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 3kof_1_A DATA FIRST_RESID 2 DATA SEQUENCE TDKLTSLRQY TTVVADTGDI AAMKLYQPQD ATTNPSLILN AAQIPEYRKL DATA SEQUENCE IDDAVAWAKQ QSNDRAQQIV DATDKLAVNI GLEILKLVPG RISTEVDARL DATA SEQUENCE SYDTEASIAK AKRLIKLYND AGISNDRILI KLASTWQGIR AAEQLEKEGI DATA SEQUENCE NCNLTLLFSF AQARACAEAG VFLISPYVGE ILDWYKANTD KKEYAPAEDP DATA SEQUENCE GVVSVSEIYQ YYKEHGYETV VMGASFRNIG EILELAGCDR LTIAPTLLKE DATA SEQUENCE LAESEGAIER KLSYTGEVKA RPARITESEF LWQHNQDPMA VDKLAEGIRK DATA SEQUENCE FAIDQEKLEK MIGDLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.701 174.700 0.001 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 2 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 3 D N -0.309 120.090 120.400 -0.000 0.000 2.490 3 D HA 0.542 5.181 4.640 -0.000 0.000 0.232 3 D C 0.647 176.946 176.300 -0.000 0.000 1.053 3 D CA -0.824 53.178 54.000 0.003 0.000 0.914 3 D CB 1.476 42.281 40.800 0.009 0.000 1.431 3 D HN 0.446 nan 8.370 nan 0.000 0.483 4 K N -0.146 120.254 120.400 -0.001 0.000 2.211 4 K HA -0.030 4.289 4.320 -0.000 0.000 0.203 4 K C 1.556 178.147 176.600 -0.014 0.000 1.050 4 K CA 0.403 56.688 56.287 -0.004 0.000 0.945 4 K CB -0.143 32.352 32.500 -0.009 0.000 0.732 4 K HN 0.371 nan 8.250 nan 0.000 0.451 5 L N 1.249 122.463 121.223 -0.015 0.000 2.005 5 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 5 L C 1.953 178.809 176.870 -0.022 0.000 1.072 5 L CA 1.977 56.805 54.840 -0.021 0.000 0.744 5 L CB -0.914 41.145 42.059 0.000 0.000 0.895 5 L HN 0.041 nan 8.230 nan 0.000 0.433 6 T N -1.250 113.294 114.554 -0.017 0.000 2.720 6 T HA -0.212 4.137 4.350 -0.000 0.000 0.268 6 T C 2.088 176.745 174.700 -0.072 0.000 1.037 6 T CA 1.714 63.794 62.100 -0.034 0.000 1.144 6 T CB -0.475 68.378 68.868 -0.025 0.000 0.864 6 T HN 0.451 nan 8.240 nan 0.000 0.444 7 S N 0.701 116.365 115.700 -0.060 0.000 2.368 7 S HA -0.072 4.398 4.470 -0.000 0.000 0.225 7 S C 1.996 176.508 174.600 -0.146 0.000 1.030 7 S CA 0.838 58.983 58.200 -0.091 0.000 0.999 7 S CB -0.491 62.708 63.200 -0.002 0.000 0.844 7 S HN 0.320 nan 8.310 nan 0.000 0.459 8 L N 2.143 123.343 121.223 -0.038 0.000 2.042 8 L HA -0.005 4.335 4.340 -0.000 0.000 0.210 8 L C 2.295 179.129 176.870 -0.060 0.000 1.076 8 L CA 1.838 56.689 54.840 0.018 0.000 0.749 8 L CB -0.707 41.352 42.059 -0.000 0.000 0.893 8 L HN 0.241 nan 8.230 nan 0.000 0.432 9 R N -0.905 119.538 120.500 -0.096 0.000 2.241 9 R HA -0.156 4.184 4.340 -0.000 0.000 0.224 9 R C 2.127 178.336 176.300 -0.152 0.000 1.101 9 R CA 1.216 57.263 56.100 -0.089 0.000 0.995 9 R CB -0.293 29.969 30.300 -0.063 0.000 0.870 9 R HN 0.609 nan 8.270 nan 0.000 0.463 10 Q N -0.958 118.641 119.800 -0.335 0.000 2.226 10 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 10 Q C 0.762 176.544 176.000 -0.363 0.000 0.975 10 Q CA 1.383 56.909 55.803 -0.462 0.000 0.866 10 Q CB 0.139 28.360 28.738 -0.861 0.000 0.915 10 Q HN 0.475 nan 8.270 nan 0.000 0.440 11 Y N -1.431 118.869 120.300 -0.001 0.000 2.581 11 Y HA 0.269 4.819 4.550 -0.000 0.000 0.271 11 Y C 0.588 176.493 175.900 0.009 0.000 1.100 11 Y CA 0.054 58.156 58.100 0.002 0.000 1.281 11 Y CB 0.776 39.227 38.460 -0.014 0.000 1.237 11 Y HN -0.230 nan 8.280 nan 0.000 0.514 12 T N 0.266 114.896 114.554 0.128 0.000 2.886 12 T HA 0.332 4.681 4.350 -0.000 0.000 0.292 12 T C -0.421 174.306 174.700 0.046 0.000 1.012 12 T CA -0.716 61.435 62.100 0.085 0.000 0.982 12 T CB 1.823 70.732 68.868 0.069 0.000 1.018 12 T HN -0.198 nan 8.240 nan 0.000 0.451 13 T N 2.848 117.432 114.554 0.051 0.000 2.779 13 T HA 0.315 4.665 4.350 -0.000 0.000 0.296 13 T C 0.319 175.038 174.700 0.032 0.000 0.938 13 T CA -0.294 61.830 62.100 0.040 0.000 1.119 13 T CB 0.218 69.118 68.868 0.053 0.000 0.891 13 T HN 0.310 nan 8.240 nan 0.000 0.526 14 V N 5.183 125.108 119.914 0.018 0.000 2.465 14 V HA 0.401 4.521 4.120 -0.000 0.000 0.279 14 V C 0.162 176.267 176.094 0.018 0.000 1.045 14 V CA -0.474 61.829 62.300 0.006 0.000 0.938 14 V CB 1.413 33.230 31.823 -0.011 0.000 0.986 14 V HN 0.645 nan 8.190 nan 0.000 0.467 15 V N 3.722 123.646 119.914 0.017 0.000 2.656 15 V HA 0.754 4.874 4.120 -0.000 0.000 0.307 15 V C 0.176 176.280 176.094 0.018 0.000 1.051 15 V CA -0.732 61.586 62.300 0.029 0.000 0.893 15 V CB 2.019 33.868 31.823 0.043 0.000 0.999 15 V HN 0.964 nan 8.190 nan 0.000 0.426 16 A N 2.166 125.001 122.820 0.026 0.000 2.274 16 A HA 0.621 4.941 4.320 -0.000 0.000 0.309 16 A C -0.386 177.216 177.584 0.030 0.000 1.226 16 A CA -0.264 51.785 52.037 0.019 0.000 0.853 16 A CB 0.489 19.521 19.000 0.053 0.000 1.146 16 A HN 0.798 nan 8.150 nan 0.000 0.518 17 D N 1.788 122.201 120.400 0.023 0.000 2.499 17 D HA 0.499 5.139 4.640 -0.000 0.000 0.225 17 D C -0.352 175.968 176.300 0.034 0.000 1.124 17 D CA 0.613 54.632 54.000 0.031 0.000 0.938 17 D CB 0.294 41.113 40.800 0.031 0.000 1.014 17 D HN 0.508 nan 8.370 nan 0.000 0.517 18 T N 0.275 114.854 114.554 0.042 0.000 2.907 18 T HA 0.464 4.813 4.350 -0.000 0.000 0.344 18 T C 0.619 175.354 174.700 0.058 0.000 1.675 18 T CA -0.292 61.836 62.100 0.046 0.000 1.076 18 T CB 0.773 69.671 68.868 0.050 0.000 1.483 18 T HN 0.081 nan 8.240 nan 0.000 0.487 19 G N 1.156 109.990 108.800 0.056 0.000 3.042 19 G HA2 0.186 4.145 3.960 -0.000 0.000 0.212 19 G HA3 0.186 4.145 3.960 -0.000 0.000 0.212 19 G C 0.151 175.138 174.900 0.145 0.000 1.166 19 G CA -0.039 45.121 45.100 0.099 0.000 0.767 19 G HN 0.656 nan 8.290 nan 0.000 0.546 20 D N 1.327 121.778 120.400 0.085 0.000 2.352 20 D HA 0.067 4.707 4.640 -0.000 0.000 0.245 20 D C 2.033 178.429 176.300 0.160 0.000 1.224 20 D CA -0.686 53.367 54.000 0.089 0.000 0.879 20 D CB 0.464 41.278 40.800 0.024 0.000 1.057 20 D HN 0.253 nan 8.370 nan 0.000 0.491 21 I N 2.034 122.758 120.570 0.256 0.000 2.454 21 I HA -0.198 3.972 4.170 -0.000 0.000 0.254 21 I C 1.688 177.871 176.117 0.110 0.000 1.156 21 I CA 1.090 62.487 61.300 0.162 0.000 1.433 21 I CB -0.072 38.004 38.000 0.126 0.000 1.082 21 I HN 0.289 nan 8.210 nan 0.000 0.432 22 A N 1.666 124.553 122.820 0.111 0.000 1.948 22 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 22 A C 2.555 180.167 177.584 0.048 0.000 1.177 22 A CA 2.151 54.225 52.037 0.062 0.000 0.636 22 A CB -1.019 18.012 19.000 0.053 0.000 0.815 22 A HN 0.668 nan 8.150 nan 0.000 0.449 23 A N -1.195 121.684 122.820 0.098 0.000 1.968 23 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 23 A C 2.095 179.779 177.584 0.167 0.000 1.169 23 A CA 1.734 53.876 52.037 0.176 0.000 0.638 23 A CB -0.408 18.734 19.000 0.238 0.000 0.812 23 A HN 0.432 nan 8.150 nan 0.000 0.446 24 M N 0.067 119.734 119.600 0.113 0.000 2.132 24 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 24 M C 1.816 178.143 176.300 0.045 0.000 1.065 24 M CA 1.542 56.896 55.300 0.090 0.000 1.122 24 M CB -1.295 31.346 32.600 0.068 0.000 1.365 24 M HN 0.386 nan 8.290 nan 0.000 0.411 25 K N 0.011 120.419 120.400 0.013 0.000 2.057 25 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 25 K C 2.008 178.557 176.600 -0.086 0.000 1.050 25 K CA 0.917 57.189 56.287 -0.025 0.000 0.935 25 K CB -0.401 32.085 32.500 -0.025 0.000 0.715 25 K HN 0.086 nan 8.250 nan 0.000 0.439 26 L N -0.046 121.076 121.223 -0.168 0.000 2.027 26 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 26 L C 1.537 178.108 176.870 -0.499 0.000 1.074 26 L CA 1.866 56.459 54.840 -0.412 0.000 0.745 26 L CB -0.322 41.348 42.059 -0.648 0.000 0.898 26 L HN 0.158 nan 8.230 nan 0.000 0.433 27 Y N -0.875 119.428 120.300 0.006 0.000 2.481 27 Y HA 0.261 4.811 4.550 -0.000 0.000 0.258 27 Y C 0.939 176.839 175.900 0.000 0.000 1.103 27 Y CA -0.285 57.816 58.100 0.001 0.000 1.287 27 Y CB -0.241 38.220 38.460 0.002 0.000 1.108 27 Y HN 0.215 nan 8.280 nan 0.000 0.529 28 Q N 0.752 120.614 119.800 0.103 0.000 2.452 28 Q HA -0.178 4.162 4.340 -0.000 0.000 0.318 28 Q C -2.455 173.588 176.000 0.071 0.000 1.386 28 Q CA -0.160 55.681 55.803 0.063 0.000 0.872 28 Q CB -1.354 27.403 28.738 0.032 0.000 1.151 28 Q HN 0.304 nan 8.270 nan 0.000 0.417 29 P HA -0.066 nan 4.420 nan 0.000 0.272 29 P C 0.341 177.666 177.300 0.042 0.000 1.240 29 P CA 0.020 63.157 63.100 0.062 0.000 0.791 29 P CB 0.895 32.633 31.700 0.064 0.000 0.978 30 Q N 0.609 120.430 119.800 0.035 0.000 2.049 30 Q HA -0.044 4.296 4.340 -0.000 0.000 0.198 30 Q C 0.021 176.038 176.000 0.028 0.000 0.971 30 Q CA 1.845 57.666 55.803 0.030 0.000 0.833 30 Q CB -0.145 28.613 28.738 0.033 0.000 0.896 30 Q HN 0.450 nan 8.270 nan 0.000 0.434 31 D N -1.373 119.047 120.400 0.033 0.000 2.497 31 D HA 0.686 5.325 4.640 -0.000 0.000 0.243 31 D C -1.293 175.025 176.300 0.031 0.000 1.039 31 D CA -0.260 53.756 54.000 0.027 0.000 1.052 31 D CB 1.597 42.419 40.800 0.037 0.000 1.344 31 D HN 0.200 nan 8.370 nan 0.000 0.553 32 A N -0.066 122.769 122.820 0.025 0.000 2.475 32 A HA 0.707 5.027 4.320 -0.000 0.000 0.301 32 A C -0.583 177.017 177.584 0.027 0.000 1.059 32 A CA -0.661 51.395 52.037 0.032 0.000 0.710 32 A CB 1.523 20.546 19.000 0.038 0.000 1.288 32 A HN 0.483 nan 8.150 nan 0.000 0.408 33 T N -0.569 114.004 114.554 0.032 0.000 2.829 33 T HA 0.773 5.123 4.350 -0.000 0.000 0.280 33 T C 0.036 174.752 174.700 0.026 0.000 0.999 33 T CA -0.018 62.098 62.100 0.027 0.000 0.983 33 T CB 1.321 70.208 68.868 0.032 0.000 0.968 33 T HN 1.348 nan 8.240 nan 0.000 0.446 34 T N 0.195 114.758 114.554 0.015 0.000 2.940 34 T HA 0.825 5.174 4.350 -0.000 0.000 0.288 34 T C -0.598 174.074 174.700 -0.047 0.000 1.045 34 T CA -0.899 61.202 62.100 0.000 0.000 1.018 34 T CB 1.557 70.431 68.868 0.011 0.000 1.151 34 T HN 0.981 nan 8.240 nan 0.000 0.529 35 N N -1.238 117.401 118.700 -0.102 0.000 2.934 35 N HA 0.505 5.245 4.740 -0.000 0.000 0.253 35 N C -2.853 172.457 175.510 -0.334 0.000 1.466 35 N CA -1.975 50.894 53.050 -0.301 0.000 0.858 35 N CB 0.698 38.987 38.487 -0.331 0.000 1.459 35 N HN 0.223 nan 8.380 nan 0.000 0.532 36 P HA -0.079 nan 4.420 nan 0.000 0.220 36 P C 1.060 178.310 177.300 -0.083 0.000 1.148 36 P CA 1.201 64.132 63.100 -0.280 0.000 0.803 36 P CB 0.224 31.747 31.700 -0.296 0.000 0.782 37 S N -0.895 114.803 115.700 -0.005 0.000 2.368 37 S HA -0.079 4.391 4.470 -0.000 0.000 0.224 37 S C 1.747 176.383 174.600 0.061 0.000 1.029 37 S CA 0.977 59.254 58.200 0.129 0.000 0.988 37 S CB -0.951 62.422 63.200 0.287 0.000 0.838 37 S HN -0.008 nan 8.310 nan 0.000 0.462 38 L N 1.134 122.376 121.223 0.032 0.000 2.141 38 L HA -0.027 4.313 4.340 -0.000 0.000 0.209 38 L C 2.268 179.144 176.870 0.010 0.000 1.094 38 L CA 0.515 55.368 54.840 0.021 0.000 0.763 38 L CB -0.440 41.632 42.059 0.022 0.000 0.908 38 L HN 0.347 nan 8.230 nan 0.000 0.437 39 I N -0.312 120.257 120.570 -0.001 0.000 2.252 39 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 39 I C 2.473 178.601 176.117 0.019 0.000 1.102 39 I CA 1.344 62.652 61.300 0.014 0.000 1.385 39 I CB -0.822 37.174 38.000 -0.006 0.000 1.064 39 I HN 0.255 nan 8.210 nan 0.000 0.414 40 L N 1.516 122.748 121.223 0.016 0.000 2.027 40 L HA -0.169 4.171 4.340 -0.000 0.000 0.206 40 L C 2.135 179.011 176.870 0.010 0.000 1.074 40 L CA 1.847 56.700 54.840 0.022 0.000 0.745 40 L CB -0.836 41.245 42.059 0.036 0.000 0.898 40 L HN 0.167 nan 8.230 nan 0.000 0.433 41 N N 0.404 119.107 118.700 0.004 0.000 2.069 41 N HA -0.163 4.577 4.740 -0.000 0.000 0.191 41 N C 1.848 177.314 175.510 -0.074 0.000 1.031 41 N CA 1.773 54.810 53.050 -0.021 0.000 0.852 41 N CB -0.724 37.756 38.487 -0.012 0.000 1.018 41 N HN 0.533 nan 8.380 nan 0.000 0.423 42 A N 0.815 123.584 122.820 -0.084 0.000 1.933 42 A HA 0.079 4.398 4.320 -0.000 0.000 0.218 42 A C 2.277 179.775 177.584 -0.145 0.000 1.175 42 A CA 1.783 53.692 52.037 -0.214 0.000 0.628 42 A CB -0.884 18.071 19.000 -0.076 0.000 0.814 42 A HN 0.311 nan 8.150 nan 0.000 0.444 43 A N -0.859 121.968 122.820 0.012 0.000 2.076 43 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 43 A C 1.946 179.548 177.584 0.029 0.000 1.160 43 A CA 1.609 53.685 52.037 0.065 0.000 0.653 43 A CB -0.414 18.619 19.000 0.055 0.000 0.801 43 A HN 0.681 nan 8.150 nan 0.000 0.455 44 Q N -0.958 118.830 119.800 -0.020 0.000 2.319 44 Q HA 0.297 4.637 4.340 -0.000 0.000 0.202 44 Q C -0.417 175.560 176.000 -0.038 0.000 0.896 44 Q CA -0.252 55.541 55.803 -0.016 0.000 0.942 44 Q CB 0.296 29.025 28.738 -0.014 0.000 1.083 44 Q HN 0.648 nan 8.270 nan 0.000 0.510 45 I N 2.291 122.802 120.570 -0.099 0.000 2.452 45 I HA 0.008 4.178 4.170 -0.000 0.000 0.287 45 I C -1.587 174.528 176.117 -0.003 0.000 1.079 45 I CA -1.688 59.545 61.300 -0.112 0.000 1.387 45 I CB 0.982 38.787 38.000 -0.324 0.000 1.404 45 I HN -0.087 nan 8.210 nan 0.000 0.522 46 P HA -0.222 nan 4.420 nan 0.000 0.216 46 P C 1.154 178.508 177.300 0.090 0.000 1.154 46 P CA 1.342 64.471 63.100 0.048 0.000 0.865 46 P CB 0.133 31.851 31.700 0.031 0.000 0.789 47 E N -2.230 118.039 120.200 0.116 0.000 2.333 47 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 47 E C 0.982 177.746 176.600 0.274 0.000 1.007 47 E CA 0.776 57.279 56.400 0.173 0.000 0.845 47 E CB -0.263 29.548 29.700 0.185 0.000 0.766 47 E HN 0.389 nan 8.360 nan 0.000 0.507 48 Y N -0.300 120.004 120.300 0.006 0.000 2.466 48 Y HA 0.053 4.603 4.550 -0.000 0.000 0.272 48 Y C 1.938 177.840 175.900 0.003 0.000 1.169 48 Y CA -0.024 58.078 58.100 0.003 0.000 1.285 48 Y CB 0.012 38.474 38.460 0.004 0.000 1.078 48 Y HN -0.100 nan 8.280 nan 0.000 0.523 49 R N 2.090 122.672 120.500 0.137 0.000 2.105 49 R HA -0.205 4.135 4.340 -0.000 0.000 0.239 49 R C 2.075 178.400 176.300 0.043 0.000 1.135 49 R CA 2.037 58.183 56.100 0.078 0.000 0.967 49 R CB -0.367 29.968 30.300 0.058 0.000 0.861 49 R HN 0.492 nan 8.270 nan 0.000 0.442 50 K N -0.066 120.347 120.400 0.022 0.000 2.074 50 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 50 K C 1.995 178.581 176.600 -0.023 0.000 1.048 50 K CA 2.058 58.341 56.287 -0.007 0.000 0.926 50 K CB -0.683 31.801 32.500 -0.027 0.000 0.713 50 K HN 0.249 nan 8.250 nan 0.000 0.444 51 L N 0.861 122.055 121.223 -0.048 0.000 2.093 51 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 51 L C 2.671 179.529 176.870 -0.021 0.000 1.085 51 L CA 0.933 55.731 54.840 -0.070 0.000 0.755 51 L CB -0.441 41.537 42.059 -0.135 0.000 0.904 51 L HN 0.189 nan 8.230 nan 0.000 0.435 52 I N -0.051 120.530 120.570 0.018 0.000 2.142 52 I HA -0.285 3.885 4.170 -0.000 0.000 0.240 52 I C 2.158 178.295 176.117 0.033 0.000 1.078 52 I CA 1.291 62.611 61.300 0.033 0.000 1.343 52 I CB -0.459 37.571 38.000 0.049 0.000 1.046 52 I HN 0.267 nan 8.210 nan 0.000 0.405 53 D N 0.987 121.405 120.400 0.030 0.000 2.117 53 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 53 D C 1.768 178.092 176.300 0.040 0.000 0.987 53 D CA 1.293 55.312 54.000 0.033 0.000 0.829 53 D CB -0.441 40.375 40.800 0.026 0.000 0.961 53 D HN 0.296 nan 8.370 nan 0.000 0.460 54 D N 0.701 121.117 120.400 0.027 0.000 2.104 54 D HA -0.126 4.514 4.640 -0.000 0.000 0.194 54 D C 2.061 178.409 176.300 0.080 0.000 0.994 54 D CA 1.448 55.471 54.000 0.037 0.000 0.830 54 D CB -0.445 40.349 40.800 -0.009 0.000 0.959 54 D HN 0.146 nan 8.370 nan 0.000 0.452 55 A N 0.660 123.507 122.820 0.046 0.000 1.883 55 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 55 A C 2.583 180.275 177.584 0.181 0.000 1.186 55 A CA 1.693 53.778 52.037 0.079 0.000 0.624 55 A CB -0.893 18.119 19.000 0.020 0.000 0.822 55 A HN 0.162 nan 8.150 nan 0.000 0.444 56 V N -0.285 119.698 119.914 0.115 0.000 2.307 56 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 56 V C 3.087 179.240 176.094 0.098 0.000 1.045 56 V CA 1.950 64.309 62.300 0.099 0.000 1.024 56 V CB -1.288 30.570 31.823 0.060 0.000 0.651 56 V HN 0.641 nan 8.190 nan 0.000 0.449 57 A N -0.917 121.959 122.820 0.094 0.000 1.917 57 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 57 A C 1.980 179.624 177.584 0.100 0.000 1.182 57 A CA 2.302 54.384 52.037 0.076 0.000 0.633 57 A CB -1.050 17.992 19.000 0.071 0.000 0.819 57 A HN 0.756 nan 8.150 nan 0.000 0.448 58 W N 0.507 121.794 121.300 -0.021 0.000 2.358 58 W HA -0.117 4.543 4.660 -0.000 0.000 0.303 58 W C 2.471 178.976 176.519 -0.023 0.000 1.208 58 W CA 2.301 59.631 57.345 -0.025 0.000 1.274 58 W CB -0.207 29.233 29.460 -0.034 0.000 1.138 58 W HN 0.371 nan 8.180 nan 0.000 0.515 59 A N 0.666 123.578 122.820 0.153 0.000 1.883 59 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 59 A C 1.989 179.470 177.584 -0.173 0.000 1.186 59 A CA 2.033 54.047 52.037 -0.038 0.000 0.624 59 A CB -0.835 18.233 19.000 0.113 0.000 0.822 59 A HN 0.345 nan 8.150 nan 0.000 0.444 60 K N -0.377 119.969 120.400 -0.090 0.000 2.211 60 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 60 K C 1.262 177.776 176.600 -0.144 0.000 1.047 60 K CA 1.238 57.470 56.287 -0.091 0.000 0.935 60 K CB -0.128 32.347 32.500 -0.042 0.000 0.728 60 K HN 0.588 nan 8.250 nan 0.000 0.452 61 Q N 0.121 119.790 119.800 -0.217 0.000 2.225 61 Q HA 0.011 4.351 4.340 -0.000 0.000 0.222 61 Q C 0.818 176.599 176.000 -0.365 0.000 0.887 61 Q CA 0.170 55.823 55.803 -0.249 0.000 0.958 61 Q CB 0.661 29.265 28.738 -0.225 0.000 1.058 61 Q HN 0.272 nan 8.270 nan 0.000 0.459 62 Q N -0.820 118.749 119.800 -0.385 0.000 2.619 62 Q HA 0.121 4.461 4.340 -0.000 0.000 0.230 62 Q C 1.005 176.881 176.000 -0.207 0.000 0.871 62 Q CA 0.652 56.236 55.803 -0.365 0.000 0.934 62 Q CB 0.660 29.092 28.738 -0.509 0.000 1.183 62 Q HN 0.197 nan 8.270 nan 0.000 0.631 63 S N -0.058 115.542 115.700 -0.167 0.000 2.627 63 S HA 0.477 4.947 4.470 -0.000 0.000 0.283 63 S C -0.108 174.444 174.600 -0.080 0.000 1.127 63 S CA -0.736 57.402 58.200 -0.103 0.000 0.863 63 S CB 1.344 64.497 63.200 -0.079 0.000 1.121 63 S HN 0.040 nan 8.310 nan 0.000 0.479 64 N N 0.871 119.537 118.700 -0.057 0.000 2.235 64 N HA 0.169 4.909 4.740 -0.000 0.000 0.209 64 N C -1.004 174.487 175.510 -0.031 0.000 1.122 64 N CA 0.126 53.151 53.050 -0.042 0.000 0.845 64 N CB 0.087 38.553 38.487 -0.036 0.000 1.004 64 N HN 0.771 nan 8.380 nan 0.000 0.499 65 D N 0.296 120.678 120.400 -0.031 0.000 2.233 65 D HA 0.159 4.799 4.640 -0.000 0.000 0.240 65 D C 1.309 177.600 176.300 -0.016 0.000 1.074 65 D CA -0.562 53.426 54.000 -0.020 0.000 0.838 65 D CB 1.586 42.375 40.800 -0.018 0.000 1.124 65 D HN -0.113 nan 8.370 nan 0.000 0.475 66 R N 3.432 123.927 120.500 -0.009 0.000 2.073 66 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 66 R C 1.735 178.037 176.300 0.003 0.000 1.134 66 R CA 1.762 57.860 56.100 -0.003 0.000 0.952 66 R CB -0.246 30.054 30.300 0.000 0.000 0.850 66 R HN 0.541 nan 8.270 nan 0.000 0.433 67 A N 0.522 123.344 122.820 0.004 0.000 1.908 67 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 67 A C 2.090 179.681 177.584 0.010 0.000 1.181 67 A CA 1.725 53.767 52.037 0.009 0.000 0.627 67 A CB -0.624 18.382 19.000 0.009 0.000 0.818 67 A HN 0.528 nan 8.150 nan 0.000 0.445 68 Q N -0.231 119.571 119.800 0.003 0.000 2.119 68 Q HA -0.166 4.174 4.340 -0.000 0.000 0.201 68 Q C 2.069 178.073 176.000 0.006 0.000 0.972 68 Q CA 2.109 57.913 55.803 0.002 0.000 0.847 68 Q CB -0.404 28.327 28.738 -0.013 0.000 0.903 68 Q HN 0.749 nan 8.270 nan 0.000 0.433 69 Q N -0.171 119.628 119.800 -0.001 0.000 2.084 69 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 69 Q C 2.094 178.115 176.000 0.034 0.000 0.978 69 Q CA 1.627 57.434 55.803 0.005 0.000 0.844 69 Q CB -0.181 28.554 28.738 -0.005 0.000 0.898 69 Q HN 0.466 nan 8.270 nan 0.000 0.426 70 I N 0.216 120.803 120.570 0.029 0.000 2.194 70 I HA -0.298 3.872 4.170 -0.000 0.000 0.246 70 I C 2.212 178.357 176.117 0.046 0.000 1.093 70 I CA 1.183 62.505 61.300 0.036 0.000 1.355 70 I CB -0.539 37.477 38.000 0.028 0.000 1.046 70 I HN 0.113 nan 8.210 nan 0.000 0.413 71 V N 0.744 120.685 119.914 0.045 0.000 2.244 71 V HA -0.267 3.853 4.120 -0.000 0.000 0.244 71 V C 2.202 178.345 176.094 0.082 0.000 1.042 71 V CA 1.971 64.302 62.300 0.052 0.000 1.006 71 V CB -0.646 31.203 31.823 0.043 0.000 0.641 71 V HN 0.358 nan 8.190 nan 0.000 0.446 72 D N 0.441 120.909 120.400 0.113 0.000 2.133 72 D HA -0.175 4.465 4.640 -0.000 0.000 0.195 72 D C 2.177 178.648 176.300 0.284 0.000 0.997 72 D CA 1.839 55.983 54.000 0.241 0.000 0.840 72 D CB -0.240 40.675 40.800 0.192 0.000 0.947 72 D HN 0.450 nan 8.370 nan 0.000 0.452 73 A N 0.519 123.450 122.820 0.184 0.000 1.897 73 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 73 A C 2.377 180.005 177.584 0.074 0.000 1.181 73 A CA 2.465 54.593 52.037 0.151 0.000 0.620 73 A CB -0.895 18.168 19.000 0.105 0.000 0.821 73 A HN 0.396 nan 8.150 nan 0.000 0.443 74 T N -2.084 112.503 114.554 0.055 0.000 2.777 74 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 74 T C 1.402 176.098 174.700 -0.006 0.000 1.040 74 T CA 1.573 63.687 62.100 0.023 0.000 1.141 74 T CB -0.525 68.358 68.868 0.025 0.000 0.868 74 T HN 0.315 nan 8.240 nan 0.000 0.444 75 D N 1.377 121.777 120.400 0.000 0.000 2.104 75 D HA -0.054 4.586 4.640 -0.000 0.000 0.194 75 D C 2.131 178.345 176.300 -0.144 0.000 0.994 75 D CA 1.301 55.271 54.000 -0.051 0.000 0.830 75 D CB -0.325 40.463 40.800 -0.019 0.000 0.959 75 D HN 0.370 nan 8.370 nan 0.000 0.452 76 K N 0.394 120.700 120.400 -0.157 0.000 2.148 76 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 76 K C 1.890 178.344 176.600 -0.242 0.000 1.050 76 K CA 0.332 56.417 56.287 -0.337 0.000 0.942 76 K CB -0.486 31.772 32.500 -0.403 0.000 0.724 76 K HN 0.042 nan 8.250 nan 0.000 0.446 77 L N 0.386 121.539 121.223 -0.117 0.000 2.017 77 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 77 L C 2.038 178.857 176.870 -0.085 0.000 1.073 77 L CA 2.273 57.068 54.840 -0.077 0.000 0.745 77 L CB -1.136 40.914 42.059 -0.016 0.000 0.894 77 L HN 0.190 nan 8.230 nan 0.000 0.432 78 A N -1.216 121.553 122.820 -0.085 0.000 1.933 78 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 78 A C 2.259 179.774 177.584 -0.115 0.000 1.175 78 A CA 1.937 53.934 52.037 -0.068 0.000 0.628 78 A CB -1.043 17.924 19.000 -0.056 0.000 0.814 78 A HN 0.333 nan 8.150 nan 0.000 0.444 79 V N 0.751 120.505 119.914 -0.267 0.000 2.379 79 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 79 V C 2.257 178.150 176.094 -0.335 0.000 1.044 79 V CA 2.000 63.984 62.300 -0.527 0.000 1.036 79 V CB -0.969 30.349 31.823 -0.842 0.000 0.664 79 V HN 0.529 nan 8.190 nan 0.000 0.453 80 N N 0.429 118.971 118.700 -0.262 0.000 2.104 80 N HA -0.118 4.622 4.740 -0.000 0.000 0.190 80 N C 1.722 177.158 175.510 -0.124 0.000 1.024 80 N CA 1.603 54.540 53.050 -0.188 0.000 0.853 80 N CB -0.381 38.002 38.487 -0.173 0.000 1.008 80 N HN 0.438 nan 8.380 nan 0.000 0.424 81 I N 0.293 120.814 120.570 -0.081 0.000 2.226 81 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 81 I C 2.393 178.521 176.117 0.018 0.000 1.100 81 I CA 1.310 62.595 61.300 -0.026 0.000 1.374 81 I CB -0.692 37.349 38.000 0.068 0.000 1.057 81 I HN 0.157 nan 8.210 nan 0.000 0.413 82 G N 1.178 110.016 108.800 0.064 0.000 2.440 82 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 82 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 82 G C 1.711 176.696 174.900 0.142 0.000 1.154 82 G CA 0.556 45.752 45.100 0.161 0.000 0.767 82 G HN 0.273 nan 8.290 nan 0.000 0.552 83 L N 0.165 121.455 121.223 0.112 0.000 2.046 83 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 83 L C 2.940 179.812 176.870 0.003 0.000 1.077 83 L CA 1.045 55.922 54.840 0.061 0.000 0.747 83 L CB -0.351 41.704 42.059 -0.006 0.000 0.896 83 L HN 0.127 nan 8.230 nan 0.000 0.432 84 E N 0.352 120.531 120.200 -0.034 0.000 2.077 84 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 84 E C 2.268 178.858 176.600 -0.017 0.000 0.989 84 E CA 1.235 57.602 56.400 -0.056 0.000 0.800 84 E CB -0.205 29.416 29.700 -0.132 0.000 0.746 84 E HN 0.534 nan 8.360 nan 0.000 0.452 85 I N 0.738 121.313 120.570 0.009 0.000 2.315 85 I HA -0.232 3.937 4.170 -0.000 0.000 0.248 85 I C 2.392 178.518 176.117 0.015 0.000 1.117 85 I CA 0.705 62.021 61.300 0.027 0.000 1.404 85 I CB -0.202 37.825 38.000 0.046 0.000 1.071 85 I HN 0.031 nan 8.210 nan 0.000 0.419 86 L N 0.507 121.736 121.223 0.010 0.000 2.201 86 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 86 L C 2.365 179.231 176.870 -0.006 0.000 1.105 86 L CA 1.263 56.100 54.840 -0.006 0.000 0.775 86 L CB -0.435 41.616 42.059 -0.013 0.000 0.913 86 L HN 0.211 nan 8.230 nan 0.000 0.440 87 K N -0.003 120.394 120.400 -0.005 0.000 2.280 87 K HA -0.094 4.226 4.320 -0.000 0.000 0.202 87 K C 1.519 178.117 176.600 -0.004 0.000 1.047 87 K CA 0.960 57.242 56.287 -0.008 0.000 0.942 87 K CB 0.076 32.567 32.500 -0.014 0.000 0.739 87 K HN 0.323 nan 8.250 nan 0.000 0.457 88 L N 0.210 121.434 121.223 0.002 0.000 2.858 88 L HA 0.151 4.491 4.340 -0.000 0.000 0.251 88 L C -0.207 176.671 176.870 0.013 0.000 1.149 88 L CA -0.506 54.338 54.840 0.008 0.000 0.955 88 L CB 1.157 43.225 42.059 0.015 0.000 1.289 88 L HN -0.114 nan 8.230 nan 0.000 0.542 89 V N -4.217 115.703 119.914 0.009 0.000 2.709 89 V HA 0.507 4.627 4.120 -0.000 0.000 0.308 89 V C -2.283 173.812 176.094 0.000 0.000 1.062 89 V CA -1.331 60.976 62.300 0.011 0.000 0.901 89 V CB 1.967 33.800 31.823 0.017 0.000 1.003 89 V HN -0.148 nan 8.190 nan 0.000 0.425 90 P HA 0.221 nan 4.420 nan 0.000 0.240 90 P C 0.743 178.037 177.300 -0.009 0.000 1.190 90 P CA 1.087 64.185 63.100 -0.003 0.000 0.781 90 P CB 0.588 32.290 31.700 0.003 0.000 0.931 91 G N 0.200 108.996 108.800 -0.006 0.000 3.271 91 G HA2 0.303 4.263 3.960 -0.000 0.000 0.174 91 G HA3 0.303 4.263 3.960 -0.000 0.000 0.174 91 G C -0.085 174.793 174.900 -0.037 0.000 1.385 91 G CA -0.428 44.666 45.100 -0.010 0.000 0.979 91 G HN -0.095 nan 8.290 nan 0.000 0.610 92 R N -0.539 119.942 120.500 -0.033 0.000 2.500 92 R HA 0.469 4.808 4.340 -0.000 0.000 0.275 92 R C -1.104 175.158 176.300 -0.063 0.000 1.051 92 R CA -0.583 55.474 56.100 -0.072 0.000 1.088 92 R CB 1.642 31.910 30.300 -0.054 0.000 1.063 92 R HN 0.324 nan 8.270 nan 0.000 0.511 93 I N 0.132 120.636 120.570 -0.111 0.000 2.404 93 I HA 0.181 4.351 4.170 -0.000 0.000 0.293 93 I C -0.580 175.485 176.117 -0.087 0.000 0.992 93 I CA 0.032 61.284 61.300 -0.081 0.000 1.149 93 I CB 1.748 39.695 38.000 -0.089 0.000 1.315 93 I HN 0.385 nan 8.210 nan 0.000 0.446 94 S N 4.868 120.550 115.700 -0.030 0.000 2.438 94 S HA 0.579 5.049 4.470 -0.000 0.000 0.293 94 S C -0.395 174.207 174.600 0.003 0.000 1.141 94 S CA -0.395 57.795 58.200 -0.017 0.000 1.080 94 S CB 0.632 63.836 63.200 0.006 0.000 0.978 94 S HN 0.691 nan 8.310 nan 0.000 0.479 95 T N 2.936 117.499 114.554 0.014 0.000 2.841 95 T HA 0.330 4.679 4.350 -0.000 0.000 0.285 95 T C -0.499 174.202 174.700 0.003 0.000 0.991 95 T CA -0.630 61.494 62.100 0.040 0.000 0.966 95 T CB 1.465 70.427 68.868 0.156 0.000 0.962 95 T HN 0.625 nan 8.240 nan 0.000 0.438 96 E N 2.720 122.894 120.200 -0.045 0.000 2.216 96 E HA 0.493 4.843 4.350 -0.000 0.000 0.279 96 E C 0.335 176.895 176.600 -0.066 0.000 0.997 96 E CA -0.897 55.457 56.400 -0.077 0.000 0.817 96 E CB 0.932 30.529 29.700 -0.172 0.000 1.096 96 E HN 0.535 nan 8.360 nan 0.000 0.393 97 V N 1.820 121.707 119.914 -0.045 0.000 3.096 97 V HA 0.084 4.204 4.120 -0.000 0.000 0.306 97 V C 0.473 176.548 176.094 -0.032 0.000 1.088 97 V CA -0.799 61.483 62.300 -0.030 0.000 1.129 97 V CB 1.035 32.846 31.823 -0.021 0.000 1.014 97 V HN 0.793 nan 8.190 nan 0.000 0.486 98 D N 2.603 122.995 120.400 -0.014 0.000 2.570 98 D HA 0.036 4.676 4.640 -0.000 0.000 0.243 98 D C 1.079 177.392 176.300 0.020 0.000 1.171 98 D CA 0.943 54.946 54.000 0.005 0.000 0.879 98 D CB 1.222 42.031 40.800 0.015 0.000 1.143 98 D HN 0.952 nan 8.370 nan 0.000 0.511 99 A N 5.178 128.028 122.820 0.050 0.000 2.168 99 A HA -0.122 4.197 4.320 -0.000 0.000 0.215 99 A C 2.058 179.681 177.584 0.064 0.000 1.152 99 A CA 0.684 52.769 52.037 0.079 0.000 0.716 99 A CB -0.096 19.022 19.000 0.198 0.000 0.794 99 A HN 0.673 nan 8.150 nan 0.000 0.465 100 R N -0.403 120.139 120.500 0.070 0.000 2.237 100 R HA 0.061 4.400 4.340 -0.000 0.000 0.219 100 R C 0.917 177.260 176.300 0.072 0.000 1.080 100 R CA 0.729 56.877 56.100 0.080 0.000 0.995 100 R CB -0.299 30.045 30.300 0.073 0.000 0.875 100 R HN 0.491 nan 8.270 nan 0.000 0.462 101 L N 0.073 121.319 121.223 0.038 0.000 2.612 101 L HA 0.088 4.428 4.340 -0.000 0.000 0.230 101 L C 1.419 178.281 176.870 -0.013 0.000 1.140 101 L CA 0.120 54.975 54.840 0.025 0.000 0.896 101 L CB 0.096 42.161 42.059 0.011 0.000 1.065 101 L HN 0.090 nan 8.230 nan 0.000 0.447 102 S N -0.446 115.208 115.700 -0.078 0.000 2.419 102 S HA -0.123 4.347 4.470 -0.000 0.000 0.233 102 S C 1.138 175.517 174.600 -0.368 0.000 1.016 102 S CA 1.196 59.235 58.200 -0.268 0.000 0.974 102 S CB -0.180 62.756 63.200 -0.440 0.000 0.786 102 S HN 0.453 nan 8.310 nan 0.000 0.492 103 Y N 0.833 121.153 120.300 0.034 0.000 2.571 103 Y HA 0.386 4.936 4.550 -0.000 0.000 0.275 103 Y C 0.237 176.157 175.900 0.033 0.000 1.179 103 Y CA -0.782 57.341 58.100 0.039 0.000 1.242 103 Y CB 0.295 38.782 38.460 0.046 0.000 1.126 103 Y HN 0.040 nan 8.280 nan 0.000 0.524 104 D N -0.569 119.890 120.400 0.097 0.000 2.440 104 D HA 0.162 4.802 4.640 -0.000 0.000 0.252 104 D C 0.690 177.004 176.300 0.022 0.000 1.180 104 D CA 0.011 54.052 54.000 0.069 0.000 0.894 104 D CB 1.473 42.312 40.800 0.065 0.000 1.111 104 D HN 0.045 nan 8.370 nan 0.000 0.544 105 T N 2.331 116.894 114.554 0.014 0.000 2.674 105 T HA -0.135 4.214 4.350 -0.000 0.000 0.265 105 T C 1.497 176.186 174.700 -0.018 0.000 1.039 105 T CA 0.961 63.047 62.100 -0.023 0.000 1.150 105 T CB 0.216 69.064 68.868 -0.034 0.000 0.864 105 T HN 0.379 nan 8.240 nan 0.000 0.427 106 E N 1.249 121.448 120.200 -0.003 0.000 2.051 106 E HA -0.023 4.327 4.350 -0.000 0.000 0.192 106 E C 2.542 179.142 176.600 -0.000 0.000 0.991 106 E CA 1.211 57.610 56.400 -0.002 0.000 0.799 106 E CB -0.672 29.031 29.700 0.006 0.000 0.748 106 E HN 0.497 nan 8.360 nan 0.000 0.449 107 A N 0.789 123.614 122.820 0.007 0.000 1.933 107 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 107 A C 2.495 180.080 177.584 0.001 0.000 1.175 107 A CA 1.802 53.844 52.037 0.009 0.000 0.628 107 A CB -0.431 18.580 19.000 0.019 0.000 0.814 107 A HN 0.178 nan 8.150 nan 0.000 0.444 108 S N -0.250 115.446 115.700 -0.008 0.000 2.368 108 S HA -0.062 4.408 4.470 -0.000 0.000 0.224 108 S C 1.803 176.390 174.600 -0.022 0.000 1.029 108 S CA 1.274 59.462 58.200 -0.020 0.000 0.988 108 S CB -0.454 62.724 63.200 -0.037 0.000 0.838 108 S HN 0.555 nan 8.310 nan 0.000 0.462 109 I N 1.872 122.427 120.570 -0.025 0.000 2.163 109 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 109 I C 2.731 178.841 176.117 -0.012 0.000 1.085 109 I CA 1.259 62.544 61.300 -0.024 0.000 1.347 109 I CB -0.558 37.426 38.000 -0.027 0.000 1.044 109 I HN 0.266 nan 8.210 nan 0.000 0.408 110 A N 0.694 123.511 122.820 -0.005 0.000 1.908 110 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 110 A C 2.281 179.868 177.584 0.006 0.000 1.181 110 A CA 2.177 54.215 52.037 0.002 0.000 0.627 110 A CB -0.484 18.520 19.000 0.006 0.000 0.818 110 A HN 0.275 nan 8.150 nan 0.000 0.445 111 K N 0.236 120.638 120.400 0.004 0.000 2.057 111 K HA 0.061 4.380 4.320 -0.000 0.000 0.206 111 K C 1.992 178.595 176.600 0.005 0.000 1.050 111 K CA 1.643 57.934 56.287 0.006 0.000 0.935 111 K CB -0.681 31.821 32.500 0.004 0.000 0.715 111 K HN 0.309 nan 8.250 nan 0.000 0.439 112 A N 1.044 123.864 122.820 -0.000 0.000 1.908 112 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 112 A C 1.999 179.589 177.584 0.010 0.000 1.181 112 A CA 2.003 54.041 52.037 0.002 0.000 0.627 112 A CB -0.506 18.488 19.000 -0.011 0.000 0.818 112 A HN 0.395 nan 8.150 nan 0.000 0.445 113 K N -1.067 119.336 120.400 0.006 0.000 2.097 113 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 113 K C 2.330 178.942 176.600 0.020 0.000 1.049 113 K CA 1.541 57.834 56.287 0.010 0.000 0.933 113 K CB -0.133 32.371 32.500 0.006 0.000 0.717 113 K HN 0.343 nan 8.250 nan 0.000 0.442 114 R N 1.555 122.067 120.500 0.020 0.000 2.075 114 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 114 R C 1.932 178.240 176.300 0.014 0.000 1.126 114 R CA 1.311 57.426 56.100 0.025 0.000 0.963 114 R CB -0.569 29.748 30.300 0.029 0.000 0.858 114 R HN 0.126 nan 8.270 nan 0.000 0.435 115 L N -0.040 121.190 121.223 0.012 0.000 2.093 115 L HA -0.130 4.209 4.340 -0.000 0.000 0.208 115 L C 2.202 179.123 176.870 0.086 0.000 1.085 115 L CA 0.726 55.570 54.840 0.007 0.000 0.755 115 L CB -0.463 41.621 42.059 0.041 0.000 0.904 115 L HN 0.191 nan 8.230 nan 0.000 0.435 116 I N 0.373 121.000 120.570 0.095 0.000 2.226 116 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 116 I C 2.603 178.771 176.117 0.085 0.000 1.100 116 I CA 1.386 62.752 61.300 0.109 0.000 1.374 116 I CB -0.736 37.289 38.000 0.042 0.000 1.057 116 I HN 0.246 nan 8.210 nan 0.000 0.413 117 K N 1.340 121.767 120.400 0.045 0.000 2.032 117 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 117 K C 1.944 178.551 176.600 0.011 0.000 1.048 117 K CA 1.463 57.770 56.287 0.034 0.000 0.927 117 K CB -0.460 32.062 32.500 0.038 0.000 0.712 117 K HN 0.034 nan 8.250 nan 0.000 0.441 118 L N -0.063 121.131 121.223 -0.047 0.000 2.017 118 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 118 L C 2.167 178.928 176.870 -0.182 0.000 1.073 118 L CA 1.692 56.422 54.840 -0.183 0.000 0.745 118 L CB -0.985 40.862 42.059 -0.355 0.000 0.894 118 L HN 0.215 nan 8.230 nan 0.000 0.432 119 Y N 0.165 120.405 120.300 -0.101 0.000 2.145 119 Y HA -0.218 4.332 4.550 -0.000 0.000 0.286 119 Y C 2.530 178.388 175.900 -0.070 0.000 1.145 119 Y CA 1.432 59.477 58.100 -0.092 0.000 1.148 119 Y CB -0.635 37.777 38.460 -0.080 0.000 0.981 119 Y HN 0.286 nan 8.280 nan 0.000 0.507 120 N N 0.205 118.972 118.700 0.112 0.000 2.149 120 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 120 N C 1.277 176.805 175.510 0.029 0.000 1.019 120 N CA 1.643 54.723 53.050 0.051 0.000 0.857 120 N CB -0.560 37.948 38.487 0.035 0.000 0.997 120 N HN 0.354 nan 8.380 nan 0.000 0.426 121 D N 0.231 120.641 120.400 0.016 0.000 2.218 121 D HA -0.027 4.613 4.640 -0.000 0.000 0.204 121 D C 1.145 177.442 176.300 -0.005 0.000 0.976 121 D CA 0.709 54.717 54.000 0.013 0.000 0.853 121 D CB -0.129 40.684 40.800 0.022 0.000 0.939 121 D HN 0.280 nan 8.370 nan 0.000 0.481 122 A N -0.617 122.189 122.820 -0.024 0.000 2.307 122 A HA 0.481 4.800 4.320 -0.000 0.000 0.218 122 A C 1.573 179.158 177.584 0.002 0.000 1.228 122 A CA 0.713 52.734 52.037 -0.028 0.000 0.857 122 A CB -0.095 18.867 19.000 -0.064 0.000 0.897 122 A HN 0.187 nan 8.150 nan 0.000 0.495 123 G N -0.556 108.251 108.800 0.013 0.000 2.132 123 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.234 123 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.234 123 G C -0.149 174.758 174.900 0.010 0.000 0.989 123 G CA 0.165 45.271 45.100 0.010 0.000 0.676 123 G HN 0.336 nan 8.290 nan 0.000 0.522 124 I N 1.710 122.296 120.570 0.027 0.000 2.336 124 I HA 0.423 4.593 4.170 -0.000 0.000 0.292 124 I C 0.922 177.027 176.117 -0.020 0.000 0.991 124 I CA -0.705 60.597 61.300 0.003 0.000 1.227 124 I CB 1.154 39.168 38.000 0.024 0.000 1.366 124 I HN 0.084 nan 8.210 nan 0.000 0.466 125 S N 4.982 120.653 115.700 -0.048 0.000 2.603 125 S HA 0.169 4.639 4.470 -0.000 0.000 0.268 125 S C 1.200 175.740 174.600 -0.100 0.000 1.317 125 S CA -0.534 57.631 58.200 -0.058 0.000 1.012 125 S CB 0.585 63.751 63.200 -0.056 0.000 0.926 125 S HN 0.532 nan 8.310 nan 0.000 0.539 126 N N 2.072 120.715 118.700 -0.095 0.000 2.364 126 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 126 N C 1.053 176.456 175.510 -0.179 0.000 1.022 126 N CA 1.127 54.099 53.050 -0.129 0.000 0.883 126 N CB -0.393 38.034 38.487 -0.100 0.000 0.965 126 N HN 0.749 nan 8.380 nan 0.000 0.438 127 D N -0.343 119.963 120.400 -0.156 0.000 2.378 127 D HA -0.078 4.562 4.640 -0.000 0.000 0.227 127 D C 0.895 177.081 176.300 -0.190 0.000 1.012 127 D CA 0.564 54.455 54.000 -0.183 0.000 0.905 127 D CB -0.092 40.635 40.800 -0.122 0.000 0.895 127 D HN 0.187 nan 8.370 nan 0.000 0.532 128 R N -0.330 120.055 120.500 -0.192 0.000 2.437 128 R HA 0.358 4.698 4.340 -0.000 0.000 0.257 128 R C -0.079 176.059 176.300 -0.270 0.000 0.927 128 R CA -0.213 55.769 56.100 -0.196 0.000 1.078 128 R CB 0.848 31.050 30.300 -0.164 0.000 1.161 128 R HN 0.227 nan 8.270 nan 0.000 0.529 129 I N 1.276 121.661 120.570 -0.308 0.000 2.509 129 I HA 0.322 4.492 4.170 -0.000 0.000 0.293 129 I C -0.556 175.405 176.117 -0.260 0.000 1.020 129 I CA -0.672 60.415 61.300 -0.355 0.000 1.088 129 I CB 2.286 40.013 38.000 -0.454 0.000 1.267 129 I HN -0.232 nan 8.210 nan 0.000 0.430 130 L N 6.116 127.224 121.223 -0.191 0.000 2.325 130 L HA 0.522 4.862 4.340 -0.000 0.000 0.281 130 L C -0.665 176.164 176.870 -0.070 0.000 1.004 130 L CA -0.825 53.947 54.840 -0.114 0.000 0.823 130 L CB 1.518 43.550 42.059 -0.045 0.000 1.236 130 L HN 0.364 nan 8.230 nan 0.000 0.415 131 I N 3.259 123.799 120.570 -0.049 0.000 2.352 131 I HA 0.205 4.375 4.170 -0.000 0.000 0.290 131 I C 0.301 176.410 176.117 -0.014 0.000 1.036 131 I CA -0.224 61.064 61.300 -0.020 0.000 1.336 131 I CB 1.130 39.122 38.000 -0.014 0.000 1.407 131 I HN 0.559 nan 8.210 nan 0.000 0.497 132 K N 6.212 126.605 120.400 -0.011 0.000 2.227 132 K HA 0.625 4.945 4.320 -0.000 0.000 0.280 132 K C -1.249 175.340 176.600 -0.019 0.000 1.041 132 K CA -0.415 55.867 56.287 -0.009 0.000 0.905 132 K CB 0.876 33.370 32.500 -0.010 0.000 1.068 132 K HN 0.362 nan 8.250 nan 0.000 0.470 133 L N 2.827 124.038 121.223 -0.019 0.000 2.401 133 L HA 0.507 4.847 4.340 -0.000 0.000 0.266 133 L C -0.306 176.544 176.870 -0.033 0.000 0.991 133 L CA -0.824 53.995 54.840 -0.035 0.000 0.818 133 L CB 1.857 43.882 42.059 -0.057 0.000 1.321 133 L HN 0.625 nan 8.230 nan 0.000 0.413 134 A N 0.967 123.765 122.820 -0.036 0.000 2.531 134 A HA 0.316 4.636 4.320 -0.000 0.000 0.236 134 A C 0.673 178.205 177.584 -0.088 0.000 1.062 134 A CA -0.006 52.000 52.037 -0.050 0.000 0.760 134 A CB 0.015 18.971 19.000 -0.075 0.000 0.995 134 A HN 0.718 nan 8.150 nan 0.000 0.501 135 S N 1.682 117.336 115.700 -0.076 0.000 2.994 135 S HA 0.171 4.640 4.470 -0.000 0.000 0.247 135 S C 0.908 175.489 174.600 -0.032 0.000 1.323 135 S CA 0.267 58.426 58.200 -0.068 0.000 1.246 135 S CB -1.058 62.110 63.200 -0.053 0.000 0.994 135 S HN 1.005 nan 8.310 nan 0.000 0.484 136 T N -1.545 112.966 114.554 -0.072 0.000 2.788 136 T HA 0.090 4.440 4.350 -0.000 0.000 0.287 136 T C 1.069 175.734 174.700 -0.059 0.000 1.007 136 T CA -0.762 61.333 62.100 -0.008 0.000 1.005 136 T CB 0.576 69.383 68.868 -0.101 0.000 1.012 136 T HN 0.562 nan 8.240 nan 0.000 0.530 137 W N 0.964 122.106 121.300 -0.264 0.000 2.321 137 W HA -0.220 4.439 4.660 -0.001 0.000 0.306 137 W C 1.807 178.173 176.519 -0.255 0.000 1.217 137 W CA 1.685 58.730 57.345 -0.501 0.000 1.257 137 W CB -0.291 28.888 29.460 -0.468 0.000 1.145 137 W HN 0.740 nan 8.180 nan 0.000 0.509 138 Q N -0.229 119.550 119.800 -0.035 0.000 2.119 138 Q HA -0.064 4.276 4.340 -0.000 0.000 0.201 138 Q C 2.548 178.441 176.000 -0.178 0.000 0.972 138 Q CA 2.221 57.973 55.803 -0.084 0.000 0.847 138 Q CB -1.228 27.538 28.738 0.047 0.000 0.903 138 Q HN 0.337 nan 8.270 nan 0.000 0.433 139 G N -0.032 108.662 108.800 -0.177 0.000 2.422 139 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 139 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 139 G C 1.384 176.153 174.900 -0.219 0.000 1.140 139 G CA 0.479 45.476 45.100 -0.172 0.000 0.775 139 G HN 0.294 nan 8.290 nan 0.000 0.545 140 I N 0.128 120.507 120.570 -0.319 0.000 2.252 140 I HA -0.107 4.063 4.170 -0.000 0.000 0.245 140 I C 2.933 178.783 176.117 -0.444 0.000 1.102 140 I CA 0.645 61.711 61.300 -0.390 0.000 1.385 140 I CB -0.095 37.591 38.000 -0.523 0.000 1.064 140 I HN 0.009 nan 8.210 nan 0.000 0.414 141 R N 0.917 121.077 120.500 -0.567 0.000 2.096 141 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 141 R C 2.353 178.500 176.300 -0.255 0.000 1.127 141 R CA 1.511 57.339 56.100 -0.454 0.000 0.968 141 R CB -0.824 29.198 30.300 -0.464 0.000 0.861 141 R HN 0.372 nan 8.270 nan 0.000 0.440 142 A N 1.436 124.133 122.820 -0.205 0.000 1.877 142 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 142 A C 2.443 179.957 177.584 -0.117 0.000 1.186 142 A CA 1.874 53.833 52.037 -0.130 0.000 0.620 142 A CB -0.615 18.324 19.000 -0.102 0.000 0.822 142 A HN 0.352 nan 8.150 nan 0.000 0.443 143 A N -0.416 122.324 122.820 -0.134 0.000 1.902 143 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 143 A C 2.046 179.570 177.584 -0.100 0.000 1.181 143 A CA 1.883 53.858 52.037 -0.103 0.000 0.623 143 A CB -0.623 18.315 19.000 -0.103 0.000 0.818 143 A HN 0.685 nan 8.150 nan 0.000 0.443 144 E N -0.595 119.520 120.200 -0.141 0.000 2.070 144 E HA -0.314 4.036 4.350 -0.000 0.000 0.197 144 E C 2.222 178.772 176.600 -0.084 0.000 1.004 144 E CA 1.665 57.992 56.400 -0.120 0.000 0.805 144 E CB -0.179 29.423 29.700 -0.162 0.000 0.744 144 E HN 0.778 nan 8.360 nan 0.000 0.451 145 Q N 0.147 119.895 119.800 -0.088 0.000 2.046 145 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 145 Q C 2.450 178.422 176.000 -0.046 0.000 0.975 145 Q CA 1.297 57.064 55.803 -0.061 0.000 0.836 145 Q CB -0.038 28.664 28.738 -0.059 0.000 0.896 145 Q HN 0.352 nan 8.270 nan 0.000 0.428 146 L N 0.775 121.968 121.223 -0.049 0.000 2.042 146 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 146 L C 2.488 179.340 176.870 -0.030 0.000 1.076 146 L CA 1.155 55.973 54.840 -0.038 0.000 0.749 146 L CB -0.468 41.567 42.059 -0.040 0.000 0.893 146 L HN 0.248 nan 8.230 nan 0.000 0.432 147 E N 0.516 120.700 120.200 -0.026 0.000 2.118 147 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 147 E C 2.113 178.707 176.600 -0.009 0.000 0.992 147 E CA 1.254 57.649 56.400 -0.008 0.000 0.804 147 E CB -0.185 29.519 29.700 0.008 0.000 0.741 147 E HN 0.515 nan 8.360 nan 0.000 0.458 148 K N 0.612 121.002 120.400 -0.017 0.000 2.283 148 K HA -0.100 4.220 4.320 -0.000 0.000 0.202 148 K C 1.415 178.007 176.600 -0.014 0.000 1.048 148 K CA 0.796 57.074 56.287 -0.014 0.000 0.948 148 K CB 0.029 32.517 32.500 -0.019 0.000 0.742 148 K HN 0.150 nan 8.250 nan 0.000 0.458 149 E N -0.280 119.909 120.200 -0.018 0.000 2.419 149 E HA 0.087 4.436 4.350 -0.000 0.000 0.190 149 E C 0.316 176.905 176.600 -0.020 0.000 1.040 149 E CA 0.018 56.407 56.400 -0.017 0.000 0.900 149 E CB 0.751 30.441 29.700 -0.018 0.000 1.054 149 E HN 0.401 nan 8.360 nan 0.000 0.462 150 G N 1.812 110.599 108.800 -0.021 0.000 2.147 150 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.244 150 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.244 150 G C 0.107 174.978 174.900 -0.047 0.000 1.005 150 G CA -0.074 45.008 45.100 -0.030 0.000 0.713 150 G HN 0.288 nan 8.290 nan 0.000 0.515 151 I N 1.124 121.667 120.570 -0.044 0.000 2.355 151 I HA 0.265 4.434 4.170 -0.000 0.000 0.288 151 I C -0.335 175.743 176.117 -0.065 0.000 0.999 151 I CA -1.000 60.264 61.300 -0.059 0.000 1.163 151 I CB 1.134 39.109 38.000 -0.041 0.000 1.316 151 I HN -0.033 nan 8.210 nan 0.000 0.454 152 N N 5.488 124.118 118.700 -0.117 0.000 2.499 152 N HA 0.363 5.103 4.740 -0.000 0.000 0.281 152 N C -0.901 174.567 175.510 -0.069 0.000 1.098 152 N CA -0.242 52.732 53.050 -0.127 0.000 0.979 152 N CB 1.648 39.889 38.487 -0.410 0.000 1.121 152 N HN 0.484 nan 8.380 nan 0.000 0.466 153 C N 1.175 120.490 119.300 0.026 0.000 2.614 153 C HA 0.444 4.904 4.460 -0.000 0.000 0.320 153 C C 0.314 175.353 174.990 0.081 0.000 1.200 153 C CA -0.900 58.134 59.018 0.027 0.000 1.700 153 C CB 1.401 29.145 27.740 0.006 0.000 2.275 153 C HN 0.677 nan 8.230 nan 0.000 0.492 154 N N 2.090 120.820 118.700 0.049 0.000 2.479 154 N HA 0.343 5.083 4.740 -0.000 0.000 0.261 154 N C -1.333 174.194 175.510 0.029 0.000 0.979 154 N CA -0.349 52.738 53.050 0.061 0.000 0.930 154 N CB 0.554 39.076 38.487 0.058 0.000 1.172 154 N HN 0.542 nan 8.380 nan 0.000 0.499 155 L N 2.841 124.076 121.223 0.020 0.000 2.295 155 L HA 0.292 4.632 4.340 -0.000 0.000 0.288 155 L C 1.052 177.914 176.870 -0.014 0.000 1.079 155 L CA 0.104 54.936 54.840 -0.013 0.000 0.830 155 L CB 0.253 42.293 42.059 -0.031 0.000 1.200 155 L HN 0.553 nan 8.230 nan 0.000 0.438 156 T N 3.251 117.796 114.554 -0.014 0.000 2.889 156 T HA 0.531 4.881 4.350 -0.000 0.000 0.278 156 T C 0.889 175.482 174.700 -0.178 0.000 0.995 156 T CA -0.525 61.572 62.100 -0.004 0.000 0.966 156 T CB 0.684 69.621 68.868 0.115 0.000 1.237 156 T HN 0.545 nan 8.240 nan 0.000 0.591 157 L N 0.417 121.348 121.223 -0.485 0.000 3.739 157 L HA -0.144 4.195 4.340 -0.000 0.000 0.442 157 L C -0.121 176.275 176.870 -0.790 0.000 1.241 157 L CA 0.019 54.321 54.840 -0.896 0.000 0.819 157 L CB -1.444 40.473 42.059 -0.235 0.000 1.679 157 L HN 0.463 nan 8.230 nan 0.000 0.889 158 L N -0.608 120.113 121.223 -0.836 0.000 2.257 158 L HA 0.333 4.673 4.340 -0.000 0.000 0.290 158 L C 0.584 177.055 176.870 -0.665 0.000 1.044 158 L CA -0.189 54.363 54.840 -0.479 0.000 0.810 158 L CB 0.672 42.590 42.059 -0.235 0.000 1.193 158 L HN 0.071 nan 8.230 nan 0.000 0.425 159 F N 0.669 120.593 119.950 -0.044 0.000 2.581 159 F HA 0.163 4.689 4.527 -0.001 0.000 0.278 159 F C 1.327 177.109 175.800 -0.030 0.000 1.000 159 F CA -0.162 57.811 58.000 -0.045 0.000 1.230 159 F CB 0.062 39.009 39.000 -0.089 0.000 1.008 159 F HN 0.467 nan 8.300 nan 0.000 0.695 160 S N -0.175 115.629 115.700 0.173 0.000 2.617 160 S HA 0.223 4.693 4.470 -0.000 0.000 0.283 160 S C 0.669 175.314 174.600 0.075 0.000 1.189 160 S CA -0.559 57.695 58.200 0.089 0.000 1.036 160 S CB 0.998 64.239 63.200 0.068 0.000 1.014 160 S HN 0.197 nan 8.310 nan 0.000 0.522 161 F N 2.176 122.105 119.950 -0.035 0.000 2.161 161 F HA -0.038 4.489 4.527 -0.000 0.000 0.300 161 F C 2.425 178.205 175.800 -0.033 0.000 1.089 161 F CA 1.717 59.684 58.000 -0.054 0.000 1.282 161 F CB -0.933 38.012 39.000 -0.092 0.000 1.010 161 F HN 0.806 nan 8.300 nan 0.000 0.485 162 A N 0.035 122.828 122.820 -0.044 0.000 1.892 162 A HA -0.297 4.022 4.320 -0.000 0.000 0.218 162 A C 2.158 179.787 177.584 0.074 0.000 1.188 162 A CA 2.100 54.094 52.037 -0.071 0.000 0.631 162 A CB -0.991 17.861 19.000 -0.248 0.000 0.822 162 A HN 0.599 nan 8.150 nan 0.000 0.447 163 Q N -0.821 119.051 119.800 0.119 0.000 2.061 163 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 163 Q C 2.508 178.526 176.000 0.029 0.000 0.984 163 Q CA 1.547 57.495 55.803 0.241 0.000 0.846 163 Q CB -0.443 28.389 28.738 0.157 0.000 0.902 163 Q HN 0.700 nan 8.270 nan 0.000 0.421 164 A N 1.381 124.122 122.820 -0.132 0.000 1.865 164 A HA -0.270 4.049 4.320 -0.000 0.000 0.217 164 A C 2.053 179.525 177.584 -0.187 0.000 1.191 164 A CA 1.842 53.783 52.037 -0.159 0.000 0.623 164 A CB -0.655 18.178 19.000 -0.278 0.000 0.826 164 A HN 0.293 nan 8.150 nan 0.000 0.444 165 R N -0.482 119.703 120.500 -0.524 0.000 2.073 165 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 165 R C 2.285 178.461 176.300 -0.207 0.000 1.134 165 R CA 1.553 57.387 56.100 -0.445 0.000 0.952 165 R CB -0.438 29.541 30.300 -0.534 0.000 0.850 165 R HN 0.432 nan 8.270 nan 0.000 0.433 166 A N 0.251 123.038 122.820 -0.056 0.000 1.933 166 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 166 A C 2.452 179.944 177.584 -0.154 0.000 1.175 166 A CA 1.481 53.508 52.037 -0.017 0.000 0.628 166 A CB -0.819 18.261 19.000 0.133 0.000 0.814 166 A HN 0.595 nan 8.150 nan 0.000 0.444 167 C N -1.087 118.136 119.300 -0.127 0.000 2.432 167 C HA 0.062 4.521 4.460 -0.000 0.000 0.277 167 C C 3.326 178.190 174.990 -0.209 0.000 1.249 167 C CA 0.746 59.686 59.018 -0.129 0.000 1.725 167 C CB -1.320 26.401 27.740 -0.032 0.000 2.028 167 C HN 0.711 nan 8.230 nan 0.000 0.477 168 A N 0.672 123.275 122.820 -0.360 0.000 1.908 168 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 168 A C 1.953 179.168 177.584 -0.616 0.000 1.181 168 A CA 1.966 53.512 52.037 -0.819 0.000 0.627 168 A CB -0.582 17.441 19.000 -1.627 0.000 0.818 168 A HN 0.754 nan 8.150 nan 0.000 0.445 169 E N -0.562 119.400 120.200 -0.397 0.000 2.285 169 E HA 0.084 4.434 4.350 -0.000 0.000 0.194 169 E C 1.980 178.508 176.600 -0.120 0.000 0.997 169 E CA 0.576 56.874 56.400 -0.170 0.000 0.845 169 E CB -0.172 29.483 29.700 -0.075 0.000 0.782 169 E HN 0.617 nan 8.360 nan 0.000 0.491 170 A N 0.660 123.378 122.820 -0.170 0.000 2.167 170 A HA 0.182 4.502 4.320 -0.000 0.000 0.214 170 A C 1.761 179.280 177.584 -0.107 0.000 1.151 170 A CA 0.793 52.735 52.037 -0.158 0.000 0.735 170 A CB -0.415 18.453 19.000 -0.220 0.000 0.802 170 A HN 0.307 nan 8.150 nan 0.000 0.467 171 G N -0.364 108.377 108.800 -0.099 0.000 2.198 171 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.257 171 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.257 171 G C 0.379 175.263 174.900 -0.027 0.000 1.042 171 G CA 0.524 45.595 45.100 -0.048 0.000 0.791 171 G HN 1.770 nan 8.290 nan 0.000 0.502 172 V N -2.618 117.269 119.914 -0.044 0.000 2.963 172 V HA 0.624 4.744 4.120 -0.000 0.000 0.306 172 V C 1.549 177.678 176.094 0.058 0.000 1.077 172 V CA 0.456 62.761 62.300 0.009 0.000 1.124 172 V CB 0.992 32.808 31.823 -0.012 0.000 0.987 172 V HN 0.502 nan 8.190 nan 0.000 0.487 173 F N 3.423 123.365 119.950 -0.014 0.000 2.146 173 F HA 0.274 4.801 4.527 -0.000 0.000 0.298 173 F C 0.624 176.440 175.800 0.026 0.000 1.096 173 F CA 1.619 59.621 58.000 0.003 0.000 1.275 173 F CB 0.312 39.307 39.000 -0.007 0.000 1.008 173 F HN 0.562 nan 8.300 nan 0.000 0.480 174 L N 0.770 122.069 121.223 0.127 0.000 2.472 174 L HA 0.434 4.774 4.340 -0.000 0.000 0.260 174 L C -1.246 175.665 176.870 0.068 0.000 0.963 174 L CA -1.050 53.831 54.840 0.069 0.000 0.829 174 L CB 2.018 44.188 42.059 0.185 0.000 1.348 174 L HN 0.076 nan 8.230 nan 0.000 0.408 175 I N 0.127 120.723 120.570 0.044 0.000 2.493 175 I HA 0.585 4.755 4.170 -0.000 0.000 0.298 175 I C -0.592 175.529 176.117 0.006 0.000 0.998 175 I CA -0.421 60.888 61.300 0.015 0.000 1.137 175 I CB 2.144 40.135 38.000 -0.015 0.000 1.310 175 I HN 0.471 nan 8.210 nan 0.000 0.445 176 S N 6.238 121.948 115.700 0.016 0.000 2.468 176 S HA 0.361 4.830 4.470 -0.000 0.000 0.190 176 S C -2.382 172.249 174.600 0.050 0.000 1.445 176 S CA -1.113 57.113 58.200 0.044 0.000 1.084 176 S CB -0.076 63.189 63.200 0.109 0.000 1.175 176 S HN 0.561 nan 8.310 nan 0.000 0.484 177 P HA 0.126 nan 4.420 nan 0.000 0.271 177 P C -0.854 176.434 177.300 -0.020 0.000 1.216 177 P CA -0.240 62.818 63.100 -0.070 0.000 0.771 177 P CB 0.477 32.120 31.700 -0.096 0.000 0.864 178 Y N 1.468 121.525 120.300 -0.404 0.000 2.307 178 Y HA 0.147 4.697 4.550 -0.000 0.000 0.324 178 Y C 1.593 177.358 175.900 -0.226 0.000 1.238 178 Y CA -0.314 57.569 58.100 -0.362 0.000 1.280 178 Y CB 1.002 39.176 38.460 -0.477 0.000 1.248 178 Y HN 0.112 nan 8.280 nan 0.000 0.508 179 V N 0.438 120.221 119.914 -0.219 0.000 3.001 179 V HA 0.117 4.237 4.120 -0.000 0.000 0.228 179 V C 1.877 177.930 176.094 -0.069 0.000 1.204 179 V CA 1.107 63.298 62.300 -0.181 0.000 1.247 179 V CB -0.647 30.947 31.823 -0.381 0.000 1.093 179 V HN 0.938 nan 8.190 nan 0.000 0.504 180 G N 0.285 108.995 108.800 -0.149 0.000 2.418 180 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.217 180 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.217 180 G C 1.287 176.238 174.900 0.084 0.000 1.158 180 G CA 1.113 46.203 45.100 -0.017 0.000 0.771 180 G HN 0.605 nan 8.290 nan 0.000 0.545 181 E N 0.119 120.416 120.200 0.161 0.000 2.204 181 E HA -0.050 4.300 4.350 -0.000 0.000 0.195 181 E C 2.426 179.168 176.600 0.237 0.000 0.990 181 E CA 0.423 56.961 56.400 0.229 0.000 0.821 181 E CB -0.121 29.799 29.700 0.366 0.000 0.750 181 E HN 0.522 nan 8.360 nan 0.000 0.477 182 I N 0.753 121.492 120.570 0.281 0.000 2.252 182 I HA -0.230 3.939 4.170 -0.000 0.000 0.245 182 I C 2.479 178.792 176.117 0.327 0.000 1.102 182 I CA 0.453 61.931 61.300 0.297 0.000 1.385 182 I CB -0.179 37.985 38.000 0.273 0.000 1.064 182 I HN 0.120 nan 8.210 nan 0.000 0.414 183 L N 1.235 122.552 121.223 0.157 0.000 2.012 183 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 183 L C 1.968 178.929 176.870 0.152 0.000 1.073 183 L CA 2.094 56.974 54.840 0.067 0.000 0.748 183 L CB -0.787 41.272 42.059 -0.001 0.000 0.891 183 L HN 0.176 nan 8.230 nan 0.000 0.431 184 D N -1.116 119.371 120.400 0.145 0.000 2.133 184 D HA -0.296 4.344 4.640 -0.000 0.000 0.192 184 D C 1.752 178.122 176.300 0.116 0.000 1.001 184 D CA 1.886 55.955 54.000 0.115 0.000 0.844 184 D CB -0.613 40.245 40.800 0.098 0.000 0.944 184 D HN 0.621 nan 8.370 nan 0.000 0.447 185 W N 0.218 121.508 121.300 -0.016 0.000 2.358 185 W HA -0.229 4.431 4.660 -0.001 0.000 0.303 185 W C 2.143 178.577 176.519 -0.142 0.000 1.208 185 W CA 1.312 58.584 57.345 -0.122 0.000 1.274 185 W CB -0.526 28.797 29.460 -0.229 0.000 1.138 185 W HN -0.001 nan 8.180 nan 0.000 0.515 186 Y N 0.604 121.070 120.300 0.275 0.000 2.200 186 Y HA -0.189 4.361 4.550 0.000 0.000 0.290 186 Y C 2.459 178.392 175.900 0.054 0.000 1.137 186 Y CA 2.165 60.374 58.100 0.182 0.000 1.163 186 Y CB -0.706 37.870 38.460 0.194 0.000 0.988 186 Y HN -0.141 nan 8.280 nan 0.000 0.518 187 K N -0.269 120.260 120.400 0.215 0.000 2.057 187 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 187 K C 2.328 178.912 176.600 -0.025 0.000 1.049 187 K CA 1.214 57.588 56.287 0.145 0.000 0.931 187 K CB -0.368 32.214 32.500 0.136 0.000 0.714 187 K HN 0.269 nan 8.250 nan 0.000 0.440 188 A N 1.318 124.055 122.820 -0.137 0.000 2.015 188 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 188 A C 1.470 178.826 177.584 -0.380 0.000 1.163 188 A CA 1.260 53.150 52.037 -0.244 0.000 0.646 188 A CB -0.089 18.743 19.000 -0.279 0.000 0.806 188 A HN 0.258 nan 8.150 nan 0.000 0.448 189 N N -0.653 117.706 118.700 -0.569 0.000 2.177 189 N HA 0.055 4.795 4.740 -0.000 0.000 0.218 189 N C -0.081 175.208 175.510 -0.368 0.000 1.182 189 N CA 0.883 53.525 53.050 -0.681 0.000 0.882 189 N CB 0.960 38.506 38.487 -1.569 0.000 1.052 189 N HN 0.631 nan 8.380 nan 0.000 0.519 190 T N -3.243 111.208 114.554 -0.172 0.000 2.865 190 T HA 0.333 4.683 4.350 -0.000 0.000 0.294 190 T C 0.314 175.007 174.700 -0.012 0.000 1.119 190 T CA -0.573 61.513 62.100 -0.023 0.000 1.007 190 T CB 2.119 71.068 68.868 0.134 0.000 1.225 190 T HN -0.351 nan 8.240 nan 0.000 0.515 191 D N 0.155 120.554 120.400 -0.003 0.000 2.117 191 D HA 0.017 4.657 4.640 -0.000 0.000 0.198 191 D C 0.768 177.052 176.300 -0.026 0.000 0.982 191 D CA 1.147 55.136 54.000 -0.019 0.000 0.828 191 D CB -0.052 40.736 40.800 -0.021 0.000 0.967 191 D HN 0.590 nan 8.370 nan 0.000 0.464 192 K N 1.549 121.928 120.400 -0.035 0.000 2.402 192 K HA -0.023 4.297 4.320 -0.000 0.000 0.285 192 K C 0.938 177.480 176.600 -0.097 0.000 1.054 192 K CA 0.161 56.360 56.287 -0.146 0.000 1.001 192 K CB 0.318 32.645 32.500 -0.288 0.000 0.946 192 K HN 0.011 nan 8.250 nan 0.000 0.473 193 K N 3.179 123.523 120.400 -0.092 0.000 2.413 193 K HA 0.168 4.488 4.320 -0.000 0.000 0.204 193 K C -0.621 175.994 176.600 0.026 0.000 1.041 193 K CA -0.261 56.046 56.287 0.033 0.000 1.082 193 K CB 0.652 33.175 32.500 0.038 0.000 0.871 193 K HN 0.402 nan 8.250 nan 0.000 0.535 194 E N 1.041 121.154 120.200 -0.145 0.000 2.191 194 E HA 0.274 4.624 4.350 -0.000 0.000 0.263 194 E C -1.645 174.804 176.600 -0.251 0.000 0.881 194 E CA -0.823 55.527 56.400 -0.083 0.000 0.757 194 E CB 1.423 31.085 29.700 -0.064 0.000 1.147 194 E HN 0.075 nan 8.360 nan 0.000 0.414 195 Y N 0.366 120.674 120.300 0.015 0.000 2.409 195 Y HA 0.440 4.990 4.550 -0.000 0.000 0.343 195 Y C 0.431 176.335 175.900 0.006 0.000 0.973 195 Y CA -0.893 57.212 58.100 0.007 0.000 1.064 195 Y CB 1.803 40.266 38.460 0.004 0.000 1.207 195 Y HN 0.575 nan 8.280 nan 0.000 0.452 196 A N 4.520 127.414 122.820 0.123 0.000 2.425 196 A HA 0.258 4.578 4.320 -0.000 0.000 0.242 196 A C -1.663 175.977 177.584 0.093 0.000 1.077 196 A CA -1.049 51.037 52.037 0.082 0.000 0.781 196 A CB -0.017 19.011 19.000 0.047 0.000 1.020 196 A HN 0.653 nan 8.150 nan 0.000 0.494 197 P HA -0.240 nan 4.420 nan 0.000 0.216 197 P C 1.552 178.874 177.300 0.036 0.000 1.157 197 P CA 2.679 65.807 63.100 0.046 0.000 0.880 197 P CB 0.089 31.805 31.700 0.026 0.000 0.791 198 A N 0.159 122.997 122.820 0.030 0.000 2.067 198 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 198 A C 1.921 179.522 177.584 0.027 0.000 1.158 198 A CA 1.427 53.475 52.037 0.020 0.000 0.661 198 A CB -0.999 18.008 19.000 0.013 0.000 0.801 198 A HN 0.421 nan 8.150 nan 0.000 0.452 199 E N -0.268 119.967 120.200 0.057 0.000 2.481 199 E HA 0.007 4.357 4.350 -0.000 0.000 0.198 199 E C -0.259 176.382 176.600 0.068 0.000 1.027 199 E CA -0.309 56.141 56.400 0.083 0.000 0.900 199 E CB -0.248 29.530 29.700 0.130 0.000 0.993 199 E HN 0.399 nan 8.360 nan 0.000 0.482 200 D N 3.440 123.849 120.400 0.014 0.000 2.472 200 D HA -0.036 4.604 4.640 -0.000 0.000 0.248 200 D C -1.162 175.008 176.300 -0.217 0.000 1.174 200 D CA -1.423 52.485 54.000 -0.154 0.000 0.883 200 D CB 1.478 42.246 40.800 -0.054 0.000 1.149 200 D HN 0.029 nan 8.370 nan 0.000 0.488 201 P HA -0.057 nan 4.420 nan 0.000 0.226 201 P C 1.212 178.416 177.300 -0.160 0.000 1.153 201 P CA 0.682 63.556 63.100 -0.375 0.000 0.777 201 P CB 0.182 31.375 31.700 -0.845 0.000 0.794 202 G N 0.150 108.894 108.800 -0.093 0.000 2.430 202 G HA2 -0.113 3.846 3.960 -0.000 0.000 0.216 202 G HA3 -0.113 3.846 3.960 -0.000 0.000 0.216 202 G C 1.647 176.542 174.900 -0.008 0.000 1.146 202 G CA 0.241 45.335 45.100 -0.011 0.000 0.793 202 G HN 0.146 nan 8.290 nan 0.000 0.537 203 V N 0.645 120.551 119.914 -0.012 0.000 2.307 203 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 203 V C 3.017 179.113 176.094 0.003 0.000 1.045 203 V CA 1.405 63.713 62.300 0.013 0.000 1.024 203 V CB -0.258 31.575 31.823 0.017 0.000 0.651 203 V HN 0.232 nan 8.190 nan 0.000 0.449 204 V N -0.364 119.538 119.914 -0.020 0.000 2.287 204 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 204 V C 2.670 178.772 176.094 0.014 0.000 1.053 204 V CA 2.488 64.781 62.300 -0.011 0.000 1.027 204 V CB -0.820 30.978 31.823 -0.042 0.000 0.646 204 V HN 0.626 nan 8.190 nan 0.000 0.447 205 S N -0.381 115.326 115.700 0.013 0.000 2.351 205 S HA -0.200 4.270 4.470 -0.000 0.000 0.220 205 S C 1.998 176.631 174.600 0.054 0.000 1.035 205 S CA 2.159 60.386 58.200 0.044 0.000 1.031 205 S CB -0.326 62.903 63.200 0.049 0.000 0.928 205 S HN 0.304 nan 8.310 nan 0.000 0.433 206 V N 1.675 121.609 119.914 0.033 0.000 2.332 206 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 206 V C 2.667 178.804 176.094 0.072 0.000 1.055 206 V CA 2.189 64.508 62.300 0.033 0.000 1.038 206 V CB -1.039 30.798 31.823 0.024 0.000 0.651 206 V HN 0.531 nan 8.190 nan 0.000 0.450 207 S N -0.517 115.219 115.700 0.060 0.000 2.368 207 S HA -0.247 4.223 4.470 -0.000 0.000 0.225 207 S C 1.914 176.610 174.600 0.159 0.000 1.030 207 S CA 1.682 59.931 58.200 0.080 0.000 0.999 207 S CB -0.282 62.941 63.200 0.038 0.000 0.844 207 S HN 0.697 nan 8.310 nan 0.000 0.459 208 E N 0.701 120.982 120.200 0.136 0.000 2.072 208 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 208 E C 1.995 178.752 176.600 0.262 0.000 0.985 208 E CA 0.954 57.455 56.400 0.169 0.000 0.801 208 E CB -0.229 29.537 29.700 0.109 0.000 0.750 208 E HN 0.450 nan 8.360 nan 0.000 0.452 209 I N 0.199 120.903 120.570 0.223 0.000 2.179 209 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 209 I C 2.311 178.519 176.117 0.151 0.000 1.088 209 I CA 1.148 62.560 61.300 0.187 0.000 1.357 209 I CB -0.267 37.711 38.000 -0.037 0.000 1.051 209 I HN 0.174 nan 8.210 nan 0.000 0.409 210 Y N 1.665 121.968 120.300 0.005 0.000 2.114 210 Y HA -0.353 4.197 4.550 0.000 0.000 0.282 210 Y C 2.738 178.720 175.900 0.137 0.000 1.165 210 Y CA 1.722 59.843 58.100 0.034 0.000 1.148 210 Y CB -0.130 38.348 38.460 0.030 0.000 0.972 210 Y HN 0.158 nan 8.280 nan 0.000 0.504 211 Q N -0.705 119.291 119.800 0.326 0.000 2.061 211 Q HA -0.272 4.068 4.340 -0.000 0.000 0.204 211 Q C 2.174 178.243 176.000 0.114 0.000 0.984 211 Q CA 2.121 58.036 55.803 0.187 0.000 0.846 211 Q CB -1.214 27.669 28.738 0.242 0.000 0.902 211 Q HN 0.726 nan 8.270 nan 0.000 0.421 212 Y N 0.236 120.672 120.300 0.226 0.000 2.207 212 Y HA -0.298 4.252 4.550 -0.001 0.000 0.287 212 Y C 1.961 178.133 175.900 0.452 0.000 1.156 212 Y CA 1.411 59.745 58.100 0.390 0.000 1.182 212 Y CB -0.234 38.575 38.460 0.581 0.000 0.979 212 Y HN 0.044 nan 8.280 nan 0.000 0.521 213 Y N 0.566 120.993 120.300 0.212 0.000 2.114 213 Y HA -0.231 4.319 4.550 -0.000 0.000 0.284 213 Y C 2.356 178.203 175.900 -0.088 0.000 1.143 213 Y CA 1.685 59.863 58.100 0.129 0.000 1.135 213 Y CB -0.597 37.875 38.460 0.020 0.000 0.980 213 Y HN -0.005 nan 8.280 nan 0.000 0.499 214 K N 0.226 120.519 120.400 -0.179 0.000 2.057 214 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 214 K C 2.007 178.211 176.600 -0.660 0.000 1.050 214 K CA 1.372 57.430 56.287 -0.381 0.000 0.935 214 K CB -0.743 31.501 32.500 -0.427 0.000 0.715 214 K HN 0.453 nan 8.250 nan 0.000 0.439 215 E N 0.507 120.107 120.200 -1.000 0.000 2.187 215 E HA -0.222 4.128 4.350 -0.000 0.000 0.199 215 E C 0.547 176.661 176.600 -0.810 0.000 1.004 215 E CA 1.401 57.152 56.400 -1.082 0.000 0.813 215 E CB -0.011 29.203 29.700 -0.809 0.000 0.736 215 E HN 0.495 nan 8.360 nan 0.000 0.468 216 H N -2.024 116.768 119.070 -0.464 0.000 2.505 216 H HA 0.319 4.875 4.556 -0.000 0.000 0.286 216 H C 0.708 175.667 175.328 -0.615 0.000 1.072 216 H CA 0.349 56.080 56.048 -0.529 0.000 1.141 216 H CB 1.266 30.630 29.762 -0.664 0.000 1.550 216 H HN 0.287 nan 8.280 nan 0.000 0.547 217 G N 0.387 108.983 108.800 -0.340 0.000 2.203 217 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.263 217 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.263 217 G C -0.389 174.354 174.900 -0.261 0.000 1.012 217 G CA -0.098 44.847 45.100 -0.257 0.000 0.749 217 G HN 0.347 nan 8.290 nan 0.000 0.512 218 Y N 0.330 120.529 120.300 -0.168 0.000 2.497 218 Y HA 0.290 4.840 4.550 -0.001 0.000 0.334 218 Y C 1.728 177.534 175.900 -0.156 0.000 1.199 218 Y CA 0.331 58.301 58.100 -0.216 0.000 1.425 218 Y CB 0.617 38.816 38.460 -0.436 0.000 1.291 218 Y HN 0.305 nan 8.280 nan 0.000 0.562 219 E N 0.551 120.776 120.200 0.041 0.000 2.474 219 E HA 0.018 4.368 4.350 -0.000 0.000 0.194 219 E C -0.057 176.497 176.600 -0.076 0.000 1.041 219 E CA 0.172 56.556 56.400 -0.027 0.000 0.874 219 E CB 0.135 29.813 29.700 -0.038 0.000 0.914 219 E HN 0.595 nan 8.360 nan 0.000 0.498 220 T N 2.332 116.862 114.554 -0.039 0.000 2.871 220 T HA 0.041 4.390 4.350 -0.000 0.000 0.296 220 T C 0.391 175.099 174.700 0.013 0.000 0.998 220 T CA -0.045 62.031 62.100 -0.040 0.000 1.162 220 T CB 1.073 69.979 68.868 0.063 0.000 0.947 220 T HN -0.163 nan 8.240 nan 0.000 0.536 221 V N 5.064 124.880 119.914 -0.163 0.000 2.585 221 V HA 0.065 4.184 4.120 -0.000 0.000 0.296 221 V C 0.544 176.640 176.094 0.004 0.000 1.035 221 V CA -0.310 61.932 62.300 -0.095 0.000 1.084 221 V CB 0.638 32.354 31.823 -0.178 0.000 0.953 221 V HN 0.646 nan 8.190 nan 0.000 0.483 222 V N 6.905 126.839 119.914 0.033 0.000 2.364 222 V HA 0.425 4.545 4.120 -0.000 0.000 0.272 222 V C 0.003 176.130 176.094 0.055 0.000 1.036 222 V CA -0.261 62.043 62.300 0.007 0.000 0.880 222 V CB 1.181 33.022 31.823 0.030 0.000 0.991 222 V HN 0.913 nan 8.190 nan 0.000 0.460 223 M N 4.919 124.539 119.600 0.034 0.000 2.022 223 M HA 0.605 5.085 4.480 -0.000 0.000 0.298 223 M C 0.429 176.757 176.300 0.045 0.000 0.909 223 M CA -0.294 55.040 55.300 0.057 0.000 0.914 223 M CB 0.909 33.545 32.600 0.060 0.000 1.486 223 M HN 0.767 nan 8.290 nan 0.000 0.415 224 G N 3.130 111.978 108.800 0.080 0.000 2.491 224 G HA2 0.546 4.505 3.960 -0.000 0.000 0.238 224 G HA3 0.546 4.505 3.960 -0.000 0.000 0.238 224 G C -0.765 174.153 174.900 0.030 0.000 1.277 224 G CA 0.014 45.154 45.100 0.067 0.000 0.851 224 G HN 0.903 nan 8.290 nan 0.000 0.573 225 A N 0.874 123.501 122.820 -0.322 0.000 2.587 225 A HA 0.855 5.175 4.320 -0.000 0.000 0.293 225 A C 0.301 177.263 177.584 -1.037 0.000 1.087 225 A CA 0.290 52.022 52.037 -0.508 0.000 0.692 225 A CB 1.167 19.926 19.000 -0.401 0.000 1.291 225 A HN 2.642 nan 8.150 nan 0.000 0.407 226 S N -0.789 114.412 115.700 -0.832 0.000 3.385 226 S HA -0.047 4.423 4.470 -0.000 0.000 0.613 226 S C -0.824 173.313 174.600 -0.771 0.000 0.653 226 S CA 0.677 58.468 58.200 -0.682 0.000 1.401 226 S CB -1.726 61.004 63.200 -0.783 0.000 1.031 226 S HN 1.507 nan 8.310 nan 0.000 0.883 227 F N 4.575 124.469 119.950 -0.093 0.000 2.546 227 F HA 0.694 5.221 4.527 -0.000 0.000 0.320 227 F C 1.479 177.265 175.800 -0.024 0.000 1.076 227 F CA -1.171 56.798 58.000 -0.052 0.000 0.928 227 F CB 1.369 40.336 39.000 -0.056 0.000 1.189 227 F HN 0.360 nan 8.300 nan 0.000 0.465 228 R N 0.879 121.488 120.500 0.182 0.000 2.225 228 R HA 0.195 4.535 4.340 -0.000 0.000 0.194 228 R C -0.550 175.811 176.300 0.102 0.000 0.957 228 R CA 0.284 56.452 56.100 0.112 0.000 1.042 228 R CB -0.340 30.013 30.300 0.088 0.000 1.004 228 R HN 0.880 nan 8.270 nan 0.000 0.509 229 N N -1.465 117.305 118.700 0.117 0.000 2.708 229 N HA 0.114 4.854 4.740 -0.000 0.000 0.257 229 N C 0.618 176.138 175.510 0.017 0.000 1.373 229 N CA -0.662 52.424 53.050 0.060 0.000 0.843 229 N CB 0.673 39.193 38.487 0.055 0.000 1.503 229 N HN -0.107 nan 8.380 nan 0.000 0.504 230 I N -3.074 117.480 120.570 -0.026 0.000 2.676 230 I HA 0.213 4.383 4.170 -0.000 0.000 0.259 230 I C 1.721 177.797 176.117 -0.068 0.000 1.194 230 I CA 1.019 62.269 61.300 -0.082 0.000 1.473 230 I CB -0.544 37.413 38.000 -0.070 0.000 1.096 230 I HN 0.674 nan 8.210 nan 0.000 0.443 231 G N 1.513 110.300 108.800 -0.021 0.000 2.476 231 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 231 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 231 G C 1.483 176.381 174.900 -0.003 0.000 1.164 231 G CA 1.133 46.229 45.100 -0.006 0.000 0.768 231 G HN 0.571 nan 8.290 nan 0.000 0.560 232 E N -0.050 120.168 120.200 0.030 0.000 2.085 232 E HA -0.092 4.257 4.350 -0.000 0.000 0.194 232 E C 2.505 179.109 176.600 0.006 0.000 0.994 232 E CA 0.738 57.190 56.400 0.087 0.000 0.801 232 E CB -0.157 29.700 29.700 0.262 0.000 0.743 232 E HN 0.522 nan 8.360 nan 0.000 0.453 233 I N 0.766 121.211 120.570 -0.208 0.000 2.202 233 I HA -0.264 3.905 4.170 -0.000 0.000 0.242 233 I C 2.240 178.243 176.117 -0.190 0.000 1.091 233 I CA 0.975 62.027 61.300 -0.413 0.000 1.368 233 I CB -0.153 37.492 38.000 -0.591 0.000 1.058 233 I HN 0.105 nan 8.210 nan 0.000 0.410 234 L N 0.103 121.251 121.223 -0.125 0.000 2.141 234 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 234 L C 2.365 179.196 176.870 -0.065 0.000 1.094 234 L CA 0.909 55.703 54.840 -0.075 0.000 0.763 234 L CB -0.480 41.548 42.059 -0.052 0.000 0.908 234 L HN 0.174 nan 8.230 nan 0.000 0.437 235 E N 0.468 120.638 120.200 -0.051 0.000 2.409 235 E HA -0.104 4.246 4.350 -0.000 0.000 0.198 235 E C 1.566 178.132 176.600 -0.057 0.000 1.024 235 E CA 0.846 57.221 56.400 -0.042 0.000 0.861 235 E CB 0.060 29.753 29.700 -0.012 0.000 0.788 235 E HN 0.425 nan 8.360 nan 0.000 0.521 236 L N -0.281 120.906 121.223 -0.059 0.000 2.857 236 L HA 0.422 4.761 4.340 -0.000 0.000 0.249 236 L C 0.284 177.093 176.870 -0.101 0.000 1.172 236 L CA -0.413 54.383 54.840 -0.073 0.000 0.980 236 L CB 0.292 42.356 42.059 0.009 0.000 1.299 236 L HN -0.020 nan 8.230 nan 0.000 0.535 237 A N 0.268 123.030 122.820 -0.096 0.000 2.545 237 A HA 0.418 4.738 4.320 -0.000 0.000 0.253 237 A C 1.335 178.841 177.584 -0.130 0.000 1.074 237 A CA 1.048 53.046 52.037 -0.064 0.000 0.760 237 A CB -0.167 18.803 19.000 -0.049 0.000 1.005 237 A HN 0.616 nan 8.150 nan 0.000 0.506 238 G N 0.748 109.522 108.800 -0.042 0.000 2.316 238 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.203 238 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.203 238 G C 0.676 175.523 174.900 -0.089 0.000 0.999 238 G CA 0.015 45.075 45.100 -0.067 0.000 0.649 238 G HN 1.408 nan 8.290 nan 0.000 0.489 239 C N 2.457 121.672 119.300 -0.142 0.000 2.611 239 C HA 0.368 4.828 4.460 -0.000 0.000 0.416 239 C C 2.090 177.148 174.990 0.113 0.000 1.366 239 C CA 0.727 59.716 59.018 -0.048 0.000 1.761 239 C CB -0.294 27.433 27.740 -0.021 0.000 2.619 239 C HN 0.540 nan 8.230 nan 0.000 0.606 240 D N 2.469 123.005 120.400 0.228 0.000 2.154 240 D HA -0.130 4.510 4.640 -0.000 0.000 0.190 240 D C 0.905 177.269 176.300 0.108 0.000 1.003 240 D CA 1.718 55.819 54.000 0.168 0.000 0.849 240 D CB 0.014 40.899 40.800 0.141 0.000 0.942 240 D HN 0.698 nan 8.370 nan 0.000 0.446 241 R N -0.928 119.630 120.500 0.096 0.000 2.808 241 R HA 0.722 5.062 4.340 -0.000 0.000 0.272 241 R C -0.839 175.508 176.300 0.079 0.000 0.995 241 R CA -0.751 55.395 56.100 0.077 0.000 0.917 241 R CB 2.154 32.500 30.300 0.076 0.000 1.217 241 R HN -0.060 nan 8.270 nan 0.000 0.471 242 L N 0.533 121.796 121.223 0.068 0.000 2.470 242 L HA 0.374 4.713 4.340 -0.000 0.000 0.268 242 L C -0.551 176.371 176.870 0.087 0.000 0.964 242 L CA -0.693 54.206 54.840 0.097 0.000 0.839 242 L CB 2.569 44.645 42.059 0.030 0.000 1.276 242 L HN 0.570 nan 8.230 nan 0.000 0.403 243 T N 4.485 119.125 114.554 0.142 0.000 2.767 243 T HA 0.738 5.088 4.350 -0.000 0.000 0.284 243 T C -0.603 174.194 174.700 0.161 0.000 0.973 243 T CA -0.152 62.009 62.100 0.102 0.000 0.996 243 T CB 0.152 69.058 68.868 0.064 0.000 0.927 243 T HN 0.351 nan 8.240 nan 0.000 0.456 244 I N 3.848 124.456 120.570 0.064 0.000 2.533 244 I HA 0.548 4.718 4.170 -0.000 0.000 0.290 244 I C 0.458 176.568 176.117 -0.012 0.000 1.056 244 I CA -1.387 59.934 61.300 0.035 0.000 1.057 244 I CB 1.938 39.870 38.000 -0.114 0.000 1.240 244 I HN 0.688 nan 8.210 nan 0.000 0.423 245 A N 6.907 129.736 122.820 0.015 0.000 2.425 245 A HA 0.360 4.679 4.320 -0.000 0.000 0.242 245 A C -1.790 175.746 177.584 -0.080 0.000 1.077 245 A CA -0.877 51.154 52.037 -0.010 0.000 0.781 245 A CB -0.184 18.829 19.000 0.022 0.000 1.020 245 A HN 0.582 nan 8.150 nan 0.000 0.494 246 P HA -0.140 nan 4.420 nan 0.000 0.216 246 P C 1.573 178.817 177.300 -0.093 0.000 1.150 246 P CA 2.023 65.058 63.100 -0.108 0.000 0.843 246 P CB 0.019 31.756 31.700 0.063 0.000 0.787 247 T N -0.515 114.022 114.554 -0.028 0.000 2.720 247 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 247 T C 1.665 176.340 174.700 -0.041 0.000 1.037 247 T CA 1.187 63.281 62.100 -0.010 0.000 1.144 247 T CB -0.805 68.069 68.868 0.009 0.000 0.864 247 T HN 0.094 nan 8.240 nan 0.000 0.444 248 L N 0.073 121.255 121.223 -0.068 0.000 2.179 248 L HA 0.106 4.446 4.340 -0.000 0.000 0.208 248 L C 2.395 179.168 176.870 -0.162 0.000 1.096 248 L CA 0.607 55.392 54.840 -0.091 0.000 0.779 248 L CB -0.496 41.518 42.059 -0.075 0.000 0.922 248 L HN 0.239 nan 8.230 nan 0.000 0.443 249 L N 0.187 121.248 121.223 -0.271 0.000 2.046 249 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 249 L C 2.700 179.384 176.870 -0.309 0.000 1.077 249 L CA 1.439 56.011 54.840 -0.448 0.000 0.747 249 L CB -0.476 40.995 42.059 -0.980 0.000 0.896 249 L HN 0.261 nan 8.230 nan 0.000 0.432 250 K N 0.543 120.838 120.400 -0.175 0.000 2.026 250 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 250 K C 1.932 178.549 176.600 0.028 0.000 1.048 250 K CA 1.630 57.960 56.287 0.071 0.000 0.929 250 K CB 0.004 32.578 32.500 0.124 0.000 0.713 250 K HN 0.318 nan 8.250 nan 0.000 0.439 251 E N 0.548 120.740 120.200 -0.014 0.000 2.110 251 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 251 E C 2.112 178.700 176.600 -0.020 0.000 0.988 251 E CA 1.223 57.616 56.400 -0.012 0.000 0.804 251 E CB -0.086 29.601 29.700 -0.021 0.000 0.745 251 E HN 0.315 nan 8.360 nan 0.000 0.458 252 L N 0.595 121.790 121.223 -0.047 0.000 2.027 252 L HA -0.160 4.180 4.340 -0.000 0.000 0.206 252 L C 2.620 179.484 176.870 -0.010 0.000 1.074 252 L CA 1.059 55.872 54.840 -0.045 0.000 0.745 252 L CB -0.480 41.531 42.059 -0.081 0.000 0.898 252 L HN 0.137 nan 8.230 nan 0.000 0.433 253 A N -0.316 122.513 122.820 0.016 0.000 1.972 253 A HA -0.196 4.123 4.320 -0.000 0.000 0.219 253 A C 2.049 179.658 177.584 0.042 0.000 1.169 253 A CA 1.538 53.608 52.037 0.055 0.000 0.635 253 A CB -0.367 18.718 19.000 0.142 0.000 0.810 253 A HN 0.481 nan 8.150 nan 0.000 0.446 254 E N -0.326 119.895 120.200 0.035 0.000 2.489 254 E HA 0.076 4.425 4.350 -0.000 0.000 0.193 254 E C 0.206 176.814 176.600 0.014 0.000 1.057 254 E CA -0.049 56.367 56.400 0.026 0.000 0.866 254 E CB 0.205 29.922 29.700 0.028 0.000 0.916 254 E HN 0.372 nan 8.360 nan 0.000 0.500 255 S N 1.397 117.102 115.700 0.008 0.000 2.475 255 S HA 0.090 4.560 4.470 -0.000 0.000 0.281 255 S C -0.286 174.317 174.600 0.004 0.000 1.198 255 S CA -0.708 57.494 58.200 0.003 0.000 1.063 255 S CB 0.598 63.796 63.200 -0.004 0.000 0.972 255 S HN -0.023 nan 8.310 nan 0.000 0.486 256 E N 2.272 122.475 120.200 0.005 0.000 2.313 256 E HA 0.586 4.936 4.350 -0.000 0.000 0.272 256 E C 0.428 177.032 176.600 0.006 0.000 1.038 256 E CA -0.044 56.359 56.400 0.006 0.000 0.863 256 E CB 1.262 30.965 29.700 0.006 0.000 1.060 256 E HN 1.027 nan 8.360 nan 0.000 0.402 257 G N 0.413 109.218 108.800 0.007 0.000 2.885 257 G HA2 0.206 4.165 3.960 -0.000 0.000 0.685 257 G HA3 0.206 4.165 3.960 -0.000 0.000 0.685 257 G C -0.333 174.577 174.900 0.017 0.000 1.216 257 G CA -0.534 44.572 45.100 0.011 0.000 0.790 257 G HN 0.630 nan 8.290 nan 0.000 0.631 258 A N 1.602 124.436 122.820 0.023 0.000 2.386 258 A HA 0.806 5.126 4.320 -0.000 0.000 0.246 258 A C 0.976 178.595 177.584 0.058 0.000 1.089 258 A CA 0.491 52.553 52.037 0.041 0.000 0.790 258 A CB 0.231 19.258 19.000 0.045 0.000 1.042 258 A HN 2.178 nan 8.150 nan 0.000 0.497 259 I N -1.874 118.760 120.570 0.107 0.000 3.002 259 I HA 0.721 4.891 4.170 -0.000 0.000 0.310 259 I C -0.226 175.972 176.117 0.136 0.000 1.087 259 I CA -0.906 60.454 61.300 0.101 0.000 1.017 259 I CB 2.092 40.148 38.000 0.094 0.000 1.226 259 I HN 0.878 nan 8.210 nan 0.000 0.443 260 E N 3.788 123.986 120.200 -0.004 0.000 2.250 260 E HA 0.365 4.715 4.350 -0.000 0.000 0.269 260 E C -0.669 175.669 176.600 -0.437 0.000 1.018 260 E CA -0.970 55.342 56.400 -0.147 0.000 0.873 260 E CB 1.649 31.285 29.700 -0.107 0.000 1.134 260 E HN 0.673 nan 8.360 nan 0.000 0.403 261 R N 1.446 121.441 120.500 -0.843 0.000 2.401 261 R HA 0.049 4.389 4.340 -0.000 0.000 0.299 261 R C 0.300 176.374 176.300 -0.377 0.000 1.064 261 R CA -0.142 55.443 56.100 -0.858 0.000 1.000 261 R CB 0.533 30.307 30.300 -0.876 0.000 0.973 261 R HN 0.539 nan 8.270 nan 0.000 0.438 262 K N 3.377 123.611 120.400 -0.278 0.000 2.350 262 K HA 0.098 4.417 4.320 -0.000 0.000 0.196 262 K C -0.137 176.366 176.600 -0.161 0.000 1.084 262 K CA 0.207 56.389 56.287 -0.176 0.000 0.967 262 K CB 0.247 32.664 32.500 -0.138 0.000 0.950 262 K HN 0.319 nan 8.250 nan 0.000 0.512 263 L N 1.684 122.772 121.223 -0.225 0.000 2.294 263 L HA 0.318 4.658 4.340 -0.000 0.000 0.283 263 L C -0.963 175.773 176.870 -0.222 0.000 1.015 263 L CA -0.035 54.615 54.840 -0.316 0.000 0.831 263 L CB 1.340 43.047 42.059 -0.587 0.000 1.217 263 L HN -0.067 nan 8.230 nan 0.000 0.420 264 S N 3.285 119.002 115.700 0.027 0.000 2.607 264 S HA 0.572 5.042 4.470 -0.000 0.000 0.273 264 S C -1.826 173.015 174.600 0.401 0.000 1.148 264 S CA -0.543 57.796 58.200 0.231 0.000 0.833 264 S CB 1.863 65.117 63.200 0.090 0.000 1.130 264 S HN 0.358 nan 8.310 nan 0.000 0.470 265 Y N 1.998 122.438 120.300 0.234 0.000 2.322 265 Y HA 0.489 5.039 4.550 -0.000 0.000 0.324 265 Y C -0.613 175.323 175.900 0.060 0.000 1.027 265 Y CA -0.531 57.645 58.100 0.126 0.000 1.179 265 Y CB 1.149 39.655 38.460 0.076 0.000 1.136 265 Y HN 0.677 nan 8.280 nan 0.000 0.449 266 T N 2.712 116.972 114.554 -0.490 0.000 2.963 266 T HA 0.862 5.211 4.350 -0.000 0.000 0.343 266 T C 0.041 174.385 174.700 -0.593 0.000 1.146 266 T CA -0.084 61.778 62.100 -0.397 0.000 1.016 266 T CB 0.649 69.408 68.868 -0.183 0.000 1.046 266 T HN 1.080 nan 8.240 nan 0.000 0.496 267 G N 1.360 109.764 108.800 -0.661 0.000 2.340 267 G HA2 0.444 4.404 3.960 -0.000 0.000 0.299 267 G HA3 0.444 4.404 3.960 -0.000 0.000 0.299 267 G C -1.963 172.839 174.900 -0.163 0.000 1.291 267 G CA -0.893 43.869 45.100 -0.562 0.000 0.841 267 G HN 0.686 nan 8.290 nan 0.000 0.500 268 E N -0.494 119.718 120.200 0.021 0.000 2.242 268 E HA 0.512 4.862 4.350 -0.000 0.000 0.275 268 E C -0.316 176.347 176.600 0.104 0.000 1.002 268 E CA -0.611 55.823 56.400 0.057 0.000 0.841 268 E CB 1.773 31.479 29.700 0.009 0.000 1.109 268 E HN 0.231 nan 8.360 nan 0.000 0.394 269 V N 5.691 125.617 119.914 0.019 0.000 2.421 269 V HA 0.048 4.168 4.120 -0.000 0.000 0.271 269 V C 0.377 176.400 176.094 -0.118 0.000 1.031 269 V CA -0.033 62.220 62.300 -0.078 0.000 1.032 269 V CB 0.225 31.995 31.823 -0.088 0.000 1.009 269 V HN 0.527 nan 8.190 nan 0.000 0.477 270 K N 3.467 123.731 120.400 -0.225 0.000 2.098 270 K HA 0.641 4.961 4.320 -0.000 0.000 0.257 270 K C 0.317 176.861 176.600 -0.093 0.000 0.999 270 K CA -0.328 55.847 56.287 -0.187 0.000 0.924 270 K CB 1.236 33.549 32.500 -0.312 0.000 1.028 270 K HN 0.678 nan 8.250 nan 0.000 0.466 271 A N 2.292 125.109 122.820 -0.006 0.000 2.462 271 A HA 0.192 4.511 4.320 -0.000 0.000 0.243 271 A C 0.073 177.733 177.584 0.128 0.000 1.076 271 A CA -0.121 51.934 52.037 0.031 0.000 0.773 271 A CB 0.099 19.113 19.000 0.024 0.000 1.010 271 A HN 0.590 nan 8.150 nan 0.000 0.493 272 R N 1.757 122.286 120.500 0.048 0.000 2.500 272 R HA 0.447 4.786 4.340 -0.000 0.000 0.275 272 R C -1.961 174.365 176.300 0.043 0.000 1.051 272 R CA -1.293 54.812 56.100 0.010 0.000 1.088 272 R CB 0.214 30.487 30.300 -0.044 0.000 1.063 272 R HN 0.678 nan 8.270 nan 0.000 0.511 273 P HA 0.139 nan 4.420 nan 0.000 0.275 273 P C -0.765 176.584 177.300 0.082 0.000 1.266 273 P CA -0.541 62.611 63.100 0.086 0.000 0.793 273 P CB 0.438 32.212 31.700 0.124 0.000 1.074 274 A N 1.221 124.087 122.820 0.077 0.000 2.492 274 A HA 0.064 4.384 4.320 -0.000 0.000 0.236 274 A C 0.596 178.235 177.584 0.092 0.000 1.078 274 A CA -0.062 52.019 52.037 0.073 0.000 0.773 274 A CB -0.353 18.685 19.000 0.064 0.000 1.023 274 A HN 0.487 nan 8.150 nan 0.000 0.504 275 R N 0.243 120.797 120.500 0.090 0.000 2.543 275 R HA 0.196 4.536 4.340 -0.000 0.000 0.277 275 R C 0.090 176.466 176.300 0.127 0.000 1.074 275 R CA -0.176 55.988 56.100 0.106 0.000 1.076 275 R CB 0.461 30.818 30.300 0.096 0.000 0.993 275 R HN 0.713 nan 8.270 nan 0.000 0.459 276 I N 2.776 123.439 120.570 0.156 0.000 2.598 276 I HA -0.077 4.093 4.170 -0.000 0.000 0.284 276 I C 0.795 177.039 176.117 0.211 0.000 1.140 276 I CA 0.426 61.836 61.300 0.183 0.000 1.420 276 I CB 0.685 38.821 38.000 0.227 0.000 1.387 276 I HN 0.711 nan 8.210 nan 0.000 0.553 277 T N 2.098 116.724 114.554 0.121 0.000 2.828 277 T HA 0.122 4.472 4.350 -0.000 0.000 0.290 277 T C 1.006 175.585 174.700 -0.202 0.000 1.019 277 T CA -0.327 61.802 62.100 0.049 0.000 1.031 277 T CB 1.338 70.212 68.868 0.010 0.000 1.001 277 T HN 0.787 nan 8.240 nan 0.000 0.531 278 E N 0.606 120.476 120.200 -0.550 0.000 2.097 278 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 278 E C 2.138 178.429 176.600 -0.515 0.000 1.000 278 E CA 1.563 57.210 56.400 -1.255 0.000 0.804 278 E CB -0.310 28.700 29.700 -1.150 0.000 0.740 278 E HN 0.709 nan 8.360 nan 0.000 0.454 279 S N 0.451 116.004 115.700 -0.245 0.000 2.368 279 S HA -0.168 4.301 4.470 -0.000 0.000 0.225 279 S C 1.717 176.323 174.600 0.011 0.000 1.030 279 S CA 1.400 59.546 58.200 -0.089 0.000 0.999 279 S CB -0.218 62.948 63.200 -0.057 0.000 0.844 279 S HN 0.337 nan 8.310 nan 0.000 0.459 280 E N 0.202 120.415 120.200 0.021 0.000 2.110 280 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 280 E C 1.756 178.447 176.600 0.152 0.000 0.988 280 E CA 1.042 57.509 56.400 0.112 0.000 0.804 280 E CB -0.225 29.535 29.700 0.100 0.000 0.745 280 E HN 0.580 nan 8.360 nan 0.000 0.458 281 F N 1.397 121.311 119.950 -0.060 0.000 2.102 281 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 281 F C 1.857 177.661 175.800 0.006 0.000 1.105 281 F CA 1.317 59.301 58.000 -0.028 0.000 1.239 281 F CB -0.107 38.822 39.000 -0.118 0.000 0.991 281 F HN -0.093 nan 8.300 nan 0.000 0.474 282 L N -0.421 120.841 121.223 0.064 0.000 2.046 282 L HA -0.259 4.080 4.340 -0.000 0.000 0.208 282 L C 2.570 179.427 176.870 -0.022 0.000 1.077 282 L CA 1.623 56.467 54.840 0.008 0.000 0.747 282 L CB -1.090 41.011 42.059 0.069 0.000 0.896 282 L HN 0.525 nan 8.230 nan 0.000 0.432 283 W N 1.265 122.514 121.300 -0.085 0.000 2.333 283 W HA -0.261 4.399 4.660 -0.000 0.000 0.316 283 W C 2.304 178.766 176.519 -0.095 0.000 1.215 283 W CA 1.821 59.122 57.345 -0.072 0.000 1.278 283 W CB -0.231 29.199 29.460 -0.050 0.000 1.154 283 W HN 0.268 nan 8.180 nan 0.000 0.486 284 Q N -1.143 118.567 119.800 -0.151 0.000 2.123 284 Q HA -0.267 4.072 4.340 -0.000 0.000 0.199 284 Q C 2.131 177.943 176.000 -0.313 0.000 0.966 284 Q CA 1.915 57.586 55.803 -0.219 0.000 0.845 284 Q CB -0.599 28.135 28.738 -0.008 0.000 0.907 284 Q HN 0.434 nan 8.270 nan 0.000 0.439 285 H N 1.078 119.858 119.070 -0.483 0.000 2.353 285 H HA -0.028 4.528 4.556 -0.000 0.000 0.300 285 H C 1.479 176.583 175.328 -0.374 0.000 1.090 285 H CA 1.550 57.314 56.048 -0.473 0.000 1.327 285 H CB 0.151 29.494 29.762 -0.698 0.000 1.383 285 H HN 0.147 nan 8.280 nan 0.000 0.508 286 N N 0.132 118.589 118.700 -0.405 0.000 2.467 286 N HA -0.085 4.655 4.740 -0.000 0.000 0.184 286 N C 1.102 176.298 175.510 -0.524 0.000 1.106 286 N CA 0.231 53.029 53.050 -0.420 0.000 0.892 286 N CB 0.185 38.510 38.487 -0.271 0.000 0.969 286 N HN 0.513 nan 8.380 nan 0.000 0.454 287 Q N 0.500 119.929 119.800 -0.618 0.000 2.369 287 Q HA -0.048 4.292 4.340 -0.000 0.000 0.206 287 Q C -0.049 175.726 176.000 -0.375 0.000 0.963 287 Q CA 0.745 56.227 55.803 -0.536 0.000 0.894 287 Q CB -0.043 28.389 28.738 -0.511 0.000 0.965 287 Q HN 0.246 nan 8.270 nan 0.000 0.475 288 D N 0.514 120.663 120.400 -0.417 0.000 2.473 288 D HA 0.110 4.750 4.640 -0.000 0.000 0.226 288 D C -1.809 174.189 176.300 -0.503 0.000 1.089 288 D CA -2.129 51.628 54.000 -0.405 0.000 0.883 288 D CB 1.421 41.994 40.800 -0.379 0.000 1.029 288 D HN -0.068 nan 8.370 nan 0.000 0.517 289 P HA -0.147 nan 4.420 nan 0.000 0.221 289 P C 1.675 178.492 177.300 -0.805 0.000 1.150 289 P CA 0.382 63.210 63.100 -0.454 0.000 0.800 289 P CB 0.266 31.842 31.700 -0.206 0.000 0.787 290 M N 0.714 119.457 119.600 -1.428 0.000 2.086 290 M HA -0.111 4.369 4.480 -0.000 0.000 0.261 290 M C 1.981 177.693 176.300 -0.979 0.000 1.067 290 M CA 2.276 56.413 55.300 -1.938 0.000 1.116 290 M CB -1.302 30.228 32.600 -1.784 0.000 1.348 290 M HN -0.083 nan 8.290 nan 0.000 0.407 291 A N -0.382 122.035 122.820 -0.672 0.000 1.930 291 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 291 A C 2.234 179.556 177.584 -0.436 0.000 1.175 291 A CA 1.591 53.356 52.037 -0.453 0.000 0.627 291 A CB -1.028 17.765 19.000 -0.345 0.000 0.815 291 A HN 0.400 nan 8.150 nan 0.000 0.443 292 V N 0.694 120.293 119.914 -0.525 0.000 2.255 292 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 292 V C 2.444 178.437 176.094 -0.168 0.000 1.051 292 V CA 2.612 64.741 62.300 -0.285 0.000 1.018 292 V CB -0.728 30.928 31.823 -0.278 0.000 0.641 292 V HN 0.734 nan 8.190 nan 0.000 0.445 293 D N -0.040 120.214 120.400 -0.243 0.000 2.078 293 D HA -0.171 4.469 4.640 -0.000 0.000 0.193 293 D C 2.150 178.310 176.300 -0.233 0.000 0.990 293 D CA 1.344 55.249 54.000 -0.158 0.000 0.827 293 D CB -0.105 40.667 40.800 -0.047 0.000 0.975 293 D HN 0.176 nan 8.370 nan 0.000 0.451 294 K N -0.007 120.107 120.400 -0.475 0.000 2.155 294 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 294 K C 2.066 178.331 176.600 -0.560 0.000 1.052 294 K CA 0.218 56.075 56.287 -0.716 0.000 0.948 294 K CB -0.775 30.803 32.500 -1.536 0.000 0.728 294 K HN 0.250 nan 8.250 nan 0.000 0.448 295 L N 1.320 122.363 121.223 -0.301 0.000 1.994 295 L HA -0.074 4.265 4.340 -0.000 0.000 0.208 295 L C 2.173 179.061 176.870 0.031 0.000 1.071 295 L CA 2.112 56.989 54.840 0.061 0.000 0.745 295 L CB -1.043 41.147 42.059 0.218 0.000 0.892 295 L HN 0.148 nan 8.230 nan 0.000 0.431 296 A N -0.821 122.025 122.820 0.044 0.000 1.908 296 A HA -0.285 4.034 4.320 -0.000 0.000 0.218 296 A C 2.340 179.937 177.584 0.022 0.000 1.181 296 A CA 1.899 53.990 52.037 0.089 0.000 0.627 296 A CB -0.811 18.233 19.000 0.074 0.000 0.818 296 A HN 0.668 nan 8.150 nan 0.000 0.445 297 E N -0.562 119.609 120.200 -0.048 0.000 2.072 297 E HA -0.101 4.248 4.350 -0.000 0.000 0.191 297 E C 2.061 178.592 176.600 -0.115 0.000 0.985 297 E CA 1.087 57.444 56.400 -0.071 0.000 0.801 297 E CB -0.457 29.187 29.700 -0.093 0.000 0.750 297 E HN 0.487 nan 8.360 nan 0.000 0.452 298 G N 1.198 109.903 108.800 -0.158 0.000 2.402 298 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 298 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 298 G C 1.599 176.292 174.900 -0.346 0.000 1.162 298 G CA 0.829 45.739 45.100 -0.317 0.000 0.777 298 G HN 0.252 nan 8.290 nan 0.000 0.539 299 I N 0.138 120.646 120.570 -0.103 0.000 2.179 299 I HA -0.177 3.992 4.170 -0.000 0.000 0.242 299 I C 3.063 179.210 176.117 0.051 0.000 1.088 299 I CA 0.997 62.309 61.300 0.020 0.000 1.357 299 I CB -0.194 37.827 38.000 0.034 0.000 1.051 299 I HN 0.085 nan 8.210 nan 0.000 0.409 300 R N 0.847 121.364 120.500 0.028 0.000 2.083 300 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 300 R C 2.335 178.652 176.300 0.029 0.000 1.137 300 R CA 1.500 57.624 56.100 0.040 0.000 0.951 300 R CB -0.331 29.983 30.300 0.023 0.000 0.851 300 R HN 0.374 nan 8.270 nan 0.000 0.434 301 K N -0.325 120.053 120.400 -0.037 0.000 2.057 301 K HA -0.102 4.217 4.320 -0.000 0.000 0.207 301 K C 1.941 178.605 176.600 0.107 0.000 1.049 301 K CA 1.212 57.487 56.287 -0.021 0.000 0.931 301 K CB -0.135 32.297 32.500 -0.114 0.000 0.714 301 K HN 0.048 nan 8.250 nan 0.000 0.440 302 F N 0.950 120.928 119.950 0.048 0.000 2.234 302 F HA -0.045 4.482 4.527 -0.000 0.000 0.299 302 F C 2.398 178.220 175.800 0.037 0.000 1.087 302 F CA 0.485 58.511 58.000 0.043 0.000 1.340 302 F CB -0.969 38.055 39.000 0.040 0.000 1.031 302 F HN 0.010 nan 8.300 nan 0.000 0.500 303 A N 0.180 123.134 122.820 0.223 0.000 1.930 303 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 303 A C 2.327 179.978 177.584 0.110 0.000 1.175 303 A CA 1.257 53.378 52.037 0.140 0.000 0.627 303 A CB -0.953 18.115 19.000 0.113 0.000 0.815 303 A HN 0.329 nan 8.150 nan 0.000 0.443 304 I N -0.001 120.632 120.570 0.106 0.000 2.226 304 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 304 I C 1.794 177.963 176.117 0.088 0.000 1.100 304 I CA 1.416 62.765 61.300 0.083 0.000 1.374 304 I CB -0.429 37.612 38.000 0.069 0.000 1.057 304 I HN 0.259 nan 8.210 nan 0.000 0.413 305 D N 0.310 120.782 120.400 0.120 0.000 2.123 305 D HA -0.242 4.397 4.640 -0.000 0.000 0.196 305 D C 2.078 178.424 176.300 0.076 0.000 0.992 305 D CA 1.216 55.281 54.000 0.108 0.000 0.833 305 D CB -0.269 40.623 40.800 0.154 0.000 0.954 305 D HN 0.275 nan 8.370 nan 0.000 0.455 306 Q N 0.972 120.820 119.800 0.079 0.000 2.061 306 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 306 Q C 1.834 177.863 176.000 0.048 0.000 0.984 306 Q CA 1.548 57.383 55.803 0.053 0.000 0.846 306 Q CB -0.098 28.673 28.738 0.055 0.000 0.902 306 Q HN 0.315 nan 8.270 nan 0.000 0.421 307 E N -0.300 119.932 120.200 0.053 0.000 2.077 307 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 307 E C 1.935 178.558 176.600 0.040 0.000 0.989 307 E CA 1.373 57.800 56.400 0.045 0.000 0.800 307 E CB -0.014 29.713 29.700 0.045 0.000 0.746 307 E HN 0.276 nan 8.360 nan 0.000 0.452 308 K N 0.570 120.996 120.400 0.043 0.000 2.057 308 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 308 K C 2.228 178.849 176.600 0.035 0.000 1.049 308 K CA 0.798 57.108 56.287 0.038 0.000 0.931 308 K CB -0.172 32.353 32.500 0.041 0.000 0.714 308 K HN 0.135 nan 8.250 nan 0.000 0.440 309 L N 1.509 122.754 121.223 0.036 0.000 2.012 309 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 309 L C 2.136 179.025 176.870 0.031 0.000 1.073 309 L CA 1.701 56.559 54.840 0.031 0.000 0.748 309 L CB -0.242 41.833 42.059 0.027 0.000 0.891 309 L HN 0.313 nan 8.230 nan 0.000 0.431 310 E N -0.381 119.838 120.200 0.031 0.000 2.110 310 E HA -0.300 4.050 4.350 -0.000 0.000 0.193 310 E C 2.028 178.645 176.600 0.028 0.000 0.988 310 E CA 1.251 57.669 56.400 0.030 0.000 0.804 310 E CB 0.015 29.733 29.700 0.030 0.000 0.745 310 E HN 0.210 nan 8.360 nan 0.000 0.458 311 K N 1.107 121.524 120.400 0.028 0.000 2.057 311 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 311 K C 1.894 178.509 176.600 0.024 0.000 1.049 311 K CA 1.382 57.684 56.287 0.025 0.000 0.931 311 K CB -0.161 32.354 32.500 0.025 0.000 0.714 311 K HN 0.058 nan 8.250 nan 0.000 0.440 312 M N -0.204 119.411 119.600 0.026 0.000 2.086 312 M HA -0.128 4.352 4.480 -0.000 0.000 0.261 312 M C 1.862 178.179 176.300 0.027 0.000 1.067 312 M CA 1.281 56.597 55.300 0.026 0.000 1.116 312 M CB -0.218 32.399 32.600 0.028 0.000 1.348 312 M HN 0.105 nan 8.290 nan 0.000 0.407 313 I N -0.023 120.564 120.570 0.030 0.000 2.286 313 I HA -0.180 3.989 4.170 -0.000 0.000 0.248 313 I C 2.519 178.653 176.117 0.028 0.000 1.115 313 I CA 1.637 62.956 61.300 0.032 0.000 1.392 313 I CB -1.720 36.301 38.000 0.036 0.000 1.065 313 I HN 0.341 nan 8.210 nan 0.000 0.418 314 G N 0.585 109.400 108.800 0.025 0.000 2.422 314 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 314 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 314 G C 1.204 176.115 174.900 0.019 0.000 1.146 314 G CA 0.582 45.695 45.100 0.021 0.000 0.769 314 G HN 0.309 nan 8.290 nan 0.000 0.547 315 D N 0.131 120.543 120.400 0.020 0.000 2.350 315 D HA 0.008 4.647 4.640 -0.000 0.000 0.216 315 D C 2.276 178.586 176.300 0.018 0.000 0.968 315 D CA 0.362 54.373 54.000 0.018 0.000 0.894 315 D CB 0.104 40.914 40.800 0.018 0.000 0.909 315 D HN 0.328 nan 8.370 nan 0.000 0.520 316 L N -0.326 120.910 121.223 0.021 0.000 2.590 316 L HA 0.183 4.523 4.340 -0.000 0.000 0.227 316 L C 1.078 177.960 176.870 0.019 0.000 1.099 316 L CA -0.019 54.834 54.840 0.021 0.000 0.872 316 L CB 0.299 42.373 42.059 0.026 0.000 1.088 316 L HN -0.067 nan 8.230 nan 0.000 0.479 317 L N 0.000 121.234 121.223 0.018 0.000 2.949 317 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 317 L CA 0.000 54.848 54.840 0.013 0.000 0.813 317 L CB 0.000 42.066 42.059 0.012 0.000 0.961 317 L HN 0.000 nan 8.230 nan 0.000 0.502