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 2bcj_1_Q DATA FIRST_RESID 38 DATA SEQUENCE RELKLLLLGT GESGKSTFIK QMRIIHGSGY SDEDKRGFTK LVYQNIFTAM DATA SEQUENCE QAMIRAMDTL KIPYKYEHNK AHAQLVREVD VEKVSAFENP YVDAIKSLWN DATA SEQUENCE DPGIQECYDR RREYQLSDST KYYLNDLDRV ADPSYLPTQQ DVLRVRVPTT DATA SEQUENCE GIIEYPFDLQ SVIFRMVDVG GQRSERRKWI HCFENVTSIM FLVALSEYDQ DATA SEQUENCE VLVESDNENR MEESKALFRT IITYPWFQNS SVILFLNKKD LLEEKIMYSH DATA SEQUENCE LVDYFPEYDG PQRDAQAARE FILKMFVDLN PDSDKIIYSH FTCATDTENI DATA SEQUENCE RFVFAAVKDT ILQLNLK 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 38 R HA 0.000 nan 4.340 nan 0.000 0.208 38 R C 0.000 176.247 176.300 -0.088 0.000 0.893 38 R CA 0.000 56.062 56.100 -0.063 0.000 0.921 38 R CB 0.000 30.261 30.300 -0.065 0.000 0.687 39 E N 5.109 125.272 120.200 -0.062 0.000 2.250 39 E HA 0.627 4.980 4.350 0.005 0.000 0.269 39 E C -0.961 175.616 176.600 -0.040 0.000 1.018 39 E CA -0.849 55.516 56.400 -0.059 0.000 0.873 39 E CB 1.797 31.482 29.700 -0.026 0.000 1.134 39 E HN 0.356 nan 8.360 nan 0.000 0.403 40 L N 1.531 122.748 121.223 -0.009 0.000 2.438 40 L HA 0.417 4.760 4.340 0.005 0.000 0.270 40 L C -0.480 176.475 176.870 0.143 0.000 0.972 40 L CA -0.979 53.904 54.840 0.072 0.000 0.831 40 L CB 2.134 44.255 42.059 0.104 0.000 1.273 40 L HN 0.591 nan 8.230 nan 0.000 0.405 41 K N 3.981 124.446 120.400 0.107 0.000 2.312 41 K HA 0.597 4.920 4.320 0.005 0.000 0.287 41 K C -1.289 175.362 176.600 0.085 0.000 1.062 41 K CA -0.294 56.047 56.287 0.090 0.000 0.934 41 K CB 0.658 33.199 32.500 0.068 0.000 1.027 41 K HN 0.507 nan 8.250 nan 0.000 0.478 42 L N 6.209 127.475 121.223 0.072 0.000 2.381 42 L HA 0.417 4.760 4.340 0.005 0.000 0.274 42 L C -0.746 176.090 176.870 -0.057 0.000 0.988 42 L CA -0.931 53.917 54.840 0.013 0.000 0.824 42 L CB 1.629 43.715 42.059 0.044 0.000 1.263 42 L HN 0.494 nan 8.230 nan 0.000 0.410 43 L N 4.876 126.011 121.223 -0.146 0.000 2.265 43 L HA 0.431 4.774 4.340 0.005 0.000 0.289 43 L C -0.330 176.387 176.870 -0.256 0.000 1.033 43 L CA -0.527 54.182 54.840 -0.219 0.000 0.814 43 L CB 1.255 43.114 42.059 -0.333 0.000 1.203 43 L HN 0.459 nan 8.230 nan 0.000 0.423 44 L N 5.784 126.854 121.223 -0.255 0.000 2.312 44 L HA 0.374 4.717 4.340 0.005 0.000 0.287 44 L C -0.153 176.492 176.870 -0.375 0.000 1.091 44 L CA -0.008 54.642 54.840 -0.317 0.000 0.846 44 L CB 0.107 42.000 42.059 -0.276 0.000 1.219 44 L HN 0.483 nan 8.230 nan 0.000 0.439 45 L N 2.693 123.657 121.223 -0.431 0.000 2.334 45 L HA 0.967 5.309 4.340 0.005 0.000 0.270 45 L C 0.462 176.941 176.870 -0.652 0.000 1.018 45 L CA -0.668 53.833 54.840 -0.564 0.000 0.811 45 L CB 1.950 43.719 42.059 -0.484 0.000 1.271 45 L HN 0.657 nan 8.230 nan 0.000 0.443 46 G N -0.383 108.184 108.800 -0.389 0.000 2.340 46 G HA2 0.193 4.155 3.960 0.005 0.000 0.300 46 G HA3 0.193 4.155 3.960 0.005 0.000 0.300 46 G C -1.035 173.884 174.900 0.031 0.000 1.488 46 G CA -0.852 43.937 45.100 -0.518 0.000 0.878 46 G HN 0.418 nan 8.290 nan 0.000 0.618 47 T N 0.526 115.120 114.554 0.067 0.000 2.855 47 T HA 0.441 4.794 4.350 0.005 0.000 0.322 47 T C 1.493 176.248 174.700 0.092 0.000 1.088 47 T CA 0.813 62.994 62.100 0.134 0.000 1.104 47 T CB 0.587 69.557 68.868 0.169 0.000 0.996 47 T HN 1.431 nan 8.240 nan 0.000 0.549 48 G N 0.217 109.071 108.800 0.089 0.000 2.474 48 G HA2 0.173 4.136 3.960 0.005 0.000 0.233 48 G HA3 0.173 4.136 3.960 0.005 0.000 0.233 48 G C 0.286 175.221 174.900 0.057 0.000 1.278 48 G CA -0.439 44.705 45.100 0.073 0.000 0.861 48 G HN 0.875 nan 8.290 nan 0.000 0.567 49 E N -0.568 119.661 120.200 0.048 0.000 3.065 49 E HA -0.311 4.042 4.350 0.005 0.000 0.277 49 E C 1.595 178.211 176.600 0.026 0.000 1.008 49 E CA 0.852 57.273 56.400 0.035 0.000 0.864 49 E CB -1.683 28.038 29.700 0.035 0.000 1.439 49 E HN 0.685 nan 8.360 nan 0.000 0.445 50 S N -0.751 114.961 115.700 0.020 0.000 2.593 50 S HA 0.308 4.781 4.470 0.005 0.000 0.217 50 S C 1.422 176.022 174.600 -0.001 0.000 0.966 50 S CA 0.445 58.651 58.200 0.009 0.000 0.914 50 S CB 0.915 64.108 63.200 -0.012 0.000 0.776 50 S HN 0.946 nan 8.310 nan 0.000 0.523 51 G N 1.381 110.180 108.800 -0.002 0.000 2.167 51 G HA2 -0.204 3.758 3.960 0.005 0.000 0.194 51 G HA3 -0.204 3.758 3.960 0.005 0.000 0.194 51 G C 0.529 175.432 174.900 0.005 0.000 1.027 51 G CA 0.185 45.287 45.100 0.002 0.000 0.717 51 G HN 0.487 nan 8.290 nan 0.000 0.501 52 K N 0.176 120.560 120.400 -0.026 0.000 2.031 52 K HA 0.049 4.372 4.320 0.005 0.000 0.205 52 K C 2.543 179.139 176.600 -0.006 0.000 1.049 52 K CA 1.502 57.756 56.287 -0.055 0.000 0.939 52 K CB -0.181 32.276 32.500 -0.072 0.000 0.717 52 K HN 0.264 nan 8.250 nan 0.000 0.438 53 S N 0.606 116.306 115.700 0.001 0.000 2.428 53 S HA -0.073 4.400 4.470 0.005 0.000 0.230 53 S C 1.885 176.463 174.600 -0.037 0.000 1.014 53 S CA 1.372 59.566 58.200 -0.010 0.000 0.957 53 S CB -0.182 63.028 63.200 0.017 0.000 0.784 53 S HN 0.342 nan 8.310 nan 0.000 0.499 54 T N 1.318 115.851 114.554 -0.035 0.000 2.812 54 T HA 0.024 4.377 4.350 0.005 0.000 0.264 54 T C 1.412 176.050 174.700 -0.102 0.000 1.042 54 T CA 0.728 62.776 62.100 -0.085 0.000 1.140 54 T CB -0.426 68.386 68.868 -0.093 0.000 0.870 54 T HN 0.366 nan 8.240 nan 0.000 0.445 55 F N 1.578 121.410 119.950 -0.197 0.000 2.126 55 F HA -0.120 4.410 4.527 0.005 0.000 0.299 55 F C 2.018 177.660 175.800 -0.264 0.000 1.096 55 F CA 0.951 58.798 58.000 -0.256 0.000 1.255 55 F CB -0.203 38.612 39.000 -0.309 0.000 0.997 55 F HN 0.029 nan 8.300 nan 0.000 0.479 56 I N 0.414 120.995 120.570 0.018 0.000 2.179 56 I HA -0.299 3.874 4.170 0.005 0.000 0.242 56 I C 2.188 178.214 176.117 -0.152 0.000 1.088 56 I CA 1.586 62.854 61.300 -0.053 0.000 1.357 56 I CB -1.311 36.589 38.000 -0.167 0.000 1.051 56 I HN 0.169 nan 8.210 nan 0.000 0.409 57 K N 0.229 120.555 120.400 -0.124 0.000 2.152 57 K HA -0.201 4.122 4.320 0.005 0.000 0.206 57 K C 2.048 178.579 176.600 -0.114 0.000 1.048 57 K CA 1.015 57.279 56.287 -0.039 0.000 0.933 57 K CB -0.066 32.394 32.500 -0.067 0.000 0.721 57 K HN 0.412 nan 8.250 nan 0.000 0.447 58 Q N -0.161 119.474 119.800 -0.276 0.000 2.123 58 Q HA -0.014 4.329 4.340 0.005 0.000 0.199 58 Q C 2.122 177.845 176.000 -0.463 0.000 0.966 58 Q CA 0.908 56.491 55.803 -0.368 0.000 0.845 58 Q CB 0.007 28.444 28.738 -0.502 0.000 0.907 58 Q HN 0.353 nan 8.270 nan 0.000 0.439 59 M N 0.095 119.336 119.600 -0.598 0.000 2.159 59 M HA -0.144 4.339 4.480 0.005 0.000 0.263 59 M C 2.136 177.841 176.300 -0.992 0.000 1.063 59 M CA 1.336 56.123 55.300 -0.855 0.000 1.110 59 M CB -0.854 31.085 32.600 -1.102 0.000 1.374 59 M HN 0.157 nan 8.290 nan 0.000 0.411 60 R N 0.551 120.561 120.500 -0.817 0.000 2.092 60 R HA -0.076 4.267 4.340 0.005 0.000 0.231 60 R C 2.059 178.220 176.300 -0.231 0.000 1.119 60 R CA 1.159 57.015 56.100 -0.406 0.000 0.970 60 R CB -0.176 30.055 30.300 -0.115 0.000 0.864 60 R HN 0.295 nan 8.270 nan 0.000 0.440 61 I N 0.399 120.869 120.570 -0.166 0.000 2.202 61 I HA -0.278 3.895 4.170 0.005 0.000 0.242 61 I C 2.099 178.101 176.117 -0.192 0.000 1.091 61 I CA 1.338 62.582 61.300 -0.094 0.000 1.368 61 I CB -0.093 37.865 38.000 -0.070 0.000 1.058 61 I HN 0.204 nan 8.210 nan 0.000 0.410 62 I N -0.807 119.566 120.570 -0.328 0.000 2.333 62 I HA -0.207 3.966 4.170 0.005 0.000 0.246 62 I C 2.326 178.123 176.117 -0.533 0.000 1.106 62 I CA 1.119 62.140 61.300 -0.465 0.000 1.411 62 I CB -0.295 37.317 38.000 -0.647 0.000 1.082 62 I HN 0.280 nan 8.210 nan 0.000 0.420 63 H N -0.349 118.593 119.070 -0.214 0.000 2.338 63 H HA 0.280 4.839 4.556 0.005 0.000 0.291 63 H C 1.448 176.751 175.328 -0.043 0.000 0.989 63 H CA 0.716 56.695 56.048 -0.114 0.000 1.281 63 H CB -0.617 29.072 29.762 -0.122 0.000 1.484 63 H HN 0.201 nan 8.280 nan 0.000 0.576 64 G N 1.063 109.905 108.800 0.069 0.000 2.468 64 G HA2 0.074 4.036 3.960 0.005 0.000 0.264 64 G HA3 0.074 4.036 3.960 0.005 0.000 0.264 64 G C -0.069 174.871 174.900 0.066 0.000 1.460 64 G CA 0.119 45.340 45.100 0.201 0.000 1.060 64 G HN 0.351 nan 8.290 nan 0.000 0.543 65 S N -0.122 115.615 115.700 0.062 0.000 2.437 65 S HA 0.430 4.903 4.470 0.005 0.000 0.304 65 S C 0.839 175.379 174.600 -0.101 0.000 1.167 65 S CA -0.238 57.953 58.200 -0.015 0.000 1.106 65 S CB 0.263 63.453 63.200 -0.017 0.000 1.099 65 S HN 1.004 nan 8.310 nan 0.000 0.524 66 G N 2.218 110.974 108.800 -0.073 0.000 2.720 66 G HA2 0.144 4.106 3.960 0.005 0.000 0.237 66 G HA3 0.144 4.106 3.960 0.005 0.000 0.237 66 G C -0.575 174.271 174.900 -0.089 0.000 1.239 66 G CA -0.601 44.461 45.100 -0.064 0.000 0.847 66 G HN 0.769 nan 8.290 nan 0.000 0.593 67 Y N 0.798 121.091 120.300 -0.011 0.000 2.637 67 Y HA 0.232 4.785 4.550 0.004 0.000 0.350 67 Y C 1.405 177.314 175.900 0.016 0.000 1.069 67 Y CA 0.416 58.526 58.100 0.016 0.000 1.397 67 Y CB 0.481 38.940 38.460 -0.002 0.000 1.163 67 Y HN 0.471 nan 8.280 nan 0.000 0.527 68 S N 1.714 117.476 115.700 0.105 0.000 2.600 68 S HA -0.009 4.464 4.470 0.005 0.000 0.265 68 S C 1.089 175.747 174.600 0.096 0.000 1.325 68 S CA -0.724 57.520 58.200 0.074 0.000 1.002 68 S CB 0.577 63.799 63.200 0.037 0.000 0.921 68 S HN 0.708 nan 8.310 nan 0.000 0.554 69 D N 1.894 122.329 120.400 0.058 0.000 2.312 69 D HA -0.031 4.612 4.640 0.005 0.000 0.211 69 D C 1.491 177.814 176.300 0.038 0.000 0.964 69 D CA 0.821 54.847 54.000 0.043 0.000 0.877 69 D CB 0.118 40.931 40.800 0.022 0.000 0.924 69 D HN 0.672 nan 8.370 nan 0.000 0.515 70 E N 0.747 120.969 120.200 0.038 0.000 2.072 70 E HA -0.121 4.231 4.350 0.005 0.000 0.190 70 E C 1.395 178.017 176.600 0.037 0.000 0.982 70 E CA 0.726 57.142 56.400 0.026 0.000 0.803 70 E CB 0.149 29.858 29.700 0.016 0.000 0.755 70 E HN 0.213 nan 8.360 nan 0.000 0.453 71 D N 1.137 121.583 120.400 0.076 0.000 2.117 71 D HA -0.118 4.525 4.640 0.005 0.000 0.198 71 D C 1.638 178.068 176.300 0.218 0.000 0.982 71 D CA 0.937 55.012 54.000 0.125 0.000 0.828 71 D CB -0.193 40.727 40.800 0.201 0.000 0.967 71 D HN 0.050 nan 8.370 nan 0.000 0.464 72 K N 0.505 121.046 120.400 0.235 0.000 2.152 72 K HA -0.091 4.232 4.320 0.005 0.000 0.206 72 K C 2.173 178.845 176.600 0.120 0.000 1.048 72 K CA 0.849 57.267 56.287 0.218 0.000 0.933 72 K CB 0.019 32.567 32.500 0.080 0.000 0.721 72 K HN 0.078 nan 8.250 nan 0.000 0.447 73 R N -0.348 120.176 120.500 0.040 0.000 2.115 73 R HA -0.054 4.289 4.340 0.005 0.000 0.226 73 R C 2.444 178.720 176.300 -0.041 0.000 1.100 73 R CA 1.032 57.123 56.100 -0.015 0.000 0.980 73 R CB -0.372 29.921 30.300 -0.011 0.000 0.875 73 R HN 0.279 nan 8.270 nan 0.000 0.445 74 G N 0.437 109.183 108.800 -0.089 0.000 2.475 74 G HA2 -0.252 3.711 3.960 0.005 0.000 0.220 74 G HA3 -0.252 3.711 3.960 0.005 0.000 0.220 74 G C 1.017 175.712 174.900 -0.342 0.000 1.125 74 G CA 0.730 45.675 45.100 -0.258 0.000 0.755 74 G HN 0.247 nan 8.290 nan 0.000 0.565 75 F N 1.503 121.413 119.950 -0.067 0.000 2.664 75 F HA 0.051 4.581 4.527 0.004 0.000 0.296 75 F C 2.979 178.661 175.800 -0.196 0.000 1.125 75 F CA 1.063 59.000 58.000 -0.104 0.000 1.444 75 F CB -0.409 38.534 39.000 -0.095 0.000 1.114 75 F HN 0.143 nan 8.300 nan 0.000 0.576 76 T N -1.045 113.456 114.554 -0.090 0.000 2.653 76 T HA -0.306 4.046 4.350 0.005 0.000 0.268 76 T C 1.870 176.148 174.700 -0.703 0.000 1.035 76 T CA 1.672 63.575 62.100 -0.327 0.000 1.154 76 T CB -0.493 68.275 68.868 -0.167 0.000 0.862 76 T HN 0.267 nan 8.240 nan 0.000 0.441 77 K N 1.040 121.261 120.400 -0.299 0.000 2.057 77 K HA 0.100 4.423 4.320 0.005 0.000 0.207 77 K C 2.432 178.953 176.600 -0.132 0.000 1.049 77 K CA 1.378 57.595 56.287 -0.117 0.000 0.931 77 K CB -0.485 32.034 32.500 0.031 0.000 0.714 77 K HN 0.339 nan 8.250 nan 0.000 0.440 78 L N 0.703 121.857 121.223 -0.115 0.000 2.131 78 L HA -0.170 4.173 4.340 0.005 0.000 0.210 78 L C 2.313 179.090 176.870 -0.154 0.000 1.092 78 L CA 0.632 55.436 54.840 -0.060 0.000 0.759 78 L CB -0.438 41.641 42.059 0.033 0.000 0.903 78 L HN -0.010 nan 8.230 nan 0.000 0.435 79 V N -0.785 118.950 119.914 -0.298 0.000 2.261 79 V HA -0.319 3.803 4.120 0.005 0.000 0.246 79 V C 2.345 178.155 176.094 -0.475 0.000 1.047 79 V CA 1.881 63.879 62.300 -0.505 0.000 1.015 79 V CB -0.701 30.847 31.823 -0.459 0.000 0.642 79 V HN 0.289 nan 8.190 nan 0.000 0.446 80 Y N 0.783 120.950 120.300 -0.223 0.000 2.165 80 Y HA -0.243 4.310 4.550 0.005 0.000 0.286 80 Y C 2.639 178.515 175.900 -0.041 0.000 1.155 80 Y CA 1.227 59.192 58.100 -0.226 0.000 1.164 80 Y CB -1.194 37.294 38.460 0.047 0.000 0.978 80 Y HN 0.338 nan 8.280 nan 0.000 0.513 81 Q N -0.037 119.859 119.800 0.160 0.000 2.119 81 Q HA -0.169 4.174 4.340 0.005 0.000 0.201 81 Q C 1.947 177.991 176.000 0.074 0.000 0.972 81 Q CA 1.329 57.234 55.803 0.171 0.000 0.847 81 Q CB -0.383 28.408 28.738 0.089 0.000 0.903 81 Q HN 0.650 nan 8.270 nan 0.000 0.433 82 N N 0.446 119.109 118.700 -0.062 0.000 2.120 82 N HA -0.143 4.600 4.740 0.005 0.000 0.188 82 N C 1.823 177.264 175.510 -0.115 0.000 1.024 82 N CA 0.899 53.894 53.050 -0.091 0.000 0.852 82 N CB -0.082 38.301 38.487 -0.173 0.000 1.003 82 N HN 0.198 nan 8.380 nan 0.000 0.424 83 I N 0.214 120.635 120.570 -0.248 0.000 2.252 83 I HA -0.240 3.932 4.170 0.005 0.000 0.245 83 I C 1.584 177.572 176.117 -0.215 0.000 1.102 83 I CA 1.096 62.205 61.300 -0.317 0.000 1.385 83 I CB -0.202 37.449 38.000 -0.583 0.000 1.064 83 I HN 0.040 nan 8.210 nan 0.000 0.414 84 F N 0.982 120.898 119.950 -0.056 0.000 2.060 84 F HA -0.184 4.346 4.527 0.004 0.000 0.295 84 F C 2.778 178.573 175.800 -0.009 0.000 1.120 84 F CA 1.715 59.704 58.000 -0.018 0.000 1.205 84 F CB -1.263 37.717 39.000 -0.033 0.000 0.986 84 F HN -0.049 nan 8.300 nan 0.000 0.470 85 T N 0.108 114.777 114.554 0.190 0.000 2.699 85 T HA -0.249 4.103 4.350 0.005 0.000 0.268 85 T C 2.212 176.974 174.700 0.103 0.000 1.036 85 T CA 1.389 63.561 62.100 0.120 0.000 1.147 85 T CB -0.782 68.138 68.868 0.085 0.000 0.862 85 T HN 0.290 nan 8.240 nan 0.000 0.446 86 A N 1.445 124.306 122.820 0.068 0.000 1.845 86 A HA -0.063 4.259 4.320 0.005 0.000 0.215 86 A C 2.280 179.918 177.584 0.090 0.000 1.195 86 A CA 1.964 54.040 52.037 0.065 0.000 0.616 86 A CB -0.772 18.224 19.000 -0.006 0.000 0.832 86 A HN 0.385 nan 8.150 nan 0.000 0.443 87 M N 0.008 119.640 119.600 0.053 0.000 2.080 87 M HA -0.215 4.268 4.480 0.005 0.000 0.260 87 M C 2.164 178.545 176.300 0.134 0.000 1.068 87 M CA 2.040 57.392 55.300 0.087 0.000 1.109 87 M CB -0.862 31.771 32.600 0.054 0.000 1.342 87 M HN 0.546 nan 8.290 nan 0.000 0.405 88 Q N -0.748 119.136 119.800 0.141 0.000 2.061 88 Q HA -0.165 4.178 4.340 0.005 0.000 0.204 88 Q C 2.084 178.152 176.000 0.113 0.000 0.984 88 Q CA 1.923 57.804 55.803 0.130 0.000 0.846 88 Q CB -0.519 28.292 28.738 0.122 0.000 0.902 88 Q HN 0.706 nan 8.270 nan 0.000 0.421 89 A N 0.430 123.328 122.820 0.129 0.000 2.019 89 A HA -0.198 4.124 4.320 0.005 0.000 0.219 89 A C 1.968 179.632 177.584 0.134 0.000 1.164 89 A CA 1.423 53.549 52.037 0.149 0.000 0.644 89 A CB -0.414 18.709 19.000 0.204 0.000 0.805 89 A HN 0.384 nan 8.150 nan 0.000 0.449 90 M N -0.655 119.045 119.600 0.168 0.000 2.236 90 M HA 0.045 4.528 4.480 0.005 0.000 0.266 90 M C 1.702 178.020 176.300 0.031 0.000 1.070 90 M CA 1.138 56.523 55.300 0.143 0.000 1.137 90 M CB -0.101 32.650 32.600 0.251 0.000 1.378 90 M HN 0.360 nan 8.290 nan 0.000 0.426 91 I N -0.059 120.564 120.570 0.088 0.000 2.179 91 I HA -0.289 3.884 4.170 0.005 0.000 0.242 91 I C 2.183 178.336 176.117 0.061 0.000 1.088 91 I CA 1.557 62.929 61.300 0.121 0.000 1.357 91 I CB -0.990 37.104 38.000 0.157 0.000 1.051 91 I HN 0.343 nan 8.210 nan 0.000 0.409 92 R N 0.995 121.507 120.500 0.019 0.000 2.096 92 R HA -0.101 4.242 4.340 0.005 0.000 0.235 92 R C 2.433 178.671 176.300 -0.103 0.000 1.127 92 R CA 1.495 57.586 56.100 -0.015 0.000 0.968 92 R CB -0.450 29.849 30.300 -0.003 0.000 0.861 92 R HN 0.364 nan 8.270 nan 0.000 0.440 93 A N 0.764 123.427 122.820 -0.262 0.000 2.015 93 A HA -0.117 4.206 4.320 0.005 0.000 0.219 93 A C 2.086 179.489 177.584 -0.301 0.000 1.163 93 A CA 1.164 52.891 52.037 -0.517 0.000 0.646 93 A CB -0.368 17.738 19.000 -1.489 0.000 0.806 93 A HN 0.201 nan 8.150 nan 0.000 0.448 94 M N -1.228 118.265 119.600 -0.178 0.000 2.229 94 M HA -0.125 4.358 4.480 0.005 0.000 0.264 94 M C 1.485 177.767 176.300 -0.030 0.000 1.063 94 M CA 1.617 56.852 55.300 -0.107 0.000 1.114 94 M CB -0.321 32.198 32.600 -0.135 0.000 1.387 94 M HN 0.337 nan 8.290 nan 0.000 0.420 95 D N -0.428 119.972 120.400 0.000 0.000 2.249 95 D HA -0.063 4.580 4.640 0.005 0.000 0.205 95 D C 1.718 178.018 176.300 0.000 0.000 0.962 95 D CA 1.065 55.082 54.000 0.028 0.000 0.860 95 D CB 0.312 41.138 40.800 0.043 0.000 0.955 95 D HN 0.178 nan 8.370 nan 0.000 0.505 96 T N -0.142 114.393 114.554 -0.031 0.000 2.698 96 T HA -0.016 4.337 4.350 0.005 0.000 0.260 96 T C 1.930 176.620 174.700 -0.016 0.000 1.044 96 T CA 0.603 62.688 62.100 -0.025 0.000 1.149 96 T CB -0.203 68.638 68.868 -0.046 0.000 0.864 96 T HN 0.111 nan 8.240 nan 0.000 0.419 97 L N 0.321 121.524 121.223 -0.033 0.000 2.465 97 L HA 0.135 4.477 4.340 0.005 0.000 0.224 97 L C 0.470 177.337 176.870 -0.005 0.000 1.145 97 L CA 0.495 55.329 54.840 -0.011 0.000 0.834 97 L CB -0.524 41.528 42.059 -0.011 0.000 0.944 97 L HN 0.307 nan 8.230 nan 0.000 0.451 98 K N 0.538 120.935 120.400 -0.005 0.000 3.239 98 K HA -0.149 4.174 4.320 0.005 0.000 0.270 98 K C -0.537 176.065 176.600 0.003 0.000 1.083 98 K CA 0.375 56.667 56.287 0.009 0.000 0.782 98 K CB -1.796 30.712 32.500 0.013 0.000 1.290 98 K HN 0.249 nan 8.250 nan 0.000 0.474 99 I N 2.074 122.634 120.570 -0.016 0.000 2.353 99 I HA 0.268 4.441 4.170 0.005 0.000 0.293 99 I C -1.592 174.501 176.117 -0.039 0.000 0.992 99 I CA -2.319 58.958 61.300 -0.038 0.000 1.268 99 I CB 0.922 38.879 38.000 -0.072 0.000 1.387 99 I HN -0.051 nan 8.210 nan 0.000 0.478 100 P HA 0.145 nan 4.420 nan 0.000 0.279 100 P C -1.293 176.020 177.300 0.022 0.000 1.239 100 P CA -0.280 62.850 63.100 0.050 0.000 0.789 100 P CB 0.444 32.169 31.700 0.043 0.000 0.933 101 Y N 2.048 122.363 120.300 0.024 0.000 2.442 101 Y HA 0.026 4.579 4.550 0.005 0.000 0.330 101 Y C 1.946 177.865 175.900 0.032 0.000 1.129 101 Y CA 0.235 58.362 58.100 0.045 0.000 1.365 101 Y CB 0.386 38.879 38.460 0.054 0.000 1.233 101 Y HN 0.258 nan 8.280 nan 0.000 0.529 102 K N 2.193 122.684 120.400 0.151 0.000 2.031 102 K HA -0.083 4.240 4.320 0.005 0.000 0.205 102 K C -0.298 176.261 176.600 -0.068 0.000 1.049 102 K CA 1.095 57.387 56.287 0.007 0.000 0.939 102 K CB -0.343 32.128 32.500 -0.048 0.000 0.717 102 K HN 0.533 nan 8.250 nan 0.000 0.438 103 Y N 1.544 121.916 120.300 0.119 0.000 2.383 103 Y HA 0.118 4.671 4.550 0.004 0.000 0.344 103 Y C 1.493 177.468 175.900 0.125 0.000 0.986 103 Y CA -0.374 57.799 58.100 0.122 0.000 1.175 103 Y CB 1.107 39.654 38.460 0.144 0.000 1.152 103 Y HN 0.127 nan 8.280 nan 0.000 0.511 104 E N 1.341 121.652 120.200 0.185 0.000 2.427 104 E HA -0.199 4.154 4.350 0.005 0.000 0.196 104 E C 1.681 178.310 176.600 0.047 0.000 1.028 104 E CA 0.519 56.968 56.400 0.082 0.000 0.864 104 E CB 0.070 29.795 29.700 0.043 0.000 0.813 104 E HN 0.848 nan 8.360 nan 0.000 0.514 105 H N 0.855 119.949 119.070 0.040 0.000 2.390 105 H HA -0.080 4.479 4.556 0.005 0.000 0.298 105 H C 1.371 176.630 175.328 -0.115 0.000 1.106 105 H CA 2.039 58.065 56.048 -0.036 0.000 1.297 105 H CB -0.089 29.677 29.762 0.007 0.000 1.375 105 H HN 0.086 nan 8.280 nan 0.000 0.509 106 N N 0.535 119.037 118.700 -0.329 0.000 2.571 106 N HA -0.057 4.686 4.740 0.005 0.000 0.189 106 N C 1.188 176.506 175.510 -0.320 0.000 1.154 106 N CA 0.436 53.299 53.050 -0.312 0.000 0.907 106 N CB -0.020 38.510 38.487 0.072 0.000 0.977 106 N HN 0.544 nan 8.380 nan 0.000 0.449 107 K N 0.418 120.564 120.400 -0.423 0.000 2.155 107 K HA 0.058 4.381 4.320 0.005 0.000 0.203 107 K C 1.896 178.340 176.600 -0.260 0.000 1.052 107 K CA 0.889 56.897 56.287 -0.466 0.000 0.948 107 K CB 0.088 32.355 32.500 -0.388 0.000 0.728 107 K HN 0.081 nan 8.250 nan 0.000 0.448 108 A N 1.003 123.670 122.820 -0.255 0.000 1.898 108 A HA -0.162 4.161 4.320 0.005 0.000 0.216 108 A C 1.664 179.184 177.584 -0.106 0.000 1.181 108 A CA 1.258 53.184 52.037 -0.185 0.000 0.620 108 A CB -0.729 18.142 19.000 -0.214 0.000 0.819 108 A HN 0.350 nan 8.150 nan 0.000 0.442 109 H N -0.822 118.173 119.070 -0.125 0.000 2.423 109 H HA 0.057 4.616 4.556 0.004 0.000 0.297 109 H C 2.432 177.769 175.328 0.015 0.000 1.075 109 H CA 0.625 56.642 56.048 -0.051 0.000 1.342 109 H CB 0.075 29.784 29.762 -0.088 0.000 1.395 109 H HN 0.566 nan 8.280 nan 0.000 0.530 110 A N 0.889 123.762 122.820 0.089 0.000 1.898 110 A HA -0.183 4.139 4.320 0.005 0.000 0.216 110 A C 2.174 179.810 177.584 0.087 0.000 1.181 110 A CA 1.185 53.279 52.037 0.094 0.000 0.620 110 A CB -0.112 18.895 19.000 0.012 0.000 0.819 110 A HN 0.285 nan 8.150 nan 0.000 0.442 111 Q N -0.646 119.179 119.800 0.041 0.000 2.079 111 Q HA -0.140 4.203 4.340 0.005 0.000 0.200 111 Q C 2.083 178.140 176.000 0.095 0.000 0.974 111 Q CA 1.328 57.160 55.803 0.049 0.000 0.840 111 Q CB -0.945 27.802 28.738 0.014 0.000 0.898 111 Q HN 0.575 nan 8.270 nan 0.000 0.430 112 L N 0.442 121.742 121.223 0.128 0.000 2.043 112 L HA -0.160 4.183 4.340 0.005 0.000 0.212 112 L C 2.086 179.134 176.870 0.297 0.000 1.075 112 L CA 1.594 56.556 54.840 0.204 0.000 0.752 112 L CB -0.595 41.593 42.059 0.215 0.000 0.891 112 L HN -0.006 nan 8.230 nan 0.000 0.432 113 V N -0.711 119.360 119.914 0.262 0.000 2.591 113 V HA -0.130 3.992 4.120 0.005 0.000 0.249 113 V C 2.678 178.858 176.094 0.143 0.000 1.053 113 V CA 1.449 63.896 62.300 0.246 0.000 1.068 113 V CB -0.632 31.345 31.823 0.257 0.000 0.689 113 V HN 0.415 nan 8.190 nan 0.000 0.462 114 R N 0.225 120.797 120.500 0.120 0.000 2.105 114 R HA -0.193 4.150 4.340 0.005 0.000 0.239 114 R C 2.023 178.349 176.300 0.043 0.000 1.135 114 R CA 1.751 57.898 56.100 0.079 0.000 0.967 114 R CB -0.123 30.218 30.300 0.069 0.000 0.861 114 R HN 0.614 nan 8.270 nan 0.000 0.442 115 E N -0.227 119.999 120.200 0.043 0.000 2.489 115 E HA 0.023 4.375 4.350 0.005 0.000 0.193 115 E C -0.326 176.253 176.600 -0.035 0.000 1.057 115 E CA -0.129 56.281 56.400 0.016 0.000 0.866 115 E CB 0.570 30.293 29.700 0.037 0.000 0.916 115 E HN 0.001 nan 8.360 nan 0.000 0.500 116 V N 2.931 122.786 119.914 -0.098 0.000 2.521 116 V HA -0.019 4.103 4.120 0.005 0.000 0.286 116 V C 0.030 175.962 176.094 -0.270 0.000 1.034 116 V CA -0.131 61.992 62.300 -0.296 0.000 1.045 116 V CB 0.615 32.030 31.823 -0.681 0.000 0.974 116 V HN 0.068 nan 8.190 nan 0.000 0.480 117 D N 3.511 123.767 120.400 -0.240 0.000 2.350 117 D HA 0.209 4.851 4.640 0.005 0.000 0.249 117 D C 1.057 177.238 176.300 -0.198 0.000 1.119 117 D CA -0.267 53.636 54.000 -0.163 0.000 0.886 117 D CB 1.790 42.526 40.800 -0.108 0.000 1.195 117 D HN 0.197 nan 8.370 nan 0.000 0.437 118 V N 2.593 122.439 119.914 -0.112 0.000 2.252 118 V HA -0.275 3.848 4.120 0.005 0.000 0.249 118 V C 1.849 177.907 176.094 -0.059 0.000 1.056 118 V CA 1.902 64.160 62.300 -0.070 0.000 1.022 118 V CB -0.396 31.420 31.823 -0.012 0.000 0.641 118 V HN 0.592 nan 8.190 nan 0.000 0.445 119 E N -0.701 119.471 120.200 -0.046 0.000 2.318 119 E HA -0.040 4.313 4.350 0.005 0.000 0.193 119 E C 1.699 178.281 176.600 -0.032 0.000 0.998 119 E CA 0.213 56.598 56.400 -0.024 0.000 0.859 119 E CB 0.005 29.697 29.700 -0.014 0.000 0.812 119 E HN 0.512 nan 8.360 nan 0.000 0.492 120 K N 1.106 121.468 120.400 -0.064 0.000 2.546 120 K HA 0.096 4.419 4.320 0.005 0.000 0.198 120 K C -0.416 176.140 176.600 -0.074 0.000 1.028 120 K CA -0.043 56.208 56.287 -0.060 0.000 1.150 120 K CB 0.525 32.984 32.500 -0.069 0.000 0.876 120 K HN -0.055 nan 8.250 nan 0.000 0.508 121 V N 2.434 122.307 119.914 -0.068 0.000 2.415 121 V HA -0.063 4.060 4.120 0.005 0.000 0.267 121 V C 1.352 177.495 176.094 0.081 0.000 1.042 121 V CA 0.153 62.439 62.300 -0.024 0.000 1.000 121 V CB 0.850 32.707 31.823 0.057 0.000 1.015 121 V HN 0.361 nan 8.190 nan 0.000 0.478 122 S N 4.482 120.225 115.700 0.071 0.000 2.327 122 S HA 0.414 4.886 4.470 0.005 0.000 0.213 122 S C 0.751 175.440 174.600 0.148 0.000 1.032 122 S CA 0.484 58.743 58.200 0.098 0.000 0.960 122 S CB 0.175 63.411 63.200 0.061 0.000 0.900 122 S HN 1.037 nan 8.310 nan 0.000 0.469 123 A N 0.027 122.884 122.820 0.061 0.000 2.564 123 A HA 0.719 5.042 4.320 0.005 0.000 0.288 123 A C -1.703 175.762 177.584 -0.199 0.000 1.164 123 A CA -0.808 51.145 52.037 -0.140 0.000 0.712 123 A CB 0.502 19.470 19.000 -0.053 0.000 1.303 123 A HN 0.418 nan 8.150 nan 0.000 0.418 124 F N 1.655 121.164 119.950 -0.736 0.000 2.329 124 F HA 0.388 4.918 4.527 0.005 0.000 0.362 124 F C 0.190 175.882 175.800 -0.179 0.000 1.113 124 F CA -0.159 57.581 58.000 -0.434 0.000 1.212 124 F CB 0.286 38.906 39.000 -0.632 0.000 1.509 124 F HN 0.524 nan 8.300 nan 0.000 0.546 125 E N 2.442 122.525 120.200 -0.195 0.000 2.254 125 E HA 0.192 4.545 4.350 0.005 0.000 0.258 125 E C 0.622 177.073 176.600 -0.249 0.000 1.033 125 E CA -0.541 55.762 56.400 -0.163 0.000 0.893 125 E CB 0.628 30.294 29.700 -0.057 0.000 1.204 125 E HN 0.480 nan 8.360 nan 0.000 0.425 126 N N 1.349 119.934 118.700 -0.192 0.000 2.061 126 N HA -0.137 4.606 4.740 0.005 0.000 0.193 126 N C -1.120 174.244 175.510 -0.245 0.000 1.030 126 N CA 1.538 54.467 53.050 -0.201 0.000 0.856 126 N CB -1.561 36.845 38.487 -0.135 0.000 1.023 126 N HN 0.375 nan 8.380 nan 0.000 0.424 127 P HA -0.135 nan 4.420 nan 0.000 0.219 127 P C 0.885 177.907 177.300 -0.463 0.000 1.146 127 P CA 1.425 64.289 63.100 -0.393 0.000 0.808 127 P CB -0.157 31.223 31.700 -0.535 0.000 0.779 128 Y N -1.456 118.729 120.300 -0.192 0.000 2.479 128 Y HA 0.008 4.561 4.550 0.005 0.000 0.283 128 Y C 2.580 178.225 175.900 -0.425 0.000 1.109 128 Y CA -0.165 57.808 58.100 -0.213 0.000 1.239 128 Y CB -0.692 37.739 38.460 -0.049 0.000 1.108 128 Y HN -0.319 nan 8.280 nan 0.000 0.548 129 V N 0.663 120.282 119.914 -0.492 0.000 2.233 129 V HA -0.335 3.788 4.120 0.005 0.000 0.247 129 V C 1.548 177.494 176.094 -0.247 0.000 1.050 129 V CA 2.456 64.412 62.300 -0.573 0.000 1.010 129 V CB -0.494 31.023 31.823 -0.509 0.000 0.637 129 V HN 0.341 nan 8.190 nan 0.000 0.444 130 D N -0.003 120.267 120.400 -0.217 0.000 2.178 130 D HA -0.068 4.574 4.640 0.005 0.000 0.202 130 D C 2.117 178.256 176.300 -0.267 0.000 0.974 130 D CA 1.432 55.330 54.000 -0.169 0.000 0.841 130 D CB -0.381 40.341 40.800 -0.131 0.000 0.953 130 D HN 0.442 nan 8.370 nan 0.000 0.478 131 A N 0.316 122.879 122.820 -0.430 0.000 1.898 131 A HA -0.098 4.225 4.320 0.005 0.000 0.216 131 A C 2.254 179.685 177.584 -0.255 0.000 1.181 131 A CA 0.833 52.420 52.037 -0.751 0.000 0.620 131 A CB -0.585 18.072 19.000 -0.571 0.000 0.819 131 A HN 0.197 nan 8.150 nan 0.000 0.442 132 I N -1.005 119.508 120.570 -0.096 0.000 2.406 132 I HA -0.169 4.004 4.170 0.005 0.000 0.249 132 I C 2.498 178.661 176.117 0.077 0.000 1.122 132 I CA 1.402 62.716 61.300 0.022 0.000 1.431 132 I CB -0.161 37.855 38.000 0.027 0.000 1.087 132 I HN 0.340 nan 8.210 nan 0.000 0.424 133 K N 0.498 120.927 120.400 0.048 0.000 2.057 133 K HA -0.182 4.140 4.320 0.005 0.000 0.206 133 K C 2.379 179.050 176.600 0.118 0.000 1.050 133 K CA 1.580 57.933 56.287 0.110 0.000 0.935 133 K CB -0.055 32.480 32.500 0.059 0.000 0.715 133 K HN 0.095 nan 8.250 nan 0.000 0.439 134 S N 0.791 116.516 115.700 0.042 0.000 2.353 134 S HA -0.142 4.331 4.470 0.005 0.000 0.222 134 S C 1.967 176.624 174.600 0.094 0.000 1.035 134 S CA 1.217 59.449 58.200 0.053 0.000 1.025 134 S CB -0.334 62.917 63.200 0.084 0.000 0.902 134 S HN 0.337 nan 8.310 nan 0.000 0.440 135 L N 0.491 121.794 121.223 0.134 0.000 1.997 135 L HA -0.190 4.153 4.340 0.005 0.000 0.216 135 L C 2.442 179.445 176.870 0.222 0.000 1.074 135 L CA 2.238 57.198 54.840 0.200 0.000 0.763 135 L CB -0.618 41.569 42.059 0.214 0.000 0.890 135 L HN 0.623 nan 8.230 nan 0.000 0.434 136 W N 0.943 122.252 121.300 0.015 0.000 2.338 136 W HA -0.277 4.385 4.660 0.004 0.000 0.304 136 W C 2.182 178.696 176.519 -0.008 0.000 1.212 136 W CA 1.847 59.185 57.345 -0.012 0.000 1.264 136 W CB -0.219 29.218 29.460 -0.039 0.000 1.142 136 W HN 0.328 nan 8.180 nan 0.000 0.512 137 N N 0.666 119.324 118.700 -0.070 0.000 2.512 137 N HA -0.144 4.599 4.740 0.005 0.000 0.183 137 N C 0.159 175.582 175.510 -0.145 0.000 1.073 137 N CA 0.219 53.157 53.050 -0.187 0.000 0.911 137 N CB -0.393 38.041 38.487 -0.088 0.000 0.964 137 N HN -0.068 nan 8.380 nan 0.000 0.447 138 D N 0.873 121.236 120.400 -0.060 0.000 2.401 138 D HA 0.023 4.666 4.640 0.005 0.000 0.254 138 D C -1.791 174.497 176.300 -0.021 0.000 1.192 138 D CA -1.659 52.366 54.000 0.042 0.000 0.885 138 D CB 1.517 42.402 40.800 0.142 0.000 1.147 138 D HN 0.187 nan 8.370 nan 0.000 0.478 139 P HA -0.000 nan 4.420 nan 0.000 0.228 139 P C 1.141 178.410 177.300 -0.052 0.000 1.151 139 P CA 0.451 63.534 63.100 -0.028 0.000 0.770 139 P CB 0.288 32.000 31.700 0.020 0.000 0.786 140 G N -0.013 108.754 108.800 -0.056 0.000 2.396 140 G HA2 -0.157 3.806 3.960 0.005 0.000 0.214 140 G HA3 -0.157 3.806 3.960 0.005 0.000 0.214 140 G C 1.425 176.218 174.900 -0.179 0.000 1.166 140 G CA 0.182 45.197 45.100 -0.142 0.000 0.793 140 G HN 0.140 nan 8.290 nan 0.000 0.533 141 I N 0.902 121.371 120.570 -0.169 0.000 2.286 141 I HA -0.129 4.043 4.170 0.005 0.000 0.248 141 I C 2.794 178.908 176.117 -0.005 0.000 1.115 141 I CA 1.051 62.309 61.300 -0.069 0.000 1.392 141 I CB -0.648 37.366 38.000 0.023 0.000 1.065 141 I HN 0.231 nan 8.210 nan 0.000 0.418 142 Q N 0.253 119.987 119.800 -0.110 0.000 2.119 142 Q HA -0.230 4.112 4.340 0.005 0.000 0.201 142 Q C 2.064 178.060 176.000 -0.006 0.000 0.972 142 Q CA 1.298 57.036 55.803 -0.109 0.000 0.847 142 Q CB -0.283 28.331 28.738 -0.207 0.000 0.903 142 Q HN 0.472 nan 8.270 nan 0.000 0.433 143 E N 0.432 120.612 120.200 -0.034 0.000 2.077 143 E HA -0.143 4.209 4.350 0.005 0.000 0.193 143 E C 2.019 178.629 176.600 0.017 0.000 0.989 143 E CA 1.129 57.512 56.400 -0.028 0.000 0.800 143 E CB -0.572 29.102 29.700 -0.043 0.000 0.746 143 E HN 0.311 nan 8.360 nan 0.000 0.452 144 C N -0.231 119.098 119.300 0.049 0.000 2.429 144 C HA -0.112 4.351 4.460 0.005 0.000 0.277 144 C C 2.508 177.677 174.990 0.297 0.000 1.262 144 C CA 1.090 60.188 59.018 0.133 0.000 1.733 144 C CB -1.436 26.345 27.740 0.068 0.000 2.010 144 C HN 0.660 nan 8.230 nan 0.000 0.483 145 Y N 1.745 122.144 120.300 0.164 0.000 2.181 145 Y HA -0.078 4.475 4.550 0.005 0.000 0.288 145 Y C 2.097 178.043 175.900 0.077 0.000 1.146 145 Y CA 2.144 60.362 58.100 0.197 0.000 1.164 145 Y CB -0.693 37.928 38.460 0.268 0.000 0.982 145 Y HN 0.365 nan 8.280 nan 0.000 0.515 146 D N 0.049 120.363 120.400 -0.145 0.000 2.350 146 D HA -0.083 4.559 4.640 0.005 0.000 0.216 146 D C 1.041 177.199 176.300 -0.237 0.000 0.968 146 D CA 0.866 54.671 54.000 -0.325 0.000 0.894 146 D CB -0.105 40.536 40.800 -0.264 0.000 0.909 146 D HN 0.457 nan 8.370 nan 0.000 0.520 147 R N 0.844 121.298 120.500 -0.076 0.000 2.586 147 R HA 0.152 4.495 4.340 0.005 0.000 0.306 147 R C 1.663 177.956 176.300 -0.012 0.000 1.079 147 R CA -0.195 55.907 56.100 0.002 0.000 1.083 147 R CB 0.263 30.622 30.300 0.097 0.000 1.306 147 R HN 0.150 nan 8.270 nan 0.000 0.567 148 R N 1.461 121.831 120.500 -0.216 0.000 2.303 148 R HA -0.181 4.161 4.340 0.005 0.000 0.225 148 R C 1.640 177.680 176.300 -0.432 0.000 1.114 148 R CA 1.365 57.162 56.100 -0.505 0.000 1.007 148 R CB -0.303 29.748 30.300 -0.414 0.000 0.861 148 R HN 0.273 nan 8.270 nan 0.000 0.471 149 R N 1.096 121.464 120.500 -0.220 0.000 2.148 149 R HA -0.043 4.300 4.340 0.005 0.000 0.223 149 R C 1.023 177.274 176.300 -0.082 0.000 1.088 149 R CA 1.491 57.499 56.100 -0.153 0.000 0.985 149 R CB -0.167 30.065 30.300 -0.112 0.000 0.880 149 R HN 0.356 nan 8.270 nan 0.000 0.451 150 E N 0.132 120.328 120.200 -0.007 0.000 2.435 150 E HA -0.011 4.342 4.350 0.005 0.000 0.195 150 E C -0.574 176.148 176.600 0.204 0.000 1.029 150 E CA 0.514 56.983 56.400 0.115 0.000 0.865 150 E CB 0.184 29.988 29.700 0.172 0.000 0.833 150 E HN 0.499 nan 8.360 nan 0.000 0.510 151 Y N -2.137 118.180 120.300 0.028 0.000 2.588 151 Y HA 0.426 4.978 4.550 0.004 0.000 0.343 151 Y C -1.007 174.918 175.900 0.042 0.000 1.065 151 Y CA -1.677 56.446 58.100 0.038 0.000 1.038 151 Y CB 0.686 39.173 38.460 0.046 0.000 1.297 151 Y HN -0.346 nan 8.280 nan 0.000 0.467 152 Q N 2.810 122.669 119.800 0.098 0.000 2.307 152 Q HA 0.249 4.592 4.340 0.005 0.000 0.259 152 Q C -0.740 175.292 176.000 0.053 0.000 0.998 152 Q CA -0.122 55.692 55.803 0.019 0.000 0.923 152 Q CB 1.775 30.552 28.738 0.065 0.000 1.196 152 Q HN 0.856 nan 8.270 nan 0.000 0.416 153 L N 1.444 122.630 121.223 -0.061 0.000 2.694 153 L HA 0.579 4.921 4.340 0.005 0.000 0.198 153 L C 0.063 176.968 176.870 0.058 0.000 1.903 153 L CA -0.304 54.559 54.840 0.039 0.000 2.945 153 L CB 0.584 42.633 42.059 -0.018 0.000 2.882 153 L HN 0.580 nan 8.230 nan 0.000 0.702 154 S N -1.946 113.796 115.700 0.069 0.000 2.638 154 S HA 0.393 4.866 4.470 0.005 0.000 0.274 154 S C -0.606 174.033 174.600 0.066 0.000 1.157 154 S CA -0.473 57.764 58.200 0.060 0.000 0.826 154 S CB 0.937 64.177 63.200 0.067 0.000 1.139 154 S HN 0.539 nan 8.310 nan 0.000 0.474 155 D N 1.167 121.594 120.400 0.044 0.000 2.350 155 D HA 0.183 4.826 4.640 0.005 0.000 0.213 155 D C 0.451 176.759 176.300 0.013 0.000 1.031 155 D CA 0.398 54.418 54.000 0.033 0.000 0.861 155 D CB 0.403 41.206 40.800 0.005 0.000 0.926 155 D HN 0.318 nan 8.370 nan 0.000 0.520 156 S N -0.346 115.363 115.700 0.015 0.000 2.650 156 S HA -0.008 4.465 4.470 0.005 0.000 0.240 156 S C 1.924 176.543 174.600 0.033 0.000 1.007 156 S CA -0.091 58.082 58.200 -0.045 0.000 0.984 156 S CB 0.735 63.872 63.200 -0.105 0.000 0.910 156 S HN 0.336 nan 8.310 nan 0.000 0.509 157 T N 1.281 115.852 114.554 0.028 0.000 2.708 157 T HA -0.088 4.265 4.350 0.005 0.000 0.266 157 T C 1.726 176.239 174.700 -0.313 0.000 1.037 157 T CA 1.154 63.196 62.100 -0.096 0.000 1.146 157 T CB -0.338 68.459 68.868 -0.119 0.000 0.865 157 T HN 0.336 nan 8.240 nan 0.000 0.435 158 K N -0.277 119.969 120.400 -0.257 0.000 2.097 158 K HA -0.150 4.173 4.320 0.005 0.000 0.206 158 K C 2.250 178.771 176.600 -0.132 0.000 1.049 158 K CA 1.133 57.275 56.287 -0.242 0.000 0.933 158 K CB -0.406 32.126 32.500 0.054 0.000 0.717 158 K HN 0.537 nan 8.250 nan 0.000 0.442 159 Y N 0.098 120.262 120.300 -0.228 0.000 2.145 159 Y HA -0.284 4.269 4.550 0.005 0.000 0.286 159 Y C 1.540 177.238 175.900 -0.336 0.000 1.145 159 Y CA 1.807 59.728 58.100 -0.299 0.000 1.148 159 Y CB -0.170 38.027 38.460 -0.439 0.000 0.981 159 Y HN 0.072 nan 8.280 nan 0.000 0.507 160 Y N -0.390 119.846 120.300 -0.107 0.000 2.231 160 Y HA -0.083 4.470 4.550 0.004 0.000 0.294 160 Y C 2.269 177.939 175.900 -0.383 0.000 1.120 160 Y CA 1.272 59.228 58.100 -0.240 0.000 1.141 160 Y CB -0.700 37.655 38.460 -0.176 0.000 1.022 160 Y HN 0.063 nan 8.280 nan 0.000 0.523 161 L N -0.168 120.829 121.223 -0.378 0.000 2.201 161 L HA -0.198 4.145 4.340 0.005 0.000 0.212 161 L C 1.414 178.001 176.870 -0.471 0.000 1.105 161 L CA 0.980 55.399 54.840 -0.703 0.000 0.775 161 L CB -0.447 40.656 42.059 -1.593 0.000 0.913 161 L HN 0.169 nan 8.230 nan 0.000 0.440 162 N N -0.739 117.815 118.700 -0.242 0.000 2.550 162 N HA -0.114 4.628 4.740 0.005 0.000 0.186 162 N C 0.536 176.000 175.510 -0.077 0.000 1.110 162 N CA 0.799 53.850 53.050 0.002 0.000 0.912 162 N CB -0.025 38.474 38.487 0.021 0.000 0.968 162 N HN 0.160 nan 8.380 nan 0.000 0.448 163 D N -0.384 119.918 120.400 -0.163 0.000 2.895 163 D HA 0.187 4.830 4.640 0.005 0.000 0.350 163 D C 0.905 177.122 176.300 -0.139 0.000 1.389 163 D CA -0.095 53.808 54.000 -0.162 0.000 0.812 163 D CB 0.064 40.700 40.800 -0.273 0.000 1.164 163 D HN 0.071 nan 8.370 nan 0.000 0.455 164 L N -0.197 120.968 121.223 -0.097 0.000 2.362 164 L HA -0.070 4.273 4.340 0.005 0.000 0.219 164 L C 1.513 178.369 176.870 -0.022 0.000 1.134 164 L CA 0.709 55.512 54.840 -0.062 0.000 0.807 164 L CB 0.093 42.165 42.059 0.021 0.000 0.927 164 L HN -0.075 nan 8.230 nan 0.000 0.447 165 D N 0.130 120.512 120.400 -0.029 0.000 2.097 165 D HA -0.131 4.512 4.640 0.005 0.000 0.197 165 D C 2.335 178.617 176.300 -0.031 0.000 0.984 165 D CA 1.053 55.044 54.000 -0.014 0.000 0.826 165 D CB -0.001 40.794 40.800 -0.009 0.000 0.973 165 D HN 0.142 nan 8.370 nan 0.000 0.460 166 R N 0.108 120.569 120.500 -0.064 0.000 2.092 166 R HA -0.032 4.311 4.340 0.005 0.000 0.231 166 R C 2.171 178.312 176.300 -0.265 0.000 1.119 166 R CA 0.587 56.654 56.100 -0.055 0.000 0.970 166 R CB -0.234 30.063 30.300 -0.005 0.000 0.864 166 R HN 0.127 nan 8.270 nan 0.000 0.440 167 V N 0.552 120.176 119.914 -0.483 0.000 2.548 167 V HA -0.124 3.999 4.120 0.005 0.000 0.249 167 V C 2.123 178.048 176.094 -0.282 0.000 1.055 167 V CA 1.781 63.532 62.300 -0.914 0.000 1.065 167 V CB -0.276 31.145 31.823 -0.669 0.000 0.681 167 V HN 0.348 nan 8.190 nan 0.000 0.462 168 A N -0.493 122.337 122.820 0.016 0.000 2.218 168 A HA 0.014 4.337 4.320 0.005 0.000 0.209 168 A C 0.925 178.562 177.584 0.089 0.000 1.168 168 A CA 0.152 52.288 52.037 0.163 0.000 0.804 168 A CB -0.402 18.676 19.000 0.129 0.000 0.834 168 A HN 0.536 nan 8.150 nan 0.000 0.482 169 D N -0.046 120.406 120.400 0.087 0.000 2.425 169 D HA 0.229 4.872 4.640 0.005 0.000 0.247 169 D C -1.336 175.061 176.300 0.162 0.000 1.147 169 D CA -1.344 52.724 54.000 0.114 0.000 0.879 169 D CB 1.015 41.893 40.800 0.129 0.000 1.179 169 D HN -0.026 nan 8.370 nan 0.000 0.456 170 P HA -0.148 nan 4.420 nan 0.000 0.217 170 P C 0.077 177.463 177.300 0.143 0.000 1.158 170 P CA 1.133 64.300 63.100 0.112 0.000 0.887 170 P CB 0.218 31.960 31.700 0.071 0.000 0.792 171 S N -1.438 114.342 115.700 0.134 0.000 2.738 171 S HA 0.136 4.609 4.470 0.005 0.000 0.227 171 S C -0.261 174.434 174.600 0.159 0.000 1.311 171 S CA -0.538 57.734 58.200 0.121 0.000 1.249 171 S CB -1.186 62.061 63.200 0.078 0.000 1.030 171 S HN 0.106 nan 8.310 nan 0.000 0.512 172 Y N 2.646 123.004 120.300 0.095 0.000 2.531 172 Y HA 0.463 5.016 4.550 0.004 0.000 0.347 172 Y C -0.593 175.359 175.900 0.087 0.000 1.024 172 Y CA -1.356 56.803 58.100 0.098 0.000 1.306 172 Y CB 0.099 38.643 38.460 0.141 0.000 1.149 172 Y HN 0.233 nan 8.280 nan 0.000 0.527 173 L N 10.519 131.550 121.223 -0.319 0.000 2.277 173 L HA 0.592 4.935 4.340 0.005 0.000 0.284 173 L C -2.621 173.948 176.870 -0.501 0.000 1.028 173 L CA -2.761 51.848 54.840 -0.385 0.000 0.835 173 L CB 0.570 42.547 42.059 -0.136 0.000 1.215 173 L HN 0.506 nan 8.230 nan 0.000 0.425 174 P HA 0.104 nan 4.420 nan 0.000 0.264 174 P C -0.377 176.842 177.300 -0.136 0.000 1.183 174 P CA 0.106 62.996 63.100 -0.351 0.000 0.763 174 P CB 0.205 31.770 31.700 -0.225 0.000 0.807 175 T N -0.618 113.912 114.554 -0.040 0.000 2.754 175 T HA 0.075 4.427 4.350 0.005 0.000 0.286 175 T C 1.198 175.826 174.700 -0.120 0.000 0.997 175 T CA -0.385 61.688 62.100 -0.045 0.000 0.982 175 T CB 0.488 69.360 68.868 0.006 0.000 1.027 175 T HN 0.408 nan 8.240 nan 0.000 0.529 176 Q N -0.569 119.150 119.800 -0.135 0.000 2.226 176 Q HA -0.170 4.173 4.340 0.005 0.000 0.204 176 Q C 2.269 178.096 176.000 -0.287 0.000 0.975 176 Q CA 1.257 56.915 55.803 -0.241 0.000 0.866 176 Q CB -0.103 28.538 28.738 -0.163 0.000 0.915 176 Q HN 0.762 nan 8.270 nan 0.000 0.440 177 Q N 0.675 120.367 119.800 -0.180 0.000 2.049 177 Q HA -0.154 4.189 4.340 0.005 0.000 0.198 177 Q C 1.254 177.096 176.000 -0.263 0.000 0.971 177 Q CA 1.947 57.629 55.803 -0.201 0.000 0.833 177 Q CB -0.105 28.595 28.738 -0.064 0.000 0.896 177 Q HN 0.362 nan 8.270 nan 0.000 0.434 178 D N -0.722 119.631 120.400 -0.079 0.000 2.149 178 D HA -0.168 4.475 4.640 0.005 0.000 0.194 178 D C 1.823 178.018 176.300 -0.175 0.000 1.001 178 D CA 1.583 55.601 54.000 0.029 0.000 0.849 178 D CB -0.252 40.668 40.800 0.201 0.000 0.939 178 D HN 0.177 nan 8.370 nan 0.000 0.449 179 V N 0.631 120.299 119.914 -0.410 0.000 2.427 179 V HA -0.186 3.936 4.120 0.005 0.000 0.248 179 V C 2.546 178.209 176.094 -0.719 0.000 1.051 179 V CA 1.013 62.813 62.300 -0.832 0.000 1.048 179 V CB -0.382 30.731 31.823 -1.184 0.000 0.666 179 V HN 0.206 nan 8.190 nan 0.000 0.456 180 L N -0.660 120.235 121.223 -0.547 0.000 2.201 180 L HA -0.067 4.275 4.340 0.005 0.000 0.212 180 L C 2.608 179.265 176.870 -0.354 0.000 1.105 180 L CA 1.115 55.698 54.840 -0.427 0.000 0.775 180 L CB -0.440 41.393 42.059 -0.376 0.000 0.913 180 L HN 0.202 nan 8.230 nan 0.000 0.440 181 R N 0.202 120.469 120.500 -0.388 0.000 2.275 181 R HA 0.078 4.421 4.340 0.005 0.000 0.199 181 R C 0.482 176.727 176.300 -0.092 0.000 0.989 181 R CA 0.208 56.081 56.100 -0.378 0.000 1.016 181 R CB -0.436 29.364 30.300 -0.834 0.000 0.918 181 R HN 0.269 nan 8.270 nan 0.000 0.473 182 V N 0.868 120.757 119.914 -0.043 0.000 2.715 182 V HA 0.256 4.379 4.120 0.005 0.000 0.299 182 V C 0.238 176.347 176.094 0.026 0.000 1.054 182 V CA -0.946 61.383 62.300 0.049 0.000 1.077 182 V CB 0.942 32.786 31.823 0.036 0.000 0.972 182 V HN -0.070 nan 8.190 nan 0.000 0.484 183 R N 4.006 124.538 120.500 0.053 0.000 2.204 183 R HA 0.583 4.926 4.340 0.005 0.000 0.341 183 R C -1.055 175.279 176.300 0.057 0.000 1.035 183 R CA -0.544 55.583 56.100 0.045 0.000 0.887 183 R CB 0.527 30.856 30.300 0.048 0.000 1.114 183 R HN 0.733 nan 8.270 nan 0.000 0.473 184 V N 7.887 127.839 119.914 0.064 0.000 2.315 184 V HA 0.330 4.452 4.120 0.005 0.000 0.265 184 V C -2.091 174.045 176.094 0.071 0.000 1.019 184 V CA -1.778 60.568 62.300 0.078 0.000 0.824 184 V CB 1.170 33.062 31.823 0.115 0.000 1.072 184 V HN 0.745 nan 8.190 nan 0.000 0.448 185 P HA 0.047 nan 4.420 nan 0.000 0.253 185 P C 0.423 177.766 177.300 0.071 0.000 1.170 185 P CA 0.633 63.770 63.100 0.062 0.000 0.806 185 P CB -0.068 31.665 31.700 0.054 0.000 0.775 186 T N 2.795 117.398 114.554 0.082 0.000 2.919 186 T HA 0.381 4.734 4.350 0.005 0.000 0.302 186 T C 0.451 175.209 174.700 0.097 0.000 1.031 186 T CA -0.055 62.103 62.100 0.097 0.000 1.127 186 T CB 0.058 68.994 68.868 0.113 0.000 0.952 186 T HN 0.451 nan 8.240 nan 0.000 0.540 187 T N -0.473 114.136 114.554 0.092 0.000 3.011 187 T HA 0.678 5.031 4.350 0.005 0.000 0.303 187 T C 0.017 174.767 174.700 0.084 0.000 0.997 187 T CA -0.355 61.796 62.100 0.085 0.000 1.007 187 T CB 1.214 70.118 68.868 0.059 0.000 1.017 187 T HN 1.208 nan 8.240 nan 0.000 0.443 188 G N 2.635 111.499 108.800 0.107 0.000 2.716 188 G HA2 -0.039 3.924 3.960 0.005 0.000 0.686 188 G HA3 -0.039 3.924 3.960 0.005 0.000 0.686 188 G C -0.489 174.470 174.900 0.099 0.000 1.337 188 G CA -0.801 44.357 45.100 0.095 0.000 0.829 188 G HN 1.088 nan 8.290 nan 0.000 0.599 189 I N 1.027 121.650 120.570 0.088 0.000 2.648 189 I HA 0.366 4.539 4.170 0.005 0.000 0.284 189 I C 1.016 177.142 176.117 0.014 0.000 1.153 189 I CA 0.300 61.639 61.300 0.065 0.000 1.426 189 I CB 0.376 38.412 38.000 0.060 0.000 1.381 189 I HN 0.412 nan 8.210 nan 0.000 0.571 190 I N 5.266 125.835 120.570 -0.001 0.000 2.686 190 I HA 0.379 4.552 4.170 0.005 0.000 0.295 190 I C -0.750 175.253 176.117 -0.190 0.000 1.114 190 I CA -0.775 60.452 61.300 -0.122 0.000 1.038 190 I CB 2.083 40.023 38.000 -0.100 0.000 1.238 190 I HN 0.505 nan 8.210 nan 0.000 0.420 191 E N 4.391 124.384 120.200 -0.345 0.000 2.133 191 E HA 0.400 4.753 4.350 0.005 0.000 0.274 191 E C -1.739 174.557 176.600 -0.507 0.000 0.930 191 E CA -0.516 55.715 56.400 -0.281 0.000 0.770 191 E CB 1.552 31.143 29.700 -0.181 0.000 1.104 191 E HN 0.395 nan 8.360 nan 0.000 0.403 192 Y N 3.711 123.908 120.300 -0.173 0.000 2.712 192 Y HA 0.243 4.796 4.550 0.004 0.000 0.328 192 Y C -2.108 173.442 175.900 -0.584 0.000 0.995 192 Y CA -2.647 55.217 58.100 -0.393 0.000 1.283 192 Y CB 1.182 39.448 38.460 -0.324 0.000 1.092 192 Y HN 0.352 nan 8.280 nan 0.000 0.519 193 P HA 0.205 nan 4.420 nan 0.000 0.291 193 P C -0.917 176.152 177.300 -0.384 0.000 1.340 193 P CA -0.030 62.908 63.100 -0.271 0.000 0.799 193 P CB 0.346 31.960 31.700 -0.143 0.000 0.917 194 F N 2.608 122.626 119.950 0.114 0.000 2.470 194 F HA 0.404 4.934 4.527 0.004 0.000 0.329 194 F C 0.859 176.712 175.800 0.088 0.000 1.072 194 F CA -0.425 57.630 58.000 0.093 0.000 0.989 194 F CB 1.700 40.746 39.000 0.077 0.000 1.193 194 F HN 0.256 nan 8.300 nan 0.000 0.481 195 D N 2.679 123.224 120.400 0.243 0.000 2.505 195 D HA 0.326 4.969 4.640 0.005 0.000 0.250 195 D C -0.944 175.414 176.300 0.098 0.000 1.164 195 D CA -0.521 53.546 54.000 0.112 0.000 0.870 195 D CB 1.839 42.671 40.800 0.053 0.000 1.160 195 D HN 0.318 nan 8.370 nan 0.000 0.549 196 L N 1.572 122.826 121.223 0.052 0.000 2.475 196 L HA 0.165 4.507 4.340 0.005 0.000 0.253 196 L C 1.377 178.271 176.870 0.039 0.000 1.198 196 L CA 0.254 55.129 54.840 0.059 0.000 0.814 196 L CB 0.550 42.645 42.059 0.059 0.000 1.134 196 L HN 0.355 nan 8.230 nan 0.000 0.478 197 Q N 0.062 119.896 119.800 0.057 0.000 2.557 197 Q HA -0.030 4.312 4.340 0.005 0.000 0.217 197 Q C 1.054 177.056 176.000 0.004 0.000 0.978 197 Q CA 0.875 56.696 55.803 0.031 0.000 0.950 197 Q CB 0.031 28.794 28.738 0.042 0.000 0.991 197 Q HN 0.780 nan 8.270 nan 0.000 0.533 198 S N -1.131 114.561 115.700 -0.014 0.000 2.566 198 S HA 0.189 4.662 4.470 0.005 0.000 0.234 198 S C 0.213 174.752 174.600 -0.102 0.000 1.075 198 S CA -0.192 57.982 58.200 -0.044 0.000 0.926 198 S CB 1.094 64.275 63.200 -0.033 0.000 0.811 198 S HN 0.190 nan 8.310 nan 0.000 0.518 199 V N 1.004 120.815 119.914 -0.171 0.000 3.204 199 V HA 0.464 4.586 4.120 0.005 0.000 0.298 199 V C -2.010 173.879 176.094 -0.342 0.000 1.328 199 V CA -1.044 61.082 62.300 -0.290 0.000 1.035 199 V CB 2.041 33.592 31.823 -0.453 0.000 1.095 199 V HN 0.319 nan 8.190 nan 0.000 0.442 200 I N 4.459 124.859 120.570 -0.282 0.000 2.371 200 I HA 0.344 4.517 4.170 0.005 0.000 0.290 200 I C -0.959 174.996 176.117 -0.270 0.000 1.028 200 I CA 0.121 61.309 61.300 -0.187 0.000 1.345 200 I CB 0.813 38.762 38.000 -0.084 0.000 1.407 200 I HN 0.473 nan 8.210 nan 0.000 0.501 201 F N 6.080 126.072 119.950 0.070 0.000 2.332 201 F HA 0.385 4.914 4.527 0.005 0.000 0.368 201 F C 0.687 176.529 175.800 0.071 0.000 1.110 201 F CA -0.742 57.315 58.000 0.096 0.000 1.087 201 F CB 0.898 40.005 39.000 0.178 0.000 1.235 201 F HN 0.378 nan 8.300 nan 0.000 0.470 202 R N 5.241 125.863 120.500 0.204 0.000 2.308 202 R HA 0.356 4.699 4.340 0.005 0.000 0.325 202 R C -0.566 175.799 176.300 0.108 0.000 1.161 202 R CA -0.148 56.008 56.100 0.093 0.000 1.022 202 R CB 0.282 30.605 30.300 0.038 0.000 1.091 202 R HN 0.651 nan 8.270 nan 0.000 0.497 203 M N 3.672 123.341 119.600 0.115 0.000 2.249 203 M HA 0.234 4.717 4.480 0.005 0.000 0.351 203 M C -0.620 175.733 176.300 0.088 0.000 1.180 203 M CA -0.773 54.598 55.300 0.120 0.000 1.127 203 M CB 1.995 34.716 32.600 0.202 0.000 1.546 203 M HN 0.204 nan 8.290 nan 0.000 0.461 204 V N 2.115 122.054 119.914 0.042 0.000 2.304 204 V HA 0.166 4.289 4.120 0.005 0.000 0.278 204 V C -0.472 175.630 176.094 0.013 0.000 1.018 204 V CA -0.808 61.505 62.300 0.021 0.000 0.814 204 V CB 1.062 32.871 31.823 -0.024 0.000 1.021 204 V HN 0.720 nan 8.190 nan 0.000 0.440 205 D N 3.898 124.371 120.400 0.122 0.000 2.345 205 D HA 0.544 5.186 4.640 0.005 0.000 0.247 205 D C -0.175 176.166 176.300 0.069 0.000 1.108 205 D CA 0.166 54.228 54.000 0.103 0.000 0.894 205 D CB 1.767 42.707 40.800 0.233 0.000 1.203 205 D HN 0.494 nan 8.370 nan 0.000 0.430 206 V N 0.006 119.944 119.914 0.039 0.000 3.181 206 V HA 0.898 5.021 4.120 0.005 0.000 0.308 206 V C 0.328 176.552 176.094 0.217 0.000 1.214 206 V CA -0.831 61.539 62.300 0.117 0.000 1.053 206 V CB 1.181 33.013 31.823 0.015 0.000 1.069 206 V HN 0.573 nan 8.190 nan 0.000 0.441 207 G N -0.251 108.737 108.800 0.315 0.000 2.444 207 G HA2 0.507 4.470 3.960 0.005 0.000 0.268 207 G HA3 0.507 4.470 3.960 0.005 0.000 0.268 207 G C 0.749 175.863 174.900 0.356 0.000 1.203 207 G CA 0.028 45.285 45.100 0.263 0.000 0.835 207 G HN 1.550 nan 8.290 nan 0.000 0.543 208 G N 0.137 109.068 108.800 0.219 0.000 2.656 208 G HA2 0.122 4.085 3.960 0.005 0.000 0.211 208 G HA3 0.122 4.085 3.960 0.005 0.000 0.211 208 G C 0.769 175.701 174.900 0.053 0.000 1.137 208 G CA -0.014 45.207 45.100 0.202 0.000 0.802 208 G HN 0.553 nan 8.290 nan 0.000 0.527 209 Q N 0.089 119.908 119.800 0.032 0.000 2.474 209 Q HA 0.368 4.711 4.340 0.005 0.000 0.256 209 Q C 1.507 177.461 176.000 -0.077 0.000 1.048 209 Q CA 0.008 55.808 55.803 -0.005 0.000 0.922 209 Q CB 0.746 29.492 28.738 0.013 0.000 1.288 209 Q HN 0.193 nan 8.270 nan 0.000 0.484 210 R N 0.315 120.773 120.500 -0.069 0.000 2.119 210 R HA -0.226 4.117 4.340 0.005 0.000 0.246 210 R C 2.007 178.233 176.300 -0.125 0.000 1.146 210 R CA 1.911 57.947 56.100 -0.106 0.000 0.962 210 R CB -0.402 29.866 30.300 -0.052 0.000 0.863 210 R HN 0.823 nan 8.270 nan 0.000 0.442 211 S N 0.805 116.460 115.700 -0.074 0.000 2.382 211 S HA -0.110 4.362 4.470 0.005 0.000 0.228 211 S C 1.579 176.133 174.600 -0.077 0.000 1.027 211 S CA 0.908 59.071 58.200 -0.060 0.000 0.991 211 S CB -0.118 63.067 63.200 -0.026 0.000 0.823 211 S HN 0.245 nan 8.310 nan 0.000 0.469 212 E N 1.661 121.812 120.200 -0.080 0.000 2.208 212 E HA 0.020 4.373 4.350 0.005 0.000 0.193 212 E C 2.085 178.551 176.600 -0.224 0.000 0.988 212 E CA 0.442 56.810 56.400 -0.052 0.000 0.828 212 E CB -0.288 29.439 29.700 0.044 0.000 0.763 212 E HN 0.620 nan 8.360 nan 0.000 0.478 213 R N 0.667 120.856 120.500 -0.519 0.000 2.237 213 R HA 0.038 4.380 4.340 0.005 0.000 0.219 213 R C 2.127 178.099 176.300 -0.547 0.000 1.080 213 R CA 0.290 55.710 56.100 -1.133 0.000 0.995 213 R CB -0.054 29.627 30.300 -1.033 0.000 0.875 213 R HN 0.039 nan 8.270 nan 0.000 0.462 214 R N 1.414 121.766 120.500 -0.247 0.000 2.091 214 R HA -0.120 4.223 4.340 0.005 0.000 0.238 214 R C 1.830 178.142 176.300 0.020 0.000 1.136 214 R CA 1.380 57.425 56.100 -0.091 0.000 0.959 214 R CB -0.270 30.003 30.300 -0.046 0.000 0.856 214 R HN 0.281 nan 8.270 nan 0.000 0.437 215 K N -0.720 119.724 120.400 0.073 0.000 2.362 215 K HA -0.121 4.201 4.320 0.005 0.000 0.200 215 K C 1.856 178.651 176.600 0.326 0.000 1.046 215 K CA 0.723 57.121 56.287 0.186 0.000 0.952 215 K CB -0.081 32.507 32.500 0.147 0.000 0.753 215 K HN 0.151 nan 8.250 nan 0.000 0.466 216 W N 1.560 122.852 121.300 -0.013 0.000 2.321 216 W HA -0.171 4.492 4.660 0.006 0.000 0.306 216 W C 1.742 177.963 176.519 -0.497 0.000 1.217 216 W CA 0.392 57.689 57.345 -0.080 0.000 1.257 216 W CB -0.716 28.742 29.460 -0.002 0.000 1.145 216 W HN -0.021 nan 8.180 nan 0.000 0.509 217 I N -0.344 119.952 120.570 -0.455 0.000 2.236 217 I HA -0.312 3.860 4.170 0.005 0.000 0.249 217 I C 1.621 177.417 176.117 -0.535 0.000 1.102 217 I CA 1.837 62.618 61.300 -0.865 0.000 1.365 217 I CB -1.946 35.682 38.000 -0.619 0.000 1.051 217 I HN 0.138 nan 8.210 nan 0.000 0.420 218 H N -0.107 118.861 119.070 -0.170 0.000 2.556 218 H HA 0.037 4.596 4.556 0.005 0.000 0.268 218 H C 1.196 176.537 175.328 0.021 0.000 0.996 218 H CA 0.660 56.674 56.048 -0.057 0.000 1.157 218 H CB -0.176 29.567 29.762 -0.031 0.000 1.355 218 H HN 0.556 nan 8.280 nan 0.000 0.597 219 C N -2.192 117.217 119.300 0.181 0.000 3.025 219 C HA 0.363 4.826 4.460 0.005 0.000 0.240 219 C C 0.599 175.850 174.990 0.435 0.000 2.061 219 C CA -0.851 58.308 59.018 0.234 0.000 1.571 219 C CB -1.907 25.937 27.740 0.174 0.000 3.075 219 C HN 0.354 nan 8.230 nan 0.000 0.479 220 F N 1.298 121.303 119.950 0.090 0.000 2.660 220 F HA 0.189 4.718 4.527 0.004 0.000 0.297 220 F C 1.946 177.857 175.800 0.185 0.000 1.132 220 F CA -0.281 57.830 58.000 0.185 0.000 1.372 220 F CB 0.290 39.311 39.000 0.035 0.000 1.003 220 F HN 0.479 nan 8.300 nan 0.000 0.524 221 E N 0.677 121.041 120.200 0.273 0.000 1.999 221 E HA -0.081 4.272 4.350 0.005 0.000 0.198 221 E C 0.155 176.864 176.600 0.181 0.000 0.960 221 E CA 0.665 57.160 56.400 0.159 0.000 0.870 221 E CB -0.041 29.718 29.700 0.099 0.000 0.827 221 E HN 0.103 nan 8.360 nan 0.000 0.511 222 N N 0.773 119.562 118.700 0.149 0.000 2.955 222 N HA 0.188 4.930 4.740 0.005 0.000 0.242 222 N C -1.549 174.046 175.510 0.141 0.000 1.123 222 N CA -0.042 53.093 53.050 0.141 0.000 0.949 222 N CB 1.316 39.861 38.487 0.097 0.000 1.214 222 N HN -0.102 nan 8.380 nan 0.000 0.504 223 V N 1.322 121.348 119.914 0.187 0.000 2.406 223 V HA 0.131 4.253 4.120 0.005 0.000 0.272 223 V C 1.367 177.512 176.094 0.085 0.000 1.043 223 V CA -0.176 62.191 62.300 0.112 0.000 0.915 223 V CB 1.116 32.979 31.823 0.065 0.000 0.988 223 V HN 0.558 nan 8.190 nan 0.000 0.466 224 T N 2.733 117.327 114.554 0.066 0.000 2.701 224 T HA -0.055 4.298 4.350 0.005 0.000 0.263 224 T C 0.784 175.509 174.700 0.043 0.000 1.040 224 T CA 1.543 63.688 62.100 0.073 0.000 1.147 224 T CB 0.060 68.992 68.868 0.107 0.000 0.865 224 T HN 0.611 nan 8.240 nan 0.000 0.426 225 S N -1.179 114.521 115.700 -0.000 0.000 2.565 225 S HA 0.620 5.093 4.470 0.005 0.000 0.269 225 S C -1.929 172.596 174.600 -0.125 0.000 1.153 225 S CA -0.867 57.309 58.200 -0.038 0.000 0.835 225 S CB 0.999 64.215 63.200 0.027 0.000 1.122 225 S HN 0.253 nan 8.310 nan 0.000 0.462 226 I N 3.079 123.554 120.570 -0.158 0.000 2.378 226 I HA 0.420 4.593 4.170 0.005 0.000 0.291 226 I C -0.419 175.676 176.117 -0.036 0.000 0.992 226 I CA -0.371 60.809 61.300 -0.201 0.000 1.154 226 I CB 1.743 39.536 38.000 -0.345 0.000 1.315 226 I HN 0.535 nan 8.210 nan 0.000 0.448 227 M N 6.975 126.544 119.600 -0.051 0.000 2.289 227 M HA 0.301 4.784 4.480 0.005 0.000 0.354 227 M C -0.793 175.522 176.300 0.025 0.000 1.210 227 M CA -0.399 54.924 55.300 0.038 0.000 1.174 227 M CB 0.514 32.997 32.600 -0.194 0.000 1.297 227 M HN 0.376 nan 8.290 nan 0.000 0.423 228 F N 3.563 123.554 119.950 0.068 0.000 2.424 228 F HA 0.431 4.961 4.527 0.005 0.000 0.356 228 F C -0.727 175.106 175.800 0.056 0.000 1.110 228 F CA -0.312 57.737 58.000 0.081 0.000 1.161 228 F CB 0.532 39.689 39.000 0.263 0.000 1.115 228 F HN 0.373 nan 8.300 nan 0.000 0.507 229 L N 6.486 127.557 121.223 -0.253 0.000 2.307 229 L HA 0.587 4.930 4.340 0.005 0.000 0.282 229 L C -0.875 175.935 176.870 -0.101 0.000 1.051 229 L CA -0.735 54.038 54.840 -0.111 0.000 0.804 229 L CB 1.619 43.570 42.059 -0.181 0.000 1.197 229 L HN 0.295 nan 8.230 nan 0.000 0.431 230 V N 2.489 122.391 119.914 -0.021 0.000 2.588 230 V HA 0.563 4.686 4.120 0.005 0.000 0.304 230 V C -0.020 176.081 176.094 0.012 0.000 1.042 230 V CA -0.787 61.496 62.300 -0.028 0.000 0.877 230 V CB 1.902 33.547 31.823 -0.297 0.000 0.996 230 V HN 0.809 nan 8.190 nan 0.000 0.425 231 A N 4.643 127.496 122.820 0.055 0.000 2.302 231 A HA 0.555 4.878 4.320 0.005 0.000 0.295 231 A C 0.919 178.556 177.584 0.090 0.000 1.235 231 A CA -0.255 51.822 52.037 0.066 0.000 0.876 231 A CB 0.123 19.161 19.000 0.063 0.000 1.133 231 A HN 0.935 nan 8.150 nan 0.000 0.533 232 L N 2.537 123.809 121.223 0.081 0.000 2.191 232 L HA -0.166 4.176 4.340 0.005 0.000 0.212 232 L C 2.469 179.436 176.870 0.161 0.000 1.103 232 L CA 1.709 56.601 54.840 0.086 0.000 0.769 232 L CB -0.142 41.941 42.059 0.040 0.000 0.908 232 L HN 0.874 nan 8.230 nan 0.000 0.438 233 S N -1.744 114.043 115.700 0.146 0.000 2.603 233 S HA -0.046 4.426 4.470 0.005 0.000 0.220 233 S C 1.419 176.070 174.600 0.085 0.000 0.967 233 S CA 0.082 58.386 58.200 0.173 0.000 0.920 233 S CB -0.161 63.082 63.200 0.071 0.000 0.773 233 S HN 0.436 nan 8.310 nan 0.000 0.529 234 E N 0.936 121.206 120.200 0.117 0.000 2.268 234 E HA -0.145 4.208 4.350 0.005 0.000 0.195 234 E C 1.531 178.154 176.600 0.039 0.000 0.995 234 E CA 1.196 57.638 56.400 0.069 0.000 0.836 234 E CB -0.412 29.369 29.700 0.134 0.000 0.763 234 E HN 0.966 nan 8.360 nan 0.000 0.491 235 Y N 1.793 122.099 120.300 0.010 0.000 2.181 235 Y HA -0.225 4.327 4.550 0.004 0.000 0.284 235 Y C 1.336 177.110 175.900 -0.211 0.000 1.179 235 Y CA 1.413 59.547 58.100 0.057 0.000 1.179 235 Y CB -0.636 37.854 38.460 0.049 0.000 0.973 235 Y HN -0.016 nan 8.280 nan 0.000 0.519 236 D N 0.025 119.798 120.400 -1.045 0.000 2.643 236 D HA 0.147 4.790 4.640 0.005 0.000 0.244 236 D C -0.486 175.494 176.300 -0.533 0.000 1.257 236 D CA -0.271 52.963 54.000 -1.278 0.000 0.831 236 D CB -0.257 39.639 40.800 -1.506 0.000 1.043 236 D HN 0.596 nan 8.370 nan 0.000 0.488 237 Q N -0.167 119.470 119.800 -0.272 0.000 2.451 237 Q HA 0.561 4.904 4.340 0.005 0.000 0.281 237 Q C -0.455 175.537 176.000 -0.013 0.000 1.099 237 Q CA -1.310 54.424 55.803 -0.115 0.000 0.806 237 Q CB 3.158 31.835 28.738 -0.102 0.000 1.419 237 Q HN 0.131 nan 8.270 nan 0.000 0.427 238 V N -1.354 118.567 119.914 0.012 0.000 2.850 238 V HA 0.576 4.699 4.120 0.005 0.000 0.315 238 V C -0.129 175.991 176.094 0.043 0.000 1.064 238 V CA -1.179 61.147 62.300 0.042 0.000 0.979 238 V CB 0.899 32.752 31.823 0.051 0.000 1.039 238 V HN 0.656 nan 8.190 nan 0.000 0.452 239 L N 2.150 123.405 121.223 0.054 0.000 2.461 239 L HA 0.166 4.509 4.340 0.005 0.000 0.272 239 L C 1.523 178.421 176.870 0.047 0.000 1.197 239 L CA 0.282 55.154 54.840 0.053 0.000 0.836 239 L CB 1.169 43.262 42.059 0.057 0.000 1.105 239 L HN 0.674 nan 8.230 nan 0.000 0.477 240 V N 2.560 122.502 119.914 0.046 0.000 2.453 240 V HA -0.158 3.964 4.120 0.005 0.000 0.247 240 V C 2.264 178.383 176.094 0.042 0.000 1.048 240 V CA 1.840 64.168 62.300 0.046 0.000 1.049 240 V CB -0.396 31.455 31.823 0.047 0.000 0.672 240 V HN 1.027 nan 8.190 nan 0.000 0.457 241 E N 0.258 120.481 120.200 0.038 0.000 2.338 241 E HA -0.082 4.271 4.350 0.005 0.000 0.197 241 E C 1.043 177.662 176.600 0.031 0.000 1.007 241 E CA 1.068 57.486 56.400 0.030 0.000 0.849 241 E CB -0.019 29.694 29.700 0.022 0.000 0.774 241 E HN 0.520 nan 8.360 nan 0.000 0.506 242 S N 1.128 116.850 115.700 0.037 0.000 2.387 242 S HA 0.126 4.598 4.470 0.005 0.000 0.211 242 S C -0.473 174.153 174.600 0.042 0.000 1.055 242 S CA -0.370 57.852 58.200 0.037 0.000 1.133 242 S CB 0.498 63.719 63.200 0.034 0.000 1.235 242 S HN 0.166 nan 8.310 nan 0.000 0.425 243 D N 2.699 123.125 120.400 0.043 0.000 2.411 243 D HA -0.146 4.497 4.640 0.005 0.000 0.226 243 D C 1.390 177.718 176.300 0.047 0.000 0.988 243 D CA 0.736 54.765 54.000 0.048 0.000 0.938 243 D CB -0.008 40.823 40.800 0.052 0.000 0.883 243 D HN 0.519 nan 8.370 nan 0.000 0.525 244 N N 0.349 119.074 118.700 0.042 0.000 2.173 244 N HA -0.101 4.642 4.740 0.005 0.000 0.184 244 N C -0.021 175.515 175.510 0.043 0.000 1.025 244 N CA 0.673 53.746 53.050 0.039 0.000 0.852 244 N CB 0.279 38.785 38.487 0.033 0.000 0.998 244 N HN 0.282 nan 8.380 nan 0.000 0.427 245 E N 0.615 120.844 120.200 0.047 0.000 2.248 245 E HA 0.171 4.523 4.350 0.005 0.000 0.272 245 E C -0.522 176.118 176.600 0.067 0.000 1.008 245 E CA -0.621 55.811 56.400 0.053 0.000 0.856 245 E CB 1.351 31.084 29.700 0.054 0.000 1.120 245 E HN 0.179 nan 8.360 nan 0.000 0.397 246 N N 1.646 120.391 118.700 0.076 0.000 2.497 246 N HA 0.016 4.759 4.740 0.005 0.000 0.271 246 N C 0.614 176.203 175.510 0.132 0.000 1.142 246 N CA -0.041 53.068 53.050 0.100 0.000 0.965 246 N CB 0.611 39.156 38.487 0.097 0.000 1.077 246 N HN 0.410 nan 8.380 nan 0.000 0.462 247 R N 2.236 122.812 120.500 0.127 0.000 2.075 247 R HA -0.158 4.185 4.340 0.005 0.000 0.232 247 R C 1.926 178.355 176.300 0.216 0.000 1.126 247 R CA 1.377 57.563 56.100 0.144 0.000 0.963 247 R CB -0.197 30.166 30.300 0.105 0.000 0.858 247 R HN 0.618 nan 8.270 nan 0.000 0.435 248 M N 1.132 120.895 119.600 0.271 0.000 2.159 248 M HA -0.158 4.324 4.480 0.005 0.000 0.263 248 M C 1.818 178.339 176.300 0.368 0.000 1.063 248 M CA 1.743 57.258 55.300 0.358 0.000 1.110 248 M CB -0.035 32.834 32.600 0.449 0.000 1.374 248 M HN 0.028 nan 8.290 nan 0.000 0.411 249 E N -0.868 119.548 120.200 0.361 0.000 2.216 249 E HA -0.213 4.139 4.350 0.005 0.000 0.192 249 E C 1.798 178.516 176.600 0.197 0.000 0.988 249 E CA 1.022 57.586 56.400 0.274 0.000 0.834 249 E CB 0.016 29.834 29.700 0.197 0.000 0.772 249 E HN 0.634 nan 8.360 nan 0.000 0.479 250 E N 0.154 120.475 120.200 0.202 0.000 2.051 250 E HA -0.145 4.208 4.350 0.005 0.000 0.192 250 E C 1.896 178.657 176.600 0.267 0.000 0.991 250 E CA 1.927 58.443 56.400 0.193 0.000 0.799 250 E CB -0.136 29.665 29.700 0.167 0.000 0.748 250 E HN 0.075 nan 8.360 nan 0.000 0.449 251 S N 0.427 116.336 115.700 0.348 0.000 2.370 251 S HA -0.200 4.273 4.470 0.005 0.000 0.226 251 S C 1.848 176.772 174.600 0.540 0.000 1.033 251 S CA 1.399 59.923 58.200 0.541 0.000 1.011 251 S CB -0.346 63.221 63.200 0.611 0.000 0.852 251 S HN 0.259 nan 8.310 nan 0.000 0.457 252 K N 1.309 121.870 120.400 0.267 0.000 2.063 252 K HA -0.105 4.218 4.320 0.005 0.000 0.208 252 K C 2.206 178.855 176.600 0.081 0.000 1.048 252 K CA 1.252 57.483 56.287 -0.092 0.000 0.928 252 K CB -0.305 32.066 32.500 -0.215 0.000 0.713 252 K HN 0.342 nan 8.250 nan 0.000 0.442 253 A N 0.889 123.794 122.820 0.142 0.000 1.872 253 A HA -0.099 4.224 4.320 0.005 0.000 0.214 253 A C 1.991 179.685 177.584 0.183 0.000 1.187 253 A CA 0.990 53.109 52.037 0.136 0.000 0.614 253 A CB -0.581 18.492 19.000 0.121 0.000 0.826 253 A HN 0.350 nan 8.150 nan 0.000 0.442 254 L N -1.442 119.941 121.223 0.267 0.000 2.079 254 L HA -0.114 4.229 4.340 0.005 0.000 0.210 254 L C 2.132 179.184 176.870 0.303 0.000 1.081 254 L CA 2.046 57.097 54.840 0.352 0.000 0.752 254 L CB -0.745 41.627 42.059 0.521 0.000 0.896 254 L HN 0.416 nan 8.230 nan 0.000 0.433 255 F N 0.493 120.411 119.950 -0.053 0.000 2.075 255 F HA -0.221 4.308 4.527 0.004 0.000 0.297 255 F C 2.735 178.453 175.800 -0.137 0.000 1.113 255 F CA 1.962 59.683 58.000 -0.465 0.000 1.218 255 F CB -0.400 38.362 39.000 -0.396 0.000 0.984 255 F HN 0.125 nan 8.300 nan 0.000 0.472 256 R N 0.289 120.807 120.500 0.029 0.000 2.105 256 R HA -0.142 4.201 4.340 0.005 0.000 0.239 256 R C 1.931 178.224 176.300 -0.013 0.000 1.135 256 R CA 2.401 58.487 56.100 -0.025 0.000 0.967 256 R CB -1.287 29.042 30.300 0.048 0.000 0.861 256 R HN 0.322 nan 8.270 nan 0.000 0.442 257 T N 1.262 115.855 114.554 0.065 0.000 2.674 257 T HA -0.055 4.298 4.350 0.005 0.000 0.265 257 T C 1.705 176.506 174.700 0.169 0.000 1.039 257 T CA 1.406 63.586 62.100 0.132 0.000 1.150 257 T CB -0.133 68.845 68.868 0.183 0.000 0.864 257 T HN 0.064 nan 8.240 nan 0.000 0.427 258 I N 1.216 121.874 120.570 0.147 0.000 2.179 258 I HA -0.102 4.071 4.170 0.005 0.000 0.242 258 I C 2.390 178.587 176.117 0.135 0.000 1.088 258 I CA 1.046 62.468 61.300 0.202 0.000 1.357 258 I CB -1.092 37.009 38.000 0.168 0.000 1.051 258 I HN 0.197 nan 8.210 nan 0.000 0.409 259 I N 1.239 121.702 120.570 -0.178 0.000 2.127 259 I HA -0.284 3.889 4.170 0.005 0.000 0.241 259 I C 2.683 178.801 176.117 0.001 0.000 1.075 259 I CA 2.308 63.484 61.300 -0.206 0.000 1.334 259 I CB -1.820 35.923 38.000 -0.428 0.000 1.040 259 I HN 0.322 nan 8.210 nan 0.000 0.405 260 T N -2.175 112.389 114.554 0.017 0.000 3.072 260 T HA -0.185 4.168 4.350 0.005 0.000 0.266 260 T C 0.881 175.632 174.700 0.086 0.000 1.127 260 T CA -0.089 62.031 62.100 0.033 0.000 1.107 260 T CB -0.965 67.917 68.868 0.023 0.000 0.910 260 T HN 0.152 nan 8.240 nan 0.000 0.513 261 Y N 3.986 124.315 120.300 0.047 0.000 2.804 261 Y HA 0.171 4.723 4.550 0.004 0.000 0.338 261 Y C -1.601 174.257 175.900 -0.071 0.000 1.252 261 Y CA -2.499 55.623 58.100 0.037 0.000 1.576 261 Y CB 0.625 39.109 38.460 0.040 0.000 1.223 261 Y HN 0.042 nan 8.280 nan 0.000 0.536 262 P HA -0.222 nan 4.420 nan 0.000 0.216 262 P C 0.980 177.847 177.300 -0.721 0.000 1.150 262 P CA 1.879 64.512 63.100 -0.779 0.000 0.843 262 P CB 0.013 30.882 31.700 -1.385 0.000 0.787 263 W N -2.265 118.660 121.300 -0.625 0.000 3.256 263 W HA 0.224 4.886 4.660 0.004 0.000 0.269 263 W C 0.961 177.437 176.519 -0.071 0.000 1.310 263 W CA 0.256 57.392 57.345 -0.348 0.000 1.673 263 W CB -0.621 28.611 29.460 -0.380 0.000 1.115 263 W HN 0.038 nan 8.180 nan 0.000 0.686 264 F N 0.083 120.159 119.950 0.210 0.000 2.695 264 F HA -0.008 4.522 4.527 0.005 0.000 0.303 264 F C 2.298 178.115 175.800 0.028 0.000 1.091 264 F CA -0.161 57.921 58.000 0.137 0.000 1.300 264 F CB -0.044 39.043 39.000 0.145 0.000 1.071 264 F HN -0.179 nan 8.300 nan 0.000 0.578 265 Q N 1.454 121.324 119.800 0.116 0.000 2.197 265 Q HA -0.205 4.138 4.340 0.005 0.000 0.207 265 Q C 1.502 177.529 176.000 0.044 0.000 0.984 265 Q CA 1.856 57.673 55.803 0.023 0.000 0.869 265 Q CB -0.348 28.346 28.738 -0.073 0.000 0.906 265 Q HN 0.374 nan 8.270 nan 0.000 0.426 266 N N -0.744 118.005 118.700 0.082 0.000 2.376 266 N HA 0.006 4.749 4.740 0.005 0.000 0.177 266 N C 0.056 175.625 175.510 0.098 0.000 1.024 266 N CA 0.368 53.467 53.050 0.082 0.000 0.893 266 N CB 0.204 38.748 38.487 0.095 0.000 0.980 266 N HN 0.047 nan 8.380 nan 0.000 0.439 267 S N 0.522 116.305 115.700 0.138 0.000 2.614 267 S HA 0.245 4.718 4.470 0.005 0.000 0.265 267 S C 0.314 174.941 174.600 0.045 0.000 1.303 267 S CA -0.497 57.758 58.200 0.093 0.000 1.000 267 S CB 1.461 64.703 63.200 0.071 0.000 0.935 267 S HN 0.038 nan 8.310 nan 0.000 0.551 268 S N 0.949 116.670 115.700 0.035 0.000 2.541 268 S HA 0.524 4.997 4.470 0.005 0.000 0.283 268 S C -0.611 174.000 174.600 0.017 0.000 1.196 268 S CA -0.758 57.478 58.200 0.060 0.000 1.062 268 S CB 1.127 64.416 63.200 0.148 0.000 1.009 268 S HN 0.435 nan 8.310 nan 0.000 0.502 269 V N 3.826 123.742 119.914 0.003 0.000 2.417 269 V HA 0.495 4.617 4.120 0.005 0.000 0.291 269 V C -0.509 175.632 176.094 0.077 0.000 1.024 269 V CA -0.521 61.779 62.300 0.001 0.000 0.861 269 V CB 1.064 32.859 31.823 -0.047 0.000 0.985 269 V HN 0.760 nan 8.190 nan 0.000 0.436 270 I N 5.711 126.355 120.570 0.124 0.000 2.437 270 I HA 0.330 4.503 4.170 0.005 0.000 0.279 270 I C -0.726 175.431 176.117 0.066 0.000 1.028 270 I CA -0.625 60.738 61.300 0.105 0.000 1.142 270 I CB 1.689 39.770 38.000 0.135 0.000 1.266 270 I HN 0.403 nan 8.210 nan 0.000 0.461 271 L N 6.993 128.186 121.223 -0.051 0.000 2.319 271 L HA 0.393 4.736 4.340 0.005 0.000 0.280 271 L C -1.123 175.583 176.870 -0.274 0.000 1.099 271 L CA 0.532 55.312 54.840 -0.100 0.000 0.828 271 L CB 0.167 42.078 42.059 -0.247 0.000 1.150 271 L HN 0.273 nan 8.230 nan 0.000 0.442 272 F N 6.076 125.998 119.950 -0.047 0.000 2.359 272 F HA 0.351 4.880 4.527 0.004 0.000 0.369 272 F C -0.119 175.653 175.800 -0.046 0.000 1.084 272 F CA -0.537 57.453 58.000 -0.017 0.000 1.096 272 F CB 0.834 39.818 39.000 -0.027 0.000 1.335 272 F HN 0.222 nan 8.300 nan 0.000 0.457 273 L N 3.690 124.955 121.223 0.070 0.000 2.404 273 L HA 0.163 4.505 4.340 0.005 0.000 0.277 273 L C 0.317 177.298 176.870 0.186 0.000 1.184 273 L CA -0.225 54.666 54.840 0.086 0.000 1.013 273 L CB -0.489 41.662 42.059 0.153 0.000 1.318 273 L HN 0.527 nan 8.230 nan 0.000 0.435 274 N N 3.088 121.879 118.700 0.153 0.000 2.347 274 N HA 0.109 4.852 4.740 0.005 0.000 0.253 274 N C 0.197 175.767 175.510 0.099 0.000 1.274 274 N CA -0.137 53.002 53.050 0.148 0.000 0.941 274 N CB 0.534 39.093 38.487 0.119 0.000 1.200 274 N HN 0.324 nan 8.380 nan 0.000 0.514 275 K N -0.845 119.599 120.400 0.074 0.000 3.117 275 K HA -0.251 4.072 4.320 0.005 0.000 0.269 275 K C 0.597 177.222 176.600 0.042 0.000 1.098 275 K CA 0.921 57.234 56.287 0.044 0.000 0.785 275 K CB -1.547 30.976 32.500 0.039 0.000 1.242 275 K HN 0.755 nan 8.250 nan 0.000 0.491 276 K N 0.646 121.077 120.400 0.052 0.000 2.103 276 K HA -0.211 4.111 4.320 0.005 0.000 0.207 276 K C 1.420 178.016 176.600 -0.007 0.000 1.048 276 K CA 2.074 58.374 56.287 0.021 0.000 0.930 276 K CB -0.168 32.358 32.500 0.044 0.000 0.716 276 K HN 0.376 nan 8.250 nan 0.000 0.444 277 D N 1.515 121.917 120.400 0.004 0.000 2.264 277 D HA -0.156 4.487 4.640 0.005 0.000 0.208 277 D C 1.943 178.246 176.300 0.004 0.000 0.966 277 D CA 0.845 54.843 54.000 -0.002 0.000 0.864 277 D CB -0.207 40.593 40.800 -0.000 0.000 0.933 277 D HN 0.365 nan 8.370 nan 0.000 0.499 278 L N -0.409 120.821 121.223 0.011 0.000 2.095 278 L HA -0.016 4.327 4.340 0.005 0.000 0.204 278 L C 2.499 179.376 176.870 0.012 0.000 1.080 278 L CA 0.263 55.116 54.840 0.022 0.000 0.759 278 L CB -0.396 41.681 42.059 0.030 0.000 0.914 278 L HN 0.052 nan 8.230 nan 0.000 0.439 279 L N 0.565 121.793 121.223 0.008 0.000 2.079 279 L HA -0.231 4.112 4.340 0.005 0.000 0.210 279 L C 2.355 179.183 176.870 -0.070 0.000 1.081 279 L CA 1.795 56.626 54.840 -0.015 0.000 0.752 279 L CB -0.599 41.422 42.059 -0.064 0.000 0.896 279 L HN 0.265 nan 8.230 nan 0.000 0.433 280 E N -0.858 119.305 120.200 -0.061 0.000 2.204 280 E HA -0.219 4.134 4.350 0.005 0.000 0.195 280 E C 1.807 178.370 176.600 -0.061 0.000 0.990 280 E CA 1.274 57.636 56.400 -0.063 0.000 0.821 280 E CB 0.087 29.762 29.700 -0.041 0.000 0.750 280 E HN 0.706 nan 8.360 nan 0.000 0.477 281 E N 0.035 120.204 120.200 -0.052 0.000 2.057 281 E HA -0.055 4.298 4.350 0.005 0.000 0.190 281 E C 2.078 178.482 176.600 -0.326 0.000 0.969 281 E CA 0.390 56.759 56.400 -0.053 0.000 0.812 281 E CB 0.087 29.828 29.700 0.068 0.000 0.777 281 E HN 0.086 nan 8.360 nan 0.000 0.455 282 K N 0.719 120.926 120.400 -0.322 0.000 2.097 282 K HA -0.140 4.183 4.320 0.005 0.000 0.206 282 K C 2.110 178.354 176.600 -0.594 0.000 1.049 282 K CA 0.836 56.765 56.287 -0.597 0.000 0.933 282 K CB -0.150 32.277 32.500 -0.122 0.000 0.717 282 K HN 0.053 nan 8.250 nan 0.000 0.442 283 I N 1.208 121.624 120.570 -0.257 0.000 2.830 283 I HA -0.171 4.002 4.170 0.005 0.000 0.263 283 I C 1.771 177.778 176.117 -0.183 0.000 1.230 283 I CA 0.850 62.059 61.300 -0.152 0.000 1.480 283 I CB 0.026 37.934 38.000 -0.154 0.000 1.095 283 I HN 0.124 nan 8.210 nan 0.000 0.455 284 M N -0.632 118.798 119.600 -0.283 0.000 2.319 284 M HA -0.125 4.357 4.480 0.005 0.000 0.265 284 M C 1.841 178.098 176.300 -0.071 0.000 1.068 284 M CA 1.680 56.902 55.300 -0.129 0.000 1.118 284 M CB -1.076 31.498 32.600 -0.044 0.000 1.395 284 M HN 0.477 nan 8.290 nan 0.000 0.435 285 Y N -3.274 116.993 120.300 -0.055 0.000 2.638 285 Y HA 0.417 4.970 4.550 0.004 0.000 0.275 285 Y C 1.119 176.877 175.900 -0.237 0.000 1.122 285 Y CA -0.614 57.413 58.100 -0.121 0.000 1.266 285 Y CB -0.318 38.101 38.460 -0.070 0.000 1.317 285 Y HN -0.019 nan 8.280 nan 0.000 0.501 286 S N 2.119 117.719 115.700 -0.167 0.000 2.422 286 S HA 0.275 4.748 4.470 0.005 0.000 0.308 286 S C -0.855 173.799 174.600 0.090 0.000 1.097 286 S CA -0.623 57.561 58.200 -0.027 0.000 1.099 286 S CB -0.206 62.985 63.200 -0.014 0.000 0.976 286 S HN 0.312 nan 8.310 nan 0.000 0.471 287 H N 4.829 124.096 119.070 0.328 0.000 2.722 287 H HA 0.132 4.690 4.556 0.004 0.000 0.328 287 H C 0.926 176.527 175.328 0.455 0.000 1.067 287 H CA -0.384 55.845 56.048 0.302 0.000 1.447 287 H CB 1.174 31.066 29.762 0.218 0.000 1.469 287 H HN 0.536 nan 8.280 nan 0.000 0.544 288 L N 4.384 125.832 121.223 0.376 0.000 2.201 288 L HA -0.130 4.213 4.340 0.005 0.000 0.212 288 L C 1.865 178.970 176.870 0.391 0.000 1.105 288 L CA 1.049 56.043 54.840 0.257 0.000 0.775 288 L CB -0.378 41.463 42.059 -0.363 0.000 0.913 288 L HN 0.423 nan 8.230 nan 0.000 0.440 289 V N -0.138 120.028 119.914 0.421 0.000 2.392 289 V HA -0.314 3.809 4.120 0.005 0.000 0.249 289 V C 2.236 178.469 176.094 0.232 0.000 1.059 289 V CA 1.954 64.445 62.300 0.317 0.000 1.051 289 V CB -0.963 30.947 31.823 0.146 0.000 0.658 289 V HN 0.455 nan 8.190 nan 0.000 0.455 290 D N -0.634 119.917 120.400 0.252 0.000 2.097 290 D HA -0.156 4.487 4.640 0.005 0.000 0.195 290 D C 1.995 178.260 176.300 -0.059 0.000 0.989 290 D CA 1.696 55.719 54.000 0.040 0.000 0.827 290 D CB -0.270 40.478 40.800 -0.087 0.000 0.966 290 D HN 0.598 nan 8.370 nan 0.000 0.456 291 Y N -1.428 118.974 120.300 0.170 0.000 2.510 291 Y HA 0.186 4.738 4.550 0.004 0.000 0.273 291 Y C 0.409 176.179 175.900 -0.217 0.000 1.119 291 Y CA 0.115 58.236 58.100 0.035 0.000 1.286 291 Y CB 0.253 38.818 38.460 0.175 0.000 1.061 291 Y HN -0.194 nan 8.280 nan 0.000 0.542 292 F N -0.186 119.935 119.950 0.285 0.000 2.809 292 F HA 0.364 4.894 4.527 0.005 0.000 0.369 292 F C -2.099 173.811 175.800 0.184 0.000 1.225 292 F CA -2.549 55.602 58.000 0.252 0.000 1.201 292 F CB 1.306 40.524 39.000 0.362 0.000 1.527 292 F HN -0.177 nan 8.300 nan 0.000 0.565 293 P HA -0.212 nan 4.420 nan 0.000 0.220 293 P C 1.308 178.688 177.300 0.133 0.000 1.144 293 P CA 1.239 64.417 63.100 0.130 0.000 0.800 293 P CB 0.284 32.027 31.700 0.073 0.000 0.772 294 E N -1.666 118.673 120.200 0.232 0.000 2.494 294 E HA -0.101 4.252 4.350 0.005 0.000 0.193 294 E C -0.217 176.444 176.600 0.102 0.000 1.074 294 E CA -0.290 56.248 56.400 0.230 0.000 0.867 294 E CB -0.173 29.749 29.700 0.369 0.000 0.924 294 E HN 0.194 nan 8.360 nan 0.000 0.502 295 Y N 1.545 121.624 120.300 -0.367 0.000 2.436 295 Y HA 0.035 4.588 4.550 0.004 0.000 0.343 295 Y C 0.578 176.273 175.900 -0.342 0.000 1.008 295 Y CA -0.532 57.077 58.100 -0.818 0.000 1.241 295 Y CB 0.610 38.486 38.460 -0.974 0.000 1.153 295 Y HN -0.098 nan 8.280 nan 0.000 0.521 296 D N 3.491 123.600 120.400 -0.485 0.000 2.240 296 D HA 0.046 4.688 4.640 0.005 0.000 0.206 296 D C 1.193 177.096 176.300 -0.662 0.000 0.963 296 D CA 0.832 54.575 54.000 -0.427 0.000 0.863 296 D CB -0.087 40.601 40.800 -0.186 0.000 0.973 296 D HN 0.774 nan 8.370 nan 0.000 0.501 297 G N 1.912 110.116 108.800 -0.994 0.000 2.750 297 G HA2 0.165 4.128 3.960 0.005 0.000 0.250 297 G HA3 0.165 4.128 3.960 0.005 0.000 0.250 297 G C -2.265 172.256 174.900 -0.632 0.000 1.230 297 G CA -0.646 44.049 45.100 -0.675 0.000 0.883 297 G HN -0.001 nan 8.290 nan 0.000 0.573 298 P HA 0.124 nan 4.420 nan 0.000 0.282 298 P C 0.038 177.341 177.300 0.005 0.000 1.274 298 P CA -0.205 62.826 63.100 -0.115 0.000 0.770 298 P CB 0.881 32.551 31.700 -0.050 0.000 0.867 299 Q N 3.378 123.186 119.800 0.013 0.000 2.454 299 Q HA 0.121 4.464 4.340 0.005 0.000 0.247 299 Q C -0.151 175.931 176.000 0.137 0.000 1.028 299 Q CA -0.373 55.524 55.803 0.157 0.000 0.910 299 Q CB 0.425 29.245 28.738 0.136 0.000 1.276 299 Q HN 0.376 nan 8.270 nan 0.000 0.489 300 R N 0.103 120.698 120.500 0.158 0.000 3.418 300 R HA -0.142 4.201 4.340 0.005 0.000 0.274 300 R C -1.142 175.177 176.300 0.031 0.000 1.108 300 R CA 0.931 57.076 56.100 0.076 0.000 0.741 300 R CB -1.650 28.701 30.300 0.085 0.000 1.223 300 R HN 0.829 nan 8.270 nan 0.000 0.434 301 D N -1.091 119.321 120.400 0.020 0.000 2.736 301 D HA 0.391 5.033 4.640 0.005 0.000 0.243 301 D C 0.654 176.918 176.300 -0.059 0.000 1.304 301 D CA 0.385 54.381 54.000 -0.006 0.000 0.934 301 D CB 1.433 42.248 40.800 0.025 0.000 1.382 301 D HN 0.123 nan 8.370 nan 0.000 0.571 302 A N 3.534 126.299 122.820 -0.092 0.000 1.902 302 A HA -0.190 4.132 4.320 0.005 0.000 0.217 302 A C 1.854 179.325 177.584 -0.189 0.000 1.181 302 A CA 1.426 53.373 52.037 -0.150 0.000 0.623 302 A CB -0.293 18.626 19.000 -0.136 0.000 0.818 302 A HN 0.676 nan 8.150 nan 0.000 0.443 303 Q N -0.892 118.819 119.800 -0.148 0.000 2.119 303 Q HA -0.059 4.284 4.340 0.005 0.000 0.201 303 Q C 2.146 178.081 176.000 -0.109 0.000 0.972 303 Q CA 1.237 56.940 55.803 -0.167 0.000 0.847 303 Q CB -0.250 28.428 28.738 -0.100 0.000 0.903 303 Q HN 0.637 nan 8.270 nan 0.000 0.433 304 A N 0.211 123.013 122.820 -0.031 0.000 1.970 304 A HA 0.032 4.355 4.320 0.005 0.000 0.216 304 A C 2.143 179.765 177.584 0.064 0.000 1.170 304 A CA 1.217 53.298 52.037 0.073 0.000 0.645 304 A CB -0.576 18.513 19.000 0.148 0.000 0.816 304 A HN 0.481 nan 8.150 nan 0.000 0.447 305 A N 0.018 122.775 122.820 -0.104 0.000 1.855 305 A HA -0.106 4.216 4.320 0.005 0.000 0.215 305 A C 2.157 179.619 177.584 -0.203 0.000 1.191 305 A CA 1.432 53.272 52.037 -0.327 0.000 0.613 305 A CB -0.536 18.214 19.000 -0.418 0.000 0.829 305 A HN 0.489 nan 8.150 nan 0.000 0.442 306 R N -0.325 120.028 120.500 -0.245 0.000 2.159 306 R HA -0.211 4.132 4.340 0.005 0.000 0.249 306 R C 2.154 178.434 176.300 -0.035 0.000 1.136 306 R CA 1.995 57.908 56.100 -0.313 0.000 0.951 306 R CB -0.358 29.440 30.300 -0.838 0.000 0.876 306 R HN 0.549 nan 8.270 nan 0.000 0.440 307 E N -0.357 119.850 120.200 0.012 0.000 2.106 307 E HA -0.177 4.176 4.350 0.005 0.000 0.192 307 E C 1.780 178.465 176.600 0.141 0.000 0.984 307 E CA 0.867 57.361 56.400 0.155 0.000 0.806 307 E CB -0.319 29.460 29.700 0.132 0.000 0.750 307 E HN 0.286 nan 8.360 nan 0.000 0.458 308 F N 1.707 121.648 119.950 -0.015 0.000 2.051 308 F HA -0.158 4.371 4.527 0.004 0.000 0.296 308 F C 2.265 178.017 175.800 -0.079 0.000 1.122 308 F CA 1.251 59.232 58.000 -0.033 0.000 1.201 308 F CB -0.393 38.557 39.000 -0.083 0.000 0.978 308 F HN -0.131 nan 8.300 nan 0.000 0.472 309 I N 0.010 120.534 120.570 -0.076 0.000 2.151 309 I HA -0.332 3.841 4.170 0.005 0.000 0.243 309 I C 2.405 178.511 176.117 -0.019 0.000 1.080 309 I CA 1.429 62.645 61.300 -0.141 0.000 1.339 309 I CB -0.678 37.297 38.000 -0.041 0.000 1.039 309 I HN 0.301 nan 8.210 nan 0.000 0.409 310 L N 1.195 122.455 121.223 0.061 0.000 2.012 310 L HA -0.252 4.091 4.340 0.005 0.000 0.210 310 L C 2.426 179.282 176.870 -0.023 0.000 1.073 310 L CA 1.999 56.876 54.840 0.062 0.000 0.748 310 L CB -0.781 41.353 42.059 0.126 0.000 0.891 310 L HN 0.118 nan 8.230 nan 0.000 0.431 311 K N -1.146 119.197 120.400 -0.095 0.000 2.097 311 K HA -0.166 4.157 4.320 0.005 0.000 0.206 311 K C 2.058 178.532 176.600 -0.210 0.000 1.049 311 K CA 1.650 57.855 56.287 -0.136 0.000 0.933 311 K CB -0.134 32.286 32.500 -0.134 0.000 0.717 311 K HN 0.360 nan 8.250 nan 0.000 0.442 312 M N -0.420 118.957 119.600 -0.372 0.000 2.082 312 M HA -0.192 4.291 4.480 0.005 0.000 0.258 312 M C 1.864 177.952 176.300 -0.352 0.000 1.069 312 M CA 1.789 56.827 55.300 -0.436 0.000 1.102 312 M CB -0.486 31.731 32.600 -0.639 0.000 1.336 312 M HN 0.126 nan 8.290 nan 0.000 0.404 313 F N -0.394 119.395 119.950 -0.269 0.000 2.259 313 F HA -0.105 4.425 4.527 0.006 0.000 0.298 313 F C 2.362 178.061 175.800 -0.167 0.000 1.088 313 F CA 0.871 58.680 58.000 -0.318 0.000 1.358 313 F CB -0.654 37.984 39.000 -0.603 0.000 1.040 313 F HN -0.158 nan 8.300 nan 0.000 0.505 314 V N -0.476 119.449 119.914 0.017 0.000 2.453 314 V HA -0.221 3.901 4.120 0.005 0.000 0.247 314 V C 1.570 177.675 176.094 0.019 0.000 1.048 314 V CA 1.674 63.987 62.300 0.021 0.000 1.049 314 V CB -0.468 31.334 31.823 -0.035 0.000 0.672 314 V HN 0.188 nan 8.190 nan 0.000 0.457 315 D N 0.082 120.467 120.400 -0.026 0.000 2.348 315 D HA -0.018 4.625 4.640 0.005 0.000 0.216 315 D C 1.802 178.098 176.300 -0.007 0.000 0.970 315 D CA 0.726 54.709 54.000 -0.029 0.000 0.889 315 D CB -0.030 40.733 40.800 -0.061 0.000 0.912 315 D HN 0.355 nan 8.370 nan 0.000 0.524 316 L N 0.163 121.402 121.223 0.027 0.000 2.610 316 L HA 0.006 4.349 4.340 0.005 0.000 0.232 316 L C 0.904 177.807 176.870 0.055 0.000 1.149 316 L CA -0.155 54.717 54.840 0.054 0.000 0.872 316 L CB -0.277 41.850 42.059 0.115 0.000 0.992 316 L HN -0.123 nan 8.230 nan 0.000 0.447 317 N N 1.388 120.122 118.700 0.057 0.000 2.452 317 N HA 0.002 4.745 4.740 0.005 0.000 0.266 317 N C -1.280 174.222 175.510 -0.014 0.000 1.209 317 N CA -1.220 51.835 53.050 0.008 0.000 0.929 317 N CB 1.166 39.656 38.487 0.005 0.000 1.063 317 N HN -0.043 nan 8.380 nan 0.000 0.472 318 P HA -0.072 nan 4.420 nan 0.000 0.217 318 P C -0.570 176.712 177.300 -0.029 0.000 1.150 318 P CA 1.263 64.347 63.100 -0.027 0.000 0.832 318 P CB 0.137 31.816 31.700 -0.035 0.000 0.787 319 D N -0.709 119.670 120.400 -0.035 0.000 2.549 319 D HA 0.087 4.730 4.640 0.005 0.000 0.251 319 D C 0.556 176.834 176.300 -0.038 0.000 1.153 319 D CA -0.619 53.360 54.000 -0.035 0.000 0.861 319 D CB 1.465 42.242 40.800 -0.038 0.000 1.207 319 D HN -0.054 nan 8.370 nan 0.000 0.543 320 S N 1.462 117.142 115.700 -0.033 0.000 2.595 320 S HA -0.193 4.280 4.470 0.005 0.000 0.235 320 S C 1.126 175.701 174.600 -0.041 0.000 0.974 320 S CA 0.516 58.694 58.200 -0.038 0.000 0.942 320 S CB -0.110 63.072 63.200 -0.030 0.000 0.766 320 S HN 0.389 nan 8.310 nan 0.000 0.536 321 D N 1.629 122.006 120.400 -0.037 0.000 2.221 321 D HA -0.005 4.638 4.640 0.005 0.000 0.204 321 D C 0.736 177.009 176.300 -0.045 0.000 0.982 321 D CA 1.058 55.036 54.000 -0.035 0.000 0.857 321 D CB -0.115 40.666 40.800 -0.031 0.000 0.934 321 D HN 0.427 nan 8.370 nan 0.000 0.475 322 K N -0.003 120.363 120.400 -0.058 0.000 2.118 322 K HA 0.309 4.631 4.320 0.005 0.000 0.267 322 K C -0.803 175.723 176.600 -0.123 0.000 0.991 322 K CA -0.497 55.742 56.287 -0.081 0.000 0.916 322 K CB 0.706 33.159 32.500 -0.078 0.000 1.041 322 K HN -0.181 nan 8.250 nan 0.000 0.455 323 I N 5.521 125.971 120.570 -0.202 0.000 2.389 323 I HA 0.322 4.495 4.170 0.005 0.000 0.288 323 I C -0.237 175.526 176.117 -0.590 0.000 0.999 323 I CA -0.699 60.402 61.300 -0.332 0.000 1.129 323 I CB 1.153 38.966 38.000 -0.311 0.000 1.288 323 I HN 0.588 nan 8.210 nan 0.000 0.444 324 I N 6.758 127.071 120.570 -0.429 0.000 2.315 324 I HA 0.189 4.362 4.170 0.005 0.000 0.291 324 I C -0.798 175.077 176.117 -0.403 0.000 1.006 324 I CA -0.672 60.407 61.300 -0.368 0.000 1.265 324 I CB 0.684 38.630 38.000 -0.090 0.000 1.387 324 I HN 0.294 nan 8.210 nan 0.000 0.475 325 Y N 4.805 125.049 120.300 -0.092 0.000 2.477 325 Y HA 0.281 4.835 4.550 0.005 0.000 0.349 325 Y C 0.826 176.556 175.900 -0.283 0.000 0.977 325 Y CA -0.893 57.104 58.100 -0.172 0.000 1.214 325 Y CB 0.642 39.041 38.460 -0.102 0.000 1.124 325 Y HN 0.505 nan 8.280 nan 0.000 0.521 326 S N 3.584 119.100 115.700 -0.306 0.000 2.578 326 S HA 0.603 5.076 4.470 0.005 0.000 0.283 326 S C -0.891 173.223 174.600 -0.809 0.000 1.195 326 S CA -0.699 57.216 58.200 -0.475 0.000 1.050 326 S CB 1.183 64.107 63.200 -0.460 0.000 1.012 326 S HN 0.665 nan 8.310 nan 0.000 0.511 327 H N 0.848 119.577 119.070 -0.569 0.000 2.947 327 H HA 0.318 4.877 4.556 0.004 0.000 0.354 327 H C -1.532 173.568 175.328 -0.381 0.000 1.085 327 H CA -0.532 55.235 56.048 -0.468 0.000 1.253 327 H CB 1.096 30.633 29.762 -0.375 0.000 1.757 327 H HN 0.572 nan 8.280 nan 0.000 0.523 328 F N 2.333 122.337 119.950 0.091 0.000 2.424 328 F HA 0.311 4.840 4.527 0.004 0.000 0.356 328 F C 1.156 177.043 175.800 0.145 0.000 1.110 328 F CA -0.333 57.717 58.000 0.083 0.000 1.161 328 F CB 1.162 40.186 39.000 0.039 0.000 1.115 328 F HN 0.370 nan 8.300 nan 0.000 0.507 329 T N -0.672 114.081 114.554 0.331 0.000 2.865 329 T HA 0.585 4.938 4.350 0.005 0.000 0.294 329 T C -1.316 173.489 174.700 0.176 0.000 1.119 329 T CA -0.973 61.292 62.100 0.276 0.000 1.007 329 T CB 1.707 70.814 68.868 0.399 0.000 1.225 329 T HN 0.713 nan 8.240 nan 0.000 0.515 330 C N 1.730 121.095 119.300 0.107 0.000 2.547 330 C HA 0.775 5.238 4.460 0.005 0.000 0.327 330 C C 1.583 176.555 174.990 -0.029 0.000 1.076 330 C CA 0.043 59.082 59.018 0.036 0.000 1.390 330 C CB -0.673 27.074 27.740 0.013 0.000 1.918 330 C HN 1.158 nan 8.230 nan 0.000 0.438 331 A N 3.244 126.040 122.820 -0.040 0.000 2.121 331 A HA -0.041 4.282 4.320 0.005 0.000 0.218 331 A C 1.978 179.458 177.584 -0.174 0.000 1.154 331 A CA 2.113 54.076 52.037 -0.123 0.000 0.679 331 A CB -0.449 18.512 19.000 -0.064 0.000 0.795 331 A HN 1.256 nan 8.150 nan 0.000 0.458 332 T N -3.309 111.154 114.554 -0.153 0.000 3.144 332 T HA 0.144 4.497 4.350 0.005 0.000 0.249 332 T C -0.030 174.567 174.700 -0.172 0.000 1.089 332 T CA 0.416 62.398 62.100 -0.196 0.000 0.989 332 T CB -0.153 68.578 68.868 -0.228 0.000 0.992 332 T HN 0.186 nan 8.240 nan 0.000 0.540 333 D N 0.866 121.183 120.400 -0.138 0.000 2.460 333 D HA 0.348 4.991 4.640 0.005 0.000 0.232 333 D C 1.041 177.267 176.300 -0.123 0.000 1.079 333 D CA -0.335 53.599 54.000 -0.110 0.000 0.864 333 D CB 1.497 42.257 40.800 -0.067 0.000 1.048 333 D HN -0.021 nan 8.370 nan 0.000 0.523 334 T N 2.220 116.693 114.554 -0.136 0.000 2.759 334 T HA -0.140 4.213 4.350 0.005 0.000 0.269 334 T C 1.392 176.032 174.700 -0.101 0.000 1.042 334 T CA 0.980 62.992 62.100 -0.146 0.000 1.140 334 T CB 0.140 68.924 68.868 -0.140 0.000 0.864 334 T HN 0.399 nan 8.240 nan 0.000 0.455 335 E N 1.077 121.236 120.200 -0.068 0.000 2.204 335 E HA -0.041 4.312 4.350 0.005 0.000 0.194 335 E C 2.008 178.612 176.600 0.006 0.000 0.989 335 E CA 0.494 56.874 56.400 -0.033 0.000 0.824 335 E CB -0.431 29.246 29.700 -0.039 0.000 0.756 335 E HN 0.605 nan 8.360 nan 0.000 0.477 336 N N 0.314 119.012 118.700 -0.002 0.000 2.251 336 N HA -0.072 4.671 4.740 0.005 0.000 0.181 336 N C 1.668 177.227 175.510 0.082 0.000 1.019 336 N CA 0.352 53.435 53.050 0.055 0.000 0.862 336 N CB 0.259 38.768 38.487 0.037 0.000 0.992 336 N HN -0.002 nan 8.380 nan 0.000 0.429 337 I N 1.680 122.231 120.570 -0.032 0.000 2.315 337 I HA -0.145 4.028 4.170 0.005 0.000 0.248 337 I C 2.391 178.492 176.117 -0.027 0.000 1.117 337 I CA 0.828 62.062 61.300 -0.111 0.000 1.404 337 I CB -1.021 36.762 38.000 -0.362 0.000 1.071 337 I HN 0.181 nan 8.210 nan 0.000 0.419 338 R N 0.142 120.632 120.500 -0.016 0.000 2.097 338 R HA -0.240 4.103 4.340 0.005 0.000 0.236 338 R C 2.361 178.737 176.300 0.127 0.000 1.135 338 R CA 1.952 58.074 56.100 0.037 0.000 0.934 338 R CB -0.631 29.678 30.300 0.015 0.000 0.846 338 R HN 0.215 nan 8.270 nan 0.000 0.431 339 F N 0.972 120.930 119.950 0.013 0.000 2.171 339 F HA -0.202 4.328 4.527 0.004 0.000 0.300 339 F C 1.988 177.810 175.800 0.037 0.000 1.090 339 F CA 1.241 59.258 58.000 0.027 0.000 1.293 339 F CB -0.129 38.885 39.000 0.024 0.000 1.013 339 F HN -0.226 nan 8.300 nan 0.000 0.486 340 V N -0.264 119.717 119.914 0.112 0.000 2.255 340 V HA -0.275 3.847 4.120 0.005 0.000 0.243 340 V C 2.153 178.193 176.094 -0.089 0.000 1.038 340 V CA 2.058 64.349 62.300 -0.015 0.000 1.008 340 V CB -1.041 30.869 31.823 0.146 0.000 0.645 340 V HN 0.396 nan 8.190 nan 0.000 0.449 341 F N 1.301 121.214 119.950 -0.062 0.000 2.269 341 F HA -0.076 4.454 4.527 0.004 0.000 0.301 341 F C 2.212 177.974 175.800 -0.064 0.000 1.082 341 F CA 0.937 58.918 58.000 -0.031 0.000 1.360 341 F CB -0.381 38.612 39.000 -0.013 0.000 1.041 341 F HN 0.066 nan 8.300 nan 0.000 0.512 342 A N 0.321 123.120 122.820 -0.035 0.000 1.883 342 A HA -0.114 4.209 4.320 0.005 0.000 0.217 342 A C 2.413 179.847 177.584 -0.251 0.000 1.186 342 A CA 1.857 53.825 52.037 -0.114 0.000 0.624 342 A CB -1.481 17.467 19.000 -0.086 0.000 0.822 342 A HN 0.441 nan 8.150 nan 0.000 0.444 343 A N -0.896 121.732 122.820 -0.320 0.000 1.968 343 A HA 0.138 4.460 4.320 0.005 0.000 0.217 343 A C 2.195 179.600 177.584 -0.298 0.000 1.169 343 A CA 1.506 53.365 52.037 -0.297 0.000 0.638 343 A CB -0.652 18.174 19.000 -0.290 0.000 0.812 343 A HN 0.341 nan 8.150 nan 0.000 0.446 344 V N 0.471 120.149 119.914 -0.394 0.000 2.323 344 V HA -0.231 3.891 4.120 0.005 0.000 0.244 344 V C 2.520 178.326 176.094 -0.479 0.000 1.041 344 V CA 2.157 64.214 62.300 -0.404 0.000 1.025 344 V CB -0.626 30.996 31.823 -0.335 0.000 0.656 344 V HN 0.645 nan 8.190 nan 0.000 0.451 345 K N 0.301 120.254 120.400 -0.746 0.000 2.034 345 K HA -0.306 4.017 4.320 0.005 0.000 0.214 345 K C 1.803 178.277 176.600 -0.210 0.000 1.051 345 K CA 2.513 58.472 56.287 -0.546 0.000 0.931 345 K CB -0.396 31.795 32.500 -0.516 0.000 0.715 345 K HN 0.457 nan 8.250 nan 0.000 0.446 346 D N -0.246 120.027 120.400 -0.212 0.000 2.144 346 D HA -0.109 4.534 4.640 0.005 0.000 0.199 346 D C 1.776 177.982 176.300 -0.156 0.000 0.984 346 D CA 1.486 55.400 54.000 -0.142 0.000 0.834 346 D CB -0.359 40.357 40.800 -0.141 0.000 0.955 346 D HN 0.316 nan 8.370 nan 0.000 0.465 347 T N 0.445 114.863 114.554 -0.227 0.000 2.777 347 T HA -0.024 4.329 4.350 0.005 0.000 0.266 347 T C 2.177 176.752 174.700 -0.209 0.000 1.040 347 T CA 0.465 62.386 62.100 -0.297 0.000 1.141 347 T CB -0.168 68.406 68.868 -0.489 0.000 0.868 347 T HN 0.140 nan 8.240 nan 0.000 0.444 348 I N 0.725 121.209 120.570 -0.144 0.000 2.163 348 I HA -0.154 4.019 4.170 0.005 0.000 0.243 348 I C 2.268 178.397 176.117 0.021 0.000 1.085 348 I CA 1.345 62.631 61.300 -0.024 0.000 1.347 348 I CB -0.348 37.677 38.000 0.041 0.000 1.044 348 I HN 0.185 nan 8.210 nan 0.000 0.408 349 L N -0.419 120.817 121.223 0.021 0.000 2.072 349 L HA -0.178 4.165 4.340 0.005 0.000 0.205 349 L C 2.697 179.559 176.870 -0.014 0.000 1.079 349 L CA 0.945 55.794 54.840 0.015 0.000 0.752 349 L CB -0.659 41.407 42.059 0.012 0.000 0.906 349 L HN 0.278 nan 8.230 nan 0.000 0.436 350 Q N -0.251 119.525 119.800 -0.040 0.000 2.173 350 Q HA -0.257 4.086 4.340 0.005 0.000 0.208 350 Q C 2.218 178.204 176.000 -0.024 0.000 0.989 350 Q CA 1.727 57.505 55.803 -0.042 0.000 0.872 350 Q CB -0.233 28.462 28.738 -0.071 0.000 0.909 350 Q HN 0.337 nan 8.270 nan 0.000 0.420 351 L N 0.371 121.583 121.223 -0.019 0.000 2.168 351 L HA 0.013 4.356 4.340 0.005 0.000 0.203 351 L C 1.791 178.676 176.870 0.024 0.000 1.078 351 L CA 1.524 56.372 54.840 0.012 0.000 0.780 351 L CB -0.540 41.540 42.059 0.035 0.000 0.939 351 L HN 0.184 nan 8.230 nan 0.000 0.451 352 N N -1.274 117.441 118.700 0.026 0.000 2.395 352 N HA -0.026 4.717 4.740 0.005 0.000 0.175 352 N C 1.836 177.356 175.510 0.017 0.000 1.029 352 N CA 0.326 53.396 53.050 0.032 0.000 0.897 352 N CB 0.373 38.890 38.487 0.050 0.000 0.991 352 N HN 0.274 nan 8.380 nan 0.000 0.441 353 L N 0.874 122.100 121.223 0.005 0.000 2.044 353 L HA -0.039 4.303 4.340 0.005 0.000 0.205 353 L C 0.934 177.804 176.870 -0.000 0.000 1.075 353 L CA 1.084 55.922 54.840 -0.004 0.000 0.747 353 L CB -0.121 41.930 42.059 -0.013 0.000 0.903 353 L HN 0.046 nan 8.230 nan 0.000 0.435 354 K N 0.000 120.400 120.400 0.000 0.000 2.780 354 K HA 0.000 4.323 4.320 0.005 0.000 0.191 354 K CA 0.000 56.288 56.287 0.002 0.000 0.838 354 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 354 K HN 0.000 nan 8.250 nan 0.000 0.543