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 3mx4_1_H DATA FIRST_RESID 2 DATA SEQUENCE HNKKFDRSEH VYRNDSFLEL IKDAVRFFSG TPVHSLPPPE RFQGAGVYAL DATA SEQUENCE YYTGHYSLYD EYSRINRKAY NLPIYVGKAV PAGWRQSRIS DHETRAGSEL DATA SEQUENCE SNRIREHGRN IAKTSNLDLC DFSCRFVIFE ATGSDMISTV QAALIKIYKP DATA SEQUENCE LWNTVVDGFG NHTPGAGRFA QAKSDWDVIH PGREWAEKCT GVHSEPYFIE DATA SEQUENCE ERIKQYFSK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.351 175.328 0.038 0.000 0.993 2 H CA 0.000 56.074 56.048 0.043 0.000 1.023 2 H CB 0.000 29.786 29.762 0.039 0.000 1.292 3 N N -0.193 118.687 118.700 0.300 0.000 2.599 3 N HA 0.322 5.062 4.740 -0.000 0.000 0.147 3 N C 1.063 176.633 175.510 0.100 0.000 1.447 3 N CA 1.780 54.922 53.050 0.153 0.000 1.107 3 N CB 0.251 38.810 38.487 0.120 0.000 1.169 3 N HN 0.650 nan 8.380 nan 0.000 0.388 4 K N -0.792 119.663 120.400 0.092 0.000 2.929 4 K HA 0.427 4.747 4.320 -0.000 0.000 0.188 4 K C 0.979 177.611 176.600 0.054 0.000 1.654 4 K CA 0.961 57.273 56.287 0.041 0.000 1.349 4 K CB -0.793 31.723 32.500 0.025 0.000 1.879 4 K HN 0.467 nan 8.250 nan 0.000 0.626 5 K N -0.380 120.075 120.400 0.091 0.000 2.727 5 K HA 0.926 5.246 4.320 -0.000 0.000 0.299 5 K C -0.438 176.302 176.600 0.233 0.000 0.996 5 K CA 0.323 56.678 56.287 0.114 0.000 1.212 5 K CB 0.237 32.782 32.500 0.075 0.000 1.529 5 K HN 0.908 nan 8.250 nan 0.000 0.646 6 F N 0.754 120.752 119.950 0.079 0.000 2.639 6 F HA 0.431 4.958 4.527 -0.000 0.000 0.326 6 F C -2.088 173.770 175.800 0.096 0.000 1.150 6 F CA -0.800 57.267 58.000 0.110 0.000 1.057 6 F CB 2.194 41.248 39.000 0.089 0.000 1.300 6 F HN 0.565 nan 8.300 nan 0.000 0.486 7 D N 5.651 125.805 120.400 -0.409 0.000 2.365 7 D HA 0.211 4.851 4.640 -0.000 0.000 0.235 7 D C 0.578 176.739 176.300 -0.231 0.000 1.368 7 D CA -0.392 53.511 54.000 -0.161 0.000 1.001 7 D CB 1.341 42.107 40.800 -0.056 0.000 1.364 7 D HN 0.765 nan 8.370 nan 0.000 0.577 8 R N 1.830 122.232 120.500 -0.163 0.000 2.103 8 R HA -0.168 4.172 4.340 -0.000 0.000 0.242 8 R C 1.452 177.772 176.300 0.033 0.000 1.142 8 R CA 2.198 58.249 56.100 -0.082 0.000 0.960 8 R CB 0.031 30.368 30.300 0.062 0.000 0.858 8 R HN 0.402 nan 8.270 nan 0.000 0.439 9 S N -0.715 114.994 115.700 0.015 0.000 2.522 9 S HA -0.017 4.452 4.470 -0.000 0.000 0.227 9 S C 1.273 175.862 174.600 -0.018 0.000 0.986 9 S CA 0.512 58.718 58.200 0.010 0.000 0.929 9 S CB 0.216 63.416 63.200 0.000 0.000 0.769 9 S HN 0.415 nan 8.310 nan 0.000 0.529 10 E N 0.433 120.597 120.200 -0.060 0.000 2.478 10 E HA -0.023 4.327 4.350 -0.000 0.000 0.198 10 E C 0.982 177.421 176.600 -0.269 0.000 1.046 10 E CA 0.609 56.904 56.400 -0.176 0.000 0.870 10 E CB -0.019 29.524 29.700 -0.263 0.000 0.818 10 E HN 0.757 nan 8.360 nan 0.000 0.527 11 H N -1.350 117.666 119.070 -0.090 0.000 2.755 11 H HA 0.177 4.733 4.556 -0.000 0.000 0.273 11 H C -0.151 175.167 175.328 -0.016 0.000 1.055 11 H CA -0.070 55.939 56.048 -0.065 0.000 1.191 11 H CB 1.016 30.718 29.762 -0.100 0.000 1.536 11 H HN -0.081 nan 8.280 nan 0.000 0.529 12 V N 2.107 122.073 119.914 0.087 0.000 2.383 12 V HA 0.042 4.162 4.120 -0.000 0.000 0.275 12 V C -0.468 175.675 176.094 0.081 0.000 1.036 12 V CA -0.578 61.765 62.300 0.072 0.000 0.889 12 V CB 0.971 32.812 31.823 0.031 0.000 0.985 12 V HN 0.251 nan 8.190 nan 0.000 0.459 13 Y N 6.202 126.484 120.300 -0.031 0.000 2.365 13 Y HA 0.523 5.073 4.550 -0.000 0.000 0.340 13 Y C 0.399 176.274 175.900 -0.043 0.000 1.016 13 Y CA -0.149 57.925 58.100 -0.044 0.000 1.196 13 Y CB 0.436 38.859 38.460 -0.062 0.000 1.167 13 Y HN 0.532 nan 8.280 nan 0.000 0.509 14 R N 5.423 125.518 120.500 -0.676 0.000 2.575 14 R HA 0.351 4.691 4.340 -0.000 0.000 0.293 14 R C -1.870 174.064 176.300 -0.610 0.000 0.983 14 R CA -0.779 55.034 56.100 -0.480 0.000 0.887 14 R CB 1.385 31.552 30.300 -0.222 0.000 1.184 14 R HN 0.936 nan 8.270 nan 0.000 0.445 15 N N 2.469 120.939 118.700 -0.384 0.000 2.747 15 N HA 0.075 4.815 4.740 -0.000 0.000 0.262 15 N C -0.647 174.859 175.510 -0.007 0.000 1.261 15 N CA -0.345 52.582 53.050 -0.205 0.000 0.809 15 N CB 1.057 39.436 38.487 -0.181 0.000 1.450 15 N HN 0.492 nan 8.380 nan 0.000 0.560 16 D N 0.262 120.661 120.400 -0.001 0.000 2.263 16 D HA -0.142 4.498 4.640 -0.000 0.000 0.208 16 D C 1.952 178.298 176.300 0.077 0.000 0.971 16 D CA 1.104 55.131 54.000 0.045 0.000 0.867 16 D CB 0.102 40.911 40.800 0.016 0.000 0.929 16 D HN 0.614 nan 8.370 nan 0.000 0.492 17 S N -0.260 115.486 115.700 0.077 0.000 2.447 17 S HA -0.179 4.291 4.470 -0.000 0.000 0.233 17 S C 1.933 176.596 174.600 0.105 0.000 1.006 17 S CA 0.136 58.380 58.200 0.074 0.000 0.957 17 S CB -0.684 62.556 63.200 0.066 0.000 0.773 17 S HN 0.231 nan 8.310 nan 0.000 0.507 18 F N 2.172 122.141 119.950 0.032 0.000 2.120 18 F HA -0.067 4.459 4.527 -0.000 0.000 0.300 18 F C 1.659 177.481 175.800 0.038 0.000 1.095 18 F CA 1.176 59.205 58.000 0.048 0.000 1.249 18 F CB -0.510 38.531 39.000 0.067 0.000 0.995 18 F HN 0.181 nan 8.300 nan 0.000 0.480 19 L N 0.536 121.783 121.223 0.040 0.000 2.043 19 L HA -0.245 4.094 4.340 -0.000 0.000 0.212 19 L C 2.438 179.222 176.870 -0.143 0.000 1.075 19 L CA 1.752 56.551 54.840 -0.068 0.000 0.752 19 L CB -1.298 40.773 42.059 0.020 0.000 0.891 19 L HN 0.136 nan 8.230 nan 0.000 0.432 20 E N -0.893 119.254 120.200 -0.088 0.000 2.106 20 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 20 E C 2.276 178.816 176.600 -0.100 0.000 0.984 20 E CA 0.766 57.125 56.400 -0.069 0.000 0.806 20 E CB -0.341 29.343 29.700 -0.026 0.000 0.750 20 E HN 0.252 nan 8.360 nan 0.000 0.458 21 L N 0.486 121.618 121.223 -0.153 0.000 2.044 21 L HA -0.082 4.258 4.340 -0.000 0.000 0.205 21 L C 2.379 179.114 176.870 -0.224 0.000 1.075 21 L CA 0.958 55.707 54.840 -0.152 0.000 0.747 21 L CB -1.067 40.911 42.059 -0.134 0.000 0.903 21 L HN 0.113 nan 8.230 nan 0.000 0.435 22 I N -0.129 120.159 120.570 -0.471 0.000 2.252 22 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 22 I C 2.581 178.600 176.117 -0.163 0.000 1.102 22 I CA 1.343 62.407 61.300 -0.394 0.000 1.385 22 I CB -0.427 37.161 38.000 -0.686 0.000 1.064 22 I HN 0.244 nan 8.210 nan 0.000 0.414 23 K N 0.323 120.639 120.400 -0.141 0.000 2.015 23 K HA -0.307 4.012 4.320 -0.000 0.000 0.216 23 K C 2.191 178.792 176.600 0.002 0.000 1.052 23 K CA 2.327 58.584 56.287 -0.051 0.000 0.937 23 K CB -0.584 31.889 32.500 -0.044 0.000 0.719 23 K HN 0.458 nan 8.250 nan 0.000 0.446 24 D N -0.262 120.136 120.400 -0.003 0.000 2.133 24 D HA -0.217 4.423 4.640 -0.000 0.000 0.195 24 D C 1.667 178.029 176.300 0.102 0.000 0.997 24 D CA 1.647 55.674 54.000 0.044 0.000 0.840 24 D CB -0.031 40.780 40.800 0.018 0.000 0.947 24 D HN 0.399 nan 8.370 nan 0.000 0.452 25 A N 0.397 123.266 122.820 0.081 0.000 1.898 25 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 25 A C 2.643 180.382 177.584 0.258 0.000 1.181 25 A CA 1.264 53.404 52.037 0.170 0.000 0.620 25 A CB -0.710 18.389 19.000 0.165 0.000 0.819 25 A HN 0.241 nan 8.150 nan 0.000 0.442 26 V N 0.316 120.331 119.914 0.169 0.000 2.427 26 V HA -0.188 3.931 4.120 -0.000 0.000 0.248 26 V C 2.607 178.847 176.094 0.243 0.000 1.051 26 V CA 1.923 64.334 62.300 0.184 0.000 1.048 26 V CB -0.735 31.134 31.823 0.077 0.000 0.666 26 V HN 0.476 nan 8.190 nan 0.000 0.456 27 R N -0.905 119.710 120.500 0.191 0.000 2.153 27 R HA 0.027 4.366 4.340 -0.000 0.000 0.218 27 R C 1.936 178.334 176.300 0.164 0.000 1.072 27 R CA 0.873 57.070 56.100 0.162 0.000 0.990 27 R CB -1.292 29.074 30.300 0.110 0.000 0.889 27 R HN 0.543 nan 8.270 nan 0.000 0.452 28 F N 0.816 120.822 119.950 0.093 0.000 2.060 28 F HA -0.134 4.392 4.527 -0.000 0.000 0.295 28 F C 2.088 177.942 175.800 0.088 0.000 1.120 28 F CA 1.119 59.152 58.000 0.056 0.000 1.205 28 F CB -0.544 38.473 39.000 0.029 0.000 0.986 28 F HN -0.036 nan 8.300 nan 0.000 0.470 29 F N 0.829 120.861 119.950 0.137 0.000 2.087 29 F HA -0.297 4.230 4.527 -0.000 0.000 0.299 29 F C 2.547 178.332 175.800 -0.025 0.000 1.100 29 F CA 2.185 60.221 58.000 0.060 0.000 1.226 29 F CB -0.825 38.286 39.000 0.186 0.000 0.983 29 F HN -0.049 nan 8.300 nan 0.000 0.479 30 S N -0.415 115.457 115.700 0.286 0.000 2.419 30 S HA -0.128 4.341 4.470 -0.000 0.000 0.235 30 S C 1.904 176.468 174.600 -0.061 0.000 1.019 30 S CA 1.141 59.444 58.200 0.173 0.000 0.982 30 S CB -0.749 62.575 63.200 0.207 0.000 0.789 30 S HN 0.613 nan 8.310 nan 0.000 0.490 31 G N 1.025 109.714 108.800 -0.186 0.000 3.159 31 G HA2 0.170 4.130 3.960 -0.000 0.000 0.232 31 G HA3 0.170 4.130 3.960 -0.000 0.000 0.232 31 G C 0.452 175.116 174.900 -0.394 0.000 1.116 31 G CA 0.102 45.052 45.100 -0.250 0.000 0.767 31 G HN 0.534 nan 8.290 nan 0.000 0.547 32 T N 0.050 114.281 114.554 -0.539 0.000 2.898 32 T HA 0.426 4.776 4.350 -0.000 0.000 0.301 32 T C -2.648 171.760 174.700 -0.486 0.000 1.049 32 T CA -1.477 60.268 62.100 -0.591 0.000 1.095 32 T CB 1.441 69.882 68.868 -0.713 0.000 0.976 32 T HN -0.160 nan 8.240 nan 0.000 0.539 33 P HA 0.163 nan 4.420 nan 0.000 0.262 33 P C -0.595 176.411 177.300 -0.491 0.000 1.182 33 P CA -0.254 62.594 63.100 -0.420 0.000 0.761 33 P CB 0.258 31.760 31.700 -0.329 0.000 0.795 34 V N 5.143 124.732 119.914 -0.542 0.000 2.498 34 V HA 0.194 4.314 4.120 -0.000 0.000 0.279 34 V C 0.337 176.064 176.094 -0.613 0.000 1.048 34 V CA 0.095 62.041 62.300 -0.591 0.000 0.967 34 V CB 0.170 31.465 31.823 -0.880 0.000 0.988 34 V HN 0.603 nan 8.190 nan 0.000 0.473 35 H N 0.982 119.936 119.070 -0.193 0.000 2.834 35 H HA 0.535 5.091 4.556 -0.000 0.000 0.369 35 H C 0.391 175.718 175.328 -0.001 0.000 1.174 35 H CA -0.229 55.786 56.048 -0.055 0.000 1.165 35 H CB 1.602 31.406 29.762 0.070 0.000 1.820 35 H HN 0.787 nan 8.280 nan 0.000 0.558 36 S N 0.816 116.630 115.700 0.190 0.000 2.572 36 S HA 0.017 4.486 4.470 -0.000 0.000 0.262 36 S C -0.133 174.589 174.600 0.202 0.000 1.375 36 S CA -0.539 57.760 58.200 0.165 0.000 0.996 36 S CB 0.382 63.671 63.200 0.147 0.000 0.892 36 S HN 0.426 nan 8.310 nan 0.000 0.562 37 L N 2.391 123.737 121.223 0.205 0.000 2.294 37 L HA 0.574 4.914 4.340 -0.000 0.000 0.283 37 L C -2.340 174.610 176.870 0.134 0.000 1.015 37 L CA -2.099 52.857 54.840 0.193 0.000 0.831 37 L CB 1.080 43.284 42.059 0.242 0.000 1.217 37 L HN 0.565 nan 8.230 nan 0.000 0.420 38 P HA 0.364 nan 4.420 nan 0.000 0.276 38 P C -2.832 174.534 177.300 0.110 0.000 1.261 38 P CA -1.568 61.581 63.100 0.082 0.000 0.800 38 P CB -0.182 31.530 31.700 0.020 0.000 1.066 39 P HA 0.040 nan 4.420 nan 0.000 0.270 39 P C -1.673 175.656 177.300 0.049 0.000 1.227 39 P CA -0.850 62.312 63.100 0.103 0.000 0.788 39 P CB -0.786 30.980 31.700 0.111 0.000 0.926 40 P HA 0.036 nan 4.420 nan 0.000 0.229 40 P C 0.080 177.391 177.300 0.019 0.000 1.160 40 P CA 1.244 64.361 63.100 0.029 0.000 0.777 40 P CB 0.584 32.311 31.700 0.044 0.000 0.814 41 E N -0.612 119.602 120.200 0.022 0.000 2.312 41 E HA 0.401 4.751 4.350 -0.000 0.000 0.267 41 E C -0.141 176.526 176.600 0.112 0.000 0.894 41 E CA -0.936 55.496 56.400 0.053 0.000 0.773 41 E CB 2.142 31.874 29.700 0.054 0.000 1.241 41 E HN -0.071 nan 8.360 nan 0.000 0.432 42 R N 1.305 121.832 120.500 0.045 0.000 2.500 42 R HA 0.538 4.878 4.340 -0.000 0.000 0.275 42 R C -0.534 175.808 176.300 0.071 0.000 1.051 42 R CA -0.297 55.771 56.100 -0.053 0.000 1.088 42 R CB 0.448 30.677 30.300 -0.120 0.000 1.063 42 R HN 0.434 nan 8.270 nan 0.000 0.511 43 F N -2.265 117.619 119.950 -0.111 0.000 2.693 43 F HA 0.358 4.884 4.527 -0.000 0.000 0.309 43 F C -0.965 174.792 175.800 -0.072 0.000 1.129 43 F CA -1.366 56.586 58.000 -0.080 0.000 0.948 43 F CB 1.193 40.145 39.000 -0.081 0.000 1.315 43 F HN 0.258 nan 8.300 nan 0.000 0.447 44 Q N 0.920 120.799 119.800 0.131 0.000 2.260 44 Q HA 0.711 5.051 4.340 -0.000 0.000 0.238 44 Q C -0.120 175.984 176.000 0.173 0.000 0.948 44 Q CA -0.191 55.645 55.803 0.055 0.000 0.895 44 Q CB 1.788 30.560 28.738 0.057 0.000 1.218 44 Q HN 1.293 nan 8.270 nan 0.000 0.470 45 G N -0.467 108.395 108.800 0.104 0.000 2.375 45 G HA2 0.296 4.256 3.960 -0.000 0.000 0.663 45 G HA3 0.296 4.256 3.960 -0.000 0.000 0.663 45 G C -1.629 173.363 174.900 0.154 0.000 1.391 45 G CA -0.523 44.679 45.100 0.169 0.000 0.949 45 G HN 0.695 nan 8.290 nan 0.000 0.646 46 A N -0.372 122.560 122.820 0.188 0.000 2.294 46 A HA 1.169 5.489 4.320 -0.000 0.000 0.330 46 A C 0.882 178.666 177.584 0.334 0.000 1.133 46 A CA 0.565 52.717 52.037 0.192 0.000 0.836 46 A CB 1.601 20.682 19.000 0.136 0.000 1.190 46 A HN 2.765 nan 8.150 nan 0.000 0.492 47 G N -1.360 107.645 108.800 0.341 0.000 2.356 47 G HA2 0.509 4.469 3.960 -0.000 0.000 0.281 47 G HA3 0.509 4.469 3.960 -0.000 0.000 0.281 47 G C -1.583 173.577 174.900 0.433 0.000 1.246 47 G CA 0.165 45.570 45.100 0.509 0.000 0.889 47 G HN 1.249 nan 8.290 nan 0.000 0.486 48 V N 0.503 120.761 119.914 0.574 0.000 2.815 48 V HA 0.841 4.961 4.120 -0.000 0.000 0.314 48 V C -0.789 175.704 176.094 0.666 0.000 1.064 48 V CA -0.633 61.922 62.300 0.425 0.000 0.952 48 V CB 1.262 33.289 31.823 0.341 0.000 1.020 48 V HN 1.138 nan 8.190 nan 0.000 0.439 49 Y N 0.844 121.431 120.300 0.478 0.000 2.571 49 Y HA 0.936 5.486 4.550 -0.000 0.000 0.341 49 Y C -0.490 175.699 175.900 0.481 0.000 1.076 49 Y CA -1.277 57.174 58.100 0.585 0.000 1.029 49 Y CB 1.670 40.426 38.460 0.492 0.000 1.308 49 Y HN 0.776 nan 8.280 nan 0.000 0.461 50 A N 2.659 125.883 122.820 0.674 0.000 2.365 50 A HA 0.798 5.117 4.320 -0.000 0.000 0.318 50 A C -2.011 175.695 177.584 0.203 0.000 1.091 50 A CA -0.753 51.450 52.037 0.277 0.000 0.763 50 A CB 1.395 20.521 19.000 0.211 0.000 1.248 50 A HN 0.617 nan 8.150 nan 0.000 0.442 51 L N 1.636 122.870 121.223 0.019 0.000 2.317 51 L HA 0.632 4.972 4.340 -0.000 0.000 0.281 51 L C -0.983 175.730 176.870 -0.262 0.000 1.024 51 L CA -0.244 54.653 54.840 0.095 0.000 0.810 51 L CB 0.906 43.108 42.059 0.238 0.000 1.240 51 L HN 0.670 nan 8.230 nan 0.000 0.427 52 Y N 2.040 122.389 120.300 0.083 0.000 2.536 52 Y HA 0.506 5.056 4.550 -0.000 0.000 0.347 52 Y C -0.957 174.823 175.900 -0.199 0.000 1.000 52 Y CA -0.678 57.385 58.100 -0.062 0.000 1.051 52 Y CB 2.011 40.520 38.460 0.082 0.000 1.259 52 Y HN 0.431 nan 8.280 nan 0.000 0.468 53 Y N 0.934 120.967 120.300 -0.444 0.000 2.409 53 Y HA 0.436 4.986 4.550 -0.000 0.000 0.343 53 Y C 0.414 176.103 175.900 -0.351 0.000 0.973 53 Y CA -1.098 56.577 58.100 -0.709 0.000 1.064 53 Y CB 1.944 39.797 38.460 -1.013 0.000 1.207 53 Y HN 0.680 nan 8.280 nan 0.000 0.452 54 T N 0.641 114.679 114.554 -0.860 0.000 3.170 54 T HA 0.404 4.754 4.350 -0.000 0.000 0.288 54 T C 0.686 174.838 174.700 -0.915 0.000 0.992 54 T CA 0.121 61.842 62.100 -0.632 0.000 0.909 54 T CB -0.103 68.539 68.868 -0.376 0.000 1.133 54 T HN 0.738 nan 8.240 nan 0.000 0.530 55 G N 0.415 108.194 108.800 -1.702 0.000 2.494 55 G HA2 0.418 4.378 3.960 -0.000 0.000 0.270 55 G HA3 0.418 4.378 3.960 -0.000 0.000 0.270 55 G C 0.062 174.566 174.900 -0.659 0.000 1.423 55 G CA -0.530 43.895 45.100 -1.124 0.000 1.055 55 G HN 0.521 nan 8.290 nan 0.000 0.536 56 H N -1.653 117.494 119.070 0.129 0.000 2.885 56 H HA 0.098 4.654 4.556 -0.000 0.000 0.254 56 H C -0.643 174.833 175.328 0.247 0.000 1.185 56 H CA -0.778 55.367 56.048 0.161 0.000 1.029 56 H CB 0.072 29.874 29.762 0.066 0.000 1.743 56 H HN 0.408 nan 8.280 nan 0.000 0.632 57 Y N 3.713 124.221 120.300 0.346 0.000 2.721 57 Y HA -0.107 4.442 4.550 -0.000 0.000 0.329 57 Y C 1.633 177.597 175.900 0.106 0.000 1.211 57 Y CA 0.078 58.293 58.100 0.191 0.000 1.512 57 Y CB 0.904 39.446 38.460 0.137 0.000 1.249 57 Y HN 0.129 nan 8.280 nan 0.000 0.549 58 S N 5.065 120.464 115.700 -0.502 0.000 2.365 58 S HA -0.287 4.183 4.470 -0.000 0.000 0.225 58 S C 1.862 176.226 174.600 -0.395 0.000 1.039 58 S CA 1.865 59.852 58.200 -0.355 0.000 1.033 58 S CB -0.774 62.263 63.200 -0.272 0.000 0.887 58 S HN 0.811 nan 8.310 nan 0.000 0.447 59 L N -0.857 119.929 121.223 -0.728 0.000 2.127 59 L HA -0.076 4.264 4.340 -0.000 0.000 0.211 59 L C 1.854 178.764 176.870 0.067 0.000 1.089 59 L CA 1.227 55.854 54.840 -0.356 0.000 0.757 59 L CB -0.588 41.206 42.059 -0.442 0.000 0.899 59 L HN 0.347 nan 8.230 nan 0.000 0.434 60 Y N -1.606 118.691 120.300 -0.004 0.000 2.507 60 Y HA 0.050 4.600 4.550 -0.000 0.000 0.254 60 Y C 1.773 177.726 175.900 0.089 0.000 1.171 60 Y CA -0.945 57.259 58.100 0.173 0.000 1.238 60 Y CB -0.605 38.050 38.460 0.326 0.000 1.148 60 Y HN 0.118 nan 8.280 nan 0.000 0.525 61 D N 1.164 121.623 120.400 0.100 0.000 2.190 61 D HA -0.226 4.414 4.640 -0.000 0.000 0.200 61 D C 1.991 178.249 176.300 -0.070 0.000 0.992 61 D CA 1.396 55.438 54.000 0.070 0.000 0.854 61 D CB 0.281 41.087 40.800 0.011 0.000 0.936 61 D HN 0.355 nan 8.370 nan 0.000 0.462 62 E N -0.939 119.040 120.200 -0.368 0.000 2.097 62 E HA -0.241 4.108 4.350 -0.000 0.000 0.196 62 E C 1.868 178.295 176.600 -0.288 0.000 1.000 62 E CA 1.245 57.338 56.400 -0.512 0.000 0.804 62 E CB -0.483 28.463 29.700 -1.258 0.000 0.740 62 E HN 0.428 nan 8.360 nan 0.000 0.454 63 Y N 0.630 120.857 120.300 -0.121 0.000 2.241 63 Y HA -0.248 4.302 4.550 -0.000 0.000 0.286 63 Y C 2.671 178.523 175.900 -0.080 0.000 1.166 63 Y CA 1.499 59.599 58.100 0.001 0.000 1.203 63 Y CB -0.868 37.669 38.460 0.128 0.000 0.977 63 Y HN 0.186 nan 8.280 nan 0.000 0.529 64 S N -0.351 115.363 115.700 0.022 0.000 2.507 64 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 64 S C 1.778 176.349 174.600 -0.048 0.000 0.988 64 S CA 0.793 58.936 58.200 -0.094 0.000 0.944 64 S CB -0.189 62.910 63.200 -0.168 0.000 0.762 64 S HN 0.482 nan 8.310 nan 0.000 0.526 65 R N 0.221 120.702 120.500 -0.031 0.000 2.146 65 R HA 0.411 4.751 4.340 -0.000 0.000 0.206 65 R C 2.115 178.401 176.300 -0.024 0.000 1.049 65 R CA 0.667 56.746 56.100 -0.034 0.000 1.029 65 R CB -0.276 29.999 30.300 -0.041 0.000 0.949 65 R HN 0.382 nan 8.270 nan 0.000 0.471 66 I N 1.324 121.898 120.570 0.006 0.000 2.394 66 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 66 I C 0.748 176.885 176.117 0.034 0.000 1.136 66 I CA 1.478 62.808 61.300 0.050 0.000 1.425 66 I CB -0.195 37.882 38.000 0.127 0.000 1.079 66 I HN 0.236 nan 8.210 nan 0.000 0.425 67 N N 0.019 118.724 118.700 0.007 0.000 2.235 67 N HA 0.053 4.793 4.740 -0.000 0.000 0.209 67 N C 1.575 176.953 175.510 -0.221 0.000 1.122 67 N CA -0.247 52.737 53.050 -0.110 0.000 0.845 67 N CB 0.330 38.763 38.487 -0.090 0.000 1.004 67 N HN 0.171 nan 8.380 nan 0.000 0.499 68 R N 1.734 122.147 120.500 -0.145 0.000 2.080 68 R HA -0.070 4.270 4.340 -0.000 0.000 0.236 68 R C 1.227 177.417 176.300 -0.184 0.000 1.137 68 R CA 1.600 57.611 56.100 -0.148 0.000 0.943 68 R CB 0.184 30.433 30.300 -0.085 0.000 0.846 68 R HN 0.088 nan 8.270 nan 0.000 0.431 69 K N -1.282 119.021 120.400 -0.160 0.000 2.367 69 K HA 0.294 4.614 4.320 -0.000 0.000 0.194 69 K C -0.341 176.143 176.600 -0.193 0.000 1.027 69 K CA 0.370 56.568 56.287 -0.148 0.000 1.075 69 K CB 1.478 33.923 32.500 -0.091 0.000 0.845 69 K HN 0.233 nan 8.250 nan 0.000 0.529 70 A N 0.306 122.965 122.820 -0.268 0.000 2.586 70 A HA 0.457 4.777 4.320 -0.000 0.000 0.291 70 A C -1.865 175.467 177.584 -0.419 0.000 1.062 70 A CA -0.839 51.022 52.037 -0.293 0.000 0.666 70 A CB 0.384 19.310 19.000 -0.124 0.000 1.281 70 A HN 0.154 nan 8.150 nan 0.000 0.421 71 Y N 2.480 122.634 120.300 -0.243 0.000 2.636 71 Y HA 0.192 4.742 4.550 -0.000 0.000 0.341 71 Y C 1.302 177.031 175.900 -0.284 0.000 1.169 71 Y CA -0.392 57.463 58.100 -0.408 0.000 1.498 71 Y CB 0.138 38.099 38.460 -0.832 0.000 1.362 71 Y HN 0.671 nan 8.280 nan 0.000 0.494 72 N N 1.209 119.929 118.700 0.034 0.000 2.333 72 N HA 0.008 4.748 4.740 -0.000 0.000 0.183 72 N C -0.197 175.406 175.510 0.155 0.000 1.030 72 N CA 0.481 53.597 53.050 0.110 0.000 0.867 72 N CB 0.260 38.808 38.487 0.103 0.000 1.027 72 N HN 0.297 nan 8.380 nan 0.000 0.435 73 L N 3.853 125.212 121.223 0.227 0.000 2.295 73 L HA 0.477 4.817 4.340 -0.000 0.000 0.281 73 L C -2.553 174.383 176.870 0.111 0.000 1.018 73 L CA -2.283 52.663 54.840 0.176 0.000 0.841 73 L CB 1.125 43.382 42.059 0.331 0.000 1.218 73 L HN -0.074 nan 8.230 nan 0.000 0.424 74 P HA 0.113 nan 4.420 nan 0.000 0.272 74 P C 0.633 177.726 177.300 -0.345 0.000 1.230 74 P CA -0.010 62.737 63.100 -0.589 0.000 0.788 74 P CB 1.379 32.649 31.700 -0.716 0.000 0.949 75 I N 0.046 120.314 120.570 -0.502 0.000 3.941 75 I HA 0.167 4.336 4.170 -0.000 0.000 0.321 75 I C -0.446 175.448 176.117 -0.372 0.000 1.284 75 I CA 0.110 61.046 61.300 -0.608 0.000 1.226 75 I CB 0.255 37.563 38.000 -1.153 0.000 1.045 75 I HN 0.221 nan 8.210 nan 0.000 0.420 76 Y N -0.484 119.610 120.300 -0.344 0.000 2.474 76 Y HA 0.475 5.024 4.550 -0.000 0.000 0.326 76 Y C -1.666 174.169 175.900 -0.108 0.000 1.160 76 Y CA -0.888 57.143 58.100 -0.115 0.000 1.056 76 Y CB 1.436 39.916 38.460 0.034 0.000 1.330 76 Y HN -0.355 nan 8.280 nan 0.000 0.447 77 V N 5.059 124.509 119.914 -0.774 0.000 2.656 77 V HA 0.947 5.067 4.120 -0.000 0.000 0.307 77 V C -0.076 175.465 176.094 -0.921 0.000 1.051 77 V CA 0.077 62.003 62.300 -0.623 0.000 0.893 77 V CB 1.595 33.169 31.823 -0.415 0.000 0.999 77 V HN 1.011 nan 8.190 nan 0.000 0.426 78 G N 3.491 111.708 108.800 -0.973 0.000 2.866 78 G HA2 0.855 4.814 3.960 -0.000 0.000 0.289 78 G HA3 0.855 4.814 3.960 -0.000 0.000 0.289 78 G C -1.453 173.011 174.900 -0.727 0.000 1.396 78 G CA -0.764 43.811 45.100 -0.875 0.000 0.848 78 G HN 0.844 nan 8.290 nan 0.000 0.515 79 K N -1.970 118.334 120.400 -0.160 0.000 2.551 79 K HA 0.796 5.116 4.320 -0.000 0.000 0.269 79 K C -1.379 175.323 176.600 0.171 0.000 0.949 79 K CA -0.873 55.439 56.287 0.042 0.000 0.849 79 K CB 2.279 34.739 32.500 -0.068 0.000 1.411 79 K HN 1.176 nan 8.250 nan 0.000 0.432 80 A N 2.131 125.044 122.820 0.156 0.000 2.375 80 A HA 0.591 4.911 4.320 -0.000 0.000 0.295 80 A C -1.085 176.481 177.584 -0.031 0.000 1.066 80 A CA -0.763 51.304 52.037 0.051 0.000 0.722 80 A CB 1.524 20.577 19.000 0.087 0.000 1.206 80 A HN 0.400 nan 8.150 nan 0.000 0.435 81 V N 3.938 123.751 119.914 -0.168 0.000 2.743 81 V HA 0.463 4.582 4.120 -0.000 0.000 0.301 81 V C -1.871 174.169 176.094 -0.090 0.000 1.057 81 V CA -1.422 60.762 62.300 -0.192 0.000 1.006 81 V CB 1.464 32.976 31.823 -0.518 0.000 1.024 81 V HN 0.854 nan 8.190 nan 0.000 0.473 82 P HA 0.194 nan 4.420 nan 0.000 0.272 82 P C -0.491 176.823 177.300 0.023 0.000 1.223 82 P CA -0.239 62.877 63.100 0.026 0.000 0.784 82 P CB 0.484 32.225 31.700 0.070 0.000 0.923 83 A N 2.155 124.983 122.820 0.013 0.000 2.581 83 A HA 0.318 4.638 4.320 -0.000 0.000 0.257 83 A C 1.214 178.830 177.584 0.054 0.000 1.022 83 A CA 0.862 52.908 52.037 0.016 0.000 0.812 83 A CB -1.811 17.194 19.000 0.008 0.000 0.918 83 A HN 0.995 nan 8.150 nan 0.000 0.516 84 G N 2.779 111.620 108.800 0.069 0.000 2.540 84 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.260 84 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.260 84 G C 0.142 175.166 174.900 0.205 0.000 0.993 84 G CA 0.420 45.591 45.100 0.118 0.000 1.327 84 G HN 2.212 nan 8.290 nan 0.000 0.485 85 W N 3.963 125.264 121.300 0.002 0.000 3.330 85 W HA 0.251 4.911 4.660 -0.000 0.000 0.348 85 W C 0.735 177.251 176.519 -0.004 0.000 1.205 85 W CA -0.608 56.737 57.345 0.001 0.000 1.841 85 W CB -0.174 29.287 29.460 0.002 0.000 1.084 85 W HN 0.743 nan 8.180 nan 0.000 0.665 86 R N 1.395 122.019 120.500 0.207 0.000 3.585 86 R HA 0.433 4.773 4.340 -0.000 0.000 0.324 86 R C 0.369 176.688 176.300 0.031 0.000 1.372 86 R CA 0.311 56.438 56.100 0.046 0.000 1.291 86 R CB -0.679 29.667 30.300 0.077 0.000 1.470 86 R HN 0.042 nan 8.270 nan 0.000 0.633 87 Q N -0.348 119.468 119.800 0.026 0.000 2.474 87 Q HA -0.140 4.200 4.340 -0.000 0.000 0.282 87 Q C 0.288 176.310 176.000 0.037 0.000 1.323 87 Q CA 0.905 56.721 55.803 0.021 0.000 0.820 87 Q CB -2.606 nan 28.738 nan 0.000 0.914 87 Q HN 1.185 nan 8.270 nan 0.000 0.304 88 S N 0.571 116.302 115.700 0.051 0.000 2.519 88 S HA 0.460 4.929 4.470 -0.000 0.000 0.282 88 S C 1.481 176.100 174.600 0.031 0.000 1.322 88 S CA 2.124 60.354 58.200 0.049 0.000 1.024 88 S CB -0.113 nan 63.200 nan 0.000 0.777 88 S HN 2.617 nan 8.310 nan 0.000 0.483 89 R N -0.005 120.512 120.500 0.028 0.000 1.316 89 R HA 0.419 4.759 4.340 -0.000 0.000 0.055 89 R C 1.486 177.791 176.300 0.009 0.000 0.424 89 R CA 2.345 58.455 56.100 0.017 0.000 2.103 89 R CB -1.486 nan 30.300 nan 0.000 0.462 89 R HN 2.293 nan 8.270 nan 0.000 0.779 90 I N -0.718 119.855 120.570 0.005 0.000 2.997 90 I HA 0.716 4.886 4.170 -0.000 0.000 0.329 90 I C 0.721 176.838 176.117 -0.000 0.000 1.367 90 I CA 0.230 61.530 61.300 0.000 0.000 0.902 90 I CB -0.431 37.568 38.000 -0.002 0.000 2.104 90 I HN 1.236 nan 8.210 nan 0.000 0.581 91 S N 0.927 116.627 115.700 0.000 0.000 2.704 91 S HA 0.832 5.302 4.470 -0.000 0.000 0.305 91 S C 0.175 174.773 174.600 -0.003 0.000 1.107 91 S CA -0.256 57.948 58.200 0.006 0.000 0.993 91 S CB 1.006 64.218 63.200 0.020 0.000 1.110 91 S HN 0.749 nan 8.310 nan 0.000 0.534 92 D N -0.981 119.426 120.400 0.012 0.000 2.570 92 D HA 0.233 4.873 4.640 -0.000 0.000 0.266 92 D C -1.013 175.333 176.300 0.077 0.000 1.182 92 D CA -0.311 53.695 54.000 0.010 0.000 1.088 92 D CB -0.036 40.775 40.800 0.019 0.000 1.186 92 D HN 0.387 nan 8.370 nan 0.000 0.618 93 H N -0.907 118.167 119.070 0.006 0.000 2.872 93 H HA 0.477 5.033 4.556 -0.000 0.000 0.273 93 H C 0.424 175.756 175.328 0.006 0.000 1.205 93 H CA 0.504 56.556 56.048 0.007 0.000 1.342 93 H CB 0.384 30.150 29.762 0.008 0.000 1.469 93 H HN 0.720 nan 8.280 nan 0.000 0.487 94 E N 1.431 121.697 120.200 0.111 0.000 3.027 94 E HA 0.217 4.567 4.350 -0.000 0.000 0.221 94 E C 0.821 177.428 176.600 0.011 0.000 1.070 94 E CA 0.486 56.909 56.400 0.038 0.000 1.705 94 E CB 0.013 29.736 29.700 0.039 0.000 1.998 94 E HN 0.526 nan 8.360 nan 0.000 0.976 95 T N -0.098 114.472 114.554 0.026 0.000 3.305 95 T HA 0.578 4.928 4.350 -0.000 0.000 0.348 95 T C 0.821 175.534 174.700 0.022 0.000 1.394 95 T CA 0.593 62.702 62.100 0.014 0.000 1.549 95 T CB 0.018 68.892 68.868 0.011 0.000 0.962 95 T HN 0.675 nan 8.240 nan 0.000 0.609 96 R N 0.592 121.100 120.500 0.014 0.000 2.319 96 R HA 0.787 5.127 4.340 -0.000 0.000 0.204 96 R C 0.908 177.224 176.300 0.027 0.000 0.954 96 R CA 0.717 56.833 56.100 0.028 0.000 1.066 96 R CB -0.689 29.622 30.300 0.018 0.000 0.991 96 R HN 1.183 nan 8.270 nan 0.000 0.486 97 A N -0.288 122.542 122.820 0.017 0.000 2.331 97 A HA 0.826 5.145 4.320 -0.000 0.000 0.320 97 A C 0.327 177.914 177.584 0.005 0.000 1.138 97 A CA -0.228 51.820 52.037 0.017 0.000 0.790 97 A CB 1.414 20.422 19.000 0.014 0.000 1.206 97 A HN 0.869 nan 8.150 nan 0.000 0.470 98 G N -0.662 108.140 108.800 0.003 0.000 2.695 98 G HA2 0.520 4.480 3.960 -0.000 0.000 0.290 98 G HA3 0.520 4.480 3.960 -0.000 0.000 0.290 98 G C -0.397 174.476 174.900 -0.045 0.000 1.410 98 G CA -0.269 44.818 45.100 -0.022 0.000 0.844 98 G HN 0.722 nan 8.290 nan 0.000 0.478 99 S N 0.232 115.876 115.700 -0.093 0.000 2.661 99 S HA 0.128 4.598 4.470 -0.000 0.000 0.245 99 S C 1.441 175.916 174.600 -0.209 0.000 1.117 99 S CA -0.331 57.763 58.200 -0.177 0.000 1.091 99 S CB 0.477 63.545 63.200 -0.219 0.000 0.887 99 S HN 0.719 nan 8.310 nan 0.000 0.491 100 E N 1.076 121.199 120.200 -0.128 0.000 2.106 100 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 100 E C 1.837 178.355 176.600 -0.136 0.000 0.984 100 E CA 0.610 56.939 56.400 -0.119 0.000 0.806 100 E CB -0.479 29.177 29.700 -0.074 0.000 0.750 100 E HN 0.453 nan 8.360 nan 0.000 0.458 101 L N 1.879 123.038 121.223 -0.106 0.000 1.955 101 L HA -0.161 4.179 4.340 -0.000 0.000 0.213 101 L C 2.690 179.364 176.870 -0.327 0.000 1.072 101 L CA 2.378 57.169 54.840 -0.082 0.000 0.755 101 L CB -1.283 40.842 42.059 0.110 0.000 0.888 101 L HN 0.190 nan 8.230 nan 0.000 0.432 102 S N -0.438 114.856 115.700 -0.677 0.000 2.368 102 S HA -0.298 4.172 4.470 -0.000 0.000 0.226 102 S C 1.853 176.148 174.600 -0.508 0.000 1.044 102 S CA 2.143 59.786 58.200 -0.929 0.000 1.062 102 S CB -0.685 61.616 63.200 -1.499 0.000 0.931 102 S HN 0.707 nan 8.310 nan 0.000 0.440 103 N N 0.050 118.512 118.700 -0.396 0.000 2.094 103 N HA -0.181 4.558 4.740 -0.000 0.000 0.191 103 N C 2.048 177.381 175.510 -0.296 0.000 1.023 103 N CA 1.376 54.253 53.050 -0.287 0.000 0.857 103 N CB -0.156 38.197 38.487 -0.223 0.000 1.013 103 N HN 0.229 nan 8.380 nan 0.000 0.426 104 R N 1.262 121.571 120.500 -0.318 0.000 2.073 104 R HA 0.110 4.450 4.340 -0.000 0.000 0.229 104 R C 1.869 177.834 176.300 -0.559 0.000 1.120 104 R CA 0.867 56.737 56.100 -0.384 0.000 0.967 104 R CB -0.426 29.720 30.300 -0.256 0.000 0.862 104 R HN 0.226 nan 8.270 nan 0.000 0.436 105 I N 0.231 120.494 120.570 -0.511 0.000 2.208 105 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 105 I C 2.193 178.176 176.117 -0.224 0.000 1.097 105 I CA 1.510 62.564 61.300 -0.411 0.000 1.363 105 I CB -0.207 37.614 38.000 -0.298 0.000 1.051 105 I HN 0.136 nan 8.210 nan 0.000 0.413 106 R N 0.207 120.570 120.500 -0.227 0.000 2.127 106 R HA -0.208 4.132 4.340 -0.000 0.000 0.238 106 R C 2.250 178.463 176.300 -0.146 0.000 1.134 106 R CA 1.399 57.408 56.100 -0.151 0.000 0.975 106 R CB -0.347 29.858 30.300 -0.159 0.000 0.865 106 R HN 0.453 nan 8.270 nan 0.000 0.447 107 E N 0.089 120.144 120.200 -0.241 0.000 2.046 107 E HA -0.183 4.167 4.350 -0.000 0.000 0.190 107 E C 1.679 178.159 176.600 -0.201 0.000 0.982 107 E CA 1.006 57.264 56.400 -0.236 0.000 0.800 107 E CB 0.091 29.609 29.700 -0.304 0.000 0.756 107 E HN 0.436 nan 8.360 nan 0.000 0.449 108 H N -0.282 118.678 119.070 -0.182 0.000 2.353 108 H HA -0.109 4.447 4.556 -0.000 0.000 0.298 108 H C 2.082 177.434 175.328 0.040 0.000 1.103 108 H CA 1.350 57.327 56.048 -0.119 0.000 1.293 108 H CB -0.945 28.842 29.762 0.043 0.000 1.372 108 H HN 0.351 nan 8.280 nan 0.000 0.501 109 G N 0.608 109.475 108.800 0.113 0.000 2.446 109 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 109 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 109 G C 1.988 176.910 174.900 0.036 0.000 1.168 109 G CA 0.778 45.911 45.100 0.054 0.000 0.771 109 G HN 0.328 nan 8.290 nan 0.000 0.551 110 R N 0.133 120.641 120.500 0.012 0.000 2.091 110 R HA -0.068 4.272 4.340 -0.000 0.000 0.238 110 R C 2.507 178.826 176.300 0.032 0.000 1.136 110 R CA 1.559 57.664 56.100 0.009 0.000 0.959 110 R CB -0.424 29.866 30.300 -0.016 0.000 0.856 110 R HN 0.483 nan 8.270 nan 0.000 0.437 111 N N -0.014 118.710 118.700 0.040 0.000 2.223 111 N HA -0.129 4.611 4.740 -0.000 0.000 0.185 111 N C 1.744 177.374 175.510 0.201 0.000 1.016 111 N CA 0.883 53.980 53.050 0.079 0.000 0.863 111 N CB -0.019 38.441 38.487 -0.045 0.000 0.983 111 N HN 0.183 nan 8.380 nan 0.000 0.429 112 I N 0.909 121.581 120.570 0.171 0.000 2.353 112 I HA -0.166 4.004 4.170 -0.000 0.000 0.248 112 I C 2.448 178.594 176.117 0.049 0.000 1.119 112 I CA 0.380 61.737 61.300 0.095 0.000 1.417 112 I CB -0.217 37.689 38.000 -0.157 0.000 1.078 112 I HN 0.121 nan 8.210 nan 0.000 0.421 113 A N 1.176 124.021 122.820 0.042 0.000 1.908 113 A HA -0.296 4.023 4.320 -0.000 0.000 0.218 113 A C 2.531 180.135 177.584 0.033 0.000 1.181 113 A CA 2.544 54.604 52.037 0.038 0.000 0.627 113 A CB -0.935 18.084 19.000 0.033 0.000 0.818 113 A HN 0.388 nan 8.150 nan 0.000 0.445 114 K N 0.206 120.628 120.400 0.036 0.000 2.439 114 K HA 0.101 4.420 4.320 -0.000 0.000 0.197 114 K C 1.191 177.795 176.600 0.006 0.000 1.041 114 K CA 1.416 57.716 56.287 0.021 0.000 0.970 114 K CB -1.668 30.843 32.500 0.019 0.000 0.773 114 K HN 0.864 nan 8.250 nan 0.000 0.479 115 T N -3.571 110.988 114.554 0.008 0.000 2.788 115 T HA 0.247 4.597 4.350 -0.000 0.000 0.287 115 T C 1.132 175.802 174.700 -0.051 0.000 1.007 115 T CA 0.190 62.258 62.100 -0.054 0.000 1.005 115 T CB 1.600 70.392 68.868 -0.126 0.000 1.012 115 T HN 0.036 nan 8.240 nan 0.000 0.530 116 S N 0.888 116.543 115.700 -0.075 0.000 2.492 116 S HA 0.048 4.518 4.470 -0.000 0.000 0.218 116 S C 1.506 176.072 174.600 -0.057 0.000 1.016 116 S CA 0.132 58.302 58.200 -0.051 0.000 0.916 116 S CB -0.215 62.956 63.200 -0.050 0.000 0.791 116 S HN 0.927 nan 8.310 nan 0.000 0.513 117 N N 0.834 119.459 118.700 -0.125 0.000 2.187 117 N HA 0.216 4.956 4.740 -0.000 0.000 0.212 117 N C -0.338 175.029 175.510 -0.239 0.000 1.152 117 N CA -0.040 52.887 53.050 -0.204 0.000 0.872 117 N CB -0.016 38.239 38.487 -0.385 0.000 1.025 117 N HN 0.237 nan 8.380 nan 0.000 0.514 118 L N 0.048 121.207 121.223 -0.107 0.000 2.385 118 L HA 0.435 4.774 4.340 -0.000 0.000 0.273 118 L C -1.070 175.909 176.870 0.181 0.000 0.990 118 L CA -0.941 53.945 54.840 0.076 0.000 0.821 118 L CB 2.157 44.254 42.059 0.062 0.000 1.279 118 L HN -0.057 nan 8.230 nan 0.000 0.412 119 D N 2.258 122.845 120.400 0.311 0.000 2.256 119 D HA 0.155 4.795 4.640 -0.000 0.000 0.240 119 D C 0.529 177.060 176.300 0.386 0.000 1.062 119 D CA -0.524 53.631 54.000 0.258 0.000 0.832 119 D CB 2.131 43.053 40.800 0.204 0.000 1.135 119 D HN 0.325 nan 8.370 nan 0.000 0.484 120 L N 4.077 125.459 121.223 0.266 0.000 2.127 120 L HA -0.141 4.199 4.340 -0.000 0.000 0.211 120 L C 2.103 179.166 176.870 0.321 0.000 1.089 120 L CA 1.505 56.507 54.840 0.269 0.000 0.757 120 L CB -0.523 41.616 42.059 0.132 0.000 0.899 120 L HN 0.612 nan 8.230 nan 0.000 0.434 121 C N -0.322 119.112 119.300 0.224 0.000 2.409 121 C HA -0.123 4.337 4.460 -0.000 0.000 0.284 121 C C 1.891 176.969 174.990 0.146 0.000 1.354 121 C CA 0.624 59.741 59.018 0.165 0.000 1.787 121 C CB -1.148 26.659 27.740 0.111 0.000 1.900 121 C HN 0.521 nan 8.230 nan 0.000 0.520 122 D N -0.719 119.783 120.400 0.171 0.000 2.336 122 D HA 0.133 4.772 4.640 -0.000 0.000 0.229 122 D C -0.065 176.118 176.300 -0.194 0.000 1.061 122 D CA 0.518 54.464 54.000 -0.091 0.000 0.875 122 D CB 0.022 40.664 40.800 -0.263 0.000 0.904 122 D HN 0.400 nan 8.370 nan 0.000 0.525 123 F N 0.277 120.288 119.950 0.101 0.000 2.495 123 F HA 0.307 4.833 4.527 -0.000 0.000 0.327 123 F C 0.644 176.525 175.800 0.135 0.000 1.103 123 F CA -0.519 57.569 58.000 0.147 0.000 0.949 123 F CB 1.787 40.891 39.000 0.174 0.000 1.142 123 F HN -0.385 nan 8.300 nan 0.000 0.457 124 S N 0.879 116.771 115.700 0.320 0.000 2.704 124 S HA 0.810 5.279 4.470 -0.000 0.000 0.296 124 S C -1.095 173.700 174.600 0.325 0.000 1.138 124 S CA -0.843 57.481 58.200 0.207 0.000 0.875 124 S CB 1.874 65.035 63.200 -0.065 0.000 1.151 124 S HN 0.830 nan 8.310 nan 0.000 0.500 125 C N 0.097 119.557 119.300 0.265 0.000 3.236 125 C HA 0.872 5.332 4.460 -0.000 0.000 0.312 125 C C -1.044 174.109 174.990 0.272 0.000 1.374 125 C CA -0.931 58.322 59.018 0.392 0.000 1.455 125 C CB 1.063 29.054 27.740 0.418 0.000 1.834 125 C HN 0.940 nan 8.230 nan 0.000 0.460 126 R N 0.268 120.965 120.500 0.328 0.000 2.795 126 R HA 0.860 5.200 4.340 -0.000 0.000 0.275 126 R C -1.549 174.856 176.300 0.175 0.000 0.981 126 R CA -0.271 55.812 56.100 -0.029 0.000 0.917 126 R CB 2.247 32.361 30.300 -0.311 0.000 1.202 126 R HN 0.872 nan 8.270 nan 0.000 0.469 127 F N -1.640 118.286 119.950 -0.040 0.000 2.654 127 F HA 0.713 5.240 4.527 -0.000 0.000 0.308 127 F C -1.514 174.335 175.800 0.083 0.000 1.108 127 F CA -1.119 56.992 58.000 0.184 0.000 0.957 127 F CB 1.154 40.337 39.000 0.304 0.000 1.309 127 F HN 0.103 nan 8.300 nan 0.000 0.446 128 V N 3.106 123.332 119.914 0.519 0.000 2.709 128 V HA 0.519 4.639 4.120 -0.000 0.000 0.308 128 V C -0.439 175.923 176.094 0.446 0.000 1.062 128 V CA -0.778 61.740 62.300 0.362 0.000 0.901 128 V CB 2.163 34.229 31.823 0.405 0.000 1.003 128 V HN 0.767 nan 8.190 nan 0.000 0.425 129 I N 4.046 124.762 120.570 0.242 0.000 2.412 129 I HA 0.520 4.689 4.170 -0.000 0.000 0.296 129 I C -1.017 175.089 176.117 -0.018 0.000 0.987 129 I CA -0.208 61.254 61.300 0.270 0.000 1.180 129 I CB 1.453 39.606 38.000 0.254 0.000 1.340 129 I HN 0.426 nan 8.210 nan 0.000 0.455 130 F N 4.022 124.078 119.950 0.176 0.000 2.508 130 F HA 0.520 5.047 4.527 -0.000 0.000 0.325 130 F C -0.133 175.732 175.800 0.107 0.000 1.090 130 F CA -0.578 57.495 58.000 0.123 0.000 0.945 130 F CB 1.782 40.855 39.000 0.122 0.000 1.156 130 F HN 0.414 nan 8.300 nan 0.000 0.463 131 E N 1.199 121.536 120.200 0.229 0.000 2.397 131 E HA 0.678 5.028 4.350 -0.000 0.000 0.293 131 E C -1.299 175.374 176.600 0.121 0.000 0.930 131 E CA -0.890 55.608 56.400 0.163 0.000 0.793 131 E CB 1.698 31.472 29.700 0.124 0.000 1.259 131 E HN 0.599 nan 8.360 nan 0.000 0.406 132 A N 2.497 125.383 122.820 0.110 0.000 2.141 132 A HA 0.124 4.444 4.320 -0.000 0.000 0.201 132 A C 1.686 179.336 177.584 0.111 0.000 1.344 132 A CA 0.816 52.923 52.037 0.117 0.000 0.971 132 A CB -0.099 18.956 19.000 0.092 0.000 1.035 132 A HN 0.601 nan 8.150 nan 0.000 0.480 133 T N 0.127 114.739 114.554 0.096 0.000 2.849 133 T HA -0.084 4.266 4.350 -0.000 0.000 0.270 133 T C 1.695 176.462 174.700 0.111 0.000 1.066 133 T CA 1.453 63.606 62.100 0.089 0.000 1.130 133 T CB -0.382 68.529 68.868 0.072 0.000 0.864 133 T HN 0.490 nan 8.240 nan 0.000 0.481 134 G N 1.390 110.282 108.800 0.154 0.000 2.813 134 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.209 134 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.209 134 G C 1.693 176.713 174.900 0.201 0.000 1.150 134 G CA 0.599 45.831 45.100 0.221 0.000 0.785 134 G HN 0.620 nan 8.290 nan 0.000 0.535 135 S N 0.947 116.740 115.700 0.155 0.000 2.442 135 S HA -0.107 4.363 4.470 -0.000 0.000 0.236 135 S C 1.534 176.158 174.600 0.039 0.000 1.007 135 S CA 1.137 59.392 58.200 0.092 0.000 0.965 135 S CB -0.069 63.206 63.200 0.125 0.000 0.773 135 S HN 0.226 nan 8.310 nan 0.000 0.504 136 D N 1.117 121.556 120.400 0.064 0.000 2.310 136 D HA 0.050 4.690 4.640 -0.000 0.000 0.212 136 D C 1.502 177.809 176.300 0.012 0.000 0.965 136 D CA 0.661 54.697 54.000 0.060 0.000 0.879 136 D CB -0.240 40.588 40.800 0.047 0.000 0.921 136 D HN 0.442 nan 8.370 nan 0.000 0.510 137 M N -0.278 119.289 119.600 -0.055 0.000 2.506 137 M HA 0.046 4.526 4.480 -0.000 0.000 0.260 137 M C 1.670 177.748 176.300 -0.370 0.000 1.104 137 M CA 0.305 55.538 55.300 -0.111 0.000 1.112 137 M CB 0.300 32.901 32.600 0.003 0.000 1.401 137 M HN -0.078 nan 8.290 nan 0.000 0.473 138 I N -0.432 119.817 120.570 -0.534 0.000 2.179 138 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 138 I C 2.391 178.357 176.117 -0.251 0.000 1.088 138 I CA 1.684 62.602 61.300 -0.636 0.000 1.357 138 I CB -0.385 37.365 38.000 -0.417 0.000 1.051 138 I HN 0.363 nan 8.210 nan 0.000 0.409 139 S N -1.099 114.552 115.700 -0.082 0.000 2.423 139 S HA -0.181 4.289 4.470 -0.000 0.000 0.231 139 S C 2.003 176.606 174.600 0.006 0.000 1.014 139 S CA 1.468 59.672 58.200 0.006 0.000 0.965 139 S CB -0.756 62.528 63.200 0.139 0.000 0.785 139 S HN 0.550 nan 8.310 nan 0.000 0.495 140 T N 0.923 115.484 114.554 0.012 0.000 2.978 140 T HA 0.083 4.433 4.350 -0.000 0.000 0.262 140 T C 1.722 176.465 174.700 0.072 0.000 1.063 140 T CA 0.972 63.120 62.100 0.079 0.000 1.140 140 T CB -0.534 68.426 68.868 0.152 0.000 0.886 140 T HN 0.224 nan 8.240 nan 0.000 0.470 141 V N 2.001 121.932 119.914 0.028 0.000 2.295 141 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 141 V C 2.844 178.913 176.094 -0.041 0.000 1.049 141 V CA 2.290 64.612 62.300 0.036 0.000 1.024 141 V CB -0.943 30.970 31.823 0.150 0.000 0.648 141 V HN 0.586 nan 8.190 nan 0.000 0.447 142 Q N 0.312 120.068 119.800 -0.073 0.000 2.077 142 Q HA -0.286 4.054 4.340 -0.000 0.000 0.206 142 Q C 2.213 178.158 176.000 -0.093 0.000 0.989 142 Q CA 2.522 58.253 55.803 -0.121 0.000 0.853 142 Q CB -0.283 28.380 28.738 -0.125 0.000 0.907 142 Q HN 0.618 nan 8.270 nan 0.000 0.418 143 A N 0.739 123.535 122.820 -0.040 0.000 1.898 143 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 143 A C 2.336 179.913 177.584 -0.012 0.000 1.181 143 A CA 1.646 53.673 52.037 -0.017 0.000 0.620 143 A CB -0.946 18.064 19.000 0.017 0.000 0.819 143 A HN 0.583 nan 8.150 nan 0.000 0.442 144 A N -0.081 122.742 122.820 0.005 0.000 1.892 144 A HA -0.132 4.187 4.320 -0.000 0.000 0.218 144 A C 2.199 179.749 177.584 -0.058 0.000 1.188 144 A CA 1.683 53.716 52.037 -0.006 0.000 0.631 144 A CB -0.679 18.326 19.000 0.008 0.000 0.822 144 A HN 0.483 nan 8.150 nan 0.000 0.447 145 L N -0.745 120.432 121.223 -0.077 0.000 2.017 145 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 145 L C 2.545 179.410 176.870 -0.008 0.000 1.073 145 L CA 1.340 56.145 54.840 -0.058 0.000 0.745 145 L CB -0.497 41.460 42.059 -0.170 0.000 0.894 145 L HN 0.388 nan 8.230 nan 0.000 0.432 146 I N -0.074 120.463 120.570 -0.054 0.000 2.208 146 I HA -0.343 3.826 4.170 -0.000 0.000 0.245 146 I C 2.670 178.779 176.117 -0.013 0.000 1.097 146 I CA 1.429 62.707 61.300 -0.038 0.000 1.363 146 I CB -0.286 37.673 38.000 -0.068 0.000 1.051 146 I HN 0.251 nan 8.210 nan 0.000 0.413 147 K N 1.260 121.642 120.400 -0.030 0.000 2.097 147 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 147 K C 2.001 178.560 176.600 -0.068 0.000 1.049 147 K CA 1.403 57.672 56.287 -0.030 0.000 0.933 147 K CB 0.018 32.507 32.500 -0.019 0.000 0.717 147 K HN 0.283 nan 8.250 nan 0.000 0.442 148 I N -0.689 119.791 120.570 -0.150 0.000 2.480 148 I HA -0.159 4.011 4.170 -0.000 0.000 0.251 148 I C 1.153 177.079 176.117 -0.317 0.000 1.124 148 I CA 0.737 61.854 61.300 -0.305 0.000 1.444 148 I CB 0.145 37.819 38.000 -0.544 0.000 1.098 148 I HN 0.148 nan 8.210 nan 0.000 0.428 149 Y N 0.239 120.547 120.300 0.013 0.000 2.462 149 Y HA 0.229 4.779 4.550 -0.000 0.000 0.253 149 Y C 0.537 176.479 175.900 0.069 0.000 1.095 149 Y CA -0.811 57.314 58.100 0.042 0.000 1.283 149 Y CB 0.050 38.531 38.460 0.036 0.000 1.138 149 Y HN -0.129 nan 8.280 nan 0.000 0.522 150 K N 0.125 120.625 120.400 0.167 0.000 3.451 150 K HA -0.188 4.131 4.320 -0.000 0.000 0.273 150 K C -2.897 173.815 176.600 0.186 0.000 0.944 150 K CA -0.098 56.280 56.287 0.152 0.000 0.734 150 K CB -1.241 31.359 32.500 0.166 0.000 1.437 150 K HN 0.202 nan 8.250 nan 0.000 0.454 151 P HA -0.082 nan 4.420 nan 0.000 0.268 151 P C 0.769 178.042 177.300 -0.046 0.000 1.208 151 P CA -0.343 62.773 63.100 0.026 0.000 0.777 151 P CB 0.624 32.282 31.700 -0.071 0.000 0.875 152 L N 2.380 123.462 121.223 -0.234 0.000 2.056 152 L HA -0.026 4.313 4.340 -0.000 0.000 0.207 152 L C 1.205 178.102 176.870 0.044 0.000 1.078 152 L CA 1.686 56.254 54.840 -0.452 0.000 0.749 152 L CB -0.797 40.828 42.059 -0.724 0.000 0.901 152 L HN 0.361 nan 8.230 nan 0.000 0.433 153 W N 0.035 121.318 121.300 -0.028 0.000 2.961 153 W HA 0.066 4.726 4.660 -0.000 0.000 0.240 153 W C 1.573 178.220 176.519 0.215 0.000 1.305 153 W CA 0.383 57.821 57.345 0.154 0.000 1.465 153 W CB -1.360 28.227 29.460 0.212 0.000 1.135 153 W HN 0.393 nan 8.180 nan 0.000 0.688 154 N N -1.634 117.225 118.700 0.266 0.000 2.294 154 N HA -0.051 4.688 4.740 -0.000 0.000 0.186 154 N C 1.598 177.174 175.510 0.110 0.000 1.107 154 N CA 1.287 54.420 53.050 0.139 0.000 0.884 154 N CB 0.353 38.816 38.487 -0.040 0.000 1.030 154 N HN -0.028 nan 8.380 nan 0.000 0.482 155 T N -4.256 110.359 114.554 0.102 0.000 2.964 155 T HA 0.245 4.595 4.350 -0.000 0.000 0.250 155 T C 1.232 175.983 174.700 0.085 0.000 0.982 155 T CA -0.000 62.151 62.100 0.085 0.000 0.959 155 T CB 0.206 69.128 68.868 0.090 0.000 1.141 155 T HN -0.121 nan 8.240 nan 0.000 0.494 156 V N 0.443 120.399 119.914 0.071 0.000 3.250 156 V HA 0.385 4.505 4.120 -0.000 0.000 0.240 156 V C 0.440 176.597 176.094 0.106 0.000 1.275 156 V CA -0.026 62.308 62.300 0.057 0.000 1.206 156 V CB 1.307 33.113 31.823 -0.029 0.000 0.976 156 V HN 0.317 nan 8.190 nan 0.000 0.467 157 V N 2.204 122.223 119.914 0.175 0.000 2.225 157 V HA 0.411 4.531 4.120 -0.000 0.000 0.264 157 V C -0.831 175.411 176.094 0.246 0.000 1.067 157 V CA -0.658 61.780 62.300 0.230 0.000 0.903 157 V CB 0.506 32.525 31.823 0.327 0.000 1.136 157 V HN 0.297 nan 8.190 nan 0.000 0.456 158 D N 2.400 122.922 120.400 0.203 0.000 2.362 158 D HA 0.534 5.174 4.640 -0.000 0.000 0.242 158 D C 1.240 177.648 176.300 0.180 0.000 1.132 158 D CA 1.536 55.650 54.000 0.190 0.000 0.907 158 D CB 1.697 42.592 40.800 0.159 0.000 1.195 158 D HN 0.636 nan 8.370 nan 0.000 0.429 159 G N 0.833 109.714 108.800 0.135 0.000 2.255 159 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.196 159 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.196 159 G C 0.914 175.758 174.900 -0.094 0.000 0.998 159 G CA 0.084 45.237 45.100 0.090 0.000 0.656 159 G HN 0.447 nan 8.290 nan 0.000 0.490 160 F N 2.515 122.135 119.950 -0.550 0.000 2.154 160 F HA 0.079 4.606 4.527 -0.000 0.000 0.301 160 F C 2.302 177.688 175.800 -0.690 0.000 1.087 160 F CA 2.764 60.051 58.000 -1.188 0.000 1.274 160 F CB -0.430 37.587 39.000 -1.639 0.000 1.009 160 F HN 0.187 nan 8.300 nan 0.000 0.485 161 G N -0.081 108.495 108.800 -0.373 0.000 2.708 161 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.210 161 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.210 161 G C 0.385 175.127 174.900 -0.263 0.000 1.141 161 G CA -0.109 44.859 45.100 -0.221 0.000 0.788 161 G HN 0.394 nan 8.290 nan 0.000 0.531 162 N N 0.152 118.742 118.700 -0.184 0.000 2.454 162 N HA 0.181 4.921 4.740 -0.000 0.000 0.260 162 N C -0.065 175.318 175.510 -0.212 0.000 1.218 162 N CA -0.135 52.842 53.050 -0.122 0.000 0.904 162 N CB 0.472 39.026 38.487 0.112 0.000 1.065 162 N HN 0.412 nan 8.380 nan 0.000 0.462 163 H N -0.017 118.963 119.070 -0.150 0.000 2.534 163 H HA 0.126 4.682 4.556 -0.000 0.000 0.364 163 H C 0.290 175.230 175.328 -0.647 0.000 1.328 163 H CA -0.472 55.427 56.048 -0.249 0.000 1.415 163 H CB 0.603 30.236 29.762 -0.214 0.000 1.573 163 H HN 0.397 nan 8.280 nan 0.000 0.601 164 T N 3.297 117.411 114.554 -0.733 0.000 2.709 164 T HA -0.078 4.272 4.350 -0.000 0.000 0.269 164 T C -1.402 172.889 174.700 -0.682 0.000 1.008 164 T CA -0.749 60.628 62.100 -1.205 0.000 1.194 164 T CB 0.096 68.603 68.868 -0.602 0.000 0.986 164 T HN 0.549 nan 8.240 nan 0.000 0.508 165 P HA 0.070 nan 4.420 nan 0.000 0.216 165 P C 1.016 178.201 177.300 -0.191 0.000 1.153 165 P CA 1.451 64.353 63.100 -0.330 0.000 0.848 165 P CB -0.192 31.362 31.700 -0.243 0.000 0.787 166 G N -1.630 107.069 108.800 -0.169 0.000 2.685 166 G HA2 0.008 3.968 3.960 -0.000 0.000 0.387 166 G HA3 0.008 3.968 3.960 -0.000 0.000 0.387 166 G C 0.773 175.684 174.900 0.018 0.000 1.324 166 G CA -0.296 44.758 45.100 -0.077 0.000 0.878 166 G HN 0.274 nan 8.290 nan 0.000 0.527 167 A N -0.534 122.312 122.820 0.042 0.000 2.119 167 A HA 0.391 4.710 4.320 -0.000 0.000 0.217 167 A C 2.688 180.381 177.584 0.182 0.000 1.153 167 A CA 2.208 54.315 52.037 0.115 0.000 0.692 167 A CB -0.672 18.366 19.000 0.065 0.000 0.799 167 A HN 2.338 nan 8.150 nan 0.000 0.458 168 G N -0.468 108.387 108.800 0.092 0.000 2.509 168 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.218 168 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.218 168 G C 1.276 176.184 174.900 0.015 0.000 1.124 168 G CA 0.455 45.598 45.100 0.071 0.000 0.776 168 G HN 0.568 nan 8.290 nan 0.000 0.547 169 R N -0.224 120.280 120.500 0.006 0.000 2.659 169 R HA 0.197 4.537 4.340 -0.000 0.000 0.418 169 R C 1.320 177.558 176.300 -0.102 0.000 1.076 169 R CA -0.380 55.661 56.100 -0.099 0.000 1.093 169 R CB -0.127 30.129 30.300 -0.073 0.000 1.400 169 R HN 0.417 nan 8.270 nan 0.000 0.583 170 F N -0.109 119.851 119.950 0.017 0.000 2.250 170 F HA -0.015 4.512 4.527 -0.000 0.000 0.301 170 F C 1.743 177.572 175.800 0.048 0.000 1.077 170 F CA 1.089 59.112 58.000 0.038 0.000 1.348 170 F CB -0.182 38.837 39.000 0.032 0.000 1.040 170 F HN -0.056 nan 8.300 nan 0.000 0.509 171 A N 0.673 123.026 122.820 -0.779 0.000 2.251 171 A HA 0.074 4.393 4.320 -0.000 0.000 0.209 171 A C 1.232 178.716 177.584 -0.167 0.000 1.187 171 A CA 0.052 51.828 52.037 -0.434 0.000 0.823 171 A CB -0.879 17.757 19.000 -0.607 0.000 0.846 171 A HN 0.676 nan 8.150 nan 0.000 0.486 172 Q N -0.164 119.568 119.800 -0.114 0.000 2.368 172 Q HA 0.594 4.934 4.340 -0.000 0.000 0.237 172 Q C 0.024 176.057 176.000 0.055 0.000 0.987 172 Q CA -0.223 55.565 55.803 -0.025 0.000 0.896 172 Q CB 0.770 29.500 28.738 -0.014 0.000 1.241 172 Q HN 0.256 nan 8.270 nan 0.000 0.485 173 A N 2.339 125.202 122.820 0.073 0.000 2.425 173 A HA 0.160 4.480 4.320 -0.000 0.000 0.249 173 A C 0.024 177.714 177.584 0.177 0.000 1.084 173 A CA -0.369 51.747 52.037 0.131 0.000 0.781 173 A CB 0.259 19.334 19.000 0.126 0.000 1.019 173 A HN 0.836 nan 8.150 nan 0.000 0.490 174 K N 1.661 122.188 120.400 0.213 0.000 2.559 174 K HA 0.070 4.390 4.320 -0.000 0.000 0.279 174 K C 0.641 177.334 176.600 0.155 0.000 0.967 174 K CA 0.660 57.059 56.287 0.186 0.000 1.000 174 K CB 0.240 32.803 32.500 0.105 0.000 0.890 174 K HN 0.886 nan 8.250 nan 0.000 0.501 175 S N 2.391 118.187 115.700 0.159 0.000 2.617 175 S HA 0.074 4.544 4.470 -0.000 0.000 0.269 175 S C 0.485 175.153 174.600 0.114 0.000 1.292 175 S CA -0.605 57.692 58.200 0.161 0.000 1.010 175 S CB 1.247 64.571 63.200 0.207 0.000 0.944 175 S HN 0.637 nan 8.310 nan 0.000 0.536 176 D N 0.446 120.927 120.400 0.136 0.000 2.158 176 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 176 D C 1.245 177.584 176.300 0.064 0.000 0.995 176 D CA 1.326 55.389 54.000 0.105 0.000 0.846 176 D CB -0.371 40.521 40.800 0.154 0.000 0.941 176 D HN 0.838 nan 8.370 nan 0.000 0.456 177 W N 1.817 123.072 121.300 -0.075 0.000 2.363 177 W HA -0.135 4.525 4.660 -0.000 0.000 0.296 177 W C 1.657 178.085 176.519 -0.151 0.000 1.212 177 W CA 1.235 58.489 57.345 -0.151 0.000 1.260 177 W CB 0.110 29.430 29.460 -0.232 0.000 1.131 177 W HN -0.136 nan 8.180 nan 0.000 0.530 178 D N -0.284 120.202 120.400 0.143 0.000 2.234 178 D HA -0.172 4.468 4.640 -0.000 0.000 0.205 178 D C 2.330 178.497 176.300 -0.223 0.000 0.962 178 D CA 1.644 55.628 54.000 -0.027 0.000 0.855 178 D CB -0.517 40.270 40.800 -0.021 0.000 0.951 178 D HN 0.292 nan 8.370 nan 0.000 0.500 179 V N 1.749 121.530 119.914 -0.223 0.000 2.358 179 V HA -0.140 3.979 4.120 -0.000 0.000 0.246 179 V C 2.108 178.017 176.094 -0.308 0.000 1.047 179 V CA 1.208 63.327 62.300 -0.302 0.000 1.035 179 V CB -0.489 31.113 31.823 -0.367 0.000 0.658 179 V HN 0.258 nan 8.190 nan 0.000 0.452 180 I N -1.621 118.714 120.570 -0.392 0.000 3.226 180 I HA 0.110 4.279 4.170 -0.000 0.000 0.277 180 I C 0.841 176.447 176.117 -0.853 0.000 1.243 180 I CA 0.933 61.911 61.300 -0.538 0.000 1.459 180 I CB -0.422 37.284 38.000 -0.489 0.000 1.093 180 I HN 0.353 nan 8.210 nan 0.000 0.453 181 H N 3.558 122.221 119.070 -0.678 0.000 2.355 181 H HA 0.461 5.017 4.556 -0.000 0.000 0.232 181 H C -2.480 172.448 175.328 -0.666 0.000 1.422 181 H CA -2.143 53.380 56.048 -0.875 0.000 1.261 181 H CB -0.069 28.724 29.762 -1.616 0.000 1.595 181 H HN 0.302 nan 8.280 nan 0.000 0.529 182 P HA 0.220 nan 4.420 nan 0.000 0.272 182 P C 0.505 177.711 177.300 -0.157 0.000 1.223 182 P CA -0.061 62.913 63.100 -0.210 0.000 0.784 182 P CB 1.495 33.097 31.700 -0.163 0.000 0.923 183 G N 1.670 110.406 108.800 -0.107 0.000 2.704 183 G HA2 0.394 4.354 3.960 -0.000 0.000 0.280 183 G HA3 0.394 4.354 3.960 -0.000 0.000 0.280 183 G C -0.748 174.084 174.900 -0.113 0.000 1.499 183 G CA -0.731 44.297 45.100 -0.119 0.000 1.146 183 G HN 0.277 nan 8.290 nan 0.000 0.558 184 R N 1.730 122.118 120.500 -0.186 0.000 2.489 184 R HA 0.139 4.479 4.340 -0.000 0.000 0.287 184 R C 1.036 177.127 176.300 -0.349 0.000 1.053 184 R CA -0.056 55.841 56.100 -0.338 0.000 1.036 184 R CB 1.308 31.159 30.300 -0.749 0.000 0.966 184 R HN 0.684 nan 8.270 nan 0.000 0.432 185 E N 3.357 123.457 120.200 -0.166 0.000 2.204 185 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 185 E C 1.396 178.003 176.600 0.012 0.000 0.990 185 E CA 1.310 57.680 56.400 -0.051 0.000 0.821 185 E CB -0.012 29.701 29.700 0.022 0.000 0.750 185 E HN 0.783 nan 8.360 nan 0.000 0.477 186 W N 0.546 121.869 121.300 0.038 0.000 2.467 186 W HA 0.168 4.828 4.660 -0.000 0.000 0.275 186 W C 1.818 178.369 176.519 0.054 0.000 1.239 186 W CA 0.559 57.929 57.345 0.042 0.000 1.266 186 W CB -0.348 29.133 29.460 0.035 0.000 1.112 186 W HN -0.051 nan 8.180 nan 0.000 0.576 187 A N 1.462 124.157 122.820 -0.208 0.000 2.015 187 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 187 A C 1.845 179.460 177.584 0.053 0.000 1.163 187 A CA 1.855 53.829 52.037 -0.105 0.000 0.646 187 A CB -0.710 18.025 19.000 -0.442 0.000 0.806 187 A HN 0.244 nan 8.150 nan 0.000 0.448 188 E N 0.343 120.553 120.200 0.017 0.000 2.268 188 E HA -0.066 4.284 4.350 -0.000 0.000 0.195 188 E C 1.462 178.127 176.600 0.108 0.000 0.995 188 E CA 0.989 57.417 56.400 0.048 0.000 0.836 188 E CB -0.069 29.641 29.700 0.017 0.000 0.763 188 E HN 0.593 nan 8.360 nan 0.000 0.491 189 K N -0.852 119.645 120.400 0.161 0.000 2.417 189 K HA 0.150 4.470 4.320 -0.000 0.000 0.196 189 K C -0.320 176.415 176.600 0.225 0.000 1.023 189 K CA -0.112 56.282 56.287 0.178 0.000 1.122 189 K CB 0.295 32.908 32.500 0.188 0.000 0.850 189 K HN 0.064 nan 8.250 nan 0.000 0.521 190 C N 1.928 121.368 119.300 0.233 0.000 2.325 190 C HA 0.127 4.587 4.460 -0.000 0.000 0.347 190 C C 1.750 176.854 174.990 0.189 0.000 1.263 190 C CA -0.539 58.615 59.018 0.226 0.000 1.806 190 C CB 0.389 28.278 27.740 0.247 0.000 2.405 190 C HN 0.478 nan 8.230 nan 0.000 0.537 191 T N -0.153 114.508 114.554 0.178 0.000 3.092 191 T HA 0.238 4.587 4.350 -0.000 0.000 0.258 191 T C 0.772 175.527 174.700 0.091 0.000 1.031 191 T CA 0.145 62.334 62.100 0.148 0.000 0.925 191 T CB 0.044 69.024 68.868 0.187 0.000 1.036 191 T HN 0.766 nan 8.240 nan 0.000 0.544 192 G N 1.028 109.875 108.800 0.078 0.000 2.572 192 G HA2 0.487 4.447 3.960 -0.000 0.000 0.261 192 G HA3 0.487 4.447 3.960 -0.000 0.000 0.261 192 G C -0.410 174.496 174.900 0.011 0.000 1.197 192 G CA -0.560 44.561 45.100 0.035 0.000 0.870 192 G HN 0.332 nan 8.290 nan 0.000 0.548 193 V N 2.351 122.244 119.914 -0.035 0.000 2.479 193 V HA 0.228 4.348 4.120 -0.000 0.000 0.281 193 V C 0.378 176.437 176.094 -0.058 0.000 1.031 193 V CA -0.187 62.044 62.300 -0.116 0.000 1.038 193 V CB -0.107 31.660 31.823 -0.094 0.000 0.981 193 V HN 0.934 nan 8.190 nan 0.000 0.478 194 H N 1.938 121.018 119.070 0.017 0.000 2.651 194 H HA 0.672 5.228 4.556 -0.000 0.000 0.353 194 H C 0.128 175.465 175.328 0.016 0.000 1.178 194 H CA -1.180 54.885 56.048 0.027 0.000 1.224 194 H CB 0.562 30.350 29.762 0.043 0.000 1.702 194 H HN 0.453 nan 8.280 nan 0.000 0.550 195 S N 1.233 117.100 115.700 0.279 0.000 2.566 195 S HA -0.000 4.470 4.470 -0.000 0.000 0.280 195 S C 0.168 174.937 174.600 0.282 0.000 1.343 195 S CA -0.464 57.851 58.200 0.191 0.000 1.036 195 S CB 0.092 63.427 63.200 0.225 0.000 0.866 195 S HN 0.550 nan 8.310 nan 0.000 0.526 196 E N 2.182 122.494 120.200 0.187 0.000 2.373 196 E HA 0.134 4.484 4.350 -0.000 0.000 0.267 196 E C -1.566 175.184 176.600 0.250 0.000 1.032 196 E CA -2.240 54.287 56.400 0.211 0.000 0.889 196 E CB 0.253 30.063 29.700 0.183 0.000 0.984 196 E HN 0.258 nan 8.360 nan 0.000 0.425 197 P HA -0.138 nan 4.420 nan 0.000 0.218 197 P C 1.258 178.661 177.300 0.171 0.000 1.149 197 P CA 1.010 64.190 63.100 0.132 0.000 0.817 197 P CB -0.014 31.730 31.700 0.074 0.000 0.785 198 Y N -0.980 119.388 120.300 0.114 0.000 2.224 198 Y HA -0.205 4.345 4.550 -0.000 0.000 0.289 198 Y C 2.176 178.164 175.900 0.147 0.000 1.146 198 Y CA 1.308 59.473 58.100 0.109 0.000 1.182 198 Y CB -0.695 37.826 38.460 0.102 0.000 0.983 198 Y HN -0.141 nan 8.280 nan 0.000 0.524 199 F N 0.191 120.308 119.950 0.279 0.000 2.113 199 F HA -0.183 4.343 4.527 -0.000 0.000 0.297 199 F C 1.935 177.783 175.800 0.080 0.000 1.103 199 F CA 1.854 59.977 58.000 0.204 0.000 1.248 199 F CB -0.407 38.702 39.000 0.181 0.000 0.999 199 F HN -0.003 nan 8.300 nan 0.000 0.475 200 I N 0.623 121.289 120.570 0.160 0.000 2.163 200 I HA -0.300 3.869 4.170 -0.000 0.000 0.243 200 I C 2.197 178.272 176.117 -0.070 0.000 1.085 200 I CA 1.851 63.158 61.300 0.012 0.000 1.347 200 I CB -0.651 37.404 38.000 0.091 0.000 1.044 200 I HN 0.176 nan 8.210 nan 0.000 0.408 201 E N 0.441 120.598 120.200 -0.072 0.000 2.153 201 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 201 E C 2.083 178.583 176.600 -0.167 0.000 0.988 201 E CA 0.924 57.257 56.400 -0.111 0.000 0.811 201 E CB -0.002 29.616 29.700 -0.138 0.000 0.746 201 E HN 0.427 nan 8.360 nan 0.000 0.466 202 E N 0.456 120.495 120.200 -0.268 0.000 2.152 202 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 202 E C 2.009 178.513 176.600 -0.159 0.000 0.983 202 E CA 0.510 56.771 56.400 -0.231 0.000 0.818 202 E CB 0.002 29.552 29.700 -0.250 0.000 0.758 202 E HN 0.243 nan 8.360 nan 0.000 0.467 203 R N 0.556 120.929 120.500 -0.212 0.000 2.081 203 R HA -0.038 4.302 4.340 -0.000 0.000 0.235 203 R C 2.555 178.833 176.300 -0.037 0.000 1.131 203 R CA 0.730 56.732 56.100 -0.163 0.000 0.960 203 R CB -0.665 29.495 30.300 -0.233 0.000 0.856 203 R HN 0.218 nan 8.270 nan 0.000 0.436 204 I N 1.423 121.993 120.570 0.001 0.000 2.151 204 I HA -0.322 3.847 4.170 -0.000 0.000 0.243 204 I C 2.392 178.605 176.117 0.160 0.000 1.080 204 I CA 1.629 62.987 61.300 0.096 0.000 1.339 204 I CB -0.280 37.842 38.000 0.203 0.000 1.039 204 I HN 0.137 nan 8.210 nan 0.000 0.409 205 K N 0.131 120.597 120.400 0.109 0.000 2.057 205 K HA -0.257 4.062 4.320 -0.000 0.000 0.207 205 K C 2.214 178.873 176.600 0.098 0.000 1.049 205 K CA 1.480 57.842 56.287 0.124 0.000 0.931 205 K CB -0.243 32.273 32.500 0.026 0.000 0.714 205 K HN 0.361 nan 8.250 nan 0.000 0.440 206 Q N -0.130 119.691 119.800 0.036 0.000 2.096 206 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 206 Q C 1.949 177.945 176.000 -0.007 0.000 0.982 206 Q CA 1.615 57.424 55.803 0.009 0.000 0.850 206 Q CB -0.177 28.552 28.738 -0.014 0.000 0.901 206 Q HN 0.346 nan 8.270 nan 0.000 0.422 207 Y N -0.694 119.513 120.300 -0.155 0.000 2.193 207 Y HA -0.239 4.311 4.550 -0.000 0.000 0.285 207 Y C 0.838 176.508 175.900 -0.383 0.000 1.166 207 Y CA 1.505 59.419 58.100 -0.310 0.000 1.181 207 Y CB 0.064 38.239 38.460 -0.474 0.000 0.976 207 Y HN 0.109 nan 8.280 nan 0.000 0.520 208 F N -0.867 119.096 119.950 0.020 0.000 2.641 208 F HA 0.273 4.800 4.527 -0.000 0.000 0.302 208 F C 0.223 175.982 175.800 -0.069 0.000 1.098 208 F CA -0.198 57.768 58.000 -0.057 0.000 1.318 208 F CB 0.201 39.199 39.000 -0.004 0.000 1.035 208 F HN -0.201 nan 8.300 nan 0.000 0.551 209 S N 1.044 116.781 115.700 0.062 0.000 2.440 209 S HA 0.384 4.854 4.470 -0.000 0.000 0.142 209 S C -0.434 174.151 174.600 -0.025 0.000 1.578 209 S CA -1.083 57.129 58.200 0.020 0.000 1.260 209 S CB 1.118 64.337 63.200 0.031 0.000 1.407 209 S HN 0.398 nan 8.310 nan 0.000 0.392 210 K N 0.000 120.361 120.400 -0.065 0.000 2.780 210 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 210 K CA 0.000 56.238 56.287 -0.081 0.000 0.838 210 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543