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 2viq_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RSVTYVcGGS LISPcWVISA THcFPKEDYI DATA SEQUENCE VYLGRSRLNS NTQGEMKFEV ENLILHKDYS ALAHHNDIAL LKIRRcAQPS DATA SEQUENCE RTIQTISLPS MYNDPQFGTS cEITGFGKEN STDYLYPEQL KMTVVKLISH DATA SEQUENCE REcQHYYGSE VTTKMLcAAQ WKTDScQGDS GGPLVcSLQG RMTLTGIVSW DATA SEQUENCE GRXGcALDKP GVYTRVSHFL PWIRSHTKEE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.088 176.117 -0.049 0.000 1.063 16 I CA 0.000 61.272 61.300 -0.046 0.000 1.566 16 I CB 0.000 37.939 38.000 -0.102 0.000 1.214 17 I N 5.022 125.580 120.570 -0.019 0.000 2.441 17 I HA 0.499 4.666 4.170 -0.005 0.000 0.287 17 I C 1.242 177.330 176.117 -0.048 0.000 1.049 17 I CA 0.760 62.048 61.300 -0.021 0.000 1.381 17 I CB 0.162 38.171 38.000 0.015 0.000 1.409 17 I HN 0.901 nan 8.210 nan 0.000 0.523 18 G N 4.601 113.357 108.800 -0.074 0.000 2.598 18 G HA2 0.168 4.125 3.960 -0.005 0.000 0.244 18 G HA3 0.168 4.125 3.960 -0.005 0.000 0.244 18 G C 0.322 175.136 174.900 -0.143 0.000 1.302 18 G CA 0.113 45.157 45.100 -0.092 0.000 0.903 18 G HN 1.716 nan 8.290 nan 0.000 0.575 19 G N -1.706 107.018 108.800 -0.126 0.000 2.598 19 G HA2 0.284 4.242 3.960 -0.005 0.000 0.244 19 G HA3 0.284 4.242 3.960 -0.005 0.000 0.244 19 G C -0.320 174.461 174.900 -0.198 0.000 1.302 19 G CA 1.011 46.025 45.100 -0.142 0.000 0.903 19 G HN 1.694 nan 8.290 nan 0.000 0.575 20 E N -0.998 119.078 120.200 -0.208 0.000 2.367 20 E HA 0.583 4.930 4.350 -0.005 0.000 0.273 20 E C -0.437 176.015 176.600 -0.248 0.000 0.903 20 E CA -0.757 55.508 56.400 -0.226 0.000 0.764 20 E CB 1.414 31.055 29.700 -0.099 0.000 1.252 20 E HN 0.343 nan 8.360 nan 0.000 0.446 21 F N 0.620 120.521 119.950 -0.081 0.000 2.545 21 F HA 0.206 4.733 4.527 -0.001 0.000 0.348 21 F C 1.434 177.166 175.800 -0.112 0.000 1.163 21 F CA 0.884 58.821 58.000 -0.104 0.000 1.331 21 F CB 0.778 39.734 39.000 -0.074 0.000 1.138 21 F HN 0.185 nan 8.300 nan 0.000 0.602 22 T N -0.126 114.469 114.554 0.069 0.000 2.762 22 T HA 0.569 4.916 4.350 -0.005 0.000 0.301 22 T C -0.892 173.767 174.700 -0.068 0.000 1.299 22 T CA -0.542 61.533 62.100 -0.042 0.000 1.005 22 T CB 1.445 70.240 68.868 -0.123 0.000 1.377 22 T HN 0.781 nan 8.240 nan 0.000 0.504 23 T N -0.005 114.497 114.554 -0.086 0.000 2.916 23 T HA 0.528 4.875 4.350 -0.005 0.000 0.292 23 T C 1.075 175.709 174.700 -0.110 0.000 1.055 23 T CA -0.686 61.367 62.100 -0.079 0.000 1.009 23 T CB 1.262 70.104 68.868 -0.044 0.000 1.118 23 T HN 0.416 nan 8.240 nan 0.000 0.497 24 I N 1.367 121.891 120.570 -0.077 0.000 2.530 24 I HA -0.101 4.067 4.170 -0.005 0.000 0.257 24 I C 2.348 178.390 176.117 -0.125 0.000 1.179 24 I CA 1.569 62.818 61.300 -0.086 0.000 1.440 24 I CB -0.542 37.468 38.000 0.017 0.000 1.087 24 I HN 0.907 nan 8.210 nan 0.000 0.440 25 E N -0.933 119.214 120.200 -0.088 0.000 2.338 25 E HA -0.191 4.156 4.350 -0.005 0.000 0.197 25 E C 1.245 177.771 176.600 -0.124 0.000 1.007 25 E CA 1.007 57.358 56.400 -0.081 0.000 0.849 25 E CB -0.418 29.258 29.700 -0.039 0.000 0.774 25 E HN 0.459 nan 8.360 nan 0.000 0.506 26 N N 0.498 119.103 118.700 -0.158 0.000 2.373 26 N HA 0.007 4.744 4.740 -0.005 0.000 0.181 26 N C 0.027 175.332 175.510 -0.342 0.000 1.082 26 N CA 0.495 53.442 53.050 -0.171 0.000 0.885 26 N CB 0.696 39.112 38.487 -0.118 0.000 0.977 26 N HN 0.219 nan 8.380 nan 0.000 0.462 27 Q N -0.253 119.236 119.800 -0.518 0.000 2.632 27 Q HA 0.227 4.564 4.340 -0.005 0.000 0.352 27 Q C -2.106 173.279 176.000 -1.024 0.000 0.821 27 Q CA -1.092 54.121 55.803 -0.984 0.000 1.060 27 Q CB 1.491 29.894 28.738 -0.557 0.000 1.429 27 Q HN 0.172 nan 8.270 nan 0.000 0.391 28 P HA -0.157 nan 4.420 nan 0.000 0.219 28 P C 0.879 178.099 177.300 -0.133 0.000 1.146 28 P CA 1.234 64.144 63.100 -0.318 0.000 0.808 28 P CB -0.208 31.423 31.700 -0.115 0.000 0.779 29 W N -1.420 119.953 121.300 0.121 0.000 2.800 29 W HA 0.215 4.874 4.660 -0.002 0.000 0.249 29 W C 0.701 177.301 176.519 0.134 0.000 1.294 29 W CA -0.910 56.498 57.345 0.105 0.000 1.402 29 W CB -1.834 27.677 29.460 0.085 0.000 1.126 29 W HN -0.254 nan 8.180 nan 0.000 0.652 30 F N 2.924 122.743 119.950 -0.218 0.000 2.578 30 F HA 0.357 4.881 4.527 -0.006 0.000 0.381 30 F C 0.474 176.340 175.800 0.110 0.000 1.069 30 F CA -0.480 57.520 58.000 -0.000 0.000 1.231 30 F CB 0.454 39.385 39.000 -0.114 0.000 1.086 30 F HN -0.003 nan 8.300 nan 0.000 0.564 31 A N 5.459 127.884 122.820 -0.660 0.000 2.317 31 A HA 0.796 5.113 4.320 -0.005 0.000 0.327 31 A C -0.899 176.336 177.584 -0.582 0.000 1.178 31 A CA -0.343 51.456 52.037 -0.395 0.000 0.817 31 A CB 0.772 19.670 19.000 -0.169 0.000 1.189 31 A HN 1.124 nan 8.150 nan 0.000 0.489 32 A N 2.983 125.821 122.820 0.029 0.000 2.249 32 A HA 0.660 4.977 4.320 -0.005 0.000 0.314 32 A C -0.447 177.336 177.584 0.332 0.000 1.290 32 A CA -0.305 51.945 52.037 0.355 0.000 0.893 32 A CB -0.134 19.281 19.000 0.691 0.000 1.165 32 A HN 0.715 nan 8.150 nan 0.000 0.530 33 I N 3.049 123.616 120.570 -0.005 0.000 2.362 33 I HA 0.397 4.565 4.170 -0.005 0.000 0.289 33 I C -0.936 175.077 176.117 -0.173 0.000 0.994 33 I CA -0.361 60.960 61.300 0.036 0.000 1.158 33 I CB 0.937 38.954 38.000 0.028 0.000 1.315 33 I HN 0.665 nan 8.210 nan 0.000 0.451 34 Y N 4.448 124.847 120.300 0.165 0.000 2.598 34 Y HA 0.650 5.198 4.550 -0.004 0.000 0.340 34 Y C 0.033 176.048 175.900 0.193 0.000 1.038 34 Y CA -1.032 57.160 58.100 0.153 0.000 1.100 34 Y CB 1.910 40.495 38.460 0.208 0.000 1.281 34 Y HN 0.443 nan 8.280 nan 0.000 0.488 35 R N 1.488 122.141 120.500 0.256 0.000 2.534 35 R HA 0.495 4.832 4.340 -0.005 0.000 0.301 35 R C -1.176 175.132 176.300 0.014 0.000 0.961 35 R CA -0.918 55.179 56.100 -0.004 0.000 0.871 35 R CB 1.131 31.369 30.300 -0.103 0.000 1.170 35 R HN 0.814 nan 8.270 nan 0.000 0.446 36 R N 2.610 123.077 120.500 -0.056 0.000 2.459 36 R HA 0.312 4.649 4.340 -0.005 0.000 0.281 36 R C -0.400 175.871 176.300 -0.047 0.000 1.050 36 R CA -0.338 55.746 56.100 -0.026 0.000 1.055 36 R CB 0.982 31.267 30.300 -0.025 0.000 1.045 36 R HN 0.841 nan 8.270 nan 0.000 0.495 37 S N 0.167 115.875 115.700 0.013 0.000 4.095 37 S HA -0.177 4.291 4.470 -0.005 0.000 0.686 37 S C 0.093 174.716 174.600 0.038 0.000 1.195 37 S CA -0.059 58.156 58.200 0.025 0.000 0.913 37 S CB -0.299 62.919 63.200 0.029 0.000 1.471 37 S HN 0.462 nan 8.310 nan 0.000 0.343 38 V N 4.243 124.192 119.914 0.059 0.000 2.448 38 V HA 0.728 4.845 4.120 -0.005 0.000 0.295 38 V C 0.728 176.932 176.094 0.183 0.000 1.025 38 V CA -0.044 62.320 62.300 0.107 0.000 0.859 38 V CB 1.650 33.520 31.823 0.078 0.000 0.988 38 V HN 1.284 nan 8.190 nan 0.000 0.431 39 T N 1.615 116.298 114.554 0.215 0.000 2.918 39 T HA 0.581 4.928 4.350 -0.005 0.000 0.286 39 T C -0.668 174.235 174.700 0.339 0.000 1.026 39 T CA -0.611 61.642 62.100 0.255 0.000 1.031 39 T CB 1.315 70.281 68.868 0.163 0.000 1.046 39 T HN 0.428 nan 8.240 nan 0.000 0.479 40 Y N 2.482 122.885 120.300 0.171 0.000 2.442 40 Y HA 0.361 4.908 4.550 -0.004 0.000 0.330 40 Y C 0.770 176.691 175.900 0.034 0.000 1.129 40 Y CA -0.079 57.950 58.100 -0.118 0.000 1.365 40 Y CB 0.476 38.817 38.460 -0.198 0.000 1.233 40 Y HN 0.531 nan 8.280 nan 0.000 0.529 41 V N 3.796 123.321 119.914 -0.648 0.000 2.484 41 V HA 0.060 4.177 4.120 -0.005 0.000 0.236 41 V C 0.248 175.995 176.094 -0.579 0.000 1.062 41 V CA 0.644 62.711 62.300 -0.389 0.000 1.081 41 V CB 0.184 31.926 31.823 -0.136 0.000 0.751 41 V HN 0.846 nan 8.190 nan 0.000 0.484 42 c N -1.810 116.241 118.600 -0.916 0.000 3.231 42 c HA 0.620 5.188 4.570 -0.005 0.000 0.343 42 c C 0.431 174.344 174.090 -0.295 0.000 1.349 42 c CA -0.716 55.335 56.329 -0.463 0.000 1.209 42 c CB 0.813 43.066 42.510 -0.430 0.000 1.475 42 c HN 0.578 nan 8.230 nan 0.000 0.460 43 G N -0.100 108.724 108.800 0.040 0.000 2.522 43 G HA2 0.746 4.703 3.960 -0.005 0.000 0.304 43 G HA3 0.746 4.703 3.960 -0.005 0.000 0.304 43 G C -0.145 174.698 174.900 -0.094 0.000 1.210 43 G CA 0.377 45.507 45.100 0.050 0.000 0.960 43 G HN 1.406 nan 8.290 nan 0.000 0.497 44 G N -1.702 106.943 108.800 -0.258 0.000 2.721 44 G HA2 0.577 4.535 3.960 -0.005 0.000 0.296 44 G HA3 0.577 4.535 3.960 -0.005 0.000 0.296 44 G C -1.351 173.497 174.900 -0.087 0.000 1.383 44 G CA -0.349 44.688 45.100 -0.105 0.000 0.788 44 G HN 0.892 nan 8.290 nan 0.000 0.500 45 S N -0.754 114.971 115.700 0.042 0.000 2.575 45 S HA 0.431 4.898 4.470 -0.005 0.000 0.278 45 S C -1.090 173.588 174.600 0.130 0.000 1.139 45 S CA -0.466 57.832 58.200 0.163 0.000 0.954 45 S CB 1.750 65.070 63.200 0.200 0.000 1.054 45 S HN 0.711 nan 8.310 nan 0.000 0.483 46 L N 4.934 126.258 121.223 0.169 0.000 2.385 46 L HA 0.421 4.759 4.340 -0.005 0.000 0.281 46 L C 0.726 177.670 176.870 0.124 0.000 1.106 46 L CA 0.232 55.143 54.840 0.117 0.000 0.856 46 L CB 0.017 42.138 42.059 0.103 0.000 1.186 46 L HN 0.822 nan 8.230 nan 0.000 0.453 47 I N 1.044 121.676 120.570 0.104 0.000 3.854 47 I HA 0.344 4.512 4.170 -0.005 0.000 0.312 47 I C 0.484 176.652 176.117 0.086 0.000 1.273 47 I CA 0.282 61.628 61.300 0.077 0.000 1.298 47 I CB 0.017 38.054 38.000 0.062 0.000 1.071 47 I HN 0.606 nan 8.210 nan 0.000 0.428 48 S N -0.624 115.150 115.700 0.123 0.000 2.636 48 S HA 0.499 4.966 4.470 -0.005 0.000 0.268 48 S C -2.568 172.084 174.600 0.087 0.000 1.159 48 S CA -0.824 57.446 58.200 0.117 0.000 0.815 48 S CB 1.247 64.545 63.200 0.162 0.000 1.130 48 S HN -0.236 nan 8.310 nan 0.000 0.471 49 P HA 0.117 nan 4.420 nan 0.000 0.220 49 P C 0.789 178.021 177.300 -0.112 0.000 1.148 49 P CA 0.993 64.083 63.100 -0.016 0.000 0.803 49 P CB -0.186 31.520 31.700 0.009 0.000 0.782 50 c N -4.418 114.116 118.600 -0.111 0.000 2.906 50 c HA 0.236 4.804 4.570 -0.005 0.000 0.274 50 c C 0.353 174.101 174.090 -0.571 0.000 1.257 50 c CA -0.528 55.587 56.329 -0.357 0.000 1.695 50 c CB -1.553 40.712 42.510 -0.408 0.000 1.958 50 c HN 0.201 nan 8.230 nan 0.000 0.619 51 W N -0.060 121.177 121.300 -0.106 0.000 2.683 51 W HA 0.608 5.265 4.660 -0.004 0.000 0.329 51 W C -0.862 175.605 176.519 -0.088 0.000 1.037 51 W CA -0.496 56.794 57.345 -0.091 0.000 1.232 51 W CB 1.104 30.528 29.460 -0.061 0.000 1.390 51 W HN -0.346 nan 8.180 nan 0.000 0.465 52 V N 5.403 125.411 119.914 0.157 0.000 2.495 52 V HA 0.462 4.579 4.120 -0.005 0.000 0.298 52 V C -0.417 175.750 176.094 0.121 0.000 1.031 52 V CA -1.110 61.237 62.300 0.078 0.000 0.871 52 V CB 1.776 33.582 31.823 -0.028 0.000 0.988 52 V HN 0.502 nan 8.190 nan 0.000 0.432 53 I N 3.668 124.300 120.570 0.103 0.000 2.412 53 I HA 0.698 4.866 4.170 -0.005 0.000 0.296 53 I C 0.167 176.331 176.117 0.078 0.000 0.987 53 I CA 0.657 62.019 61.300 0.104 0.000 1.180 53 I CB 1.762 39.824 38.000 0.103 0.000 1.340 53 I HN 0.772 nan 8.210 nan 0.000 0.455 54 S N 4.603 120.353 115.700 0.084 0.000 3.341 54 S HA 0.864 5.332 4.470 -0.005 0.000 0.326 54 S C -1.404 173.208 174.600 0.020 0.000 1.178 54 S CA -0.196 58.048 58.200 0.074 0.000 1.002 54 S CB 1.290 64.601 63.200 0.186 0.000 1.385 54 S HN 0.780 nan 8.310 nan 0.000 0.710 55 A N 0.692 123.472 122.820 -0.067 0.000 2.342 55 A HA 0.626 4.943 4.320 -0.005 0.000 0.323 55 A C 0.700 178.115 177.584 -0.281 0.000 1.125 55 A CA -0.237 51.665 52.037 -0.225 0.000 0.785 55 A CB 0.981 19.747 19.000 -0.389 0.000 1.221 55 A HN 0.687 nan 8.150 nan 0.000 0.463 56 T N 0.886 115.295 114.554 -0.241 0.000 2.788 56 T HA -0.149 4.199 4.350 -0.005 0.000 0.268 56 T C 1.724 176.065 174.700 -0.599 0.000 1.044 56 T CA 2.033 63.953 62.100 -0.300 0.000 1.139 56 T CB -0.509 68.154 68.868 -0.341 0.000 0.867 56 T HN 0.883 nan 8.240 nan 0.000 0.454 57 H N -0.492 118.160 119.070 -0.696 0.000 2.518 57 H HA -0.043 4.510 4.556 -0.005 0.000 0.292 57 H C 1.973 177.008 175.328 -0.489 0.000 1.068 57 H CA 1.074 56.733 56.048 -0.649 0.000 1.275 57 H CB -0.905 28.371 29.762 -0.810 0.000 1.375 57 H HN 0.378 nan 8.280 nan 0.000 0.563 58 c N 0.562 118.570 118.600 -0.986 0.000 2.432 58 c HA 0.073 4.640 4.570 -0.005 0.000 0.280 58 c C 0.799 174.309 174.090 -0.967 0.000 1.353 58 c CA 0.163 55.826 56.329 -1.110 0.000 1.766 58 c CB -1.032 40.458 42.510 -1.700 0.000 1.924 58 c HN 0.359 nan 8.230 nan 0.000 0.509 59 F N 0.303 120.121 119.950 -0.219 0.000 2.613 59 F HA 0.565 5.089 4.527 -0.005 0.000 0.342 59 F C -1.455 174.308 175.800 -0.063 0.000 1.066 59 F CA -1.683 56.244 58.000 -0.123 0.000 1.002 59 F CB -0.054 38.790 39.000 -0.261 0.000 1.319 59 F HN -0.176 nan 8.300 nan 0.000 0.495 60 P HA 0.182 nan 4.420 nan 0.000 0.411 60 P C -0.500 176.908 177.300 0.179 0.000 1.293 60 P CA -0.064 63.148 63.100 0.186 0.000 1.635 60 P CB 1.245 33.014 31.700 0.115 0.000 1.656 61 K N 1.159 121.675 120.400 0.193 0.000 2.583 61 K HA 0.096 4.413 4.320 -0.005 0.000 0.266 61 K C 0.655 177.370 176.600 0.192 0.000 1.037 61 K CA -0.008 56.359 56.287 0.133 0.000 0.996 61 K CB 0.452 32.993 32.500 0.069 0.000 1.307 61 K HN -0.383 nan 8.250 nan 0.000 0.502 62 E N -0.282 119.963 120.200 0.076 0.000 3.428 62 E HA -0.294 4.054 4.350 -0.005 0.000 0.253 62 E C 0.531 177.124 176.600 -0.012 0.000 0.732 62 E CA 2.144 58.562 56.400 0.029 0.000 0.830 62 E CB -0.754 28.951 29.700 0.008 0.000 1.437 62 E HN 0.534 nan 8.360 nan 0.000 0.448 63 D N -1.315 119.034 120.400 -0.085 0.000 2.363 63 D HA -0.016 4.621 4.640 -0.005 0.000 0.220 63 D C 0.045 176.129 176.300 -0.361 0.000 0.994 63 D CA 0.642 54.480 54.000 -0.270 0.000 0.890 63 D CB 0.026 40.568 40.800 -0.430 0.000 0.906 63 D HN 0.328 nan 8.370 nan 0.000 0.530 64 Y N -0.212 120.114 120.300 0.044 0.000 2.387 64 Y HA 0.496 5.043 4.550 -0.005 0.000 0.330 64 Y C 0.420 176.357 175.900 0.061 0.000 1.133 64 Y CA -0.822 57.319 58.100 0.069 0.000 1.152 64 Y CB 1.554 40.040 38.460 0.044 0.000 1.215 64 Y HN -0.336 nan 8.280 nan 0.000 0.466 65 I N 2.582 123.321 120.570 0.281 0.000 2.509 65 I HA 0.474 4.641 4.170 -0.005 0.000 0.293 65 I C -1.214 175.072 176.117 0.282 0.000 1.020 65 I CA -0.932 60.480 61.300 0.186 0.000 1.088 65 I CB 1.893 39.976 38.000 0.138 0.000 1.267 65 I HN 0.221 nan 8.210 nan 0.000 0.430 66 V N 6.204 126.219 119.914 0.168 0.000 2.448 66 V HA 0.410 4.528 4.120 -0.005 0.000 0.295 66 V C -1.009 175.212 176.094 0.211 0.000 1.025 66 V CA -0.707 61.735 62.300 0.236 0.000 0.859 66 V CB 1.535 33.436 31.823 0.129 0.000 0.988 66 V HN 0.427 nan 8.190 nan 0.000 0.431 67 Y N 4.526 125.020 120.300 0.324 0.000 2.387 67 Y HA 0.715 5.262 4.550 -0.005 0.000 0.336 67 Y C 0.086 176.155 175.900 0.281 0.000 1.067 67 Y CA -0.602 57.689 58.100 0.319 0.000 1.114 67 Y CB 1.755 40.396 38.460 0.303 0.000 1.208 67 Y HN 0.417 nan 8.280 nan 0.000 0.458 68 L N 1.063 122.560 121.223 0.456 0.000 2.323 68 L HA 0.631 4.968 4.340 -0.005 0.000 0.265 68 L C 0.729 177.782 176.870 0.304 0.000 1.012 68 L CA -0.948 54.082 54.840 0.317 0.000 0.820 68 L CB 1.982 44.188 42.059 0.246 0.000 1.334 68 L HN 0.896 nan 8.230 nan 0.000 0.427 69 G N 1.297 110.232 108.800 0.225 0.000 2.198 69 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.260 69 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.260 69 G C -0.048 174.967 174.900 0.191 0.000 1.025 69 G CA 0.515 45.719 45.100 0.175 0.000 0.769 69 G HN 0.639 nan 8.290 nan 0.000 0.507 70 R N -0.544 120.110 120.500 0.257 0.000 2.387 70 R HA 0.698 5.035 4.340 -0.005 0.000 0.314 70 R C 1.066 177.544 176.300 0.296 0.000 0.958 70 R CA 0.060 56.315 56.100 0.259 0.000 0.846 70 R CB 1.131 31.612 30.300 0.302 0.000 1.147 70 R HN 0.018 nan 8.270 nan 0.000 0.447 71 S N 3.075 118.905 115.700 0.216 0.000 2.505 71 S HA 0.298 4.765 4.470 -0.005 0.000 0.216 71 S C 0.087 174.882 174.600 0.324 0.000 1.018 71 S CA -0.113 58.194 58.200 0.178 0.000 0.911 71 S CB 0.298 63.533 63.200 0.060 0.000 0.818 71 S HN 0.536 nan 8.310 nan 0.000 0.497 72 R N 0.447 121.120 120.500 0.287 0.000 2.740 72 R HA 0.444 4.782 4.340 -0.005 0.000 0.282 72 R C 0.428 176.710 176.300 -0.029 0.000 0.969 72 R CA -0.562 55.655 56.100 0.195 0.000 0.918 72 R CB 1.286 31.615 30.300 0.048 0.000 1.175 72 R HN 0.052 nan 8.270 nan 0.000 0.464 73 L N 1.258 122.321 121.223 -0.265 0.000 2.027 73 L HA -0.077 4.261 4.340 -0.005 0.000 0.206 73 L C 0.492 177.256 176.870 -0.176 0.000 1.074 73 L CA 1.525 56.015 54.840 -0.583 0.000 0.745 73 L CB 0.115 41.861 42.059 -0.523 0.000 0.898 73 L HN 0.641 nan 8.230 nan 0.000 0.433 74 N N -0.836 117.793 118.700 -0.119 0.000 2.194 74 N HA 0.090 4.827 4.740 -0.005 0.000 0.231 74 N C -0.425 175.027 175.510 -0.098 0.000 1.247 74 N CA 0.246 53.245 53.050 -0.085 0.000 0.884 74 N CB 1.084 39.546 38.487 -0.041 0.000 1.146 74 N HN 0.220 nan 8.380 nan 0.000 0.516 75 S N -0.522 115.117 115.700 -0.103 0.000 2.661 75 S HA 0.506 4.973 4.470 -0.005 0.000 0.285 75 S C -0.649 173.898 174.600 -0.089 0.000 1.138 75 S CA -0.877 57.274 58.200 -0.082 0.000 0.855 75 S CB 1.906 65.076 63.200 -0.050 0.000 1.136 75 S HN -0.128 nan 8.310 nan 0.000 0.484 76 N N 0.932 119.597 118.700 -0.058 0.000 2.513 76 N HA 0.533 5.270 4.740 -0.005 0.000 0.274 76 N C -0.741 174.767 175.510 -0.004 0.000 1.189 76 N CA -0.005 53.025 53.050 -0.034 0.000 0.975 76 N CB 1.139 39.622 38.487 -0.006 0.000 1.157 76 N HN 0.707 nan 8.380 nan 0.000 0.465 77 T N 0.631 115.199 114.554 0.024 0.000 2.863 77 T HA 0.193 4.540 4.350 -0.005 0.000 0.285 77 T C 0.039 174.766 174.700 0.045 0.000 1.009 77 T CA -0.604 61.519 62.100 0.037 0.000 0.989 77 T CB 1.684 70.588 68.868 0.060 0.000 1.004 77 T HN 0.299 nan 8.240 nan 0.000 0.455 78 Q N 0.924 120.744 119.800 0.033 0.000 2.263 78 Q HA 0.317 4.654 4.340 -0.005 0.000 0.289 78 Q C 1.216 177.243 176.000 0.045 0.000 1.061 78 Q CA 1.407 57.230 55.803 0.032 0.000 0.927 78 Q CB -0.107 28.643 28.738 0.021 0.000 1.154 78 Q HN 1.120 nan 8.270 nan 0.000 0.378 79 G N 2.720 111.549 108.800 0.049 0.000 2.195 79 G HA2 -0.299 3.658 3.960 -0.005 0.000 0.246 79 G HA3 -0.299 3.658 3.960 -0.005 0.000 0.246 79 G C -0.047 174.906 174.900 0.088 0.000 0.984 79 G CA 0.313 45.449 45.100 0.060 0.000 0.633 79 G HN 0.767 nan 8.290 nan 0.000 0.525 80 E N 0.610 120.874 120.200 0.108 0.000 2.408 80 E HA 0.545 4.892 4.350 -0.005 0.000 0.259 80 E C 0.006 176.693 176.600 0.144 0.000 1.110 80 E CA -0.155 56.346 56.400 0.170 0.000 0.929 80 E CB 0.478 30.308 29.700 0.216 0.000 0.971 80 E HN 0.148 nan 8.360 nan 0.000 0.438 81 M N 1.916 121.624 119.600 0.180 0.000 2.324 81 M HA 0.296 4.774 4.480 -0.005 0.000 0.288 81 M C -0.845 175.361 176.300 -0.157 0.000 1.097 81 M CA -0.626 54.669 55.300 -0.008 0.000 0.928 81 M CB 1.911 34.560 32.600 0.081 0.000 1.648 81 M HN 0.652 nan 8.290 nan 0.000 0.460 82 K N 2.324 122.397 120.400 -0.545 0.000 2.182 82 K HA 0.780 5.098 4.320 -0.005 0.000 0.262 82 K C -1.843 174.243 176.600 -0.856 0.000 0.957 82 K CA -0.176 55.664 56.287 -0.744 0.000 0.842 82 K CB 1.284 33.359 32.500 -0.707 0.000 1.099 82 K HN 0.491 nan 8.250 nan 0.000 0.438 83 F N 1.712 121.486 119.950 -0.293 0.000 2.576 83 F HA 0.320 4.845 4.527 -0.004 0.000 0.313 83 F C 0.311 176.025 175.800 -0.144 0.000 1.078 83 F CA -0.987 56.910 58.000 -0.173 0.000 0.921 83 F CB 1.727 40.650 39.000 -0.130 0.000 1.232 83 F HN 0.395 nan 8.300 nan 0.000 0.459 84 E N 0.939 121.168 120.200 0.049 0.000 2.342 84 E HA 0.379 4.726 4.350 -0.005 0.000 0.257 84 E C -0.803 175.815 176.600 0.030 0.000 1.150 84 E CA -0.527 55.889 56.400 0.027 0.000 0.926 84 E CB 1.785 31.480 29.700 -0.008 0.000 1.074 84 E HN 0.228 nan 8.360 nan 0.000 0.449 85 V N 1.831 121.752 119.914 0.012 0.000 2.333 85 V HA 0.042 4.160 4.120 -0.005 0.000 0.274 85 V C 1.431 177.486 176.094 -0.065 0.000 1.028 85 V CA -0.108 62.164 62.300 -0.047 0.000 0.851 85 V CB 1.027 32.819 31.823 -0.053 0.000 1.000 85 V HN 0.713 nan 8.190 nan 0.000 0.456 86 E N 4.112 124.241 120.200 -0.118 0.000 2.216 86 E HA -0.058 4.289 4.350 -0.005 0.000 0.192 86 E C 0.547 177.083 176.600 -0.106 0.000 0.988 86 E CA 0.511 56.843 56.400 -0.114 0.000 0.834 86 E CB 0.335 29.940 29.700 -0.158 0.000 0.772 86 E HN 0.666 nan 8.360 nan 0.000 0.479 87 N N 0.029 118.647 118.700 -0.137 0.000 2.503 87 N HA 0.148 4.885 4.740 -0.005 0.000 0.287 87 N C -2.234 173.231 175.510 -0.075 0.000 1.096 87 N CA -0.540 52.466 53.050 -0.074 0.000 0.936 87 N CB 1.560 40.024 38.487 -0.038 0.000 1.570 87 N HN 0.051 nan 8.380 nan 0.000 0.504 88 L N 5.285 126.465 121.223 -0.071 0.000 2.283 88 L HA 0.645 4.983 4.340 -0.005 0.000 0.281 88 L C -1.034 175.799 176.870 -0.062 0.000 1.033 88 L CA -0.359 54.391 54.840 -0.149 0.000 0.848 88 L CB 0.284 42.197 42.059 -0.242 0.000 1.226 88 L HN 0.495 nan 8.230 nan 0.000 0.429 89 I N 6.157 126.719 120.570 -0.014 0.000 2.312 89 I HA 0.326 4.494 4.170 -0.005 0.000 0.290 89 I C -0.425 175.752 176.117 0.100 0.000 1.008 89 I CA -0.457 60.867 61.300 0.040 0.000 1.226 89 I CB 0.978 38.978 38.000 0.001 0.000 1.371 89 I HN 0.438 nan 8.210 nan 0.000 0.468 90 L N 4.872 126.167 121.223 0.120 0.000 2.344 90 L HA 0.434 4.772 4.340 -0.005 0.000 0.272 90 L C 0.334 177.360 176.870 0.261 0.000 1.035 90 L CA -0.922 54.009 54.840 0.152 0.000 0.807 90 L CB 1.199 43.307 42.059 0.083 0.000 1.237 90 L HN 0.529 nan 8.230 nan 0.000 0.442 91 H N 3.127 122.258 119.070 0.102 0.000 2.899 91 H HA -0.007 4.546 4.556 -0.005 0.000 0.303 91 H C 0.704 176.142 175.328 0.183 0.000 1.042 91 H CA 0.426 56.514 56.048 0.068 0.000 1.479 91 H CB 1.209 30.777 29.762 -0.323 0.000 1.493 91 H HN 0.612 nan 8.280 nan 0.000 0.534 92 K N 3.638 124.186 120.400 0.246 0.000 2.089 92 K HA -0.182 4.135 4.320 -0.005 0.000 0.210 92 K C -0.025 176.772 176.600 0.327 0.000 1.048 92 K CA 1.932 58.374 56.287 0.259 0.000 0.926 92 K CB 0.223 32.844 32.500 0.202 0.000 0.714 92 K HN 0.592 nan 8.250 nan 0.000 0.448 93 D N -0.064 120.650 120.400 0.523 0.000 2.427 93 D HA -0.032 4.605 4.640 -0.005 0.000 0.224 93 D C -0.282 176.136 176.300 0.196 0.000 1.157 93 D CA -0.254 53.935 54.000 0.315 0.000 0.828 93 D CB -0.315 40.648 40.800 0.272 0.000 0.974 93 D HN 0.220 nan 8.370 nan 0.000 0.498 94 Y N 2.899 123.292 120.300 0.155 0.000 2.712 94 Y HA 0.079 4.626 4.550 -0.004 0.000 0.333 94 Y C 0.467 176.417 175.900 0.084 0.000 1.225 94 Y CA -0.107 58.032 58.100 0.065 0.000 1.499 94 Y CB 0.470 38.975 38.460 0.075 0.000 1.288 94 Y HN -0.062 nan 8.280 nan 0.000 0.575 95 S N 4.068 119.199 115.700 -0.950 0.000 2.625 95 S HA 0.946 5.414 4.470 -0.005 0.000 0.271 95 S C -1.386 172.799 174.600 -0.692 0.000 1.161 95 S CA -0.499 57.276 58.200 -0.708 0.000 0.820 95 S CB 1.333 64.372 63.200 -0.268 0.000 1.137 95 S HN 1.382 nan 8.310 nan 0.000 0.470 96 A N 0.821 123.442 122.820 -0.332 0.000 2.515 96 A HA 0.771 5.088 4.320 -0.005 0.000 0.296 96 A C 0.641 178.101 177.584 -0.206 0.000 1.094 96 A CA -0.773 51.112 52.037 -0.252 0.000 0.718 96 A CB 0.765 19.726 19.000 -0.064 0.000 1.307 96 A HN 1.308 nan 8.150 nan 0.000 0.408 97 L N 1.013 121.978 121.223 -0.430 0.000 2.201 97 L HA -0.269 4.068 4.340 -0.005 0.000 0.233 97 L C 1.669 177.849 176.870 -1.150 0.000 1.115 97 L CA 2.873 57.394 54.840 -0.531 0.000 0.840 97 L CB -0.956 40.880 42.059 -0.371 0.000 0.924 97 L HN 1.006 nan 8.230 nan 0.000 0.450 98 A N -1.327 120.550 122.820 -1.572 0.000 2.371 98 A HA 0.344 4.662 4.320 -0.005 0.000 0.257 98 A C -0.282 176.440 177.584 -1.437 0.000 1.089 98 A CA -0.278 50.402 52.037 -2.261 0.000 0.794 98 A CB -0.100 17.903 19.000 -1.663 0.000 1.029 98 A HN 0.455 nan 8.150 nan 0.000 0.488 99 H N 1.402 119.849 119.070 -1.038 0.000 2.472 99 H HA 0.369 4.922 4.556 -0.004 0.000 0.338 99 H C -0.629 174.354 175.328 -0.576 0.000 1.133 99 H CA -0.280 55.453 56.048 -0.524 0.000 1.216 99 H CB 1.056 30.780 29.762 -0.063 0.000 1.497 99 H HN 0.730 nan 8.280 nan 0.000 0.500 100 H N 1.885 120.822 119.070 -0.222 0.000 2.499 100 H HA 0.090 4.644 4.556 -0.004 0.000 0.340 100 H C 0.407 175.653 175.328 -0.137 0.000 1.148 100 H CA -0.615 55.352 56.048 -0.134 0.000 1.215 100 H CB 1.286 30.946 29.762 -0.170 0.000 1.529 100 H HN 0.665 nan 8.280 nan 0.000 0.510 101 N N 1.776 120.486 118.700 0.016 0.000 2.714 101 N HA -0.204 4.534 4.740 -0.005 0.000 0.252 101 N C -0.590 174.783 175.510 -0.227 0.000 1.014 101 N CA 0.649 53.546 53.050 -0.255 0.000 0.735 101 N CB -0.881 37.245 38.487 -0.602 0.000 0.924 101 N HN 0.627 nan 8.380 nan 0.000 0.540 102 D N 1.153 121.486 120.400 -0.113 0.000 2.558 102 D HA 0.456 5.093 4.640 -0.005 0.000 0.221 102 D C -0.102 176.068 176.300 -0.217 0.000 1.143 102 D CA -0.003 54.015 54.000 0.030 0.000 1.010 102 D CB -0.143 40.761 40.800 0.174 0.000 1.068 102 D HN 0.452 nan 8.370 nan 0.000 0.511 103 I N 1.295 121.677 120.570 -0.313 0.000 2.680 103 I HA 0.591 4.758 4.170 -0.005 0.000 0.291 103 I C -1.767 174.206 176.117 -0.239 0.000 1.244 103 I CA -0.517 60.543 61.300 -0.401 0.000 1.042 103 I CB 1.575 39.083 38.000 -0.820 0.000 1.277 103 I HN 0.270 nan 8.210 nan 0.000 0.423 104 A N 7.436 130.251 122.820 -0.008 0.000 2.498 104 A HA 0.887 5.204 4.320 -0.005 0.000 0.298 104 A C -1.990 175.721 177.584 0.213 0.000 1.075 104 A CA -0.562 51.568 52.037 0.155 0.000 0.714 104 A CB 1.940 21.034 19.000 0.157 0.000 1.299 104 A HN 0.631 nan 8.150 nan 0.000 0.407 105 L N 1.210 122.556 121.223 0.204 0.000 2.356 105 L HA 0.532 4.869 4.340 -0.005 0.000 0.277 105 L C -1.480 175.464 176.870 0.123 0.000 0.996 105 L CA -0.611 54.340 54.840 0.185 0.000 0.822 105 L CB 1.808 43.923 42.059 0.092 0.000 1.256 105 L HN 0.571 nan 8.230 nan 0.000 0.413 106 L N 4.162 125.437 121.223 0.087 0.000 2.305 106 L HA 0.419 4.756 4.340 -0.005 0.000 0.284 106 L C -0.051 176.737 176.870 -0.137 0.000 1.013 106 L CA -0.151 54.633 54.840 -0.093 0.000 0.819 106 L CB 1.491 43.406 42.059 -0.241 0.000 1.227 106 L HN 0.390 nan 8.230 nan 0.000 0.417 107 K N 5.138 125.312 120.400 -0.377 0.000 2.262 107 K HA 0.533 4.850 4.320 -0.005 0.000 0.282 107 K C -0.530 175.773 176.600 -0.494 0.000 1.066 107 K CA -0.444 55.320 56.287 -0.870 0.000 0.901 107 K CB 0.599 32.381 32.500 -1.197 0.000 1.089 107 K HN 0.681 nan 8.250 nan 0.000 0.476 108 I N 1.961 122.250 120.570 -0.469 0.000 2.498 108 I HA 0.610 4.777 4.170 -0.005 0.000 0.301 108 I C -0.522 175.504 176.117 -0.153 0.000 0.984 108 I CA -0.895 60.242 61.300 -0.272 0.000 1.204 108 I CB 1.592 39.358 38.000 -0.391 0.000 1.362 108 I HN 0.717 nan 8.210 nan 0.000 0.471 109 R N 3.155 123.698 120.500 0.072 0.000 2.766 109 R HA 0.557 4.895 4.340 -0.005 0.000 0.270 109 R C -0.939 175.478 176.300 0.194 0.000 1.035 109 R CA -1.092 55.103 56.100 0.159 0.000 0.911 109 R CB 0.825 31.123 30.300 -0.003 0.000 1.243 109 R HN 0.694 nan 8.270 nan 0.000 0.460 110 R N -0.033 120.474 120.500 0.011 0.000 2.515 110 R HA -0.234 4.103 4.340 -0.005 0.000 0.276 110 R C -0.177 176.194 176.300 0.119 0.000 0.941 110 R CA 1.142 57.267 56.100 0.043 0.000 0.977 110 R CB -0.432 29.892 30.300 0.039 0.000 0.838 110 R HN 0.611 nan 8.270 nan 0.000 0.409 111 c N 0.777 119.426 118.600 0.081 0.000 2.644 111 c HA 0.509 5.076 4.570 -0.005 0.000 0.330 111 c C 1.145 175.344 174.090 0.181 0.000 1.606 111 c CA -0.310 56.058 56.329 0.064 0.000 2.115 111 c CB 0.390 42.870 42.510 -0.049 0.000 1.990 111 c HN 0.838 nan 8.230 nan 0.000 0.581 112 A N 0.477 123.303 122.820 0.011 0.000 2.407 112 A HA 0.469 4.787 4.320 -0.005 0.000 0.248 112 A C -0.261 177.392 177.584 0.115 0.000 1.082 112 A CA 0.187 52.288 52.037 0.106 0.000 0.785 112 A CB 0.112 19.040 19.000 -0.120 0.000 1.020 112 A HN 0.799 nan 8.150 nan 0.000 0.489 113 Q N 1.844 121.736 119.800 0.154 0.000 2.348 113 Q HA 0.545 4.882 4.340 -0.005 0.000 0.265 113 Q C -2.699 173.359 176.000 0.096 0.000 0.998 113 Q CA -1.714 54.150 55.803 0.102 0.000 0.831 113 Q CB 1.083 29.875 28.738 0.091 0.000 1.251 113 Q HN 0.485 nan 8.270 nan 0.000 0.456 114 P HA 0.220 nan 4.420 nan 0.000 0.269 114 P C -1.163 176.181 177.300 0.073 0.000 1.209 114 P CA -0.029 63.118 63.100 0.080 0.000 0.776 114 P CB 1.153 32.897 31.700 0.074 0.000 0.876 115 S N 0.820 116.564 115.700 0.074 0.000 2.843 115 S HA 0.402 4.869 4.470 -0.005 0.000 0.301 115 S C 0.886 175.521 174.600 0.059 0.000 1.206 115 S CA -0.885 57.352 58.200 0.063 0.000 0.875 115 S CB 1.241 64.479 63.200 0.065 0.000 1.248 115 S HN 0.327 nan 8.310 nan 0.000 0.555 116 R N 0.216 120.744 120.500 0.048 0.000 2.148 116 R HA -0.026 4.312 4.340 -0.005 0.000 0.227 116 R C 1.476 177.796 176.300 0.032 0.000 1.103 116 R CA 1.978 58.101 56.100 0.039 0.000 0.983 116 R CB -0.623 29.694 30.300 0.030 0.000 0.874 116 R HN 0.853 nan 8.270 nan 0.000 0.451 117 T N -2.794 111.784 114.554 0.040 0.000 3.092 117 T HA 0.341 4.688 4.350 -0.005 0.000 0.258 117 T C 0.538 175.267 174.700 0.048 0.000 1.031 117 T CA -0.347 61.771 62.100 0.030 0.000 0.925 117 T CB 0.217 69.110 68.868 0.042 0.000 1.036 117 T HN 0.022 nan 8.240 nan 0.000 0.544 118 I N 1.891 122.503 120.570 0.070 0.000 2.531 118 I HA 0.438 4.605 4.170 -0.005 0.000 0.283 118 I C -1.185 174.998 176.117 0.111 0.000 1.083 118 I CA -0.695 60.663 61.300 0.097 0.000 1.071 118 I CB 1.733 39.804 38.000 0.118 0.000 1.210 118 I HN 0.048 nan 8.210 nan 0.000 0.450 119 Q N 3.055 122.946 119.800 0.152 0.000 2.501 119 Q HA 0.512 4.849 4.340 -0.005 0.000 0.288 119 Q C -0.436 175.723 176.000 0.264 0.000 1.051 119 Q CA -0.712 55.211 55.803 0.200 0.000 0.788 119 Q CB 2.832 31.714 28.738 0.241 0.000 1.469 119 Q HN 0.715 nan 8.270 nan 0.000 0.416 120 T N -1.940 112.738 114.554 0.206 0.000 2.918 120 T HA 0.685 5.032 4.350 -0.005 0.000 0.283 120 T C 0.012 174.792 174.700 0.133 0.000 1.001 120 T CA -0.599 61.603 62.100 0.169 0.000 1.041 120 T CB 0.853 69.777 68.868 0.093 0.000 1.028 120 T HN 0.419 nan 8.240 nan 0.000 0.511 121 I N 1.341 121.913 120.570 0.002 0.000 2.493 121 I HA 0.476 4.643 4.170 -0.005 0.000 0.298 121 I C -0.075 175.937 176.117 -0.175 0.000 0.998 121 I CA -0.351 60.773 61.300 -0.292 0.000 1.137 121 I CB 1.950 39.525 38.000 -0.708 0.000 1.310 121 I HN 0.840 nan 8.210 nan 0.000 0.445 122 S N 6.760 122.347 115.700 -0.188 0.000 2.565 122 S HA 0.485 4.952 4.470 -0.005 0.000 0.276 122 S C -0.023 174.516 174.600 -0.101 0.000 1.326 122 S CA -0.597 57.538 58.200 -0.108 0.000 1.045 122 S CB 0.403 63.549 63.200 -0.091 0.000 0.918 122 S HN 0.485 nan 8.310 nan 0.000 0.505 123 L N 3.972 125.161 121.223 -0.057 0.000 2.464 123 L HA 0.332 4.669 4.340 -0.005 0.000 0.264 123 L C -1.673 175.176 176.870 -0.035 0.000 1.199 123 L CA -1.716 53.103 54.840 -0.036 0.000 0.818 123 L CB -0.061 41.990 42.059 -0.014 0.000 1.102 123 L HN 0.407 nan 8.230 nan 0.000 0.473 124 P HA 0.146 nan 4.420 nan 0.000 0.276 124 P C -0.985 176.304 177.300 -0.018 0.000 1.261 124 P CA -0.539 62.553 63.100 -0.014 0.000 0.800 124 P CB 1.107 32.812 31.700 0.008 0.000 1.066 125 S N 0.193 115.882 115.700 -0.018 0.000 2.672 125 S HA 0.385 4.852 4.470 -0.005 0.000 0.276 125 S C 0.749 175.313 174.600 -0.059 0.000 1.207 125 S CA -0.894 57.287 58.200 -0.031 0.000 1.002 125 S CB 0.186 63.377 63.200 -0.015 0.000 0.998 125 S HN 0.365 nan 8.310 nan 0.000 0.542 126 M N 2.474 122.005 119.600 -0.115 0.000 2.409 126 M HA -0.020 4.457 4.480 -0.005 0.000 0.376 126 M C -0.601 175.588 176.300 -0.186 0.000 1.631 126 M CA 0.870 55.981 55.300 -0.315 0.000 0.987 126 M CB -1.060 31.341 32.600 -0.330 0.000 2.090 126 M HN 0.872 nan 8.290 nan 0.000 0.474 127 Y N -0.019 120.280 120.300 -0.001 0.000 4.324 127 Y HA -0.272 4.275 4.550 -0.004 0.000 0.224 127 Y C 0.250 176.193 175.900 0.071 0.000 1.113 127 Y CA 0.348 58.465 58.100 0.028 0.000 1.887 127 Y CB -2.496 35.910 38.460 -0.089 0.000 1.602 127 Y HN 0.694 nan 8.280 nan 0.000 0.654 128 N N 2.164 120.945 118.700 0.134 0.000 2.589 128 N HA 0.233 4.970 4.740 -0.005 0.000 0.232 128 N C -1.067 174.494 175.510 0.086 0.000 1.015 128 N CA -0.240 52.869 53.050 0.098 0.000 0.931 128 N CB 0.474 38.992 38.487 0.052 0.000 1.150 128 N HN 0.150 nan 8.380 nan 0.000 0.512 129 D N 2.271 122.732 120.400 0.101 0.000 2.299 129 D HA 0.460 5.097 4.640 -0.005 0.000 0.243 129 D C -2.115 174.214 176.300 0.049 0.000 0.982 129 D CA -1.174 52.874 54.000 0.080 0.000 0.924 129 D CB 1.381 42.249 40.800 0.114 0.000 1.238 129 D HN 0.332 nan 8.370 nan 0.000 0.484 130 P HA 0.145 nan 4.420 nan 0.000 0.273 130 P C -0.371 176.936 177.300 0.012 0.000 1.250 130 P CA -0.304 62.798 63.100 0.003 0.000 0.793 130 P CB 0.668 32.359 31.700 -0.015 0.000 1.011 131 Q N -0.097 119.683 119.800 -0.033 0.000 2.368 131 Q HA 0.321 4.658 4.340 -0.005 0.000 0.237 131 Q C -0.111 175.849 176.000 -0.066 0.000 0.987 131 Q CA -0.540 55.215 55.803 -0.080 0.000 0.896 131 Q CB 0.159 28.780 28.738 -0.196 0.000 1.241 131 Q HN 0.418 nan 8.270 nan 0.000 0.485 132 F N -0.944 119.005 119.950 -0.000 0.000 2.506 132 F HA 0.454 4.978 4.527 -0.005 0.000 0.351 132 F C 1.226 177.012 175.800 -0.024 0.000 1.136 132 F CA 0.177 58.169 58.000 -0.013 0.000 1.298 132 F CB 0.167 39.163 39.000 -0.006 0.000 1.145 132 F HN 0.715 nan 8.300 nan 0.000 0.593 133 G N 1.339 110.239 108.800 0.167 0.000 2.195 133 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.246 133 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.246 133 G C 0.261 175.148 174.900 -0.021 0.000 0.984 133 G CA -0.002 45.129 45.100 0.050 0.000 0.633 133 G HN 0.966 nan 8.290 nan 0.000 0.525 134 T N 2.287 116.823 114.554 -0.030 0.000 2.902 134 T HA 0.446 4.793 4.350 -0.005 0.000 0.301 134 T C 0.726 175.401 174.700 -0.042 0.000 1.012 134 T CA 0.795 62.869 62.100 -0.042 0.000 1.151 134 T CB 1.144 69.986 68.868 -0.042 0.000 0.946 134 T HN 0.319 nan 8.240 nan 0.000 0.542 135 S N 2.401 118.073 115.700 -0.046 0.000 2.528 135 S HA 0.390 4.857 4.470 -0.005 0.000 0.277 135 S C 0.128 174.696 174.600 -0.053 0.000 1.297 135 S CA -0.771 57.398 58.200 -0.051 0.000 1.052 135 S CB 0.039 63.213 63.200 -0.044 0.000 0.917 135 S HN 0.791 nan 8.310 nan 0.000 0.492 136 c N 2.036 120.595 118.600 -0.068 0.000 3.044 136 c HA 0.699 5.267 4.570 -0.005 0.000 0.315 136 c C -0.206 173.849 174.090 -0.059 0.000 1.320 136 c CA -1.081 55.206 56.329 -0.070 0.000 1.582 136 c CB 1.495 43.939 42.510 -0.111 0.000 2.039 136 c HN 0.957 nan 8.230 nan 0.000 0.466 137 E N 1.317 121.499 120.200 -0.031 0.000 2.212 137 E HA 0.786 5.133 4.350 -0.005 0.000 0.268 137 E C -1.098 175.509 176.600 0.012 0.000 0.902 137 E CA -0.521 55.876 56.400 -0.005 0.000 0.779 137 E CB 1.406 31.127 29.700 0.036 0.000 1.172 137 E HN 0.734 nan 8.360 nan 0.000 0.409 138 I N -0.601 119.977 120.570 0.013 0.000 2.648 138 I HA 0.645 4.813 4.170 -0.005 0.000 0.304 138 I C -0.879 175.241 176.117 0.006 0.000 1.009 138 I CA -0.757 60.575 61.300 0.054 0.000 1.114 138 I CB 2.282 40.344 38.000 0.104 0.000 1.293 138 I HN 0.441 nan 8.210 nan 0.000 0.449 139 T N 2.779 117.334 114.554 0.003 0.000 2.893 139 T HA 0.827 5.174 4.350 -0.005 0.000 0.293 139 T C -0.189 174.354 174.700 -0.262 0.000 1.027 139 T CA -0.719 61.263 62.100 -0.198 0.000 0.988 139 T CB 1.833 70.536 68.868 -0.276 0.000 1.043 139 T HN 1.201 nan 8.240 nan 0.000 0.461 140 G N 0.239 108.768 108.800 -0.452 0.000 2.466 140 G HA2 0.501 4.458 3.960 -0.005 0.000 0.291 140 G HA3 0.501 4.458 3.960 -0.005 0.000 0.291 140 G C -1.161 173.460 174.900 -0.465 0.000 1.460 140 G CA -0.698 44.188 45.100 -0.356 0.000 0.791 140 G HN 0.506 nan 8.290 nan 0.000 0.505 141 F N 1.436 121.254 119.950 -0.221 0.000 2.660 141 F HA 0.363 4.887 4.527 -0.005 0.000 0.302 141 F C 1.805 177.353 175.800 -0.420 0.000 1.103 141 F CA 0.017 57.794 58.000 -0.372 0.000 1.340 141 F CB 0.516 39.059 39.000 -0.761 0.000 1.048 141 F HN 0.599 nan 8.300 nan 0.000 0.551 142 G N 0.323 109.043 108.800 -0.133 0.000 2.683 142 G HA2 0.123 4.081 3.960 -0.005 0.000 0.260 142 G HA3 0.123 4.081 3.960 -0.005 0.000 0.260 142 G C -0.062 174.886 174.900 0.080 0.000 1.238 142 G CA -0.686 44.342 45.100 -0.120 0.000 0.934 142 G HN 0.117 nan 8.290 nan 0.000 0.534 143 K N -0.063 120.469 120.400 0.220 0.000 2.485 143 K HA 0.036 4.353 4.320 -0.005 0.000 0.277 143 K C 1.057 177.717 176.600 0.100 0.000 0.990 143 K CA 0.334 56.749 56.287 0.214 0.000 0.994 143 K CB 0.994 33.613 32.500 0.198 0.000 0.906 143 K HN 0.613 nan 8.250 nan 0.000 0.488 144 E N 1.464 121.708 120.200 0.073 0.000 2.318 144 E HA -0.047 4.301 4.350 -0.005 0.000 0.193 144 E C -0.406 176.208 176.600 0.022 0.000 0.998 144 E CA 0.504 56.915 56.400 0.018 0.000 0.859 144 E CB 0.159 29.860 29.700 0.001 0.000 0.812 144 E HN 0.503 nan 8.360 nan 0.000 0.492 145 N N -1.030 117.696 118.700 0.043 0.000 2.329 145 N HA 0.146 4.884 4.740 -0.005 0.000 0.282 145 N C -0.217 175.328 175.510 0.059 0.000 1.198 145 N CA -0.398 52.678 53.050 0.042 0.000 0.790 145 N CB 1.865 40.373 38.487 0.035 0.000 1.579 145 N HN -0.260 nan 8.380 nan 0.000 0.475 146 S N -0.652 115.082 115.700 0.057 0.000 2.419 146 S HA -0.162 4.306 4.470 -0.005 0.000 0.233 146 S C 1.715 176.356 174.600 0.069 0.000 1.016 146 S CA 1.678 59.916 58.200 0.064 0.000 0.974 146 S CB -0.477 62.755 63.200 0.053 0.000 0.786 146 S HN 0.852 nan 8.310 nan 0.000 0.492 147 T N -0.423 114.169 114.554 0.064 0.000 3.088 147 T HA 0.052 4.399 4.350 -0.005 0.000 0.259 147 T C 0.165 174.928 174.700 0.105 0.000 1.122 147 T CA -0.007 62.139 62.100 0.077 0.000 1.095 147 T CB -0.298 68.609 68.868 0.066 0.000 0.930 147 T HN 0.055 nan 8.240 nan 0.000 0.508 148 D N 1.836 122.281 120.400 0.075 0.000 2.423 148 D HA 0.138 4.775 4.640 -0.005 0.000 0.238 148 D C 0.553 176.893 176.300 0.066 0.000 1.142 148 D CA -0.103 53.915 54.000 0.030 0.000 0.884 148 D CB 0.592 41.389 40.800 -0.004 0.000 1.199 148 D HN 0.597 nan 8.370 nan 0.000 0.438 149 Y N -0.464 119.826 120.300 -0.017 0.000 2.426 149 Y HA 0.383 4.930 4.550 -0.005 0.000 0.249 149 Y C -0.045 175.777 175.900 -0.129 0.000 1.103 149 Y CA -0.532 57.532 58.100 -0.059 0.000 1.256 149 Y CB 0.131 38.567 38.460 -0.040 0.000 1.208 149 Y HN 0.087 nan 8.280 nan 0.000 0.519 150 L N 0.636 121.522 121.223 -0.562 0.000 2.322 150 L HA 0.426 4.763 4.340 -0.005 0.000 0.269 150 L C -0.892 175.857 176.870 -0.201 0.000 1.012 150 L CA -1.425 53.176 54.840 -0.399 0.000 0.815 150 L CB 0.975 42.796 42.059 -0.397 0.000 1.295 150 L HN -0.096 nan 8.230 nan 0.000 0.438 151 Y N 1.146 121.420 120.300 -0.044 0.000 2.307 151 Y HA 0.297 4.844 4.550 -0.006 0.000 0.324 151 Y C -1.763 174.138 175.900 0.002 0.000 1.238 151 Y CA -2.853 55.242 58.100 -0.007 0.000 1.280 151 Y CB -0.240 38.207 38.460 -0.022 0.000 1.248 151 Y HN 0.320 nan 8.280 nan 0.000 0.508 152 P HA -0.014 nan 4.420 nan 0.000 0.269 152 P C 0.168 177.586 177.300 0.197 0.000 1.215 152 P CA -0.020 63.212 63.100 0.220 0.000 0.780 152 P CB 1.140 33.031 31.700 0.318 0.000 0.898 153 E N 0.384 120.647 120.200 0.105 0.000 2.285 153 E HA -0.109 4.238 4.350 -0.005 0.000 0.194 153 E C 0.539 177.231 176.600 0.154 0.000 0.997 153 E CA 1.037 57.468 56.400 0.052 0.000 0.845 153 E CB 0.006 29.692 29.700 -0.024 0.000 0.782 153 E HN 0.391 nan 8.360 nan 0.000 0.491 154 Q N 0.024 119.920 119.800 0.162 0.000 2.340 154 Q HA 0.354 4.691 4.340 -0.005 0.000 0.268 154 Q C -1.260 174.823 176.000 0.138 0.000 1.031 154 Q CA -0.868 54.996 55.803 0.102 0.000 0.804 154 Q CB 1.122 29.675 28.738 -0.308 0.000 1.286 154 Q HN 0.127 nan 8.270 nan 0.000 0.448 155 L N 3.250 124.364 121.223 -0.181 0.000 2.593 155 L HA 0.108 4.445 4.340 -0.005 0.000 0.287 155 L C -0.759 175.952 176.870 -0.264 0.000 1.243 155 L CA 1.393 55.808 54.840 -0.708 0.000 0.890 155 L CB 0.172 41.763 42.059 -0.780 0.000 1.134 155 L HN 0.698 nan 8.230 nan 0.000 0.502 156 K N 4.674 124.856 120.400 -0.362 0.000 2.340 156 K HA 0.751 5.068 4.320 -0.005 0.000 0.244 156 K C -0.854 175.574 176.600 -0.286 0.000 0.973 156 K CA -0.902 55.236 56.287 -0.247 0.000 0.828 156 K CB 2.084 34.426 32.500 -0.262 0.000 1.226 156 K HN 0.637 nan 8.250 nan 0.000 0.437 157 M N -1.598 117.876 119.600 -0.210 0.000 2.631 157 M HA 0.623 5.100 4.480 -0.005 0.000 0.288 157 M C -0.628 175.598 176.300 -0.124 0.000 1.260 157 M CA -0.406 54.798 55.300 -0.161 0.000 0.842 157 M CB 2.201 34.722 32.600 -0.131 0.000 1.743 157 M HN 0.453 nan 8.290 nan 0.000 0.461 158 T N -0.087 114.418 114.554 -0.083 0.000 2.762 158 T HA 0.785 5.132 4.350 -0.005 0.000 0.301 158 T C -1.918 172.754 174.700 -0.047 0.000 1.299 158 T CA -0.596 61.462 62.100 -0.069 0.000 1.005 158 T CB 1.714 70.540 68.868 -0.070 0.000 1.377 158 T HN 0.723 nan 8.240 nan 0.000 0.504 159 V N 3.000 122.885 119.914 -0.049 0.000 2.448 159 V HA 0.745 4.862 4.120 -0.005 0.000 0.295 159 V C 0.078 176.137 176.094 -0.059 0.000 1.025 159 V CA -0.491 61.781 62.300 -0.048 0.000 0.859 159 V CB 1.230 33.027 31.823 -0.044 0.000 0.988 159 V HN 0.827 nan 8.190 nan 0.000 0.431 160 V N 2.362 122.236 119.914 -0.067 0.000 3.113 160 V HA 0.727 4.845 4.120 -0.005 0.000 0.316 160 V C -0.632 175.407 176.094 -0.092 0.000 1.125 160 V CA -1.128 61.123 62.300 -0.082 0.000 1.026 160 V CB 2.224 34.010 31.823 -0.062 0.000 1.080 160 V HN 0.729 nan 8.190 nan 0.000 0.444 161 K N 1.392 121.733 120.400 -0.099 0.000 2.221 161 K HA 0.600 4.918 4.320 -0.005 0.000 0.258 161 K C -1.429 175.135 176.600 -0.060 0.000 0.944 161 K CA -0.931 55.310 56.287 -0.076 0.000 0.823 161 K CB 1.905 34.362 32.500 -0.070 0.000 1.113 161 K HN 0.472 nan 8.250 nan 0.000 0.431 162 L N 3.472 124.676 121.223 -0.031 0.000 2.499 162 L HA 0.184 4.521 4.340 -0.005 0.000 0.273 162 L C 0.129 177.035 176.870 0.061 0.000 1.195 162 L CA 0.609 55.450 54.840 0.002 0.000 0.882 162 L CB -0.053 42.024 42.059 0.030 0.000 1.133 162 L HN 0.491 nan 8.230 nan 0.000 0.483 163 I N 2.088 122.671 120.570 0.022 0.000 2.441 163 I HA 0.241 4.408 4.170 -0.005 0.000 0.295 163 I C 0.422 176.482 176.117 -0.095 0.000 0.994 163 I CA -0.580 60.708 61.300 -0.020 0.000 1.144 163 I CB 1.874 39.871 38.000 -0.005 0.000 1.314 163 I HN 0.756 nan 8.210 nan 0.000 0.445 164 S N 3.544 119.066 115.700 -0.297 0.000 2.566 164 S HA -0.007 4.461 4.470 -0.005 0.000 0.280 164 S C 1.021 175.485 174.600 -0.228 0.000 1.343 164 S CA 0.089 58.048 58.200 -0.401 0.000 1.036 164 S CB 0.553 63.158 63.200 -0.991 0.000 0.866 164 S HN 0.634 nan 8.310 nan 0.000 0.526 165 H N 1.299 120.290 119.070 -0.131 0.000 2.353 165 H HA -0.015 4.538 4.556 -0.005 0.000 0.300 165 H C 2.432 177.684 175.328 -0.126 0.000 1.090 165 H CA 2.111 58.112 56.048 -0.079 0.000 1.327 165 H CB -0.009 29.737 29.762 -0.026 0.000 1.383 165 H HN 0.535 nan 8.280 nan 0.000 0.508 166 R N 0.992 121.454 120.500 -0.063 0.000 2.083 166 R HA -0.192 4.146 4.340 -0.005 0.000 0.237 166 R C 2.123 178.280 176.300 -0.238 0.000 1.137 166 R CA 1.976 57.999 56.100 -0.129 0.000 0.951 166 R CB -0.238 29.976 30.300 -0.143 0.000 0.851 166 R HN 0.516 nan 8.270 nan 0.000 0.434 167 E N -0.615 119.383 120.200 -0.338 0.000 2.077 167 E HA -0.200 4.148 4.350 -0.005 0.000 0.193 167 E C 1.947 178.127 176.600 -0.701 0.000 0.989 167 E CA 1.372 57.466 56.400 -0.510 0.000 0.800 167 E CB -0.182 29.250 29.700 -0.447 0.000 0.746 167 E HN 0.357 nan 8.360 nan 0.000 0.452 168 c N 0.922 119.293 118.600 -0.380 0.000 2.468 168 c HA 0.048 4.615 4.570 -0.005 0.000 0.277 168 c C 1.040 175.087 174.090 -0.071 0.000 1.400 168 c CA 0.166 56.389 56.329 -0.178 0.000 1.770 168 c CB -0.697 41.780 42.510 -0.055 0.000 1.905 168 c HN 0.367 nan 8.230 nan 0.000 0.519 169 Q N 0.875 120.610 119.800 -0.108 0.000 2.963 169 Q HA 0.100 4.438 4.340 -0.005 0.000 0.262 169 Q C 0.919 176.871 176.000 -0.080 0.000 1.318 169 Q CA -0.195 55.599 55.803 -0.014 0.000 1.089 169 Q CB -0.050 28.714 28.738 0.044 0.000 1.424 169 Q HN 0.796 nan 8.270 nan 0.000 0.560 170 H N -0.952 118.162 119.070 0.074 0.000 2.829 170 H HA -0.339 4.214 4.556 -0.005 0.000 0.302 170 H C -0.300 175.027 175.328 -0.002 0.000 0.955 170 H CA 1.518 57.586 56.048 0.034 0.000 1.088 170 H CB -0.841 28.934 29.762 0.022 0.000 1.330 170 H HN 0.521 nan 8.280 nan 0.000 0.433 171 Y N -0.124 119.910 120.300 -0.444 0.000 2.483 171 Y HA 0.122 4.670 4.550 -0.004 0.000 0.243 171 Y C 1.775 177.372 175.900 -0.504 0.000 1.024 171 Y CA 1.082 58.871 58.100 -0.518 0.000 1.091 171 Y CB -0.358 37.826 38.460 -0.459 0.000 1.034 171 Y HN 0.087 nan 8.280 nan 0.000 0.475 172 Y N -0.732 119.672 120.300 0.174 0.000 2.610 172 Y HA 0.388 4.935 4.550 -0.005 0.000 0.254 172 Y C 1.234 177.211 175.900 0.127 0.000 1.110 172 Y CA -0.328 57.874 58.100 0.170 0.000 1.238 172 Y CB 0.341 38.955 38.460 0.256 0.000 1.322 172 Y HN 0.412 nan 8.280 nan 0.000 0.547 173 G N 0.796 109.705 108.800 0.182 0.000 2.614 173 G HA2 -0.365 3.592 3.960 -0.005 0.000 0.303 173 G HA3 -0.365 3.592 3.960 -0.005 0.000 0.303 173 G C 1.298 176.286 174.900 0.147 0.000 1.270 173 G CA 0.732 45.903 45.100 0.119 0.000 0.988 173 G HN 0.235 nan 8.290 nan 0.000 0.551 174 S N 0.998 116.770 115.700 0.120 0.000 2.603 174 S HA 0.109 4.576 4.470 -0.005 0.000 0.220 174 S C 1.838 176.524 174.600 0.144 0.000 0.967 174 S CA 1.301 59.571 58.200 0.117 0.000 0.920 174 S CB -0.041 63.204 63.200 0.076 0.000 0.773 174 S HN 0.560 nan 8.310 nan 0.000 0.529 175 E N 0.762 121.064 120.200 0.169 0.000 2.204 175 E HA -0.041 4.307 4.350 -0.005 0.000 0.194 175 E C 0.048 176.786 176.600 0.231 0.000 0.989 175 E CA 0.528 57.016 56.400 0.147 0.000 0.824 175 E CB 0.107 29.867 29.700 0.101 0.000 0.756 175 E HN 0.212 nan 8.360 nan 0.000 0.477 176 V N 2.492 122.593 119.914 0.312 0.000 2.461 176 V HA 0.059 4.176 4.120 -0.005 0.000 0.275 176 V C 0.652 176.911 176.094 0.275 0.000 1.047 176 V CA -0.117 62.370 62.300 0.312 0.000 0.955 176 V CB 1.070 33.038 31.823 0.242 0.000 0.988 176 V HN 0.238 nan 8.190 nan 0.000 0.471 177 T N 0.798 115.519 114.554 0.278 0.000 2.889 177 T HA 0.242 4.590 4.350 -0.005 0.000 0.278 177 T C 1.336 176.207 174.700 0.285 0.000 0.995 177 T CA 0.218 62.463 62.100 0.243 0.000 0.966 177 T CB 1.411 70.403 68.868 0.206 0.000 1.237 177 T HN 0.710 nan 8.240 nan 0.000 0.591 178 T N -1.835 112.775 114.554 0.094 0.000 3.035 178 T HA 0.075 4.422 4.350 -0.005 0.000 0.268 178 T C 1.218 175.875 174.700 -0.071 0.000 1.109 178 T CA 0.477 62.533 62.100 -0.073 0.000 1.119 178 T CB -0.438 68.391 68.868 -0.066 0.000 0.900 178 T HN 0.694 nan 8.240 nan 0.000 0.503 179 K N 0.510 120.943 120.400 0.055 0.000 2.476 179 K HA 0.361 4.678 4.320 -0.005 0.000 0.196 179 K C 0.161 176.857 176.600 0.159 0.000 1.025 179 K CA 0.113 56.427 56.287 0.044 0.000 1.138 179 K CB -0.041 32.539 32.500 0.132 0.000 0.860 179 K HN 0.443 nan 8.250 nan 0.000 0.515 180 M N 0.819 120.524 119.600 0.174 0.000 2.644 180 M HA 0.457 4.934 4.480 -0.005 0.000 0.304 180 M C -1.003 175.377 176.300 0.132 0.000 1.215 180 M CA -0.843 54.561 55.300 0.174 0.000 0.871 180 M CB 2.199 34.908 32.600 0.182 0.000 1.740 180 M HN -0.124 nan 8.290 nan 0.000 0.464 181 L N 0.627 121.895 121.223 0.074 0.000 2.408 181 L HA 0.579 4.917 4.340 -0.005 0.000 0.268 181 L C -1.277 175.604 176.870 0.017 0.000 0.986 181 L CA -0.804 54.042 54.840 0.009 0.000 0.820 181 L CB 2.314 44.403 42.059 0.049 0.000 1.303 181 L HN 0.762 nan 8.230 nan 0.000 0.411 182 c N 2.338 120.896 118.600 -0.070 0.000 2.370 182 c HA 0.918 5.485 4.570 -0.005 0.000 0.354 182 c C 0.492 174.614 174.090 0.054 0.000 1.218 182 c CA -0.416 55.927 56.329 0.023 0.000 2.154 182 c CB 0.724 43.236 42.510 0.003 0.000 2.391 182 c HN 0.880 nan 8.230 nan 0.000 0.540 183 A N 1.484 124.386 122.820 0.136 0.000 2.574 183 A HA 0.997 5.315 4.320 -0.005 0.000 0.297 183 A C -0.513 177.113 177.584 0.070 0.000 1.062 183 A CA 0.325 52.387 52.037 0.041 0.000 0.686 183 A CB 1.337 20.263 19.000 -0.123 0.000 1.285 183 A HN 1.806 nan 8.150 nan 0.000 0.403 184 A N -0.204 122.583 122.820 -0.055 0.000 5.767 184 A HA 0.568 4.885 4.320 -0.005 0.000 0.190 184 A C -0.017 177.401 177.584 -0.276 0.000 0.899 184 A CA 0.312 52.261 52.037 -0.147 0.000 0.816 184 A CB -0.500 18.342 19.000 -0.263 0.000 2.140 184 A HN 1.017 nan 8.150 nan 0.000 1.042 185 Q N -1.129 118.477 119.800 -0.323 0.000 2.253 185 Q HA -0.299 4.038 4.340 -0.005 0.000 0.216 185 Q C -0.571 175.464 176.000 0.058 0.000 0.967 185 Q CA 2.119 57.873 55.803 -0.083 0.000 1.030 185 Q CB -1.196 27.530 28.738 -0.019 0.000 1.299 185 Q HN 0.833 nan 8.270 nan 0.000 0.541 186 W N -1.197 120.097 121.300 -0.009 0.000 5.770 186 W HA -0.280 4.377 4.660 -0.005 0.000 0.389 186 W C 1.002 177.510 176.519 -0.018 0.000 1.469 186 W CA 0.776 58.109 57.345 -0.019 0.000 0.975 186 W CB -1.638 27.802 29.460 -0.033 0.000 2.622 186 W HN 0.092 nan 8.180 nan 0.000 1.500 187 K N -1.282 119.175 120.400 0.095 0.000 2.391 187 K HA 0.192 4.509 4.320 -0.005 0.000 0.197 187 K C 0.791 177.408 176.600 0.029 0.000 1.087 187 K CA 0.593 56.917 56.287 0.062 0.000 1.012 187 K CB 1.321 33.839 32.500 0.030 0.000 0.925 187 K HN 0.082 nan 8.250 nan 0.000 0.547 188 T N 0.564 115.125 114.554 0.012 0.000 2.900 188 T HA 0.459 4.807 4.350 -0.005 0.000 0.295 188 T C -1.991 172.719 174.700 0.017 0.000 1.044 188 T CA -0.458 61.639 62.100 -0.004 0.000 0.995 188 T CB 1.677 70.524 68.868 -0.036 0.000 1.072 188 T HN -0.001 nan 8.240 nan 0.000 0.473 189 D N 0.631 121.047 120.400 0.027 0.000 2.694 189 D HA 0.366 5.004 4.640 -0.005 0.000 0.260 189 D C -0.533 175.800 176.300 0.055 0.000 1.250 189 D CA -0.241 53.795 54.000 0.060 0.000 0.763 189 D CB 1.763 42.615 40.800 0.087 0.000 1.311 189 D HN 0.609 nan 8.370 nan 0.000 0.420 190 S N -0.121 115.627 115.700 0.080 0.000 2.600 190 S HA 0.645 5.112 4.470 -0.005 0.000 0.265 190 S C 0.194 174.823 174.600 0.047 0.000 1.325 190 S CA -0.422 57.815 58.200 0.061 0.000 1.002 190 S CB 1.199 64.433 63.200 0.055 0.000 0.921 190 S HN 0.665 nan 8.310 nan 0.000 0.554 191 c N 0.125 118.757 118.600 0.053 0.000 3.336 191 c HA 0.482 5.049 4.570 -0.005 0.000 0.339 191 c C -0.613 173.537 174.090 0.101 0.000 1.468 191 c CA -0.582 55.791 56.329 0.074 0.000 1.287 191 c CB 1.272 43.830 42.510 0.081 0.000 1.682 191 c HN 1.075 nan 8.230 nan 0.000 0.451 192 Q N 0.522 120.405 119.800 0.139 0.000 2.283 192 Q HA 0.359 4.696 4.340 -0.005 0.000 0.301 192 Q C 1.121 177.257 176.000 0.227 0.000 1.063 192 Q CA 1.873 57.791 55.803 0.192 0.000 0.952 192 Q CB 0.218 29.088 28.738 0.220 0.000 1.166 192 Q HN 1.616 nan 8.270 nan 0.000 0.381 193 G N 3.844 112.746 108.800 0.171 0.000 2.234 193 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.235 193 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.235 193 G C 0.382 175.286 174.900 0.007 0.000 0.997 193 G CA 0.247 45.327 45.100 -0.034 0.000 0.623 193 G HN 0.762 nan 8.290 nan 0.000 0.514 194 D N 1.152 121.587 120.400 0.057 0.000 2.347 194 D HA 0.164 4.801 4.640 -0.005 0.000 0.213 194 D C 1.332 177.697 176.300 0.109 0.000 0.985 194 D CA 0.743 54.800 54.000 0.095 0.000 0.879 194 D CB 0.058 40.900 40.800 0.070 0.000 0.919 194 D HN 0.387 nan 8.370 nan 0.000 0.526 195 S N -0.345 115.405 115.700 0.083 0.000 2.573 195 S HA 0.237 4.705 4.470 -0.005 0.000 0.297 195 S C 1.609 176.180 174.600 -0.048 0.000 1.280 195 S CA 0.815 59.038 58.200 0.038 0.000 1.061 195 S CB 0.857 64.097 63.200 0.066 0.000 0.812 195 S HN 0.488 nan 8.310 nan 0.000 0.500 196 G N 2.253 111.020 108.800 -0.055 0.000 2.268 196 G HA2 -0.201 3.757 3.960 -0.005 0.000 0.240 196 G HA3 -0.201 3.757 3.960 -0.005 0.000 0.240 196 G C 0.459 175.400 174.900 0.067 0.000 1.010 196 G CA 0.004 45.073 45.100 -0.052 0.000 0.618 196 G HN 1.156 nan 8.290 nan 0.000 0.516 197 G N 1.083 109.980 108.800 0.161 0.000 2.634 197 G HA2 0.557 4.514 3.960 -0.005 0.000 0.255 197 G HA3 0.557 4.514 3.960 -0.005 0.000 0.255 197 G C -1.948 173.114 174.900 0.270 0.000 1.205 197 G CA -0.165 45.112 45.100 0.295 0.000 0.884 197 G HN 0.368 nan 8.290 nan 0.000 0.549 198 P HA 0.199 nan 4.420 nan 0.000 0.280 198 P C -0.756 176.666 177.300 0.203 0.000 1.244 198 P CA -0.489 62.764 63.100 0.256 0.000 0.784 198 P CB 1.696 33.615 31.700 0.366 0.000 0.913 199 L N 5.286 126.574 121.223 0.108 0.000 2.255 199 L HA 0.299 4.636 4.340 -0.005 0.000 0.289 199 L C -0.798 176.043 176.870 -0.049 0.000 1.046 199 L CA -0.433 54.380 54.840 -0.045 0.000 0.816 199 L CB 0.794 42.658 42.059 -0.324 0.000 1.197 199 L HN 0.056 nan 8.230 nan 0.000 0.427 200 V N 5.247 125.149 119.914 -0.021 0.000 2.370 200 V HA 0.400 4.517 4.120 -0.005 0.000 0.279 200 V C -0.209 175.847 176.094 -0.063 0.000 1.029 200 V CA -0.368 61.899 62.300 -0.056 0.000 0.870 200 V CB 1.015 32.833 31.823 -0.009 0.000 0.984 200 V HN 0.913 nan 8.190 nan 0.000 0.451 201 c N 2.937 121.488 118.600 -0.082 0.000 2.493 201 c HA 0.545 5.113 4.570 -0.005 0.000 0.326 201 c C 0.781 174.833 174.090 -0.063 0.000 1.200 201 c CA -0.783 55.507 56.329 -0.065 0.000 1.739 201 c CB 1.618 44.090 42.510 -0.062 0.000 2.300 201 c HN 0.773 nan 8.230 nan 0.000 0.500 202 S N 1.959 117.632 115.700 -0.045 0.000 2.430 202 S HA 0.415 4.883 4.470 -0.005 0.000 0.282 202 S C -0.611 173.967 174.600 -0.037 0.000 1.186 202 S CA -0.190 57.986 58.200 -0.039 0.000 1.060 202 S CB -0.337 62.849 63.200 -0.024 0.000 0.966 202 S HN 0.610 nan 8.310 nan 0.000 0.501 203 L N 5.737 126.936 121.223 -0.040 0.000 2.342 203 L HA 0.366 4.704 4.340 -0.005 0.000 0.276 203 L C 0.124 176.979 176.870 -0.025 0.000 0.997 203 L CA -0.249 54.573 54.840 -0.031 0.000 0.838 203 L CB 0.891 42.932 42.059 -0.031 0.000 1.224 203 L HN 0.874 nan 8.230 nan 0.000 0.416 204 Q N 2.990 122.778 119.800 -0.020 0.000 2.475 204 Q HA -0.243 4.094 4.340 -0.005 0.000 0.280 204 Q C 0.921 176.912 176.000 -0.016 0.000 1.234 204 Q CA 0.743 56.536 55.803 -0.016 0.000 0.873 204 Q CB -1.497 27.234 28.738 -0.013 0.000 1.256 204 Q HN 1.175 nan 8.270 nan 0.000 0.475 205 G N -0.272 108.517 108.800 -0.017 0.000 2.141 205 G HA2 -0.337 3.620 3.960 -0.005 0.000 0.242 205 G HA3 -0.337 3.620 3.960 -0.005 0.000 0.242 205 G C -0.042 174.848 174.900 -0.017 0.000 0.982 205 G CA 0.346 45.438 45.100 -0.013 0.000 0.662 205 G HN 0.320 nan 8.290 nan 0.000 0.527 206 R N -0.102 120.381 120.500 -0.027 0.000 2.534 206 R HA 0.620 4.957 4.340 -0.005 0.000 0.301 206 R C 0.625 176.886 176.300 -0.065 0.000 0.961 206 R CA -0.990 55.086 56.100 -0.040 0.000 0.871 206 R CB 0.467 30.743 30.300 -0.041 0.000 1.170 206 R HN 0.108 nan 8.270 nan 0.000 0.446 207 M N 2.927 122.475 119.600 -0.087 0.000 2.356 207 M HA 0.108 4.585 4.480 -0.005 0.000 0.348 207 M C -0.475 175.693 176.300 -0.220 0.000 1.595 207 M CA 0.847 56.052 55.300 -0.158 0.000 1.095 207 M CB 0.489 32.959 32.600 -0.217 0.000 1.963 207 M HN 0.542 nan 8.290 nan 0.000 0.459 208 T N 4.058 118.496 114.554 -0.194 0.000 2.861 208 T HA 0.425 4.772 4.350 -0.005 0.000 0.287 208 T C -0.418 174.175 174.700 -0.178 0.000 1.003 208 T CA -0.657 61.345 62.100 -0.162 0.000 0.977 208 T CB 1.936 70.749 68.868 -0.091 0.000 0.996 208 T HN 0.523 nan 8.240 nan 0.000 0.448 209 L N 3.872 124.992 121.223 -0.173 0.000 2.462 209 L HA 0.279 4.616 4.340 -0.005 0.000 0.283 209 L C 1.339 178.180 176.870 -0.048 0.000 1.166 209 L CA 0.779 55.547 54.840 -0.121 0.000 0.964 209 L CB -0.395 41.606 42.059 -0.098 0.000 1.294 209 L HN 0.739 nan 8.230 nan 0.000 0.449 210 T N 2.184 116.709 114.554 -0.047 0.000 2.894 210 T HA 0.234 4.581 4.350 -0.005 0.000 0.258 210 T C 0.681 175.388 174.700 0.012 0.000 1.043 210 T CA 0.851 62.940 62.100 -0.019 0.000 1.141 210 T CB 0.056 68.897 68.868 -0.045 0.000 0.873 210 T HN 0.665 nan 8.240 nan 0.000 0.449 211 G N -0.157 108.642 108.800 -0.001 0.000 2.658 211 G HA2 0.698 4.656 3.960 -0.005 0.000 0.292 211 G HA3 0.698 4.656 3.960 -0.005 0.000 0.292 211 G C -1.630 173.356 174.900 0.142 0.000 1.320 211 G CA -0.749 44.395 45.100 0.074 0.000 0.933 211 G HN 0.282 nan 8.290 nan 0.000 0.476 212 I N 0.834 121.529 120.570 0.209 0.000 2.466 212 I HA 0.215 4.382 4.170 -0.005 0.000 0.289 212 I C 0.041 176.290 176.117 0.221 0.000 1.026 212 I CA -0.969 60.438 61.300 0.179 0.000 1.078 212 I CB 2.299 40.334 38.000 0.059 0.000 1.249 212 I HN 0.129 nan 8.210 nan 0.000 0.429 213 V N 5.350 125.393 119.914 0.213 0.000 2.539 213 V HA -0.082 4.035 4.120 -0.005 0.000 0.300 213 V C 0.907 176.983 176.094 -0.029 0.000 1.019 213 V CA 0.935 63.231 62.300 -0.007 0.000 1.160 213 V CB 0.623 32.484 31.823 0.063 0.000 0.901 213 V HN 0.985 nan 8.190 nan 0.000 0.481 214 S N 5.056 120.680 115.700 -0.127 0.000 3.429 214 S HA 0.328 4.795 4.470 -0.005 0.000 0.237 214 S C 0.006 174.784 174.600 0.296 0.000 1.037 214 S CA 0.108 58.396 58.200 0.147 0.000 0.806 214 S CB 0.561 63.886 63.200 0.209 0.000 0.882 214 S HN 0.895 nan 8.310 nan 0.000 0.556 215 W N -0.014 121.209 121.300 -0.128 0.000 2.874 215 W HA 0.625 5.282 4.660 -0.005 0.000 0.403 215 W C -0.464 175.939 176.519 -0.192 0.000 1.144 215 W CA -0.454 56.810 57.345 -0.135 0.000 1.175 215 W CB 0.309 29.673 29.460 -0.160 0.000 1.483 215 W HN 0.668 nan 8.180 nan 0.000 0.591 216 G N 0.930 109.817 108.800 0.145 0.000 2.325 216 G HA2 0.398 4.355 3.960 -0.005 0.000 0.297 216 G HA3 0.398 4.355 3.960 -0.005 0.000 0.297 216 G C -2.106 172.927 174.900 0.221 0.000 1.448 216 G CA -0.897 44.207 45.100 0.007 0.000 0.838 216 G HN 0.764 nan 8.290 nan 0.000 0.579 220 c N 0.362 118.997 118.600 0.058 0.000 2.381 220 c HA 0.743 5.310 4.570 -0.005 0.000 0.328 220 c C 0.919 175.052 174.090 0.071 0.000 1.190 220 c CA 0.509 56.878 56.329 0.067 0.000 1.369 220 c CB -0.027 42.522 42.510 0.065 0.000 2.029 220 c HN 2.447 nan 8.230 nan 0.000 0.448 221 A N 3.598 126.481 122.820 0.105 0.000 2.667 221 A HA -0.156 4.161 4.320 -0.005 0.000 0.298 221 A C 0.313 177.966 177.584 0.115 0.000 1.483 221 A CA 1.122 53.250 52.037 0.151 0.000 0.738 221 A CB -1.853 17.216 19.000 0.115 0.000 1.067 221 A HN 0.846 nan 8.150 nan 0.000 0.451 222 L N -1.013 120.238 121.223 0.048 0.000 2.591 222 L HA 0.259 4.596 4.340 -0.005 0.000 0.197 222 L C 1.563 178.190 176.870 -0.405 0.000 1.537 222 L CA -0.032 54.738 54.840 -0.117 0.000 3.045 222 L CB -0.459 41.524 42.059 -0.126 0.000 2.859 222 L HN 0.437 nan 8.230 nan 0.000 0.957 223 D N 0.608 119.621 120.400 -2.311 0.000 2.991 223 D HA -0.186 4.451 4.640 -0.005 0.000 0.210 223 D C -0.205 175.241 176.300 -1.423 0.000 1.181 223 D CA 1.290 54.280 54.000 -1.683 0.000 0.770 223 D CB -0.573 39.665 40.800 -0.937 0.000 1.017 223 D HN 0.191 nan 8.370 nan 0.000 0.389 224 K N -0.064 119.752 120.400 -0.973 0.000 2.646 224 K HA 0.347 4.664 4.320 -0.005 0.000 0.210 224 K C -2.617 173.995 176.600 0.021 0.000 1.020 224 K CA -1.545 54.444 56.287 -0.497 0.000 1.040 224 K CB 2.023 34.355 32.500 -0.281 0.000 1.253 224 K HN -0.002 nan 8.250 nan 0.000 0.532 225 P HA 0.075 nan 4.420 nan 0.000 0.274 225 P C 0.409 177.821 177.300 0.186 0.000 1.246 225 P CA -0.254 63.035 63.100 0.315 0.000 0.795 225 P CB 0.686 32.566 31.700 0.300 0.000 1.006 226 G N 0.328 109.197 108.800 0.115 0.000 2.398 226 G HA2 0.403 4.360 3.960 -0.005 0.000 0.246 226 G HA3 0.403 4.360 3.960 -0.005 0.000 0.246 226 G C -0.618 174.122 174.900 -0.267 0.000 1.289 226 G CA -0.192 44.851 45.100 -0.094 0.000 0.869 226 G HN 0.318 nan 8.290 nan 0.000 0.543 227 V N 2.125 121.588 119.914 -0.752 0.000 2.581 227 V HA 0.538 4.656 4.120 -0.005 0.000 0.303 227 V C -0.922 174.679 176.094 -0.821 0.000 1.041 227 V CA -0.821 60.967 62.300 -0.853 0.000 0.907 227 V CB 1.193 31.948 31.823 -1.780 0.000 0.994 227 V HN 0.636 nan 8.190 nan 0.000 0.442 228 Y N 0.159 120.329 120.300 -0.217 0.000 2.477 228 Y HA 0.466 5.013 4.550 -0.005 0.000 0.347 228 Y C 0.731 176.629 175.900 -0.004 0.000 0.981 228 Y CA -0.879 57.180 58.100 -0.069 0.000 1.033 228 Y CB 1.901 40.335 38.460 -0.043 0.000 1.245 228 Y HN 0.578 nan 8.280 nan 0.000 0.455 229 T N 3.066 117.707 114.554 0.146 0.000 2.871 229 T HA 0.032 4.379 4.350 -0.005 0.000 0.296 229 T C 0.380 175.181 174.700 0.168 0.000 0.998 229 T CA -0.090 62.080 62.100 0.116 0.000 1.162 229 T CB -0.016 68.817 68.868 -0.059 0.000 0.947 229 T HN 0.422 nan 8.240 nan 0.000 0.536 230 R N 4.033 124.670 120.500 0.229 0.000 2.608 230 R HA 0.221 4.558 4.340 -0.005 0.000 0.277 230 R C 1.160 177.651 176.300 0.319 0.000 1.341 230 R CA -0.301 55.912 56.100 0.189 0.000 1.199 230 R CB -0.339 29.979 30.300 0.029 0.000 1.156 230 R HN 0.543 nan 8.270 nan 0.000 0.558 231 V N 2.152 122.209 119.914 0.239 0.000 2.278 231 V HA -0.354 3.763 4.120 -0.005 0.000 0.251 231 V C 2.265 178.522 176.094 0.271 0.000 1.062 231 V CA 2.432 64.883 62.300 0.252 0.000 1.038 231 V CB -0.533 31.365 31.823 0.125 0.000 0.646 231 V HN 0.894 nan 8.190 nan 0.000 0.447 232 S N -0.422 115.397 115.700 0.200 0.000 2.462 232 S HA -0.272 4.196 4.470 -0.005 0.000 0.243 232 S C 1.549 176.195 174.600 0.076 0.000 1.003 232 S CA 1.847 60.125 58.200 0.130 0.000 0.970 232 S CB -0.633 62.655 63.200 0.147 0.000 0.762 232 S HN 0.764 nan 8.310 nan 0.000 0.510 233 H N -0.708 118.349 119.070 -0.022 0.000 2.551 233 H HA 0.410 4.963 4.556 -0.005 0.000 0.271 233 H C -0.117 174.989 175.328 -0.371 0.000 0.984 233 H CA -0.487 55.448 56.048 -0.187 0.000 1.164 233 H CB -0.118 29.559 29.762 -0.141 0.000 1.437 233 H HN 0.548 nan 8.280 nan 0.000 0.550 234 F N -0.582 119.437 119.950 0.115 0.000 2.735 234 F HA 0.207 4.732 4.527 -0.004 0.000 0.308 234 F C 1.272 177.173 175.800 0.168 0.000 1.112 234 F CA -0.056 58.037 58.000 0.155 0.000 1.235 234 F CB 0.257 39.334 39.000 0.128 0.000 1.027 234 F HN 0.029 nan 8.300 nan 0.000 0.528 235 L N 0.689 121.998 121.223 0.143 0.000 2.079 235 L HA -0.139 4.198 4.340 -0.005 0.000 0.210 235 L C -0.482 176.450 176.870 0.103 0.000 1.081 235 L CA 1.486 56.377 54.840 0.086 0.000 0.752 235 L CB -1.620 40.415 42.059 -0.040 0.000 0.896 235 L HN 0.098 nan 8.230 nan 0.000 0.433 236 P HA -0.182 nan 4.420 nan 0.000 0.215 236 P C 1.284 178.691 177.300 0.179 0.000 1.157 236 P CA 1.002 64.162 63.100 0.099 0.000 0.856 236 P CB -0.100 31.654 31.700 0.089 0.000 0.786 237 W N 0.726 122.104 121.300 0.130 0.000 2.318 237 W HA -0.226 4.431 4.660 -0.005 0.000 0.313 237 W C 1.968 178.609 176.519 0.203 0.000 1.221 237 W CA 1.662 59.136 57.345 0.215 0.000 1.266 237 W CB -0.902 28.739 29.460 0.302 0.000 1.150 237 W HN -0.206 nan 8.180 nan 0.000 0.496 238 I N 0.281 121.070 120.570 0.365 0.000 2.090 238 I HA -0.355 3.812 4.170 -0.005 0.000 0.236 238 I C 2.712 178.726 176.117 -0.171 0.000 1.064 238 I CA 1.820 63.158 61.300 0.064 0.000 1.324 238 I CB -0.868 37.230 38.000 0.162 0.000 1.044 238 I HN -0.088 nan 8.210 nan 0.000 0.399 239 R N 0.788 121.234 120.500 -0.090 0.000 2.119 239 R HA -0.219 4.118 4.340 -0.005 0.000 0.246 239 R C 2.531 178.705 176.300 -0.210 0.000 1.146 239 R CA 2.173 58.188 56.100 -0.141 0.000 0.962 239 R CB -0.655 29.599 30.300 -0.077 0.000 0.863 239 R HN 0.553 nan 8.270 nan 0.000 0.442 240 S N -0.453 115.113 115.700 -0.223 0.000 2.387 240 S HA -0.113 4.354 4.470 -0.005 0.000 0.226 240 S C 1.467 175.761 174.600 -0.510 0.000 1.026 240 S CA 1.044 59.042 58.200 -0.336 0.000 0.972 240 S CB -0.277 62.708 63.200 -0.360 0.000 0.814 240 S HN 0.451 nan 8.310 nan 0.000 0.477 241 H N 1.627 120.354 119.070 -0.572 0.000 2.548 241 H HA 0.203 4.756 4.556 -0.005 0.000 0.265 241 H C 1.467 176.353 175.328 -0.737 0.000 0.969 241 H CA 1.220 56.878 56.048 -0.649 0.000 1.155 241 H CB 0.064 29.253 29.762 -0.955 0.000 1.394 241 H HN 0.650 nan 8.280 nan 0.000 0.570 242 T N -2.147 111.999 114.554 -0.680 0.000 3.287 242 T HA 0.308 4.655 4.350 -0.005 0.000 0.253 242 T C 0.674 175.160 174.700 -0.358 0.000 0.975 242 T CA -0.314 61.222 62.100 -0.940 0.000 0.912 242 T CB 0.332 68.573 68.868 -1.045 0.000 1.071 242 T HN 0.155 nan 8.240 nan 0.000 0.578 243 K N 0.854 121.123 120.400 -0.218 0.000 3.794 243 K HA 0.406 4.723 4.320 -0.005 0.000 0.302 243 K C -0.251 176.336 176.600 -0.022 0.000 0.990 243 K CA -0.685 55.547 56.287 -0.092 0.000 1.564 243 K CB 0.705 33.129 32.500 -0.128 0.000 3.353 243 K HN 0.152 nan 8.250 nan 0.000 1.009 244 E N 0.993 121.160 120.200 -0.055 0.000 3.568 244 E HA 0.280 4.627 4.350 -0.005 0.000 0.213 244 E C -1.476 175.096 176.600 -0.046 0.000 1.197 244 E CA 0.013 56.397 56.400 -0.025 0.000 1.126 244 E CB 0.732 30.418 29.700 -0.023 0.000 1.285 244 E HN 0.491 nan 8.360 nan 0.000 0.418 245 E N 0.000 120.173 120.200 -0.045 0.000 2.725 245 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 245 E CA 0.000 nan 56.400 nan 0.000 0.976 245 E CB 0.000 nan 29.700 nan 0.000 0.812 245 E HN 0.000 nan 8.360 nan 0.000 0.440