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 1w1i_1_E DATA FIRST_RESID 4 DATA SEQUENCE TPAFDKPKVE LHVHLDGAIK PETILYYGKR RGIALPADTP EELLNIIGMD DATA SEQUENCE KPLTLPDFLA KFDYYMPAIA GCRDAIKRIA YEFVEMKAKD GVVYVEVRYS DATA SEQUENCE PHLLANSKVE PIPWNQAEGD LTPDEVVSLV NQGLQEGERD FGVKVRSILC DATA SEQUENCE CMRHQPSWSS EVVELCKKYR EQTVVAIDLA GDETIEGSSL FPGHVQAYAE DATA SEQUENCE AVKSGVHRTV HAGEVGSANV VKEAVDTLKT ERLGHGYHTL EDTTLYNRLR DATA SEQUENCE QENMHFEICP WSSYLTGAWK PDTEHAVIRF KNDQVNYSLN TDDPLIFKST DATA SEQUENCE LDTDYQMTKK DMGFTEEEFK RLNINAAKSS FLPEDEKKEL LDLLYKAYRM DATA SEQUENCE PS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.689 174.700 -0.018 0.000 1.109 4 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 4 T CB 0.000 68.852 68.868 -0.027 0.000 0.612 5 P HA 0.446 nan 4.420 nan 0.000 0.256 5 P C 0.929 178.221 177.300 -0.013 0.000 1.173 5 P CA 0.617 63.688 63.100 -0.049 0.000 0.768 5 P CB 0.358 32.006 31.700 -0.086 0.000 0.758 6 A N 3.753 126.580 122.820 0.013 0.000 1.903 6 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 6 A C 0.814 178.512 177.584 0.190 0.000 1.191 6 A CA 1.413 53.510 52.037 0.100 0.000 0.638 6 A CB -0.799 18.268 19.000 0.112 0.000 0.823 6 A HN 0.550 nan 8.150 nan 0.000 0.451 7 F N -0.164 119.707 119.950 -0.131 0.000 2.771 7 F HA 0.456 4.983 4.527 -0.000 0.000 0.365 7 F C -0.710 174.984 175.800 -0.176 0.000 1.169 7 F CA -1.622 56.296 58.000 -0.136 0.000 1.093 7 F CB 1.213 40.012 39.000 -0.334 0.000 1.363 7 F HN 0.019 nan 8.300 nan 0.000 0.496 8 D N 5.111 125.277 120.400 -0.391 0.000 3.134 8 D HA 0.167 4.807 4.640 -0.000 0.000 0.248 8 D C -0.415 175.616 176.300 -0.449 0.000 1.273 8 D CA 0.343 54.137 54.000 -0.343 0.000 0.904 8 D CB 0.048 40.738 40.800 -0.183 0.000 1.089 8 D HN 0.278 nan 8.370 nan 0.000 0.478 9 K N 0.164 120.128 120.400 -0.726 0.000 2.378 9 K HA 0.510 4.830 4.320 -0.000 0.000 0.244 9 K C -2.640 173.821 176.600 -0.232 0.000 1.039 9 K CA -2.101 53.907 56.287 -0.464 0.000 0.863 9 K CB 0.088 32.273 32.500 -0.525 0.000 1.326 9 K HN -0.115 nan 8.250 nan 0.000 0.460 10 P HA 0.009 nan 4.420 nan 0.000 0.265 10 P C -0.751 176.635 177.300 0.143 0.000 1.187 10 P CA 0.513 63.610 63.100 -0.005 0.000 0.766 10 P CB 0.369 32.034 31.700 -0.058 0.000 0.820 11 K N 0.774 121.231 120.400 0.096 0.000 2.395 11 K HA 0.730 5.050 4.320 -0.000 0.000 0.245 11 K C -1.194 175.489 176.600 0.139 0.000 1.017 11 K CA -1.126 55.259 56.287 0.163 0.000 0.852 11 K CB 1.870 34.395 32.500 0.041 0.000 1.311 11 K HN 0.021 nan 8.250 nan 0.000 0.452 12 V N 1.006 121.027 119.914 0.179 0.000 2.656 12 V HA 0.319 4.439 4.120 -0.000 0.000 0.307 12 V C -0.998 175.195 176.094 0.164 0.000 1.051 12 V CA -0.661 61.744 62.300 0.175 0.000 0.893 12 V CB 1.724 33.658 31.823 0.184 0.000 0.999 12 V HN 0.812 nan 8.190 nan 0.000 0.426 13 E N 3.348 123.622 120.200 0.124 0.000 2.224 13 E HA 0.566 4.916 4.350 -0.000 0.000 0.265 13 E C -0.440 176.204 176.600 0.073 0.000 0.878 13 E CA -0.482 55.988 56.400 0.117 0.000 0.759 13 E CB 1.792 31.556 29.700 0.107 0.000 1.164 13 E HN 0.631 nan 8.360 nan 0.000 0.414 14 L N 2.712 123.993 121.223 0.097 0.000 2.685 14 L HA 0.272 4.612 4.340 -0.000 0.000 0.235 14 L C 0.357 177.268 176.870 0.068 0.000 1.070 14 L CA -0.144 54.719 54.840 0.038 0.000 0.888 14 L CB 0.443 42.489 42.059 -0.021 0.000 1.203 14 L HN 0.575 nan 8.230 nan 0.000 0.499 15 H N 0.614 119.705 119.070 0.035 0.000 2.697 15 H HA 0.588 5.144 4.556 -0.000 0.000 0.270 15 H C -1.418 173.947 175.328 0.062 0.000 1.188 15 H CA -0.190 55.862 56.048 0.007 0.000 1.322 15 H CB 1.203 30.946 29.762 -0.032 0.000 1.405 15 H HN -0.199 nan 8.280 nan 0.000 0.502 16 V N 6.000 125.840 119.914 -0.123 0.000 2.817 16 V HA 0.252 4.372 4.120 -0.000 0.000 0.303 16 V C -1.378 174.654 176.094 -0.105 0.000 1.151 16 V CA -0.622 61.703 62.300 0.042 0.000 0.929 16 V CB 1.836 33.803 31.823 0.240 0.000 1.030 16 V HN 0.826 nan 8.190 nan 0.000 0.427 17 H N 6.736 125.887 119.070 0.136 0.000 2.552 17 H HA 0.330 4.886 4.556 -0.000 0.000 0.311 17 H C 0.903 176.254 175.328 0.039 0.000 1.071 17 H CA -0.232 55.888 56.048 0.120 0.000 1.307 17 H CB 2.337 32.247 29.762 0.247 0.000 1.416 17 H HN 0.637 nan 8.280 nan 0.000 0.464 18 L N 2.598 123.830 121.223 0.014 0.000 1.990 18 L HA -0.245 4.095 4.340 -0.000 0.000 0.213 18 L C 1.472 178.323 176.870 -0.032 0.000 1.072 18 L CA 1.468 56.217 54.840 -0.153 0.000 0.755 18 L CB -0.113 41.782 42.059 -0.274 0.000 0.889 18 L HN 0.667 nan 8.230 nan 0.000 0.432 19 D N -0.183 120.245 120.400 0.046 0.000 2.345 19 D HA -0.240 4.400 4.640 -0.000 0.000 0.190 19 D C 1.530 177.765 176.300 -0.108 0.000 1.024 19 D CA 1.920 55.896 54.000 -0.039 0.000 0.893 19 D CB -0.206 40.625 40.800 0.052 0.000 0.907 19 D HN 0.541 nan 8.370 nan 0.000 0.452 20 G N -1.195 107.625 108.800 0.033 0.000 3.575 20 G HA2 0.415 4.375 3.960 -0.000 0.000 0.273 20 G HA3 0.415 4.375 3.960 -0.000 0.000 0.273 20 G C 0.274 175.206 174.900 0.053 0.000 1.053 20 G CA 0.399 45.522 45.100 0.038 0.000 0.803 20 G HN 0.315 nan 8.290 nan 0.000 0.528 21 A N 0.977 123.831 122.820 0.056 0.000 3.248 21 A HA 0.706 5.025 4.320 -0.000 0.000 0.315 21 A C -0.243 177.369 177.584 0.046 0.000 0.974 21 A CA -0.350 51.756 52.037 0.116 0.000 0.939 21 A CB -0.084 19.124 19.000 0.346 0.000 1.061 21 A HN 0.217 nan 8.150 nan 0.000 0.481 22 I N 0.164 120.674 120.570 -0.099 0.000 2.648 22 I HA 0.317 4.487 4.170 -0.000 0.000 0.304 22 I C -0.169 175.866 176.117 -0.137 0.000 1.009 22 I CA -0.941 60.277 61.300 -0.136 0.000 1.114 22 I CB 2.290 40.135 38.000 -0.258 0.000 1.293 22 I HN 0.283 nan 8.210 nan 0.000 0.449 23 K N 5.591 125.940 120.400 -0.086 0.000 2.276 23 K HA 0.237 4.557 4.320 -0.000 0.000 0.285 23 K C -1.792 174.762 176.600 -0.077 0.000 1.062 23 K CA -1.479 54.767 56.287 -0.069 0.000 0.918 23 K CB 0.877 33.355 32.500 -0.037 0.000 1.055 23 K HN 0.269 nan 8.250 nan 0.000 0.477 24 P HA -0.263 nan 4.420 nan 0.000 0.219 24 P C 0.548 177.834 177.300 -0.023 0.000 1.158 24 P CA 1.613 64.675 63.100 -0.064 0.000 0.895 24 P CB 0.309 31.983 31.700 -0.043 0.000 0.792 25 E N -0.726 119.466 120.200 -0.014 0.000 2.118 25 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 25 E C 2.122 178.744 176.600 0.036 0.000 0.992 25 E CA 2.164 58.566 56.400 0.004 0.000 0.804 25 E CB -1.242 28.451 29.700 -0.012 0.000 0.741 25 E HN 0.452 nan 8.360 nan 0.000 0.458 26 T N -1.813 112.769 114.554 0.047 0.000 3.054 26 T HA 0.095 4.445 4.350 -0.000 0.000 0.259 26 T C 1.887 176.733 174.700 0.243 0.000 1.092 26 T CA 0.131 62.310 62.100 0.131 0.000 1.121 26 T CB -0.196 68.754 68.868 0.136 0.000 0.912 26 T HN 0.045 nan 8.240 nan 0.000 0.489 27 I N 0.600 121.242 120.570 0.120 0.000 2.142 27 I HA -0.063 4.107 4.170 -0.000 0.000 0.240 27 I C 2.411 178.600 176.117 0.119 0.000 1.078 27 I CA 0.886 62.252 61.300 0.110 0.000 1.343 27 I CB -0.396 37.601 38.000 -0.005 0.000 1.046 27 I HN 0.229 nan 8.210 nan 0.000 0.405 28 L N 0.241 121.507 121.223 0.071 0.000 2.079 28 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 28 L C 2.413 179.305 176.870 0.037 0.000 1.081 28 L CA 1.907 56.773 54.840 0.043 0.000 0.752 28 L CB -1.065 41.010 42.059 0.028 0.000 0.896 28 L HN 0.288 nan 8.230 nan 0.000 0.433 29 Y N -1.406 118.843 120.300 -0.084 0.000 2.145 29 Y HA -0.318 4.232 4.550 -0.000 0.000 0.286 29 Y C 2.178 177.921 175.900 -0.262 0.000 1.145 29 Y CA 1.949 59.921 58.100 -0.214 0.000 1.148 29 Y CB -0.354 37.891 38.460 -0.358 0.000 0.981 29 Y HN 0.237 nan 8.280 nan 0.000 0.507 30 Y N -0.027 120.230 120.300 -0.072 0.000 2.457 30 Y HA 0.043 4.593 4.550 -0.000 0.000 0.292 30 Y C 2.518 178.333 175.900 -0.142 0.000 1.125 30 Y CA 0.844 58.851 58.100 -0.155 0.000 1.254 30 Y CB -0.876 37.581 38.460 -0.006 0.000 1.012 30 Y HN 0.219 nan 8.280 nan 0.000 0.555 31 G N 0.264 109.079 108.800 0.025 0.000 2.433 31 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 31 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 31 G C 1.666 176.528 174.900 -0.064 0.000 1.186 31 G CA 0.920 46.018 45.100 -0.003 0.000 0.779 31 G HN 0.292 nan 8.290 nan 0.000 0.543 32 K N -0.225 120.100 120.400 -0.124 0.000 2.026 32 K HA 0.007 4.327 4.320 -0.000 0.000 0.208 32 K C 2.724 179.215 176.600 -0.182 0.000 1.048 32 K CA 0.761 56.963 56.287 -0.142 0.000 0.929 32 K CB -0.153 32.256 32.500 -0.152 0.000 0.713 32 K HN 0.001 nan 8.250 nan 0.000 0.439 33 R N 0.877 121.187 120.500 -0.316 0.000 2.105 33 R HA -0.066 4.274 4.340 -0.000 0.000 0.239 33 R C 1.856 178.083 176.300 -0.123 0.000 1.135 33 R CA 1.405 57.333 56.100 -0.288 0.000 0.967 33 R CB 0.011 30.023 30.300 -0.480 0.000 0.861 33 R HN 0.236 nan 8.270 nan 0.000 0.442 34 R N -1.059 119.398 120.500 -0.072 0.000 2.334 34 R HA 0.120 4.460 4.340 -0.000 0.000 0.216 34 R C 0.837 177.127 176.300 -0.017 0.000 0.905 34 R CA 0.604 56.693 56.100 -0.019 0.000 1.064 34 R CB 0.578 30.889 30.300 0.017 0.000 1.046 34 R HN 0.296 nan 8.270 nan 0.000 0.508 35 G N 2.378 111.159 108.800 -0.031 0.000 2.273 35 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.280 35 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.280 35 G C 0.065 174.964 174.900 -0.003 0.000 1.047 35 G CA -0.114 44.974 45.100 -0.019 0.000 0.869 35 G HN 0.171 nan 8.290 nan 0.000 0.502 36 I N 1.027 121.598 120.570 0.002 0.000 2.352 36 I HA 0.480 4.650 4.170 -0.000 0.000 0.290 36 I C 1.192 177.320 176.117 0.017 0.000 1.036 36 I CA -0.552 60.758 61.300 0.017 0.000 1.336 36 I CB 0.668 38.683 38.000 0.026 0.000 1.407 36 I HN 0.398 nan 8.210 nan 0.000 0.497 37 A N 7.559 130.392 122.820 0.022 0.000 2.498 37 A HA 0.437 4.756 4.320 -0.000 0.000 0.239 37 A C -0.451 177.148 177.584 0.024 0.000 1.068 37 A CA 0.068 52.117 52.037 0.019 0.000 0.766 37 A CB 0.237 19.252 19.000 0.024 0.000 1.003 37 A HN 0.547 nan 8.150 nan 0.000 0.497 38 L N 3.087 124.314 121.223 0.007 0.000 2.422 38 L HA 0.546 4.886 4.340 -0.000 0.000 0.264 38 L C -1.610 175.234 176.870 -0.043 0.000 0.984 38 L CA -1.137 53.701 54.840 -0.004 0.000 0.819 38 L CB 2.016 44.075 42.059 -0.000 0.000 1.330 38 L HN 0.591 nan 8.230 nan 0.000 0.410 39 P HA 0.268 nan 4.420 nan 0.000 0.253 39 P C -0.453 176.774 177.300 -0.121 0.000 1.281 39 P CA 0.366 63.372 63.100 -0.156 0.000 0.792 39 P CB 0.596 32.074 31.700 -0.370 0.000 1.193 40 A N -0.623 122.150 122.820 -0.079 0.000 2.493 40 A HA 0.530 4.850 4.320 -0.000 0.000 0.300 40 A C -0.641 176.924 177.584 -0.032 0.000 1.152 40 A CA -0.246 51.759 52.037 -0.053 0.000 0.643 40 A CB 0.492 19.458 19.000 -0.056 0.000 1.316 40 A HN -0.100 nan 8.150 nan 0.000 0.469 41 D N -1.604 118.782 120.400 -0.023 0.000 2.267 41 D HA 0.182 4.822 4.640 -0.000 0.000 0.297 41 D C 0.207 176.501 176.300 -0.010 0.000 1.087 41 D CA 1.215 55.206 54.000 -0.015 0.000 0.864 41 D CB 0.657 41.449 40.800 -0.013 0.000 1.557 41 D HN 0.524 nan 8.370 nan 0.000 0.523 42 T N 2.227 116.775 114.554 -0.010 0.000 2.913 42 T HA 0.194 4.544 4.350 -0.000 0.000 0.297 42 T C -1.637 173.059 174.700 -0.006 0.000 1.029 42 T CA -1.092 61.004 62.100 -0.006 0.000 1.104 42 T CB 1.668 70.534 68.868 -0.004 0.000 0.964 42 T HN -0.007 nan 8.240 nan 0.000 0.532 43 P HA -0.109 nan 4.420 nan 0.000 0.216 43 P C 1.238 178.535 177.300 -0.004 0.000 1.153 43 P CA 1.086 64.183 63.100 -0.006 0.000 0.848 43 P CB 0.371 32.067 31.700 -0.007 0.000 0.787 44 E N -0.195 120.004 120.200 -0.000 0.000 2.112 44 E HA -0.181 4.169 4.350 -0.000 0.000 0.190 44 E C 2.071 178.677 176.600 0.011 0.000 0.979 44 E CA 0.675 57.079 56.400 0.007 0.000 0.814 44 E CB -0.012 29.693 29.700 0.008 0.000 0.762 44 E HN 0.127 nan 8.360 nan 0.000 0.460 45 E N 0.709 120.912 120.200 0.005 0.000 2.204 45 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 45 E C 1.905 178.503 176.600 -0.003 0.000 0.990 45 E CA 0.659 57.061 56.400 0.003 0.000 0.821 45 E CB -0.197 29.500 29.700 -0.005 0.000 0.750 45 E HN 0.168 nan 8.360 nan 0.000 0.477 46 L N 0.114 121.333 121.223 -0.007 0.000 2.109 46 L HA 0.077 4.417 4.340 -0.000 0.000 0.207 46 L C 2.176 179.054 176.870 0.013 0.000 1.086 46 L CA 1.327 56.160 54.840 -0.013 0.000 0.760 46 L CB -0.467 41.583 42.059 -0.016 0.000 0.910 46 L HN 0.331 nan 8.230 nan 0.000 0.437 47 L N -0.689 120.546 121.223 0.020 0.000 2.265 47 L HA -0.245 4.095 4.340 -0.000 0.000 0.215 47 L C 1.860 178.777 176.870 0.078 0.000 1.117 47 L CA 1.496 56.362 54.840 0.042 0.000 0.782 47 L CB -0.267 41.815 42.059 0.038 0.000 0.914 47 L HN 0.502 nan 8.230 nan 0.000 0.441 48 N N -0.471 118.269 118.700 0.066 0.000 2.251 48 N HA -0.083 4.657 4.740 -0.000 0.000 0.181 48 N C 1.853 177.419 175.510 0.092 0.000 1.019 48 N CA 0.817 53.917 53.050 0.084 0.000 0.862 48 N CB 0.131 38.656 38.487 0.063 0.000 0.992 48 N HN 0.214 nan 8.380 nan 0.000 0.429 49 I N 1.107 121.708 120.570 0.051 0.000 2.361 49 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 49 I C 1.747 177.960 176.117 0.159 0.000 1.133 49 I CA 1.241 62.559 61.300 0.030 0.000 1.413 49 I CB -0.214 37.707 38.000 -0.132 0.000 1.073 49 I HN 0.199 nan 8.210 nan 0.000 0.424 50 I N 0.125 120.802 120.570 0.179 0.000 2.703 50 I HA 0.019 4.189 4.170 -0.000 0.000 0.259 50 I C 1.476 177.745 176.117 0.254 0.000 1.151 50 I CA 0.116 61.599 61.300 0.305 0.000 1.470 50 I CB -0.384 37.770 38.000 0.257 0.000 1.112 50 I HN 0.101 nan 8.210 nan 0.000 0.437 51 G N 1.291 110.214 108.800 0.205 0.000 2.448 51 G HA2 0.602 4.562 3.960 -0.000 0.000 0.285 51 G HA3 0.602 4.562 3.960 -0.000 0.000 0.285 51 G C -0.512 174.531 174.900 0.239 0.000 1.176 51 G CA -0.488 44.748 45.100 0.228 0.000 0.852 51 G HN -0.030 nan 8.290 nan 0.000 0.530 52 M N 0.962 120.735 119.600 0.287 0.000 2.508 52 M HA 0.399 4.879 4.480 -0.000 0.000 0.327 52 M C -0.332 176.114 176.300 0.244 0.000 1.160 52 M CA -0.782 54.661 55.300 0.239 0.000 0.980 52 M CB 2.409 35.153 32.600 0.240 0.000 1.693 52 M HN 0.542 nan 8.290 nan 0.000 0.452 53 D N -0.970 119.540 120.400 0.182 0.000 2.449 53 D HA 0.088 4.728 4.640 -0.000 0.000 0.255 53 D C -0.425 175.940 176.300 0.109 0.000 1.121 53 D CA -0.001 54.126 54.000 0.212 0.000 0.830 53 D CB 0.248 41.199 40.800 0.252 0.000 1.280 53 D HN 0.359 nan 8.370 nan 0.000 0.522 54 K N 2.310 122.737 120.400 0.046 0.000 2.227 54 K HA 0.321 4.641 4.320 -0.000 0.000 0.280 54 K C -2.409 174.092 176.600 -0.165 0.000 1.041 54 K CA -1.687 54.581 56.287 -0.030 0.000 0.905 54 K CB 1.302 33.807 32.500 0.009 0.000 1.068 54 K HN -0.034 nan 8.250 nan 0.000 0.470 55 P HA -0.009 nan 4.420 nan 0.000 0.259 55 P C 0.311 177.449 177.300 -0.269 0.000 1.635 55 P CA -0.151 62.623 63.100 -0.542 0.000 1.199 55 P CB 0.136 31.256 31.700 -0.965 0.000 1.850 56 L N 2.421 123.559 121.223 -0.141 0.000 2.484 56 L HA 0.234 4.574 4.340 -0.000 0.000 0.158 56 L C 1.353 178.186 176.870 -0.061 0.000 1.161 56 L CA 1.125 55.928 54.840 -0.061 0.000 2.088 56 L CB -0.964 41.103 42.059 0.013 0.000 2.337 56 L HN 0.261 nan 8.230 nan 0.000 0.594 57 T N -2.743 111.807 114.554 -0.007 0.000 2.841 57 T HA 0.339 4.689 4.350 -0.000 0.000 0.296 57 T C 0.616 175.341 174.700 0.042 0.000 1.166 57 T CA -0.730 61.364 62.100 -0.011 0.000 1.007 57 T CB 1.492 70.349 68.868 -0.018 0.000 1.253 57 T HN 0.166 nan 8.240 nan 0.000 0.511 58 L N 1.283 122.516 121.223 0.017 0.000 2.127 58 L HA 0.086 4.426 4.340 -0.000 0.000 0.211 58 L C -0.903 176.026 176.870 0.097 0.000 1.089 58 L CA 1.767 56.644 54.840 0.061 0.000 0.757 58 L CB -1.235 40.824 42.059 0.000 0.000 0.899 58 L HN 0.552 nan 8.230 nan 0.000 0.434 59 P HA -0.135 nan 4.420 nan 0.000 0.214 59 P C 0.776 178.090 177.300 0.024 0.000 1.163 59 P CA 1.589 64.699 63.100 0.017 0.000 0.883 59 P CB -0.127 31.573 31.700 -0.001 0.000 0.788 60 D N -1.446 118.984 120.400 0.049 0.000 2.269 60 D HA -0.139 4.501 4.640 -0.000 0.000 0.208 60 D C 1.668 178.017 176.300 0.082 0.000 0.963 60 D CA 0.575 54.603 54.000 0.047 0.000 0.864 60 D CB -1.196 39.637 40.800 0.055 0.000 0.936 60 D HN 0.208 nan 8.370 nan 0.000 0.505 61 F N 1.244 121.183 119.950 -0.018 0.000 2.098 61 F HA 0.036 4.563 4.527 -0.000 0.000 0.294 61 F C 1.789 177.546 175.800 -0.072 0.000 1.107 61 F CA 0.981 58.985 58.000 0.006 0.000 1.234 61 F CB -0.264 38.760 39.000 0.040 0.000 1.002 61 F HN -0.151 nan 8.300 nan 0.000 0.472 62 L N 0.355 121.457 121.223 -0.203 0.000 2.353 62 L HA -0.154 4.186 4.340 -0.000 0.000 0.220 62 L C 2.563 179.250 176.870 -0.304 0.000 1.133 62 L CA 0.832 55.404 54.840 -0.446 0.000 0.798 62 L CB -0.897 41.024 42.059 -0.229 0.000 0.922 62 L HN 0.351 nan 8.230 nan 0.000 0.445 63 A N -0.655 122.039 122.820 -0.209 0.000 2.066 63 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 63 A C 2.232 179.603 177.584 -0.354 0.000 1.157 63 A CA 0.865 52.772 52.037 -0.217 0.000 0.670 63 A CB -0.113 18.782 19.000 -0.175 0.000 0.804 63 A HN 0.162 nan 8.150 nan 0.000 0.453 64 K N -0.646 119.579 120.400 -0.291 0.000 2.097 64 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 64 K C 1.441 177.915 176.600 -0.211 0.000 1.050 64 K CA 0.793 56.932 56.287 -0.247 0.000 0.938 64 K CB -0.600 31.884 32.500 -0.026 0.000 0.718 64 K HN 0.467 nan 8.250 nan 0.000 0.442 65 F N 2.621 122.270 119.950 -0.502 0.000 2.192 65 F HA -0.205 4.322 4.527 -0.000 0.000 0.301 65 F C 1.799 177.192 175.800 -0.678 0.000 1.079 65 F CA 1.207 58.792 58.000 -0.693 0.000 1.303 65 F CB -0.472 38.360 39.000 -0.281 0.000 1.024 65 F HN 0.118 nan 8.300 nan 0.000 0.494 66 D N -1.777 118.534 120.400 -0.148 0.000 2.269 66 D HA -0.167 4.473 4.640 -0.000 0.000 0.208 66 D C 2.217 178.485 176.300 -0.052 0.000 0.963 66 D CA 0.814 54.792 54.000 -0.038 0.000 0.864 66 D CB -0.385 40.419 40.800 0.007 0.000 0.936 66 D HN 0.381 nan 8.370 nan 0.000 0.505 67 Y N -0.217 120.017 120.300 -0.110 0.000 2.242 67 Y HA -0.263 4.287 4.550 -0.000 0.000 0.291 67 Y C 2.201 178.086 175.900 -0.024 0.000 1.137 67 Y CA 0.877 58.959 58.100 -0.030 0.000 1.181 67 Y CB 0.048 38.538 38.460 0.050 0.000 0.989 67 Y HN 0.138 nan 8.280 nan 0.000 0.527 68 Y N -4.808 115.501 120.300 0.014 0.000 2.638 68 Y HA 0.171 4.721 4.550 -0.000 0.000 0.275 68 Y C 1.950 177.696 175.900 -0.257 0.000 1.122 68 Y CA -0.290 57.750 58.100 -0.101 0.000 1.266 68 Y CB -0.841 37.556 38.460 -0.105 0.000 1.317 68 Y HN -0.193 nan 8.280 nan 0.000 0.501 69 M N 1.503 120.686 119.600 -0.696 0.000 2.192 69 M HA -0.087 4.393 4.480 -0.000 0.000 0.259 69 M C -0.839 175.102 176.300 -0.599 0.000 1.071 69 M CA 1.544 56.312 55.300 -0.887 0.000 1.082 69 M CB -2.131 29.253 32.600 -2.027 0.000 1.373 69 M HN 0.252 nan 8.290 nan 0.000 0.408 70 P HA -0.056 nan 4.420 nan 0.000 0.222 70 P C 1.114 178.382 177.300 -0.053 0.000 1.147 70 P CA 1.586 64.639 63.100 -0.078 0.000 0.790 70 P CB -0.185 31.535 31.700 0.034 0.000 0.780 71 A N -1.153 121.635 122.820 -0.053 0.000 2.016 71 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 71 A C 1.926 179.485 177.584 -0.041 0.000 1.162 71 A CA 1.085 53.122 52.037 -0.000 0.000 0.662 71 A CB -0.867 18.164 19.000 0.052 0.000 0.812 71 A HN 0.041 nan 8.150 nan 0.000 0.450 72 I N -0.627 119.874 120.570 -0.115 0.000 2.810 72 I HA 0.155 4.325 4.170 -0.000 0.000 0.262 72 I C 1.550 177.557 176.117 -0.184 0.000 1.131 72 I CA 0.428 61.616 61.300 -0.186 0.000 1.453 72 I CB -1.628 36.270 38.000 -0.171 0.000 1.161 72 I HN 0.213 nan 8.210 nan 0.000 0.444 73 A N 0.894 123.618 122.820 -0.160 0.000 2.546 73 A HA 0.389 4.709 4.320 -0.000 0.000 0.243 73 A C 1.460 179.021 177.584 -0.038 0.000 1.063 73 A CA 0.902 52.893 52.037 -0.076 0.000 0.757 73 A CB -0.487 18.518 19.000 0.008 0.000 0.991 73 A HN 0.852 nan 8.150 nan 0.000 0.503 74 G N 0.243 109.021 108.800 -0.036 0.000 2.176 74 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.253 74 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.253 74 G C 0.489 175.360 174.900 -0.047 0.000 0.979 74 G CA 0.534 45.620 45.100 -0.023 0.000 0.641 74 G HN 2.151 nan 8.290 nan 0.000 0.530 75 C N 2.487 121.731 119.300 -0.094 0.000 2.258 75 C HA 0.701 5.161 4.460 -0.000 0.000 0.321 75 C C 2.100 177.007 174.990 -0.139 0.000 1.168 75 C CA 0.011 58.967 59.018 -0.105 0.000 1.531 75 C CB -0.313 27.344 27.740 -0.138 0.000 2.095 75 C HN 0.613 nan 8.230 nan 0.000 0.449 76 R N 2.461 122.910 120.500 -0.084 0.000 2.091 76 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 76 R C 1.161 177.405 176.300 -0.093 0.000 1.136 76 R CA 2.314 58.363 56.100 -0.086 0.000 0.959 76 R CB -0.573 29.695 30.300 -0.055 0.000 0.856 76 R HN 0.695 nan 8.270 nan 0.000 0.437 77 D N 1.423 121.791 120.400 -0.053 0.000 2.191 77 D HA -0.252 4.388 4.640 -0.000 0.000 0.190 77 D C 2.032 178.282 176.300 -0.083 0.000 1.007 77 D CA 2.517 56.515 54.000 -0.003 0.000 0.865 77 D CB -0.117 40.762 40.800 0.130 0.000 0.929 77 D HN 0.473 nan 8.370 nan 0.000 0.447 78 A N -0.120 122.485 122.820 -0.359 0.000 1.873 78 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 78 A C 2.059 179.473 177.584 -0.283 0.000 1.186 78 A CA 0.929 52.597 52.037 -0.614 0.000 0.616 78 A CB -0.623 17.744 19.000 -1.055 0.000 0.823 78 A HN 0.102 nan 8.150 nan 0.000 0.442 79 I N 0.265 120.692 120.570 -0.237 0.000 2.118 79 I HA -0.284 3.886 4.170 -0.000 0.000 0.241 79 I C 2.394 178.420 176.117 -0.152 0.000 1.070 79 I CA 2.090 63.272 61.300 -0.196 0.000 1.327 79 I CB -0.452 37.439 38.000 -0.182 0.000 1.034 79 I HN 0.357 nan 8.210 nan 0.000 0.405 80 K N 0.198 120.530 120.400 -0.113 0.000 2.103 80 K HA -0.239 4.081 4.320 -0.000 0.000 0.207 80 K C 2.432 179.023 176.600 -0.016 0.000 1.048 80 K CA 1.561 57.805 56.287 -0.071 0.000 0.930 80 K CB -0.093 32.368 32.500 -0.065 0.000 0.716 80 K HN 0.193 nan 8.250 nan 0.000 0.444 81 R N 1.224 121.721 120.500 -0.006 0.000 2.092 81 R HA -0.095 4.245 4.340 -0.000 0.000 0.231 81 R C 2.425 178.789 176.300 0.107 0.000 1.119 81 R CA 1.538 57.682 56.100 0.073 0.000 0.970 81 R CB -0.374 29.995 30.300 0.115 0.000 0.864 81 R HN 0.408 nan 8.270 nan 0.000 0.440 82 I N -1.560 119.024 120.570 0.022 0.000 2.252 82 I HA -0.035 4.135 4.170 -0.000 0.000 0.245 82 I C 2.350 178.494 176.117 0.046 0.000 1.102 82 I CA 1.453 62.762 61.300 0.016 0.000 1.385 82 I CB -0.739 37.223 38.000 -0.064 0.000 1.064 82 I HN 0.089 nan 8.210 nan 0.000 0.414 83 A N 1.192 124.005 122.820 -0.011 0.000 1.884 83 A HA -0.318 4.002 4.320 -0.000 0.000 0.219 83 A C 2.400 180.106 177.584 0.202 0.000 1.197 83 A CA 2.410 54.462 52.037 0.025 0.000 0.637 83 A CB -1.544 17.431 19.000 -0.041 0.000 0.827 83 A HN 0.692 nan 8.150 nan 0.000 0.450 84 Y N 0.743 121.090 120.300 0.078 0.000 2.114 84 Y HA -0.188 4.362 4.550 -0.000 0.000 0.284 84 Y C 2.357 178.341 175.900 0.141 0.000 1.143 84 Y CA 2.267 60.454 58.100 0.145 0.000 1.135 84 Y CB -0.396 38.140 38.460 0.127 0.000 0.980 84 Y HN 0.503 nan 8.280 nan 0.000 0.499 85 E N -0.794 119.513 120.200 0.179 0.000 2.204 85 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 85 E C 1.979 178.513 176.600 -0.110 0.000 0.990 85 E CA 1.178 57.565 56.400 -0.023 0.000 0.821 85 E CB -0.496 29.232 29.700 0.048 0.000 0.750 85 E HN 0.578 nan 8.360 nan 0.000 0.477 86 F N 1.437 121.312 119.950 -0.126 0.000 2.075 86 F HA -0.243 4.284 4.527 -0.000 0.000 0.297 86 F C 2.105 177.794 175.800 -0.185 0.000 1.113 86 F CA 1.248 59.169 58.000 -0.131 0.000 1.218 86 F CB -0.338 38.614 39.000 -0.080 0.000 0.984 86 F HN -0.222 nan 8.300 nan 0.000 0.472 87 V N 1.040 120.859 119.914 -0.159 0.000 2.324 87 V HA -0.366 3.754 4.120 -0.000 0.000 0.250 87 V C 2.422 178.187 176.094 -0.549 0.000 1.060 87 V CA 2.340 64.471 62.300 -0.282 0.000 1.042 87 V CB -1.084 30.754 31.823 0.025 0.000 0.650 87 V HN 0.557 nan 8.190 nan 0.000 0.450 88 E N 0.806 120.473 120.200 -0.888 0.000 2.058 88 E HA -0.290 4.060 4.350 -0.000 0.000 0.194 88 E C 2.297 178.483 176.600 -0.690 0.000 0.997 88 E CA 2.241 57.871 56.400 -1.283 0.000 0.801 88 E CB -0.245 28.501 29.700 -1.590 0.000 0.746 88 E HN 0.740 nan 8.360 nan 0.000 0.450 89 M N -0.455 118.813 119.600 -0.554 0.000 2.279 89 M HA -0.071 4.409 4.480 -0.000 0.000 0.264 89 M C 1.718 177.778 176.300 -0.401 0.000 1.062 89 M CA 1.262 56.321 55.300 -0.403 0.000 1.099 89 M CB -0.219 32.200 32.600 -0.302 0.000 1.394 89 M HN -0.133 nan 8.290 nan 0.000 0.426 90 K N 1.573 121.649 120.400 -0.540 0.000 2.057 90 K HA 0.065 4.385 4.320 -0.000 0.000 0.206 90 K C 2.343 178.776 176.600 -0.278 0.000 1.050 90 K CA 1.723 57.757 56.287 -0.422 0.000 0.935 90 K CB -0.819 31.376 32.500 -0.508 0.000 0.715 90 K HN 0.510 nan 8.250 nan 0.000 0.439 91 A N 1.870 124.521 122.820 -0.282 0.000 2.019 91 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 91 A C 2.021 179.502 177.584 -0.171 0.000 1.164 91 A CA 1.406 53.334 52.037 -0.182 0.000 0.644 91 A CB -0.259 18.659 19.000 -0.136 0.000 0.805 91 A HN 0.221 nan 8.150 nan 0.000 0.449 92 K N 0.010 120.281 120.400 -0.214 0.000 2.211 92 K HA -0.053 4.267 4.320 -0.000 0.000 0.203 92 K C -0.181 176.332 176.600 -0.145 0.000 1.050 92 K CA 0.801 56.987 56.287 -0.169 0.000 0.945 92 K CB -0.139 32.253 32.500 -0.181 0.000 0.732 92 K HN 0.535 nan 8.250 nan 0.000 0.451 93 D N -0.773 119.533 120.400 -0.156 0.000 2.478 93 D HA 0.051 4.691 4.640 -0.000 0.000 0.269 93 D C 1.265 177.481 176.300 -0.140 0.000 1.232 93 D CA -0.117 53.797 54.000 -0.143 0.000 1.059 93 D CB 0.279 40.998 40.800 -0.136 0.000 1.104 93 D HN 0.058 nan 8.370 nan 0.000 0.566 94 G N -0.717 107.991 108.800 -0.153 0.000 2.586 94 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.215 94 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.215 94 G C 0.553 175.398 174.900 -0.091 0.000 1.128 94 G CA 0.169 45.188 45.100 -0.135 0.000 0.774 94 G HN 0.255 nan 8.290 nan 0.000 0.543 95 V N 0.386 120.247 119.914 -0.089 0.000 2.673 95 V HA 0.085 4.205 4.120 -0.000 0.000 0.303 95 V C 1.263 177.339 176.094 -0.030 0.000 1.046 95 V CA 0.021 62.291 62.300 -0.051 0.000 1.126 95 V CB 1.655 33.437 31.823 -0.069 0.000 0.934 95 V HN 0.005 nan 8.190 nan 0.000 0.487 96 V N 4.071 123.996 119.914 0.019 0.000 3.572 96 V HA 0.254 4.374 4.120 -0.000 0.000 0.260 96 V C -0.244 175.926 176.094 0.126 0.000 1.324 96 V CA 0.291 62.614 62.300 0.040 0.000 1.068 96 V CB 0.371 32.205 31.823 0.018 0.000 0.837 96 V HN 0.828 nan 8.190 nan 0.000 0.450 97 Y N -0.012 120.281 120.300 -0.012 0.000 2.441 97 Y HA 0.651 5.201 4.550 -0.000 0.000 0.334 97 Y C -1.250 174.664 175.900 0.023 0.000 1.061 97 Y CA -1.079 57.022 58.100 0.002 0.000 1.032 97 Y CB 1.894 40.346 38.460 -0.014 0.000 1.266 97 Y HN -0.176 nan 8.280 nan 0.000 0.441 98 V N 4.304 123.828 119.914 -0.649 0.000 2.876 98 V HA 0.525 4.645 4.120 -0.000 0.000 0.312 98 V C -1.022 174.715 176.094 -0.595 0.000 1.085 98 V CA -1.143 60.891 62.300 -0.443 0.000 0.945 98 V CB 2.012 33.796 31.823 -0.064 0.000 1.017 98 V HN 0.765 nan 8.190 nan 0.000 0.428 99 E N 1.833 121.841 120.200 -0.320 0.000 2.145 99 E HA 0.617 4.967 4.350 -0.000 0.000 0.270 99 E C -1.297 175.268 176.600 -0.059 0.000 0.906 99 E CA -0.582 55.722 56.400 -0.160 0.000 0.761 99 E CB 2.305 31.956 29.700 -0.081 0.000 1.116 99 E HN 0.568 nan 8.360 nan 0.000 0.408 100 V N 3.082 122.961 119.914 -0.058 0.000 2.435 100 V HA 0.502 4.622 4.120 -0.000 0.000 0.290 100 V C 0.082 176.144 176.094 -0.053 0.000 1.030 100 V CA -1.028 61.197 62.300 -0.124 0.000 0.881 100 V CB 1.100 32.716 31.823 -0.345 0.000 0.983 100 V HN 0.657 nan 8.190 nan 0.000 0.445 101 R N 3.683 124.135 120.500 -0.081 0.000 2.732 101 R HA 0.853 5.193 4.340 -0.000 0.000 0.278 101 R C -1.361 175.035 176.300 0.160 0.000 0.976 101 R CA -0.667 55.413 56.100 -0.033 0.000 0.963 101 R CB 2.009 32.229 30.300 -0.133 0.000 1.150 101 R HN 0.857 nan 8.270 nan 0.000 0.478 102 Y N -2.625 117.707 120.300 0.053 0.000 2.702 102 Y HA 0.421 4.970 4.550 -0.000 0.000 0.336 102 Y C -1.499 174.486 175.900 0.142 0.000 1.203 102 Y CA -1.215 56.955 58.100 0.116 0.000 1.072 102 Y CB 1.356 39.831 38.460 0.024 0.000 1.327 102 Y HN 0.619 nan 8.280 nan 0.000 0.456 103 S N 3.285 119.149 115.700 0.274 0.000 2.422 103 S HA 0.386 4.856 4.470 -0.000 0.000 0.298 103 S C -1.742 173.009 174.600 0.251 0.000 1.118 103 S CA -1.801 56.516 58.200 0.195 0.000 1.083 103 S CB 0.806 64.181 63.200 0.293 0.000 0.971 103 S HN 0.586 nan 8.310 nan 0.000 0.478 104 P HA -0.116 nan 4.420 nan 0.000 0.220 104 P C 0.514 177.733 177.300 -0.134 0.000 1.148 104 P CA 1.362 64.507 63.100 0.076 0.000 0.803 104 P CB -0.035 31.606 31.700 -0.098 0.000 0.782 105 H N -0.627 118.329 119.070 -0.190 0.000 2.428 105 H HA 0.083 4.639 4.556 -0.000 0.000 0.296 105 H C 2.064 177.228 175.328 -0.275 0.000 1.062 105 H CA 0.732 56.492 56.048 -0.479 0.000 1.350 105 H CB -0.793 28.206 29.762 -1.271 0.000 1.403 105 H HN 0.027 nan 8.280 nan 0.000 0.533 106 L N 0.194 121.472 121.223 0.091 0.000 2.456 106 L HA -0.077 4.263 4.340 -0.000 0.000 0.224 106 L C 1.081 178.210 176.870 0.432 0.000 1.148 106 L CA 0.772 55.813 54.840 0.335 0.000 0.825 106 L CB 0.006 42.372 42.059 0.513 0.000 0.937 106 L HN 0.362 nan 8.230 nan 0.000 0.450 107 L N -1.379 119.964 121.223 0.199 0.000 2.701 107 L HA 0.278 4.618 4.340 -0.000 0.000 0.238 107 L C 1.176 178.074 176.870 0.047 0.000 1.106 107 L CA -0.374 54.533 54.840 0.111 0.000 0.898 107 L CB 0.213 42.290 42.059 0.029 0.000 1.188 107 L HN 0.060 nan 8.230 nan 0.000 0.508 108 A N 1.121 123.949 122.820 0.012 0.000 2.272 108 A HA 0.368 4.688 4.320 -0.000 0.000 0.275 108 A C 0.523 178.118 177.584 0.019 0.000 1.096 108 A CA -0.017 52.006 52.037 -0.024 0.000 0.822 108 A CB 0.253 19.193 19.000 -0.100 0.000 1.088 108 A HN 0.409 nan 8.150 nan 0.000 0.495 109 N N -1.287 117.419 118.700 0.010 0.000 2.116 109 N HA 0.135 4.875 4.740 -0.000 0.000 0.230 109 N C -0.449 175.074 175.510 0.022 0.000 1.326 109 N CA 0.505 53.575 53.050 0.033 0.000 0.867 109 N CB 0.427 38.939 38.487 0.042 0.000 1.174 109 N HN 0.615 nan 8.380 nan 0.000 0.506 110 S N 0.156 115.859 115.700 0.004 0.000 2.618 110 S HA 0.500 4.970 4.470 -0.000 0.000 0.277 110 S C -0.698 173.901 174.600 -0.001 0.000 1.138 110 S CA -0.537 57.667 58.200 0.007 0.000 0.844 110 S CB 1.066 64.268 63.200 0.004 0.000 1.127 110 S HN 0.163 nan 8.310 nan 0.000 0.474 111 K N -0.160 120.247 120.400 0.012 0.000 3.012 111 K HA -0.148 4.172 4.320 -0.000 0.000 0.259 111 K C -0.721 175.891 176.600 0.021 0.000 0.989 111 K CA 0.932 57.229 56.287 0.017 0.000 0.728 111 K CB -1.646 30.856 32.500 0.003 0.000 1.260 111 K HN 0.612 nan 8.250 nan 0.000 0.480 112 V N 0.657 120.592 119.914 0.036 0.000 2.439 112 V HA 0.098 4.218 4.120 -0.000 0.000 0.277 112 V C 1.118 177.314 176.094 0.170 0.000 1.008 112 V CA -0.518 61.806 62.300 0.040 0.000 0.846 112 V CB 1.101 32.879 31.823 -0.076 0.000 1.031 112 V HN 0.404 nan 8.190 nan 0.000 0.441 113 E N 4.848 125.224 120.200 0.293 0.000 3.580 113 E HA -0.237 4.113 4.350 -0.000 0.000 0.462 113 E C -1.577 175.177 176.600 0.258 0.000 1.581 113 E CA 2.053 58.670 56.400 0.362 0.000 1.318 113 E CB -1.494 28.585 29.700 0.632 0.000 1.168 113 E HN 0.671 nan 8.360 nan 0.000 0.374 114 P HA 0.230 nan 4.420 nan 0.000 0.287 114 P C -0.701 176.734 177.300 0.225 0.000 1.307 114 P CA -0.027 63.182 63.100 0.182 0.000 0.777 114 P CB 0.167 31.925 31.700 0.097 0.000 0.883 115 I N 6.456 127.101 120.570 0.125 0.000 2.494 115 I HA 0.153 4.323 4.170 -0.000 0.000 0.289 115 I C -1.499 174.650 176.117 0.054 0.000 1.106 115 I CA -1.570 59.786 61.300 0.094 0.000 1.369 115 I CB -0.607 37.435 38.000 0.070 0.000 1.410 115 I HN 0.264 nan 8.210 nan 0.000 0.523 116 P HA 0.013 nan 4.420 nan 0.000 0.274 116 P C -0.464 176.761 177.300 -0.125 0.000 1.246 116 P CA -0.285 62.690 63.100 -0.208 0.000 0.795 116 P CB 0.290 31.808 31.700 -0.303 0.000 1.006 117 W N -0.657 120.690 121.300 0.078 0.000 4.233 117 W HA -0.235 4.425 4.660 -0.000 0.000 0.328 117 W C 0.776 177.316 176.519 0.034 0.000 1.212 117 W CA 0.724 58.095 57.345 0.042 0.000 0.752 117 W CB -2.965 26.511 29.460 0.026 0.000 2.277 117 W HN 0.620 nan 8.180 nan 0.000 1.465 118 N N 0.157 118.936 118.700 0.131 0.000 2.747 118 N HA -0.248 4.492 4.740 -0.000 0.000 0.249 118 N C 0.450 176.022 175.510 0.104 0.000 1.107 118 N CA 1.399 54.506 53.050 0.095 0.000 0.707 118 N CB -0.648 37.895 38.487 0.093 0.000 1.054 118 N HN 0.759 nan 8.380 nan 0.000 0.555 119 Q N -0.361 119.509 119.800 0.118 0.000 2.226 119 Q HA 0.761 5.101 4.340 -0.000 0.000 0.256 119 Q C -0.084 175.959 176.000 0.071 0.000 0.962 119 Q CA -0.529 55.335 55.803 0.102 0.000 0.887 119 Q CB 1.619 30.433 28.738 0.127 0.000 1.282 119 Q HN 0.247 nan 8.270 nan 0.000 0.449 120 A N 1.691 124.545 122.820 0.056 0.000 2.366 120 A HA 0.123 4.443 4.320 -0.000 0.000 0.249 120 A C 0.144 177.753 177.584 0.041 0.000 1.084 120 A CA -0.450 51.613 52.037 0.043 0.000 0.794 120 A CB 0.205 19.226 19.000 0.034 0.000 1.034 120 A HN 0.797 nan 8.150 nan 0.000 0.491 121 E N -0.478 119.743 120.200 0.034 0.000 2.442 121 E HA 0.325 4.675 4.350 -0.000 0.000 0.262 121 E C 0.307 176.922 176.600 0.025 0.000 1.004 121 E CA 1.659 58.077 56.400 0.029 0.000 0.928 121 E CB 0.646 30.361 29.700 0.025 0.000 0.937 121 E HN 1.150 nan 8.360 nan 0.000 0.446 122 G N 2.842 111.655 108.800 0.021 0.000 2.194 122 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.178 122 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.178 122 G C -0.242 174.664 174.900 0.011 0.000 2.173 122 G CA -0.421 44.691 45.100 0.018 0.000 1.042 122 G HN 0.486 nan 8.290 nan 0.000 0.588 123 D N 1.335 121.739 120.400 0.007 0.000 2.504 123 D HA 0.117 4.757 4.640 -0.000 0.000 0.276 123 D C 1.008 177.305 176.300 -0.005 0.000 1.073 123 D CA 0.133 54.135 54.000 0.002 0.000 0.905 123 D CB 0.348 41.149 40.800 0.002 0.000 1.350 123 D HN 0.371 nan 8.370 nan 0.000 0.496 124 L N 2.119 123.336 121.223 -0.010 0.000 2.283 124 L HA 0.247 4.587 4.340 -0.000 0.000 0.287 124 L C 0.237 177.090 176.870 -0.029 0.000 1.073 124 L CA -0.028 54.800 54.840 -0.021 0.000 0.822 124 L CB 1.044 43.087 42.059 -0.027 0.000 1.186 124 L HN -0.007 nan 8.230 nan 0.000 0.436 125 T N 3.749 118.284 114.554 -0.031 0.000 2.904 125 T HA 0.282 4.632 4.350 -0.000 0.000 0.290 125 T C -1.691 172.963 174.700 -0.077 0.000 1.018 125 T CA -1.590 60.483 62.100 -0.045 0.000 1.075 125 T CB 1.550 70.402 68.868 -0.025 0.000 0.986 125 T HN 0.379 nan 8.240 nan 0.000 0.523 126 P HA -0.050 nan 4.420 nan 0.000 0.219 126 P C 1.184 178.413 177.300 -0.119 0.000 1.146 126 P CA 0.656 63.623 63.100 -0.221 0.000 0.808 126 P CB 0.080 31.476 31.700 -0.507 0.000 0.779 127 D N -0.241 120.131 120.400 -0.047 0.000 2.144 127 D HA -0.185 4.455 4.640 -0.000 0.000 0.200 127 D C 1.762 178.094 176.300 0.053 0.000 0.978 127 D CA 1.010 55.048 54.000 0.064 0.000 0.833 127 D CB -0.082 40.765 40.800 0.079 0.000 0.961 127 D HN 0.106 nan 8.370 nan 0.000 0.470 128 E N 0.169 120.371 120.200 0.003 0.000 2.110 128 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 128 E C 2.360 178.925 176.600 -0.058 0.000 0.988 128 E CA 0.352 56.742 56.400 -0.018 0.000 0.804 128 E CB 0.154 29.840 29.700 -0.023 0.000 0.745 128 E HN 0.202 nan 8.360 nan 0.000 0.458 129 V N 0.952 120.829 119.914 -0.063 0.000 2.233 129 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 129 V C 2.621 178.660 176.094 -0.092 0.000 1.050 129 V CA 1.739 63.993 62.300 -0.075 0.000 1.010 129 V CB -0.773 31.021 31.823 -0.048 0.000 0.637 129 V HN 0.091 nan 8.190 nan 0.000 0.444 130 V N 0.331 120.200 119.914 -0.075 0.000 2.282 130 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 130 V C 2.717 178.586 176.094 -0.376 0.000 1.057 130 V CA 2.449 64.657 62.300 -0.154 0.000 1.032 130 V CB -1.240 30.448 31.823 -0.224 0.000 0.645 130 V HN 0.671 nan 8.190 nan 0.000 0.447 131 S N 0.037 115.481 115.700 -0.426 0.000 2.365 131 S HA -0.223 4.247 4.470 -0.000 0.000 0.225 131 S C 1.947 176.426 174.600 -0.201 0.000 1.039 131 S CA 1.896 59.882 58.200 -0.356 0.000 1.033 131 S CB -0.348 62.772 63.200 -0.133 0.000 0.887 131 S HN 0.325 nan 8.310 nan 0.000 0.447 132 L N 1.382 122.514 121.223 -0.153 0.000 2.005 132 L HA 0.061 4.401 4.340 -0.000 0.000 0.207 132 L C 2.778 179.571 176.870 -0.129 0.000 1.072 132 L CA 1.327 56.094 54.840 -0.120 0.000 0.744 132 L CB -1.462 40.529 42.059 -0.113 0.000 0.895 132 L HN 0.230 nan 8.230 nan 0.000 0.433 133 V N 0.118 119.928 119.914 -0.174 0.000 2.324 133 V HA -0.371 3.749 4.120 -0.000 0.000 0.250 133 V C 2.219 178.247 176.094 -0.110 0.000 1.060 133 V CA 2.086 64.264 62.300 -0.203 0.000 1.042 133 V CB -0.763 30.838 31.823 -0.371 0.000 0.650 133 V HN 0.566 nan 8.190 nan 0.000 0.450 134 N N -0.453 118.181 118.700 -0.110 0.000 2.043 134 N HA -0.253 4.487 4.740 -0.000 0.000 0.193 134 N C 1.876 177.369 175.510 -0.029 0.000 1.037 134 N CA 1.619 54.627 53.050 -0.070 0.000 0.851 134 N CB -0.188 38.218 38.487 -0.134 0.000 1.027 134 N HN 0.619 nan 8.380 nan 0.000 0.422 135 Q N 0.138 119.912 119.800 -0.043 0.000 2.084 135 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 135 Q C 2.405 178.417 176.000 0.021 0.000 0.978 135 Q CA 1.311 57.106 55.803 -0.014 0.000 0.844 135 Q CB -0.311 28.407 28.738 -0.033 0.000 0.898 135 Q HN 0.435 nan 8.270 nan 0.000 0.426 136 G N 1.527 110.337 108.800 0.016 0.000 2.442 136 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 136 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 136 G C 1.466 176.472 174.900 0.176 0.000 1.141 136 G CA 0.514 45.672 45.100 0.096 0.000 0.763 136 G HN 0.157 nan 8.290 nan 0.000 0.554 137 L N -0.406 120.877 121.223 0.100 0.000 2.109 137 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 137 L C 3.142 180.088 176.870 0.128 0.000 1.086 137 L CA 1.018 55.930 54.840 0.120 0.000 0.760 137 L CB -0.387 41.717 42.059 0.073 0.000 0.910 137 L HN 0.295 nan 8.230 nan 0.000 0.437 138 Q N -0.306 119.552 119.800 0.096 0.000 2.083 138 Q HA -0.168 4.172 4.340 -0.000 0.000 0.198 138 Q C 2.047 178.108 176.000 0.103 0.000 0.969 138 Q CA 1.084 56.937 55.803 0.084 0.000 0.838 138 Q CB -0.002 28.769 28.738 0.055 0.000 0.900 138 Q HN 0.465 nan 8.270 nan 0.000 0.436 139 E N 0.443 120.725 120.200 0.137 0.000 2.038 139 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 139 E C 2.129 178.885 176.600 0.259 0.000 1.000 139 E CA 1.068 57.579 56.400 0.184 0.000 0.803 139 E CB -0.333 29.466 29.700 0.165 0.000 0.750 139 E HN 0.490 nan 8.360 nan 0.000 0.448 140 G N 1.488 110.495 108.800 0.345 0.000 2.529 140 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.219 140 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.219 140 G C 1.406 176.386 174.900 0.133 0.000 1.177 140 G CA 1.282 46.500 45.100 0.196 0.000 0.773 140 G HN 0.356 nan 8.290 nan 0.000 0.573 141 E N 0.101 120.370 120.200 0.114 0.000 2.070 141 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 141 E C 2.476 179.098 176.600 0.037 0.000 1.004 141 E CA 1.336 57.784 56.400 0.080 0.000 0.805 141 E CB -0.218 29.527 29.700 0.076 0.000 0.744 141 E HN 0.480 nan 8.360 nan 0.000 0.451 142 R N 0.142 120.652 120.500 0.017 0.000 2.066 142 R HA -0.154 4.186 4.340 -0.000 0.000 0.232 142 R C 1.512 177.753 176.300 -0.098 0.000 1.131 142 R CA 2.006 58.093 56.100 -0.022 0.000 0.955 142 R CB -0.130 30.164 30.300 -0.009 0.000 0.851 142 R HN 0.189 nan 8.270 nan 0.000 0.432 143 D N -0.664 119.614 120.400 -0.204 0.000 2.234 143 D HA -0.083 4.557 4.640 -0.000 0.000 0.205 143 D C 1.124 177.045 176.300 -0.633 0.000 0.962 143 D CA 1.105 54.822 54.000 -0.472 0.000 0.855 143 D CB 0.069 40.483 40.800 -0.643 0.000 0.951 143 D HN 0.310 nan 8.370 nan 0.000 0.500 144 F N -0.838 119.060 119.950 -0.087 0.000 2.706 144 F HA 0.298 4.825 4.527 0.000 0.000 0.308 144 F C 1.486 177.239 175.800 -0.079 0.000 1.095 144 F CA -0.081 57.853 58.000 -0.110 0.000 1.244 144 F CB 0.754 39.647 39.000 -0.178 0.000 1.063 144 F HN -0.091 nan 8.300 nan 0.000 0.582 145 G N 2.127 110.962 108.800 0.058 0.000 2.256 145 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.272 145 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.272 145 G C -0.494 174.428 174.900 0.038 0.000 1.076 145 G CA 0.309 45.429 45.100 0.033 0.000 0.882 145 G HN 0.522 nan 8.290 nan 0.000 0.497 146 V N -1.444 118.500 119.914 0.050 0.000 2.638 146 V HA 0.824 4.944 4.120 -0.000 0.000 0.306 146 V C 0.156 176.287 176.094 0.062 0.000 1.052 146 V CA -0.995 61.329 62.300 0.039 0.000 0.885 146 V CB 1.705 33.526 31.823 -0.003 0.000 0.999 146 V HN 0.568 nan 8.190 nan 0.000 0.424 147 K N 4.596 125.057 120.400 0.102 0.000 2.412 147 K HA 0.576 4.896 4.320 -0.000 0.000 0.281 147 K C -1.122 175.533 176.600 0.090 0.000 1.027 147 K CA -0.040 56.339 56.287 0.155 0.000 0.989 147 K CB 0.968 33.622 32.500 0.256 0.000 0.935 147 K HN 0.709 nan 8.250 nan 0.000 0.475 148 V N 5.840 125.792 119.914 0.063 0.000 2.577 148 V HA 0.496 4.616 4.120 -0.000 0.000 0.303 148 V C -0.487 175.617 176.094 0.018 0.000 1.042 148 V CA -0.979 61.311 62.300 -0.017 0.000 0.872 148 V CB 1.595 33.457 31.823 0.065 0.000 0.998 148 V HN 0.781 nan 8.190 nan 0.000 0.423 149 R N 2.080 122.549 120.500 -0.052 0.000 2.892 149 R HA 0.812 5.152 4.340 -0.000 0.000 0.265 149 R C -0.418 175.895 176.300 0.021 0.000 1.025 149 R CA -0.629 55.495 56.100 0.039 0.000 0.982 149 R CB 2.306 32.683 30.300 0.128 0.000 1.185 149 R HN 0.841 nan 8.270 nan 0.000 0.484 150 S N 0.117 115.853 115.700 0.060 0.000 2.566 150 S HA 0.699 5.168 4.470 -0.000 0.000 0.298 150 S C -0.093 174.536 174.600 0.048 0.000 1.083 150 S CA -0.814 57.423 58.200 0.061 0.000 0.978 150 S CB 1.504 64.778 63.200 0.123 0.000 1.073 150 S HN 0.448 nan 8.310 nan 0.000 0.491 151 I N 1.857 122.432 120.570 0.008 0.000 2.436 151 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 151 I C -0.932 175.096 176.117 -0.150 0.000 1.010 151 I CA -0.810 60.484 61.300 -0.011 0.000 1.098 151 I CB 1.642 39.671 38.000 0.048 0.000 1.266 151 I HN 0.496 nan 8.210 nan 0.000 0.434 152 L N 5.690 126.816 121.223 -0.162 0.000 2.265 152 L HA 0.387 4.727 4.340 -0.000 0.000 0.288 152 L C -0.513 176.298 176.870 -0.099 0.000 1.058 152 L CA -0.504 54.175 54.840 -0.268 0.000 0.809 152 L CB 1.072 43.014 42.059 -0.195 0.000 1.179 152 L HN 0.615 nan 8.230 nan 0.000 0.429 153 C N 2.379 121.637 119.300 -0.070 0.000 2.452 153 C HA 0.346 4.806 4.460 -0.000 0.000 0.379 153 C C 0.802 175.892 174.990 0.166 0.000 1.275 153 C CA -0.920 58.156 59.018 0.095 0.000 2.056 153 C CB 0.107 27.941 27.740 0.156 0.000 2.506 153 C HN 0.823 nan 8.230 nan 0.000 0.560 154 C N 3.633 123.064 119.300 0.219 0.000 2.520 154 C HA 0.529 4.989 4.460 -0.000 0.000 0.376 154 C C 0.339 175.497 174.990 0.281 0.000 1.268 154 C CA -0.422 58.767 59.018 0.286 0.000 2.414 154 C CB 0.317 28.290 27.740 0.389 0.000 2.521 154 C HN 0.813 nan 8.230 nan 0.000 0.618 155 M N 1.739 121.506 119.600 0.278 0.000 2.311 155 M HA 0.351 4.831 4.480 -0.000 0.000 0.325 155 M C 1.194 177.574 176.300 0.133 0.000 1.061 155 M CA -0.105 55.287 55.300 0.154 0.000 0.957 155 M CB 0.903 33.548 32.600 0.075 0.000 1.646 155 M HN 0.580 nan 8.290 nan 0.000 0.434 156 R N 1.477 122.044 120.500 0.112 0.000 2.096 156 R HA -0.164 4.176 4.340 -0.000 0.000 0.240 156 R C 1.253 177.703 176.300 0.249 0.000 1.139 156 R CA 1.874 58.037 56.100 0.104 0.000 0.952 156 R CB -0.500 29.837 30.300 0.062 0.000 0.854 156 R HN 0.804 nan 8.270 nan 0.000 0.436 157 H N -0.556 118.573 119.070 0.098 0.000 2.547 157 H HA 0.120 4.676 4.556 -0.000 0.000 0.274 157 H C -0.174 175.059 175.328 -0.159 0.000 1.024 157 H CA 0.278 56.336 56.048 0.017 0.000 1.155 157 H CB 0.384 30.109 29.762 -0.062 0.000 1.344 157 H HN 0.047 nan 8.280 nan 0.000 0.598 158 Q N 0.735 120.257 119.800 -0.464 0.000 3.180 158 Q HA 0.209 4.549 4.340 -0.000 0.000 0.317 158 Q C -2.308 173.326 176.000 -0.609 0.000 0.824 158 Q CA -1.521 53.818 55.803 -0.773 0.000 0.926 158 Q CB 1.923 29.750 28.738 -1.517 0.000 1.487 158 Q HN 0.331 nan 8.270 nan 0.000 0.389 159 P HA -0.160 nan 4.420 nan 0.000 0.222 159 P C 1.407 178.446 177.300 -0.434 0.000 1.147 159 P CA 1.287 63.944 63.100 -0.739 0.000 0.790 159 P CB 0.280 31.704 31.700 -0.460 0.000 0.780 160 S N -1.685 113.784 115.700 -0.386 0.000 2.374 160 S HA -0.214 4.256 4.470 -0.000 0.000 0.227 160 S C 1.727 176.283 174.600 -0.073 0.000 1.037 160 S CA 1.064 59.125 58.200 -0.231 0.000 1.024 160 S CB -1.665 61.380 63.200 -0.258 0.000 0.861 160 S HN 0.137 nan 8.310 nan 0.000 0.456 161 W N 2.257 123.384 121.300 -0.288 0.000 2.409 161 W HA 0.198 4.858 4.660 -0.000 0.000 0.299 161 W C 2.832 179.222 176.519 -0.214 0.000 1.203 161 W CA 0.125 57.241 57.345 -0.382 0.000 1.298 161 W CB -1.700 27.292 29.460 -0.781 0.000 1.127 161 W HN 0.320 nan 8.180 nan 0.000 0.528 162 S N 0.317 116.037 115.700 0.034 0.000 2.441 162 S HA -0.247 4.223 4.470 -0.000 0.000 0.242 162 S C 2.023 176.663 174.600 0.066 0.000 1.018 162 S CA 1.690 59.927 58.200 0.062 0.000 0.988 162 S CB -0.572 62.628 63.200 -0.000 0.000 0.778 162 S HN 0.284 nan 8.310 nan 0.000 0.498 163 S N 1.190 116.917 115.700 0.044 0.000 2.355 163 S HA -0.120 4.350 4.470 -0.000 0.000 0.222 163 S C 1.840 176.480 174.600 0.066 0.000 1.031 163 S CA 1.098 59.325 58.200 0.046 0.000 0.993 163 S CB -0.249 62.969 63.200 0.031 0.000 0.859 163 S HN 0.580 nan 8.310 nan 0.000 0.453 164 E N 0.025 120.292 120.200 0.111 0.000 2.077 164 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 164 E C 2.127 178.802 176.600 0.125 0.000 0.989 164 E CA 1.354 57.831 56.400 0.130 0.000 0.800 164 E CB -0.182 29.654 29.700 0.226 0.000 0.746 164 E HN 0.375 nan 8.360 nan 0.000 0.452 165 V N 0.817 120.839 119.914 0.180 0.000 2.252 165 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 165 V C 2.308 178.429 176.094 0.046 0.000 1.056 165 V CA 1.760 64.141 62.300 0.135 0.000 1.022 165 V CB -0.570 31.346 31.823 0.154 0.000 0.641 165 V HN 0.210 nan 8.190 nan 0.000 0.445 166 V N -0.463 119.463 119.914 0.019 0.000 2.490 166 V HA -0.240 3.880 4.120 -0.000 0.000 0.250 166 V C 2.534 178.617 176.094 -0.018 0.000 1.061 166 V CA 2.403 64.685 62.300 -0.030 0.000 1.064 166 V CB -0.204 31.587 31.823 -0.052 0.000 0.670 166 V HN 0.597 nan 8.190 nan 0.000 0.461 167 E N -0.437 119.764 120.200 0.000 0.000 2.107 167 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 167 E C 1.864 178.447 176.600 -0.028 0.000 0.982 167 E CA 0.959 57.350 56.400 -0.015 0.000 0.809 167 E CB -0.263 29.434 29.700 -0.006 0.000 0.756 167 E HN 0.465 nan 8.360 nan 0.000 0.459 168 L N -0.132 121.095 121.223 0.007 0.000 2.027 168 L HA -0.170 4.170 4.340 -0.000 0.000 0.206 168 L C 2.370 179.284 176.870 0.073 0.000 1.074 168 L CA 1.217 56.087 54.840 0.049 0.000 0.745 168 L CB -1.120 41.008 42.059 0.115 0.000 0.898 168 L HN 0.266 nan 8.230 nan 0.000 0.433 169 C N -0.522 118.804 119.300 0.042 0.000 2.396 169 C HA -0.235 4.225 4.460 -0.000 0.000 0.277 169 C C 2.780 177.780 174.990 0.016 0.000 1.231 169 C CA 0.859 59.895 59.018 0.030 0.000 1.775 169 C CB -0.805 26.923 27.740 -0.021 0.000 2.036 169 C HN 0.477 nan 8.230 nan 0.000 0.484 170 K N 1.025 121.413 120.400 -0.020 0.000 2.007 170 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 170 K C 2.129 178.691 176.600 -0.062 0.000 1.047 170 K CA 1.660 57.924 56.287 -0.038 0.000 0.937 170 K CB -0.169 32.302 32.500 -0.048 0.000 0.718 170 K HN 0.625 nan 8.250 nan 0.000 0.438 171 K N -0.323 119.993 120.400 -0.141 0.000 2.155 171 K HA -0.114 4.206 4.320 -0.000 0.000 0.203 171 K C 0.793 177.226 176.600 -0.279 0.000 1.052 171 K CA 1.324 57.455 56.287 -0.260 0.000 0.948 171 K CB -0.160 32.092 32.500 -0.414 0.000 0.728 171 K HN 0.052 nan 8.250 nan 0.000 0.448 172 Y N 1.284 121.586 120.300 0.003 0.000 2.596 172 Y HA 0.292 4.842 4.550 -0.000 0.000 0.316 172 Y C 1.599 177.510 175.900 0.018 0.000 1.156 172 Y CA -0.797 57.310 58.100 0.012 0.000 1.300 172 Y CB 0.001 38.470 38.460 0.016 0.000 1.130 172 Y HN 0.053 nan 8.280 nan 0.000 0.518 173 R N 0.271 120.837 120.500 0.111 0.000 2.148 173 R HA -0.095 4.245 4.340 -0.000 0.000 0.223 173 R C 1.381 177.735 176.300 0.090 0.000 1.088 173 R CA 0.929 57.081 56.100 0.087 0.000 0.985 173 R CB 0.401 30.730 30.300 0.049 0.000 0.880 173 R HN 0.361 nan 8.270 nan 0.000 0.451 174 E N 0.583 120.837 120.200 0.089 0.000 2.072 174 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 174 E C 0.579 177.240 176.600 0.102 0.000 0.985 174 E CA 0.991 57.441 56.400 0.084 0.000 0.801 174 E CB -0.058 29.684 29.700 0.071 0.000 0.750 174 E HN 0.385 nan 8.360 nan 0.000 0.452 175 Q N 0.878 120.765 119.800 0.145 0.000 3.122 175 Q HA 0.065 4.405 4.340 -0.000 0.000 0.360 175 Q C -0.067 175.991 176.000 0.097 0.000 1.300 175 Q CA 0.564 56.441 55.803 0.123 0.000 0.982 175 Q CB -0.182 28.644 28.738 0.146 0.000 1.534 175 Q HN 0.416 nan 8.270 nan 0.000 0.474 176 T N -4.499 110.112 114.554 0.095 0.000 6.424 176 T HA -0.192 4.158 4.350 -0.000 0.000 0.279 176 T C 0.105 174.861 174.700 0.093 0.000 2.176 176 T CA 0.798 62.951 62.100 0.088 0.000 3.628 176 T CB -2.228 66.682 68.868 0.070 0.000 1.165 176 T HN 0.482 nan 8.240 nan 0.000 1.080 177 V N 1.182 121.157 119.914 0.102 0.000 2.432 177 V HA 0.844 4.964 4.120 -0.000 0.000 0.275 177 V C 1.381 177.527 176.094 0.088 0.000 1.043 177 V CA -0.025 62.329 62.300 0.090 0.000 0.925 177 V CB 1.516 33.391 31.823 0.088 0.000 0.985 177 V HN 1.104 nan 8.190 nan 0.000 0.466 178 V N 1.789 121.756 119.914 0.088 0.000 3.562 178 V HA 0.870 4.990 4.120 -0.000 0.000 0.270 178 V C 0.681 176.801 176.094 0.044 0.000 1.418 178 V CA 0.569 62.924 62.300 0.092 0.000 1.033 178 V CB -0.373 31.531 31.823 0.136 0.000 0.820 178 V HN 1.612 nan 8.190 nan 0.000 0.441 179 A N 0.017 122.857 122.820 0.034 0.000 2.609 179 A HA 0.846 5.166 4.320 -0.000 0.000 0.291 179 A C -1.573 175.990 177.584 -0.036 0.000 1.096 179 A CA -0.495 51.511 52.037 -0.051 0.000 0.684 179 A CB 2.009 20.995 19.000 -0.023 0.000 1.282 179 A HN 0.431 nan 8.150 nan 0.000 0.412 180 I N 0.726 121.240 120.570 -0.094 0.000 2.441 180 I HA 0.569 4.739 4.170 -0.000 0.000 0.295 180 I C -0.992 175.137 176.117 0.020 0.000 0.994 180 I CA -0.308 60.931 61.300 -0.103 0.000 1.144 180 I CB 1.489 39.319 38.000 -0.284 0.000 1.314 180 I HN 0.801 nan 8.210 nan 0.000 0.445 181 D N 6.191 126.663 120.400 0.120 0.000 2.621 181 D HA 0.536 5.176 4.640 -0.000 0.000 0.255 181 D C -1.636 174.869 176.300 0.342 0.000 1.122 181 D CA -0.398 53.769 54.000 0.277 0.000 1.096 181 D CB 1.882 42.840 40.800 0.264 0.000 1.282 181 D HN 0.414 nan 8.370 nan 0.000 0.619 182 L N 1.335 122.782 121.223 0.372 0.000 2.620 182 L HA 0.669 5.009 4.340 -0.000 0.000 0.261 182 L C -1.663 175.341 176.870 0.222 0.000 0.978 182 L CA -0.198 54.813 54.840 0.285 0.000 0.897 182 L CB 0.415 42.615 42.059 0.235 0.000 1.207 182 L HN 0.589 nan 8.230 nan 0.000 0.425 183 A N 2.563 125.458 122.820 0.125 0.000 2.468 183 A HA 1.013 5.333 4.320 -0.000 0.000 0.270 183 A C 0.779 178.369 177.584 0.009 0.000 1.217 183 A CA 0.297 52.280 52.037 -0.090 0.000 0.908 183 A CB 1.447 20.252 19.000 -0.325 0.000 1.423 183 A HN 1.522 nan 8.150 nan 0.000 0.459 184 G N -1.081 107.708 108.800 -0.020 0.000 3.141 184 G HA2 0.054 4.014 3.960 -0.000 0.000 0.205 184 G HA3 0.054 4.014 3.960 -0.000 0.000 0.205 184 G C -0.582 174.351 174.900 0.054 0.000 1.924 184 G CA 0.657 45.798 45.100 0.069 0.000 1.573 184 G HN 1.329 nan 8.290 nan 0.000 0.591 185 D N 0.158 120.594 120.400 0.060 0.000 2.354 185 D HA 0.475 5.115 4.640 -0.000 0.000 0.230 185 D C 0.833 177.145 176.300 0.019 0.000 1.361 185 D CA -0.160 53.862 54.000 0.037 0.000 0.992 185 D CB 1.224 42.047 40.800 0.038 0.000 1.409 185 D HN 0.365 nan 8.370 nan 0.000 0.573 186 E N 0.455 120.661 120.200 0.009 0.000 2.058 186 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 186 E C 1.458 178.044 176.600 -0.023 0.000 0.997 186 E CA 1.769 58.162 56.400 -0.012 0.000 0.801 186 E CB 0.113 29.809 29.700 -0.005 0.000 0.746 186 E HN 0.601 nan 8.360 nan 0.000 0.450 187 T N -0.472 114.076 114.554 -0.010 0.000 3.155 187 T HA 0.022 4.372 4.350 -0.000 0.000 0.264 187 T C 0.837 175.532 174.700 -0.008 0.000 1.160 187 T CA 0.080 62.174 62.100 -0.010 0.000 1.075 187 T CB -0.509 68.356 68.868 -0.004 0.000 0.921 187 T HN -0.031 nan 8.240 nan 0.000 0.533 188 I N 2.457 123.026 120.570 -0.002 0.000 2.533 188 I HA 0.136 4.306 4.170 -0.000 0.000 0.284 188 I C 0.662 176.768 176.117 -0.018 0.000 1.109 188 I CA -0.570 60.743 61.300 0.022 0.000 1.412 188 I CB 0.608 38.658 38.000 0.084 0.000 1.396 188 I HN 0.150 nan 8.210 nan 0.000 0.543 189 E N 5.992 126.196 120.200 0.007 0.000 2.498 189 E HA 0.045 4.395 4.350 -0.000 0.000 0.252 189 E C 0.991 177.527 176.600 -0.107 0.000 1.025 189 E CA 0.786 57.172 56.400 -0.024 0.000 0.938 189 E CB 0.039 29.749 29.700 0.017 0.000 0.947 189 E HN 0.758 nan 8.360 nan 0.000 0.478 190 G N 3.957 112.650 108.800 -0.178 0.000 2.258 190 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.274 190 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.274 190 G C 1.088 175.561 174.900 -0.712 0.000 1.021 190 G CA 0.802 45.727 45.100 -0.291 0.000 0.798 190 G HN 0.543 nan 8.290 nan 0.000 0.507 191 S N 0.379 115.622 115.700 -0.762 0.000 2.359 191 S HA -0.170 4.300 4.470 -0.000 0.000 0.223 191 S C 2.468 176.561 174.600 -0.844 0.000 1.039 191 S CA 1.782 59.300 58.200 -1.138 0.000 1.042 191 S CB -0.354 62.594 63.200 -0.421 0.000 0.915 191 S HN 0.725 nan 8.310 nan 0.000 0.439 192 S N 1.220 116.636 115.700 -0.474 0.000 2.493 192 S HA 0.027 4.497 4.470 -0.000 0.000 0.243 192 S C 1.143 175.602 174.600 -0.235 0.000 0.991 192 S CA 0.713 58.721 58.200 -0.321 0.000 0.957 192 S CB -0.219 62.842 63.200 -0.231 0.000 0.756 192 S HN 0.256 nan 8.310 nan 0.000 0.521 193 L N -0.371 120.685 121.223 -0.277 0.000 2.664 193 L HA 0.377 4.717 4.340 -0.000 0.000 0.233 193 L C -0.165 176.740 176.870 0.058 0.000 1.113 193 L CA 0.063 54.841 54.840 -0.104 0.000 0.896 193 L CB -1.263 40.742 42.059 -0.090 0.000 1.163 193 L HN 0.193 nan 8.230 nan 0.000 0.497 194 F N 2.424 122.419 119.950 0.076 0.000 2.612 194 F HA 0.073 4.600 4.527 -0.000 0.000 0.389 194 F C -0.781 175.069 175.800 0.084 0.000 1.055 194 F CA -1.895 56.164 58.000 0.097 0.000 1.232 194 F CB -0.388 38.727 39.000 0.192 0.000 1.044 194 F HN -0.037 nan 8.300 nan 0.000 0.560 195 P HA -0.142 nan 4.420 nan 0.000 0.216 195 P C 1.775 179.134 177.300 0.099 0.000 1.153 195 P CA 1.999 65.173 63.100 0.124 0.000 0.858 195 P CB 0.077 31.819 31.700 0.071 0.000 0.789 196 G N -1.233 107.594 108.800 0.046 0.000 2.440 196 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 196 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 196 G C 1.238 176.150 174.900 0.021 0.000 1.154 196 G CA 1.115 46.202 45.100 -0.022 0.000 0.767 196 G HN 0.339 nan 8.290 nan 0.000 0.552 197 H N -0.328 118.826 119.070 0.140 0.000 2.276 197 H HA -0.053 4.503 4.556 -0.000 0.000 0.301 197 H C 2.879 178.330 175.328 0.205 0.000 1.073 197 H CA 1.932 58.089 56.048 0.181 0.000 1.311 197 H CB -0.150 29.710 29.762 0.163 0.000 1.379 197 H HN 0.256 nan 8.280 nan 0.000 0.494 198 V N -0.669 119.408 119.914 0.271 0.000 2.490 198 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 198 V C 1.737 177.936 176.094 0.176 0.000 1.061 198 V CA 1.720 64.128 62.300 0.181 0.000 1.064 198 V CB -0.459 31.422 31.823 0.097 0.000 0.670 198 V HN 0.407 nan 8.190 nan 0.000 0.461 199 Q N 0.215 120.100 119.800 0.141 0.000 2.172 199 Q HA 0.048 4.388 4.340 -0.000 0.000 0.200 199 Q C 2.455 178.514 176.000 0.098 0.000 0.964 199 Q CA 1.527 57.389 55.803 0.098 0.000 0.855 199 Q CB -0.317 28.460 28.738 0.065 0.000 0.918 199 Q HN 0.816 nan 8.270 nan 0.000 0.444 200 A N 0.047 122.945 122.820 0.130 0.000 1.841 200 A HA -0.199 4.121 4.320 -0.000 0.000 0.214 200 A C 1.651 179.272 177.584 0.063 0.000 1.195 200 A CA 1.220 53.310 52.037 0.088 0.000 0.611 200 A CB -0.977 18.090 19.000 0.111 0.000 0.835 200 A HN 0.384 nan 8.150 nan 0.000 0.443 201 Y N 0.172 120.505 120.300 0.056 0.000 2.256 201 Y HA -0.158 4.392 4.550 -0.000 0.000 0.288 201 Y C 2.866 178.774 175.900 0.014 0.000 1.155 201 Y CA 0.997 59.118 58.100 0.035 0.000 1.203 201 Y CB -0.418 38.067 38.460 0.043 0.000 0.980 201 Y HN 0.353 nan 8.280 nan 0.000 0.530 202 A N -0.211 122.702 122.820 0.156 0.000 1.902 202 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 202 A C 2.185 179.790 177.584 0.035 0.000 1.181 202 A CA 1.747 53.833 52.037 0.081 0.000 0.623 202 A CB -0.423 18.618 19.000 0.069 0.000 0.818 202 A HN 0.314 nan 8.150 nan 0.000 0.443 203 E N -0.197 120.016 120.200 0.022 0.000 2.204 203 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 203 E C 2.302 178.879 176.600 -0.038 0.000 0.989 203 E CA 0.956 57.351 56.400 -0.008 0.000 0.824 203 E CB -0.319 29.377 29.700 -0.008 0.000 0.756 203 E HN 0.545 nan 8.360 nan 0.000 0.477 204 A N 0.793 123.575 122.820 -0.064 0.000 1.845 204 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 204 A C 2.569 180.097 177.584 -0.093 0.000 1.195 204 A CA 1.673 53.641 52.037 -0.115 0.000 0.616 204 A CB -0.893 17.977 19.000 -0.217 0.000 0.832 204 A HN 0.135 nan 8.150 nan 0.000 0.443 205 V N 0.951 120.834 119.914 -0.052 0.000 2.250 205 V HA -0.322 3.798 4.120 -0.000 0.000 0.250 205 V C 2.670 178.735 176.094 -0.049 0.000 1.060 205 V CA 2.453 64.725 62.300 -0.047 0.000 1.030 205 V CB -0.750 31.071 31.823 -0.004 0.000 0.643 205 V HN 0.590 nan 8.190 nan 0.000 0.445 206 K N 0.049 120.431 120.400 -0.031 0.000 2.063 206 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 206 K C 2.086 178.664 176.600 -0.037 0.000 1.048 206 K CA 2.079 58.349 56.287 -0.027 0.000 0.928 206 K CB -0.223 32.268 32.500 -0.015 0.000 0.713 206 K HN 0.511 nan 8.250 nan 0.000 0.442 207 S N -1.416 114.255 115.700 -0.048 0.000 2.517 207 S HA 0.160 4.630 4.470 -0.000 0.000 0.214 207 S C 0.944 175.507 174.600 -0.060 0.000 0.991 207 S CA 0.583 58.754 58.200 -0.048 0.000 0.906 207 S CB 0.799 63.972 63.200 -0.045 0.000 0.789 207 S HN 0.595 nan 8.310 nan 0.000 0.513 208 G N 1.131 109.876 108.800 -0.091 0.000 2.159 208 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.227 208 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.227 208 G C 0.053 174.854 174.900 -0.166 0.000 0.986 208 G CA -0.136 44.887 45.100 -0.128 0.000 0.651 208 G HN 0.373 nan 8.290 nan 0.000 0.523 209 V N 2.445 122.274 119.914 -0.142 0.000 2.439 209 V HA 0.342 4.462 4.120 -0.000 0.000 0.271 209 V C 1.248 177.200 176.094 -0.237 0.000 1.040 209 V CA -0.513 61.707 62.300 -0.133 0.000 1.002 209 V CB 0.112 31.864 31.823 -0.119 0.000 1.000 209 V HN 0.413 nan 8.190 nan 0.000 0.477 210 H N 3.957 122.812 119.070 -0.358 0.000 2.895 210 H HA 0.399 4.955 4.556 -0.000 0.000 0.371 210 H C 0.407 175.388 175.328 -0.580 0.000 1.219 210 H CA 0.550 56.207 56.048 -0.652 0.000 1.431 210 H CB 0.294 29.213 29.762 -1.404 0.000 1.414 210 H HN 0.536 nan 8.280 nan 0.000 0.617 211 R N 0.283 120.560 120.500 -0.372 0.000 2.515 211 R HA 0.380 4.719 4.340 -0.000 0.000 0.291 211 R C -0.990 175.456 176.300 0.243 0.000 1.046 211 R CA -0.591 55.506 56.100 -0.004 0.000 0.914 211 R CB 2.100 32.492 30.300 0.153 0.000 1.191 211 R HN 0.647 nan 8.270 nan 0.000 0.435 212 T N 1.057 115.815 114.554 0.341 0.000 2.916 212 T HA 0.707 5.056 4.350 -0.000 0.000 0.292 212 T C -1.268 173.635 174.700 0.337 0.000 1.055 212 T CA -0.597 61.720 62.100 0.361 0.000 1.009 212 T CB 1.527 70.635 68.868 0.401 0.000 1.118 212 T HN 0.177 nan 8.240 nan 0.000 0.497 213 V N 3.484 123.539 119.914 0.235 0.000 2.686 213 V HA 0.375 4.495 4.120 -0.000 0.000 0.306 213 V C -0.879 175.332 176.094 0.194 0.000 1.065 213 V CA -0.994 61.432 62.300 0.211 0.000 0.894 213 V CB 1.690 33.546 31.823 0.055 0.000 1.004 213 V HN 1.018 nan 8.190 nan 0.000 0.424 214 H N 3.017 122.200 119.070 0.189 0.000 3.026 214 H HA 0.610 5.166 4.556 -0.000 0.000 0.289 214 H C 0.321 175.698 175.328 0.083 0.000 1.022 214 H CA 1.245 57.414 56.048 0.201 0.000 1.477 214 H CB 0.648 30.570 29.762 0.267 0.000 1.510 214 H HN 0.997 nan 8.280 nan 0.000 0.535 215 A N 1.878 124.760 122.820 0.103 0.000 2.582 215 A HA 0.529 4.849 4.320 -0.000 0.000 0.297 215 A C 0.790 178.358 177.584 -0.027 0.000 1.059 215 A CA -0.243 51.811 52.037 0.028 0.000 0.705 215 A CB 0.713 19.717 19.000 0.007 0.000 1.279 215 A HN 1.016 nan 8.150 nan 0.000 0.404 216 G N 0.664 109.441 108.800 -0.038 0.000 2.159 216 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.256 216 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.256 216 G C 0.726 175.464 174.900 -0.270 0.000 0.977 216 G CA 1.237 46.302 45.100 -0.058 0.000 0.652 216 G HN 1.126 nan 8.290 nan 0.000 0.531 217 E N -0.782 119.221 120.200 -0.328 0.000 2.011 217 E HA 0.224 4.574 4.350 -0.000 0.000 0.191 217 E C 0.932 177.281 176.600 -0.418 0.000 0.980 217 E CA 1.315 57.404 56.400 -0.517 0.000 0.814 217 E CB 0.138 29.458 29.700 -0.634 0.000 0.775 217 E HN 0.712 nan 8.360 nan 0.000 0.454 218 V N 0.809 120.588 119.914 -0.225 0.000 2.380 218 V HA 0.672 4.792 4.120 -0.000 0.000 0.272 218 V C -0.735 175.375 176.094 0.026 0.000 1.011 218 V CA 0.410 62.670 62.300 -0.067 0.000 0.826 218 V CB 0.629 32.431 31.823 -0.035 0.000 1.040 218 V HN 0.434 nan 8.190 nan 0.000 0.441 219 G N 3.661 112.547 108.800 0.144 0.000 2.384 219 G HA2 0.414 4.374 3.960 -0.000 0.000 0.300 219 G HA3 0.414 4.374 3.960 -0.000 0.000 0.300 219 G C -0.595 174.401 174.900 0.160 0.000 1.582 219 G CA -0.094 45.068 45.100 0.103 0.000 0.875 219 G HN 1.320 nan 8.290 nan 0.000 0.628 220 S N 0.177 115.930 115.700 0.088 0.000 2.584 220 S HA 0.493 4.963 4.470 -0.000 0.000 0.270 220 S C 1.948 176.600 174.600 0.087 0.000 1.346 220 S CA 0.832 59.077 58.200 0.074 0.000 1.018 220 S CB 1.483 64.700 63.200 0.028 0.000 0.899 220 S HN 2.190 nan 8.310 nan 0.000 0.542 221 A N 1.768 124.644 122.820 0.092 0.000 2.084 221 A HA -0.185 4.135 4.320 -0.000 0.000 0.221 221 A C 2.026 179.651 177.584 0.068 0.000 1.161 221 A CA 2.075 54.172 52.037 0.101 0.000 0.653 221 A CB -1.422 17.636 19.000 0.097 0.000 0.802 221 A HN 0.978 nan 8.150 nan 0.000 0.457 222 N N -0.063 118.662 118.700 0.041 0.000 2.270 222 N HA -0.106 4.634 4.740 -0.000 0.000 0.181 222 N C 1.331 176.842 175.510 0.002 0.000 1.016 222 N CA 1.586 54.647 53.050 0.019 0.000 0.870 222 N CB -0.329 38.161 38.487 0.005 0.000 0.979 222 N HN 0.163 nan 8.380 nan 0.000 0.431 223 V N -0.046 119.869 119.914 0.002 0.000 2.332 223 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 223 V C 2.307 178.389 176.094 -0.019 0.000 1.055 223 V CA 1.486 63.773 62.300 -0.021 0.000 1.038 223 V CB -0.637 31.177 31.823 -0.014 0.000 0.651 223 V HN 0.201 nan 8.190 nan 0.000 0.450 224 V N -0.060 119.862 119.914 0.013 0.000 2.295 224 V HA -0.317 3.802 4.120 -0.000 0.000 0.246 224 V C 2.449 178.546 176.094 0.005 0.000 1.049 224 V CA 2.442 64.754 62.300 0.019 0.000 1.024 224 V CB -0.734 31.133 31.823 0.073 0.000 0.648 224 V HN 0.521 nan 8.190 nan 0.000 0.447 225 K N 0.407 120.816 120.400 0.015 0.000 2.032 225 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 225 K C 2.093 178.681 176.600 -0.019 0.000 1.048 225 K CA 1.976 58.267 56.287 0.007 0.000 0.927 225 K CB -0.264 32.245 32.500 0.013 0.000 0.712 225 K HN 0.598 nan 8.250 nan 0.000 0.441 226 E N -0.394 119.783 120.200 -0.037 0.000 2.051 226 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 226 E C 2.043 178.590 176.600 -0.089 0.000 0.991 226 E CA 1.110 57.471 56.400 -0.065 0.000 0.799 226 E CB -0.235 29.413 29.700 -0.087 0.000 0.748 226 E HN 0.458 nan 8.360 nan 0.000 0.449 227 A N 1.014 123.777 122.820 -0.095 0.000 1.908 227 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 227 A C 2.513 180.042 177.584 -0.091 0.000 1.181 227 A CA 1.493 53.455 52.037 -0.124 0.000 0.627 227 A CB -0.662 18.282 19.000 -0.094 0.000 0.818 227 A HN 0.130 nan 8.150 nan 0.000 0.445 228 V N 0.103 119.987 119.914 -0.050 0.000 2.453 228 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 228 V C 2.052 178.134 176.094 -0.020 0.000 1.048 228 V CA 2.081 64.365 62.300 -0.026 0.000 1.049 228 V CB -0.661 31.155 31.823 -0.012 0.000 0.672 228 V HN 0.475 nan 8.190 nan 0.000 0.457 229 D N 0.398 120.783 120.400 -0.025 0.000 2.146 229 D HA -0.069 4.571 4.640 -0.000 0.000 0.209 229 D C 2.381 178.670 176.300 -0.018 0.000 0.973 229 D CA 2.128 56.119 54.000 -0.016 0.000 0.860 229 D CB -0.385 40.408 40.800 -0.012 0.000 1.015 229 D HN 0.564 nan 8.370 nan 0.000 0.465 230 T N -0.673 113.860 114.554 -0.035 0.000 2.976 230 T HA 0.016 4.366 4.350 -0.000 0.000 0.257 230 T C 1.935 176.611 174.700 -0.039 0.000 1.051 230 T CA 0.161 62.244 62.100 -0.029 0.000 1.141 230 T CB -0.210 68.638 68.868 -0.033 0.000 0.881 230 T HN -0.084 nan 8.240 nan 0.000 0.461 231 L N 1.015 122.177 121.223 -0.102 0.000 2.313 231 L HA 0.305 4.644 4.340 -0.000 0.000 0.214 231 L C 0.867 177.712 176.870 -0.042 0.000 1.119 231 L CA 1.004 55.731 54.840 -0.189 0.000 0.809 231 L CB -0.966 40.811 42.059 -0.471 0.000 0.933 231 L HN 0.373 nan 8.230 nan 0.000 0.449 232 K N 0.024 120.417 120.400 -0.012 0.000 3.150 232 K HA -0.196 4.124 4.320 -0.000 0.000 0.267 232 K C 0.476 177.123 176.600 0.078 0.000 1.028 232 K CA 0.694 57.004 56.287 0.038 0.000 0.753 232 K CB -2.433 30.099 32.500 0.054 0.000 1.288 232 K HN 0.353 nan 8.250 nan 0.000 0.473 233 T N -0.076 114.510 114.554 0.053 0.000 2.901 233 T HA 0.087 4.437 4.350 -0.000 0.000 0.301 233 T C 1.156 175.919 174.700 0.104 0.000 1.012 233 T CA 0.029 62.194 62.100 0.110 0.000 1.135 233 T CB 0.756 69.666 68.868 0.071 0.000 0.936 233 T HN 0.326 nan 8.240 nan 0.000 0.539 234 E N 2.713 123.010 120.200 0.162 0.000 2.442 234 E HA 0.180 4.530 4.350 -0.000 0.000 0.195 234 E C 0.868 177.600 176.600 0.219 0.000 1.030 234 E CA 0.223 56.740 56.400 0.194 0.000 0.869 234 E CB 0.467 30.328 29.700 0.268 0.000 0.857 234 E HN 0.390 nan 8.360 nan 0.000 0.505 235 R N -0.043 120.585 120.500 0.213 0.000 2.710 235 R HA 0.467 4.807 4.340 -0.000 0.000 0.270 235 R C -1.708 174.633 176.300 0.068 0.000 1.021 235 R CA -0.652 55.545 56.100 0.162 0.000 0.889 235 R CB 1.403 31.853 30.300 0.251 0.000 1.243 235 R HN -0.052 nan 8.270 nan 0.000 0.464 236 L N 1.003 122.202 121.223 -0.039 0.000 2.376 236 L HA 0.457 4.797 4.340 -0.000 0.000 0.275 236 L C 0.473 177.303 176.870 -0.066 0.000 0.987 236 L CA -0.891 53.886 54.840 -0.105 0.000 0.828 236 L CB 2.148 44.010 42.059 -0.330 0.000 1.249 236 L HN 0.774 nan 8.230 nan 0.000 0.409 237 G N 1.545 110.299 108.800 -0.077 0.000 2.372 237 G HA2 0.331 4.291 3.960 -0.000 0.000 0.286 237 G HA3 0.331 4.291 3.960 -0.000 0.000 0.286 237 G C 0.402 175.133 174.900 -0.282 0.000 1.153 237 G CA 0.236 45.154 45.100 -0.303 0.000 0.985 237 G HN 0.956 nan 8.290 nan 0.000 0.429 238 H N 2.267 121.110 119.070 -0.377 0.000 4.092 238 H HA -0.315 4.241 4.556 -0.000 0.000 0.085 238 H C 2.104 177.178 175.328 -0.422 0.000 0.610 238 H CA 2.116 57.803 56.048 -0.603 0.000 1.286 238 H CB -1.434 27.772 29.762 -0.928 0.000 1.283 238 H HN 1.914 nan 8.280 nan 0.000 0.861 239 G N 1.274 109.958 108.800 -0.194 0.000 2.249 239 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.273 239 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.273 239 G C 0.365 175.471 174.900 0.343 0.000 1.036 239 G CA 1.364 46.540 45.100 0.127 0.000 0.824 239 G HN 0.517 nan 8.290 nan 0.000 0.504 240 Y N -0.526 119.901 120.300 0.212 0.000 2.117 240 Y HA 0.063 4.613 4.550 -0.000 0.000 0.277 240 Y C 2.363 178.349 175.900 0.144 0.000 1.104 240 Y CA 1.094 59.245 58.100 0.085 0.000 1.089 240 Y CB -1.063 37.308 38.460 -0.148 0.000 0.999 240 Y HN 0.547 nan 8.280 nan 0.000 0.480 241 H N -0.325 118.868 119.070 0.206 0.000 3.298 241 H HA -0.082 4.474 4.556 -0.000 0.000 0.275 241 H C 1.171 176.566 175.328 0.112 0.000 1.047 241 H CA 0.484 56.597 56.048 0.108 0.000 1.250 241 H CB -0.206 29.594 29.762 0.064 0.000 1.303 241 H HN 0.253 nan 8.280 nan 0.000 0.722 242 T N -0.030 114.694 114.554 0.283 0.000 3.081 242 T HA 0.084 4.434 4.350 -0.000 0.000 0.250 242 T C 1.401 176.198 174.700 0.163 0.000 1.100 242 T CA -0.042 62.215 62.100 0.263 0.000 1.038 242 T CB 0.108 69.222 68.868 0.411 0.000 0.962 242 T HN 0.394 nan 8.240 nan 0.000 0.516 243 L N 0.916 122.171 121.223 0.053 0.000 2.660 243 L HA 0.294 4.634 4.340 -0.000 0.000 0.238 243 L C 1.609 178.439 176.870 -0.066 0.000 1.161 243 L CA 0.512 55.254 54.840 -0.164 0.000 0.937 243 L CB -0.068 41.865 42.059 -0.210 0.000 1.122 243 L HN 0.248 nan 8.230 nan 0.000 0.435 244 E N -0.606 119.602 120.200 0.013 0.000 2.481 244 E HA 0.010 4.360 4.350 -0.000 0.000 0.198 244 E C -0.170 176.445 176.600 0.026 0.000 1.027 244 E CA -0.029 56.373 56.400 0.003 0.000 0.900 244 E CB 0.538 30.236 29.700 -0.004 0.000 0.993 244 E HN 0.122 nan 8.360 nan 0.000 0.482 245 D N -0.119 120.316 120.400 0.058 0.000 2.364 245 D HA 0.067 4.707 4.640 -0.000 0.000 0.251 245 D C 0.392 176.770 176.300 0.129 0.000 1.282 245 D CA -0.183 53.865 54.000 0.080 0.000 0.927 245 D CB 0.820 41.672 40.800 0.086 0.000 1.267 245 D HN -0.210 nan 8.370 nan 0.000 0.531 246 T N 0.485 115.106 114.554 0.112 0.000 2.929 246 T HA -0.103 4.247 4.350 -0.000 0.000 0.271 246 T C 1.708 176.506 174.700 0.164 0.000 1.085 246 T CA 1.371 63.574 62.100 0.172 0.000 1.125 246 T CB 0.080 69.018 68.868 0.117 0.000 0.874 246 T HN 0.337 nan 8.240 nan 0.000 0.494 247 T N 2.299 116.919 114.554 0.110 0.000 2.668 247 T HA 0.009 4.359 4.350 -0.000 0.000 0.262 247 T C 1.902 176.654 174.700 0.087 0.000 1.045 247 T CA 0.944 63.092 62.100 0.080 0.000 1.152 247 T CB -0.479 68.422 68.868 0.056 0.000 0.864 247 T HN 0.201 nan 8.240 nan 0.000 0.419 248 L N 0.380 121.667 121.223 0.106 0.000 2.017 248 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 248 L C 2.199 179.161 176.870 0.153 0.000 1.073 248 L CA 1.705 56.612 54.840 0.111 0.000 0.745 248 L CB -0.836 41.292 42.059 0.115 0.000 0.894 248 L HN 0.387 nan 8.230 nan 0.000 0.432 249 Y N 0.316 120.664 120.300 0.080 0.000 2.128 249 Y HA -0.329 4.221 4.550 -0.000 0.000 0.284 249 Y C 2.191 178.125 175.900 0.056 0.000 1.154 249 Y CA 2.319 60.473 58.100 0.090 0.000 1.149 249 Y CB -0.276 38.229 38.460 0.075 0.000 0.976 249 Y HN 0.379 nan 8.280 nan 0.000 0.505 250 N N -0.306 118.334 118.700 -0.100 0.000 2.409 250 N HA -0.098 4.642 4.740 -0.000 0.000 0.179 250 N C 1.695 177.131 175.510 -0.125 0.000 1.032 250 N CA 0.991 53.917 53.050 -0.206 0.000 0.898 250 N CB -0.140 38.316 38.487 -0.052 0.000 0.971 250 N HN 0.457 nan 8.380 nan 0.000 0.441 251 R N -0.006 120.467 120.500 -0.046 0.000 2.200 251 R HA 0.068 4.408 4.340 -0.000 0.000 0.208 251 R C 1.091 177.378 176.300 -0.022 0.000 1.033 251 R CA 0.692 56.779 56.100 -0.022 0.000 1.000 251 R CB -0.123 30.181 30.300 0.008 0.000 0.906 251 R HN 0.037 nan 8.270 nan 0.000 0.462 252 L N 1.315 122.524 121.223 -0.023 0.000 2.095 252 L HA 0.092 4.432 4.340 -0.000 0.000 0.204 252 L C 2.338 179.201 176.870 -0.012 0.000 1.080 252 L CA 1.570 56.420 54.840 0.017 0.000 0.759 252 L CB -0.655 41.475 42.059 0.119 0.000 0.914 252 L HN 0.142 nan 8.230 nan 0.000 0.439 253 R N -0.961 119.456 120.500 -0.140 0.000 2.081 253 R HA -0.226 4.114 4.340 -0.000 0.000 0.235 253 R C 2.151 178.405 176.300 -0.076 0.000 1.131 253 R CA 1.355 57.363 56.100 -0.154 0.000 0.960 253 R CB -0.454 29.654 30.300 -0.318 0.000 0.856 253 R HN 0.329 nan 8.270 nan 0.000 0.436 254 Q N 1.642 121.398 119.800 -0.073 0.000 2.045 254 Q HA -0.202 4.138 4.340 -0.000 0.000 0.206 254 Q C 1.079 177.074 176.000 -0.009 0.000 0.991 254 Q CA 1.919 57.701 55.803 -0.036 0.000 0.851 254 Q CB 0.016 28.735 28.738 -0.030 0.000 0.911 254 Q HN 0.386 nan 8.270 nan 0.000 0.418 255 E N 0.033 120.233 120.200 -0.000 0.000 2.463 255 E HA -0.008 4.342 4.350 -0.000 0.000 0.191 255 E C -0.324 176.296 176.600 0.032 0.000 1.083 255 E CA 0.155 56.565 56.400 0.017 0.000 0.872 255 E CB -0.094 29.616 29.700 0.017 0.000 0.966 255 E HN 0.365 nan 8.360 nan 0.000 0.491 256 N N 1.178 119.898 118.700 0.034 0.000 2.714 256 N HA -0.209 4.531 4.740 -0.000 0.000 0.253 256 N C -0.784 174.779 175.510 0.088 0.000 1.024 256 N CA 0.325 53.412 53.050 0.060 0.000 0.726 256 N CB -0.871 37.654 38.487 0.063 0.000 0.908 256 N HN 0.165 nan 8.380 nan 0.000 0.542 257 M N 1.213 120.864 119.600 0.085 0.000 2.233 257 M HA 0.251 4.731 4.480 -0.000 0.000 0.350 257 M C 0.141 176.496 176.300 0.092 0.000 1.176 257 M CA -0.178 55.144 55.300 0.037 0.000 1.150 257 M CB 0.508 33.057 32.600 -0.084 0.000 1.530 257 M HN 0.308 nan 8.290 nan 0.000 0.459 258 H N 3.327 122.371 119.070 -0.044 0.000 2.489 258 H HA 0.482 5.038 4.556 -0.000 0.000 0.322 258 H C -1.718 173.558 175.328 -0.087 0.000 1.091 258 H CA -0.282 55.794 56.048 0.047 0.000 1.291 258 H CB 0.525 30.312 29.762 0.041 0.000 1.436 258 H HN 0.604 nan 8.280 nan 0.000 0.480 259 F N 3.255 123.020 119.950 -0.309 0.000 2.347 259 F HA 0.202 4.729 4.527 -0.000 0.000 0.366 259 F C 0.055 175.874 175.800 0.033 0.000 1.107 259 F CA -0.815 57.174 58.000 -0.017 0.000 1.058 259 F CB 1.106 40.159 39.000 0.088 0.000 1.236 259 F HN 0.570 nan 8.300 nan 0.000 0.456 260 E N 4.764 125.116 120.200 0.254 0.000 2.081 260 E HA 0.216 4.566 4.350 -0.000 0.000 0.270 260 E C -0.288 176.363 176.600 0.085 0.000 1.180 260 E CA 0.088 56.607 56.400 0.198 0.000 0.926 260 E CB 0.591 30.345 29.700 0.090 0.000 1.035 260 E HN 0.495 nan 8.360 nan 0.000 0.418 261 I N 2.727 123.436 120.570 0.232 0.000 2.392 261 I HA 0.188 4.358 4.170 -0.000 0.000 0.295 261 I C -0.229 175.986 176.117 0.163 0.000 0.985 261 I CA -0.882 60.590 61.300 0.286 0.000 1.221 261 I CB 1.391 39.608 38.000 0.363 0.000 1.366 261 I HN 0.544 nan 8.210 nan 0.000 0.467 262 C N 7.226 126.653 119.300 0.213 0.000 2.621 262 C HA 0.256 4.716 4.460 -0.000 0.000 0.272 262 C C -1.291 173.808 174.990 0.182 0.000 1.119 262 C CA -1.121 58.023 59.018 0.210 0.000 1.593 262 C CB -0.267 27.632 27.740 0.265 0.000 1.749 262 C HN 0.596 nan 8.230 nan 0.000 0.420 263 P HA -0.183 nan 4.420 nan 0.000 0.212 263 P C 1.783 179.080 177.300 -0.005 0.000 1.178 263 P CA 1.411 64.383 63.100 -0.214 0.000 0.915 263 P CB -0.034 31.442 31.700 -0.373 0.000 0.788 264 W N 0.304 121.535 121.300 -0.116 0.000 2.392 264 W HA -0.154 4.506 4.660 -0.000 0.000 0.279 264 W C 2.296 178.679 176.519 -0.227 0.000 1.225 264 W CA 1.591 58.892 57.345 -0.075 0.000 1.233 264 W CB -0.381 29.068 29.460 -0.019 0.000 1.122 264 W HN -0.001 nan 8.180 nan 0.000 0.561 265 S N 0.520 116.088 115.700 -0.221 0.000 2.343 265 S HA -0.203 4.266 4.470 -0.000 0.000 0.219 265 S C 2.019 176.413 174.600 -0.344 0.000 1.033 265 S CA 2.343 60.205 58.200 -0.564 0.000 1.014 265 S CB -0.751 62.549 63.200 0.166 0.000 0.915 265 S HN 0.264 nan 8.310 nan 0.000 0.435 266 S N 0.389 116.088 115.700 -0.002 0.000 2.368 266 S HA -0.213 4.257 4.470 -0.000 0.000 0.226 266 S C 1.555 176.211 174.600 0.094 0.000 1.044 266 S CA 1.869 60.124 58.200 0.093 0.000 1.062 266 S CB -1.036 62.268 63.200 0.173 0.000 0.931 266 S HN 0.751 nan 8.310 nan 0.000 0.440 267 Y N 1.455 121.753 120.300 -0.003 0.000 2.097 267 Y HA -0.209 4.341 4.550 -0.000 0.000 0.282 267 Y C 2.066 177.826 175.900 -0.233 0.000 1.152 267 Y CA 1.301 59.425 58.100 0.040 0.000 1.136 267 Y CB -0.262 38.183 38.460 -0.024 0.000 0.975 267 Y HN 0.108 nan 8.280 nan 0.000 0.498 268 L N 0.158 120.983 121.223 -0.663 0.000 2.156 268 L HA -0.139 4.200 4.340 -0.000 0.000 0.208 268 L C 2.617 179.268 176.870 -0.365 0.000 1.095 268 L CA 2.241 56.675 54.840 -0.677 0.000 0.770 268 L CB -1.106 40.496 42.059 -0.761 0.000 0.914 268 L HN 0.472 nan 8.230 nan 0.000 0.439 269 T N -4.002 110.355 114.554 -0.328 0.000 3.035 269 T HA 0.148 4.498 4.350 -0.000 0.000 0.268 269 T C 1.575 176.170 174.700 -0.175 0.000 1.109 269 T CA 0.623 62.569 62.100 -0.255 0.000 1.119 269 T CB -0.317 68.359 68.868 -0.321 0.000 0.900 269 T HN 0.402 nan 8.240 nan 0.000 0.503 270 G N 0.941 109.639 108.800 -0.170 0.000 2.143 270 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.249 270 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.249 270 G C 0.915 175.784 174.900 -0.052 0.000 0.981 270 G CA 0.051 45.078 45.100 -0.122 0.000 0.665 270 G HN 1.036 nan 8.290 nan 0.000 0.528 271 A N -1.252 121.550 122.820 -0.029 0.000 2.206 271 A HA 0.419 4.739 4.320 -0.000 0.000 0.211 271 A C 0.750 178.403 177.584 0.115 0.000 1.158 271 A CA 1.412 53.454 52.037 0.008 0.000 0.761 271 A CB -0.136 18.828 19.000 -0.061 0.000 0.801 271 A HN 1.349 nan 8.150 nan 0.000 0.473 272 W N 0.795 122.032 121.300 -0.105 0.000 2.499 272 W HA 0.483 5.143 4.660 0.000 0.000 0.320 272 W C -0.407 176.072 176.519 -0.067 0.000 1.010 272 W CA -1.274 55.982 57.345 -0.148 0.000 1.267 272 W CB 0.665 29.945 29.460 -0.301 0.000 1.316 272 W HN -0.062 nan 8.180 nan 0.000 0.431 273 K N 7.765 127.882 120.400 -0.471 0.000 2.349 273 K HA 0.164 4.484 4.320 -0.000 0.000 0.288 273 K C -1.622 174.323 176.600 -1.092 0.000 1.058 273 K CA -1.141 54.807 56.287 -0.564 0.000 0.953 273 K CB 1.401 33.716 32.500 -0.309 0.000 0.997 273 K HN 0.222 nan 8.250 nan 0.000 0.477 274 P HA -0.100 nan 4.420 nan 0.000 0.231 274 P C -0.286 176.637 177.300 -0.628 0.000 1.158 274 P CA 0.760 63.078 63.100 -1.305 0.000 0.763 274 P CB 0.264 31.603 31.700 -0.602 0.000 0.805 275 D N -1.253 118.890 120.400 -0.427 0.000 2.183 275 D HA -0.045 4.595 4.640 -0.000 0.000 0.203 275 D C 0.725 176.943 176.300 -0.137 0.000 0.969 275 D CA 1.011 54.884 54.000 -0.211 0.000 0.842 275 D CB -1.000 39.701 40.800 -0.165 0.000 0.957 275 D HN 0.171 nan 8.370 nan 0.000 0.484 276 T N 1.063 115.513 114.554 -0.173 0.000 2.860 276 T HA 0.100 4.450 4.350 -0.000 0.000 0.299 276 T C 0.526 175.354 174.700 0.214 0.000 1.045 276 T CA -0.495 61.604 62.100 -0.002 0.000 1.071 276 T CB 1.460 70.330 68.868 0.004 0.000 0.985 276 T HN -0.046 nan 8.240 nan 0.000 0.537 277 E N 1.162 121.469 120.200 0.177 0.000 2.442 277 E HA -0.053 4.297 4.350 -0.000 0.000 0.262 277 E C 0.283 177.056 176.600 0.288 0.000 1.004 277 E CA -0.120 56.400 56.400 0.201 0.000 0.928 277 E CB 0.346 30.087 29.700 0.070 0.000 0.937 277 E HN 0.490 nan 8.360 nan 0.000 0.446 278 H N 1.848 120.932 119.070 0.023 0.000 2.897 278 H HA -0.006 4.550 4.556 -0.000 0.000 0.347 278 H C 0.758 175.810 175.328 -0.461 0.000 1.068 278 H CA 0.575 56.302 56.048 -0.536 0.000 1.426 278 H CB 1.272 30.400 29.762 -1.057 0.000 1.410 278 H HN 0.702 nan 8.280 nan 0.000 0.597 279 A N 4.949 127.317 122.820 -0.754 0.000 2.042 279 A HA -0.180 4.140 4.320 -0.000 0.000 0.222 279 A C 2.493 179.591 177.584 -0.810 0.000 1.167 279 A CA 1.748 53.376 52.037 -0.682 0.000 0.649 279 A CB -0.718 17.784 19.000 -0.830 0.000 0.809 279 A HN 0.565 nan 8.150 nan 0.000 0.457 280 V N -0.615 119.014 119.914 -0.475 0.000 2.453 280 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 280 V C 2.172 178.134 176.094 -0.221 0.000 1.048 280 V CA 1.993 64.004 62.300 -0.481 0.000 1.049 280 V CB -0.380 31.230 31.823 -0.356 0.000 0.672 280 V HN 0.558 nan 8.190 nan 0.000 0.457 281 I N 0.423 120.921 120.570 -0.119 0.000 2.185 281 I HA -0.269 3.901 4.170 -0.000 0.000 0.246 281 I C 2.588 178.680 176.117 -0.041 0.000 1.088 281 I CA 2.147 63.444 61.300 -0.006 0.000 1.347 281 I CB -0.451 37.543 38.000 -0.010 0.000 1.041 281 I HN 0.216 nan 8.210 nan 0.000 0.415 282 R N -0.763 119.696 120.500 -0.068 0.000 2.161 282 R HA -0.078 4.262 4.340 -0.000 0.000 0.213 282 R C 2.229 178.594 176.300 0.109 0.000 1.055 282 R CA 0.739 56.843 56.100 0.007 0.000 0.996 282 R CB -0.229 30.069 30.300 -0.005 0.000 0.901 282 R HN 0.273 nan 8.270 nan 0.000 0.456 283 F N 1.838 121.643 119.950 -0.242 0.000 2.161 283 F HA -0.195 4.332 4.527 -0.000 0.000 0.300 283 F C 2.418 177.986 175.800 -0.386 0.000 1.089 283 F CA 1.246 59.016 58.000 -0.384 0.000 1.282 283 F CB -0.644 37.944 39.000 -0.688 0.000 1.010 283 F HN 0.051 nan 8.300 nan 0.000 0.485 284 K N 0.261 120.569 120.400 -0.153 0.000 2.007 284 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 284 K C 1.822 178.366 176.600 -0.093 0.000 1.047 284 K CA 1.547 57.750 56.287 -0.141 0.000 0.937 284 K CB -0.177 32.137 32.500 -0.311 0.000 0.718 284 K HN 0.101 nan 8.250 nan 0.000 0.438 285 N N 1.501 120.155 118.700 -0.076 0.000 2.244 285 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 285 N C 0.775 176.272 175.510 -0.020 0.000 1.016 285 N CA 1.221 54.239 53.050 -0.053 0.000 0.866 285 N CB -0.260 38.205 38.487 -0.038 0.000 0.980 285 N HN 0.286 nan 8.380 nan 0.000 0.430 286 D N 1.107 121.510 120.400 0.006 0.000 2.349 286 D HA -0.004 4.636 4.640 -0.000 0.000 0.224 286 D C 0.162 176.449 176.300 -0.020 0.000 1.029 286 D CA 0.202 54.210 54.000 0.013 0.000 0.879 286 D CB 0.008 40.855 40.800 0.079 0.000 0.906 286 D HN 0.017 nan 8.370 nan 0.000 0.528 287 Q N -0.786 119.006 119.800 -0.013 0.000 2.475 287 Q HA -0.172 4.168 4.340 -0.000 0.000 0.280 287 Q C -0.045 175.964 176.000 0.015 0.000 1.234 287 Q CA 0.262 56.070 55.803 0.009 0.000 0.873 287 Q CB -2.367 26.369 28.738 -0.004 0.000 1.256 287 Q HN 0.278 nan 8.270 nan 0.000 0.475 288 V N 1.077 120.984 119.914 -0.011 0.000 3.083 288 V HA 0.275 4.395 4.120 -0.000 0.000 0.306 288 V C 0.762 176.929 176.094 0.120 0.000 1.077 288 V CA -0.384 61.871 62.300 -0.075 0.000 1.073 288 V CB 1.624 33.202 31.823 -0.409 0.000 1.081 288 V HN 0.440 nan 8.190 nan 0.000 0.474 289 N N 4.181 122.938 118.700 0.095 0.000 2.415 289 N HA 0.264 5.004 4.740 -0.000 0.000 0.250 289 N C -1.117 174.441 175.510 0.081 0.000 1.127 289 N CA 0.025 53.160 53.050 0.142 0.000 0.945 289 N CB -0.129 38.453 38.487 0.157 0.000 1.196 289 N HN 0.613 nan 8.380 nan 0.000 0.499 290 Y N 0.106 120.309 120.300 -0.162 0.000 2.625 290 Y HA 0.702 5.252 4.550 0.000 0.000 0.338 290 Y C -1.097 174.772 175.900 -0.052 0.000 1.123 290 Y CA -1.419 56.523 58.100 -0.263 0.000 1.046 290 Y CB 0.531 39.021 38.460 0.051 0.000 1.299 290 Y HN 0.274 nan 8.280 nan 0.000 0.464 291 S N 1.675 117.385 115.700 0.016 0.000 2.570 291 S HA 0.748 5.218 4.470 -0.000 0.000 0.286 291 S C -1.923 172.779 174.600 0.169 0.000 1.099 291 S CA -0.800 57.468 58.200 0.113 0.000 0.913 291 S CB 2.019 65.438 63.200 0.364 0.000 1.085 291 S HN 0.681 nan 8.310 nan 0.000 0.480 292 L N 3.084 124.362 121.223 0.091 0.000 2.272 292 L HA 0.563 4.902 4.340 -0.000 0.000 0.289 292 L C 0.052 177.016 176.870 0.156 0.000 1.032 292 L CA 0.049 54.922 54.840 0.056 0.000 0.810 292 L CB 0.497 42.408 42.059 -0.247 0.000 1.205 292 L HN 0.775 nan 8.230 nan 0.000 0.422 293 N N 1.203 120.007 118.700 0.172 0.000 2.966 293 N HA 0.390 5.130 4.740 -0.000 0.000 0.314 293 N C -0.006 175.660 175.510 0.260 0.000 1.397 293 N CA -0.468 52.718 53.050 0.227 0.000 0.776 293 N CB 1.970 40.607 38.487 0.251 0.000 1.576 293 N HN 0.369 nan 8.380 nan 0.000 0.592 294 T N -1.033 113.713 114.554 0.319 0.000 2.955 294 T HA 0.068 4.418 4.350 -0.000 0.000 0.251 294 T C 0.186 175.215 174.700 0.549 0.000 1.002 294 T CA 0.418 62.751 62.100 0.389 0.000 0.970 294 T CB -0.051 69.009 68.868 0.320 0.000 1.091 294 T HN 0.643 nan 8.240 nan 0.000 0.495 295 D N 1.138 121.873 120.400 0.558 0.000 4.426 295 D HA -0.154 4.486 4.640 -0.000 0.000 0.191 295 D C -0.731 175.966 176.300 0.661 0.000 0.908 295 D CA 2.235 56.681 54.000 0.742 0.000 2.019 295 D CB -1.086 40.251 40.800 0.896 0.000 1.119 295 D HN 0.519 nan 8.370 nan 0.000 0.419 296 D N 0.297 121.006 120.400 0.514 0.000 2.443 296 D HA 0.285 4.925 4.640 -0.000 0.000 0.281 296 D C -1.956 174.369 176.300 0.043 0.000 1.210 296 D CA -0.945 53.166 54.000 0.185 0.000 0.875 296 D CB 1.721 42.538 40.800 0.029 0.000 1.125 296 D HN 0.128 nan 8.370 nan 0.000 0.503 297 P HA -0.150 nan 4.420 nan 0.000 0.222 297 P C 1.527 178.935 177.300 0.179 0.000 1.147 297 P CA 0.309 63.574 63.100 0.276 0.000 0.790 297 P CB 0.567 32.403 31.700 0.227 0.000 0.780 298 L N -0.090 121.178 121.223 0.075 0.000 2.027 298 L HA -0.056 4.284 4.340 -0.000 0.000 0.206 298 L C 2.336 179.240 176.870 0.057 0.000 1.074 298 L CA 1.805 56.655 54.840 0.018 0.000 0.745 298 L CB -1.175 40.818 42.059 -0.109 0.000 0.898 298 L HN -0.204 nan 8.230 nan 0.000 0.433 299 I N -1.435 119.140 120.570 0.009 0.000 2.617 299 I HA -0.142 4.028 4.170 -0.000 0.000 0.256 299 I C 1.234 177.505 176.117 0.257 0.000 1.167 299 I CA 0.568 61.910 61.300 0.069 0.000 1.469 299 I CB -0.357 37.631 38.000 -0.020 0.000 1.098 299 I HN 0.152 nan 8.210 nan 0.000 0.436 300 F N 1.682 121.849 119.950 0.361 0.000 2.765 300 F HA 0.174 4.701 4.527 -0.000 0.000 0.302 300 F C 1.008 177.100 175.800 0.486 0.000 1.111 300 F CA -0.715 57.550 58.000 0.440 0.000 1.359 300 F CB -0.828 38.490 39.000 0.529 0.000 1.097 300 F HN -0.015 nan 8.300 nan 0.000 0.577 301 K N 1.057 121.727 120.400 0.449 0.000 3.071 301 K HA -0.196 4.124 4.320 -0.000 0.000 0.262 301 K C 0.067 176.825 176.600 0.263 0.000 0.977 301 K CA 0.776 57.243 56.287 0.301 0.000 0.721 301 K CB -2.223 30.445 32.500 0.281 0.000 1.293 301 K HN 0.418 nan 8.250 nan 0.000 0.475 302 S N -1.357 114.514 115.700 0.285 0.000 2.599 302 S HA 0.609 5.079 4.470 -0.000 0.000 0.294 302 S C -0.072 174.597 174.600 0.114 0.000 1.094 302 S CA -0.378 57.925 58.200 0.172 0.000 0.931 302 S CB 2.683 66.047 63.200 0.272 0.000 1.093 302 S HN 0.262 nan 8.310 nan 0.000 0.488 303 T N 0.006 114.580 114.554 0.032 0.000 2.937 303 T HA 0.455 4.805 4.350 -0.000 0.000 0.283 303 T C 0.764 175.486 174.700 0.036 0.000 1.012 303 T CA -0.794 61.315 62.100 0.014 0.000 0.997 303 T CB 0.888 69.735 68.868 -0.036 0.000 1.136 303 T HN 0.572 nan 8.240 nan 0.000 0.551 304 L N 1.351 122.590 121.223 0.026 0.000 2.362 304 L HA 0.166 4.506 4.340 -0.000 0.000 0.219 304 L C 1.914 178.818 176.870 0.057 0.000 1.134 304 L CA 1.930 56.813 54.840 0.072 0.000 0.807 304 L CB -0.821 41.261 42.059 0.039 0.000 0.927 304 L HN 0.878 nan 8.230 nan 0.000 0.447 305 D N -1.719 118.662 120.400 -0.031 0.000 2.219 305 D HA -0.163 4.477 4.640 -0.000 0.000 0.205 305 D C 1.877 178.159 176.300 -0.030 0.000 0.970 305 D CA 1.382 55.353 54.000 -0.048 0.000 0.851 305 D CB 0.217 40.968 40.800 -0.083 0.000 0.943 305 D HN 0.338 nan 8.370 nan 0.000 0.488 306 T N -0.234 114.271 114.554 -0.083 0.000 2.746 306 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 306 T C 1.098 175.702 174.700 -0.160 0.000 1.039 306 T CA 1.583 63.548 62.100 -0.224 0.000 1.142 306 T CB -0.360 68.259 68.868 -0.415 0.000 0.866 306 T HN 0.201 nan 8.240 nan 0.000 0.444 307 D N -0.301 120.095 120.400 -0.006 0.000 2.312 307 D HA 0.018 4.658 4.640 -0.000 0.000 0.211 307 D C 1.320 177.573 176.300 -0.078 0.000 0.964 307 D CA 0.632 54.637 54.000 0.008 0.000 0.877 307 D CB -0.112 40.740 40.800 0.088 0.000 0.924 307 D HN 0.434 nan 8.370 nan 0.000 0.515 308 Y N 0.525 120.728 120.300 -0.161 0.000 2.389 308 Y HA 0.025 4.575 4.550 -0.000 0.000 0.292 308 Y C 2.301 178.147 175.900 -0.090 0.000 1.117 308 Y CA 0.419 58.380 58.100 -0.231 0.000 1.195 308 Y CB 0.060 38.282 38.460 -0.396 0.000 1.076 308 Y HN -0.162 nan 8.280 nan 0.000 0.548 309 Q N -0.039 119.790 119.800 0.050 0.000 2.112 309 Q HA -0.268 4.072 4.340 -0.000 0.000 0.206 309 Q C 2.402 178.380 176.000 -0.036 0.000 0.987 309 Q CA 1.740 57.546 55.803 0.004 0.000 0.858 309 Q CB -0.531 28.167 28.738 -0.068 0.000 0.905 309 Q HN 0.537 nan 8.270 nan 0.000 0.420 310 M N 0.280 119.819 119.600 -0.101 0.000 2.067 310 M HA -0.170 4.310 4.480 -0.000 0.000 0.260 310 M C 2.069 178.252 176.300 -0.195 0.000 1.069 310 M CA 2.187 57.406 55.300 -0.134 0.000 1.117 310 M CB -0.222 32.303 32.600 -0.126 0.000 1.334 310 M HN 0.324 nan 8.290 nan 0.000 0.407 311 T N -1.841 112.541 114.554 -0.287 0.000 2.951 311 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 311 T C 1.744 176.303 174.700 -0.236 0.000 1.073 311 T CA 1.326 63.096 62.100 -0.549 0.000 1.134 311 T CB -0.341 67.884 68.868 -1.071 0.000 0.884 311 T HN 0.443 nan 8.240 nan 0.000 0.479 312 K N 0.982 121.428 120.400 0.076 0.000 2.007 312 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 312 K C 2.084 178.729 176.600 0.076 0.000 1.047 312 K CA 0.961 57.352 56.287 0.174 0.000 0.937 312 K CB 0.018 32.709 32.500 0.317 0.000 0.718 312 K HN 0.121 nan 8.250 nan 0.000 0.438 313 K N 1.269 121.691 120.400 0.037 0.000 1.979 313 K HA -0.072 4.248 4.320 -0.000 0.000 0.213 313 K C 1.782 178.380 176.600 -0.004 0.000 1.036 313 K CA 1.941 58.237 56.287 0.015 0.000 0.954 313 K CB -0.638 31.864 32.500 0.002 0.000 0.743 313 K HN 0.108 nan 8.250 nan 0.000 0.443 314 D N 0.273 120.651 120.400 -0.036 0.000 2.191 314 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 314 D C 1.113 177.395 176.300 -0.030 0.000 1.003 314 D CA 1.658 55.635 54.000 -0.039 0.000 0.867 314 D CB 0.010 40.763 40.800 -0.078 0.000 0.926 314 D HN 0.424 nan 8.370 nan 0.000 0.450 315 M N -3.746 115.830 119.600 -0.041 0.000 2.875 315 M HA 0.447 4.926 4.480 -0.000 0.000 0.403 315 M C 0.631 177.032 176.300 0.168 0.000 1.304 315 M CA -0.117 55.205 55.300 0.036 0.000 0.854 315 M CB 0.665 33.264 32.600 -0.002 0.000 1.415 315 M HN -0.058 nan 8.290 nan 0.000 0.505 316 G N 1.956 110.819 108.800 0.104 0.000 2.393 316 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.299 316 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.299 316 G C -0.673 174.285 174.900 0.096 0.000 0.990 316 G CA 0.045 45.193 45.100 0.079 0.000 1.118 316 G HN 0.563 nan 8.290 nan 0.000 0.513 317 F N 1.281 121.101 119.950 -0.216 0.000 2.427 317 F HA 0.495 5.022 4.527 -0.000 0.000 0.352 317 F C 1.505 176.986 175.800 -0.533 0.000 1.100 317 F CA -0.236 57.500 58.000 -0.441 0.000 1.191 317 F CB 1.151 39.766 39.000 -0.642 0.000 1.128 317 F HN 0.295 nan 8.300 nan 0.000 0.533 318 T N -0.671 113.620 114.554 -0.438 0.000 2.927 318 T HA 0.222 4.572 4.350 -0.000 0.000 0.281 318 T C 1.087 175.555 174.700 -0.387 0.000 0.998 318 T CA -0.672 61.248 62.100 -0.300 0.000 1.019 318 T CB 1.320 70.073 68.868 -0.191 0.000 1.061 318 T HN 0.744 nan 8.240 nan 0.000 0.518 319 E N 0.429 120.590 120.200 -0.064 0.000 2.209 319 E HA -0.230 4.119 4.350 -0.000 0.000 0.196 319 E C 1.551 178.154 176.600 0.005 0.000 0.993 319 E CA 1.375 57.859 56.400 0.141 0.000 0.819 319 E CB -0.019 29.845 29.700 0.273 0.000 0.745 319 E HN 0.707 nan 8.360 nan 0.000 0.477 320 E N 0.724 120.879 120.200 -0.076 0.000 2.106 320 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 320 E C 1.903 178.418 176.600 -0.143 0.000 0.984 320 E CA 1.167 57.516 56.400 -0.085 0.000 0.806 320 E CB -0.310 29.344 29.700 -0.076 0.000 0.750 320 E HN 0.315 nan 8.360 nan 0.000 0.458 321 E N 0.921 120.974 120.200 -0.247 0.000 2.028 321 E HA -0.073 4.277 4.350 -0.000 0.000 0.190 321 E C 1.948 178.421 176.600 -0.211 0.000 0.984 321 E CA 0.881 57.106 56.400 -0.291 0.000 0.800 321 E CB -0.555 28.833 29.700 -0.520 0.000 0.758 321 E HN 0.294 nan 8.360 nan 0.000 0.448 322 F N 0.804 120.595 119.950 -0.265 0.000 2.115 322 F HA -0.280 4.247 4.527 -0.000 0.000 0.300 322 F C 2.350 177.843 175.800 -0.513 0.000 1.092 322 F CA 1.267 58.964 58.000 -0.505 0.000 1.245 322 F CB -0.146 38.222 39.000 -1.054 0.000 0.995 322 F HN 0.030 nan 8.300 nan 0.000 0.481 323 K N 0.289 120.546 120.400 -0.239 0.000 2.026 323 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 323 K C 1.988 178.528 176.600 -0.100 0.000 1.048 323 K CA 1.884 57.965 56.287 -0.343 0.000 0.929 323 K CB -0.222 32.017 32.500 -0.436 0.000 0.713 323 K HN 0.306 nan 8.250 nan 0.000 0.439 324 R N 1.552 122.017 120.500 -0.059 0.000 2.148 324 R HA -0.018 4.322 4.340 -0.000 0.000 0.223 324 R C 2.186 178.480 176.300 -0.011 0.000 1.088 324 R CA 1.062 57.167 56.100 0.009 0.000 0.985 324 R CB -0.610 29.689 30.300 -0.001 0.000 0.880 324 R HN 0.197 nan 8.270 nan 0.000 0.451 325 L N -0.427 120.739 121.223 -0.095 0.000 2.217 325 L HA 0.074 4.414 4.340 -0.000 0.000 0.211 325 L C 0.966 177.807 176.870 -0.048 0.000 1.107 325 L CA 1.640 56.352 54.840 -0.214 0.000 0.783 325 L CB -1.042 40.674 42.059 -0.572 0.000 0.919 325 L HN 0.120 nan 8.230 nan 0.000 0.442 326 N N 1.071 119.805 118.700 0.056 0.000 2.270 326 N HA -0.062 4.678 4.740 -0.000 0.000 0.181 326 N C 1.977 177.585 175.510 0.163 0.000 1.016 326 N CA 1.173 54.322 53.050 0.165 0.000 0.870 326 N CB 0.040 38.709 38.487 0.303 0.000 0.979 326 N HN 0.355 nan 8.380 nan 0.000 0.431 327 I N 1.530 122.207 120.570 0.178 0.000 2.226 327 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 327 I C 1.745 177.915 176.117 0.089 0.000 1.100 327 I CA 1.013 62.397 61.300 0.141 0.000 1.374 327 I CB -1.073 37.054 38.000 0.212 0.000 1.057 327 I HN 0.108 nan 8.210 nan 0.000 0.413 328 N N 1.397 120.153 118.700 0.093 0.000 2.058 328 N HA -0.127 4.613 4.740 -0.000 0.000 0.191 328 N C 1.975 177.564 175.510 0.132 0.000 1.037 328 N CA 1.816 54.935 53.050 0.114 0.000 0.848 328 N CB -0.326 38.220 38.487 0.098 0.000 1.021 328 N HN 0.360 nan 8.380 nan 0.000 0.422 329 A N 0.982 123.888 122.820 0.144 0.000 1.892 329 A HA -0.087 4.232 4.320 -0.000 0.000 0.218 329 A C 2.378 179.932 177.584 -0.049 0.000 1.188 329 A CA 2.289 54.376 52.037 0.082 0.000 0.631 329 A CB -0.981 18.097 19.000 0.130 0.000 0.822 329 A HN 0.353 nan 8.150 nan 0.000 0.447 330 A N -0.336 122.473 122.820 -0.018 0.000 1.902 330 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 330 A C 2.125 179.643 177.584 -0.111 0.000 1.181 330 A CA 1.774 53.754 52.037 -0.094 0.000 0.623 330 A CB -0.411 18.525 19.000 -0.106 0.000 0.818 330 A HN 0.467 nan 8.150 nan 0.000 0.443 331 K N 0.198 120.569 120.400 -0.047 0.000 2.057 331 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 331 K C 1.919 178.495 176.600 -0.039 0.000 1.049 331 K CA 1.619 57.895 56.287 -0.018 0.000 0.931 331 K CB -0.369 32.157 32.500 0.043 0.000 0.714 331 K HN 0.465 nan 8.250 nan 0.000 0.440 332 S N 1.347 116.994 115.700 -0.089 0.000 2.603 332 S HA -0.020 4.450 4.470 -0.000 0.000 0.220 332 S C 0.867 175.257 174.600 -0.351 0.000 0.967 332 S CA -0.093 57.998 58.200 -0.181 0.000 0.920 332 S CB -0.044 62.946 63.200 -0.351 0.000 0.773 332 S HN 0.367 nan 8.310 nan 0.000 0.529 333 S N 1.283 116.801 115.700 -0.303 0.000 2.576 333 S HA 0.214 4.684 4.470 -0.000 0.000 0.272 333 S C 0.021 174.472 174.600 -0.248 0.000 1.352 333 S CA -0.354 57.643 58.200 -0.340 0.000 1.021 333 S CB -0.061 63.001 63.200 -0.230 0.000 0.887 333 S HN 0.179 nan 8.310 nan 0.000 0.542 334 F N 0.877 120.735 119.950 -0.152 0.000 2.777 334 F HA 0.400 4.927 4.527 -0.000 0.000 0.291 334 F C 0.249 175.851 175.800 -0.330 0.000 1.187 334 F CA -1.207 56.541 58.000 -0.420 0.000 1.406 334 F CB -1.071 37.689 39.000 -0.399 0.000 0.982 334 F HN 0.289 nan 8.300 nan 0.000 0.509 335 L N 1.258 122.445 121.223 -0.061 0.000 2.453 335 L HA 0.320 4.660 4.340 -0.000 0.000 0.261 335 L C -1.766 175.085 176.870 -0.031 0.000 1.179 335 L CA -2.564 52.239 54.840 -0.062 0.000 0.813 335 L CB -0.257 41.698 42.059 -0.174 0.000 1.110 335 L HN -0.061 nan 8.230 nan 0.000 0.466 336 P HA 0.058 nan 4.420 nan 0.000 0.269 336 P C 0.563 177.869 177.300 0.010 0.000 1.215 336 P CA -0.300 62.819 63.100 0.031 0.000 0.780 336 P CB 0.590 32.309 31.700 0.032 0.000 0.898 337 E N 1.688 121.904 120.200 0.028 0.000 2.028 337 E HA -0.302 4.048 4.350 -0.000 0.000 0.217 337 E C 1.253 177.851 176.600 -0.004 0.000 1.039 337 E CA 1.813 58.223 56.400 0.017 0.000 0.882 337 E CB -0.824 28.893 29.700 0.029 0.000 0.794 337 E HN 0.591 nan 8.360 nan 0.000 0.488 338 D N -0.026 120.375 120.400 0.003 0.000 1.880 338 D HA -0.279 4.361 4.640 -0.000 0.000 0.613 338 D C 1.586 177.872 176.300 -0.024 0.000 0.646 338 D CA 2.914 56.911 54.000 -0.004 0.000 1.702 338 D CB -0.523 40.278 40.800 0.002 0.000 0.194 338 D HN 0.354 nan 8.370 nan 0.000 0.255 339 E N -0.534 119.644 120.200 -0.038 0.000 2.285 339 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 339 E C 1.931 178.460 176.600 -0.118 0.000 0.997 339 E CA 0.582 56.942 56.400 -0.067 0.000 0.845 339 E CB 0.052 29.714 29.700 -0.063 0.000 0.782 339 E HN 0.273 nan 8.360 nan 0.000 0.491 340 K N 1.565 121.897 120.400 -0.114 0.000 2.057 340 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 340 K C 2.036 178.568 176.600 -0.113 0.000 1.049 340 K CA 1.143 57.345 56.287 -0.142 0.000 0.931 340 K CB 0.143 32.585 32.500 -0.097 0.000 0.714 340 K HN -0.187 nan 8.250 nan 0.000 0.440 341 K N 1.373 121.734 120.400 -0.065 0.000 2.032 341 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 341 K C 1.718 178.280 176.600 -0.063 0.000 1.048 341 K CA 2.230 58.494 56.287 -0.039 0.000 0.927 341 K CB -0.139 32.356 32.500 -0.007 0.000 0.712 341 K HN 0.496 nan 8.250 nan 0.000 0.441 342 E N -0.078 120.081 120.200 -0.069 0.000 2.358 342 E HA -0.110 4.240 4.350 -0.000 0.000 0.195 342 E C 2.075 178.607 176.600 -0.114 0.000 1.010 342 E CA 0.474 56.831 56.400 -0.071 0.000 0.856 342 E CB -0.295 29.376 29.700 -0.049 0.000 0.795 342 E HN 0.292 nan 8.360 nan 0.000 0.504 343 L N 0.678 121.808 121.223 -0.155 0.000 2.027 343 L HA -0.102 4.237 4.340 -0.000 0.000 0.206 343 L C 2.350 179.070 176.870 -0.250 0.000 1.074 343 L CA 1.017 55.739 54.840 -0.196 0.000 0.745 343 L CB -0.110 41.790 42.059 -0.264 0.000 0.898 343 L HN 0.264 nan 8.230 nan 0.000 0.433 344 L N -0.448 120.598 121.223 -0.296 0.000 2.017 344 L HA -0.277 4.063 4.340 -0.000 0.000 0.208 344 L C 2.350 178.863 176.870 -0.596 0.000 1.073 344 L CA 1.408 55.919 54.840 -0.549 0.000 0.745 344 L CB -0.814 40.950 42.059 -0.492 0.000 0.894 344 L HN 0.313 nan 8.230 nan 0.000 0.432 345 D N 0.209 120.465 120.400 -0.240 0.000 2.116 345 D HA -0.241 4.399 4.640 -0.000 0.000 0.193 345 D C 2.270 178.511 176.300 -0.099 0.000 0.998 345 D CA 1.389 55.351 54.000 -0.062 0.000 0.836 345 D CB -0.127 40.666 40.800 -0.012 0.000 0.951 345 D HN 0.248 nan 8.370 nan 0.000 0.449 346 L N 0.089 121.224 121.223 -0.146 0.000 2.042 346 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 346 L C 2.312 179.038 176.870 -0.240 0.000 1.076 346 L CA 0.870 55.620 54.840 -0.149 0.000 0.749 346 L CB -0.060 41.919 42.059 -0.133 0.000 0.893 346 L HN 0.037 nan 8.230 nan 0.000 0.432 347 L N -1.396 119.614 121.223 -0.355 0.000 2.005 347 L HA -0.209 4.131 4.340 -0.000 0.000 0.207 347 L C 2.366 178.909 176.870 -0.545 0.000 1.072 347 L CA 1.717 56.200 54.840 -0.595 0.000 0.744 347 L CB -1.261 40.495 42.059 -0.504 0.000 0.895 347 L HN 0.180 nan 8.230 nan 0.000 0.433 348 Y N 0.228 120.417 120.300 -0.185 0.000 2.114 348 Y HA -0.311 4.239 4.550 -0.000 0.000 0.282 348 Y C 2.668 178.542 175.900 -0.045 0.000 1.165 348 Y CA 1.516 59.592 58.100 -0.039 0.000 1.148 348 Y CB -0.962 37.499 38.460 0.003 0.000 0.972 348 Y HN 0.203 nan 8.280 nan 0.000 0.504 349 K N -0.080 120.364 120.400 0.074 0.000 2.057 349 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 349 K C 2.138 178.738 176.600 -0.001 0.000 1.049 349 K CA 1.231 57.538 56.287 0.033 0.000 0.931 349 K CB -0.286 32.215 32.500 0.001 0.000 0.714 349 K HN 0.223 nan 8.250 nan 0.000 0.440 350 A N -0.487 122.270 122.820 -0.105 0.000 2.206 350 A HA -0.026 4.294 4.320 -0.000 0.000 0.211 350 A C 1.140 178.774 177.584 0.083 0.000 1.158 350 A CA 0.597 52.581 52.037 -0.089 0.000 0.761 350 A CB -0.378 18.507 19.000 -0.192 0.000 0.801 350 A HN 0.478 nan 8.150 nan 0.000 0.473 351 Y N -2.606 117.747 120.300 0.089 0.000 2.458 351 Y HA 0.234 4.784 4.550 0.000 0.000 0.256 351 Y C 0.968 176.925 175.900 0.094 0.000 1.159 351 Y CA -0.398 57.770 58.100 0.114 0.000 1.261 351 Y CB 0.654 39.218 38.460 0.174 0.000 1.119 351 Y HN 0.174 nan 8.280 nan 0.000 0.524 352 R N 1.587 122.212 120.500 0.208 0.000 3.261 352 R HA -0.182 4.158 4.340 -0.000 0.000 0.257 352 R C -1.272 175.098 176.300 0.116 0.000 1.014 352 R CA 0.516 56.691 56.100 0.126 0.000 0.681 352 R CB -2.066 28.291 30.300 0.095 0.000 1.155 352 R HN 0.609 nan 8.270 nan 0.000 0.424 353 M N -1.747 117.932 119.600 0.131 0.000 2.658 353 M HA 0.737 5.217 4.480 -0.000 0.000 0.295 353 M C -2.070 174.240 176.300 0.017 0.000 1.248 353 M CA -2.376 52.964 55.300 0.066 0.000 0.843 353 M CB 1.739 34.389 32.600 0.082 0.000 1.749 353 M HN -0.214 nan 8.290 nan 0.000 0.464 354 P HA 0.453 nan 4.420 nan 0.000 0.338 354 P C -0.659 176.596 177.300 -0.074 0.000 1.428 354 P CA -0.206 62.852 63.100 -0.071 0.000 0.867 354 P CB 0.366 32.014 31.700 -0.086 0.000 2.125 355 S N 0.000 115.659 115.700 -0.069 0.000 2.498 355 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 355 S CA 0.000 58.205 58.200 0.008 0.000 1.107 355 S CB 0.000 63.242 63.200 0.071 0.000 0.593 355 S HN 0.000 nan 8.310 nan 0.000 0.517