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 1xa9_1_A DATA FIRST_RESID 4 DATA SEQUENCE SKHGLKEEMT MKYHMEGCVN GHKFVITGEG IGYPFKGKQT INLCVIEGGP DATA SEQUENCE LPFSEDILSA GFXXXDRIFT EYPQDIVDYF KNSCPAGYTW GRSFLFEDGA DATA SEQUENCE VCICNVDITV SVKENCIYHK SIFNGMNFPA DGPVMKKMTT NWEASCEKIM DATA SEQUENCE PVPKQGILKG DVSMYLLLKD GGRYRCQFDT VYKAKSVPSK MPEWHFIQHK DATA SEQUENCE LLREDRSDAK NQKWQLTEHA IAFPSAL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.602 174.600 0.003 0.000 1.055 4 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 4 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 5 K N 0.201 120.608 120.400 0.011 0.000 2.688 5 K HA 0.200 4.521 4.320 0.000 0.000 0.270 5 K C -0.875 175.782 176.600 0.095 0.000 1.013 5 K CA -0.910 55.422 56.287 0.075 0.000 0.924 5 K CB 0.044 32.600 32.500 0.093 0.000 1.378 5 K HN 0.061 nan 8.250 nan 0.000 0.402 6 H N 0.905 120.053 119.070 0.130 0.000 2.536 6 H HA 0.161 4.717 4.556 0.000 0.000 0.276 6 H C 0.994 176.360 175.328 0.063 0.000 1.019 6 H CA 1.846 57.955 56.048 0.101 0.000 1.159 6 H CB 0.405 30.258 29.762 0.153 0.000 1.373 6 H HN 1.026 nan 8.280 nan 0.000 0.584 7 G N 0.068 108.987 108.800 0.198 0.000 2.380 7 G HA2 -0.183 3.777 3.960 0.000 0.000 0.197 7 G HA3 -0.183 3.777 3.960 0.000 0.000 0.197 7 G C -0.005 174.969 174.900 0.123 0.000 1.001 7 G CA 0.070 45.249 45.100 0.131 0.000 0.668 7 G HN 0.251 nan 8.290 nan 0.000 0.483 8 L N 0.462 121.793 121.223 0.180 0.000 2.313 8 L HA 0.815 5.155 4.340 0.000 0.000 0.268 8 L C 0.174 177.216 176.870 0.286 0.000 1.010 8 L CA -1.215 53.738 54.840 0.189 0.000 0.814 8 L CB 1.510 43.639 42.059 0.115 0.000 1.304 8 L HN -0.133 nan 8.230 nan 0.000 0.441 9 K N 0.299 120.861 120.400 0.270 0.000 2.352 9 K HA 0.339 4.659 4.320 0.000 0.000 0.240 9 K C 0.340 177.151 176.600 0.353 0.000 1.017 9 K CA -0.750 55.684 56.287 0.245 0.000 0.851 9 K CB 1.818 34.408 32.500 0.149 0.000 1.261 9 K HN 0.521 nan 8.250 nan 0.000 0.451 10 E N 0.816 121.171 120.200 0.259 0.000 2.267 10 E HA -0.179 4.171 4.350 0.000 0.000 0.197 10 E C 0.008 176.883 176.600 0.460 0.000 0.998 10 E CA 1.154 57.770 56.400 0.359 0.000 0.830 10 E CB 0.291 30.109 29.700 0.197 0.000 0.751 10 E HN 0.374 nan 8.360 nan 0.000 0.491 11 E N 0.538 120.925 120.200 0.312 0.000 2.265 11 E HA 0.267 4.617 4.350 0.000 0.000 0.262 11 E C -0.969 175.679 176.600 0.080 0.000 0.889 11 E CA -0.198 56.321 56.400 0.198 0.000 0.789 11 E CB 0.920 30.842 29.700 0.370 0.000 1.221 11 E HN -0.052 nan 8.360 nan 0.000 0.414 12 M N 1.168 120.773 119.600 0.009 0.000 2.792 12 M HA 0.529 5.010 4.480 0.000 0.000 0.290 12 M C -0.221 176.074 176.300 -0.008 0.000 1.155 12 M CA -0.962 54.360 55.300 0.037 0.000 0.781 12 M CB 2.067 34.721 32.600 0.091 0.000 1.741 12 M HN 0.468 nan 8.290 nan 0.000 0.473 13 T N 0.011 114.562 114.554 -0.004 0.000 2.907 13 T HA 0.850 5.200 4.350 0.000 0.000 0.292 13 T C -0.699 173.965 174.700 -0.059 0.000 1.043 13 T CA -1.017 61.064 62.100 -0.032 0.000 1.003 13 T CB 1.722 70.564 68.868 -0.042 0.000 1.084 13 T HN 0.642 nan 8.240 nan 0.000 0.483 14 M N 0.660 120.231 119.600 -0.048 0.000 2.518 14 M HA 0.621 5.101 4.480 0.000 0.000 0.300 14 M C -1.413 174.709 176.300 -0.296 0.000 1.175 14 M CA -0.948 54.264 55.300 -0.148 0.000 0.890 14 M CB 2.091 34.774 32.600 0.138 0.000 1.710 14 M HN 0.564 nan 8.290 nan 0.000 0.453 15 K N 1.869 121.955 120.400 -0.523 0.000 2.259 15 K HA 0.742 5.062 4.320 0.000 0.000 0.252 15 K C -1.830 174.509 176.600 -0.434 0.000 0.936 15 K CA -0.525 55.584 56.287 -0.297 0.000 0.810 15 K CB 2.325 34.810 32.500 -0.025 0.000 1.143 15 K HN 0.663 nan 8.250 nan 0.000 0.427 16 Y N 0.573 121.046 120.300 0.289 0.000 2.406 16 Y HA 0.252 4.803 4.550 0.000 0.000 0.340 16 Y C -0.186 175.927 175.900 0.355 0.000 0.975 16 Y CA -0.895 57.418 58.100 0.355 0.000 1.056 16 Y CB 1.739 40.391 38.460 0.319 0.000 1.210 16 Y HN 0.524 nan 8.280 nan 0.000 0.448 17 H N 5.154 124.453 119.070 0.383 0.000 3.092 17 H HA 0.393 4.949 4.556 0.000 0.000 0.308 17 H C -1.768 173.707 175.328 0.245 0.000 1.047 17 H CA -0.458 55.754 56.048 0.274 0.000 1.466 17 H CB 1.163 31.028 29.762 0.173 0.000 1.597 17 H HN 0.882 nan 8.280 nan 0.000 0.512 18 M N 4.315 123.855 119.600 -0.099 0.000 2.336 18 M HA 0.367 4.847 4.480 0.000 0.000 0.342 18 M C -1.148 175.047 176.300 -0.176 0.000 1.128 18 M CA -0.405 54.858 55.300 -0.062 0.000 1.016 18 M CB 1.428 34.068 32.600 0.067 0.000 1.665 18 M HN 0.541 nan 8.290 nan 0.000 0.445 19 E N 2.946 123.062 120.200 -0.140 0.000 2.199 19 E HA 0.652 5.002 4.350 0.000 0.000 0.265 19 E C -0.783 175.655 176.600 -0.271 0.000 0.882 19 E CA -0.541 55.748 56.400 -0.186 0.000 0.759 19 E CB 2.365 32.018 29.700 -0.079 0.000 1.148 19 E HN 0.947 nan 8.360 nan 0.000 0.412 20 G N 0.387 108.766 108.800 -0.702 0.000 2.788 20 G HA2 0.529 4.490 3.960 0.000 0.000 0.293 20 G HA3 0.529 4.490 3.960 0.000 0.000 0.293 20 G C -1.569 172.856 174.900 -0.793 0.000 1.392 20 G CA -0.442 44.198 45.100 -0.767 0.000 0.810 20 G HN 0.544 nan 8.290 nan 0.000 0.508 21 C N 0.396 119.531 119.300 -0.276 0.000 2.887 21 C HA 0.607 5.067 4.460 0.000 0.000 0.379 21 C C -1.061 174.058 174.990 0.215 0.000 1.064 21 C CA -0.362 58.665 59.018 0.015 0.000 1.282 21 C CB -0.061 27.670 27.740 -0.015 0.000 1.749 21 C HN 0.630 nan 8.230 nan 0.000 0.489 22 V N 6.707 126.856 119.914 0.392 0.000 2.448 22 V HA 0.500 4.621 4.120 0.000 0.000 0.295 22 V C 0.201 176.459 176.094 0.274 0.000 1.025 22 V CA -0.326 62.126 62.300 0.254 0.000 0.859 22 V CB 1.675 33.410 31.823 -0.145 0.000 0.988 22 V HN 0.946 nan 8.190 nan 0.000 0.431 23 N N 4.052 122.888 118.700 0.226 0.000 2.707 23 N HA -0.219 4.521 4.740 0.000 0.000 0.253 23 N C 1.203 176.830 175.510 0.195 0.000 0.998 23 N CA 1.645 54.814 53.050 0.199 0.000 0.751 23 N CB -1.080 37.532 38.487 0.208 0.000 0.920 23 N HN 1.469 nan 8.380 nan 0.000 0.539 24 G N -1.400 107.503 108.800 0.173 0.000 2.212 24 G HA2 -0.396 3.565 3.960 0.000 0.000 0.266 24 G HA3 -0.396 3.565 3.960 0.000 0.000 0.266 24 G C -0.070 174.946 174.900 0.192 0.000 0.978 24 G CA 0.795 45.981 45.100 0.144 0.000 0.632 24 G HN 0.931 nan 8.290 nan 0.000 0.537 25 H N 0.924 120.107 119.070 0.188 0.000 2.652 25 H HA 0.651 5.207 4.556 0.000 0.000 0.298 25 H C 0.536 176.042 175.328 0.296 0.000 1.076 25 H CA -0.519 55.671 56.048 0.237 0.000 1.360 25 H CB 0.462 30.396 29.762 0.287 0.000 1.421 25 H HN 0.142 nan 8.280 nan 0.000 0.464 26 K N 4.335 124.724 120.400 -0.020 0.000 2.154 26 K HA 0.320 4.640 4.320 0.000 0.000 0.264 26 K C -1.121 175.542 176.600 0.105 0.000 1.008 26 K CA -0.051 56.214 56.287 -0.037 0.000 0.937 26 K CB 0.575 33.016 32.500 -0.098 0.000 1.002 26 K HN 0.543 nan 8.250 nan 0.000 0.469 27 F N -2.255 117.779 119.950 0.139 0.000 2.744 27 F HA 0.598 5.126 4.527 0.000 0.000 0.311 27 F C -1.640 174.231 175.800 0.119 0.000 1.144 27 F CA -1.354 56.747 58.000 0.168 0.000 0.938 27 F CB 0.745 39.930 39.000 0.310 0.000 1.292 27 F HN 0.126 nan 8.300 nan 0.000 0.444 28 V N 2.753 122.862 119.914 0.324 0.000 2.823 28 V HA 0.709 4.829 4.120 0.000 0.000 0.312 28 V C -0.498 175.741 176.094 0.242 0.000 1.072 28 V CA -0.770 61.633 62.300 0.172 0.000 0.937 28 V CB 2.028 33.902 31.823 0.085 0.000 1.013 28 V HN 0.788 nan 8.190 nan 0.000 0.430 29 I N 2.616 123.278 120.570 0.153 0.000 2.802 29 I HA 0.647 4.818 4.170 0.000 0.000 0.298 29 I C -0.520 175.665 176.117 0.113 0.000 1.176 29 I CA -0.405 60.998 61.300 0.172 0.000 1.025 29 I CB 2.925 41.128 38.000 0.339 0.000 1.243 29 I HN 0.772 nan 8.210 nan 0.000 0.424 30 T N 0.921 115.518 114.554 0.071 0.000 2.893 30 T HA 0.872 5.222 4.350 0.000 0.000 0.293 30 T C -0.447 174.265 174.700 0.019 0.000 1.027 30 T CA -0.821 61.355 62.100 0.125 0.000 0.988 30 T CB 2.119 71.077 68.868 0.151 0.000 1.043 30 T HN 0.874 nan 8.240 nan 0.000 0.461 31 G N 0.978 109.859 108.800 0.136 0.000 2.694 31 G HA2 0.733 4.694 3.960 0.000 0.000 0.290 31 G HA3 0.733 4.694 3.960 0.000 0.000 0.290 31 G C -1.769 173.304 174.900 0.287 0.000 1.386 31 G CA -0.965 44.163 45.100 0.046 0.000 0.872 31 G HN 0.790 nan 8.290 nan 0.000 0.475 32 E N -1.134 119.166 120.200 0.167 0.000 2.392 32 E HA 0.641 4.992 4.350 0.000 0.000 0.279 32 E C -0.520 176.148 176.600 0.114 0.000 0.964 32 E CA -0.900 55.609 56.400 0.181 0.000 0.777 32 E CB 2.663 32.406 29.700 0.070 0.000 1.249 32 E HN 1.013 nan 8.360 nan 0.000 0.449 33 G N 0.616 109.492 108.800 0.125 0.000 2.488 33 G HA2 0.622 4.583 3.960 0.000 0.000 0.301 33 G HA3 0.622 4.583 3.960 0.000 0.000 0.301 33 G C -1.606 173.290 174.900 -0.007 0.000 1.339 33 G CA -0.685 44.436 45.100 0.036 0.000 0.803 33 G HN 0.563 nan 8.290 nan 0.000 0.482 34 I N -2.290 118.236 120.570 -0.074 0.000 2.769 34 I HA 0.958 5.128 4.170 0.000 0.000 0.298 34 I C -0.099 175.834 176.117 -0.306 0.000 1.128 34 I CA -0.967 60.248 61.300 -0.141 0.000 1.031 34 I CB 2.300 40.245 38.000 -0.092 0.000 1.235 34 I HN 1.121 nan 8.210 nan 0.000 0.423 35 G N 3.589 112.115 108.800 -0.456 0.000 2.684 35 G HA2 0.615 4.576 3.960 0.000 0.000 0.290 35 G HA3 0.615 4.576 3.960 0.000 0.000 0.290 35 G C -2.223 172.270 174.900 -0.678 0.000 1.425 35 G CA -0.658 44.104 45.100 -0.564 0.000 0.822 35 G HN 0.616 nan 8.290 nan 0.000 0.482 36 Y N 0.836 121.372 120.300 0.393 0.000 2.748 36 Y HA 0.324 4.874 4.550 0.000 0.000 0.359 36 Y C -1.634 174.502 175.900 0.394 0.000 1.030 36 Y CA -2.015 56.303 58.100 0.363 0.000 1.169 36 Y CB 1.918 40.520 38.460 0.235 0.000 1.127 36 Y HN 0.344 nan 8.280 nan 0.000 0.644 37 P HA -0.262 nan 4.420 nan 0.000 0.218 37 P C 1.149 178.335 177.300 -0.189 0.000 1.154 37 P CA 1.871 64.826 63.100 -0.240 0.000 0.872 37 P CB 0.094 31.375 31.700 -0.699 0.000 0.790 38 F N -0.442 119.596 119.950 0.147 0.000 2.407 38 F HA -0.037 4.490 4.527 0.000 0.000 0.299 38 F C 2.122 178.017 175.800 0.158 0.000 1.097 38 F CA 0.989 59.069 58.000 0.132 0.000 1.422 38 F CB -0.541 38.527 39.000 0.113 0.000 1.067 38 F HN -0.157 nan 8.300 nan 0.000 0.539 39 K N -0.238 120.380 120.400 0.364 0.000 2.356 39 K HA 0.238 4.558 4.320 0.000 0.000 0.195 39 K C 1.393 178.176 176.600 0.306 0.000 1.037 39 K CA 0.894 57.358 56.287 0.295 0.000 1.014 39 K CB -0.041 32.614 32.500 0.259 0.000 0.815 39 K HN 0.256 nan 8.250 nan 0.000 0.507 40 G N 2.537 111.526 108.800 0.315 0.000 2.212 40 G HA2 -0.267 3.693 3.960 0.000 0.000 0.255 40 G HA3 -0.267 3.693 3.960 0.000 0.000 0.255 40 G C -0.404 174.745 174.900 0.416 0.000 1.062 40 G CA 0.230 45.512 45.100 0.304 0.000 0.815 40 G HN 0.257 nan 8.290 nan 0.000 0.497 41 K N -0.095 120.557 120.400 0.421 0.000 2.371 41 K HA 0.664 4.985 4.320 0.000 0.000 0.251 41 K C 0.023 176.728 176.600 0.175 0.000 0.934 41 K CA -0.758 55.720 56.287 0.317 0.000 0.798 41 K CB 1.848 34.516 32.500 0.280 0.000 1.204 41 K HN 0.558 nan 8.250 nan 0.000 0.427 42 Q N 0.031 119.834 119.800 0.005 0.000 2.472 42 Q HA 0.495 4.835 4.340 0.000 0.000 0.281 42 Q C -1.472 174.459 176.000 -0.115 0.000 0.997 42 Q CA -0.995 54.670 55.803 -0.230 0.000 0.828 42 Q CB 2.168 30.530 28.738 -0.628 0.000 1.443 42 Q HN 0.374 nan 8.270 nan 0.000 0.390 43 T N 2.478 116.953 114.554 -0.132 0.000 2.949 43 T HA 0.520 4.870 4.350 0.000 0.000 0.300 43 T C -0.856 173.774 174.700 -0.117 0.000 0.988 43 T CA -0.469 61.582 62.100 -0.082 0.000 0.993 43 T CB 0.660 69.515 68.868 -0.021 0.000 0.984 43 T HN 0.455 nan 8.240 nan 0.000 0.442 44 I N 3.031 123.501 120.570 -0.167 0.000 2.693 44 I HA 0.501 4.671 4.170 0.000 0.000 0.303 44 I C -0.119 175.836 176.117 -0.271 0.000 1.025 44 I CA -1.395 59.755 61.300 -0.248 0.000 1.086 44 I CB 1.974 39.670 38.000 -0.507 0.000 1.268 44 I HN 0.573 nan 8.210 nan 0.000 0.440 45 N N 4.428 122.956 118.700 -0.287 0.000 2.483 45 N HA 0.503 5.243 4.740 0.000 0.000 0.267 45 N C -1.148 174.075 175.510 -0.480 0.000 0.998 45 N CA -0.546 52.310 53.050 -0.323 0.000 0.918 45 N CB 1.554 39.932 38.487 -0.182 0.000 1.215 45 N HN 0.229 nan 8.380 nan 0.000 0.500 46 L N 1.117 121.851 121.223 -0.815 0.000 2.360 46 L HA 0.599 4.939 4.340 0.000 0.000 0.271 46 L C -0.032 176.350 176.870 -0.814 0.000 1.057 46 L CA -0.798 53.403 54.840 -1.064 0.000 0.803 46 L CB 1.235 42.088 42.059 -2.010 0.000 1.207 46 L HN 0.621 nan 8.230 nan 0.000 0.445 47 C N 2.115 121.086 119.300 -0.549 0.000 2.551 47 C HA 0.533 4.994 4.460 0.000 0.000 0.332 47 C C -0.090 174.810 174.990 -0.150 0.000 1.139 47 C CA -0.537 58.314 59.018 -0.279 0.000 1.328 47 C CB 1.231 28.884 27.740 -0.145 0.000 1.903 47 C HN 0.517 nan 8.230 nan 0.000 0.459 48 V N 8.414 128.303 119.914 -0.043 0.000 2.326 48 V HA 0.125 4.245 4.120 0.000 0.000 0.249 48 V C 1.121 177.259 176.094 0.074 0.000 1.114 48 V CA 0.098 62.435 62.300 0.063 0.000 1.028 48 V CB 0.233 32.119 31.823 0.106 0.000 1.170 48 V HN 0.779 nan 8.190 nan 0.000 0.494 49 I N 2.560 123.182 120.570 0.087 0.000 2.546 49 I HA 0.070 4.240 4.170 0.000 0.000 0.255 49 I C 1.110 177.289 176.117 0.103 0.000 1.163 49 I CA 0.735 62.087 61.300 0.087 0.000 1.457 49 I CB -0.605 37.456 38.000 0.100 0.000 1.092 49 I HN 0.646 nan 8.210 nan 0.000 0.434 50 E N -1.295 118.991 120.200 0.144 0.000 2.311 50 E HA 0.472 4.822 4.350 0.000 0.000 0.281 50 E C 0.071 176.804 176.600 0.222 0.000 0.905 50 E CA 0.236 56.724 56.400 0.146 0.000 0.778 50 E CB 1.736 31.510 29.700 0.123 0.000 1.240 50 E HN 0.147 nan 8.360 nan 0.000 0.410 51 G N 2.234 111.147 108.800 0.188 0.000 2.141 51 G HA2 -0.187 3.773 3.960 0.000 0.000 0.231 51 G HA3 -0.187 3.773 3.960 0.000 0.000 0.231 51 G C 0.327 175.422 174.900 0.325 0.000 0.984 51 G CA -0.273 44.997 45.100 0.284 0.000 0.660 51 G HN 0.700 nan 8.290 nan 0.000 0.525 52 G N 0.136 109.032 108.800 0.160 0.000 2.425 52 G HA2 0.716 4.676 3.960 0.000 0.000 0.302 52 G HA3 0.716 4.676 3.960 0.000 0.000 0.302 52 G C -1.504 173.420 174.900 0.040 0.000 1.159 52 G CA -0.720 44.416 45.100 0.059 0.000 0.865 52 G HN 0.259 nan 8.290 nan 0.000 0.515 53 P HA 0.278 nan 4.420 nan 0.000 0.275 53 P C -0.023 177.137 177.300 -0.233 0.000 1.227 53 P CA -0.438 62.597 63.100 -0.109 0.000 0.781 53 P CB 1.063 32.690 31.700 -0.122 0.000 0.906 54 L N 4.615 125.584 121.223 -0.423 0.000 2.461 54 L HA 0.119 4.459 4.340 0.000 0.000 0.272 54 L C -1.106 175.287 176.870 -0.795 0.000 1.197 54 L CA -1.301 53.036 54.840 -0.839 0.000 0.836 54 L CB -0.029 41.194 42.059 -1.393 0.000 1.105 54 L HN 0.315 nan 8.230 nan 0.000 0.477 55 P HA 0.037 nan 4.420 nan 0.000 0.255 55 P C -0.495 176.584 177.300 -0.368 0.000 1.248 55 P CA 0.498 63.330 63.100 -0.447 0.000 0.807 55 P CB 0.071 31.608 31.700 -0.271 0.000 1.150 56 F N -2.301 117.424 119.950 -0.375 0.000 2.598 56 F HA 0.716 5.243 4.527 0.000 0.000 0.327 56 F C 0.392 175.931 175.800 -0.436 0.000 1.057 56 F CA -2.212 55.541 58.000 -0.411 0.000 0.957 56 F CB 0.147 38.859 39.000 -0.480 0.000 1.278 56 F HN -0.434 nan 8.300 nan 0.000 0.484 57 S N 0.465 116.073 115.700 -0.154 0.000 2.558 57 S HA 0.000 4.470 4.470 0.000 0.000 0.293 57 S C 0.987 175.477 174.600 -0.183 0.000 1.292 57 S CA -0.029 58.032 58.200 -0.231 0.000 1.063 57 S CB 0.125 63.185 63.200 -0.233 0.000 0.831 57 S HN 0.777 nan 8.310 nan 0.000 0.499 58 E N 2.823 122.762 120.200 -0.434 0.000 2.274 58 E HA -0.124 4.226 4.350 0.000 0.000 0.194 58 E C 1.001 177.452 176.600 -0.249 0.000 0.996 58 E CA 0.706 56.749 56.400 -0.594 0.000 0.840 58 E CB -0.055 28.816 29.700 -1.380 0.000 0.772 58 E HN 0.632 nan 8.360 nan 0.000 0.491 59 D N 1.907 122.199 120.400 -0.180 0.000 2.133 59 D HA -0.195 4.445 4.640 0.000 0.000 0.195 59 D C 2.209 178.706 176.300 0.327 0.000 0.997 59 D CA 1.323 55.318 54.000 -0.009 0.000 0.840 59 D CB -0.301 40.340 40.800 -0.265 0.000 0.947 59 D HN 0.421 nan 8.370 nan 0.000 0.452 60 I N -1.550 119.153 120.570 0.221 0.000 2.567 60 I HA -0.178 3.992 4.170 0.000 0.000 0.257 60 I C 1.944 178.230 176.117 0.281 0.000 1.184 60 I CA 1.090 62.652 61.300 0.437 0.000 1.451 60 I CB -0.336 37.753 38.000 0.148 0.000 1.089 60 I HN -0.070 nan 8.210 nan 0.000 0.441 61 L N 0.289 121.544 121.223 0.052 0.000 2.375 61 L HA 0.028 4.368 4.340 0.000 0.000 0.215 61 L C 2.631 179.711 176.870 0.350 0.000 1.108 61 L CA 0.264 55.048 54.840 -0.092 0.000 0.830 61 L CB -0.529 41.559 42.059 0.048 0.000 0.959 61 L HN 0.192 nan 8.230 nan 0.000 0.457 62 S N 1.278 117.285 115.700 0.512 0.000 2.401 62 S HA -0.335 4.135 4.470 0.000 0.000 0.236 62 S C 2.129 176.991 174.600 0.437 0.000 1.058 62 S CA 2.014 60.538 58.200 0.542 0.000 1.151 62 S CB -0.405 63.145 63.200 0.583 0.000 1.049 62 S HN 0.550 nan 8.310 nan 0.000 0.432 63 A N 0.853 123.900 122.820 0.379 0.000 2.172 63 A HA 0.160 4.480 4.320 0.000 0.000 0.216 63 A C 2.156 179.965 177.584 0.376 0.000 1.154 63 A CA 1.493 53.687 52.037 0.262 0.000 0.701 63 A CB -1.007 18.111 19.000 0.198 0.000 0.789 63 A HN 0.554 nan 8.150 nan 0.000 0.465 64 G N -1.012 108.062 108.800 0.457 0.000 2.403 64 G HA2 0.162 4.122 3.960 0.000 0.000 0.216 64 G HA3 0.162 4.122 3.960 0.000 0.000 0.216 64 G C 0.582 175.596 174.900 0.189 0.000 1.154 64 G CA 0.230 45.581 45.100 0.419 0.000 0.784 64 G HN 0.398 nan 8.290 nan 0.000 0.538 70 R N 1.874 122.332 120.500 -0.071 0.000 2.303 70 R HA -0.049 4.291 4.340 0.000 0.000 0.225 70 R C 1.939 178.024 176.300 -0.359 0.000 1.114 70 R CA 0.708 56.466 56.100 -0.570 0.000 1.007 70 R CB -0.429 28.707 30.300 -1.940 0.000 0.861 70 R HN 0.701 nan 8.270 nan 0.000 0.471 71 I N -1.733 118.760 120.570 -0.129 0.000 2.850 71 I HA -0.133 4.038 4.170 0.000 0.000 0.266 71 I C 0.092 175.928 176.117 -0.469 0.000 1.257 71 I CA 1.127 62.268 61.300 -0.266 0.000 1.465 71 I CB -0.148 37.669 38.000 -0.306 0.000 1.091 71 I HN -0.180 nan 8.210 nan 0.000 0.467 72 F N 2.333 122.291 119.950 0.013 0.000 2.560 72 F HA 0.400 4.927 4.527 0.000 0.000 0.338 72 F C 0.006 175.815 175.800 0.014 0.000 1.201 72 F CA -0.246 57.773 58.000 0.032 0.000 1.291 72 F CB 0.090 39.139 39.000 0.082 0.000 1.627 72 F HN -0.080 nan 8.300 nan 0.000 0.588 73 T N -0.174 114.423 114.554 0.072 0.000 2.993 73 T HA 0.132 4.482 4.350 0.000 0.000 0.312 73 T C -0.818 173.896 174.700 0.022 0.000 1.115 73 T CA -0.856 61.250 62.100 0.009 0.000 1.027 73 T CB 2.134 70.984 68.868 -0.030 0.000 1.116 73 T HN 0.228 nan 8.240 nan 0.000 0.464 74 E N 2.283 122.444 120.200 -0.065 0.000 2.152 74 E HA 0.253 4.603 4.350 0.000 0.000 0.285 74 E C -1.251 175.268 176.600 -0.135 0.000 1.043 74 E CA -0.287 56.099 56.400 -0.024 0.000 0.839 74 E CB 0.519 30.201 29.700 -0.031 0.000 1.069 74 E HN 0.547 nan 8.360 nan 0.000 0.399 75 Y N 4.784 125.048 120.300 -0.060 0.000 2.341 75 Y HA 0.292 4.842 4.550 0.000 0.000 0.337 75 Y C -1.687 174.175 175.900 -0.065 0.000 1.014 75 Y CA -2.004 56.041 58.100 -0.091 0.000 1.111 75 Y CB 1.270 39.678 38.460 -0.086 0.000 1.194 75 Y HN 0.526 nan 8.280 nan 0.000 0.462 76 P HA 0.083 nan 4.420 nan 0.000 0.272 76 P C -0.179 177.156 177.300 0.058 0.000 1.230 76 P CA -0.136 62.984 63.100 0.032 0.000 0.788 76 P CB 1.094 32.790 31.700 -0.008 0.000 0.949 77 Q N 0.642 120.465 119.800 0.038 0.000 2.050 77 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 77 Q C 1.537 177.538 176.000 0.002 0.000 0.980 77 Q CA 2.138 57.956 55.803 0.025 0.000 0.840 77 Q CB -0.379 28.370 28.738 0.019 0.000 0.898 77 Q HN 0.553 nan 8.270 nan 0.000 0.424 78 D N -0.373 120.024 120.400 -0.005 0.000 2.311 78 D HA -0.147 4.493 4.640 0.000 0.000 0.212 78 D C 0.189 176.461 176.300 -0.047 0.000 0.972 78 D CA 0.773 54.759 54.000 -0.025 0.000 0.887 78 D CB 0.036 40.822 40.800 -0.024 0.000 0.915 78 D HN 0.306 nan 8.370 nan 0.000 0.497 79 I N 1.550 122.097 120.570 -0.039 0.000 2.378 79 I HA 0.082 4.253 4.170 0.000 0.000 0.291 79 I C 0.013 176.060 176.117 -0.117 0.000 0.992 79 I CA -1.001 60.249 61.300 -0.084 0.000 1.154 79 I CB 2.484 40.428 38.000 -0.092 0.000 1.315 79 I HN -0.320 nan 8.210 nan 0.000 0.448 80 V N 4.753 124.553 119.914 -0.190 0.000 2.655 80 V HA -0.031 4.090 4.120 0.000 0.000 0.300 80 V C 0.312 176.099 176.094 -0.512 0.000 1.044 80 V CA 0.097 62.245 62.300 -0.253 0.000 1.095 80 V CB 0.658 32.376 31.823 -0.175 0.000 0.952 80 V HN 0.675 nan 8.190 nan 0.000 0.485 81 D N 2.855 122.890 120.400 -0.609 0.000 2.493 81 D HA 0.119 4.760 4.640 0.000 0.000 0.235 81 D C 0.559 176.453 176.300 -0.676 0.000 1.117 81 D CA -0.457 52.949 54.000 -0.991 0.000 0.930 81 D CB 0.462 40.780 40.800 -0.805 0.000 1.010 81 D HN 0.585 nan 8.370 nan 0.000 0.514 82 Y N 3.404 123.186 120.300 -0.864 0.000 2.151 82 Y HA -0.278 4.273 4.550 0.001 0.000 0.284 82 Y C 1.230 176.629 175.900 -0.834 0.000 1.166 82 Y CA 1.869 59.476 58.100 -0.822 0.000 1.163 82 Y CB -0.113 37.739 38.460 -1.014 0.000 0.974 82 Y HN 0.332 nan 8.280 nan 0.000 0.511 83 F N 0.046 119.788 119.950 -0.347 0.000 2.084 83 F HA -0.167 4.360 4.527 0.000 0.000 0.296 83 F C 2.340 177.833 175.800 -0.512 0.000 1.111 83 F CA 1.428 59.110 58.000 -0.531 0.000 1.224 83 F CB -0.597 38.122 39.000 -0.468 0.000 0.991 83 F HN -0.206 nan 8.300 nan 0.000 0.471 84 K N 0.282 120.476 120.400 -0.344 0.000 2.057 84 K HA -0.134 4.186 4.320 0.000 0.000 0.207 84 K C 1.439 177.638 176.600 -0.668 0.000 1.049 84 K CA 1.305 57.296 56.287 -0.494 0.000 0.931 84 K CB -0.614 31.558 32.500 -0.546 0.000 0.714 84 K HN 0.221 nan 8.250 nan 0.000 0.440 85 N N 0.985 119.319 118.700 -0.609 0.000 2.585 85 N HA -0.092 4.648 4.740 0.000 0.000 0.188 85 N C 1.467 176.809 175.510 -0.280 0.000 1.102 85 N CA 1.006 53.807 53.050 -0.415 0.000 0.920 85 N CB -0.018 38.284 38.487 -0.308 0.000 0.963 85 N HN 0.236 nan 8.380 nan 0.000 0.447 86 S N -1.688 113.817 115.700 -0.325 0.000 2.535 86 S HA 0.151 4.621 4.470 0.000 0.000 0.214 86 S C 0.822 175.387 174.600 -0.058 0.000 0.980 86 S CA -0.601 57.478 58.200 -0.202 0.000 0.907 86 S CB -0.157 62.899 63.200 -0.240 0.000 0.790 86 S HN 0.096 nan 8.310 nan 0.000 0.510 87 C N 3.326 122.584 119.300 -0.070 0.000 2.443 87 C HA 0.552 5.012 4.460 0.000 0.000 0.369 87 C C -1.128 173.905 174.990 0.071 0.000 1.241 87 C CA -1.216 57.811 59.018 0.014 0.000 2.413 87 C CB 1.004 28.736 27.740 -0.014 0.000 2.451 87 C HN 0.391 nan 8.230 nan 0.000 0.595 88 P HA 0.103 nan 4.420 nan 0.000 0.255 88 P C 1.007 178.348 177.300 0.068 0.000 1.248 88 P CA 0.532 63.671 63.100 0.064 0.000 0.807 88 P CB -0.085 31.653 31.700 0.064 0.000 1.150 89 A N 0.396 123.252 122.820 0.060 0.000 1.986 89 A HA 0.216 4.536 4.320 0.000 0.000 0.220 89 A C 1.435 179.077 177.584 0.098 0.000 1.171 89 A CA 1.755 53.829 52.037 0.062 0.000 0.640 89 A CB -1.432 17.595 19.000 0.046 0.000 0.811 89 A HN 0.412 nan 8.150 nan 0.000 0.451 90 G N -2.205 106.680 108.800 0.142 0.000 2.545 90 G HA2 0.116 4.077 3.960 0.000 0.000 0.216 90 G HA3 0.116 4.077 3.960 0.000 0.000 0.216 90 G C -0.235 174.919 174.900 0.422 0.000 1.314 90 G CA 0.139 45.406 45.100 0.279 0.000 0.906 90 G HN 2.055 nan 8.290 nan 0.000 0.563 91 Y N -3.092 117.298 120.300 0.150 0.000 2.779 91 Y HA 0.748 5.298 4.550 0.000 0.000 0.340 91 Y C -0.013 176.033 175.900 0.244 0.000 1.252 91 Y CA -0.344 57.881 58.100 0.209 0.000 1.072 91 Y CB 0.782 39.426 38.460 0.307 0.000 1.343 91 Y HN 1.577 nan 8.280 nan 0.000 0.450 92 T N -0.909 113.716 114.554 0.119 0.000 2.930 92 T HA 0.775 5.125 4.350 0.000 0.000 0.290 92 T C -1.217 173.624 174.700 0.236 0.000 1.052 92 T CA -0.545 61.544 62.100 -0.017 0.000 1.017 92 T CB 2.336 71.204 68.868 0.000 0.000 1.137 92 T HN 1.335 nan 8.240 nan 0.000 0.511 93 W N -0.479 120.836 121.300 0.025 0.000 3.213 93 W HA 0.673 5.334 4.660 0.001 0.000 0.318 93 W C -1.259 175.234 176.519 -0.043 0.000 1.248 93 W CA -1.645 55.724 57.345 0.040 0.000 1.187 93 W CB 1.329 30.873 29.460 0.140 0.000 1.403 93 W HN 1.122 nan 8.180 nan 0.000 0.556 94 G N 1.782 110.733 108.800 0.252 0.000 2.591 94 G HA2 0.689 4.649 3.960 0.000 0.000 0.306 94 G HA3 0.689 4.649 3.960 0.000 0.000 0.306 94 G C -1.965 173.011 174.900 0.127 0.000 1.334 94 G CA -1.213 43.944 45.100 0.096 0.000 0.981 94 G HN 0.643 nan 8.290 nan 0.000 0.491 95 R N 0.350 120.903 120.500 0.088 0.000 2.566 95 R HA 0.552 4.893 4.340 0.000 0.000 0.271 95 R C -0.747 175.479 176.300 -0.123 0.000 1.071 95 R CA -0.504 55.538 56.100 -0.097 0.000 0.915 95 R CB 1.786 31.989 30.300 -0.161 0.000 1.228 95 R HN 0.759 nan 8.270 nan 0.000 0.449 96 S N 3.260 118.825 115.700 -0.225 0.000 2.489 96 S HA 0.621 5.091 4.470 0.000 0.000 0.291 96 S C -0.792 173.674 174.600 -0.224 0.000 1.151 96 S CA -0.636 57.507 58.200 -0.095 0.000 1.082 96 S CB 0.866 64.020 63.200 -0.076 0.000 1.019 96 S HN 0.332 nan 8.310 nan 0.000 0.492 97 F N 2.148 121.964 119.950 -0.224 0.000 2.402 97 F HA 0.481 5.008 4.527 0.000 0.000 0.355 97 F C -0.161 175.492 175.800 -0.246 0.000 1.123 97 F CA -1.330 56.502 58.000 -0.279 0.000 1.021 97 F CB 1.260 40.125 39.000 -0.226 0.000 1.160 97 F HN 0.433 nan 8.300 nan 0.000 0.451 98 L N 5.062 126.200 121.223 -0.142 0.000 2.313 98 L HA 0.416 4.756 4.340 0.000 0.000 0.273 98 L C -0.576 176.186 176.870 -0.180 0.000 1.028 98 L CA -0.469 54.309 54.840 -0.103 0.000 0.871 98 L CB 0.318 42.335 42.059 -0.070 0.000 1.242 98 L HN 0.438 nan 8.230 nan 0.000 0.434 99 F N 1.217 121.175 119.950 0.014 0.000 2.450 99 F HA 0.020 4.547 4.527 0.000 0.000 0.339 99 F C 1.745 177.527 175.800 -0.030 0.000 1.146 99 F CA -0.242 57.741 58.000 -0.028 0.000 1.267 99 F CB 0.859 39.877 39.000 0.030 0.000 1.178 99 F HN 0.528 nan 8.300 nan 0.000 0.585 100 E N -0.537 119.746 120.200 0.138 0.000 2.418 100 E HA -0.146 4.205 4.350 0.000 0.000 0.197 100 E C 0.093 176.809 176.600 0.193 0.000 1.026 100 E CA 1.056 57.537 56.400 0.134 0.000 0.862 100 E CB -0.411 29.358 29.700 0.114 0.000 0.799 100 E HN 0.636 nan 8.360 nan 0.000 0.518 101 D N -0.384 120.183 120.400 0.278 0.000 2.525 101 D HA 0.206 4.847 4.640 0.000 0.000 0.229 101 D C 1.171 177.537 176.300 0.110 0.000 1.202 101 D CA 0.081 54.200 54.000 0.199 0.000 0.828 101 D CB 0.536 41.474 40.800 0.230 0.000 1.008 101 D HN 0.243 nan 8.370 nan 0.000 0.493 102 G N -0.247 108.607 108.800 0.090 0.000 2.268 102 G HA2 -0.239 3.722 3.960 0.000 0.000 0.240 102 G HA3 -0.239 3.722 3.960 0.000 0.000 0.240 102 G C 0.676 175.560 174.900 -0.028 0.000 1.010 102 G CA -0.035 45.083 45.100 0.030 0.000 0.618 102 G HN 0.876 nan 8.290 nan 0.000 0.516 103 A N -0.162 122.597 122.820 -0.102 0.000 2.531 103 A HA 0.547 4.867 4.320 0.000 0.000 0.236 103 A C 0.339 177.855 177.584 -0.113 0.000 1.062 103 A CA 1.154 52.943 52.037 -0.413 0.000 0.760 103 A CB 0.619 18.802 19.000 -1.360 0.000 0.995 103 A HN 1.371 nan 8.150 nan 0.000 0.501 104 V N 1.739 121.561 119.914 -0.153 0.000 2.686 104 V HA 0.455 4.575 4.120 0.000 0.000 0.306 104 V C -0.299 175.800 176.094 0.009 0.000 1.065 104 V CA -0.606 61.701 62.300 0.011 0.000 0.894 104 V CB 1.352 33.165 31.823 -0.016 0.000 1.004 104 V HN 1.104 nan 8.190 nan 0.000 0.424 105 C N 5.246 124.599 119.300 0.088 0.000 2.779 105 C HA 0.748 5.208 4.460 0.000 0.000 0.314 105 C C -0.530 174.403 174.990 -0.096 0.000 1.231 105 C CA -0.706 58.232 59.018 -0.133 0.000 1.652 105 C CB 1.729 29.224 27.740 -0.407 0.000 2.198 105 C HN 0.730 nan 8.230 nan 0.000 0.483 106 I N 1.467 121.837 120.570 -0.333 0.000 2.569 106 I HA 0.381 4.551 4.170 0.000 0.000 0.290 106 I C -0.805 175.109 176.117 -0.338 0.000 1.088 106 I CA 0.017 61.217 61.300 -0.167 0.000 1.047 106 I CB 1.752 39.681 38.000 -0.119 0.000 1.237 106 I HN 0.637 nan 8.210 nan 0.000 0.421 107 C N 6.743 126.008 119.300 -0.059 0.000 2.455 107 C HA 0.557 5.017 4.460 0.000 0.000 0.320 107 C C -0.453 174.430 174.990 -0.178 0.000 1.226 107 C CA -0.347 58.614 59.018 -0.094 0.000 1.569 107 C CB 1.178 29.055 27.740 0.228 0.000 2.200 107 C HN 0.889 nan 8.230 nan 0.000 0.491 108 N N 3.978 122.500 118.700 -0.297 0.000 2.295 108 N HA 0.728 5.468 4.740 0.000 0.000 0.293 108 N C -1.672 173.521 175.510 -0.528 0.000 1.040 108 N CA -0.163 52.654 53.050 -0.387 0.000 0.840 108 N CB 2.084 40.444 38.487 -0.213 0.000 1.468 108 N HN 0.510 nan 8.380 nan 0.000 0.478 109 V N 1.470 120.908 119.914 -0.792 0.000 3.040 109 V HA 0.445 4.565 4.120 0.000 0.000 0.312 109 V C -0.937 174.898 176.094 -0.433 0.000 1.115 109 V CA -0.829 61.064 62.300 -0.678 0.000 0.998 109 V CB 2.095 33.299 31.823 -1.032 0.000 1.042 109 V HN 0.644 nan 8.190 nan 0.000 0.433 110 D N 2.245 122.512 120.400 -0.222 0.000 2.505 110 D HA 0.496 5.136 4.640 0.000 0.000 0.250 110 D C -0.831 175.426 176.300 -0.072 0.000 1.164 110 D CA -0.281 53.638 54.000 -0.135 0.000 0.870 110 D CB 1.047 41.803 40.800 -0.074 0.000 1.160 110 D HN 0.378 nan 8.370 nan 0.000 0.549 111 I N 2.176 122.673 120.570 -0.122 0.000 2.359 111 I HA 0.398 4.568 4.170 0.000 0.000 0.294 111 I C 0.131 176.243 176.117 -0.009 0.000 0.987 111 I CA -0.396 60.859 61.300 -0.076 0.000 1.225 111 I CB 1.590 39.551 38.000 -0.065 0.000 1.366 111 I HN 0.184 nan 8.210 nan 0.000 0.466 112 T N 4.995 119.545 114.554 -0.006 0.000 3.143 112 T HA 0.262 4.613 4.350 0.000 0.000 0.312 112 T C -0.339 174.418 174.700 0.094 0.000 0.986 112 T CA -0.335 61.801 62.100 0.059 0.000 1.024 112 T CB 1.930 70.828 68.868 0.049 0.000 1.030 112 T HN 0.262 nan 8.240 nan 0.000 0.448 113 V N 3.862 123.823 119.914 0.079 0.000 2.397 113 V HA 0.211 4.331 4.120 0.000 0.000 0.262 113 V C 1.021 177.182 176.094 0.112 0.000 1.047 113 V CA -0.275 62.066 62.300 0.068 0.000 1.003 113 V CB 0.847 32.699 31.823 0.048 0.000 1.037 113 V HN 0.951 nan 8.190 nan 0.000 0.480 114 S N 5.236 121.035 115.700 0.165 0.000 2.498 114 S HA 0.123 4.594 4.470 0.000 0.000 0.281 114 S C 1.292 175.957 174.600 0.109 0.000 1.265 114 S CA -0.169 58.157 58.200 0.210 0.000 1.071 114 S CB 0.845 64.307 63.200 0.435 0.000 0.894 114 S HN 0.832 nan 8.310 nan 0.000 0.491 115 V N 4.788 124.756 119.914 0.090 0.000 2.259 115 V HA -0.272 3.848 4.120 0.000 0.000 0.245 115 V C 2.038 178.167 176.094 0.058 0.000 1.024 115 V CA 2.102 64.440 62.300 0.063 0.000 1.022 115 V CB -1.261 30.592 31.823 0.049 0.000 0.663 115 V HN 0.986 nan 8.190 nan 0.000 0.480 116 K N 0.173 120.607 120.400 0.055 0.000 2.487 116 K HA 0.109 4.429 4.320 0.000 0.000 0.192 116 K C 1.787 178.417 176.600 0.051 0.000 1.027 116 K CA 1.147 57.463 56.287 0.047 0.000 1.054 116 K CB -0.074 32.450 32.500 0.040 0.000 0.824 116 K HN 0.702 nan 8.250 nan 0.000 0.510 117 E N 1.119 121.358 120.200 0.065 0.000 2.340 117 E HA -0.043 4.307 4.350 0.000 0.000 0.194 117 E C -0.090 176.528 176.600 0.030 0.000 0.996 117 E CA -0.181 56.253 56.400 0.058 0.000 0.869 117 E CB 0.028 29.786 29.700 0.097 0.000 0.835 117 E HN 0.218 nan 8.360 nan 0.000 0.493 118 N N 0.292 119.011 118.700 0.031 0.000 2.747 118 N HA -0.179 4.561 4.740 0.000 0.000 0.249 118 N C -1.524 173.978 175.510 -0.014 0.000 1.107 118 N CA 0.694 53.759 53.050 0.025 0.000 0.707 118 N CB -1.702 36.808 38.487 0.038 0.000 1.054 118 N HN 0.267 nan 8.380 nan 0.000 0.555 119 C N 0.860 120.118 119.300 -0.070 0.000 2.364 119 C HA 0.673 5.133 4.460 0.000 0.000 0.324 119 C C 0.300 175.059 174.990 -0.384 0.000 1.234 119 C CA -1.216 57.667 59.018 -0.225 0.000 1.417 119 C CB -0.049 27.515 27.740 -0.293 0.000 2.101 119 C HN 0.289 nan 8.230 nan 0.000 0.466 120 I N 5.981 126.357 120.570 -0.325 0.000 2.371 120 I HA 0.300 4.470 4.170 0.000 0.000 0.290 120 I C -0.575 175.143 176.117 -0.665 0.000 1.028 120 I CA -0.107 60.993 61.300 -0.332 0.000 1.345 120 I CB 0.394 38.341 38.000 -0.088 0.000 1.407 120 I HN 0.606 nan 8.210 nan 0.000 0.501 121 Y N 4.224 124.295 120.300 -0.382 0.000 2.387 121 Y HA 0.474 5.025 4.550 0.000 0.000 0.330 121 Y C -0.308 175.259 175.900 -0.555 0.000 1.133 121 Y CA -0.552 57.322 58.100 -0.376 0.000 1.152 121 Y CB 1.406 39.769 38.460 -0.162 0.000 1.215 121 Y HN 0.488 nan 8.280 nan 0.000 0.466 122 H N 0.701 119.827 119.070 0.094 0.000 2.934 122 H HA 0.382 4.939 4.556 0.000 0.000 0.340 122 H C -1.090 174.330 175.328 0.153 0.000 1.008 122 H CA -1.173 54.947 56.048 0.120 0.000 1.317 122 H CB 1.307 31.201 29.762 0.219 0.000 1.670 122 H HN 0.307 nan 8.280 nan 0.000 0.516 123 K N 2.712 123.225 120.400 0.187 0.000 2.339 123 K HA 0.451 4.771 4.320 0.000 0.000 0.264 123 K C -0.608 176.026 176.600 0.055 0.000 0.986 123 K CA -0.358 56.019 56.287 0.151 0.000 0.866 123 K CB 1.331 33.878 32.500 0.079 0.000 1.103 123 K HN 0.841 nan 8.250 nan 0.000 0.441 124 S N 3.648 119.386 115.700 0.062 0.000 2.599 124 S HA 0.704 5.174 4.470 0.000 0.000 0.294 124 S C -0.227 174.353 174.600 -0.034 0.000 1.094 124 S CA -0.964 57.202 58.200 -0.058 0.000 0.931 124 S CB 1.490 64.624 63.200 -0.111 0.000 1.093 124 S HN 0.443 nan 8.310 nan 0.000 0.488 125 I N -0.030 120.499 120.570 -0.067 0.000 2.478 125 I HA 0.565 4.735 4.170 0.000 0.000 0.287 125 I C -1.686 174.422 176.117 -0.015 0.000 1.042 125 I CA -0.559 60.715 61.300 -0.044 0.000 1.067 125 I CB 1.179 39.141 38.000 -0.063 0.000 1.233 125 I HN 0.731 nan 8.210 nan 0.000 0.431 126 F N 6.304 126.173 119.950 -0.136 0.000 2.467 126 F HA 0.555 5.082 4.527 0.000 0.000 0.336 126 F C -0.605 175.135 175.800 -0.100 0.000 1.123 126 F CA -0.162 57.775 58.000 -0.105 0.000 0.964 126 F CB 1.343 40.322 39.000 -0.035 0.000 1.136 126 F HN 0.473 nan 8.300 nan 0.000 0.447 127 N N 3.508 122.020 118.700 -0.313 0.000 2.249 127 N HA 0.687 5.427 4.740 0.000 0.000 0.296 127 N C -0.943 174.431 175.510 -0.227 0.000 1.051 127 N CA -0.686 52.274 53.050 -0.149 0.000 0.815 127 N CB 2.234 40.647 38.487 -0.124 0.000 1.487 127 N HN 0.828 nan 8.380 nan 0.000 0.475 128 G N 0.337 109.133 108.800 -0.007 0.000 2.720 128 G HA2 0.688 4.648 3.960 0.000 0.000 0.295 128 G HA3 0.688 4.648 3.960 0.000 0.000 0.295 128 G C -1.175 173.787 174.900 0.104 0.000 1.437 128 G CA -0.604 44.527 45.100 0.052 0.000 0.886 128 G HN 0.460 nan 8.290 nan 0.000 0.509 129 M N -0.607 119.012 119.600 0.031 0.000 2.773 129 M HA 0.715 5.195 4.480 0.000 0.000 0.270 129 M C -0.102 176.138 176.300 -0.099 0.000 1.238 129 M CA -0.929 54.388 55.300 0.029 0.000 0.832 129 M CB 1.164 33.780 32.600 0.028 0.000 1.672 129 M HN 0.392 nan 8.290 nan 0.000 0.480 130 N N -0.393 118.284 118.700 -0.038 0.000 2.815 130 N HA -0.145 4.596 4.740 0.000 0.000 0.249 130 N C -1.600 173.826 175.510 -0.140 0.000 1.114 130 N CA 0.539 53.544 53.050 -0.074 0.000 0.717 130 N CB -1.113 37.325 38.487 -0.083 0.000 1.074 130 N HN 0.742 nan 8.380 nan 0.000 0.555 131 F N 1.852 121.796 119.950 -0.011 0.000 2.405 131 F HA 0.250 4.777 4.527 0.000 0.000 0.358 131 F C -1.427 174.355 175.800 -0.030 0.000 1.151 131 F CA -1.670 56.300 58.000 -0.049 0.000 1.161 131 F CB 0.718 39.660 39.000 -0.097 0.000 1.245 131 F HN -0.121 nan 8.300 nan 0.000 0.545 132 P HA -0.108 nan 4.420 nan 0.000 0.261 132 P C 0.319 177.657 177.300 0.062 0.000 1.173 132 P CA 0.312 63.458 63.100 0.077 0.000 0.760 132 P CB 0.816 32.547 31.700 0.052 0.000 0.783 133 A N 3.800 126.646 122.820 0.043 0.000 1.978 133 A HA -0.178 4.142 4.320 0.000 0.000 0.220 133 A C 1.202 178.783 177.584 -0.005 0.000 1.170 133 A CA 1.617 53.667 52.037 0.022 0.000 0.636 133 A CB -0.635 18.377 19.000 0.020 0.000 0.810 133 A HN 0.527 nan 8.150 nan 0.000 0.448 134 D N -0.318 120.077 120.400 -0.007 0.000 2.587 134 D HA 0.273 4.913 4.640 0.000 0.000 0.233 134 D C 0.599 176.872 176.300 -0.046 0.000 1.213 134 D CA 0.416 54.401 54.000 -0.026 0.000 0.827 134 D CB 0.219 41.009 40.800 -0.017 0.000 1.006 134 D HN 0.368 nan 8.370 nan 0.000 0.490 135 G N 1.358 110.125 108.800 -0.055 0.000 2.491 135 G HA2 0.350 4.310 3.960 0.000 0.000 0.327 135 G HA3 0.350 4.310 3.960 0.000 0.000 0.327 135 G C -1.784 173.007 174.900 -0.181 0.000 1.189 135 G CA -1.167 43.866 45.100 -0.111 0.000 0.956 135 G HN -0.199 nan 8.290 nan 0.000 0.491 136 P HA -0.038 nan 4.420 nan 0.000 0.226 136 P C 1.709 178.826 177.300 -0.306 0.000 1.153 136 P CA 0.284 63.185 63.100 -0.332 0.000 0.777 136 P CB 0.245 31.651 31.700 -0.490 0.000 0.794 137 V N -0.556 119.170 119.914 -0.312 0.000 2.379 137 V HA -0.127 3.994 4.120 0.000 0.000 0.243 137 V C 2.404 178.333 176.094 -0.274 0.000 1.035 137 V CA 1.532 63.623 62.300 -0.348 0.000 1.035 137 V CB -0.958 30.485 31.823 -0.633 0.000 0.673 137 V HN 0.020 nan 8.190 nan 0.000 0.457 138 M N -0.388 119.100 119.600 -0.187 0.000 2.319 138 M HA -0.003 4.478 4.480 0.000 0.000 0.265 138 M C 1.701 177.926 176.300 -0.125 0.000 1.068 138 M CA 1.308 56.537 55.300 -0.119 0.000 1.118 138 M CB -0.911 31.664 32.600 -0.041 0.000 1.395 138 M HN 0.217 nan 8.290 nan 0.000 0.435 139 K N 0.670 120.989 120.400 -0.135 0.000 2.417 139 K HA 0.095 4.415 4.320 0.000 0.000 0.196 139 K C 0.003 176.514 176.600 -0.148 0.000 1.023 139 K CA -0.063 56.148 56.287 -0.126 0.000 1.122 139 K CB 0.202 32.636 32.500 -0.109 0.000 0.850 139 K HN 0.253 nan 8.250 nan 0.000 0.521 140 K N 0.595 120.887 120.400 -0.181 0.000 3.156 140 K HA -0.155 4.165 4.320 0.000 0.000 0.266 140 K C 0.342 176.838 176.600 -0.174 0.000 0.966 140 K CA 0.446 56.615 56.287 -0.197 0.000 0.719 140 K CB -0.739 31.637 32.500 -0.207 0.000 1.333 140 K HN 0.087 nan 8.250 nan 0.000 0.468 141 M N 0.270 119.767 119.600 -0.172 0.000 2.551 141 M HA 0.015 4.495 4.480 0.000 0.000 0.252 141 M C 0.484 176.696 176.300 -0.147 0.000 1.219 141 M CA 0.480 55.692 55.300 -0.147 0.000 0.978 141 M CB -0.397 32.121 32.600 -0.138 0.000 1.533 141 M HN 0.302 nan 8.290 nan 0.000 0.474 142 T N -2.542 111.910 114.554 -0.169 0.000 2.895 142 T HA 0.530 4.880 4.350 0.000 0.000 0.283 142 T C 1.047 175.651 174.700 -0.159 0.000 1.014 142 T CA -0.287 61.714 62.100 -0.165 0.000 1.037 142 T CB 2.250 70.996 68.868 -0.203 0.000 1.006 142 T HN 0.317 nan 8.240 nan 0.000 0.468 143 T N -0.443 114.031 114.554 -0.134 0.000 3.111 143 T HA 0.335 4.686 4.350 0.000 0.000 0.236 143 T C 0.514 175.152 174.700 -0.103 0.000 0.984 143 T CA -0.040 61.996 62.100 -0.106 0.000 1.195 143 T CB -0.004 68.826 68.868 -0.064 0.000 0.929 143 T HN 0.607 nan 8.240 nan 0.000 0.431 144 N N -1.061 117.579 118.700 -0.099 0.000 2.927 144 N HA 0.302 5.042 4.740 0.000 0.000 0.248 144 N C -2.054 173.419 175.510 -0.061 0.000 1.443 144 N CA -0.624 52.396 53.050 -0.050 0.000 0.870 144 N CB 1.296 39.815 38.487 0.053 0.000 1.444 144 N HN 0.324 nan 8.380 nan 0.000 0.519 145 W N 1.161 122.518 121.300 0.095 0.000 2.381 145 W HA 0.361 5.021 4.660 0.000 0.000 0.329 145 W C 0.996 177.564 176.519 0.082 0.000 1.157 145 W CA -0.244 57.160 57.345 0.098 0.000 1.240 145 W CB 0.593 30.104 29.460 0.084 0.000 1.199 145 W HN 0.375 nan 8.180 nan 0.000 0.579 146 E N 1.571 121.978 120.200 0.346 0.000 2.373 146 E HA 0.454 4.804 4.350 0.000 0.000 0.263 146 E C 0.074 176.791 176.600 0.195 0.000 1.073 146 E CA -0.455 56.076 56.400 0.217 0.000 0.894 146 E CB 0.816 30.625 29.700 0.182 0.000 1.008 146 E HN 0.510 nan 8.360 nan 0.000 0.420 147 A N 2.394 125.297 122.820 0.139 0.000 2.466 147 A HA 0.325 4.645 4.320 0.000 0.000 0.238 147 A C -0.123 177.520 177.584 0.099 0.000 1.074 147 A CA 0.414 52.524 52.037 0.121 0.000 0.774 147 A CB 0.204 19.262 19.000 0.097 0.000 1.015 147 A HN 0.644 nan 8.150 nan 0.000 0.498 148 S N -0.978 114.784 115.700 0.104 0.000 2.720 148 S HA 0.626 5.097 4.470 0.000 0.000 0.287 148 S C -0.846 173.806 174.600 0.088 0.000 1.168 148 S CA -0.327 57.922 58.200 0.081 0.000 0.832 148 S CB 1.241 64.466 63.200 0.041 0.000 1.166 148 S HN 1.704 nan 8.310 nan 0.000 0.493 149 C N 1.404 120.735 119.300 0.053 0.000 2.442 149 C HA 0.692 5.152 4.460 0.000 0.000 0.335 149 C C -0.463 174.584 174.990 0.094 0.000 1.134 149 C CA -0.169 58.860 59.018 0.020 0.000 1.344 149 C CB -0.227 27.421 27.740 -0.154 0.000 1.956 149 C HN 1.010 nan 8.230 nan 0.000 0.438 150 E N 4.450 124.764 120.200 0.191 0.000 2.204 150 E HA 0.366 4.717 4.350 0.000 0.000 0.276 150 E C -0.836 175.947 176.600 0.305 0.000 0.974 150 E CA -0.475 56.058 56.400 0.220 0.000 0.815 150 E CB 0.995 30.873 29.700 0.297 0.000 1.119 150 E HN 0.727 nan 8.360 nan 0.000 0.393 151 K N 5.370 125.921 120.400 0.252 0.000 2.234 151 K HA 0.275 4.596 4.320 0.000 0.000 0.277 151 K C -0.765 175.874 176.600 0.064 0.000 1.038 151 K CA -0.616 55.798 56.287 0.212 0.000 0.888 151 K CB 0.626 33.205 32.500 0.131 0.000 1.091 151 K HN 0.467 nan 8.250 nan 0.000 0.467 152 I N 6.882 127.420 120.570 -0.053 0.000 2.362 152 I HA 0.302 4.472 4.170 0.000 0.000 0.289 152 I C -0.104 175.993 176.117 -0.034 0.000 0.994 152 I CA -0.636 60.590 61.300 -0.123 0.000 1.158 152 I CB 1.136 38.861 38.000 -0.460 0.000 1.315 152 I HN 0.737 nan 8.210 nan 0.000 0.451 153 M N 7.490 127.108 119.600 0.031 0.000 2.326 153 M HA 0.613 5.094 4.480 0.000 0.000 0.292 153 M C -3.076 173.245 176.300 0.036 0.000 1.081 153 M CA -1.781 53.564 55.300 0.074 0.000 0.919 153 M CB 2.551 35.169 32.600 0.031 0.000 1.634 153 M HN 0.034 nan 8.290 nan 0.000 0.451 154 P HA 0.186 nan 4.420 nan 0.000 0.268 154 P C -0.685 176.618 177.300 0.006 0.000 1.205 154 P CA -0.217 62.884 63.100 0.003 0.000 0.771 154 P CB 0.909 32.631 31.700 0.036 0.000 0.858 155 V N 5.873 125.782 119.914 -0.009 0.000 2.333 155 V HA 0.244 4.364 4.120 0.000 0.000 0.274 155 V C -1.914 174.190 176.094 0.017 0.000 1.028 155 V CA -1.947 60.356 62.300 0.005 0.000 0.851 155 V CB 1.038 32.863 31.823 0.004 0.000 1.000 155 V HN 0.558 nan 8.190 nan 0.000 0.456 156 P HA 0.173 nan 4.420 nan 0.000 0.267 156 P C 0.037 177.349 177.300 0.020 0.000 1.209 156 P CA -0.048 63.064 63.100 0.021 0.000 0.763 156 P CB 0.286 31.997 31.700 0.018 0.000 0.816 157 K N 1.205 121.620 120.400 0.024 0.000 3.446 157 K HA -0.202 4.119 4.320 0.000 0.000 0.312 157 K C 0.766 177.383 176.600 0.028 0.000 1.329 157 K CA 1.104 57.405 56.287 0.023 0.000 0.935 157 K CB -1.686 30.824 32.500 0.017 0.000 1.281 157 K HN 0.566 nan 8.250 nan 0.000 0.457 158 Q N -1.343 118.478 119.800 0.035 0.000 2.210 158 Q HA 0.160 4.500 4.340 0.000 0.000 0.252 158 Q C 1.098 177.138 176.000 0.067 0.000 0.811 158 Q CA 0.427 56.255 55.803 0.043 0.000 0.953 158 Q CB 1.641 30.399 28.738 0.034 0.000 1.136 158 Q HN 0.421 nan 8.270 nan 0.000 0.491 159 G N 2.784 111.632 108.800 0.079 0.000 2.153 159 G HA2 -0.261 3.699 3.960 0.000 0.000 0.252 159 G HA3 -0.261 3.699 3.960 0.000 0.000 0.252 159 G C 0.239 175.264 174.900 0.209 0.000 0.994 159 G CA 0.916 46.098 45.100 0.136 0.000 0.698 159 G HN 0.470 nan 8.290 nan 0.000 0.521 160 I N -3.471 117.157 120.570 0.097 0.000 3.108 160 I HA 0.918 5.088 4.170 0.000 0.000 0.312 160 I C -0.704 175.320 176.117 -0.156 0.000 1.095 160 I CA -1.796 59.520 61.300 0.028 0.000 1.000 160 I CB 1.912 39.963 38.000 0.085 0.000 1.229 160 I HN -0.115 nan 8.210 nan 0.000 0.454 161 L N 2.878 123.966 121.223 -0.227 0.000 2.346 161 L HA 0.558 4.898 4.340 0.000 0.000 0.274 161 L C -0.383 176.554 176.870 0.111 0.000 1.007 161 L CA -0.381 54.373 54.840 -0.143 0.000 0.818 161 L CB 1.685 43.570 42.059 -0.290 0.000 1.284 161 L HN 0.533 nan 8.230 nan 0.000 0.424 162 K N 1.956 122.410 120.400 0.090 0.000 2.182 162 K HA 0.740 5.060 4.320 0.000 0.000 0.262 162 K C -0.254 176.443 176.600 0.161 0.000 0.957 162 K CA -0.574 55.759 56.287 0.077 0.000 0.842 162 K CB 1.980 34.483 32.500 0.006 0.000 1.099 162 K HN 0.756 nan 8.250 nan 0.000 0.438 163 G N 1.099 109.997 108.800 0.164 0.000 2.461 163 G HA2 0.375 4.335 3.960 0.000 0.000 0.323 163 G HA3 0.375 4.335 3.960 0.000 0.000 0.323 163 G C -1.332 173.606 174.900 0.063 0.000 1.229 163 G CA -0.223 45.015 45.100 0.230 0.000 0.941 163 G HN 0.475 nan 8.290 nan 0.000 0.477 164 D N 0.301 120.738 120.400 0.062 0.000 2.686 164 D HA 0.456 5.096 4.640 0.000 0.000 0.249 164 D C -1.323 174.987 176.300 0.016 0.000 1.260 164 D CA -0.420 53.588 54.000 0.013 0.000 0.910 164 D CB 1.867 42.660 40.800 -0.012 0.000 1.323 164 D HN 0.410 nan 8.370 nan 0.000 0.561 165 V N 2.988 122.885 119.914 -0.030 0.000 2.777 165 V HA 0.577 4.697 4.120 0.000 0.000 0.306 165 V C -1.257 174.694 176.094 -0.239 0.000 1.112 165 V CA -0.559 61.676 62.300 -0.108 0.000 0.917 165 V CB 2.027 33.767 31.823 -0.139 0.000 1.018 165 V HN 0.563 nan 8.190 nan 0.000 0.426 166 S N 8.539 124.112 115.700 -0.213 0.000 2.411 166 S HA 0.615 5.085 4.470 0.000 0.000 0.294 166 S C -0.259 174.092 174.600 -0.415 0.000 1.115 166 S CA -0.658 57.363 58.200 -0.297 0.000 1.071 166 S CB 0.089 63.191 63.200 -0.163 0.000 0.967 166 S HN 0.669 nan 8.310 nan 0.000 0.488 167 M N 4.370 123.590 119.600 -0.633 0.000 2.537 167 M HA 0.437 4.917 4.480 0.000 0.000 0.324 167 M C -1.423 174.613 176.300 -0.440 0.000 1.187 167 M CA -0.413 54.575 55.300 -0.521 0.000 0.993 167 M CB 1.424 33.457 32.600 -0.944 0.000 1.666 167 M HN 0.632 nan 8.290 nan 0.000 0.461 168 Y N 1.262 121.679 120.300 0.195 0.000 2.373 168 Y HA 0.462 5.012 4.550 0.000 0.000 0.336 168 Y C -0.631 175.431 175.900 0.270 0.000 0.979 168 Y CA -0.917 57.307 58.100 0.207 0.000 1.080 168 Y CB 1.661 40.182 38.460 0.102 0.000 1.190 168 Y HN 0.451 nan 8.280 nan 0.000 0.446 169 L N 4.716 126.067 121.223 0.214 0.000 2.292 169 L HA 0.487 4.827 4.340 0.000 0.000 0.284 169 L C -0.782 176.119 176.870 0.052 0.000 1.065 169 L CA -0.579 54.182 54.840 -0.131 0.000 0.806 169 L CB 0.637 42.474 42.059 -0.370 0.000 1.175 169 L HN 0.561 nan 8.230 nan 0.000 0.431 170 L N 5.795 127.016 121.223 -0.002 0.000 2.331 170 L HA 0.296 4.636 4.340 0.000 0.000 0.278 170 L C -0.271 176.592 176.870 -0.012 0.000 1.106 170 L CA -0.322 54.532 54.840 0.023 0.000 0.824 170 L CB 0.536 42.607 42.059 0.019 0.000 1.142 170 L HN 0.471 nan 8.230 nan 0.000 0.443 171 L N 3.818 125.045 121.223 0.007 0.000 2.292 171 L HA 0.229 4.569 4.340 0.000 0.000 0.284 171 L C 1.297 178.145 176.870 -0.036 0.000 1.065 171 L CA -0.461 54.364 54.840 -0.024 0.000 0.806 171 L CB 1.231 43.283 42.059 -0.012 0.000 1.175 171 L HN 0.628 nan 8.230 nan 0.000 0.431 172 K N 1.534 121.899 120.400 -0.058 0.000 2.052 172 K HA -0.240 4.080 4.320 0.000 0.000 0.215 172 K C 0.943 177.520 176.600 -0.039 0.000 1.053 172 K CA 2.396 58.651 56.287 -0.053 0.000 0.934 172 K CB -0.155 32.306 32.500 -0.066 0.000 0.717 172 K HN 0.834 nan 8.250 nan 0.000 0.450 173 D N -0.374 120.002 120.400 -0.040 0.000 2.396 173 D HA 0.112 4.752 4.640 0.000 0.000 0.255 173 D C 0.389 176.678 176.300 -0.018 0.000 1.224 173 D CA 0.396 54.378 54.000 -0.029 0.000 0.894 173 D CB -0.202 40.579 40.800 -0.032 0.000 0.939 173 D HN 0.305 nan 8.370 nan 0.000 0.506 174 G N -1.322 107.469 108.800 -0.015 0.000 2.825 174 G HA2 0.358 4.318 3.960 0.000 0.000 0.684 174 G HA3 0.358 4.318 3.960 0.000 0.000 0.684 174 G C 0.360 175.263 174.900 0.005 0.000 1.528 174 G CA -0.415 44.682 45.100 -0.006 0.000 0.963 174 G HN 1.455 nan 8.290 nan 0.000 0.577 175 G N 0.237 109.045 108.800 0.013 0.000 2.662 175 G HA2 0.324 4.284 3.960 0.000 0.000 0.686 175 G HA3 0.324 4.284 3.960 0.000 0.000 0.686 175 G C -0.270 174.669 174.900 0.066 0.000 1.271 175 G CA 0.232 45.351 45.100 0.032 0.000 0.816 175 G HN 1.215 nan 8.290 nan 0.000 0.608 176 R N -0.735 119.828 120.500 0.106 0.000 2.720 176 R HA 0.639 4.980 4.340 0.000 0.000 0.272 176 R C -1.218 175.275 176.300 0.322 0.000 0.991 176 R CA -0.841 55.381 56.100 0.203 0.000 1.010 176 R CB 1.970 32.380 30.300 0.183 0.000 1.141 176 R HN 0.693 nan 8.270 nan 0.000 0.494 177 Y N 1.241 121.669 120.300 0.213 0.000 2.331 177 Y HA 0.317 4.867 4.550 0.000 0.000 0.326 177 Y C -0.813 175.219 175.900 0.220 0.000 1.020 177 Y CA -0.991 57.221 58.100 0.187 0.000 1.136 177 Y CB 1.064 39.591 38.460 0.113 0.000 1.157 177 Y HN 0.456 nan 8.280 nan 0.000 0.444 178 R N 4.631 125.037 120.500 -0.156 0.000 2.410 178 R HA 0.653 4.993 4.340 0.000 0.000 0.288 178 R C -1.415 174.636 176.300 -0.414 0.000 1.051 178 R CA -0.228 55.659 56.100 -0.354 0.000 1.021 178 R CB 0.729 30.888 30.300 -0.236 0.000 1.032 178 R HN 0.807 nan 8.270 nan 0.000 0.481 179 C N 4.037 123.107 119.300 -0.383 0.000 2.551 179 C HA 0.323 4.783 4.460 0.000 0.000 0.332 179 C C -0.984 173.811 174.990 -0.326 0.000 1.139 179 C CA -0.658 58.127 59.018 -0.388 0.000 1.328 179 C CB 1.499 29.067 27.740 -0.287 0.000 1.903 179 C HN 0.884 nan 8.230 nan 0.000 0.459 180 Q N 4.170 123.828 119.800 -0.236 0.000 2.278 180 Q HA 0.624 4.964 4.340 0.000 0.000 0.257 180 Q C -1.562 174.431 176.000 -0.013 0.000 0.928 180 Q CA 0.096 55.804 55.803 -0.158 0.000 0.932 180 Q CB 0.494 29.152 28.738 -0.133 0.000 1.221 180 Q HN 0.594 nan 8.270 nan 0.000 0.434 181 F N 2.726 122.456 119.950 -0.366 0.000 2.420 181 F HA 0.462 4.989 4.527 0.001 0.000 0.342 181 F C -0.295 175.311 175.800 -0.323 0.000 1.113 181 F CA -1.065 56.668 58.000 -0.446 0.000 1.059 181 F CB 1.594 40.304 39.000 -0.484 0.000 1.128 181 F HN 0.551 nan 8.300 nan 0.000 0.475 182 D N 2.426 122.709 120.400 -0.195 0.000 2.602 182 D HA 0.250 4.890 4.640 0.000 0.000 0.245 182 D C -0.951 175.211 176.300 -0.231 0.000 1.325 182 D CA -0.252 53.651 54.000 -0.162 0.000 0.952 182 D CB 2.164 42.891 40.800 -0.122 0.000 1.317 182 D HN 0.332 nan 8.370 nan 0.000 0.577 183 T N 0.281 114.686 114.554 -0.248 0.000 2.912 183 T HA 0.501 4.851 4.350 0.000 0.000 0.288 183 T C 0.077 174.542 174.700 -0.392 0.000 1.030 183 T CA -0.688 61.177 62.100 -0.391 0.000 1.020 183 T CB 2.408 70.870 68.868 -0.675 0.000 1.056 183 T HN 0.003 nan 8.240 nan 0.000 0.480 184 V N 2.734 122.438 119.914 -0.351 0.000 2.378 184 V HA 0.392 4.512 4.120 0.000 0.000 0.288 184 V C -1.351 174.648 176.094 -0.158 0.000 1.016 184 V CA -0.933 61.257 62.300 -0.183 0.000 0.840 184 V CB 0.485 32.281 31.823 -0.045 0.000 0.994 184 V HN 0.829 nan 8.190 nan 0.000 0.431 185 Y N 3.404 123.824 120.300 0.200 0.000 2.331 185 Y HA 0.551 5.101 4.550 0.000 0.000 0.338 185 Y C 0.491 176.585 175.900 0.323 0.000 0.976 185 Y CA -0.622 57.700 58.100 0.370 0.000 1.137 185 Y CB 1.541 40.245 38.460 0.407 0.000 1.172 185 Y HN 0.417 nan 8.280 nan 0.000 0.478 186 K N 2.945 123.718 120.400 0.621 0.000 2.559 186 K HA 0.622 4.943 4.320 0.000 0.000 0.249 186 K C -0.647 176.288 176.600 0.558 0.000 0.958 186 K CA -0.658 55.928 56.287 0.497 0.000 0.901 186 K CB 1.590 34.269 32.500 0.297 0.000 1.124 186 K HN 0.788 nan 8.250 nan 0.000 0.437 187 A N 2.627 125.760 122.820 0.522 0.000 2.462 187 A HA 0.059 4.379 4.320 0.000 0.000 0.243 187 A C 0.762 178.440 177.584 0.157 0.000 1.076 187 A CA 0.081 52.228 52.037 0.184 0.000 0.773 187 A CB 0.283 19.078 19.000 -0.342 0.000 1.010 187 A HN 0.787 nan 8.150 nan 0.000 0.493 188 K N 0.344 120.824 120.400 0.134 0.000 2.442 188 K HA -0.013 4.307 4.320 0.000 0.000 0.198 188 K C 0.578 177.208 176.600 0.050 0.000 1.042 188 K CA 1.242 57.586 56.287 0.095 0.000 0.958 188 K CB 0.006 32.558 32.500 0.086 0.000 0.766 188 K HN 0.602 nan 8.250 nan 0.000 0.474 189 S N -0.540 115.169 115.700 0.016 0.000 2.546 189 S HA 0.251 4.721 4.470 0.000 0.000 0.274 189 S C -0.764 173.825 174.600 -0.020 0.000 1.121 189 S CA -0.992 57.208 58.200 -0.000 0.000 0.887 189 S CB 1.521 64.714 63.200 -0.012 0.000 1.094 189 S HN -0.164 nan 8.310 nan 0.000 0.474 190 V N 5.793 125.708 119.914 0.001 0.000 2.458 190 V HA 0.240 4.361 4.120 0.000 0.000 0.287 190 V C -1.671 174.407 176.094 -0.027 0.000 1.009 190 V CA -0.693 61.610 62.300 0.004 0.000 1.091 190 V CB 0.071 31.904 31.823 0.017 0.000 0.960 190 V HN 0.760 nan 8.190 nan 0.000 0.476 191 P HA 0.210 nan 4.420 nan 0.000 0.275 191 P C 0.684 177.962 177.300 -0.037 0.000 1.228 191 P CA -0.348 62.702 63.100 -0.083 0.000 0.786 191 P CB 1.087 32.704 31.700 -0.138 0.000 0.927 192 S N 1.255 116.931 115.700 -0.041 0.000 2.406 192 S HA -0.010 4.460 4.470 0.000 0.000 0.228 192 S C 0.788 175.374 174.600 -0.023 0.000 1.020 192 S CA 0.727 58.912 58.200 -0.025 0.000 0.965 192 S CB -0.251 62.933 63.200 -0.026 0.000 0.798 192 S HN 0.390 nan 8.310 nan 0.000 0.488 193 K N 0.843 121.221 120.400 -0.038 0.000 2.156 193 K HA 0.583 4.903 4.320 0.000 0.000 0.250 193 K C -0.798 175.790 176.600 -0.019 0.000 0.955 193 K CA -0.385 55.881 56.287 -0.036 0.000 0.855 193 K CB 1.345 33.813 32.500 -0.054 0.000 1.101 193 K HN 0.181 nan 8.250 nan 0.000 0.434 194 M N 2.818 122.414 119.600 -0.006 0.000 2.271 194 M HA 0.271 4.752 4.480 0.000 0.000 0.285 194 M C -2.546 173.750 176.300 -0.007 0.000 1.059 194 M CA -1.889 53.427 55.300 0.027 0.000 0.940 194 M CB 2.122 34.750 32.600 0.046 0.000 1.636 194 M HN 0.353 nan 8.290 nan 0.000 0.460 195 P HA 0.208 nan 4.420 nan 0.000 0.272 195 P C -0.621 176.687 177.300 0.014 0.000 1.230 195 P CA 0.001 63.072 63.100 -0.048 0.000 0.788 195 P CB 0.929 32.601 31.700 -0.047 0.000 0.949 196 E N 0.354 120.547 120.200 -0.012 0.000 2.312 196 E HA 0.142 4.492 4.350 0.000 0.000 0.259 196 E C -0.023 176.643 176.600 0.109 0.000 1.122 196 E CA -0.605 55.798 56.400 0.006 0.000 0.922 196 E CB 0.545 30.187 29.700 -0.096 0.000 1.109 196 E HN 0.531 nan 8.360 nan 0.000 0.442 197 W N 3.220 124.545 121.300 0.042 0.000 2.193 197 W HA 0.078 4.738 4.660 0.000 0.000 0.338 197 W C -0.437 176.100 176.519 0.028 0.000 1.310 197 W CA -0.058 57.292 57.345 0.009 0.000 1.243 197 W CB 0.002 29.404 29.460 -0.097 0.000 1.165 197 W HN 0.632 nan 8.180 nan 0.000 0.566 198 H N 0.643 119.738 119.070 0.042 0.000 2.984 198 H HA 0.597 5.153 4.556 0.000 0.000 0.277 198 H C -1.920 173.357 175.328 -0.085 0.000 1.502 198 H CA -1.521 54.387 56.048 -0.233 0.000 1.195 198 H CB 0.822 30.511 29.762 -0.121 0.000 1.866 198 H HN 0.469 nan 8.280 nan 0.000 0.594 199 F N -0.074 119.993 119.950 0.196 0.000 2.538 199 F HA 0.632 5.160 4.527 0.000 0.000 0.325 199 F C 0.093 175.926 175.800 0.055 0.000 1.066 199 F CA -0.989 57.092 58.000 0.135 0.000 0.946 199 F CB 2.346 41.479 39.000 0.222 0.000 1.199 199 F HN 0.181 nan 8.300 nan 0.000 0.473 200 I N 2.157 122.851 120.570 0.207 0.000 2.478 200 I HA 0.271 4.441 4.170 0.000 0.000 0.287 200 I C -1.045 174.960 176.117 -0.187 0.000 1.042 200 I CA -0.684 60.555 61.300 -0.102 0.000 1.067 200 I CB 2.075 39.919 38.000 -0.259 0.000 1.233 200 I HN 0.525 nan 8.210 nan 0.000 0.431 201 Q N 5.298 124.998 119.800 -0.167 0.000 2.256 201 Q HA 0.484 4.824 4.340 0.000 0.000 0.257 201 Q C -1.061 174.758 176.000 -0.302 0.000 0.936 201 Q CA -0.644 55.100 55.803 -0.098 0.000 0.903 201 Q CB 2.256 31.089 28.738 0.159 0.000 1.263 201 Q HN 0.532 nan 8.270 nan 0.000 0.440 202 H N 1.273 120.343 119.070 -0.000 0.000 2.731 202 H HA 0.442 4.998 4.556 0.000 0.000 0.368 202 H C -0.728 174.616 175.328 0.026 0.000 1.168 202 H CA -0.794 55.249 56.048 -0.007 0.000 1.181 202 H CB 1.990 31.741 29.762 -0.018 0.000 1.743 202 H HN 0.305 nan 8.280 nan 0.000 0.547 203 K N 2.586 123.104 120.400 0.198 0.000 2.803 203 K HA 0.219 4.539 4.320 0.000 0.000 0.229 203 K C -1.375 175.338 176.600 0.188 0.000 1.084 203 K CA -0.269 56.125 56.287 0.179 0.000 1.063 203 K CB 1.013 33.615 32.500 0.171 0.000 1.254 203 K HN 0.487 nan 8.250 nan 0.000 0.551 204 L N 5.260 126.593 121.223 0.184 0.000 2.275 204 L HA 0.502 4.842 4.340 0.000 0.000 0.288 204 L C -0.909 176.090 176.870 0.215 0.000 1.046 204 L CA -0.610 54.345 54.840 0.192 0.000 0.805 204 L CB 0.761 42.932 42.059 0.186 0.000 1.193 204 L HN 0.470 nan 8.230 nan 0.000 0.426 205 L N 4.948 126.279 121.223 0.181 0.000 2.354 205 L HA 0.644 4.984 4.340 0.000 0.000 0.264 205 L C -0.556 176.402 176.870 0.148 0.000 1.008 205 L CA -0.723 54.210 54.840 0.154 0.000 0.819 205 L CB 2.391 44.519 42.059 0.115 0.000 1.339 205 L HN 0.557 nan 8.230 nan 0.000 0.420 206 R N 1.709 122.280 120.500 0.119 0.000 2.686 206 R HA 0.527 4.868 4.340 0.000 0.000 0.283 206 R C -1.542 174.799 176.300 0.068 0.000 0.978 206 R CA -0.550 55.617 56.100 0.111 0.000 0.897 206 R CB 2.238 32.584 30.300 0.078 0.000 1.192 206 R HN 0.749 nan 8.270 nan 0.000 0.457 207 E N 2.738 122.994 120.200 0.094 0.000 2.343 207 E HA 0.160 4.510 4.350 0.000 0.000 0.260 207 E C -1.607 175.052 176.600 0.097 0.000 0.908 207 E CA -0.853 55.585 56.400 0.064 0.000 0.814 207 E CB 1.343 31.073 29.700 0.051 0.000 1.302 207 E HN 0.550 nan 8.360 nan 0.000 0.408 208 D N 2.519 122.944 120.400 0.042 0.000 2.400 208 D HA 0.151 4.791 4.640 0.000 0.000 0.238 208 D C 0.048 176.393 176.300 0.075 0.000 1.157 208 D CA 0.170 54.211 54.000 0.068 0.000 0.889 208 D CB 0.807 41.587 40.800 -0.034 0.000 1.199 208 D HN 0.518 nan 8.370 nan 0.000 0.436 209 R N 0.669 121.229 120.500 0.099 0.000 2.534 209 R HA 0.217 4.557 4.340 0.000 0.000 0.438 209 R C -0.494 175.831 176.300 0.042 0.000 0.913 209 R CA -0.311 55.821 56.100 0.054 0.000 1.130 209 R CB 0.502 30.828 30.300 0.043 0.000 1.611 209 R HN 0.274 nan 8.270 nan 0.000 0.571 210 S N 1.032 116.761 115.700 0.047 0.000 2.576 210 S HA 0.210 4.681 4.470 0.000 0.000 0.272 210 S C -0.120 174.484 174.600 0.007 0.000 1.352 210 S CA -0.224 57.994 58.200 0.030 0.000 1.021 210 S CB 0.562 63.772 63.200 0.017 0.000 0.887 210 S HN 0.266 nan 8.310 nan 0.000 0.542 211 D N -1.313 119.088 120.400 0.002 0.000 2.756 211 D HA 0.538 5.178 4.640 0.000 0.000 0.226 211 D C -0.115 176.182 176.300 -0.007 0.000 1.186 211 D CA -0.927 53.071 54.000 -0.004 0.000 0.845 211 D CB 0.970 41.768 40.800 -0.002 0.000 1.610 211 D HN 0.393 nan 8.370 nan 0.000 0.465 212 A N 0.635 123.449 122.820 -0.010 0.000 2.283 212 A HA -0.116 4.205 4.320 0.000 0.000 0.203 212 A C 1.372 178.952 177.584 -0.006 0.000 1.297 212 A CA 1.269 53.300 52.037 -0.011 0.000 0.828 212 A CB -0.649 18.343 19.000 -0.012 0.000 0.749 212 A HN 0.464 nan 8.150 nan 0.000 0.511 213 K N -1.189 119.210 120.400 -0.003 0.000 2.517 213 K HA 0.183 4.503 4.320 0.000 0.000 0.210 213 K C -0.759 175.844 176.600 0.004 0.000 1.166 213 K CA -0.086 56.201 56.287 0.001 0.000 1.030 213 K CB 0.543 33.044 32.500 0.001 0.000 0.974 213 K HN 0.279 nan 8.250 nan 0.000 0.585 214 N N 0.987 119.689 118.700 0.004 0.000 4.091 214 N HA -0.049 4.691 4.740 0.000 0.000 0.196 214 N C -2.162 173.358 175.510 0.016 0.000 1.048 214 N CA -0.431 52.624 53.050 0.009 0.000 1.120 214 N CB 1.613 40.102 38.487 0.004 0.000 1.637 214 N HN 0.222 nan 8.380 nan 0.000 0.727 215 Q N 2.786 122.604 119.800 0.030 0.000 2.377 215 Q HA 0.364 4.705 4.340 0.000 0.000 0.249 215 Q C -0.859 175.215 176.000 0.123 0.000 1.005 215 Q CA -0.182 55.663 55.803 0.070 0.000 0.912 215 Q CB 0.353 29.125 28.738 0.057 0.000 1.223 215 Q HN 0.442 nan 8.270 nan 0.000 0.459 216 K N 2.942 123.420 120.400 0.131 0.000 2.443 216 K HA 0.766 5.086 4.320 0.000 0.000 0.251 216 K C -1.352 175.372 176.600 0.207 0.000 0.972 216 K CA -0.987 55.329 56.287 0.049 0.000 0.833 216 K CB 1.581 34.056 32.500 -0.043 0.000 1.317 216 K HN 0.637 nan 8.250 nan 0.000 0.441 217 W N -0.102 121.129 121.300 -0.115 0.000 3.059 217 W HA 0.354 5.014 4.660 0.000 0.000 0.329 217 W C -2.101 174.341 176.519 -0.128 0.000 1.246 217 W CA -0.789 56.489 57.345 -0.112 0.000 1.190 217 W CB 1.043 30.435 29.460 -0.113 0.000 1.423 217 W HN 0.768 nan 8.180 nan 0.000 0.571 218 Q N 1.916 121.792 119.800 0.126 0.000 2.342 218 Q HA 0.770 5.110 4.340 0.000 0.000 0.267 218 Q C -1.676 174.387 176.000 0.104 0.000 1.038 218 Q CA -0.762 55.041 55.803 -0.001 0.000 0.832 218 Q CB 1.977 30.715 28.738 0.000 0.000 1.323 218 Q HN 0.707 nan 8.270 nan 0.000 0.448 219 L N 1.580 122.803 121.223 -0.000 0.000 2.354 219 L HA 0.690 5.031 4.340 0.000 0.000 0.264 219 L C -0.472 176.406 176.870 0.013 0.000 1.008 219 L CA -0.754 54.120 54.840 0.058 0.000 0.819 219 L CB 2.673 44.763 42.059 0.052 0.000 1.339 219 L HN 0.617 nan 8.230 nan 0.000 0.420 220 T N 1.082 115.670 114.554 0.057 0.000 2.909 220 T HA 0.464 4.814 4.350 0.000 0.000 0.299 220 T C -1.592 173.161 174.700 0.088 0.000 1.073 220 T CA -0.489 61.642 62.100 0.051 0.000 0.999 220 T CB 2.095 71.000 68.868 0.061 0.000 1.098 220 T HN 0.658 nan 8.240 nan 0.000 0.477 221 E N 1.576 121.830 120.200 0.091 0.000 2.343 221 E HA 0.392 4.742 4.350 0.000 0.000 0.278 221 E C -2.040 174.692 176.600 0.219 0.000 0.910 221 E CA -0.653 55.837 56.400 0.149 0.000 0.757 221 E CB 1.454 31.234 29.700 0.135 0.000 1.218 221 E HN 0.620 nan 8.360 nan 0.000 0.435 222 H N 1.806 120.943 119.070 0.111 0.000 2.744 222 H HA 0.732 5.288 4.556 0.000 0.000 0.339 222 H C -1.914 173.466 175.328 0.085 0.000 1.004 222 H CA -0.199 55.910 56.048 0.103 0.000 1.257 222 H CB 1.517 31.334 29.762 0.092 0.000 1.552 222 H HN 0.547 nan 8.280 nan 0.000 0.522 223 A N 5.721 128.480 122.820 -0.102 0.000 2.455 223 A HA 0.680 5.000 4.320 0.000 0.000 0.300 223 A C -1.385 175.985 177.584 -0.356 0.000 1.040 223 A CA -0.627 51.258 52.037 -0.255 0.000 0.697 223 A CB 0.914 19.824 19.000 -0.150 0.000 1.265 223 A HN 0.603 nan 8.150 nan 0.000 0.407 224 I N 1.739 122.029 120.570 -0.467 0.000 2.499 224 I HA 0.542 4.712 4.170 0.000 0.000 0.288 224 I C 0.484 176.041 176.117 -0.933 0.000 1.048 224 I CA -0.578 60.325 61.300 -0.661 0.000 1.062 224 I CB 2.125 39.710 38.000 -0.691 0.000 1.238 224 I HN 0.774 nan 8.210 nan 0.000 0.426 225 A N 6.613 128.886 122.820 -0.912 0.000 2.363 225 A HA 0.821 5.141 4.320 0.000 0.000 0.270 225 A C -0.994 176.153 177.584 -0.728 0.000 1.121 225 A CA 0.205 51.794 52.037 -0.747 0.000 0.800 225 A CB 0.096 18.434 19.000 -1.103 0.000 1.052 225 A HN 0.559 nan 8.150 nan 0.000 0.493 226 F N 1.782 121.741 119.950 0.015 0.000 2.650 226 F HA 0.672 5.199 4.527 0.001 0.000 0.320 226 F C -2.382 173.479 175.800 0.101 0.000 1.091 226 F CA -2.103 55.929 58.000 0.053 0.000 0.962 226 F CB 2.268 41.317 39.000 0.080 0.000 1.363 226 F HN 0.322 nan 8.300 nan 0.000 0.482 227 P HA 0.222 nan 4.420 nan 0.000 0.287 227 P C -0.943 176.422 177.300 0.109 0.000 1.292 227 P CA -0.764 62.351 63.100 0.025 0.000 0.879 227 P CB 1.751 33.429 31.700 -0.036 0.000 1.214 228 S N 0.281 115.927 115.700 -0.090 0.000 2.546 228 S HA 0.166 4.636 4.470 0.000 0.000 0.290 228 S C 1.216 175.888 174.600 0.119 0.000 1.290 228 S CA -0.029 58.265 58.200 0.155 0.000 1.069 228 S CB -0.568 62.694 63.200 0.103 0.000 0.846 228 S HN 0.483 nan 8.310 nan 0.000 0.495 229 A N 3.988 126.895 122.820 0.145 0.000 2.258 229 A HA 0.456 4.776 4.320 0.000 0.000 0.206 229 A C 1.026 178.644 177.584 0.055 0.000 1.222 229 A CA 0.717 52.793 52.037 0.065 0.000 0.822 229 A CB -1.357 17.654 19.000 0.018 0.000 0.804 229 A HN 1.249 nan 8.150 nan 0.000 0.483 230 L N 0.000 121.267 121.223 0.074 0.000 2.949 230 L HA 0.000 4.340 4.340 0.000 0.000 0.249 230 L CA 0.000 54.877 54.840 0.062 0.000 0.813 230 L CB 0.000 42.113 42.059 0.090 0.000 0.961 230 L HN 0.000 nan 8.230 nan 0.000 0.502