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 2h1i_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAXXKHVFQK GKDTSKPVLL LLHGTGGNEL DLLPLAEIVD SEASVLSVRG DATA SEQUENCE NVLENGXPRF FRRLAEGIFD EEDLIFRTKE LNEFLDEAAK EYKFDRNNIV DATA SEQUENCE AIGYSNGANI AASLLFHYEN ALKGAVLHHP XVPRRGXQLA NLAGKSVFIA DATA SEQUENCE AGTNDPICSS AESEELKVLL ENANANVTXH WENRGHQLTX GEVEKAKEWY DATA SEQUENCE DKAF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.559 175.510 0.082 0.000 1.280 -1 N CA 0.000 53.090 53.050 0.067 0.000 0.885 -1 N CB 0.000 38.524 38.487 0.062 0.000 1.341 4 H N -0.625 118.479 119.070 0.058 0.000 2.967 4 H HA 0.712 5.268 4.556 -0.000 0.000 0.318 4 H C -1.601 173.795 175.328 0.115 0.000 1.375 4 H CA -0.908 55.206 56.048 0.111 0.000 1.132 4 H CB 1.011 30.915 29.762 0.237 0.000 1.848 4 H HN 0.226 nan 8.280 nan 0.000 0.524 5 V N 2.002 122.027 119.914 0.185 0.000 2.638 5 V HA 0.346 4.466 4.120 -0.000 0.000 0.306 5 V C -1.183 175.011 176.094 0.167 0.000 1.052 5 V CA -0.663 61.696 62.300 0.099 0.000 0.885 5 V CB 1.854 33.695 31.823 0.031 0.000 0.999 5 V HN 0.638 nan 8.190 nan 0.000 0.424 6 F N 4.350 124.243 119.950 -0.096 0.000 2.482 6 F HA 0.632 5.159 4.527 -0.000 0.000 0.331 6 F C -0.060 175.653 175.800 -0.144 0.000 1.115 6 F CA -0.248 57.608 58.000 -0.238 0.000 0.955 6 F CB 1.797 40.366 39.000 -0.718 0.000 1.136 6 F HN 0.477 nan 8.300 nan 0.000 0.452 7 Q N 5.062 124.290 119.800 -0.953 0.000 2.327 7 Q HA 0.272 4.612 4.340 -0.000 0.000 0.270 7 Q C -1.011 174.363 176.000 -1.043 0.000 1.022 7 Q CA -1.294 54.072 55.803 -0.727 0.000 0.773 7 Q CB 2.251 30.761 28.738 -0.379 0.000 1.251 7 Q HN 0.471 nan 8.270 nan 0.000 0.457 8 K N 1.334 121.334 120.400 -0.666 0.000 2.382 8 K HA 0.308 4.628 4.320 -0.000 0.000 0.275 8 K C -0.108 176.373 176.600 -0.199 0.000 1.009 8 K CA 0.148 56.255 56.287 -0.301 0.000 0.970 8 K CB 0.610 33.147 32.500 0.062 0.000 0.934 8 K HN 0.674 nan 8.250 nan 0.000 0.479 9 G N 2.621 111.351 108.800 -0.118 0.000 2.462 9 G HA2 0.200 4.160 3.960 -0.000 0.000 0.319 9 G HA3 0.200 4.160 3.960 -0.000 0.000 0.319 9 G C -0.114 174.768 174.900 -0.030 0.000 1.171 9 G CA -0.674 44.376 45.100 -0.084 0.000 0.920 9 G HN 0.737 nan 8.290 nan 0.000 0.499 10 K N -0.937 119.447 120.400 -0.027 0.000 2.155 10 K HA -0.024 4.295 4.320 -0.000 0.000 0.203 10 K C 0.156 176.759 176.600 0.004 0.000 1.052 10 K CA 0.869 57.151 56.287 -0.009 0.000 0.948 10 K CB 0.247 32.740 32.500 -0.011 0.000 0.728 10 K HN 0.432 nan 8.250 nan 0.000 0.448 11 D N -0.012 120.390 120.400 0.004 0.000 2.472 11 D HA 0.013 4.653 4.640 -0.000 0.000 0.234 11 D C 0.491 176.804 176.300 0.021 0.000 1.088 11 D CA -0.188 53.820 54.000 0.013 0.000 0.882 11 D CB 1.286 42.094 40.800 0.013 0.000 1.037 11 D HN 0.103 nan 8.370 nan 0.000 0.520 12 T N -0.316 114.258 114.554 0.033 0.000 3.113 12 T HA -0.116 4.233 4.350 -0.000 0.000 0.263 12 T C 1.573 176.301 174.700 0.046 0.000 1.143 12 T CA 1.066 63.197 62.100 0.051 0.000 1.090 12 T CB -0.148 68.762 68.868 0.070 0.000 0.922 12 T HN 0.206 nan 8.240 nan 0.000 0.521 13 S N 0.410 116.128 115.700 0.030 0.000 2.489 13 S HA 0.146 4.616 4.470 -0.000 0.000 0.228 13 S C 0.855 175.463 174.600 0.014 0.000 0.995 13 S CA -0.273 57.941 58.200 0.023 0.000 0.934 13 S CB -0.238 62.971 63.200 0.016 0.000 0.771 13 S HN 0.295 nan 8.310 nan 0.000 0.522 14 K N 3.040 123.449 120.400 0.015 0.000 2.258 14 K HA 0.357 4.676 4.320 -0.000 0.000 0.264 14 K C -2.607 173.987 176.600 -0.010 0.000 1.007 14 K CA -2.618 53.674 56.287 0.008 0.000 0.941 14 K CB -0.558 31.968 32.500 0.043 0.000 0.966 14 K HN 0.163 nan 8.250 nan 0.000 0.480 15 P HA -0.035 nan 4.420 nan 0.000 0.267 15 P C -0.261 177.003 177.300 -0.060 0.000 1.201 15 P CA -0.136 62.901 63.100 -0.105 0.000 0.775 15 P CB 0.356 31.881 31.700 -0.291 0.000 0.854 16 V N 4.164 124.034 119.914 -0.073 0.000 2.408 16 V HA 0.103 4.223 4.120 -0.000 0.000 0.267 16 V C 0.743 176.754 176.094 -0.139 0.000 1.047 16 V CA -0.340 61.883 62.300 -0.128 0.000 0.937 16 V CB 0.224 31.907 31.823 -0.233 0.000 0.999 16 V HN 0.311 nan 8.190 nan 0.000 0.472 17 L N 6.223 127.364 121.223 -0.137 0.000 2.315 17 L HA 0.335 4.675 4.340 -0.000 0.000 0.283 17 L C -0.203 176.608 176.870 -0.099 0.000 1.089 17 L CA -0.356 54.416 54.840 -0.114 0.000 0.833 17 L CB 0.765 42.746 42.059 -0.130 0.000 1.170 17 L HN 0.488 nan 8.230 nan 0.000 0.442 18 L N 6.202 127.389 121.223 -0.060 0.000 2.255 18 L HA 0.415 4.755 4.340 -0.000 0.000 0.289 18 L C -0.515 176.358 176.870 0.004 0.000 1.046 18 L CA 0.099 54.926 54.840 -0.022 0.000 0.816 18 L CB 0.683 42.741 42.059 -0.001 0.000 1.197 18 L HN 0.402 nan 8.230 nan 0.000 0.427 19 L N 6.713 127.955 121.223 0.032 0.000 2.275 19 L HA 0.454 4.793 4.340 -0.000 0.000 0.288 19 L C -0.790 176.142 176.870 0.103 0.000 1.046 19 L CA -0.496 54.380 54.840 0.060 0.000 0.805 19 L CB 1.044 43.140 42.059 0.062 0.000 1.193 19 L HN 0.564 nan 8.230 nan 0.000 0.426 20 L N 3.453 124.715 121.223 0.065 0.000 2.377 20 L HA 0.350 4.690 4.340 -0.000 0.000 0.270 20 L C -0.073 176.873 176.870 0.126 0.000 0.991 20 L CA -0.872 53.971 54.840 0.006 0.000 0.851 20 L CB 1.045 42.859 42.059 -0.409 0.000 1.218 20 L HN 0.600 nan 8.230 nan 0.000 0.420 21 H N 0.772 120.085 119.070 0.405 0.000 2.660 21 H HA 0.594 5.149 4.556 -0.000 0.000 0.374 21 H C 0.615 176.132 175.328 0.315 0.000 1.291 21 H CA -0.218 56.009 56.048 0.298 0.000 1.437 21 H CB 0.435 30.306 29.762 0.181 0.000 1.509 21 H HN 0.542 nan 8.280 nan 0.000 0.614 22 G N -0.376 108.663 108.800 0.398 0.000 2.588 22 G HA2 0.279 4.239 3.960 -0.000 0.000 0.278 22 G HA3 0.279 4.239 3.960 -0.000 0.000 0.278 22 G C -0.536 174.520 174.900 0.260 0.000 1.307 22 G CA -0.563 44.656 45.100 0.197 0.000 1.016 22 G HN 0.815 nan 8.290 nan 0.000 0.503 23 T N 0.085 114.693 114.554 0.090 0.000 2.871 23 T HA 0.371 4.720 4.350 -0.000 0.000 0.296 23 T C 1.500 176.227 174.700 0.044 0.000 0.998 23 T CA 1.289 63.419 62.100 0.049 0.000 1.162 23 T CB 0.544 69.411 68.868 -0.003 0.000 0.947 23 T HN 1.819 nan 8.240 nan 0.000 0.536 24 G N 2.419 111.223 108.800 0.007 0.000 2.162 24 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.260 24 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.260 24 G C 0.522 175.369 174.900 -0.087 0.000 0.976 24 G CA 0.027 45.101 45.100 -0.043 0.000 0.655 24 G HN 1.136 nan 8.290 nan 0.000 0.533 25 G N -0.054 108.683 108.800 -0.103 0.000 2.574 25 G HA2 0.749 4.709 3.960 -0.000 0.000 0.248 25 G HA3 0.749 4.709 3.960 -0.000 0.000 0.248 25 G C -0.089 174.397 174.900 -0.690 0.000 1.422 25 G CA 0.301 45.270 45.100 -0.218 0.000 1.051 25 G HN 1.550 nan 8.290 nan 0.000 0.560 26 N N -3.333 114.962 118.700 -0.675 0.000 3.261 26 N HA 0.134 4.873 4.740 -0.000 0.000 0.248 26 N C 0.430 175.836 175.510 -0.173 0.000 1.498 26 N CA -0.169 52.518 53.050 -0.605 0.000 0.884 26 N CB 0.830 39.138 38.487 -0.297 0.000 1.428 26 N HN 0.426 nan 8.380 nan 0.000 0.517 27 E N 0.071 120.244 120.200 -0.044 0.000 2.478 27 E HA -0.019 4.331 4.350 -0.000 0.000 0.198 27 E C 0.542 177.169 176.600 0.045 0.000 1.046 27 E CA 0.822 57.273 56.400 0.084 0.000 0.870 27 E CB -0.287 29.466 29.700 0.090 0.000 0.818 27 E HN 0.705 nan 8.360 nan 0.000 0.527 28 L N 0.192 121.415 121.223 -0.001 0.000 2.616 28 L HA 0.126 4.465 4.340 -0.000 0.000 0.229 28 L C 1.653 178.521 176.870 -0.003 0.000 1.110 28 L CA -0.007 54.829 54.840 -0.007 0.000 0.884 28 L CB 0.009 42.054 42.059 -0.024 0.000 1.115 28 L HN -0.129 nan 8.230 nan 0.000 0.481 29 D N 1.257 121.662 120.400 0.007 0.000 2.116 29 D HA -0.150 4.490 4.640 -0.000 0.000 0.193 29 D C 1.903 178.214 176.300 0.018 0.000 0.998 29 D CA 1.593 55.603 54.000 0.017 0.000 0.836 29 D CB 0.120 40.954 40.800 0.057 0.000 0.951 29 D HN 0.280 nan 8.370 nan 0.000 0.449 30 L N 0.025 121.272 121.223 0.040 0.000 2.667 30 L HA 0.195 4.535 4.340 -0.000 0.000 0.232 30 L C 1.941 178.806 176.870 -0.009 0.000 1.138 30 L CA -0.165 54.687 54.840 0.020 0.000 0.921 30 L CB 0.204 42.300 42.059 0.062 0.000 1.180 30 L HN -0.018 nan 8.230 nan 0.000 0.487 31 L N 0.744 121.959 121.223 -0.014 0.000 2.043 31 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 31 L C -0.190 176.649 176.870 -0.051 0.000 1.075 31 L CA 1.678 56.496 54.840 -0.036 0.000 0.752 31 L CB -1.704 40.332 42.059 -0.038 0.000 0.891 31 L HN 0.267 nan 8.230 nan 0.000 0.432 32 P HA -0.170 nan 4.420 nan 0.000 0.220 32 P C 1.704 178.965 177.300 -0.066 0.000 1.148 32 P CA 0.856 63.922 63.100 -0.056 0.000 0.803 32 P CB 0.074 31.742 31.700 -0.053 0.000 0.782 33 L N -0.038 121.144 121.223 -0.068 0.000 2.046 33 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 33 L C 2.227 179.044 176.870 -0.088 0.000 1.077 33 L CA 1.895 56.689 54.840 -0.077 0.000 0.747 33 L CB -1.671 40.349 42.059 -0.066 0.000 0.896 33 L HN -0.098 nan 8.230 nan 0.000 0.432 34 A N -1.012 121.755 122.820 -0.088 0.000 1.898 34 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 34 A C 2.249 179.764 177.584 -0.116 0.000 1.181 34 A CA 1.542 53.509 52.037 -0.117 0.000 0.620 34 A CB -0.579 18.355 19.000 -0.110 0.000 0.819 34 A HN 0.481 nan 8.150 nan 0.000 0.442 35 E N 0.294 120.440 120.200 -0.090 0.000 2.077 35 E HA -0.154 4.195 4.350 -0.000 0.000 0.193 35 E C 1.658 178.215 176.600 -0.073 0.000 0.989 35 E CA 1.543 57.897 56.400 -0.077 0.000 0.800 35 E CB -0.372 29.290 29.700 -0.063 0.000 0.746 35 E HN 0.652 nan 8.360 nan 0.000 0.452 36 I N -0.707 119.817 120.570 -0.076 0.000 2.202 36 I HA -0.225 3.944 4.170 -0.000 0.000 0.242 36 I C 2.249 178.314 176.117 -0.086 0.000 1.091 36 I CA 0.752 62.010 61.300 -0.070 0.000 1.368 36 I CB -0.211 37.748 38.000 -0.069 0.000 1.058 36 I HN 0.033 nan 8.210 nan 0.000 0.410 37 V N -0.535 119.299 119.914 -0.133 0.000 2.453 37 V HA -0.154 3.966 4.120 -0.000 0.000 0.247 37 V C 0.300 176.252 176.094 -0.236 0.000 1.048 37 V CA 1.468 63.641 62.300 -0.210 0.000 1.049 37 V CB -0.342 31.288 31.823 -0.321 0.000 0.672 37 V HN 0.446 nan 8.190 nan 0.000 0.457 38 D N -1.953 118.331 120.400 -0.193 0.000 2.296 38 D HA 0.085 4.725 4.640 -0.000 0.000 0.224 38 D C 0.889 177.146 176.300 -0.072 0.000 1.324 38 D CA 0.571 54.514 54.000 -0.096 0.000 0.940 38 D CB 1.140 41.884 40.800 -0.093 0.000 1.492 38 D HN 0.145 nan 8.370 nan 0.000 0.531 39 S N 2.255 117.928 115.700 -0.045 0.000 2.469 39 S HA -0.115 4.355 4.470 -0.000 0.000 0.238 39 S C 0.955 175.529 174.600 -0.044 0.000 0.998 39 S CA 0.709 58.880 58.200 -0.048 0.000 0.957 39 S CB 0.110 63.289 63.200 -0.035 0.000 0.764 39 S HN 0.433 nan 8.310 nan 0.000 0.514 40 E N 1.169 121.353 120.200 -0.025 0.000 2.476 40 E HA 0.404 4.754 4.350 -0.000 0.000 0.199 40 E C 0.634 177.216 176.600 -0.029 0.000 1.021 40 E CA 0.340 56.727 56.400 -0.021 0.000 0.907 40 E CB 0.175 29.875 29.700 0.000 0.000 0.974 40 E HN 0.641 nan 8.360 nan 0.000 0.489 41 A N 1.505 124.302 122.820 -0.038 0.000 2.388 41 A HA 0.307 4.626 4.320 -0.000 0.000 0.257 41 A C 0.554 178.073 177.584 -0.108 0.000 1.095 41 A CA -0.291 51.717 52.037 -0.048 0.000 0.791 41 A CB 0.455 19.431 19.000 -0.039 0.000 1.029 41 A HN 0.001 nan 8.150 nan 0.000 0.489 42 S N -0.219 115.415 115.700 -0.111 0.000 2.566 42 S HA 0.350 4.820 4.470 -0.000 0.000 0.280 42 S C -0.013 174.430 174.600 -0.260 0.000 1.343 42 S CA -0.125 57.946 58.200 -0.214 0.000 1.036 42 S CB 0.472 63.617 63.200 -0.091 0.000 0.866 42 S HN 0.654 nan 8.310 nan 0.000 0.526 43 V N 2.933 122.605 119.914 -0.404 0.000 2.686 43 V HA 0.509 4.628 4.120 -0.000 0.000 0.306 43 V C -0.966 174.977 176.094 -0.252 0.000 1.065 43 V CA -0.702 61.430 62.300 -0.280 0.000 0.894 43 V CB 1.713 33.401 31.823 -0.224 0.000 1.004 43 V HN 0.666 nan 8.190 nan 0.000 0.424 44 L N 4.635 125.801 121.223 -0.096 0.000 2.372 44 L HA 0.851 5.191 4.340 -0.000 0.000 0.274 44 L C -0.162 176.756 176.870 0.080 0.000 0.988 44 L CA 0.282 55.160 54.840 0.063 0.000 0.833 44 L CB 1.889 43.971 42.059 0.040 0.000 1.236 44 L HN 0.779 nan 8.230 nan 0.000 0.410 45 S N 4.551 120.327 115.700 0.126 0.000 2.513 45 S HA 0.933 5.403 4.470 -0.000 0.000 0.299 45 S C -1.205 173.526 174.600 0.219 0.000 1.087 45 S CA -0.524 57.764 58.200 0.148 0.000 1.012 45 S CB 1.934 65.195 63.200 0.101 0.000 1.044 45 S HN 0.465 nan 8.310 nan 0.000 0.485 46 V N 3.327 123.394 119.914 0.254 0.000 2.789 46 V HA 0.593 4.713 4.120 -0.000 0.000 0.311 46 V C -0.068 176.199 176.094 0.289 0.000 1.073 46 V CA -0.950 61.500 62.300 0.250 0.000 0.921 46 V CB 1.946 33.909 31.823 0.233 0.000 1.009 46 V HN 1.005 nan 8.190 nan 0.000 0.426 47 R N 1.964 122.548 120.500 0.141 0.000 2.349 47 R HA 0.621 4.961 4.340 -0.000 0.000 0.299 47 R C 0.494 176.722 176.300 -0.120 0.000 1.027 47 R CA -0.028 56.119 56.100 0.078 0.000 0.958 47 R CB 1.287 31.567 30.300 -0.033 0.000 1.047 47 R HN 0.979 nan 8.270 nan 0.000 0.468 48 G N 1.870 110.395 108.800 -0.458 0.000 2.614 48 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.239 48 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.239 48 G C 0.117 174.865 174.900 -0.255 0.000 1.240 48 G CA -0.454 44.188 45.100 -0.763 0.000 0.842 48 G HN 0.725 nan 8.290 nan 0.000 0.584 49 N N -0.933 117.694 118.700 -0.122 0.000 2.353 49 N HA 0.058 4.797 4.740 -0.000 0.000 0.185 49 N C 0.440 175.939 175.510 -0.018 0.000 1.098 49 N CA 0.010 53.036 53.050 -0.040 0.000 0.872 49 N CB 0.501 39.003 38.487 0.025 0.000 0.970 49 N HN 0.199 nan 8.380 nan 0.000 0.467 50 V N 1.163 121.055 119.914 -0.037 0.000 2.713 50 V HA 0.432 4.552 4.120 -0.000 0.000 0.307 50 V C 0.008 176.073 176.094 -0.048 0.000 1.052 50 V CA -0.738 61.554 62.300 -0.013 0.000 0.967 50 V CB 2.337 34.170 31.823 0.018 0.000 1.019 50 V HN -0.036 nan 8.190 nan 0.000 0.459 51 L N 3.063 124.268 121.223 -0.030 0.000 2.346 51 L HA 0.633 4.973 4.340 -0.000 0.000 0.274 51 L C -0.348 176.505 176.870 -0.028 0.000 1.007 51 L CA -0.337 54.480 54.840 -0.038 0.000 0.818 51 L CB 2.015 44.055 42.059 -0.032 0.000 1.284 51 L HN 0.644 nan 8.230 nan 0.000 0.424 52 E N 2.855 123.035 120.200 -0.033 0.000 2.255 52 E HA 0.226 4.576 4.350 -0.000 0.000 0.256 52 E C -0.804 175.782 176.600 -0.023 0.000 0.887 52 E CA -0.475 55.912 56.400 -0.023 0.000 0.782 52 E CB 0.849 30.534 29.700 -0.025 0.000 1.214 52 E HN 0.669 nan 8.360 nan 0.000 0.417 53 N N 3.242 121.932 118.700 -0.017 0.000 2.699 53 N HA -0.276 4.464 4.740 -0.000 0.000 0.256 53 N C 0.150 175.647 175.510 -0.023 0.000 0.993 53 N CA 0.637 53.677 53.050 -0.017 0.000 0.759 53 N CB -0.797 37.682 38.487 -0.014 0.000 0.906 53 N HN 0.929 nan 8.380 nan 0.000 0.541 57 R N 0.168 120.587 120.500 -0.136 0.000 2.799 57 R HA 0.525 4.865 4.340 -0.000 0.000 0.270 57 R C -0.202 175.899 176.300 -0.333 0.000 1.010 57 R CA -0.781 55.205 56.100 -0.191 0.000 0.916 57 R CB 1.080 31.275 30.300 -0.175 0.000 1.228 57 R HN 0.285 nan 8.270 nan 0.000 0.469 58 F N 0.344 120.165 119.950 -0.216 0.000 2.335 58 F HA 0.159 4.686 4.527 -0.000 0.000 0.296 58 F C 0.652 176.474 175.800 0.037 0.000 1.091 58 F CA 0.698 58.637 58.000 -0.101 0.000 1.399 58 F CB 0.330 39.286 39.000 -0.072 0.000 1.067 58 F HN 0.335 nan 8.300 nan 0.000 0.520 59 F N -2.499 117.518 119.950 0.111 0.000 2.745 59 F HA 0.535 5.062 4.527 -0.000 0.000 0.316 59 F C -0.496 175.340 175.800 0.060 0.000 1.155 59 F CA -2.176 55.867 58.000 0.072 0.000 0.937 59 F CB 0.821 39.840 39.000 0.032 0.000 1.361 59 F HN -0.463 nan 8.300 nan 0.000 0.472 60 R N 1.670 122.373 120.500 0.338 0.000 2.357 60 R HA 0.561 4.901 4.340 -0.000 0.000 0.296 60 R C -0.528 175.966 176.300 0.324 0.000 1.052 60 R CA -0.618 55.611 56.100 0.214 0.000 0.988 60 R CB 0.861 31.262 30.300 0.168 0.000 1.025 60 R HN 0.992 nan 8.270 nan 0.000 0.469 61 R N 3.328 123.957 120.500 0.214 0.000 2.873 61 R HA 0.345 4.685 4.340 -0.000 0.000 0.264 61 R C -0.073 176.321 176.300 0.157 0.000 1.026 61 R CA -0.922 55.345 56.100 0.279 0.000 1.002 61 R CB 0.915 31.389 30.300 0.289 0.000 1.174 61 R HN 0.550 nan 8.270 nan 0.000 0.488 62 L N -0.381 120.920 121.223 0.129 0.000 2.609 62 L HA 0.482 4.821 4.340 -0.000 0.000 0.230 62 L C 0.417 177.311 176.870 0.040 0.000 1.087 62 L CA 0.380 55.263 54.840 0.071 0.000 0.874 62 L CB 0.723 42.817 42.059 0.058 0.000 1.114 62 L HN 0.897 nan 8.230 nan 0.000 0.488 63 A N -0.363 122.478 122.820 0.035 0.000 2.544 63 A HA 0.339 4.659 4.320 -0.000 0.000 0.291 63 A C -1.237 176.349 177.584 0.002 0.000 1.055 63 A CA -0.629 51.413 52.037 0.009 0.000 0.651 63 A CB 0.594 19.587 19.000 -0.011 0.000 1.296 63 A HN 0.004 nan 8.150 nan 0.000 0.431 64 E N 0.060 120.254 120.200 -0.010 0.000 2.480 64 E HA 0.369 4.719 4.350 -0.000 0.000 0.258 64 E C 1.283 177.851 176.600 -0.053 0.000 0.984 64 E CA 1.827 58.218 56.400 -0.016 0.000 0.930 64 E CB 0.137 29.817 29.700 -0.032 0.000 0.936 64 E HN 2.242 nan 8.360 nan 0.000 0.466 65 G N 4.247 113.016 108.800 -0.051 0.000 2.184 65 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.264 65 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.264 65 G C 0.004 174.585 174.900 -0.531 0.000 0.975 65 G CA 0.229 45.216 45.100 -0.189 0.000 0.642 65 G HN 0.446 nan 8.290 nan 0.000 0.536 66 I N 0.587 120.905 120.570 -0.420 0.000 2.447 66 I HA 0.517 4.687 4.170 -0.000 0.000 0.287 66 I C -0.123 175.879 176.117 -0.192 0.000 1.023 66 I CA -1.258 59.790 61.300 -0.421 0.000 1.083 66 I CB 1.085 38.990 38.000 -0.157 0.000 1.245 66 I HN 0.033 nan 8.210 nan 0.000 0.434 67 F N 3.060 123.082 119.950 0.119 0.000 2.450 67 F HA 0.301 4.827 4.527 -0.000 0.000 0.332 67 F C 0.916 176.785 175.800 0.115 0.000 1.093 67 F CA -1.057 57.051 58.000 0.179 0.000 1.003 67 F CB 1.453 40.556 39.000 0.171 0.000 1.151 67 F HN 0.372 nan 8.300 nan 0.000 0.474 68 D N 2.769 123.379 120.400 0.350 0.000 2.349 68 D HA -0.046 4.593 4.640 -0.000 0.000 0.266 68 D C 0.837 177.240 176.300 0.172 0.000 1.293 68 D CA 0.512 54.638 54.000 0.210 0.000 0.926 68 D CB 0.770 41.687 40.800 0.194 0.000 1.090 68 D HN 0.734 nan 8.370 nan 0.000 0.502 69 E N 2.892 123.167 120.200 0.125 0.000 2.152 69 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 69 E C 1.317 177.955 176.600 0.063 0.000 0.983 69 E CA 0.505 56.958 56.400 0.089 0.000 0.818 69 E CB 0.279 30.030 29.700 0.084 0.000 0.758 69 E HN 0.587 nan 8.360 nan 0.000 0.467 70 E N 0.226 120.468 120.200 0.069 0.000 2.150 70 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 70 E C 1.285 177.938 176.600 0.088 0.000 0.985 70 E CA 1.205 57.643 56.400 0.063 0.000 0.814 70 E CB 0.109 29.834 29.700 0.040 0.000 0.752 70 E HN 0.193 nan 8.360 nan 0.000 0.466 71 D N -0.203 120.258 120.400 0.102 0.000 2.162 71 D HA -0.105 4.535 4.640 -0.000 0.000 0.205 71 D C 2.013 178.394 176.300 0.135 0.000 0.964 71 D CA 0.290 54.387 54.000 0.162 0.000 0.847 71 D CB 0.019 40.934 40.800 0.191 0.000 0.988 71 D HN 0.099 nan 8.370 nan 0.000 0.480 72 L N 0.626 121.830 121.223 -0.032 0.000 2.013 72 L HA -0.132 4.207 4.340 -0.000 0.000 0.212 72 L C 2.052 178.798 176.870 -0.206 0.000 1.073 72 L CA 1.615 56.242 54.840 -0.356 0.000 0.753 72 L CB -0.531 41.171 42.059 -0.594 0.000 0.890 72 L HN 0.143 nan 8.230 nan 0.000 0.432 73 I N -1.342 119.162 120.570 -0.110 0.000 2.163 73 I HA -0.342 3.828 4.170 -0.000 0.000 0.243 73 I C 2.394 178.481 176.117 -0.050 0.000 1.085 73 I CA 1.873 63.081 61.300 -0.154 0.000 1.347 73 I CB -0.532 37.441 38.000 -0.046 0.000 1.044 73 I HN 0.326 nan 8.210 nan 0.000 0.408 74 F N 1.952 121.866 119.950 -0.061 0.000 2.134 74 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 74 F C 2.612 178.417 175.800 0.008 0.000 1.097 74 F CA 1.562 59.555 58.000 -0.012 0.000 1.264 74 F CB -0.188 38.821 39.000 0.015 0.000 1.001 74 F HN -0.111 nan 8.300 nan 0.000 0.479 75 R N -0.194 120.336 120.500 0.050 0.000 2.148 75 R HA -0.021 4.319 4.340 -0.000 0.000 0.223 75 R C 2.032 178.302 176.300 -0.050 0.000 1.088 75 R CA 1.470 57.577 56.100 0.013 0.000 0.985 75 R CB -1.589 28.842 30.300 0.218 0.000 0.880 75 R HN 0.299 nan 8.270 nan 0.000 0.451 76 T N 1.197 115.702 114.554 -0.081 0.000 2.812 76 T HA -0.099 4.251 4.350 -0.000 0.000 0.264 76 T C 1.829 176.517 174.700 -0.020 0.000 1.042 76 T CA 1.310 63.376 62.100 -0.056 0.000 1.140 76 T CB 0.017 68.807 68.868 -0.130 0.000 0.870 76 T HN 0.248 nan 8.240 nan 0.000 0.445 77 K N 1.144 121.500 120.400 -0.074 0.000 2.057 77 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 77 K C 2.371 178.860 176.600 -0.186 0.000 1.049 77 K CA 1.462 57.707 56.287 -0.069 0.000 0.931 77 K CB -0.038 32.407 32.500 -0.091 0.000 0.714 77 K HN 0.426 nan 8.250 nan 0.000 0.440 78 E N 0.239 120.262 120.200 -0.296 0.000 2.072 78 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 78 E C 2.030 178.591 176.600 -0.066 0.000 0.985 78 E CA 0.865 57.114 56.400 -0.251 0.000 0.801 78 E CB -0.039 29.429 29.700 -0.387 0.000 0.750 78 E HN 0.264 nan 8.360 nan 0.000 0.452 79 L N 1.694 122.897 121.223 -0.034 0.000 2.056 79 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 79 L C 2.019 178.925 176.870 0.060 0.000 1.078 79 L CA 1.916 56.790 54.840 0.056 0.000 0.749 79 L CB -0.848 41.237 42.059 0.043 0.000 0.901 79 L HN 0.132 nan 8.230 nan 0.000 0.433 80 N N -0.234 118.427 118.700 -0.065 0.000 2.069 80 N HA -0.261 4.479 4.740 -0.000 0.000 0.191 80 N C 1.904 177.328 175.510 -0.143 0.000 1.031 80 N CA 1.607 54.547 53.050 -0.184 0.000 0.852 80 N CB -0.142 38.031 38.487 -0.523 0.000 1.018 80 N HN 0.430 nan 8.380 nan 0.000 0.423 81 E N -0.579 119.551 120.200 -0.117 0.000 2.110 81 E HA -0.118 4.231 4.350 -0.000 0.000 0.193 81 E C 1.722 178.314 176.600 -0.013 0.000 0.988 81 E CA 0.750 57.104 56.400 -0.077 0.000 0.804 81 E CB -0.593 29.069 29.700 -0.064 0.000 0.745 81 E HN 0.460 nan 8.360 nan 0.000 0.458 82 F N 0.510 120.412 119.950 -0.079 0.000 2.161 82 F HA -0.132 4.394 4.527 -0.000 0.000 0.300 82 F C 1.662 177.441 175.800 -0.036 0.000 1.089 82 F CA 1.318 59.288 58.000 -0.048 0.000 1.282 82 F CB -0.157 38.831 39.000 -0.020 0.000 1.010 82 F HN 0.037 nan 8.300 nan 0.000 0.485 83 L N -0.187 121.001 121.223 -0.059 0.000 2.046 83 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 83 L C 2.171 178.927 176.870 -0.190 0.000 1.077 83 L CA 1.363 56.145 54.840 -0.097 0.000 0.747 83 L CB -0.936 41.148 42.059 0.041 0.000 0.896 83 L HN 0.033 nan 8.230 nan 0.000 0.432 84 D N -0.014 120.281 120.400 -0.175 0.000 2.116 84 D HA -0.186 4.454 4.640 -0.000 0.000 0.193 84 D C 2.228 178.368 176.300 -0.267 0.000 0.998 84 D CA 1.175 55.059 54.000 -0.194 0.000 0.836 84 D CB -0.068 40.643 40.800 -0.149 0.000 0.951 84 D HN 0.237 nan 8.370 nan 0.000 0.449 85 E N 0.058 120.084 120.200 -0.290 0.000 2.158 85 E HA 0.026 4.376 4.350 -0.000 0.000 0.191 85 E C 1.986 178.322 176.600 -0.440 0.000 0.982 85 E CA 0.611 56.826 56.400 -0.309 0.000 0.823 85 E CB -0.206 29.360 29.700 -0.223 0.000 0.766 85 E HN 0.234 nan 8.360 nan 0.000 0.468 86 A N 1.313 123.773 122.820 -0.601 0.000 1.897 86 A HA 0.056 4.376 4.320 -0.000 0.000 0.215 86 A C 2.385 179.606 177.584 -0.605 0.000 1.181 86 A CA 1.549 53.264 52.037 -0.536 0.000 0.620 86 A CB -0.448 18.169 19.000 -0.638 0.000 0.821 86 A HN 0.237 nan 8.150 nan 0.000 0.443 87 A N -0.044 122.217 122.820 -0.932 0.000 1.933 87 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 87 A C 2.097 179.172 177.584 -0.849 0.000 1.175 87 A CA 1.816 52.895 52.037 -1.595 0.000 0.628 87 A CB -0.381 18.013 19.000 -1.009 0.000 0.814 87 A HN 0.526 nan 8.150 nan 0.000 0.444 88 K N -0.947 119.129 120.400 -0.540 0.000 2.155 88 K HA -0.118 4.202 4.320 -0.000 0.000 0.203 88 K C 2.081 178.464 176.600 -0.363 0.000 1.052 88 K CA 1.358 57.422 56.287 -0.371 0.000 0.948 88 K CB 0.010 32.345 32.500 -0.276 0.000 0.728 88 K HN 0.524 nan 8.250 nan 0.000 0.448 89 E N 0.161 120.096 120.200 -0.443 0.000 2.051 89 E HA -0.115 4.234 4.350 -0.000 0.000 0.189 89 E C 1.031 177.274 176.600 -0.596 0.000 0.979 89 E CA 1.421 57.509 56.400 -0.520 0.000 0.803 89 E CB -0.027 29.283 29.700 -0.649 0.000 0.761 89 E HN 0.333 nan 8.360 nan 0.000 0.451 90 Y N 0.477 120.538 120.300 -0.398 0.000 2.457 90 Y HA 0.293 4.843 4.550 -0.000 0.000 0.263 90 Y C -0.024 175.714 175.900 -0.270 0.000 1.164 90 Y CA -0.023 57.833 58.100 -0.406 0.000 1.274 90 Y CB 0.684 38.579 38.460 -0.941 0.000 1.097 90 Y HN -0.193 nan 8.280 nan 0.000 0.523 91 K N 0.207 120.468 120.400 -0.231 0.000 3.161 91 K HA -0.201 4.118 4.320 -0.000 0.000 0.270 91 K C -0.865 175.732 176.600 -0.005 0.000 1.115 91 K CA 0.586 56.794 56.287 -0.132 0.000 0.789 91 K CB -2.667 29.815 32.500 -0.030 0.000 1.256 91 K HN 0.496 nan 8.250 nan 0.000 0.492 92 F N -1.189 118.738 119.950 -0.039 0.000 2.557 92 F HA 0.636 5.163 4.527 -0.000 0.000 0.336 92 F C 0.381 176.177 175.800 -0.007 0.000 1.058 92 F CA -1.901 56.114 58.000 0.024 0.000 0.988 92 F CB 0.674 39.734 39.000 0.099 0.000 1.275 92 F HN -0.110 nan 8.300 nan 0.000 0.488 93 D N 1.390 121.998 120.400 0.346 0.000 2.402 93 D HA 0.106 4.746 4.640 -0.000 0.000 0.235 93 D C 1.321 177.747 176.300 0.210 0.000 1.226 93 D CA -0.081 54.022 54.000 0.172 0.000 0.918 93 D CB 0.574 41.452 40.800 0.131 0.000 1.043 93 D HN 0.674 nan 8.370 nan 0.000 0.506 94 R N 3.194 123.729 120.500 0.057 0.000 2.185 94 R HA -0.121 4.219 4.340 -0.000 0.000 0.247 94 R C 0.627 176.973 176.300 0.078 0.000 1.159 94 R CA 1.411 57.545 56.100 0.057 0.000 0.988 94 R CB -0.122 30.136 30.300 -0.069 0.000 0.871 94 R HN 0.318 nan 8.270 nan 0.000 0.458 95 N N -0.183 118.552 118.700 0.057 0.000 2.270 95 N HA -0.016 4.724 4.740 -0.000 0.000 0.198 95 N C -0.301 175.242 175.510 0.054 0.000 1.117 95 N CA 0.248 53.327 53.050 0.048 0.000 0.845 95 N CB 0.340 38.846 38.487 0.031 0.000 0.980 95 N HN 0.136 nan 8.380 nan 0.000 0.486 96 N N 0.689 119.428 118.700 0.065 0.000 2.610 96 N HA 0.288 5.027 4.740 -0.000 0.000 0.307 96 N C -1.282 174.227 175.510 -0.001 0.000 1.813 96 N CA -0.132 52.934 53.050 0.027 0.000 0.901 96 N CB 0.220 38.721 38.487 0.023 0.000 1.354 96 N HN 0.022 nan 8.380 nan 0.000 0.491 97 I N 0.444 121.025 120.570 0.018 0.000 2.336 97 I HA 0.343 4.513 4.170 -0.000 0.000 0.292 97 I C -0.275 175.827 176.117 -0.024 0.000 0.991 97 I CA -0.960 60.338 61.300 -0.003 0.000 1.227 97 I CB 1.786 39.811 38.000 0.042 0.000 1.366 97 I HN -0.230 nan 8.210 nan 0.000 0.466 98 V N 5.963 125.840 119.914 -0.062 0.000 2.409 98 V HA 0.540 4.660 4.120 -0.000 0.000 0.291 98 V C 0.379 176.482 176.094 0.015 0.000 1.020 98 V CA -0.571 61.714 62.300 -0.024 0.000 0.848 98 V CB 1.605 33.361 31.823 -0.112 0.000 0.990 98 V HN 0.850 nan 8.190 nan 0.000 0.430 99 A N 6.427 129.279 122.820 0.052 0.000 2.327 99 A HA 0.816 5.136 4.320 -0.000 0.000 0.283 99 A C -0.444 177.163 177.584 0.039 0.000 1.127 99 A CA -0.306 51.749 52.037 0.029 0.000 0.810 99 A CB 0.284 19.296 19.000 0.019 0.000 1.066 99 A HN 0.782 nan 8.150 nan 0.000 0.492 100 I N 2.367 122.952 120.570 0.024 0.000 2.420 100 I HA 0.481 4.651 4.170 -0.000 0.000 0.282 100 I C 0.561 176.726 176.117 0.080 0.000 1.019 100 I CA -0.144 61.185 61.300 0.049 0.000 1.130 100 I CB 1.810 39.836 38.000 0.043 0.000 1.262 100 I HN 0.710 nan 8.210 nan 0.000 0.454 101 G N 4.545 113.400 108.800 0.092 0.000 2.482 101 G HA2 0.556 4.516 3.960 -0.000 0.000 0.317 101 G HA3 0.556 4.516 3.960 -0.000 0.000 0.317 101 G C -2.146 172.913 174.900 0.266 0.000 1.241 101 G CA -0.407 44.755 45.100 0.103 0.000 0.967 101 G HN 0.346 nan 8.290 nan 0.000 0.482 102 Y N 1.942 122.305 120.300 0.107 0.000 2.376 102 Y HA 0.561 5.111 4.550 -0.000 0.000 0.340 102 Y C 0.835 176.795 175.900 0.101 0.000 0.965 102 Y CA -0.088 58.094 58.100 0.135 0.000 1.078 102 Y CB 1.756 40.270 38.460 0.090 0.000 1.193 102 Y HN 1.034 nan 8.280 nan 0.000 0.452 103 S N 3.303 118.814 115.700 -0.316 0.000 4.139 103 S HA -0.407 4.062 4.470 -0.000 0.000 0.603 103 S C 1.774 176.318 174.600 -0.092 0.000 1.897 103 S CA 1.917 59.924 58.200 -0.322 0.000 4.241 103 S CB -1.635 61.172 63.200 -0.655 0.000 0.221 103 S HN 1.069 nan 8.310 nan 0.000 0.488 104 N N 1.243 119.890 118.700 -0.088 0.000 2.091 104 N HA -0.160 4.580 4.740 -0.000 0.000 0.193 104 N C 1.809 177.284 175.510 -0.058 0.000 1.021 104 N CA 1.933 54.937 53.050 -0.076 0.000 0.862 104 N CB -0.999 37.437 38.487 -0.085 0.000 1.018 104 N HN 0.642 nan 8.380 nan 0.000 0.429 105 G N 0.205 108.974 108.800 -0.053 0.000 2.408 105 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.217 105 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.217 105 G C 1.635 176.422 174.900 -0.188 0.000 1.150 105 G CA 0.885 45.828 45.100 -0.263 0.000 0.776 105 G HN 0.500 nan 8.290 nan 0.000 0.542 106 A N 1.417 124.208 122.820 -0.048 0.000 1.940 106 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 106 A C 2.264 179.814 177.584 -0.058 0.000 1.176 106 A CA 1.940 53.966 52.037 -0.019 0.000 0.631 106 A CB -0.415 18.616 19.000 0.053 0.000 0.814 106 A HN 0.358 nan 8.150 nan 0.000 0.446 107 N N -0.403 118.270 118.700 -0.045 0.000 2.188 107 N HA -0.074 4.665 4.740 -0.000 0.000 0.184 107 N C 1.560 177.005 175.510 -0.108 0.000 1.018 107 N CA 1.396 54.414 53.050 -0.054 0.000 0.858 107 N CB -0.357 38.135 38.487 0.009 0.000 0.989 107 N HN 0.626 nan 8.380 nan 0.000 0.426 108 I N 0.333 120.854 120.570 -0.081 0.000 2.876 108 I HA -0.014 4.156 4.170 -0.000 0.000 0.264 108 I C 1.883 177.917 176.117 -0.139 0.000 1.204 108 I CA 0.201 61.427 61.300 -0.123 0.000 1.485 108 I CB 0.077 38.004 38.000 -0.122 0.000 1.103 108 I HN -0.003 nan 8.210 nan 0.000 0.446 109 A N 0.767 123.498 122.820 -0.148 0.000 1.873 109 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 109 A C 2.467 180.026 177.584 -0.043 0.000 1.186 109 A CA 1.540 53.530 52.037 -0.078 0.000 0.616 109 A CB -1.008 17.952 19.000 -0.067 0.000 0.823 109 A HN 0.479 nan 8.150 nan 0.000 0.442 110 A N -0.825 121.936 122.820 -0.097 0.000 1.978 110 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 110 A C 2.442 179.881 177.584 -0.242 0.000 1.170 110 A CA 2.210 54.154 52.037 -0.155 0.000 0.636 110 A CB -0.778 18.067 19.000 -0.258 0.000 0.810 110 A HN 0.559 nan 8.150 nan 0.000 0.448 111 S N -0.697 114.887 115.700 -0.193 0.000 2.371 111 S HA -0.029 4.441 4.470 -0.000 0.000 0.224 111 S C 1.925 176.648 174.600 0.204 0.000 1.029 111 S CA 1.034 59.187 58.200 -0.080 0.000 0.978 111 S CB -0.464 62.673 63.200 -0.105 0.000 0.833 111 S HN 0.506 nan 8.310 nan 0.000 0.466 112 L N 1.255 122.571 121.223 0.155 0.000 1.990 112 L HA -0.172 4.167 4.340 -0.000 0.000 0.213 112 L C 2.487 179.536 176.870 0.299 0.000 1.072 112 L CA 1.548 56.548 54.840 0.268 0.000 0.755 112 L CB -0.736 41.416 42.059 0.156 0.000 0.889 112 L HN 0.364 nan 8.230 nan 0.000 0.432 113 L N -1.487 119.872 121.223 0.227 0.000 2.013 113 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 113 L C 2.598 179.642 176.870 0.290 0.000 1.073 113 L CA 1.384 56.374 54.840 0.250 0.000 0.753 113 L CB -0.674 41.539 42.059 0.255 0.000 0.890 113 L HN 0.142 nan 8.230 nan 0.000 0.432 114 F N -0.396 119.530 119.950 -0.041 0.000 2.216 114 F HA -0.174 4.353 4.527 -0.000 0.000 0.300 114 F C 2.447 178.066 175.800 -0.301 0.000 1.085 114 F CA 1.372 59.256 58.000 -0.194 0.000 1.326 114 F CB -0.771 38.039 39.000 -0.316 0.000 1.027 114 F HN 0.153 nan 8.300 nan 0.000 0.497 115 H N -3.925 115.159 119.070 0.025 0.000 2.520 115 H HA 0.142 4.698 4.556 -0.000 0.000 0.279 115 H C -0.540 174.463 175.328 -0.542 0.000 0.990 115 H CA 0.689 56.532 56.048 -0.342 0.000 1.288 115 H CB 0.208 29.624 29.762 -0.576 0.000 1.446 115 H HN 0.039 nan 8.280 nan 0.000 0.538 116 Y N 0.582 120.980 120.300 0.164 0.000 2.322 116 Y HA 0.100 4.650 4.550 -0.000 0.000 0.324 116 Y C 0.626 176.572 175.900 0.076 0.000 1.027 116 Y CA -0.863 57.299 58.100 0.102 0.000 1.179 116 Y CB 1.291 39.805 38.460 0.091 0.000 1.136 116 Y HN 0.207 nan 8.280 nan 0.000 0.449 117 E N -0.119 120.190 120.200 0.182 0.000 2.333 117 E HA -0.171 4.178 4.350 -0.000 0.000 0.198 117 E C 0.290 176.968 176.600 0.130 0.000 1.007 117 E CA 1.445 57.920 56.400 0.124 0.000 0.845 117 E CB 0.093 29.837 29.700 0.074 0.000 0.766 117 E HN 0.473 nan 8.360 nan 0.000 0.507 118 N N 0.173 118.963 118.700 0.151 0.000 2.236 118 N HA 0.187 4.927 4.740 -0.000 0.000 0.196 118 N C 1.243 176.803 175.510 0.082 0.000 1.114 118 N CA 0.695 53.805 53.050 0.100 0.000 0.859 118 N CB 0.646 39.177 38.487 0.073 0.000 0.982 118 N HN 0.292 nan 8.380 nan 0.000 0.493 119 A N 0.880 123.770 122.820 0.116 0.000 1.865 119 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 119 A C 0.897 178.526 177.584 0.075 0.000 1.191 119 A CA 1.082 53.160 52.037 0.067 0.000 0.623 119 A CB -0.226 18.843 19.000 0.116 0.000 0.826 119 A HN 0.194 nan 8.150 nan 0.000 0.444 120 L N -3.070 118.214 121.223 0.102 0.000 2.323 120 L HA 0.478 4.818 4.340 -0.000 0.000 0.265 120 L C 0.765 177.700 176.870 0.109 0.000 1.012 120 L CA -0.708 54.190 54.840 0.097 0.000 0.820 120 L CB 1.845 43.968 42.059 0.107 0.000 1.334 120 L HN 0.114 nan 8.230 nan 0.000 0.427 121 K N 0.419 120.879 120.400 0.100 0.000 2.211 121 K HA 0.329 4.649 4.320 -0.000 0.000 0.201 121 K C 0.343 177.083 176.600 0.233 0.000 1.052 121 K CA 0.786 57.152 56.287 0.133 0.000 0.973 121 K CB 0.407 32.953 32.500 0.077 0.000 0.766 121 K HN 0.807 nan 8.250 nan 0.000 0.466 122 G N -1.600 107.341 108.800 0.236 0.000 2.550 122 G HA2 0.652 4.612 3.960 -0.000 0.000 0.293 122 G HA3 0.652 4.612 3.960 -0.000 0.000 0.293 122 G C -1.816 173.269 174.900 0.308 0.000 1.402 122 G CA -0.430 44.902 45.100 0.385 0.000 0.784 122 G HN 0.208 nan 8.290 nan 0.000 0.482 123 A N -0.967 122.071 122.820 0.364 0.000 2.549 123 A HA 0.761 5.081 4.320 -0.000 0.000 0.297 123 A C -1.277 176.412 177.584 0.174 0.000 1.061 123 A CA -0.507 51.661 52.037 0.219 0.000 0.690 123 A CB 1.890 20.960 19.000 0.118 0.000 1.287 123 A HN 1.487 nan 8.150 nan 0.000 0.402 124 V N 2.249 122.214 119.914 0.086 0.000 2.370 124 V HA 0.451 4.571 4.120 -0.000 0.000 0.279 124 V C -0.512 175.496 176.094 -0.143 0.000 1.029 124 V CA -0.143 62.114 62.300 -0.072 0.000 0.870 124 V CB 0.932 32.694 31.823 -0.101 0.000 0.984 124 V HN 0.650 nan 8.190 nan 0.000 0.451 125 L N 5.272 126.377 121.223 -0.197 0.000 2.318 125 L HA 0.499 4.839 4.340 -0.000 0.000 0.277 125 L C -0.322 176.442 176.870 -0.178 0.000 1.008 125 L CA -0.547 54.205 54.840 -0.147 0.000 0.846 125 L CB 0.866 42.859 42.059 -0.111 0.000 1.220 125 L HN 0.592 nan 8.230 nan 0.000 0.423 126 H N 4.683 123.830 119.070 0.128 0.000 2.911 126 H HA 0.199 4.755 4.556 -0.000 0.000 0.273 126 H C -0.079 175.451 175.328 0.337 0.000 1.157 126 H CA -0.229 55.966 56.048 0.244 0.000 1.402 126 H CB 0.209 30.193 29.762 0.370 0.000 1.463 126 H HN 0.566 nan 8.280 nan 0.000 0.475 127 H N 0.562 119.713 119.070 0.135 0.000 2.827 127 H HA -0.109 4.447 4.556 -0.000 0.000 0.330 127 H C -2.437 172.932 175.328 0.067 0.000 1.236 127 H CA -0.132 55.968 56.048 0.086 0.000 1.165 127 H CB -1.102 28.692 29.762 0.053 0.000 1.532 127 H HN 0.529 nan 8.280 nan 0.000 0.434 131 P HA -0.027 nan 4.420 nan 0.000 0.217 131 P C 0.398 177.703 177.300 0.008 0.000 1.150 131 P CA 0.911 63.914 63.100 -0.162 0.000 0.832 131 P CB 0.788 32.169 31.700 -0.533 0.000 0.787 132 R N -1.307 119.187 120.500 -0.010 0.000 2.634 132 R HA 0.447 4.787 4.340 -0.000 0.000 0.263 132 R C -0.853 175.547 176.300 0.167 0.000 1.060 132 R CA -0.642 55.519 56.100 0.103 0.000 0.898 132 R CB 2.017 32.369 30.300 0.086 0.000 1.253 132 R HN -0.134 nan 8.270 nan 0.000 0.461 133 R N 0.800 121.371 120.500 0.118 0.000 2.888 133 R HA 0.703 5.043 4.340 -0.000 0.000 0.266 133 R C -0.522 175.814 176.300 0.060 0.000 1.020 133 R CA -0.306 55.851 56.100 0.096 0.000 0.963 133 R CB 1.994 32.337 30.300 0.072 0.000 1.197 133 R HN 0.901 nan 8.270 nan 0.000 0.481 137 L N 2.403 123.489 121.223 -0.229 0.000 2.473 137 L HA 0.647 4.987 4.340 -0.000 0.000 0.268 137 L C 0.787 177.550 176.870 -0.179 0.000 1.215 137 L CA -0.213 54.449 54.840 -0.296 0.000 0.823 137 L CB 0.339 42.112 42.059 -0.476 0.000 1.099 137 L HN 0.855 nan 8.230 nan 0.000 0.483 138 A N 1.979 124.715 122.820 -0.140 0.000 2.448 138 A HA 0.018 4.338 4.320 -0.000 0.000 0.239 138 A C 0.308 177.856 177.584 -0.059 0.000 1.080 138 A CA -0.266 51.732 52.037 -0.066 0.000 0.779 138 A CB -0.059 18.935 19.000 -0.010 0.000 1.026 138 A HN 0.794 nan 8.150 nan 0.000 0.499 139 N N 0.963 119.646 118.700 -0.027 0.000 2.416 139 N HA 0.166 4.906 4.740 -0.000 0.000 0.265 139 N C -0.274 175.239 175.510 0.004 0.000 1.195 139 N CA 0.130 53.169 53.050 -0.018 0.000 0.943 139 N CB 0.006 38.488 38.487 -0.008 0.000 1.115 139 N HN 0.510 nan 8.380 nan 0.000 0.481 140 L N 2.327 123.551 121.223 0.002 0.000 2.984 140 L HA 0.391 4.731 4.340 -0.000 0.000 0.246 140 L C 0.772 177.662 176.870 0.034 0.000 1.268 140 L CA -0.631 54.227 54.840 0.030 0.000 1.054 140 L CB -0.140 41.941 42.059 0.037 0.000 1.393 140 L HN 0.456 nan 8.230 nan 0.000 0.532 141 A N 0.294 123.127 122.820 0.023 0.000 2.546 141 A HA 0.411 4.731 4.320 -0.000 0.000 0.243 141 A C 1.462 179.066 177.584 0.034 0.000 1.063 141 A CA 0.894 52.944 52.037 0.023 0.000 0.757 141 A CB -0.122 18.886 19.000 0.014 0.000 0.991 141 A HN 0.728 nan 8.150 nan 0.000 0.503 142 G N 1.713 110.534 108.800 0.035 0.000 2.176 142 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.253 142 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.253 142 G C 0.167 175.106 174.900 0.065 0.000 0.979 142 G CA 0.706 45.829 45.100 0.038 0.000 0.641 142 G HN 0.855 nan 8.290 nan 0.000 0.530 143 K N 0.501 120.952 120.400 0.086 0.000 2.156 143 K HA 0.671 4.991 4.320 -0.000 0.000 0.254 143 K C -0.452 176.249 176.600 0.167 0.000 0.950 143 K CA -0.434 55.935 56.287 0.136 0.000 0.849 143 K CB 1.703 34.284 32.500 0.135 0.000 1.100 143 K HN 0.093 nan 8.250 nan 0.000 0.434 144 S N 1.237 117.093 115.700 0.260 0.000 2.473 144 S HA 0.494 4.964 4.470 -0.000 0.000 0.307 144 S C -0.918 174.017 174.600 0.558 0.000 1.094 144 S CA -0.824 57.601 58.200 0.375 0.000 1.070 144 S CB 1.533 64.890 63.200 0.262 0.000 1.019 144 S HN 0.259 nan 8.310 nan 0.000 0.480 145 V N 3.555 123.728 119.914 0.431 0.000 2.588 145 V HA 0.534 4.654 4.120 -0.000 0.000 0.304 145 V C -1.159 174.819 176.094 -0.193 0.000 1.042 145 V CA -0.781 61.619 62.300 0.167 0.000 0.877 145 V CB 1.599 33.469 31.823 0.080 0.000 0.996 145 V HN 0.858 nan 8.190 nan 0.000 0.425 146 F N 5.670 125.142 119.950 -0.796 0.000 2.426 146 F HA 0.725 5.251 4.527 -0.000 0.000 0.348 146 F C -0.449 174.989 175.800 -0.602 0.000 1.124 146 F CA -0.541 56.812 58.000 -1.079 0.000 1.008 146 F CB 0.977 38.902 39.000 -1.792 0.000 1.139 146 F HN 0.350 nan 8.300 nan 0.000 0.452 147 I N 5.964 125.989 120.570 -0.909 0.000 2.378 147 I HA 0.560 4.730 4.170 -0.000 0.000 0.291 147 I C -0.448 175.132 176.117 -0.895 0.000 0.992 147 I CA -0.864 60.019 61.300 -0.696 0.000 1.154 147 I CB 1.747 39.446 38.000 -0.502 0.000 1.315 147 I HN 0.729 nan 8.210 nan 0.000 0.448 148 A N 5.524 127.987 122.820 -0.594 0.000 2.273 148 A HA 0.891 5.211 4.320 -0.000 0.000 0.315 148 A C -0.390 176.830 177.584 -0.607 0.000 1.256 148 A CA -0.350 51.425 52.037 -0.437 0.000 0.851 148 A CB 0.902 19.899 19.000 -0.006 0.000 1.172 148 A HN 0.801 nan 8.150 nan 0.000 0.508 149 A N 1.707 124.120 122.820 -0.678 0.000 2.430 149 A HA 0.917 5.237 4.320 -0.000 0.000 0.300 149 A C 0.181 177.651 177.584 -0.190 0.000 1.124 149 A CA -0.220 51.434 52.037 -0.639 0.000 0.766 149 A CB 1.450 20.024 19.000 -0.710 0.000 1.328 149 A HN 1.689 nan 8.150 nan 0.000 0.424 150 G N -0.701 108.187 108.800 0.147 0.000 2.372 150 G HA2 0.450 4.410 3.960 -0.000 0.000 0.323 150 G HA3 0.450 4.410 3.960 -0.000 0.000 0.323 150 G C 0.762 175.916 174.900 0.424 0.000 1.152 150 G CA 0.427 45.751 45.100 0.372 0.000 0.906 150 G HN 1.169 nan 8.290 nan 0.000 0.460 151 T N -0.357 114.404 114.554 0.346 0.000 2.904 151 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 151 T C 1.069 175.827 174.700 0.097 0.000 1.059 151 T CA 1.009 63.193 62.100 0.141 0.000 1.137 151 T CB -0.094 68.763 68.868 -0.019 0.000 0.879 151 T HN 0.503 nan 8.240 nan 0.000 0.467 152 N N 1.185 119.961 118.700 0.127 0.000 2.908 152 N HA 0.195 4.935 4.740 -0.000 0.000 0.316 152 N C -1.483 174.101 175.510 0.124 0.000 1.619 152 N CA -0.484 52.623 53.050 0.095 0.000 1.045 152 N CB 0.289 38.821 38.487 0.075 0.000 1.357 152 N HN 0.287 nan 8.380 nan 0.000 0.501 153 D N 1.566 122.055 120.400 0.149 0.000 2.349 153 D HA 0.241 4.881 4.640 -0.000 0.000 0.232 153 D C -1.465 174.896 176.300 0.101 0.000 1.071 153 D CA -1.471 52.627 54.000 0.164 0.000 0.832 153 D CB 2.646 43.599 40.800 0.254 0.000 1.086 153 D HN 0.133 nan 8.370 nan 0.000 0.504 154 P HA 0.055 nan 4.420 nan 0.000 0.229 154 P C 1.515 178.810 177.300 -0.007 0.000 1.160 154 P CA 0.335 63.448 63.100 0.023 0.000 0.777 154 P CB 0.973 32.680 31.700 0.011 0.000 0.814 155 I N -0.324 120.228 120.570 -0.031 0.000 2.556 155 I HA -0.007 4.163 4.170 -0.000 0.000 0.251 155 I C 0.648 176.761 176.117 -0.006 0.000 1.105 155 I CA 0.660 61.899 61.300 -0.101 0.000 1.436 155 I CB 0.113 37.878 38.000 -0.392 0.000 1.139 155 I HN -0.006 nan 8.210 nan 0.000 0.438 156 C N 0.644 119.996 119.300 0.087 0.000 2.383 156 C HA 0.635 5.094 4.460 -0.000 0.000 0.330 156 C C 0.632 175.708 174.990 0.143 0.000 1.168 156 C CA -1.520 57.573 59.018 0.124 0.000 1.374 156 C CB -0.289 27.557 27.740 0.176 0.000 2.014 156 C HN 0.391 nan 8.230 nan 0.000 0.439 157 S N 2.519 118.283 115.700 0.106 0.000 2.589 157 S HA 0.273 4.743 4.470 -0.000 0.000 0.265 157 S C 1.084 175.780 174.600 0.159 0.000 1.342 157 S CA 0.378 58.644 58.200 0.110 0.000 1.005 157 S CB 0.764 64.006 63.200 0.069 0.000 0.909 157 S HN 1.487 nan 8.310 nan 0.000 0.555 158 S N 0.917 116.720 115.700 0.171 0.000 2.496 158 S HA 0.142 4.612 4.470 -0.000 0.000 0.224 158 S C 1.868 176.595 174.600 0.212 0.000 0.996 158 S CA 0.223 58.592 58.200 0.282 0.000 0.927 158 S CB -0.835 62.464 63.200 0.164 0.000 0.774 158 S HN 1.056 nan 8.310 nan 0.000 0.524 159 A N 2.041 124.930 122.820 0.115 0.000 1.898 159 A HA -0.061 4.258 4.320 -0.000 0.000 0.216 159 A C 2.139 179.780 177.584 0.095 0.000 1.181 159 A CA 1.702 53.791 52.037 0.086 0.000 0.620 159 A CB -0.864 18.167 19.000 0.051 0.000 0.819 159 A HN 0.559 nan 8.150 nan 0.000 0.442 160 E N 0.411 120.668 120.200 0.095 0.000 2.023 160 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 160 E C 2.211 178.865 176.600 0.089 0.000 1.003 160 E CA 1.945 58.397 56.400 0.085 0.000 0.809 160 E CB -0.364 29.385 29.700 0.082 0.000 0.755 160 E HN 0.481 nan 8.360 nan 0.000 0.449 161 S N 0.124 115.887 115.700 0.106 0.000 2.370 161 S HA -0.236 4.234 4.470 -0.000 0.000 0.226 161 S C 1.912 176.542 174.600 0.051 0.000 1.033 161 S CA 1.458 59.680 58.200 0.037 0.000 1.011 161 S CB -0.467 62.714 63.200 -0.032 0.000 0.852 161 S HN 0.340 nan 8.310 nan 0.000 0.457 162 E N 1.546 121.832 120.200 0.142 0.000 2.051 162 E HA -0.172 4.177 4.350 -0.000 0.000 0.192 162 E C 2.013 178.659 176.600 0.077 0.000 0.991 162 E CA 1.511 57.988 56.400 0.128 0.000 0.799 162 E CB -0.309 29.484 29.700 0.155 0.000 0.748 162 E HN 0.591 nan 8.360 nan 0.000 0.449 163 E N -0.414 119.832 120.200 0.076 0.000 2.097 163 E HA -0.233 4.116 4.350 -0.000 0.000 0.196 163 E C 2.054 178.702 176.600 0.080 0.000 1.000 163 E CA 1.261 57.702 56.400 0.068 0.000 0.804 163 E CB -0.203 29.538 29.700 0.069 0.000 0.740 163 E HN 0.305 nan 8.360 nan 0.000 0.454 164 L N 1.823 123.098 121.223 0.086 0.000 1.994 164 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 164 L C 2.438 179.359 176.870 0.085 0.000 1.071 164 L CA 2.220 57.131 54.840 0.118 0.000 0.745 164 L CB -0.655 41.447 42.059 0.072 0.000 0.892 164 L HN 0.032 nan 8.230 nan 0.000 0.431 165 K N -0.897 119.519 120.400 0.027 0.000 2.032 165 K HA -0.178 4.141 4.320 -0.000 0.000 0.209 165 K C 1.901 178.510 176.600 0.016 0.000 1.048 165 K CA 2.213 58.501 56.287 0.003 0.000 0.927 165 K CB -0.315 32.170 32.500 -0.023 0.000 0.712 165 K HN 0.280 nan 8.250 nan 0.000 0.441 166 V N 2.011 121.940 119.914 0.024 0.000 2.252 166 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 166 V C 2.481 178.571 176.094 -0.006 0.000 1.056 166 V CA 1.992 64.299 62.300 0.013 0.000 1.022 166 V CB -0.440 31.395 31.823 0.020 0.000 0.641 166 V HN 0.342 nan 8.190 nan 0.000 0.445 167 L N -0.972 120.251 121.223 0.001 0.000 1.989 167 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 167 L C 2.442 179.242 176.870 -0.118 0.000 1.071 167 L CA 1.717 56.516 54.840 -0.067 0.000 0.749 167 L CB -0.558 41.484 42.059 -0.027 0.000 0.890 167 L HN 0.293 nan 8.230 nan 0.000 0.431 168 L N -0.691 120.509 121.223 -0.038 0.000 2.083 168 L HA -0.220 4.119 4.340 -0.000 0.000 0.209 168 L C 2.580 179.433 176.870 -0.029 0.000 1.083 168 L CA 1.353 56.177 54.840 -0.027 0.000 0.752 168 L CB -0.481 41.611 42.059 0.056 0.000 0.899 168 L HN 0.357 nan 8.230 nan 0.000 0.433 169 E N -0.236 119.954 120.200 -0.016 0.000 2.152 169 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 169 E C 1.585 178.171 176.600 -0.024 0.000 0.983 169 E CA 0.629 57.023 56.400 -0.009 0.000 0.818 169 E CB -0.062 29.639 29.700 0.001 0.000 0.758 169 E HN 0.460 nan 8.360 nan 0.000 0.467 170 N N 0.577 119.252 118.700 -0.041 0.000 2.512 170 N HA -0.049 4.691 4.740 -0.000 0.000 0.183 170 N C 0.906 176.374 175.510 -0.069 0.000 1.073 170 N CA 0.602 53.622 53.050 -0.051 0.000 0.911 170 N CB 0.237 38.689 38.487 -0.059 0.000 0.964 170 N HN 0.077 nan 8.380 nan 0.000 0.447 171 A N 0.051 122.820 122.820 -0.085 0.000 2.423 171 A HA 0.227 4.547 4.320 -0.000 0.000 0.246 171 A C 0.382 177.938 177.584 -0.047 0.000 1.278 171 A CA -0.252 51.729 52.037 -0.093 0.000 0.903 171 A CB 0.053 18.959 19.000 -0.157 0.000 0.997 171 A HN 0.150 nan 8.150 nan 0.000 0.510 172 N N -2.200 116.484 118.700 -0.027 0.000 2.979 172 N HA -0.148 4.591 4.740 -0.000 0.000 0.234 172 N C 0.319 175.836 175.510 0.013 0.000 0.938 172 N CA 0.976 54.022 53.050 -0.006 0.000 0.961 172 N CB -1.790 36.694 38.487 -0.006 0.000 1.089 172 N HN 0.785 nan 8.380 nan 0.000 0.576 173 A N 0.488 123.320 122.820 0.019 0.000 2.351 173 A HA 0.533 4.853 4.320 -0.000 0.000 0.257 173 A C 0.474 178.091 177.584 0.056 0.000 1.087 173 A CA -0.061 52.006 52.037 0.050 0.000 0.798 173 A CB 0.274 19.312 19.000 0.064 0.000 1.033 173 A HN 0.265 nan 8.150 nan 0.000 0.488 174 N N -0.078 118.673 118.700 0.085 0.000 2.411 174 N HA 0.435 5.175 4.740 -0.000 0.000 0.259 174 N C -1.080 174.508 175.510 0.130 0.000 1.103 174 N CA 0.188 53.299 53.050 0.102 0.000 0.954 174 N CB 1.041 39.601 38.487 0.123 0.000 1.085 174 N HN 0.326 nan 8.380 nan 0.000 0.485 175 V N 2.394 122.355 119.914 0.078 0.000 2.409 175 V HA 0.396 4.516 4.120 -0.000 0.000 0.291 175 V C 0.465 176.556 176.094 -0.004 0.000 1.020 175 V CA -0.659 61.655 62.300 0.023 0.000 0.848 175 V CB 1.506 33.315 31.823 -0.024 0.000 0.990 175 V HN 0.621 nan 8.190 nan 0.000 0.430 179 W N 3.933 124.881 121.300 -0.586 0.000 2.478 179 W HA 0.468 5.128 4.660 -0.000 0.000 0.318 179 W C 0.157 176.508 176.519 -0.280 0.000 1.062 179 W CA -0.448 56.704 57.345 -0.321 0.000 1.210 179 W CB 1.420 30.754 29.460 -0.210 0.000 1.325 179 W HN 0.367 nan 8.180 nan 0.000 0.496 180 E N 0.906 121.224 120.200 0.197 0.000 2.299 180 E HA 0.214 4.564 4.350 -0.000 0.000 0.260 180 E C 0.161 176.883 176.600 0.203 0.000 0.944 180 E CA -0.469 56.053 56.400 0.202 0.000 0.815 180 E CB 1.870 31.726 29.700 0.260 0.000 1.252 180 E HN 0.341 nan 8.360 nan 0.000 0.418 181 N N 0.171 118.966 118.700 0.159 0.000 2.454 181 N HA 0.045 4.785 4.740 -0.000 0.000 0.177 181 N C 0.235 175.819 175.510 0.123 0.000 1.049 181 N CA 0.365 53.488 53.050 0.122 0.000 0.887 181 N CB 0.356 38.894 38.487 0.086 0.000 1.095 181 N HN 0.133 nan 8.380 nan 0.000 0.446 182 R N 0.685 121.264 120.500 0.132 0.000 4.263 182 R HA 0.320 4.660 4.340 -0.000 0.000 0.248 182 R C 0.961 177.337 176.300 0.127 0.000 1.796 182 R CA 0.361 56.526 56.100 0.108 0.000 1.518 182 R CB -0.437 29.912 30.300 0.081 0.000 1.342 182 R HN 0.219 nan 8.270 nan 0.000 0.706 183 G N 0.601 109.498 108.800 0.161 0.000 2.556 183 G HA2 -0.453 3.507 3.960 -0.000 0.000 0.283 183 G HA3 -0.453 3.507 3.960 -0.000 0.000 0.283 183 G C 0.448 175.481 174.900 0.222 0.000 1.177 183 G CA 0.575 45.784 45.100 0.181 0.000 0.978 183 G HN 0.623 nan 8.290 nan 0.000 0.554 184 H N 2.243 121.338 119.070 0.041 0.000 2.553 184 H HA 0.336 4.892 4.556 -0.000 0.000 0.265 184 H C 1.643 176.837 175.328 -0.222 0.000 0.964 184 H CA 1.195 57.193 56.048 -0.083 0.000 1.156 184 H CB -0.039 29.718 29.762 -0.009 0.000 1.411 184 H HN 0.714 nan 8.280 nan 0.000 0.558 185 Q N 0.604 120.332 119.800 -0.120 0.000 2.340 185 Q HA 0.197 4.537 4.340 -0.000 0.000 0.249 185 Q C -0.533 175.311 176.000 -0.260 0.000 0.957 185 Q CA -0.888 54.833 55.803 -0.137 0.000 0.882 185 Q CB 1.678 30.396 28.738 -0.034 0.000 1.235 185 Q HN 0.250 nan 8.270 nan 0.000 0.439 186 L N 2.502 123.489 121.223 -0.395 0.000 2.361 186 L HA 0.271 4.611 4.340 -0.000 0.000 0.278 186 L C -0.304 176.420 176.870 -0.244 0.000 1.113 186 L CA 0.511 55.084 54.840 -0.445 0.000 0.849 186 L CB 0.928 42.395 42.059 -0.987 0.000 1.155 186 L HN 0.930 nan 8.230 nan 0.000 0.452 190 E N 1.045 121.279 120.200 0.056 0.000 2.150 190 E HA -0.041 4.309 4.350 -0.000 0.000 0.193 190 E C 2.080 178.707 176.600 0.046 0.000 0.985 190 E CA 1.626 58.052 56.400 0.044 0.000 0.814 190 E CB -0.070 29.747 29.700 0.196 0.000 0.752 190 E HN 0.235 nan 8.360 nan 0.000 0.466 191 V N 1.494 121.415 119.914 0.012 0.000 2.453 191 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 191 V C 2.099 178.158 176.094 -0.058 0.000 1.048 191 V CA 1.989 64.285 62.300 -0.007 0.000 1.049 191 V CB -0.397 31.387 31.823 -0.065 0.000 0.672 191 V HN 0.297 nan 8.190 nan 0.000 0.457 192 E N -0.149 120.020 120.200 -0.052 0.000 2.031 192 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 192 E C 2.338 178.897 176.600 -0.068 0.000 0.994 192 E CA 1.053 57.426 56.400 -0.044 0.000 0.800 192 E CB -0.186 29.507 29.700 -0.013 0.000 0.752 192 E HN 0.409 nan 8.360 nan 0.000 0.447 193 K N 0.597 120.936 120.400 -0.101 0.000 2.074 193 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 193 K C 2.156 178.568 176.600 -0.313 0.000 1.048 193 K CA 1.159 57.387 56.287 -0.097 0.000 0.926 193 K CB -0.429 31.949 32.500 -0.203 0.000 0.713 193 K HN 0.107 nan 8.250 nan 0.000 0.444 194 A N 1.854 124.299 122.820 -0.624 0.000 1.883 194 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 194 A C 2.227 179.640 177.584 -0.286 0.000 1.186 194 A CA 2.207 53.596 52.037 -1.080 0.000 0.624 194 A CB -0.456 18.157 19.000 -0.645 0.000 0.822 194 A HN 0.382 nan 8.150 nan 0.000 0.444 195 K N -0.242 120.087 120.400 -0.119 0.000 2.057 195 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 195 K C 1.933 178.601 176.600 0.114 0.000 1.050 195 K CA 1.616 57.921 56.287 0.031 0.000 0.935 195 K CB -0.228 32.266 32.500 -0.010 0.000 0.715 195 K HN 0.596 nan 8.250 nan 0.000 0.439 196 E N -0.185 120.050 120.200 0.059 0.000 2.023 196 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 196 E C 1.691 178.360 176.600 0.114 0.000 1.003 196 E CA 1.713 58.161 56.400 0.080 0.000 0.809 196 E CB -0.338 29.410 29.700 0.080 0.000 0.755 196 E HN 0.499 nan 8.360 nan 0.000 0.449 197 W N 0.948 122.207 121.300 -0.068 0.000 2.315 197 W HA -0.353 4.307 4.660 -0.000 0.000 0.323 197 W C 2.242 178.750 176.519 -0.018 0.000 1.233 197 W CA 2.333 59.652 57.345 -0.042 0.000 1.267 197 W CB -0.935 28.483 29.460 -0.071 0.000 1.160 197 W HN 0.183 nan 8.180 nan 0.000 0.474 198 Y N 1.959 122.277 120.300 0.029 0.000 2.069 198 Y HA -0.384 4.166 4.550 -0.000 0.000 0.278 198 Y C 2.307 178.137 175.900 -0.116 0.000 1.175 198 Y CA 2.739 60.782 58.100 -0.093 0.000 1.134 198 Y CB -0.974 37.588 38.460 0.169 0.000 0.965 198 Y HN -0.030 nan 8.280 nan 0.000 0.498 199 D N 0.084 120.494 120.400 0.017 0.000 2.123 199 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 199 D C 2.093 178.258 176.300 -0.225 0.000 0.992 199 D CA 1.675 55.619 54.000 -0.095 0.000 0.833 199 D CB -0.225 40.596 40.800 0.035 0.000 0.954 199 D HN 0.415 nan 8.370 nan 0.000 0.455 200 K N 0.181 120.433 120.400 -0.246 0.000 2.025 200 K HA 0.006 4.326 4.320 -0.000 0.000 0.207 200 K C 1.939 178.250 176.600 -0.481 0.000 1.049 200 K CA 1.153 57.267 56.287 -0.289 0.000 0.933 200 K CB -0.028 32.341 32.500 -0.218 0.000 0.714 200 K HN 0.010 nan 8.250 nan 0.000 0.438 201 A N -0.014 122.306 122.820 -0.834 0.000 2.206 201 A HA 0.115 4.434 4.320 -0.000 0.000 0.211 201 A C 0.280 177.005 177.584 -1.431 0.000 1.158 201 A CA 0.725 52.014 52.037 -1.247 0.000 0.761 201 A CB -0.096 17.732 19.000 -1.953 0.000 0.801 201 A HN 0.153 nan 8.150 nan 0.000 0.473 202 F N 0.000 119.633 119.950 -0.529 0.000 2.286 202 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 202 F CA 0.000 57.735 58.000 -0.441 0.000 1.383 202 F CB 0.000 38.656 39.000 -0.573 0.000 1.145 202 F HN 0.000 nan 8.300 nan 0.000 0.574