.000 0.467 184 L N 2.904 124.183 121.223 0.093 0.000 2.676 184 L HA 0.470 4.802 4.340 -0.013 0.000 0.262 184 L C -1.725 175.249 176.870 0.174 0.000 0.932 184 L CA -0.370 54.547 54.840 0.129 0.000 0.932 184 L CB 1.586 43.736 42.059 0.152 0.000 1.355 184 L HN 0.338 nan 8.230 nan 0.000 0.421 185 A N 4.522 127.444 122.820 0.170 0.000 2.318 185 A HA 0.871 5.183 4.320 -0.013 0.000 0.324 185 A C -1.278 176.439 177.584 0.223 0.000 1.170 185 A CA -0.547 51.623 52.037 0.222 0.000 0.810 185 A CB 1.575 20.732 19.000 0.262 0.000 1.198 185 A HN 0.547 nan 8.150 nan 0.000 0.484 186 V N 3.006 123.079 119.914 0.265 0.000 2.448 186 V HA 0.507 4.619 4.120 -0.013 0.000 0.295 186 V C -0.456 175.768 176.094 0.217 0.000 1.025 186 V CA -0.506 61.910 62.300 0.193 0.000 0.859 186 V CB 1.535 33.437 31.823 0.131 0.000 0.988 186 V HN 0.649 nan 8.190 nan 0.000 0.431 187 V N 5.166 125.179 119.914 0.165 0.000 2.487 187 V HA 0.549 4.662 4.120 -0.013 0.000 0.298 187 V C -0.017 176.145 176.094 0.113 0.000 1.028 187 V CA -0.765 61.643 62.300 0.180 0.000 0.860 187 V CB 1.916 33.824 31.823 0.142 0.000 0.991 187 V HN 0.862 nan 8.190 nan 0.000 0.427 188 R N 3.190 123.764 120.500 0.123 0.000 2.338 188 R HA 0.821 5.154 4.340 -0.013 0.000 0.317 188 R C -0.656 175.690 176.300 0.078 0.000 0.968 188 R CA -0.070 56.070 56.100 0.067 0.000 0.849 188 R CB 1.450 31.774 30.300 0.040 0.000 1.128 188 R HN 0.932 nan 8.270 nan 0.000 0.448 189 A N 3.531 126.382 122.820 0.050 0.000 2.608 189 A HA 0.248 4.560 4.320 -0.013 0.000 0.292 189 A C -0.038 177.583 177.584 0.062 0.000 1.066 189 A CA -0.783 51.292 52.037 0.063 0.000 0.676 189 A CB 1.503 20.550 19.000 0.077 0.000 1.277 189 A HN 0.907 nan 8.150 nan 0.000 0.413 190 R N 0.308 120.850 120.500 0.070 0.000 2.073 190 R HA -0.109 4.223 4.340 -0.013 0.000 0.234 190 R C 0.169 176.584 176.300 0.192 0.000 1.134 190 R CA 1.857 58.022 56.100 0.108 0.000 0.952 190 R CB 0.022 30.369 30.300 0.079 0.000 0.850 190 R HN 0.750 nan 8.270 nan 0.000 0.433 191 D N -0.389 120.088 120.400 0.128 0.000 2.325 191 D HA 0.096 4.728 4.640 -0.013 0.000 0.251 191 D C 0.258 176.623 176.300 0.108 0.000 1.196 191 D CA 0.214 54.277 54.000 0.106 0.000 0.866 191 D CB 1.669 42.524 40.800 0.092 0.000 1.101 191 D HN 0.323 nan 8.370 nan 0.000 0.476 192 A N 3.137 126.023 122.820 0.110 0.000 2.067 192 A HA -0.063 4.249 4.320 -0.013 0.000 0.217 192 A C 2.166 179.766 177.584 0.027 0.000 1.156 192 A CA 0.829 52.931 52.037 0.108 0.000 0.683 192 A CB -0.117 18.961 19.000 0.129 0.000 0.808 192 A HN 0.562 nan 8.150 nan 0.000 0.455 193 S N -0.053 115.648 115.700 0.001 0.000 2.356 193 S HA -0.125 4.337 4.470 -0.013 0.000 0.223 193 S C 1.862 176.439 174.600 -0.038 0.000 1.032 193 S CA 1.255 59.441 58.200 -0.023 0.000 1.005 193 S CB -0.454 62.742 63.200 -0.008 0.000 0.867 193 S HN 0.570 nan 8.310 nan 0.000 0.449 194 L N 1.206 122.414 121.223 -0.024 0.000 1.989 194 L HA -0.191 4.142 4.340 -0.013 0.000 0.211 194 L C 2.669 179.501 176.870 -0.064 0.000 1.071 194 L CA 1.687 56.495 54.840 -0.054 0.000 0.749 194 L CB -0.761 41.287 42.059 -0.019 0.000 0.890 194 L HN 0.381 nan 8.230 nan 0.000 0.431 195 A N -0.605 122.206 122.820 -0.015 0.000 1.908 195 A HA -0.307 4.005 4.320 -0.013 0.000 0.218 195 A C 1.947 179.505 177.584 -0.044 0.000 1.181 195 A CA 2.183 54.215 52.037 -0.009 0.000 0.627 195 A CB -0.699 18.326 19.000 0.041 0.000 0.818 195 A HN 0.586 nan 8.150 nan 0.000 0.445 196 D N -0.517 119.860 120.400 -0.037 0.000 2.137 196 D HA 0.069 4.702 4.640 -0.013 0.000 0.202 196 D C 2.083 178.332 176.300 -0.085 0.000 0.970 196 D CA 1.399 55.372 54.000 -0.045 0.000 0.837 196 D CB -0.255 40.525 40.800 -0.032 0.000 0.981 196 D HN 0.295 nan 8.370 nan 0.000 0.475 197 A N 0.692 123.448 122.820 -0.107 0.000 1.902 197 A HA 0.041 4.354 4.320 -0.013 0.000 0.217 197 A C 2.379 179.830 177.584 -0.221 0.000 1.181 197 A CA 2.220 54.174 52.037 -0.138 0.000 0.623 197 A CB -0.957 17.963 19.000 -0.133 0.000 0.818 197 A HN 0.292 nan 8.150 nan 0.000 0.443 198 A N -0.205 122.433 122.820 -0.304 0.000 1.933 198 A HA 0.185 4.497 4.320 -0.013 0.000 0.218 198 A C 2.464 179.614 177.584 -0.724 0.000 1.175 198 A CA 1.951 53.607 52.037 -0.636 0.000 0.628 198 A CB -0.902 17.726 19.000 -0.620 0.000 0.814 198 A HN 1.023 nan 8.150 nan 0.000 0.444 199 A N -0.846 121.794 122.820 -0.299 0.000 1.902 199 A HA -0.065 4.247 4.320 -0.013 0.000 0.217 199 A C 2.295 179.847 177.584 -0.053 0.000 1.181 199 A CA 2.251 54.235 52.037 -0.088 0.000 0.623 199 A CB -1.261 17.736 19.000 -0.003 0.000 0.818 199 A HN 0.430 nan 8.150 nan 0.000 0.443 200 T N 0.586 115.089 114.554 -0.085 0.000 2.580 200 T HA -0.131 4.212 4.350 -0.013 0.000 0.265 200 T C 2.272 176.943 174.700 -0.049 0.000 1.063 200 T CA 2.086 64.156 62.100 -0.051 0.000 1.170 200 T CB -0.683 68.152 68.868 -0.055 0.000 0.863 200 T HN 0.632 nan 8.240 nan 0.000 0.418 201 A N 1.229 123.972 122.820 -0.128 0.000 1.892 201 A HA -0.084 4.228 4.320 -0.013 0.000 0.218 201 A C 2.045 179.685 177.584 0.093 0.000 1.188 201 A CA 1.662 53.653 52.037 -0.076 0.000 0.631 201 A CB -0.970 17.930 19.000 -0.165 0.000 0.822 201 A HN 0.434 nan 8.150 nan 0.000 0.447 202 F N 0.137 120.087 119.950 0.001 0.000 2.163 202 F HA 0.047 4.567 4.527 -0.012 0.000 0.297 202 F C 2.712 178.517 175.800 0.007 0.000 1.094 202 F CA 0.270 58.273 58.000 0.004 0.000 1.290 202 F CB -1.569 37.439 39.000 0.014 0.000 1.017 202 F HN 0.259 nan 8.300 nan 0.000 0.483 203 G N 0.206 109.128 108.800 0.203 0.000 2.469 203 G HA2 -0.251 3.702 3.960 -0.013 0.000 0.219 203 G HA3 -0.251 3.702 3.960 -0.013 0.000 0.219 203 G C 1.167 176.117 174.900 0.083 0.000 1.150 203 G CA 0.649 45.819 45.100 0.116 0.000 0.763 203 G HN 0.226 nan 8.290 nan 0.000 0.561 207 R N 0.461 120.968 120.500 0.010 0.000 2.437 207 R HA 0.373 4.705 4.340 -0.013 0.000 0.184 207 R C 0.156 176.459 176.300 0.005 0.000 0.850 207 R CA -0.222 55.884 56.100 0.009 0.000 1.073 207 R CB 0.731 31.036 30.300 0.009 0.000 1.336 207 R HN 0.348 nan 8.270 nan 0.000 0.640 208 R N 0.238 120.737 120.500 -0.001 0.000 2.787 208 R HA 0.504 4.837 4.340 -0.013 0.000 0.271 208 R C 0.576 176.870 176.300 -0.011 0.000 0.993 208 R CA 0.032 56.129 56.100 -0.004 0.000 0.993 208 R CB 1.239 31.535 30.300 -0.005 0.000 1.155 208 R HN 0.075 nan 8.270 nan 0.000 0.486 209 A N 1.636 124.450 122.820 -0.011 0.000 1.929 209 A HA -0.272 4.041 4.320 -0.013 0.000 0.221 209 A C 1.234 178.801 177.584 -0.028 0.000 1.211 209 A CA 2.395 54.421 52.037 -0.018 0.000 0.657 209 A CB -0.634 18.358 19.000 -0.014 0.000 0.827 209 A HN 0.851 nan 8.150 nan 0.000 0.462 210 D N -0.614 119.771 120.400 -0.026 0.000 2.349 210 D HA -0.042 4.591 4.640 -0.013 0.000 0.224 210 D C 0.498 176.774 176.300 -0.039 0.000 1.029 210 D CA 0.574 54.554 54.000 -0.032 0.000 0.879 210 D CB -0.513 40.272 40.800 -0.026 0.000 0.906 210 D HN 0.419 nan 8.370 nan 0.000 0.528 211 D N 1.119 121.498 120.400 -0.036 0.000 2.310 211 D HA -0.109 4.524 4.640 -0.013 0.000 0.212 211 D C 2.411 178.671 176.300 -0.066 0.000 0.965 211 D CA 0.595 54.570 54.000 -0.041 0.000 0.879 211 D CB 0.348 41.133 40.800 -0.025 0.000 0.921 211 D HN 0.289 nan 8.370 nan 0.000 0.510 212 V N -0.221 119.651 119.914 -0.071 0.000 2.407 212 V HA -0.174 3.939 4.120 -0.013 0.000 0.248 212 V C 2.338 178.361 176.094 -0.119 0.000 1.055 212 V CA 1.848 64.087 62.300 -0.101 0.000 1.049 212 V CB -0.958 30.800 31.823 -0.109 0.000 0.662 212 V HN 0.103 nan 8.190 nan 0.000 0.455 213 A N 0.547 123.310 122.820 -0.095 0.000 1.969 213 A HA 0.158 4.470 4.320 -0.013 0.000 0.218 213 A C 2.508 180.021 177.584 -0.119 0.000 1.169 213 A CA 2.081 54.061 52.037 -0.095 0.000 0.635 213 A CB -0.997 17.962 19.000 -0.068 0.000 0.810 213 A HN 1.018 nan 8.150 nan 0.000 0.445 214 A N -0.368 122.384 122.820 -0.113 0.000 1.908 214 A HA -0.035 4.277 4.320 -0.013 0.000 0.218 214 A C 2.227 179.687 177.584 -0.207 0.000 1.181 214 A CA 1.877 53.839 52.037 -0.125 0.000 0.627 214 A CB -0.941 18.008 19.000 -0.086 0.000 0.818 214 A HN 0.380 nan 8.150 nan 0.000 0.445 215 V N 0.589 120.346 119.914 -0.261 0.000 2.261 215 V HA -0.255 3.857 4.120 -0.013 0.000 0.246 215 V C 3.047 178.817 176.094 -0.539 0.000 1.047 215 V CA 2.554 64.552 62.300 -0.503 0.000 1.015 215 V CB -1.531 30.031 31.823 -0.435 0.000 0.642 215 V HN 0.847 nan 8.190 nan 0.000 0.446 216 T N -1.363 113.005 114.554 -0.311 0.000 2.821 216 T HA -0.229 4.114 4.350 -0.013 0.000 0.267 216 T C 1.758 176.274 174.700 -0.307 0.000 1.046 216 T CA 1.648 63.621 62.100 -0.213 0.000 1.139 216 T CB -0.313 68.516 68.868 -0.065 0.000 0.871 216 T HN 0.425 nan 8.240 nan 0.000 0.454 217 E N 1.730 121.771 120.200 -0.266 0.000 2.051 217 E HA -0.114 4.228 4.350 -0.013 0.000 0.192 217 E C 2.382 178.795 176.600 -0.312 0.000 0.991 217 E CA 1.300 57.537 56.400 -0.271 0.000 0.799 217 E CB -0.403 29.192 29.700 -0.176 0.000 0.748 217 E HN 0.489 nan 8.360 nan 0.000 0.449 218 R N 0.251 120.577 120.500 -0.290 0.000 2.092 218 R HA 0.065 4.398 4.340 -0.013 0.000 0.231 218 R C 2.080 178.248 176.300 -0.219 0.000 1.119 218 R CA 1.664 57.639 56.100 -0.209 0.000 0.970 218 R CB -0.857 29.371 30.300 -0.121 0.000 0.864 218 R HN 0.208 nan 8.270 nan 0.000 0.440 219 A N 0.408 123.003 122.820 -0.376 0.000 1.877 219 A HA -0.046 4.266 4.320 -0.013 0.000 0.216 219 A C 2.389 179.577 177.584 -0.660 0.000 1.186 219 A CA 1.749 53.633 52.037 -0.256 0.000 0.620 219 A CB -1.133 17.780 19.000 -0.144 0.000 0.822 219 A HN 0.484 nan 8.150 nan 0.000 0.443 220 A N -0.794 121.307 122.820 -1.199 0.000 1.978 220 A HA -0.215 4.098 4.320 -0.013 0.000 0.220 220 A C 2.056 179.270 177.584 -0.617 0.000 1.170 220 A CA 1.713 52.844 52.037 -1.508 0.000 0.636 220 A CB -0.507 17.685 19.000 -1.347 0.000 0.810 220 A HN 0.679 nan 8.150 nan 0.000 0.448 221 Q N -0.794 118.775 119.800 -0.384 0.000 2.297 221 Q HA 0.121 4.453 4.340 -0.013 0.000 0.204 221 Q C 1.241 177.170 176.000 -0.119 0.000 0.962 221 Q CA 0.744 56.431 55.803 -0.193 0.000 0.879 221 Q CB -0.095 28.563 28.738 -0.132 0.000 0.947 221 Q HN 0.661 nan 8.270 nan 0.000 0.462 222 L N -0.264 120.893 121.223 -0.111 0.000 2.628 222 L HA 0.232 4.565 4.340 -0.013 0.000 0.229 222 L C 1.893 178.774 176.870 0.020 0.000 1.137 222 L CA -0.221 54.609 54.840 -0.016 0.000 0.909 222 L CB -0.128 41.960 42.059 0.049 0.000 1.137 222 L HN 0.132 nan 8.230 nan 0.000 0.470 223 A N 0.782 123.599 122.820 -0.005 0.000 1.940 223 A HA -0.237 4.075 4.320 -0.013 0.000 0.219 223 A C 2.515 180.161 177.584 0.104 0.000 1.176 223 A CA 2.150 54.267 52.037 0.135 0.000 0.631 223 A CB -0.530 18.606 19.000 0.227 0.000 0.814 223 A HN 0.527 nan 8.150 nan 0.000 0.446 224 S N 0.295 116.029 115.700 0.056 0.000 2.442 224 S HA -0.113 4.350 4.470 -0.013 0.000 0.236 224 S C 1.490 176.119 174.600 0.050 0.000 1.007 224 S CA 1.309 59.538 58.200 0.049 0.000 0.965 224 S CB -0.771 62.446 63.200 0.029 0.000 0.773 224 S HN 0.956 nan 8.310 nan 0.000 0.504 225 I N -3.507 117.092 120.570 0.048 0.000 4.018 225 I HA 0.668 4.831 4.170 -0.013 0.000 0.337 225 I C 1.195 177.347 176.117 0.059 0.000 1.327 225 I CA 0.052 61.380 61.300 0.046 0.000 1.100 225 I CB 0.360 38.372 38.000 0.020 0.000 1.025 225 I HN 0.304 nan 8.210 nan 0.000 0.396 226 G N 1.603 110.450 108.800 0.078 0.000 2.198 226 G HA2 -0.064 3.889 3.960 -0.013 0.000 0.156 226 G HA3 -0.064 3.889 3.960 -0.013 0.000 0.156 226 G C -0.143 174.826 174.900 0.115 0.000 1.012 226 G CA -0.506 44.647 45.100 0.089 0.000 0.692 226 G HN 0.162 nan 8.290 nan 0.000 0.492 227 I N 1.848 122.507 120.570 0.148 0.000 2.452 227 I HA 0.245 4.408 4.170 -0.013 0.000 0.287 227 I C 1.187 177.499 176.117 0.325 0.000 1.079 227 I CA 0.244 61.677 61.300 0.223 0.000 1.387 227 I CB 0.745 38.896 38.000 0.252 0.000 1.404 227 I HN 0.298 nan 8.210 nan 0.000 0.522 228 E N 3.963 124.306 120.200 0.239 0.000 2.307 228 E HA 0.274 4.616 4.350 -0.013 0.000 0.195 228 E C 0.870 177.486 176.600 0.025 0.000 0.975 228 E CA 0.063 56.544 56.400 0.136 0.000 0.878 228 E CB 0.670 30.391 29.700 0.035 0.000 0.845 228 E HN 0.832 nan 8.360 nan 0.000 0.488 229 G N 0.222 109.126 108.800 0.174 0.000 2.523 229 G HA2 0.435 4.387 3.960 -0.013 0.000 0.291 229 G HA3 0.435 4.387 3.960 -0.013 0.000 0.291 229 G C -2.036 173.045 174.900 0.302 0.000 1.450 229 G CA -0.487 44.692 45.100 0.132 0.000 0.790 229 G HN 0.004 nan 8.290 nan 0.000 0.496 230 V N 0.013 120.119 119.914 0.320 0.000 2.971 230 V HA 0.810 4.922 4.120 -0.013 0.000 0.309 230 V C -1.905 174.321 176.094 0.220 0.000 1.130 230 V CA -0.961 61.506 62.300 0.278 0.000 0.964 230 V CB 2.007 33.972 31.823 0.236 0.000 1.029 230 V HN 1.078 nan 8.190 nan 0.000 0.427 231 Y N 5.300 125.654 120.300 0.090 0.000 2.341 231 Y HA 0.833 5.377 4.550 -0.011 0.000 0.338 231 Y C -0.203 175.727 175.900 0.051 0.000 0.965 231 Y CA -0.052 58.080 58.100 0.053 0.000 1.108 231 Y CB 1.732 40.214 38.460 0.036 0.000 1.180 231 Y HN 0.922 nan 8.280 nan 0.000 0.458 232 A N 6.925 129.495 122.820 -0.417 0.000 2.398 232 A HA 0.593 4.905 4.320 -0.013 0.000 0.301 232 A C -1.596 175.777 177.584 -0.352 0.000 1.041 232 A CA -0.814 51.092 52.037 -0.218 0.000 0.711 232 A CB 1.307 20.220 19.000 -0.145 0.000 1.240 232 A HN 0.789 nan 8.150 nan 0.000 0.420 233 Q N 0.155 119.885 119.800 -0.116 0.000 2.394 233 Q HA 0.784 5.116 4.340 -0.013 0.000 0.273 233 Q C -1.200 174.799 176.000 -0.003 0.000 1.089 233 Q CA -0.840 54.925 55.803 -0.062 0.000 0.812 233 Q CB 2.216 30.982 28.738 0.046 0.000 1.353 233 Q HN 0.954 nan 8.270 nan 0.000 0.438 234 C N 1.082 120.375 119.300 -0.012 0.000 3.094 234 C HA 0.615 5.068 4.460 -0.013 0.000 0.414 234 C C 0.764 175.753 174.990 -0.002 0.000 0.993 234 C CA 0.780 59.799 59.018 0.000 0.000 1.217 234 C CB 0.700 28.435 27.740 -0.008 0.000 1.603 234 C HN 1.365 nan 8.230 nan 0.000 0.564 235 G N 3.634 112.439 108.800 0.008 0.000 2.341 235 G HA2 0.192 4.145 3.960 -0.013 0.000 0.292 235 G HA3 0.192 4.145 3.960 -0.013 0.000 0.292 235 G C 1.442 176.344 174.900 0.004 0.000 1.021 235 G CA 1.643 46.747 45.100 0.007 0.000 0.905 235 G HN 2.915 nan 8.290 nan 0.000 0.508 236 G N -1.938 106.867 108.800 0.008 0.000 2.159 236 G HA2 -0.254 3.698 3.960 -0.013 0.000 0.256 236 G HA3 -0.254 3.698 3.960 -0.013 0.000 0.256 236 G C 0.419 175.317 174.900 -0.004 0.000 0.977 236 G CA 0.788 45.892 45.100 0.008 0.000 0.652 236 G HN 0.968 nan 8.290 nan 0.000 0.531 237 R N -0.408 120.081 120.500 -0.018 0.000 2.589 237 R HA 0.775 5.108 4.340 -0.013 0.000 0.293 237 R C -0.318 175.939 176.300 -0.072 0.000 0.963 237 R CA -0.651 55.426 56.100 -0.038 0.000 0.905 237 R CB 1.593 31.869 30.300 -0.041 0.000 1.144 237 R HN 0.274 nan 8.270 nan 0.000 0.459 238 I N 0.358 120.868 120.570 -0.100 0.000 2.533 238 I HA 0.433 4.596 4.170 -0.013 0.000 0.290 238 I C 0.066 176.063 176.117 -0.199 0.000 1.056 238 I CA -0.721 60.459 61.300 -0.201 0.000 1.057 238 I CB 2.535 40.436 38.000 -0.166 0.000 1.240 238 I HN 0.638 nan 8.210 nan 0.000 0.423 239 G N 6.443 115.078 108.800 -0.275 0.000 2.591 239 G HA2 0.842 4.795 3.960 -0.013 0.000 0.306 239 G HA3 0.842 4.795 3.960 -0.013 0.000 0.306 239 G C -1.250 173.522 174.900 -0.212 0.000 1.334 239 G CA -0.411 44.580 45.100 -0.182 0.000 0.981 239 G HN 0.443 nan 8.290 nan 0.000 0.491 240 I N 0.631 121.149 120.570 -0.087 0.000 2.582 240 I HA 0.555 4.718 4.170 -0.013 0.000 0.292 240 I C -1.276 174.893 176.117 0.088 0.000 1.066 240 I CA -0.704 60.588 61.300 -0.014 0.000 1.053 240 I CB 2.712 40.714 38.000 0.003 0.000 1.241 240 I HN 0.629 nan 8.210 nan 0.000 0.421 241 W N 5.995 127.271 121.300 -0.040 0.000 3.022 241 W HA 0.718 5.377 4.660 -0.003 0.000 0.335 241 W C 0.140 176.658 176.519 -0.001 0.000 1.133 241 W CA 0.326 57.653 57.345 -0.030 0.000 1.219 241 W CB 1.633 31.062 29.460 -0.051 0.000 1.409 241 W HN 0.902 nan 8.180 nan 0.000 0.507 242 G N 3.124 110.938 108.800 -1.642 0.000 2.568 242 G HA2 -0.189 3.764 3.960 -0.013 0.000 0.222 242 G HA3 -0.189 3.764 3.960 -0.013 0.000 0.222 242 G C -0.507 173.993 174.900 -0.667 0.000 1.321 242 G CA -0.035 44.079 45.100 -1.644 0.000 0.893 242 G HN 0.809 nan 8.290 nan 0.000 0.569 246 L N 2.636 123.853 121.223 -0.009 0.000 2.312 246 L HA 0.765 5.098 4.340 -0.013 0.000 0.281 246 L C -0.038 176.820 176.870 -0.020 0.000 1.070 246 L CA -0.654 54.178 54.840 -0.013 0.000 0.805 246 L CB 1.478 43.543 42.059 0.010 0.000 1.174 246 L HN 0.590 nan 8.230 nan 0.000 0.434 247 A N 3.716 126.518 122.820 -0.030 0.000 2.273 247 A HA 0.613 4.926 4.320 -0.013 0.000 0.315 247 A C -0.420 177.148 177.584 -0.026 0.000 1.256 247 A CA -0.462 51.560 52.037 -0.026 0.000 0.851 247 A CB 0.980 19.963 19.000 -0.029 0.000 1.172 247 A HN 0.440 nan 8.150 nan 0.000 0.508 248 V N 2.944 122.847 119.914 -0.018 0.000 2.218 248 V HA 0.537 4.649 4.120 -0.013 0.000 0.261 248 V C 0.882 176.968 176.094 -0.014 0.000 1.142 248 V CA 0.527 62.818 62.300 -0.016 0.000 0.965 248 V CB -1.295 30.522 31.823 -0.010 0.000 1.190 248 V HN 2.063 nan 8.190 nan 0.000 0.478 249 A N 0.000 122.810 122.820 -0.016 0.000 2.254 249 A HA 0.000 4.312 4.320 -0.013 0.000 0.244 249 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 249 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 249 A HN 0.000 nan 8.150 nan 0.000 0.486