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 1o9n_1_B DATA FIRST_RESID 1 DATA SEQUENCE MISLADLQRR IETGELSPNA AIAQSHAAIE AREKEVHAFV RHDKSARAQA DATA SEQUENCE SGPLRGIAVG IADIIDTANM PTEMGSEIYR GWQPRSDAPV VMMLKRAGAT DATA SEQUENCE IIGKTTTTAF ASRDPTATLN PHNTGHSPGG SSSGSAAAVG AGMIPLALGT DATA SEQUENCE QTGGSVIRPA AYCGTAAIKP SFRMLPTVGV KCYSWALDTV GLFGARAEDL DATA SEQUENCE ARGLLAMTGR SEFSGIVPAK APRIGVVRQE FAGAVEPAAE QGLQAAIKAA DATA SEQUENCE ERAGASVQAI DLPEAVHEAW RIHPIIQDFE AHRALAWEFS EHHDEIAPML DATA SEQUENCE RASLDATVGL TPKEYDEARR IGRRGRRELG EVFEGVDVLL TYSAPGTAPA DATA SEQUENCE KALASTGDPR YNRLWTLMGN PCVNVPVLKV GGLPIGVQVI ARFGNDAHAL DATA SEQUENCE ATAWFLEDAL AKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 I N 1.198 121.757 120.570 -0.018 0.000 2.395 2 I HA 0.279 4.449 4.170 -0.002 0.000 0.289 2 I C 0.323 176.423 176.117 -0.027 0.000 1.023 2 I CA -0.277 61.010 61.300 -0.022 0.000 1.350 2 I CB 1.584 39.569 38.000 -0.024 0.000 1.409 2 I HN 0.566 nan 8.210 nan 0.000 0.507 3 S N 5.934 121.614 115.700 -0.032 0.000 2.430 3 S HA 0.166 4.635 4.470 -0.002 0.000 0.289 3 S C 0.724 175.298 174.600 -0.043 0.000 1.143 3 S CA -0.754 57.418 58.200 -0.046 0.000 1.067 3 S CB 0.798 63.967 63.200 -0.051 0.000 0.964 3 S HN 0.570 nan 8.310 nan 0.000 0.485 4 L N 6.855 128.049 121.223 -0.049 0.000 2.017 4 L HA 0.134 4.473 4.340 -0.002 0.000 0.208 4 L C 2.403 179.248 176.870 -0.041 0.000 1.073 4 L CA 2.603 57.418 54.840 -0.042 0.000 0.745 4 L CB -1.557 40.474 42.059 -0.047 0.000 0.894 4 L HN 0.819 nan 8.230 nan 0.000 0.432 5 A N -0.650 122.135 122.820 -0.057 0.000 1.940 5 A HA -0.293 4.026 4.320 -0.002 0.000 0.219 5 A C 2.073 179.644 177.584 -0.023 0.000 1.176 5 A CA 1.918 53.929 52.037 -0.044 0.000 0.631 5 A CB -1.075 17.878 19.000 -0.077 0.000 0.814 5 A HN 0.627 nan 8.150 nan 0.000 0.446 6 D N -0.118 120.266 120.400 -0.028 0.000 2.084 6 D HA -0.140 4.499 4.640 -0.002 0.000 0.194 6 D C 1.860 178.155 176.300 -0.008 0.000 0.990 6 D CA 1.516 55.509 54.000 -0.013 0.000 0.826 6 D CB -0.248 40.542 40.800 -0.016 0.000 0.971 6 D HN 0.407 nan 8.370 nan 0.000 0.453 7 L N -0.010 121.205 121.223 -0.013 0.000 2.042 7 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 7 L C 2.795 179.662 176.870 -0.004 0.000 1.076 7 L CA 1.276 56.111 54.840 -0.009 0.000 0.749 7 L CB -0.689 41.362 42.059 -0.014 0.000 0.893 7 L HN 0.233 nan 8.230 nan 0.000 0.432 8 Q N -0.068 119.728 119.800 -0.005 0.000 2.045 8 Q HA -0.254 4.085 4.340 -0.002 0.000 0.206 8 Q C 2.453 178.457 176.000 0.007 0.000 0.991 8 Q CA 1.848 57.651 55.803 0.000 0.000 0.851 8 Q CB -0.131 28.607 28.738 0.001 0.000 0.911 8 Q HN 0.461 nan 8.270 nan 0.000 0.418 9 R N -0.016 120.491 120.500 0.010 0.000 2.091 9 R HA -0.107 4.232 4.340 -0.002 0.000 0.238 9 R C 2.327 178.635 176.300 0.013 0.000 1.136 9 R CA 1.219 57.329 56.100 0.016 0.000 0.959 9 R CB -0.137 30.176 30.300 0.022 0.000 0.856 9 R HN 0.195 nan 8.270 nan 0.000 0.437 10 R N 0.135 120.641 120.500 0.009 0.000 2.115 10 R HA -0.003 4.336 4.340 -0.002 0.000 0.226 10 R C 2.238 178.542 176.300 0.007 0.000 1.100 10 R CA 0.993 57.097 56.100 0.008 0.000 0.980 10 R CB -0.136 30.167 30.300 0.005 0.000 0.875 10 R HN 0.250 nan 8.270 nan 0.000 0.445 11 I N 0.452 121.025 120.570 0.006 0.000 2.439 11 I HA -0.186 3.983 4.170 -0.002 0.000 0.251 11 I C 2.365 178.487 176.117 0.008 0.000 1.139 11 I CA 0.913 62.217 61.300 0.006 0.000 1.438 11 I CB -0.077 37.925 38.000 0.004 0.000 1.085 11 I HN 0.094 nan 8.210 nan 0.000 0.427 12 E N 1.140 121.346 120.200 0.009 0.000 2.072 12 E HA -0.209 4.140 4.350 -0.002 0.000 0.191 12 E C 2.104 178.711 176.600 0.011 0.000 0.985 12 E CA 2.142 58.549 56.400 0.011 0.000 0.801 12 E CB -0.224 29.484 29.700 0.014 0.000 0.750 12 E HN 0.472 nan 8.360 nan 0.000 0.452 13 T N -3.542 111.019 114.554 0.011 0.000 3.085 13 T HA 0.183 4.532 4.350 -0.002 0.000 0.263 13 T C 1.520 176.225 174.700 0.009 0.000 1.127 13 T CA 0.764 62.870 62.100 0.011 0.000 1.103 13 T CB -0.039 68.836 68.868 0.012 0.000 0.921 13 T HN 0.378 nan 8.240 nan 0.000 0.510 14 G N 1.236 110.040 108.800 0.008 0.000 2.157 14 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.239 14 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.239 14 G C 0.512 175.416 174.900 0.007 0.000 0.982 14 G CA 0.512 45.616 45.100 0.007 0.000 0.650 14 G HN 0.618 nan 8.290 nan 0.000 0.527 15 E N -0.949 119.255 120.200 0.007 0.000 2.152 15 E HA 0.169 4.518 4.350 -0.002 0.000 0.192 15 E C 0.884 177.488 176.600 0.005 0.000 0.983 15 E CA 0.710 57.114 56.400 0.006 0.000 0.818 15 E CB 0.028 29.732 29.700 0.007 0.000 0.758 15 E HN 0.567 nan 8.360 nan 0.000 0.467 16 L N 0.740 121.966 121.223 0.005 0.000 2.386 16 L HA 0.313 4.652 4.340 -0.002 0.000 0.271 16 L C -0.750 176.124 176.870 0.005 0.000 0.993 16 L CA -0.664 54.179 54.840 0.004 0.000 0.819 16 L CB 2.020 44.081 42.059 0.003 0.000 1.294 16 L HN 0.033 nan 8.230 nan 0.000 0.414 17 S N 3.466 119.170 115.700 0.006 0.000 2.616 17 S HA 0.600 5.069 4.470 -0.002 0.000 0.277 17 S C -2.155 172.449 174.600 0.008 0.000 1.234 17 S CA -1.044 57.160 58.200 0.007 0.000 1.028 17 S CB 1.349 64.553 63.200 0.008 0.000 0.988 17 S HN 0.601 nan 8.310 nan 0.000 0.522 18 P HA -0.073 nan 4.420 nan 0.000 0.215 18 P C 1.124 178.433 177.300 0.014 0.000 1.153 18 P CA 1.056 64.162 63.100 0.009 0.000 0.853 18 P CB -0.022 31.684 31.700 0.009 0.000 0.788 19 N N -0.453 118.258 118.700 0.018 0.000 2.104 19 N HA -0.151 4.588 4.740 -0.002 0.000 0.190 19 N C 1.705 177.233 175.510 0.030 0.000 1.024 19 N CA 1.721 54.787 53.050 0.027 0.000 0.853 19 N CB -0.997 37.503 38.487 0.021 0.000 1.008 19 N HN 0.066 nan 8.380 nan 0.000 0.424 20 A N 0.875 123.707 122.820 0.020 0.000 1.898 20 A HA 0.066 4.385 4.320 -0.002 0.000 0.216 20 A C 2.380 179.974 177.584 0.017 0.000 1.181 20 A CA 1.834 53.882 52.037 0.019 0.000 0.620 20 A CB -0.776 18.230 19.000 0.011 0.000 0.819 20 A HN 0.318 nan 8.150 nan 0.000 0.442 21 A N -0.021 122.805 122.820 0.009 0.000 1.877 21 A HA -0.067 4.252 4.320 -0.002 0.000 0.216 21 A C 1.979 179.557 177.584 -0.009 0.000 1.186 21 A CA 1.655 53.691 52.037 -0.002 0.000 0.620 21 A CB -0.474 18.523 19.000 -0.006 0.000 0.822 21 A HN 0.390 nan 8.150 nan 0.000 0.443 22 I N -0.036 120.536 120.570 0.003 0.000 2.394 22 I HA -0.189 3.980 4.170 -0.002 0.000 0.251 22 I C 2.840 178.988 176.117 0.051 0.000 1.136 22 I CA 1.280 62.574 61.300 -0.011 0.000 1.425 22 I CB -1.516 36.505 38.000 0.034 0.000 1.079 22 I HN 0.366 nan 8.210 nan 0.000 0.425 23 A N -0.133 122.748 122.820 0.102 0.000 1.969 23 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 23 A C 2.259 179.895 177.584 0.086 0.000 1.169 23 A CA 1.336 53.459 52.037 0.143 0.000 0.635 23 A CB -0.483 18.563 19.000 0.078 0.000 0.810 23 A HN 0.361 nan 8.150 nan 0.000 0.445 24 Q N -0.039 119.779 119.800 0.030 0.000 2.030 24 Q HA -0.127 4.212 4.340 -0.002 0.000 0.204 24 Q C 2.428 178.417 176.000 -0.019 0.000 0.986 24 Q CA 2.235 58.040 55.803 0.004 0.000 0.843 24 Q CB -0.294 28.438 28.738 -0.010 0.000 0.904 24 Q HN 0.608 nan 8.270 nan 0.000 0.420 25 S N -0.644 115.015 115.700 -0.068 0.000 2.368 25 S HA -0.153 4.316 4.470 -0.002 0.000 0.225 25 S C 1.649 176.157 174.600 -0.153 0.000 1.030 25 S CA 0.992 59.111 58.200 -0.135 0.000 0.999 25 S CB -0.395 62.681 63.200 -0.206 0.000 0.844 25 S HN 0.472 nan 8.310 nan 0.000 0.459 26 H N 1.290 120.339 119.070 -0.034 0.000 2.352 26 H HA -0.011 4.544 4.556 -0.002 0.000 0.299 26 H C 2.431 177.746 175.328 -0.022 0.000 1.097 26 H CA 1.437 57.484 56.048 -0.001 0.000 1.311 26 H CB -0.615 29.185 29.762 0.064 0.000 1.377 26 H HN 0.439 nan 8.280 nan 0.000 0.504 27 A N 0.888 123.765 122.820 0.096 0.000 1.930 27 A HA 0.006 4.325 4.320 -0.002 0.000 0.217 27 A C 2.676 180.256 177.584 -0.007 0.000 1.175 27 A CA 1.429 53.489 52.037 0.039 0.000 0.627 27 A CB -0.633 18.383 19.000 0.027 0.000 0.815 27 A HN 0.420 nan 8.150 nan 0.000 0.443 28 A N -0.202 122.600 122.820 -0.031 0.000 1.969 28 A HA 0.003 4.322 4.320 -0.002 0.000 0.218 28 A C 2.075 179.612 177.584 -0.078 0.000 1.169 28 A CA 1.366 53.373 52.037 -0.050 0.000 0.635 28 A CB -0.502 18.467 19.000 -0.051 0.000 0.810 28 A HN 0.493 nan 8.150 nan 0.000 0.445 29 I N -1.106 119.381 120.570 -0.139 0.000 2.233 29 I HA -0.173 3.996 4.170 -0.002 0.000 0.243 29 I C 2.490 178.511 176.117 -0.159 0.000 1.093 29 I CA 1.424 62.579 61.300 -0.241 0.000 1.380 29 I CB -0.272 37.343 38.000 -0.641 0.000 1.067 29 I HN 0.250 nan 8.210 nan 0.000 0.413 30 E N 1.165 121.317 120.200 -0.080 0.000 2.118 30 E HA -0.209 4.140 4.350 -0.002 0.000 0.195 30 E C 2.124 178.705 176.600 -0.032 0.000 0.992 30 E CA 1.525 57.915 56.400 -0.017 0.000 0.804 30 E CB -0.194 29.523 29.700 0.027 0.000 0.741 30 E HN 0.456 nan 8.360 nan 0.000 0.458 31 A N -0.092 122.706 122.820 -0.037 0.000 2.121 31 A HA -0.094 4.225 4.320 -0.002 0.000 0.218 31 A C 1.636 179.192 177.584 -0.047 0.000 1.154 31 A CA 1.196 53.212 52.037 -0.036 0.000 0.679 31 A CB -0.001 18.980 19.000 -0.031 0.000 0.795 31 A HN 0.058 nan 8.150 nan 0.000 0.458 32 R N -1.951 118.513 120.500 -0.059 0.000 2.582 32 R HA 0.089 4.428 4.340 -0.002 0.000 0.285 32 R C 1.396 177.641 176.300 -0.091 0.000 0.940 32 R CA 0.634 56.693 56.100 -0.069 0.000 1.072 32 R CB -0.258 30.005 30.300 -0.062 0.000 1.527 32 R HN 0.467 nan 8.270 nan 0.000 0.538 33 E N 2.575 122.726 120.200 -0.081 0.000 2.118 33 E HA -0.135 4.214 4.350 -0.002 0.000 0.195 33 E C 1.317 177.803 176.600 -0.190 0.000 0.992 33 E CA 1.590 57.943 56.400 -0.078 0.000 0.804 33 E CB 0.063 29.732 29.700 -0.051 0.000 0.741 33 E HN 0.178 nan 8.360 nan 0.000 0.458 34 K N -0.231 120.070 120.400 -0.165 0.000 2.280 34 K HA -0.155 4.164 4.320 -0.002 0.000 0.202 34 K C 1.827 178.192 176.600 -0.392 0.000 1.047 34 K CA 1.510 57.676 56.287 -0.201 0.000 0.942 34 K CB -0.043 32.411 32.500 -0.077 0.000 0.739 34 K HN 0.451 nan 8.250 nan 0.000 0.457 35 E N -0.618 119.379 120.200 -0.338 0.000 2.413 35 E HA 0.003 4.352 4.350 -0.002 0.000 0.203 35 E C 1.525 177.947 176.600 -0.296 0.000 0.957 35 E CA 0.157 56.394 56.400 -0.272 0.000 0.950 35 E CB 0.289 29.930 29.700 -0.100 0.000 0.957 35 E HN -0.073 nan 8.360 nan 0.000 0.497 36 V N 0.596 120.330 119.914 -0.299 0.000 2.949 36 V HA -0.023 4.096 4.120 -0.002 0.000 0.245 36 V C -0.078 176.015 176.094 -0.002 0.000 1.086 36 V CA 0.918 63.158 62.300 -0.099 0.000 1.097 36 V CB -0.938 30.853 31.823 -0.053 0.000 0.762 36 V HN 0.391 nan 8.190 nan 0.000 0.470 37 H N -0.523 118.575 119.070 0.047 0.000 2.748 37 H HA -0.172 4.383 4.556 -0.002 0.000 0.322 37 H C 1.189 176.544 175.328 0.045 0.000 1.208 37 H CA 0.486 56.569 56.048 0.058 0.000 1.151 37 H CB -1.543 28.241 29.762 0.037 0.000 1.505 37 H HN 0.463 nan 8.280 nan 0.000 0.429 38 A N -0.530 122.363 122.820 0.122 0.000 2.132 38 A HA 0.255 4.574 4.320 -0.002 0.000 0.213 38 A C 0.409 177.907 177.584 -0.142 0.000 1.154 38 A CA 0.302 52.323 52.037 -0.027 0.000 0.753 38 A CB 0.381 19.318 19.000 -0.104 0.000 0.826 38 A HN 0.241 nan 8.150 nan 0.000 0.469 39 F N -1.260 118.691 119.950 0.001 0.000 2.420 39 F HA 0.392 4.918 4.527 -0.001 0.000 0.342 39 F C 1.178 177.002 175.800 0.040 0.000 1.113 39 F CA -0.314 57.693 58.000 0.012 0.000 1.059 39 F CB 1.924 40.932 39.000 0.014 0.000 1.128 39 F HN -0.153 nan 8.300 nan 0.000 0.475 40 V N 2.780 122.793 119.914 0.166 0.000 2.649 40 V HA 0.090 4.209 4.120 -0.002 0.000 0.248 40 V C 0.482 176.675 176.094 0.165 0.000 1.054 40 V CA 1.011 63.384 62.300 0.123 0.000 1.073 40 V CB -0.337 31.523 31.823 0.062 0.000 0.699 40 V HN 0.602 nan 8.190 nan 0.000 0.463 41 R N -0.518 120.127 120.500 0.243 0.000 2.518 41 R HA 0.335 4.674 4.340 -0.002 0.000 0.287 41 R C -0.969 175.527 176.300 0.326 0.000 1.135 41 R CA -0.408 55.825 56.100 0.221 0.000 0.967 41 R CB 1.348 31.732 30.300 0.140 0.000 1.212 41 R HN 0.451 nan 8.270 nan 0.000 0.422 42 H N 2.341 121.454 119.070 0.072 0.000 2.556 42 H HA 0.135 4.691 4.556 -0.002 0.000 0.310 42 H C -0.914 174.395 175.328 -0.031 0.000 1.057 42 H CA -0.647 55.338 56.048 -0.105 0.000 1.264 42 H CB 1.255 30.821 29.762 -0.328 0.000 1.404 42 H HN 0.460 nan 8.280 nan 0.000 0.462 43 D N 5.081 125.580 120.400 0.164 0.000 2.453 43 D HA 0.029 4.668 4.640 -0.002 0.000 0.223 43 D C 0.659 176.921 176.300 -0.063 0.000 1.183 43 D CA -0.187 53.826 54.000 0.021 0.000 0.933 43 D CB 0.604 41.458 40.800 0.091 0.000 1.038 43 D HN 0.619 nan 8.370 nan 0.000 0.513 44 K N 0.660 120.798 120.400 -0.436 0.000 2.360 44 K HA -0.093 4.226 4.320 -0.002 0.000 0.201 44 K C 1.395 177.728 176.600 -0.444 0.000 1.046 44 K CA 1.007 56.946 56.287 -0.580 0.000 0.945 44 K CB 0.132 32.294 32.500 -0.563 0.000 0.750 44 K HN 0.340 nan 8.250 nan 0.000 0.464 45 S N -0.422 115.152 115.700 -0.210 0.000 2.557 45 S HA 0.274 4.743 4.470 -0.002 0.000 0.223 45 S C 0.540 175.123 174.600 -0.027 0.000 0.969 45 S CA -0.619 57.497 58.200 -0.140 0.000 0.927 45 S CB 0.383 63.525 63.200 -0.097 0.000 0.806 45 S HN 0.172 nan 8.310 nan 0.000 0.489 46 A N 2.181 125.048 122.820 0.080 0.000 2.520 46 A HA 0.516 4.836 4.320 -0.002 0.000 0.245 46 A C 0.510 178.212 177.584 0.197 0.000 1.072 46 A CA -0.247 51.881 52.037 0.153 0.000 0.761 46 A CB 0.200 19.324 19.000 0.206 0.000 1.004 46 A HN 0.620 nan 8.150 nan 0.000 0.499 47 R N 1.024 121.587 120.500 0.106 0.000 2.919 47 R HA 0.686 5.025 4.340 -0.002 0.000 0.260 47 R C -0.082 176.255 176.300 0.062 0.000 1.067 47 R CA -0.552 55.601 56.100 0.089 0.000 1.003 47 R CB 1.854 32.181 30.300 0.046 0.000 1.192 47 R HN 0.809 nan 8.270 nan 0.000 0.488 48 A N 1.074 123.923 122.820 0.049 0.000 2.322 48 A HA 0.223 4.542 4.320 -0.002 0.000 0.269 48 A C -0.325 177.272 177.584 0.022 0.000 1.094 48 A CA -0.320 51.735 52.037 0.030 0.000 0.807 48 A CB 0.511 19.526 19.000 0.025 0.000 1.047 48 A HN 0.570 nan 8.150 nan 0.000 0.487 49 Q N 0.039 119.849 119.800 0.016 0.000 2.214 49 Q HA 0.487 4.826 4.340 -0.002 0.000 0.251 49 Q C 0.843 176.849 176.000 0.010 0.000 0.936 49 Q CA -0.072 55.738 55.803 0.012 0.000 0.894 49 Q CB 1.674 30.419 28.738 0.011 0.000 1.252 49 Q HN 0.827 nan 8.270 nan 0.000 0.448 50 A N 1.038 123.863 122.820 0.009 0.000 2.169 50 A HA 0.031 4.350 4.320 -0.002 0.000 0.212 50 A C 0.551 178.139 177.584 0.007 0.000 1.153 50 A CA 0.878 52.919 52.037 0.008 0.000 0.756 50 A CB 0.153 19.157 19.000 0.007 0.000 0.813 50 A HN 0.642 nan 8.150 nan 0.000 0.471 51 S N -3.078 112.627 115.700 0.007 0.000 2.638 51 S HA 0.728 5.197 4.470 -0.002 0.000 0.274 51 S C -0.166 174.438 174.600 0.007 0.000 1.157 51 S CA -0.151 58.053 58.200 0.007 0.000 0.826 51 S CB 1.139 64.344 63.200 0.007 0.000 1.139 51 S HN 2.021 nan 8.310 nan 0.000 0.474 52 G N 1.180 109.984 108.800 0.008 0.000 2.650 52 G HA2 0.078 4.037 3.960 -0.002 0.000 0.686 52 G HA3 0.078 4.037 3.960 -0.002 0.000 0.686 52 G C -2.166 172.738 174.900 0.007 0.000 1.205 52 G CA -0.276 44.828 45.100 0.008 0.000 0.781 52 G HN 0.639 nan 8.290 nan 0.000 0.648 53 P HA -0.056 nan 4.420 nan 0.000 0.219 53 P C 1.507 178.808 177.300 0.002 0.000 1.146 53 P CA 1.127 64.231 63.100 0.007 0.000 0.808 53 P CB 0.156 31.862 31.700 0.010 0.000 0.779 54 L N -0.397 120.825 121.223 -0.001 0.000 2.741 54 L HA 0.192 4.532 4.340 -0.002 0.000 0.237 54 L C 1.239 178.107 176.870 -0.002 0.000 1.178 54 L CA -0.615 54.222 54.840 -0.005 0.000 0.973 54 L CB -0.424 41.630 42.059 -0.008 0.000 1.255 54 L HN -0.019 nan 8.230 nan 0.000 0.498 55 R N 0.182 120.682 120.500 0.001 0.000 2.570 55 R HA 0.274 4.613 4.340 -0.002 0.000 0.277 55 R C 0.929 177.229 176.300 0.001 0.000 1.039 55 R CA 0.621 56.723 56.100 0.003 0.000 1.065 55 R CB 0.042 30.346 30.300 0.005 0.000 0.964 55 R HN 0.178 nan 8.270 nan 0.000 0.428 56 G N 2.273 111.074 108.800 0.001 0.000 2.179 56 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.260 56 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.260 56 G C 0.006 174.899 174.900 -0.012 0.000 0.977 56 G CA 0.118 45.217 45.100 -0.002 0.000 0.641 56 G HN 0.555 nan 8.290 nan 0.000 0.533 57 I N 1.632 122.194 120.570 -0.013 0.000 2.312 57 I HA 0.634 4.803 4.170 -0.002 0.000 0.290 57 I C 0.849 176.953 176.117 -0.023 0.000 1.008 57 I CA -1.021 60.267 61.300 -0.019 0.000 1.226 57 I CB 0.676 38.666 38.000 -0.016 0.000 1.371 57 I HN 0.324 nan 8.210 nan 0.000 0.468 58 A N 7.206 130.003 122.820 -0.038 0.000 2.363 58 A HA 0.659 4.978 4.320 -0.002 0.000 0.270 58 A C -0.235 177.341 177.584 -0.013 0.000 1.121 58 A CA -0.323 51.687 52.037 -0.045 0.000 0.800 58 A CB 0.628 19.566 19.000 -0.105 0.000 1.052 58 A HN 0.481 nan 8.150 nan 0.000 0.493 59 V N 1.961 121.881 119.914 0.010 0.000 2.588 59 V HA 0.664 4.783 4.120 -0.002 0.000 0.304 59 V C 0.712 176.837 176.094 0.052 0.000 1.042 59 V CA -0.285 62.030 62.300 0.024 0.000 0.877 59 V CB 1.817 33.650 31.823 0.017 0.000 0.996 59 V HN 1.169 nan 8.190 nan 0.000 0.425 60 G N 4.297 113.118 108.800 0.034 0.000 2.367 60 G HA2 0.680 4.639 3.960 -0.002 0.000 0.314 60 G HA3 0.680 4.639 3.960 -0.002 0.000 0.314 60 G C -0.805 174.072 174.900 -0.038 0.000 1.130 60 G CA -0.438 44.658 45.100 -0.006 0.000 0.864 60 G HN 0.450 nan 8.290 nan 0.000 0.486 61 I N 1.693 122.241 120.570 -0.038 0.000 2.389 61 I HA 0.363 4.532 4.170 -0.002 0.000 0.288 61 I C 0.824 176.912 176.117 -0.049 0.000 0.999 61 I CA -1.208 60.081 61.300 -0.019 0.000 1.129 61 I CB 0.989 38.998 38.000 0.015 0.000 1.288 61 I HN 0.584 nan 8.210 nan 0.000 0.444 62 A N 4.180 126.980 122.820 -0.033 0.000 2.540 62 A HA -0.017 4.302 4.320 -0.002 0.000 0.239 62 A C 0.765 178.336 177.584 -0.022 0.000 1.061 62 A CA 0.078 52.092 52.037 -0.038 0.000 0.758 62 A CB -0.152 18.857 19.000 0.015 0.000 0.991 62 A HN 0.725 nan 8.150 nan 0.000 0.502 63 D N 1.301 121.679 120.400 -0.036 0.000 2.395 63 D HA 0.085 4.724 4.640 -0.002 0.000 0.250 63 D C 0.967 177.248 176.300 -0.030 0.000 1.203 63 D CA 0.701 54.687 54.000 -0.024 0.000 0.872 63 D CB -0.417 40.368 40.800 -0.026 0.000 0.941 63 D HN 0.568 nan 8.370 nan 0.000 0.504 64 I N -3.373 117.186 120.570 -0.018 0.000 4.154 64 I HA 0.314 4.483 4.170 -0.002 0.000 0.334 64 I C 0.097 176.223 176.117 0.015 0.000 1.371 64 I CA -0.290 60.995 61.300 -0.024 0.000 1.110 64 I CB 0.316 38.311 38.000 -0.009 0.000 1.085 64 I HN -0.239 nan 8.210 nan 0.000 0.398 65 I N 2.755 123.340 120.570 0.024 0.000 2.336 65 I HA 0.276 4.445 4.170 -0.002 0.000 0.292 65 I C -0.429 175.711 176.117 0.038 0.000 0.991 65 I CA -0.555 60.766 61.300 0.036 0.000 1.227 65 I CB 0.836 38.856 38.000 0.034 0.000 1.366 65 I HN 0.011 nan 8.210 nan 0.000 0.466 66 D N 5.015 125.444 120.400 0.048 0.000 2.455 66 D HA 0.166 4.805 4.640 -0.002 0.000 0.241 66 D C 0.118 176.432 176.300 0.023 0.000 1.138 66 D CA 0.508 54.536 54.000 0.046 0.000 0.877 66 D CB 0.998 41.833 40.800 0.058 0.000 1.187 66 D HN 0.565 nan 8.370 nan 0.000 0.451 67 T N -2.006 112.553 114.554 0.007 0.000 2.893 67 T HA 0.621 4.970 4.350 -0.002 0.000 0.293 67 T C 0.649 175.330 174.700 -0.031 0.000 1.027 67 T CA -0.952 61.147 62.100 -0.002 0.000 0.988 67 T CB 1.994 70.867 68.868 0.008 0.000 1.043 67 T HN 0.188 nan 8.240 nan 0.000 0.461 68 A N 2.170 124.972 122.820 -0.029 0.000 2.030 68 A HA 0.081 4.400 4.320 -0.002 0.000 0.215 68 A C 1.953 179.504 177.584 -0.054 0.000 1.164 68 A CA 0.659 52.666 52.037 -0.050 0.000 0.697 68 A CB -0.421 18.558 19.000 -0.035 0.000 0.827 68 A HN 0.877 nan 8.150 nan 0.000 0.457 69 N N -1.122 117.559 118.700 -0.032 0.000 2.254 69 N HA 0.174 4.913 4.740 -0.002 0.000 0.190 69 N C 0.120 175.616 175.510 -0.023 0.000 1.107 69 N CA 0.157 53.191 53.050 -0.027 0.000 0.869 69 N CB 0.112 38.593 38.487 -0.010 0.000 0.983 69 N HN 0.415 nan 8.380 nan 0.000 0.487 70 M N -0.046 119.541 119.600 -0.022 0.000 2.550 70 M HA 0.474 4.953 4.480 -0.002 0.000 0.292 70 M C -2.808 173.475 176.300 -0.029 0.000 1.221 70 M CA -2.040 53.255 55.300 -0.009 0.000 0.873 70 M CB 2.940 35.556 32.600 0.027 0.000 1.727 70 M HN -0.312 nan 8.290 nan 0.000 0.459 71 P HA 0.142 nan 4.420 nan 0.000 0.270 71 P C -1.009 176.302 177.300 0.018 0.000 1.223 71 P CA -0.091 62.996 63.100 -0.021 0.000 0.785 71 P CB 0.496 32.206 31.700 0.017 0.000 0.923 72 T N 1.417 116.004 114.554 0.054 0.000 3.009 72 T HA 0.179 4.529 4.350 -0.002 0.000 0.346 72 T C 0.329 175.151 174.700 0.203 0.000 1.092 72 T CA -0.330 61.832 62.100 0.103 0.000 1.080 72 T CB 0.241 69.175 68.868 0.111 0.000 1.037 72 T HN 0.340 nan 8.240 nan 0.000 0.487 73 E N 3.029 123.304 120.200 0.124 0.000 2.479 73 E HA 0.069 4.418 4.350 -0.002 0.000 0.193 73 E C 0.748 177.340 176.600 -0.013 0.000 1.049 73 E CA -0.153 56.330 56.400 0.138 0.000 0.870 73 E CB 0.029 29.789 29.700 0.101 0.000 0.944 73 E HN 0.491 nan 8.360 nan 0.000 0.492 74 M N -1.072 118.452 119.600 -0.126 0.000 2.835 74 M HA -0.245 4.234 4.480 -0.002 0.000 0.177 74 M C 1.096 177.161 176.300 -0.390 0.000 0.640 74 M CA 1.363 56.462 55.300 -0.334 0.000 0.635 74 M CB -2.820 29.388 32.600 -0.653 0.000 2.307 74 M HN 0.456 nan 8.290 nan 0.000 0.400 75 G N 0.310 108.982 108.800 -0.214 0.000 2.179 75 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.257 75 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.257 75 G C 0.064 174.832 174.900 -0.220 0.000 1.010 75 G CA 1.042 46.034 45.100 -0.180 0.000 0.736 75 G HN 1.138 nan 8.290 nan 0.000 0.513 76 S N -0.828 114.727 115.700 -0.242 0.000 2.536 76 S HA 0.562 5.031 4.470 -0.002 0.000 0.287 76 S C 1.268 175.863 174.600 -0.008 0.000 1.101 76 S CA 0.443 58.540 58.200 -0.172 0.000 0.950 76 S CB 1.261 64.222 63.200 -0.397 0.000 1.056 76 S HN 0.558 nan 8.310 nan 0.000 0.481 77 E N 3.758 123.968 120.200 0.017 0.000 2.267 77 E HA -0.139 4.210 4.350 -0.002 0.000 0.197 77 E C 1.382 178.001 176.600 0.031 0.000 0.998 77 E CA 1.183 57.601 56.400 0.031 0.000 0.830 77 E CB -0.416 29.299 29.700 0.024 0.000 0.751 77 E HN 0.776 nan 8.360 nan 0.000 0.491 78 I N 0.015 120.617 120.570 0.053 0.000 2.361 78 I HA -0.243 3.926 4.170 -0.002 0.000 0.251 78 I C 1.077 177.088 176.117 -0.176 0.000 1.133 78 I CA 1.146 62.413 61.300 -0.056 0.000 1.413 78 I CB -0.114 37.926 38.000 0.067 0.000 1.073 78 I HN 0.103 nan 8.210 nan 0.000 0.424 79 Y N 0.394 120.701 120.300 0.013 0.000 2.708 79 Y HA 0.260 4.809 4.550 -0.002 0.000 0.287 79 Y C 0.825 176.798 175.900 0.121 0.000 1.145 79 Y CA -0.823 57.309 58.100 0.054 0.000 1.249 79 Y CB -0.221 38.251 38.460 0.021 0.000 1.152 79 Y HN -0.037 nan 8.280 nan 0.000 0.532 80 R N 0.787 121.374 120.500 0.145 0.000 2.538 80 R HA 0.248 4.587 4.340 -0.002 0.000 0.282 80 R C 1.330 177.723 176.300 0.156 0.000 1.009 80 R CA 1.120 57.294 56.100 0.124 0.000 1.063 80 R CB -0.229 30.112 30.300 0.070 0.000 0.945 80 R HN 0.580 nan 8.270 nan 0.000 0.414 81 G N 3.754 112.640 108.800 0.144 0.000 2.166 81 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.260 81 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.260 81 G C -0.004 175.002 174.900 0.176 0.000 0.986 81 G CA 0.343 45.518 45.100 0.124 0.000 0.683 81 G HN 0.713 nan 8.290 nan 0.000 0.527 82 W N 0.828 122.172 121.300 0.074 0.000 2.253 82 W HA 0.584 5.243 4.660 -0.001 0.000 0.322 82 W C -0.008 176.556 176.519 0.075 0.000 1.342 82 W CA -0.273 57.131 57.345 0.097 0.000 1.218 82 W CB 0.886 30.482 29.460 0.227 0.000 1.205 82 W HN 0.181 nan 8.180 nan 0.000 0.551 83 Q N 8.134 127.338 119.800 -0.993 0.000 2.363 83 Q HA 0.389 4.728 4.340 -0.002 0.000 0.265 83 Q C -2.486 172.869 176.000 -1.075 0.000 1.032 83 Q CA -2.157 53.161 55.803 -0.808 0.000 0.746 83 Q CB 1.498 29.981 28.738 -0.426 0.000 1.237 83 Q HN 0.140 nan 8.270 nan 0.000 0.475 84 P HA 0.115 nan 4.420 nan 0.000 0.269 84 P C -0.157 177.001 177.300 -0.237 0.000 1.209 84 P CA -0.241 62.649 63.100 -0.350 0.000 0.776 84 P CB 0.945 32.600 31.700 -0.075 0.000 0.876 85 R N 1.893 122.316 120.500 -0.128 0.000 2.090 85 R HA -0.004 4.335 4.340 -0.002 0.000 0.228 85 R C 0.416 176.686 176.300 -0.050 0.000 1.110 85 R CA 1.504 57.553 56.100 -0.084 0.000 0.973 85 R CB -0.490 29.790 30.300 -0.033 0.000 0.869 85 R HN 0.611 nan 8.270 nan 0.000 0.440 86 S N -0.841 114.844 115.700 -0.024 0.000 2.677 86 S HA 0.472 4.941 4.470 -0.002 0.000 0.304 86 S C -1.091 173.507 174.600 -0.004 0.000 1.108 86 S CA -1.155 57.039 58.200 -0.010 0.000 0.944 86 S CB 1.890 65.092 63.200 0.004 0.000 1.127 86 S HN 0.056 nan 8.310 nan 0.000 0.511 87 D N 1.319 121.718 120.400 -0.000 0.000 2.256 87 D HA 0.514 5.153 4.640 -0.002 0.000 0.250 87 D C 0.330 176.638 176.300 0.014 0.000 1.093 87 D CA 0.054 54.058 54.000 0.006 0.000 0.882 87 D CB 1.562 42.365 40.800 0.005 0.000 1.185 87 D HN 0.822 nan 8.370 nan 0.000 0.437 88 A N 3.888 126.720 122.820 0.020 0.000 2.445 88 A HA 0.219 4.538 4.320 -0.002 0.000 0.242 88 A C -1.325 176.269 177.584 0.017 0.000 1.075 88 A CA -0.818 51.233 52.037 0.024 0.000 0.777 88 A CB 0.147 19.165 19.000 0.030 0.000 1.013 88 A HN 0.333 nan 8.150 nan 0.000 0.493 89 P HA -0.235 nan 4.420 nan 0.000 0.218 89 P C 1.630 178.935 177.300 0.008 0.000 1.154 89 P CA 2.403 65.509 63.100 0.010 0.000 0.872 89 P CB -0.327 31.378 31.700 0.009 0.000 0.790 90 V N -3.403 116.516 119.914 0.008 0.000 2.392 90 V HA -0.201 3.918 4.120 -0.002 0.000 0.249 90 V C 2.093 178.190 176.094 0.005 0.000 1.059 90 V CA 1.974 64.276 62.300 0.004 0.000 1.051 90 V CB -1.818 30.009 31.823 0.007 0.000 0.658 90 V HN -0.036 nan 8.190 nan 0.000 0.455 91 V N -0.316 119.605 119.914 0.011 0.000 2.453 91 V HA -0.158 3.961 4.120 -0.002 0.000 0.247 91 V C 2.727 178.826 176.094 0.008 0.000 1.048 91 V CA 2.202 64.509 62.300 0.012 0.000 1.049 91 V CB -0.518 31.314 31.823 0.015 0.000 0.672 91 V HN 0.406 nan 8.190 nan 0.000 0.457 92 M N -1.180 118.425 119.600 0.008 0.000 2.229 92 M HA -0.106 4.373 4.480 -0.002 0.000 0.264 92 M C 2.147 178.450 176.300 0.004 0.000 1.063 92 M CA 1.718 57.022 55.300 0.006 0.000 1.114 92 M CB -0.931 31.673 32.600 0.007 0.000 1.387 92 M HN 0.328 nan 8.290 nan 0.000 0.420 93 M N -0.406 119.195 119.600 0.002 0.000 2.117 93 M HA -0.212 4.267 4.480 -0.002 0.000 0.262 93 M C 2.122 178.420 176.300 -0.004 0.000 1.065 93 M CA 1.465 56.765 55.300 -0.001 0.000 1.114 93 M CB -0.462 32.134 32.600 -0.007 0.000 1.361 93 M HN 0.200 nan 8.290 nan 0.000 0.408 94 L N -0.233 120.987 121.223 -0.004 0.000 2.005 94 L HA -0.200 4.139 4.340 -0.002 0.000 0.207 94 L C 2.528 179.398 176.870 0.001 0.000 1.072 94 L CA 1.295 56.132 54.840 -0.004 0.000 0.744 94 L CB -0.649 41.410 42.059 -0.001 0.000 0.895 94 L HN 0.231 nan 8.230 nan 0.000 0.433 95 K N 0.133 120.535 120.400 0.005 0.000 2.032 95 K HA -0.186 4.133 4.320 -0.002 0.000 0.209 95 K C 2.192 178.796 176.600 0.006 0.000 1.048 95 K CA 1.391 57.682 56.287 0.007 0.000 0.927 95 K CB -0.254 32.251 32.500 0.008 0.000 0.712 95 K HN 0.277 nan 8.250 nan 0.000 0.441 96 R N 0.283 120.786 120.500 0.005 0.000 2.193 96 R HA -0.068 4.271 4.340 -0.002 0.000 0.229 96 R C 1.952 178.255 176.300 0.005 0.000 1.110 96 R CA 0.988 57.091 56.100 0.005 0.000 0.988 96 R CB -0.142 30.162 30.300 0.006 0.000 0.871 96 R HN 0.174 nan 8.270 nan 0.000 0.458 97 A N -0.310 122.512 122.820 0.003 0.000 2.251 97 A HA 0.258 4.577 4.320 -0.002 0.000 0.209 97 A C 1.353 178.938 177.584 0.003 0.000 1.187 97 A CA 0.714 52.753 52.037 0.003 0.000 0.823 97 A CB 0.215 19.214 19.000 -0.002 0.000 0.846 97 A HN 0.412 nan 8.150 nan 0.000 0.486 98 G N -2.024 106.779 108.800 0.004 0.000 2.176 98 G HA2 0.122 4.081 3.960 -0.002 0.000 0.232 98 G HA3 0.122 4.081 3.960 -0.002 0.000 0.232 98 G C 0.496 175.399 174.900 0.005 0.000 0.986 98 G CA 0.211 45.315 45.100 0.005 0.000 0.643 98 G HN 1.480 nan 8.290 nan 0.000 0.522 99 A N -0.240 122.582 122.820 0.003 0.000 2.346 99 A HA 0.703 5.022 4.320 -0.002 0.000 0.252 99 A C 0.598 178.187 177.584 0.008 0.000 1.089 99 A CA 1.181 53.220 52.037 0.002 0.000 0.797 99 A CB 0.447 19.447 19.000 -0.000 0.000 1.047 99 A HN 0.793 nan 8.150 nan 0.000 0.494 100 T N 2.303 116.862 114.554 0.008 0.000 2.786 100 T HA 0.406 4.755 4.350 -0.002 0.000 0.283 100 T C -0.142 174.572 174.700 0.023 0.000 0.992 100 T CA -0.227 61.883 62.100 0.017 0.000 0.954 100 T CB 0.485 69.360 68.868 0.013 0.000 0.934 100 T HN 0.371 nan 8.240 nan 0.000 0.440 101 I N 4.567 125.159 120.570 0.037 0.000 2.329 101 I HA 0.196 4.365 4.170 -0.002 0.000 0.295 101 I C 1.254 177.419 176.117 0.080 0.000 1.109 101 I CA -0.095 61.236 61.300 0.053 0.000 1.297 101 I CB -0.028 38.001 38.000 0.048 0.000 1.433 101 I HN 0.749 nan 8.210 nan 0.000 0.509 102 I N 4.684 125.308 120.570 0.090 0.000 3.428 102 I HA 0.184 4.353 4.170 -0.002 0.000 0.286 102 I C 0.891 177.147 176.117 0.231 0.000 1.287 102 I CA 0.382 61.752 61.300 0.117 0.000 1.396 102 I CB 0.314 38.303 38.000 -0.019 0.000 1.062 102 I HN 0.750 nan 8.210 nan 0.000 0.471 103 G N 0.300 109.264 108.800 0.273 0.000 2.336 103 G HA2 0.118 4.077 3.960 -0.002 0.000 0.300 103 G HA3 0.118 4.077 3.960 -0.002 0.000 0.300 103 G C -1.792 173.278 174.900 0.283 0.000 1.375 103 G CA -0.889 44.429 45.100 0.364 0.000 0.885 103 G HN -0.169 nan 8.290 nan 0.000 0.599 104 K N 1.241 121.782 120.400 0.236 0.000 2.185 104 K HA 0.653 4.972 4.320 -0.002 0.000 0.269 104 K C 0.354 176.918 176.600 -0.061 0.000 0.987 104 K CA -0.461 55.866 56.287 0.067 0.000 0.865 104 K CB 1.409 33.948 32.500 0.065 0.000 1.090 104 K HN 0.902 nan 8.250 nan 0.000 0.450 105 T N -1.670 112.746 114.554 -0.230 0.000 2.907 105 T HA 0.273 4.622 4.350 -0.002 0.000 0.284 105 T C 0.495 175.080 174.700 -0.192 0.000 1.004 105 T CA -0.805 61.064 62.100 -0.385 0.000 1.063 105 T CB 0.757 69.322 68.868 -0.505 0.000 0.992 105 T HN 0.558 nan 8.240 nan 0.000 0.483 106 T N 0.213 114.669 114.554 -0.163 0.000 2.937 106 T HA 0.375 4.724 4.350 -0.002 0.000 0.316 106 T C 0.229 174.880 174.700 -0.083 0.000 1.079 106 T CA -0.419 61.629 62.100 -0.087 0.000 1.131 106 T CB 0.481 69.317 68.868 -0.053 0.000 1.000 106 T HN 0.977 nan 8.240 nan 0.000 0.549 107 T N 1.217 115.736 114.554 -0.059 0.000 2.900 107 T HA 0.582 4.931 4.350 -0.002 0.000 0.303 107 T C -0.023 174.652 174.700 -0.042 0.000 1.142 107 T CA -0.427 61.648 62.100 -0.042 0.000 1.007 107 T CB 1.417 70.260 68.868 -0.042 0.000 1.156 107 T HN 1.115 nan 8.240 nan 0.000 0.490 108 T N 1.770 116.315 114.554 -0.015 0.000 2.926 108 T HA 0.558 4.907 4.350 -0.002 0.000 0.307 108 T C 0.780 175.443 174.700 -0.062 0.000 1.059 108 T CA -0.350 61.742 62.100 -0.014 0.000 1.122 108 T CB 0.327 69.213 68.868 0.029 0.000 0.972 108 T HN 1.019 nan 8.240 nan 0.000 0.545 109 A N 2.513 125.283 122.820 -0.083 0.000 2.563 109 A HA 0.343 4.662 4.320 -0.002 0.000 0.256 109 A C 0.626 178.137 177.584 -0.123 0.000 1.056 109 A CA -0.326 51.596 52.037 -0.191 0.000 0.775 109 A CB -1.483 17.471 19.000 -0.077 0.000 0.973 109 A HN 1.099 nan 8.150 nan 0.000 0.516 110 F N 0.282 120.164 119.950 -0.114 0.000 3.100 110 F HA -0.274 4.252 4.527 -0.001 0.000 0.284 110 F C 1.371 177.042 175.800 -0.214 0.000 0.875 110 F CA 1.363 59.248 58.000 -0.192 0.000 1.039 110 F CB -1.981 36.847 39.000 -0.285 0.000 1.111 110 F HN 1.908 nan 8.300 nan 0.000 0.575 111 A N -1.049 121.774 122.820 0.005 0.000 2.869 111 A HA -0.122 4.197 4.320 -0.002 0.000 0.280 111 A C 1.000 178.673 177.584 0.148 0.000 1.458 111 A CA 1.224 53.316 52.037 0.091 0.000 0.776 111 A CB -1.697 17.409 19.000 0.176 0.000 1.028 111 A HN 0.919 nan 8.150 nan 0.000 0.547 112 S N -1.480 114.253 115.700 0.054 0.000 2.869 112 S HA 0.610 5.079 4.470 -0.002 0.000 0.237 112 S C 1.511 176.185 174.600 0.123 0.000 1.077 112 S CA 0.142 58.416 58.200 0.124 0.000 1.140 112 S CB 0.517 63.701 63.200 -0.027 0.000 1.187 112 S HN 0.554 nan 8.310 nan 0.000 0.571 113 R N 0.547 121.110 120.500 0.105 0.000 2.173 113 R HA 0.194 4.533 4.340 -0.002 0.000 0.208 113 R C -0.323 176.018 176.300 0.067 0.000 1.035 113 R CA 0.349 56.503 56.100 0.090 0.000 1.004 113 R CB -0.282 30.069 30.300 0.085 0.000 0.917 113 R HN 0.561 nan 8.270 nan 0.000 0.462 114 D N 3.531 123.962 120.400 0.051 0.000 2.389 114 D HA 0.050 4.689 4.640 -0.002 0.000 0.263 114 D C -2.240 174.079 176.300 0.031 0.000 1.255 114 D CA -0.706 53.316 54.000 0.037 0.000 0.914 114 D CB 0.813 41.631 40.800 0.029 0.000 1.116 114 D HN -0.041 nan 8.370 nan 0.000 0.502 115 P HA -0.049 nan 4.420 nan 0.000 0.266 115 P C 0.339 177.647 177.300 0.014 0.000 1.193 115 P CA 0.104 63.222 63.100 0.031 0.000 0.770 115 P CB 0.604 32.321 31.700 0.030 0.000 0.836 116 T N -1.283 113.279 114.554 0.013 0.000 2.880 116 T HA 0.579 4.928 4.350 -0.002 0.000 0.279 116 T C 0.942 175.639 174.700 -0.004 0.000 0.990 116 T CA -0.301 61.798 62.100 -0.001 0.000 0.938 116 T CB 0.849 69.715 68.868 -0.003 0.000 1.206 116 T HN 0.228 nan 8.240 nan 0.000 0.573 117 A N -0.040 122.769 122.820 -0.019 0.000 2.275 117 A HA 0.361 4.680 4.320 -0.002 0.000 0.212 117 A C 1.125 178.704 177.584 -0.007 0.000 1.201 117 A CA -0.327 51.682 52.037 -0.047 0.000 0.843 117 A CB -0.850 18.079 19.000 -0.118 0.000 0.873 117 A HN 0.807 nan 8.150 nan 0.000 0.492 118 T N 1.342 115.919 114.554 0.038 0.000 2.940 118 T HA 0.411 4.760 4.350 -0.002 0.000 0.309 118 T C 0.002 174.754 174.700 0.086 0.000 1.056 118 T CA 0.576 62.727 62.100 0.085 0.000 1.137 118 T CB 0.435 69.326 68.868 0.037 0.000 0.976 118 T HN 0.255 nan 8.240 nan 0.000 0.547 119 L N 2.556 123.849 121.223 0.117 0.000 2.322 119 L HA 0.482 4.821 4.340 -0.002 0.000 0.269 119 L C 0.733 177.650 176.870 0.078 0.000 1.012 119 L CA -1.254 53.645 54.840 0.098 0.000 0.815 119 L CB 1.025 43.155 42.059 0.119 0.000 1.295 119 L HN 0.516 nan 8.230 nan 0.000 0.438 120 N N 1.749 120.505 118.700 0.093 0.000 2.475 120 N HA 0.085 4.825 4.740 -0.002 0.000 0.267 120 N C -1.961 173.582 175.510 0.054 0.000 1.169 120 N CA -1.243 51.866 53.050 0.099 0.000 0.947 120 N CB 1.719 40.290 38.487 0.139 0.000 1.061 120 N HN 0.289 nan 8.380 nan 0.000 0.466 121 P HA -0.103 nan 4.420 nan 0.000 0.219 121 P C 0.626 177.797 177.300 -0.214 0.000 1.146 121 P CA 1.286 64.305 63.100 -0.136 0.000 0.808 121 P CB 0.138 31.704 31.700 -0.223 0.000 0.779 122 H N -2.826 116.250 119.070 0.010 0.000 2.544 122 H HA 0.179 4.734 4.556 -0.002 0.000 0.269 122 H C 0.495 175.820 175.328 -0.005 0.000 0.970 122 H CA 0.794 56.839 56.048 -0.005 0.000 1.219 122 H CB 0.251 30.002 29.762 -0.019 0.000 1.421 122 H HN 0.136 nan 8.280 nan 0.000 0.555 123 N N 0.457 119.222 118.700 0.108 0.000 3.261 123 N HA -0.076 4.663 4.740 -0.002 0.000 0.227 123 N C 0.536 176.129 175.510 0.138 0.000 1.338 123 N CA 0.274 53.390 53.050 0.109 0.000 0.833 123 N CB 0.673 39.218 38.487 0.096 0.000 1.606 123 N HN 0.096 nan 8.380 nan 0.000 0.649 124 T N -1.108 113.502 114.554 0.093 0.000 3.026 124 T HA -0.052 4.297 4.350 -0.002 0.000 0.271 124 T C 1.562 176.312 174.700 0.082 0.000 1.149 124 T CA 1.366 63.517 62.100 0.084 0.000 1.088 124 T CB -0.185 68.722 68.868 0.065 0.000 0.857 124 T HN 0.431 nan 8.240 nan 0.000 0.551 125 G N -0.419 108.445 108.800 0.107 0.000 2.880 125 G HA2 0.150 4.109 3.960 -0.002 0.000 0.209 125 G HA3 0.150 4.109 3.960 -0.002 0.000 0.209 125 G C 0.431 175.252 174.900 -0.132 0.000 1.157 125 G CA -0.301 44.806 45.100 0.012 0.000 0.779 125 G HN 0.582 nan 8.290 nan 0.000 0.539 126 H N -0.535 118.534 119.070 -0.002 0.000 2.710 126 H HA 0.420 4.975 4.556 -0.002 0.000 0.361 126 H C -0.507 174.814 175.328 -0.012 0.000 1.175 126 H CA -0.606 55.427 56.048 -0.026 0.000 1.206 126 H CB 1.910 31.638 29.762 -0.055 0.000 1.750 126 H HN 0.093 nan 8.280 nan 0.000 0.553 127 S N 1.620 117.368 115.700 0.079 0.000 2.580 127 S HA 0.073 4.542 4.470 -0.002 0.000 0.274 127 S C -1.584 173.095 174.600 0.133 0.000 1.329 127 S CA -1.218 57.031 58.200 0.081 0.000 1.036 127 S CB 0.643 63.888 63.200 0.075 0.000 0.919 127 S HN 0.520 nan 8.310 nan 0.000 0.515 128 P HA 0.263 nan 4.420 nan 0.000 0.251 128 P C 0.712 178.203 177.300 0.318 0.000 1.223 128 P CA 0.575 63.795 63.100 0.200 0.000 0.796 128 P CB -0.370 31.388 31.700 0.097 0.000 1.068 129 G N -0.877 108.151 108.800 0.381 0.000 2.710 129 G HA2 0.237 4.196 3.960 -0.002 0.000 0.668 129 G HA3 0.237 4.196 3.960 -0.002 0.000 0.668 129 G C -0.456 174.546 174.900 0.171 0.000 1.320 129 G CA -0.674 44.647 45.100 0.368 0.000 0.860 129 G HN 0.536 nan 8.290 nan 0.000 0.538 130 G N -2.121 106.754 108.800 0.125 0.000 2.708 130 G HA2 0.803 4.762 3.960 -0.002 0.000 0.289 130 G HA3 0.803 4.762 3.960 -0.002 0.000 0.289 130 G C 0.909 175.875 174.900 0.111 0.000 1.416 130 G CA 0.827 45.991 45.100 0.106 0.000 0.829 130 G HN 2.033 nan 8.290 nan 0.000 0.480 131 S N -1.267 114.507 115.700 0.123 0.000 2.458 131 S HA 0.058 4.527 4.470 -0.002 0.000 0.223 131 S C 1.255 175.901 174.600 0.078 0.000 1.019 131 S CA 0.881 59.144 58.200 0.104 0.000 0.937 131 S CB 0.124 63.397 63.200 0.122 0.000 0.788 131 S HN 0.361 nan 8.310 nan 0.000 0.511 132 S N 2.765 118.528 115.700 0.106 0.000 4.069 132 S HA 0.303 4.772 4.470 -0.002 0.000 0.192 132 S C 1.053 175.612 174.600 -0.068 0.000 1.441 132 S CA -0.324 57.905 58.200 0.048 0.000 0.994 132 S CB -0.216 63.087 63.200 0.171 0.000 1.456 132 S HN 0.502 nan 8.310 nan 0.000 0.458 133 S N 2.384 118.057 115.700 -0.046 0.000 2.359 133 S HA -0.150 4.319 4.470 -0.002 0.000 0.223 133 S C 2.354 176.858 174.600 -0.160 0.000 1.039 133 S CA 1.500 59.663 58.200 -0.062 0.000 1.042 133 S CB -0.736 62.458 63.200 -0.009 0.000 0.915 133 S HN 0.755 nan 8.310 nan 0.000 0.439 134 G N 1.262 109.951 108.800 -0.184 0.000 2.446 134 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.217 134 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.217 134 G C 1.591 176.250 174.900 -0.402 0.000 1.168 134 G CA 1.243 46.182 45.100 -0.268 0.000 0.771 134 G HN 0.527 nan 8.290 nan 0.000 0.551 135 S N 0.972 116.387 115.700 -0.475 0.000 2.370 135 S HA -0.033 4.436 4.470 -0.002 0.000 0.226 135 S C 2.768 176.846 174.600 -0.870 0.000 1.033 135 S CA 1.294 59.118 58.200 -0.626 0.000 1.011 135 S CB -0.371 62.473 63.200 -0.594 0.000 0.852 135 S HN 0.615 nan 8.310 nan 0.000 0.457 136 A N 1.609 123.797 122.820 -1.053 0.000 1.855 136 A HA 0.168 4.488 4.320 -0.002 0.000 0.215 136 A C 2.388 179.796 177.584 -0.293 0.000 1.191 136 A CA 1.647 53.225 52.037 -0.766 0.000 0.613 136 A CB -1.212 17.546 19.000 -0.404 0.000 0.829 136 A HN 0.507 nan 8.150 nan 0.000 0.442 137 A N -0.040 122.648 122.820 -0.219 0.000 1.883 137 A HA 0.110 4.429 4.320 -0.002 0.000 0.217 137 A C 2.527 180.042 177.584 -0.116 0.000 1.186 137 A CA 2.336 54.306 52.037 -0.112 0.000 0.624 137 A CB -1.122 17.831 19.000 -0.078 0.000 0.822 137 A HN 1.101 nan 8.150 nan 0.000 0.444 138 A N -0.695 122.025 122.820 -0.168 0.000 1.883 138 A HA -0.040 4.279 4.320 -0.002 0.000 0.217 138 A C 2.256 179.801 177.584 -0.066 0.000 1.186 138 A CA 1.968 53.949 52.037 -0.095 0.000 0.624 138 A CB -0.960 17.936 19.000 -0.174 0.000 0.822 138 A HN 0.423 nan 8.150 nan 0.000 0.444 139 V N -0.247 119.607 119.914 -0.100 0.000 2.379 139 V HA -0.123 3.996 4.120 -0.002 0.000 0.245 139 V C 2.805 178.887 176.094 -0.020 0.000 1.044 139 V CA 1.820 64.097 62.300 -0.039 0.000 1.036 139 V CB -1.356 30.466 31.823 -0.002 0.000 0.664 139 V HN 0.619 nan 8.190 nan 0.000 0.453 140 G N -0.303 108.482 108.800 -0.024 0.000 2.432 140 G HA2 -0.163 3.797 3.960 -0.002 0.000 0.219 140 G HA3 -0.163 3.797 3.960 -0.002 0.000 0.219 140 G C 1.459 176.310 174.900 -0.083 0.000 1.135 140 G CA 0.870 45.968 45.100 -0.003 0.000 0.767 140 G HN 0.626 nan 8.290 nan 0.000 0.550 141 A N -0.203 122.564 122.820 -0.088 0.000 2.278 141 A HA 0.483 4.802 4.320 -0.002 0.000 0.212 141 A C 1.914 179.458 177.584 -0.066 0.000 1.213 141 A CA 1.142 53.118 52.037 -0.101 0.000 0.840 141 A CB -0.516 18.436 19.000 -0.081 0.000 0.866 141 A HN 1.559 nan 8.150 nan 0.000 0.489 142 G N -0.842 107.930 108.800 -0.047 0.000 2.198 142 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.260 142 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.260 142 G C 0.741 175.622 174.900 -0.032 0.000 1.025 142 G CA 0.771 45.851 45.100 -0.034 0.000 0.769 142 G HN 0.410 nan 8.290 nan 0.000 0.507 143 M N -0.679 118.907 119.600 -0.023 0.000 2.216 143 M HA 0.281 4.760 4.480 -0.002 0.000 0.264 143 M C 1.539 177.824 176.300 -0.025 0.000 1.080 143 M CA 1.590 56.878 55.300 -0.020 0.000 1.153 143 M CB 0.029 32.651 32.600 0.037 0.000 1.356 143 M HN 0.569 nan 8.290 nan 0.000 0.432 144 I N -3.305 117.264 120.570 -0.002 0.000 2.828 144 I HA 0.377 4.546 4.170 -0.002 0.000 0.302 144 I C -2.340 173.771 176.117 -0.010 0.000 1.101 144 I CA -2.231 59.065 61.300 -0.007 0.000 1.031 144 I CB 2.005 40.026 38.000 0.034 0.000 1.231 144 I HN -0.190 nan 8.210 nan 0.000 0.427 145 P HA 0.098 nan 4.420 nan 0.000 0.231 145 P C -0.148 177.148 177.300 -0.005 0.000 1.168 145 P CA 0.686 63.777 63.100 -0.016 0.000 0.779 145 P CB 0.684 32.370 31.700 -0.024 0.000 0.844 146 L N -1.127 120.098 121.223 0.005 0.000 2.582 146 L HA 0.741 5.080 4.340 -0.002 0.000 0.257 146 L C -2.048 174.843 176.870 0.035 0.000 0.974 146 L CA -0.917 53.936 54.840 0.022 0.000 0.851 146 L CB 2.160 44.220 42.059 0.001 0.000 1.424 146 L HN -0.094 nan 8.230 nan 0.000 0.412 147 A N 3.836 126.706 122.820 0.082 0.000 2.547 147 A HA 0.737 5.057 4.320 -0.002 0.000 0.297 147 A C -1.976 175.723 177.584 0.190 0.000 1.056 147 A CA -0.519 51.566 52.037 0.080 0.000 0.688 147 A CB 1.271 20.257 19.000 -0.023 0.000 1.282 147 A HN 0.652 nan 8.150 nan 0.000 0.400 148 L N 1.806 123.100 121.223 0.120 0.000 2.325 148 L HA 0.738 5.077 4.340 -0.002 0.000 0.279 148 L C 0.835 177.822 176.870 0.195 0.000 1.054 148 L CA -0.291 54.630 54.840 0.134 0.000 0.804 148 L CB 1.731 43.827 42.059 0.061 0.000 1.200 148 L HN 0.934 nan 8.230 nan 0.000 0.436 149 G N 0.567 109.515 108.800 0.246 0.000 2.798 149 G HA2 0.738 4.697 3.960 -0.002 0.000 0.286 149 G HA3 0.738 4.697 3.960 -0.002 0.000 0.286 149 G C -0.958 174.040 174.900 0.163 0.000 1.389 149 G CA -0.206 45.070 45.100 0.294 0.000 0.894 149 G HN 0.567 nan 8.290 nan 0.000 0.488 150 T N -2.434 112.215 114.554 0.159 0.000 2.838 150 T HA 0.778 5.127 4.350 -0.002 0.000 0.292 150 T C -1.206 173.579 174.700 0.142 0.000 1.113 150 T CA -0.560 61.618 62.100 0.130 0.000 1.008 150 T CB 2.278 71.223 68.868 0.128 0.000 1.259 150 T HN 1.117 nan 8.240 nan 0.000 0.520 151 Q N -0.404 119.484 119.800 0.147 0.000 2.479 151 Q HA 0.562 4.901 4.340 -0.002 0.000 0.276 151 Q C -1.349 174.746 176.000 0.158 0.000 0.989 151 Q CA -0.929 54.964 55.803 0.149 0.000 0.864 151 Q CB 1.397 30.211 28.738 0.126 0.000 1.444 151 Q HN 0.752 nan 8.270 nan 0.000 0.388 152 T N 0.214 114.856 114.554 0.147 0.000 3.536 152 T HA 0.205 4.554 4.350 -0.002 0.000 0.242 152 T C 1.199 175.954 174.700 0.091 0.000 0.980 152 T CA 0.725 62.873 62.100 0.079 0.000 1.132 152 T CB -0.490 68.391 68.868 0.022 0.000 1.185 152 T HN 0.700 nan 8.240 nan 0.000 0.374 153 G N 0.675 109.527 108.800 0.086 0.000 2.511 153 G HA2 0.413 4.372 3.960 -0.002 0.000 0.217 153 G HA3 0.413 4.372 3.960 -0.002 0.000 0.217 153 G C 0.804 175.689 174.900 -0.026 0.000 1.133 153 G CA 1.022 46.173 45.100 0.084 0.000 0.792 153 G HN 0.688 nan 8.290 nan 0.000 0.539 154 G N -1.219 107.611 108.800 0.051 0.000 3.377 154 G HA2 0.523 4.482 3.960 -0.002 0.000 0.182 154 G HA3 0.523 4.482 3.960 -0.002 0.000 0.182 154 G C -0.819 174.137 174.900 0.094 0.000 1.166 154 G CA 0.598 45.729 45.100 0.051 0.000 0.771 154 G HN 0.570 nan 8.290 nan 0.000 0.701 155 S N -1.914 113.844 115.700 0.096 0.000 2.552 155 S HA 0.327 4.796 4.470 -0.002 0.000 0.272 155 S C 0.913 175.547 174.600 0.057 0.000 1.150 155 S CA 0.212 58.466 58.200 0.090 0.000 0.849 155 S CB 1.316 64.586 63.200 0.116 0.000 1.113 155 S HN 1.420 nan 8.310 nan 0.000 0.458 156 V N 2.165 122.080 119.914 0.002 0.000 2.867 156 V HA 0.038 4.157 4.120 -0.002 0.000 0.260 156 V C 1.897 177.934 176.094 -0.095 0.000 1.099 156 V CA 1.373 63.632 62.300 -0.068 0.000 1.122 156 V CB -1.092 30.445 31.823 -0.477 0.000 0.708 156 V HN 0.740 nan 8.190 nan 0.000 0.490 157 I N 0.464 120.993 120.570 -0.069 0.000 2.335 157 I HA -0.148 4.022 4.170 -0.002 0.000 0.251 157 I C 2.745 178.844 176.117 -0.030 0.000 1.129 157 I CA 1.680 62.952 61.300 -0.046 0.000 1.402 157 I CB -0.690 37.305 38.000 -0.009 0.000 1.069 157 I HN 0.292 nan 8.210 nan 0.000 0.424 158 R N 0.699 121.167 120.500 -0.054 0.000 2.057 158 R HA -0.070 4.269 4.340 -0.002 0.000 0.229 158 R C -0.514 175.566 176.300 -0.367 0.000 1.136 158 R CA 1.418 57.378 56.100 -0.234 0.000 0.952 158 R CB -1.158 28.993 30.300 -0.248 0.000 0.848 158 R HN 0.242 nan 8.270 nan 0.000 0.430 159 P HA -0.093 nan 4.420 nan 0.000 0.220 159 P C 0.787 178.188 177.300 0.168 0.000 1.148 159 P CA 1.661 64.774 63.100 0.021 0.000 0.803 159 P CB 0.032 31.819 31.700 0.145 0.000 0.782 160 A N 0.928 123.904 122.820 0.260 0.000 1.877 160 A HA -0.047 4.272 4.320 -0.002 0.000 0.216 160 A C 2.543 180.217 177.584 0.150 0.000 1.186 160 A CA 2.175 54.380 52.037 0.281 0.000 0.620 160 A CB -1.561 17.552 19.000 0.188 0.000 0.822 160 A HN 0.223 nan 8.150 nan 0.000 0.443 161 A N -1.262 121.601 122.820 0.071 0.000 1.902 161 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 161 A C 2.147 179.843 177.584 0.185 0.000 1.181 161 A CA 1.463 53.548 52.037 0.079 0.000 0.623 161 A CB -0.929 18.093 19.000 0.035 0.000 0.818 161 A HN 0.687 nan 8.150 nan 0.000 0.443 162 Y N -0.993 119.351 120.300 0.073 0.000 2.165 162 Y HA -0.288 4.261 4.550 -0.001 0.000 0.286 162 Y C 2.458 178.401 175.900 0.072 0.000 1.155 162 Y CA 0.867 59.003 58.100 0.059 0.000 1.164 162 Y CB -0.243 38.268 38.460 0.084 0.000 0.978 162 Y HN 0.375 nan 8.280 nan 0.000 0.513 163 C N -0.355 119.117 119.300 0.287 0.000 2.697 163 C HA 0.295 4.754 4.460 -0.002 0.000 0.267 163 C C 1.633 176.802 174.990 0.298 0.000 1.278 163 C CA 0.566 59.761 59.018 0.295 0.000 1.708 163 C CB -0.791 27.064 27.740 0.190 0.000 1.860 163 C HN 0.804 nan 8.230 nan 0.000 0.589 164 G N 2.381 111.270 108.800 0.149 0.000 2.246 164 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.273 164 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.273 164 G C 0.108 175.082 174.900 0.124 0.000 1.055 164 G CA 0.731 45.882 45.100 0.086 0.000 0.851 164 G HN 0.695 nan 8.290 nan 0.000 0.500 165 T N -2.953 111.681 114.554 0.133 0.000 2.940 165 T HA 0.900 5.249 4.350 -0.002 0.000 0.288 165 T C 0.413 175.164 174.700 0.085 0.000 1.045 165 T CA 0.327 62.498 62.100 0.118 0.000 1.018 165 T CB 2.266 71.236 68.868 0.169 0.000 1.151 165 T HN 1.724 nan 8.240 nan 0.000 0.529 166 A N 0.469 123.317 122.820 0.047 0.000 2.286 166 A HA 0.905 5.224 4.320 -0.002 0.000 0.286 166 A C 0.222 177.793 177.584 -0.022 0.000 1.097 166 A CA -0.323 51.711 52.037 -0.006 0.000 0.821 166 A CB 0.075 19.046 19.000 -0.048 0.000 1.076 166 A HN 1.850 nan 8.150 nan 0.000 0.490 167 A N 0.423 123.181 122.820 -0.103 0.000 2.608 167 A HA 0.674 4.993 4.320 -0.002 0.000 0.292 167 A C -1.212 176.244 177.584 -0.213 0.000 1.066 167 A CA -0.198 51.691 52.037 -0.247 0.000 0.676 167 A CB 0.748 19.473 19.000 -0.458 0.000 1.277 167 A HN 1.723 nan 8.150 nan 0.000 0.413 168 I N 0.597 121.019 120.570 -0.247 0.000 2.656 168 I HA 0.538 4.707 4.170 -0.002 0.000 0.292 168 I C -0.971 175.051 176.117 -0.158 0.000 1.144 168 I CA -0.540 60.663 61.300 -0.162 0.000 1.038 168 I CB 1.833 39.764 38.000 -0.116 0.000 1.244 168 I HN 0.697 nan 8.210 nan 0.000 0.420 169 K N 8.946 129.293 120.400 -0.090 0.000 2.347 169 K HA 0.550 4.869 4.320 -0.002 0.000 0.262 169 K C -2.706 173.896 176.600 0.003 0.000 1.052 169 K CA -1.669 54.597 56.287 -0.034 0.000 0.946 169 K CB 1.297 33.810 32.500 0.021 0.000 1.220 169 K HN 0.272 nan 8.250 nan 0.000 0.450 170 P HA -0.020 nan 4.420 nan 0.000 0.272 170 P C -0.626 176.688 177.300 0.024 0.000 1.248 170 P CA -0.240 62.863 63.100 0.005 0.000 0.799 170 P CB 0.490 32.184 31.700 -0.010 0.000 0.997 171 S N -0.038 115.625 115.700 -0.061 0.000 2.549 171 S HA 0.049 4.518 4.470 -0.002 0.000 0.286 171 S C 0.138 174.782 174.600 0.074 0.000 1.314 171 S CA -0.162 57.929 58.200 -0.181 0.000 1.062 171 S CB -0.603 62.157 63.200 -0.734 0.000 0.865 171 S HN 0.279 nan 8.310 nan 0.000 0.498 172 F N 3.730 123.799 119.950 0.199 0.000 2.623 172 F HA -0.034 4.492 4.527 -0.002 0.000 0.381 172 F C 1.590 177.530 175.800 0.234 0.000 1.081 172 F CA 0.750 58.908 58.000 0.264 0.000 1.293 172 F CB -0.046 39.171 39.000 0.361 0.000 1.006 172 F HN 0.800 nan 8.300 nan 0.000 0.578 173 R N 2.548 122.747 120.500 -0.501 0.000 3.884 173 R HA -0.314 4.025 4.340 -0.002 0.000 0.464 173 R C 1.672 177.897 176.300 -0.125 0.000 0.963 173 R CA 1.409 57.275 56.100 -0.391 0.000 1.408 173 R CB -1.751 28.349 30.300 -0.334 0.000 2.054 173 R HN 0.848 nan 8.270 nan 0.000 0.522 174 M N 0.847 120.414 119.600 -0.055 0.000 2.117 174 M HA -0.070 4.409 4.480 -0.002 0.000 0.262 174 M C 0.267 176.556 176.300 -0.020 0.000 1.065 174 M CA 1.721 57.012 55.300 -0.016 0.000 1.114 174 M CB 0.243 32.847 32.600 0.008 0.000 1.361 174 M HN 0.120 nan 8.290 nan 0.000 0.408 175 L N 2.669 123.869 121.223 -0.038 0.000 2.272 175 L HA 0.410 4.749 4.340 -0.002 0.000 0.289 175 L C -2.071 174.771 176.870 -0.047 0.000 1.032 175 L CA -2.297 52.524 54.840 -0.033 0.000 0.810 175 L CB 0.745 42.787 42.059 -0.029 0.000 1.205 175 L HN 0.079 nan 8.230 nan 0.000 0.422 176 P HA 0.023 nan 4.420 nan 0.000 0.267 176 P C 0.300 177.590 177.300 -0.018 0.000 1.200 176 P CA -0.120 62.959 63.100 -0.035 0.000 0.772 176 P CB 0.741 32.431 31.700 -0.016 0.000 0.855 177 T N -2.453 112.094 114.554 -0.013 0.000 3.134 177 T HA 0.169 4.518 4.350 -0.002 0.000 0.260 177 T C 0.657 175.382 174.700 0.042 0.000 1.027 177 T CA -0.336 61.779 62.100 0.026 0.000 0.913 177 T CB -0.432 68.466 68.868 0.049 0.000 1.046 177 T HN 0.080 nan 8.240 nan 0.000 0.553 178 V N 2.017 121.947 119.914 0.027 0.000 2.763 178 V HA 0.445 4.564 4.120 -0.002 0.000 0.306 178 V C 1.730 177.847 176.094 0.039 0.000 1.059 178 V CA 1.076 63.395 62.300 0.031 0.000 1.138 178 V CB 0.015 31.850 31.823 0.020 0.000 0.940 178 V HN 0.823 nan 8.190 nan 0.000 0.489 179 G N 3.523 112.352 108.800 0.048 0.000 2.155 179 G HA2 -0.199 3.761 3.960 -0.002 0.000 0.257 179 G HA3 -0.199 3.761 3.960 -0.002 0.000 0.257 179 G C -0.048 174.887 174.900 0.058 0.000 0.983 179 G CA 0.129 45.262 45.100 0.055 0.000 0.676 179 G HN 0.883 nan 8.290 nan 0.000 0.528 180 V N 0.645 120.597 119.914 0.064 0.000 2.326 180 V HA 0.447 4.566 4.120 -0.002 0.000 0.281 180 V C 0.662 176.808 176.094 0.087 0.000 1.015 180 V CA -1.213 61.130 62.300 0.072 0.000 0.823 180 V CB 1.526 33.396 31.823 0.078 0.000 1.009 180 V HN 0.373 nan 8.190 nan 0.000 0.436 181 K N 3.739 124.181 120.400 0.070 0.000 2.401 181 K HA -0.090 4.229 4.320 -0.002 0.000 0.267 181 K C -0.126 176.559 176.600 0.141 0.000 1.140 181 K CA 0.455 56.788 56.287 0.076 0.000 1.199 181 K CB -0.543 31.975 32.500 0.031 0.000 0.822 181 K HN 0.780 nan 8.250 nan 0.000 0.488 182 C N 7.120 126.516 119.300 0.160 0.000 2.632 182 C HA 0.193 4.652 4.460 -0.002 0.000 0.415 182 C C 0.989 176.137 174.990 0.263 0.000 1.332 182 C CA -0.546 58.608 59.018 0.227 0.000 1.874 182 C CB -0.823 27.073 27.740 0.259 0.000 2.596 182 C HN 0.886 nan 8.230 nan 0.000 0.590 183 Y N 3.259 123.621 120.300 0.102 0.000 2.576 183 Y HA 0.319 4.868 4.550 -0.001 0.000 0.282 183 Y C 1.049 176.927 175.900 -0.037 0.000 1.139 183 Y CA 1.006 59.126 58.100 0.034 0.000 1.265 183 Y CB -0.373 38.117 38.460 0.050 0.000 1.376 183 Y HN 0.637 nan 8.280 nan 0.000 0.511 184 S N 0.376 116.100 115.700 0.039 0.000 2.750 184 S HA 0.248 4.717 4.470 -0.002 0.000 0.276 184 S C -0.127 174.436 174.600 -0.061 0.000 1.165 184 S CA -0.434 57.615 58.200 -0.251 0.000 1.047 184 S CB -0.495 62.435 63.200 -0.450 0.000 1.056 184 S HN 0.363 nan 8.310 nan 0.000 0.481 185 W N 4.212 125.568 121.300 0.094 0.000 2.465 185 W HA 0.177 4.836 4.660 -0.003 0.000 0.268 185 W C 1.520 178.170 176.519 0.218 0.000 1.242 185 W CA 0.893 58.329 57.345 0.152 0.000 1.248 185 W CB -0.703 28.836 29.460 0.131 0.000 1.118 185 W HN 0.688 nan 8.180 nan 0.000 0.587 186 A N 0.683 123.447 122.820 -0.093 0.000 2.016 186 A HA 0.095 4.414 4.320 -0.002 0.000 0.217 186 A C 2.001 179.477 177.584 -0.180 0.000 1.162 186 A CA 1.346 53.344 52.037 -0.065 0.000 0.662 186 A CB -0.474 18.384 19.000 -0.236 0.000 0.812 186 A HN 0.452 nan 8.150 nan 0.000 0.450 187 L N -1.243 119.917 121.223 -0.105 0.000 2.445 187 L HA 0.134 4.474 4.340 -0.002 0.000 0.207 187 L C -0.274 176.711 176.870 0.191 0.000 1.053 187 L CA -0.321 54.477 54.840 -0.070 0.000 0.841 187 L CB -0.474 41.488 42.059 -0.161 0.000 1.074 187 L HN 0.040 nan 8.230 nan 0.000 0.479 188 D N 2.073 122.602 120.400 0.214 0.000 2.772 188 D HA 0.052 4.691 4.640 -0.002 0.000 0.227 188 D C -0.151 176.348 176.300 0.331 0.000 1.114 188 D CA 1.006 55.158 54.000 0.253 0.000 0.832 188 D CB 0.434 41.376 40.800 0.237 0.000 1.154 188 D HN 0.082 nan 8.370 nan 0.000 0.514 189 T N 1.013 115.717 114.554 0.251 0.000 2.916 189 T HA 0.427 4.777 4.350 -0.002 0.000 0.305 189 T C -0.207 174.571 174.700 0.129 0.000 1.119 189 T CA -0.745 61.485 62.100 0.217 0.000 1.008 189 T CB 1.745 70.788 68.868 0.293 0.000 1.129 189 T HN -0.022 nan 8.240 nan 0.000 0.480 190 V N 1.687 121.648 119.914 0.078 0.000 2.539 190 V HA 0.846 4.965 4.120 -0.002 0.000 0.292 190 V C 0.747 176.851 176.094 0.016 0.000 1.045 190 V CA -0.245 62.084 62.300 0.049 0.000 0.945 190 V CB 1.551 33.390 31.823 0.026 0.000 0.993 190 V HN 1.103 nan 8.190 nan 0.000 0.464 191 G N 2.928 111.722 108.800 -0.009 0.000 2.733 191 G HA2 0.748 4.707 3.960 -0.002 0.000 0.288 191 G HA3 0.748 4.707 3.960 -0.002 0.000 0.288 191 G C -1.940 172.882 174.900 -0.129 0.000 1.373 191 G CA -0.661 44.380 45.100 -0.098 0.000 0.895 191 G HN 0.443 nan 8.290 nan 0.000 0.479 192 L N -0.556 120.531 121.223 -0.227 0.000 2.370 192 L HA 0.691 5.030 4.340 -0.002 0.000 0.266 192 L C -1.085 175.599 176.870 -0.309 0.000 1.002 192 L CA -0.487 54.256 54.840 -0.162 0.000 0.818 192 L CB 2.009 43.997 42.059 -0.117 0.000 1.325 192 L HN 0.424 nan 8.230 nan 0.000 0.418 193 F N 0.374 120.296 119.950 -0.047 0.000 2.508 193 F HA 0.854 5.380 4.527 -0.001 0.000 0.325 193 F C 0.728 176.497 175.800 -0.052 0.000 1.090 193 F CA -0.448 57.526 58.000 -0.043 0.000 0.945 193 F CB 2.244 41.222 39.000 -0.037 0.000 1.156 193 F HN 0.473 nan 8.300 nan 0.000 0.463 194 G N 0.062 108.933 108.800 0.119 0.000 2.645 194 G HA2 0.524 4.483 3.960 -0.002 0.000 0.292 194 G HA3 0.524 4.483 3.960 -0.002 0.000 0.292 194 G C -0.193 174.718 174.900 0.018 0.000 1.415 194 G CA -0.193 44.928 45.100 0.036 0.000 0.785 194 G HN 0.781 nan 8.290 nan 0.000 0.483 195 A N -0.569 122.239 122.820 -0.020 0.000 1.854 195 A HA 0.396 4.715 4.320 -0.002 0.000 0.214 195 A C 1.371 178.919 177.584 -0.060 0.000 1.192 195 A CA 1.092 53.112 52.037 -0.028 0.000 0.611 195 A CB -0.128 18.847 19.000 -0.043 0.000 0.832 195 A HN 0.601 nan 8.150 nan 0.000 0.442 196 R N -3.811 116.619 120.500 -0.117 0.000 2.869 196 R HA 0.589 4.928 4.340 -0.002 0.000 0.263 196 R C 1.026 177.189 176.300 -0.229 0.000 1.066 196 R CA -0.171 55.822 56.100 -0.178 0.000 0.960 196 R CB 1.178 31.327 30.300 -0.251 0.000 1.221 196 R HN 0.164 nan 8.270 nan 0.000 0.474 197 A N 0.797 123.459 122.820 -0.263 0.000 1.892 197 A HA -0.263 4.056 4.320 -0.002 0.000 0.218 197 A C 1.908 179.297 177.584 -0.326 0.000 1.188 197 A CA 2.228 54.128 52.037 -0.228 0.000 0.631 197 A CB -0.638 18.284 19.000 -0.130 0.000 0.822 197 A HN 0.895 nan 8.150 nan 0.000 0.447 198 E N -0.231 119.558 120.200 -0.685 0.000 2.130 198 E HA -0.261 4.088 4.350 -0.002 0.000 0.196 198 E C 1.175 177.586 176.600 -0.314 0.000 0.998 198 E CA 1.506 57.485 56.400 -0.702 0.000 0.806 198 E CB -0.215 28.792 29.700 -1.155 0.000 0.738 198 E HN 0.637 nan 8.360 nan 0.000 0.459 199 D N 0.469 120.710 120.400 -0.264 0.000 2.178 199 D HA -0.141 4.499 4.640 -0.002 0.000 0.202 199 D C 2.179 178.401 176.300 -0.130 0.000 0.974 199 D CA 0.790 54.696 54.000 -0.157 0.000 0.841 199 D CB -0.106 40.618 40.800 -0.127 0.000 0.953 199 D HN 0.331 nan 8.370 nan 0.000 0.478 200 L N 0.927 122.066 121.223 -0.141 0.000 2.056 200 L HA -0.099 4.240 4.340 -0.002 0.000 0.207 200 L C 2.710 179.482 176.870 -0.164 0.000 1.078 200 L CA 0.945 55.700 54.840 -0.141 0.000 0.749 200 L CB -0.533 41.448 42.059 -0.130 0.000 0.901 200 L HN -0.045 nan 8.230 nan 0.000 0.433 201 A N 0.271 123.029 122.820 -0.103 0.000 1.865 201 A HA -0.204 4.116 4.320 -0.002 0.000 0.217 201 A C 2.435 179.985 177.584 -0.056 0.000 1.191 201 A CA 1.475 53.496 52.037 -0.026 0.000 0.623 201 A CB -0.492 18.574 19.000 0.111 0.000 0.826 201 A HN 0.263 nan 8.150 nan 0.000 0.444 202 R N -0.810 119.665 120.500 -0.042 0.000 2.091 202 R HA -0.134 4.205 4.340 -0.002 0.000 0.238 202 R C 2.391 178.649 176.300 -0.070 0.000 1.136 202 R CA 1.370 57.453 56.100 -0.028 0.000 0.959 202 R CB -1.218 29.065 30.300 -0.028 0.000 0.856 202 R HN 0.564 nan 8.270 nan 0.000 0.437 203 G N 1.194 109.929 108.800 -0.109 0.000 2.418 203 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.217 203 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.217 203 G C 1.611 176.402 174.900 -0.183 0.000 1.158 203 G CA 0.334 45.362 45.100 -0.121 0.000 0.771 203 G HN 0.174 nan 8.290 nan 0.000 0.545 204 L N -0.375 120.647 121.223 -0.334 0.000 2.093 204 L HA 0.020 4.359 4.340 -0.002 0.000 0.208 204 L C 2.678 179.328 176.870 -0.368 0.000 1.085 204 L CA 0.332 54.841 54.840 -0.552 0.000 0.755 204 L CB -0.365 40.925 42.059 -1.283 0.000 0.904 204 L HN 0.235 nan 8.230 nan 0.000 0.435 205 L N 0.432 121.540 121.223 -0.192 0.000 1.989 205 L HA -0.210 4.129 4.340 -0.002 0.000 0.211 205 L C 2.628 179.514 176.870 0.028 0.000 1.071 205 L CA 2.233 57.111 54.840 0.064 0.000 0.749 205 L CB -0.744 41.382 42.059 0.112 0.000 0.890 205 L HN 0.154 nan 8.230 nan 0.000 0.431 206 A N -0.989 121.823 122.820 -0.013 0.000 1.933 206 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 206 A C 2.264 179.840 177.584 -0.013 0.000 1.175 206 A CA 2.115 54.148 52.037 -0.007 0.000 0.628 206 A CB -0.539 18.452 19.000 -0.015 0.000 0.814 206 A HN 0.578 nan 8.150 nan 0.000 0.444 207 M N -0.634 118.940 119.600 -0.042 0.000 2.123 207 M HA -0.097 4.382 4.480 -0.002 0.000 0.263 207 M C 2.385 178.678 176.300 -0.012 0.000 1.069 207 M CA 2.001 57.279 55.300 -0.037 0.000 1.133 207 M CB -0.373 32.185 32.600 -0.070 0.000 1.356 207 M HN 0.663 nan 8.290 nan 0.000 0.415 208 T N -3.748 110.807 114.554 0.002 0.000 3.040 208 T HA 0.277 4.626 4.350 -0.002 0.000 0.252 208 T C 1.522 176.268 174.700 0.077 0.000 1.064 208 T CA 0.723 62.855 62.100 0.053 0.000 1.110 208 T CB 0.099 69.036 68.868 0.114 0.000 0.921 208 T HN 0.579 nan 8.240 nan 0.000 0.480 209 G N 2.286 111.138 108.800 0.086 0.000 2.155 209 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.257 209 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.257 209 G C 0.081 175.040 174.900 0.099 0.000 0.983 209 G CA -0.010 45.138 45.100 0.080 0.000 0.676 209 G HN 0.722 nan 8.290 nan 0.000 0.528 210 R N 0.641 121.240 120.500 0.164 0.000 2.298 210 R HA 0.423 4.763 4.340 -0.002 0.000 0.310 210 R C 1.908 178.251 176.300 0.072 0.000 1.068 210 R CA 0.323 56.491 56.100 0.113 0.000 0.957 210 R CB 0.879 31.256 30.300 0.128 0.000 1.003 210 R HN 0.432 nan 8.270 nan 0.000 0.454 211 S N 2.301 118.002 115.700 0.002 0.000 2.440 211 S HA -0.216 4.253 4.470 -0.002 0.000 0.238 211 S C 1.479 176.035 174.600 -0.074 0.000 1.010 211 S CA 1.356 59.548 58.200 -0.012 0.000 0.972 211 S CB -0.246 62.943 63.200 -0.019 0.000 0.774 211 S HN 0.788 nan 8.310 nan 0.000 0.501 212 E N 0.647 120.720 120.200 -0.213 0.000 2.267 212 E HA -0.162 4.187 4.350 -0.002 0.000 0.197 212 E C 1.055 177.417 176.600 -0.398 0.000 0.998 212 E CA 1.027 57.207 56.400 -0.366 0.000 0.830 212 E CB -0.680 28.671 29.700 -0.581 0.000 0.751 212 E HN 0.748 nan 8.360 nan 0.000 0.491 213 F N 1.252 121.212 119.950 0.015 0.000 2.727 213 F HA 0.184 4.710 4.527 -0.002 0.000 0.302 213 F C 1.168 176.991 175.800 0.038 0.000 1.097 213 F CA -0.393 57.623 58.000 0.026 0.000 1.330 213 F CB 0.832 39.840 39.000 0.013 0.000 1.084 213 F HN -0.130 nan 8.300 nan 0.000 0.578 214 S N -0.046 115.738 115.700 0.141 0.000 2.525 214 S HA 0.473 4.942 4.470 -0.002 0.000 0.278 214 S C 0.895 175.546 174.600 0.085 0.000 1.234 214 S CA 0.206 58.471 58.200 0.108 0.000 1.058 214 S CB 0.797 64.040 63.200 0.070 0.000 0.983 214 S HN 0.638 nan 8.310 nan 0.000 0.495 215 G N 4.208 113.066 108.800 0.096 0.000 2.198 215 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.260 215 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.260 215 G C 0.095 175.050 174.900 0.092 0.000 1.025 215 G CA 0.260 45.408 45.100 0.081 0.000 0.769 215 G HN 0.751 nan 8.290 nan 0.000 0.507 216 I N -0.118 120.546 120.570 0.157 0.000 2.588 216 I HA 0.367 4.536 4.170 -0.002 0.000 0.283 216 I C 0.728 176.944 176.117 0.166 0.000 1.119 216 I CA -0.094 61.317 61.300 0.185 0.000 1.419 216 I CB 1.112 39.282 38.000 0.284 0.000 1.394 216 I HN -0.055 nan 8.210 nan 0.000 0.562 217 V N 6.831 126.722 119.914 -0.039 0.000 3.078 217 V HA 0.366 4.485 4.120 -0.002 0.000 0.311 217 V C -2.350 173.448 176.094 -0.493 0.000 1.138 217 V CA -1.821 60.218 62.300 -0.435 0.000 1.007 217 V CB 2.187 33.842 31.823 -0.281 0.000 1.045 217 V HN 0.574 nan 8.190 nan 0.000 0.432 218 P HA 0.152 nan 4.420 nan 0.000 0.264 218 P C -0.443 176.763 177.300 -0.156 0.000 1.183 218 P CA 0.403 63.194 63.100 -0.514 0.000 0.763 218 P CB 0.333 31.645 31.700 -0.646 0.000 0.807 219 A N 3.763 126.586 122.820 0.006 0.000 2.327 219 A HA 0.389 4.708 4.320 -0.002 0.000 0.255 219 A C 0.128 177.676 177.584 -0.059 0.000 1.099 219 A CA 0.164 52.189 52.037 -0.021 0.000 0.801 219 A CB 0.216 19.198 19.000 -0.030 0.000 1.062 219 A HN 0.361 nan 8.150 nan 0.000 0.496 220 K N -0.136 120.193 120.400 -0.119 0.000 2.316 220 K HA 0.584 4.903 4.320 -0.002 0.000 0.251 220 K C -0.015 176.454 176.600 -0.217 0.000 0.934 220 K CA -0.004 56.212 56.287 -0.118 0.000 0.802 220 K CB 1.517 33.983 32.500 -0.056 0.000 1.171 220 K HN 1.658 nan 8.250 nan 0.000 0.426 221 A N 2.370 125.050 122.820 -0.233 0.000 2.311 221 A HA -0.155 4.164 4.320 -0.002 0.000 0.284 221 A C -2.111 175.311 177.584 -0.271 0.000 1.409 221 A CA -0.153 51.755 52.037 -0.216 0.000 0.764 221 A CB -1.917 17.028 19.000 -0.093 0.000 1.095 221 A HN 0.395 nan 8.150 nan 0.000 0.369 222 P HA 0.210 nan 4.420 nan 0.000 0.269 222 P C 0.167 177.368 177.300 -0.166 0.000 1.215 222 P CA 0.093 63.001 63.100 -0.320 0.000 0.780 222 P CB 0.426 31.815 31.700 -0.518 0.000 0.898 223 R N 2.757 123.220 120.500 -0.062 0.000 2.369 223 R HA 0.377 4.716 4.340 -0.002 0.000 0.310 223 R C -0.208 176.087 176.300 -0.008 0.000 1.141 223 R CA -0.385 55.698 56.100 -0.028 0.000 1.116 223 R CB -0.090 30.208 30.300 -0.003 0.000 1.135 223 R HN 0.488 nan 8.270 nan 0.000 0.529 224 I N 1.076 121.631 120.570 -0.026 0.000 2.396 224 I HA 0.277 4.446 4.170 -0.002 0.000 0.292 224 I C 0.921 177.021 176.117 -0.029 0.000 0.999 224 I CA -0.425 60.863 61.300 -0.020 0.000 1.310 224 I CB 1.772 39.764 38.000 -0.013 0.000 1.404 224 I HN 0.509 nan 8.210 nan 0.000 0.496 225 G N 5.677 114.450 108.800 -0.045 0.000 2.437 225 G HA2 0.517 4.476 3.960 -0.002 0.000 0.315 225 G HA3 0.517 4.476 3.960 -0.002 0.000 0.315 225 G C -0.702 174.154 174.900 -0.073 0.000 1.210 225 G CA -0.336 44.727 45.100 -0.062 0.000 0.943 225 G HN 0.351 nan 8.290 nan 0.000 0.471 226 V N 3.334 123.208 119.914 -0.068 0.000 2.432 226 V HA 0.396 4.515 4.120 -0.002 0.000 0.271 226 V C 0.463 176.507 176.094 -0.083 0.000 1.046 226 V CA -0.394 61.851 62.300 -0.092 0.000 0.945 226 V CB 0.994 32.761 31.823 -0.093 0.000 0.992 226 V HN 0.722 nan 8.190 nan 0.000 0.471 227 V N 3.554 123.413 119.914 -0.092 0.000 2.540 227 V HA 0.605 4.724 4.120 -0.002 0.000 0.302 227 V C 0.379 176.414 176.094 -0.099 0.000 1.035 227 V CA -0.793 61.482 62.300 -0.041 0.000 0.873 227 V CB 1.690 33.554 31.823 0.070 0.000 0.992 227 V HN 0.739 nan 8.190 nan 0.000 0.428 228 R N 1.572 122.016 120.500 -0.093 0.000 2.393 228 R HA 0.277 4.616 4.340 -0.002 0.000 0.244 228 R C -0.014 176.276 176.300 -0.017 0.000 0.920 228 R CA -0.083 55.979 56.100 -0.063 0.000 1.076 228 R CB 0.129 30.441 30.300 0.020 0.000 1.119 228 R HN 0.953 nan 8.270 nan 0.000 0.524 229 Q N 0.572 120.228 119.800 -0.240 0.000 2.437 229 Q HA -0.225 4.114 4.340 -0.002 0.000 0.354 229 Q C -0.126 175.193 176.000 -1.136 0.000 1.402 229 Q CA 0.389 55.605 55.803 -0.979 0.000 1.020 229 Q CB -0.780 27.603 28.738 -0.593 0.000 1.220 229 Q HN 0.285 nan 8.270 nan 0.000 0.368 230 E N -0.052 119.706 120.200 -0.736 0.000 2.160 230 E HA -0.198 4.151 4.350 -0.002 0.000 0.195 230 E C 1.247 177.542 176.600 -0.507 0.000 0.991 230 E CA 1.935 58.090 56.400 -0.410 0.000 0.810 230 E CB -0.327 29.299 29.700 -0.124 0.000 0.742 230 E HN 0.795 nan 8.360 nan 0.000 0.466 231 F N -0.839 118.851 119.950 -0.433 0.000 2.250 231 F HA -0.003 4.523 4.527 -0.001 0.000 0.301 231 F C 1.957 177.184 175.800 -0.955 0.000 1.077 231 F CA 0.712 58.334 58.000 -0.631 0.000 1.348 231 F CB -0.572 37.901 39.000 -0.877 0.000 1.040 231 F HN -0.011 nan 8.300 nan 0.000 0.509 232 A N 0.521 122.742 122.820 -0.998 0.000 2.251 232 A HA 0.532 4.851 4.320 -0.002 0.000 0.209 232 A C 1.404 178.784 177.584 -0.340 0.000 1.187 232 A CA 0.503 52.098 52.037 -0.737 0.000 0.823 232 A CB -1.276 17.166 19.000 -0.930 0.000 0.846 232 A HN 0.950 nan 8.150 nan 0.000 0.486 233 G N -1.523 107.135 108.800 -0.236 0.000 2.795 233 G HA2 0.327 4.286 3.960 -0.002 0.000 0.664 233 G HA3 0.327 4.286 3.960 -0.002 0.000 0.664 233 G C 0.134 175.047 174.900 0.022 0.000 1.381 233 G CA -0.410 44.650 45.100 -0.068 0.000 0.853 233 G HN 1.645 nan 8.290 nan 0.000 0.545 234 A N -0.587 122.244 122.820 0.018 0.000 2.445 234 A HA 0.656 4.975 4.320 -0.002 0.000 0.242 234 A C 1.044 178.616 177.584 -0.021 0.000 1.075 234 A CA 0.708 52.743 52.037 -0.003 0.000 0.777 234 A CB 1.058 20.050 19.000 -0.014 0.000 1.013 234 A HN 2.193 nan 8.150 nan 0.000 0.493 235 V N 1.425 121.202 119.914 -0.227 0.000 3.403 235 V HA 0.223 4.342 4.120 -0.002 0.000 0.305 235 V C 0.651 176.603 176.094 -0.235 0.000 1.060 235 V CA -0.472 61.576 62.300 -0.420 0.000 1.053 235 V CB 1.279 32.391 31.823 -1.184 0.000 1.198 235 V HN 1.039 nan 8.190 nan 0.000 0.447 236 E N 2.800 122.877 120.200 -0.204 0.000 2.349 236 E HA 0.208 4.557 4.350 -0.002 0.000 0.265 236 E C -1.787 174.747 176.600 -0.110 0.000 1.064 236 E CA -1.237 55.099 56.400 -0.106 0.000 0.886 236 E CB 0.995 30.658 29.700 -0.062 0.000 1.036 236 E HN 0.483 nan 8.360 nan 0.000 0.413 237 P HA -0.328 nan 4.420 nan 0.000 0.217 237 P C 0.925 178.203 177.300 -0.038 0.000 1.162 237 P CA 2.079 65.154 63.100 -0.042 0.000 0.901 237 P CB 0.103 31.788 31.700 -0.026 0.000 0.793 238 A N -0.362 122.434 122.820 -0.039 0.000 1.917 238 A HA -0.218 4.101 4.320 -0.002 0.000 0.219 238 A C 2.346 179.915 177.584 -0.024 0.000 1.182 238 A CA 2.528 54.546 52.037 -0.031 0.000 0.633 238 A CB -1.669 17.310 19.000 -0.034 0.000 0.819 238 A HN 0.232 nan 8.150 nan 0.000 0.448 239 A N -0.504 122.281 122.820 -0.057 0.000 1.898 239 A HA -0.125 4.194 4.320 -0.002 0.000 0.216 239 A C 1.985 179.611 177.584 0.069 0.000 1.181 239 A CA 2.121 54.131 52.037 -0.046 0.000 0.620 239 A CB -0.463 18.387 19.000 -0.251 0.000 0.819 239 A HN 0.565 nan 8.150 nan 0.000 0.442 240 E N 0.242 120.461 120.200 0.032 0.000 2.106 240 E HA -0.198 4.151 4.350 -0.002 0.000 0.192 240 E C 2.064 178.714 176.600 0.084 0.000 0.984 240 E CA 1.758 58.248 56.400 0.150 0.000 0.806 240 E CB -0.398 29.344 29.700 0.070 0.000 0.750 240 E HN 0.711 nan 8.360 nan 0.000 0.458 241 Q N -0.602 119.219 119.800 0.035 0.000 2.135 241 Q HA -0.100 4.239 4.340 -0.002 0.000 0.204 241 Q C 2.201 178.212 176.000 0.019 0.000 0.981 241 Q CA 1.395 57.208 55.803 0.018 0.000 0.856 241 Q CB -0.362 28.377 28.738 0.002 0.000 0.902 241 Q HN 0.460 nan 8.270 nan 0.000 0.425 242 G N 0.727 109.544 108.800 0.029 0.000 2.408 242 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.217 242 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.217 242 G C 1.348 176.259 174.900 0.018 0.000 1.150 242 G CA 0.423 45.536 45.100 0.022 0.000 0.776 242 G HN 0.214 nan 8.290 nan 0.000 0.542 243 L N 0.419 121.666 121.223 0.039 0.000 2.027 243 L HA 0.024 4.363 4.340 -0.002 0.000 0.206 243 L C 2.845 179.699 176.870 -0.027 0.000 1.074 243 L CA 1.968 56.793 54.840 -0.024 0.000 0.745 243 L CB -0.819 41.191 42.059 -0.082 0.000 0.898 243 L HN 0.282 nan 8.230 nan 0.000 0.433 244 Q N -0.817 118.981 119.800 -0.003 0.000 2.096 244 Q HA -0.207 4.132 4.340 -0.002 0.000 0.204 244 Q C 2.223 178.218 176.000 -0.009 0.000 0.982 244 Q CA 1.823 57.622 55.803 -0.007 0.000 0.850 244 Q CB -0.343 28.397 28.738 0.004 0.000 0.901 244 Q HN 0.702 nan 8.270 nan 0.000 0.422 245 A N 0.704 123.520 122.820 -0.007 0.000 1.902 245 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 245 A C 2.227 179.801 177.584 -0.017 0.000 1.181 245 A CA 1.610 53.640 52.037 -0.012 0.000 0.623 245 A CB -0.742 18.251 19.000 -0.012 0.000 0.818 245 A HN 0.423 nan 8.150 nan 0.000 0.443 246 A N -0.060 122.748 122.820 -0.019 0.000 1.898 246 A HA -0.024 4.295 4.320 -0.002 0.000 0.216 246 A C 2.117 179.695 177.584 -0.009 0.000 1.181 246 A CA 1.388 53.413 52.037 -0.021 0.000 0.620 246 A CB -0.575 18.410 19.000 -0.026 0.000 0.819 246 A HN 0.483 nan 8.150 nan 0.000 0.442 247 I N -0.430 120.133 120.570 -0.012 0.000 2.163 247 I HA -0.293 3.876 4.170 -0.002 0.000 0.243 247 I C 2.579 178.703 176.117 0.011 0.000 1.085 247 I CA 1.972 63.272 61.300 -0.001 0.000 1.347 247 I CB -0.300 37.691 38.000 -0.016 0.000 1.044 247 I HN 0.387 nan 8.210 nan 0.000 0.408 248 K N 1.278 121.679 120.400 0.001 0.000 2.032 248 K HA -0.219 4.100 4.320 -0.002 0.000 0.209 248 K C 2.214 178.816 176.600 0.003 0.000 1.048 248 K CA 1.691 57.980 56.287 0.002 0.000 0.927 248 K CB -0.152 32.345 32.500 -0.004 0.000 0.712 248 K HN 0.302 nan 8.250 nan 0.000 0.441 249 A N 0.923 123.736 122.820 -0.012 0.000 1.902 249 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 249 A C 2.309 179.875 177.584 -0.029 0.000 1.181 249 A CA 1.915 53.931 52.037 -0.034 0.000 0.623 249 A CB -0.785 18.178 19.000 -0.061 0.000 0.818 249 A HN 0.507 nan 8.150 nan 0.000 0.443 250 A N -0.287 122.544 122.820 0.019 0.000 1.873 250 A HA -0.163 4.156 4.320 -0.002 0.000 0.215 250 A C 1.934 179.636 177.584 0.196 0.000 1.186 250 A CA 1.647 53.776 52.037 0.153 0.000 0.616 250 A CB -0.554 18.585 19.000 0.231 0.000 0.823 250 A HN 0.620 nan 8.150 nan 0.000 0.442 251 E N -0.864 119.398 120.200 0.103 0.000 2.077 251 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 251 E C 2.244 178.888 176.600 0.072 0.000 0.989 251 E CA 1.150 57.597 56.400 0.078 0.000 0.800 251 E CB -0.152 29.572 29.700 0.041 0.000 0.746 251 E HN 0.536 nan 8.360 nan 0.000 0.452 252 R N 0.066 120.595 120.500 0.048 0.000 2.285 252 R HA -0.045 4.294 4.340 -0.002 0.000 0.213 252 R C 1.455 177.783 176.300 0.046 0.000 1.068 252 R CA 0.865 56.985 56.100 0.032 0.000 1.004 252 R CB 0.082 30.387 30.300 0.009 0.000 0.873 252 R HN 0.070 nan 8.270 nan 0.000 0.467 253 A N -1.012 121.861 122.820 0.088 0.000 2.348 253 A HA 0.309 4.628 4.320 -0.002 0.000 0.224 253 A C 1.102 178.829 177.584 0.238 0.000 1.227 253 A CA 0.473 52.589 52.037 0.132 0.000 0.885 253 A CB 0.392 19.408 19.000 0.027 0.000 0.933 253 A HN 0.419 nan 8.150 nan 0.000 0.506 254 G N -1.932 106.969 108.800 0.168 0.000 2.163 254 G HA2 0.156 4.115 3.960 -0.002 0.000 0.213 254 G HA3 0.156 4.115 3.960 -0.002 0.000 0.213 254 G C 0.342 175.280 174.900 0.065 0.000 0.991 254 G CA 0.080 45.244 45.100 0.106 0.000 0.653 254 G HN 1.510 nan 8.290 nan 0.000 0.518 255 A N 0.416 123.306 122.820 0.117 0.000 2.327 255 A HA 0.778 5.097 4.320 -0.002 0.000 0.283 255 A C 0.777 178.368 177.584 0.012 0.000 1.127 255 A CA 0.688 52.727 52.037 0.002 0.000 0.810 255 A CB 0.693 19.723 19.000 0.051 0.000 1.066 255 A HN 1.805 nan 8.150 nan 0.000 0.492 256 S N 1.394 117.080 115.700 -0.024 0.000 2.422 256 S HA 0.557 5.026 4.470 -0.002 0.000 0.298 256 S C -0.432 174.162 174.600 -0.010 0.000 1.118 256 S CA -0.577 57.616 58.200 -0.012 0.000 1.083 256 S CB 0.607 63.795 63.200 -0.020 0.000 0.971 256 S HN 0.639 nan 8.310 nan 0.000 0.478 257 V N 4.569 124.483 119.914 -0.001 0.000 2.513 257 V HA 0.632 4.752 4.120 -0.002 0.000 0.299 257 V C -0.259 175.828 176.094 -0.012 0.000 1.035 257 V CA -0.681 61.615 62.300 -0.006 0.000 0.889 257 V CB 1.298 33.123 31.823 0.003 0.000 0.988 257 V HN 1.023 nan 8.190 nan 0.000 0.440 258 Q N 3.327 123.115 119.800 -0.020 0.000 2.345 258 Q HA 0.836 5.175 4.340 -0.002 0.000 0.275 258 Q C -0.880 175.103 176.000 -0.029 0.000 1.063 258 Q CA -0.871 54.919 55.803 -0.021 0.000 0.819 258 Q CB 2.336 31.063 28.738 -0.019 0.000 1.356 258 Q HN 0.809 nan 8.270 nan 0.000 0.418 259 A N 3.759 126.564 122.820 -0.026 0.000 2.450 259 A HA 0.587 4.906 4.320 -0.002 0.000 0.255 259 A C -0.461 177.110 177.584 -0.022 0.000 1.096 259 A CA -0.212 51.808 52.037 -0.029 0.000 0.778 259 A CB 0.068 19.054 19.000 -0.023 0.000 1.031 259 A HN 0.705 nan 8.150 nan 0.000 0.494 260 I N 1.512 122.069 120.570 -0.022 0.000 2.730 260 I HA 0.291 4.460 4.170 -0.002 0.000 0.298 260 I C -0.825 175.302 176.117 0.016 0.000 1.089 260 I CA -0.849 60.445 61.300 -0.010 0.000 1.041 260 I CB 2.324 40.309 38.000 -0.026 0.000 1.235 260 I HN 0.571 nan 8.210 nan 0.000 0.423 261 D N 4.871 125.292 120.400 0.035 0.000 2.193 261 D HA 0.489 5.128 4.640 -0.002 0.000 0.249 261 D C -0.565 175.810 176.300 0.124 0.000 1.034 261 D CA -0.263 53.786 54.000 0.082 0.000 0.902 261 D CB 2.271 43.110 40.800 0.064 0.000 1.182 261 D HN 0.210 nan 8.370 nan 0.000 0.436 262 L N 2.726 124.096 121.223 0.244 0.000 2.289 262 L HA 0.303 4.642 4.340 -0.002 0.000 0.285 262 L C -2.124 174.928 176.870 0.303 0.000 1.049 262 L CA -1.755 53.252 54.840 0.278 0.000 0.804 262 L CB 1.240 43.496 42.059 0.328 0.000 1.195 262 L HN 0.029 nan 8.230 nan 0.000 0.428 263 P HA -0.090 nan 4.420 nan 0.000 0.266 263 P C 0.409 177.767 177.300 0.097 0.000 1.193 263 P CA 0.070 63.224 63.100 0.091 0.000 0.770 263 P CB 0.663 32.403 31.700 0.066 0.000 0.836 264 E N 3.514 123.687 120.200 -0.046 0.000 2.097 264 E HA -0.262 4.088 4.350 -0.002 0.000 0.196 264 E C 1.837 178.444 176.600 0.012 0.000 1.000 264 E CA 2.251 58.588 56.400 -0.106 0.000 0.804 264 E CB -0.933 28.706 29.700 -0.102 0.000 0.740 264 E HN 0.445 nan 8.360 nan 0.000 0.454 265 A N -0.107 122.723 122.820 0.016 0.000 1.940 265 A HA -0.153 4.166 4.320 -0.002 0.000 0.219 265 A C 2.520 180.113 177.584 0.014 0.000 1.176 265 A CA 1.701 53.745 52.037 0.010 0.000 0.631 265 A CB -0.679 18.323 19.000 0.004 0.000 0.814 265 A HN 0.214 nan 8.150 nan 0.000 0.446 266 V N -0.489 119.454 119.914 0.049 0.000 2.427 266 V HA -0.234 3.885 4.120 -0.002 0.000 0.248 266 V C 2.277 178.301 176.094 -0.116 0.000 1.051 266 V CA 1.887 64.181 62.300 -0.010 0.000 1.048 266 V CB -1.068 30.782 31.823 0.045 0.000 0.666 266 V HN 0.681 nan 8.190 nan 0.000 0.456 267 H N -0.399 118.565 119.070 -0.176 0.000 2.387 267 H HA -0.125 4.430 4.556 -0.002 0.000 0.299 267 H C 2.431 177.657 175.328 -0.171 0.000 1.090 267 H CA 1.446 57.329 56.048 -0.274 0.000 1.332 267 H CB 0.247 29.995 29.762 -0.022 0.000 1.386 267 H HN 0.401 nan 8.280 nan 0.000 0.516 268 E N 0.812 121.038 120.200 0.043 0.000 2.072 268 E HA -0.087 4.262 4.350 -0.002 0.000 0.191 268 E C 2.463 179.036 176.600 -0.044 0.000 0.985 268 E CA 0.761 57.169 56.400 0.013 0.000 0.801 268 E CB -0.253 29.445 29.700 -0.003 0.000 0.750 268 E HN 0.414 nan 8.360 nan 0.000 0.452 269 A N 0.466 123.235 122.820 -0.085 0.000 1.940 269 A HA -0.197 4.122 4.320 -0.002 0.000 0.219 269 A C 2.059 179.558 177.584 -0.142 0.000 1.176 269 A CA 1.549 53.514 52.037 -0.121 0.000 0.631 269 A CB -1.120 17.801 19.000 -0.131 0.000 0.814 269 A HN 0.468 nan 8.150 nan 0.000 0.446 270 W N 0.542 121.590 121.300 -0.421 0.000 2.358 270 W HA -0.170 4.489 4.660 -0.002 0.000 0.303 270 W C 2.377 178.732 176.519 -0.274 0.000 1.208 270 W CA 1.903 58.957 57.345 -0.484 0.000 1.274 270 W CB -0.147 28.715 29.460 -0.996 0.000 1.138 270 W HN 0.313 nan 8.180 nan 0.000 0.515 271 R N 0.818 121.293 120.500 -0.043 0.000 2.073 271 R HA -0.188 4.151 4.340 -0.002 0.000 0.234 271 R C 1.924 178.076 176.300 -0.246 0.000 1.134 271 R CA 2.398 58.415 56.100 -0.138 0.000 0.952 271 R CB -0.799 29.545 30.300 0.073 0.000 0.850 271 R HN 0.387 nan 8.270 nan 0.000 0.433 272 I N -1.148 119.316 120.570 -0.175 0.000 3.735 272 I HA -0.005 4.164 4.170 -0.002 0.000 0.310 272 I C 1.919 177.921 176.117 -0.191 0.000 1.270 272 I CA 0.646 61.847 61.300 -0.165 0.000 1.207 272 I CB -0.630 37.288 38.000 -0.136 0.000 1.013 272 I HN 0.162 nan 8.210 nan 0.000 0.452 273 H N 2.918 121.783 119.070 -0.343 0.000 2.319 273 H HA -0.071 4.484 4.556 -0.001 0.000 0.297 273 H C -0.692 174.467 175.328 -0.282 0.000 1.097 273 H CA 2.483 58.331 56.048 -0.334 0.000 1.285 273 H CB -1.129 28.370 29.762 -0.439 0.000 1.368 273 H HN 0.233 nan 8.280 nan 0.000 0.495 274 P HA -0.142 nan 4.420 nan 0.000 0.216 274 P C 1.928 179.149 177.300 -0.132 0.000 1.150 274 P CA 1.025 64.058 63.100 -0.111 0.000 0.837 274 P CB -0.003 31.626 31.700 -0.119 0.000 0.786 275 I N -0.955 119.544 120.570 -0.119 0.000 2.142 275 I HA -0.200 3.969 4.170 -0.002 0.000 0.240 275 I C 2.365 178.473 176.117 -0.015 0.000 1.078 275 I CA 1.548 62.817 61.300 -0.052 0.000 1.343 275 I CB -1.398 36.568 38.000 -0.057 0.000 1.046 275 I HN -0.032 nan 8.210 nan 0.000 0.405 276 I N 0.246 120.757 120.570 -0.097 0.000 2.142 276 I HA -0.347 3.822 4.170 -0.002 0.000 0.240 276 I C 2.729 178.725 176.117 -0.201 0.000 1.078 276 I CA 1.394 62.659 61.300 -0.058 0.000 1.343 276 I CB -0.517 37.349 38.000 -0.223 0.000 1.046 276 I HN 0.367 nan 8.210 nan 0.000 0.405 277 Q N 1.092 120.666 119.800 -0.375 0.000 2.014 277 Q HA -0.276 4.063 4.340 -0.002 0.000 0.207 277 Q C 1.779 177.578 176.000 -0.335 0.000 0.993 277 Q CA 2.381 57.911 55.803 -0.455 0.000 0.850 277 Q CB -0.024 28.422 28.738 -0.486 0.000 0.916 277 Q HN 0.472 nan 8.270 nan 0.000 0.417 278 D N -0.351 119.936 120.400 -0.189 0.000 2.144 278 D HA -0.129 4.510 4.640 -0.002 0.000 0.200 278 D C 1.649 177.906 176.300 -0.072 0.000 0.978 278 D CA 0.681 54.616 54.000 -0.108 0.000 0.833 278 D CB -0.386 40.398 40.800 -0.027 0.000 0.961 278 D HN 0.261 nan 8.370 nan 0.000 0.470 279 F N 2.020 121.861 119.950 -0.182 0.000 2.102 279 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 279 F C 2.170 177.764 175.800 -0.343 0.000 1.105 279 F CA 1.432 59.289 58.000 -0.238 0.000 1.239 279 F CB 0.026 38.809 39.000 -0.362 0.000 0.991 279 F HN -0.142 nan 8.300 nan 0.000 0.474 280 E N -0.013 119.921 120.200 -0.444 0.000 2.106 280 E HA -0.148 4.201 4.350 -0.002 0.000 0.192 280 E C 2.331 178.678 176.600 -0.422 0.000 0.984 280 E CA 0.804 56.774 56.400 -0.716 0.000 0.806 280 E CB -0.356 28.636 29.700 -1.179 0.000 0.750 280 E HN 0.492 nan 8.360 nan 0.000 0.458 281 A N 1.182 123.826 122.820 -0.292 0.000 1.933 281 A HA -0.211 4.108 4.320 -0.002 0.000 0.218 281 A C 1.827 179.278 177.584 -0.221 0.000 1.175 281 A CA 1.268 53.234 52.037 -0.118 0.000 0.628 281 A CB -0.621 18.396 19.000 0.029 0.000 0.814 281 A HN 0.272 nan 8.150 nan 0.000 0.444 282 H N -0.396 118.493 119.070 -0.302 0.000 2.421 282 H HA -0.047 4.508 4.556 -0.002 0.000 0.298 282 H C 2.133 177.310 175.328 -0.253 0.000 1.087 282 H CA 1.577 57.405 56.048 -0.368 0.000 1.330 282 H CB 0.141 29.609 29.762 -0.489 0.000 1.388 282 H HN 0.340 nan 8.280 nan 0.000 0.526 283 R N 0.274 120.714 120.500 -0.101 0.000 2.066 283 R HA 0.120 4.459 4.340 -0.002 0.000 0.224 283 R C 2.440 178.814 176.300 0.123 0.000 1.122 283 R CA 0.913 57.027 56.100 0.024 0.000 0.974 283 R CB -1.029 29.353 30.300 0.138 0.000 0.871 283 R HN 0.218 nan 8.270 nan 0.000 0.435 284 A N 1.206 124.150 122.820 0.207 0.000 1.972 284 A HA -0.033 4.286 4.320 -0.002 0.000 0.219 284 A C 1.764 179.409 177.584 0.101 0.000 1.169 284 A CA 1.095 53.263 52.037 0.218 0.000 0.635 284 A CB -0.323 18.854 19.000 0.295 0.000 0.810 284 A HN 0.206 nan 8.150 nan 0.000 0.446 285 L N -1.016 120.217 121.223 0.016 0.000 3.017 285 L HA 0.273 4.612 4.340 -0.002 0.000 0.255 285 L C 2.087 178.988 176.870 0.051 0.000 1.247 285 L CA 0.171 54.987 54.840 -0.040 0.000 1.038 285 L CB 0.070 41.986 42.059 -0.239 0.000 1.380 285 L HN 0.348 nan 8.230 nan 0.000 0.548 286 A N 0.447 123.332 122.820 0.109 0.000 1.908 286 A HA -0.252 4.067 4.320 -0.002 0.000 0.218 286 A C 1.938 179.653 177.584 0.219 0.000 1.181 286 A CA 1.712 53.845 52.037 0.160 0.000 0.627 286 A CB -0.668 18.410 19.000 0.130 0.000 0.818 286 A HN 0.723 nan 8.150 nan 0.000 0.445 287 W N 0.942 122.282 121.300 0.067 0.000 2.358 287 W HA -0.154 4.504 4.660 -0.002 0.000 0.303 287 W C 1.822 178.411 176.519 0.117 0.000 1.208 287 W CA 2.035 59.425 57.345 0.077 0.000 1.274 287 W CB -0.132 29.364 29.460 0.061 0.000 1.138 287 W HN 0.407 nan 8.180 nan 0.000 0.515 288 E N -0.524 119.756 120.200 0.133 0.000 2.047 288 E HA -0.195 4.154 4.350 -0.002 0.000 0.191 288 E C 1.942 178.493 176.600 -0.083 0.000 0.987 288 E CA 1.752 58.110 56.400 -0.069 0.000 0.799 288 E CB -1.033 28.637 29.700 -0.050 0.000 0.752 288 E HN 0.309 nan 8.360 nan 0.000 0.449 289 F N 0.759 120.631 119.950 -0.130 0.000 2.186 289 F HA -0.164 4.362 4.527 -0.001 0.000 0.299 289 F C 2.120 177.901 175.800 -0.032 0.000 1.090 289 F CA 1.264 59.226 58.000 -0.063 0.000 1.307 289 F CB -0.054 38.940 39.000 -0.010 0.000 1.019 289 F HN -0.096 nan 8.300 nan 0.000 0.489 290 S N -0.332 115.360 115.700 -0.013 0.000 2.377 290 S HA -0.082 4.387 4.470 -0.002 0.000 0.223 290 S C 1.734 176.151 174.600 -0.304 0.000 1.030 290 S CA 1.127 59.250 58.200 -0.129 0.000 0.970 290 S CB -0.167 63.013 63.200 -0.033 0.000 0.830 290 S HN 0.392 nan 8.310 nan 0.000 0.473 291 E N 0.503 120.405 120.200 -0.496 0.000 2.276 291 E HA 0.074 4.423 4.350 -0.002 0.000 0.193 291 E C 0.172 176.134 176.600 -1.064 0.000 0.983 291 E CA 0.669 56.592 56.400 -0.795 0.000 0.861 291 E CB 0.059 29.084 29.700 -1.125 0.000 0.817 291 E HN 0.582 nan 8.360 nan 0.000 0.485 292 H N -0.359 118.440 119.070 -0.453 0.000 2.790 292 H HA 0.105 4.660 4.556 -0.002 0.000 0.232 292 H C 1.195 176.398 175.328 -0.209 0.000 1.313 292 H CA -0.200 55.660 56.048 -0.313 0.000 1.011 292 H CB 0.162 29.705 29.762 -0.365 0.000 2.105 292 H HN 0.195 nan 8.280 nan 0.000 0.580 293 H N 1.888 120.790 119.070 -0.281 0.000 2.289 293 H HA -0.137 4.418 4.556 -0.002 0.000 0.294 293 H C 0.468 175.693 175.328 -0.171 0.000 1.095 293 H CA 1.874 57.730 56.048 -0.321 0.000 1.256 293 H CB 0.389 29.849 29.762 -0.504 0.000 1.359 293 H HN 0.334 nan 8.280 nan 0.000 0.487 294 D N 0.318 120.741 120.400 0.039 0.000 2.371 294 D HA -0.062 4.577 4.640 -0.002 0.000 0.221 294 D C 1.568 177.859 176.300 -0.014 0.000 0.986 294 D CA 0.517 54.533 54.000 0.027 0.000 0.899 294 D CB -0.138 40.695 40.800 0.055 0.000 0.902 294 D HN 0.665 nan 8.370 nan 0.000 0.530 295 E N -0.041 120.155 120.200 -0.007 0.000 2.474 295 E HA 0.121 4.470 4.350 -0.002 0.000 0.194 295 E C 0.619 177.245 176.600 0.043 0.000 1.041 295 E CA -0.110 56.306 56.400 0.027 0.000 0.874 295 E CB 0.830 30.565 29.700 0.058 0.000 0.914 295 E HN 0.260 nan 8.360 nan 0.000 0.498 296 I N 2.182 122.752 120.570 0.000 0.000 2.496 296 I HA 0.058 4.227 4.170 -0.002 0.000 0.285 296 I C 0.609 176.743 176.117 0.028 0.000 1.080 296 I CA -0.689 60.638 61.300 0.046 0.000 1.404 296 I CB 0.719 38.683 38.000 -0.060 0.000 1.403 296 I HN 0.008 nan 8.210 nan 0.000 0.539 297 A N 8.539 131.409 122.820 0.083 0.000 2.584 297 A HA 0.047 4.366 4.320 -0.002 0.000 0.239 297 A C -1.433 176.162 177.584 0.019 0.000 1.043 297 A CA -0.668 51.397 52.037 0.046 0.000 0.756 297 A CB -0.446 18.587 19.000 0.055 0.000 0.963 297 A HN 0.606 nan 8.150 nan 0.000 0.511 298 P HA -0.277 nan 4.420 nan 0.000 0.218 298 P C 1.611 178.921 177.300 0.017 0.000 1.165 298 P CA 2.242 65.347 63.100 0.009 0.000 0.922 298 P CB -0.105 31.604 31.700 0.015 0.000 0.794 299 M N -2.368 117.248 119.600 0.026 0.000 2.117 299 M HA -0.138 4.341 4.480 -0.002 0.000 0.262 299 M C 2.112 178.433 176.300 0.035 0.000 1.065 299 M CA 1.485 56.806 55.300 0.034 0.000 1.114 299 M CB -0.875 31.750 32.600 0.041 0.000 1.361 299 M HN -0.041 nan 8.290 nan 0.000 0.408 300 L N 0.360 121.599 121.223 0.028 0.000 2.109 300 L HA -0.114 4.225 4.340 -0.002 0.000 0.207 300 L C 2.472 179.340 176.870 -0.003 0.000 1.086 300 L CA 1.772 56.618 54.840 0.011 0.000 0.760 300 L CB -0.708 41.349 42.059 -0.004 0.000 0.910 300 L HN 0.177 nan 8.230 nan 0.000 0.437 301 R N -0.398 120.094 120.500 -0.014 0.000 2.083 301 R HA -0.185 4.154 4.340 -0.002 0.000 0.237 301 R C 2.118 178.443 176.300 0.041 0.000 1.137 301 R CA 1.574 57.646 56.100 -0.046 0.000 0.951 301 R CB -0.407 29.811 30.300 -0.137 0.000 0.851 301 R HN 0.519 nan 8.270 nan 0.000 0.434 302 A N 0.559 123.406 122.820 0.045 0.000 1.902 302 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 302 A C 2.210 179.842 177.584 0.080 0.000 1.181 302 A CA 1.988 54.070 52.037 0.075 0.000 0.623 302 A CB -0.734 18.300 19.000 0.056 0.000 0.818 302 A HN 0.631 nan 8.150 nan 0.000 0.443 303 S N 0.147 115.881 115.700 0.056 0.000 2.370 303 S HA -0.139 4.330 4.470 -0.002 0.000 0.226 303 S C 1.902 176.525 174.600 0.038 0.000 1.033 303 S CA 1.589 59.818 58.200 0.047 0.000 1.011 303 S CB -0.756 62.472 63.200 0.047 0.000 0.852 303 S HN 0.446 nan 8.310 nan 0.000 0.457 304 L N 1.380 122.606 121.223 0.005 0.000 2.044 304 L HA -0.066 4.274 4.340 -0.002 0.000 0.205 304 L C 2.548 179.517 176.870 0.165 0.000 1.075 304 L CA 1.530 56.306 54.840 -0.107 0.000 0.747 304 L CB -0.768 41.110 42.059 -0.300 0.000 0.903 304 L HN 0.221 nan 8.230 nan 0.000 0.435 305 D N 0.399 120.980 120.400 0.302 0.000 2.190 305 D HA -0.185 4.454 4.640 -0.002 0.000 0.200 305 D C 2.060 178.485 176.300 0.208 0.000 0.992 305 D CA 1.553 55.773 54.000 0.367 0.000 0.854 305 D CB 0.054 41.048 40.800 0.323 0.000 0.936 305 D HN 0.341 nan 8.370 nan 0.000 0.462 306 A N -0.096 122.811 122.820 0.146 0.000 2.123 306 A HA -0.000 4.319 4.320 -0.002 0.000 0.214 306 A C 1.817 179.450 177.584 0.082 0.000 1.152 306 A CA 1.366 53.460 52.037 0.096 0.000 0.728 306 A CB -0.118 18.925 19.000 0.072 0.000 0.814 306 A HN 0.285 nan 8.150 nan 0.000 0.464 307 T N -3.662 110.963 114.554 0.119 0.000 3.174 307 T HA 0.255 4.604 4.350 -0.002 0.000 0.269 307 T C 1.117 175.814 174.700 -0.004 0.000 1.017 307 T CA 0.491 62.651 62.100 0.100 0.000 0.899 307 T CB 0.177 69.123 68.868 0.130 0.000 1.077 307 T HN -0.049 nan 8.240 nan 0.000 0.552 308 V N 1.693 121.547 119.914 -0.101 0.000 2.469 308 V HA -0.031 4.089 4.120 -0.002 0.000 0.251 308 V C 2.743 178.661 176.094 -0.294 0.000 1.064 308 V CA 2.202 64.227 62.300 -0.459 0.000 1.066 308 V CB -0.989 30.725 31.823 -0.183 0.000 0.667 308 V HN 0.718 nan 8.190 nan 0.000 0.461 309 G N -0.775 107.958 108.800 -0.112 0.000 2.813 309 G HA2 0.071 4.030 3.960 -0.002 0.000 0.209 309 G HA3 0.071 4.030 3.960 -0.002 0.000 0.209 309 G C 0.627 175.526 174.900 -0.001 0.000 1.150 309 G CA -0.358 44.712 45.100 -0.050 0.000 0.785 309 G HN 0.443 nan 8.290 nan 0.000 0.535 310 L N 2.529 123.770 121.223 0.029 0.000 2.601 310 L HA 0.110 4.449 4.340 -0.002 0.000 0.277 310 L C 1.293 178.282 176.870 0.199 0.000 1.219 310 L CA -0.054 54.861 54.840 0.125 0.000 0.915 310 L CB 0.193 42.391 42.059 0.232 0.000 1.160 310 L HN 0.172 nan 8.230 nan 0.000 0.494 311 T N 0.232 114.836 114.554 0.083 0.000 2.918 311 T HA 0.326 4.675 4.350 -0.002 0.000 0.283 311 T C -1.906 172.720 174.700 -0.123 0.000 1.001 311 T CA -1.975 60.159 62.100 0.056 0.000 1.041 311 T CB 1.751 70.625 68.868 0.010 0.000 1.028 311 T HN 0.288 nan 8.240 nan 0.000 0.511 312 P HA -0.013 nan 4.420 nan 0.000 0.218 312 P C 1.498 178.711 177.300 -0.145 0.000 1.149 312 P CA 0.813 63.794 63.100 -0.199 0.000 0.817 312 P CB 0.122 31.852 31.700 0.049 0.000 0.785 313 K N 0.942 121.290 120.400 -0.086 0.000 1.985 313 K HA -0.201 4.119 4.320 -0.002 0.000 0.210 313 K C 2.032 178.569 176.600 -0.107 0.000 1.047 313 K CA 1.882 58.124 56.287 -0.076 0.000 0.932 313 K CB -0.301 32.172 32.500 -0.045 0.000 0.716 313 K HN 0.168 nan 8.250 nan 0.000 0.439 314 E N -0.654 119.484 120.200 -0.104 0.000 2.268 314 E HA -0.233 4.116 4.350 -0.002 0.000 0.195 314 E C 1.967 178.482 176.600 -0.141 0.000 0.995 314 E CA 0.817 57.155 56.400 -0.103 0.000 0.836 314 E CB -0.479 29.180 29.700 -0.068 0.000 0.763 314 E HN 0.463 nan 8.360 nan 0.000 0.491 315 Y N 2.668 122.729 120.300 -0.397 0.000 2.163 315 Y HA -0.142 4.407 4.550 -0.001 0.000 0.288 315 Y C 1.613 177.319 175.900 -0.323 0.000 1.136 315 Y CA 1.900 59.691 58.100 -0.513 0.000 1.147 315 Y CB -0.202 37.552 38.460 -1.177 0.000 0.987 315 Y HN -0.087 nan 8.280 nan 0.000 0.509 316 D N 0.098 120.254 120.400 -0.406 0.000 2.144 316 D HA -0.174 4.466 4.640 -0.002 0.000 0.199 316 D C 2.011 178.132 176.300 -0.298 0.000 0.984 316 D CA 1.605 55.370 54.000 -0.392 0.000 0.834 316 D CB -0.277 40.406 40.800 -0.195 0.000 0.955 316 D HN 0.437 nan 8.370 nan 0.000 0.465 317 E N 1.187 121.257 120.200 -0.217 0.000 2.077 317 E HA -0.106 4.243 4.350 -0.002 0.000 0.193 317 E C 1.907 178.398 176.600 -0.181 0.000 0.989 317 E CA 1.484 57.787 56.400 -0.162 0.000 0.800 317 E CB -0.390 29.239 29.700 -0.117 0.000 0.746 317 E HN 0.143 nan 8.360 nan 0.000 0.452 318 A N 0.851 123.543 122.820 -0.214 0.000 1.883 318 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 318 A C 2.276 179.715 177.584 -0.241 0.000 1.186 318 A CA 1.840 53.754 52.037 -0.205 0.000 0.624 318 A CB -0.545 18.342 19.000 -0.188 0.000 0.822 318 A HN 0.239 nan 8.150 nan 0.000 0.444 319 R N -1.157 119.136 120.500 -0.345 0.000 2.096 319 R HA -0.107 4.232 4.340 -0.002 0.000 0.235 319 R C 2.522 178.693 176.300 -0.215 0.000 1.127 319 R CA 1.417 57.327 56.100 -0.317 0.000 0.968 319 R CB -0.310 29.733 30.300 -0.429 0.000 0.861 319 R HN 0.576 nan 8.270 nan 0.000 0.440 320 R N 1.059 121.441 120.500 -0.196 0.000 2.083 320 R HA -0.123 4.216 4.340 -0.002 0.000 0.237 320 R C 2.159 178.390 176.300 -0.115 0.000 1.137 320 R CA 1.508 57.525 56.100 -0.137 0.000 0.951 320 R CB -0.214 30.014 30.300 -0.121 0.000 0.851 320 R HN 0.188 nan 8.270 nan 0.000 0.434 321 I N -0.088 120.410 120.570 -0.120 0.000 2.315 321 I HA -0.165 4.004 4.170 -0.002 0.000 0.248 321 I C 2.460 178.515 176.117 -0.103 0.000 1.117 321 I CA 1.299 62.540 61.300 -0.098 0.000 1.404 321 I CB -0.648 37.294 38.000 -0.096 0.000 1.071 321 I HN 0.413 nan 8.210 nan 0.000 0.419 322 G N 0.950 109.671 108.800 -0.132 0.000 2.446 322 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.217 322 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.217 322 G C 1.805 176.638 174.900 -0.111 0.000 1.168 322 G CA 0.540 45.559 45.100 -0.135 0.000 0.771 322 G HN 0.292 nan 8.290 nan 0.000 0.551 323 R N -0.131 120.303 120.500 -0.109 0.000 2.091 323 R HA -0.049 4.290 4.340 -0.002 0.000 0.238 323 R C 2.663 178.926 176.300 -0.063 0.000 1.136 323 R CA 1.311 57.358 56.100 -0.088 0.000 0.959 323 R CB -0.355 29.895 30.300 -0.084 0.000 0.856 323 R HN 0.338 nan 8.270 nan 0.000 0.437 324 R N 0.583 121.048 120.500 -0.059 0.000 2.105 324 R HA -0.121 4.218 4.340 -0.002 0.000 0.239 324 R C 2.206 178.490 176.300 -0.026 0.000 1.135 324 R CA 1.738 57.815 56.100 -0.038 0.000 0.967 324 R CB -0.476 29.800 30.300 -0.039 0.000 0.861 324 R HN 0.310 nan 8.270 nan 0.000 0.442 325 G N 0.428 109.205 108.800 -0.038 0.000 2.402 325 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.216 325 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.216 325 G C 1.348 176.251 174.900 0.004 0.000 1.162 325 G CA 0.557 45.642 45.100 -0.024 0.000 0.777 325 G HN 0.305 nan 8.290 nan 0.000 0.539 326 R N -0.057 120.435 120.500 -0.013 0.000 2.091 326 R HA 0.005 4.344 4.340 -0.002 0.000 0.238 326 R C 2.795 179.116 176.300 0.035 0.000 1.136 326 R CA 1.058 57.163 56.100 0.008 0.000 0.959 326 R CB -0.295 29.973 30.300 -0.053 0.000 0.856 326 R HN 0.263 nan 8.270 nan 0.000 0.437 327 R N 0.817 121.325 120.500 0.013 0.000 2.070 327 R HA -0.138 4.201 4.340 -0.002 0.000 0.233 327 R C 2.164 178.497 176.300 0.056 0.000 1.137 327 R CA 1.558 57.674 56.100 0.026 0.000 0.945 327 R CB -0.210 30.094 30.300 0.007 0.000 0.845 327 R HN 0.367 nan 8.270 nan 0.000 0.430 328 E N 0.521 120.750 120.200 0.048 0.000 2.150 328 E HA -0.181 4.168 4.350 -0.002 0.000 0.193 328 E C 1.925 178.581 176.600 0.093 0.000 0.985 328 E CA 0.637 57.072 56.400 0.058 0.000 0.814 328 E CB -0.055 29.669 29.700 0.040 0.000 0.752 328 E HN 0.089 nan 8.360 nan 0.000 0.466 329 L N 0.649 121.946 121.223 0.124 0.000 2.046 329 L HA -0.033 4.306 4.340 -0.002 0.000 0.208 329 L C 2.163 179.207 176.870 0.291 0.000 1.077 329 L CA 2.149 57.107 54.840 0.197 0.000 0.747 329 L CB -0.913 41.299 42.059 0.256 0.000 0.896 329 L HN 0.059 nan 8.230 nan 0.000 0.432 330 G N -1.002 107.964 108.800 0.276 0.000 2.442 330 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.219 330 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.219 330 G C 1.427 176.489 174.900 0.270 0.000 1.141 330 G CA 0.869 46.163 45.100 0.323 0.000 0.763 330 G HN 0.563 nan 8.290 nan 0.000 0.554 331 E N -0.116 120.180 120.200 0.159 0.000 2.118 331 E HA -0.096 4.253 4.350 -0.002 0.000 0.195 331 E C 2.634 179.285 176.600 0.085 0.000 0.992 331 E CA 0.866 57.329 56.400 0.106 0.000 0.804 331 E CB -0.124 29.616 29.700 0.067 0.000 0.741 331 E HN 0.317 nan 8.360 nan 0.000 0.458 332 V N 0.476 120.420 119.914 0.050 0.000 2.594 332 V HA -0.215 3.904 4.120 -0.002 0.000 0.253 332 V C 1.425 177.420 176.094 -0.165 0.000 1.069 332 V CA 1.456 63.703 62.300 -0.087 0.000 1.082 332 V CB -0.439 31.273 31.823 -0.186 0.000 0.680 332 V HN 0.236 nan 8.190 nan 0.000 0.469 333 F N -0.077 119.918 119.950 0.075 0.000 2.773 333 F HA 0.120 4.646 4.527 -0.002 0.000 0.304 333 F C 1.988 177.815 175.800 0.045 0.000 1.129 333 F CA 0.284 58.324 58.000 0.066 0.000 1.378 333 F CB -0.163 38.887 39.000 0.083 0.000 1.095 333 F HN 0.231 nan 8.300 nan 0.000 0.565 334 E N -0.449 119.844 120.200 0.155 0.000 2.385 334 E HA 0.040 4.389 4.350 -0.002 0.000 0.194 334 E C 2.130 178.767 176.600 0.061 0.000 1.013 334 E CA 0.588 57.048 56.400 0.100 0.000 0.866 334 E CB 0.096 29.840 29.700 0.074 0.000 0.832 334 E HN 0.418 nan 8.360 nan 0.000 0.500 335 G N 0.629 109.455 108.800 0.043 0.000 3.228 335 G HA2 0.273 4.232 3.960 -0.002 0.000 0.245 335 G HA3 0.273 4.232 3.960 -0.002 0.000 0.245 335 G C 0.049 174.958 174.900 0.016 0.000 1.051 335 G CA -0.040 45.071 45.100 0.019 0.000 0.809 335 G HN -0.033 nan 8.290 nan 0.000 0.531 336 V N 0.110 120.048 119.914 0.040 0.000 3.087 336 V HA 0.285 4.404 4.120 -0.002 0.000 0.306 336 V C -0.273 175.922 176.094 0.170 0.000 1.187 336 V CA -0.710 61.621 62.300 0.051 0.000 0.999 336 V CB 2.363 34.171 31.823 -0.025 0.000 1.049 336 V HN 0.044 nan 8.190 nan 0.000 0.431 337 D N 1.060 121.569 120.400 0.183 0.000 2.149 337 D HA 0.054 4.693 4.640 -0.002 0.000 0.206 337 D C 0.436 176.996 176.300 0.432 0.000 0.967 337 D CA 1.673 55.869 54.000 0.327 0.000 0.848 337 D CB 0.692 41.739 40.800 0.411 0.000 0.998 337 D HN 0.510 nan 8.370 nan 0.000 0.474 338 V N -1.986 118.083 119.914 0.258 0.000 3.114 338 V HA 0.517 4.636 4.120 -0.002 0.000 0.308 338 V C -0.843 175.301 176.094 0.083 0.000 1.168 338 V CA -1.156 61.269 62.300 0.208 0.000 1.015 338 V CB 2.355 34.178 31.823 -0.000 0.000 1.050 338 V HN -0.130 nan 8.190 nan 0.000 0.433 339 L N 2.481 123.731 121.223 0.045 0.000 2.344 339 L HA 0.700 5.039 4.340 -0.002 0.000 0.272 339 L C -0.853 175.943 176.870 -0.124 0.000 1.035 339 L CA -0.760 54.023 54.840 -0.095 0.000 0.807 339 L CB 1.768 43.719 42.059 -0.180 0.000 1.237 339 L HN 0.629 nan 8.230 nan 0.000 0.442 340 L N 1.463 122.607 121.223 -0.132 0.000 2.376 340 L HA 0.691 5.030 4.340 -0.002 0.000 0.275 340 L C -0.381 176.374 176.870 -0.192 0.000 0.987 340 L CA 0.424 55.180 54.840 -0.140 0.000 0.828 340 L CB 1.836 43.838 42.059 -0.096 0.000 1.249 340 L HN 0.676 nan 8.230 nan 0.000 0.409 341 T N 2.412 116.838 114.554 -0.214 0.000 2.681 341 T HA 0.518 4.867 4.350 -0.002 0.000 0.296 341 T C -1.100 173.466 174.700 -0.223 0.000 1.157 341 T CA -0.407 61.532 62.100 -0.269 0.000 1.025 341 T CB 0.445 69.256 68.868 -0.094 0.000 1.441 341 T HN 0.277 nan 8.240 nan 0.000 0.504 342 Y N 1.027 121.304 120.300 -0.039 0.000 2.397 342 Y HA 0.294 4.843 4.550 -0.002 0.000 0.335 342 Y C 1.942 177.834 175.900 -0.013 0.000 1.213 342 Y CA -0.131 57.912 58.100 -0.094 0.000 1.391 342 Y CB 0.708 38.984 38.460 -0.306 0.000 1.293 342 Y HN 0.509 nan 8.280 nan 0.000 0.557 343 S N 0.765 116.551 115.700 0.142 0.000 2.486 343 S HA 0.423 4.892 4.470 -0.002 0.000 0.220 343 S C 0.357 175.021 174.600 0.108 0.000 1.011 343 S CA 0.427 58.688 58.200 0.102 0.000 0.921 343 S CB 0.180 63.407 63.200 0.044 0.000 0.785 343 S HN 0.744 nan 8.310 nan 0.000 0.517 344 A N 0.716 123.591 122.820 0.091 0.000 2.564 344 A HA 0.633 4.952 4.320 -0.002 0.000 0.291 344 A C -2.711 174.861 177.584 -0.021 0.000 1.102 344 A CA -1.022 51.083 52.037 0.112 0.000 0.660 344 A CB -0.057 19.009 19.000 0.111 0.000 1.283 344 A HN -0.079 nan 8.150 nan 0.000 0.430 345 P HA 0.182 nan 4.420 nan 0.000 0.223 345 P C 0.814 178.065 177.300 -0.081 0.000 1.151 345 P CA 1.927 65.015 63.100 -0.019 0.000 0.787 345 P CB 0.256 32.094 31.700 0.229 0.000 0.788 346 G N -2.231 106.598 108.800 0.048 0.000 2.404 346 G HA2 0.193 4.153 3.960 -0.002 0.000 0.253 346 G HA3 0.193 4.153 3.960 -0.002 0.000 0.253 346 G C -1.007 173.944 174.900 0.086 0.000 1.253 346 G CA -0.137 44.977 45.100 0.023 0.000 0.917 346 G HN 0.018 nan 8.290 nan 0.000 0.480 347 T N -0.289 114.256 114.554 -0.014 0.000 2.900 347 T HA 0.565 4.914 4.350 -0.002 0.000 0.307 347 T C 0.930 175.451 174.700 -0.299 0.000 1.065 347 T CA 0.721 62.758 62.100 -0.105 0.000 1.105 347 T CB 1.061 69.849 68.868 -0.133 0.000 0.979 347 T HN 2.059 nan 8.240 nan 0.000 0.544 348 A N 3.812 126.271 122.820 -0.602 0.000 2.567 348 A HA 0.396 4.715 4.320 -0.002 0.000 0.240 348 A C -2.029 175.395 177.584 -0.266 0.000 1.053 348 A CA -1.000 50.440 52.037 -0.995 0.000 0.755 348 A CB -0.956 17.630 19.000 -0.690 0.000 0.978 348 A HN 0.714 nan 8.150 nan 0.000 0.507 349 P HA 0.291 nan 4.420 nan 0.000 0.272 349 P C -0.075 177.216 177.300 -0.015 0.000 1.223 349 P CA 0.169 63.258 63.100 -0.019 0.000 0.784 349 P CB 0.634 32.325 31.700 -0.015 0.000 0.923 350 A N 2.703 125.421 122.820 -0.170 0.000 2.462 350 A HA 0.064 4.383 4.320 -0.002 0.000 0.243 350 A C 1.442 178.892 177.584 -0.224 0.000 1.076 350 A CA -0.003 51.739 52.037 -0.491 0.000 0.773 350 A CB 0.040 18.801 19.000 -0.397 0.000 1.010 350 A HN 0.438 nan 8.150 nan 0.000 0.493 351 K N 1.947 122.225 120.400 -0.204 0.000 2.113 351 K HA -0.205 4.114 4.320 -0.002 0.000 0.208 351 K C 2.161 178.720 176.600 -0.069 0.000 1.047 351 K CA 1.638 57.872 56.287 -0.088 0.000 0.928 351 K CB -0.771 31.691 32.500 -0.063 0.000 0.716 351 K HN 0.834 nan 8.250 nan 0.000 0.446 352 A N 1.413 124.180 122.820 -0.089 0.000 2.032 352 A HA -0.145 4.174 4.320 -0.002 0.000 0.221 352 A C 2.142 179.703 177.584 -0.038 0.000 1.165 352 A CA 1.239 53.242 52.037 -0.058 0.000 0.645 352 A CB -0.633 18.330 19.000 -0.063 0.000 0.807 352 A HN 0.242 nan 8.150 nan 0.000 0.453 353 L N -1.635 119.564 121.223 -0.041 0.000 2.551 353 L HA 0.083 4.422 4.340 -0.002 0.000 0.228 353 L C 1.576 178.447 176.870 0.001 0.000 1.153 353 L CA 0.339 55.170 54.840 -0.016 0.000 0.851 353 L CB -0.629 41.423 42.059 -0.011 0.000 0.959 353 L HN 0.561 nan 8.230 nan 0.000 0.451 354 A N 0.498 123.317 122.820 -0.002 0.000 2.687 354 A HA -0.198 4.121 4.320 -0.002 0.000 0.299 354 A C 0.533 178.135 177.584 0.030 0.000 1.497 354 A CA 0.935 52.978 52.037 0.012 0.000 0.751 354 A CB -1.743 17.264 19.000 0.010 0.000 1.048 354 A HN 0.426 nan 8.150 nan 0.000 0.464 355 S N -1.337 114.387 115.700 0.040 0.000 2.540 355 S HA 0.689 5.158 4.470 -0.002 0.000 0.275 355 S C 0.838 175.498 174.600 0.100 0.000 1.123 355 S CA 0.659 58.899 58.200 0.068 0.000 0.907 355 S CB 1.524 64.766 63.200 0.070 0.000 1.081 355 S HN 1.511 nan 8.310 nan 0.000 0.476 356 T N 0.576 115.209 114.554 0.132 0.000 3.107 356 T HA 0.546 4.895 4.350 -0.002 0.000 0.249 356 T C 1.051 175.936 174.700 0.308 0.000 1.096 356 T CA 0.398 62.615 62.100 0.195 0.000 1.012 356 T CB -0.695 68.267 68.868 0.157 0.000 0.977 356 T HN 1.843 nan 8.240 nan 0.000 0.527 357 G N 0.988 109.941 108.800 0.255 0.000 2.650 357 G HA2 0.008 3.967 3.960 -0.002 0.000 0.686 357 G HA3 0.008 3.967 3.960 -0.002 0.000 0.686 357 G C -1.272 173.759 174.900 0.219 0.000 1.205 357 G CA -0.670 44.620 45.100 0.318 0.000 0.781 357 G HN 0.393 nan 8.290 nan 0.000 0.648 358 D N 1.472 121.997 120.400 0.209 0.000 2.343 358 D HA 0.473 5.112 4.640 -0.002 0.000 0.255 358 D C -1.022 175.376 176.300 0.163 0.000 1.187 358 D CA -1.943 52.153 54.000 0.160 0.000 0.875 358 D CB 1.451 42.344 40.800 0.155 0.000 1.136 358 D HN 0.069 nan 8.370 nan 0.000 0.469 359 P HA 0.049 nan 4.420 nan 0.000 0.253 359 P C 0.927 178.268 177.300 0.068 0.000 1.260 359 P CA 0.133 63.282 63.100 0.081 0.000 0.800 359 P CB -0.034 31.680 31.700 0.024 0.000 1.162 360 R N -0.830 119.704 120.500 0.057 0.000 2.200 360 R HA -0.157 4.182 4.340 -0.002 0.000 0.234 360 R C 0.719 177.037 176.300 0.031 0.000 1.127 360 R CA 1.544 57.679 56.100 0.059 0.000 0.989 360 R CB -1.357 28.929 30.300 -0.024 0.000 0.869 360 R HN 0.229 nan 8.270 nan 0.000 0.459 361 Y N 0.253 120.715 120.300 0.270 0.000 2.468 361 Y HA 0.281 4.831 4.550 -0.001 0.000 0.268 361 Y C 1.263 177.393 175.900 0.382 0.000 1.177 361 Y CA -0.247 58.040 58.100 0.312 0.000 1.265 361 Y CB 0.312 38.930 38.460 0.264 0.000 1.103 361 Y HN 0.157 nan 8.280 nan 0.000 0.522 362 N N -0.126 118.789 118.700 0.359 0.000 2.503 362 N HA -0.008 4.731 4.740 -0.002 0.000 0.210 362 N C 1.957 177.572 175.510 0.175 0.000 1.077 362 N CA 0.261 53.518 53.050 0.346 0.000 0.855 362 N CB -0.066 38.551 38.487 0.216 0.000 1.323 362 N HN 0.375 nan 8.380 nan 0.000 0.452 363 R N 1.573 122.049 120.500 -0.040 0.000 2.103 363 R HA -0.109 4.230 4.340 -0.002 0.000 0.242 363 R C 2.058 178.211 176.300 -0.244 0.000 1.142 363 R CA 1.212 57.104 56.100 -0.346 0.000 0.960 363 R CB -0.872 28.875 30.300 -0.922 0.000 0.858 363 R HN 0.086 nan 8.270 nan 0.000 0.439 364 L N 0.880 121.954 121.223 -0.249 0.000 1.971 364 L HA -0.135 4.204 4.340 -0.002 0.000 0.215 364 L C 2.103 178.772 176.870 -0.335 0.000 1.072 364 L CA 1.890 56.494 54.840 -0.393 0.000 0.758 364 L CB -0.724 40.895 42.059 -0.734 0.000 0.889 364 L HN 0.324 nan 8.230 nan 0.000 0.433 365 W N -0.715 120.670 121.300 0.142 0.000 2.350 365 W HA -0.152 4.507 4.660 -0.001 0.000 0.289 365 W C 2.403 178.989 176.519 0.111 0.000 1.215 365 W CA 1.078 58.505 57.345 0.137 0.000 1.236 365 W CB -1.283 28.264 29.460 0.145 0.000 1.130 365 W HN 0.079 nan 8.180 nan 0.000 0.541 366 T N 1.153 115.853 114.554 0.242 0.000 2.821 366 T HA -0.165 4.184 4.350 -0.002 0.000 0.267 366 T C 1.758 176.497 174.700 0.065 0.000 1.046 366 T CA 1.293 63.499 62.100 0.177 0.000 1.139 366 T CB -0.445 68.519 68.868 0.159 0.000 0.871 366 T HN 0.010 nan 8.240 nan 0.000 0.454 367 L N 0.797 122.041 121.223 0.036 0.000 2.072 367 L HA 0.088 4.427 4.340 -0.002 0.000 0.205 367 L C 2.078 178.881 176.870 -0.112 0.000 1.079 367 L CA 1.627 56.419 54.840 -0.081 0.000 0.752 367 L CB -0.576 41.461 42.059 -0.037 0.000 0.906 367 L HN 0.127 nan 8.230 nan 0.000 0.436 368 M N -0.807 118.791 119.600 -0.004 0.000 2.254 368 M HA 0.132 4.611 4.480 -0.002 0.000 0.265 368 M C 1.880 178.249 176.300 0.114 0.000 1.066 368 M CA 1.231 56.561 55.300 0.051 0.000 1.123 368 M CB -1.491 31.212 32.600 0.170 0.000 1.388 368 M HN 0.512 nan 8.290 nan 0.000 0.425 369 G N 0.332 109.252 108.800 0.199 0.000 2.213 369 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.236 369 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.236 369 G C 0.095 175.296 174.900 0.501 0.000 0.991 369 G CA 0.195 45.529 45.100 0.390 0.000 0.629 369 G HN 0.476 nan 8.290 nan 0.000 0.517 370 N N 2.723 121.681 118.700 0.431 0.000 2.395 370 N HA 0.403 5.142 4.740 -0.002 0.000 0.246 370 N C -2.099 173.512 175.510 0.168 0.000 1.246 370 N CA 0.022 53.251 53.050 0.298 0.000 0.879 370 N CB 0.699 39.382 38.487 0.327 0.000 1.098 370 N HN 0.267 nan 8.380 nan 0.000 0.444 371 P HA 0.174 nan 4.420 nan 0.000 0.281 371 P C -0.796 176.499 177.300 -0.008 0.000 1.252 371 P CA -0.269 62.835 63.100 0.006 0.000 0.778 371 P CB 0.513 32.189 31.700 -0.039 0.000 0.895 372 C N 3.108 122.402 119.300 -0.010 0.000 2.561 372 C HA 0.667 5.126 4.460 -0.002 0.000 0.319 372 C C 0.021 174.972 174.990 -0.065 0.000 1.198 372 C CA -0.508 58.474 59.018 -0.059 0.000 1.665 372 C CB 1.748 29.459 27.740 -0.048 0.000 2.258 372 C HN 0.353 nan 8.230 nan 0.000 0.493 373 V N 2.535 122.403 119.914 -0.078 0.000 2.577 373 V HA 0.403 4.522 4.120 -0.002 0.000 0.303 373 V C -0.439 175.617 176.094 -0.065 0.000 1.042 373 V CA -0.409 61.849 62.300 -0.070 0.000 0.872 373 V CB 1.930 33.724 31.823 -0.049 0.000 0.998 373 V HN 0.892 nan 8.190 nan 0.000 0.423 374 N N 3.084 121.746 118.700 -0.064 0.000 2.499 374 N HA 0.525 5.264 4.740 -0.002 0.000 0.281 374 N C -1.073 174.419 175.510 -0.029 0.000 1.098 374 N CA -0.133 52.892 53.050 -0.041 0.000 0.979 374 N CB 1.537 40.006 38.487 -0.031 0.000 1.121 374 N HN 0.426 nan 8.380 nan 0.000 0.466 375 V N 5.108 125.010 119.914 -0.020 0.000 2.409 375 V HA 0.409 4.528 4.120 -0.002 0.000 0.290 375 V C -2.230 173.857 176.094 -0.011 0.000 1.017 375 V CA -1.695 60.596 62.300 -0.016 0.000 0.841 375 V CB 1.517 33.333 31.823 -0.012 0.000 1.003 375 V HN 0.755 nan 8.190 nan 0.000 0.426 376 P HA 0.155 nan 4.420 nan 0.000 0.267 376 P C 0.394 177.683 177.300 -0.019 0.000 1.205 376 P CA 0.416 63.511 63.100 -0.009 0.000 0.765 376 P CB 1.309 33.005 31.700 -0.007 0.000 0.828 377 V N 3.494 123.396 119.914 -0.020 0.000 2.870 377 V HA 0.174 4.293 4.120 -0.002 0.000 0.232 377 V C 0.729 176.806 176.094 -0.028 0.000 1.161 377 V CA 1.048 63.334 62.300 -0.023 0.000 1.204 377 V CB -0.280 31.533 31.823 -0.017 0.000 1.003 377 V HN 0.399 nan 8.190 nan 0.000 0.499 378 L N -1.163 120.041 121.223 -0.032 0.000 2.656 378 L HA 0.708 5.047 4.340 -0.002 0.000 0.252 378 L C -1.518 175.317 176.870 -0.058 0.000 1.129 378 L CA -0.837 53.980 54.840 -0.039 0.000 0.962 378 L CB 1.372 43.414 42.059 -0.030 0.000 1.565 378 L HN 0.103 nan 8.230 nan 0.000 0.389 379 K N 0.163 120.526 120.400 -0.062 0.000 2.464 379 K HA 0.793 5.112 4.320 -0.002 0.000 0.253 379 K C -1.517 175.044 176.600 -0.065 0.000 0.933 379 K CA -0.748 55.489 56.287 -0.084 0.000 0.801 379 K CB 3.037 35.475 32.500 -0.104 0.000 1.271 379 K HN 0.393 nan 8.250 nan 0.000 0.430 380 V N 1.434 121.303 119.914 -0.074 0.000 2.444 380 V HA 0.433 4.552 4.120 -0.002 0.000 0.294 380 V C 0.860 176.909 176.094 -0.075 0.000 1.022 380 V CA -0.182 62.082 62.300 -0.061 0.000 0.850 380 V CB 1.225 33.017 31.823 -0.052 0.000 0.992 380 V HN 1.065 nan 8.190 nan 0.000 0.426 381 G N 3.571 112.337 108.800 -0.056 0.000 2.203 381 G HA2 -0.016 3.943 3.960 -0.002 0.000 0.263 381 G HA3 -0.016 3.943 3.960 -0.002 0.000 0.263 381 G C 1.216 176.072 174.900 -0.072 0.000 1.012 381 G CA 0.939 46.005 45.100 -0.056 0.000 0.749 381 G HN 2.331 nan 8.290 nan 0.000 0.512 382 G N -2.354 106.404 108.800 -0.070 0.000 2.199 382 G HA2 -0.156 3.804 3.960 -0.002 0.000 0.254 382 G HA3 -0.156 3.804 3.960 -0.002 0.000 0.254 382 G C 0.267 175.099 174.900 -0.114 0.000 0.982 382 G CA 0.441 45.502 45.100 -0.064 0.000 0.632 382 G HN 1.205 nan 8.290 nan 0.000 0.529 383 L N 1.503 122.628 121.223 -0.163 0.000 2.276 383 L HA 0.433 4.772 4.340 -0.002 0.000 0.286 383 L C -1.877 174.880 176.870 -0.189 0.000 1.061 383 L CA -1.901 52.813 54.840 -0.210 0.000 0.807 383 L CB 0.651 42.539 42.059 -0.285 0.000 1.177 383 L HN -0.110 nan 8.230 nan 0.000 0.429 384 P HA 0.154 nan 4.420 nan 0.000 0.268 384 P C -0.561 176.706 177.300 -0.056 0.000 1.208 384 P CA 0.151 63.136 63.100 -0.191 0.000 0.777 384 P CB 0.775 32.320 31.700 -0.259 0.000 0.875 385 I N 1.349 121.899 120.570 -0.033 0.000 2.619 385 I HA 0.567 4.736 4.170 -0.002 0.000 0.292 385 I C 0.522 176.648 176.117 0.014 0.000 1.100 385 I CA -0.152 61.157 61.300 0.014 0.000 1.043 385 I CB 1.745 39.745 38.000 0.000 0.000 1.239 385 I HN 0.464 nan 8.210 nan 0.000 0.420 386 G N 4.355 113.177 108.800 0.037 0.000 2.798 386 G HA2 0.814 4.773 3.960 -0.002 0.000 0.286 386 G HA3 0.814 4.773 3.960 -0.002 0.000 0.286 386 G C -1.152 173.764 174.900 0.026 0.000 1.389 386 G CA -0.521 44.592 45.100 0.022 0.000 0.894 386 G HN 0.538 nan 8.290 nan 0.000 0.488 387 V N -2.389 117.527 119.914 0.004 0.000 3.102 387 V HA 0.890 5.009 4.120 -0.002 0.000 0.312 387 V C -0.830 175.245 176.094 -0.031 0.000 1.135 387 V CA -1.004 61.287 62.300 -0.014 0.000 1.022 387 V CB 1.427 33.226 31.823 -0.040 0.000 1.056 387 V HN 1.111 nan 8.190 nan 0.000 0.436 388 Q N 0.856 120.620 119.800 -0.060 0.000 2.365 388 Q HA 0.843 5.182 4.340 -0.002 0.000 0.269 388 Q C -1.655 174.267 176.000 -0.129 0.000 1.061 388 Q CA -0.932 54.819 55.803 -0.087 0.000 0.816 388 Q CB 2.467 31.147 28.738 -0.096 0.000 1.325 388 Q HN 0.622 nan 8.270 nan 0.000 0.446 389 V N 3.746 123.593 119.914 -0.111 0.000 2.427 389 V HA 0.487 4.606 4.120 -0.002 0.000 0.286 389 V C -0.267 175.741 176.094 -0.143 0.000 1.034 389 V CA -0.517 61.717 62.300 -0.110 0.000 0.893 389 V CB 1.035 32.819 31.823 -0.065 0.000 0.982 389 V HN 0.709 nan 8.190 nan 0.000 0.452 390 I N 3.958 124.437 120.570 -0.151 0.000 2.466 390 I HA 0.779 4.948 4.170 -0.002 0.000 0.289 390 I C 0.145 176.309 176.117 0.078 0.000 1.026 390 I CA -0.475 60.749 61.300 -0.128 0.000 1.078 390 I CB 1.919 39.690 38.000 -0.381 0.000 1.249 390 I HN 0.688 nan 8.210 nan 0.000 0.429 391 A N 5.955 128.765 122.820 -0.016 0.000 2.346 391 A HA 0.686 5.005 4.320 -0.002 0.000 0.313 391 A C -0.166 177.024 177.584 -0.658 0.000 1.140 391 A CA -0.757 51.191 52.037 -0.148 0.000 0.826 391 A CB 1.301 20.259 19.000 -0.071 0.000 1.332 391 A HN 0.779 nan 8.150 nan 0.000 0.457 392 R N -0.156 119.598 120.500 -1.244 0.000 2.756 392 R HA 0.067 4.406 4.340 -0.002 0.000 0.264 392 R C -0.523 175.569 176.300 -0.347 0.000 1.026 392 R CA -0.062 55.349 56.100 -1.148 0.000 1.121 392 R CB 0.048 29.920 30.300 -0.714 0.000 0.999 392 R HN 0.627 nan 8.270 nan 0.000 0.449 393 F N 2.610 122.415 119.950 -0.241 0.000 2.623 393 F HA 0.056 4.583 4.527 0.000 0.000 0.383 393 F C 1.335 177.101 175.800 -0.056 0.000 1.077 393 F CA 2.086 60.045 58.000 -0.068 0.000 1.268 393 F CB 0.458 39.462 39.000 0.007 0.000 1.053 393 F HN 0.831 nan 8.300 nan 0.000 0.571 394 G N 3.765 112.173 108.800 -0.653 0.000 2.179 394 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.260 394 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.260 394 G C 0.463 175.235 174.900 -0.213 0.000 0.977 394 G CA 0.356 45.216 45.100 -0.400 0.000 0.641 394 G HN 0.718 nan 8.290 nan 0.000 0.533 395 N N 0.852 119.444 118.700 -0.179 0.000 2.451 395 N HA 0.394 5.133 4.740 -0.002 0.000 0.264 395 N C 1.157 176.634 175.510 -0.056 0.000 1.167 395 N CA 0.360 53.349 53.050 -0.102 0.000 0.898 395 N CB 0.176 38.617 38.487 -0.076 0.000 1.176 395 N HN 0.366 nan 8.380 nan 0.000 0.507 396 D N 0.213 120.571 120.400 -0.069 0.000 2.116 396 D HA -0.213 4.426 4.640 -0.002 0.000 0.193 396 D C 1.880 178.244 176.300 0.107 0.000 0.998 396 D CA 1.554 55.583 54.000 0.048 0.000 0.836 396 D CB -0.074 40.847 40.800 0.201 0.000 0.951 396 D HN 0.369 nan 8.370 nan 0.000 0.449 397 A N 0.346 123.170 122.820 0.006 0.000 1.892 397 A HA -0.288 4.031 4.320 -0.002 0.000 0.218 397 A C 2.078 179.731 177.584 0.115 0.000 1.188 397 A CA 2.166 54.230 52.037 0.045 0.000 0.631 397 A CB -1.020 17.908 19.000 -0.120 0.000 0.822 397 A HN 0.389 nan 8.150 nan 0.000 0.447 398 H N -0.008 119.051 119.070 -0.018 0.000 2.421 398 H HA 0.106 4.661 4.556 -0.002 0.000 0.298 398 H C 2.081 177.424 175.328 0.025 0.000 1.087 398 H CA 1.462 57.507 56.048 -0.005 0.000 1.330 398 H CB -0.327 29.414 29.762 -0.036 0.000 1.388 398 H HN 0.384 nan 8.280 nan 0.000 0.526 399 A N 0.395 123.173 122.820 -0.069 0.000 1.898 399 A HA -0.065 4.254 4.320 -0.002 0.000 0.216 399 A C 2.541 180.103 177.584 -0.036 0.000 1.181 399 A CA 1.405 53.376 52.037 -0.110 0.000 0.620 399 A CB -0.792 18.180 19.000 -0.047 0.000 0.819 399 A HN 0.455 nan 8.150 nan 0.000 0.442 400 L N -0.816 120.439 121.223 0.053 0.000 2.056 400 L HA -0.154 4.185 4.340 -0.002 0.000 0.207 400 L C 3.096 180.083 176.870 0.196 0.000 1.078 400 L CA 1.002 55.912 54.840 0.116 0.000 0.749 400 L CB -0.543 41.616 42.059 0.167 0.000 0.901 400 L HN 0.423 nan 8.230 nan 0.000 0.433 401 A N -0.372 122.557 122.820 0.180 0.000 1.902 401 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 401 A C 2.359 180.047 177.584 0.173 0.000 1.181 401 A CA 2.367 54.528 52.037 0.206 0.000 0.623 401 A CB -0.890 18.197 19.000 0.144 0.000 0.818 401 A HN 0.394 nan 8.150 nan 0.000 0.443 402 T N 0.081 114.651 114.554 0.027 0.000 2.857 402 T HA 0.096 4.445 4.350 -0.002 0.000 0.266 402 T C 2.196 177.022 174.700 0.210 0.000 1.048 402 T CA 1.240 63.367 62.100 0.046 0.000 1.139 402 T CB -0.342 68.411 68.868 -0.191 0.000 0.874 402 T HN 0.576 nan 8.240 nan 0.000 0.455 403 A N 1.131 124.034 122.820 0.138 0.000 1.902 403 A HA -0.104 4.215 4.320 -0.002 0.000 0.217 403 A C 2.094 179.806 177.584 0.212 0.000 1.181 403 A CA 1.156 53.270 52.037 0.129 0.000 0.623 403 A CB -0.964 18.072 19.000 0.060 0.000 0.818 403 A HN 0.630 nan 8.150 nan 0.000 0.443 404 W N 0.248 121.578 121.300 0.050 0.000 2.358 404 W HA -0.210 4.449 4.660 -0.002 0.000 0.303 404 W C 1.917 178.465 176.519 0.048 0.000 1.208 404 W CA 1.378 58.748 57.345 0.041 0.000 1.274 404 W CB -1.063 28.430 29.460 0.055 0.000 1.138 404 W HN 0.448 nan 8.180 nan 0.000 0.515 405 F N 0.786 120.860 119.950 0.206 0.000 2.069 405 F HA -0.240 4.286 4.527 -0.001 0.000 0.298 405 F C 2.367 178.213 175.800 0.078 0.000 1.113 405 F CA 2.299 60.342 58.000 0.071 0.000 1.214 405 F CB -1.067 37.942 39.000 0.015 0.000 0.978 405 F HN -0.189 nan 8.300 nan 0.000 0.474 406 L N 0.333 121.484 121.223 -0.121 0.000 2.042 406 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 406 L C 2.390 179.144 176.870 -0.194 0.000 1.076 406 L CA 2.002 56.694 54.840 -0.246 0.000 0.749 406 L CB -0.580 41.491 42.059 0.020 0.000 0.893 406 L HN 0.333 nan 8.230 nan 0.000 0.432 407 E N -0.233 119.938 120.200 -0.050 0.000 2.038 407 E HA -0.263 4.086 4.350 -0.002 0.000 0.195 407 E C 1.733 178.306 176.600 -0.045 0.000 1.000 407 E CA 1.615 58.003 56.400 -0.020 0.000 0.803 407 E CB -0.136 29.585 29.700 0.036 0.000 0.750 407 E HN 0.515 nan 8.360 nan 0.000 0.448 408 D N 0.423 120.809 120.400 -0.023 0.000 2.144 408 D HA -0.134 4.506 4.640 -0.002 0.000 0.199 408 D C 1.861 178.068 176.300 -0.155 0.000 0.984 408 D CA 1.238 55.209 54.000 -0.047 0.000 0.834 408 D CB -0.270 40.521 40.800 -0.014 0.000 0.955 408 D HN 0.181 nan 8.370 nan 0.000 0.465 409 A N 0.653 123.277 122.820 -0.326 0.000 1.902 409 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 409 A C 2.376 179.853 177.584 -0.178 0.000 1.181 409 A CA 0.879 52.712 52.037 -0.340 0.000 0.623 409 A CB -0.756 17.879 19.000 -0.610 0.000 0.818 409 A HN 0.211 nan 8.150 nan 0.000 0.443 410 L N -0.885 120.249 121.223 -0.147 0.000 2.141 410 L HA -0.131 4.208 4.340 -0.002 0.000 0.209 410 L C 2.866 179.700 176.870 -0.060 0.000 1.094 410 L CA 0.856 55.645 54.840 -0.085 0.000 0.763 410 L CB -0.380 41.639 42.059 -0.067 0.000 0.908 410 L HN 0.428 nan 8.230 nan 0.000 0.437 411 A N -1.196 121.590 122.820 -0.057 0.000 2.168 411 A HA -0.080 4.239 4.320 -0.002 0.000 0.215 411 A C 0.741 178.305 177.584 -0.034 0.000 1.152 411 A CA 0.278 52.295 52.037 -0.033 0.000 0.716 411 A CB -0.008 18.982 19.000 -0.018 0.000 0.794 411 A HN 0.307 nan 8.150 nan 0.000 0.465 412 K N -1.610 118.759 120.400 -0.051 0.000 3.353 412 K HA -0.149 4.170 4.320 -0.002 0.000 0.272 412 K C 0.058 176.639 176.600 -0.031 0.000 1.071 412 K CA 1.127 57.389 56.287 -0.043 0.000 0.789 412 K CB -2.594 29.889 32.500 -0.029 0.000 1.325 412 K HN 1.431 nan 8.250 nan 0.000 0.464 413 S N 0.000 115.678 115.700 -0.037 0.000 2.498 413 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 413 S CA 0.000 nan 58.200 nan 0.000 1.107 413 S CB 0.000 nan 63.200 nan 0.000 0.593 413 S HN 0.000 nan 8.310 nan 0.000 0.517