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 2zbv_1_C DATA FIRST_RESID 2 DATA SEQUENCE IGFLTDWGLK SHYVGVAKAV IKRINPSAEI IDITHEVEPF NVRKASHVLY DATA SEQUENCE RASLDFPPST VFLVVVDYGV GTSRKAIVXK TKNDQYFVAP DNGVLTVVAE DATA SEQUENCE EYGVAEIREI ENRELFYKKN PSFTFHGRDI FAPVAAHLDX GLPLERVGDR DATA SEQUENCE LLSYEVLKXR KPVVEXXKVI GEVAIVDTFG NVSTNIPFDL FLKLSVDFDD DATA SEQUENCE VVRVRVGRKE FKAAVAKAFG DVDTGELLVH PDSAGFLEIA VNLGDASQVL DATA SEQUENCE SVKEGDEIEI C 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.974 176.117 -0.239 0.000 1.063 2 I CA 0.000 61.149 61.300 -0.251 0.000 1.566 2 I CB 0.000 37.875 38.000 -0.209 0.000 1.214 3 G N 5.323 113.815 108.800 -0.513 0.000 2.320 3 G HA2 0.581 4.541 3.960 -0.001 0.000 0.300 3 G HA3 0.581 4.541 3.960 -0.001 0.000 0.300 3 G C -1.302 173.586 174.900 -0.019 0.000 1.126 3 G CA -0.142 44.708 45.100 -0.417 0.000 0.896 3 G HN 0.319 nan 8.290 nan 0.000 0.436 4 F N 3.518 123.413 119.950 -0.092 0.000 2.426 4 F HA 0.688 5.214 4.527 -0.001 0.000 0.348 4 F C -0.959 174.704 175.800 -0.228 0.000 1.124 4 F CA -2.107 55.842 58.000 -0.086 0.000 1.008 4 F CB 1.935 40.951 39.000 0.026 0.000 1.139 4 F HN 0.303 nan 8.300 nan 0.000 0.452 5 L N 6.374 127.613 121.223 0.028 0.000 2.439 5 L HA 0.688 5.027 4.340 -0.001 0.000 0.270 5 L C -0.772 175.890 176.870 -0.347 0.000 0.972 5 L CA 0.065 54.739 54.840 -0.278 0.000 0.836 5 L CB 1.874 43.876 42.059 -0.096 0.000 1.255 5 L HN 0.739 nan 8.230 nan 0.000 0.404 6 T N -0.161 114.083 114.554 -0.516 0.000 2.754 6 T HA 0.523 4.873 4.350 -0.001 0.000 0.296 6 T C -0.559 173.971 174.700 -0.283 0.000 1.205 6 T CA 0.055 61.838 62.100 -0.529 0.000 1.009 6 T CB 1.548 69.616 68.868 -1.333 0.000 1.368 6 T HN 0.594 nan 8.240 nan 0.000 0.509 7 D N -1.133 119.182 120.400 -0.142 0.000 2.501 7 D HA 0.131 4.770 4.640 -0.001 0.000 0.224 7 D C 0.440 176.863 176.300 0.206 0.000 1.202 7 D CA -0.412 53.604 54.000 0.025 0.000 0.829 7 D CB -0.253 40.569 40.800 0.037 0.000 1.023 7 D HN 0.547 nan 8.370 nan 0.000 0.499 8 W N 2.246 123.558 121.300 0.019 0.000 2.519 8 W HA 0.391 5.050 4.660 -0.001 0.000 0.266 8 W C 1.374 177.910 176.519 0.029 0.000 1.253 8 W CA 0.678 58.042 57.345 0.032 0.000 1.274 8 W CB -0.848 28.641 29.460 0.050 0.000 1.114 8 W HN 0.270 nan 8.180 nan 0.000 0.596 9 G N 0.043 108.965 108.800 0.204 0.000 2.716 9 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.686 9 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.686 9 G C -0.013 174.930 174.900 0.072 0.000 1.337 9 G CA -0.397 44.765 45.100 0.104 0.000 0.829 9 G HN 0.149 nan 8.290 nan 0.000 0.599 10 L N 0.472 121.713 121.223 0.030 0.000 2.567 10 L HA 0.197 4.537 4.340 -0.001 0.000 0.225 10 L C 2.714 179.576 176.870 -0.013 0.000 1.119 10 L CA 0.959 55.797 54.840 -0.003 0.000 0.871 10 L CB -0.075 41.990 42.059 0.009 0.000 1.036 10 L HN 0.765 nan 8.230 nan 0.000 0.459 11 K N 0.080 120.472 120.400 -0.014 0.000 2.103 11 K HA -0.014 4.305 4.320 -0.001 0.000 0.204 11 K C 0.951 177.509 176.600 -0.068 0.000 1.052 11 K CA 0.504 56.772 56.287 -0.031 0.000 0.945 11 K CB 0.278 32.761 32.500 -0.027 0.000 0.722 11 K HN 0.117 nan 8.250 nan 0.000 0.443 12 S N 0.385 116.010 115.700 -0.124 0.000 2.632 12 S HA 0.028 4.497 4.470 -0.001 0.000 0.267 12 S C 0.682 175.120 174.600 -0.270 0.000 1.276 12 S CA -0.641 57.368 58.200 -0.319 0.000 0.998 12 S CB 0.879 63.664 63.200 -0.691 0.000 0.953 12 S HN 0.498 nan 8.310 nan 0.000 0.547 13 H N 0.410 119.259 119.070 -0.369 0.000 2.547 13 H HA 0.030 4.586 4.556 -0.001 0.000 0.266 13 H C 0.701 176.025 175.328 -0.007 0.000 0.988 13 H CA 0.561 56.517 56.048 -0.154 0.000 1.147 13 H CB -0.405 29.287 29.762 -0.117 0.000 1.365 13 H HN 0.617 nan 8.280 nan 0.000 0.589 14 Y N 1.745 121.816 120.300 -0.382 0.000 2.114 14 Y HA -0.194 4.355 4.550 -0.001 0.000 0.282 14 Y C 2.915 178.988 175.900 0.289 0.000 1.165 14 Y CA 0.998 58.975 58.100 -0.204 0.000 1.148 14 Y CB -0.976 37.176 38.460 -0.513 0.000 0.972 14 Y HN 0.072 nan 8.280 nan 0.000 0.504 15 V N -0.250 119.919 119.914 0.424 0.000 2.343 15 V HA -0.251 3.869 4.120 -0.001 0.000 0.247 15 V C 2.544 178.811 176.094 0.289 0.000 1.051 15 V CA 1.932 64.418 62.300 0.309 0.000 1.036 15 V CB -1.434 30.261 31.823 -0.214 0.000 0.654 15 V HN 0.563 nan 8.190 nan 0.000 0.451 16 G N 0.479 109.399 108.800 0.200 0.000 2.402 16 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.216 16 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.216 16 G C 1.721 176.734 174.900 0.187 0.000 1.162 16 G CA 1.375 46.578 45.100 0.171 0.000 0.777 16 G HN 0.586 nan 8.290 nan 0.000 0.539 17 V N -1.108 118.949 119.914 0.238 0.000 2.626 17 V HA 0.193 4.312 4.120 -0.001 0.000 0.252 17 V C 2.817 178.966 176.094 0.092 0.000 1.067 17 V CA 1.710 64.118 62.300 0.178 0.000 1.081 17 V CB -0.757 31.229 31.823 0.272 0.000 0.686 17 V HN 0.382 nan 8.190 nan 0.000 0.468 18 A N 0.762 123.721 122.820 0.231 0.000 1.872 18 A HA -0.094 4.226 4.320 -0.001 0.000 0.214 18 A C 2.331 179.965 177.584 0.083 0.000 1.187 18 A CA 1.869 54.025 52.037 0.198 0.000 0.614 18 A CB -0.507 18.895 19.000 0.669 0.000 0.826 18 A HN 0.566 nan 8.150 nan 0.000 0.442 19 K N -0.201 120.301 120.400 0.170 0.000 2.148 19 K HA -0.015 4.304 4.320 -0.001 0.000 0.204 19 K C 2.264 178.866 176.600 0.004 0.000 1.050 19 K CA 0.961 57.298 56.287 0.082 0.000 0.942 19 K CB -0.284 32.305 32.500 0.148 0.000 0.724 19 K HN 0.438 nan 8.250 nan 0.000 0.446 20 A N 1.061 123.885 122.820 0.006 0.000 1.877 20 A HA -0.127 4.192 4.320 -0.001 0.000 0.216 20 A C 2.365 179.886 177.584 -0.106 0.000 1.186 20 A CA 1.377 53.396 52.037 -0.030 0.000 0.620 20 A CB -0.679 18.316 19.000 -0.008 0.000 0.822 20 A HN 0.062 nan 8.150 nan 0.000 0.443 21 V N 0.279 120.069 119.914 -0.207 0.000 2.343 21 V HA -0.285 3.834 4.120 -0.001 0.000 0.247 21 V C 2.438 178.403 176.094 -0.215 0.000 1.051 21 V CA 2.095 64.183 62.300 -0.353 0.000 1.036 21 V CB -0.663 30.790 31.823 -0.616 0.000 0.654 21 V HN 0.576 nan 8.190 nan 0.000 0.451 22 I N -0.517 119.948 120.570 -0.175 0.000 2.163 22 I HA -0.220 3.949 4.170 -0.001 0.000 0.243 22 I C 2.556 178.598 176.117 -0.125 0.000 1.085 22 I CA 1.380 62.585 61.300 -0.159 0.000 1.347 22 I CB -0.445 37.458 38.000 -0.163 0.000 1.044 22 I HN 0.213 nan 8.210 nan 0.000 0.408 23 K N 0.813 121.159 120.400 -0.089 0.000 2.209 23 K HA -0.114 4.206 4.320 -0.001 0.000 0.204 23 K C 2.104 178.669 176.600 -0.057 0.000 1.048 23 K CA 1.149 57.399 56.287 -0.061 0.000 0.940 23 K CB -0.292 32.188 32.500 -0.033 0.000 0.729 23 K HN 0.410 nan 8.250 nan 0.000 0.451 24 R N -0.060 120.401 120.500 -0.064 0.000 2.093 24 R HA 0.019 4.359 4.340 -0.001 0.000 0.224 24 R C 2.178 178.449 176.300 -0.047 0.000 1.101 24 R CA 0.688 56.766 56.100 -0.037 0.000 0.979 24 R CB -0.203 30.088 30.300 -0.015 0.000 0.877 24 R HN 0.023 nan 8.270 nan 0.000 0.441 25 I N 0.670 121.183 120.570 -0.095 0.000 2.286 25 I HA -0.144 4.025 4.170 -0.001 0.000 0.245 25 I C 0.498 176.533 176.117 -0.136 0.000 1.104 25 I CA 1.092 62.302 61.300 -0.150 0.000 1.397 25 I CB -0.147 37.664 38.000 -0.316 0.000 1.072 25 I HN 0.032 nan 8.210 nan 0.000 0.417 26 N N -0.262 118.364 118.700 -0.123 0.000 2.609 26 N HA 0.243 4.982 4.740 -0.001 0.000 0.268 26 N C -2.263 173.206 175.510 -0.067 0.000 1.106 26 N CA -1.945 51.049 53.050 -0.093 0.000 0.823 26 N CB 1.533 39.954 38.487 -0.109 0.000 1.263 26 N HN -0.217 nan 8.380 nan 0.000 0.533 27 P HA -0.081 nan 4.420 nan 0.000 0.221 27 P C 0.419 177.701 177.300 -0.030 0.000 1.145 27 P CA 1.169 64.249 63.100 -0.033 0.000 0.795 27 P CB 0.266 31.953 31.700 -0.023 0.000 0.775 28 S N -2.583 113.097 115.700 -0.035 0.000 2.575 28 S HA 0.484 4.954 4.470 -0.001 0.000 0.237 28 S C 0.764 175.342 174.600 -0.038 0.000 0.975 28 S CA -0.599 57.583 58.200 -0.030 0.000 0.960 28 S CB -0.534 62.650 63.200 -0.027 0.000 0.822 28 S HN 0.062 nan 8.310 nan 0.000 0.472 29 A N 1.587 124.377 122.820 -0.049 0.000 2.477 29 A HA 0.482 4.802 4.320 -0.001 0.000 0.246 29 A C 0.250 177.810 177.584 -0.040 0.000 1.078 29 A CA -0.156 51.846 52.037 -0.060 0.000 0.770 29 A CB 0.066 19.016 19.000 -0.083 0.000 1.011 29 A HN 0.453 nan 8.150 nan 0.000 0.494 30 E N 2.324 122.501 120.200 -0.037 0.000 2.081 30 E HA 0.493 4.842 4.350 -0.001 0.000 0.276 30 E C -1.064 175.533 176.600 -0.005 0.000 0.950 30 E CA -0.071 56.322 56.400 -0.013 0.000 0.776 30 E CB 0.248 29.943 29.700 -0.009 0.000 1.094 30 E HN 0.462 nan 8.360 nan 0.000 0.402 31 I N 6.181 126.764 120.570 0.022 0.000 2.330 31 I HA 0.359 4.528 4.170 -0.001 0.000 0.289 31 I C -0.180 176.010 176.117 0.121 0.000 1.001 31 I CA -0.664 60.668 61.300 0.054 0.000 1.193 31 I CB 1.028 39.068 38.000 0.066 0.000 1.345 31 I HN 0.449 nan 8.210 nan 0.000 0.461 32 I N 5.323 125.990 120.570 0.160 0.000 2.355 32 I HA 0.223 4.392 4.170 -0.001 0.000 0.288 32 I C -0.582 175.683 176.117 0.247 0.000 0.999 32 I CA -0.721 60.706 61.300 0.212 0.000 1.163 32 I CB 1.433 39.607 38.000 0.291 0.000 1.316 32 I HN 0.445 nan 8.210 nan 0.000 0.454 33 D N 7.079 127.604 120.400 0.209 0.000 2.343 33 D HA 0.198 4.837 4.640 -0.001 0.000 0.255 33 D C 1.103 177.440 176.300 0.061 0.000 1.187 33 D CA 0.145 54.222 54.000 0.128 0.000 0.875 33 D CB 1.959 42.843 40.800 0.138 0.000 1.136 33 D HN 0.405 nan 8.370 nan 0.000 0.469 34 I N 0.740 121.304 120.570 -0.009 0.000 2.206 34 I HA -0.100 4.069 4.170 -0.001 0.000 0.239 34 I C 1.255 177.316 176.117 -0.093 0.000 1.078 34 I CA 0.924 62.246 61.300 0.037 0.000 1.367 34 I CB 0.325 38.356 38.000 0.052 0.000 1.078 34 I HN 0.329 nan 8.210 nan 0.000 0.413 35 T N -1.696 112.678 114.554 -0.301 0.000 3.033 35 T HA 0.233 4.582 4.350 -0.001 0.000 0.362 35 T C -0.719 173.622 174.700 -0.598 0.000 1.723 35 T CA -0.605 61.303 62.100 -0.320 0.000 1.110 35 T CB 0.598 69.374 68.868 -0.152 0.000 1.515 35 T HN 0.179 nan 8.240 nan 0.000 0.484 36 H N 2.054 121.015 119.070 -0.181 0.000 2.785 36 H HA 0.288 4.844 4.556 -0.001 0.000 0.268 36 H C 0.186 175.433 175.328 -0.135 0.000 1.153 36 H CA -0.150 55.753 56.048 -0.242 0.000 1.111 36 H CB 0.946 30.549 29.762 -0.264 0.000 1.633 36 H HN 0.515 nan 8.280 nan 0.000 0.576 37 E N 1.258 121.432 120.200 -0.044 0.000 2.496 37 E HA 0.140 4.490 4.350 -0.001 0.000 0.202 37 E C 0.408 176.977 176.600 -0.053 0.000 1.021 37 E CA -0.279 56.101 56.400 -0.033 0.000 1.015 37 E CB 0.903 30.583 29.700 -0.034 0.000 1.102 37 E HN 0.039 nan 8.360 nan 0.000 0.452 38 V N 2.101 121.975 119.914 -0.067 0.000 2.655 38 V HA -0.073 4.047 4.120 -0.001 0.000 0.300 38 V C 0.700 176.756 176.094 -0.062 0.000 1.044 38 V CA -0.054 62.210 62.300 -0.059 0.000 1.095 38 V CB 0.338 32.126 31.823 -0.059 0.000 0.952 38 V HN 0.151 nan 8.190 nan 0.000 0.485 39 E N 6.066 126.228 120.200 -0.063 0.000 2.442 39 E HA 0.110 4.460 4.350 -0.001 0.000 0.262 39 E C -2.398 174.104 176.600 -0.163 0.000 1.004 39 E CA -1.030 55.313 56.400 -0.096 0.000 0.928 39 E CB -0.239 29.420 29.700 -0.068 0.000 0.937 39 E HN 0.496 nan 8.360 nan 0.000 0.446 40 P HA -0.144 nan 4.420 nan 0.000 0.259 40 P C -0.559 176.286 177.300 -0.758 0.000 1.163 40 P CA 0.550 63.206 63.100 -0.739 0.000 0.760 40 P CB 0.088 31.133 31.700 -1.091 0.000 0.762 41 F N 0.193 120.214 119.950 0.117 0.000 2.890 41 F HA -0.259 4.267 4.527 -0.001 0.000 0.346 41 F C 0.843 176.711 175.800 0.114 0.000 0.660 41 F CA 0.292 58.385 58.000 0.154 0.000 1.091 41 F CB -2.438 36.597 39.000 0.058 0.000 1.535 41 F HN 0.335 nan 8.300 nan 0.000 0.314 42 N N 2.058 120.842 118.700 0.140 0.000 2.819 42 N HA 0.233 4.973 4.740 -0.001 0.000 0.284 42 N C 1.410 176.978 175.510 0.098 0.000 1.196 42 N CA 0.727 53.835 53.050 0.098 0.000 1.114 42 N CB 0.458 38.965 38.487 0.034 0.000 1.437 42 N HN 0.334 nan 8.380 nan 0.000 0.518 43 V N 1.480 121.482 119.914 0.146 0.000 2.490 43 V HA -0.164 3.955 4.120 -0.001 0.000 0.250 43 V C 2.384 178.499 176.094 0.034 0.000 1.061 43 V CA 1.355 63.719 62.300 0.107 0.000 1.064 43 V CB -0.572 31.349 31.823 0.165 0.000 0.670 43 V HN 0.459 nan 8.190 nan 0.000 0.461 44 R N 0.960 121.483 120.500 0.037 0.000 2.073 44 R HA -0.215 4.125 4.340 -0.001 0.000 0.234 44 R C 2.439 178.758 176.300 0.031 0.000 1.134 44 R CA 2.120 58.222 56.100 0.004 0.000 0.952 44 R CB -0.314 30.011 30.300 0.042 0.000 0.850 44 R HN 0.556 nan 8.270 nan 0.000 0.433 45 K N 0.581 121.019 120.400 0.063 0.000 2.026 45 K HA -0.060 4.260 4.320 -0.001 0.000 0.208 45 K C 1.782 178.408 176.600 0.044 0.000 1.048 45 K CA 1.916 58.250 56.287 0.078 0.000 0.929 45 K CB -0.525 31.996 32.500 0.035 0.000 0.713 45 K HN 0.251 nan 8.250 nan 0.000 0.439 46 A N 0.447 123.270 122.820 0.005 0.000 1.940 46 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 46 A C 2.239 179.791 177.584 -0.053 0.000 1.176 46 A CA 2.407 54.430 52.037 -0.023 0.000 0.631 46 A CB -1.163 17.823 19.000 -0.024 0.000 0.814 46 A HN 0.608 nan 8.150 nan 0.000 0.446 47 S N -0.858 114.777 115.700 -0.107 0.000 2.382 47 S HA -0.237 4.233 4.470 -0.001 0.000 0.228 47 S C 1.891 176.361 174.600 -0.217 0.000 1.027 47 S CA 1.437 59.514 58.200 -0.206 0.000 0.991 47 S CB -0.800 62.221 63.200 -0.297 0.000 0.823 47 S HN 0.695 nan 8.310 nan 0.000 0.469 48 H N 0.796 119.836 119.070 -0.051 0.000 2.343 48 H HA 0.174 4.729 4.556 -0.001 0.000 0.303 48 H C 2.515 177.838 175.328 -0.008 0.000 1.068 48 H CA 1.452 57.476 56.048 -0.041 0.000 1.359 48 H CB -0.646 29.060 29.762 -0.093 0.000 1.402 48 H HN 0.304 nan 8.280 nan 0.000 0.515 49 V N 1.750 121.723 119.914 0.098 0.000 2.332 49 V HA -0.244 3.876 4.120 -0.001 0.000 0.248 49 V C 2.742 178.855 176.094 0.032 0.000 1.055 49 V CA 1.570 63.898 62.300 0.048 0.000 1.038 49 V CB -0.757 31.074 31.823 0.014 0.000 0.651 49 V HN 0.172 nan 8.190 nan 0.000 0.450 50 L N -0.289 120.935 121.223 0.001 0.000 1.989 50 L HA -0.231 4.109 4.340 -0.001 0.000 0.211 50 L C 2.343 179.196 176.870 -0.029 0.000 1.071 50 L CA 2.454 57.269 54.840 -0.042 0.000 0.749 50 L CB -1.008 41.000 42.059 -0.085 0.000 0.890 50 L HN 0.473 nan 8.230 nan 0.000 0.431 51 Y N 0.691 120.922 120.300 -0.115 0.000 2.097 51 Y HA -0.244 4.306 4.550 -0.001 0.000 0.282 51 Y C 2.676 178.605 175.900 0.047 0.000 1.152 51 Y CA 2.100 60.141 58.100 -0.099 0.000 1.136 51 Y CB -0.428 37.942 38.460 -0.151 0.000 0.975 51 Y HN 0.182 nan 8.280 nan 0.000 0.498 52 R N 0.061 120.460 120.500 -0.169 0.000 2.120 52 R HA -0.135 4.205 4.340 -0.001 0.000 0.234 52 R C 2.481 178.748 176.300 -0.054 0.000 1.123 52 R CA 1.158 57.147 56.100 -0.185 0.000 0.975 52 R CB -0.619 29.693 30.300 0.021 0.000 0.866 52 R HN 0.470 nan 8.270 nan 0.000 0.446 53 A N 1.183 124.031 122.820 0.046 0.000 1.897 53 A HA -0.148 4.172 4.320 -0.001 0.000 0.215 53 A C 2.223 180.023 177.584 0.359 0.000 1.181 53 A CA 1.569 53.730 52.037 0.208 0.000 0.620 53 A CB -0.537 18.609 19.000 0.243 0.000 0.821 53 A HN 0.410 nan 8.150 nan 0.000 0.443 54 S N 0.331 116.149 115.700 0.198 0.000 2.440 54 S HA -0.126 4.343 4.470 -0.001 0.000 0.238 54 S C 1.719 176.550 174.600 0.386 0.000 1.010 54 S CA 1.458 59.841 58.200 0.305 0.000 0.972 54 S CB -0.800 62.449 63.200 0.082 0.000 0.774 54 S HN 0.451 nan 8.310 nan 0.000 0.501 55 L N 1.012 122.352 121.223 0.195 0.000 2.265 55 L HA -0.022 4.317 4.340 -0.001 0.000 0.215 55 L C 1.481 178.439 176.870 0.148 0.000 1.117 55 L CA 1.145 56.071 54.840 0.144 0.000 0.782 55 L CB -0.375 41.671 42.059 -0.023 0.000 0.914 55 L HN 0.306 nan 8.230 nan 0.000 0.441 56 D N -1.286 119.223 120.400 0.183 0.000 2.398 56 D HA 0.147 4.786 4.640 -0.001 0.000 0.210 56 D C 0.048 176.350 176.300 0.002 0.000 1.094 56 D CA 0.173 54.212 54.000 0.064 0.000 0.839 56 D CB 0.469 41.259 40.800 -0.015 0.000 0.963 56 D HN 0.072 nan 8.370 nan 0.000 0.506 57 F N 2.118 122.149 119.950 0.135 0.000 2.397 57 F HA 0.318 4.845 4.527 -0.001 0.000 0.331 57 F C -1.622 174.222 175.800 0.073 0.000 1.090 57 F CA -2.021 56.047 58.000 0.114 0.000 1.065 57 F CB 1.312 40.444 39.000 0.220 0.000 1.184 57 F HN -0.225 nan 8.300 nan 0.000 0.499 58 P HA 0.173 nan 4.420 nan 0.000 0.274 58 P C -2.769 174.590 177.300 0.098 0.000 1.246 58 P CA -1.462 61.697 63.100 0.098 0.000 0.795 58 P CB 0.243 31.970 31.700 0.046 0.000 1.006 59 P HA -0.034 nan 4.420 nan 0.000 0.270 59 P C 0.093 177.432 177.300 0.065 0.000 1.223 59 P CA 0.397 63.528 63.100 0.052 0.000 0.785 59 P CB 0.185 31.903 31.700 0.031 0.000 0.923 60 S N -2.273 113.495 115.700 0.115 0.000 2.765 60 S HA -0.111 4.358 4.470 -0.001 0.000 0.266 60 S C 0.446 175.070 174.600 0.040 0.000 1.302 60 S CA 1.298 59.584 58.200 0.142 0.000 1.274 60 S CB -2.051 61.184 63.200 0.057 0.000 1.559 60 S HN 0.728 nan 8.310 nan 0.000 0.658 61 T N 2.350 116.888 114.554 -0.026 0.000 2.901 61 T HA 0.388 4.738 4.350 -0.001 0.000 0.301 61 T C 0.276 174.749 174.700 -0.380 0.000 1.012 61 T CA 0.055 61.995 62.100 -0.267 0.000 1.135 61 T CB 1.055 69.651 68.868 -0.453 0.000 0.936 61 T HN 0.134 nan 8.240 nan 0.000 0.539 62 V N 4.997 124.647 119.914 -0.439 0.000 2.350 62 V HA 0.378 4.498 4.120 -0.001 0.000 0.276 62 V C -0.449 175.328 176.094 -0.528 0.000 1.028 62 V CA -0.677 61.421 62.300 -0.338 0.000 0.860 62 V CB 0.261 31.954 31.823 -0.216 0.000 0.990 62 V HN 0.717 nan 8.190 nan 0.000 0.453 63 F N 5.299 125.031 119.950 -0.364 0.000 2.410 63 F HA 0.510 5.036 4.527 -0.001 0.000 0.349 63 F C -0.024 175.698 175.800 -0.130 0.000 1.117 63 F CA -0.626 57.191 58.000 -0.304 0.000 1.104 63 F CB 1.515 40.281 39.000 -0.390 0.000 1.122 63 F HN 0.308 nan 8.300 nan 0.000 0.483 64 L N 5.941 127.195 121.223 0.052 0.000 2.272 64 L HA 0.577 4.916 4.340 -0.001 0.000 0.284 64 L C -1.057 175.891 176.870 0.130 0.000 1.045 64 L CA -0.455 54.401 54.840 0.027 0.000 0.842 64 L CB 0.646 42.589 42.059 -0.194 0.000 1.224 64 L HN 0.331 nan 8.230 nan 0.000 0.430 65 V N 6.030 125.980 119.914 0.060 0.000 2.326 65 V HA 0.464 4.584 4.120 -0.001 0.000 0.281 65 V C -0.370 175.657 176.094 -0.113 0.000 1.015 65 V CA -0.569 61.735 62.300 0.007 0.000 0.823 65 V CB 1.495 33.335 31.823 0.029 0.000 1.009 65 V HN 0.441 nan 8.190 nan 0.000 0.436 66 V N 5.636 125.501 119.914 -0.082 0.000 2.380 66 V HA 0.370 4.490 4.120 -0.001 0.000 0.272 66 V C -0.333 175.807 176.094 0.076 0.000 1.011 66 V CA -0.393 61.895 62.300 -0.020 0.000 0.826 66 V CB 1.646 33.625 31.823 0.259 0.000 1.040 66 V HN 0.568 nan 8.190 nan 0.000 0.441 67 V N 3.060 123.015 119.914 0.067 0.000 2.327 67 V HA 0.440 4.560 4.120 -0.001 0.000 0.272 67 V C -0.613 175.570 176.094 0.148 0.000 1.019 67 V CA -0.183 62.207 62.300 0.149 0.000 0.814 67 V CB 1.587 33.467 31.823 0.096 0.000 1.040 67 V HN 0.825 nan 8.190 nan 0.000 0.440 68 D N 2.667 123.192 120.400 0.208 0.000 2.502 68 D HA 0.212 4.851 4.640 -0.001 0.000 0.301 68 D C 0.927 177.258 176.300 0.053 0.000 1.202 68 D CA -0.561 53.480 54.000 0.069 0.000 0.878 68 D CB 0.557 41.454 40.800 0.161 0.000 1.062 68 D HN 0.537 nan 8.370 nan 0.000 0.499 69 Y N 0.182 120.580 120.300 0.163 0.000 2.483 69 Y HA 0.171 4.721 4.550 -0.001 0.000 0.291 69 Y C 1.714 177.607 175.900 -0.011 0.000 1.143 69 Y CA 0.879 59.006 58.100 0.046 0.000 1.289 69 Y CB -0.357 38.054 38.460 -0.081 0.000 0.983 69 Y HN 0.212 nan 8.280 nan 0.000 0.556 70 G N 0.965 109.530 108.800 -0.392 0.000 3.284 70 G HA2 0.130 4.089 3.960 -0.001 0.000 0.236 70 G HA3 0.130 4.089 3.960 -0.001 0.000 0.236 70 G C -0.091 174.757 174.900 -0.087 0.000 1.158 70 G CA 0.058 45.042 45.100 -0.193 0.000 0.774 70 G HN 0.277 nan 8.290 nan 0.000 0.545 71 V N 0.703 120.576 119.914 -0.069 0.000 2.644 71 V HA 0.356 4.476 4.120 -0.001 0.000 0.305 71 V C 1.594 177.575 176.094 -0.189 0.000 1.053 71 V CA 2.026 64.250 62.300 -0.127 0.000 1.186 71 V CB 0.494 32.247 31.823 -0.116 0.000 0.895 71 V HN 1.162 nan 8.190 nan 0.000 0.490 72 G N 3.511 112.134 108.800 -0.296 0.000 2.199 72 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.254 72 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.254 72 G C 0.422 175.332 174.900 0.016 0.000 0.982 72 G CA 1.030 46.076 45.100 -0.090 0.000 0.632 72 G HN 1.640 nan 8.290 nan 0.000 0.529 73 T N -1.832 112.728 114.554 0.011 0.000 2.891 73 T HA 0.612 4.961 4.350 -0.001 0.000 0.294 73 T C 1.898 176.631 174.700 0.054 0.000 1.065 73 T CA 1.071 63.184 62.100 0.023 0.000 0.936 73 T CB 1.006 69.882 68.868 0.014 0.000 1.415 73 T HN 1.139 nan 8.240 nan 0.000 0.572 74 S N -0.787 114.940 115.700 0.045 0.000 2.607 74 S HA 0.014 4.483 4.470 -0.001 0.000 0.224 74 S C 0.869 175.507 174.600 0.064 0.000 0.969 74 S CA -0.415 57.818 58.200 0.054 0.000 0.927 74 S CB -0.881 62.343 63.200 0.040 0.000 0.772 74 S HN 0.928 nan 8.310 nan 0.000 0.533 75 R N 1.963 122.500 120.500 0.061 0.000 2.640 75 R HA 0.231 4.570 4.340 -0.001 0.000 0.270 75 R C -0.541 175.822 176.300 0.104 0.000 1.024 75 R CA -0.053 56.087 56.100 0.066 0.000 1.085 75 R CB -0.068 30.252 30.300 0.033 0.000 0.963 75 R HN 0.156 nan 8.270 nan 0.000 0.426 76 K N 1.631 122.096 120.400 0.109 0.000 2.185 76 K HA 0.396 4.715 4.320 -0.001 0.000 0.271 76 K C -0.448 176.270 176.600 0.197 0.000 1.013 76 K CA -0.305 56.062 56.287 0.134 0.000 0.943 76 K CB 1.495 34.066 32.500 0.118 0.000 0.998 76 K HN 0.758 nan 8.250 nan 0.000 0.468 77 A N 3.810 126.755 122.820 0.209 0.000 2.271 77 A HA 0.556 4.875 4.320 -0.001 0.000 0.317 77 A C -0.201 177.550 177.584 0.278 0.000 1.245 77 A CA -0.737 51.499 52.037 0.332 0.000 0.857 77 A CB -0.154 18.889 19.000 0.071 0.000 1.175 77 A HN 0.811 nan 8.150 nan 0.000 0.512 78 I N -0.059 120.702 120.570 0.320 0.000 3.239 78 I HA 0.924 5.094 4.170 -0.001 0.000 0.314 78 I C -0.993 175.262 176.117 0.229 0.000 1.126 78 I CA -1.096 60.339 61.300 0.224 0.000 0.973 78 I CB 1.986 40.084 38.000 0.163 0.000 1.252 78 I HN 0.319 nan 8.210 nan 0.000 0.463 82 T N 0.479 115.007 114.554 -0.043 0.000 2.902 82 T HA 0.318 4.667 4.350 -0.001 0.000 0.280 82 T C 1.018 175.698 174.700 -0.034 0.000 0.992 82 T CA -0.818 61.301 62.100 0.032 0.000 1.015 82 T CB 1.403 70.395 68.868 0.207 0.000 1.044 82 T HN 0.586 nan 8.240 nan 0.000 0.520 83 K N 0.506 120.914 120.400 0.013 0.000 2.362 83 K HA -0.071 4.249 4.320 -0.001 0.000 0.200 83 K C 1.626 178.209 176.600 -0.029 0.000 1.046 83 K CA 1.303 57.589 56.287 -0.001 0.000 0.952 83 K CB -0.341 32.179 32.500 0.034 0.000 0.753 83 K HN 0.804 nan 8.250 nan 0.000 0.466 84 N N 0.140 118.791 118.700 -0.082 0.000 2.370 84 N HA -0.050 4.690 4.740 -0.001 0.000 0.198 84 N C -0.747 174.690 175.510 -0.121 0.000 1.156 84 N CA -0.038 52.926 53.050 -0.143 0.000 0.839 84 N CB 0.341 38.608 38.487 -0.367 0.000 0.989 84 N HN -0.126 nan 8.380 nan 0.000 0.468 85 D N -0.036 120.298 120.400 -0.111 0.000 2.907 85 D HA -0.154 4.485 4.640 -0.001 0.000 0.226 85 D C -0.809 175.410 176.300 -0.136 0.000 1.141 85 D CA 0.895 54.827 54.000 -0.113 0.000 0.779 85 D CB -1.256 39.543 40.800 -0.001 0.000 1.095 85 D HN 0.639 nan 8.370 nan 0.000 0.430 86 Q N -0.770 118.917 119.800 -0.189 0.000 2.257 86 Q HA 0.618 4.958 4.340 -0.001 0.000 0.262 86 Q C -0.480 175.298 176.000 -0.369 0.000 0.997 86 Q CA -0.685 55.051 55.803 -0.111 0.000 0.873 86 Q CB 1.615 30.389 28.738 0.060 0.000 1.312 86 Q HN 0.187 nan 8.270 nan 0.000 0.450 87 Y N 0.381 120.552 120.300 -0.215 0.000 2.429 87 Y HA 0.513 5.063 4.550 -0.000 0.000 0.342 87 Y C -0.811 174.850 175.900 -0.398 0.000 1.004 87 Y CA -0.749 57.265 58.100 -0.143 0.000 1.075 87 Y CB 1.282 39.697 38.460 -0.076 0.000 1.214 87 Y HN 0.448 nan 8.280 nan 0.000 0.455 88 F N 1.703 121.789 119.950 0.226 0.000 2.507 88 F HA 0.553 5.080 4.527 -0.001 0.000 0.328 88 F C -0.824 175.050 175.800 0.124 0.000 1.136 88 F CA -1.154 56.946 58.000 0.168 0.000 0.930 88 F CB 1.554 40.586 39.000 0.053 0.000 1.166 88 F HN 0.059 nan 8.300 nan 0.000 0.436 89 V N 3.533 123.586 119.914 0.231 0.000 2.347 89 V HA 0.895 5.014 4.120 -0.001 0.000 0.280 89 V C -0.087 176.039 176.094 0.053 0.000 1.021 89 V CA -0.333 62.083 62.300 0.194 0.000 0.847 89 V CB 0.736 32.673 31.823 0.191 0.000 0.990 89 V HN 0.948 nan 8.190 nan 0.000 0.444 90 A N 7.194 130.008 122.820 -0.010 0.000 2.540 90 A HA 0.908 5.228 4.320 -0.001 0.000 0.291 90 A C -3.221 174.239 177.584 -0.207 0.000 1.083 90 A CA -1.185 50.661 52.037 -0.318 0.000 0.650 90 A CB 1.809 20.735 19.000 -0.123 0.000 1.292 90 A HN 0.504 nan 8.150 nan 0.000 0.435 91 P HA 0.232 nan 4.420 nan 0.000 0.277 91 P C -0.965 176.363 177.300 0.047 0.000 1.240 91 P CA 0.192 63.318 63.100 0.044 0.000 0.798 91 P CB 0.842 32.544 31.700 0.002 0.000 0.979 92 D N 2.240 122.702 120.400 0.104 0.000 2.688 92 D HA 0.011 4.650 4.640 -0.001 0.000 0.228 92 D C 0.353 176.692 176.300 0.064 0.000 1.116 92 D CA -0.089 53.969 54.000 0.097 0.000 1.023 92 D CB -1.184 39.691 40.800 0.125 0.000 1.100 92 D HN 0.205 nan 8.370 nan 0.000 0.487 93 N N 1.134 119.854 118.700 0.033 0.000 2.241 93 N HA 0.183 4.922 4.740 -0.001 0.000 0.238 93 N C 1.151 176.699 175.510 0.063 0.000 1.244 93 N CA -0.026 53.039 53.050 0.024 0.000 0.880 93 N CB 0.480 38.915 38.487 -0.088 0.000 1.179 93 N HN 0.220 nan 8.380 nan 0.000 0.513 94 G N -0.402 108.439 108.800 0.067 0.000 2.175 94 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.244 94 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.244 94 G C 0.665 175.564 174.900 -0.001 0.000 0.982 94 G CA 0.233 45.367 45.100 0.058 0.000 0.641 94 G HN 0.422 nan 8.290 nan 0.000 0.527 95 V N 0.774 120.676 119.914 -0.021 0.000 2.759 95 V HA 0.188 4.307 4.120 -0.001 0.000 0.256 95 V C 2.165 178.175 176.094 -0.139 0.000 1.080 95 V CA 2.191 64.452 62.300 -0.065 0.000 1.101 95 V CB -0.129 31.663 31.823 -0.050 0.000 0.698 95 V HN 0.485 nan 8.190 nan 0.000 0.477 96 L N -0.296 120.830 121.223 -0.162 0.000 2.629 96 L HA 0.075 4.415 4.340 -0.001 0.000 0.230 96 L C 2.074 178.760 176.870 -0.307 0.000 1.151 96 L CA 0.279 54.934 54.840 -0.308 0.000 0.924 96 L CB -0.629 41.212 42.059 -0.363 0.000 1.137 96 L HN 0.254 nan 8.230 nan 0.000 0.457 97 T N 0.213 114.662 114.554 -0.175 0.000 2.652 97 T HA -0.179 4.171 4.350 -0.001 0.000 0.267 97 T C 2.048 176.618 174.700 -0.215 0.000 1.039 97 T CA 1.636 63.672 62.100 -0.108 0.000 1.153 97 T CB -0.068 68.752 68.868 -0.081 0.000 0.863 97 T HN 0.163 nan 8.240 nan 0.000 0.428 98 V N 2.116 121.845 119.914 -0.309 0.000 2.358 98 V HA -0.143 3.976 4.120 -0.001 0.000 0.246 98 V C 2.840 178.622 176.094 -0.520 0.000 1.047 98 V CA 1.702 63.762 62.300 -0.400 0.000 1.035 98 V CB -1.072 30.510 31.823 -0.401 0.000 0.658 98 V HN 0.530 nan 8.190 nan 0.000 0.452 99 V N -0.633 118.986 119.914 -0.491 0.000 2.515 99 V HA -0.084 4.035 4.120 -0.001 0.000 0.250 99 V C 2.506 178.345 176.094 -0.425 0.000 1.058 99 V CA 1.709 63.674 62.300 -0.558 0.000 1.064 99 V CB -1.392 29.997 31.823 -0.722 0.000 0.675 99 V HN 0.380 nan 8.190 nan 0.000 0.461 100 A N 0.593 123.180 122.820 -0.387 0.000 1.898 100 A HA -0.154 4.166 4.320 -0.001 0.000 0.216 100 A C 2.208 179.703 177.584 -0.148 0.000 1.181 100 A CA 1.803 53.677 52.037 -0.272 0.000 0.620 100 A CB -0.531 18.258 19.000 -0.352 0.000 0.819 100 A HN 0.648 nan 8.150 nan 0.000 0.442 101 E N -0.461 119.634 120.200 -0.175 0.000 2.072 101 E HA -0.140 4.210 4.350 -0.001 0.000 0.190 101 E C 1.957 178.449 176.600 -0.181 0.000 0.982 101 E CA 1.068 57.386 56.400 -0.137 0.000 0.803 101 E CB -0.105 29.509 29.700 -0.143 0.000 0.755 101 E HN 0.559 nan 8.360 nan 0.000 0.453 102 E N 0.100 120.086 120.200 -0.357 0.000 2.076 102 E HA -0.113 4.236 4.350 -0.001 0.000 0.190 102 E C 1.712 178.231 176.600 -0.136 0.000 0.979 102 E CA 0.998 57.167 56.400 -0.386 0.000 0.807 102 E CB -0.034 29.126 29.700 -0.900 0.000 0.761 102 E HN 0.377 nan 8.360 nan 0.000 0.454 103 Y N -0.026 120.248 120.300 -0.045 0.000 2.497 103 Y HA 0.348 4.898 4.550 -0.001 0.000 0.265 103 Y C 1.306 177.201 175.900 -0.010 0.000 1.111 103 Y CA 0.238 58.345 58.100 0.011 0.000 1.288 103 Y CB 0.122 38.608 38.460 0.044 0.000 1.082 103 Y HN 0.003 nan 8.280 nan 0.000 0.536 104 G N 0.256 109.115 108.800 0.098 0.000 2.716 104 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.686 104 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.686 104 G C -1.154 173.770 174.900 0.041 0.000 1.337 104 G CA -0.645 44.490 45.100 0.057 0.000 0.829 104 G HN 0.041 nan 8.290 nan 0.000 0.599 105 V N 1.698 121.625 119.914 0.022 0.000 2.427 105 V HA 0.659 4.779 4.120 -0.001 0.000 0.286 105 V C 1.277 177.381 176.094 0.017 0.000 1.034 105 V CA 0.608 62.908 62.300 -0.001 0.000 0.893 105 V CB 1.004 32.822 31.823 -0.007 0.000 0.982 105 V HN 1.873 nan 8.190 nan 0.000 0.452 106 A N 3.806 126.628 122.820 0.003 0.000 1.993 106 A HA 0.392 4.712 4.320 -0.001 0.000 0.207 106 A C 0.667 178.263 177.584 0.020 0.000 1.224 106 A CA 0.477 52.519 52.037 0.009 0.000 0.749 106 A CB 0.295 19.289 19.000 -0.011 0.000 0.884 106 A HN 0.806 nan 8.150 nan 0.000 0.467 107 E N -1.313 118.898 120.200 0.018 0.000 2.388 107 E HA 0.574 4.923 4.350 -0.001 0.000 0.281 107 E C -2.165 174.463 176.600 0.047 0.000 1.046 107 E CA -0.581 55.844 56.400 0.041 0.000 0.825 107 E CB 1.367 31.099 29.700 0.053 0.000 1.243 107 E HN 0.211 nan 8.360 nan 0.000 0.438 108 I N 2.611 123.220 120.570 0.065 0.000 2.569 108 I HA 0.521 4.691 4.170 -0.001 0.000 0.290 108 I C -0.620 175.551 176.117 0.089 0.000 1.088 108 I CA -0.915 60.431 61.300 0.076 0.000 1.047 108 I CB 1.774 39.824 38.000 0.082 0.000 1.237 108 I HN 0.270 nan 8.210 nan 0.000 0.421 109 R N 3.879 124.441 120.500 0.103 0.000 2.670 109 R HA 0.461 4.800 4.340 -0.001 0.000 0.289 109 R C -0.833 175.533 176.300 0.111 0.000 0.965 109 R CA -0.838 55.322 56.100 0.099 0.000 0.899 109 R CB 2.646 33.007 30.300 0.102 0.000 1.173 109 R HN 0.642 nan 8.270 nan 0.000 0.456 110 E N 2.539 122.798 120.200 0.098 0.000 2.249 110 E HA 0.241 4.591 4.350 -0.001 0.000 0.280 110 E C -0.335 176.329 176.600 0.106 0.000 1.016 110 E CA -0.574 55.890 56.400 0.107 0.000 0.830 110 E CB 0.938 30.692 29.700 0.090 0.000 1.081 110 E HN 0.418 nan 8.360 nan 0.000 0.395 111 I N 4.858 125.505 120.570 0.128 0.000 2.406 111 I HA -0.005 4.164 4.170 -0.001 0.000 0.293 111 I C 0.709 176.908 176.117 0.138 0.000 1.101 111 I CA 0.692 62.075 61.300 0.139 0.000 1.334 111 I CB 0.315 38.403 38.000 0.147 0.000 1.421 111 I HN 0.692 nan 8.210 nan 0.000 0.513 112 E N 3.001 123.249 120.200 0.080 0.000 2.500 112 E HA 0.037 4.386 4.350 -0.001 0.000 0.217 112 E C 0.370 176.904 176.600 -0.110 0.000 0.848 112 E CA -0.179 56.234 56.400 0.022 0.000 1.217 112 E CB 0.418 30.124 29.700 0.010 0.000 1.217 112 E HN 0.463 nan 8.360 nan 0.000 0.573 113 N N 2.328 120.947 118.700 -0.136 0.000 2.406 113 N HA 0.011 4.751 4.740 -0.001 0.000 0.269 113 N C 0.517 175.672 175.510 -0.592 0.000 1.210 113 N CA 0.220 53.115 53.050 -0.257 0.000 0.966 113 N CB 0.308 38.693 38.487 -0.171 0.000 1.293 113 N HN 0.115 nan 8.380 nan 0.000 0.491 114 R N 1.640 121.670 120.500 -0.783 0.000 2.241 114 R HA -0.042 4.297 4.340 -0.001 0.000 0.224 114 R C 0.660 176.470 176.300 -0.816 0.000 1.101 114 R CA 0.682 55.963 56.100 -1.365 0.000 0.995 114 R CB 0.267 30.110 30.300 -0.763 0.000 0.870 114 R HN 0.495 nan 8.270 nan 0.000 0.463 115 E N 0.710 120.639 120.200 -0.453 0.000 2.478 115 E HA -0.075 4.274 4.350 -0.001 0.000 0.198 115 E C 1.525 177.991 176.600 -0.225 0.000 1.046 115 E CA 0.700 56.941 56.400 -0.265 0.000 0.870 115 E CB 0.138 29.717 29.700 -0.200 0.000 0.818 115 E HN 0.418 nan 8.360 nan 0.000 0.527 116 L N 0.008 121.079 121.223 -0.253 0.000 2.567 116 L HA 0.102 4.441 4.340 -0.001 0.000 0.225 116 L C 0.432 177.477 176.870 0.292 0.000 1.119 116 L CA -0.179 54.578 54.840 -0.138 0.000 0.871 116 L CB -0.020 41.975 42.059 -0.107 0.000 1.036 116 L HN -0.084 nan 8.230 nan 0.000 0.459 117 F N -0.936 119.006 119.950 -0.013 0.000 2.406 117 F HA -0.002 4.524 4.527 -0.001 0.000 0.327 117 F C 1.381 177.234 175.800 0.089 0.000 1.153 117 F CA -1.086 56.920 58.000 0.010 0.000 1.218 117 F CB 0.015 38.978 39.000 -0.061 0.000 1.215 117 F HN -0.116 nan 8.300 nan 0.000 0.570 118 Y N 1.291 121.670 120.300 0.132 0.000 2.206 118 Y HA 0.081 4.630 4.550 -0.001 0.000 0.292 118 Y C 0.346 176.273 175.900 0.046 0.000 1.123 118 Y CA 1.280 59.411 58.100 0.052 0.000 1.142 118 Y CB 0.063 38.504 38.460 -0.031 0.000 1.006 118 Y HN 0.371 nan 8.280 nan 0.000 0.518 119 K N 0.348 120.617 120.400 -0.219 0.000 2.328 119 K HA 0.231 4.550 4.320 -0.001 0.000 0.246 119 K C 0.763 177.316 176.600 -0.079 0.000 0.955 119 K CA -0.911 55.184 56.287 -0.320 0.000 0.817 119 K CB 2.206 34.445 32.500 -0.435 0.000 1.208 119 K HN -0.244 nan 8.250 nan 0.000 0.432 120 K N 0.963 121.312 120.400 -0.084 0.000 2.032 120 K HA -0.110 4.210 4.320 -0.001 0.000 0.209 120 K C 0.124 176.721 176.600 -0.004 0.000 1.048 120 K CA 1.465 57.733 56.287 -0.031 0.000 0.927 120 K CB -0.163 32.307 32.500 -0.050 0.000 0.712 120 K HN 0.587 nan 8.250 nan 0.000 0.441 121 N N 2.143 120.813 118.700 -0.050 0.000 2.678 121 N HA 0.185 4.925 4.740 -0.001 0.000 0.231 121 N C -2.641 172.809 175.510 -0.100 0.000 1.038 121 N CA -1.325 51.690 53.050 -0.058 0.000 0.932 121 N CB 1.058 39.498 38.487 -0.079 0.000 1.176 121 N HN -0.037 nan 8.380 nan 0.000 0.511 122 P HA -0.024 nan 4.420 nan 0.000 0.268 122 P C 0.024 177.234 177.300 -0.149 0.000 1.205 122 P CA -0.169 62.862 63.100 -0.115 0.000 0.771 122 P CB 0.634 32.211 31.700 -0.205 0.000 0.858 123 S N 1.589 117.227 115.700 -0.103 0.000 2.584 123 S HA 0.129 4.599 4.470 -0.001 0.000 0.270 123 S C 0.684 175.249 174.600 -0.060 0.000 1.346 123 S CA -0.157 57.932 58.200 -0.184 0.000 1.018 123 S CB -0.032 63.165 63.200 -0.006 0.000 0.899 123 S HN 0.200 nan 8.310 nan 0.000 0.542 124 F N 0.776 120.776 119.950 0.082 0.000 2.367 124 F HA 0.108 4.635 4.527 -0.000 0.000 0.298 124 F C 2.473 178.204 175.800 -0.116 0.000 1.094 124 F CA 0.904 58.916 58.000 0.019 0.000 1.409 124 F CB -0.977 38.029 39.000 0.009 0.000 1.064 124 F HN 0.800 nan 8.300 nan 0.000 0.528 125 T N -4.425 110.184 114.554 0.091 0.000 3.132 125 T HA 0.183 4.532 4.350 -0.001 0.000 0.274 125 T C 0.126 174.823 174.700 -0.005 0.000 1.011 125 T CA 0.039 62.129 62.100 -0.018 0.000 0.899 125 T CB -0.382 68.473 68.868 -0.021 0.000 1.089 125 T HN 0.019 nan 8.240 nan 0.000 0.543 126 F N 2.372 122.251 119.950 -0.118 0.000 2.566 126 F HA 0.420 4.947 4.527 -0.001 0.000 0.347 126 F C 0.408 176.244 175.800 0.060 0.000 1.515 126 F CA -2.013 55.909 58.000 -0.131 0.000 1.103 126 F CB 0.040 38.924 39.000 -0.192 0.000 1.385 126 F HN 0.073 nan 8.300 nan 0.000 0.560 127 H N 0.493 119.655 119.070 0.153 0.000 2.489 127 H HA 0.023 4.579 4.556 -0.001 0.000 0.293 127 H C 2.351 177.722 175.328 0.071 0.000 1.066 127 H CA 1.012 57.031 56.048 -0.049 0.000 1.305 127 H CB -0.377 29.315 29.762 -0.118 0.000 1.386 127 H HN 0.516 nan 8.280 nan 0.000 0.551 128 G N 0.335 109.458 108.800 0.538 0.000 2.440 128 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.218 128 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.218 128 G C 1.886 176.886 174.900 0.167 0.000 1.154 128 G CA 0.837 46.355 45.100 0.696 0.000 0.767 128 G HN 0.380 nan 8.290 nan 0.000 0.552 129 R N 0.052 120.197 120.500 -0.593 0.000 2.080 129 R HA -0.006 4.334 4.340 -0.001 0.000 0.222 129 R C 1.637 177.740 176.300 -0.328 0.000 1.107 129 R CA 1.348 57.023 56.100 -0.707 0.000 0.980 129 R CB -0.084 29.329 30.300 -1.478 0.000 0.879 129 R HN 0.178 nan 8.270 nan 0.000 0.439 130 D N -0.304 119.947 120.400 -0.248 0.000 2.289 130 D HA 0.035 4.674 4.640 -0.001 0.000 0.207 130 D C 1.612 177.726 176.300 -0.311 0.000 0.966 130 D CA 0.867 54.799 54.000 -0.113 0.000 0.868 130 D CB 0.525 41.256 40.800 -0.115 0.000 0.943 130 D HN 0.357 nan 8.370 nan 0.000 0.514 131 I N -1.383 118.915 120.570 -0.455 0.000 3.669 131 I HA -0.011 4.159 4.170 -0.001 0.000 0.255 131 I C 1.475 177.387 176.117 -0.342 0.000 1.144 131 I CA -0.062 60.803 61.300 -0.726 0.000 1.447 131 I CB 0.031 37.277 38.000 -1.256 0.000 1.622 131 I HN -0.243 nan 8.210 nan 0.000 0.435 132 F N 2.058 121.964 119.950 -0.073 0.000 2.069 132 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 132 F C 2.717 178.510 175.800 -0.013 0.000 1.113 132 F CA 1.659 59.666 58.000 0.013 0.000 1.214 132 F CB -1.205 37.854 39.000 0.098 0.000 0.978 132 F HN 0.032 nan 8.300 nan 0.000 0.474 133 A N 0.806 123.714 122.820 0.148 0.000 1.865 133 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 133 A C 0.066 177.623 177.584 -0.044 0.000 1.191 133 A CA 2.062 54.086 52.037 -0.023 0.000 0.623 133 A CB -2.239 16.715 19.000 -0.076 0.000 0.826 133 A HN 0.288 nan 8.150 nan 0.000 0.444 134 P HA -0.085 nan 4.420 nan 0.000 0.217 134 P C 1.603 179.003 177.300 0.166 0.000 1.150 134 P CA 1.461 64.584 63.100 0.039 0.000 0.832 134 P CB -0.237 31.550 31.700 0.146 0.000 0.787 135 V N 0.876 120.903 119.914 0.189 0.000 2.427 135 V HA -0.202 3.917 4.120 -0.001 0.000 0.248 135 V C 2.871 179.044 176.094 0.132 0.000 1.051 135 V CA 2.165 64.593 62.300 0.213 0.000 1.048 135 V CB -1.642 30.292 31.823 0.184 0.000 0.666 135 V HN 0.106 nan 8.190 nan 0.000 0.456 136 A N -0.135 122.726 122.820 0.068 0.000 1.930 136 A HA -0.066 4.253 4.320 -0.001 0.000 0.217 136 A C 2.408 179.950 177.584 -0.068 0.000 1.175 136 A CA 1.919 53.950 52.037 -0.009 0.000 0.627 136 A CB -0.652 18.311 19.000 -0.061 0.000 0.815 136 A HN 0.550 nan 8.150 nan 0.000 0.443 137 A N -1.047 121.715 122.820 -0.097 0.000 1.873 137 A HA -0.170 4.149 4.320 -0.001 0.000 0.215 137 A C 2.079 179.568 177.584 -0.159 0.000 1.186 137 A CA 1.528 53.465 52.037 -0.167 0.000 0.616 137 A CB -0.918 17.939 19.000 -0.238 0.000 0.823 137 A HN 0.640 nan 8.150 nan 0.000 0.442 138 H N -0.236 118.809 119.070 -0.042 0.000 2.353 138 H HA -0.052 4.503 4.556 -0.002 0.000 0.300 138 H C 2.142 177.430 175.328 -0.067 0.000 1.090 138 H CA 1.713 57.737 56.048 -0.039 0.000 1.327 138 H CB -0.360 29.394 29.762 -0.013 0.000 1.383 138 H HN 0.398 nan 8.280 nan 0.000 0.508 139 L N 0.400 121.650 121.223 0.046 0.000 2.017 139 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 139 L C 1.289 178.070 176.870 -0.149 0.000 1.073 139 L CA 0.888 55.685 54.840 -0.071 0.000 0.745 139 L CB -0.352 41.654 42.059 -0.089 0.000 0.894 139 L HN 0.213 nan 8.230 nan 0.000 0.432 143 L N 3.612 124.820 121.223 -0.025 0.000 2.795 143 L HA 0.239 4.579 4.340 -0.001 0.000 0.290 143 L C -1.974 174.871 176.870 -0.041 0.000 1.206 143 L CA -0.361 54.468 54.840 -0.019 0.000 0.919 143 L CB -0.024 42.041 42.059 0.011 0.000 1.227 143 L HN 0.001 nan 8.230 nan 0.000 0.483 144 P HA -0.025 nan 4.420 nan 0.000 0.268 144 P C 0.488 177.787 177.300 -0.002 0.000 1.205 144 P CA -0.408 62.682 63.100 -0.017 0.000 0.771 144 P CB 0.719 32.415 31.700 -0.008 0.000 0.858 145 L N 4.147 125.384 121.223 0.023 0.000 2.043 145 L HA -0.220 4.119 4.340 -0.001 0.000 0.212 145 L C 2.021 178.922 176.870 0.051 0.000 1.075 145 L CA 1.902 56.779 54.840 0.063 0.000 0.752 145 L CB -1.129 41.008 42.059 0.129 0.000 0.891 145 L HN 0.464 nan 8.230 nan 0.000 0.432 146 E N -0.929 119.295 120.200 0.039 0.000 2.331 146 E HA -0.242 4.108 4.350 -0.001 0.000 0.199 146 E C 1.599 178.205 176.600 0.011 0.000 1.008 146 E CA 0.766 57.183 56.400 0.028 0.000 0.843 146 E CB -0.560 29.154 29.700 0.022 0.000 0.761 146 E HN 0.482 nan 8.360 nan 0.000 0.507 147 R N 0.798 121.299 120.500 0.000 0.000 2.313 147 R HA 0.108 4.448 4.340 -0.001 0.000 0.199 147 R C 2.094 178.379 176.300 -0.025 0.000 0.958 147 R CA 0.236 56.322 56.100 -0.023 0.000 1.047 147 R CB -0.209 30.067 30.300 -0.039 0.000 0.955 147 R HN 0.148 nan 8.270 nan 0.000 0.481 148 V N -0.608 119.310 119.914 0.007 0.000 2.446 148 V HA 0.125 4.245 4.120 -0.001 0.000 0.244 148 V C 1.332 177.441 176.094 0.025 0.000 1.039 148 V CA 1.605 63.921 62.300 0.026 0.000 1.045 148 V CB -0.110 31.754 31.823 0.068 0.000 0.681 148 V HN 0.528 nan 8.190 nan 0.000 0.459 149 G N -1.068 107.749 108.800 0.027 0.000 2.327 149 G HA2 0.170 4.130 3.960 -0.001 0.000 0.291 149 G HA3 0.170 4.130 3.960 -0.001 0.000 0.291 149 G C -2.082 172.838 174.900 0.034 0.000 1.290 149 G CA -0.684 44.431 45.100 0.025 0.000 0.857 149 G HN 0.036 nan 8.290 nan 0.000 0.520 150 D N 0.467 120.887 120.400 0.033 0.000 2.361 150 D HA 0.344 4.983 4.640 -0.001 0.000 0.239 150 D C 0.905 177.235 176.300 0.049 0.000 1.200 150 D CA 0.221 54.242 54.000 0.036 0.000 0.915 150 D CB 0.641 41.459 40.800 0.031 0.000 1.170 150 D HN 0.403 nan 8.370 nan 0.000 0.444 151 R N 0.179 120.708 120.500 0.048 0.000 2.615 151 R HA 0.537 4.876 4.340 -0.001 0.000 0.270 151 R C -0.214 176.122 176.300 0.060 0.000 1.081 151 R CA -0.491 55.643 56.100 0.057 0.000 1.154 151 R CB 0.625 30.956 30.300 0.051 0.000 1.063 151 R HN 0.293 nan 8.270 nan 0.000 0.519 152 L N 1.478 122.744 121.223 0.072 0.000 2.354 152 L HA 0.298 4.638 4.340 -0.001 0.000 0.264 152 L C 0.323 177.242 176.870 0.082 0.000 1.008 152 L CA -0.730 54.157 54.840 0.077 0.000 0.819 152 L CB 1.875 43.992 42.059 0.096 0.000 1.339 152 L HN 0.423 nan 8.230 nan 0.000 0.420 153 L N 0.466 121.734 121.223 0.074 0.000 2.693 153 L HA 0.259 4.598 4.340 -0.001 0.000 0.235 153 L C 0.531 177.450 176.870 0.082 0.000 1.127 153 L CA 0.527 55.410 54.840 0.071 0.000 0.914 153 L CB -0.324 41.763 42.059 0.046 0.000 1.193 153 L HN 0.754 nan 8.230 nan 0.000 0.502 154 S N -0.609 115.147 115.700 0.094 0.000 2.638 154 S HA 0.729 5.198 4.470 -0.001 0.000 0.274 154 S C -1.106 173.579 174.600 0.142 0.000 1.157 154 S CA -0.618 57.615 58.200 0.057 0.000 0.826 154 S CB 2.495 65.674 63.200 -0.034 0.000 1.139 154 S HN 0.127 nan 8.310 nan 0.000 0.474 155 Y N -1.442 118.863 120.300 0.008 0.000 2.581 155 Y HA 0.723 5.273 4.550 -0.001 0.000 0.337 155 Y C -0.846 175.053 175.900 -0.001 0.000 1.108 155 Y CA -1.224 56.881 58.100 0.008 0.000 1.033 155 Y CB 0.555 39.016 38.460 0.002 0.000 1.318 155 Y HN 0.549 nan 8.280 nan 0.000 0.459 156 E N 1.917 122.170 120.200 0.089 0.000 2.414 156 E HA 0.304 4.654 4.350 -0.001 0.000 0.263 156 E C -0.832 175.790 176.600 0.036 0.000 1.000 156 E CA -0.149 56.260 56.400 0.015 0.000 0.914 156 E CB 1.763 31.500 29.700 0.062 0.000 0.948 156 E HN 0.526 nan 8.360 nan 0.000 0.444 157 V N 3.921 123.797 119.914 -0.064 0.000 2.604 157 V HA 0.265 4.384 4.120 -0.001 0.000 0.305 157 V C 0.258 176.345 176.094 -0.011 0.000 1.043 157 V CA -0.810 61.472 62.300 -0.030 0.000 0.888 157 V CB 1.720 33.461 31.823 -0.137 0.000 0.995 157 V HN 0.490 nan 8.190 nan 0.000 0.429 158 L N 4.628 125.851 121.223 0.000 0.000 2.319 158 L HA 0.358 4.697 4.340 -0.001 0.000 0.280 158 L C 0.703 177.562 176.870 -0.018 0.000 1.099 158 L CA -0.278 54.557 54.840 -0.007 0.000 0.828 158 L CB 0.638 42.684 42.059 -0.022 0.000 1.150 158 L HN 0.657 nan 8.230 nan 0.000 0.442 162 K N 4.823 125.232 120.400 0.015 0.000 2.491 162 K HA 0.126 4.446 4.320 -0.001 0.000 0.279 162 K C -1.983 174.633 176.600 0.026 0.000 1.026 162 K CA -0.893 55.406 56.287 0.020 0.000 1.070 162 K CB 0.470 32.977 32.500 0.012 0.000 0.887 162 K HN 0.371 nan 8.250 nan 0.000 0.481 163 P HA 0.029 nan 4.420 nan 0.000 0.271 163 P C -0.776 176.548 177.300 0.039 0.000 1.216 163 P CA -0.372 62.755 63.100 0.044 0.000 0.771 163 P CB 0.889 32.629 31.700 0.067 0.000 0.864 164 V N 0.993 120.926 119.914 0.033 0.000 3.156 164 V HA 0.722 4.841 4.120 -0.001 0.000 0.311 164 V C -0.633 175.474 176.094 0.022 0.000 1.208 164 V CA -1.007 61.307 62.300 0.023 0.000 1.063 164 V CB 1.951 33.782 31.823 0.014 0.000 1.098 164 V HN 0.267 nan 8.190 nan 0.000 0.452 165 V N 2.003 121.922 119.914 0.009 0.000 2.680 165 V HA 0.951 5.071 4.120 -0.001 0.000 0.309 165 V C -0.406 175.683 176.094 -0.009 0.000 1.052 165 V CA 0.113 62.411 62.300 -0.002 0.000 0.908 165 V CB 1.354 33.164 31.823 -0.021 0.000 1.001 165 V HN 1.379 nan 8.190 nan 0.000 0.431 170 V N -1.106 118.849 119.914 0.068 0.000 2.628 170 V HA 0.823 4.942 4.120 -0.001 0.000 0.306 170 V C -0.712 175.424 176.094 0.071 0.000 1.045 170 V CA -0.813 61.535 62.300 0.081 0.000 0.905 170 V CB 1.395 33.310 31.823 0.153 0.000 0.997 170 V HN 0.762 nan 8.190 nan 0.000 0.436 171 I N 3.088 123.690 120.570 0.053 0.000 2.499 171 I HA 0.977 5.147 4.170 -0.001 0.000 0.288 171 I C 0.209 176.348 176.117 0.038 0.000 1.048 171 I CA 0.412 61.737 61.300 0.042 0.000 1.062 171 I CB 1.487 39.505 38.000 0.031 0.000 1.238 171 I HN 1.131 nan 8.210 nan 0.000 0.426 172 G N 5.478 114.296 108.800 0.030 0.000 2.846 172 G HA2 0.636 4.595 3.960 -0.001 0.000 0.299 172 G HA3 0.636 4.595 3.960 -0.001 0.000 0.299 172 G C -1.563 173.337 174.900 0.001 0.000 1.242 172 G CA -0.573 44.538 45.100 0.019 0.000 0.800 172 G HN 0.493 nan 8.290 nan 0.000 0.538 173 E N -1.018 119.167 120.200 -0.024 0.000 2.367 173 E HA 0.497 4.846 4.350 -0.001 0.000 0.273 173 E C -1.156 175.392 176.600 -0.086 0.000 0.903 173 E CA -0.873 55.503 56.400 -0.041 0.000 0.764 173 E CB 3.134 32.813 29.700 -0.036 0.000 1.252 173 E HN 0.223 nan 8.360 nan 0.000 0.446 174 V N 2.228 122.097 119.914 -0.075 0.000 2.479 174 V HA 0.101 4.221 4.120 -0.001 0.000 0.281 174 V C 0.706 176.706 176.094 -0.158 0.000 1.031 174 V CA 0.738 62.980 62.300 -0.097 0.000 1.038 174 V CB 0.652 32.439 31.823 -0.059 0.000 0.981 174 V HN 0.944 nan 8.190 nan 0.000 0.478 175 A N 6.065 128.730 122.820 -0.258 0.000 1.942 175 A HA 0.481 4.801 4.320 -0.001 0.000 0.209 175 A C 0.675 178.123 177.584 -0.226 0.000 1.214 175 A CA 0.611 52.396 52.037 -0.420 0.000 0.686 175 A CB 0.237 18.740 19.000 -0.828 0.000 0.871 175 A HN 0.641 nan 8.150 nan 0.000 0.460 176 I N 0.061 120.534 120.570 -0.162 0.000 2.607 176 I HA 0.353 4.523 4.170 -0.001 0.000 0.290 176 I C -1.589 174.502 176.117 -0.044 0.000 1.129 176 I CA -0.769 60.484 61.300 -0.079 0.000 1.042 176 I CB 2.605 40.568 38.000 -0.061 0.000 1.242 176 I HN -0.161 nan 8.210 nan 0.000 0.421 177 V N 4.674 124.571 119.914 -0.028 0.000 2.357 177 V HA 0.255 4.374 4.120 -0.001 0.000 0.284 177 V C -0.352 175.736 176.094 -0.010 0.000 1.018 177 V CA -0.561 61.731 62.300 -0.013 0.000 0.841 177 V CB 1.479 33.289 31.823 -0.021 0.000 0.991 177 V HN 0.838 nan 8.190 nan 0.000 0.437 178 D N 2.982 123.392 120.400 0.018 0.000 2.478 178 D HA 0.161 4.800 4.640 -0.001 0.000 0.274 178 D C 1.256 177.504 176.300 -0.087 0.000 1.234 178 D CA -0.200 53.796 54.000 -0.006 0.000 1.069 178 D CB 0.342 41.189 40.800 0.078 0.000 1.113 178 D HN 0.309 nan 8.370 nan 0.000 0.571 179 T N -0.839 113.569 114.554 -0.243 0.000 2.759 179 T HA -0.129 4.220 4.350 -0.001 0.000 0.269 179 T C 1.340 175.784 174.700 -0.427 0.000 1.042 179 T CA 1.272 63.123 62.100 -0.415 0.000 1.140 179 T CB -0.531 67.934 68.868 -0.670 0.000 0.864 179 T HN 0.353 nan 8.240 nan 0.000 0.455 180 F N 0.787 120.703 119.950 -0.057 0.000 2.661 180 F HA 0.346 4.873 4.527 -0.001 0.000 0.298 180 F C 2.085 177.838 175.800 -0.079 0.000 1.137 180 F CA 0.159 58.107 58.000 -0.087 0.000 1.454 180 F CB -0.614 38.303 39.000 -0.139 0.000 1.103 180 F HN 0.313 nan 8.300 nan 0.000 0.577 181 G N -0.101 108.741 108.800 0.069 0.000 2.157 181 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.239 181 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.239 181 G C -0.011 174.918 174.900 0.048 0.000 0.982 181 G CA -0.429 44.690 45.100 0.032 0.000 0.650 181 G HN 0.262 nan 8.290 nan 0.000 0.527 182 N N 0.162 118.925 118.700 0.106 0.000 2.513 182 N HA 0.360 5.100 4.740 -0.001 0.000 0.268 182 N C 0.210 175.767 175.510 0.078 0.000 1.180 182 N CA 0.173 53.292 53.050 0.115 0.000 0.948 182 N CB 1.715 40.324 38.487 0.202 0.000 1.083 182 N HN 0.124 nan 8.380 nan 0.000 0.455 183 V N 1.401 121.349 119.914 0.056 0.000 2.318 183 V HA 0.148 4.267 4.120 -0.001 0.000 0.271 183 V C 0.516 176.623 176.094 0.022 0.000 1.030 183 V CA -0.579 61.731 62.300 0.017 0.000 0.844 183 V CB 0.897 32.710 31.823 -0.016 0.000 1.015 183 V HN 0.596 nan 8.190 nan 0.000 0.460 184 S N 4.271 119.970 115.700 -0.001 0.000 2.480 184 S HA 0.591 5.061 4.470 -0.001 0.000 0.286 184 S C 0.361 174.902 174.600 -0.099 0.000 1.180 184 S CA -0.298 57.889 58.200 -0.022 0.000 1.075 184 S CB 1.017 64.203 63.200 -0.023 0.000 0.996 184 S HN 0.966 nan 8.310 nan 0.000 0.487 185 T N 1.825 116.333 114.554 -0.077 0.000 2.884 185 T HA 0.377 4.726 4.350 -0.001 0.000 0.277 185 T C 0.880 175.440 174.700 -0.233 0.000 0.976 185 T CA -0.725 61.303 62.100 -0.120 0.000 0.956 185 T CB 0.575 69.425 68.868 -0.030 0.000 1.113 185 T HN 0.648 nan 8.240 nan 0.000 0.554 186 N N -0.138 118.432 118.700 -0.218 0.000 2.268 186 N HA 0.086 4.825 4.740 -0.001 0.000 0.204 186 N C -0.122 175.461 175.510 0.123 0.000 1.124 186 N CA -0.278 52.614 53.050 -0.264 0.000 0.838 186 N CB -0.388 37.975 38.487 -0.207 0.000 0.994 186 N HN 0.680 nan 8.380 nan 0.000 0.489 187 I N 1.901 122.588 120.570 0.196 0.000 2.322 187 I HA 0.238 4.407 4.170 -0.001 0.000 0.292 187 I C -2.216 174.122 176.117 0.368 0.000 1.060 187 I CA -2.086 59.359 61.300 0.241 0.000 1.309 187 I CB 0.933 39.012 38.000 0.130 0.000 1.415 187 I HN -0.285 nan 8.210 nan 0.000 0.492 188 P HA -0.068 nan 4.420 nan 0.000 0.265 188 P C 0.405 177.783 177.300 0.129 0.000 1.193 188 P CA 0.078 63.219 63.100 0.068 0.000 0.765 188 P CB 0.400 32.093 31.700 -0.012 0.000 0.823 189 F N 3.109 123.046 119.950 -0.021 0.000 2.333 189 F HA -0.189 4.337 4.527 -0.001 0.000 0.300 189 F C 1.523 177.383 175.800 0.100 0.000 1.083 189 F CA 1.687 59.712 58.000 0.042 0.000 1.395 189 F CB -0.083 38.913 39.000 -0.006 0.000 1.056 189 F HN 0.282 nan 8.300 nan 0.000 0.529 190 D N 0.014 120.473 120.400 0.099 0.000 2.123 190 D HA -0.154 4.486 4.640 -0.001 0.000 0.200 190 D C 2.289 178.571 176.300 -0.030 0.000 0.976 190 D CA 0.967 54.984 54.000 0.028 0.000 0.831 190 D CB -0.547 40.273 40.800 0.033 0.000 0.974 190 D HN 0.304 nan 8.370 nan 0.000 0.469 191 L N 0.419 121.642 121.223 0.000 0.000 2.083 191 L HA -0.117 4.222 4.340 -0.001 0.000 0.209 191 L C 2.095 178.949 176.870 -0.027 0.000 1.083 191 L CA 1.267 56.105 54.840 -0.004 0.000 0.752 191 L CB -0.652 41.428 42.059 0.035 0.000 0.899 191 L HN -0.038 nan 8.230 nan 0.000 0.433 192 F N -0.727 119.096 119.950 -0.212 0.000 2.186 192 F HA -0.156 4.371 4.527 -0.001 0.000 0.299 192 F C 1.939 177.532 175.800 -0.344 0.000 1.090 192 F CA 1.355 59.181 58.000 -0.290 0.000 1.307 192 F CB -0.131 38.619 39.000 -0.418 0.000 1.019 192 F HN 0.009 nan 8.300 nan 0.000 0.489 193 L N 0.417 121.389 121.223 -0.418 0.000 2.353 193 L HA -0.158 4.182 4.340 -0.001 0.000 0.220 193 L C 1.372 178.038 176.870 -0.338 0.000 1.133 193 L CA 1.059 55.630 54.840 -0.448 0.000 0.798 193 L CB -0.629 41.280 42.059 -0.250 0.000 0.922 193 L HN 0.043 nan 8.230 nan 0.000 0.445 194 K N 0.702 120.949 120.400 -0.255 0.000 2.968 194 K HA 0.135 4.454 4.320 -0.001 0.000 0.249 194 K C 0.609 177.079 176.600 -0.216 0.000 1.062 194 K CA 0.122 56.300 56.287 -0.182 0.000 1.215 194 K CB 0.075 32.507 32.500 -0.113 0.000 1.097 194 K HN 0.330 nan 8.250 nan 0.000 0.462 195 L N 0.342 121.367 121.223 -0.330 0.000 3.267 195 L HA 0.031 4.371 4.340 -0.001 0.000 0.289 195 L C 0.252 176.950 176.870 -0.287 0.000 1.260 195 L CA -0.184 54.463 54.840 -0.323 0.000 1.034 195 L CB 0.410 42.185 42.059 -0.474 0.000 1.413 195 L HN 0.291 nan 8.230 nan 0.000 0.594 196 S N -0.998 114.559 115.700 -0.237 0.000 3.533 196 S HA -0.173 4.297 4.470 -0.001 0.000 0.347 196 S C 0.157 174.634 174.600 -0.205 0.000 1.101 196 S CA 0.719 58.812 58.200 -0.178 0.000 1.009 196 S CB -3.034 60.093 63.200 -0.123 0.000 0.916 196 S HN 0.325 nan 8.310 nan 0.000 0.496 197 V N -2.656 117.065 119.914 -0.321 0.000 2.837 197 V HA 0.953 5.073 4.120 -0.001 0.000 0.310 197 V C 0.093 176.038 176.094 -0.248 0.000 1.059 197 V CA -0.231 61.877 62.300 -0.320 0.000 1.004 197 V CB 1.741 33.212 31.823 -0.587 0.000 1.045 197 V HN 0.514 nan 8.190 nan 0.000 0.465 198 D N 0.205 120.512 120.400 -0.155 0.000 2.602 198 D HA 0.510 5.150 4.640 -0.001 0.000 0.236 198 D C -0.970 175.297 176.300 -0.056 0.000 1.209 198 D CA -0.630 53.303 54.000 -0.111 0.000 0.831 198 D CB 1.698 42.489 40.800 -0.015 0.000 1.478 198 D HN 0.448 nan 8.370 nan 0.000 0.438 199 F N 1.786 121.805 119.950 0.114 0.000 2.607 199 F HA 0.140 4.666 4.527 -0.001 0.000 0.374 199 F C 1.293 177.141 175.800 0.079 0.000 1.104 199 F CA 0.985 59.056 58.000 0.120 0.000 1.296 199 F CB 0.314 39.375 39.000 0.102 0.000 1.085 199 F HN 0.422 nan 8.300 nan 0.000 0.584 200 D N -0.984 119.581 120.400 0.275 0.000 2.277 200 D HA -0.190 4.450 4.640 -0.001 0.000 0.167 200 D C -0.361 176.008 176.300 0.115 0.000 0.974 200 D CA 0.974 55.072 54.000 0.164 0.000 1.013 200 D CB -1.100 39.778 40.800 0.130 0.000 1.086 200 D HN 0.419 nan 8.370 nan 0.000 0.498 201 D N 0.323 120.785 120.400 0.105 0.000 2.362 201 D HA 0.306 4.946 4.640 -0.001 0.000 0.242 201 D C 0.382 176.735 176.300 0.090 0.000 1.132 201 D CA 0.069 54.113 54.000 0.073 0.000 0.907 201 D CB 1.221 42.045 40.800 0.039 0.000 1.195 201 D HN -0.105 nan 8.370 nan 0.000 0.429 202 V N 2.555 122.514 119.914 0.074 0.000 2.347 202 V HA 0.237 4.357 4.120 -0.001 0.000 0.280 202 V C 0.562 176.707 176.094 0.084 0.000 1.021 202 V CA -0.655 61.694 62.300 0.081 0.000 0.847 202 V CB 1.229 33.092 31.823 0.066 0.000 0.990 202 V HN 0.363 nan 8.190 nan 0.000 0.444 203 V N 3.375 123.356 119.914 0.111 0.000 3.211 203 V HA 0.702 4.821 4.120 -0.001 0.000 0.319 203 V C -0.137 176.023 176.094 0.112 0.000 1.096 203 V CA -1.199 61.172 62.300 0.120 0.000 1.029 203 V CB 1.667 33.605 31.823 0.192 0.000 1.137 203 V HN 0.772 nan 8.190 nan 0.000 0.453 204 R N 0.592 121.156 120.500 0.108 0.000 2.338 204 R HA 0.709 5.049 4.340 -0.001 0.000 0.317 204 R C -1.386 174.992 176.300 0.130 0.000 0.968 204 R CA -0.646 55.521 56.100 0.111 0.000 0.849 204 R CB 1.984 32.332 30.300 0.081 0.000 1.128 204 R HN 0.661 nan 8.270 nan 0.000 0.448 205 V N 3.958 123.976 119.914 0.173 0.000 2.383 205 V HA 0.351 4.470 4.120 -0.001 0.000 0.275 205 V C 0.378 176.618 176.094 0.244 0.000 1.036 205 V CA -0.558 61.848 62.300 0.176 0.000 0.889 205 V CB 1.201 33.106 31.823 0.138 0.000 0.985 205 V HN 0.602 nan 8.190 nan 0.000 0.459 206 R N 3.634 124.231 120.500 0.163 0.000 2.288 206 R HA 0.634 4.973 4.340 -0.001 0.000 0.326 206 R C -1.113 175.270 176.300 0.137 0.000 0.959 206 R CA -0.375 55.813 56.100 0.147 0.000 0.834 206 R CB 1.743 32.094 30.300 0.085 0.000 1.157 206 R HN 0.691 nan 8.270 nan 0.000 0.470 207 V N 1.324 121.351 119.914 0.189 0.000 2.407 207 V HA 0.753 4.872 4.120 -0.001 0.000 0.291 207 V C 0.736 176.904 176.094 0.122 0.000 1.018 207 V CA 0.037 62.423 62.300 0.143 0.000 0.842 207 V CB 0.998 32.913 31.823 0.152 0.000 0.996 207 V HN 0.952 nan 8.190 nan 0.000 0.426 208 G N 4.779 113.624 108.800 0.074 0.000 2.675 208 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.312 208 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.312 208 G C 0.779 175.703 174.900 0.041 0.000 1.186 208 G CA 1.041 46.173 45.100 0.053 0.000 0.965 208 G HN 1.223 nan 8.290 nan 0.000 0.548 209 R N 0.965 121.484 120.500 0.033 0.000 2.549 209 R HA 0.312 4.651 4.340 -0.001 0.000 0.344 209 R C 0.271 176.559 176.300 -0.020 0.000 0.979 209 R CA 0.099 56.204 56.100 0.008 0.000 1.140 209 R CB 0.092 30.393 30.300 0.001 0.000 1.377 209 R HN 0.463 nan 8.270 nan 0.000 0.541 210 K N 0.555 120.947 120.400 -0.013 0.000 2.118 210 K HA 0.252 4.572 4.320 -0.001 0.000 0.254 210 K C -0.920 175.585 176.600 -0.158 0.000 0.961 210 K CA -0.562 55.640 56.287 -0.141 0.000 0.876 210 K CB 2.060 34.458 32.500 -0.170 0.000 1.077 210 K HN -0.001 nan 8.250 nan 0.000 0.440 211 E N 2.015 121.988 120.200 -0.378 0.000 2.272 211 E HA 0.407 4.756 4.350 -0.001 0.000 0.269 211 E C -1.555 174.788 176.600 -0.428 0.000 0.877 211 E CA -0.571 55.705 56.400 -0.207 0.000 0.755 211 E CB 1.011 30.659 29.700 -0.087 0.000 1.192 211 E HN 0.346 nan 8.360 nan 0.000 0.422 212 F N 1.458 121.420 119.950 0.021 0.000 2.593 212 F HA 0.501 5.028 4.527 -0.001 0.000 0.320 212 F C 0.063 175.880 175.800 0.027 0.000 1.060 212 F CA -1.144 56.869 58.000 0.022 0.000 0.940 212 F CB 1.743 40.756 39.000 0.022 0.000 1.268 212 F HN 0.110 nan 8.300 nan 0.000 0.475 213 K N 1.440 121.973 120.400 0.222 0.000 2.185 213 K HA 0.800 5.120 4.320 -0.001 0.000 0.269 213 K C -1.022 175.659 176.600 0.135 0.000 0.987 213 K CA -0.647 55.724 56.287 0.141 0.000 0.865 213 K CB 1.723 34.280 32.500 0.096 0.000 1.090 213 K HN 0.709 nan 8.250 nan 0.000 0.450 214 A N 1.827 124.715 122.820 0.112 0.000 2.422 214 A HA 0.705 5.025 4.320 -0.001 0.000 0.302 214 A C -1.105 176.535 177.584 0.093 0.000 1.041 214 A CA -0.755 51.336 52.037 0.089 0.000 0.708 214 A CB 1.551 20.594 19.000 0.073 0.000 1.257 214 A HN 0.718 nan 8.150 nan 0.000 0.414 215 A N 1.431 124.302 122.820 0.085 0.000 2.331 215 A HA 0.588 4.907 4.320 -0.001 0.000 0.283 215 A C -0.078 177.584 177.584 0.131 0.000 1.142 215 A CA -0.337 51.760 52.037 0.101 0.000 0.812 215 A CB 0.306 19.358 19.000 0.086 0.000 1.074 215 A HN 1.238 nan 8.150 nan 0.000 0.497 216 V N 2.338 122.355 119.914 0.172 0.000 2.405 216 V HA 0.497 4.617 4.120 -0.001 0.000 0.264 216 V C 0.731 177.044 176.094 0.366 0.000 1.048 216 V CA 0.717 63.160 62.300 0.238 0.000 0.966 216 V CB -0.118 31.822 31.823 0.196 0.000 1.015 216 V HN 1.147 nan 8.190 nan 0.000 0.477 217 A N 5.122 128.177 122.820 0.391 0.000 2.483 217 A HA 0.774 5.093 4.320 -0.001 0.000 0.286 217 A C 0.488 178.255 177.584 0.306 0.000 1.207 217 A CA -0.688 51.555 52.037 0.343 0.000 0.764 217 A CB 1.613 20.666 19.000 0.088 0.000 1.341 217 A HN 0.654 nan 8.150 nan 0.000 0.428 218 K N -0.522 119.831 120.400 -0.079 0.000 2.240 218 K HA 0.446 4.765 4.320 -0.001 0.000 0.202 218 K C 0.568 177.044 176.600 -0.206 0.000 1.053 218 K CA 1.117 57.265 56.287 -0.232 0.000 0.973 218 K CB 0.381 32.588 32.500 -0.488 0.000 0.924 218 K HN 0.720 nan 8.250 nan 0.000 0.477 219 A N 0.278 122.946 122.820 -0.252 0.000 2.374 219 A HA 0.480 4.799 4.320 -0.001 0.000 0.317 219 A C 0.111 177.488 177.584 -0.345 0.000 1.094 219 A CA -0.678 51.145 52.037 -0.358 0.000 0.765 219 A CB 0.393 19.267 19.000 -0.210 0.000 1.268 219 A HN 0.077 nan 8.150 nan 0.000 0.438 220 F N 1.581 121.432 119.950 -0.165 0.000 2.115 220 F HA -0.128 4.399 4.527 -0.001 0.000 0.300 220 F C 2.470 178.201 175.800 -0.116 0.000 1.092 220 F CA 2.236 60.127 58.000 -0.182 0.000 1.245 220 F CB -0.754 38.139 39.000 -0.178 0.000 0.995 220 F HN 0.649 nan 8.300 nan 0.000 0.481 221 G N -0.890 107.960 108.800 0.083 0.000 2.776 221 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.209 221 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.209 221 G C 0.976 175.875 174.900 -0.001 0.000 1.145 221 G CA 0.516 45.636 45.100 0.033 0.000 0.791 221 G HN 0.229 nan 8.290 nan 0.000 0.530 222 D N -0.206 120.179 120.400 -0.024 0.000 2.371 222 D HA 0.031 4.670 4.640 -0.001 0.000 0.221 222 D C 1.435 177.735 176.300 -0.000 0.000 0.986 222 D CA 0.603 54.588 54.000 -0.025 0.000 0.899 222 D CB 0.447 41.220 40.800 -0.044 0.000 0.902 222 D HN 0.360 nan 8.370 nan 0.000 0.530 223 V N -2.796 117.122 119.914 0.007 0.000 3.126 223 V HA 0.446 4.566 4.120 -0.001 0.000 0.314 223 V C -0.089 176.015 176.094 0.016 0.000 1.138 223 V CA -1.160 61.150 62.300 0.017 0.000 1.034 223 V CB 2.339 34.175 31.823 0.022 0.000 1.075 223 V HN -0.294 nan 8.190 nan 0.000 0.442 224 D N 2.069 122.480 120.400 0.017 0.000 2.368 224 D HA 0.228 4.867 4.640 -0.001 0.000 0.240 224 D C 0.595 176.902 176.300 0.012 0.000 1.169 224 D CA 0.673 54.682 54.000 0.014 0.000 0.906 224 D CB 1.249 42.058 40.800 0.015 0.000 1.187 224 D HN 1.046 nan 8.370 nan 0.000 0.435 225 T N -2.013 112.545 114.554 0.007 0.000 2.934 225 T HA 0.338 4.688 4.350 -0.001 0.000 0.306 225 T C 1.309 176.010 174.700 0.002 0.000 1.042 225 T CA 0.047 62.147 62.100 0.000 0.000 1.145 225 T CB 0.975 69.841 68.868 -0.004 0.000 0.982 225 T HN 0.646 nan 8.240 nan 0.000 0.544 226 G N 1.680 110.478 108.800 -0.003 0.000 2.205 226 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.261 226 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.261 226 G C 0.012 174.917 174.900 0.009 0.000 0.980 226 G CA 0.154 45.255 45.100 0.001 0.000 0.632 226 G HN 0.865 nan 8.290 nan 0.000 0.533 227 E N -0.017 120.191 120.200 0.013 0.000 2.319 227 E HA 0.567 4.916 4.350 -0.001 0.000 0.268 227 E C 0.796 177.406 176.600 0.016 0.000 1.050 227 E CA -0.546 55.867 56.400 0.022 0.000 0.878 227 E CB 1.170 30.886 29.700 0.027 0.000 1.066 227 E HN 0.374 nan 8.360 nan 0.000 0.406 228 L N 2.439 123.675 121.223 0.022 0.000 2.395 228 L HA 0.397 4.737 4.340 -0.001 0.000 0.269 228 L C 0.151 177.032 176.870 0.018 0.000 1.133 228 L CA -0.382 54.462 54.840 0.008 0.000 0.812 228 L CB 0.304 42.364 42.059 0.003 0.000 1.125 228 L HN 0.334 nan 8.230 nan 0.000 0.452 229 L N 0.799 122.025 121.223 0.005 0.000 2.469 229 L HA 0.833 5.172 4.340 -0.001 0.000 0.256 229 L C -1.289 175.591 176.870 0.017 0.000 1.006 229 L CA -0.901 53.943 54.840 0.006 0.000 0.832 229 L CB 2.115 44.145 42.059 -0.049 0.000 1.421 229 L HN 0.164 nan 8.230 nan 0.000 0.410 230 V N 1.555 121.510 119.914 0.067 0.000 2.540 230 V HA 0.738 4.857 4.120 -0.001 0.000 0.302 230 V C -0.611 175.629 176.094 0.244 0.000 1.035 230 V CA -0.046 62.318 62.300 0.106 0.000 0.873 230 V CB 1.373 33.203 31.823 0.012 0.000 0.992 230 V HN 1.155 nan 8.190 nan 0.000 0.428 231 H N 3.655 122.736 119.070 0.017 0.000 2.932 231 H HA 0.639 5.194 4.556 -0.001 0.000 0.307 231 H C -3.204 171.881 175.328 -0.405 0.000 1.391 231 H CA -2.118 53.854 56.048 -0.127 0.000 1.130 231 H CB 2.163 31.828 29.762 -0.162 0.000 1.836 231 H HN 0.384 nan 8.280 nan 0.000 0.522 232 P HA 0.125 nan 4.420 nan 0.000 0.293 232 P C -0.954 175.890 177.300 -0.760 0.000 1.300 232 P CA -0.143 62.379 63.100 -0.963 0.000 0.792 232 P CB 1.741 32.766 31.700 -1.125 0.000 0.925 233 D N 1.274 121.394 120.400 -0.466 0.000 2.447 233 D HA 0.012 4.651 4.640 -0.001 0.000 0.265 233 D C 1.213 177.410 176.300 -0.172 0.000 1.250 233 D CA -0.547 53.263 54.000 -0.318 0.000 1.046 233 D CB -0.308 40.437 40.800 -0.092 0.000 1.095 233 D HN 0.239 nan 8.370 nan 0.000 0.555 234 S N -2.037 113.618 115.700 -0.076 0.000 2.584 234 S HA 0.020 4.489 4.470 -0.001 0.000 0.240 234 S C 1.335 175.925 174.600 -0.017 0.000 0.975 234 S CA 0.310 58.485 58.200 -0.042 0.000 0.949 234 S CB -0.601 62.599 63.200 -0.001 0.000 0.761 234 S HN 0.666 nan 8.310 nan 0.000 0.536 235 A N -0.031 122.800 122.820 0.017 0.000 2.508 235 A HA 0.691 5.010 4.320 -0.001 0.000 0.257 235 A C 1.444 178.987 177.584 -0.069 0.000 1.226 235 A CA 0.148 52.209 52.037 0.041 0.000 0.947 235 A CB -0.349 18.767 19.000 0.193 0.000 1.079 235 A HN 1.386 nan 8.150 nan 0.000 0.531 236 G N -1.338 107.400 108.800 -0.103 0.000 2.141 236 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.242 236 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.242 236 G C -0.141 174.624 174.900 -0.225 0.000 0.982 236 G CA 0.226 45.217 45.100 -0.182 0.000 0.662 236 G HN 0.320 nan 8.290 nan 0.000 0.527 237 F N -0.199 119.765 119.950 0.024 0.000 2.425 237 F HA 0.654 5.181 4.527 -0.001 0.000 0.331 237 F C 0.818 176.639 175.800 0.034 0.000 1.085 237 F CA -1.116 56.917 58.000 0.055 0.000 1.028 237 F CB 1.439 40.458 39.000 0.031 0.000 1.177 237 F HN 0.097 nan 8.300 nan 0.000 0.487 238 L N 2.972 124.387 121.223 0.320 0.000 2.462 238 L HA 0.195 4.534 4.340 -0.001 0.000 0.272 238 L C -0.215 176.715 176.870 0.101 0.000 1.166 238 L CA 0.290 55.263 54.840 0.221 0.000 0.880 238 L CB 0.275 42.378 42.059 0.073 0.000 1.142 238 L HN 0.702 nan 8.230 nan 0.000 0.473 239 E N 5.269 125.506 120.200 0.061 0.000 2.266 239 E HA 0.460 4.809 4.350 -0.001 0.000 0.268 239 E C -1.353 175.368 176.600 0.201 0.000 0.879 239 E CA -0.796 55.664 56.400 0.101 0.000 0.762 239 E CB 1.712 31.457 29.700 0.076 0.000 1.199 239 E HN 0.610 nan 8.360 nan 0.000 0.422 240 I N 2.933 123.576 120.570 0.121 0.000 2.377 240 I HA 0.635 4.804 4.170 -0.001 0.000 0.293 240 I C -0.153 176.016 176.117 0.087 0.000 0.987 240 I CA -0.428 60.919 61.300 0.079 0.000 1.185 240 I CB 1.636 39.633 38.000 -0.005 0.000 1.341 240 I HN 0.572 nan 8.210 nan 0.000 0.455 241 A N 5.419 128.280 122.820 0.068 0.000 2.593 241 A HA 0.849 5.168 4.320 -0.001 0.000 0.290 241 A C -1.439 176.152 177.584 0.012 0.000 1.126 241 A CA -0.544 51.532 52.037 0.065 0.000 0.695 241 A CB 1.916 21.035 19.000 0.197 0.000 1.290 241 A HN 0.346 nan 8.150 nan 0.000 0.414 242 V N 1.981 121.885 119.914 -0.016 0.000 2.409 242 V HA 0.291 4.410 4.120 -0.001 0.000 0.291 242 V C 0.033 176.097 176.094 -0.050 0.000 1.020 242 V CA -0.811 61.472 62.300 -0.028 0.000 0.848 242 V CB 1.438 33.238 31.823 -0.039 0.000 0.990 242 V HN 0.902 nan 8.190 nan 0.000 0.430 243 N N 5.016 123.707 118.700 -0.014 0.000 2.414 243 N HA 0.102 4.841 4.740 -0.001 0.000 0.268 243 N C 0.573 176.039 175.510 -0.074 0.000 1.286 243 N CA 0.392 53.425 53.050 -0.027 0.000 0.896 243 N CB -0.185 38.318 38.487 0.025 0.000 1.093 243 N HN 0.710 nan 8.380 nan 0.000 0.480 244 L N 0.550 121.685 121.223 -0.147 0.000 3.843 244 L HA -0.269 4.071 4.340 -0.001 0.000 0.411 244 L C 0.727 177.552 176.870 -0.076 0.000 1.205 244 L CA 0.816 55.587 54.840 -0.115 0.000 0.945 244 L CB -2.122 39.898 42.059 -0.065 0.000 1.929 244 L HN 0.749 nan 8.230 nan 0.000 0.934 245 G N -1.620 107.128 108.800 -0.085 0.000 2.827 245 G HA2 0.517 4.477 3.960 -0.001 0.000 0.296 245 G HA3 0.517 4.477 3.960 -0.001 0.000 0.296 245 G C -1.795 173.082 174.900 -0.039 0.000 1.362 245 G CA -0.178 44.894 45.100 -0.046 0.000 0.809 245 G HN 0.003 nan 8.290 nan 0.000 0.522 246 D N 0.132 120.518 120.400 -0.023 0.000 2.460 246 D HA 0.501 5.140 4.640 -0.001 0.000 0.232 246 D C 1.227 177.508 176.300 -0.031 0.000 1.079 246 D CA 0.008 53.999 54.000 -0.015 0.000 0.864 246 D CB 1.466 42.261 40.800 -0.009 0.000 1.048 246 D HN 0.387 nan 8.370 nan 0.000 0.523 247 A N 2.923 125.722 122.820 -0.035 0.000 1.908 247 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 247 A C 2.156 179.690 177.584 -0.083 0.000 1.181 247 A CA 2.084 54.080 52.037 -0.069 0.000 0.627 247 A CB -0.517 18.453 19.000 -0.051 0.000 0.818 247 A HN 0.615 nan 8.150 nan 0.000 0.445 248 S N -0.478 115.193 115.700 -0.048 0.000 2.383 248 S HA -0.282 4.188 4.470 -0.001 0.000 0.229 248 S C 1.947 176.523 174.600 -0.040 0.000 1.030 248 S CA 1.639 59.813 58.200 -0.044 0.000 1.002 248 S CB -0.521 62.663 63.200 -0.026 0.000 0.829 248 S HN 0.701 nan 8.310 nan 0.000 0.467 249 Q N 0.319 120.100 119.800 -0.031 0.000 2.096 249 Q HA 0.057 4.397 4.340 -0.001 0.000 0.197 249 Q C 2.460 178.452 176.000 -0.013 0.000 0.964 249 Q CA 1.358 57.151 55.803 -0.016 0.000 0.838 249 Q CB -0.331 28.402 28.738 -0.010 0.000 0.906 249 Q HN 0.485 nan 8.270 nan 0.000 0.444 250 V N 1.215 121.106 119.914 -0.039 0.000 2.295 250 V HA -0.244 3.875 4.120 -0.001 0.000 0.246 250 V C 2.052 178.100 176.094 -0.076 0.000 1.049 250 V CA 1.611 63.888 62.300 -0.037 0.000 1.024 250 V CB -0.370 31.405 31.823 -0.080 0.000 0.648 250 V HN 0.346 nan 8.190 nan 0.000 0.447 251 L N -0.150 120.931 121.223 -0.236 0.000 2.478 251 L HA 0.107 4.446 4.340 -0.001 0.000 0.223 251 L C 1.380 178.242 176.870 -0.014 0.000 1.140 251 L CA 0.689 55.327 54.840 -0.337 0.000 0.842 251 L CB -0.297 41.510 42.059 -0.420 0.000 0.953 251 L HN 0.457 nan 8.230 nan 0.000 0.452 252 S N 0.000 115.701 115.700 0.001 0.000 3.524 252 S HA -0.161 4.308 4.470 -0.001 0.000 0.377 252 S C -0.316 174.299 174.600 0.025 0.000 0.949 252 S CA 0.345 58.564 58.200 0.032 0.000 1.264 252 S CB -0.848 62.396 63.200 0.073 0.000 0.918 252 S HN 0.213 nan 8.310 nan 0.000 0.517 253 V N 3.056 122.967 119.914 -0.005 0.000 3.001 253 V HA 0.922 5.041 4.120 -0.001 0.000 0.314 253 V C -0.406 175.682 176.094 -0.011 0.000 1.099 253 V CA -0.262 62.035 62.300 -0.004 0.000 0.989 253 V CB 2.141 33.952 31.823 -0.020 0.000 1.040 253 V HN 0.687 nan 8.190 nan 0.000 0.434 254 K N 2.884 123.280 120.400 -0.008 0.000 2.444 254 K HA 0.649 4.969 4.320 -0.001 0.000 0.252 254 K C -0.797 175.794 176.600 -0.016 0.000 0.993 254 K CA -0.935 55.345 56.287 -0.012 0.000 0.847 254 K CB 2.080 34.577 32.500 -0.006 0.000 1.340 254 K HN 0.630 nan 8.250 nan 0.000 0.446 255 E N -0.072 120.116 120.200 -0.020 0.000 2.436 255 E HA 0.080 4.429 4.350 -0.001 0.000 0.262 255 E C 0.651 177.242 176.600 -0.015 0.000 1.063 255 E CA 0.938 57.322 56.400 -0.026 0.000 0.944 255 E CB 0.101 29.788 29.700 -0.021 0.000 0.950 255 E HN 0.927 nan 8.360 nan 0.000 0.444 256 G N 2.088 110.876 108.800 -0.019 0.000 2.284 256 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.247 256 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.247 256 G C -0.106 174.790 174.900 -0.006 0.000 1.012 256 G CA 0.265 45.362 45.100 -0.004 0.000 0.618 256 G HN 0.588 nan 8.290 nan 0.000 0.521 257 D N 1.424 121.819 120.400 -0.009 0.000 2.458 257 D HA 0.411 5.050 4.640 -0.001 0.000 0.243 257 D C 0.655 176.954 176.300 -0.002 0.000 1.146 257 D CA 0.179 54.178 54.000 -0.001 0.000 0.877 257 D CB 0.855 41.655 40.800 0.001 0.000 1.176 257 D HN 0.567 nan 8.370 nan 0.000 0.461 258 E N 2.333 122.537 120.200 0.007 0.000 2.338 258 E HA 0.278 4.628 4.350 -0.001 0.000 0.272 258 E C -0.558 176.053 176.600 0.018 0.000 1.029 258 E CA -0.266 56.140 56.400 0.010 0.000 0.872 258 E CB 0.567 30.276 29.700 0.015 0.000 1.015 258 E HN 0.384 nan 8.360 nan 0.000 0.417 259 I N 3.171 123.751 120.570 0.017 0.000 2.785 259 I HA 0.332 4.502 4.170 -0.001 0.000 0.302 259 I C -0.434 175.706 176.117 0.038 0.000 1.069 259 I CA -0.828 60.490 61.300 0.029 0.000 1.045 259 I CB 2.175 40.184 38.000 0.015 0.000 1.236 259 I HN 0.606 nan 8.210 nan 0.000 0.429 260 E N 5.365 125.597 120.200 0.053 0.000 2.272 260 E HA 0.504 4.853 4.350 -0.001 0.000 0.269 260 E C -1.757 174.888 176.600 0.076 0.000 0.877 260 E CA -0.629 55.807 56.400 0.059 0.000 0.755 260 E CB 2.111 31.843 29.700 0.054 0.000 1.192 260 E HN 0.340 nan 8.360 nan 0.000 0.422 261 I N 4.211 124.835 120.570 0.090 0.000 2.410 261 I HA 0.306 4.475 4.170 -0.001 0.000 0.286 261 I C -0.039 176.152 176.117 0.124 0.000 1.009 261 I CA -0.599 60.775 61.300 0.124 0.000 1.111 261 I CB 0.586 38.687 38.000 0.168 0.000 1.262 261 I HN 0.635 nan 8.210 nan 0.000 0.443 262 C N 0.000 119.360 119.300 0.101 0.000 2.653 262 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 262 C CA 0.000 59.057 59.018 0.065 0.000 1.963 262 C CB 0.000 27.768 27.740 0.047 0.000 2.134 262 C HN 0.000 nan 8.230 nan 0.000 0.568