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 1xkq_1_B DATA FIRST_RESID 2 DATA SEQUENCE PRFSNKTVII TGSSNGIGRT TAILFAQEGA NVTITGRSSE RLEETRQIIL DATA SEQUENCE KSGVSEKQVN SVVADVTTED GQDQIINSTL KQFGKIDVLV NNAGAAIPDA DATA SEQUENCE FGTTGTDQGI DIYHKTLKLN LQAVIEMTKK VKPHLVASKG EIVNVSSIVA DATA SEQUENCE GPQAQPDFLY YAIAKAALDQ YTRSTAIDLA KFGIRVNSVS PGMVETGFTN DATA SEQUENCE AMGMPDQASQ KFYNFMASHK ECIPIGAAGK PEHIANIILF LADRNLSFYI DATA SEQUENCE LGQSIVADGG TSLVMGTQAH D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.270 177.300 -0.050 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 2 P CB 0.000 31.693 31.700 -0.011 0.000 0.726 3 R N 0.138 120.576 120.500 -0.103 0.000 2.091 3 R HA 0.036 4.376 4.340 0.000 0.000 0.238 3 R C 0.452 176.437 176.300 -0.525 0.000 1.136 3 R CA 1.499 57.389 56.100 -0.349 0.000 0.959 3 R CB -0.334 29.684 30.300 -0.471 0.000 0.856 3 R HN 0.154 nan 8.270 nan 0.000 0.437 4 F N 0.383 120.372 119.950 0.066 0.000 2.908 4 F HA 0.269 4.796 4.527 0.000 0.000 0.328 4 F C -0.042 175.783 175.800 0.042 0.000 1.211 4 F CA -0.512 57.539 58.000 0.084 0.000 1.291 4 F CB 0.645 39.757 39.000 0.187 0.000 0.962 4 F HN -0.259 nan 8.300 nan 0.000 0.505 5 S N 1.527 117.295 115.700 0.113 0.000 2.533 5 S HA 0.035 4.505 4.470 0.000 0.000 0.282 5 S C 0.765 175.401 174.600 0.059 0.000 1.304 5 S CA -0.105 58.139 58.200 0.072 0.000 1.063 5 S CB 0.031 63.252 63.200 0.035 0.000 0.881 5 S HN 0.531 nan 8.310 nan 0.000 0.493 6 N N 0.917 119.639 118.700 0.037 0.000 2.776 6 N HA -0.123 4.617 4.740 0.000 0.000 0.249 6 N C -1.179 174.339 175.510 0.013 0.000 1.111 6 N CA 0.899 53.960 53.050 0.018 0.000 0.711 6 N CB -0.531 37.971 38.487 0.025 0.000 1.065 6 N HN 0.469 nan 8.380 nan 0.000 0.556 7 K N 0.773 121.180 120.400 0.011 0.000 2.345 7 K HA 0.383 4.703 4.320 0.000 0.000 0.255 7 K C 0.330 176.844 176.600 -0.143 0.000 0.934 7 K CA -0.374 55.911 56.287 -0.003 0.000 0.801 7 K CB 1.704 34.283 32.500 0.132 0.000 1.137 7 K HN 0.186 nan 8.250 nan 0.000 0.424 8 T N -1.025 113.414 114.554 -0.191 0.000 2.744 8 T HA 0.501 4.851 4.350 0.000 0.000 0.291 8 T C 0.086 174.606 174.700 -0.301 0.000 0.957 8 T CA -0.684 61.216 62.100 -0.333 0.000 1.002 8 T CB 0.517 69.225 68.868 -0.265 0.000 0.919 8 T HN 0.118 nan 8.240 nan 0.000 0.468 9 V N 5.134 124.808 119.914 -0.399 0.000 2.448 9 V HA 0.452 4.572 4.120 0.000 0.000 0.295 9 V C 0.080 175.980 176.094 -0.323 0.000 1.025 9 V CA -1.005 61.014 62.300 -0.470 0.000 0.859 9 V CB 1.400 32.663 31.823 -0.933 0.000 0.988 9 V HN 0.910 nan 8.190 nan 0.000 0.431 10 I N 5.694 126.130 120.570 -0.224 0.000 2.315 10 I HA 0.391 4.561 4.170 0.000 0.000 0.291 10 I C -0.626 175.419 176.117 -0.120 0.000 1.006 10 I CA -0.309 60.921 61.300 -0.117 0.000 1.265 10 I CB 1.236 39.203 38.000 -0.055 0.000 1.387 10 I HN 0.388 nan 8.210 nan 0.000 0.475 11 I N 5.954 126.480 120.570 -0.074 0.000 2.405 11 I HA 0.170 4.340 4.170 0.000 0.000 0.280 11 I C 0.672 176.794 176.117 0.007 0.000 1.027 11 I CA -0.428 60.853 61.300 -0.031 0.000 1.161 11 I CB 0.865 38.864 38.000 -0.001 0.000 1.300 11 I HN 0.526 nan 8.210 nan 0.000 0.463 12 T N 0.893 115.457 114.554 0.017 0.000 2.898 12 T HA 0.418 4.768 4.350 0.000 0.000 0.301 12 T C 1.170 175.896 174.700 0.044 0.000 1.049 12 T CA 0.322 62.440 62.100 0.030 0.000 1.095 12 T CB 1.361 70.249 68.868 0.034 0.000 0.976 12 T HN 1.078 nan 8.240 nan 0.000 0.539 13 G N 1.494 110.321 108.800 0.046 0.000 2.305 13 G HA2 -0.269 3.691 3.960 0.000 0.000 0.287 13 G HA3 -0.269 3.691 3.960 0.000 0.000 0.287 13 G C 0.517 175.450 174.900 0.055 0.000 1.036 13 G CA 0.375 45.508 45.100 0.055 0.000 0.887 13 G HN 1.621 nan 8.290 nan 0.000 0.505 14 S N -0.873 114.855 115.700 0.046 0.000 2.597 14 S HA 0.339 4.809 4.470 0.000 0.000 0.224 14 S C 1.809 176.434 174.600 0.042 0.000 0.955 14 S CA 0.760 58.988 58.200 0.047 0.000 0.933 14 S CB 0.512 63.739 63.200 0.045 0.000 0.788 14 S HN 1.314 nan 8.310 nan 0.000 0.488 15 S N 0.734 116.458 115.700 0.040 0.000 2.575 15 S HA 0.284 4.754 4.470 0.000 0.000 0.215 15 S C 0.270 174.892 174.600 0.036 0.000 0.966 15 S CA -0.379 57.842 58.200 0.034 0.000 0.911 15 S CB -0.351 62.867 63.200 0.029 0.000 0.780 15 S HN 0.473 nan 8.310 nan 0.000 0.514 16 N N -0.937 117.789 118.700 0.044 0.000 3.348 16 N HA 0.463 5.203 4.740 0.000 0.000 0.233 16 N C 0.306 175.850 175.510 0.056 0.000 1.440 16 N CA 0.606 53.684 53.050 0.047 0.000 0.887 16 N CB 0.752 39.269 38.487 0.050 0.000 1.410 16 N HN 0.357 nan 8.380 nan 0.000 0.502 17 G N 1.200 110.034 108.800 0.056 0.000 2.652 17 G HA2 -0.337 3.623 3.960 0.000 0.000 0.318 17 G HA3 -0.337 3.623 3.960 0.000 0.000 0.318 17 G C 1.259 176.183 174.900 0.040 0.000 1.295 17 G CA 0.748 45.882 45.100 0.056 0.000 0.999 17 G HN 0.651 nan 8.290 nan 0.000 0.548 18 I N 1.633 122.230 120.570 0.044 0.000 2.208 18 I HA -0.103 4.067 4.170 0.000 0.000 0.245 18 I C 3.101 179.246 176.117 0.047 0.000 1.097 18 I CA 1.834 63.155 61.300 0.035 0.000 1.363 18 I CB -0.785 37.238 38.000 0.038 0.000 1.051 18 I HN 0.614 nan 8.210 nan 0.000 0.413 19 G N 0.671 109.507 108.800 0.060 0.000 2.422 19 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 19 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 19 G C 1.762 176.699 174.900 0.060 0.000 1.146 19 G CA 0.733 45.872 45.100 0.065 0.000 0.769 19 G HN 0.312 nan 8.290 nan 0.000 0.547 20 R N 0.461 120.990 120.500 0.049 0.000 2.070 20 R HA -0.121 4.219 4.340 0.000 0.000 0.233 20 R C 2.856 179.179 176.300 0.037 0.000 1.137 20 R CA 2.331 58.456 56.100 0.042 0.000 0.945 20 R CB -0.842 29.478 30.300 0.034 0.000 0.845 20 R HN 0.432 nan 8.270 nan 0.000 0.430 21 T N -2.189 112.379 114.554 0.024 0.000 2.867 21 T HA -0.061 4.289 4.350 0.000 0.000 0.268 21 T C 1.832 176.540 174.700 0.013 0.000 1.057 21 T CA 1.705 63.810 62.100 0.008 0.000 1.136 21 T CB -0.479 68.380 68.868 -0.016 0.000 0.874 21 T HN 0.246 nan 8.240 nan 0.000 0.466 22 T N 2.054 116.630 114.554 0.037 0.000 2.777 22 T HA 0.147 4.497 4.350 0.000 0.000 0.266 22 T C 2.481 177.274 174.700 0.155 0.000 1.040 22 T CA 1.232 63.367 62.100 0.059 0.000 1.141 22 T CB -0.804 68.137 68.868 0.121 0.000 0.868 22 T HN 0.608 nan 8.240 nan 0.000 0.444 23 A N 1.070 123.983 122.820 0.155 0.000 1.933 23 A HA 0.003 4.323 4.320 0.000 0.000 0.218 23 A C 2.267 179.927 177.584 0.127 0.000 1.175 23 A CA 1.102 53.238 52.037 0.164 0.000 0.628 23 A CB -0.757 18.295 19.000 0.087 0.000 0.814 23 A HN 0.529 nan 8.150 nan 0.000 0.444 24 I N -0.354 120.260 120.570 0.073 0.000 2.226 24 I HA -0.255 3.915 4.170 0.000 0.000 0.245 24 I C 2.370 178.512 176.117 0.040 0.000 1.100 24 I CA 1.063 62.393 61.300 0.049 0.000 1.374 24 I CB -0.329 37.687 38.000 0.026 0.000 1.057 24 I HN 0.298 nan 8.210 nan 0.000 0.413 25 L N -0.539 120.686 121.223 0.003 0.000 2.027 25 L HA -0.202 4.139 4.340 0.000 0.000 0.206 25 L C 2.595 179.447 176.870 -0.030 0.000 1.074 25 L CA 1.399 56.209 54.840 -0.049 0.000 0.745 25 L CB -0.618 41.356 42.059 -0.143 0.000 0.898 25 L HN 0.120 nan 8.230 nan 0.000 0.433 26 F N 0.415 120.343 119.950 -0.036 0.000 2.126 26 F HA -0.254 4.273 4.527 0.000 0.000 0.299 26 F C 2.612 178.401 175.800 -0.017 0.000 1.096 26 F CA 1.366 59.312 58.000 -0.091 0.000 1.255 26 F CB -0.832 38.047 39.000 -0.203 0.000 0.997 26 F HN 0.026 nan 8.300 nan 0.000 0.479 27 A N -0.319 122.605 122.820 0.174 0.000 1.865 27 A HA -0.250 4.070 4.320 0.000 0.000 0.217 27 A C 2.136 179.777 177.584 0.095 0.000 1.191 27 A CA 1.773 53.872 52.037 0.104 0.000 0.623 27 A CB -0.934 18.110 19.000 0.074 0.000 0.826 27 A HN 0.463 nan 8.150 nan 0.000 0.444 28 Q N -0.642 119.206 119.800 0.080 0.000 2.234 28 Q HA -0.161 4.179 4.340 0.000 0.000 0.206 28 Q C 1.056 177.108 176.000 0.087 0.000 0.980 28 Q CA 1.133 56.975 55.803 0.066 0.000 0.869 28 Q CB -0.161 28.603 28.738 0.044 0.000 0.912 28 Q HN 0.569 nan 8.270 nan 0.000 0.436 29 E N -0.526 119.758 120.200 0.139 0.000 2.494 29 E HA 0.029 4.379 4.350 0.000 0.000 0.193 29 E C 0.937 177.655 176.600 0.197 0.000 1.074 29 E CA 0.573 57.094 56.400 0.201 0.000 0.867 29 E CB 0.289 30.237 29.700 0.414 0.000 0.924 29 E HN 0.507 nan 8.360 nan 0.000 0.502 30 G N 0.725 109.610 108.800 0.141 0.000 2.136 30 G HA2 -0.264 3.696 3.960 0.000 0.000 0.242 30 G HA3 -0.264 3.696 3.960 0.000 0.000 0.242 30 G C 0.414 175.375 174.900 0.102 0.000 0.989 30 G CA 0.255 45.418 45.100 0.104 0.000 0.682 30 G HN 0.519 nan 8.290 nan 0.000 0.522 31 A N -0.537 122.356 122.820 0.122 0.000 2.282 31 A HA 0.746 5.066 4.320 0.000 0.000 0.319 31 A C 0.275 177.790 177.584 -0.114 0.000 1.121 31 A CA -0.353 51.703 52.037 0.033 0.000 0.836 31 A CB 0.563 19.602 19.000 0.065 0.000 1.146 31 A HN 0.460 nan 8.150 nan 0.000 0.494 32 N N -0.389 118.126 118.700 -0.308 0.000 2.458 32 N HA 0.457 5.197 4.740 0.000 0.000 0.270 32 N C -1.189 173.970 175.510 -0.584 0.000 1.102 32 N CA -0.237 52.417 53.050 -0.660 0.000 0.967 32 N CB 1.280 38.950 38.487 -1.363 0.000 1.078 32 N HN 0.336 nan 8.380 nan 0.000 0.471 33 V N 1.799 121.505 119.914 -0.345 0.000 2.588 33 V HA 0.327 4.447 4.120 0.000 0.000 0.304 33 V C -0.095 176.013 176.094 0.024 0.000 1.042 33 V CA -0.646 61.555 62.300 -0.166 0.000 0.877 33 V CB 2.033 33.819 31.823 -0.062 0.000 0.996 33 V HN 0.603 nan 8.190 nan 0.000 0.425 34 T N 6.341 120.911 114.554 0.026 0.000 2.770 34 T HA 0.569 4.919 4.350 0.000 0.000 0.297 34 T C -0.144 174.580 174.700 0.039 0.000 0.997 34 T CA -0.099 62.062 62.100 0.103 0.000 0.949 34 T CB 0.208 69.144 68.868 0.113 0.000 0.941 34 T HN 0.602 nan 8.240 nan 0.000 0.457 35 I N 1.026 121.626 120.570 0.049 0.000 2.498 35 I HA 0.885 5.055 4.170 0.000 0.000 0.301 35 I C -0.011 176.126 176.117 0.033 0.000 0.984 35 I CA -0.539 60.782 61.300 0.036 0.000 1.204 35 I CB 1.999 40.023 38.000 0.040 0.000 1.362 35 I HN 0.436 nan 8.210 nan 0.000 0.471 36 T N 2.676 117.247 114.554 0.029 0.000 2.853 36 T HA 0.814 5.164 4.350 0.000 0.000 0.311 36 T C -0.617 174.099 174.700 0.026 0.000 1.307 36 T CA 0.031 62.146 62.100 0.025 0.000 1.019 36 T CB 1.714 70.594 68.868 0.022 0.000 1.264 36 T HN 1.329 nan 8.240 nan 0.000 0.497 37 G N 1.623 110.436 108.800 0.022 0.000 2.340 37 G HA2 0.400 4.360 3.960 0.000 0.000 0.299 37 G HA3 0.400 4.360 3.960 0.000 0.000 0.299 37 G C -0.350 174.560 174.900 0.017 0.000 1.291 37 G CA -0.527 44.586 45.100 0.023 0.000 0.841 37 G HN 0.710 nan 8.290 nan 0.000 0.500 38 R N -0.362 120.147 120.500 0.015 0.000 2.146 38 R HA 0.330 4.671 4.340 0.000 0.000 0.206 38 R C 1.441 177.746 176.300 0.008 0.000 1.049 38 R CA 0.686 56.792 56.100 0.010 0.000 1.029 38 R CB 0.045 30.349 30.300 0.008 0.000 0.949 38 R HN 0.368 nan 8.270 nan 0.000 0.471 39 S N 0.832 116.538 115.700 0.010 0.000 2.414 39 S HA 0.083 4.553 4.470 0.000 0.000 0.290 39 S C 0.769 175.375 174.600 0.010 0.000 1.160 39 S CA -0.465 57.740 58.200 0.009 0.000 1.069 39 S CB 0.584 63.789 63.200 0.009 0.000 1.012 39 S HN 0.231 nan 8.310 nan 0.000 0.510 40 S N 4.639 120.343 115.700 0.008 0.000 2.383 40 S HA -0.130 4.340 4.470 0.000 0.000 0.229 40 S C 1.654 176.259 174.600 0.010 0.000 1.030 40 S CA 1.470 59.675 58.200 0.008 0.000 1.002 40 S CB -0.321 62.882 63.200 0.006 0.000 0.829 40 S HN 0.782 nan 8.310 nan 0.000 0.467 41 E N 1.265 121.470 120.200 0.009 0.000 2.051 41 E HA -0.033 4.317 4.350 0.000 0.000 0.192 41 E C 2.265 178.873 176.600 0.013 0.000 0.991 41 E CA 0.989 57.395 56.400 0.010 0.000 0.799 41 E CB -0.149 29.556 29.700 0.008 0.000 0.748 41 E HN 0.366 nan 8.360 nan 0.000 0.449 42 R N -0.131 120.377 120.500 0.014 0.000 2.148 42 R HA -0.026 4.314 4.340 0.000 0.000 0.223 42 R C 2.196 178.508 176.300 0.020 0.000 1.088 42 R CA 0.554 56.664 56.100 0.018 0.000 0.985 42 R CB -0.282 30.029 30.300 0.019 0.000 0.880 42 R HN 0.140 nan 8.270 nan 0.000 0.451 43 L N 1.444 122.678 121.223 0.019 0.000 2.056 43 L HA -0.132 4.208 4.340 0.000 0.000 0.207 43 L C 2.127 179.009 176.870 0.022 0.000 1.078 43 L CA 1.912 56.764 54.840 0.022 0.000 0.749 43 L CB -0.439 41.632 42.059 0.020 0.000 0.901 43 L HN -0.020 nan 8.230 nan 0.000 0.433 44 E N 0.070 120.281 120.200 0.018 0.000 2.106 44 E HA -0.277 4.073 4.350 0.000 0.000 0.192 44 E C 2.133 178.744 176.600 0.019 0.000 0.984 44 E CA 1.568 57.978 56.400 0.018 0.000 0.806 44 E CB -0.250 29.459 29.700 0.014 0.000 0.750 44 E HN 0.665 nan 8.360 nan 0.000 0.458 45 E N -0.876 119.335 120.200 0.018 0.000 2.085 45 E HA -0.185 4.165 4.350 0.000 0.000 0.194 45 E C 1.611 178.223 176.600 0.021 0.000 0.994 45 E CA 1.767 58.178 56.400 0.018 0.000 0.801 45 E CB -0.129 29.581 29.700 0.018 0.000 0.743 45 E HN 0.265 nan 8.360 nan 0.000 0.453 46 T N 0.593 115.161 114.554 0.024 0.000 2.777 46 T HA -0.099 4.251 4.350 0.000 0.000 0.266 46 T C 1.846 176.564 174.700 0.030 0.000 1.040 46 T CA 0.816 62.933 62.100 0.028 0.000 1.141 46 T CB -0.168 68.719 68.868 0.032 0.000 0.868 46 T HN 0.119 nan 8.240 nan 0.000 0.444 47 R N 0.746 121.264 120.500 0.030 0.000 2.083 47 R HA -0.091 4.249 4.340 0.000 0.000 0.237 47 R C 2.582 178.899 176.300 0.029 0.000 1.137 47 R CA 1.257 57.376 56.100 0.032 0.000 0.951 47 R CB -0.260 30.058 30.300 0.029 0.000 0.851 47 R HN 0.374 nan 8.270 nan 0.000 0.434 48 Q N 0.229 120.043 119.800 0.024 0.000 2.084 48 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 48 Q C 2.108 178.121 176.000 0.021 0.000 0.978 48 Q CA 0.976 56.792 55.803 0.021 0.000 0.844 48 Q CB -0.204 28.545 28.738 0.017 0.000 0.898 48 Q HN 0.315 nan 8.270 nan 0.000 0.426 49 I N 0.647 121.229 120.570 0.021 0.000 2.264 49 I HA -0.257 3.913 4.170 0.000 0.000 0.248 49 I C 2.334 178.465 176.117 0.023 0.000 1.111 49 I CA 1.152 62.464 61.300 0.020 0.000 1.382 49 I CB -1.124 36.888 38.000 0.019 0.000 1.060 49 I HN 0.165 nan 8.210 nan 0.000 0.418 50 I N 0.198 120.785 120.570 0.029 0.000 2.286 50 I HA -0.264 3.906 4.170 0.000 0.000 0.245 50 I C 2.573 178.710 176.117 0.032 0.000 1.104 50 I CA 1.050 62.371 61.300 0.034 0.000 1.397 50 I CB -0.306 37.718 38.000 0.042 0.000 1.072 50 I HN 0.131 nan 8.210 nan 0.000 0.417 51 L N 0.696 121.938 121.223 0.031 0.000 2.017 51 L HA -0.212 4.128 4.340 0.000 0.000 0.208 51 L C 2.335 179.220 176.870 0.024 0.000 1.073 51 L CA 1.529 56.386 54.840 0.028 0.000 0.745 51 L CB -0.673 41.401 42.059 0.026 0.000 0.894 51 L HN 0.183 nan 8.230 nan 0.000 0.432 52 K N -0.467 119.946 120.400 0.021 0.000 2.520 52 K HA -0.131 4.189 4.320 0.000 0.000 0.197 52 K C 2.040 178.651 176.600 0.018 0.000 1.043 52 K CA 1.015 57.312 56.287 0.018 0.000 0.944 52 K CB -0.122 32.387 32.500 0.015 0.000 0.770 52 K HN 0.148 nan 8.250 nan 0.000 0.480 53 S N -0.547 115.166 115.700 0.021 0.000 2.558 53 S HA 0.073 4.543 4.470 0.000 0.000 0.217 53 S C 1.172 175.785 174.600 0.023 0.000 0.975 53 S CA 0.709 58.923 58.200 0.022 0.000 0.912 53 S CB 0.091 63.307 63.200 0.026 0.000 0.776 53 S HN 0.518 nan 8.310 nan 0.000 0.526 54 G N 0.294 109.108 108.800 0.023 0.000 2.141 54 G HA2 -0.207 3.753 3.960 0.000 0.000 0.231 54 G HA3 -0.207 3.753 3.960 0.000 0.000 0.231 54 G C -0.027 174.890 174.900 0.028 0.000 0.984 54 G CA 0.112 45.226 45.100 0.023 0.000 0.660 54 G HN 0.581 nan 8.290 nan 0.000 0.525 55 V N 1.766 121.700 119.914 0.033 0.000 2.465 55 V HA 0.550 4.670 4.120 0.000 0.000 0.279 55 V C 1.123 177.242 176.094 0.042 0.000 1.045 55 V CA -0.022 62.302 62.300 0.039 0.000 0.938 55 V CB 1.525 33.374 31.823 0.044 0.000 0.986 55 V HN 0.400 nan 8.190 nan 0.000 0.467 56 S N 2.904 118.632 115.700 0.046 0.000 2.573 56 S HA 0.035 4.505 4.470 0.000 0.000 0.277 56 S C 1.140 175.775 174.600 0.060 0.000 1.346 56 S CA -0.226 58.003 58.200 0.048 0.000 1.034 56 S CB 0.789 64.020 63.200 0.051 0.000 0.879 56 S HN 0.910 nan 8.310 nan 0.000 0.528 57 E N 1.034 121.266 120.200 0.053 0.000 2.482 57 E HA 0.003 4.353 4.350 0.000 0.000 0.196 57 E C 1.426 178.070 176.600 0.074 0.000 1.047 57 E CA 0.786 57.220 56.400 0.057 0.000 0.869 57 E CB -0.002 29.720 29.700 0.037 0.000 0.836 57 E HN 0.439 nan 8.360 nan 0.000 0.520 58 K N -0.207 120.241 120.400 0.080 0.000 2.366 58 K HA 0.015 4.335 4.320 0.000 0.000 0.198 58 K C 1.182 177.913 176.600 0.219 0.000 1.044 58 K CA 0.699 57.044 56.287 0.097 0.000 0.973 58 K CB 0.189 32.734 32.500 0.075 0.000 0.767 58 K HN -0.024 nan 8.250 nan 0.000 0.475 59 Q N -0.661 119.261 119.800 0.205 0.000 2.319 59 Q HA 0.230 4.570 4.340 0.000 0.000 0.202 59 Q C -1.046 175.109 176.000 0.257 0.000 0.896 59 Q CA 0.029 55.971 55.803 0.232 0.000 0.942 59 Q CB 1.060 29.852 28.738 0.090 0.000 1.083 59 Q HN -0.040 nan 8.270 nan 0.000 0.510 60 V N 1.267 121.343 119.914 0.269 0.000 2.588 60 V HA 0.452 4.572 4.120 0.000 0.000 0.304 60 V C -0.863 175.358 176.094 0.211 0.000 1.042 60 V CA -1.153 61.283 62.300 0.227 0.000 0.877 60 V CB 1.943 33.834 31.823 0.115 0.000 0.996 60 V HN 0.068 nan 8.190 nan 0.000 0.425 61 N N 2.664 121.501 118.700 0.228 0.000 2.573 61 N HA 0.384 5.124 4.740 0.000 0.000 0.262 61 N C -0.456 175.099 175.510 0.075 0.000 1.029 61 N CA -0.272 52.840 53.050 0.103 0.000 0.882 61 N CB 1.582 40.115 38.487 0.078 0.000 1.204 61 N HN 0.769 nan 8.380 nan 0.000 0.519 62 S N 1.683 117.408 115.700 0.040 0.000 2.475 62 S HA 0.640 5.110 4.470 0.000 0.000 0.281 62 S C -0.364 174.245 174.600 0.016 0.000 1.198 62 S CA -0.608 57.611 58.200 0.031 0.000 1.063 62 S CB 1.159 64.375 63.200 0.027 0.000 0.972 62 S HN 0.211 nan 8.310 nan 0.000 0.486 63 V N 3.873 123.797 119.914 0.017 0.000 2.443 63 V HA 0.312 4.432 4.120 0.000 0.000 0.293 63 V C -0.349 175.751 176.094 0.010 0.000 1.021 63 V CA -0.851 61.454 62.300 0.009 0.000 0.848 63 V CB 1.760 33.587 31.823 0.007 0.000 0.998 63 V HN 0.853 nan 8.190 nan 0.000 0.424 64 V N 4.800 124.717 119.914 0.006 0.000 2.405 64 V HA 0.786 4.906 4.120 0.000 0.000 0.264 64 V C 0.526 176.623 176.094 0.005 0.000 1.048 64 V CA 0.463 62.767 62.300 0.007 0.000 0.966 64 V CB 0.645 32.470 31.823 0.004 0.000 1.015 64 V HN 1.090 nan 8.190 nan 0.000 0.477 65 A N 4.154 126.978 122.820 0.007 0.000 2.601 65 A HA 0.614 4.934 4.320 0.000 0.000 0.291 65 A C -1.406 176.183 177.584 0.008 0.000 1.075 65 A CA -0.652 51.388 52.037 0.006 0.000 0.671 65 A CB 1.620 20.623 19.000 0.006 0.000 1.277 65 A HN 0.578 nan 8.150 nan 0.000 0.417 66 D N 1.192 121.596 120.400 0.006 0.000 2.373 66 D HA 0.263 4.904 4.640 0.000 0.000 0.227 66 D C 0.688 176.992 176.300 0.007 0.000 1.091 66 D CA 0.015 54.018 54.000 0.006 0.000 0.840 66 D CB 1.776 42.578 40.800 0.003 0.000 1.060 66 D HN 0.264 nan 8.370 nan 0.000 0.502 67 V N 3.932 123.853 119.914 0.011 0.000 3.241 67 V HA -0.143 3.977 4.120 0.000 0.000 0.269 67 V C 1.934 178.031 176.094 0.006 0.000 1.151 67 V CA 2.389 64.697 62.300 0.012 0.000 1.158 67 V CB -0.454 31.381 31.823 0.019 0.000 0.764 67 V HN 0.769 nan 8.190 nan 0.000 0.508 68 T N -2.691 111.865 114.554 0.002 0.000 3.107 68 T HA 0.088 4.438 4.350 0.000 0.000 0.249 68 T C 0.761 175.454 174.700 -0.011 0.000 1.096 68 T CA 0.519 62.615 62.100 -0.006 0.000 1.012 68 T CB -0.363 68.501 68.868 -0.007 0.000 0.977 68 T HN 0.602 nan 8.240 nan 0.000 0.527 69 T N -0.863 113.687 114.554 -0.007 0.000 2.895 69 T HA 0.468 4.818 4.350 0.000 0.000 0.283 69 T C 0.839 175.535 174.700 -0.006 0.000 1.014 69 T CA -0.863 61.232 62.100 -0.008 0.000 1.037 69 T CB 1.995 70.859 68.868 -0.006 0.000 1.006 69 T HN -0.135 nan 8.240 nan 0.000 0.468 70 E N 1.431 121.626 120.200 -0.008 0.000 2.051 70 E HA -0.140 4.210 4.350 0.000 0.000 0.192 70 E C 1.476 178.076 176.600 -0.001 0.000 0.991 70 E CA 1.421 57.819 56.400 -0.004 0.000 0.799 70 E CB -0.207 29.490 29.700 -0.006 0.000 0.748 70 E HN 0.709 nan 8.360 nan 0.000 0.449 71 D N -0.049 120.350 120.400 -0.002 0.000 2.117 71 D HA -0.099 4.541 4.640 0.000 0.000 0.197 71 D C 1.966 178.266 176.300 -0.000 0.000 0.987 71 D CA 1.446 55.445 54.000 -0.001 0.000 0.829 71 D CB -0.671 40.127 40.800 -0.003 0.000 0.961 71 D HN 0.292 nan 8.370 nan 0.000 0.460 72 G N 0.526 109.326 108.800 0.000 0.000 2.446 72 G HA2 -0.312 3.648 3.960 0.000 0.000 0.217 72 G HA3 -0.312 3.648 3.960 0.000 0.000 0.217 72 G C 1.568 176.471 174.900 0.005 0.000 1.168 72 G CA 0.754 45.856 45.100 0.002 0.000 0.771 72 G HN 0.295 nan 8.290 nan 0.000 0.551 73 Q N 0.130 119.934 119.800 0.006 0.000 2.061 73 Q HA -0.109 4.231 4.340 0.000 0.000 0.204 73 Q C 2.323 178.331 176.000 0.013 0.000 0.984 73 Q CA 1.545 57.355 55.803 0.011 0.000 0.846 73 Q CB -0.125 28.620 28.738 0.011 0.000 0.902 73 Q HN 0.345 nan 8.270 nan 0.000 0.421 74 D N 0.186 120.593 120.400 0.011 0.000 2.149 74 D HA -0.168 4.472 4.640 0.000 0.000 0.198 74 D C 1.896 178.199 176.300 0.005 0.000 0.990 74 D CA 1.053 55.060 54.000 0.012 0.000 0.839 74 D CB -0.140 40.665 40.800 0.009 0.000 0.948 74 D HN 0.109 nan 8.370 nan 0.000 0.460 75 Q N 0.143 119.944 119.800 0.001 0.000 2.084 75 Q HA -0.006 4.334 4.340 0.000 0.000 0.202 75 Q C 2.312 178.309 176.000 -0.005 0.000 0.978 75 Q CA 0.655 56.455 55.803 -0.005 0.000 0.844 75 Q CB -0.253 28.482 28.738 -0.005 0.000 0.898 75 Q HN 0.377 nan 8.270 nan 0.000 0.426 76 I N -0.247 120.324 120.570 0.002 0.000 2.179 76 I HA -0.267 3.903 4.170 0.000 0.000 0.242 76 I C 1.649 177.768 176.117 0.003 0.000 1.088 76 I CA 0.785 62.089 61.300 0.006 0.000 1.357 76 I CB -0.333 37.674 38.000 0.012 0.000 1.051 76 I HN 0.216 nan 8.210 nan 0.000 0.409 77 I N 0.836 121.408 120.570 0.003 0.000 2.202 77 I HA -0.242 3.928 4.170 0.000 0.000 0.242 77 I C 2.091 178.185 176.117 -0.039 0.000 1.091 77 I CA 1.826 63.121 61.300 -0.008 0.000 1.368 77 I CB -1.625 36.388 38.000 0.022 0.000 1.058 77 I HN 0.349 nan 8.210 nan 0.000 0.410 78 N N 0.869 119.553 118.700 -0.026 0.000 2.142 78 N HA -0.163 4.578 4.740 0.000 0.000 0.186 78 N C 1.963 177.438 175.510 -0.058 0.000 1.023 78 N CA 1.659 54.685 53.050 -0.040 0.000 0.852 78 N CB -0.066 38.407 38.487 -0.023 0.000 0.998 78 N HN 0.367 nan 8.380 nan 0.000 0.424 79 S N -0.105 115.563 115.700 -0.052 0.000 2.419 79 S HA -0.083 4.388 4.470 0.000 0.000 0.233 79 S C 1.891 176.423 174.600 -0.113 0.000 1.016 79 S CA 1.209 59.362 58.200 -0.079 0.000 0.974 79 S CB -0.537 62.629 63.200 -0.058 0.000 0.786 79 S HN 0.187 nan 8.310 nan 0.000 0.492 80 T N 2.943 117.469 114.554 -0.046 0.000 2.770 80 T HA 0.192 4.542 4.350 0.000 0.000 0.263 80 T C 1.745 176.447 174.700 0.003 0.000 1.039 80 T CA 1.225 63.353 62.100 0.046 0.000 1.142 80 T CB -0.471 68.463 68.868 0.111 0.000 0.868 80 T HN 0.288 nan 8.240 nan 0.000 0.435 81 L N 0.833 122.018 121.223 -0.063 0.000 2.083 81 L HA -0.059 4.281 4.340 0.000 0.000 0.209 81 L C 2.708 179.525 176.870 -0.090 0.000 1.083 81 L CA 1.283 56.070 54.840 -0.088 0.000 0.752 81 L CB -0.459 41.502 42.059 -0.164 0.000 0.899 81 L HN 0.209 nan 8.230 nan 0.000 0.433 82 K N 0.107 120.438 120.400 -0.115 0.000 2.097 82 K HA -0.257 4.063 4.320 0.000 0.000 0.206 82 K C 2.166 178.653 176.600 -0.188 0.000 1.049 82 K CA 1.655 57.869 56.287 -0.123 0.000 0.933 82 K CB 0.036 32.469 32.500 -0.111 0.000 0.717 82 K HN 0.280 nan 8.250 nan 0.000 0.442 83 Q N -1.394 118.200 119.800 -0.344 0.000 2.376 83 Q HA -0.013 4.327 4.340 0.000 0.000 0.206 83 Q C 0.696 176.307 176.000 -0.649 0.000 0.921 83 Q CA 0.679 56.128 55.803 -0.589 0.000 0.911 83 Q CB 0.366 28.537 28.738 -0.945 0.000 1.032 83 Q HN 0.262 nan 8.270 nan 0.000 0.510 84 F N -2.091 117.837 119.950 -0.037 0.000 2.778 84 F HA 0.407 4.934 4.527 0.000 0.000 0.314 84 F C 1.402 177.181 175.800 -0.035 0.000 1.073 84 F CA 0.400 58.380 58.000 -0.033 0.000 1.218 84 F CB 0.722 39.698 39.000 -0.040 0.000 1.037 84 F HN 0.098 nan 8.300 nan 0.000 0.594 85 G N 1.357 110.208 108.800 0.084 0.000 2.162 85 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 85 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 85 G C 0.204 175.122 174.900 0.029 0.000 0.976 85 G CA 0.658 45.780 45.100 0.038 0.000 0.655 85 G HN 0.599 nan 8.290 nan 0.000 0.533 86 K N -1.704 118.717 120.400 0.035 0.000 2.809 86 K HA 0.701 5.021 4.320 0.000 0.000 0.293 86 K C -1.558 175.037 176.600 -0.010 0.000 1.061 86 K CA -1.322 54.965 56.287 0.001 0.000 0.837 86 K CB 0.701 33.222 32.500 0.035 0.000 1.524 86 K HN 0.241 nan 8.250 nan 0.000 0.370 87 I N 1.616 122.180 120.570 -0.011 0.000 2.478 87 I HA 0.220 4.390 4.170 0.000 0.000 0.287 87 I C -0.482 175.636 176.117 0.002 0.000 1.042 87 I CA -0.448 60.842 61.300 -0.016 0.000 1.067 87 I CB 1.562 39.560 38.000 -0.004 0.000 1.233 87 I HN 0.788 nan 8.210 nan 0.000 0.431 88 D N 3.249 123.627 120.400 -0.036 0.000 2.379 88 D HA 0.103 4.743 4.640 0.000 0.000 0.218 88 D C 0.419 176.699 176.300 -0.033 0.000 1.006 88 D CA 1.057 55.047 54.000 -0.016 0.000 0.893 88 D CB 2.084 42.875 40.800 -0.014 0.000 1.019 88 D HN 0.309 nan 8.370 nan 0.000 0.503 89 V N 1.017 120.870 119.914 -0.102 0.000 2.932 89 V HA 0.508 4.628 4.120 0.000 0.000 0.307 89 V C -2.182 173.825 176.094 -0.145 0.000 1.147 89 V CA -0.915 61.312 62.300 -0.123 0.000 0.951 89 V CB 2.587 34.289 31.823 -0.201 0.000 1.031 89 V HN -0.077 nan 8.190 nan 0.000 0.426 90 L N 6.417 127.592 121.223 -0.080 0.000 2.356 90 L HA 0.833 5.173 4.340 0.000 0.000 0.277 90 L C -1.124 175.722 176.870 -0.040 0.000 0.996 90 L CA -0.260 54.546 54.840 -0.057 0.000 0.822 90 L CB 1.831 43.888 42.059 -0.003 0.000 1.256 90 L HN 0.732 nan 8.230 nan 0.000 0.413 91 V N 6.274 126.162 119.914 -0.044 0.000 2.304 91 V HA 0.490 4.610 4.120 0.000 0.000 0.278 91 V C -0.534 175.577 176.094 0.028 0.000 1.018 91 V CA -0.531 61.773 62.300 0.006 0.000 0.814 91 V CB 0.993 32.830 31.823 0.024 0.000 1.021 91 V HN 0.853 nan 8.190 nan 0.000 0.440 92 N N 5.291 124.018 118.700 0.045 0.000 2.549 92 N HA 0.063 4.803 4.740 0.000 0.000 0.267 92 N C 0.634 176.181 175.510 0.063 0.000 1.182 92 N CA 0.296 53.379 53.050 0.055 0.000 1.019 92 N CB 0.650 39.177 38.487 0.068 0.000 1.380 92 N HN 0.871 nan 8.380 nan 0.000 0.505 93 N N 1.286 120.024 118.700 0.063 0.000 2.454 93 N HA 0.029 4.769 4.740 0.000 0.000 0.177 93 N C 0.247 175.811 175.510 0.090 0.000 1.049 93 N CA -0.154 52.941 53.050 0.075 0.000 0.887 93 N CB 0.274 38.805 38.487 0.073 0.000 1.095 93 N HN 0.363 nan 8.380 nan 0.000 0.446 94 A N -0.203 122.666 122.820 0.082 0.000 2.546 94 A HA 0.519 4.839 4.320 0.000 0.000 0.243 94 A C 0.597 178.255 177.584 0.122 0.000 1.063 94 A CA 0.711 52.805 52.037 0.094 0.000 0.757 94 A CB -0.540 18.501 19.000 0.068 0.000 0.991 94 A HN 0.490 nan 8.150 nan 0.000 0.503 95 G N -0.550 108.350 108.800 0.166 0.000 2.466 95 G HA2 0.797 4.757 3.960 0.000 0.000 0.291 95 G HA3 0.797 4.757 3.960 0.000 0.000 0.291 95 G C -0.962 174.112 174.900 0.290 0.000 1.460 95 G CA 0.249 45.490 45.100 0.235 0.000 0.791 95 G HN 2.242 nan 8.290 nan 0.000 0.505 96 A N -1.192 121.811 122.820 0.304 0.000 2.590 96 A HA 0.906 5.226 4.320 0.000 0.000 0.294 96 A C -0.513 177.001 177.584 -0.116 0.000 1.046 96 A CA 0.222 52.274 52.037 0.025 0.000 0.684 96 A CB 0.944 19.870 19.000 -0.124 0.000 1.279 96 A HN 2.500 nan 8.150 nan 0.000 0.415 97 A N 1.839 124.256 122.820 -0.672 0.000 2.506 97 A HA 0.598 4.918 4.320 0.000 0.000 0.320 97 A C -0.095 177.346 177.584 -0.238 0.000 1.424 97 A CA -0.190 51.482 52.037 -0.608 0.000 1.044 97 A CB -0.834 17.551 19.000 -1.025 0.000 1.140 97 A HN 0.701 nan 8.150 nan 0.000 0.538 98 I N 5.462 126.049 120.570 0.028 0.000 2.505 98 I HA 0.152 4.322 4.170 0.000 0.000 0.287 98 I C -1.556 174.683 176.117 0.203 0.000 1.104 98 I CA -1.165 60.180 61.300 0.075 0.000 1.387 98 I CB 0.883 38.937 38.000 0.091 0.000 1.404 98 I HN 0.506 nan 8.210 nan 0.000 0.528 99 P HA 0.213 nan 4.420 nan 0.000 0.278 99 P C -1.026 176.328 177.300 0.090 0.000 1.266 99 P CA -0.440 62.786 63.100 0.209 0.000 0.807 99 P CB 1.238 33.044 31.700 0.176 0.000 1.094 100 D N -0.868 119.562 120.400 0.049 0.000 2.340 100 D HA 0.382 5.022 4.640 0.000 0.000 0.251 100 D C 1.241 177.587 176.300 0.078 0.000 1.080 100 D CA -0.561 53.482 54.000 0.071 0.000 0.971 100 D CB 0.900 41.738 40.800 0.065 0.000 1.137 100 D HN 0.273 nan 8.370 nan 0.000 0.475 101 A N 1.191 124.082 122.820 0.118 0.000 2.121 101 A HA -0.025 4.296 4.320 0.000 0.000 0.218 101 A C 1.130 178.599 177.584 -0.192 0.000 1.154 101 A CA 0.914 52.942 52.037 -0.015 0.000 0.679 101 A CB -0.539 18.463 19.000 0.004 0.000 0.795 101 A HN 0.528 nan 8.150 nan 0.000 0.458 102 F N -1.166 118.771 119.950 -0.021 0.000 2.683 102 F HA 0.395 4.922 4.527 0.000 0.000 0.306 102 F C 1.596 177.376 175.800 -0.034 0.000 1.102 102 F CA -0.055 57.929 58.000 -0.025 0.000 1.244 102 F CB 0.132 39.117 39.000 -0.026 0.000 1.029 102 F HN 0.254 nan 8.300 nan 0.000 0.545 103 G N 1.169 110.022 108.800 0.089 0.000 2.225 103 G HA2 -0.299 3.662 3.960 0.000 0.000 0.267 103 G HA3 -0.299 3.662 3.960 0.000 0.000 0.267 103 G C 0.315 175.213 174.900 -0.004 0.000 1.024 103 G CA 0.453 45.576 45.100 0.039 0.000 0.784 103 G HN 0.256 nan 8.290 nan 0.000 0.507 104 T N 1.304 115.855 114.554 -0.005 0.000 2.888 104 T HA 0.502 4.852 4.350 0.000 0.000 0.301 104 T C 0.864 175.432 174.700 -0.220 0.000 1.001 104 T CA 0.919 62.976 62.100 -0.072 0.000 1.147 104 T CB 1.181 70.021 68.868 -0.046 0.000 0.931 104 T HN 1.041 nan 8.240 nan 0.000 0.541 105 T N -0.207 114.217 114.554 -0.217 0.000 2.887 105 T HA 0.825 5.175 4.350 0.000 0.000 0.292 105 T C 0.315 174.883 174.700 -0.219 0.000 1.087 105 T CA -0.148 61.759 62.100 -0.323 0.000 1.009 105 T CB 1.820 70.543 68.868 -0.242 0.000 1.203 105 T HN 1.184 nan 8.240 nan 0.000 0.518 106 G N 0.587 109.247 108.800 -0.232 0.000 2.660 106 G HA2 -0.194 3.766 3.960 0.000 0.000 0.215 106 G HA3 -0.194 3.766 3.960 0.000 0.000 0.215 106 G C 0.668 175.451 174.900 -0.195 0.000 1.345 106 G CA 0.128 45.128 45.100 -0.167 0.000 0.877 106 G HN 1.217 nan 8.290 nan 0.000 0.549 107 T N 0.483 114.958 114.554 -0.132 0.000 2.897 107 T HA -0.058 4.292 4.350 0.000 0.000 0.271 107 T C 1.693 176.346 174.700 -0.079 0.000 1.084 107 T CA 2.097 64.132 62.100 -0.108 0.000 1.123 107 T CB -0.296 68.534 68.868 -0.062 0.000 0.865 107 T HN 0.528 nan 8.240 nan 0.000 0.496 108 D N 1.247 121.597 120.400 -0.083 0.000 2.347 108 D HA 0.012 4.652 4.640 0.000 0.000 0.215 108 D C 0.936 177.213 176.300 -0.039 0.000 0.976 108 D CA 0.300 54.265 54.000 -0.059 0.000 0.884 108 D CB -0.202 40.557 40.800 -0.068 0.000 0.915 108 D HN 0.509 nan 8.370 nan 0.000 0.526 109 Q N 0.833 120.595 119.800 -0.063 0.000 2.283 109 Q HA 0.209 4.550 4.340 0.000 0.000 0.301 109 Q C 0.848 176.963 176.000 0.192 0.000 1.063 109 Q CA 0.139 55.954 55.803 0.020 0.000 0.952 109 Q CB 0.590 29.283 28.738 -0.075 0.000 1.166 109 Q HN 0.111 nan 8.270 nan 0.000 0.381 110 G N 1.687 110.562 108.800 0.124 0.000 2.554 110 G HA2 0.019 3.979 3.960 0.000 0.000 0.238 110 G HA3 0.019 3.979 3.960 0.000 0.000 0.238 110 G C 0.643 175.573 174.900 0.050 0.000 1.259 110 G CA -0.515 44.630 45.100 0.076 0.000 0.843 110 G HN 0.731 nan 8.290 nan 0.000 0.582 111 I N 0.303 120.828 120.570 -0.075 0.000 2.700 111 I HA -0.118 4.052 4.170 0.000 0.000 0.261 111 I C 2.026 177.998 176.117 -0.241 0.000 1.219 111 I CA 1.183 62.326 61.300 -0.263 0.000 1.463 111 I CB -0.140 37.694 38.000 -0.277 0.000 1.092 111 I HN 0.672 nan 8.210 nan 0.000 0.452 112 D N -0.149 120.219 120.400 -0.053 0.000 2.149 112 D HA -0.155 4.485 4.640 0.000 0.000 0.201 112 D C 2.108 178.436 176.300 0.046 0.000 0.972 112 D CA 1.151 55.178 54.000 0.045 0.000 0.835 112 D CB 0.102 40.946 40.800 0.072 0.000 0.966 112 D HN 0.247 nan 8.370 nan 0.000 0.476 113 I N 0.406 121.011 120.570 0.058 0.000 2.252 113 I HA -0.210 3.960 4.170 0.000 0.000 0.245 113 I C 2.149 178.304 176.117 0.064 0.000 1.102 113 I CA 0.925 62.303 61.300 0.131 0.000 1.385 113 I CB -1.491 36.670 38.000 0.268 0.000 1.064 113 I HN 0.188 nan 8.210 nan 0.000 0.414 114 Y N 2.107 122.153 120.300 -0.423 0.000 2.053 114 Y HA -0.321 4.229 4.550 0.000 0.000 0.277 114 Y C 2.827 178.572 175.900 -0.259 0.000 1.159 114 Y CA 2.185 59.823 58.100 -0.771 0.000 1.125 114 Y CB -0.952 36.727 38.460 -1.302 0.000 0.969 114 Y HN 0.266 nan 8.280 nan 0.000 0.492 115 H N -0.243 118.666 119.070 -0.269 0.000 2.290 115 H HA -0.162 4.395 4.556 0.000 0.000 0.298 115 H C 2.239 177.445 175.328 -0.205 0.000 1.087 115 H CA 1.700 57.578 56.048 -0.283 0.000 1.291 115 H CB -0.065 29.657 29.762 -0.068 0.000 1.369 115 H HN 0.307 nan 8.280 nan 0.000 0.492 116 K N -0.151 120.272 120.400 0.038 0.000 2.057 116 K HA -0.145 4.175 4.320 0.000 0.000 0.207 116 K C 2.553 179.162 176.600 0.016 0.000 1.049 116 K CA 1.820 58.123 56.287 0.027 0.000 0.931 116 K CB -0.160 32.371 32.500 0.052 0.000 0.714 116 K HN 0.441 nan 8.250 nan 0.000 0.440 117 T N -0.038 114.535 114.554 0.031 0.000 2.737 117 T HA -0.111 4.239 4.350 0.000 0.000 0.265 117 T C 1.923 176.637 174.700 0.024 0.000 1.038 117 T CA 0.878 63.033 62.100 0.092 0.000 1.144 117 T CB -0.294 68.704 68.868 0.218 0.000 0.866 117 T HN -0.041 nan 8.240 nan 0.000 0.434 118 L N 1.145 122.299 121.223 -0.116 0.000 2.093 118 L HA 0.179 4.519 4.340 0.000 0.000 0.208 118 L C 2.861 179.667 176.870 -0.107 0.000 1.085 118 L CA 1.530 56.279 54.840 -0.152 0.000 0.755 118 L CB -0.634 41.215 42.059 -0.350 0.000 0.904 118 L HN 0.279 nan 8.230 nan 0.000 0.435 119 K N -0.502 119.839 120.400 -0.098 0.000 2.063 119 K HA -0.228 4.093 4.320 0.000 0.000 0.208 119 K C 2.059 178.638 176.600 -0.035 0.000 1.048 119 K CA 1.633 57.880 56.287 -0.068 0.000 0.928 119 K CB -0.102 32.366 32.500 -0.054 0.000 0.713 119 K HN 0.160 nan 8.250 nan 0.000 0.442 120 L N 1.025 122.244 121.223 -0.005 0.000 2.084 120 L HA -0.011 4.329 4.340 0.000 0.000 0.202 120 L C 1.368 178.260 176.870 0.038 0.000 1.074 120 L CA 1.612 56.466 54.840 0.024 0.000 0.757 120 L CB -0.464 41.627 42.059 0.052 0.000 0.918 120 L HN 0.126 nan 8.230 nan 0.000 0.444 121 N N -0.623 118.112 118.700 0.059 0.000 2.494 121 N HA -0.055 4.686 4.740 0.000 0.000 0.182 121 N C 1.371 176.883 175.510 0.003 0.000 1.076 121 N CA 1.331 54.420 53.050 0.066 0.000 0.908 121 N CB 0.689 39.246 38.487 0.116 0.000 0.967 121 N HN 0.356 nan 8.380 nan 0.000 0.449 122 L N -0.087 121.113 121.223 -0.038 0.000 2.775 122 L HA 0.152 4.493 4.340 0.000 0.000 0.175 122 L C 2.136 178.919 176.870 -0.145 0.000 1.110 122 L CA 0.557 55.340 54.840 -0.096 0.000 0.862 122 L CB -0.614 41.385 42.059 -0.099 0.000 1.381 122 L HN -0.195 nan 8.230 nan 0.000 0.499 123 Q N 0.173 119.899 119.800 -0.123 0.000 2.077 123 Q HA -0.243 4.097 4.340 0.000 0.000 0.206 123 Q C 1.943 177.884 176.000 -0.098 0.000 0.989 123 Q CA 2.472 58.201 55.803 -0.123 0.000 0.853 123 Q CB -0.182 28.500 28.738 -0.094 0.000 0.907 123 Q HN 0.652 nan 8.270 nan 0.000 0.418 124 A N -0.260 122.523 122.820 -0.060 0.000 1.933 124 A HA -0.145 4.175 4.320 0.000 0.000 0.218 124 A C 2.198 179.765 177.584 -0.027 0.000 1.175 124 A CA 1.557 53.576 52.037 -0.031 0.000 0.628 124 A CB -0.696 18.300 19.000 -0.006 0.000 0.814 124 A HN 0.319 nan 8.150 nan 0.000 0.444 125 V N 0.245 120.135 119.914 -0.041 0.000 2.343 125 V HA -0.280 3.840 4.120 0.000 0.000 0.247 125 V C 2.416 178.495 176.094 -0.026 0.000 1.051 125 V CA 2.054 64.347 62.300 -0.012 0.000 1.036 125 V CB -0.695 31.125 31.823 -0.006 0.000 0.654 125 V HN 0.580 nan 8.190 nan 0.000 0.451 126 I N -0.182 120.268 120.570 -0.201 0.000 2.179 126 I HA -0.255 3.915 4.170 0.000 0.000 0.242 126 I C 2.557 178.661 176.117 -0.023 0.000 1.088 126 I CA 1.772 62.919 61.300 -0.254 0.000 1.357 126 I CB -0.408 37.342 38.000 -0.417 0.000 1.051 126 I HN 0.362 nan 8.210 nan 0.000 0.409 127 E N 0.168 120.348 120.200 -0.033 0.000 2.072 127 E HA -0.200 4.150 4.350 0.000 0.000 0.191 127 E C 2.286 178.904 176.600 0.030 0.000 0.985 127 E CA 1.137 57.538 56.400 0.002 0.000 0.801 127 E CB -0.026 29.667 29.700 -0.012 0.000 0.750 127 E HN 0.325 nan 8.360 nan 0.000 0.452 128 M N 0.285 119.905 119.600 0.034 0.000 2.159 128 M HA -0.109 4.372 4.480 0.000 0.000 0.263 128 M C 2.267 178.610 176.300 0.072 0.000 1.063 128 M CA 1.448 56.777 55.300 0.048 0.000 1.110 128 M CB -1.008 31.617 32.600 0.043 0.000 1.374 128 M HN 0.085 nan 8.290 nan 0.000 0.411 129 T N 0.639 115.255 114.554 0.104 0.000 2.708 129 T HA -0.144 4.206 4.350 0.000 0.000 0.266 129 T C 1.921 176.684 174.700 0.105 0.000 1.037 129 T CA 1.335 63.515 62.100 0.134 0.000 1.146 129 T CB -0.075 68.948 68.868 0.259 0.000 0.865 129 T HN 0.381 nan 8.240 nan 0.000 0.435 130 K N 0.878 121.340 120.400 0.103 0.000 2.097 130 K HA -0.022 4.298 4.320 0.000 0.000 0.205 130 K C 2.378 179.001 176.600 0.037 0.000 1.050 130 K CA 1.057 57.384 56.287 0.067 0.000 0.938 130 K CB -0.049 32.488 32.500 0.062 0.000 0.718 130 K HN 0.271 nan 8.250 nan 0.000 0.442 131 K N 0.629 121.058 120.400 0.048 0.000 2.217 131 K HA -0.072 4.248 4.320 0.000 0.000 0.202 131 K C 2.050 178.710 176.600 0.100 0.000 1.051 131 K CA 1.282 57.603 56.287 0.056 0.000 0.952 131 K CB 0.102 32.638 32.500 0.060 0.000 0.736 131 K HN 0.119 nan 8.250 nan 0.000 0.453 132 V N -1.207 118.768 119.914 0.102 0.000 3.052 132 V HA -0.008 4.112 4.120 0.000 0.000 0.254 132 V C 2.107 178.253 176.094 0.087 0.000 1.100 132 V CA 0.743 63.133 62.300 0.149 0.000 1.112 132 V CB -0.301 31.582 31.823 0.100 0.000 0.738 132 V HN 0.116 nan 8.190 nan 0.000 0.469 133 K N 2.099 122.516 120.400 0.027 0.000 2.032 133 K HA -0.177 4.143 4.320 0.000 0.000 0.218 133 K C 0.145 176.691 176.600 -0.089 0.000 1.054 133 K CA 2.764 59.043 56.287 -0.015 0.000 0.941 133 K CB -1.390 31.099 32.500 -0.018 0.000 0.720 133 K HN 0.533 nan 8.250 nan 0.000 0.449 134 P HA -0.186 nan 4.420 nan 0.000 0.218 134 P C 0.718 177.869 177.300 -0.248 0.000 1.148 134 P CA 1.547 64.481 63.100 -0.276 0.000 0.822 134 P CB -0.171 31.308 31.700 -0.367 0.000 0.784 135 H N -0.452 118.605 119.070 -0.022 0.000 2.462 135 H HA 0.098 4.655 4.556 0.000 0.000 0.292 135 H C 2.194 177.520 175.328 -0.002 0.000 1.049 135 H CA 0.798 56.842 56.048 -0.008 0.000 1.334 135 H CB -0.520 29.242 29.762 0.001 0.000 1.404 135 H HN 0.199 nan 8.280 nan 0.000 0.544 136 L N -0.152 121.125 121.223 0.090 0.000 2.179 136 L HA -0.062 4.279 4.340 0.000 0.000 0.208 136 L C 2.520 179.419 176.870 0.049 0.000 1.096 136 L CA 0.247 55.127 54.840 0.067 0.000 0.779 136 L CB -0.161 41.934 42.059 0.061 0.000 0.922 136 L HN 0.030 nan 8.230 nan 0.000 0.443 137 V N 0.474 120.389 119.914 0.001 0.000 2.343 137 V HA -0.292 3.828 4.120 0.000 0.000 0.247 137 V C 2.780 178.878 176.094 0.007 0.000 1.051 137 V CA 1.935 64.221 62.300 -0.022 0.000 1.036 137 V CB -0.732 30.985 31.823 -0.177 0.000 0.654 137 V HN 0.475 nan 8.190 nan 0.000 0.451 138 A N 0.429 123.251 122.820 0.004 0.000 1.898 138 A HA -0.164 4.156 4.320 0.000 0.000 0.216 138 A C 2.378 179.990 177.584 0.046 0.000 1.181 138 A CA 2.096 54.148 52.037 0.025 0.000 0.620 138 A CB -0.572 18.452 19.000 0.039 0.000 0.819 138 A HN 0.685 nan 8.150 nan 0.000 0.442 139 S N -1.439 114.295 115.700 0.057 0.000 2.575 139 S HA 0.159 4.629 4.470 0.000 0.000 0.215 139 S C 0.530 175.167 174.600 0.063 0.000 0.966 139 S CA 0.438 58.672 58.200 0.057 0.000 0.911 139 S CB -0.394 62.840 63.200 0.057 0.000 0.780 139 S HN 0.458 nan 8.310 nan 0.000 0.514 140 K N 1.272 121.714 120.400 0.070 0.000 3.156 140 K HA -0.135 4.185 4.320 0.000 0.000 0.266 140 K C 0.740 177.389 176.600 0.081 0.000 0.966 140 K CA 0.213 56.550 56.287 0.085 0.000 0.719 140 K CB -2.150 30.401 32.500 0.085 0.000 1.333 140 K HN 0.643 nan 8.250 nan 0.000 0.468 141 G N 0.650 109.493 108.800 0.072 0.000 2.485 141 G HA2 0.369 4.329 3.960 0.000 0.000 0.260 141 G HA3 0.369 4.329 3.960 0.000 0.000 0.260 141 G C -0.257 174.678 174.900 0.059 0.000 1.459 141 G CA -0.327 44.810 45.100 0.062 0.000 1.060 141 G HN 0.327 nan 8.290 nan 0.000 0.546 142 E N -1.858 118.368 120.200 0.043 0.000 2.429 142 E HA 0.561 4.911 4.350 0.000 0.000 0.276 142 E C -1.232 175.380 176.600 0.020 0.000 0.953 142 E CA -0.620 55.801 56.400 0.036 0.000 0.787 142 E CB 2.699 32.430 29.700 0.052 0.000 1.307 142 E HN 0.275 nan 8.360 nan 0.000 0.458 143 I N 1.218 121.800 120.570 0.020 0.000 2.582 143 I HA 0.426 4.597 4.170 0.000 0.000 0.292 143 I C -1.171 174.964 176.117 0.028 0.000 1.066 143 I CA -1.086 60.227 61.300 0.021 0.000 1.053 143 I CB 2.148 40.163 38.000 0.026 0.000 1.241 143 I HN 0.168 nan 8.210 nan 0.000 0.421 144 V N 5.389 125.326 119.914 0.038 0.000 2.447 144 V HA 0.380 4.500 4.120 0.000 0.000 0.292 144 V C -0.451 175.679 176.094 0.060 0.000 1.021 144 V CA -0.788 61.545 62.300 0.055 0.000 0.850 144 V CB 1.608 33.481 31.823 0.083 0.000 1.005 144 V HN 0.646 nan 8.190 nan 0.000 0.426 145 N N 2.692 121.428 118.700 0.059 0.000 2.492 145 N HA 0.594 5.334 4.740 0.000 0.000 0.289 145 N C -0.664 174.883 175.510 0.061 0.000 1.133 145 N CA -0.394 52.696 53.050 0.066 0.000 0.961 145 N CB 2.495 41.030 38.487 0.079 0.000 1.186 145 N HN 0.365 nan 8.380 nan 0.000 0.493 146 V N 0.864 120.815 119.914 0.061 0.000 2.334 146 V HA 0.280 4.400 4.120 0.000 0.000 0.281 146 V C 0.719 176.838 176.094 0.043 0.000 1.016 146 V CA -0.311 62.021 62.300 0.053 0.000 0.832 146 V CB 1.003 32.862 31.823 0.060 0.000 0.999 146 V HN 0.696 nan 8.190 nan 0.000 0.439 147 S N 3.379 119.094 115.700 0.025 0.000 3.574 147 S HA 0.770 5.240 4.470 0.000 0.000 0.212 147 S C 0.129 174.718 174.600 -0.018 0.000 1.056 147 S CA 0.265 58.465 58.200 -0.001 0.000 1.501 147 S CB 1.429 64.628 63.200 -0.002 0.000 0.931 147 S HN 0.877 nan 8.310 nan 0.000 0.630 148 S N -0.671 115.008 115.700 -0.035 0.000 2.614 148 S HA 0.258 4.728 4.470 0.000 0.000 0.280 148 S C 0.128 174.715 174.600 -0.021 0.000 1.111 148 S CA -0.289 57.893 58.200 -0.030 0.000 0.847 148 S CB 0.543 63.719 63.200 -0.040 0.000 1.079 148 S HN 0.750 nan 8.310 nan 0.000 0.452 149 I N 2.406 122.976 120.570 0.000 0.000 3.176 149 I HA 0.150 4.320 4.170 0.000 0.000 0.275 149 I C 1.407 177.535 176.117 0.018 0.000 1.298 149 I CA 1.098 62.404 61.300 0.009 0.000 1.445 149 I CB -1.743 36.267 38.000 0.017 0.000 1.075 149 I HN 0.407 nan 8.210 nan 0.000 0.482 150 V N 2.140 122.067 119.914 0.022 0.000 3.141 150 V HA -0.041 4.079 4.120 0.000 0.000 0.265 150 V C 2.991 179.084 176.094 -0.002 0.000 1.126 150 V CA 1.262 63.587 62.300 0.041 0.000 1.141 150 V CB -0.977 30.911 31.823 0.108 0.000 0.743 150 V HN 0.594 nan 8.190 nan 0.000 0.492 151 A N -0.456 122.345 122.820 -0.032 0.000 2.067 151 A HA 0.387 4.707 4.320 0.000 0.000 0.219 151 A C 1.329 178.913 177.584 0.001 0.000 1.158 151 A CA 1.473 53.492 52.037 -0.030 0.000 0.661 151 A CB -0.315 18.666 19.000 -0.032 0.000 0.801 151 A HN 0.972 nan 8.150 nan 0.000 0.452 152 G N -2.086 106.720 108.800 0.010 0.000 2.359 152 G HA2 0.200 4.160 3.960 0.000 0.000 0.303 152 G HA3 0.200 4.160 3.960 0.000 0.000 0.303 152 G C -2.261 172.648 174.900 0.015 0.000 1.293 152 G CA -0.085 45.026 45.100 0.017 0.000 0.964 152 G HN 0.025 nan 8.290 nan 0.000 0.531 153 P HA 0.053 nan 4.420 nan 0.000 0.241 153 P C 0.520 177.833 177.300 0.021 0.000 1.191 153 P CA 0.656 63.766 63.100 0.017 0.000 0.771 153 P CB 0.275 31.984 31.700 0.014 0.000 0.929 154 Q N 0.132 119.947 119.800 0.025 0.000 2.312 154 Q HA 0.504 4.844 4.340 0.000 0.000 0.236 154 Q C 0.240 176.261 176.000 0.034 0.000 0.965 154 Q CA -0.641 55.180 55.803 0.030 0.000 0.894 154 Q CB 0.756 29.514 28.738 0.033 0.000 1.225 154 Q HN 0.061 nan 8.270 nan 0.000 0.478 155 A N 1.879 124.720 122.820 0.035 0.000 2.351 155 A HA 0.213 4.533 4.320 0.000 0.000 0.257 155 A C -0.562 177.052 177.584 0.050 0.000 1.087 155 A CA -0.342 51.717 52.037 0.037 0.000 0.798 155 A CB 0.453 19.471 19.000 0.030 0.000 1.033 155 A HN 0.609 nan 8.150 nan 0.000 0.488 156 Q N 1.688 121.523 119.800 0.057 0.000 3.244 156 Q HA 0.213 4.554 4.340 0.000 0.000 0.249 156 Q C -2.384 173.659 176.000 0.072 0.000 0.951 156 Q CA -1.365 54.488 55.803 0.084 0.000 0.740 156 Q CB 1.309 30.116 28.738 0.116 0.000 1.334 156 Q HN 0.673 nan 8.270 nan 0.000 0.448 157 P HA -0.059 nan 4.420 nan 0.000 0.244 157 P C -0.114 177.186 177.300 0.001 0.000 1.211 157 P CA 0.676 63.784 63.100 0.014 0.000 0.760 157 P CB 0.704 32.411 31.700 0.011 0.000 0.961 158 D N -0.734 119.703 120.400 0.061 0.000 2.725 158 D HA 0.082 4.722 4.640 0.000 0.000 0.269 158 D C 0.178 176.451 176.300 -0.044 0.000 1.018 158 D CA 0.654 54.685 54.000 0.053 0.000 0.956 158 D CB -0.134 40.792 40.800 0.209 0.000 1.141 158 D HN 0.146 nan 8.370 nan 0.000 0.478 159 F N 1.622 121.566 119.950 -0.009 0.000 2.366 159 F HA 0.227 4.754 4.527 0.000 0.000 0.328 159 F C 1.031 176.844 175.800 0.023 0.000 1.180 159 F CA -0.415 57.591 58.000 0.011 0.000 1.232 159 F CB 0.544 39.594 39.000 0.083 0.000 1.513 159 F HN -0.230 nan 8.300 nan 0.000 0.540 160 L N 0.439 121.614 121.223 -0.080 0.000 2.042 160 L HA -0.242 4.098 4.340 0.000 0.000 0.210 160 L C 1.992 178.865 176.870 0.006 0.000 1.076 160 L CA 1.881 56.654 54.840 -0.113 0.000 0.749 160 L CB -1.001 40.877 42.059 -0.303 0.000 0.893 160 L HN 0.381 nan 8.230 nan 0.000 0.432 161 Y N -2.311 118.105 120.300 0.193 0.000 2.242 161 Y HA -0.245 4.305 4.550 0.000 0.000 0.291 161 Y C 2.529 178.565 175.900 0.226 0.000 1.137 161 Y CA 0.642 58.872 58.100 0.217 0.000 1.181 161 Y CB -1.252 37.344 38.460 0.226 0.000 0.989 161 Y HN 0.156 nan 8.280 nan 0.000 0.527 162 Y N 0.605 121.078 120.300 0.289 0.000 2.181 162 Y HA -0.150 4.400 4.550 0.000 0.000 0.288 162 Y C 2.408 178.418 175.900 0.184 0.000 1.146 162 Y CA 1.050 59.294 58.100 0.240 0.000 1.164 162 Y CB -0.675 37.952 38.460 0.278 0.000 0.982 162 Y HN 0.031 nan 8.280 nan 0.000 0.515 163 A N 1.131 124.028 122.820 0.128 0.000 1.877 163 A HA -0.162 4.158 4.320 0.000 0.000 0.216 163 A C 2.301 179.883 177.584 -0.003 0.000 1.186 163 A CA 2.053 54.095 52.037 0.008 0.000 0.620 163 A CB -1.444 17.613 19.000 0.096 0.000 0.822 163 A HN 0.698 nan 8.150 nan 0.000 0.443 164 I N -2.871 117.748 120.570 0.082 0.000 2.493 164 I HA -0.019 4.151 4.170 0.000 0.000 0.254 164 I C 2.322 178.475 176.117 0.060 0.000 1.160 164 I CA 1.360 62.715 61.300 0.091 0.000 1.445 164 I CB -0.512 37.587 38.000 0.166 0.000 1.086 164 I HN 0.189 nan 8.210 nan 0.000 0.433 165 A N 1.935 124.783 122.820 0.047 0.000 1.933 165 A HA -0.121 4.199 4.320 0.000 0.000 0.218 165 A C 2.315 179.870 177.584 -0.049 0.000 1.175 165 A CA 1.358 53.397 52.037 0.003 0.000 0.628 165 A CB -0.396 18.610 19.000 0.010 0.000 0.814 165 A HN 0.330 nan 8.150 nan 0.000 0.444 166 K N -0.091 120.232 120.400 -0.127 0.000 2.103 166 K HA 0.065 4.385 4.320 0.000 0.000 0.204 166 K C 2.225 178.795 176.600 -0.050 0.000 1.052 166 K CA 1.173 57.382 56.287 -0.129 0.000 0.945 166 K CB -0.745 31.608 32.500 -0.245 0.000 0.722 166 K HN 0.437 nan 8.250 nan 0.000 0.443 167 A N 1.559 124.362 122.820 -0.029 0.000 1.902 167 A HA -0.091 4.229 4.320 0.000 0.000 0.217 167 A C 2.400 180.000 177.584 0.025 0.000 1.181 167 A CA 2.044 54.084 52.037 0.005 0.000 0.623 167 A CB -0.546 18.466 19.000 0.019 0.000 0.818 167 A HN 0.285 nan 8.150 nan 0.000 0.443 168 A N -0.538 122.300 122.820 0.030 0.000 1.930 168 A HA 0.011 4.331 4.320 0.000 0.000 0.217 168 A C 2.166 179.791 177.584 0.069 0.000 1.175 168 A CA 1.299 53.364 52.037 0.047 0.000 0.627 168 A CB -0.529 18.491 19.000 0.033 0.000 0.815 168 A HN 0.507 nan 8.150 nan 0.000 0.443 169 L N -0.389 120.862 121.223 0.046 0.000 2.012 169 L HA -0.227 4.113 4.340 0.000 0.000 0.210 169 L C 1.963 178.899 176.870 0.111 0.000 1.073 169 L CA 2.139 57.027 54.840 0.081 0.000 0.748 169 L CB -0.550 41.529 42.059 0.034 0.000 0.891 169 L HN 0.360 nan 8.230 nan 0.000 0.431 170 D N -0.645 119.791 120.400 0.060 0.000 2.104 170 D HA -0.267 4.373 4.640 0.000 0.000 0.194 170 D C 2.068 178.399 176.300 0.051 0.000 0.994 170 D CA 1.264 55.291 54.000 0.045 0.000 0.830 170 D CB -0.104 40.709 40.800 0.022 0.000 0.959 170 D HN 0.284 nan 8.370 nan 0.000 0.452 171 Q N -0.681 119.158 119.800 0.065 0.000 2.230 171 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 171 Q C 1.848 177.899 176.000 0.085 0.000 0.963 171 Q CA 0.941 56.779 55.803 0.059 0.000 0.866 171 Q CB -0.444 28.331 28.738 0.061 0.000 0.931 171 Q HN 0.382 nan 8.270 nan 0.000 0.452 172 Y N -0.062 120.239 120.300 0.002 0.000 2.242 172 Y HA -0.121 4.429 4.550 0.000 0.000 0.291 172 Y C 2.036 177.938 175.900 0.002 0.000 1.137 172 Y CA 1.965 60.068 58.100 0.005 0.000 1.181 172 Y CB -0.399 38.066 38.460 0.008 0.000 0.989 172 Y HN 0.110 nan 8.280 nan 0.000 0.527 173 T N 0.594 115.163 114.554 0.025 0.000 2.674 173 T HA -0.173 4.177 4.350 0.000 0.000 0.265 173 T C 1.985 176.625 174.700 -0.101 0.000 1.039 173 T CA 1.795 63.866 62.100 -0.048 0.000 1.150 173 T CB -0.179 68.697 68.868 0.014 0.000 0.864 173 T HN 0.296 nan 8.240 nan 0.000 0.427 174 R N 0.794 121.257 120.500 -0.063 0.000 2.083 174 R HA -0.065 4.275 4.340 0.000 0.000 0.237 174 R C 2.918 179.157 176.300 -0.101 0.000 1.137 174 R CA 1.687 57.745 56.100 -0.071 0.000 0.951 174 R CB -0.465 29.809 30.300 -0.043 0.000 0.851 174 R HN 0.272 nan 8.270 nan 0.000 0.434 175 S N -0.023 115.610 115.700 -0.112 0.000 2.368 175 S HA -0.120 4.351 4.470 0.000 0.000 0.224 175 S C 2.100 176.591 174.600 -0.183 0.000 1.029 175 S CA 1.876 60.002 58.200 -0.124 0.000 0.988 175 S CB -0.301 62.848 63.200 -0.085 0.000 0.838 175 S HN 0.580 nan 8.310 nan 0.000 0.462 176 T N 0.759 115.125 114.554 -0.314 0.000 2.951 176 T HA 0.173 4.523 4.350 0.000 0.000 0.268 176 T C 1.869 176.464 174.700 -0.175 0.000 1.073 176 T CA 0.885 62.805 62.100 -0.301 0.000 1.134 176 T CB -0.396 68.167 68.868 -0.508 0.000 0.884 176 T HN 0.323 nan 8.240 nan 0.000 0.479 177 A N 2.070 124.794 122.820 -0.160 0.000 1.877 177 A HA 0.082 4.402 4.320 0.000 0.000 0.216 177 A C 2.355 179.865 177.584 -0.123 0.000 1.186 177 A CA 1.229 53.193 52.037 -0.121 0.000 0.620 177 A CB -0.638 18.295 19.000 -0.112 0.000 0.822 177 A HN 0.464 nan 8.150 nan 0.000 0.443 178 I N 0.185 120.681 120.570 -0.124 0.000 2.252 178 I HA -0.160 4.011 4.170 0.000 0.000 0.245 178 I C 2.125 178.157 176.117 -0.141 0.000 1.102 178 I CA 1.913 63.139 61.300 -0.124 0.000 1.385 178 I CB -1.371 36.567 38.000 -0.103 0.000 1.064 178 I HN 0.384 nan 8.210 nan 0.000 0.414 179 D N 1.084 121.409 120.400 -0.125 0.000 2.084 179 D HA -0.144 4.496 4.640 0.000 0.000 0.196 179 D C 2.230 178.426 176.300 -0.174 0.000 0.985 179 D CA 1.211 55.140 54.000 -0.118 0.000 0.826 179 D CB -0.051 40.717 40.800 -0.053 0.000 0.978 179 D HN 0.251 nan 8.370 nan 0.000 0.456 180 L N -0.052 121.120 121.223 -0.085 0.000 2.478 180 L HA 0.118 4.458 4.340 0.000 0.000 0.223 180 L C 2.381 179.176 176.870 -0.125 0.000 1.140 180 L CA 0.520 55.363 54.840 0.005 0.000 0.842 180 L CB -0.376 41.732 42.059 0.081 0.000 0.953 180 L HN 0.052 nan 8.230 nan 0.000 0.452 181 A N 1.520 124.228 122.820 -0.186 0.000 2.019 181 A HA -0.202 4.118 4.320 0.000 0.000 0.219 181 A C 2.287 179.727 177.584 -0.239 0.000 1.164 181 A CA 1.556 53.491 52.037 -0.169 0.000 0.644 181 A CB -0.357 18.550 19.000 -0.155 0.000 0.805 181 A HN 0.547 nan 8.150 nan 0.000 0.449 182 K N -1.427 118.689 120.400 -0.473 0.000 2.442 182 K HA -0.038 4.282 4.320 0.000 0.000 0.198 182 K C 0.123 176.439 176.600 -0.475 0.000 1.042 182 K CA 0.998 56.968 56.287 -0.529 0.000 0.958 182 K CB -0.300 31.788 32.500 -0.686 0.000 0.766 182 K HN 0.421 nan 8.250 nan 0.000 0.474 183 F N 0.682 120.631 119.950 -0.001 0.000 2.639 183 F HA 0.381 4.908 4.527 0.000 0.000 0.302 183 F C 1.242 177.051 175.800 0.015 0.000 1.097 183 F CA -0.625 57.378 58.000 0.005 0.000 1.294 183 F CB 0.550 39.548 39.000 -0.003 0.000 1.027 183 F HN 0.234 nan 8.300 nan 0.000 0.550 184 G N 0.733 109.593 108.800 0.100 0.000 2.148 184 G HA2 -0.262 3.698 3.960 0.000 0.000 0.254 184 G HA3 -0.262 3.698 3.960 0.000 0.000 0.254 184 G C 0.166 175.122 174.900 0.093 0.000 0.981 184 G CA -0.159 44.999 45.100 0.096 0.000 0.670 184 G HN 0.169 nan 8.290 nan 0.000 0.528 185 I N 0.332 120.954 120.570 0.086 0.000 2.499 185 I HA 0.454 4.624 4.170 0.000 0.000 0.296 185 I C 0.843 176.968 176.117 0.014 0.000 0.992 185 I CA -0.480 60.861 61.300 0.069 0.000 1.297 185 I CB 1.327 39.385 38.000 0.097 0.000 1.410 185 I HN 0.068 nan 8.210 nan 0.000 0.507 186 R N 4.217 124.721 120.500 0.007 0.000 2.393 186 R HA 0.615 4.955 4.340 0.000 0.000 0.315 186 R C -1.212 175.073 176.300 -0.024 0.000 0.952 186 R CA -0.662 55.417 56.100 -0.035 0.000 0.842 186 R CB 2.176 32.448 30.300 -0.045 0.000 1.163 186 R HN 0.318 nan 8.270 nan 0.000 0.450 187 V N 4.117 124.004 119.914 -0.046 0.000 2.448 187 V HA 0.438 4.558 4.120 0.000 0.000 0.295 187 V C -0.147 175.922 176.094 -0.040 0.000 1.025 187 V CA -0.721 61.557 62.300 -0.036 0.000 0.859 187 V CB 1.594 33.384 31.823 -0.055 0.000 0.988 187 V HN 0.775 nan 8.190 nan 0.000 0.431 188 N N 1.814 120.506 118.700 -0.014 0.000 3.278 188 N HA 0.675 5.415 4.740 0.000 0.000 0.307 188 N C -0.987 174.534 175.510 0.019 0.000 1.551 188 N CA -0.460 52.587 53.050 -0.006 0.000 0.794 188 N CB 2.261 40.746 38.487 -0.002 0.000 1.770 188 N HN 0.647 nan 8.380 nan 0.000 0.612 189 S N -0.685 115.033 115.700 0.029 0.000 2.643 189 S HA 0.625 5.095 4.470 0.000 0.000 0.270 189 S C -2.077 172.551 174.600 0.046 0.000 1.166 189 S CA -0.562 57.662 58.200 0.040 0.000 0.815 189 S CB 1.250 64.470 63.200 0.033 0.000 1.139 189 S HN 0.292 nan 8.310 nan 0.000 0.472 190 V N 1.753 121.695 119.914 0.046 0.000 2.686 190 V HA 0.787 4.907 4.120 0.000 0.000 0.306 190 V C -1.182 174.929 176.094 0.027 0.000 1.065 190 V CA -0.222 62.103 62.300 0.042 0.000 0.894 190 V CB 2.075 33.929 31.823 0.052 0.000 1.004 190 V HN 0.870 nan 8.190 nan 0.000 0.424 191 S N 8.588 124.299 115.700 0.018 0.000 2.528 191 S HA 0.525 4.995 4.470 0.000 0.000 0.303 191 S C -2.727 171.873 174.600 0.001 0.000 1.123 191 S CA -0.954 57.250 58.200 0.006 0.000 1.138 191 S CB 1.243 64.445 63.200 0.003 0.000 0.984 191 S HN 0.721 nan 8.310 nan 0.000 0.474 192 P HA 0.302 nan 4.420 nan 0.000 0.274 192 P C 0.587 177.876 177.300 -0.018 0.000 1.237 192 P CA -0.099 62.993 63.100 -0.013 0.000 0.793 192 P CB 0.627 32.312 31.700 -0.025 0.000 0.977 193 G N 0.937 109.728 108.800 -0.014 0.000 2.782 193 G HA2 0.412 4.372 3.960 0.000 0.000 0.201 193 G HA3 0.412 4.372 3.960 0.000 0.000 0.201 193 G C -0.424 174.468 174.900 -0.013 0.000 1.374 193 G CA -0.746 44.351 45.100 -0.005 0.000 1.039 193 G HN 0.513 nan 8.290 nan 0.000 0.576 194 M N 0.775 120.378 119.600 0.005 0.000 2.238 194 M HA 0.431 4.911 4.480 0.000 0.000 0.350 194 M C -1.039 175.249 176.300 -0.020 0.000 1.321 194 M CA 0.073 55.384 55.300 0.017 0.000 1.097 194 M CB 0.611 33.221 32.600 0.016 0.000 1.713 194 M HN 0.254 nan 8.290 nan 0.000 0.455 195 V N 5.777 125.675 119.914 -0.026 0.000 2.760 195 V HA 0.347 4.467 4.120 0.000 0.000 0.309 195 V C -0.990 175.044 176.094 -0.100 0.000 1.077 195 V CA -0.638 61.622 62.300 -0.067 0.000 0.910 195 V CB 2.479 34.275 31.823 -0.044 0.000 1.008 195 V HN 0.924 nan 8.190 nan 0.000 0.424 196 E N 4.361 124.402 120.200 -0.266 0.000 2.104 196 E HA 0.433 4.783 4.350 0.000 0.000 0.278 196 E C 0.078 176.622 176.600 -0.092 0.000 1.127 196 E CA 0.155 56.320 56.400 -0.392 0.000 0.897 196 E CB 0.895 30.178 29.700 -0.694 0.000 1.043 196 E HN 0.911 nan 8.360 nan 0.000 0.410 197 T N -1.429 113.170 114.554 0.075 0.000 2.584 197 T HA 0.402 4.752 4.350 0.000 0.000 0.273 197 T C 1.020 175.824 174.700 0.174 0.000 0.978 197 T CA -0.208 61.955 62.100 0.105 0.000 1.159 197 T CB 0.763 69.697 68.868 0.111 0.000 1.556 197 T HN 0.238 nan 8.240 nan 0.000 0.472 198 G N -0.780 108.115 108.800 0.159 0.000 3.088 198 G HA2 0.225 4.185 3.960 0.000 0.000 0.217 198 G HA3 0.225 4.185 3.960 0.000 0.000 0.217 198 G C 0.874 175.857 174.900 0.137 0.000 1.159 198 G CA -0.197 44.981 45.100 0.130 0.000 0.760 198 G HN 0.490 nan 8.290 nan 0.000 0.550 199 F N 3.093 123.069 119.950 0.042 0.000 2.043 199 F HA -0.256 4.271 4.527 0.000 0.000 0.297 199 F C 3.072 178.849 175.800 -0.039 0.000 1.118 199 F CA 2.605 60.606 58.000 0.001 0.000 1.202 199 F CB -0.486 38.525 39.000 0.018 0.000 0.965 199 F HN 0.229 nan 8.300 nan 0.000 0.482 200 T N -2.065 112.592 114.554 0.170 0.000 2.788 200 T HA -0.256 4.094 4.350 0.000 0.000 0.268 200 T C 1.758 176.398 174.700 -0.099 0.000 1.044 200 T CA 1.598 63.689 62.100 -0.015 0.000 1.139 200 T CB -1.032 67.857 68.868 0.036 0.000 0.867 200 T HN 0.399 nan 8.240 nan 0.000 0.454 201 N N 2.086 120.766 118.700 -0.033 0.000 2.166 201 N HA 0.027 4.767 4.740 0.000 0.000 0.186 201 N C 2.059 177.512 175.510 -0.094 0.000 1.019 201 N CA 1.296 54.317 53.050 -0.048 0.000 0.856 201 N CB -0.637 37.850 38.487 -0.001 0.000 0.993 201 N HN 0.518 nan 8.380 nan 0.000 0.426 202 A N 0.227 122.966 122.820 -0.136 0.000 2.015 202 A HA -0.059 4.261 4.320 0.000 0.000 0.219 202 A C 2.063 179.516 177.584 -0.218 0.000 1.163 202 A CA 1.088 53.021 52.037 -0.173 0.000 0.646 202 A CB -0.479 18.388 19.000 -0.222 0.000 0.806 202 A HN 0.423 nan 8.150 nan 0.000 0.448 203 M N -1.771 117.658 119.600 -0.285 0.000 2.562 203 M HA 0.125 4.606 4.480 0.000 0.000 0.257 203 M C 1.473 177.687 176.300 -0.143 0.000 1.099 203 M CA 1.018 56.161 55.300 -0.261 0.000 1.099 203 M CB 0.146 32.523 32.600 -0.372 0.000 1.427 203 M HN 0.636 nan 8.290 nan 0.000 0.489 204 G N 0.400 109.126 108.800 -0.124 0.000 2.192 204 G HA2 -0.170 3.790 3.960 0.000 0.000 0.193 204 G HA3 -0.170 3.790 3.960 0.000 0.000 0.193 204 G C 0.155 175.003 174.900 -0.087 0.000 0.999 204 G CA -0.541 44.506 45.100 -0.088 0.000 0.659 204 G HN 0.318 nan 8.290 nan 0.000 0.503 205 M N 1.816 121.350 119.600 -0.109 0.000 2.219 205 M HA 0.289 4.769 4.480 0.000 0.000 0.353 205 M C -2.098 174.155 176.300 -0.077 0.000 1.304 205 M CA -1.160 54.076 55.300 -0.108 0.000 1.115 205 M CB 0.610 33.121 32.600 -0.148 0.000 1.664 205 M HN -0.049 nan 8.290 nan 0.000 0.459 206 P HA 0.038 nan 4.420 nan 0.000 0.274 206 P C -0.045 177.231 177.300 -0.040 0.000 1.231 206 P CA -0.286 62.787 63.100 -0.044 0.000 0.790 206 P CB 0.604 32.281 31.700 -0.038 0.000 0.951 207 D N 0.898 121.288 120.400 -0.017 0.000 2.133 207 D HA -0.197 4.443 4.640 0.000 0.000 0.195 207 D C 1.591 177.886 176.300 -0.009 0.000 0.997 207 D CA 1.636 55.636 54.000 0.000 0.000 0.840 207 D CB 0.041 40.854 40.800 0.022 0.000 0.947 207 D HN 0.550 nan 8.370 nan 0.000 0.452 208 Q N 0.149 119.943 119.800 -0.010 0.000 2.119 208 Q HA -0.031 4.309 4.340 0.000 0.000 0.201 208 Q C 2.217 178.202 176.000 -0.025 0.000 0.972 208 Q CA 1.044 56.844 55.803 -0.006 0.000 0.847 208 Q CB -0.011 28.727 28.738 0.000 0.000 0.903 208 Q HN 0.196 nan 8.270 nan 0.000 0.433 209 A N 0.483 123.276 122.820 -0.045 0.000 1.929 209 A HA -0.113 4.207 4.320 0.000 0.000 0.216 209 A C 2.262 179.786 177.584 -0.099 0.000 1.176 209 A CA 1.340 53.341 52.037 -0.060 0.000 0.628 209 A CB -0.299 18.657 19.000 -0.074 0.000 0.816 209 A HN 0.201 nan 8.150 nan 0.000 0.444 210 S N -0.611 114.995 115.700 -0.156 0.000 2.368 210 S HA -0.178 4.292 4.470 0.000 0.000 0.225 210 S C 2.123 176.370 174.600 -0.590 0.000 1.030 210 S CA 1.600 59.596 58.200 -0.341 0.000 0.999 210 S CB -0.268 62.762 63.200 -0.283 0.000 0.844 210 S HN 0.631 nan 8.310 nan 0.000 0.459 211 Q N 1.416 121.064 119.800 -0.254 0.000 2.124 211 Q HA -0.033 4.307 4.340 0.000 0.000 0.202 211 Q C 1.863 177.863 176.000 0.000 0.000 0.977 211 Q CA 1.308 57.079 55.803 -0.054 0.000 0.850 211 Q CB -0.058 28.722 28.738 0.070 0.000 0.901 211 Q HN 0.164 nan 8.270 nan 0.000 0.429 212 K N -0.546 119.855 120.400 0.003 0.000 2.148 212 K HA -0.107 4.213 4.320 0.000 0.000 0.204 212 K C 1.861 178.543 176.600 0.137 0.000 1.050 212 K CA 0.767 57.100 56.287 0.078 0.000 0.942 212 K CB -0.525 32.011 32.500 0.060 0.000 0.724 212 K HN 0.263 nan 8.250 nan 0.000 0.446 213 F N 1.347 121.221 119.950 -0.126 0.000 2.113 213 F HA -0.220 4.307 4.527 0.000 0.000 0.297 213 F C 1.893 177.742 175.800 0.082 0.000 1.103 213 F CA 1.274 59.218 58.000 -0.095 0.000 1.248 213 F CB -0.574 38.288 39.000 -0.230 0.000 0.999 213 F HN -0.070 nan 8.300 nan 0.000 0.475 214 Y N 0.991 121.254 120.300 -0.061 0.000 2.128 214 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 214 Y C 2.488 178.346 175.900 -0.071 0.000 1.154 214 Y CA 1.392 59.393 58.100 -0.165 0.000 1.149 214 Y CB -1.733 36.708 38.460 -0.032 0.000 0.976 214 Y HN 0.144 nan 8.280 nan 0.000 0.505 215 N N -0.549 118.265 118.700 0.190 0.000 2.166 215 N HA -0.186 4.555 4.740 0.000 0.000 0.186 215 N C 1.876 177.480 175.510 0.156 0.000 1.019 215 N CA 1.214 54.350 53.050 0.143 0.000 0.856 215 N CB -0.947 37.620 38.487 0.134 0.000 0.993 215 N HN 0.316 nan 8.380 nan 0.000 0.426 216 F N 1.955 121.935 119.950 0.051 0.000 2.084 216 F HA -0.059 4.468 4.527 0.000 0.000 0.296 216 F C 2.347 178.183 175.800 0.061 0.000 1.111 216 F CA 1.169 59.215 58.000 0.075 0.000 1.224 216 F CB -0.157 38.837 39.000 -0.011 0.000 0.991 216 F HN -0.142 nan 8.300 nan 0.000 0.471 217 M N 0.372 120.100 119.600 0.214 0.000 2.080 217 M HA -0.211 4.269 4.480 0.000 0.000 0.260 217 M C 2.516 178.837 176.300 0.034 0.000 1.068 217 M CA 1.885 57.218 55.300 0.055 0.000 1.109 217 M CB -1.967 30.491 32.600 -0.238 0.000 1.342 217 M HN 0.327 nan 8.290 nan 0.000 0.405 218 A N 0.234 123.063 122.820 0.015 0.000 1.969 218 A HA -0.102 4.218 4.320 0.000 0.000 0.218 218 A C 2.294 179.870 177.584 -0.013 0.000 1.169 218 A CA 2.077 54.113 52.037 -0.002 0.000 0.635 218 A CB -0.754 18.245 19.000 -0.000 0.000 0.810 218 A HN 0.634 nan 8.150 nan 0.000 0.445 219 S N -1.116 114.577 115.700 -0.011 0.000 2.527 219 S HA 0.053 4.523 4.470 0.000 0.000 0.222 219 S C 0.240 174.686 174.600 -0.258 0.000 0.985 219 S CA -0.016 58.113 58.200 -0.118 0.000 0.921 219 S CB -0.383 62.724 63.200 -0.154 0.000 0.772 219 S HN 0.583 nan 8.310 nan 0.000 0.529 220 H N 2.003 120.948 119.070 -0.208 0.000 2.504 220 H HA 0.406 4.963 4.556 0.000 0.000 0.322 220 H C 1.072 176.340 175.328 -0.100 0.000 1.055 220 H CA -0.669 55.263 56.048 -0.194 0.000 1.231 220 H CB 1.538 31.134 29.762 -0.278 0.000 1.417 220 H HN 0.296 nan 8.280 nan 0.000 0.472 221 K N 2.896 123.287 120.400 -0.016 0.000 2.209 221 K HA -0.147 4.173 4.320 0.000 0.000 0.204 221 K C 1.173 177.780 176.600 0.012 0.000 1.048 221 K CA 1.462 57.742 56.287 -0.012 0.000 0.940 221 K CB 0.286 32.767 32.500 -0.032 0.000 0.729 221 K HN 0.632 nan 8.250 nan 0.000 0.451 222 E N 0.943 121.162 120.200 0.033 0.000 2.347 222 E HA -0.107 4.243 4.350 0.000 0.000 0.196 222 E C 1.360 177.986 176.600 0.043 0.000 1.008 222 E CA 0.865 57.281 56.400 0.026 0.000 0.852 222 E CB -0.329 29.378 29.700 0.011 0.000 0.783 222 E HN 0.419 nan 8.360 nan 0.000 0.505 223 C N 0.791 120.132 119.300 0.068 0.000 2.611 223 C HA 0.335 4.795 4.460 0.000 0.000 0.283 223 C C 1.415 176.427 174.990 0.037 0.000 1.340 223 C CA -0.013 59.048 59.018 0.072 0.000 1.716 223 C CB 0.043 27.854 27.740 0.117 0.000 2.134 223 C HN 0.282 nan 8.230 nan 0.000 0.526 224 I N 0.853 121.437 120.570 0.023 0.000 2.563 224 I HA 0.217 4.387 4.170 0.000 0.000 0.276 224 I C -2.059 174.050 176.117 -0.013 0.000 1.074 224 I CA -1.362 59.937 61.300 -0.003 0.000 1.124 224 I CB 1.655 39.645 38.000 -0.017 0.000 1.225 224 I HN 0.004 nan 8.210 nan 0.000 0.482 225 P HA -0.170 nan 4.420 nan 0.000 0.217 225 P C 1.674 178.954 177.300 -0.033 0.000 1.148 225 P CA 1.424 64.510 63.100 -0.022 0.000 0.834 225 P CB 0.462 32.151 31.700 -0.019 0.000 0.783 226 I N -1.973 118.573 120.570 -0.040 0.000 2.830 226 I HA -0.047 4.123 4.170 0.000 0.000 0.263 226 I C 1.199 177.288 176.117 -0.048 0.000 1.230 226 I CA 1.051 62.320 61.300 -0.051 0.000 1.480 226 I CB -0.584 37.373 38.000 -0.071 0.000 1.095 226 I HN 0.120 nan 8.210 nan 0.000 0.455 227 G N 1.113 109.888 108.800 -0.042 0.000 2.148 227 G HA2 -0.215 3.745 3.960 0.000 0.000 0.254 227 G HA3 -0.215 3.745 3.960 0.000 0.000 0.254 227 G C 0.163 175.042 174.900 -0.035 0.000 0.981 227 G CA 0.210 45.286 45.100 -0.041 0.000 0.670 227 G HN 0.803 nan 8.290 nan 0.000 0.528 228 A N -1.005 121.794 122.820 -0.034 0.000 2.515 228 A HA 1.030 5.350 4.320 0.000 0.000 0.298 228 A C 0.158 177.728 177.584 -0.023 0.000 1.059 228 A CA 0.475 52.499 52.037 -0.022 0.000 0.698 228 A CB 1.313 20.306 19.000 -0.011 0.000 1.289 228 A HN 2.042 nan 8.150 nan 0.000 0.404 229 A N 0.773 123.577 122.820 -0.027 0.000 2.388 229 A HA 0.609 4.929 4.320 0.000 0.000 0.257 229 A C 0.850 178.423 177.584 -0.017 0.000 1.095 229 A CA 0.304 52.303 52.037 -0.063 0.000 0.791 229 A CB 0.013 18.929 19.000 -0.140 0.000 1.029 229 A HN 1.989 nan 8.150 nan 0.000 0.489 230 G N 1.528 110.319 108.800 -0.016 0.000 2.491 230 G HA2 0.469 4.429 3.960 0.000 0.000 0.242 230 G HA3 0.469 4.429 3.960 0.000 0.000 0.242 230 G C -0.216 174.692 174.900 0.013 0.000 1.266 230 G CA -0.318 44.846 45.100 0.107 0.000 0.844 230 G HN 0.602 nan 8.290 nan 0.000 0.571 231 K N 2.129 122.529 120.400 0.000 0.000 2.328 231 K HA 0.332 4.652 4.320 0.000 0.000 0.246 231 K C -1.847 174.623 176.600 -0.218 0.000 0.955 231 K CA -2.178 53.948 56.287 -0.268 0.000 0.817 231 K CB 2.219 34.407 32.500 -0.521 0.000 1.208 231 K HN 0.037 nan 8.250 nan 0.000 0.432 232 P HA -0.208 nan 4.420 nan 0.000 0.216 232 P C 0.399 177.648 177.300 -0.085 0.000 1.154 232 P CA 1.622 64.671 63.100 -0.085 0.000 0.865 232 P CB 0.396 32.059 31.700 -0.063 0.000 0.789 233 E N -1.826 118.281 120.200 -0.155 0.000 2.153 233 E HA -0.207 4.143 4.350 0.000 0.000 0.194 233 E C 1.833 178.412 176.600 -0.036 0.000 0.988 233 E CA 1.168 57.498 56.400 -0.115 0.000 0.811 233 E CB -1.180 28.429 29.700 -0.153 0.000 0.746 233 E HN 0.548 nan 8.360 nan 0.000 0.466 234 H N -0.450 118.597 119.070 -0.039 0.000 2.421 234 H HA -0.063 4.494 4.556 0.000 0.000 0.298 234 H C 1.391 176.700 175.328 -0.032 0.000 1.087 234 H CA 0.793 56.817 56.048 -0.041 0.000 1.330 234 H CB 0.189 29.923 29.762 -0.047 0.000 1.388 234 H HN 0.113 nan 8.280 nan 0.000 0.526 235 I N 0.145 120.771 120.570 0.092 0.000 2.585 235 I HA -0.012 4.158 4.170 0.000 0.000 0.254 235 I C 2.665 178.804 176.117 0.036 0.000 1.129 235 I CA 0.706 62.038 61.300 0.054 0.000 1.455 235 I CB -1.263 36.760 38.000 0.037 0.000 1.111 235 I HN 0.195 nan 8.210 nan 0.000 0.433 236 A N 1.591 124.419 122.820 0.014 0.000 1.908 236 A HA -0.249 4.071 4.320 0.000 0.000 0.218 236 A C 2.116 179.680 177.584 -0.033 0.000 1.181 236 A CA 2.194 54.221 52.037 -0.017 0.000 0.627 236 A CB -1.232 17.745 19.000 -0.039 0.000 0.818 236 A HN 0.523 nan 8.150 nan 0.000 0.445 237 N N -0.858 117.839 118.700 -0.004 0.000 2.149 237 N HA -0.170 4.570 4.740 0.000 0.000 0.188 237 N C 1.640 177.184 175.510 0.057 0.000 1.019 237 N CA 1.361 54.417 53.050 0.010 0.000 0.857 237 N CB -0.240 38.258 38.487 0.018 0.000 0.997 237 N HN 0.520 nan 8.380 nan 0.000 0.426 238 I N 1.078 121.687 120.570 0.065 0.000 2.353 238 I HA -0.114 4.056 4.170 0.000 0.000 0.248 238 I C 1.739 177.957 176.117 0.169 0.000 1.119 238 I CA 0.911 62.286 61.300 0.125 0.000 1.417 238 I CB 0.006 38.056 38.000 0.085 0.000 1.078 238 I HN 0.133 nan 8.210 nan 0.000 0.421 239 I N -0.487 120.141 120.570 0.097 0.000 2.179 239 I HA -0.292 3.878 4.170 0.000 0.000 0.242 239 I C 2.245 178.417 176.117 0.091 0.000 1.088 239 I CA 1.177 62.538 61.300 0.101 0.000 1.357 239 I CB -0.416 37.640 38.000 0.093 0.000 1.051 239 I HN 0.218 nan 8.210 nan 0.000 0.409 240 L N -0.191 121.005 121.223 -0.045 0.000 2.056 240 L HA -0.215 4.125 4.340 0.000 0.000 0.207 240 L C 2.316 179.334 176.870 0.247 0.000 1.078 240 L CA 1.745 56.530 54.840 -0.092 0.000 0.749 240 L CB -0.904 41.018 42.059 -0.227 0.000 0.901 240 L HN 0.147 nan 8.230 nan 0.000 0.433 241 F N -0.012 119.988 119.950 0.083 0.000 2.069 241 F HA -0.248 4.279 4.527 0.000 0.000 0.298 241 F C 2.184 178.064 175.800 0.132 0.000 1.113 241 F CA 1.634 59.695 58.000 0.102 0.000 1.214 241 F CB -0.393 38.641 39.000 0.056 0.000 0.978 241 F HN -0.059 nan 8.300 nan 0.000 0.474 242 L N -0.232 121.046 121.223 0.091 0.000 2.191 242 L HA -0.171 4.169 4.340 0.000 0.000 0.212 242 L C 2.575 179.466 176.870 0.036 0.000 1.103 242 L CA 1.072 55.904 54.840 -0.013 0.000 0.769 242 L CB -1.031 41.077 42.059 0.083 0.000 0.908 242 L HN 0.279 nan 8.230 nan 0.000 0.438 243 A N -1.614 121.306 122.820 0.166 0.000 2.123 243 A HA -0.104 4.217 4.320 0.000 0.000 0.214 243 A C 1.008 178.843 177.584 0.418 0.000 1.152 243 A CA 0.329 52.529 52.037 0.271 0.000 0.728 243 A CB -0.198 18.999 19.000 0.329 0.000 0.814 243 A HN 0.227 nan 8.150 nan 0.000 0.464 244 D N 0.343 120.939 120.400 0.326 0.000 2.483 244 D HA 0.098 4.739 4.640 0.000 0.000 0.220 244 D C 1.234 177.541 176.300 0.012 0.000 1.173 244 D CA -0.213 53.877 54.000 0.149 0.000 0.964 244 D CB 0.122 40.932 40.800 0.017 0.000 1.046 244 D HN 0.358 nan 8.370 nan 0.000 0.517 245 R N 3.304 123.853 120.500 0.081 0.000 2.117 245 R HA -0.245 4.095 4.340 0.000 0.000 0.243 245 R C 1.580 177.941 176.300 0.101 0.000 1.143 245 R CA 1.562 57.730 56.100 0.114 0.000 0.968 245 R CB -0.022 30.382 30.300 0.174 0.000 0.863 245 R HN 0.303 nan 8.270 nan 0.000 0.444 246 N N -0.215 118.496 118.700 0.018 0.000 2.205 246 N HA -0.172 4.568 4.740 0.000 0.000 0.186 246 N C 1.291 176.795 175.510 -0.010 0.000 1.015 246 N CA 1.271 54.308 53.050 -0.020 0.000 0.862 246 N CB 0.027 38.479 38.487 -0.058 0.000 0.986 246 N HN 0.173 nan 8.380 nan 0.000 0.429 247 L N -0.531 120.668 121.223 -0.040 0.000 2.185 247 L HA 0.171 4.511 4.340 0.000 0.000 0.198 247 L C 2.049 178.834 176.870 -0.142 0.000 1.079 247 L CA 1.411 56.223 54.840 -0.047 0.000 0.780 247 L CB -0.963 41.079 42.059 -0.030 0.000 0.955 247 L HN 0.306 nan 8.230 nan 0.000 0.462 248 S N -1.330 114.120 115.700 -0.418 0.000 2.605 248 S HA -0.056 4.414 4.470 0.000 0.000 0.217 248 S C 1.855 176.405 174.600 -0.082 0.000 0.958 248 S CA -0.282 57.643 58.200 -0.458 0.000 0.919 248 S CB -1.028 61.644 63.200 -0.881 0.000 0.780 248 S HN 0.242 nan 8.310 nan 0.000 0.507 249 F N 2.646 122.544 119.950 -0.088 0.000 2.080 249 F HA -0.362 4.165 4.527 0.000 0.000 0.289 249 F C 1.894 177.755 175.800 0.102 0.000 1.101 249 F CA 2.195 60.200 58.000 0.009 0.000 1.267 249 F CB -0.871 38.144 39.000 0.025 0.000 0.943 249 F HN 0.354 nan 8.300 nan 0.000 0.508 250 Y N 0.751 120.980 120.300 -0.119 0.000 2.639 250 Y HA 0.141 4.691 4.550 0.000 0.000 0.297 250 Y C 0.688 176.474 175.900 -0.191 0.000 1.151 250 Y CA -0.095 57.875 58.100 -0.218 0.000 1.335 250 Y CB -0.600 37.891 38.460 0.051 0.000 0.994 250 Y HN -0.014 nan 8.280 nan 0.000 0.548 251 I N 1.540 122.044 120.570 -0.110 0.000 2.352 251 I HA 0.168 4.338 4.170 0.000 0.000 0.290 251 I C -0.676 175.328 176.117 -0.189 0.000 1.036 251 I CA -0.192 61.032 61.300 -0.126 0.000 1.336 251 I CB 0.901 38.880 38.000 -0.035 0.000 1.407 251 I HN -0.080 nan 8.210 nan 0.000 0.497 252 L N 5.658 126.758 121.223 -0.204 0.000 2.493 252 L HA 0.619 4.959 4.340 0.000 0.000 0.265 252 L C 0.460 177.245 176.870 -0.142 0.000 0.954 252 L CA -0.103 54.624 54.840 -0.188 0.000 0.844 252 L CB 1.906 43.814 42.059 -0.251 0.000 1.302 252 L HN 0.777 nan 8.230 nan 0.000 0.405 253 G N 1.997 110.733 108.800 -0.106 0.000 2.160 253 G HA2 -0.193 3.767 3.960 0.000 0.000 0.251 253 G HA3 -0.193 3.767 3.960 0.000 0.000 0.251 253 G C -0.113 174.750 174.900 -0.063 0.000 1.008 253 G CA 0.194 45.243 45.100 -0.086 0.000 0.724 253 G HN 0.543 nan 8.290 nan 0.000 0.514 254 Q N -0.372 119.398 119.800 -0.049 0.000 2.301 254 Q HA 0.672 5.013 4.340 0.000 0.000 0.267 254 Q C -0.441 175.557 176.000 -0.004 0.000 1.035 254 Q CA -0.462 55.325 55.803 -0.026 0.000 0.856 254 Q CB 1.998 30.723 28.738 -0.023 0.000 1.337 254 Q HN 0.283 nan 8.270 nan 0.000 0.450 255 S N 2.326 118.029 115.700 0.005 0.000 2.667 255 S HA 0.370 4.840 4.470 0.000 0.000 0.304 255 S C -0.291 174.321 174.600 0.020 0.000 1.135 255 S CA -0.630 57.580 58.200 0.017 0.000 1.125 255 S CB 0.098 63.306 63.200 0.014 0.000 0.996 255 S HN 0.379 nan 8.310 nan 0.000 0.474 256 I N 5.210 125.801 120.570 0.034 0.000 2.587 256 I HA 0.120 4.290 4.170 0.000 0.000 0.284 256 I C 0.407 176.536 176.117 0.021 0.000 1.134 256 I CA -0.052 61.268 61.300 0.034 0.000 1.410 256 I CB 0.424 38.458 38.000 0.056 0.000 1.392 256 I HN 0.285 nan 8.210 nan 0.000 0.545 257 V N 6.745 126.666 119.914 0.010 0.000 2.508 257 V HA 0.371 4.491 4.120 0.000 0.000 0.281 257 V C 0.724 176.815 176.094 -0.005 0.000 1.041 257 V CA -0.396 61.906 62.300 0.003 0.000 1.016 257 V CB 1.048 32.871 31.823 0.000 0.000 0.984 257 V HN 0.892 nan 8.190 nan 0.000 0.478 258 A N 4.136 126.952 122.820 -0.007 0.000 2.763 258 A HA 0.647 4.967 4.320 0.000 0.000 0.325 258 A C 0.023 177.594 177.584 -0.022 0.000 1.209 258 A CA -0.487 51.538 52.037 -0.020 0.000 0.764 258 A CB 0.237 19.231 19.000 -0.011 0.000 1.120 258 A HN 0.870 nan 8.150 nan 0.000 0.463 259 D N 0.788 121.172 120.400 -0.027 0.000 2.620 259 D HA 0.232 4.872 4.640 0.000 0.000 0.260 259 D C 0.954 177.235 176.300 -0.032 0.000 1.367 259 D CA 0.421 54.407 54.000 -0.022 0.000 0.805 259 D CB -0.389 40.406 40.800 -0.008 0.000 1.096 259 D HN 1.144 nan 8.370 nan 0.000 0.488 260 G N 0.343 109.112 108.800 -0.052 0.000 2.212 260 G HA2 -0.127 3.833 3.960 0.000 0.000 0.267 260 G HA3 -0.127 3.833 3.960 0.000 0.000 0.267 260 G C 1.268 176.145 174.900 -0.039 0.000 1.002 260 G CA 0.850 45.915 45.100 -0.059 0.000 0.729 260 G HN 1.514 nan 8.290 nan 0.000 0.517 261 G N -2.872 105.911 108.800 -0.029 0.000 2.176 261 G HA2 -0.177 3.783 3.960 0.000 0.000 0.232 261 G HA3 -0.177 3.783 3.960 0.000 0.000 0.232 261 G C 1.281 176.177 174.900 -0.006 0.000 0.986 261 G CA 1.363 46.452 45.100 -0.018 0.000 0.643 261 G HN 1.384 nan 8.290 nan 0.000 0.522 262 T N 1.575 116.127 114.554 -0.002 0.000 2.653 262 T HA -0.187 4.163 4.350 0.000 0.000 0.268 262 T C 2.731 177.441 174.700 0.017 0.000 1.035 262 T CA 2.978 65.085 62.100 0.012 0.000 1.154 262 T CB -0.448 68.431 68.868 0.019 0.000 0.862 262 T HN 1.336 nan 8.240 nan 0.000 0.441 263 S N 1.158 116.866 115.700 0.014 0.000 2.555 263 S HA 0.105 4.575 4.470 0.000 0.000 0.230 263 S C 1.747 176.354 174.600 0.013 0.000 0.978 263 S CA 0.431 58.641 58.200 0.017 0.000 0.934 263 S CB -0.620 62.589 63.200 0.014 0.000 0.766 263 S HN 0.481 nan 8.310 nan 0.000 0.533 264 L N 1.134 122.361 121.223 0.008 0.000 2.592 264 L HA 0.385 4.725 4.340 0.000 0.000 0.227 264 L C 0.643 177.518 176.870 0.008 0.000 1.127 264 L CA -0.127 54.717 54.840 0.006 0.000 0.884 264 L CB 0.293 42.352 42.059 -0.000 0.000 1.065 264 L HN 0.268 nan 8.230 nan 0.000 0.457 265 V N 0.874 120.794 119.914 0.011 0.000 2.398 265 V HA 0.335 4.455 4.120 0.000 0.000 0.286 265 V C 0.043 176.147 176.094 0.016 0.000 1.026 265 V CA -0.486 61.821 62.300 0.012 0.000 0.868 265 V CB 1.881 33.710 31.823 0.010 0.000 0.982 265 V HN 0.104 nan 8.190 nan 0.000 0.443 266 M N 5.049 124.659 119.600 0.016 0.000 2.255 266 M HA 0.366 4.846 4.480 0.000 0.000 0.336 266 M C 1.480 177.792 176.300 0.021 0.000 1.135 266 M CA 0.738 56.051 55.300 0.022 0.000 1.145 266 M CB 1.490 34.105 32.600 0.024 0.000 1.473 266 M HN 0.840 nan 8.290 nan 0.000 0.462 267 G N 0.129 108.947 108.800 0.030 0.000 2.442 267 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 267 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 267 G C 1.255 176.179 174.900 0.041 0.000 1.141 267 G CA 1.504 46.623 45.100 0.032 0.000 0.763 267 G HN 0.862 nan 8.290 nan 0.000 0.554 268 T N -1.339 113.254 114.554 0.065 0.000 2.833 268 T HA -0.109 4.241 4.350 0.000 0.000 0.269 268 T C 2.134 176.880 174.700 0.076 0.000 1.054 268 T CA 1.509 63.672 62.100 0.105 0.000 1.135 268 T CB -0.307 68.609 68.868 0.079 0.000 0.869 268 T HN 0.397 nan 8.240 nan 0.000 0.466 269 Q N 0.575 120.392 119.800 0.028 0.000 2.515 269 Q HA 0.343 4.683 4.340 0.000 0.000 0.212 269 Q C 2.246 178.225 176.000 -0.035 0.000 0.970 269 Q CA 0.537 56.346 55.803 0.010 0.000 0.941 269 Q CB -0.225 28.518 28.738 0.009 0.000 0.998 269 Q HN 0.769 nan 8.270 nan 0.000 0.518 270 A N -0.035 122.711 122.820 -0.123 0.000 2.169 270 A HA -0.023 4.297 4.320 0.000 0.000 0.212 270 A C 0.142 177.501 177.584 -0.374 0.000 1.153 270 A CA 0.356 52.240 52.037 -0.254 0.000 0.756 270 A CB 0.166 18.950 19.000 -0.360 0.000 0.813 270 A HN 0.229 nan 8.150 nan 0.000 0.471 271 H N -0.176 118.920 119.070 0.042 0.000 2.495 271 H HA 0.290 4.846 4.556 0.000 0.000 0.348 271 H C -0.968 174.376 175.328 0.027 0.000 1.113 271 H CA -0.973 55.097 56.048 0.036 0.000 1.195 271 H CB 1.258 31.040 29.762 0.033 0.000 1.521 271 H HN 0.276 nan 8.280 nan 0.000 0.509 272 D N 0.000 120.485 120.400 0.142 0.000 6.856 272 D HA 0.000 4.640 4.640 0.000 0.000 0.175 272 D CA 0.000 54.048 54.000 0.080 0.000 0.868 272 D CB 0.000 40.834 40.800 0.057 0.000 0.688 272 D HN 0.000 nan 8.370 nan 0.000 0.683