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 3fok_1_B DATA FIRST_RESID 3 DATA SEQUENCE PPIISPESFE ALRRXRAAEP TXVAERFKQR RKRELLGEDG KLFIVAADHP DATA SEQUENCE ARGALAVGDN ETAXANRYEL LERXAIALSR PGVDGVLGTP DIIDDLAALG DATA SEQUENCE LLDDKIVVGS XNRGGLRGAS FEXDDRYTGY NVSSXVDRGV DFAKTLVRIN DATA SEQUENCE LSDAGTAPTL EATAHAVNEA AAAQLPIXLE PFXSNWVNGK VVNDLSTDAV DATA SEQUENCE IQSVAIAAGL GNDSSYTWXK LPVVEEXERV XESTTXPTLL LGGEGGXXPD DATA SEQUENCE ATFASWEHAL TLPGVRGLTV GRTLLYPQDG DVAAAVDTAA RLVHTDI 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.301 177.300 0.001 0.000 1.155 3 P CA 0.000 63.101 63.100 0.002 0.000 0.800 3 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 4 P HA 0.193 nan 4.420 nan 0.000 0.271 4 P C 1.167 178.456 177.300 -0.019 0.000 1.218 4 P CA -0.483 62.621 63.100 0.007 0.000 0.780 4 P CB 1.372 33.092 31.700 0.032 0.000 0.901 5 I N 1.160 121.714 120.570 -0.027 0.000 2.208 5 I HA -0.144 4.026 4.170 -0.000 0.000 0.245 5 I C 1.399 177.458 176.117 -0.096 0.000 1.097 5 I CA 1.131 62.401 61.300 -0.051 0.000 1.363 5 I CB -0.809 37.162 38.000 -0.048 0.000 1.051 5 I HN 0.322 nan 8.210 nan 0.000 0.413 6 I N 1.397 121.887 120.570 -0.134 0.000 2.331 6 I HA 0.104 4.274 4.170 -0.000 0.000 0.292 6 I C 0.740 176.715 176.117 -0.237 0.000 0.998 6 I CA -0.324 60.796 61.300 -0.300 0.000 1.267 6 I CB 1.307 38.952 38.000 -0.592 0.000 1.386 6 I HN 0.085 nan 8.210 nan 0.000 0.476 7 S N 7.078 122.652 115.700 -0.211 0.000 2.672 7 S HA 0.450 4.920 4.470 -0.000 0.000 0.276 7 S C -1.706 172.877 174.600 -0.028 0.000 1.207 7 S CA -1.213 56.936 58.200 -0.084 0.000 1.002 7 S CB 1.345 64.510 63.200 -0.057 0.000 0.998 7 S HN 0.418 nan 8.310 nan 0.000 0.542 8 P HA -0.067 nan 4.420 nan 0.000 0.217 8 P C 0.875 178.240 177.300 0.110 0.000 1.150 8 P CA 1.199 64.386 63.100 0.145 0.000 0.832 8 P CB -0.040 31.706 31.700 0.077 0.000 0.787 9 E N 0.078 120.303 120.200 0.042 0.000 2.085 9 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 9 E C 2.286 178.902 176.600 0.027 0.000 0.994 9 E CA 1.483 57.901 56.400 0.030 0.000 0.801 9 E CB -1.054 28.649 29.700 0.006 0.000 0.743 9 E HN 0.195 nan 8.360 nan 0.000 0.453 10 S N -0.183 115.500 115.700 -0.029 0.000 2.406 10 S HA -0.047 4.423 4.470 -0.000 0.000 0.228 10 S C 1.494 176.102 174.600 0.013 0.000 1.020 10 S CA 0.535 58.696 58.200 -0.065 0.000 0.965 10 S CB -0.237 62.853 63.200 -0.183 0.000 0.798 10 S HN 0.160 nan 8.310 nan 0.000 0.488 11 F N 1.870 121.862 119.950 0.070 0.000 2.186 11 F HA -0.003 4.524 4.527 -0.000 0.000 0.299 11 F C 2.428 178.294 175.800 0.111 0.000 1.090 11 F CA 0.940 59.020 58.000 0.132 0.000 1.307 11 F CB -0.679 38.434 39.000 0.188 0.000 1.019 11 F HN 0.167 nan 8.300 nan 0.000 0.489 12 E N 0.391 120.740 120.200 0.248 0.000 2.072 12 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 12 E C 2.211 178.881 176.600 0.116 0.000 0.985 12 E CA 1.274 57.761 56.400 0.146 0.000 0.801 12 E CB -0.383 29.370 29.700 0.089 0.000 0.750 12 E HN 0.193 nan 8.360 nan 0.000 0.452 13 A N 0.641 123.519 122.820 0.096 0.000 1.908 13 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 13 A C 2.183 179.815 177.584 0.080 0.000 1.181 13 A CA 1.591 53.667 52.037 0.066 0.000 0.627 13 A CB -0.861 18.161 19.000 0.038 0.000 0.818 13 A HN 0.401 nan 8.150 nan 0.000 0.445 14 L N -0.053 121.241 121.223 0.118 0.000 1.994 14 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 14 L C 2.434 179.376 176.870 0.120 0.000 1.071 14 L CA 2.099 57.016 54.840 0.127 0.000 0.745 14 L CB -0.741 41.438 42.059 0.200 0.000 0.892 14 L HN 0.357 nan 8.230 nan 0.000 0.431 15 R N -0.619 119.971 120.500 0.151 0.000 2.117 15 R HA -0.130 4.210 4.340 -0.000 0.000 0.243 15 R C 1.166 177.514 176.300 0.080 0.000 1.143 15 R CA 0.959 57.130 56.100 0.118 0.000 0.968 15 R CB -0.373 30.007 30.300 0.134 0.000 0.863 15 R HN 0.427 nan 8.270 nan 0.000 0.444 19 A N 0.837 123.678 122.820 0.035 0.000 1.855 19 A HA 0.275 4.595 4.320 -0.000 0.000 0.213 19 A C 1.889 179.488 177.584 0.025 0.000 1.195 19 A CA 1.649 53.703 52.037 0.029 0.000 0.610 19 A CB -0.247 18.772 19.000 0.031 0.000 0.837 19 A HN 0.297 nan 8.150 nan 0.000 0.444 20 A N -1.576 121.259 122.820 0.026 0.000 2.229 20 A HA 0.316 4.636 4.320 -0.000 0.000 0.211 20 A C 0.901 178.498 177.584 0.022 0.000 1.193 20 A CA 0.271 52.322 52.037 0.022 0.000 0.879 20 A CB 0.225 19.237 19.000 0.021 0.000 0.911 20 A HN 0.409 nan 8.150 nan 0.000 0.492 21 E N 0.256 120.471 120.200 0.025 0.000 4.044 21 E HA 0.110 4.460 4.350 -0.000 0.000 0.216 21 E C -1.826 174.792 176.600 0.029 0.000 1.104 21 E CA -1.290 55.125 56.400 0.025 0.000 1.383 21 E CB 0.769 30.484 29.700 0.026 0.000 1.195 21 E HN 0.384 nan 8.360 nan 0.000 0.442 22 P HA -0.201 nan 4.420 nan 0.000 0.217 22 P C 0.943 178.263 177.300 0.034 0.000 1.148 22 P CA 1.228 64.346 63.100 0.030 0.000 0.828 22 P CB -0.263 31.451 31.700 0.023 0.000 0.783 26 A N 0.197 123.096 122.820 0.131 0.000 1.933 26 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 26 A C 1.879 179.545 177.584 0.136 0.000 1.175 26 A CA 2.492 54.604 52.037 0.124 0.000 0.628 26 A CB -0.371 18.655 19.000 0.043 0.000 0.814 26 A HN 0.702 nan 8.150 nan 0.000 0.444 27 E N -0.430 119.828 120.200 0.096 0.000 2.051 27 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 27 E C 2.274 178.932 176.600 0.097 0.000 0.991 27 E CA 1.149 57.597 56.400 0.079 0.000 0.799 27 E CB -0.084 29.647 29.700 0.052 0.000 0.748 27 E HN 0.561 nan 8.360 nan 0.000 0.449 28 R N -0.720 119.837 120.500 0.096 0.000 2.152 28 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 28 R C 2.151 178.513 176.300 0.103 0.000 1.117 28 R CA 1.046 57.189 56.100 0.071 0.000 0.981 28 R CB -0.244 30.078 30.300 0.037 0.000 0.870 28 R HN 0.213 nan 8.270 nan 0.000 0.451 29 F N 1.657 121.617 119.950 0.016 0.000 2.146 29 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 29 F C 1.668 177.476 175.800 0.013 0.000 1.096 29 F CA 1.512 59.523 58.000 0.019 0.000 1.275 29 F CB 0.087 39.106 39.000 0.032 0.000 1.008 29 F HN -0.179 nan 8.300 nan 0.000 0.480 30 K N -0.590 119.986 120.400 0.293 0.000 2.296 30 K HA -0.074 4.246 4.320 -0.000 0.000 0.200 30 K C 1.703 178.368 176.600 0.109 0.000 1.048 30 K CA 0.759 57.146 56.287 0.168 0.000 0.966 30 K CB -0.158 32.394 32.500 0.087 0.000 0.754 30 K HN 0.366 nan 8.250 nan 0.000 0.466 31 Q N 0.790 120.643 119.800 0.090 0.000 2.444 31 Q HA 0.015 4.355 4.340 -0.000 0.000 0.206 31 Q C 0.219 176.241 176.000 0.037 0.000 0.948 31 Q CA -0.070 55.764 55.803 0.051 0.000 0.946 31 Q CB 0.265 29.025 28.738 0.037 0.000 1.027 31 Q HN 0.146 nan 8.270 nan 0.000 0.513 32 R N 1.656 122.186 120.500 0.050 0.000 2.585 32 R HA 0.001 4.341 4.340 -0.000 0.000 0.275 32 R C -0.505 175.806 176.300 0.019 0.000 1.018 32 R CA 0.005 56.115 56.100 0.016 0.000 1.072 32 R CB 0.522 30.828 30.300 0.010 0.000 0.953 32 R HN -0.011 nan 8.270 nan 0.000 0.419 33 R N 4.355 124.854 120.500 -0.001 0.000 2.296 33 R HA 0.075 4.415 4.340 -0.000 0.000 0.323 33 R C -0.200 176.102 176.300 0.004 0.000 1.067 33 R CA 0.094 56.196 56.100 0.002 0.000 0.946 33 R CB 0.798 31.094 30.300 -0.007 0.000 0.991 33 R HN 0.553 nan 8.270 nan 0.000 0.448 34 K N 3.006 123.414 120.400 0.013 0.000 2.090 34 K HA 0.395 4.715 4.320 -0.000 0.000 0.249 34 K C 0.312 176.918 176.600 0.010 0.000 0.995 34 K CA -0.639 55.658 56.287 0.016 0.000 0.914 34 K CB 1.258 33.773 32.500 0.024 0.000 1.057 34 K HN 0.570 nan 8.250 nan 0.000 0.462 35 R N -0.384 120.123 120.500 0.011 0.000 2.855 35 R HA 0.359 4.699 4.340 -0.000 0.000 0.266 35 R C -0.853 175.458 176.300 0.018 0.000 1.034 35 R CA -1.116 54.991 56.100 0.011 0.000 0.944 35 R CB 0.736 31.040 30.300 0.007 0.000 1.219 35 R HN 0.273 nan 8.270 nan 0.000 0.474 36 E N 0.947 121.160 120.200 0.022 0.000 2.404 36 E HA -0.023 4.327 4.350 -0.000 0.000 0.261 36 E C 0.647 177.271 176.600 0.040 0.000 1.074 36 E CA -0.084 56.334 56.400 0.030 0.000 0.917 36 E CB 1.065 30.785 29.700 0.034 0.000 0.965 36 E HN 0.566 nan 8.360 nan 0.000 0.433 37 L N 1.981 123.231 121.223 0.046 0.000 1.976 37 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 37 L C 0.701 177.632 176.870 0.101 0.000 1.071 37 L CA 1.328 56.205 54.840 0.060 0.000 0.746 37 L CB 0.082 42.166 42.059 0.041 0.000 0.890 37 L HN 0.357 nan 8.230 nan 0.000 0.432 38 L N -0.304 120.990 121.223 0.119 0.000 2.289 38 L HA 0.359 4.699 4.340 -0.000 0.000 0.285 38 L C 0.679 177.612 176.870 0.105 0.000 1.049 38 L CA -0.545 54.382 54.840 0.144 0.000 0.804 38 L CB 1.331 43.493 42.059 0.172 0.000 1.195 38 L HN 0.059 nan 8.230 nan 0.000 0.428 39 G N 1.270 110.136 108.800 0.111 0.000 2.494 39 G HA2 0.135 4.095 3.960 -0.000 0.000 0.270 39 G HA3 0.135 4.095 3.960 -0.000 0.000 0.270 39 G C 0.486 175.430 174.900 0.073 0.000 1.423 39 G CA -0.185 44.958 45.100 0.072 0.000 1.055 39 G HN 0.694 nan 8.290 nan 0.000 0.536 40 E N 0.171 120.403 120.200 0.053 0.000 2.110 40 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 40 E C 1.961 178.602 176.600 0.067 0.000 0.988 40 E CA 1.453 57.883 56.400 0.050 0.000 0.804 40 E CB 0.032 29.753 29.700 0.034 0.000 0.745 40 E HN 0.606 nan 8.360 nan 0.000 0.458 41 D N -0.948 119.512 120.400 0.099 0.000 2.340 41 D HA 0.041 4.681 4.640 -0.000 0.000 0.220 41 D C 1.194 177.564 176.300 0.116 0.000 1.039 41 D CA 0.703 54.771 54.000 0.113 0.000 0.866 41 D CB -0.130 40.768 40.800 0.164 0.000 0.913 41 D HN 0.199 nan 8.370 nan 0.000 0.523 42 G N 0.361 109.235 108.800 0.124 0.000 2.180 42 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.263 42 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.263 42 G C 0.257 175.251 174.900 0.156 0.000 0.989 42 G CA 0.739 45.915 45.100 0.127 0.000 0.692 42 G HN 0.441 nan 8.290 nan 0.000 0.526 43 K N -1.104 119.406 120.400 0.184 0.000 2.123 43 K HA 0.885 5.205 4.320 -0.000 0.000 0.248 43 K C -0.345 176.406 176.600 0.251 0.000 0.969 43 K CA -0.878 55.492 56.287 0.139 0.000 0.882 43 K CB 1.567 34.031 32.500 -0.061 0.000 1.080 43 K HN 0.177 nan 8.250 nan 0.000 0.441 44 L N 1.886 123.216 121.223 0.179 0.000 2.431 44 L HA 0.559 4.899 4.340 -0.000 0.000 0.266 44 L C -1.896 175.106 176.870 0.220 0.000 0.978 44 L CA -0.550 54.424 54.840 0.224 0.000 0.822 44 L CB 1.530 43.694 42.059 0.175 0.000 1.310 44 L HN 0.515 nan 8.230 nan 0.000 0.409 45 F N 6.278 126.277 119.950 0.083 0.000 2.553 45 F HA 0.691 5.218 4.527 -0.000 0.000 0.335 45 F C -1.368 174.442 175.800 0.016 0.000 1.148 45 F CA -1.324 56.697 58.000 0.035 0.000 0.963 45 F CB 0.939 39.998 39.000 0.099 0.000 1.217 45 F HN 0.277 nan 8.300 nan 0.000 0.441 46 I N 6.401 126.910 120.570 -0.102 0.000 2.509 46 I HA 0.431 4.601 4.170 -0.000 0.000 0.293 46 I C -0.924 175.015 176.117 -0.297 0.000 1.020 46 I CA -1.230 59.899 61.300 -0.285 0.000 1.088 46 I CB 2.238 40.118 38.000 -0.201 0.000 1.267 46 I HN 0.218 nan 8.210 nan 0.000 0.430 47 V N 5.037 124.754 119.914 -0.329 0.000 2.407 47 V HA 0.597 4.717 4.120 -0.000 0.000 0.278 47 V C 0.455 176.510 176.094 -0.065 0.000 1.037 47 V CA -0.548 61.648 62.300 -0.174 0.000 0.900 47 V CB 1.230 32.944 31.823 -0.181 0.000 0.983 47 V HN 0.810 nan 8.190 nan 0.000 0.459 48 A N 3.795 126.629 122.820 0.022 0.000 2.306 48 A HA 0.860 5.180 4.320 -0.000 0.000 0.314 48 A C 0.431 178.135 177.584 0.200 0.000 1.164 48 A CA 0.020 52.099 52.037 0.069 0.000 0.822 48 A CB 1.306 20.341 19.000 0.058 0.000 1.130 48 A HN 1.593 nan 8.150 nan 0.000 0.496 49 A N 2.187 125.105 122.820 0.163 0.000 2.958 49 A HA 0.423 4.743 4.320 -0.000 0.000 0.214 49 A C 0.003 177.700 177.584 0.188 0.000 0.902 49 A CA 0.287 52.481 52.037 0.262 0.000 1.136 49 A CB 0.000 19.098 19.000 0.163 0.000 1.250 49 A HN 0.756 nan 8.150 nan 0.000 0.497 50 D N -1.380 119.036 120.400 0.026 0.000 2.368 50 D HA 0.055 4.695 4.640 -0.000 0.000 0.218 50 D C 0.723 176.974 176.300 -0.082 0.000 1.112 50 D CA 0.141 54.115 54.000 -0.043 0.000 0.834 50 D CB -0.470 40.277 40.800 -0.088 0.000 0.953 50 D HN 0.528 nan 8.370 nan 0.000 0.505 51 H N 0.970 120.047 119.070 0.013 0.000 2.326 51 H HA 0.049 4.605 4.556 -0.000 0.000 0.301 51 H C -0.753 174.568 175.328 -0.012 0.000 1.081 51 H CA 1.263 57.309 56.048 -0.003 0.000 1.334 51 H CB -1.779 27.978 29.762 -0.008 0.000 1.385 51 H HN 0.246 nan 8.280 nan 0.000 0.504 52 P HA -0.227 nan 4.420 nan 0.000 0.215 52 P C 1.461 178.781 177.300 0.033 0.000 1.163 52 P CA 2.224 65.360 63.100 0.059 0.000 0.894 52 P CB -0.177 31.553 31.700 0.050 0.000 0.791 53 A N -0.710 122.125 122.820 0.026 0.000 2.131 53 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 53 A C 2.202 179.790 177.584 0.007 0.000 1.158 53 A CA 1.321 53.363 52.037 0.008 0.000 0.665 53 A CB -1.099 17.899 19.000 -0.003 0.000 0.795 53 A HN 0.088 nan 8.150 nan 0.000 0.460 54 R N -1.150 119.355 120.500 0.008 0.000 2.359 54 R HA 0.242 4.582 4.340 -0.000 0.000 0.231 54 R C 1.003 177.306 176.300 0.005 0.000 0.913 54 R CA 0.690 56.791 56.100 0.002 0.000 1.075 54 R CB -0.221 30.069 30.300 -0.016 0.000 1.087 54 R HN 0.660 nan 8.270 nan 0.000 0.515 55 G N -0.017 108.790 108.800 0.011 0.000 2.160 55 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.244 55 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.244 55 G C -0.160 174.736 174.900 -0.006 0.000 1.022 55 G CA 0.199 45.301 45.100 0.002 0.000 0.741 55 G HN 0.444 nan 8.290 nan 0.000 0.508 56 A N 0.296 123.121 122.820 0.009 0.000 2.508 56 A HA 0.717 5.037 4.320 -0.000 0.000 0.336 56 A C 0.904 178.479 177.584 -0.014 0.000 1.360 56 A CA -0.482 51.556 52.037 0.002 0.000 0.841 56 A CB 0.311 19.329 19.000 0.029 0.000 1.136 56 A HN 0.452 nan 8.150 nan 0.000 0.489 57 L N 0.967 122.159 121.223 -0.052 0.000 2.607 57 L HA 0.240 4.580 4.340 -0.000 0.000 0.228 57 L C 1.425 178.195 176.870 -0.167 0.000 1.123 57 L CA 0.730 55.509 54.840 -0.101 0.000 0.890 57 L CB -1.659 40.352 42.059 -0.080 0.000 1.103 57 L HN 0.686 nan 8.230 nan 0.000 0.468 58 A N -0.293 122.447 122.820 -0.134 0.000 2.332 58 A HA 0.477 4.797 4.320 -0.000 0.000 0.258 58 A C 1.055 178.528 177.584 -0.186 0.000 1.087 58 A CA 0.011 51.961 52.037 -0.145 0.000 0.802 58 A CB 1.306 20.251 19.000 -0.093 0.000 1.042 58 A HN 0.009 nan 8.150 nan 0.000 0.489 59 V N 0.004 119.817 119.914 -0.170 0.000 3.180 59 V HA 0.366 4.486 4.120 -0.000 0.000 0.246 59 V C 1.313 177.361 176.094 -0.078 0.000 1.545 59 V CA 0.738 62.951 62.300 -0.145 0.000 1.138 59 V CB 0.474 32.177 31.823 -0.201 0.000 0.978 59 V HN 1.409 nan 8.190 nan 0.000 0.437 60 G N -0.377 108.380 108.800 -0.072 0.000 4.378 60 G HA2 0.054 4.014 3.960 -0.000 0.000 0.191 60 G HA3 0.054 4.014 3.960 -0.000 0.000 0.191 60 G C -0.565 174.309 174.900 -0.042 0.000 0.748 60 G CA 0.450 45.525 45.100 -0.042 0.000 0.826 60 G HN 0.329 nan 8.290 nan 0.000 0.464 61 D N 0.858 121.222 120.400 -0.060 0.000 2.425 61 D HA 0.344 4.984 4.640 -0.000 0.000 0.240 61 D C 0.488 176.743 176.300 -0.076 0.000 1.080 61 D CA -0.545 53.421 54.000 -0.056 0.000 0.836 61 D CB 0.989 41.758 40.800 -0.052 0.000 1.125 61 D HN -0.089 nan 8.370 nan 0.000 0.525 62 N N 3.319 121.985 118.700 -0.057 0.000 2.038 62 N HA -0.172 4.568 4.740 -0.000 0.000 0.192 62 N C 1.514 176.985 175.510 -0.064 0.000 1.080 62 N CA 1.447 54.462 53.050 -0.059 0.000 0.867 62 N CB -0.271 38.191 38.487 -0.041 0.000 1.055 62 N HN 0.714 nan 8.380 nan 0.000 0.430 63 E N 0.594 120.767 120.200 -0.045 0.000 2.017 63 E HA -0.207 4.143 4.350 -0.000 0.000 0.220 63 E C 1.434 178.005 176.600 -0.048 0.000 1.032 63 E CA 1.654 58.032 56.400 -0.038 0.000 0.888 63 E CB -1.458 28.228 29.700 -0.023 0.000 0.801 63 E HN 0.479 nan 8.360 nan 0.000 0.503 64 T N 0.703 115.235 114.554 -0.038 0.000 2.575 64 T HA 0.296 4.646 4.350 -0.000 0.000 0.380 64 T C 0.713 175.358 174.700 -0.092 0.000 1.057 64 T CA 1.435 63.515 62.100 -0.034 0.000 1.062 64 T CB -0.495 68.369 68.868 -0.007 0.000 1.089 64 T HN 1.224 nan 8.240 nan 0.000 0.529 68 N N 0.302 119.035 118.700 0.054 0.000 2.439 68 N HA 0.329 5.069 4.740 -0.000 0.000 0.243 68 N C 0.844 176.390 175.510 0.060 0.000 1.088 68 N CA -0.301 52.793 53.050 0.074 0.000 0.940 68 N CB 0.721 39.266 38.487 0.098 0.000 1.180 68 N HN 0.297 nan 8.380 nan 0.000 0.505 69 R N 3.357 123.845 120.500 -0.021 0.000 2.120 69 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 69 R C 0.642 176.819 176.300 -0.204 0.000 1.123 69 R CA 1.809 57.833 56.100 -0.127 0.000 0.975 69 R CB -0.470 29.682 30.300 -0.246 0.000 0.866 69 R HN 0.681 nan 8.270 nan 0.000 0.446 70 Y N 0.520 120.727 120.300 -0.155 0.000 2.200 70 Y HA -0.092 4.458 4.550 -0.000 0.000 0.290 70 Y C 2.076 177.946 175.900 -0.050 0.000 1.137 70 Y CA 1.830 59.736 58.100 -0.322 0.000 1.163 70 Y CB -0.065 38.069 38.460 -0.545 0.000 0.988 70 Y HN 0.225 nan 8.280 nan 0.000 0.518 71 E N -0.114 120.170 120.200 0.139 0.000 2.107 71 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 71 E C 2.179 178.831 176.600 0.087 0.000 0.982 71 E CA 0.706 57.181 56.400 0.126 0.000 0.809 71 E CB -0.280 29.491 29.700 0.119 0.000 0.756 71 E HN 0.431 nan 8.360 nan 0.000 0.459 72 L N 1.074 122.360 121.223 0.105 0.000 2.012 72 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 72 L C 2.320 179.227 176.870 0.062 0.000 1.073 72 L CA 1.210 56.109 54.840 0.098 0.000 0.748 72 L CB -0.137 42.004 42.059 0.136 0.000 0.891 72 L HN 0.200 nan 8.230 nan 0.000 0.431 73 L N -0.664 120.618 121.223 0.098 0.000 2.083 73 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 73 L C 2.706 179.661 176.870 0.142 0.000 1.083 73 L CA 0.971 55.895 54.840 0.139 0.000 0.752 73 L CB -0.604 41.608 42.059 0.255 0.000 0.899 73 L HN 0.302 nan 8.230 nan 0.000 0.433 74 E N 0.638 120.953 120.200 0.193 0.000 2.031 74 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 74 E C 1.206 177.823 176.600 0.028 0.000 0.994 74 E CA 0.755 57.232 56.400 0.128 0.000 0.800 74 E CB 0.041 29.838 29.700 0.161 0.000 0.752 74 E HN 0.417 nan 8.360 nan 0.000 0.447 78 I N 1.185 121.743 120.570 -0.020 0.000 2.142 78 I HA -0.224 3.946 4.170 -0.000 0.000 0.240 78 I C 2.957 179.070 176.117 -0.007 0.000 1.078 78 I CA 1.538 62.830 61.300 -0.012 0.000 1.343 78 I CB -0.330 37.664 38.000 -0.009 0.000 1.046 78 I HN 0.432 nan 8.210 nan 0.000 0.405 79 A N 1.038 123.851 122.820 -0.012 0.000 1.892 79 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 79 A C 2.281 179.845 177.584 -0.033 0.000 1.188 79 A CA 1.601 53.634 52.037 -0.007 0.000 0.631 79 A CB -1.015 17.969 19.000 -0.027 0.000 0.822 79 A HN 0.422 nan 8.150 nan 0.000 0.447 80 L N 0.537 121.728 121.223 -0.053 0.000 2.275 80 L HA -0.144 4.196 4.340 -0.000 0.000 0.215 80 L C 2.779 179.626 176.870 -0.039 0.000 1.119 80 L CA 1.370 56.172 54.840 -0.063 0.000 0.790 80 L CB -0.386 41.633 42.059 -0.068 0.000 0.919 80 L HN 0.646 nan 8.230 nan 0.000 0.443 81 S N -1.319 114.366 115.700 -0.024 0.000 2.470 81 S HA 0.036 4.506 4.470 -0.000 0.000 0.225 81 S C 1.076 175.677 174.600 0.002 0.000 1.006 81 S CA -0.241 57.950 58.200 -0.015 0.000 0.934 81 S CB -0.031 63.159 63.200 -0.016 0.000 0.778 81 S HN 0.177 nan 8.310 nan 0.000 0.517 82 R N 3.367 123.879 120.500 0.020 0.000 2.491 82 R HA 0.374 4.714 4.340 -0.000 0.000 0.283 82 R C -2.623 173.712 176.300 0.058 0.000 1.072 82 R CA -2.505 53.624 56.100 0.048 0.000 1.048 82 R CB -0.837 29.514 30.300 0.084 0.000 0.983 82 R HN 0.332 nan 8.270 nan 0.000 0.450 83 P HA 0.032 nan 4.420 nan 0.000 0.268 83 P C 0.569 177.933 177.300 0.106 0.000 1.205 83 P CA 0.415 63.545 63.100 0.050 0.000 0.771 83 P CB 0.770 32.489 31.700 0.032 0.000 0.858 84 G N 1.557 110.413 108.800 0.094 0.000 2.259 84 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 84 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 84 G C 0.036 175.164 174.900 0.380 0.000 1.001 84 G CA 0.047 45.280 45.100 0.222 0.000 0.627 84 G HN 0.738 nan 8.290 nan 0.000 0.501 85 V N -0.440 119.598 119.914 0.208 0.000 2.389 85 V HA 0.595 4.715 4.120 -0.000 0.000 0.264 85 V C 0.881 176.946 176.094 -0.049 0.000 1.049 85 V CA 0.231 62.514 62.300 -0.028 0.000 0.932 85 V CB 1.232 32.928 31.823 -0.213 0.000 1.011 85 V HN 0.165 nan 8.190 nan 0.000 0.475 86 D N 4.125 124.518 120.400 -0.012 0.000 2.234 86 D HA 0.235 4.875 4.640 -0.000 0.000 0.205 86 D C 0.923 177.187 176.300 -0.061 0.000 0.962 86 D CA 1.676 55.674 54.000 -0.004 0.000 0.855 86 D CB 0.927 41.776 40.800 0.082 0.000 0.951 86 D HN 0.895 nan 8.370 nan 0.000 0.500 87 G N -0.448 108.272 108.800 -0.132 0.000 2.427 87 G HA2 0.388 4.348 3.960 -0.000 0.000 0.306 87 G HA3 0.388 4.348 3.960 -0.000 0.000 0.306 87 G C -2.028 172.772 174.900 -0.167 0.000 1.280 87 G CA -0.267 44.758 45.100 -0.125 0.000 0.837 87 G HN 0.067 nan 8.290 nan 0.000 0.482 88 V N -0.528 119.313 119.914 -0.123 0.000 2.925 88 V HA 0.836 4.956 4.120 -0.000 0.000 0.311 88 V C -1.603 174.441 176.094 -0.085 0.000 1.104 88 V CA -0.885 61.350 62.300 -0.108 0.000 0.954 88 V CB 1.864 33.641 31.823 -0.076 0.000 1.022 88 V HN 1.329 nan 8.190 nan 0.000 0.427 89 L N 5.892 127.070 121.223 -0.074 0.000 2.325 89 L HA 1.066 5.406 4.340 -0.000 0.000 0.281 89 L C -0.101 176.766 176.870 -0.004 0.000 1.004 89 L CA 0.759 55.562 54.840 -0.062 0.000 0.823 89 L CB 1.046 43.042 42.059 -0.105 0.000 1.236 89 L HN 0.988 nan 8.230 nan 0.000 0.415 90 G N 1.605 110.433 108.800 0.046 0.000 2.649 90 G HA2 0.470 4.430 3.960 -0.000 0.000 0.290 90 G HA3 0.470 4.430 3.960 -0.000 0.000 0.290 90 G C -1.164 173.845 174.900 0.182 0.000 1.426 90 G CA -0.079 45.075 45.100 0.091 0.000 0.794 90 G HN 0.725 nan 8.290 nan 0.000 0.483 91 T N -0.738 113.894 114.554 0.130 0.000 2.816 91 T HA 0.450 4.800 4.350 -0.000 0.000 0.282 91 T C -1.204 173.535 174.700 0.065 0.000 0.993 91 T CA -1.145 61.015 62.100 0.099 0.000 0.994 91 T CB 1.408 70.282 68.868 0.011 0.000 1.025 91 T HN 0.089 nan 8.240 nan 0.000 0.529 92 P HA -0.127 nan 4.420 nan 0.000 0.216 92 P C 1.212 178.477 177.300 -0.059 0.000 1.150 92 P CA 1.278 64.162 63.100 -0.360 0.000 0.843 92 P CB -0.024 31.274 31.700 -0.671 0.000 0.787 93 D N -0.790 119.579 120.400 -0.053 0.000 2.144 93 D HA -0.149 4.491 4.640 -0.000 0.000 0.200 93 D C 1.828 178.139 176.300 0.020 0.000 0.978 93 D CA 1.196 55.188 54.000 -0.014 0.000 0.833 93 D CB -0.991 39.793 40.800 -0.027 0.000 0.961 93 D HN 0.096 nan 8.370 nan 0.000 0.470 94 I N 1.004 121.596 120.570 0.037 0.000 2.202 94 I HA -0.178 3.992 4.170 -0.000 0.000 0.242 94 I C 2.563 178.719 176.117 0.065 0.000 1.091 94 I CA 0.578 61.907 61.300 0.049 0.000 1.368 94 I CB -0.600 37.437 38.000 0.061 0.000 1.058 94 I HN 0.021 nan 8.210 nan 0.000 0.410 95 I N 0.826 121.469 120.570 0.122 0.000 2.226 95 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 95 I C 2.232 178.407 176.117 0.097 0.000 1.100 95 I CA 1.382 62.761 61.300 0.132 0.000 1.374 95 I CB -1.430 36.760 38.000 0.316 0.000 1.057 95 I HN 0.195 nan 8.210 nan 0.000 0.413 96 D N 1.297 121.800 120.400 0.172 0.000 2.116 96 D HA -0.195 4.445 4.640 -0.000 0.000 0.193 96 D C 1.800 178.136 176.300 0.061 0.000 0.998 96 D CA 1.402 55.498 54.000 0.160 0.000 0.836 96 D CB -0.200 40.681 40.800 0.136 0.000 0.951 96 D HN 0.286 nan 8.370 nan 0.000 0.449 97 D N 0.030 120.455 120.400 0.043 0.000 2.097 97 D HA -0.090 4.550 4.640 -0.000 0.000 0.195 97 D C 2.396 178.700 176.300 0.006 0.000 0.989 97 D CA 0.395 54.415 54.000 0.034 0.000 0.827 97 D CB -0.399 40.423 40.800 0.036 0.000 0.966 97 D HN 0.219 nan 8.370 nan 0.000 0.456 98 L N 0.641 121.853 121.223 -0.017 0.000 2.042 98 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 98 L C 2.550 179.350 176.870 -0.117 0.000 1.076 98 L CA 1.234 56.038 54.840 -0.059 0.000 0.749 98 L CB -0.537 41.482 42.059 -0.067 0.000 0.893 98 L HN -0.009 nan 8.230 nan 0.000 0.432 99 A N 0.218 122.928 122.820 -0.184 0.000 1.865 99 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 99 A C 2.554 180.056 177.584 -0.135 0.000 1.191 99 A CA 2.043 53.904 52.037 -0.293 0.000 0.623 99 A CB -0.874 17.813 19.000 -0.522 0.000 0.826 99 A HN 0.416 nan 8.150 nan 0.000 0.444 100 A N -0.990 121.797 122.820 -0.054 0.000 1.908 100 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 100 A C 1.899 179.467 177.584 -0.027 0.000 1.181 100 A CA 1.751 53.781 52.037 -0.012 0.000 0.627 100 A CB -0.528 18.487 19.000 0.025 0.000 0.818 100 A HN 0.410 nan 8.150 nan 0.000 0.445 101 L N -0.885 120.314 121.223 -0.041 0.000 2.456 101 L HA 0.079 4.419 4.340 -0.000 0.000 0.224 101 L C 1.790 178.615 176.870 -0.074 0.000 1.148 101 L CA 1.292 56.094 54.840 -0.063 0.000 0.825 101 L CB -1.374 40.637 42.059 -0.080 0.000 0.937 101 L HN 0.750 nan 8.230 nan 0.000 0.450 102 G N -0.876 107.878 108.800 -0.077 0.000 2.182 102 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.248 102 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.248 102 G C 0.795 175.645 174.900 -0.083 0.000 1.042 102 G CA 0.466 45.520 45.100 -0.077 0.000 0.775 102 G HN 0.400 nan 8.290 nan 0.000 0.501 103 L N -1.076 120.089 121.223 -0.097 0.000 2.640 103 L HA 0.324 4.664 4.340 -0.000 0.000 0.230 103 L C 1.422 178.232 176.870 -0.100 0.000 1.123 103 L CA -0.185 54.602 54.840 -0.090 0.000 0.900 103 L CB 0.174 42.183 42.059 -0.083 0.000 1.146 103 L HN 0.168 nan 8.230 nan 0.000 0.484 104 L N -0.431 120.715 121.223 -0.129 0.000 2.872 104 L HA 0.254 4.594 4.340 -0.000 0.000 0.245 104 L C 0.264 177.070 176.870 -0.105 0.000 1.211 104 L CA 0.203 54.960 54.840 -0.139 0.000 1.013 104 L CB -0.458 41.463 42.059 -0.230 0.000 1.326 104 L HN 0.053 nan 8.230 nan 0.000 0.525 105 D N 1.049 121.402 120.400 -0.079 0.000 2.350 105 D HA 0.049 4.689 4.640 -0.000 0.000 0.249 105 D C 0.143 176.417 176.300 -0.042 0.000 1.119 105 D CA 0.162 54.130 54.000 -0.053 0.000 0.886 105 D CB 1.043 41.817 40.800 -0.043 0.000 1.195 105 D HN 0.153 nan 8.370 nan 0.000 0.437 106 D N 1.063 121.445 120.400 -0.029 0.000 2.837 106 D HA -0.150 4.490 4.640 -0.000 0.000 0.230 106 D C -0.215 176.068 176.300 -0.027 0.000 1.152 106 D CA 0.998 54.984 54.000 -0.022 0.000 0.736 106 D CB -0.199 40.587 40.800 -0.022 0.000 1.084 106 D HN 0.322 nan 8.370 nan 0.000 0.429 107 K N 0.148 120.528 120.400 -0.033 0.000 2.395 107 K HA 0.532 4.852 4.320 -0.000 0.000 0.247 107 K C 0.192 176.778 176.600 -0.024 0.000 0.973 107 K CA -0.897 55.367 56.287 -0.039 0.000 0.828 107 K CB 1.988 34.451 32.500 -0.062 0.000 1.272 107 K HN -0.070 nan 8.250 nan 0.000 0.439 108 I N 2.344 122.900 120.570 -0.022 0.000 2.315 108 I HA 0.207 4.377 4.170 -0.000 0.000 0.291 108 I C -0.117 175.990 176.117 -0.016 0.000 1.006 108 I CA -0.777 60.522 61.300 -0.001 0.000 1.265 108 I CB 1.217 39.226 38.000 0.015 0.000 1.387 108 I HN 0.124 nan 8.210 nan 0.000 0.475 109 V N 7.704 127.624 119.914 0.009 0.000 2.394 109 V HA 0.415 4.535 4.120 -0.000 0.000 0.282 109 V C 0.097 176.188 176.094 -0.006 0.000 1.031 109 V CA -0.658 61.643 62.300 0.003 0.000 0.881 109 V CB 2.055 33.914 31.823 0.060 0.000 0.982 109 V HN 0.411 nan 8.190 nan 0.000 0.451 110 V N 3.688 123.573 119.914 -0.048 0.000 2.448 110 V HA 0.757 4.877 4.120 -0.000 0.000 0.295 110 V C 0.606 176.642 176.094 -0.096 0.000 1.025 110 V CA -0.428 61.828 62.300 -0.073 0.000 0.859 110 V CB 1.757 33.470 31.823 -0.183 0.000 0.988 110 V HN 0.941 nan 8.190 nan 0.000 0.431 111 G N 2.033 110.732 108.800 -0.167 0.000 2.368 111 G HA2 0.504 4.464 3.960 -0.000 0.000 0.320 111 G HA3 0.504 4.464 3.960 -0.000 0.000 0.320 111 G C -0.154 174.791 174.900 0.076 0.000 1.158 111 G CA -0.220 44.780 45.100 -0.167 0.000 0.912 111 G HN 0.661 nan 8.290 nan 0.000 0.456 115 R N 1.144 121.560 120.500 -0.139 0.000 2.549 115 R HA 0.348 4.688 4.340 -0.000 0.000 0.361 115 R C 1.600 177.895 176.300 -0.009 0.000 0.969 115 R CA 0.373 56.435 56.100 -0.064 0.000 1.158 115 R CB 0.074 30.350 30.300 -0.040 0.000 1.456 115 R HN 0.831 nan 8.270 nan 0.000 0.540 116 G N 0.089 108.887 108.800 -0.002 0.000 2.442 116 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 116 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 116 G C 0.896 175.907 174.900 0.184 0.000 1.141 116 G CA 0.806 45.957 45.100 0.085 0.000 0.763 116 G HN 0.345 nan 8.290 nan 0.000 0.554 117 G N 0.758 109.624 108.800 0.110 0.000 2.924 117 G HA2 0.411 4.371 3.960 -0.000 0.000 0.273 117 G HA3 0.411 4.371 3.960 -0.000 0.000 0.273 117 G C 0.253 175.161 174.900 0.014 0.000 0.734 117 G CA -0.606 44.554 45.100 0.100 0.000 2.065 117 G HN 0.353 nan 8.290 nan 0.000 0.580 118 L N 0.650 121.890 121.223 0.028 0.000 2.514 118 L HA 0.099 4.439 4.340 -0.000 0.000 0.280 118 L C 1.511 178.311 176.870 -0.118 0.000 1.223 118 L CA -0.290 54.527 54.840 -0.038 0.000 0.864 118 L CB 0.490 42.547 42.059 -0.003 0.000 1.118 118 L HN 0.397 nan 8.230 nan 0.000 0.494 119 R N 2.031 122.483 120.500 -0.079 0.000 2.484 119 R HA 0.119 4.459 4.340 -0.000 0.000 0.293 119 R C 0.985 177.228 176.300 -0.095 0.000 1.023 119 R CA 0.969 57.017 56.100 -0.086 0.000 1.037 119 R CB 0.144 30.409 30.300 -0.058 0.000 0.951 119 R HN 0.915 nan 8.270 nan 0.000 0.418 120 G N 2.055 110.802 108.800 -0.089 0.000 2.179 120 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 120 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 120 G C 0.023 174.861 174.900 -0.104 0.000 0.977 120 G CA 0.154 45.219 45.100 -0.059 0.000 0.641 120 G HN 0.912 nan 8.290 nan 0.000 0.533 121 A N 0.411 123.086 122.820 -0.242 0.000 2.340 121 A HA 0.761 5.081 4.320 -0.000 0.000 0.268 121 A C 1.678 179.085 177.584 -0.296 0.000 1.100 121 A CA 1.079 52.799 52.037 -0.529 0.000 0.803 121 A CB 0.652 18.837 19.000 -1.359 0.000 1.043 121 A HN 1.583 nan 8.150 nan 0.000 0.488 122 S N 0.668 116.223 115.700 -0.241 0.000 2.474 122 S HA -0.114 4.356 4.470 -0.000 0.000 0.235 122 S C 0.718 175.381 174.600 0.104 0.000 0.997 122 S CA 1.448 59.623 58.200 -0.042 0.000 0.949 122 S CB -0.588 62.601 63.200 -0.019 0.000 0.766 122 S HN 1.175 nan 8.310 nan 0.000 0.517 123 F N 2.065 122.104 119.950 0.148 0.000 2.684 123 F HA 0.520 5.047 4.527 -0.000 0.000 0.298 123 F C 0.337 176.222 175.800 0.143 0.000 1.120 123 F CA -1.637 56.447 58.000 0.140 0.000 1.332 123 F CB -0.857 38.190 39.000 0.078 0.000 0.986 123 F HN 0.265 nan 8.300 nan 0.000 0.524 127 D N 1.802 122.270 120.400 0.114 0.000 2.541 127 D HA 0.098 4.738 4.640 -0.000 0.000 0.231 127 D C 0.311 176.635 176.300 0.041 0.000 1.163 127 D CA 0.050 54.087 54.000 0.062 0.000 1.077 127 D CB 0.103 40.908 40.800 0.008 0.000 1.110 127 D HN 0.335 nan 8.370 nan 0.000 0.499 128 R N 1.127 121.673 120.500 0.076 0.000 2.694 128 R HA 0.064 4.404 4.340 -0.000 0.000 0.268 128 R C 0.011 176.335 176.300 0.041 0.000 1.061 128 R CA -0.111 56.059 56.100 0.117 0.000 1.133 128 R CB 0.495 30.850 30.300 0.091 0.000 1.020 128 R HN 0.310 nan 8.270 nan 0.000 0.475 129 Y N 1.019 121.339 120.300 0.033 0.000 2.585 129 Y HA 0.016 4.566 4.550 -0.000 0.000 0.354 129 Y C 1.334 177.251 175.900 0.028 0.000 1.024 129 Y CA 0.094 58.216 58.100 0.037 0.000 1.321 129 Y CB 0.641 39.127 38.460 0.042 0.000 1.151 129 Y HN 0.685 nan 8.280 nan 0.000 0.525 130 T N -2.019 112.559 114.554 0.039 0.000 3.044 130 T HA 0.335 4.685 4.350 -0.000 0.000 0.260 130 T C 1.061 175.764 174.700 0.004 0.000 1.019 130 T CA 0.293 62.408 62.100 0.026 0.000 0.921 130 T CB 0.331 69.201 68.868 0.004 0.000 1.053 130 T HN 0.632 nan 8.240 nan 0.000 0.533 131 G N 0.216 109.022 108.800 0.010 0.000 3.434 131 G HA2 0.506 4.466 3.960 -0.000 0.000 0.197 131 G HA3 0.506 4.466 3.960 -0.000 0.000 0.197 131 G C -0.945 173.960 174.900 0.007 0.000 1.559 131 G CA -0.903 44.181 45.100 -0.027 0.000 0.852 131 G HN 0.270 nan 8.290 nan 0.000 0.682 132 Y N 1.913 122.236 120.300 0.038 0.000 2.480 132 Y HA 0.265 4.815 4.550 -0.000 0.000 0.338 132 Y C 0.717 176.662 175.900 0.075 0.000 1.220 132 Y CA 0.175 58.301 58.100 0.043 0.000 1.430 132 Y CB 0.665 39.149 38.460 0.039 0.000 1.311 132 Y HN 0.577 nan 8.280 nan 0.000 0.575 133 N N -1.302 117.554 118.700 0.260 0.000 2.380 133 N HA 0.293 5.033 4.740 -0.000 0.000 0.290 133 N C -0.049 175.532 175.510 0.118 0.000 1.236 133 N CA -0.839 52.312 53.050 0.168 0.000 0.780 133 N CB 0.756 39.309 38.487 0.110 0.000 1.438 133 N HN 0.259 nan 8.380 nan 0.000 0.491 134 V N 0.024 119.977 119.914 0.064 0.000 2.324 134 V HA -0.273 3.847 4.120 -0.000 0.000 0.250 134 V C 2.433 178.527 176.094 0.001 0.000 1.060 134 V CA 2.511 64.820 62.300 0.015 0.000 1.042 134 V CB -0.935 30.881 31.823 -0.011 0.000 0.650 134 V HN 0.882 nan 8.190 nan 0.000 0.450 135 S N 0.443 116.147 115.700 0.008 0.000 2.359 135 S HA -0.164 4.306 4.470 -0.000 0.000 0.223 135 S C 1.519 176.118 174.600 -0.001 0.000 1.039 135 S CA 1.635 59.833 58.200 -0.004 0.000 1.042 135 S CB -0.464 62.735 63.200 -0.001 0.000 0.915 135 S HN 0.843 nan 8.310 nan 0.000 0.439 139 D N 0.816 121.172 120.400 -0.073 0.000 2.117 139 D HA -0.210 4.430 4.640 -0.000 0.000 0.197 139 D C 1.950 178.177 176.300 -0.121 0.000 0.987 139 D CA 1.951 55.904 54.000 -0.078 0.000 0.829 139 D CB 0.162 40.924 40.800 -0.065 0.000 0.961 139 D HN 0.255 nan 8.370 nan 0.000 0.460 140 R N -0.945 119.437 120.500 -0.196 0.000 2.153 140 R HA 0.219 4.559 4.340 -0.000 0.000 0.218 140 R C 1.382 177.509 176.300 -0.289 0.000 1.072 140 R CA 1.144 57.006 56.100 -0.397 0.000 0.990 140 R CB 0.075 29.968 30.300 -0.679 0.000 0.889 140 R HN 0.274 nan 8.270 nan 0.000 0.452 141 G N -0.146 108.568 108.800 -0.144 0.000 2.131 141 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.201 141 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.201 141 G C 0.034 174.950 174.900 0.027 0.000 1.000 141 G CA 0.079 45.164 45.100 -0.026 0.000 0.680 141 G HN 0.464 nan 8.290 nan 0.000 0.514 142 V N -1.753 118.136 119.914 -0.041 0.000 2.843 142 V HA 0.578 4.698 4.120 -0.000 0.000 0.305 142 V C 1.056 177.130 176.094 -0.034 0.000 1.065 142 V CA 1.087 63.377 62.300 -0.016 0.000 1.116 142 V CB 1.108 32.812 31.823 -0.199 0.000 0.968 142 V HN 0.182 nan 8.190 nan 0.000 0.487 143 D N 2.090 122.491 120.400 0.001 0.000 2.346 143 D HA 0.252 4.892 4.640 -0.000 0.000 0.206 143 D C -0.328 175.953 176.300 -0.031 0.000 1.001 143 D CA 0.797 54.790 54.000 -0.012 0.000 0.871 143 D CB 0.169 40.982 40.800 0.022 0.000 0.943 143 D HN 0.493 nan 8.370 nan 0.000 0.518 144 F N 0.116 119.978 119.950 -0.147 0.000 2.619 144 F HA 0.620 5.146 4.527 -0.000 0.000 0.308 144 F C -1.300 174.403 175.800 -0.161 0.000 1.097 144 F CA -1.615 56.281 58.000 -0.173 0.000 0.953 144 F CB 1.618 40.480 39.000 -0.229 0.000 1.287 144 F HN -0.200 nan 8.300 nan 0.000 0.446 145 A N 3.360 126.353 122.820 0.288 0.000 2.340 145 A HA 0.832 5.152 4.320 -0.000 0.000 0.331 145 A C -1.358 176.326 177.584 0.166 0.000 1.140 145 A CA -0.660 51.461 52.037 0.139 0.000 0.801 145 A CB 1.570 20.629 19.000 0.097 0.000 1.234 145 A HN 0.689 nan 8.150 nan 0.000 0.469 146 K N 0.138 120.586 120.400 0.080 0.000 2.464 146 K HA 0.778 5.098 4.320 -0.000 0.000 0.253 146 K C -1.108 175.524 176.600 0.052 0.000 0.933 146 K CA -0.052 56.258 56.287 0.039 0.000 0.801 146 K CB 1.862 34.328 32.500 -0.057 0.000 1.271 146 K HN 0.468 nan 8.250 nan 0.000 0.430 147 T N 3.001 117.587 114.554 0.053 0.000 2.909 147 T HA 0.402 4.752 4.350 -0.000 0.000 0.299 147 T C -1.425 173.283 174.700 0.013 0.000 1.073 147 T CA -0.830 61.294 62.100 0.041 0.000 0.999 147 T CB 0.991 69.951 68.868 0.152 0.000 1.098 147 T HN 0.577 nan 8.240 nan 0.000 0.477 148 L N 3.127 124.336 121.223 -0.023 0.000 2.287 148 L HA 0.648 4.988 4.340 -0.000 0.000 0.287 148 L C -1.131 175.761 176.870 0.037 0.000 1.022 148 L CA -0.690 54.157 54.840 0.011 0.000 0.814 148 L CB 0.945 42.998 42.059 -0.010 0.000 1.217 148 L HN 0.449 nan 8.230 nan 0.000 0.420 149 V N 5.686 125.641 119.914 0.068 0.000 2.266 149 V HA 0.383 4.503 4.120 -0.000 0.000 0.266 149 V C 0.163 176.315 176.094 0.098 0.000 1.036 149 V CA -0.607 61.739 62.300 0.077 0.000 0.828 149 V CB 0.832 32.697 31.823 0.070 0.000 1.081 149 V HN 0.719 nan 8.190 nan 0.000 0.449 150 R N 3.487 124.044 120.500 0.096 0.000 2.265 150 R HA 0.600 4.940 4.340 -0.000 0.000 0.314 150 R C -0.637 175.696 176.300 0.055 0.000 1.053 150 R CA -0.263 55.896 56.100 0.098 0.000 0.931 150 R CB 1.407 31.724 30.300 0.028 0.000 1.024 150 R HN 0.556 nan 8.270 nan 0.000 0.457 151 I N 2.820 123.426 120.570 0.060 0.000 2.337 151 I HA 0.157 4.327 4.170 -0.000 0.000 0.285 151 I C -0.226 175.904 176.117 0.021 0.000 1.041 151 I CA -0.261 61.065 61.300 0.042 0.000 1.199 151 I CB 1.179 39.207 38.000 0.048 0.000 1.370 151 I HN 0.553 nan 8.210 nan 0.000 0.470 152 N N 6.209 124.917 118.700 0.013 0.000 2.546 152 N HA 0.324 5.064 4.740 -0.000 0.000 0.238 152 N C 1.020 176.561 175.510 0.052 0.000 0.984 152 N CA -0.483 52.570 53.050 0.005 0.000 0.935 152 N CB 0.926 39.388 38.487 -0.042 0.000 1.122 152 N HN 0.610 nan 8.380 nan 0.000 0.510 153 L N 1.802 123.055 121.223 0.049 0.000 2.189 153 L HA -0.161 4.179 4.340 -0.000 0.000 0.214 153 L C 1.968 178.883 176.870 0.075 0.000 1.097 153 L CA 1.008 55.882 54.840 0.057 0.000 0.764 153 L CB -0.369 41.718 42.059 0.046 0.000 0.900 153 L HN 0.609 nan 8.230 nan 0.000 0.436 154 S N -3.175 112.588 115.700 0.106 0.000 2.557 154 S HA 0.055 4.525 4.470 -0.000 0.000 0.223 154 S C 0.386 175.083 174.600 0.162 0.000 0.969 154 S CA -0.526 57.749 58.200 0.125 0.000 0.927 154 S CB 0.037 63.322 63.200 0.142 0.000 0.806 154 S HN 0.230 nan 8.310 nan 0.000 0.489 155 D N 1.206 121.715 120.400 0.182 0.000 2.440 155 D HA 0.581 5.221 4.640 -0.000 0.000 0.239 155 D C 0.958 177.344 176.300 0.143 0.000 1.084 155 D CA -0.217 53.914 54.000 0.217 0.000 0.843 155 D CB 1.786 42.808 40.800 0.369 0.000 1.097 155 D HN 0.124 nan 8.370 nan 0.000 0.531 156 A N 3.086 125.973 122.820 0.112 0.000 2.084 156 A HA -0.101 4.219 4.320 -0.000 0.000 0.221 156 A C 1.971 179.608 177.584 0.089 0.000 1.161 156 A CA 1.831 53.917 52.037 0.083 0.000 0.653 156 A CB -0.505 18.534 19.000 0.064 0.000 0.802 156 A HN 0.637 nan 8.150 nan 0.000 0.457 157 G N -1.280 107.592 108.800 0.120 0.000 2.470 157 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.220 157 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.220 157 G C 1.444 176.404 174.900 0.101 0.000 1.121 157 G CA 1.509 46.683 45.100 0.122 0.000 0.766 157 G HN 0.446 nan 8.290 nan 0.000 0.553 158 T N 1.508 116.118 114.554 0.093 0.000 2.788 158 T HA 0.025 4.375 4.350 -0.000 0.000 0.268 158 T C 2.820 177.554 174.700 0.058 0.000 1.044 158 T CA 1.312 63.455 62.100 0.072 0.000 1.139 158 T CB -0.312 68.594 68.868 0.063 0.000 0.867 158 T HN 0.397 nan 8.240 nan 0.000 0.454 159 A N 2.680 125.532 122.820 0.052 0.000 1.849 159 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 159 A C 0.470 178.067 177.584 0.022 0.000 1.202 159 A CA 1.701 53.758 52.037 0.034 0.000 0.629 159 A CB -1.706 17.314 19.000 0.033 0.000 0.834 159 A HN 0.423 nan 8.150 nan 0.000 0.447 160 P HA -0.100 nan 4.420 nan 0.000 0.222 160 P C 1.165 178.481 177.300 0.025 0.000 1.147 160 P CA 1.714 64.823 63.100 0.015 0.000 0.790 160 P CB -0.385 31.334 31.700 0.032 0.000 0.780 161 T N 0.390 114.981 114.554 0.062 0.000 2.857 161 T HA 0.001 4.351 4.350 -0.000 0.000 0.266 161 T C 1.963 176.710 174.700 0.079 0.000 1.048 161 T CA 0.815 62.978 62.100 0.106 0.000 1.139 161 T CB -0.628 68.304 68.868 0.106 0.000 0.874 161 T HN 0.070 nan 8.240 nan 0.000 0.455 162 L N 0.730 121.976 121.223 0.037 0.000 2.017 162 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 162 L C 2.791 179.636 176.870 -0.042 0.000 1.073 162 L CA 1.503 56.353 54.840 0.017 0.000 0.745 162 L CB -0.465 41.603 42.059 0.015 0.000 0.894 162 L HN 0.319 nan 8.230 nan 0.000 0.432 163 E N 0.329 120.470 120.200 -0.098 0.000 2.072 163 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 163 E C 2.198 178.514 176.600 -0.475 0.000 0.985 163 E CA 1.145 57.392 56.400 -0.256 0.000 0.801 163 E CB 0.014 29.572 29.700 -0.238 0.000 0.750 163 E HN 0.438 nan 8.360 nan 0.000 0.452 164 A N 0.064 122.701 122.820 -0.304 0.000 1.969 164 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 164 A C 2.334 179.684 177.584 -0.390 0.000 1.169 164 A CA 1.781 53.596 52.037 -0.370 0.000 0.635 164 A CB -0.732 18.168 19.000 -0.167 0.000 0.810 164 A HN 0.310 nan 8.150 nan 0.000 0.445 165 T N 0.183 114.673 114.554 -0.106 0.000 2.821 165 T HA 0.029 4.379 4.350 -0.000 0.000 0.267 165 T C 2.228 176.921 174.700 -0.011 0.000 1.046 165 T CA 1.361 63.481 62.100 0.034 0.000 1.139 165 T CB -0.367 68.585 68.868 0.141 0.000 0.871 165 T HN 0.578 nan 8.240 nan 0.000 0.454 166 A N 1.388 124.184 122.820 -0.039 0.000 1.902 166 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 166 A C 2.046 179.697 177.584 0.112 0.000 1.181 166 A CA 1.618 53.673 52.037 0.029 0.000 0.623 166 A CB -0.800 18.212 19.000 0.021 0.000 0.818 166 A HN 0.477 nan 8.150 nan 0.000 0.443 167 H N -0.142 118.873 119.070 -0.090 0.000 2.389 167 H HA 0.064 4.620 4.556 -0.000 0.000 0.299 167 H C 2.477 177.732 175.328 -0.122 0.000 1.081 167 H CA 1.000 56.982 56.048 -0.109 0.000 1.345 167 H CB -0.770 28.906 29.762 -0.143 0.000 1.393 167 H HN 0.500 nan 8.280 nan 0.000 0.520 168 A N 0.456 123.244 122.820 -0.052 0.000 1.902 168 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 168 A C 2.734 180.333 177.584 0.025 0.000 1.181 168 A CA 1.788 53.794 52.037 -0.053 0.000 0.623 168 A CB -0.854 18.112 19.000 -0.056 0.000 0.818 168 A HN 0.246 nan 8.150 nan 0.000 0.443 169 V N 0.792 120.735 119.914 0.049 0.000 2.427 169 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 169 V C 2.157 178.276 176.094 0.041 0.000 1.051 169 V CA 2.127 64.467 62.300 0.065 0.000 1.048 169 V CB -1.230 30.641 31.823 0.081 0.000 0.666 169 V HN 0.636 nan 8.190 nan 0.000 0.456 170 N N 0.008 118.728 118.700 0.033 0.000 2.036 170 N HA -0.243 4.496 4.740 -0.000 0.000 0.195 170 N C 1.867 177.363 175.510 -0.023 0.000 1.037 170 N CA 1.769 54.823 53.050 0.006 0.000 0.855 170 N CB -0.170 38.309 38.487 -0.013 0.000 1.033 170 N HN 0.599 nan 8.380 nan 0.000 0.423 171 E N 0.683 120.865 120.200 -0.029 0.000 2.077 171 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 171 E C 2.156 178.721 176.600 -0.059 0.000 0.989 171 E CA 0.930 57.303 56.400 -0.045 0.000 0.800 171 E CB -0.099 29.579 29.700 -0.037 0.000 0.746 171 E HN 0.383 nan 8.360 nan 0.000 0.452 172 A N 1.636 124.432 122.820 -0.039 0.000 1.877 172 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 172 A C 2.413 179.905 177.584 -0.153 0.000 1.186 172 A CA 1.797 53.795 52.037 -0.066 0.000 0.620 172 A CB -0.702 18.298 19.000 0.000 0.000 0.822 172 A HN 0.294 nan 8.150 nan 0.000 0.443 173 A N -0.121 122.641 122.820 -0.097 0.000 1.877 173 A HA 0.147 4.467 4.320 -0.000 0.000 0.216 173 A C 2.510 179.954 177.584 -0.233 0.000 1.186 173 A CA 2.178 54.127 52.037 -0.146 0.000 0.620 173 A CB -1.110 17.911 19.000 0.034 0.000 0.822 173 A HN 1.155 nan 8.150 nan 0.000 0.443 174 A N -0.575 122.165 122.820 -0.133 0.000 2.024 174 A HA 0.197 4.517 4.320 -0.000 0.000 0.220 174 A C 2.167 179.656 177.584 -0.158 0.000 1.164 174 A CA 1.900 53.867 52.037 -0.117 0.000 0.643 174 A CB -0.631 18.323 19.000 -0.077 0.000 0.806 174 A HN 1.136 nan 8.150 nan 0.000 0.451 175 A N -2.031 120.672 122.820 -0.196 0.000 2.308 175 A HA 0.337 4.657 4.320 -0.000 0.000 0.217 175 A C 0.844 178.250 177.584 -0.297 0.000 1.216 175 A CA 0.616 52.538 52.037 -0.192 0.000 0.864 175 A CB -0.308 18.607 19.000 -0.143 0.000 0.902 175 A HN 0.525 nan 8.150 nan 0.000 0.499 176 Q N -1.925 117.551 119.800 -0.540 0.000 2.475 176 Q HA -0.206 4.134 4.340 -0.000 0.000 0.280 176 Q C -0.557 175.038 176.000 -0.676 0.000 1.234 176 Q CA 0.642 55.851 55.803 -0.990 0.000 0.873 176 Q CB -1.713 26.755 28.738 -0.449 0.000 1.256 176 Q HN 0.552 nan 8.270 nan 0.000 0.475 177 L N 0.318 121.243 121.223 -0.497 0.000 2.280 177 L HA 0.493 4.833 4.340 -0.000 0.000 0.287 177 L C -2.389 174.385 176.870 -0.161 0.000 1.023 177 L CA -1.845 52.847 54.840 -0.247 0.000 0.819 177 L CB 1.112 43.069 42.059 -0.170 0.000 1.212 177 L HN -0.236 nan 8.230 nan 0.000 0.420 178 P HA 0.145 nan 4.420 nan 0.000 0.264 178 P C -0.633 176.536 177.300 -0.218 0.000 1.183 178 P CA 0.472 63.389 63.100 -0.304 0.000 0.763 178 P CB 0.627 31.619 31.700 -1.181 0.000 0.807 182 E N 5.536 125.723 120.200 -0.021 0.000 2.070 182 E HA 0.383 4.733 4.350 -0.000 0.000 0.261 182 E C -2.495 174.022 176.600 -0.137 0.000 0.926 182 E CA -1.610 54.728 56.400 -0.104 0.000 0.760 182 E CB 1.391 31.060 29.700 -0.052 0.000 1.133 182 E HN 0.208 nan 8.360 nan 0.000 0.420 183 P HA 0.401 nan 4.420 nan 0.000 0.282 183 P C -0.921 176.145 177.300 -0.390 0.000 1.259 183 P CA -0.361 62.632 63.100 -0.179 0.000 0.826 183 P CB 1.207 32.837 31.700 -0.115 0.000 1.064 187 N N -0.527 118.068 118.700 -0.175 0.000 2.357 187 N HA 0.574 5.314 4.740 -0.000 0.000 0.284 187 N C -1.884 173.519 175.510 -0.178 0.000 1.236 187 N CA -0.669 52.311 53.050 -0.117 0.000 0.774 187 N CB 0.992 39.468 38.487 -0.019 0.000 1.534 187 N HN 0.595 nan 8.380 nan 0.000 0.478 188 W N 1.011 122.303 121.300 -0.014 0.000 2.335 188 W HA 0.538 5.198 4.660 -0.000 0.000 0.306 188 W C -0.724 175.785 176.519 -0.018 0.000 1.216 188 W CA -0.470 56.863 57.345 -0.020 0.000 1.237 188 W CB 0.846 30.297 29.460 -0.015 0.000 1.243 188 W HN 0.012 nan 8.180 nan 0.000 0.493 189 V N 5.614 125.652 119.914 0.207 0.000 2.447 189 V HA 0.192 4.312 4.120 -0.000 0.000 0.292 189 V C -0.284 175.878 176.094 0.113 0.000 1.021 189 V CA -1.303 61.068 62.300 0.118 0.000 0.850 189 V CB 1.219 33.071 31.823 0.048 0.000 1.005 189 V HN 0.725 nan 8.190 nan 0.000 0.426 190 N N 3.743 122.500 118.700 0.096 0.000 2.758 190 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 190 N C 1.154 176.718 175.510 0.089 0.000 1.076 190 N CA 1.380 54.471 53.050 0.067 0.000 0.696 190 N CB -1.127 37.386 38.487 0.043 0.000 0.979 190 N HN 1.608 nan 8.380 nan 0.000 0.550 191 G N -1.263 107.617 108.800 0.133 0.000 2.168 191 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.263 191 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.263 191 G C -0.016 175.082 174.900 0.330 0.000 0.977 191 G CA 1.167 46.354 45.100 0.144 0.000 0.659 191 G HN 0.596 nan 8.290 nan 0.000 0.533 192 K N -0.682 119.921 120.400 0.338 0.000 2.385 192 K HA 0.647 4.967 4.320 -0.000 0.000 0.248 192 K C -0.361 176.246 176.600 0.012 0.000 0.955 192 K CA -1.044 55.368 56.287 0.208 0.000 0.816 192 K CB 2.921 35.459 32.500 0.062 0.000 1.250 192 K HN 0.000 nan 8.250 nan 0.000 0.434 193 V N 2.608 122.346 119.914 -0.294 0.000 2.432 193 V HA 0.192 4.312 4.120 -0.000 0.000 0.271 193 V C -0.244 175.664 176.094 -0.309 0.000 1.046 193 V CA -0.597 61.380 62.300 -0.539 0.000 0.945 193 V CB 0.947 32.352 31.823 -0.697 0.000 0.992 193 V HN 0.553 nan 8.190 nan 0.000 0.471 194 V N 2.776 122.533 119.914 -0.261 0.000 2.487 194 V HA 0.642 4.762 4.120 -0.000 0.000 0.298 194 V C -0.230 175.736 176.094 -0.212 0.000 1.028 194 V CA -1.052 61.130 62.300 -0.197 0.000 0.860 194 V CB 1.776 33.530 31.823 -0.114 0.000 0.991 194 V HN 0.698 nan 8.190 nan 0.000 0.427 195 N N 3.070 121.609 118.700 -0.269 0.000 2.520 195 N HA 0.180 4.920 4.740 -0.000 0.000 0.273 195 N C -0.467 174.974 175.510 -0.115 0.000 1.155 195 N CA -0.005 52.877 53.050 -0.281 0.000 0.967 195 N CB 1.154 39.238 38.487 -0.671 0.000 1.092 195 N HN 0.894 nan 8.380 nan 0.000 0.457 196 D N 2.491 122.878 120.400 -0.021 0.000 2.365 196 D HA 0.090 4.730 4.640 -0.000 0.000 0.237 196 D C 0.503 176.851 176.300 0.081 0.000 1.190 196 D CA -0.215 53.799 54.000 0.023 0.000 0.867 196 D CB 0.423 41.241 40.800 0.030 0.000 1.050 196 D HN 0.415 nan 8.370 nan 0.000 0.491 197 L N 2.812 124.076 121.223 0.067 0.000 2.653 197 L HA 0.049 4.389 4.340 -0.000 0.000 0.232 197 L C 1.091 178.005 176.870 0.073 0.000 1.169 197 L CA -0.231 54.670 54.840 0.101 0.000 0.951 197 L CB -0.386 41.727 42.059 0.092 0.000 1.181 197 L HN 0.277 nan 8.230 nan 0.000 0.460 198 S N -1.978 113.755 115.700 0.055 0.000 2.576 198 S HA 0.072 4.542 4.470 -0.000 0.000 0.276 198 S C 1.352 175.978 174.600 0.043 0.000 1.339 198 S CA -0.372 57.853 58.200 0.042 0.000 1.039 198 S CB 1.331 64.551 63.200 0.032 0.000 0.902 198 S HN 0.175 nan 8.310 nan 0.000 0.516 199 T N 1.938 116.514 114.554 0.036 0.000 2.653 199 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 199 T C 1.160 175.875 174.700 0.026 0.000 1.035 199 T CA 2.014 64.133 62.100 0.032 0.000 1.154 199 T CB -0.643 68.242 68.868 0.028 0.000 0.862 199 T HN 0.722 nan 8.240 nan 0.000 0.441 200 D N 0.976 121.390 120.400 0.024 0.000 2.178 200 D HA 0.015 4.655 4.640 -0.000 0.000 0.202 200 D C 2.350 178.664 176.300 0.023 0.000 0.974 200 D CA 1.095 55.107 54.000 0.020 0.000 0.841 200 D CB -0.287 40.524 40.800 0.019 0.000 0.953 200 D HN 0.442 nan 8.370 nan 0.000 0.478 201 A N 0.707 123.546 122.820 0.032 0.000 1.898 201 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 201 A C 2.547 180.155 177.584 0.039 0.000 1.181 201 A CA 0.925 52.986 52.037 0.040 0.000 0.620 201 A CB -0.670 18.361 19.000 0.053 0.000 0.819 201 A HN 0.121 nan 8.150 nan 0.000 0.442 202 V N 0.358 120.294 119.914 0.037 0.000 2.343 202 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 202 V C 2.420 178.508 176.094 -0.010 0.000 1.051 202 V CA 2.058 64.364 62.300 0.010 0.000 1.036 202 V CB -0.718 31.108 31.823 0.006 0.000 0.654 202 V HN 0.567 nan 8.190 nan 0.000 0.451 203 I N -0.371 120.199 120.570 0.000 0.000 2.226 203 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 203 I C 2.677 178.793 176.117 -0.002 0.000 1.100 203 I CA 1.888 63.186 61.300 -0.004 0.000 1.374 203 I CB -0.372 37.629 38.000 0.002 0.000 1.057 203 I HN 0.388 nan 8.210 nan 0.000 0.413 204 Q N 0.665 120.469 119.800 0.007 0.000 2.124 204 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 204 Q C 2.341 178.346 176.000 0.008 0.000 0.977 204 Q CA 2.189 57.998 55.803 0.010 0.000 0.850 204 Q CB 0.023 28.771 28.738 0.017 0.000 0.901 204 Q HN 0.602 nan 8.270 nan 0.000 0.429 205 S N -1.029 114.674 115.700 0.006 0.000 2.402 205 S HA -0.090 4.380 4.470 -0.000 0.000 0.229 205 S C 1.921 176.512 174.600 -0.016 0.000 1.021 205 S CA 1.158 59.358 58.200 -0.000 0.000 0.974 205 S CB -0.470 62.727 63.200 -0.006 0.000 0.800 205 S HN 0.232 nan 8.310 nan 0.000 0.484 206 V N 2.553 122.452 119.914 -0.027 0.000 2.358 206 V HA -0.050 4.070 4.120 -0.000 0.000 0.246 206 V C 3.171 179.258 176.094 -0.012 0.000 1.047 206 V CA 1.557 63.840 62.300 -0.028 0.000 1.035 206 V CB -1.497 30.305 31.823 -0.035 0.000 0.658 206 V HN 0.661 nan 8.190 nan 0.000 0.452 207 A N -0.196 122.619 122.820 -0.007 0.000 1.978 207 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 207 A C 2.174 179.761 177.584 0.005 0.000 1.170 207 A CA 1.891 53.927 52.037 -0.002 0.000 0.636 207 A CB -0.487 18.513 19.000 0.001 0.000 0.810 207 A HN 0.531 nan 8.150 nan 0.000 0.448 208 I N -0.737 119.838 120.570 0.008 0.000 2.235 208 I HA -0.171 3.999 4.170 -0.000 0.000 0.241 208 I C 2.988 179.116 176.117 0.018 0.000 1.085 208 I CA 0.885 62.194 61.300 0.014 0.000 1.378 208 I CB -0.400 37.611 38.000 0.018 0.000 1.076 208 I HN 0.327 nan 8.210 nan 0.000 0.415 209 A N 0.955 123.785 122.820 0.015 0.000 1.908 209 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 209 A C 2.529 180.130 177.584 0.029 0.000 1.181 209 A CA 1.966 54.017 52.037 0.024 0.000 0.627 209 A CB -0.944 18.064 19.000 0.013 0.000 0.818 209 A HN 0.436 nan 8.150 nan 0.000 0.445 210 A N -0.683 122.148 122.820 0.018 0.000 1.978 210 A HA 0.069 4.389 4.320 -0.000 0.000 0.220 210 A C 2.202 179.800 177.584 0.023 0.000 1.170 210 A CA 1.855 53.903 52.037 0.019 0.000 0.636 210 A CB -1.142 17.860 19.000 0.003 0.000 0.810 210 A HN 0.858 nan 8.150 nan 0.000 0.448 211 G N -1.111 107.702 108.800 0.022 0.000 2.920 211 G HA2 0.347 4.307 3.960 -0.000 0.000 0.208 211 G HA3 0.347 4.307 3.960 -0.000 0.000 0.208 211 G C 0.413 175.331 174.900 0.030 0.000 1.159 211 G CA -0.294 44.820 45.100 0.023 0.000 0.784 211 G HN 0.398 nan 8.290 nan 0.000 0.535 212 L N 1.069 122.314 121.223 0.037 0.000 2.290 212 L HA 0.588 4.928 4.340 -0.000 0.000 0.284 212 L C 0.829 177.731 176.870 0.053 0.000 1.078 212 L CA 0.258 55.124 54.840 0.043 0.000 0.815 212 L CB 0.903 42.990 42.059 0.046 0.000 1.162 212 L HN 0.263 nan 8.230 nan 0.000 0.435 213 G N 2.591 111.424 108.800 0.055 0.000 2.515 213 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.686 213 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.686 213 G C -0.187 174.744 174.900 0.052 0.000 1.274 213 G CA -0.133 45.004 45.100 0.062 0.000 0.874 213 G HN 0.924 nan 8.290 nan 0.000 0.631 214 N N -0.582 118.146 118.700 0.047 0.000 2.270 214 N HA 0.285 5.025 4.740 -0.000 0.000 0.198 214 N C -0.181 175.351 175.510 0.036 0.000 1.117 214 N CA 0.215 53.285 53.050 0.035 0.000 0.845 214 N CB 0.816 39.316 38.487 0.023 0.000 0.980 214 N HN 0.560 nan 8.380 nan 0.000 0.486 215 D N 0.055 120.485 120.400 0.049 0.000 2.419 215 D HA 0.077 4.717 4.640 -0.000 0.000 0.219 215 D C -1.495 174.856 176.300 0.085 0.000 1.349 215 D CA -0.339 53.699 54.000 0.063 0.000 0.964 215 D CB 1.629 42.471 40.800 0.070 0.000 1.463 215 D HN -0.090 nan 8.370 nan 0.000 0.573 216 S N 1.588 117.330 115.700 0.070 0.000 2.460 216 S HA 0.167 4.637 4.470 -0.000 0.000 0.211 216 S C 1.050 175.683 174.600 0.055 0.000 1.312 216 S CA -0.101 58.143 58.200 0.073 0.000 1.256 216 S CB -0.092 63.136 63.200 0.048 0.000 1.086 216 S HN 0.455 nan 8.310 nan 0.000 0.507 217 S N -0.146 115.607 115.700 0.089 0.000 2.539 217 S HA 0.241 4.711 4.470 -0.000 0.000 0.221 217 S C 0.472 174.988 174.600 -0.141 0.000 0.987 217 S CA -0.135 58.056 58.200 -0.015 0.000 0.929 217 S CB -0.145 63.054 63.200 -0.002 0.000 0.832 217 S HN 0.549 nan 8.310 nan 0.000 0.492 218 Y N 2.580 122.914 120.300 0.056 0.000 2.641 218 Y HA 0.340 4.890 4.550 -0.000 0.000 0.248 218 Y C 0.866 176.890 175.900 0.207 0.000 1.170 218 Y CA -0.456 57.705 58.100 0.102 0.000 1.201 218 Y CB 0.819 39.305 38.460 0.043 0.000 1.232 218 Y HN 0.385 nan 8.280 nan 0.000 0.537 219 T N -2.101 112.615 114.554 0.270 0.000 2.799 219 T HA 0.407 4.757 4.350 -0.000 0.000 0.286 219 T C -0.491 174.411 174.700 0.337 0.000 0.973 219 T CA -0.318 61.969 62.100 0.312 0.000 1.035 219 T CB 0.987 69.968 68.868 0.189 0.000 0.932 219 T HN 0.133 nan 8.240 nan 0.000 0.469 223 L N 4.124 125.270 121.223 -0.129 0.000 2.322 223 L HA 0.708 5.048 4.340 -0.000 0.000 0.269 223 L C -2.168 174.625 176.870 -0.128 0.000 1.012 223 L CA -2.294 52.441 54.840 -0.176 0.000 0.815 223 L CB 1.778 43.763 42.059 -0.124 0.000 1.295 223 L HN 0.458 nan 8.230 nan 0.000 0.438 224 P HA 0.159 nan 4.420 nan 0.000 0.288 224 P C -0.748 176.576 177.300 0.041 0.000 1.267 224 P CA -0.413 62.702 63.100 0.024 0.000 0.815 224 P CB 1.777 33.567 31.700 0.151 0.000 0.989 225 V N 4.219 124.182 119.914 0.081 0.000 2.421 225 V HA 0.079 4.199 4.120 -0.000 0.000 0.271 225 V C 0.918 177.086 176.094 0.123 0.000 1.031 225 V CA 0.409 62.779 62.300 0.118 0.000 1.032 225 V CB 0.399 32.359 31.823 0.229 0.000 1.009 225 V HN 0.323 nan 8.190 nan 0.000 0.477 226 V N 3.446 123.417 119.914 0.095 0.000 3.158 226 V HA 0.439 4.559 4.120 -0.000 0.000 0.315 226 V C 0.049 176.190 176.094 0.078 0.000 1.148 226 V CA -1.077 61.274 62.300 0.084 0.000 1.042 226 V CB 2.294 34.160 31.823 0.072 0.000 1.101 226 V HN 0.816 nan 8.190 nan 0.000 0.448 227 E N 1.023 121.260 120.200 0.061 0.000 2.442 227 E HA 0.189 4.538 4.350 -0.000 0.000 0.262 227 E C 0.106 176.736 176.600 0.052 0.000 1.004 227 E CA 0.894 57.324 56.400 0.050 0.000 0.928 227 E CB 0.026 29.748 29.700 0.036 0.000 0.937 227 E HN 0.585 nan 8.360 nan 0.000 0.446 231 R N 0.583 121.098 120.500 0.024 0.000 2.175 231 R HA 0.232 4.572 4.340 -0.000 0.000 0.202 231 R C 0.772 177.076 176.300 0.007 0.000 1.018 231 R CA 0.516 56.626 56.100 0.015 0.000 1.029 231 R CB 0.585 30.897 30.300 0.021 0.000 0.959 231 R HN -0.056 nan 8.270 nan 0.000 0.480 235 S N 0.494 116.180 115.700 -0.023 0.000 2.425 235 S HA 0.013 4.483 4.470 -0.000 0.000 0.225 235 S C 0.958 175.541 174.600 -0.029 0.000 1.024 235 S CA 1.360 59.547 58.200 -0.022 0.000 0.951 235 S CB 0.328 63.514 63.200 -0.022 0.000 0.796 235 S HN 0.446 nan 8.310 nan 0.000 0.498 236 T N -0.361 114.170 114.554 -0.039 0.000 2.841 236 T HA 0.622 4.972 4.350 -0.000 0.000 0.296 236 T C -0.348 174.314 174.700 -0.063 0.000 1.166 236 T CA -0.859 61.212 62.100 -0.048 0.000 1.007 236 T CB 1.764 70.600 68.868 -0.053 0.000 1.253 236 T HN 0.147 nan 8.240 nan 0.000 0.511 240 T N 2.043 116.516 114.554 -0.134 0.000 2.863 240 T HA 0.712 5.062 4.350 -0.000 0.000 0.285 240 T C -0.186 174.576 174.700 0.104 0.000 1.009 240 T CA -0.610 61.505 62.100 0.025 0.000 0.989 240 T CB 1.444 70.290 68.868 -0.036 0.000 1.004 240 T HN 0.275 nan 8.240 nan 0.000 0.455 241 L N 2.765 124.054 121.223 0.109 0.000 2.365 241 L HA 0.598 4.938 4.340 -0.000 0.000 0.273 241 L C -0.690 176.148 176.870 -0.054 0.000 1.000 241 L CA -1.052 53.816 54.840 0.046 0.000 0.819 241 L CB 1.695 43.781 42.059 0.045 0.000 1.284 241 L HN 0.371 nan 8.230 nan 0.000 0.418 242 L N 3.624 124.772 121.223 -0.124 0.000 2.357 242 L HA 0.536 4.876 4.340 -0.000 0.000 0.273 242 L C -0.500 176.209 176.870 -0.269 0.000 1.080 242 L CA -0.862 53.855 54.840 -0.205 0.000 0.803 242 L CB 1.388 43.274 42.059 -0.288 0.000 1.174 242 L HN 0.391 nan 8.230 nan 0.000 0.443 243 L N -0.120 120.970 121.223 -0.222 0.000 2.333 243 L HA 0.918 5.258 4.340 -0.000 0.000 0.269 243 L C 0.062 176.839 176.870 -0.155 0.000 1.010 243 L CA -0.355 54.385 54.840 -0.166 0.000 0.818 243 L CB 1.605 43.642 42.059 -0.037 0.000 1.306 243 L HN 0.491 nan 8.230 nan 0.000 0.430 244 G N 0.665 109.423 108.800 -0.070 0.000 2.955 244 G HA2 0.534 4.494 3.960 -0.000 0.000 0.336 244 G HA3 0.534 4.494 3.960 -0.000 0.000 0.336 244 G C 0.314 175.338 174.900 0.205 0.000 1.264 244 G CA -0.032 45.188 45.100 0.200 0.000 1.096 244 G HN 1.060 nan 8.290 nan 0.000 0.486 245 G N 2.234 111.143 108.800 0.181 0.000 2.355 245 G HA2 0.050 4.010 3.960 -0.000 0.000 0.175 245 G HA3 0.050 4.010 3.960 -0.000 0.000 0.175 245 G C 1.492 176.451 174.900 0.099 0.000 1.624 245 G CA 0.884 46.067 45.100 0.138 0.000 1.021 245 G HN 0.584 nan 8.290 nan 0.000 0.465 246 E N 0.135 120.369 120.200 0.056 0.000 2.082 246 E HA -0.125 4.225 4.350 -0.000 0.000 0.215 246 E C 1.689 178.302 176.600 0.020 0.000 1.048 246 E CA 2.706 59.119 56.400 0.021 0.000 0.869 246 E CB -1.014 28.688 29.700 0.004 0.000 0.773 246 E HN 1.401 nan 8.360 nan 0.000 0.466 247 G N 0.272 109.084 108.800 0.021 0.000 3.826 247 G HA2 0.184 4.144 3.960 -0.000 0.000 0.194 247 G HA3 0.184 4.144 3.960 -0.000 0.000 0.194 247 G C 0.712 175.587 174.900 -0.043 0.000 2.087 247 G CA 0.699 45.795 45.100 -0.006 0.000 1.230 247 G HN 1.240 nan 8.290 nan 0.000 0.393 252 D N 0.324 120.736 120.400 0.021 0.000 2.144 252 D HA -0.012 4.628 4.640 -0.000 0.000 0.200 252 D C 1.729 178.027 176.300 -0.003 0.000 0.978 252 D CA 1.581 55.627 54.000 0.076 0.000 0.833 252 D CB -0.140 40.680 40.800 0.034 0.000 0.961 252 D HN 0.282 nan 8.370 nan 0.000 0.470 253 A N 0.740 123.524 122.820 -0.060 0.000 1.933 253 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 253 A C 2.380 179.863 177.584 -0.169 0.000 1.175 253 A CA 1.914 53.902 52.037 -0.082 0.000 0.628 253 A CB -0.842 18.116 19.000 -0.069 0.000 0.814 253 A HN 0.169 nan 8.150 nan 0.000 0.444 254 T N -0.455 113.914 114.554 -0.308 0.000 2.674 254 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 254 T C 1.519 175.652 174.700 -0.945 0.000 1.039 254 T CA 1.688 63.423 62.100 -0.608 0.000 1.150 254 T CB -0.462 67.933 68.868 -0.788 0.000 0.864 254 T HN 0.394 nan 8.240 nan 0.000 0.427 255 F N 1.694 121.217 119.950 -0.712 0.000 2.202 255 F HA 0.003 4.530 4.527 -0.000 0.000 0.301 255 F C 2.601 178.250 175.800 -0.251 0.000 1.082 255 F CA 0.612 58.261 58.000 -0.585 0.000 1.313 255 F CB -0.904 37.899 39.000 -0.327 0.000 1.024 255 F HN 0.142 nan 8.300 nan 0.000 0.495 256 A N -0.186 122.630 122.820 -0.006 0.000 1.898 256 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 256 A C 2.377 180.011 177.584 0.082 0.000 1.181 256 A CA 1.925 53.987 52.037 0.042 0.000 0.620 256 A CB -1.156 17.852 19.000 0.014 0.000 0.819 256 A HN 0.400 nan 8.150 nan 0.000 0.442 257 S N -1.449 114.272 115.700 0.035 0.000 2.383 257 S HA -0.184 4.286 4.470 -0.000 0.000 0.227 257 S C 1.744 176.532 174.600 0.315 0.000 1.026 257 S CA 1.177 59.468 58.200 0.151 0.000 0.981 257 S CB -0.647 62.620 63.200 0.112 0.000 0.818 257 S HN 0.655 nan 8.310 nan 0.000 0.472 258 W N 2.182 123.520 121.300 0.064 0.000 2.379 258 W HA 0.174 4.834 4.660 -0.000 0.000 0.307 258 W C 2.600 179.144 176.519 0.041 0.000 1.200 258 W CA 0.269 57.639 57.345 0.043 0.000 1.297 258 W CB -1.309 28.175 29.460 0.040 0.000 1.140 258 W HN 0.518 nan 8.180 nan 0.000 0.507 259 E N -0.543 119.841 120.200 0.306 0.000 2.097 259 E HA -0.330 4.020 4.350 -0.000 0.000 0.196 259 E C 2.116 178.802 176.600 0.144 0.000 1.000 259 E CA 2.018 58.526 56.400 0.181 0.000 0.804 259 E CB -0.295 29.490 29.700 0.142 0.000 0.740 259 E HN 0.319 nan 8.360 nan 0.000 0.454 260 H N -0.166 118.960 119.070 0.094 0.000 2.299 260 H HA 0.033 4.589 4.556 -0.000 0.000 0.302 260 H C 1.783 177.147 175.328 0.059 0.000 1.078 260 H CA 2.228 58.314 56.048 0.063 0.000 1.323 260 H CB -0.487 29.308 29.762 0.056 0.000 1.381 260 H HN 0.204 nan 8.280 nan 0.000 0.498 261 A N 0.626 123.377 122.820 -0.114 0.000 1.978 261 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 261 A C 2.260 179.763 177.584 -0.135 0.000 1.170 261 A CA 1.516 53.455 52.037 -0.163 0.000 0.636 261 A CB -0.879 18.132 19.000 0.019 0.000 0.810 261 A HN 0.447 nan 8.150 nan 0.000 0.448 262 L N 0.510 121.698 121.223 -0.057 0.000 2.349 262 L HA -0.111 4.229 4.340 -0.000 0.000 0.220 262 L C 2.633 179.459 176.870 -0.073 0.000 1.130 262 L CA 2.306 57.116 54.840 -0.050 0.000 0.791 262 L CB -0.871 41.184 42.059 -0.008 0.000 0.918 262 L HN 0.682 nan 8.230 nan 0.000 0.444 263 T N -4.755 109.731 114.554 -0.114 0.000 3.065 263 T HA 0.105 4.455 4.350 -0.000 0.000 0.252 263 T C 0.805 175.438 174.700 -0.112 0.000 1.099 263 T CA -0.410 61.631 62.100 -0.098 0.000 1.063 263 T CB -0.108 68.709 68.868 -0.086 0.000 0.948 263 T HN -0.106 nan 8.240 nan 0.000 0.506 264 L N 2.587 123.719 121.223 -0.153 0.000 2.467 264 L HA 0.372 4.712 4.340 -0.000 0.000 0.270 264 L C -2.189 174.632 176.870 -0.081 0.000 1.205 264 L CA -2.258 52.509 54.840 -0.121 0.000 0.828 264 L CB -0.329 41.650 42.059 -0.133 0.000 1.101 264 L HN 0.040 nan 8.230 nan 0.000 0.479 265 P HA 0.214 nan 4.420 nan 0.000 0.263 265 P C 0.724 177.981 177.300 -0.073 0.000 1.195 265 P CA 0.928 63.992 63.100 -0.061 0.000 0.762 265 P CB 0.541 32.211 31.700 -0.051 0.000 0.799 266 G N 1.675 110.426 108.800 -0.082 0.000 2.241 266 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 266 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 266 G C 0.159 174.995 174.900 -0.107 0.000 0.998 266 G CA -0.097 44.937 45.100 -0.109 0.000 0.621 266 G HN 0.537 nan 8.290 nan 0.000 0.519 267 V N 2.230 122.097 119.914 -0.077 0.000 2.521 267 V HA 0.341 4.461 4.120 -0.000 0.000 0.286 267 V C 1.474 177.548 176.094 -0.033 0.000 1.034 267 V CA 0.300 62.566 62.300 -0.057 0.000 1.045 267 V CB 1.332 33.118 31.823 -0.061 0.000 0.974 267 V HN 0.344 nan 8.190 nan 0.000 0.480 268 R N 2.974 123.483 120.500 0.015 0.000 2.437 268 R HA 0.409 4.749 4.340 -0.000 0.000 0.257 268 R C 0.695 177.050 176.300 0.092 0.000 0.927 268 R CA 0.665 56.813 56.100 0.081 0.000 1.078 268 R CB 1.112 31.528 30.300 0.193 0.000 1.161 268 R HN 0.964 nan 8.270 nan 0.000 0.529 269 G N 0.242 109.064 108.800 0.037 0.000 2.373 269 G HA2 0.114 4.074 3.960 -0.000 0.000 0.250 269 G HA3 0.114 4.074 3.960 -0.000 0.000 0.250 269 G C -2.163 172.712 174.900 -0.042 0.000 1.304 269 G CA -0.827 44.270 45.100 -0.006 0.000 0.948 269 G HN -0.036 nan 8.290 nan 0.000 0.474 270 L N 0.023 121.238 121.223 -0.012 0.000 2.354 270 L HA 0.870 5.210 4.340 -0.000 0.000 0.264 270 L C 0.096 176.998 176.870 0.053 0.000 1.008 270 L CA -0.537 54.270 54.840 -0.054 0.000 0.819 270 L CB 2.231 44.207 42.059 -0.138 0.000 1.339 270 L HN 0.654 nan 8.230 nan 0.000 0.420 271 T N 1.434 115.956 114.554 -0.053 0.000 3.296 271 T HA 0.456 4.805 4.350 -0.000 0.000 0.333 271 T C -0.758 173.909 174.700 -0.055 0.000 1.280 271 T CA -0.233 61.831 62.100 -0.059 0.000 1.558 271 T CB 0.541 69.332 68.868 -0.129 0.000 0.929 271 T HN 0.149 nan 8.240 nan 0.000 0.596 272 V N 1.103 121.024 119.914 0.012 0.000 2.630 272 V HA 0.881 5.001 4.120 -0.000 0.000 0.305 272 V C 0.941 177.110 176.094 0.124 0.000 1.046 272 V CA -0.195 62.126 62.300 0.035 0.000 0.934 272 V CB 1.973 33.791 31.823 -0.009 0.000 1.003 272 V HN 0.777 nan 8.190 nan 0.000 0.451 273 G N 2.310 111.211 108.800 0.169 0.000 2.443 273 G HA2 0.099 4.059 3.960 -0.000 0.000 0.188 273 G HA3 0.099 4.059 3.960 -0.000 0.000 0.188 273 G C 1.078 176.072 174.900 0.156 0.000 1.654 273 G CA -0.110 45.110 45.100 0.200 0.000 0.685 273 G HN 0.552 nan 8.290 nan 0.000 0.694 274 R N 0.568 121.108 120.500 0.066 0.000 2.159 274 R HA -0.102 4.238 4.340 -0.000 0.000 0.252 274 R C 2.537 178.915 176.300 0.130 0.000 1.144 274 R CA 2.451 58.562 56.100 0.019 0.000 0.961 274 R CB -1.282 28.985 30.300 -0.054 0.000 0.877 274 R HN 0.368 nan 8.270 nan 0.000 0.444 275 T N 0.663 115.310 114.554 0.156 0.000 2.857 275 T HA 0.058 4.408 4.350 -0.000 0.000 0.266 275 T C 1.691 176.505 174.700 0.189 0.000 1.048 275 T CA 1.029 63.225 62.100 0.160 0.000 1.139 275 T CB -0.033 68.948 68.868 0.188 0.000 0.874 275 T HN 0.102 nan 8.240 nan 0.000 0.455 276 L N -0.030 121.337 121.223 0.239 0.000 2.162 276 L HA 0.244 4.584 4.340 -0.000 0.000 0.205 276 L C 0.648 177.607 176.870 0.148 0.000 1.086 276 L CA 0.564 55.553 54.840 0.249 0.000 0.778 276 L CB -0.266 41.990 42.059 0.329 0.000 0.928 276 L HN 0.162 nan 8.230 nan 0.000 0.446 277 L N -0.288 121.003 121.223 0.113 0.000 2.292 277 L HA 0.198 4.538 4.340 -0.000 0.000 0.284 277 L C -0.642 176.256 176.870 0.047 0.000 1.065 277 L CA -0.621 54.196 54.840 -0.039 0.000 0.806 277 L CB 0.614 42.650 42.059 -0.039 0.000 1.175 277 L HN 0.119 nan 8.230 nan 0.000 0.431 278 Y N 0.791 121.114 120.300 0.039 0.000 3.457 278 Y HA -0.166 4.384 4.550 -0.000 0.000 0.215 278 Y C -2.248 173.670 175.900 0.030 0.000 1.435 278 Y CA -0.806 57.307 58.100 0.023 0.000 1.569 278 Y CB -2.286 36.170 38.460 -0.006 0.000 1.518 278 Y HN 0.475 nan 8.280 nan 0.000 0.580 279 P HA 0.074 nan 4.420 nan 0.000 0.274 279 P C 1.013 178.368 177.300 0.092 0.000 1.237 279 P CA -0.126 63.040 63.100 0.110 0.000 0.793 279 P CB 0.829 32.594 31.700 0.108 0.000 0.977 280 Q N 0.591 120.432 119.800 0.068 0.000 2.152 280 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 280 Q C 0.340 176.370 176.000 0.049 0.000 0.985 280 Q CA 1.560 57.393 55.803 0.050 0.000 0.863 280 Q CB -0.182 28.574 28.738 0.030 0.000 0.904 280 Q HN 0.609 nan 8.270 nan 0.000 0.422 281 D N -2.264 118.167 120.400 0.053 0.000 2.432 281 D HA 0.183 4.823 4.640 -0.000 0.000 0.258 281 D C 0.388 176.716 176.300 0.047 0.000 1.146 281 D CA -0.216 53.811 54.000 0.045 0.000 1.015 281 D CB 0.490 41.315 40.800 0.042 0.000 1.107 281 D HN 0.060 nan 8.370 nan 0.000 0.529 282 G N -0.589 108.233 108.800 0.037 0.000 3.530 282 G HA2 0.138 4.098 3.960 -0.000 0.000 0.269 282 G HA3 0.138 4.098 3.960 -0.000 0.000 0.269 282 G C -0.447 174.470 174.900 0.028 0.000 1.314 282 G CA -0.292 44.828 45.100 0.033 0.000 1.441 282 G HN 0.428 nan 8.290 nan 0.000 0.595 283 D N 0.245 120.667 120.400 0.035 0.000 2.421 283 D HA 0.239 4.879 4.640 -0.000 0.000 0.254 283 D C 1.186 177.512 176.300 0.044 0.000 1.238 283 D CA -0.452 53.568 54.000 0.034 0.000 0.919 283 D CB 1.909 42.729 40.800 0.034 0.000 1.152 283 D HN -0.083 nan 8.370 nan 0.000 0.552 284 V N 2.637 122.568 119.914 0.028 0.000 2.488 284 V HA -0.112 4.008 4.120 -0.000 0.000 0.246 284 V C 2.431 178.561 176.094 0.060 0.000 1.046 284 V CA 1.871 64.192 62.300 0.034 0.000 1.053 284 V CB -0.354 31.461 31.823 -0.013 0.000 0.679 284 V HN 0.596 nan 8.190 nan 0.000 0.458 285 A N 0.352 123.198 122.820 0.043 0.000 1.877 285 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 285 A C 2.449 180.068 177.584 0.057 0.000 1.186 285 A CA 2.176 54.242 52.037 0.049 0.000 0.620 285 A CB -0.875 18.143 19.000 0.030 0.000 0.822 285 A HN 0.540 nan 8.150 nan 0.000 0.443 286 A N -0.027 122.819 122.820 0.044 0.000 1.851 286 A HA 0.088 4.408 4.320 -0.000 0.000 0.216 286 A C 2.579 180.188 177.584 0.041 0.000 1.195 286 A CA 2.615 54.668 52.037 0.027 0.000 0.622 286 A CB -1.314 17.697 19.000 0.018 0.000 0.831 286 A HN 1.190 nan 8.150 nan 0.000 0.444 287 A N -0.717 122.166 122.820 0.104 0.000 1.892 287 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 287 A C 2.271 180.006 177.584 0.251 0.000 1.188 287 A CA 2.139 54.306 52.037 0.218 0.000 0.631 287 A CB -1.169 17.992 19.000 0.268 0.000 0.822 287 A HN 0.488 nan 8.150 nan 0.000 0.447 288 V N 0.654 120.706 119.914 0.230 0.000 2.343 288 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 288 V C 2.197 178.437 176.094 0.244 0.000 1.051 288 V CA 2.337 64.821 62.300 0.308 0.000 1.036 288 V CB -0.823 31.152 31.823 0.252 0.000 0.654 288 V HN 0.534 nan 8.190 nan 0.000 0.451 289 D N -0.236 120.241 120.400 0.129 0.000 2.117 289 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 289 D C 2.265 178.558 176.300 -0.012 0.000 0.987 289 D CA 1.840 55.883 54.000 0.071 0.000 0.829 289 D CB -0.427 40.392 40.800 0.033 0.000 0.961 289 D HN 0.395 nan 8.370 nan 0.000 0.460 290 T N 0.950 115.445 114.554 -0.099 0.000 2.720 290 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 290 T C 2.017 176.594 174.700 -0.204 0.000 1.037 290 T CA 1.604 63.531 62.100 -0.289 0.000 1.144 290 T CB -0.231 68.200 68.868 -0.728 0.000 0.864 290 T HN 0.210 nan 8.240 nan 0.000 0.444 291 A N 1.396 124.200 122.820 -0.027 0.000 1.873 291 A HA 0.221 4.541 4.320 -0.000 0.000 0.215 291 A C 2.680 180.038 177.584 -0.377 0.000 1.186 291 A CA 1.756 53.782 52.037 -0.017 0.000 0.616 291 A CB -1.185 17.860 19.000 0.074 0.000 0.823 291 A HN 0.496 nan 8.150 nan 0.000 0.442 292 A N 0.006 122.650 122.820 -0.293 0.000 1.908 292 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 292 A C 2.215 179.780 177.584 -0.031 0.000 1.181 292 A CA 1.670 53.633 52.037 -0.123 0.000 0.627 292 A CB -0.499 18.633 19.000 0.220 0.000 0.818 292 A HN 0.554 nan 8.150 nan 0.000 0.445 293 R N -1.385 119.097 120.500 -0.030 0.000 2.235 293 R HA 0.049 4.389 4.340 -0.000 0.000 0.213 293 R C 1.545 177.821 176.300 -0.039 0.000 1.059 293 R CA 0.648 56.742 56.100 -0.011 0.000 0.997 293 R CB -0.269 30.015 30.300 -0.025 0.000 0.884 293 R HN 0.390 nan 8.270 nan 0.000 0.462 294 L N -0.304 120.874 121.223 -0.076 0.000 2.270 294 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 294 L C 1.927 178.741 176.870 -0.094 0.000 1.104 294 L CA 1.184 55.998 54.840 -0.045 0.000 0.804 294 L CB 0.160 42.240 42.059 0.036 0.000 0.937 294 L HN -0.092 nan 8.230 nan 0.000 0.450 295 V N -1.837 117.955 119.914 -0.203 0.000 2.374 295 V HA -0.079 4.041 4.120 -0.000 0.000 0.241 295 V C 0.192 176.048 176.094 -0.396 0.000 1.034 295 V CA 0.621 62.718 62.300 -0.339 0.000 1.037 295 V CB -0.480 31.041 31.823 -0.504 0.000 0.682 295 V HN 0.370 nan 8.190 nan 0.000 0.463 296 H N 0.346 119.416 119.070 0.001 0.000 2.683 296 H HA 0.298 4.854 4.556 -0.000 0.000 0.270 296 H C 1.142 176.477 175.328 0.012 0.000 1.201 296 H CA 0.329 56.391 56.048 0.023 0.000 1.277 296 H CB 0.857 30.647 29.762 0.047 0.000 1.400 296 H HN 0.260 nan 8.280 nan 0.000 0.504 297 T N -1.408 113.193 114.554 0.078 0.000 3.163 297 T HA -0.096 4.254 4.350 -0.000 0.000 0.260 297 T C 0.257 174.990 174.700 0.055 0.000 1.156 297 T CA 0.087 62.216 62.100 0.048 0.000 1.072 297 T CB -0.238 68.645 68.868 0.025 0.000 0.937 297 T HN 0.640 nan 8.240 nan 0.000 0.528 298 D N 1.029 121.477 120.400 0.081 0.000 2.739 298 D HA -0.119 4.521 4.640 -0.000 0.000 0.240 298 D C 0.175 176.500 176.300 0.041 0.000 1.114 298 D CA 0.418 54.453 54.000 0.058 0.000 0.695 298 D CB -2.125 38.701 40.800 0.042 0.000 1.078 298 D HN 0.567 nan 8.370 nan 0.000 0.434 299 I N 0.000 120.597 120.570 0.045 0.000 2.984 299 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 299 I CA 0.000 61.319 61.300 0.032 0.000 1.566 299 I CB 0.000 38.020 38.000 0.033 0.000 1.214 299 I HN 0.000 nan 8.210 nan 0.000 0.494