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 2wje_1_A DATA FIRST_RESID 0 DATA SEQUENCE GMIDIHSHIV FDVDDGPKSR EESKALLAES YRQGVRTIVS TSHRRKGMFE DATA SEQUENCE TPEEKIAENF LQVREIAKEV ASDLVIAYGA EIYYTPDVLD KLEKKRIPTL DATA SEQUENCE NDSRYALIEF SMNTPYRDIH SALSKILMLG ITPVIAHIER YDALENNEKR DATA SEQUENCE VRELIDMGCY TQVNSSHVLK PKLFGERYKF MKKRAQYFLE QDLVHVIASD DATA SEQUENCE MHNLDGRPPH MAEAYDLVTQ KYGEAKAQEL FIDNPRKIVM DQLI 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.968 3.960 0.014 0.000 0.244 0 G C 0.000 174.859 174.900 -0.068 0.000 0.946 0 G CA 0.000 45.037 45.100 -0.105 0.000 0.502 1 M N 0.982 120.532 119.600 -0.084 0.000 2.240 1 M HA 0.435 4.923 4.480 0.014 0.000 0.333 1 M C -0.144 176.171 176.300 0.025 0.000 1.110 1 M CA 0.549 55.855 55.300 0.010 0.000 1.173 1 M CB 1.048 33.671 32.600 0.039 0.000 1.458 1 M HN -0.014 nan 8.290 nan 0.000 0.458 2 I N 1.417 122.022 120.570 0.057 0.000 2.410 2 I HA 0.204 4.382 4.170 0.014 0.000 0.286 2 I C -0.761 175.374 176.117 0.030 0.000 1.009 2 I CA -0.606 60.711 61.300 0.029 0.000 1.111 2 I CB 1.629 39.634 38.000 0.008 0.000 1.262 2 I HN 0.501 nan 8.210 nan 0.000 0.443 3 D N 7.124 127.540 120.400 0.027 0.000 2.427 3 D HA 0.298 4.946 4.640 0.014 0.000 0.226 3 D C 0.605 176.908 176.300 0.005 0.000 1.076 3 D CA -0.451 53.565 54.000 0.026 0.000 0.849 3 D CB 1.157 41.982 40.800 0.042 0.000 1.052 3 D HN 0.570 nan 8.370 nan 0.000 0.515 4 I N 0.990 121.553 120.570 -0.012 0.000 3.875 4 I HA 0.326 4.505 4.170 0.014 0.000 0.329 4 I C -0.117 175.987 176.117 -0.022 0.000 1.295 4 I CA -0.204 61.070 61.300 -0.042 0.000 1.129 4 I CB -0.056 37.889 38.000 -0.092 0.000 1.008 4 I HN 0.274 nan 8.210 nan 0.000 0.413 5 H N 1.548 120.554 119.070 -0.107 0.000 3.172 5 H HA 0.571 5.135 4.556 0.013 0.000 0.322 5 H C -1.132 174.105 175.328 -0.151 0.000 1.003 5 H CA -0.421 55.542 56.048 -0.142 0.000 1.466 5 H CB 1.033 30.745 29.762 -0.083 0.000 1.673 5 H HN 0.363 nan 8.280 nan 0.000 0.512 6 S N 4.279 119.967 115.700 -0.021 0.000 2.547 6 S HA 0.278 4.757 4.470 0.014 0.000 0.270 6 S C -1.533 172.790 174.600 -0.461 0.000 1.150 6 S CA -1.015 57.101 58.200 -0.140 0.000 0.850 6 S CB 1.779 64.944 63.200 -0.058 0.000 1.118 6 S HN 0.719 nan 8.310 nan 0.000 0.461 7 H N 2.973 121.890 119.070 -0.253 0.000 2.632 7 H HA 0.416 4.981 4.556 0.015 0.000 0.258 7 H C 0.405 175.650 175.328 -0.138 0.000 1.278 7 H CA -0.321 55.541 56.048 -0.309 0.000 1.352 7 H CB 0.498 29.849 29.762 -0.686 0.000 1.418 7 H HN 0.756 nan 8.280 nan 0.000 0.513 8 I N -1.579 118.987 120.570 -0.005 0.000 4.227 8 I HA 0.215 4.393 4.170 0.014 0.000 0.334 8 I C -0.053 176.113 176.117 0.082 0.000 1.341 8 I CA -0.147 61.185 61.300 0.053 0.000 1.123 8 I CB 0.736 38.769 38.000 0.055 0.000 1.097 8 I HN -0.067 nan 8.210 nan 0.000 0.399 9 V N 3.850 123.793 119.914 0.048 0.000 2.488 9 V HA 0.163 4.291 4.120 0.014 0.000 0.277 9 V C 0.138 176.218 176.094 -0.022 0.000 1.046 9 V CA -0.523 61.762 62.300 -0.025 0.000 0.986 9 V CB 0.176 31.979 31.823 -0.035 0.000 0.989 9 V HN 0.298 nan 8.190 nan 0.000 0.475 10 F N 2.169 122.159 119.950 0.067 0.000 2.471 10 F HA 0.499 5.035 4.527 0.014 0.000 0.353 10 F C 0.799 176.642 175.800 0.072 0.000 1.113 10 F CA -0.706 57.331 58.000 0.062 0.000 1.262 10 F CB -0.136 38.891 39.000 0.045 0.000 1.146 10 F HN 0.616 nan 8.300 nan 0.000 0.578 11 D N 0.985 121.535 120.400 0.250 0.000 2.800 11 D HA -0.182 4.466 4.640 0.014 0.000 0.232 11 D C 0.323 176.684 176.300 0.103 0.000 1.137 11 D CA 1.392 55.509 54.000 0.194 0.000 0.718 11 D CB -0.931 40.042 40.800 0.287 0.000 1.084 11 D HN 0.719 nan 8.370 nan 0.000 0.432 12 V N -3.884 116.079 119.914 0.081 0.000 3.480 12 V HA 0.387 4.516 4.120 0.014 0.000 0.263 12 V C 0.667 176.840 176.094 0.132 0.000 1.442 12 V CA 0.863 63.210 62.300 0.078 0.000 1.053 12 V CB 0.572 32.408 31.823 0.022 0.000 0.846 12 V HN 0.294 nan 8.190 nan 0.000 0.440 13 D N 0.558 121.036 120.400 0.130 0.000 3.703 13 D HA 0.161 4.810 4.640 0.014 0.000 0.315 13 D C -0.002 176.402 176.300 0.174 0.000 1.464 13 D CA 0.531 54.605 54.000 0.123 0.000 0.982 13 D CB -0.417 40.304 40.800 -0.131 0.000 1.391 13 D HN 0.121 nan 8.370 nan 0.000 0.625 14 D N -0.495 119.972 120.400 0.111 0.000 2.325 14 D HA 0.234 4.882 4.640 0.014 0.000 0.234 14 D C 1.099 177.538 176.300 0.232 0.000 1.122 14 D CA -0.097 54.036 54.000 0.222 0.000 0.850 14 D CB -0.338 40.616 40.800 0.256 0.000 0.921 14 D HN 0.440 nan 8.370 nan 0.000 0.513 15 G N 0.407 109.311 108.800 0.173 0.000 2.666 15 G HA2 0.377 4.346 3.960 0.014 0.000 0.207 15 G HA3 0.377 4.346 3.960 0.014 0.000 0.207 15 G C -2.352 172.643 174.900 0.159 0.000 1.481 15 G CA -1.153 44.045 45.100 0.163 0.000 1.071 15 G HN 0.052 nan 8.290 nan 0.000 0.572 16 P HA 0.166 nan 4.420 nan 0.000 0.267 16 P C 0.091 177.503 177.300 0.186 0.000 1.200 16 P CA 0.308 63.505 63.100 0.161 0.000 0.772 16 P CB 0.776 32.585 31.700 0.181 0.000 0.855 17 K N 0.243 120.734 120.400 0.152 0.000 2.356 17 K HA 0.118 4.446 4.320 0.014 0.000 0.195 17 K C 0.667 177.353 176.600 0.142 0.000 1.037 17 K CA 0.446 56.822 56.287 0.148 0.000 1.014 17 K CB 0.252 32.813 32.500 0.101 0.000 0.815 17 K HN 0.580 nan 8.250 nan 0.000 0.507 18 S N -1.144 114.613 115.700 0.095 0.000 2.618 18 S HA 0.372 4.850 4.470 0.014 0.000 0.277 18 S C 0.297 174.776 174.600 -0.201 0.000 1.138 18 S CA -1.028 57.129 58.200 -0.072 0.000 0.844 18 S CB 2.054 65.212 63.200 -0.071 0.000 1.127 18 S HN -0.021 nan 8.310 nan 0.000 0.474 19 R N 0.494 120.669 120.500 -0.543 0.000 2.091 19 R HA -0.074 4.274 4.340 0.014 0.000 0.238 19 R C 1.581 177.778 176.300 -0.172 0.000 1.136 19 R CA 1.960 57.761 56.100 -0.497 0.000 0.959 19 R CB -0.449 29.522 30.300 -0.548 0.000 0.856 19 R HN 0.687 nan 8.270 nan 0.000 0.437 20 E N 0.658 120.777 120.200 -0.134 0.000 2.077 20 E HA -0.179 4.179 4.350 0.014 0.000 0.193 20 E C 1.758 178.344 176.600 -0.024 0.000 0.989 20 E CA 1.302 57.662 56.400 -0.066 0.000 0.800 20 E CB -0.049 29.619 29.700 -0.054 0.000 0.746 20 E HN 0.384 nan 8.360 nan 0.000 0.452 21 E N -0.007 120.190 120.200 -0.006 0.000 2.106 21 E HA -0.104 4.254 4.350 0.014 0.000 0.192 21 E C 2.086 178.720 176.600 0.056 0.000 0.984 21 E CA 1.062 57.482 56.400 0.033 0.000 0.806 21 E CB -0.021 29.712 29.700 0.055 0.000 0.750 21 E HN 0.077 nan 8.360 nan 0.000 0.458 22 S N 0.874 116.623 115.700 0.081 0.000 2.368 22 S HA -0.185 4.293 4.470 0.014 0.000 0.225 22 S C 1.867 176.504 174.600 0.062 0.000 1.030 22 S CA 1.110 59.377 58.200 0.112 0.000 0.999 22 S CB -0.122 63.208 63.200 0.216 0.000 0.844 22 S HN 0.184 nan 8.310 nan 0.000 0.459 23 K N 1.230 121.648 120.400 0.029 0.000 2.057 23 K HA -0.066 4.262 4.320 0.014 0.000 0.207 23 K C 2.178 178.783 176.600 0.009 0.000 1.049 23 K CA 1.204 57.495 56.287 0.007 0.000 0.931 23 K CB -0.311 32.179 32.500 -0.018 0.000 0.714 23 K HN 0.309 nan 8.250 nan 0.000 0.440 24 A N 1.033 123.861 122.820 0.013 0.000 1.930 24 A HA -0.120 4.208 4.320 0.014 0.000 0.217 24 A C 1.978 179.577 177.584 0.025 0.000 1.175 24 A CA 0.990 53.036 52.037 0.014 0.000 0.627 24 A CB -0.470 18.538 19.000 0.014 0.000 0.815 24 A HN 0.349 nan 8.150 nan 0.000 0.443 25 L N -0.050 121.194 121.223 0.036 0.000 2.017 25 L HA -0.084 4.264 4.340 0.014 0.000 0.208 25 L C 2.317 179.214 176.870 0.044 0.000 1.073 25 L CA 1.585 56.450 54.840 0.041 0.000 0.745 25 L CB -0.602 41.490 42.059 0.055 0.000 0.894 25 L HN 0.413 nan 8.230 nan 0.000 0.432 26 L N -0.851 120.399 121.223 0.046 0.000 2.042 26 L HA -0.231 4.118 4.340 0.014 0.000 0.210 26 L C 2.647 179.559 176.870 0.070 0.000 1.076 26 L CA 1.305 56.177 54.840 0.054 0.000 0.749 26 L CB -1.016 41.063 42.059 0.034 0.000 0.893 26 L HN 0.372 nan 8.230 nan 0.000 0.432 27 A N 0.049 122.895 122.820 0.043 0.000 1.902 27 A HA -0.262 4.066 4.320 0.014 0.000 0.217 27 A C 2.199 179.832 177.584 0.083 0.000 1.181 27 A CA 1.972 54.037 52.037 0.047 0.000 0.623 27 A CB -0.476 18.531 19.000 0.012 0.000 0.818 27 A HN 0.417 nan 8.150 nan 0.000 0.443 28 E N 0.087 120.319 120.200 0.054 0.000 2.072 28 E HA -0.134 4.225 4.350 0.014 0.000 0.191 28 E C 2.180 178.808 176.600 0.048 0.000 0.985 28 E CA 1.583 58.008 56.400 0.041 0.000 0.801 28 E CB -0.469 29.239 29.700 0.013 0.000 0.750 28 E HN 0.455 nan 8.360 nan 0.000 0.452 29 S N -1.264 114.471 115.700 0.058 0.000 2.359 29 S HA -0.226 4.252 4.470 0.014 0.000 0.224 29 S C 1.966 176.604 174.600 0.063 0.000 1.035 29 S CA 1.388 59.620 58.200 0.053 0.000 1.018 29 S CB -0.722 62.514 63.200 0.061 0.000 0.876 29 S HN 0.559 nan 8.310 nan 0.000 0.448 30 Y N 2.189 122.485 120.300 -0.008 0.000 2.165 30 Y HA -0.096 4.462 4.550 0.015 0.000 0.286 30 Y C 2.612 178.501 175.900 -0.019 0.000 1.155 30 Y CA 2.181 60.273 58.100 -0.013 0.000 1.164 30 Y CB -0.332 38.121 38.460 -0.012 0.000 0.978 30 Y HN 0.210 nan 8.280 nan 0.000 0.513 31 R N 0.240 120.835 120.500 0.158 0.000 2.105 31 R HA -0.213 4.136 4.340 0.014 0.000 0.239 31 R C 1.885 178.172 176.300 -0.022 0.000 1.135 31 R CA 2.028 58.176 56.100 0.080 0.000 0.967 31 R CB -0.233 30.107 30.300 0.067 0.000 0.861 31 R HN 0.509 nan 8.270 nan 0.000 0.442 32 Q N -1.388 118.389 119.800 -0.038 0.000 2.472 32 Q HA 0.059 4.407 4.340 0.014 0.000 0.208 32 Q C 0.697 176.617 176.000 -0.133 0.000 0.958 32 Q CA 0.671 56.435 55.803 -0.066 0.000 0.932 32 Q CB 0.781 29.498 28.738 -0.034 0.000 1.007 32 Q HN 0.685 nan 8.270 nan 0.000 0.508 33 G N 0.028 108.706 108.800 -0.203 0.000 2.168 33 G HA2 -0.195 3.774 3.960 0.014 0.000 0.197 33 G HA3 -0.195 3.774 3.960 0.014 0.000 0.197 33 G C 0.034 174.776 174.900 -0.264 0.000 0.997 33 G CA -0.256 44.677 45.100 -0.278 0.000 0.658 33 G HN 0.157 nan 8.290 nan 0.000 0.513 34 V N 1.553 121.349 119.914 -0.198 0.000 2.555 34 V HA 0.495 4.623 4.120 0.014 0.000 0.286 34 V C 1.346 177.349 176.094 -0.153 0.000 1.044 34 V CA -0.019 62.214 62.300 -0.112 0.000 1.026 34 V CB 1.453 33.265 31.823 -0.018 0.000 0.981 34 V HN 0.307 nan 8.190 nan 0.000 0.480 35 R N 1.633 122.083 120.500 -0.084 0.000 2.453 35 R HA 0.232 4.580 4.340 0.014 0.000 0.233 35 R C 0.094 176.419 176.300 0.041 0.000 0.895 35 R CA 0.155 56.235 56.100 -0.033 0.000 1.028 35 R CB 0.996 31.258 30.300 -0.063 0.000 1.255 35 R HN 0.654 nan 8.270 nan 0.000 0.571 36 T N 1.558 116.129 114.554 0.029 0.000 2.881 36 T HA 0.618 4.977 4.350 0.014 0.000 0.290 36 T C -0.365 174.360 174.700 0.043 0.000 1.000 36 T CA -0.331 61.794 62.100 0.042 0.000 0.978 36 T CB 2.123 71.008 68.868 0.029 0.000 0.997 36 T HN -0.098 nan 8.240 nan 0.000 0.443 37 I N 2.534 123.138 120.570 0.057 0.000 2.436 37 I HA 0.441 4.619 4.170 0.014 0.000 0.289 37 I C -0.499 175.656 176.117 0.062 0.000 1.010 37 I CA -1.163 60.169 61.300 0.053 0.000 1.098 37 I CB 2.128 40.165 38.000 0.062 0.000 1.266 37 I HN 0.267 nan 8.210 nan 0.000 0.434 38 V N 4.647 124.576 119.914 0.024 0.000 2.385 38 V HA 0.165 4.293 4.120 0.014 0.000 0.269 38 V C 0.572 176.648 176.094 -0.031 0.000 1.043 38 V CA -0.395 61.905 62.300 -0.000 0.000 0.906 38 V CB 1.346 33.133 31.823 -0.061 0.000 0.995 38 V HN 0.813 nan 8.190 nan 0.000 0.467 39 S N 4.256 119.967 115.700 0.019 0.000 2.465 39 S HA 0.213 4.691 4.470 0.014 0.000 0.280 39 S C 0.593 175.032 174.600 -0.268 0.000 1.232 39 S CA 0.027 58.202 58.200 -0.041 0.000 1.066 39 S CB 0.080 63.396 63.200 0.192 0.000 0.929 39 S HN 1.034 nan 8.310 nan 0.000 0.494 40 T N 2.131 116.467 114.554 -0.363 0.000 3.504 40 T HA 0.401 4.759 4.350 0.014 0.000 0.286 40 T C -0.042 174.293 174.700 -0.609 0.000 1.530 40 T CA -0.712 61.102 62.100 -0.476 0.000 1.652 40 T CB 0.079 68.656 68.868 -0.486 0.000 0.895 40 T HN 0.386 nan 8.240 nan 0.000 0.674 41 S N 2.470 117.910 115.700 -0.434 0.000 2.584 41 S HA 0.167 4.646 4.470 0.014 0.000 0.270 41 S C 0.420 174.895 174.600 -0.209 0.000 1.346 41 S CA -0.469 57.546 58.200 -0.308 0.000 1.018 41 S CB 0.054 63.181 63.200 -0.122 0.000 0.899 41 S HN 0.603 nan 8.310 nan 0.000 0.542 42 H N 1.979 121.019 119.070 -0.050 0.000 2.964 42 H HA 0.150 4.715 4.556 0.014 0.000 0.328 42 H C 0.004 175.351 175.328 0.033 0.000 1.030 42 H CA 0.417 56.439 56.048 -0.044 0.000 1.445 42 H CB 0.298 29.815 29.762 -0.408 0.000 1.449 42 H HN 0.232 nan 8.280 nan 0.000 0.581 43 R N 2.761 123.383 120.500 0.204 0.000 2.310 43 R HA 0.279 4.627 4.340 0.014 0.000 0.316 43 R C -0.059 176.378 176.300 0.230 0.000 1.004 43 R CA -0.407 55.794 56.100 0.168 0.000 0.900 43 R CB 0.885 31.222 30.300 0.062 0.000 1.152 43 R HN 0.549 nan 8.270 nan 0.000 0.513 44 R N 2.058 122.706 120.500 0.248 0.000 2.518 44 R HA 0.241 4.589 4.340 0.014 0.000 0.296 44 R C -0.869 175.457 176.300 0.044 0.000 1.080 44 R CA -0.685 55.522 56.100 0.177 0.000 0.922 44 R CB 0.924 31.328 30.300 0.175 0.000 1.184 44 R HN 0.369 nan 8.270 nan 0.000 0.445 45 K N 2.468 122.889 120.400 0.036 0.000 2.484 45 K HA 0.052 4.380 4.320 0.014 0.000 0.280 45 K C 0.586 177.140 176.600 -0.078 0.000 1.013 45 K CA 1.846 58.128 56.287 -0.009 0.000 1.029 45 K CB 0.334 32.837 32.500 0.005 0.000 0.902 45 K HN 0.885 nan 8.250 nan 0.000 0.481 46 G N 3.374 112.124 108.800 -0.083 0.000 2.179 46 G HA2 -0.296 3.673 3.960 0.014 0.000 0.260 46 G HA3 -0.296 3.673 3.960 0.014 0.000 0.260 46 G C 0.383 175.161 174.900 -0.203 0.000 0.977 46 G CA 0.611 45.639 45.100 -0.120 0.000 0.641 46 G HN 0.681 nan 8.290 nan 0.000 0.533 47 M N -2.182 117.257 119.600 -0.268 0.000 1.778 47 M HA 0.494 4.983 4.480 0.014 0.000 0.200 47 M C -0.848 175.063 176.300 -0.648 0.000 1.294 47 M CA 0.338 55.319 55.300 -0.531 0.000 0.913 47 M CB 1.042 33.215 32.600 -0.713 0.000 1.645 47 M HN 0.080 nan 8.290 nan 0.000 0.598 48 F N 1.678 121.592 119.950 -0.060 0.000 2.552 48 F HA 0.367 4.902 4.527 0.015 0.000 0.369 48 F C -0.143 175.670 175.800 0.022 0.000 1.112 48 F CA -0.437 57.562 58.000 -0.002 0.000 1.129 48 F CB 0.966 39.986 39.000 0.033 0.000 1.360 48 F HN 0.054 nan 8.300 nan 0.000 0.473 49 E N 1.565 121.858 120.200 0.154 0.000 2.989 49 E HA 0.112 4.470 4.350 0.014 0.000 0.207 49 E C -0.290 176.364 176.600 0.089 0.000 0.989 49 E CA -0.219 56.239 56.400 0.096 0.000 1.186 49 E CB 0.881 30.606 29.700 0.041 0.000 1.141 49 E HN 0.359 nan 8.360 nan 0.000 0.454 50 T N 3.097 117.722 114.554 0.119 0.000 2.928 50 T HA 0.101 4.459 4.350 0.014 0.000 0.305 50 T C -2.209 172.532 174.700 0.068 0.000 1.035 50 T CA -0.893 61.261 62.100 0.090 0.000 1.145 50 T CB 0.430 69.357 68.868 0.099 0.000 0.963 50 T HN 0.006 nan 8.240 nan 0.000 0.545 51 P HA 0.090 nan 4.420 nan 0.000 0.266 51 P C 1.030 178.357 177.300 0.045 0.000 1.195 51 P CA -0.225 62.900 63.100 0.042 0.000 0.768 51 P CB 0.551 32.272 31.700 0.035 0.000 0.838 52 E N 2.081 122.306 120.200 0.043 0.000 2.130 52 E HA -0.259 4.099 4.350 0.014 0.000 0.196 52 E C 1.579 178.211 176.600 0.053 0.000 0.998 52 E CA 1.503 57.936 56.400 0.054 0.000 0.806 52 E CB -0.139 29.590 29.700 0.048 0.000 0.738 52 E HN 0.645 nan 8.360 nan 0.000 0.459 53 E N 0.789 121.009 120.200 0.034 0.000 2.106 53 E HA -0.183 4.175 4.350 0.014 0.000 0.192 53 E C 2.100 178.712 176.600 0.021 0.000 0.984 53 E CA 1.189 57.602 56.400 0.021 0.000 0.806 53 E CB 0.071 29.781 29.700 0.016 0.000 0.750 53 E HN 0.081 nan 8.360 nan 0.000 0.458 54 K N 0.456 120.872 120.400 0.027 0.000 2.062 54 K HA -0.102 4.226 4.320 0.014 0.000 0.205 54 K C 2.068 178.674 176.600 0.010 0.000 1.051 54 K CA 1.216 57.515 56.287 0.020 0.000 0.941 54 K CB -0.084 32.433 32.500 0.028 0.000 0.719 54 K HN 0.137 nan 8.250 nan 0.000 0.440 55 I N 1.308 121.900 120.570 0.036 0.000 2.208 55 I HA -0.273 3.905 4.170 0.014 0.000 0.245 55 I C 2.536 178.716 176.117 0.106 0.000 1.097 55 I CA 1.320 62.657 61.300 0.061 0.000 1.363 55 I CB -0.448 37.606 38.000 0.089 0.000 1.051 55 I HN 0.268 nan 8.210 nan 0.000 0.413 56 A N 0.249 123.114 122.820 0.075 0.000 1.902 56 A HA -0.255 4.073 4.320 0.014 0.000 0.217 56 A C 2.347 179.932 177.584 0.000 0.000 1.181 56 A CA 1.904 53.911 52.037 -0.049 0.000 0.623 56 A CB -0.612 18.311 19.000 -0.129 0.000 0.818 56 A HN 0.520 nan 8.150 nan 0.000 0.443 57 E N 0.065 120.264 120.200 -0.002 0.000 2.047 57 E HA -0.188 4.171 4.350 0.014 0.000 0.191 57 E C 1.806 178.392 176.600 -0.023 0.000 0.987 57 E CA 1.324 57.722 56.400 -0.003 0.000 0.799 57 E CB -0.263 29.441 29.700 0.006 0.000 0.752 57 E HN 0.774 nan 8.360 nan 0.000 0.449 58 N N -0.543 118.098 118.700 -0.098 0.000 2.244 58 N HA -0.133 4.615 4.740 0.014 0.000 0.183 58 N C 1.737 177.091 175.510 -0.260 0.000 1.016 58 N CA 0.688 53.529 53.050 -0.349 0.000 0.866 58 N CB -0.173 37.877 38.487 -0.730 0.000 0.980 58 N HN 0.153 nan 8.380 nan 0.000 0.430 59 F N 2.140 121.973 119.950 -0.194 0.000 2.102 59 F HA -0.097 4.438 4.527 0.013 0.000 0.298 59 F C 1.859 177.615 175.800 -0.073 0.000 1.105 59 F CA 1.181 59.123 58.000 -0.096 0.000 1.239 59 F CB -0.297 38.694 39.000 -0.015 0.000 0.991 59 F HN -0.069 nan 8.300 nan 0.000 0.474 60 L N -0.039 121.099 121.223 -0.141 0.000 2.131 60 L HA -0.226 4.123 4.340 0.014 0.000 0.210 60 L C 2.478 179.237 176.870 -0.185 0.000 1.092 60 L CA 1.339 56.047 54.840 -0.221 0.000 0.759 60 L CB -0.793 41.231 42.059 -0.059 0.000 0.903 60 L HN 0.278 nan 8.230 nan 0.000 0.435 61 Q N -0.719 119.037 119.800 -0.074 0.000 2.119 61 Q HA -0.148 4.200 4.340 0.014 0.000 0.201 61 Q C 2.381 178.395 176.000 0.024 0.000 0.972 61 Q CA 1.220 57.047 55.803 0.040 0.000 0.847 61 Q CB -0.108 28.775 28.738 0.241 0.000 0.903 61 Q HN 0.346 nan 8.270 nan 0.000 0.433 62 V N 1.150 121.049 119.914 -0.025 0.000 2.407 62 V HA -0.280 3.848 4.120 0.014 0.000 0.248 62 V C 2.349 178.332 176.094 -0.184 0.000 1.055 62 V CA 1.975 64.246 62.300 -0.047 0.000 1.049 62 V CB -0.593 31.198 31.823 -0.054 0.000 0.662 62 V HN 0.332 nan 8.190 nan 0.000 0.455 63 R N 0.002 120.269 120.500 -0.388 0.000 2.081 63 R HA -0.175 4.173 4.340 0.014 0.000 0.235 63 R C 2.267 178.466 176.300 -0.169 0.000 1.131 63 R CA 1.601 57.497 56.100 -0.339 0.000 0.960 63 R CB -0.134 29.884 30.300 -0.470 0.000 0.856 63 R HN 0.470 nan 8.270 nan 0.000 0.436 64 E N 0.750 120.869 120.200 -0.134 0.000 2.072 64 E HA -0.175 4.183 4.350 0.014 0.000 0.191 64 E C 2.077 178.641 176.600 -0.059 0.000 0.985 64 E CA 1.163 57.517 56.400 -0.077 0.000 0.801 64 E CB -0.236 29.432 29.700 -0.054 0.000 0.750 64 E HN 0.468 nan 8.360 nan 0.000 0.452 65 I N 1.304 121.846 120.570 -0.047 0.000 2.264 65 I HA -0.270 3.908 4.170 0.014 0.000 0.248 65 I C 2.400 178.487 176.117 -0.050 0.000 1.111 65 I CA 1.083 62.361 61.300 -0.037 0.000 1.382 65 I CB -0.329 37.666 38.000 -0.008 0.000 1.060 65 I HN -0.006 nan 8.210 nan 0.000 0.418 66 A N 0.720 123.506 122.820 -0.058 0.000 2.024 66 A HA -0.233 4.095 4.320 0.014 0.000 0.220 66 A C 2.233 179.773 177.584 -0.074 0.000 1.164 66 A CA 1.589 53.590 52.037 -0.059 0.000 0.643 66 A CB -0.460 18.510 19.000 -0.051 0.000 0.806 66 A HN 0.383 nan 8.150 nan 0.000 0.451 67 K N -0.279 120.080 120.400 -0.069 0.000 2.283 67 K HA -0.105 4.223 4.320 0.014 0.000 0.202 67 K C 1.535 178.087 176.600 -0.080 0.000 1.048 67 K CA 1.338 57.584 56.287 -0.069 0.000 0.948 67 K CB -0.080 32.388 32.500 -0.055 0.000 0.742 67 K HN 0.639 nan 8.250 nan 0.000 0.458 68 E N 0.237 120.391 120.200 -0.077 0.000 2.358 68 E HA -0.074 4.284 4.350 0.014 0.000 0.195 68 E C 1.686 178.222 176.600 -0.106 0.000 1.010 68 E CA 0.418 56.771 56.400 -0.078 0.000 0.856 68 E CB 0.297 29.960 29.700 -0.062 0.000 0.795 68 E HN 0.038 nan 8.360 nan 0.000 0.504 69 V N 0.778 120.612 119.914 -0.134 0.000 2.300 69 V HA 0.094 4.222 4.120 0.014 0.000 0.241 69 V C 0.740 176.626 176.094 -0.348 0.000 1.034 69 V CA 1.174 63.351 62.300 -0.204 0.000 1.021 69 V CB 0.168 31.883 31.823 -0.181 0.000 0.662 69 V HN 0.251 nan 8.190 nan 0.000 0.458 70 A N -0.768 121.843 122.820 -0.348 0.000 2.594 70 A HA 0.528 4.856 4.320 0.014 0.000 0.296 70 A C 0.639 178.119 177.584 -0.174 0.000 1.061 70 A CA 0.308 52.115 52.037 -0.383 0.000 0.689 70 A CB 1.008 19.463 19.000 -0.908 0.000 1.280 70 A HN 0.246 nan 8.150 nan 0.000 0.406 71 S N 0.269 115.911 115.700 -0.098 0.000 2.453 71 S HA -0.089 4.389 4.470 0.014 0.000 0.231 71 S C 0.682 175.283 174.600 0.001 0.000 1.005 71 S CA 1.547 59.723 58.200 -0.040 0.000 0.949 71 S CB -0.243 62.941 63.200 -0.027 0.000 0.774 71 S HN 0.852 nan 8.310 nan 0.000 0.510 72 D N 0.502 120.927 120.400 0.043 0.000 2.388 72 D HA 0.180 4.829 4.640 0.014 0.000 0.221 72 D C 0.094 176.488 176.300 0.155 0.000 1.133 72 D CA -0.568 53.489 54.000 0.096 0.000 0.831 72 D CB -0.298 40.569 40.800 0.113 0.000 0.962 72 D HN 0.368 nan 8.370 nan 0.000 0.502 73 L N 1.507 122.814 121.223 0.139 0.000 2.278 73 L HA 0.298 4.647 4.340 0.014 0.000 0.287 73 L C -0.804 176.115 176.870 0.081 0.000 1.072 73 L CA -0.635 54.305 54.840 0.166 0.000 0.819 73 L CB 1.266 43.406 42.059 0.136 0.000 1.176 73 L HN -0.171 nan 8.230 nan 0.000 0.435 74 V N 6.837 126.799 119.914 0.080 0.000 2.407 74 V HA 0.408 4.536 4.120 0.014 0.000 0.278 74 V C 0.133 176.268 176.094 0.069 0.000 1.037 74 V CA -0.534 61.802 62.300 0.060 0.000 0.900 74 V CB 1.398 33.254 31.823 0.055 0.000 0.983 74 V HN 0.491 nan 8.190 nan 0.000 0.459 75 I N 4.637 125.248 120.570 0.068 0.000 2.382 75 I HA 0.620 4.798 4.170 0.014 0.000 0.285 75 I C 0.405 176.668 176.117 0.243 0.000 1.007 75 I CA -0.302 61.064 61.300 0.110 0.000 1.142 75 I CB 1.178 39.175 38.000 -0.005 0.000 1.289 75 I HN 0.669 nan 8.210 nan 0.000 0.453 76 A N 6.285 129.263 122.820 0.263 0.000 2.294 76 A HA 0.639 4.968 4.320 0.014 0.000 0.330 76 A C -1.157 176.588 177.584 0.268 0.000 1.133 76 A CA -0.384 51.811 52.037 0.262 0.000 0.836 76 A CB 1.176 20.242 19.000 0.111 0.000 1.190 76 A HN 0.540 nan 8.150 nan 0.000 0.492 77 Y N 0.049 120.263 120.300 -0.143 0.000 2.354 77 Y HA 0.596 5.154 4.550 0.013 0.000 0.322 77 Y C 0.698 176.395 175.900 -0.338 0.000 1.253 77 Y CA 0.161 57.893 58.100 -0.613 0.000 1.272 77 Y CB 1.441 39.457 38.460 -0.741 0.000 1.255 77 Y HN 1.125 nan 8.280 nan 0.000 0.500 78 G N 0.418 108.672 108.800 -0.910 0.000 2.341 78 G HA2 0.639 4.608 3.960 0.014 0.000 0.299 78 G HA3 0.639 4.608 3.960 0.014 0.000 0.299 78 G C -2.249 172.210 174.900 -0.734 0.000 1.274 78 G CA -0.262 44.455 45.100 -0.637 0.000 0.853 78 G HN 1.149 nan 8.290 nan 0.000 0.493 79 A N -0.682 121.855 122.820 -0.472 0.000 2.594 79 A HA 0.755 5.083 4.320 0.014 0.000 0.296 79 A C -1.094 176.301 177.584 -0.316 0.000 1.061 79 A CA -0.214 51.591 52.037 -0.387 0.000 0.689 79 A CB 1.820 20.633 19.000 -0.312 0.000 1.280 79 A HN 0.885 nan 8.150 nan 0.000 0.406 80 E N 2.186 122.212 120.200 -0.291 0.000 2.081 80 E HA 0.529 4.887 4.350 0.014 0.000 0.276 80 E C -1.191 175.379 176.600 -0.049 0.000 0.950 80 E CA -0.354 55.906 56.400 -0.234 0.000 0.776 80 E CB 0.441 29.971 29.700 -0.282 0.000 1.094 80 E HN 0.520 nan 8.360 nan 0.000 0.402 81 I N 5.655 126.186 120.570 -0.064 0.000 2.306 81 I HA 0.125 4.304 4.170 0.014 0.000 0.288 81 I C -0.366 175.759 176.117 0.013 0.000 1.036 81 I CA -0.869 60.425 61.300 -0.009 0.000 1.221 81 I CB 0.370 38.336 38.000 -0.058 0.000 1.385 81 I HN 0.571 nan 8.210 nan 0.000 0.472 82 Y N 7.325 127.633 120.300 0.013 0.000 2.465 82 Y HA 0.033 4.592 4.550 0.014 0.000 0.331 82 Y C -0.206 175.655 175.900 -0.065 0.000 1.102 82 Y CA -0.162 57.938 58.100 -0.000 0.000 1.358 82 Y CB 0.338 38.858 38.460 0.100 0.000 1.213 82 Y HN 0.460 nan 8.280 nan 0.000 0.525 83 Y N 7.110 126.961 120.300 -0.748 0.000 2.587 83 Y HA 0.247 4.806 4.550 0.014 0.000 0.344 83 Y C -0.001 175.801 175.900 -0.164 0.000 1.061 83 Y CA 0.151 57.980 58.100 -0.451 0.000 1.370 83 Y CB 0.005 38.141 38.460 -0.539 0.000 1.163 83 Y HN 0.722 nan 8.280 nan 0.000 0.527 84 T N 3.524 117.683 114.554 -0.658 0.000 2.906 84 T HA 0.370 4.728 4.350 0.014 0.000 0.295 84 T C -2.311 171.909 174.700 -0.800 0.000 1.075 84 T CA -2.301 59.501 62.100 -0.498 0.000 1.005 84 T CB 2.005 70.808 68.868 -0.108 0.000 1.136 84 T HN 0.220 nan 8.240 nan 0.000 0.498 85 P HA -0.087 nan 4.420 nan 0.000 0.219 85 P C 1.338 178.521 177.300 -0.195 0.000 1.146 85 P CA 0.978 63.910 63.100 -0.279 0.000 0.808 85 P CB -0.031 31.635 31.700 -0.057 0.000 0.779 86 D N -0.070 120.232 120.400 -0.164 0.000 2.263 86 D HA -0.121 4.527 4.640 0.014 0.000 0.208 86 D C 1.670 177.906 176.300 -0.105 0.000 0.971 86 D CA 1.259 55.199 54.000 -0.100 0.000 0.867 86 D CB -0.796 39.962 40.800 -0.070 0.000 0.929 86 D HN 0.205 nan 8.370 nan 0.000 0.492 87 V N -1.099 118.709 119.914 -0.177 0.000 2.809 87 V HA -0.113 4.015 4.120 0.014 0.000 0.256 87 V C 2.513 178.577 176.094 -0.050 0.000 1.080 87 V CA 0.530 62.760 62.300 -0.116 0.000 1.102 87 V CB -0.888 30.852 31.823 -0.138 0.000 0.705 87 V HN 0.087 nan 8.190 nan 0.000 0.475 88 L N 0.308 121.513 121.223 -0.030 0.000 2.017 88 L HA -0.143 4.206 4.340 0.014 0.000 0.208 88 L C 2.520 179.392 176.870 0.002 0.000 1.073 88 L CA 2.300 57.155 54.840 0.025 0.000 0.745 88 L CB -0.853 41.241 42.059 0.057 0.000 0.894 88 L HN 0.297 nan 8.230 nan 0.000 0.432 89 D N -0.138 120.256 120.400 -0.010 0.000 2.144 89 D HA -0.139 4.509 4.640 0.014 0.000 0.200 89 D C 2.232 178.524 176.300 -0.013 0.000 0.978 89 D CA 0.988 54.982 54.000 -0.010 0.000 0.833 89 D CB 0.063 40.856 40.800 -0.011 0.000 0.961 89 D HN 0.187 nan 8.370 nan 0.000 0.470 90 K N -0.172 120.216 120.400 -0.020 0.000 2.057 90 K HA -0.036 4.293 4.320 0.014 0.000 0.206 90 K C 2.141 178.730 176.600 -0.018 0.000 1.050 90 K CA 0.581 56.856 56.287 -0.019 0.000 0.935 90 K CB -0.061 32.424 32.500 -0.025 0.000 0.715 90 K HN 0.153 nan 8.250 nan 0.000 0.439 91 L N 0.691 121.903 121.223 -0.018 0.000 2.027 91 L HA -0.188 4.160 4.340 0.014 0.000 0.206 91 L C 2.552 179.412 176.870 -0.016 0.000 1.074 91 L CA 1.159 55.988 54.840 -0.019 0.000 0.745 91 L CB -0.277 41.774 42.059 -0.014 0.000 0.898 91 L HN 0.168 nan 8.230 nan 0.000 0.433 92 E N 0.859 121.052 120.200 -0.012 0.000 2.153 92 E HA -0.216 4.143 4.350 0.014 0.000 0.194 92 E C 1.725 178.318 176.600 -0.011 0.000 0.988 92 E CA 1.482 57.875 56.400 -0.012 0.000 0.811 92 E CB 0.041 29.736 29.700 -0.008 0.000 0.746 92 E HN 0.279 nan 8.360 nan 0.000 0.466 93 K N 0.129 120.523 120.400 -0.010 0.000 2.404 93 K HA 0.122 4.450 4.320 0.014 0.000 0.194 93 K C -0.126 176.470 176.600 -0.008 0.000 1.023 93 K CA 0.104 56.386 56.287 -0.008 0.000 1.094 93 K CB 0.306 32.802 32.500 -0.007 0.000 0.841 93 K HN -0.013 nan 8.250 nan 0.000 0.523 94 K N 0.348 120.742 120.400 -0.011 0.000 3.069 94 K HA -0.239 4.090 4.320 0.014 0.000 0.267 94 K C 0.354 176.952 176.600 -0.004 0.000 1.082 94 K CA 0.532 56.814 56.287 -0.009 0.000 0.782 94 K CB -1.023 31.473 32.500 -0.007 0.000 1.230 94 K HN 0.289 nan 8.250 nan 0.000 0.488 95 R N 0.046 120.542 120.500 -0.006 0.000 2.254 95 R HA 0.059 4.407 4.340 0.014 0.000 0.195 95 R C 0.775 177.074 176.300 -0.002 0.000 0.957 95 R CA 0.721 56.821 56.100 -0.000 0.000 1.024 95 R CB 0.054 30.353 30.300 -0.002 0.000 0.952 95 R HN 0.244 nan 8.270 nan 0.000 0.484 96 I N -1.896 118.663 120.570 -0.018 0.000 2.689 96 I HA 0.491 4.669 4.170 0.014 0.000 0.299 96 I C -2.836 173.242 176.117 -0.065 0.000 1.059 96 I CA -3.633 57.644 61.300 -0.039 0.000 1.055 96 I CB 1.204 39.175 38.000 -0.048 0.000 1.243 96 I HN -0.287 nan 8.210 nan 0.000 0.425 97 P HA 0.360 nan 4.420 nan 0.000 0.278 97 P C -0.304 176.897 177.300 -0.165 0.000 1.238 97 P CA -0.352 62.654 63.100 -0.156 0.000 0.794 97 P CB 0.791 32.261 31.700 -0.384 0.000 0.955 98 T N -0.335 114.153 114.554 -0.110 0.000 2.810 98 T HA 0.444 4.802 4.350 0.014 0.000 0.277 98 T C 0.326 174.958 174.700 -0.114 0.000 0.973 98 T CA -0.884 61.160 62.100 -0.093 0.000 0.949 98 T CB 0.173 69.014 68.868 -0.045 0.000 1.075 98 T HN 0.136 nan 8.240 nan 0.000 0.537 99 L N 2.093 123.274 121.223 -0.070 0.000 2.325 99 L HA 0.279 4.628 4.340 0.014 0.000 0.284 99 L C 0.806 177.655 176.870 -0.035 0.000 1.089 99 L CA -0.244 54.546 54.840 -0.084 0.000 0.836 99 L CB -0.440 41.575 42.059 -0.074 0.000 1.184 99 L HN 0.925 nan 8.230 nan 0.000 0.444 100 N N 2.431 121.106 118.700 -0.042 0.000 2.721 100 N HA -0.269 4.479 4.740 0.014 0.000 0.249 100 N C 0.381 175.902 175.510 0.018 0.000 1.072 100 N CA 1.159 54.214 53.050 0.007 0.000 0.710 100 N CB -0.869 37.627 38.487 0.015 0.000 0.993 100 N HN 0.807 nan 8.380 nan 0.000 0.547 101 D N -2.267 118.138 120.400 0.008 0.000 2.983 101 D HA -0.205 4.443 4.640 0.014 0.000 0.225 101 D C 0.037 176.342 176.300 0.008 0.000 1.174 101 D CA 1.380 55.385 54.000 0.009 0.000 0.831 101 D CB -1.235 39.576 40.800 0.019 0.000 1.104 101 D HN 0.787 nan 8.370 nan 0.000 0.421 102 S N -0.882 114.832 115.700 0.022 0.000 2.671 102 S HA 0.377 4.855 4.470 0.014 0.000 0.272 102 S C 1.530 176.120 174.600 -0.016 0.000 1.174 102 S CA -0.027 58.195 58.200 0.037 0.000 1.004 102 S CB 1.346 64.636 63.200 0.150 0.000 1.077 102 S HN 0.375 nan 8.310 nan 0.000 0.553 103 R N -0.891 119.547 120.500 -0.103 0.000 2.307 103 R HA 0.075 4.423 4.340 0.014 0.000 0.199 103 R C -0.649 175.503 176.300 -0.245 0.000 1.000 103 R CA 0.254 56.228 56.100 -0.211 0.000 1.023 103 R CB -0.629 29.478 30.300 -0.321 0.000 0.908 103 R HN 0.625 nan 8.270 nan 0.000 0.473 104 Y N 1.097 121.357 120.300 -0.067 0.000 2.313 104 Y HA 0.489 5.041 4.550 0.003 0.000 0.332 104 Y C 0.402 176.252 175.900 -0.084 0.000 1.071 104 Y CA -0.697 57.359 58.100 -0.072 0.000 1.169 104 Y CB 1.538 39.939 38.460 -0.098 0.000 1.192 104 Y HN 0.096 nan 8.280 nan 0.000 0.487 105 A N 3.731 126.593 122.820 0.070 0.000 2.355 105 A HA 0.625 4.953 4.320 0.014 0.000 0.317 105 A C -1.585 175.978 177.584 -0.035 0.000 1.094 105 A CA -0.777 51.251 52.037 -0.015 0.000 0.764 105 A CB 0.975 19.953 19.000 -0.037 0.000 1.230 105 A HN 0.717 nan 8.150 nan 0.000 0.448 106 L N 4.129 125.288 121.223 -0.107 0.000 2.278 106 L HA 0.478 4.826 4.340 0.014 0.000 0.287 106 L C -0.905 175.868 176.870 -0.163 0.000 1.072 106 L CA 0.029 54.776 54.840 -0.156 0.000 0.819 106 L CB 0.173 42.066 42.059 -0.276 0.000 1.176 106 L HN 0.504 nan 8.230 nan 0.000 0.435 107 I N 5.035 125.518 120.570 -0.145 0.000 2.474 107 I HA 0.442 4.620 4.170 0.014 0.000 0.294 107 I C -0.050 175.905 176.117 -0.270 0.000 1.005 107 I CA -0.451 60.719 61.300 -0.217 0.000 1.113 107 I CB 1.619 39.483 38.000 -0.227 0.000 1.289 107 I HN 0.735 nan 8.210 nan 0.000 0.436 108 E N 4.914 124.905 120.200 -0.349 0.000 2.336 108 E HA 0.765 5.123 4.350 0.014 0.000 0.267 108 E C -1.705 174.527 176.600 -0.614 0.000 0.906 108 E CA -0.545 55.756 56.400 -0.164 0.000 0.781 108 E CB 2.322 32.157 29.700 0.226 0.000 1.261 108 E HN 0.250 nan 8.360 nan 0.000 0.436 109 F N 0.010 120.029 119.950 0.115 0.000 2.740 109 F HA 0.489 5.024 4.527 0.012 0.000 0.357 109 F C 0.246 176.308 175.800 0.437 0.000 1.141 109 F CA -1.024 56.918 58.000 -0.096 0.000 1.044 109 F CB 1.779 40.575 39.000 -0.340 0.000 1.430 109 F HN 0.372 nan 8.300 nan 0.000 0.518 110 S N 1.007 117.078 115.700 0.619 0.000 2.632 110 S HA 0.204 4.682 4.470 0.014 0.000 0.271 110 S C 1.088 176.010 174.600 0.538 0.000 1.260 110 S CA -0.643 57.907 58.200 0.584 0.000 1.010 110 S CB 1.165 64.638 63.200 0.456 0.000 0.965 110 S HN 0.770 nan 8.310 nan 0.000 0.534 111 M N 2.357 122.192 119.600 0.393 0.000 2.106 111 M HA -0.213 4.276 4.480 0.014 0.000 0.259 111 M C 1.223 177.688 176.300 0.274 0.000 1.068 111 M CA 1.863 57.347 55.300 0.305 0.000 1.100 111 M CB -0.297 32.399 32.600 0.160 0.000 1.351 111 M HN 0.755 nan 8.290 nan 0.000 0.404 112 N N -0.836 117.993 118.700 0.216 0.000 2.276 112 N HA 0.029 4.778 4.740 0.014 0.000 0.212 112 N C -0.725 174.867 175.510 0.136 0.000 1.127 112 N CA 0.079 53.220 53.050 0.152 0.000 0.834 112 N CB -0.879 37.672 38.487 0.107 0.000 1.014 112 N HN 0.104 nan 8.380 nan 0.000 0.491 113 T N 3.228 117.878 114.554 0.161 0.000 2.829 113 T HA 0.150 4.508 4.350 0.014 0.000 0.293 113 T C -2.388 172.310 174.700 -0.003 0.000 0.970 113 T CA -0.498 61.645 62.100 0.071 0.000 1.168 113 T CB 0.716 69.597 68.868 0.020 0.000 0.911 113 T HN 0.200 nan 8.240 nan 0.000 0.535 114 P HA 0.034 nan 4.420 nan 0.000 0.269 114 P C 0.358 177.628 177.300 -0.050 0.000 1.209 114 P CA -0.377 62.722 63.100 -0.001 0.000 0.776 114 P CB 0.400 32.101 31.700 0.002 0.000 0.876 115 Y N 4.672 124.911 120.300 -0.102 0.000 2.151 115 Y HA -0.305 4.252 4.550 0.013 0.000 0.284 115 Y C 2.326 178.147 175.900 -0.132 0.000 1.166 115 Y CA 2.015 60.040 58.100 -0.126 0.000 1.163 115 Y CB -0.316 38.096 38.460 -0.079 0.000 0.974 115 Y HN 0.326 nan 8.280 nan 0.000 0.511 116 R N -0.420 119.993 120.500 -0.144 0.000 2.120 116 R HA -0.147 4.201 4.340 0.014 0.000 0.234 116 R C 1.406 177.557 176.300 -0.248 0.000 1.123 116 R CA 1.820 57.789 56.100 -0.219 0.000 0.975 116 R CB -0.709 29.538 30.300 -0.087 0.000 0.866 116 R HN 0.263 nan 8.270 nan 0.000 0.446 117 D N 1.201 121.467 120.400 -0.224 0.000 2.123 117 D HA -0.025 4.623 4.640 0.014 0.000 0.200 117 D C 2.127 178.178 176.300 -0.415 0.000 0.976 117 D CA 1.060 54.928 54.000 -0.220 0.000 0.831 117 D CB -0.144 40.584 40.800 -0.121 0.000 0.974 117 D HN 0.273 nan 8.370 nan 0.000 0.469 118 I N 0.454 120.629 120.570 -0.659 0.000 2.127 118 I HA -0.319 3.860 4.170 0.014 0.000 0.241 118 I C 2.439 178.144 176.117 -0.685 0.000 1.075 118 I CA 1.317 61.974 61.300 -1.072 0.000 1.334 118 I CB -0.332 37.018 38.000 -1.083 0.000 1.040 118 I HN 0.085 nan 8.210 nan 0.000 0.405 119 H N 0.048 118.668 119.070 -0.749 0.000 2.319 119 H HA -0.198 4.367 4.556 0.015 0.000 0.299 119 H C 2.528 177.630 175.328 -0.378 0.000 1.092 119 H CA 2.141 57.830 56.048 -0.598 0.000 1.302 119 H CB 0.058 29.364 29.762 -0.760 0.000 1.373 119 H HN 0.188 nan 8.280 nan 0.000 0.497 120 S N -0.559 115.040 115.700 -0.168 0.000 2.356 120 S HA -0.164 4.315 4.470 0.014 0.000 0.223 120 S C 2.389 176.850 174.600 -0.231 0.000 1.032 120 S CA 1.155 59.276 58.200 -0.131 0.000 1.005 120 S CB -0.739 62.405 63.200 -0.093 0.000 0.867 120 S HN 0.620 nan 8.310 nan 0.000 0.449 121 A N 1.606 124.206 122.820 -0.368 0.000 1.883 121 A HA -0.001 4.327 4.320 0.014 0.000 0.217 121 A C 2.248 179.570 177.584 -0.436 0.000 1.186 121 A CA 1.662 53.300 52.037 -0.664 0.000 0.624 121 A CB -0.949 17.347 19.000 -1.172 0.000 0.822 121 A HN 0.588 nan 8.150 nan 0.000 0.444 122 L N -0.693 120.344 121.223 -0.311 0.000 2.083 122 L HA -0.158 4.190 4.340 0.014 0.000 0.209 122 L C 2.904 179.644 176.870 -0.217 0.000 1.083 122 L CA 1.456 56.167 54.840 -0.216 0.000 0.752 122 L CB -0.525 41.408 42.059 -0.209 0.000 0.899 122 L HN 0.517 nan 8.230 nan 0.000 0.433 123 S N 0.123 115.661 115.700 -0.270 0.000 2.368 123 S HA -0.207 4.272 4.470 0.014 0.000 0.225 123 S C 2.007 176.533 174.600 -0.123 0.000 1.030 123 S CA 1.473 59.547 58.200 -0.209 0.000 0.999 123 S CB -0.014 63.063 63.200 -0.205 0.000 0.844 123 S HN 0.348 nan 8.310 nan 0.000 0.459 124 K N 0.356 120.692 120.400 -0.106 0.000 2.097 124 K HA 0.046 4.375 4.320 0.014 0.000 0.205 124 K C 2.017 178.602 176.600 -0.026 0.000 1.050 124 K CA 1.502 57.763 56.287 -0.043 0.000 0.938 124 K CB -0.280 32.220 32.500 0.000 0.000 0.718 124 K HN 0.434 nan 8.250 nan 0.000 0.442 125 I N 1.045 121.590 120.570 -0.042 0.000 2.202 125 I HA -0.284 3.895 4.170 0.014 0.000 0.242 125 I C 2.130 178.221 176.117 -0.044 0.000 1.091 125 I CA 1.163 62.450 61.300 -0.022 0.000 1.368 125 I CB -0.251 37.735 38.000 -0.023 0.000 1.058 125 I HN 0.097 nan 8.210 nan 0.000 0.410 126 L N -0.129 121.053 121.223 -0.068 0.000 2.079 126 L HA -0.251 4.098 4.340 0.014 0.000 0.210 126 L C 2.597 179.432 176.870 -0.058 0.000 1.081 126 L CA 1.520 56.318 54.840 -0.071 0.000 0.752 126 L CB -0.412 41.592 42.059 -0.091 0.000 0.896 126 L HN 0.280 nan 8.230 nan 0.000 0.433 127 M N -0.886 118.684 119.600 -0.050 0.000 2.446 127 M HA -0.184 4.304 4.480 0.014 0.000 0.263 127 M C 1.810 178.092 176.300 -0.030 0.000 1.066 127 M CA 1.320 56.597 55.300 -0.037 0.000 1.087 127 M CB -0.207 32.375 32.600 -0.030 0.000 1.406 127 M HN 0.282 nan 8.290 nan 0.000 0.459 128 L N -0.703 120.502 121.223 -0.029 0.000 2.554 128 L HA 0.132 4.480 4.340 0.014 0.000 0.226 128 L C 1.395 178.243 176.870 -0.038 0.000 1.137 128 L CA 0.344 55.169 54.840 -0.026 0.000 0.863 128 L CB -0.456 41.592 42.059 -0.018 0.000 0.985 128 L HN 0.588 nan 8.230 nan 0.000 0.451 129 G N 0.868 109.639 108.800 -0.048 0.000 2.141 129 G HA2 -0.258 3.710 3.960 0.014 0.000 0.242 129 G HA3 -0.258 3.710 3.960 0.014 0.000 0.242 129 G C 0.068 174.918 174.900 -0.083 0.000 0.982 129 G CA -0.274 44.788 45.100 -0.062 0.000 0.662 129 G HN 0.268 nan 8.290 nan 0.000 0.527 130 I N 1.405 121.929 120.570 -0.076 0.000 2.377 130 I HA 0.392 4.571 4.170 0.014 0.000 0.293 130 I C 0.271 176.331 176.117 -0.095 0.000 0.987 130 I CA -0.615 60.631 61.300 -0.090 0.000 1.185 130 I CB 1.907 39.873 38.000 -0.058 0.000 1.341 130 I HN -0.008 nan 8.210 nan 0.000 0.455 131 T N 7.515 121.984 114.554 -0.141 0.000 2.738 131 T HA 0.298 4.656 4.350 0.014 0.000 0.298 131 T C -2.461 172.270 174.700 0.052 0.000 0.962 131 T CA -1.247 60.804 62.100 -0.082 0.000 0.972 131 T CB 0.773 69.490 68.868 -0.252 0.000 0.928 131 T HN 0.232 nan 8.240 nan 0.000 0.474 132 P HA 0.248 nan 4.420 nan 0.000 0.276 132 P C -0.806 176.589 177.300 0.158 0.000 1.235 132 P CA -0.438 62.704 63.100 0.071 0.000 0.772 132 P CB 0.593 32.304 31.700 0.018 0.000 0.871 133 V N 5.749 125.740 119.914 0.129 0.000 2.350 133 V HA 0.262 4.391 4.120 0.014 0.000 0.276 133 V C 0.543 176.672 176.094 0.058 0.000 1.028 133 V CA -0.480 61.887 62.300 0.112 0.000 0.860 133 V CB 0.685 32.528 31.823 0.034 0.000 0.990 133 V HN 0.413 nan 8.190 nan 0.000 0.453 134 I N 4.751 125.380 120.570 0.099 0.000 2.363 134 I HA 0.369 4.547 4.170 0.014 0.000 0.292 134 I C 1.030 177.222 176.117 0.125 0.000 1.075 134 I CA 0.100 61.477 61.300 0.129 0.000 1.333 134 I CB 0.909 39.014 38.000 0.175 0.000 1.415 134 I HN 0.695 nan 8.210 nan 0.000 0.502 135 A N 5.292 128.137 122.820 0.042 0.000 2.477 135 A HA 0.176 4.504 4.320 0.014 0.000 0.246 135 A C 0.448 177.950 177.584 -0.136 0.000 1.078 135 A CA -0.331 51.627 52.037 -0.132 0.000 0.770 135 A CB -0.438 18.330 19.000 -0.386 0.000 1.011 135 A HN 1.019 nan 8.150 nan 0.000 0.494 136 H N 0.022 119.255 119.070 0.271 0.000 2.111 136 H HA -0.219 4.346 4.556 0.015 0.000 0.315 136 H C 0.374 175.726 175.328 0.039 0.000 0.885 136 H CA 0.844 56.990 56.048 0.163 0.000 1.042 136 H CB -2.395 27.457 29.762 0.150 0.000 1.589 136 H HN 0.775 nan 8.280 nan 0.000 0.316 137 I N -1.318 119.404 120.570 0.253 0.000 2.567 137 I HA -0.235 3.943 4.170 0.014 0.000 0.257 137 I C 2.128 178.383 176.117 0.229 0.000 1.184 137 I CA 1.571 63.014 61.300 0.238 0.000 1.451 137 I CB -0.250 37.745 38.000 -0.007 0.000 1.089 137 I HN 0.608 nan 8.210 nan 0.000 0.441 138 E N 2.784 123.165 120.200 0.302 0.000 2.409 138 E HA -0.273 4.085 4.350 0.014 0.000 0.198 138 E C 2.071 178.694 176.600 0.038 0.000 1.024 138 E CA 0.951 57.547 56.400 0.327 0.000 0.861 138 E CB -0.519 29.317 29.700 0.227 0.000 0.788 138 E HN 0.689 nan 8.360 nan 0.000 0.521 139 R N 0.096 120.479 120.500 -0.194 0.000 2.148 139 R HA -0.061 4.287 4.340 0.014 0.000 0.223 139 R C -0.008 176.156 176.300 -0.227 0.000 1.088 139 R CA 0.511 56.404 56.100 -0.346 0.000 0.985 139 R CB 0.016 29.950 30.300 -0.609 0.000 0.880 139 R HN 0.051 nan 8.270 nan 0.000 0.451 140 Y N 1.369 121.805 120.300 0.227 0.000 2.383 140 Y HA 0.140 4.697 4.550 0.012 0.000 0.344 140 Y C 0.710 176.700 175.900 0.150 0.000 0.986 140 Y CA -1.309 56.905 58.100 0.189 0.000 1.175 140 Y CB 1.118 39.691 38.460 0.188 0.000 1.152 140 Y HN -0.034 nan 8.280 nan 0.000 0.511 141 D N 2.777 123.317 120.400 0.234 0.000 2.172 141 D HA -0.243 4.405 4.640 0.014 0.000 0.196 141 D C 2.004 178.388 176.300 0.140 0.000 0.999 141 D CA 1.793 55.875 54.000 0.137 0.000 0.856 141 D CB -0.100 40.755 40.800 0.091 0.000 0.934 141 D HN 0.699 nan 8.370 nan 0.000 0.453 142 A N 0.113 123.039 122.820 0.176 0.000 2.019 142 A HA -0.090 4.238 4.320 0.014 0.000 0.219 142 A C 2.184 179.855 177.584 0.146 0.000 1.164 142 A CA 0.872 52.995 52.037 0.144 0.000 0.644 142 A CB -0.418 18.678 19.000 0.162 0.000 0.805 142 A HN 0.273 nan 8.150 nan 0.000 0.449 143 L N -0.864 120.499 121.223 0.234 0.000 2.616 143 L HA 0.143 4.491 4.340 0.014 0.000 0.229 143 L C 0.928 178.009 176.870 0.352 0.000 1.110 143 L CA -0.226 54.781 54.840 0.279 0.000 0.884 143 L CB -0.105 42.151 42.059 0.329 0.000 1.115 143 L HN 0.446 nan 8.230 nan 0.000 0.481 144 E N 1.856 122.186 120.200 0.217 0.000 2.480 144 E HA -0.149 4.209 4.350 0.014 0.000 0.258 144 E C 0.009 176.543 176.600 -0.110 0.000 0.984 144 E CA 0.024 56.458 56.400 0.056 0.000 0.930 144 E CB 0.248 29.939 29.700 -0.014 0.000 0.936 144 E HN 0.200 nan 8.360 nan 0.000 0.466 145 N N 3.001 121.453 118.700 -0.413 0.000 2.693 145 N HA -0.280 4.469 4.740 0.014 0.000 0.249 145 N C -1.118 174.201 175.510 -0.319 0.000 1.119 145 N CA 1.382 53.928 53.050 -0.840 0.000 0.717 145 N CB -1.505 36.637 38.487 -0.575 0.000 1.071 145 N HN 0.603 nan 8.380 nan 0.000 0.555 146 N N 0.087 118.835 118.700 0.080 0.000 2.918 146 N HA 0.113 4.861 4.740 0.014 0.000 0.270 146 N C 0.967 176.643 175.510 0.276 0.000 1.536 146 N CA -0.322 52.813 53.050 0.141 0.000 0.877 146 N CB 0.607 39.122 38.487 0.046 0.000 1.190 146 N HN 0.204 nan 8.380 nan 0.000 0.492 147 E N 1.661 122.091 120.200 0.383 0.000 2.114 147 E HA -0.343 4.015 4.350 0.014 0.000 0.199 147 E C 1.648 178.316 176.600 0.115 0.000 1.008 147 E CA 1.444 58.000 56.400 0.261 0.000 0.810 147 E CB 0.208 30.023 29.700 0.192 0.000 0.739 147 E HN 0.459 nan 8.360 nan 0.000 0.456 148 K N 0.397 120.839 120.400 0.070 0.000 1.990 148 K HA -0.294 4.035 4.320 0.014 0.000 0.225 148 K C 2.315 178.907 176.600 -0.014 0.000 1.053 148 K CA 2.374 58.666 56.287 0.008 0.000 0.982 148 K CB -0.186 32.296 32.500 -0.030 0.000 0.734 148 K HN 0.065 nan 8.250 nan 0.000 0.448 149 R N -0.022 120.428 120.500 -0.082 0.000 2.096 149 R HA -0.158 4.190 4.340 0.014 0.000 0.240 149 R C 2.356 178.681 176.300 0.042 0.000 1.139 149 R CA 1.875 57.875 56.100 -0.166 0.000 0.952 149 R CB -0.546 29.511 30.300 -0.405 0.000 0.854 149 R HN 0.161 nan 8.270 nan 0.000 0.436 150 V N 0.922 120.866 119.914 0.050 0.000 2.343 150 V HA -0.261 3.867 4.120 0.014 0.000 0.247 150 V C 2.311 178.416 176.094 0.018 0.000 1.051 150 V CA 1.788 64.102 62.300 0.022 0.000 1.036 150 V CB -0.509 31.281 31.823 -0.055 0.000 0.654 150 V HN 0.328 nan 8.190 nan 0.000 0.451 151 R N -0.275 120.238 120.500 0.022 0.000 2.115 151 R HA -0.141 4.207 4.340 0.014 0.000 0.230 151 R C 2.272 178.587 176.300 0.026 0.000 1.111 151 R CA 1.385 57.492 56.100 0.013 0.000 0.976 151 R CB -0.231 30.076 30.300 0.011 0.000 0.870 151 R HN 0.635 nan 8.270 nan 0.000 0.445 152 E N 0.626 120.862 120.200 0.060 0.000 2.106 152 E HA -0.133 4.225 4.350 0.014 0.000 0.192 152 E C 2.013 178.666 176.600 0.089 0.000 0.984 152 E CA 0.823 57.281 56.400 0.098 0.000 0.806 152 E CB 0.007 29.802 29.700 0.158 0.000 0.750 152 E HN 0.280 nan 8.360 nan 0.000 0.458 153 L N 0.615 121.892 121.223 0.091 0.000 2.027 153 L HA -0.172 4.176 4.340 0.014 0.000 0.206 153 L C 2.440 179.268 176.870 -0.070 0.000 1.074 153 L CA 0.925 55.764 54.840 -0.002 0.000 0.745 153 L CB -0.362 41.707 42.059 0.017 0.000 0.898 153 L HN 0.159 nan 8.230 nan 0.000 0.433 154 I N 0.037 120.575 120.570 -0.052 0.000 2.163 154 I HA -0.316 3.862 4.170 0.014 0.000 0.243 154 I C 2.006 178.037 176.117 -0.144 0.000 1.085 154 I CA 1.352 62.588 61.300 -0.108 0.000 1.347 154 I CB -0.408 37.588 38.000 -0.007 0.000 1.044 154 I HN 0.269 nan 8.210 nan 0.000 0.408 155 D N 0.228 120.586 120.400 -0.070 0.000 2.219 155 D HA -0.186 4.462 4.640 0.014 0.000 0.205 155 D C 2.027 178.285 176.300 -0.071 0.000 0.970 155 D CA 1.019 54.985 54.000 -0.057 0.000 0.851 155 D CB -0.174 40.617 40.800 -0.015 0.000 0.943 155 D HN 0.331 nan 8.370 nan 0.000 0.488 156 M N -0.874 118.676 119.600 -0.084 0.000 2.476 156 M HA 0.028 4.516 4.480 0.014 0.000 0.262 156 M C 0.798 177.021 176.300 -0.128 0.000 1.079 156 M CA 1.374 56.612 55.300 -0.103 0.000 1.104 156 M CB 0.448 32.957 32.600 -0.151 0.000 1.409 156 M HN 0.142 nan 8.290 nan 0.000 0.467 157 G N -0.561 108.136 108.800 -0.172 0.000 2.198 157 G HA2 -0.139 3.830 3.960 0.014 0.000 0.156 157 G HA3 -0.139 3.830 3.960 0.014 0.000 0.156 157 G C -0.205 174.539 174.900 -0.259 0.000 1.012 157 G CA -0.246 44.738 45.100 -0.193 0.000 0.692 157 G HN 0.452 nan 8.290 nan 0.000 0.492 158 C N 0.237 119.357 119.300 -0.300 0.000 2.335 158 C HA 0.880 5.348 4.460 0.014 0.000 0.363 158 C C 0.087 174.784 174.990 -0.489 0.000 1.198 158 C CA -0.691 58.190 59.018 -0.229 0.000 2.279 158 C CB 0.326 28.002 27.740 -0.106 0.000 2.334 158 C HN 0.347 nan 8.230 nan 0.000 0.559 159 Y N -0.418 119.875 120.300 -0.011 0.000 2.562 159 Y HA 0.605 5.164 4.550 0.015 0.000 0.343 159 Y C 0.740 176.727 175.900 0.145 0.000 1.025 159 Y CA -0.547 57.533 58.100 -0.033 0.000 1.082 159 Y CB 1.545 39.853 38.460 -0.252 0.000 1.264 159 Y HN 0.706 nan 8.280 nan 0.000 0.478 160 T N -0.421 114.424 114.554 0.484 0.000 2.912 160 T HA 0.546 4.905 4.350 0.014 0.000 0.288 160 T C -1.085 173.701 174.700 0.143 0.000 1.030 160 T CA -0.895 61.330 62.100 0.207 0.000 1.020 160 T CB 2.133 71.034 68.868 0.054 0.000 1.056 160 T HN 0.557 nan 8.240 nan 0.000 0.480 161 Q N 1.633 121.491 119.800 0.096 0.000 2.331 161 Q HA 0.585 4.934 4.340 0.014 0.000 0.272 161 Q C -2.092 173.970 176.000 0.103 0.000 1.062 161 Q CA -0.776 55.071 55.803 0.074 0.000 0.806 161 Q CB 2.612 31.395 28.738 0.077 0.000 1.312 161 Q HN 0.695 nan 8.270 nan 0.000 0.431 162 V N 3.301 123.263 119.914 0.079 0.000 2.735 162 V HA 0.396 4.524 4.120 0.014 0.000 0.310 162 V C -0.414 175.736 176.094 0.094 0.000 1.061 162 V CA -0.992 61.390 62.300 0.137 0.000 0.913 162 V CB 2.228 34.132 31.823 0.136 0.000 1.005 162 V HN 0.731 nan 8.190 nan 0.000 0.428 163 N N 1.851 120.629 118.700 0.129 0.000 2.530 163 N HA 0.117 4.865 4.740 0.014 0.000 0.273 163 N C 1.384 176.873 175.510 -0.035 0.000 1.173 163 N CA 0.448 53.493 53.050 -0.008 0.000 0.967 163 N CB 1.510 39.913 38.487 -0.139 0.000 1.109 163 N HN 0.837 nan 8.380 nan 0.000 0.453 164 S N 0.630 116.328 115.700 -0.003 0.000 2.400 164 S HA -0.221 4.257 4.470 0.014 0.000 0.232 164 S C 1.842 176.455 174.600 0.022 0.000 1.025 164 S CA 1.455 59.711 58.200 0.093 0.000 0.993 164 S CB -0.548 62.774 63.200 0.204 0.000 0.808 164 S HN 0.625 nan 8.310 nan 0.000 0.478 165 S N 1.831 117.454 115.700 -0.128 0.000 2.400 165 S HA -0.204 4.275 4.470 0.014 0.000 0.232 165 S C 1.499 175.967 174.600 -0.220 0.000 1.025 165 S CA 1.323 59.332 58.200 -0.318 0.000 0.993 165 S CB -1.082 61.863 63.200 -0.425 0.000 0.808 165 S HN 0.864 nan 8.310 nan 0.000 0.478 166 H N -0.244 118.816 119.070 -0.017 0.000 2.553 166 H HA 0.335 4.899 4.556 0.013 0.000 0.265 166 H C 1.643 176.997 175.328 0.044 0.000 0.964 166 H CA 0.333 56.386 56.048 0.009 0.000 1.156 166 H CB 0.246 30.028 29.762 0.032 0.000 1.411 166 H HN 0.259 nan 8.280 nan 0.000 0.558 167 V N 1.208 121.210 119.914 0.146 0.000 2.667 167 V HA -0.107 4.022 4.120 0.014 0.000 0.252 167 V C 1.102 177.265 176.094 0.116 0.000 1.065 167 V CA 0.773 63.163 62.300 0.149 0.000 1.083 167 V CB -0.241 31.692 31.823 0.184 0.000 0.692 167 V HN 0.279 nan 8.190 nan 0.000 0.468 168 L N 0.475 121.739 121.223 0.068 0.000 2.452 168 L HA 0.186 4.534 4.340 0.014 0.000 0.267 168 L C 0.616 177.508 176.870 0.036 0.000 1.188 168 L CA -0.152 54.709 54.840 0.036 0.000 0.821 168 L CB 0.139 42.177 42.059 -0.035 0.000 1.102 168 L HN 0.154 nan 8.230 nan 0.000 0.470 169 K N 1.694 122.109 120.400 0.025 0.000 2.440 169 K HA 0.107 4.436 4.320 0.014 0.000 0.270 169 K C -2.266 174.335 176.600 0.002 0.000 0.980 169 K CA -1.298 54.996 56.287 0.012 0.000 0.953 169 K CB -0.234 32.268 32.500 0.004 0.000 0.925 169 K HN 0.302 nan 8.250 nan 0.000 0.497 170 P HA 0.006 nan 4.420 nan 0.000 0.268 170 P C -0.877 176.403 177.300 -0.033 0.000 1.204 170 P CA 0.064 63.146 63.100 -0.030 0.000 0.768 170 P CB 0.487 32.149 31.700 -0.062 0.000 0.842 171 K N 2.109 122.497 120.400 -0.020 0.000 2.258 171 K HA 0.152 4.480 4.320 0.014 0.000 0.264 171 K C 1.379 177.937 176.600 -0.069 0.000 1.007 171 K CA -0.432 55.850 56.287 -0.008 0.000 0.941 171 K CB 0.327 32.851 32.500 0.040 0.000 0.966 171 K HN 0.394 nan 8.250 nan 0.000 0.480 172 L N 1.175 122.343 121.223 -0.091 0.000 2.141 172 L HA -0.051 4.297 4.340 0.014 0.000 0.209 172 L C 0.145 176.641 176.870 -0.623 0.000 1.094 172 L CA 1.158 55.794 54.840 -0.339 0.000 0.763 172 L CB -0.086 41.780 42.059 -0.323 0.000 0.908 172 L HN 0.460 nan 8.230 nan 0.000 0.437 173 F N -1.625 118.321 119.950 -0.008 0.000 2.578 173 F HA 0.537 5.072 4.527 0.014 0.000 0.311 173 F C 0.961 176.757 175.800 -0.006 0.000 1.094 173 F CA -0.555 57.440 58.000 -0.008 0.000 0.923 173 F CB 1.715 40.713 39.000 -0.003 0.000 1.230 173 F HN -0.088 nan 8.300 nan 0.000 0.450 174 G N 1.417 110.316 108.800 0.165 0.000 2.160 174 G HA2 -0.294 3.674 3.960 0.014 0.000 0.251 174 G HA3 -0.294 3.674 3.960 0.014 0.000 0.251 174 G C -0.208 174.722 174.900 0.049 0.000 1.008 174 G CA 0.032 45.190 45.100 0.096 0.000 0.724 174 G HN 0.705 nan 8.290 nan 0.000 0.514 175 E N 0.170 120.376 120.200 0.011 0.000 2.265 175 E HA 0.462 4.821 4.350 0.014 0.000 0.272 175 E C 1.487 178.046 176.600 -0.068 0.000 1.067 175 E CA -0.211 56.181 56.400 -0.015 0.000 0.900 175 E CB 0.179 29.845 29.700 -0.057 0.000 1.017 175 E HN 0.497 nan 8.360 nan 0.000 0.431 176 R N 3.495 123.951 120.500 -0.074 0.000 2.365 176 R HA 0.107 4.456 4.340 0.014 0.000 0.223 176 R C -0.060 175.892 176.300 -0.580 0.000 0.899 176 R CA 0.168 56.084 56.100 -0.307 0.000 1.059 176 R CB 0.519 30.601 30.300 -0.364 0.000 1.086 176 R HN 0.518 nan 8.270 nan 0.000 0.522 177 Y N 0.507 120.793 120.300 -0.023 0.000 2.578 177 Y HA 0.253 4.812 4.550 0.015 0.000 0.317 177 Y C 1.396 177.236 175.900 -0.099 0.000 0.940 177 Y CA -0.617 57.473 58.100 -0.018 0.000 1.174 177 Y CB 0.577 39.076 38.460 0.065 0.000 1.198 177 Y HN -0.145 nan 8.280 nan 0.000 0.597 178 K N 0.167 120.459 120.400 -0.180 0.000 2.097 178 K HA -0.147 4.181 4.320 0.014 0.000 0.206 178 K C 0.765 177.204 176.600 -0.270 0.000 1.049 178 K CA 1.911 58.022 56.287 -0.293 0.000 0.933 178 K CB -0.102 32.096 32.500 -0.504 0.000 0.717 178 K HN 0.376 nan 8.250 nan 0.000 0.442 179 F N 0.818 120.753 119.950 -0.026 0.000 2.206 179 F HA -0.056 4.479 4.527 0.013 0.000 0.298 179 F C 2.375 178.128 175.800 -0.079 0.000 1.090 179 F CA 0.669 58.638 58.000 -0.051 0.000 1.323 179 F CB -0.313 38.657 39.000 -0.050 0.000 1.028 179 F HN -0.059 nan 8.300 nan 0.000 0.492 180 M N 0.280 119.917 119.600 0.062 0.000 2.175 180 M HA -0.161 4.327 4.480 0.014 0.000 0.264 180 M C 2.015 178.233 176.300 -0.137 0.000 1.063 180 M CA 1.548 56.749 55.300 -0.166 0.000 1.119 180 M CB -1.037 31.231 32.600 -0.554 0.000 1.377 180 M HN 0.146 nan 8.290 nan 0.000 0.415 181 K N 0.304 120.682 120.400 -0.036 0.000 2.057 181 K HA -0.157 4.171 4.320 0.014 0.000 0.207 181 K C 2.186 178.798 176.600 0.020 0.000 1.049 181 K CA 1.057 57.370 56.287 0.042 0.000 0.931 181 K CB -0.194 32.337 32.500 0.052 0.000 0.714 181 K HN 0.236 nan 8.250 nan 0.000 0.440 182 K N 1.437 121.833 120.400 -0.007 0.000 2.057 182 K HA -0.147 4.182 4.320 0.014 0.000 0.206 182 K C 2.046 178.616 176.600 -0.050 0.000 1.050 182 K CA 1.262 57.542 56.287 -0.012 0.000 0.935 182 K CB 0.068 32.565 32.500 -0.005 0.000 0.715 182 K HN 0.068 nan 8.250 nan 0.000 0.439 183 R N 0.001 120.447 120.500 -0.091 0.000 2.073 183 R HA -0.089 4.259 4.340 0.014 0.000 0.234 183 R C 2.454 178.562 176.300 -0.321 0.000 1.134 183 R CA 1.340 57.281 56.100 -0.265 0.000 0.952 183 R CB -0.400 29.796 30.300 -0.172 0.000 0.850 183 R HN 0.227 nan 8.270 nan 0.000 0.433 184 A N 1.083 123.885 122.820 -0.030 0.000 1.908 184 A HA -0.275 4.054 4.320 0.014 0.000 0.218 184 A C 2.129 179.772 177.584 0.097 0.000 1.181 184 A CA 1.606 53.727 52.037 0.139 0.000 0.627 184 A CB -0.602 18.517 19.000 0.199 0.000 0.818 184 A HN 0.435 nan 8.150 nan 0.000 0.445 185 Q N -1.841 117.997 119.800 0.063 0.000 2.096 185 Q HA -0.257 4.092 4.340 0.014 0.000 0.204 185 Q C 1.959 178.005 176.000 0.078 0.000 0.982 185 Q CA 2.137 57.995 55.803 0.090 0.000 0.850 185 Q CB -0.380 28.403 28.738 0.076 0.000 0.901 185 Q HN 0.778 nan 8.270 nan 0.000 0.422 186 Y N 0.184 120.406 120.300 -0.130 0.000 2.145 186 Y HA -0.250 4.310 4.550 0.016 0.000 0.286 186 Y C 1.553 177.416 175.900 -0.062 0.000 1.145 186 Y CA 1.810 59.818 58.100 -0.153 0.000 1.148 186 Y CB -0.383 37.894 38.460 -0.305 0.000 0.981 186 Y HN 0.135 nan 8.280 nan 0.000 0.507 187 F N 0.021 119.992 119.950 0.036 0.000 2.134 187 F HA -0.202 4.334 4.527 0.015 0.000 0.299 187 F C 2.231 177.927 175.800 -0.172 0.000 1.097 187 F CA 1.230 59.179 58.000 -0.086 0.000 1.264 187 F CB -1.288 37.737 39.000 0.041 0.000 1.001 187 F HN 0.078 nan 8.300 nan 0.000 0.479 188 L N -0.287 120.961 121.223 0.042 0.000 2.017 188 L HA -0.203 4.145 4.340 0.014 0.000 0.208 188 L C 2.353 179.090 176.870 -0.221 0.000 1.073 188 L CA 1.486 56.226 54.840 -0.167 0.000 0.745 188 L CB -0.735 41.236 42.059 -0.146 0.000 0.894 188 L HN 0.120 nan 8.230 nan 0.000 0.432 189 E N -0.408 119.775 120.200 -0.029 0.000 2.118 189 E HA -0.227 4.131 4.350 0.014 0.000 0.195 189 E C 1.923 178.477 176.600 -0.076 0.000 0.992 189 E CA 0.907 57.339 56.400 0.054 0.000 0.804 189 E CB 0.026 29.756 29.700 0.051 0.000 0.741 189 E HN 0.420 nan 8.360 nan 0.000 0.458 190 Q N 0.428 120.096 119.800 -0.219 0.000 2.403 190 Q HA -0.026 4.322 4.340 0.014 0.000 0.203 190 Q C -0.299 175.613 176.000 -0.147 0.000 0.932 190 Q CA 0.330 55.999 55.803 -0.223 0.000 0.945 190 Q CB 0.325 28.813 28.738 -0.416 0.000 1.045 190 Q HN 0.171 nan 8.270 nan 0.000 0.511 191 D N -0.066 120.241 120.400 -0.155 0.000 2.718 191 D HA -0.176 4.473 4.640 0.014 0.000 0.242 191 D C -0.349 175.851 176.300 -0.168 0.000 1.123 191 D CA 0.310 54.213 54.000 -0.161 0.000 0.690 191 D CB -1.134 39.599 40.800 -0.110 0.000 1.059 191 D HN 0.310 nan 8.370 nan 0.000 0.429 192 L N -0.709 120.417 121.223 -0.163 0.000 2.857 192 L HA 0.275 4.624 4.340 0.014 0.000 0.249 192 L C 0.218 176.920 176.870 -0.280 0.000 1.172 192 L CA -0.259 54.468 54.840 -0.189 0.000 0.980 192 L CB 0.814 42.819 42.059 -0.089 0.000 1.299 192 L HN -0.048 nan 8.230 nan 0.000 0.535 193 V N -0.587 119.163 119.914 -0.273 0.000 2.384 193 V HA 0.245 4.374 4.120 0.014 0.000 0.287 193 V C 0.678 176.604 176.094 -0.280 0.000 1.020 193 V CA -0.585 61.579 62.300 -0.228 0.000 0.850 193 V CB 1.385 33.139 31.823 -0.115 0.000 0.987 193 V HN 0.219 nan 8.190 nan 0.000 0.436 194 H N 2.827 121.887 119.070 -0.017 0.000 2.465 194 H HA 0.308 4.871 4.556 0.013 0.000 0.289 194 H C 0.020 175.308 175.328 -0.068 0.000 1.022 194 H CA 0.839 56.888 56.048 0.000 0.000 1.340 194 H CB 1.269 31.094 29.762 0.104 0.000 1.437 194 H HN 0.379 nan 8.280 nan 0.000 0.539 195 V N 2.215 122.135 119.914 0.009 0.000 2.851 195 V HA 0.198 4.326 4.120 0.014 0.000 0.307 195 V C -0.623 175.361 176.094 -0.183 0.000 1.129 195 V CA -0.762 61.477 62.300 -0.101 0.000 0.932 195 V CB 3.188 34.967 31.823 -0.074 0.000 1.024 195 V HN 0.001 nan 8.190 nan 0.000 0.426 196 I N 3.413 123.742 120.570 -0.400 0.000 2.359 196 I HA 0.848 5.027 4.170 0.014 0.000 0.294 196 I C 0.396 176.325 176.117 -0.314 0.000 0.987 196 I CA -0.098 60.926 61.300 -0.459 0.000 1.225 196 I CB 1.377 38.779 38.000 -0.997 0.000 1.366 196 I HN 0.839 nan 8.210 nan 0.000 0.466 197 A N 4.093 126.840 122.820 -0.122 0.000 2.532 197 A HA 0.630 4.959 4.320 0.014 0.000 0.290 197 A C 0.541 178.116 177.584 -0.015 0.000 1.143 197 A CA 0.064 52.081 52.037 -0.033 0.000 0.728 197 A CB 1.413 20.431 19.000 0.030 0.000 1.317 197 A HN 0.679 nan 8.150 nan 0.000 0.414 198 S N -0.417 115.283 115.700 0.000 0.000 2.406 198 S HA 0.032 4.510 4.470 0.014 0.000 0.224 198 S C 0.645 175.196 174.600 -0.081 0.000 1.030 198 S CA 1.397 59.595 58.200 -0.003 0.000 0.958 198 S CB -0.258 62.960 63.200 0.030 0.000 0.811 198 S HN 1.203 nan 8.310 nan 0.000 0.489 199 D N 1.362 121.634 120.400 -0.213 0.000 2.811 199 D HA -0.188 4.460 4.640 0.014 0.000 0.231 199 D C 0.170 176.518 176.300 0.080 0.000 1.157 199 D CA 1.009 54.825 54.000 -0.306 0.000 0.716 199 D CB -1.975 38.574 40.800 -0.419 0.000 1.077 199 D HN 0.844 nan 8.370 nan 0.000 0.428 200 M N -1.883 117.752 119.600 0.058 0.000 2.249 200 M HA 0.283 4.771 4.480 0.014 0.000 0.340 200 M C 0.445 176.827 176.300 0.137 0.000 1.166 200 M CA 0.648 56.017 55.300 0.114 0.000 1.115 200 M CB 0.704 33.335 32.600 0.051 0.000 1.606 200 M HN 0.040 nan 8.290 nan 0.000 0.448 201 H N 0.424 119.527 119.070 0.056 0.000 3.266 201 H HA 0.351 4.915 4.556 0.014 0.000 0.246 201 H C -0.366 174.997 175.328 0.058 0.000 0.998 201 H CA 0.459 56.546 56.048 0.065 0.000 1.152 201 H CB 0.561 30.325 29.762 0.002 0.000 1.466 201 H HN 0.894 nan 8.280 nan 0.000 0.481 202 N N -0.675 118.123 118.700 0.163 0.000 3.373 202 N HA 0.066 4.814 4.740 0.014 0.000 0.275 202 N C -1.008 174.538 175.510 0.061 0.000 1.489 202 N CA -0.548 52.565 53.050 0.104 0.000 0.872 202 N CB 1.018 39.568 38.487 0.105 0.000 1.555 202 N HN -0.075 nan 8.380 nan 0.000 0.500 203 L N 0.160 121.411 121.223 0.046 0.000 3.017 203 L HA 0.244 4.593 4.340 0.014 0.000 0.255 203 L C 0.038 176.924 176.870 0.027 0.000 1.247 203 L CA 0.058 54.912 54.840 0.023 0.000 1.038 203 L CB -0.693 41.377 42.059 0.018 0.000 1.380 203 L HN 0.628 nan 8.230 nan 0.000 0.548 204 D N -1.556 118.868 120.400 0.039 0.000 2.949 204 D HA 0.039 4.687 4.640 0.014 0.000 0.247 204 D C 1.912 178.245 176.300 0.055 0.000 1.552 204 D CA 0.438 54.464 54.000 0.044 0.000 1.231 204 D CB -0.390 40.438 40.800 0.046 0.000 0.990 204 D HN -0.108 nan 8.370 nan 0.000 0.270 205 G N -1.017 107.817 108.800 0.058 0.000 2.464 205 G HA2 -0.037 3.931 3.960 0.014 0.000 0.217 205 G HA3 -0.037 3.931 3.960 0.014 0.000 0.217 205 G C 0.879 175.811 174.900 0.054 0.000 1.138 205 G CA -0.037 45.104 45.100 0.068 0.000 0.793 205 G HN 0.118 nan 8.290 nan 0.000 0.539 206 R N 0.620 121.143 120.500 0.038 0.000 2.782 206 R HA 0.218 4.566 4.340 0.014 0.000 0.293 206 R C -2.759 173.570 176.300 0.048 0.000 1.333 206 R CA -1.279 54.843 56.100 0.036 0.000 1.479 206 R CB 1.817 32.111 30.300 -0.011 0.000 1.306 206 R HN 0.250 nan 8.270 nan 0.000 0.654 207 P HA 0.247 nan 4.420 nan 0.000 0.276 207 P C -2.651 174.553 177.300 -0.160 0.000 1.261 207 P CA -1.689 61.352 63.100 -0.098 0.000 0.800 207 P CB 0.284 31.868 31.700 -0.192 0.000 1.066 208 P HA 0.132 nan 4.420 nan 0.000 0.271 208 P C -0.056 177.104 177.300 -0.233 0.000 1.218 208 P CA 0.396 63.445 63.100 -0.085 0.000 0.780 208 P CB 0.210 31.896 31.700 -0.024 0.000 0.901 209 H N 1.990 121.086 119.070 0.043 0.000 2.562 209 H HA 0.227 4.791 4.556 0.013 0.000 0.249 209 H C 1.129 176.518 175.328 0.102 0.000 1.195 209 H CA -0.227 55.854 56.048 0.055 0.000 0.938 209 H CB 0.407 30.192 29.762 0.039 0.000 1.891 209 H HN 0.233 nan 8.280 nan 0.000 0.595 210 M N 0.060 119.768 119.600 0.180 0.000 2.132 210 M HA -0.039 4.449 4.480 0.014 0.000 0.263 210 M C 2.470 178.846 176.300 0.126 0.000 1.065 210 M CA 1.007 56.448 55.300 0.235 0.000 1.122 210 M CB -0.690 32.025 32.600 0.191 0.000 1.365 210 M HN 0.341 nan 8.290 nan 0.000 0.411 211 A N 0.256 123.106 122.820 0.050 0.000 1.898 211 A HA -0.158 4.171 4.320 0.014 0.000 0.216 211 A C 2.058 179.666 177.584 0.039 0.000 1.181 211 A CA 1.639 53.671 52.037 -0.007 0.000 0.620 211 A CB -0.669 18.316 19.000 -0.027 0.000 0.819 211 A HN 0.549 nan 8.150 nan 0.000 0.442 212 E N -0.174 120.078 120.200 0.086 0.000 2.077 212 E HA -0.102 4.256 4.350 0.014 0.000 0.193 212 E C 2.275 178.932 176.600 0.096 0.000 0.989 212 E CA 1.053 57.510 56.400 0.096 0.000 0.800 212 E CB -0.283 29.500 29.700 0.138 0.000 0.746 212 E HN 0.615 nan 8.360 nan 0.000 0.452 213 A N 0.542 123.452 122.820 0.149 0.000 1.930 213 A HA -0.192 4.137 4.320 0.014 0.000 0.217 213 A C 2.015 179.621 177.584 0.038 0.000 1.175 213 A CA 1.171 53.339 52.037 0.218 0.000 0.627 213 A CB -0.720 18.540 19.000 0.433 0.000 0.815 213 A HN 0.387 nan 8.150 nan 0.000 0.443 214 Y N 1.249 121.244 120.300 -0.507 0.000 2.128 214 Y HA -0.255 4.301 4.550 0.010 0.000 0.284 214 Y C 1.904 177.593 175.900 -0.352 0.000 1.154 214 Y CA 2.192 59.716 58.100 -0.960 0.000 1.149 214 Y CB -0.161 37.742 38.460 -0.928 0.000 0.976 214 Y HN 0.351 nan 8.280 nan 0.000 0.505 215 D N 0.006 120.408 120.400 0.003 0.000 2.117 215 D HA -0.181 4.467 4.640 0.014 0.000 0.197 215 D C 2.149 178.425 176.300 -0.041 0.000 0.987 215 D CA 1.305 55.312 54.000 0.012 0.000 0.829 215 D CB -0.562 40.267 40.800 0.048 0.000 0.961 215 D HN 0.364 nan 8.370 nan 0.000 0.460 216 L N 0.617 121.836 121.223 -0.007 0.000 2.017 216 L HA -0.131 4.217 4.340 0.014 0.000 0.208 216 L C 2.269 179.158 176.870 0.032 0.000 1.073 216 L CA 1.309 56.162 54.840 0.021 0.000 0.745 216 L CB -0.552 41.548 42.059 0.067 0.000 0.894 216 L HN -0.115 nan 8.230 nan 0.000 0.432 217 V N -0.870 119.079 119.914 0.059 0.000 2.343 217 V HA -0.296 3.832 4.120 0.014 0.000 0.247 217 V C 2.467 178.587 176.094 0.042 0.000 1.051 217 V CA 2.123 64.527 62.300 0.174 0.000 1.036 217 V CB -0.986 30.968 31.823 0.220 0.000 0.654 217 V HN 0.530 nan 8.190 nan 0.000 0.451 218 T N -0.610 113.843 114.554 -0.168 0.000 2.684 218 T HA -0.281 4.077 4.350 0.014 0.000 0.267 218 T C 1.941 176.594 174.700 -0.078 0.000 1.036 218 T CA 1.783 63.780 62.100 -0.172 0.000 1.148 218 T CB -0.252 68.475 68.868 -0.235 0.000 0.863 218 T HN 0.539 nan 8.240 nan 0.000 0.436 219 Q N 0.167 119.925 119.800 -0.071 0.000 2.084 219 Q HA -0.066 4.283 4.340 0.014 0.000 0.202 219 Q C 2.344 178.274 176.000 -0.118 0.000 0.978 219 Q CA 1.243 57.004 55.803 -0.070 0.000 0.844 219 Q CB -0.065 28.639 28.738 -0.057 0.000 0.898 219 Q HN 0.399 nan 8.270 nan 0.000 0.426 220 K N -0.824 119.468 120.400 -0.181 0.000 2.202 220 K HA -0.041 4.287 4.320 0.014 0.000 0.201 220 K C 0.851 177.094 176.600 -0.595 0.000 1.051 220 K CA 0.708 56.738 56.287 -0.428 0.000 0.977 220 K CB 0.376 32.516 32.500 -0.599 0.000 0.792 220 K HN 0.149 nan 8.250 nan 0.000 0.469 221 Y N -0.704 119.580 120.300 -0.027 0.000 2.426 221 Y HA 0.318 4.877 4.550 0.015 0.000 0.249 221 Y C 0.531 176.414 175.900 -0.028 0.000 1.103 221 Y CA 0.012 58.099 58.100 -0.022 0.000 1.256 221 Y CB 1.815 40.266 38.460 -0.014 0.000 1.208 221 Y HN 0.177 nan 8.280 nan 0.000 0.519 222 G N 1.077 109.912 108.800 0.058 0.000 2.619 222 G HA2 -0.230 3.738 3.960 0.014 0.000 0.686 222 G HA3 -0.230 3.738 3.960 0.014 0.000 0.686 222 G C 0.195 175.093 174.900 -0.004 0.000 1.256 222 G CA -0.118 44.994 45.100 0.020 0.000 0.826 222 G HN 0.246 nan 8.290 nan 0.000 0.619 223 E N 0.085 120.276 120.200 -0.014 0.000 2.153 223 E HA -0.002 4.357 4.350 0.014 0.000 0.194 223 E C 2.666 179.268 176.600 0.004 0.000 0.988 223 E CA 1.953 58.337 56.400 -0.026 0.000 0.811 223 E CB -0.233 29.478 29.700 0.018 0.000 0.746 223 E HN 1.105 nan 8.360 nan 0.000 0.466 224 A N 1.380 124.215 122.820 0.026 0.000 1.877 224 A HA -0.225 4.104 4.320 0.014 0.000 0.216 224 A C 2.132 179.743 177.584 0.045 0.000 1.186 224 A CA 1.919 53.980 52.037 0.040 0.000 0.620 224 A CB -0.482 18.541 19.000 0.039 0.000 0.822 224 A HN 0.196 nan 8.150 nan 0.000 0.443 225 K N -0.158 120.267 120.400 0.043 0.000 2.057 225 K HA 0.007 4.336 4.320 0.014 0.000 0.207 225 K C 2.041 178.679 176.600 0.063 0.000 1.049 225 K CA 1.436 57.748 56.287 0.042 0.000 0.931 225 K CB -0.418 32.110 32.500 0.047 0.000 0.714 225 K HN 0.339 nan 8.250 nan 0.000 0.440 226 A N 0.689 123.516 122.820 0.011 0.000 1.877 226 A HA -0.240 4.088 4.320 0.014 0.000 0.216 226 A C 2.095 179.780 177.584 0.168 0.000 1.186 226 A CA 1.817 53.817 52.037 -0.060 0.000 0.620 226 A CB -0.667 17.937 19.000 -0.660 0.000 0.822 226 A HN 0.500 nan 8.150 nan 0.000 0.443 227 Q N -0.957 118.927 119.800 0.140 0.000 2.124 227 Q HA -0.212 4.137 4.340 0.014 0.000 0.202 227 Q C 2.160 178.273 176.000 0.187 0.000 0.977 227 Q CA 1.561 57.502 55.803 0.230 0.000 0.850 227 Q CB -0.156 28.676 28.738 0.156 0.000 0.901 227 Q HN 0.852 nan 8.270 nan 0.000 0.429 228 E N 0.679 120.955 120.200 0.127 0.000 2.051 228 E HA -0.194 4.164 4.350 0.014 0.000 0.192 228 E C 1.896 178.541 176.600 0.075 0.000 0.991 228 E CA 0.870 57.321 56.400 0.085 0.000 0.799 228 E CB 0.022 29.755 29.700 0.056 0.000 0.748 228 E HN 0.338 nan 8.360 nan 0.000 0.449 229 L N -0.593 120.682 121.223 0.087 0.000 2.179 229 L HA -0.061 4.287 4.340 0.014 0.000 0.208 229 L C 1.860 178.638 176.870 -0.152 0.000 1.096 229 L CA 0.693 55.498 54.840 -0.059 0.000 0.779 229 L CB -0.149 41.815 42.059 -0.159 0.000 0.922 229 L HN 0.152 nan 8.230 nan 0.000 0.443 230 F N -1.360 118.643 119.950 0.089 0.000 2.720 230 F HA 0.198 4.732 4.527 0.011 0.000 0.301 230 F C 1.768 177.616 175.800 0.079 0.000 1.103 230 F CA 0.330 58.402 58.000 0.120 0.000 1.291 230 F CB 0.358 39.521 39.000 0.271 0.000 1.086 230 F HN -0.122 nan 8.300 nan 0.000 0.592 231 I N -1.518 119.188 120.570 0.228 0.000 3.685 231 I HA 0.002 4.180 4.170 0.014 0.000 0.258 231 I C 1.375 177.528 176.117 0.060 0.000 1.135 231 I CA 0.131 61.509 61.300 0.130 0.000 1.436 231 I CB -0.018 38.065 38.000 0.138 0.000 1.670 231 I HN -0.250 nan 8.210 nan 0.000 0.424 232 D N 1.614 122.051 120.400 0.062 0.000 2.103 232 D HA -0.105 4.543 4.640 0.014 0.000 0.199 232 D C 1.655 177.944 176.300 -0.019 0.000 0.978 232 D CA 1.347 55.361 54.000 0.024 0.000 0.829 232 D CB -0.356 40.465 40.800 0.036 0.000 0.981 232 D HN 0.208 nan 8.370 nan 0.000 0.464 233 N N 0.605 119.289 118.700 -0.027 0.000 2.106 233 N HA -0.072 4.676 4.740 0.014 0.000 0.188 233 N C -1.110 174.304 175.510 -0.159 0.000 1.029 233 N CA 1.012 54.005 53.050 -0.095 0.000 0.848 233 N CB -1.392 37.055 38.487 -0.066 0.000 1.007 233 N HN 0.207 nan 8.380 nan 0.000 0.423 234 P HA -0.096 nan 4.420 nan 0.000 0.217 234 P C 1.417 178.643 177.300 -0.123 0.000 1.150 234 P CA 1.159 64.177 63.100 -0.137 0.000 0.832 234 P CB 0.067 31.722 31.700 -0.075 0.000 0.787 235 R N 0.726 121.182 120.500 -0.073 0.000 2.091 235 R HA -0.138 4.210 4.340 0.014 0.000 0.238 235 R C 2.038 178.291 176.300 -0.077 0.000 1.136 235 R CA 1.687 57.754 56.100 -0.055 0.000 0.959 235 R CB -0.314 29.972 30.300 -0.023 0.000 0.856 235 R HN 0.079 nan 8.270 nan 0.000 0.437 236 K N 0.119 120.457 120.400 -0.103 0.000 2.063 236 K HA -0.156 4.172 4.320 0.014 0.000 0.208 236 K C 2.104 178.614 176.600 -0.150 0.000 1.048 236 K CA 1.736 57.960 56.287 -0.105 0.000 0.928 236 K CB -0.186 32.242 32.500 -0.119 0.000 0.713 236 K HN 0.262 nan 8.250 nan 0.000 0.442 237 I N 0.523 120.886 120.570 -0.344 0.000 2.179 237 I HA -0.267 3.911 4.170 0.014 0.000 0.242 237 I C 2.201 178.214 176.117 -0.172 0.000 1.088 237 I CA 1.019 61.977 61.300 -0.570 0.000 1.357 237 I CB -0.207 37.331 38.000 -0.771 0.000 1.051 237 I HN -0.067 nan 8.210 nan 0.000 0.409 238 V N 0.552 120.391 119.914 -0.126 0.000 2.490 238 V HA -0.247 3.881 4.120 0.014 0.000 0.250 238 V C 2.034 178.126 176.094 -0.004 0.000 1.061 238 V CA 1.383 63.655 62.300 -0.047 0.000 1.064 238 V CB -0.389 31.412 31.823 -0.038 0.000 0.670 238 V HN 0.412 nan 8.190 nan 0.000 0.461 239 M N -0.831 118.766 119.600 -0.004 0.000 2.494 239 M HA 0.214 4.703 4.480 0.014 0.000 0.232 239 M C 0.835 177.159 176.300 0.041 0.000 1.137 239 M CA 0.210 55.519 55.300 0.015 0.000 1.012 239 M CB -1.058 31.545 32.600 0.005 0.000 1.567 239 M HN 0.381 nan 8.290 nan 0.000 0.486 240 D N 2.382 122.835 120.400 0.090 0.000 2.772 240 D HA -0.181 4.467 4.640 0.014 0.000 0.233 240 D C -0.486 175.871 176.300 0.095 0.000 1.143 240 D CA 0.804 54.879 54.000 0.126 0.000 0.700 240 D CB -0.535 40.294 40.800 0.047 0.000 1.076 240 D HN 0.489 nan 8.370 nan 0.000 0.430 241 Q N -0.276 119.594 119.800 0.116 0.000 2.266 241 Q HA 0.601 4.949 4.340 0.014 0.000 0.261 241 Q C 0.315 176.373 176.000 0.097 0.000 0.985 241 Q CA -0.961 54.880 55.803 0.064 0.000 0.873 241 Q CB 1.642 30.395 28.738 0.024 0.000 1.306 241 Q HN 0.258 nan 8.270 nan 0.000 0.447 242 L N 2.324 123.574 121.223 0.045 0.000 2.417 242 L HA 0.325 4.673 4.340 0.014 0.000 0.268 242 L C -0.028 176.846 176.870 0.006 0.000 1.158 242 L CA 0.081 54.948 54.840 0.046 0.000 0.819 242 L CB 0.398 42.478 42.059 0.035 0.000 1.112 242 L HN 0.510 nan 8.230 nan 0.000 0.458 243 I N 0.000 120.527 120.570 -0.072 0.000 2.984 243 I HA 0.000 4.178 4.170 0.014 0.000 0.288 243 I CA 0.000 61.235 61.300 -0.109 0.000 1.566 243 I CB 0.000 37.789 38.000 -0.351 0.000 1.214 243 I HN 0.000 nan 8.210 nan 0.000 0.494