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 1b4k_1_B DATA FIRST_RESID 6 DATA SEQUENCE ANRAYPYTRL RRNRRDDFSR RLVRENVLTV DDLILPVFVL DGVNQRESIP DATA SEQUENCE SMPGVERLSI DQLLIEAEEW VALGIPALAL FPVTPVEKKS LDAAEAYNPE DATA SEQUENCE GIAQRATRAL RERFPELGII TDVALDPFTT HGQDGILDDD GYVLNDVSID DATA SEQUENCE VLVRQALSHA EAGAQVVAPS DMMDGRIGAI REALESAGHT NVRIMAYSAK DATA SEQUENCE YASAYYGPFR DAVGSXXXXX XXXXXTYQMD PANSDEALHE VAADLAEGAD DATA SEQUENCE MVMVKPGMPY LDIVRRVKDE FRAPTFVYQV SGEYAMHMGA IQNGWLAESV DATA SEQUENCE ILESLTAFKR AGADGILTYF AKQAAEQLRR 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.572 177.584 -0.019 0.000 1.274 6 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 6 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 7 N N -0.705 117.984 118.700 -0.019 0.000 2.747 7 N HA -0.154 4.586 4.740 0.000 0.000 0.249 7 N C -0.378 175.115 175.510 -0.028 0.000 1.107 7 N CA 0.852 53.886 53.050 -0.028 0.000 0.707 7 N CB -1.114 37.345 38.487 -0.046 0.000 1.054 7 N HN 0.603 nan 8.380 nan 0.000 0.555 8 R N 0.870 121.367 120.500 -0.006 0.000 2.347 8 R HA 0.569 4.909 4.340 0.000 0.000 0.304 8 R C -0.033 176.289 176.300 0.036 0.000 1.072 8 R CA 0.275 56.383 56.100 0.012 0.000 0.980 8 R CB 0.912 31.226 30.300 0.023 0.000 0.986 8 R HN 0.238 nan 8.270 nan 0.000 0.448 9 A N 3.162 126.018 122.820 0.059 0.000 2.449 9 A HA 0.264 4.584 4.320 0.000 0.000 0.302 9 A C -1.454 176.245 177.584 0.193 0.000 1.048 9 A CA -0.773 51.329 52.037 0.109 0.000 0.708 9 A CB 0.896 19.940 19.000 0.074 0.000 1.274 9 A HN 0.738 nan 8.150 nan 0.000 0.410 10 Y N 4.119 124.465 120.300 0.078 0.000 2.497 10 Y HA 0.405 4.955 4.550 0.000 0.000 0.334 10 Y C -1.179 174.789 175.900 0.114 0.000 1.199 10 Y CA -0.568 57.579 58.100 0.079 0.000 1.425 10 Y CB 0.989 39.473 38.460 0.039 0.000 1.291 10 Y HN 0.519 nan 8.280 nan 0.000 0.562 11 P HA 0.036 nan 4.420 nan 0.000 0.268 11 P C 0.382 177.487 177.300 -0.325 0.000 1.329 11 P CA 0.532 63.113 63.100 -0.864 0.000 0.899 11 P CB 0.083 31.131 31.700 -1.087 0.000 1.378 12 Y N 1.047 121.242 120.300 -0.176 0.000 2.181 12 Y HA -0.064 4.486 4.550 0.000 0.000 0.288 12 Y C 1.196 177.063 175.900 -0.055 0.000 1.146 12 Y CA 1.326 59.370 58.100 -0.092 0.000 1.164 12 Y CB -0.932 37.495 38.460 -0.054 0.000 0.982 12 Y HN -0.129 nan 8.280 nan 0.000 0.515 13 T N 2.463 117.107 114.554 0.150 0.000 2.753 13 T HA 0.421 4.771 4.350 0.000 0.000 0.297 13 T C -0.301 174.464 174.700 0.107 0.000 0.981 13 T CA -0.608 61.554 62.100 0.102 0.000 0.956 13 T CB 0.392 69.318 68.868 0.098 0.000 0.936 13 T HN 0.037 nan 8.240 nan 0.000 0.463 14 R N 3.317 123.863 120.500 0.077 0.000 2.320 14 R HA 0.355 4.695 4.340 0.000 0.000 0.319 14 R C 0.898 177.237 176.300 0.065 0.000 0.969 14 R CA -0.497 55.667 56.100 0.108 0.000 0.857 14 R CB 0.959 31.305 30.300 0.077 0.000 1.160 14 R HN 0.583 nan 8.270 nan 0.000 0.491 15 L N 2.123 123.382 121.223 0.061 0.000 2.456 15 L HA -0.064 4.276 4.340 0.000 0.000 0.224 15 L C 1.898 178.774 176.870 0.009 0.000 1.148 15 L CA 1.138 55.994 54.840 0.027 0.000 0.825 15 L CB -0.175 41.897 42.059 0.021 0.000 0.937 15 L HN 0.439 nan 8.230 nan 0.000 0.450 16 R N -0.337 120.173 120.500 0.017 0.000 2.276 16 R HA -0.022 4.318 4.340 0.000 0.000 0.203 16 R C 2.205 178.497 176.300 -0.013 0.000 1.017 16 R CA 0.308 56.408 56.100 0.000 0.000 1.010 16 R CB -0.033 30.273 30.300 0.010 0.000 0.900 16 R HN 0.379 nan 8.270 nan 0.000 0.469 17 R N 0.475 120.970 120.500 -0.008 0.000 2.073 17 R HA -0.072 4.268 4.340 0.000 0.000 0.234 17 R C 1.564 177.829 176.300 -0.059 0.000 1.134 17 R CA 1.235 57.322 56.100 -0.022 0.000 0.952 17 R CB -0.284 30.010 30.300 -0.009 0.000 0.850 17 R HN 0.196 nan 8.270 nan 0.000 0.433 18 N N 0.830 119.491 118.700 -0.065 0.000 2.381 18 N HA -0.093 4.647 4.740 0.000 0.000 0.182 18 N C 1.349 176.777 175.510 -0.138 0.000 1.025 18 N CA 0.943 53.924 53.050 -0.115 0.000 0.888 18 N CB -0.057 38.380 38.487 -0.083 0.000 0.965 18 N HN 0.250 nan 8.380 nan 0.000 0.438 19 R N 0.240 120.686 120.500 -0.090 0.000 2.313 19 R HA 0.104 4.444 4.340 0.000 0.000 0.199 19 R C 1.713 177.963 176.300 -0.083 0.000 0.958 19 R CA 0.033 56.084 56.100 -0.083 0.000 1.047 19 R CB 0.134 30.404 30.300 -0.050 0.000 0.955 19 R HN 0.032 nan 8.270 nan 0.000 0.481 20 R N 1.284 121.730 120.500 -0.091 0.000 2.081 20 R HA -0.041 4.299 4.340 0.000 0.000 0.235 20 R C -0.144 176.119 176.300 -0.062 0.000 1.131 20 R CA 1.444 57.508 56.100 -0.060 0.000 0.960 20 R CB 0.153 30.430 30.300 -0.038 0.000 0.856 20 R HN 0.053 nan 8.270 nan 0.000 0.436 21 D N -1.311 119.007 120.400 -0.136 0.000 2.527 21 D HA 0.055 4.695 4.640 0.000 0.000 0.233 21 D C -0.312 175.900 176.300 -0.147 0.000 1.063 21 D CA -0.428 53.515 54.000 -0.095 0.000 0.880 21 D CB 1.676 42.467 40.800 -0.014 0.000 1.457 21 D HN -0.053 nan 8.370 nan 0.000 0.475 22 D N 0.452 120.838 120.400 -0.023 0.000 2.149 22 D HA -0.206 4.434 4.640 0.000 0.000 0.198 22 D C 1.913 178.196 176.300 -0.028 0.000 0.990 22 D CA 1.404 55.394 54.000 -0.017 0.000 0.839 22 D CB -0.078 40.747 40.800 0.042 0.000 0.948 22 D HN 0.469 nan 8.370 nan 0.000 0.460 23 F N 0.549 120.499 119.950 0.000 0.000 2.171 23 F HA -0.079 4.449 4.527 0.000 0.000 0.300 23 F C 2.289 178.090 175.800 0.000 0.000 1.090 23 F CA 1.543 59.544 58.000 0.000 0.000 1.293 23 F CB -1.112 37.889 39.000 0.000 0.000 1.013 23 F HN 0.011 nan 8.300 nan 0.000 0.486 24 S N 0.465 115.450 115.700 -1.192 0.000 2.446 24 S HA 0.015 4.485 4.470 0.000 0.000 0.225 24 S C 1.939 176.342 174.600 -0.329 0.000 1.016 24 S CA 0.253 57.984 58.200 -0.781 0.000 0.943 24 S CB -0.634 62.003 63.200 -0.939 0.000 0.786 24 S HN 0.486 nan 8.310 nan 0.000 0.508 25 R N 1.308 121.651 120.500 -0.261 0.000 2.096 25 R HA 0.079 4.419 4.340 0.000 0.000 0.235 25 R C 2.652 178.903 176.300 -0.082 0.000 1.127 25 R CA 1.386 57.406 56.100 -0.133 0.000 0.968 25 R CB -0.267 29.973 30.300 -0.100 0.000 0.861 25 R HN 0.449 nan 8.270 nan 0.000 0.440 26 R N 0.458 120.922 120.500 -0.060 0.000 2.092 26 R HA -0.039 4.301 4.340 0.000 0.000 0.231 26 R C 2.324 178.621 176.300 -0.005 0.000 1.119 26 R CA 1.015 57.106 56.100 -0.014 0.000 0.970 26 R CB -0.275 30.039 30.300 0.024 0.000 0.864 26 R HN 0.184 nan 8.270 nan 0.000 0.440 27 L N 0.568 121.787 121.223 -0.006 0.000 2.141 27 L HA -0.104 4.237 4.340 0.000 0.000 0.209 27 L C 2.123 178.990 176.870 -0.006 0.000 1.094 27 L CA 0.860 55.709 54.840 0.015 0.000 0.763 27 L CB -0.194 41.890 42.059 0.043 0.000 0.908 27 L HN 0.162 nan 8.230 nan 0.000 0.437 28 V N -3.138 116.757 119.914 -0.032 0.000 3.647 28 V HA 0.103 4.223 4.120 0.000 0.000 0.279 28 V C 1.218 177.298 176.094 -0.025 0.000 1.314 28 V CA -0.371 61.913 62.300 -0.027 0.000 1.125 28 V CB -0.612 31.188 31.823 -0.040 0.000 0.907 28 V HN 0.243 nan 8.190 nan 0.000 0.434 29 R N 1.476 121.961 120.500 -0.024 0.000 2.480 29 R HA 0.037 4.377 4.340 0.000 0.000 0.303 29 R C 0.970 177.261 176.300 -0.015 0.000 0.985 29 R CA 0.547 56.634 56.100 -0.022 0.000 1.051 29 R CB 0.339 30.627 30.300 -0.019 0.000 0.935 29 R HN 0.597 nan 8.270 nan 0.000 0.410 30 E N 2.482 122.673 120.200 -0.016 0.000 2.230 30 E HA 0.002 4.352 4.350 0.000 0.000 0.192 30 E C -0.048 176.545 176.600 -0.012 0.000 0.987 30 E CA 0.512 56.904 56.400 -0.013 0.000 0.841 30 E CB 0.256 29.947 29.700 -0.015 0.000 0.783 30 E HN 0.561 nan 8.360 nan 0.000 0.481 31 N N -0.077 118.615 118.700 -0.013 0.000 2.455 31 N HA 0.405 5.145 4.740 0.000 0.000 0.278 31 N C -1.721 173.782 175.510 -0.011 0.000 1.291 31 N CA -0.431 52.612 53.050 -0.012 0.000 0.780 31 N CB 3.042 41.521 38.487 -0.013 0.000 1.520 31 N HN -0.145 nan 8.380 nan 0.000 0.486 32 V N 1.224 121.132 119.914 -0.009 0.000 2.969 32 V HA 0.428 4.548 4.120 0.000 0.000 0.304 32 V C -1.415 174.677 176.094 -0.004 0.000 1.192 32 V CA -0.776 61.520 62.300 -0.007 0.000 0.962 32 V CB 2.327 34.147 31.823 -0.004 0.000 1.045 32 V HN 0.552 nan 8.190 nan 0.000 0.428 33 L N 6.084 127.306 121.223 -0.002 0.000 2.326 33 L HA 0.887 5.227 4.340 0.000 0.000 0.278 33 L C 0.286 177.158 176.870 0.002 0.000 1.092 33 L CA 1.113 55.956 54.840 0.004 0.000 0.810 33 L CB 1.635 43.700 42.059 0.009 0.000 1.153 33 L HN 1.008 nan 8.230 nan 0.000 0.439 34 T N 0.685 115.240 114.554 0.000 0.000 2.864 34 T HA 0.398 4.748 4.350 0.000 0.000 0.289 34 T C 0.837 175.538 174.700 0.000 0.000 1.082 34 T CA -0.417 61.684 62.100 0.001 0.000 1.009 34 T CB 1.067 69.935 68.868 -0.000 0.000 1.234 34 T HN 0.239 nan 8.240 nan 0.000 0.526 35 V N 1.050 120.966 119.914 0.003 0.000 2.913 35 V HA -0.066 4.054 4.120 0.000 0.000 0.260 35 V C 1.945 178.035 176.094 -0.007 0.000 1.098 35 V CA 1.626 63.926 62.300 -0.000 0.000 1.121 35 V CB -0.938 30.889 31.823 0.006 0.000 0.714 35 V HN 0.833 nan 8.190 nan 0.000 0.487 36 D N 0.425 120.822 120.400 -0.004 0.000 2.309 36 D HA -0.126 4.514 4.640 0.000 0.000 0.212 36 D C 1.506 177.800 176.300 -0.010 0.000 0.968 36 D CA 1.002 54.999 54.000 -0.004 0.000 0.882 36 D CB -0.169 40.629 40.800 -0.003 0.000 0.918 36 D HN 0.465 nan 8.370 nan 0.000 0.503 37 D N -0.303 120.086 120.400 -0.019 0.000 2.339 37 D HA 0.073 4.713 4.640 0.000 0.000 0.217 37 D C 0.534 176.813 176.300 -0.037 0.000 1.050 37 D CA 0.070 54.050 54.000 -0.034 0.000 0.856 37 D CB 0.745 41.527 40.800 -0.031 0.000 0.922 37 D HN 0.225 nan 8.370 nan 0.000 0.518 38 L N 0.986 122.186 121.223 -0.038 0.000 2.309 38 L HA 0.490 4.830 4.340 0.000 0.000 0.282 38 L C -0.067 176.740 176.870 -0.104 0.000 1.036 38 L CA -0.595 54.204 54.840 -0.069 0.000 0.806 38 L CB 2.085 44.106 42.059 -0.062 0.000 1.220 38 L HN -0.321 nan 8.230 nan 0.000 0.429 39 I N 3.928 124.401 120.570 -0.162 0.000 2.466 39 I HA 0.356 4.527 4.170 0.000 0.000 0.289 39 I C -0.719 175.202 176.117 -0.326 0.000 1.026 39 I CA -0.415 60.750 61.300 -0.225 0.000 1.078 39 I CB 2.434 40.295 38.000 -0.232 0.000 1.249 39 I HN 0.453 nan 8.210 nan 0.000 0.429 40 L N 8.820 129.818 121.223 -0.375 0.000 2.265 40 L HA 0.580 4.920 4.340 0.000 0.000 0.289 40 L C -2.471 174.116 176.870 -0.471 0.000 1.033 40 L CA -1.629 52.920 54.840 -0.485 0.000 0.814 40 L CB 1.492 43.143 42.059 -0.680 0.000 1.203 40 L HN 0.271 nan 8.230 nan 0.000 0.423 41 P HA 0.178 nan 4.420 nan 0.000 0.275 41 P C -1.264 175.857 177.300 -0.299 0.000 1.227 41 P CA -0.197 62.720 63.100 -0.305 0.000 0.781 41 P CB 1.383 32.861 31.700 -0.370 0.000 0.906 42 V N 0.068 119.850 119.914 -0.219 0.000 2.760 42 V HA 0.606 4.726 4.120 0.000 0.000 0.309 42 V C -1.155 174.823 176.094 -0.193 0.000 1.077 42 V CA -0.946 61.242 62.300 -0.187 0.000 0.910 42 V CB 1.540 33.344 31.823 -0.032 0.000 1.008 42 V HN 0.144 nan 8.190 nan 0.000 0.424 43 F N 3.264 123.327 119.950 0.189 0.000 2.391 43 F HA 0.705 5.232 4.527 0.000 0.000 0.359 43 F C 0.313 176.172 175.800 0.097 0.000 1.122 43 F CA -0.710 57.368 58.000 0.130 0.000 1.120 43 F CB 1.751 40.767 39.000 0.027 0.000 1.142 43 F HN 0.389 nan 8.300 nan 0.000 0.483 44 V N 5.486 125.540 119.914 0.233 0.000 2.398 44 V HA 0.387 4.507 4.120 0.000 0.000 0.286 44 V C 0.207 176.370 176.094 0.115 0.000 1.026 44 V CA -0.853 61.537 62.300 0.149 0.000 0.868 44 V CB 1.426 33.314 31.823 0.108 0.000 0.982 44 V HN 0.579 nan 8.190 nan 0.000 0.443 45 L N 2.473 123.750 121.223 0.090 0.000 2.439 45 L HA 0.411 4.751 4.340 0.000 0.000 0.259 45 L C 1.367 178.266 176.870 0.049 0.000 1.129 45 L CA -0.322 54.553 54.840 0.058 0.000 0.803 45 L CB 0.768 42.854 42.059 0.045 0.000 1.161 45 L HN 0.607 nan 8.230 nan 0.000 0.462 46 D N -0.068 120.353 120.400 0.035 0.000 2.249 46 D HA 0.018 4.658 4.640 0.000 0.000 0.205 46 D C 0.901 177.217 176.300 0.026 0.000 0.962 46 D CA 0.679 54.698 54.000 0.032 0.000 0.860 46 D CB 0.355 41.169 40.800 0.025 0.000 0.955 46 D HN 0.586 nan 8.370 nan 0.000 0.505 47 G N -0.501 108.312 108.800 0.022 0.000 2.582 47 G HA2 0.453 4.413 3.960 0.000 0.000 0.232 47 G HA3 0.453 4.413 3.960 0.000 0.000 0.232 47 G C -0.739 174.171 174.900 0.018 0.000 1.458 47 G CA -0.315 44.795 45.100 0.017 0.000 1.062 47 G HN 0.024 nan 8.290 nan 0.000 0.566 48 V N 0.457 120.379 119.914 0.013 0.000 2.656 48 V HA 0.404 4.524 4.120 0.000 0.000 0.307 48 V C 0.207 176.307 176.094 0.010 0.000 1.051 48 V CA -0.500 61.807 62.300 0.012 0.000 0.893 48 V CB 1.472 33.300 31.823 0.008 0.000 0.999 48 V HN 0.861 nan 8.190 nan 0.000 0.426 49 N N 3.057 121.763 118.700 0.010 0.000 2.727 49 N HA -0.191 4.549 4.740 0.000 0.000 0.251 49 N C -0.330 175.186 175.510 0.011 0.000 1.040 49 N CA 1.241 54.296 53.050 0.008 0.000 0.712 49 N CB -0.448 38.042 38.487 0.005 0.000 0.912 49 N HN 0.933 nan 8.380 nan 0.000 0.545 50 Q N -0.409 119.400 119.800 0.016 0.000 2.416 50 Q HA 0.685 5.025 4.340 0.000 0.000 0.281 50 Q C -0.703 175.312 176.000 0.025 0.000 1.067 50 Q CA -0.994 54.819 55.803 0.017 0.000 0.809 50 Q CB 2.213 30.960 28.738 0.014 0.000 1.418 50 Q HN 0.210 nan 8.270 nan 0.000 0.411 51 R N 0.544 121.059 120.500 0.024 0.000 2.698 51 R HA 0.517 4.858 4.340 0.000 0.000 0.275 51 R C -1.183 175.130 176.300 0.023 0.000 1.001 51 R CA -0.758 55.362 56.100 0.034 0.000 0.896 51 R CB 2.574 32.898 30.300 0.040 0.000 1.218 51 R HN 0.651 nan 8.270 nan 0.000 0.462 52 E N 0.541 120.754 120.200 0.022 0.000 2.272 52 E HA 0.320 4.670 4.350 0.000 0.000 0.269 52 E C -1.083 175.517 176.600 -0.001 0.000 0.877 52 E CA -0.598 55.803 56.400 0.002 0.000 0.755 52 E CB 2.630 32.321 29.700 -0.017 0.000 1.192 52 E HN 0.323 nan 8.360 nan 0.000 0.422 53 S N 1.721 117.417 115.700 -0.007 0.000 2.586 53 S HA 0.410 4.880 4.470 0.000 0.000 0.274 53 S C -0.010 174.565 174.600 -0.042 0.000 1.281 53 S CA -0.452 57.743 58.200 -0.009 0.000 1.035 53 S CB 0.413 63.613 63.200 -0.000 0.000 0.962 53 S HN 0.315 nan 8.310 nan 0.000 0.512 54 I N 3.911 124.448 120.570 -0.055 0.000 2.355 54 I HA 0.266 4.436 4.170 0.000 0.000 0.288 54 I C -1.733 174.343 176.117 -0.068 0.000 0.999 54 I CA -2.219 59.019 61.300 -0.103 0.000 1.163 54 I CB 1.840 39.733 38.000 -0.178 0.000 1.316 54 I HN 0.436 nan 8.210 nan 0.000 0.454 55 P HA -0.156 nan 4.420 nan 0.000 0.215 55 P C 1.187 178.469 177.300 -0.031 0.000 1.153 55 P CA 1.191 64.267 63.100 -0.040 0.000 0.853 55 P CB 0.148 31.823 31.700 -0.042 0.000 0.788 56 S N -2.656 113.017 115.700 -0.045 0.000 2.605 56 S HA 0.208 4.678 4.470 0.000 0.000 0.217 56 S C 0.803 175.405 174.600 0.002 0.000 0.958 56 S CA -0.006 58.181 58.200 -0.022 0.000 0.919 56 S CB -0.732 62.450 63.200 -0.030 0.000 0.780 56 S HN 0.028 nan 8.310 nan 0.000 0.507 57 M N 2.817 122.418 119.600 0.001 0.000 2.389 57 M HA 0.351 4.831 4.480 0.000 0.000 0.206 57 M C -3.003 173.381 176.300 0.140 0.000 0.976 57 M CA -1.816 53.534 55.300 0.083 0.000 0.648 57 M CB 1.755 34.299 32.600 -0.092 0.000 1.474 57 M HN -0.107 nan 8.290 nan 0.000 0.398 58 P HA 0.042 nan 4.420 nan 0.000 0.262 58 P C 1.015 178.439 177.300 0.206 0.000 1.182 58 P CA 1.322 64.493 63.100 0.118 0.000 0.761 58 P CB 0.725 32.460 31.700 0.058 0.000 0.795 59 G N 1.452 110.341 108.800 0.148 0.000 2.225 59 G HA2 -0.205 3.755 3.960 0.000 0.000 0.254 59 G HA3 -0.205 3.755 3.960 0.000 0.000 0.254 59 G C -0.032 174.957 174.900 0.148 0.000 0.988 59 G CA 0.005 45.209 45.100 0.172 0.000 0.625 59 G HN 0.554 nan 8.290 nan 0.000 0.527 60 V N 0.826 120.797 119.914 0.095 0.000 2.532 60 V HA 0.681 4.801 4.120 0.000 0.000 0.295 60 V C 0.171 176.311 176.094 0.077 0.000 1.041 60 V CA -0.476 61.853 62.300 0.048 0.000 0.926 60 V CB 1.703 33.477 31.823 -0.081 0.000 0.992 60 V HN 0.392 nan 8.190 nan 0.000 0.457 61 E N 2.676 122.954 120.200 0.131 0.000 2.288 61 E HA 0.527 4.877 4.350 0.000 0.000 0.268 61 E C -1.023 175.680 176.600 0.171 0.000 0.885 61 E CA -0.974 55.495 56.400 0.116 0.000 0.767 61 E CB 2.439 32.208 29.700 0.114 0.000 1.220 61 E HN 0.530 nan 8.360 nan 0.000 0.427 62 R N 1.902 122.469 120.500 0.112 0.000 2.390 62 R HA 0.415 4.755 4.340 0.000 0.000 0.291 62 R C -0.456 175.918 176.300 0.124 0.000 1.070 62 R CA -0.191 55.995 56.100 0.143 0.000 1.014 62 R CB 0.472 30.803 30.300 0.052 0.000 1.007 62 R HN 0.316 nan 8.270 nan 0.000 0.466 63 L N 1.821 123.130 121.223 0.144 0.000 2.362 63 L HA 0.337 4.677 4.340 0.000 0.000 0.275 63 L C 0.460 177.383 176.870 0.089 0.000 0.998 63 L CA -0.908 53.998 54.840 0.111 0.000 0.820 63 L CB 2.067 44.208 42.059 0.137 0.000 1.270 63 L HN 0.741 nan 8.230 nan 0.000 0.415 64 S N 1.637 117.374 115.700 0.060 0.000 2.596 64 S HA 0.285 4.755 4.470 0.000 0.000 0.260 64 S C 1.153 175.783 174.600 0.051 0.000 1.336 64 S CA -0.546 57.684 58.200 0.050 0.000 0.993 64 S CB 1.014 64.234 63.200 0.033 0.000 0.923 64 S HN 0.551 nan 8.310 nan 0.000 0.567 65 I N 1.386 121.984 120.570 0.046 0.000 2.286 65 I HA -0.184 3.986 4.170 0.000 0.000 0.248 65 I C 2.328 178.467 176.117 0.036 0.000 1.115 65 I CA 1.580 62.908 61.300 0.047 0.000 1.392 65 I CB -0.542 37.482 38.000 0.041 0.000 1.065 65 I HN 0.824 nan 8.210 nan 0.000 0.418 66 D N 0.481 120.894 120.400 0.022 0.000 2.178 66 D HA -0.231 4.409 4.640 0.000 0.000 0.201 66 D C 1.798 178.100 176.300 0.004 0.000 0.980 66 D CA 1.084 55.090 54.000 0.011 0.000 0.842 66 D CB -0.452 40.352 40.800 0.005 0.000 0.948 66 D HN 0.370 nan 8.370 nan 0.000 0.472 67 Q N 0.057 119.862 119.800 0.007 0.000 2.123 67 Q HA -0.024 4.316 4.340 0.000 0.000 0.199 67 Q C 2.471 178.451 176.000 -0.034 0.000 0.966 67 Q CA 0.294 56.093 55.803 -0.008 0.000 0.845 67 Q CB -0.444 28.301 28.738 0.012 0.000 0.907 67 Q HN 0.325 nan 8.270 nan 0.000 0.439 68 L N 0.682 121.910 121.223 0.007 0.000 2.012 68 L HA -0.151 4.189 4.340 0.000 0.000 0.210 68 L C 2.105 178.947 176.870 -0.045 0.000 1.073 68 L CA 1.520 56.368 54.840 0.013 0.000 0.748 68 L CB -0.664 41.457 42.059 0.103 0.000 0.891 68 L HN 0.125 nan 8.230 nan 0.000 0.431 69 L N -1.088 120.151 121.223 0.028 0.000 2.046 69 L HA -0.237 4.103 4.340 0.000 0.000 0.208 69 L C 2.525 179.424 176.870 0.047 0.000 1.077 69 L CA 1.453 56.358 54.840 0.107 0.000 0.747 69 L CB -0.499 41.608 42.059 0.079 0.000 0.896 69 L HN 0.287 nan 8.230 nan 0.000 0.432 70 I N -0.478 120.065 120.570 -0.046 0.000 2.179 70 I HA -0.253 3.917 4.170 0.000 0.000 0.242 70 I C 2.575 178.546 176.117 -0.244 0.000 1.088 70 I CA 1.140 62.386 61.300 -0.089 0.000 1.357 70 I CB -0.255 37.699 38.000 -0.076 0.000 1.051 70 I HN 0.252 nan 8.210 nan 0.000 0.409 71 E N 0.780 120.724 120.200 -0.428 0.000 2.150 71 E HA -0.143 4.207 4.350 0.000 0.000 0.193 71 E C 2.259 178.013 176.600 -1.409 0.000 0.985 71 E CA 1.241 57.117 56.400 -0.874 0.000 0.814 71 E CB -0.279 28.848 29.700 -0.954 0.000 0.752 71 E HN 0.496 nan 8.360 nan 0.000 0.466 72 A N 1.181 123.392 122.820 -1.015 0.000 2.015 72 A HA -0.187 4.133 4.320 0.000 0.000 0.219 72 A C 2.084 179.245 177.584 -0.705 0.000 1.163 72 A CA 1.359 52.953 52.037 -0.737 0.000 0.646 72 A CB -0.389 18.410 19.000 -0.336 0.000 0.806 72 A HN 0.249 nan 8.150 nan 0.000 0.448 73 E N -0.157 119.810 120.200 -0.389 0.000 2.085 73 E HA -0.255 4.096 4.350 0.000 0.000 0.194 73 E C 1.767 178.251 176.600 -0.194 0.000 0.994 73 E CA 1.662 57.964 56.400 -0.162 0.000 0.801 73 E CB -0.010 29.725 29.700 0.059 0.000 0.743 73 E HN 0.710 nan 8.360 nan 0.000 0.453 74 E N -0.455 119.593 120.200 -0.253 0.000 2.112 74 E HA -0.133 4.217 4.350 0.000 0.000 0.190 74 E C 1.697 178.283 176.600 -0.024 0.000 0.979 74 E CA 0.898 57.214 56.400 -0.139 0.000 0.814 74 E CB -0.294 29.320 29.700 -0.144 0.000 0.762 74 E HN 0.408 nan 8.360 nan 0.000 0.460 75 W N 0.428 121.654 121.300 -0.124 0.000 2.358 75 W HA -0.086 4.574 4.660 0.000 0.000 0.303 75 W C 2.021 178.448 176.519 -0.154 0.000 1.208 75 W CA 0.472 57.740 57.345 -0.129 0.000 1.274 75 W CB -1.219 28.151 29.460 -0.149 0.000 1.138 75 W HN -0.023 nan 8.180 nan 0.000 0.515 76 V N 0.900 120.790 119.914 -0.040 0.000 2.358 76 V HA -0.229 3.891 4.120 0.000 0.000 0.246 76 V C 2.570 178.652 176.094 -0.021 0.000 1.047 76 V CA 2.175 64.418 62.300 -0.096 0.000 1.035 76 V CB -1.481 30.175 31.823 -0.278 0.000 0.658 76 V HN 0.122 nan 8.190 nan 0.000 0.452 77 A N -0.406 122.405 122.820 -0.015 0.000 1.972 77 A HA -0.133 4.187 4.320 0.000 0.000 0.219 77 A C 2.123 179.724 177.584 0.029 0.000 1.169 77 A CA 1.572 53.617 52.037 0.015 0.000 0.635 77 A CB -0.493 18.515 19.000 0.013 0.000 0.810 77 A HN 0.534 nan 8.150 nan 0.000 0.446 78 L N -1.612 119.639 121.223 0.046 0.000 2.478 78 L HA 0.146 4.486 4.340 0.000 0.000 0.223 78 L C 1.732 178.625 176.870 0.038 0.000 1.140 78 L CA 0.638 55.510 54.840 0.053 0.000 0.842 78 L CB -0.132 41.978 42.059 0.086 0.000 0.953 78 L HN 0.590 nan 8.230 nan 0.000 0.452 79 G N 0.453 109.271 108.800 0.030 0.000 2.141 79 G HA2 -0.262 3.699 3.960 0.000 0.000 0.231 79 G HA3 -0.262 3.699 3.960 0.000 0.000 0.231 79 G C 0.248 175.153 174.900 0.007 0.000 0.984 79 G CA -0.394 44.717 45.100 0.017 0.000 0.660 79 G HN 0.233 nan 8.290 nan 0.000 0.525 80 I N 1.732 122.306 120.570 0.008 0.000 2.668 80 I HA 0.106 4.276 4.170 0.000 0.000 0.285 80 I C -0.102 175.996 176.117 -0.033 0.000 1.168 80 I CA -1.338 59.946 61.300 -0.027 0.000 1.424 80 I CB 1.033 38.995 38.000 -0.062 0.000 1.377 80 I HN -0.035 nan 8.210 nan 0.000 0.560 81 P HA 0.048 nan 4.420 nan 0.000 0.220 81 P C -0.067 177.205 177.300 -0.046 0.000 1.152 81 P CA 0.734 63.816 63.100 -0.028 0.000 0.812 81 P CB 0.401 32.092 31.700 -0.015 0.000 0.792 82 A N -1.121 121.650 122.820 -0.081 0.000 2.609 82 A HA 0.697 5.018 4.320 0.000 0.000 0.291 82 A C -1.554 175.934 177.584 -0.160 0.000 1.096 82 A CA -0.624 51.352 52.037 -0.103 0.000 0.684 82 A CB 0.673 19.604 19.000 -0.114 0.000 1.282 82 A HN -0.045 nan 8.150 nan 0.000 0.412 83 L N 0.291 121.419 121.223 -0.157 0.000 2.333 83 L HA 0.816 5.156 4.340 0.000 0.000 0.269 83 L C 0.212 176.950 176.870 -0.220 0.000 1.010 83 L CA -0.922 53.792 54.840 -0.211 0.000 0.818 83 L CB 2.140 44.112 42.059 -0.144 0.000 1.306 83 L HN 0.862 nan 8.230 nan 0.000 0.430 84 A N 3.350 126.017 122.820 -0.256 0.000 2.273 84 A HA 0.711 5.031 4.320 0.000 0.000 0.315 84 A C -0.661 176.682 177.584 -0.402 0.000 1.256 84 A CA -0.450 51.405 52.037 -0.304 0.000 0.851 84 A CB 0.512 19.383 19.000 -0.216 0.000 1.172 84 A HN 0.630 nan 8.150 nan 0.000 0.508 85 L N 2.043 122.977 121.223 -0.483 0.000 2.312 85 L HA 0.508 4.848 4.340 0.000 0.000 0.281 85 L C -1.135 175.317 176.870 -0.695 0.000 1.070 85 L CA -0.151 54.448 54.840 -0.401 0.000 0.805 85 L CB 0.847 42.762 42.059 -0.241 0.000 1.174 85 L HN 0.655 nan 8.230 nan 0.000 0.434 86 F N 3.765 123.711 119.950 -0.007 0.000 2.513 86 F HA 0.358 4.886 4.527 0.000 0.000 0.358 86 F C -2.025 173.839 175.800 0.107 0.000 1.118 86 F CA -2.167 55.886 58.000 0.088 0.000 1.037 86 F CB 1.259 40.352 39.000 0.154 0.000 1.276 86 F HN 0.260 nan 8.300 nan 0.000 0.446 87 P HA 0.102 nan 4.420 nan 0.000 0.271 87 P C -0.512 176.843 177.300 0.091 0.000 1.218 87 P CA -0.108 63.073 63.100 0.135 0.000 0.780 87 P CB 2.044 33.825 31.700 0.135 0.000 0.901 88 V N 3.332 123.281 119.914 0.060 0.000 2.259 88 V HA 0.114 4.235 4.120 0.000 0.000 0.267 88 V C 0.668 176.739 176.094 -0.038 0.000 1.051 88 V CA -0.164 62.129 62.300 -0.013 0.000 0.830 88 V CB 0.147 31.967 31.823 -0.006 0.000 1.080 88 V HN 0.540 nan 8.190 nan 0.000 0.467 89 T N 7.645 122.140 114.554 -0.100 0.000 2.834 89 T HA 0.224 4.574 4.350 0.000 0.000 0.298 89 T C -2.162 172.504 174.700 -0.057 0.000 0.966 89 T CA -0.547 61.504 62.100 -0.082 0.000 1.141 89 T CB 0.787 69.532 68.868 -0.204 0.000 0.905 89 T HN 0.393 nan 8.240 nan 0.000 0.535 90 P HA 0.064 nan 4.420 nan 0.000 0.268 90 P C 1.327 178.611 177.300 -0.027 0.000 1.205 90 P CA -0.437 62.651 63.100 -0.021 0.000 0.771 90 P CB 0.401 32.099 31.700 -0.004 0.000 0.858 91 V N 0.921 120.815 119.914 -0.033 0.000 2.469 91 V HA -0.247 3.873 4.120 0.000 0.000 0.251 91 V C 1.266 177.346 176.094 -0.023 0.000 1.064 91 V CA 1.736 64.015 62.300 -0.034 0.000 1.066 91 V CB -1.508 30.295 31.823 -0.033 0.000 0.667 91 V HN 0.377 nan 8.190 nan 0.000 0.461 92 E N 0.258 120.450 120.200 -0.015 0.000 2.516 92 E HA 0.009 4.359 4.350 0.000 0.000 0.199 92 E C 1.757 178.355 176.600 -0.004 0.000 1.069 92 E CA 0.541 56.935 56.400 -0.010 0.000 0.876 92 E CB -0.185 29.511 29.700 -0.007 0.000 0.843 92 E HN 0.596 nan 8.360 nan 0.000 0.530 93 K N 0.164 120.565 120.400 0.002 0.000 2.353 93 K HA 0.144 4.464 4.320 0.000 0.000 0.195 93 K C -0.207 176.410 176.600 0.028 0.000 1.031 93 K CA 0.060 56.358 56.287 0.018 0.000 1.079 93 K CB 0.575 33.102 32.500 0.044 0.000 0.857 93 K HN -0.080 nan 8.250 nan 0.000 0.535 94 K N 0.892 121.295 120.400 0.004 0.000 2.298 94 K HA 0.172 4.492 4.320 0.000 0.000 0.280 94 K C 0.005 176.590 176.600 -0.026 0.000 1.032 94 K CA -0.212 56.068 56.287 -0.010 0.000 0.958 94 K CB 1.426 33.894 32.500 -0.052 0.000 0.978 94 K HN 0.078 nan 8.250 nan 0.000 0.472 95 S N 1.945 117.624 115.700 -0.034 0.000 2.903 95 S HA 0.354 4.824 4.470 0.000 0.000 0.314 95 S C 0.357 174.923 174.600 -0.058 0.000 1.177 95 S CA -0.945 57.233 58.200 -0.036 0.000 0.859 95 S CB 0.555 63.741 63.200 -0.023 0.000 1.265 95 S HN 0.315 nan 8.310 nan 0.000 0.584 96 L N 1.332 122.546 121.223 -0.015 0.000 2.298 96 L HA 0.188 4.528 4.340 0.000 0.000 0.209 96 L C 1.689 178.583 176.870 0.041 0.000 1.084 96 L CA 1.710 56.565 54.840 0.025 0.000 0.816 96 L CB -1.420 40.675 42.059 0.060 0.000 0.967 96 L HN 0.953 nan 8.230 nan 0.000 0.460 97 D N -0.132 120.283 120.400 0.025 0.000 2.340 97 D HA 0.032 4.672 4.640 0.000 0.000 0.220 97 D C 1.127 177.441 176.300 0.024 0.000 1.039 97 D CA 0.725 54.748 54.000 0.039 0.000 0.866 97 D CB 0.073 40.900 40.800 0.045 0.000 0.913 97 D HN 0.085 nan 8.370 nan 0.000 0.523 98 A N -0.330 122.483 122.820 -0.012 0.000 2.799 98 A HA -0.180 4.140 4.320 0.000 0.000 0.287 98 A C 1.904 179.351 177.584 -0.229 0.000 1.484 98 A CA 1.224 53.235 52.037 -0.044 0.000 0.813 98 A CB -2.223 16.791 19.000 0.022 0.000 1.009 98 A HN 0.830 nan 8.150 nan 0.000 0.545 99 A N -0.774 121.872 122.820 -0.291 0.000 1.978 99 A HA -0.075 4.245 4.320 0.000 0.000 0.220 99 A C 1.724 178.770 177.584 -0.897 0.000 1.170 99 A CA 2.247 53.855 52.037 -0.714 0.000 0.636 99 A CB -0.315 18.482 19.000 -0.339 0.000 0.810 99 A HN 0.979 nan 8.150 nan 0.000 0.448 100 E N 0.254 120.171 120.200 -0.473 0.000 2.209 100 E HA -0.087 4.263 4.350 0.000 0.000 0.196 100 E C 1.941 178.094 176.600 -0.746 0.000 0.993 100 E CA 1.248 57.416 56.400 -0.387 0.000 0.819 100 E CB -0.473 29.216 29.700 -0.019 0.000 0.745 100 E HN 0.530 nan 8.360 nan 0.000 0.477 101 A N -0.017 122.139 122.820 -1.106 0.000 1.940 101 A HA -0.195 4.125 4.320 0.000 0.000 0.219 101 A C 1.716 178.939 177.584 -0.602 0.000 1.176 101 A CA 1.787 53.058 52.037 -1.277 0.000 0.631 101 A CB -0.813 17.708 19.000 -0.798 0.000 0.814 101 A HN 0.575 nan 8.150 nan 0.000 0.446 102 Y N -2.122 117.971 120.300 -0.344 0.000 2.584 102 Y HA 0.414 4.964 4.550 0.000 0.000 0.254 102 Y C 0.252 176.066 175.900 -0.144 0.000 1.177 102 Y CA -1.363 56.600 58.100 -0.229 0.000 1.216 102 Y CB -0.939 37.410 38.460 -0.185 0.000 1.172 102 Y HN 0.161 nan 8.280 nan 0.000 0.529 103 N N 4.024 122.583 118.700 -0.236 0.000 2.447 103 N HA 0.047 4.787 4.740 0.000 0.000 0.263 103 N C -1.839 173.661 175.510 -0.017 0.000 1.226 103 N CA -2.055 50.934 53.050 -0.101 0.000 0.906 103 N CB 1.245 39.645 38.487 -0.144 0.000 1.060 103 N HN 0.057 nan 8.380 nan 0.000 0.468 104 P HA -0.040 nan 4.420 nan 0.000 0.228 104 P C 0.015 177.329 177.300 0.023 0.000 1.151 104 P CA 1.078 64.196 63.100 0.030 0.000 0.770 104 P CB 0.391 32.111 31.700 0.033 0.000 0.786 105 E N -0.511 119.697 120.200 0.013 0.000 2.499 105 E HA 0.208 4.558 4.350 0.000 0.000 0.199 105 E C 1.112 177.724 176.600 0.019 0.000 1.016 105 E CA -0.108 56.301 56.400 0.015 0.000 0.933 105 E CB 0.153 29.859 29.700 0.010 0.000 1.050 105 E HN 0.129 nan 8.360 nan 0.000 0.462 106 G N 0.791 109.603 108.800 0.019 0.000 2.606 106 G HA2 0.195 4.155 3.960 0.000 0.000 0.252 106 G HA3 0.195 4.155 3.960 0.000 0.000 0.252 106 G C 1.226 176.169 174.900 0.072 0.000 1.206 106 G CA -0.556 44.572 45.100 0.047 0.000 0.861 106 G HN 0.044 nan 8.290 nan 0.000 0.561 107 I N 1.131 121.763 120.570 0.104 0.000 2.118 107 I HA -0.301 3.869 4.170 0.000 0.000 0.241 107 I C 3.149 179.308 176.117 0.071 0.000 1.070 107 I CA 1.793 63.144 61.300 0.085 0.000 1.327 107 I CB -0.275 37.783 38.000 0.097 0.000 1.034 107 I HN 0.547 nan 8.210 nan 0.000 0.405 108 A N 0.187 123.061 122.820 0.091 0.000 1.883 108 A HA -0.296 4.024 4.320 0.000 0.000 0.217 108 A C 2.202 179.775 177.584 -0.017 0.000 1.186 108 A CA 1.954 53.997 52.037 0.010 0.000 0.624 108 A CB -0.687 18.304 19.000 -0.016 0.000 0.822 108 A HN 0.425 nan 8.150 nan 0.000 0.444 109 Q N -0.394 119.430 119.800 0.039 0.000 2.050 109 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 109 Q C 2.280 178.294 176.000 0.024 0.000 0.980 109 Q CA 1.838 57.667 55.803 0.043 0.000 0.840 109 Q CB -0.258 28.521 28.738 0.069 0.000 0.898 109 Q HN 0.663 nan 8.270 nan 0.000 0.424 110 R N 0.003 120.520 120.500 0.028 0.000 2.081 110 R HA -0.050 4.290 4.340 0.000 0.000 0.235 110 R C 2.273 178.585 176.300 0.021 0.000 1.131 110 R CA 1.198 57.312 56.100 0.024 0.000 0.960 110 R CB -0.529 29.788 30.300 0.027 0.000 0.856 110 R HN 0.266 nan 8.270 nan 0.000 0.436 111 A N 0.719 123.552 122.820 0.022 0.000 1.877 111 A HA -0.204 4.117 4.320 0.000 0.000 0.216 111 A C 2.323 179.918 177.584 0.018 0.000 1.186 111 A CA 2.138 54.191 52.037 0.026 0.000 0.620 111 A CB -0.992 18.024 19.000 0.027 0.000 0.822 111 A HN 0.455 nan 8.150 nan 0.000 0.443 112 T N -1.487 113.061 114.554 -0.009 0.000 2.821 112 T HA -0.160 4.190 4.350 0.000 0.000 0.267 112 T C 2.026 176.729 174.700 0.006 0.000 1.046 112 T CA 1.560 63.651 62.100 -0.015 0.000 1.139 112 T CB -0.349 68.485 68.868 -0.057 0.000 0.871 112 T HN 0.507 nan 8.240 nan 0.000 0.454 113 R N 0.346 120.852 120.500 0.009 0.000 2.081 113 R HA 0.096 4.436 4.340 0.000 0.000 0.235 113 R C 2.947 179.252 176.300 0.009 0.000 1.131 113 R CA 1.272 57.378 56.100 0.010 0.000 0.960 113 R CB -0.638 29.668 30.300 0.010 0.000 0.856 113 R HN 0.548 nan 8.270 nan 0.000 0.436 114 A N 1.091 123.919 122.820 0.013 0.000 1.877 114 A HA -0.152 4.168 4.320 0.000 0.000 0.216 114 A C 2.147 179.742 177.584 0.019 0.000 1.186 114 A CA 1.230 53.272 52.037 0.008 0.000 0.620 114 A CB -0.546 18.465 19.000 0.018 0.000 0.822 114 A HN 0.190 nan 8.150 nan 0.000 0.443 115 L N -1.037 120.228 121.223 0.069 0.000 2.093 115 L HA -0.143 4.197 4.340 0.000 0.000 0.208 115 L C 2.790 179.732 176.870 0.120 0.000 1.085 115 L CA 0.909 55.842 54.840 0.154 0.000 0.755 115 L CB -0.417 41.742 42.059 0.166 0.000 0.904 115 L HN 0.260 nan 8.230 nan 0.000 0.435 116 R N -0.050 120.486 120.500 0.061 0.000 2.115 116 R HA -0.161 4.179 4.340 0.000 0.000 0.230 116 R C 1.994 178.303 176.300 0.016 0.000 1.111 116 R CA 1.061 57.189 56.100 0.045 0.000 0.976 116 R CB -0.467 29.848 30.300 0.025 0.000 0.870 116 R HN 0.502 nan 8.270 nan 0.000 0.445 117 E N 0.785 120.976 120.200 -0.014 0.000 2.076 117 E HA -0.133 4.217 4.350 0.000 0.000 0.190 117 E C 2.055 178.585 176.600 -0.116 0.000 0.979 117 E CA 0.583 56.953 56.400 -0.050 0.000 0.807 117 E CB 0.128 29.799 29.700 -0.050 0.000 0.761 117 E HN 0.152 nan 8.360 nan 0.000 0.454 118 R N -0.837 119.537 120.500 -0.211 0.000 2.119 118 R HA -0.015 4.325 4.340 0.000 0.000 0.222 118 R C -0.060 175.848 176.300 -0.654 0.000 1.088 118 R CA 0.669 56.466 56.100 -0.505 0.000 0.984 118 R CB 0.226 30.072 30.300 -0.757 0.000 0.884 118 R HN 0.002 nan 8.270 nan 0.000 0.447 119 F N 0.136 120.089 119.950 0.005 0.000 2.660 119 F HA 0.395 4.922 4.527 0.000 0.000 0.352 119 F C -1.967 173.840 175.800 0.010 0.000 1.257 119 F CA -2.680 55.327 58.000 0.011 0.000 1.200 119 F CB 1.827 40.840 39.000 0.021 0.000 1.473 119 F HN -0.092 nan 8.300 nan 0.000 0.561 120 P HA -0.154 nan 4.420 nan 0.000 0.219 120 P C 1.230 178.577 177.300 0.078 0.000 1.146 120 P CA 1.388 64.533 63.100 0.075 0.000 0.808 120 P CB 0.408 32.133 31.700 0.041 0.000 0.779 121 E N -1.249 119.008 120.200 0.095 0.000 2.474 121 E HA 0.058 4.408 4.350 0.000 0.000 0.194 121 E C 0.619 177.255 176.600 0.060 0.000 1.041 121 E CA -0.166 56.274 56.400 0.067 0.000 0.874 121 E CB -0.295 29.441 29.700 0.060 0.000 0.914 121 E HN 0.213 nan 8.360 nan 0.000 0.498 122 L N 1.380 122.655 121.223 0.087 0.000 2.367 122 L HA 0.300 4.640 4.340 0.000 0.000 0.275 122 L C 0.471 177.357 176.870 0.027 0.000 1.129 122 L CA -0.008 54.862 54.840 0.050 0.000 0.839 122 L CB 1.016 43.112 42.059 0.063 0.000 1.133 122 L HN -0.059 nan 8.230 nan 0.000 0.453 123 G N 6.181 114.976 108.800 -0.008 0.000 2.390 123 G HA2 0.486 4.446 3.960 0.000 0.000 0.270 123 G HA3 0.486 4.446 3.960 0.000 0.000 0.270 123 G C -0.604 174.264 174.900 -0.053 0.000 1.211 123 G CA -0.545 44.535 45.100 -0.032 0.000 0.842 123 G HN 0.518 nan 8.290 nan 0.000 0.519 124 I N 2.601 123.135 120.570 -0.060 0.000 2.389 124 I HA 0.345 4.515 4.170 0.000 0.000 0.288 124 I C -0.192 175.850 176.117 -0.126 0.000 0.999 124 I CA -0.922 60.326 61.300 -0.087 0.000 1.129 124 I CB 1.532 39.493 38.000 -0.064 0.000 1.288 124 I HN 0.300 nan 8.210 nan 0.000 0.444 125 I N 5.958 126.427 120.570 -0.169 0.000 2.354 125 I HA 0.228 4.398 4.170 0.000 0.000 0.286 125 I C 0.656 176.630 176.117 -0.238 0.000 1.007 125 I CA -0.351 60.836 61.300 -0.188 0.000 1.167 125 I CB 1.665 39.538 38.000 -0.212 0.000 1.320 125 I HN 0.595 nan 8.210 nan 0.000 0.458 126 T N 0.458 114.877 114.554 -0.224 0.000 2.918 126 T HA 0.324 4.674 4.350 0.000 0.000 0.283 126 T C -0.439 174.157 174.700 -0.175 0.000 1.001 126 T CA -0.812 61.092 62.100 -0.326 0.000 1.041 126 T CB 1.895 70.388 68.868 -0.624 0.000 1.028 126 T HN 0.407 nan 8.240 nan 0.000 0.511 127 D N 0.782 121.078 120.400 -0.173 0.000 2.317 127 D HA 0.388 5.028 4.640 0.000 0.000 0.234 127 D C -0.878 175.558 176.300 0.227 0.000 1.112 127 D CA -0.462 53.556 54.000 0.030 0.000 0.840 127 D CB 0.782 41.581 40.800 -0.003 0.000 1.078 127 D HN 0.397 nan 8.370 nan 0.000 0.486 128 V N 3.347 123.383 119.914 0.203 0.000 2.318 128 V HA 0.809 4.929 4.120 0.000 0.000 0.271 128 V C 0.122 176.292 176.094 0.128 0.000 1.030 128 V CA -0.238 62.170 62.300 0.180 0.000 0.844 128 V CB 0.182 32.071 31.823 0.110 0.000 1.015 128 V HN 0.789 nan 8.190 nan 0.000 0.460 129 A N 4.331 127.251 122.820 0.167 0.000 2.590 129 A HA 0.678 4.998 4.320 0.000 0.000 0.294 129 A C -0.404 177.321 177.584 0.235 0.000 1.046 129 A CA -0.515 51.608 52.037 0.143 0.000 0.684 129 A CB 1.011 20.077 19.000 0.110 0.000 1.279 129 A HN 0.577 nan 8.150 nan 0.000 0.415 130 L N 0.834 122.162 121.223 0.176 0.000 2.616 130 L HA 0.112 4.453 4.340 0.000 0.000 0.229 130 L C 1.772 178.762 176.870 0.201 0.000 1.110 130 L CA 0.684 55.663 54.840 0.231 0.000 0.884 130 L CB -0.133 42.000 42.059 0.123 0.000 1.115 130 L HN 0.956 nan 8.230 nan 0.000 0.481 131 D N 0.972 121.439 120.400 0.111 0.000 2.144 131 D HA -0.161 4.479 4.640 0.000 0.000 0.199 131 D C -0.872 175.392 176.300 -0.060 0.000 0.984 131 D CA 0.963 54.985 54.000 0.036 0.000 0.834 131 D CB -1.509 39.316 40.800 0.041 0.000 0.955 131 D HN 0.255 nan 8.370 nan 0.000 0.465 132 P HA 0.003 nan 4.420 nan 0.000 0.230 132 P C 0.574 177.426 177.300 -0.746 0.000 1.158 132 P CA 0.726 63.520 63.100 -0.510 0.000 0.769 132 P CB -0.253 30.994 31.700 -0.755 0.000 0.807 133 F N -1.769 118.162 119.950 -0.032 0.000 2.706 133 F HA 0.163 4.690 4.527 0.000 0.000 0.313 133 F C 1.099 176.829 175.800 -0.118 0.000 1.096 133 F CA -0.158 57.802 58.000 -0.066 0.000 1.219 133 F CB -0.643 38.319 39.000 -0.063 0.000 1.051 133 F HN -0.247 nan 8.300 nan 0.000 0.568 134 T N -3.059 111.464 114.554 -0.053 0.000 2.875 134 T HA 0.256 4.606 4.350 0.000 0.000 0.284 134 T C 1.168 175.677 174.700 -0.317 0.000 0.995 134 T CA -0.333 61.609 62.100 -0.264 0.000 1.060 134 T CB 1.827 70.383 68.868 -0.520 0.000 0.967 134 T HN -0.024 nan 8.240 nan 0.000 0.476 135 T N 1.482 115.842 114.554 -0.323 0.000 2.720 135 T HA -0.180 4.170 4.350 0.000 0.000 0.268 135 T C 1.802 176.409 174.700 -0.154 0.000 1.037 135 T CA 1.887 63.878 62.100 -0.182 0.000 1.144 135 T CB -0.592 68.222 68.868 -0.091 0.000 0.864 135 T HN 0.907 nan 8.240 nan 0.000 0.444 136 H N 0.382 119.446 119.070 -0.011 0.000 2.462 136 H HA 0.208 4.764 4.556 0.000 0.000 0.292 136 H C 2.049 177.368 175.328 -0.014 0.000 1.049 136 H CA 0.832 56.870 56.048 -0.017 0.000 1.334 136 H CB -0.453 29.293 29.762 -0.027 0.000 1.404 136 H HN 0.528 nan 8.280 nan 0.000 0.544 137 G N 0.810 109.582 108.800 -0.047 0.000 2.157 137 G HA2 -0.249 3.711 3.960 0.000 0.000 0.239 137 G HA3 -0.249 3.711 3.960 0.000 0.000 0.239 137 G C -0.071 174.900 174.900 0.119 0.000 0.982 137 G CA 0.167 45.279 45.100 0.019 0.000 0.650 137 G HN 0.522 nan 8.290 nan 0.000 0.527 138 Q N 0.005 120.005 119.800 0.332 0.000 2.259 138 Q HA 0.413 4.754 4.340 0.000 0.000 0.246 138 Q C -0.503 175.577 176.000 0.132 0.000 0.920 138 Q CA -0.563 55.369 55.803 0.214 0.000 0.895 138 Q CB 1.113 29.928 28.738 0.128 0.000 1.220 138 Q HN 0.138 nan 8.270 nan 0.000 0.439 139 D N 1.207 121.613 120.400 0.010 0.000 2.713 139 D HA 0.324 4.964 4.640 0.000 0.000 0.229 139 D C -0.649 175.638 176.300 -0.023 0.000 1.136 139 D CA 0.326 54.319 54.000 -0.012 0.000 1.010 139 D CB -0.433 40.323 40.800 -0.073 0.000 1.084 139 D HN 0.657 nan 8.370 nan 0.000 0.495 140 G N 0.885 109.718 108.800 0.055 0.000 2.340 140 G HA2 0.170 4.130 3.960 0.000 0.000 0.300 140 G HA3 0.170 4.130 3.960 0.000 0.000 0.300 140 G C -1.086 173.886 174.900 0.120 0.000 1.488 140 G CA -0.981 44.148 45.100 0.047 0.000 0.878 140 G HN 0.195 nan 8.290 nan 0.000 0.618 141 I N 1.076 121.697 120.570 0.084 0.000 2.371 141 I HA 0.358 4.528 4.170 0.000 0.000 0.290 141 I C 0.433 176.575 176.117 0.042 0.000 1.028 141 I CA -0.460 60.901 61.300 0.101 0.000 1.345 141 I CB 0.994 39.039 38.000 0.076 0.000 1.407 141 I HN 0.249 nan 8.210 nan 0.000 0.501 142 L N 5.244 126.473 121.223 0.011 0.000 2.360 142 L HA 0.426 4.766 4.340 0.000 0.000 0.271 142 L C 0.033 176.890 176.870 -0.020 0.000 1.057 142 L CA -1.043 53.755 54.840 -0.070 0.000 0.803 142 L CB 0.786 42.702 42.059 -0.240 0.000 1.207 142 L HN 0.583 nan 8.230 nan 0.000 0.445 143 D N -0.836 119.560 120.400 -0.006 0.000 2.478 143 D HA 0.002 4.642 4.640 0.000 0.000 0.274 143 D C 0.464 176.770 176.300 0.011 0.000 1.234 143 D CA -0.471 53.541 54.000 0.021 0.000 1.069 143 D CB 0.471 41.302 40.800 0.051 0.000 1.113 143 D HN 0.466 nan 8.370 nan 0.000 0.571 144 D N -0.812 119.603 120.400 0.025 0.000 2.158 144 D HA -0.154 4.486 4.640 0.000 0.000 0.197 144 D C 0.738 177.050 176.300 0.019 0.000 0.995 144 D CA 1.231 55.243 54.000 0.020 0.000 0.846 144 D CB 0.091 40.906 40.800 0.026 0.000 0.941 144 D HN 0.420 nan 8.370 nan 0.000 0.456 145 D N -0.995 119.440 120.400 0.058 0.000 2.349 145 D HA 0.092 4.732 4.640 0.000 0.000 0.215 145 D C 1.436 177.705 176.300 -0.052 0.000 1.016 145 D CA 0.585 54.636 54.000 0.086 0.000 0.870 145 D CB 0.974 41.912 40.800 0.229 0.000 0.917 145 D HN 0.306 nan 8.370 nan 0.000 0.524 146 G N 0.432 109.131 108.800 -0.168 0.000 2.138 146 G HA2 -0.235 3.725 3.960 0.000 0.000 0.193 146 G HA3 -0.235 3.725 3.960 0.000 0.000 0.193 146 G C -0.324 174.152 174.900 -0.706 0.000 0.998 146 G CA -0.537 44.305 45.100 -0.431 0.000 0.668 146 G HN 0.220 nan 8.290 nan 0.000 0.516 147 Y N -0.162 120.100 120.300 -0.062 0.000 2.361 147 Y HA 0.551 5.101 4.550 0.000 0.000 0.332 147 Y C 1.017 176.885 175.900 -0.054 0.000 1.101 147 Y CA -0.972 57.096 58.100 -0.054 0.000 1.137 147 Y CB 1.803 40.243 38.460 -0.034 0.000 1.207 147 Y HN 0.051 nan 8.280 nan 0.000 0.463 148 V N 5.259 125.213 119.914 0.067 0.000 2.493 148 V HA -0.057 4.063 4.120 0.000 0.000 0.292 148 V C 0.117 176.235 176.094 0.039 0.000 1.016 148 V CA -0.001 62.310 62.300 0.018 0.000 1.097 148 V CB -0.304 31.514 31.823 -0.008 0.000 0.947 148 V HN 0.515 nan 8.190 nan 0.000 0.479 149 L N 5.427 126.665 121.223 0.025 0.000 2.261 149 L HA 0.355 4.695 4.340 0.000 0.000 0.289 149 L C 1.459 178.337 176.870 0.014 0.000 1.059 149 L CA 0.053 54.907 54.840 0.023 0.000 0.816 149 L CB 0.340 42.413 42.059 0.024 0.000 1.191 149 L HN 0.640 nan 8.230 nan 0.000 0.431 150 N N 1.403 120.109 118.700 0.010 0.000 2.333 150 N HA -0.109 4.631 4.740 0.000 0.000 0.178 150 N C 0.742 176.252 175.510 0.001 0.000 1.018 150 N CA 0.872 53.924 53.050 0.003 0.000 0.882 150 N CB 0.523 39.010 38.487 0.001 0.000 0.984 150 N HN 0.720 nan 8.380 nan 0.000 0.434 151 D N 0.109 120.509 120.400 0.001 0.000 2.305 151 D HA -0.029 4.611 4.640 0.000 0.000 0.206 151 D C 1.914 178.211 176.300 -0.005 0.000 0.974 151 D CA 0.357 54.355 54.000 -0.004 0.000 0.871 151 D CB 0.078 40.875 40.800 -0.005 0.000 0.947 151 D HN 0.045 nan 8.370 nan 0.000 0.516 152 V N 2.059 121.975 119.914 0.003 0.000 2.323 152 V HA -0.231 3.889 4.120 0.000 0.000 0.244 152 V C 2.998 179.101 176.094 0.014 0.000 1.041 152 V CA 2.098 64.403 62.300 0.009 0.000 1.025 152 V CB -0.351 31.483 31.823 0.018 0.000 0.656 152 V HN 0.329 nan 8.190 nan 0.000 0.451 153 S N 0.173 115.883 115.700 0.016 0.000 2.355 153 S HA -0.172 4.298 4.470 0.000 0.000 0.222 153 S C 1.981 176.585 174.600 0.008 0.000 1.031 153 S CA 1.407 59.619 58.200 0.020 0.000 0.993 153 S CB -0.600 62.610 63.200 0.017 0.000 0.859 153 S HN 0.305 nan 8.310 nan 0.000 0.453 154 I N 3.388 123.956 120.570 -0.002 0.000 2.194 154 I HA -0.151 4.019 4.170 0.000 0.000 0.246 154 I C 2.324 178.428 176.117 -0.022 0.000 1.093 154 I CA 1.463 62.756 61.300 -0.011 0.000 1.355 154 I CB -1.030 36.964 38.000 -0.011 0.000 1.046 154 I HN 0.421 nan 8.210 nan 0.000 0.413 155 D N -0.118 120.266 120.400 -0.026 0.000 2.116 155 D HA -0.180 4.460 4.640 0.000 0.000 0.193 155 D C 2.265 178.523 176.300 -0.070 0.000 0.998 155 D CA 2.145 56.114 54.000 -0.051 0.000 0.836 155 D CB 0.007 40.778 40.800 -0.048 0.000 0.951 155 D HN 0.241 nan 8.370 nan 0.000 0.449 156 V N -1.016 118.886 119.914 -0.020 0.000 2.358 156 V HA -0.134 3.986 4.120 0.000 0.000 0.246 156 V C 2.519 178.625 176.094 0.019 0.000 1.047 156 V CA 1.260 63.583 62.300 0.038 0.000 1.035 156 V CB -1.051 30.865 31.823 0.156 0.000 0.658 156 V HN 0.234 nan 8.190 nan 0.000 0.452 157 L N 0.051 121.271 121.223 -0.004 0.000 2.079 157 L HA -0.131 4.209 4.340 0.000 0.000 0.210 157 L C 2.709 179.540 176.870 -0.065 0.000 1.081 157 L CA 1.605 56.428 54.840 -0.027 0.000 0.752 157 L CB -0.700 41.352 42.059 -0.011 0.000 0.896 157 L HN 0.244 nan 8.230 nan 0.000 0.433 158 V N -0.505 119.369 119.914 -0.066 0.000 2.358 158 V HA -0.244 3.877 4.120 0.000 0.000 0.246 158 V C 2.641 178.666 176.094 -0.115 0.000 1.047 158 V CA 1.609 63.862 62.300 -0.079 0.000 1.035 158 V CB -0.521 31.262 31.823 -0.066 0.000 0.658 158 V HN 0.379 nan 8.190 nan 0.000 0.452 159 R N -0.515 119.895 120.500 -0.150 0.000 2.081 159 R HA -0.212 4.128 4.340 0.000 0.000 0.235 159 R C 2.426 178.644 176.300 -0.137 0.000 1.131 159 R CA 1.815 57.789 56.100 -0.210 0.000 0.960 159 R CB -0.293 29.700 30.300 -0.511 0.000 0.856 159 R HN 0.611 nan 8.270 nan 0.000 0.436 160 Q N 0.272 119.999 119.800 -0.122 0.000 2.002 160 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 160 Q C 2.031 177.706 176.000 -0.541 0.000 0.988 160 Q CA 1.945 57.570 55.803 -0.297 0.000 0.843 160 Q CB -0.151 28.426 28.738 -0.268 0.000 0.908 160 Q HN 0.360 nan 8.270 nan 0.000 0.420 161 A N 0.809 123.423 122.820 -0.342 0.000 1.908 161 A HA -0.183 4.138 4.320 0.000 0.000 0.218 161 A C 2.102 179.561 177.584 -0.208 0.000 1.181 161 A CA 1.422 53.306 52.037 -0.255 0.000 0.627 161 A CB -0.830 18.105 19.000 -0.108 0.000 0.818 161 A HN 0.490 nan 8.150 nan 0.000 0.445 162 L N 0.397 121.518 121.223 -0.169 0.000 2.083 162 L HA -0.196 4.144 4.340 0.000 0.000 0.209 162 L C 3.050 179.831 176.870 -0.148 0.000 1.083 162 L CA 1.607 56.359 54.840 -0.147 0.000 0.752 162 L CB -0.475 41.548 42.059 -0.060 0.000 0.899 162 L HN 0.657 nan 8.230 nan 0.000 0.433 163 S N -1.554 114.066 115.700 -0.134 0.000 2.383 163 S HA -0.218 4.253 4.470 0.000 0.000 0.227 163 S C 1.733 176.341 174.600 0.013 0.000 1.026 163 S CA 1.016 59.182 58.200 -0.056 0.000 0.981 163 S CB -0.713 62.472 63.200 -0.026 0.000 0.818 163 S HN 0.538 nan 8.310 nan 0.000 0.472 164 H N 1.448 120.468 119.070 -0.084 0.000 2.357 164 H HA 0.140 4.696 4.556 0.000 0.000 0.301 164 H C 2.679 177.926 175.328 -0.135 0.000 1.082 164 H CA 0.806 56.800 56.048 -0.090 0.000 1.342 164 H CB -0.256 29.458 29.762 -0.079 0.000 1.389 164 H HN 0.595 nan 8.280 nan 0.000 0.511 165 A N 1.336 124.088 122.820 -0.113 0.000 1.902 165 A HA -0.209 4.111 4.320 0.000 0.000 0.217 165 A C 2.075 179.497 177.584 -0.270 0.000 1.181 165 A CA 1.716 53.554 52.037 -0.333 0.000 0.623 165 A CB -0.346 18.159 19.000 -0.825 0.000 0.818 165 A HN 0.456 nan 8.150 nan 0.000 0.443 166 E N -0.383 119.709 120.200 -0.179 0.000 2.153 166 E HA -0.091 4.259 4.350 0.000 0.000 0.194 166 E C 2.046 178.658 176.600 0.019 0.000 0.988 166 E CA 0.853 57.255 56.400 0.003 0.000 0.811 166 E CB -0.235 29.485 29.700 0.034 0.000 0.746 166 E HN 0.628 nan 8.360 nan 0.000 0.466 167 A N 0.001 122.828 122.820 0.011 0.000 2.206 167 A HA 0.166 4.486 4.320 0.000 0.000 0.211 167 A C 1.734 179.323 177.584 0.009 0.000 1.158 167 A CA 1.034 53.082 52.037 0.018 0.000 0.761 167 A CB -0.132 18.884 19.000 0.027 0.000 0.801 167 A HN 0.361 nan 8.150 nan 0.000 0.473 168 G N -2.476 106.325 108.800 0.001 0.000 2.168 168 G HA2 0.181 4.141 3.960 0.000 0.000 0.197 168 G HA3 0.181 4.141 3.960 0.000 0.000 0.197 168 G C 0.355 175.248 174.900 -0.012 0.000 0.997 168 G CA 0.048 45.150 45.100 0.003 0.000 0.658 168 G HN 1.496 nan 8.290 nan 0.000 0.513 169 A N -0.122 122.681 122.820 -0.029 0.000 2.511 169 A HA 0.573 4.893 4.320 0.000 0.000 0.242 169 A C 1.219 178.780 177.584 -0.039 0.000 1.069 169 A CA 1.315 53.325 52.037 -0.045 0.000 0.763 169 A CB 0.298 19.260 19.000 -0.064 0.000 1.001 169 A HN 0.498 nan 8.150 nan 0.000 0.498 170 Q N 0.776 120.551 119.800 -0.041 0.000 2.354 170 Q HA 0.203 4.543 4.340 0.000 0.000 0.203 170 Q C -0.281 175.689 176.000 -0.050 0.000 0.933 170 Q CA 0.757 56.540 55.803 -0.034 0.000 0.901 170 Q CB 0.361 29.082 28.738 -0.029 0.000 1.007 170 Q HN 0.518 nan 8.270 nan 0.000 0.495 171 V N 0.727 120.598 119.914 -0.070 0.000 2.760 171 V HA 0.504 4.624 4.120 0.000 0.000 0.309 171 V C -0.757 175.295 176.094 -0.070 0.000 1.077 171 V CA -1.185 61.064 62.300 -0.086 0.000 0.910 171 V CB 2.011 33.752 31.823 -0.136 0.000 1.008 171 V HN 0.006 nan 8.190 nan 0.000 0.424 172 V N 1.044 120.935 119.914 -0.038 0.000 2.628 172 V HA 1.024 5.144 4.120 0.000 0.000 0.306 172 V C 0.010 176.115 176.094 0.019 0.000 1.045 172 V CA -0.737 61.572 62.300 0.015 0.000 0.905 172 V CB 1.718 33.581 31.823 0.065 0.000 0.997 172 V HN 1.254 nan 8.190 nan 0.000 0.436 173 A N 4.869 127.733 122.820 0.074 0.000 2.483 173 A HA 0.834 5.154 4.320 0.000 0.000 0.308 173 A C -2.852 174.874 177.584 0.236 0.000 1.291 173 A CA -1.749 50.382 52.037 0.156 0.000 0.774 173 A CB 0.998 20.121 19.000 0.206 0.000 1.134 173 A HN 0.740 nan 8.150 nan 0.000 0.471 174 P HA 0.051 nan 4.420 nan 0.000 0.268 174 P C 0.876 178.273 177.300 0.161 0.000 1.282 174 P CA 0.394 63.570 63.100 0.127 0.000 0.880 174 P CB 0.911 32.661 31.700 0.084 0.000 0.971 175 S N 1.771 117.422 115.700 -0.082 0.000 2.575 175 S HA -0.005 4.465 4.470 0.000 0.000 0.215 175 S C 0.641 174.966 174.600 -0.458 0.000 0.966 175 S CA -0.445 57.292 58.200 -0.771 0.000 0.911 175 S CB -0.663 61.985 63.200 -0.919 0.000 0.780 175 S HN 0.389 nan 8.310 nan 0.000 0.514 176 D N 1.068 121.379 120.400 -0.148 0.000 2.393 176 D HA 0.086 4.726 4.640 0.000 0.000 0.246 176 D C 0.107 176.419 176.300 0.020 0.000 1.275 176 D CA -0.345 53.632 54.000 -0.039 0.000 0.979 176 D CB 0.266 41.061 40.800 -0.009 0.000 1.101 176 D HN 0.133 nan 8.370 nan 0.000 0.505 177 M N 0.655 120.321 119.600 0.110 0.000 2.952 177 M HA 0.210 4.690 4.480 0.000 0.000 0.259 177 M C -1.218 175.158 176.300 0.126 0.000 1.306 177 M CA -0.461 54.918 55.300 0.132 0.000 0.626 177 M CB -0.183 32.511 32.600 0.157 0.000 1.423 177 M HN 0.431 nan 8.290 nan 0.000 0.459 178 M N -0.146 119.490 119.600 0.059 0.000 2.796 178 M HA 0.588 5.068 4.480 0.000 0.000 0.303 178 M C -0.748 175.568 176.300 0.026 0.000 1.240 178 M CA -0.549 54.770 55.300 0.031 0.000 0.831 178 M CB 1.620 34.215 32.600 -0.008 0.000 1.750 178 M HN 0.102 nan 8.290 nan 0.000 0.484 179 D N 0.038 120.449 120.400 0.018 0.000 2.278 179 D HA 0.620 5.260 4.640 0.000 0.000 0.245 179 D C 1.010 177.315 176.300 0.008 0.000 1.052 179 D CA 0.127 54.136 54.000 0.015 0.000 0.834 179 D CB 1.746 42.556 40.800 0.016 0.000 1.194 179 D HN 0.904 nan 8.370 nan 0.000 0.481 180 G N 2.119 110.923 108.800 0.007 0.000 2.313 180 G HA2 -0.317 3.643 3.960 0.000 0.000 0.215 180 G HA3 -0.317 3.643 3.960 0.000 0.000 0.215 180 G C 1.245 176.146 174.900 0.002 0.000 1.023 180 G CA -0.070 45.032 45.100 0.003 0.000 0.626 180 G HN 0.459 nan 8.290 nan 0.000 0.503 181 R N 0.192 120.694 120.500 0.004 0.000 2.073 181 R HA 0.091 4.431 4.340 0.000 0.000 0.234 181 R C 2.555 178.859 176.300 0.006 0.000 1.134 181 R CA 1.694 57.796 56.100 0.004 0.000 0.952 181 R CB -0.394 29.911 30.300 0.008 0.000 0.850 181 R HN 0.480 nan 8.270 nan 0.000 0.433 182 I N 0.450 121.026 120.570 0.010 0.000 2.163 182 I HA -0.200 3.970 4.170 0.000 0.000 0.243 182 I C 2.589 178.708 176.117 0.002 0.000 1.085 182 I CA 1.904 63.209 61.300 0.008 0.000 1.347 182 I CB -0.855 37.149 38.000 0.007 0.000 1.044 182 I HN 0.276 nan 8.210 nan 0.000 0.408 183 G N -0.182 108.619 108.800 0.001 0.000 2.418 183 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 183 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 183 G C 1.835 176.734 174.900 -0.002 0.000 1.158 183 G CA 0.831 45.930 45.100 -0.000 0.000 0.771 183 G HN 0.515 nan 8.290 nan 0.000 0.545 184 A N 0.681 123.499 122.820 -0.003 0.000 1.902 184 A HA 0.055 4.375 4.320 0.000 0.000 0.217 184 A C 2.408 179.987 177.584 -0.009 0.000 1.181 184 A CA 1.322 53.355 52.037 -0.007 0.000 0.623 184 A CB -0.355 18.639 19.000 -0.010 0.000 0.818 184 A HN 0.371 nan 8.150 nan 0.000 0.443 185 I N -1.042 119.524 120.570 -0.007 0.000 2.202 185 I HA -0.242 3.928 4.170 0.000 0.000 0.242 185 I C 2.649 178.765 176.117 -0.002 0.000 1.091 185 I CA 1.725 63.020 61.300 -0.009 0.000 1.368 185 I CB -0.251 37.745 38.000 -0.007 0.000 1.058 185 I HN 0.351 nan 8.210 nan 0.000 0.410 186 R N 1.319 121.819 120.500 0.001 0.000 2.080 186 R HA -0.248 4.092 4.340 0.000 0.000 0.236 186 R C 2.164 178.469 176.300 0.007 0.000 1.137 186 R CA 2.035 58.137 56.100 0.004 0.000 0.943 186 R CB -0.449 29.852 30.300 0.001 0.000 0.846 186 R HN 0.351 nan 8.270 nan 0.000 0.431 187 E N -0.772 119.430 120.200 0.003 0.000 2.058 187 E HA -0.204 4.146 4.350 0.000 0.000 0.194 187 E C 1.807 178.410 176.600 0.004 0.000 0.997 187 E CA 1.323 57.724 56.400 0.002 0.000 0.801 187 E CB -0.194 29.505 29.700 -0.002 0.000 0.746 187 E HN 0.519 nan 8.360 nan 0.000 0.450 188 A N 0.701 123.523 122.820 0.003 0.000 1.898 188 A HA -0.148 4.173 4.320 0.000 0.000 0.216 188 A C 2.158 179.764 177.584 0.037 0.000 1.181 188 A CA 1.016 53.058 52.037 0.008 0.000 0.620 188 A CB -0.603 18.394 19.000 -0.006 0.000 0.819 188 A HN 0.248 nan 8.150 nan 0.000 0.442 189 L N -0.647 120.605 121.223 0.048 0.000 2.017 189 L HA -0.192 4.148 4.340 0.000 0.000 0.208 189 L C 2.745 179.666 176.870 0.086 0.000 1.073 189 L CA 1.427 56.329 54.840 0.104 0.000 0.745 189 L CB -0.584 41.517 42.059 0.070 0.000 0.894 189 L HN 0.339 nan 8.230 nan 0.000 0.432 190 E N -0.343 119.881 120.200 0.040 0.000 2.058 190 E HA -0.229 4.121 4.350 0.000 0.000 0.194 190 E C 2.373 178.972 176.600 -0.001 0.000 0.997 190 E CA 1.547 57.958 56.400 0.017 0.000 0.801 190 E CB -0.370 29.335 29.700 0.009 0.000 0.746 190 E HN 0.289 nan 8.360 nan 0.000 0.450 191 S N 0.123 115.823 115.700 0.001 0.000 2.387 191 S HA -0.169 4.301 4.470 0.000 0.000 0.230 191 S C 1.816 176.400 174.600 -0.026 0.000 1.035 191 S CA 1.371 59.564 58.200 -0.011 0.000 1.014 191 S CB -0.059 63.136 63.200 -0.007 0.000 0.836 191 S HN 0.335 nan 8.310 nan 0.000 0.466 192 A N -0.722 122.087 122.820 -0.019 0.000 2.251 192 A HA 0.508 4.828 4.320 0.000 0.000 0.209 192 A C 1.590 179.043 177.584 -0.219 0.000 1.187 192 A CA 0.922 52.918 52.037 -0.068 0.000 0.823 192 A CB -0.777 18.244 19.000 0.034 0.000 0.846 192 A HN 1.244 nan 8.150 nan 0.000 0.486 193 G N -1.306 107.396 108.800 -0.165 0.000 2.175 193 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 193 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 193 G C 0.083 174.845 174.900 -0.230 0.000 0.982 193 G CA 0.411 45.389 45.100 -0.203 0.000 0.641 193 G HN 0.745 nan 8.290 nan 0.000 0.527 194 H N 1.426 120.490 119.070 -0.009 0.000 2.640 194 H HA 0.378 4.934 4.556 0.000 0.000 0.220 194 H C 2.074 177.398 175.328 -0.007 0.000 1.852 194 H CA 0.600 56.644 56.048 -0.007 0.000 1.275 194 H CB 0.276 30.034 29.762 -0.006 0.000 1.675 194 H HN 0.375 nan 8.280 nan 0.000 0.523 195 T N -2.319 112.270 114.554 0.058 0.000 2.962 195 T HA -0.134 4.216 4.350 0.000 0.000 0.270 195 T C 1.425 176.146 174.700 0.035 0.000 1.088 195 T CA 0.911 63.032 62.100 0.035 0.000 1.127 195 T CB 0.092 68.966 68.868 0.010 0.000 0.883 195 T HN 0.371 nan 8.240 nan 0.000 0.493 196 N N 0.800 119.527 118.700 0.044 0.000 2.230 196 N HA 0.207 4.947 4.740 0.000 0.000 0.202 196 N C -0.346 175.180 175.510 0.026 0.000 1.119 196 N CA -0.061 53.006 53.050 0.029 0.000 0.851 196 N CB 0.812 39.313 38.487 0.023 0.000 0.990 196 N HN 0.298 nan 8.380 nan 0.000 0.497 197 V N 2.416 122.353 119.914 0.039 0.000 2.521 197 V HA 0.068 4.188 4.120 0.000 0.000 0.286 197 V C 0.679 176.770 176.094 -0.005 0.000 1.034 197 V CA -0.106 62.200 62.300 0.012 0.000 1.045 197 V CB 0.404 32.229 31.823 0.004 0.000 0.974 197 V HN 0.038 nan 8.190 nan 0.000 0.480 198 R N 3.869 124.354 120.500 -0.026 0.000 2.500 198 R HA 0.590 4.931 4.340 0.000 0.000 0.275 198 R C -0.822 175.448 176.300 -0.050 0.000 1.051 198 R CA -0.556 55.520 56.100 -0.040 0.000 1.088 198 R CB 0.671 30.932 30.300 -0.065 0.000 1.063 198 R HN 0.513 nan 8.270 nan 0.000 0.511 199 I N 1.899 122.440 120.570 -0.049 0.000 2.382 199 I HA 0.324 4.494 4.170 0.000 0.000 0.286 199 I C -0.364 175.707 176.117 -0.076 0.000 1.002 199 I CA -0.088 61.186 61.300 -0.044 0.000 1.135 199 I CB 1.496 39.484 38.000 -0.019 0.000 1.288 199 I HN 0.445 nan 8.210 nan 0.000 0.448 200 M N 6.571 126.108 119.600 -0.105 0.000 2.080 200 M HA 0.673 5.154 4.480 0.000 0.000 0.350 200 M C -0.369 175.873 176.300 -0.097 0.000 1.143 200 M CA -0.493 54.698 55.300 -0.181 0.000 1.064 200 M CB 0.484 32.891 32.600 -0.321 0.000 1.429 200 M HN 0.689 nan 8.290 nan 0.000 0.418 201 A N 4.240 127.026 122.820 -0.057 0.000 2.363 201 A HA 0.330 4.650 4.320 0.000 0.000 0.270 201 A C -1.294 176.306 177.584 0.026 0.000 1.121 201 A CA -0.234 51.820 52.037 0.028 0.000 0.800 201 A CB 0.108 19.116 19.000 0.014 0.000 1.052 201 A HN 0.801 nan 8.150 nan 0.000 0.493 202 Y N 2.810 123.114 120.300 0.007 0.000 2.627 202 Y HA 0.165 4.716 4.550 0.000 0.000 0.347 202 Y C 1.512 177.412 175.900 0.000 0.000 1.099 202 Y CA 0.364 58.476 58.100 0.021 0.000 1.408 202 Y CB 0.622 39.096 38.460 0.024 0.000 1.247 202 Y HN 0.747 nan 8.280 nan 0.000 0.506 203 S N 1.851 117.602 115.700 0.086 0.000 2.341 203 S HA 0.089 4.559 4.470 0.000 0.000 0.216 203 S C 1.022 175.624 174.600 0.003 0.000 1.034 203 S CA 0.624 58.843 58.200 0.032 0.000 0.964 203 S CB 0.036 63.231 63.200 -0.008 0.000 0.882 203 S HN 0.542 nan 8.310 nan 0.000 0.469 204 A N 1.901 124.721 122.820 0.000 0.000 2.540 204 A HA 0.536 4.856 4.320 0.000 0.000 0.340 204 A C -0.197 177.308 177.584 -0.131 0.000 1.424 204 A CA -0.405 51.571 52.037 -0.101 0.000 0.940 204 A CB -0.023 18.978 19.000 0.002 0.000 1.149 204 A HN 0.272 nan 8.150 nan 0.000 0.505 205 K N 2.831 123.121 120.400 -0.183 0.000 2.394 205 K HA 0.530 4.850 4.320 0.000 0.000 0.260 205 K C -1.596 174.886 176.600 -0.197 0.000 0.967 205 K CA -0.410 55.842 56.287 -0.058 0.000 0.855 205 K CB 0.708 33.239 32.500 0.052 0.000 1.101 205 K HN 0.559 nan 8.250 nan 0.000 0.433 206 Y N 1.382 121.629 120.300 -0.088 0.000 2.335 206 Y HA 0.346 4.896 4.550 0.000 0.000 0.323 206 Y C 0.580 176.475 175.900 -0.009 0.000 1.224 206 Y CA -0.657 57.364 58.100 -0.133 0.000 1.241 206 Y CB 1.590 39.785 38.460 -0.443 0.000 1.235 206 Y HN 0.651 nan 8.280 nan 0.000 0.492 207 A N 2.426 125.322 122.820 0.128 0.000 2.457 207 A HA 0.424 4.744 4.320 0.000 0.000 0.298 207 A C 0.054 177.676 177.584 0.064 0.000 1.288 207 A CA 0.133 52.213 52.037 0.073 0.000 0.956 207 A CB -0.508 18.501 19.000 0.014 0.000 1.135 207 A HN 0.507 nan 8.150 nan 0.000 0.535 208 S N 1.395 117.067 115.700 -0.048 0.000 2.570 208 S HA 0.618 5.088 4.470 0.000 0.000 0.286 208 S C 0.831 175.281 174.600 -0.251 0.000 1.099 208 S CA 0.105 58.202 58.200 -0.172 0.000 0.913 208 S CB 1.667 64.645 63.200 -0.370 0.000 1.085 208 S HN 1.322 nan 8.310 nan 0.000 0.480 209 A N 2.399 125.085 122.820 -0.224 0.000 2.206 209 A HA 0.183 4.503 4.320 0.000 0.000 0.211 209 A C 0.848 178.266 177.584 -0.278 0.000 1.158 209 A CA 0.674 52.563 52.037 -0.246 0.000 0.761 209 A CB -0.672 18.147 19.000 -0.302 0.000 0.801 209 A HN 0.856 nan 8.150 nan 0.000 0.473 210 Y N -1.742 118.429 120.300 -0.214 0.000 2.616 210 Y HA -0.087 4.464 4.550 0.000 0.000 0.296 210 Y C 1.168 177.031 175.900 -0.061 0.000 1.154 210 Y CA 0.718 58.745 58.100 -0.122 0.000 1.325 210 Y CB -0.361 38.052 38.460 -0.078 0.000 1.007 210 Y HN 0.474 nan 8.280 nan 0.000 0.542 211 Y N -1.221 119.159 120.300 0.132 0.000 2.490 211 Y HA 0.181 4.731 4.550 0.000 0.000 0.281 211 Y C 2.224 178.176 175.900 0.087 0.000 1.174 211 Y CA -0.380 57.760 58.100 0.067 0.000 1.295 211 Y CB -1.024 37.425 38.460 -0.018 0.000 1.062 211 Y HN 0.082 nan 8.280 nan 0.000 0.522 212 G N 2.123 111.028 108.800 0.175 0.000 2.681 212 G HA2 -0.299 3.661 3.960 0.000 0.000 0.220 212 G HA3 -0.299 3.661 3.960 0.000 0.000 0.220 212 G C -0.418 174.539 174.900 0.095 0.000 1.210 212 G CA 1.201 46.364 45.100 0.106 0.000 0.783 212 G HN 0.291 nan 8.290 nan 0.000 0.609 213 P HA -0.078 nan 4.420 nan 0.000 0.218 213 P C 1.573 178.855 177.300 -0.031 0.000 1.148 213 P CA 0.665 63.774 63.100 0.014 0.000 0.822 213 P CB -0.149 31.564 31.700 0.021 0.000 0.784 214 F N 1.018 120.915 119.950 -0.089 0.000 2.161 214 F HA -0.190 4.337 4.527 0.000 0.000 0.300 214 F C 2.134 177.832 175.800 -0.170 0.000 1.089 214 F CA 1.507 59.426 58.000 -0.134 0.000 1.282 214 F CB -0.235 38.732 39.000 -0.054 0.000 1.010 214 F HN -0.247 nan 8.300 nan 0.000 0.485 215 R N 0.101 120.632 120.500 0.053 0.000 2.096 215 R HA -0.154 4.186 4.340 0.000 0.000 0.235 215 R C 1.760 177.957 176.300 -0.172 0.000 1.127 215 R CA 1.514 57.592 56.100 -0.036 0.000 0.968 215 R CB -0.595 29.735 30.300 0.050 0.000 0.861 215 R HN 0.329 nan 8.270 nan 0.000 0.440 216 D N 0.736 121.028 120.400 -0.180 0.000 2.117 216 D HA -0.092 4.548 4.640 0.000 0.000 0.198 216 D C 1.858 177.945 176.300 -0.355 0.000 0.982 216 D CA 1.428 55.300 54.000 -0.213 0.000 0.828 216 D CB -0.232 40.469 40.800 -0.165 0.000 0.967 216 D HN 0.221 nan 8.370 nan 0.000 0.464 217 A N 0.821 123.297 122.820 -0.573 0.000 1.902 217 A HA -0.124 4.196 4.320 0.000 0.000 0.217 217 A C 2.333 179.417 177.584 -0.833 0.000 1.181 217 A CA 1.987 53.461 52.037 -0.938 0.000 0.623 217 A CB -0.591 17.292 19.000 -1.862 0.000 0.818 217 A HN 0.248 nan 8.150 nan 0.000 0.443 218 V N -3.948 115.515 119.914 -0.753 0.000 3.608 218 V HA 0.511 4.631 4.120 0.000 0.000 0.269 218 V C 1.271 177.199 176.094 -0.277 0.000 1.245 218 V CA 0.678 62.702 62.300 -0.460 0.000 1.138 218 V CB -0.816 30.734 31.823 -0.455 0.000 0.841 218 V HN 1.622 nan 8.190 nan 0.000 0.451 219 G N 1.280 109.926 108.800 -0.257 0.000 2.204 219 G HA2 -0.184 3.777 3.960 0.000 0.000 0.244 219 G HA3 -0.184 3.777 3.960 0.000 0.000 0.244 219 G C 0.081 174.905 174.900 -0.127 0.000 1.062 219 G CA 0.606 45.606 45.100 -0.166 0.000 0.798 219 G HN 1.412 nan 8.290 nan 0.000 0.496 232 Y N 0.241 120.552 120.300 0.019 0.000 2.459 232 Y HA 0.618 5.168 4.550 0.000 0.000 0.271 232 Y C 0.357 176.254 175.900 -0.005 0.000 1.063 232 Y CA -0.843 57.261 58.100 0.006 0.000 1.216 232 Y CB 0.241 38.704 38.460 0.005 0.000 1.335 232 Y HN 0.230 nan 8.280 nan 0.000 0.550 233 Q N 1.736 121.281 119.800 -0.425 0.000 2.214 233 Q HA 0.473 4.813 4.340 0.000 0.000 0.251 233 Q C -0.523 175.389 176.000 -0.147 0.000 0.936 233 Q CA -0.783 54.860 55.803 -0.267 0.000 0.894 233 Q CB 1.949 30.509 28.738 -0.296 0.000 1.252 233 Q HN 0.238 nan 8.270 nan 0.000 0.448 234 M N 1.435 120.925 119.600 -0.182 0.000 2.248 234 M HA 0.022 4.502 4.480 0.000 0.000 0.337 234 M C 0.029 176.343 176.300 0.024 0.000 1.121 234 M CA -0.138 55.052 55.300 -0.185 0.000 1.155 234 M CB 0.312 32.557 32.600 -0.591 0.000 1.514 234 M HN 0.526 nan 8.290 nan 0.000 0.452 235 D N 3.743 124.200 120.400 0.095 0.000 2.417 235 D HA 0.089 4.729 4.640 0.000 0.000 0.250 235 D C -1.794 174.727 176.300 0.369 0.000 1.166 235 D CA -1.688 52.421 54.000 0.182 0.000 0.881 235 D CB 1.169 42.044 40.800 0.126 0.000 1.164 235 D HN 0.234 nan 8.370 nan 0.000 0.467 236 P HA -0.135 nan 4.420 nan 0.000 0.218 236 P C 0.785 178.222 177.300 0.229 0.000 1.146 236 P CA 1.360 64.651 63.100 0.318 0.000 0.813 236 P CB 0.170 32.004 31.700 0.224 0.000 0.778 237 A N -1.704 121.227 122.820 0.186 0.000 2.121 237 A HA -0.074 4.246 4.320 0.000 0.000 0.218 237 A C 0.914 178.598 177.584 0.166 0.000 1.154 237 A CA 0.902 53.020 52.037 0.134 0.000 0.679 237 A CB -0.792 18.268 19.000 0.101 0.000 0.795 237 A HN 0.199 nan 8.150 nan 0.000 0.458 238 N N -0.832 118.016 118.700 0.247 0.000 2.456 238 N HA 0.381 5.121 4.740 0.000 0.000 0.288 238 N C 0.472 176.161 175.510 0.299 0.000 1.059 238 N CA 0.306 53.496 53.050 0.233 0.000 0.946 238 N CB 1.702 40.307 38.487 0.196 0.000 1.150 238 N HN 0.138 nan 8.380 nan 0.000 0.479 239 S N 1.001 116.830 115.700 0.215 0.000 2.807 239 S HA 0.053 4.523 4.470 0.000 0.000 0.247 239 S C 0.731 175.435 174.600 0.174 0.000 1.078 239 S CA 0.097 58.425 58.200 0.213 0.000 0.867 239 S CB 0.034 63.324 63.200 0.150 0.000 0.797 239 S HN 0.394 nan 8.310 nan 0.000 0.515 240 D N 1.934 122.423 120.400 0.147 0.000 2.149 240 D HA -0.114 4.526 4.640 0.000 0.000 0.198 240 D C 1.771 178.193 176.300 0.204 0.000 0.990 240 D CA 1.074 55.159 54.000 0.142 0.000 0.839 240 D CB -0.399 40.495 40.800 0.155 0.000 0.948 240 D HN 0.641 nan 8.370 nan 0.000 0.460 241 E N 0.428 120.760 120.200 0.220 0.000 2.160 241 E HA -0.194 4.156 4.350 0.000 0.000 0.195 241 E C 1.907 178.610 176.600 0.172 0.000 0.991 241 E CA 1.017 57.552 56.400 0.224 0.000 0.810 241 E CB 0.038 29.817 29.700 0.132 0.000 0.742 241 E HN 0.195 nan 8.360 nan 0.000 0.466 242 A N 0.729 123.635 122.820 0.142 0.000 1.969 242 A HA -0.124 4.196 4.320 0.000 0.000 0.218 242 A C 2.130 179.792 177.584 0.129 0.000 1.169 242 A CA 0.905 53.006 52.037 0.107 0.000 0.635 242 A CB -0.476 18.629 19.000 0.175 0.000 0.810 242 A HN 0.282 nan 8.150 nan 0.000 0.445 243 L N -1.614 119.689 121.223 0.132 0.000 2.093 243 L HA -0.191 4.149 4.340 0.000 0.000 0.208 243 L C 2.477 179.411 176.870 0.107 0.000 1.085 243 L CA 1.585 56.531 54.840 0.176 0.000 0.755 243 L CB -0.772 41.302 42.059 0.026 0.000 0.904 243 L HN 0.485 nan 8.230 nan 0.000 0.435 244 H N -0.626 118.538 119.070 0.157 0.000 2.389 244 H HA -0.105 4.451 4.556 0.000 0.000 0.299 244 H C 2.270 177.627 175.328 0.048 0.000 1.081 244 H CA 1.011 57.123 56.048 0.107 0.000 1.345 244 H CB 0.200 30.006 29.762 0.074 0.000 1.393 244 H HN 0.221 nan 8.280 nan 0.000 0.520 245 E N 0.367 120.645 120.200 0.130 0.000 2.051 245 E HA -0.120 4.230 4.350 0.000 0.000 0.192 245 E C 2.473 179.056 176.600 -0.029 0.000 0.991 245 E CA 0.865 57.290 56.400 0.041 0.000 0.799 245 E CB -0.278 29.427 29.700 0.009 0.000 0.748 245 E HN 0.284 nan 8.360 nan 0.000 0.449 246 V N 1.578 121.446 119.914 -0.077 0.000 2.358 246 V HA -0.215 3.905 4.120 0.000 0.000 0.246 246 V C 2.449 178.260 176.094 -0.472 0.000 1.047 246 V CA 1.639 63.782 62.300 -0.262 0.000 1.035 246 V CB -0.798 30.848 31.823 -0.295 0.000 0.658 246 V HN 0.232 nan 8.190 nan 0.000 0.452 247 A N 0.108 122.678 122.820 -0.417 0.000 1.902 247 A HA -0.141 4.179 4.320 0.000 0.000 0.217 247 A C 2.418 179.925 177.584 -0.128 0.000 1.181 247 A CA 2.139 53.995 52.037 -0.302 0.000 0.623 247 A CB -0.743 18.303 19.000 0.078 0.000 0.818 247 A HN 0.566 nan 8.150 nan 0.000 0.443 248 A N -0.100 122.689 122.820 -0.051 0.000 1.930 248 A HA -0.148 4.172 4.320 0.000 0.000 0.217 248 A C 1.748 179.306 177.584 -0.043 0.000 1.175 248 A CA 1.844 53.870 52.037 -0.018 0.000 0.627 248 A CB -0.528 18.480 19.000 0.014 0.000 0.815 248 A HN 0.450 nan 8.150 nan 0.000 0.443 249 D N -0.267 120.090 120.400 -0.072 0.000 2.144 249 D HA -0.096 4.544 4.640 0.000 0.000 0.200 249 D C 1.762 178.015 176.300 -0.078 0.000 0.978 249 D CA 0.707 54.669 54.000 -0.063 0.000 0.833 249 D CB -0.271 40.492 40.800 -0.061 0.000 0.961 249 D HN 0.230 nan 8.370 nan 0.000 0.470 250 L N 1.043 122.185 121.223 -0.136 0.000 2.017 250 L HA -0.068 4.272 4.340 0.000 0.000 0.208 250 L C 2.386 179.221 176.870 -0.058 0.000 1.073 250 L CA 1.296 56.065 54.840 -0.118 0.000 0.745 250 L CB -1.348 40.590 42.059 -0.201 0.000 0.894 250 L HN -0.041 nan 8.230 nan 0.000 0.432 251 A N -1.002 121.789 122.820 -0.048 0.000 1.972 251 A HA -0.200 4.120 4.320 0.000 0.000 0.219 251 A C 2.084 179.662 177.584 -0.009 0.000 1.169 251 A CA 1.494 53.523 52.037 -0.013 0.000 0.635 251 A CB -0.468 18.532 19.000 0.001 0.000 0.810 251 A HN 0.541 nan 8.150 nan 0.000 0.446 252 E N -1.699 118.492 120.200 -0.015 0.000 2.511 252 E HA 0.241 4.591 4.350 0.000 0.000 0.196 252 E C 1.021 177.616 176.600 -0.009 0.000 1.066 252 E CA 0.307 56.701 56.400 -0.009 0.000 0.871 252 E CB -0.064 29.632 29.700 -0.007 0.000 0.863 252 E HN 0.754 nan 8.360 nan 0.000 0.520 253 G N 0.824 109.616 108.800 -0.014 0.000 2.154 253 G HA2 -0.219 3.741 3.960 0.000 0.000 0.186 253 G HA3 -0.219 3.741 3.960 0.000 0.000 0.186 253 G C 0.311 175.203 174.900 -0.015 0.000 1.000 253 G CA -0.216 44.878 45.100 -0.010 0.000 0.664 253 G HN 0.418 nan 8.290 nan 0.000 0.513 254 A N 0.190 122.996 122.820 -0.024 0.000 2.498 254 A HA 0.508 4.828 4.320 0.000 0.000 0.239 254 A C 1.164 178.733 177.584 -0.025 0.000 1.068 254 A CA 0.957 52.977 52.037 -0.028 0.000 0.766 254 A CB 0.288 19.265 19.000 -0.038 0.000 1.003 254 A HN 0.263 nan 8.150 nan 0.000 0.497 255 D N 0.824 121.207 120.400 -0.029 0.000 2.301 255 D HA 0.064 4.704 4.640 0.000 0.000 0.206 255 D C 0.471 176.770 176.300 -0.002 0.000 0.979 255 D CA 1.047 55.037 54.000 -0.017 0.000 0.874 255 D CB 0.111 40.894 40.800 -0.028 0.000 0.968 255 D HN 0.729 nan 8.370 nan 0.000 0.510 256 M N 0.392 119.974 119.600 -0.030 0.000 2.484 256 M HA 0.475 4.955 4.480 0.000 0.000 0.289 256 M C -0.900 175.399 176.300 -0.000 0.000 1.206 256 M CA -1.180 54.132 55.300 0.021 0.000 0.892 256 M CB 2.496 35.005 32.600 -0.153 0.000 1.712 256 M HN -0.284 nan 8.290 nan 0.000 0.462 257 V N 0.356 120.326 119.914 0.094 0.000 2.769 257 V HA 0.844 4.964 4.120 0.000 0.000 0.312 257 V C -0.751 175.395 176.094 0.086 0.000 1.061 257 V CA -0.677 61.644 62.300 0.035 0.000 0.931 257 V CB 2.279 34.093 31.823 -0.014 0.000 1.010 257 V HN 1.109 nan 8.190 nan 0.000 0.433 258 M N 3.473 123.080 119.600 0.011 0.000 2.530 258 M HA 0.765 5.245 4.480 0.000 0.000 0.307 258 M C -1.838 174.490 176.300 0.046 0.000 1.161 258 M CA -0.664 54.645 55.300 0.015 0.000 0.903 258 M CB 2.425 34.919 32.600 -0.176 0.000 1.711 258 M HN 0.653 nan 8.290 nan 0.000 0.451 259 V N 3.702 123.668 119.914 0.087 0.000 2.483 259 V HA 0.624 4.744 4.120 0.000 0.000 0.295 259 V C -0.608 175.589 176.094 0.172 0.000 1.035 259 V CA -0.543 61.843 62.300 0.143 0.000 0.896 259 V CB 1.751 33.683 31.823 0.181 0.000 0.986 259 V HN 0.823 nan 8.190 nan 0.000 0.447 260 K N 5.466 125.988 120.400 0.203 0.000 2.557 260 K HA 0.511 4.831 4.320 0.000 0.000 0.257 260 K C -2.991 173.737 176.600 0.214 0.000 0.933 260 K CA -1.531 54.903 56.287 0.245 0.000 0.820 260 K CB 2.989 35.663 32.500 0.291 0.000 1.330 260 K HN 0.319 nan 8.250 nan 0.000 0.432 261 P HA 0.068 nan 4.420 nan 0.000 0.281 261 P C -0.131 177.371 177.300 0.337 0.000 1.274 261 P CA -0.002 63.258 63.100 0.267 0.000 0.794 261 P CB 0.538 32.367 31.700 0.215 0.000 1.201 262 G N -1.426 107.568 108.800 0.323 0.000 2.598 262 G HA2 -0.005 3.955 3.960 0.000 0.000 0.225 262 G HA3 -0.005 3.955 3.960 0.000 0.000 0.225 262 G C 1.353 176.545 174.900 0.487 0.000 1.631 262 G CA 0.203 45.539 45.100 0.392 0.000 0.821 262 G HN 0.369 nan 8.290 nan 0.000 0.610 263 M N 1.156 121.015 119.600 0.432 0.000 2.149 263 M HA -0.008 4.472 4.480 0.000 0.000 0.261 263 M C -0.661 175.599 176.300 -0.067 0.000 1.064 263 M CA 1.520 56.882 55.300 0.104 0.000 1.102 263 M CB -0.380 32.221 32.600 0.001 0.000 1.369 263 M HN 0.125 nan 8.290 nan 0.000 0.408 264 P HA -0.086 nan 4.420 nan 0.000 0.234 264 P C -0.332 176.489 177.300 -0.798 0.000 1.167 264 P CA 1.205 64.010 63.100 -0.493 0.000 0.763 264 P CB -0.072 31.236 31.700 -0.653 0.000 0.835 265 Y N -2.079 118.188 120.300 -0.056 0.000 2.715 265 Y HA 0.276 4.826 4.550 0.000 0.000 0.255 265 Y C 1.586 177.512 175.900 0.042 0.000 1.139 265 Y CA -0.307 57.763 58.100 -0.050 0.000 1.151 265 Y CB -0.476 37.944 38.460 -0.067 0.000 1.201 265 Y HN -0.200 nan 8.280 nan 0.000 0.556 266 L N 0.585 121.858 121.223 0.083 0.000 2.187 266 L HA -0.234 4.106 4.340 0.000 0.000 0.213 266 L C 2.003 178.922 176.870 0.083 0.000 1.100 266 L CA 1.629 56.531 54.840 0.103 0.000 0.765 266 L CB -0.200 41.869 42.059 0.015 0.000 0.904 266 L HN 0.440 nan 8.230 nan 0.000 0.437 267 D N 0.251 120.681 120.400 0.051 0.000 2.178 267 D HA -0.202 4.438 4.640 0.000 0.000 0.202 267 D C 2.030 178.389 176.300 0.098 0.000 0.974 267 D CA 1.043 55.075 54.000 0.053 0.000 0.841 267 D CB -0.160 40.657 40.800 0.028 0.000 0.953 267 D HN 0.246 nan 8.370 nan 0.000 0.478 268 I N 1.190 121.853 120.570 0.154 0.000 2.252 268 I HA -0.166 4.004 4.170 0.000 0.000 0.245 268 I C 2.764 178.987 176.117 0.176 0.000 1.102 268 I CA 0.385 61.806 61.300 0.202 0.000 1.385 268 I CB -1.045 37.142 38.000 0.312 0.000 1.064 268 I HN -0.044 nan 8.210 nan 0.000 0.414 269 V N 1.268 121.287 119.914 0.175 0.000 2.287 269 V HA -0.304 3.816 4.120 0.000 0.000 0.248 269 V C 2.791 178.948 176.094 0.106 0.000 1.053 269 V CA 2.097 64.484 62.300 0.146 0.000 1.027 269 V CB -0.840 31.081 31.823 0.164 0.000 0.646 269 V HN 0.321 nan 8.190 nan 0.000 0.447 270 R N 0.461 121.014 120.500 0.087 0.000 2.073 270 R HA -0.124 4.216 4.340 0.000 0.000 0.234 270 R C 2.393 178.722 176.300 0.049 0.000 1.134 270 R CA 1.728 57.861 56.100 0.055 0.000 0.952 270 R CB -0.469 29.855 30.300 0.040 0.000 0.850 270 R HN 0.459 nan 8.270 nan 0.000 0.433 271 R N -0.636 119.901 120.500 0.061 0.000 2.075 271 R HA -0.052 4.288 4.340 0.000 0.000 0.232 271 R C 2.242 178.574 176.300 0.052 0.000 1.126 271 R CA 1.526 57.651 56.100 0.042 0.000 0.963 271 R CB -0.451 29.883 30.300 0.057 0.000 0.858 271 R HN 0.095 nan 8.270 nan 0.000 0.435 272 V N 1.645 121.634 119.914 0.124 0.000 2.295 272 V HA -0.262 3.858 4.120 0.000 0.000 0.246 272 V C 2.328 178.539 176.094 0.194 0.000 1.049 272 V CA 1.861 64.295 62.300 0.223 0.000 1.024 272 V CB -0.412 31.545 31.823 0.224 0.000 0.648 272 V HN 0.199 nan 8.190 nan 0.000 0.447 273 K N 0.788 121.254 120.400 0.111 0.000 2.026 273 K HA -0.187 4.133 4.320 0.000 0.000 0.208 273 K C 1.703 178.324 176.600 0.036 0.000 1.048 273 K CA 1.960 58.292 56.287 0.075 0.000 0.929 273 K CB -0.698 31.824 32.500 0.038 0.000 0.713 273 K HN 0.442 nan 8.250 nan 0.000 0.439 274 D N 0.132 120.533 120.400 0.002 0.000 2.117 274 D HA -0.143 4.497 4.640 0.000 0.000 0.197 274 D C 1.813 178.048 176.300 -0.109 0.000 0.987 274 D CA 1.210 55.186 54.000 -0.040 0.000 0.829 274 D CB -0.142 40.635 40.800 -0.039 0.000 0.961 274 D HN 0.379 nan 8.370 nan 0.000 0.460 275 E N -0.641 119.438 120.200 -0.201 0.000 2.072 275 E HA -0.068 4.282 4.350 0.000 0.000 0.190 275 E C 1.310 177.546 176.600 -0.607 0.000 0.982 275 E CA 0.951 57.054 56.400 -0.495 0.000 0.803 275 E CB -0.090 29.128 29.700 -0.802 0.000 0.755 275 E HN 0.241 nan 8.360 nan 0.000 0.453 276 F N -0.435 119.515 119.950 0.000 0.000 2.712 276 F HA 0.396 4.923 4.527 0.000 0.000 0.297 276 F C 0.417 176.220 175.800 0.006 0.000 1.114 276 F CA -0.033 57.970 58.000 0.004 0.000 1.305 276 F CB 0.281 39.286 39.000 0.008 0.000 1.086 276 F HN -0.225 nan 8.300 nan 0.000 0.599 277 R N 0.185 120.766 120.500 0.135 0.000 3.416 277 R HA -0.148 4.192 4.340 0.000 0.000 0.263 277 R C -0.218 176.140 176.300 0.096 0.000 1.053 277 R CA 0.398 56.548 56.100 0.083 0.000 0.705 277 R CB -2.052 28.277 30.300 0.048 0.000 1.124 277 R HN 0.264 nan 8.270 nan 0.000 0.444 278 A N 0.363 123.257 122.820 0.123 0.000 2.346 278 A HA 0.756 5.076 4.320 0.000 0.000 0.313 278 A C -2.477 175.151 177.584 0.073 0.000 1.140 278 A CA -1.762 50.333 52.037 0.096 0.000 0.826 278 A CB 0.957 20.017 19.000 0.100 0.000 1.332 278 A HN -0.078 nan 8.150 nan 0.000 0.457 279 P HA 0.246 nan 4.420 nan 0.000 0.265 279 P C -0.741 176.638 177.300 0.133 0.000 1.222 279 P CA 0.685 63.848 63.100 0.106 0.000 0.767 279 P CB 0.544 32.385 31.700 0.234 0.000 0.801 280 T N 4.486 118.976 114.554 -0.105 0.000 2.792 280 T HA 0.565 4.915 4.350 0.000 0.000 0.280 280 T C -0.444 174.026 174.700 -0.383 0.000 0.990 280 T CA -0.119 61.940 62.100 -0.068 0.000 0.960 280 T CB 0.339 69.185 68.868 -0.037 0.000 0.939 280 T HN 0.024 nan 8.240 nan 0.000 0.439 281 F N 1.464 121.372 119.950 -0.070 0.000 2.556 281 F HA 0.795 5.322 4.527 0.000 0.000 0.327 281 F C 0.004 175.727 175.800 -0.127 0.000 1.059 281 F CA -1.026 56.900 58.000 -0.123 0.000 0.953 281 F CB 1.797 40.695 39.000 -0.171 0.000 1.227 281 F HN 0.267 nan 8.300 nan 0.000 0.478 282 V N 2.182 122.061 119.914 -0.059 0.000 2.808 282 V HA 0.443 4.563 4.120 0.000 0.000 0.308 282 V C -2.071 173.898 176.094 -0.208 0.000 1.099 282 V CA -0.650 61.572 62.300 -0.131 0.000 0.920 282 V CB 1.886 33.566 31.823 -0.238 0.000 1.014 282 V HN 0.582 nan 8.190 nan 0.000 0.425 283 Y N 4.944 125.145 120.300 -0.164 0.000 2.353 283 Y HA 0.455 5.005 4.550 0.000 0.000 0.340 283 Y C 0.372 176.229 175.900 -0.073 0.000 0.972 283 Y CA -0.329 57.699 58.100 -0.120 0.000 1.157 283 Y CB 1.505 39.967 38.460 0.004 0.000 1.157 283 Y HN 0.731 nan 8.280 nan 0.000 0.495 284 Q N 6.696 126.607 119.800 0.185 0.000 2.423 284 Q HA 0.401 4.741 4.340 0.000 0.000 0.235 284 Q C -0.436 175.877 176.000 0.522 0.000 1.100 284 Q CA -0.564 55.429 55.803 0.318 0.000 0.908 284 Q CB 0.201 29.126 28.738 0.312 0.000 1.312 284 Q HN 0.672 nan 8.270 nan 0.000 0.497 285 V N 1.229 121.413 119.914 0.450 0.000 3.441 285 V HA 0.115 4.235 4.120 0.000 0.000 0.300 285 V C 1.441 177.840 176.094 0.508 0.000 1.091 285 V CA 0.505 63.054 62.300 0.415 0.000 1.099 285 V CB 1.028 32.992 31.823 0.235 0.000 1.138 285 V HN 0.897 nan 8.190 nan 0.000 0.471 286 S N 1.453 117.413 115.700 0.434 0.000 2.372 286 S HA -0.155 4.315 4.470 0.000 0.000 0.227 286 S C 1.919 176.670 174.600 0.251 0.000 1.044 286 S CA 1.626 59.932 58.200 0.176 0.000 1.050 286 S CB -1.601 61.677 63.200 0.131 0.000 0.901 286 S HN 1.604 nan 8.310 nan 0.000 0.447 287 G N 1.278 110.253 108.800 0.291 0.000 2.432 287 G HA2 -0.107 3.853 3.960 0.000 0.000 0.219 287 G HA3 -0.107 3.853 3.960 0.000 0.000 0.219 287 G C 1.371 176.489 174.900 0.363 0.000 1.135 287 G CA 0.743 46.028 45.100 0.309 0.000 0.767 287 G HN 0.671 nan 8.290 nan 0.000 0.550 288 E N -0.705 119.720 120.200 0.376 0.000 2.072 288 E HA -0.141 4.209 4.350 0.000 0.000 0.191 288 E C 2.038 178.950 176.600 0.519 0.000 0.985 288 E CA 0.942 57.583 56.400 0.402 0.000 0.801 288 E CB -0.272 29.642 29.700 0.356 0.000 0.750 288 E HN 0.577 nan 8.360 nan 0.000 0.452 289 Y N 1.390 121.871 120.300 0.302 0.000 2.145 289 Y HA -0.261 4.289 4.550 0.000 0.000 0.286 289 Y C 2.254 178.242 175.900 0.146 0.000 1.145 289 Y CA 1.661 59.831 58.100 0.117 0.000 1.148 289 Y CB -0.395 38.002 38.460 -0.105 0.000 0.981 289 Y HN -0.004 nan 8.280 nan 0.000 0.507 290 A N 0.651 123.589 122.820 0.196 0.000 1.883 290 A HA -0.237 4.083 4.320 0.000 0.000 0.217 290 A C 2.346 179.956 177.584 0.043 0.000 1.186 290 A CA 2.145 54.229 52.037 0.078 0.000 0.624 290 A CB -0.883 18.196 19.000 0.131 0.000 0.822 290 A HN 0.628 nan 8.150 nan 0.000 0.444 291 M N -1.656 118.014 119.600 0.117 0.000 2.080 291 M HA -0.217 4.263 4.480 0.000 0.000 0.260 291 M C 2.189 178.497 176.300 0.013 0.000 1.068 291 M CA 2.082 57.420 55.300 0.063 0.000 1.109 291 M CB -0.605 32.028 32.600 0.054 0.000 1.342 291 M HN 0.601 nan 8.290 nan 0.000 0.405 292 H N -0.949 118.176 119.070 0.092 0.000 2.326 292 H HA -0.135 4.421 4.556 0.000 0.000 0.301 292 H C 1.912 177.265 175.328 0.042 0.000 1.081 292 H CA 1.968 58.080 56.048 0.107 0.000 1.334 292 H CB -0.119 29.781 29.762 0.229 0.000 1.385 292 H HN 0.196 nan 8.280 nan 0.000 0.504 293 M N 0.214 119.856 119.600 0.071 0.000 2.117 293 M HA -0.025 4.455 4.480 0.000 0.000 0.262 293 M C 2.391 178.650 176.300 -0.068 0.000 1.065 293 M CA 1.663 56.932 55.300 -0.052 0.000 1.114 293 M CB -0.610 31.760 32.600 -0.382 0.000 1.361 293 M HN 0.311 nan 8.290 nan 0.000 0.408 294 G N -0.846 107.902 108.800 -0.085 0.000 2.440 294 G HA2 -0.161 3.799 3.960 0.000 0.000 0.218 294 G HA3 -0.161 3.799 3.960 0.000 0.000 0.218 294 G C 1.543 176.299 174.900 -0.239 0.000 1.154 294 G CA 1.051 46.066 45.100 -0.142 0.000 0.767 294 G HN 0.651 nan 8.290 nan 0.000 0.552 295 A N 0.507 123.246 122.820 -0.135 0.000 1.930 295 A HA 0.118 4.438 4.320 0.000 0.000 0.217 295 A C 2.396 179.919 177.584 -0.102 0.000 1.175 295 A CA 1.154 53.128 52.037 -0.104 0.000 0.627 295 A CB -0.282 18.789 19.000 0.118 0.000 0.815 295 A HN 0.391 nan 8.150 nan 0.000 0.443 296 I N -0.527 120.016 120.570 -0.046 0.000 2.202 296 I HA -0.292 3.878 4.170 0.000 0.000 0.242 296 I C 2.703 178.774 176.117 -0.078 0.000 1.091 296 I CA 1.394 62.678 61.300 -0.026 0.000 1.368 296 I CB -0.439 37.567 38.000 0.011 0.000 1.058 296 I HN 0.414 nan 8.210 nan 0.000 0.410 297 Q N 0.495 120.227 119.800 -0.113 0.000 2.167 297 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 297 Q C 1.505 177.379 176.000 -0.211 0.000 0.970 297 Q CA 1.042 56.770 55.803 -0.126 0.000 0.855 297 Q CB -0.211 28.461 28.738 -0.110 0.000 0.911 297 Q HN 0.498 nan 8.270 nan 0.000 0.438 298 N N -0.352 118.108 118.700 -0.399 0.000 2.515 298 N HA -0.001 4.739 4.740 0.000 0.000 0.185 298 N C 0.836 176.104 175.510 -0.404 0.000 1.109 298 N CA 1.000 53.682 53.050 -0.612 0.000 0.903 298 N CB 0.555 38.128 38.487 -1.523 0.000 0.969 298 N HN 0.405 nan 8.380 nan 0.000 0.450 299 G N -0.488 108.201 108.800 -0.185 0.000 2.143 299 G HA2 -0.215 3.745 3.960 0.000 0.000 0.248 299 G HA3 -0.215 3.745 3.960 0.000 0.000 0.248 299 G C 0.558 175.574 174.900 0.193 0.000 0.991 299 G CA 0.260 45.366 45.100 0.011 0.000 0.689 299 G HN 0.283 nan 8.290 nan 0.000 0.522 300 W N -1.126 120.172 121.300 -0.004 0.000 2.576 300 W HA 0.599 5.259 4.660 0.000 0.000 0.270 300 W C 0.764 177.276 176.519 -0.011 0.000 1.255 300 W CA -0.019 57.321 57.345 -0.010 0.000 1.314 300 W CB -0.168 29.283 29.460 -0.015 0.000 1.101 300 W HN 0.226 nan 8.180 nan 0.000 0.595 301 L N -0.498 120.848 121.223 0.205 0.000 2.401 301 L HA 0.611 4.951 4.340 0.000 0.000 0.266 301 L C 0.266 177.176 176.870 0.066 0.000 0.991 301 L CA -1.729 53.180 54.840 0.115 0.000 0.818 301 L CB 1.011 43.133 42.059 0.106 0.000 1.321 301 L HN -0.169 nan 8.230 nan 0.000 0.413 302 A N 1.955 124.802 122.820 0.044 0.000 2.406 302 A HA 0.318 4.638 4.320 0.000 0.000 0.243 302 A C 1.028 178.614 177.584 0.003 0.000 1.082 302 A CA 0.218 52.268 52.037 0.022 0.000 0.786 302 A CB 0.064 19.072 19.000 0.013 0.000 1.029 302 A HN 0.881 nan 8.150 nan 0.000 0.495 303 E N 0.655 120.849 120.200 -0.009 0.000 2.418 303 E HA -0.130 4.220 4.350 0.000 0.000 0.197 303 E C 1.361 177.921 176.600 -0.066 0.000 1.026 303 E CA 1.083 57.459 56.400 -0.039 0.000 0.862 303 E CB -0.320 29.363 29.700 -0.027 0.000 0.799 303 E HN 0.676 nan 8.360 nan 0.000 0.518 304 S N 0.710 116.383 115.700 -0.044 0.000 2.469 304 S HA -0.125 4.345 4.470 0.000 0.000 0.238 304 S C 1.999 176.557 174.600 -0.069 0.000 0.998 304 S CA 0.708 58.877 58.200 -0.051 0.000 0.957 304 S CB -0.201 62.981 63.200 -0.029 0.000 0.764 304 S HN 0.227 nan 8.310 nan 0.000 0.514 305 V N 1.612 121.490 119.914 -0.060 0.000 2.720 305 V HA -0.075 4.045 4.120 0.000 0.000 0.256 305 V C 1.981 177.976 176.094 -0.165 0.000 1.082 305 V CA 1.429 63.697 62.300 -0.053 0.000 1.101 305 V CB -0.586 31.264 31.823 0.045 0.000 0.693 305 V HN 0.603 nan 8.190 nan 0.000 0.479 306 I N -0.913 119.486 120.570 -0.285 0.000 2.179 306 I HA -0.212 3.958 4.170 0.000 0.000 0.242 306 I C 2.228 178.177 176.117 -0.279 0.000 1.088 306 I CA 1.280 62.280 61.300 -0.499 0.000 1.357 306 I CB -0.335 37.270 38.000 -0.657 0.000 1.051 306 I HN 0.287 nan 8.210 nan 0.000 0.409 307 L N 0.514 121.634 121.223 -0.171 0.000 2.141 307 L HA -0.176 4.164 4.340 0.000 0.000 0.209 307 L C 2.432 179.247 176.870 -0.092 0.000 1.094 307 L CA 1.621 56.402 54.840 -0.098 0.000 0.763 307 L CB -0.963 41.057 42.059 -0.065 0.000 0.908 307 L HN 0.282 nan 8.230 nan 0.000 0.437 308 E N -0.746 119.394 120.200 -0.100 0.000 2.077 308 E HA -0.225 4.125 4.350 0.000 0.000 0.193 308 E C 2.264 178.784 176.600 -0.132 0.000 0.989 308 E CA 1.458 57.803 56.400 -0.092 0.000 0.800 308 E CB 0.074 29.733 29.700 -0.068 0.000 0.746 308 E HN 0.559 nan 8.360 nan 0.000 0.452 309 S N 0.183 115.782 115.700 -0.169 0.000 2.402 309 S HA -0.107 4.363 4.470 0.000 0.000 0.229 309 S C 2.023 176.449 174.600 -0.290 0.000 1.021 309 S CA 0.820 58.869 58.200 -0.253 0.000 0.974 309 S CB -0.372 62.641 63.200 -0.313 0.000 0.800 309 S HN 0.306 nan 8.310 nan 0.000 0.484 310 L N 1.372 122.539 121.223 -0.093 0.000 2.209 310 L HA 0.033 4.374 4.340 0.000 0.000 0.207 310 L C 3.198 180.092 176.870 0.040 0.000 1.094 310 L CA 1.389 56.288 54.840 0.099 0.000 0.790 310 L CB -0.965 41.165 42.059 0.118 0.000 0.932 310 L HN 0.526 nan 8.230 nan 0.000 0.447 311 T N -0.756 113.773 114.554 -0.042 0.000 2.915 311 T HA -0.087 4.263 4.350 0.000 0.000 0.269 311 T C 1.921 176.577 174.700 -0.073 0.000 1.071 311 T CA 1.091 63.169 62.100 -0.036 0.000 1.132 311 T CB 0.012 68.859 68.868 -0.036 0.000 0.878 311 T HN 0.305 nan 8.240 nan 0.000 0.479 312 A N 0.736 123.451 122.820 -0.175 0.000 1.908 312 A HA 0.085 4.405 4.320 0.000 0.000 0.218 312 A C 1.966 179.435 177.584 -0.191 0.000 1.181 312 A CA 1.563 53.463 52.037 -0.228 0.000 0.627 312 A CB -1.119 17.664 19.000 -0.362 0.000 0.818 312 A HN 0.575 nan 8.150 nan 0.000 0.445 313 F N 0.457 120.397 119.950 -0.015 0.000 2.171 313 F HA -0.129 4.398 4.527 0.000 0.000 0.300 313 F C 2.336 178.117 175.800 -0.033 0.000 1.090 313 F CA 1.471 59.461 58.000 -0.016 0.000 1.293 313 F CB -0.268 38.723 39.000 -0.014 0.000 1.013 313 F HN 0.073 nan 8.300 nan 0.000 0.486 314 K N 0.213 120.689 120.400 0.127 0.000 2.057 314 K HA -0.129 4.191 4.320 0.000 0.000 0.206 314 K C 2.212 178.825 176.600 0.021 0.000 1.050 314 K CA 0.978 57.294 56.287 0.049 0.000 0.935 314 K CB -0.676 31.838 32.500 0.023 0.000 0.715 314 K HN 0.232 nan 8.250 nan 0.000 0.439 315 R N 0.865 121.368 120.500 0.005 0.000 2.096 315 R HA -0.075 4.265 4.340 0.000 0.000 0.235 315 R C 1.985 178.286 176.300 0.002 0.000 1.127 315 R CA 1.415 57.510 56.100 -0.009 0.000 0.968 315 R CB -0.157 30.126 30.300 -0.028 0.000 0.861 315 R HN 0.151 nan 8.270 nan 0.000 0.440 316 A N -0.672 122.158 122.820 0.017 0.000 2.119 316 A HA 0.102 4.423 4.320 0.000 0.000 0.217 316 A C 1.454 179.065 177.584 0.044 0.000 1.153 316 A CA 1.263 53.322 52.037 0.036 0.000 0.692 316 A CB -0.115 18.924 19.000 0.064 0.000 0.799 316 A HN 0.627 nan 8.150 nan 0.000 0.458 317 G N -2.897 105.924 108.800 0.034 0.000 2.205 317 G HA2 0.232 4.192 3.960 0.000 0.000 0.180 317 G HA3 0.232 4.192 3.960 0.000 0.000 0.180 317 G C 0.287 175.179 174.900 -0.014 0.000 1.004 317 G CA 0.036 45.143 45.100 0.013 0.000 0.670 317 G HN 1.402 nan 8.290 nan 0.000 0.496 318 A N 0.299 123.115 122.820 -0.007 0.000 2.388 318 A HA 0.593 4.913 4.320 0.000 0.000 0.257 318 A C 1.060 178.533 177.584 -0.185 0.000 1.095 318 A CA 0.697 52.673 52.037 -0.101 0.000 0.791 318 A CB 0.410 19.374 19.000 -0.059 0.000 1.029 318 A HN 0.145 nan 8.150 nan 0.000 0.489 319 D N 1.455 121.627 120.400 -0.381 0.000 2.216 319 D HA 0.134 4.774 4.640 0.000 0.000 0.208 319 D C 0.917 176.934 176.300 -0.472 0.000 0.960 319 D CA 1.599 55.350 54.000 -0.415 0.000 0.861 319 D CB 0.308 40.797 40.800 -0.518 0.000 0.985 319 D HN 0.667 nan 8.370 nan 0.000 0.493 320 G N 0.133 108.472 108.800 -0.769 0.000 2.620 320 G HA2 0.621 4.581 3.960 0.000 0.000 0.301 320 G HA3 0.621 4.581 3.960 0.000 0.000 0.301 320 G C -1.218 173.564 174.900 -0.196 0.000 1.347 320 G CA -0.521 44.354 45.100 -0.375 0.000 0.971 320 G HN -0.023 nan 8.290 nan 0.000 0.488 321 I N 0.961 121.455 120.570 -0.127 0.000 2.447 321 I HA 0.271 4.441 4.170 0.000 0.000 0.287 321 I C -0.869 175.092 176.117 -0.259 0.000 1.023 321 I CA -0.659 60.496 61.300 -0.241 0.000 1.083 321 I CB 2.238 40.102 38.000 -0.227 0.000 1.245 321 I HN 0.125 nan 8.210 nan 0.000 0.434 322 L N 5.713 126.699 121.223 -0.395 0.000 2.283 322 L HA 0.499 4.839 4.340 0.000 0.000 0.287 322 L C 0.332 176.864 176.870 -0.563 0.000 1.073 322 L CA 0.386 54.853 54.840 -0.622 0.000 0.822 322 L CB 0.977 42.355 42.059 -1.134 0.000 1.186 322 L HN 0.591 nan 8.230 nan 0.000 0.436 323 T N 1.382 115.672 114.554 -0.440 0.000 2.971 323 T HA 0.360 4.710 4.350 0.000 0.000 0.304 323 T C 0.576 175.089 174.700 -0.312 0.000 1.038 323 T CA -0.371 61.585 62.100 -0.240 0.000 1.007 323 T CB 0.539 69.420 68.868 0.023 0.000 1.055 323 T HN 0.383 nan 8.240 nan 0.000 0.451 324 Y N 2.824 123.057 120.300 -0.112 0.000 2.571 324 Y HA 0.186 4.736 4.550 0.000 0.000 0.294 324 Y C 1.250 177.016 175.900 -0.224 0.000 1.141 324 Y CA 0.389 58.292 58.100 -0.328 0.000 1.308 324 Y CB -0.223 37.786 38.460 -0.751 0.000 1.002 324 Y HN 0.633 nan 8.280 nan 0.000 0.551 325 F N -0.886 119.201 119.950 0.227 0.000 2.773 325 F HA 0.232 4.759 4.527 0.000 0.000 0.304 325 F C 2.045 177.884 175.800 0.064 0.000 1.129 325 F CA -0.139 57.989 58.000 0.214 0.000 1.378 325 F CB -0.709 38.418 39.000 0.212 0.000 1.095 325 F HN 0.024 nan 8.300 nan 0.000 0.565 326 A N 0.364 123.240 122.820 0.094 0.000 1.892 326 A HA -0.276 4.044 4.320 0.000 0.000 0.218 326 A C 2.417 180.007 177.584 0.010 0.000 1.188 326 A CA 2.034 54.066 52.037 -0.009 0.000 0.631 326 A CB -0.570 18.323 19.000 -0.178 0.000 0.822 326 A HN 0.364 nan 8.150 nan 0.000 0.447 327 K N -0.842 119.562 120.400 0.007 0.000 2.002 327 K HA -0.244 4.076 4.320 0.000 0.000 0.209 327 K C 2.283 178.964 176.600 0.135 0.000 1.048 327 K CA 1.837 58.178 56.287 0.090 0.000 0.930 327 K CB -0.217 32.397 32.500 0.190 0.000 0.714 327 K HN 0.494 nan 8.250 nan 0.000 0.438 328 Q N 0.194 120.102 119.800 0.180 0.000 2.061 328 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 328 Q C 2.048 178.112 176.000 0.106 0.000 0.984 328 Q CA 2.127 58.030 55.803 0.166 0.000 0.846 328 Q CB -0.386 28.496 28.738 0.241 0.000 0.902 328 Q HN 0.458 nan 8.270 nan 0.000 0.421 329 A N 0.640 123.522 122.820 0.105 0.000 1.908 329 A HA -0.144 4.176 4.320 0.000 0.000 0.218 329 A C 2.282 179.892 177.584 0.043 0.000 1.181 329 A CA 1.809 53.878 52.037 0.054 0.000 0.627 329 A CB -1.069 17.968 19.000 0.062 0.000 0.818 329 A HN 0.402 nan 8.150 nan 0.000 0.445 330 A N -0.343 122.506 122.820 0.050 0.000 1.933 330 A HA -0.156 4.164 4.320 0.000 0.000 0.218 330 A C 1.915 179.527 177.584 0.048 0.000 1.175 330 A CA 1.623 53.685 52.037 0.042 0.000 0.628 330 A CB -0.494 18.532 19.000 0.044 0.000 0.814 330 A HN 0.646 nan 8.150 nan 0.000 0.444 331 E N -0.486 119.751 120.200 0.062 0.000 2.077 331 E HA -0.231 4.119 4.350 0.000 0.000 0.193 331 E C 2.302 178.927 176.600 0.041 0.000 0.989 331 E CA 1.422 57.856 56.400 0.058 0.000 0.800 331 E CB -0.178 29.565 29.700 0.071 0.000 0.746 331 E HN 0.739 nan 8.360 nan 0.000 0.452 332 Q N 0.470 120.291 119.800 0.036 0.000 2.046 332 Q HA -0.054 4.286 4.340 0.000 0.000 0.200 332 Q C 0.604 176.614 176.000 0.017 0.000 0.975 332 Q CA 0.558 56.374 55.803 0.021 0.000 0.836 332 Q CB -0.077 28.666 28.738 0.009 0.000 0.896 332 Q HN 0.241 nan 8.270 nan 0.000 0.428 333 L N 1.828 123.061 121.223 0.017 0.000 2.737 333 L HA -0.113 4.227 4.340 0.000 0.000 0.288 333 L C 0.691 177.571 176.870 0.017 0.000 1.185 333 L CA 0.425 55.274 54.840 0.014 0.000 1.127 333 L CB -0.154 41.913 42.059 0.014 0.000 1.432 333 L HN 0.217 nan 8.230 nan 0.000 0.449 334 R N -0.100 120.409 120.500 0.015 0.000 3.892 334 R HA 0.114 4.454 4.340 0.000 0.000 0.051 334 R C 0.240 176.548 176.300 0.013 0.000 0.775 334 R CA -0.590 55.519 56.100 0.016 0.000 2.306 334 R CB 0.087 30.398 30.300 0.019 0.000 1.401 334 R HN 0.289 nan 8.270 nan 0.000 0.457 335 R N 0.000 120.507 120.500 0.012 0.000 2.786 335 R HA 0.000 4.340 4.340 0.000 0.000 0.208 335 R CA 0.000 56.106 56.100 0.010 0.000 0.921 335 R CB 0.000 30.304 30.300 0.007 0.000 0.687 335 R HN 0.000 nan 8.270 nan 0.000 0.535