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 1yqq_1_B DATA FIRST_RESID 5 DATA SEQUENCE QFSHNPLFCI DIIKTYKPDF TPRVAFILGS GLGALADQIE NAVAISYEKL DATA SEQUENCE PGFPVSTVHG HAGELVLGHL QGVPVVCMKG RGHFYEGRGM TIMTDAIRTF DATA SEQUENCE KLLGCELLFC TNAAGSLRPE VGAGSLVALK DHINTMPGTP MVGLNDDRFG DATA SEQUENCE ERFFSLANAY DAEYRALLQK VAKEEGFPLT EGVFVSYPGP NFETAAEIRM DATA SEQUENCE MQIIGGDVVG MSVVPEVISA RHCDLKVVAV SAITNMAEGL SDVKLSHAQT DATA SEQUENCE LAAAELSKQN FINLICGFLR KIA 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.582 176.000 -0.696 0.000 1.003 5 Q CA 0.000 55.461 55.803 -0.570 0.000 1.022 5 Q CB 0.000 28.613 28.738 -0.208 0.000 1.108 6 F N 0.614 120.562 119.950 -0.003 0.000 2.497 6 F HA 0.537 5.063 4.527 -0.001 0.000 0.331 6 F C 1.004 176.729 175.800 -0.124 0.000 1.060 6 F CA -0.927 57.029 58.000 -0.073 0.000 0.989 6 F CB 1.749 40.681 39.000 -0.114 0.000 1.245 6 F HN 0.438 nan 8.300 nan 0.000 0.486 7 S N 0.375 116.108 115.700 0.054 0.000 2.531 7 S HA 0.107 4.576 4.470 -0.000 0.000 0.279 7 S C 0.323 174.797 174.600 -0.210 0.000 1.305 7 S CA -0.337 57.844 58.200 -0.032 0.000 1.058 7 S CB -0.016 63.160 63.200 -0.041 0.000 0.899 7 S HN 0.623 nan 8.310 nan 0.000 0.493 8 H N 4.168 123.153 119.070 -0.140 0.000 2.594 8 H HA 0.176 4.732 4.556 -0.000 0.000 0.279 8 H C 1.007 175.897 175.328 -0.731 0.000 1.042 8 H CA -0.193 55.596 56.048 -0.432 0.000 1.177 8 H CB 0.306 29.683 29.762 -0.643 0.000 1.524 8 H HN 0.581 nan 8.280 nan 0.000 0.537 9 N N 1.425 119.985 118.700 -0.234 0.000 2.094 9 N HA -0.122 4.618 4.740 -0.000 0.000 0.191 9 N C -0.961 174.544 175.510 -0.007 0.000 1.023 9 N CA 1.081 54.130 53.050 -0.003 0.000 0.857 9 N CB -1.179 37.358 38.487 0.084 0.000 1.013 9 N HN 0.376 nan 8.380 nan 0.000 0.426 10 P HA -0.032 nan 4.420 nan 0.000 0.217 10 P C 1.467 178.803 177.300 0.060 0.000 1.150 10 P CA 0.641 63.747 63.100 0.010 0.000 0.832 10 P CB 0.085 31.766 31.700 -0.030 0.000 0.787 11 L N -2.004 119.211 121.223 -0.013 0.000 2.083 11 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 11 L C 2.300 179.234 176.870 0.106 0.000 1.083 11 L CA 1.803 56.651 54.840 0.014 0.000 0.752 11 L CB -1.537 40.497 42.059 -0.042 0.000 0.899 11 L HN -0.036 nan 8.230 nan 0.000 0.433 12 F N -2.109 117.920 119.950 0.132 0.000 2.186 12 F HA -0.240 4.287 4.527 -0.000 0.000 0.299 12 F C 2.561 178.422 175.800 0.101 0.000 1.090 12 F CA 0.509 58.573 58.000 0.106 0.000 1.307 12 F CB -0.713 38.346 39.000 0.099 0.000 1.019 12 F HN 0.103 nan 8.300 nan 0.000 0.489 13 C N 0.209 119.682 119.300 0.288 0.000 2.440 13 C HA -0.144 4.316 4.460 -0.000 0.000 0.278 13 C C 2.741 177.839 174.990 0.179 0.000 1.295 13 C CA 0.086 59.228 59.018 0.208 0.000 1.738 13 C CB -0.925 26.941 27.740 0.210 0.000 1.987 13 C HN 0.370 nan 8.230 nan 0.000 0.492 14 I N 1.506 122.180 120.570 0.173 0.000 2.091 14 I HA -0.188 3.982 4.170 -0.000 0.000 0.239 14 I C 2.197 178.407 176.117 0.154 0.000 1.061 14 I CA 1.920 63.314 61.300 0.156 0.000 1.317 14 I CB -1.539 36.542 38.000 0.135 0.000 1.031 14 I HN 0.338 nan 8.210 nan 0.000 0.401 15 D N 0.556 121.052 120.400 0.160 0.000 2.144 15 D HA -0.132 4.507 4.640 -0.000 0.000 0.199 15 D C 2.356 178.741 176.300 0.142 0.000 0.984 15 D CA 1.062 55.148 54.000 0.143 0.000 0.834 15 D CB -0.143 40.747 40.800 0.149 0.000 0.955 15 D HN 0.346 nan 8.370 nan 0.000 0.465 16 I N 0.497 121.166 120.570 0.165 0.000 2.315 16 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 16 I C 2.279 178.537 176.117 0.235 0.000 1.117 16 I CA 0.648 62.059 61.300 0.184 0.000 1.404 16 I CB -0.055 38.044 38.000 0.165 0.000 1.071 16 I HN -0.047 nan 8.210 nan 0.000 0.419 17 I N 0.515 121.196 120.570 0.186 0.000 2.394 17 I HA -0.251 3.918 4.170 -0.000 0.000 0.251 17 I C 2.355 178.583 176.117 0.185 0.000 1.136 17 I CA 1.220 62.633 61.300 0.188 0.000 1.425 17 I CB -0.295 37.799 38.000 0.156 0.000 1.079 17 I HN 0.125 nan 8.210 nan 0.000 0.425 18 K N 0.081 120.571 120.400 0.150 0.000 2.152 18 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 18 K C 2.059 178.705 176.600 0.077 0.000 1.048 18 K CA 1.596 57.953 56.287 0.117 0.000 0.933 18 K CB -0.257 32.301 32.500 0.097 0.000 0.721 18 K HN 0.306 nan 8.250 nan 0.000 0.447 19 T N 0.117 114.707 114.554 0.060 0.000 2.777 19 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 19 T C 1.365 175.968 174.700 -0.162 0.000 1.040 19 T CA 1.290 63.343 62.100 -0.078 0.000 1.141 19 T CB -0.174 68.598 68.868 -0.160 0.000 0.868 19 T HN 0.236 nan 8.240 nan 0.000 0.444 20 Y N 0.376 120.673 120.300 -0.005 0.000 2.490 20 Y HA 0.352 4.901 4.550 -0.000 0.000 0.285 20 Y C 1.078 176.948 175.900 -0.050 0.000 1.117 20 Y CA 0.211 58.294 58.100 -0.028 0.000 1.262 20 Y CB 0.436 38.873 38.460 -0.038 0.000 1.043 20 Y HN -0.072 nan 8.280 nan 0.000 0.553 21 K N 1.110 121.568 120.400 0.096 0.000 2.950 21 K HA 0.261 4.581 4.320 -0.000 0.000 0.199 21 K C -3.158 173.489 176.600 0.079 0.000 1.144 21 K CA -2.176 54.111 56.287 -0.000 0.000 0.983 21 K CB 0.702 33.112 32.500 -0.149 0.000 1.187 21 K HN -0.189 nan 8.250 nan 0.000 0.595 22 P HA 0.144 nan 4.420 nan 0.000 0.274 22 P C -0.855 176.538 177.300 0.154 0.000 1.231 22 P CA 0.234 63.396 63.100 0.103 0.000 0.790 22 P CB 0.531 32.266 31.700 0.059 0.000 0.951 23 D N -0.547 119.941 120.400 0.147 0.000 2.697 23 D HA -0.239 4.400 4.640 -0.000 0.000 0.235 23 D C -0.752 175.693 176.300 0.242 0.000 1.167 23 D CA 1.165 55.256 54.000 0.152 0.000 0.656 23 D CB -1.421 39.449 40.800 0.115 0.000 1.025 23 D HN 0.361 nan 8.370 nan 0.000 0.419 24 F N 0.536 120.524 119.950 0.063 0.000 2.536 24 F HA 0.317 4.844 4.527 -0.001 0.000 0.322 24 F C -0.509 175.322 175.800 0.052 0.000 1.144 24 F CA -0.398 57.639 58.000 0.063 0.000 0.924 24 F CB 1.779 40.812 39.000 0.056 0.000 1.181 24 F HN -0.240 nan 8.300 nan 0.000 0.438 25 T N 7.619 121.903 114.554 -0.451 0.000 3.060 25 T HA 0.319 4.669 4.350 -0.000 0.000 0.367 25 T C -2.739 171.632 174.700 -0.548 0.000 1.229 25 T CA -1.186 60.712 62.100 -0.336 0.000 1.104 25 T CB 0.807 69.589 68.868 -0.143 0.000 1.083 25 T HN 0.324 nan 8.240 nan 0.000 0.524 26 P HA 0.284 nan 4.420 nan 0.000 0.271 26 P C 0.375 177.557 177.300 -0.195 0.000 1.218 26 P CA -0.421 62.409 63.100 -0.449 0.000 0.780 26 P CB 1.652 33.251 31.700 -0.169 0.000 0.901 27 R N 0.891 121.308 120.500 -0.139 0.000 2.167 27 R HA 0.201 4.541 4.340 -0.000 0.000 0.201 27 R C 0.048 176.308 176.300 -0.066 0.000 1.024 27 R CA 0.458 56.514 56.100 -0.074 0.000 1.053 27 R CB 0.399 30.671 30.300 -0.047 0.000 0.987 27 R HN 0.330 nan 8.270 nan 0.000 0.493 28 V N 1.174 121.053 119.914 -0.058 0.000 2.495 28 V HA 0.517 4.636 4.120 -0.000 0.000 0.298 28 V C -0.555 175.429 176.094 -0.184 0.000 1.031 28 V CA -0.981 61.247 62.300 -0.121 0.000 0.871 28 V CB 1.595 33.390 31.823 -0.047 0.000 0.988 28 V HN 0.153 nan 8.190 nan 0.000 0.432 29 A N 4.853 127.437 122.820 -0.393 0.000 2.271 29 A HA 0.873 5.193 4.320 -0.000 0.000 0.317 29 A C -1.048 176.185 177.584 -0.585 0.000 1.245 29 A CA -0.264 51.395 52.037 -0.629 0.000 0.857 29 A CB 0.340 18.594 19.000 -1.243 0.000 1.175 29 A HN 0.602 nan 8.150 nan 0.000 0.512 30 F N 1.357 121.128 119.950 -0.299 0.000 2.458 30 F HA 0.601 5.128 4.527 -0.001 0.000 0.330 30 F C 0.265 176.038 175.800 -0.044 0.000 1.082 30 F CA -0.516 57.406 58.000 -0.130 0.000 0.995 30 F CB 1.956 40.870 39.000 -0.144 0.000 1.170 30 F HN 0.345 nan 8.300 nan 0.000 0.478 31 I N 4.501 125.198 120.570 0.212 0.000 2.420 31 I HA 0.261 4.430 4.170 -0.000 0.000 0.282 31 I C -1.094 175.116 176.117 0.156 0.000 1.019 31 I CA -0.405 61.017 61.300 0.203 0.000 1.130 31 I CB 1.110 39.214 38.000 0.175 0.000 1.262 31 I HN 0.300 nan 8.210 nan 0.000 0.454 32 L N 6.207 127.492 121.223 0.102 0.000 2.261 32 L HA 0.449 4.789 4.340 -0.000 0.000 0.289 32 L C 1.149 178.001 176.870 -0.030 0.000 1.059 32 L CA -0.291 54.542 54.840 -0.011 0.000 0.816 32 L CB 0.796 42.808 42.059 -0.080 0.000 1.191 32 L HN 0.630 nan 8.230 nan 0.000 0.431 33 G N 2.237 111.035 108.800 -0.004 0.000 2.468 33 G HA2 0.089 4.049 3.960 -0.000 0.000 0.264 33 G HA3 0.089 4.049 3.960 -0.000 0.000 0.264 33 G C -0.030 174.790 174.900 -0.133 0.000 1.460 33 G CA -0.537 44.579 45.100 0.027 0.000 1.060 33 G HN 0.585 nan 8.290 nan 0.000 0.543 34 S N -0.377 115.332 115.700 0.014 0.000 2.515 34 S HA 0.392 4.862 4.470 -0.000 0.000 0.285 34 S C 1.357 175.956 174.600 -0.003 0.000 1.265 34 S CA 0.683 58.902 58.200 0.031 0.000 1.079 34 S CB 0.533 63.873 63.200 0.233 0.000 0.877 34 S HN 1.894 nan 8.310 nan 0.000 0.493 35 G N 2.524 111.299 108.800 -0.041 0.000 2.336 35 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.233 35 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.233 35 G C 0.548 175.405 174.900 -0.071 0.000 1.053 35 G CA 0.079 45.154 45.100 -0.042 0.000 0.625 35 G HN 0.616 nan 8.290 nan 0.000 0.511 36 L N 2.311 123.471 121.223 -0.105 0.000 2.693 36 L HA 0.282 4.622 4.340 -0.000 0.000 0.242 36 L C 2.670 179.437 176.870 -0.170 0.000 1.157 36 L CA 0.560 55.295 54.840 -0.174 0.000 0.929 36 L CB -0.500 41.386 42.059 -0.288 0.000 1.103 36 L HN 0.372 nan 8.230 nan 0.000 0.430 37 G N 0.298 109.022 108.800 -0.126 0.000 2.440 37 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 37 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 37 G C 1.807 176.636 174.900 -0.119 0.000 1.154 37 G CA 0.762 45.792 45.100 -0.115 0.000 0.767 37 G HN 0.482 nan 8.290 nan 0.000 0.552 38 A N 0.465 123.222 122.820 -0.105 0.000 2.023 38 A HA -0.153 4.166 4.320 -0.000 0.000 0.223 38 A C 2.327 179.840 177.584 -0.117 0.000 1.180 38 A CA 1.967 53.946 52.037 -0.095 0.000 0.659 38 A CB -0.418 18.535 19.000 -0.079 0.000 0.817 38 A HN 0.533 nan 8.150 nan 0.000 0.466 39 L N -0.488 120.639 121.223 -0.161 0.000 2.046 39 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 39 L C 2.624 179.379 176.870 -0.192 0.000 1.077 39 L CA 2.196 56.917 54.840 -0.199 0.000 0.747 39 L CB -0.897 40.984 42.059 -0.297 0.000 0.896 39 L HN 0.336 nan 8.230 nan 0.000 0.432 40 A N -0.968 121.744 122.820 -0.180 0.000 2.076 40 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 40 A C 1.876 179.393 177.584 -0.111 0.000 1.160 40 A CA 1.674 53.621 52.037 -0.151 0.000 0.653 40 A CB -0.794 18.133 19.000 -0.122 0.000 0.801 40 A HN 0.581 nan 8.150 nan 0.000 0.455 41 D N -0.367 119.973 120.400 -0.100 0.000 2.263 41 D HA -0.129 4.511 4.640 -0.000 0.000 0.208 41 D C 1.577 177.837 176.300 -0.066 0.000 0.971 41 D CA 1.138 55.093 54.000 -0.074 0.000 0.867 41 D CB -0.158 40.603 40.800 -0.065 0.000 0.929 41 D HN 0.656 nan 8.370 nan 0.000 0.492 42 Q N -0.100 119.653 119.800 -0.079 0.000 2.360 42 Q HA 0.189 4.528 4.340 -0.000 0.000 0.202 42 Q C 0.403 176.371 176.000 -0.055 0.000 0.915 42 Q CA -0.162 55.603 55.803 -0.063 0.000 0.943 42 Q CB 0.793 29.489 28.738 -0.069 0.000 1.064 42 Q HN 0.271 nan 8.270 nan 0.000 0.511 43 I N 2.208 122.740 120.570 -0.064 0.000 2.533 43 I HA -0.037 4.133 4.170 -0.000 0.000 0.284 43 I C 0.432 176.547 176.117 -0.003 0.000 1.109 43 I CA 0.105 61.381 61.300 -0.040 0.000 1.412 43 I CB 0.503 38.468 38.000 -0.059 0.000 1.396 43 I HN 0.068 nan 8.210 nan 0.000 0.543 44 E N 6.003 126.230 120.200 0.044 0.000 2.417 44 E HA -0.014 4.336 4.350 -0.000 0.000 0.261 44 E C -0.154 176.490 176.600 0.073 0.000 1.000 44 E CA 0.178 56.618 56.400 0.067 0.000 0.919 44 E CB 0.068 29.835 29.700 0.111 0.000 0.955 44 E HN 0.526 nan 8.360 nan 0.000 0.455 45 N N 1.205 119.926 118.700 0.035 0.000 2.696 45 N HA -0.236 4.504 4.740 -0.000 0.000 0.256 45 N C -1.049 174.450 175.510 -0.019 0.000 1.031 45 N CA 0.230 53.291 53.050 0.018 0.000 0.730 45 N CB -0.637 37.879 38.487 0.049 0.000 0.894 45 N HN 0.521 nan 8.380 nan 0.000 0.544 46 A N 0.340 123.142 122.820 -0.030 0.000 2.451 46 A HA 0.446 4.765 4.320 -0.000 0.000 0.266 46 A C 0.418 177.962 177.584 -0.066 0.000 1.119 46 A CA -0.009 51.994 52.037 -0.057 0.000 0.786 46 A CB 0.616 19.587 19.000 -0.050 0.000 1.061 46 A HN 0.195 nan 8.150 nan 0.000 0.503 47 V N 2.654 122.511 119.914 -0.095 0.000 2.444 47 V HA 0.601 4.720 4.120 -0.000 0.000 0.294 47 V C 0.441 176.478 176.094 -0.094 0.000 1.022 47 V CA -0.245 62.008 62.300 -0.078 0.000 0.850 47 V CB 1.371 33.146 31.823 -0.080 0.000 0.992 47 V HN 1.124 nan 8.190 nan 0.000 0.426 48 A N 6.725 129.489 122.820 -0.092 0.000 2.276 48 A HA 0.882 5.202 4.320 -0.000 0.000 0.316 48 A C -0.620 176.845 177.584 -0.197 0.000 1.229 48 A CA -0.425 51.536 52.037 -0.128 0.000 0.851 48 A CB 0.438 19.372 19.000 -0.111 0.000 1.165 48 A HN 0.785 nan 8.150 nan 0.000 0.513 49 I N 2.212 122.634 120.570 -0.247 0.000 2.410 49 I HA 0.223 4.392 4.170 -0.000 0.000 0.286 49 I C 0.634 176.584 176.117 -0.279 0.000 1.009 49 I CA -0.451 60.629 61.300 -0.367 0.000 1.111 49 I CB 1.910 39.640 38.000 -0.449 0.000 1.262 49 I HN 0.629 nan 8.210 nan 0.000 0.443 50 S N 4.288 119.841 115.700 -0.246 0.000 2.560 50 S HA 0.058 4.528 4.470 -0.000 0.000 0.284 50 S C 1.039 175.583 174.600 -0.092 0.000 1.327 50 S CA 0.080 58.164 58.200 -0.193 0.000 1.055 50 S CB 0.376 63.499 63.200 -0.127 0.000 0.868 50 S HN 0.428 nan 8.310 nan 0.000 0.506 51 Y N 2.311 122.546 120.300 -0.107 0.000 2.403 51 Y HA -0.039 4.511 4.550 -0.001 0.000 0.291 51 Y C 2.174 178.048 175.900 -0.043 0.000 1.143 51 Y CA 0.982 59.031 58.100 -0.085 0.000 1.257 51 Y CB -0.763 37.737 38.460 0.066 0.000 0.984 51 Y HN 0.765 nan 8.280 nan 0.000 0.550 52 E N -0.024 120.239 120.200 0.105 0.000 2.401 52 E HA -0.161 4.189 4.350 -0.000 0.000 0.199 52 E C 1.404 178.022 176.600 0.031 0.000 1.023 52 E CA 0.810 57.248 56.400 0.064 0.000 0.859 52 E CB -0.109 29.612 29.700 0.035 0.000 0.780 52 E HN 0.453 nan 8.360 nan 0.000 0.523 53 K N 0.152 120.548 120.400 -0.007 0.000 2.358 53 K HA 0.187 4.507 4.320 -0.000 0.000 0.197 53 K C -0.064 176.525 176.600 -0.020 0.000 1.025 53 K CA 0.039 56.311 56.287 -0.024 0.000 1.104 53 K CB 0.637 33.084 32.500 -0.087 0.000 0.855 53 K HN -0.014 nan 8.250 nan 0.000 0.531 54 L N 3.248 124.459 121.223 -0.019 0.000 2.324 54 L HA 0.330 4.670 4.340 -0.000 0.000 0.274 54 L C -2.424 174.526 176.870 0.133 0.000 1.012 54 L CA -2.326 52.508 54.840 -0.010 0.000 0.859 54 L CB 1.139 43.009 42.059 -0.315 0.000 1.224 54 L HN -0.173 nan 8.230 nan 0.000 0.429 55 P HA -0.009 nan 4.420 nan 0.000 0.262 55 P C 0.946 178.361 177.300 0.192 0.000 1.182 55 P CA 1.000 64.210 63.100 0.183 0.000 0.761 55 P CB 1.073 32.924 31.700 0.253 0.000 0.795 56 G N 2.138 111.008 108.800 0.116 0.000 2.241 56 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 56 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 56 G C -0.007 174.853 174.900 -0.067 0.000 0.998 56 G CA -0.454 44.654 45.100 0.014 0.000 0.621 56 G HN 0.426 nan 8.290 nan 0.000 0.519 57 F N 1.928 121.774 119.950 -0.174 0.000 2.459 57 F HA 0.483 5.010 4.527 -0.000 0.000 0.346 57 F C -1.451 174.171 175.800 -0.296 0.000 1.128 57 F CA -1.570 56.223 58.000 -0.345 0.000 1.268 57 F CB 0.904 39.634 39.000 -0.450 0.000 1.161 57 F HN -0.185 nan 8.300 nan 0.000 0.583 58 P HA -0.017 nan 4.420 nan 0.000 0.238 58 P C -0.525 176.867 177.300 0.152 0.000 1.679 58 P CA 0.118 63.155 63.100 -0.104 0.000 1.080 58 P CB -0.407 31.198 31.700 -0.158 0.000 1.961 59 V N 1.673 121.701 119.914 0.189 0.000 2.539 59 V HA -0.127 3.992 4.120 -0.000 0.000 0.294 59 V C 1.320 177.539 176.094 0.209 0.000 0.994 59 V CA 0.750 63.206 62.300 0.260 0.000 1.169 59 V CB -0.456 31.453 31.823 0.144 0.000 0.898 59 V HN 0.416 nan 8.190 nan 0.000 0.471 60 S N 4.414 120.273 115.700 0.265 0.000 2.559 60 S HA 0.114 4.583 4.470 -0.000 0.000 0.282 60 S C 1.076 175.742 174.600 0.110 0.000 1.336 60 S CA 0.461 58.782 58.200 0.202 0.000 1.037 60 S CB 0.581 63.914 63.200 0.221 0.000 0.853 60 S HN 1.163 nan 8.310 nan 0.000 0.523 61 T N -0.019 114.586 114.554 0.086 0.000 3.412 61 T HA 0.311 4.661 4.350 -0.000 0.000 0.305 61 T C -0.537 174.165 174.700 0.004 0.000 0.892 61 T CA -0.327 61.789 62.100 0.028 0.000 0.936 61 T CB -0.329 68.552 68.868 0.023 0.000 1.202 61 T HN 0.335 nan 8.240 nan 0.000 0.621 62 V N 2.431 122.379 119.914 0.056 0.000 2.604 62 V HA 0.505 4.625 4.120 -0.000 0.000 0.305 62 V C -0.431 175.792 176.094 0.215 0.000 1.043 62 V CA -1.082 61.247 62.300 0.048 0.000 0.888 62 V CB 1.449 33.255 31.823 -0.027 0.000 0.995 62 V HN 0.423 nan 8.190 nan 0.000 0.429 63 H N 2.586 121.755 119.070 0.166 0.000 2.928 63 H HA 0.374 4.930 4.556 -0.001 0.000 0.338 63 H C 1.271 176.899 175.328 0.499 0.000 1.047 63 H CA 1.428 57.649 56.048 0.288 0.000 1.435 63 H CB 0.997 30.930 29.762 0.285 0.000 1.428 63 H HN 1.017 nan 8.280 nan 0.000 0.590 64 G N 3.330 112.410 108.800 0.467 0.000 2.268 64 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.240 64 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.240 64 G C -0.165 174.811 174.900 0.127 0.000 1.010 64 G CA 0.177 45.442 45.100 0.274 0.000 0.618 64 G HN 0.733 nan 8.290 nan 0.000 0.516 65 H N 0.389 119.599 119.070 0.234 0.000 2.504 65 H HA 0.742 5.298 4.556 -0.001 0.000 0.322 65 H C 1.086 176.489 175.328 0.126 0.000 1.055 65 H CA 0.494 56.660 56.048 0.196 0.000 1.231 65 H CB 1.685 31.601 29.762 0.257 0.000 1.417 65 H HN 0.336 nan 8.280 nan 0.000 0.472 66 A N 3.047 125.922 122.820 0.090 0.000 1.831 66 A HA 0.335 4.655 4.320 -0.000 0.000 0.213 66 A C 1.629 179.163 177.584 -0.084 0.000 1.223 66 A CA 0.972 53.002 52.037 -0.010 0.000 0.604 66 A CB -0.634 18.311 19.000 -0.092 0.000 0.878 66 A HN 1.057 nan 8.150 nan 0.000 0.450 67 G N -0.955 107.661 108.800 -0.307 0.000 2.186 67 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.130 67 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.130 67 G C -0.367 173.783 174.900 -1.250 0.000 1.031 67 G CA 0.206 44.919 45.100 -0.646 0.000 0.697 67 G HN 0.569 nan 8.290 nan 0.000 0.494 68 E N -0.865 118.598 120.200 -1.229 0.000 2.288 68 E HA 0.683 5.033 4.350 -0.000 0.000 0.268 68 E C -1.144 175.168 176.600 -0.480 0.000 0.885 68 E CA -1.075 54.898 56.400 -0.711 0.000 0.767 68 E CB 2.365 31.866 29.700 -0.332 0.000 1.220 68 E HN 0.186 nan 8.360 nan 0.000 0.427 69 L N 3.343 124.467 121.223 -0.165 0.000 2.349 69 L HA 0.417 4.756 4.340 -0.000 0.000 0.278 69 L C -1.582 175.279 176.870 -0.015 0.000 0.996 69 L CA -0.660 54.234 54.840 0.090 0.000 0.825 69 L CB 1.636 43.732 42.059 0.062 0.000 1.243 69 L HN 0.265 nan 8.230 nan 0.000 0.412 70 V N 6.246 126.171 119.914 0.018 0.000 2.417 70 V HA 0.516 4.635 4.120 -0.000 0.000 0.291 70 V C -0.429 175.657 176.094 -0.014 0.000 1.024 70 V CA -0.515 61.765 62.300 -0.032 0.000 0.861 70 V CB 1.487 33.279 31.823 -0.051 0.000 0.985 70 V HN 0.544 nan 8.190 nan 0.000 0.436 71 L N 4.530 125.706 121.223 -0.078 0.000 2.329 71 L HA 1.044 5.384 4.340 -0.000 0.000 0.279 71 L C 0.655 177.360 176.870 -0.274 0.000 1.014 71 L CA 0.398 55.154 54.840 -0.140 0.000 0.814 71 L CB 1.594 43.510 42.059 -0.238 0.000 1.257 71 L HN 0.876 nan 8.230 nan 0.000 0.424 72 G N 0.178 108.854 108.800 -0.207 0.000 2.452 72 G HA2 0.231 4.191 3.960 -0.000 0.000 0.224 72 G HA3 0.231 4.191 3.960 -0.000 0.000 0.224 72 G C -1.489 173.392 174.900 -0.033 0.000 1.208 72 G CA -0.602 44.407 45.100 -0.152 0.000 0.946 72 G HN 0.478 nan 8.290 nan 0.000 0.481 73 H N -0.982 118.166 119.070 0.130 0.000 2.747 73 H HA 0.774 5.330 4.556 -0.001 0.000 0.371 73 H C -1.392 173.969 175.328 0.055 0.000 1.161 73 H CA -0.420 55.709 56.048 0.135 0.000 1.167 73 H CB 2.425 32.262 29.762 0.125 0.000 1.732 73 H HN 0.461 nan 8.280 nan 0.000 0.544 74 L N 2.484 123.802 121.223 0.158 0.000 2.676 74 L HA 0.097 4.437 4.340 -0.000 0.000 0.262 74 L C -0.424 176.493 176.870 0.079 0.000 0.965 74 L CA 0.007 54.885 54.840 0.063 0.000 0.920 74 L CB 1.181 43.222 42.059 -0.030 0.000 1.260 74 L HN 0.772 nan 8.230 nan 0.000 0.422 75 Q N 3.608 123.449 119.800 0.068 0.000 2.504 75 Q HA -0.076 4.264 4.340 -0.000 0.000 0.269 75 Q C 0.876 176.923 176.000 0.079 0.000 0.970 75 Q CA 1.689 57.530 55.803 0.063 0.000 1.064 75 Q CB -1.516 27.262 28.738 0.065 0.000 1.355 75 Q HN 1.734 nan 8.270 nan 0.000 0.557 76 G N -1.861 106.999 108.800 0.100 0.000 2.203 76 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.263 76 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.263 76 G C -0.011 175.010 174.900 0.203 0.000 1.012 76 G CA 0.256 45.422 45.100 0.110 0.000 0.749 76 G HN 0.809 nan 8.290 nan 0.000 0.512 77 V N 1.868 121.918 119.914 0.228 0.000 2.417 77 V HA 0.470 4.589 4.120 -0.000 0.000 0.291 77 V C -1.561 174.628 176.094 0.157 0.000 1.024 77 V CA -1.884 60.533 62.300 0.195 0.000 0.861 77 V CB 1.956 33.851 31.823 0.119 0.000 0.985 77 V HN 0.187 nan 8.190 nan 0.000 0.436 78 P HA 0.090 nan 4.420 nan 0.000 0.260 78 P C -0.647 176.560 177.300 -0.155 0.000 1.207 78 P CA 0.520 63.382 63.100 -0.397 0.000 0.780 78 P CB 1.100 32.507 31.700 -0.489 0.000 0.789 79 V N 5.084 125.025 119.914 0.045 0.000 2.823 79 V HA 0.421 4.541 4.120 -0.000 0.000 0.312 79 V C -0.144 176.091 176.094 0.235 0.000 1.072 79 V CA -0.941 61.448 62.300 0.149 0.000 0.937 79 V CB 2.979 34.903 31.823 0.168 0.000 1.013 79 V HN 0.334 nan 8.190 nan 0.000 0.430 80 V N 4.447 124.470 119.914 0.182 0.000 2.604 80 V HA 0.713 4.832 4.120 -0.000 0.000 0.305 80 V C -0.939 175.233 176.094 0.130 0.000 1.043 80 V CA -0.271 62.133 62.300 0.174 0.000 0.888 80 V CB 1.605 33.544 31.823 0.195 0.000 0.995 80 V HN 1.060 nan 8.190 nan 0.000 0.429 81 C N 8.152 127.542 119.300 0.150 0.000 2.446 81 C HA 0.612 5.072 4.460 -0.000 0.000 0.329 81 C C -0.228 174.899 174.990 0.228 0.000 1.166 81 C CA -0.794 58.319 59.018 0.159 0.000 1.341 81 C CB 1.012 28.775 27.740 0.039 0.000 1.970 81 C HN 0.964 nan 8.230 nan 0.000 0.452 82 M N 5.482 125.276 119.600 0.324 0.000 2.105 82 M HA 0.269 4.749 4.480 -0.000 0.000 0.350 82 M C 0.025 176.496 176.300 0.286 0.000 1.308 82 M CA 0.451 56.024 55.300 0.456 0.000 1.108 82 M CB 0.679 33.609 32.600 0.550 0.000 1.622 82 M HN 0.558 nan 8.290 nan 0.000 0.468 83 K N 3.252 123.768 120.400 0.194 0.000 2.244 83 K HA 0.530 4.850 4.320 -0.000 0.000 0.263 83 K C -0.033 176.627 176.600 0.100 0.000 1.103 83 K CA -0.338 55.976 56.287 0.045 0.000 0.966 83 K CB 0.705 33.166 32.500 -0.065 0.000 1.429 83 K HN 0.951 nan 8.250 nan 0.000 0.434 84 G N 2.279 111.182 108.800 0.173 0.000 2.742 84 G HA2 -0.130 3.829 3.960 -0.000 0.000 0.686 84 G HA3 -0.130 3.829 3.960 -0.000 0.000 0.686 84 G C -0.986 174.249 174.900 0.558 0.000 1.220 84 G CA -1.135 44.184 45.100 0.364 0.000 0.783 84 G HN 0.617 nan 8.290 nan 0.000 0.646 85 R N 0.228 121.119 120.500 0.652 0.000 2.922 85 R HA 0.916 5.255 4.340 -0.000 0.000 0.256 85 R C 0.370 176.613 176.300 -0.096 0.000 1.138 85 R CA -0.582 55.617 56.100 0.165 0.000 0.995 85 R CB 1.008 31.318 30.300 0.017 0.000 1.226 85 R HN 1.556 nan 8.270 nan 0.000 0.481 86 G N -0.267 108.359 108.800 -0.289 0.000 2.400 86 G HA2 0.590 4.550 3.960 -0.000 0.000 0.333 86 G HA3 0.590 4.550 3.960 -0.000 0.000 0.333 86 G C -1.415 173.144 174.900 -0.568 0.000 1.143 86 G CA -0.581 44.330 45.100 -0.314 0.000 0.914 86 G HN 0.559 nan 8.290 nan 0.000 0.480 87 H N 0.329 119.159 119.070 -0.400 0.000 2.731 87 H HA 0.351 4.906 4.556 -0.001 0.000 0.368 87 H C 0.305 175.363 175.328 -0.450 0.000 1.168 87 H CA -0.843 54.877 56.048 -0.547 0.000 1.181 87 H CB 1.962 30.933 29.762 -1.317 0.000 1.743 87 H HN 0.383 nan 8.280 nan 0.000 0.547 88 F N 1.739 121.548 119.950 -0.235 0.000 2.161 88 F HA -0.258 4.269 4.527 -0.000 0.000 0.300 88 F C 1.748 177.489 175.800 -0.098 0.000 1.089 88 F CA 1.339 59.258 58.000 -0.135 0.000 1.282 88 F CB -0.283 38.679 39.000 -0.064 0.000 1.010 88 F HN 0.706 nan 8.300 nan 0.000 0.485 89 Y N -0.006 120.277 120.300 -0.027 0.000 2.569 89 Y HA -0.035 4.515 4.550 -0.001 0.000 0.293 89 Y C 1.691 177.457 175.900 -0.223 0.000 1.144 89 Y CA 0.804 58.809 58.100 -0.159 0.000 1.321 89 Y CB -1.994 36.425 38.460 -0.068 0.000 0.982 89 Y HN 0.268 nan 8.280 nan 0.000 0.558 90 E N 0.402 120.511 120.200 -0.151 0.000 2.427 90 E HA 0.113 4.462 4.350 -0.000 0.000 0.196 90 E C 1.673 178.182 176.600 -0.151 0.000 1.028 90 E CA 0.563 56.918 56.400 -0.074 0.000 0.864 90 E CB -0.251 29.386 29.700 -0.104 0.000 0.813 90 E HN 0.742 nan 8.360 nan 0.000 0.514 91 G N 1.651 110.272 108.800 -0.297 0.000 2.157 91 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.239 91 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.239 91 G C 0.678 175.439 174.900 -0.232 0.000 0.982 91 G CA 0.011 44.939 45.100 -0.286 0.000 0.650 91 G HN 0.200 nan 8.290 nan 0.000 0.527 92 R N 0.474 120.841 120.500 -0.222 0.000 2.552 92 R HA 0.470 4.810 4.340 -0.000 0.000 0.314 92 R C 1.360 177.586 176.300 -0.122 0.000 1.041 92 R CA 0.419 56.433 56.100 -0.144 0.000 1.076 92 R CB 0.309 30.542 30.300 -0.112 0.000 1.290 92 R HN 1.406 nan 8.270 nan 0.000 0.563 93 G N 1.128 109.828 108.800 -0.167 0.000 2.782 93 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.228 93 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.228 93 G C 0.529 175.519 174.900 0.150 0.000 1.372 93 G CA -0.556 44.553 45.100 0.015 0.000 0.862 93 G HN 0.062 nan 8.290 nan 0.000 0.547 94 M N 1.159 120.900 119.600 0.236 0.000 2.630 94 M HA 0.006 4.485 4.480 -0.000 0.000 0.254 94 M C 2.571 178.886 176.300 0.025 0.000 1.092 94 M CA 2.096 57.491 55.300 0.158 0.000 1.087 94 M CB -1.327 31.316 32.600 0.072 0.000 1.453 94 M HN 0.959 nan 8.290 nan 0.000 0.509 95 T N -2.872 111.674 114.554 -0.013 0.000 3.129 95 T HA 0.108 4.458 4.350 -0.000 0.000 0.251 95 T C 1.629 176.260 174.700 -0.114 0.000 1.117 95 T CA -0.078 61.978 62.100 -0.074 0.000 1.034 95 T CB -0.583 68.240 68.868 -0.077 0.000 0.968 95 T HN 0.338 nan 8.240 nan 0.000 0.526 96 I N 0.322 120.830 120.570 -0.104 0.000 2.315 96 I HA -0.119 4.050 4.170 -0.000 0.000 0.251 96 I C 1.583 177.569 176.117 -0.218 0.000 1.125 96 I CA 1.366 62.577 61.300 -0.150 0.000 1.392 96 I CB -0.009 37.904 38.000 -0.145 0.000 1.065 96 I HN 0.231 nan 8.210 nan 0.000 0.424 97 M N -0.748 118.719 119.600 -0.223 0.000 2.371 97 M HA 0.069 4.549 4.480 -0.000 0.000 0.246 97 M C 1.841 177.941 176.300 -0.333 0.000 1.103 97 M CA 0.469 55.592 55.300 -0.295 0.000 1.010 97 M CB -0.515 31.948 32.600 -0.228 0.000 1.457 97 M HN 0.125 nan 8.290 nan 0.000 0.486 98 T N 0.862 115.247 114.554 -0.281 0.000 2.708 98 T HA -0.125 4.224 4.350 -0.000 0.000 0.266 98 T C 1.339 175.802 174.700 -0.395 0.000 1.037 98 T CA 1.475 63.396 62.100 -0.298 0.000 1.146 98 T CB -0.034 68.691 68.868 -0.238 0.000 0.865 98 T HN 0.284 nan 8.240 nan 0.000 0.435 99 D N 1.174 121.339 120.400 -0.392 0.000 2.117 99 D HA -0.000 4.640 4.640 -0.000 0.000 0.197 99 D C 2.365 178.334 176.300 -0.552 0.000 0.987 99 D CA 1.187 54.939 54.000 -0.414 0.000 0.829 99 D CB -0.454 40.171 40.800 -0.290 0.000 0.961 99 D HN 0.377 nan 8.370 nan 0.000 0.460 100 A N 0.710 123.050 122.820 -0.800 0.000 1.883 100 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 100 A C 2.204 179.093 177.584 -1.159 0.000 1.186 100 A CA 1.102 52.361 52.037 -1.298 0.000 0.624 100 A CB -0.685 17.341 19.000 -1.623 0.000 0.822 100 A HN 0.129 nan 8.150 nan 0.000 0.444 101 I N -0.169 119.932 120.570 -0.782 0.000 2.226 101 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 101 I C 2.537 178.450 176.117 -0.340 0.000 1.100 101 I CA 1.390 62.405 61.300 -0.475 0.000 1.374 101 I CB -0.523 37.346 38.000 -0.218 0.000 1.057 101 I HN 0.258 nan 8.210 nan 0.000 0.413 102 R N -0.804 119.445 120.500 -0.418 0.000 2.152 102 R HA -0.109 4.230 4.340 -0.000 0.000 0.232 102 R C 2.138 178.329 176.300 -0.181 0.000 1.117 102 R CA 1.658 57.518 56.100 -0.399 0.000 0.981 102 R CB -0.571 29.192 30.300 -0.895 0.000 0.870 102 R HN 0.342 nan 8.270 nan 0.000 0.451 103 T N 0.721 115.129 114.554 -0.243 0.000 2.777 103 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 103 T C 1.273 176.028 174.700 0.093 0.000 1.040 103 T CA 1.124 63.191 62.100 -0.056 0.000 1.141 103 T CB -0.182 68.671 68.868 -0.025 0.000 0.868 103 T HN 0.053 nan 8.240 nan 0.000 0.444 104 F N 1.837 121.813 119.950 0.044 0.000 2.126 104 F HA 0.019 4.546 4.527 -0.001 0.000 0.299 104 F C 2.319 178.141 175.800 0.037 0.000 1.096 104 F CA 0.674 58.705 58.000 0.051 0.000 1.255 104 F CB -0.917 38.092 39.000 0.015 0.000 0.997 104 F HN 0.055 nan 8.300 nan 0.000 0.479 105 K N 0.921 121.446 120.400 0.207 0.000 2.002 105 K HA -0.104 4.216 4.320 -0.000 0.000 0.209 105 K C 1.992 178.672 176.600 0.134 0.000 1.048 105 K CA 1.371 57.742 56.287 0.140 0.000 0.930 105 K CB -0.780 31.788 32.500 0.114 0.000 0.714 105 K HN 0.260 nan 8.250 nan 0.000 0.438 106 L N 0.437 121.753 121.223 0.156 0.000 2.191 106 L HA -0.103 4.236 4.340 -0.000 0.000 0.212 106 L C 2.158 179.099 176.870 0.118 0.000 1.103 106 L CA 0.702 55.623 54.840 0.135 0.000 0.769 106 L CB -0.277 41.877 42.059 0.157 0.000 0.908 106 L HN 0.201 nan 8.230 nan 0.000 0.438 107 L N -0.471 120.841 121.223 0.148 0.000 2.275 107 L HA -0.063 4.276 4.340 -0.000 0.000 0.215 107 L C 1.477 178.396 176.870 0.082 0.000 1.119 107 L CA 0.959 55.883 54.840 0.140 0.000 0.790 107 L CB -0.408 41.773 42.059 0.204 0.000 0.919 107 L HN 0.536 nan 8.230 nan 0.000 0.443 108 G N -1.579 107.265 108.800 0.073 0.000 2.138 108 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.193 108 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.193 108 G C 0.189 175.098 174.900 0.015 0.000 0.998 108 G CA -0.228 44.892 45.100 0.033 0.000 0.668 108 G HN 0.239 nan 8.290 nan 0.000 0.516 109 C N 1.046 120.367 119.300 0.034 0.000 2.689 109 C HA 0.461 4.921 4.460 -0.000 0.000 0.409 109 C C 1.839 176.835 174.990 0.009 0.000 1.293 109 C CA 0.612 59.630 59.018 0.000 0.000 2.136 109 C CB 0.862 28.598 27.740 -0.008 0.000 2.719 109 C HN 0.710 nan 8.230 nan 0.000 0.644 110 E N 0.673 120.871 120.200 -0.003 0.000 2.473 110 E HA 0.292 4.642 4.350 -0.000 0.000 0.204 110 E C -0.154 176.465 176.600 0.030 0.000 0.994 110 E CA 0.079 56.497 56.400 0.030 0.000 0.945 110 E CB 0.109 29.842 29.700 0.055 0.000 0.990 110 E HN 0.662 nan 8.360 nan 0.000 0.493 111 L N -1.505 119.693 121.223 -0.043 0.000 2.582 111 L HA 0.583 4.923 4.340 -0.000 0.000 0.257 111 L C -1.706 175.058 176.870 -0.176 0.000 0.974 111 L CA -1.427 53.356 54.840 -0.094 0.000 0.851 111 L CB 1.938 43.872 42.059 -0.209 0.000 1.424 111 L HN -0.039 nan 8.230 nan 0.000 0.412 112 L N 2.235 123.355 121.223 -0.171 0.000 2.307 112 L HA 0.600 4.940 4.340 -0.000 0.000 0.284 112 L C -1.531 175.191 176.870 -0.246 0.000 1.023 112 L CA -0.068 54.649 54.840 -0.205 0.000 0.810 112 L CB 1.349 43.355 42.059 -0.087 0.000 1.231 112 L HN 0.693 nan 8.230 nan 0.000 0.423 113 F N 6.200 125.840 119.950 -0.516 0.000 2.359 113 F HA 0.369 4.896 4.527 -0.000 0.000 0.369 113 F C -0.268 175.376 175.800 -0.261 0.000 1.084 113 F CA -0.763 56.930 58.000 -0.512 0.000 1.096 113 F CB 0.678 39.084 39.000 -0.992 0.000 1.335 113 F HN 0.658 nan 8.300 nan 0.000 0.457 114 C N 5.621 124.973 119.300 0.087 0.000 2.415 114 C HA 0.727 5.187 4.460 -0.000 0.000 0.369 114 C C 0.339 175.481 174.990 0.253 0.000 1.279 114 C CA 0.096 59.196 59.018 0.137 0.000 1.886 114 C CB -0.324 27.435 27.740 0.032 0.000 2.468 114 C HN 0.898 nan 8.230 nan 0.000 0.553 115 T N 4.323 119.033 114.554 0.261 0.000 2.907 115 T HA 0.772 5.122 4.350 -0.000 0.000 0.292 115 T C -0.957 173.873 174.700 0.218 0.000 1.043 115 T CA -0.601 61.686 62.100 0.312 0.000 1.003 115 T CB 1.675 70.654 68.868 0.185 0.000 1.084 115 T HN 0.999 nan 8.240 nan 0.000 0.483 116 N N 0.276 119.134 118.700 0.264 0.000 2.859 116 N HA 0.471 5.211 4.740 -0.000 0.000 0.250 116 N C -1.472 174.208 175.510 0.285 0.000 1.341 116 N CA -0.867 52.331 53.050 0.246 0.000 0.881 116 N CB 1.567 40.166 38.487 0.187 0.000 1.516 116 N HN 1.000 nan 8.380 nan 0.000 0.503 117 A N 0.200 123.194 122.820 0.290 0.000 2.316 117 A HA 0.898 5.218 4.320 -0.000 0.000 0.284 117 A C -0.124 177.634 177.584 0.290 0.000 1.115 117 A CA 0.153 52.349 52.037 0.264 0.000 0.812 117 A CB 0.382 19.525 19.000 0.238 0.000 1.064 117 A HN 1.269 nan 8.150 nan 0.000 0.489 118 A N 0.667 123.635 122.820 0.246 0.000 2.599 118 A HA 0.804 5.124 4.320 -0.000 0.000 0.290 118 A C -0.080 177.602 177.584 0.163 0.000 1.101 118 A CA -0.080 52.109 52.037 0.253 0.000 0.674 118 A CB 0.699 19.896 19.000 0.328 0.000 1.277 118 A HN 1.967 nan 8.150 nan 0.000 0.419 119 G N -0.180 108.699 108.800 0.131 0.000 2.389 119 G HA2 0.547 4.507 3.960 -0.000 0.000 0.328 119 G HA3 0.547 4.507 3.960 -0.000 0.000 0.328 119 G C -0.137 174.785 174.900 0.037 0.000 1.133 119 G CA 0.330 45.466 45.100 0.060 0.000 0.891 119 G HN 1.221 nan 8.290 nan 0.000 0.485 120 S N 0.362 116.071 115.700 0.015 0.000 2.541 120 S HA 0.387 4.857 4.470 -0.000 0.000 0.283 120 S C 0.845 175.437 174.600 -0.013 0.000 1.196 120 S CA -0.786 57.419 58.200 0.007 0.000 1.062 120 S CB 0.879 64.084 63.200 0.007 0.000 1.009 120 S HN 0.409 nan 8.310 nan 0.000 0.502 121 L N 3.898 125.110 121.223 -0.017 0.000 2.728 121 L HA 0.373 4.712 4.340 -0.000 0.000 0.238 121 L C 0.448 177.307 176.870 -0.019 0.000 1.143 121 L CA -0.008 54.816 54.840 -0.027 0.000 0.937 121 L CB 0.046 42.083 42.059 -0.038 0.000 1.225 121 L HN 0.480 nan 8.230 nan 0.000 0.507 122 R N -0.122 120.372 120.500 -0.011 0.000 2.439 122 R HA 0.301 4.640 4.340 -0.000 0.000 0.310 122 R C -1.996 174.300 176.300 -0.007 0.000 0.955 122 R CA -1.785 54.311 56.100 -0.008 0.000 0.853 122 R CB 1.480 31.778 30.300 -0.003 0.000 1.171 122 R HN -0.260 nan 8.270 nan 0.000 0.449 123 P HA -0.239 nan 4.420 nan 0.000 0.216 123 P C 0.353 177.650 177.300 -0.004 0.000 1.150 123 P CA 1.395 64.490 63.100 -0.008 0.000 0.843 123 P CB 0.287 31.982 31.700 -0.008 0.000 0.787 124 E N -1.089 119.110 120.200 -0.001 0.000 2.209 124 E HA -0.063 4.287 4.350 -0.000 0.000 0.196 124 E C 0.118 176.721 176.600 0.005 0.000 0.993 124 E CA 0.663 57.064 56.400 0.002 0.000 0.819 124 E CB -0.378 29.324 29.700 0.003 0.000 0.745 124 E HN 0.084 nan 8.360 nan 0.000 0.477 125 V N 1.435 121.352 119.914 0.004 0.000 2.326 125 V HA 0.498 4.617 4.120 -0.000 0.000 0.281 125 V C 0.353 176.449 176.094 0.003 0.000 1.015 125 V CA -0.557 61.747 62.300 0.007 0.000 0.823 125 V CB 1.287 33.116 31.823 0.010 0.000 1.009 125 V HN 0.240 nan 8.190 nan 0.000 0.436 126 G N 2.739 111.540 108.800 0.002 0.000 2.705 126 G HA2 0.696 4.655 3.960 -0.000 0.000 0.299 126 G HA3 0.696 4.655 3.960 -0.000 0.000 0.299 126 G C 0.045 174.944 174.900 -0.003 0.000 1.315 126 G CA -0.421 44.677 45.100 -0.002 0.000 1.045 126 G HN 1.015 nan 8.290 nan 0.000 0.517 127 A N -1.435 121.381 122.820 -0.006 0.000 2.567 127 A HA 0.485 4.804 4.320 -0.000 0.000 0.240 127 A C 1.534 179.113 177.584 -0.008 0.000 1.053 127 A CA 1.584 53.618 52.037 -0.005 0.000 0.755 127 A CB -0.536 18.457 19.000 -0.011 0.000 0.978 127 A HN 2.553 nan 8.150 nan 0.000 0.507 128 G N 1.714 110.508 108.800 -0.010 0.000 2.284 128 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 128 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 128 G C 0.612 175.483 174.900 -0.048 0.000 1.009 128 G CA 0.257 45.342 45.100 -0.025 0.000 0.625 128 G HN 1.226 nan 8.290 nan 0.000 0.501 129 S N 0.509 116.189 115.700 -0.033 0.000 2.600 129 S HA 0.698 5.167 4.470 -0.000 0.000 0.265 129 S C 0.169 174.721 174.600 -0.080 0.000 1.325 129 S CA 0.051 58.225 58.200 -0.043 0.000 1.002 129 S CB 1.205 64.400 63.200 -0.009 0.000 0.921 129 S HN 0.477 nan 8.310 nan 0.000 0.554 130 L N 1.550 122.710 121.223 -0.105 0.000 2.362 130 L HA 0.660 5.000 4.340 -0.000 0.000 0.271 130 L C -1.192 175.636 176.870 -0.070 0.000 1.002 130 L CA -0.799 53.933 54.840 -0.179 0.000 0.818 130 L CB 1.888 43.738 42.059 -0.348 0.000 1.298 130 L HN 0.321 nan 8.230 nan 0.000 0.420 131 V N 1.728 121.606 119.914 -0.060 0.000 2.638 131 V HA 0.596 4.715 4.120 -0.000 0.000 0.306 131 V C 0.028 176.113 176.094 -0.014 0.000 1.052 131 V CA -0.687 61.608 62.300 -0.008 0.000 0.885 131 V CB 1.861 33.698 31.823 0.023 0.000 0.999 131 V HN 0.840 nan 8.190 nan 0.000 0.424 132 A N 5.715 128.531 122.820 -0.006 0.000 2.328 132 A HA 0.759 5.078 4.320 -0.000 0.000 0.284 132 A C -0.359 177.205 177.584 -0.034 0.000 1.160 132 A CA -0.382 51.644 52.037 -0.018 0.000 0.818 132 A CB 0.217 19.214 19.000 -0.005 0.000 1.087 132 A HN 0.830 nan 8.150 nan 0.000 0.504 133 L N 2.825 124.010 121.223 -0.064 0.000 2.305 133 L HA 0.287 4.627 4.340 -0.000 0.000 0.281 133 L C 1.276 177.977 176.870 -0.282 0.000 1.085 133 L CA -0.269 54.456 54.840 -0.192 0.000 0.813 133 L CB 1.139 43.024 42.059 -0.289 0.000 1.157 133 L HN 1.029 nan 8.230 nan 0.000 0.436 134 K N -0.359 119.872 120.400 -0.282 0.000 2.355 134 K HA 0.333 4.652 4.320 -0.000 0.000 0.198 134 K C -0.224 176.235 176.600 -0.235 0.000 1.039 134 K CA -0.222 55.969 56.287 -0.160 0.000 1.075 134 K CB 0.785 33.252 32.500 -0.054 0.000 0.870 134 K HN 0.487 nan 8.250 nan 0.000 0.540 135 D N -0.128 119.960 120.400 -0.520 0.000 2.804 135 D HA 0.141 4.781 4.640 -0.000 0.000 0.309 135 D C -1.727 174.426 176.300 -0.245 0.000 1.311 135 D CA -0.559 53.245 54.000 -0.327 0.000 0.765 135 D CB 1.029 41.778 40.800 -0.085 0.000 1.293 135 D HN 0.301 nan 8.370 nan 0.000 0.434 136 H N -1.096 117.992 119.070 0.030 0.000 2.990 136 H HA 0.721 5.276 4.556 -0.001 0.000 0.343 136 H C -1.059 174.338 175.328 0.115 0.000 1.270 136 H CA -0.956 55.171 56.048 0.132 0.000 1.118 136 H CB 1.343 31.294 29.762 0.314 0.000 1.861 136 H HN 0.281 nan 8.280 nan 0.000 0.544 137 I N 2.260 123.060 120.570 0.384 0.000 2.468 137 I HA 0.112 4.282 4.170 -0.000 0.000 0.285 137 I C -0.724 175.503 176.117 0.183 0.000 1.039 137 I CA -0.651 60.794 61.300 0.241 0.000 1.074 137 I CB 1.796 39.854 38.000 0.096 0.000 1.228 137 I HN 0.510 nan 8.210 nan 0.000 0.436 138 N N 3.465 122.270 118.700 0.176 0.000 2.444 138 N HA 0.306 5.046 4.740 -0.000 0.000 0.271 138 N C 0.159 175.671 175.510 0.005 0.000 1.069 138 N CA 0.233 53.309 53.050 0.042 0.000 0.965 138 N CB 1.336 39.836 38.487 0.023 0.000 1.092 138 N HN 0.514 nan 8.380 nan 0.000 0.476 139 T N 2.306 116.842 114.554 -0.030 0.000 3.003 139 T HA 0.253 4.602 4.350 -0.000 0.000 0.261 139 T C 0.482 175.101 174.700 -0.134 0.000 1.003 139 T CA -0.095 61.979 62.100 -0.043 0.000 0.917 139 T CB 0.003 68.883 68.868 0.020 0.000 1.084 139 T HN 0.456 nan 8.240 nan 0.000 0.522 140 M N 3.111 122.590 119.600 -0.202 0.000 2.241 140 M HA 0.274 4.754 4.480 -0.000 0.000 0.335 140 M C -2.161 173.915 176.300 -0.372 0.000 1.122 140 M CA -1.812 53.241 55.300 -0.411 0.000 1.164 140 M CB 0.265 32.550 32.600 -0.526 0.000 1.459 140 M HN -0.150 nan 8.290 nan 0.000 0.461 141 P HA 0.192 nan 4.420 nan 0.000 0.276 141 P C 0.224 177.404 177.300 -0.200 0.000 1.243 141 P CA 0.425 63.373 63.100 -0.253 0.000 0.768 141 P CB 0.432 32.033 31.700 -0.166 0.000 0.856 142 G N 3.254 111.989 108.800 -0.109 0.000 2.645 142 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.246 142 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.246 142 G C -0.379 174.480 174.900 -0.069 0.000 1.322 142 G CA 0.138 45.199 45.100 -0.064 0.000 0.898 142 G HN 0.927 nan 8.290 nan 0.000 0.573 143 T N -3.361 111.173 114.554 -0.034 0.000 2.864 143 T HA 0.734 5.083 4.350 -0.000 0.000 0.299 143 T C -1.826 172.871 174.700 -0.005 0.000 1.166 143 T CA -0.370 61.720 62.100 -0.018 0.000 1.007 143 T CB 2.241 71.113 68.868 0.005 0.000 1.219 143 T HN 0.419 nan 8.240 nan 0.000 0.506 144 P HA 0.001 nan 4.420 nan 0.000 0.215 144 P C 1.178 178.449 177.300 -0.048 0.000 1.153 144 P CA 1.107 64.194 63.100 -0.022 0.000 0.853 144 P CB -0.141 31.542 31.700 -0.028 0.000 0.788 145 M N -1.530 118.052 119.600 -0.030 0.000 2.618 145 M HA 0.026 4.506 4.480 -0.000 0.000 0.240 145 M C 0.114 176.383 176.300 -0.053 0.000 1.123 145 M CA -0.136 55.111 55.300 -0.089 0.000 1.060 145 M CB -0.932 31.633 32.600 -0.058 0.000 1.535 145 M HN -0.335 nan 8.290 nan 0.000 0.507 146 V N 1.196 121.095 119.914 -0.026 0.000 2.599 146 V HA 0.462 4.581 4.120 -0.000 0.000 0.300 146 V C 1.005 177.087 176.094 -0.020 0.000 1.034 146 V CA 0.805 63.095 62.300 -0.018 0.000 1.115 146 V CB -0.370 31.449 31.823 -0.007 0.000 0.934 146 V HN 0.710 nan 8.190 nan 0.000 0.485 147 G N 3.980 112.771 108.800 -0.015 0.000 2.343 147 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.562 147 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.562 147 G C -0.927 173.979 174.900 0.009 0.000 1.269 147 G CA -0.973 44.124 45.100 -0.005 0.000 1.011 147 G HN 0.672 nan 8.290 nan 0.000 0.498 148 L N 0.700 121.948 121.223 0.042 0.000 2.485 148 L HA 0.211 4.550 4.340 -0.000 0.000 0.275 148 L C 0.991 177.952 176.870 0.151 0.000 1.207 148 L CA -0.378 54.527 54.840 0.108 0.000 0.855 148 L CB 0.500 42.654 42.059 0.159 0.000 1.114 148 L HN 0.674 nan 8.230 nan 0.000 0.485 149 N N 1.298 120.057 118.700 0.098 0.000 2.514 149 N HA 0.005 4.745 4.740 -0.000 0.000 0.277 149 N C -0.634 174.859 175.510 -0.028 0.000 1.126 149 N CA -0.298 52.772 53.050 0.035 0.000 0.978 149 N CB 0.764 39.252 38.487 0.002 0.000 1.106 149 N HN 0.403 nan 8.380 nan 0.000 0.461 150 D N 2.242 122.597 120.400 -0.074 0.000 2.441 150 D HA 0.100 4.740 4.640 -0.000 0.000 0.221 150 D C -0.131 176.062 176.300 -0.178 0.000 1.156 150 D CA -0.289 53.514 54.000 -0.329 0.000 0.896 150 D CB 0.347 41.102 40.800 -0.075 0.000 1.028 150 D HN 0.499 nan 8.370 nan 0.000 0.509 151 D N 2.635 122.859 120.400 -0.293 0.000 2.311 151 D HA -0.141 4.499 4.640 -0.000 0.000 0.212 151 D C 1.596 177.747 176.300 -0.249 0.000 0.972 151 D CA 0.608 54.486 54.000 -0.203 0.000 0.887 151 D CB 0.225 40.917 40.800 -0.181 0.000 0.915 151 D HN 0.474 nan 8.370 nan 0.000 0.497 152 R N -0.851 119.432 120.500 -0.361 0.000 2.235 152 R HA -0.000 4.340 4.340 -0.000 0.000 0.213 152 R C 1.287 177.174 176.300 -0.688 0.000 1.059 152 R CA 0.606 56.387 56.100 -0.532 0.000 0.997 152 R CB 0.035 29.907 30.300 -0.713 0.000 0.884 152 R HN 0.205 nan 8.270 nan 0.000 0.462 153 F N -1.388 118.451 119.950 -0.185 0.000 2.680 153 F HA 0.363 4.890 4.527 -0.000 0.000 0.290 153 F C 1.171 176.759 175.800 -0.354 0.000 1.114 153 F CA 0.270 58.154 58.000 -0.194 0.000 1.333 153 F CB 0.943 39.875 39.000 -0.113 0.000 1.091 153 F HN -0.015 nan 8.300 nan 0.000 0.606 154 G N -0.541 108.079 108.800 -0.300 0.000 2.430 154 G HA2 0.348 4.308 3.960 -0.000 0.000 0.300 154 G HA3 0.348 4.308 3.960 -0.000 0.000 0.300 154 G C -1.489 173.200 174.900 -0.351 0.000 1.330 154 G CA -0.872 43.850 45.100 -0.629 0.000 0.813 154 G HN -0.092 nan 8.290 nan 0.000 0.487 155 E N -0.645 119.405 120.200 -0.250 0.000 2.312 155 E HA 0.351 4.701 4.350 -0.000 0.000 0.259 155 E C 1.278 177.966 176.600 0.147 0.000 1.122 155 E CA -0.784 55.613 56.400 -0.004 0.000 0.922 155 E CB 1.793 31.525 29.700 0.052 0.000 1.109 155 E HN 0.464 nan 8.360 nan 0.000 0.442 156 R N 0.918 121.442 120.500 0.040 0.000 2.094 156 R HA -0.106 4.234 4.340 -0.000 0.000 0.239 156 R C -0.106 176.050 176.300 -0.240 0.000 1.137 156 R CA 1.703 57.686 56.100 -0.195 0.000 0.943 156 R CB -0.191 29.839 30.300 -0.451 0.000 0.850 156 R HN 0.359 nan 8.270 nan 0.000 0.433 157 F N -0.048 120.049 119.950 0.246 0.000 2.458 157 F HA 0.443 4.970 4.527 -0.001 0.000 0.330 157 F C -0.539 175.464 175.800 0.338 0.000 1.082 157 F CA -1.067 57.058 58.000 0.208 0.000 0.995 157 F CB 1.634 40.681 39.000 0.077 0.000 1.170 157 F HN 0.032 nan 8.300 nan 0.000 0.478 158 F N -0.843 119.248 119.950 0.234 0.000 2.665 158 F HA 0.603 5.130 4.527 -0.000 0.000 0.308 158 F C -0.714 175.151 175.800 0.107 0.000 1.112 158 F CA -1.245 56.839 58.000 0.140 0.000 0.972 158 F CB 1.102 40.172 39.000 0.116 0.000 1.295 158 F HN 0.383 nan 8.300 nan 0.000 0.440 159 S N 2.052 117.856 115.700 0.173 0.000 2.565 159 S HA 0.497 4.967 4.470 -0.000 0.000 0.274 159 S C 0.108 174.760 174.600 0.087 0.000 1.309 159 S CA -0.666 57.572 58.200 0.064 0.000 1.043 159 S CB 0.779 64.016 63.200 0.062 0.000 0.939 159 S HN 0.788 nan 8.310 nan 0.000 0.504 160 L N 3.157 124.389 121.223 0.015 0.000 2.769 160 L HA 0.352 4.692 4.340 -0.000 0.000 0.240 160 L C 1.010 177.887 176.870 0.012 0.000 1.163 160 L CA -0.400 54.453 54.840 0.021 0.000 0.962 160 L CB -0.442 41.599 42.059 -0.031 0.000 1.258 160 L HN 0.732 nan 8.230 nan 0.000 0.513 161 A N 0.516 123.347 122.820 0.019 0.000 2.488 161 A HA 0.088 4.408 4.320 -0.000 0.000 0.249 161 A C 1.059 178.659 177.584 0.025 0.000 1.083 161 A CA 0.184 52.231 52.037 0.017 0.000 0.768 161 A CB -0.059 18.949 19.000 0.014 0.000 1.017 161 A HN 0.552 nan 8.150 nan 0.000 0.496 162 N N 0.180 118.900 118.700 0.033 0.000 2.721 162 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 162 N C 0.890 176.419 175.510 0.031 0.000 1.072 162 N CA 1.578 54.651 53.050 0.039 0.000 0.710 162 N CB -1.224 37.273 38.487 0.017 0.000 0.993 162 N HN 0.986 nan 8.380 nan 0.000 0.547 163 A N -0.800 122.038 122.820 0.030 0.000 1.902 163 A HA -0.068 4.251 4.320 -0.000 0.000 0.217 163 A C 0.571 178.025 177.584 -0.217 0.000 1.181 163 A CA 1.281 53.266 52.037 -0.086 0.000 0.623 163 A CB -0.306 18.621 19.000 -0.121 0.000 0.818 163 A HN 0.413 nan 8.150 nan 0.000 0.443 164 Y N 1.027 121.332 120.300 0.008 0.000 2.751 164 Y HA 0.349 4.899 4.550 -0.000 0.000 0.333 164 Y C -0.036 175.872 175.900 0.014 0.000 1.122 164 Y CA -1.688 56.416 58.100 0.006 0.000 1.367 164 Y CB -0.507 37.951 38.460 -0.003 0.000 1.242 164 Y HN 0.271 nan 8.280 nan 0.000 0.505 165 D N 2.018 122.474 120.400 0.094 0.000 3.061 165 D HA -0.100 4.540 4.640 -0.000 0.000 0.226 165 D C 1.214 177.552 176.300 0.064 0.000 1.168 165 D CA 0.763 54.804 54.000 0.067 0.000 0.822 165 D CB 0.843 41.703 40.800 0.099 0.000 1.152 165 D HN 0.677 nan 8.370 nan 0.000 0.555 166 A N 4.133 126.968 122.820 0.025 0.000 1.902 166 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 166 A C 1.996 179.582 177.584 0.004 0.000 1.181 166 A CA 1.766 53.816 52.037 0.022 0.000 0.623 166 A CB -0.441 18.562 19.000 0.006 0.000 0.818 166 A HN 0.802 nan 8.150 nan 0.000 0.443 167 E N -1.115 119.044 120.200 -0.069 0.000 2.031 167 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 167 E C 1.782 178.375 176.600 -0.013 0.000 0.994 167 E CA 1.412 57.749 56.400 -0.105 0.000 0.800 167 E CB -0.321 29.230 29.700 -0.249 0.000 0.752 167 E HN 0.778 nan 8.360 nan 0.000 0.447 168 Y N 0.072 120.440 120.300 0.114 0.000 2.403 168 Y HA -0.096 4.453 4.550 -0.001 0.000 0.291 168 Y C 2.575 178.583 175.900 0.180 0.000 1.143 168 Y CA 0.653 58.890 58.100 0.229 0.000 1.257 168 Y CB 0.025 38.640 38.460 0.259 0.000 0.984 168 Y HN -0.004 nan 8.280 nan 0.000 0.550 169 R N -0.145 120.479 120.500 0.206 0.000 2.115 169 R HA -0.107 4.233 4.340 -0.000 0.000 0.226 169 R C 2.497 178.868 176.300 0.119 0.000 1.100 169 R CA 0.880 57.056 56.100 0.127 0.000 0.980 169 R CB -0.341 30.007 30.300 0.081 0.000 0.875 169 R HN 0.309 nan 8.270 nan 0.000 0.445 170 A N 0.852 123.736 122.820 0.107 0.000 1.930 170 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 170 A C 1.938 179.591 177.584 0.114 0.000 1.175 170 A CA 1.063 53.149 52.037 0.082 0.000 0.627 170 A CB -0.274 18.756 19.000 0.051 0.000 0.815 170 A HN 0.092 nan 8.150 nan 0.000 0.443 171 L N -0.939 120.393 121.223 0.181 0.000 2.046 171 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 171 L C 2.302 179.327 176.870 0.258 0.000 1.077 171 L CA 1.165 56.135 54.840 0.217 0.000 0.747 171 L CB -0.926 41.309 42.059 0.294 0.000 0.896 171 L HN 0.264 nan 8.230 nan 0.000 0.432 172 L N -0.972 120.426 121.223 0.292 0.000 2.083 172 L HA -0.191 4.148 4.340 -0.000 0.000 0.209 172 L C 2.584 179.528 176.870 0.124 0.000 1.083 172 L CA 1.536 56.515 54.840 0.232 0.000 0.752 172 L CB -0.924 41.218 42.059 0.139 0.000 0.899 172 L HN 0.347 nan 8.230 nan 0.000 0.433 173 Q N -0.430 119.422 119.800 0.086 0.000 2.079 173 Q HA -0.179 4.161 4.340 -0.000 0.000 0.200 173 Q C 2.229 178.230 176.000 0.001 0.000 0.974 173 Q CA 1.222 57.043 55.803 0.029 0.000 0.840 173 Q CB -0.174 28.581 28.738 0.028 0.000 0.898 173 Q HN 0.509 nan 8.270 nan 0.000 0.430 174 K N 0.036 120.456 120.400 0.032 0.000 2.002 174 K HA -0.094 4.226 4.320 -0.000 0.000 0.209 174 K C 2.209 178.808 176.600 -0.003 0.000 1.048 174 K CA 1.343 57.640 56.287 0.016 0.000 0.930 174 K CB -0.277 32.248 32.500 0.042 0.000 0.714 174 K HN 0.027 nan 8.250 nan 0.000 0.438 175 V N 1.617 121.553 119.914 0.037 0.000 2.332 175 V HA -0.274 3.845 4.120 -0.000 0.000 0.248 175 V C 2.455 178.480 176.094 -0.115 0.000 1.055 175 V CA 2.031 64.350 62.300 0.032 0.000 1.038 175 V CB -0.777 31.137 31.823 0.152 0.000 0.651 175 V HN 0.365 nan 8.190 nan 0.000 0.450 176 A N -0.306 122.381 122.820 -0.221 0.000 1.908 176 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 176 A C 2.295 179.564 177.584 -0.525 0.000 1.181 176 A CA 2.051 53.681 52.037 -0.678 0.000 0.627 176 A CB -0.424 18.269 19.000 -0.511 0.000 0.818 176 A HN 0.560 nan 8.150 nan 0.000 0.445 177 K N -0.325 119.925 120.400 -0.249 0.000 1.985 177 K HA -0.168 4.151 4.320 -0.000 0.000 0.210 177 K C 1.782 178.302 176.600 -0.133 0.000 1.047 177 K CA 1.628 57.819 56.287 -0.159 0.000 0.932 177 K CB -0.309 32.142 32.500 -0.082 0.000 0.716 177 K HN 0.570 nan 8.250 nan 0.000 0.439 178 E N 0.546 120.689 120.200 -0.096 0.000 2.448 178 E HA -0.200 4.149 4.350 -0.000 0.000 0.203 178 E C 0.773 177.344 176.600 -0.048 0.000 1.046 178 E CA 0.971 57.340 56.400 -0.051 0.000 0.871 178 E CB 0.043 29.732 29.700 -0.018 0.000 0.790 178 E HN 0.390 nan 8.360 nan 0.000 0.545 179 E N -1.370 118.764 120.200 -0.111 0.000 2.641 179 E HA 0.156 4.505 4.350 -0.000 0.000 0.224 179 E C 0.518 177.121 176.600 0.005 0.000 0.951 179 E CA 0.222 56.604 56.400 -0.029 0.000 1.102 179 E CB 1.497 31.223 29.700 0.045 0.000 1.091 179 E HN 0.208 nan 8.360 nan 0.000 0.507 180 G N 2.280 111.032 108.800 -0.080 0.000 2.248 180 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.263 180 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.263 180 G C -0.338 174.614 174.900 0.086 0.000 1.082 180 G CA 0.538 45.635 45.100 -0.006 0.000 0.863 180 G HN 0.264 nan 8.290 nan 0.000 0.495 181 F N -1.855 118.106 119.950 0.018 0.000 2.601 181 F HA 0.842 5.369 4.527 -0.001 0.000 0.309 181 F C -2.820 172.985 175.800 0.008 0.000 1.089 181 F CA -3.673 54.334 58.000 0.011 0.000 0.940 181 F CB 0.552 39.558 39.000 0.010 0.000 1.273 181 F HN -0.011 nan 8.300 nan 0.000 0.450 182 P HA 0.388 nan 4.420 nan 0.000 0.275 182 P C -1.181 176.270 177.300 0.252 0.000 1.227 182 P CA -0.199 62.995 63.100 0.156 0.000 0.781 182 P CB 1.245 33.011 31.700 0.111 0.000 0.906 183 L N 2.602 123.897 121.223 0.121 0.000 2.470 183 L HA 0.293 4.633 4.340 -0.000 0.000 0.253 183 L C 0.185 177.092 176.870 0.062 0.000 1.163 183 L CA -0.253 54.665 54.840 0.130 0.000 0.932 183 L CB 0.305 42.436 42.059 0.120 0.000 1.213 183 L HN 0.410 nan 8.230 nan 0.000 0.485 184 T N 1.020 115.605 114.554 0.052 0.000 2.795 184 T HA 0.262 4.611 4.350 -0.000 0.000 0.314 184 T C 0.074 174.786 174.700 0.021 0.000 1.069 184 T CA 0.029 62.147 62.100 0.030 0.000 1.071 184 T CB 0.489 69.373 68.868 0.026 0.000 0.988 184 T HN 0.645 nan 8.240 nan 0.000 0.543 185 E N 0.572 120.779 120.200 0.012 0.000 2.199 185 E HA 0.607 4.957 4.350 -0.000 0.000 0.269 185 E C -0.169 176.428 176.600 -0.004 0.000 0.899 185 E CA -1.117 55.284 56.400 0.001 0.000 0.772 185 E CB 1.988 31.688 29.700 -0.000 0.000 1.155 185 E HN 0.920 nan 8.360 nan 0.000 0.408 186 G N 0.510 109.301 108.800 -0.014 0.000 2.695 186 G HA2 0.432 4.392 3.960 -0.000 0.000 0.290 186 G HA3 0.432 4.392 3.960 -0.000 0.000 0.290 186 G C -1.242 173.643 174.900 -0.025 0.000 1.410 186 G CA -0.508 44.587 45.100 -0.009 0.000 0.844 186 G HN 0.306 nan 8.290 nan 0.000 0.478 187 V N 1.013 120.922 119.914 -0.009 0.000 2.406 187 V HA 0.377 4.496 4.120 -0.000 0.000 0.272 187 V C -0.503 175.628 176.094 0.061 0.000 1.043 187 V CA -0.397 61.902 62.300 -0.001 0.000 0.915 187 V CB 0.847 32.669 31.823 -0.002 0.000 0.988 187 V HN 0.564 nan 8.190 nan 0.000 0.466 188 F N 6.478 126.397 119.950 -0.053 0.000 2.404 188 F HA 0.618 5.144 4.527 -0.000 0.000 0.345 188 F C -0.036 175.800 175.800 0.060 0.000 1.110 188 F CA -0.394 57.611 58.000 0.008 0.000 1.130 188 F CB 1.514 40.518 39.000 0.006 0.000 1.129 188 F HN 0.340 nan 8.300 nan 0.000 0.500 189 V N 6.799 126.321 119.914 -0.652 0.000 2.409 189 V HA 0.568 4.688 4.120 -0.000 0.000 0.291 189 V C -0.523 175.191 176.094 -0.632 0.000 1.020 189 V CA -0.135 61.928 62.300 -0.395 0.000 0.848 189 V CB 1.142 32.859 31.823 -0.177 0.000 0.990 189 V HN 0.962 nan 8.190 nan 0.000 0.430 190 S N 6.022 121.576 115.700 -0.243 0.000 2.592 190 S HA 0.599 5.068 4.470 -0.000 0.000 0.271 190 S C -0.788 173.853 174.600 0.068 0.000 1.326 190 S CA -0.271 57.922 58.200 -0.012 0.000 1.024 190 S CB 1.055 64.339 63.200 0.140 0.000 0.921 190 S HN 1.230 nan 8.310 nan 0.000 0.527 191 Y N 2.559 122.851 120.300 -0.013 0.000 2.457 191 Y HA 0.452 5.002 4.550 -0.000 0.000 0.343 191 Y C -2.276 173.663 175.900 0.066 0.000 0.994 191 Y CA -2.153 55.947 58.100 0.001 0.000 1.031 191 Y CB 2.133 40.596 38.460 0.006 0.000 1.246 191 Y HN 0.493 nan 8.280 nan 0.000 0.449 192 P HA 0.050 nan 4.420 nan 0.000 0.215 192 P C 0.522 177.885 177.300 0.105 0.000 1.157 192 P CA 2.182 65.225 63.100 -0.095 0.000 0.863 192 P CB 0.314 31.910 31.700 -0.174 0.000 0.787 193 G N 0.729 109.456 108.800 -0.121 0.000 2.693 193 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.226 193 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.226 193 G C -1.854 173.050 174.900 0.006 0.000 1.354 193 G CA 0.194 45.327 45.100 0.055 0.000 0.873 193 G HN 0.196 nan 8.290 nan 0.000 0.562 194 P HA 0.041 nan 4.420 nan 0.000 0.241 194 P C 0.592 177.679 177.300 -0.355 0.000 1.191 194 P CA 0.750 63.605 63.100 -0.407 0.000 0.771 194 P CB -0.347 31.023 31.700 -0.551 0.000 0.929 195 N N 0.494 119.111 118.700 -0.139 0.000 2.482 195 N HA 0.016 4.756 4.740 -0.000 0.000 0.260 195 N C -0.236 175.255 175.510 -0.032 0.000 1.236 195 N CA -0.206 52.806 53.050 -0.064 0.000 0.938 195 N CB 0.490 39.016 38.487 0.065 0.000 1.128 195 N HN -0.148 nan 8.380 nan 0.000 0.448 196 F N 0.283 120.280 119.950 0.078 0.000 2.375 196 F HA 0.155 4.682 4.527 -0.000 0.000 0.313 196 F C 1.095 176.877 175.800 -0.031 0.000 1.176 196 F CA -0.347 57.671 58.000 0.030 0.000 1.142 196 F CB 0.364 39.359 39.000 -0.009 0.000 1.275 196 F HN 0.418 nan 8.300 nan 0.000 0.544 197 E N -0.354 119.810 120.200 -0.060 0.000 2.390 197 E HA 0.227 4.577 4.350 -0.000 0.000 0.261 197 E C -0.027 176.530 176.600 -0.072 0.000 1.076 197 E CA -0.306 55.906 56.400 -0.315 0.000 0.905 197 E CB 0.211 29.567 29.700 -0.573 0.000 0.984 197 E HN 0.548 nan 8.360 nan 0.000 0.427 198 T N -1.577 112.952 114.554 -0.041 0.000 2.849 198 T HA 0.433 4.783 4.350 -0.000 0.000 0.284 198 T C 1.131 175.812 174.700 -0.032 0.000 1.004 198 T CA -0.343 61.755 62.100 -0.003 0.000 1.021 198 T CB 1.337 70.219 68.868 0.024 0.000 1.013 198 T HN 0.422 nan 8.240 nan 0.000 0.527 199 A N 0.998 123.806 122.820 -0.020 0.000 1.902 199 A HA 0.196 4.515 4.320 -0.000 0.000 0.217 199 A C 2.617 180.186 177.584 -0.024 0.000 1.181 199 A CA 1.658 53.679 52.037 -0.027 0.000 0.623 199 A CB -1.510 17.478 19.000 -0.019 0.000 0.818 199 A HN 1.202 nan 8.150 nan 0.000 0.443 200 A N -0.208 122.605 122.820 -0.012 0.000 1.930 200 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 200 A C 1.897 179.476 177.584 -0.008 0.000 1.175 200 A CA 1.613 53.647 52.037 -0.006 0.000 0.627 200 A CB -0.488 18.515 19.000 0.005 0.000 0.815 200 A HN 0.636 nan 8.150 nan 0.000 0.443 201 E N -0.376 119.817 120.200 -0.011 0.000 2.106 201 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 201 E C 1.798 178.369 176.600 -0.049 0.000 0.984 201 E CA 0.929 57.321 56.400 -0.013 0.000 0.806 201 E CB -0.167 29.529 29.700 -0.008 0.000 0.750 201 E HN 0.511 nan 8.360 nan 0.000 0.458 202 I N 0.882 121.409 120.570 -0.071 0.000 2.226 202 I HA -0.223 3.946 4.170 -0.000 0.000 0.245 202 I C 2.315 178.404 176.117 -0.047 0.000 1.100 202 I CA 1.343 62.598 61.300 -0.076 0.000 1.374 202 I CB -0.792 37.162 38.000 -0.076 0.000 1.057 202 I HN 0.081 nan 8.210 nan 0.000 0.413 203 R N -0.060 120.420 120.500 -0.033 0.000 2.096 203 R HA -0.170 4.169 4.340 -0.000 0.000 0.235 203 R C 2.284 178.574 176.300 -0.018 0.000 1.127 203 R CA 1.255 57.341 56.100 -0.023 0.000 0.968 203 R CB -0.298 29.992 30.300 -0.016 0.000 0.861 203 R HN 0.304 nan 8.270 nan 0.000 0.440 204 M N 0.237 119.828 119.600 -0.014 0.000 2.159 204 M HA -0.190 4.290 4.480 -0.000 0.000 0.263 204 M C 1.778 178.072 176.300 -0.011 0.000 1.063 204 M CA 1.799 57.095 55.300 -0.007 0.000 1.110 204 M CB -0.126 32.477 32.600 0.004 0.000 1.374 204 M HN 0.198 nan 8.290 nan 0.000 0.411 205 M N -0.236 119.350 119.600 -0.023 0.000 2.229 205 M HA -0.208 4.272 4.480 -0.000 0.000 0.264 205 M C 2.059 178.341 176.300 -0.030 0.000 1.063 205 M CA 1.562 56.843 55.300 -0.032 0.000 1.114 205 M CB -0.329 32.237 32.600 -0.058 0.000 1.387 205 M HN 0.377 nan 8.290 nan 0.000 0.420 206 Q N 0.521 120.304 119.800 -0.028 0.000 2.016 206 Q HA -0.108 4.232 4.340 -0.000 0.000 0.200 206 Q C 2.038 178.029 176.000 -0.015 0.000 0.978 206 Q CA 1.356 57.146 55.803 -0.022 0.000 0.833 206 Q CB -0.159 28.567 28.738 -0.021 0.000 0.895 206 Q HN 0.501 nan 8.270 nan 0.000 0.427 207 I N 0.304 120.867 120.570 -0.012 0.000 2.248 207 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 207 I C 1.932 178.046 176.117 -0.006 0.000 1.107 207 I CA 0.966 62.261 61.300 -0.008 0.000 1.373 207 I CB -0.117 37.879 38.000 -0.006 0.000 1.055 207 I HN 0.211 nan 8.210 nan 0.000 0.418 208 I N 0.348 120.915 120.570 -0.006 0.000 3.291 208 I HA -0.035 4.135 4.170 -0.000 0.000 0.279 208 I C 1.525 177.640 176.117 -0.003 0.000 1.294 208 I CA 0.974 62.273 61.300 -0.003 0.000 1.428 208 I CB -0.276 37.724 38.000 -0.000 0.000 1.070 208 I HN 0.386 nan 8.210 nan 0.000 0.478 209 G N -0.332 108.464 108.800 -0.007 0.000 2.138 209 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.193 209 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.193 209 G C 0.646 175.540 174.900 -0.010 0.000 0.998 209 G CA -0.229 44.867 45.100 -0.007 0.000 0.668 209 G HN 0.713 nan 8.290 nan 0.000 0.516 210 G N -0.866 107.923 108.800 -0.019 0.000 2.448 210 G HA2 0.537 4.497 3.960 -0.000 0.000 0.285 210 G HA3 0.537 4.497 3.960 -0.000 0.000 0.285 210 G C 0.284 175.167 174.900 -0.028 0.000 1.176 210 G CA 0.319 45.402 45.100 -0.030 0.000 0.852 210 G HN 0.064 nan 8.290 nan 0.000 0.530 211 D N -0.642 119.744 120.400 -0.023 0.000 2.469 211 D HA 0.099 4.738 4.640 -0.000 0.000 0.240 211 D C 0.508 176.804 176.300 -0.007 0.000 1.087 211 D CA 0.561 54.555 54.000 -0.010 0.000 0.876 211 D CB 1.296 42.098 40.800 0.003 0.000 1.160 211 D HN 0.163 nan 8.370 nan 0.000 0.497 212 V N 1.066 120.972 119.914 -0.014 0.000 2.876 212 V HA 0.509 4.629 4.120 -0.000 0.000 0.312 212 V C -0.658 175.323 176.094 -0.188 0.000 1.085 212 V CA -0.975 61.326 62.300 0.002 0.000 0.945 212 V CB 3.162 35.088 31.823 0.171 0.000 1.017 212 V HN -0.164 nan 8.190 nan 0.000 0.428 213 V N 2.189 121.999 119.914 -0.173 0.000 2.709 213 V HA 1.037 5.157 4.120 -0.000 0.000 0.308 213 V C 0.009 176.021 176.094 -0.137 0.000 1.062 213 V CA 0.671 62.779 62.300 -0.319 0.000 0.901 213 V CB 1.671 33.387 31.823 -0.178 0.000 1.003 213 V HN 1.221 nan 8.190 nan 0.000 0.425 214 G N 4.409 113.091 108.800 -0.196 0.000 2.600 214 G HA2 0.450 4.410 3.960 -0.000 0.000 0.293 214 G HA3 0.450 4.410 3.960 -0.000 0.000 0.293 214 G C -0.588 174.548 174.900 0.393 0.000 1.408 214 G CA -0.558 44.730 45.100 0.313 0.000 0.782 214 G HN 0.662 nan 8.290 nan 0.000 0.482 215 M N 0.928 120.808 119.600 0.467 0.000 2.404 215 M HA 0.266 4.746 4.480 -0.000 0.000 0.271 215 M C 0.872 177.434 176.300 0.436 0.000 1.128 215 M CA -0.069 55.498 55.300 0.446 0.000 0.982 215 M CB 0.471 33.361 32.600 0.483 0.000 1.445 215 M HN 0.569 nan 8.290 nan 0.000 0.495 216 S N -1.996 113.972 115.700 0.446 0.000 3.605 216 S HA 0.701 5.170 4.470 -0.000 0.000 0.301 216 S C 0.924 175.596 174.600 0.120 0.000 1.083 216 S CA -0.195 58.151 58.200 0.243 0.000 1.109 216 S CB 1.691 65.002 63.200 0.186 0.000 1.364 216 S HN 0.011 nan 8.310 nan 0.000 0.758 217 V N -0.899 118.990 119.914 -0.041 0.000 0.558 217 V HA -0.351 3.769 4.120 -0.000 0.000 0.092 217 V C 1.994 178.044 176.094 -0.074 0.000 2.022 217 V CA 1.873 64.078 62.300 -0.158 0.000 3.478 217 V CB -2.415 29.030 31.823 -0.629 0.000 0.770 217 V HN 0.756 nan 8.190 nan 0.000 0.801 218 V N 1.423 121.308 119.914 -0.048 0.000 2.278 218 V HA -0.230 3.889 4.120 -0.000 0.000 0.251 218 V C 0.290 176.350 176.094 -0.057 0.000 1.062 218 V CA 3.369 65.588 62.300 -0.136 0.000 1.038 218 V CB -1.684 30.007 31.823 -0.219 0.000 0.646 218 V HN 0.564 nan 8.190 nan 0.000 0.447 219 P HA -0.126 nan 4.420 nan 0.000 0.214 219 P C 1.534 178.808 177.300 -0.043 0.000 1.163 219 P CA 1.379 64.458 63.100 -0.035 0.000 0.883 219 P CB -0.016 31.661 31.700 -0.039 0.000 0.788 220 E N -0.630 119.536 120.200 -0.056 0.000 2.058 220 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 220 E C 2.040 178.619 176.600 -0.035 0.000 0.997 220 E CA 1.097 57.462 56.400 -0.059 0.000 0.801 220 E CB -1.393 28.282 29.700 -0.042 0.000 0.746 220 E HN 0.004 nan 8.360 nan 0.000 0.450 221 V N 0.886 120.787 119.914 -0.020 0.000 2.295 221 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 221 V C 2.206 178.324 176.094 0.040 0.000 1.049 221 V CA 1.623 63.907 62.300 -0.027 0.000 1.024 221 V CB -0.427 31.379 31.823 -0.028 0.000 0.648 221 V HN 0.254 nan 8.190 nan 0.000 0.447 222 I N 0.003 120.642 120.570 0.116 0.000 2.286 222 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 222 I C 2.534 178.747 176.117 0.159 0.000 1.115 222 I CA 1.484 62.917 61.300 0.221 0.000 1.392 222 I CB -0.341 37.798 38.000 0.233 0.000 1.065 222 I HN 0.261 nan 8.210 nan 0.000 0.418 223 S N 0.742 116.464 115.700 0.036 0.000 2.382 223 S HA -0.157 4.313 4.470 -0.000 0.000 0.228 223 S C 2.243 176.807 174.600 -0.059 0.000 1.027 223 S CA 1.288 59.459 58.200 -0.049 0.000 0.991 223 S CB -0.316 62.817 63.200 -0.112 0.000 0.823 223 S HN 0.552 nan 8.310 nan 0.000 0.469 224 A N 2.227 125.024 122.820 -0.038 0.000 1.898 224 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 224 A C 2.143 179.699 177.584 -0.048 0.000 1.181 224 A CA 1.027 53.040 52.037 -0.039 0.000 0.620 224 A CB -0.349 18.631 19.000 -0.033 0.000 0.819 224 A HN 0.240 nan 8.150 nan 0.000 0.442 225 R N -0.597 119.895 120.500 -0.013 0.000 2.092 225 R HA -0.115 4.224 4.340 -0.000 0.000 0.231 225 R C 2.082 178.276 176.300 -0.177 0.000 1.119 225 R CA 1.434 57.538 56.100 0.007 0.000 0.970 225 R CB -1.314 29.091 30.300 0.175 0.000 0.864 225 R HN 0.851 nan 8.270 nan 0.000 0.440 226 H N 0.761 119.502 119.070 -0.549 0.000 2.319 226 H HA -0.128 4.427 4.556 -0.001 0.000 0.299 226 H C 1.095 176.148 175.328 -0.459 0.000 1.092 226 H CA 2.017 57.442 56.048 -1.038 0.000 1.302 226 H CB 0.201 29.364 29.762 -0.998 0.000 1.373 226 H HN 0.328 nan 8.280 nan 0.000 0.497 227 C N 0.975 120.100 119.300 -0.292 0.000 2.480 227 C HA 0.226 4.686 4.460 -0.000 0.000 0.317 227 C C 0.422 175.342 174.990 -0.117 0.000 1.300 227 C CA 0.026 58.932 59.018 -0.187 0.000 1.706 227 C CB -1.542 26.190 27.740 -0.014 0.000 1.840 227 C HN 0.618 nan 8.230 nan 0.000 0.596 228 D N 0.071 120.389 120.400 -0.136 0.000 2.697 228 D HA -0.192 4.448 4.640 -0.000 0.000 0.238 228 D C -0.415 175.870 176.300 -0.025 0.000 1.152 228 D CA 0.598 54.557 54.000 -0.069 0.000 0.666 228 D CB -1.120 39.639 40.800 -0.068 0.000 1.037 228 D HN 0.760 nan 8.370 nan 0.000 0.423 229 L N 1.013 122.225 121.223 -0.019 0.000 2.313 229 L HA 0.373 4.712 4.340 -0.000 0.000 0.283 229 L C 0.603 177.477 176.870 0.006 0.000 1.013 229 L CA -0.879 53.965 54.840 0.007 0.000 0.816 229 L CB 0.954 43.022 42.059 0.015 0.000 1.236 229 L HN -0.030 nan 8.230 nan 0.000 0.419 230 K N 2.623 123.048 120.400 0.042 0.000 2.258 230 K HA 0.409 4.729 4.320 -0.000 0.000 0.264 230 K C -0.887 175.721 176.600 0.014 0.000 1.007 230 K CA -0.361 55.970 56.287 0.073 0.000 0.941 230 K CB 1.505 34.148 32.500 0.238 0.000 0.966 230 K HN 0.317 nan 8.250 nan 0.000 0.480 231 V N 2.167 122.068 119.914 -0.023 0.000 2.823 231 V HA 0.424 4.544 4.120 -0.000 0.000 0.312 231 V C -0.762 175.260 176.094 -0.120 0.000 1.072 231 V CA -0.896 61.325 62.300 -0.131 0.000 0.937 231 V CB 2.140 33.807 31.823 -0.261 0.000 1.013 231 V HN 0.460 nan 8.190 nan 0.000 0.430 232 V N 1.787 121.557 119.914 -0.240 0.000 2.789 232 V HA 0.994 5.114 4.120 -0.000 0.000 0.311 232 V C -0.229 175.637 176.094 -0.380 0.000 1.073 232 V CA -0.604 61.463 62.300 -0.388 0.000 0.921 232 V CB 1.713 32.980 31.823 -0.926 0.000 1.009 232 V HN 1.160 nan 8.190 nan 0.000 0.426 233 A N 3.133 125.807 122.820 -0.244 0.000 2.513 233 A HA 0.876 5.195 4.320 -0.000 0.000 0.296 233 A C -1.490 176.061 177.584 -0.056 0.000 1.052 233 A CA -0.506 51.472 52.037 -0.098 0.000 0.714 233 A CB 1.973 21.046 19.000 0.122 0.000 1.279 233 A HN 0.869 nan 8.150 nan 0.000 0.397 234 V N 1.399 121.359 119.914 0.077 0.000 2.638 234 V HA 0.658 4.778 4.120 -0.000 0.000 0.306 234 V C 0.037 176.255 176.094 0.206 0.000 1.052 234 V CA -0.587 61.783 62.300 0.117 0.000 0.885 234 V CB 2.144 34.057 31.823 0.150 0.000 0.999 234 V HN 0.901 nan 8.190 nan 0.000 0.424 235 S N 2.694 118.453 115.700 0.097 0.000 2.475 235 S HA 0.770 5.240 4.470 -0.000 0.000 0.298 235 S C 0.095 174.747 174.600 0.088 0.000 1.119 235 S CA -0.451 57.845 58.200 0.161 0.000 1.085 235 S CB 1.742 65.052 63.200 0.183 0.000 1.028 235 S HN 1.082 nan 8.310 nan 0.000 0.489 236 A N 3.555 126.496 122.820 0.201 0.000 2.260 236 A HA 0.528 4.847 4.320 -0.000 0.000 0.312 236 A C -0.050 177.603 177.584 0.114 0.000 1.321 236 A CA -0.615 51.503 52.037 0.135 0.000 0.928 236 A CB -0.149 19.039 19.000 0.313 0.000 1.158 236 A HN 0.698 nan 8.150 nan 0.000 0.542 237 I N 3.996 124.599 120.570 0.054 0.000 2.505 237 I HA 0.055 4.224 4.170 -0.000 0.000 0.287 237 I C 1.633 177.779 176.117 0.048 0.000 1.104 237 I CA 0.653 61.987 61.300 0.057 0.000 1.387 237 I CB 0.186 38.204 38.000 0.029 0.000 1.404 237 I HN 0.796 nan 8.210 nan 0.000 0.528 238 T N 2.544 117.133 114.554 0.059 0.000 3.014 238 T HA 0.160 4.510 4.350 -0.000 0.000 0.250 238 T C 0.527 175.230 174.700 0.006 0.000 1.060 238 T CA -0.136 61.986 62.100 0.037 0.000 1.040 238 T CB 0.204 69.105 68.868 0.055 0.000 0.971 238 T HN 0.723 nan 8.240 nan 0.000 0.497 239 N N -0.361 118.341 118.700 0.003 0.000 3.373 239 N HA 0.197 4.937 4.740 -0.000 0.000 0.275 239 N C -1.564 173.933 175.510 -0.021 0.000 1.489 239 N CA -0.841 52.194 53.050 -0.026 0.000 0.872 239 N CB 0.631 39.079 38.487 -0.066 0.000 1.555 239 N HN -0.082 nan 8.380 nan 0.000 0.500 240 M N 1.106 120.684 119.600 -0.038 0.000 2.233 240 M HA 0.468 4.948 4.480 -0.000 0.000 0.355 240 M C 0.739 177.008 176.300 -0.051 0.000 1.191 240 M CA -0.418 54.860 55.300 -0.036 0.000 1.101 240 M CB 0.756 33.335 32.600 -0.035 0.000 1.592 240 M HN 0.769 nan 8.290 nan 0.000 0.461 241 A N 2.213 125.006 122.820 -0.045 0.000 2.492 241 A HA 0.116 4.436 4.320 -0.000 0.000 0.236 241 A C 0.336 177.877 177.584 -0.071 0.000 1.078 241 A CA -0.199 51.802 52.037 -0.060 0.000 0.773 241 A CB -0.087 18.877 19.000 -0.061 0.000 1.023 241 A HN 0.779 nan 8.150 nan 0.000 0.504 242 E N 0.033 120.183 120.200 -0.083 0.000 2.708 242 E HA 0.259 4.609 4.350 -0.000 0.000 0.260 242 E C 1.315 177.881 176.600 -0.057 0.000 0.937 242 E CA 1.906 58.260 56.400 -0.076 0.000 0.953 242 E CB -0.347 29.315 29.700 -0.065 0.000 0.915 242 E HN 1.747 nan 8.360 nan 0.000 0.487 243 G N 3.526 112.296 108.800 -0.049 0.000 2.199 243 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.254 243 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.254 243 G C 0.733 175.612 174.900 -0.034 0.000 0.982 243 G CA 0.363 45.441 45.100 -0.037 0.000 0.632 243 G HN 0.496 nan 8.290 nan 0.000 0.529 244 L N 1.016 122.216 121.223 -0.039 0.000 2.607 244 L HA 0.430 4.769 4.340 -0.000 0.000 0.228 244 L C 1.321 178.172 176.870 -0.032 0.000 1.123 244 L CA 0.824 55.644 54.840 -0.033 0.000 0.890 244 L CB 0.025 42.064 42.059 -0.033 0.000 1.103 244 L HN 0.578 nan 8.230 nan 0.000 0.468 245 S N -2.435 113.243 115.700 -0.037 0.000 2.672 245 S HA 0.195 4.665 4.470 -0.000 0.000 0.271 245 S C -0.395 174.184 174.600 -0.036 0.000 1.171 245 S CA -0.381 57.798 58.200 -0.034 0.000 0.817 245 S CB 1.290 64.468 63.200 -0.037 0.000 1.150 245 S HN 0.159 nan 8.310 nan 0.000 0.478 246 D N -0.175 120.206 120.400 -0.033 0.000 2.350 246 D HA 0.220 4.860 4.640 -0.000 0.000 0.213 246 D C 0.227 176.505 176.300 -0.037 0.000 1.031 246 D CA -0.140 53.842 54.000 -0.031 0.000 0.861 246 D CB -0.040 40.746 40.800 -0.024 0.000 0.926 246 D HN 0.314 nan 8.370 nan 0.000 0.520 247 V N 1.142 121.028 119.914 -0.046 0.000 2.555 247 V HA 0.020 4.140 4.120 -0.000 0.000 0.286 247 V C 0.595 176.644 176.094 -0.075 0.000 1.044 247 V CA -0.567 61.700 62.300 -0.056 0.000 1.026 247 V CB 1.090 32.877 31.823 -0.060 0.000 0.981 247 V HN 0.138 nan 8.190 nan 0.000 0.480 248 K N 5.120 125.477 120.400 -0.071 0.000 2.276 248 K HA 0.429 4.749 4.320 -0.000 0.000 0.283 248 K C -0.719 175.802 176.600 -0.133 0.000 1.044 248 K CA -0.468 55.769 56.287 -0.084 0.000 0.944 248 K CB 0.521 32.989 32.500 -0.052 0.000 1.012 248 K HN 0.556 nan 8.250 nan 0.000 0.472 249 L N 3.315 124.410 121.223 -0.214 0.000 2.334 249 L HA 0.353 4.692 4.340 -0.000 0.000 0.277 249 L C 0.056 176.736 176.870 -0.316 0.000 1.075 249 L CA -0.386 54.213 54.840 -0.402 0.000 0.804 249 L CB 1.382 42.968 42.059 -0.787 0.000 1.174 249 L HN 0.792 nan 8.230 nan 0.000 0.438 250 S N -1.197 114.374 115.700 -0.214 0.000 2.611 250 S HA 0.195 4.665 4.470 -0.000 0.000 0.268 250 S C 0.246 174.991 174.600 0.243 0.000 1.156 250 S CA -0.815 57.450 58.200 0.108 0.000 0.817 250 S CB 1.322 64.570 63.200 0.080 0.000 1.122 250 S HN 0.699 nan 8.310 nan 0.000 0.466 251 H N 0.386 119.597 119.070 0.236 0.000 2.462 251 H HA 0.068 4.624 4.556 -0.001 0.000 0.292 251 H C 1.993 177.394 175.328 0.122 0.000 1.049 251 H CA 1.394 57.566 56.048 0.208 0.000 1.334 251 H CB -0.117 29.741 29.762 0.160 0.000 1.404 251 H HN 0.763 nan 8.280 nan 0.000 0.544 252 A N 0.498 123.378 122.820 0.099 0.000 1.969 252 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 252 A C 2.280 179.845 177.584 -0.032 0.000 1.169 252 A CA 1.509 53.551 52.037 0.008 0.000 0.635 252 A CB -0.325 18.694 19.000 0.032 0.000 0.810 252 A HN 0.435 nan 8.150 nan 0.000 0.445 253 Q N -0.952 118.836 119.800 -0.020 0.000 2.311 253 Q HA -0.024 4.316 4.340 -0.000 0.000 0.203 253 Q C 1.756 177.731 176.000 -0.042 0.000 0.954 253 Q CA 1.845 57.625 55.803 -0.039 0.000 0.885 253 Q CB -0.302 28.402 28.738 -0.056 0.000 0.963 253 Q HN 0.500 nan 8.270 nan 0.000 0.471 254 T N 0.007 114.536 114.554 -0.042 0.000 2.937 254 T HA 0.074 4.424 4.350 -0.000 0.000 0.260 254 T C 1.429 176.088 174.700 -0.068 0.000 1.051 254 T CA 0.660 62.745 62.100 -0.025 0.000 1.141 254 T CB 0.026 68.921 68.868 0.045 0.000 0.879 254 T HN 0.211 nan 8.240 nan 0.000 0.459 255 L N 0.569 121.703 121.223 -0.148 0.000 2.131 255 L HA 0.096 4.436 4.340 -0.000 0.000 0.206 255 L C 2.935 179.765 176.870 -0.066 0.000 1.087 255 L CA 0.824 55.587 54.840 -0.129 0.000 0.767 255 L CB -0.498 41.454 42.059 -0.177 0.000 0.917 255 L HN 0.213 nan 8.230 nan 0.000 0.441 256 A N 0.182 122.967 122.820 -0.058 0.000 1.855 256 A HA -0.089 4.230 4.320 -0.000 0.000 0.215 256 A C 2.353 179.923 177.584 -0.024 0.000 1.191 256 A CA 1.540 53.554 52.037 -0.038 0.000 0.613 256 A CB -0.677 18.302 19.000 -0.035 0.000 0.829 256 A HN 0.346 nan 8.150 nan 0.000 0.442 257 A N -0.653 122.155 122.820 -0.019 0.000 2.235 257 A HA 0.436 4.756 4.320 -0.000 0.000 0.208 257 A C 1.934 179.523 177.584 0.008 0.000 1.172 257 A CA 1.125 53.157 52.037 -0.008 0.000 0.786 257 A CB -0.639 18.355 19.000 -0.009 0.000 0.804 257 A HN 0.969 nan 8.150 nan 0.000 0.479 258 A N -0.728 122.100 122.820 0.014 0.000 2.238 258 A HA 0.185 4.505 4.320 -0.000 0.000 0.208 258 A C 1.606 179.210 177.584 0.034 0.000 1.177 258 A CA 1.250 53.312 52.037 0.042 0.000 0.804 258 A CB -0.197 18.830 19.000 0.045 0.000 0.823 258 A HN 0.447 nan 8.150 nan 0.000 0.482 259 E N -0.494 119.712 120.200 0.010 0.000 2.307 259 E HA 0.154 4.504 4.350 -0.000 0.000 0.195 259 E C 1.610 178.209 176.600 -0.001 0.000 0.975 259 E CA 0.230 56.631 56.400 0.002 0.000 0.878 259 E CB -0.201 29.494 29.700 -0.010 0.000 0.845 259 E HN 0.578 nan 8.360 nan 0.000 0.488 260 L N 0.305 121.526 121.223 -0.003 0.000 2.083 260 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 260 L C 2.014 178.870 176.870 -0.023 0.000 1.083 260 L CA 1.571 56.404 54.840 -0.012 0.000 0.752 260 L CB -0.290 41.762 42.059 -0.013 0.000 0.899 260 L HN 0.102 nan 8.230 nan 0.000 0.433 261 S N -1.501 114.191 115.700 -0.013 0.000 2.548 261 S HA -0.007 4.463 4.470 -0.000 0.000 0.215 261 S C 1.745 176.355 174.600 0.016 0.000 0.976 261 S CA -0.125 58.052 58.200 -0.037 0.000 0.908 261 S CB 0.033 63.214 63.200 -0.032 0.000 0.781 261 S HN 0.262 nan 8.310 nan 0.000 0.519 262 K N 1.273 121.700 120.400 0.045 0.000 2.044 262 K HA -0.216 4.103 4.320 -0.000 0.000 0.210 262 K C 2.300 178.926 176.600 0.043 0.000 1.049 262 K CA 1.665 57.989 56.287 0.062 0.000 0.927 262 K CB -0.152 32.358 32.500 0.016 0.000 0.713 262 K HN 0.196 nan 8.250 nan 0.000 0.443 263 Q N 0.877 120.678 119.800 0.002 0.000 2.079 263 Q HA -0.070 4.269 4.340 -0.000 0.000 0.200 263 Q C 1.665 177.655 176.000 -0.017 0.000 0.974 263 Q CA 1.494 57.297 55.803 -0.000 0.000 0.840 263 Q CB -0.243 28.493 28.738 -0.004 0.000 0.898 263 Q HN 0.299 nan 8.270 nan 0.000 0.430 264 N N -0.599 118.027 118.700 -0.123 0.000 2.166 264 N HA -0.128 4.611 4.740 -0.000 0.000 0.186 264 N C 1.339 176.718 175.510 -0.219 0.000 1.019 264 N CA 0.735 53.563 53.050 -0.369 0.000 0.856 264 N CB -0.345 37.637 38.487 -0.842 0.000 0.993 264 N HN 0.191 nan 8.380 nan 0.000 0.426 265 F N 1.766 121.599 119.950 -0.195 0.000 2.113 265 F HA 0.053 4.580 4.527 -0.000 0.000 0.297 265 F C 2.178 177.956 175.800 -0.036 0.000 1.103 265 F CA 0.507 58.458 58.000 -0.083 0.000 1.248 265 F CB -0.576 38.390 39.000 -0.057 0.000 0.999 265 F HN -0.073 nan 8.300 nan 0.000 0.475 266 I N 0.042 120.717 120.570 0.175 0.000 2.127 266 I HA -0.395 3.775 4.170 -0.000 0.000 0.241 266 I C 1.949 178.127 176.117 0.101 0.000 1.075 266 I CA 1.971 63.305 61.300 0.057 0.000 1.334 266 I CB -0.745 37.256 38.000 0.001 0.000 1.040 266 I HN 0.182 nan 8.210 nan 0.000 0.405 267 N N 0.663 119.443 118.700 0.133 0.000 2.166 267 N HA -0.214 4.525 4.740 -0.000 0.000 0.186 267 N C 1.838 177.504 175.510 0.260 0.000 1.019 267 N CA 0.868 54.026 53.050 0.180 0.000 0.856 267 N CB -0.152 38.464 38.487 0.215 0.000 0.993 267 N HN 0.197 nan 8.380 nan 0.000 0.426 268 L N 1.240 122.670 121.223 0.344 0.000 2.017 268 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 268 L C 1.820 178.910 176.870 0.367 0.000 1.073 268 L CA 1.436 56.527 54.840 0.418 0.000 0.745 268 L CB -0.361 41.983 42.059 0.476 0.000 0.894 268 L HN 0.170 nan 8.230 nan 0.000 0.432 269 I N -1.396 119.347 120.570 0.288 0.000 2.179 269 I HA -0.356 3.814 4.170 -0.000 0.000 0.242 269 I C 2.495 178.726 176.117 0.192 0.000 1.088 269 I CA 1.407 62.801 61.300 0.157 0.000 1.357 269 I CB -0.397 37.532 38.000 -0.117 0.000 1.051 269 I HN 0.375 nan 8.210 nan 0.000 0.409 270 C N 0.689 120.065 119.300 0.125 0.000 2.435 270 C HA -0.076 4.384 4.460 -0.000 0.000 0.279 270 C C 2.905 177.989 174.990 0.157 0.000 1.321 270 C CA 1.087 60.170 59.018 0.108 0.000 1.752 270 C CB -1.636 26.139 27.740 0.059 0.000 1.959 270 C HN 0.684 nan 8.230 nan 0.000 0.500 271 G N -0.765 108.153 108.800 0.197 0.000 2.422 271 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.218 271 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.218 271 G C 1.389 176.422 174.900 0.223 0.000 1.140 271 G CA 0.577 45.787 45.100 0.183 0.000 0.775 271 G HN 0.510 nan 8.290 nan 0.000 0.545 272 F N 0.713 120.764 119.950 0.168 0.000 2.146 272 F HA 0.037 4.563 4.527 -0.001 0.000 0.298 272 F C 2.263 178.159 175.800 0.159 0.000 1.096 272 F CA 0.719 58.836 58.000 0.195 0.000 1.275 272 F CB -0.102 39.087 39.000 0.315 0.000 1.008 272 F HN 0.020 nan 8.300 nan 0.000 0.480 273 L N 1.001 122.376 121.223 0.253 0.000 2.012 273 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 273 L C 2.646 179.519 176.870 0.005 0.000 1.073 273 L CA 1.799 56.708 54.840 0.116 0.000 0.748 273 L CB -1.407 40.766 42.059 0.189 0.000 0.891 273 L HN 0.185 nan 8.230 nan 0.000 0.431 274 R N -0.227 120.296 120.500 0.039 0.000 2.103 274 R HA -0.193 4.146 4.340 -0.000 0.000 0.242 274 R C 2.112 178.398 176.300 -0.022 0.000 1.142 274 R CA 1.620 57.731 56.100 0.019 0.000 0.960 274 R CB -0.052 30.272 30.300 0.040 0.000 0.858 274 R HN 0.286 nan 8.270 nan 0.000 0.439 275 K N -0.151 120.217 120.400 -0.054 0.000 2.439 275 K HA -0.032 4.288 4.320 -0.000 0.000 0.197 275 K C 1.677 178.198 176.600 -0.133 0.000 1.041 275 K CA 0.569 56.808 56.287 -0.079 0.000 0.970 275 K CB 0.150 32.616 32.500 -0.057 0.000 0.773 275 K HN 0.334 nan 8.250 nan 0.000 0.479 276 I N 0.314 120.762 120.570 -0.203 0.000 4.070 276 I HA 0.067 4.237 4.170 -0.000 0.000 0.328 276 I C 0.638 176.711 176.117 -0.073 0.000 1.298 276 I CA -0.080 61.117 61.300 -0.172 0.000 1.173 276 I CB 0.097 37.898 38.000 -0.331 0.000 1.051 276 I HN -0.044 nan 8.210 nan 0.000 0.409 277 A N 0.000 122.791 122.820 -0.048 0.000 2.254 277 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 277 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 277 A CB 0.000 19.004 19.000 0.006 0.000 0.831 277 A HN 0.000 nan 8.150 nan 0.000 0.486