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 3nka_1_B DATA FIRST_RESID -1 DATA SEQUENCE SHMFRKLAAE CFGTFWLVFG GCGSAVLAAG FPELGIGFAG VALAFGLTVL DATA SEQUENCE TMAFAVGHIS GGHFNPAVTI GLWAGGRFPA KEVVGYVIAQ VVGGIVAAAL DATA SEQUENCE LYLIASGKTG FDAAASGFAS NGYGEHSPGG YSMLSALVVE LVLSAGFLLV DATA SEQUENCE IHGATDKFAP AGFAPIAIGL ALTLIGLISI PVTNFSVNPA RSTAVAIFQG DATA SEQUENCE GWALEQLWFF WVVPIVGGII GGLIYRTLLE KRD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.742 174.600 0.237 0.000 1.055 -1 S CA 0.000 58.295 58.200 0.159 0.000 1.107 -1 S CB 0.000 63.278 63.200 0.130 0.000 0.593 0 H N 0.901 120.029 119.070 0.097 0.000 2.458 0 H HA 0.415 4.971 4.556 -0.000 0.000 0.330 0 H C 0.944 176.349 175.328 0.128 0.000 1.111 0 H CA -0.663 55.449 56.048 0.107 0.000 1.245 0 H CB 1.553 31.385 29.762 0.117 0.000 1.456 0 H HN 0.098 nan 8.280 nan 0.000 0.488 1 M N 3.941 123.606 119.600 0.107 0.000 2.195 1 M HA -0.188 4.292 4.480 -0.000 0.000 0.260 1 M C 1.553 177.918 176.300 0.108 0.000 1.066 1 M CA 1.435 56.798 55.300 0.104 0.000 1.089 1 M CB -0.715 31.921 32.600 0.060 0.000 1.377 1 M HN 0.649 nan 8.290 nan 0.000 0.411 2 F N 0.342 120.321 119.950 0.048 0.000 2.026 2 F HA -0.283 4.244 4.527 -0.001 0.000 0.296 2 F C 2.016 177.840 175.800 0.040 0.000 1.133 2 F CA 1.910 59.935 58.000 0.041 0.000 1.188 2 F CB -0.468 38.569 39.000 0.062 0.000 0.968 2 F HN 0.044 nan 8.300 nan 0.000 0.476 3 R N 1.066 121.700 120.500 0.223 0.000 2.103 3 R HA -0.165 4.174 4.340 -0.000 0.000 0.242 3 R C 2.163 178.433 176.300 -0.051 0.000 1.142 3 R CA 1.895 58.068 56.100 0.121 0.000 0.960 3 R CB -0.800 29.628 30.300 0.213 0.000 0.858 3 R HN 0.374 nan 8.270 nan 0.000 0.439 4 K N -0.020 120.358 120.400 -0.037 0.000 2.031 4 K HA -0.014 4.306 4.320 -0.000 0.000 0.205 4 K C 2.140 178.562 176.600 -0.296 0.000 1.049 4 K CA 1.132 57.352 56.287 -0.112 0.000 0.939 4 K CB -0.278 32.216 32.500 -0.011 0.000 0.717 4 K HN 0.099 nan 8.250 nan 0.000 0.438 5 L N 0.959 122.002 121.223 -0.301 0.000 2.043 5 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 5 L C 2.659 179.306 176.870 -0.372 0.000 1.075 5 L CA 1.338 55.963 54.840 -0.358 0.000 0.752 5 L CB -0.732 41.169 42.059 -0.265 0.000 0.891 5 L HN 0.245 nan 8.230 nan 0.000 0.432 6 A N 0.008 122.571 122.820 -0.429 0.000 1.883 6 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 6 A C 2.569 180.064 177.584 -0.147 0.000 1.186 6 A CA 1.917 53.713 52.037 -0.400 0.000 0.624 6 A CB -0.836 17.958 19.000 -0.343 0.000 0.822 6 A HN 0.415 nan 8.150 nan 0.000 0.444 7 A N -0.492 122.294 122.820 -0.057 0.000 1.892 7 A HA -0.209 4.110 4.320 -0.000 0.000 0.218 7 A C 1.950 179.583 177.584 0.082 0.000 1.188 7 A CA 1.870 53.938 52.037 0.052 0.000 0.631 7 A CB -0.525 18.475 19.000 0.000 0.000 0.822 7 A HN 0.482 nan 8.150 nan 0.000 0.447 8 E N -0.838 119.315 120.200 -0.079 0.000 2.150 8 E HA -0.147 4.202 4.350 -0.000 0.000 0.193 8 E C 2.109 178.729 176.600 0.034 0.000 0.985 8 E CA 0.978 57.371 56.400 -0.012 0.000 0.814 8 E CB -0.717 28.760 29.700 -0.371 0.000 0.752 8 E HN 0.652 nan 8.360 nan 0.000 0.466 9 C N -0.246 118.979 119.300 -0.126 0.000 2.508 9 C HA -0.080 4.380 4.460 -0.000 0.000 0.280 9 C C 2.569 177.491 174.990 -0.113 0.000 1.262 9 C CA 0.343 59.249 59.018 -0.187 0.000 1.706 9 C CB -1.327 26.150 27.740 -0.439 0.000 2.078 9 C HN 0.359 nan 8.230 nan 0.000 0.480 10 F N 1.122 121.039 119.950 -0.054 0.000 2.171 10 F HA 0.036 4.563 4.527 -0.000 0.000 0.300 10 F C 2.559 178.346 175.800 -0.021 0.000 1.090 10 F CA 1.282 59.238 58.000 -0.074 0.000 1.293 10 F CB -0.765 38.135 39.000 -0.166 0.000 1.013 10 F HN 0.401 nan 8.300 nan 0.000 0.486 11 G N -0.434 108.392 108.800 0.043 0.000 2.446 11 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 11 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 11 G C 1.640 176.381 174.900 -0.265 0.000 1.168 11 G CA 1.569 46.392 45.100 -0.461 0.000 0.771 11 G HN 0.273 nan 8.290 nan 0.000 0.551 12 T N 0.666 115.254 114.554 0.056 0.000 2.857 12 T HA -0.052 4.298 4.350 -0.000 0.000 0.266 12 T C 1.888 176.697 174.700 0.182 0.000 1.048 12 T CA 0.906 63.099 62.100 0.155 0.000 1.139 12 T CB -0.259 68.724 68.868 0.193 0.000 0.874 12 T HN 0.258 nan 8.240 nan 0.000 0.455 13 F N 1.045 121.049 119.950 0.090 0.000 2.043 13 F HA -0.184 4.343 4.527 -0.000 0.000 0.297 13 F C 2.309 178.231 175.800 0.203 0.000 1.121 13 F CA 1.517 59.600 58.000 0.138 0.000 1.199 13 F CB -0.421 38.663 39.000 0.140 0.000 0.968 13 F HN 0.238 nan 8.300 nan 0.000 0.478 14 W N 1.220 122.635 121.300 0.192 0.000 2.318 14 W HA -0.307 4.353 4.660 -0.000 0.000 0.313 14 W C 2.415 178.891 176.519 -0.071 0.000 1.221 14 W CA 1.788 59.157 57.345 0.039 0.000 1.266 14 W CB -0.709 28.747 29.460 -0.006 0.000 1.150 14 W HN 0.281 nan 8.180 nan 0.000 0.496 15 L N 0.319 121.580 121.223 0.064 0.000 1.971 15 L HA -0.300 4.039 4.340 -0.000 0.000 0.215 15 L C 2.307 179.059 176.870 -0.197 0.000 1.072 15 L CA 2.071 56.882 54.840 -0.049 0.000 0.758 15 L CB -1.004 41.107 42.059 0.088 0.000 0.889 15 L HN -0.194 nan 8.230 nan 0.000 0.433 16 V N -0.707 119.130 119.914 -0.130 0.000 2.307 16 V HA -0.309 3.810 4.120 -0.000 0.000 0.245 16 V C 2.178 178.074 176.094 -0.330 0.000 1.045 16 V CA 2.116 64.305 62.300 -0.186 0.000 1.024 16 V CB -0.647 31.125 31.823 -0.086 0.000 0.651 16 V HN 0.502 nan 8.190 nan 0.000 0.449 17 F N 1.492 121.128 119.950 -0.524 0.000 2.134 17 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 17 F C 2.103 177.565 175.800 -0.564 0.000 1.097 17 F CA 1.813 59.463 58.000 -0.583 0.000 1.264 17 F CB -0.481 38.070 39.000 -0.749 0.000 1.001 17 F HN 0.154 nan 8.300 nan 0.000 0.479 18 G N -0.902 107.603 108.800 -0.491 0.000 2.408 18 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.213 18 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.213 18 G C 1.849 176.345 174.900 -0.673 0.000 1.177 18 G CA 0.511 45.245 45.100 -0.610 0.000 0.802 18 G HN 0.557 nan 8.290 nan 0.000 0.533 19 G N 0.512 108.752 108.800 -0.934 0.000 2.484 19 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.215 19 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.215 19 G C 1.837 176.092 174.900 -1.074 0.000 1.219 19 G CA 1.495 45.513 45.100 -1.802 0.000 0.791 19 G HN 0.429 nan 8.290 nan 0.000 0.550 20 C N 1.028 119.915 119.300 -0.688 0.000 2.432 20 C HA 0.148 4.608 4.460 -0.000 0.000 0.280 20 C C 3.170 177.895 174.990 -0.442 0.000 1.353 20 C CA 0.327 59.124 59.018 -0.367 0.000 1.766 20 C CB -1.164 26.373 27.740 -0.339 0.000 1.924 20 C HN 0.530 nan 8.230 nan 0.000 0.509 21 G N 1.261 109.729 108.800 -0.553 0.000 2.404 21 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.215 21 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.215 21 G C 1.804 176.468 174.900 -0.393 0.000 1.174 21 G CA 1.379 46.133 45.100 -0.577 0.000 0.780 21 G HN 0.635 nan 8.290 nan 0.000 0.537 22 S N 1.391 116.878 115.700 -0.356 0.000 2.383 22 S HA 0.045 4.515 4.470 -0.000 0.000 0.229 22 S C 2.594 177.120 174.600 -0.123 0.000 1.030 22 S CA 1.708 59.776 58.200 -0.220 0.000 1.002 22 S CB -0.514 62.565 63.200 -0.202 0.000 0.829 22 S HN 0.620 nan 8.310 nan 0.000 0.467 23 A N 1.333 124.087 122.820 -0.111 0.000 1.858 23 A HA 0.074 4.394 4.320 -0.000 0.000 0.216 23 A C 2.477 180.047 177.584 -0.023 0.000 1.190 23 A CA 1.771 53.803 52.037 -0.009 0.000 0.617 23 A CB -1.140 17.878 19.000 0.030 0.000 0.827 23 A HN 0.499 nan 8.150 nan 0.000 0.443 24 V N -0.293 119.556 119.914 -0.109 0.000 2.453 24 V HA -0.143 3.977 4.120 -0.000 0.000 0.247 24 V C 2.359 178.438 176.094 -0.026 0.000 1.048 24 V CA 1.811 64.077 62.300 -0.056 0.000 1.049 24 V CB -0.506 31.224 31.823 -0.155 0.000 0.672 24 V HN 0.531 nan 8.190 nan 0.000 0.457 25 L N -0.894 120.278 121.223 -0.086 0.000 2.357 25 L HA 0.284 4.624 4.340 -0.000 0.000 0.211 25 L C 2.130 179.009 176.870 0.014 0.000 1.075 25 L CA 1.078 55.885 54.840 -0.055 0.000 0.830 25 L CB -0.299 41.681 42.059 -0.131 0.000 0.996 25 L HN 0.283 nan 8.230 nan 0.000 0.467 26 A N -0.777 122.040 122.820 -0.005 0.000 2.141 26 A HA 0.445 4.765 4.320 -0.000 0.000 0.201 26 A C 2.246 179.866 177.584 0.059 0.000 1.344 26 A CA 0.654 52.702 52.037 0.019 0.000 0.971 26 A CB -0.158 18.807 19.000 -0.059 0.000 1.035 26 A HN 0.140 nan 8.150 nan 0.000 0.480 27 A N 0.229 123.081 122.820 0.054 0.000 1.873 27 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 27 A C 1.994 179.618 177.584 0.068 0.000 1.193 27 A CA 2.060 54.141 52.037 0.073 0.000 0.629 27 A CB -1.068 18.007 19.000 0.124 0.000 0.826 27 A HN 1.014 nan 8.150 nan 0.000 0.447 28 G N -2.370 106.480 108.800 0.084 0.000 3.605 28 G HA2 0.378 4.337 3.960 -0.000 0.000 0.277 28 G HA3 0.378 4.337 3.960 -0.000 0.000 0.277 28 G C 0.060 175.012 174.900 0.086 0.000 1.093 28 G CA -0.464 44.672 45.100 0.060 0.000 0.821 28 G HN 0.292 nan 8.290 nan 0.000 0.532 29 F N 2.246 122.187 119.950 -0.016 0.000 2.607 29 F HA 0.292 4.819 4.527 -0.000 0.000 0.374 29 F C -1.714 174.074 175.800 -0.020 0.000 1.104 29 F CA -1.993 55.997 58.000 -0.017 0.000 1.296 29 F CB 0.786 39.773 39.000 -0.021 0.000 1.085 29 F HN -0.044 nan 8.300 nan 0.000 0.584 30 P HA 0.023 nan 4.420 nan 0.000 0.267 30 P C -0.105 177.258 177.300 0.105 0.000 1.205 30 P CA 0.536 63.578 63.100 -0.097 0.000 0.765 30 P CB 0.617 32.178 31.700 -0.232 0.000 0.828 31 E N 0.916 121.157 120.200 0.069 0.000 4.924 31 E HA -0.236 4.114 4.350 -0.000 0.000 0.229 31 E C 0.703 177.357 176.600 0.091 0.000 0.912 31 E CA 1.658 58.100 56.400 0.070 0.000 1.857 31 E CB -1.467 28.272 29.700 0.065 0.000 1.787 31 E HN 0.429 nan 8.360 nan 0.000 0.427 32 L N 0.038 121.360 121.223 0.166 0.000 2.920 32 L HA 0.312 4.652 4.340 -0.000 0.000 0.257 32 L C 1.359 178.264 176.870 0.059 0.000 1.150 32 L CA 0.248 55.141 54.840 0.088 0.000 0.959 32 L CB 0.820 42.907 42.059 0.047 0.000 1.321 32 L HN 0.090 nan 8.230 nan 0.000 0.555 33 G N 0.868 109.755 108.800 0.146 0.000 2.699 33 G HA2 0.154 4.114 3.960 -0.000 0.000 0.246 33 G HA3 0.154 4.114 3.960 -0.000 0.000 0.246 33 G C 0.932 175.849 174.900 0.028 0.000 1.219 33 G CA -0.098 45.064 45.100 0.104 0.000 0.866 33 G HN 0.335 nan 8.290 nan 0.000 0.572 34 I N -1.869 118.709 120.570 0.014 0.000 3.783 34 I HA 0.437 4.607 4.170 -0.000 0.000 0.310 34 I C 1.117 177.237 176.117 0.004 0.000 1.274 34 I CA 0.398 61.697 61.300 -0.001 0.000 1.294 34 I CB -0.519 37.474 38.000 -0.012 0.000 1.051 34 I HN 0.962 nan 8.210 nan 0.000 0.435 35 G N 1.514 110.312 108.800 -0.003 0.000 2.804 35 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.230 35 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.230 35 G C 0.135 175.098 174.900 0.105 0.000 1.386 35 G CA 0.185 45.257 45.100 -0.047 0.000 0.875 35 G HN 0.378 nan 8.290 nan 0.000 0.557 36 F N 0.624 120.567 119.950 -0.011 0.000 2.154 36 F HA -0.144 4.383 4.527 -0.000 0.000 0.301 36 F C 3.169 178.936 175.800 -0.054 0.000 1.087 36 F CA 1.561 59.541 58.000 -0.034 0.000 1.274 36 F CB -0.399 38.575 39.000 -0.043 0.000 1.009 36 F HN 0.632 nan 8.300 nan 0.000 0.485 37 A N 0.600 123.501 122.820 0.135 0.000 1.902 37 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 37 A C 2.452 180.059 177.584 0.038 0.000 1.181 37 A CA 1.751 53.821 52.037 0.054 0.000 0.623 37 A CB -1.494 17.524 19.000 0.031 0.000 0.818 37 A HN 0.394 nan 8.150 nan 0.000 0.443 38 G N -0.672 108.154 108.800 0.042 0.000 2.402 38 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.216 38 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.216 38 G C 1.492 176.412 174.900 0.034 0.000 1.162 38 G CA 1.173 46.288 45.100 0.025 0.000 0.777 38 G HN 0.307 nan 8.290 nan 0.000 0.539 39 V N 1.554 121.512 119.914 0.073 0.000 2.343 39 V HA -0.127 3.993 4.120 -0.000 0.000 0.247 39 V C 3.319 179.511 176.094 0.165 0.000 1.051 39 V CA 1.996 64.367 62.300 0.118 0.000 1.036 39 V CB -0.820 31.113 31.823 0.183 0.000 0.654 39 V HN 0.465 nan 8.190 nan 0.000 0.451 40 A N -0.235 122.603 122.820 0.031 0.000 1.902 40 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 40 A C 2.161 179.764 177.584 0.032 0.000 1.181 40 A CA 2.028 54.007 52.037 -0.097 0.000 0.623 40 A CB -0.572 18.302 19.000 -0.210 0.000 0.818 40 A HN 0.436 nan 8.150 nan 0.000 0.443 41 L N -0.124 121.119 121.223 0.034 0.000 2.017 41 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 41 L C 2.730 179.634 176.870 0.058 0.000 1.073 41 L CA 2.243 57.109 54.840 0.045 0.000 0.745 41 L CB -0.995 41.081 42.059 0.028 0.000 0.894 41 L HN 0.364 nan 8.230 nan 0.000 0.432 42 A N -0.861 121.975 122.820 0.027 0.000 1.873 42 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 42 A C 2.208 179.764 177.584 -0.046 0.000 1.193 42 A CA 2.241 54.244 52.037 -0.057 0.000 0.629 42 A CB -1.291 17.614 19.000 -0.159 0.000 0.826 42 A HN 0.462 nan 8.150 nan 0.000 0.447 43 F N 0.220 120.171 119.950 0.002 0.000 2.095 43 F HA -0.108 4.419 4.527 -0.001 0.000 0.298 43 F C 2.674 178.519 175.800 0.075 0.000 1.104 43 F CA 1.551 59.584 58.000 0.055 0.000 1.232 43 F CB -0.739 38.393 39.000 0.220 0.000 0.987 43 F HN 0.299 nan 8.300 nan 0.000 0.475 44 G N -0.400 108.555 108.800 0.258 0.000 2.422 44 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 44 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 44 G C 1.673 176.680 174.900 0.178 0.000 1.140 44 G CA 0.547 45.769 45.100 0.204 0.000 0.775 44 G HN 0.308 nan 8.290 nan 0.000 0.545 45 L N 1.358 122.664 121.223 0.138 0.000 2.217 45 L HA -0.049 4.291 4.340 -0.000 0.000 0.211 45 L C 3.301 180.280 176.870 0.181 0.000 1.107 45 L CA 1.551 56.478 54.840 0.145 0.000 0.783 45 L CB -0.758 41.361 42.059 0.100 0.000 0.919 45 L HN 0.441 nan 8.230 nan 0.000 0.442 46 T N -3.154 111.472 114.554 0.121 0.000 2.777 46 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 46 T C 1.805 176.678 174.700 0.287 0.000 1.040 46 T CA 1.161 63.365 62.100 0.173 0.000 1.141 46 T CB -0.636 68.200 68.868 -0.053 0.000 0.868 46 T HN 0.075 nan 8.240 nan 0.000 0.444 47 V N 1.651 121.722 119.914 0.260 0.000 2.379 47 V HA 0.019 4.139 4.120 -0.000 0.000 0.245 47 V C 2.631 178.883 176.094 0.263 0.000 1.044 47 V CA 1.500 63.997 62.300 0.328 0.000 1.036 47 V CB -0.849 31.197 31.823 0.370 0.000 0.664 47 V HN 0.467 nan 8.190 nan 0.000 0.453 48 L N 0.620 121.969 121.223 0.210 0.000 1.990 48 L HA -0.247 4.093 4.340 -0.000 0.000 0.213 48 L C 2.793 179.793 176.870 0.216 0.000 1.072 48 L CA 2.717 57.647 54.840 0.150 0.000 0.755 48 L CB -0.591 41.586 42.059 0.195 0.000 0.889 48 L HN 0.629 nan 8.230 nan 0.000 0.432 49 T N -3.161 111.567 114.554 0.290 0.000 2.737 49 T HA -0.185 4.165 4.350 -0.000 0.000 0.265 49 T C 1.871 176.694 174.700 0.204 0.000 1.038 49 T CA 1.274 63.557 62.100 0.304 0.000 1.144 49 T CB -0.310 68.755 68.868 0.329 0.000 0.866 49 T HN 0.201 nan 8.240 nan 0.000 0.434 50 M N 1.244 120.932 119.600 0.145 0.000 2.349 50 M HA 0.309 4.789 4.480 -0.000 0.000 0.266 50 M C 2.853 179.301 176.300 0.247 0.000 1.076 50 M CA 1.151 56.470 55.300 0.032 0.000 1.126 50 M CB -1.367 31.053 32.600 -0.301 0.000 1.392 50 M HN 0.526 nan 8.290 nan 0.000 0.440 51 A N 0.025 123.041 122.820 0.326 0.000 1.908 51 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 51 A C 1.876 179.512 177.584 0.086 0.000 1.181 51 A CA 1.502 53.654 52.037 0.191 0.000 0.627 51 A CB -0.946 18.064 19.000 0.017 0.000 0.818 51 A HN 0.353 nan 8.150 nan 0.000 0.445 52 F N 0.005 120.037 119.950 0.137 0.000 2.234 52 F HA -0.039 4.488 4.527 -0.000 0.000 0.299 52 F C 2.706 178.579 175.800 0.121 0.000 1.087 52 F CA 0.713 58.779 58.000 0.111 0.000 1.340 52 F CB -0.537 38.509 39.000 0.077 0.000 1.031 52 F HN 0.270 nan 8.300 nan 0.000 0.500 53 A N -0.494 122.473 122.820 0.245 0.000 1.898 53 A HA 0.030 4.350 4.320 -0.000 0.000 0.214 53 A C 1.858 179.451 177.584 0.015 0.000 1.183 53 A CA 1.971 54.085 52.037 0.129 0.000 0.622 53 A CB -0.708 18.286 19.000 -0.009 0.000 0.824 53 A HN 0.272 nan 8.150 nan 0.000 0.444 54 V N -4.334 115.544 119.914 -0.059 0.000 3.382 54 V HA 0.419 4.538 4.120 -0.000 0.000 0.296 54 V C 1.671 177.626 176.094 -0.231 0.000 1.529 54 V CA 0.745 62.907 62.300 -0.230 0.000 1.048 54 V CB -0.401 31.403 31.823 -0.032 0.000 0.878 54 V HN 0.328 nan 8.190 nan 0.000 0.442 55 G N 2.153 110.896 108.800 -0.095 0.000 2.440 55 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 55 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 55 G C 1.224 176.086 174.900 -0.063 0.000 1.154 55 G CA 1.762 46.830 45.100 -0.052 0.000 0.767 55 G HN 0.976 nan 8.290 nan 0.000 0.552 56 H N -0.420 118.694 119.070 0.072 0.000 2.545 56 H HA 0.250 4.805 4.556 -0.000 0.000 0.282 56 H C 2.020 177.388 175.328 0.066 0.000 1.020 56 H CA 0.831 56.916 56.048 0.062 0.000 1.243 56 H CB -0.259 29.538 29.762 0.057 0.000 1.377 56 H HN 0.448 nan 8.280 nan 0.000 0.581 57 I N 0.124 120.555 120.570 -0.231 0.000 2.522 57 I HA -0.081 4.089 4.170 -0.000 0.000 0.240 57 I C 2.137 178.265 176.117 0.018 0.000 1.078 57 I CA 1.051 62.328 61.300 -0.038 0.000 1.422 57 I CB -0.142 37.808 38.000 -0.082 0.000 1.188 57 I HN 0.441 nan 8.210 nan 0.000 0.442 58 S N -0.231 115.456 115.700 -0.022 0.000 2.511 58 S HA 0.307 4.777 4.470 -0.000 0.000 0.214 58 S C 1.575 176.221 174.600 0.076 0.000 0.997 58 S CA 0.446 58.659 58.200 0.022 0.000 0.908 58 S CB 0.895 64.004 63.200 -0.153 0.000 0.803 58 S HN 0.638 nan 8.310 nan 0.000 0.504 59 G N 0.930 109.751 108.800 0.034 0.000 2.213 59 G HA2 0.052 4.012 3.960 -0.000 0.000 0.236 59 G HA3 0.052 4.012 3.960 -0.000 0.000 0.236 59 G C 0.993 175.896 174.900 0.005 0.000 0.991 59 G CA 0.067 45.210 45.100 0.073 0.000 0.629 59 G HN 1.839 nan 8.290 nan 0.000 0.517 60 G N -0.396 108.282 108.800 -0.203 0.000 2.351 60 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.297 60 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.297 60 G C 0.609 174.946 174.900 -0.939 0.000 1.054 60 G CA 1.407 46.099 45.100 -0.680 0.000 1.123 60 G HN 1.006 nan 8.290 nan 0.000 0.512 61 H N -0.449 118.047 119.070 -0.957 0.000 2.287 61 H HA 0.143 4.699 4.556 -0.000 0.000 0.309 61 H C 1.761 176.815 175.328 -0.456 0.000 1.059 61 H CA 0.467 56.174 56.048 -0.569 0.000 1.357 61 H CB 0.123 29.723 29.762 -0.269 0.000 1.409 61 H HN 0.724 nan 8.280 nan 0.000 0.515 62 F N 0.261 120.317 119.950 0.176 0.000 3.057 62 F HA -0.241 4.286 4.527 -0.001 0.000 0.287 62 F C 0.021 175.888 175.800 0.113 0.000 0.834 62 F CA 0.238 58.312 58.000 0.123 0.000 1.147 62 F CB -1.581 37.503 39.000 0.140 0.000 1.245 62 F HN 0.301 nan 8.300 nan 0.000 0.509 63 N N -0.708 118.113 118.700 0.201 0.000 2.999 63 N HA 0.210 4.949 4.740 -0.000 0.000 0.244 63 N C -2.363 173.188 175.510 0.069 0.000 1.106 63 N CA -1.507 51.613 53.050 0.117 0.000 1.018 63 N CB 1.618 40.197 38.487 0.154 0.000 1.600 63 N HN -0.378 nan 8.380 nan 0.000 0.621 64 P HA -0.010 nan 4.420 nan 0.000 0.220 64 P C 0.962 178.276 177.300 0.022 0.000 1.148 64 P CA 1.243 64.364 63.100 0.035 0.000 0.803 64 P CB 0.292 31.981 31.700 -0.018 0.000 0.782 65 A N -0.818 121.993 122.820 -0.015 0.000 2.014 65 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 65 A C 2.229 179.820 177.584 0.011 0.000 1.163 65 A CA 1.291 53.337 52.037 0.015 0.000 0.652 65 A CB -1.466 17.540 19.000 0.010 0.000 0.808 65 A HN 0.037 nan 8.150 nan 0.000 0.449 66 V N -0.644 119.254 119.914 -0.027 0.000 2.323 66 V HA -0.184 3.935 4.120 -0.000 0.000 0.244 66 V C 2.718 178.650 176.094 -0.270 0.000 1.041 66 V CA 2.396 64.587 62.300 -0.181 0.000 1.025 66 V CB -1.242 30.425 31.823 -0.260 0.000 0.656 66 V HN 0.555 nan 8.190 nan 0.000 0.451 67 T N 0.640 115.106 114.554 -0.146 0.000 2.652 67 T HA -0.175 4.174 4.350 -0.000 0.000 0.267 67 T C 1.804 176.497 174.700 -0.011 0.000 1.039 67 T CA 2.007 64.040 62.100 -0.113 0.000 1.153 67 T CB -0.335 68.574 68.868 0.068 0.000 0.863 67 T HN 0.344 nan 8.240 nan 0.000 0.428 68 I N 0.893 121.515 120.570 0.087 0.000 2.493 68 I HA -0.052 4.118 4.170 -0.000 0.000 0.254 68 I C 2.759 179.054 176.117 0.297 0.000 1.160 68 I CA 1.069 62.502 61.300 0.221 0.000 1.445 68 I CB -0.492 37.612 38.000 0.173 0.000 1.086 68 I HN 0.304 nan 8.210 nan 0.000 0.433 69 G N 0.716 109.602 108.800 0.144 0.000 2.430 69 G HA2 -0.059 3.900 3.960 -0.000 0.000 0.216 69 G HA3 -0.059 3.900 3.960 -0.000 0.000 0.216 69 G C 1.680 176.693 174.900 0.189 0.000 1.146 69 G CA 0.090 45.275 45.100 0.141 0.000 0.793 69 G HN 0.237 nan 8.290 nan 0.000 0.537 70 L N -0.951 120.307 121.223 0.058 0.000 2.156 70 L HA 0.046 4.386 4.340 -0.000 0.000 0.208 70 L C 2.524 179.515 176.870 0.201 0.000 1.095 70 L CA 0.778 55.617 54.840 -0.002 0.000 0.770 70 L CB -0.277 41.608 42.059 -0.289 0.000 0.914 70 L HN 0.473 nan 8.230 nan 0.000 0.439 71 W N 1.154 122.524 121.300 0.117 0.000 2.354 71 W HA -0.238 4.422 4.660 0.000 0.000 0.315 71 W C 2.486 179.073 176.519 0.115 0.000 1.206 71 W CA 1.728 59.166 57.345 0.156 0.000 1.290 71 W CB -0.360 29.190 29.460 0.150 0.000 1.152 71 W HN 0.061 nan 8.180 nan 0.000 0.489 72 A N 0.644 123.325 122.820 -0.232 0.000 1.972 72 A HA 0.003 4.323 4.320 -0.000 0.000 0.219 72 A C 2.138 179.540 177.584 -0.304 0.000 1.169 72 A CA 1.698 53.395 52.037 -0.565 0.000 0.635 72 A CB -1.609 17.277 19.000 -0.190 0.000 0.810 72 A HN 0.494 nan 8.150 nan 0.000 0.446 73 G N -1.928 106.844 108.800 -0.047 0.000 3.026 73 G HA2 0.356 4.316 3.960 -0.000 0.000 0.208 73 G HA3 0.356 4.316 3.960 -0.000 0.000 0.208 73 G C 1.133 176.083 174.900 0.082 0.000 1.169 73 G CA 0.501 45.641 45.100 0.067 0.000 0.788 73 G HN 1.624 nan 8.290 nan 0.000 0.533 74 G N -0.045 108.731 108.800 -0.040 0.000 2.143 74 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.249 74 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.249 74 G C 1.276 176.197 174.900 0.036 0.000 0.981 74 G CA 0.380 45.459 45.100 -0.034 0.000 0.665 74 G HN 0.441 nan 8.290 nan 0.000 0.528 75 R N -1.250 119.296 120.500 0.077 0.000 2.308 75 R HA 0.392 4.732 4.340 -0.000 0.000 0.202 75 R C 0.177 176.581 176.300 0.173 0.000 0.898 75 R CA 0.191 56.334 56.100 0.071 0.000 1.046 75 R CB 0.320 30.593 30.300 -0.046 0.000 1.026 75 R HN 0.529 nan 8.270 nan 0.000 0.512 76 F N 2.275 122.238 119.950 0.022 0.000 2.574 76 F HA 0.398 4.925 4.527 -0.000 0.000 0.313 76 F C -2.438 173.432 175.800 0.117 0.000 1.130 76 F CA -2.535 55.491 58.000 0.043 0.000 0.936 76 F CB 2.295 41.326 39.000 0.052 0.000 1.219 76 F HN -0.181 nan 8.300 nan 0.000 0.445 77 P HA 0.150 nan 4.420 nan 0.000 0.271 77 P C 0.206 177.460 177.300 -0.077 0.000 1.226 77 P CA 0.230 63.216 63.100 -0.190 0.000 0.765 77 P CB 1.292 32.811 31.700 -0.302 0.000 0.835 78 A N 5.613 128.541 122.820 0.179 0.000 1.969 78 A HA -0.301 4.019 4.320 -0.000 0.000 0.223 78 A C 1.963 179.496 177.584 -0.086 0.000 1.218 78 A CA 2.693 54.719 52.037 -0.017 0.000 0.667 78 A CB -1.219 17.811 19.000 0.050 0.000 0.826 78 A HN 0.710 nan 8.150 nan 0.000 0.472 79 K N -0.464 119.892 120.400 -0.072 0.000 2.283 79 K HA -0.109 4.211 4.320 -0.000 0.000 0.202 79 K C 1.247 177.808 176.600 -0.064 0.000 1.048 79 K CA 1.613 57.859 56.287 -0.068 0.000 0.948 79 K CB -0.211 32.254 32.500 -0.057 0.000 0.742 79 K HN 0.649 nan 8.250 nan 0.000 0.458 80 E N 0.996 121.125 120.200 -0.118 0.000 2.400 80 E HA -0.010 4.340 4.350 -0.000 0.000 0.195 80 E C 1.856 178.537 176.600 0.134 0.000 1.012 80 E CA 0.135 56.508 56.400 -0.046 0.000 0.875 80 E CB 0.223 29.764 29.700 -0.265 0.000 0.859 80 E HN 0.035 nan 8.360 nan 0.000 0.498 81 V N 1.360 121.365 119.914 0.152 0.000 2.220 81 V HA -0.323 3.797 4.120 -0.000 0.000 0.250 81 V C 2.349 178.530 176.094 0.145 0.000 1.056 81 V CA 1.807 64.209 62.300 0.169 0.000 1.016 81 V CB -0.590 31.245 31.823 0.021 0.000 0.639 81 V HN 0.152 nan 8.190 nan 0.000 0.446 82 V N 0.652 120.614 119.914 0.079 0.000 2.282 82 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 82 V C 2.615 178.784 176.094 0.125 0.000 1.057 82 V CA 2.426 64.774 62.300 0.081 0.000 1.032 82 V CB -1.521 30.321 31.823 0.032 0.000 0.645 82 V HN 0.664 nan 8.190 nan 0.000 0.447 83 G N -1.899 106.988 108.800 0.146 0.000 2.459 83 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 83 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 83 G C 1.505 176.526 174.900 0.202 0.000 1.183 83 G CA 1.211 46.405 45.100 0.158 0.000 0.776 83 G HN 0.538 nan 8.290 nan 0.000 0.552 84 Y N 0.198 120.532 120.300 0.057 0.000 2.128 84 Y HA -0.186 4.364 4.550 -0.001 0.000 0.284 84 Y C 3.152 179.079 175.900 0.045 0.000 1.154 84 Y CA 0.905 59.018 58.100 0.022 0.000 1.149 84 Y CB -0.163 38.285 38.460 -0.021 0.000 0.976 84 Y HN 0.066 nan 8.280 nan 0.000 0.505 85 V N 0.176 120.235 119.914 0.242 0.000 2.343 85 V HA -0.321 3.798 4.120 -0.000 0.000 0.247 85 V C 2.035 178.237 176.094 0.181 0.000 1.051 85 V CA 1.837 64.263 62.300 0.209 0.000 1.036 85 V CB -0.556 31.405 31.823 0.230 0.000 0.654 85 V HN 0.402 nan 8.190 nan 0.000 0.451 86 I N 0.386 121.038 120.570 0.137 0.000 2.252 86 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 86 I C 2.669 178.826 176.117 0.066 0.000 1.102 86 I CA 1.402 62.761 61.300 0.099 0.000 1.385 86 I CB -0.590 37.448 38.000 0.064 0.000 1.064 86 I HN 0.280 nan 8.210 nan 0.000 0.414 87 A N 0.290 123.128 122.820 0.028 0.000 1.902 87 A HA -0.269 4.050 4.320 -0.000 0.000 0.217 87 A C 2.250 179.834 177.584 0.000 0.000 1.181 87 A CA 1.688 53.702 52.037 -0.039 0.000 0.623 87 A CB -0.619 18.304 19.000 -0.128 0.000 0.818 87 A HN 0.454 nan 8.150 nan 0.000 0.443 88 Q N -0.659 119.173 119.800 0.053 0.000 2.020 88 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 88 Q C 2.179 178.251 176.000 0.120 0.000 0.982 88 Q CA 1.728 57.593 55.803 0.103 0.000 0.838 88 Q CB -0.388 28.428 28.738 0.130 0.000 0.899 88 Q HN 0.459 nan 8.270 nan 0.000 0.423 89 V N 0.136 120.136 119.914 0.143 0.000 2.255 89 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 89 V C 2.225 178.403 176.094 0.141 0.000 1.051 89 V CA 1.566 63.970 62.300 0.174 0.000 1.018 89 V CB -0.522 31.445 31.823 0.240 0.000 0.641 89 V HN 0.209 nan 8.190 nan 0.000 0.445 90 V N 0.823 120.799 119.914 0.102 0.000 2.255 90 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 90 V C 2.679 178.834 176.094 0.101 0.000 1.051 90 V CA 2.383 64.732 62.300 0.081 0.000 1.018 90 V CB -1.564 30.276 31.823 0.027 0.000 0.641 90 V HN 0.626 nan 8.190 nan 0.000 0.445 91 G N -0.160 108.689 108.800 0.081 0.000 2.469 91 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 91 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 91 G C 1.604 176.648 174.900 0.241 0.000 1.150 91 G CA 1.129 46.317 45.100 0.147 0.000 0.763 91 G HN 0.621 nan 8.290 nan 0.000 0.561 92 G N 0.869 109.774 108.800 0.175 0.000 2.402 92 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.216 92 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.216 92 G C 1.781 176.786 174.900 0.175 0.000 1.162 92 G CA 0.785 45.974 45.100 0.148 0.000 0.777 92 G HN 0.453 nan 8.290 nan 0.000 0.539 93 I N 0.453 121.146 120.570 0.205 0.000 2.179 93 I HA -0.167 4.003 4.170 -0.000 0.000 0.242 93 I C 2.758 179.048 176.117 0.289 0.000 1.088 93 I CA 0.600 62.059 61.300 0.265 0.000 1.357 93 I CB -0.312 37.816 38.000 0.213 0.000 1.051 93 I HN 0.014 nan 8.210 nan 0.000 0.409 94 V N 1.072 121.149 119.914 0.271 0.000 2.490 94 V HA -0.289 3.831 4.120 -0.000 0.000 0.250 94 V C 2.669 178.984 176.094 0.368 0.000 1.061 94 V CA 1.925 64.412 62.300 0.311 0.000 1.064 94 V CB -1.010 30.988 31.823 0.293 0.000 0.670 94 V HN 0.497 nan 8.190 nan 0.000 0.461 95 A N 0.048 123.034 122.820 0.276 0.000 1.873 95 A HA -0.050 4.270 4.320 -0.000 0.000 0.215 95 A C 2.455 180.050 177.584 0.019 0.000 1.186 95 A CA 1.850 53.835 52.037 -0.086 0.000 0.616 95 A CB -0.789 17.915 19.000 -0.493 0.000 0.823 95 A HN 0.547 nan 8.150 nan 0.000 0.442 96 A N -0.020 122.835 122.820 0.057 0.000 1.908 96 A HA 0.109 4.429 4.320 -0.000 0.000 0.218 96 A C 2.498 179.923 177.584 -0.264 0.000 1.181 96 A CA 2.238 54.297 52.037 0.037 0.000 0.627 96 A CB -1.021 18.158 19.000 0.299 0.000 0.818 96 A HN 1.053 nan 8.150 nan 0.000 0.445 97 A N -0.292 122.402 122.820 -0.209 0.000 1.877 97 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 97 A C 2.167 179.706 177.584 -0.076 0.000 1.186 97 A CA 1.523 53.367 52.037 -0.320 0.000 0.620 97 A CB -0.602 18.481 19.000 0.138 0.000 0.822 97 A HN 0.474 nan 8.150 nan 0.000 0.443 98 L N -1.169 120.114 121.223 0.100 0.000 2.141 98 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 98 L C 2.508 179.455 176.870 0.127 0.000 1.094 98 L CA 0.607 55.559 54.840 0.186 0.000 0.763 98 L CB -0.463 41.806 42.059 0.350 0.000 0.908 98 L HN 0.364 nan 8.230 nan 0.000 0.437 99 L N -0.718 120.531 121.223 0.044 0.000 2.046 99 L HA -0.265 4.075 4.340 -0.000 0.000 0.208 99 L C 2.420 179.283 176.870 -0.012 0.000 1.077 99 L CA 1.834 56.615 54.840 -0.099 0.000 0.747 99 L CB -0.814 41.144 42.059 -0.169 0.000 0.896 99 L HN 0.178 nan 8.230 nan 0.000 0.432 100 Y N -1.030 119.198 120.300 -0.119 0.000 2.181 100 Y HA -0.271 4.279 4.550 -0.000 0.000 0.288 100 Y C 2.390 178.137 175.900 -0.255 0.000 1.146 100 Y CA 1.856 59.785 58.100 -0.285 0.000 1.164 100 Y CB -0.182 37.918 38.460 -0.601 0.000 0.982 100 Y HN 0.243 nan 8.280 nan 0.000 0.515 101 L N 0.403 121.635 121.223 0.015 0.000 2.017 101 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 101 L C 2.133 178.927 176.870 -0.127 0.000 1.073 101 L CA 1.837 56.667 54.840 -0.016 0.000 0.745 101 L CB -0.805 41.293 42.059 0.065 0.000 0.894 101 L HN 0.360 nan 8.230 nan 0.000 0.432 102 I N -0.508 119.986 120.570 -0.127 0.000 2.179 102 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 102 I C 2.602 178.543 176.117 -0.293 0.000 1.088 102 I CA 1.206 62.415 61.300 -0.151 0.000 1.357 102 I CB -0.695 37.233 38.000 -0.121 0.000 1.051 102 I HN 0.351 nan 8.210 nan 0.000 0.409 103 A N 0.003 122.524 122.820 -0.498 0.000 1.940 103 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 103 A C 2.418 179.462 177.584 -0.901 0.000 1.176 103 A CA 2.205 53.725 52.037 -0.862 0.000 0.631 103 A CB -0.744 17.328 19.000 -1.546 0.000 0.814 103 A HN 0.399 nan 8.150 nan 0.000 0.446 104 S N -0.589 114.661 115.700 -0.750 0.000 2.474 104 S HA 0.010 4.480 4.470 -0.000 0.000 0.235 104 S C 1.660 176.176 174.600 -0.140 0.000 0.997 104 S CA 0.715 58.723 58.200 -0.320 0.000 0.949 104 S CB -0.263 62.791 63.200 -0.244 0.000 0.766 104 S HN 0.764 nan 8.310 nan 0.000 0.517 105 G N 0.984 109.695 108.800 -0.149 0.000 3.210 105 G HA2 0.088 4.047 3.960 -0.000 0.000 0.220 105 G HA3 0.088 4.047 3.960 -0.000 0.000 0.220 105 G C 0.140 175.010 174.900 -0.049 0.000 1.200 105 G CA -0.190 44.867 45.100 -0.072 0.000 0.834 105 G HN 0.337 nan 8.290 nan 0.000 0.524 106 K N 0.968 121.336 120.400 -0.053 0.000 2.323 106 K HA 0.378 4.698 4.320 -0.000 0.000 0.259 106 K C -0.369 176.250 176.600 0.031 0.000 0.947 106 K CA -0.558 55.723 56.287 -0.009 0.000 0.819 106 K CB 1.101 33.595 32.500 -0.010 0.000 1.109 106 K HN -0.028 nan 8.250 nan 0.000 0.429 107 T N 2.160 116.730 114.554 0.026 0.000 2.908 107 T HA 0.204 4.554 4.350 -0.000 0.000 0.301 107 T C 1.085 175.814 174.700 0.048 0.000 1.019 107 T CA 1.035 63.154 62.100 0.033 0.000 1.152 107 T CB 0.692 69.570 68.868 0.017 0.000 0.966 107 T HN 0.936 nan 8.240 nan 0.000 0.540 108 G N 2.524 111.356 108.800 0.054 0.000 2.176 108 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.232 108 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.232 108 G C 0.064 175.000 174.900 0.061 0.000 0.986 108 G CA -0.299 44.825 45.100 0.040 0.000 0.643 108 G HN 0.790 nan 8.290 nan 0.000 0.522 109 F N 2.012 121.933 119.950 -0.048 0.000 2.572 109 F HA 0.494 5.021 4.527 -0.000 0.000 0.370 109 F C 0.046 175.804 175.800 -0.069 0.000 1.103 109 F CA 0.627 58.590 58.000 -0.061 0.000 1.286 109 F CB 0.817 39.752 39.000 -0.108 0.000 1.105 109 F HN 0.054 nan 8.300 nan 0.000 0.583 110 D N 4.842 124.608 120.400 -1.057 0.000 2.365 110 D HA 0.267 4.907 4.640 -0.000 0.000 0.235 110 D C 0.280 176.044 176.300 -0.893 0.000 1.368 110 D CA 0.081 53.578 54.000 -0.839 0.000 1.001 110 D CB 1.544 42.145 40.800 -0.330 0.000 1.364 110 D HN 0.684 nan 8.370 nan 0.000 0.577 111 A N 3.220 125.436 122.820 -1.008 0.000 1.908 111 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 111 A C 2.084 179.582 177.584 -0.144 0.000 1.181 111 A CA 2.163 53.938 52.037 -0.436 0.000 0.627 111 A CB -0.432 18.424 19.000 -0.239 0.000 0.818 111 A HN 0.609 nan 8.150 nan 0.000 0.445 112 A N -0.264 122.470 122.820 -0.144 0.000 1.855 112 A HA 0.189 4.509 4.320 -0.000 0.000 0.215 112 A C 2.551 180.143 177.584 0.014 0.000 1.191 112 A CA 2.203 54.194 52.037 -0.078 0.000 0.613 112 A CB -1.139 17.823 19.000 -0.065 0.000 0.829 112 A HN 1.064 nan 8.150 nan 0.000 0.442 113 A N 0.309 123.126 122.820 -0.005 0.000 1.858 113 A HA -0.104 4.215 4.320 -0.000 0.000 0.216 113 A C 2.533 180.181 177.584 0.106 0.000 1.190 113 A CA 2.549 54.619 52.037 0.056 0.000 0.617 113 A CB -1.085 17.916 19.000 0.001 0.000 0.827 113 A HN 1.043 nan 8.150 nan 0.000 0.443 114 S N -1.918 113.820 115.700 0.062 0.000 2.423 114 S HA 0.275 4.745 4.470 -0.000 0.000 0.231 114 S C 1.647 176.384 174.600 0.228 0.000 1.014 114 S CA 1.443 59.724 58.200 0.135 0.000 0.965 114 S CB -0.422 62.860 63.200 0.137 0.000 0.785 114 S HN 2.013 nan 8.310 nan 0.000 0.495 115 G N 0.408 109.353 108.800 0.242 0.000 2.194 115 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.236 115 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.236 115 G C 0.343 175.386 174.900 0.239 0.000 0.987 115 G CA -0.175 45.097 45.100 0.286 0.000 0.635 115 G HN 1.018 nan 8.290 nan 0.000 0.520 116 F N -0.178 119.825 119.950 0.088 0.000 3.056 116 F HA -0.117 4.410 4.527 -0.001 0.000 0.266 116 F C 1.648 177.501 175.800 0.089 0.000 0.957 116 F CA 1.747 59.821 58.000 0.124 0.000 0.894 116 F CB -0.919 38.173 39.000 0.153 0.000 0.832 116 F HN 2.156 nan 8.300 nan 0.000 0.745 117 A N 0.105 122.961 122.820 0.061 0.000 2.832 117 A HA -0.239 4.081 4.320 -0.000 0.000 0.280 117 A C 0.865 178.448 177.584 -0.002 0.000 1.464 117 A CA 1.116 53.157 52.037 0.007 0.000 0.804 117 A CB -1.963 16.985 19.000 -0.086 0.000 1.020 117 A HN 0.685 nan 8.150 nan 0.000 0.563 118 S N -0.289 115.437 115.700 0.044 0.000 2.603 118 S HA 0.391 4.861 4.470 -0.000 0.000 0.268 118 S C 0.489 175.105 174.600 0.027 0.000 1.317 118 S CA -0.144 58.037 58.200 -0.031 0.000 1.012 118 S CB 0.482 63.531 63.200 -0.252 0.000 0.926 118 S HN 0.672 nan 8.310 nan 0.000 0.539 119 N N 0.177 118.771 118.700 -0.177 0.000 2.479 119 N HA 0.636 5.376 4.740 -0.000 0.000 0.285 119 N C 0.027 175.483 175.510 -0.090 0.000 1.075 119 N CA -0.288 52.502 53.050 -0.434 0.000 0.967 119 N CB 1.298 38.993 38.487 -1.319 0.000 1.137 119 N HN 0.682 nan 8.380 nan 0.000 0.472 120 G N 0.357 109.236 108.800 0.132 0.000 2.660 120 G HA2 0.546 4.505 3.960 -0.000 0.000 0.290 120 G HA3 0.546 4.505 3.960 -0.000 0.000 0.290 120 G C -1.986 173.056 174.900 0.237 0.000 1.432 120 G CA -0.635 44.640 45.100 0.292 0.000 0.807 120 G HN 0.534 nan 8.290 nan 0.000 0.485 121 Y N -1.954 118.378 120.300 0.054 0.000 2.669 121 Y HA 0.811 5.361 4.550 -0.000 0.000 0.335 121 Y C 1.099 176.943 175.900 -0.094 0.000 1.116 121 Y CA -0.574 57.482 58.100 -0.074 0.000 1.081 121 Y CB 0.936 39.200 38.460 -0.327 0.000 1.297 121 Y HN 1.978 nan 8.280 nan 0.000 0.484 122 G N 0.766 109.651 108.800 0.142 0.000 2.634 122 G HA2 -0.484 3.476 3.960 -0.000 0.000 0.318 122 G HA3 -0.484 3.476 3.960 -0.000 0.000 0.318 122 G C 1.134 175.942 174.900 -0.153 0.000 1.207 122 G CA 1.091 46.204 45.100 0.021 0.000 0.987 122 G HN 1.145 nan 8.290 nan 0.000 0.547 123 E N -0.024 120.000 120.200 -0.293 0.000 2.209 123 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 123 E C 1.545 177.674 176.600 -0.785 0.000 0.993 123 E CA 1.532 57.621 56.400 -0.518 0.000 0.819 123 E CB -0.141 29.195 29.700 -0.607 0.000 0.745 123 E HN 0.683 nan 8.360 nan 0.000 0.477 124 H N -0.700 118.095 119.070 -0.458 0.000 2.528 124 H HA 0.179 4.735 4.556 -0.000 0.000 0.282 124 H C -0.130 174.978 175.328 -0.367 0.000 1.097 124 H CA -0.001 55.639 56.048 -0.681 0.000 1.121 124 H CB 0.486 29.471 29.762 -1.294 0.000 1.590 124 H HN -0.047 nan 8.280 nan 0.000 0.553 125 S N 2.136 117.770 115.700 -0.110 0.000 2.528 125 S HA 0.115 4.585 4.470 -0.000 0.000 0.277 125 S C -1.349 173.263 174.600 0.020 0.000 1.297 125 S CA -1.199 57.016 58.200 0.025 0.000 1.052 125 S CB 1.375 64.654 63.200 0.131 0.000 0.917 125 S HN -0.015 nan 8.310 nan 0.000 0.492 126 P HA -0.019 nan 4.420 nan 0.000 0.217 126 P C 1.025 178.390 177.300 0.108 0.000 1.148 126 P CA 1.260 64.408 63.100 0.079 0.000 0.828 126 P CB -0.044 31.702 31.700 0.077 0.000 0.783 127 G N -2.512 106.385 108.800 0.163 0.000 3.277 127 G HA2 0.354 4.314 3.960 -0.000 0.000 0.243 127 G HA3 0.354 4.314 3.960 -0.000 0.000 0.243 127 G C 0.865 175.752 174.900 -0.021 0.000 1.107 127 G CA 0.251 45.442 45.100 0.153 0.000 0.771 127 G HN 0.384 nan 8.290 nan 0.000 0.544 128 G N -0.615 108.175 108.800 -0.015 0.000 2.160 128 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.244 128 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.244 128 G C 0.062 174.872 174.900 -0.150 0.000 1.022 128 G CA -0.116 44.920 45.100 -0.107 0.000 0.741 128 G HN 0.413 nan 8.290 nan 0.000 0.508 129 Y N 1.631 121.925 120.300 -0.009 0.000 2.346 129 Y HA 0.442 4.992 4.550 -0.000 0.000 0.330 129 Y C 1.580 177.490 175.900 0.016 0.000 1.178 129 Y CA 0.233 58.337 58.100 0.007 0.000 1.331 129 Y CB 0.926 39.398 38.460 0.020 0.000 1.253 129 Y HN 0.438 nan 8.280 nan 0.000 0.529 130 S N 2.750 118.546 115.700 0.160 0.000 2.587 130 S HA -0.035 4.435 4.470 -0.000 0.000 0.260 130 S C 1.285 175.940 174.600 0.092 0.000 1.353 130 S CA -0.611 57.652 58.200 0.105 0.000 0.995 130 S CB 0.486 63.729 63.200 0.070 0.000 0.912 130 S HN 0.965 nan 8.310 nan 0.000 0.568 131 M N 0.261 119.880 119.600 0.031 0.000 2.149 131 M HA -0.090 4.389 4.480 -0.000 0.000 0.261 131 M C 1.790 178.021 176.300 -0.114 0.000 1.064 131 M CA 1.492 56.660 55.300 -0.220 0.000 1.102 131 M CB -0.437 31.989 32.600 -0.289 0.000 1.369 131 M HN 0.782 nan 8.290 nan 0.000 0.408 132 L N -0.276 120.943 121.223 -0.007 0.000 2.027 132 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 132 L C 2.255 179.155 176.870 0.049 0.000 1.074 132 L CA 2.000 56.858 54.840 0.029 0.000 0.745 132 L CB -0.846 41.235 42.059 0.036 0.000 0.898 132 L HN 0.244 nan 8.230 nan 0.000 0.433 133 S N 0.011 115.756 115.700 0.075 0.000 2.374 133 S HA -0.233 4.236 4.470 -0.000 0.000 0.227 133 S C 2.091 176.717 174.600 0.044 0.000 1.037 133 S CA 1.280 59.530 58.200 0.084 0.000 1.024 133 S CB -0.748 62.581 63.200 0.215 0.000 0.861 133 S HN 0.682 nan 8.310 nan 0.000 0.456 134 A N 1.387 124.244 122.820 0.062 0.000 1.877 134 A HA -0.046 4.273 4.320 -0.000 0.000 0.216 134 A C 2.153 179.853 177.584 0.194 0.000 1.186 134 A CA 1.534 53.631 52.037 0.101 0.000 0.620 134 A CB -0.844 18.163 19.000 0.012 0.000 0.822 134 A HN 0.413 nan 8.150 nan 0.000 0.443 135 L N 0.114 121.481 121.223 0.241 0.000 1.990 135 L HA -0.172 4.168 4.340 -0.000 0.000 0.213 135 L C 2.408 179.286 176.870 0.013 0.000 1.072 135 L CA 2.330 57.236 54.840 0.112 0.000 0.755 135 L CB -0.578 41.522 42.059 0.068 0.000 0.889 135 L HN 0.172 nan 8.230 nan 0.000 0.432 136 V N -1.309 118.618 119.914 0.022 0.000 2.287 136 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 136 V C 2.510 178.601 176.094 -0.006 0.000 1.053 136 V CA 1.767 64.069 62.300 0.002 0.000 1.027 136 V CB -0.641 31.187 31.823 0.009 0.000 0.646 136 V HN 0.439 nan 8.190 nan 0.000 0.447 137 V N -0.445 119.467 119.914 -0.004 0.000 2.358 137 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 137 V C 2.614 178.706 176.094 -0.004 0.000 1.047 137 V CA 1.884 64.174 62.300 -0.017 0.000 1.035 137 V CB -0.299 31.493 31.823 -0.052 0.000 0.658 137 V HN 0.566 nan 8.190 nan 0.000 0.452 138 E N -0.476 119.734 120.200 0.017 0.000 2.150 138 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 138 E C 1.999 178.577 176.600 -0.037 0.000 0.985 138 E CA 1.091 57.493 56.400 0.004 0.000 0.814 138 E CB -0.157 29.556 29.700 0.023 0.000 0.752 138 E HN 0.469 nan 8.360 nan 0.000 0.466 139 L N 0.288 121.481 121.223 -0.051 0.000 2.023 139 L HA -0.102 4.237 4.340 -0.000 0.000 0.205 139 L C 2.347 179.207 176.870 -0.018 0.000 1.073 139 L CA 1.124 55.934 54.840 -0.051 0.000 0.745 139 L CB -0.560 41.464 42.059 -0.059 0.000 0.900 139 L HN -0.123 nan 8.230 nan 0.000 0.435 140 V N -0.283 119.624 119.914 -0.011 0.000 2.295 140 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 140 V C 2.518 178.621 176.094 0.015 0.000 1.049 140 V CA 1.972 64.273 62.300 0.002 0.000 1.024 140 V CB -0.537 31.286 31.823 -0.000 0.000 0.648 140 V HN 0.391 nan 8.190 nan 0.000 0.447 141 L N -0.702 120.526 121.223 0.008 0.000 2.093 141 L HA -0.116 4.223 4.340 -0.000 0.000 0.208 141 L C 2.643 179.541 176.870 0.048 0.000 1.085 141 L CA 1.354 56.204 54.840 0.015 0.000 0.755 141 L CB -0.573 41.477 42.059 -0.015 0.000 0.904 141 L HN 0.295 nan 8.230 nan 0.000 0.435 142 S N -0.119 115.603 115.700 0.036 0.000 2.368 142 S HA -0.168 4.301 4.470 -0.000 0.000 0.225 142 S C 2.171 176.841 174.600 0.116 0.000 1.030 142 S CA 1.300 59.549 58.200 0.082 0.000 0.999 142 S CB -0.150 63.067 63.200 0.029 0.000 0.844 142 S HN 0.496 nan 8.310 nan 0.000 0.459 143 A N 1.250 124.108 122.820 0.064 0.000 1.877 143 A HA 0.044 4.364 4.320 -0.000 0.000 0.216 143 A C 2.326 179.952 177.584 0.070 0.000 1.186 143 A CA 1.853 53.919 52.037 0.048 0.000 0.620 143 A CB -1.479 17.534 19.000 0.021 0.000 0.822 143 A HN 0.532 nan 8.150 nan 0.000 0.443 144 G N -1.367 107.485 108.800 0.086 0.000 2.418 144 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.217 144 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.217 144 G C 1.436 176.436 174.900 0.167 0.000 1.158 144 G CA 1.139 46.301 45.100 0.102 0.000 0.771 144 G HN 0.397 nan 8.290 nan 0.000 0.545 145 F N 1.048 121.002 119.950 0.005 0.000 2.091 145 F HA -0.033 4.494 4.527 -0.000 0.000 0.299 145 F C 2.379 178.182 175.800 0.005 0.000 1.103 145 F CA 1.064 59.066 58.000 0.003 0.000 1.228 145 F CB -0.443 38.553 39.000 -0.006 0.000 0.984 145 F HN 0.057 nan 8.300 nan 0.000 0.477 146 L N -0.796 120.441 121.223 0.023 0.000 2.217 146 L HA -0.119 4.221 4.340 -0.000 0.000 0.211 146 L C 2.388 179.270 176.870 0.021 0.000 1.107 146 L CA 0.744 55.555 54.840 -0.048 0.000 0.783 146 L CB -0.647 41.422 42.059 0.017 0.000 0.919 146 L HN 0.199 nan 8.230 nan 0.000 0.442 147 L N -1.313 119.918 121.223 0.013 0.000 2.017 147 L HA -0.217 4.122 4.340 -0.000 0.000 0.208 147 L C 2.392 179.257 176.870 -0.008 0.000 1.073 147 L CA 1.162 56.020 54.840 0.031 0.000 0.745 147 L CB -0.105 42.002 42.059 0.079 0.000 0.894 147 L HN -0.009 nan 8.230 nan 0.000 0.432 148 V N 0.237 120.149 119.914 -0.004 0.000 2.287 148 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 148 V C 2.356 178.368 176.094 -0.136 0.000 1.053 148 V CA 2.252 64.535 62.300 -0.029 0.000 1.027 148 V CB -0.456 31.389 31.823 0.036 0.000 0.646 148 V HN 0.399 nan 8.190 nan 0.000 0.447 149 I N -0.626 119.800 120.570 -0.240 0.000 2.163 149 I HA -0.293 3.876 4.170 -0.000 0.000 0.243 149 I C 2.498 178.415 176.117 -0.332 0.000 1.085 149 I CA 1.910 63.009 61.300 -0.334 0.000 1.347 149 I CB -0.536 37.166 38.000 -0.497 0.000 1.044 149 I HN 0.358 nan 8.210 nan 0.000 0.408 150 H N 0.226 119.037 119.070 -0.432 0.000 2.321 150 H HA -0.090 4.466 4.556 -0.000 0.000 0.300 150 H C 2.323 177.137 175.328 -0.857 0.000 1.087 150 H CA 1.667 57.329 56.048 -0.643 0.000 1.319 150 H CB -0.764 28.503 29.762 -0.825 0.000 1.379 150 H HN 0.323 nan 8.280 nan 0.000 0.501 151 G N -0.049 108.337 108.800 -0.689 0.000 2.418 151 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 151 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 151 G C 1.856 176.699 174.900 -0.095 0.000 1.158 151 G CA 0.890 45.810 45.100 -0.300 0.000 0.771 151 G HN 0.532 nan 8.290 nan 0.000 0.545 152 A N 0.346 123.103 122.820 -0.104 0.000 2.066 152 A HA 0.121 4.441 4.320 -0.000 0.000 0.218 152 A C 2.318 179.879 177.584 -0.037 0.000 1.157 152 A CA 2.187 54.201 52.037 -0.038 0.000 0.670 152 A CB -0.448 18.526 19.000 -0.043 0.000 0.804 152 A HN 0.535 nan 8.150 nan 0.000 0.453 153 T N -2.846 111.647 114.554 -0.102 0.000 3.134 153 T HA 0.145 4.495 4.350 -0.000 0.000 0.260 153 T C 0.249 174.910 174.700 -0.064 0.000 1.027 153 T CA -0.149 61.897 62.100 -0.089 0.000 0.913 153 T CB -0.234 68.542 68.868 -0.153 0.000 1.046 153 T HN 0.341 nan 8.240 nan 0.000 0.553 154 D N 1.656 122.040 120.400 -0.026 0.000 2.400 154 D HA 0.054 4.694 4.640 -0.000 0.000 0.238 154 D C 1.048 177.377 176.300 0.048 0.000 1.157 154 D CA 0.030 54.073 54.000 0.071 0.000 0.889 154 D CB 1.059 41.989 40.800 0.216 0.000 1.199 154 D HN 0.141 nan 8.370 nan 0.000 0.436 155 K N 1.830 122.234 120.400 0.008 0.000 2.160 155 K HA -0.169 4.150 4.320 -0.000 0.000 0.206 155 K C 1.425 177.841 176.600 -0.306 0.000 1.047 155 K CA 1.373 57.540 56.287 -0.200 0.000 0.930 155 K CB -0.031 32.238 32.500 -0.386 0.000 0.720 155 K HN 0.420 nan 8.250 nan 0.000 0.450 156 F N -0.070 119.918 119.950 0.062 0.000 2.727 156 F HA 0.263 4.790 4.527 -0.000 0.000 0.302 156 F C 0.560 176.395 175.800 0.057 0.000 1.097 156 F CA -0.619 57.414 58.000 0.056 0.000 1.330 156 F CB 0.415 39.446 39.000 0.052 0.000 1.084 156 F HN -0.120 nan 8.300 nan 0.000 0.578 157 A N 2.679 125.604 122.820 0.175 0.000 2.409 157 A HA 0.341 4.661 4.320 -0.000 0.000 0.267 157 A C -1.940 175.717 177.584 0.122 0.000 1.127 157 A CA -1.374 50.741 52.037 0.130 0.000 0.795 157 A CB -0.598 18.461 19.000 0.099 0.000 1.061 157 A HN -0.007 nan 8.150 nan 0.000 0.502 158 P HA 0.188 nan 4.420 nan 0.000 0.264 158 P C -0.053 177.415 177.300 0.280 0.000 1.183 158 P CA 0.272 63.479 63.100 0.179 0.000 0.763 158 P CB 0.646 32.428 31.700 0.137 0.000 0.807 159 A N 2.583 125.533 122.820 0.217 0.000 2.440 159 A HA 0.506 4.826 4.320 -0.000 0.000 0.251 159 A C 1.436 179.101 177.584 0.135 0.000 1.089 159 A CA 0.513 52.639 52.037 0.147 0.000 0.779 159 A CB -0.742 18.304 19.000 0.077 0.000 1.022 159 A HN 0.916 nan 8.150 nan 0.000 0.492 160 G N 0.444 109.291 108.800 0.078 0.000 2.213 160 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.226 160 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.226 160 G C 0.445 175.315 174.900 -0.050 0.000 0.992 160 G CA 0.577 45.665 45.100 -0.019 0.000 0.632 160 G HN 0.671 nan 8.290 nan 0.000 0.511 161 F N 1.535 121.545 119.950 0.100 0.000 2.776 161 F HA 0.502 5.029 4.527 -0.000 0.000 0.300 161 F C 2.660 178.466 175.800 0.011 0.000 1.116 161 F CA 1.152 59.209 58.000 0.096 0.000 1.375 161 F CB 0.050 39.099 39.000 0.081 0.000 1.109 161 F HN 0.301 nan 8.300 nan 0.000 0.585 162 A N 0.993 123.875 122.820 0.102 0.000 1.940 162 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 162 A C -0.256 177.269 177.584 -0.099 0.000 1.176 162 A CA 1.562 53.600 52.037 0.002 0.000 0.631 162 A CB -1.813 17.167 19.000 -0.034 0.000 0.814 162 A HN 0.180 nan 8.150 nan 0.000 0.446 163 P HA -0.111 nan 4.420 nan 0.000 0.218 163 P C 1.314 178.473 177.300 -0.236 0.000 1.149 163 P CA 0.866 63.695 63.100 -0.452 0.000 0.817 163 P CB -0.099 30.816 31.700 -1.308 0.000 0.785 164 I N -0.643 119.865 120.570 -0.104 0.000 2.163 164 I HA -0.233 3.937 4.170 -0.000 0.000 0.240 164 I C 2.359 178.539 176.117 0.104 0.000 1.081 164 I CA 1.478 62.843 61.300 0.107 0.000 1.353 164 I CB -0.934 37.218 38.000 0.252 0.000 1.054 164 I HN -0.100 nan 8.210 nan 0.000 0.407 165 A N 0.934 123.811 122.820 0.094 0.000 1.908 165 A HA -0.182 4.137 4.320 -0.000 0.000 0.218 165 A C 2.296 179.934 177.584 0.090 0.000 1.181 165 A CA 1.720 53.807 52.037 0.084 0.000 0.627 165 A CB -0.788 18.249 19.000 0.063 0.000 0.818 165 A HN 0.421 nan 8.150 nan 0.000 0.445 166 I N -1.104 119.505 120.570 0.064 0.000 2.400 166 I HA -0.054 4.115 4.170 -0.000 0.000 0.248 166 I C 2.675 178.935 176.117 0.238 0.000 1.109 166 I CA 0.832 62.193 61.300 0.102 0.000 1.425 166 I CB -0.557 37.430 38.000 -0.022 0.000 1.094 166 I HN 0.385 nan 8.210 nan 0.000 0.425 167 G N 1.304 110.205 108.800 0.168 0.000 2.402 167 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.216 167 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.216 167 G C 1.690 176.698 174.900 0.180 0.000 1.162 167 G CA 0.405 45.623 45.100 0.196 0.000 0.777 167 G HN 0.231 nan 8.290 nan 0.000 0.539 168 L N 0.655 121.968 121.223 0.149 0.000 2.217 168 L HA 0.035 4.375 4.340 -0.000 0.000 0.211 168 L C 3.333 180.276 176.870 0.121 0.000 1.107 168 L CA 0.688 55.602 54.840 0.123 0.000 0.783 168 L CB -0.354 41.770 42.059 0.108 0.000 0.919 168 L HN 0.301 nan 8.230 nan 0.000 0.442 169 A N 0.166 123.087 122.820 0.167 0.000 1.933 169 A HA -0.210 4.109 4.320 -0.000 0.000 0.218 169 A C 2.207 179.859 177.584 0.113 0.000 1.175 169 A CA 1.473 53.623 52.037 0.188 0.000 0.628 169 A CB -0.503 18.683 19.000 0.310 0.000 0.814 169 A HN 0.311 nan 8.150 nan 0.000 0.444 170 L N -0.526 120.766 121.223 0.116 0.000 2.109 170 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 170 L C 2.481 179.373 176.870 0.038 0.000 1.086 170 L CA 2.558 57.371 54.840 -0.045 0.000 0.760 170 L CB -1.045 41.032 42.059 0.030 0.000 0.910 170 L HN 0.350 nan 8.230 nan 0.000 0.437 171 T N -0.121 114.469 114.554 0.059 0.000 2.684 171 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 171 T C 1.796 176.449 174.700 -0.078 0.000 1.036 171 T CA 1.805 63.905 62.100 -0.001 0.000 1.148 171 T CB -0.414 68.477 68.868 0.039 0.000 0.863 171 T HN 0.315 nan 8.240 nan 0.000 0.436 172 L N 1.211 122.418 121.223 -0.027 0.000 1.989 172 L HA -0.044 4.296 4.340 -0.000 0.000 0.211 172 L C 2.190 179.013 176.870 -0.078 0.000 1.071 172 L CA 1.670 56.489 54.840 -0.035 0.000 0.749 172 L CB -0.821 41.244 42.059 0.010 0.000 0.890 172 L HN 0.281 nan 8.230 nan 0.000 0.431 173 I N -0.110 120.421 120.570 -0.064 0.000 2.194 173 I HA -0.293 3.877 4.170 -0.000 0.000 0.246 173 I C 2.460 178.480 176.117 -0.161 0.000 1.093 173 I CA 1.537 62.804 61.300 -0.055 0.000 1.355 173 I CB -1.100 36.873 38.000 -0.044 0.000 1.046 173 I HN 0.498 nan 8.210 nan 0.000 0.413 174 G N 0.642 109.127 108.800 -0.526 0.000 2.432 174 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.219 174 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.219 174 G C 1.668 176.213 174.900 -0.592 0.000 1.135 174 G CA 0.370 44.681 45.100 -1.316 0.000 0.767 174 G HN 0.306 nan 8.290 nan 0.000 0.550 175 L N -0.183 120.853 121.223 -0.311 0.000 2.201 175 L HA 0.081 4.421 4.340 -0.000 0.000 0.212 175 L C 2.611 179.408 176.870 -0.123 0.000 1.105 175 L CA 0.464 55.210 54.840 -0.157 0.000 0.775 175 L CB -0.189 41.821 42.059 -0.081 0.000 0.913 175 L HN 0.230 nan 8.230 nan 0.000 0.440 176 I N -1.203 119.284 120.570 -0.139 0.000 2.429 176 I HA -0.142 4.028 4.170 -0.000 0.000 0.247 176 I C 2.434 178.474 176.117 -0.129 0.000 1.099 176 I CA 1.231 62.471 61.300 -0.099 0.000 1.422 176 I CB -0.038 37.918 38.000 -0.074 0.000 1.112 176 I HN 0.215 nan 8.210 nan 0.000 0.430 177 S N 0.047 115.653 115.700 -0.155 0.000 2.502 177 S HA 0.196 4.666 4.470 -0.000 0.000 0.215 177 S C 1.853 176.348 174.600 -0.175 0.000 1.009 177 S CA -0.227 57.895 58.200 -0.131 0.000 0.908 177 S CB -0.378 62.803 63.200 -0.033 0.000 0.801 177 S HN 0.277 nan 8.310 nan 0.000 0.505 178 I N 2.671 123.066 120.570 -0.291 0.000 2.145 178 I HA -0.109 4.060 4.170 -0.000 0.000 0.244 178 I C -0.892 174.980 176.117 -0.408 0.000 1.075 178 I CA 1.361 62.396 61.300 -0.441 0.000 1.332 178 I CB -1.269 36.217 38.000 -0.858 0.000 1.033 178 I HN 0.274 nan 8.210 nan 0.000 0.410 179 P HA -0.097 nan 4.420 nan 0.000 0.220 179 P C 1.718 179.003 177.300 -0.025 0.000 1.148 179 P CA 1.082 64.135 63.100 -0.079 0.000 0.803 179 P CB 0.031 31.783 31.700 0.087 0.000 0.782 180 V N -0.888 118.915 119.914 -0.185 0.000 2.446 180 V HA -0.070 4.049 4.120 -0.000 0.000 0.244 180 V C 2.011 178.108 176.094 0.006 0.000 1.039 180 V CA 2.348 64.512 62.300 -0.226 0.000 1.045 180 V CB -1.503 30.061 31.823 -0.431 0.000 0.681 180 V HN 0.270 nan 8.190 nan 0.000 0.459 181 T N -5.176 109.383 114.554 0.008 0.000 3.087 181 T HA 0.223 4.573 4.350 -0.000 0.000 0.283 181 T C 0.738 175.427 174.700 -0.019 0.000 0.956 181 T CA 0.371 62.532 62.100 0.102 0.000 0.894 181 T CB -0.081 68.936 68.868 0.248 0.000 1.160 181 T HN 0.246 nan 8.240 nan 0.000 0.532 182 N N 0.931 119.587 118.700 -0.073 0.000 2.800 182 N HA -0.210 4.530 4.740 -0.000 0.000 0.250 182 N C -0.159 175.288 175.510 -0.104 0.000 1.078 182 N CA 1.023 54.003 53.050 -0.118 0.000 0.804 182 N CB -2.188 36.265 38.487 -0.057 0.000 1.135 182 N HN 0.905 nan 8.380 nan 0.000 0.565 183 F N -1.372 118.409 119.950 -0.282 0.000 2.173 183 F HA -0.247 4.280 4.527 -0.000 0.000 0.477 183 F C 0.670 176.234 175.800 -0.392 0.000 1.237 183 F CA 0.898 58.687 58.000 -0.352 0.000 1.543 183 F CB -1.234 37.489 39.000 -0.461 0.000 2.432 183 F HN 0.112 nan 8.300 nan 0.000 0.736 184 S N 3.718 119.127 115.700 -0.486 0.000 3.036 184 S HA 0.187 4.657 4.470 -0.000 0.000 0.194 184 S C 1.690 175.967 174.600 -0.538 0.000 0.797 184 S CA 1.339 59.232 58.200 -0.512 0.000 0.822 184 S CB -0.165 62.886 63.200 -0.250 0.000 0.810 184 S HN 2.111 nan 8.310 nan 0.000 0.629 185 V N 1.330 121.072 119.914 -0.286 0.000 3.301 185 V HA -0.168 3.952 4.120 -0.000 0.000 0.170 185 V C -0.493 175.490 176.094 -0.185 0.000 0.500 185 V CA 1.594 63.769 62.300 -0.209 0.000 1.096 185 V CB -2.763 28.905 31.823 -0.259 0.000 1.244 185 V HN 0.679 nan 8.190 nan 0.000 1.071 186 N N -0.056 118.515 118.700 -0.215 0.000 2.699 186 N HA 0.419 5.159 4.740 -0.000 0.000 0.271 186 N C -1.889 173.452 175.510 -0.282 0.000 1.216 186 N CA -1.198 51.733 53.050 -0.198 0.000 0.844 186 N CB 2.152 40.543 38.487 -0.160 0.000 1.462 186 N HN 0.128 nan 8.380 nan 0.000 0.555 187 P HA 0.015 nan 4.420 nan 0.000 0.222 187 P C 0.980 177.906 177.300 -0.623 0.000 1.147 187 P CA 0.813 63.385 63.100 -0.880 0.000 0.790 187 P CB 0.370 30.893 31.700 -1.962 0.000 0.780 188 A N 0.255 122.867 122.820 -0.346 0.000 1.929 188 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 188 A C 2.432 180.010 177.584 -0.011 0.000 1.176 188 A CA 1.104 53.100 52.037 -0.068 0.000 0.628 188 A CB -1.008 18.002 19.000 0.018 0.000 0.816 188 A HN -0.014 nan 8.150 nan 0.000 0.444 189 R N 0.265 120.732 120.500 -0.055 0.000 2.075 189 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 189 R C 1.983 178.252 176.300 -0.051 0.000 1.126 189 R CA 1.920 58.003 56.100 -0.028 0.000 0.963 189 R CB -0.548 29.724 30.300 -0.046 0.000 0.858 189 R HN 0.451 nan 8.270 nan 0.000 0.435 190 S N 0.001 115.635 115.700 -0.109 0.000 2.383 190 S HA -0.060 4.409 4.470 -0.000 0.000 0.227 190 S C 1.812 176.433 174.600 0.035 0.000 1.026 190 S CA 1.688 59.831 58.200 -0.095 0.000 0.981 190 S CB -0.107 63.018 63.200 -0.126 0.000 0.818 190 S HN 0.466 nan 8.310 nan 0.000 0.472 191 T N 2.395 117.017 114.554 0.113 0.000 2.812 191 T HA 0.043 4.393 4.350 -0.000 0.000 0.264 191 T C 2.201 177.002 174.700 0.169 0.000 1.042 191 T CA 1.057 63.287 62.100 0.217 0.000 1.140 191 T CB -0.485 68.601 68.868 0.363 0.000 0.870 191 T HN 0.436 nan 8.240 nan 0.000 0.445 192 A N 1.571 124.487 122.820 0.159 0.000 1.892 192 A HA -0.107 4.212 4.320 -0.000 0.000 0.218 192 A C 2.593 180.368 177.584 0.319 0.000 1.188 192 A CA 2.197 54.361 52.037 0.212 0.000 0.631 192 A CB -0.939 18.156 19.000 0.158 0.000 0.822 192 A HN 0.521 nan 8.150 nan 0.000 0.447 193 V N -3.665 116.391 119.914 0.237 0.000 3.174 193 V HA 0.370 4.490 4.120 -0.000 0.000 0.254 193 V C 2.394 178.664 176.094 0.293 0.000 1.120 193 V CA 1.003 63.520 62.300 0.360 0.000 1.114 193 V CB -0.894 30.990 31.823 0.102 0.000 0.756 193 V HN 0.487 nan 8.190 nan 0.000 0.467 194 A N 1.462 124.347 122.820 0.109 0.000 1.902 194 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 194 A C 2.151 179.708 177.584 -0.046 0.000 1.181 194 A CA 2.259 54.285 52.037 -0.018 0.000 0.623 194 A CB -0.728 18.272 19.000 -0.001 0.000 0.818 194 A HN 0.550 nan 8.150 nan 0.000 0.443 195 I N -1.793 118.750 120.570 -0.044 0.000 2.248 195 I HA -0.290 3.879 4.170 -0.000 0.000 0.248 195 I C 2.074 177.931 176.117 -0.434 0.000 1.107 195 I CA 1.528 62.675 61.300 -0.256 0.000 1.373 195 I CB -0.332 37.453 38.000 -0.359 0.000 1.055 195 I HN 0.335 nan 8.210 nan 0.000 0.418 196 F N -0.378 119.532 119.950 -0.067 0.000 2.473 196 F HA -0.051 4.476 4.527 -0.000 0.000 0.294 196 F C 2.579 178.271 175.800 -0.180 0.000 1.103 196 F CA 0.583 58.460 58.000 -0.205 0.000 1.442 196 F CB -0.432 38.392 39.000 -0.293 0.000 1.097 196 F HN 0.027 nan 8.300 nan 0.000 0.547 197 Q N 0.768 120.593 119.800 0.041 0.000 2.046 197 Q HA -0.070 4.270 4.340 -0.000 0.000 0.200 197 Q C 2.111 177.987 176.000 -0.207 0.000 0.975 197 Q CA 1.801 57.532 55.803 -0.120 0.000 0.836 197 Q CB -0.505 28.048 28.738 -0.308 0.000 0.896 197 Q HN 0.505 nan 8.270 nan 0.000 0.428 198 G N -1.504 107.164 108.800 -0.220 0.000 2.225 198 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.254 198 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.254 198 G C 0.588 175.391 174.900 -0.163 0.000 0.988 198 G CA 0.950 45.940 45.100 -0.184 0.000 0.625 198 G HN 0.748 nan 8.290 nan 0.000 0.527 199 G N -0.274 108.388 108.800 -0.230 0.000 2.887 199 G HA2 0.431 4.391 3.960 -0.000 0.000 0.210 199 G HA3 0.431 4.391 3.960 -0.000 0.000 0.210 199 G C 1.422 176.235 174.900 -0.144 0.000 1.964 199 G CA 0.700 45.714 45.100 -0.145 0.000 0.738 199 G HN 0.714 nan 8.290 nan 0.000 0.790 200 W N 1.339 122.565 121.300 -0.124 0.000 2.350 200 W HA 0.070 4.730 4.660 -0.000 0.000 0.289 200 W C 1.989 178.401 176.519 -0.179 0.000 1.215 200 W CA 1.353 58.562 57.345 -0.227 0.000 1.236 200 W CB -1.014 28.054 29.460 -0.654 0.000 1.130 200 W HN 0.318 nan 8.180 nan 0.000 0.541 201 A N 1.989 124.427 122.820 -0.637 0.000 1.933 201 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 201 A C 2.298 179.845 177.584 -0.061 0.000 1.175 201 A CA 1.863 53.642 52.037 -0.430 0.000 0.628 201 A CB -1.056 17.508 19.000 -0.727 0.000 0.814 201 A HN 0.374 nan 8.150 nan 0.000 0.444 202 L N -0.586 120.593 121.223 -0.074 0.000 2.141 202 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 202 L C 2.447 179.408 176.870 0.152 0.000 1.094 202 L CA 1.373 56.238 54.840 0.043 0.000 0.763 202 L CB -0.560 41.495 42.059 -0.007 0.000 0.908 202 L HN 0.500 nan 8.230 nan 0.000 0.437 203 E N -0.207 120.092 120.200 0.164 0.000 2.208 203 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 203 E C 1.662 178.505 176.600 0.404 0.000 0.988 203 E CA 0.738 57.291 56.400 0.254 0.000 0.828 203 E CB 0.023 29.851 29.700 0.213 0.000 0.763 203 E HN 0.612 nan 8.360 nan 0.000 0.478 204 Q N 0.130 120.134 119.800 0.339 0.000 2.282 204 Q HA 0.071 4.411 4.340 -0.000 0.000 0.206 204 Q C 1.822 178.005 176.000 0.304 0.000 0.878 204 Q CA -0.221 55.767 55.803 0.307 0.000 0.944 204 Q CB 0.341 29.182 28.738 0.171 0.000 1.100 204 Q HN 0.119 nan 8.270 nan 0.000 0.509 205 L N 1.957 123.410 121.223 0.383 0.000 2.081 205 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 205 L C 2.138 179.309 176.870 0.501 0.000 1.080 205 L CA 1.814 56.927 54.840 0.455 0.000 0.754 205 L CB -0.773 41.510 42.059 0.374 0.000 0.893 205 L HN 0.529 nan 8.230 nan 0.000 0.433 206 W N -1.068 120.469 121.300 0.396 0.000 2.305 206 W HA -0.342 4.317 4.660 -0.000 0.000 0.308 206 W C 2.173 178.892 176.519 0.332 0.000 1.226 206 W CA 1.287 58.827 57.345 0.325 0.000 1.253 206 W CB -1.856 27.725 29.460 0.201 0.000 1.146 206 W HN 0.292 nan 8.180 nan 0.000 0.507 207 F N 1.164 120.457 119.950 -1.094 0.000 2.161 207 F HA -0.145 4.382 4.527 -0.000 0.000 0.300 207 F C 1.775 177.137 175.800 -0.730 0.000 1.089 207 F CA 1.944 59.162 58.000 -1.304 0.000 1.282 207 F CB -0.683 37.436 39.000 -1.469 0.000 1.010 207 F HN -0.270 nan 8.300 nan 0.000 0.485 208 F N -2.143 117.847 119.950 0.066 0.000 2.732 208 F HA 0.078 4.604 4.527 -0.001 0.000 0.303 208 F C 0.962 176.689 175.800 -0.122 0.000 1.110 208 F CA -0.179 57.815 58.000 -0.011 0.000 1.355 208 F CB -0.794 38.225 39.000 0.033 0.000 1.081 208 F HN -0.004 nan 8.300 nan 0.000 0.565 209 W N -1.165 120.182 121.300 0.079 0.000 2.726 209 W HA 0.056 4.716 4.660 -0.000 0.000 0.285 209 W C 2.198 178.714 176.519 -0.005 0.000 1.110 209 W CA 0.761 58.148 57.345 0.070 0.000 1.579 209 W CB -0.873 28.659 29.460 0.119 0.000 1.118 209 W HN -0.363 nan 8.180 nan 0.000 0.556 210 V N 0.314 120.349 119.914 0.203 0.000 2.255 210 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 210 V C 1.874 177.914 176.094 -0.089 0.000 1.051 210 V CA 1.944 64.295 62.300 0.085 0.000 1.018 210 V CB -1.312 30.585 31.823 0.124 0.000 0.641 210 V HN 0.018 nan 8.190 nan 0.000 0.445 211 V N 0.238 119.951 119.914 -0.336 0.000 2.270 211 V HA -0.128 3.991 4.120 -0.000 0.000 0.245 211 V C 0.088 176.060 176.094 -0.204 0.000 1.043 211 V CA 2.405 64.467 62.300 -0.396 0.000 1.014 211 V CB -2.037 29.300 31.823 -0.811 0.000 0.645 211 V HN 0.513 nan 8.190 nan 0.000 0.447 212 P HA -0.120 nan 4.420 nan 0.000 0.218 212 P C 1.754 179.035 177.300 -0.032 0.000 1.148 212 P CA 1.522 64.574 63.100 -0.080 0.000 0.822 212 P CB -0.029 31.623 31.700 -0.080 0.000 0.784 213 I N -1.352 119.210 120.570 -0.013 0.000 2.193 213 I HA -0.184 3.985 4.170 -0.000 0.000 0.240 213 I C 2.240 178.387 176.117 0.050 0.000 1.084 213 I CA 1.196 62.523 61.300 0.046 0.000 1.365 213 I CB -0.822 37.241 38.000 0.105 0.000 1.064 213 I HN -0.208 nan 8.210 nan 0.000 0.410 214 V N 1.210 121.139 119.914 0.025 0.000 2.324 214 V HA -0.279 3.841 4.120 -0.000 0.000 0.250 214 V C 2.546 178.645 176.094 0.009 0.000 1.060 214 V CA 2.317 64.630 62.300 0.021 0.000 1.042 214 V CB -1.430 30.388 31.823 -0.009 0.000 0.650 214 V HN 0.616 nan 8.190 nan 0.000 0.450 215 G N -0.343 108.450 108.800 -0.012 0.000 2.418 215 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.217 215 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.217 215 G C 1.604 176.517 174.900 0.020 0.000 1.158 215 G CA 0.892 45.989 45.100 -0.005 0.000 0.771 215 G HN 0.593 nan 8.290 nan 0.000 0.545 216 G N 0.912 109.733 108.800 0.036 0.000 2.408 216 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.217 216 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.217 216 G C 1.769 176.698 174.900 0.047 0.000 1.150 216 G CA 0.709 45.839 45.100 0.050 0.000 0.776 216 G HN 0.432 nan 8.290 nan 0.000 0.542 217 I N 0.581 121.190 120.570 0.065 0.000 2.127 217 I HA -0.196 3.974 4.170 -0.000 0.000 0.241 217 I C 2.661 178.780 176.117 0.003 0.000 1.075 217 I CA 0.970 62.308 61.300 0.064 0.000 1.334 217 I CB -0.228 37.837 38.000 0.107 0.000 1.040 217 I HN 0.132 nan 8.210 nan 0.000 0.405 218 I N 0.661 121.233 120.570 0.002 0.000 2.208 218 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 218 I C 2.665 178.759 176.117 -0.038 0.000 1.097 218 I CA 1.785 63.075 61.300 -0.017 0.000 1.363 218 I CB -0.909 37.086 38.000 -0.009 0.000 1.051 218 I HN 0.302 nan 8.210 nan 0.000 0.413 219 G N 0.322 109.103 108.800 -0.031 0.000 2.459 219 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 219 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 219 G C 1.730 176.531 174.900 -0.166 0.000 1.183 219 G CA 0.879 45.948 45.100 -0.051 0.000 0.776 219 G HN 0.503 nan 8.290 nan 0.000 0.552 220 G N 0.863 109.529 108.800 -0.223 0.000 2.446 220 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 220 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 220 G C 1.843 176.566 174.900 -0.294 0.000 1.168 220 G CA 0.870 45.686 45.100 -0.472 0.000 0.771 220 G HN 0.418 nan 8.290 nan 0.000 0.551 221 L N -0.014 121.114 121.223 -0.159 0.000 2.046 221 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 221 L C 2.898 179.709 176.870 -0.098 0.000 1.077 221 L CA 0.767 55.537 54.840 -0.117 0.000 0.747 221 L CB -0.379 41.629 42.059 -0.086 0.000 0.896 221 L HN 0.206 nan 8.230 nan 0.000 0.432 222 I N -1.467 119.053 120.570 -0.084 0.000 2.163 222 I HA -0.372 3.797 4.170 -0.000 0.000 0.243 222 I C 2.525 178.596 176.117 -0.075 0.000 1.085 222 I CA 1.637 62.898 61.300 -0.065 0.000 1.347 222 I CB -0.320 37.657 38.000 -0.038 0.000 1.044 222 I HN 0.173 nan 8.210 nan 0.000 0.408 223 Y N 1.291 121.482 120.300 -0.181 0.000 2.114 223 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 223 Y C 2.857 178.689 175.900 -0.113 0.000 1.143 223 Y CA 1.768 59.776 58.100 -0.154 0.000 1.135 223 Y CB -0.211 38.111 38.460 -0.229 0.000 0.980 223 Y HN -0.050 nan 8.280 nan 0.000 0.499 224 R N -0.489 120.010 120.500 -0.001 0.000 2.073 224 R HA -0.160 4.179 4.340 -0.000 0.000 0.234 224 R C 2.134 178.391 176.300 -0.072 0.000 1.134 224 R CA 2.246 58.344 56.100 -0.004 0.000 0.952 224 R CB -0.575 29.710 30.300 -0.023 0.000 0.850 224 R HN 0.523 nan 8.270 nan 0.000 0.433 225 T N -2.358 112.143 114.554 -0.087 0.000 3.067 225 T HA 0.092 4.442 4.350 -0.000 0.000 0.257 225 T C 1.731 176.372 174.700 -0.098 0.000 1.105 225 T CA 0.498 62.548 62.100 -0.082 0.000 1.104 225 T CB 0.164 68.990 68.868 -0.070 0.000 0.925 225 T HN 0.233 nan 8.240 nan 0.000 0.498 226 L N -1.170 119.973 121.223 -0.134 0.000 2.730 226 L HA 0.467 4.807 4.340 -0.000 0.000 0.236 226 L C 2.151 178.907 176.870 -0.191 0.000 1.061 226 L CA 0.076 54.836 54.840 -0.134 0.000 0.898 226 L CB 0.017 42.013 42.059 -0.104 0.000 1.270 226 L HN 0.112 nan 8.230 nan 0.000 0.500 227 L N -0.475 120.553 121.223 -0.325 0.000 2.388 227 L HA 0.117 4.456 4.340 -0.000 0.000 0.209 227 L C 2.292 178.847 176.870 -0.525 0.000 1.061 227 L CA 0.481 55.045 54.840 -0.460 0.000 0.834 227 L CB 0.018 41.691 42.059 -0.644 0.000 1.029 227 L HN 0.167 nan 8.230 nan 0.000 0.473 228 E N 0.641 120.496 120.200 -0.576 0.000 2.150 228 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 228 E C 0.781 177.326 176.600 -0.092 0.000 0.985 228 E CA 0.503 56.745 56.400 -0.264 0.000 0.814 228 E CB 0.424 30.103 29.700 -0.034 0.000 0.752 228 E HN -0.047 nan 8.360 nan 0.000 0.466 229 K N 1.890 122.230 120.400 -0.099 0.000 2.436 229 K HA -0.002 4.317 4.320 -0.000 0.000 0.282 229 K C -0.657 175.906 176.600 -0.063 0.000 1.044 229 K CA 0.234 56.489 56.287 -0.053 0.000 1.028 229 K CB 0.354 32.821 32.500 -0.054 0.000 0.919 229 K HN -0.001 nan 8.250 nan 0.000 0.474 230 R N 2.377 122.852 120.500 -0.041 0.000 2.221 230 R HA 0.270 4.609 4.340 -0.000 0.000 0.327 230 R C 0.323 176.591 176.300 -0.054 0.000 1.033 230 R CA -0.250 55.801 56.100 -0.082 0.000 0.887 230 R CB 0.157 30.380 30.300 -0.128 0.000 1.057 230 R HN 0.793 nan 8.270 nan 0.000 0.455 231 D N 0.000 120.362 120.400 -0.063 0.000 6.856 231 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 231 D CA 0.000 53.974 54.000 -0.044 0.000 0.868 231 D CB 0.000 40.777 40.800 -0.039 0.000 0.688 231 D HN 0.000 nan 8.370 nan 0.000 0.683