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 3cn5_1_A DATA FIRST_RESID 32 DATA SEQUENCE LKLWSFWRAA IAEFIATLLF LYITVATVIG HSKETVVCGS VGLLGIAWAF DATA SEQUENCE GGMIFVLVYC TAGISGGHIN PAVTFGLFLA RKVELLRALV YMIAQCLGAI DATA SEQUENCE CGVGLVKAFM KGPYNQFGGG ANSVALGYNK GTALGAEIIG TFVLVYTVFS DATA SEQUENCE ATDPKRSARD SHVPILAPLP IGFAVFMVHL ATIPITGTGI NPARSFGAAV DATA SEQUENCE IFNSNKVWDD QWIFWVGPFI GAAVAAAYHQ YVLRAAA 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 32 L HA 0.000 nan 4.340 nan 0.000 0.249 32 L C 0.000 176.977 176.870 0.178 0.000 1.165 32 L CA 0.000 54.962 54.840 0.204 0.000 0.813 32 L CB 0.000 42.140 42.059 0.134 0.000 0.961 33 K N -0.478 120.041 120.400 0.198 0.000 2.603 33 K HA 0.307 4.626 4.320 -0.003 0.000 0.216 33 K C 1.395 178.097 176.600 0.170 0.000 1.562 33 K CA -0.153 56.226 56.287 0.152 0.000 1.012 33 K CB 1.815 34.369 32.500 0.089 0.000 1.280 33 K HN -0.025 nan 8.250 nan 0.000 0.620 34 L N 0.572 121.911 121.223 0.194 0.000 2.109 34 L HA -0.048 4.290 4.340 -0.003 0.000 0.207 34 L C 1.460 178.487 176.870 0.261 0.000 1.086 34 L CA 1.518 56.438 54.840 0.134 0.000 0.760 34 L CB -0.332 41.807 42.059 0.133 0.000 0.910 34 L HN 0.431 nan 8.230 nan 0.000 0.437 35 W N 0.385 121.812 121.300 0.212 0.000 2.381 35 W HA -0.172 4.487 4.660 -0.002 0.000 0.301 35 W C 2.653 179.293 176.519 0.201 0.000 1.205 35 W CA 1.352 58.840 57.345 0.238 0.000 1.285 35 W CB -0.315 29.236 29.460 0.151 0.000 1.133 35 W HN 0.244 nan 8.180 nan 0.000 0.521 36 S N 0.262 116.173 115.700 0.351 0.000 2.382 36 S HA -0.212 4.256 4.470 -0.003 0.000 0.228 36 S C 1.468 176.167 174.600 0.166 0.000 1.027 36 S CA 1.510 59.839 58.200 0.215 0.000 0.991 36 S CB -0.759 62.532 63.200 0.151 0.000 0.823 36 S HN 0.280 nan 8.310 nan 0.000 0.469 37 F N 0.638 120.573 119.950 -0.024 0.000 2.113 37 F HA -0.102 4.423 4.527 -0.004 0.000 0.297 37 F C 1.809 177.488 175.800 -0.201 0.000 1.103 37 F CA 1.396 59.289 58.000 -0.179 0.000 1.248 37 F CB -0.352 38.419 39.000 -0.381 0.000 0.999 37 F HN 0.235 nan 8.300 nan 0.000 0.475 38 W N 0.676 122.108 121.300 0.220 0.000 2.388 38 W HA -0.078 4.580 4.660 -0.004 0.000 0.294 38 W C 2.565 179.066 176.519 -0.029 0.000 1.212 38 W CA 0.904 58.274 57.345 0.043 0.000 1.271 38 W CB -0.341 29.084 29.460 -0.060 0.000 1.126 38 W HN -0.149 nan 8.180 nan 0.000 0.535 39 R N 0.125 120.754 120.500 0.215 0.000 2.096 39 R HA -0.114 4.224 4.340 -0.003 0.000 0.235 39 R C 2.367 178.686 176.300 0.031 0.000 1.127 39 R CA 1.406 57.586 56.100 0.133 0.000 0.968 39 R CB -0.816 29.577 30.300 0.155 0.000 0.861 39 R HN 0.145 nan 8.270 nan 0.000 0.440 40 A N 1.294 124.096 122.820 -0.031 0.000 1.902 40 A HA -0.131 4.187 4.320 -0.003 0.000 0.217 40 A C 2.379 179.816 177.584 -0.244 0.000 1.181 40 A CA 1.707 53.663 52.037 -0.134 0.000 0.623 40 A CB -0.691 18.258 19.000 -0.084 0.000 0.818 40 A HN 0.393 nan 8.150 nan 0.000 0.443 41 A N -0.113 122.597 122.820 -0.183 0.000 1.902 41 A HA -0.094 4.225 4.320 -0.003 0.000 0.217 41 A C 2.129 179.714 177.584 0.003 0.000 1.181 41 A CA 1.556 53.527 52.037 -0.110 0.000 0.623 41 A CB -0.602 18.419 19.000 0.035 0.000 0.818 41 A HN 0.506 nan 8.150 nan 0.000 0.443 42 I N -0.343 120.262 120.570 0.059 0.000 2.226 42 I HA -0.273 3.895 4.170 -0.003 0.000 0.245 42 I C 2.976 179.153 176.117 0.100 0.000 1.100 42 I CA 1.001 62.364 61.300 0.106 0.000 1.374 42 I CB -0.342 37.713 38.000 0.091 0.000 1.057 42 I HN 0.365 nan 8.210 nan 0.000 0.413 43 A N 0.365 123.184 122.820 -0.002 0.000 1.908 43 A HA -0.204 4.114 4.320 -0.003 0.000 0.218 43 A C 2.238 179.769 177.584 -0.088 0.000 1.181 43 A CA 1.551 53.560 52.037 -0.047 0.000 0.627 43 A CB -0.416 18.527 19.000 -0.096 0.000 0.818 43 A HN 0.362 nan 8.150 nan 0.000 0.445 44 E N -1.121 118.975 120.200 -0.173 0.000 2.107 44 E HA -0.137 4.212 4.350 -0.003 0.000 0.191 44 E C 1.764 178.346 176.600 -0.031 0.000 0.982 44 E CA 0.994 57.276 56.400 -0.196 0.000 0.809 44 E CB -0.433 29.012 29.700 -0.424 0.000 0.756 44 E HN 0.717 nan 8.360 nan 0.000 0.459 45 F N 1.943 121.849 119.950 -0.074 0.000 2.051 45 F HA -0.225 4.300 4.527 -0.003 0.000 0.296 45 F C 2.119 177.923 175.800 0.006 0.000 1.122 45 F CA 1.277 59.275 58.000 -0.004 0.000 1.201 45 F CB -0.159 38.850 39.000 0.016 0.000 0.978 45 F HN -0.114 nan 8.300 nan 0.000 0.472 46 I N 1.013 121.570 120.570 -0.021 0.000 2.226 46 I HA -0.254 3.914 4.170 -0.003 0.000 0.245 46 I C 2.760 178.802 176.117 -0.124 0.000 1.100 46 I CA 1.495 62.727 61.300 -0.113 0.000 1.374 46 I CB -2.195 35.832 38.000 0.045 0.000 1.057 46 I HN 0.315 nan 8.210 nan 0.000 0.413 47 A N 0.505 123.279 122.820 -0.076 0.000 1.902 47 A HA -0.173 4.146 4.320 -0.003 0.000 0.217 47 A C 2.393 179.968 177.584 -0.015 0.000 1.181 47 A CA 2.292 54.298 52.037 -0.051 0.000 0.623 47 A CB -1.026 17.931 19.000 -0.071 0.000 0.818 47 A HN 0.436 nan 8.150 nan 0.000 0.443 48 T N 0.167 114.698 114.554 -0.039 0.000 2.821 48 T HA -0.077 4.272 4.350 -0.003 0.000 0.267 48 T C 1.847 176.553 174.700 0.010 0.000 1.046 48 T CA 1.196 63.327 62.100 0.051 0.000 1.139 48 T CB -0.364 68.533 68.868 0.049 0.000 0.871 48 T HN 0.402 nan 8.240 nan 0.000 0.454 49 L N 0.630 121.744 121.223 -0.181 0.000 2.017 49 L HA -0.046 4.293 4.340 -0.003 0.000 0.208 49 L C 2.248 179.083 176.870 -0.058 0.000 1.073 49 L CA 1.442 56.160 54.840 -0.203 0.000 0.745 49 L CB -0.319 41.499 42.059 -0.402 0.000 0.894 49 L HN 0.244 nan 8.230 nan 0.000 0.432 50 L N -1.208 120.000 121.223 -0.025 0.000 2.046 50 L HA -0.243 4.095 4.340 -0.003 0.000 0.208 50 L C 2.523 179.462 176.870 0.114 0.000 1.077 50 L CA 1.152 56.023 54.840 0.051 0.000 0.747 50 L CB -0.717 41.362 42.059 0.033 0.000 0.896 50 L HN 0.293 nan 8.230 nan 0.000 0.432 51 F N 0.596 120.516 119.950 -0.049 0.000 2.065 51 F HA -0.277 4.248 4.527 -0.003 0.000 0.298 51 F C 2.237 177.981 175.800 -0.093 0.000 1.112 51 F CA 1.633 59.596 58.000 -0.062 0.000 1.212 51 F CB -0.317 38.667 39.000 -0.026 0.000 0.975 51 F HN -0.132 nan 8.300 nan 0.000 0.476 52 L N -0.779 120.337 121.223 -0.177 0.000 2.093 52 L HA -0.223 4.115 4.340 -0.003 0.000 0.208 52 L C 2.385 179.118 176.870 -0.228 0.000 1.085 52 L CA 1.755 56.420 54.840 -0.291 0.000 0.755 52 L CB -1.762 40.223 42.059 -0.123 0.000 0.904 52 L HN 0.342 nan 8.230 nan 0.000 0.435 53 Y N 0.661 120.837 120.300 -0.206 0.000 2.114 53 Y HA -0.251 4.297 4.550 -0.003 0.000 0.284 53 Y C 2.582 178.368 175.900 -0.190 0.000 1.143 53 Y CA 1.584 59.570 58.100 -0.189 0.000 1.135 53 Y CB -0.083 38.276 38.460 -0.168 0.000 0.980 53 Y HN -0.022 nan 8.280 nan 0.000 0.499 54 I N 0.436 120.838 120.570 -0.281 0.000 2.202 54 I HA -0.264 3.904 4.170 -0.003 0.000 0.242 54 I C 2.547 178.375 176.117 -0.481 0.000 1.091 54 I CA 2.173 63.257 61.300 -0.361 0.000 1.368 54 I CB -1.847 36.078 38.000 -0.125 0.000 1.058 54 I HN 0.476 nan 8.210 nan 0.000 0.410 55 T N -1.085 113.100 114.554 -0.615 0.000 2.777 55 T HA -0.051 4.297 4.350 -0.003 0.000 0.266 55 T C 1.949 176.280 174.700 -0.616 0.000 1.040 55 T CA 1.091 62.648 62.100 -0.905 0.000 1.141 55 T CB -0.922 66.836 68.868 -1.850 0.000 0.868 55 T HN 0.102 nan 8.240 nan 0.000 0.444 56 V N 2.058 121.701 119.914 -0.452 0.000 2.453 56 V HA 0.075 4.193 4.120 -0.003 0.000 0.247 56 V C 3.256 179.222 176.094 -0.213 0.000 1.048 56 V CA 1.210 63.369 62.300 -0.235 0.000 1.049 56 V CB -1.349 30.403 31.823 -0.120 0.000 0.672 56 V HN 0.667 nan 8.190 nan 0.000 0.457 57 A N 0.187 122.800 122.820 -0.346 0.000 1.908 57 A HA -0.251 4.067 4.320 -0.003 0.000 0.218 57 A C 2.404 179.860 177.584 -0.213 0.000 1.181 57 A CA 2.634 54.485 52.037 -0.311 0.000 0.627 57 A CB -0.999 17.656 19.000 -0.574 0.000 0.818 57 A HN 0.501 nan 8.150 nan 0.000 0.445 58 T N -0.295 114.110 114.554 -0.248 0.000 2.684 58 T HA -0.140 4.209 4.350 -0.003 0.000 0.267 58 T C 1.892 176.538 174.700 -0.091 0.000 1.036 58 T CA 1.674 63.673 62.100 -0.168 0.000 1.148 58 T CB -0.550 68.194 68.868 -0.207 0.000 0.863 58 T HN 0.168 nan 8.240 nan 0.000 0.436 59 V N 1.808 121.666 119.914 -0.094 0.000 2.287 59 V HA -0.154 3.964 4.120 -0.003 0.000 0.248 59 V C 2.514 178.596 176.094 -0.020 0.000 1.053 59 V CA 1.315 63.607 62.300 -0.013 0.000 1.027 59 V CB -0.612 31.209 31.823 -0.004 0.000 0.646 59 V HN 0.409 nan 8.190 nan 0.000 0.447 60 I N 1.111 121.646 120.570 -0.059 0.000 2.202 60 I HA -0.130 4.038 4.170 -0.003 0.000 0.242 60 I C 2.744 178.780 176.117 -0.136 0.000 1.091 60 I CA 1.943 63.201 61.300 -0.070 0.000 1.368 60 I CB -2.131 35.884 38.000 0.024 0.000 1.058 60 I HN 0.373 nan 8.210 nan 0.000 0.410 61 G N 0.303 109.050 108.800 -0.089 0.000 2.505 61 G HA2 -0.369 3.589 3.960 -0.003 0.000 0.220 61 G HA3 -0.369 3.589 3.960 -0.003 0.000 0.220 61 G C 1.653 176.484 174.900 -0.114 0.000 1.145 61 G CA 1.641 46.685 45.100 -0.093 0.000 0.761 61 G HN 0.558 nan 8.290 nan 0.000 0.571 62 H N 0.481 119.453 119.070 -0.163 0.000 2.357 62 H HA 0.066 4.620 4.556 -0.003 0.000 0.301 62 H C 2.601 177.776 175.328 -0.255 0.000 1.082 62 H CA 2.027 57.980 56.048 -0.159 0.000 1.342 62 H CB -0.176 29.521 29.762 -0.109 0.000 1.389 62 H HN 0.263 nan 8.280 nan 0.000 0.511 63 S N 0.266 115.605 115.700 -0.601 0.000 2.387 63 S HA -0.092 4.376 4.470 -0.003 0.000 0.226 63 S C 1.792 175.512 174.600 -1.466 0.000 1.026 63 S CA 1.099 58.751 58.200 -0.913 0.000 0.972 63 S CB -0.102 62.749 63.200 -0.583 0.000 0.814 63 S HN 0.726 nan 8.310 nan 0.000 0.477 64 K N 1.570 121.207 120.400 -1.271 0.000 2.486 64 K HA 0.057 4.375 4.320 -0.003 0.000 0.194 64 K C 0.347 176.689 176.600 -0.431 0.000 1.033 64 K CA 0.436 56.124 56.287 -0.998 0.000 1.004 64 K CB 0.003 32.281 32.500 -0.371 0.000 0.798 64 K HN 0.057 nan 8.250 nan 0.000 0.495 65 E N 2.402 122.354 120.200 -0.413 0.000 2.366 65 E HA -0.033 4.315 4.350 -0.003 0.000 0.266 65 E C 0.561 177.066 176.600 -0.158 0.000 1.015 65 E CA 0.195 56.458 56.400 -0.228 0.000 0.906 65 E CB 1.153 30.728 29.700 -0.209 0.000 0.979 65 E HN 0.326 nan 8.360 nan 0.000 0.443 66 T N 0.590 115.098 114.554 -0.077 0.000 2.901 66 T HA 0.032 4.380 4.350 -0.003 0.000 0.252 66 T C 0.779 175.462 174.700 -0.029 0.000 1.035 66 T CA 0.229 62.309 62.100 -0.032 0.000 1.142 66 T CB -0.139 68.726 68.868 -0.004 0.000 0.869 66 T HN 0.207 nan 8.240 nan 0.000 0.442 67 V N 4.636 124.532 119.914 -0.029 0.000 2.458 67 V HA 0.118 4.236 4.120 -0.003 0.000 0.287 67 V C 0.588 176.670 176.094 -0.021 0.000 1.009 67 V CA -0.761 61.527 62.300 -0.020 0.000 1.091 67 V CB -0.184 31.630 31.823 -0.017 0.000 0.960 67 V HN 0.405 nan 8.190 nan 0.000 0.476 68 V N 4.649 124.556 119.914 -0.011 0.000 2.506 68 V HA -0.022 4.097 4.120 -0.003 0.000 0.296 68 V C 1.153 177.248 176.094 0.002 0.000 1.004 68 V CA -0.047 62.250 62.300 -0.004 0.000 1.150 68 V CB -1.106 30.719 31.823 0.004 0.000 0.911 68 V HN 1.249 nan 8.190 nan 0.000 0.476 69 C N 2.378 121.683 119.300 0.008 0.000 4.497 69 C HA -0.131 4.327 4.460 -0.003 0.000 0.292 69 C C 1.677 176.675 174.990 0.014 0.000 1.366 69 C CA 0.228 59.259 59.018 0.021 0.000 1.987 69 C CB -2.443 25.311 27.740 0.023 0.000 1.241 69 C HN 1.246 nan 8.230 nan 0.000 0.788 70 G N 0.014 108.814 108.800 0.000 0.000 3.284 70 G HA2 0.434 4.392 3.960 -0.003 0.000 0.236 70 G HA3 0.434 4.392 3.960 -0.003 0.000 0.236 70 G C 0.467 175.366 174.900 -0.003 0.000 1.158 70 G CA 0.941 46.038 45.100 -0.005 0.000 0.774 70 G HN 1.007 nan 8.290 nan 0.000 0.545 71 S N -1.173 114.540 115.700 0.021 0.000 2.759 71 S HA 0.416 4.884 4.470 -0.003 0.000 0.310 71 S C 1.358 176.002 174.600 0.072 0.000 1.123 71 S CA 0.092 58.322 58.200 0.050 0.000 0.959 71 S CB 1.430 64.690 63.200 0.099 0.000 1.172 71 S HN 0.467 nan 8.310 nan 0.000 0.539 72 V N -1.426 118.533 119.914 0.075 0.000 3.217 72 V HA 0.486 4.604 4.120 -0.003 0.000 0.264 72 V C 1.330 177.447 176.094 0.039 0.000 1.135 72 V CA 0.642 62.968 62.300 0.043 0.000 1.142 72 V CB -1.995 29.837 31.823 0.016 0.000 0.754 72 V HN 1.915 nan 8.190 nan 0.000 0.484 73 G N -0.088 108.745 108.800 0.055 0.000 2.828 73 G HA2 -0.189 3.770 3.960 -0.003 0.000 0.463 73 G HA3 -0.189 3.770 3.960 -0.003 0.000 0.463 73 G C -0.231 174.510 174.900 -0.265 0.000 1.394 73 G CA -0.142 44.931 45.100 -0.044 0.000 0.862 73 G HN 0.324 nan 8.290 nan 0.000 0.540 74 L N -0.222 120.856 121.223 -0.241 0.000 2.201 74 L HA 0.053 4.391 4.340 -0.003 0.000 0.212 74 L C 2.897 179.739 176.870 -0.046 0.000 1.105 74 L CA 2.225 56.951 54.840 -0.190 0.000 0.775 74 L CB -0.828 41.165 42.059 -0.110 0.000 0.913 74 L HN 0.663 nan 8.230 nan 0.000 0.440 75 L N -0.416 120.816 121.223 0.015 0.000 2.046 75 L HA -0.042 4.296 4.340 -0.003 0.000 0.208 75 L C 2.345 179.329 176.870 0.190 0.000 1.077 75 L CA 2.101 57.009 54.840 0.113 0.000 0.747 75 L CB -1.383 40.768 42.059 0.153 0.000 0.896 75 L HN 0.232 nan 8.230 nan 0.000 0.432 76 G N -0.329 108.553 108.800 0.137 0.000 2.418 76 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.217 76 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.217 76 G C 1.666 176.620 174.900 0.091 0.000 1.158 76 G CA 1.112 46.294 45.100 0.138 0.000 0.771 76 G HN 0.474 nan 8.290 nan 0.000 0.545 77 I N 1.384 121.966 120.570 0.020 0.000 2.163 77 I HA -0.210 3.958 4.170 -0.003 0.000 0.243 77 I C 3.311 179.528 176.117 0.167 0.000 1.085 77 I CA 1.044 62.373 61.300 0.049 0.000 1.347 77 I CB -0.242 37.765 38.000 0.010 0.000 1.044 77 I HN 0.249 nan 8.210 nan 0.000 0.408 78 A N 0.041 122.956 122.820 0.158 0.000 1.908 78 A HA -0.255 4.064 4.320 -0.003 0.000 0.218 78 A C 2.070 179.758 177.584 0.173 0.000 1.181 78 A CA 1.492 53.646 52.037 0.195 0.000 0.627 78 A CB -1.217 17.904 19.000 0.200 0.000 0.818 78 A HN 0.574 nan 8.150 nan 0.000 0.445 79 W N -0.368 120.927 121.300 -0.008 0.000 2.363 79 W HA -0.114 4.544 4.660 -0.003 0.000 0.296 79 W C 2.760 179.135 176.519 -0.240 0.000 1.212 79 W CA 1.233 58.349 57.345 -0.382 0.000 1.260 79 W CB -0.015 29.208 29.460 -0.396 0.000 1.131 79 W HN 0.425 nan 8.180 nan 0.000 0.530 80 A N -0.466 122.396 122.820 0.070 0.000 1.902 80 A HA -0.181 4.138 4.320 -0.003 0.000 0.217 80 A C 1.653 179.154 177.584 -0.138 0.000 1.181 80 A CA 1.452 53.431 52.037 -0.096 0.000 0.623 80 A CB -1.198 17.655 19.000 -0.245 0.000 0.818 80 A HN 0.283 nan 8.150 nan 0.000 0.443 81 F N 0.172 120.050 119.950 -0.120 0.000 2.113 81 F HA 0.014 4.539 4.527 -0.003 0.000 0.297 81 F C 2.694 178.525 175.800 0.052 0.000 1.103 81 F CA 1.331 59.277 58.000 -0.090 0.000 1.248 81 F CB -0.846 37.773 39.000 -0.636 0.000 0.999 81 F HN 0.281 nan 8.300 nan 0.000 0.475 82 G N -0.513 108.374 108.800 0.145 0.000 2.404 82 G HA2 -0.132 3.827 3.960 -0.003 0.000 0.215 82 G HA3 -0.132 3.827 3.960 -0.003 0.000 0.215 82 G C 2.029 177.014 174.900 0.142 0.000 1.174 82 G CA 0.770 45.942 45.100 0.120 0.000 0.780 82 G HN 0.505 nan 8.290 nan 0.000 0.537 83 G N 0.427 109.313 108.800 0.143 0.000 2.422 83 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.218 83 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.218 83 G C 1.810 176.822 174.900 0.187 0.000 1.146 83 G CA 1.005 46.225 45.100 0.200 0.000 0.769 83 G HN 0.257 nan 8.290 nan 0.000 0.547 84 M N 0.462 120.150 119.600 0.147 0.000 2.254 84 M HA 0.108 4.586 4.480 -0.003 0.000 0.265 84 M C 2.496 178.849 176.300 0.089 0.000 1.066 84 M CA 0.554 55.938 55.300 0.140 0.000 1.123 84 M CB -0.677 32.070 32.600 0.246 0.000 1.388 84 M HN 0.120 nan 8.290 nan 0.000 0.425 85 I N -0.366 120.250 120.570 0.077 0.000 2.226 85 I HA -0.284 3.884 4.170 -0.003 0.000 0.245 85 I C 2.423 178.588 176.117 0.080 0.000 1.100 85 I CA 1.305 62.575 61.300 -0.050 0.000 1.374 85 I CB -1.357 36.609 38.000 -0.057 0.000 1.057 85 I HN 0.174 nan 8.210 nan 0.000 0.413 86 F N 1.952 121.924 119.950 0.037 0.000 2.065 86 F HA -0.225 4.300 4.527 -0.003 0.000 0.298 86 F C 2.458 178.304 175.800 0.078 0.000 1.112 86 F CA 1.674 59.717 58.000 0.073 0.000 1.212 86 F CB -0.904 38.150 39.000 0.091 0.000 0.975 86 F HN -0.148 nan 8.300 nan 0.000 0.476 87 V N 0.963 120.692 119.914 -0.308 0.000 2.295 87 V HA -0.308 3.810 4.120 -0.003 0.000 0.246 87 V C 2.597 178.587 176.094 -0.173 0.000 1.049 87 V CA 2.193 64.258 62.300 -0.390 0.000 1.024 87 V CB -0.767 30.947 31.823 -0.182 0.000 0.648 87 V HN 0.420 nan 8.190 nan 0.000 0.447 88 L N -0.734 120.433 121.223 -0.094 0.000 2.109 88 L HA -0.081 4.257 4.340 -0.003 0.000 0.207 88 L C 2.411 179.238 176.870 -0.071 0.000 1.086 88 L CA 0.751 55.548 54.840 -0.071 0.000 0.760 88 L CB -0.537 41.476 42.059 -0.077 0.000 0.910 88 L HN 0.181 nan 8.230 nan 0.000 0.437 89 V N -0.853 119.026 119.914 -0.058 0.000 2.407 89 V HA -0.329 3.789 4.120 -0.003 0.000 0.248 89 V C 2.236 178.309 176.094 -0.035 0.000 1.055 89 V CA 1.767 64.048 62.300 -0.031 0.000 1.049 89 V CB -0.681 31.153 31.823 0.019 0.000 0.662 89 V HN 0.403 nan 8.190 nan 0.000 0.455 90 Y N 0.407 120.607 120.300 -0.167 0.000 2.128 90 Y HA -0.328 4.220 4.550 -0.003 0.000 0.284 90 Y C 2.597 178.415 175.900 -0.137 0.000 1.154 90 Y CA 2.193 60.183 58.100 -0.183 0.000 1.149 90 Y CB -0.576 37.652 38.460 -0.386 0.000 0.976 90 Y HN 0.245 nan 8.280 nan 0.000 0.505 91 C N -0.392 118.885 119.300 -0.038 0.000 2.446 91 C HA -0.130 4.328 4.460 -0.003 0.000 0.277 91 C C 2.600 177.510 174.990 -0.134 0.000 1.275 91 C CA 1.894 60.868 59.018 -0.072 0.000 1.727 91 C CB -1.426 26.307 27.740 -0.011 0.000 2.010 91 C HN 0.794 nan 8.230 nan 0.000 0.486 92 T N -1.750 112.730 114.554 -0.123 0.000 3.040 92 T HA 0.320 4.668 4.350 -0.003 0.000 0.250 92 T C 1.685 176.305 174.700 -0.132 0.000 1.058 92 T CA 0.895 62.921 62.100 -0.124 0.000 0.988 92 T CB -0.135 68.656 68.868 -0.127 0.000 0.993 92 T HN 0.377 nan 8.240 nan 0.000 0.519 93 A N 1.955 124.693 122.820 -0.136 0.000 1.917 93 A HA 0.181 4.499 4.320 -0.003 0.000 0.219 93 A C 2.530 180.054 177.584 -0.100 0.000 1.182 93 A CA 1.689 53.663 52.037 -0.105 0.000 0.633 93 A CB -1.492 17.448 19.000 -0.100 0.000 0.819 93 A HN 0.617 nan 8.150 nan 0.000 0.448 94 G N -1.228 107.499 108.800 -0.123 0.000 2.650 94 G HA2 0.135 4.093 3.960 -0.003 0.000 0.214 94 G HA3 0.135 4.093 3.960 -0.003 0.000 0.214 94 G C 1.187 176.043 174.900 -0.074 0.000 1.136 94 G CA 0.834 45.877 45.100 -0.094 0.000 0.789 94 G HN 0.393 nan 8.290 nan 0.000 0.536 95 I N 0.953 121.473 120.570 -0.083 0.000 2.947 95 I HA 0.044 4.212 4.170 -0.003 0.000 0.263 95 I C 2.472 178.544 176.117 -0.074 0.000 1.130 95 I CA 1.556 62.816 61.300 -0.066 0.000 1.448 95 I CB -0.435 37.524 38.000 -0.068 0.000 1.222 95 I HN 0.291 nan 8.210 nan 0.000 0.453 96 S N -0.776 114.851 115.700 -0.121 0.000 2.589 96 S HA 0.381 4.849 4.470 -0.003 0.000 0.235 96 S C 1.524 176.037 174.600 -0.145 0.000 1.051 96 S CA 0.602 58.707 58.200 -0.158 0.000 0.978 96 S CB 1.276 64.242 63.200 -0.390 0.000 0.929 96 S HN 0.501 nan 8.310 nan 0.000 0.523 97 G N 1.089 109.811 108.800 -0.130 0.000 2.232 97 G HA2 0.132 4.090 3.960 -0.003 0.000 0.226 97 G HA3 0.132 4.090 3.960 -0.003 0.000 0.226 97 G C 1.022 175.901 174.900 -0.036 0.000 0.996 97 G CA 0.097 45.146 45.100 -0.084 0.000 0.626 97 G HN 1.874 nan 8.290 nan 0.000 0.509 98 G N -0.404 108.311 108.800 -0.142 0.000 2.385 98 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.294 98 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.294 98 G C 0.429 175.383 174.900 0.090 0.000 1.070 98 G CA 1.304 46.368 45.100 -0.060 0.000 1.172 98 G HN 1.058 nan 8.290 nan 0.000 0.516 99 H N 0.546 119.567 119.070 -0.080 0.000 2.361 99 H HA 0.130 4.684 4.556 -0.003 0.000 0.308 99 H C 2.039 177.317 175.328 -0.084 0.000 1.053 99 H CA 0.081 56.100 56.048 -0.049 0.000 1.377 99 H CB 0.318 30.106 29.762 0.042 0.000 1.434 99 H HN 0.591 nan 8.280 nan 0.000 0.548 100 I N 0.842 121.426 120.570 0.023 0.000 5.935 100 I HA -0.286 3.882 4.170 -0.003 0.000 0.128 100 I C -0.308 175.804 176.117 -0.008 0.000 1.817 100 I CA 0.568 61.833 61.300 -0.059 0.000 2.060 100 I CB -2.554 35.312 38.000 -0.224 0.000 3.409 100 I HN 0.546 nan 8.210 nan 0.000 0.176 101 N N 0.282 119.026 118.700 0.072 0.000 3.063 101 N HA 0.266 5.004 4.740 -0.003 0.000 0.242 101 N C -2.204 173.376 175.510 0.117 0.000 1.146 101 N CA -0.981 52.116 53.050 0.077 0.000 0.974 101 N CB 1.745 40.250 38.487 0.029 0.000 1.584 101 N HN -0.310 nan 8.380 nan 0.000 0.636 102 P HA -0.073 nan 4.420 nan 0.000 0.217 102 P C 0.976 178.371 177.300 0.158 0.000 1.148 102 P CA 1.574 64.801 63.100 0.212 0.000 0.828 102 P CB 0.345 32.202 31.700 0.263 0.000 0.783 103 A N -0.945 121.960 122.820 0.142 0.000 1.968 103 A HA -0.105 4.213 4.320 -0.003 0.000 0.217 103 A C 2.278 179.879 177.584 0.029 0.000 1.169 103 A CA 1.395 53.477 52.037 0.076 0.000 0.638 103 A CB -1.516 17.586 19.000 0.170 0.000 0.812 103 A HN 0.028 nan 8.150 nan 0.000 0.446 104 V N -0.309 119.599 119.914 -0.011 0.000 2.307 104 V HA -0.210 3.908 4.120 -0.003 0.000 0.245 104 V C 2.745 178.688 176.094 -0.251 0.000 1.045 104 V CA 2.454 64.668 62.300 -0.143 0.000 1.024 104 V CB -1.268 30.452 31.823 -0.171 0.000 0.651 104 V HN 0.585 nan 8.190 nan 0.000 0.449 105 T N 0.377 114.852 114.554 -0.132 0.000 2.665 105 T HA -0.250 4.098 4.350 -0.003 0.000 0.268 105 T C 1.699 176.439 174.700 0.066 0.000 1.035 105 T CA 2.223 64.324 62.100 0.001 0.000 1.151 105 T CB -0.447 68.603 68.868 0.303 0.000 0.862 105 T HN 0.425 nan 8.240 nan 0.000 0.438 106 F N 2.035 121.905 119.950 -0.134 0.000 2.102 106 F HA 0.031 4.556 4.527 -0.003 0.000 0.298 106 F C 2.437 178.232 175.800 -0.009 0.000 1.105 106 F CA 1.265 59.168 58.000 -0.162 0.000 1.239 106 F CB -1.034 37.538 39.000 -0.712 0.000 0.991 106 F HN 0.165 nan 8.300 nan 0.000 0.474 107 G N 0.725 109.454 108.800 -0.117 0.000 2.446 107 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.217 107 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.217 107 G C 1.820 176.724 174.900 0.007 0.000 1.168 107 G CA 1.205 46.267 45.100 -0.064 0.000 0.771 107 G HN 0.445 nan 8.290 nan 0.000 0.551 108 L N -0.681 120.455 121.223 -0.146 0.000 2.093 108 L HA 0.028 4.366 4.340 -0.003 0.000 0.208 108 L C 2.548 179.404 176.870 -0.023 0.000 1.085 108 L CA 0.897 55.634 54.840 -0.171 0.000 0.755 108 L CB -0.461 41.411 42.059 -0.312 0.000 0.904 108 L HN 0.258 nan 8.230 nan 0.000 0.435 109 F N 1.056 120.931 119.950 -0.125 0.000 2.091 109 F HA -0.262 4.263 4.527 -0.003 0.000 0.299 109 F C 2.153 177.878 175.800 -0.125 0.000 1.103 109 F CA 1.657 59.599 58.000 -0.095 0.000 1.228 109 F CB -0.354 38.614 39.000 -0.054 0.000 0.984 109 F HN -0.123 nan 8.300 nan 0.000 0.477 110 L N 0.077 121.030 121.223 -0.449 0.000 2.131 110 L HA -0.163 4.175 4.340 -0.003 0.000 0.210 110 L C 2.429 179.091 176.870 -0.346 0.000 1.092 110 L CA 1.119 55.641 54.840 -0.530 0.000 0.759 110 L CB -1.000 40.792 42.059 -0.444 0.000 0.903 110 L HN 0.308 nan 8.230 nan 0.000 0.435 111 A N -0.720 121.995 122.820 -0.176 0.000 2.278 111 A HA 0.096 4.414 4.320 -0.003 0.000 0.212 111 A C 1.067 178.593 177.584 -0.097 0.000 1.213 111 A CA -0.213 51.769 52.037 -0.091 0.000 0.840 111 A CB -0.265 18.831 19.000 0.159 0.000 0.866 111 A HN 0.426 nan 8.150 nan 0.000 0.489 112 R N -1.573 118.816 120.500 -0.184 0.000 3.776 112 R HA -0.176 4.162 4.340 -0.003 0.000 0.312 112 R C 0.375 176.643 176.300 -0.054 0.000 1.181 112 R CA 1.326 57.337 56.100 -0.148 0.000 0.836 112 R CB -1.968 28.258 30.300 -0.123 0.000 1.324 112 R HN 0.584 nan 8.270 nan 0.000 0.501 113 K N 0.160 120.546 120.400 -0.023 0.000 2.367 113 K HA 0.171 4.489 4.320 -0.003 0.000 0.194 113 K C 0.238 176.866 176.600 0.047 0.000 1.027 113 K CA 0.571 56.867 56.287 0.014 0.000 1.075 113 K CB 1.014 33.510 32.500 -0.006 0.000 0.845 113 K HN -0.057 nan 8.250 nan 0.000 0.529 114 V N 1.606 121.561 119.914 0.068 0.000 2.686 114 V HA 0.183 4.301 4.120 -0.003 0.000 0.306 114 V C -0.539 175.658 176.094 0.171 0.000 1.065 114 V CA -1.073 61.286 62.300 0.098 0.000 0.894 114 V CB 2.050 33.942 31.823 0.115 0.000 1.004 114 V HN 0.074 nan 8.190 nan 0.000 0.424 115 E N 1.514 121.785 120.200 0.119 0.000 2.390 115 E HA 0.172 4.520 4.350 -0.003 0.000 0.261 115 E C 0.797 177.508 176.600 0.185 0.000 1.076 115 E CA -0.442 56.051 56.400 0.156 0.000 0.905 115 E CB 1.184 30.937 29.700 0.088 0.000 0.984 115 E HN 0.604 nan 8.360 nan 0.000 0.427 116 L N 3.789 125.159 121.223 0.244 0.000 1.997 116 L HA -0.258 4.080 4.340 -0.003 0.000 0.216 116 L C 1.695 178.562 176.870 -0.005 0.000 1.074 116 L CA 1.819 56.715 54.840 0.093 0.000 0.763 116 L CB -0.373 41.773 42.059 0.145 0.000 0.890 116 L HN 0.648 nan 8.230 nan 0.000 0.434 117 L N -0.465 120.779 121.223 0.035 0.000 2.093 117 L HA -0.204 4.135 4.340 -0.003 0.000 0.208 117 L C 2.761 179.688 176.870 0.094 0.000 1.085 117 L CA 1.846 56.712 54.840 0.044 0.000 0.755 117 L CB -0.852 41.211 42.059 0.006 0.000 0.904 117 L HN 0.479 nan 8.230 nan 0.000 0.435 118 R N -0.330 120.220 120.500 0.084 0.000 2.073 118 R HA -0.171 4.168 4.340 -0.003 0.000 0.234 118 R C 2.258 178.380 176.300 -0.297 0.000 1.134 118 R CA 1.575 57.614 56.100 -0.102 0.000 0.952 118 R CB -0.131 30.029 30.300 -0.233 0.000 0.850 118 R HN 0.367 nan 8.270 nan 0.000 0.433 119 A N 1.174 123.888 122.820 -0.177 0.000 1.892 119 A HA -0.171 4.147 4.320 -0.003 0.000 0.218 119 A C 2.102 179.682 177.584 -0.007 0.000 1.188 119 A CA 1.233 53.204 52.037 -0.110 0.000 0.631 119 A CB -0.519 18.386 19.000 -0.159 0.000 0.822 119 A HN 0.293 nan 8.150 nan 0.000 0.447 120 L N -0.556 120.659 121.223 -0.013 0.000 2.109 120 L HA -0.071 4.267 4.340 -0.003 0.000 0.207 120 L C 2.641 179.586 176.870 0.125 0.000 1.086 120 L CA 1.232 56.104 54.840 0.054 0.000 0.760 120 L CB -1.238 40.838 42.059 0.029 0.000 0.910 120 L HN 0.254 nan 8.230 nan 0.000 0.437 121 V N -1.036 118.956 119.914 0.130 0.000 2.343 121 V HA -0.309 3.809 4.120 -0.003 0.000 0.247 121 V C 2.447 178.696 176.094 0.258 0.000 1.051 121 V CA 1.402 63.812 62.300 0.183 0.000 1.036 121 V CB -0.614 31.297 31.823 0.147 0.000 0.654 121 V HN 0.257 nan 8.190 nan 0.000 0.451 122 Y N -0.205 120.098 120.300 0.005 0.000 2.145 122 Y HA -0.209 4.340 4.550 -0.003 0.000 0.286 122 Y C 2.536 178.502 175.900 0.110 0.000 1.145 122 Y CA 1.266 59.384 58.100 0.029 0.000 1.148 122 Y CB -0.895 37.583 38.460 0.030 0.000 0.981 122 Y HN 0.224 nan 8.280 nan 0.000 0.507 123 M N -1.013 118.770 119.600 0.306 0.000 2.159 123 M HA -0.212 4.266 4.480 -0.003 0.000 0.263 123 M C 2.114 178.569 176.300 0.258 0.000 1.063 123 M CA 1.657 57.123 55.300 0.278 0.000 1.110 123 M CB -0.565 32.211 32.600 0.292 0.000 1.374 123 M HN 0.167 nan 8.290 nan 0.000 0.411 124 I N 0.192 120.901 120.570 0.232 0.000 2.202 124 I HA -0.224 3.945 4.170 -0.003 0.000 0.242 124 I C 2.780 179.051 176.117 0.257 0.000 1.091 124 I CA 1.129 62.564 61.300 0.224 0.000 1.368 124 I CB -0.581 37.535 38.000 0.192 0.000 1.058 124 I HN 0.244 nan 8.210 nan 0.000 0.410 125 A N 0.349 123.319 122.820 0.250 0.000 1.908 125 A HA -0.285 4.033 4.320 -0.003 0.000 0.218 125 A C 2.243 180.011 177.584 0.306 0.000 1.181 125 A CA 1.808 54.021 52.037 0.294 0.000 0.627 125 A CB -0.668 18.455 19.000 0.205 0.000 0.818 125 A HN 0.471 nan 8.150 nan 0.000 0.445 126 Q N -1.147 118.784 119.800 0.218 0.000 2.050 126 Q HA -0.167 4.172 4.340 -0.003 0.000 0.202 126 Q C 2.321 178.457 176.000 0.227 0.000 0.980 126 Q CA 1.756 57.666 55.803 0.179 0.000 0.840 126 Q CB -0.469 28.366 28.738 0.162 0.000 0.898 126 Q HN 0.741 nan 8.270 nan 0.000 0.424 127 C N 0.374 119.848 119.300 0.290 0.000 2.429 127 C HA -0.097 4.361 4.460 -0.003 0.000 0.277 127 C C 2.525 177.750 174.990 0.391 0.000 1.262 127 C CA 0.520 59.773 59.018 0.391 0.000 1.733 127 C CB -0.959 27.036 27.740 0.424 0.000 2.010 127 C HN 0.481 nan 8.230 nan 0.000 0.483 128 L N 0.772 122.219 121.223 0.374 0.000 2.046 128 L HA -0.046 4.292 4.340 -0.003 0.000 0.208 128 L C 2.844 179.911 176.870 0.329 0.000 1.077 128 L CA 1.816 56.899 54.840 0.405 0.000 0.747 128 L CB -1.298 41.043 42.059 0.471 0.000 0.896 128 L HN 0.494 nan 8.230 nan 0.000 0.432 129 G N -0.292 108.590 108.800 0.136 0.000 2.418 129 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.217 129 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.217 129 G C 1.785 176.584 174.900 -0.168 0.000 1.158 129 G CA 0.847 45.663 45.100 -0.473 0.000 0.771 129 G HN 0.464 nan 8.290 nan 0.000 0.545 130 A N 0.755 123.589 122.820 0.022 0.000 1.902 130 A HA 0.034 4.353 4.320 -0.003 0.000 0.217 130 A C 2.403 180.010 177.584 0.038 0.000 1.181 130 A CA 1.330 53.402 52.037 0.058 0.000 0.623 130 A CB -0.371 18.716 19.000 0.147 0.000 0.818 130 A HN 0.379 nan 8.150 nan 0.000 0.443 131 I N -0.568 120.053 120.570 0.085 0.000 2.163 131 I HA -0.357 3.811 4.170 -0.003 0.000 0.243 131 I C 2.556 178.680 176.117 0.012 0.000 1.085 131 I CA 1.319 62.649 61.300 0.050 0.000 1.347 131 I CB -0.509 37.550 38.000 0.099 0.000 1.044 131 I HN 0.391 nan 8.210 nan 0.000 0.408 132 C N 0.763 120.071 119.300 0.013 0.000 2.432 132 C HA -0.121 4.338 4.460 -0.003 0.000 0.277 132 C C 3.001 177.942 174.990 -0.082 0.000 1.249 132 C CA 1.120 60.123 59.018 -0.025 0.000 1.725 132 C CB -1.789 25.939 27.740 -0.021 0.000 2.028 132 C HN 0.689 nan 8.230 nan 0.000 0.477 133 G N 0.270 109.014 108.800 -0.093 0.000 2.421 133 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.216 133 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.216 133 G C 1.648 176.518 174.900 -0.049 0.000 1.171 133 G CA 1.357 46.421 45.100 -0.060 0.000 0.775 133 G HN 0.405 nan 8.290 nan 0.000 0.543 134 V N 1.658 121.536 119.914 -0.061 0.000 2.407 134 V HA -0.058 4.060 4.120 -0.003 0.000 0.248 134 V C 3.153 179.146 176.094 -0.169 0.000 1.055 134 V CA 1.815 64.072 62.300 -0.071 0.000 1.049 134 V CB -1.135 30.680 31.823 -0.013 0.000 0.662 134 V HN 0.432 nan 8.190 nan 0.000 0.455 135 G N 0.026 108.740 108.800 -0.144 0.000 2.469 135 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.219 135 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.219 135 G C 1.610 176.375 174.900 -0.225 0.000 1.150 135 G CA 1.123 46.119 45.100 -0.173 0.000 0.763 135 G HN 0.475 nan 8.290 nan 0.000 0.561 136 L N 0.065 121.148 121.223 -0.233 0.000 2.093 136 L HA -0.067 4.272 4.340 -0.003 0.000 0.208 136 L C 3.015 179.590 176.870 -0.490 0.000 1.085 136 L CA 0.395 54.990 54.840 -0.408 0.000 0.755 136 L CB -0.341 41.449 42.059 -0.449 0.000 0.904 136 L HN 0.108 nan 8.230 nan 0.000 0.435 137 V N -0.094 119.679 119.914 -0.235 0.000 2.343 137 V HA -0.314 3.804 4.120 -0.003 0.000 0.247 137 V C 2.530 178.521 176.094 -0.171 0.000 1.051 137 V CA 1.836 64.041 62.300 -0.158 0.000 1.036 137 V CB -0.548 31.218 31.823 -0.094 0.000 0.654 137 V HN 0.432 nan 8.190 nan 0.000 0.451 138 K N 0.295 120.444 120.400 -0.419 0.000 2.063 138 K HA -0.194 4.124 4.320 -0.003 0.000 0.208 138 K C 2.215 178.725 176.600 -0.150 0.000 1.048 138 K CA 1.564 57.547 56.287 -0.507 0.000 0.928 138 K CB -0.338 31.651 32.500 -0.852 0.000 0.713 138 K HN 0.432 nan 8.250 nan 0.000 0.442 139 A N 0.595 123.340 122.820 -0.125 0.000 1.940 139 A HA -0.135 4.183 4.320 -0.003 0.000 0.219 139 A C 1.960 179.700 177.584 0.261 0.000 1.176 139 A CA 1.300 53.356 52.037 0.032 0.000 0.631 139 A CB -0.753 18.245 19.000 -0.002 0.000 0.814 139 A HN 0.423 nan 8.150 nan 0.000 0.446 140 F N -0.854 119.110 119.950 0.023 0.000 2.367 140 F HA 0.093 4.619 4.527 -0.003 0.000 0.298 140 F C 1.530 177.361 175.800 0.052 0.000 1.094 140 F CA 0.704 58.733 58.000 0.049 0.000 1.409 140 F CB 0.087 39.145 39.000 0.098 0.000 1.064 140 F HN 0.279 nan 8.300 nan 0.000 0.528 141 M N -0.916 118.837 119.600 0.254 0.000 3.951 141 M HA 0.267 4.746 4.480 -0.003 0.000 0.444 141 M C 0.264 176.684 176.300 0.201 0.000 1.957 141 M CA -0.233 55.185 55.300 0.197 0.000 0.521 141 M CB 0.751 33.465 32.600 0.190 0.000 1.436 141 M HN -0.127 nan 8.290 nan 0.000 0.525 142 K N 1.579 122.075 120.400 0.159 0.000 2.032 142 K HA -0.085 4.233 4.320 -0.003 0.000 0.209 142 K C 1.667 178.387 176.600 0.200 0.000 1.048 142 K CA 2.471 58.855 56.287 0.162 0.000 0.927 142 K CB -0.150 32.410 32.500 0.101 0.000 0.712 142 K HN 0.766 nan 8.250 nan 0.000 0.441 143 G N 1.289 110.180 108.800 0.153 0.000 2.511 143 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.216 143 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.216 143 G C -1.026 173.973 174.900 0.166 0.000 1.218 143 G CA 0.797 45.976 45.100 0.132 0.000 0.788 143 G HN 0.344 nan 8.290 nan 0.000 0.560 144 P HA -0.174 nan 4.420 nan 0.000 0.216 144 P C 1.484 178.983 177.300 0.331 0.000 1.153 144 P CA 1.115 64.423 63.100 0.346 0.000 0.858 144 P CB -0.172 31.693 31.700 0.274 0.000 0.789 145 Y N 0.965 121.366 120.300 0.168 0.000 2.081 145 Y HA -0.277 4.271 4.550 -0.003 0.000 0.280 145 Y C 2.052 178.056 175.900 0.173 0.000 1.163 145 Y CA 1.896 60.078 58.100 0.138 0.000 1.135 145 Y CB -0.909 37.615 38.460 0.107 0.000 0.970 145 Y HN -0.107 nan 8.280 nan 0.000 0.498 146 N N 0.156 119.016 118.700 0.268 0.000 2.142 146 N HA -0.202 4.536 4.740 -0.003 0.000 0.186 146 N C 1.913 177.483 175.510 0.099 0.000 1.023 146 N CA 1.506 54.702 53.050 0.244 0.000 0.852 146 N CB -0.637 37.974 38.487 0.207 0.000 0.998 146 N HN 0.595 nan 8.380 nan 0.000 0.424 147 Q N -0.360 119.410 119.800 -0.050 0.000 2.084 147 Q HA -0.062 4.276 4.340 -0.003 0.000 0.202 147 Q C 0.368 176.065 176.000 -0.505 0.000 0.978 147 Q CA 1.322 56.923 55.803 -0.336 0.000 0.844 147 Q CB -0.016 28.381 28.738 -0.568 0.000 0.898 147 Q HN 0.271 nan 8.270 nan 0.000 0.426 148 F N -1.161 118.740 119.950 -0.082 0.000 2.668 148 F HA 0.373 4.898 4.527 -0.003 0.000 0.297 148 F C 1.149 176.787 175.800 -0.270 0.000 1.124 148 F CA 0.461 58.377 58.000 -0.139 0.000 1.353 148 F CB 1.116 40.045 39.000 -0.117 0.000 0.992 148 F HN 0.252 nan 8.300 nan 0.000 0.524 149 G N -0.565 108.047 108.800 -0.313 0.000 2.195 149 G HA2 -0.095 3.863 3.960 -0.003 0.000 0.224 149 G HA3 -0.095 3.863 3.960 -0.003 0.000 0.224 149 G C 1.187 175.237 174.900 -1.417 0.000 0.990 149 G CA -0.184 44.489 45.100 -0.713 0.000 0.639 149 G HN 1.024 nan 8.290 nan 0.000 0.514 150 G N -0.166 107.891 108.800 -1.239 0.000 2.168 150 G HA2 0.269 4.227 3.960 -0.003 0.000 0.257 150 G HA3 0.269 4.227 3.960 -0.003 0.000 0.257 150 G C 2.038 176.495 174.900 -0.738 0.000 0.997 150 G CA 1.076 45.219 45.100 -1.595 0.000 0.708 150 G HN 2.515 nan 8.290 nan 0.000 0.520 151 G N -1.672 106.833 108.800 -0.493 0.000 2.168 151 G HA2 0.151 4.109 3.960 -0.003 0.000 0.257 151 G HA3 0.151 4.109 3.960 -0.003 0.000 0.257 151 G C 0.743 175.481 174.900 -0.270 0.000 0.997 151 G CA 1.244 46.200 45.100 -0.240 0.000 0.708 151 G HN 2.322 nan 8.290 nan 0.000 0.520 152 A N -0.550 122.015 122.820 -0.425 0.000 2.340 152 A HA 0.681 4.999 4.320 -0.003 0.000 0.268 152 A C 0.331 177.687 177.584 -0.379 0.000 1.100 152 A CA -0.107 51.699 52.037 -0.385 0.000 0.803 152 A CB 0.403 19.147 19.000 -0.426 0.000 1.043 152 A HN 0.512 nan 8.150 nan 0.000 0.488 153 N N 0.287 118.699 118.700 -0.480 0.000 2.479 153 N HA 0.541 5.279 4.740 -0.003 0.000 0.285 153 N C -0.345 174.882 175.510 -0.472 0.000 1.075 153 N CA 0.233 52.874 53.050 -0.682 0.000 0.967 153 N CB 1.245 38.854 38.487 -1.465 0.000 1.137 153 N HN 0.821 nan 8.380 nan 0.000 0.472 154 S N -0.524 115.065 115.700 -0.185 0.000 2.643 154 S HA 0.390 4.858 4.470 -0.003 0.000 0.270 154 S C -1.074 173.607 174.600 0.135 0.000 1.166 154 S CA -1.027 57.235 58.200 0.104 0.000 0.815 154 S CB 0.605 63.836 63.200 0.052 0.000 1.139 154 S HN 0.119 nan 8.310 nan 0.000 0.472 155 V N 1.935 121.932 119.914 0.140 0.000 2.470 155 V HA 0.596 4.714 4.120 -0.003 0.000 0.276 155 V C 1.148 177.301 176.094 0.097 0.000 1.040 155 V CA 0.038 62.392 62.300 0.090 0.000 1.008 155 V CB 0.005 31.872 31.823 0.074 0.000 0.990 155 V HN 1.170 nan 8.190 nan 0.000 0.477 156 A N 5.129 128.009 122.820 0.100 0.000 2.425 156 A HA 0.466 4.784 4.320 -0.003 0.000 0.242 156 A C -0.145 177.581 177.584 0.236 0.000 1.077 156 A CA -0.376 51.758 52.037 0.162 0.000 0.781 156 A CB 0.112 19.220 19.000 0.180 0.000 1.020 156 A HN 0.793 nan 8.150 nan 0.000 0.494 157 L N 1.625 122.936 121.223 0.147 0.000 2.499 157 L HA 0.430 4.768 4.340 -0.003 0.000 0.273 157 L C 1.354 178.247 176.870 0.039 0.000 1.195 157 L CA 2.211 57.103 54.840 0.087 0.000 0.882 157 L CB 0.402 42.492 42.059 0.051 0.000 1.133 157 L HN 1.424 nan 8.230 nan 0.000 0.483 158 G N 2.367 111.151 108.800 -0.026 0.000 2.238 158 G HA2 -0.254 3.705 3.960 -0.003 0.000 0.217 158 G HA3 -0.254 3.705 3.960 -0.003 0.000 0.217 158 G C -0.127 174.583 174.900 -0.317 0.000 0.996 158 G CA 0.037 45.015 45.100 -0.203 0.000 0.632 158 G HN 0.523 nan 8.290 nan 0.000 0.503 159 Y N 1.686 121.989 120.300 0.006 0.000 2.446 159 Y HA 0.603 5.151 4.550 -0.003 0.000 0.338 159 Y C 0.581 176.486 175.900 0.007 0.000 1.055 159 Y CA -0.569 57.532 58.100 0.002 0.000 1.101 159 Y CB 1.264 39.721 38.460 -0.005 0.000 1.221 159 Y HN 0.400 nan 8.280 nan 0.000 0.460 160 N N 0.240 119.036 118.700 0.160 0.000 2.491 160 N HA 0.247 4.985 4.740 -0.003 0.000 0.279 160 N C 0.231 175.792 175.510 0.085 0.000 1.236 160 N CA -0.751 52.362 53.050 0.105 0.000 0.982 160 N CB 0.808 39.340 38.487 0.075 0.000 1.194 160 N HN 0.319 nan 8.380 nan 0.000 0.582 161 K N -0.699 119.746 120.400 0.075 0.000 2.217 161 K HA 0.036 4.355 4.320 -0.003 0.000 0.202 161 K C 1.762 178.374 176.600 0.019 0.000 1.051 161 K CA 1.083 57.394 56.287 0.039 0.000 0.952 161 K CB -0.785 31.795 32.500 0.132 0.000 0.736 161 K HN 0.783 nan 8.250 nan 0.000 0.453 162 G N 1.090 109.926 108.800 0.060 0.000 2.418 162 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.217 162 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.217 162 G C 1.569 176.477 174.900 0.013 0.000 1.158 162 G CA 1.167 46.297 45.100 0.049 0.000 0.771 162 G HN 0.229 nan 8.290 nan 0.000 0.545 163 T N 1.564 116.132 114.554 0.024 0.000 2.708 163 T HA 0.030 4.378 4.350 -0.003 0.000 0.266 163 T C 2.847 177.518 174.700 -0.049 0.000 1.037 163 T CA 1.542 63.654 62.100 0.019 0.000 1.146 163 T CB -0.398 68.530 68.868 0.101 0.000 0.865 163 T HN 0.356 nan 8.240 nan 0.000 0.435 164 A N 1.159 123.930 122.820 -0.082 0.000 1.908 164 A HA -0.049 4.269 4.320 -0.003 0.000 0.218 164 A C 2.245 179.693 177.584 -0.227 0.000 1.181 164 A CA 1.415 53.349 52.037 -0.172 0.000 0.627 164 A CB -0.859 18.021 19.000 -0.199 0.000 0.818 164 A HN 0.408 nan 8.150 nan 0.000 0.445 165 L N -0.003 121.085 121.223 -0.225 0.000 2.017 165 L HA -0.011 4.327 4.340 -0.003 0.000 0.208 165 L C 2.467 179.268 176.870 -0.115 0.000 1.073 165 L CA 2.320 57.025 54.840 -0.224 0.000 0.745 165 L CB -1.067 40.903 42.059 -0.148 0.000 0.894 165 L HN 0.315 nan 8.230 nan 0.000 0.432 166 G N -1.076 107.683 108.800 -0.069 0.000 2.446 166 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.217 166 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.217 166 G C 1.603 176.468 174.900 -0.058 0.000 1.168 166 G CA 0.890 45.962 45.100 -0.046 0.000 0.771 166 G HN 0.634 nan 8.290 nan 0.000 0.551 167 A N 0.498 123.271 122.820 -0.079 0.000 1.933 167 A HA -0.007 4.311 4.320 -0.003 0.000 0.218 167 A C 2.252 179.792 177.584 -0.073 0.000 1.175 167 A CA 1.899 53.885 52.037 -0.085 0.000 0.628 167 A CB -0.266 18.660 19.000 -0.124 0.000 0.814 167 A HN 0.313 nan 8.150 nan 0.000 0.444 168 E N -0.080 120.068 120.200 -0.086 0.000 2.106 168 E HA -0.118 4.231 4.350 -0.003 0.000 0.192 168 E C 1.997 178.597 176.600 0.000 0.000 0.984 168 E CA 0.970 57.337 56.400 -0.054 0.000 0.806 168 E CB -0.361 29.272 29.700 -0.112 0.000 0.750 168 E HN 0.735 nan 8.360 nan 0.000 0.458 169 I N 0.927 121.497 120.570 0.001 0.000 2.142 169 I HA -0.267 3.901 4.170 -0.003 0.000 0.240 169 I C 2.470 178.639 176.117 0.087 0.000 1.078 169 I CA 1.070 62.405 61.300 0.058 0.000 1.343 169 I CB -0.253 37.769 38.000 0.037 0.000 1.046 169 I HN 0.022 nan 8.210 nan 0.000 0.405 170 I N 0.540 121.129 120.570 0.033 0.000 2.315 170 I HA -0.188 3.981 4.170 -0.003 0.000 0.248 170 I C 2.643 178.832 176.117 0.119 0.000 1.117 170 I CA 1.495 62.822 61.300 0.045 0.000 1.404 170 I CB -0.865 37.120 38.000 -0.025 0.000 1.071 170 I HN 0.275 nan 8.210 nan 0.000 0.419 171 G N 0.294 109.129 108.800 0.058 0.000 2.418 171 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.217 171 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.217 171 G C 1.656 176.609 174.900 0.088 0.000 1.158 171 G CA 1.371 46.496 45.100 0.042 0.000 0.771 171 G HN 0.293 nan 8.290 nan 0.000 0.545 172 T N 0.508 115.128 114.554 0.110 0.000 2.904 172 T HA -0.030 4.318 4.350 -0.003 0.000 0.267 172 T C 1.881 176.687 174.700 0.176 0.000 1.059 172 T CA 0.748 62.925 62.100 0.129 0.000 1.137 172 T CB -0.215 68.738 68.868 0.141 0.000 0.879 172 T HN 0.262 nan 8.240 nan 0.000 0.467 173 F N 2.165 122.160 119.950 0.075 0.000 2.095 173 F HA -0.158 4.367 4.527 -0.003 0.000 0.298 173 F C 2.212 178.099 175.800 0.145 0.000 1.104 173 F CA 0.965 59.020 58.000 0.091 0.000 1.232 173 F CB -0.585 38.429 39.000 0.023 0.000 0.987 173 F HN -0.110 nan 8.300 nan 0.000 0.475 174 V N 0.834 120.923 119.914 0.292 0.000 2.252 174 V HA -0.330 3.788 4.120 -0.003 0.000 0.249 174 V C 2.385 178.534 176.094 0.091 0.000 1.056 174 V CA 2.035 64.458 62.300 0.205 0.000 1.022 174 V CB -1.010 30.920 31.823 0.178 0.000 0.641 174 V HN 0.520 nan 8.190 nan 0.000 0.445 175 L N 0.034 121.303 121.223 0.077 0.000 1.994 175 L HA -0.109 4.229 4.340 -0.003 0.000 0.208 175 L C 2.292 179.171 176.870 0.014 0.000 1.071 175 L CA 2.066 56.935 54.840 0.048 0.000 0.745 175 L CB -0.585 41.508 42.059 0.057 0.000 0.892 175 L HN 0.128 nan 8.230 nan 0.000 0.431 176 V N -0.963 118.964 119.914 0.021 0.000 2.548 176 V HA -0.237 3.881 4.120 -0.003 0.000 0.249 176 V C 2.302 178.465 176.094 0.114 0.000 1.055 176 V CA 1.488 63.811 62.300 0.038 0.000 1.065 176 V CB -1.062 30.814 31.823 0.089 0.000 0.681 176 V HN 0.624 nan 8.190 nan 0.000 0.462 177 Y N 2.085 122.273 120.300 -0.186 0.000 2.165 177 Y HA -0.270 4.278 4.550 -0.003 0.000 0.286 177 Y C 2.573 178.451 175.900 -0.037 0.000 1.155 177 Y CA 2.125 60.111 58.100 -0.191 0.000 1.164 177 Y CB -0.993 37.184 38.460 -0.473 0.000 0.978 177 Y HN 0.266 nan 8.280 nan 0.000 0.513 178 T N 0.032 114.476 114.554 -0.183 0.000 2.708 178 T HA -0.174 4.174 4.350 -0.003 0.000 0.266 178 T C 2.205 176.817 174.700 -0.147 0.000 1.037 178 T CA 1.814 63.784 62.100 -0.217 0.000 1.146 178 T CB -0.871 67.940 68.868 -0.096 0.000 0.865 178 T HN 0.209 nan 8.240 nan 0.000 0.435 179 V N 0.857 120.701 119.914 -0.116 0.000 2.252 179 V HA -0.185 3.933 4.120 -0.003 0.000 0.249 179 V C 2.148 178.081 176.094 -0.267 0.000 1.056 179 V CA 1.789 63.978 62.300 -0.185 0.000 1.022 179 V CB -0.820 30.853 31.823 -0.250 0.000 0.641 179 V HN 0.380 nan 8.190 nan 0.000 0.445 180 F N 0.961 120.741 119.950 -0.283 0.000 2.126 180 F HA -0.186 4.339 4.527 -0.004 0.000 0.299 180 F C 2.662 178.189 175.800 -0.455 0.000 1.096 180 F CA 1.976 59.671 58.000 -0.507 0.000 1.255 180 F CB -0.669 37.804 39.000 -0.877 0.000 0.997 180 F HN 0.076 nan 8.300 nan 0.000 0.479 181 S N -0.567 115.050 115.700 -0.139 0.000 2.474 181 S HA -0.043 4.425 4.470 -0.003 0.000 0.235 181 S C 1.950 176.524 174.600 -0.044 0.000 0.997 181 S CA 0.791 58.961 58.200 -0.049 0.000 0.949 181 S CB -0.420 62.675 63.200 -0.176 0.000 0.766 181 S HN 0.346 nan 8.310 nan 0.000 0.517 182 A N 1.642 124.416 122.820 -0.078 0.000 2.308 182 A HA 0.236 4.554 4.320 -0.003 0.000 0.217 182 A C 1.150 178.709 177.584 -0.042 0.000 1.216 182 A CA -0.054 51.954 52.037 -0.048 0.000 0.864 182 A CB -0.474 18.501 19.000 -0.042 0.000 0.902 182 A HN 0.456 nan 8.150 nan 0.000 0.499 183 T N -0.981 113.537 114.554 -0.059 0.000 2.901 183 T HA 0.270 4.618 4.350 -0.003 0.000 0.301 183 T C -0.377 174.321 174.700 -0.003 0.000 1.012 183 T CA -0.474 61.597 62.100 -0.049 0.000 1.135 183 T CB 1.192 70.018 68.868 -0.070 0.000 0.936 183 T HN 0.192 nan 8.240 nan 0.000 0.539 184 D N 3.819 124.218 120.400 -0.000 0.000 2.316 184 D HA 0.181 4.819 4.640 -0.003 0.000 0.245 184 D C -1.027 175.286 176.300 0.021 0.000 1.171 184 D CA -2.261 51.746 54.000 0.012 0.000 0.856 184 D CB 1.632 42.436 40.800 0.006 0.000 1.090 184 D HN 0.331 nan 8.370 nan 0.000 0.476 185 P HA -0.080 nan 4.420 nan 0.000 0.221 185 P C 0.755 178.076 177.300 0.034 0.000 1.150 185 P CA 0.877 64.000 63.100 0.038 0.000 0.800 185 P CB 0.665 32.388 31.700 0.039 0.000 0.787 186 K N -0.843 119.572 120.400 0.026 0.000 2.276 186 K HA 0.128 4.446 4.320 -0.003 0.000 0.198 186 K C 1.133 177.745 176.600 0.020 0.000 1.052 186 K CA 0.299 56.601 56.287 0.024 0.000 0.984 186 K CB 0.387 32.898 32.500 0.018 0.000 0.836 186 K HN 0.117 nan 8.250 nan 0.000 0.490 187 R N 0.855 121.362 120.500 0.012 0.000 2.514 187 R HA 0.381 4.719 4.340 -0.003 0.000 0.301 187 R C -0.665 175.632 176.300 -0.005 0.000 0.962 187 R CA -0.289 55.810 56.100 -0.001 0.000 0.882 187 R CB 2.110 32.406 30.300 -0.007 0.000 1.143 187 R HN -0.106 nan 8.270 nan 0.000 0.452 188 S N 0.579 116.266 115.700 -0.022 0.000 2.634 188 S HA 0.588 5.056 4.470 -0.003 0.000 0.296 188 S C -0.540 174.036 174.600 -0.041 0.000 1.104 188 S CA -0.795 57.388 58.200 -0.029 0.000 0.920 188 S CB 1.993 65.157 63.200 -0.059 0.000 1.111 188 S HN 0.720 nan 8.310 nan 0.000 0.493 189 A N 1.350 124.149 122.820 -0.034 0.000 2.466 189 A HA 0.351 4.669 4.320 -0.003 0.000 0.238 189 A C 0.527 178.085 177.584 -0.044 0.000 1.074 189 A CA -0.123 51.891 52.037 -0.038 0.000 0.774 189 A CB -0.137 18.846 19.000 -0.028 0.000 1.015 189 A HN 0.832 nan 8.150 nan 0.000 0.498 190 R N 1.497 121.976 120.500 -0.035 0.000 2.584 190 R HA -0.064 4.274 4.340 -0.003 0.000 0.315 190 R C -0.736 175.554 176.300 -0.017 0.000 0.863 190 R CA 1.120 57.205 56.100 -0.024 0.000 1.139 190 R CB -0.501 29.796 30.300 -0.006 0.000 0.880 190 R HN 0.786 nan 8.270 nan 0.000 0.413 191 D N 1.547 121.926 120.400 -0.036 0.000 2.746 191 D HA -0.184 4.455 4.640 -0.003 0.000 0.236 191 D C -0.750 175.520 176.300 -0.051 0.000 1.129 191 D CA 1.744 55.725 54.000 -0.031 0.000 0.691 191 D CB -1.131 39.685 40.800 0.027 0.000 1.077 191 D HN 0.651 nan 8.370 nan 0.000 0.432 192 S N -1.604 114.017 115.700 -0.131 0.000 2.672 192 S HA 0.503 4.971 4.470 -0.003 0.000 0.271 192 S C -0.009 174.402 174.600 -0.316 0.000 1.171 192 S CA -0.836 57.289 58.200 -0.125 0.000 0.817 192 S CB 1.858 65.047 63.200 -0.018 0.000 1.150 192 S HN 0.099 nan 8.310 nan 0.000 0.478 193 H N -0.195 118.886 119.070 0.018 0.000 2.528 193 H HA 0.344 4.898 4.556 -0.003 0.000 0.282 193 H C -0.269 175.068 175.328 0.015 0.000 1.097 193 H CA 0.055 56.111 56.048 0.014 0.000 1.121 193 H CB 0.525 30.294 29.762 0.012 0.000 1.590 193 H HN 0.337 nan 8.280 nan 0.000 0.553 194 V N 5.712 125.671 119.914 0.075 0.000 2.446 194 V HA 0.055 4.173 4.120 -0.003 0.000 0.276 194 V C -1.792 174.332 176.094 0.051 0.000 1.030 194 V CA -1.188 61.155 62.300 0.072 0.000 1.033 194 V CB 0.831 32.694 31.823 0.067 0.000 0.993 194 V HN 0.142 nan 8.190 nan 0.000 0.477 195 P HA 0.199 nan 4.420 nan 0.000 0.271 195 P C -0.063 177.244 177.300 0.013 0.000 1.218 195 P CA -0.177 62.934 63.100 0.019 0.000 0.780 195 P CB 0.941 32.640 31.700 -0.002 0.000 0.901 196 I N 2.253 122.821 120.570 -0.003 0.000 2.634 196 I HA 0.080 4.248 4.170 -0.003 0.000 0.284 196 I C 0.678 176.787 176.117 -0.012 0.000 1.124 196 I CA -0.059 61.233 61.300 -0.014 0.000 1.417 196 I CB 0.111 38.095 38.000 -0.026 0.000 1.396 196 I HN 0.107 nan 8.210 nan 0.000 0.571 197 L N 5.534 126.752 121.223 -0.010 0.000 2.346 197 L HA 0.560 4.898 4.340 -0.003 0.000 0.274 197 L C 0.129 177.011 176.870 0.020 0.000 1.007 197 L CA -0.929 53.907 54.840 -0.007 0.000 0.818 197 L CB 1.724 43.780 42.059 -0.005 0.000 1.284 197 L HN 0.597 nan 8.230 nan 0.000 0.424 198 A N 3.976 126.815 122.820 0.033 0.000 2.395 198 A HA 0.365 4.683 4.320 -0.003 0.000 0.286 198 A C -1.537 176.125 177.584 0.130 0.000 1.193 198 A CA -1.072 51.012 52.037 0.079 0.000 0.852 198 A CB -0.168 18.868 19.000 0.059 0.000 1.118 198 A HN 0.593 nan 8.150 nan 0.000 0.524 199 P HA -0.111 nan 4.420 nan 0.000 0.222 199 P C 1.417 178.986 177.300 0.448 0.000 1.153 199 P CA 0.372 63.660 63.100 0.315 0.000 0.798 199 P CB 0.215 32.125 31.700 0.349 0.000 0.796 200 L N 1.193 122.641 121.223 0.374 0.000 2.027 200 L HA 0.032 4.370 4.340 -0.003 0.000 0.206 200 L C -0.754 176.216 176.870 0.167 0.000 1.074 200 L CA 2.491 57.401 54.840 0.117 0.000 0.745 200 L CB -2.212 39.775 42.059 -0.120 0.000 0.898 200 L HN -0.031 nan 8.230 nan 0.000 0.433 201 P HA -0.116 nan 4.420 nan 0.000 0.218 201 P C 2.026 179.415 177.300 0.147 0.000 1.149 201 P CA 1.589 64.747 63.100 0.097 0.000 0.817 201 P CB -0.004 31.709 31.700 0.021 0.000 0.785 202 I N -0.751 119.901 120.570 0.136 0.000 2.202 202 I HA -0.139 4.029 4.170 -0.003 0.000 0.242 202 I C 2.565 178.779 176.117 0.162 0.000 1.091 202 I CA 1.708 63.078 61.300 0.115 0.000 1.368 202 I CB -1.332 36.716 38.000 0.080 0.000 1.058 202 I HN -0.010 nan 8.210 nan 0.000 0.410 203 G N 0.600 109.535 108.800 0.224 0.000 2.469 203 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.219 203 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.219 203 G C 1.597 176.603 174.900 0.177 0.000 1.150 203 G CA 0.682 45.917 45.100 0.225 0.000 0.763 203 G HN 0.218 nan 8.290 nan 0.000 0.561 204 F N 1.689 121.714 119.950 0.125 0.000 2.186 204 F HA 0.092 4.617 4.527 -0.003 0.000 0.299 204 F C 2.999 178.865 175.800 0.111 0.000 1.090 204 F CA 1.007 59.095 58.000 0.145 0.000 1.307 204 F CB -0.163 38.890 39.000 0.088 0.000 1.019 204 F HN 0.240 nan 8.300 nan 0.000 0.489 205 A N -0.393 122.568 122.820 0.236 0.000 1.908 205 A HA -0.155 4.163 4.320 -0.003 0.000 0.218 205 A C 2.338 179.996 177.584 0.123 0.000 1.181 205 A CA 1.982 54.102 52.037 0.139 0.000 0.627 205 A CB -1.244 17.814 19.000 0.096 0.000 0.818 205 A HN 0.172 nan 8.150 nan 0.000 0.445 206 V N -0.937 119.070 119.914 0.156 0.000 2.295 206 V HA -0.237 3.881 4.120 -0.003 0.000 0.246 206 V C 2.272 178.531 176.094 0.275 0.000 1.049 206 V CA 2.112 64.544 62.300 0.221 0.000 1.024 206 V CB -1.014 30.944 31.823 0.225 0.000 0.648 206 V HN 0.629 nan 8.190 nan 0.000 0.447 207 F N 0.547 120.459 119.950 -0.063 0.000 2.065 207 F HA -0.252 4.273 4.527 -0.003 0.000 0.298 207 F C 2.394 178.092 175.800 -0.170 0.000 1.112 207 F CA 1.940 59.788 58.000 -0.252 0.000 1.212 207 F CB -0.507 38.102 39.000 -0.652 0.000 0.975 207 F HN 0.046 nan 8.300 nan 0.000 0.476 208 M N -0.062 119.346 119.600 -0.320 0.000 2.108 208 M HA -0.179 4.299 4.480 -0.003 0.000 0.261 208 M C 2.282 178.465 176.300 -0.194 0.000 1.066 208 M CA 1.372 56.467 55.300 -0.342 0.000 1.107 208 M CB -1.650 30.866 32.600 -0.140 0.000 1.356 208 M HN 0.105 nan 8.290 nan 0.000 0.406 209 V N -0.724 119.145 119.914 -0.074 0.000 2.515 209 V HA -0.238 3.880 4.120 -0.003 0.000 0.250 209 V C 2.411 178.406 176.094 -0.164 0.000 1.058 209 V CA 1.361 63.607 62.300 -0.089 0.000 1.064 209 V CB -0.955 30.837 31.823 -0.052 0.000 0.675 209 V HN 0.449 nan 8.190 nan 0.000 0.461 210 H N -0.221 118.760 119.070 -0.149 0.000 2.353 210 H HA -0.090 4.464 4.556 -0.003 0.000 0.300 210 H C 2.355 177.573 175.328 -0.183 0.000 1.090 210 H CA 1.715 57.664 56.048 -0.166 0.000 1.327 210 H CB -0.069 29.628 29.762 -0.108 0.000 1.383 210 H HN 0.342 nan 8.280 nan 0.000 0.508 211 L N 0.162 121.293 121.223 -0.152 0.000 2.079 211 L HA -0.187 4.151 4.340 -0.003 0.000 0.210 211 L C 2.806 179.587 176.870 -0.147 0.000 1.081 211 L CA 1.142 55.862 54.840 -0.199 0.000 0.752 211 L CB -0.368 41.486 42.059 -0.341 0.000 0.896 211 L HN 0.242 nan 8.230 nan 0.000 0.433 212 A N -1.308 121.423 122.820 -0.149 0.000 1.984 212 A HA -0.035 4.284 4.320 -0.003 0.000 0.214 212 A C 2.172 179.675 177.584 -0.135 0.000 1.173 212 A CA 1.478 53.442 52.037 -0.122 0.000 0.673 212 A CB -0.261 18.674 19.000 -0.108 0.000 0.830 212 A HN 0.352 nan 8.150 nan 0.000 0.453 213 T N -0.635 113.814 114.554 -0.176 0.000 2.990 213 T HA 0.217 4.565 4.350 -0.003 0.000 0.249 213 T C 1.633 176.194 174.700 -0.232 0.000 1.039 213 T CA 0.175 62.146 62.100 -0.215 0.000 1.036 213 T CB -0.140 68.580 68.868 -0.246 0.000 0.994 213 T HN 0.298 nan 8.240 nan 0.000 0.489 214 I N 2.007 122.455 120.570 -0.204 0.000 2.145 214 I HA -0.175 3.993 4.170 -0.003 0.000 0.244 214 I C -0.768 175.265 176.117 -0.140 0.000 1.075 214 I CA 1.617 62.819 61.300 -0.164 0.000 1.332 214 I CB -1.076 36.869 38.000 -0.092 0.000 1.033 214 I HN 0.182 nan 8.210 nan 0.000 0.410 215 P HA -0.113 nan 4.420 nan 0.000 0.220 215 P C 1.587 178.767 177.300 -0.199 0.000 1.148 215 P CA 1.417 64.473 63.100 -0.073 0.000 0.803 215 P CB 0.034 31.731 31.700 -0.004 0.000 0.782 216 I N -1.612 118.721 120.570 -0.396 0.000 2.385 216 I HA -0.070 4.098 4.170 -0.003 0.000 0.244 216 I C 1.739 177.637 176.117 -0.365 0.000 1.089 216 I CA 1.919 62.782 61.300 -0.728 0.000 1.410 216 I CB -0.686 36.901 38.000 -0.688 0.000 1.117 216 I HN 0.023 nan 8.210 nan 0.000 0.429 217 T N -3.583 110.841 114.554 -0.216 0.000 3.087 217 T HA 0.418 4.766 4.350 -0.003 0.000 0.283 217 T C 1.340 175.934 174.700 -0.177 0.000 0.956 217 T CA 0.397 62.449 62.100 -0.079 0.000 0.894 217 T CB 1.060 70.004 68.868 0.127 0.000 1.160 217 T HN 0.478 nan 8.240 nan 0.000 0.532 218 G N 1.648 110.324 108.800 -0.207 0.000 2.253 218 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.251 218 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.251 218 G C 0.339 175.029 174.900 -0.349 0.000 0.998 218 G CA 0.114 45.069 45.100 -0.241 0.000 0.621 218 G HN 1.595 nan 8.290 nan 0.000 0.524 219 T N -1.533 112.800 114.554 -0.369 0.000 0.758 219 T HA 0.210 4.559 4.350 -0.003 0.000 0.752 219 T C 1.399 175.826 174.700 -0.454 0.000 0.988 219 T CA 1.414 63.217 62.100 -0.495 0.000 3.970 219 T CB -1.305 66.946 68.868 -1.028 0.000 2.245 219 T HN 1.845 nan 8.240 nan 0.000 0.393 220 G N 2.161 110.809 108.800 -0.255 0.000 2.724 220 G HA2 0.469 4.428 3.960 -0.003 0.000 0.217 220 G HA3 0.469 4.428 3.960 -0.003 0.000 0.217 220 G C 1.380 176.231 174.900 -0.082 0.000 1.251 220 G CA 0.365 45.350 45.100 -0.192 0.000 0.867 220 G HN 2.002 nan 8.290 nan 0.000 0.590 221 I N -1.011 119.556 120.570 -0.005 0.000 5.839 221 I HA -0.264 3.904 4.170 -0.003 0.000 0.194 221 I C -0.674 175.474 176.117 0.052 0.000 1.676 221 I CA 1.212 62.528 61.300 0.025 0.000 2.300 221 I CB -1.668 36.332 38.000 0.001 0.000 3.105 221 I HN 0.272 nan 8.210 nan 0.000 0.327 222 N N 0.694 119.410 118.700 0.028 0.000 3.049 222 N HA 0.324 5.062 4.740 -0.003 0.000 0.241 222 N C -2.117 173.336 175.510 -0.095 0.000 1.323 222 N CA -1.263 51.805 53.050 0.031 0.000 0.824 222 N CB 1.424 40.001 38.487 0.149 0.000 1.557 222 N HN -0.175 nan 8.380 nan 0.000 0.612 223 P HA -0.070 nan 4.420 nan 0.000 0.216 223 P C 1.119 178.117 177.300 -0.503 0.000 1.150 223 P CA 1.519 64.128 63.100 -0.818 0.000 0.837 223 P CB 0.371 31.108 31.700 -1.605 0.000 0.786 224 A N 0.124 122.840 122.820 -0.174 0.000 1.902 224 A HA -0.230 4.088 4.320 -0.003 0.000 0.217 224 A C 2.427 180.109 177.584 0.163 0.000 1.181 224 A CA 1.506 53.608 52.037 0.109 0.000 0.623 224 A CB -1.158 17.940 19.000 0.164 0.000 0.818 224 A HN 0.000 nan 8.150 nan 0.000 0.443 225 R N 0.229 120.805 120.500 0.127 0.000 2.081 225 R HA -0.095 4.243 4.340 -0.003 0.000 0.235 225 R C 2.078 178.384 176.300 0.010 0.000 1.131 225 R CA 2.056 58.222 56.100 0.111 0.000 0.960 225 R CB -0.597 29.819 30.300 0.193 0.000 0.856 225 R HN 0.477 nan 8.270 nan 0.000 0.436 226 S N 0.401 116.074 115.700 -0.045 0.000 2.371 226 S HA -0.092 4.376 4.470 -0.003 0.000 0.224 226 S C 1.471 176.086 174.600 0.024 0.000 1.029 226 S CA 1.098 59.223 58.200 -0.124 0.000 0.978 226 S CB -0.377 62.719 63.200 -0.173 0.000 0.833 226 S HN 0.384 nan 8.310 nan 0.000 0.466 227 F N 2.610 122.579 119.950 0.031 0.000 2.113 227 F HA 0.080 4.605 4.527 -0.003 0.000 0.297 227 F C 2.312 178.185 175.800 0.121 0.000 1.103 227 F CA 1.167 59.285 58.000 0.197 0.000 1.248 227 F CB -1.063 38.209 39.000 0.454 0.000 0.999 227 F HN 0.212 nan 8.300 nan 0.000 0.475 228 G N -0.090 108.778 108.800 0.112 0.000 2.476 228 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.218 228 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.218 228 G C 1.818 176.674 174.900 -0.073 0.000 1.164 228 G CA 1.023 46.119 45.100 -0.006 0.000 0.768 228 G HN 0.608 nan 8.290 nan 0.000 0.560 229 A N 0.981 123.761 122.820 -0.066 0.000 1.930 229 A HA 0.350 4.669 4.320 -0.003 0.000 0.217 229 A C 2.825 180.339 177.584 -0.115 0.000 1.175 229 A CA 2.105 54.108 52.037 -0.058 0.000 0.627 229 A CB -0.746 18.191 19.000 -0.105 0.000 0.815 229 A HN 0.804 nan 8.150 nan 0.000 0.443 230 A N -0.365 122.272 122.820 -0.305 0.000 1.883 230 A HA -0.044 4.274 4.320 -0.003 0.000 0.217 230 A C 2.223 179.469 177.584 -0.563 0.000 1.186 230 A CA 1.873 53.508 52.037 -0.669 0.000 0.624 230 A CB -1.063 17.250 19.000 -1.145 0.000 0.822 230 A HN 0.403 nan 8.150 nan 0.000 0.444 231 V N 0.414 120.111 119.914 -0.361 0.000 2.287 231 V HA -0.266 3.853 4.120 -0.003 0.000 0.248 231 V C 2.405 178.529 176.094 0.050 0.000 1.053 231 V CA 1.968 64.247 62.300 -0.036 0.000 1.027 231 V CB -0.612 31.078 31.823 -0.221 0.000 0.646 231 V HN 0.525 nan 8.190 nan 0.000 0.447 232 I N -1.362 119.227 120.570 0.030 0.000 2.400 232 I HA -0.094 4.074 4.170 -0.003 0.000 0.248 232 I C 2.224 178.475 176.117 0.224 0.000 1.109 232 I CA 1.507 62.859 61.300 0.088 0.000 1.425 232 I CB -1.039 36.978 38.000 0.029 0.000 1.094 232 I HN 0.326 nan 8.210 nan 0.000 0.425 233 F N 2.268 122.284 119.950 0.109 0.000 2.163 233 F HA -0.088 4.437 4.527 -0.003 0.000 0.297 233 F C 1.093 176.928 175.800 0.057 0.000 1.094 233 F CA 0.840 58.915 58.000 0.126 0.000 1.290 233 F CB -0.199 38.786 39.000 -0.024 0.000 1.017 233 F HN 0.220 nan 8.300 nan 0.000 0.483 234 N N 0.491 119.183 118.700 -0.013 0.000 2.681 234 N HA -0.219 4.519 4.740 -0.003 0.000 0.259 234 N C -0.938 174.535 175.510 -0.061 0.000 1.066 234 N CA 0.717 53.812 53.050 0.075 0.000 0.717 234 N CB -1.130 37.438 38.487 0.136 0.000 0.885 234 N HN 0.487 nan 8.380 nan 0.000 0.547 235 S N -0.097 115.552 115.700 -0.085 0.000 2.566 235 S HA 0.576 5.044 4.470 -0.003 0.000 0.298 235 S C 1.214 175.930 174.600 0.194 0.000 1.083 235 S CA -0.707 57.473 58.200 -0.035 0.000 0.978 235 S CB 1.493 64.609 63.200 -0.139 0.000 1.073 235 S HN 0.200 nan 8.310 nan 0.000 0.491 236 N N 2.144 120.953 118.700 0.181 0.000 2.069 236 N HA -0.116 4.622 4.740 -0.003 0.000 0.191 236 N C 1.596 177.241 175.510 0.224 0.000 1.031 236 N CA 1.065 54.250 53.050 0.226 0.000 0.852 236 N CB -0.483 38.088 38.487 0.140 0.000 1.018 236 N HN 0.658 nan 8.380 nan 0.000 0.423 237 K N 1.354 121.853 120.400 0.164 0.000 2.059 237 K HA -0.111 4.207 4.320 -0.003 0.000 0.212 237 K C 1.896 178.598 176.600 0.170 0.000 1.050 237 K CA 1.058 57.439 56.287 0.156 0.000 0.927 237 K CB -0.413 32.166 32.500 0.131 0.000 0.714 237 K HN -0.010 nan 8.250 nan 0.000 0.447 238 V N -0.543 119.457 119.914 0.144 0.000 2.358 238 V HA -0.224 3.895 4.120 -0.003 0.000 0.246 238 V C 2.064 178.211 176.094 0.088 0.000 1.047 238 V CA 1.784 64.122 62.300 0.064 0.000 1.035 238 V CB -0.527 31.292 31.823 -0.006 0.000 0.658 238 V HN 0.410 nan 8.190 nan 0.000 0.452 239 W N 0.110 121.515 121.300 0.176 0.000 2.402 239 W HA -0.118 4.542 4.660 0.000 0.000 0.286 239 W C 2.251 178.896 176.519 0.210 0.000 1.221 239 W CA 0.827 58.283 57.345 0.185 0.000 1.257 239 W CB -0.174 29.368 29.460 0.137 0.000 1.120 239 W HN 0.255 nan 8.180 nan 0.000 0.551 240 D N -0.220 120.427 120.400 0.411 0.000 2.178 240 D HA -0.145 4.493 4.640 -0.003 0.000 0.202 240 D C 1.252 177.776 176.300 0.375 0.000 0.974 240 D CA 1.327 55.534 54.000 0.345 0.000 0.841 240 D CB -0.355 40.597 40.800 0.253 0.000 0.953 240 D HN 0.123 nan 8.370 nan 0.000 0.478 241 D N -0.464 120.114 120.400 0.297 0.000 2.350 241 D HA -0.050 4.588 4.640 -0.003 0.000 0.213 241 D C 1.828 178.205 176.300 0.128 0.000 1.031 241 D CA 0.143 54.246 54.000 0.171 0.000 0.861 241 D CB 0.100 41.025 40.800 0.208 0.000 0.926 241 D HN 0.130 nan 8.370 nan 0.000 0.520 242 Q N 0.755 120.771 119.800 0.360 0.000 2.170 242 Q HA -0.142 4.196 4.340 -0.003 0.000 0.203 242 Q C 2.001 178.260 176.000 0.431 0.000 0.976 242 Q CA 1.288 57.383 55.803 0.487 0.000 0.858 242 Q CB -0.400 28.689 28.738 0.586 0.000 0.907 242 Q HN 0.536 nan 8.270 nan 0.000 0.433 243 W N -0.026 121.435 121.300 0.268 0.000 2.350 243 W HA -0.153 4.506 4.660 -0.001 0.000 0.289 243 W C 1.247 177.810 176.519 0.073 0.000 1.215 243 W CA 0.666 58.114 57.345 0.172 0.000 1.236 243 W CB -0.896 28.608 29.460 0.074 0.000 1.130 243 W HN 0.165 nan 8.180 nan 0.000 0.541 244 I N 0.510 120.358 120.570 -1.204 0.000 2.264 244 I HA -0.307 3.861 4.170 -0.003 0.000 0.248 244 I C 2.027 177.636 176.117 -0.846 0.000 1.111 244 I CA 1.705 62.144 61.300 -1.436 0.000 1.382 244 I CB -0.700 36.252 38.000 -1.746 0.000 1.060 244 I HN -0.212 nan 8.210 nan 0.000 0.418 245 F N -1.517 118.324 119.950 -0.181 0.000 2.811 245 F HA -0.013 4.512 4.527 -0.003 0.000 0.301 245 F C 1.502 177.175 175.800 -0.210 0.000 1.151 245 F CA 0.261 58.167 58.000 -0.156 0.000 1.412 245 F CB -0.488 38.421 39.000 -0.151 0.000 1.113 245 F HN 0.078 nan 8.300 nan 0.000 0.579 246 W N -1.668 119.618 121.300 -0.024 0.000 2.922 246 W HA 0.132 4.793 4.660 0.001 0.000 0.260 246 W C 2.141 178.551 176.519 -0.182 0.000 1.088 246 W CA 0.511 57.762 57.345 -0.157 0.000 1.694 246 W CB -0.741 28.592 29.460 -0.213 0.000 1.064 246 W HN -0.399 nan 8.180 nan 0.000 0.611 247 V N 0.755 120.775 119.914 0.177 0.000 2.307 247 V HA -0.185 3.933 4.120 -0.003 0.000 0.245 247 V C 2.332 178.516 176.094 0.150 0.000 1.045 247 V CA 2.265 64.674 62.300 0.182 0.000 1.024 247 V CB -1.571 30.456 31.823 0.340 0.000 0.651 247 V HN 0.325 nan 8.190 nan 0.000 0.449 248 G N 0.730 109.546 108.800 0.026 0.000 2.514 248 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.217 248 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.217 248 G C -0.223 174.752 174.900 0.125 0.000 1.198 248 G CA 1.365 46.475 45.100 0.017 0.000 0.780 248 G HN 0.504 nan 8.290 nan 0.000 0.565 249 P HA -0.041 nan 4.420 nan 0.000 0.217 249 P C 1.469 179.008 177.300 0.400 0.000 1.150 249 P CA 0.702 63.941 63.100 0.232 0.000 0.832 249 P CB -0.087 31.725 31.700 0.186 0.000 0.787 250 F N -0.936 119.093 119.950 0.131 0.000 2.186 250 F HA -0.097 4.428 4.527 -0.003 0.000 0.299 250 F C 2.253 178.262 175.800 0.348 0.000 1.090 250 F CA 0.751 58.870 58.000 0.198 0.000 1.307 250 F CB -1.238 37.712 39.000 -0.084 0.000 1.019 250 F HN -0.142 nan 8.300 nan 0.000 0.489 251 I N -0.715 120.105 120.570 0.416 0.000 2.202 251 I HA -0.207 3.961 4.170 -0.003 0.000 0.242 251 I C 2.773 179.060 176.117 0.282 0.000 1.091 251 I CA 1.423 62.913 61.300 0.317 0.000 1.368 251 I CB -1.248 36.886 38.000 0.224 0.000 1.058 251 I HN 0.157 nan 8.210 nan 0.000 0.410 252 G N 0.723 109.679 108.800 0.260 0.000 2.476 252 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.218 252 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.218 252 G C 1.846 176.925 174.900 0.299 0.000 1.164 252 G CA 1.015 46.282 45.100 0.279 0.000 0.768 252 G HN 0.506 nan 8.290 nan 0.000 0.560 253 A N 1.027 124.011 122.820 0.273 0.000 1.902 253 A HA 0.278 4.596 4.320 -0.003 0.000 0.217 253 A C 2.826 180.517 177.584 0.179 0.000 1.181 253 A CA 2.301 54.472 52.037 0.223 0.000 0.623 253 A CB -0.761 18.381 19.000 0.237 0.000 0.818 253 A HN 0.840 nan 8.150 nan 0.000 0.443 254 A N -0.622 122.330 122.820 0.220 0.000 1.898 254 A HA 0.021 4.339 4.320 -0.003 0.000 0.216 254 A C 2.209 179.873 177.584 0.133 0.000 1.181 254 A CA 1.753 53.867 52.037 0.127 0.000 0.620 254 A CB -0.859 18.283 19.000 0.237 0.000 0.819 254 A HN 0.388 nan 8.150 nan 0.000 0.442 255 V N -0.162 119.881 119.914 0.215 0.000 2.427 255 V HA -0.200 3.918 4.120 -0.003 0.000 0.248 255 V C 3.024 179.321 176.094 0.339 0.000 1.051 255 V CA 1.737 64.189 62.300 0.255 0.000 1.048 255 V CB -1.182 30.788 31.823 0.245 0.000 0.666 255 V HN 0.606 nan 8.190 nan 0.000 0.456 256 A N 0.212 123.199 122.820 0.279 0.000 1.902 256 A HA -0.139 4.179 4.320 -0.003 0.000 0.217 256 A C 2.459 179.952 177.584 -0.152 0.000 1.181 256 A CA 2.144 54.144 52.037 -0.062 0.000 0.623 256 A CB -0.836 18.029 19.000 -0.226 0.000 0.818 256 A HN 0.557 nan 8.150 nan 0.000 0.443 257 A N -0.052 122.644 122.820 -0.207 0.000 1.865 257 A HA 0.082 4.400 4.320 -0.003 0.000 0.217 257 A C 2.553 179.883 177.584 -0.422 0.000 1.191 257 A CA 2.498 54.204 52.037 -0.553 0.000 0.623 257 A CB -1.184 17.666 19.000 -0.250 0.000 0.826 257 A HN 1.142 nan 8.150 nan 0.000 0.444 258 A N -1.692 121.040 122.820 -0.147 0.000 1.902 258 A HA -0.109 4.210 4.320 -0.003 0.000 0.217 258 A C 2.164 179.761 177.584 0.022 0.000 1.181 258 A CA 1.783 53.808 52.037 -0.021 0.000 0.623 258 A CB -0.853 18.243 19.000 0.160 0.000 0.818 258 A HN 0.756 nan 8.150 nan 0.000 0.443 259 Y N -0.126 120.149 120.300 -0.041 0.000 2.097 259 Y HA -0.275 4.273 4.550 -0.003 0.000 0.282 259 Y C 2.487 178.327 175.900 -0.099 0.000 1.152 259 Y CA 2.310 60.394 58.100 -0.026 0.000 1.136 259 Y CB -0.728 37.770 38.460 0.063 0.000 0.975 259 Y HN 0.577 nan 8.280 nan 0.000 0.498 260 H N -0.395 118.461 119.070 -0.357 0.000 2.321 260 H HA -0.140 4.414 4.556 -0.003 0.000 0.300 260 H C 1.789 176.871 175.328 -0.410 0.000 1.087 260 H CA 2.062 57.855 56.048 -0.425 0.000 1.319 260 H CB 0.254 29.726 29.762 -0.483 0.000 1.379 260 H HN 0.424 nan 8.280 nan 0.000 0.501 261 Q N -0.547 118.995 119.800 -0.430 0.000 2.163 261 Q HA -0.072 4.266 4.340 -0.003 0.000 0.198 261 Q C 1.747 177.494 176.000 -0.422 0.000 0.954 261 Q CA 0.889 56.397 55.803 -0.491 0.000 0.851 261 Q CB 0.007 28.344 28.738 -0.669 0.000 0.928 261 Q HN 0.571 nan 8.270 nan 0.000 0.459 262 Y N -0.725 119.476 120.300 -0.166 0.000 2.422 262 Y HA 0.016 4.564 4.550 -0.003 0.000 0.291 262 Y C 2.202 178.022 175.900 -0.134 0.000 1.144 262 Y CA 0.196 58.222 58.100 -0.122 0.000 1.208 262 Y CB -0.676 37.737 38.460 -0.078 0.000 1.195 262 Y HN -0.040 nan 8.280 nan 0.000 0.535 263 V N 0.105 120.012 119.914 -0.013 0.000 2.346 263 V HA -0.111 4.007 4.120 -0.003 0.000 0.244 263 V C 1.670 177.645 176.094 -0.199 0.000 1.037 263 V CA 1.670 63.926 62.300 -0.074 0.000 1.029 263 V CB -0.488 31.352 31.823 0.027 0.000 0.663 263 V HN 0.374 nan 8.190 nan 0.000 0.454 264 L N -0.741 120.244 121.223 -0.397 0.000 2.341 264 L HA 0.208 4.546 4.340 -0.003 0.000 0.214 264 L C 1.634 178.340 176.870 -0.274 0.000 1.115 264 L CA 0.632 55.249 54.840 -0.372 0.000 0.820 264 L CB -0.366 41.382 42.059 -0.519 0.000 0.944 264 L HN 0.348 nan 8.230 nan 0.000 0.452 265 R N -0.117 120.222 120.500 -0.268 0.000 3.322 265 R HA -0.234 4.104 4.340 -0.003 0.000 0.253 265 R C 0.904 177.046 176.300 -0.262 0.000 0.987 265 R CA 0.590 56.563 56.100 -0.212 0.000 0.666 265 R CB -1.549 28.685 30.300 -0.111 0.000 1.072 265 R HN 0.406 nan 8.270 nan 0.000 0.447 266 A N -0.791 121.746 122.820 -0.472 0.000 2.218 266 A HA 0.348 4.666 4.320 -0.003 0.000 0.209 266 A C 2.085 179.491 177.584 -0.297 0.000 1.168 266 A CA 0.807 52.565 52.037 -0.465 0.000 0.804 266 A CB -0.044 18.532 19.000 -0.707 0.000 0.834 266 A HN 0.550 nan 8.150 nan 0.000 0.482 267 A N -0.278 122.404 122.820 -0.230 0.000 1.873 267 A HA 0.492 4.810 4.320 -0.003 0.000 0.215 267 A C 1.345 178.914 177.584 -0.025 0.000 1.186 267 A CA 1.632 53.661 52.037 -0.014 0.000 0.616 267 A CB -0.388 18.618 19.000 0.010 0.000 0.823 267 A HN 1.286 nan 8.150 nan 0.000 0.442 268 A N 0.000 122.785 122.820 -0.059 0.000 2.254 268 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 268 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 268 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486