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 1t2q_1_L DATA FIRST_RESID 2 DATA SEQUENCE ELVMTQSPLS LPVSLGDQAS IScRSSQSLV HSSGNTYLHW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLTI SRVEAEDLGV YYcFQGSHVP DATA SEQUENCE LTFGAGTKLE LKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRN 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.601 176.600 0.002 0.000 1.382 2 E CA 0.000 56.402 56.400 0.003 0.000 0.976 2 E CB 0.000 29.709 29.700 0.015 0.000 0.812 3 L N 2.524 123.750 121.223 0.006 0.000 2.261 3 L HA 0.377 4.717 4.340 -0.001 0.000 0.289 3 L C -1.091 175.791 176.870 0.020 0.000 1.059 3 L CA -0.628 54.218 54.840 0.010 0.000 0.816 3 L CB 0.667 42.737 42.059 0.018 0.000 1.191 3 L HN 0.287 nan 8.230 nan 0.000 0.431 4 V N 6.172 126.102 119.914 0.025 0.000 2.394 4 V HA 0.377 4.496 4.120 -0.001 0.000 0.282 4 V C 0.291 176.410 176.094 0.041 0.000 1.031 4 V CA -0.558 61.764 62.300 0.037 0.000 0.881 4 V CB 1.537 33.382 31.823 0.037 0.000 0.982 4 V HN 0.664 nan 8.190 nan 0.000 0.451 5 M N 3.879 123.508 119.600 0.049 0.000 2.066 5 M HA 0.356 4.836 4.480 -0.001 0.000 0.340 5 M C -0.178 176.168 176.300 0.076 0.000 1.053 5 M CA -0.043 55.287 55.300 0.050 0.000 0.983 5 M CB 1.070 33.689 32.600 0.032 0.000 1.520 5 M HN 0.547 nan 8.290 nan 0.000 0.428 6 T N 4.153 118.754 114.554 0.078 0.000 2.770 6 T HA 0.419 4.768 4.350 -0.001 0.000 0.297 6 T C 0.176 174.940 174.700 0.108 0.000 0.997 6 T CA -0.525 61.626 62.100 0.085 0.000 0.949 6 T CB 0.981 69.891 68.868 0.070 0.000 0.941 6 T HN 0.495 nan 8.240 nan 0.000 0.457 7 Q N 1.704 121.577 119.800 0.121 0.000 2.230 7 Q HA 0.676 5.016 4.340 -0.001 0.000 0.253 7 Q C -0.352 175.722 176.000 0.123 0.000 0.919 7 Q CA -0.736 55.161 55.803 0.157 0.000 0.908 7 Q CB 1.804 30.654 28.738 0.186 0.000 1.245 7 Q HN 0.583 nan 8.270 nan 0.000 0.437 8 S N 2.080 117.857 115.700 0.129 0.000 2.572 8 S HA 0.537 5.007 4.470 -0.001 0.000 0.274 8 S C -2.691 171.957 174.600 0.080 0.000 1.150 8 S CA -1.289 56.964 58.200 0.087 0.000 0.944 8 S CB 1.433 64.675 63.200 0.069 0.000 1.071 8 S HN 0.383 nan 8.310 nan 0.000 0.479 9 P HA 0.345 nan 4.420 nan 0.000 0.279 9 P C 0.516 177.847 177.300 0.051 0.000 1.276 9 P CA -0.658 62.468 63.100 0.043 0.000 0.801 9 P CB 0.865 32.581 31.700 0.026 0.000 1.127 10 L N -0.933 120.311 121.223 0.034 0.000 2.249 10 L HA 0.083 4.422 4.340 -0.001 0.000 0.207 10 L C 1.487 178.368 176.870 0.019 0.000 1.090 10 L CA 1.051 55.907 54.840 0.028 0.000 0.802 10 L CB -0.166 41.900 42.059 0.011 0.000 0.947 10 L HN 0.389 nan 8.230 nan 0.000 0.453 11 S N 0.130 115.838 115.700 0.012 0.000 2.502 11 S HA 0.550 5.019 4.470 -0.001 0.000 0.304 11 S C -1.101 173.519 174.600 0.033 0.000 1.097 11 S CA -0.530 57.679 58.200 0.016 0.000 1.045 11 S CB 1.579 64.767 63.200 -0.020 0.000 1.019 11 S HN 0.028 nan 8.310 nan 0.000 0.481 12 L N 6.870 128.128 121.223 0.057 0.000 2.454 12 L HA 0.614 4.954 4.340 -0.001 0.000 0.258 12 L C -2.822 174.097 176.870 0.081 0.000 1.025 12 L CA -1.799 53.074 54.840 0.055 0.000 0.901 12 L CB 1.330 43.409 42.059 0.033 0.000 1.210 12 L HN 0.396 nan 8.230 nan 0.000 0.457 13 P HA 0.316 nan 4.420 nan 0.000 0.271 13 P C -1.210 176.148 177.300 0.096 0.000 1.216 13 P CA 0.028 63.218 63.100 0.150 0.000 0.771 13 P CB 1.482 33.313 31.700 0.218 0.000 0.864 14 V N 2.595 122.557 119.914 0.081 0.000 3.087 14 V HA 0.462 4.582 4.120 -0.001 0.000 0.306 14 V C -0.925 175.185 176.094 0.026 0.000 1.187 14 V CA -0.491 61.834 62.300 0.040 0.000 0.999 14 V CB 2.599 34.434 31.823 0.020 0.000 1.049 14 V HN 0.403 nan 8.190 nan 0.000 0.431 15 S N 4.765 120.469 115.700 0.007 0.000 2.541 15 S HA 0.640 5.110 4.470 -0.001 0.000 0.283 15 S C -0.388 174.206 174.600 -0.010 0.000 1.196 15 S CA -0.517 57.679 58.200 -0.005 0.000 1.062 15 S CB 1.264 64.458 63.200 -0.010 0.000 1.009 15 S HN 0.661 nan 8.310 nan 0.000 0.502 16 L N 2.467 123.684 121.223 -0.011 0.000 2.540 16 L HA 0.254 4.594 4.340 -0.001 0.000 0.276 16 L C 1.546 178.404 176.870 -0.021 0.000 1.212 16 L CA 0.672 55.504 54.840 -0.013 0.000 0.893 16 L CB -0.297 41.756 42.059 -0.010 0.000 1.138 16 L HN 1.096 nan 8.230 nan 0.000 0.491 17 G N 1.535 110.316 108.800 -0.031 0.000 2.232 17 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.226 17 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.226 17 G C 0.105 174.979 174.900 -0.043 0.000 0.996 17 G CA -0.236 44.842 45.100 -0.036 0.000 0.626 17 G HN 0.593 nan 8.290 nan 0.000 0.509 18 D N 1.017 121.392 120.400 -0.041 0.000 2.387 18 D HA 0.503 5.143 4.640 -0.001 0.000 0.251 18 D C 0.803 177.064 176.300 -0.066 0.000 1.141 18 D CA -0.032 53.941 54.000 -0.045 0.000 0.987 18 D CB 0.469 41.250 40.800 -0.031 0.000 1.116 18 D HN 0.498 nan 8.370 nan 0.000 0.491 19 Q N -0.182 119.578 119.800 -0.067 0.000 2.235 19 Q HA 0.632 4.972 4.340 -0.001 0.000 0.250 19 Q C -0.818 175.128 176.000 -0.091 0.000 0.909 19 Q CA -0.704 55.046 55.803 -0.090 0.000 0.910 19 Q CB 1.691 30.382 28.738 -0.077 0.000 1.223 19 Q HN 0.408 nan 8.270 nan 0.000 0.432 20 A N 1.439 124.183 122.820 -0.126 0.000 2.414 20 A HA 0.695 5.014 4.320 -0.001 0.000 0.306 20 A C -1.040 176.450 177.584 -0.157 0.000 1.054 20 A CA -0.592 51.367 52.037 -0.129 0.000 0.724 20 A CB 2.165 21.075 19.000 -0.149 0.000 1.267 20 A HN 0.495 nan 8.150 nan 0.000 0.418 21 S N 1.334 116.956 115.700 -0.130 0.000 2.614 21 S HA 0.697 5.166 4.470 -0.001 0.000 0.288 21 S C -1.159 173.374 174.600 -0.111 0.000 1.137 21 S CA -0.434 57.687 58.200 -0.132 0.000 0.992 21 S CB 0.330 63.480 63.200 -0.082 0.000 1.026 21 S HN 0.541 nan 8.310 nan 0.000 0.486 22 I N 3.277 123.754 120.570 -0.155 0.000 2.406 22 I HA 0.402 4.571 4.170 -0.001 0.000 0.290 22 I C 0.153 176.324 176.117 0.090 0.000 0.999 22 I CA -0.590 60.675 61.300 -0.058 0.000 1.124 22 I CB 2.057 39.981 38.000 -0.126 0.000 1.289 22 I HN 0.526 nan 8.210 nan 0.000 0.441 23 S N 5.225 121.033 115.700 0.180 0.000 2.541 23 S HA 0.541 5.011 4.470 -0.001 0.000 0.283 23 S C -0.881 173.934 174.600 0.358 0.000 1.196 23 S CA -0.387 57.964 58.200 0.251 0.000 1.062 23 S CB 1.237 64.522 63.200 0.142 0.000 1.009 23 S HN 0.779 nan 8.310 nan 0.000 0.502 24 c N 6.218 125.054 118.600 0.392 0.000 2.505 24 c HA 0.674 5.243 4.570 -0.001 0.000 0.342 24 c C -0.888 173.357 174.090 0.258 0.000 1.121 24 c CA -0.576 55.920 56.329 0.279 0.000 1.306 24 c CB -0.048 42.531 42.510 0.116 0.000 1.897 24 c HN 1.049 nan 8.230 nan 0.000 0.446 25 R N 3.757 124.359 120.500 0.170 0.000 2.599 25 R HA 0.673 5.013 4.340 -0.001 0.000 0.295 25 R C -0.361 176.009 176.300 0.118 0.000 0.963 25 R CA -0.211 55.974 56.100 0.141 0.000 0.883 25 R CB 2.335 32.684 30.300 0.082 0.000 1.171 25 R HN 0.850 nan 8.270 nan 0.000 0.450 26 S N -0.106 115.672 115.700 0.132 0.000 2.608 26 S HA 0.133 4.602 4.470 -0.001 0.000 0.291 26 S C 1.033 175.672 174.600 0.066 0.000 1.146 26 S CA -0.785 57.472 58.200 0.094 0.000 1.043 26 S CB 1.837 65.107 63.200 0.117 0.000 1.037 26 S HN 0.674 nan 8.310 nan 0.000 0.520 27 S N 0.213 115.941 115.700 0.046 0.000 2.507 27 S HA -0.012 4.458 4.470 -0.001 0.000 0.235 27 S C 0.543 175.157 174.600 0.023 0.000 0.988 27 S CA 0.307 58.524 58.200 0.029 0.000 0.944 27 S CB -0.836 62.376 63.200 0.020 0.000 0.762 27 S HN 0.959 nan 8.310 nan 0.000 0.526 28 Q N -0.202 119.622 119.800 0.039 0.000 2.482 28 Q HA 0.570 4.910 4.340 -0.001 0.000 0.286 28 Q C -0.953 175.101 176.000 0.090 0.000 1.007 28 Q CA -0.847 54.978 55.803 0.036 0.000 0.801 28 Q CB 1.117 29.848 28.738 -0.012 0.000 1.455 28 Q HN -0.010 nan 8.270 nan 0.000 0.398 29 S N 0.768 116.522 115.700 0.090 0.000 2.558 29 S HA 0.059 4.528 4.470 -0.001 0.000 0.293 29 S C 0.610 175.327 174.600 0.195 0.000 1.292 29 S CA -0.139 58.137 58.200 0.126 0.000 1.063 29 S CB 0.017 63.270 63.200 0.089 0.000 0.831 29 S HN 0.582 nan 8.310 nan 0.000 0.499 30 L N 4.820 126.143 121.223 0.166 0.000 2.628 30 L HA 0.225 4.565 4.340 -0.001 0.000 0.229 30 L C -0.023 176.829 176.870 -0.030 0.000 1.137 30 L CA -0.245 54.621 54.840 0.043 0.000 0.909 30 L CB 0.133 42.176 42.059 -0.027 0.000 1.137 30 L HN 0.405 nan 8.230 nan 0.000 0.470 31 V N 1.241 121.178 119.914 0.038 0.000 2.421 31 V HA -0.031 4.089 4.120 -0.001 0.000 0.271 31 V C 0.657 176.739 176.094 -0.020 0.000 1.031 31 V CA -0.101 62.191 62.300 -0.013 0.000 1.032 31 V CB -0.045 31.785 31.823 0.012 0.000 1.009 31 V HN 0.254 nan 8.190 nan 0.000 0.477 32 H N 4.021 122.966 119.070 -0.208 0.000 2.607 32 H HA 0.078 4.633 4.556 -0.001 0.000 0.367 32 H C 1.461 176.755 175.328 -0.057 0.000 1.181 32 H CA 0.329 56.282 56.048 -0.158 0.000 1.402 32 H CB 1.516 31.164 29.762 -0.189 0.000 1.474 32 H HN 0.739 nan 8.280 nan 0.000 0.596 33 S N 1.370 116.688 115.700 -0.637 0.000 2.469 33 S HA -0.193 4.277 4.470 -0.001 0.000 0.238 33 S C 1.951 176.451 174.600 -0.168 0.000 0.998 33 S CA 1.067 59.059 58.200 -0.347 0.000 0.957 33 S CB -0.394 62.598 63.200 -0.346 0.000 0.764 33 S HN 0.626 nan 8.310 nan 0.000 0.514 34 S N 0.488 116.173 115.700 -0.027 0.000 2.522 34 S HA 0.399 4.868 4.470 -0.001 0.000 0.227 34 S C 1.723 176.365 174.600 0.070 0.000 0.986 34 S CA 0.581 58.873 58.200 0.155 0.000 0.929 34 S CB -0.603 62.839 63.200 0.404 0.000 0.769 34 S HN 1.361 nan 8.310 nan 0.000 0.529 35 G N 1.138 109.946 108.800 0.013 0.000 2.213 35 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.236 35 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.236 35 G C -0.092 174.768 174.900 -0.067 0.000 0.991 35 G CA -0.084 45.005 45.100 -0.019 0.000 0.629 35 G HN 0.533 nan 8.290 nan 0.000 0.517 36 N N 0.614 119.230 118.700 -0.141 0.000 2.493 36 N HA 0.536 5.275 4.740 -0.001 0.000 0.275 36 N C -0.632 174.569 175.510 -0.516 0.000 1.186 36 N CA 0.357 53.210 53.050 -0.328 0.000 0.978 36 N CB 1.115 39.322 38.487 -0.466 0.000 1.184 36 N HN 0.092 nan 8.380 nan 0.000 0.487 37 T N 1.948 116.233 114.554 -0.449 0.000 2.842 37 T HA 0.241 4.591 4.350 -0.001 0.000 0.308 37 T C -0.490 173.938 174.700 -0.453 0.000 1.041 37 T CA -0.364 61.511 62.100 -0.376 0.000 0.964 37 T CB -0.228 68.576 68.868 -0.107 0.000 0.972 37 T HN 0.238 nan 8.240 nan 0.000 0.460 38 Y N 3.661 123.797 120.300 -0.272 0.000 2.735 38 Y HA 0.344 4.894 4.550 -0.001 0.000 0.354 38 Y C 0.278 175.643 175.900 -0.891 0.000 1.288 38 Y CA -1.212 56.609 58.100 -0.464 0.000 1.836 38 Y CB -0.081 38.196 38.460 -0.305 0.000 1.920 38 Y HN 0.356 nan 8.280 nan 0.000 0.438 39 L N 4.323 125.052 121.223 -0.823 0.000 2.305 39 L HA 0.500 4.840 4.340 -0.001 0.000 0.284 39 L C -1.117 175.279 176.870 -0.790 0.000 1.013 39 L CA -0.255 54.029 54.840 -0.927 0.000 0.819 39 L CB 0.660 41.974 42.059 -1.241 0.000 1.227 39 L HN 0.421 nan 8.230 nan 0.000 0.417 40 H N 3.230 122.133 119.070 -0.278 0.000 2.797 40 H HA 0.405 4.961 4.556 -0.001 0.000 0.372 40 H C -1.558 173.591 175.328 -0.299 0.000 1.168 40 H CA -0.472 55.477 56.048 -0.165 0.000 1.163 40 H CB 1.472 31.215 29.762 -0.031 0.000 1.778 40 H HN 0.596 nan 8.280 nan 0.000 0.551 41 W N 1.069 122.365 121.300 -0.006 0.000 2.656 41 W HA 0.432 5.092 4.660 -0.001 0.000 0.327 41 W C -0.973 175.451 176.519 -0.158 0.000 1.041 41 W CA -0.514 56.862 57.345 0.051 0.000 1.229 41 W CB 1.074 30.603 29.460 0.116 0.000 1.397 41 W HN 0.385 nan 8.180 nan 0.000 0.479 42 Y N 2.794 123.373 120.300 0.465 0.000 2.509 42 Y HA 0.664 5.214 4.550 -0.001 0.000 0.341 42 Y C -0.456 175.589 175.900 0.243 0.000 1.038 42 Y CA -1.367 56.904 58.100 0.285 0.000 1.089 42 Y CB 1.766 40.370 38.460 0.240 0.000 1.241 42 Y HN 0.188 nan 8.280 nan 0.000 0.468 43 L N 2.848 124.182 121.223 0.185 0.000 2.362 43 L HA 0.553 4.892 4.340 -0.001 0.000 0.275 43 L C -1.157 175.702 176.870 -0.017 0.000 0.998 43 L CA -0.568 54.180 54.840 -0.154 0.000 0.820 43 L CB 1.907 43.748 42.059 -0.364 0.000 1.270 43 L HN 0.734 nan 8.230 nan 0.000 0.415 44 Q N 4.145 123.934 119.800 -0.018 0.000 2.310 44 Q HA 0.496 4.835 4.340 -0.001 0.000 0.270 44 Q C -1.402 174.599 176.000 0.001 0.000 1.025 44 Q CA -0.715 55.115 55.803 0.044 0.000 0.772 44 Q CB 1.573 30.405 28.738 0.157 0.000 1.253 44 Q HN 0.710 nan 8.270 nan 0.000 0.450 45 K N 3.715 124.116 120.400 0.001 0.000 2.123 45 K HA 0.496 4.816 4.320 -0.001 0.000 0.248 45 K C -2.512 174.099 176.600 0.019 0.000 0.969 45 K CA -2.045 54.247 56.287 0.008 0.000 0.882 45 K CB 0.988 33.493 32.500 0.009 0.000 1.080 45 K HN 0.453 nan 8.250 nan 0.000 0.441 46 P HA -0.130 nan 4.420 nan 0.000 0.261 46 P C 0.618 177.927 177.300 0.016 0.000 1.173 46 P CA 1.226 64.341 63.100 0.026 0.000 0.760 46 P CB 0.286 32.003 31.700 0.029 0.000 0.783 47 G N 1.776 110.583 108.800 0.013 0.000 2.257 47 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.267 47 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.267 47 G C 0.202 175.099 174.900 -0.004 0.000 0.984 47 G CA 0.082 45.184 45.100 0.004 0.000 0.626 47 G HN 0.589 nan 8.290 nan 0.000 0.540 48 Q N 0.275 120.073 119.800 -0.003 0.000 2.193 48 Q HA 0.642 4.981 4.340 -0.001 0.000 0.246 48 Q C 0.066 176.052 176.000 -0.024 0.000 0.959 48 Q CA -0.356 55.441 55.803 -0.009 0.000 0.904 48 Q CB 1.354 30.091 28.738 -0.000 0.000 1.238 48 Q HN 0.273 nan 8.270 nan 0.000 0.469 49 S N 1.681 117.360 115.700 -0.035 0.000 2.617 49 S HA 0.326 4.796 4.470 -0.001 0.000 0.269 49 S C -2.259 172.309 174.600 -0.053 0.000 1.292 49 S CA -1.062 57.099 58.200 -0.065 0.000 1.010 49 S CB 0.405 63.563 63.200 -0.070 0.000 0.944 49 S HN 0.371 nan 8.310 nan 0.000 0.536 50 P HA 0.233 nan 4.420 nan 0.000 0.269 50 P C -0.814 176.509 177.300 0.039 0.000 1.215 50 P CA -0.153 62.925 63.100 -0.038 0.000 0.780 50 P CB 0.399 31.981 31.700 -0.197 0.000 0.898 51 K N 1.349 121.839 120.400 0.150 0.000 2.378 51 K HA 0.417 4.737 4.320 -0.001 0.000 0.252 51 K C -0.893 175.836 176.600 0.216 0.000 0.931 51 K CA -1.131 55.247 56.287 0.152 0.000 0.794 51 K CB 1.709 34.257 32.500 0.081 0.000 1.181 51 K HN 0.248 nan 8.250 nan 0.000 0.425 52 L N 3.913 125.169 121.223 0.053 0.000 2.455 52 L HA 0.068 4.407 4.340 -0.001 0.000 0.272 52 L C 0.120 176.894 176.870 -0.160 0.000 1.174 52 L CA 0.705 55.341 54.840 -0.340 0.000 0.869 52 L CB 0.130 41.745 42.059 -0.739 0.000 1.130 52 L HN 0.775 nan 8.230 nan 0.000 0.474 53 L N 4.817 125.957 121.223 -0.138 0.000 2.519 53 L HA 0.319 4.658 4.340 -0.001 0.000 0.194 53 L C -0.159 176.758 176.870 0.078 0.000 1.072 53 L CA 0.002 54.824 54.840 -0.030 0.000 0.845 53 L CB 0.325 42.335 42.059 -0.081 0.000 1.138 53 L HN 0.445 nan 8.230 nan 0.000 0.487 54 I N -0.174 120.463 120.570 0.113 0.000 2.582 54 I HA 0.258 4.428 4.170 -0.001 0.000 0.292 54 I C -1.123 175.125 176.117 0.219 0.000 1.066 54 I CA -0.623 60.782 61.300 0.175 0.000 1.053 54 I CB 1.624 39.772 38.000 0.247 0.000 1.241 54 I HN 0.028 nan 8.210 nan 0.000 0.421 55 Y N 2.874 123.267 120.300 0.155 0.000 2.446 55 Y HA 0.593 5.142 4.550 -0.001 0.000 0.345 55 Y C 0.167 176.250 175.900 0.305 0.000 0.984 55 Y CA -1.455 56.793 58.100 0.247 0.000 1.058 55 Y CB 1.404 39.863 38.460 -0.002 0.000 1.220 55 Y HN 0.586 nan 8.280 nan 0.000 0.455 56 K N 3.536 124.239 120.400 0.506 0.000 3.393 56 K HA -0.223 4.097 4.320 -0.001 0.000 0.272 56 K C 0.306 176.920 176.600 0.022 0.000 1.004 56 K CA 0.759 57.150 56.287 0.173 0.000 0.764 56 K CB -1.491 31.160 32.500 0.252 0.000 1.373 56 K HN 0.942 nan 8.250 nan 0.000 0.458 57 V N -2.948 116.968 119.914 0.004 0.000 0.489 57 V HA -0.470 3.649 4.120 -0.001 0.000 0.092 57 V C 1.238 177.425 176.094 0.155 0.000 2.367 57 V CA 2.687 65.046 62.300 0.099 0.000 3.630 57 V CB -1.422 30.492 31.823 0.152 0.000 0.914 57 V HN 0.894 nan 8.190 nan 0.000 0.957 58 S N -1.747 113.980 115.700 0.045 0.000 2.817 58 S HA 0.261 4.730 4.470 -0.001 0.000 0.262 58 S C 0.065 174.617 174.600 -0.080 0.000 1.051 58 S CA -0.033 58.178 58.200 0.018 0.000 1.185 58 S CB 0.137 63.356 63.200 0.031 0.000 1.152 58 S HN 0.662 nan 8.310 nan 0.000 0.653 59 N N 2.948 121.491 118.700 -0.263 0.000 2.408 59 N HA 0.237 4.976 4.740 -0.001 0.000 0.257 59 N C -0.574 174.749 175.510 -0.311 0.000 1.064 59 N CA -0.113 52.662 53.050 -0.458 0.000 0.952 59 N CB 0.862 38.660 38.487 -1.148 0.000 1.093 59 N HN 0.337 nan 8.380 nan 0.000 0.490 60 R N 1.548 122.014 120.500 -0.057 0.000 2.442 60 R HA 0.103 4.443 4.340 -0.001 0.000 0.291 60 R C 0.222 176.665 176.300 0.238 0.000 1.069 60 R CA -0.198 55.955 56.100 0.088 0.000 1.022 60 R CB 0.401 30.753 30.300 0.086 0.000 0.976 60 R HN 0.402 nan 8.270 nan 0.000 0.443 61 F N 1.159 121.201 119.950 0.152 0.000 2.399 61 F HA 0.071 4.597 4.527 -0.001 0.000 0.313 61 F C 0.377 176.240 175.800 0.104 0.000 1.202 61 F CA -0.253 57.871 58.000 0.206 0.000 1.192 61 F CB 0.863 39.942 39.000 0.132 0.000 1.256 61 F HN 0.400 nan 8.300 nan 0.000 0.558 62 S N 1.954 117.099 115.700 -0.924 0.000 2.575 62 S HA 0.336 4.805 4.470 -0.001 0.000 0.295 62 S C 0.917 175.332 174.600 -0.310 0.000 1.267 62 S CA 0.721 58.547 58.200 -0.625 0.000 1.074 62 S CB -0.252 62.446 63.200 -0.836 0.000 0.829 62 S HN 1.337 nan 8.310 nan 0.000 0.497 63 G N 1.809 110.529 108.800 -0.133 0.000 2.179 63 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.260 63 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.260 63 G C 0.098 175.009 174.900 0.019 0.000 0.977 63 G CA 0.005 45.080 45.100 -0.042 0.000 0.641 63 G HN 0.755 nan 8.290 nan 0.000 0.533 64 V N 3.807 123.741 119.914 0.034 0.000 2.408 64 V HA 0.398 4.518 4.120 -0.001 0.000 0.267 64 V C -0.667 175.510 176.094 0.139 0.000 1.047 64 V CA -1.171 61.169 62.300 0.065 0.000 0.937 64 V CB 1.091 32.938 31.823 0.039 0.000 0.999 64 V HN 0.319 nan 8.190 nan 0.000 0.472 65 P HA 0.071 nan 4.420 nan 0.000 0.269 65 P C 0.090 177.529 177.300 0.232 0.000 1.217 65 P CA -0.155 63.075 63.100 0.217 0.000 0.783 65 P CB 0.990 32.831 31.700 0.234 0.000 0.898 66 D N 1.144 121.617 120.400 0.122 0.000 2.350 66 D HA -0.112 4.527 4.640 -0.001 0.000 0.216 66 D C 1.832 178.160 176.300 0.047 0.000 0.968 66 D CA 0.816 54.867 54.000 0.085 0.000 0.894 66 D CB -0.115 40.710 40.800 0.042 0.000 0.909 66 D HN 0.570 nan 8.370 nan 0.000 0.520 67 R N -0.039 120.459 120.500 -0.002 0.000 2.285 67 R HA -0.027 4.312 4.340 -0.001 0.000 0.213 67 R C 0.242 176.392 176.300 -0.250 0.000 1.068 67 R CA 0.366 56.372 56.100 -0.157 0.000 1.004 67 R CB -0.427 29.719 30.300 -0.256 0.000 0.873 67 R HN -0.031 nan 8.270 nan 0.000 0.467 68 F N 1.973 121.911 119.950 -0.020 0.000 2.410 68 F HA 0.309 4.835 4.527 -0.001 0.000 0.349 68 F C 0.264 176.033 175.800 -0.052 0.000 1.117 68 F CA -0.432 57.542 58.000 -0.043 0.000 1.104 68 F CB 1.762 40.764 39.000 0.003 0.000 1.122 68 F HN 0.048 nan 8.300 nan 0.000 0.483 69 S N 1.727 117.471 115.700 0.073 0.000 2.548 69 S HA 0.865 5.335 4.470 -0.001 0.000 0.276 69 S C -0.698 173.884 174.600 -0.030 0.000 1.129 69 S CA -0.832 57.383 58.200 0.023 0.000 0.931 69 S CB 1.575 64.773 63.200 -0.004 0.000 1.068 69 S HN 0.902 nan 8.310 nan 0.000 0.480 70 G N 0.901 109.705 108.800 0.005 0.000 2.448 70 G HA2 0.754 4.714 3.960 -0.001 0.000 0.324 70 G HA3 0.754 4.714 3.960 -0.001 0.000 0.324 70 G C -0.500 174.462 174.900 0.104 0.000 1.203 70 G CA -0.441 44.680 45.100 0.035 0.000 0.954 70 G HN 1.582 nan 8.290 nan 0.000 0.480 71 S N -0.448 115.352 115.700 0.166 0.000 2.688 71 S HA 0.961 5.431 4.470 -0.001 0.000 0.275 71 S C 0.026 174.769 174.600 0.239 0.000 1.175 71 S CA 0.101 58.394 58.200 0.156 0.000 0.818 71 S CB 1.559 64.802 63.200 0.071 0.000 1.157 71 S HN 2.614 nan 8.310 nan 0.000 0.482 72 G N -0.166 108.705 108.800 0.119 0.000 2.408 72 G HA2 0.460 4.419 3.960 -0.001 0.000 0.682 72 G HA3 0.460 4.419 3.960 -0.001 0.000 0.682 72 G C -0.528 174.302 174.900 -0.117 0.000 1.303 72 G CA 0.238 45.307 45.100 -0.052 0.000 0.966 72 G HN 2.484 nan 8.290 nan 0.000 0.560 73 S N -1.629 113.754 115.700 -0.528 0.000 2.597 73 S HA 0.870 5.339 4.470 -0.001 0.000 0.274 73 S C 1.210 175.537 174.600 -0.455 0.000 1.132 73 S CA 0.715 58.742 58.200 -0.287 0.000 0.835 73 S CB 1.181 64.327 63.200 -0.090 0.000 1.092 73 S HN 3.122 nan 8.310 nan 0.000 0.457 74 G N 1.834 110.573 108.800 -0.101 0.000 2.846 74 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.317 74 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.317 74 G C 0.971 175.867 174.900 -0.008 0.000 1.210 74 G CA 1.828 46.903 45.100 -0.041 0.000 0.972 74 G HN 2.339 nan 8.290 nan 0.000 0.567 75 T N -2.171 112.291 114.554 -0.153 0.000 3.003 75 T HA 0.467 4.816 4.350 -0.001 0.000 0.261 75 T C 0.194 174.783 174.700 -0.185 0.000 1.003 75 T CA 1.179 63.258 62.100 -0.035 0.000 0.917 75 T CB 0.743 69.609 68.868 -0.003 0.000 1.084 75 T HN 0.630 nan 8.240 nan 0.000 0.522 76 D N 0.309 120.366 120.400 -0.572 0.000 2.408 76 D HA 0.574 5.214 4.640 -0.001 0.000 0.243 76 D C -1.340 174.470 176.300 -0.816 0.000 1.075 76 D CA -0.625 53.102 54.000 -0.456 0.000 0.832 76 D CB 0.829 41.483 40.800 -0.244 0.000 1.162 76 D HN 0.160 nan 8.370 nan 0.000 0.515 77 F N 1.175 121.193 119.950 0.113 0.000 2.603 77 F HA 0.632 5.159 4.527 -0.000 0.000 0.317 77 F C 0.134 176.115 175.800 0.301 0.000 1.066 77 F CA -0.717 57.404 58.000 0.201 0.000 0.941 77 F CB 2.677 41.808 39.000 0.219 0.000 1.291 77 F HN 0.035 nan 8.300 nan 0.000 0.472 78 T N 2.565 117.398 114.554 0.466 0.000 2.952 78 T HA 0.547 4.897 4.350 -0.001 0.000 0.305 78 T C -1.842 172.850 174.700 -0.013 0.000 1.064 78 T CA -0.481 61.761 62.100 0.236 0.000 1.008 78 T CB 1.959 70.876 68.868 0.083 0.000 1.078 78 T HN 0.473 nan 8.240 nan 0.000 0.459 79 L N 2.662 123.621 121.223 -0.440 0.000 2.322 79 L HA 0.798 5.138 4.340 -0.001 0.000 0.281 79 L C -0.590 176.024 176.870 -0.428 0.000 1.014 79 L CA 0.218 54.590 54.840 -0.780 0.000 0.815 79 L CB 1.712 42.757 42.059 -1.692 0.000 1.247 79 L HN 0.666 nan 8.230 nan 0.000 0.421 80 T N 6.118 120.503 114.554 -0.282 0.000 2.876 80 T HA 0.630 4.979 4.350 -0.001 0.000 0.289 80 T C -0.487 174.073 174.700 -0.234 0.000 1.014 80 T CA -0.205 61.764 62.100 -0.218 0.000 0.986 80 T CB 1.189 69.972 68.868 -0.141 0.000 1.021 80 T HN 0.438 nan 8.240 nan 0.000 0.458 81 I N 2.742 123.142 120.570 -0.283 0.000 2.382 81 I HA 0.205 4.374 4.170 -0.001 0.000 0.285 81 I C 1.562 177.515 176.117 -0.274 0.000 1.007 81 I CA -0.617 60.442 61.300 -0.402 0.000 1.142 81 I CB 1.877 39.602 38.000 -0.459 0.000 1.289 81 I HN 0.778 nan 8.210 nan 0.000 0.453 82 S N 5.991 121.545 115.700 -0.245 0.000 2.368 82 S HA -0.130 4.339 4.470 -0.001 0.000 0.225 82 S C 0.891 175.406 174.600 -0.141 0.000 1.030 82 S CA 0.655 58.759 58.200 -0.159 0.000 0.999 82 S CB -0.110 63.015 63.200 -0.125 0.000 0.844 82 S HN 0.800 nan 8.310 nan 0.000 0.459 83 R N 0.269 120.669 120.500 -0.166 0.000 2.631 83 R HA 0.610 4.950 4.340 -0.001 0.000 0.289 83 R C -1.694 174.523 176.300 -0.138 0.000 1.303 83 R CA -0.723 55.303 56.100 -0.122 0.000 0.989 83 R CB 0.915 31.163 30.300 -0.087 0.000 1.208 83 R HN 0.029 nan 8.270 nan 0.000 0.461 84 V N 3.393 123.236 119.914 -0.120 0.000 2.599 84 V HA 0.024 4.143 4.120 -0.001 0.000 0.300 84 V C 0.454 176.521 176.094 -0.045 0.000 1.034 84 V CA 0.528 62.772 62.300 -0.093 0.000 1.115 84 V CB 0.502 32.291 31.823 -0.056 0.000 0.934 84 V HN 0.755 nan 8.190 nan 0.000 0.485 85 E N 2.975 123.163 120.200 -0.019 0.000 2.263 85 E HA 0.562 4.911 4.350 -0.001 0.000 0.264 85 E C 0.963 177.589 176.600 0.043 0.000 0.923 85 E CA -0.376 56.031 56.400 0.011 0.000 0.802 85 E CB 1.919 31.629 29.700 0.018 0.000 1.228 85 E HN 0.576 nan 8.360 nan 0.000 0.417 86 A N 1.891 124.733 122.820 0.037 0.000 1.958 86 A HA -0.256 4.064 4.320 -0.001 0.000 0.221 86 A C 1.797 179.421 177.584 0.068 0.000 1.178 86 A CA 2.032 54.096 52.037 0.044 0.000 0.642 86 A CB -0.638 18.379 19.000 0.028 0.000 0.816 86 A HN 0.725 nan 8.150 nan 0.000 0.453 87 E N -0.313 119.934 120.200 0.079 0.000 2.478 87 E HA -0.147 4.202 4.350 -0.001 0.000 0.198 87 E C 0.061 176.753 176.600 0.152 0.000 1.046 87 E CA 1.085 57.544 56.400 0.098 0.000 0.870 87 E CB -0.333 29.424 29.700 0.096 0.000 0.818 87 E HN 0.573 nan 8.360 nan 0.000 0.527 88 D N 1.070 121.585 120.400 0.190 0.000 2.348 88 D HA 0.112 4.751 4.640 -0.001 0.000 0.211 88 D C 0.736 177.219 176.300 0.304 0.000 0.998 88 D CA 0.089 54.283 54.000 0.324 0.000 0.873 88 D CB 0.230 41.215 40.800 0.309 0.000 0.925 88 D HN 0.206 nan 8.370 nan 0.000 0.524 89 L N 0.689 122.025 121.223 0.188 0.000 2.455 89 L HA 0.383 4.723 4.340 -0.001 0.000 0.272 89 L C 1.243 178.181 176.870 0.113 0.000 1.174 89 L CA 0.287 55.226 54.840 0.165 0.000 0.869 89 L CB 0.620 42.744 42.059 0.108 0.000 1.130 89 L HN 0.075 nan 8.230 nan 0.000 0.474 90 G N 2.248 111.114 108.800 0.110 0.000 2.351 90 G HA2 0.253 4.212 3.960 -0.001 0.000 0.279 90 G HA3 0.253 4.212 3.960 -0.001 0.000 0.279 90 G C -1.813 173.087 174.900 0.001 0.000 1.297 90 G CA -0.740 44.368 45.100 0.014 0.000 0.886 90 G HN 0.287 nan 8.290 nan 0.000 0.493 91 V N 0.878 120.739 119.914 -0.089 0.000 2.384 91 V HA 0.554 4.674 4.120 -0.001 0.000 0.287 91 V C -1.032 174.912 176.094 -0.249 0.000 1.020 91 V CA -0.562 61.666 62.300 -0.120 0.000 0.850 91 V CB 0.940 32.677 31.823 -0.143 0.000 0.987 91 V HN 0.557 nan 8.190 nan 0.000 0.436 92 Y N 4.230 124.482 120.300 -0.080 0.000 2.320 92 Y HA 0.590 5.140 4.550 -0.000 0.000 0.334 92 Y C -0.396 175.521 175.900 0.028 0.000 1.055 92 Y CA -0.285 57.877 58.100 0.104 0.000 1.143 92 Y CB 1.217 39.803 38.460 0.210 0.000 1.193 92 Y HN 0.534 nan 8.280 nan 0.000 0.477 93 Y N 1.889 122.502 120.300 0.521 0.000 2.376 93 Y HA 0.485 5.035 4.550 -0.001 0.000 0.340 93 Y C -0.012 176.128 175.900 0.401 0.000 0.965 93 Y CA -1.457 56.911 58.100 0.447 0.000 1.078 93 Y CB 1.252 39.961 38.460 0.415 0.000 1.193 93 Y HN 0.695 nan 8.280 nan 0.000 0.452 94 c N 1.810 120.534 118.600 0.206 0.000 2.364 94 c HA 0.834 5.404 4.570 -0.001 0.000 0.356 94 c C -0.663 173.454 174.090 0.044 0.000 1.201 94 c CA -1.169 54.931 56.329 -0.381 0.000 2.227 94 c CB 0.128 42.029 42.510 -1.016 0.000 2.387 94 c HN 0.780 nan 8.230 nan 0.000 0.546 95 F N 2.519 122.325 119.950 -0.240 0.000 2.591 95 F HA 0.620 5.146 4.527 -0.001 0.000 0.309 95 F C -0.924 174.678 175.800 -0.330 0.000 1.098 95 F CA -0.468 57.362 58.000 -0.283 0.000 0.937 95 F CB 1.831 40.695 39.000 -0.227 0.000 1.250 95 F HN 0.844 nan 8.300 nan 0.000 0.447 96 Q N 3.281 122.367 119.800 -1.189 0.000 2.337 96 Q HA 0.678 5.018 4.340 -0.001 0.000 0.266 96 Q C -0.513 174.780 176.000 -1.177 0.000 1.023 96 Q CA -0.649 54.578 55.803 -0.958 0.000 0.829 96 Q CB 1.874 30.282 28.738 -0.551 0.000 1.306 96 Q HN 0.862 nan 8.270 nan 0.000 0.449 97 G N 1.105 109.503 108.800 -0.669 0.000 3.651 97 G HA2 0.130 4.090 3.960 -0.001 0.000 0.279 97 G HA3 0.130 4.090 3.960 -0.001 0.000 0.279 97 G C 0.266 175.025 174.900 -0.236 0.000 1.024 97 G CA -0.173 44.683 45.100 -0.407 0.000 0.813 97 G HN 0.575 nan 8.290 nan 0.000 0.518 98 S N 0.211 115.776 115.700 -0.225 0.000 2.439 98 S HA 0.127 4.596 4.470 -0.001 0.000 0.224 98 S C 0.350 174.726 174.600 -0.372 0.000 1.029 98 S CA 0.326 58.393 58.200 -0.222 0.000 0.946 98 S CB 0.082 63.035 63.200 -0.412 0.000 0.797 98 S HN 0.444 nan 8.310 nan 0.000 0.504 99 H N 0.359 119.425 119.070 -0.007 0.000 2.924 99 H HA 0.378 4.933 4.556 -0.001 0.000 0.333 99 H C -0.898 174.409 175.328 -0.034 0.000 0.979 99 H CA -0.699 55.353 56.048 0.007 0.000 1.326 99 H CB 0.934 30.694 29.762 -0.003 0.000 1.600 99 H HN -0.090 nan 8.280 nan 0.000 0.520 100 V N 5.829 125.809 119.914 0.109 0.000 2.637 100 V HA 0.091 4.211 4.120 -0.001 0.000 0.296 100 V C -1.319 174.807 176.094 0.053 0.000 1.046 100 V CA -1.030 61.302 62.300 0.053 0.000 1.066 100 V CB 0.572 32.423 31.823 0.046 0.000 0.968 100 V HN 0.641 nan 8.190 nan 0.000 0.483 101 P HA 0.268 nan 4.420 nan 0.000 0.276 101 P C -0.565 176.739 177.300 0.008 0.000 1.235 101 P CA -0.410 62.709 63.100 0.031 0.000 0.772 101 P CB 0.695 32.418 31.700 0.039 0.000 0.871 102 L N 2.908 124.127 121.223 -0.007 0.000 2.490 102 L HA 0.205 4.545 4.340 -0.001 0.000 0.274 102 L C 1.164 177.999 176.870 -0.057 0.000 1.201 102 L CA 0.330 55.097 54.840 -0.121 0.000 0.869 102 L CB -0.109 41.931 42.059 -0.032 0.000 1.123 102 L HN 0.565 nan 8.230 nan 0.000 0.484 103 T N -1.008 113.406 114.554 -0.232 0.000 2.906 103 T HA 0.674 5.023 4.350 -0.001 0.000 0.295 103 T C -0.653 173.998 174.700 -0.081 0.000 1.075 103 T CA -0.745 61.333 62.100 -0.037 0.000 1.005 103 T CB 1.690 70.562 68.868 0.007 0.000 1.136 103 T HN 0.161 nan 8.240 nan 0.000 0.498 104 F N 0.024 120.081 119.950 0.177 0.000 2.523 104 F HA 0.710 5.237 4.527 -0.001 0.000 0.329 104 F C 1.246 177.138 175.800 0.153 0.000 1.061 104 F CA -0.492 57.639 58.000 0.217 0.000 0.967 104 F CB 1.651 40.735 39.000 0.139 0.000 1.218 104 F HN 0.998 nan 8.300 nan 0.000 0.480 105 G N -0.080 108.960 108.800 0.401 0.000 2.580 105 G HA2 0.434 4.394 3.960 -0.001 0.000 0.278 105 G HA3 0.434 4.394 3.960 -0.001 0.000 0.278 105 G C 0.518 175.631 174.900 0.355 0.000 1.212 105 G CA -0.193 45.073 45.100 0.277 0.000 0.939 105 G HN 0.863 nan 8.290 nan 0.000 0.513 106 A N -1.201 121.763 122.820 0.240 0.000 2.168 106 A HA 0.503 4.823 4.320 -0.001 0.000 0.215 106 A C 1.467 179.173 177.584 0.203 0.000 1.152 106 A CA 1.481 53.649 52.037 0.218 0.000 0.716 106 A CB -0.868 18.209 19.000 0.127 0.000 0.794 106 A HN 2.549 nan 8.150 nan 0.000 0.465 107 G N -2.273 106.583 108.800 0.093 0.000 2.907 107 G HA2 0.101 4.061 3.960 -0.001 0.000 0.686 107 G HA3 0.101 4.061 3.960 -0.001 0.000 0.686 107 G C -0.507 174.319 174.900 -0.124 0.000 1.115 107 G CA -0.339 44.548 45.100 -0.355 0.000 0.760 107 G HN 0.576 nan 8.290 nan 0.000 0.620 108 T N 2.239 116.753 114.554 -0.066 0.000 2.786 108 T HA 0.512 4.862 4.350 -0.001 0.000 0.283 108 T C 0.317 175.068 174.700 0.085 0.000 0.992 108 T CA -0.532 61.603 62.100 0.059 0.000 0.954 108 T CB 1.486 70.440 68.868 0.142 0.000 0.934 108 T HN 0.676 nan 8.240 nan 0.000 0.440 109 K N 3.843 124.281 120.400 0.063 0.000 2.267 109 K HA 0.375 4.694 4.320 -0.001 0.000 0.282 109 K C -0.654 176.030 176.600 0.140 0.000 1.078 109 K CA -0.741 55.602 56.287 0.094 0.000 0.903 109 K CB 0.319 32.855 32.500 0.061 0.000 1.111 109 K HN 0.327 nan 8.250 nan 0.000 0.475 110 L N 5.855 127.205 121.223 0.211 0.000 2.283 110 L HA 0.192 4.532 4.340 -0.001 0.000 0.287 110 L C -0.506 176.466 176.870 0.170 0.000 1.073 110 L CA 0.498 55.456 54.840 0.197 0.000 0.822 110 L CB 0.385 42.623 42.059 0.299 0.000 1.186 110 L HN 0.714 nan 8.230 nan 0.000 0.436 111 E N 3.776 124.068 120.200 0.153 0.000 2.359 111 E HA 0.455 4.804 4.350 -0.001 0.000 0.266 111 E C -1.211 175.472 176.600 0.138 0.000 0.920 111 E CA -1.218 55.279 56.400 0.162 0.000 0.788 111 E CB 1.629 31.469 29.700 0.232 0.000 1.279 111 E HN 0.354 nan 8.360 nan 0.000 0.438 112 L N 1.786 123.071 121.223 0.103 0.000 2.360 112 L HA 0.230 4.570 4.340 -0.001 0.000 0.276 112 L C 0.043 176.935 176.870 0.036 0.000 1.121 112 L CA 0.285 55.153 54.840 0.047 0.000 0.845 112 L CB 0.543 42.600 42.059 -0.005 0.000 1.143 112 L HN 0.594 nan 8.230 nan 0.000 0.452 113 K N 5.589 125.994 120.400 0.009 0.000 2.185 113 K HA 0.554 4.874 4.320 -0.001 0.000 0.271 113 K C -0.522 175.925 176.600 -0.255 0.000 1.013 113 K CA -0.515 55.745 56.287 -0.045 0.000 0.943 113 K CB 0.729 33.251 32.500 0.038 0.000 0.998 113 K HN 0.880 nan 8.250 nan 0.000 0.468 114 R N 0.826 120.994 120.500 -0.553 0.000 2.766 114 R HA 0.560 4.900 4.340 -0.001 0.000 0.270 114 R C -1.427 174.661 176.300 -0.353 0.000 1.035 114 R CA -1.051 54.775 56.100 -0.457 0.000 0.911 114 R CB 0.628 30.610 30.300 -0.529 0.000 1.243 114 R HN 0.490 nan 8.270 nan 0.000 0.460 115 A N 1.050 123.778 122.820 -0.152 0.000 2.445 115 A HA 0.216 4.535 4.320 -0.001 0.000 0.242 115 A C -0.553 177.104 177.584 0.122 0.000 1.075 115 A CA -0.180 51.859 52.037 0.003 0.000 0.777 115 A CB -0.117 18.893 19.000 0.016 0.000 1.013 115 A HN 0.651 nan 8.150 nan 0.000 0.493 116 D N 0.401 120.953 120.400 0.253 0.000 2.449 116 D HA 0.433 5.073 4.640 -0.001 0.000 0.236 116 D C 0.128 176.609 176.300 0.302 0.000 1.149 116 D CA 1.509 55.743 54.000 0.391 0.000 0.878 116 D CB 0.888 41.862 40.800 0.289 0.000 1.198 116 D HN 0.767 nan 8.370 nan 0.000 0.446 117 A N 0.917 123.959 122.820 0.370 0.000 2.459 117 A HA 0.665 4.984 4.320 -0.001 0.000 0.296 117 A C -0.439 177.266 177.584 0.202 0.000 1.039 117 A CA -0.679 51.504 52.037 0.243 0.000 0.698 117 A CB 1.417 20.535 19.000 0.197 0.000 1.261 117 A HN 0.549 nan 8.150 nan 0.000 0.405 118 A N 3.822 126.721 122.820 0.132 0.000 2.407 118 A HA 0.678 4.997 4.320 -0.001 0.000 0.248 118 A C -2.131 175.469 177.584 0.026 0.000 1.082 118 A CA -1.064 50.995 52.037 0.037 0.000 0.785 118 A CB -0.336 18.703 19.000 0.065 0.000 1.020 118 A HN 0.608 nan 8.150 nan 0.000 0.489 119 P HA 0.216 nan 4.420 nan 0.000 0.277 119 P C -0.559 176.781 177.300 0.067 0.000 1.240 119 P CA -0.058 63.089 63.100 0.078 0.000 0.798 119 P CB 0.822 32.450 31.700 -0.120 0.000 0.979 120 T N 1.741 116.366 114.554 0.118 0.000 2.738 120 T HA 0.288 4.638 4.350 -0.001 0.000 0.298 120 T C 0.120 174.885 174.700 0.108 0.000 0.962 120 T CA -0.280 61.875 62.100 0.092 0.000 0.972 120 T CB 0.176 69.101 68.868 0.096 0.000 0.928 120 T HN 0.088 nan 8.240 nan 0.000 0.474 121 V N 3.719 123.671 119.914 0.063 0.000 2.427 121 V HA 0.569 4.688 4.120 -0.001 0.000 0.286 121 V C 0.155 176.279 176.094 0.051 0.000 1.034 121 V CA -0.589 61.744 62.300 0.055 0.000 0.893 121 V CB 1.618 33.429 31.823 -0.020 0.000 0.982 121 V HN 0.902 nan 8.190 nan 0.000 0.452 122 S N 4.983 120.743 115.700 0.099 0.000 2.571 122 S HA 0.651 5.121 4.470 -0.001 0.000 0.284 122 S C -0.648 173.880 174.600 -0.119 0.000 1.128 122 S CA -0.385 57.813 58.200 -0.003 0.000 0.970 122 S CB 1.802 65.127 63.200 0.208 0.000 1.039 122 S HN 0.688 nan 8.310 nan 0.000 0.485 123 I N 2.861 123.225 120.570 -0.345 0.000 2.562 123 I HA 0.678 4.848 4.170 -0.001 0.000 0.301 123 I C -1.841 173.932 176.117 -0.574 0.000 1.003 123 I CA -1.095 60.085 61.300 -0.201 0.000 1.127 123 I CB 0.972 39.005 38.000 0.054 0.000 1.304 123 I HN 0.571 nan 8.210 nan 0.000 0.446 124 F N 7.184 127.143 119.950 0.016 0.000 2.539 124 F HA 0.521 5.047 4.527 -0.001 0.000 0.318 124 F C -2.218 173.419 175.800 -0.271 0.000 1.135 124 F CA -1.898 56.021 58.000 -0.136 0.000 0.915 124 F CB 1.645 40.569 39.000 -0.127 0.000 1.176 124 F HN 0.267 nan 8.300 nan 0.000 0.440 125 P HA 0.258 nan 4.420 nan 0.000 0.276 125 P C -2.739 174.369 177.300 -0.319 0.000 1.261 125 P CA -1.698 60.971 63.100 -0.719 0.000 0.800 125 P CB 0.272 31.273 31.700 -1.166 0.000 1.066 126 P HA 0.022 nan 4.420 nan 0.000 0.268 126 P C 0.280 177.457 177.300 -0.204 0.000 1.205 126 P CA 0.362 63.264 63.100 -0.330 0.000 0.771 126 P CB 0.097 31.459 31.700 -0.564 0.000 0.858 127 S N 0.946 116.561 115.700 -0.143 0.000 2.593 127 S HA 0.069 4.539 4.470 -0.001 0.000 0.269 127 S C 1.469 176.025 174.600 -0.073 0.000 1.334 127 S CA 0.157 58.303 58.200 -0.089 0.000 1.015 127 S CB 0.388 63.545 63.200 -0.071 0.000 0.912 127 S HN 0.499 nan 8.310 nan 0.000 0.541 128 S N 0.904 116.579 115.700 -0.042 0.000 2.402 128 S HA -0.161 4.309 4.470 -0.001 0.000 0.229 128 S C 1.368 175.952 174.600 -0.027 0.000 1.021 128 S CA 1.106 59.293 58.200 -0.023 0.000 0.974 128 S CB -0.779 62.415 63.200 -0.009 0.000 0.800 128 S HN 0.791 nan 8.310 nan 0.000 0.484 129 E N 1.592 121.772 120.200 -0.032 0.000 2.058 129 E HA -0.177 4.172 4.350 -0.001 0.000 0.194 129 E C 2.279 178.856 176.600 -0.038 0.000 0.997 129 E CA 1.529 57.911 56.400 -0.031 0.000 0.801 129 E CB -0.355 29.327 29.700 -0.031 0.000 0.746 129 E HN 0.773 nan 8.360 nan 0.000 0.450 130 Q N 0.309 120.075 119.800 -0.056 0.000 2.079 130 Q HA -0.143 4.197 4.340 -0.001 0.000 0.200 130 Q C 2.121 178.084 176.000 -0.061 0.000 0.974 130 Q CA 1.018 56.781 55.803 -0.066 0.000 0.840 130 Q CB -0.058 28.623 28.738 -0.096 0.000 0.898 130 Q HN 0.298 nan 8.270 nan 0.000 0.430 131 L N 0.072 121.258 121.223 -0.061 0.000 2.079 131 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 131 L C 2.425 179.288 176.870 -0.012 0.000 1.081 131 L CA 1.546 56.366 54.840 -0.034 0.000 0.752 131 L CB -0.579 41.476 42.059 -0.006 0.000 0.896 131 L HN 0.275 nan 8.230 nan 0.000 0.433 132 T N -1.191 113.355 114.554 -0.013 0.000 2.849 132 T HA -0.148 4.202 4.350 -0.001 0.000 0.270 132 T C 1.935 176.629 174.700 -0.010 0.000 1.066 132 T CA 1.548 63.644 62.100 -0.007 0.000 1.130 132 T CB -0.080 68.783 68.868 -0.008 0.000 0.864 132 T HN 0.272 nan 8.240 nan 0.000 0.481 133 S N -0.318 115.371 115.700 -0.018 0.000 2.562 133 S HA 0.334 4.803 4.470 -0.001 0.000 0.221 133 S C 1.806 176.396 174.600 -0.017 0.000 0.975 133 S CA 0.541 58.729 58.200 -0.019 0.000 0.918 133 S CB 0.132 63.316 63.200 -0.026 0.000 0.772 133 S HN 0.736 nan 8.310 nan 0.000 0.531 134 G N 0.690 109.481 108.800 -0.015 0.000 2.176 134 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.232 134 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.232 134 G C 0.185 175.075 174.900 -0.017 0.000 0.986 134 G CA -0.316 44.779 45.100 -0.009 0.000 0.643 134 G HN 0.828 nan 8.290 nan 0.000 0.522 135 G N -0.986 107.791 108.800 -0.039 0.000 2.568 135 G HA2 0.897 4.857 3.960 -0.001 0.000 0.313 135 G HA3 0.897 4.857 3.960 -0.001 0.000 0.313 135 G C -0.424 174.410 174.900 -0.109 0.000 1.227 135 G CA -0.145 44.919 45.100 -0.061 0.000 0.979 135 G HN 1.694 nan 8.290 nan 0.000 0.486 136 A N 0.339 123.066 122.820 -0.154 0.000 2.611 136 A HA 0.660 4.979 4.320 -0.001 0.000 0.282 136 A C -0.389 177.015 177.584 -0.300 0.000 1.114 136 A CA -0.408 51.450 52.037 -0.298 0.000 0.800 136 A CB 0.914 19.672 19.000 -0.402 0.000 1.325 136 A HN 0.694 nan 8.150 nan 0.000 0.411 137 S N 0.931 116.467 115.700 -0.272 0.000 2.442 137 S HA 0.558 5.027 4.470 -0.001 0.000 0.297 137 S C -0.055 174.392 174.600 -0.256 0.000 1.131 137 S CA -0.457 57.599 58.200 -0.240 0.000 1.092 137 S CB 1.396 64.493 63.200 -0.171 0.000 0.998 137 S HN 0.649 nan 8.310 nan 0.000 0.478 138 V N 4.428 124.178 119.914 -0.272 0.000 2.347 138 V HA 0.399 4.519 4.120 -0.001 0.000 0.280 138 V C -0.098 175.975 176.094 -0.035 0.000 1.021 138 V CA -0.637 61.579 62.300 -0.140 0.000 0.847 138 V CB 1.133 32.861 31.823 -0.159 0.000 0.990 138 V HN 0.647 nan 8.190 nan 0.000 0.444 139 V N 3.911 123.882 119.914 0.096 0.000 2.532 139 V HA 0.501 4.621 4.120 -0.001 0.000 0.295 139 V C -0.100 176.100 176.094 0.177 0.000 1.041 139 V CA -0.449 61.884 62.300 0.054 0.000 0.926 139 V CB 1.830 33.516 31.823 -0.229 0.000 0.992 139 V HN 0.989 nan 8.190 nan 0.000 0.457 140 c N 5.476 124.117 118.600 0.068 0.000 2.481 140 c HA 0.685 5.254 4.570 -0.001 0.000 0.324 140 c C -0.759 173.276 174.090 -0.092 0.000 1.170 140 c CA -0.791 55.540 56.329 0.003 0.000 1.361 140 c CB -0.030 42.445 42.510 -0.058 0.000 1.977 140 c HN 0.775 nan 8.230 nan 0.000 0.459 141 F N 5.650 125.731 119.950 0.219 0.000 2.436 141 F HA 0.643 5.169 4.527 -0.001 0.000 0.340 141 F C -0.132 175.741 175.800 0.123 0.000 1.113 141 F CA -0.817 57.282 58.000 0.166 0.000 1.022 141 F CB 1.367 40.491 39.000 0.207 0.000 1.128 141 F HN 0.234 nan 8.300 nan 0.000 0.466 142 L N 4.746 126.169 121.223 0.333 0.000 2.366 142 L HA 0.378 4.718 4.340 -0.001 0.000 0.266 142 L C -0.685 176.444 176.870 0.432 0.000 1.010 142 L CA -0.399 54.597 54.840 0.261 0.000 0.879 142 L CB 0.530 42.656 42.059 0.111 0.000 1.228 142 L HN 0.478 nan 8.230 nan 0.000 0.439 143 N N 1.838 120.738 118.700 0.332 0.000 2.417 143 N HA 0.346 5.085 4.740 -0.001 0.000 0.300 143 N C -0.263 175.379 175.510 0.220 0.000 1.102 143 N CA -0.855 52.343 53.050 0.245 0.000 0.886 143 N CB 1.145 39.703 38.487 0.119 0.000 1.203 143 N HN 0.380 nan 8.380 nan 0.000 0.496 144 N N -0.204 118.536 118.700 0.067 0.000 2.667 144 N HA -0.220 4.520 4.740 -0.001 0.000 0.263 144 N C -1.263 174.307 175.510 0.101 0.000 1.038 144 N CA 0.700 53.757 53.050 0.011 0.000 0.749 144 N CB -1.479 37.024 38.487 0.026 0.000 0.892 144 N HN 0.469 nan 8.380 nan 0.000 0.546 145 F N -1.861 118.145 119.950 0.094 0.000 2.618 145 F HA 0.862 5.388 4.527 -0.001 0.000 0.332 145 F C -0.375 175.570 175.800 0.241 0.000 1.061 145 F CA -1.550 56.473 58.000 0.038 0.000 0.974 145 F CB 1.380 40.255 39.000 -0.209 0.000 1.310 145 F HN 0.029 nan 8.300 nan 0.000 0.491 146 Y N 1.736 122.274 120.300 0.397 0.000 2.480 146 Y HA 0.477 5.026 4.550 -0.001 0.000 0.329 146 Y C -2.985 173.240 175.900 0.543 0.000 1.127 146 Y CA -2.139 56.215 58.100 0.424 0.000 1.037 146 Y CB 2.391 40.992 38.460 0.235 0.000 1.320 146 Y HN 0.546 nan 8.280 nan 0.000 0.446 147 P HA 0.095 nan 4.420 nan 0.000 0.277 147 P C -0.325 176.985 177.300 0.015 0.000 1.276 147 P CA -0.085 62.584 63.100 -0.718 0.000 0.788 147 P CB 1.000 32.364 31.700 -0.560 0.000 1.114 148 K N -0.632 119.623 120.400 -0.242 0.000 2.283 148 K HA -0.032 4.287 4.320 -0.001 0.000 0.202 148 K C 0.014 176.689 176.600 0.125 0.000 1.048 148 K CA 0.827 57.005 56.287 -0.182 0.000 0.948 148 K CB -0.564 31.323 32.500 -1.020 0.000 0.742 148 K HN 0.314 nan 8.250 nan 0.000 0.458 149 D N 1.870 122.269 120.400 -0.001 0.000 2.434 149 D HA 0.112 4.751 4.640 -0.001 0.000 0.252 149 D C -0.276 176.081 176.300 0.095 0.000 1.185 149 D CA 0.710 54.704 54.000 -0.010 0.000 0.886 149 D CB 0.842 41.589 40.800 -0.088 0.000 1.148 149 D HN 0.251 nan 8.370 nan 0.000 0.483 150 I N 1.870 122.494 120.570 0.090 0.000 2.908 150 I HA 0.170 4.339 4.170 -0.001 0.000 0.300 150 I C -1.695 174.461 176.117 0.065 0.000 1.385 150 I CA -0.752 60.580 61.300 0.053 0.000 1.004 150 I CB 2.566 40.480 38.000 -0.142 0.000 1.309 150 I HN 0.157 nan 8.210 nan 0.000 0.449 151 N N 5.584 124.295 118.700 0.017 0.000 2.354 151 N HA 0.522 5.262 4.740 -0.001 0.000 0.287 151 N C -1.988 173.515 175.510 -0.011 0.000 1.016 151 N CA -0.240 52.828 53.050 0.030 0.000 0.871 151 N CB 2.308 40.801 38.487 0.011 0.000 1.299 151 N HN 0.327 nan 8.380 nan 0.000 0.482 152 V N 3.524 123.441 119.914 0.006 0.000 2.495 152 V HA 0.485 4.605 4.120 -0.001 0.000 0.298 152 V C -0.060 175.993 176.094 -0.068 0.000 1.031 152 V CA -0.690 61.563 62.300 -0.079 0.000 0.871 152 V CB 1.649 33.417 31.823 -0.090 0.000 0.988 152 V HN 0.517 nan 8.190 nan 0.000 0.432 153 K N 3.137 123.450 120.400 -0.146 0.000 2.316 153 K HA 0.519 4.839 4.320 -0.001 0.000 0.251 153 K C -1.655 174.835 176.600 -0.184 0.000 0.934 153 K CA -0.560 55.682 56.287 -0.074 0.000 0.802 153 K CB 2.586 35.062 32.500 -0.040 0.000 1.171 153 K HN 0.581 nan 8.250 nan 0.000 0.426 154 W N 2.019 123.315 121.300 -0.006 0.000 2.520 154 W HA 0.375 5.035 4.660 -0.000 0.000 0.323 154 W C -0.241 176.255 176.519 -0.038 0.000 1.062 154 W CA -0.499 56.842 57.345 -0.007 0.000 1.215 154 W CB 1.483 30.951 29.460 0.015 0.000 1.340 154 W HN 0.176 nan 8.180 nan 0.000 0.516 155 K N 4.387 124.894 120.400 0.178 0.000 2.471 155 K HA 0.465 4.784 4.320 -0.001 0.000 0.252 155 K C -1.133 175.428 176.600 -0.063 0.000 0.938 155 K CA -0.898 55.404 56.287 0.025 0.000 0.796 155 K CB 1.964 34.441 32.500 -0.038 0.000 1.161 155 K HN 0.173 nan 8.250 nan 0.000 0.425 156 I N 2.977 123.433 120.570 -0.191 0.000 2.355 156 I HA 0.140 4.309 4.170 -0.001 0.000 0.288 156 I C -0.097 175.741 176.117 -0.466 0.000 0.999 156 I CA -0.380 60.642 61.300 -0.464 0.000 1.163 156 I CB 0.952 38.637 38.000 -0.525 0.000 1.316 156 I HN 0.724 nan 8.210 nan 0.000 0.454 157 D N 5.524 125.674 120.400 -0.418 0.000 2.751 157 D HA -0.195 4.444 4.640 -0.001 0.000 0.233 157 D C 1.351 177.542 176.300 -0.182 0.000 1.149 157 D CA 1.616 55.464 54.000 -0.254 0.000 0.682 157 D CB -0.794 39.898 40.800 -0.182 0.000 1.068 157 D HN 1.142 nan 8.370 nan 0.000 0.429 158 G N -1.634 107.067 108.800 -0.164 0.000 2.205 158 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.261 158 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.261 158 G C 0.392 175.233 174.900 -0.098 0.000 0.980 158 G CA 0.498 45.532 45.100 -0.110 0.000 0.632 158 G HN 0.570 nan 8.290 nan 0.000 0.533 159 S N 0.436 116.058 115.700 -0.130 0.000 2.462 159 S HA 0.507 4.977 4.470 -0.001 0.000 0.294 159 S C 0.045 174.603 174.600 -0.071 0.000 1.144 159 S CA -0.509 57.631 58.200 -0.099 0.000 1.088 159 S CB 2.036 65.163 63.200 -0.123 0.000 1.009 159 S HN 0.475 nan 8.310 nan 0.000 0.484 160 E N 2.416 122.597 120.200 -0.031 0.000 2.384 160 E HA 0.093 4.442 4.350 -0.001 0.000 0.266 160 E C -0.572 176.039 176.600 0.020 0.000 1.012 160 E CA -0.189 56.216 56.400 0.009 0.000 0.901 160 E CB 0.428 30.137 29.700 0.015 0.000 0.967 160 E HN 0.295 nan 8.360 nan 0.000 0.435 161 R N 3.122 123.662 120.500 0.067 0.000 2.476 161 R HA 0.114 4.453 4.340 -0.001 0.000 0.305 161 R C 0.108 176.466 176.300 0.097 0.000 0.965 161 R CA -0.311 55.823 56.100 0.057 0.000 0.867 161 R CB 1.506 31.825 30.300 0.032 0.000 1.176 161 R HN 0.726 nan 8.270 nan 0.000 0.447 162 Q N 0.029 119.869 119.800 0.067 0.000 2.322 162 Q HA 0.216 4.556 4.340 -0.001 0.000 0.250 162 Q C -0.164 175.863 176.000 0.045 0.000 0.853 162 Q CA -0.235 55.616 55.803 0.080 0.000 0.951 162 Q CB 0.552 29.337 28.738 0.078 0.000 1.114 162 Q HN 0.233 nan 8.270 nan 0.000 0.523 163 N N 1.374 120.088 118.700 0.023 0.000 2.520 163 N HA 0.270 5.009 4.740 -0.001 0.000 0.273 163 N C 0.721 176.219 175.510 -0.020 0.000 1.155 163 N CA 1.308 54.363 53.050 0.009 0.000 0.967 163 N CB 1.274 39.767 38.487 0.011 0.000 1.092 163 N HN 0.468 nan 8.380 nan 0.000 0.457 164 G N -0.106 108.677 108.800 -0.027 0.000 2.176 164 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.253 164 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.253 164 G C -0.246 174.591 174.900 -0.105 0.000 0.979 164 G CA -0.003 45.061 45.100 -0.061 0.000 0.641 164 G HN 0.467 nan 8.290 nan 0.000 0.530 165 V N 1.612 121.482 119.914 -0.073 0.000 2.439 165 V HA 0.691 4.811 4.120 -0.001 0.000 0.282 165 V C 0.547 176.634 176.094 -0.012 0.000 1.039 165 V CA -0.419 61.835 62.300 -0.076 0.000 0.913 165 V CB 1.640 33.479 31.823 0.027 0.000 0.983 165 V HN 0.298 nan 8.190 nan 0.000 0.460 166 L N 5.366 126.574 121.223 -0.025 0.000 2.385 166 L HA 0.617 4.956 4.340 -0.001 0.000 0.273 166 L C -0.511 176.334 176.870 -0.042 0.000 0.990 166 L CA -0.539 54.293 54.840 -0.013 0.000 0.821 166 L CB 2.076 44.120 42.059 -0.024 0.000 1.279 166 L HN 0.585 nan 8.230 nan 0.000 0.412 167 N N 1.262 119.900 118.700 -0.103 0.000 2.335 167 N HA 0.522 5.261 4.740 -0.001 0.000 0.304 167 N C -1.170 174.069 175.510 -0.453 0.000 1.135 167 N CA -0.456 52.373 53.050 -0.368 0.000 0.817 167 N CB 2.388 40.483 38.487 -0.652 0.000 1.294 167 N HN 0.399 nan 8.380 nan 0.000 0.497 168 S N 0.631 115.996 115.700 -0.559 0.000 2.575 168 S HA 0.577 5.047 4.470 -0.001 0.000 0.278 168 S C -1.736 172.692 174.600 -0.288 0.000 1.139 168 S CA -0.733 57.318 58.200 -0.248 0.000 0.954 168 S CB 0.683 63.857 63.200 -0.044 0.000 1.054 168 S HN 0.398 nan 8.310 nan 0.000 0.483 169 W N 3.265 124.643 121.300 0.131 0.000 2.666 169 W HA 0.370 5.029 4.660 -0.001 0.000 0.334 169 W C 0.586 177.182 176.519 0.129 0.000 1.051 169 W CA -0.765 56.668 57.345 0.147 0.000 1.224 169 W CB 1.708 31.247 29.460 0.132 0.000 1.405 169 W HN 0.759 nan 8.180 nan 0.000 0.513 170 T N -1.283 113.473 114.554 0.337 0.000 2.847 170 T HA 0.256 4.605 4.350 -0.001 0.000 0.279 170 T C -0.022 174.844 174.700 0.277 0.000 0.984 170 T CA -0.585 61.648 62.100 0.223 0.000 0.988 170 T CB 1.657 70.598 68.868 0.122 0.000 1.040 170 T HN 0.191 nan 8.240 nan 0.000 0.528 171 D N 0.396 120.903 120.400 0.178 0.000 2.348 171 D HA 0.151 4.790 4.640 -0.001 0.000 0.249 171 D C 0.256 176.562 176.300 0.010 0.000 1.110 171 D CA -0.359 53.752 54.000 0.186 0.000 0.967 171 D CB 0.852 41.719 40.800 0.112 0.000 1.139 171 D HN 0.699 nan 8.370 nan 0.000 0.466 172 Q N 0.984 120.688 119.800 -0.159 0.000 2.283 172 Q HA -0.095 4.245 4.340 -0.001 0.000 0.301 172 Q C -0.640 175.173 176.000 -0.312 0.000 1.063 172 Q CA 0.179 55.584 55.803 -0.664 0.000 0.952 172 Q CB 0.397 28.820 28.738 -0.525 0.000 1.166 172 Q HN 0.259 nan 8.270 nan 0.000 0.381 173 D N 1.465 121.673 120.400 -0.320 0.000 2.458 173 D HA -0.046 4.594 4.640 -0.001 0.000 0.243 173 D C 0.871 177.090 176.300 -0.135 0.000 1.146 173 D CA 0.685 54.580 54.000 -0.175 0.000 0.877 173 D CB 0.860 41.567 40.800 -0.156 0.000 1.176 173 D HN 0.601 nan 8.370 nan 0.000 0.461 174 S N 3.174 118.822 115.700 -0.087 0.000 2.447 174 S HA -0.123 4.346 4.470 -0.001 0.000 0.233 174 S C 1.365 175.929 174.600 -0.060 0.000 1.006 174 S CA 0.711 58.874 58.200 -0.063 0.000 0.957 174 S CB 0.019 63.195 63.200 -0.040 0.000 0.773 174 S HN 0.480 nan 8.310 nan 0.000 0.507 175 K N 1.138 121.499 120.400 -0.065 0.000 2.172 175 K HA 0.049 4.369 4.320 -0.001 0.000 0.203 175 K C 1.161 177.721 176.600 -0.066 0.000 1.040 175 K CA 1.185 57.438 56.287 -0.056 0.000 0.974 175 K CB -0.081 32.391 32.500 -0.047 0.000 0.857 175 K HN 0.539 nan 8.250 nan 0.000 0.464 176 D N -0.863 119.489 120.400 -0.079 0.000 2.395 176 D HA 0.073 4.713 4.640 -0.001 0.000 0.213 176 D C -0.119 176.109 176.300 -0.120 0.000 1.110 176 D CA -0.020 53.930 54.000 -0.084 0.000 0.835 176 D CB 0.626 41.388 40.800 -0.064 0.000 0.965 176 D HN -0.103 nan 8.370 nan 0.000 0.505 177 S N -0.883 114.730 115.700 -0.145 0.000 3.380 177 S HA -0.194 4.276 4.470 -0.001 0.000 0.300 177 S C 0.636 175.106 174.600 -0.215 0.000 1.255 177 S CA 1.149 59.233 58.200 -0.193 0.000 0.963 177 S CB -2.480 60.601 63.200 -0.197 0.000 1.106 177 S HN 0.854 nan 8.310 nan 0.000 0.629 178 T N -1.463 112.972 114.554 -0.199 0.000 2.897 178 T HA 0.745 5.094 4.350 -0.001 0.000 0.278 178 T C -0.312 174.144 174.700 -0.406 0.000 0.981 178 T CA -0.549 61.462 62.100 -0.148 0.000 0.973 178 T CB 0.977 69.799 68.868 -0.077 0.000 1.092 178 T HN 0.156 nan 8.240 nan 0.000 0.543 179 Y N -0.872 119.245 120.300 -0.306 0.000 2.562 179 Y HA 0.668 5.217 4.550 -0.001 0.000 0.343 179 Y C 0.381 175.844 175.900 -0.728 0.000 1.025 179 Y CA -0.760 57.071 58.100 -0.449 0.000 1.082 179 Y CB 2.752 40.913 38.460 -0.498 0.000 1.264 179 Y HN 0.816 nan 8.280 nan 0.000 0.478 180 S N 2.509 118.119 115.700 -0.149 0.000 2.588 180 S HA 0.808 5.277 4.470 -0.001 0.000 0.275 180 S C -1.198 173.559 174.600 0.263 0.000 1.130 180 S CA -0.948 57.271 58.200 0.032 0.000 0.855 180 S CB 1.904 65.129 63.200 0.043 0.000 1.116 180 S HN 0.628 nan 8.310 nan 0.000 0.472 181 M N 0.228 120.044 119.600 0.359 0.000 2.520 181 M HA 0.783 5.262 4.480 -0.001 0.000 0.283 181 M C -1.376 175.013 176.300 0.149 0.000 1.237 181 M CA -0.472 54.921 55.300 0.155 0.000 0.885 181 M CB 2.130 34.742 32.600 0.020 0.000 1.727 181 M HN 0.470 nan 8.290 nan 0.000 0.468 182 S N 1.085 116.797 115.700 0.020 0.000 2.500 182 S HA 0.758 5.228 4.470 -0.001 0.000 0.301 182 S C -1.436 173.136 174.600 -0.046 0.000 1.092 182 S CA -0.447 57.827 58.200 0.124 0.000 1.030 182 S CB 1.847 65.186 63.200 0.230 0.000 1.031 182 S HN 0.807 nan 8.310 nan 0.000 0.483 183 S N 2.752 118.473 115.700 0.034 0.000 2.532 183 S HA 0.726 5.196 4.470 -0.001 0.000 0.299 183 S C -1.199 173.556 174.600 0.258 0.000 1.105 183 S CA -0.371 57.911 58.200 0.137 0.000 1.018 183 S CB 1.350 64.692 63.200 0.236 0.000 1.021 183 S HN 0.730 nan 8.310 nan 0.000 0.483 184 T N 4.706 119.328 114.554 0.113 0.000 2.841 184 T HA 0.415 4.765 4.350 -0.001 0.000 0.285 184 T C -1.101 173.412 174.700 -0.312 0.000 0.991 184 T CA -0.421 61.643 62.100 -0.060 0.000 0.966 184 T CB 1.167 69.981 68.868 -0.090 0.000 0.962 184 T HN 0.525 nan 8.240 nan 0.000 0.438 185 L N 4.232 125.024 121.223 -0.719 0.000 2.259 185 L HA 0.482 4.822 4.340 -0.001 0.000 0.288 185 L C -0.034 176.575 176.870 -0.434 0.000 1.051 185 L CA 0.210 54.557 54.840 -0.821 0.000 0.824 185 L CB 0.402 41.619 42.059 -1.403 0.000 1.206 185 L HN 0.570 nan 8.230 nan 0.000 0.429 186 T N 6.764 121.156 114.554 -0.270 0.000 2.771 186 T HA 0.623 4.973 4.350 -0.001 0.000 0.291 186 T C -0.154 174.470 174.700 -0.127 0.000 0.954 186 T CA -0.126 61.867 62.100 -0.178 0.000 1.045 186 T CB 0.417 69.212 68.868 -0.122 0.000 0.917 186 T HN 0.456 nan 8.240 nan 0.000 0.484 187 L N 2.143 123.302 121.223 -0.108 0.000 2.359 187 L HA 0.627 4.967 4.340 -0.001 0.000 0.256 187 L C 0.760 177.615 176.870 -0.025 0.000 1.026 187 L CA -1.346 53.472 54.840 -0.036 0.000 0.828 187 L CB 2.188 44.261 42.059 0.024 0.000 1.406 187 L HN 0.601 nan 8.230 nan 0.000 0.413 188 T N -3.282 111.282 114.554 0.016 0.000 2.849 188 T HA 0.186 4.535 4.350 -0.001 0.000 0.284 188 T C 0.798 175.529 174.700 0.051 0.000 1.004 188 T CA -0.597 61.513 62.100 0.017 0.000 1.021 188 T CB 1.576 70.459 68.868 0.024 0.000 1.013 188 T HN 0.725 nan 8.240 nan 0.000 0.527 189 K N 0.307 120.733 120.400 0.043 0.000 2.103 189 K HA -0.217 4.103 4.320 -0.001 0.000 0.207 189 K C 1.703 178.378 176.600 0.125 0.000 1.048 189 K CA 1.997 58.337 56.287 0.089 0.000 0.930 189 K CB -0.393 32.141 32.500 0.057 0.000 0.716 189 K HN 0.765 nan 8.250 nan 0.000 0.444 190 D N 0.413 120.859 120.400 0.077 0.000 2.144 190 D HA -0.135 4.504 4.640 -0.001 0.000 0.199 190 D C 1.495 177.840 176.300 0.076 0.000 0.984 190 D CA 1.287 55.323 54.000 0.061 0.000 0.834 190 D CB 0.186 41.007 40.800 0.034 0.000 0.955 190 D HN 0.322 nan 8.370 nan 0.000 0.465 191 E N -1.058 119.203 120.200 0.102 0.000 2.077 191 E HA -0.209 4.140 4.350 -0.001 0.000 0.193 191 E C 1.781 178.517 176.600 0.227 0.000 0.989 191 E CA 0.672 57.153 56.400 0.135 0.000 0.800 191 E CB -0.251 29.529 29.700 0.133 0.000 0.746 191 E HN 0.421 nan 8.360 nan 0.000 0.452 192 Y N 2.213 122.573 120.300 0.101 0.000 2.224 192 Y HA -0.183 4.366 4.550 -0.001 0.000 0.289 192 Y C 1.561 177.568 175.900 0.178 0.000 1.146 192 Y CA 1.554 59.740 58.100 0.144 0.000 1.182 192 Y CB 0.023 38.486 38.460 0.005 0.000 0.983 192 Y HN -0.017 nan 8.280 nan 0.000 0.524 193 E N -0.331 119.886 120.200 0.028 0.000 2.511 193 E HA -0.086 4.264 4.350 -0.001 0.000 0.196 193 E C 1.771 178.307 176.600 -0.107 0.000 1.066 193 E CA 0.208 56.557 56.400 -0.085 0.000 0.871 193 E CB -0.044 29.647 29.700 -0.015 0.000 0.863 193 E HN 0.526 nan 8.360 nan 0.000 0.520 194 R N 0.060 120.487 120.500 -0.121 0.000 2.297 194 R HA 0.091 4.430 4.340 -0.001 0.000 0.197 194 R C 0.449 176.356 176.300 -0.655 0.000 0.943 194 R CA 0.512 56.410 56.100 -0.337 0.000 1.038 194 R CB 0.288 30.376 30.300 -0.354 0.000 0.957 194 R HN 0.137 nan 8.270 nan 0.000 0.484 195 H N -1.951 117.095 119.070 -0.040 0.000 2.985 195 H HA 0.152 4.708 4.556 -0.001 0.000 0.360 195 H C -0.146 175.115 175.328 -0.110 0.000 1.221 195 H CA -0.749 55.229 56.048 -0.117 0.000 1.121 195 H CB 1.928 31.551 29.762 -0.231 0.000 1.854 195 H HN -0.168 nan 8.280 nan 0.000 0.551 196 N N -0.145 118.539 118.700 -0.026 0.000 2.591 196 N HA -0.067 4.672 4.740 -0.001 0.000 0.200 196 N C 0.100 175.559 175.510 -0.084 0.000 1.040 196 N CA 0.340 53.379 53.050 -0.017 0.000 0.911 196 N CB 0.580 39.056 38.487 -0.019 0.000 1.259 196 N HN 0.330 nan 8.380 nan 0.000 0.438 197 S N -0.179 115.374 115.700 -0.245 0.000 2.489 197 S HA 0.319 4.788 4.470 -0.001 0.000 0.277 197 S C -1.432 172.816 174.600 -0.586 0.000 1.230 197 S CA -0.416 57.605 58.200 -0.300 0.000 1.053 197 S CB -0.245 62.835 63.200 -0.200 0.000 0.955 197 S HN 0.235 nan 8.310 nan 0.000 0.488 198 Y N 2.755 122.794 120.300 -0.435 0.000 2.350 198 Y HA 0.433 4.982 4.550 -0.001 0.000 0.338 198 Y C 0.545 176.307 175.900 -0.230 0.000 0.961 198 Y CA -0.622 57.272 58.100 -0.343 0.000 1.100 198 Y CB 2.330 40.440 38.460 -0.583 0.000 1.179 198 Y HN 0.505 nan 8.280 nan 0.000 0.454 199 T N 2.446 117.035 114.554 0.058 0.000 2.893 199 T HA 0.336 4.685 4.350 -0.001 0.000 0.293 199 T C -1.423 173.178 174.700 -0.164 0.000 1.027 199 T CA -0.592 61.489 62.100 -0.032 0.000 0.988 199 T CB 1.350 70.170 68.868 -0.080 0.000 1.043 199 T HN 0.713 nan 8.240 nan 0.000 0.461 200 c N 3.547 121.929 118.600 -0.363 0.000 2.301 200 c HA 0.601 5.171 4.570 -0.001 0.000 0.323 200 c C -0.332 173.515 174.090 -0.406 0.000 1.265 200 c CA -0.401 55.486 56.329 -0.736 0.000 1.503 200 c CB -0.699 41.343 42.510 -0.779 0.000 2.195 200 c HN 0.924 nan 8.230 nan 0.000 0.477 201 E N 3.640 123.618 120.200 -0.369 0.000 2.176 201 E HA 0.604 4.954 4.350 -0.001 0.000 0.267 201 E C -0.705 175.779 176.600 -0.193 0.000 0.893 201 E CA -0.250 56.020 56.400 -0.217 0.000 0.761 201 E CB 1.925 31.535 29.700 -0.150 0.000 1.133 201 E HN 0.835 nan 8.360 nan 0.000 0.409 202 A N 2.846 125.576 122.820 -0.150 0.000 2.287 202 A HA 0.496 4.816 4.320 -0.001 0.000 0.317 202 A C -0.362 177.174 177.584 -0.080 0.000 1.220 202 A CA -0.539 51.420 52.037 -0.131 0.000 0.835 202 A CB 1.062 19.970 19.000 -0.154 0.000 1.180 202 A HN 0.472 nan 8.150 nan 0.000 0.500 203 T N 3.382 117.901 114.554 -0.058 0.000 2.758 203 T HA 0.508 4.857 4.350 -0.001 0.000 0.285 203 T C -0.639 174.071 174.700 0.017 0.000 0.981 203 T CA -0.045 62.041 62.100 -0.023 0.000 0.965 203 T CB 0.214 69.065 68.868 -0.027 0.000 0.927 203 T HN 0.705 nan 8.240 nan 0.000 0.448 204 H N 2.244 121.261 119.070 -0.088 0.000 2.930 204 H HA 0.233 4.789 4.556 -0.000 0.000 0.371 204 H C 0.729 176.035 175.328 -0.037 0.000 1.169 204 H CA -0.765 55.232 56.048 -0.086 0.000 1.157 204 H CB 1.798 31.484 29.762 -0.127 0.000 1.789 204 H HN 0.640 nan 8.280 nan 0.000 0.547 205 K N 0.767 120.880 120.400 -0.479 0.000 2.442 205 K HA -0.109 4.211 4.320 -0.001 0.000 0.199 205 K C 1.051 177.598 176.600 -0.088 0.000 1.044 205 K CA 1.989 58.125 56.287 -0.252 0.000 0.941 205 K CB -0.177 32.161 32.500 -0.270 0.000 0.759 205 K HN 0.473 nan 8.250 nan 0.000 0.472 206 T N -2.329 112.256 114.554 0.052 0.000 3.051 206 T HA -0.029 4.320 4.350 -0.001 0.000 0.269 206 T C 0.726 175.485 174.700 0.099 0.000 1.127 206 T CA 0.354 62.553 62.100 0.164 0.000 1.107 206 T CB 0.029 69.091 68.868 0.324 0.000 0.898 206 T HN 0.211 nan 8.240 nan 0.000 0.517 207 S N 0.125 115.865 115.700 0.068 0.000 2.537 207 S HA 0.436 4.906 4.470 -0.001 0.000 0.270 207 S C 0.980 175.590 174.600 0.016 0.000 1.142 207 S CA -0.098 58.126 58.200 0.040 0.000 0.870 207 S CB 1.604 64.829 63.200 0.043 0.000 1.112 207 S HN 0.338 nan 8.310 nan 0.000 0.466 208 T N 0.710 115.269 114.554 0.008 0.000 2.995 208 T HA 0.171 4.520 4.350 -0.001 0.000 0.269 208 T C 0.668 175.366 174.700 -0.004 0.000 1.091 208 T CA 0.585 62.685 62.100 -0.001 0.000 1.128 208 T CB -0.174 68.693 68.868 -0.001 0.000 0.891 208 T HN 0.357 nan 8.240 nan 0.000 0.492 209 S N 3.006 118.705 115.700 -0.001 0.000 2.501 209 S HA 0.574 5.043 4.470 -0.001 0.000 0.301 209 S C -2.502 172.093 174.600 -0.009 0.000 1.096 209 S CA -1.290 56.906 58.200 -0.007 0.000 1.063 209 S CB 1.725 64.921 63.200 -0.006 0.000 1.042 209 S HN 0.345 nan 8.310 nan 0.000 0.494 210 P HA 0.285 nan 4.420 nan 0.000 0.272 210 P C -0.934 176.345 177.300 -0.034 0.000 1.230 210 P CA -0.351 62.731 63.100 -0.030 0.000 0.788 210 P CB 0.548 32.222 31.700 -0.043 0.000 0.949 211 I N 1.300 121.843 120.570 -0.045 0.000 2.325 211 I HA 0.181 4.351 4.170 -0.001 0.000 0.291 211 I C 0.064 176.139 176.117 -0.069 0.000 1.019 211 I CA -0.759 60.513 61.300 -0.046 0.000 1.302 211 I CB 1.276 39.248 38.000 -0.045 0.000 1.401 211 I HN 0.001 nan 8.210 nan 0.000 0.485 212 V N 7.190 127.068 119.914 -0.060 0.000 2.384 212 V HA 0.451 4.570 4.120 -0.001 0.000 0.287 212 V C -0.086 175.970 176.094 -0.064 0.000 1.020 212 V CA -0.764 61.492 62.300 -0.074 0.000 0.850 212 V CB 1.531 33.318 31.823 -0.060 0.000 0.987 212 V HN 0.535 nan 8.190 nan 0.000 0.436 213 K N 2.957 123.308 120.400 -0.082 0.000 2.397 213 K HA 0.801 5.121 4.320 -0.001 0.000 0.253 213 K C -0.831 175.750 176.600 -0.032 0.000 0.932 213 K CA -0.350 55.904 56.287 -0.054 0.000 0.795 213 K CB 2.297 34.756 32.500 -0.069 0.000 1.159 213 K HN 0.734 nan 8.250 nan 0.000 0.424 214 S N 1.385 117.097 115.700 0.020 0.000 2.685 214 S HA 0.800 5.270 4.470 -0.001 0.000 0.282 214 S C -1.206 173.500 174.600 0.176 0.000 1.159 214 S CA -0.888 57.339 58.200 0.045 0.000 0.833 214 S CB 1.318 64.503 63.200 -0.025 0.000 1.151 214 S HN 0.535 nan 8.310 nan 0.000 0.485 215 F N -0.789 119.219 119.950 0.096 0.000 2.693 215 F HA 0.638 5.165 4.527 -0.001 0.000 0.309 215 F C -1.720 174.174 175.800 0.157 0.000 1.129 215 F CA -0.926 57.134 58.000 0.100 0.000 0.948 215 F CB 0.815 39.870 39.000 0.091 0.000 1.315 215 F HN 0.522 nan 8.300 nan 0.000 0.447 216 N N 1.622 120.521 118.700 0.332 0.000 2.372 216 N HA 0.350 5.089 4.740 -0.001 0.000 0.291 216 N C 0.472 176.222 175.510 0.401 0.000 1.024 216 N CA -0.979 52.197 53.050 0.210 0.000 0.873 216 N CB 2.237 40.798 38.487 0.123 0.000 1.206 216 N HN 0.771 nan 8.380 nan 0.000 0.486 217 R N 2.365 123.070 120.500 0.342 0.000 2.170 217 R HA -0.203 4.136 4.340 -0.001 0.000 0.242 217 R C -0.034 176.376 176.300 0.183 0.000 1.145 217 R CA 1.125 57.408 56.100 0.305 0.000 0.984 217 R CB -0.153 30.151 30.300 0.006 0.000 0.869 217 R HN 0.684 nan 8.270 nan 0.000 0.455 218 N N 0.000 118.781 118.700 0.135 0.000 1.763 218 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 218 N CA 0.000 53.103 53.050 0.088 0.000 0.885 218 N CB 0.000 38.547 38.487 0.100 0.000 1.341 218 N HN 0.000 nan 8.380 nan 0.000 0.667