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 2cje_1_A DATA FIRST_RESID 8 DATA SEQUENCE NIPGAILHSL AELQDGLNAM IDPSWRAVRS LDNWALAITM ESTELLDSYP DATA SEQUENCE WKWWKNLNAT PDLANVRIEL VDIFHFSLSG AMQMRSTPDD EIPAASLKPL DATA SEQUENCE KEVMTTFLPA KECTSDPYGF VFFPLTDTQN AIASFRNIIQ LANAYRFDVI DATA SEQUENCE IECIIYAAED LGFNLVAYYI AKHTLNCIRQ LSGYKDGSYV KVNNGVEDNS DATA SEQUENCE LLHNCIKDVS LDEVLDADKY VQAWNSIMAN VYEAFQIKES DRKDAERWFA DATA SEQUENCE LAKENRLA 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.455 175.510 -0.092 0.000 1.280 8 N CA 0.000 52.977 53.050 -0.121 0.000 0.885 8 N CB 0.000 38.362 38.487 -0.208 0.000 1.341 9 I N 2.432 122.947 120.570 -0.091 0.000 2.533 9 I HA 0.582 4.755 4.170 0.006 0.000 0.284 9 I C -2.416 173.675 176.117 -0.044 0.000 1.109 9 I CA -1.405 59.857 61.300 -0.064 0.000 1.412 9 I CB 0.572 38.536 38.000 -0.060 0.000 1.396 9 I HN 0.512 nan 8.210 nan 0.000 0.543 10 P HA 0.247 nan 4.420 nan 0.000 0.271 10 P C 0.922 178.187 177.300 -0.058 0.000 1.218 10 P CA -0.230 62.833 63.100 -0.061 0.000 0.780 10 P CB 1.011 32.658 31.700 -0.088 0.000 0.901 11 G N 1.894 110.668 108.800 -0.044 0.000 2.469 11 G HA2 -0.307 3.656 3.960 0.006 0.000 0.220 11 G HA3 -0.307 3.656 3.960 0.006 0.000 0.220 11 G C 1.439 176.305 174.900 -0.056 0.000 1.136 11 G CA 0.902 45.981 45.100 -0.035 0.000 0.759 11 G HN 0.579 nan 8.290 nan 0.000 0.562 12 A N 0.376 123.144 122.820 -0.086 0.000 1.902 12 A HA 0.066 4.389 4.320 0.006 0.000 0.217 12 A C 2.326 179.805 177.584 -0.176 0.000 1.181 12 A CA 1.441 53.406 52.037 -0.121 0.000 0.623 12 A CB -0.291 18.628 19.000 -0.135 0.000 0.818 12 A HN 0.294 nan 8.150 nan 0.000 0.443 13 I N -0.925 119.514 120.570 -0.218 0.000 2.252 13 I HA -0.165 4.008 4.170 0.006 0.000 0.245 13 I C 2.590 178.717 176.117 0.018 0.000 1.102 13 I CA 0.784 61.961 61.300 -0.205 0.000 1.385 13 I CB -0.617 37.275 38.000 -0.179 0.000 1.064 13 I HN 0.200 nan 8.210 nan 0.000 0.414 14 L N -0.011 121.207 121.223 -0.007 0.000 2.012 14 L HA -0.307 4.037 4.340 0.006 0.000 0.210 14 L C 3.211 180.082 176.870 0.001 0.000 1.073 14 L CA 2.541 57.387 54.840 0.009 0.000 0.748 14 L CB -2.290 39.772 42.059 0.005 0.000 0.891 14 L HN 0.690 nan 8.230 nan 0.000 0.431 15 H N -2.127 116.937 119.070 -0.010 0.000 2.289 15 H HA -0.259 4.300 4.556 0.006 0.000 0.294 15 H C 2.509 177.865 175.328 0.047 0.000 1.095 15 H CA 2.526 58.573 56.048 -0.003 0.000 1.256 15 H CB -1.195 28.550 29.762 -0.029 0.000 1.359 15 H HN 0.542 nan 8.280 nan 0.000 0.487 16 S N 0.216 115.965 115.700 0.082 0.000 2.370 16 S HA -0.088 4.385 4.470 0.006 0.000 0.226 16 S C 2.424 177.298 174.600 0.457 0.000 1.033 16 S CA 1.292 59.663 58.200 0.284 0.000 1.011 16 S CB -0.327 63.085 63.200 0.353 0.000 0.852 16 S HN 0.556 nan 8.310 nan 0.000 0.457 17 L N 1.138 122.523 121.223 0.270 0.000 2.046 17 L HA -0.159 4.184 4.340 0.006 0.000 0.208 17 L C 2.819 179.635 176.870 -0.089 0.000 1.077 17 L CA 1.241 56.051 54.840 -0.050 0.000 0.747 17 L CB -0.772 41.115 42.059 -0.288 0.000 0.896 17 L HN 0.326 nan 8.230 nan 0.000 0.432 18 A N -0.047 122.742 122.820 -0.052 0.000 1.940 18 A HA -0.238 4.086 4.320 0.006 0.000 0.219 18 A C 2.171 179.786 177.584 0.051 0.000 1.176 18 A CA 1.823 53.829 52.037 -0.052 0.000 0.631 18 A CB -0.452 18.525 19.000 -0.039 0.000 0.814 18 A HN 0.497 nan 8.150 nan 0.000 0.446 19 E N -0.148 120.142 120.200 0.151 0.000 2.106 19 E HA -0.120 4.234 4.350 0.006 0.000 0.192 19 E C 1.956 178.699 176.600 0.239 0.000 0.984 19 E CA 0.946 57.497 56.400 0.252 0.000 0.806 19 E CB -0.281 29.649 29.700 0.382 0.000 0.750 19 E HN 0.602 nan 8.360 nan 0.000 0.458 20 L N 0.788 122.105 121.223 0.158 0.000 2.046 20 L HA -0.238 4.106 4.340 0.006 0.000 0.208 20 L C 2.723 179.559 176.870 -0.057 0.000 1.077 20 L CA 1.293 56.045 54.840 -0.146 0.000 0.747 20 L CB -0.516 41.257 42.059 -0.476 0.000 0.896 20 L HN 0.189 nan 8.230 nan 0.000 0.432 21 Q N 0.456 120.256 119.800 -0.000 0.000 2.061 21 Q HA -0.252 4.091 4.340 0.006 0.000 0.204 21 Q C 1.863 177.787 176.000 -0.125 0.000 0.984 21 Q CA 2.035 57.805 55.803 -0.054 0.000 0.846 21 Q CB -0.323 28.326 28.738 -0.148 0.000 0.902 21 Q HN 0.330 nan 8.270 nan 0.000 0.421 22 D N -1.187 119.221 120.400 0.013 0.000 2.104 22 D HA -0.123 4.520 4.640 0.006 0.000 0.194 22 D C 1.727 178.153 176.300 0.210 0.000 0.994 22 D CA 1.589 55.707 54.000 0.196 0.000 0.830 22 D CB -0.612 40.380 40.800 0.320 0.000 0.959 22 D HN 0.412 nan 8.370 nan 0.000 0.452 23 G N 0.647 109.565 108.800 0.196 0.000 2.418 23 G HA2 -0.223 3.740 3.960 0.006 0.000 0.217 23 G HA3 -0.223 3.740 3.960 0.006 0.000 0.217 23 G C 1.650 176.611 174.900 0.102 0.000 1.158 23 G CA 0.927 46.215 45.100 0.312 0.000 0.771 23 G HN 0.368 nan 8.290 nan 0.000 0.545 24 L N 1.314 122.393 121.223 -0.240 0.000 2.027 24 L HA 0.033 4.377 4.340 0.006 0.000 0.206 24 L C 2.195 178.946 176.870 -0.198 0.000 1.074 24 L CA 1.916 56.553 54.840 -0.339 0.000 0.745 24 L CB -0.762 40.964 42.059 -0.554 0.000 0.898 24 L HN 0.065 nan 8.230 nan 0.000 0.433 25 N N 0.405 118.925 118.700 -0.300 0.000 2.223 25 N HA -0.127 4.616 4.740 0.006 0.000 0.185 25 N C 1.809 177.232 175.510 -0.144 0.000 1.016 25 N CA 1.531 54.299 53.050 -0.470 0.000 0.863 25 N CB -0.531 37.068 38.487 -1.480 0.000 0.983 25 N HN 0.567 nan 8.380 nan 0.000 0.429 26 A N 0.693 123.583 122.820 0.116 0.000 1.929 26 A HA -0.011 4.313 4.320 0.006 0.000 0.216 26 A C 2.203 179.923 177.584 0.226 0.000 1.176 26 A CA 0.863 53.108 52.037 0.346 0.000 0.628 26 A CB -0.436 18.794 19.000 0.384 0.000 0.816 26 A HN 0.242 nan 8.150 nan 0.000 0.444 27 M N -0.554 119.155 119.600 0.182 0.000 2.117 27 M HA -0.129 4.354 4.480 0.006 0.000 0.262 27 M C 1.870 178.228 176.300 0.097 0.000 1.065 27 M CA 1.748 57.140 55.300 0.153 0.000 1.114 27 M CB -0.292 32.412 32.600 0.174 0.000 1.361 27 M HN 0.452 nan 8.290 nan 0.000 0.408 28 I N -0.655 119.953 120.570 0.063 0.000 2.193 28 I HA -0.172 4.002 4.170 0.006 0.000 0.240 28 I C 0.200 176.378 176.117 0.101 0.000 1.084 28 I CA 1.002 62.339 61.300 0.061 0.000 1.365 28 I CB 0.027 38.047 38.000 0.034 0.000 1.064 28 I HN 0.168 nan 8.210 nan 0.000 0.410 29 D N -0.639 119.857 120.400 0.160 0.000 2.855 29 D HA 0.191 4.835 4.640 0.006 0.000 0.241 29 D C -1.919 174.542 176.300 0.270 0.000 1.277 29 D CA -1.199 52.919 54.000 0.196 0.000 0.918 29 D CB 2.313 43.240 40.800 0.212 0.000 1.462 29 D HN -0.211 nan 8.370 nan 0.000 0.559 30 P HA -0.087 nan 4.420 nan 0.000 0.216 30 P C 0.533 177.948 177.300 0.191 0.000 1.153 30 P CA 0.969 64.188 63.100 0.199 0.000 0.858 30 P CB 0.395 32.172 31.700 0.128 0.000 0.789 31 S N -0.241 115.544 115.700 0.142 0.000 2.497 31 S HA 0.098 4.571 4.470 0.006 0.000 0.193 31 S C 0.918 175.563 174.600 0.075 0.000 1.360 31 S CA -0.870 57.358 58.200 0.047 0.000 1.204 31 S CB -0.831 62.376 63.200 0.012 0.000 1.171 31 S HN 0.310 nan 8.310 nan 0.000 0.502 32 W N 1.744 123.107 121.300 0.106 0.000 2.392 32 W HA -0.085 4.578 4.660 0.004 0.000 0.279 32 W C 1.003 177.621 176.519 0.166 0.000 1.225 32 W CA 0.350 57.780 57.345 0.141 0.000 1.233 32 W CB -0.563 29.017 29.460 0.199 0.000 1.122 32 W HN 0.407 nan 8.180 nan 0.000 0.561 33 R N 1.025 121.152 120.500 -0.621 0.000 2.115 33 R HA -0.064 4.280 4.340 0.006 0.000 0.230 33 R C 2.749 178.968 176.300 -0.136 0.000 1.111 33 R CA 1.813 57.605 56.100 -0.513 0.000 0.976 33 R CB -0.593 29.279 30.300 -0.715 0.000 0.870 33 R HN 0.229 nan 8.270 nan 0.000 0.445 34 A N 0.562 123.321 122.820 -0.102 0.000 1.929 34 A HA -0.086 4.237 4.320 0.006 0.000 0.216 34 A C 2.202 179.800 177.584 0.023 0.000 1.176 34 A CA 1.506 53.525 52.037 -0.031 0.000 0.628 34 A CB -0.228 18.755 19.000 -0.029 0.000 0.816 34 A HN 0.260 nan 8.150 nan 0.000 0.444 35 V N -3.477 116.477 119.914 0.067 0.000 2.949 35 V HA 0.238 4.362 4.120 0.006 0.000 0.245 35 V C 0.728 176.867 176.094 0.075 0.000 1.086 35 V CA -0.191 62.152 62.300 0.071 0.000 1.097 35 V CB -0.513 31.356 31.823 0.078 0.000 0.762 35 V HN 0.303 nan 8.190 nan 0.000 0.470 36 R N 2.807 123.395 120.500 0.148 0.000 2.539 36 R HA 0.493 4.836 4.340 0.006 0.000 0.275 36 R C 0.352 176.711 176.300 0.099 0.000 1.077 36 R CA 0.783 56.933 56.100 0.084 0.000 1.097 36 R CB 1.286 31.724 30.300 0.231 0.000 1.018 36 R HN 0.740 nan 8.270 nan 0.000 0.483 37 S N 1.003 116.699 115.700 -0.007 0.000 2.718 37 S HA 0.310 4.783 4.470 0.006 0.000 0.300 37 S C 1.481 176.184 174.600 0.172 0.000 1.117 37 S CA -0.922 57.326 58.200 0.079 0.000 1.002 37 S CB 1.014 64.243 63.200 0.048 0.000 1.092 37 S HN 0.558 nan 8.310 nan 0.000 0.542 38 L N 0.422 121.824 121.223 0.299 0.000 2.083 38 L HA -0.095 4.248 4.340 0.006 0.000 0.209 38 L C 1.995 179.212 176.870 0.578 0.000 1.083 38 L CA 1.316 56.476 54.840 0.534 0.000 0.752 38 L CB -0.590 41.708 42.059 0.397 0.000 0.899 38 L HN 0.683 nan 8.230 nan 0.000 0.433 39 D N 0.058 120.691 120.400 0.387 0.000 2.144 39 D HA -0.165 4.478 4.640 0.006 0.000 0.199 39 D C 1.857 178.206 176.300 0.080 0.000 0.984 39 D CA 1.143 55.292 54.000 0.249 0.000 0.834 39 D CB -0.330 40.568 40.800 0.164 0.000 0.955 39 D HN 0.438 nan 8.370 nan 0.000 0.465 40 N N -0.171 118.488 118.700 -0.069 0.000 2.061 40 N HA -0.189 4.555 4.740 0.006 0.000 0.193 40 N C 1.786 177.118 175.510 -0.296 0.000 1.030 40 N CA 1.214 54.084 53.050 -0.300 0.000 0.856 40 N CB -0.205 37.922 38.487 -0.600 0.000 1.023 40 N HN 0.319 nan 8.380 nan 0.000 0.424 41 W N 0.999 122.336 121.300 0.061 0.000 2.436 41 W HA 0.079 4.741 4.660 0.004 0.000 0.284 41 W C 2.596 179.198 176.519 0.138 0.000 1.225 41 W CA 0.365 57.728 57.345 0.031 0.000 1.271 41 W CB -0.236 29.178 29.460 -0.076 0.000 1.114 41 W HN 0.085 nan 8.180 nan 0.000 0.559 42 A N 0.465 123.553 122.820 0.447 0.000 1.898 42 A HA -0.177 4.146 4.320 0.006 0.000 0.216 42 A C 1.924 179.544 177.584 0.059 0.000 1.181 42 A CA 1.582 53.770 52.037 0.251 0.000 0.620 42 A CB -1.010 18.028 19.000 0.064 0.000 0.819 42 A HN 0.276 nan 8.150 nan 0.000 0.442 43 L N -0.060 121.159 121.223 -0.007 0.000 2.012 43 L HA -0.108 4.235 4.340 0.006 0.000 0.210 43 L C 2.644 179.430 176.870 -0.141 0.000 1.073 43 L CA 2.423 57.218 54.840 -0.076 0.000 0.748 43 L CB -0.783 41.216 42.059 -0.100 0.000 0.891 43 L HN 0.333 nan 8.230 nan 0.000 0.431 44 A N -0.409 122.249 122.820 -0.271 0.000 1.933 44 A HA -0.180 4.144 4.320 0.006 0.000 0.218 44 A C 2.263 179.624 177.584 -0.371 0.000 1.175 44 A CA 2.106 53.781 52.037 -0.602 0.000 0.628 44 A CB -0.936 17.255 19.000 -1.350 0.000 0.814 44 A HN 0.556 nan 8.150 nan 0.000 0.444 45 I N -0.476 120.048 120.570 -0.078 0.000 2.252 45 I HA -0.211 3.963 4.170 0.006 0.000 0.245 45 I C 2.549 178.719 176.117 0.089 0.000 1.102 45 I CA 1.667 63.049 61.300 0.136 0.000 1.385 45 I CB -0.582 37.565 38.000 0.244 0.000 1.064 45 I HN 0.244 nan 8.210 nan 0.000 0.414 46 T N 0.878 115.449 114.554 0.029 0.000 2.720 46 T HA -0.169 4.184 4.350 0.006 0.000 0.268 46 T C 1.918 176.624 174.700 0.010 0.000 1.037 46 T CA 1.303 63.413 62.100 0.016 0.000 1.144 46 T CB -0.112 68.746 68.868 -0.016 0.000 0.864 46 T HN 0.171 nan 8.240 nan 0.000 0.444 47 M N 1.058 120.647 119.600 -0.019 0.000 2.175 47 M HA 0.028 4.511 4.480 0.006 0.000 0.264 47 M C 2.156 178.472 176.300 0.027 0.000 1.063 47 M CA 1.197 56.490 55.300 -0.012 0.000 1.119 47 M CB -0.954 31.619 32.600 -0.045 0.000 1.377 47 M HN 0.175 nan 8.290 nan 0.000 0.415 48 E N -0.001 120.238 120.200 0.065 0.000 2.208 48 E HA -0.023 4.330 4.350 0.006 0.000 0.193 48 E C 2.163 178.791 176.600 0.047 0.000 0.988 48 E CA 0.716 57.178 56.400 0.103 0.000 0.828 48 E CB -0.253 29.578 29.700 0.219 0.000 0.763 48 E HN 0.386 nan 8.360 nan 0.000 0.478 49 S N 0.542 116.277 115.700 0.058 0.000 2.383 49 S HA -0.113 4.360 4.470 0.006 0.000 0.227 49 S C 2.212 176.795 174.600 -0.028 0.000 1.026 49 S CA 1.685 59.906 58.200 0.035 0.000 0.981 49 S CB -0.260 63.041 63.200 0.169 0.000 0.818 49 S HN 0.546 nan 8.310 nan 0.000 0.472 50 T N 0.495 115.041 114.554 -0.012 0.000 2.857 50 T HA 0.037 4.391 4.350 0.006 0.000 0.266 50 T C 1.518 176.213 174.700 -0.008 0.000 1.048 50 T CA 0.959 63.038 62.100 -0.036 0.000 1.139 50 T CB -0.393 68.456 68.868 -0.032 0.000 0.874 50 T HN 0.368 nan 8.240 nan 0.000 0.455 51 E N 0.906 121.111 120.200 0.009 0.000 2.070 51 E HA -0.109 4.244 4.350 0.006 0.000 0.197 51 E C 2.141 178.744 176.600 0.005 0.000 1.004 51 E CA 1.413 57.826 56.400 0.022 0.000 0.805 51 E CB -0.369 29.349 29.700 0.030 0.000 0.744 51 E HN 0.459 nan 8.360 nan 0.000 0.451 52 L N 0.887 122.079 121.223 -0.051 0.000 2.012 52 L HA -0.226 4.118 4.340 0.006 0.000 0.210 52 L C 2.303 179.192 176.870 0.032 0.000 1.073 52 L CA 1.252 56.033 54.840 -0.097 0.000 0.748 52 L CB -0.123 41.718 42.059 -0.364 0.000 0.891 52 L HN 0.162 nan 8.230 nan 0.000 0.431 53 L N -0.660 120.559 121.223 -0.007 0.000 2.191 53 L HA -0.214 4.130 4.340 0.006 0.000 0.212 53 L C 1.840 178.836 176.870 0.209 0.000 1.103 53 L CA 0.861 55.733 54.840 0.054 0.000 0.769 53 L CB -0.653 41.301 42.059 -0.174 0.000 0.908 53 L HN 0.305 nan 8.230 nan 0.000 0.438 54 D N -0.652 119.858 120.400 0.183 0.000 2.371 54 D HA -0.068 4.575 4.640 0.006 0.000 0.221 54 D C 2.117 178.539 176.300 0.203 0.000 0.986 54 D CA 0.530 54.708 54.000 0.295 0.000 0.899 54 D CB 0.278 41.201 40.800 0.204 0.000 0.902 54 D HN 0.150 nan 8.370 nan 0.000 0.530 55 S N -0.496 115.291 115.700 0.145 0.000 2.481 55 S HA -0.059 4.415 4.470 0.006 0.000 0.231 55 S C 0.390 174.937 174.600 -0.089 0.000 0.996 55 S CA 0.363 58.554 58.200 -0.015 0.000 0.942 55 S CB 0.098 63.217 63.200 -0.135 0.000 0.768 55 S HN 0.276 nan 8.310 nan 0.000 0.520 56 Y N 1.115 121.488 120.300 0.122 0.000 2.457 56 Y HA 0.363 4.917 4.550 0.006 0.000 0.333 56 Y C -2.248 173.733 175.900 0.136 0.000 1.119 56 Y CA -2.596 55.584 58.100 0.134 0.000 1.143 56 Y CB 0.801 39.365 38.460 0.173 0.000 1.230 56 Y HN -0.122 nan 8.280 nan 0.000 0.469 57 P HA -0.034 nan 4.420 nan 0.000 0.226 57 P C 0.344 177.689 177.300 0.075 0.000 1.783 57 P CA 0.138 63.258 63.100 0.033 0.000 0.980 57 P CB -0.512 31.196 31.700 0.014 0.000 1.967 58 W N 1.615 122.931 121.300 0.026 0.000 2.518 58 W HA 0.119 4.782 4.660 0.006 0.000 0.273 58 W C -0.181 176.332 176.519 -0.010 0.000 1.247 58 W CA -0.298 57.078 57.345 0.053 0.000 1.288 58 W CB -0.768 28.733 29.460 0.069 0.000 1.107 58 W HN -0.041 nan 8.180 nan 0.000 0.586 59 K N 1.587 121.285 120.400 -1.171 0.000 2.416 59 K HA -0.037 4.287 4.320 0.006 0.000 0.283 59 K C 0.417 176.556 176.600 -0.768 0.000 1.037 59 K CA 0.098 55.385 56.287 -1.666 0.000 0.995 59 K CB 0.267 31.320 32.500 -2.411 0.000 0.938 59 K HN 0.283 nan 8.250 nan 0.000 0.475 60 W N 2.188 123.337 121.300 -0.252 0.000 3.256 60 W HA 0.131 4.795 4.660 0.006 0.000 0.269 60 W C 0.587 177.158 176.519 0.086 0.000 1.310 60 W CA -0.747 56.601 57.345 0.004 0.000 1.673 60 W CB -0.314 29.239 29.460 0.154 0.000 1.115 60 W HN 0.756 nan 8.180 nan 0.000 0.686 61 W N 1.090 122.113 121.300 -0.461 0.000 2.714 61 W HA 0.532 5.196 4.660 0.006 0.000 0.353 61 W C -0.124 176.247 176.519 -0.248 0.000 0.999 61 W CA -0.794 56.377 57.345 -0.290 0.000 1.629 61 W CB -0.355 28.880 29.460 -0.375 0.000 1.106 61 W HN -0.245 nan 8.180 nan 0.000 0.545 62 K N 1.706 121.685 120.400 -0.702 0.000 2.501 62 K HA 0.210 4.533 4.320 0.006 0.000 0.252 62 K C -0.095 176.247 176.600 -0.429 0.000 0.934 62 K CA -0.693 55.248 56.287 -0.575 0.000 0.797 62 K CB 0.715 32.704 32.500 -0.852 0.000 1.270 62 K HN -0.072 nan 8.250 nan 0.000 0.431 63 N N 2.630 121.175 118.700 -0.258 0.000 2.705 63 N HA -0.211 4.533 4.740 0.006 0.000 0.255 63 N C -0.563 174.843 175.510 -0.174 0.000 1.008 63 N CA 0.821 53.755 53.050 -0.193 0.000 0.742 63 N CB -1.183 37.181 38.487 -0.204 0.000 0.906 63 N HN 0.544 nan 8.380 nan 0.000 0.541 64 L N 0.220 121.362 121.223 -0.134 0.000 2.483 64 L HA 0.015 4.359 4.340 0.006 0.000 0.276 64 L C 1.340 178.175 176.870 -0.057 0.000 1.213 64 L CA 0.170 54.958 54.840 -0.087 0.000 0.843 64 L CB 0.070 42.105 42.059 -0.041 0.000 1.107 64 L HN 0.451 nan 8.230 nan 0.000 0.487 65 N N -0.157 118.522 118.700 -0.034 0.000 2.741 65 N HA -0.178 4.566 4.740 0.006 0.000 0.250 65 N C -0.090 175.401 175.510 -0.031 0.000 1.115 65 N CA 0.303 53.342 53.050 -0.019 0.000 0.724 65 N CB -0.611 37.869 38.487 -0.011 0.000 1.090 65 N HN 0.784 nan 8.380 nan 0.000 0.558 66 A N 0.308 123.098 122.820 -0.050 0.000 2.386 66 A HA 0.452 4.775 4.320 0.006 0.000 0.248 66 A C 0.820 178.382 177.584 -0.036 0.000 1.082 66 A CA 0.253 52.257 52.037 -0.055 0.000 0.789 66 A CB 0.414 19.364 19.000 -0.083 0.000 1.025 66 A HN 0.206 nan 8.150 nan 0.000 0.490 67 T N 2.969 117.498 114.554 -0.043 0.000 2.910 67 T HA 0.457 4.811 4.350 0.006 0.000 0.293 67 T C -2.433 172.222 174.700 -0.076 0.000 1.015 67 T CA -0.720 61.355 62.100 -0.042 0.000 1.094 67 T CB 0.461 69.299 68.868 -0.049 0.000 0.968 67 T HN 0.494 nan 8.240 nan 0.000 0.521 68 P HA 0.101 nan 4.420 nan 0.000 0.265 68 P C -0.417 176.735 177.300 -0.246 0.000 1.193 68 P CA -0.187 62.754 63.100 -0.266 0.000 0.765 68 P CB 0.305 31.770 31.700 -0.392 0.000 0.823 69 D N 3.410 123.651 120.400 -0.265 0.000 2.517 69 D HA 0.046 4.690 4.640 0.006 0.000 0.220 69 D C 1.070 177.219 176.300 -0.252 0.000 1.158 69 D CA 0.096 53.973 54.000 -0.205 0.000 0.992 69 D CB -0.184 40.527 40.800 -0.147 0.000 1.058 69 D HN 0.254 nan 8.370 nan 0.000 0.516 70 L N 1.913 122.992 121.223 -0.240 0.000 2.131 70 L HA -0.131 4.213 4.340 0.006 0.000 0.210 70 L C 2.415 179.140 176.870 -0.241 0.000 1.092 70 L CA 0.958 55.662 54.840 -0.227 0.000 0.759 70 L CB -0.386 41.581 42.059 -0.153 0.000 0.903 70 L HN 0.336 nan 8.230 nan 0.000 0.435 71 A N 0.719 123.402 122.820 -0.229 0.000 1.908 71 A HA -0.284 4.039 4.320 0.006 0.000 0.218 71 A C 2.065 179.586 177.584 -0.105 0.000 1.181 71 A CA 2.350 54.241 52.037 -0.244 0.000 0.627 71 A CB -0.728 18.038 19.000 -0.390 0.000 0.818 71 A HN 0.481 nan 8.150 nan 0.000 0.445 72 N N -0.326 118.313 118.700 -0.102 0.000 2.270 72 N HA -0.099 4.645 4.740 0.006 0.000 0.181 72 N C 1.396 176.835 175.510 -0.118 0.000 1.016 72 N CA 1.461 54.473 53.050 -0.062 0.000 0.870 72 N CB -0.261 38.193 38.487 -0.054 0.000 0.979 72 N HN 0.144 nan 8.380 nan 0.000 0.431 73 V N 0.983 120.795 119.914 -0.170 0.000 2.343 73 V HA -0.211 3.912 4.120 0.006 0.000 0.247 73 V C 2.309 178.272 176.094 -0.218 0.000 1.051 73 V CA 1.582 63.791 62.300 -0.151 0.000 1.036 73 V CB -0.497 31.258 31.823 -0.113 0.000 0.654 73 V HN 0.350 nan 8.190 nan 0.000 0.451 74 R N -0.329 119.891 120.500 -0.468 0.000 2.103 74 R HA -0.183 4.160 4.340 0.006 0.000 0.242 74 R C 2.180 178.207 176.300 -0.455 0.000 1.142 74 R CA 1.960 57.511 56.100 -0.915 0.000 0.960 74 R CB -0.435 28.967 30.300 -1.497 0.000 0.858 74 R HN 0.457 nan 8.270 nan 0.000 0.439 75 I N 0.400 120.815 120.570 -0.258 0.000 2.406 75 I HA -0.155 4.018 4.170 0.006 0.000 0.249 75 I C 2.032 178.134 176.117 -0.024 0.000 1.122 75 I CA 0.737 61.983 61.300 -0.091 0.000 1.431 75 I CB -0.150 37.820 38.000 -0.050 0.000 1.087 75 I HN 0.064 nan 8.210 nan 0.000 0.424 76 E N 1.084 121.263 120.200 -0.035 0.000 2.110 76 E HA -0.181 4.172 4.350 0.006 0.000 0.193 76 E C 2.339 178.978 176.600 0.064 0.000 0.988 76 E CA 1.158 57.560 56.400 0.003 0.000 0.804 76 E CB -0.448 29.224 29.700 -0.046 0.000 0.745 76 E HN 0.483 nan 8.360 nan 0.000 0.458 77 L N 0.377 121.646 121.223 0.076 0.000 2.012 77 L HA -0.188 4.155 4.340 0.006 0.000 0.210 77 L C 2.568 179.606 176.870 0.279 0.000 1.073 77 L CA 0.964 55.928 54.840 0.207 0.000 0.748 77 L CB -0.561 41.671 42.059 0.288 0.000 0.891 77 L HN 0.001 nan 8.230 nan 0.000 0.431 78 V N -0.301 119.757 119.914 0.241 0.000 2.427 78 V HA -0.268 3.855 4.120 0.006 0.000 0.248 78 V C 2.086 178.423 176.094 0.405 0.000 1.051 78 V CA 1.762 64.262 62.300 0.334 0.000 1.048 78 V CB -0.492 31.488 31.823 0.261 0.000 0.666 78 V HN 0.441 nan 8.190 nan 0.000 0.456 79 D N 0.090 120.611 120.400 0.202 0.000 2.117 79 D HA -0.120 4.523 4.640 0.006 0.000 0.197 79 D C 2.056 178.514 176.300 0.264 0.000 0.987 79 D CA 1.357 55.414 54.000 0.095 0.000 0.829 79 D CB -0.187 40.659 40.800 0.076 0.000 0.961 79 D HN 0.392 nan 8.370 nan 0.000 0.460 80 I N 0.096 120.877 120.570 0.353 0.000 2.226 80 I HA -0.251 3.922 4.170 0.006 0.000 0.245 80 I C 2.208 178.572 176.117 0.412 0.000 1.100 80 I CA 0.538 62.092 61.300 0.424 0.000 1.374 80 I CB -0.191 38.035 38.000 0.377 0.000 1.057 80 I HN -0.116 nan 8.210 nan 0.000 0.413 81 F N 1.566 121.662 119.950 0.243 0.000 2.065 81 F HA -0.301 4.229 4.527 0.006 0.000 0.298 81 F C 2.538 178.403 175.800 0.108 0.000 1.112 81 F CA 2.055 60.155 58.000 0.168 0.000 1.212 81 F CB -0.572 38.523 39.000 0.159 0.000 0.975 81 F HN 0.081 nan 8.300 nan 0.000 0.476 82 H N -1.341 117.813 119.070 0.140 0.000 2.289 82 H HA -0.211 4.348 4.556 0.005 0.000 0.296 82 H C 2.075 177.253 175.328 -0.250 0.000 1.091 82 H CA 2.759 58.748 56.048 -0.098 0.000 1.274 82 H CB -0.741 28.771 29.762 -0.417 0.000 1.364 82 H HN 0.221 nan 8.280 nan 0.000 0.490 83 F N -0.323 119.711 119.950 0.139 0.000 2.325 83 F HA -0.077 4.454 4.527 0.005 0.000 0.299 83 F C 2.604 178.336 175.800 -0.114 0.000 1.090 83 F CA 0.867 58.921 58.000 0.091 0.000 1.392 83 F CB -0.408 38.756 39.000 0.274 0.000 1.053 83 F HN 0.019 nan 8.300 nan 0.000 0.521 84 S N 0.163 115.918 115.700 0.091 0.000 2.371 84 S HA -0.062 4.411 4.470 0.006 0.000 0.224 84 S C 2.202 176.628 174.600 -0.290 0.000 1.029 84 S CA 0.669 58.870 58.200 0.001 0.000 0.978 84 S CB -0.444 62.798 63.200 0.070 0.000 0.833 84 S HN 0.247 nan 8.310 nan 0.000 0.466 85 L N 1.168 122.121 121.223 -0.449 0.000 2.042 85 L HA -0.139 4.204 4.340 0.006 0.000 0.210 85 L C 2.579 179.150 176.870 -0.498 0.000 1.076 85 L CA 1.043 55.590 54.840 -0.489 0.000 0.749 85 L CB -0.595 41.127 42.059 -0.560 0.000 0.893 85 L HN 0.257 nan 8.230 nan 0.000 0.432 86 S N -0.139 115.151 115.700 -0.683 0.000 2.356 86 S HA -0.155 4.319 4.470 0.006 0.000 0.223 86 S C 2.002 175.842 174.600 -1.267 0.000 1.032 86 S CA 1.340 58.861 58.200 -1.132 0.000 1.005 86 S CB -0.712 61.313 63.200 -1.959 0.000 0.867 86 S HN 0.622 nan 8.310 nan 0.000 0.449 87 G N 1.160 109.123 108.800 -1.396 0.000 2.422 87 G HA2 -0.054 3.909 3.960 0.006 0.000 0.218 87 G HA3 -0.054 3.909 3.960 0.006 0.000 0.218 87 G C 1.545 175.887 174.900 -0.930 0.000 1.146 87 G CA 0.931 45.038 45.100 -1.655 0.000 0.769 87 G HN 0.577 nan 8.290 nan 0.000 0.547 88 A N 1.224 123.733 122.820 -0.519 0.000 1.902 88 A HA -0.006 4.317 4.320 0.006 0.000 0.217 88 A C 2.400 179.927 177.584 -0.095 0.000 1.181 88 A CA 2.057 54.035 52.037 -0.099 0.000 0.623 88 A CB -0.409 18.562 19.000 -0.047 0.000 0.818 88 A HN 0.578 nan 8.150 nan 0.000 0.443 89 M N -1.392 118.118 119.600 -0.151 0.000 2.419 89 M HA -0.026 4.457 4.480 0.006 0.000 0.264 89 M C 1.970 178.263 176.300 -0.012 0.000 1.082 89 M CA 2.149 57.424 55.300 -0.043 0.000 1.119 89 M CB -0.248 32.361 32.600 0.014 0.000 1.398 89 M HN 0.341 nan 8.290 nan 0.000 0.453 90 Q N 1.178 120.959 119.800 -0.031 0.000 2.079 90 Q HA -0.162 4.182 4.340 0.006 0.000 0.200 90 Q C 2.074 178.100 176.000 0.044 0.000 0.974 90 Q CA 2.290 58.123 55.803 0.050 0.000 0.840 90 Q CB -0.264 28.587 28.738 0.189 0.000 0.898 90 Q HN 0.606 nan 8.270 nan 0.000 0.430 91 M N 0.223 119.854 119.600 0.051 0.000 2.065 91 M HA -0.165 4.319 4.480 0.006 0.000 0.259 91 M C 1.850 178.177 176.300 0.044 0.000 1.069 91 M CA 1.845 57.202 55.300 0.094 0.000 1.110 91 M CB -0.218 32.489 32.600 0.179 0.000 1.328 91 M HN 0.113 nan 8.290 nan 0.000 0.405 92 R N -0.962 119.554 120.500 0.026 0.000 2.117 92 R HA -0.110 4.234 4.340 0.006 0.000 0.243 92 R C 1.856 178.152 176.300 -0.006 0.000 1.143 92 R CA 1.707 57.813 56.100 0.010 0.000 0.968 92 R CB -0.564 29.738 30.300 0.004 0.000 0.863 92 R HN 0.413 nan 8.270 nan 0.000 0.444 93 S N -0.252 115.435 115.700 -0.021 0.000 2.593 93 S HA 0.026 4.500 4.470 0.006 0.000 0.217 93 S C 0.373 174.954 174.600 -0.031 0.000 0.966 93 S CA 0.269 58.443 58.200 -0.044 0.000 0.914 93 S CB 0.522 63.663 63.200 -0.098 0.000 0.776 93 S HN 0.227 nan 8.310 nan 0.000 0.523 94 T N 4.717 119.265 114.554 -0.009 0.000 2.832 94 T HA 0.311 4.664 4.350 0.006 0.000 0.296 94 T C -2.539 172.155 174.700 -0.010 0.000 0.968 94 T CA -1.252 60.845 62.100 -0.006 0.000 1.107 94 T CB 0.858 69.728 68.868 0.004 0.000 0.916 94 T HN 0.018 nan 8.240 nan 0.000 0.517 95 P HA 0.152 nan 4.420 nan 0.000 0.269 95 P C 0.490 177.783 177.300 -0.011 0.000 1.209 95 P CA -0.289 62.804 63.100 -0.012 0.000 0.776 95 P CB 0.544 32.237 31.700 -0.012 0.000 0.876 96 D N 1.311 121.705 120.400 -0.009 0.000 2.158 96 D HA -0.190 4.453 4.640 0.006 0.000 0.197 96 D C 1.253 177.546 176.300 -0.012 0.000 0.995 96 D CA 1.488 55.483 54.000 -0.008 0.000 0.846 96 D CB -0.379 40.419 40.800 -0.004 0.000 0.941 96 D HN 0.555 nan 8.370 nan 0.000 0.456 97 D N 0.197 120.590 120.400 -0.011 0.000 2.371 97 D HA -0.121 4.523 4.640 0.006 0.000 0.221 97 D C 0.942 177.232 176.300 -0.016 0.000 0.986 97 D CA 0.545 54.538 54.000 -0.012 0.000 0.899 97 D CB -0.370 40.425 40.800 -0.008 0.000 0.902 97 D HN 0.294 nan 8.370 nan 0.000 0.530 98 E N -0.271 119.917 120.200 -0.021 0.000 2.498 98 E HA 0.114 4.467 4.350 0.006 0.000 0.203 98 E C 0.201 176.770 176.600 -0.052 0.000 1.013 98 E CA -0.566 55.817 56.400 -0.029 0.000 0.927 98 E CB 0.740 30.427 29.700 -0.021 0.000 1.012 98 E HN 0.171 nan 8.360 nan 0.000 0.482 99 I N 3.515 124.054 120.570 -0.051 0.000 2.668 99 I HA 0.031 4.205 4.170 0.006 0.000 0.285 99 I C -2.041 174.011 176.117 -0.107 0.000 1.168 99 I CA -2.535 58.719 61.300 -0.077 0.000 1.424 99 I CB -0.752 37.222 38.000 -0.043 0.000 1.377 99 I HN -0.165 nan 8.210 nan 0.000 0.560 100 P HA 0.143 nan 4.420 nan 0.000 0.271 100 P C 0.537 177.792 177.300 -0.076 0.000 1.216 100 P CA -0.257 62.725 63.100 -0.197 0.000 0.771 100 P CB 0.717 32.100 31.700 -0.529 0.000 0.864 101 A N 3.630 126.440 122.820 -0.017 0.000 1.978 101 A HA -0.160 4.164 4.320 0.006 0.000 0.220 101 A C 2.086 179.695 177.584 0.041 0.000 1.170 101 A CA 2.011 54.055 52.037 0.012 0.000 0.636 101 A CB -1.453 17.557 19.000 0.016 0.000 0.810 101 A HN 0.565 nan 8.150 nan 0.000 0.448 102 A N 0.156 123.031 122.820 0.091 0.000 2.067 102 A HA -0.035 4.289 4.320 0.006 0.000 0.219 102 A C 2.354 180.005 177.584 0.113 0.000 1.158 102 A CA 1.986 54.091 52.037 0.113 0.000 0.661 102 A CB -0.734 18.364 19.000 0.163 0.000 0.801 102 A HN 1.031 nan 8.150 nan 0.000 0.452 103 S N -0.978 114.802 115.700 0.133 0.000 2.562 103 S HA 0.168 4.642 4.470 0.006 0.000 0.221 103 S C 1.376 176.001 174.600 0.041 0.000 0.975 103 S CA 0.798 59.053 58.200 0.091 0.000 0.918 103 S CB -0.307 62.945 63.200 0.087 0.000 0.772 103 S HN 0.442 nan 8.310 nan 0.000 0.531 104 L N 0.024 121.265 121.223 0.029 0.000 2.609 104 L HA 0.237 4.581 4.340 0.006 0.000 0.230 104 L C 1.017 177.899 176.870 0.021 0.000 1.087 104 L CA -0.262 54.590 54.840 0.021 0.000 0.874 104 L CB -0.081 41.986 42.059 0.013 0.000 1.114 104 L HN 0.002 nan 8.230 nan 0.000 0.488 105 K N 0.806 121.219 120.400 0.022 0.000 2.380 105 K HA 0.152 4.475 4.320 0.006 0.000 0.267 105 K C -2.191 174.420 176.600 0.018 0.000 0.990 105 K CA -1.158 55.140 56.287 0.017 0.000 0.946 105 K CB -0.244 32.265 32.500 0.015 0.000 0.937 105 K HN -0.079 nan 8.250 nan 0.000 0.491 106 P HA 0.056 nan 4.420 nan 0.000 0.266 106 P C 0.902 178.215 177.300 0.022 0.000 1.195 106 P CA 0.112 63.226 63.100 0.024 0.000 0.768 106 P CB 0.356 32.068 31.700 0.020 0.000 0.838 107 L N 2.624 123.870 121.223 0.038 0.000 1.989 107 L HA -0.295 4.048 4.340 0.006 0.000 0.211 107 L C 2.629 179.516 176.870 0.027 0.000 1.071 107 L CA 2.626 57.488 54.840 0.036 0.000 0.749 107 L CB -0.862 41.259 42.059 0.104 0.000 0.890 107 L HN 0.404 nan 8.230 nan 0.000 0.431 108 K N -0.332 120.097 120.400 0.048 0.000 2.362 108 K HA -0.241 4.082 4.320 0.006 0.000 0.202 108 K C 1.744 178.342 176.600 -0.004 0.000 1.045 108 K CA 1.981 58.285 56.287 0.028 0.000 0.936 108 K CB -0.702 31.816 32.500 0.028 0.000 0.747 108 K HN 0.559 nan 8.250 nan 0.000 0.467 109 E N -0.533 119.664 120.200 -0.005 0.000 2.400 109 E HA 0.003 4.356 4.350 0.006 0.000 0.195 109 E C 1.506 178.092 176.600 -0.023 0.000 1.012 109 E CA 0.840 57.233 56.400 -0.012 0.000 0.875 109 E CB 0.499 30.198 29.700 -0.003 0.000 0.859 109 E HN 0.494 nan 8.360 nan 0.000 0.498 110 V N -1.461 118.432 119.914 -0.035 0.000 3.528 110 V HA 0.330 4.453 4.120 0.006 0.000 0.294 110 V C 0.268 176.312 176.094 -0.084 0.000 1.404 110 V CA -0.321 61.949 62.300 -0.050 0.000 1.065 110 V CB -0.242 31.553 31.823 -0.046 0.000 0.904 110 V HN 0.074 nan 8.190 nan 0.000 0.435 111 M N 0.503 120.045 119.600 -0.097 0.000 2.520 111 M HA 0.733 5.216 4.480 0.006 0.000 0.283 111 M C -0.807 175.406 176.300 -0.145 0.000 1.237 111 M CA -0.177 55.038 55.300 -0.140 0.000 0.885 111 M CB 2.252 34.730 32.600 -0.203 0.000 1.727 111 M HN 0.097 nan 8.290 nan 0.000 0.468 112 T N -0.677 113.742 114.554 -0.225 0.000 2.794 112 T HA 0.545 4.898 4.350 0.006 0.000 0.280 112 T C -0.253 174.163 174.700 -0.472 0.000 0.987 112 T CA -0.530 61.391 62.100 -0.298 0.000 0.993 112 T CB 1.231 69.898 68.868 -0.335 0.000 0.939 112 T HN 0.690 nan 8.240 nan 0.000 0.449 113 T N 4.046 118.426 114.554 -0.290 0.000 2.780 113 T HA 0.397 4.750 4.350 0.006 0.000 0.294 113 T C -0.258 174.283 174.700 -0.266 0.000 0.949 113 T CA -0.230 61.775 62.100 -0.160 0.000 1.074 113 T CB -0.238 68.701 68.868 0.120 0.000 0.910 113 T HN 0.492 nan 8.240 nan 0.000 0.501 114 F N 2.751 122.760 119.950 0.097 0.000 2.384 114 F HA 0.530 5.061 4.527 0.006 0.000 0.338 114 F C 0.472 176.274 175.800 0.004 0.000 1.103 114 F CA -0.905 57.119 58.000 0.040 0.000 1.157 114 F CB 0.745 39.761 39.000 0.026 0.000 1.167 114 F HN 0.156 nan 8.300 nan 0.000 0.529 115 L N 3.622 124.857 121.223 0.020 0.000 2.408 115 L HA 0.467 4.811 4.340 0.006 0.000 0.268 115 L C -2.350 174.311 176.870 -0.349 0.000 0.986 115 L CA -2.137 52.477 54.840 -0.377 0.000 0.820 115 L CB 2.226 44.146 42.059 -0.231 0.000 1.303 115 L HN 0.385 nan 8.230 nan 0.000 0.411 116 P HA 0.162 nan 4.420 nan 0.000 0.272 116 P C 0.271 177.460 177.300 -0.185 0.000 1.240 116 P CA -0.335 62.598 63.100 -0.278 0.000 0.791 116 P CB 0.881 32.419 31.700 -0.270 0.000 0.978 117 A N 0.396 123.154 122.820 -0.104 0.000 1.930 117 A HA 0.139 4.463 4.320 0.006 0.000 0.217 117 A C 1.352 178.897 177.584 -0.064 0.000 1.175 117 A CA 1.744 53.739 52.037 -0.070 0.000 0.627 117 A CB -1.280 17.695 19.000 -0.042 0.000 0.815 117 A HN 0.655 nan 8.150 nan 0.000 0.443 118 K N -0.210 120.155 120.400 -0.059 0.000 2.098 118 K HA 0.596 4.920 4.320 0.006 0.000 0.257 118 K C 0.066 176.641 176.600 -0.043 0.000 0.999 118 K CA 0.200 56.466 56.287 -0.035 0.000 0.924 118 K CB -0.461 32.033 32.500 -0.011 0.000 1.028 118 K HN 0.907 nan 8.250 nan 0.000 0.466 119 E N -0.486 119.703 120.200 -0.018 0.000 2.392 119 E HA 0.507 4.861 4.350 0.006 0.000 0.264 119 E C 0.481 177.089 176.600 0.015 0.000 1.024 119 E CA 0.075 56.470 56.400 -0.008 0.000 0.903 119 E CB -0.563 29.140 29.700 0.005 0.000 0.963 119 E HN 1.797 nan 8.360 nan 0.000 0.432 120 C N -0.785 118.532 119.300 0.028 0.000 3.249 120 C HA 0.899 5.362 4.460 0.006 0.000 0.350 120 C C 0.346 175.399 174.990 0.105 0.000 1.431 120 C CA -0.019 59.046 59.018 0.077 0.000 1.209 120 C CB 1.250 29.043 27.740 0.089 0.000 1.546 120 C HN 1.196 nan 8.230 nan 0.000 0.450 121 T N 0.092 114.738 114.554 0.153 0.000 2.927 121 T HA 0.868 5.222 4.350 0.006 0.000 0.281 121 T C 0.020 174.781 174.700 0.101 0.000 0.998 121 T CA 0.424 62.619 62.100 0.158 0.000 1.019 121 T CB 1.320 70.317 68.868 0.215 0.000 1.061 121 T HN 2.343 nan 8.240 nan 0.000 0.518 122 S N 0.032 115.735 115.700 0.004 0.000 2.732 122 S HA 0.534 5.008 4.470 0.006 0.000 0.293 122 S C -0.797 173.660 174.600 -0.237 0.000 1.159 122 S CA -0.931 57.081 58.200 -0.313 0.000 0.847 122 S CB 1.303 64.369 63.200 -0.223 0.000 1.169 122 S HN 1.032 nan 8.310 nan 0.000 0.501 123 D N 0.073 120.228 120.400 -0.409 0.000 2.384 123 D HA 0.230 4.874 4.640 0.006 0.000 0.244 123 D C -1.787 174.275 176.300 -0.397 0.000 1.251 123 D CA -1.076 52.715 54.000 -0.348 0.000 0.961 123 D CB -0.377 40.242 40.800 -0.301 0.000 1.116 123 D HN 0.224 nan 8.370 nan 0.000 0.484 124 P HA -0.136 nan 4.420 nan 0.000 0.217 124 P C 0.888 177.897 177.300 -0.485 0.000 1.148 124 P CA 1.374 64.199 63.100 -0.457 0.000 0.828 124 P CB -0.171 31.221 31.700 -0.513 0.000 0.783 125 Y N -1.647 118.391 120.300 -0.437 0.000 2.519 125 Y HA 0.217 4.771 4.550 0.006 0.000 0.287 125 Y C 1.910 177.274 175.900 -0.894 0.000 1.128 125 Y CA 0.849 58.552 58.100 -0.662 0.000 1.282 125 Y CB -0.699 37.298 38.460 -0.770 0.000 1.027 125 Y HN -0.026 nan 8.280 nan 0.000 0.551 126 G N -0.543 107.956 108.800 -0.503 0.000 2.160 126 G HA2 -0.313 3.651 3.960 0.006 0.000 0.244 126 G HA3 -0.313 3.651 3.960 0.006 0.000 0.244 126 G C 0.548 175.168 174.900 -0.467 0.000 1.022 126 G CA 0.404 45.259 45.100 -0.408 0.000 0.741 126 G HN 0.524 nan 8.290 nan 0.000 0.508 127 F N -1.158 118.552 119.950 -0.400 0.000 2.714 127 F HA 0.434 4.965 4.527 0.006 0.000 0.294 127 F C 1.227 176.502 175.800 -0.875 0.000 1.120 127 F CA -0.123 57.605 58.000 -0.454 0.000 1.398 127 F CB 0.837 39.673 39.000 -0.273 0.000 1.120 127 F HN 0.144 nan 8.300 nan 0.000 0.589 128 V N 0.356 119.670 119.914 -1.000 0.000 2.789 128 V HA 0.381 4.504 4.120 0.006 0.000 0.311 128 V C -1.125 174.040 176.094 -1.548 0.000 1.073 128 V CA -0.836 60.834 62.300 -1.051 0.000 0.921 128 V CB 2.356 33.877 31.823 -0.504 0.000 1.009 128 V HN -0.121 nan 8.190 nan 0.000 0.426 129 F N 4.252 123.846 119.950 -0.594 0.000 2.532 129 F HA 0.786 5.317 4.527 0.006 0.000 0.321 129 F C -0.564 174.941 175.800 -0.492 0.000 1.089 129 F CA -0.834 56.821 58.000 -0.575 0.000 0.926 129 F CB 1.642 40.506 39.000 -0.227 0.000 1.168 129 F HN 0.229 nan 8.300 nan 0.000 0.459 130 F N 2.095 122.175 119.950 0.216 0.000 2.561 130 F HA 0.635 5.165 4.527 0.006 0.000 0.321 130 F C -2.372 173.515 175.800 0.146 0.000 1.065 130 F CA -3.245 54.852 58.000 0.163 0.000 0.934 130 F CB 1.102 40.179 39.000 0.128 0.000 1.215 130 F HN 0.156 nan 8.300 nan 0.000 0.471 131 P HA 0.189 nan 4.420 nan 0.000 0.275 131 P C 0.263 177.776 177.300 0.354 0.000 1.228 131 P CA -0.120 63.183 63.100 0.339 0.000 0.786 131 P CB 1.319 33.148 31.700 0.215 0.000 0.927 132 L N 1.742 123.208 121.223 0.405 0.000 2.627 132 L HA -0.024 4.319 4.340 0.006 0.000 0.233 132 L C 2.042 179.157 176.870 0.408 0.000 1.144 132 L CA 0.696 55.780 54.840 0.408 0.000 0.892 132 L CB -0.830 41.518 42.059 0.482 0.000 1.039 132 L HN 0.476 nan 8.230 nan 0.000 0.442 133 T N -4.739 110.002 114.554 0.311 0.000 3.035 133 T HA -0.106 4.247 4.350 0.006 0.000 0.268 133 T C 0.803 175.690 174.700 0.311 0.000 1.109 133 T CA 0.079 62.345 62.100 0.276 0.000 1.119 133 T CB -0.083 68.888 68.868 0.171 0.000 0.900 133 T HN 0.193 nan 8.240 nan 0.000 0.503 134 D N 1.925 122.485 120.400 0.266 0.000 2.280 134 D HA 0.089 4.732 4.640 0.006 0.000 0.243 134 D C 1.371 177.766 176.300 0.158 0.000 1.129 134 D CA 0.124 54.244 54.000 0.199 0.000 0.848 134 D CB 1.916 42.806 40.800 0.149 0.000 1.107 134 D HN 0.215 nan 8.370 nan 0.000 0.471 135 T N 2.417 117.070 114.554 0.165 0.000 2.867 135 T HA -0.188 4.166 4.350 0.006 0.000 0.268 135 T C 1.449 176.119 174.700 -0.049 0.000 1.057 135 T CA 1.113 63.229 62.100 0.026 0.000 1.136 135 T CB 0.103 69.109 68.868 0.230 0.000 0.874 135 T HN 0.318 nan 8.240 nan 0.000 0.466 136 Q N 1.165 120.981 119.800 0.027 0.000 2.167 136 Q HA 0.006 4.350 4.340 0.006 0.000 0.202 136 Q C 2.277 178.275 176.000 -0.004 0.000 0.970 136 Q CA 1.167 56.976 55.803 0.010 0.000 0.855 136 Q CB -0.658 28.089 28.738 0.015 0.000 0.911 136 Q HN 0.571 nan 8.270 nan 0.000 0.438 137 N N 1.004 119.723 118.700 0.030 0.000 2.084 137 N HA -0.099 4.644 4.740 0.006 0.000 0.190 137 N C 1.664 177.244 175.510 0.116 0.000 1.030 137 N CA 1.573 54.683 53.050 0.100 0.000 0.849 137 N CB -0.391 38.191 38.487 0.158 0.000 1.012 137 N HN 0.271 nan 8.380 nan 0.000 0.423 138 A N 1.108 123.923 122.820 -0.008 0.000 1.902 138 A HA -0.060 4.263 4.320 0.006 0.000 0.217 138 A C 2.345 179.962 177.584 0.055 0.000 1.181 138 A CA 0.884 52.907 52.037 -0.023 0.000 0.623 138 A CB -0.678 17.935 19.000 -0.646 0.000 0.818 138 A HN 0.222 nan 8.150 nan 0.000 0.443 139 I N -0.322 120.213 120.570 -0.059 0.000 2.127 139 I HA -0.312 3.861 4.170 0.006 0.000 0.241 139 I C 2.994 179.117 176.117 0.011 0.000 1.075 139 I CA 1.264 62.537 61.300 -0.044 0.000 1.334 139 I CB -0.361 37.597 38.000 -0.070 0.000 1.040 139 I HN 0.371 nan 8.210 nan 0.000 0.405 140 A N -0.055 122.799 122.820 0.057 0.000 1.898 140 A HA -0.173 4.151 4.320 0.006 0.000 0.216 140 A C 2.470 180.214 177.584 0.267 0.000 1.181 140 A CA 1.981 54.113 52.037 0.159 0.000 0.620 140 A CB -0.702 18.357 19.000 0.099 0.000 0.819 140 A HN 0.387 nan 8.150 nan 0.000 0.442 141 S N -0.618 115.204 115.700 0.203 0.000 2.359 141 S HA -0.165 4.309 4.470 0.006 0.000 0.223 141 S C 1.522 175.873 174.600 -0.415 0.000 1.039 141 S CA 1.867 59.963 58.200 -0.174 0.000 1.042 141 S CB -0.525 62.474 63.200 -0.337 0.000 0.915 141 S HN 0.584 nan 8.310 nan 0.000 0.439 142 F N 1.053 121.030 119.950 0.045 0.000 2.569 142 F HA 0.224 4.754 4.527 0.006 0.000 0.295 142 F C 2.325 178.128 175.800 0.005 0.000 1.115 142 F CA 0.071 58.083 58.000 0.020 0.000 1.450 142 F CB -0.141 38.866 39.000 0.012 0.000 1.107 142 F HN -0.031 nan 8.300 nan 0.000 0.563 143 R N 0.254 120.809 120.500 0.092 0.000 2.120 143 R HA -0.137 4.207 4.340 0.006 0.000 0.234 143 R C 1.682 178.077 176.300 0.157 0.000 1.123 143 R CA 1.243 57.386 56.100 0.072 0.000 0.975 143 R CB -0.407 29.841 30.300 -0.086 0.000 0.866 143 R HN 0.250 nan 8.270 nan 0.000 0.446 144 N N 0.609 119.379 118.700 0.117 0.000 2.171 144 N HA -0.079 4.665 4.740 0.006 0.000 0.184 144 N C 1.710 177.121 175.510 -0.166 0.000 1.021 144 N CA 0.890 53.932 53.050 -0.013 0.000 0.854 144 N CB -0.077 38.400 38.487 -0.018 0.000 0.994 144 N HN 0.074 nan 8.380 nan 0.000 0.426 145 I N 1.547 122.027 120.570 -0.149 0.000 2.226 145 I HA -0.177 3.997 4.170 0.006 0.000 0.245 145 I C 2.167 178.253 176.117 -0.052 0.000 1.100 145 I CA 0.720 61.954 61.300 -0.111 0.000 1.374 145 I CB -0.953 37.046 38.000 -0.001 0.000 1.057 145 I HN 0.077 nan 8.210 nan 0.000 0.413 146 I N 0.388 120.960 120.570 0.004 0.000 2.163 146 I HA -0.355 3.819 4.170 0.006 0.000 0.243 146 I C 2.642 178.709 176.117 -0.084 0.000 1.085 146 I CA 1.391 62.683 61.300 -0.012 0.000 1.347 146 I CB -0.366 37.644 38.000 0.016 0.000 1.044 146 I HN 0.325 nan 8.210 nan 0.000 0.408 147 Q N 0.332 120.075 119.800 -0.096 0.000 2.084 147 Q HA -0.197 4.147 4.340 0.006 0.000 0.202 147 Q C 2.407 178.257 176.000 -0.249 0.000 0.978 147 Q CA 1.384 57.096 55.803 -0.152 0.000 0.844 147 Q CB -0.211 28.442 28.738 -0.143 0.000 0.898 147 Q HN 0.518 nan 8.270 nan 0.000 0.426 148 L N 0.247 121.283 121.223 -0.312 0.000 2.042 148 L HA -0.215 4.128 4.340 0.006 0.000 0.210 148 L C 2.509 179.163 176.870 -0.360 0.000 1.076 148 L CA 1.110 55.728 54.840 -0.370 0.000 0.749 148 L CB -0.566 41.244 42.059 -0.416 0.000 0.893 148 L HN 0.216 nan 8.230 nan 0.000 0.432 149 A N -0.042 122.604 122.820 -0.289 0.000 1.933 149 A HA -0.199 4.125 4.320 0.006 0.000 0.218 149 A C 2.041 179.360 177.584 -0.442 0.000 1.175 149 A CA 1.819 53.666 52.037 -0.316 0.000 0.628 149 A CB -0.517 18.421 19.000 -0.103 0.000 0.814 149 A HN 0.430 nan 8.150 nan 0.000 0.444 150 N N 0.513 118.992 118.700 -0.367 0.000 2.188 150 N HA -0.046 4.697 4.740 0.006 0.000 0.184 150 N C 1.417 176.558 175.510 -0.615 0.000 1.018 150 N CA 1.405 54.196 53.050 -0.432 0.000 0.858 150 N CB -0.469 37.871 38.487 -0.245 0.000 0.989 150 N HN 0.440 nan 8.380 nan 0.000 0.426 151 A N -0.278 122.282 122.820 -0.433 0.000 2.327 151 A HA 0.128 4.451 4.320 0.006 0.000 0.228 151 A C -0.508 176.962 177.584 -0.191 0.000 1.275 151 A CA -0.403 51.477 52.037 -0.262 0.000 0.875 151 A CB -0.946 17.952 19.000 -0.169 0.000 0.925 151 A HN 0.342 nan 8.150 nan 0.000 0.493 152 Y N -1.600 118.480 120.300 -0.367 0.000 3.721 152 Y HA -0.224 4.330 4.550 0.006 0.000 0.218 152 Y C 0.675 176.117 175.900 -0.765 0.000 1.188 152 Y CA 0.506 58.205 58.100 -0.668 0.000 1.607 152 Y CB -1.812 36.531 38.460 -0.195 0.000 1.496 152 Y HN 0.366 nan 8.280 nan 0.000 0.626 153 R N 0.548 120.730 120.500 -0.530 0.000 4.071 153 R HA 0.226 4.570 4.340 0.006 0.000 0.220 153 R C 0.679 176.811 176.300 -0.280 0.000 1.614 153 R CA -0.369 55.544 56.100 -0.311 0.000 1.505 153 R CB -1.058 29.090 30.300 -0.253 0.000 1.384 153 R HN 0.340 nan 8.270 nan 0.000 0.758 154 F N -0.006 119.956 119.950 0.019 0.000 2.234 154 F HA -0.120 4.411 4.527 0.007 0.000 0.299 154 F C 1.737 177.522 175.800 -0.025 0.000 1.087 154 F CA 1.001 59.002 58.000 0.003 0.000 1.340 154 F CB 0.023 39.028 39.000 0.008 0.000 1.031 154 F HN 0.145 nan 8.300 nan 0.000 0.500 155 D N -0.038 120.446 120.400 0.141 0.000 2.183 155 D HA -0.086 4.557 4.640 0.006 0.000 0.203 155 D C 2.538 178.869 176.300 0.053 0.000 0.969 155 D CA 0.907 54.957 54.000 0.083 0.000 0.842 155 D CB -0.283 40.565 40.800 0.080 0.000 0.957 155 D HN 0.090 nan 8.370 nan 0.000 0.484 156 V N 1.204 121.099 119.914 -0.031 0.000 2.358 156 V HA -0.197 3.927 4.120 0.006 0.000 0.246 156 V C 2.517 178.574 176.094 -0.060 0.000 1.047 156 V CA 0.995 63.197 62.300 -0.163 0.000 1.035 156 V CB -0.279 31.314 31.823 -0.383 0.000 0.658 156 V HN 0.178 nan 8.190 nan 0.000 0.452 157 I N -0.336 120.222 120.570 -0.019 0.000 2.179 157 I HA -0.272 3.901 4.170 0.006 0.000 0.242 157 I C 2.318 178.532 176.117 0.162 0.000 1.088 157 I CA 1.824 63.161 61.300 0.061 0.000 1.357 157 I CB -0.339 37.716 38.000 0.091 0.000 1.051 157 I HN 0.229 nan 8.210 nan 0.000 0.409 158 I N 0.674 121.336 120.570 0.153 0.000 2.151 158 I HA -0.326 3.847 4.170 0.006 0.000 0.243 158 I C 2.475 178.769 176.117 0.294 0.000 1.080 158 I CA 1.661 63.091 61.300 0.216 0.000 1.339 158 I CB -0.386 37.646 38.000 0.053 0.000 1.039 158 I HN 0.264 nan 8.210 nan 0.000 0.409 159 E N 0.002 120.346 120.200 0.241 0.000 2.051 159 E HA -0.235 4.118 4.350 0.006 0.000 0.192 159 E C 2.351 179.190 176.600 0.399 0.000 0.991 159 E CA 1.786 58.382 56.400 0.326 0.000 0.799 159 E CB -0.255 29.668 29.700 0.372 0.000 0.748 159 E HN 0.552 nan 8.360 nan 0.000 0.449 160 C N 0.918 120.395 119.300 0.295 0.000 2.398 160 C HA -0.175 4.289 4.460 0.006 0.000 0.276 160 C C 2.516 177.696 174.990 0.316 0.000 1.222 160 C CA 0.252 59.434 59.018 0.273 0.000 1.746 160 C CB -0.819 26.993 27.740 0.120 0.000 2.039 160 C HN 0.424 nan 8.230 nan 0.000 0.470 161 I N 1.068 121.821 120.570 0.305 0.000 2.151 161 I HA -0.197 3.976 4.170 0.006 0.000 0.243 161 I C 2.313 178.532 176.117 0.170 0.000 1.080 161 I CA 1.672 63.156 61.300 0.306 0.000 1.339 161 I CB -1.371 36.863 38.000 0.390 0.000 1.039 161 I HN 0.363 nan 8.210 nan 0.000 0.409 162 I N -0.691 119.960 120.570 0.134 0.000 2.226 162 I HA -0.346 3.828 4.170 0.006 0.000 0.245 162 I C 2.534 178.587 176.117 -0.107 0.000 1.100 162 I CA 1.595 62.864 61.300 -0.051 0.000 1.374 162 I CB -0.517 37.460 38.000 -0.037 0.000 1.057 162 I HN 0.119 nan 8.210 nan 0.000 0.413 163 Y N 0.582 120.926 120.300 0.073 0.000 2.314 163 Y HA -0.140 4.413 4.550 0.006 0.000 0.293 163 Y C 2.598 178.523 175.900 0.043 0.000 1.129 163 Y CA 1.152 59.299 58.100 0.079 0.000 1.201 163 Y CB -0.473 38.135 38.460 0.246 0.000 0.999 163 Y HN 0.110 nan 8.280 nan 0.000 0.541 164 A N -0.059 122.955 122.820 0.323 0.000 1.902 164 A HA -0.134 4.189 4.320 0.006 0.000 0.217 164 A C 2.393 180.040 177.584 0.105 0.000 1.181 164 A CA 1.776 54.013 52.037 0.334 0.000 0.623 164 A CB -1.123 18.147 19.000 0.450 0.000 0.818 164 A HN 0.383 nan 8.150 nan 0.000 0.443 165 A N -0.557 122.214 122.820 -0.082 0.000 1.968 165 A HA -0.076 4.247 4.320 0.006 0.000 0.217 165 A C 1.909 179.232 177.584 -0.435 0.000 1.169 165 A CA 1.307 53.043 52.037 -0.501 0.000 0.638 165 A CB -0.398 18.063 19.000 -0.898 0.000 0.812 165 A HN 0.540 nan 8.150 nan 0.000 0.446 166 E N 0.011 120.019 120.200 -0.320 0.000 2.049 166 E HA -0.280 4.074 4.350 0.006 0.000 0.198 166 E C 1.719 178.177 176.600 -0.237 0.000 1.007 166 E CA 1.858 58.093 56.400 -0.276 0.000 0.809 166 E CB -0.334 29.191 29.700 -0.293 0.000 0.749 166 E HN 0.752 nan 8.360 nan 0.000 0.450 167 D N 0.418 120.625 120.400 -0.323 0.000 2.117 167 D HA -0.114 4.530 4.640 0.006 0.000 0.197 167 D C 1.970 178.234 176.300 -0.061 0.000 0.987 167 D CA 0.765 54.573 54.000 -0.320 0.000 0.829 167 D CB -0.051 40.337 40.800 -0.687 0.000 0.961 167 D HN 0.046 nan 8.370 nan 0.000 0.460 168 L N -0.648 120.612 121.223 0.060 0.000 2.552 168 L HA 0.185 4.529 4.340 0.006 0.000 0.227 168 L C 1.457 178.455 176.870 0.213 0.000 1.146 168 L CA 0.445 55.409 54.840 0.207 0.000 0.858 168 L CB -0.301 41.996 42.059 0.397 0.000 0.969 168 L HN 0.323 nan 8.230 nan 0.000 0.451 169 G N 0.874 109.724 108.800 0.084 0.000 2.246 169 G HA2 -0.322 3.641 3.960 0.006 0.000 0.273 169 G HA3 -0.322 3.641 3.960 0.006 0.000 0.273 169 G C 0.031 175.025 174.900 0.157 0.000 1.055 169 G CA 0.490 45.628 45.100 0.062 0.000 0.851 169 G HN 0.433 nan 8.290 nan 0.000 0.500 170 F N -1.830 118.118 119.950 -0.004 0.000 2.594 170 F HA 0.777 5.307 4.527 0.005 0.000 0.335 170 F C -0.096 175.734 175.800 0.049 0.000 1.058 170 F CA -2.163 55.862 58.000 0.042 0.000 0.981 170 F CB 1.184 40.191 39.000 0.011 0.000 1.289 170 F HN -0.058 nan 8.300 nan 0.000 0.490 171 N N 2.509 121.321 118.700 0.187 0.000 2.448 171 N HA 0.063 4.807 4.740 0.006 0.000 0.250 171 N C 0.605 176.165 175.510 0.084 0.000 1.136 171 N CA -0.111 52.980 53.050 0.067 0.000 0.953 171 N CB 0.851 39.430 38.487 0.154 0.000 1.251 171 N HN 0.898 nan 8.380 nan 0.000 0.502 172 L N 5.047 126.102 121.223 -0.281 0.000 1.989 172 L HA -0.160 4.184 4.340 0.006 0.000 0.211 172 L C 1.799 178.630 176.870 -0.065 0.000 1.071 172 L CA 1.774 56.473 54.840 -0.235 0.000 0.749 172 L CB -0.412 41.373 42.059 -0.456 0.000 0.890 172 L HN 0.368 nan 8.230 nan 0.000 0.431 173 V N -0.040 119.806 119.914 -0.114 0.000 2.358 173 V HA -0.266 3.858 4.120 0.006 0.000 0.246 173 V C 2.780 178.844 176.094 -0.050 0.000 1.047 173 V CA 1.526 63.760 62.300 -0.110 0.000 1.035 173 V CB -1.279 30.507 31.823 -0.061 0.000 0.658 173 V HN 0.631 nan 8.190 nan 0.000 0.452 174 A N -1.009 121.829 122.820 0.031 0.000 1.883 174 A HA -0.255 4.069 4.320 0.006 0.000 0.217 174 A C 2.086 179.662 177.584 -0.014 0.000 1.186 174 A CA 2.009 54.050 52.037 0.007 0.000 0.624 174 A CB -0.827 18.194 19.000 0.034 0.000 0.822 174 A HN 0.562 nan 8.150 nan 0.000 0.444 175 Y N -2.137 118.194 120.300 0.051 0.000 2.224 175 Y HA -0.228 4.325 4.550 0.006 0.000 0.289 175 Y C 2.314 178.220 175.900 0.009 0.000 1.146 175 Y CA 1.895 60.025 58.100 0.049 0.000 1.182 175 Y CB -0.557 37.998 38.460 0.158 0.000 0.983 175 Y HN 0.526 nan 8.280 nan 0.000 0.524 176 Y N 0.227 120.561 120.300 0.057 0.000 2.128 176 Y HA -0.307 4.246 4.550 0.005 0.000 0.284 176 Y C 2.133 177.976 175.900 -0.095 0.000 1.154 176 Y CA 1.541 59.626 58.100 -0.024 0.000 1.149 176 Y CB -0.443 37.909 38.460 -0.179 0.000 0.976 176 Y HN -0.020 nan 8.280 nan 0.000 0.505 177 I N 0.598 121.077 120.570 -0.152 0.000 2.179 177 I HA -0.305 3.868 4.170 0.006 0.000 0.242 177 I C 2.723 178.715 176.117 -0.209 0.000 1.088 177 I CA 1.516 62.652 61.300 -0.273 0.000 1.357 177 I CB -2.105 35.697 38.000 -0.329 0.000 1.051 177 I HN 0.399 nan 8.210 nan 0.000 0.409 178 A N 0.791 123.508 122.820 -0.173 0.000 1.865 178 A HA -0.282 4.042 4.320 0.006 0.000 0.217 178 A C 2.367 179.835 177.584 -0.193 0.000 1.191 178 A CA 2.386 54.318 52.037 -0.176 0.000 0.623 178 A CB -0.578 18.298 19.000 -0.206 0.000 0.826 178 A HN 0.289 nan 8.150 nan 0.000 0.444 179 K N -0.702 119.593 120.400 -0.175 0.000 2.097 179 K HA -0.155 4.168 4.320 0.006 0.000 0.205 179 K C 1.977 178.386 176.600 -0.318 0.000 1.050 179 K CA 1.713 57.862 56.287 -0.230 0.000 0.938 179 K CB -0.665 31.730 32.500 -0.174 0.000 0.718 179 K HN 0.682 nan 8.250 nan 0.000 0.442 180 H N -0.133 118.689 119.070 -0.414 0.000 2.319 180 H HA -0.120 4.439 4.556 0.005 0.000 0.297 180 H C 1.097 176.198 175.328 -0.379 0.000 1.097 180 H CA 2.232 58.029 56.048 -0.420 0.000 1.285 180 H CB 0.028 29.381 29.762 -0.682 0.000 1.368 180 H HN 0.259 nan 8.280 nan 0.000 0.495 181 T N 1.812 116.240 114.554 -0.211 0.000 2.737 181 T HA -0.135 4.219 4.350 0.006 0.000 0.265 181 T C 2.212 176.663 174.700 -0.415 0.000 1.038 181 T CA 1.050 62.965 62.100 -0.309 0.000 1.144 181 T CB -0.489 68.132 68.868 -0.412 0.000 0.866 181 T HN 0.162 nan 8.240 nan 0.000 0.434 182 L N 2.096 123.075 121.223 -0.408 0.000 2.042 182 L HA -0.077 4.267 4.340 0.006 0.000 0.210 182 L C 1.962 178.516 176.870 -0.526 0.000 1.076 182 L CA 1.668 56.212 54.840 -0.494 0.000 0.749 182 L CB -0.848 40.953 42.059 -0.430 0.000 0.893 182 L HN 0.110 nan 8.230 nan 0.000 0.432 183 N N -0.792 117.598 118.700 -0.516 0.000 2.120 183 N HA -0.185 4.558 4.740 0.006 0.000 0.188 183 N C 1.908 177.146 175.510 -0.452 0.000 1.024 183 N CA 1.762 54.488 53.050 -0.540 0.000 0.852 183 N CB -0.791 37.352 38.487 -0.573 0.000 1.003 183 N HN 0.457 nan 8.380 nan 0.000 0.424 184 C N 0.999 120.067 119.300 -0.387 0.000 2.413 184 C HA -0.032 4.431 4.460 0.006 0.000 0.276 184 C C 2.787 177.691 174.990 -0.144 0.000 1.236 184 C CA 0.098 59.008 59.018 -0.180 0.000 1.735 184 C CB -1.135 26.621 27.740 0.027 0.000 2.031 184 C HN 0.403 nan 8.230 nan 0.000 0.474 185 I N 0.780 121.226 120.570 -0.207 0.000 2.163 185 I HA -0.254 3.919 4.170 0.006 0.000 0.243 185 I C 2.794 178.719 176.117 -0.319 0.000 1.085 185 I CA 1.632 62.813 61.300 -0.197 0.000 1.347 185 I CB -0.517 37.297 38.000 -0.310 0.000 1.044 185 I HN 0.376 nan 8.210 nan 0.000 0.408 186 R N 0.221 120.367 120.500 -0.590 0.000 2.105 186 R HA -0.196 4.148 4.340 0.006 0.000 0.239 186 R C 2.252 178.273 176.300 -0.465 0.000 1.135 186 R CA 1.079 56.621 56.100 -0.930 0.000 0.967 186 R CB -0.459 28.911 30.300 -1.550 0.000 0.861 186 R HN 0.420 nan 8.270 nan 0.000 0.442 187 Q N 0.873 120.500 119.800 -0.289 0.000 2.124 187 Q HA -0.045 4.299 4.340 0.006 0.000 0.202 187 Q C 2.254 178.230 176.000 -0.041 0.000 0.977 187 Q CA 1.252 56.992 55.803 -0.104 0.000 0.850 187 Q CB -0.204 28.493 28.738 -0.068 0.000 0.901 187 Q HN 0.399 nan 8.270 nan 0.000 0.429 188 L N -0.004 121.193 121.223 -0.042 0.000 2.275 188 L HA -0.070 4.273 4.340 0.006 0.000 0.215 188 L C 1.221 178.109 176.870 0.030 0.000 1.119 188 L CA 0.839 55.684 54.840 0.009 0.000 0.790 188 L CB -0.003 42.073 42.059 0.029 0.000 0.919 188 L HN -0.025 nan 8.230 nan 0.000 0.443 189 S N -0.618 115.096 115.700 0.024 0.000 2.664 189 S HA 0.407 4.880 4.470 0.006 0.000 0.245 189 S C 1.022 175.737 174.600 0.191 0.000 1.019 189 S CA 0.262 58.538 58.200 0.126 0.000 0.996 189 S CB 1.053 64.390 63.200 0.228 0.000 0.878 189 S HN 0.488 nan 8.310 nan 0.000 0.493 190 G N 0.796 109.669 108.800 0.122 0.000 2.130 190 G HA2 -0.326 3.637 3.960 0.006 0.000 0.216 190 G HA3 -0.326 3.637 3.960 0.006 0.000 0.216 190 G C 0.371 175.384 174.900 0.188 0.000 0.999 190 G CA 0.019 45.205 45.100 0.143 0.000 0.686 190 G HN 0.437 nan 8.290 nan 0.000 0.515 191 Y N 0.729 120.994 120.300 -0.058 0.000 2.165 191 Y HA -0.083 4.470 4.550 0.005 0.000 0.286 191 Y C 2.686 178.567 175.900 -0.032 0.000 1.155 191 Y CA 2.375 60.420 58.100 -0.091 0.000 1.164 191 Y CB -0.125 38.186 38.460 -0.247 0.000 0.978 191 Y HN 0.440 nan 8.280 nan 0.000 0.513 192 K N 0.033 120.468 120.400 0.057 0.000 2.057 192 K HA -0.110 4.213 4.320 0.006 0.000 0.206 192 K C 0.570 177.160 176.600 -0.018 0.000 1.050 192 K CA 1.257 57.540 56.287 -0.006 0.000 0.935 192 K CB -0.407 32.105 32.500 0.020 0.000 0.715 192 K HN 0.517 nan 8.250 nan 0.000 0.439 193 D N -1.738 118.670 120.400 0.013 0.000 2.411 193 D HA 0.078 4.721 4.640 0.006 0.000 0.251 193 D C 0.886 177.193 176.300 0.011 0.000 1.201 193 D CA -0.564 53.443 54.000 0.012 0.000 0.996 193 D CB 0.681 41.498 40.800 0.028 0.000 1.101 193 D HN -0.000 nan 8.370 nan 0.000 0.504 194 G N -1.138 107.668 108.800 0.010 0.000 3.094 194 G HA2 -0.026 3.937 3.960 0.006 0.000 0.208 194 G HA3 -0.026 3.937 3.960 0.006 0.000 0.208 194 G C 0.646 175.569 174.900 0.039 0.000 1.189 194 G CA -0.133 44.972 45.100 0.009 0.000 0.856 194 G HN 0.344 nan 8.290 nan 0.000 0.510 195 S N -1.329 114.418 115.700 0.078 0.000 2.526 195 S HA 0.186 4.660 4.470 0.006 0.000 0.220 195 S C 0.348 175.035 174.600 0.145 0.000 1.017 195 S CA -0.714 57.541 58.200 0.092 0.000 0.930 195 S CB 0.160 63.408 63.200 0.079 0.000 0.856 195 S HN 0.422 nan 8.310 nan 0.000 0.497 196 Y N 2.922 123.269 120.300 0.078 0.000 2.610 196 Y HA 0.164 4.718 4.550 0.006 0.000 0.332 196 Y C -0.156 175.800 175.900 0.093 0.000 1.201 196 Y CA -0.111 58.058 58.100 0.115 0.000 1.465 196 Y CB 0.422 39.035 38.460 0.256 0.000 1.283 196 Y HN -0.137 nan 8.280 nan 0.000 0.563 197 V N 8.777 128.391 119.914 -0.500 0.000 2.288 197 V HA 0.106 4.230 4.120 0.006 0.000 0.266 197 V C 0.953 176.690 176.094 -0.595 0.000 1.048 197 V CA -0.481 61.595 62.300 -0.374 0.000 0.842 197 V CB 0.740 32.432 31.823 -0.218 0.000 1.064 197 V HN 0.874 nan 8.190 nan 0.000 0.472 198 K N 4.288 124.537 120.400 -0.251 0.000 2.097 198 K HA -0.051 4.272 4.320 0.006 0.000 0.205 198 K C 0.704 177.305 176.600 0.002 0.000 1.050 198 K CA 1.380 57.672 56.287 0.007 0.000 0.938 198 K CB 0.293 32.964 32.500 0.285 0.000 0.718 198 K HN 0.625 nan 8.250 nan 0.000 0.442 199 V N 0.135 120.041 119.914 -0.014 0.000 2.304 199 V HA 0.389 4.513 4.120 0.006 0.000 0.278 199 V C -1.391 174.687 176.094 -0.027 0.000 1.018 199 V CA -0.826 61.474 62.300 -0.000 0.000 0.814 199 V CB 0.903 32.736 31.823 0.017 0.000 1.021 199 V HN 0.233 nan 8.190 nan 0.000 0.440 200 N N 4.454 123.137 118.700 -0.028 0.000 2.476 200 N HA 0.559 5.303 4.740 0.006 0.000 0.257 200 N C 0.880 176.377 175.510 -0.022 0.000 0.970 200 N CA 0.682 53.710 53.050 -0.036 0.000 0.938 200 N CB 0.839 39.299 38.487 -0.046 0.000 1.144 200 N HN 1.288 nan 8.380 nan 0.000 0.500 201 N N 2.272 120.960 118.700 -0.020 0.000 2.878 201 N HA -0.167 4.576 4.740 0.006 0.000 0.247 201 N C 1.041 176.544 175.510 -0.012 0.000 1.021 201 N CA 1.252 54.292 53.050 -0.016 0.000 0.873 201 N CB -2.195 nan 38.487 nan 0.000 1.128 201 N HN 1.185 nan 8.380 nan 0.000 0.571 202 G N -3.171 105.623 108.800 -0.009 0.000 2.176 202 G HA2 0.224 4.187 3.960 0.006 0.000 0.232 202 G HA3 0.224 4.187 3.960 0.006 0.000 0.232 202 G C 0.684 175.584 174.900 0.001 0.000 0.986 202 G CA 1.268 46.365 45.100 -0.005 0.000 0.643 202 G HN 2.401 nan 8.290 nan 0.000 0.522 203 V N -1.347 118.569 119.914 0.003 0.000 2.384 203 V HA 0.806 4.930 4.120 0.006 0.000 0.287 203 V C 0.146 176.260 176.094 0.033 0.000 1.020 203 V CA -0.748 61.560 62.300 0.014 0.000 0.850 203 V CB 1.747 33.573 31.823 0.005 0.000 0.987 203 V HN 0.424 nan 8.190 nan 0.000 0.436 204 E N 3.699 123.927 120.200 0.046 0.000 2.384 204 E HA 0.025 4.379 4.350 0.006 0.000 0.266 204 E C 0.842 177.506 176.600 0.105 0.000 1.012 204 E CA 0.300 56.741 56.400 0.069 0.000 0.901 204 E CB 1.094 30.832 29.700 0.063 0.000 0.967 204 E HN 0.973 nan 8.360 nan 0.000 0.435 205 D N 4.286 124.777 120.400 0.151 0.000 2.133 205 D HA -0.303 4.341 4.640 0.006 0.000 0.195 205 D C 0.842 177.278 176.300 0.227 0.000 0.997 205 D CA 1.395 55.558 54.000 0.273 0.000 0.840 205 D CB -0.362 40.601 40.800 0.271 0.000 0.947 205 D HN 0.415 nan 8.370 nan 0.000 0.452 206 N N 0.398 119.155 118.700 0.095 0.000 2.192 206 N HA -0.161 4.583 4.740 0.006 0.000 0.188 206 N C 1.784 177.296 175.510 0.004 0.000 1.013 206 N CA 1.827 54.891 53.050 0.023 0.000 0.863 206 N CB -0.406 38.083 38.487 0.004 0.000 0.990 206 N HN 0.530 nan 8.380 nan 0.000 0.430 207 S N 0.398 116.142 115.700 0.073 0.000 2.515 207 S HA 0.065 4.538 4.470 0.006 0.000 0.231 207 S C 1.819 176.483 174.600 0.107 0.000 0.987 207 S CA 0.196 58.475 58.200 0.132 0.000 0.936 207 S CB -0.266 63.012 63.200 0.130 0.000 0.766 207 S HN 0.218 nan 8.310 nan 0.000 0.528 208 L N -0.000 121.246 121.223 0.039 0.000 2.395 208 L HA 0.118 4.461 4.340 0.006 0.000 0.218 208 L C 1.775 178.611 176.870 -0.057 0.000 1.130 208 L CA 0.411 55.230 54.840 -0.035 0.000 0.826 208 L CB -0.783 41.164 42.059 -0.187 0.000 0.941 208 L HN 0.347 nan 8.230 nan 0.000 0.451 209 L N -0.614 120.538 121.223 -0.118 0.000 2.217 209 L HA -0.125 4.218 4.340 0.006 0.000 0.211 209 L C 2.674 179.377 176.870 -0.278 0.000 1.107 209 L CA 1.412 56.130 54.840 -0.202 0.000 0.783 209 L CB -1.067 40.845 42.059 -0.245 0.000 0.919 209 L HN 0.280 nan 8.230 nan 0.000 0.442 210 H N -0.682 118.367 119.070 -0.034 0.000 2.357 210 H HA -0.028 4.532 4.556 0.006 0.000 0.301 210 H C 1.678 176.958 175.328 -0.080 0.000 1.082 210 H CA 1.309 57.333 56.048 -0.040 0.000 1.342 210 H CB -0.123 29.672 29.762 0.055 0.000 1.389 210 H HN 0.347 nan 8.280 nan 0.000 0.511 211 N N 0.554 119.283 118.700 0.049 0.000 2.453 211 N HA -0.086 4.658 4.740 0.006 0.000 0.183 211 N C 1.780 177.268 175.510 -0.036 0.000 1.041 211 N CA 0.448 53.501 53.050 0.005 0.000 0.900 211 N CB -0.351 38.133 38.487 -0.004 0.000 0.961 211 N HN 0.277 nan 8.380 nan 0.000 0.443 212 C N 0.589 119.844 119.300 -0.075 0.000 2.481 212 C HA 0.142 4.605 4.460 0.006 0.000 0.275 212 C C 1.945 176.875 174.990 -0.100 0.000 1.419 212 C CA -0.276 58.693 59.018 -0.082 0.000 1.773 212 C CB -0.774 26.912 27.740 -0.090 0.000 1.862 212 C HN 0.434 nan 8.230 nan 0.000 0.530 213 I N -0.400 120.080 120.570 -0.151 0.000 3.927 213 I HA 0.292 4.465 4.170 0.006 0.000 0.332 213 I C 1.568 177.647 176.117 -0.063 0.000 1.485 213 I CA 0.341 61.548 61.300 -0.155 0.000 1.131 213 I CB -1.409 36.372 38.000 -0.366 0.000 1.092 213 I HN 0.106 nan 8.210 nan 0.000 0.410 214 K N 2.023 122.406 120.400 -0.028 0.000 2.097 214 K HA -0.120 4.204 4.320 0.006 0.000 0.205 214 K C 1.185 177.796 176.600 0.019 0.000 1.050 214 K CA 1.907 58.200 56.287 0.009 0.000 0.938 214 K CB -1.132 nan 32.500 nan 0.000 0.718 214 K HN 0.712 nan 8.250 nan 0.000 0.442 215 D N -1.322 119.087 120.400 0.015 0.000 2.340 215 D HA 0.271 4.914 4.640 0.006 0.000 0.217 215 D C 0.380 176.701 176.300 0.035 0.000 1.081 215 D CA 0.310 54.324 54.000 0.024 0.000 0.842 215 D CB -0.526 40.287 40.800 0.022 0.000 0.934 215 D HN 0.354 nan 8.370 nan 0.000 0.511 216 V N 0.859 120.795 119.914 0.038 0.000 2.432 216 V HA 0.557 4.680 4.120 0.006 0.000 0.275 216 V C 0.829 176.960 176.094 0.062 0.000 1.043 216 V CA -0.748 61.587 62.300 0.058 0.000 0.925 216 V CB 0.977 32.837 31.823 0.062 0.000 0.985 216 V HN 0.257 nan 8.190 nan 0.000 0.466 217 S N 3.145 118.884 115.700 0.065 0.000 2.652 217 S HA 0.632 5.105 4.470 0.006 0.000 0.270 217 S C 1.482 176.121 174.600 0.065 0.000 1.243 217 S CA 0.255 58.489 58.200 0.057 0.000 0.999 217 S CB 1.286 64.514 63.200 0.047 0.000 0.973 217 S HN 2.062 nan 8.310 nan 0.000 0.544 218 L N 0.487 121.738 121.223 0.047 0.000 2.083 218 L HA 0.088 4.432 4.340 0.006 0.000 0.209 218 L C 2.725 179.619 176.870 0.041 0.000 1.083 218 L CA 2.774 57.634 54.840 0.034 0.000 0.752 218 L CB -2.678 nan 42.059 nan 0.000 0.899 218 L HN 1.060 nan 8.230 nan 0.000 0.433 219 D N -0.887 119.536 120.400 0.037 0.000 2.077 219 D HA -0.262 4.382 4.640 0.006 0.000 0.193 219 D C 1.958 178.295 176.300 0.063 0.000 0.989 219 D CA 1.263 55.285 54.000 0.038 0.000 0.831 219 D CB -0.702 40.115 40.800 0.028 0.000 0.979 219 D HN 0.771 nan 8.370 nan 0.000 0.449 220 E N -0.663 119.580 120.200 0.073 0.000 2.113 220 E HA -0.186 4.167 4.350 0.006 0.000 0.210 220 E C 2.345 179.038 176.600 0.155 0.000 1.040 220 E CA 1.593 58.051 56.400 0.097 0.000 0.847 220 E CB -0.164 29.595 29.700 0.099 0.000 0.755 220 E HN 0.385 nan 8.360 nan 0.000 0.459 221 V N 0.212 120.245 119.914 0.197 0.000 2.871 221 V HA -0.151 3.973 4.120 0.006 0.000 0.256 221 V C 1.430 177.730 176.094 0.344 0.000 1.082 221 V CA 0.989 63.504 62.300 0.358 0.000 1.105 221 V CB 0.058 32.060 31.823 0.298 0.000 0.713 221 V HN 0.200 nan 8.190 nan 0.000 0.473 222 L N -1.069 120.247 121.223 0.155 0.000 2.664 222 L HA 0.322 4.665 4.340 0.006 0.000 0.233 222 L C 0.834 177.693 176.870 -0.018 0.000 1.113 222 L CA 0.398 55.266 54.840 0.048 0.000 0.896 222 L CB -0.180 41.888 42.059 0.015 0.000 1.163 222 L HN 0.234 nan 8.230 nan 0.000 0.497 223 D N -0.110 120.314 120.400 0.040 0.000 2.350 223 D HA 0.161 4.805 4.640 0.006 0.000 0.249 223 D C 0.992 177.341 176.300 0.081 0.000 1.119 223 D CA 0.504 54.526 54.000 0.037 0.000 0.886 223 D CB 2.290 43.121 40.800 0.051 0.000 1.195 223 D HN 0.124 nan 8.370 nan 0.000 0.437 224 A N 3.980 126.827 122.820 0.045 0.000 1.969 224 A HA -0.135 4.189 4.320 0.006 0.000 0.218 224 A C 1.446 179.137 177.584 0.179 0.000 1.169 224 A CA 1.116 53.212 52.037 0.098 0.000 0.635 224 A CB 0.139 19.147 19.000 0.014 0.000 0.810 224 A HN 0.606 nan 8.150 nan 0.000 0.445 225 D N -1.574 118.875 120.400 0.082 0.000 2.379 225 D HA 0.165 4.808 4.640 0.006 0.000 0.208 225 D C 1.778 178.074 176.300 -0.006 0.000 1.065 225 D CA 1.107 55.121 54.000 0.024 0.000 0.848 225 D CB 0.434 41.239 40.800 0.008 0.000 0.949 225 D HN 0.552 nan 8.370 nan 0.000 0.509 226 K N 0.556 120.972 120.400 0.028 0.000 2.367 226 K HA 0.040 4.364 4.320 0.006 0.000 0.195 226 K C 1.738 178.316 176.600 -0.036 0.000 1.060 226 K CA 0.093 56.380 56.287 0.000 0.000 1.022 226 K CB -0.931 31.589 32.500 0.033 0.000 0.894 226 K HN 0.350 nan 8.250 nan 0.000 0.540 227 Y N -0.373 119.811 120.300 -0.193 0.000 2.200 227 Y HA -0.081 4.473 4.550 0.006 0.000 0.290 227 Y C 1.903 177.465 175.900 -0.563 0.000 1.137 227 Y CA 1.013 58.880 58.100 -0.390 0.000 1.163 227 Y CB -0.741 37.387 38.460 -0.554 0.000 0.988 227 Y HN -0.131 nan 8.280 nan 0.000 0.518 228 V N 1.361 120.638 119.914 -1.061 0.000 2.233 228 V HA -0.379 3.745 4.120 0.006 0.000 0.247 228 V C 3.061 179.012 176.094 -0.237 0.000 1.050 228 V CA 3.046 64.928 62.300 -0.697 0.000 1.010 228 V CB -1.782 29.735 31.823 -0.510 0.000 0.637 228 V HN 0.683 nan 8.190 nan 0.000 0.444 229 Q N -0.367 119.329 119.800 -0.172 0.000 2.077 229 Q HA -0.268 4.076 4.340 0.006 0.000 0.206 229 Q C 2.285 178.306 176.000 0.035 0.000 0.989 229 Q CA 2.941 58.717 55.803 -0.045 0.000 0.853 229 Q CB -1.279 27.434 28.738 -0.041 0.000 0.907 229 Q HN 0.782 nan 8.270 nan 0.000 0.418 230 A N -0.495 122.356 122.820 0.052 0.000 1.902 230 A HA -0.087 4.237 4.320 0.006 0.000 0.217 230 A C 2.055 179.826 177.584 0.311 0.000 1.181 230 A CA 1.598 53.734 52.037 0.164 0.000 0.623 230 A CB -0.756 18.360 19.000 0.194 0.000 0.818 230 A HN 0.818 nan 8.150 nan 0.000 0.443 231 W N 0.619 121.962 121.300 0.071 0.000 2.358 231 W HA -0.084 4.579 4.660 0.005 0.000 0.303 231 W C 1.971 178.522 176.519 0.053 0.000 1.208 231 W CA 0.905 58.295 57.345 0.075 0.000 1.274 231 W CB -1.200 28.324 29.460 0.106 0.000 1.138 231 W HN 0.346 nan 8.180 nan 0.000 0.515 232 N N 0.070 118.928 118.700 0.264 0.000 2.223 232 N HA -0.155 4.589 4.740 0.006 0.000 0.185 232 N C 1.872 177.470 175.510 0.147 0.000 1.016 232 N CA 2.063 55.217 53.050 0.174 0.000 0.863 232 N CB -0.833 37.713 38.487 0.098 0.000 0.983 232 N HN 0.211 nan 8.380 nan 0.000 0.429 233 S N -0.063 115.714 115.700 0.128 0.000 2.425 233 S HA 0.102 4.576 4.470 0.006 0.000 0.225 233 S C 2.056 176.709 174.600 0.087 0.000 1.024 233 S CA 0.110 58.368 58.200 0.097 0.000 0.951 233 S CB -0.327 62.919 63.200 0.077 0.000 0.796 233 S HN 0.193 nan 8.310 nan 0.000 0.498 234 I N 1.511 122.138 120.570 0.095 0.000 2.202 234 I HA -0.176 3.998 4.170 0.006 0.000 0.242 234 I C 2.774 178.907 176.117 0.028 0.000 1.091 234 I CA 1.534 62.860 61.300 0.043 0.000 1.368 234 I CB -0.408 37.605 38.000 0.022 0.000 1.058 234 I HN 0.284 nan 8.210 nan 0.000 0.410 235 M N 0.368 120.011 119.600 0.073 0.000 2.065 235 M HA -0.217 4.267 4.480 0.006 0.000 0.259 235 M C 2.611 178.989 176.300 0.131 0.000 1.069 235 M CA 2.144 57.475 55.300 0.051 0.000 1.110 235 M CB -0.619 32.108 32.600 0.211 0.000 1.328 235 M HN 0.326 nan 8.290 nan 0.000 0.405 236 A N 0.919 123.878 122.820 0.232 0.000 1.892 236 A HA -0.241 4.082 4.320 0.006 0.000 0.218 236 A C 1.780 179.466 177.584 0.171 0.000 1.188 236 A CA 2.406 54.594 52.037 0.251 0.000 0.631 236 A CB -1.412 17.681 19.000 0.154 0.000 0.822 236 A HN 0.650 nan 8.150 nan 0.000 0.447 237 N N -0.425 118.330 118.700 0.092 0.000 2.091 237 N HA -0.174 4.569 4.740 0.006 0.000 0.193 237 N C 1.579 177.116 175.510 0.045 0.000 1.021 237 N CA 1.612 54.691 53.050 0.048 0.000 0.862 237 N CB -0.285 38.209 38.487 0.012 0.000 1.018 237 N HN 0.330 nan 8.380 nan 0.000 0.429 238 V N 0.188 120.114 119.914 0.019 0.000 2.323 238 V HA -0.199 3.925 4.120 0.006 0.000 0.244 238 V C 1.584 177.774 176.094 0.160 0.000 1.041 238 V CA 1.437 63.761 62.300 0.041 0.000 1.025 238 V CB -0.805 30.957 31.823 -0.102 0.000 0.656 238 V HN 0.271 nan 8.190 nan 0.000 0.451 239 Y N 0.808 121.196 120.300 0.147 0.000 2.151 239 Y HA -0.252 4.302 4.550 0.006 0.000 0.284 239 Y C 2.609 178.584 175.900 0.126 0.000 1.166 239 Y CA 1.956 60.139 58.100 0.138 0.000 1.163 239 Y CB -0.546 37.966 38.460 0.085 0.000 0.974 239 Y HN 0.285 nan 8.280 nan 0.000 0.511 240 E N -0.096 120.247 120.200 0.239 0.000 2.072 240 E HA -0.110 4.244 4.350 0.006 0.000 0.191 240 E C 2.294 178.928 176.600 0.057 0.000 0.985 240 E CA 1.121 57.596 56.400 0.125 0.000 0.801 240 E CB -0.411 29.338 29.700 0.081 0.000 0.750 240 E HN 0.311 nan 8.360 nan 0.000 0.452 241 A N -0.771 122.056 122.820 0.011 0.000 2.076 241 A HA -0.110 4.213 4.320 0.006 0.000 0.220 241 A C 1.359 178.706 177.584 -0.397 0.000 1.160 241 A CA 1.017 52.942 52.037 -0.187 0.000 0.653 241 A CB -0.502 18.345 19.000 -0.254 0.000 0.801 241 A HN 0.336 nan 8.150 nan 0.000 0.455 242 F N -1.553 118.419 119.950 0.036 0.000 2.654 242 F HA 0.269 4.800 4.527 0.006 0.000 0.303 242 F C 0.431 176.268 175.800 0.062 0.000 1.099 242 F CA -0.133 57.895 58.000 0.047 0.000 1.270 242 F CB 0.312 39.345 39.000 0.054 0.000 1.024 242 F HN 0.137 nan 8.300 nan 0.000 0.548 243 Q N 0.594 120.481 119.800 0.146 0.000 2.453 243 Q HA -0.194 4.149 4.340 0.006 0.000 0.294 243 Q C -0.531 175.547 176.000 0.131 0.000 1.295 243 Q CA 0.499 56.365 55.803 0.105 0.000 0.853 243 Q CB -1.790 26.987 28.738 0.065 0.000 1.193 243 Q HN 0.247 nan 8.270 nan 0.000 0.461 244 I N 0.718 121.397 120.570 0.180 0.000 2.441 244 I HA 0.086 4.259 4.170 0.006 0.000 0.287 244 I C 1.045 177.193 176.117 0.053 0.000 1.049 244 I CA -0.201 61.190 61.300 0.151 0.000 1.381 244 I CB 0.834 38.998 38.000 0.272 0.000 1.409 244 I HN 0.157 nan 8.210 nan 0.000 0.523 245 K N 4.163 124.573 120.400 0.017 0.000 2.524 245 K HA -0.131 4.193 4.320 0.006 0.000 0.279 245 K C 1.065 177.614 176.600 -0.085 0.000 0.993 245 K CA 0.170 56.443 56.287 -0.024 0.000 1.030 245 K CB 0.646 33.133 32.500 -0.021 0.000 0.891 245 K HN 0.395 nan 8.250 nan 0.000 0.488 246 E N 1.864 122.015 120.200 -0.082 0.000 2.130 246 E HA -0.223 4.130 4.350 0.006 0.000 0.196 246 E C 1.571 178.085 176.600 -0.142 0.000 0.998 246 E CA 2.161 58.489 56.400 -0.119 0.000 0.806 246 E CB -0.052 29.603 29.700 -0.074 0.000 0.738 246 E HN 0.639 nan 8.360 nan 0.000 0.459 247 S N -0.680 114.959 115.700 -0.102 0.000 2.474 247 S HA -0.090 4.383 4.470 0.006 0.000 0.235 247 S C 1.245 175.777 174.600 -0.114 0.000 0.997 247 S CA 1.111 59.255 58.200 -0.094 0.000 0.949 247 S CB 0.008 63.172 63.200 -0.060 0.000 0.766 247 S HN 0.168 nan 8.310 nan 0.000 0.517 248 D N 1.150 121.469 120.400 -0.134 0.000 2.349 248 D HA 0.184 4.827 4.640 0.006 0.000 0.214 248 D C 0.404 176.557 176.300 -0.244 0.000 1.063 248 D CA 0.067 53.989 54.000 -0.130 0.000 0.847 248 D CB 0.317 41.080 40.800 -0.060 0.000 0.933 248 D HN 0.509 nan 8.370 nan 0.000 0.513 249 R N 0.786 121.032 120.500 -0.424 0.000 2.500 249 R HA 0.472 4.815 4.340 0.006 0.000 0.275 249 R C 0.391 176.465 176.300 -0.377 0.000 1.051 249 R CA -0.165 55.470 56.100 -0.775 0.000 1.088 249 R CB 1.559 31.294 30.300 -0.942 0.000 1.063 249 R HN -0.218 nan 8.270 nan 0.000 0.511 250 K N 1.043 121.307 120.400 -0.226 0.000 2.395 250 K HA 0.211 4.534 4.320 0.006 0.000 0.247 250 K C -0.926 175.635 176.600 -0.066 0.000 0.973 250 K CA -0.932 55.202 56.287 -0.255 0.000 0.828 250 K CB 1.757 33.903 32.500 -0.589 0.000 1.272 250 K HN 0.653 nan 8.250 nan 0.000 0.439 251 D N -0.158 120.151 120.400 -0.151 0.000 2.592 251 D HA 0.294 4.937 4.640 0.006 0.000 0.259 251 D C 0.675 176.951 176.300 -0.041 0.000 1.144 251 D CA -0.664 53.332 54.000 -0.005 0.000 1.080 251 D CB 0.791 41.582 40.800 -0.015 0.000 1.225 251 D HN 0.406 nan 8.370 nan 0.000 0.619 252 A N 0.015 122.840 122.820 0.008 0.000 1.877 252 A HA -0.210 4.114 4.320 0.006 0.000 0.216 252 A C 1.815 179.047 177.584 -0.587 0.000 1.186 252 A CA 1.862 53.783 52.037 -0.194 0.000 0.620 252 A CB -0.859 18.028 19.000 -0.189 0.000 0.822 252 A HN 0.691 nan 8.150 nan 0.000 0.443 253 E N 0.384 120.409 120.200 -0.292 0.000 2.110 253 E HA -0.259 4.094 4.350 0.006 0.000 0.193 253 E C 1.959 178.513 176.600 -0.076 0.000 0.988 253 E CA 1.470 57.819 56.400 -0.084 0.000 0.804 253 E CB -0.592 29.129 29.700 0.035 0.000 0.745 253 E HN 0.599 nan 8.360 nan 0.000 0.458 254 R N 0.797 121.187 120.500 -0.183 0.000 2.091 254 R HA -0.153 4.191 4.340 0.006 0.000 0.238 254 R C 1.997 178.158 176.300 -0.231 0.000 1.136 254 R CA 1.929 57.876 56.100 -0.255 0.000 0.959 254 R CB -0.769 29.279 30.300 -0.420 0.000 0.856 254 R HN 0.298 nan 8.270 nan 0.000 0.437 255 W N -0.449 120.804 121.300 -0.077 0.000 2.379 255 W HA 0.000 4.664 4.660 0.007 0.000 0.307 255 W C 1.996 178.583 176.519 0.115 0.000 1.200 255 W CA 0.675 58.009 57.345 -0.018 0.000 1.297 255 W CB -0.434 28.974 29.460 -0.087 0.000 1.140 255 W HN 0.009 nan 8.180 nan 0.000 0.507 256 F N 0.257 120.392 119.950 0.309 0.000 2.161 256 F HA -0.259 4.271 4.527 0.005 0.000 0.300 256 F C 2.534 178.420 175.800 0.144 0.000 1.089 256 F CA 0.647 58.770 58.000 0.204 0.000 1.282 256 F CB -0.905 38.183 39.000 0.147 0.000 1.010 256 F HN -0.102 nan 8.300 nan 0.000 0.485 257 A N 0.122 123.110 122.820 0.280 0.000 1.873 257 A HA -0.121 4.202 4.320 0.006 0.000 0.215 257 A C 2.310 179.982 177.584 0.146 0.000 1.186 257 A CA 1.305 53.438 52.037 0.160 0.000 0.616 257 A CB -1.160 17.889 19.000 0.082 0.000 0.823 257 A HN 0.193 nan 8.150 nan 0.000 0.442 258 L N -0.821 120.494 121.223 0.154 0.000 2.191 258 L HA -0.112 4.231 4.340 0.006 0.000 0.212 258 L C 3.086 180.085 176.870 0.214 0.000 1.103 258 L CA 1.562 56.504 54.840 0.171 0.000 0.769 258 L CB -1.806 40.372 42.059 0.198 0.000 0.908 258 L HN 0.727 nan 8.230 nan 0.000 0.438 259 A N -0.624 122.353 122.820 0.261 0.000 1.874 259 A HA -0.080 4.244 4.320 0.006 0.000 0.214 259 A C 2.644 180.330 177.584 0.171 0.000 1.189 259 A CA 1.873 54.057 52.037 0.245 0.000 0.615 259 A CB -0.703 18.476 19.000 0.298 0.000 0.830 259 A HN 0.488 nan 8.150 nan 0.000 0.443 260 K N 0.824 121.316 120.400 0.154 0.000 2.009 260 K HA -0.210 4.114 4.320 0.006 0.000 0.210 260 K C 1.889 178.540 176.600 0.086 0.000 1.049 260 K CA 2.153 58.502 56.287 0.103 0.000 0.929 260 K CB -1.145 31.410 32.500 0.090 0.000 0.714 260 K HN 0.879 nan 8.250 nan 0.000 0.440 261 E N 0.332 120.586 120.200 0.090 0.000 2.085 261 E HA -0.221 4.133 4.350 0.006 0.000 0.194 261 E C 1.484 178.126 176.600 0.071 0.000 0.994 261 E CA 1.665 58.108 56.400 0.071 0.000 0.801 261 E CB -0.269 29.472 29.700 0.067 0.000 0.743 261 E HN 0.565 nan 8.360 nan 0.000 0.453 262 N N 0.265 119.021 118.700 0.093 0.000 2.451 262 N HA 0.036 4.780 4.740 0.006 0.000 0.264 262 N C -0.483 175.074 175.510 0.077 0.000 1.167 262 N CA -0.425 52.679 53.050 0.090 0.000 0.898 262 N CB 0.178 38.740 38.487 0.124 0.000 1.176 262 N HN 0.244 nan 8.380 nan 0.000 0.507 263 R N -0.132 120.404 120.500 0.061 0.000 2.865 263 R HA 0.338 4.681 4.340 0.006 0.000 0.370 263 R C -1.069 175.244 176.300 0.021 0.000 1.168 263 R CA -0.532 55.588 56.100 0.033 0.000 1.058 263 R CB 0.038 30.361 30.300 0.038 0.000 1.419 263 R HN -0.011 nan 8.270 nan 0.000 0.580 264 L N 1.516 122.752 121.223 0.022 0.000 2.442 264 L HA 0.518 4.861 4.340 0.006 0.000 0.261 264 L C 0.030 176.906 176.870 0.011 0.000 1.000 264 L CA -1.014 53.835 54.840 0.015 0.000 0.882 264 L CB 1.161 43.232 42.059 0.022 0.000 1.207 264 L HN 0.426 nan 8.230 nan 0.000 0.443 265 A N 0.000 122.820 122.820 -0.000 0.000 2.254 265 A HA 0.000 4.323 4.320 0.006 0.000 0.244 265 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 265 A CB 0.000 19.003 19.000 0.006 0.000 0.831 265 A HN 0.000 nan 8.150 nan 0.000 0.486