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 3h1a_1_A DATA FIRST_RESID 2 DATA SEQUENCE AGPEIVKLKK ILREKAVPPG TEVPLDVMRK GMEKVAFKAA DDIQVEQVTV DATA SEQUENCE AGCAAEWVRA PGCQAGKAIL YLHGGGYVMG SINTHRSMVG EISRASQAAA DATA SEQUENCE LLLDYRLAPE HPFPAAVEDG VAAYRWLLDQ GFKPQHLSIS GDSAGGGLVL DATA SEQUENCE AVLVSARDQG LPMPASAIPI SPWADMTCTN DSFKTRAEAD PMVAPGGINK DATA SEQUENCE MAARYLNGAD AKHPYASPNF ANLKGLPPLL IHVGRDEVLL DDSIKLDAKA DATA SEQUENCE KADGVKSTLE IWDDMIHVWH AFHPMLPEGK QAIVRVGEFM REQWAA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.567 177.584 -0.028 0.000 1.274 2 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 2 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 3 G N 3.119 111.907 108.800 -0.021 0.000 2.562 3 G HA2 0.402 4.383 3.960 0.036 0.000 0.233 3 G HA3 0.402 4.383 3.960 0.036 0.000 0.233 3 G C -0.536 174.356 174.900 -0.014 0.000 1.266 3 G CA -0.231 44.862 45.100 -0.011 0.000 0.852 3 G HN 0.477 nan 8.290 nan 0.000 0.581 4 P HA -0.130 nan 4.420 nan 0.000 0.216 4 P C 1.180 178.470 177.300 -0.016 0.000 1.150 4 P CA 1.305 64.397 63.100 -0.014 0.000 0.843 4 P CB 0.329 32.024 31.700 -0.009 0.000 0.787 5 E N -0.453 119.740 120.200 -0.010 0.000 2.051 5 E HA -0.156 4.216 4.350 0.036 0.000 0.192 5 E C 2.055 178.637 176.600 -0.029 0.000 0.991 5 E CA 0.809 57.201 56.400 -0.013 0.000 0.799 5 E CB -0.996 28.707 29.700 0.005 0.000 0.748 5 E HN 0.183 nan 8.360 nan 0.000 0.449 6 I N 0.028 120.581 120.570 -0.028 0.000 2.202 6 I HA -0.223 3.969 4.170 0.036 0.000 0.242 6 I C 1.952 178.035 176.117 -0.057 0.000 1.091 6 I CA 0.962 62.234 61.300 -0.047 0.000 1.368 6 I CB -0.241 37.731 38.000 -0.046 0.000 1.058 6 I HN -0.054 nan 8.210 nan 0.000 0.410 7 V N 1.286 121.174 119.914 -0.044 0.000 2.278 7 V HA -0.367 3.775 4.120 0.036 0.000 0.251 7 V C 2.698 178.765 176.094 -0.045 0.000 1.062 7 V CA 2.272 64.547 62.300 -0.041 0.000 1.038 7 V CB -1.001 30.803 31.823 -0.032 0.000 0.646 7 V HN 0.438 nan 8.190 nan 0.000 0.447 8 K N -0.521 119.854 120.400 -0.043 0.000 2.031 8 K HA -0.121 4.221 4.320 0.036 0.000 0.205 8 K C 2.162 178.724 176.600 -0.063 0.000 1.049 8 K CA 1.342 57.604 56.287 -0.042 0.000 0.939 8 K CB -0.426 32.055 32.500 -0.032 0.000 0.717 8 K HN 0.358 nan 8.250 nan 0.000 0.438 9 L N 2.147 123.317 121.223 -0.089 0.000 2.079 9 L HA -0.179 4.183 4.340 0.036 0.000 0.210 9 L C 1.999 178.772 176.870 -0.161 0.000 1.081 9 L CA 1.850 56.596 54.840 -0.156 0.000 0.752 9 L CB -0.333 41.591 42.059 -0.225 0.000 0.896 9 L HN 0.064 nan 8.230 nan 0.000 0.433 10 K N -0.786 119.544 120.400 -0.117 0.000 2.057 10 K HA -0.181 4.160 4.320 0.036 0.000 0.206 10 K C 2.227 178.786 176.600 -0.068 0.000 1.050 10 K CA 1.340 57.572 56.287 -0.092 0.000 0.935 10 K CB -0.124 32.337 32.500 -0.066 0.000 0.715 10 K HN 0.287 nan 8.250 nan 0.000 0.439 11 K N 1.038 121.405 120.400 -0.056 0.000 2.002 11 K HA -0.104 4.238 4.320 0.036 0.000 0.209 11 K C 2.132 178.709 176.600 -0.038 0.000 1.048 11 K CA 1.206 57.470 56.287 -0.039 0.000 0.930 11 K CB -0.149 32.332 32.500 -0.032 0.000 0.714 11 K HN 0.028 nan 8.250 nan 0.000 0.438 12 I N 1.362 121.905 120.570 -0.045 0.000 2.145 12 I HA -0.359 3.833 4.170 0.036 0.000 0.244 12 I C 2.167 178.262 176.117 -0.037 0.000 1.075 12 I CA 1.384 62.663 61.300 -0.036 0.000 1.332 12 I CB -0.178 37.800 38.000 -0.036 0.000 1.033 12 I HN 0.183 nan 8.210 nan 0.000 0.410 13 L N -0.353 120.833 121.223 -0.061 0.000 2.056 13 L HA -0.185 4.177 4.340 0.036 0.000 0.207 13 L C 2.705 179.562 176.870 -0.022 0.000 1.078 13 L CA 1.305 56.117 54.840 -0.045 0.000 0.749 13 L CB -0.537 41.477 42.059 -0.075 0.000 0.901 13 L HN 0.140 nan 8.230 nan 0.000 0.433 14 R N 0.037 120.522 120.500 -0.025 0.000 2.081 14 R HA -0.168 4.193 4.340 0.036 0.000 0.235 14 R C 2.199 178.492 176.300 -0.011 0.000 1.131 14 R CA 1.350 57.440 56.100 -0.016 0.000 0.960 14 R CB -0.213 30.076 30.300 -0.018 0.000 0.856 14 R HN 0.364 nan 8.270 nan 0.000 0.436 15 E N 0.404 120.596 120.200 -0.013 0.000 2.110 15 E HA -0.165 4.207 4.350 0.036 0.000 0.193 15 E C 1.607 178.205 176.600 -0.004 0.000 0.988 15 E CA 1.133 57.528 56.400 -0.009 0.000 0.804 15 E CB 0.159 29.854 29.700 -0.009 0.000 0.745 15 E HN 0.191 nan 8.360 nan 0.000 0.458 16 K N 0.053 120.451 120.400 -0.003 0.000 2.418 16 K HA 0.131 4.473 4.320 0.036 0.000 0.195 16 K C 0.369 176.971 176.600 0.003 0.000 1.035 16 K CA -0.012 56.276 56.287 0.002 0.000 1.003 16 K CB 0.452 32.956 32.500 0.007 0.000 0.793 16 K HN 0.002 nan 8.250 nan 0.000 0.494 17 A N 1.425 124.246 122.820 0.002 0.000 2.425 17 A HA 0.182 4.523 4.320 0.036 0.000 0.249 17 A C 0.248 177.834 177.584 0.003 0.000 1.084 17 A CA -0.344 51.696 52.037 0.004 0.000 0.781 17 A CB 0.433 19.435 19.000 0.003 0.000 1.019 17 A HN -0.015 nan 8.150 nan 0.000 0.490 18 V N 4.454 124.371 119.914 0.004 0.000 2.599 18 V HA 0.088 4.230 4.120 0.036 0.000 0.300 18 V C -1.676 174.420 176.094 0.003 0.000 1.034 18 V CA -0.599 61.703 62.300 0.003 0.000 1.115 18 V CB 0.132 31.958 31.823 0.004 0.000 0.934 18 V HN 0.835 nan 8.190 nan 0.000 0.485 19 P HA 0.137 nan 4.420 nan 0.000 0.266 19 P C -2.555 174.746 177.300 0.002 0.000 1.193 19 P CA -0.935 62.166 63.100 0.002 0.000 0.770 19 P CB -0.332 31.369 31.700 0.002 0.000 0.836 20 P HA 0.034 nan 4.420 nan 0.000 0.260 20 P C 0.735 178.037 177.300 0.003 0.000 1.172 20 P CA 1.427 64.528 63.100 0.003 0.000 0.760 20 P CB -0.089 31.613 31.700 0.003 0.000 0.773 21 G N 2.057 110.859 108.800 0.004 0.000 2.295 21 G HA2 -0.202 3.780 3.960 0.036 0.000 0.287 21 G HA3 -0.202 3.780 3.960 0.036 0.000 0.287 21 G C 0.242 175.144 174.900 0.005 0.000 1.055 21 G CA 0.225 45.328 45.100 0.004 0.000 0.922 21 G HN 0.792 nan 8.290 nan 0.000 0.503 22 T N -2.170 112.386 114.554 0.005 0.000 2.875 22 T HA 0.614 4.986 4.350 0.036 0.000 0.284 22 T C -0.034 174.670 174.700 0.007 0.000 0.995 22 T CA -0.554 61.549 62.100 0.005 0.000 1.060 22 T CB 2.071 70.942 68.868 0.005 0.000 0.967 22 T HN 0.218 nan 8.240 nan 0.000 0.476 23 E N 2.841 123.045 120.200 0.008 0.000 2.046 23 E HA 0.361 4.733 4.350 0.036 0.000 0.279 23 E C -0.734 175.872 176.600 0.011 0.000 0.989 23 E CA -0.505 55.902 56.400 0.010 0.000 0.798 23 E CB 1.185 30.892 29.700 0.011 0.000 1.086 23 E HN 0.536 nan 8.360 nan 0.000 0.399 24 V N 6.568 126.489 119.914 0.012 0.000 2.461 24 V HA 0.169 4.310 4.120 0.036 0.000 0.275 24 V C -1.947 174.156 176.094 0.015 0.000 1.047 24 V CA -1.659 60.648 62.300 0.011 0.000 0.955 24 V CB 0.864 32.693 31.823 0.010 0.000 0.988 24 V HN 0.621 nan 8.190 nan 0.000 0.471 25 P HA 0.021 nan 4.420 nan 0.000 0.267 25 P C 1.034 178.345 177.300 0.019 0.000 1.201 25 P CA -0.005 63.104 63.100 0.016 0.000 0.775 25 P CB 0.651 32.358 31.700 0.012 0.000 0.854 26 L N 2.070 123.307 121.223 0.024 0.000 2.017 26 L HA -0.163 4.199 4.340 0.036 0.000 0.208 26 L C 1.863 178.746 176.870 0.022 0.000 1.073 26 L CA 2.204 57.062 54.840 0.029 0.000 0.745 26 L CB -0.578 41.503 42.059 0.038 0.000 0.894 26 L HN 0.564 nan 8.230 nan 0.000 0.432 27 D N -0.895 119.515 120.400 0.017 0.000 2.178 27 D HA -0.161 4.501 4.640 0.036 0.000 0.202 27 D C 2.033 178.338 176.300 0.007 0.000 0.974 27 D CA 1.085 55.092 54.000 0.011 0.000 0.841 27 D CB -0.497 40.308 40.800 0.009 0.000 0.953 27 D HN 0.252 nan 8.370 nan 0.000 0.478 28 V N 1.242 121.160 119.914 0.008 0.000 2.343 28 V HA -0.261 3.881 4.120 0.036 0.000 0.247 28 V C 2.823 178.920 176.094 0.004 0.000 1.051 28 V CA 1.864 64.167 62.300 0.005 0.000 1.036 28 V CB -0.488 31.338 31.823 0.005 0.000 0.654 28 V HN 0.181 nan 8.190 nan 0.000 0.451 29 M N -0.899 118.707 119.600 0.010 0.000 2.117 29 M HA -0.178 4.324 4.480 0.036 0.000 0.262 29 M C 2.396 178.699 176.300 0.006 0.000 1.065 29 M CA 1.846 57.152 55.300 0.010 0.000 1.114 29 M CB -0.558 32.054 32.600 0.020 0.000 1.361 29 M HN 0.159 nan 8.290 nan 0.000 0.408 30 R N 0.562 121.067 120.500 0.008 0.000 2.096 30 R HA -0.160 4.202 4.340 0.036 0.000 0.240 30 R C 2.207 178.499 176.300 -0.013 0.000 1.139 30 R CA 1.664 57.764 56.100 0.000 0.000 0.952 30 R CB -0.314 29.988 30.300 0.004 0.000 0.854 30 R HN 0.370 nan 8.270 nan 0.000 0.436 31 K N -0.616 119.777 120.400 -0.011 0.000 2.025 31 K HA -0.053 4.289 4.320 0.036 0.000 0.207 31 K C 2.208 178.794 176.600 -0.023 0.000 1.049 31 K CA 1.257 57.533 56.287 -0.017 0.000 0.933 31 K CB -0.295 32.198 32.500 -0.012 0.000 0.714 31 K HN 0.296 nan 8.250 nan 0.000 0.438 32 G N 1.421 110.209 108.800 -0.019 0.000 2.476 32 G HA2 -0.312 3.670 3.960 0.036 0.000 0.218 32 G HA3 -0.312 3.670 3.960 0.036 0.000 0.218 32 G C 1.459 176.334 174.900 -0.041 0.000 1.164 32 G CA 0.914 46.000 45.100 -0.024 0.000 0.768 32 G HN 0.192 nan 8.290 nan 0.000 0.560 33 M N -0.084 119.492 119.600 -0.039 0.000 2.159 33 M HA -0.030 4.472 4.480 0.036 0.000 0.263 33 M C 2.482 178.733 176.300 -0.082 0.000 1.063 33 M CA 1.246 56.510 55.300 -0.059 0.000 1.110 33 M CB -0.057 32.523 32.600 -0.033 0.000 1.374 33 M HN 0.147 nan 8.290 nan 0.000 0.411 34 E N 1.162 121.324 120.200 -0.063 0.000 2.031 34 E HA -0.226 4.146 4.350 0.036 0.000 0.193 34 E C 1.786 178.345 176.600 -0.069 0.000 0.994 34 E CA 1.891 58.251 56.400 -0.067 0.000 0.800 34 E CB -0.464 29.205 29.700 -0.050 0.000 0.752 34 E HN 0.612 nan 8.360 nan 0.000 0.447 35 K N 1.152 121.519 120.400 -0.055 0.000 2.209 35 K HA -0.094 4.248 4.320 0.036 0.000 0.204 35 K C 1.882 178.440 176.600 -0.071 0.000 1.048 35 K CA 1.469 57.727 56.287 -0.050 0.000 0.940 35 K CB -0.734 31.747 32.500 -0.032 0.000 0.729 35 K HN 0.164 nan 8.250 nan 0.000 0.451 36 V N -2.374 117.477 119.914 -0.105 0.000 3.646 36 V HA 0.419 4.561 4.120 0.036 0.000 0.277 36 V C 0.776 176.692 176.094 -0.297 0.000 1.274 36 V CA -0.368 61.837 62.300 -0.158 0.000 1.164 36 V CB -1.143 30.590 31.823 -0.150 0.000 0.926 36 V HN 0.345 nan 8.190 nan 0.000 0.442 37 A N 0.756 123.431 122.820 -0.243 0.000 2.477 37 A HA 0.580 4.922 4.320 0.036 0.000 0.246 37 A C -0.213 177.226 177.584 -0.243 0.000 1.078 37 A CA -0.275 51.578 52.037 -0.307 0.000 0.770 37 A CB -0.349 18.546 19.000 -0.175 0.000 1.011 37 A HN 0.385 nan 8.150 nan 0.000 0.494 38 F N 1.744 121.631 119.950 -0.106 0.000 2.518 38 F HA 0.166 4.714 4.527 0.035 0.000 0.359 38 F C 1.282 177.043 175.800 -0.066 0.000 1.118 38 F CA 0.087 58.032 58.000 -0.091 0.000 1.287 38 F CB 0.488 39.405 39.000 -0.138 0.000 1.132 38 F HN 0.471 nan 8.300 nan 0.000 0.587 39 K N 2.005 122.514 120.400 0.182 0.000 2.436 39 K HA 0.383 4.725 4.320 0.036 0.000 0.275 39 K C 0.143 176.796 176.600 0.087 0.000 0.999 39 K CA -0.313 56.030 56.287 0.094 0.000 0.980 39 K CB 0.583 33.122 32.500 0.066 0.000 0.919 39 K HN 0.749 nan 8.250 nan 0.000 0.484 40 A N 2.115 124.972 122.820 0.062 0.000 2.386 40 A HA 0.384 4.726 4.320 0.036 0.000 0.248 40 A C 0.133 177.743 177.584 0.045 0.000 1.082 40 A CA -0.230 51.842 52.037 0.057 0.000 0.789 40 A CB 0.324 19.346 19.000 0.037 0.000 1.025 40 A HN 0.813 nan 8.150 nan 0.000 0.490 41 A N 1.110 123.956 122.820 0.044 0.000 2.520 41 A HA 0.314 4.655 4.320 0.036 0.000 0.235 41 A C 0.711 178.308 177.584 0.022 0.000 1.065 41 A CA 0.471 52.526 52.037 0.029 0.000 0.764 41 A CB -0.109 18.906 19.000 0.025 0.000 1.002 41 A HN 0.962 nan 8.150 nan 0.000 0.502 42 D N 0.226 120.637 120.400 0.017 0.000 2.328 42 D HA -0.030 4.632 4.640 0.036 0.000 0.226 42 D C 0.326 176.634 176.300 0.014 0.000 1.066 42 D CA 0.689 54.699 54.000 0.016 0.000 0.861 42 D CB 0.149 40.958 40.800 0.014 0.000 0.912 42 D HN 0.549 nan 8.370 nan 0.000 0.521 43 D N 0.027 120.435 120.400 0.013 0.000 2.349 43 D HA -0.022 4.640 4.640 0.036 0.000 0.214 43 D C 0.267 176.575 176.300 0.014 0.000 1.063 43 D CA -0.421 53.586 54.000 0.012 0.000 0.847 43 D CB -0.009 40.796 40.800 0.009 0.000 0.933 43 D HN 0.162 nan 8.370 nan 0.000 0.513 44 I N 1.668 122.248 120.570 0.017 0.000 2.396 44 I HA 0.195 4.387 4.170 0.036 0.000 0.289 44 I C 0.510 176.645 176.117 0.029 0.000 1.056 44 I CA -0.417 60.896 61.300 0.022 0.000 1.365 44 I CB 0.391 38.403 38.000 0.021 0.000 1.407 44 I HN 0.059 nan 8.210 nan 0.000 0.509 45 Q N 4.699 124.520 119.800 0.035 0.000 2.222 45 Q HA 0.641 5.003 4.340 0.036 0.000 0.252 45 Q C -1.421 174.618 176.000 0.064 0.000 0.926 45 Q CA -0.472 55.356 55.803 0.041 0.000 0.899 45 Q CB 2.155 30.914 28.738 0.034 0.000 1.250 45 Q HN 0.502 nan 8.270 nan 0.000 0.441 46 V N 2.648 122.604 119.914 0.069 0.000 2.841 46 V HA 0.408 4.550 4.120 0.036 0.000 0.310 46 V C -1.287 174.872 176.094 0.109 0.000 1.090 46 V CA -0.596 61.760 62.300 0.094 0.000 0.930 46 V CB 2.178 34.039 31.823 0.064 0.000 1.014 46 V HN 0.856 nan 8.190 nan 0.000 0.425 47 E N 3.270 123.569 120.200 0.165 0.000 2.260 47 E HA 0.436 4.807 4.350 0.036 0.000 0.266 47 E C -1.147 175.551 176.600 0.164 0.000 0.887 47 E CA -0.583 55.922 56.400 0.174 0.000 0.777 47 E CB 1.846 31.684 29.700 0.229 0.000 1.205 47 E HN 0.714 nan 8.360 nan 0.000 0.414 48 Q N 1.664 121.522 119.800 0.096 0.000 2.293 48 Q HA 0.443 4.804 4.340 0.036 0.000 0.251 48 Q C -0.341 175.689 176.000 0.050 0.000 0.930 48 Q CA -0.456 55.373 55.803 0.043 0.000 0.893 48 Q CB 1.724 30.474 28.738 0.020 0.000 1.215 48 Q HN 0.422 nan 8.270 nan 0.000 0.425 49 V N -1.854 118.047 119.914 -0.023 0.000 3.178 49 V HA 0.737 4.879 4.120 0.036 0.000 0.302 49 V C -0.508 175.498 176.094 -0.147 0.000 1.262 49 V CA -1.134 61.142 62.300 -0.040 0.000 1.030 49 V CB 1.794 33.584 31.823 -0.054 0.000 1.074 49 V HN 0.854 nan 8.190 nan 0.000 0.438 50 T N -0.479 113.985 114.554 -0.149 0.000 2.823 50 T HA 0.842 5.213 4.350 0.036 0.000 0.279 50 T C -0.836 173.617 174.700 -0.412 0.000 0.998 50 T CA -0.698 61.268 62.100 -0.224 0.000 0.994 50 T CB 1.572 70.365 68.868 -0.124 0.000 0.960 50 T HN 1.104 nan 8.240 nan 0.000 0.448 51 V N 2.691 122.280 119.914 -0.541 0.000 2.525 51 V HA 0.699 4.840 4.120 0.036 0.000 0.299 51 V C 0.662 176.491 176.094 -0.441 0.000 1.034 51 V CA -0.461 61.314 62.300 -0.874 0.000 0.863 51 V CB 0.830 31.970 31.823 -1.139 0.000 0.999 51 V HN 1.606 nan 8.190 nan 0.000 0.423 52 A N 3.980 126.621 122.820 -0.298 0.000 2.415 52 A HA 0.054 4.396 4.320 0.036 0.000 0.292 52 A C 1.744 179.261 177.584 -0.112 0.000 1.452 52 A CA 1.486 53.454 52.037 -0.114 0.000 0.750 52 A CB -1.437 17.521 19.000 -0.071 0.000 1.099 52 A HN 2.711 nan 8.150 nan 0.000 0.391 53 G N -2.947 105.788 108.800 -0.109 0.000 2.168 53 G HA2 -0.190 3.792 3.960 0.036 0.000 0.263 53 G HA3 -0.190 3.792 3.960 0.036 0.000 0.263 53 G C 0.401 175.237 174.900 -0.106 0.000 0.977 53 G CA 0.699 45.745 45.100 -0.089 0.000 0.659 53 G HN 1.813 nan 8.290 nan 0.000 0.533 54 C N 0.602 119.819 119.300 -0.139 0.000 2.507 54 C HA 0.866 5.348 4.460 0.036 0.000 0.319 54 C C 1.046 175.946 174.990 -0.150 0.000 1.208 54 C CA -0.352 58.588 59.018 -0.129 0.000 1.619 54 C CB 1.160 28.827 27.740 -0.121 0.000 2.230 54 C HN 1.150 nan 8.230 nan 0.000 0.492 55 A N 2.110 124.859 122.820 -0.118 0.000 2.483 55 A HA 0.619 4.961 4.320 0.036 0.000 0.238 55 A C 0.209 177.703 177.584 -0.150 0.000 1.070 55 A CA 0.573 52.538 52.037 -0.120 0.000 0.770 55 A CB 0.065 19.012 19.000 -0.087 0.000 1.008 55 A HN 1.699 nan 8.150 nan 0.000 0.497 56 A N 1.763 124.477 122.820 -0.175 0.000 2.610 56 A HA 0.716 5.058 4.320 0.036 0.000 0.291 56 A C -0.840 176.637 177.584 -0.177 0.000 1.086 56 A CA -0.629 51.285 52.037 -0.206 0.000 0.677 56 A CB 1.067 19.859 19.000 -0.347 0.000 1.278 56 A HN 0.796 nan 8.150 nan 0.000 0.414 57 E N -0.031 120.077 120.200 -0.153 0.000 2.248 57 E HA 0.339 4.711 4.350 0.036 0.000 0.267 57 E C -1.598 174.956 176.600 -0.077 0.000 0.877 57 E CA -0.289 56.072 56.400 -0.065 0.000 0.759 57 E CB 1.781 31.482 29.700 0.002 0.000 1.182 57 E HN 0.610 nan 8.360 nan 0.000 0.418 58 W N 2.294 123.616 121.300 0.037 0.000 2.304 58 W HA 0.270 4.951 4.660 0.035 0.000 0.313 58 W C -0.423 176.119 176.519 0.038 0.000 1.323 58 W CA -0.446 56.933 57.345 0.057 0.000 1.223 58 W CB 0.830 30.343 29.460 0.087 0.000 1.237 58 W HN 0.148 nan 8.180 nan 0.000 0.535 59 V N 5.728 125.839 119.914 0.329 0.000 2.376 59 V HA 0.423 4.565 4.120 0.036 0.000 0.287 59 V C -0.201 175.993 176.094 0.167 0.000 1.015 59 V CA -1.109 61.296 62.300 0.175 0.000 0.834 59 V CB 1.292 33.170 31.823 0.090 0.000 1.001 59 V HN 0.456 nan 8.190 nan 0.000 0.428 60 R N 3.462 124.031 120.500 0.115 0.000 2.371 60 R HA 0.713 5.075 4.340 0.036 0.000 0.312 60 R C 0.157 176.484 176.300 0.044 0.000 0.980 60 R CA -0.345 55.800 56.100 0.075 0.000 0.867 60 R CB 2.009 32.335 30.300 0.043 0.000 1.163 60 R HN 0.809 nan 8.270 nan 0.000 0.492 61 A N 4.610 127.451 122.820 0.035 0.000 2.387 61 A HA 0.355 4.697 4.320 0.036 0.000 0.251 61 A C -2.001 175.592 177.584 0.015 0.000 1.113 61 A CA -0.912 51.137 52.037 0.019 0.000 0.794 61 A CB -0.317 18.690 19.000 0.013 0.000 1.069 61 A HN 0.378 nan 8.150 nan 0.000 0.506 62 P HA 0.366 nan 4.420 nan 0.000 0.272 62 P C 0.694 177.999 177.300 0.008 0.000 1.223 62 P CA 1.331 64.435 63.100 0.006 0.000 0.784 62 P CB 0.580 32.283 31.700 0.005 0.000 0.923 63 G N 0.100 108.902 108.800 0.003 0.000 2.141 63 G HA2 -0.235 3.747 3.960 0.036 0.000 0.242 63 G HA3 -0.235 3.747 3.960 0.036 0.000 0.242 63 G C 0.085 174.986 174.900 0.001 0.000 0.982 63 G CA -0.307 44.795 45.100 0.004 0.000 0.662 63 G HN 0.684 nan 8.290 nan 0.000 0.527 64 C N 1.695 120.992 119.300 -0.006 0.000 2.629 64 C HA 0.508 4.990 4.460 0.036 0.000 0.410 64 C C 0.827 175.789 174.990 -0.047 0.000 1.339 64 C CA -0.479 58.530 59.018 -0.014 0.000 1.810 64 C CB 0.679 28.411 27.740 -0.013 0.000 2.549 64 C HN 0.530 nan 8.230 nan 0.000 0.589 65 Q N 2.119 121.877 119.800 -0.069 0.000 2.304 65 Q HA 0.488 4.849 4.340 0.036 0.000 0.260 65 Q C 0.256 176.174 176.000 -0.136 0.000 0.965 65 Q CA 0.166 55.900 55.803 -0.115 0.000 0.898 65 Q CB 0.831 29.473 28.738 -0.161 0.000 1.196 65 Q HN 0.856 nan 8.270 nan 0.000 0.402 66 A N 1.207 123.945 122.820 -0.137 0.000 2.407 66 A HA 0.557 4.899 4.320 0.036 0.000 0.248 66 A C 1.162 178.639 177.584 -0.179 0.000 1.082 66 A CA 0.559 52.511 52.037 -0.142 0.000 0.785 66 A CB 0.007 18.920 19.000 -0.145 0.000 1.020 66 A HN 1.003 nan 8.150 nan 0.000 0.489 67 G N 0.904 109.629 108.800 -0.124 0.000 2.254 67 G HA2 -0.184 3.797 3.960 0.036 0.000 0.225 67 G HA3 -0.184 3.797 3.960 0.036 0.000 0.225 67 G C 0.278 175.189 174.900 0.018 0.000 1.003 67 G CA 0.491 45.498 45.100 -0.156 0.000 0.622 67 G HN 0.796 nan 8.290 nan 0.000 0.507 68 K N 0.679 121.026 120.400 -0.088 0.000 2.156 68 K HA 0.810 5.151 4.320 0.036 0.000 0.254 68 K C -0.158 176.424 176.600 -0.030 0.000 0.950 68 K CA 0.065 56.204 56.287 -0.247 0.000 0.849 68 K CB 2.171 34.166 32.500 -0.842 0.000 1.100 68 K HN 0.836 nan 8.250 nan 0.000 0.434 69 A N 2.279 125.103 122.820 0.007 0.000 2.612 69 A HA 0.639 4.981 4.320 0.036 0.000 0.293 69 A C -1.455 176.298 177.584 0.282 0.000 1.075 69 A CA -0.781 51.308 52.037 0.087 0.000 0.680 69 A CB 0.973 19.811 19.000 -0.269 0.000 1.279 69 A HN 0.646 nan 8.150 nan 0.000 0.411 70 I N 1.490 122.233 120.570 0.288 0.000 2.410 70 I HA 0.309 4.501 4.170 0.036 0.000 0.286 70 I C -0.680 175.552 176.117 0.192 0.000 1.009 70 I CA -0.752 60.712 61.300 0.273 0.000 1.111 70 I CB 1.770 39.939 38.000 0.282 0.000 1.262 70 I HN 0.581 nan 8.210 nan 0.000 0.443 71 L N 8.193 129.505 121.223 0.149 0.000 2.385 71 L HA 0.211 4.573 4.340 0.036 0.000 0.281 71 L C -1.142 175.775 176.870 0.078 0.000 1.106 71 L CA 0.375 55.268 54.840 0.088 0.000 0.856 71 L CB -0.242 41.870 42.059 0.088 0.000 1.186 71 L HN 0.433 nan 8.230 nan 0.000 0.453 72 Y N 5.522 125.813 120.300 -0.014 0.000 2.341 72 Y HA 0.604 5.174 4.550 0.035 0.000 0.337 72 Y C -0.946 174.944 175.900 -0.016 0.000 1.014 72 Y CA -0.732 57.359 58.100 -0.015 0.000 1.111 72 Y CB 1.220 39.684 38.460 0.006 0.000 1.194 72 Y HN 0.538 nan 8.280 nan 0.000 0.462 73 L N 7.384 128.147 121.223 -0.767 0.000 2.318 73 L HA 0.319 4.680 4.340 0.036 0.000 0.277 73 L C -0.625 175.951 176.870 -0.491 0.000 1.008 73 L CA -1.009 53.559 54.840 -0.452 0.000 0.846 73 L CB 0.602 42.383 42.059 -0.463 0.000 1.220 73 L HN 0.741 nan 8.230 nan 0.000 0.423 74 H N 0.970 119.960 119.070 -0.134 0.000 2.629 74 H HA 0.570 5.148 4.556 0.036 0.000 0.357 74 H C 0.508 175.638 175.328 -0.330 0.000 1.121 74 H CA -0.242 55.573 56.048 -0.388 0.000 1.406 74 H CB 0.797 30.128 29.762 -0.719 0.000 1.456 74 H HN 0.544 nan 8.280 nan 0.000 0.579 75 G N -0.308 108.379 108.800 -0.187 0.000 2.553 75 G HA2 0.416 4.398 3.960 0.036 0.000 0.278 75 G HA3 0.416 4.398 3.960 0.036 0.000 0.278 75 G C 0.606 175.586 174.900 0.134 0.000 1.349 75 G CA -0.755 44.349 45.100 0.007 0.000 1.037 75 G HN 1.566 nan 8.290 nan 0.000 0.508 76 G N -3.038 105.843 108.800 0.136 0.000 2.174 76 G HA2 0.369 4.351 3.960 0.036 0.000 0.140 76 G HA3 0.369 4.351 3.960 0.036 0.000 0.140 76 G C 1.165 176.129 174.900 0.107 0.000 1.031 76 G CA 0.737 45.922 45.100 0.141 0.000 0.728 76 G HN 2.393 nan 8.290 nan 0.000 0.496 77 G N -0.504 108.364 108.800 0.114 0.000 2.166 77 G HA2 -0.201 3.780 3.960 0.036 0.000 0.260 77 G HA3 -0.201 3.780 3.960 0.036 0.000 0.260 77 G C 0.823 175.917 174.900 0.323 0.000 0.986 77 G CA 1.311 46.581 45.100 0.282 0.000 0.683 77 G HN 1.971 nan 8.290 nan 0.000 0.527 78 Y N -4.061 116.274 120.300 0.058 0.000 4.907 78 Y HA -0.352 4.219 4.550 0.035 0.000 0.246 78 Y C 2.091 178.021 175.900 0.050 0.000 0.968 78 Y CA 2.105 60.149 58.100 -0.092 0.000 1.961 78 Y CB -1.846 36.167 38.460 -0.744 0.000 1.487 78 Y HN 1.270 nan 8.280 nan 0.000 0.575 79 V N -3.456 116.575 119.914 0.195 0.000 3.426 79 V HA 0.419 4.561 4.120 0.036 0.000 0.271 79 V C 0.535 176.695 176.094 0.111 0.000 1.530 79 V CA 0.790 63.190 62.300 0.167 0.000 1.021 79 V CB 0.666 32.592 31.823 0.171 0.000 0.824 79 V HN 0.281 nan 8.190 nan 0.000 0.432 80 M N -0.448 119.211 119.600 0.099 0.000 3.223 80 M HA 0.934 5.436 4.480 0.036 0.000 0.282 80 M C 0.198 176.558 176.300 0.100 0.000 1.346 80 M CA -0.174 55.168 55.300 0.071 0.000 0.789 80 M CB 1.400 34.035 32.600 0.058 0.000 1.724 80 M HN 0.941 nan 8.290 nan 0.000 0.447 81 G N 0.721 109.538 108.800 0.028 0.000 2.699 81 G HA2 0.315 4.296 3.960 0.036 0.000 0.686 81 G HA3 0.315 4.296 3.960 0.036 0.000 0.686 81 G C -0.717 173.888 174.900 -0.491 0.000 1.301 81 G CA -0.122 44.910 45.100 -0.114 0.000 0.816 81 G HN 2.221 nan 8.290 nan 0.000 0.595 82 S N -1.124 114.065 115.700 -0.853 0.000 2.643 82 S HA 0.599 5.091 4.470 0.036 0.000 0.266 82 S C 1.052 175.358 174.600 -0.489 0.000 1.130 82 S CA -0.047 57.777 58.200 -0.627 0.000 0.817 82 S CB 0.555 63.593 63.200 -0.270 0.000 1.107 82 S HN 1.343 nan 8.310 nan 0.000 0.471 83 I N 1.350 121.756 120.570 -0.274 0.000 2.151 83 I HA -0.227 3.965 4.170 0.036 0.000 0.243 83 I C 2.686 178.747 176.117 -0.092 0.000 1.080 83 I CA 2.277 63.494 61.300 -0.138 0.000 1.339 83 I CB -0.661 37.283 38.000 -0.093 0.000 1.039 83 I HN 0.848 nan 8.210 nan 0.000 0.409 84 N N 0.509 119.151 118.700 -0.097 0.000 2.120 84 N HA -0.205 4.557 4.740 0.036 0.000 0.188 84 N C 1.822 177.294 175.510 -0.063 0.000 1.024 84 N CA 2.317 55.328 53.050 -0.066 0.000 0.852 84 N CB -0.190 38.260 38.487 -0.063 0.000 1.003 84 N HN 0.454 nan 8.380 nan 0.000 0.424 85 T N -3.601 110.910 114.554 -0.071 0.000 2.867 85 T HA -0.109 4.263 4.350 0.036 0.000 0.268 85 T C 1.141 175.786 174.700 -0.092 0.000 1.057 85 T CA 1.437 63.497 62.100 -0.066 0.000 1.136 85 T CB -0.447 68.427 68.868 0.010 0.000 0.874 85 T HN 0.321 nan 8.240 nan 0.000 0.466 86 H N -0.526 118.462 119.070 -0.137 0.000 2.755 86 H HA 0.465 5.042 4.556 0.035 0.000 0.273 86 H C 2.085 177.348 175.328 -0.108 0.000 1.055 86 H CA -0.389 55.599 56.048 -0.099 0.000 1.191 86 H CB 0.158 29.905 29.762 -0.026 0.000 1.536 86 H HN 0.236 nan 8.280 nan 0.000 0.529 87 R N 0.035 120.537 120.500 0.003 0.000 2.105 87 R HA -0.163 4.199 4.340 0.036 0.000 0.239 87 R C 2.148 178.440 176.300 -0.014 0.000 1.135 87 R CA 1.581 57.673 56.100 -0.012 0.000 0.967 87 R CB -0.008 30.289 30.300 -0.004 0.000 0.861 87 R HN 0.236 nan 8.270 nan 0.000 0.442 88 S N 0.413 116.122 115.700 0.015 0.000 2.349 88 S HA -0.228 4.263 4.470 0.036 0.000 0.216 88 S C 2.016 176.668 174.600 0.086 0.000 1.033 88 S CA 1.613 59.864 58.200 0.085 0.000 1.021 88 S CB -0.291 63.010 63.200 0.167 0.000 0.968 88 S HN 0.473 nan 8.310 nan 0.000 0.426 89 M N 0.769 120.417 119.600 0.080 0.000 2.144 89 M HA -0.111 4.391 4.480 0.036 0.000 0.260 89 M C 1.900 178.078 176.300 -0.203 0.000 1.067 89 M CA 1.777 57.061 55.300 -0.027 0.000 1.095 89 M CB -0.270 32.281 32.600 -0.082 0.000 1.365 89 M HN 0.346 nan 8.290 nan 0.000 0.406 90 V N -0.189 119.572 119.914 -0.254 0.000 2.591 90 V HA -0.114 4.028 4.120 0.036 0.000 0.249 90 V C 2.557 178.544 176.094 -0.178 0.000 1.053 90 V CA 1.733 63.819 62.300 -0.357 0.000 1.068 90 V CB -1.399 30.160 31.823 -0.441 0.000 0.689 90 V HN 0.702 nan 8.190 nan 0.000 0.462 91 G N 0.055 108.788 108.800 -0.111 0.000 2.476 91 G HA2 -0.263 3.719 3.960 0.036 0.000 0.218 91 G HA3 -0.263 3.719 3.960 0.036 0.000 0.218 91 G C 1.442 176.287 174.900 -0.091 0.000 1.164 91 G CA 0.885 45.947 45.100 -0.063 0.000 0.768 91 G HN 0.482 nan 8.290 nan 0.000 0.560 92 E N 0.224 120.321 120.200 -0.171 0.000 2.208 92 E HA 0.042 4.414 4.350 0.036 0.000 0.193 92 E C 2.566 179.081 176.600 -0.140 0.000 0.988 92 E CA 0.225 56.495 56.400 -0.217 0.000 0.828 92 E CB -0.083 29.324 29.700 -0.489 0.000 0.763 92 E HN 0.567 nan 8.360 nan 0.000 0.478 93 I N 0.411 120.902 120.570 -0.133 0.000 2.406 93 I HA -0.184 4.008 4.170 0.036 0.000 0.249 93 I C 2.528 178.644 176.117 -0.003 0.000 1.122 93 I CA 0.649 61.907 61.300 -0.069 0.000 1.431 93 I CB -0.181 37.758 38.000 -0.101 0.000 1.087 93 I HN 0.011 nan 8.210 nan 0.000 0.424 94 S N 1.001 116.697 115.700 -0.007 0.000 2.356 94 S HA -0.248 4.244 4.470 0.036 0.000 0.223 94 S C 2.272 176.897 174.600 0.043 0.000 1.032 94 S CA 1.526 59.755 58.200 0.047 0.000 1.005 94 S CB -0.238 62.991 63.200 0.048 0.000 0.867 94 S HN 0.295 nan 8.310 nan 0.000 0.449 95 R N 0.434 120.937 120.500 0.006 0.000 2.115 95 R HA -0.152 4.209 4.340 0.036 0.000 0.239 95 R C 2.422 178.740 176.300 0.029 0.000 1.133 95 R CA 1.824 57.929 56.100 0.008 0.000 0.935 95 R CB -0.818 29.470 30.300 -0.021 0.000 0.853 95 R HN 0.498 nan 8.270 nan 0.000 0.433 96 A N -0.205 122.629 122.820 0.024 0.000 1.968 96 A HA -0.109 4.233 4.320 0.036 0.000 0.217 96 A C 2.013 179.648 177.584 0.084 0.000 1.169 96 A CA 1.700 53.765 52.037 0.046 0.000 0.638 96 A CB -0.311 18.710 19.000 0.034 0.000 0.812 96 A HN 0.588 nan 8.150 nan 0.000 0.446 97 S N -1.443 114.322 115.700 0.109 0.000 2.575 97 S HA 0.091 4.583 4.470 0.036 0.000 0.215 97 S C 0.614 175.363 174.600 0.247 0.000 0.966 97 S CA 0.598 58.912 58.200 0.190 0.000 0.911 97 S CB -0.369 62.956 63.200 0.208 0.000 0.780 97 S HN 0.576 nan 8.310 nan 0.000 0.514 98 Q N 0.084 119.973 119.800 0.149 0.000 2.457 98 Q HA -0.200 4.162 4.340 0.036 0.000 0.283 98 Q C 0.012 176.075 176.000 0.105 0.000 1.234 98 Q CA 0.667 56.534 55.803 0.105 0.000 0.877 98 Q CB -2.403 26.387 28.738 0.086 0.000 1.250 98 Q HN 0.813 nan 8.270 nan 0.000 0.481 99 A N -0.336 122.580 122.820 0.161 0.000 2.371 99 A HA 0.839 5.181 4.320 0.036 0.000 0.311 99 A C -0.095 177.576 177.584 0.144 0.000 1.068 99 A CA -0.035 52.086 52.037 0.140 0.000 0.744 99 A CB 1.441 20.643 19.000 0.337 0.000 1.239 99 A HN 0.486 nan 8.150 nan 0.000 0.435 100 A N 0.997 123.882 122.820 0.107 0.000 2.445 100 A HA 0.606 4.947 4.320 0.036 0.000 0.242 100 A C 0.574 178.341 177.584 0.305 0.000 1.075 100 A CA 0.438 52.575 52.037 0.167 0.000 0.777 100 A CB 0.075 19.116 19.000 0.069 0.000 1.013 100 A HN 2.235 nan 8.150 nan 0.000 0.493 101 A N 2.321 125.333 122.820 0.319 0.000 2.304 101 A HA 0.587 4.929 4.320 0.036 0.000 0.323 101 A C -0.299 177.440 177.584 0.259 0.000 1.195 101 A CA -0.533 51.669 52.037 0.276 0.000 0.826 101 A CB 0.651 19.737 19.000 0.143 0.000 1.184 101 A HN 0.964 nan 8.150 nan 0.000 0.496 102 L N 3.980 125.232 121.223 0.048 0.000 2.295 102 L HA 0.346 4.708 4.340 0.036 0.000 0.288 102 L C -1.136 175.672 176.870 -0.103 0.000 1.079 102 L CA -0.434 54.209 54.840 -0.329 0.000 0.830 102 L CB 0.691 42.384 42.059 -0.610 0.000 1.200 102 L HN 0.727 nan 8.230 nan 0.000 0.438 103 L N 6.953 128.126 121.223 -0.083 0.000 2.272 103 L HA 0.350 4.711 4.340 0.036 0.000 0.284 103 L C -0.705 176.156 176.870 -0.016 0.000 1.045 103 L CA -0.010 54.850 54.840 0.034 0.000 0.842 103 L CB 1.016 43.100 42.059 0.043 0.000 1.224 103 L HN 0.497 nan 8.230 nan 0.000 0.430 104 L N 4.029 125.271 121.223 0.032 0.000 2.305 104 L HA 0.250 4.612 4.340 0.036 0.000 0.281 104 L C -0.325 176.586 176.870 0.068 0.000 1.085 104 L CA -0.213 54.629 54.840 0.004 0.000 0.813 104 L CB 1.315 43.394 42.059 0.034 0.000 1.157 104 L HN 0.682 nan 8.230 nan 0.000 0.436 105 D N 4.459 124.842 120.400 -0.028 0.000 2.631 105 D HA 0.127 4.789 4.640 0.036 0.000 0.227 105 D C -0.230 176.025 176.300 -0.075 0.000 1.146 105 D CA -0.351 53.604 54.000 -0.074 0.000 1.009 105 D CB -0.127 40.611 40.800 -0.103 0.000 1.057 105 D HN 0.284 nan 8.370 nan 0.000 0.509 106 Y N -0.137 120.167 120.300 0.006 0.000 2.299 106 Y HA 0.435 5.007 4.550 0.037 0.000 0.335 106 Y C 0.598 176.493 175.900 -0.008 0.000 1.287 106 Y CA -1.210 56.864 58.100 -0.043 0.000 1.424 106 Y CB 0.481 38.894 38.460 -0.078 0.000 1.326 106 Y HN -0.081 nan 8.280 nan 0.000 0.567 107 R N 1.784 122.408 120.500 0.206 0.000 2.491 107 R HA 0.363 4.724 4.340 0.036 0.000 0.283 107 R C -0.913 175.565 176.300 0.296 0.000 1.072 107 R CA -0.231 55.931 56.100 0.102 0.000 1.048 107 R CB 0.277 30.518 30.300 -0.099 0.000 0.983 107 R HN 0.693 nan 8.270 nan 0.000 0.450 108 L N 2.190 123.578 121.223 0.275 0.000 2.331 108 L HA 0.502 4.864 4.340 0.036 0.000 0.275 108 L C 0.344 177.395 176.870 0.301 0.000 1.022 108 L CA -0.866 54.135 54.840 0.268 0.000 0.812 108 L CB 1.837 43.977 42.059 0.135 0.000 1.257 108 L HN 0.686 nan 8.230 nan 0.000 0.435 109 A N 3.636 126.646 122.820 0.316 0.000 2.313 109 A HA 0.441 4.783 4.320 0.036 0.000 0.261 109 A C -1.740 175.942 177.584 0.164 0.000 1.090 109 A CA -1.095 51.095 52.037 0.256 0.000 0.807 109 A CB -0.116 19.109 19.000 0.375 0.000 1.055 109 A HN 0.630 nan 8.150 nan 0.000 0.492 110 P HA -0.005 nan 4.420 nan 0.000 0.245 110 P C 0.247 177.542 177.300 -0.009 0.000 1.212 110 P CA 0.736 63.880 63.100 0.073 0.000 0.774 110 P CB 0.296 32.027 31.700 0.052 0.000 0.999 111 E N -0.458 119.693 120.200 -0.081 0.000 2.107 111 E HA -0.089 4.282 4.350 0.036 0.000 0.191 111 E C 0.581 176.855 176.600 -0.542 0.000 0.982 111 E CA 1.087 57.290 56.400 -0.329 0.000 0.809 111 E CB -0.378 29.057 29.700 -0.442 0.000 0.756 111 E HN 0.510 nan 8.360 nan 0.000 0.459 112 H N -0.164 118.958 119.070 0.087 0.000 2.675 112 H HA 0.323 4.900 4.556 0.036 0.000 0.258 112 H C -2.409 172.994 175.328 0.125 0.000 1.271 112 H CA -2.274 53.824 56.048 0.084 0.000 1.462 112 H CB 0.663 30.477 29.762 0.087 0.000 1.467 112 H HN 0.042 nan 8.280 nan 0.000 0.501 113 P HA 0.006 nan 4.420 nan 0.000 0.277 113 P C 0.288 177.578 177.300 -0.016 0.000 1.276 113 P CA -0.616 62.542 63.100 0.097 0.000 0.788 113 P CB 0.653 32.361 31.700 0.014 0.000 1.114 114 F N 2.439 122.059 119.950 -0.551 0.000 2.629 114 F HA 0.114 4.663 4.527 0.036 0.000 0.377 114 F C -1.552 174.035 175.800 -0.355 0.000 1.101 114 F CA -1.026 56.527 58.000 -0.746 0.000 1.301 114 F CB 0.011 38.110 39.000 -1.503 0.000 1.062 114 F HN 0.249 nan 8.300 nan 0.000 0.583 115 P HA 0.219 nan 4.420 nan 0.000 0.254 115 P C 0.409 177.490 177.300 -0.365 0.000 1.620 115 P CA 0.471 62.872 63.100 -1.165 0.000 1.050 115 P CB 0.283 31.252 31.700 -1.219 0.000 1.539 116 A N 1.589 124.319 122.820 -0.150 0.000 1.892 116 A HA -0.147 4.195 4.320 0.036 0.000 0.218 116 A C 2.335 179.953 177.584 0.056 0.000 1.188 116 A CA 2.219 54.255 52.037 -0.001 0.000 0.631 116 A CB -1.363 17.704 19.000 0.111 0.000 0.822 116 A HN 0.299 nan 8.150 nan 0.000 0.447 117 A N -0.737 122.189 122.820 0.177 0.000 1.972 117 A HA 0.068 4.410 4.320 0.036 0.000 0.219 117 A C 2.180 179.709 177.584 -0.091 0.000 1.169 117 A CA 1.743 53.828 52.037 0.080 0.000 0.635 117 A CB -0.754 18.323 19.000 0.129 0.000 0.810 117 A HN 0.473 nan 8.150 nan 0.000 0.446 118 V N -0.166 119.727 119.914 -0.035 0.000 2.323 118 V HA -0.230 3.911 4.120 0.036 0.000 0.244 118 V C 2.250 178.270 176.094 -0.123 0.000 1.041 118 V CA 2.006 64.246 62.300 -0.101 0.000 1.025 118 V CB -1.057 30.708 31.823 -0.096 0.000 0.656 118 V HN 0.603 nan 8.190 nan 0.000 0.451 119 E N 0.436 120.571 120.200 -0.109 0.000 2.085 119 E HA -0.257 4.115 4.350 0.036 0.000 0.194 119 E C 1.960 178.526 176.600 -0.057 0.000 0.994 119 E CA 1.657 58.007 56.400 -0.083 0.000 0.801 119 E CB -0.208 29.445 29.700 -0.077 0.000 0.743 119 E HN 0.599 nan 8.360 nan 0.000 0.453 120 D N -0.311 120.058 120.400 -0.050 0.000 2.117 120 D HA -0.088 4.574 4.640 0.036 0.000 0.198 120 D C 1.992 178.265 176.300 -0.045 0.000 0.982 120 D CA 1.292 55.272 54.000 -0.033 0.000 0.828 120 D CB -0.644 40.167 40.800 0.018 0.000 0.967 120 D HN 0.261 nan 8.370 nan 0.000 0.464 121 G N 0.707 109.450 108.800 -0.095 0.000 2.421 121 G HA2 -0.204 3.778 3.960 0.036 0.000 0.216 121 G HA3 -0.204 3.778 3.960 0.036 0.000 0.216 121 G C 1.849 176.732 174.900 -0.028 0.000 1.171 121 G CA 0.902 45.941 45.100 -0.102 0.000 0.775 121 G HN 0.233 nan 8.290 nan 0.000 0.543 122 V N 1.578 121.468 119.914 -0.040 0.000 2.332 122 V HA -0.156 3.986 4.120 0.036 0.000 0.248 122 V C 3.297 179.445 176.094 0.090 0.000 1.055 122 V CA 2.121 64.436 62.300 0.026 0.000 1.038 122 V CB -0.890 30.918 31.823 -0.026 0.000 0.651 122 V HN 0.478 nan 8.190 nan 0.000 0.450 123 A N -0.219 122.629 122.820 0.047 0.000 1.929 123 A HA 0.044 4.386 4.320 0.036 0.000 0.216 123 A C 2.402 180.057 177.584 0.118 0.000 1.176 123 A CA 1.662 53.741 52.037 0.069 0.000 0.628 123 A CB -0.643 18.374 19.000 0.028 0.000 0.816 123 A HN 0.550 nan 8.150 nan 0.000 0.444 124 A N -1.365 121.503 122.820 0.081 0.000 1.933 124 A HA -0.102 4.240 4.320 0.036 0.000 0.218 124 A C 2.109 179.839 177.584 0.244 0.000 1.175 124 A CA 1.655 53.752 52.037 0.100 0.000 0.628 124 A CB -0.757 18.238 19.000 -0.008 0.000 0.814 124 A HN 0.658 nan 8.150 nan 0.000 0.444 125 Y N 0.291 120.637 120.300 0.077 0.000 2.114 125 Y HA -0.178 4.396 4.550 0.039 0.000 0.284 125 Y C 2.518 178.496 175.900 0.130 0.000 1.143 125 Y CA 1.961 60.114 58.100 0.088 0.000 1.135 125 Y CB -0.514 37.967 38.460 0.035 0.000 0.980 125 Y HN 0.249 nan 8.280 nan 0.000 0.499 126 R N -1.114 119.423 120.500 0.063 0.000 2.113 126 R HA -0.288 4.074 4.340 0.036 0.000 0.244 126 R C 2.163 178.495 176.300 0.053 0.000 1.142 126 R CA 2.105 58.203 56.100 -0.004 0.000 0.953 126 R CB -1.053 29.286 30.300 0.064 0.000 0.860 126 R HN 0.590 nan 8.270 nan 0.000 0.438 127 W N 1.226 122.512 121.300 -0.023 0.000 2.317 127 W HA -0.251 4.430 4.660 0.035 0.000 0.318 127 W C 1.745 178.299 176.519 0.059 0.000 1.227 127 W CA 1.704 59.057 57.345 0.014 0.000 1.269 127 W CB -0.582 28.885 29.460 0.011 0.000 1.155 127 W HN 0.035 nan 8.180 nan 0.000 0.484 128 L N 0.122 121.489 121.223 0.240 0.000 2.021 128 L HA -0.321 4.040 4.340 0.036 0.000 0.215 128 L C 2.570 179.477 176.870 0.062 0.000 1.074 128 L CA 1.811 56.728 54.840 0.129 0.000 0.760 128 L CB -1.138 41.000 42.059 0.132 0.000 0.889 128 L HN 0.102 nan 8.230 nan 0.000 0.433 129 L N -0.757 120.404 121.223 -0.103 0.000 2.083 129 L HA -0.232 4.130 4.340 0.036 0.000 0.209 129 L C 2.149 178.958 176.870 -0.102 0.000 1.083 129 L CA 1.047 55.818 54.840 -0.115 0.000 0.752 129 L CB -0.687 41.240 42.059 -0.220 0.000 0.899 129 L HN 0.272 nan 8.230 nan 0.000 0.433 130 D N -0.557 119.759 120.400 -0.141 0.000 2.219 130 D HA -0.149 4.513 4.640 0.036 0.000 0.205 130 D C 2.257 178.416 176.300 -0.235 0.000 0.970 130 D CA 0.773 54.671 54.000 -0.171 0.000 0.851 130 D CB -0.138 40.563 40.800 -0.165 0.000 0.943 130 D HN 0.298 nan 8.370 nan 0.000 0.488 131 Q N -0.370 119.237 119.800 -0.323 0.000 2.436 131 Q HA 0.076 4.438 4.340 0.036 0.000 0.209 131 Q C 1.495 177.330 176.000 -0.276 0.000 0.965 131 Q CA 0.950 56.561 55.803 -0.319 0.000 0.910 131 Q CB 0.049 28.599 28.738 -0.313 0.000 0.980 131 Q HN 0.389 nan 8.270 nan 0.000 0.491 132 G N 0.195 108.880 108.800 -0.192 0.000 2.141 132 G HA2 -0.241 3.741 3.960 0.036 0.000 0.231 132 G HA3 -0.241 3.741 3.960 0.036 0.000 0.231 132 G C -0.277 174.488 174.900 -0.225 0.000 0.984 132 G CA -0.410 44.570 45.100 -0.200 0.000 0.660 132 G HN 0.257 nan 8.290 nan 0.000 0.525 133 F N 2.390 122.301 119.950 -0.065 0.000 2.543 133 F HA 0.325 4.874 4.527 0.037 0.000 0.375 133 F C 1.460 177.255 175.800 -0.009 0.000 1.075 133 F CA 0.066 58.067 58.000 0.001 0.000 1.225 133 F CB 0.683 39.714 39.000 0.052 0.000 1.099 133 F HN -0.072 nan 8.300 nan 0.000 0.561 134 K N 5.542 126.030 120.400 0.147 0.000 2.270 134 K HA 0.144 4.485 4.320 0.036 0.000 0.276 134 K C -1.891 174.741 176.600 0.053 0.000 1.023 134 K CA -1.488 54.797 56.287 -0.004 0.000 0.955 134 K CB 0.548 32.926 32.500 -0.204 0.000 0.975 134 K HN 0.225 nan 8.250 nan 0.000 0.471 135 P HA -0.267 nan 4.420 nan 0.000 0.216 135 P C 1.245 178.651 177.300 0.175 0.000 1.154 135 P CA 1.551 64.743 63.100 0.152 0.000 0.865 135 P CB 0.112 31.883 31.700 0.118 0.000 0.789 136 Q N -1.150 118.672 119.800 0.038 0.000 2.500 136 Q HA -0.163 4.199 4.340 0.036 0.000 0.213 136 Q C 0.766 176.901 176.000 0.224 0.000 0.974 136 Q CA 1.470 57.320 55.803 0.078 0.000 0.918 136 Q CB -1.070 27.633 28.738 -0.060 0.000 0.980 136 Q HN 0.520 nan 8.270 nan 0.000 0.505 137 H N -0.484 118.701 119.070 0.192 0.000 2.594 137 H HA 0.404 4.981 4.556 0.035 0.000 0.279 137 H C -0.069 175.364 175.328 0.176 0.000 1.042 137 H CA -0.548 55.472 56.048 -0.046 0.000 1.177 137 H CB 0.779 30.485 29.762 -0.094 0.000 1.524 137 H HN 0.035 nan 8.280 nan 0.000 0.537 138 L N 0.175 121.761 121.223 0.604 0.000 2.322 138 L HA 0.491 4.853 4.340 0.036 0.000 0.269 138 L C -0.047 177.195 176.870 0.619 0.000 1.012 138 L CA -0.683 54.501 54.840 0.573 0.000 0.815 138 L CB 2.113 44.440 42.059 0.446 0.000 1.295 138 L HN -0.029 nan 8.230 nan 0.000 0.438 139 S N 1.289 117.263 115.700 0.458 0.000 2.564 139 S HA 0.739 5.230 4.470 0.036 0.000 0.274 139 S C -1.217 173.459 174.600 0.128 0.000 1.124 139 S CA -0.536 57.782 58.200 0.197 0.000 0.869 139 S CB 1.405 64.631 63.200 0.042 0.000 1.105 139 S HN 0.413 nan 8.310 nan 0.000 0.472 140 I N 2.434 123.014 120.570 0.016 0.000 2.466 140 I HA 0.554 4.745 4.170 0.036 0.000 0.289 140 I C -0.353 175.716 176.117 -0.081 0.000 1.026 140 I CA -0.534 60.737 61.300 -0.049 0.000 1.078 140 I CB 2.001 39.910 38.000 -0.151 0.000 1.249 140 I HN 0.509 nan 8.210 nan 0.000 0.429 141 S N 3.524 119.158 115.700 -0.109 0.000 2.569 141 S HA 0.968 5.460 4.470 0.036 0.000 0.280 141 S C -0.751 173.494 174.600 -0.592 0.000 1.111 141 S CA -0.404 57.693 58.200 -0.171 0.000 0.887 141 S CB 2.242 65.476 63.200 0.058 0.000 1.095 141 S HN 0.982 nan 8.310 nan 0.000 0.476 142 G N 1.889 110.348 108.800 -0.568 0.000 2.579 142 G HA2 0.476 4.458 3.960 0.036 0.000 0.292 142 G HA3 0.476 4.458 3.960 0.036 0.000 0.292 142 G C -2.413 172.276 174.900 -0.352 0.000 1.484 142 G CA -0.659 43.986 45.100 -0.758 0.000 0.813 142 G HN 0.771 nan 8.290 nan 0.000 0.515 143 D N -0.217 120.040 120.400 -0.239 0.000 2.498 143 D HA 0.677 5.339 4.640 0.036 0.000 0.247 143 D C 0.576 176.832 176.300 -0.073 0.000 1.070 143 D CA 0.210 54.138 54.000 -0.120 0.000 0.842 143 D CB 1.987 42.785 40.800 -0.004 0.000 1.361 143 D HN 0.904 nan 8.370 nan 0.000 0.484 144 S N 1.420 117.103 115.700 -0.028 0.000 4.069 144 S HA -0.368 4.124 4.470 0.036 0.000 0.626 144 S C 1.723 176.417 174.600 0.157 0.000 2.000 144 S CA 1.972 60.266 58.200 0.157 0.000 4.174 144 S CB -1.628 61.697 63.200 0.208 0.000 0.210 144 S HN 1.249 nan 8.310 nan 0.000 0.602 145 A N 0.937 123.836 122.820 0.132 0.000 1.948 145 A HA 0.062 4.404 4.320 0.036 0.000 0.220 145 A C 2.540 179.869 177.584 -0.425 0.000 1.177 145 A CA 2.763 54.711 52.037 -0.148 0.000 0.636 145 A CB -1.669 17.007 19.000 -0.540 0.000 0.815 145 A HN 1.736 nan 8.150 nan 0.000 0.449 146 G N -0.844 107.755 108.800 -0.334 0.000 2.422 146 G HA2 0.052 4.033 3.960 0.036 0.000 0.218 146 G HA3 0.052 4.033 3.960 0.036 0.000 0.218 146 G C 1.464 176.178 174.900 -0.311 0.000 1.146 146 G CA 1.186 46.053 45.100 -0.389 0.000 0.769 146 G HN 0.720 nan 8.290 nan 0.000 0.547 147 G N 0.671 109.354 108.800 -0.195 0.000 2.422 147 G HA2 0.118 4.099 3.960 0.036 0.000 0.218 147 G HA3 0.118 4.099 3.960 0.036 0.000 0.218 147 G C 1.707 176.559 174.900 -0.080 0.000 1.140 147 G CA 1.263 46.278 45.100 -0.142 0.000 0.775 147 G HN 0.542 nan 8.290 nan 0.000 0.545 148 G N 0.911 109.697 108.800 -0.023 0.000 2.433 148 G HA2 -0.188 3.794 3.960 0.036 0.000 0.216 148 G HA3 -0.188 3.794 3.960 0.036 0.000 0.216 148 G C 1.717 176.612 174.900 -0.008 0.000 1.186 148 G CA 0.665 45.776 45.100 0.020 0.000 0.779 148 G HN 0.367 nan 8.290 nan 0.000 0.543 149 L N 0.462 121.649 121.223 -0.061 0.000 2.081 149 L HA -0.138 4.224 4.340 0.036 0.000 0.212 149 L C 3.034 179.806 176.870 -0.163 0.000 1.080 149 L CA 1.049 55.824 54.840 -0.109 0.000 0.754 149 L CB -0.302 41.563 42.059 -0.324 0.000 0.893 149 L HN 0.139 nan 8.230 nan 0.000 0.433 150 V N -0.080 119.717 119.914 -0.196 0.000 2.278 150 V HA -0.360 3.782 4.120 0.036 0.000 0.251 150 V C 2.456 178.465 176.094 -0.142 0.000 1.062 150 V CA 1.641 63.826 62.300 -0.192 0.000 1.038 150 V CB -0.461 31.247 31.823 -0.192 0.000 0.646 150 V HN 0.357 nan 8.190 nan 0.000 0.447 151 L N -0.396 120.772 121.223 -0.091 0.000 2.109 151 L HA -0.016 4.345 4.340 0.036 0.000 0.207 151 L C 2.659 179.506 176.870 -0.037 0.000 1.086 151 L CA 2.270 57.078 54.840 -0.053 0.000 0.760 151 L CB -1.894 40.155 42.059 -0.017 0.000 0.910 151 L HN 0.373 nan 8.230 nan 0.000 0.437 152 A N -0.377 122.430 122.820 -0.022 0.000 1.877 152 A HA -0.145 4.197 4.320 0.036 0.000 0.216 152 A C 2.445 179.934 177.584 -0.158 0.000 1.186 152 A CA 1.739 53.772 52.037 -0.007 0.000 0.620 152 A CB -0.815 18.226 19.000 0.068 0.000 0.822 152 A HN 0.190 nan 8.150 nan 0.000 0.443 153 V N 0.243 120.057 119.914 -0.167 0.000 2.282 153 V HA -0.325 3.817 4.120 0.036 0.000 0.249 153 V C 2.590 178.562 176.094 -0.203 0.000 1.057 153 V CA 2.229 64.407 62.300 -0.203 0.000 1.032 153 V CB -0.864 30.837 31.823 -0.203 0.000 0.645 153 V HN 0.577 nan 8.190 nan 0.000 0.447 154 L N -0.763 120.354 121.223 -0.177 0.000 2.046 154 L HA -0.143 4.218 4.340 0.036 0.000 0.208 154 L C 2.433 179.249 176.870 -0.089 0.000 1.077 154 L CA 1.119 55.867 54.840 -0.153 0.000 0.747 154 L CB -0.616 41.372 42.059 -0.119 0.000 0.896 154 L HN 0.196 nan 8.230 nan 0.000 0.432 155 V N -1.092 118.785 119.914 -0.062 0.000 2.270 155 V HA -0.283 3.858 4.120 0.036 0.000 0.245 155 V C 2.682 178.763 176.094 -0.022 0.000 1.043 155 V CA 2.022 64.336 62.300 0.023 0.000 1.014 155 V CB -0.410 31.502 31.823 0.150 0.000 0.645 155 V HN 0.492 nan 8.190 nan 0.000 0.447 156 S N 0.067 115.580 115.700 -0.312 0.000 2.356 156 S HA -0.210 4.281 4.470 0.036 0.000 0.223 156 S C 2.152 176.665 174.600 -0.145 0.000 1.032 156 S CA 1.833 59.745 58.200 -0.481 0.000 1.005 156 S CB -0.433 62.225 63.200 -0.902 0.000 0.867 156 S HN 0.598 nan 8.310 nan 0.000 0.449 157 A N 2.188 124.944 122.820 -0.106 0.000 1.883 157 A HA -0.146 4.196 4.320 0.036 0.000 0.217 157 A C 2.303 179.912 177.584 0.042 0.000 1.186 157 A CA 1.781 53.823 52.037 0.008 0.000 0.624 157 A CB -0.943 18.084 19.000 0.045 0.000 0.822 157 A HN 0.628 nan 8.150 nan 0.000 0.444 158 R N -0.362 120.155 120.500 0.028 0.000 2.082 158 R HA -0.197 4.165 4.340 0.036 0.000 0.234 158 R C 1.645 177.982 176.300 0.061 0.000 1.136 158 R CA 2.051 58.180 56.100 0.049 0.000 0.935 158 R CB -0.605 29.721 30.300 0.042 0.000 0.842 158 R HN 0.506 nan 8.270 nan 0.000 0.430 159 D N 0.657 121.104 120.400 0.078 0.000 2.191 159 D HA -0.212 4.450 4.640 0.036 0.000 0.195 159 D C 1.495 177.841 176.300 0.077 0.000 1.003 159 D CA 1.420 55.479 54.000 0.098 0.000 0.867 159 D CB -0.231 40.674 40.800 0.175 0.000 0.926 159 D HN 0.499 nan 8.370 nan 0.000 0.450 160 Q N -0.773 119.066 119.800 0.064 0.000 2.365 160 Q HA 0.283 4.644 4.340 0.036 0.000 0.203 160 Q C 1.029 177.060 176.000 0.051 0.000 0.929 160 Q CA 0.403 56.239 55.803 0.055 0.000 0.948 160 Q CB 0.764 29.530 28.738 0.046 0.000 1.043 160 Q HN 0.316 nan 8.270 nan 0.000 0.505 161 G N 0.712 109.545 108.800 0.054 0.000 2.143 161 G HA2 -0.216 3.766 3.960 0.036 0.000 0.249 161 G HA3 -0.216 3.766 3.960 0.036 0.000 0.249 161 G C -0.106 174.830 174.900 0.060 0.000 0.981 161 G CA -0.363 44.767 45.100 0.050 0.000 0.665 161 G HN 0.185 nan 8.290 nan 0.000 0.528 162 L N 1.636 122.909 121.223 0.084 0.000 2.395 162 L HA 0.491 4.853 4.340 0.036 0.000 0.269 162 L C -1.139 175.818 176.870 0.144 0.000 1.133 162 L CA -2.088 52.823 54.840 0.117 0.000 0.812 162 L CB 0.386 42.557 42.059 0.187 0.000 1.125 162 L HN 0.051 nan 8.230 nan 0.000 0.452 163 P HA 0.212 nan 4.420 nan 0.000 0.277 163 P C -0.530 176.914 177.300 0.239 0.000 1.240 163 P CA -0.680 62.507 63.100 0.144 0.000 0.798 163 P CB 0.780 32.538 31.700 0.098 0.000 0.979 164 M N 2.422 122.116 119.600 0.157 0.000 2.241 164 M HA 0.275 4.776 4.480 0.036 0.000 0.335 164 M C -1.740 174.671 176.300 0.184 0.000 1.122 164 M CA -1.887 53.488 55.300 0.126 0.000 1.164 164 M CB -0.235 32.400 32.600 0.058 0.000 1.459 164 M HN 0.301 nan 8.290 nan 0.000 0.461 165 P HA 0.263 nan 4.420 nan 0.000 0.282 165 P C -0.140 177.243 177.300 0.138 0.000 1.287 165 P CA -0.229 63.004 63.100 0.222 0.000 0.792 165 P CB 0.488 32.295 31.700 0.179 0.000 1.163 166 A N -0.078 122.843 122.820 0.169 0.000 2.067 166 A HA 0.123 4.465 4.320 0.036 0.000 0.217 166 A C 1.010 178.573 177.584 -0.036 0.000 1.156 166 A CA 1.440 53.528 52.037 0.085 0.000 0.683 166 A CB -0.797 18.302 19.000 0.164 0.000 0.808 166 A HN 0.744 nan 8.150 nan 0.000 0.455 167 S N -3.192 112.483 115.700 -0.042 0.000 2.567 167 S HA 0.721 5.213 4.470 0.036 0.000 0.270 167 S C -0.870 173.740 174.600 0.016 0.000 1.152 167 S CA -0.123 58.063 58.200 -0.023 0.000 0.835 167 S CB 1.170 64.271 63.200 -0.165 0.000 1.115 167 S HN 1.544 nan 8.310 nan 0.000 0.459 168 A N 0.816 123.680 122.820 0.073 0.000 2.455 168 A HA 0.807 5.148 4.320 0.036 0.000 0.300 168 A C -1.461 176.100 177.584 -0.039 0.000 1.040 168 A CA -0.644 51.387 52.037 -0.010 0.000 0.697 168 A CB 0.859 19.829 19.000 -0.049 0.000 1.265 168 A HN 0.847 nan 8.150 nan 0.000 0.407 169 I N 3.410 123.923 120.570 -0.095 0.000 2.595 169 I HA 0.325 4.516 4.170 0.036 0.000 0.275 169 I C -2.513 173.491 176.117 -0.188 0.000 1.092 169 I CA -1.691 59.502 61.300 -0.178 0.000 1.145 169 I CB 1.767 39.652 38.000 -0.191 0.000 1.276 169 I HN 0.268 nan 8.210 nan 0.000 0.497 170 P HA 0.278 nan 4.420 nan 0.000 0.276 170 P C -0.299 176.909 177.300 -0.153 0.000 1.253 170 P CA 0.075 63.086 63.100 -0.148 0.000 0.766 170 P CB 0.528 32.176 31.700 -0.087 0.000 0.845 171 I N 2.062 122.513 120.570 -0.199 0.000 2.321 171 I HA 0.098 4.290 4.170 0.036 0.000 0.291 171 I C 0.524 176.554 176.117 -0.145 0.000 0.998 171 I CA -0.463 60.681 61.300 -0.260 0.000 1.227 171 I CB 0.515 38.206 38.000 -0.515 0.000 1.368 171 I HN 0.300 nan 8.210 nan 0.000 0.466 172 S N 5.006 120.702 115.700 -0.006 0.000 3.477 172 S HA -0.105 4.387 4.470 0.036 0.000 0.371 172 S C -2.156 172.532 174.600 0.147 0.000 0.965 172 S CA -0.243 58.018 58.200 0.102 0.000 1.239 172 S CB -1.574 61.627 63.200 0.001 0.000 0.918 172 S HN 0.519 nan 8.310 nan 0.000 0.498 173 P HA 0.147 nan 4.420 nan 0.000 0.275 173 P C -0.254 177.217 177.300 0.286 0.000 1.227 173 P CA -0.227 62.956 63.100 0.137 0.000 0.781 173 P CB 0.480 32.223 31.700 0.072 0.000 0.906 174 W N 4.497 125.851 121.300 0.090 0.000 2.360 174 W HA 0.499 5.178 4.660 0.031 0.000 0.344 174 W C -0.415 176.183 176.519 0.133 0.000 1.025 174 W CA -1.138 56.288 57.345 0.134 0.000 1.480 174 W CB -0.243 29.310 29.460 0.154 0.000 1.350 174 W HN 0.470 nan 8.180 nan 0.000 0.382 175 A N 4.238 127.212 122.820 0.256 0.000 2.574 175 A HA 0.248 4.589 4.320 0.036 0.000 0.283 175 A C -0.568 177.026 177.584 0.018 0.000 1.270 175 A CA -0.010 52.067 52.037 0.067 0.000 0.945 175 A CB -0.082 18.949 19.000 0.052 0.000 1.127 175 A HN 0.349 nan 8.150 nan 0.000 0.522 176 D N -0.446 119.980 120.400 0.044 0.000 2.333 176 D HA 0.152 4.814 4.640 0.036 0.000 0.225 176 D C 0.638 177.034 176.300 0.160 0.000 1.345 176 D CA -0.339 53.753 54.000 0.152 0.000 0.971 176 D CB 0.471 41.390 40.800 0.198 0.000 1.451 176 D HN -0.023 nan 8.370 nan 0.000 0.561 177 M N 1.483 121.071 119.600 -0.021 0.000 2.549 177 M HA -0.050 4.452 4.480 0.036 0.000 0.260 177 M C 1.825 178.202 176.300 0.128 0.000 1.076 177 M CA 0.975 56.248 55.300 -0.045 0.000 1.090 177 M CB -1.074 31.402 32.600 -0.208 0.000 1.418 177 M HN 0.543 nan 8.290 nan 0.000 0.486 178 T N -2.945 111.695 114.554 0.144 0.000 3.023 178 T HA -0.072 4.300 4.350 0.036 0.000 0.266 178 T C 1.120 175.825 174.700 0.008 0.000 1.093 178 T CA 0.489 62.634 62.100 0.075 0.000 1.129 178 T CB -0.807 68.120 68.868 0.098 0.000 0.899 178 T HN 0.487 nan 8.240 nan 0.000 0.491 179 C N 2.540 121.846 119.300 0.010 0.000 3.899 179 C HA -0.125 4.357 4.460 0.036 0.000 0.297 179 C C 1.633 176.245 174.990 -0.631 0.000 1.371 179 C CA 0.725 59.442 59.018 -0.502 0.000 2.088 179 C CB -3.273 24.096 27.740 -0.619 0.000 1.346 179 C HN 0.894 nan 8.230 nan 0.000 0.658 180 T N -4.171 110.289 114.554 -0.157 0.000 2.985 180 T HA 0.103 4.475 4.350 0.036 0.000 0.254 180 T C 0.288 175.081 174.700 0.155 0.000 1.021 180 T CA 0.124 62.220 62.100 -0.007 0.000 0.957 180 T CB 0.046 68.952 68.868 0.063 0.000 1.047 180 T HN 0.729 nan 8.240 nan 0.000 0.511 181 N N 2.079 120.994 118.700 0.358 0.000 2.416 181 N HA 0.027 4.788 4.740 0.036 0.000 0.246 181 N C 0.363 176.084 175.510 0.352 0.000 1.260 181 N CA -0.344 52.932 53.050 0.377 0.000 0.897 181 N CB 0.579 39.322 38.487 0.426 0.000 1.110 181 N HN 0.091 nan 8.380 nan 0.000 0.439 182 D N 0.231 120.740 120.400 0.182 0.000 2.190 182 D HA -0.147 4.514 4.640 0.036 0.000 0.200 182 D C 1.709 178.067 176.300 0.096 0.000 0.992 182 D CA 1.309 55.383 54.000 0.124 0.000 0.854 182 D CB -0.170 40.672 40.800 0.071 0.000 0.936 182 D HN 0.547 nan 8.370 nan 0.000 0.462 183 S N -0.455 115.262 115.700 0.028 0.000 2.555 183 S HA -0.068 4.424 4.470 0.036 0.000 0.230 183 S C 1.776 176.253 174.600 -0.205 0.000 0.978 183 S CA 0.039 58.173 58.200 -0.110 0.000 0.934 183 S CB -0.661 62.430 63.200 -0.182 0.000 0.766 183 S HN 0.131 nan 8.310 nan 0.000 0.533 184 F N 2.130 122.087 119.950 0.012 0.000 2.365 184 F HA 0.167 4.717 4.527 0.038 0.000 0.300 184 F C 2.539 178.339 175.800 -0.001 0.000 1.090 184 F CA 0.720 58.720 58.000 -0.000 0.000 1.408 184 F CB -0.087 38.917 39.000 0.006 0.000 1.060 184 F HN 0.184 nan 8.300 nan 0.000 0.534 185 K N -1.290 119.200 120.400 0.150 0.000 2.262 185 K HA 0.066 4.408 4.320 0.036 0.000 0.200 185 K C 2.047 178.668 176.600 0.035 0.000 1.058 185 K CA 0.959 57.296 56.287 0.083 0.000 0.974 185 K CB -0.603 31.943 32.500 0.078 0.000 0.910 185 K HN 0.013 nan 8.250 nan 0.000 0.484 186 T N 1.080 115.646 114.554 0.020 0.000 2.867 186 T HA -0.017 4.355 4.350 0.036 0.000 0.268 186 T C 1.342 176.029 174.700 -0.021 0.000 1.057 186 T CA 1.068 63.168 62.100 -0.000 0.000 1.136 186 T CB 0.193 69.061 68.868 -0.000 0.000 0.874 186 T HN 0.012 nan 8.240 nan 0.000 0.466 187 R N -0.142 120.332 120.500 -0.044 0.000 2.535 187 R HA 0.477 4.838 4.340 0.036 0.000 0.323 187 R C 1.861 178.128 176.300 -0.055 0.000 0.979 187 R CA 0.319 56.384 56.100 -0.058 0.000 1.120 187 R CB -0.359 29.888 30.300 -0.088 0.000 1.306 187 R HN 0.297 nan 8.270 nan 0.000 0.540 188 A N 1.298 124.097 122.820 -0.034 0.000 1.877 188 A HA -0.179 4.163 4.320 0.036 0.000 0.216 188 A C 2.064 179.638 177.584 -0.016 0.000 1.186 188 A CA 1.500 53.526 52.037 -0.018 0.000 0.620 188 A CB -0.229 18.779 19.000 0.015 0.000 0.822 188 A HN 0.305 nan 8.150 nan 0.000 0.443 189 E N -0.520 119.673 120.200 -0.012 0.000 2.077 189 E HA -0.103 4.269 4.350 0.036 0.000 0.193 189 E C 2.081 178.670 176.600 -0.019 0.000 0.989 189 E CA 0.951 57.344 56.400 -0.012 0.000 0.800 189 E CB -0.217 29.477 29.700 -0.010 0.000 0.746 189 E HN 0.575 nan 8.360 nan 0.000 0.452 190 A N 0.644 123.449 122.820 -0.024 0.000 2.119 190 A HA -0.109 4.233 4.320 0.036 0.000 0.217 190 A C 0.971 178.540 177.584 -0.026 0.000 1.153 190 A CA 0.642 52.663 52.037 -0.028 0.000 0.692 190 A CB 0.055 19.035 19.000 -0.033 0.000 0.799 190 A HN 0.120 nan 8.150 nan 0.000 0.458 191 D N 0.461 120.845 120.400 -0.027 0.000 2.468 191 D HA 0.199 4.861 4.640 0.036 0.000 0.218 191 D C -1.862 174.430 176.300 -0.012 0.000 1.155 191 D CA -1.853 52.134 54.000 -0.022 0.000 0.924 191 D CB 0.941 41.711 40.800 -0.050 0.000 1.029 191 D HN 0.188 nan 8.370 nan 0.000 0.515 192 P HA 0.015 nan 4.420 nan 0.000 0.253 192 P C 0.626 177.933 177.300 0.012 0.000 1.281 192 P CA 0.168 63.266 63.100 -0.003 0.000 0.792 192 P CB 0.401 32.093 31.700 -0.014 0.000 1.193 193 M N -1.307 118.305 119.600 0.019 0.000 2.279 193 M HA 0.180 4.681 4.480 0.036 0.000 0.278 193 M C -0.407 175.888 176.300 -0.008 0.000 1.142 193 M CA 0.570 55.902 55.300 0.054 0.000 1.119 193 M CB 1.080 33.756 32.600 0.127 0.000 1.741 193 M HN -0.381 nan 8.290 nan 0.000 0.601 194 V N 1.375 121.251 119.914 -0.063 0.000 2.501 194 V HA 0.735 4.876 4.120 0.036 0.000 0.277 194 V C -0.356 175.698 176.094 -0.068 0.000 1.004 194 V CA -1.075 61.150 62.300 -0.125 0.000 0.862 194 V CB 0.672 32.337 31.823 -0.264 0.000 1.035 194 V HN 0.263 nan 8.190 nan 0.000 0.448 195 A N 7.072 129.867 122.820 -0.043 0.000 2.322 195 A HA 0.928 5.269 4.320 0.036 0.000 0.269 195 A C -2.506 175.070 177.584 -0.014 0.000 1.094 195 A CA -1.084 50.943 52.037 -0.016 0.000 0.807 195 A CB 0.574 nan 19.000 nan 0.000 1.047 195 A HN 0.576 nan 8.150 nan 0.000 0.487 196 P HA 0.604 nan 4.420 nan 0.000 0.286 196 P C 0.965 178.261 177.300 -0.007 0.000 1.292 196 P CA 0.826 63.927 63.100 0.001 0.000 0.842 196 P CB 1.416 33.133 31.700 0.028 0.000 1.207 197 G N -0.320 108.471 108.800 -0.015 0.000 3.444 197 G HA2 -0.324 3.657 3.960 0.036 0.000 0.222 197 G HA3 -0.324 3.657 3.960 0.036 0.000 0.222 197 G C 1.400 176.300 174.900 0.001 0.000 1.358 197 G CA 0.683 45.781 45.100 -0.003 0.000 0.880 197 G HN 0.773 nan 8.290 nan 0.000 0.555 198 G N 0.496 109.292 108.800 -0.008 0.000 2.421 198 G HA2 0.071 4.052 3.960 0.036 0.000 0.216 198 G HA3 0.071 4.052 3.960 0.036 0.000 0.216 198 G C 1.829 176.711 174.900 -0.030 0.000 1.171 198 G CA 1.520 46.613 45.100 -0.012 0.000 0.775 198 G HN 1.044 nan 8.290 nan 0.000 0.543 199 I N 0.207 120.731 120.570 -0.078 0.000 2.617 199 I HA -0.033 4.159 4.170 0.036 0.000 0.256 199 I C 2.096 178.202 176.117 -0.017 0.000 1.167 199 I CA 0.581 61.775 61.300 -0.176 0.000 1.469 199 I CB 0.006 37.806 38.000 -0.334 0.000 1.098 199 I HN 0.031 nan 8.210 nan 0.000 0.436 200 N N 1.109 119.819 118.700 0.018 0.000 2.270 200 N HA -0.193 4.568 4.740 0.036 0.000 0.181 200 N C 1.743 177.318 175.510 0.108 0.000 1.016 200 N CA 0.921 54.014 53.050 0.072 0.000 0.870 200 N CB -0.033 38.462 38.487 0.013 0.000 0.979 200 N HN 0.311 nan 8.380 nan 0.000 0.431 201 K N 1.010 121.461 120.400 0.085 0.000 2.062 201 K HA 0.083 4.425 4.320 0.036 0.000 0.205 201 K C 2.055 178.744 176.600 0.148 0.000 1.051 201 K CA 0.792 57.134 56.287 0.092 0.000 0.941 201 K CB -0.036 32.502 32.500 0.063 0.000 0.719 201 K HN -0.004 nan 8.250 nan 0.000 0.440 202 M N 0.219 119.932 119.600 0.188 0.000 2.082 202 M HA -0.228 4.274 4.480 0.036 0.000 0.258 202 M C 2.277 178.818 176.300 0.402 0.000 1.071 202 M CA 2.093 57.573 55.300 0.300 0.000 1.103 202 M CB -0.563 32.234 32.600 0.330 0.000 1.307 202 M HN 0.327 nan 8.290 nan 0.000 0.409 203 A N 0.292 123.419 122.820 0.511 0.000 1.903 203 A HA -0.212 4.129 4.320 0.036 0.000 0.219 203 A C 2.352 180.050 177.584 0.189 0.000 1.191 203 A CA 2.493 54.744 52.037 0.357 0.000 0.638 203 A CB -1.252 17.953 19.000 0.341 0.000 0.823 203 A HN 0.576 nan 8.150 nan 0.000 0.451 204 A N -0.435 122.477 122.820 0.154 0.000 1.858 204 A HA -0.185 4.157 4.320 0.036 0.000 0.216 204 A C 2.223 179.865 177.584 0.095 0.000 1.190 204 A CA 1.660 53.748 52.037 0.086 0.000 0.617 204 A CB -0.526 18.515 19.000 0.067 0.000 0.827 204 A HN 0.566 nan 8.150 nan 0.000 0.443 205 R N -2.382 118.199 120.500 0.136 0.000 2.152 205 R HA -0.150 4.212 4.340 0.036 0.000 0.232 205 R C 2.088 178.510 176.300 0.203 0.000 1.117 205 R CA 1.635 57.822 56.100 0.145 0.000 0.981 205 R CB -0.393 29.998 30.300 0.150 0.000 0.870 205 R HN 0.714 nan 8.270 nan 0.000 0.451 206 Y N 0.900 121.237 120.300 0.061 0.000 2.231 206 Y HA 0.013 4.585 4.550 0.036 0.000 0.294 206 Y C 1.786 177.675 175.900 -0.019 0.000 1.120 206 Y CA 1.000 59.110 58.100 0.017 0.000 1.141 206 Y CB -0.163 38.246 38.460 -0.084 0.000 1.022 206 Y HN -0.117 nan 8.280 nan 0.000 0.523 207 L N 0.240 121.390 121.223 -0.121 0.000 2.109 207 L HA -0.171 4.191 4.340 0.036 0.000 0.207 207 L C 1.061 177.862 176.870 -0.114 0.000 1.086 207 L CA 1.404 56.086 54.840 -0.263 0.000 0.760 207 L CB -0.704 41.219 42.059 -0.227 0.000 0.910 207 L HN 0.299 nan 8.230 nan 0.000 0.437 208 N N 0.212 118.887 118.700 -0.042 0.000 2.716 208 N HA -0.231 4.531 4.740 0.036 0.000 0.250 208 N C 0.641 176.136 175.510 -0.025 0.000 1.033 208 N CA 1.028 54.068 53.050 -0.017 0.000 0.727 208 N CB -1.027 37.456 38.487 -0.007 0.000 0.950 208 N HN 0.616 nan 8.380 nan 0.000 0.541 209 G N -2.724 106.054 108.800 -0.037 0.000 2.232 209 G HA2 -0.025 3.956 3.960 0.036 0.000 0.226 209 G HA3 -0.025 3.956 3.960 0.036 0.000 0.226 209 G C 0.428 175.302 174.900 -0.043 0.000 0.996 209 G CA 0.646 45.725 45.100 -0.035 0.000 0.626 209 G HN 1.416 nan 8.290 nan 0.000 0.509 210 A N 0.454 123.243 122.820 -0.052 0.000 2.466 210 A HA 0.444 4.786 4.320 0.036 0.000 0.238 210 A C 0.567 178.083 177.584 -0.114 0.000 1.074 210 A CA 0.746 52.753 52.037 -0.051 0.000 0.774 210 A CB 0.113 19.106 19.000 -0.012 0.000 1.015 210 A HN 0.539 nan 8.150 nan 0.000 0.498 211 D N 1.483 121.835 120.400 -0.081 0.000 2.502 211 D HA 0.162 4.824 4.640 0.036 0.000 0.249 211 D C 1.287 177.463 176.300 -0.207 0.000 1.188 211 D CA 0.996 54.924 54.000 -0.120 0.000 0.890 211 D CB 0.658 41.412 40.800 -0.078 0.000 1.140 211 D HN 0.550 nan 8.370 nan 0.000 0.505 212 A N 4.898 127.592 122.820 -0.210 0.000 2.178 212 A HA -0.145 4.197 4.320 0.036 0.000 0.218 212 A C 1.653 179.086 177.584 -0.252 0.000 1.157 212 A CA 1.026 52.926 52.037 -0.229 0.000 0.689 212 A CB -0.019 18.890 19.000 -0.152 0.000 0.787 212 A HN 0.595 nan 8.150 nan 0.000 0.465 213 K N -0.554 119.651 120.400 -0.325 0.000 2.372 213 K HA 0.059 4.401 4.320 0.036 0.000 0.200 213 K C 0.063 176.513 176.600 -0.249 0.000 1.022 213 K CA -0.390 55.587 56.287 -0.517 0.000 1.125 213 K CB 0.130 32.157 32.500 -0.789 0.000 0.855 213 K HN 0.540 nan 8.250 nan 0.000 0.524 214 H N 2.661 121.570 119.070 -0.268 0.000 3.034 214 H HA 0.001 4.578 4.556 0.035 0.000 0.324 214 H C -1.903 173.357 175.328 -0.113 0.000 1.015 214 H CA -1.207 54.720 56.048 -0.202 0.000 1.429 214 H CB 1.245 30.871 29.762 -0.225 0.000 1.429 214 H HN -0.093 nan 8.280 nan 0.000 0.585 215 P HA -0.149 nan 4.420 nan 0.000 0.218 215 P C 0.858 178.407 177.300 0.415 0.000 1.148 215 P CA 1.546 64.732 63.100 0.143 0.000 0.822 215 P CB -0.085 31.581 31.700 -0.056 0.000 0.784 216 Y N -1.693 118.906 120.300 0.499 0.000 2.517 216 Y HA 0.167 4.738 4.550 0.034 0.000 0.281 216 Y C 2.363 178.380 175.900 0.194 0.000 1.125 216 Y CA 0.013 58.324 58.100 0.351 0.000 1.283 216 Y CB -0.091 38.632 38.460 0.439 0.000 1.042 216 Y HN -0.045 nan 8.280 nan 0.000 0.547 217 A N -0.579 122.251 122.820 0.016 0.000 1.924 217 A HA 0.059 4.400 4.320 0.036 0.000 0.211 217 A C 1.098 178.575 177.584 -0.179 0.000 1.198 217 A CA 0.508 52.300 52.037 -0.408 0.000 0.657 217 A CB -0.138 18.208 19.000 -1.090 0.000 0.852 217 A HN 0.097 nan 8.150 nan 0.000 0.454 218 S N 0.870 116.557 115.700 -0.022 0.000 2.269 218 S HA 0.388 4.880 4.470 0.036 0.000 0.194 218 S C -2.423 172.280 174.600 0.172 0.000 1.547 218 S CA -0.935 57.324 58.200 0.097 0.000 1.186 218 S CB 1.227 64.610 63.200 0.305 0.000 1.069 218 S HN 0.220 nan 8.310 nan 0.000 0.473 219 P HA -0.012 nan 4.420 nan 0.000 0.228 219 P C 0.884 178.184 177.300 -0.001 0.000 1.151 219 P CA 0.674 63.827 63.100 0.088 0.000 0.770 219 P CB 0.057 31.798 31.700 0.068 0.000 0.786 220 N N -0.982 117.649 118.700 -0.115 0.000 2.519 220 N HA -0.083 4.679 4.740 0.036 0.000 0.186 220 N C 0.677 175.880 175.510 -0.513 0.000 1.062 220 N CA 0.883 53.739 53.050 -0.322 0.000 0.910 220 N CB -0.694 37.546 38.487 -0.412 0.000 0.958 220 N HN 0.269 nan 8.380 nan 0.000 0.445 221 F N -0.656 119.301 119.950 0.012 0.000 2.678 221 F HA 0.442 4.996 4.527 0.045 0.000 0.305 221 F C 1.058 176.854 175.800 -0.006 0.000 1.090 221 F CA -0.562 57.436 58.000 -0.004 0.000 1.272 221 F CB 0.133 39.117 39.000 -0.026 0.000 1.060 221 F HN -0.130 nan 8.300 nan 0.000 0.576 222 A N 0.516 123.408 122.820 0.120 0.000 2.264 222 A HA 0.247 4.588 4.320 0.036 0.000 0.304 222 A C 0.021 177.647 177.584 0.069 0.000 1.100 222 A CA -0.600 51.500 52.037 0.105 0.000 0.839 222 A CB 0.204 19.288 19.000 0.140 0.000 1.121 222 A HN 0.332 nan 8.150 nan 0.000 0.496 223 N N 1.231 119.970 118.700 0.066 0.000 2.401 223 N HA 0.211 4.972 4.740 0.036 0.000 0.255 223 N C 0.015 175.558 175.510 0.055 0.000 1.110 223 N CA -0.333 52.747 53.050 0.051 0.000 0.949 223 N CB 0.281 38.793 38.487 0.043 0.000 1.110 223 N HN 0.587 nan 8.380 nan 0.000 0.490 224 L N 2.403 123.650 121.223 0.040 0.000 2.592 224 L HA 0.138 4.500 4.340 0.036 0.000 0.227 224 L C 0.833 177.721 176.870 0.030 0.000 1.127 224 L CA 0.082 54.942 54.840 0.034 0.000 0.884 224 L CB -0.227 41.845 42.059 0.022 0.000 1.065 224 L HN 0.501 nan 8.230 nan 0.000 0.457 225 K N 0.649 121.068 120.400 0.032 0.000 2.447 225 K HA 0.191 4.533 4.320 0.036 0.000 0.281 225 K C 1.099 177.718 176.600 0.031 0.000 1.031 225 K CA 0.996 57.301 56.287 0.029 0.000 1.019 225 K CB 0.391 32.908 32.500 0.028 0.000 0.918 225 K HN 0.238 nan 8.250 nan 0.000 0.476 226 G N 2.655 111.472 108.800 0.029 0.000 2.176 226 G HA2 -0.235 3.747 3.960 0.036 0.000 0.232 226 G HA3 -0.235 3.747 3.960 0.036 0.000 0.232 226 G C 0.108 175.025 174.900 0.028 0.000 0.986 226 G CA -0.270 44.848 45.100 0.030 0.000 0.643 226 G HN 0.456 nan 8.290 nan 0.000 0.522 227 L N 2.129 123.366 121.223 0.023 0.000 2.464 227 L HA 0.404 4.766 4.340 0.036 0.000 0.264 227 L C -0.871 176.012 176.870 0.023 0.000 1.199 227 L CA -1.575 53.274 54.840 0.015 0.000 0.818 227 L CB 0.241 42.304 42.059 0.006 0.000 1.102 227 L HN 0.087 nan 8.230 nan 0.000 0.473 228 P HA 0.338 nan 4.420 nan 0.000 0.282 228 P C -2.715 174.618 177.300 0.054 0.000 1.287 228 P CA -1.957 61.163 63.100 0.033 0.000 0.792 228 P CB -0.200 31.517 31.700 0.029 0.000 1.163 229 P HA 0.103 nan 4.420 nan 0.000 0.265 229 P C -0.669 176.780 177.300 0.248 0.000 1.187 229 P CA 0.518 63.715 63.100 0.162 0.000 0.766 229 P CB 0.095 31.882 31.700 0.145 0.000 0.820 230 L N 3.535 124.877 121.223 0.198 0.000 2.341 230 L HA 0.416 4.778 4.340 0.036 0.000 0.278 230 L C -0.266 176.443 176.870 -0.268 0.000 1.005 230 L CA -0.212 54.640 54.840 0.020 0.000 0.818 230 L CB 1.258 43.306 42.059 -0.018 0.000 1.259 230 L HN 0.310 nan 8.230 nan 0.000 0.418 231 L N 5.184 126.001 121.223 -0.677 0.000 2.265 231 L HA 0.553 4.915 4.340 0.036 0.000 0.289 231 L C -0.836 175.802 176.870 -0.387 0.000 1.033 231 L CA -0.419 53.895 54.840 -0.877 0.000 0.814 231 L CB 0.933 42.171 42.059 -1.368 0.000 1.203 231 L HN 0.546 nan 8.230 nan 0.000 0.423 232 I N 4.070 124.543 120.570 -0.162 0.000 2.339 232 I HA 0.260 4.452 4.170 0.036 0.000 0.290 232 I C -0.616 175.620 176.117 0.199 0.000 0.994 232 I CA -0.657 60.633 61.300 -0.016 0.000 1.191 232 I CB 1.125 39.138 38.000 0.021 0.000 1.343 232 I HN 0.474 nan 8.210 nan 0.000 0.458 233 H N 4.973 124.069 119.070 0.043 0.000 2.467 233 H HA 0.704 5.274 4.556 0.023 0.000 0.326 233 H C -0.648 174.838 175.328 0.263 0.000 1.094 233 H CA -0.560 55.607 56.048 0.199 0.000 1.253 233 H CB 1.973 31.787 29.762 0.086 0.000 1.439 233 H HN 0.317 nan 8.280 nan 0.000 0.479 234 V N 2.107 122.310 119.914 0.482 0.000 3.188 234 V HA 0.750 4.891 4.120 0.036 0.000 0.305 234 V C -0.287 176.010 176.094 0.339 0.000 1.232 234 V CA -0.544 62.006 62.300 0.415 0.000 1.043 234 V CB 2.597 34.562 31.823 0.236 0.000 1.068 234 V HN 0.891 nan 8.190 nan 0.000 0.439 235 G N 1.392 110.323 108.800 0.219 0.000 2.371 235 G HA2 0.464 4.446 3.960 0.036 0.000 0.326 235 G HA3 0.464 4.446 3.960 0.036 0.000 0.326 235 G C 0.267 175.152 174.900 -0.026 0.000 1.127 235 G CA -0.302 44.755 45.100 -0.072 0.000 0.885 235 G HN 0.951 nan 8.290 nan 0.000 0.477 236 R N 0.700 121.155 120.500 -0.074 0.000 2.120 236 R HA -0.076 4.285 4.340 0.036 0.000 0.234 236 R C 0.240 176.513 176.300 -0.045 0.000 1.123 236 R CA 1.330 57.402 56.100 -0.046 0.000 0.975 236 R CB 0.173 30.438 30.300 -0.058 0.000 0.866 236 R HN 0.428 nan 8.270 nan 0.000 0.446 237 D N 1.489 121.857 120.400 -0.052 0.000 3.072 237 D HA 0.049 4.711 4.640 0.036 0.000 0.250 237 D C -0.735 175.553 176.300 -0.021 0.000 1.304 237 D CA 0.257 54.233 54.000 -0.040 0.000 0.861 237 D CB 0.069 40.843 40.800 -0.044 0.000 1.062 237 D HN 0.464 nan 8.370 nan 0.000 0.481 238 E N -1.375 118.810 120.200 -0.025 0.000 2.317 238 E HA 0.300 4.672 4.350 0.036 0.000 0.270 238 E C 0.496 177.009 176.600 -0.144 0.000 0.885 238 E CA -0.923 55.451 56.400 -0.044 0.000 0.760 238 E CB 2.187 31.911 29.700 0.041 0.000 1.227 238 E HN -0.267 nan 8.360 nan 0.000 0.434 239 V N 1.809 121.583 119.914 -0.234 0.000 2.594 239 V HA -0.184 3.958 4.120 0.036 0.000 0.253 239 V C 1.575 177.229 176.094 -0.733 0.000 1.069 239 V CA 1.576 63.593 62.300 -0.472 0.000 1.082 239 V CB -0.349 31.241 31.823 -0.388 0.000 0.680 239 V HN 0.622 nan 8.190 nan 0.000 0.469 240 L N -0.744 120.232 121.223 -0.412 0.000 2.627 240 L HA 0.074 4.436 4.340 0.036 0.000 0.232 240 L C 1.951 178.768 176.870 -0.088 0.000 1.150 240 L CA 0.086 54.782 54.840 -0.240 0.000 0.917 240 L CB -0.238 41.798 42.059 -0.039 0.000 1.104 240 L HN 0.336 nan 8.230 nan 0.000 0.445 241 L N 0.193 121.354 121.223 -0.103 0.000 1.978 241 L HA -0.313 4.049 4.340 0.036 0.000 0.218 241 L C 2.052 178.919 176.870 -0.006 0.000 1.075 241 L CA 1.884 56.707 54.840 -0.028 0.000 0.767 241 L CB -0.147 41.887 42.059 -0.042 0.000 0.890 241 L HN 0.420 nan 8.230 nan 0.000 0.434 242 D N -0.180 120.201 120.400 -0.032 0.000 2.149 242 D HA -0.207 4.455 4.640 0.036 0.000 0.198 242 D C 1.713 178.041 176.300 0.046 0.000 0.990 242 D CA 1.423 55.431 54.000 0.015 0.000 0.839 242 D CB -0.391 40.428 40.800 0.032 0.000 0.948 242 D HN 0.396 nan 8.370 nan 0.000 0.460 243 D N -0.193 120.252 120.400 0.075 0.000 2.133 243 D HA -0.113 4.549 4.640 0.036 0.000 0.195 243 D C 2.074 178.414 176.300 0.067 0.000 0.997 243 D CA 1.183 55.246 54.000 0.106 0.000 0.840 243 D CB -0.184 40.731 40.800 0.193 0.000 0.947 243 D HN 0.019 nan 8.370 nan 0.000 0.452 244 S N -0.641 115.101 115.700 0.071 0.000 2.371 244 S HA 0.008 4.500 4.470 0.036 0.000 0.224 244 S C 2.082 176.710 174.600 0.047 0.000 1.029 244 S CA 0.256 58.496 58.200 0.067 0.000 0.978 244 S CB -0.063 63.194 63.200 0.095 0.000 0.833 244 S HN 0.233 nan 8.310 nan 0.000 0.466 245 I N 1.491 122.085 120.570 0.040 0.000 2.163 245 I HA -0.253 3.939 4.170 0.036 0.000 0.243 245 I C 2.315 178.442 176.117 0.015 0.000 1.085 245 I CA 1.349 62.666 61.300 0.028 0.000 1.347 245 I CB -0.280 37.734 38.000 0.023 0.000 1.044 245 I HN 0.216 nan 8.210 nan 0.000 0.408 246 K N 0.224 120.629 120.400 0.008 0.000 2.155 246 K HA -0.148 4.194 4.320 0.036 0.000 0.203 246 K C 2.061 178.643 176.600 -0.030 0.000 1.052 246 K CA 0.918 57.195 56.287 -0.016 0.000 0.948 246 K CB -0.221 32.259 32.500 -0.033 0.000 0.728 246 K HN 0.123 nan 8.250 nan 0.000 0.448 247 L N 1.957 123.168 121.223 -0.019 0.000 2.042 247 L HA -0.239 4.123 4.340 0.036 0.000 0.210 247 L C 1.802 178.667 176.870 -0.007 0.000 1.076 247 L CA 2.049 56.878 54.840 -0.019 0.000 0.749 247 L CB -0.493 41.567 42.059 0.001 0.000 0.893 247 L HN 0.141 nan 8.230 nan 0.000 0.432 248 D N -0.826 119.577 120.400 0.005 0.000 2.103 248 D HA -0.122 4.540 4.640 0.036 0.000 0.199 248 D C 2.127 178.432 176.300 0.009 0.000 0.978 248 D CA 1.353 55.359 54.000 0.011 0.000 0.829 248 D CB -0.064 40.749 40.800 0.022 0.000 0.981 248 D HN 0.417 nan 8.370 nan 0.000 0.464 249 A N 0.290 123.113 122.820 0.005 0.000 1.883 249 A HA -0.208 4.134 4.320 0.036 0.000 0.217 249 A C 2.164 179.747 177.584 -0.002 0.000 1.186 249 A CA 2.173 54.212 52.037 0.003 0.000 0.624 249 A CB -0.743 18.258 19.000 0.001 0.000 0.822 249 A HN 0.208 nan 8.150 nan 0.000 0.444 250 K N -0.035 120.357 120.400 -0.013 0.000 2.009 250 K HA -0.060 4.281 4.320 0.036 0.000 0.210 250 K C 2.102 178.701 176.600 -0.001 0.000 1.049 250 K CA 1.761 58.039 56.287 -0.016 0.000 0.929 250 K CB -0.665 31.812 32.500 -0.038 0.000 0.714 250 K HN 0.357 nan 8.250 nan 0.000 0.440 251 A N 1.467 124.288 122.820 0.001 0.000 1.859 251 A HA -0.293 4.049 4.320 0.036 0.000 0.217 251 A C 1.910 179.503 177.584 0.015 0.000 1.198 251 A CA 2.576 54.619 52.037 0.009 0.000 0.629 251 A CB -0.724 18.281 19.000 0.009 0.000 0.830 251 A HN 0.478 nan 8.150 nan 0.000 0.446 252 K N -0.069 120.340 120.400 0.016 0.000 2.044 252 K HA -0.152 4.190 4.320 0.036 0.000 0.210 252 K C 2.224 178.834 176.600 0.017 0.000 1.049 252 K CA 1.466 57.765 56.287 0.019 0.000 0.927 252 K CB -0.575 31.936 32.500 0.019 0.000 0.713 252 K HN 0.421 nan 8.250 nan 0.000 0.443 253 A N 2.073 124.901 122.820 0.013 0.000 1.933 253 A HA -0.178 4.164 4.320 0.036 0.000 0.218 253 A C 1.469 179.062 177.584 0.015 0.000 1.175 253 A CA 1.870 53.915 52.037 0.013 0.000 0.628 253 A CB -0.315 18.691 19.000 0.011 0.000 0.814 253 A HN 0.193 nan 8.150 nan 0.000 0.444 254 D N -1.886 118.524 120.400 0.016 0.000 2.340 254 D HA 0.295 4.957 4.640 0.036 0.000 0.220 254 D C 1.326 177.639 176.300 0.021 0.000 1.039 254 D CA 1.158 55.169 54.000 0.018 0.000 0.866 254 D CB 0.310 41.121 40.800 0.019 0.000 0.913 254 D HN 0.581 nan 8.370 nan 0.000 0.523 255 G N -0.436 108.377 108.800 0.021 0.000 2.179 255 G HA2 -0.245 3.736 3.960 0.036 0.000 0.220 255 G HA3 -0.245 3.736 3.960 0.036 0.000 0.220 255 G C 0.296 175.212 174.900 0.027 0.000 0.990 255 G CA 0.037 45.151 45.100 0.023 0.000 0.646 255 G HN 0.237 nan 8.290 nan 0.000 0.517 256 V N 1.093 121.023 119.914 0.027 0.000 2.498 256 V HA 0.428 4.570 4.120 0.036 0.000 0.279 256 V C 0.856 176.974 176.094 0.040 0.000 1.048 256 V CA -0.450 61.870 62.300 0.032 0.000 0.967 256 V CB 1.473 33.312 31.823 0.028 0.000 0.988 256 V HN 0.263 nan 8.190 nan 0.000 0.473 257 K N 3.182 123.613 120.400 0.052 0.000 2.307 257 K HA 0.185 4.526 4.320 0.036 0.000 0.285 257 K C 0.115 176.764 176.600 0.083 0.000 1.073 257 K CA 0.548 56.876 56.287 0.069 0.000 0.996 257 K CB 0.269 32.819 32.500 0.084 0.000 0.994 257 K HN 0.707 nan 8.250 nan 0.000 0.452 258 S N 2.250 117.987 115.700 0.062 0.000 2.482 258 S HA 0.571 5.063 4.470 0.036 0.000 0.303 258 S C -0.899 173.728 174.600 0.046 0.000 1.091 258 S CA -0.654 57.573 58.200 0.044 0.000 1.057 258 S CB 0.953 64.169 63.200 0.026 0.000 1.031 258 S HN 0.475 nan 8.310 nan 0.000 0.485 259 T N 5.046 119.610 114.554 0.016 0.000 2.881 259 T HA 0.424 4.795 4.350 0.036 0.000 0.291 259 T C -1.149 173.553 174.700 0.003 0.000 0.990 259 T CA -0.472 61.641 62.100 0.021 0.000 0.976 259 T CB 0.929 69.819 68.868 0.036 0.000 0.970 259 T HN 0.586 nan 8.240 nan 0.000 0.438 260 L N 3.471 124.722 121.223 0.048 0.000 2.333 260 L HA 0.582 4.944 4.340 0.036 0.000 0.280 260 L C -0.717 176.228 176.870 0.126 0.000 1.004 260 L CA -0.614 54.276 54.840 0.084 0.000 0.820 260 L CB 1.337 43.437 42.059 0.067 0.000 1.247 260 L HN 0.687 nan 8.230 nan 0.000 0.416 261 E N 6.086 126.423 120.200 0.227 0.000 2.191 261 E HA 0.407 4.779 4.350 0.036 0.000 0.263 261 E C -1.071 175.717 176.600 0.315 0.000 0.881 261 E CA -0.512 56.033 56.400 0.242 0.000 0.757 261 E CB 2.658 32.576 29.700 0.363 0.000 1.147 261 E HN 0.506 nan 8.360 nan 0.000 0.414 262 I N 2.633 123.302 120.570 0.165 0.000 2.304 262 I HA 0.238 4.429 4.170 0.036 0.000 0.291 262 I C -0.747 175.428 176.117 0.097 0.000 1.018 262 I CA -0.540 60.849 61.300 0.148 0.000 1.260 262 I CB 0.590 38.624 38.000 0.055 0.000 1.390 262 I HN 0.391 nan 8.210 nan 0.000 0.475 263 W N 5.668 126.821 121.300 -0.246 0.000 2.314 263 W HA 0.324 4.999 4.660 0.024 0.000 0.310 263 W C 0.061 176.352 176.519 -0.380 0.000 1.075 263 W CA -0.404 56.725 57.345 -0.361 0.000 1.253 263 W CB 0.656 29.732 29.460 -0.641 0.000 1.238 263 W HN 0.375 nan 8.180 nan 0.000 0.440 264 D N 3.166 123.506 120.400 -0.101 0.000 2.382 264 D HA -0.012 4.649 4.640 0.036 0.000 0.240 264 D C 0.735 176.957 176.300 -0.130 0.000 1.146 264 D CA 0.733 54.667 54.000 -0.109 0.000 0.897 264 D CB 0.621 41.361 40.800 -0.101 0.000 1.197 264 D HN 0.481 nan 8.370 nan 0.000 0.432 265 D N -0.766 119.564 120.400 -0.116 0.000 3.067 265 D HA -0.190 4.472 4.640 0.036 0.000 0.216 265 D C 0.176 176.379 176.300 -0.163 0.000 1.162 265 D CA 0.852 54.782 54.000 -0.116 0.000 0.960 265 D CB -0.434 40.310 40.800 -0.093 0.000 1.129 265 D HN 0.298 nan 8.370 nan 0.000 0.408 266 M N 0.382 119.819 119.600 -0.271 0.000 2.359 266 M HA 0.485 4.987 4.480 0.036 0.000 0.322 266 M C 0.996 177.196 176.300 -0.166 0.000 1.166 266 M CA -0.711 54.346 55.300 -0.406 0.000 1.067 266 M CB 1.467 33.373 32.600 -1.157 0.000 1.523 266 M HN 0.051 nan 8.290 nan 0.000 0.467 267 I N -1.504 119.082 120.570 0.026 0.000 2.947 267 I HA 0.424 4.616 4.170 0.036 0.000 0.314 267 I C 0.170 176.532 176.117 0.409 0.000 1.028 267 I CA -1.063 60.346 61.300 0.183 0.000 1.077 267 I CB 0.778 38.876 38.000 0.163 0.000 1.274 267 I HN 0.549 nan 8.210 nan 0.000 0.485 268 H N 2.935 122.149 119.070 0.240 0.000 3.232 268 H HA 0.013 4.589 4.556 0.035 0.000 0.276 268 H C 0.288 175.806 175.328 0.316 0.000 0.882 268 H CA 1.040 57.237 56.048 0.249 0.000 1.415 268 H CB -0.207 29.637 29.762 0.137 0.000 1.405 268 H HN 0.574 nan 8.280 nan 0.000 0.543 269 V N 4.845 124.734 119.914 -0.042 0.000 5.691 269 V HA -0.321 3.821 4.120 0.036 0.000 0.288 269 V C 1.486 177.653 176.094 0.122 0.000 0.615 269 V CA 1.502 63.717 62.300 -0.142 0.000 0.619 269 V CB -2.425 29.187 31.823 -0.352 0.000 0.296 269 V HN 1.016 nan 8.190 nan 0.000 0.834 270 W N -0.093 121.346 121.300 0.231 0.000 2.465 270 W HA -0.032 4.642 4.660 0.024 0.000 0.268 270 W C 1.624 178.257 176.519 0.190 0.000 1.242 270 W CA 1.138 58.642 57.345 0.267 0.000 1.248 270 W CB -0.794 28.725 29.460 0.098 0.000 1.118 270 W HN 0.527 nan 8.180 nan 0.000 0.587 271 H N 1.750 120.363 119.070 -0.761 0.000 2.400 271 H HA -0.191 4.384 4.556 0.031 0.000 0.295 271 H C 2.320 177.552 175.328 -0.160 0.000 1.118 271 H CA 2.515 58.257 56.048 -0.511 0.000 1.256 271 H CB -1.206 28.212 29.762 -0.574 0.000 1.365 271 H HN 0.363 nan 8.280 nan 0.000 0.502 272 A N -0.038 122.704 122.820 -0.129 0.000 2.121 272 A HA -0.031 4.311 4.320 0.036 0.000 0.218 272 A C 1.108 178.505 177.584 -0.312 0.000 1.154 272 A CA 0.764 52.626 52.037 -0.292 0.000 0.679 272 A CB -0.584 18.047 19.000 -0.615 0.000 0.795 272 A HN 0.384 nan 8.150 nan 0.000 0.458 273 F N -0.424 119.604 119.950 0.130 0.000 2.639 273 F HA 0.144 4.691 4.527 0.034 0.000 0.300 273 F C 1.718 177.471 175.800 -0.078 0.000 1.109 273 F CA 0.085 58.144 58.000 0.098 0.000 1.335 273 F CB -0.484 38.604 39.000 0.147 0.000 1.014 273 F HN 0.548 nan 8.300 nan 0.000 0.537 274 H N -0.042 119.066 119.070 0.063 0.000 2.368 274 H HA -0.206 4.372 4.556 0.036 0.000 0.292 274 H C -1.163 174.128 175.328 -0.062 0.000 1.117 274 H CA 1.857 57.899 56.048 -0.009 0.000 1.231 274 H CB -2.360 27.371 29.762 -0.052 0.000 1.359 274 H HN 0.115 nan 8.280 nan 0.000 0.490 275 P HA -0.186 nan 4.420 nan 0.000 0.216 275 P C 1.643 178.832 177.300 -0.184 0.000 1.150 275 P CA 2.324 65.204 63.100 -0.367 0.000 0.843 275 P CB -0.072 31.183 31.700 -0.743 0.000 0.787 276 M N -3.536 115.978 119.600 -0.143 0.000 2.346 276 M HA 0.331 4.832 4.480 0.036 0.000 0.280 276 M C -0.293 176.017 176.300 0.017 0.000 1.075 276 M CA 0.123 55.393 55.300 -0.050 0.000 0.989 276 M CB 0.395 32.973 32.600 -0.037 0.000 1.447 276 M HN -0.170 nan 8.290 nan 0.000 0.511 277 L N 2.562 123.822 121.223 0.061 0.000 2.377 277 L HA 0.540 4.901 4.340 0.036 0.000 0.270 277 L C -2.242 174.702 176.870 0.123 0.000 0.991 277 L CA -1.302 53.601 54.840 0.106 0.000 0.851 277 L CB 2.067 44.231 42.059 0.176 0.000 1.218 277 L HN -0.203 nan 8.230 nan 0.000 0.420 278 P HA -0.150 nan 4.420 nan 0.000 0.216 278 P C 0.649 178.047 177.300 0.163 0.000 1.150 278 P CA 1.297 64.463 63.100 0.111 0.000 0.843 278 P CB 0.456 32.208 31.700 0.086 0.000 0.787 279 E N -0.826 119.497 120.200 0.204 0.000 2.150 279 E HA -0.082 4.290 4.350 0.036 0.000 0.193 279 E C 2.241 179.020 176.600 0.298 0.000 0.985 279 E CA 1.390 57.980 56.400 0.316 0.000 0.814 279 E CB -1.317 28.546 29.700 0.271 0.000 0.752 279 E HN 0.235 nan 8.360 nan 0.000 0.466 280 G N 1.029 109.994 108.800 0.275 0.000 2.433 280 G HA2 -0.307 3.674 3.960 0.036 0.000 0.216 280 G HA3 -0.307 3.674 3.960 0.036 0.000 0.216 280 G C 1.456 176.340 174.900 -0.026 0.000 1.186 280 G CA 0.824 45.966 45.100 0.070 0.000 0.779 280 G HN 0.162 nan 8.290 nan 0.000 0.543 281 K N 0.106 120.559 120.400 0.089 0.000 2.032 281 K HA -0.143 4.199 4.320 0.036 0.000 0.209 281 K C 2.838 179.468 176.600 0.051 0.000 1.048 281 K CA 1.753 58.076 56.287 0.061 0.000 0.927 281 K CB -0.166 32.385 32.500 0.085 0.000 0.712 281 K HN 0.403 nan 8.250 nan 0.000 0.441 282 Q N -0.381 119.494 119.800 0.125 0.000 2.167 282 Q HA -0.072 4.290 4.340 0.036 0.000 0.202 282 Q C 2.079 178.218 176.000 0.232 0.000 0.970 282 Q CA 1.208 57.145 55.803 0.223 0.000 0.855 282 Q CB -0.066 28.897 28.738 0.374 0.000 0.911 282 Q HN 0.311 nan 8.270 nan 0.000 0.438 283 A N 1.075 123.865 122.820 -0.049 0.000 1.930 283 A HA -0.132 4.209 4.320 0.036 0.000 0.217 283 A C 2.062 179.635 177.584 -0.020 0.000 1.175 283 A CA 0.939 52.783 52.037 -0.321 0.000 0.627 283 A CB -0.521 17.709 19.000 -1.285 0.000 0.815 283 A HN 0.282 nan 8.150 nan 0.000 0.443 284 I N -0.550 119.965 120.570 -0.092 0.000 2.226 284 I HA -0.216 3.976 4.170 0.036 0.000 0.245 284 I C 2.350 178.493 176.117 0.043 0.000 1.100 284 I CA 1.071 62.370 61.300 -0.001 0.000 1.374 284 I CB -0.357 37.591 38.000 -0.088 0.000 1.057 284 I HN 0.144 nan 8.210 nan 0.000 0.413 285 V N 0.989 120.943 119.914 0.067 0.000 2.332 285 V HA -0.310 3.832 4.120 0.036 0.000 0.248 285 V C 2.659 178.837 176.094 0.139 0.000 1.055 285 V CA 2.109 64.465 62.300 0.094 0.000 1.038 285 V CB -0.702 31.185 31.823 0.105 0.000 0.651 285 V HN 0.401 nan 8.190 nan 0.000 0.450 286 R N 0.177 120.806 120.500 0.214 0.000 2.092 286 R HA -0.086 4.276 4.340 0.036 0.000 0.231 286 R C 1.963 178.387 176.300 0.207 0.000 1.119 286 R CA 1.693 57.960 56.100 0.278 0.000 0.970 286 R CB -0.981 29.603 30.300 0.474 0.000 0.864 286 R HN 0.347 nan 8.270 nan 0.000 0.440 287 V N 0.204 120.186 119.914 0.114 0.000 2.255 287 V HA -0.167 3.975 4.120 0.036 0.000 0.247 287 V C 2.301 178.437 176.094 0.070 0.000 1.051 287 V CA 2.175 64.473 62.300 -0.004 0.000 1.018 287 V CB -1.279 30.498 31.823 -0.077 0.000 0.641 287 V HN 0.625 nan 8.190 nan 0.000 0.445 288 G N -0.691 108.152 108.800 0.070 0.000 2.513 288 G HA2 -0.299 3.683 3.960 0.036 0.000 0.219 288 G HA3 -0.299 3.683 3.960 0.036 0.000 0.219 288 G C 1.471 176.425 174.900 0.090 0.000 1.160 288 G CA 1.183 46.330 45.100 0.078 0.000 0.767 288 G HN 0.585 nan 8.290 nan 0.000 0.571 289 E N -0.602 119.670 120.200 0.120 0.000 2.051 289 E HA -0.101 4.270 4.350 0.036 0.000 0.192 289 E C 2.105 178.765 176.600 0.099 0.000 0.991 289 E CA 0.837 57.308 56.400 0.117 0.000 0.799 289 E CB -0.252 29.532 29.700 0.139 0.000 0.748 289 E HN 0.474 nan 8.360 nan 0.000 0.449 290 F N 1.243 121.182 119.950 -0.020 0.000 2.095 290 F HA -0.231 4.318 4.527 0.038 0.000 0.298 290 F C 2.223 177.915 175.800 -0.180 0.000 1.104 290 F CA 1.521 59.481 58.000 -0.067 0.000 1.232 290 F CB -0.069 38.893 39.000 -0.062 0.000 0.987 290 F HN -0.053 nan 8.300 nan 0.000 0.475 291 M N -0.141 119.369 119.600 -0.150 0.000 2.106 291 M HA -0.253 4.248 4.480 0.036 0.000 0.259 291 M C 2.289 178.159 176.300 -0.716 0.000 1.068 291 M CA 1.898 56.828 55.300 -0.616 0.000 1.100 291 M CB -0.571 31.662 32.600 -0.611 0.000 1.351 291 M HN 0.102 nan 8.290 nan 0.000 0.404 292 R N 0.176 120.558 120.500 -0.196 0.000 2.075 292 R HA -0.107 4.255 4.340 0.036 0.000 0.232 292 R C 2.056 178.363 176.300 0.012 0.000 1.126 292 R CA 1.380 57.540 56.100 0.101 0.000 0.963 292 R CB -0.372 30.030 30.300 0.170 0.000 0.858 292 R HN 0.519 nan 8.270 nan 0.000 0.435 293 E N 0.532 120.669 120.200 -0.104 0.000 2.070 293 E HA -0.233 4.139 4.350 0.036 0.000 0.197 293 E C 2.159 178.646 176.600 -0.189 0.000 1.004 293 E CA 1.082 57.406 56.400 -0.126 0.000 0.805 293 E CB -0.018 29.579 29.700 -0.172 0.000 0.744 293 E HN 0.258 nan 8.360 nan 0.000 0.451 294 Q N -0.235 119.315 119.800 -0.418 0.000 2.084 294 Q HA -0.153 4.209 4.340 0.036 0.000 0.202 294 Q C 1.982 177.906 176.000 -0.127 0.000 0.978 294 Q CA 1.048 56.608 55.803 -0.405 0.000 0.844 294 Q CB -0.339 27.994 28.738 -0.676 0.000 0.898 294 Q HN 0.485 nan 8.270 nan 0.000 0.426 295 W N 0.542 121.803 121.300 -0.065 0.000 2.363 295 W HA 0.026 4.715 4.660 0.048 0.000 0.296 295 W C 2.269 178.797 176.519 0.015 0.000 1.212 295 W CA 0.938 58.291 57.345 0.013 0.000 1.260 295 W CB -0.937 28.550 29.460 0.046 0.000 1.131 295 W HN 0.170 nan 8.180 nan 0.000 0.530 296 A N 0.435 123.376 122.820 0.201 0.000 1.969 296 A HA 0.212 4.554 4.320 0.036 0.000 0.218 296 A C 1.662 179.295 177.584 0.082 0.000 1.169 296 A CA 1.163 53.273 52.037 0.122 0.000 0.635 296 A CB -1.050 17.998 19.000 0.081 0.000 0.810 296 A HN 0.027 nan 8.150 nan 0.000 0.445 297 A N 0.000 122.851 122.820 0.051 0.000 2.254 297 A HA 0.000 4.342 4.320 0.036 0.000 0.244 297 A CA 0.000 52.055 52.037 0.030 0.000 0.836 297 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 297 A HN 0.000 nan 8.150 nan 0.000 0.486