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 3dfj_1_A DATA FIRST_RESID 45 DATA SEQUENCE ITGGSSAVAG QWPWQVSITY EGVHVcGGSL VSEQWVLSAA HcFPSEHHKE DATA SEQUENCE AYEVKLGAHQ LDSYSEDAKV STLKDIIPHP SYLQEGSQGD IALLQLSRPI DATA SEQUENCE TFSRYIRPIS LPAANASFPN GLHcTVTGWG HVAPSVSLLT PKPLQQLEVP DATA SEQUENCE LISRETcNAL YNIDAKPEEP HFVQEDMVcA GYVEGGKDAc QGDSGGPLSc DATA SEQUENCE PVEGLWYLTG IVSWGDAcGA RNRPGVYTLA SSYASWIQSK VTELQLVP 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 45 I HA 0.000 nan 4.170 nan 0.000 0.288 45 I C 0.000 176.109 176.117 -0.013 0.000 1.063 45 I CA 0.000 61.280 61.300 -0.034 0.000 1.566 45 I CB 0.000 37.959 38.000 -0.069 0.000 1.214 46 T N 3.012 117.562 114.554 -0.007 0.000 2.829 46 T HA 0.608 4.933 4.350 -0.041 0.000 0.282 46 T C 0.925 175.619 174.700 -0.011 0.000 0.990 46 T CA 0.988 63.086 62.100 -0.004 0.000 1.028 46 T CB 1.219 70.088 68.868 0.001 0.000 0.951 46 T HN 1.275 nan 8.240 nan 0.000 0.460 47 G N 2.747 111.536 108.800 -0.018 0.000 2.148 47 G HA2 -0.153 3.782 3.960 -0.041 0.000 0.254 47 G HA3 -0.153 3.782 3.960 -0.041 0.000 0.254 47 G C 0.541 175.424 174.900 -0.028 0.000 0.981 47 G CA 0.317 45.398 45.100 -0.032 0.000 0.670 47 G HN 1.140 nan 8.290 nan 0.000 0.528 48 G N -0.620 108.169 108.800 -0.018 0.000 2.695 48 G HA2 0.877 4.812 3.960 -0.041 0.000 0.213 48 G HA3 0.877 4.812 3.960 -0.041 0.000 0.213 48 G C 0.254 175.151 174.900 -0.006 0.000 1.406 48 G CA 0.692 45.784 45.100 -0.014 0.000 1.049 48 G HN 1.727 nan 8.290 nan 0.000 0.573 49 S N -1.925 113.776 115.700 0.002 0.000 2.627 49 S HA 0.632 5.077 4.470 -0.041 0.000 0.283 49 S C -0.609 174.006 174.600 0.026 0.000 1.127 49 S CA -0.570 57.641 58.200 0.018 0.000 0.863 49 S CB 1.617 64.837 63.200 0.034 0.000 1.121 49 S HN 0.530 nan 8.310 nan 0.000 0.479 50 S N 1.507 117.235 115.700 0.046 0.000 2.510 50 S HA 0.567 5.012 4.470 -0.041 0.000 0.279 50 S C 0.759 175.435 174.600 0.126 0.000 1.284 50 S CA -0.226 58.026 58.200 0.087 0.000 1.059 50 S CB 0.225 63.491 63.200 0.111 0.000 0.901 50 S HN 1.064 nan 8.310 nan 0.000 0.491 51 A N 3.752 126.677 122.820 0.175 0.000 2.346 51 A HA 0.492 4.788 4.320 -0.041 0.000 0.255 51 A C 0.182 177.802 177.584 0.061 0.000 1.113 51 A CA -0.472 51.673 52.037 0.179 0.000 0.798 51 A CB 0.139 19.315 19.000 0.292 0.000 1.073 51 A HN 0.615 nan 8.150 nan 0.000 0.502 52 V N 0.253 120.094 119.914 -0.122 0.000 2.716 52 V HA 0.507 4.602 4.120 -0.041 0.000 0.304 52 V C 1.004 176.800 176.094 -0.497 0.000 1.053 52 V CA -0.263 61.855 62.300 -0.303 0.000 0.984 52 V CB 1.211 32.913 31.823 -0.201 0.000 1.021 52 V HN 1.190 nan 8.190 nan 0.000 0.467 53 A N 2.918 125.348 122.820 -0.649 0.000 2.567 53 A HA 0.455 4.750 4.320 -0.041 0.000 0.240 53 A C 1.517 179.023 177.584 -0.130 0.000 1.053 53 A CA 0.735 52.547 52.037 -0.375 0.000 0.755 53 A CB -0.824 18.116 19.000 -0.100 0.000 0.978 53 A HN 2.252 nan 8.150 nan 0.000 0.507 54 G N 1.260 110.044 108.800 -0.026 0.000 2.179 54 G HA2 -0.354 3.581 3.960 -0.041 0.000 0.260 54 G HA3 -0.354 3.581 3.960 -0.041 0.000 0.260 54 G C 0.951 175.614 174.900 -0.395 0.000 0.977 54 G CA 0.947 45.945 45.100 -0.170 0.000 0.641 54 G HN 1.027 nan 8.290 nan 0.000 0.533 55 Q N -1.206 118.315 119.800 -0.466 0.000 2.167 55 Q HA 0.030 4.346 4.340 -0.041 0.000 0.202 55 Q C 0.627 175.838 176.000 -1.316 0.000 0.970 55 Q CA 1.150 56.449 55.803 -0.841 0.000 0.855 55 Q CB -0.002 28.231 28.738 -0.842 0.000 0.911 55 Q HN 0.726 nan 8.270 nan 0.000 0.438 56 W N 0.549 121.462 121.300 -0.646 0.000 2.148 56 W HA 0.343 4.980 4.660 -0.039 0.000 0.288 56 W C -1.991 173.899 176.519 -1.048 0.000 0.920 56 W CA -1.591 55.099 57.345 -1.092 0.000 1.904 56 W CB 1.306 30.303 29.460 -0.772 0.000 2.083 56 W HN 0.106 nan 8.180 nan 0.000 0.398 57 P HA -0.113 nan 4.420 nan 0.000 0.242 57 P C 0.719 177.961 177.300 -0.096 0.000 1.197 57 P CA 0.990 63.893 63.100 -0.329 0.000 0.765 57 P CB -0.063 31.495 31.700 -0.238 0.000 0.936 58 W N -0.566 120.783 121.300 0.081 0.000 3.003 58 W HA 0.324 4.961 4.660 -0.039 0.000 0.257 58 W C 0.687 177.288 176.519 0.135 0.000 1.308 58 W CA -0.432 56.967 57.345 0.091 0.000 1.529 58 W CB -1.351 28.148 29.460 0.065 0.000 1.115 58 W HN -0.148 nan 8.180 nan 0.000 0.659 59 Q N 3.042 122.879 119.800 0.060 0.000 2.289 59 Q HA 0.303 4.618 4.340 -0.041 0.000 0.273 59 Q C -0.247 175.930 176.000 0.295 0.000 1.029 59 Q CA -0.152 55.739 55.803 0.147 0.000 0.896 59 Q CB 1.010 29.712 28.738 -0.060 0.000 1.182 59 Q HN 0.247 nan 8.270 nan 0.000 0.385 60 V N 0.997 121.127 119.914 0.360 0.000 2.960 60 V HA 0.814 4.909 4.120 -0.041 0.000 0.315 60 V C -0.588 175.821 176.094 0.525 0.000 1.087 60 V CA -0.742 61.797 62.300 0.399 0.000 0.982 60 V CB 1.998 33.987 31.823 0.276 0.000 1.039 60 V HN 0.737 nan 8.190 nan 0.000 0.437 61 S N 2.606 118.539 115.700 0.388 0.000 2.462 61 S HA 0.734 5.179 4.470 -0.041 0.000 0.294 61 S C -0.626 174.100 174.600 0.210 0.000 1.144 61 S CA -0.675 57.731 58.200 0.343 0.000 1.088 61 S CB 0.341 63.549 63.200 0.013 0.000 1.009 61 S HN 0.691 nan 8.310 nan 0.000 0.484 62 I N 4.601 125.253 120.570 0.136 0.000 2.362 62 I HA 0.335 4.480 4.170 -0.041 0.000 0.289 62 I C 0.402 176.561 176.117 0.070 0.000 0.994 62 I CA -0.510 60.873 61.300 0.138 0.000 1.158 62 I CB 2.033 40.148 38.000 0.192 0.000 1.315 62 I HN 0.713 nan 8.210 nan 0.000 0.451 63 T N 2.502 117.156 114.554 0.167 0.000 2.918 63 T HA 0.519 4.844 4.350 -0.041 0.000 0.286 63 T C -1.012 173.812 174.700 0.205 0.000 1.026 63 T CA -0.706 61.473 62.100 0.132 0.000 1.031 63 T CB 1.865 70.777 68.868 0.074 0.000 1.046 63 T HN 0.391 nan 8.240 nan 0.000 0.479 64 Y N 0.974 121.238 120.300 -0.061 0.000 2.338 64 Y HA 0.380 4.908 4.550 -0.037 0.000 0.333 64 Y C 0.367 176.142 175.900 -0.208 0.000 0.968 64 Y CA -0.845 57.087 58.100 -0.280 0.000 1.123 64 Y CB 1.047 39.284 38.460 -0.372 0.000 1.165 64 Y HN 1.039 nan 8.280 nan 0.000 0.452 65 E N 4.305 124.043 120.200 -0.770 0.000 2.328 65 E HA -0.292 4.034 4.350 -0.041 0.000 0.233 65 E C 1.045 177.501 176.600 -0.241 0.000 1.219 65 E CA 0.973 57.053 56.400 -0.533 0.000 0.717 65 E CB -1.376 27.946 29.700 -0.630 0.000 1.210 65 E HN 1.263 nan 8.360 nan 0.000 0.381 66 G N -1.693 107.014 108.800 -0.155 0.000 2.199 66 G HA2 -0.345 3.590 3.960 -0.041 0.000 0.254 66 G HA3 -0.345 3.590 3.960 -0.041 0.000 0.254 66 G C 0.312 175.196 174.900 -0.026 0.000 0.982 66 G CA 0.191 45.246 45.100 -0.074 0.000 0.632 66 G HN 0.382 nan 8.290 nan 0.000 0.529 67 V N 0.938 120.848 119.914 -0.008 0.000 2.398 67 V HA 0.522 4.617 4.120 -0.041 0.000 0.286 67 V C 0.545 176.696 176.094 0.096 0.000 1.026 67 V CA -0.833 61.496 62.300 0.049 0.000 0.868 67 V CB 1.493 33.348 31.823 0.055 0.000 0.982 67 V HN 0.496 nan 8.190 nan 0.000 0.443 68 H N 4.010 123.095 119.070 0.025 0.000 3.107 68 H HA 0.201 4.733 4.556 -0.040 0.000 0.301 68 H C 0.720 176.092 175.328 0.073 0.000 0.981 68 H CA 0.748 56.823 56.048 0.044 0.000 1.443 68 H CB 1.185 30.955 29.762 0.012 0.000 1.479 68 H HN 0.504 nan 8.280 nan 0.000 0.564 69 V N 1.486 121.194 119.914 -0.343 0.000 3.359 69 V HA 0.285 4.380 4.120 -0.041 0.000 0.245 69 V C 0.529 176.434 176.094 -0.315 0.000 1.247 69 V CA 0.297 62.478 62.300 -0.199 0.000 1.145 69 V CB -0.203 31.590 31.823 -0.051 0.000 0.906 69 V HN 0.668 nan 8.190 nan 0.000 0.464 70 c N -0.208 118.084 118.600 -0.512 0.000 3.318 70 c HA 0.841 5.386 4.570 -0.041 0.000 0.322 70 c C 0.715 174.734 174.090 -0.119 0.000 1.398 70 c CA -0.283 55.894 56.329 -0.254 0.000 1.339 70 c CB 1.159 43.531 42.510 -0.231 0.000 1.668 70 c HN 0.701 nan 8.230 nan 0.000 0.462 71 G N -0.258 108.601 108.800 0.098 0.000 2.531 71 G HA2 0.777 4.713 3.960 -0.041 0.000 0.313 71 G HA3 0.777 4.713 3.960 -0.041 0.000 0.313 71 G C -0.289 174.719 174.900 0.180 0.000 1.238 71 G CA 0.219 45.457 45.100 0.230 0.000 0.994 71 G HN 1.374 nan 8.290 nan 0.000 0.493 72 G N -1.761 107.175 108.800 0.225 0.000 2.608 72 G HA2 0.532 4.467 3.960 -0.041 0.000 0.291 72 G HA3 0.532 4.467 3.960 -0.041 0.000 0.291 72 G C -1.381 173.665 174.900 0.242 0.000 1.425 72 G CA -0.331 44.896 45.100 0.212 0.000 0.787 72 G HN 0.847 nan 8.290 nan 0.000 0.484 73 S N -0.473 115.368 115.700 0.234 0.000 2.594 73 S HA 0.481 4.927 4.470 -0.041 0.000 0.296 73 S C -0.651 174.099 174.600 0.250 0.000 1.124 73 S CA -0.484 57.884 58.200 0.279 0.000 1.011 73 S CB 1.667 65.004 63.200 0.229 0.000 1.016 73 S HN 0.752 nan 8.310 nan 0.000 0.485 74 L N 4.892 126.291 121.223 0.294 0.000 2.462 74 L HA 0.294 4.610 4.340 -0.041 0.000 0.272 74 L C 0.798 177.793 176.870 0.207 0.000 1.166 74 L CA 0.601 55.597 54.840 0.260 0.000 0.880 74 L CB 0.800 43.026 42.059 0.278 0.000 1.142 74 L HN 0.623 nan 8.230 nan 0.000 0.473 75 V N 0.725 120.762 119.914 0.205 0.000 3.548 75 V HA 0.511 4.606 4.120 -0.041 0.000 0.279 75 V C 0.359 176.570 176.094 0.195 0.000 1.446 75 V CA 0.722 63.110 62.300 0.146 0.000 1.023 75 V CB -0.427 31.464 31.823 0.113 0.000 0.820 75 V HN 0.875 nan 8.190 nan 0.000 0.438 76 S N 0.062 115.949 115.700 0.312 0.000 2.703 76 S HA 0.319 4.764 4.470 -0.041 0.000 0.273 76 S C 0.687 175.571 174.600 0.474 0.000 1.178 76 S CA 0.131 58.578 58.200 0.413 0.000 0.838 76 S CB 1.176 64.599 63.200 0.371 0.000 1.178 76 S HN 0.484 nan 8.310 nan 0.000 0.494 77 E N 0.260 120.655 120.200 0.326 0.000 2.204 77 E HA -0.198 4.128 4.350 -0.041 0.000 0.195 77 E C 1.377 177.969 176.600 -0.012 0.000 0.990 77 E CA 1.553 57.952 56.400 -0.001 0.000 0.821 77 E CB -0.484 29.075 29.700 -0.235 0.000 0.750 77 E HN 0.763 nan 8.360 nan 0.000 0.477 78 Q N -1.253 118.528 119.800 -0.032 0.000 2.140 78 Q HA 0.198 4.514 4.340 -0.041 0.000 0.227 78 Q C -0.761 174.986 176.000 -0.422 0.000 0.798 78 Q CA -0.590 55.052 55.803 -0.269 0.000 0.987 78 Q CB 0.124 28.602 28.738 -0.433 0.000 1.161 78 Q HN 0.219 nan 8.270 nan 0.000 0.480 79 W N 0.899 122.228 121.300 0.047 0.000 2.702 79 W HA 0.661 5.302 4.660 -0.032 0.000 0.331 79 W C -1.030 175.521 176.519 0.053 0.000 1.049 79 W CA -0.890 56.468 57.345 0.021 0.000 1.230 79 W CB 2.084 31.539 29.460 -0.008 0.000 1.408 79 W HN -0.234 nan 8.180 nan 0.000 0.492 80 V N 4.439 124.537 119.914 0.307 0.000 2.604 80 V HA 0.447 4.543 4.120 -0.041 0.000 0.305 80 V C -0.282 175.931 176.094 0.198 0.000 1.043 80 V CA -1.081 61.353 62.300 0.223 0.000 0.888 80 V CB 1.705 33.629 31.823 0.168 0.000 0.995 80 V HN 0.384 nan 8.190 nan 0.000 0.429 81 L N 3.517 124.842 121.223 0.170 0.000 2.295 81 L HA 0.680 4.995 4.340 -0.041 0.000 0.285 81 L C 0.280 177.236 176.870 0.144 0.000 1.035 81 L CA 0.389 55.312 54.840 0.138 0.000 0.806 81 L CB 1.745 43.876 42.059 0.121 0.000 1.214 81 L HN 0.797 nan 8.230 nan 0.000 0.426 82 S N 1.912 117.693 115.700 0.136 0.000 2.998 82 S HA 0.839 5.284 4.470 -0.041 0.000 0.321 82 S C -1.180 173.471 174.600 0.084 0.000 1.171 82 S CA -0.252 58.039 58.200 0.152 0.000 0.882 82 S CB 1.634 65.010 63.200 0.293 0.000 1.301 82 S HN 0.608 nan 8.310 nan 0.000 0.629 83 A N 0.493 123.308 122.820 -0.008 0.000 2.312 83 A HA 0.764 5.059 4.320 -0.041 0.000 0.326 83 A C 1.047 178.497 177.584 -0.223 0.000 1.172 83 A CA 0.095 52.016 52.037 -0.193 0.000 0.821 83 A CB 0.643 19.405 19.000 -0.397 0.000 1.166 83 A HN 1.281 nan 8.150 nan 0.000 0.493 84 A N 1.215 123.840 122.820 -0.325 0.000 1.972 84 A HA -0.169 4.127 4.320 -0.041 0.000 0.219 84 A C 1.765 179.116 177.584 -0.388 0.000 1.169 84 A CA 1.831 53.640 52.037 -0.379 0.000 0.635 84 A CB -1.067 17.444 19.000 -0.815 0.000 0.810 84 A HN 1.094 nan 8.150 nan 0.000 0.446 85 H N -1.875 116.955 119.070 -0.399 0.000 2.518 85 H HA -0.085 4.438 4.556 -0.054 0.000 0.289 85 H C 1.602 176.830 175.328 -0.167 0.000 1.051 85 H CA 1.373 57.343 56.048 -0.131 0.000 1.280 85 H CB -0.713 29.058 29.762 0.016 0.000 1.380 85 H HN 0.428 nan 8.280 nan 0.000 0.566 86 c N 0.541 118.739 118.600 -0.669 0.000 2.522 86 c HA 0.113 4.659 4.570 -0.041 0.000 0.271 86 c C 0.304 173.804 174.090 -0.983 0.000 1.425 86 c CA -0.023 55.793 56.329 -0.855 0.000 1.751 86 c CB -1.565 40.197 42.510 -1.246 0.000 1.775 86 c HN 0.387 nan 8.230 nan 0.000 0.557 87 F N 1.534 121.408 119.950 -0.126 0.000 2.622 87 F HA 0.306 4.800 4.527 -0.055 0.000 0.338 87 F C -2.099 173.655 175.800 -0.077 0.000 1.334 87 F CA -2.018 55.928 58.000 -0.091 0.000 1.179 87 F CB -0.086 38.808 39.000 -0.176 0.000 1.471 87 F HN -0.033 nan 8.300 nan 0.000 0.576 88 P HA 0.031 nan 4.420 nan 0.000 0.268 88 P C 0.887 178.181 177.300 -0.011 0.000 1.205 88 P CA 0.191 63.226 63.100 -0.109 0.000 0.771 88 P CB 1.409 32.895 31.700 -0.356 0.000 0.858 89 S N 1.432 117.153 115.700 0.035 0.000 2.447 89 S HA -0.169 4.276 4.470 -0.041 0.000 0.233 89 S C 1.391 176.021 174.600 0.050 0.000 1.006 89 S CA 0.785 59.020 58.200 0.059 0.000 0.957 89 S CB -0.679 62.550 63.200 0.048 0.000 0.773 89 S HN 0.640 nan 8.310 nan 0.000 0.507 90 E N 1.358 121.583 120.200 0.043 0.000 2.274 90 E HA -0.108 4.217 4.350 -0.041 0.000 0.194 90 E C 0.155 176.856 176.600 0.168 0.000 0.996 90 E CA 0.373 56.816 56.400 0.072 0.000 0.840 90 E CB -0.843 28.910 29.700 0.089 0.000 0.772 90 E HN 0.738 nan 8.360 nan 0.000 0.491 91 H N 0.534 119.645 119.070 0.069 0.000 2.732 91 H HA 0.127 4.660 4.556 -0.038 0.000 0.351 91 H C -0.482 174.983 175.328 0.228 0.000 1.090 91 H CA -0.425 55.728 56.048 0.175 0.000 1.431 91 H CB 0.481 30.284 29.762 0.069 0.000 1.447 91 H HN 0.141 nan 8.280 nan 0.000 0.582 92 H N 1.822 121.116 119.070 0.373 0.000 2.580 92 H HA 0.007 4.539 4.556 -0.039 0.000 0.322 92 H C 1.266 176.818 175.328 0.373 0.000 1.082 92 H CA -0.313 55.903 56.048 0.281 0.000 1.383 92 H CB 1.248 31.101 29.762 0.151 0.000 1.450 92 H HN 0.618 nan 8.280 nan 0.000 0.505 93 K N 2.701 123.351 120.400 0.416 0.000 2.074 93 K HA -0.196 4.099 4.320 -0.041 0.000 0.209 93 K C 1.496 178.317 176.600 0.368 0.000 1.048 93 K CA 1.779 58.309 56.287 0.405 0.000 0.926 93 K CB 0.222 32.844 32.500 0.203 0.000 0.713 93 K HN 0.785 nan 8.250 nan 0.000 0.444 94 E N -0.109 120.240 120.200 0.248 0.000 2.478 94 E HA -0.114 4.212 4.350 -0.041 0.000 0.198 94 E C 1.174 177.821 176.600 0.078 0.000 1.046 94 E CA 0.953 57.438 56.400 0.142 0.000 0.870 94 E CB 0.115 29.869 29.700 0.089 0.000 0.818 94 E HN 0.393 nan 8.360 nan 0.000 0.527 95 A N 0.122 122.980 122.820 0.063 0.000 2.238 95 A HA 0.148 4.444 4.320 -0.041 0.000 0.210 95 A C 0.072 177.526 177.584 -0.216 0.000 1.179 95 A CA -0.237 51.679 52.037 -0.202 0.000 0.827 95 A CB -0.200 18.509 19.000 -0.484 0.000 0.856 95 A HN 0.144 nan 8.150 nan 0.000 0.488 96 Y N 0.504 120.878 120.300 0.123 0.000 2.335 96 Y HA 0.527 5.056 4.550 -0.036 0.000 0.323 96 Y C 0.617 176.573 175.900 0.094 0.000 1.224 96 Y CA -0.315 57.889 58.100 0.175 0.000 1.241 96 Y CB 0.872 39.495 38.460 0.273 0.000 1.235 96 Y HN 0.249 nan 8.280 nan 0.000 0.492 97 E N 0.626 120.988 120.200 0.269 0.000 2.393 97 E HA 0.624 4.949 4.350 -0.041 0.000 0.273 97 E C -1.662 175.044 176.600 0.177 0.000 0.918 97 E CA -1.035 55.465 56.400 0.167 0.000 0.773 97 E CB 2.872 32.624 29.700 0.086 0.000 1.275 97 E HN 0.233 nan 8.360 nan 0.000 0.451 98 V N 1.930 121.921 119.914 0.128 0.000 2.444 98 V HA 0.308 4.403 4.120 -0.041 0.000 0.294 98 V C -0.437 175.713 176.094 0.094 0.000 1.022 98 V CA -0.751 61.624 62.300 0.127 0.000 0.850 98 V CB 1.589 33.484 31.823 0.120 0.000 0.992 98 V HN 0.497 nan 8.190 nan 0.000 0.426 99 K N 4.858 125.309 120.400 0.086 0.000 2.293 99 K HA 0.727 5.022 4.320 -0.041 0.000 0.267 99 K C -1.424 175.230 176.600 0.090 0.000 1.010 99 K CA -0.523 55.792 56.287 0.046 0.000 0.875 99 K CB 0.978 33.457 32.500 -0.035 0.000 1.106 99 K HN 0.529 nan 8.250 nan 0.000 0.450 100 L N 2.322 123.602 121.223 0.095 0.000 2.322 100 L HA 0.530 4.845 4.340 -0.041 0.000 0.269 100 L C 1.055 177.996 176.870 0.118 0.000 1.012 100 L CA -0.206 54.718 54.840 0.140 0.000 0.815 100 L CB 1.842 43.989 42.059 0.147 0.000 1.295 100 L HN 0.880 nan 8.230 nan 0.000 0.438 101 G N 0.712 109.608 108.800 0.160 0.000 2.179 101 G HA2 -0.118 3.817 3.960 -0.041 0.000 0.257 101 G HA3 -0.118 3.817 3.960 -0.041 0.000 0.257 101 G C 0.163 175.127 174.900 0.106 0.000 1.010 101 G CA 0.201 45.390 45.100 0.148 0.000 0.736 101 G HN 0.956 nan 8.290 nan 0.000 0.513 102 A N -1.108 121.815 122.820 0.172 0.000 2.303 102 A HA 0.819 5.114 4.320 -0.041 0.000 0.317 102 A C 0.532 178.360 177.584 0.406 0.000 1.149 102 A CA 0.701 52.837 52.037 0.165 0.000 0.822 102 A CB 1.082 20.083 19.000 0.002 0.000 1.131 102 A HN 0.909 nan 8.150 nan 0.000 0.493 103 H N 0.727 119.929 119.070 0.219 0.000 2.311 103 H HA 0.257 4.788 4.556 -0.042 0.000 0.289 103 H C 0.096 175.643 175.328 0.364 0.000 1.022 103 H CA 1.042 57.265 56.048 0.292 0.000 1.416 103 H CB 0.149 30.001 29.762 0.150 0.000 1.480 103 H HN 0.620 nan 8.280 nan 0.000 0.609 104 Q N 1.668 121.442 119.800 -0.043 0.000 2.360 104 Q HA 0.204 4.519 4.340 -0.041 0.000 0.254 104 Q C 0.904 176.838 176.000 -0.109 0.000 0.975 104 Q CA -0.290 55.452 55.803 -0.101 0.000 0.912 104 Q CB 1.884 30.573 28.738 -0.082 0.000 1.212 104 Q HN 0.474 nan 8.270 nan 0.000 0.452 105 L N 1.712 122.789 121.223 -0.243 0.000 2.079 105 L HA -0.230 4.086 4.340 -0.041 0.000 0.210 105 L C 0.857 177.603 176.870 -0.207 0.000 1.081 105 L CA 1.155 55.759 54.840 -0.393 0.000 0.752 105 L CB -0.009 41.654 42.059 -0.660 0.000 0.896 105 L HN 0.647 nan 8.230 nan 0.000 0.433 106 D N -0.869 119.450 120.400 -0.136 0.000 2.340 106 D HA 0.032 4.647 4.640 -0.041 0.000 0.220 106 D C 0.623 176.904 176.300 -0.031 0.000 1.039 106 D CA 0.289 54.245 54.000 -0.075 0.000 0.866 106 D CB 0.306 41.071 40.800 -0.058 0.000 0.913 106 D HN 0.104 nan 8.370 nan 0.000 0.523 107 S N 0.108 115.790 115.700 -0.031 0.000 2.554 107 S HA 0.209 4.654 4.470 -0.041 0.000 0.278 107 S C -0.320 174.296 174.600 0.028 0.000 1.242 107 S CA -0.703 57.503 58.200 0.009 0.000 1.051 107 S CB 1.259 64.461 63.200 0.002 0.000 0.986 107 S HN 0.194 nan 8.310 nan 0.000 0.502 108 Y N 2.343 122.619 120.300 -0.040 0.000 2.359 108 Y HA 0.384 4.909 4.550 -0.041 0.000 0.330 108 Y C 0.287 176.159 175.900 -0.047 0.000 1.143 108 Y CA 0.347 58.420 58.100 -0.043 0.000 1.318 108 Y CB 0.546 38.984 38.460 -0.037 0.000 1.234 108 Y HN 0.561 nan 8.280 nan 0.000 0.522 109 S N 4.362 119.477 115.700 -0.976 0.000 2.571 109 S HA 0.247 4.692 4.470 -0.041 0.000 0.284 109 S C 0.044 174.043 174.600 -1.003 0.000 1.128 109 S CA -0.740 56.975 58.200 -0.809 0.000 0.970 109 S CB 1.344 64.287 63.200 -0.428 0.000 1.039 109 S HN 0.916 nan 8.310 nan 0.000 0.485 110 E N 2.111 121.887 120.200 -0.707 0.000 2.409 110 E HA -0.074 4.251 4.350 -0.041 0.000 0.198 110 E C 0.445 176.892 176.600 -0.254 0.000 1.024 110 E CA 0.784 56.971 56.400 -0.356 0.000 0.861 110 E CB 0.179 29.804 29.700 -0.125 0.000 0.788 110 E HN 0.610 nan 8.360 nan 0.000 0.521 111 D N 0.320 120.512 120.400 -0.346 0.000 2.305 111 D HA 0.031 4.646 4.640 -0.041 0.000 0.206 111 D C 0.578 176.755 176.300 -0.204 0.000 0.974 111 D CA 0.227 54.035 54.000 -0.320 0.000 0.871 111 D CB 0.197 40.539 40.800 -0.763 0.000 0.947 111 D HN 0.063 nan 8.370 nan 0.000 0.516 112 A N 1.086 123.773 122.820 -0.223 0.000 2.351 112 A HA 0.377 4.672 4.320 -0.041 0.000 0.257 112 A C 0.354 177.902 177.584 -0.060 0.000 1.087 112 A CA 0.032 51.999 52.037 -0.117 0.000 0.798 112 A CB 0.750 19.667 19.000 -0.138 0.000 1.033 112 A HN -0.184 nan 8.150 nan 0.000 0.488 113 K N 0.708 121.104 120.400 -0.007 0.000 2.498 113 K HA 0.562 4.857 4.320 -0.041 0.000 0.254 113 K C -1.613 175.002 176.600 0.026 0.000 0.933 113 K CA -0.538 55.759 56.287 0.015 0.000 0.806 113 K CB 2.131 34.651 32.500 0.034 0.000 1.301 113 K HN 0.395 nan 8.250 nan 0.000 0.432 114 V N 0.743 120.671 119.914 0.024 0.000 2.555 114 V HA 0.552 4.647 4.120 -0.041 0.000 0.302 114 V C -0.120 175.992 176.094 0.029 0.000 1.038 114 V CA -0.699 61.618 62.300 0.028 0.000 0.887 114 V CB 1.840 33.675 31.823 0.021 0.000 0.991 114 V HN 0.807 nan 8.190 nan 0.000 0.434 115 S N 2.383 118.106 115.700 0.038 0.000 2.570 115 S HA 0.784 5.229 4.470 -0.041 0.000 0.286 115 S C -0.120 174.504 174.600 0.040 0.000 1.099 115 S CA -0.182 58.035 58.200 0.029 0.000 0.913 115 S CB 2.051 65.264 63.200 0.022 0.000 1.085 115 S HN 1.009 nan 8.310 nan 0.000 0.480 116 T N 1.575 116.146 114.554 0.028 0.000 2.880 116 T HA 0.704 5.029 4.350 -0.041 0.000 0.279 116 T C -0.279 174.435 174.700 0.023 0.000 0.990 116 T CA -0.827 61.300 62.100 0.045 0.000 0.938 116 T CB 0.283 69.174 68.868 0.038 0.000 1.206 116 T HN 0.524 nan 8.240 nan 0.000 0.573 117 L N 1.021 122.265 121.223 0.036 0.000 2.346 117 L HA 0.501 4.816 4.340 -0.041 0.000 0.276 117 L C 1.255 178.110 176.870 -0.025 0.000 1.006 117 L CA -1.001 53.830 54.840 -0.016 0.000 0.817 117 L CB 2.157 44.203 42.059 -0.021 0.000 1.272 117 L HN 0.919 nan 8.230 nan 0.000 0.421 118 K N -0.710 119.642 120.400 -0.079 0.000 2.361 118 K HA 0.262 4.557 4.320 -0.041 0.000 0.194 118 K C -0.365 176.199 176.600 -0.060 0.000 1.032 118 K CA 0.076 56.323 56.287 -0.067 0.000 1.048 118 K CB 0.698 33.142 32.500 -0.094 0.000 0.842 118 K HN 0.433 nan 8.250 nan 0.000 0.526 119 D N 0.182 120.532 120.400 -0.083 0.000 2.663 119 D HA 0.398 5.014 4.640 -0.041 0.000 0.233 119 D C -1.683 174.572 176.300 -0.075 0.000 1.240 119 D CA -0.558 53.415 54.000 -0.044 0.000 0.774 119 D CB 1.858 42.658 40.800 0.000 0.000 1.443 119 D HN 0.118 nan 8.370 nan 0.000 0.441 120 I N 2.776 123.298 120.570 -0.081 0.000 2.439 120 I HA 0.424 4.569 4.170 -0.041 0.000 0.285 120 I C -0.417 175.658 176.117 -0.070 0.000 1.021 120 I CA -0.572 60.612 61.300 -0.193 0.000 1.091 120 I CB 1.689 39.481 38.000 -0.347 0.000 1.242 120 I HN 0.251 nan 8.210 nan 0.000 0.439 121 I N 8.466 129.030 120.570 -0.010 0.000 2.502 121 I HA 0.302 4.447 4.170 -0.041 0.000 0.276 121 I C -2.314 173.905 176.117 0.169 0.000 1.057 121 I CA -1.773 59.592 61.300 0.108 0.000 1.163 121 I CB 1.019 39.117 38.000 0.165 0.000 1.288 121 I HN 0.237 nan 8.210 nan 0.000 0.479 122 P HA -0.012 nan 4.420 nan 0.000 0.274 122 P C -0.294 177.026 177.300 0.033 0.000 1.231 122 P CA 0.026 63.162 63.100 0.059 0.000 0.790 122 P CB 0.623 32.353 31.700 0.051 0.000 0.951 123 H N 3.840 122.732 119.070 -0.295 0.000 3.034 123 H HA 0.003 4.665 4.556 0.177 0.000 0.324 123 H C -1.323 173.850 175.328 -0.258 0.000 1.015 123 H CA -0.713 54.939 56.048 -0.661 0.000 1.429 123 H CB 0.449 29.609 29.762 -1.003 0.000 1.429 123 H HN 0.208 nan 8.280 nan 0.000 0.585 124 P HA -0.158 nan 4.420 nan 0.000 0.221 124 P C 1.395 178.675 177.300 -0.033 0.000 1.145 124 P CA 1.623 64.601 63.100 -0.203 0.000 0.795 124 P CB 0.114 31.666 31.700 -0.246 0.000 0.775 125 S N -2.914 112.862 115.700 0.127 0.000 2.522 125 S HA -0.106 4.339 4.470 -0.041 0.000 0.227 125 S C 0.688 175.373 174.600 0.140 0.000 0.986 125 S CA -0.246 58.061 58.200 0.178 0.000 0.929 125 S CB -1.248 62.112 63.200 0.266 0.000 0.769 125 S HN 0.065 nan 8.310 nan 0.000 0.529 126 Y N 2.245 122.564 120.300 0.032 0.000 2.465 126 Y HA 0.429 4.899 4.550 -0.134 0.000 0.331 126 Y C 0.495 176.400 175.900 0.008 0.000 1.102 126 Y CA -0.642 57.462 58.100 0.007 0.000 1.358 126 Y CB 0.242 38.698 38.460 -0.007 0.000 1.213 126 Y HN 0.088 nan 8.280 nan 0.000 0.525 127 L N 2.864 123.727 121.223 -0.600 0.000 2.956 127 L HA 0.295 4.611 4.340 -0.041 0.000 0.188 127 L C 0.370 176.864 176.870 -0.626 0.000 1.348 127 L CA -0.584 53.994 54.840 -0.436 0.000 2.334 127 L CB -0.179 41.736 42.059 -0.241 0.000 2.247 127 L HN 0.406 nan 8.230 nan 0.000 1.007 128 Q N 0.268 119.780 119.800 -0.481 0.000 2.169 128 Q HA 0.189 4.505 4.340 -0.041 0.000 0.234 128 Q C -0.635 175.163 176.000 -0.337 0.000 0.980 128 Q CA -0.620 54.986 55.803 -0.328 0.000 0.941 128 Q CB 1.093 29.725 28.738 -0.177 0.000 1.199 128 Q HN 0.142 nan 8.270 nan 0.000 0.496 129 E N -0.465 119.677 120.200 -0.096 0.000 2.608 129 E HA -0.029 4.297 4.350 -0.041 0.000 0.259 129 E C 0.336 176.909 176.600 -0.045 0.000 0.951 129 E CA 1.122 57.534 56.400 0.021 0.000 0.945 129 E CB -0.116 29.587 29.700 0.005 0.000 0.916 129 E HN 0.781 nan 8.360 nan 0.000 0.477 130 G N 2.977 111.794 108.800 0.029 0.000 2.195 130 G HA2 -0.313 3.623 3.960 -0.041 0.000 0.246 130 G HA3 -0.313 3.623 3.960 -0.041 0.000 0.246 130 G C 0.333 175.254 174.900 0.036 0.000 0.984 130 G CA 0.318 45.416 45.100 -0.004 0.000 0.633 130 G HN 0.713 nan 8.290 nan 0.000 0.525 131 S N 0.121 115.822 115.700 0.003 0.000 2.584 131 S HA 0.479 4.924 4.470 -0.041 0.000 0.270 131 S C 0.839 175.514 174.600 0.126 0.000 1.346 131 S CA 0.204 58.394 58.200 -0.017 0.000 1.018 131 S CB 0.573 63.617 63.200 -0.260 0.000 0.899 131 S HN 0.475 nan 8.310 nan 0.000 0.542 132 Q N 0.432 120.296 119.800 0.105 0.000 2.524 132 Q HA 0.343 4.659 4.340 -0.041 0.000 0.246 132 Q C 1.191 177.301 176.000 0.182 0.000 1.063 132 Q CA 0.797 56.681 55.803 0.135 0.000 0.945 132 Q CB 0.284 29.083 28.738 0.102 0.000 1.292 132 Q HN 1.200 nan 8.270 nan 0.000 0.518 133 G N 1.622 110.493 108.800 0.118 0.000 2.147 133 G HA2 -0.233 3.702 3.960 -0.041 0.000 0.244 133 G HA3 -0.233 3.702 3.960 -0.041 0.000 0.244 133 G C -0.305 174.518 174.900 -0.130 0.000 1.005 133 G CA 0.230 45.255 45.100 -0.126 0.000 0.713 133 G HN 0.698 nan 8.290 nan 0.000 0.515 134 D N 0.418 120.795 120.400 -0.038 0.000 2.545 134 D HA 0.468 5.083 4.640 -0.041 0.000 0.227 134 D C 0.388 176.537 176.300 -0.253 0.000 1.150 134 D CA 0.171 54.040 54.000 -0.218 0.000 1.046 134 D CB -0.464 40.357 40.800 0.034 0.000 1.098 134 D HN 0.591 nan 8.370 nan 0.000 0.502 135 I N 0.719 121.083 120.570 -0.343 0.000 2.787 135 I HA 0.601 4.746 4.170 -0.041 0.000 0.294 135 I C -2.002 174.042 176.117 -0.121 0.000 1.365 135 I CA -0.630 60.531 61.300 -0.231 0.000 1.029 135 I CB 1.747 39.522 38.000 -0.375 0.000 1.313 135 I HN 0.212 nan 8.210 nan 0.000 0.431 136 A N 7.296 130.134 122.820 0.031 0.000 2.455 136 A HA 0.725 5.020 4.320 -0.041 0.000 0.300 136 A C -1.887 175.765 177.584 0.113 0.000 1.040 136 A CA -0.492 51.599 52.037 0.089 0.000 0.697 136 A CB 1.645 20.624 19.000 -0.035 0.000 1.265 136 A HN 0.644 nan 8.150 nan 0.000 0.407 137 L N 2.503 123.816 121.223 0.150 0.000 2.276 137 L HA 0.470 4.785 4.340 -0.041 0.000 0.286 137 L C -0.804 176.159 176.870 0.156 0.000 1.061 137 L CA -0.268 54.623 54.840 0.085 0.000 0.807 137 L CB 1.053 42.965 42.059 -0.246 0.000 1.177 137 L HN 0.595 nan 8.230 nan 0.000 0.429 138 L N 4.434 125.768 121.223 0.187 0.000 2.305 138 L HA 0.440 4.755 4.340 -0.041 0.000 0.284 138 L C -0.222 176.674 176.870 0.043 0.000 1.013 138 L CA -0.399 54.452 54.840 0.017 0.000 0.819 138 L CB 1.578 43.559 42.059 -0.129 0.000 1.227 138 L HN 0.595 nan 8.230 nan 0.000 0.417 139 Q N 3.892 123.569 119.800 -0.204 0.000 2.331 139 Q HA 0.444 4.760 4.340 -0.041 0.000 0.257 139 Q C -0.792 174.981 176.000 -0.379 0.000 0.957 139 Q CA -0.636 54.759 55.803 -0.679 0.000 0.923 139 Q CB 1.179 29.395 28.738 -0.870 0.000 1.212 139 Q HN 0.579 nan 8.270 nan 0.000 0.443 140 L N 2.385 123.404 121.223 -0.339 0.000 2.461 140 L HA 0.026 4.341 4.340 -0.041 0.000 0.272 140 L C 1.496 178.255 176.870 -0.185 0.000 1.197 140 L CA -0.198 54.531 54.840 -0.185 0.000 0.836 140 L CB 0.644 42.627 42.059 -0.127 0.000 1.105 140 L HN 0.769 nan 8.230 nan 0.000 0.477 141 S N 0.894 116.529 115.700 -0.108 0.000 2.383 141 S HA -0.045 4.401 4.470 -0.041 0.000 0.229 141 S C 0.655 175.198 174.600 -0.096 0.000 1.030 141 S CA 1.190 59.337 58.200 -0.088 0.000 1.002 141 S CB -0.114 63.059 63.200 -0.045 0.000 0.829 141 S HN 0.464 nan 8.310 nan 0.000 0.467 142 R N 0.208 120.652 120.500 -0.093 0.000 2.740 142 R HA 0.414 4.730 4.340 -0.041 0.000 0.273 142 R C -3.159 173.078 176.300 -0.105 0.000 0.998 142 R CA -2.301 53.744 56.100 -0.092 0.000 0.900 142 R CB 0.506 30.769 30.300 -0.062 0.000 1.223 142 R HN 0.024 nan 8.270 nan 0.000 0.466 143 P HA 0.180 nan 4.420 nan 0.000 0.271 143 P C -0.207 177.030 177.300 -0.105 0.000 1.216 143 P CA -0.374 62.651 63.100 -0.124 0.000 0.776 143 P CB 0.423 32.042 31.700 -0.134 0.000 0.881 144 I N -0.765 119.747 120.570 -0.098 0.000 2.797 144 I HA 0.520 4.666 4.170 -0.041 0.000 0.310 144 I C 0.166 176.180 176.117 -0.171 0.000 0.990 144 I CA -0.425 60.833 61.300 -0.071 0.000 1.228 144 I CB 0.108 38.122 38.000 0.024 0.000 1.406 144 I HN 0.093 nan 8.210 nan 0.000 0.534 145 T N 3.648 118.140 114.554 -0.103 0.000 2.767 145 T HA 0.500 4.826 4.350 -0.041 0.000 0.284 145 T C -0.201 174.506 174.700 0.012 0.000 0.973 145 T CA -0.113 61.905 62.100 -0.136 0.000 0.996 145 T CB 0.090 68.926 68.868 -0.053 0.000 0.927 145 T HN 0.302 nan 8.240 nan 0.000 0.456 146 F N 2.432 122.413 119.950 0.051 0.000 2.506 146 F HA 0.376 4.878 4.527 -0.043 0.000 0.351 146 F C 1.444 177.279 175.800 0.059 0.000 1.136 146 F CA -0.445 57.592 58.000 0.062 0.000 1.298 146 F CB 0.703 39.741 39.000 0.063 0.000 1.145 146 F HN 0.613 nan 8.300 nan 0.000 0.593 147 S N 1.828 117.696 115.700 0.278 0.000 2.794 147 S HA 0.460 4.905 4.470 -0.041 0.000 0.299 147 S C 0.241 174.904 174.600 0.105 0.000 1.179 147 S CA -1.135 57.170 58.200 0.176 0.000 0.838 147 S CB 1.879 65.193 63.200 0.189 0.000 1.206 147 S HN 0.624 nan 8.310 nan 0.000 0.523 148 R N -0.981 119.537 120.500 0.030 0.000 2.237 148 R HA 0.131 4.446 4.340 -0.041 0.000 0.219 148 R C 0.690 176.818 176.300 -0.287 0.000 1.080 148 R CA 1.305 57.316 56.100 -0.148 0.000 0.995 148 R CB -0.354 29.802 30.300 -0.240 0.000 0.875 148 R HN 0.693 nan 8.270 nan 0.000 0.462 149 Y N -1.049 119.243 120.300 -0.015 0.000 2.458 149 Y HA 0.273 4.798 4.550 -0.042 0.000 0.254 149 Y C 0.326 176.229 175.900 0.005 0.000 1.120 149 Y CA 0.019 58.103 58.100 -0.027 0.000 1.282 149 Y CB 0.874 39.326 38.460 -0.013 0.000 1.109 149 Y HN -0.139 nan 8.280 nan 0.000 0.526 150 I N 1.670 122.346 120.570 0.177 0.000 2.521 150 I HA 0.366 4.511 4.170 -0.041 0.000 0.277 150 I C -0.843 175.358 176.117 0.140 0.000 1.054 150 I CA -0.585 60.827 61.300 0.187 0.000 1.117 150 I CB 0.786 38.930 38.000 0.240 0.000 1.217 150 I HN -0.167 nan 8.210 nan 0.000 0.469 151 R N 6.023 126.549 120.500 0.045 0.000 2.673 151 R HA 0.554 4.869 4.340 -0.041 0.000 0.281 151 R C -2.859 173.418 176.300 -0.038 0.000 0.991 151 R CA -2.081 53.931 56.100 -0.146 0.000 0.896 151 R CB 2.709 32.984 30.300 -0.043 0.000 1.201 151 R HN 0.160 nan 8.270 nan 0.000 0.457 152 P HA 0.253 nan 4.420 nan 0.000 0.278 152 P C -0.188 177.081 177.300 -0.051 0.000 1.238 152 P CA -0.408 62.636 63.100 -0.095 0.000 0.794 152 P CB 1.181 32.758 31.700 -0.206 0.000 0.955 153 I N 1.283 121.753 120.570 -0.167 0.000 2.396 153 I HA 0.114 4.259 4.170 -0.041 0.000 0.292 153 I C 0.242 176.162 176.117 -0.329 0.000 0.999 153 I CA -0.407 60.528 61.300 -0.610 0.000 1.310 153 I CB 0.974 38.226 38.000 -1.246 0.000 1.404 153 I HN 0.263 nan 8.210 nan 0.000 0.496 154 S N 7.370 122.868 115.700 -0.338 0.000 2.549 154 S HA 0.286 4.732 4.470 -0.041 0.000 0.283 154 S C -0.199 174.399 174.600 -0.003 0.000 1.320 154 S CA -0.417 57.681 58.200 -0.169 0.000 1.058 154 S CB 0.360 63.373 63.200 -0.311 0.000 0.882 154 S HN 0.387 nan 8.310 nan 0.000 0.498 155 L N 5.170 126.452 121.223 0.098 0.000 2.334 155 L HA 0.424 4.739 4.340 -0.041 0.000 0.277 155 L C -1.809 175.215 176.870 0.257 0.000 1.075 155 L CA -2.034 52.897 54.840 0.152 0.000 0.804 155 L CB 0.662 42.775 42.059 0.090 0.000 1.174 155 L HN 0.403 nan 8.230 nan 0.000 0.438 156 P HA 0.193 nan 4.420 nan 0.000 0.275 156 P C -0.644 176.703 177.300 0.078 0.000 1.228 156 P CA -0.457 62.740 63.100 0.161 0.000 0.786 156 P CB 1.115 32.985 31.700 0.284 0.000 0.927 157 A N 2.400 125.218 122.820 -0.003 0.000 2.429 157 A HA 0.367 4.662 4.320 -0.041 0.000 0.242 157 A C 1.780 179.355 177.584 -0.016 0.000 1.088 157 A CA 0.347 52.376 52.037 -0.014 0.000 0.784 157 A CB -0.539 18.430 19.000 -0.052 0.000 1.038 157 A HN 0.607 nan 8.150 nan 0.000 0.501 158 A N 0.714 123.525 122.820 -0.015 0.000 1.948 158 A HA -0.187 4.108 4.320 -0.041 0.000 0.220 158 A C 1.516 179.069 177.584 -0.051 0.000 1.177 158 A CA 2.281 54.302 52.037 -0.027 0.000 0.636 158 A CB -0.694 18.289 19.000 -0.028 0.000 0.815 158 A HN 0.870 nan 8.150 nan 0.000 0.449 159 N N -0.671 117.988 118.700 -0.069 0.000 2.230 159 N HA 0.394 5.110 4.740 -0.041 0.000 0.202 159 N C 0.094 175.515 175.510 -0.149 0.000 1.119 159 N CA 0.450 53.445 53.050 -0.092 0.000 0.851 159 N CB 0.310 38.748 38.487 -0.081 0.000 0.990 159 N HN 0.457 nan 8.380 nan 0.000 0.497 160 A N 0.980 123.690 122.820 -0.183 0.000 2.492 160 A HA 0.385 4.680 4.320 -0.041 0.000 0.254 160 A C 0.283 177.619 177.584 -0.413 0.000 1.091 160 A CA -0.220 51.599 52.037 -0.364 0.000 0.768 160 A CB 0.046 18.800 19.000 -0.410 0.000 1.028 160 A HN 0.244 nan 8.150 nan 0.000 0.498 161 S N 1.794 117.172 115.700 -0.536 0.000 2.478 161 S HA 0.753 5.199 4.470 -0.041 0.000 0.312 161 S C -0.856 173.407 174.600 -0.561 0.000 1.094 161 S CA -0.537 57.431 58.200 -0.386 0.000 1.081 161 S CB 0.673 63.746 63.200 -0.212 0.000 1.007 161 S HN 0.383 nan 8.310 nan 0.000 0.475 162 F N 3.494 123.394 119.950 -0.083 0.000 2.402 162 F HA 0.498 4.998 4.527 -0.046 0.000 0.355 162 F C -2.011 173.755 175.800 -0.057 0.000 1.123 162 F CA -2.077 55.879 58.000 -0.074 0.000 1.021 162 F CB 1.560 40.520 39.000 -0.068 0.000 1.160 162 F HN 0.405 nan 8.300 nan 0.000 0.451 163 P HA 0.084 nan 4.420 nan 0.000 0.275 163 P C -0.647 176.679 177.300 0.043 0.000 1.228 163 P CA -0.490 62.628 63.100 0.029 0.000 0.786 163 P CB 0.672 32.371 31.700 -0.003 0.000 0.927 164 N N 1.026 119.741 118.700 0.025 0.000 2.293 164 N HA 0.090 4.805 4.740 -0.041 0.000 0.253 164 N C 1.689 177.215 175.510 0.027 0.000 1.248 164 N CA 1.771 54.834 53.050 0.022 0.000 0.845 164 N CB -0.433 38.062 38.487 0.013 0.000 1.073 164 N HN 0.822 nan 8.380 nan 0.000 0.464 165 G N -0.034 108.787 108.800 0.036 0.000 2.217 165 G HA2 -0.289 3.646 3.960 -0.041 0.000 0.246 165 G HA3 -0.289 3.646 3.960 -0.041 0.000 0.246 165 G C 0.087 175.060 174.900 0.121 0.000 0.990 165 G CA 0.123 45.265 45.100 0.070 0.000 0.627 165 G HN 0.573 nan 8.290 nan 0.000 0.522 166 L N 2.424 123.697 121.223 0.084 0.000 2.540 166 L HA 0.349 4.665 4.340 -0.041 0.000 0.276 166 L C 0.720 177.707 176.870 0.196 0.000 1.212 166 L CA 0.006 54.902 54.840 0.093 0.000 0.893 166 L CB -0.089 42.023 42.059 0.089 0.000 1.138 166 L HN 0.354 nan 8.230 nan 0.000 0.491 167 H N 5.154 124.237 119.070 0.023 0.000 2.969 167 H HA 0.218 4.749 4.556 -0.042 0.000 0.269 167 H C -0.131 175.243 175.328 0.077 0.000 1.223 167 H CA -0.971 55.102 56.048 0.043 0.000 1.400 167 H CB 0.205 30.010 29.762 0.073 0.000 1.500 167 H HN 0.685 nan 8.280 nan 0.000 0.486 168 c N 2.068 120.747 118.600 0.132 0.000 2.380 168 c HA 0.435 4.980 4.570 -0.041 0.000 0.393 168 c C 0.738 174.885 174.090 0.096 0.000 1.284 168 c CA -0.572 55.832 56.329 0.125 0.000 2.033 168 c CB 1.577 44.073 42.510 -0.024 0.000 2.165 168 c HN 0.667 nan 8.230 nan 0.000 0.540 169 T N 0.705 115.298 114.554 0.064 0.000 2.848 169 T HA 0.498 4.823 4.350 -0.041 0.000 0.285 169 T C -0.905 173.645 174.700 -0.249 0.000 0.995 169 T CA -0.233 61.798 62.100 -0.115 0.000 0.970 169 T CB 1.541 70.256 68.868 -0.256 0.000 0.976 169 T HN 0.575 nan 8.240 nan 0.000 0.441 170 V N 4.360 124.150 119.914 -0.205 0.000 2.483 170 V HA 0.857 4.952 4.120 -0.041 0.000 0.295 170 V C -0.287 175.634 176.094 -0.290 0.000 1.035 170 V CA -0.178 62.025 62.300 -0.161 0.000 0.896 170 V CB 1.592 33.446 31.823 0.051 0.000 0.986 170 V HN 1.121 nan 8.190 nan 0.000 0.447 171 T N 2.731 117.087 114.554 -0.329 0.000 2.906 171 T HA 0.977 5.303 4.350 -0.041 0.000 0.295 171 T C -0.185 174.322 174.700 -0.322 0.000 1.061 171 T CA -0.234 61.604 62.100 -0.437 0.000 1.000 171 T CB 1.748 70.194 68.868 -0.702 0.000 1.103 171 T HN 1.599 nan 8.240 nan 0.000 0.486 172 G N -0.365 108.186 108.800 -0.414 0.000 2.328 172 G HA2 0.391 4.326 3.960 -0.041 0.000 0.295 172 G HA3 0.391 4.326 3.960 -0.041 0.000 0.295 172 G C -1.360 173.292 174.900 -0.413 0.000 1.413 172 G CA -0.847 44.043 45.100 -0.350 0.000 0.817 172 G HN 0.664 nan 8.290 nan 0.000 0.546 173 W N 1.194 122.442 121.300 -0.088 0.000 3.102 173 W HA 0.393 5.027 4.660 -0.044 0.000 0.401 173 W C 1.063 177.484 176.519 -0.163 0.000 1.070 173 W CA -0.132 57.092 57.345 -0.202 0.000 1.921 173 W CB 0.809 30.013 29.460 -0.425 0.000 1.118 173 W HN 0.819 nan 8.180 nan 0.000 0.647 174 G N 0.209 109.071 108.800 0.102 0.000 2.570 174 G HA2 0.071 4.006 3.960 -0.041 0.000 0.276 174 G HA3 0.071 4.006 3.960 -0.041 0.000 0.276 174 G C -0.305 174.687 174.900 0.154 0.000 1.346 174 G CA -0.361 44.797 45.100 0.097 0.000 1.034 174 G HN 0.039 nan 8.290 nan 0.000 0.512 175 H N -1.071 118.008 119.070 0.016 0.000 2.948 175 H HA 0.069 4.602 4.556 -0.038 0.000 0.351 175 H C 1.570 176.891 175.328 -0.012 0.000 1.079 175 H CA 0.228 56.277 56.048 0.002 0.000 1.407 175 H CB 1.167 30.927 29.762 -0.005 0.000 1.373 175 H HN 0.246 nan 8.280 nan 0.000 0.605 176 V N -0.866 119.106 119.914 0.096 0.000 3.647 176 V HA 0.571 4.667 4.120 -0.041 0.000 0.279 176 V C 0.808 176.917 176.094 0.025 0.000 1.314 176 V CA 0.637 62.960 62.300 0.038 0.000 1.125 176 V CB -0.817 31.013 31.823 0.013 0.000 0.907 176 V HN 0.801 nan 8.190 nan 0.000 0.434 177 A N -0.673 122.169 122.820 0.038 0.000 2.597 177 A HA 0.748 5.043 4.320 -0.041 0.000 0.292 177 A C -3.345 174.266 177.584 0.046 0.000 1.057 177 A CA -1.376 50.675 52.037 0.023 0.000 0.674 177 A CB 0.525 19.525 19.000 -0.001 0.000 1.278 177 A HN 0.047 nan 8.150 nan 0.000 0.416 178 P HA 0.171 nan 4.420 nan 0.000 0.260 178 P C 0.507 177.842 177.300 0.059 0.000 1.172 178 P CA 1.640 64.778 63.100 0.063 0.000 0.760 178 P CB 0.565 32.288 31.700 0.039 0.000 0.773 179 S N -0.200 115.584 115.700 0.139 0.000 3.257 179 S HA -0.135 4.310 4.470 -0.041 0.000 0.300 179 S C 0.318 174.797 174.600 -0.202 0.000 1.275 179 S CA 1.072 59.315 58.200 0.070 0.000 1.023 179 S CB -1.492 61.736 63.200 0.046 0.000 1.180 179 S HN 0.381 nan 8.310 nan 0.000 0.660 180 V N 2.343 122.089 119.914 -0.280 0.000 2.313 180 V HA 0.374 4.469 4.120 -0.041 0.000 0.278 180 V C 0.508 176.329 176.094 -0.455 0.000 1.017 180 V CA -0.523 61.594 62.300 -0.305 0.000 0.823 180 V CB 1.639 33.389 31.823 -0.121 0.000 1.010 180 V HN 0.351 nan 8.190 nan 0.000 0.443 181 S N 4.500 119.883 115.700 -0.528 0.000 2.572 181 S HA 0.316 4.761 4.470 -0.041 0.000 0.279 181 S C -0.010 174.546 174.600 -0.074 0.000 1.341 181 S CA -0.366 57.659 58.200 -0.292 0.000 1.043 181 S CB 0.769 63.878 63.200 -0.151 0.000 0.887 181 S HN 0.612 nan 8.310 nan 0.000 0.516 182 L N 3.981 125.222 121.223 0.029 0.000 2.513 182 L HA 0.191 4.506 4.340 -0.041 0.000 0.272 182 L C -0.482 176.394 176.870 0.010 0.000 1.187 182 L CA 0.567 55.425 54.840 0.031 0.000 0.895 182 L CB -0.260 41.843 42.059 0.074 0.000 1.147 182 L HN 0.527 nan 8.230 nan 0.000 0.483 183 L N 4.431 125.654 121.223 -0.001 0.000 2.417 183 L HA 0.183 4.498 4.340 -0.041 0.000 0.268 183 L C 1.028 177.895 176.870 -0.006 0.000 1.158 183 L CA -0.231 54.604 54.840 -0.009 0.000 0.819 183 L CB 1.034 43.086 42.059 -0.011 0.000 1.112 183 L HN 0.689 nan 8.230 nan 0.000 0.458 184 T N 3.158 117.704 114.554 -0.013 0.000 2.946 184 T HA 0.038 4.364 4.350 -0.041 0.000 0.312 184 T C -1.391 173.302 174.700 -0.011 0.000 1.066 184 T CA -0.771 61.319 62.100 -0.018 0.000 1.138 184 T CB 0.499 69.356 68.868 -0.019 0.000 1.014 184 T HN 0.502 nan 8.240 nan 0.000 0.544 185 P HA 0.193 nan 4.420 nan 0.000 0.255 185 P C -0.461 176.815 177.300 -0.040 0.000 1.301 185 P CA 0.022 63.106 63.100 -0.026 0.000 0.817 185 P CB -0.139 31.551 31.700 -0.017 0.000 1.259 186 K N -0.254 120.137 120.400 -0.016 0.000 3.585 186 K HA -0.086 4.209 4.320 -0.041 0.000 0.275 186 K C -2.337 174.319 176.600 0.093 0.000 1.026 186 K CA -0.160 56.147 56.287 0.034 0.000 0.800 186 K CB -1.550 30.934 32.500 -0.028 0.000 1.401 186 K HN 0.368 nan 8.250 nan 0.000 0.453 187 P HA -0.007 nan 4.420 nan 0.000 0.271 187 P C 0.025 177.271 177.300 -0.091 0.000 1.216 187 P CA -0.606 62.364 63.100 -0.216 0.000 0.771 187 P CB 0.710 32.306 31.700 -0.172 0.000 0.864 188 L N 3.680 124.796 121.223 -0.178 0.000 2.540 188 L HA -0.013 4.302 4.340 -0.041 0.000 0.276 188 L C 0.371 177.091 176.870 -0.250 0.000 1.212 188 L CA 1.063 55.611 54.840 -0.487 0.000 0.893 188 L CB -0.305 41.497 42.059 -0.429 0.000 1.138 188 L HN 0.309 nan 8.230 nan 0.000 0.491 189 Q N 4.668 124.267 119.800 -0.336 0.000 2.235 189 Q HA 0.415 4.730 4.340 -0.041 0.000 0.256 189 Q C -0.918 174.946 176.000 -0.226 0.000 0.951 189 Q CA -0.413 55.280 55.803 -0.184 0.000 0.890 189 Q CB 1.822 30.479 28.738 -0.136 0.000 1.279 189 Q HN 0.770 nan 8.270 nan 0.000 0.444 190 Q N 0.534 120.250 119.800 -0.140 0.000 2.423 190 Q HA 0.804 5.119 4.340 -0.041 0.000 0.278 190 Q C -1.491 174.453 176.000 -0.094 0.000 1.097 190 Q CA -1.080 54.612 55.803 -0.186 0.000 0.809 190 Q CB 2.184 30.866 28.738 -0.095 0.000 1.391 190 Q HN 0.372 nan 8.270 nan 0.000 0.428 191 L N 0.575 121.736 121.223 -0.103 0.000 2.505 191 L HA 0.395 4.710 4.340 -0.041 0.000 0.266 191 L C -1.261 175.611 176.870 0.003 0.000 0.954 191 L CA -0.229 54.600 54.840 -0.018 0.000 0.852 191 L CB 2.341 44.403 42.059 0.005 0.000 1.282 191 L HN 0.895 nan 8.230 nan 0.000 0.403 192 E N 3.834 124.069 120.200 0.058 0.000 2.290 192 E HA 0.530 4.856 4.350 -0.041 0.000 0.277 192 E C -1.260 175.378 176.600 0.063 0.000 1.035 192 E CA -0.431 56.009 56.400 0.066 0.000 0.873 192 E CB 0.926 30.676 29.700 0.084 0.000 1.029 192 E HN 0.541 nan 8.360 nan 0.000 0.419 193 V N 2.682 122.572 119.914 -0.040 0.000 2.623 193 V HA 0.559 4.655 4.120 -0.041 0.000 0.304 193 V C -2.622 173.333 176.094 -0.231 0.000 1.054 193 V CA -2.434 59.757 62.300 -0.181 0.000 0.882 193 V CB 1.392 33.145 31.823 -0.117 0.000 1.002 193 V HN 0.591 nan 8.190 nan 0.000 0.424 194 P HA 0.369 nan 4.420 nan 0.000 0.279 194 P C -0.262 176.956 177.300 -0.137 0.000 1.239 194 P CA -0.317 62.687 63.100 -0.159 0.000 0.789 194 P CB 1.245 32.852 31.700 -0.156 0.000 0.933 195 L N 3.605 124.794 121.223 -0.056 0.000 2.453 195 L HA 0.248 4.564 4.340 -0.041 0.000 0.272 195 L C 0.723 177.572 176.870 -0.034 0.000 1.182 195 L CA 0.142 54.947 54.840 -0.057 0.000 0.858 195 L CB -0.220 41.825 42.059 -0.024 0.000 1.120 195 L HN 0.271 nan 8.230 nan 0.000 0.474 196 I N 2.164 122.719 120.570 -0.024 0.000 2.466 196 I HA 0.167 4.312 4.170 -0.041 0.000 0.289 196 I C 0.372 176.496 176.117 0.013 0.000 1.026 196 I CA -0.459 60.839 61.300 -0.003 0.000 1.078 196 I CB 2.151 40.153 38.000 0.002 0.000 1.249 196 I HN 0.684 nan 8.210 nan 0.000 0.429 197 S N 5.719 121.426 115.700 0.011 0.000 2.566 197 S HA 0.059 4.505 4.470 -0.041 0.000 0.280 197 S C 1.380 175.982 174.600 0.002 0.000 1.343 197 S CA -0.315 57.890 58.200 0.008 0.000 1.036 197 S CB 0.755 63.959 63.200 0.006 0.000 0.866 197 S HN 0.836 nan 8.310 nan 0.000 0.526 198 R N 1.289 121.778 120.500 -0.019 0.000 2.120 198 R HA -0.118 4.197 4.340 -0.041 0.000 0.234 198 R C 1.429 177.696 176.300 -0.054 0.000 1.123 198 R CA 1.717 57.782 56.100 -0.059 0.000 0.975 198 R CB -0.624 29.612 30.300 -0.106 0.000 0.866 198 R HN 0.699 nan 8.270 nan 0.000 0.446 199 E N 0.812 120.999 120.200 -0.021 0.000 2.047 199 E HA -0.082 4.244 4.350 -0.041 0.000 0.191 199 E C 2.012 178.627 176.600 0.024 0.000 0.987 199 E CA 1.953 58.355 56.400 0.003 0.000 0.799 199 E CB -0.273 29.435 29.700 0.013 0.000 0.752 199 E HN 0.284 nan 8.360 nan 0.000 0.449 200 T N -0.068 114.501 114.554 0.026 0.000 2.746 200 T HA -0.195 4.130 4.350 -0.041 0.000 0.267 200 T C 1.991 176.728 174.700 0.063 0.000 1.039 200 T CA 1.185 63.308 62.100 0.039 0.000 1.142 200 T CB -0.555 68.333 68.868 0.032 0.000 0.866 200 T HN 0.322 nan 8.240 nan 0.000 0.444 201 c N 1.998 120.637 118.600 0.065 0.000 2.429 201 c HA -0.082 4.464 4.570 -0.041 0.000 0.277 201 c C 2.703 176.897 174.090 0.174 0.000 1.262 201 c CA 0.709 57.116 56.329 0.129 0.000 1.733 201 c CB -1.404 41.159 42.510 0.089 0.000 2.010 201 c HN 0.498 nan 8.230 nan 0.000 0.483 202 N N 0.881 119.621 118.700 0.066 0.000 2.104 202 N HA -0.098 4.617 4.740 -0.041 0.000 0.190 202 N C 1.878 177.476 175.510 0.147 0.000 1.024 202 N CA 1.777 54.877 53.050 0.085 0.000 0.853 202 N CB -0.554 37.954 38.487 0.035 0.000 1.008 202 N HN 0.655 nan 8.380 nan 0.000 0.424 203 A N 1.049 123.935 122.820 0.110 0.000 1.930 203 A HA -0.026 4.269 4.320 -0.041 0.000 0.217 203 A C 2.423 180.065 177.584 0.096 0.000 1.175 203 A CA 0.768 52.862 52.037 0.095 0.000 0.627 203 A CB -0.598 18.441 19.000 0.067 0.000 0.815 203 A HN 0.205 nan 8.150 nan 0.000 0.443 204 L N -2.338 118.947 121.223 0.103 0.000 2.017 204 L HA -0.196 4.119 4.340 -0.041 0.000 0.208 204 L C 2.505 179.395 176.870 0.034 0.000 1.073 204 L CA 1.458 56.331 54.840 0.056 0.000 0.745 204 L CB -0.673 41.409 42.059 0.038 0.000 0.894 204 L HN 0.449 nan 8.230 nan 0.000 0.432 205 Y N 0.350 120.667 120.300 0.027 0.000 2.333 205 Y HA -0.192 4.340 4.550 -0.030 0.000 0.290 205 Y C 2.299 178.233 175.900 0.057 0.000 1.144 205 Y CA 1.044 59.164 58.100 0.033 0.000 1.228 205 Y CB -0.221 38.252 38.460 0.021 0.000 0.985 205 Y HN 0.283 nan 8.280 nan 0.000 0.542 206 N N 0.213 119.021 118.700 0.179 0.000 2.494 206 N HA 0.004 4.719 4.740 -0.041 0.000 0.182 206 N C -0.035 175.518 175.510 0.072 0.000 1.076 206 N CA 0.560 53.683 53.050 0.121 0.000 0.908 206 N CB -0.154 38.397 38.487 0.107 0.000 0.967 206 N HN 0.247 nan 8.380 nan 0.000 0.449 207 I N 1.941 122.539 120.570 0.047 0.000 2.452 207 I HA -0.040 4.105 4.170 -0.041 0.000 0.287 207 I C 0.003 176.129 176.117 0.016 0.000 1.079 207 I CA -0.036 61.278 61.300 0.023 0.000 1.387 207 I CB 0.308 38.312 38.000 0.007 0.000 1.404 207 I HN -0.035 nan 8.210 nan 0.000 0.522 208 D N 4.143 124.556 120.400 0.021 0.000 2.708 208 D HA -0.182 4.434 4.640 -0.041 0.000 0.236 208 D C 0.302 176.622 176.300 0.034 0.000 1.146 208 D CA 0.917 54.930 54.000 0.022 0.000 0.662 208 D CB -0.759 40.049 40.800 0.013 0.000 1.059 208 D HN 0.662 nan 8.370 nan 0.000 0.428 209 A N 0.133 122.982 122.820 0.048 0.000 2.366 209 A HA 0.443 4.738 4.320 -0.041 0.000 0.249 209 A C 0.645 178.260 177.584 0.051 0.000 1.084 209 A CA 0.131 52.211 52.037 0.072 0.000 0.794 209 A CB 0.779 19.835 19.000 0.093 0.000 1.034 209 A HN 0.132 nan 8.150 nan 0.000 0.491 210 K N 1.854 122.286 120.400 0.053 0.000 2.292 210 K HA 0.395 4.691 4.320 -0.041 0.000 0.257 210 K C -2.024 174.578 176.600 0.003 0.000 0.940 210 K CA -1.809 54.495 56.287 0.028 0.000 0.811 210 K CB 2.126 34.646 32.500 0.034 0.000 1.120 210 K HN 0.413 nan 8.250 nan 0.000 0.428 211 P HA -0.234 nan 4.420 nan 0.000 0.220 211 P C 0.629 177.902 177.300 -0.046 0.000 1.148 211 P CA 1.273 64.356 63.100 -0.027 0.000 0.803 211 P CB 0.331 32.018 31.700 -0.021 0.000 0.782 212 E N 0.676 120.856 120.200 -0.033 0.000 2.427 212 E HA -0.119 4.207 4.350 -0.041 0.000 0.196 212 E C 0.626 177.183 176.600 -0.071 0.000 1.028 212 E CA 0.683 57.059 56.400 -0.041 0.000 0.864 212 E CB -0.215 29.476 29.700 -0.015 0.000 0.813 212 E HN 0.319 nan 8.360 nan 0.000 0.514 213 E N 1.680 121.828 120.200 -0.087 0.000 3.374 213 E HA 0.270 4.595 4.350 -0.041 0.000 0.223 213 E C -2.541 173.853 176.600 -0.342 0.000 1.210 213 E CA -2.393 53.896 56.400 -0.184 0.000 0.987 213 E CB 1.098 30.778 29.700 -0.033 0.000 1.322 213 E HN 0.035 nan 8.360 nan 0.000 0.404 214 P HA 0.141 nan 4.420 nan 0.000 0.271 214 P C -1.037 175.877 177.300 -0.644 0.000 1.216 214 P CA 0.126 63.023 63.100 -0.338 0.000 0.776 214 P CB 0.625 32.187 31.700 -0.229 0.000 0.881 215 H N 1.393 120.395 119.070 -0.113 0.000 2.894 215 H HA 0.472 5.000 4.556 -0.046 0.000 0.367 215 H C -1.449 173.855 175.328 -0.040 0.000 1.144 215 H CA -0.313 55.613 56.048 -0.202 0.000 1.180 215 H CB 1.880 31.455 29.762 -0.311 0.000 1.758 215 H HN 0.403 nan 8.280 nan 0.000 0.541 216 F N 2.082 121.956 119.950 -0.127 0.000 2.588 216 F HA 0.318 4.814 4.527 -0.051 0.000 0.318 216 F C -1.286 174.438 175.800 -0.127 0.000 1.155 216 F CA -0.728 57.207 58.000 -0.109 0.000 0.967 216 F CB 1.208 40.161 39.000 -0.078 0.000 1.236 216 F HN 0.202 nan 8.300 nan 0.000 0.455 217 V N 6.757 126.189 119.914 -0.804 0.000 2.389 217 V HA 0.193 4.288 4.120 -0.041 0.000 0.264 217 V C 0.216 175.774 176.094 -0.892 0.000 1.049 217 V CA -0.475 61.441 62.300 -0.640 0.000 0.932 217 V CB 0.518 32.087 31.823 -0.422 0.000 1.011 217 V HN 0.673 nan 8.190 nan 0.000 0.475 218 Q N 3.023 122.543 119.800 -0.466 0.000 2.407 218 Q HA 0.205 4.520 4.340 -0.041 0.000 0.214 218 Q C 1.105 177.014 176.000 -0.152 0.000 1.043 218 Q CA -0.259 55.399 55.803 -0.242 0.000 0.983 218 Q CB 1.057 29.796 28.738 0.001 0.000 1.211 218 Q HN 0.682 nan 8.270 nan 0.000 0.564 219 E N 0.660 120.837 120.200 -0.038 0.000 2.338 219 E HA -0.162 4.163 4.350 -0.041 0.000 0.197 219 E C 0.422 177.004 176.600 -0.030 0.000 1.007 219 E CA 0.936 57.319 56.400 -0.029 0.000 0.849 219 E CB 0.199 29.902 29.700 0.006 0.000 0.774 219 E HN 0.497 nan 8.360 nan 0.000 0.506 220 D N -0.281 120.113 120.400 -0.011 0.000 2.395 220 D HA 0.025 4.640 4.640 -0.041 0.000 0.226 220 D C 0.264 176.594 176.300 0.051 0.000 1.146 220 D CA 0.066 54.070 54.000 0.006 0.000 0.830 220 D CB -0.005 40.822 40.800 0.046 0.000 0.958 220 D HN 0.059 nan 8.370 nan 0.000 0.501 221 M N -0.085 119.522 119.600 0.011 0.000 2.644 221 M HA 0.499 4.954 4.480 -0.041 0.000 0.304 221 M C -1.043 175.267 176.300 0.016 0.000 1.215 221 M CA -1.176 54.141 55.300 0.027 0.000 0.871 221 M CB 3.444 36.034 32.600 -0.016 0.000 1.740 221 M HN -0.171 nan 8.290 nan 0.000 0.464 222 V N 0.228 120.181 119.914 0.066 0.000 3.130 222 V HA 0.685 4.780 4.120 -0.041 0.000 0.310 222 V C -1.438 174.737 176.094 0.135 0.000 1.158 222 V CA -0.395 61.941 62.300 0.059 0.000 1.029 222 V CB 2.459 34.303 31.823 0.035 0.000 1.057 222 V HN 1.074 nan 8.190 nan 0.000 0.436 223 c N 2.345 121.010 118.600 0.109 0.000 2.630 223 c HA 1.042 5.587 4.570 -0.041 0.000 0.346 223 c C 0.124 174.283 174.090 0.114 0.000 1.245 223 c CA -0.081 56.361 56.329 0.189 0.000 1.804 223 c CB 1.238 43.834 42.510 0.143 0.000 2.279 223 c HN 1.252 nan 8.230 nan 0.000 0.498 224 A N 0.457 123.377 122.820 0.167 0.000 2.540 224 A HA 0.898 5.193 4.320 -0.041 0.000 0.297 224 A C -0.305 177.279 177.584 -0.001 0.000 1.056 224 A CA 0.458 52.494 52.037 -0.001 0.000 0.700 224 A CB 0.988 19.889 19.000 -0.165 0.000 1.280 224 A HN 2.268 nan 8.150 nan 0.000 0.398 225 G N 0.085 108.750 108.800 -0.224 0.000 2.292 225 G HA2 0.438 4.373 3.960 -0.041 0.000 0.194 225 G HA3 0.438 4.373 3.960 -0.041 0.000 0.194 225 G C -1.661 172.837 174.900 -0.671 0.000 1.329 225 G CA -0.146 44.745 45.100 -0.349 0.000 1.100 225 G HN 1.304 nan 8.290 nan 0.000 0.470 226 Y N -1.429 118.879 120.300 0.013 0.000 2.553 226 Y HA 0.572 5.099 4.550 -0.039 0.000 0.347 226 Y C 1.202 177.101 175.900 -0.002 0.000 1.019 226 Y CA -0.656 57.445 58.100 0.002 0.000 1.032 226 Y CB 2.122 40.577 38.460 -0.010 0.000 1.284 226 Y HN 0.316 nan 8.280 nan 0.000 0.466 227 V N 0.252 120.251 119.914 0.141 0.000 2.453 227 V HA -0.132 3.963 4.120 -0.041 0.000 0.247 227 V C 0.417 176.549 176.094 0.063 0.000 1.048 227 V CA 1.340 63.683 62.300 0.072 0.000 1.049 227 V CB -0.471 31.385 31.823 0.054 0.000 0.672 227 V HN 0.743 nan 8.190 nan 0.000 0.457 228 E N 0.007 120.259 120.200 0.086 0.000 2.410 228 E HA 0.418 4.743 4.350 -0.041 0.000 0.255 228 E C 0.556 177.180 176.600 0.039 0.000 1.194 228 E CA 0.514 56.940 56.400 0.044 0.000 0.955 228 E CB 0.106 29.818 29.700 0.020 0.000 0.988 228 E HN 0.362 nan 8.360 nan 0.000 0.461 229 G N -1.418 107.386 108.800 0.006 0.000 2.528 229 G HA2 0.457 4.392 3.960 -0.041 0.000 0.289 229 G HA3 0.457 4.392 3.960 -0.041 0.000 0.289 229 G C 0.599 175.484 174.900 -0.024 0.000 1.192 229 G CA -0.268 44.831 45.100 -0.001 0.000 0.921 229 G HN 0.730 nan 8.290 nan 0.000 0.512 230 G N -0.993 107.795 108.800 -0.019 0.000 2.218 230 G HA2 -0.188 3.747 3.960 -0.041 0.000 0.216 230 G HA3 -0.188 3.747 3.960 -0.041 0.000 0.216 230 G C 0.282 175.156 174.900 -0.042 0.000 0.994 230 G CA 0.278 45.355 45.100 -0.038 0.000 0.637 230 G HN 0.742 nan 8.290 nan 0.000 0.505 231 K N 0.951 121.341 120.400 -0.017 0.000 2.675 231 K HA 0.542 4.837 4.320 -0.041 0.000 0.224 231 K C -1.541 175.136 176.600 0.129 0.000 1.003 231 K CA -0.628 55.669 56.287 0.016 0.000 1.034 231 K CB 1.669 34.098 32.500 -0.118 0.000 1.218 231 K HN 0.206 nan 8.250 nan 0.000 0.507 232 D N 0.383 120.825 120.400 0.069 0.000 2.779 232 D HA 0.320 4.936 4.640 -0.041 0.000 0.331 232 D C -1.160 175.145 176.300 0.007 0.000 1.331 232 D CA -0.500 53.538 54.000 0.063 0.000 0.866 232 D CB 1.867 42.699 40.800 0.053 0.000 1.409 232 D HN 0.403 nan 8.370 nan 0.000 0.486 233 A N 0.085 122.893 122.820 -0.021 0.000 2.386 233 A HA 0.529 4.825 4.320 -0.041 0.000 0.248 233 A C 0.014 177.526 177.584 -0.119 0.000 1.082 233 A CA 0.020 52.012 52.037 -0.074 0.000 0.789 233 A CB 0.159 19.092 19.000 -0.113 0.000 1.025 233 A HN 0.553 nan 8.150 nan 0.000 0.490 234 c N -0.405 118.124 118.600 -0.118 0.000 2.973 234 c HA 0.580 5.125 4.570 -0.041 0.000 0.329 234 c C -0.025 173.938 174.090 -0.212 0.000 1.327 234 c CA -0.740 55.502 56.329 -0.144 0.000 1.632 234 c CB 1.519 44.006 42.510 -0.038 0.000 2.098 234 c HN 0.989 nan 8.230 nan 0.000 0.469 235 Q N 0.804 120.425 119.800 -0.300 0.000 2.263 235 Q HA 0.407 4.723 4.340 -0.041 0.000 0.289 235 Q C 0.820 176.622 176.000 -0.329 0.000 1.061 235 Q CA 0.865 56.453 55.803 -0.358 0.000 0.927 235 Q CB -0.082 28.413 28.738 -0.405 0.000 1.154 235 Q HN 1.400 nan 8.270 nan 0.000 0.378 236 G N 2.775 111.497 108.800 -0.130 0.000 2.238 236 G HA2 -0.212 3.723 3.960 -0.041 0.000 0.217 236 G HA3 -0.212 3.723 3.960 -0.041 0.000 0.217 236 G C 0.336 175.350 174.900 0.191 0.000 0.996 236 G CA 0.140 45.289 45.100 0.081 0.000 0.632 236 G HN 0.661 nan 8.290 nan 0.000 0.503 237 D N 1.035 121.460 120.400 0.043 0.000 2.305 237 D HA 0.147 4.762 4.640 -0.041 0.000 0.206 237 D C 1.966 178.278 176.300 0.020 0.000 0.974 237 D CA 1.031 55.055 54.000 0.040 0.000 0.871 237 D CB 0.147 40.924 40.800 -0.038 0.000 0.947 237 D HN 0.696 nan 8.370 nan 0.000 0.516 238 S N -0.746 114.949 115.700 -0.008 0.000 2.573 238 S HA 0.308 4.754 4.470 -0.041 0.000 0.277 238 S C 1.516 176.125 174.600 0.015 0.000 1.346 238 S CA 0.467 58.683 58.200 0.026 0.000 1.034 238 S CB 1.440 64.737 63.200 0.162 0.000 0.879 238 S HN 0.373 nan 8.310 nan 0.000 0.528 239 G N 1.623 110.427 108.800 0.006 0.000 2.267 239 G HA2 -0.153 3.782 3.960 -0.041 0.000 0.257 239 G HA3 -0.153 3.782 3.960 -0.041 0.000 0.257 239 G C 0.628 175.574 174.900 0.076 0.000 0.998 239 G CA 0.272 45.369 45.100 -0.006 0.000 0.620 239 G HN 1.491 nan 8.290 nan 0.000 0.529 240 G N 0.800 109.651 108.800 0.085 0.000 2.616 240 G HA2 0.598 4.533 3.960 -0.041 0.000 0.268 240 G HA3 0.598 4.533 3.960 -0.041 0.000 0.268 240 G C -2.039 172.940 174.900 0.132 0.000 1.213 240 G CA -0.284 44.882 45.100 0.110 0.000 0.926 240 G HN 0.347 nan 8.290 nan 0.000 0.523 241 P HA 0.226 nan 4.420 nan 0.000 0.284 241 P C -0.866 176.482 177.300 0.079 0.000 1.253 241 P CA -0.545 62.635 63.100 0.133 0.000 0.800 241 P CB 1.761 33.599 31.700 0.229 0.000 0.961 242 L N 3.125 124.369 121.223 0.035 0.000 2.264 242 L HA 0.327 4.642 4.340 -0.041 0.000 0.287 242 L C -0.363 176.449 176.870 -0.096 0.000 1.039 242 L CA 0.102 54.857 54.840 -0.142 0.000 0.829 242 L CB 0.332 42.095 42.059 -0.493 0.000 1.211 242 L HN 0.211 nan 8.230 nan 0.000 0.427 243 S N 4.121 119.822 115.700 0.001 0.000 2.438 243 S HA 0.497 4.942 4.470 -0.041 0.000 0.293 243 S C -0.553 174.262 174.600 0.358 0.000 1.141 243 S CA -0.520 57.808 58.200 0.212 0.000 1.080 243 S CB 0.563 64.018 63.200 0.425 0.000 0.978 243 S HN 0.679 nan 8.310 nan 0.000 0.479 244 c N 5.578 124.331 118.600 0.256 0.000 2.382 244 c HA 0.621 5.167 4.570 -0.041 0.000 0.327 244 c C -2.397 171.760 174.090 0.112 0.000 1.250 244 c CA -1.693 54.728 56.329 0.153 0.000 1.707 244 c CB 1.215 43.632 42.510 -0.155 0.000 2.272 244 c HN 0.573 nan 8.230 nan 0.000 0.506 245 P HA 0.404 nan 4.420 nan 0.000 0.293 245 P C -1.137 176.055 177.300 -0.179 0.000 1.313 245 P CA 0.035 62.755 63.100 -0.632 0.000 0.787 245 P CB 1.002 32.170 31.700 -0.887 0.000 0.910 246 V N 3.902 123.788 119.914 -0.047 0.000 2.569 246 V HA 0.187 4.282 4.120 -0.041 0.000 0.301 246 V C 0.460 176.583 176.094 0.049 0.000 1.044 246 V CA -0.690 61.650 62.300 0.068 0.000 0.874 246 V CB 1.173 33.105 31.823 0.181 0.000 1.002 246 V HN 0.597 nan 8.190 nan 0.000 0.424 247 E N 3.481 123.670 120.200 -0.018 0.000 2.228 247 E HA -0.293 4.032 4.350 -0.041 0.000 0.213 247 E C 1.281 177.860 176.600 -0.034 0.000 1.282 247 E CA 0.716 57.104 56.400 -0.019 0.000 0.707 247 E CB -1.090 28.613 29.700 0.005 0.000 1.150 247 E HN 1.564 nan 8.360 nan 0.000 0.362 248 G N -0.994 107.750 108.800 -0.093 0.000 2.205 248 G HA2 -0.335 3.601 3.960 -0.041 0.000 0.261 248 G HA3 -0.335 3.601 3.960 -0.041 0.000 0.261 248 G C 0.327 175.145 174.900 -0.136 0.000 0.980 248 G CA 0.673 45.713 45.100 -0.100 0.000 0.632 248 G HN 0.304 nan 8.290 nan 0.000 0.533 249 L N -1.988 119.130 121.223 -0.174 0.000 2.298 249 L HA 0.870 5.185 4.340 -0.041 0.000 0.268 249 L C -0.125 176.495 176.870 -0.417 0.000 1.010 249 L CA -1.485 53.222 54.840 -0.221 0.000 0.812 249 L CB 1.098 43.001 42.059 -0.260 0.000 1.331 249 L HN 0.105 nan 8.230 nan 0.000 0.450 250 W N -0.477 120.658 121.300 -0.275 0.000 2.702 250 W HA 0.575 5.208 4.660 -0.045 0.000 0.331 250 W C -1.084 175.119 176.519 -0.526 0.000 1.049 250 W CA -0.200 57.024 57.345 -0.202 0.000 1.230 250 W CB 1.237 30.679 29.460 -0.031 0.000 1.408 250 W HN 0.104 nan 8.180 nan 0.000 0.492 251 Y N 2.314 122.677 120.300 0.105 0.000 2.485 251 Y HA 0.437 4.962 4.550 -0.043 0.000 0.345 251 Y C -0.147 175.670 175.900 -0.137 0.000 0.998 251 Y CA -1.374 56.715 58.100 -0.018 0.000 1.059 251 Y CB 1.524 40.064 38.460 0.134 0.000 1.234 251 Y HN 0.147 nan 8.280 nan 0.000 0.461 252 L N 2.636 123.849 121.223 -0.016 0.000 2.448 252 L HA 0.211 4.527 4.340 -0.041 0.000 0.278 252 L C 0.830 177.643 176.870 -0.095 0.000 1.201 252 L CA 0.817 55.611 54.840 -0.078 0.000 1.036 252 L CB -0.626 41.392 42.059 -0.067 0.000 1.325 252 L HN 0.816 nan 8.230 nan 0.000 0.441 253 T N 2.090 116.474 114.554 -0.283 0.000 2.812 253 T HA 0.170 4.496 4.350 -0.041 0.000 0.264 253 T C 0.730 175.312 174.700 -0.198 0.000 1.042 253 T CA 1.020 62.823 62.100 -0.496 0.000 1.140 253 T CB -0.057 68.268 68.868 -0.906 0.000 0.870 253 T HN 0.678 nan 8.240 nan 0.000 0.445 254 G N -0.267 108.453 108.800 -0.133 0.000 2.672 254 G HA2 0.676 4.611 3.960 -0.041 0.000 0.292 254 G HA3 0.676 4.611 3.960 -0.041 0.000 0.292 254 G C -1.693 173.300 174.900 0.155 0.000 1.375 254 G CA -0.793 44.322 45.100 0.025 0.000 0.890 254 G HN 0.274 nan 8.290 nan 0.000 0.476 255 I N 0.978 121.693 120.570 0.242 0.000 2.418 255 I HA 0.224 4.370 4.170 -0.041 0.000 0.287 255 I C 0.039 176.280 176.117 0.206 0.000 1.008 255 I CA -1.008 60.416 61.300 0.206 0.000 1.104 255 I CB 2.289 40.362 38.000 0.122 0.000 1.264 255 I HN 0.130 nan 8.210 nan 0.000 0.438 256 V N 5.402 125.393 119.914 0.128 0.000 2.475 256 V HA -0.078 4.017 4.120 -0.041 0.000 0.292 256 V C 1.093 177.170 176.094 -0.027 0.000 1.003 256 V CA 0.744 62.942 62.300 -0.171 0.000 1.120 256 V CB 0.732 32.454 31.823 -0.169 0.000 0.937 256 V HN 0.971 nan 8.190 nan 0.000 0.476 257 S N 5.115 120.777 115.700 -0.064 0.000 2.517 257 S HA 0.087 4.533 4.470 -0.041 0.000 0.228 257 S C 0.360 175.017 174.600 0.095 0.000 1.060 257 S CA -0.269 58.003 58.200 0.119 0.000 0.937 257 S CB 0.243 63.505 63.200 0.103 0.000 0.840 257 S HN 0.805 nan 8.310 nan 0.000 0.546 258 W N 1.742 122.924 121.300 -0.197 0.000 2.336 258 W HA 0.572 5.201 4.660 -0.051 0.000 0.315 258 W C -0.245 176.157 176.519 -0.196 0.000 1.016 258 W CA -0.584 56.645 57.345 -0.193 0.000 1.318 258 W CB 1.230 30.597 29.460 -0.155 0.000 1.247 258 W HN 0.352 nan 8.180 nan 0.000 0.414 259 G N 3.004 111.391 108.800 -0.689 0.000 4.100 259 G HA2 0.011 3.946 3.960 -0.041 0.000 0.294 259 G HA3 0.011 3.946 3.960 -0.041 0.000 0.294 259 G C 0.044 174.526 174.900 -0.696 0.000 1.040 259 G CA -0.069 44.679 45.100 -0.587 0.000 0.829 259 G HN 0.404 nan 8.290 nan 0.000 0.505 260 D N 0.685 120.333 120.400 -1.253 0.000 2.349 260 D HA 0.174 4.789 4.640 -0.041 0.000 0.214 260 D C 2.380 178.389 176.300 -0.484 0.000 1.063 260 D CA 0.554 54.020 54.000 -0.889 0.000 0.847 260 D CB 0.700 40.849 40.800 -1.085 0.000 0.933 260 D HN 0.269 nan 8.370 nan 0.000 0.513 261 A N 0.056 122.627 122.820 -0.415 0.000 1.972 261 A HA -0.149 4.146 4.320 -0.041 0.000 0.219 261 A C 1.622 179.171 177.584 -0.057 0.000 1.169 261 A CA 0.916 52.914 52.037 -0.066 0.000 0.635 261 A CB -0.668 18.347 19.000 0.024 0.000 0.810 261 A HN 0.392 nan 8.150 nan 0.000 0.446 262 c N -1.538 117.003 118.600 -0.097 0.000 4.167 262 c HA -0.058 4.487 4.570 -0.041 0.000 0.302 262 c C 1.585 175.666 174.090 -0.015 0.000 1.384 262 c CA 0.685 56.984 56.329 -0.050 0.000 2.041 262 c CB -2.486 40.005 42.510 -0.032 0.000 1.303 262 c HN 2.465 nan 8.230 nan 0.000 0.718 263 G N -0.373 108.423 108.800 -0.007 0.000 2.157 263 G HA2 0.164 4.099 3.960 -0.041 0.000 0.248 263 G HA3 0.164 4.099 3.960 -0.041 0.000 0.248 263 G C 0.330 175.231 174.900 0.001 0.000 0.979 263 G CA 0.788 45.892 45.100 0.006 0.000 0.650 263 G HN 2.528 nan 8.290 nan 0.000 0.529 264 A N 0.467 123.284 122.820 -0.005 0.000 2.483 264 A HA 0.586 4.881 4.320 -0.041 0.000 0.238 264 A C 1.108 178.675 177.584 -0.028 0.000 1.070 264 A CA 0.719 52.749 52.037 -0.012 0.000 0.770 264 A CB 0.092 19.086 19.000 -0.009 0.000 1.008 264 A HN 1.418 nan 8.150 nan 0.000 0.497 265 R N 2.094 122.578 120.500 -0.026 0.000 2.694 265 R HA 0.156 4.472 4.340 -0.041 0.000 0.268 265 R C -0.304 175.952 176.300 -0.073 0.000 1.061 265 R CA 0.109 56.192 56.100 -0.028 0.000 1.133 265 R CB 0.049 30.340 30.300 -0.015 0.000 1.020 265 R HN 0.719 nan 8.270 nan 0.000 0.475 266 N N 0.418 119.074 118.700 -0.073 0.000 2.714 266 N HA -0.157 4.558 4.740 -0.041 0.000 0.250 266 N C -0.975 174.334 175.510 -0.334 0.000 1.117 266 N CA 1.079 54.049 53.050 -0.133 0.000 0.719 266 N CB -0.533 37.891 38.487 -0.105 0.000 1.081 266 N HN 0.685 nan 8.380 nan 0.000 0.557 267 R N -0.664 119.650 120.500 -0.310 0.000 2.674 267 R HA 0.260 4.575 4.340 -0.041 0.000 0.270 267 R C -2.523 173.710 176.300 -0.111 0.000 1.492 267 R CA -1.081 54.698 56.100 -0.536 0.000 1.624 267 R CB 1.088 31.163 30.300 -0.375 0.000 1.307 267 R HN 0.137 nan 8.270 nan 0.000 0.683 268 P HA 0.043 nan 4.420 nan 0.000 0.272 268 P C 0.581 178.026 177.300 0.240 0.000 1.223 268 P CA 0.032 63.214 63.100 0.136 0.000 0.784 268 P CB 0.801 32.573 31.700 0.120 0.000 0.923 269 G N 1.172 110.069 108.800 0.163 0.000 2.414 269 G HA2 0.284 4.220 3.960 -0.041 0.000 0.236 269 G HA3 0.284 4.220 3.960 -0.041 0.000 0.236 269 G C -0.353 174.578 174.900 0.052 0.000 1.293 269 G CA -0.286 44.836 45.100 0.036 0.000 0.869 269 G HN 0.360 nan 8.290 nan 0.000 0.556 270 V N 2.687 122.532 119.914 -0.115 0.000 2.435 270 V HA 0.445 4.541 4.120 -0.041 0.000 0.290 270 V C -0.842 175.112 176.094 -0.234 0.000 1.030 270 V CA -0.610 61.661 62.300 -0.049 0.000 0.881 270 V CB 0.866 32.669 31.823 -0.033 0.000 0.983 270 V HN 0.613 nan 8.190 nan 0.000 0.445 271 Y N 0.965 121.282 120.300 0.028 0.000 2.462 271 Y HA 0.492 5.012 4.550 -0.049 0.000 0.346 271 Y C 0.712 176.634 175.900 0.037 0.000 0.976 271 Y CA -0.842 57.278 58.100 0.033 0.000 1.044 271 Y CB 1.990 40.455 38.460 0.008 0.000 1.230 271 Y HN 0.525 nan 8.280 nan 0.000 0.455 272 T N 4.337 119.008 114.554 0.195 0.000 2.851 272 T HA 0.301 4.626 4.350 -0.041 0.000 0.298 272 T C 0.049 174.858 174.700 0.182 0.000 0.977 272 T CA -0.434 61.766 62.100 0.167 0.000 1.126 272 T CB 0.033 68.973 68.868 0.120 0.000 0.916 272 T HN 0.351 nan 8.240 nan 0.000 0.529 273 L N 3.124 124.448 121.223 0.167 0.000 2.433 273 L HA 0.227 4.542 4.340 -0.041 0.000 0.275 273 L C 1.677 178.662 176.870 0.191 0.000 1.128 273 L CA -0.524 54.396 54.840 0.133 0.000 0.875 273 L CB 0.487 42.597 42.059 0.085 0.000 1.171 273 L HN 0.848 nan 8.230 nan 0.000 0.463 274 A N 2.287 125.204 122.820 0.162 0.000 1.972 274 A HA -0.170 4.125 4.320 -0.041 0.000 0.219 274 A C 2.331 180.022 177.584 0.179 0.000 1.169 274 A CA 1.716 53.872 52.037 0.200 0.000 0.635 274 A CB -0.442 18.640 19.000 0.138 0.000 0.810 274 A HN 0.858 nan 8.150 nan 0.000 0.446 275 S N -0.284 115.493 115.700 0.129 0.000 2.400 275 S HA -0.140 4.305 4.470 -0.041 0.000 0.232 275 S C 1.841 176.424 174.600 -0.028 0.000 1.025 275 S CA 1.602 59.846 58.200 0.073 0.000 0.993 275 S CB -0.730 62.519 63.200 0.082 0.000 0.808 275 S HN 0.416 nan 8.310 nan 0.000 0.478 276 S N 0.403 116.032 115.700 -0.120 0.000 2.507 276 S HA 0.082 4.528 4.470 -0.041 0.000 0.235 276 S C 0.250 174.356 174.600 -0.824 0.000 0.988 276 S CA 0.686 58.605 58.200 -0.468 0.000 0.944 276 S CB -0.337 62.499 63.200 -0.606 0.000 0.762 276 S HN 0.769 nan 8.310 nan 0.000 0.526 277 Y N -0.642 119.691 120.300 0.056 0.000 2.675 277 Y HA 0.514 4.916 4.550 -0.246 0.000 0.248 277 Y C 1.685 177.706 175.900 0.201 0.000 1.161 277 Y CA -0.556 57.633 58.100 0.148 0.000 1.203 277 Y CB -0.489 38.079 38.460 0.179 0.000 1.262 277 Y HN 0.163 nan 8.280 nan 0.000 0.544 278 A N -0.092 122.830 122.820 0.171 0.000 1.917 278 A HA -0.252 4.043 4.320 -0.041 0.000 0.219 278 A C 2.470 180.123 177.584 0.115 0.000 1.182 278 A CA 2.391 54.502 52.037 0.124 0.000 0.633 278 A CB -0.853 18.187 19.000 0.066 0.000 0.819 278 A HN 0.365 nan 8.150 nan 0.000 0.448 279 S N -1.996 113.778 115.700 0.124 0.000 2.356 279 S HA -0.208 4.237 4.470 -0.041 0.000 0.223 279 S C 1.705 176.408 174.600 0.171 0.000 1.032 279 S CA 1.699 59.969 58.200 0.116 0.000 1.005 279 S CB -0.517 62.745 63.200 0.103 0.000 0.867 279 S HN 0.754 nan 8.310 nan 0.000 0.449 280 W N 1.855 123.203 121.300 0.079 0.000 2.355 280 W HA -0.020 4.707 4.660 0.110 0.000 0.309 280 W C 1.744 178.264 176.519 0.001 0.000 1.206 280 W CA 1.469 58.868 57.345 0.090 0.000 1.284 280 W CB -0.610 29.006 29.460 0.260 0.000 1.145 280 W HN 0.325 nan 8.180 nan 0.000 0.502 281 I N 0.360 120.909 120.570 -0.036 0.000 2.179 281 I HA -0.376 3.769 4.170 -0.041 0.000 0.242 281 I C 2.726 178.641 176.117 -0.337 0.000 1.088 281 I CA 2.027 63.119 61.300 -0.347 0.000 1.357 281 I CB -0.915 37.020 38.000 -0.109 0.000 1.051 281 I HN 0.114 nan 8.210 nan 0.000 0.409 282 Q N 0.209 119.920 119.800 -0.149 0.000 2.124 282 Q HA -0.239 4.076 4.340 -0.041 0.000 0.202 282 Q C 2.359 178.270 176.000 -0.149 0.000 0.977 282 Q CA 2.049 57.780 55.803 -0.120 0.000 0.850 282 Q CB -0.039 28.675 28.738 -0.041 0.000 0.901 282 Q HN 0.429 nan 8.270 nan 0.000 0.429 283 S N -0.195 115.417 115.700 -0.147 0.000 2.356 283 S HA -0.138 4.307 4.470 -0.041 0.000 0.223 283 S C 1.812 176.279 174.600 -0.221 0.000 1.032 283 S CA 1.136 59.255 58.200 -0.134 0.000 1.005 283 S CB -0.011 63.145 63.200 -0.072 0.000 0.867 283 S HN 0.257 nan 8.310 nan 0.000 0.449 284 K N 0.911 121.057 120.400 -0.423 0.000 2.025 284 K HA 0.037 4.333 4.320 -0.041 0.000 0.207 284 K C 2.206 178.544 176.600 -0.437 0.000 1.049 284 K CA 1.150 57.126 56.287 -0.520 0.000 0.933 284 K CB -1.216 30.717 32.500 -0.945 0.000 0.714 284 K HN 0.360 nan 8.250 nan 0.000 0.438 285 V N 1.497 121.096 119.914 -0.524 0.000 2.343 285 V HA -0.216 3.880 4.120 -0.041 0.000 0.247 285 V C 2.239 178.307 176.094 -0.044 0.000 1.051 285 V CA 2.116 64.222 62.300 -0.323 0.000 1.036 285 V CB -0.753 30.878 31.823 -0.320 0.000 0.654 285 V HN 0.361 nan 8.190 nan 0.000 0.451 286 T N -0.808 113.701 114.554 -0.076 0.000 2.770 286 T HA -0.191 4.134 4.350 -0.041 0.000 0.263 286 T C 1.885 176.587 174.700 0.004 0.000 1.039 286 T CA 1.564 63.653 62.100 -0.017 0.000 1.142 286 T CB -0.170 68.681 68.868 -0.027 0.000 0.868 286 T HN 0.570 nan 8.240 nan 0.000 0.435 287 E N 0.551 120.741 120.200 -0.016 0.000 2.106 287 E HA -0.033 4.293 4.350 -0.041 0.000 0.192 287 E C 1.420 178.047 176.600 0.045 0.000 0.984 287 E CA 0.752 57.156 56.400 0.006 0.000 0.806 287 E CB -0.039 29.655 29.700 -0.011 0.000 0.750 287 E HN 0.424 nan 8.360 nan 0.000 0.458 288 L N 0.987 122.265 121.223 0.091 0.000 2.700 288 L HA 0.162 4.477 4.340 -0.041 0.000 0.234 288 L C 0.856 177.828 176.870 0.170 0.000 1.156 288 L CA -0.328 54.609 54.840 0.162 0.000 0.946 288 L CB 0.185 42.431 42.059 0.312 0.000 1.216 288 L HN 0.105 nan 8.230 nan 0.000 0.493 289 Q N 1.759 121.641 119.800 0.138 0.000 2.315 289 Q HA 0.119 4.434 4.340 -0.041 0.000 0.289 289 Q C -0.400 175.635 176.000 0.059 0.000 1.044 289 Q CA 0.164 56.036 55.803 0.115 0.000 0.920 289 Q CB 0.724 29.512 28.738 0.084 0.000 1.214 289 Q HN 0.327 nan 8.270 nan 0.000 0.392 290 L N 3.252 124.495 121.223 0.033 0.000 2.456 290 L HA 0.303 4.618 4.340 -0.041 0.000 0.257 290 L C 0.095 176.966 176.870 0.001 0.000 1.162 290 L CA -1.029 53.811 54.840 -0.001 0.000 0.808 290 L CB 0.800 42.838 42.059 -0.034 0.000 1.136 290 L HN 0.512 nan 8.230 nan 0.000 0.466 291 V N -0.672 119.238 119.914 -0.007 0.000 2.763 291 V HA 0.209 4.304 4.120 -0.041 0.000 0.306 291 V C -1.579 174.507 176.094 -0.013 0.000 1.059 291 V CA -1.310 60.986 62.300 -0.006 0.000 1.138 291 V CB -0.706 31.113 31.823 -0.008 0.000 0.940 291 V HN 0.708 nan 8.190 nan 0.000 0.489 292 P HA 0.000 nan 4.420 nan 0.000 0.216 292 P CA 0.000 63.091 63.100 -0.014 0.000 0.800 292 P CB 0.000 31.697 31.700 -0.005 0.000 0.726