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 2bmk_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLQESGGG LVQPGHSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGL DATA SEQUENCE IANGYTKEYS ASVKGRFTIS RDNSQSILYL QLRAEDSATY YcVRDKGSYF DATA SEQUENCE AYWGQGTTVT VSSAKTTPPS VYPLAPGSXX XXNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSPRPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPRD 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.590 176.600 -0.016 0.000 1.382 1 E CA 0.000 56.405 56.400 0.009 0.000 0.976 1 E CB 0.000 29.716 29.700 0.027 0.000 0.812 2 V N 4.275 124.126 119.914 -0.104 0.000 2.585 2 V HA 0.239 4.359 4.120 0.000 0.000 0.296 2 V C 0.250 176.319 176.094 -0.043 0.000 1.035 2 V CA 0.547 62.740 62.300 -0.179 0.000 1.084 2 V CB 1.019 32.345 31.823 -0.829 0.000 0.953 2 V HN 0.553 nan 8.190 nan 0.000 0.483 3 K N 4.263 124.688 120.400 0.041 0.000 2.501 3 K HA 0.666 4.986 4.320 0.000 0.000 0.252 3 K C -2.116 174.531 176.600 0.079 0.000 0.934 3 K CA -0.783 55.541 56.287 0.061 0.000 0.797 3 K CB 1.693 34.214 32.500 0.034 0.000 1.270 3 K HN 0.426 nan 8.250 nan 0.000 0.431 4 L N 2.951 124.222 121.223 0.079 0.000 2.365 4 L HA 0.465 4.805 4.340 0.000 0.000 0.273 4 L C -0.891 176.004 176.870 0.042 0.000 1.000 4 L CA -0.411 54.462 54.840 0.055 0.000 0.819 4 L CB 1.995 44.089 42.059 0.058 0.000 1.284 4 L HN 0.559 nan 8.230 nan 0.000 0.418 5 Q N 2.430 122.233 119.800 0.005 0.000 2.337 5 Q HA 0.391 4.731 4.340 0.000 0.000 0.264 5 Q C -1.089 174.920 176.000 0.016 0.000 1.007 5 Q CA -0.620 55.191 55.803 0.013 0.000 0.727 5 Q CB 2.430 31.162 28.738 -0.009 0.000 1.256 5 Q HN 0.564 nan 8.270 nan 0.000 0.467 6 E N 1.028 121.263 120.200 0.058 0.000 2.318 6 E HA 0.625 4.975 4.350 0.000 0.000 0.265 6 E C -0.229 176.410 176.600 0.066 0.000 1.069 6 E CA -0.228 56.233 56.400 0.102 0.000 0.893 6 E CB 1.263 31.074 29.700 0.185 0.000 1.076 6 E HN 0.616 nan 8.360 nan 0.000 0.414 7 S N -0.796 114.945 115.700 0.068 0.000 2.655 7 S HA 0.644 5.115 4.470 0.000 0.000 0.266 7 S C 0.521 175.129 174.600 0.013 0.000 1.149 7 S CA -0.552 57.663 58.200 0.025 0.000 0.818 7 S CB 1.058 64.263 63.200 0.009 0.000 1.130 7 S HN 1.080 nan 8.310 nan 0.000 0.476 8 G N -0.641 108.150 108.800 -0.014 0.000 2.176 8 G HA2 0.074 4.034 3.960 0.000 0.000 0.232 8 G HA3 0.074 4.034 3.960 0.000 0.000 0.232 8 G C 0.747 175.604 174.900 -0.072 0.000 0.986 8 G CA 0.304 45.383 45.100 -0.036 0.000 0.643 8 G HN 1.607 nan 8.290 nan 0.000 0.522 9 G N -0.746 108.015 108.800 -0.065 0.000 2.588 9 G HA2 0.811 4.771 3.960 0.000 0.000 0.278 9 G HA3 0.811 4.771 3.960 0.000 0.000 0.278 9 G C 0.779 175.640 174.900 -0.066 0.000 1.307 9 G CA 1.069 46.122 45.100 -0.080 0.000 1.016 9 G HN 1.899 nan 8.290 nan 0.000 0.503 10 G N -1.859 106.905 108.800 -0.059 0.000 2.270 10 G HA2 0.359 4.320 3.960 0.000 0.000 0.268 10 G HA3 0.359 4.320 3.960 0.000 0.000 0.268 10 G C -1.283 173.590 174.900 -0.046 0.000 1.312 10 G CA -0.220 44.844 45.100 -0.061 0.000 1.050 10 G HN 1.322 nan 8.290 nan 0.000 0.474 11 L N 0.497 121.698 121.223 -0.036 0.000 2.331 11 L HA 0.792 5.133 4.340 0.000 0.000 0.278 11 L C 0.259 177.143 176.870 0.022 0.000 1.106 11 L CA -0.353 54.488 54.840 0.002 0.000 0.824 11 L CB 1.227 43.307 42.059 0.034 0.000 1.142 11 L HN 1.359 nan 8.230 nan 0.000 0.443 12 V N 5.500 125.436 119.914 0.036 0.000 2.888 12 V HA 0.441 4.561 4.120 0.000 0.000 0.309 12 V C -0.565 175.543 176.094 0.023 0.000 1.114 12 V CA -0.602 61.719 62.300 0.036 0.000 0.940 12 V CB 2.222 34.056 31.823 0.019 0.000 1.021 12 V HN 0.904 nan 8.190 nan 0.000 0.426 13 Q N 5.777 125.557 119.800 -0.033 0.000 2.314 13 Q HA 0.342 4.682 4.340 0.000 0.000 0.258 13 Q C -2.424 173.470 176.000 -0.176 0.000 0.954 13 Q CA -1.490 54.208 55.803 -0.175 0.000 0.890 13 Q CB 1.125 29.585 28.738 -0.462 0.000 1.210 13 Q HN 0.541 nan 8.270 nan 0.000 0.410 14 P HA -0.083 nan 4.420 nan 0.000 0.261 14 P C 0.383 177.645 177.300 -0.063 0.000 1.183 14 P CA 1.180 64.251 63.100 -0.049 0.000 0.761 14 P CB 0.407 32.090 31.700 -0.028 0.000 0.785 15 G N 1.354 110.165 108.800 0.019 0.000 2.213 15 G HA2 -0.208 3.752 3.960 0.000 0.000 0.236 15 G HA3 -0.208 3.752 3.960 0.000 0.000 0.236 15 G C 0.268 175.281 174.900 0.187 0.000 0.991 15 G CA -0.270 44.875 45.100 0.076 0.000 0.629 15 G HN 0.614 nan 8.290 nan 0.000 0.517 16 H N 0.293 119.367 119.070 0.006 0.000 2.437 16 H HA 0.642 5.198 4.556 0.000 0.000 0.338 16 H C 0.159 175.473 175.328 -0.023 0.000 1.495 16 H CA -0.038 56.005 56.048 -0.009 0.000 1.453 16 H CB 1.138 30.894 29.762 -0.010 0.000 1.707 16 H HN 0.254 nan 8.280 nan 0.000 0.655 17 S N 0.327 116.065 115.700 0.064 0.000 2.681 17 S HA 0.487 4.957 4.470 0.000 0.000 0.299 17 S C -1.293 173.269 174.600 -0.064 0.000 1.113 17 S CA -0.611 57.572 58.200 -0.029 0.000 1.013 17 S CB 1.640 64.799 63.200 -0.069 0.000 1.076 17 S HN 0.284 nan 8.310 nan 0.000 0.534 18 L N 1.627 122.768 121.223 -0.137 0.000 2.513 18 L HA 0.523 4.863 4.340 0.000 0.000 0.261 18 L C -1.083 175.646 176.870 -0.235 0.000 0.945 18 L CA -0.246 54.491 54.840 -0.171 0.000 0.848 18 L CB 1.892 43.834 42.059 -0.195 0.000 1.334 18 L HN 0.671 nan 8.230 nan 0.000 0.407 19 R N 4.781 125.168 120.500 -0.187 0.000 2.337 19 R HA 0.665 5.005 4.340 0.000 0.000 0.319 19 R C -1.346 174.877 176.300 -0.129 0.000 0.954 19 R CA -0.587 55.407 56.100 -0.177 0.000 0.840 19 R CB 0.751 30.967 30.300 -0.140 0.000 1.164 19 R HN 0.706 nan 8.270 nan 0.000 0.472 20 L N 2.115 123.215 121.223 -0.206 0.000 2.399 20 L HA 0.427 4.768 4.340 0.000 0.000 0.266 20 L C 0.128 177.079 176.870 0.136 0.000 1.114 20 L CA -0.440 54.321 54.840 -0.133 0.000 0.804 20 L CB 1.771 43.590 42.059 -0.400 0.000 1.146 20 L HN 0.583 nan 8.230 nan 0.000 0.451 21 S N 0.259 116.064 115.700 0.175 0.000 2.568 21 S HA 0.487 4.957 4.470 0.000 0.000 0.293 21 S C -1.156 173.515 174.600 0.119 0.000 1.089 21 S CA -0.558 57.714 58.200 0.119 0.000 0.945 21 S CB 2.069 65.308 63.200 0.065 0.000 1.077 21 S HN 0.715 nan 8.310 nan 0.000 0.485 22 c N 3.179 121.751 118.600 -0.046 0.000 2.547 22 c HA 0.786 5.356 4.570 0.000 0.000 0.327 22 c C 0.111 174.083 174.090 -0.197 0.000 1.076 22 c CA -0.509 55.768 56.329 -0.088 0.000 1.390 22 c CB -1.220 41.163 42.510 -0.212 0.000 1.918 22 c HN 0.971 nan 8.230 nan 0.000 0.438 23 A N 4.898 127.622 122.820 -0.159 0.000 2.366 23 A HA 0.749 5.069 4.320 0.000 0.000 0.272 23 A C 0.525 178.001 177.584 -0.180 0.000 1.135 23 A CA 0.370 52.284 52.037 -0.206 0.000 0.804 23 A CB 0.469 19.381 19.000 -0.147 0.000 1.064 23 A HN 1.357 nan 8.150 nan 0.000 0.499 24 T N -0.579 113.810 114.554 -0.275 0.000 2.930 24 T HA 0.864 5.214 4.350 0.000 0.000 0.290 24 T C -0.314 174.208 174.700 -0.296 0.000 1.052 24 T CA 0.061 62.038 62.100 -0.205 0.000 1.017 24 T CB 1.553 70.311 68.868 -0.183 0.000 1.137 24 T HN 2.013 nan 8.240 nan 0.000 0.511 25 S N -1.035 114.529 115.700 -0.226 0.000 2.597 25 S HA 0.658 5.128 4.470 0.000 0.000 0.274 25 S C 0.553 175.094 174.600 -0.099 0.000 1.132 25 S CA -0.061 57.998 58.200 -0.236 0.000 0.835 25 S CB 0.828 63.944 63.200 -0.140 0.000 1.092 25 S HN 2.521 nan 8.310 nan 0.000 0.457 26 G N 0.129 108.874 108.800 -0.093 0.000 2.176 26 G HA2 0.024 3.984 3.960 0.000 0.000 0.232 26 G HA3 0.024 3.984 3.960 0.000 0.000 0.232 26 G C -0.199 174.784 174.900 0.138 0.000 0.986 26 G CA 0.552 45.670 45.100 0.031 0.000 0.643 26 G HN 2.108 nan 8.290 nan 0.000 0.522 27 F N -2.075 117.820 119.950 -0.092 0.000 2.713 27 F HA 0.710 5.237 4.527 0.000 0.000 0.311 27 F C -0.188 175.634 175.800 0.036 0.000 1.141 27 F CA -0.929 57.032 58.000 -0.065 0.000 0.939 27 F CB 0.550 39.414 39.000 -0.227 0.000 1.325 27 F HN -0.024 nan 8.300 nan 0.000 0.453 28 T N 3.701 118.396 114.554 0.236 0.000 2.978 28 T HA 0.071 4.421 4.350 0.000 0.000 0.278 28 T C 0.861 175.748 174.700 0.312 0.000 0.945 28 T CA 0.121 62.334 62.100 0.189 0.000 1.070 28 T CB -0.686 68.314 68.868 0.220 0.000 0.948 28 T HN 0.574 nan 8.240 nan 0.000 0.617 29 F N 3.964 123.823 119.950 -0.153 0.000 2.048 29 F HA -0.298 4.230 4.527 0.000 0.000 0.296 29 F C 2.708 178.636 175.800 0.215 0.000 1.109 29 F CA 2.572 60.540 58.000 -0.053 0.000 1.214 29 F CB -1.005 37.859 39.000 -0.227 0.000 0.963 29 F HN 0.583 nan 8.300 nan 0.000 0.491 30 T N -2.603 112.065 114.554 0.190 0.000 2.969 30 T HA -0.200 4.150 4.350 0.000 0.000 0.271 30 T C 1.371 176.109 174.700 0.063 0.000 1.127 30 T CA 1.540 63.721 62.100 0.135 0.000 1.102 30 T CB -0.597 68.390 68.868 0.199 0.000 0.855 30 T HN 0.299 nan 8.240 nan 0.000 0.536 31 D N -0.219 120.238 120.400 0.096 0.000 2.349 31 D HA 0.158 4.798 4.640 0.000 0.000 0.215 31 D C -0.416 175.745 176.300 -0.233 0.000 1.016 31 D CA 0.348 54.290 54.000 -0.097 0.000 0.870 31 D CB 0.060 40.745 40.800 -0.190 0.000 0.917 31 D HN 0.503 nan 8.370 nan 0.000 0.524 32 Y N -0.457 119.835 120.300 -0.015 0.000 2.429 32 Y HA 0.291 4.841 4.550 0.000 0.000 0.342 32 Y C 0.126 176.050 175.900 0.041 0.000 1.004 32 Y CA -1.186 56.920 58.100 0.011 0.000 1.075 32 Y CB 0.823 39.285 38.460 0.004 0.000 1.214 32 Y HN -0.215 nan 8.280 nan 0.000 0.455 33 Y N 2.311 122.613 120.300 0.002 0.000 2.299 33 Y HA 0.386 4.937 4.550 0.000 0.000 0.335 33 Y C 0.081 175.949 175.900 -0.053 0.000 1.287 33 Y CA -0.941 57.144 58.100 -0.025 0.000 1.424 33 Y CB 0.609 39.072 38.460 0.005 0.000 1.326 33 Y HN 0.318 nan 8.280 nan 0.000 0.567 34 M N 1.284 120.921 119.600 0.061 0.000 2.326 34 M HA 0.312 4.792 4.480 0.000 0.000 0.292 34 M C -0.795 175.435 176.300 -0.116 0.000 1.081 34 M CA -0.627 54.613 55.300 -0.100 0.000 0.919 34 M CB 2.042 34.550 32.600 -0.154 0.000 1.634 34 M HN 0.479 nan 8.290 nan 0.000 0.451 35 S N 1.109 116.668 115.700 -0.235 0.000 2.664 35 S HA 0.730 5.200 4.470 0.000 0.000 0.304 35 S C -1.582 172.843 174.600 -0.291 0.000 1.099 35 S CA -0.521 57.603 58.200 -0.127 0.000 1.003 35 S CB 1.515 64.803 63.200 0.146 0.000 1.092 35 S HN 0.622 nan 8.310 nan 0.000 0.525 36 W N 0.982 122.190 121.300 -0.153 0.000 2.632 36 W HA 0.678 5.338 4.660 0.000 0.000 0.328 36 W C -1.056 175.440 176.519 -0.039 0.000 1.044 36 W CA -0.477 56.836 57.345 -0.053 0.000 1.225 36 W CB 1.453 30.918 29.460 0.008 0.000 1.396 36 W HN 0.301 nan 8.180 nan 0.000 0.499 37 V N 3.874 124.030 119.914 0.404 0.000 2.876 37 V HA 0.630 4.751 4.120 0.000 0.000 0.312 37 V C -0.359 175.979 176.094 0.406 0.000 1.085 37 V CA -1.237 61.292 62.300 0.382 0.000 0.945 37 V CB 2.080 34.150 31.823 0.412 0.000 1.017 37 V HN 0.617 nan 8.190 nan 0.000 0.428 38 R N 2.650 123.289 120.500 0.232 0.000 2.867 38 R HA 0.848 5.188 4.340 0.000 0.000 0.268 38 R C -1.251 175.107 176.300 0.097 0.000 1.014 38 R CA -0.911 55.164 56.100 -0.042 0.000 0.946 38 R CB 2.362 32.290 30.300 -0.621 0.000 1.208 38 R HN 0.639 nan 8.270 nan 0.000 0.477 39 Q N 1.953 121.776 119.800 0.038 0.000 2.334 39 Q HA 0.344 4.685 4.340 0.000 0.000 0.249 39 Q C -2.666 173.365 176.000 0.051 0.000 0.909 39 Q CA -1.998 53.873 55.803 0.113 0.000 0.823 39 Q CB 2.779 31.667 28.738 0.249 0.000 1.353 39 Q HN 0.527 nan 8.270 nan 0.000 0.433 40 P HA 0.227 nan 4.420 nan 0.000 0.274 40 P C -2.595 174.744 177.300 0.065 0.000 1.231 40 P CA -1.378 61.752 63.100 0.049 0.000 0.790 40 P CB -0.006 31.729 31.700 0.057 0.000 0.951 41 P HA -0.041 nan 4.420 nan 0.000 0.260 41 P C 1.055 178.395 177.300 0.068 0.000 1.172 41 P CA 1.492 64.633 63.100 0.068 0.000 0.760 41 P CB -0.487 31.257 31.700 0.074 0.000 0.773 42 G N 1.550 110.388 108.800 0.064 0.000 2.258 42 G HA2 -0.307 3.653 3.960 0.000 0.000 0.274 42 G HA3 -0.307 3.653 3.960 0.000 0.000 0.274 42 G C 0.159 175.092 174.900 0.056 0.000 1.021 42 G CA 0.515 45.649 45.100 0.058 0.000 0.798 42 G HN 0.562 nan 8.290 nan 0.000 0.507 43 K N -0.939 119.498 120.400 0.061 0.000 2.349 43 K HA 0.838 5.158 4.320 0.000 0.000 0.243 43 K C 0.561 177.201 176.600 0.065 0.000 1.058 43 K CA -0.270 56.053 56.287 0.060 0.000 0.871 43 K CB 1.456 33.994 32.500 0.063 0.000 1.337 43 K HN 0.477 nan 8.250 nan 0.000 0.469 44 A N 0.833 123.692 122.820 0.066 0.000 2.271 44 A HA 0.462 4.783 4.320 0.000 0.000 0.288 44 A C -0.466 177.179 177.584 0.102 0.000 1.094 44 A CA -0.535 51.545 52.037 0.072 0.000 0.828 44 A CB 0.034 19.071 19.000 0.062 0.000 1.091 44 A HN 0.590 nan 8.150 nan 0.000 0.493 45 L N 0.689 121.985 121.223 0.121 0.000 2.456 45 L HA 0.295 4.635 4.340 0.000 0.000 0.272 45 L C 0.643 177.628 176.870 0.193 0.000 1.189 45 L CA 0.301 55.252 54.840 0.185 0.000 0.846 45 L CB 0.420 42.612 42.059 0.222 0.000 1.111 45 L HN 0.855 nan 8.230 nan 0.000 0.475 46 E N 2.450 122.786 120.200 0.228 0.000 2.260 46 E HA 0.137 4.487 4.350 0.000 0.000 0.266 46 E C -1.659 175.136 176.600 0.326 0.000 0.887 46 E CA -0.789 55.753 56.400 0.236 0.000 0.777 46 E CB 1.204 31.003 29.700 0.164 0.000 1.205 46 E HN 0.488 nan 8.360 nan 0.000 0.414 47 W N 6.775 128.177 121.300 0.169 0.000 2.304 47 W HA 0.236 4.896 4.660 0.000 0.000 0.313 47 W C -0.236 176.416 176.519 0.222 0.000 1.323 47 W CA -0.212 57.258 57.345 0.210 0.000 1.223 47 W CB 0.656 30.214 29.460 0.164 0.000 1.237 47 W HN 0.692 nan 8.180 nan 0.000 0.535 48 L N 5.412 126.488 121.223 -0.245 0.000 2.253 48 L HA 0.473 4.813 4.340 0.000 0.000 0.205 48 L C 1.341 177.825 176.870 -0.644 0.000 1.078 48 L CA 0.707 55.428 54.840 -0.199 0.000 0.805 48 L CB -0.747 41.383 42.059 0.119 0.000 0.963 48 L HN 0.664 nan 8.230 nan 0.000 0.459 49 G N -0.122 107.790 108.800 -1.479 0.000 2.324 49 G HA2 0.360 4.321 3.960 0.000 0.000 0.293 49 G HA3 0.360 4.321 3.960 0.000 0.000 0.293 49 G C -2.082 172.397 174.900 -0.702 0.000 1.297 49 G CA -0.280 43.944 45.100 -1.459 0.000 0.853 49 G HN 0.016 nan 8.290 nan 0.000 0.535 50 L N -1.673 119.445 121.223 -0.175 0.000 2.502 50 L HA 0.985 5.325 4.340 0.000 0.000 0.253 50 L C -1.359 175.494 176.870 -0.029 0.000 1.070 50 L CA -1.072 53.807 54.840 0.065 0.000 0.871 50 L CB 1.863 44.153 42.059 0.384 0.000 1.487 50 L HN 0.989 nan 8.230 nan 0.000 0.408 51 I N -0.528 120.034 120.570 -0.014 0.000 3.343 51 I HA 0.615 4.785 4.170 0.000 0.000 0.315 51 I C 1.424 177.425 176.117 -0.193 0.000 1.153 51 I CA 0.224 61.478 61.300 -0.077 0.000 0.952 51 I CB 2.212 40.208 38.000 -0.006 0.000 1.287 51 I HN 1.032 nan 8.210 nan 0.000 0.472 52 A N 2.583 125.233 122.820 -0.284 0.000 2.681 52 A HA -0.344 3.976 4.320 0.000 0.000 0.245 52 A C 1.179 178.657 177.584 -0.177 0.000 1.778 52 A CA 2.704 54.634 52.037 -0.178 0.000 1.097 52 A CB -1.932 17.003 19.000 -0.109 0.000 1.398 52 A HN 0.839 nan 8.150 nan 0.000 0.677 53 N N -0.038 118.534 118.700 -0.214 0.000 2.322 53 N HA 0.314 5.054 4.740 0.000 0.000 0.216 53 N C 1.094 176.467 175.510 -0.228 0.000 1.144 53 N CA 1.059 53.999 53.050 -0.184 0.000 0.830 53 N CB 0.114 38.502 38.487 -0.166 0.000 1.034 53 N HN 1.414 nan 8.380 nan 0.000 0.484 54 G N 1.375 109.992 108.800 -0.306 0.000 2.203 54 G HA2 -0.350 3.610 3.960 0.000 0.000 0.263 54 G HA3 -0.350 3.610 3.960 0.000 0.000 0.263 54 G C -0.047 174.762 174.900 -0.150 0.000 1.012 54 G CA 0.242 45.193 45.100 -0.249 0.000 0.749 54 G HN 0.438 nan 8.290 nan 0.000 0.512 55 Y N -1.385 118.840 120.300 -0.125 0.000 3.396 55 Y HA -0.280 4.270 4.550 0.000 0.000 0.214 55 Y C 1.797 177.631 175.900 -0.111 0.000 1.203 55 Y CA 1.514 59.536 58.100 -0.130 0.000 1.401 55 Y CB -2.792 35.631 38.460 -0.063 0.000 1.409 55 Y HN 1.081 nan 8.280 nan 0.000 0.594 56 T N -2.010 112.522 114.554 -0.036 0.000 2.766 56 T HA 0.638 4.988 4.350 0.000 0.000 0.295 56 T C 0.223 174.884 174.700 -0.064 0.000 1.024 56 T CA -0.794 61.289 62.100 -0.027 0.000 1.018 56 T CB 1.973 70.816 68.868 -0.043 0.000 1.002 56 T HN 0.163 nan 8.240 nan 0.000 0.532 57 K N 0.277 120.642 120.400 -0.058 0.000 2.340 57 K HA 0.769 5.089 4.320 0.000 0.000 0.244 57 K C -0.923 175.555 176.600 -0.203 0.000 0.973 57 K CA -0.797 55.376 56.287 -0.191 0.000 0.828 57 K CB 1.728 34.048 32.500 -0.299 0.000 1.226 57 K HN 0.633 nan 8.250 nan 0.000 0.437 58 E N 0.570 120.584 120.200 -0.310 0.000 2.292 58 E HA 0.473 4.823 4.350 0.000 0.000 0.272 58 E C -1.675 174.772 176.600 -0.255 0.000 0.881 58 E CA -0.582 55.777 56.400 -0.069 0.000 0.754 58 E CB 0.916 30.743 29.700 0.212 0.000 1.201 58 E HN 0.433 nan 8.360 nan 0.000 0.425 59 Y N 0.137 120.550 120.300 0.188 0.000 2.602 59 Y HA 0.534 5.084 4.550 0.000 0.000 0.342 59 Y C 0.168 176.183 175.900 0.193 0.000 1.029 59 Y CA -1.010 57.143 58.100 0.088 0.000 1.080 59 Y CB 2.211 40.702 38.460 0.052 0.000 1.284 59 Y HN 0.374 nan 8.280 nan 0.000 0.485 60 S N 0.561 116.444 115.700 0.306 0.000 2.537 60 S HA 0.502 4.972 4.470 0.000 0.000 0.275 60 S C 1.062 175.759 174.600 0.163 0.000 1.272 60 S CA 0.053 58.433 58.200 0.300 0.000 1.050 60 S CB 0.899 64.257 63.200 0.264 0.000 0.961 60 S HN 0.893 nan 8.310 nan 0.000 0.496 61 A N 4.308 127.213 122.820 0.142 0.000 1.915 61 A HA -0.162 4.159 4.320 0.000 0.000 0.220 61 A C 2.443 180.029 177.584 0.004 0.000 1.198 61 A CA 2.715 54.794 52.037 0.069 0.000 0.647 61 A CB -1.718 17.322 19.000 0.067 0.000 0.825 61 A HN 1.423 nan 8.150 nan 0.000 0.456 62 S N -0.347 115.353 115.700 0.000 0.000 2.402 62 S HA -0.145 4.325 4.470 0.000 0.000 0.233 62 S C 1.447 175.937 174.600 -0.183 0.000 1.030 62 S CA 1.781 59.945 58.200 -0.060 0.000 1.003 62 S CB -1.073 62.109 63.200 -0.030 0.000 0.813 62 S HN 1.330 nan 8.310 nan 0.000 0.477 63 V N -2.517 117.249 119.914 -0.247 0.000 3.427 63 V HA 0.446 4.567 4.120 0.000 0.000 0.305 63 V C 0.421 176.295 176.094 -0.368 0.000 1.412 63 V CA -0.678 61.302 62.300 -0.534 0.000 1.086 63 V CB -0.761 30.553 31.823 -0.848 0.000 0.964 63 V HN 0.265 nan 8.190 nan 0.000 0.439 64 K N 1.317 121.596 120.400 -0.201 0.000 2.447 64 K HA 0.433 4.753 4.320 0.000 0.000 0.281 64 K C 1.367 177.850 176.600 -0.196 0.000 1.031 64 K CA 1.195 57.362 56.287 -0.200 0.000 1.019 64 K CB 0.355 32.814 32.500 -0.068 0.000 0.918 64 K HN 0.666 nan 8.250 nan 0.000 0.476 65 G N 3.902 112.557 108.800 -0.241 0.000 2.317 65 G HA2 -0.290 3.670 3.960 0.000 0.000 0.227 65 G HA3 -0.290 3.670 3.960 0.000 0.000 0.227 65 G C 1.021 175.853 174.900 -0.113 0.000 1.042 65 G CA 0.192 45.201 45.100 -0.151 0.000 0.623 65 G HN 0.673 nan 8.290 nan 0.000 0.509 66 R N -0.834 119.596 120.500 -0.116 0.000 2.128 66 R HA 0.331 4.671 4.340 0.000 0.000 0.211 66 R C 0.202 176.679 176.300 0.296 0.000 1.067 66 R CA 0.570 56.690 56.100 0.033 0.000 1.010 66 R CB 0.128 30.414 30.300 -0.024 0.000 0.922 66 R HN 0.287 nan 8.270 nan 0.000 0.457 67 F N 0.740 120.580 119.950 -0.184 0.000 2.443 67 F HA 0.353 4.881 4.527 0.000 0.000 0.335 67 F C 0.106 175.781 175.800 -0.208 0.000 1.104 67 F CA -1.151 56.749 58.000 -0.166 0.000 1.013 67 F CB 1.900 40.838 39.000 -0.104 0.000 1.136 67 F HN -0.301 nan 8.300 nan 0.000 0.470 68 T N 4.845 119.451 114.554 0.085 0.000 2.847 68 T HA 0.563 4.913 4.350 0.000 0.000 0.291 68 T C -0.057 174.776 174.700 0.222 0.000 0.998 68 T CA -0.387 61.800 62.100 0.145 0.000 0.967 68 T CB 0.971 69.874 68.868 0.060 0.000 0.954 68 T HN 0.248 nan 8.240 nan 0.000 0.441 69 I N 3.577 124.391 120.570 0.406 0.000 2.365 69 I HA 0.510 4.681 4.170 0.000 0.000 0.291 69 I C 0.646 176.912 176.117 0.248 0.000 1.004 69 I CA -0.172 61.313 61.300 0.308 0.000 1.311 69 I CB 1.144 39.321 38.000 0.294 0.000 1.401 69 I HN 0.713 nan 8.210 nan 0.000 0.491 70 S N 6.102 121.966 115.700 0.273 0.000 2.638 70 S HA 0.879 5.349 4.470 0.000 0.000 0.274 70 S C -0.801 173.967 174.600 0.280 0.000 1.157 70 S CA -1.098 57.233 58.200 0.219 0.000 0.826 70 S CB 2.529 65.828 63.200 0.164 0.000 1.139 70 S HN 0.765 nan 8.310 nan 0.000 0.474 71 R N -0.372 120.241 120.500 0.188 0.000 2.739 71 R HA 0.753 5.093 4.340 0.000 0.000 0.271 71 R C -2.259 174.121 176.300 0.133 0.000 1.010 71 R CA -0.739 55.478 56.100 0.196 0.000 0.897 71 R CB 1.235 31.626 30.300 0.152 0.000 1.236 71 R HN 0.556 nan 8.270 nan 0.000 0.466 72 D N 0.784 121.265 120.400 0.135 0.000 2.462 72 D HA 0.237 4.877 4.640 0.000 0.000 0.245 72 D C -0.555 175.753 176.300 0.013 0.000 1.122 72 D CA -0.694 53.344 54.000 0.064 0.000 0.864 72 D CB 1.111 41.977 40.800 0.109 0.000 1.098 72 D HN 0.586 nan 8.370 nan 0.000 0.541 73 N N 1.976 120.694 118.700 0.031 0.000 2.449 73 N HA -0.019 4.722 4.740 0.000 0.000 0.191 73 N C 0.810 176.335 175.510 0.025 0.000 1.161 73 N CA 0.096 53.213 53.050 0.111 0.000 0.863 73 N CB 0.547 39.096 38.487 0.104 0.000 0.980 73 N HN 0.296 nan 8.380 nan 0.000 0.458 74 S N 1.104 116.785 115.700 -0.032 0.000 2.315 74 S HA -0.018 4.452 4.470 0.000 0.000 0.211 74 S C 1.648 176.185 174.600 -0.104 0.000 1.029 74 S CA 0.535 58.708 58.200 -0.044 0.000 0.956 74 S CB -0.200 62.980 63.200 -0.034 0.000 0.918 74 S HN 0.291 nan 8.310 nan 0.000 0.470 75 Q N 1.100 120.815 119.800 -0.143 0.000 2.444 75 Q HA 0.260 4.600 4.340 0.000 0.000 0.206 75 Q C -0.466 175.306 176.000 -0.381 0.000 0.948 75 Q CA 0.082 55.762 55.803 -0.205 0.000 0.946 75 Q CB 0.082 28.724 28.738 -0.159 0.000 1.027 75 Q HN 0.381 nan 8.270 nan 0.000 0.513 76 S N 0.663 116.042 115.700 -0.534 0.000 3.797 76 S HA -0.117 4.353 4.470 0.000 0.000 0.374 76 S C -0.317 173.470 174.600 -1.355 0.000 0.970 76 S CA 0.249 57.692 58.200 -1.263 0.000 1.177 76 S CB -1.017 61.586 63.200 -0.996 0.000 0.891 76 S HN 0.325 nan 8.310 nan 0.000 0.491 77 I N 1.268 121.316 120.570 -0.871 0.000 2.441 77 I HA 0.537 4.708 4.170 0.000 0.000 0.295 77 I C 0.104 175.946 176.117 -0.459 0.000 0.994 77 I CA -0.759 60.154 61.300 -0.645 0.000 1.144 77 I CB 1.587 39.239 38.000 -0.580 0.000 1.314 77 I HN 0.330 nan 8.210 nan 0.000 0.445 78 L N 7.460 128.482 121.223 -0.336 0.000 2.295 78 L HA 0.515 4.855 4.340 0.000 0.000 0.285 78 L C -1.382 175.439 176.870 -0.081 0.000 1.035 78 L CA -0.056 54.749 54.840 -0.057 0.000 0.806 78 L CB 1.034 43.059 42.059 -0.057 0.000 1.214 78 L HN 0.282 nan 8.230 nan 0.000 0.426 79 Y N 4.718 125.229 120.300 0.352 0.000 2.524 79 Y HA 0.683 5.233 4.550 0.000 0.000 0.344 79 Y C -0.789 175.290 175.900 0.299 0.000 1.012 79 Y CA -0.840 57.448 58.100 0.313 0.000 1.068 79 Y CB 2.017 40.545 38.460 0.114 0.000 1.249 79 Y HN 0.498 nan 8.280 nan 0.000 0.468 80 L N 3.252 124.527 121.223 0.086 0.000 2.427 80 L HA 0.481 4.822 4.340 0.000 0.000 0.264 80 L C -0.978 175.649 176.870 -0.405 0.000 0.989 80 L CA -0.639 53.922 54.840 -0.464 0.000 0.865 80 L CB 1.189 42.332 42.059 -1.526 0.000 1.209 80 L HN 0.675 nan 8.230 nan 0.000 0.430 81 Q N 4.203 123.848 119.800 -0.259 0.000 2.259 81 Q HA 0.865 5.205 4.340 0.000 0.000 0.246 81 Q C -1.729 174.050 176.000 -0.369 0.000 0.920 81 Q CA 0.006 55.656 55.803 -0.255 0.000 0.895 81 Q CB 1.249 29.904 28.738 -0.138 0.000 1.220 81 Q HN 0.723 nan 8.270 nan 0.000 0.439 82 L N 2.960 124.248 121.223 0.109 0.000 2.765 82 L HA 0.498 4.838 4.340 0.000 0.000 0.254 82 L C -1.153 175.770 176.870 0.089 0.000 0.939 82 L CA -0.817 54.094 54.840 0.119 0.000 0.949 82 L CB 1.999 44.109 42.059 0.085 0.000 1.521 82 L HN 0.836 nan 8.230 nan 0.000 0.434 83 R N 1.175 121.735 120.500 0.100 0.000 2.867 83 R HA 0.835 5.175 4.340 0.000 0.000 0.268 83 R C 0.545 176.899 176.300 0.089 0.000 1.014 83 R CA -0.305 55.840 56.100 0.075 0.000 0.946 83 R CB 1.658 31.993 30.300 0.059 0.000 1.208 83 R HN 0.532 nan 8.270 nan 0.000 0.477 84 A N 1.035 123.901 122.820 0.075 0.000 1.971 84 A HA -0.312 4.008 4.320 0.000 0.000 0.222 84 A C 1.899 179.541 177.584 0.097 0.000 1.182 84 A CA 2.168 54.257 52.037 0.086 0.000 0.649 84 A CB -0.982 18.061 19.000 0.071 0.000 0.818 84 A HN 0.951 nan 8.150 nan 0.000 0.458 85 E N -0.604 119.649 120.200 0.088 0.000 2.268 85 E HA -0.192 4.158 4.350 0.000 0.000 0.195 85 E C 0.531 177.204 176.600 0.121 0.000 0.995 85 E CA 1.163 57.616 56.400 0.088 0.000 0.836 85 E CB -0.365 29.375 29.700 0.067 0.000 0.763 85 E HN 0.566 nan 8.360 nan 0.000 0.491 86 D N 1.089 121.585 120.400 0.161 0.000 2.355 86 D HA 0.017 4.657 4.640 0.000 0.000 0.218 86 D C -0.051 176.411 176.300 0.270 0.000 1.004 86 D CA 0.294 54.450 54.000 0.259 0.000 0.880 86 D CB 0.217 41.215 40.800 0.329 0.000 0.911 86 D HN 0.024 nan 8.370 nan 0.000 0.528 87 S N 0.702 116.513 115.700 0.184 0.000 2.481 87 S HA 0.441 4.912 4.470 0.000 0.000 0.282 87 S C 0.329 175.011 174.600 0.137 0.000 1.243 87 S CA -0.297 58.003 58.200 0.167 0.000 1.078 87 S CB 1.029 64.309 63.200 0.133 0.000 0.916 87 S HN 0.356 nan 8.310 nan 0.000 0.495 88 A N 3.391 126.298 122.820 0.146 0.000 2.410 88 A HA 0.662 4.982 4.320 0.000 0.000 0.300 88 A C -0.693 176.902 177.584 0.017 0.000 1.077 88 A CA -0.939 51.111 52.037 0.022 0.000 0.610 88 A CB 0.513 19.437 19.000 -0.126 0.000 1.371 88 A HN 0.478 nan 8.150 nan 0.000 0.510 89 T N 1.186 115.695 114.554 -0.076 0.000 2.799 89 T HA 0.587 4.937 4.350 0.000 0.000 0.286 89 T C -1.354 173.198 174.700 -0.247 0.000 0.973 89 T CA 0.513 62.542 62.100 -0.119 0.000 1.035 89 T CB 0.019 68.773 68.868 -0.191 0.000 0.932 89 T HN 0.327 nan 8.240 nan 0.000 0.469 90 Y N 2.295 122.514 120.300 -0.135 0.000 2.331 90 Y HA 0.489 5.039 4.550 0.000 0.000 0.338 90 Y C -0.394 175.544 175.900 0.064 0.000 0.992 90 Y CA -0.979 57.151 58.100 0.049 0.000 1.121 90 Y CB 0.891 39.383 38.460 0.054 0.000 1.184 90 Y HN 0.580 nan 8.280 nan 0.000 0.469 91 Y N 1.637 122.230 120.300 0.489 0.000 2.429 91 Y HA 0.560 5.110 4.550 0.000 0.000 0.342 91 Y C -0.006 176.003 175.900 0.181 0.000 1.004 91 Y CA -1.380 56.942 58.100 0.371 0.000 1.075 91 Y CB 1.330 40.068 38.460 0.464 0.000 1.214 91 Y HN 0.649 nan 8.280 nan 0.000 0.455 92 c N 1.141 119.734 118.600 -0.012 0.000 2.355 92 c HA 0.945 5.515 4.570 0.000 0.000 0.332 92 c C -0.396 173.434 174.090 -0.433 0.000 1.255 92 c CA -1.110 54.866 56.329 -0.588 0.000 1.792 92 c CB 0.068 42.010 42.510 -0.947 0.000 2.300 92 c HN 0.580 nan 8.230 nan 0.000 0.515 93 V N 2.832 122.364 119.914 -0.637 0.000 2.656 93 V HA 0.527 4.647 4.120 0.000 0.000 0.307 93 V C 0.152 175.861 176.094 -0.641 0.000 1.051 93 V CA -0.587 61.215 62.300 -0.830 0.000 0.893 93 V CB 1.653 32.522 31.823 -1.589 0.000 0.999 93 V HN 0.945 nan 8.190 nan 0.000 0.426 94 R N 2.726 122.933 120.500 -0.488 0.000 2.316 94 R HA 0.169 4.509 4.340 0.000 0.000 0.314 94 R C -0.068 176.026 176.300 -0.344 0.000 1.069 94 R CA 0.008 55.881 56.100 -0.378 0.000 0.959 94 R CB 0.403 30.402 30.300 -0.503 0.000 0.987 94 R HN 0.915 nan 8.270 nan 0.000 0.446 95 D N 2.567 122.858 120.400 -0.180 0.000 2.406 95 D HA 0.042 4.682 4.640 0.000 0.000 0.288 95 D C -0.416 175.920 176.300 0.061 0.000 1.186 95 D CA -0.319 53.646 54.000 -0.059 0.000 1.098 95 D CB 0.628 41.474 40.800 0.076 0.000 1.160 95 D HN 0.482 nan 8.370 nan 0.000 0.561 96 K N -0.587 119.770 120.400 -0.070 0.000 2.355 96 K HA 0.406 4.726 4.320 0.000 0.000 0.270 96 K C 0.136 176.564 176.600 -0.288 0.000 1.003 96 K CA -0.485 55.659 56.287 -0.240 0.000 0.957 96 K CB 0.987 33.157 32.500 -0.550 0.000 0.939 96 K HN 0.289 nan 8.250 nan 0.000 0.482 97 G N 0.464 109.019 108.800 -0.409 0.000 2.753 97 G HA2 0.188 4.149 3.960 0.000 0.000 0.285 97 G HA3 0.188 4.149 3.960 0.000 0.000 0.285 97 G C -0.333 174.173 174.900 -0.656 0.000 1.344 97 G CA -1.000 43.534 45.100 -0.943 0.000 1.050 97 G HN 0.588 nan 8.290 nan 0.000 0.532 98 S N -0.735 114.463 115.700 -0.837 0.000 2.671 98 S HA 0.168 4.639 4.470 0.000 0.000 0.220 98 S C 0.583 174.892 174.600 -0.485 0.000 0.951 98 S CA 0.143 57.977 58.200 -0.609 0.000 0.932 98 S CB -0.321 62.517 63.200 -0.604 0.000 0.777 98 S HN 0.536 nan 8.310 nan 0.000 0.508 99 Y N -1.774 118.430 120.300 -0.159 0.000 2.673 99 Y HA 0.407 4.958 4.550 0.000 0.000 0.278 99 Y C 0.498 176.352 175.900 -0.077 0.000 1.127 99 Y CA -0.590 57.457 58.100 -0.089 0.000 1.261 99 Y CB 0.670 39.095 38.460 -0.058 0.000 1.412 99 Y HN 0.206 nan 8.280 nan 0.000 0.496 100 F N -1.484 118.465 119.950 -0.001 0.000 0.698 100 F HA -0.050 4.477 4.527 0.000 0.000 0.199 100 F C 0.737 176.606 175.800 0.114 0.000 0.567 100 F CA 0.114 58.103 58.000 -0.018 0.000 2.820 100 F CB -0.989 38.026 39.000 0.025 0.000 3.734 100 F HN -0.019 nan 8.300 nan 0.000 0.195 101 A N -0.924 121.973 122.820 0.128 0.000 2.195 101 A HA 0.364 4.684 4.320 0.000 0.000 0.210 101 A C -0.080 177.365 177.584 -0.232 0.000 1.165 101 A CA 0.798 52.818 52.037 -0.028 0.000 0.806 101 A CB -0.067 18.808 19.000 -0.209 0.000 0.847 101 A HN 0.276 nan 8.150 nan 0.000 0.482 102 Y N -1.430 118.923 120.300 0.089 0.000 2.328 102 Y HA 0.505 5.055 4.550 0.000 0.000 0.336 102 Y C -0.811 175.138 175.900 0.083 0.000 0.960 102 Y CA -0.925 57.215 58.100 0.067 0.000 1.134 102 Y CB 1.041 39.411 38.460 -0.149 0.000 1.166 102 Y HN 0.294 nan 8.280 nan 0.000 0.464 103 W N 1.047 122.360 121.300 0.022 0.000 2.882 103 W HA 0.718 5.378 4.660 0.000 0.000 0.345 103 W C 0.333 176.902 176.519 0.084 0.000 1.125 103 W CA -1.381 55.972 57.345 0.013 0.000 1.167 103 W CB 1.318 30.757 29.460 -0.034 0.000 1.431 103 W HN 0.653 nan 8.180 nan 0.000 0.543 104 G N 0.796 109.817 108.800 0.368 0.000 2.563 104 G HA2 0.306 4.266 3.960 0.000 0.000 0.283 104 G HA3 0.306 4.266 3.960 0.000 0.000 0.283 104 G C 0.540 175.671 174.900 0.386 0.000 1.309 104 G CA -0.324 44.945 45.100 0.282 0.000 1.022 104 G HN 0.455 nan 8.290 nan 0.000 0.501 105 Q N -0.530 119.425 119.800 0.258 0.000 2.389 105 Q HA 0.250 4.591 4.340 0.000 0.000 0.204 105 Q C 0.918 177.033 176.000 0.192 0.000 0.944 105 Q CA 0.984 56.933 55.803 0.243 0.000 0.908 105 Q CB -0.438 28.380 28.738 0.132 0.000 1.002 105 Q HN 1.866 nan 8.270 nan 0.000 0.493 106 G N 0.227 109.081 108.800 0.090 0.000 2.712 106 G HA2 -0.140 3.820 3.960 0.000 0.000 0.686 106 G HA3 -0.140 3.820 3.960 0.000 0.000 0.686 106 G C -1.105 173.751 174.900 -0.072 0.000 1.321 106 G CA -0.150 44.837 45.100 -0.189 0.000 0.813 106 G HN 0.396 nan 8.290 nan 0.000 0.599 107 T N -0.047 114.483 114.554 -0.041 0.000 2.881 107 T HA 0.652 5.002 4.350 0.000 0.000 0.290 107 T C 0.230 174.944 174.700 0.023 0.000 1.000 107 T CA 0.661 62.762 62.100 0.002 0.000 0.978 107 T CB 1.579 70.464 68.868 0.028 0.000 0.997 107 T HN 1.289 nan 8.240 nan 0.000 0.443 108 T N 3.846 118.403 114.554 0.005 0.000 2.832 108 T HA 0.567 4.917 4.350 0.000 0.000 0.296 108 T C -0.486 174.244 174.700 0.050 0.000 0.968 108 T CA -0.319 61.801 62.100 0.033 0.000 1.107 108 T CB 0.201 69.068 68.868 -0.002 0.000 0.916 108 T HN 0.443 nan 8.240 nan 0.000 0.517 109 V N 5.446 125.434 119.914 0.124 0.000 2.459 109 V HA 0.477 4.597 4.120 0.000 0.000 0.295 109 V C 0.208 176.354 176.094 0.087 0.000 1.029 109 V CA -0.663 61.686 62.300 0.082 0.000 0.874 109 V CB 2.056 33.928 31.823 0.082 0.000 0.985 109 V HN 1.010 nan 8.190 nan 0.000 0.438 110 T N 4.285 118.863 114.554 0.039 0.000 2.815 110 T HA 0.416 4.766 4.350 0.000 0.000 0.289 110 T C -0.374 174.371 174.700 0.076 0.000 1.000 110 T CA -0.340 61.792 62.100 0.053 0.000 0.958 110 T CB 1.399 70.254 68.868 -0.023 0.000 0.944 110 T HN 0.300 nan 8.240 nan 0.000 0.442 111 V N 3.728 123.704 119.914 0.103 0.000 2.353 111 V HA 0.687 4.807 4.120 0.000 0.000 0.264 111 V C 0.237 176.403 176.094 0.121 0.000 1.049 111 V CA -0.057 62.300 62.300 0.095 0.000 0.896 111 V CB 0.799 32.677 31.823 0.091 0.000 1.025 111 V HN 0.935 nan 8.190 nan 0.000 0.475 112 S N 3.001 118.779 115.700 0.130 0.000 2.567 112 S HA 0.404 4.874 4.470 0.000 0.000 0.270 112 S C 0.600 175.257 174.600 0.096 0.000 1.152 112 S CA 0.118 58.409 58.200 0.152 0.000 0.835 112 S CB 2.142 65.543 63.200 0.334 0.000 1.115 112 S HN 0.767 nan 8.310 nan 0.000 0.459 113 S N 1.360 117.082 115.700 0.036 0.000 2.540 113 S HA 0.499 4.969 4.470 0.000 0.000 0.218 113 S C 0.798 175.385 174.600 -0.023 0.000 0.977 113 S CA 0.209 58.404 58.200 -0.008 0.000 0.918 113 S CB -0.051 63.127 63.200 -0.036 0.000 0.806 113 S HN 1.122 nan 8.310 nan 0.000 0.496 114 A N 2.321 125.105 122.820 -0.060 0.000 2.445 114 A HA 0.394 4.714 4.320 0.000 0.000 0.242 114 A C 0.428 177.981 177.584 -0.051 0.000 1.075 114 A CA -0.339 51.570 52.037 -0.214 0.000 0.777 114 A CB 0.245 18.831 19.000 -0.690 0.000 1.013 114 A HN 0.364 nan 8.150 nan 0.000 0.493 115 K N 1.265 121.634 120.400 -0.051 0.000 2.237 115 K HA 0.213 4.534 4.320 0.000 0.000 0.270 115 K C -0.170 176.559 176.600 0.215 0.000 1.015 115 K CA -0.105 56.227 56.287 0.075 0.000 0.949 115 K CB 0.423 32.945 32.500 0.036 0.000 0.976 115 K HN 0.719 nan 8.250 nan 0.000 0.472 116 T N 2.342 117.049 114.554 0.256 0.000 2.932 116 T HA 0.095 4.445 4.350 0.000 0.000 0.312 116 T C -0.475 174.387 174.700 0.270 0.000 1.071 116 T CA 0.318 62.609 62.100 0.318 0.000 1.128 116 T CB 0.550 69.537 68.868 0.199 0.000 0.984 116 T HN 0.564 nan 8.240 nan 0.000 0.549 117 T N 4.950 119.710 114.554 0.343 0.000 3.172 117 T HA 0.389 4.740 4.350 0.000 0.000 0.320 117 T C -2.762 172.097 174.700 0.265 0.000 1.085 117 T CA -0.991 61.258 62.100 0.249 0.000 1.052 117 T CB 2.048 71.032 68.868 0.193 0.000 1.107 117 T HN 0.343 nan 8.240 nan 0.000 0.458 118 P HA 0.305 nan 4.420 nan 0.000 0.272 118 P C -2.741 174.588 177.300 0.048 0.000 1.223 118 P CA -1.399 61.788 63.100 0.145 0.000 0.784 118 P CB 0.102 31.869 31.700 0.113 0.000 0.923 119 P HA 0.187 nan 4.420 nan 0.000 0.281 119 P C -0.671 176.583 177.300 -0.076 0.000 1.264 119 P CA -0.399 62.688 63.100 -0.023 0.000 0.824 119 P CB 0.824 32.409 31.700 -0.192 0.000 1.092 120 S N 0.217 115.855 115.700 -0.104 0.000 2.449 120 S HA 0.379 4.849 4.470 0.000 0.000 0.310 120 S C -0.167 174.121 174.600 -0.521 0.000 1.096 120 S CA -0.593 57.422 58.200 -0.309 0.000 1.095 120 S CB 0.730 63.771 63.200 -0.265 0.000 1.007 120 S HN 0.184 nan 8.310 nan 0.000 0.474 121 V N 4.659 124.250 119.914 -0.538 0.000 2.370 121 V HA 0.432 4.553 4.120 0.000 0.000 0.279 121 V C -1.259 174.527 176.094 -0.513 0.000 1.029 121 V CA -0.619 61.431 62.300 -0.417 0.000 0.870 121 V CB 0.150 31.832 31.823 -0.235 0.000 0.984 121 V HN 0.763 nan 8.190 nan 0.000 0.451 122 Y N 6.103 126.418 120.300 0.025 0.000 2.364 122 Y HA 0.540 5.091 4.550 0.000 0.000 0.340 122 Y C -2.127 173.804 175.900 0.051 0.000 0.975 122 Y CA -3.158 54.963 58.100 0.035 0.000 1.089 122 Y CB 1.928 40.412 38.460 0.040 0.000 1.192 122 Y HN 0.432 nan 8.280 nan 0.000 0.454 123 P HA 0.184 nan 4.420 nan 0.000 0.274 123 P C -1.029 176.374 177.300 0.171 0.000 1.231 123 P CA -0.255 62.947 63.100 0.170 0.000 0.790 123 P CB 1.593 33.374 31.700 0.135 0.000 0.951 124 L N 2.170 123.497 121.223 0.174 0.000 2.401 124 L HA 0.546 4.887 4.340 0.000 0.000 0.263 124 L C 0.029 176.966 176.870 0.112 0.000 1.004 124 L CA -0.427 54.495 54.840 0.137 0.000 0.881 124 L CB 0.828 42.977 42.059 0.150 0.000 1.219 124 L HN 0.437 nan 8.230 nan 0.000 0.441 125 A N 4.869 127.738 122.820 0.083 0.000 2.337 125 A HA 0.962 5.282 4.320 0.000 0.000 0.329 125 A C -2.427 175.183 177.584 0.043 0.000 1.146 125 A CA -1.363 50.711 52.037 0.062 0.000 0.800 125 A CB 0.598 19.633 19.000 0.059 0.000 1.220 125 A HN 0.454 nan 8.150 nan 0.000 0.472 126 P HA 0.017 nan 4.420 nan 0.000 0.265 126 P C 0.937 178.249 177.300 0.020 0.000 1.187 126 P CA 0.604 63.718 63.100 0.023 0.000 0.766 126 P CB 0.669 32.380 31.700 0.017 0.000 0.820 127 G N 1.998 110.807 108.800 0.016 0.000 2.448 127 G HA2 -0.046 3.915 3.960 0.000 0.000 0.218 127 G HA3 -0.046 3.915 3.960 0.000 0.000 0.218 127 G C 0.571 175.477 174.900 0.010 0.000 1.135 127 G CA 0.296 45.403 45.100 0.012 0.000 0.784 127 G HN 0.556 nan 8.290 nan 0.000 0.543 134 S N -0.610 115.088 115.700 -0.004 0.000 2.524 134 S HA 0.335 4.805 4.470 0.000 0.000 0.216 134 S C -0.112 174.482 174.600 -0.010 0.000 0.987 134 S CA 0.615 58.812 58.200 -0.006 0.000 0.909 134 S CB -0.227 62.969 63.200 -0.006 0.000 0.781 134 S HN 0.588 nan 8.310 nan 0.000 0.521 135 M N 1.477 121.071 119.600 -0.011 0.000 2.321 135 M HA 0.471 4.951 4.480 0.000 0.000 0.315 135 M C -0.877 175.413 176.300 -0.016 0.000 1.052 135 M CA -0.582 54.708 55.300 -0.017 0.000 0.936 135 M CB 1.463 34.053 32.600 -0.017 0.000 1.639 135 M HN -0.124 nan 8.290 nan 0.000 0.433 136 V N 3.371 123.271 119.914 -0.024 0.000 2.513 136 V HA 0.674 4.794 4.120 0.000 0.000 0.299 136 V C -0.503 175.568 176.094 -0.039 0.000 1.035 136 V CA -0.069 62.217 62.300 -0.022 0.000 0.889 136 V CB 2.154 33.966 31.823 -0.018 0.000 0.988 136 V HN 0.935 nan 8.190 nan 0.000 0.440 137 T N 8.182 122.720 114.554 -0.027 0.000 2.794 137 T HA 0.654 5.004 4.350 0.000 0.000 0.280 137 T C -0.442 174.238 174.700 -0.034 0.000 0.987 137 T CA -0.207 61.870 62.100 -0.037 0.000 0.993 137 T CB 0.906 69.774 68.868 -0.000 0.000 0.939 137 T HN 0.552 nan 8.240 nan 0.000 0.449 138 L N 1.539 122.712 121.223 -0.084 0.000 2.283 138 L HA 0.977 5.317 4.340 0.000 0.000 0.259 138 L C 0.480 177.352 176.870 0.003 0.000 1.027 138 L CA -1.121 53.697 54.840 -0.036 0.000 0.828 138 L CB 2.272 44.295 42.059 -0.060 0.000 1.380 138 L HN 0.810 nan 8.230 nan 0.000 0.425 139 G N -0.743 108.174 108.800 0.194 0.000 2.649 139 G HA2 0.572 4.532 3.960 0.000 0.000 0.290 139 G HA3 0.572 4.532 3.960 0.000 0.000 0.290 139 G C -2.248 172.933 174.900 0.469 0.000 1.426 139 G CA -0.330 44.996 45.100 0.377 0.000 0.794 139 G HN 0.575 nan 8.290 nan 0.000 0.483 140 c N 0.208 119.066 118.600 0.429 0.000 2.482 140 c HA 0.695 5.266 4.570 0.000 0.000 0.317 140 c C -0.164 174.038 174.090 0.188 0.000 1.197 140 c CA -0.544 55.920 56.329 0.225 0.000 1.432 140 c CB 0.761 43.280 42.510 0.015 0.000 2.062 140 c HN 0.692 nan 8.230 nan 0.000 0.471 141 L N 4.272 125.598 121.223 0.173 0.000 2.272 141 L HA 0.641 4.981 4.340 0.000 0.000 0.289 141 L C -0.906 176.037 176.870 0.123 0.000 1.032 141 L CA -0.191 54.761 54.840 0.187 0.000 0.810 141 L CB 1.230 43.450 42.059 0.268 0.000 1.205 141 L HN 0.493 nan 8.230 nan 0.000 0.422 142 V N 5.565 125.552 119.914 0.123 0.000 2.284 142 V HA 0.331 4.451 4.120 0.000 0.000 0.274 142 V C -0.107 176.127 176.094 0.234 0.000 1.023 142 V CA -0.648 61.704 62.300 0.086 0.000 0.808 142 V CB 1.046 32.887 31.823 0.030 0.000 1.035 142 V HN 0.741 nan 8.190 nan 0.000 0.445 143 K N 2.315 122.832 120.400 0.194 0.000 2.385 143 K HA 0.822 5.143 4.320 0.000 0.000 0.248 143 K C 0.450 177.155 176.600 0.175 0.000 0.955 143 K CA -0.143 56.267 56.287 0.204 0.000 0.816 143 K CB 2.232 34.846 32.500 0.189 0.000 1.250 143 K HN 0.864 nan 8.250 nan 0.000 0.434 144 G N 1.478 110.340 108.800 0.104 0.000 2.171 144 G HA2 -0.248 3.712 3.960 0.000 0.000 0.238 144 G HA3 -0.248 3.712 3.960 0.000 0.000 0.238 144 G C -0.780 174.192 174.900 0.120 0.000 1.039 144 G CA 0.704 45.849 45.100 0.075 0.000 0.759 144 G HN 0.812 nan 8.290 nan 0.000 0.501 145 Y N -1.975 118.358 120.300 0.055 0.000 2.549 145 Y HA 0.890 5.441 4.550 0.000 0.000 0.339 145 Y C -0.653 175.395 175.900 0.247 0.000 1.053 145 Y CA -3.187 54.920 58.100 0.012 0.000 1.105 145 Y CB 1.598 39.883 38.460 -0.291 0.000 1.258 145 Y HN 0.438 nan 8.280 nan 0.000 0.478 146 F N 3.596 123.717 119.950 0.285 0.000 2.654 146 F HA 0.627 5.154 4.527 0.000 0.000 0.314 146 F C -3.040 173.028 175.800 0.447 0.000 1.116 146 F CA -1.941 56.259 58.000 0.332 0.000 1.017 146 F CB 2.438 41.522 39.000 0.140 0.000 1.285 146 F HN 0.482 nan 8.300 nan 0.000 0.448 147 P HA 0.288 nan 4.420 nan 0.000 0.317 147 P C -1.014 176.318 177.300 0.054 0.000 1.301 147 P CA -0.326 62.353 63.100 -0.703 0.000 0.799 147 P CB 1.477 32.584 31.700 -0.988 0.000 1.344 148 E N 0.196 120.338 120.200 -0.098 0.000 2.392 148 E HA 0.239 4.589 4.350 0.000 0.000 0.259 148 E C -1.771 174.822 176.600 -0.012 0.000 1.108 148 E CA -0.916 55.457 56.400 -0.044 0.000 0.916 148 E CB -0.054 29.472 29.700 -0.290 0.000 0.989 148 E HN 0.426 nan 8.360 nan 0.000 0.432 149 P HA 0.345 nan 4.420 nan 0.000 0.290 149 P C -1.014 176.303 177.300 0.028 0.000 1.302 149 P CA -0.597 62.509 63.100 0.011 0.000 0.893 149 P CB 1.522 33.207 31.700 -0.025 0.000 1.272 150 V N -3.422 116.446 119.914 -0.077 0.000 2.914 150 V HA 0.846 4.966 4.120 0.000 0.000 0.314 150 V C -0.359 175.670 176.094 -0.109 0.000 1.084 150 V CA -0.761 61.438 62.300 -0.168 0.000 0.963 150 V CB 1.251 32.782 31.823 -0.487 0.000 1.025 150 V HN 0.768 nan 8.190 nan 0.000 0.432 151 T N 0.211 114.704 114.554 -0.102 0.000 2.807 151 T HA 0.805 5.155 4.350 0.000 0.000 0.279 151 T C -0.676 173.960 174.700 -0.107 0.000 0.993 151 T CA -0.679 61.374 62.100 -0.078 0.000 0.970 151 T CB 1.429 70.262 68.868 -0.059 0.000 0.950 151 T HN 0.921 nan 8.240 nan 0.000 0.441 152 V N 3.741 123.598 119.914 -0.094 0.000 2.448 152 V HA 0.780 4.900 4.120 0.000 0.000 0.295 152 V C 0.484 176.492 176.094 -0.143 0.000 1.025 152 V CA -0.616 61.592 62.300 -0.153 0.000 0.859 152 V CB 1.494 33.243 31.823 -0.124 0.000 0.988 152 V HN 1.286 nan 8.190 nan 0.000 0.431 153 T N 0.402 114.816 114.554 -0.234 0.000 2.901 153 T HA 0.734 5.084 4.350 0.000 0.000 0.293 153 T C -1.494 173.023 174.700 -0.305 0.000 1.084 153 T CA -0.720 61.297 62.100 -0.139 0.000 1.008 153 T CB 1.918 70.749 68.868 -0.061 0.000 1.170 153 T HN 0.441 nan 8.240 nan 0.000 0.509 154 W N 0.926 122.220 121.300 -0.009 0.000 2.656 154 W HA 0.550 5.210 4.660 0.000 0.000 0.327 154 W C -0.015 176.500 176.519 -0.007 0.000 1.041 154 W CA -0.382 56.960 57.345 -0.005 0.000 1.229 154 W CB 1.063 30.520 29.460 -0.005 0.000 1.397 154 W HN 0.839 nan 8.180 nan 0.000 0.479 155 N N 1.860 120.677 118.700 0.195 0.000 2.727 155 N HA -0.238 4.503 4.740 0.000 0.000 0.249 155 N C 0.088 175.637 175.510 0.065 0.000 1.048 155 N CA 1.639 54.758 53.050 0.116 0.000 0.714 155 N CB -1.682 36.881 38.487 0.127 0.000 0.959 155 N HN 0.508 nan 8.380 nan 0.000 0.544 156 S N -2.742 112.975 115.700 0.028 0.000 3.641 156 S HA -0.124 4.346 4.470 0.000 0.000 0.346 156 S C 1.409 176.021 174.600 0.021 0.000 1.074 156 S CA 1.701 59.905 58.200 0.006 0.000 1.026 156 S CB -1.592 61.610 63.200 0.004 0.000 0.908 156 S HN 1.637 nan 8.310 nan 0.000 0.479 157 G N -0.618 108.209 108.800 0.045 0.000 2.225 157 G HA2 -0.249 3.712 3.960 0.000 0.000 0.254 157 G HA3 -0.249 3.712 3.960 0.000 0.000 0.254 157 G C 1.065 175.998 174.900 0.056 0.000 0.988 157 G CA 1.266 46.397 45.100 0.051 0.000 0.625 157 G HN 1.628 nan 8.290 nan 0.000 0.527 158 S N -0.548 115.185 115.700 0.056 0.000 2.382 158 S HA 0.344 4.814 4.470 0.000 0.000 0.228 158 S C 1.227 175.858 174.600 0.051 0.000 1.027 158 S CA 1.586 59.813 58.200 0.046 0.000 0.991 158 S CB 0.023 63.249 63.200 0.043 0.000 0.823 158 S HN 0.886 nan 8.310 nan 0.000 0.469 159 L N 2.711 123.985 121.223 0.085 0.000 2.255 159 L HA 0.424 4.764 4.340 0.000 0.000 0.289 159 L C 0.740 177.654 176.870 0.073 0.000 1.046 159 L CA 0.462 55.344 54.840 0.069 0.000 0.816 159 L CB 0.899 43.015 42.059 0.095 0.000 1.197 159 L HN 0.355 nan 8.230 nan 0.000 0.427 160 S N 1.106 116.817 115.700 0.019 0.000 2.631 160 S HA 0.193 4.663 4.470 0.000 0.000 0.246 160 S C 0.737 175.307 174.600 -0.049 0.000 1.068 160 S CA -0.303 57.902 58.200 0.008 0.000 0.995 160 S CB 0.306 63.513 63.200 0.011 0.000 0.944 160 S HN 0.476 nan 8.310 nan 0.000 0.529 161 S N 1.403 117.064 115.700 -0.064 0.000 2.580 161 S HA 0.556 5.026 4.470 0.000 0.000 0.274 161 S C 1.020 175.533 174.600 -0.146 0.000 1.329 161 S CA 0.311 58.455 58.200 -0.093 0.000 1.036 161 S CB 0.658 63.817 63.200 -0.068 0.000 0.919 161 S HN 1.310 nan 8.310 nan 0.000 0.515 162 G N 1.219 109.907 108.800 -0.187 0.000 2.273 162 G HA2 -0.193 3.768 3.960 0.000 0.000 0.280 162 G HA3 -0.193 3.768 3.960 0.000 0.000 0.280 162 G C -0.213 174.489 174.900 -0.331 0.000 1.047 162 G CA 0.078 45.033 45.100 -0.241 0.000 0.869 162 G HN 0.659 nan 8.290 nan 0.000 0.502 163 V N -0.146 119.544 119.914 -0.374 0.000 2.555 163 V HA 0.651 4.771 4.120 0.000 0.000 0.302 163 V C -0.094 175.752 176.094 -0.414 0.000 1.038 163 V CA -0.861 61.248 62.300 -0.318 0.000 0.887 163 V CB 1.957 33.706 31.823 -0.122 0.000 0.991 163 V HN 0.444 nan 8.190 nan 0.000 0.434 164 H N 1.348 120.368 119.070 -0.085 0.000 2.906 164 H HA 0.524 5.080 4.556 0.000 0.000 0.324 164 H C -0.605 174.594 175.328 -0.216 0.000 0.973 164 H CA -0.373 55.526 56.048 -0.249 0.000 1.321 164 H CB 1.675 31.219 29.762 -0.364 0.000 1.535 164 H HN 0.623 nan 8.280 nan 0.000 0.518 165 T N 4.758 119.253 114.554 -0.099 0.000 2.809 165 T HA 0.263 4.613 4.350 0.000 0.000 0.296 165 T C -0.377 174.270 174.700 -0.088 0.000 1.015 165 T CA -0.665 61.459 62.100 0.040 0.000 0.954 165 T CB 0.039 68.967 68.868 0.100 0.000 0.950 165 T HN 0.203 nan 8.240 nan 0.000 0.450 166 F N 3.215 123.243 119.950 0.130 0.000 2.382 166 F HA 0.437 4.964 4.527 0.000 0.000 0.331 166 F C -1.755 174.097 175.800 0.086 0.000 1.121 166 F CA -2.627 55.430 58.000 0.095 0.000 1.183 166 F CB -0.257 38.792 39.000 0.081 0.000 1.207 166 F HN 0.309 nan 8.300 nan 0.000 0.555 167 P HA 0.160 nan 4.420 nan 0.000 0.267 167 P C -0.836 176.566 177.300 0.170 0.000 1.200 167 P CA -0.216 62.976 63.100 0.154 0.000 0.772 167 P CB 0.444 32.220 31.700 0.127 0.000 0.855 168 A N 2.627 125.518 122.820 0.119 0.000 2.386 168 A HA 0.390 4.711 4.320 0.000 0.000 0.248 168 A C -0.270 177.433 177.584 0.198 0.000 1.082 168 A CA -0.107 52.016 52.037 0.142 0.000 0.789 168 A CB 0.141 19.151 19.000 0.017 0.000 1.025 168 A HN 0.379 nan 8.150 nan 0.000 0.490 169 V N 2.492 122.555 119.914 0.248 0.000 2.540 169 V HA 0.353 4.473 4.120 0.000 0.000 0.302 169 V C -0.439 175.785 176.094 0.217 0.000 1.035 169 V CA -0.576 61.855 62.300 0.219 0.000 0.873 169 V CB 1.394 33.285 31.823 0.113 0.000 0.992 169 V HN 0.817 nan 8.190 nan 0.000 0.428 170 L N 4.781 126.077 121.223 0.121 0.000 2.292 170 L HA 0.739 5.079 4.340 0.000 0.000 0.284 170 L C 0.086 176.866 176.870 -0.151 0.000 1.065 170 L CA 0.616 55.316 54.840 -0.232 0.000 0.806 170 L CB 0.984 42.851 42.059 -0.320 0.000 1.175 170 L HN 0.916 nan 8.230 nan 0.000 0.431 171 Q N 2.683 122.366 119.800 -0.195 0.000 2.275 171 Q HA 0.535 4.875 4.340 0.000 0.000 0.258 171 Q C 0.150 176.060 176.000 -0.150 0.000 0.960 171 Q CA -0.038 55.689 55.803 -0.126 0.000 0.801 171 Q CB 0.878 29.571 28.738 -0.075 0.000 1.302 171 Q HN 0.788 nan 8.270 nan 0.000 0.433 172 S N 0.648 116.265 115.700 -0.138 0.000 3.682 172 S HA -0.043 4.427 4.470 0.000 0.000 0.354 172 S C 0.935 175.410 174.600 -0.210 0.000 1.034 172 S CA 2.141 60.255 58.200 -0.143 0.000 1.084 172 S CB -2.314 60.823 63.200 -0.106 0.000 0.903 172 S HN 2.655 nan 8.310 nan 0.000 0.470 173 D N -1.537 118.694 120.400 -0.282 0.000 2.945 173 D HA -0.186 4.454 4.640 0.000 0.000 0.225 173 D C -0.070 175.946 176.300 -0.473 0.000 1.158 173 D CA 1.607 55.335 54.000 -0.454 0.000 0.805 173 D CB -1.876 38.643 40.800 -0.469 0.000 1.098 173 D HN 0.779 nan 8.370 nan 0.000 0.426 174 L N -1.455 119.565 121.223 -0.338 0.000 2.455 174 L HA 0.693 5.034 4.340 0.000 0.000 0.264 174 L C -0.565 176.104 176.870 -0.336 0.000 0.968 174 L CA -1.227 53.475 54.840 -0.230 0.000 0.827 174 L CB 2.101 44.081 42.059 -0.132 0.000 1.317 174 L HN 0.226 nan 8.230 nan 0.000 0.407 175 Y N 0.664 120.783 120.300 -0.302 0.000 2.320 175 Y HA 0.529 5.079 4.550 0.000 0.000 0.324 175 Y C 0.370 175.968 175.900 -0.504 0.000 1.190 175 Y CA -0.291 57.503 58.100 -0.509 0.000 1.215 175 Y CB 2.074 39.974 38.460 -0.933 0.000 1.221 175 Y HN 0.348 nan 8.280 nan 0.000 0.486 176 T N 4.914 119.464 114.554 -0.007 0.000 3.011 176 T HA 0.603 4.953 4.350 0.000 0.000 0.303 176 T C -1.482 173.322 174.700 0.172 0.000 0.997 176 T CA -0.635 61.519 62.100 0.090 0.000 1.007 176 T CB 0.714 69.623 68.868 0.069 0.000 1.017 176 T HN 0.475 nan 8.240 nan 0.000 0.443 177 L N 0.960 122.333 121.223 0.249 0.000 2.403 177 L HA 1.056 5.396 4.340 0.000 0.000 0.253 177 L C -0.571 176.431 176.870 0.219 0.000 1.045 177 L CA -0.884 54.097 54.840 0.235 0.000 0.845 177 L CB 1.715 43.935 42.059 0.269 0.000 1.447 177 L HN 0.630 nan 8.230 nan 0.000 0.411 178 S N -0.555 115.294 115.700 0.248 0.000 2.638 178 S HA 0.906 5.376 4.470 0.000 0.000 0.274 178 S C -0.851 174.003 174.600 0.423 0.000 1.157 178 S CA -0.252 58.110 58.200 0.269 0.000 0.826 178 S CB 1.275 64.588 63.200 0.187 0.000 1.139 178 S HN 1.295 nan 8.310 nan 0.000 0.474 179 S N 0.575 116.533 115.700 0.430 0.000 2.548 179 S HA 0.779 5.249 4.470 0.000 0.000 0.276 179 S C -0.783 174.151 174.600 0.556 0.000 1.129 179 S CA -0.296 58.219 58.200 0.525 0.000 0.931 179 S CB 1.268 64.784 63.200 0.526 0.000 1.068 179 S HN 1.477 nan 8.310 nan 0.000 0.480 180 S N 2.424 118.381 115.700 0.428 0.000 2.607 180 S HA 0.885 5.355 4.470 0.000 0.000 0.303 180 S C -0.863 173.650 174.600 -0.144 0.000 1.086 180 S CA -0.774 57.545 58.200 0.198 0.000 0.995 180 S CB 1.605 64.966 63.200 0.270 0.000 1.084 180 S HN 1.249 nan 8.310 nan 0.000 0.507 181 V N 1.305 120.967 119.914 -0.420 0.000 2.711 181 V HA 0.627 4.747 4.120 0.000 0.000 0.304 181 V C -1.201 174.671 176.094 -0.369 0.000 1.097 181 V CA -0.137 61.781 62.300 -0.637 0.000 0.906 181 V CB 2.092 33.069 31.823 -1.410 0.000 1.015 181 V HN 1.136 nan 8.190 nan 0.000 0.427 182 T N 6.495 120.899 114.554 -0.250 0.000 2.770 182 T HA 0.708 5.058 4.350 0.000 0.000 0.283 182 T C -0.447 174.166 174.700 -0.144 0.000 0.988 182 T CA -0.270 61.740 62.100 -0.150 0.000 0.957 182 T CB 1.260 70.079 68.868 -0.081 0.000 0.930 182 T HN 1.163 nan 8.240 nan 0.000 0.443 183 V N 1.454 121.298 119.914 -0.115 0.000 3.078 183 V HA 0.831 4.951 4.120 0.000 0.000 0.311 183 V C -2.892 173.169 176.094 -0.055 0.000 1.138 183 V CA -3.178 59.069 62.300 -0.087 0.000 1.007 183 V CB 2.033 33.802 31.823 -0.091 0.000 1.045 183 V HN 0.519 nan 8.190 nan 0.000 0.432 184 P HA 0.197 nan 4.420 nan 0.000 0.269 184 P C 0.676 177.963 177.300 -0.021 0.000 1.215 184 P CA 0.148 63.232 63.100 -0.026 0.000 0.780 184 P CB 1.065 32.752 31.700 -0.021 0.000 0.898 185 S N 0.980 116.671 115.700 -0.015 0.000 2.419 185 S HA -0.116 4.354 4.470 0.000 0.000 0.235 185 S C 1.970 176.567 174.600 -0.006 0.000 1.019 185 S CA 1.524 59.718 58.200 -0.009 0.000 0.982 185 S CB -0.624 62.572 63.200 -0.006 0.000 0.789 185 S HN 0.532 nan 8.310 nan 0.000 0.490 186 S N 2.232 117.928 115.700 -0.007 0.000 2.348 186 S HA -0.041 4.429 4.470 0.000 0.000 0.221 186 S C -0.491 174.107 174.600 -0.002 0.000 1.033 186 S CA 1.175 59.373 58.200 -0.004 0.000 1.010 186 S CB -1.514 61.683 63.200 -0.004 0.000 0.891 186 S HN 0.415 nan 8.310 nan 0.000 0.442 187 P HA -0.037 nan 4.420 nan 0.000 0.216 187 P C 0.738 178.039 177.300 0.003 0.000 1.153 187 P CA 1.100 64.199 63.100 -0.002 0.000 0.848 187 P CB 0.190 31.885 31.700 -0.008 0.000 0.787 188 R N -0.215 120.285 120.500 -0.000 0.000 2.621 188 R HA 0.301 4.641 4.340 0.000 0.000 0.292 188 R C -2.843 173.461 176.300 0.006 0.000 0.969 188 R CA -2.438 53.666 56.100 0.006 0.000 0.887 188 R CB 1.183 31.486 30.300 0.005 0.000 1.180 188 R HN -0.072 nan 8.270 nan 0.000 0.450 189 P HA 0.251 nan 4.420 nan 0.000 0.241 189 P C -0.641 176.669 177.300 0.016 0.000 1.780 189 P CA -0.151 62.960 63.100 0.018 0.000 1.111 189 P CB 0.731 32.444 31.700 0.021 0.000 1.852 190 S N 0.917 116.626 115.700 0.015 0.000 2.918 190 S HA 0.093 4.563 4.470 0.000 0.000 0.264 190 S C 1.642 176.252 174.600 0.015 0.000 1.078 190 S CA 0.445 58.653 58.200 0.013 0.000 0.918 190 S CB 0.388 63.594 63.200 0.009 0.000 0.882 190 S HN 0.428 nan 8.310 nan 0.000 0.466 191 E N 1.018 121.229 120.200 0.018 0.000 2.447 191 E HA 0.479 4.829 4.350 0.000 0.000 0.204 191 E C 0.235 176.852 176.600 0.029 0.000 0.977 191 E CA 0.621 57.033 56.400 0.020 0.000 0.950 191 E CB -0.048 29.663 29.700 0.017 0.000 0.975 191 E HN 0.245 nan 8.360 nan 0.000 0.496 192 T N -0.637 113.938 114.554 0.036 0.000 0.554 192 T HA -0.051 4.299 4.350 0.000 0.000 0.772 192 T C -0.813 173.929 174.700 0.071 0.000 0.992 192 T CA 0.311 62.441 62.100 0.050 0.000 4.069 192 T CB -0.820 68.074 68.868 0.044 0.000 2.299 192 T HN 0.739 nan 8.240 nan 0.000 0.397 193 V N 4.821 124.796 119.914 0.101 0.000 2.577 193 V HA 0.793 4.914 4.120 0.000 0.000 0.303 193 V C 0.089 176.316 176.094 0.222 0.000 1.042 193 V CA -0.571 61.830 62.300 0.168 0.000 0.872 193 V CB 2.634 34.549 31.823 0.155 0.000 0.998 193 V HN 1.053 nan 8.190 nan 0.000 0.423 194 T N 2.967 117.660 114.554 0.233 0.000 2.893 194 T HA 0.438 4.788 4.350 0.000 0.000 0.293 194 T C -0.422 174.270 174.700 -0.013 0.000 1.027 194 T CA -0.499 61.673 62.100 0.120 0.000 0.988 194 T CB 1.530 70.421 68.868 0.038 0.000 1.043 194 T HN 0.974 nan 8.240 nan 0.000 0.461 195 c N 2.423 120.829 118.600 -0.324 0.000 2.341 195 c HA 0.773 5.344 4.570 0.000 0.000 0.338 195 c C -0.231 173.587 174.090 -0.452 0.000 1.257 195 c CA -1.123 54.705 56.329 -0.836 0.000 1.883 195 c CB -0.932 40.727 42.510 -1.418 0.000 2.334 195 c HN 0.874 nan 8.230 nan 0.000 0.524 196 N N 2.180 120.636 118.700 -0.407 0.000 2.469 196 N HA 0.574 5.314 4.740 0.000 0.000 0.253 196 N C -0.944 174.419 175.510 -0.244 0.000 0.970 196 N CA -0.435 52.469 53.050 -0.244 0.000 0.940 196 N CB 1.700 40.090 38.487 -0.162 0.000 1.128 196 N HN 0.653 nan 8.380 nan 0.000 0.503 197 V N 0.989 120.780 119.914 -0.206 0.000 2.459 197 V HA 0.842 4.962 4.120 0.000 0.000 0.295 197 V C -0.160 175.850 176.094 -0.139 0.000 1.029 197 V CA -0.852 61.335 62.300 -0.189 0.000 0.874 197 V CB 1.244 32.944 31.823 -0.204 0.000 0.985 197 V HN 0.769 nan 8.190 nan 0.000 0.438 198 A N 3.072 125.819 122.820 -0.122 0.000 2.371 198 A HA 0.724 5.044 4.320 0.000 0.000 0.311 198 A C -0.737 176.821 177.584 -0.044 0.000 1.068 198 A CA -0.488 51.503 52.037 -0.078 0.000 0.744 198 A CB 1.012 19.970 19.000 -0.071 0.000 1.239 198 A HN 0.995 nan 8.150 nan 0.000 0.435 199 H N 4.246 123.226 119.070 -0.149 0.000 2.716 199 H HA 0.272 4.829 4.556 0.000 0.000 0.260 199 H C -2.381 172.893 175.328 -0.089 0.000 1.280 199 H CA -1.783 54.172 56.048 -0.154 0.000 1.506 199 H CB 1.625 31.277 29.762 -0.183 0.000 1.514 199 H HN 0.377 nan 8.280 nan 0.000 0.502 200 P HA -0.165 nan 4.420 nan 0.000 0.216 200 P C 1.403 178.533 177.300 -0.283 0.000 1.153 200 P CA 1.918 64.893 63.100 -0.209 0.000 0.858 200 P CB 0.204 31.818 31.700 -0.143 0.000 0.789 201 A N -1.172 121.369 122.820 -0.466 0.000 2.070 201 A HA -0.139 4.182 4.320 0.000 0.000 0.220 201 A C 2.324 179.739 177.584 -0.281 0.000 1.159 201 A CA 2.043 53.866 52.037 -0.356 0.000 0.656 201 A CB -1.235 17.554 19.000 -0.352 0.000 0.800 201 A HN 0.228 nan 8.150 nan 0.000 0.453 202 S N -0.716 114.758 115.700 -0.378 0.000 2.523 202 S HA 0.148 4.618 4.470 0.000 0.000 0.217 202 S C 0.885 175.463 174.600 -0.037 0.000 0.996 202 S CA 1.143 59.308 58.200 -0.058 0.000 0.921 202 S CB -0.467 62.899 63.200 0.277 0.000 0.829 202 S HN 1.658 nan 8.310 nan 0.000 0.495 203 S N 0.137 115.779 115.700 -0.096 0.000 3.587 203 S HA -0.155 4.315 4.470 0.000 0.000 0.337 203 S C 0.034 174.618 174.600 -0.027 0.000 1.119 203 S CA 1.059 59.224 58.200 -0.059 0.000 0.976 203 S CB -2.866 60.310 63.200 -0.041 0.000 0.922 203 S HN 0.472 nan 8.310 nan 0.000 0.503 204 T N 1.862 116.411 114.554 -0.007 0.000 2.907 204 T HA 0.760 5.110 4.350 0.000 0.000 0.284 204 T C 0.049 174.739 174.700 -0.016 0.000 1.004 204 T CA 0.173 62.279 62.100 0.009 0.000 1.063 204 T CB 1.721 70.623 68.868 0.057 0.000 0.992 204 T HN 1.147 nan 8.240 nan 0.000 0.483 205 K N 1.207 121.588 120.400 -0.032 0.000 2.651 205 K HA 0.663 4.983 4.320 0.000 0.000 0.259 205 K C -0.905 175.661 176.600 -0.057 0.000 1.017 205 K CA -0.809 55.448 56.287 -0.050 0.000 0.897 205 K CB 0.825 33.298 32.500 -0.045 0.000 1.262 205 K HN 0.943 nan 8.250 nan 0.000 0.460 206 V N -1.843 118.024 119.914 -0.079 0.000 3.040 206 V HA 0.879 4.999 4.120 0.000 0.000 0.312 206 V C -1.523 174.511 176.094 -0.100 0.000 1.115 206 V CA -0.921 61.330 62.300 -0.082 0.000 0.998 206 V CB 2.350 34.119 31.823 -0.090 0.000 1.042 206 V HN 0.664 nan 8.190 nan 0.000 0.433 207 D N 1.911 122.261 120.400 -0.084 0.000 2.593 207 D HA 0.544 5.184 4.640 0.000 0.000 0.251 207 D C -1.082 175.175 176.300 -0.072 0.000 1.140 207 D CA -0.323 53.623 54.000 -0.090 0.000 0.855 207 D CB 2.213 42.975 40.800 -0.063 0.000 1.267 207 D HN 0.600 nan 8.370 nan 0.000 0.532 208 K N 1.357 121.705 120.400 -0.087 0.000 2.425 208 K HA 0.459 4.780 4.320 0.000 0.000 0.259 208 K C -0.215 176.385 176.600 -0.000 0.000 0.978 208 K CA -0.600 55.662 56.287 -0.042 0.000 0.883 208 K CB 0.747 33.218 32.500 -0.049 0.000 1.110 208 K HN 0.371 nan 8.250 nan 0.000 0.436 209 K N 4.187 124.603 120.400 0.026 0.000 2.350 209 K HA 0.265 4.585 4.320 0.000 0.000 0.279 209 K C 0.145 176.796 176.600 0.084 0.000 1.027 209 K CA -0.008 56.313 56.287 0.056 0.000 0.969 209 K CB -0.158 32.369 32.500 0.045 0.000 0.954 209 K HN 0.703 nan 8.250 nan 0.000 0.474 210 I N 3.126 123.770 120.570 0.122 0.000 2.301 210 I HA 0.173 4.343 4.170 0.000 0.000 0.292 210 I C -0.420 175.753 176.117 0.092 0.000 1.046 210 I CA -0.878 60.501 61.300 0.132 0.000 1.282 210 I CB 1.267 39.380 38.000 0.188 0.000 1.409 210 I HN 0.318 nan 8.210 nan 0.000 0.484 211 V N 8.531 128.490 119.914 0.076 0.000 2.532 211 V HA 0.375 4.496 4.120 0.000 0.000 0.295 211 V C -1.743 174.382 176.094 0.052 0.000 1.041 211 V CA -1.553 60.782 62.300 0.057 0.000 0.926 211 V CB 1.515 33.367 31.823 0.049 0.000 0.992 211 V HN 0.624 nan 8.190 nan 0.000 0.457 212 P HA 0.306 nan 4.420 nan 0.000 0.269 212 P C -0.841 176.477 177.300 0.031 0.000 1.215 212 P CA -0.279 62.842 63.100 0.034 0.000 0.780 212 P CB 0.978 32.694 31.700 0.027 0.000 0.898 213 R N -0.122 120.395 120.500 0.027 0.000 3.003 213 R HA 0.908 5.248 4.340 0.000 0.000 0.251 213 R C -0.578 175.733 176.300 0.017 0.000 1.265 213 R CA -0.605 55.509 56.100 0.023 0.000 1.026 213 R CB 0.313 30.628 30.300 0.025 0.000 1.307 213 R HN 0.488 nan 8.270 nan 0.000 0.475 214 D N 0.000 120.409 120.400 0.014 0.000 6.856 214 D HA 0.000 4.640 4.640 0.000 0.000 0.175 214 D CA 0.000 nan 54.000 nan 0.000 0.868 214 D CB 0.000 nan 40.800 nan 0.000 0.688 214 D HN 0.000 nan 8.370 nan 0.000 0.683