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 2quf_1_A DATA FIRST_RESID 2 DATA SEQUENCE EPDLFYILGN KVRRDLLSHL TAMEAYFSLL SSKVSVSSTA VAKHLKIMER DATA SEQUENCE EGVLQSYEXX XXXXXXXKKY YKISIAKSYV FTLTPEMFWY KGLDLGDAEL DATA SEQUENCE RDFEISLSGL DTEPSTLKEM ITDFIKANKE LEKVLEAFKT IESYRSSLMR DATA SEQUENCE KIKEAYLKEI GDMTQLAILH YLLLNGRATV EELSDRLNLK EREVREKISE DATA SEQUENCE MARFVPVKII NDNTVVLDED QIL 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.654 176.600 0.090 0.000 1.382 2 E CA 0.000 56.452 56.400 0.087 0.000 0.976 2 E CB 0.000 29.741 29.700 0.068 0.000 0.812 3 P HA 0.232 nan 4.420 nan 0.000 0.276 3 P C -0.930 176.418 177.300 0.081 0.000 1.230 3 P CA 0.014 63.166 63.100 0.086 0.000 0.776 3 P CB 0.817 32.563 31.700 0.076 0.000 0.888 4 D N 2.806 123.263 120.400 0.095 0.000 2.470 4 D HA 0.042 4.705 4.640 0.038 0.000 0.226 4 D C 0.879 177.201 176.300 0.037 0.000 1.196 4 D CA -0.324 53.730 54.000 0.089 0.000 0.979 4 D CB 0.382 41.268 40.800 0.143 0.000 1.059 4 D HN 0.055 nan 8.370 nan 0.000 0.515 5 L N 3.451 124.572 121.223 -0.170 0.000 2.156 5 L HA -0.042 4.321 4.340 0.038 0.000 0.208 5 L C 1.812 178.486 176.870 -0.327 0.000 1.095 5 L CA 0.966 55.620 54.840 -0.311 0.000 0.770 5 L CB -0.633 41.107 42.059 -0.531 0.000 0.914 5 L HN 0.358 nan 8.230 nan 0.000 0.439 6 F N -1.498 118.279 119.950 -0.288 0.000 2.126 6 F HA -0.292 4.258 4.527 0.037 0.000 0.299 6 F C 2.551 178.288 175.800 -0.105 0.000 1.096 6 F CA 1.498 59.350 58.000 -0.247 0.000 1.255 6 F CB -1.201 37.611 39.000 -0.313 0.000 0.997 6 F HN 0.150 nan 8.300 nan 0.000 0.479 7 Y N 0.583 120.902 120.300 0.032 0.000 2.181 7 Y HA -0.206 4.366 4.550 0.038 0.000 0.288 7 Y C 2.202 178.094 175.900 -0.013 0.000 1.146 7 Y CA 1.235 59.338 58.100 0.005 0.000 1.164 7 Y CB -0.547 37.917 38.460 0.008 0.000 0.982 7 Y HN -0.067 nan 8.280 nan 0.000 0.515 8 I N 0.554 120.945 120.570 -0.298 0.000 2.179 8 I HA -0.292 3.901 4.170 0.038 0.000 0.242 8 I C 2.301 178.264 176.117 -0.257 0.000 1.088 8 I CA 1.463 62.545 61.300 -0.364 0.000 1.357 8 I CB -1.401 36.486 38.000 -0.188 0.000 1.051 8 I HN 0.343 nan 8.210 nan 0.000 0.409 9 L N 0.260 121.387 121.223 -0.159 0.000 2.478 9 L HA 0.026 4.389 4.340 0.038 0.000 0.223 9 L C 2.494 179.315 176.870 -0.082 0.000 1.140 9 L CA 0.626 55.402 54.840 -0.106 0.000 0.842 9 L CB -0.999 41.022 42.059 -0.063 0.000 0.953 9 L HN 0.254 nan 8.230 nan 0.000 0.452 10 G N 0.166 108.914 108.800 -0.086 0.000 2.450 10 G HA2 -0.238 3.745 3.960 0.038 0.000 0.220 10 G HA3 -0.238 3.745 3.960 0.038 0.000 0.220 10 G C 0.840 175.688 174.900 -0.086 0.000 1.130 10 G CA 0.227 45.290 45.100 -0.062 0.000 0.760 10 G HN 0.290 nan 8.290 nan 0.000 0.557 11 N N 0.099 118.711 118.700 -0.146 0.000 2.455 11 N HA 0.128 4.891 4.740 0.038 0.000 0.280 11 N C 1.008 176.410 175.510 -0.180 0.000 1.055 11 N CA -0.300 52.652 53.050 -0.164 0.000 0.961 11 N CB 1.407 39.752 38.487 -0.236 0.000 1.121 11 N HN 0.061 nan 8.380 nan 0.000 0.476 12 K N 2.660 122.979 120.400 -0.135 0.000 2.217 12 K HA -0.019 4.324 4.320 0.038 0.000 0.202 12 K C 1.185 177.698 176.600 -0.145 0.000 1.051 12 K CA 0.724 56.945 56.287 -0.111 0.000 0.952 12 K CB 0.312 32.771 32.500 -0.067 0.000 0.736 12 K HN 0.392 nan 8.250 nan 0.000 0.453 13 V N 1.325 121.105 119.914 -0.225 0.000 2.323 13 V HA -0.210 3.933 4.120 0.038 0.000 0.244 13 V C 2.316 178.224 176.094 -0.309 0.000 1.041 13 V CA 1.546 63.689 62.300 -0.262 0.000 1.025 13 V CB -0.461 31.174 31.823 -0.314 0.000 0.656 13 V HN 0.333 nan 8.190 nan 0.000 0.451 14 R N -0.047 120.182 120.500 -0.453 0.000 2.094 14 R HA -0.201 4.162 4.340 0.038 0.000 0.239 14 R C 2.531 178.720 176.300 -0.184 0.000 1.137 14 R CA 1.862 57.773 56.100 -0.315 0.000 0.943 14 R CB -0.511 29.597 30.300 -0.321 0.000 0.850 14 R HN 0.414 nan 8.270 nan 0.000 0.433 15 R N 0.429 120.832 120.500 -0.162 0.000 2.119 15 R HA -0.178 4.185 4.340 0.038 0.000 0.246 15 R C 1.816 178.061 176.300 -0.091 0.000 1.146 15 R CA 1.873 57.910 56.100 -0.106 0.000 0.962 15 R CB -0.215 30.034 30.300 -0.085 0.000 0.863 15 R HN 0.293 nan 8.270 nan 0.000 0.442 16 D N 0.199 120.547 120.400 -0.087 0.000 2.123 16 D HA -0.097 4.566 4.640 0.038 0.000 0.200 16 D C 1.993 178.297 176.300 0.005 0.000 0.976 16 D CA 0.864 54.835 54.000 -0.049 0.000 0.831 16 D CB -0.125 40.673 40.800 -0.003 0.000 0.974 16 D HN 0.185 nan 8.370 nan 0.000 0.469 17 L N 0.456 121.665 121.223 -0.024 0.000 2.042 17 L HA -0.175 4.188 4.340 0.038 0.000 0.210 17 L C 2.531 179.391 176.870 -0.015 0.000 1.076 17 L CA 0.778 55.609 54.840 -0.016 0.000 0.749 17 L CB -0.353 41.644 42.059 -0.102 0.000 0.893 17 L HN 0.060 nan 8.230 nan 0.000 0.432 18 L N -1.439 119.752 121.223 -0.052 0.000 2.093 18 L HA -0.159 4.204 4.340 0.038 0.000 0.208 18 L C 2.679 179.515 176.870 -0.057 0.000 1.085 18 L CA 0.791 55.605 54.840 -0.042 0.000 0.755 18 L CB -0.500 41.529 42.059 -0.049 0.000 0.904 18 L HN 0.124 nan 8.230 nan 0.000 0.435 19 S N -1.134 114.497 115.700 -0.115 0.000 2.419 19 S HA -0.210 4.283 4.470 0.038 0.000 0.235 19 S C 1.729 176.157 174.600 -0.286 0.000 1.019 19 S CA 1.389 59.467 58.200 -0.204 0.000 0.982 19 S CB -0.279 62.747 63.200 -0.289 0.000 0.789 19 S HN 0.548 nan 8.310 nan 0.000 0.490 20 H N -0.270 118.767 119.070 -0.055 0.000 2.451 20 H HA 0.302 4.881 4.556 0.039 0.000 0.294 20 H C 1.812 177.103 175.328 -0.063 0.000 1.028 20 H CA 0.442 56.447 56.048 -0.071 0.000 1.349 20 H CB 0.036 29.756 29.762 -0.070 0.000 1.444 20 H HN 0.187 nan 8.280 nan 0.000 0.538 21 L N 0.681 121.945 121.223 0.068 0.000 2.275 21 L HA -0.123 4.240 4.340 0.038 0.000 0.215 21 L C 2.227 179.121 176.870 0.039 0.000 1.119 21 L CA 1.547 56.426 54.840 0.064 0.000 0.790 21 L CB -0.323 41.776 42.059 0.067 0.000 0.919 21 L HN 0.495 nan 8.230 nan 0.000 0.443 22 T N -4.016 110.530 114.554 -0.013 0.000 3.035 22 T HA 0.100 4.473 4.350 0.038 0.000 0.259 22 T C 1.934 176.509 174.700 -0.208 0.000 1.078 22 T CA 0.570 62.655 62.100 -0.025 0.000 1.132 22 T CB -0.041 68.837 68.868 0.017 0.000 0.900 22 T HN 0.233 nan 8.240 nan 0.000 0.480 23 A N 1.041 123.637 122.820 -0.373 0.000 1.898 23 A HA 0.452 4.795 4.320 0.038 0.000 0.216 23 A C 1.321 178.762 177.584 -0.239 0.000 1.181 23 A CA 1.178 52.836 52.037 -0.631 0.000 0.620 23 A CB -0.220 18.580 19.000 -0.334 0.000 0.819 23 A HN 0.475 nan 8.150 nan 0.000 0.442 24 M N -5.315 114.245 119.600 -0.067 0.000 1.730 24 M HA 0.346 4.849 4.480 0.038 0.000 0.558 24 M C 0.657 177.010 176.300 0.088 0.000 2.177 24 M CA 1.496 56.816 55.300 0.035 0.000 0.582 24 M CB -0.807 31.821 32.600 0.047 0.000 4.232 24 M HN 1.285 nan 8.290 nan 0.000 0.508 25 E N -0.412 119.868 120.200 0.132 0.000 3.148 25 E HA 0.167 4.540 4.350 0.038 0.000 0.342 25 E C 0.141 176.956 176.600 0.358 0.000 1.461 25 E CA 2.083 58.612 56.400 0.215 0.000 1.588 25 E CB -1.947 27.817 29.700 0.106 0.000 1.798 25 E HN 2.433 nan 8.360 nan 0.000 0.512 26 A N -1.921 121.073 122.820 0.291 0.000 2.602 26 A HA 1.168 5.511 4.320 0.038 0.000 0.290 26 A C 0.133 177.672 177.584 -0.076 0.000 1.114 26 A CA 1.189 53.265 52.037 0.066 0.000 0.683 26 A CB 0.245 19.290 19.000 0.075 0.000 1.281 26 A HN 2.868 nan 8.150 nan 0.000 0.416 27 Y N -1.975 118.278 120.300 -0.078 0.000 2.855 27 Y HA 0.364 4.937 4.550 0.038 0.000 0.400 27 Y C -0.542 175.359 175.900 0.002 0.000 1.166 27 Y CA -0.391 57.715 58.100 0.010 0.000 1.747 27 Y CB -0.738 37.684 38.460 -0.064 0.000 1.544 27 Y HN 2.028 nan 8.280 nan 0.000 0.602 28 F N 1.305 121.205 119.950 -0.083 0.000 2.577 28 F HA 0.353 4.903 4.527 0.039 0.000 0.282 28 F C 1.531 177.303 175.800 -0.047 0.000 0.957 28 F CA 1.525 59.510 58.000 -0.024 0.000 1.168 28 F CB 0.633 39.647 39.000 0.023 0.000 0.958 28 F HN 1.484 nan 8.300 nan 0.000 0.702 29 S N 0.251 116.072 115.700 0.203 0.000 3.960 29 S HA -0.295 4.198 4.470 0.038 0.000 0.252 29 S C 0.404 175.015 174.600 0.018 0.000 1.780 29 S CA 1.309 59.600 58.200 0.152 0.000 4.039 29 S CB -1.597 61.704 63.200 0.168 0.000 0.358 29 S HN 0.418 nan 8.310 nan 0.000 0.458 30 L N 1.945 123.155 121.223 -0.023 0.000 2.640 30 L HA 0.511 4.874 4.340 0.038 0.000 0.230 30 L C 1.288 178.085 176.870 -0.120 0.000 1.123 30 L CA 0.811 55.611 54.840 -0.068 0.000 0.900 30 L CB -0.017 42.007 42.059 -0.059 0.000 1.146 30 L HN 0.581 nan 8.230 nan 0.000 0.484 31 L N -1.394 119.743 121.223 -0.142 0.000 2.185 31 L HA -0.008 4.355 4.340 0.038 0.000 0.198 31 L C 2.287 179.005 176.870 -0.254 0.000 1.079 31 L CA 1.206 55.917 54.840 -0.214 0.000 0.780 31 L CB -0.101 41.806 42.059 -0.255 0.000 0.955 31 L HN 0.449 nan 8.230 nan 0.000 0.462 32 S N -1.637 113.892 115.700 -0.284 0.000 2.481 32 S HA -0.149 4.344 4.470 0.038 0.000 0.231 32 S C 2.029 176.548 174.600 -0.135 0.000 0.996 32 S CA 1.049 59.116 58.200 -0.221 0.000 0.942 32 S CB -0.218 62.847 63.200 -0.224 0.000 0.768 32 S HN 0.476 nan 8.310 nan 0.000 0.520 33 S N 2.468 118.095 115.700 -0.121 0.000 2.355 33 S HA -0.038 4.454 4.470 0.038 0.000 0.222 33 S C 1.869 176.385 174.600 -0.139 0.000 1.031 33 S CA 1.398 59.539 58.200 -0.099 0.000 0.993 33 S CB -0.805 62.349 63.200 -0.077 0.000 0.859 33 S HN 0.747 nan 8.310 nan 0.000 0.453 34 K N 0.829 121.101 120.400 -0.214 0.000 2.630 34 K HA 0.565 4.908 4.320 0.038 0.000 0.204 34 K C 0.057 176.449 176.600 -0.346 0.000 1.024 34 K CA 0.472 56.562 56.287 -0.328 0.000 1.157 34 K CB -0.784 31.407 32.500 -0.515 0.000 0.899 34 K HN 0.373 nan 8.250 nan 0.000 0.501 35 V N 0.195 119.995 119.914 -0.191 0.000 3.120 35 V HA 0.407 4.550 4.120 0.038 0.000 0.303 35 V C -0.447 175.605 176.094 -0.070 0.000 1.238 35 V CA -0.113 62.125 62.300 -0.104 0.000 1.008 35 V CB 2.564 34.341 31.823 -0.076 0.000 1.064 35 V HN 0.382 nan 8.190 nan 0.000 0.434 36 S N 2.942 118.617 115.700 -0.041 0.000 2.945 36 S HA 0.599 5.092 4.470 0.038 0.000 0.227 36 S C -0.528 174.059 174.600 -0.023 0.000 1.353 36 S CA -0.437 57.744 58.200 -0.032 0.000 1.236 36 S CB 0.069 63.255 63.200 -0.024 0.000 1.069 36 S HN 0.594 nan 8.310 nan 0.000 0.509 37 V N 1.344 121.243 119.914 -0.026 0.000 3.078 37 V HA 0.611 4.754 4.120 0.038 0.000 0.311 37 V C 0.376 176.459 176.094 -0.018 0.000 1.138 37 V CA -0.923 61.369 62.300 -0.013 0.000 1.007 37 V CB 2.259 34.085 31.823 0.004 0.000 1.045 37 V HN 0.705 nan 8.190 nan 0.000 0.432 38 S N 1.211 116.907 115.700 -0.008 0.000 2.573 38 S HA 0.061 4.554 4.470 0.038 0.000 0.277 38 S C 1.366 175.960 174.600 -0.009 0.000 1.346 38 S CA 0.318 58.514 58.200 -0.007 0.000 1.034 38 S CB 1.058 64.257 63.200 -0.002 0.000 0.879 38 S HN 1.319 nan 8.310 nan 0.000 0.528 39 S N 0.642 116.347 115.700 0.009 0.000 2.474 39 S HA -0.113 4.380 4.470 0.038 0.000 0.235 39 S C 1.693 176.334 174.600 0.068 0.000 0.997 39 S CA 1.153 59.378 58.200 0.041 0.000 0.949 39 S CB -1.056 62.214 63.200 0.117 0.000 0.766 39 S HN 0.902 nan 8.310 nan 0.000 0.517 40 T N 1.119 115.694 114.554 0.035 0.000 2.896 40 T HA 0.209 4.582 4.350 0.038 0.000 0.263 40 T C 1.882 176.564 174.700 -0.030 0.000 1.050 40 T CA 1.192 63.303 62.100 0.020 0.000 1.140 40 T CB -0.691 68.181 68.868 0.006 0.000 0.877 40 T HN 0.570 nan 8.240 nan 0.000 0.457 41 A N 0.538 123.326 122.820 -0.053 0.000 1.897 41 A HA 0.103 4.446 4.320 0.038 0.000 0.215 41 A C 2.509 180.011 177.584 -0.138 0.000 1.181 41 A CA 1.428 53.386 52.037 -0.131 0.000 0.620 41 A CB -0.880 18.091 19.000 -0.048 0.000 0.821 41 A HN 0.416 nan 8.150 nan 0.000 0.443 42 V N 0.117 120.000 119.914 -0.052 0.000 2.287 42 V HA -0.284 3.859 4.120 0.038 0.000 0.248 42 V C 3.069 179.079 176.094 -0.140 0.000 1.053 42 V CA 2.013 64.253 62.300 -0.101 0.000 1.027 42 V CB -1.283 30.395 31.823 -0.242 0.000 0.646 42 V HN 0.602 nan 8.190 nan 0.000 0.447 43 A N -0.512 122.291 122.820 -0.029 0.000 1.940 43 A HA -0.286 4.057 4.320 0.038 0.000 0.219 43 A C 2.355 179.943 177.584 0.007 0.000 1.176 43 A CA 2.272 54.378 52.037 0.116 0.000 0.631 43 A CB -0.490 18.654 19.000 0.240 0.000 0.814 43 A HN 0.540 nan 8.150 nan 0.000 0.446 44 K N -1.073 119.274 120.400 -0.088 0.000 2.002 44 K HA -0.207 4.136 4.320 0.038 0.000 0.209 44 K C 1.904 178.414 176.600 -0.150 0.000 1.048 44 K CA 1.812 58.007 56.287 -0.153 0.000 0.930 44 K CB -0.328 32.008 32.500 -0.272 0.000 0.714 44 K HN 0.718 nan 8.250 nan 0.000 0.438 45 H N 0.260 119.293 119.070 -0.062 0.000 2.387 45 H HA -0.089 4.490 4.556 0.038 0.000 0.299 45 H C 2.093 177.360 175.328 -0.102 0.000 1.090 45 H CA 1.545 57.539 56.048 -0.089 0.000 1.332 45 H CB 0.025 29.717 29.762 -0.117 0.000 1.386 45 H HN 0.109 nan 8.280 nan 0.000 0.516 46 L N 0.106 121.310 121.223 -0.031 0.000 2.083 46 L HA -0.217 4.146 4.340 0.038 0.000 0.209 46 L C 2.663 179.524 176.870 -0.015 0.000 1.083 46 L CA 1.253 56.020 54.840 -0.123 0.000 0.752 46 L CB -0.270 41.586 42.059 -0.339 0.000 0.899 46 L HN 0.069 nan 8.230 nan 0.000 0.433 47 K N 0.395 120.811 120.400 0.025 0.000 2.097 47 K HA -0.068 4.275 4.320 0.038 0.000 0.205 47 K C 1.855 178.496 176.600 0.069 0.000 1.050 47 K CA 1.046 57.372 56.287 0.065 0.000 0.938 47 K CB -0.431 32.104 32.500 0.058 0.000 0.718 47 K HN 0.343 nan 8.250 nan 0.000 0.442 48 I N 0.204 120.811 120.570 0.062 0.000 2.179 48 I HA -0.242 3.951 4.170 0.038 0.000 0.242 48 I C 2.712 178.880 176.117 0.085 0.000 1.088 48 I CA 1.838 63.194 61.300 0.092 0.000 1.357 48 I CB -0.287 37.771 38.000 0.096 0.000 1.051 48 I HN 0.245 nan 8.210 nan 0.000 0.409 49 M N -0.161 119.467 119.600 0.045 0.000 2.117 49 M HA -0.234 4.269 4.480 0.038 0.000 0.262 49 M C 2.333 178.675 176.300 0.069 0.000 1.065 49 M CA 1.771 57.092 55.300 0.034 0.000 1.114 49 M CB -0.358 32.241 32.600 -0.002 0.000 1.361 49 M HN 0.202 nan 8.290 nan 0.000 0.408 50 E N 0.225 120.478 120.200 0.087 0.000 2.072 50 E HA -0.198 4.175 4.350 0.038 0.000 0.191 50 E C 2.160 178.820 176.600 0.100 0.000 0.985 50 E CA 0.927 57.396 56.400 0.115 0.000 0.801 50 E CB 0.045 29.838 29.700 0.155 0.000 0.750 50 E HN 0.271 nan 8.360 nan 0.000 0.452 51 R N 0.591 121.148 120.500 0.095 0.000 2.096 51 R HA -0.218 4.145 4.340 0.038 0.000 0.240 51 R C 2.033 178.388 176.300 0.090 0.000 1.139 51 R CA 1.900 58.053 56.100 0.088 0.000 0.952 51 R CB -0.199 30.155 30.300 0.091 0.000 0.854 51 R HN 0.068 nan 8.270 nan 0.000 0.436 52 E N -0.757 119.506 120.200 0.105 0.000 2.409 52 E HA -0.052 4.321 4.350 0.038 0.000 0.198 52 E C 0.502 177.154 176.600 0.087 0.000 1.024 52 E CA 0.942 57.408 56.400 0.109 0.000 0.861 52 E CB -0.076 29.709 29.700 0.141 0.000 0.788 52 E HN 0.603 nan 8.360 nan 0.000 0.521 53 G N -0.783 108.065 108.800 0.081 0.000 2.204 53 G HA2 -0.218 3.764 3.960 0.038 0.000 0.244 53 G HA3 -0.218 3.764 3.960 0.038 0.000 0.244 53 G C 0.624 175.566 174.900 0.070 0.000 1.062 53 G CA 0.345 45.490 45.100 0.074 0.000 0.798 53 G HN 0.227 nan 8.290 nan 0.000 0.496 54 V N -0.777 119.179 119.914 0.070 0.000 3.570 54 V HA 0.428 4.571 4.120 0.038 0.000 0.257 54 V C 1.279 177.416 176.094 0.072 0.000 1.272 54 V CA 0.875 63.211 62.300 0.058 0.000 1.079 54 V CB 0.354 32.198 31.823 0.036 0.000 0.829 54 V HN 0.382 nan 8.190 nan 0.000 0.454 55 L N 0.107 121.386 121.223 0.094 0.000 2.319 55 L HA 0.618 4.981 4.340 0.038 0.000 0.267 55 L C -0.710 176.262 176.870 0.170 0.000 1.011 55 L CA -0.309 54.615 54.840 0.140 0.000 0.818 55 L CB 2.273 44.424 42.059 0.153 0.000 1.316 55 L HN 0.161 nan 8.230 nan 0.000 0.432 56 Q N 0.408 120.336 119.800 0.214 0.000 2.389 56 Q HA 0.499 4.862 4.340 0.038 0.000 0.277 56 Q C -1.311 174.848 176.000 0.266 0.000 1.082 56 Q CA -0.630 55.298 55.803 0.209 0.000 0.810 56 Q CB 2.977 31.805 28.738 0.150 0.000 1.374 56 Q HN 0.731 nan 8.270 nan 0.000 0.422 57 S N 0.808 116.618 115.700 0.182 0.000 2.607 57 S HA 0.862 5.355 4.470 0.038 0.000 0.303 57 S C -1.205 173.488 174.600 0.154 0.000 1.086 57 S CA -0.607 57.591 58.200 -0.004 0.000 0.995 57 S CB 1.153 64.187 63.200 -0.276 0.000 1.084 57 S HN 0.617 nan 8.310 nan 0.000 0.507 58 Y N -1.967 118.280 120.300 -0.089 0.000 2.474 58 Y HA 0.656 5.229 4.550 0.038 0.000 0.326 58 Y C -0.805 175.093 175.900 -0.002 0.000 1.160 58 Y CA -1.086 56.995 58.100 -0.032 0.000 1.056 58 Y CB 0.143 38.594 38.460 -0.016 0.000 1.330 58 Y HN 0.666 nan 8.280 nan 0.000 0.447 70 K N 3.418 123.695 120.400 -0.206 0.000 2.347 70 K HA 0.289 4.632 4.320 0.038 0.000 0.262 70 K C -1.316 174.998 176.600 -0.477 0.000 1.052 70 K CA -0.489 55.611 56.287 -0.312 0.000 0.946 70 K CB 0.457 32.785 32.500 -0.286 0.000 1.220 70 K HN 0.423 nan 8.250 nan 0.000 0.450 71 Y N 2.441 122.373 120.300 -0.613 0.000 2.304 71 Y HA 0.160 4.732 4.550 0.038 0.000 0.328 71 Y C -0.387 175.145 175.900 -0.613 0.000 1.123 71 Y CA 0.067 57.804 58.100 -0.605 0.000 1.218 71 Y CB 0.718 38.639 38.460 -0.899 0.000 1.207 71 Y HN 0.404 nan 8.280 nan 0.000 0.495 72 Y N 2.465 122.803 120.300 0.064 0.000 2.387 72 Y HA 0.496 5.069 4.550 0.038 0.000 0.336 72 Y C -0.386 175.637 175.900 0.206 0.000 1.067 72 Y CA -1.100 57.079 58.100 0.132 0.000 1.114 72 Y CB 1.620 40.128 38.460 0.080 0.000 1.208 72 Y HN 0.413 nan 8.280 nan 0.000 0.458 73 K N 1.531 122.158 120.400 0.379 0.000 2.502 73 K HA 0.644 4.987 4.320 0.038 0.000 0.257 73 K C -1.566 175.152 176.600 0.196 0.000 0.938 73 K CA -0.802 55.653 56.287 0.280 0.000 0.819 73 K CB 1.904 34.581 32.500 0.296 0.000 1.333 73 K HN 0.575 nan 8.250 nan 0.000 0.434 74 I N 2.563 123.215 120.570 0.136 0.000 2.618 74 I HA -0.067 4.125 4.170 0.038 0.000 0.284 74 I C 0.645 176.810 176.117 0.080 0.000 1.146 74 I CA 0.272 61.629 61.300 0.095 0.000 1.425 74 I CB 1.169 39.210 38.000 0.068 0.000 1.383 74 I HN 0.927 nan 8.210 nan 0.000 0.562 75 S N 6.483 122.226 115.700 0.072 0.000 2.602 75 S HA 0.415 4.908 4.470 0.038 0.000 0.240 75 S C -0.042 174.585 174.600 0.044 0.000 0.992 75 S CA -0.593 57.641 58.200 0.057 0.000 0.971 75 S CB -0.602 62.638 63.200 0.065 0.000 0.855 75 S HN 0.532 nan 8.310 nan 0.000 0.481 76 I N -3.240 117.356 120.570 0.043 0.000 3.074 76 I HA 0.955 5.148 4.170 0.038 0.000 0.310 76 I C -0.917 175.218 176.117 0.031 0.000 1.153 76 I CA -1.754 59.569 61.300 0.038 0.000 0.993 76 I CB 1.990 40.019 38.000 0.048 0.000 1.237 76 I HN -0.047 nan 8.210 nan 0.000 0.443 77 A N 3.028 125.862 122.820 0.024 0.000 2.855 77 A HA 0.630 4.972 4.320 0.038 0.000 0.313 77 A C -0.752 176.837 177.584 0.008 0.000 1.173 77 A CA -0.570 51.474 52.037 0.012 0.000 0.753 77 A CB 0.349 19.348 19.000 -0.002 0.000 1.200 77 A HN 0.639 nan 8.150 nan 0.000 0.442 78 K N 0.781 121.199 120.400 0.030 0.000 2.378 78 K HA 0.642 4.985 4.320 0.038 0.000 0.252 78 K C -0.719 175.918 176.600 0.061 0.000 0.931 78 K CA -0.525 55.784 56.287 0.036 0.000 0.794 78 K CB 2.406 34.965 32.500 0.098 0.000 1.181 78 K HN 0.458 nan 8.250 nan 0.000 0.425 79 S N 1.302 117.008 115.700 0.009 0.000 2.565 79 S HA 0.531 5.024 4.470 0.038 0.000 0.290 79 S C -1.271 173.420 174.600 0.152 0.000 1.150 79 S CA -0.471 57.789 58.200 0.100 0.000 1.058 79 S CB 0.484 63.632 63.200 -0.086 0.000 1.032 79 S HN 0.371 nan 8.310 nan 0.000 0.510 80 Y N 0.511 120.918 120.300 0.177 0.000 2.545 80 Y HA 0.657 5.229 4.550 0.037 0.000 0.348 80 Y C -0.467 175.482 175.900 0.082 0.000 1.002 80 Y CA -0.622 57.544 58.100 0.110 0.000 1.039 80 Y CB 1.808 40.257 38.460 -0.018 0.000 1.271 80 Y HN 0.341 nan 8.280 nan 0.000 0.467 81 V N 4.224 124.255 119.914 0.195 0.000 2.733 81 V HA 0.530 4.673 4.120 0.038 0.000 0.306 81 V C -1.310 174.717 176.094 -0.112 0.000 1.084 81 V CA -0.898 61.350 62.300 -0.088 0.000 0.905 81 V CB 1.741 33.475 31.823 -0.149 0.000 1.010 81 V HN 0.590 nan 8.190 nan 0.000 0.424 82 F N 1.667 121.460 119.950 -0.263 0.000 2.626 82 F HA 0.926 5.475 4.527 0.037 0.000 0.311 82 F C -0.570 174.979 175.800 -0.419 0.000 1.088 82 F CA -0.625 57.121 58.000 -0.424 0.000 0.949 82 F CB 2.219 41.247 39.000 0.047 0.000 1.322 82 F HN 0.299 nan 8.300 nan 0.000 0.461 83 T N 3.161 117.575 114.554 -0.234 0.000 2.886 83 T HA 0.624 4.997 4.350 0.038 0.000 0.292 83 T C -1.943 172.958 174.700 0.336 0.000 1.012 83 T CA -0.447 61.672 62.100 0.032 0.000 0.982 83 T CB 1.737 70.672 68.868 0.111 0.000 1.018 83 T HN 0.766 nan 8.240 nan 0.000 0.451 84 L N 4.055 125.474 121.223 0.327 0.000 2.471 84 L HA 0.694 5.057 4.340 0.038 0.000 0.263 84 L C -0.168 176.814 176.870 0.188 0.000 0.985 84 L CA 0.020 55.045 54.840 0.308 0.000 0.868 84 L CB 1.044 43.238 42.059 0.224 0.000 1.203 84 L HN 0.892 nan 8.230 nan 0.000 0.429 85 T N 1.230 115.899 114.554 0.191 0.000 2.887 85 T HA 0.659 5.032 4.350 0.038 0.000 0.292 85 T C -2.303 172.467 174.700 0.117 0.000 1.087 85 T CA -1.633 60.548 62.100 0.134 0.000 1.009 85 T CB 1.638 70.590 68.868 0.140 0.000 1.203 85 T HN 0.278 nan 8.240 nan 0.000 0.518 86 P HA 0.042 nan 4.420 nan 0.000 0.225 86 P C 1.057 178.405 177.300 0.080 0.000 1.148 86 P CA 0.745 63.885 63.100 0.067 0.000 0.779 86 P CB 0.173 31.903 31.700 0.049 0.000 0.780 87 E N -0.645 119.616 120.200 0.102 0.000 2.216 87 E HA 0.112 4.485 4.350 0.038 0.000 0.192 87 E C 1.196 177.877 176.600 0.136 0.000 0.973 87 E CA 0.708 57.171 56.400 0.104 0.000 0.851 87 E CB -0.123 29.641 29.700 0.107 0.000 0.804 87 E HN 0.417 nan 8.360 nan 0.000 0.477 88 M N -1.437 118.280 119.600 0.196 0.000 2.421 88 M HA 0.576 5.079 4.480 0.038 0.000 0.287 88 M C -1.379 175.151 176.300 0.382 0.000 1.183 88 M CA -0.942 54.518 55.300 0.267 0.000 0.916 88 M CB 2.692 35.473 32.600 0.302 0.000 1.701 88 M HN -0.125 nan 8.290 nan 0.000 0.470 89 F N 4.870 124.956 119.950 0.226 0.000 2.579 89 F HA 0.859 5.408 4.527 0.036 0.000 0.325 89 F C -2.095 173.894 175.800 0.315 0.000 1.162 89 F CA -0.120 58.012 58.000 0.220 0.000 0.946 89 F CB 1.376 40.442 39.000 0.110 0.000 1.211 89 F HN 0.887 nan 8.300 nan 0.000 0.447 90 W N 6.871 127.865 121.300 -0.511 0.000 3.118 90 W HA 0.632 5.314 4.660 0.038 0.000 0.328 90 W C -2.587 173.764 176.519 -0.280 0.000 1.239 90 W CA -1.604 55.418 57.345 -0.538 0.000 1.176 90 W CB 0.684 30.018 29.460 -0.210 0.000 1.433 90 W HN 0.699 nan 8.180 nan 0.000 0.562 91 Y N 0.016 120.218 120.300 -0.163 0.000 2.562 91 Y HA 0.781 5.354 4.550 0.039 0.000 0.345 91 Y C -1.111 174.931 175.900 0.236 0.000 1.045 91 Y CA -1.508 56.549 58.100 -0.070 0.000 1.028 91 Y CB 1.951 40.587 38.460 0.293 0.000 1.297 91 Y HN 0.338 nan 8.280 nan 0.000 0.463 92 K N 1.772 122.385 120.400 0.354 0.000 2.507 92 K HA 0.514 4.857 4.320 0.038 0.000 0.251 92 K C -0.708 175.857 176.600 -0.058 0.000 0.943 92 K CA -0.547 55.901 56.287 0.268 0.000 0.794 92 K CB 1.967 34.708 32.500 0.402 0.000 1.188 92 K HN 1.126 nan 8.250 nan 0.000 0.428 93 G N 3.339 111.944 108.800 -0.325 0.000 2.395 93 G HA2 0.562 4.545 3.960 0.038 0.000 0.283 93 G HA3 0.562 4.545 3.960 0.038 0.000 0.283 93 G C -0.684 173.984 174.900 -0.387 0.000 1.178 93 G CA -0.503 44.021 45.100 -0.961 0.000 0.837 93 G HN 0.431 nan 8.290 nan 0.000 0.518 94 L N 2.162 123.185 121.223 -0.334 0.000 2.404 94 L HA 0.306 4.668 4.340 0.038 0.000 0.272 94 L C -0.810 176.000 176.870 -0.100 0.000 0.980 94 L CA -1.020 53.745 54.840 -0.126 0.000 0.836 94 L CB 2.181 44.217 42.059 -0.039 0.000 1.238 94 L HN 0.373 nan 8.230 nan 0.000 0.408 95 D N 4.162 124.525 120.400 -0.063 0.000 2.390 95 D HA 0.381 5.044 4.640 0.038 0.000 0.249 95 D C -0.025 176.251 176.300 -0.040 0.000 1.144 95 D CA 0.155 54.133 54.000 -0.037 0.000 0.880 95 D CB 1.889 42.679 40.800 -0.017 0.000 1.182 95 D HN 0.283 nan 8.370 nan 0.000 0.451 96 L N 0.609 121.807 121.223 -0.041 0.000 2.440 96 L HA 0.616 4.979 4.340 0.038 0.000 0.262 96 L C 1.626 178.480 176.870 -0.026 0.000 1.072 96 L CA -0.484 54.327 54.840 -0.049 0.000 0.798 96 L CB 1.274 43.291 42.059 -0.070 0.000 1.307 96 L HN 0.669 nan 8.230 nan 0.000 0.475 97 G N -0.349 108.438 108.800 -0.022 0.000 2.163 97 G HA2 -0.194 3.789 3.960 0.038 0.000 0.207 97 G HA3 -0.194 3.789 3.960 0.038 0.000 0.207 97 G C -0.522 174.379 174.900 0.001 0.000 2.263 97 G CA -0.483 44.610 45.100 -0.011 0.000 1.616 97 G HN 0.517 nan 8.290 nan 0.000 0.521 98 D N 3.172 123.575 120.400 0.005 0.000 2.545 98 D HA 0.552 5.215 4.640 0.038 0.000 0.227 98 D C 0.676 176.992 176.300 0.026 0.000 1.150 98 D CA 0.872 54.880 54.000 0.014 0.000 1.046 98 D CB 0.477 41.284 40.800 0.012 0.000 1.098 98 D HN 0.745 nan 8.370 nan 0.000 0.502 99 A N 2.542 125.386 122.820 0.038 0.000 2.395 99 A HA 0.277 4.620 4.320 0.038 0.000 0.286 99 A C 0.179 177.799 177.584 0.060 0.000 1.193 99 A CA -0.601 51.473 52.037 0.061 0.000 0.852 99 A CB 0.098 19.157 19.000 0.098 0.000 1.118 99 A HN 0.261 nan 8.150 nan 0.000 0.524 100 E N 3.294 123.526 120.200 0.054 0.000 2.014 100 E HA 0.386 4.758 4.350 0.038 0.000 0.275 100 E C -0.952 175.666 176.600 0.030 0.000 0.997 100 E CA -0.270 56.150 56.400 0.034 0.000 0.804 100 E CB 0.783 30.495 29.700 0.020 0.000 1.090 100 E HN 0.577 nan 8.360 nan 0.000 0.401 101 L N 5.138 126.370 121.223 0.015 0.000 2.678 101 L HA 0.128 4.491 4.340 0.038 0.000 0.276 101 L C 0.766 177.593 176.870 -0.072 0.000 1.142 101 L CA 0.245 55.072 54.840 -0.022 0.000 0.961 101 L CB -0.637 41.397 42.059 -0.043 0.000 1.291 101 L HN 0.580 nan 8.230 nan 0.000 0.476 102 R N 1.128 121.551 120.500 -0.127 0.000 2.987 102 R HA 0.700 5.063 4.340 0.038 0.000 0.248 102 R C -1.404 174.624 176.300 -0.454 0.000 1.264 102 R CA -1.137 54.789 56.100 -0.289 0.000 1.026 102 R CB 1.354 31.439 30.300 -0.359 0.000 1.286 102 R HN 0.123 nan 8.270 nan 0.000 0.483 103 D N -0.180 119.893 120.400 -0.545 0.000 2.252 103 D HA 0.476 5.139 4.640 0.038 0.000 0.245 103 D C -1.246 174.631 176.300 -0.705 0.000 1.009 103 D CA -0.148 53.582 54.000 -0.451 0.000 0.870 103 D CB 1.356 42.038 40.800 -0.196 0.000 1.251 103 D HN 0.283 nan 8.370 nan 0.000 0.460 104 F N -0.355 119.586 119.950 -0.016 0.000 2.547 104 F HA 0.315 4.865 4.527 0.038 0.000 0.316 104 F C 0.422 176.215 175.800 -0.011 0.000 1.121 104 F CA -0.965 57.029 58.000 -0.010 0.000 0.911 104 F CB 1.955 40.953 39.000 -0.004 0.000 1.179 104 F HN -0.028 nan 8.300 nan 0.000 0.443 105 E N 4.217 124.501 120.200 0.138 0.000 2.133 105 E HA 0.537 4.910 4.350 0.038 0.000 0.274 105 E C -0.775 175.871 176.600 0.078 0.000 0.930 105 E CA -0.580 55.868 56.400 0.080 0.000 0.770 105 E CB 1.233 30.954 29.700 0.035 0.000 1.104 105 E HN 0.496 nan 8.360 nan 0.000 0.403 106 I N 4.099 124.703 120.570 0.056 0.000 2.442 106 I HA 0.258 4.451 4.170 0.038 0.000 0.279 106 I C 0.122 176.246 176.117 0.012 0.000 1.081 106 I CA -0.504 60.816 61.300 0.032 0.000 1.197 106 I CB 0.360 38.371 38.000 0.019 0.000 1.394 106 I HN 0.375 nan 8.210 nan 0.000 0.488 107 S N 6.503 122.208 115.700 0.008 0.000 2.423 107 S HA 0.327 4.820 4.470 0.038 0.000 0.302 107 S C 1.274 175.867 174.600 -0.011 0.000 1.143 107 S CA -0.353 57.846 58.200 -0.001 0.000 1.080 107 S CB 0.878 64.078 63.200 -0.000 0.000 1.081 107 S HN 0.491 nan 8.310 nan 0.000 0.522 108 L N 1.362 122.577 121.223 -0.013 0.000 2.575 108 L HA 0.155 4.518 4.340 0.038 0.000 0.228 108 L C 0.672 177.532 176.870 -0.017 0.000 1.075 108 L CA 0.194 55.021 54.840 -0.021 0.000 0.867 108 L CB 0.161 42.205 42.059 -0.024 0.000 1.097 108 L HN 0.402 nan 8.230 nan 0.000 0.485 109 S N 0.233 115.927 115.700 -0.011 0.000 2.562 109 S HA 0.484 4.977 4.470 0.038 0.000 0.275 109 S C 0.521 175.117 174.600 -0.007 0.000 1.281 109 S CA -0.433 57.762 58.200 -0.008 0.000 1.045 109 S CB 1.524 64.721 63.200 -0.005 0.000 0.962 109 S HN 0.243 nan 8.310 nan 0.000 0.503 110 G N 2.610 111.407 108.800 -0.006 0.000 4.190 110 G HA2 0.424 4.407 3.960 0.038 0.000 0.328 110 G HA3 0.424 4.407 3.960 0.038 0.000 0.328 110 G C -0.124 174.773 174.900 -0.006 0.000 1.364 110 G CA -0.543 44.554 45.100 -0.005 0.000 1.259 110 G HN 0.638 nan 8.290 nan 0.000 0.525 111 L N 0.837 122.054 121.223 -0.011 0.000 2.559 111 L HA -0.013 4.350 4.340 0.038 0.000 0.282 111 L C 0.594 177.461 176.870 -0.006 0.000 1.232 111 L CA -0.299 54.533 54.840 -0.012 0.000 0.885 111 L CB 0.557 42.600 42.059 -0.026 0.000 1.131 111 L HN 0.276 nan 8.230 nan 0.000 0.498 112 D N 2.401 122.801 120.400 0.000 0.000 2.402 112 D HA -0.048 4.615 4.640 0.038 0.000 0.268 112 D C 1.056 177.362 176.300 0.009 0.000 1.294 112 D CA 0.187 54.191 54.000 0.006 0.000 0.945 112 D CB 0.858 41.664 40.800 0.011 0.000 1.112 112 D HN 0.520 nan 8.370 nan 0.000 0.517 113 T N 2.203 116.761 114.554 0.007 0.000 3.023 113 T HA 0.042 4.415 4.350 0.038 0.000 0.266 113 T C 1.001 175.709 174.700 0.014 0.000 1.093 113 T CA 1.214 63.320 62.100 0.010 0.000 1.129 113 T CB 0.147 69.019 68.868 0.006 0.000 0.899 113 T HN 0.527 nan 8.240 nan 0.000 0.491 114 E N 2.138 122.346 120.200 0.013 0.000 3.132 114 E HA 0.452 4.825 4.350 0.038 0.000 0.241 114 E C -3.112 173.496 176.600 0.014 0.000 1.196 114 E CA -1.991 54.417 56.400 0.014 0.000 0.869 114 E CB 0.252 29.959 29.700 0.011 0.000 1.387 114 E HN 0.264 nan 8.360 nan 0.000 0.393 115 P HA 0.273 nan 4.420 nan 0.000 0.292 115 P C 0.637 177.946 177.300 0.015 0.000 1.287 115 P CA -0.234 62.876 63.100 0.017 0.000 0.800 115 P CB 1.864 33.577 31.700 0.022 0.000 0.945 116 S N 0.672 116.378 115.700 0.011 0.000 2.524 116 S HA 0.098 4.591 4.470 0.038 0.000 0.216 116 S C 0.709 175.314 174.600 0.008 0.000 0.987 116 S CA 0.143 58.349 58.200 0.009 0.000 0.909 116 S CB -0.645 62.559 63.200 0.007 0.000 0.781 116 S HN 0.630 nan 8.310 nan 0.000 0.521 117 T N -0.221 114.337 114.554 0.008 0.000 2.896 117 T HA 0.679 5.052 4.350 0.038 0.000 0.297 117 T C -0.454 174.249 174.700 0.005 0.000 1.108 117 T CA -0.932 61.171 62.100 0.005 0.000 1.004 117 T CB 1.464 70.334 68.868 0.003 0.000 1.159 117 T HN 0.078 nan 8.240 nan 0.000 0.499 118 L N 2.359 123.582 121.223 -0.000 0.000 2.444 118 L HA 0.242 4.605 4.340 0.038 0.000 0.251 118 L C 2.002 178.871 176.870 -0.003 0.000 1.247 118 L CA 1.356 56.193 54.840 -0.005 0.000 0.825 118 L CB 0.030 42.082 42.059 -0.012 0.000 1.129 118 L HN 1.146 nan 8.230 nan 0.000 0.527 119 K N -2.055 118.341 120.400 -0.007 0.000 4.104 119 K HA -0.364 3.979 4.320 0.038 0.000 0.367 119 K C 1.371 177.975 176.600 0.007 0.000 0.615 119 K CA 1.767 58.052 56.287 -0.003 0.000 1.598 119 K CB -1.524 30.973 32.500 -0.004 0.000 1.261 119 K HN 0.459 nan 8.250 nan 0.000 0.503 120 E N 0.572 120.777 120.200 0.010 0.000 2.216 120 E HA 0.146 4.519 4.350 0.038 0.000 0.192 120 E C 1.846 178.463 176.600 0.028 0.000 0.988 120 E CA 1.213 57.623 56.400 0.016 0.000 0.834 120 E CB -0.170 29.538 29.700 0.013 0.000 0.772 120 E HN 0.541 nan 8.360 nan 0.000 0.479 121 M N -0.566 119.050 119.600 0.028 0.000 2.254 121 M HA 0.099 4.602 4.480 0.038 0.000 0.265 121 M C 2.267 178.609 176.300 0.070 0.000 1.066 121 M CA 1.218 56.547 55.300 0.048 0.000 1.123 121 M CB -0.207 32.411 32.600 0.030 0.000 1.388 121 M HN 0.279 nan 8.290 nan 0.000 0.425 122 I N -0.473 120.116 120.570 0.032 0.000 2.315 122 I HA -0.233 3.960 4.170 0.038 0.000 0.248 122 I C 2.255 178.414 176.117 0.070 0.000 1.117 122 I CA 1.098 62.416 61.300 0.031 0.000 1.404 122 I CB -0.510 37.483 38.000 -0.012 0.000 1.071 122 I HN 0.266 nan 8.210 nan 0.000 0.419 123 T N 0.410 114.993 114.554 0.049 0.000 2.652 123 T HA -0.184 4.189 4.350 0.038 0.000 0.267 123 T C 1.497 176.229 174.700 0.054 0.000 1.039 123 T CA 1.776 63.901 62.100 0.042 0.000 1.153 123 T CB -0.283 68.600 68.868 0.025 0.000 0.863 123 T HN 0.330 nan 8.240 nan 0.000 0.428 124 D N 0.320 120.758 120.400 0.064 0.000 2.117 124 D HA -0.023 4.640 4.640 0.038 0.000 0.198 124 D C 1.756 178.089 176.300 0.055 0.000 0.982 124 D CA 0.672 54.701 54.000 0.048 0.000 0.828 124 D CB -0.565 40.262 40.800 0.045 0.000 0.967 124 D HN 0.330 nan 8.370 nan 0.000 0.464 125 F N 1.266 121.198 119.950 -0.029 0.000 2.171 125 F HA -0.182 4.346 4.527 0.002 0.000 0.300 125 F C 2.128 177.896 175.800 -0.054 0.000 1.090 125 F CA 0.893 58.867 58.000 -0.042 0.000 1.293 125 F CB 0.119 39.092 39.000 -0.045 0.000 1.013 125 F HN -0.139 nan 8.300 nan 0.000 0.486 126 I N -0.063 120.604 120.570 0.162 0.000 2.202 126 I HA -0.267 3.926 4.170 0.038 0.000 0.242 126 I C 2.386 178.497 176.117 -0.010 0.000 1.091 126 I CA 1.070 62.411 61.300 0.067 0.000 1.368 126 I CB -1.576 36.456 38.000 0.054 0.000 1.058 126 I HN -0.044 nan 8.210 nan 0.000 0.410 127 K N 0.839 121.232 120.400 -0.011 0.000 2.113 127 K HA -0.120 4.223 4.320 0.038 0.000 0.208 127 K C 2.266 178.823 176.600 -0.072 0.000 1.047 127 K CA 1.192 57.461 56.287 -0.031 0.000 0.928 127 K CB -1.099 31.390 32.500 -0.019 0.000 0.716 127 K HN 0.602 nan 8.250 nan 0.000 0.446 128 A N 1.405 124.147 122.820 -0.129 0.000 1.897 128 A HA -0.131 4.212 4.320 0.038 0.000 0.215 128 A C 2.060 179.516 177.584 -0.213 0.000 1.181 128 A CA 1.589 53.503 52.037 -0.205 0.000 0.620 128 A CB -0.559 18.228 19.000 -0.354 0.000 0.821 128 A HN 0.433 nan 8.150 nan 0.000 0.443 129 N N 0.274 118.843 118.700 -0.217 0.000 2.166 129 N HA -0.113 4.650 4.740 0.038 0.000 0.186 129 N C 1.551 176.997 175.510 -0.107 0.000 1.019 129 N CA 1.150 54.094 53.050 -0.176 0.000 0.856 129 N CB -0.179 38.241 38.487 -0.112 0.000 0.993 129 N HN 0.331 nan 8.380 nan 0.000 0.426 130 K N 0.972 121.329 120.400 -0.072 0.000 2.097 130 K HA -0.035 4.308 4.320 0.038 0.000 0.205 130 K C 1.495 178.076 176.600 -0.032 0.000 1.050 130 K CA 0.814 57.077 56.287 -0.039 0.000 0.938 130 K CB -0.044 32.442 32.500 -0.022 0.000 0.718 130 K HN 0.313 nan 8.250 nan 0.000 0.442 131 E N 0.732 120.903 120.200 -0.048 0.000 2.158 131 E HA -0.093 4.280 4.350 0.038 0.000 0.191 131 E C 2.028 178.599 176.600 -0.049 0.000 0.982 131 E CA 0.316 56.694 56.400 -0.036 0.000 0.823 131 E CB -0.223 29.452 29.700 -0.043 0.000 0.766 131 E HN 0.105 nan 8.360 nan 0.000 0.468 132 L N 1.706 122.882 121.223 -0.077 0.000 2.093 132 L HA -0.089 4.274 4.340 0.038 0.000 0.208 132 L C 1.879 178.719 176.870 -0.050 0.000 1.085 132 L CA 1.650 56.446 54.840 -0.074 0.000 0.755 132 L CB -0.198 41.788 42.059 -0.121 0.000 0.904 132 L HN -0.019 nan 8.230 nan 0.000 0.435 133 E N -0.606 119.564 120.200 -0.050 0.000 2.204 133 E HA -0.226 4.147 4.350 0.038 0.000 0.195 133 E C 2.001 178.592 176.600 -0.015 0.000 0.990 133 E CA 1.044 57.430 56.400 -0.024 0.000 0.821 133 E CB 0.008 29.698 29.700 -0.017 0.000 0.750 133 E HN 0.535 nan 8.360 nan 0.000 0.477 134 K N 0.249 120.638 120.400 -0.018 0.000 2.076 134 K HA -0.051 4.291 4.320 0.038 0.000 0.204 134 K C 2.202 178.661 176.600 -0.235 0.000 1.051 134 K CA 0.763 57.032 56.287 -0.030 0.000 0.949 134 K CB 0.020 32.565 32.500 0.075 0.000 0.726 134 K HN -0.035 nan 8.250 nan 0.000 0.443 135 V N 1.823 121.648 119.914 -0.148 0.000 2.287 135 V HA -0.258 3.885 4.120 0.038 0.000 0.248 135 V C 2.206 178.229 176.094 -0.120 0.000 1.053 135 V CA 1.574 63.781 62.300 -0.154 0.000 1.027 135 V CB -0.400 31.374 31.823 -0.081 0.000 0.646 135 V HN 0.186 nan 8.190 nan 0.000 0.447 136 L N -0.475 120.720 121.223 -0.047 0.000 2.083 136 L HA -0.118 4.245 4.340 0.038 0.000 0.209 136 L C 2.537 179.408 176.870 0.002 0.000 1.083 136 L CA 1.723 56.591 54.840 0.046 0.000 0.752 136 L CB -0.848 41.258 42.059 0.079 0.000 0.899 136 L HN 0.281 nan 8.230 nan 0.000 0.433 137 E N -0.465 119.666 120.200 -0.115 0.000 2.051 137 E HA -0.166 4.207 4.350 0.038 0.000 0.192 137 E C 2.304 178.688 176.600 -0.359 0.000 0.991 137 E CA 1.319 57.631 56.400 -0.146 0.000 0.799 137 E CB -0.336 29.351 29.700 -0.022 0.000 0.748 137 E HN 0.430 nan 8.360 nan 0.000 0.449 138 A N 0.963 123.246 122.820 -0.896 0.000 1.892 138 A HA -0.224 4.119 4.320 0.038 0.000 0.218 138 A C 2.158 179.618 177.584 -0.206 0.000 1.188 138 A CA 1.674 53.191 52.037 -0.866 0.000 0.631 138 A CB -0.985 17.489 19.000 -0.877 0.000 0.822 138 A HN 0.317 nan 8.150 nan 0.000 0.447 139 F N 0.799 120.604 119.950 -0.241 0.000 2.095 139 F HA -0.189 4.363 4.527 0.041 0.000 0.298 139 F C 2.210 177.969 175.800 -0.070 0.000 1.104 139 F CA 2.291 60.220 58.000 -0.118 0.000 1.232 139 F CB -0.377 38.567 39.000 -0.093 0.000 0.987 139 F HN 0.257 nan 8.300 nan 0.000 0.475 140 K N -0.630 119.678 120.400 -0.154 0.000 2.074 140 K HA -0.187 4.156 4.320 0.038 0.000 0.209 140 K C 1.929 178.441 176.600 -0.146 0.000 1.048 140 K CA 2.071 58.239 56.287 -0.198 0.000 0.926 140 K CB -0.388 32.075 32.500 -0.062 0.000 0.713 140 K HN 0.321 nan 8.250 nan 0.000 0.444 141 T N 1.325 115.843 114.554 -0.061 0.000 2.737 141 T HA -0.064 4.308 4.350 0.038 0.000 0.265 141 T C 1.863 176.572 174.700 0.015 0.000 1.038 141 T CA 1.459 63.574 62.100 0.025 0.000 1.144 141 T CB -0.117 68.840 68.868 0.149 0.000 0.866 141 T HN 0.193 nan 8.240 nan 0.000 0.434 142 I N 0.923 121.477 120.570 -0.025 0.000 2.315 142 I HA -0.099 4.093 4.170 0.038 0.000 0.248 142 I C 2.676 178.795 176.117 0.003 0.000 1.117 142 I CA 1.032 62.337 61.300 0.008 0.000 1.404 142 I CB -0.302 37.703 38.000 0.007 0.000 1.071 142 I HN 0.135 nan 8.210 nan 0.000 0.419 143 E N 0.497 120.597 120.200 -0.167 0.000 2.152 143 E HA -0.108 4.265 4.350 0.038 0.000 0.192 143 E C 2.377 178.913 176.600 -0.108 0.000 0.983 143 E CA 0.866 57.139 56.400 -0.211 0.000 0.818 143 E CB -0.143 29.258 29.700 -0.500 0.000 0.758 143 E HN 0.334 nan 8.360 nan 0.000 0.467 144 S N 0.486 116.142 115.700 -0.073 0.000 2.382 144 S HA -0.164 4.329 4.470 0.038 0.000 0.228 144 S C 1.768 176.386 174.600 0.031 0.000 1.027 144 S CA 0.975 59.163 58.200 -0.019 0.000 0.991 144 S CB -0.295 62.907 63.200 0.003 0.000 0.823 144 S HN 0.356 nan 8.310 nan 0.000 0.469 145 Y N 2.049 122.316 120.300 -0.055 0.000 2.184 145 Y HA -0.020 4.553 4.550 0.039 0.000 0.290 145 Y C 2.309 178.186 175.900 -0.039 0.000 1.129 145 Y CA 1.393 59.473 58.100 -0.034 0.000 1.144 145 Y CB -0.144 38.303 38.460 -0.020 0.000 0.995 145 Y HN 0.051 nan 8.280 nan 0.000 0.513 146 R N -0.873 119.661 120.500 0.056 0.000 2.115 146 R HA -0.131 4.231 4.340 0.038 0.000 0.230 146 R C 2.662 178.902 176.300 -0.102 0.000 1.111 146 R CA 1.235 57.314 56.100 -0.034 0.000 0.976 146 R CB -0.437 29.871 30.300 0.013 0.000 0.870 146 R HN 0.241 nan 8.270 nan 0.000 0.445 147 S N -0.201 115.450 115.700 -0.082 0.000 2.371 147 S HA -0.074 4.419 4.470 0.038 0.000 0.224 147 S C 1.945 176.492 174.600 -0.089 0.000 1.029 147 S CA 1.345 59.502 58.200 -0.072 0.000 0.978 147 S CB -0.012 63.157 63.200 -0.051 0.000 0.833 147 S HN 0.216 nan 8.310 nan 0.000 0.466 148 S N 1.240 116.868 115.700 -0.121 0.000 2.355 148 S HA 0.007 4.500 4.470 0.038 0.000 0.222 148 S C 1.706 176.201 174.600 -0.174 0.000 1.031 148 S CA 1.172 59.291 58.200 -0.134 0.000 0.993 148 S CB -0.516 62.599 63.200 -0.141 0.000 0.859 148 S HN 0.465 nan 8.310 nan 0.000 0.453 149 L N 1.151 122.205 121.223 -0.282 0.000 2.083 149 L HA 0.007 4.370 4.340 0.038 0.000 0.209 149 L C 2.167 178.945 176.870 -0.153 0.000 1.083 149 L CA 1.651 56.328 54.840 -0.271 0.000 0.752 149 L CB -0.588 41.222 42.059 -0.415 0.000 0.899 149 L HN 0.267 nan 8.230 nan 0.000 0.433 150 M N -0.647 118.871 119.600 -0.136 0.000 2.117 150 M HA -0.188 4.314 4.480 0.038 0.000 0.262 150 M C 2.420 178.688 176.300 -0.053 0.000 1.065 150 M CA 1.604 56.839 55.300 -0.108 0.000 1.114 150 M CB -0.514 32.005 32.600 -0.135 0.000 1.361 150 M HN 0.223 nan 8.290 nan 0.000 0.408 151 R N -0.107 120.366 120.500 -0.045 0.000 2.091 151 R HA -0.201 4.162 4.340 0.038 0.000 0.238 151 R C 1.968 178.259 176.300 -0.015 0.000 1.136 151 R CA 1.942 58.032 56.100 -0.018 0.000 0.959 151 R CB -0.136 30.147 30.300 -0.027 0.000 0.856 151 R HN 0.420 nan 8.270 nan 0.000 0.437 152 K N -0.055 120.323 120.400 -0.037 0.000 2.062 152 K HA -0.053 4.290 4.320 0.038 0.000 0.205 152 K C 2.127 178.728 176.600 0.001 0.000 1.051 152 K CA 1.287 57.558 56.287 -0.027 0.000 0.941 152 K CB -0.080 32.389 32.500 -0.051 0.000 0.719 152 K HN 0.210 nan 8.250 nan 0.000 0.440 153 I N 1.209 121.778 120.570 -0.001 0.000 2.286 153 I HA -0.314 3.879 4.170 0.038 0.000 0.248 153 I C 2.330 178.500 176.117 0.088 0.000 1.115 153 I CA 1.191 62.517 61.300 0.043 0.000 1.392 153 I CB -0.148 37.860 38.000 0.014 0.000 1.065 153 I HN -0.005 nan 8.210 nan 0.000 0.418 154 K N -0.108 120.328 120.400 0.059 0.000 2.097 154 K HA -0.167 4.176 4.320 0.038 0.000 0.205 154 K C 2.132 178.786 176.600 0.090 0.000 1.050 154 K CA 1.410 57.746 56.287 0.083 0.000 0.938 154 K CB -0.571 31.976 32.500 0.078 0.000 0.718 154 K HN 0.476 nan 8.250 nan 0.000 0.442 155 E N -0.223 120.011 120.200 0.057 0.000 2.028 155 E HA -0.013 4.360 4.350 0.038 0.000 0.190 155 E C 2.234 178.859 176.600 0.042 0.000 0.984 155 E CA 0.972 57.396 56.400 0.039 0.000 0.800 155 E CB -0.496 29.212 29.700 0.013 0.000 0.758 155 E HN 0.579 nan 8.360 nan 0.000 0.448 156 A N -0.742 122.101 122.820 0.039 0.000 1.940 156 A HA -0.164 4.179 4.320 0.038 0.000 0.219 156 A C 2.141 179.729 177.584 0.006 0.000 1.176 156 A CA 1.918 53.963 52.037 0.014 0.000 0.631 156 A CB -1.018 17.989 19.000 0.012 0.000 0.814 156 A HN 0.651 nan 8.150 nan 0.000 0.446 157 Y N -0.778 119.501 120.300 -0.035 0.000 2.145 157 Y HA -0.168 4.405 4.550 0.038 0.000 0.286 157 Y C 2.175 178.035 175.900 -0.067 0.000 1.145 157 Y CA 1.938 60.007 58.100 -0.051 0.000 1.148 157 Y CB -0.203 38.248 38.460 -0.015 0.000 0.981 157 Y HN 0.278 nan 8.280 nan 0.000 0.507 158 L N 0.008 121.322 121.223 0.151 0.000 2.083 158 L HA -0.207 4.156 4.340 0.038 0.000 0.209 158 L C 2.397 179.263 176.870 -0.008 0.000 1.083 158 L CA 1.671 56.559 54.840 0.079 0.000 0.752 158 L CB -0.660 41.443 42.059 0.073 0.000 0.899 158 L HN -0.101 nan 8.230 nan 0.000 0.433 159 K N -0.739 119.645 120.400 -0.027 0.000 2.001 159 K HA -0.113 4.230 4.320 0.038 0.000 0.208 159 K C 2.019 178.555 176.600 -0.106 0.000 1.048 159 K CA 1.662 57.917 56.287 -0.053 0.000 0.932 159 K CB -0.531 31.944 32.500 -0.042 0.000 0.715 159 K HN 0.565 nan 8.250 nan 0.000 0.437 160 E N -0.945 119.157 120.200 -0.164 0.000 2.106 160 E HA -0.033 4.340 4.350 0.038 0.000 0.192 160 E C 0.300 176.682 176.600 -0.363 0.000 0.984 160 E CA 0.957 57.206 56.400 -0.251 0.000 0.806 160 E CB 0.145 29.669 29.700 -0.294 0.000 0.750 160 E HN 0.243 nan 8.360 nan 0.000 0.458 161 I N -1.476 118.843 120.570 -0.418 0.000 2.702 161 I HA 0.211 4.404 4.170 0.038 0.000 0.287 161 I C 0.043 176.060 176.117 -0.168 0.000 1.342 161 I CA -0.351 60.709 61.300 -0.401 0.000 1.063 161 I CB 1.749 39.273 38.000 -0.793 0.000 1.331 161 I HN -0.085 nan 8.210 nan 0.000 0.427 162 G N 4.716 113.483 108.800 -0.055 0.000 3.332 162 G HA2 0.023 4.006 3.960 0.038 0.000 0.242 162 G HA3 0.023 4.006 3.960 0.038 0.000 0.242 162 G C 0.011 174.966 174.900 0.091 0.000 1.276 162 G CA -0.136 44.985 45.100 0.035 0.000 0.988 162 G HN 0.604 nan 8.290 nan 0.000 0.517 163 D N 0.364 120.855 120.400 0.151 0.000 2.339 163 D HA 0.252 4.915 4.640 0.038 0.000 0.241 163 D C 1.369 177.762 176.300 0.156 0.000 1.183 163 D CA -0.520 53.580 54.000 0.167 0.000 0.859 163 D CB 1.243 42.167 40.800 0.206 0.000 1.067 163 D HN -0.068 nan 8.370 nan 0.000 0.484 164 M N 2.250 121.903 119.600 0.088 0.000 2.123 164 M HA -0.124 4.379 4.480 0.038 0.000 0.263 164 M C 2.151 178.458 176.300 0.012 0.000 1.069 164 M CA 1.534 56.863 55.300 0.047 0.000 1.133 164 M CB -0.472 32.156 32.600 0.047 0.000 1.356 164 M HN 0.538 nan 8.290 nan 0.000 0.415 165 T N -2.639 111.931 114.554 0.027 0.000 2.951 165 T HA -0.116 4.257 4.350 0.038 0.000 0.268 165 T C 1.783 176.489 174.700 0.010 0.000 1.073 165 T CA 1.127 63.236 62.100 0.015 0.000 1.134 165 T CB -0.414 68.468 68.868 0.023 0.000 0.884 165 T HN 0.465 nan 8.240 nan 0.000 0.479 166 Q N 0.119 119.941 119.800 0.038 0.000 2.084 166 Q HA 0.019 4.382 4.340 0.038 0.000 0.202 166 Q C 2.257 178.140 176.000 -0.195 0.000 0.978 166 Q CA 1.363 57.193 55.803 0.044 0.000 0.844 166 Q CB -0.291 28.607 28.738 0.265 0.000 0.898 166 Q HN 0.479 nan 8.270 nan 0.000 0.426 167 L N 0.347 121.328 121.223 -0.404 0.000 2.056 167 L HA -0.056 4.306 4.340 0.038 0.000 0.207 167 L C 2.119 178.885 176.870 -0.173 0.000 1.078 167 L CA 1.970 56.462 54.840 -0.580 0.000 0.749 167 L CB -0.748 41.022 42.059 -0.481 0.000 0.901 167 L HN 0.090 nan 8.230 nan 0.000 0.433 168 A N 0.104 122.881 122.820 -0.072 0.000 1.892 168 A HA -0.241 4.102 4.320 0.038 0.000 0.218 168 A C 2.296 179.921 177.584 0.069 0.000 1.188 168 A CA 2.422 54.463 52.037 0.006 0.000 0.631 168 A CB -1.040 17.957 19.000 -0.006 0.000 0.822 168 A HN 0.529 nan 8.150 nan 0.000 0.447 169 I N -1.080 119.511 120.570 0.035 0.000 2.163 169 I HA -0.254 3.938 4.170 0.038 0.000 0.243 169 I C 2.467 178.651 176.117 0.112 0.000 1.085 169 I CA 1.440 62.784 61.300 0.073 0.000 1.347 169 I CB -0.237 37.789 38.000 0.044 0.000 1.044 169 I HN 0.420 nan 8.210 nan 0.000 0.408 170 L N 0.089 121.335 121.223 0.037 0.000 2.017 170 L HA -0.286 4.077 4.340 0.038 0.000 0.208 170 L C 2.712 179.616 176.870 0.058 0.000 1.073 170 L CA 1.917 56.773 54.840 0.026 0.000 0.745 170 L CB -0.831 41.186 42.059 -0.071 0.000 0.894 170 L HN 0.294 nan 8.230 nan 0.000 0.432 171 H N -1.531 117.525 119.070 -0.023 0.000 2.319 171 H HA -0.293 4.286 4.556 0.038 0.000 0.297 171 H C 2.119 177.472 175.328 0.041 0.000 1.097 171 H CA 2.613 58.663 56.048 0.002 0.000 1.285 171 H CB -0.358 29.406 29.762 0.003 0.000 1.368 171 H HN 0.549 nan 8.280 nan 0.000 0.495 172 Y N 0.931 121.330 120.300 0.165 0.000 2.163 172 Y HA -0.152 4.421 4.550 0.039 0.000 0.288 172 Y C 2.808 178.735 175.900 0.045 0.000 1.136 172 Y CA 1.442 59.601 58.100 0.098 0.000 1.147 172 Y CB -0.496 37.993 38.460 0.048 0.000 0.987 172 Y HN 0.096 nan 8.280 nan 0.000 0.509 173 L N -0.447 120.861 121.223 0.141 0.000 2.265 173 L HA -0.228 4.134 4.340 0.038 0.000 0.215 173 L C 2.177 179.027 176.870 -0.033 0.000 1.117 173 L CA 0.906 55.775 54.840 0.048 0.000 0.782 173 L CB -0.489 41.623 42.059 0.089 0.000 0.914 173 L HN 0.331 nan 8.230 nan 0.000 0.441 174 L N -0.918 120.276 121.223 -0.048 0.000 2.131 174 L HA -0.146 4.217 4.340 0.038 0.000 0.206 174 L C 2.307 179.115 176.870 -0.102 0.000 1.087 174 L CA 0.859 55.655 54.840 -0.073 0.000 0.767 174 L CB -0.144 41.854 42.059 -0.101 0.000 0.917 174 L HN 0.234 nan 8.230 nan 0.000 0.441 175 L N -0.994 120.141 121.223 -0.146 0.000 2.102 175 L HA 0.012 4.375 4.340 0.038 0.000 0.202 175 L C 0.197 176.961 176.870 -0.175 0.000 1.076 175 L CA 0.500 55.252 54.840 -0.147 0.000 0.761 175 L CB -0.208 41.768 42.059 -0.138 0.000 0.921 175 L HN 0.282 nan 8.230 nan 0.000 0.444 176 N N 0.519 119.040 118.700 -0.298 0.000 2.417 176 N HA 0.185 4.948 4.740 0.038 0.000 0.274 176 N C 0.787 176.192 175.510 -0.175 0.000 0.987 176 N CA 0.056 52.943 53.050 -0.272 0.000 0.912 176 N CB 1.682 39.898 38.487 -0.451 0.000 1.177 176 N HN -0.004 nan 8.380 nan 0.000 0.490 177 G N 1.432 110.180 108.800 -0.086 0.000 2.462 177 G HA2 -0.180 3.803 3.960 0.038 0.000 0.220 177 G HA3 -0.180 3.803 3.960 0.038 0.000 0.220 177 G C 0.636 175.533 174.900 -0.005 0.000 1.121 177 G CA 0.814 45.892 45.100 -0.037 0.000 0.758 177 G HN 0.415 nan 8.290 nan 0.000 0.559 178 R N -1.578 118.926 120.500 0.006 0.000 2.836 178 R HA 0.710 5.073 4.340 0.038 0.000 0.269 178 R C -1.259 175.107 176.300 0.110 0.000 1.010 178 R CA -0.266 55.864 56.100 0.049 0.000 0.930 178 R CB 2.229 32.551 30.300 0.036 0.000 1.218 178 R HN 0.217 nan 8.270 nan 0.000 0.473 179 A N 0.179 123.074 122.820 0.125 0.000 2.605 179 A HA 0.481 4.824 4.320 0.038 0.000 0.294 179 A C -0.871 176.763 177.584 0.082 0.000 1.062 179 A CA -0.777 51.355 52.037 0.159 0.000 0.682 179 A CB 1.449 20.611 19.000 0.271 0.000 1.278 179 A HN 0.683 nan 8.150 nan 0.000 0.410 180 T N -0.793 113.794 114.554 0.056 0.000 2.918 180 T HA 0.491 4.863 4.350 0.038 0.000 0.283 180 T C 1.262 175.967 174.700 0.008 0.000 1.001 180 T CA 0.049 62.166 62.100 0.028 0.000 1.041 180 T CB 0.934 69.813 68.868 0.019 0.000 1.028 180 T HN 1.041 nan 8.240 nan 0.000 0.511 181 V N 1.268 121.184 119.914 0.003 0.000 2.324 181 V HA -0.161 3.982 4.120 0.038 0.000 0.250 181 V C 2.914 178.995 176.094 -0.023 0.000 1.060 181 V CA 1.877 64.171 62.300 -0.009 0.000 1.042 181 V CB -0.971 30.850 31.823 -0.003 0.000 0.650 181 V HN 0.890 nan 8.190 nan 0.000 0.450 182 E N 0.260 120.451 120.200 -0.015 0.000 2.033 182 E HA -0.261 4.112 4.350 0.038 0.000 0.199 182 E C 2.264 178.843 176.600 -0.036 0.000 1.011 182 E CA 1.848 58.236 56.400 -0.020 0.000 0.815 182 E CB -0.247 29.448 29.700 -0.009 0.000 0.755 182 E HN 0.730 nan 8.360 nan 0.000 0.451 183 E N 0.490 120.669 120.200 -0.035 0.000 2.033 183 E HA -0.213 4.160 4.350 0.038 0.000 0.199 183 E C 2.446 178.953 176.600 -0.155 0.000 1.011 183 E CA 1.192 57.553 56.400 -0.064 0.000 0.815 183 E CB -0.296 29.392 29.700 -0.020 0.000 0.755 183 E HN 0.173 nan 8.360 nan 0.000 0.451 184 L N 0.641 121.755 121.223 -0.181 0.000 1.989 184 L HA -0.241 4.122 4.340 0.038 0.000 0.211 184 L C 2.761 179.541 176.870 -0.150 0.000 1.071 184 L CA 1.236 55.930 54.840 -0.244 0.000 0.749 184 L CB -0.559 41.407 42.059 -0.155 0.000 0.890 184 L HN 0.130 nan 8.230 nan 0.000 0.431 185 S N -0.129 115.519 115.700 -0.087 0.000 2.380 185 S HA -0.314 4.179 4.470 0.038 0.000 0.229 185 S C 1.900 176.467 174.600 -0.055 0.000 1.043 185 S CA 2.030 60.196 58.200 -0.057 0.000 1.038 185 S CB -0.645 62.532 63.200 -0.038 0.000 0.872 185 S HN 0.596 nan 8.310 nan 0.000 0.456 186 D N 1.395 121.760 120.400 -0.059 0.000 2.078 186 D HA -0.116 4.547 4.640 0.038 0.000 0.193 186 D C 2.163 178.445 176.300 -0.030 0.000 0.990 186 D CA 1.414 55.389 54.000 -0.042 0.000 0.827 186 D CB -0.704 40.074 40.800 -0.038 0.000 0.975 186 D HN 0.358 nan 8.370 nan 0.000 0.451 187 R N -0.317 120.153 120.500 -0.051 0.000 2.159 187 R HA -0.005 4.358 4.340 0.038 0.000 0.237 187 R C 2.329 178.679 176.300 0.082 0.000 1.131 187 R CA 0.681 56.805 56.100 0.039 0.000 0.982 187 R CB -0.483 29.729 30.300 -0.146 0.000 0.868 187 R HN 0.520 nan 8.270 nan 0.000 0.453 188 L N -0.090 121.119 121.223 -0.022 0.000 2.607 188 L HA 0.132 4.494 4.340 0.038 0.000 0.228 188 L C -0.034 176.805 176.870 -0.051 0.000 1.123 188 L CA -0.189 54.631 54.840 -0.033 0.000 0.890 188 L CB -0.269 41.767 42.059 -0.039 0.000 1.103 188 L HN 0.064 nan 8.230 nan 0.000 0.468 189 N N 0.774 119.443 118.700 -0.052 0.000 2.661 189 N HA -0.193 4.570 4.740 0.038 0.000 0.249 189 N C -0.672 174.813 175.510 -0.041 0.000 1.142 189 N CA 1.053 54.070 53.050 -0.054 0.000 0.727 189 N CB -1.219 37.221 38.487 -0.078 0.000 1.099 189 N HN 0.316 nan 8.380 nan 0.000 0.558 190 L N -1.721 119.482 121.223 -0.034 0.000 2.381 190 L HA 0.600 4.963 4.340 0.038 0.000 0.268 190 L C 0.946 177.803 176.870 -0.021 0.000 0.997 190 L CA -1.015 53.810 54.840 -0.024 0.000 0.818 190 L CB 1.457 43.505 42.059 -0.018 0.000 1.310 190 L HN 0.072 nan 8.230 nan 0.000 0.416 191 K N 0.495 120.885 120.400 -0.016 0.000 2.455 191 K HA 0.027 4.369 4.320 0.038 0.000 0.269 191 K C 0.967 177.560 176.600 -0.012 0.000 0.972 191 K CA 0.462 56.741 56.287 -0.013 0.000 0.938 191 K CB 0.024 32.519 32.500 -0.009 0.000 0.931 191 K HN 0.663 nan 8.250 nan 0.000 0.507 192 E N 0.202 120.395 120.200 -0.011 0.000 2.097 192 E HA -0.184 4.189 4.350 0.038 0.000 0.196 192 E C 2.404 179.002 176.600 -0.004 0.000 1.000 192 E CA 1.567 57.962 56.400 -0.009 0.000 0.804 192 E CB -0.282 29.413 29.700 -0.008 0.000 0.740 192 E HN 0.555 nan 8.360 nan 0.000 0.454 193 R N 0.481 120.980 120.500 -0.003 0.000 2.073 193 R HA -0.142 4.220 4.340 0.038 0.000 0.234 193 R C 2.522 178.824 176.300 0.003 0.000 1.134 193 R CA 1.960 58.061 56.100 0.001 0.000 0.952 193 R CB -1.062 29.238 30.300 0.001 0.000 0.850 193 R HN 0.569 nan 8.270 nan 0.000 0.433 194 E N -0.435 119.767 120.200 0.002 0.000 2.409 194 E HA -0.027 4.346 4.350 0.038 0.000 0.198 194 E C 1.919 178.524 176.600 0.008 0.000 1.024 194 E CA 1.035 57.439 56.400 0.006 0.000 0.861 194 E CB -0.280 29.422 29.700 0.003 0.000 0.788 194 E HN 0.553 nan 8.360 nan 0.000 0.521 195 V N 0.168 120.084 119.914 0.003 0.000 2.500 195 V HA -0.030 4.113 4.120 0.038 0.000 0.243 195 V C 2.347 178.448 176.094 0.011 0.000 1.039 195 V CA 1.271 63.573 62.300 0.003 0.000 1.053 195 V CB -0.410 31.408 31.823 -0.009 0.000 0.695 195 V HN 0.243 nan 8.190 nan 0.000 0.463 196 R N 0.799 121.305 120.500 0.009 0.000 2.096 196 R HA -0.171 4.192 4.340 0.038 0.000 0.235 196 R C 2.303 178.611 176.300 0.014 0.000 1.127 196 R CA 1.819 57.926 56.100 0.011 0.000 0.968 196 R CB -0.228 30.076 30.300 0.007 0.000 0.861 196 R HN 0.773 nan 8.270 nan 0.000 0.440 197 E N 0.321 120.530 120.200 0.016 0.000 2.285 197 E HA -0.109 4.264 4.350 0.038 0.000 0.194 197 E C 1.366 177.985 176.600 0.032 0.000 0.997 197 E CA 0.550 56.962 56.400 0.019 0.000 0.845 197 E CB 0.042 29.752 29.700 0.018 0.000 0.782 197 E HN 0.082 nan 8.360 nan 0.000 0.491 198 K N 1.067 121.490 120.400 0.038 0.000 2.097 198 K HA -0.000 4.343 4.320 0.038 0.000 0.205 198 K C 2.151 178.791 176.600 0.066 0.000 1.050 198 K CA 0.710 57.033 56.287 0.060 0.000 0.938 198 K CB -0.172 32.360 32.500 0.054 0.000 0.718 198 K HN 0.276 nan 8.250 nan 0.000 0.442 199 I N 0.573 121.170 120.570 0.045 0.000 2.252 199 I HA -0.231 3.962 4.170 0.038 0.000 0.245 199 I C 2.586 178.718 176.117 0.025 0.000 1.102 199 I CA 0.964 62.289 61.300 0.042 0.000 1.385 199 I CB -0.306 37.712 38.000 0.031 0.000 1.064 199 I HN 0.064 nan 8.210 nan 0.000 0.414 200 S N 0.420 116.127 115.700 0.013 0.000 2.382 200 S HA -0.200 4.292 4.470 0.038 0.000 0.228 200 S C 1.936 176.516 174.600 -0.035 0.000 1.027 200 S CA 1.532 59.726 58.200 -0.011 0.000 0.991 200 S CB -0.181 63.015 63.200 -0.007 0.000 0.823 200 S HN 0.427 nan 8.310 nan 0.000 0.469 201 E N 0.864 121.063 120.200 -0.002 0.000 2.072 201 E HA -0.119 4.254 4.350 0.038 0.000 0.191 201 E C 2.150 178.707 176.600 -0.071 0.000 0.985 201 E CA 1.563 57.959 56.400 -0.006 0.000 0.801 201 E CB -0.209 29.547 29.700 0.093 0.000 0.750 201 E HN 0.788 nan 8.360 nan 0.000 0.452 202 M N -1.056 118.578 119.600 0.056 0.000 2.619 202 M HA 0.224 4.727 4.480 0.038 0.000 0.251 202 M C 2.080 178.354 176.300 -0.044 0.000 1.106 202 M CA 0.990 56.380 55.300 0.151 0.000 1.086 202 M CB 0.065 32.852 32.600 0.311 0.000 1.465 202 M HN -0.057 nan 8.290 nan 0.000 0.506 203 A N 1.964 124.714 122.820 -0.118 0.000 2.070 203 A HA -0.081 4.262 4.320 0.038 0.000 0.220 203 A C 2.240 179.683 177.584 -0.235 0.000 1.159 203 A CA 1.160 53.125 52.037 -0.119 0.000 0.656 203 A CB -0.571 18.379 19.000 -0.083 0.000 0.800 203 A HN 0.651 nan 8.150 nan 0.000 0.453 204 R N -1.357 118.832 120.500 -0.519 0.000 2.096 204 R HA -0.107 4.256 4.340 0.038 0.000 0.235 204 R C 1.395 177.390 176.300 -0.508 0.000 1.127 204 R CA 1.871 57.572 56.100 -0.664 0.000 0.968 204 R CB -0.372 29.263 30.300 -1.108 0.000 0.861 204 R HN 0.698 nan 8.270 nan 0.000 0.440 205 F N -0.322 119.634 119.950 0.011 0.000 2.514 205 F HA 0.169 4.718 4.527 0.038 0.000 0.281 205 F C 0.888 176.704 175.800 0.026 0.000 1.060 205 F CA -0.771 57.224 58.000 -0.009 0.000 1.397 205 F CB 0.124 39.081 39.000 -0.072 0.000 1.129 205 F HN -0.241 nan 8.300 nan 0.000 0.620 206 V N -1.777 118.264 119.914 0.212 0.000 2.715 206 V HA 0.545 4.688 4.120 0.038 0.000 0.310 206 V C -2.708 173.441 176.094 0.093 0.000 1.054 206 V CA -2.614 59.789 62.300 0.171 0.000 0.928 206 V CB 1.424 33.393 31.823 0.244 0.000 1.007 206 V HN -0.145 nan 8.190 nan 0.000 0.437 207 P HA 0.207 nan 4.420 nan 0.000 0.232 207 P C -0.201 177.126 177.300 0.046 0.000 1.738 207 P CA 0.280 63.408 63.100 0.046 0.000 0.948 207 P CB 0.111 31.836 31.700 0.041 0.000 1.943 208 V N 1.184 121.128 119.914 0.050 0.000 2.785 208 V HA 0.568 4.711 4.120 0.038 0.000 0.300 208 V C -0.021 176.091 176.094 0.030 0.000 1.062 208 V CA -0.220 62.108 62.300 0.047 0.000 1.029 208 V CB 1.293 33.153 31.823 0.063 0.000 1.024 208 V HN 0.303 nan 8.190 nan 0.000 0.477 209 K N 5.128 125.545 120.400 0.029 0.000 2.546 209 K HA 0.588 4.931 4.320 0.038 0.000 0.264 209 K C -1.203 175.410 176.600 0.021 0.000 0.937 209 K CA -0.645 55.653 56.287 0.020 0.000 0.833 209 K CB 1.203 33.712 32.500 0.015 0.000 1.378 209 K HN 0.619 nan 8.250 nan 0.000 0.432 210 I N 3.419 123.998 120.570 0.016 0.000 2.282 210 I HA 0.318 4.511 4.170 0.038 0.000 0.290 210 I C 0.638 176.763 176.117 0.013 0.000 1.090 210 I CA -0.929 60.381 61.300 0.016 0.000 1.231 210 I CB 0.057 38.065 38.000 0.013 0.000 1.434 210 I HN 0.692 nan 8.210 nan 0.000 0.487 211 I N 2.673 123.252 120.570 0.015 0.000 3.156 211 I HA 0.396 4.589 4.170 0.038 0.000 0.306 211 I C 0.909 177.033 176.117 0.012 0.000 1.048 211 I CA -0.378 60.929 61.300 0.013 0.000 1.207 211 I CB 0.243 38.252 38.000 0.014 0.000 1.456 211 I HN 0.689 nan 8.210 nan 0.000 0.616 212 N N 0.782 119.488 118.700 0.010 0.000 1.194 212 N HA -0.319 4.444 4.740 0.038 0.000 0.131 212 N C -0.089 175.426 175.510 0.008 0.000 0.688 212 N CA 2.044 55.099 53.050 0.009 0.000 0.927 212 N CB -0.872 37.621 38.487 0.010 0.000 1.224 212 N HN 0.856 nan 8.380 nan 0.000 0.529 213 D N -1.053 119.352 120.400 0.008 0.000 2.486 213 D HA 0.144 4.807 4.640 0.038 0.000 0.243 213 D C 0.259 176.564 176.300 0.008 0.000 1.146 213 D CA 0.124 54.128 54.000 0.007 0.000 0.821 213 D CB 0.242 41.045 40.800 0.006 0.000 1.201 213 D HN 0.506 nan 8.370 nan 0.000 0.525 214 N N -0.755 117.952 118.700 0.010 0.000 2.036 214 N HA -0.006 4.757 4.740 0.038 0.000 0.228 214 N C -0.591 174.929 175.510 0.017 0.000 1.368 214 N CA 0.032 53.089 53.050 0.011 0.000 0.846 214 N CB 0.157 38.649 38.487 0.009 0.000 1.145 214 N HN -0.212 nan 8.380 nan 0.000 0.502 215 T N 1.634 116.200 114.554 0.019 0.000 2.737 215 T HA 0.383 4.756 4.350 0.038 0.000 0.296 215 T C 0.067 174.785 174.700 0.030 0.000 0.922 215 T CA -0.292 61.824 62.100 0.026 0.000 1.079 215 T CB 1.823 70.705 68.868 0.023 0.000 0.892 215 T HN -0.073 nan 8.240 nan 0.000 0.514 216 V N 4.848 124.786 119.914 0.040 0.000 2.350 216 V HA 0.553 4.695 4.120 0.038 0.000 0.276 216 V C 0.149 176.275 176.094 0.054 0.000 1.028 216 V CA -0.577 61.751 62.300 0.046 0.000 0.860 216 V CB 1.155 33.009 31.823 0.052 0.000 0.990 216 V HN 0.686 nan 8.190 nan 0.000 0.453 217 V N 6.392 126.332 119.914 0.044 0.000 3.078 217 V HA 0.586 4.729 4.120 0.038 0.000 0.311 217 V C -0.507 175.610 176.094 0.039 0.000 1.138 217 V CA -0.714 61.611 62.300 0.040 0.000 1.007 217 V CB 2.552 34.393 31.823 0.030 0.000 1.045 217 V HN 0.759 nan 8.190 nan 0.000 0.432 218 L N 2.872 124.117 121.223 0.037 0.000 2.418 218 L HA 0.440 4.803 4.340 0.038 0.000 0.265 218 L C 0.319 177.207 176.870 0.029 0.000 1.143 218 L CA -0.299 54.563 54.840 0.036 0.000 0.809 218 L CB 0.684 42.764 42.059 0.036 0.000 1.124 218 L HN 0.609 nan 8.230 nan 0.000 0.456 219 D N 2.314 122.732 120.400 0.029 0.000 2.558 219 D HA -0.011 4.652 4.640 0.038 0.000 0.221 219 D C 0.972 177.286 176.300 0.023 0.000 1.143 219 D CA -0.055 53.959 54.000 0.024 0.000 1.010 219 D CB 0.644 41.457 40.800 0.022 0.000 1.068 219 D HN 0.482 nan 8.370 nan 0.000 0.511 220 E N 1.760 121.972 120.200 0.020 0.000 2.108 220 E HA -0.251 4.122 4.350 0.038 0.000 0.203 220 E C 1.056 177.667 176.600 0.018 0.000 1.022 220 E CA 1.527 57.938 56.400 0.019 0.000 0.823 220 E CB 0.007 29.716 29.700 0.015 0.000 0.744 220 E HN 0.600 nan 8.360 nan 0.000 0.456 221 D N 0.937 121.346 120.400 0.015 0.000 2.106 221 D HA -0.188 4.475 4.640 0.038 0.000 0.191 221 D C 2.139 178.448 176.300 0.015 0.000 0.997 221 D CA 1.491 55.499 54.000 0.014 0.000 0.834 221 D CB -0.395 40.412 40.800 0.012 0.000 0.956 221 D HN 0.260 nan 8.370 nan 0.000 0.448 222 Q N -0.138 119.672 119.800 0.017 0.000 2.084 222 Q HA -0.067 4.296 4.340 0.038 0.000 0.202 222 Q C 2.408 178.421 176.000 0.022 0.000 0.978 222 Q CA 0.815 56.629 55.803 0.018 0.000 0.844 222 Q CB -0.120 28.629 28.738 0.019 0.000 0.898 222 Q HN 0.400 nan 8.270 nan 0.000 0.426 223 I N 0.530 121.115 120.570 0.025 0.000 2.286 223 I HA -0.199 3.994 4.170 0.038 0.000 0.248 223 I C 0.787 176.921 176.117 0.027 0.000 1.115 223 I CA 0.548 61.865 61.300 0.030 0.000 1.392 223 I CB -0.193 37.827 38.000 0.033 0.000 1.065 223 I HN 0.130 nan 8.210 nan 0.000 0.418 224 L N 0.000 121.237 121.223 0.023 0.000 2.949 224 L HA 0.000 4.363 4.340 0.038 0.000 0.249 224 L CA 0.000 54.852 54.840 0.021 0.000 0.813 224 L CB 0.000 42.071 42.059 0.020 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502