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 3g8m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKREMNIAD YDAELWQAME QEKVRQEEHI ELIASENYTS PRVMQAQGSQ DATA SEQUENCE LTNKFAEGYP GKRYYGGCEY VDIVEQLAID RAKELFGADY ANVQPHSGSQ DATA SEQUENCE ANFAVYTALL EPGDTVLGMN LAHGGHLTHG SPVNFSGKLY NIVPYGIDAT DATA SEQUENCE GHIDYADLEK QAKEHKPKMI IGGFSAYSGV VDWAKMREIA DSIGAYLFVD DATA SEQUENCE MAHVAGLVAA GVYPNPVPHA HVVTTTTHKT LAGPRGGLIL AKGGSEELYK DATA SEQUENCE KLNSAVFPGG QGGPLMHVIA GKAVALKEAM EPEFKTYQQQ VAKNAKAMVE DATA SEQUENCE VFLERGYKVV SGGTDNHLFL VDLVDKNLTG KEADAALGRA NITVNKNSVP DATA SEQUENCE NDPKSPFVTS GIRVGTPAIT RRGFKEAEAK ELAGWMCDVL DSINDEAVIE DATA SEQUENCE RIKGKVLDIC ARYPVYA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.271 176.300 -0.049 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.043 0.000 1.302 2 L N 2.253 123.447 121.223 -0.048 0.000 2.361 2 L HA 0.199 4.540 4.340 0.003 0.000 0.278 2 L C 0.753 177.595 176.870 -0.047 0.000 1.113 2 L CA 0.050 54.858 54.840 -0.053 0.000 0.849 2 L CB 0.367 42.395 42.059 -0.050 0.000 1.155 2 L HN 0.123 nan 8.230 nan 0.000 0.452 3 K N 2.356 122.725 120.400 -0.052 0.000 2.372 3 K HA 0.149 4.471 4.320 0.003 0.000 0.200 3 K C 0.630 177.204 176.600 -0.043 0.000 1.022 3 K CA -0.118 56.143 56.287 -0.044 0.000 1.125 3 K CB 0.018 32.491 32.500 -0.045 0.000 0.855 3 K HN 0.428 nan 8.250 nan 0.000 0.524 4 R N 0.448 120.920 120.500 -0.047 0.000 3.525 4 R HA -0.225 4.117 4.340 0.003 0.000 0.276 4 R C -0.015 176.259 176.300 -0.045 0.000 1.116 4 R CA 1.309 57.383 56.100 -0.043 0.000 0.745 4 R CB -0.978 29.301 30.300 -0.035 0.000 1.185 4 R HN 0.563 nan 8.270 nan 0.000 0.454 5 E N -0.992 119.176 120.200 -0.053 0.000 3.762 5 E HA 0.026 4.378 4.350 0.003 0.000 0.198 5 E C 0.327 176.885 176.600 -0.070 0.000 1.298 5 E CA -0.065 56.301 56.400 -0.056 0.000 1.439 5 E CB -0.363 29.305 29.700 -0.053 0.000 2.030 5 E HN 0.138 nan 8.360 nan 0.000 0.547 6 M N 3.952 123.505 119.600 -0.079 0.000 2.351 6 M HA -0.179 4.302 4.480 0.003 0.000 0.181 6 M C -0.513 175.730 176.300 -0.095 0.000 0.852 6 M CA 0.494 55.736 55.300 -0.097 0.000 0.520 6 M CB -1.665 30.859 32.600 -0.126 0.000 1.076 6 M HN 0.324 nan 8.290 nan 0.000 0.881 7 N N 1.052 119.689 118.700 -0.105 0.000 2.356 7 N HA -0.020 4.721 4.740 0.003 0.000 0.252 7 N C 0.848 176.252 175.510 -0.176 0.000 1.241 7 N CA 0.402 53.361 53.050 -0.152 0.000 0.861 7 N CB 0.497 38.869 38.487 -0.192 0.000 1.075 7 N HN 0.685 nan 8.380 nan 0.000 0.461 8 I N -0.581 119.869 120.570 -0.201 0.000 2.800 8 I HA -0.186 3.985 4.170 0.003 0.000 0.266 8 I C 1.068 177.049 176.117 -0.227 0.000 1.249 8 I CA 1.115 62.345 61.300 -0.117 0.000 1.458 8 I CB -0.464 37.578 38.000 0.070 0.000 1.093 8 I HN 0.624 nan 8.210 nan 0.000 0.466 9 A N 1.310 123.817 122.820 -0.523 0.000 3.159 9 A HA 0.319 4.641 4.320 0.003 0.000 0.330 9 A C 0.287 177.682 177.584 -0.315 0.000 1.032 9 A CA -0.404 51.291 52.037 -0.571 0.000 0.841 9 A CB -0.174 17.965 19.000 -1.435 0.000 1.093 9 A HN 0.431 nan 8.150 nan 0.000 0.478 10 D N -1.400 118.923 120.400 -0.129 0.000 2.337 10 D HA -0.067 4.575 4.640 0.003 0.000 0.349 10 D C 0.394 176.715 176.300 0.034 0.000 1.123 10 D CA 0.320 54.285 54.000 -0.059 0.000 0.887 10 D CB -0.298 40.466 40.800 -0.060 0.000 1.396 10 D HN 0.375 nan 8.370 nan 0.000 0.510 11 Y N 1.238 121.491 120.300 -0.079 0.000 2.439 11 Y HA 0.295 4.846 4.550 0.002 0.000 0.281 11 Y C -0.184 175.702 175.900 -0.023 0.000 1.145 11 Y CA 0.559 58.632 58.100 -0.045 0.000 1.252 11 Y CB 0.416 38.850 38.460 -0.043 0.000 1.271 11 Y HN -0.260 nan 8.280 nan 0.000 0.516 12 D N 0.848 121.251 120.400 0.003 0.000 2.412 12 D HA 0.380 5.022 4.640 0.003 0.000 0.224 12 D C 0.507 176.827 176.300 0.032 0.000 1.093 12 D CA 0.432 54.399 54.000 -0.055 0.000 0.850 12 D CB 1.715 42.570 40.800 0.091 0.000 1.046 12 D HN 0.495 nan 8.370 nan 0.000 0.507 13 A N 4.081 126.899 122.820 -0.003 0.000 1.861 13 A HA -0.089 4.233 4.320 0.003 0.000 0.212 13 A C 1.745 179.395 177.584 0.109 0.000 1.199 13 A CA 0.875 52.946 52.037 0.057 0.000 0.613 13 A CB -0.317 18.692 19.000 0.014 0.000 0.846 13 A HN 0.673 nan 8.150 nan 0.000 0.446 14 E N -0.245 119.989 120.200 0.056 0.000 2.204 14 E HA -0.141 4.211 4.350 0.003 0.000 0.194 14 E C 1.804 178.444 176.600 0.067 0.000 0.989 14 E CA 1.201 57.632 56.400 0.051 0.000 0.824 14 E CB -0.369 29.341 29.700 0.018 0.000 0.756 14 E HN 0.410 nan 8.360 nan 0.000 0.477 15 L N 0.873 122.150 121.223 0.090 0.000 2.072 15 L HA -0.050 4.292 4.340 0.003 0.000 0.205 15 L C 2.162 179.116 176.870 0.141 0.000 1.079 15 L CA 1.572 56.472 54.840 0.099 0.000 0.752 15 L CB -0.639 41.486 42.059 0.110 0.000 0.906 15 L HN 0.373 nan 8.230 nan 0.000 0.436 16 W N 0.139 121.444 121.300 0.008 0.000 2.363 16 W HA -0.270 4.390 4.660 -0.000 0.000 0.296 16 W C 2.276 178.800 176.519 0.008 0.000 1.212 16 W CA 1.614 58.965 57.345 0.010 0.000 1.260 16 W CB -0.050 29.418 29.460 0.013 0.000 1.131 16 W HN 0.399 nan 8.180 nan 0.000 0.530 17 Q N 1.274 121.132 119.800 0.097 0.000 2.061 17 Q HA -0.172 4.170 4.340 0.003 0.000 0.204 17 Q C 2.295 178.246 176.000 -0.082 0.000 0.984 17 Q CA 3.166 58.969 55.803 -0.000 0.000 0.846 17 Q CB -0.939 27.829 28.738 0.050 0.000 0.902 17 Q HN 0.153 nan 8.270 nan 0.000 0.421 18 A N -0.406 122.382 122.820 -0.052 0.000 2.014 18 A HA -0.075 4.247 4.320 0.003 0.000 0.218 18 A C 2.084 179.601 177.584 -0.113 0.000 1.163 18 A CA 1.350 53.350 52.037 -0.062 0.000 0.652 18 A CB -0.448 18.535 19.000 -0.027 0.000 0.808 18 A HN 0.506 nan 8.150 nan 0.000 0.449 19 M N -0.948 118.548 119.600 -0.174 0.000 2.132 19 M HA -0.118 4.363 4.480 0.003 0.000 0.263 19 M C 1.936 178.025 176.300 -0.352 0.000 1.065 19 M CA 1.434 56.584 55.300 -0.250 0.000 1.122 19 M CB -0.248 32.175 32.600 -0.295 0.000 1.365 19 M HN 0.444 nan 8.290 nan 0.000 0.411 20 E N -0.291 119.610 120.200 -0.498 0.000 2.285 20 E HA -0.148 4.204 4.350 0.003 0.000 0.194 20 E C 1.928 178.403 176.600 -0.207 0.000 0.997 20 E CA 0.637 56.779 56.400 -0.430 0.000 0.845 20 E CB 0.029 29.402 29.700 -0.544 0.000 0.782 20 E HN 0.592 nan 8.360 nan 0.000 0.491 21 Q N 0.392 120.099 119.800 -0.156 0.000 2.172 21 Q HA -0.173 4.168 4.340 0.003 0.000 0.200 21 Q C 1.856 177.821 176.000 -0.058 0.000 0.964 21 Q CA 0.968 56.724 55.803 -0.079 0.000 0.855 21 Q CB 0.113 28.817 28.738 -0.057 0.000 0.918 21 Q HN 0.057 nan 8.270 nan 0.000 0.444 22 E N 1.170 121.325 120.200 -0.075 0.000 2.152 22 E HA -0.140 4.212 4.350 0.003 0.000 0.192 22 E C 1.649 178.234 176.600 -0.025 0.000 0.983 22 E CA 1.053 57.424 56.400 -0.048 0.000 0.818 22 E CB 0.096 29.765 29.700 -0.051 0.000 0.758 22 E HN 0.098 nan 8.360 nan 0.000 0.467 23 K N -0.376 119.990 120.400 -0.057 0.000 2.097 23 K HA -0.074 4.248 4.320 0.003 0.000 0.205 23 K C 1.859 178.464 176.600 0.008 0.000 1.050 23 K CA 1.243 57.512 56.287 -0.030 0.000 0.938 23 K CB 0.046 32.489 32.500 -0.094 0.000 0.718 23 K HN 0.056 nan 8.250 nan 0.000 0.442 24 V N 1.392 121.303 119.914 -0.005 0.000 2.358 24 V HA -0.201 3.920 4.120 0.003 0.000 0.246 24 V C 2.525 178.666 176.094 0.077 0.000 1.047 24 V CA 1.772 64.089 62.300 0.028 0.000 1.035 24 V CB -0.547 31.284 31.823 0.013 0.000 0.658 24 V HN 0.394 nan 8.190 nan 0.000 0.452 25 R N 0.080 120.625 120.500 0.075 0.000 2.083 25 R HA -0.223 4.118 4.340 0.003 0.000 0.237 25 R C 2.325 178.732 176.300 0.177 0.000 1.137 25 R CA 2.083 58.260 56.100 0.129 0.000 0.951 25 R CB -0.269 30.025 30.300 -0.010 0.000 0.851 25 R HN 0.575 nan 8.270 nan 0.000 0.434 26 Q N -0.368 119.506 119.800 0.124 0.000 2.226 26 Q HA -0.114 4.228 4.340 0.003 0.000 0.204 26 Q C 1.514 177.608 176.000 0.156 0.000 0.975 26 Q CA 1.011 56.920 55.803 0.177 0.000 0.866 26 Q CB 0.177 29.032 28.738 0.196 0.000 0.915 26 Q HN 0.351 nan 8.270 nan 0.000 0.440 27 E N 0.177 120.446 120.200 0.115 0.000 2.478 27 E HA -0.046 4.305 4.350 0.003 0.000 0.194 27 E C 0.456 177.119 176.600 0.106 0.000 1.045 27 E CA 0.528 56.978 56.400 0.085 0.000 0.868 27 E CB 0.471 30.209 29.700 0.064 0.000 0.885 27 E HN 0.417 nan 8.360 nan 0.000 0.505 28 E N -0.627 119.659 120.200 0.144 0.000 2.676 28 E HA 0.110 4.462 4.350 0.003 0.000 0.222 28 E C -0.132 176.481 176.600 0.022 0.000 0.968 28 E CA -0.028 56.426 56.400 0.091 0.000 1.090 28 E CB 0.835 30.576 29.700 0.069 0.000 1.066 28 E HN 0.109 nan 8.360 nan 0.000 0.496 29 H N 0.815 119.938 119.070 0.088 0.000 2.529 29 H HA 0.271 4.829 4.556 0.002 0.000 0.348 29 H C -0.371 175.019 175.328 0.104 0.000 1.079 29 H CA -0.771 55.329 56.048 0.086 0.000 1.198 29 H CB 1.741 31.545 29.762 0.071 0.000 1.521 29 H HN -0.023 nan 8.280 nan 0.000 0.514 30 I N 3.451 124.117 120.570 0.159 0.000 2.363 30 I HA -0.016 4.156 4.170 0.003 0.000 0.292 30 I C 0.560 176.732 176.117 0.091 0.000 1.075 30 I CA -0.092 61.266 61.300 0.096 0.000 1.333 30 I CB 0.253 38.285 38.000 0.054 0.000 1.415 30 I HN 0.399 nan 8.210 nan 0.000 0.502 31 E N 7.785 128.031 120.200 0.077 0.000 2.052 31 E HA 0.232 4.584 4.350 0.003 0.000 0.283 31 E C 0.402 176.987 176.600 -0.026 0.000 1.071 31 E CA -0.162 56.256 56.400 0.029 0.000 0.851 31 E CB 1.671 31.369 29.700 -0.003 0.000 1.066 31 E HN 0.528 nan 8.360 nan 0.000 0.396 32 L N 3.366 124.573 121.223 -0.025 0.000 2.959 32 L HA 0.341 4.682 4.340 0.003 0.000 0.259 32 L C 0.925 177.754 176.870 -0.067 0.000 1.185 32 L CA -0.302 54.509 54.840 -0.049 0.000 0.998 32 L CB 0.427 42.460 42.059 -0.043 0.000 1.337 32 L HN 0.419 nan 8.230 nan 0.000 0.555 33 I N 1.853 122.392 120.570 -0.051 0.000 2.598 33 I HA 0.180 4.351 4.170 0.003 0.000 0.284 33 I C 1.076 177.169 176.117 -0.041 0.000 1.140 33 I CA -0.183 61.088 61.300 -0.049 0.000 1.420 33 I CB 0.806 38.785 38.000 -0.034 0.000 1.387 33 I HN 0.149 nan 8.210 nan 0.000 0.553 34 A N 5.050 127.850 122.820 -0.033 0.000 2.567 34 A HA 0.097 4.418 4.320 0.003 0.000 0.240 34 A C 1.161 178.768 177.584 0.038 0.000 1.053 34 A CA 0.884 52.922 52.037 0.002 0.000 0.755 34 A CB -0.150 18.874 19.000 0.039 0.000 0.978 34 A HN 1.140 nan 8.150 nan 0.000 0.507 35 S N 0.120 115.858 115.700 0.063 0.000 3.358 35 S HA -0.120 4.351 4.470 0.003 0.000 0.309 35 S C 0.151 174.748 174.600 -0.006 0.000 1.247 35 S CA 1.514 59.747 58.200 0.055 0.000 0.961 35 S CB -1.143 61.982 63.200 -0.125 0.000 1.074 35 S HN 0.851 nan 8.310 nan 0.000 0.625 36 E N 1.661 121.848 120.200 -0.021 0.000 2.249 36 E HA 0.563 4.915 4.350 0.003 0.000 0.280 36 E C 0.187 176.709 176.600 -0.130 0.000 1.016 36 E CA -0.330 56.031 56.400 -0.064 0.000 0.830 36 E CB 0.865 30.509 29.700 -0.092 0.000 1.081 36 E HN 0.300 nan 8.360 nan 0.000 0.395 37 N N 1.588 120.203 118.700 -0.142 0.000 2.416 37 N HA 0.251 4.992 4.740 0.003 0.000 0.276 37 N C -1.533 173.845 175.510 -0.219 0.000 1.261 37 N CA -0.539 52.410 53.050 -0.169 0.000 0.790 37 N CB 0.986 39.491 38.487 0.031 0.000 1.554 37 N HN 0.188 nan 8.380 nan 0.000 0.481 38 Y N 0.044 120.375 120.300 0.052 0.000 2.308 38 Y HA 0.269 4.823 4.550 0.006 0.000 0.329 38 Y C 1.395 177.332 175.900 0.063 0.000 1.111 38 Y CA -0.207 57.917 58.100 0.040 0.000 1.179 38 Y CB 1.049 39.469 38.460 -0.067 0.000 1.201 38 Y HN 0.255 nan 8.280 nan 0.000 0.483 39 T N 1.349 116.068 114.554 0.276 0.000 2.902 39 T HA 0.264 4.616 4.350 0.003 0.000 0.280 39 T C 0.171 175.024 174.700 0.255 0.000 0.992 39 T CA -0.630 61.601 62.100 0.219 0.000 1.015 39 T CB 0.708 69.684 68.868 0.181 0.000 1.044 39 T HN 0.677 nan 8.240 nan 0.000 0.520 40 S N 2.073 117.884 115.700 0.185 0.000 2.576 40 S HA 0.263 4.734 4.470 0.003 0.000 0.276 40 S C -1.602 173.110 174.600 0.186 0.000 1.339 40 S CA -1.284 57.023 58.200 0.179 0.000 1.039 40 S CB 0.596 63.861 63.200 0.109 0.000 0.902 40 S HN 0.541 nan 8.310 nan 0.000 0.516 41 P HA -0.015 nan 4.420 nan 0.000 0.222 41 P C 1.120 178.453 177.300 0.056 0.000 1.147 41 P CA 0.898 64.050 63.100 0.087 0.000 0.790 41 P CB 0.110 31.858 31.700 0.080 0.000 0.780 42 R N -0.639 119.900 120.500 0.066 0.000 2.075 42 R HA -0.055 4.286 4.340 0.003 0.000 0.232 42 R C 2.027 178.355 176.300 0.047 0.000 1.126 42 R CA 1.212 57.340 56.100 0.046 0.000 0.963 42 R CB -1.157 29.168 30.300 0.041 0.000 0.858 42 R HN 0.125 nan 8.270 nan 0.000 0.435 43 V N 1.357 121.308 119.914 0.061 0.000 2.307 43 V HA -0.249 3.872 4.120 0.003 0.000 0.245 43 V C 2.395 178.527 176.094 0.064 0.000 1.045 43 V CA 1.722 64.060 62.300 0.064 0.000 1.024 43 V CB -0.397 31.474 31.823 0.080 0.000 0.651 43 V HN 0.306 nan 8.190 nan 0.000 0.449 44 M N -0.687 118.950 119.600 0.062 0.000 2.108 44 M HA -0.279 4.203 4.480 0.003 0.000 0.261 44 M C 2.361 178.681 176.300 0.033 0.000 1.066 44 M CA 1.966 57.292 55.300 0.044 0.000 1.107 44 M CB -0.484 32.122 32.600 0.010 0.000 1.356 44 M HN 0.346 nan 8.290 nan 0.000 0.406 45 Q N -0.390 119.425 119.800 0.025 0.000 2.311 45 Q HA -0.025 4.317 4.340 0.003 0.000 0.203 45 Q C 1.883 177.901 176.000 0.030 0.000 0.954 45 Q CA 1.043 56.858 55.803 0.020 0.000 0.885 45 Q CB 0.133 28.878 28.738 0.012 0.000 0.963 45 Q HN 0.534 nan 8.270 nan 0.000 0.471 46 A N -0.065 122.779 122.820 0.040 0.000 2.021 46 A HA -0.116 4.206 4.320 0.003 0.000 0.216 46 A C 1.777 179.407 177.584 0.078 0.000 1.163 46 A CA 0.689 52.755 52.037 0.048 0.000 0.676 46 A CB -0.152 18.873 19.000 0.042 0.000 0.818 46 A HN 0.371 nan 8.150 nan 0.000 0.453 47 Q N -0.588 119.266 119.800 0.089 0.000 2.187 47 Q HA -0.018 4.324 4.340 0.003 0.000 0.199 47 Q C 1.305 177.380 176.000 0.124 0.000 0.957 47 Q CA 0.946 56.838 55.803 0.148 0.000 0.857 47 Q CB -0.157 28.660 28.738 0.132 0.000 0.929 47 Q HN 0.559 nan 8.270 nan 0.000 0.453 48 G N 0.771 109.605 108.800 0.056 0.000 3.882 48 G HA2 0.196 4.158 3.960 0.003 0.000 0.283 48 G HA3 0.196 4.158 3.960 0.003 0.000 0.283 48 G C -0.310 174.590 174.900 0.001 0.000 1.283 48 G CA 0.040 45.146 45.100 0.010 0.000 1.402 48 G HN 0.273 nan 8.290 nan 0.000 0.618 49 S N -1.330 114.379 115.700 0.016 0.000 2.758 49 S HA 0.321 4.793 4.470 0.003 0.000 0.292 49 S C 0.940 175.538 174.600 -0.003 0.000 1.131 49 S CA -0.662 57.546 58.200 0.014 0.000 0.997 49 S CB 1.701 64.923 63.200 0.036 0.000 1.111 49 S HN 0.161 nan 8.310 nan 0.000 0.552 50 Q N -0.680 119.120 119.800 -0.000 0.000 2.482 50 Q HA 0.221 4.563 4.340 0.003 0.000 0.209 50 Q C 1.174 177.183 176.000 0.015 0.000 0.961 50 Q CA 0.270 56.070 55.803 -0.005 0.000 0.945 50 Q CB -0.559 28.174 28.738 -0.009 0.000 1.012 50 Q HN 0.723 nan 8.270 nan 0.000 0.515 51 L N -0.703 120.545 121.223 0.043 0.000 2.551 51 L HA -0.076 4.265 4.340 0.003 0.000 0.228 51 L C 2.278 179.222 176.870 0.124 0.000 1.153 51 L CA 0.808 55.697 54.840 0.081 0.000 0.851 51 L CB -0.114 42.004 42.059 0.099 0.000 0.959 51 L HN 0.197 nan 8.230 nan 0.000 0.451 52 T N -0.768 113.819 114.554 0.056 0.000 2.995 52 T HA -0.082 4.270 4.350 0.003 0.000 0.269 52 T C 1.649 176.369 174.700 0.033 0.000 1.091 52 T CA 1.113 63.214 62.100 0.001 0.000 1.128 52 T CB -0.093 68.575 68.868 -0.335 0.000 0.891 52 T HN 0.315 nan 8.240 nan 0.000 0.492 53 N N 0.886 119.601 118.700 0.025 0.000 2.409 53 N HA 0.038 4.780 4.740 0.003 0.000 0.179 53 N C 0.660 176.211 175.510 0.069 0.000 1.032 53 N CA 0.450 53.517 53.050 0.029 0.000 0.898 53 N CB -0.112 38.380 38.487 0.009 0.000 0.971 53 N HN 0.332 nan 8.380 nan 0.000 0.441 54 K N 0.823 121.277 120.400 0.090 0.000 2.339 54 K HA 0.105 4.427 4.320 0.003 0.000 0.286 54 K C -1.170 175.530 176.600 0.166 0.000 1.050 54 K CA -0.174 56.177 56.287 0.107 0.000 0.956 54 K CB -0.109 32.438 32.500 0.080 0.000 0.990 54 K HN -0.043 nan 8.250 nan 0.000 0.475 55 F N 4.254 124.202 119.950 -0.003 0.000 2.308 55 F HA 0.546 5.074 4.527 0.002 0.000 0.370 55 F C -0.822 174.984 175.800 0.010 0.000 1.100 55 F CA -0.616 57.375 58.000 -0.015 0.000 1.108 55 F CB 0.643 39.605 39.000 -0.063 0.000 1.293 55 F HN 0.583 nan 8.300 nan 0.000 0.478 56 A N 5.935 128.529 122.820 -0.375 0.000 2.285 56 A HA 0.394 4.715 4.320 0.003 0.000 0.310 56 A C -0.801 176.473 177.584 -0.517 0.000 1.266 56 A CA -0.546 51.263 52.037 -0.380 0.000 0.832 56 A CB 0.653 19.550 19.000 -0.171 0.000 1.163 56 A HN 0.776 nan 8.150 nan 0.000 0.499 57 E N 2.299 122.161 120.200 -0.565 0.000 2.133 57 E HA 0.559 4.910 4.350 0.003 0.000 0.274 57 E C 0.611 177.012 176.600 -0.332 0.000 0.930 57 E CA 0.575 56.655 56.400 -0.534 0.000 0.770 57 E CB 1.180 30.639 29.700 -0.402 0.000 1.104 57 E HN 1.303 nan 8.360 nan 0.000 0.403 58 G N 3.171 111.577 108.800 -0.658 0.000 2.358 58 G HA2 -0.190 3.771 3.960 0.003 0.000 0.198 58 G HA3 -0.190 3.771 3.960 0.003 0.000 0.198 58 G C -1.653 173.021 174.900 -0.376 0.000 1.220 58 G CA -0.711 44.214 45.100 -0.293 0.000 1.187 58 G HN 0.465 nan 8.290 nan 0.000 0.544 59 Y N 0.907 121.163 120.300 -0.074 0.000 2.536 59 Y HA 0.605 5.157 4.550 0.003 0.000 0.347 59 Y C -2.047 173.803 175.900 -0.083 0.000 1.000 59 Y CA -1.802 56.261 58.100 -0.061 0.000 1.051 59 Y CB 2.398 40.850 38.460 -0.014 0.000 1.259 59 Y HN 0.360 nan 8.280 nan 0.000 0.468 60 P HA 0.104 nan 4.420 nan 0.000 0.264 60 P C 0.658 177.960 177.300 0.004 0.000 1.193 60 P CA 1.757 64.864 63.100 0.010 0.000 0.763 60 P CB 0.503 32.207 31.700 0.007 0.000 0.810 61 G N 3.002 111.786 108.800 -0.028 0.000 2.268 61 G HA2 -0.253 3.709 3.960 0.003 0.000 0.240 61 G HA3 -0.253 3.709 3.960 0.003 0.000 0.240 61 G C 0.101 174.970 174.900 -0.052 0.000 1.010 61 G CA 0.334 45.411 45.100 -0.039 0.000 0.618 61 G HN 0.650 nan 8.290 nan 0.000 0.516 62 K N 0.419 120.787 120.400 -0.053 0.000 3.253 62 K HA 0.550 4.872 4.320 0.003 0.000 0.174 62 K C 0.237 176.735 176.600 -0.170 0.000 1.071 62 K CA -0.942 55.286 56.287 -0.099 0.000 0.836 62 K CB 1.053 33.504 32.500 -0.082 0.000 0.922 62 K HN 0.177 nan 8.250 nan 0.000 0.565 63 R N 0.424 120.828 120.500 -0.161 0.000 2.543 63 R HA 0.195 4.536 4.340 0.003 0.000 0.268 63 R C 0.375 176.506 176.300 -0.282 0.000 1.067 63 R CA -0.418 55.565 56.100 -0.195 0.000 1.142 63 R CB 0.093 30.337 30.300 -0.093 0.000 1.110 63 R HN 0.317 nan 8.270 nan 0.000 0.549 64 Y N -0.162 120.002 120.300 -0.227 0.000 2.243 64 Y HA -0.026 4.525 4.550 0.002 0.000 0.293 64 Y C 0.455 176.080 175.900 -0.458 0.000 1.124 64 Y CA 1.088 58.930 58.100 -0.430 0.000 1.159 64 Y CB -0.034 37.968 38.460 -0.763 0.000 1.008 64 Y HN 0.419 nan 8.280 nan 0.000 0.527 65 Y N -0.287 120.089 120.300 0.126 0.000 2.420 65 Y HA 0.564 5.116 4.550 0.002 0.000 0.334 65 Y C 0.877 176.792 175.900 0.025 0.000 1.094 65 Y CA -1.595 56.551 58.100 0.076 0.000 1.126 65 Y CB 0.659 39.164 38.460 0.075 0.000 1.217 65 Y HN -0.093 nan 8.280 nan 0.000 0.462 66 G N -0.193 108.717 108.800 0.184 0.000 2.606 66 G HA2 0.393 4.355 3.960 0.003 0.000 0.252 66 G HA3 0.393 4.355 3.960 0.003 0.000 0.252 66 G C 0.796 175.747 174.900 0.085 0.000 1.206 66 G CA -0.096 45.060 45.100 0.093 0.000 0.861 66 G HN 1.357 nan 8.290 nan 0.000 0.561 67 G N -1.840 106.985 108.800 0.042 0.000 2.141 67 G HA2 -0.280 3.682 3.960 0.003 0.000 0.242 67 G HA3 -0.280 3.682 3.960 0.003 0.000 0.242 67 G C 0.783 175.705 174.900 0.038 0.000 0.982 67 G CA 0.482 45.609 45.100 0.046 0.000 0.662 67 G HN 1.016 nan 8.290 nan 0.000 0.527 68 C N 1.671 120.974 119.300 0.005 0.000 2.525 68 C HA 0.316 4.777 4.460 0.003 0.000 0.313 68 C C 2.143 177.095 174.990 -0.064 0.000 1.311 68 C CA 0.398 59.409 59.018 -0.012 0.000 1.725 68 C CB -1.092 26.636 27.740 -0.021 0.000 1.926 68 C HN 0.763 nan 8.230 nan 0.000 0.595 69 E N -0.271 119.839 120.200 -0.150 0.000 2.274 69 E HA -0.172 4.179 4.350 0.003 0.000 0.194 69 E C 0.776 177.144 176.600 -0.387 0.000 0.996 69 E CA 1.405 57.615 56.400 -0.316 0.000 0.840 69 E CB -0.197 29.216 29.700 -0.478 0.000 0.772 69 E HN 0.703 nan 8.360 nan 0.000 0.491 70 Y N 0.808 121.105 120.300 -0.005 0.000 2.522 70 Y HA 0.057 4.609 4.550 0.003 0.000 0.277 70 Y C 2.523 178.417 175.900 -0.010 0.000 1.104 70 Y CA 0.474 58.571 58.100 -0.006 0.000 1.260 70 Y CB 0.154 38.613 38.460 -0.001 0.000 1.151 70 Y HN 0.021 nan 8.280 nan 0.000 0.539 71 V N -2.392 117.594 119.914 0.120 0.000 2.809 71 V HA -0.123 3.999 4.120 0.003 0.000 0.256 71 V C 1.344 177.445 176.094 0.012 0.000 1.080 71 V CA 1.765 64.098 62.300 0.056 0.000 1.102 71 V CB -0.397 31.445 31.823 0.031 0.000 0.705 71 V HN 0.125 nan 8.190 nan 0.000 0.475 72 D N 1.290 121.688 120.400 -0.004 0.000 2.144 72 D HA -0.059 4.582 4.640 0.003 0.000 0.199 72 D C 2.011 178.305 176.300 -0.009 0.000 0.984 72 D CA 1.761 55.748 54.000 -0.022 0.000 0.834 72 D CB -0.215 40.562 40.800 -0.039 0.000 0.955 72 D HN 0.544 nan 8.370 nan 0.000 0.465 73 I N 0.105 120.681 120.570 0.011 0.000 2.353 73 I HA -0.184 3.987 4.170 0.003 0.000 0.248 73 I C 2.309 178.435 176.117 0.016 0.000 1.119 73 I CA 0.446 61.757 61.300 0.019 0.000 1.417 73 I CB -0.224 37.806 38.000 0.051 0.000 1.078 73 I HN -0.121 nan 8.210 nan 0.000 0.421 74 V N 0.770 120.698 119.914 0.023 0.000 2.295 74 V HA -0.300 3.822 4.120 0.003 0.000 0.246 74 V C 2.484 178.574 176.094 -0.007 0.000 1.049 74 V CA 2.175 64.482 62.300 0.012 0.000 1.024 74 V CB -0.703 31.131 31.823 0.020 0.000 0.648 74 V HN 0.474 nan 8.190 nan 0.000 0.447 75 E N -0.357 119.832 120.200 -0.017 0.000 2.107 75 E HA -0.262 4.089 4.350 0.003 0.000 0.191 75 E C 2.268 178.849 176.600 -0.031 0.000 0.982 75 E CA 0.961 57.341 56.400 -0.034 0.000 0.809 75 E CB 0.022 29.692 29.700 -0.051 0.000 0.756 75 E HN 0.537 nan 8.360 nan 0.000 0.459 76 Q N 0.584 120.370 119.800 -0.023 0.000 2.124 76 Q HA -0.101 4.241 4.340 0.003 0.000 0.202 76 Q C 2.044 178.028 176.000 -0.027 0.000 0.977 76 Q CA 1.160 56.948 55.803 -0.026 0.000 0.850 76 Q CB -0.130 28.596 28.738 -0.020 0.000 0.901 76 Q HN 0.340 nan 8.270 nan 0.000 0.429 77 L N -0.622 120.588 121.223 -0.020 0.000 2.046 77 L HA -0.161 4.180 4.340 0.003 0.000 0.208 77 L C 2.283 179.138 176.870 -0.026 0.000 1.077 77 L CA 1.150 55.978 54.840 -0.020 0.000 0.747 77 L CB -0.632 41.420 42.059 -0.013 0.000 0.896 77 L HN 0.273 nan 8.230 nan 0.000 0.432 78 A N -0.101 122.703 122.820 -0.027 0.000 1.969 78 A HA -0.125 4.196 4.320 0.003 0.000 0.218 78 A C 2.179 179.742 177.584 -0.036 0.000 1.169 78 A CA 1.311 53.331 52.037 -0.029 0.000 0.635 78 A CB -0.525 18.457 19.000 -0.031 0.000 0.810 78 A HN 0.363 nan 8.150 nan 0.000 0.445 79 I N -0.316 120.226 120.570 -0.047 0.000 2.193 79 I HA -0.172 3.999 4.170 0.003 0.000 0.240 79 I C 1.790 177.873 176.117 -0.058 0.000 1.084 79 I CA 1.369 62.628 61.300 -0.068 0.000 1.365 79 I CB -0.400 37.550 38.000 -0.083 0.000 1.064 79 I HN 0.164 nan 8.210 nan 0.000 0.410 80 D N 0.741 121.113 120.400 -0.047 0.000 2.144 80 D HA -0.134 4.507 4.640 0.003 0.000 0.199 80 D C 2.323 178.602 176.300 -0.035 0.000 0.984 80 D CA 1.128 55.103 54.000 -0.041 0.000 0.834 80 D CB -0.159 40.620 40.800 -0.035 0.000 0.955 80 D HN 0.212 nan 8.370 nan 0.000 0.465 81 R N 0.239 120.719 120.500 -0.034 0.000 2.119 81 R HA 0.143 4.485 4.340 0.003 0.000 0.222 81 R C 2.161 178.446 176.300 -0.024 0.000 1.088 81 R CA 0.950 57.026 56.100 -0.040 0.000 0.984 81 R CB -0.085 30.187 30.300 -0.046 0.000 0.884 81 R HN 0.092 nan 8.270 nan 0.000 0.447 82 A N 1.414 124.240 122.820 0.011 0.000 1.930 82 A HA -0.136 4.185 4.320 0.003 0.000 0.217 82 A C 1.794 179.451 177.584 0.121 0.000 1.175 82 A CA 1.153 53.250 52.037 0.099 0.000 0.627 82 A CB -0.132 18.903 19.000 0.059 0.000 0.815 82 A HN 0.143 nan 8.150 nan 0.000 0.443 83 K N -0.618 119.799 120.400 0.030 0.000 2.025 83 K HA -0.150 4.172 4.320 0.003 0.000 0.207 83 K C 2.100 178.711 176.600 0.018 0.000 1.049 83 K CA 1.493 57.792 56.287 0.019 0.000 0.933 83 K CB -0.156 32.329 32.500 -0.025 0.000 0.714 83 K HN 0.651 nan 8.250 nan 0.000 0.438 84 E N 1.067 121.257 120.200 -0.016 0.000 2.150 84 E HA -0.141 4.210 4.350 0.003 0.000 0.193 84 E C 2.071 178.624 176.600 -0.079 0.000 0.985 84 E CA 0.460 56.836 56.400 -0.040 0.000 0.814 84 E CB 0.108 29.779 29.700 -0.049 0.000 0.752 84 E HN 0.180 nan 8.360 nan 0.000 0.466 85 L N -0.528 120.618 121.223 -0.129 0.000 2.072 85 L HA -0.077 4.264 4.340 0.003 0.000 0.205 85 L C 1.347 177.962 176.870 -0.425 0.000 1.079 85 L CA 1.069 55.713 54.840 -0.326 0.000 0.752 85 L CB 0.042 41.808 42.059 -0.489 0.000 0.906 85 L HN 0.128 nan 8.230 nan 0.000 0.436 86 F N -0.159 119.759 119.950 -0.053 0.000 2.695 86 F HA 0.358 4.886 4.527 0.003 0.000 0.303 86 F C 1.487 177.252 175.800 -0.058 0.000 1.091 86 F CA 0.361 58.327 58.000 -0.058 0.000 1.300 86 F CB 0.056 39.015 39.000 -0.069 0.000 1.071 86 F HN 0.102 nan 8.300 nan 0.000 0.578 87 G N 1.324 110.168 108.800 0.073 0.000 2.298 87 G HA2 -0.011 3.951 3.960 0.003 0.000 0.287 87 G HA3 -0.011 3.951 3.960 0.003 0.000 0.287 87 G C -0.036 174.888 174.900 0.040 0.000 1.075 87 G CA 0.058 45.178 45.100 0.034 0.000 0.960 87 G HN 0.677 nan 8.290 nan 0.000 0.502 88 A N -0.556 122.297 122.820 0.054 0.000 2.354 88 A HA 0.808 5.129 4.320 0.003 0.000 0.321 88 A C 0.582 178.180 177.584 0.024 0.000 1.125 88 A CA 0.176 52.241 52.037 0.047 0.000 0.799 88 A CB 1.073 20.109 19.000 0.060 0.000 1.293 88 A HN 0.663 nan 8.150 nan 0.000 0.452 89 D N -1.335 119.078 120.400 0.023 0.000 2.424 89 D HA 0.262 4.904 4.640 0.003 0.000 0.220 89 D C -0.572 175.669 176.300 -0.098 0.000 1.150 89 D CA 0.186 54.168 54.000 -0.030 0.000 0.831 89 D CB -0.022 40.770 40.800 -0.012 0.000 0.981 89 D HN 0.339 nan 8.370 nan 0.000 0.500 90 Y N 0.499 120.670 120.300 -0.215 0.000 2.482 90 Y HA 0.591 5.143 4.550 0.003 0.000 0.334 90 Y C -1.907 173.924 175.900 -0.115 0.000 1.091 90 Y CA -1.189 56.747 58.100 -0.274 0.000 1.027 90 Y CB 1.723 39.916 38.460 -0.444 0.000 1.306 90 Y HN 0.078 nan 8.280 nan 0.000 0.446 91 A N 4.972 127.364 122.820 -0.713 0.000 2.520 91 A HA 0.621 4.943 4.320 0.003 0.000 0.298 91 A C -1.983 175.258 177.584 -0.572 0.000 1.051 91 A CA -0.797 50.955 52.037 -0.475 0.000 0.690 91 A CB 1.652 20.523 19.000 -0.215 0.000 1.281 91 A HN 0.652 nan 8.150 nan 0.000 0.402 92 N N 1.715 120.222 118.700 -0.322 0.000 2.519 92 N HA 0.357 5.099 4.740 0.003 0.000 0.286 92 N C -0.264 175.200 175.510 -0.076 0.000 1.079 92 N CA -0.084 52.871 53.050 -0.157 0.000 0.878 92 N CB 2.044 40.508 38.487 -0.040 0.000 1.375 92 N HN 0.856 nan 8.380 nan 0.000 0.514 93 V N 1.053 120.924 119.914 -0.073 0.000 3.271 93 V HA 0.280 4.402 4.120 0.003 0.000 0.327 93 V C 1.215 177.256 176.094 -0.088 0.000 1.389 93 V CA 0.122 62.382 62.300 -0.067 0.000 1.156 93 V CB 0.210 31.996 31.823 -0.061 0.000 1.103 93 V HN 0.515 nan 8.190 nan 0.000 0.453 94 Q N 1.271 121.008 119.800 -0.105 0.000 2.339 94 Q HA 0.196 4.537 4.340 0.003 0.000 0.205 94 Q C -1.465 174.390 176.000 -0.242 0.000 0.925 94 Q CA -0.130 55.566 55.803 -0.179 0.000 0.898 94 Q CB -0.547 28.054 28.738 -0.228 0.000 1.013 94 Q HN 0.570 nan 8.270 nan 0.000 0.504 95 P HA -0.117 nan 4.420 nan 0.000 0.265 95 P C -0.191 177.023 177.300 -0.143 0.000 1.193 95 P CA 0.793 63.804 63.100 -0.149 0.000 0.765 95 P CB 0.488 32.191 31.700 0.005 0.000 0.823 96 H N -0.024 119.080 119.070 0.057 0.000 2.428 96 H HA 0.037 4.594 4.556 0.002 0.000 0.296 96 H C 1.113 176.487 175.328 0.076 0.000 1.062 96 H CA 1.073 57.150 56.048 0.048 0.000 1.350 96 H CB 0.232 30.019 29.762 0.041 0.000 1.403 96 H HN 0.419 nan 8.280 nan 0.000 0.533 97 S N -1.648 114.175 115.700 0.204 0.000 2.638 97 S HA 0.458 4.930 4.470 0.003 0.000 0.274 97 S C 1.259 175.970 174.600 0.185 0.000 1.157 97 S CA -0.139 58.180 58.200 0.199 0.000 0.826 97 S CB 1.599 64.921 63.200 0.203 0.000 1.139 97 S HN 0.244 nan 8.310 nan 0.000 0.474 98 G N 1.169 110.086 108.800 0.194 0.000 2.443 98 G HA2 -0.065 3.897 3.960 0.003 0.000 0.219 98 G HA3 -0.065 3.897 3.960 0.003 0.000 0.219 98 G C 1.259 176.311 174.900 0.255 0.000 1.131 98 G CA 1.150 46.354 45.100 0.174 0.000 0.775 98 G HN 0.654 nan 8.290 nan 0.000 0.547 99 S N 0.340 116.225 115.700 0.308 0.000 2.383 99 S HA -0.088 4.384 4.470 0.003 0.000 0.227 99 S C 2.351 177.206 174.600 0.425 0.000 1.026 99 S CA 1.268 59.719 58.200 0.419 0.000 0.981 99 S CB -0.138 63.302 63.200 0.399 0.000 0.818 99 S HN 0.326 nan 8.310 nan 0.000 0.472 100 Q N 1.106 121.078 119.800 0.286 0.000 2.172 100 Q HA 0.256 4.597 4.340 0.003 0.000 0.200 100 Q C 2.245 178.419 176.000 0.290 0.000 0.964 100 Q CA 1.124 57.085 55.803 0.264 0.000 0.855 100 Q CB -0.557 28.293 28.738 0.186 0.000 0.918 100 Q HN 0.548 nan 8.270 nan 0.000 0.444 101 A N 0.602 123.558 122.820 0.226 0.000 1.930 101 A HA -0.190 4.131 4.320 0.003 0.000 0.217 101 A C 1.672 179.357 177.584 0.169 0.000 1.175 101 A CA 1.673 53.813 52.037 0.171 0.000 0.627 101 A CB -0.420 18.657 19.000 0.128 0.000 0.815 101 A HN 0.321 nan 8.150 nan 0.000 0.443 102 N N -0.967 117.875 118.700 0.238 0.000 2.216 102 N HA -0.069 4.672 4.740 0.003 0.000 0.183 102 N C 1.313 176.849 175.510 0.043 0.000 1.017 102 N CA 1.227 54.345 53.050 0.113 0.000 0.861 102 N CB -0.624 38.062 38.487 0.331 0.000 0.986 102 N HN 0.506 nan 8.380 nan 0.000 0.428 103 F N 1.796 121.925 119.950 0.300 0.000 2.154 103 F HA -0.166 4.362 4.527 0.002 0.000 0.301 103 F C 2.061 177.949 175.800 0.146 0.000 1.087 103 F CA 1.342 59.565 58.000 0.372 0.000 1.274 103 F CB -0.397 38.671 39.000 0.113 0.000 1.009 103 F HN 0.051 nan 8.300 nan 0.000 0.485 104 A N -0.113 122.694 122.820 -0.022 0.000 1.902 104 A HA -0.122 4.200 4.320 0.003 0.000 0.217 104 A C 2.288 179.718 177.584 -0.257 0.000 1.181 104 A CA 1.996 53.947 52.037 -0.143 0.000 0.623 104 A CB -1.377 17.640 19.000 0.029 0.000 0.818 104 A HN 0.280 nan 8.150 nan 0.000 0.443 105 V N -1.312 118.389 119.914 -0.357 0.000 2.343 105 V HA -0.305 3.816 4.120 0.003 0.000 0.247 105 V C 2.346 178.094 176.094 -0.576 0.000 1.051 105 V CA 1.965 63.948 62.300 -0.527 0.000 1.036 105 V CB -1.293 30.041 31.823 -0.816 0.000 0.654 105 V HN 0.701 nan 8.190 nan 0.000 0.451 106 Y N 1.400 121.450 120.300 -0.416 0.000 2.242 106 Y HA -0.198 4.353 4.550 0.003 0.000 0.291 106 Y C 2.919 178.653 175.900 -0.276 0.000 1.137 106 Y CA 1.393 59.220 58.100 -0.455 0.000 1.181 106 Y CB -0.715 37.481 38.460 -0.440 0.000 0.989 106 Y HN 0.427 nan 8.280 nan 0.000 0.527 107 T N -2.729 111.725 114.554 -0.166 0.000 3.023 107 T HA 0.088 4.440 4.350 0.003 0.000 0.266 107 T C 1.881 176.495 174.700 -0.143 0.000 1.093 107 T CA 0.667 62.669 62.100 -0.164 0.000 1.129 107 T CB -0.226 68.407 68.868 -0.392 0.000 0.899 107 T HN 0.293 nan 8.240 nan 0.000 0.491 108 A N 1.227 123.930 122.820 -0.195 0.000 1.911 108 A HA 0.466 4.788 4.320 0.003 0.000 0.212 108 A C 2.144 179.596 177.584 -0.220 0.000 1.189 108 A CA 0.577 52.504 52.037 -0.185 0.000 0.639 108 A CB -0.332 18.551 19.000 -0.196 0.000 0.839 108 A HN 0.499 nan 8.150 nan 0.000 0.449 109 L N -1.301 119.737 121.223 -0.309 0.000 2.672 109 L HA 0.365 4.706 4.340 0.003 0.000 0.236 109 L C -0.222 176.500 176.870 -0.248 0.000 1.092 109 L CA -0.027 54.544 54.840 -0.449 0.000 0.887 109 L CB 0.255 41.760 42.059 -0.924 0.000 1.168 109 L HN 0.138 nan 8.230 nan 0.000 0.502 110 L N -0.161 120.980 121.223 -0.135 0.000 2.342 110 L HA 0.404 4.746 4.340 0.003 0.000 0.271 110 L C -0.089 176.872 176.870 0.152 0.000 1.008 110 L CA -0.633 54.211 54.840 0.006 0.000 0.818 110 L CB 2.027 44.028 42.059 -0.096 0.000 1.296 110 L HN -0.080 nan 8.230 nan 0.000 0.427 111 E N 2.222 122.524 120.200 0.171 0.000 2.313 111 E HA 0.273 4.625 4.350 0.003 0.000 0.272 111 E C -2.350 174.368 176.600 0.196 0.000 1.038 111 E CA -1.881 54.608 56.400 0.149 0.000 0.863 111 E CB 1.043 30.794 29.700 0.085 0.000 1.060 111 E HN 0.209 nan 8.360 nan 0.000 0.402 112 P HA 0.063 nan 4.420 nan 0.000 0.264 112 P C 0.431 177.673 177.300 -0.098 0.000 1.229 112 P CA 0.665 63.648 63.100 -0.194 0.000 0.780 112 P CB 0.139 31.738 31.700 -0.168 0.000 0.808 113 G N 2.164 110.915 108.800 -0.082 0.000 2.175 113 G HA2 -0.148 3.814 3.960 0.003 0.000 0.182 113 G HA3 -0.148 3.814 3.960 0.003 0.000 0.182 113 G C -0.215 174.736 174.900 0.085 0.000 1.003 113 G CA -0.603 44.498 45.100 0.001 0.000 0.666 113 G HN 0.414 nan 8.290 nan 0.000 0.506 114 D N 1.494 122.002 120.400 0.180 0.000 2.341 114 D HA 0.483 5.125 4.640 0.003 0.000 0.245 114 D C 0.721 177.101 176.300 0.134 0.000 1.106 114 D CA 0.531 54.625 54.000 0.156 0.000 0.905 114 D CB 0.922 41.825 40.800 0.170 0.000 1.202 114 D HN 0.060 nan 8.370 nan 0.000 0.426 115 T N 1.114 115.723 114.554 0.092 0.000 2.779 115 T HA 0.326 4.678 4.350 0.003 0.000 0.296 115 T C 0.029 174.764 174.700 0.058 0.000 0.938 115 T CA -0.436 61.705 62.100 0.069 0.000 1.119 115 T CB 0.417 69.330 68.868 0.076 0.000 0.891 115 T HN -0.014 nan 8.240 nan 0.000 0.526 116 V N 4.988 124.925 119.914 0.038 0.000 2.444 116 V HA 0.317 4.439 4.120 0.003 0.000 0.294 116 V C -0.123 176.003 176.094 0.053 0.000 1.022 116 V CA -0.902 61.418 62.300 0.034 0.000 0.850 116 V CB 1.697 33.505 31.823 -0.026 0.000 0.992 116 V HN 0.700 nan 8.190 nan 0.000 0.426 117 L N 5.668 126.948 121.223 0.095 0.000 2.387 117 L HA 0.653 4.994 4.340 0.003 0.000 0.267 117 L C 0.795 177.833 176.870 0.281 0.000 1.197 117 L CA 0.608 55.539 54.840 0.153 0.000 1.070 117 L CB -0.195 41.940 42.059 0.126 0.000 1.349 117 L HN 0.735 nan 8.230 nan 0.000 0.422 118 G N 2.910 111.841 108.800 0.218 0.000 2.488 118 G HA2 0.376 4.337 3.960 0.003 0.000 0.318 118 G HA3 0.376 4.337 3.960 0.003 0.000 0.318 118 G C -0.439 174.472 174.900 0.019 0.000 1.188 118 G CA -0.834 44.397 45.100 0.219 0.000 0.944 118 G HN 0.450 nan 8.290 nan 0.000 0.495 119 M N 0.762 120.274 119.600 -0.147 0.000 2.238 119 M HA 0.092 4.573 4.480 0.003 0.000 0.347 119 M C 0.440 176.544 176.300 -0.326 0.000 1.173 119 M CA -0.525 54.404 55.300 -0.619 0.000 1.147 119 M CB 0.423 32.812 32.600 -0.351 0.000 1.547 119 M HN 0.548 nan 8.290 nan 0.000 0.455 120 N N 3.171 121.651 118.700 -0.367 0.000 2.440 120 N HA -0.035 4.707 4.740 0.003 0.000 0.265 120 N C 0.377 175.820 175.510 -0.111 0.000 1.239 120 N CA 0.110 53.062 53.050 -0.164 0.000 0.909 120 N CB 0.620 39.051 38.487 -0.093 0.000 1.066 120 N HN 0.720 nan 8.380 nan 0.000 0.474 121 L N 4.818 125.990 121.223 -0.085 0.000 2.093 121 L HA 0.013 4.355 4.340 0.003 0.000 0.208 121 L C 1.964 178.761 176.870 -0.121 0.000 1.085 121 L CA 1.901 56.685 54.840 -0.093 0.000 0.755 121 L CB -0.582 41.431 42.059 -0.077 0.000 0.904 121 L HN 0.728 nan 8.230 nan 0.000 0.435 122 A N -1.959 120.790 122.820 -0.117 0.000 2.015 122 A HA -0.141 4.181 4.320 0.003 0.000 0.219 122 A C 0.985 178.353 177.584 -0.360 0.000 1.163 122 A CA 1.070 52.977 52.037 -0.215 0.000 0.646 122 A CB -0.605 18.287 19.000 -0.180 0.000 0.806 122 A HN 0.600 nan 8.150 nan 0.000 0.448 123 H N -1.372 117.636 119.070 -0.103 0.000 2.328 123 H HA 0.374 4.932 4.556 0.002 0.000 0.230 123 H C 1.181 176.420 175.328 -0.148 0.000 1.481 123 H CA 0.284 56.283 56.048 -0.082 0.000 1.306 123 H CB 0.019 29.746 29.762 -0.058 0.000 1.531 123 H HN 0.534 nan 8.280 nan 0.000 0.533 124 G N 1.691 110.430 108.800 -0.101 0.000 2.179 124 G HA2 -0.260 3.702 3.960 0.003 0.000 0.260 124 G HA3 -0.260 3.702 3.960 0.003 0.000 0.260 124 G C 0.827 175.593 174.900 -0.223 0.000 0.977 124 G CA -0.048 44.933 45.100 -0.199 0.000 0.641 124 G HN 0.767 nan 8.290 nan 0.000 0.533 125 G N -0.565 108.132 108.800 -0.171 0.000 2.483 125 G HA2 0.456 4.418 3.960 0.003 0.000 0.248 125 G HA3 0.456 4.418 3.960 0.003 0.000 0.248 125 G C 0.018 174.845 174.900 -0.121 0.000 1.248 125 G CA 0.148 45.163 45.100 -0.142 0.000 0.838 125 G HN 0.486 nan 8.290 nan 0.000 0.566 126 H N 1.389 120.314 119.070 -0.242 0.000 2.547 126 H HA 0.164 4.721 4.556 0.002 0.000 0.362 126 H C 1.281 176.575 175.328 -0.057 0.000 1.181 126 H CA -0.434 55.479 56.048 -0.225 0.000 1.376 126 H CB 1.268 30.703 29.762 -0.545 0.000 1.488 126 H HN 0.295 nan 8.280 nan 0.000 0.583 127 L N 1.755 122.744 121.223 -0.389 0.000 2.017 127 L HA -0.172 4.169 4.340 0.003 0.000 0.208 127 L C 2.559 179.456 176.870 0.045 0.000 1.073 127 L CA 1.828 56.576 54.840 -0.154 0.000 0.745 127 L CB -0.575 41.358 42.059 -0.210 0.000 0.894 127 L HN 0.696 nan 8.230 nan 0.000 0.432 128 T N -4.955 109.800 114.554 0.335 0.000 3.160 128 T HA -0.115 4.236 4.350 0.003 0.000 0.257 128 T C 1.322 176.240 174.700 0.363 0.000 1.147 128 T CA 0.636 62.909 62.100 0.289 0.000 1.064 128 T CB -0.497 68.677 68.868 0.510 0.000 0.949 128 T HN 0.444 nan 8.240 nan 0.000 0.526 129 H N 1.112 120.311 119.070 0.214 0.000 2.529 129 H HA 0.416 4.973 4.556 0.003 0.000 0.277 129 H C 0.878 176.233 175.328 0.044 0.000 1.004 129 H CA -0.099 56.064 56.048 0.192 0.000 1.167 129 H CB 0.249 30.138 29.762 0.211 0.000 1.445 129 H HN 0.599 nan 8.280 nan 0.000 0.554 130 G N 1.075 109.907 108.800 0.053 0.000 2.673 130 G HA2 -0.087 3.875 3.960 0.003 0.000 0.566 130 G HA3 -0.087 3.875 3.960 0.003 0.000 0.566 130 G C -1.025 173.855 174.900 -0.033 0.000 1.170 130 G CA -0.304 44.779 45.100 -0.030 0.000 1.242 130 G HN 0.209 nan 8.290 nan 0.000 0.568 131 S N 3.166 118.828 115.700 -0.063 0.000 2.548 131 S HA 0.839 5.310 4.470 0.003 0.000 0.276 131 S C -1.106 173.467 174.600 -0.045 0.000 1.129 131 S CA -0.841 57.328 58.200 -0.053 0.000 0.931 131 S CB 2.160 65.325 63.200 -0.058 0.000 1.068 131 S HN 0.230 nan 8.310 nan 0.000 0.480 132 P HA -0.081 nan 4.420 nan 0.000 0.218 132 P C 1.429 178.727 177.300 -0.003 0.000 1.148 132 P CA 1.348 64.440 63.100 -0.013 0.000 0.822 132 P CB -0.275 31.421 31.700 -0.007 0.000 0.784 133 V N -4.033 115.880 119.914 -0.002 0.000 3.235 133 V HA 0.139 4.260 4.120 0.003 0.000 0.259 133 V C 1.182 177.292 176.094 0.027 0.000 1.133 133 V CA 0.216 62.525 62.300 0.015 0.000 1.128 133 V CB -1.149 30.685 31.823 0.018 0.000 0.757 133 V HN 0.026 nan 8.190 nan 0.000 0.469 134 N N 0.497 119.195 118.700 -0.003 0.000 2.476 134 N HA 0.224 4.966 4.740 0.003 0.000 0.275 134 N C 0.963 176.470 175.510 -0.005 0.000 1.190 134 N CA 0.030 53.074 53.050 -0.011 0.000 0.977 134 N CB 1.720 40.133 38.487 -0.124 0.000 1.200 134 N HN 0.312 nan 8.380 nan 0.000 0.515 135 F N 0.817 120.813 119.950 0.077 0.000 2.269 135 F HA -0.078 4.450 4.527 0.002 0.000 0.301 135 F C 2.330 178.192 175.800 0.103 0.000 1.082 135 F CA 0.842 58.897 58.000 0.092 0.000 1.360 135 F CB -0.770 38.313 39.000 0.138 0.000 1.041 135 F HN 0.363 nan 8.300 nan 0.000 0.512 136 S N 0.392 115.738 115.700 -0.589 0.000 2.382 136 S HA -0.010 4.462 4.470 0.003 0.000 0.228 136 S C 2.182 176.709 174.600 -0.122 0.000 1.027 136 S CA 0.871 58.813 58.200 -0.431 0.000 0.991 136 S CB -1.410 61.389 63.200 -0.668 0.000 0.823 136 S HN 0.526 nan 8.310 nan 0.000 0.469 137 G N 1.031 109.766 108.800 -0.109 0.000 2.603 137 G HA2 0.121 4.083 3.960 0.003 0.000 0.214 137 G HA3 0.121 4.083 3.960 0.003 0.000 0.214 137 G C 1.502 176.393 174.900 -0.014 0.000 1.140 137 G CA 0.002 45.076 45.100 -0.044 0.000 0.800 137 G HN 0.505 nan 8.290 nan 0.000 0.533 138 K N -0.261 120.137 120.400 -0.004 0.000 2.116 138 K HA 0.209 4.530 4.320 0.003 0.000 0.203 138 K C 2.234 178.808 176.600 -0.043 0.000 1.052 138 K CA 0.490 56.777 56.287 -0.001 0.000 0.952 138 K CB -0.087 32.433 32.500 0.034 0.000 0.729 138 K HN 0.236 nan 8.250 nan 0.000 0.446 139 L N -0.561 120.608 121.223 -0.091 0.000 2.249 139 L HA 0.039 4.381 4.340 0.003 0.000 0.207 139 L C 0.221 176.805 176.870 -0.475 0.000 1.090 139 L CA 0.348 54.997 54.840 -0.319 0.000 0.802 139 L CB 0.116 41.890 42.059 -0.476 0.000 0.947 139 L HN 0.035 nan 8.230 nan 0.000 0.453 140 Y N -0.924 119.345 120.300 -0.052 0.000 2.468 140 Y HA 0.295 4.846 4.550 0.003 0.000 0.342 140 Y C 0.127 175.989 175.900 -0.064 0.000 1.021 140 Y CA -1.533 56.526 58.100 -0.069 0.000 1.079 140 Y CB 0.742 39.122 38.460 -0.133 0.000 1.226 140 Y HN -0.152 nan 8.280 nan 0.000 0.460 141 N N 2.572 121.339 118.700 0.111 0.000 2.452 141 N HA 0.172 4.913 4.740 0.003 0.000 0.266 141 N C -1.401 174.128 175.510 0.031 0.000 1.175 141 N CA 0.074 53.154 53.050 0.050 0.000 0.945 141 N CB 0.239 38.752 38.487 0.043 0.000 1.063 141 N HN 0.427 nan 8.380 nan 0.000 0.472 142 I N 4.396 124.966 120.570 0.001 0.000 2.339 142 I HA 0.258 4.430 4.170 0.003 0.000 0.290 142 I C -0.443 175.646 176.117 -0.046 0.000 0.994 142 I CA -0.882 60.407 61.300 -0.017 0.000 1.191 142 I CB 1.119 39.105 38.000 -0.023 0.000 1.343 142 I HN 0.198 nan 8.210 nan 0.000 0.458 143 V N 8.895 128.771 119.914 -0.064 0.000 2.334 143 V HA 0.364 4.485 4.120 0.003 0.000 0.281 143 V C -2.146 173.933 176.094 -0.025 0.000 1.016 143 V CA -1.501 60.725 62.300 -0.123 0.000 0.832 143 V CB 1.664 33.287 31.823 -0.334 0.000 0.999 143 V HN 0.575 nan 8.190 nan 0.000 0.439 144 P HA 0.371 nan 4.420 nan 0.000 0.284 144 P C -1.461 175.873 177.300 0.057 0.000 1.253 144 P CA -0.367 62.726 63.100 -0.012 0.000 0.800 144 P CB 0.796 32.469 31.700 -0.044 0.000 0.961 145 Y N -0.404 119.895 120.300 -0.001 0.000 2.429 145 Y HA 0.809 5.361 4.550 0.002 0.000 0.342 145 Y C 0.052 175.938 175.900 -0.024 0.000 1.004 145 Y CA -1.306 56.789 58.100 -0.008 0.000 1.075 145 Y CB 1.110 39.568 38.460 -0.004 0.000 1.214 145 Y HN 0.494 nan 8.280 nan 0.000 0.455 146 G N 2.826 111.656 108.800 0.050 0.000 2.417 146 G HA2 0.565 4.526 3.960 0.003 0.000 0.334 146 G HA3 0.565 4.526 3.960 0.003 0.000 0.334 146 G C -0.801 174.082 174.900 -0.027 0.000 1.150 146 G CA -1.086 43.974 45.100 -0.066 0.000 0.923 146 G HN 0.882 nan 8.290 nan 0.000 0.485 147 I N -0.949 119.560 120.570 -0.101 0.000 2.970 147 I HA 0.425 4.596 4.170 0.003 0.000 0.310 147 I C 0.356 176.433 176.117 -0.066 0.000 1.010 147 I CA -1.127 60.129 61.300 -0.073 0.000 1.228 147 I CB 0.567 38.510 38.000 -0.096 0.000 1.433 147 I HN 0.256 nan 8.210 nan 0.000 0.573 148 D N 0.736 121.123 120.400 -0.023 0.000 2.414 148 D HA 0.315 4.957 4.640 0.003 0.000 0.251 148 D C 1.124 177.431 176.300 0.012 0.000 1.252 148 D CA 0.360 54.359 54.000 -0.000 0.000 0.999 148 D CB 1.525 42.346 40.800 0.035 0.000 1.093 148 D HN 0.707 nan 8.370 nan 0.000 0.515 149 A N -0.054 122.776 122.820 0.016 0.000 1.908 149 A HA -0.188 4.133 4.320 0.003 0.000 0.218 149 A C 2.021 179.627 177.584 0.036 0.000 1.181 149 A CA 2.813 54.857 52.037 0.012 0.000 0.627 149 A CB -1.023 17.982 19.000 0.009 0.000 0.818 149 A HN 0.711 nan 8.150 nan 0.000 0.445 150 T N -4.587 110.020 114.554 0.089 0.000 2.942 150 T HA 0.356 4.708 4.350 0.003 0.000 0.265 150 T C 1.505 176.286 174.700 0.136 0.000 1.062 150 T CA 1.554 63.731 62.100 0.128 0.000 1.139 150 T CB 0.055 69.072 68.868 0.249 0.000 0.883 150 T HN 1.596 nan 8.240 nan 0.000 0.468 151 G N 0.185 109.078 108.800 0.155 0.000 2.421 151 G HA2 -0.104 3.857 3.960 0.003 0.000 0.188 151 G HA3 -0.104 3.857 3.960 0.003 0.000 0.188 151 G C -0.128 174.717 174.900 -0.093 0.000 1.001 151 G CA -0.303 44.901 45.100 0.173 0.000 0.693 151 G HN 0.706 nan 8.290 nan 0.000 0.479 152 H N 0.516 119.603 119.070 0.027 0.000 2.690 152 H HA 0.573 5.131 4.556 0.003 0.000 0.365 152 H C 1.081 176.348 175.328 -0.102 0.000 1.142 152 H CA 0.179 56.211 56.048 -0.027 0.000 1.417 152 H CB 0.739 30.508 29.762 0.012 0.000 1.446 152 H HN 0.274 nan 8.280 nan 0.000 0.599 153 I N 1.612 122.125 120.570 -0.094 0.000 2.556 153 I HA -0.048 4.123 4.170 0.003 0.000 0.284 153 I C 0.552 176.412 176.117 -0.429 0.000 1.114 153 I CA 0.114 61.236 61.300 -0.298 0.000 1.418 153 I CB 0.281 37.996 38.000 -0.476 0.000 1.394 153 I HN 0.544 nan 8.210 nan 0.000 0.552 154 D N 6.151 126.409 120.400 -0.237 0.000 2.352 154 D HA 0.043 4.685 4.640 0.003 0.000 0.245 154 D C 0.517 176.705 176.300 -0.186 0.000 1.224 154 D CA 0.060 53.974 54.000 -0.143 0.000 0.879 154 D CB 0.571 41.348 40.800 -0.038 0.000 1.057 154 D HN 0.388 nan 8.370 nan 0.000 0.491 155 Y N 2.109 122.405 120.300 -0.008 0.000 2.373 155 Y HA -0.060 4.492 4.550 0.002 0.000 0.293 155 Y C 2.376 178.257 175.900 -0.031 0.000 1.129 155 Y CA 0.780 58.862 58.100 -0.031 0.000 1.226 155 Y CB 0.015 38.455 38.460 -0.034 0.000 1.000 155 Y HN 0.543 nan 8.280 nan 0.000 0.549 156 A N -0.205 122.684 122.820 0.116 0.000 1.968 156 A HA -0.183 4.139 4.320 0.003 0.000 0.217 156 A C 1.744 179.348 177.584 0.033 0.000 1.169 156 A CA 1.809 53.884 52.037 0.063 0.000 0.638 156 A CB -0.585 18.446 19.000 0.051 0.000 0.812 156 A HN 0.410 nan 8.150 nan 0.000 0.446 157 D N -0.774 119.638 120.400 0.020 0.000 2.183 157 D HA -0.085 4.557 4.640 0.003 0.000 0.203 157 D C 1.660 177.959 176.300 -0.002 0.000 0.969 157 D CA 0.763 54.774 54.000 0.018 0.000 0.842 157 D CB -0.100 40.717 40.800 0.027 0.000 0.957 157 D HN 0.259 nan 8.370 nan 0.000 0.484 158 L N 0.464 121.652 121.223 -0.058 0.000 2.179 158 L HA 0.074 4.416 4.340 0.003 0.000 0.208 158 L C 2.013 178.844 176.870 -0.066 0.000 1.096 158 L CA 1.403 56.153 54.840 -0.150 0.000 0.779 158 L CB -0.317 41.580 42.059 -0.269 0.000 0.922 158 L HN 0.012 nan 8.230 nan 0.000 0.443 159 E N -0.428 119.764 120.200 -0.013 0.000 2.152 159 E HA -0.161 4.191 4.350 0.003 0.000 0.192 159 E C 0.933 177.540 176.600 0.011 0.000 0.983 159 E CA 0.379 56.782 56.400 0.005 0.000 0.818 159 E CB 0.170 29.881 29.700 0.019 0.000 0.758 159 E HN 0.311 nan 8.360 nan 0.000 0.467 160 K N -0.008 120.403 120.400 0.018 0.000 2.120 160 K HA -0.033 4.288 4.320 0.003 0.000 0.245 160 K C 0.144 176.778 176.600 0.056 0.000 1.024 160 K CA -0.029 56.276 56.287 0.031 0.000 0.906 160 K CB 0.630 33.150 32.500 0.034 0.000 1.051 160 K HN -0.005 nan 8.250 nan 0.000 0.491 161 Q N -1.668 118.185 119.800 0.087 0.000 2.253 161 Q HA -0.285 4.057 4.340 0.003 0.000 0.186 161 Q C 0.766 176.882 176.000 0.194 0.000 0.624 161 Q CA 1.644 57.567 55.803 0.199 0.000 1.417 161 Q CB -1.789 27.078 28.738 0.215 0.000 1.543 161 Q HN 0.743 nan 8.270 nan 0.000 0.809 162 A N -0.036 122.837 122.820 0.089 0.000 2.044 162 A HA 0.037 4.358 4.320 0.003 0.000 0.213 162 A C 1.944 179.556 177.584 0.046 0.000 1.169 162 A CA 1.317 53.392 52.037 0.064 0.000 0.724 162 A CB 0.110 19.126 19.000 0.027 0.000 0.840 162 A HN 0.182 nan 8.150 nan 0.000 0.463 163 K N -0.449 119.965 120.400 0.024 0.000 2.334 163 K HA 0.123 4.444 4.320 0.003 0.000 0.195 163 K C 1.712 178.292 176.600 -0.033 0.000 1.045 163 K CA 0.885 57.172 56.287 -0.001 0.000 1.004 163 K CB 0.211 32.707 32.500 -0.007 0.000 0.837 163 K HN 0.440 nan 8.250 nan 0.000 0.510 164 E N 0.005 120.166 120.200 -0.065 0.000 2.072 164 E HA -0.126 4.226 4.350 0.003 0.000 0.190 164 E C 0.925 177.309 176.600 -0.359 0.000 0.982 164 E CA 1.668 57.928 56.400 -0.233 0.000 0.803 164 E CB 0.127 29.638 29.700 -0.314 0.000 0.755 164 E HN 0.485 nan 8.360 nan 0.000 0.453 165 H N -0.956 118.127 119.070 0.021 0.000 2.788 165 H HA 0.396 4.953 4.556 0.003 0.000 0.262 165 H C -0.381 174.961 175.328 0.023 0.000 0.968 165 H CA 0.187 56.250 56.048 0.025 0.000 1.218 165 H CB 0.544 30.326 29.762 0.034 0.000 1.443 165 H HN -0.109 nan 8.280 nan 0.000 0.478 166 K N 1.579 122.052 120.400 0.121 0.000 4.868 166 K HA -0.101 4.221 4.320 0.003 0.000 0.324 166 K C -2.831 173.817 176.600 0.079 0.000 0.971 166 K CA 0.053 56.383 56.287 0.073 0.000 1.034 166 K CB -0.798 31.727 32.500 0.041 0.000 1.672 166 K HN 0.358 nan 8.250 nan 0.000 0.426 167 P HA 0.121 nan 4.420 nan 0.000 0.281 167 P C 0.052 177.384 177.300 0.054 0.000 1.249 167 P CA -0.432 62.711 63.100 0.072 0.000 0.810 167 P CB 1.324 33.069 31.700 0.074 0.000 1.008 168 K N 0.872 121.311 120.400 0.065 0.000 2.361 168 K HA 0.256 4.577 4.320 0.003 0.000 0.196 168 K C 0.615 177.288 176.600 0.122 0.000 1.039 168 K CA 0.657 56.989 56.287 0.074 0.000 1.001 168 K CB 0.036 32.598 32.500 0.104 0.000 0.795 168 K HN 0.483 nan 8.250 nan 0.000 0.495 169 M N 1.011 120.677 119.600 0.110 0.000 2.371 169 M HA 0.328 4.810 4.480 0.003 0.000 0.287 169 M C -1.793 174.584 176.300 0.127 0.000 1.149 169 M CA -1.140 54.242 55.300 0.137 0.000 0.929 169 M CB 1.588 34.256 32.600 0.114 0.000 1.683 169 M HN 0.014 nan 8.290 nan 0.000 0.470 170 I N 2.639 123.301 120.570 0.154 0.000 2.404 170 I HA 0.583 4.754 4.170 0.003 0.000 0.293 170 I C -1.286 174.984 176.117 0.254 0.000 0.992 170 I CA -0.463 60.939 61.300 0.171 0.000 1.149 170 I CB 1.429 39.488 38.000 0.099 0.000 1.315 170 I HN 0.593 nan 8.210 nan 0.000 0.446 171 I N 5.760 126.517 120.570 0.311 0.000 2.304 171 I HA 0.443 4.614 4.170 0.003 0.000 0.291 171 I C 0.863 177.205 176.117 0.374 0.000 1.018 171 I CA -0.207 61.309 61.300 0.359 0.000 1.260 171 I CB 1.500 39.697 38.000 0.329 0.000 1.390 171 I HN 0.944 nan 8.210 nan 0.000 0.475 172 G N 5.148 114.131 108.800 0.304 0.000 4.486 172 G HA2 0.403 4.365 3.960 0.003 0.000 0.306 172 G HA3 0.403 4.365 3.960 0.003 0.000 0.306 172 G C 0.384 175.507 174.900 0.372 0.000 1.331 172 G CA -0.411 44.905 45.100 0.361 0.000 1.113 172 G HN 0.741 nan 8.290 nan 0.000 0.594 173 G N 0.000 109.006 108.800 0.343 0.000 2.483 173 G HA2 0.394 4.356 3.960 0.003 0.000 0.248 173 G HA3 0.394 4.356 3.960 0.003 0.000 0.248 173 G C -0.487 174.607 174.900 0.323 0.000 1.248 173 G CA -0.633 44.704 45.100 0.395 0.000 0.838 173 G HN 0.242 nan 8.290 nan 0.000 0.566 174 F N 1.973 122.024 119.950 0.168 0.000 2.495 174 F HA 0.475 5.004 4.527 0.003 0.000 0.365 174 F C 0.603 176.342 175.800 -0.101 0.000 1.090 174 F CA 0.027 58.072 58.000 0.076 0.000 1.235 174 F CB 0.919 39.996 39.000 0.128 0.000 1.119 174 F HN 0.353 nan 8.300 nan 0.000 0.562 175 S N 3.214 118.343 115.700 -0.952 0.000 2.751 175 S HA 0.818 5.289 4.470 0.003 0.000 0.310 175 S C -0.529 173.350 174.600 -1.202 0.000 1.128 175 S CA -0.543 57.133 58.200 -0.874 0.000 0.931 175 S CB 1.391 64.234 63.200 -0.595 0.000 1.177 175 S HN 0.922 nan 8.310 nan 0.000 0.530 176 A N 0.324 122.653 122.820 -0.819 0.000 2.425 176 A HA 0.444 4.765 4.320 0.003 0.000 0.242 176 A C 0.515 177.614 177.584 -0.808 0.000 1.077 176 A CA 0.489 52.150 52.037 -0.627 0.000 0.781 176 A CB -1.080 17.737 19.000 -0.304 0.000 1.020 176 A HN 1.850 nan 8.150 nan 0.000 0.494 177 Y N 0.087 120.231 120.300 -0.260 0.000 4.841 177 Y HA -0.309 4.242 4.550 0.002 0.000 0.223 177 Y C 0.485 176.258 175.900 -0.212 0.000 1.002 177 Y CA 0.447 58.443 58.100 -0.174 0.000 1.941 177 Y CB -2.820 35.556 38.460 -0.140 0.000 1.588 177 Y HN 1.036 nan 8.280 nan 0.000 0.555 178 S N 0.879 116.292 115.700 -0.480 0.000 2.565 178 S HA 0.717 5.189 4.470 0.003 0.000 0.274 178 S C 1.016 175.590 174.600 -0.045 0.000 1.309 178 S CA -0.455 57.517 58.200 -0.380 0.000 1.043 178 S CB 1.707 64.602 63.200 -0.509 0.000 0.939 178 S HN 0.891 nan 8.310 nan 0.000 0.504 179 G N 1.046 109.799 108.800 -0.079 0.000 2.580 179 G HA2 0.423 4.384 3.960 0.003 0.000 0.225 179 G HA3 0.423 4.384 3.960 0.003 0.000 0.225 179 G C 0.277 175.362 174.900 0.308 0.000 1.521 179 G CA -0.279 44.928 45.100 0.179 0.000 1.068 179 G HN 1.519 nan 8.290 nan 0.000 0.564 180 V N -1.590 118.438 119.914 0.190 0.000 2.715 180 V HA 0.492 4.613 4.120 0.003 0.000 0.299 180 V C 0.083 176.112 176.094 -0.109 0.000 1.054 180 V CA -0.882 61.393 62.300 -0.043 0.000 1.077 180 V CB 1.069 32.779 31.823 -0.189 0.000 0.972 180 V HN 0.355 nan 8.190 nan 0.000 0.484 181 V N 3.867 123.517 119.914 -0.441 0.000 2.370 181 V HA 0.278 4.400 4.120 0.003 0.000 0.279 181 V C 0.406 176.068 176.094 -0.720 0.000 1.029 181 V CA -0.277 61.628 62.300 -0.659 0.000 0.870 181 V CB 1.201 32.357 31.823 -1.112 0.000 0.984 181 V HN 1.012 nan 8.190 nan 0.000 0.451 182 D N 4.883 125.144 120.400 -0.231 0.000 2.455 182 D HA 0.014 4.656 4.640 0.003 0.000 0.234 182 D C 0.560 176.829 176.300 -0.051 0.000 1.224 182 D CA -0.091 53.834 54.000 -0.125 0.000 0.999 182 D CB 0.370 41.082 40.800 -0.146 0.000 1.072 182 D HN 0.631 nan 8.370 nan 0.000 0.514 183 W N 1.999 123.376 121.300 0.127 0.000 2.595 183 W HA -0.044 4.617 4.660 0.002 0.000 0.257 183 W C 1.936 178.449 176.519 -0.010 0.000 1.267 183 W CA 0.271 57.717 57.345 0.168 0.000 1.300 183 W CB -0.516 29.146 29.460 0.337 0.000 1.120 183 W HN 0.456 nan 8.180 nan 0.000 0.618 184 A N 0.469 123.215 122.820 -0.123 0.000 1.969 184 A HA -0.188 4.133 4.320 0.003 0.000 0.218 184 A C 1.981 179.494 177.584 -0.118 0.000 1.169 184 A CA 1.873 53.703 52.037 -0.344 0.000 0.635 184 A CB -0.493 18.275 19.000 -0.387 0.000 0.810 184 A HN 0.081 nan 8.150 nan 0.000 0.445 185 K N -0.762 119.591 120.400 -0.077 0.000 2.155 185 K HA 0.030 4.352 4.320 0.003 0.000 0.203 185 K C 1.883 178.507 176.600 0.039 0.000 1.052 185 K CA 1.115 57.364 56.287 -0.063 0.000 0.948 185 K CB -0.241 32.149 32.500 -0.183 0.000 0.728 185 K HN 0.325 nan 8.250 nan 0.000 0.448 186 M N 0.046 119.715 119.600 0.115 0.000 2.159 186 M HA -0.091 4.390 4.480 0.003 0.000 0.263 186 M C 2.074 178.456 176.300 0.138 0.000 1.063 186 M CA 1.445 56.842 55.300 0.163 0.000 1.110 186 M CB -0.734 32.033 32.600 0.280 0.000 1.374 186 M HN 0.055 nan 8.290 nan 0.000 0.411 187 R N 0.879 121.454 120.500 0.126 0.000 2.092 187 R HA -0.071 4.271 4.340 0.003 0.000 0.231 187 R C 1.885 178.224 176.300 0.064 0.000 1.119 187 R CA 1.490 57.654 56.100 0.106 0.000 0.970 187 R CB -0.295 30.054 30.300 0.082 0.000 0.864 187 R HN 0.448 nan 8.270 nan 0.000 0.440 188 E N -0.365 119.854 120.200 0.031 0.000 2.110 188 E HA -0.164 4.188 4.350 0.003 0.000 0.193 188 E C 1.870 178.481 176.600 0.019 0.000 0.988 188 E CA 1.522 57.929 56.400 0.011 0.000 0.804 188 E CB -0.113 29.579 29.700 -0.014 0.000 0.745 188 E HN 0.386 nan 8.360 nan 0.000 0.458 189 I N 0.800 121.388 120.570 0.030 0.000 2.286 189 I HA -0.175 3.997 4.170 0.003 0.000 0.245 189 I C 2.504 178.638 176.117 0.029 0.000 1.104 189 I CA 0.799 62.115 61.300 0.026 0.000 1.397 189 I CB -0.217 37.800 38.000 0.028 0.000 1.072 189 I HN 0.042 nan 8.210 nan 0.000 0.417 190 A N 0.387 123.239 122.820 0.052 0.000 1.969 190 A HA -0.198 4.124 4.320 0.003 0.000 0.218 190 A C 1.882 179.484 177.584 0.030 0.000 1.169 190 A CA 1.790 53.860 52.037 0.055 0.000 0.635 190 A CB -0.469 18.598 19.000 0.112 0.000 0.810 190 A HN 0.326 nan 8.150 nan 0.000 0.445 191 D N -0.043 120.383 120.400 0.042 0.000 2.224 191 D HA -0.092 4.549 4.640 0.003 0.000 0.205 191 D C 2.411 178.709 176.300 -0.003 0.000 0.965 191 D CA 1.529 55.543 54.000 0.023 0.000 0.852 191 D CB -0.219 40.601 40.800 0.033 0.000 0.947 191 D HN 0.592 nan 8.370 nan 0.000 0.494 192 S N 0.180 115.880 115.700 0.000 0.000 2.406 192 S HA -0.065 4.407 4.470 0.003 0.000 0.228 192 S C 2.115 176.707 174.600 -0.012 0.000 1.020 192 S CA 0.458 58.654 58.200 -0.006 0.000 0.965 192 S CB -0.448 62.751 63.200 -0.002 0.000 0.798 192 S HN 0.252 nan 8.310 nan 0.000 0.488 193 I N 1.172 121.734 120.570 -0.014 0.000 2.584 193 I HA 0.280 4.452 4.170 0.003 0.000 0.255 193 I C 1.686 177.778 176.117 -0.041 0.000 1.145 193 I CA 0.543 61.832 61.300 -0.018 0.000 1.462 193 I CB -0.743 37.253 38.000 -0.007 0.000 1.102 193 I HN 0.501 nan 8.210 nan 0.000 0.433 194 G N 1.673 110.434 108.800 -0.065 0.000 2.325 194 G HA2 0.014 3.976 3.960 0.003 0.000 0.248 194 G HA3 0.014 3.976 3.960 0.003 0.000 0.248 194 G C -0.085 174.694 174.900 -0.202 0.000 1.108 194 G CA -0.116 44.911 45.100 -0.122 0.000 0.881 194 G HN 0.647 nan 8.290 nan 0.000 0.494 195 A N -0.417 122.289 122.820 -0.190 0.000 2.354 195 A HA 0.878 5.199 4.320 0.003 0.000 0.321 195 A C -0.309 177.082 177.584 -0.321 0.000 1.125 195 A CA -0.910 51.002 52.037 -0.209 0.000 0.799 195 A CB 1.050 20.023 19.000 -0.045 0.000 1.293 195 A HN 0.701 nan 8.150 nan 0.000 0.452 196 Y N 0.199 120.393 120.300 -0.177 0.000 2.359 196 Y HA 0.377 4.929 4.550 0.003 0.000 0.330 196 Y C 0.302 176.178 175.900 -0.040 0.000 1.143 196 Y CA 0.018 57.938 58.100 -0.300 0.000 1.318 196 Y CB 0.914 39.236 38.460 -0.230 0.000 1.234 196 Y HN 0.503 nan 8.280 nan 0.000 0.522 197 L N 5.773 127.168 121.223 0.286 0.000 2.255 197 L HA 0.405 4.747 4.340 0.003 0.000 0.289 197 L C -1.507 175.572 176.870 0.350 0.000 1.046 197 L CA -0.583 54.476 54.840 0.364 0.000 0.816 197 L CB -0.244 42.067 42.059 0.421 0.000 1.197 197 L HN 0.474 nan 8.230 nan 0.000 0.427 198 F N 6.187 126.211 119.950 0.123 0.000 2.402 198 F HA 0.684 5.213 4.527 0.003 0.000 0.355 198 F C -1.116 174.720 175.800 0.060 0.000 1.123 198 F CA -0.682 57.342 58.000 0.039 0.000 1.021 198 F CB 1.349 40.320 39.000 -0.049 0.000 1.160 198 F HN 0.179 nan 8.300 nan 0.000 0.451 199 V N 5.316 124.889 119.914 -0.569 0.000 2.487 199 V HA 0.250 4.372 4.120 0.003 0.000 0.298 199 V C -1.098 174.597 176.094 -0.664 0.000 1.028 199 V CA -0.732 61.298 62.300 -0.450 0.000 0.860 199 V CB 1.733 33.397 31.823 -0.265 0.000 0.991 199 V HN 0.666 nan 8.190 nan 0.000 0.427 200 D N 4.852 124.988 120.400 -0.441 0.000 2.427 200 D HA 0.409 5.051 4.640 0.003 0.000 0.226 200 D C 0.677 176.962 176.300 -0.025 0.000 1.076 200 D CA -0.439 53.416 54.000 -0.242 0.000 0.849 200 D CB 1.182 41.980 40.800 -0.004 0.000 1.052 200 D HN 0.586 nan 8.370 nan 0.000 0.515 201 M N 2.132 121.668 119.600 -0.106 0.000 2.549 201 M HA 0.437 4.919 4.480 0.003 0.000 0.273 201 M C 1.161 177.429 176.300 -0.054 0.000 1.213 201 M CA -0.480 54.785 55.300 -0.058 0.000 0.976 201 M CB 0.950 33.445 32.600 -0.175 0.000 1.457 201 M HN 0.201 nan 8.290 nan 0.000 0.485 202 A N 0.655 123.458 122.820 -0.029 0.000 1.948 202 A HA -0.201 4.121 4.320 0.003 0.000 0.220 202 A C 2.117 179.688 177.584 -0.021 0.000 1.177 202 A CA 1.697 53.701 52.037 -0.056 0.000 0.636 202 A CB -1.167 17.800 19.000 -0.055 0.000 0.815 202 A HN 0.744 nan 8.150 nan 0.000 0.449 203 H N -0.875 118.204 119.070 0.015 0.000 2.462 203 H HA 0.039 4.596 4.556 0.003 0.000 0.292 203 H C 0.869 176.195 175.328 -0.004 0.000 1.049 203 H CA 1.848 57.947 56.048 0.084 0.000 1.334 203 H CB 0.313 30.243 29.762 0.279 0.000 1.404 203 H HN 0.405 nan 8.280 nan 0.000 0.544 204 V N -2.105 117.770 119.914 -0.065 0.000 2.854 204 V HA 0.497 4.619 4.120 0.003 0.000 0.366 204 V C 1.438 177.440 176.094 -0.153 0.000 1.322 204 V CA 0.310 62.441 62.300 -0.282 0.000 1.243 204 V CB 0.127 31.479 31.823 -0.785 0.000 1.337 204 V HN 0.214 nan 8.190 nan 0.000 0.585 205 A N 1.652 124.438 122.820 -0.056 0.000 1.897 205 A HA 0.194 4.516 4.320 0.003 0.000 0.215 205 A C 2.199 179.891 177.584 0.180 0.000 1.181 205 A CA 1.836 53.907 52.037 0.056 0.000 0.620 205 A CB -0.942 18.073 19.000 0.024 0.000 0.821 205 A HN 0.817 nan 8.150 nan 0.000 0.443 206 G N -0.220 108.653 108.800 0.121 0.000 2.422 206 G HA2 -0.100 3.862 3.960 0.003 0.000 0.218 206 G HA3 -0.100 3.862 3.960 0.003 0.000 0.218 206 G C 1.507 176.492 174.900 0.141 0.000 1.140 206 G CA 0.993 46.228 45.100 0.226 0.000 0.775 206 G HN 0.425 nan 8.290 nan 0.000 0.545 207 L N 0.240 121.455 121.223 -0.013 0.000 2.109 207 L HA -0.019 4.322 4.340 0.003 0.000 0.207 207 L C 2.848 179.785 176.870 0.112 0.000 1.086 207 L CA 0.263 55.094 54.840 -0.014 0.000 0.760 207 L CB -0.295 41.695 42.059 -0.116 0.000 0.910 207 L HN 0.069 nan 8.230 nan 0.000 0.437 208 V N -0.063 119.945 119.914 0.157 0.000 2.548 208 V HA -0.166 3.955 4.120 0.003 0.000 0.249 208 V C 2.727 178.899 176.094 0.130 0.000 1.055 208 V CA 1.453 63.873 62.300 0.199 0.000 1.065 208 V CB -0.745 31.226 31.823 0.246 0.000 0.681 208 V HN 0.435 nan 8.190 nan 0.000 0.462 209 A N 0.209 123.102 122.820 0.122 0.000 1.933 209 A HA -0.090 4.232 4.320 0.003 0.000 0.218 209 A C 2.346 179.936 177.584 0.010 0.000 1.175 209 A CA 2.145 54.134 52.037 -0.079 0.000 0.628 209 A CB -0.535 18.465 19.000 -0.001 0.000 0.814 209 A HN 0.560 nan 8.150 nan 0.000 0.444 210 A N -2.291 120.614 122.820 0.142 0.000 1.984 210 A HA 0.424 4.746 4.320 0.003 0.000 0.214 210 A C 1.717 179.340 177.584 0.066 0.000 1.173 210 A CA 1.419 53.537 52.037 0.136 0.000 0.673 210 A CB -0.470 18.608 19.000 0.130 0.000 0.830 210 A HN 1.917 nan 8.150 nan 0.000 0.453 211 G N -1.692 107.148 108.800 0.066 0.000 2.181 211 G HA2 -0.095 3.866 3.960 0.003 0.000 0.152 211 G HA3 -0.095 3.866 3.960 0.003 0.000 0.152 211 G C 0.456 175.396 174.900 0.067 0.000 1.026 211 G CA 0.172 45.307 45.100 0.059 0.000 0.699 211 G HN 0.664 nan 8.290 nan 0.000 0.497 212 V N -1.135 118.832 119.914 0.089 0.000 2.922 212 V HA 0.332 4.453 4.120 0.003 0.000 0.242 212 V C 0.985 177.176 176.094 0.161 0.000 1.094 212 V CA 1.010 63.367 62.300 0.096 0.000 1.106 212 V CB -0.028 31.835 31.823 0.066 0.000 0.799 212 V HN 0.408 nan 8.190 nan 0.000 0.474 213 Y N 1.095 121.424 120.300 0.048 0.000 2.387 213 Y HA 0.520 5.071 4.550 0.003 0.000 0.336 213 Y C -2.350 173.637 175.900 0.144 0.000 1.067 213 Y CA -2.835 55.319 58.100 0.089 0.000 1.114 213 Y CB 1.660 40.156 38.460 0.059 0.000 1.208 213 Y HN 0.082 nan 8.280 nan 0.000 0.458 214 P HA -0.063 nan 4.420 nan 0.000 0.266 214 P C -1.207 176.263 177.300 0.283 0.000 1.193 214 P CA 0.208 63.418 63.100 0.184 0.000 0.770 214 P CB 0.484 32.312 31.700 0.213 0.000 0.836 215 N N 2.962 121.741 118.700 0.132 0.000 2.426 215 N HA 0.177 4.919 4.740 0.003 0.000 0.257 215 N C -1.643 173.690 175.510 -0.295 0.000 1.002 215 N CA -2.363 50.653 53.050 -0.056 0.000 0.942 215 N CB 0.545 39.017 38.487 -0.025 0.000 1.112 215 N HN 0.200 nan 8.380 nan 0.000 0.499 216 P HA -0.041 nan 4.420 nan 0.000 0.227 216 P C 1.132 178.063 177.300 -0.616 0.000 1.161 216 P CA 0.400 62.925 63.100 -0.958 0.000 0.788 216 P CB 0.517 31.185 31.700 -1.720 0.000 0.822 217 V N 1.721 121.376 119.914 -0.432 0.000 2.287 217 V HA -0.153 3.969 4.120 0.003 0.000 0.248 217 V C -0.216 175.731 176.094 -0.245 0.000 1.053 217 V CA 2.488 64.627 62.300 -0.268 0.000 1.027 217 V CB -2.627 29.109 31.823 -0.145 0.000 0.646 217 V HN 0.175 nan 8.190 nan 0.000 0.447 218 P HA -0.140 nan 4.420 nan 0.000 0.216 218 P C 0.665 177.863 177.300 -0.169 0.000 1.150 218 P CA 1.565 64.534 63.100 -0.217 0.000 0.837 218 P CB -0.177 31.399 31.700 -0.206 0.000 0.786 219 H N -2.389 116.663 119.070 -0.031 0.000 2.471 219 H HA 0.783 5.340 4.556 0.003 0.000 0.234 219 H C -0.617 174.685 175.328 -0.044 0.000 1.388 219 H CA -0.916 55.115 56.048 -0.029 0.000 1.198 219 H CB 0.271 30.047 29.762 0.023 0.000 1.714 219 H HN -0.072 nan 8.280 nan 0.000 0.536 220 A N 0.611 123.397 122.820 -0.057 0.000 2.594 220 A HA 0.359 4.680 4.320 0.003 0.000 0.295 220 A C -0.610 176.928 177.584 -0.077 0.000 1.071 220 A CA -0.776 51.238 52.037 -0.040 0.000 0.685 220 A CB 1.200 20.157 19.000 -0.071 0.000 1.285 220 A HN 0.466 nan 8.150 nan 0.000 0.405 221 H N 0.080 119.190 119.070 0.067 0.000 2.268 221 H HA 0.187 4.744 4.556 0.003 0.000 0.304 221 H C 0.335 175.696 175.328 0.055 0.000 1.064 221 H CA 2.451 58.544 56.048 0.075 0.000 1.316 221 H CB 0.163 30.016 29.762 0.152 0.000 1.386 221 H HN 0.323 nan 8.280 nan 0.000 0.496 222 V N 1.181 121.224 119.914 0.216 0.000 2.588 222 V HA 0.352 4.473 4.120 0.003 0.000 0.304 222 V C -0.819 175.320 176.094 0.075 0.000 1.042 222 V CA -0.801 61.591 62.300 0.154 0.000 0.877 222 V CB 2.389 34.320 31.823 0.180 0.000 0.996 222 V HN -0.029 nan 8.190 nan 0.000 0.425 223 V N 3.693 123.602 119.914 -0.008 0.000 2.444 223 V HA 0.659 4.781 4.120 0.003 0.000 0.294 223 V C 0.178 176.198 176.094 -0.124 0.000 1.022 223 V CA -0.380 61.824 62.300 -0.160 0.000 0.850 223 V CB 2.136 33.824 31.823 -0.225 0.000 0.992 223 V HN 1.045 nan 8.190 nan 0.000 0.426 224 T N 0.563 115.014 114.554 -0.172 0.000 2.912 224 T HA 0.839 5.191 4.350 0.003 0.000 0.288 224 T C -0.366 174.245 174.700 -0.147 0.000 1.030 224 T CA -0.735 61.316 62.100 -0.080 0.000 1.020 224 T CB 2.138 71.061 68.868 0.092 0.000 1.056 224 T HN 0.738 nan 8.240 nan 0.000 0.480 225 T N 0.677 115.153 114.554 -0.129 0.000 2.840 225 T HA 0.609 4.960 4.350 0.003 0.000 0.317 225 T C -0.776 173.848 174.700 -0.127 0.000 1.401 225 T CA -0.493 61.514 62.100 -0.156 0.000 1.028 225 T CB 1.526 70.235 68.868 -0.264 0.000 1.317 225 T HN 1.154 nan 8.240 nan 0.000 0.495 226 T N 0.452 114.909 114.554 -0.162 0.000 2.909 226 T HA 0.484 4.836 4.350 0.003 0.000 0.286 226 T C 1.066 175.629 174.700 -0.228 0.000 1.002 226 T CA -0.118 61.835 62.100 -0.244 0.000 1.074 226 T CB 1.028 69.590 68.868 -0.511 0.000 0.984 226 T HN 0.768 nan 8.240 nan 0.000 0.495 227 T N -1.347 113.118 114.554 -0.148 0.000 3.251 227 T HA 0.202 4.554 4.350 0.003 0.000 0.259 227 T C 0.489 175.224 174.700 0.059 0.000 0.998 227 T CA -0.158 61.929 62.100 -0.022 0.000 0.905 227 T CB -0.830 68.053 68.868 0.025 0.000 1.067 227 T HN 1.037 nan 8.240 nan 0.000 0.569 228 H N -1.919 117.177 119.070 0.042 0.000 3.334 228 H HA 0.498 5.055 4.556 0.002 0.000 0.256 228 H C 0.401 175.746 175.328 0.027 0.000 1.162 228 H CA -1.040 55.034 56.048 0.043 0.000 1.030 228 H CB 0.086 29.873 29.762 0.041 0.000 2.151 228 H HN 0.114 nan 8.280 nan 0.000 0.742 229 K N 0.030 120.450 120.400 0.034 0.000 4.399 229 K HA 0.233 4.555 4.320 0.003 0.000 0.226 229 K C 0.526 177.156 176.600 0.051 0.000 1.205 229 K CA 0.564 56.870 56.287 0.032 0.000 1.822 229 K CB -0.127 32.286 32.500 -0.145 0.000 2.605 229 K HN 0.072 nan 8.250 nan 0.000 0.531 230 T N 1.910 116.471 114.554 0.011 0.000 3.252 230 T HA 0.063 4.414 4.350 0.003 0.000 0.250 230 T C 1.124 175.917 174.700 0.155 0.000 1.123 230 T CA 0.380 62.496 62.100 0.027 0.000 1.006 230 T CB 0.059 68.861 68.868 -0.111 0.000 0.992 230 T HN 0.009 nan 8.240 nan 0.000 0.547 231 L N 0.643 121.977 121.223 0.185 0.000 2.766 231 L HA 0.648 4.990 4.340 0.003 0.000 0.242 231 L C 0.846 177.882 176.870 0.277 0.000 1.136 231 L CA -0.075 54.934 54.840 0.281 0.000 0.933 231 L CB -0.448 41.714 42.059 0.171 0.000 1.241 231 L HN 0.300 nan 8.230 nan 0.000 0.522 232 A N -0.031 122.929 122.820 0.234 0.000 1.936 232 A HA 0.208 4.530 4.320 0.003 0.000 0.254 232 A C 0.603 178.279 177.584 0.154 0.000 1.352 232 A CA 0.847 53.003 52.037 0.198 0.000 0.724 232 A CB -2.071 17.068 19.000 0.231 0.000 1.196 232 A HN 0.674 nan 8.150 nan 0.000 0.283 233 G N 1.673 110.564 108.800 0.153 0.000 2.672 233 G HA2 0.846 4.808 3.960 0.003 0.000 0.292 233 G HA3 0.846 4.808 3.960 0.003 0.000 0.292 233 G C -2.759 172.233 174.900 0.153 0.000 1.375 233 G CA -0.848 44.331 45.100 0.131 0.000 0.890 233 G HN 0.553 nan 8.290 nan 0.000 0.476 234 P HA 0.001 nan 4.420 nan 0.000 0.264 234 P C -0.321 177.079 177.300 0.167 0.000 1.179 234 P CA 0.151 63.319 63.100 0.112 0.000 0.763 234 P CB 0.633 32.379 31.700 0.076 0.000 0.806 235 R N 2.032 122.608 120.500 0.125 0.000 2.402 235 R HA 0.473 4.815 4.340 0.003 0.000 0.331 235 R C 1.026 177.458 176.300 0.219 0.000 1.040 235 R CA 0.281 56.473 56.100 0.153 0.000 0.980 235 R CB -0.223 30.009 30.300 -0.113 0.000 0.967 235 R HN 0.721 nan 8.270 nan 0.000 0.440 236 G N 0.788 109.775 108.800 0.311 0.000 2.570 236 G HA2 0.544 4.506 3.960 0.003 0.000 0.310 236 G HA3 0.544 4.506 3.960 0.003 0.000 0.310 236 G C -1.274 173.696 174.900 0.116 0.000 1.266 236 G CA -0.334 44.868 45.100 0.171 0.000 0.825 236 G HN 0.615 nan 8.290 nan 0.000 0.483 237 G N -1.381 107.455 108.800 0.061 0.000 2.630 237 G HA2 0.737 4.698 3.960 0.003 0.000 0.296 237 G HA3 0.737 4.698 3.960 0.003 0.000 0.296 237 G C -1.733 173.163 174.900 -0.006 0.000 1.285 237 G CA -0.711 44.407 45.100 0.030 0.000 0.958 237 G HN 0.937 nan 8.290 nan 0.000 0.479 238 L N -0.063 121.147 121.223 -0.023 0.000 2.526 238 L HA 0.537 4.879 4.340 0.003 0.000 0.263 238 L C -1.561 175.287 176.870 -0.036 0.000 0.943 238 L CA -0.773 54.037 54.840 -0.049 0.000 0.859 238 L CB 2.296 44.296 42.059 -0.097 0.000 1.313 238 L HN 0.419 nan 8.230 nan 0.000 0.406 239 I N 4.789 125.357 120.570 -0.005 0.000 2.362 239 I HA 0.483 4.655 4.170 0.003 0.000 0.289 239 I C -0.721 175.440 176.117 0.073 0.000 0.994 239 I CA 0.051 61.391 61.300 0.066 0.000 1.158 239 I CB 1.646 39.750 38.000 0.173 0.000 1.315 239 I HN 0.321 nan 8.210 nan 0.000 0.451 240 L N 5.900 127.160 121.223 0.063 0.000 2.354 240 L HA 0.979 5.321 4.340 0.003 0.000 0.269 240 L C -0.380 176.588 176.870 0.163 0.000 1.005 240 L CA -0.627 54.262 54.840 0.083 0.000 0.819 240 L CB 2.048 44.057 42.059 -0.082 0.000 1.311 240 L HN 0.693 nan 8.230 nan 0.000 0.423 241 A N 2.351 125.321 122.820 0.251 0.000 2.549 241 A HA 0.833 5.154 4.320 0.003 0.000 0.297 241 A C -1.508 176.203 177.584 0.212 0.000 1.061 241 A CA -0.622 51.551 52.037 0.226 0.000 0.690 241 A CB 2.109 21.288 19.000 0.298 0.000 1.287 241 A HN 0.512 nan 8.150 nan 0.000 0.402 242 K N 0.444 120.929 120.400 0.142 0.000 2.507 242 K HA 0.598 4.919 4.320 0.003 0.000 0.251 242 K C 0.272 176.926 176.600 0.090 0.000 0.943 242 K CA 0.650 57.003 56.287 0.111 0.000 0.794 242 K CB 1.501 34.021 32.500 0.034 0.000 1.188 242 K HN 2.318 nan 8.250 nan 0.000 0.428 243 G N 1.901 110.777 108.800 0.127 0.000 2.212 243 G HA2 -0.137 3.825 3.960 0.003 0.000 0.255 243 G HA3 -0.137 3.825 3.960 0.003 0.000 0.255 243 G C 0.212 175.128 174.900 0.027 0.000 1.062 243 G CA 0.047 45.189 45.100 0.069 0.000 0.815 243 G HN 0.913 nan 8.290 nan 0.000 0.497 244 G N -0.771 108.051 108.800 0.037 0.000 2.597 244 G HA2 0.876 4.838 3.960 0.003 0.000 0.317 244 G HA3 0.876 4.838 3.960 0.003 0.000 0.317 244 G C 0.306 174.993 174.900 -0.354 0.000 1.230 244 G CA 0.444 45.395 45.100 -0.247 0.000 0.996 244 G HN 1.495 nan 8.290 nan 0.000 0.490 245 S N -1.010 114.448 115.700 -0.404 0.000 2.610 245 S HA 0.268 4.740 4.470 0.003 0.000 0.273 245 S C 0.735 175.095 174.600 -0.399 0.000 1.274 245 S CA -0.375 57.665 58.200 -0.267 0.000 1.023 245 S CB 2.016 65.127 63.200 -0.148 0.000 0.962 245 S HN 0.661 nan 8.310 nan 0.000 0.523 246 E N 0.891 121.050 120.200 -0.067 0.000 2.265 246 E HA -0.145 4.207 4.350 0.003 0.000 0.196 246 E C 1.490 178.082 176.600 -0.014 0.000 0.996 246 E CA 1.070 57.530 56.400 0.101 0.000 0.832 246 E CB -0.069 29.707 29.700 0.126 0.000 0.756 246 E HN 0.775 nan 8.360 nan 0.000 0.491 247 E N 0.184 120.338 120.200 -0.077 0.000 2.347 247 E HA -0.087 4.265 4.350 0.003 0.000 0.196 247 E C 1.814 178.342 176.600 -0.120 0.000 1.008 247 E CA 0.424 56.780 56.400 -0.074 0.000 0.852 247 E CB 0.180 29.846 29.700 -0.057 0.000 0.783 247 E HN 0.258 nan 8.360 nan 0.000 0.505 248 L N -0.564 120.524 121.223 -0.225 0.000 2.416 248 L HA -0.010 4.332 4.340 0.003 0.000 0.216 248 L C 1.644 178.317 176.870 -0.328 0.000 1.098 248 L CA 0.228 54.904 54.840 -0.273 0.000 0.840 248 L CB 0.020 41.898 42.059 -0.301 0.000 0.981 248 L HN 0.112 nan 8.230 nan 0.000 0.462 249 Y N 0.492 120.640 120.300 -0.254 0.000 2.263 249 Y HA -0.128 4.424 4.550 0.003 0.000 0.292 249 Y C 2.380 178.121 175.900 -0.265 0.000 1.130 249 Y CA 0.775 58.601 58.100 -0.458 0.000 1.179 249 Y CB -0.372 37.853 38.460 -0.392 0.000 0.998 249 Y HN 0.015 nan 8.280 nan 0.000 0.532 250 K N -0.089 120.310 120.400 -0.001 0.000 2.365 250 K HA -0.085 4.236 4.320 0.003 0.000 0.199 250 K C 1.920 178.498 176.600 -0.037 0.000 1.045 250 K CA 0.450 56.726 56.287 -0.018 0.000 0.962 250 K CB 0.074 32.562 32.500 -0.020 0.000 0.759 250 K HN 0.118 nan 8.250 nan 0.000 0.469 251 K N 0.985 121.343 120.400 -0.069 0.000 2.057 251 K HA -0.062 4.260 4.320 0.003 0.000 0.206 251 K C 2.040 178.603 176.600 -0.061 0.000 1.050 251 K CA 1.101 57.340 56.287 -0.080 0.000 0.935 251 K CB -0.140 32.285 32.500 -0.125 0.000 0.715 251 K HN 0.166 nan 8.250 nan 0.000 0.439 252 L N 1.136 122.326 121.223 -0.056 0.000 2.156 252 L HA -0.125 4.216 4.340 0.003 0.000 0.208 252 L C 2.025 178.978 176.870 0.138 0.000 1.095 252 L CA 0.663 55.515 54.840 0.019 0.000 0.770 252 L CB -0.412 41.661 42.059 0.024 0.000 0.914 252 L HN 0.121 nan 8.230 nan 0.000 0.439 253 N N -0.210 118.572 118.700 0.137 0.000 2.120 253 N HA -0.139 4.602 4.740 0.003 0.000 0.188 253 N C 1.972 177.591 175.510 0.182 0.000 1.024 253 N CA 1.572 54.696 53.050 0.123 0.000 0.852 253 N CB -0.162 38.233 38.487 -0.153 0.000 1.003 253 N HN 0.165 nan 8.380 nan 0.000 0.424 254 S N 0.455 116.205 115.700 0.084 0.000 2.453 254 S HA 0.083 4.554 4.470 0.003 0.000 0.231 254 S C 1.936 176.576 174.600 0.066 0.000 1.005 254 S CA 0.656 58.898 58.200 0.069 0.000 0.949 254 S CB 0.014 63.218 63.200 0.006 0.000 0.774 254 S HN 0.455 nan 8.310 nan 0.000 0.510 255 A N 0.927 123.784 122.820 0.062 0.000 2.014 255 A HA 0.072 4.394 4.320 0.003 0.000 0.218 255 A C 2.163 179.810 177.584 0.105 0.000 1.163 255 A CA 0.928 52.981 52.037 0.026 0.000 0.652 255 A CB -0.422 18.555 19.000 -0.040 0.000 0.808 255 A HN 0.350 nan 8.150 nan 0.000 0.449 256 V N -2.129 117.900 119.914 0.191 0.000 2.283 256 V HA 0.118 4.240 4.120 0.003 0.000 0.239 256 V C 0.788 177.065 176.094 0.305 0.000 1.035 256 V CA 1.368 63.811 62.300 0.237 0.000 1.018 256 V CB -0.504 31.463 31.823 0.242 0.000 0.658 256 V HN 0.518 nan 8.190 nan 0.000 0.459 257 F N 2.623 122.686 119.950 0.189 0.000 2.539 257 F HA 0.622 5.151 4.527 0.003 0.000 0.318 257 F C -2.731 173.208 175.800 0.231 0.000 1.135 257 F CA -2.610 55.495 58.000 0.175 0.000 0.915 257 F CB 2.317 41.371 39.000 0.091 0.000 1.176 257 F HN -0.041 nan 8.300 nan 0.000 0.440 258 P HA 0.262 nan 4.420 nan 0.000 0.211 258 P C 0.408 177.630 177.300 -0.130 0.000 1.833 258 P CA 0.098 62.808 63.100 -0.650 0.000 0.938 258 P CB 0.545 31.763 31.700 -0.803 0.000 1.808 259 G N 0.964 109.785 108.800 0.035 0.000 2.551 259 G HA2 0.033 3.995 3.960 0.003 0.000 0.214 259 G HA3 0.033 3.995 3.960 0.003 0.000 0.214 259 G C 1.241 176.268 174.900 0.211 0.000 1.250 259 G CA 0.745 45.903 45.100 0.097 0.000 0.825 259 G HN 0.382 nan 8.290 nan 0.000 0.549 260 G N -0.949 108.046 108.800 0.325 0.000 2.833 260 G HA2 0.396 4.358 3.960 0.003 0.000 0.214 260 G HA3 0.396 4.358 3.960 0.003 0.000 0.214 260 G C 0.508 175.538 174.900 0.216 0.000 1.075 260 G CA 0.520 45.847 45.100 0.380 0.000 0.799 260 G HN 0.672 nan 8.290 nan 0.000 0.541 261 Q N -0.702 119.256 119.800 0.264 0.000 2.456 261 Q HA 0.694 5.036 4.340 0.003 0.000 0.283 261 Q C 0.300 176.534 176.000 0.389 0.000 1.084 261 Q CA -0.652 55.327 55.803 0.294 0.000 0.801 261 Q CB 1.621 30.549 28.738 0.317 0.000 1.434 261 Q HN -0.007 nan 8.270 nan 0.000 0.419 262 G N 0.845 109.860 108.800 0.357 0.000 3.142 262 G HA2 0.425 4.387 3.960 0.003 0.000 0.178 262 G HA3 0.425 4.387 3.960 0.003 0.000 0.178 262 G C 0.079 175.051 174.900 0.120 0.000 1.941 262 G CA -0.208 45.117 45.100 0.376 0.000 0.902 262 G HN 0.704 nan 8.290 nan 0.000 0.517 263 G N 1.454 110.335 108.800 0.135 0.000 2.370 263 G HA2 0.539 4.500 3.960 0.003 0.000 0.272 263 G HA3 0.539 4.500 3.960 0.003 0.000 0.272 263 G C -2.195 172.747 174.900 0.070 0.000 1.208 263 G CA -0.561 44.535 45.100 -0.006 0.000 0.856 263 G HN 0.387 nan 8.290 nan 0.000 0.500 264 P HA 0.169 nan 4.420 nan 0.000 0.274 264 P C -0.202 177.115 177.300 0.028 0.000 1.237 264 P CA -0.406 62.666 63.100 -0.047 0.000 0.793 264 P CB 1.294 32.879 31.700 -0.193 0.000 0.977 265 L N 2.740 123.984 121.223 0.036 0.000 2.363 265 L HA 0.150 4.491 4.340 0.003 0.000 0.286 265 L C 1.903 178.641 176.870 -0.220 0.000 1.106 265 L CA -0.453 54.329 54.840 -0.097 0.000 0.859 265 L CB -0.077 41.853 42.059 -0.216 0.000 1.223 265 L HN 0.247 nan 8.230 nan 0.000 0.446 266 M N 1.452 121.003 119.600 -0.080 0.000 2.296 266 M HA -0.123 4.358 4.480 0.003 0.000 0.265 266 M C 2.152 178.436 176.300 -0.028 0.000 1.064 266 M CA 1.575 56.850 55.300 -0.041 0.000 1.109 266 M CB -0.930 31.686 32.600 0.026 0.000 1.396 266 M HN 0.743 nan 8.290 nan 0.000 0.430 267 H N -1.738 117.349 119.070 0.028 0.000 2.423 267 H HA 0.029 4.586 4.556 0.002 0.000 0.297 267 H C 1.853 177.199 175.328 0.031 0.000 1.075 267 H CA 1.151 57.215 56.048 0.027 0.000 1.342 267 H CB -0.895 28.884 29.762 0.028 0.000 1.395 267 H HN 0.128 nan 8.280 nan 0.000 0.530 268 V N 0.991 120.692 119.914 -0.355 0.000 2.488 268 V HA -0.132 3.990 4.120 0.003 0.000 0.246 268 V C 2.443 178.492 176.094 -0.075 0.000 1.046 268 V CA 1.475 63.679 62.300 -0.160 0.000 1.053 268 V CB -0.426 31.281 31.823 -0.194 0.000 0.679 268 V HN 0.401 nan 8.190 nan 0.000 0.458 269 I N 0.899 121.412 120.570 -0.095 0.000 2.286 269 I HA -0.215 3.956 4.170 0.003 0.000 0.248 269 I C 2.640 178.741 176.117 -0.026 0.000 1.115 269 I CA 1.415 62.681 61.300 -0.056 0.000 1.392 269 I CB -0.535 37.423 38.000 -0.070 0.000 1.065 269 I HN 0.274 nan 8.210 nan 0.000 0.418 270 A N 0.824 123.638 122.820 -0.010 0.000 1.933 270 A HA -0.102 4.219 4.320 0.003 0.000 0.218 270 A C 2.415 180.008 177.584 0.015 0.000 1.175 270 A CA 1.804 53.847 52.037 0.010 0.000 0.628 270 A CB -1.261 17.757 19.000 0.031 0.000 0.814 270 A HN 0.461 nan 8.150 nan 0.000 0.444 271 G N -0.666 108.147 108.800 0.021 0.000 2.448 271 G HA2 -0.122 3.840 3.960 0.003 0.000 0.218 271 G HA3 -0.122 3.840 3.960 0.003 0.000 0.218 271 G C 1.621 176.534 174.900 0.022 0.000 1.135 271 G CA 0.854 45.973 45.100 0.031 0.000 0.784 271 G HN 0.562 nan 8.290 nan 0.000 0.543 272 K N 0.420 120.826 120.400 0.010 0.000 2.103 272 K HA 0.151 4.473 4.320 0.003 0.000 0.204 272 K C 2.891 179.489 176.600 -0.004 0.000 1.052 272 K CA 0.820 57.111 56.287 0.006 0.000 0.945 272 K CB -0.087 32.410 32.500 -0.004 0.000 0.722 272 K HN 0.239 nan 8.250 nan 0.000 0.443 273 A N 0.867 123.682 122.820 -0.009 0.000 1.930 273 A HA -0.107 4.214 4.320 0.003 0.000 0.217 273 A C 2.236 179.809 177.584 -0.019 0.000 1.175 273 A CA 1.259 53.287 52.037 -0.015 0.000 0.627 273 A CB -0.566 18.426 19.000 -0.013 0.000 0.815 273 A HN 0.157 nan 8.150 nan 0.000 0.443 274 V N -0.478 119.430 119.914 -0.010 0.000 2.591 274 V HA -0.017 4.105 4.120 0.003 0.000 0.249 274 V C 2.675 178.754 176.094 -0.025 0.000 1.053 274 V CA 1.867 64.160 62.300 -0.012 0.000 1.068 274 V CB -0.416 31.410 31.823 0.004 0.000 0.689 274 V HN 0.563 nan 8.190 nan 0.000 0.462 275 A N -0.423 122.386 122.820 -0.019 0.000 1.969 275 A HA -0.051 4.271 4.320 0.003 0.000 0.218 275 A C 2.080 179.603 177.584 -0.103 0.000 1.169 275 A CA 1.679 53.695 52.037 -0.035 0.000 0.635 275 A CB -0.443 18.559 19.000 0.004 0.000 0.810 275 A HN 0.557 nan 8.150 nan 0.000 0.445 276 L N -0.932 120.240 121.223 -0.086 0.000 2.156 276 L HA -0.092 4.250 4.340 0.003 0.000 0.208 276 L C 2.525 179.298 176.870 -0.161 0.000 1.095 276 L CA 1.474 56.239 54.840 -0.125 0.000 0.770 276 L CB -0.255 41.766 42.059 -0.064 0.000 0.914 276 L HN 0.378 nan 8.230 nan 0.000 0.439 277 K N 0.333 120.665 120.400 -0.113 0.000 2.155 277 K HA -0.160 4.162 4.320 0.003 0.000 0.203 277 K C 1.854 178.382 176.600 -0.120 0.000 1.052 277 K CA 1.151 57.379 56.287 -0.099 0.000 0.948 277 K CB 0.152 32.617 32.500 -0.058 0.000 0.728 277 K HN 0.331 nan 8.250 nan 0.000 0.448 278 E N -0.292 119.826 120.200 -0.136 0.000 2.208 278 E HA -0.120 4.231 4.350 0.003 0.000 0.193 278 E C 1.721 178.140 176.600 -0.302 0.000 0.988 278 E CA 0.782 57.103 56.400 -0.131 0.000 0.828 278 E CB 0.059 29.716 29.700 -0.071 0.000 0.763 278 E HN 0.348 nan 8.360 nan 0.000 0.478 279 A N 0.620 123.091 122.820 -0.582 0.000 2.066 279 A HA -0.059 4.262 4.320 0.003 0.000 0.218 279 A C 1.991 179.271 177.584 -0.506 0.000 1.157 279 A CA 0.738 52.087 52.037 -1.147 0.000 0.670 279 A CB -0.241 18.121 19.000 -1.063 0.000 0.804 279 A HN 0.136 nan 8.150 nan 0.000 0.453 280 M N 0.094 119.526 119.600 -0.280 0.000 2.492 280 M HA 0.013 4.495 4.480 0.003 0.000 0.262 280 M C -0.064 176.203 176.300 -0.055 0.000 1.090 280 M CA 0.400 55.612 55.300 -0.148 0.000 1.110 280 M CB 0.010 32.534 32.600 -0.126 0.000 1.407 280 M HN 0.213 nan 8.290 nan 0.000 0.470 281 E N 1.308 121.493 120.200 -0.025 0.000 2.398 281 E HA 0.017 4.368 4.350 0.003 0.000 0.263 281 E C -1.628 175.031 176.600 0.097 0.000 1.046 281 E CA -1.274 55.151 56.400 0.040 0.000 0.908 281 E CB 0.150 29.886 29.700 0.059 0.000 0.963 281 E HN 0.105 nan 8.360 nan 0.000 0.431 282 P HA -0.081 nan 4.420 nan 0.000 0.226 282 P C 0.517 177.879 177.300 0.104 0.000 1.153 282 P CA 1.039 64.186 63.100 0.080 0.000 0.777 282 P CB 0.405 32.135 31.700 0.050 0.000 0.794 283 E N -1.276 118.995 120.200 0.117 0.000 2.216 283 E HA -0.086 4.266 4.350 0.003 0.000 0.192 283 E C 1.637 178.345 176.600 0.180 0.000 0.988 283 E CA 0.423 56.896 56.400 0.121 0.000 0.834 283 E CB -0.498 29.260 29.700 0.097 0.000 0.772 283 E HN 0.201 nan 8.360 nan 0.000 0.479 284 F N 2.002 121.995 119.950 0.071 0.000 2.259 284 F HA -0.074 4.453 4.527 0.001 0.000 0.298 284 F C 2.150 178.043 175.800 0.154 0.000 1.088 284 F CA 1.192 59.267 58.000 0.126 0.000 1.358 284 F CB 0.209 39.251 39.000 0.070 0.000 1.040 284 F HN -0.219 nan 8.300 nan 0.000 0.505 285 K N -0.198 120.326 120.400 0.207 0.000 2.025 285 K HA -0.166 4.155 4.320 0.003 0.000 0.207 285 K C 2.073 178.682 176.600 0.016 0.000 1.049 285 K CA 1.973 58.317 56.287 0.095 0.000 0.933 285 K CB -0.440 32.117 32.500 0.094 0.000 0.714 285 K HN 0.396 nan 8.250 nan 0.000 0.438 286 T N -1.299 113.282 114.554 0.045 0.000 2.833 286 T HA -0.203 4.149 4.350 0.003 0.000 0.269 286 T C 1.883 176.593 174.700 0.016 0.000 1.054 286 T CA 1.147 63.264 62.100 0.028 0.000 1.135 286 T CB -0.583 68.314 68.868 0.049 0.000 0.869 286 T HN 0.401 nan 8.240 nan 0.000 0.466 287 Y N 1.974 122.207 120.300 -0.112 0.000 2.163 287 Y HA -0.017 4.536 4.550 0.004 0.000 0.288 287 Y C 2.662 178.440 175.900 -0.203 0.000 1.136 287 Y CA 1.546 59.549 58.100 -0.161 0.000 1.147 287 Y CB -0.677 37.644 38.460 -0.232 0.000 0.987 287 Y HN 0.155 nan 8.280 nan 0.000 0.509 288 Q N 0.453 119.916 119.800 -0.562 0.000 2.167 288 Q HA -0.160 4.182 4.340 0.003 0.000 0.202 288 Q C 2.183 177.975 176.000 -0.347 0.000 0.970 288 Q CA 1.812 57.243 55.803 -0.620 0.000 0.855 288 Q CB -0.142 28.350 28.738 -0.409 0.000 0.911 288 Q HN 0.676 nan 8.270 nan 0.000 0.438 289 Q N -0.961 118.716 119.800 -0.204 0.000 2.172 289 Q HA -0.119 4.222 4.340 0.003 0.000 0.200 289 Q C 1.850 177.781 176.000 -0.115 0.000 0.964 289 Q CA 0.904 56.640 55.803 -0.113 0.000 0.855 289 Q CB 0.056 28.761 28.738 -0.054 0.000 0.918 289 Q HN 0.322 nan 8.270 nan 0.000 0.444 290 Q N 0.152 119.862 119.800 -0.151 0.000 2.378 290 Q HA -0.058 4.284 4.340 0.003 0.000 0.205 290 Q C 1.979 177.895 176.000 -0.140 0.000 0.954 290 Q CA 0.597 56.335 55.803 -0.108 0.000 0.901 290 Q CB 0.378 29.080 28.738 -0.061 0.000 0.981 290 Q HN 0.257 nan 8.270 nan 0.000 0.483 291 V N 0.521 120.274 119.914 -0.268 0.000 2.307 291 V HA -0.210 3.912 4.120 0.003 0.000 0.245 291 V C 2.335 178.382 176.094 -0.077 0.000 1.045 291 V CA 1.812 63.974 62.300 -0.229 0.000 1.024 291 V CB -0.941 30.638 31.823 -0.406 0.000 0.651 291 V HN 0.318 nan 8.190 nan 0.000 0.449 292 A N -0.700 122.077 122.820 -0.071 0.000 2.014 292 A HA -0.173 4.149 4.320 0.003 0.000 0.218 292 A C 2.314 179.904 177.584 0.010 0.000 1.163 292 A CA 1.710 53.752 52.037 0.009 0.000 0.652 292 A CB -0.389 18.621 19.000 0.016 0.000 0.808 292 A HN 0.493 nan 8.150 nan 0.000 0.449 293 K N -0.313 120.076 120.400 -0.017 0.000 2.097 293 K HA -0.125 4.197 4.320 0.003 0.000 0.205 293 K C 1.431 178.028 176.600 -0.005 0.000 1.050 293 K CA 1.337 57.617 56.287 -0.011 0.000 0.938 293 K CB -0.101 32.388 32.500 -0.018 0.000 0.718 293 K HN 0.387 nan 8.250 nan 0.000 0.442 294 N N 0.618 119.318 118.700 0.001 0.000 2.270 294 N HA -0.074 4.667 4.740 0.003 0.000 0.181 294 N C 1.496 177.025 175.510 0.031 0.000 1.016 294 N CA 1.077 54.138 53.050 0.018 0.000 0.870 294 N CB -0.191 38.314 38.487 0.031 0.000 0.979 294 N HN 0.213 nan 8.380 nan 0.000 0.431 295 A N 1.360 124.210 122.820 0.051 0.000 1.902 295 A HA -0.118 4.204 4.320 0.003 0.000 0.217 295 A C 2.101 179.646 177.584 -0.066 0.000 1.181 295 A CA 1.310 53.391 52.037 0.074 0.000 0.623 295 A CB -0.284 18.806 19.000 0.150 0.000 0.818 295 A HN 0.220 nan 8.150 nan 0.000 0.443 296 K N -0.376 120.001 120.400 -0.039 0.000 2.103 296 K HA 0.038 4.360 4.320 0.003 0.000 0.204 296 K C 2.235 178.784 176.600 -0.084 0.000 1.052 296 K CA 0.935 57.183 56.287 -0.065 0.000 0.945 296 K CB -0.257 32.231 32.500 -0.021 0.000 0.722 296 K HN 0.427 nan 8.250 nan 0.000 0.443 297 A N 1.142 123.928 122.820 -0.057 0.000 1.969 297 A HA -0.116 4.205 4.320 0.003 0.000 0.218 297 A C 2.070 179.617 177.584 -0.062 0.000 1.169 297 A CA 1.271 53.279 52.037 -0.048 0.000 0.635 297 A CB -0.354 18.630 19.000 -0.028 0.000 0.810 297 A HN 0.171 nan 8.150 nan 0.000 0.445 298 M N -0.839 118.711 119.600 -0.083 0.000 2.200 298 M HA -0.095 4.386 4.480 0.003 0.000 0.265 298 M C 2.060 178.303 176.300 -0.096 0.000 1.066 298 M CA 1.110 56.382 55.300 -0.046 0.000 1.127 298 M CB -0.297 32.324 32.600 0.034 0.000 1.379 298 M HN 0.257 nan 8.290 nan 0.000 0.420 299 V N 0.646 120.336 119.914 -0.374 0.000 2.407 299 V HA -0.261 3.860 4.120 0.003 0.000 0.248 299 V C 1.953 178.011 176.094 -0.061 0.000 1.055 299 V CA 1.851 63.956 62.300 -0.324 0.000 1.049 299 V CB -0.824 30.779 31.823 -0.366 0.000 0.662 299 V HN 0.497 nan 8.190 nan 0.000 0.455 300 E N -0.083 120.082 120.200 -0.057 0.000 2.118 300 E HA -0.184 4.167 4.350 0.003 0.000 0.195 300 E C 2.217 178.817 176.600 -0.001 0.000 0.992 300 E CA 1.585 57.973 56.400 -0.020 0.000 0.804 300 E CB -0.205 29.476 29.700 -0.031 0.000 0.741 300 E HN 0.510 nan 8.360 nan 0.000 0.458 301 V N 0.441 120.347 119.914 -0.014 0.000 2.323 301 V HA -0.209 3.912 4.120 0.003 0.000 0.244 301 V C 1.909 177.965 176.094 -0.062 0.000 1.041 301 V CA 1.567 63.823 62.300 -0.074 0.000 1.025 301 V CB -0.540 31.182 31.823 -0.168 0.000 0.656 301 V HN 0.181 nan 8.190 nan 0.000 0.451 302 F N -0.149 119.796 119.950 -0.008 0.000 2.171 302 F HA -0.108 4.421 4.527 0.002 0.000 0.300 302 F C 2.131 178.005 175.800 0.124 0.000 1.090 302 F CA 1.414 59.453 58.000 0.065 0.000 1.293 302 F CB -0.412 38.617 39.000 0.048 0.000 1.013 302 F HN 0.050 nan 8.300 nan 0.000 0.486 303 L N -0.508 120.848 121.223 0.222 0.000 2.093 303 L HA -0.176 4.165 4.340 0.003 0.000 0.208 303 L C 2.168 179.097 176.870 0.099 0.000 1.085 303 L CA 1.335 56.260 54.840 0.141 0.000 0.755 303 L CB -0.540 41.566 42.059 0.079 0.000 0.904 303 L HN 0.131 nan 8.230 nan 0.000 0.435 304 E N -0.368 119.875 120.200 0.071 0.000 2.274 304 E HA -0.105 4.246 4.350 0.003 0.000 0.194 304 E C 1.748 178.378 176.600 0.051 0.000 0.996 304 E CA 0.359 56.783 56.400 0.041 0.000 0.840 304 E CB 0.205 29.913 29.700 0.013 0.000 0.772 304 E HN 0.277 nan 8.360 nan 0.000 0.491 305 R N -0.405 120.155 120.500 0.100 0.000 2.317 305 R HA 0.082 4.424 4.340 0.003 0.000 0.208 305 R C 1.001 177.366 176.300 0.107 0.000 0.914 305 R CA 0.671 56.858 56.100 0.144 0.000 1.060 305 R CB 0.641 31.073 30.300 0.219 0.000 1.015 305 R HN 0.276 nan 8.270 nan 0.000 0.498 306 G N 0.625 109.464 108.800 0.066 0.000 2.141 306 G HA2 -0.293 3.669 3.960 0.003 0.000 0.242 306 G HA3 -0.293 3.669 3.960 0.003 0.000 0.242 306 G C -0.400 174.420 174.900 -0.133 0.000 0.982 306 G CA -0.157 44.906 45.100 -0.062 0.000 0.662 306 G HN 0.313 nan 8.290 nan 0.000 0.527 307 Y N 0.795 121.161 120.300 0.111 0.000 2.320 307 Y HA 0.583 5.135 4.550 0.003 0.000 0.334 307 Y C 0.830 176.801 175.900 0.119 0.000 1.055 307 Y CA 0.094 58.283 58.100 0.147 0.000 1.143 307 Y CB 1.133 39.766 38.460 0.288 0.000 1.193 307 Y HN 0.388 nan 8.280 nan 0.000 0.477 308 K N 2.605 123.123 120.400 0.198 0.000 2.322 308 K HA 0.590 4.912 4.320 0.003 0.000 0.283 308 K C -0.833 175.827 176.600 0.101 0.000 1.042 308 K CA -0.463 55.891 56.287 0.112 0.000 0.958 308 K CB 0.252 32.786 32.500 0.056 0.000 0.984 308 K HN 0.554 nan 8.250 nan 0.000 0.473 309 V N 2.900 122.858 119.914 0.073 0.000 2.459 309 V HA 0.289 4.411 4.120 0.003 0.000 0.295 309 V C 0.203 176.310 176.094 0.021 0.000 1.029 309 V CA -1.195 61.135 62.300 0.050 0.000 0.874 309 V CB 1.721 33.574 31.823 0.050 0.000 0.985 309 V HN 0.643 nan 8.190 nan 0.000 0.438 310 V N 3.918 123.822 119.914 -0.015 0.000 2.673 310 V HA 0.181 4.302 4.120 0.003 0.000 0.303 310 V C 1.330 177.425 176.094 0.003 0.000 1.046 310 V CA 1.193 63.454 62.300 -0.066 0.000 1.126 310 V CB 0.715 32.403 31.823 -0.225 0.000 0.934 310 V HN 1.285 nan 8.190 nan 0.000 0.487 311 S N 2.877 118.591 115.700 0.023 0.000 3.084 311 S HA -0.237 4.234 4.470 0.003 0.000 0.277 311 S C 1.439 176.099 174.600 0.099 0.000 1.295 311 S CA 1.459 59.716 58.200 0.094 0.000 1.170 311 S CB -1.380 61.884 63.200 0.108 0.000 1.412 311 S HN 2.680 nan 8.310 nan 0.000 0.669 312 G N -0.708 108.128 108.800 0.061 0.000 2.990 312 G HA2 -0.080 3.881 3.960 0.003 0.000 0.225 312 G HA3 -0.080 3.881 3.960 0.003 0.000 0.225 312 G C 1.139 176.063 174.900 0.040 0.000 1.304 312 G CA 0.841 45.971 45.100 0.050 0.000 0.816 312 G HN 2.021 nan 8.290 nan 0.000 0.528 313 G N -1.491 107.341 108.800 0.053 0.000 2.754 313 G HA2 0.672 4.634 3.960 0.003 0.000 0.291 313 G HA3 0.672 4.634 3.960 0.003 0.000 0.291 313 G C -0.760 174.177 174.900 0.061 0.000 1.411 313 G CA 0.896 46.014 45.100 0.029 0.000 0.813 313 G HN 0.934 nan 8.290 nan 0.000 0.496 314 T N -1.331 113.248 114.554 0.043 0.000 2.875 314 T HA 0.370 4.721 4.350 0.003 0.000 0.284 314 T C 0.579 175.355 174.700 0.128 0.000 0.995 314 T CA 0.075 62.237 62.100 0.104 0.000 1.060 314 T CB 1.599 70.530 68.868 0.106 0.000 0.967 314 T HN 0.495 nan 8.240 nan 0.000 0.476 315 D N 2.151 122.659 120.400 0.180 0.000 2.262 315 D HA 0.064 4.706 4.640 0.003 0.000 0.212 315 D C 1.202 177.651 176.300 0.247 0.000 0.964 315 D CA 1.048 55.175 54.000 0.212 0.000 0.875 315 D CB 0.406 41.364 40.800 0.263 0.000 0.996 315 D HN 0.702 nan 8.370 nan 0.000 0.497 316 N N -1.435 117.426 118.700 0.269 0.000 2.599 316 N HA 0.043 4.785 4.740 0.003 0.000 0.147 316 N C 1.034 176.714 175.510 0.282 0.000 1.447 316 N CA 0.449 53.669 53.050 0.283 0.000 1.107 316 N CB -0.379 38.278 38.487 0.284 0.000 1.169 316 N HN 0.080 nan 8.380 nan 0.000 0.388 317 H N -1.307 117.817 119.070 0.089 0.000 3.233 317 H HA 0.459 5.017 4.556 0.003 0.000 0.263 317 H C -0.766 174.651 175.328 0.149 0.000 1.168 317 H CA -0.365 55.737 56.048 0.091 0.000 1.159 317 H CB 0.130 29.902 29.762 0.016 0.000 1.593 317 H HN 0.161 nan 8.280 nan 0.000 0.580 318 L N 2.277 123.426 121.223 -0.124 0.000 2.329 318 L HA 0.452 4.794 4.340 0.003 0.000 0.279 318 L C -0.955 175.988 176.870 0.122 0.000 1.014 318 L CA -0.936 53.839 54.840 -0.109 0.000 0.814 318 L CB 1.678 43.620 42.059 -0.196 0.000 1.257 318 L HN 0.249 nan 8.230 nan 0.000 0.424 319 F N 2.204 122.112 119.950 -0.070 0.000 2.591 319 F HA 0.721 5.249 4.527 0.002 0.000 0.309 319 F C -1.600 174.135 175.800 -0.108 0.000 1.098 319 F CA -1.121 56.840 58.000 -0.066 0.000 0.937 319 F CB 1.202 40.158 39.000 -0.074 0.000 1.250 319 F HN 0.249 nan 8.300 nan 0.000 0.447 320 L N 4.025 125.231 121.223 -0.029 0.000 2.307 320 L HA 0.716 5.058 4.340 0.003 0.000 0.284 320 L C -1.075 175.736 176.870 -0.099 0.000 1.023 320 L CA -1.062 53.688 54.840 -0.149 0.000 0.810 320 L CB 1.743 43.715 42.059 -0.143 0.000 1.231 320 L HN 0.699 nan 8.230 nan 0.000 0.423 321 V N 4.072 123.883 119.914 -0.171 0.000 2.364 321 V HA 0.190 4.312 4.120 0.003 0.000 0.272 321 V C 0.054 176.110 176.094 -0.063 0.000 1.036 321 V CA -0.647 61.578 62.300 -0.125 0.000 0.880 321 V CB 1.206 32.872 31.823 -0.262 0.000 0.991 321 V HN 0.659 nan 8.190 nan 0.000 0.460 322 D N 4.336 124.728 120.400 -0.014 0.000 2.308 322 D HA 0.274 4.916 4.640 0.003 0.000 0.251 322 D C 0.125 176.465 176.300 0.067 0.000 1.127 322 D CA -0.095 53.904 54.000 -0.001 0.000 0.876 322 D CB 1.575 42.367 40.800 -0.012 0.000 1.176 322 D HN 0.484 nan 8.370 nan 0.000 0.446 323 L N 3.720 124.974 121.223 0.052 0.000 3.229 323 L HA 0.077 4.419 4.340 0.003 0.000 0.286 323 L C 1.686 178.588 176.870 0.053 0.000 1.239 323 L CA -0.279 54.616 54.840 0.092 0.000 1.035 323 L CB 1.001 43.117 42.059 0.095 0.000 1.408 323 L HN 0.264 nan 8.230 nan 0.000 0.593 324 V N 0.464 120.393 119.914 0.026 0.000 2.307 324 V HA -0.236 3.886 4.120 0.003 0.000 0.245 324 V C 2.339 178.440 176.094 0.011 0.000 1.045 324 V CA 2.228 64.535 62.300 0.012 0.000 1.024 324 V CB -0.409 31.413 31.823 -0.001 0.000 0.651 324 V HN 0.649 nan 8.190 nan 0.000 0.449 325 D N -0.122 120.283 120.400 0.007 0.000 2.219 325 D HA -0.195 4.447 4.640 0.003 0.000 0.205 325 D C 1.716 178.007 176.300 -0.015 0.000 0.970 325 D CA 0.893 54.889 54.000 -0.008 0.000 0.851 325 D CB -0.286 40.503 40.800 -0.018 0.000 0.943 325 D HN 0.297 nan 8.370 nan 0.000 0.488 326 K N 0.097 120.496 120.400 -0.001 0.000 2.459 326 K HA -0.035 4.287 4.320 0.003 0.000 0.193 326 K C 0.504 177.120 176.600 0.027 0.000 1.030 326 K CA -0.098 56.189 56.287 0.001 0.000 1.026 326 K CB -0.415 32.115 32.500 0.050 0.000 0.809 326 K HN 0.058 nan 8.250 nan 0.000 0.504 327 N N 0.755 119.471 118.700 0.025 0.000 2.740 327 N HA -0.194 4.547 4.740 0.003 0.000 0.248 327 N C -1.248 174.284 175.510 0.037 0.000 1.062 327 N CA 0.533 53.598 53.050 0.025 0.000 0.704 327 N CB -1.358 37.139 38.487 0.016 0.000 0.968 327 N HN 0.182 nan 8.380 nan 0.000 0.547 328 L N 0.112 121.366 121.223 0.051 0.000 2.370 328 L HA 0.514 4.856 4.340 0.003 0.000 0.266 328 L C 0.816 177.713 176.870 0.045 0.000 1.002 328 L CA -0.749 54.125 54.840 0.056 0.000 0.818 328 L CB 1.998 44.109 42.059 0.087 0.000 1.325 328 L HN 0.196 nan 8.230 nan 0.000 0.418 329 T N -1.742 112.833 114.554 0.036 0.000 2.922 329 T HA 0.296 4.647 4.350 0.003 0.000 0.285 329 T C 1.140 175.854 174.700 0.023 0.000 1.005 329 T CA -0.150 61.965 62.100 0.025 0.000 1.061 329 T CB 1.715 70.597 68.868 0.023 0.000 1.007 329 T HN 0.701 nan 8.240 nan 0.000 0.502 330 G N 0.342 109.148 108.800 0.009 0.000 2.471 330 G HA2 -0.123 3.838 3.960 0.003 0.000 0.219 330 G HA3 -0.123 3.838 3.960 0.003 0.000 0.219 330 G C 1.319 176.222 174.900 0.006 0.000 1.125 330 G CA 0.419 45.519 45.100 -0.000 0.000 0.775 330 G HN 0.798 nan 8.290 nan 0.000 0.548 331 K N 0.314 120.723 120.400 0.016 0.000 2.103 331 K HA -0.012 4.309 4.320 0.003 0.000 0.204 331 K C 2.252 178.865 176.600 0.023 0.000 1.052 331 K CA 1.100 57.400 56.287 0.022 0.000 0.945 331 K CB -0.058 32.460 32.500 0.030 0.000 0.722 331 K HN 0.337 nan 8.250 nan 0.000 0.443 332 E N -0.320 119.895 120.200 0.025 0.000 2.216 332 E HA -0.088 4.264 4.350 0.003 0.000 0.192 332 E C 1.748 178.367 176.600 0.032 0.000 0.988 332 E CA 0.706 57.123 56.400 0.028 0.000 0.834 332 E CB 0.105 29.824 29.700 0.031 0.000 0.772 332 E HN 0.363 nan 8.360 nan 0.000 0.479 333 A N 1.315 124.154 122.820 0.031 0.000 1.968 333 A HA -0.180 4.142 4.320 0.003 0.000 0.217 333 A C 1.941 179.541 177.584 0.026 0.000 1.169 333 A CA 1.241 53.297 52.037 0.033 0.000 0.638 333 A CB -0.161 18.857 19.000 0.030 0.000 0.812 333 A HN 0.133 nan 8.150 nan 0.000 0.446 334 D N 0.267 120.678 120.400 0.018 0.000 2.097 334 D HA -0.060 4.582 4.640 0.003 0.000 0.197 334 D C 2.145 178.461 176.300 0.026 0.000 0.984 334 D CA 1.497 55.507 54.000 0.017 0.000 0.826 334 D CB -0.107 40.700 40.800 0.010 0.000 0.973 334 D HN 0.312 nan 8.370 nan 0.000 0.460 335 A N 0.749 123.585 122.820 0.026 0.000 1.930 335 A HA 0.063 4.384 4.320 0.003 0.000 0.217 335 A C 2.334 179.937 177.584 0.032 0.000 1.175 335 A CA 1.989 54.043 52.037 0.029 0.000 0.627 335 A CB -0.594 18.421 19.000 0.024 0.000 0.815 335 A HN 0.295 nan 8.150 nan 0.000 0.443 336 A N -0.275 122.564 122.820 0.033 0.000 1.898 336 A HA 0.034 4.356 4.320 0.003 0.000 0.216 336 A C 2.111 179.717 177.584 0.037 0.000 1.181 336 A CA 1.403 53.460 52.037 0.033 0.000 0.620 336 A CB -0.529 18.493 19.000 0.037 0.000 0.819 336 A HN 0.444 nan 8.150 nan 0.000 0.442 337 L N -0.740 120.509 121.223 0.043 0.000 2.217 337 L HA -0.016 4.326 4.340 0.003 0.000 0.211 337 L C 2.722 179.627 176.870 0.059 0.000 1.107 337 L CA 0.706 55.577 54.840 0.051 0.000 0.783 337 L CB -0.528 41.565 42.059 0.056 0.000 0.919 337 L HN 0.482 nan 8.230 nan 0.000 0.442 338 G N -0.109 108.727 108.800 0.060 0.000 2.422 338 G HA2 -0.219 3.743 3.960 0.003 0.000 0.218 338 G HA3 -0.219 3.743 3.960 0.003 0.000 0.218 338 G C 1.759 176.717 174.900 0.097 0.000 1.146 338 G CA 0.305 45.456 45.100 0.086 0.000 0.769 338 G HN 0.278 nan 8.290 nan 0.000 0.547 339 R N 0.269 120.804 120.500 0.058 0.000 2.148 339 R HA 0.147 4.489 4.340 0.003 0.000 0.223 339 R C 2.414 178.720 176.300 0.009 0.000 1.088 339 R CA 0.752 56.877 56.100 0.040 0.000 0.985 339 R CB -0.070 30.246 30.300 0.026 0.000 0.880 339 R HN 0.314 nan 8.270 nan 0.000 0.451 340 A N 1.066 123.888 122.820 0.003 0.000 2.302 340 A HA 0.065 4.386 4.320 0.003 0.000 0.219 340 A C -0.201 177.345 177.584 -0.063 0.000 1.243 340 A CA -0.218 51.799 52.037 -0.034 0.000 0.856 340 A CB -0.074 18.915 19.000 -0.019 0.000 0.893 340 A HN 0.350 nan 8.150 nan 0.000 0.491 341 N N -1.240 117.415 118.700 -0.074 0.000 2.747 341 N HA -0.146 4.595 4.740 0.003 0.000 0.249 341 N C -0.696 174.807 175.510 -0.012 0.000 1.107 341 N CA 1.196 54.107 53.050 -0.232 0.000 0.707 341 N CB -1.804 36.355 38.487 -0.548 0.000 1.054 341 N HN 0.622 nan 8.380 nan 0.000 0.555 342 I N 0.283 120.902 120.570 0.082 0.000 2.354 342 I HA 0.173 4.344 4.170 0.003 0.000 0.286 342 I C 0.086 176.270 176.117 0.112 0.000 1.007 342 I CA -0.441 60.920 61.300 0.103 0.000 1.167 342 I CB 1.472 39.529 38.000 0.095 0.000 1.320 342 I HN -0.113 nan 8.210 nan 0.000 0.458 343 T N 6.430 121.053 114.554 0.115 0.000 2.875 343 T HA 0.377 4.728 4.350 0.003 0.000 0.307 343 T C 0.098 174.811 174.700 0.022 0.000 1.013 343 T CA -0.486 61.658 62.100 0.075 0.000 0.970 343 T CB 0.095 69.004 68.868 0.068 0.000 0.986 343 T HN 0.395 nan 8.240 nan 0.000 0.536 344 V N 1.334 121.253 119.914 0.009 0.000 2.919 344 V HA 0.771 4.893 4.120 0.003 0.000 0.316 344 V C -0.477 175.599 176.094 -0.030 0.000 1.077 344 V CA -1.369 60.914 62.300 -0.029 0.000 0.977 344 V CB 2.217 34.014 31.823 -0.042 0.000 1.039 344 V HN 0.762 nan 8.190 nan 0.000 0.441 345 N N 1.278 119.947 118.700 -0.052 0.000 2.361 345 N HA 0.362 5.103 4.740 0.003 0.000 0.302 345 N C -0.699 174.778 175.510 -0.055 0.000 1.074 345 N CA -0.815 52.209 53.050 -0.043 0.000 0.850 345 N CB 2.258 40.722 38.487 -0.038 0.000 1.228 345 N HN 0.960 nan 8.380 nan 0.000 0.491 346 K N 1.037 121.413 120.400 -0.039 0.000 2.350 346 K HA 0.226 4.547 4.320 0.003 0.000 0.279 346 K C -0.949 175.613 176.600 -0.062 0.000 1.027 346 K CA -0.317 55.944 56.287 -0.044 0.000 0.969 346 K CB 0.414 32.902 32.500 -0.020 0.000 0.954 346 K HN 0.642 nan 8.250 nan 0.000 0.474 347 N N 0.891 119.545 118.700 -0.076 0.000 2.235 347 N HA 0.146 4.887 4.740 0.003 0.000 0.293 347 N C -1.576 173.878 175.510 -0.093 0.000 1.083 347 N CA -0.559 52.438 53.050 -0.088 0.000 0.801 347 N CB 2.138 40.572 38.487 -0.088 0.000 1.559 347 N HN 0.584 nan 8.380 nan 0.000 0.472 348 S N 0.899 116.536 115.700 -0.105 0.000 2.549 348 S HA 0.237 4.709 4.470 0.003 0.000 0.279 348 S C 0.127 174.660 174.600 -0.111 0.000 1.321 348 S CA -0.804 57.328 58.200 -0.114 0.000 1.054 348 S CB 0.520 63.628 63.200 -0.154 0.000 0.899 348 S HN 0.388 nan 8.310 nan 0.000 0.497 349 V N 1.327 121.174 119.914 -0.113 0.000 2.743 349 V HA 0.533 4.654 4.120 0.003 0.000 0.301 349 V C -2.713 173.323 176.094 -0.097 0.000 1.057 349 V CA -2.751 59.463 62.300 -0.144 0.000 1.006 349 V CB -0.053 31.700 31.823 -0.116 0.000 1.024 349 V HN 0.523 nan 8.190 nan 0.000 0.473 350 P HA 0.185 nan 4.420 nan 0.000 0.264 350 P C -0.325 176.979 177.300 0.008 0.000 1.193 350 P CA 0.488 63.589 63.100 0.001 0.000 0.763 350 P CB -0.327 31.330 31.700 -0.071 0.000 0.810 351 N N 0.284 119.024 118.700 0.068 0.000 2.681 351 N HA -0.181 4.560 4.740 0.003 0.000 0.259 351 N C -0.542 174.971 175.510 0.005 0.000 1.066 351 N CA 0.344 53.416 53.050 0.036 0.000 0.717 351 N CB -1.003 37.493 38.487 0.015 0.000 0.885 351 N HN 0.534 nan 8.380 nan 0.000 0.547 352 D N 0.408 120.804 120.400 -0.006 0.000 2.317 352 D HA 0.139 4.780 4.640 0.003 0.000 0.252 352 D C -1.025 175.265 176.300 -0.017 0.000 1.174 352 D CA -1.685 52.299 54.000 -0.026 0.000 0.866 352 D CB 1.135 41.903 40.800 -0.054 0.000 1.127 352 D HN 0.171 nan 8.370 nan 0.000 0.467 353 P HA 0.014 nan 4.420 nan 0.000 0.220 353 P C 0.259 177.557 177.300 -0.003 0.000 1.152 353 P CA 0.667 63.764 63.100 -0.004 0.000 0.812 353 P CB 0.476 32.175 31.700 -0.002 0.000 0.792 354 K N -0.307 120.090 120.400 -0.006 0.000 2.177 354 K HA 0.302 4.623 4.320 0.003 0.000 0.238 354 K C 0.374 176.973 176.600 -0.002 0.000 1.015 354 K CA -0.580 55.708 56.287 0.002 0.000 0.922 354 K CB 0.577 33.080 32.500 0.005 0.000 1.127 354 K HN -0.139 nan 8.250 nan 0.000 0.469 355 S N 1.830 117.544 115.700 0.022 0.000 2.560 355 S HA 0.042 4.513 4.470 0.003 0.000 0.284 355 S C -1.471 173.124 174.600 -0.009 0.000 1.327 355 S CA -1.059 57.168 58.200 0.045 0.000 1.055 355 S CB 0.262 63.536 63.200 0.123 0.000 0.868 355 S HN 0.269 nan 8.310 nan 0.000 0.506 356 P HA -0.027 nan 4.420 nan 0.000 0.236 356 P C 0.419 177.462 177.300 -0.429 0.000 1.172 356 P CA 1.044 63.966 63.100 -0.297 0.000 0.759 356 P CB -0.121 31.321 31.700 -0.431 0.000 0.843 357 F N -1.513 118.413 119.950 -0.039 0.000 2.717 357 F HA 0.049 4.578 4.527 0.002 0.000 0.295 357 F C 2.189 177.972 175.800 -0.028 0.000 1.117 357 F CA 0.272 58.252 58.000 -0.033 0.000 1.361 357 F CB -0.266 38.717 39.000 -0.028 0.000 1.112 357 F HN -0.304 nan 8.300 nan 0.000 0.594 358 V N -0.870 119.116 119.914 0.119 0.000 2.992 358 V HA -0.098 4.023 4.120 0.003 0.000 0.250 358 V C 1.858 177.962 176.094 0.016 0.000 1.090 358 V CA 1.548 63.886 62.300 0.063 0.000 1.101 358 V CB -0.761 31.094 31.823 0.054 0.000 0.743 358 V HN 0.575 nan 8.190 nan 0.000 0.468 359 T N -3.254 111.290 114.554 -0.017 0.000 9.639 359 T HA -0.403 3.949 4.350 0.003 0.000 0.362 359 T C 0.810 175.484 174.700 -0.043 0.000 1.812 359 T CA 1.060 63.129 62.100 -0.051 0.000 2.782 359 T CB -2.294 66.541 68.868 -0.054 0.000 2.606 359 T HN 0.848 nan 8.240 nan 0.000 1.105 360 S N 1.292 116.980 115.700 -0.021 0.000 3.312 360 S HA 0.148 4.620 4.470 0.003 0.000 0.388 360 S C 0.939 175.526 174.600 -0.022 0.000 1.020 360 S CA 1.443 59.635 58.200 -0.013 0.000 1.127 360 S CB -1.681 61.512 63.200 -0.013 0.000 0.892 360 S HN 2.237 nan 8.310 nan 0.000 0.475 361 G N -0.464 108.316 108.800 -0.033 0.000 2.466 361 G HA2 0.559 4.520 3.960 0.003 0.000 0.291 361 G HA3 0.559 4.520 3.960 0.003 0.000 0.291 361 G C -1.235 173.623 174.900 -0.070 0.000 1.460 361 G CA -0.479 44.590 45.100 -0.052 0.000 0.791 361 G HN 0.748 nan 8.290 nan 0.000 0.505 362 I N -2.165 118.344 120.570 -0.102 0.000 2.689 362 I HA 0.862 5.034 4.170 0.003 0.000 0.299 362 I C -0.472 175.520 176.117 -0.207 0.000 1.059 362 I CA -1.333 59.888 61.300 -0.131 0.000 1.055 362 I CB 2.611 40.541 38.000 -0.116 0.000 1.243 362 I HN 0.538 nan 8.210 nan 0.000 0.425 363 R N 3.902 124.279 120.500 -0.206 0.000 2.387 363 R HA 0.770 5.112 4.340 0.003 0.000 0.314 363 R C -1.850 174.250 176.300 -0.334 0.000 0.958 363 R CA -0.552 55.387 56.100 -0.267 0.000 0.846 363 R CB 1.900 32.099 30.300 -0.168 0.000 1.147 363 R HN 0.693 nan 8.270 nan 0.000 0.447 364 V N 3.572 123.141 119.914 -0.574 0.000 2.487 364 V HA 0.608 4.729 4.120 0.003 0.000 0.298 364 V C 0.378 176.196 176.094 -0.461 0.000 1.028 364 V CA -0.670 61.287 62.300 -0.571 0.000 0.860 364 V CB 1.760 33.089 31.823 -0.824 0.000 0.991 364 V HN 0.954 nan 8.190 nan 0.000 0.427 365 G N 1.662 110.336 108.800 -0.210 0.000 2.489 365 G HA2 0.592 4.553 3.960 0.003 0.000 0.327 365 G HA3 0.592 4.553 3.960 0.003 0.000 0.327 365 G C 0.344 175.246 174.900 0.003 0.000 1.189 365 G CA 0.174 45.221 45.100 -0.089 0.000 0.962 365 G HN 0.753 nan 8.290 nan 0.000 0.486 366 T N -2.512 112.093 114.554 0.084 0.000 3.091 366 T HA 0.299 4.651 4.350 0.003 0.000 0.277 366 T C -1.473 173.264 174.700 0.062 0.000 0.996 366 T CA -0.240 61.906 62.100 0.077 0.000 0.897 366 T CB 1.030 69.965 68.868 0.110 0.000 1.109 366 T HN 0.267 nan 8.240 nan 0.000 0.534 367 P HA 0.279 nan 4.420 nan 0.000 0.224 367 P C 1.691 179.062 177.300 0.119 0.000 1.157 367 P CA 0.716 63.864 63.100 0.081 0.000 0.799 367 P CB -0.113 31.643 31.700 0.093 0.000 0.809 368 A N 0.512 123.354 122.820 0.036 0.000 1.897 368 A HA -0.106 4.215 4.320 0.003 0.000 0.215 368 A C 2.109 179.783 177.584 0.150 0.000 1.181 368 A CA 1.419 53.457 52.037 0.002 0.000 0.620 368 A CB -1.535 17.371 19.000 -0.157 0.000 0.821 368 A HN 0.281 nan 8.150 nan 0.000 0.443 369 I N -2.733 117.849 120.570 0.021 0.000 2.439 369 I HA -0.090 4.082 4.170 0.003 0.000 0.251 369 I C 2.025 178.211 176.117 0.115 0.000 1.139 369 I CA 1.818 63.048 61.300 -0.118 0.000 1.438 369 I CB -1.066 36.646 38.000 -0.479 0.000 1.085 369 I HN 0.071 nan 8.210 nan 0.000 0.427 370 T N 0.624 115.275 114.554 0.160 0.000 2.904 370 T HA -0.102 4.250 4.350 0.003 0.000 0.267 370 T C 1.952 176.884 174.700 0.386 0.000 1.059 370 T CA 1.433 63.679 62.100 0.244 0.000 1.137 370 T CB -0.307 68.628 68.868 0.112 0.000 0.879 370 T HN 0.258 nan 8.240 nan 0.000 0.467 371 R N 1.151 121.891 120.500 0.401 0.000 2.148 371 R HA 0.108 4.450 4.340 0.003 0.000 0.227 371 R C 2.380 178.760 176.300 0.133 0.000 1.103 371 R CA 1.145 57.360 56.100 0.192 0.000 0.983 371 R CB -0.194 30.224 30.300 0.197 0.000 0.874 371 R HN 0.262 nan 8.270 nan 0.000 0.451 372 R N -1.785 118.845 120.500 0.217 0.000 2.093 372 R HA 0.056 4.398 4.340 0.003 0.000 0.224 372 R C 0.400 176.837 176.300 0.228 0.000 1.101 372 R CA 1.303 57.520 56.100 0.196 0.000 0.979 372 R CB 0.311 30.801 30.300 0.317 0.000 0.877 372 R HN 0.402 nan 8.270 nan 0.000 0.441 373 G N -1.239 107.708 108.800 0.244 0.000 2.240 373 G HA2 -0.129 3.832 3.960 0.003 0.000 0.181 373 G HA3 -0.129 3.832 3.960 0.003 0.000 0.181 373 G C -0.333 174.507 174.900 -0.100 0.000 1.028 373 G CA -0.791 44.391 45.100 0.138 0.000 0.760 373 G HN 0.110 nan 8.290 nan 0.000 0.508 374 F N 2.064 121.898 119.950 -0.193 0.000 2.438 374 F HA 0.526 5.056 4.527 0.004 0.000 0.356 374 F C 1.125 176.845 175.800 -0.132 0.000 1.099 374 F CA -0.106 57.735 58.000 -0.265 0.000 1.185 374 F CB 0.965 39.858 39.000 -0.179 0.000 1.115 374 F HN -0.199 nan 8.300 nan 0.000 0.526 375 K N 2.428 122.807 120.400 -0.035 0.000 2.502 375 K HA 0.243 4.565 4.320 0.003 0.000 0.252 375 K C 1.080 177.684 176.600 0.007 0.000 1.043 375 K CA -0.603 55.684 56.287 -0.001 0.000 0.999 375 K CB 0.555 33.043 32.500 -0.019 0.000 1.343 375 K HN 0.575 nan 8.250 nan 0.000 0.513 376 E N 0.611 120.809 120.200 -0.003 0.000 2.118 376 E HA -0.187 4.165 4.350 0.003 0.000 0.195 376 E C 1.689 178.272 176.600 -0.028 0.000 0.992 376 E CA 1.492 57.886 56.400 -0.010 0.000 0.804 376 E CB -0.036 29.656 29.700 -0.013 0.000 0.741 376 E HN 0.584 nan 8.360 nan 0.000 0.458 377 A N 0.967 123.765 122.820 -0.038 0.000 1.969 377 A HA -0.182 4.140 4.320 0.003 0.000 0.218 377 A C 1.812 179.344 177.584 -0.087 0.000 1.169 377 A CA 1.319 53.322 52.037 -0.057 0.000 0.635 377 A CB -0.173 18.801 19.000 -0.044 0.000 0.810 377 A HN 0.062 nan 8.150 nan 0.000 0.445 378 E N -0.287 119.860 120.200 -0.088 0.000 2.230 378 E HA 0.173 4.525 4.350 0.003 0.000 0.192 378 E C 2.106 178.728 176.600 0.036 0.000 0.987 378 E CA 0.911 57.249 56.400 -0.103 0.000 0.841 378 E CB -0.265 29.246 29.700 -0.316 0.000 0.783 378 E HN 0.554 nan 8.360 nan 0.000 0.481 379 A N 0.939 123.790 122.820 0.051 0.000 1.929 379 A HA -0.134 4.187 4.320 0.003 0.000 0.216 379 A C 1.822 179.380 177.584 -0.043 0.000 1.176 379 A CA 1.162 53.225 52.037 0.043 0.000 0.628 379 A CB -0.127 18.901 19.000 0.046 0.000 0.816 379 A HN 0.031 nan 8.150 nan 0.000 0.444 380 K N -0.706 119.643 120.400 -0.084 0.000 2.167 380 K HA -0.091 4.231 4.320 0.003 0.000 0.203 380 K C 1.977 178.434 176.600 -0.238 0.000 1.052 380 K CA 1.242 57.452 56.287 -0.128 0.000 0.956 380 K CB 0.020 32.458 32.500 -0.103 0.000 0.735 380 K HN 0.498 nan 8.250 nan 0.000 0.451 381 E N 1.288 121.296 120.200 -0.321 0.000 2.072 381 E HA -0.163 4.189 4.350 0.003 0.000 0.191 381 E C 1.791 177.783 176.600 -1.013 0.000 0.985 381 E CA 0.688 56.715 56.400 -0.620 0.000 0.801 381 E CB -0.042 29.299 29.700 -0.599 0.000 0.750 381 E HN 0.101 nan 8.360 nan 0.000 0.452 382 L N 0.126 120.967 121.223 -0.636 0.000 2.056 382 L HA 0.055 4.396 4.340 0.003 0.000 0.207 382 L C 2.125 178.911 176.870 -0.140 0.000 1.078 382 L CA 2.090 56.720 54.840 -0.351 0.000 0.749 382 L CB -0.787 41.245 42.059 -0.045 0.000 0.901 382 L HN 0.172 nan 8.230 nan 0.000 0.433 383 A N -0.567 122.168 122.820 -0.142 0.000 1.969 383 A HA -0.022 4.299 4.320 0.003 0.000 0.218 383 A C 2.297 179.679 177.584 -0.336 0.000 1.169 383 A CA 1.326 53.276 52.037 -0.145 0.000 0.635 383 A CB -1.456 17.492 19.000 -0.087 0.000 0.810 383 A HN 0.529 nan 8.150 nan 0.000 0.445 384 G N -1.426 107.192 108.800 -0.304 0.000 2.408 384 G HA2 -0.186 3.776 3.960 0.003 0.000 0.217 384 G HA3 -0.186 3.776 3.960 0.003 0.000 0.217 384 G C 1.307 176.179 174.900 -0.048 0.000 1.150 384 G CA 0.854 45.814 45.100 -0.233 0.000 0.776 384 G HN 0.580 nan 8.290 nan 0.000 0.542 385 W N 0.677 121.938 121.300 -0.065 0.000 2.402 385 W HA 0.171 4.831 4.660 0.001 0.000 0.286 385 W C 2.648 179.138 176.519 -0.048 0.000 1.221 385 W CA 0.325 57.649 57.345 -0.035 0.000 1.257 385 W CB -0.849 28.612 29.460 0.001 0.000 1.120 385 W HN 0.216 nan 8.180 nan 0.000 0.551 386 M N -0.762 118.925 119.600 0.145 0.000 2.117 386 M HA -0.205 4.277 4.480 0.003 0.000 0.262 386 M C 2.071 178.350 176.300 -0.035 0.000 1.065 386 M CA 1.536 56.883 55.300 0.078 0.000 1.114 386 M CB -0.851 31.837 32.600 0.147 0.000 1.361 386 M HN -0.162 nan 8.290 nan 0.000 0.408 387 C N 0.560 119.746 119.300 -0.191 0.000 2.435 387 C HA -0.112 4.349 4.460 0.003 0.000 0.279 387 C C 2.151 177.135 174.990 -0.010 0.000 1.321 387 C CA 0.593 59.476 59.018 -0.225 0.000 1.752 387 C CB -1.065 26.501 27.740 -0.291 0.000 1.959 387 C HN 0.530 nan 8.230 nan 0.000 0.500 388 D N 0.840 121.262 120.400 0.036 0.000 2.144 388 D HA -0.097 4.544 4.640 0.003 0.000 0.199 388 D C 2.143 178.483 176.300 0.068 0.000 0.984 388 D CA 1.098 55.143 54.000 0.075 0.000 0.834 388 D CB -0.317 40.546 40.800 0.106 0.000 0.955 388 D HN 0.314 nan 8.370 nan 0.000 0.465 389 V N 0.811 120.761 119.914 0.060 0.000 2.453 389 V HA -0.140 3.982 4.120 0.003 0.000 0.247 389 V C 2.541 178.674 176.094 0.065 0.000 1.048 389 V CA 0.897 63.229 62.300 0.054 0.000 1.049 389 V CB -0.349 31.505 31.823 0.051 0.000 0.672 389 V HN 0.162 nan 8.190 nan 0.000 0.457 390 L N -0.312 120.951 121.223 0.067 0.000 2.217 390 L HA -0.092 4.250 4.340 0.003 0.000 0.211 390 L C 2.259 179.247 176.870 0.197 0.000 1.107 390 L CA 1.053 55.962 54.840 0.115 0.000 0.783 390 L CB -0.569 41.515 42.059 0.042 0.000 0.919 390 L HN 0.328 nan 8.230 nan 0.000 0.442 391 D N -0.205 120.308 120.400 0.189 0.000 2.091 391 D HA -0.074 4.568 4.640 0.003 0.000 0.199 391 D C 0.945 177.305 176.300 0.101 0.000 0.980 391 D CA 1.129 55.228 54.000 0.165 0.000 0.831 391 D CB 0.040 40.925 40.800 0.141 0.000 0.987 391 D HN 0.105 nan 8.370 nan 0.000 0.460 392 S N 0.687 116.434 115.700 0.079 0.000 3.158 392 S HA 0.195 4.666 4.470 0.003 0.000 0.215 392 S C 1.029 175.660 174.600 0.052 0.000 1.359 392 S CA -0.358 57.875 58.200 0.055 0.000 0.974 392 S CB 0.709 63.934 63.200 0.042 0.000 1.336 392 S HN 0.083 nan 8.310 nan 0.000 0.488 393 I N 3.049 123.654 120.570 0.057 0.000 2.439 393 I HA -0.134 4.038 4.170 0.003 0.000 0.251 393 I C 1.395 177.535 176.117 0.038 0.000 1.139 393 I CA 1.386 62.718 61.300 0.053 0.000 1.438 393 I CB 0.099 38.136 38.000 0.063 0.000 1.085 393 I HN 0.532 nan 8.210 nan 0.000 0.427 394 N N -1.450 117.270 118.700 0.033 0.000 2.205 394 N HA 0.031 4.773 4.740 0.003 0.000 0.201 394 N C 0.206 175.728 175.510 0.020 0.000 1.128 394 N CA -0.089 52.976 53.050 0.025 0.000 0.867 394 N CB -0.469 38.031 38.487 0.023 0.000 0.996 394 N HN 0.167 nan 8.380 nan 0.000 0.503 395 D N 1.428 121.841 120.400 0.021 0.000 2.338 395 D HA 0.016 4.657 4.640 0.003 0.000 0.255 395 D C 0.340 176.647 176.300 0.011 0.000 1.237 395 D CA 0.088 54.097 54.000 0.016 0.000 0.883 395 D CB 0.899 41.710 40.800 0.018 0.000 1.087 395 D HN 0.060 nan 8.370 nan 0.000 0.485 396 E N 2.749 122.954 120.200 0.007 0.000 2.208 396 E HA -0.107 4.244 4.350 0.003 0.000 0.193 396 E C 1.678 178.276 176.600 -0.004 0.000 0.988 396 E CA 0.431 56.833 56.400 0.003 0.000 0.828 396 E CB 0.028 29.729 29.700 0.003 0.000 0.763 396 E HN 0.619 nan 8.360 nan 0.000 0.478 397 A N 0.989 123.806 122.820 -0.004 0.000 1.930 397 A HA -0.119 4.202 4.320 0.003 0.000 0.217 397 A C 2.548 180.123 177.584 -0.016 0.000 1.175 397 A CA 1.226 53.257 52.037 -0.009 0.000 0.627 397 A CB -0.509 18.488 19.000 -0.006 0.000 0.815 397 A HN 0.132 nan 8.150 nan 0.000 0.443 398 V N 0.325 120.234 119.914 -0.009 0.000 2.427 398 V HA -0.249 3.872 4.120 0.003 0.000 0.248 398 V C 2.370 178.449 176.094 -0.025 0.000 1.051 398 V CA 1.915 64.209 62.300 -0.011 0.000 1.048 398 V CB -0.795 31.033 31.823 0.007 0.000 0.666 398 V HN 0.580 nan 8.190 nan 0.000 0.456 399 I N 0.001 120.561 120.570 -0.017 0.000 2.286 399 I HA -0.217 3.955 4.170 0.003 0.000 0.248 399 I C 2.492 178.580 176.117 -0.047 0.000 1.115 399 I CA 1.613 62.899 61.300 -0.023 0.000 1.392 399 I CB -0.472 37.524 38.000 -0.007 0.000 1.065 399 I HN 0.345 nan 8.210 nan 0.000 0.418 400 E N 0.473 120.647 120.200 -0.044 0.000 2.208 400 E HA -0.121 4.230 4.350 0.003 0.000 0.193 400 E C 2.312 178.862 176.600 -0.083 0.000 0.988 400 E CA 0.425 56.791 56.400 -0.056 0.000 0.828 400 E CB 0.028 29.705 29.700 -0.039 0.000 0.763 400 E HN 0.357 nan 8.360 nan 0.000 0.478 401 R N 0.601 121.050 120.500 -0.085 0.000 2.081 401 R HA -0.096 4.246 4.340 0.003 0.000 0.235 401 R C 2.240 178.418 176.300 -0.204 0.000 1.131 401 R CA 0.864 56.895 56.100 -0.115 0.000 0.960 401 R CB -0.259 29.990 30.300 -0.084 0.000 0.856 401 R HN 0.215 nan 8.270 nan 0.000 0.436 402 I N 1.013 121.453 120.570 -0.217 0.000 2.286 402 I HA -0.211 3.961 4.170 0.003 0.000 0.245 402 I C 2.424 178.329 176.117 -0.352 0.000 1.104 402 I CA 1.030 62.115 61.300 -0.358 0.000 1.397 402 I CB -0.951 36.924 38.000 -0.208 0.000 1.072 402 I HN 0.158 nan 8.210 nan 0.000 0.417 403 K N 1.124 121.400 120.400 -0.205 0.000 2.063 403 K HA -0.179 4.143 4.320 0.003 0.000 0.208 403 K C 2.126 178.618 176.600 -0.180 0.000 1.048 403 K CA 1.712 57.898 56.287 -0.168 0.000 0.928 403 K CB -0.346 32.086 32.500 -0.113 0.000 0.713 403 K HN 0.372 nan 8.250 nan 0.000 0.442 404 G N 1.095 109.788 108.800 -0.179 0.000 2.422 404 G HA2 -0.241 3.721 3.960 0.003 0.000 0.218 404 G HA3 -0.241 3.721 3.960 0.003 0.000 0.218 404 G C 1.280 176.065 174.900 -0.191 0.000 1.146 404 G CA 0.773 45.782 45.100 -0.151 0.000 0.769 404 G HN 0.315 nan 8.290 nan 0.000 0.547 405 K N -0.121 120.072 120.400 -0.345 0.000 2.155 405 K HA 0.080 4.402 4.320 0.003 0.000 0.203 405 K C 2.517 178.885 176.600 -0.386 0.000 1.052 405 K CA 0.608 56.609 56.287 -0.476 0.000 0.948 405 K CB -0.079 31.802 32.500 -1.032 0.000 0.728 405 K HN 0.207 nan 8.250 nan 0.000 0.448 406 V N 1.801 121.507 119.914 -0.347 0.000 2.358 406 V HA -0.206 3.915 4.120 0.003 0.000 0.246 406 V C 2.136 178.235 176.094 0.008 0.000 1.047 406 V CA 1.491 63.748 62.300 -0.073 0.000 1.035 406 V CB -0.341 31.441 31.823 -0.069 0.000 0.658 406 V HN 0.260 nan 8.190 nan 0.000 0.452 407 L N 0.065 121.257 121.223 -0.052 0.000 2.131 407 L HA -0.198 4.143 4.340 0.003 0.000 0.210 407 L C 2.246 179.127 176.870 0.018 0.000 1.092 407 L CA 1.927 56.756 54.840 -0.019 0.000 0.759 407 L CB -0.488 41.544 42.059 -0.045 0.000 0.903 407 L HN 0.438 nan 8.230 nan 0.000 0.435 408 D N 0.265 120.673 120.400 0.013 0.000 2.103 408 D HA -0.201 4.440 4.640 0.003 0.000 0.199 408 D C 2.165 178.527 176.300 0.103 0.000 0.978 408 D CA 0.893 54.917 54.000 0.040 0.000 0.829 408 D CB 0.088 40.903 40.800 0.025 0.000 0.981 408 D HN 0.246 nan 8.370 nan 0.000 0.464 409 I N -0.284 120.398 120.570 0.187 0.000 2.493 409 I HA -0.200 3.971 4.170 0.003 0.000 0.254 409 I C 1.541 177.855 176.117 0.328 0.000 1.160 409 I CA 0.583 62.065 61.300 0.305 0.000 1.445 409 I CB 0.087 38.357 38.000 0.450 0.000 1.086 409 I HN 0.244 nan 8.210 nan 0.000 0.433 410 C N 0.543 119.996 119.300 0.255 0.000 2.450 410 C HA 0.030 4.491 4.460 0.003 0.000 0.279 410 C C 2.985 178.058 174.990 0.139 0.000 1.335 410 C CA 0.829 59.981 59.018 0.224 0.000 1.749 410 C CB -1.185 26.651 27.740 0.160 0.000 1.963 410 C HN 0.651 nan 8.230 nan 0.000 0.501 411 A N 0.265 123.138 122.820 0.088 0.000 2.014 411 A HA -0.085 4.237 4.320 0.003 0.000 0.218 411 A C 2.242 179.820 177.584 -0.010 0.000 1.163 411 A CA 0.994 53.052 52.037 0.035 0.000 0.652 411 A CB -0.385 18.627 19.000 0.020 0.000 0.808 411 A HN 0.642 nan 8.150 nan 0.000 0.449 412 R N -2.089 118.395 120.500 -0.027 0.000 2.093 412 R HA 0.019 4.360 4.340 0.003 0.000 0.224 412 R C -0.410 175.644 176.300 -0.409 0.000 1.101 412 R CA 0.750 56.719 56.100 -0.219 0.000 0.979 412 R CB -0.048 30.104 30.300 -0.248 0.000 0.877 412 R HN 0.566 nan 8.270 nan 0.000 0.441 413 Y N 1.554 121.840 120.300 -0.023 0.000 2.712 413 Y HA 0.315 4.869 4.550 0.006 0.000 0.328 413 Y C -2.172 173.745 175.900 0.028 0.000 0.995 413 Y CA -2.994 55.093 58.100 -0.022 0.000 1.283 413 Y CB 1.088 39.490 38.460 -0.097 0.000 1.092 413 Y HN 0.008 nan 8.280 nan 0.000 0.519 414 P HA 0.133 nan 4.420 nan 0.000 0.279 414 P C 0.667 177.947 177.300 -0.035 0.000 1.252 414 P CA -0.250 62.871 63.100 0.036 0.000 0.811 414 P CB 2.465 34.176 31.700 0.018 0.000 1.035 415 V N 1.021 120.841 119.914 -0.157 0.000 2.255 415 V HA -0.141 3.981 4.120 0.003 0.000 0.243 415 V C 0.524 176.308 176.094 -0.516 0.000 1.038 415 V CA 1.684 63.706 62.300 -0.465 0.000 1.008 415 V CB -1.217 30.142 31.823 -0.772 0.000 0.645 415 V HN 0.445 nan 8.190 nan 0.000 0.449 416 Y N 0.142 120.390 120.300 -0.086 0.000 2.478 416 Y HA 0.707 5.257 4.550 -0.001 0.000 0.329 416 Y C 0.468 176.356 175.900 -0.020 0.000 0.967 416 Y CA -0.563 57.513 58.100 -0.040 0.000 1.255 416 Y CB 0.449 38.890 38.460 -0.031 0.000 1.103 416 Y HN 0.166 nan 8.280 nan 0.000 0.497 417 A N 0.000 122.875 122.820 0.092 0.000 2.254 417 A HA 0.000 4.322 4.320 0.003 0.000 0.244 417 A CA 0.000 52.070 52.037 0.055 0.000 0.836 417 A CB 0.000 19.016 19.000 0.027 0.000 0.831 417 A HN 0.000 nan 8.150 nan 0.000 0.486