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 2uyl_1_V DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPPS LPVSLGDQAS IScRSSQSIV HSNGDTYLEW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLEI SRVEAEDLGV YYcFQGSHVP DATA SEQUENCE RTFGGGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.582 176.600 -0.030 0.000 1.382 1 E CA 0.000 56.379 56.400 -0.035 0.000 0.976 1 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 2 L N 2.567 123.770 121.223 -0.035 0.000 2.369 2 L HA 0.194 4.537 4.340 0.005 0.000 0.279 2 L C 0.125 176.979 176.870 -0.025 0.000 1.108 2 L CA -0.117 54.709 54.840 -0.025 0.000 0.852 2 L CB 0.668 42.712 42.059 -0.024 0.000 1.169 2 L HN 0.277 nan 8.230 nan 0.000 0.452 3 V N 5.325 125.237 119.914 -0.003 0.000 2.432 3 V HA 0.311 4.434 4.120 0.005 0.000 0.271 3 V C 0.364 176.470 176.094 0.021 0.000 1.046 3 V CA -0.424 61.884 62.300 0.013 0.000 0.945 3 V CB 1.210 33.046 31.823 0.022 0.000 0.992 3 V HN 0.570 nan 8.190 nan 0.000 0.471 4 M N 4.474 124.089 119.600 0.024 0.000 2.088 4 M HA 0.360 4.843 4.480 0.005 0.000 0.346 4 M C -0.062 176.282 176.300 0.074 0.000 1.111 4 M CA 0.013 55.333 55.300 0.033 0.000 1.017 4 M CB 0.877 33.479 32.600 0.004 0.000 1.568 4 M HN 0.478 nan 8.290 nan 0.000 0.445 5 T N 4.016 118.622 114.554 0.086 0.000 2.770 5 T HA 0.415 4.768 4.350 0.005 0.000 0.283 5 T C -0.059 174.715 174.700 0.122 0.000 0.988 5 T CA -0.503 61.655 62.100 0.097 0.000 0.957 5 T CB 1.317 70.233 68.868 0.079 0.000 0.930 5 T HN 0.489 nan 8.240 nan 0.000 0.443 6 Q N 2.258 122.138 119.800 0.133 0.000 2.271 6 Q HA 0.577 4.920 4.340 0.005 0.000 0.258 6 Q C -0.320 175.758 176.000 0.129 0.000 0.936 6 Q CA -0.686 55.216 55.803 0.164 0.000 0.909 6 Q CB 1.490 30.338 28.738 0.183 0.000 1.253 6 Q HN 0.740 nan 8.270 nan 0.000 0.440 7 T N -0.245 114.387 114.554 0.130 0.000 2.893 7 T HA 0.608 4.961 4.350 0.005 0.000 0.293 7 T C -2.653 172.094 174.700 0.079 0.000 1.027 7 T CA -1.955 60.199 62.100 0.089 0.000 0.988 7 T CB 1.813 70.723 68.868 0.070 0.000 1.043 7 T HN 0.293 nan 8.240 nan 0.000 0.461 8 P HA 0.330 nan 4.420 nan 0.000 0.277 8 P C -2.051 175.281 177.300 0.053 0.000 1.271 8 P CA -1.640 61.486 63.100 0.044 0.000 0.795 8 P CB 0.493 32.209 31.700 0.027 0.000 1.101 9 P HA 0.041 nan 4.420 nan 0.000 0.227 9 P C 0.375 177.702 177.300 0.044 0.000 1.161 9 P CA 0.894 64.023 63.100 0.048 0.000 0.788 9 P CB 0.487 32.212 31.700 0.043 0.000 0.822 10 S N -0.200 115.524 115.700 0.039 0.000 2.557 10 S HA 0.592 5.065 4.470 0.005 0.000 0.291 10 S C -1.504 173.116 174.600 0.035 0.000 1.116 10 S CA -0.466 57.759 58.200 0.041 0.000 0.992 10 S CB 0.764 63.985 63.200 0.035 0.000 1.028 10 S HN -0.067 nan 8.310 nan 0.000 0.484 11 L N 6.964 128.210 121.223 0.038 0.000 2.442 11 L HA 0.575 4.918 4.340 0.005 0.000 0.261 11 L C -2.620 174.267 176.870 0.029 0.000 1.000 11 L CA -1.701 53.151 54.840 0.019 0.000 0.882 11 L CB 1.721 43.774 42.059 -0.010 0.000 1.207 11 L HN 0.340 nan 8.230 nan 0.000 0.443 12 P HA 0.373 nan 4.420 nan 0.000 0.287 12 P C -1.145 176.172 177.300 0.028 0.000 1.281 12 P CA -0.153 62.977 63.100 0.050 0.000 0.781 12 P CB 1.560 33.296 31.700 0.061 0.000 0.903 13 V N 0.402 120.330 119.914 0.024 0.000 2.876 13 V HA 0.589 4.712 4.120 0.005 0.000 0.312 13 V C -0.016 176.077 176.094 -0.002 0.000 1.085 13 V CA -1.016 61.283 62.300 -0.002 0.000 0.945 13 V CB 1.654 33.459 31.823 -0.030 0.000 1.017 13 V HN 0.477 nan 8.190 nan 0.000 0.428 14 S N 3.096 118.789 115.700 -0.013 0.000 2.584 14 S HA 0.595 5.068 4.470 0.005 0.000 0.273 14 S C -0.014 174.564 174.600 -0.037 0.000 1.311 14 S CA -0.626 57.560 58.200 -0.023 0.000 1.034 14 S CB 0.961 64.149 63.200 -0.019 0.000 0.939 14 S HN 0.748 nan 8.310 nan 0.000 0.513 15 L N 2.394 123.589 121.223 -0.046 0.000 2.640 15 L HA 0.205 4.548 4.340 0.005 0.000 0.280 15 L C 1.527 178.370 176.870 -0.044 0.000 1.229 15 L CA 1.301 56.113 54.840 -0.047 0.000 0.919 15 L CB -0.307 41.720 42.059 -0.053 0.000 1.168 15 L HN 1.158 nan 8.230 nan 0.000 0.496 16 G N 1.917 110.688 108.800 -0.048 0.000 2.284 16 G HA2 -0.261 3.702 3.960 0.005 0.000 0.247 16 G HA3 -0.261 3.702 3.960 0.005 0.000 0.247 16 G C 0.240 175.105 174.900 -0.058 0.000 1.012 16 G CA 0.086 45.156 45.100 -0.050 0.000 0.618 16 G HN 0.611 nan 8.290 nan 0.000 0.521 17 D N 0.566 120.932 120.400 -0.057 0.000 2.363 17 D HA 0.467 5.110 4.640 0.005 0.000 0.240 17 D C 0.807 177.055 176.300 -0.087 0.000 1.236 17 D CA 0.250 54.213 54.000 -0.062 0.000 0.927 17 D CB 0.457 41.226 40.800 -0.051 0.000 1.150 17 D HN 0.612 nan 8.370 nan 0.000 0.458 18 Q N -0.374 119.372 119.800 -0.090 0.000 2.227 18 Q HA 0.570 4.913 4.340 0.005 0.000 0.245 18 Q C -1.548 174.377 176.000 -0.124 0.000 0.926 18 Q CA -0.690 55.043 55.803 -0.117 0.000 0.895 18 Q CB 1.133 29.810 28.738 -0.103 0.000 1.230 18 Q HN 0.441 nan 8.270 nan 0.000 0.450 19 A N 2.224 124.943 122.820 -0.168 0.000 2.435 19 A HA 0.719 5.042 4.320 0.005 0.000 0.304 19 A C -1.273 176.186 177.584 -0.207 0.000 1.064 19 A CA -0.594 51.337 52.037 -0.176 0.000 0.727 19 A CB 2.320 21.200 19.000 -0.200 0.000 1.284 19 A HN 0.573 nan 8.150 nan 0.000 0.415 20 S N 0.878 116.473 115.700 -0.175 0.000 2.571 20 S HA 0.749 5.222 4.470 0.005 0.000 0.284 20 S C -1.190 173.315 174.600 -0.158 0.000 1.128 20 S CA -0.426 57.670 58.200 -0.172 0.000 0.970 20 S CB 0.479 63.611 63.200 -0.113 0.000 1.039 20 S HN 0.542 nan 8.310 nan 0.000 0.485 21 I N 3.661 124.113 120.570 -0.197 0.000 2.533 21 I HA 0.416 4.589 4.170 0.005 0.000 0.290 21 I C -0.227 175.896 176.117 0.009 0.000 1.056 21 I CA -0.626 60.602 61.300 -0.119 0.000 1.057 21 I CB 2.377 40.239 38.000 -0.230 0.000 1.240 21 I HN 0.665 nan 8.210 nan 0.000 0.423 22 S N 4.216 119.998 115.700 0.136 0.000 2.578 22 S HA 0.666 5.139 4.470 0.005 0.000 0.301 22 S C -0.797 174.011 174.600 0.347 0.000 1.091 22 S CA -0.747 57.596 58.200 0.238 0.000 1.032 22 S CB 2.142 65.424 63.200 0.135 0.000 1.064 22 S HN 0.746 nan 8.310 nan 0.000 0.508 23 c N 2.489 121.336 118.600 0.410 0.000 2.481 23 c HA 0.722 5.295 4.570 0.005 0.000 0.324 23 c C -0.580 173.698 174.090 0.312 0.000 1.170 23 c CA -0.420 56.107 56.329 0.330 0.000 1.361 23 c CB 0.463 43.123 42.510 0.250 0.000 1.977 23 c HN 1.084 nan 8.230 nan 0.000 0.459 24 R N 3.317 123.944 120.500 0.212 0.000 2.343 24 R HA 0.577 4.920 4.340 0.005 0.000 0.320 24 R C 0.076 176.476 176.300 0.166 0.000 0.956 24 R CA 0.085 56.294 56.100 0.181 0.000 0.836 24 R CB 1.712 32.077 30.300 0.109 0.000 1.151 24 R HN 0.924 nan 8.270 nan 0.000 0.450 25 S N 1.035 116.865 115.700 0.216 0.000 2.585 25 S HA 0.106 4.579 4.470 0.005 0.000 0.277 25 S C 0.950 175.612 174.600 0.102 0.000 1.241 25 S CA -0.548 57.739 58.200 0.146 0.000 1.041 25 S CB 1.820 65.130 63.200 0.185 0.000 0.987 25 S HN 0.645 nan 8.310 nan 0.000 0.512 26 S N 1.101 116.839 115.700 0.063 0.000 2.562 26 S HA 0.117 4.590 4.470 0.005 0.000 0.221 26 S C 0.505 175.128 174.600 0.039 0.000 0.975 26 S CA -0.176 58.051 58.200 0.044 0.000 0.918 26 S CB -0.803 62.413 63.200 0.028 0.000 0.772 26 S HN 0.946 nan 8.310 nan 0.000 0.531 27 Q N 0.075 119.908 119.800 0.054 0.000 2.737 27 Q HA 0.521 4.864 4.340 0.005 0.000 0.307 27 Q C -1.220 174.842 176.000 0.103 0.000 0.905 27 Q CA -1.112 54.722 55.803 0.052 0.000 0.753 27 Q CB 0.591 29.334 28.738 0.008 0.000 1.463 27 Q HN 0.171 nan 8.270 nan 0.000 0.455 28 S N 0.260 116.026 115.700 0.111 0.000 2.579 28 S HA 0.440 4.913 4.470 0.005 0.000 0.275 28 S C 0.641 175.391 174.600 0.250 0.000 1.345 28 S CA -0.523 57.776 58.200 0.165 0.000 1.031 28 S CB -0.101 63.180 63.200 0.135 0.000 0.892 28 S HN 0.592 nan 8.310 nan 0.000 0.529 29 I N -0.874 119.816 120.570 0.200 0.000 3.176 29 I HA 0.338 4.511 4.170 0.005 0.000 0.339 29 I C -0.928 175.183 176.117 -0.011 0.000 1.505 29 I CA -0.792 60.543 61.300 0.058 0.000 0.969 29 I CB 0.331 38.286 38.000 -0.074 0.000 1.636 29 I HN 0.239 nan 8.210 nan 0.000 0.523 30 V N 1.823 121.783 119.914 0.077 0.000 2.432 30 V HA 0.177 4.300 4.120 0.005 0.000 0.271 30 V C 0.472 176.615 176.094 0.081 0.000 1.046 30 V CA -0.131 62.207 62.300 0.064 0.000 0.945 30 V CB 0.620 32.498 31.823 0.093 0.000 0.992 30 V HN 0.494 nan 8.190 nan 0.000 0.471 31 H N 3.014 122.059 119.070 -0.041 0.000 2.607 31 H HA 0.079 4.638 4.556 0.005 0.000 0.367 31 H C 1.424 176.788 175.328 0.060 0.000 1.181 31 H CA 0.053 56.109 56.048 0.013 0.000 1.402 31 H CB 1.283 31.138 29.762 0.155 0.000 1.474 31 H HN 0.808 nan 8.280 nan 0.000 0.596 32 S N 1.495 117.199 115.700 0.006 0.000 2.420 32 S HA -0.296 4.177 4.470 0.005 0.000 0.237 32 S C 1.354 175.901 174.600 -0.088 0.000 1.023 32 S CA 1.598 59.759 58.200 -0.064 0.000 0.991 32 S CB -0.633 62.500 63.200 -0.112 0.000 0.792 32 S HN 0.836 nan 8.310 nan 0.000 0.488 33 N N 0.901 119.516 118.700 -0.140 0.000 2.571 33 N HA 0.209 4.952 4.740 0.005 0.000 0.189 33 N C 1.326 176.828 175.510 -0.012 0.000 1.154 33 N CA 0.455 53.470 53.050 -0.058 0.000 0.907 33 N CB -0.141 38.326 38.487 -0.033 0.000 0.977 33 N HN 0.510 nan 8.380 nan 0.000 0.449 34 G N 0.195 108.995 108.800 0.001 0.000 2.258 34 G HA2 -0.238 3.725 3.960 0.005 0.000 0.233 34 G HA3 -0.238 3.725 3.960 0.005 0.000 0.233 34 G C -0.577 174.308 174.900 -0.026 0.000 1.006 34 G CA 0.161 45.261 45.100 -0.000 0.000 0.620 34 G HN 0.439 nan 8.290 nan 0.000 0.511 35 D N 1.527 121.886 120.400 -0.068 0.000 2.256 35 D HA 0.532 5.175 4.640 0.005 0.000 0.250 35 D C 0.175 176.297 176.300 -0.297 0.000 1.093 35 D CA 0.374 54.234 54.000 -0.234 0.000 0.882 35 D CB 1.275 41.817 40.800 -0.429 0.000 1.185 35 D HN 0.061 nan 8.370 nan 0.000 0.437 36 T N 2.778 117.176 114.554 -0.261 0.000 2.727 36 T HA 0.127 4.480 4.350 0.005 0.000 0.298 36 T C 0.188 174.705 174.700 -0.305 0.000 0.942 36 T CA -0.237 61.746 62.100 -0.195 0.000 0.997 36 T CB -0.166 68.679 68.868 -0.037 0.000 0.917 36 T HN 0.190 nan 8.240 nan 0.000 0.487 37 Y N 3.425 123.661 120.300 -0.107 0.000 2.826 37 Y HA 0.362 4.915 4.550 0.005 0.000 0.371 37 Y C 0.239 176.023 175.900 -0.192 0.000 1.252 37 Y CA -0.750 57.291 58.100 -0.098 0.000 1.813 37 Y CB -0.029 38.373 38.460 -0.098 0.000 1.913 37 Y HN 0.481 nan 8.280 nan 0.000 0.447 38 L N 2.057 123.182 121.223 -0.163 0.000 2.275 38 L HA 0.439 4.782 4.340 0.005 0.000 0.288 38 L C -0.654 176.115 176.870 -0.169 0.000 1.046 38 L CA -0.086 54.559 54.840 -0.325 0.000 0.805 38 L CB 0.815 42.453 42.059 -0.702 0.000 1.193 38 L HN 0.321 nan 8.230 nan 0.000 0.426 39 E N 3.431 123.542 120.200 -0.149 0.000 2.277 39 E HA 0.405 4.758 4.350 0.005 0.000 0.266 39 E C -1.858 174.536 176.600 -0.342 0.000 0.901 39 E CA -0.404 55.911 56.400 -0.143 0.000 0.782 39 E CB 1.476 31.128 29.700 -0.079 0.000 1.228 39 E HN 0.467 nan 8.360 nan 0.000 0.424 40 W N 1.555 122.736 121.300 -0.197 0.000 2.471 40 W HA 0.400 5.063 4.660 0.004 0.000 0.318 40 W C -0.996 175.361 176.519 -0.270 0.000 1.034 40 W CA -0.437 56.870 57.345 -0.062 0.000 1.224 40 W CB 0.863 30.372 29.460 0.082 0.000 1.335 40 W HN 0.453 nan 8.180 nan 0.000 0.452 41 Y N 3.492 124.038 120.300 0.411 0.000 2.409 41 Y HA 0.582 5.135 4.550 0.005 0.000 0.339 41 Y C -0.219 175.844 175.900 0.273 0.000 1.033 41 Y CA -1.304 56.961 58.100 0.276 0.000 1.094 41 Y CB 1.471 40.058 38.460 0.211 0.000 1.210 41 Y HN 0.165 nan 8.280 nan 0.000 0.456 42 L N 3.522 124.868 121.223 0.206 0.000 2.322 42 L HA 0.506 4.849 4.340 0.005 0.000 0.281 42 L C -0.947 175.914 176.870 -0.015 0.000 1.014 42 L CA -0.589 54.184 54.840 -0.112 0.000 0.815 42 L CB 1.745 43.592 42.059 -0.354 0.000 1.247 42 L HN 0.733 nan 8.230 nan 0.000 0.421 43 Q N 4.584 124.376 119.800 -0.013 0.000 2.327 43 Q HA 0.424 4.767 4.340 0.005 0.000 0.270 43 Q C -1.246 174.743 176.000 -0.017 0.000 1.022 43 Q CA -0.685 55.138 55.803 0.033 0.000 0.773 43 Q CB 1.234 30.049 28.738 0.129 0.000 1.251 43 Q HN 0.626 nan 8.270 nan 0.000 0.457 44 K N 3.928 124.313 120.400 -0.024 0.000 2.118 44 K HA 0.405 4.728 4.320 0.005 0.000 0.264 44 K C -2.453 174.148 176.600 0.002 0.000 1.000 44 K CA -1.934 54.342 56.287 -0.019 0.000 0.929 44 K CB 0.707 33.196 32.500 -0.019 0.000 1.021 44 K HN 0.465 nan 8.250 nan 0.000 0.463 45 P HA -0.141 nan 4.420 nan 0.000 0.259 45 P C 0.669 177.977 177.300 0.013 0.000 1.163 45 P CA 1.299 64.411 63.100 0.020 0.000 0.760 45 P CB 0.163 31.876 31.700 0.021 0.000 0.762 46 G N 2.087 110.896 108.800 0.014 0.000 2.267 46 G HA2 -0.285 3.678 3.960 0.005 0.000 0.257 46 G HA3 -0.285 3.678 3.960 0.005 0.000 0.257 46 G C 0.259 175.157 174.900 -0.004 0.000 0.998 46 G CA -0.012 45.092 45.100 0.007 0.000 0.620 46 G HN 0.565 nan 8.290 nan 0.000 0.529 47 Q N 0.335 120.131 119.800 -0.006 0.000 2.180 47 Q HA 0.625 4.968 4.340 0.005 0.000 0.241 47 Q C 0.793 176.778 176.000 -0.025 0.000 0.970 47 Q CA 0.045 55.840 55.803 -0.013 0.000 0.919 47 Q CB 1.397 30.129 28.738 -0.010 0.000 1.222 47 Q HN 0.550 nan 8.270 nan 0.000 0.482 48 S N 0.749 116.430 115.700 -0.032 0.000 2.603 48 S HA 0.412 4.885 4.470 0.005 0.000 0.268 48 S C -2.389 172.186 174.600 -0.042 0.000 1.317 48 S CA -1.207 56.961 58.200 -0.054 0.000 1.012 48 S CB 0.480 63.647 63.200 -0.056 0.000 0.926 48 S HN 0.255 nan 8.310 nan 0.000 0.539 49 P HA 0.442 nan 4.420 nan 0.000 0.272 49 P C -1.037 176.288 177.300 0.043 0.000 1.230 49 P CA -0.373 62.720 63.100 -0.012 0.000 0.788 49 P CB 0.301 31.939 31.700 -0.102 0.000 0.949 50 K N 0.896 121.375 120.400 0.131 0.000 2.427 50 K HA 0.486 4.809 4.320 0.005 0.000 0.252 50 K C -1.080 175.654 176.600 0.222 0.000 0.931 50 K CA -0.970 55.404 56.287 0.144 0.000 0.793 50 K CB 1.023 33.565 32.500 0.071 0.000 1.211 50 K HN 0.273 nan 8.250 nan 0.000 0.426 51 L N 4.108 125.427 121.223 0.160 0.000 2.367 51 L HA 0.264 4.606 4.340 0.005 0.000 0.275 51 L C -0.058 176.798 176.870 -0.023 0.000 1.129 51 L CA 0.624 55.400 54.840 -0.106 0.000 0.839 51 L CB 0.112 41.918 42.059 -0.422 0.000 1.133 51 L HN 0.790 nan 8.230 nan 0.000 0.453 52 L N 4.617 125.796 121.223 -0.073 0.000 2.435 52 L HA 0.350 4.693 4.340 0.005 0.000 0.195 52 L C -0.055 176.887 176.870 0.119 0.000 1.072 52 L CA 0.091 54.946 54.840 0.024 0.000 0.833 52 L CB 0.238 42.309 42.059 0.019 0.000 1.081 52 L HN 0.466 nan 8.230 nan 0.000 0.485 53 I N -0.698 119.943 120.570 0.118 0.000 2.582 53 I HA 0.269 4.442 4.170 0.005 0.000 0.292 53 I C -1.027 175.159 176.117 0.116 0.000 1.066 53 I CA -0.588 60.798 61.300 0.142 0.000 1.053 53 I CB 2.051 40.207 38.000 0.261 0.000 1.241 53 I HN -0.038 nan 8.210 nan 0.000 0.421 54 Y N 2.514 122.839 120.300 0.041 0.000 2.598 54 Y HA 0.604 5.157 4.550 0.005 0.000 0.340 54 Y C 0.112 176.036 175.900 0.039 0.000 1.038 54 Y CA -2.024 56.084 58.100 0.013 0.000 1.100 54 Y CB 0.915 39.378 38.460 0.006 0.000 1.281 54 Y HN 0.472 nan 8.280 nan 0.000 0.488 55 K N 1.772 122.250 120.400 0.130 0.000 3.177 55 K HA -0.248 4.075 4.320 0.005 0.000 0.266 55 K C 0.228 176.793 176.600 -0.059 0.000 0.937 55 K CA 0.907 57.178 56.287 -0.027 0.000 0.702 55 K CB -1.437 31.056 32.500 -0.012 0.000 1.365 55 K HN 0.879 nan 8.250 nan 0.000 0.466 56 V N -3.335 116.572 119.914 -0.012 0.000 0.481 56 V HA -0.449 3.674 4.120 0.005 0.000 0.092 56 V C 1.094 177.254 176.094 0.110 0.000 2.400 56 V CA 2.623 64.974 62.300 0.085 0.000 3.646 56 V CB -1.375 30.529 31.823 0.135 0.000 0.927 56 V HN 0.809 nan 8.190 nan 0.000 0.973 57 S N -1.301 114.394 115.700 -0.009 0.000 2.960 57 S HA 0.300 4.773 4.470 0.005 0.000 0.256 57 S C -0.003 174.518 174.600 -0.132 0.000 1.017 57 S CA -0.081 58.104 58.200 -0.025 0.000 1.144 57 S CB 0.120 63.320 63.200 0.000 0.000 1.109 57 S HN 0.700 nan 8.310 nan 0.000 0.638 58 N N 2.251 120.747 118.700 -0.341 0.000 2.426 58 N HA 0.300 5.043 4.740 0.005 0.000 0.275 58 N C -0.736 174.527 175.510 -0.412 0.000 1.019 58 N CA -0.400 52.318 53.050 -0.554 0.000 0.941 58 N CB 1.296 39.097 38.487 -1.144 0.000 1.123 58 N HN 0.252 nan 8.380 nan 0.000 0.486 59 R N 1.350 121.791 120.500 -0.097 0.000 2.401 59 R HA 0.115 4.458 4.340 0.005 0.000 0.299 59 R C 0.030 176.526 176.300 0.328 0.000 1.064 59 R CA -0.285 55.877 56.100 0.102 0.000 1.000 59 R CB 0.315 30.675 30.300 0.100 0.000 0.973 59 R HN 0.387 nan 8.270 nan 0.000 0.438 60 F N 1.640 121.723 119.950 0.221 0.000 2.545 60 F HA -0.012 4.519 4.527 0.005 0.000 0.348 60 F C 0.580 176.458 175.800 0.130 0.000 1.163 60 F CA 0.030 58.180 58.000 0.249 0.000 1.331 60 F CB 0.765 39.853 39.000 0.147 0.000 1.138 60 F HN 0.401 nan 8.300 nan 0.000 0.602 61 S N 2.789 118.157 115.700 -0.553 0.000 2.593 61 S HA 0.296 4.769 4.470 0.005 0.000 0.300 61 S C 0.950 175.367 174.600 -0.304 0.000 1.267 61 S CA 0.888 58.828 58.200 -0.434 0.000 1.065 61 S CB -0.260 62.591 63.200 -0.582 0.000 0.807 61 S HN 1.304 nan 8.310 nan 0.000 0.499 62 G N 2.336 111.053 108.800 -0.139 0.000 2.187 62 G HA2 -0.248 3.715 3.960 0.005 0.000 0.261 62 G HA3 -0.248 3.715 3.960 0.005 0.000 0.261 62 G C 0.155 175.034 174.900 -0.035 0.000 1.000 62 G CA 0.259 45.313 45.100 -0.076 0.000 0.718 62 G HN 0.731 nan 8.290 nan 0.000 0.519 63 V N 1.754 121.662 119.914 -0.009 0.000 2.530 63 V HA 0.353 4.476 4.120 0.005 0.000 0.282 63 V C -0.934 175.204 176.094 0.073 0.000 1.048 63 V CA -1.274 61.026 62.300 0.001 0.000 0.997 63 V CB 1.181 33.014 31.823 0.016 0.000 0.987 63 V HN 0.160 nan 8.190 nan 0.000 0.477 64 P HA 0.094 nan 4.420 nan 0.000 0.270 64 P C 0.035 177.493 177.300 0.263 0.000 1.227 64 P CA -0.208 63.024 63.100 0.219 0.000 0.788 64 P CB 0.477 32.367 31.700 0.316 0.000 0.926 65 D N 0.504 120.993 120.400 0.150 0.000 2.348 65 D HA -0.077 4.566 4.640 0.005 0.000 0.216 65 D C 1.344 177.680 176.300 0.060 0.000 0.970 65 D CA 0.830 54.887 54.000 0.096 0.000 0.889 65 D CB -0.449 40.376 40.800 0.042 0.000 0.912 65 D HN 0.381 nan 8.370 nan 0.000 0.524 66 R N -0.210 120.310 120.500 0.033 0.000 2.285 66 R HA 0.047 4.390 4.340 0.005 0.000 0.213 66 R C 0.034 176.128 176.300 -0.342 0.000 1.068 66 R CA 0.303 56.298 56.100 -0.174 0.000 1.004 66 R CB -0.246 29.884 30.300 -0.283 0.000 0.873 66 R HN 0.169 nan 8.270 nan 0.000 0.467 67 F N 1.048 120.986 119.950 -0.022 0.000 2.410 67 F HA 0.223 4.753 4.527 0.005 0.000 0.349 67 F C 0.436 176.208 175.800 -0.047 0.000 1.117 67 F CA -0.560 57.418 58.000 -0.037 0.000 1.104 67 F CB 1.574 40.580 39.000 0.010 0.000 1.122 67 F HN -0.144 nan 8.300 nan 0.000 0.483 68 S N 1.465 117.186 115.700 0.035 0.000 2.543 68 S HA 0.823 5.296 4.470 0.005 0.000 0.271 68 S C -0.660 173.913 174.600 -0.045 0.000 1.148 68 S CA -0.909 57.294 58.200 0.005 0.000 0.914 68 S CB 1.396 64.585 63.200 -0.019 0.000 1.096 68 S HN 0.884 nan 8.310 nan 0.000 0.471 69 G N 0.843 109.643 108.800 -0.001 0.000 2.434 69 G HA2 0.777 4.740 3.960 0.005 0.000 0.330 69 G HA3 0.777 4.740 3.960 0.005 0.000 0.330 69 G C -0.346 174.598 174.900 0.074 0.000 1.155 69 G CA -0.323 44.797 45.100 0.034 0.000 0.917 69 G HN 1.695 nan 8.290 nan 0.000 0.493 70 S N -1.274 114.505 115.700 0.131 0.000 2.752 70 S HA 0.943 5.416 4.470 0.005 0.000 0.284 70 S C 0.031 174.740 174.600 0.182 0.000 1.189 70 S CA 0.302 58.571 58.200 0.115 0.000 0.835 70 S CB 1.465 64.690 63.200 0.042 0.000 1.192 70 S HN 2.624 nan 8.310 nan 0.000 0.506 71 G N -0.086 108.769 108.800 0.090 0.000 2.373 71 G HA2 0.462 4.425 3.960 0.005 0.000 0.634 71 G HA3 0.462 4.425 3.960 0.005 0.000 0.634 71 G C -0.556 174.309 174.900 -0.060 0.000 1.267 71 G CA 0.265 45.352 45.100 -0.022 0.000 1.008 71 G HN 2.552 nan 8.290 nan 0.000 0.497 72 S N -1.959 113.529 115.700 -0.354 0.000 2.614 72 S HA 0.792 5.265 4.470 0.005 0.000 0.280 72 S C 1.072 175.430 174.600 -0.403 0.000 1.111 72 S CA 0.701 58.769 58.200 -0.221 0.000 0.847 72 S CB 1.148 64.295 63.200 -0.089 0.000 1.079 72 S HN 3.136 nan 8.310 nan 0.000 0.452 73 G N 1.933 110.651 108.800 -0.135 0.000 3.274 73 G HA2 -0.326 3.637 3.960 0.005 0.000 0.313 73 G HA3 -0.326 3.637 3.960 0.005 0.000 0.313 73 G C 0.860 175.736 174.900 -0.041 0.000 1.295 73 G CA 1.498 46.561 45.100 -0.062 0.000 1.004 73 G HN 2.395 nan 8.290 nan 0.000 0.614 74 T N -2.578 111.847 114.554 -0.215 0.000 3.111 74 T HA 0.456 4.809 4.350 0.005 0.000 0.284 74 T C -0.284 174.260 174.700 -0.260 0.000 0.983 74 T CA 0.951 63.012 62.100 -0.064 0.000 0.900 74 T CB 0.766 69.659 68.868 0.040 0.000 1.132 74 T HN 0.387 nan 8.240 nan 0.000 0.531 75 D N 1.336 121.333 120.400 -0.672 0.000 2.471 75 D HA 0.508 5.150 4.640 0.005 0.000 0.245 75 D C -1.250 174.651 176.300 -0.664 0.000 1.116 75 D CA -0.269 53.480 54.000 -0.419 0.000 0.853 75 D CB 1.092 41.759 40.800 -0.222 0.000 1.123 75 D HN 0.277 nan 8.370 nan 0.000 0.540 76 F N 0.337 120.364 119.950 0.129 0.000 2.546 76 F HA 0.534 5.064 4.527 0.005 0.000 0.320 76 F C 0.846 176.822 175.800 0.294 0.000 1.076 76 F CA -0.823 57.300 58.000 0.205 0.000 0.928 76 F CB 2.347 41.478 39.000 0.219 0.000 1.189 76 F HN -0.056 nan 8.300 nan 0.000 0.465 77 T N 2.380 117.189 114.554 0.426 0.000 2.916 77 T HA 0.655 5.008 4.350 0.005 0.000 0.305 77 T C -2.088 172.583 174.700 -0.048 0.000 1.119 77 T CA -0.600 61.621 62.100 0.202 0.000 1.008 77 T CB 1.364 70.270 68.868 0.063 0.000 1.129 77 T HN 0.605 nan 8.240 nan 0.000 0.480 78 L N 3.301 124.258 121.223 -0.444 0.000 2.333 78 L HA 0.710 5.053 4.340 0.005 0.000 0.280 78 L C -0.556 176.051 176.870 -0.439 0.000 1.004 78 L CA -0.083 54.318 54.840 -0.732 0.000 0.820 78 L CB 1.472 42.597 42.059 -1.557 0.000 1.247 78 L HN 0.778 nan 8.230 nan 0.000 0.416 79 E N 5.426 125.439 120.200 -0.312 0.000 2.171 79 E HA 0.499 4.852 4.350 0.005 0.000 0.271 79 E C -1.140 175.269 176.600 -0.319 0.000 0.916 79 E CA -0.472 55.770 56.400 -0.264 0.000 0.774 79 E CB 2.140 31.733 29.700 -0.179 0.000 1.128 79 E HN 0.557 nan 8.360 nan 0.000 0.403 80 I N 2.775 123.119 120.570 -0.377 0.000 2.359 80 I HA 0.054 4.227 4.170 0.005 0.000 0.284 80 I C 1.263 177.158 176.117 -0.369 0.000 1.018 80 I CA -0.173 60.808 61.300 -0.532 0.000 1.173 80 I CB 1.418 39.043 38.000 -0.626 0.000 1.326 80 I HN 0.534 nan 8.210 nan 0.000 0.462 81 S N 5.617 121.120 115.700 -0.329 0.000 2.453 81 S HA -0.013 4.460 4.470 0.005 0.000 0.231 81 S C 0.944 175.443 174.600 -0.169 0.000 1.005 81 S CA 0.305 58.383 58.200 -0.204 0.000 0.949 81 S CB 0.062 63.169 63.200 -0.155 0.000 0.774 81 S HN 0.758 nan 8.310 nan 0.000 0.510 82 R N 0.430 120.815 120.500 -0.192 0.000 3.009 82 R HA 0.387 4.730 4.340 0.005 0.000 0.278 82 R C -1.988 174.231 176.300 -0.135 0.000 1.515 82 R CA -0.336 55.684 56.100 -0.132 0.000 1.055 82 R CB 0.926 31.169 30.300 -0.096 0.000 1.345 82 R HN 0.131 nan 8.270 nan 0.000 0.421 83 V N 4.295 124.136 119.914 -0.122 0.000 2.686 83 V HA 0.236 4.358 4.120 0.005 0.000 0.295 83 V C 0.266 176.330 176.094 -0.050 0.000 1.055 83 V CA 0.314 62.553 62.300 -0.101 0.000 1.050 83 V CB 1.324 33.091 31.823 -0.092 0.000 0.984 83 V HN 0.839 nan 8.190 nan 0.000 0.482 84 E N 3.442 123.634 120.200 -0.014 0.000 2.433 84 E HA 0.714 5.067 4.350 0.005 0.000 0.273 84 E C 0.575 177.189 176.600 0.024 0.000 0.950 84 E CA -0.375 56.026 56.400 0.002 0.000 0.796 84 E CB 1.839 31.544 29.700 0.009 0.000 1.330 84 E HN 0.440 nan 8.360 nan 0.000 0.455 85 A N 0.984 123.807 122.820 0.005 0.000 1.986 85 A HA -0.287 4.036 4.320 0.005 0.000 0.220 85 A C 1.898 179.497 177.584 0.026 0.000 1.171 85 A CA 2.200 54.237 52.037 -0.001 0.000 0.640 85 A CB -1.019 17.965 19.000 -0.027 0.000 0.811 85 A HN 0.779 nan 8.150 nan 0.000 0.451 86 E N -0.032 120.195 120.200 0.045 0.000 2.482 86 E HA -0.089 4.264 4.350 0.005 0.000 0.196 86 E C 0.457 177.122 176.600 0.108 0.000 1.047 86 E CA 1.040 57.475 56.400 0.059 0.000 0.869 86 E CB -0.187 29.544 29.700 0.051 0.000 0.836 86 E HN 0.489 nan 8.360 nan 0.000 0.520 87 D N 0.772 121.267 120.400 0.158 0.000 2.355 87 D HA 0.040 4.683 4.640 0.005 0.000 0.218 87 D C 0.405 176.855 176.300 0.250 0.000 1.004 87 D CA 0.128 54.294 54.000 0.275 0.000 0.880 87 D CB 0.010 41.008 40.800 0.329 0.000 0.911 87 D HN 0.287 nan 8.370 nan 0.000 0.528 88 L N 0.499 121.806 121.223 0.139 0.000 2.573 88 L HA 0.217 4.560 4.340 0.005 0.000 0.290 88 L C 1.397 178.310 176.870 0.072 0.000 1.247 88 L CA 0.708 55.615 54.840 0.111 0.000 0.876 88 L CB 0.156 42.240 42.059 0.042 0.000 1.123 88 L HN 0.158 nan 8.230 nan 0.000 0.505 89 G N 1.737 110.584 108.800 0.078 0.000 2.340 89 G HA2 0.156 4.118 3.960 0.005 0.000 0.282 89 G HA3 0.156 4.118 3.960 0.005 0.000 0.282 89 G C -1.680 173.223 174.900 0.005 0.000 1.312 89 G CA -0.798 44.298 45.100 -0.007 0.000 0.942 89 G HN 0.408 nan 8.290 nan 0.000 0.495 90 V N 0.528 120.401 119.914 -0.069 0.000 2.435 90 V HA 0.635 4.758 4.120 0.005 0.000 0.290 90 V C -0.905 175.061 176.094 -0.213 0.000 1.030 90 V CA -0.577 61.669 62.300 -0.090 0.000 0.881 90 V CB 1.176 32.934 31.823 -0.109 0.000 0.983 90 V HN 0.595 nan 8.190 nan 0.000 0.445 91 Y N 3.691 123.914 120.300 -0.128 0.000 2.341 91 Y HA 0.637 5.190 4.550 0.004 0.000 0.337 91 Y C -0.508 175.359 175.900 -0.055 0.000 1.014 91 Y CA -0.453 57.690 58.100 0.072 0.000 1.111 91 Y CB 1.626 40.188 38.460 0.169 0.000 1.194 91 Y HN 0.540 nan 8.280 nan 0.000 0.462 92 Y N 1.975 122.595 120.300 0.535 0.000 2.409 92 Y HA 0.489 5.042 4.550 0.004 0.000 0.343 92 Y C 0.216 176.321 175.900 0.341 0.000 0.973 92 Y CA -1.340 57.028 58.100 0.445 0.000 1.064 92 Y CB 1.214 39.940 38.460 0.442 0.000 1.207 92 Y HN 0.743 nan 8.280 nan 0.000 0.452 93 c N 1.536 120.197 118.600 0.101 0.000 2.347 93 c HA 0.848 5.421 4.570 0.005 0.000 0.366 93 c C -0.633 173.472 174.090 0.024 0.000 1.241 93 c CA -1.122 54.931 56.329 -0.459 0.000 2.360 93 c CB 0.590 42.507 42.510 -0.988 0.000 2.290 93 c HN 0.850 nan 8.230 nan 0.000 0.587 94 F N 1.628 121.366 119.950 -0.354 0.000 2.639 94 F HA 0.498 5.028 4.527 0.004 0.000 0.320 94 F C -1.134 174.441 175.800 -0.375 0.000 1.128 94 F CA -0.453 57.314 58.000 -0.388 0.000 1.037 94 F CB 1.287 40.038 39.000 -0.416 0.000 1.288 94 F HN 0.886 nan 8.300 nan 0.000 0.463 95 Q N 3.852 123.042 119.800 -1.017 0.000 2.290 95 Q HA 0.664 5.007 4.340 0.005 0.000 0.259 95 Q C -0.255 175.053 176.000 -1.155 0.000 0.941 95 Q CA -0.430 54.880 55.803 -0.821 0.000 0.912 95 Q CB 1.891 30.307 28.738 -0.535 0.000 1.244 95 Q HN 0.860 nan 8.270 nan 0.000 0.441 96 G N 1.554 109.992 108.800 -0.605 0.000 3.690 96 G HA2 0.116 4.079 3.960 0.005 0.000 0.283 96 G HA3 0.116 4.079 3.960 0.005 0.000 0.283 96 G C 0.300 174.944 174.900 -0.427 0.000 1.057 96 G CA -0.229 44.603 45.100 -0.447 0.000 0.821 96 G HN 0.595 nan 8.290 nan 0.000 0.526 97 S N 0.187 115.627 115.700 -0.432 0.000 2.439 97 S HA 0.133 4.606 4.470 0.005 0.000 0.224 97 S C 0.477 174.518 174.600 -0.931 0.000 1.029 97 S CA 0.333 58.174 58.200 -0.598 0.000 0.946 97 S CB 0.075 62.952 63.200 -0.538 0.000 0.797 97 S HN 0.471 nan 8.310 nan 0.000 0.504 98 H N -0.122 118.746 119.070 -0.337 0.000 2.679 98 H HA 0.425 4.984 4.556 0.005 0.000 0.360 98 H C -0.830 174.361 175.328 -0.227 0.000 1.105 98 H CA -0.719 55.176 56.048 -0.254 0.000 1.196 98 H CB 1.150 30.822 29.762 -0.150 0.000 1.636 98 H HN -0.106 nan 8.280 nan 0.000 0.531 99 V N 5.013 124.901 119.914 -0.044 0.000 2.614 99 V HA 0.120 4.243 4.120 0.005 0.000 0.291 99 V C -1.533 174.541 176.094 -0.033 0.000 1.049 99 V CA -1.012 61.255 62.300 -0.056 0.000 1.038 99 V CB 0.782 32.581 31.823 -0.041 0.000 0.980 99 V HN 0.643 nan 8.190 nan 0.000 0.481 100 P HA 0.359 nan 4.420 nan 0.000 0.279 100 P C -0.592 176.641 177.300 -0.112 0.000 1.239 100 P CA -0.663 62.402 63.100 -0.057 0.000 0.789 100 P CB 0.691 32.372 31.700 -0.031 0.000 0.933 101 R N 0.883 121.295 120.500 -0.147 0.000 2.590 101 R HA 0.438 4.781 4.340 0.005 0.000 0.274 101 R C 0.385 176.499 176.300 -0.310 0.000 1.061 101 R CA 0.223 56.130 56.100 -0.322 0.000 1.081 101 R CB 0.188 30.334 30.300 -0.257 0.000 0.984 101 R HN 0.581 nan 8.270 nan 0.000 0.448 102 T N -0.598 113.624 114.554 -0.554 0.000 2.909 102 T HA 0.499 4.852 4.350 0.005 0.000 0.299 102 T C -0.642 173.820 174.700 -0.397 0.000 1.073 102 T CA -0.827 61.094 62.100 -0.299 0.000 0.999 102 T CB 0.997 69.781 68.868 -0.140 0.000 1.098 102 T HN 0.230 nan 8.240 nan 0.000 0.477 103 F N 0.997 120.967 119.950 0.035 0.000 2.422 103 F HA 0.643 5.173 4.527 0.005 0.000 0.333 103 F C 1.454 177.320 175.800 0.110 0.000 1.095 103 F CA -0.300 57.783 58.000 0.138 0.000 1.038 103 F CB 1.334 40.405 39.000 0.119 0.000 1.156 103 F HN 1.007 nan 8.300 nan 0.000 0.483 104 G N 0.663 109.663 108.800 0.334 0.000 2.716 104 G HA2 0.316 4.279 3.960 0.005 0.000 0.251 104 G HA3 0.316 4.279 3.960 0.005 0.000 0.251 104 G C 0.995 176.119 174.900 0.372 0.000 1.224 104 G CA -0.197 45.066 45.100 0.272 0.000 0.891 104 G HN 0.942 nan 8.290 nan 0.000 0.561 105 G N -1.371 107.583 108.800 0.257 0.000 2.920 105 G HA2 0.504 4.467 3.960 0.005 0.000 0.208 105 G HA3 0.504 4.467 3.960 0.005 0.000 0.208 105 G C 0.928 175.950 174.900 0.205 0.000 1.159 105 G CA 0.872 46.115 45.100 0.238 0.000 0.784 105 G HN 1.959 nan 8.290 nan 0.000 0.535 106 G N -1.546 107.316 108.800 0.102 0.000 2.712 106 G HA2 0.143 4.106 3.960 0.005 0.000 0.686 106 G HA3 0.143 4.106 3.960 0.005 0.000 0.686 106 G C -0.611 174.241 174.900 -0.081 0.000 1.181 106 G CA -0.396 44.533 45.100 -0.285 0.000 0.762 106 G HN 0.564 nan 8.290 nan 0.000 0.641 107 T N 1.783 116.304 114.554 -0.055 0.000 2.841 107 T HA 0.534 4.887 4.350 0.005 0.000 0.285 107 T C 0.165 174.920 174.700 0.091 0.000 0.991 107 T CA -0.595 61.540 62.100 0.058 0.000 0.966 107 T CB 1.650 70.588 68.868 0.117 0.000 0.962 107 T HN 0.714 nan 8.240 nan 0.000 0.438 108 K N 3.855 124.301 120.400 0.076 0.000 2.262 108 K HA 0.461 4.784 4.320 0.005 0.000 0.282 108 K C -0.574 176.105 176.600 0.132 0.000 1.066 108 K CA -0.667 55.682 56.287 0.102 0.000 0.901 108 K CB 0.536 33.078 32.500 0.070 0.000 1.089 108 K HN 0.482 nan 8.250 nan 0.000 0.476 109 L N 3.952 125.300 121.223 0.208 0.000 2.281 109 L HA 0.254 4.596 4.340 0.005 0.000 0.285 109 L C -0.557 176.395 176.870 0.136 0.000 1.074 109 L CA 0.100 55.042 54.840 0.170 0.000 0.817 109 L CB 0.880 43.104 42.059 0.276 0.000 1.168 109 L HN 0.696 nan 8.230 nan 0.000 0.434 110 E N 4.475 124.738 120.200 0.105 0.000 2.212 110 E HA 0.461 4.814 4.350 0.005 0.000 0.268 110 E C -1.132 175.530 176.600 0.102 0.000 0.902 110 E CA -0.665 55.807 56.400 0.121 0.000 0.779 110 E CB 1.347 31.128 29.700 0.134 0.000 1.172 110 E HN 0.459 nan 8.360 nan 0.000 0.409 111 I N 3.839 124.471 120.570 0.102 0.000 2.353 111 I HA 0.251 4.424 4.170 0.005 0.000 0.293 111 I C -0.387 175.788 176.117 0.097 0.000 0.992 111 I CA -0.741 60.594 61.300 0.058 0.000 1.268 111 I CB 1.391 39.389 38.000 -0.004 0.000 1.387 111 I HN 0.474 nan 8.210 nan 0.000 0.478 112 K N 7.018 127.451 120.400 0.055 0.000 2.240 112 K HA 0.632 4.955 4.320 0.005 0.000 0.271 112 K C -0.447 176.076 176.600 -0.129 0.000 1.018 112 K CA -0.764 55.569 56.287 0.078 0.000 0.874 112 K CB 1.526 34.091 32.500 0.107 0.000 1.098 112 K HN 0.567 nan 8.250 nan 0.000 0.458 113 R N 0.820 121.044 120.500 -0.460 0.000 3.003 113 R HA 0.709 5.052 4.340 0.005 0.000 0.251 113 R C -1.010 175.070 176.300 -0.368 0.000 1.265 113 R CA -1.037 54.802 56.100 -0.435 0.000 1.026 113 R CB 0.010 30.040 30.300 -0.450 0.000 1.307 113 R HN 0.490 nan 8.270 nan 0.000 0.475 114 A N 0.667 123.371 122.820 -0.193 0.000 2.425 114 A HA 0.263 4.586 4.320 0.005 0.000 0.242 114 A C -0.682 176.973 177.584 0.118 0.000 1.077 114 A CA -0.175 51.856 52.037 -0.010 0.000 0.781 114 A CB -0.350 18.652 19.000 0.004 0.000 1.020 114 A HN 0.641 nan 8.150 nan 0.000 0.494 115 D N 0.097 120.658 120.400 0.269 0.000 2.400 115 D HA 0.463 5.106 4.640 0.005 0.000 0.238 115 D C 0.078 176.558 176.300 0.301 0.000 1.157 115 D CA 1.625 55.861 54.000 0.395 0.000 0.889 115 D CB 0.766 41.738 40.800 0.286 0.000 1.199 115 D HN 0.821 nan 8.370 nan 0.000 0.436 116 A N 0.725 123.763 122.820 0.363 0.000 2.491 116 A HA 0.648 4.971 4.320 0.005 0.000 0.293 116 A C -0.482 177.206 177.584 0.173 0.000 1.047 116 A CA -0.633 51.544 52.037 0.234 0.000 0.735 116 A CB 1.106 20.221 19.000 0.192 0.000 1.281 116 A HN 0.578 nan 8.150 nan 0.000 0.398 117 A N 4.013 126.901 122.820 0.113 0.000 2.483 117 A HA 0.634 4.957 4.320 0.005 0.000 0.238 117 A C -2.070 175.524 177.584 0.017 0.000 1.070 117 A CA -0.763 51.289 52.037 0.025 0.000 0.770 117 A CB -0.435 18.600 19.000 0.059 0.000 1.008 117 A HN 0.592 nan 8.150 nan 0.000 0.497 118 P HA 0.234 nan 4.420 nan 0.000 0.277 118 P C -0.548 176.791 177.300 0.064 0.000 1.240 118 P CA -0.105 63.042 63.100 0.077 0.000 0.798 118 P CB 0.762 32.422 31.700 -0.067 0.000 0.979 119 T N 1.641 116.259 114.554 0.106 0.000 2.727 119 T HA 0.302 4.655 4.350 0.005 0.000 0.298 119 T C 0.072 174.829 174.700 0.094 0.000 0.942 119 T CA -0.249 61.900 62.100 0.080 0.000 0.997 119 T CB 0.103 69.019 68.868 0.080 0.000 0.917 119 T HN 0.087 nan 8.240 nan 0.000 0.487 120 V N 3.642 123.587 119.914 0.052 0.000 2.398 120 V HA 0.559 4.682 4.120 0.005 0.000 0.286 120 V C 0.127 176.238 176.094 0.029 0.000 1.026 120 V CA -0.648 61.673 62.300 0.036 0.000 0.868 120 V CB 1.712 33.512 31.823 -0.037 0.000 0.982 120 V HN 0.875 nan 8.190 nan 0.000 0.443 121 S N 4.765 120.509 115.700 0.073 0.000 2.521 121 S HA 0.691 5.164 4.470 0.005 0.000 0.295 121 S C -0.645 173.849 174.600 -0.176 0.000 1.098 121 S CA -0.419 57.763 58.200 -0.030 0.000 0.999 121 S CB 1.893 65.196 63.200 0.171 0.000 1.034 121 S HN 0.677 nan 8.310 nan 0.000 0.483 122 I N 2.721 123.051 120.570 -0.399 0.000 2.493 122 I HA 0.597 4.770 4.170 0.005 0.000 0.298 122 I C -1.812 173.875 176.117 -0.718 0.000 0.998 122 I CA -1.038 60.076 61.300 -0.310 0.000 1.137 122 I CB 0.905 38.899 38.000 -0.010 0.000 1.310 122 I HN 0.549 nan 8.210 nan 0.000 0.445 123 F N 7.410 127.348 119.950 -0.019 0.000 2.499 123 F HA 0.499 5.028 4.527 0.004 0.000 0.333 123 F C -2.207 173.426 175.800 -0.279 0.000 1.138 123 F CA -2.107 55.804 58.000 -0.148 0.000 0.945 123 F CB 1.282 40.213 39.000 -0.115 0.000 1.181 123 F HN 0.270 nan 8.300 nan 0.000 0.435 124 P HA 0.141 nan 4.420 nan 0.000 0.271 124 P C -2.555 174.568 177.300 -0.296 0.000 1.233 124 P CA -1.048 61.641 63.100 -0.686 0.000 0.789 124 P CB -0.030 31.131 31.700 -0.900 0.000 0.951 125 P HA 0.031 nan 4.420 nan 0.000 0.269 125 P C -0.100 177.082 177.300 -0.197 0.000 1.209 125 P CA 0.102 63.008 63.100 -0.323 0.000 0.776 125 P CB 0.148 31.509 31.700 -0.564 0.000 0.876 126 S N 0.539 116.158 115.700 -0.134 0.000 2.592 126 S HA 0.116 4.589 4.470 0.005 0.000 0.271 126 S C 1.358 175.920 174.600 -0.063 0.000 1.326 126 S CA 0.141 58.293 58.200 -0.081 0.000 1.024 126 S CB 0.375 63.535 63.200 -0.066 0.000 0.921 126 S HN 0.451 nan 8.310 nan 0.000 0.527 127 S N 1.394 117.074 115.700 -0.032 0.000 2.419 127 S HA -0.150 4.323 4.470 0.005 0.000 0.233 127 S C 1.319 175.909 174.600 -0.017 0.000 1.016 127 S CA 1.121 59.313 58.200 -0.013 0.000 0.974 127 S CB -0.751 62.450 63.200 0.002 0.000 0.786 127 S HN 0.831 nan 8.310 nan 0.000 0.492 128 E N 1.581 121.767 120.200 -0.025 0.000 2.077 128 E HA -0.152 4.201 4.350 0.005 0.000 0.193 128 E C 2.230 178.812 176.600 -0.030 0.000 0.989 128 E CA 1.283 57.669 56.400 -0.024 0.000 0.800 128 E CB -0.298 29.386 29.700 -0.025 0.000 0.746 128 E HN 0.739 nan 8.360 nan 0.000 0.452 129 Q N 0.364 120.136 119.800 -0.047 0.000 2.079 129 Q HA -0.138 4.205 4.340 0.005 0.000 0.200 129 Q C 2.094 178.065 176.000 -0.049 0.000 0.974 129 Q CA 0.959 56.728 55.803 -0.057 0.000 0.840 129 Q CB -0.020 28.666 28.738 -0.087 0.000 0.898 129 Q HN 0.294 nan 8.270 nan 0.000 0.430 130 L N 0.422 121.617 121.223 -0.045 0.000 2.012 130 L HA -0.215 4.128 4.340 0.005 0.000 0.210 130 L C 2.831 179.702 176.870 0.002 0.000 1.073 130 L CA 1.845 56.676 54.840 -0.015 0.000 0.748 130 L CB -0.995 41.073 42.059 0.015 0.000 0.891 130 L HN 0.471 nan 8.230 nan 0.000 0.431 131 T N -3.355 111.199 114.554 -0.000 0.000 2.803 131 T HA -0.199 4.153 4.350 0.005 0.000 0.269 131 T C 1.901 176.601 174.700 -0.001 0.000 1.052 131 T CA 1.435 63.537 62.100 0.003 0.000 1.136 131 T CB -0.547 68.321 68.868 0.000 0.000 0.864 131 T HN 0.429 nan 8.240 nan 0.000 0.467 132 S N 0.402 116.096 115.700 -0.009 0.000 2.607 132 S HA 0.400 4.873 4.470 0.005 0.000 0.224 132 S C 1.848 176.443 174.600 -0.008 0.000 0.969 132 S CA 0.615 58.809 58.200 -0.010 0.000 0.927 132 S CB -0.703 62.488 63.200 -0.016 0.000 0.772 132 S HN 1.416 nan 8.310 nan 0.000 0.533 133 G N -0.643 108.154 108.800 -0.005 0.000 2.184 133 G HA2 -0.010 3.953 3.960 0.005 0.000 0.206 133 G HA3 -0.010 3.953 3.960 0.005 0.000 0.206 133 G C 0.310 175.207 174.900 -0.005 0.000 0.995 133 G CA -0.255 44.846 45.100 0.001 0.000 0.651 133 G HN 1.106 nan 8.290 nan 0.000 0.511 134 G N -0.822 107.963 108.800 -0.024 0.000 2.537 134 G HA2 0.888 4.851 3.960 0.005 0.000 0.323 134 G HA3 0.888 4.851 3.960 0.005 0.000 0.323 134 G C -0.402 174.445 174.900 -0.089 0.000 1.207 134 G CA -0.146 44.927 45.100 -0.046 0.000 0.976 134 G HN 1.685 nan 8.290 nan 0.000 0.487 135 A N 0.353 123.094 122.820 -0.133 0.000 2.604 135 A HA 0.667 4.990 4.320 0.005 0.000 0.285 135 A C -0.422 176.995 177.584 -0.279 0.000 1.095 135 A CA -0.409 51.464 52.037 -0.273 0.000 0.842 135 A CB 0.897 19.714 19.000 -0.306 0.000 1.385 135 A HN 0.731 nan 8.150 nan 0.000 0.404 136 S N 0.705 116.245 115.700 -0.266 0.000 2.472 136 S HA 0.653 5.126 4.470 0.005 0.000 0.303 136 S C -0.223 174.233 174.600 -0.240 0.000 1.099 136 S CA -0.528 57.535 58.200 -0.229 0.000 1.077 136 S CB 1.645 64.749 63.200 -0.160 0.000 1.031 136 S HN 0.688 nan 8.310 nan 0.000 0.487 137 V N 3.751 123.525 119.914 -0.235 0.000 2.384 137 V HA 0.476 4.599 4.120 0.005 0.000 0.287 137 V C -0.344 175.771 176.094 0.034 0.000 1.020 137 V CA -0.618 61.629 62.300 -0.088 0.000 0.850 137 V CB 1.408 33.199 31.823 -0.054 0.000 0.987 137 V HN 0.663 nan 8.190 nan 0.000 0.436 138 V N 3.846 123.854 119.914 0.156 0.000 2.581 138 V HA 0.494 4.617 4.120 0.005 0.000 0.303 138 V C -0.286 175.905 176.094 0.162 0.000 1.041 138 V CA -0.460 61.901 62.300 0.103 0.000 0.907 138 V CB 1.930 33.663 31.823 -0.150 0.000 0.994 138 V HN 0.980 nan 8.190 nan 0.000 0.442 139 c N 5.531 124.165 118.600 0.056 0.000 2.431 139 c HA 0.679 5.252 4.570 0.005 0.000 0.321 139 c C -0.590 173.387 174.090 -0.187 0.000 1.202 139 c CA -0.828 55.456 56.329 -0.075 0.000 1.398 139 c CB -0.007 42.408 42.510 -0.159 0.000 2.047 139 c HN 0.759 nan 8.230 nan 0.000 0.465 140 F N 6.298 126.355 119.950 0.179 0.000 2.410 140 F HA 0.532 5.062 4.527 0.005 0.000 0.349 140 F C 0.331 176.178 175.800 0.078 0.000 1.117 140 F CA -0.762 57.320 58.000 0.138 0.000 1.104 140 F CB 0.996 40.107 39.000 0.185 0.000 1.122 140 F HN 0.173 nan 8.300 nan 0.000 0.483 141 L N 4.312 125.702 121.223 0.278 0.000 2.313 141 L HA 0.389 4.732 4.340 0.005 0.000 0.273 141 L C -0.809 176.298 176.870 0.396 0.000 1.028 141 L CA -0.224 54.740 54.840 0.207 0.000 0.871 141 L CB 0.472 42.539 42.059 0.012 0.000 1.242 141 L HN 0.701 nan 8.230 nan 0.000 0.434 142 N N 2.961 121.848 118.700 0.312 0.000 2.405 142 N HA 0.301 5.044 4.740 0.005 0.000 0.299 142 N C -0.419 175.203 175.510 0.187 0.000 1.075 142 N CA -0.798 52.384 53.050 0.220 0.000 0.884 142 N CB 1.014 39.565 38.487 0.106 0.000 1.194 142 N HN 0.439 nan 8.380 nan 0.000 0.491 143 N N 0.633 119.354 118.700 0.035 0.000 2.708 143 N HA -0.199 4.544 4.740 0.005 0.000 0.255 143 N C -1.470 174.077 175.510 0.062 0.000 1.046 143 N CA 0.715 53.754 53.050 -0.018 0.000 0.715 143 N CB -1.451 37.044 38.487 0.012 0.000 0.895 143 N HN 0.410 nan 8.380 nan 0.000 0.545 144 F N -2.131 117.863 119.950 0.073 0.000 2.541 144 F HA 0.837 5.366 4.527 0.004 0.000 0.331 144 F C -0.131 175.814 175.800 0.242 0.000 1.057 144 F CA -1.495 56.508 58.000 0.005 0.000 0.975 144 F CB 1.197 40.022 39.000 -0.292 0.000 1.246 144 F HN 0.028 nan 8.300 nan 0.000 0.484 145 Y N 1.685 122.185 120.300 0.334 0.000 2.479 145 Y HA 0.591 5.145 4.550 0.006 0.000 0.338 145 Y C -3.009 173.231 175.900 0.566 0.000 1.055 145 Y CA -2.493 55.857 58.100 0.416 0.000 1.023 145 Y CB 2.513 41.119 38.460 0.243 0.000 1.287 145 Y HN 0.436 nan 8.280 nan 0.000 0.447 146 P HA 0.248 nan 4.420 nan 0.000 0.293 146 P C 0.166 177.447 177.300 -0.032 0.000 1.304 146 P CA -0.362 62.306 63.100 -0.720 0.000 0.767 146 P CB 1.122 32.423 31.700 -0.665 0.000 1.247 147 K N -0.623 119.574 120.400 -0.338 0.000 2.103 147 K HA -0.120 4.203 4.320 0.005 0.000 0.207 147 K C -0.099 176.631 176.600 0.217 0.000 1.048 147 K CA 1.264 57.355 56.287 -0.328 0.000 0.930 147 K CB -0.582 31.442 32.500 -0.793 0.000 0.716 147 K HN 0.461 nan 8.250 nan 0.000 0.444 148 D N 0.725 121.164 120.400 0.066 0.000 2.531 148 D HA 0.060 4.703 4.640 0.005 0.000 0.239 148 D C -0.318 176.094 176.300 0.186 0.000 1.144 148 D CA 0.886 54.949 54.000 0.104 0.000 0.869 148 D CB 0.439 41.217 40.800 -0.036 0.000 1.160 148 D HN 0.163 nan 8.370 nan 0.000 0.484 149 I N 1.788 122.475 120.570 0.194 0.000 2.771 149 I HA 0.120 4.292 4.170 0.005 0.000 0.291 149 I C -1.567 174.574 176.117 0.040 0.000 1.527 149 I CA -0.796 60.529 61.300 0.043 0.000 1.024 149 I CB 1.659 39.515 38.000 -0.241 0.000 1.388 149 I HN 0.208 nan 8.210 nan 0.000 0.447 150 N N 5.015 123.699 118.700 -0.027 0.000 2.370 150 N HA 0.703 5.446 4.740 0.005 0.000 0.303 150 N C -1.256 174.196 175.510 -0.097 0.000 1.103 150 N CA -0.583 52.448 53.050 -0.033 0.000 0.848 150 N CB 2.236 40.718 38.487 -0.008 0.000 1.235 150 N HN 0.143 nan 8.380 nan 0.000 0.496 151 V N -0.088 119.770 119.914 -0.094 0.000 2.667 151 V HA 0.582 4.705 4.120 0.005 0.000 0.308 151 V C -0.115 175.921 176.094 -0.098 0.000 1.048 151 V CA -0.786 61.422 62.300 -0.153 0.000 0.928 151 V CB 1.558 33.284 31.823 -0.162 0.000 1.004 151 V HN 0.680 nan 8.190 nan 0.000 0.444 152 K N 2.074 122.368 120.400 -0.177 0.000 2.482 152 K HA 0.490 4.812 4.320 0.005 0.000 0.251 152 K C -2.151 174.345 176.600 -0.173 0.000 0.936 152 K CA -0.552 55.690 56.287 -0.076 0.000 0.791 152 K CB 1.823 34.293 32.500 -0.050 0.000 1.213 152 K HN 0.646 nan 8.250 nan 0.000 0.428 153 W N 3.105 124.389 121.300 -0.027 0.000 2.551 153 W HA 0.475 5.137 4.660 0.004 0.000 0.330 153 W C -0.311 176.179 176.519 -0.049 0.000 1.063 153 W CA -0.468 56.863 57.345 -0.022 0.000 1.222 153 W CB 1.621 31.082 29.460 0.002 0.000 1.349 153 W HN 0.291 nan 8.180 nan 0.000 0.536 154 K N 3.211 123.705 120.400 0.156 0.000 2.422 154 K HA 0.619 4.942 4.320 0.005 0.000 0.251 154 K C -1.126 175.422 176.600 -0.086 0.000 0.933 154 K CA -0.880 55.414 56.287 0.013 0.000 0.798 154 K CB 2.287 34.757 32.500 -0.049 0.000 1.238 154 K HN 0.340 nan 8.250 nan 0.000 0.428 155 I N 2.969 123.412 120.570 -0.213 0.000 2.382 155 I HA 0.105 4.278 4.170 0.005 0.000 0.285 155 I C -0.452 175.430 176.117 -0.391 0.000 1.007 155 I CA -0.356 60.664 61.300 -0.467 0.000 1.142 155 I CB 1.543 39.208 38.000 -0.558 0.000 1.289 155 I HN 0.706 nan 8.210 nan 0.000 0.453 156 D N 4.924 125.102 120.400 -0.370 0.000 3.018 156 D HA -0.233 4.410 4.640 0.005 0.000 0.224 156 D C 1.120 177.330 176.300 -0.150 0.000 1.185 156 D CA 1.706 55.578 54.000 -0.213 0.000 0.858 156 D CB -1.074 39.644 40.800 -0.137 0.000 1.112 156 D HN 1.135 nan 8.370 nan 0.000 0.415 157 G N -1.022 107.686 108.800 -0.153 0.000 2.179 157 G HA2 -0.222 3.741 3.960 0.005 0.000 0.220 157 G HA3 -0.222 3.741 3.960 0.005 0.000 0.220 157 G C 0.191 175.037 174.900 -0.089 0.000 0.990 157 G CA 0.583 45.620 45.100 -0.104 0.000 0.646 157 G HN 0.894 nan 8.290 nan 0.000 0.517 158 S N 0.221 115.855 115.700 -0.110 0.000 2.462 158 S HA 0.554 5.027 4.470 0.005 0.000 0.294 158 S C 0.237 174.794 174.600 -0.071 0.000 1.144 158 S CA 0.189 58.338 58.200 -0.085 0.000 1.088 158 S CB 1.409 64.552 63.200 -0.095 0.000 1.009 158 S HN 0.525 nan 8.310 nan 0.000 0.484 159 E N 2.189 122.367 120.200 -0.037 0.000 2.413 159 E HA 0.166 4.519 4.350 0.005 0.000 0.263 159 E C -0.309 176.293 176.600 0.004 0.000 1.015 159 E CA -0.177 56.221 56.400 -0.004 0.000 0.916 159 E CB 0.480 30.183 29.700 0.005 0.000 0.947 159 E HN 0.482 nan 8.360 nan 0.000 0.440 160 R N 2.364 122.894 120.500 0.050 0.000 2.502 160 R HA 0.088 4.431 4.340 0.005 0.000 0.298 160 R C -0.083 176.257 176.300 0.066 0.000 1.018 160 R CA -0.164 55.958 56.100 0.037 0.000 0.899 160 R CB 0.875 31.186 30.300 0.019 0.000 1.181 160 R HN 0.732 nan 8.270 nan 0.000 0.444 161 Q N 2.554 122.375 119.800 0.034 0.000 2.391 161 Q HA 0.220 4.563 4.340 0.005 0.000 0.243 161 Q C -0.563 175.439 176.000 0.003 0.000 0.874 161 Q CA -0.208 55.618 55.803 0.038 0.000 0.950 161 Q CB 0.263 29.026 28.738 0.042 0.000 1.103 161 Q HN 0.551 nan 8.270 nan 0.000 0.544 162 N N 1.593 120.286 118.700 -0.011 0.000 2.483 162 N HA 0.164 4.907 4.740 0.005 0.000 0.264 162 N C 0.414 175.890 175.510 -0.057 0.000 1.197 162 N CA 1.064 54.100 53.050 -0.023 0.000 0.927 162 N CB 0.893 39.372 38.487 -0.014 0.000 1.065 162 N HN 0.523 nan 8.380 nan 0.000 0.461 163 G N 0.532 109.297 108.800 -0.057 0.000 2.147 163 G HA2 -0.251 3.711 3.960 0.005 0.000 0.244 163 G HA3 -0.251 3.711 3.960 0.005 0.000 0.244 163 G C -0.195 174.616 174.900 -0.148 0.000 1.005 163 G CA -0.193 44.855 45.100 -0.088 0.000 0.713 163 G HN 0.471 nan 8.290 nan 0.000 0.515 164 V N 1.080 120.918 119.914 -0.128 0.000 2.394 164 V HA 0.692 4.815 4.120 0.005 0.000 0.282 164 V C 0.565 176.630 176.094 -0.047 0.000 1.031 164 V CA -0.502 61.708 62.300 -0.151 0.000 0.881 164 V CB 1.696 33.457 31.823 -0.103 0.000 0.982 164 V HN 0.304 nan 8.190 nan 0.000 0.451 165 L N 5.299 126.498 121.223 -0.040 0.000 2.385 165 L HA 0.612 4.955 4.340 0.005 0.000 0.273 165 L C -0.501 176.390 176.870 0.035 0.000 0.990 165 L CA -0.525 54.321 54.840 0.010 0.000 0.821 165 L CB 2.109 44.169 42.059 0.002 0.000 1.279 165 L HN 0.575 nan 8.230 nan 0.000 0.412 166 N N 1.369 120.097 118.700 0.047 0.000 2.370 166 N HA 0.545 5.287 4.740 0.005 0.000 0.303 166 N C -1.138 174.392 175.510 0.033 0.000 1.103 166 N CA -0.414 52.632 53.050 -0.008 0.000 0.848 166 N CB 2.331 40.759 38.487 -0.099 0.000 1.235 166 N HN 0.411 nan 8.380 nan 0.000 0.496 167 S N 0.680 116.372 115.700 -0.014 0.000 2.546 167 S HA 0.494 4.967 4.470 0.005 0.000 0.272 167 S C -1.792 172.876 174.600 0.113 0.000 1.140 167 S CA -0.727 57.556 58.200 0.137 0.000 0.920 167 S CB 0.759 64.044 63.200 0.142 0.000 1.083 167 S HN 0.404 nan 8.310 nan 0.000 0.476 168 W N 3.812 125.206 121.300 0.157 0.000 2.573 168 W HA 0.342 5.005 4.660 0.004 0.000 0.326 168 W C 0.645 177.258 176.519 0.156 0.000 1.049 168 W CA -0.548 56.907 57.345 0.184 0.000 1.220 168 W CB 1.849 31.413 29.460 0.173 0.000 1.373 168 W HN 0.809 nan 8.180 nan 0.000 0.507 169 T N -0.621 114.163 114.554 0.383 0.000 2.788 169 T HA 0.123 4.476 4.350 0.005 0.000 0.287 169 T C 0.249 175.123 174.700 0.291 0.000 1.007 169 T CA -0.597 61.654 62.100 0.253 0.000 1.005 169 T CB 1.325 70.277 68.868 0.139 0.000 1.012 169 T HN 0.238 nan 8.240 nan 0.000 0.530 170 D N 0.332 120.836 120.400 0.172 0.000 2.371 170 D HA 0.073 4.716 4.640 0.005 0.000 0.242 170 D C 0.445 176.728 176.300 -0.027 0.000 1.218 170 D CA -0.171 53.911 54.000 0.137 0.000 0.945 170 D CB 0.544 41.389 40.800 0.075 0.000 1.137 170 D HN 0.585 nan 8.370 nan 0.000 0.464 171 Q N 0.835 120.524 119.800 -0.185 0.000 2.315 171 Q HA -0.053 4.290 4.340 0.005 0.000 0.289 171 Q C -0.215 175.628 176.000 -0.262 0.000 1.044 171 Q CA 0.220 55.698 55.803 -0.542 0.000 0.920 171 Q CB 0.643 29.107 28.738 -0.457 0.000 1.214 171 Q HN 0.348 nan 8.270 nan 0.000 0.392 172 D N 1.588 121.824 120.400 -0.273 0.000 2.302 172 D HA 0.036 4.679 4.640 0.005 0.000 0.248 172 D C -0.065 176.172 176.300 -0.104 0.000 1.094 172 D CA 0.012 53.923 54.000 -0.150 0.000 0.897 172 D CB 1.523 42.239 40.800 -0.139 0.000 1.200 172 D HN 0.507 nan 8.370 nan 0.000 0.429 173 S N 2.262 117.923 115.700 -0.065 0.000 2.447 173 S HA -0.085 4.388 4.470 0.005 0.000 0.233 173 S C 1.381 175.962 174.600 -0.033 0.000 1.006 173 S CA 0.916 59.093 58.200 -0.038 0.000 0.957 173 S CB 0.176 63.363 63.200 -0.022 0.000 0.773 173 S HN 0.536 nan 8.310 nan 0.000 0.507 174 K N -0.136 120.238 120.400 -0.043 0.000 2.387 174 K HA 0.222 4.545 4.320 0.005 0.000 0.197 174 K C 0.946 177.517 176.600 -0.047 0.000 1.127 174 K CA 0.367 56.633 56.287 -0.036 0.000 0.950 174 K CB 0.110 32.592 32.500 -0.030 0.000 1.017 174 K HN 0.014 nan 8.250 nan 0.000 0.519 175 D N 0.668 121.029 120.400 -0.065 0.000 2.324 175 D HA 0.044 4.687 4.640 0.005 0.000 0.212 175 D C 0.040 176.279 176.300 -0.102 0.000 0.984 175 D CA 0.586 54.541 54.000 -0.074 0.000 0.885 175 D CB 0.446 41.199 40.800 -0.078 0.000 0.996 175 D HN -0.025 nan 8.370 nan 0.000 0.505 176 S N -0.849 114.777 115.700 -0.124 0.000 3.380 176 S HA -0.195 4.278 4.470 0.005 0.000 0.300 176 S C 0.705 175.189 174.600 -0.194 0.000 1.255 176 S CA 1.010 59.112 58.200 -0.163 0.000 0.963 176 S CB -2.669 60.442 63.200 -0.150 0.000 1.106 176 S HN 0.546 nan 8.310 nan 0.000 0.629 177 T N -1.437 113.006 114.554 -0.185 0.000 2.884 177 T HA 0.739 5.092 4.350 0.005 0.000 0.277 177 T C -0.168 174.298 174.700 -0.391 0.000 0.976 177 T CA -0.609 61.412 62.100 -0.132 0.000 0.956 177 T CB 0.893 69.718 68.868 -0.072 0.000 1.113 177 T HN 0.197 nan 8.240 nan 0.000 0.554 178 Y N -0.912 119.201 120.300 -0.313 0.000 2.587 178 Y HA 0.675 5.228 4.550 0.005 0.000 0.337 178 Y C 0.478 175.932 175.900 -0.744 0.000 1.065 178 Y CA -0.813 57.031 58.100 -0.427 0.000 1.126 178 Y CB 2.572 40.821 38.460 -0.351 0.000 1.279 178 Y HN 0.791 nan 8.280 nan 0.000 0.489 179 S N 1.770 117.390 115.700 -0.134 0.000 2.564 179 S HA 0.756 5.228 4.470 0.005 0.000 0.274 179 S C -1.265 173.490 174.600 0.258 0.000 1.124 179 S CA -0.968 57.263 58.200 0.052 0.000 0.869 179 S CB 1.913 65.146 63.200 0.054 0.000 1.105 179 S HN 0.619 nan 8.310 nan 0.000 0.472 180 M N 0.700 120.489 119.600 0.315 0.000 2.484 180 M HA 0.787 5.269 4.480 0.005 0.000 0.289 180 M C -1.192 175.200 176.300 0.155 0.000 1.206 180 M CA -0.504 54.827 55.300 0.052 0.000 0.892 180 M CB 2.228 34.583 32.600 -0.409 0.000 1.712 180 M HN 0.548 nan 8.290 nan 0.000 0.462 181 S N 1.402 117.182 115.700 0.132 0.000 2.501 181 S HA 0.799 5.272 4.470 0.005 0.000 0.301 181 S C -0.707 173.919 174.600 0.044 0.000 1.096 181 S CA -0.717 57.588 58.200 0.176 0.000 1.063 181 S CB 1.813 65.177 63.200 0.274 0.000 1.042 181 S HN 0.808 nan 8.310 nan 0.000 0.494 182 S N 1.075 116.818 115.700 0.072 0.000 2.557 182 S HA 0.700 5.173 4.470 0.005 0.000 0.291 182 S C -1.107 173.661 174.600 0.281 0.000 1.116 182 S CA -0.461 57.853 58.200 0.191 0.000 0.992 182 S CB 1.237 64.613 63.200 0.293 0.000 1.028 182 S HN 0.807 nan 8.310 nan 0.000 0.484 183 T N 4.744 119.358 114.554 0.101 0.000 2.809 183 T HA 0.463 4.816 4.350 0.005 0.000 0.284 183 T C -1.018 173.496 174.700 -0.310 0.000 0.992 183 T CA -0.403 61.657 62.100 -0.066 0.000 0.957 183 T CB 1.082 69.910 68.868 -0.067 0.000 0.942 183 T HN 0.519 nan 8.240 nan 0.000 0.439 184 L N 4.077 124.900 121.223 -0.667 0.000 2.272 184 L HA 0.624 4.967 4.340 0.005 0.000 0.289 184 L C -0.335 176.281 176.870 -0.423 0.000 1.032 184 L CA 0.143 54.512 54.840 -0.786 0.000 0.810 184 L CB 1.070 42.295 42.059 -1.390 0.000 1.205 184 L HN 0.587 nan 8.230 nan 0.000 0.422 185 T N 6.678 121.067 114.554 -0.276 0.000 2.770 185 T HA 0.720 5.073 4.350 0.005 0.000 0.283 185 T C -0.243 174.388 174.700 -0.115 0.000 0.988 185 T CA -0.314 61.683 62.100 -0.172 0.000 0.957 185 T CB 0.728 69.520 68.868 -0.127 0.000 0.930 185 T HN 0.490 nan 8.240 nan 0.000 0.443 186 L N 1.544 122.716 121.223 -0.086 0.000 2.301 186 L HA 0.730 5.073 4.340 0.005 0.000 0.249 186 L C 0.485 177.355 176.870 -0.000 0.000 1.069 186 L CA -1.384 53.448 54.840 -0.013 0.000 0.865 186 L CB 1.845 43.941 42.059 0.062 0.000 1.467 186 L HN 0.608 nan 8.230 nan 0.000 0.419 187 T N -3.646 110.933 114.554 0.043 0.000 2.928 187 T HA 0.262 4.614 4.350 0.005 0.000 0.284 187 T C 0.677 175.432 174.700 0.092 0.000 1.008 187 T CA -0.727 61.399 62.100 0.044 0.000 1.057 187 T CB 1.770 70.662 68.868 0.041 0.000 1.018 187 T HN 0.656 nan 8.240 nan 0.000 0.493 188 K N 0.437 120.885 120.400 0.079 0.000 2.127 188 K HA -0.226 4.097 4.320 0.005 0.000 0.208 188 K C 1.270 177.953 176.600 0.140 0.000 1.047 188 K CA 2.007 58.371 56.287 0.129 0.000 0.927 188 K CB -0.246 32.302 32.500 0.080 0.000 0.716 188 K HN 0.618 nan 8.250 nan 0.000 0.450 189 D N 0.339 120.791 120.400 0.086 0.000 2.097 189 D HA -0.146 4.497 4.640 0.005 0.000 0.195 189 D C 1.795 178.133 176.300 0.062 0.000 0.989 189 D CA 1.038 55.072 54.000 0.056 0.000 0.827 189 D CB -0.026 40.795 40.800 0.034 0.000 0.966 189 D HN 0.349 nan 8.370 nan 0.000 0.456 190 E N -0.714 119.548 120.200 0.104 0.000 2.028 190 E HA -0.181 4.172 4.350 0.005 0.000 0.191 190 E C 2.077 178.822 176.600 0.243 0.000 0.988 190 E CA 0.449 56.936 56.400 0.144 0.000 0.799 190 E CB -0.122 29.676 29.700 0.164 0.000 0.755 190 E HN 0.260 nan 8.360 nan 0.000 0.447 191 Y N 1.875 122.267 120.300 0.152 0.000 2.114 191 Y HA -0.233 4.319 4.550 0.005 0.000 0.282 191 Y C 1.758 177.789 175.900 0.219 0.000 1.165 191 Y CA 2.000 60.228 58.100 0.213 0.000 1.148 191 Y CB -0.127 38.371 38.460 0.063 0.000 0.972 191 Y HN 0.034 nan 8.280 nan 0.000 0.504 192 E N -0.780 119.413 120.200 -0.011 0.000 2.482 192 E HA -0.102 4.251 4.350 0.005 0.000 0.196 192 E C 2.349 178.874 176.600 -0.126 0.000 1.047 192 E CA 0.582 56.902 56.400 -0.134 0.000 0.869 192 E CB -0.022 29.664 29.700 -0.023 0.000 0.836 192 E HN 0.565 nan 8.360 nan 0.000 0.520 193 R N 0.847 121.256 120.500 -0.153 0.000 2.161 193 R HA 0.003 4.346 4.340 0.005 0.000 0.213 193 R C 0.835 176.937 176.300 -0.331 0.000 1.055 193 R CA 0.903 56.839 56.100 -0.274 0.000 0.996 193 R CB -0.546 29.526 30.300 -0.380 0.000 0.901 193 R HN 0.147 nan 8.270 nan 0.000 0.456 194 H N -0.686 118.346 119.070 -0.064 0.000 2.472 194 H HA 0.308 4.867 4.556 0.005 0.000 0.338 194 H C 0.007 175.253 175.328 -0.136 0.000 1.133 194 H CA -0.909 55.064 56.048 -0.125 0.000 1.216 194 H CB 2.164 31.804 29.762 -0.204 0.000 1.497 194 H HN 0.172 nan 8.280 nan 0.000 0.500 195 N N 1.077 119.756 118.700 -0.035 0.000 2.333 195 N HA -0.096 4.647 4.740 0.005 0.000 0.183 195 N C 0.012 175.478 175.510 -0.074 0.000 1.030 195 N CA 0.509 53.537 53.050 -0.038 0.000 0.867 195 N CB 0.404 38.874 38.487 -0.029 0.000 1.027 195 N HN 0.579 nan 8.380 nan 0.000 0.435 196 S N -0.581 114.988 115.700 -0.218 0.000 2.489 196 S HA 0.515 4.988 4.470 0.005 0.000 0.291 196 S C -1.110 173.173 174.600 -0.527 0.000 1.151 196 S CA -0.663 57.376 58.200 -0.268 0.000 1.082 196 S CB 1.192 64.284 63.200 -0.179 0.000 1.019 196 S HN 0.151 nan 8.310 nan 0.000 0.492 197 Y N 0.472 120.466 120.300 -0.510 0.000 2.361 197 Y HA 0.544 5.096 4.550 0.004 0.000 0.337 197 Y C 0.316 176.045 175.900 -0.284 0.000 0.965 197 Y CA -0.568 57.287 58.100 -0.409 0.000 1.091 197 Y CB 2.632 40.745 38.460 -0.577 0.000 1.182 197 Y HN 0.708 nan 8.280 nan 0.000 0.450 198 T N 2.868 117.436 114.554 0.023 0.000 2.848 198 T HA 0.297 4.650 4.350 0.005 0.000 0.285 198 T C -1.298 173.290 174.700 -0.186 0.000 0.995 198 T CA -0.475 61.584 62.100 -0.069 0.000 0.970 198 T CB 0.902 69.713 68.868 -0.094 0.000 0.976 198 T HN 0.730 nan 8.240 nan 0.000 0.441 199 c N 4.315 122.696 118.600 -0.366 0.000 2.281 199 c HA 0.558 5.131 4.570 0.005 0.000 0.325 199 c C -0.142 173.705 174.090 -0.405 0.000 1.282 199 c CA -0.447 55.470 56.329 -0.687 0.000 1.640 199 c CB -0.655 41.415 42.510 -0.733 0.000 2.288 199 c HN 0.889 nan 8.230 nan 0.000 0.507 200 E N 3.630 123.599 120.200 -0.385 0.000 2.165 200 E HA 0.575 4.928 4.350 0.005 0.000 0.266 200 E C -0.769 175.701 176.600 -0.216 0.000 0.889 200 E CA -0.229 56.032 56.400 -0.233 0.000 0.756 200 E CB 1.833 31.436 29.700 -0.162 0.000 1.131 200 E HN 0.805 nan 8.360 nan 0.000 0.411 201 A N 2.928 125.643 122.820 -0.174 0.000 2.287 201 A HA 0.486 4.809 4.320 0.005 0.000 0.317 201 A C -0.304 177.218 177.584 -0.104 0.000 1.220 201 A CA -0.546 51.394 52.037 -0.161 0.000 0.835 201 A CB 0.928 19.820 19.000 -0.179 0.000 1.180 201 A HN 0.467 nan 8.150 nan 0.000 0.500 202 T N 3.318 117.822 114.554 -0.084 0.000 2.771 202 T HA 0.524 4.876 4.350 0.005 0.000 0.281 202 T C -0.506 174.191 174.700 -0.006 0.000 0.982 202 T CA -0.071 62.005 62.100 -0.040 0.000 0.978 202 T CB 0.370 69.215 68.868 -0.039 0.000 0.930 202 T HN 0.727 nan 8.240 nan 0.000 0.447 203 H N 1.914 120.925 119.070 -0.099 0.000 2.961 203 H HA 0.269 4.828 4.556 0.005 0.000 0.371 203 H C 0.644 175.949 175.328 -0.039 0.000 1.190 203 H CA -0.768 55.223 56.048 -0.095 0.000 1.138 203 H CB 1.871 31.557 29.762 -0.126 0.000 1.816 203 H HN 0.638 nan 8.280 nan 0.000 0.551 204 K N 0.700 120.759 120.400 -0.569 0.000 2.519 204 K HA -0.070 4.253 4.320 0.005 0.000 0.196 204 K C 0.873 177.414 176.600 -0.099 0.000 1.041 204 K CA 1.894 58.002 56.287 -0.298 0.000 0.954 204 K CB -0.040 32.279 32.500 -0.303 0.000 0.774 204 K HN 0.481 nan 8.250 nan 0.000 0.480 205 T N -2.577 112.028 114.554 0.085 0.000 3.118 205 T HA 0.032 4.385 4.350 0.005 0.000 0.260 205 T C 0.570 175.334 174.700 0.108 0.000 1.139 205 T CA 0.054 62.266 62.100 0.186 0.000 1.085 205 T CB 0.090 69.151 68.868 0.322 0.000 0.934 205 T HN 0.158 nan 8.240 nan 0.000 0.518 206 S N -0.197 115.546 115.700 0.073 0.000 2.535 206 S HA 0.402 4.875 4.470 0.005 0.000 0.272 206 S C 0.858 175.468 174.600 0.016 0.000 1.149 206 S CA -0.264 57.960 58.200 0.039 0.000 0.888 206 S CB 1.385 64.609 63.200 0.040 0.000 1.110 206 S HN 0.267 nan 8.310 nan 0.000 0.463 207 T N 1.053 115.611 114.554 0.006 0.000 2.867 207 T HA 0.055 4.408 4.350 0.005 0.000 0.268 207 T C 1.084 175.780 174.700 -0.007 0.000 1.057 207 T CA 1.049 63.147 62.100 -0.003 0.000 1.136 207 T CB -0.449 68.416 68.868 -0.004 0.000 0.874 207 T HN 0.845 nan 8.240 nan 0.000 0.466 208 S N 2.946 118.644 115.700 -0.004 0.000 2.457 208 S HA 0.524 4.997 4.470 0.005 0.000 0.289 208 S C -2.744 171.848 174.600 -0.014 0.000 1.163 208 S CA -1.633 56.561 58.200 -0.010 0.000 1.078 208 S CB 1.224 64.418 63.200 -0.010 0.000 0.987 208 S HN 0.086 nan 8.310 nan 0.000 0.482 209 P HA 0.355 nan 4.420 nan 0.000 0.274 209 P C -0.802 176.472 177.300 -0.044 0.000 1.237 209 P CA -0.627 62.450 63.100 -0.039 0.000 0.793 209 P CB 0.325 31.992 31.700 -0.055 0.000 0.977 210 I N 1.205 121.742 120.570 -0.054 0.000 2.371 210 I HA 0.104 4.277 4.170 0.005 0.000 0.290 210 I C 0.230 176.298 176.117 -0.082 0.000 1.028 210 I CA -0.147 61.119 61.300 -0.057 0.000 1.345 210 I CB 0.733 38.701 38.000 -0.053 0.000 1.407 210 I HN 0.020 nan 8.210 nan 0.000 0.501 211 V N 6.660 126.531 119.914 -0.073 0.000 2.417 211 V HA 0.537 4.660 4.120 0.005 0.000 0.291 211 V C -0.056 175.991 176.094 -0.078 0.000 1.024 211 V CA -0.758 61.489 62.300 -0.088 0.000 0.861 211 V CB 1.598 33.377 31.823 -0.072 0.000 0.985 211 V HN 0.549 nan 8.190 nan 0.000 0.436 212 K N 2.821 123.161 120.400 -0.099 0.000 2.471 212 K HA 0.777 5.100 4.320 0.005 0.000 0.252 212 K C -0.681 175.887 176.600 -0.054 0.000 0.938 212 K CA -0.185 56.058 56.287 -0.072 0.000 0.796 212 K CB 2.146 34.592 32.500 -0.089 0.000 1.161 212 K HN 0.939 nan 8.250 nan 0.000 0.425 213 S N 1.521 117.221 115.700 -0.001 0.000 2.638 213 S HA 0.834 5.307 4.470 0.005 0.000 0.274 213 S C -1.123 173.562 174.600 0.141 0.000 1.157 213 S CA -1.005 57.206 58.200 0.019 0.000 0.826 213 S CB 0.954 64.121 63.200 -0.053 0.000 1.139 213 S HN 0.467 nan 8.310 nan 0.000 0.474 214 F N -0.997 118.998 119.950 0.076 0.000 2.643 214 F HA 0.763 5.293 4.527 0.005 0.000 0.314 214 F C -1.249 174.630 175.800 0.131 0.000 1.096 214 F CA -1.046 57.005 58.000 0.085 0.000 0.953 214 F CB 1.049 40.097 39.000 0.080 0.000 1.345 214 F HN 0.476 nan 8.300 nan 0.000 0.468 215 N N 1.883 120.749 118.700 0.277 0.000 2.399 215 N HA 0.392 5.135 4.740 0.005 0.000 0.295 215 N C -0.508 175.212 175.510 0.350 0.000 1.048 215 N CA -0.708 52.458 53.050 0.193 0.000 0.886 215 N CB 2.215 40.765 38.487 0.105 0.000 1.185 215 N HN 0.681 nan 8.380 nan 0.000 0.487 216 R N 0.000 120.663 120.500 0.272 0.000 2.786 216 R HA 0.000 4.343 4.340 0.005 0.000 0.208 216 R CA 0.000 56.254 56.100 0.257 0.000 0.921 216 R CB 0.000 30.333 30.300 0.055 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535