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 1nca_1_H DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI ScKASGYTFT NYGMNWVKQA PGKGLKWMGW DATA SEQUENCE ITNTGEPTYG EEFKGRFAFS LETSASTANL QLKNEDTATF FcARGEDNFS DATA SEQUENCE DYWGQGTTVT VSSAKTTAPS VYPLAPVCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIEPRG 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.932 176.000 -0.113 0.000 1.003 1 Q CA 0.000 55.749 55.803 -0.090 0.000 1.022 1 Q CB 0.000 28.665 28.738 -0.122 0.000 1.108 2 I N 3.122 123.544 120.570 -0.246 0.000 2.371 2 I HA 0.327 4.497 4.170 0.000 0.000 0.290 2 I C -0.703 175.325 176.117 -0.148 0.000 1.028 2 I CA -0.327 60.838 61.300 -0.225 0.000 1.345 2 I CB 0.899 38.545 38.000 -0.589 0.000 1.407 2 I HN 0.249 nan 8.210 nan 0.000 0.501 3 Q N 7.841 127.631 119.800 -0.016 0.000 2.304 3 Q HA 0.576 4.916 4.340 0.000 0.000 0.270 3 Q C -1.078 174.964 176.000 0.071 0.000 1.035 3 Q CA -0.588 55.222 55.803 0.013 0.000 0.781 3 Q CB 3.021 31.765 28.738 0.011 0.000 1.261 3 Q HN 0.592 nan 8.270 nan 0.000 0.444 4 L N 1.717 122.993 121.223 0.088 0.000 2.319 4 L HA 0.618 4.958 4.340 0.000 0.000 0.281 4 L C -0.395 176.532 176.870 0.095 0.000 1.005 4 L CA -1.081 53.823 54.840 0.105 0.000 0.828 4 L CB 1.919 44.044 42.059 0.109 0.000 1.227 4 L HN 0.260 nan 8.230 nan 0.000 0.415 5 V N 4.257 124.218 119.914 0.077 0.000 2.459 5 V HA 0.421 4.541 4.120 0.000 0.000 0.295 5 V C -0.296 175.848 176.094 0.084 0.000 1.029 5 V CA -0.225 62.120 62.300 0.074 0.000 0.874 5 V CB 2.166 34.017 31.823 0.047 0.000 0.985 5 V HN 0.793 nan 8.190 nan 0.000 0.438 6 Q N 2.548 122.408 119.800 0.100 0.000 2.240 6 Q HA 0.547 4.887 4.340 0.000 0.000 0.260 6 Q C -0.009 176.050 176.000 0.098 0.000 1.018 6 Q CA -0.687 55.189 55.803 0.122 0.000 0.898 6 Q CB 2.027 30.858 28.738 0.155 0.000 1.301 6 Q HN 0.889 nan 8.270 nan 0.000 0.469 7 S N -0.392 115.372 115.700 0.107 0.000 2.596 7 S HA 0.340 4.810 4.470 0.000 0.000 0.260 7 S C 0.455 175.094 174.600 0.066 0.000 1.336 7 S CA -0.593 57.653 58.200 0.077 0.000 0.993 7 S CB 0.296 63.542 63.200 0.077 0.000 0.923 7 S HN 0.710 nan 8.310 nan 0.000 0.567 8 G N 0.137 108.964 108.800 0.044 0.000 2.616 8 G HA2 0.520 4.480 3.960 0.000 0.000 0.268 8 G HA3 0.520 4.480 3.960 0.000 0.000 0.268 8 G C -2.952 171.968 174.900 0.034 0.000 1.213 8 G CA -1.548 43.570 45.100 0.030 0.000 0.926 8 G HN 0.559 nan 8.290 nan 0.000 0.523 9 P HA 0.330 nan 4.420 nan 0.000 0.286 9 P C -0.643 176.671 177.300 0.024 0.000 1.269 9 P CA -0.194 62.919 63.100 0.023 0.000 0.787 9 P CB 1.472 33.172 31.700 -0.001 0.000 0.920 10 E N 1.201 121.428 120.200 0.045 0.000 2.235 10 E HA 0.571 4.921 4.350 0.000 0.000 0.265 10 E C -0.944 175.682 176.600 0.044 0.000 0.940 10 E CA -1.016 55.407 56.400 0.039 0.000 0.819 10 E CB 1.305 31.033 29.700 0.046 0.000 1.206 10 E HN 0.265 nan 8.360 nan 0.000 0.409 11 L N 1.626 122.874 121.223 0.041 0.000 2.317 11 L HA 0.521 4.861 4.340 0.000 0.000 0.281 11 L C -1.439 175.478 176.870 0.078 0.000 1.024 11 L CA -0.266 54.614 54.840 0.066 0.000 0.810 11 L CB 0.770 42.869 42.059 0.067 0.000 1.240 11 L HN 0.258 nan 8.230 nan 0.000 0.427 12 K N 4.170 124.625 120.400 0.092 0.000 2.543 12 K HA 0.301 4.621 4.320 0.000 0.000 0.255 12 K C -1.393 175.253 176.600 0.077 0.000 0.934 12 K CA -0.753 55.577 56.287 0.071 0.000 0.810 12 K CB 2.162 34.693 32.500 0.052 0.000 1.315 12 K HN 0.650 nan 8.250 nan 0.000 0.433 13 K N 2.356 122.792 120.400 0.060 0.000 2.154 13 K HA 0.324 4.644 4.320 0.000 0.000 0.264 13 K C -2.273 174.347 176.600 0.034 0.000 1.008 13 K CA -1.451 54.867 56.287 0.051 0.000 0.937 13 K CB 0.472 32.995 32.500 0.037 0.000 1.002 13 K HN 0.104 nan 8.250 nan 0.000 0.469 14 P HA -0.057 nan 4.420 nan 0.000 0.265 14 P C 0.182 177.482 177.300 -0.000 0.000 1.187 14 P CA 1.164 64.273 63.100 0.015 0.000 0.766 14 P CB 0.549 32.257 31.700 0.012 0.000 0.820 15 G N 1.479 110.271 108.800 -0.013 0.000 2.308 15 G HA2 -0.226 3.734 3.960 0.000 0.000 0.221 15 G HA3 -0.226 3.734 3.960 0.000 0.000 0.221 15 G C 0.363 175.243 174.900 -0.034 0.000 1.032 15 G CA -0.148 44.937 45.100 -0.026 0.000 0.623 15 G HN 0.537 nan 8.290 nan 0.000 0.506 16 E N 0.610 120.797 120.200 -0.022 0.000 2.451 16 E HA 0.499 4.849 4.350 0.000 0.000 0.256 16 E C 0.231 176.803 176.600 -0.047 0.000 1.294 16 E CA 0.910 57.294 56.400 -0.026 0.000 1.005 16 E CB 0.308 30.004 29.700 -0.006 0.000 0.990 16 E HN 0.219 nan 8.360 nan 0.000 0.505 17 T N 0.138 114.663 114.554 -0.048 0.000 2.908 17 T HA 0.521 4.871 4.350 0.000 0.000 0.290 17 T C -1.350 173.318 174.700 -0.053 0.000 1.034 17 T CA -0.645 61.412 62.100 -0.071 0.000 1.010 17 T CB 1.661 70.484 68.868 -0.073 0.000 1.068 17 T HN 0.176 nan 8.240 nan 0.000 0.481 18 V N 2.099 121.973 119.914 -0.068 0.000 2.841 18 V HA 0.717 4.837 4.120 0.000 0.000 0.310 18 V C -1.447 174.608 176.094 -0.065 0.000 1.090 18 V CA -0.824 61.449 62.300 -0.045 0.000 0.930 18 V CB 2.111 33.921 31.823 -0.021 0.000 1.014 18 V HN 0.796 nan 8.190 nan 0.000 0.425 19 K N 5.852 126.229 120.400 -0.038 0.000 2.483 19 K HA 0.621 4.941 4.320 0.000 0.000 0.256 19 K C -1.256 175.340 176.600 -0.007 0.000 0.961 19 K CA -0.493 55.772 56.287 -0.037 0.000 0.873 19 K CB 1.330 33.819 32.500 -0.018 0.000 1.107 19 K HN 0.690 nan 8.250 nan 0.000 0.432 20 I N 2.985 123.542 120.570 -0.021 0.000 2.321 20 I HA 0.171 4.341 4.170 0.000 0.000 0.291 20 I C -0.099 176.098 176.117 0.134 0.000 0.998 20 I CA -0.350 60.982 61.300 0.052 0.000 1.227 20 I CB 1.843 39.865 38.000 0.037 0.000 1.368 20 I HN 0.526 nan 8.210 nan 0.000 0.466 21 S N 4.710 120.506 115.700 0.160 0.000 2.616 21 S HA 0.388 4.858 4.470 0.000 0.000 0.277 21 S C -0.693 174.055 174.600 0.247 0.000 1.234 21 S CA -0.544 57.772 58.200 0.193 0.000 1.028 21 S CB 1.640 64.906 63.200 0.110 0.000 0.988 21 S HN 0.736 nan 8.310 nan 0.000 0.522 22 c N 3.664 122.406 118.600 0.237 0.000 2.478 22 c HA 0.478 5.048 4.570 0.000 0.000 0.334 22 c C -0.792 173.356 174.090 0.097 0.000 1.106 22 c CA -0.830 55.589 56.329 0.151 0.000 1.363 22 c CB -0.745 41.800 42.510 0.058 0.000 1.941 22 c HN 0.856 nan 8.230 nan 0.000 0.436 23 K N 4.277 124.710 120.400 0.056 0.000 2.234 23 K HA 0.647 4.967 4.320 0.000 0.000 0.277 23 K C -0.032 176.572 176.600 0.007 0.000 1.038 23 K CA 0.009 56.291 56.287 -0.008 0.000 0.888 23 K CB 1.682 34.170 32.500 -0.020 0.000 1.091 23 K HN 0.766 nan 8.250 nan 0.000 0.467 24 A N 2.033 124.831 122.820 -0.037 0.000 2.306 24 A HA 0.493 4.813 4.320 0.000 0.000 0.314 24 A C -0.417 177.142 177.584 -0.042 0.000 1.164 24 A CA -0.409 51.657 52.037 0.049 0.000 0.822 24 A CB 1.292 20.354 19.000 0.103 0.000 1.130 24 A HN 0.552 nan 8.150 nan 0.000 0.496 25 S N 0.329 116.062 115.700 0.054 0.000 2.549 25 S HA 0.653 5.123 4.470 0.000 0.000 0.280 25 S C 0.664 175.316 174.600 0.086 0.000 1.109 25 S CA 0.679 58.882 58.200 0.006 0.000 0.905 25 S CB 1.277 64.475 63.200 -0.002 0.000 1.081 25 S HN 2.546 nan 8.310 nan 0.000 0.477 26 G N 1.730 110.554 108.800 0.040 0.000 2.258 26 G HA2 -0.195 3.765 3.960 0.000 0.000 0.233 26 G HA3 -0.195 3.765 3.960 0.000 0.000 0.233 26 G C -0.243 174.749 174.900 0.154 0.000 1.006 26 G CA 0.726 45.867 45.100 0.068 0.000 0.620 26 G HN 1.547 nan 8.290 nan 0.000 0.511 27 Y N -0.195 120.108 120.300 0.005 0.000 2.662 27 Y HA 0.802 5.352 4.550 0.000 0.000 0.335 27 Y C 0.132 176.105 175.900 0.123 0.000 1.066 27 Y CA -1.108 57.022 58.100 0.050 0.000 1.116 27 Y CB 0.451 38.921 38.460 0.016 0.000 1.308 27 Y HN 0.106 nan 8.280 nan 0.000 0.502 28 T N 2.718 117.392 114.554 0.200 0.000 2.794 28 T HA 0.111 4.461 4.350 0.000 0.000 0.304 28 T C 0.562 175.342 174.700 0.133 0.000 0.973 28 T CA -0.332 61.831 62.100 0.105 0.000 0.972 28 T CB -0.163 68.785 68.868 0.134 0.000 0.952 28 T HN 0.654 nan 8.240 nan 0.000 0.509 29 F N 3.767 123.554 119.950 -0.272 0.000 2.076 29 F HA -0.301 4.226 4.527 -0.000 0.000 0.294 29 F C 2.382 178.185 175.800 0.005 0.000 1.078 29 F CA 2.083 59.927 58.000 -0.261 0.000 1.247 29 F CB -0.896 37.961 39.000 -0.238 0.000 0.984 29 F HN 0.500 nan 8.300 nan 0.000 0.491 30 T N -0.648 113.936 114.554 0.051 0.000 2.962 30 T HA -0.166 4.184 4.350 0.000 0.000 0.270 30 T C 1.597 176.275 174.700 -0.036 0.000 1.088 30 T CA 1.382 63.470 62.100 -0.021 0.000 1.127 30 T CB -0.323 68.569 68.868 0.041 0.000 0.883 30 T HN 0.181 nan 8.240 nan 0.000 0.493 31 N N -0.005 118.705 118.700 0.016 0.000 2.236 31 N HA 0.101 4.841 4.740 0.000 0.000 0.196 31 N C -1.276 173.996 175.510 -0.397 0.000 1.114 31 N CA -0.001 52.958 53.050 -0.151 0.000 0.859 31 N CB 0.342 38.741 38.487 -0.146 0.000 0.982 31 N HN 0.338 nan 8.380 nan 0.000 0.493 32 Y N -0.805 119.563 120.300 0.112 0.000 2.315 32 Y HA 0.513 5.063 4.550 -0.000 0.000 0.324 32 Y C 0.749 176.675 175.900 0.042 0.000 1.062 32 Y CA -1.169 57.011 58.100 0.134 0.000 1.159 32 Y CB 1.397 39.959 38.460 0.170 0.000 1.145 32 Y HN -0.157 nan 8.280 nan 0.000 0.442 33 G N 2.844 111.768 108.800 0.206 0.000 2.588 33 G HA2 0.526 4.486 3.960 0.000 0.000 0.281 33 G HA3 0.526 4.486 3.960 0.000 0.000 0.281 33 G C -0.533 174.310 174.900 -0.094 0.000 1.236 33 G CA -0.755 44.261 45.100 -0.140 0.000 0.969 33 G HN 0.398 nan 8.290 nan 0.000 0.504 34 M N 1.043 120.356 119.600 -0.479 0.000 2.311 34 M HA 0.289 4.769 4.480 0.000 0.000 0.325 34 M C -0.918 175.141 176.300 -0.403 0.000 1.061 34 M CA -0.840 54.216 55.300 -0.407 0.000 0.957 34 M CB 1.824 34.107 32.600 -0.529 0.000 1.646 34 M HN 0.342 nan 8.290 nan 0.000 0.434 35 N N 1.943 120.493 118.700 -0.251 0.000 2.479 35 N HA 0.420 5.160 4.740 0.000 0.000 0.285 35 N C -1.669 173.609 175.510 -0.386 0.000 1.075 35 N CA 0.085 53.082 53.050 -0.087 0.000 0.967 35 N CB 0.998 39.488 38.487 0.005 0.000 1.137 35 N HN 0.492 nan 8.380 nan 0.000 0.472 36 W N 1.606 122.732 121.300 -0.290 0.000 2.532 36 W HA 0.545 5.205 4.660 -0.000 0.000 0.321 36 W C -0.704 175.756 176.519 -0.098 0.000 1.037 36 W CA -0.637 56.568 57.345 -0.234 0.000 1.220 36 W CB 1.272 30.477 29.460 -0.425 0.000 1.361 36 W HN -0.002 nan 8.180 nan 0.000 0.468 37 V N 3.746 123.880 119.914 0.366 0.000 2.680 37 V HA 0.447 4.567 4.120 0.000 0.000 0.309 37 V C -0.413 175.970 176.094 0.482 0.000 1.052 37 V CA -1.490 61.033 62.300 0.372 0.000 0.908 37 V CB 1.933 34.021 31.823 0.440 0.000 1.001 37 V HN 0.364 nan 8.190 nan 0.000 0.431 38 K N 3.456 124.077 120.400 0.369 0.000 2.307 38 K HA 0.507 4.827 4.320 0.000 0.000 0.263 38 K C -0.824 175.930 176.600 0.257 0.000 0.973 38 K CA -0.503 55.976 56.287 0.320 0.000 0.846 38 K CB 1.442 34.174 32.500 0.386 0.000 1.100 38 K HN 0.780 nan 8.250 nan 0.000 0.438 39 Q N 3.450 123.359 119.800 0.181 0.000 2.381 39 Q HA 0.404 4.744 4.340 0.000 0.000 0.263 39 Q C -1.429 174.603 176.000 0.054 0.000 1.030 39 Q CA -0.607 55.314 55.803 0.196 0.000 0.772 39 Q CB 1.627 30.560 28.738 0.325 0.000 1.232 39 Q HN 0.731 nan 8.270 nan 0.000 0.476 40 A N 5.620 128.484 122.820 0.073 0.000 2.328 40 A HA 0.395 4.715 4.320 0.000 0.000 0.284 40 A C -1.805 175.806 177.584 0.045 0.000 1.160 40 A CA -1.328 50.733 52.037 0.040 0.000 0.818 40 A CB 0.253 19.301 19.000 0.080 0.000 1.087 40 A HN 0.750 nan 8.150 nan 0.000 0.504 41 P HA -0.326 nan 4.420 nan 0.000 0.230 41 P C 1.494 178.821 177.300 0.046 0.000 1.124 41 P CA 2.916 66.038 63.100 0.037 0.000 0.985 41 P CB 0.168 31.892 31.700 0.040 0.000 0.774 42 G N -2.131 106.699 108.800 0.050 0.000 2.688 42 G HA2 -0.083 3.877 3.960 0.000 0.000 0.214 42 G HA3 -0.083 3.877 3.960 0.000 0.000 0.214 42 G C 1.394 176.327 174.900 0.054 0.000 1.211 42 G CA 0.516 45.645 45.100 0.049 0.000 0.853 42 G HN 0.097 nan 8.290 nan 0.000 0.591 43 K N 0.503 120.940 120.400 0.062 0.000 2.385 43 K HA 0.015 4.335 4.320 0.000 0.000 0.202 43 K C 1.326 177.974 176.600 0.080 0.000 1.044 43 K CA 1.144 57.474 56.287 0.071 0.000 0.933 43 K CB -0.752 31.798 32.500 0.083 0.000 0.744 43 K HN 0.834 nan 8.250 nan 0.000 0.479 44 G N -1.546 107.304 108.800 0.082 0.000 2.587 44 G HA2 -0.240 3.720 3.960 0.000 0.000 0.212 44 G HA3 -0.240 3.720 3.960 0.000 0.000 0.212 44 G C -1.072 173.904 174.900 0.127 0.000 1.327 44 G CA -0.320 44.833 45.100 0.088 0.000 0.898 44 G HN 0.143 nan 8.290 nan 0.000 0.551 45 L N 0.452 121.756 121.223 0.135 0.000 2.307 45 L HA 0.744 5.084 4.340 0.000 0.000 0.282 45 L C 0.447 177.454 176.870 0.229 0.000 1.051 45 L CA -0.596 54.362 54.840 0.196 0.000 0.804 45 L CB 1.757 43.925 42.059 0.181 0.000 1.197 45 L HN 0.690 nan 8.230 nan 0.000 0.431 46 K N 2.042 122.612 120.400 0.284 0.000 2.482 46 K HA 0.224 4.544 4.320 0.000 0.000 0.251 46 K C -1.564 175.236 176.600 0.335 0.000 0.936 46 K CA -0.696 55.779 56.287 0.313 0.000 0.791 46 K CB 1.723 34.425 32.500 0.337 0.000 1.213 46 K HN 0.460 nan 8.250 nan 0.000 0.428 47 W N 6.668 128.054 121.300 0.143 0.000 2.368 47 W HA 0.114 4.774 4.660 -0.000 0.000 0.316 47 W C 0.281 176.788 176.519 -0.019 0.000 1.375 47 W CA 0.010 57.406 57.345 0.086 0.000 1.261 47 W CB 0.493 30.014 29.460 0.102 0.000 1.298 47 W HN 0.695 nan 8.180 nan 0.000 0.539 48 M N 5.280 124.570 119.600 -0.517 0.000 2.510 48 M HA 0.273 4.753 4.480 0.000 0.000 0.256 48 M C 1.074 176.960 176.300 -0.691 0.000 1.132 48 M CA 1.031 55.720 55.300 -1.019 0.000 1.105 48 M CB -0.109 31.896 32.600 -0.992 0.000 1.375 48 M HN 0.626 nan 8.290 nan 0.000 0.477 49 G N -0.050 108.032 108.800 -1.197 0.000 2.350 49 G HA2 0.147 4.107 3.960 0.000 0.000 0.282 49 G HA3 0.147 4.107 3.960 0.000 0.000 0.282 49 G C -2.783 171.879 174.900 -0.398 0.000 1.314 49 G CA -0.933 43.561 45.100 -1.009 0.000 0.915 49 G HN 0.297 nan 8.290 nan 0.000 0.499 50 W N -0.262 120.944 121.300 -0.158 0.000 3.296 50 W HA 0.766 5.426 4.660 -0.000 0.000 0.314 50 W C -0.723 175.740 176.519 -0.093 0.000 1.238 50 W CA -0.583 56.733 57.345 -0.049 0.000 1.193 50 W CB 1.430 31.019 29.460 0.215 0.000 1.383 50 W HN 0.817 nan 8.180 nan 0.000 0.545 51 I N 2.342 122.346 120.570 -0.945 0.000 4.442 51 I HA 0.652 4.822 4.170 0.000 0.000 0.209 51 I C 0.773 176.019 176.117 -1.452 0.000 1.016 51 I CA -0.054 60.743 61.300 -0.838 0.000 1.579 51 I CB 1.931 39.705 38.000 -0.377 0.000 1.300 51 I HN 0.554 nan 8.210 nan 0.000 0.409 52 T N -2.804 111.434 114.554 -0.527 0.000 3.328 52 T HA 0.248 4.598 4.350 0.000 0.000 0.297 52 T C 0.674 175.219 174.700 -0.259 0.000 0.882 52 T CA -0.265 61.569 62.100 -0.443 0.000 0.906 52 T CB -0.700 67.725 68.868 -0.739 0.000 1.210 52 T HN 0.530 nan 8.240 nan 0.000 0.631 53 N N 1.950 120.538 118.700 -0.188 0.000 2.413 53 N HA -0.067 4.673 4.740 0.000 0.000 0.193 53 N C 2.064 177.533 175.510 -0.068 0.000 1.043 53 N CA 2.026 55.018 53.050 -0.096 0.000 0.910 53 N CB 0.200 38.646 38.487 -0.068 0.000 1.111 53 N HN 0.504 nan 8.380 nan 0.000 0.452 54 T N -2.672 111.839 114.554 -0.071 0.000 2.942 54 T HA 0.180 4.530 4.350 0.000 0.000 0.265 54 T C 1.472 176.141 174.700 -0.051 0.000 1.062 54 T CA 1.582 63.654 62.100 -0.046 0.000 1.139 54 T CB -0.164 68.683 68.868 -0.034 0.000 0.883 54 T HN 0.414 nan 8.240 nan 0.000 0.468 55 G N 1.039 109.784 108.800 -0.093 0.000 2.176 55 G HA2 -0.206 3.754 3.960 0.000 0.000 0.232 55 G HA3 -0.206 3.754 3.960 0.000 0.000 0.232 55 G C -0.251 174.597 174.900 -0.088 0.000 0.986 55 G CA -0.014 45.035 45.100 -0.084 0.000 0.643 55 G HN 0.669 nan 8.290 nan 0.000 0.522 56 E N 2.368 122.511 120.200 -0.095 0.000 2.290 56 E HA 0.395 4.745 4.350 0.000 0.000 0.277 56 E C -2.001 174.524 176.600 -0.125 0.000 1.035 56 E CA -1.300 55.058 56.400 -0.071 0.000 0.873 56 E CB 1.358 31.038 29.700 -0.033 0.000 1.029 56 E HN 0.309 nan 8.360 nan 0.000 0.419 57 P HA 0.118 nan 4.420 nan 0.000 0.286 57 P C -0.844 176.292 177.300 -0.273 0.000 1.261 57 P CA -0.527 62.450 63.100 -0.204 0.000 0.821 57 P CB 1.376 32.917 31.700 -0.264 0.000 1.013 58 T N 2.556 116.956 114.554 -0.256 0.000 2.823 58 T HA 0.473 4.823 4.350 0.000 0.000 0.279 58 T C -0.689 173.741 174.700 -0.450 0.000 0.998 58 T CA -0.012 62.001 62.100 -0.146 0.000 0.994 58 T CB 0.451 69.407 68.868 0.147 0.000 0.960 58 T HN 0.199 nan 8.240 nan 0.000 0.448 59 Y N 0.503 120.800 120.300 -0.006 0.000 2.446 59 Y HA 0.593 5.143 4.550 0.000 0.000 0.338 59 Y C 1.009 176.879 175.900 -0.050 0.000 1.055 59 Y CA -0.886 57.152 58.100 -0.105 0.000 1.101 59 Y CB 1.287 39.679 38.460 -0.113 0.000 1.221 59 Y HN 0.849 nan 8.280 nan 0.000 0.460 60 G N 1.032 109.879 108.800 0.079 0.000 2.544 60 G HA2 0.096 4.056 3.960 0.000 0.000 0.242 60 G HA3 0.096 4.056 3.960 0.000 0.000 0.242 60 G C 0.501 175.577 174.900 0.294 0.000 1.247 60 G CA -0.269 44.963 45.100 0.220 0.000 0.840 60 G HN 0.742 nan 8.290 nan 0.000 0.578 61 E N 0.098 120.438 120.200 0.233 0.000 2.118 61 E HA -0.124 4.226 4.350 0.000 0.000 0.195 61 E C 2.289 178.933 176.600 0.073 0.000 0.992 61 E CA 0.950 57.438 56.400 0.147 0.000 0.804 61 E CB 0.015 29.788 29.700 0.122 0.000 0.741 61 E HN 0.672 nan 8.360 nan 0.000 0.458 62 E N -1.296 118.922 120.200 0.029 0.000 2.333 62 E HA -0.178 4.172 4.350 0.000 0.000 0.200 62 E C 0.622 176.873 176.600 -0.581 0.000 1.010 62 E CA 0.789 57.022 56.400 -0.278 0.000 0.841 62 E CB -0.013 29.443 29.700 -0.408 0.000 0.757 62 E HN 0.337 nan 8.360 nan 0.000 0.508 63 F N -0.287 119.643 119.950 -0.033 0.000 2.746 63 F HA 0.215 4.742 4.527 0.000 0.000 0.320 63 F C 0.758 176.541 175.800 -0.028 0.000 1.097 63 F CA -0.390 57.540 58.000 -0.117 0.000 1.195 63 F CB 0.570 39.351 39.000 -0.365 0.000 1.056 63 F HN -0.357 nan 8.300 nan 0.000 0.562 64 K N 1.147 121.586 120.400 0.065 0.000 2.402 64 K HA 0.409 4.729 4.320 0.000 0.000 0.285 64 K C 0.768 177.301 176.600 -0.111 0.000 1.054 64 K CA 1.002 57.230 56.287 -0.098 0.000 1.001 64 K CB 0.092 32.599 32.500 0.012 0.000 0.946 64 K HN 0.408 nan 8.250 nan 0.000 0.473 65 G N 3.672 112.340 108.800 -0.221 0.000 1.828 65 G HA2 -0.193 3.767 3.960 0.000 0.000 0.128 65 G HA3 -0.193 3.767 3.960 0.000 0.000 0.128 65 G C 0.618 175.375 174.900 -0.237 0.000 2.299 65 G CA -0.522 44.477 45.100 -0.169 0.000 1.389 65 G HN 0.570 nan 8.290 nan 0.000 0.437 66 R N 0.081 120.411 120.500 -0.283 0.000 2.236 66 R HA 0.258 4.598 4.340 0.000 0.000 0.208 66 R C 0.130 176.003 176.300 -0.712 0.000 1.036 66 R CA 0.505 56.295 56.100 -0.516 0.000 1.001 66 R CB -0.100 29.783 30.300 -0.694 0.000 0.896 66 R HN 0.276 nan 8.270 nan 0.000 0.464 67 F N 0.486 120.252 119.950 -0.308 0.000 2.404 67 F HA 0.458 4.985 4.527 -0.000 0.000 0.339 67 F C 0.260 175.684 175.800 -0.628 0.000 1.105 67 F CA -0.979 56.789 58.000 -0.387 0.000 1.087 67 F CB 1.501 40.326 39.000 -0.292 0.000 1.143 67 F HN -0.157 nan 8.300 nan 0.000 0.491 68 A N 3.897 126.556 122.820 -0.268 0.000 2.411 68 A HA 0.696 5.016 4.320 0.000 0.000 0.285 68 A C -1.421 176.169 177.584 0.010 0.000 1.129 68 A CA -0.532 51.395 52.037 -0.183 0.000 0.736 68 A CB 0.165 19.083 19.000 -0.137 0.000 1.186 68 A HN 0.451 nan 8.150 nan 0.000 0.445 69 F N 1.876 121.930 119.950 0.174 0.000 2.384 69 F HA 0.677 5.204 4.527 -0.000 0.000 0.338 69 F C 1.099 176.926 175.800 0.045 0.000 1.103 69 F CA -0.535 57.484 58.000 0.032 0.000 1.157 69 F CB 1.497 40.503 39.000 0.010 0.000 1.167 69 F HN 0.642 nan 8.300 nan 0.000 0.529 70 S N 2.068 117.915 115.700 0.244 0.000 2.688 70 S HA 0.935 5.405 4.470 0.000 0.000 0.275 70 S C -1.539 173.156 174.600 0.157 0.000 1.175 70 S CA -1.056 57.235 58.200 0.151 0.000 0.818 70 S CB 2.319 65.579 63.200 0.099 0.000 1.157 70 S HN 0.409 nan 8.310 nan 0.000 0.482 71 L N -1.446 119.854 121.223 0.128 0.000 2.482 71 L HA 0.724 5.064 4.340 0.000 0.000 0.263 71 L C -0.989 175.959 176.870 0.130 0.000 0.957 71 L CA -0.848 54.094 54.840 0.169 0.000 0.836 71 L CB 1.031 43.217 42.059 0.212 0.000 1.324 71 L HN 0.657 nan 8.230 nan 0.000 0.406 72 E N 0.994 121.252 120.200 0.097 0.000 1.964 72 E HA 0.246 4.596 4.350 0.000 0.000 0.264 72 E C 0.811 177.410 176.600 -0.001 0.000 1.120 72 E CA 0.207 56.625 56.400 0.031 0.000 1.061 72 E CB 0.435 30.129 29.700 -0.009 0.000 1.190 72 E HN 0.833 nan 8.360 nan 0.000 0.459 73 T N -1.339 113.272 114.554 0.095 0.000 2.668 73 T HA -0.340 4.010 4.350 0.000 0.000 0.265 73 T C 1.810 176.486 174.700 -0.040 0.000 1.041 73 T CA 1.996 64.192 62.100 0.161 0.000 1.160 73 T CB -0.369 68.582 68.868 0.137 0.000 0.857 73 T HN 0.281 nan 8.240 nan 0.000 0.455 74 S N 1.852 117.525 115.700 -0.044 0.000 2.442 74 S HA 0.222 4.692 4.470 0.000 0.000 0.236 74 S C 2.028 176.548 174.600 -0.133 0.000 1.007 74 S CA 0.793 58.952 58.200 -0.068 0.000 0.965 74 S CB -0.321 62.858 63.200 -0.036 0.000 0.773 74 S HN 0.823 nan 8.310 nan 0.000 0.504 75 A N 0.213 122.915 122.820 -0.196 0.000 2.571 75 A HA 0.595 4.915 4.320 0.000 0.000 0.274 75 A C 0.729 178.073 177.584 -0.400 0.000 1.196 75 A CA -0.081 51.823 52.037 -0.221 0.000 0.957 75 A CB 0.055 18.970 19.000 -0.142 0.000 1.150 75 A HN 0.231 nan 8.150 nan 0.000 0.539 76 S N 0.248 115.499 115.700 -0.749 0.000 3.682 76 S HA -0.132 4.338 4.470 0.000 0.000 0.354 76 S C 0.225 174.200 174.600 -1.042 0.000 1.034 76 S CA 1.115 58.374 58.200 -1.568 0.000 1.084 76 S CB -2.145 60.498 63.200 -0.928 0.000 0.903 76 S HN 0.752 nan 8.310 nan 0.000 0.470 77 T N 1.385 115.610 114.554 -0.547 0.000 2.856 77 T HA 0.760 5.110 4.350 0.000 0.000 0.283 77 T C 0.132 174.960 174.700 0.213 0.000 1.008 77 T CA 0.070 62.117 62.100 -0.088 0.000 0.997 77 T CB 1.911 70.759 68.868 -0.034 0.000 0.992 77 T HN 0.605 nan 8.240 nan 0.000 0.454 78 A N 3.263 126.264 122.820 0.301 0.000 2.356 78 A HA 0.864 5.184 4.320 0.000 0.000 0.323 78 A C -0.591 177.249 177.584 0.426 0.000 1.119 78 A CA -0.915 51.333 52.037 0.352 0.000 0.790 78 A CB 0.790 19.948 19.000 0.262 0.000 1.273 78 A HN 0.906 nan 8.150 nan 0.000 0.452 79 N N -0.464 118.488 118.700 0.420 0.000 2.242 79 N HA 0.565 5.305 4.740 0.000 0.000 0.292 79 N C -1.490 174.025 175.510 0.007 0.000 1.125 79 N CA -0.610 52.603 53.050 0.272 0.000 0.783 79 N CB 2.195 40.758 38.487 0.126 0.000 1.558 79 N HN 0.517 nan 8.380 nan 0.000 0.472 80 L N 0.987 121.989 121.223 -0.368 0.000 2.322 80 L HA 0.526 4.866 4.340 0.000 0.000 0.281 80 L C -0.835 175.868 176.870 -0.278 0.000 1.014 80 L CA -0.163 54.312 54.840 -0.609 0.000 0.815 80 L CB 1.327 42.667 42.059 -1.197 0.000 1.247 80 L HN 0.654 nan 8.230 nan 0.000 0.421 81 Q N 4.037 123.732 119.800 -0.175 0.000 2.413 81 Q HA 0.786 5.126 4.340 0.000 0.000 0.276 81 Q C -2.039 173.837 176.000 -0.207 0.000 1.099 81 Q CA -0.787 54.921 55.803 -0.157 0.000 0.814 81 Q CB 2.167 30.839 28.738 -0.110 0.000 1.379 81 Q HN 0.790 nan 8.270 nan 0.000 0.436 82 L N 2.142 123.312 121.223 -0.089 0.000 2.526 82 L HA 0.518 4.858 4.340 0.000 0.000 0.263 82 L C -1.254 175.603 176.870 -0.023 0.000 0.943 82 L CA -0.641 54.165 54.840 -0.056 0.000 0.859 82 L CB 2.505 44.554 42.059 -0.015 0.000 1.313 82 L HN 0.546 nan 8.230 nan 0.000 0.406 83 K N 0.805 121.205 120.400 0.000 0.000 2.118 83 K HA 0.274 4.594 4.320 0.000 0.000 0.254 83 K C 0.681 177.314 176.600 0.054 0.000 0.961 83 K CA -0.588 55.711 56.287 0.020 0.000 0.876 83 K CB 1.561 34.075 32.500 0.023 0.000 1.077 83 K HN 0.646 nan 8.250 nan 0.000 0.440 84 N N 1.092 119.821 118.700 0.048 0.000 2.205 84 N HA -0.252 4.488 4.740 0.000 0.000 0.186 84 N C 0.707 176.265 175.510 0.080 0.000 1.015 84 N CA 1.446 54.533 53.050 0.062 0.000 0.862 84 N CB -0.138 38.375 38.487 0.045 0.000 0.986 84 N HN 0.655 nan 8.380 nan 0.000 0.429 85 E N -0.882 119.365 120.200 0.079 0.000 2.416 85 E HA -0.005 4.345 4.350 0.000 0.000 0.189 85 E C -0.052 176.630 176.600 0.137 0.000 1.091 85 E CA 0.085 56.541 56.400 0.092 0.000 0.889 85 E CB -0.029 29.715 29.700 0.073 0.000 1.015 85 E HN 0.343 nan 8.360 nan 0.000 0.479 86 D N 2.004 122.507 120.400 0.171 0.000 2.328 86 D HA -0.033 4.607 4.640 0.000 0.000 0.221 86 D C 0.274 176.725 176.300 0.252 0.000 1.072 86 D CA 0.424 54.591 54.000 0.279 0.000 0.850 86 D CB 0.439 41.430 40.800 0.319 0.000 0.922 86 D HN 0.286 nan 8.370 nan 0.000 0.516 87 T N -0.896 113.748 114.554 0.151 0.000 2.834 87 T HA 0.596 4.946 4.350 0.000 0.000 0.298 87 T C 0.152 174.867 174.700 0.024 0.000 0.966 87 T CA -0.428 61.733 62.100 0.103 0.000 1.141 87 T CB 1.661 70.586 68.868 0.096 0.000 0.905 87 T HN 0.099 nan 8.240 nan 0.000 0.535 88 A N 2.992 125.760 122.820 -0.087 0.000 2.343 88 A HA 0.622 4.942 4.320 0.000 0.000 0.296 88 A C -0.446 176.863 177.584 -0.460 0.000 1.020 88 A CA -1.122 50.765 52.037 -0.250 0.000 0.579 88 A CB 0.245 19.050 19.000 -0.325 0.000 1.441 88 A HN 0.920 nan 8.150 nan 0.000 0.552 89 T N 0.672 114.899 114.554 -0.546 0.000 2.856 89 T HA 0.719 5.069 4.350 0.000 0.000 0.283 89 T C -1.265 172.983 174.700 -0.753 0.000 1.008 89 T CA 0.058 61.818 62.100 -0.567 0.000 0.997 89 T CB 0.575 69.185 68.868 -0.431 0.000 0.992 89 T HN 0.438 nan 8.240 nan 0.000 0.454 90 F N 1.804 121.656 119.950 -0.162 0.000 2.507 90 F HA 0.652 5.179 4.527 0.000 0.000 0.325 90 F C -0.619 175.171 175.800 -0.016 0.000 1.116 90 F CA -1.381 56.646 58.000 0.044 0.000 0.930 90 F CB 1.252 40.350 39.000 0.163 0.000 1.146 90 F HN 0.443 nan 8.300 nan 0.000 0.447 91 F N 2.048 122.290 119.950 0.486 0.000 2.444 91 F HA 0.504 5.031 4.527 -0.000 0.000 0.342 91 F C 0.135 176.039 175.800 0.174 0.000 1.121 91 F CA -1.259 56.962 58.000 0.368 0.000 0.997 91 F CB 1.169 40.464 39.000 0.491 0.000 1.130 91 F HN 0.524 nan 8.300 nan 0.000 0.454 92 c N 1.598 120.221 118.600 0.038 0.000 2.463 92 c HA 0.934 5.504 4.570 0.000 0.000 0.380 92 c C 0.193 174.097 174.090 -0.311 0.000 1.264 92 c CA -0.812 55.131 56.329 -0.644 0.000 2.161 92 c CB -0.157 41.732 42.510 -1.036 0.000 2.515 92 c HN 0.983 nan 8.230 nan 0.000 0.565 93 A N 3.047 125.570 122.820 -0.494 0.000 2.401 93 A HA 0.795 5.115 4.320 0.000 0.000 0.310 93 A C -0.265 177.064 177.584 -0.425 0.000 1.075 93 A CA -0.759 50.931 52.037 -0.578 0.000 0.746 93 A CB 0.922 19.228 19.000 -1.157 0.000 1.277 93 A HN 1.011 nan 8.150 nan 0.000 0.425 94 R N 1.194 121.498 120.500 -0.327 0.000 2.441 94 R HA 0.452 4.792 4.340 0.000 0.000 0.284 94 R C 0.136 176.319 176.300 -0.194 0.000 1.070 94 R CA 0.179 56.140 56.100 -0.231 0.000 1.047 94 R CB 0.879 30.984 30.300 -0.325 0.000 1.016 94 R HN 0.849 nan 8.270 nan 0.000 0.477 95 G N 2.660 111.458 108.800 -0.002 0.000 2.329 95 G HA2 0.014 3.974 3.960 0.000 0.000 0.309 95 G HA3 0.014 3.974 3.960 0.000 0.000 0.309 95 G C 0.494 175.470 174.900 0.126 0.000 1.110 95 G CA -0.467 44.670 45.100 0.062 0.000 0.923 95 G HN 0.811 nan 8.290 nan 0.000 0.430 96 E N 1.602 121.814 120.200 0.020 0.000 2.097 96 E HA -0.142 4.208 4.350 0.000 0.000 0.196 96 E C 0.677 177.411 176.600 0.225 0.000 1.000 96 E CA 1.525 57.993 56.400 0.112 0.000 0.804 96 E CB 0.231 29.913 29.700 -0.030 0.000 0.740 96 E HN 0.732 nan 8.360 nan 0.000 0.454 97 D N -1.409 119.022 120.400 0.052 0.000 2.689 97 D HA 0.053 4.693 4.640 0.000 0.000 0.255 97 D C -0.196 176.043 176.300 -0.102 0.000 1.113 97 D CA -0.801 53.189 54.000 -0.017 0.000 1.115 97 D CB -0.332 40.431 40.800 -0.063 0.000 1.334 97 D HN -0.091 nan 8.370 nan 0.000 0.621 98 N N -0.514 118.108 118.700 -0.130 0.000 2.452 98 N HA 0.094 4.834 4.740 0.000 0.000 0.266 98 N C -0.365 174.928 175.510 -0.362 0.000 1.209 98 N CA -0.029 52.878 53.050 -0.238 0.000 0.929 98 N CB 0.039 38.499 38.487 -0.045 0.000 1.063 98 N HN 0.403 nan 8.380 nan 0.000 0.472 99 F N 0.586 119.647 119.950 -1.480 0.000 2.441 99 F HA -0.275 4.252 4.527 -0.000 0.000 0.657 99 F C -0.049 174.967 175.800 -1.306 0.000 0.494 99 F CA 0.574 57.664 58.000 -1.516 0.000 1.141 99 F CB -1.058 37.550 39.000 -0.653 0.000 1.932 99 F HN 0.345 nan 8.300 nan 0.000 0.262 100 S N 0.869 116.469 115.700 -0.166 0.000 2.673 100 S HA 0.451 4.921 4.470 0.000 0.000 0.256 100 S C -1.226 173.244 174.600 -0.216 0.000 1.141 100 S CA -0.635 57.372 58.200 -0.322 0.000 1.109 100 S CB 1.600 64.410 63.200 -0.649 0.000 1.101 100 S HN 0.308 nan 8.310 nan 0.000 0.471 101 D N 0.961 121.172 120.400 -0.316 0.000 2.193 101 D HA 0.433 5.073 4.640 0.000 0.000 0.249 101 D C -0.649 175.362 176.300 -0.483 0.000 1.034 101 D CA -0.419 53.287 54.000 -0.489 0.000 0.902 101 D CB 0.051 40.421 40.800 -0.717 0.000 1.182 101 D HN 0.420 nan 8.370 nan 0.000 0.436 102 Y N -1.557 118.758 120.300 0.024 0.000 2.734 102 Y HA -0.144 4.406 4.550 -0.000 0.000 0.086 102 Y C -0.825 175.078 175.900 0.005 0.000 1.850 102 Y CA -0.364 57.744 58.100 0.014 0.000 1.222 102 Y CB -1.906 36.470 38.460 -0.140 0.000 1.866 102 Y HN 0.391 nan 8.280 nan 0.000 0.293 103 W N 1.846 123.172 121.300 0.043 0.000 2.570 103 W HA 0.699 5.359 4.660 0.000 0.000 0.337 103 W C 0.875 177.434 176.519 0.067 0.000 1.067 103 W CA -0.422 56.926 57.345 0.005 0.000 1.229 103 W CB 1.419 30.823 29.460 -0.093 0.000 1.355 103 W HN 0.763 nan 8.180 nan 0.000 0.555 104 G N 0.514 109.519 108.800 0.340 0.000 2.621 104 G HA2 0.198 4.158 3.960 0.000 0.000 0.271 104 G HA3 0.198 4.158 3.960 0.000 0.000 0.271 104 G C 0.634 175.775 174.900 0.403 0.000 1.236 104 G CA -0.439 44.836 45.100 0.291 0.000 0.958 104 G HN 0.660 nan 8.290 nan 0.000 0.512 105 Q N -0.835 119.136 119.800 0.284 0.000 2.226 105 Q HA 0.267 4.607 4.340 0.000 0.000 0.204 105 Q C 1.028 177.199 176.000 0.286 0.000 0.975 105 Q CA 0.718 56.681 55.803 0.266 0.000 0.866 105 Q CB -0.179 28.649 28.738 0.151 0.000 0.915 105 Q HN 1.480 nan 8.270 nan 0.000 0.440 106 G N -0.394 108.510 108.800 0.173 0.000 2.674 106 G HA2 -0.057 3.903 3.960 0.000 0.000 0.686 106 G HA3 -0.057 3.903 3.960 0.000 0.000 0.686 106 G C -0.846 174.007 174.900 -0.078 0.000 1.195 106 G CA -0.380 44.570 45.100 -0.251 0.000 0.776 106 G HN 0.112 nan 8.290 nan 0.000 0.654 107 T N 1.881 116.400 114.554 -0.058 0.000 2.881 107 T HA 0.674 5.024 4.350 0.000 0.000 0.291 107 T C 0.076 174.790 174.700 0.024 0.000 0.990 107 T CA -0.187 61.943 62.100 0.049 0.000 0.976 107 T CB 1.620 70.584 68.868 0.159 0.000 0.970 107 T HN 0.795 nan 8.240 nan 0.000 0.438 108 T N 2.772 117.321 114.554 -0.009 0.000 2.799 108 T HA 0.566 4.916 4.350 0.000 0.000 0.286 108 T C -0.224 174.500 174.700 0.041 0.000 0.973 108 T CA -0.519 61.558 62.100 -0.038 0.000 1.035 108 T CB 1.464 70.298 68.868 -0.057 0.000 0.932 108 T HN 0.334 nan 8.240 nan 0.000 0.469 109 V N 3.314 123.276 119.914 0.079 0.000 2.513 109 V HA 0.564 4.684 4.120 0.000 0.000 0.299 109 V C -0.258 175.896 176.094 0.099 0.000 1.035 109 V CA -0.430 61.952 62.300 0.137 0.000 0.889 109 V CB 2.217 34.208 31.823 0.279 0.000 0.988 109 V HN 1.025 nan 8.190 nan 0.000 0.440 110 T N 5.041 119.650 114.554 0.091 0.000 2.912 110 T HA 0.331 4.681 4.350 0.000 0.000 0.326 110 T C -0.454 174.327 174.700 0.136 0.000 1.080 110 T CA -0.270 61.894 62.100 0.107 0.000 1.000 110 T CB 1.033 69.944 68.868 0.071 0.000 1.008 110 T HN 0.376 nan 8.240 nan 0.000 0.473 111 V N 3.555 123.551 119.914 0.137 0.000 2.415 111 V HA 0.543 4.663 4.120 0.000 0.000 0.267 111 V C 0.500 176.677 176.094 0.139 0.000 1.042 111 V CA 0.045 62.419 62.300 0.124 0.000 1.000 111 V CB 0.532 32.419 31.823 0.107 0.000 1.015 111 V HN 0.884 nan 8.190 nan 0.000 0.478 112 S N 2.876 118.667 115.700 0.151 0.000 2.570 112 S HA 0.269 4.739 4.470 0.000 0.000 0.286 112 S C 0.603 175.269 174.600 0.110 0.000 1.143 112 S CA -0.085 58.207 58.200 0.152 0.000 0.921 112 S CB 1.866 65.246 63.200 0.299 0.000 1.108 112 S HN 0.797 nan 8.310 nan 0.000 0.456 113 S N 2.256 117.976 115.700 0.035 0.000 2.607 113 S HA 0.334 4.804 4.470 0.000 0.000 0.224 113 S C 0.922 175.500 174.600 -0.036 0.000 0.969 113 S CA 0.205 58.409 58.200 0.007 0.000 0.927 113 S CB -0.252 62.941 63.200 -0.012 0.000 0.772 113 S HN 1.014 nan 8.310 nan 0.000 0.533 114 A N 1.762 124.514 122.820 -0.113 0.000 2.386 114 A HA 0.488 4.808 4.320 0.000 0.000 0.248 114 A C 0.219 177.756 177.584 -0.078 0.000 1.082 114 A CA -0.421 51.444 52.037 -0.288 0.000 0.789 114 A CB 0.274 18.714 19.000 -0.933 0.000 1.025 114 A HN 0.405 nan 8.150 nan 0.000 0.490 115 K N 0.556 120.919 120.400 -0.060 0.000 2.098 115 K HA 0.452 4.772 4.320 0.000 0.000 0.258 115 K C -0.262 176.459 176.600 0.202 0.000 0.973 115 K CA -0.297 56.036 56.287 0.076 0.000 0.898 115 K CB 1.226 33.747 32.500 0.035 0.000 1.057 115 K HN 0.631 nan 8.250 nan 0.000 0.447 116 T N 2.162 116.872 114.554 0.260 0.000 2.902 116 T HA 0.089 4.439 4.350 0.000 0.000 0.301 116 T C -0.238 174.622 174.700 0.266 0.000 1.012 116 T CA 0.139 62.433 62.100 0.323 0.000 1.151 116 T CB 0.215 69.208 68.868 0.208 0.000 0.946 116 T HN 0.447 nan 8.240 nan 0.000 0.542 117 T N 2.699 117.461 114.554 0.347 0.000 2.861 117 T HA 0.637 4.987 4.350 0.000 0.000 0.287 117 T C 0.104 175.003 174.700 0.331 0.000 1.003 117 T CA -0.728 61.529 62.100 0.263 0.000 0.977 117 T CB 1.589 70.580 68.868 0.206 0.000 0.996 117 T HN 0.729 nan 8.240 nan 0.000 0.448 118 A N 4.722 127.690 122.820 0.246 0.000 2.351 118 A HA 0.737 5.057 4.320 0.000 0.000 0.257 118 A C -2.167 175.505 177.584 0.147 0.000 1.087 118 A CA -1.335 50.851 52.037 0.248 0.000 0.798 118 A CB -0.101 18.987 19.000 0.147 0.000 1.033 118 A HN 0.563 nan 8.150 nan 0.000 0.488 119 P HA 0.358 nan 4.420 nan 0.000 0.281 119 P C -0.618 176.645 177.300 -0.062 0.000 1.281 119 P CA -0.438 62.669 63.100 0.011 0.000 0.811 119 P CB 1.242 32.856 31.700 -0.143 0.000 1.154 120 S N -0.433 115.185 115.700 -0.136 0.000 2.478 120 S HA 0.447 4.917 4.470 0.000 0.000 0.312 120 S C -0.460 173.811 174.600 -0.549 0.000 1.094 120 S CA -0.545 57.443 58.200 -0.354 0.000 1.081 120 S CB 0.770 63.758 63.200 -0.352 0.000 1.007 120 S HN 0.180 nan 8.310 nan 0.000 0.475 121 V N 4.705 124.280 119.914 -0.565 0.000 2.448 121 V HA 0.494 4.614 4.120 0.000 0.000 0.295 121 V C -1.554 174.306 176.094 -0.391 0.000 1.025 121 V CA -0.626 61.441 62.300 -0.388 0.000 0.859 121 V CB 1.080 32.774 31.823 -0.215 0.000 0.988 121 V HN 0.798 nan 8.190 nan 0.000 0.431 122 Y N 5.726 126.028 120.300 0.004 0.000 2.350 122 Y HA 0.496 5.046 4.550 0.000 0.000 0.338 122 Y C -2.258 173.658 175.900 0.028 0.000 0.961 122 Y CA -3.439 54.673 58.100 0.019 0.000 1.100 122 Y CB 2.076 40.553 38.460 0.028 0.000 1.179 122 Y HN 0.424 nan 8.280 nan 0.000 0.454 123 P HA 0.152 nan 4.420 nan 0.000 0.270 123 P C -0.681 176.702 177.300 0.138 0.000 1.242 123 P CA 0.182 63.374 63.100 0.153 0.000 0.768 123 P CB 0.830 32.613 31.700 0.139 0.000 0.820 124 L N 3.426 124.726 121.223 0.128 0.000 2.360 124 L HA 0.497 4.837 4.340 0.000 0.000 0.265 124 L C 0.734 177.623 176.870 0.031 0.000 1.066 124 L CA -0.654 54.237 54.840 0.086 0.000 0.929 124 L CB 0.786 42.903 42.059 0.096 0.000 1.306 124 L HN 0.336 nan 8.230 nan 0.000 0.434 125 A N 4.885 127.719 122.820 0.024 0.000 2.306 125 A HA 0.821 5.141 4.320 0.000 0.000 0.314 125 A C -2.313 175.279 177.584 0.013 0.000 1.164 125 A CA -1.329 50.693 52.037 -0.025 0.000 0.822 125 A CB 0.444 19.495 19.000 0.086 0.000 1.130 125 A HN 0.350 nan 8.150 nan 0.000 0.496 126 P HA 0.134 nan 4.420 nan 0.000 0.277 126 P C -0.309 177.036 177.300 0.074 0.000 1.240 126 P CA -0.160 62.958 63.100 0.029 0.000 0.798 126 P CB 1.459 33.167 31.700 0.012 0.000 0.979 127 V N 5.122 125.067 119.914 0.053 0.000 2.056 127 V HA 0.045 4.165 4.120 0.000 0.000 0.267 127 V C 1.424 177.549 176.094 0.052 0.000 1.535 127 V CA -0.072 62.260 62.300 0.054 0.000 1.475 127 V CB -1.966 29.879 31.823 0.036 0.000 1.441 127 V HN 1.064 nan 8.190 nan 0.000 0.500 128 C N 2.739 122.083 119.300 0.073 0.000 2.041 128 C HA -0.219 4.241 4.460 0.000 0.000 0.178 128 C C 1.793 176.811 174.990 0.046 0.000 1.028 128 C CA 0.512 59.573 59.018 0.071 0.000 1.653 128 C CB -1.775 26.008 27.740 0.070 0.000 1.640 128 C HN 2.619 nan 8.230 nan 0.000 0.545 129 G N 1.892 110.715 108.800 0.038 0.000 2.415 129 G HA2 0.140 4.100 3.960 0.000 0.000 0.283 129 G HA3 0.140 4.100 3.960 0.000 0.000 0.283 129 G C -0.375 174.541 174.900 0.027 0.000 1.014 129 G CA 1.217 46.334 45.100 0.027 0.000 1.323 129 G HN 1.502 nan 8.290 nan 0.000 0.502 134 T N 0.928 115.489 114.554 0.012 0.000 0.541 134 T HA 0.047 4.397 4.350 0.000 0.000 0.774 134 T C 0.874 175.581 174.700 0.011 0.000 0.992 134 T CA -0.058 62.049 62.100 0.011 0.000 4.077 134 T CB -0.404 68.470 68.868 0.009 0.000 2.303 134 T HN 1.635 nan 8.240 nan 0.000 0.398 135 G N 1.479 110.285 108.800 0.010 0.000 2.178 135 G HA2 0.319 4.279 3.960 0.000 0.000 0.276 135 G HA3 0.319 4.279 3.960 0.000 0.000 0.276 135 G C 0.664 175.571 174.900 0.012 0.000 1.038 135 G CA 0.647 45.753 45.100 0.011 0.000 1.177 135 G HN 1.903 nan 8.290 nan 0.000 0.396 136 S N 0.274 115.984 115.700 0.017 0.000 3.682 136 S HA -0.178 4.292 4.470 0.000 0.000 0.354 136 S C 0.620 175.233 174.600 0.022 0.000 1.034 136 S CA 1.004 59.217 58.200 0.021 0.000 1.084 136 S CB -1.476 61.734 63.200 0.017 0.000 0.903 136 S HN 0.951 nan 8.310 nan 0.000 0.470 137 S N 0.201 115.913 115.700 0.021 0.000 2.538 137 S HA 0.677 5.147 4.470 0.000 0.000 0.288 137 S C -0.477 174.133 174.600 0.017 0.000 1.108 137 S CA -0.598 57.610 58.200 0.013 0.000 0.971 137 S CB 2.369 65.568 63.200 -0.002 0.000 1.041 137 S HN 0.511 nan 8.310 nan 0.000 0.483 138 V N 3.576 123.497 119.914 0.012 0.000 2.448 138 V HA 0.649 4.769 4.120 0.000 0.000 0.295 138 V C -0.458 175.589 176.094 -0.078 0.000 1.025 138 V CA -0.067 62.235 62.300 0.004 0.000 0.859 138 V CB 1.658 33.536 31.823 0.093 0.000 0.988 138 V HN 0.924 nan 8.190 nan 0.000 0.431 139 T N 8.580 123.084 114.554 -0.083 0.000 2.875 139 T HA 0.711 5.061 4.350 0.000 0.000 0.284 139 T C -0.265 174.323 174.700 -0.185 0.000 0.995 139 T CA -0.244 61.782 62.100 -0.122 0.000 1.060 139 T CB 0.984 69.820 68.868 -0.053 0.000 0.967 139 T HN 0.825 nan 8.240 nan 0.000 0.476 140 L N -0.440 120.628 121.223 -0.259 0.000 2.502 140 L HA 1.055 5.395 4.340 0.000 0.000 0.253 140 L C -0.231 176.560 176.870 -0.132 0.000 1.070 140 L CA -1.264 53.419 54.840 -0.262 0.000 0.871 140 L CB 1.762 43.515 42.059 -0.510 0.000 1.487 140 L HN 0.784 nan 8.230 nan 0.000 0.408 141 G N -1.291 107.556 108.800 0.078 0.000 2.663 141 G HA2 0.603 4.563 3.960 0.000 0.000 0.299 141 G HA3 0.603 4.563 3.960 0.000 0.000 0.299 141 G C -2.220 172.935 174.900 0.425 0.000 1.372 141 G CA -0.589 44.703 45.100 0.319 0.000 0.781 141 G HN 0.750 nan 8.290 nan 0.000 0.491 142 c N -0.300 118.505 118.600 0.342 0.000 2.642 142 c HA 0.691 5.261 4.570 0.000 0.000 0.344 142 c C -1.201 172.963 174.090 0.123 0.000 1.110 142 c CA -0.610 55.803 56.329 0.141 0.000 1.298 142 c CB 0.508 42.953 42.510 -0.108 0.000 1.827 142 c HN 0.797 nan 8.230 nan 0.000 0.467 143 L N 6.376 127.667 121.223 0.112 0.000 2.316 143 L HA 0.698 5.038 4.340 0.000 0.000 0.280 143 L C -0.714 176.177 176.870 0.035 0.000 1.006 143 L CA 0.040 54.950 54.840 0.116 0.000 0.836 143 L CB 1.448 43.619 42.059 0.186 0.000 1.221 143 L HN 0.480 nan 8.230 nan 0.000 0.418 144 V N 5.819 125.749 119.914 0.026 0.000 2.304 144 V HA 0.411 4.531 4.120 0.000 0.000 0.269 144 V C 0.275 176.429 176.094 0.099 0.000 1.036 144 V CA -0.596 61.688 62.300 -0.027 0.000 0.840 144 V CB 0.709 32.485 31.823 -0.077 0.000 1.036 144 V HN 0.643 nan 8.190 nan 0.000 0.466 145 K N 2.688 123.108 120.400 0.035 0.000 2.156 145 K HA 0.613 4.933 4.320 0.000 0.000 0.254 145 K C 0.773 177.444 176.600 0.118 0.000 0.950 145 K CA 0.094 56.441 56.287 0.100 0.000 0.849 145 K CB 1.695 34.257 32.500 0.103 0.000 1.100 145 K HN 0.912 nan 8.250 nan 0.000 0.434 146 G N 3.052 111.914 108.800 0.103 0.000 2.353 146 G HA2 -0.251 3.709 3.960 0.000 0.000 0.294 146 G HA3 -0.251 3.709 3.960 0.000 0.000 0.294 146 G C -0.814 174.163 174.900 0.128 0.000 1.077 146 G CA 0.782 45.922 45.100 0.066 0.000 1.098 146 G HN 0.600 nan 8.290 nan 0.000 0.511 147 Y N -2.007 118.330 120.300 0.062 0.000 2.602 147 Y HA 0.894 5.444 4.550 0.000 0.000 0.342 147 Y C -0.694 175.367 175.900 0.268 0.000 1.029 147 Y CA -3.264 54.860 58.100 0.040 0.000 1.080 147 Y CB 1.505 39.789 38.460 -0.294 0.000 1.284 147 Y HN 0.404 nan 8.280 nan 0.000 0.485 148 F N 2.238 122.344 119.950 0.260 0.000 2.628 148 F HA 0.725 5.252 4.527 0.000 0.000 0.309 148 F C -3.051 173.005 175.800 0.426 0.000 1.108 148 F CA -2.388 55.781 58.000 0.281 0.000 0.971 148 F CB 2.564 41.645 39.000 0.135 0.000 1.279 148 F HN 0.391 nan 8.300 nan 0.000 0.441 149 P HA 0.288 nan 4.420 nan 0.000 0.287 149 P C -1.367 175.926 177.300 -0.012 0.000 1.296 149 P CA -0.533 62.210 63.100 -0.595 0.000 0.811 149 P CB 1.007 32.241 31.700 -0.775 0.000 1.211 150 E N 0.436 120.498 120.200 -0.231 0.000 2.277 150 E HA 0.307 4.657 4.350 0.000 0.000 0.274 150 E C -1.861 174.689 176.600 -0.084 0.000 1.022 150 E CA -1.859 54.452 56.400 -0.148 0.000 0.853 150 E CB 0.357 29.661 29.700 -0.660 0.000 1.086 150 E HN 0.363 nan 8.360 nan 0.000 0.397 151 P HA 0.299 nan 4.420 nan 0.000 0.281 151 P C -1.111 176.169 177.300 -0.034 0.000 1.281 151 P CA -0.542 62.536 63.100 -0.037 0.000 0.811 151 P CB 1.318 32.992 31.700 -0.044 0.000 1.154 152 V N -0.301 119.530 119.914 -0.138 0.000 2.925 152 V HA 0.382 4.502 4.120 0.000 0.000 0.311 152 V C -0.428 175.574 176.094 -0.153 0.000 1.104 152 V CA -0.378 61.777 62.300 -0.242 0.000 0.954 152 V CB 2.491 33.948 31.823 -0.610 0.000 1.022 152 V HN 0.652 nan 8.190 nan 0.000 0.427 153 T N 5.820 120.292 114.554 -0.135 0.000 2.788 153 T HA 0.597 4.947 4.350 0.000 0.000 0.296 153 T C -0.427 174.192 174.700 -0.135 0.000 1.009 153 T CA -0.108 61.928 62.100 -0.106 0.000 0.949 153 T CB 0.946 69.768 68.868 -0.078 0.000 0.946 153 T HN 0.439 nan 8.240 nan 0.000 0.453 163 S N -0.232 115.490 115.700 0.036 0.000 3.358 163 S HA -0.249 4.221 4.470 0.000 0.000 0.309 163 S C 1.492 176.108 174.600 0.027 0.000 1.247 163 S CA 1.499 59.710 58.200 0.019 0.000 0.961 163 S CB -1.448 61.764 63.200 0.021 0.000 1.074 163 S HN 1.164 nan 8.310 nan 0.000 0.625 164 G N -0.398 108.430 108.800 0.047 0.000 2.179 164 G HA2 -0.358 3.602 3.960 0.000 0.000 0.260 164 G HA3 -0.358 3.602 3.960 0.000 0.000 0.260 164 G C 0.748 175.677 174.900 0.049 0.000 0.977 164 G CA 0.745 45.874 45.100 0.049 0.000 0.641 164 G HN 1.106 nan 8.290 nan 0.000 0.533 165 S N -0.972 114.760 115.700 0.053 0.000 2.474 165 S HA 0.156 4.626 4.470 0.000 0.000 0.235 165 S C 0.799 175.427 174.600 0.047 0.000 0.997 165 S CA 1.027 59.253 58.200 0.044 0.000 0.949 165 S CB 0.236 63.463 63.200 0.044 0.000 0.766 165 S HN 0.652 nan 8.310 nan 0.000 0.517 166 L N 1.758 123.026 121.223 0.075 0.000 2.276 166 L HA 0.492 4.832 4.340 0.000 0.000 0.286 166 L C 0.270 177.171 176.870 0.051 0.000 1.024 166 L CA 0.021 54.894 54.840 0.054 0.000 0.826 166 L CB 0.903 43.011 42.059 0.082 0.000 1.211 166 L HN -0.091 nan 8.230 nan 0.000 0.422 167 S N 0.787 116.490 115.700 0.005 0.000 2.575 167 S HA 0.227 4.697 4.470 0.000 0.000 0.230 167 S C 0.620 175.188 174.600 -0.055 0.000 1.062 167 S CA -0.142 58.053 58.200 -0.010 0.000 0.913 167 S CB 0.366 63.561 63.200 -0.008 0.000 0.837 167 S HN 0.568 nan 8.310 nan 0.000 0.487 168 S N 1.772 117.432 115.700 -0.067 0.000 2.489 168 S HA 0.630 5.100 4.470 0.000 0.000 0.277 168 S C 0.594 175.111 174.600 -0.138 0.000 1.230 168 S CA 0.180 58.324 58.200 -0.092 0.000 1.053 168 S CB 0.737 63.896 63.200 -0.067 0.000 0.955 168 S HN 0.772 nan 8.310 nan 0.000 0.488 172 H N 1.348 120.356 119.070 -0.104 0.000 3.013 172 H HA 0.527 5.083 4.556 0.000 0.000 0.326 172 H C -0.922 174.233 175.328 -0.289 0.000 0.973 172 H CA -0.305 55.568 56.048 -0.292 0.000 1.369 172 H CB 2.273 31.768 29.762 -0.446 0.000 1.598 172 H HN 0.641 nan 8.280 nan 0.000 0.518 173 T N 4.904 119.381 114.554 -0.128 0.000 2.758 173 T HA 0.330 4.680 4.350 0.000 0.000 0.285 173 T C 0.304 174.907 174.700 -0.162 0.000 0.981 173 T CA -0.496 61.590 62.100 -0.022 0.000 0.965 173 T CB 0.327 69.225 68.868 0.049 0.000 0.927 173 T HN 0.155 nan 8.240 nan 0.000 0.448 174 F N 3.367 123.377 119.950 0.101 0.000 2.382 174 F HA 0.398 4.925 4.527 0.000 0.000 0.331 174 F C -1.673 174.163 175.800 0.062 0.000 1.121 174 F CA -2.322 55.721 58.000 0.072 0.000 1.183 174 F CB -0.032 39.005 39.000 0.061 0.000 1.207 174 F HN 0.334 nan 8.300 nan 0.000 0.555 175 P HA 0.180 nan 4.420 nan 0.000 0.268 175 P C -0.894 176.505 177.300 0.165 0.000 1.205 175 P CA -0.290 62.899 63.100 0.148 0.000 0.771 175 P CB 0.509 32.281 31.700 0.119 0.000 0.858 176 A N 2.584 125.478 122.820 0.124 0.000 2.406 176 A HA 0.429 4.749 4.320 0.000 0.000 0.243 176 A C -0.122 177.593 177.584 0.218 0.000 1.082 176 A CA -0.096 52.036 52.037 0.159 0.000 0.786 176 A CB 0.175 19.201 19.000 0.042 0.000 1.029 176 A HN 0.466 nan 8.150 nan 0.000 0.495 177 V N 2.486 122.556 119.914 0.260 0.000 2.876 177 V HA 0.656 4.776 4.120 0.000 0.000 0.312 177 V C -1.201 174.979 176.094 0.143 0.000 1.085 177 V CA -0.839 61.583 62.300 0.204 0.000 0.945 177 V CB 1.814 33.695 31.823 0.098 0.000 1.017 177 V HN 1.035 nan 8.190 nan 0.000 0.428 178 L N 5.108 126.303 121.223 -0.046 0.000 2.272 178 L HA 0.600 4.940 4.340 0.000 0.000 0.289 178 L C -0.233 176.513 176.870 -0.207 0.000 1.032 178 L CA 0.376 54.971 54.840 -0.408 0.000 0.810 178 L CB 1.382 43.144 42.059 -0.495 0.000 1.205 178 L HN 0.872 nan 8.230 nan 0.000 0.422 179 Q N 4.272 123.950 119.800 -0.203 0.000 2.462 179 Q HA 0.565 4.905 4.340 0.000 0.000 0.247 179 Q C -0.629 175.283 176.000 -0.147 0.000 1.044 179 Q CA -0.217 55.510 55.803 -0.126 0.000 0.803 179 Q CB 0.580 29.266 28.738 -0.086 0.000 1.190 179 Q HN 1.009 nan 8.270 nan 0.000 0.507 184 L N 0.124 121.183 121.223 -0.273 0.000 2.257 184 L HA 0.564 4.904 4.340 0.000 0.000 0.257 184 L C -0.786 175.850 176.870 -0.389 0.000 1.033 184 L CA -0.948 53.744 54.840 -0.246 0.000 0.835 184 L CB 0.481 42.477 42.059 -0.106 0.000 1.398 184 L HN -0.187 nan 8.230 nan 0.000 0.429 185 Y N -1.188 118.905 120.300 -0.345 0.000 2.376 185 Y HA 0.667 5.217 4.550 0.000 0.000 0.325 185 Y C 0.061 175.773 175.900 -0.313 0.000 1.199 185 Y CA -0.425 57.399 58.100 -0.460 0.000 1.206 185 Y CB 2.019 39.919 38.460 -0.934 0.000 1.229 185 Y HN 0.431 nan 8.280 nan 0.000 0.480 186 T N 4.140 118.736 114.554 0.069 0.000 2.879 186 T HA 0.581 4.931 4.350 0.000 0.000 0.290 186 T C -1.519 173.285 174.700 0.173 0.000 0.993 186 T CA -0.595 61.574 62.100 0.115 0.000 0.975 186 T CB 0.907 69.815 68.868 0.066 0.000 0.981 186 T HN 0.515 nan 8.240 nan 0.000 0.439 187 L N 2.926 124.276 121.223 0.212 0.000 2.409 187 L HA 0.898 5.238 4.340 0.000 0.000 0.262 187 L C -0.750 176.222 176.870 0.169 0.000 0.992 187 L CA -0.227 54.734 54.840 0.202 0.000 0.817 187 L CB 2.072 44.269 42.059 0.229 0.000 1.350 187 L HN 0.764 nan 8.230 nan 0.000 0.411 188 S N 1.202 117.033 115.700 0.217 0.000 2.618 188 S HA 0.954 5.424 4.470 0.000 0.000 0.277 188 S C -1.098 173.749 174.600 0.411 0.000 1.138 188 S CA -0.241 58.100 58.200 0.236 0.000 0.844 188 S CB 1.700 64.986 63.200 0.143 0.000 1.127 188 S HN 0.958 nan 8.310 nan 0.000 0.474 189 S N 0.053 116.002 115.700 0.415 0.000 2.546 189 S HA 0.750 5.220 4.470 0.000 0.000 0.272 189 S C -0.599 174.330 174.600 0.548 0.000 1.140 189 S CA -0.682 57.820 58.200 0.503 0.000 0.920 189 S CB 1.122 64.584 63.200 0.437 0.000 1.083 189 S HN 1.432 nan 8.310 nan 0.000 0.476 190 S N 1.211 117.165 115.700 0.424 0.000 2.608 190 S HA 0.857 5.327 4.470 0.000 0.000 0.291 190 S C -0.495 174.057 174.600 -0.080 0.000 1.146 190 S CA -0.847 57.476 58.200 0.205 0.000 1.043 190 S CB 1.550 64.897 63.200 0.245 0.000 1.037 190 S HN 1.459 nan 8.310 nan 0.000 0.520 191 V N 1.284 120.956 119.914 -0.403 0.000 2.760 191 V HA 0.656 4.776 4.120 0.000 0.000 0.309 191 V C -1.012 174.843 176.094 -0.399 0.000 1.077 191 V CA -0.245 61.692 62.300 -0.606 0.000 0.910 191 V CB 2.433 33.439 31.823 -1.362 0.000 1.008 191 V HN 1.128 nan 8.190 nan 0.000 0.424 192 T N 5.944 120.334 114.554 -0.274 0.000 2.786 192 T HA 0.654 5.004 4.350 0.000 0.000 0.283 192 T C -0.375 174.229 174.700 -0.160 0.000 0.992 192 T CA -0.253 61.741 62.100 -0.178 0.000 0.954 192 T CB 1.218 70.026 68.868 -0.100 0.000 0.934 192 T HN 0.938 nan 8.240 nan 0.000 0.440 193 V N 1.039 120.875 119.914 -0.130 0.000 3.181 193 V HA 0.899 5.019 4.120 0.000 0.000 0.314 193 V C 0.419 176.506 176.094 -0.013 0.000 1.173 193 V CA -1.180 61.079 62.300 -0.069 0.000 1.052 193 V CB 1.347 33.144 31.823 -0.042 0.000 1.123 193 V HN 0.852 nan 8.190 nan 0.000 0.454 194 T N -1.546 113.017 114.554 0.015 0.000 2.874 194 T HA 0.328 4.678 4.350 0.000 0.000 0.281 194 T C 1.059 175.796 174.700 0.063 0.000 0.994 194 T CA 0.217 62.333 62.100 0.027 0.000 1.015 194 T CB 1.069 69.949 68.868 0.020 0.000 1.028 194 T HN 0.876 nan 8.240 nan 0.000 0.523 195 S N 0.718 116.455 115.700 0.061 0.000 2.442 195 S HA -0.011 4.459 4.470 0.000 0.000 0.236 195 S C 1.203 175.839 174.600 0.060 0.000 1.007 195 S CA 0.265 58.512 58.200 0.078 0.000 0.965 195 S CB -0.437 62.796 63.200 0.054 0.000 0.773 195 S HN 0.739 nan 8.310 nan 0.000 0.504 199 W N 2.314 123.608 121.300 -0.009 0.000 3.138 199 W HA 0.690 5.350 4.660 -0.000 0.000 0.331 199 W C -3.328 173.192 176.519 0.001 0.000 1.166 199 W CA -1.713 55.631 57.345 -0.002 0.000 1.212 199 W CB 1.628 31.083 29.460 -0.009 0.000 1.399 199 W HN -0.167 nan 8.180 nan 0.000 0.514 203 Q N 1.801 121.609 119.800 0.014 0.000 2.214 203 Q HA 0.604 4.944 4.340 0.000 0.000 0.251 203 Q C -0.909 175.181 176.000 0.151 0.000 0.936 203 Q CA -0.081 55.765 55.803 0.072 0.000 0.894 203 Q CB 1.632 30.423 28.738 0.088 0.000 1.252 203 Q HN 0.352 nan 8.270 nan 0.000 0.448 204 S N 2.272 118.054 115.700 0.137 0.000 2.423 204 S HA 0.193 4.663 4.470 0.000 0.000 0.302 204 S C 0.263 174.998 174.600 0.225 0.000 1.143 204 S CA -0.424 57.886 58.200 0.183 0.000 1.080 204 S CB -0.165 63.106 63.200 0.118 0.000 1.081 204 S HN 0.287 nan 8.310 nan 0.000 0.522 205 I N 3.907 124.668 120.570 0.317 0.000 2.352 205 I HA 0.297 4.468 4.170 0.000 0.000 0.290 205 I C 0.959 177.244 176.117 0.280 0.000 1.036 205 I CA 0.143 61.595 61.300 0.252 0.000 1.336 205 I CB 0.023 38.092 38.000 0.116 0.000 1.407 205 I HN 0.390 nan 8.210 nan 0.000 0.497 209 N N 3.601 122.118 118.700 -0.305 0.000 2.457 209 N HA 0.589 5.329 4.740 0.000 0.000 0.250 209 N C -0.720 174.669 175.510 -0.202 0.000 0.982 209 N CA -0.378 52.561 53.050 -0.185 0.000 0.941 209 N CB 1.877 40.295 38.487 -0.115 0.000 1.120 209 N HN 0.522 nan 8.380 nan 0.000 0.505 210 V N 1.382 121.188 119.914 -0.180 0.000 2.334 210 V HA 0.700 4.820 4.120 0.000 0.000 0.281 210 V C -0.164 175.850 176.094 -0.133 0.000 1.016 210 V CA -0.916 61.276 62.300 -0.180 0.000 0.832 210 V CB 1.033 32.731 31.823 -0.208 0.000 0.999 210 V HN 0.750 nan 8.190 nan 0.000 0.439 211 A N 3.765 126.515 122.820 -0.118 0.000 2.260 211 A HA 0.578 4.898 4.320 0.000 0.000 0.314 211 A C -0.355 177.195 177.584 -0.057 0.000 1.257 211 A CA -0.431 51.560 52.037 -0.078 0.000 0.871 211 A CB 0.217 19.177 19.000 -0.067 0.000 1.166 211 A HN 0.980 nan 8.150 nan 0.000 0.522 212 H N 5.897 124.870 119.070 -0.161 0.000 2.691 212 H HA 0.302 4.858 4.556 0.000 0.000 0.281 212 H C -2.027 173.241 175.328 -0.101 0.000 1.121 212 H CA -2.164 53.777 56.048 -0.178 0.000 1.254 212 H CB 1.684 31.331 29.762 -0.192 0.000 1.390 212 H HN 0.484 nan 8.280 nan 0.000 0.491 213 P HA -0.061 nan 4.420 nan 0.000 0.225 213 P C 1.212 178.343 177.300 -0.281 0.000 1.156 213 P CA 0.763 63.750 63.100 -0.187 0.000 0.787 213 P CB 0.314 31.948 31.700 -0.109 0.000 0.802 214 A N 1.181 123.690 122.820 -0.518 0.000 1.969 214 A HA -0.105 4.215 4.320 0.000 0.000 0.218 214 A C 2.148 179.536 177.584 -0.327 0.000 1.169 214 A CA 2.123 53.914 52.037 -0.409 0.000 0.635 214 A CB -1.135 17.612 19.000 -0.421 0.000 0.810 214 A HN 0.398 nan 8.150 nan 0.000 0.445 215 S N -2.229 113.210 115.700 -0.435 0.000 2.578 215 S HA 0.310 4.780 4.470 0.000 0.000 0.231 215 S C 0.412 174.967 174.600 -0.076 0.000 0.994 215 S CA 0.614 58.734 58.200 -0.132 0.000 0.956 215 S CB -0.190 63.033 63.200 0.037 0.000 0.870 215 S HN 0.764 nan 8.310 nan 0.000 0.494 216 S N 1.286 116.918 115.700 -0.114 0.000 3.711 216 S HA -0.123 4.347 4.470 0.000 0.000 0.374 216 S C 0.017 174.597 174.600 -0.033 0.000 0.969 216 S CA 0.861 59.022 58.200 -0.065 0.000 1.198 216 S CB -2.354 60.819 63.200 -0.045 0.000 0.903 216 S HN 0.788 nan 8.310 nan 0.000 0.493 217 T N 1.475 116.014 114.554 -0.025 0.000 2.859 217 T HA 0.713 5.063 4.350 0.000 0.000 0.281 217 T C -0.170 174.515 174.700 -0.025 0.000 1.005 217 T CA -0.780 61.318 62.100 -0.004 0.000 1.025 217 T CB 1.678 70.571 68.868 0.042 0.000 0.977 217 T HN 0.224 nan 8.240 nan 0.000 0.458 218 K N 1.608 121.988 120.400 -0.033 0.000 2.616 218 K HA 0.591 4.911 4.320 0.000 0.000 0.255 218 K C -1.550 175.022 176.600 -0.046 0.000 0.995 218 K CA -0.416 55.843 56.287 -0.046 0.000 0.860 218 K CB 1.894 34.371 32.500 -0.039 0.000 1.264 218 K HN 0.392 nan 8.250 nan 0.000 0.451 219 V N 1.542 121.418 119.914 -0.065 0.000 2.914 219 V HA 0.531 4.651 4.120 0.000 0.000 0.314 219 V C -1.166 174.884 176.094 -0.073 0.000 1.084 219 V CA -0.826 61.436 62.300 -0.063 0.000 0.963 219 V CB 2.391 34.165 31.823 -0.082 0.000 1.025 219 V HN 0.671 nan 8.190 nan 0.000 0.432 220 D N 2.281 122.649 120.400 -0.052 0.000 2.473 220 D HA 0.433 5.073 4.640 0.000 0.000 0.253 220 D C -0.696 175.588 176.300 -0.027 0.000 1.233 220 D CA -0.423 53.549 54.000 -0.046 0.000 0.908 220 D CB 1.149 41.936 40.800 -0.022 0.000 1.170 220 D HN 0.156 nan 8.370 nan 0.000 0.558 221 K N 2.118 122.494 120.400 -0.040 0.000 2.339 221 K HA 0.338 4.658 4.320 0.000 0.000 0.264 221 K C -0.215 176.411 176.600 0.044 0.000 0.986 221 K CA -0.583 55.707 56.287 0.005 0.000 0.866 221 K CB 1.680 34.178 32.500 -0.002 0.000 1.103 221 K HN 0.266 nan 8.250 nan 0.000 0.441 222 K N 2.767 123.217 120.400 0.082 0.000 2.322 222 K HA 0.191 4.511 4.320 0.000 0.000 0.283 222 K C -0.054 176.647 176.600 0.169 0.000 1.042 222 K CA -0.613 55.754 56.287 0.134 0.000 0.958 222 K CB 0.551 33.129 32.500 0.130 0.000 0.984 222 K HN 0.309 nan 8.250 nan 0.000 0.473 223 I N 3.911 124.614 120.570 0.221 0.000 2.294 223 I HA 0.005 4.175 4.170 0.000 0.000 0.295 223 I C 0.667 177.015 176.117 0.385 0.000 1.098 223 I CA 0.270 61.701 61.300 0.219 0.000 1.277 223 I CB 0.439 38.498 38.000 0.099 0.000 1.434 223 I HN 0.505 nan 8.210 nan 0.000 0.498 224 E N 8.770 129.154 120.200 0.307 0.000 2.398 224 E HA 0.111 4.461 4.350 0.000 0.000 0.263 224 E C -1.368 175.483 176.600 0.417 0.000 1.046 224 E CA -1.284 55.293 56.400 0.294 0.000 0.908 224 E CB 0.989 30.793 29.700 0.173 0.000 0.963 224 E HN 0.323 nan 8.360 nan 0.000 0.431 225 P HA -0.229 nan 4.420 nan 0.000 0.218 225 P C -0.177 177.286 177.300 0.272 0.000 1.148 225 P CA 1.158 64.397 63.100 0.233 0.000 0.822 225 P CB -0.335 31.255 31.700 -0.184 0.000 0.784 226 R N -0.139 120.461 120.500 0.167 0.000 2.053 226 R HA -0.080 4.260 4.340 0.000 0.000 0.197 226 R C 0.319 176.684 176.300 0.110 0.000 0.634 226 R CA 0.693 56.865 56.100 0.120 0.000 0.415 226 R CB -2.501 27.869 30.300 0.115 0.000 1.415 226 R HN 0.310 nan 8.270 nan 0.000 0.550 227 G N 0.000 108.854 108.800 0.089 0.000 5.446 227 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 227 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 227 G CA 0.000 45.145 45.100 0.075 0.000 0.502 227 G HN 0.000 nan 8.290 nan 0.000 0.925