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 1lo4_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLLTQTPLS LPVSLGDQAS IScRSSQTIV HTNGNTYFEW YLQKPGQSPH DATA SEQUENCE LLIYKVSNRL SGVPDRFSGS GSGTDFTLKI SRVEAEDLGL YYcFQGSHSP DATA SEQUENCE WTFGGGTKLE 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.317 176.300 0.028 0.000 2.045 1 D CA 0.000 54.006 54.000 0.010 0.000 0.868 1 D CB 0.000 40.807 40.800 0.011 0.000 0.688 2 V N 3.085 123.028 119.914 0.048 0.000 2.434 2 V HA 0.102 4.222 4.120 0.000 0.000 0.281 2 V C 0.568 176.690 176.094 0.047 0.000 1.005 2 V CA 0.111 62.447 62.300 0.061 0.000 1.089 2 V CB -0.337 31.533 31.823 0.077 0.000 0.978 2 V HN 0.349 nan 8.190 nan 0.000 0.474 3 L N 6.325 127.581 121.223 0.055 0.000 2.399 3 L HA 0.549 4.889 4.340 0.000 0.000 0.266 3 L C -0.179 176.740 176.870 0.081 0.000 1.114 3 L CA -0.262 54.617 54.840 0.064 0.000 0.804 3 L CB 0.745 42.842 42.059 0.063 0.000 1.146 3 L HN 0.400 nan 8.230 nan 0.000 0.451 4 L N 1.807 123.088 121.223 0.096 0.000 2.372 4 L HA 0.429 4.769 4.340 0.000 0.000 0.274 4 L C -0.657 176.296 176.870 0.138 0.000 0.988 4 L CA -0.350 54.565 54.840 0.125 0.000 0.833 4 L CB 1.903 44.031 42.059 0.116 0.000 1.236 4 L HN 0.577 nan 8.230 nan 0.000 0.410 5 T N 2.655 117.294 114.554 0.142 0.000 2.743 5 T HA 0.317 4.667 4.350 0.000 0.000 0.292 5 T C -0.081 174.720 174.700 0.167 0.000 0.972 5 T CA -0.550 61.631 62.100 0.135 0.000 0.967 5 T CB 1.084 70.017 68.868 0.108 0.000 0.926 5 T HN 0.440 nan 8.240 nan 0.000 0.459 6 Q N 2.091 121.996 119.800 0.175 0.000 2.306 6 Q HA 0.552 4.892 4.340 0.000 0.000 0.241 6 Q C -0.313 175.783 176.000 0.160 0.000 0.948 6 Q CA -0.497 55.430 55.803 0.207 0.000 0.886 6 Q CB 1.091 29.959 28.738 0.217 0.000 1.227 6 Q HN 0.576 nan 8.270 nan 0.000 0.457 7 T N 0.940 115.592 114.554 0.164 0.000 2.916 7 T HA 0.407 4.757 4.350 0.000 0.000 0.305 7 T C -2.677 172.088 174.700 0.107 0.000 1.119 7 T CA -1.522 60.646 62.100 0.113 0.000 1.008 7 T CB 1.607 70.535 68.868 0.101 0.000 1.129 7 T HN 0.384 nan 8.240 nan 0.000 0.480 8 P HA 0.115 nan 4.420 nan 0.000 0.267 8 P C 0.503 177.842 177.300 0.065 0.000 1.200 8 P CA -0.372 62.763 63.100 0.059 0.000 0.772 8 P CB 0.702 32.425 31.700 0.039 0.000 0.855 9 L N 1.648 122.905 121.223 0.056 0.000 2.056 9 L HA -0.083 4.257 4.340 0.000 0.000 0.207 9 L C 1.127 178.025 176.870 0.046 0.000 1.078 9 L CA 2.067 56.938 54.840 0.051 0.000 0.749 9 L CB -0.916 41.169 42.059 0.044 0.000 0.901 9 L HN 0.425 nan 8.230 nan 0.000 0.433 10 S N -0.626 115.100 115.700 0.042 0.000 2.532 10 S HA 0.588 5.058 4.470 0.000 0.000 0.299 10 S C -0.875 173.752 174.600 0.046 0.000 1.105 10 S CA -0.624 57.604 58.200 0.046 0.000 1.018 10 S CB 2.389 65.611 63.200 0.037 0.000 1.021 10 S HN -0.038 nan 8.310 nan 0.000 0.483 11 L N 3.612 124.867 121.223 0.055 0.000 2.337 11 L HA 0.555 4.895 4.340 0.000 0.000 0.269 11 L C -2.943 173.961 176.870 0.056 0.000 1.018 11 L CA -2.256 52.609 54.840 0.042 0.000 0.876 11 L CB 0.733 42.804 42.059 0.020 0.000 1.236 11 L HN 0.344 nan 8.230 nan 0.000 0.436 12 P HA 0.324 nan 4.420 nan 0.000 0.276 12 P C -1.224 176.109 177.300 0.056 0.000 1.243 12 P CA -0.084 63.065 63.100 0.081 0.000 0.768 12 P CB 1.117 32.869 31.700 0.085 0.000 0.856 13 V N 0.157 120.104 119.914 0.054 0.000 2.808 13 V HA 0.531 4.651 4.120 0.000 0.000 0.308 13 V C -0.186 175.919 176.094 0.020 0.000 1.099 13 V CA -0.864 61.451 62.300 0.024 0.000 0.920 13 V CB 1.740 33.561 31.823 -0.004 0.000 1.014 13 V HN 0.356 nan 8.190 nan 0.000 0.425 14 S N 4.518 120.223 115.700 0.008 0.000 2.573 14 S HA 0.462 4.932 4.470 0.000 0.000 0.277 14 S C 0.322 174.909 174.600 -0.022 0.000 1.346 14 S CA -0.498 57.696 58.200 -0.010 0.000 1.034 14 S CB 0.289 63.483 63.200 -0.011 0.000 0.879 14 S HN 0.717 nan 8.310 nan 0.000 0.528 15 L N 1.500 122.704 121.223 -0.031 0.000 2.482 15 L HA 0.317 4.657 4.340 0.000 0.000 0.273 15 L C 1.814 178.664 176.870 -0.034 0.000 1.228 15 L CA 0.425 55.245 54.840 -0.033 0.000 0.827 15 L CB -0.759 41.278 42.059 -0.036 0.000 1.099 15 L HN 1.019 nan 8.230 nan 0.000 0.494 16 G N 0.279 109.055 108.800 -0.039 0.000 2.458 16 G HA2 -0.254 3.706 3.960 0.000 0.000 0.237 16 G HA3 -0.254 3.706 3.960 0.000 0.000 0.237 16 G C 0.276 175.148 174.900 -0.048 0.000 1.113 16 G CA 0.203 45.279 45.100 -0.040 0.000 0.655 16 G HN 0.665 nan 8.290 nan 0.000 0.513 17 D N 1.237 121.609 120.400 -0.046 0.000 2.346 17 D HA 0.445 5.085 4.640 0.000 0.000 0.249 17 D C 0.971 177.226 176.300 -0.074 0.000 1.308 17 D CA 0.310 54.280 54.000 -0.051 0.000 0.987 17 D CB 0.156 40.931 40.800 -0.040 0.000 1.114 17 D HN 0.625 nan 8.370 nan 0.000 0.529 18 Q N -0.786 118.968 119.800 -0.077 0.000 2.301 18 Q HA 0.692 5.032 4.340 0.000 0.000 0.267 18 Q C -1.091 174.845 176.000 -0.106 0.000 1.035 18 Q CA -1.097 54.644 55.803 -0.104 0.000 0.856 18 Q CB 2.225 30.908 28.738 -0.092 0.000 1.337 18 Q HN 0.440 nan 8.270 nan 0.000 0.450 19 A N 1.246 123.978 122.820 -0.146 0.000 2.356 19 A HA 0.681 5.001 4.320 0.000 0.000 0.310 19 A C -0.883 176.596 177.584 -0.176 0.000 1.075 19 A CA -0.585 51.363 52.037 -0.149 0.000 0.746 19 A CB 1.613 20.505 19.000 -0.180 0.000 1.221 19 A HN 0.548 nan 8.150 nan 0.000 0.443 20 S N 1.458 117.076 115.700 -0.137 0.000 2.472 20 S HA 0.702 5.172 4.470 0.000 0.000 0.303 20 S C -0.514 174.005 174.600 -0.136 0.000 1.099 20 S CA -0.315 57.800 58.200 -0.141 0.000 1.077 20 S CB 0.764 63.915 63.200 -0.083 0.000 1.031 20 S HN 0.547 nan 8.310 nan 0.000 0.487 21 I N 2.056 122.512 120.570 -0.190 0.000 2.465 21 I HA 0.408 4.578 4.170 0.000 0.000 0.291 21 I C -0.191 175.952 176.117 0.042 0.000 1.014 21 I CA -0.453 60.780 61.300 -0.112 0.000 1.093 21 I CB 2.192 40.042 38.000 -0.251 0.000 1.267 21 I HN 0.443 nan 8.210 nan 0.000 0.431 22 S N 3.841 119.657 115.700 0.192 0.000 2.537 22 S HA 0.553 5.023 4.470 0.000 0.000 0.301 22 S C -1.056 173.817 174.600 0.454 0.000 1.092 22 S CA -0.536 57.845 58.200 0.302 0.000 1.048 22 S CB 2.017 65.319 63.200 0.170 0.000 1.053 22 S HN 0.721 nan 8.310 nan 0.000 0.501 23 c N 3.575 122.479 118.600 0.507 0.000 2.551 23 c HA 0.604 5.175 4.570 0.000 0.000 0.332 23 c C -1.091 173.196 174.090 0.327 0.000 1.139 23 c CA -0.677 55.908 56.329 0.426 0.000 1.328 23 c CB 0.179 42.981 42.510 0.486 0.000 1.903 23 c HN 1.005 nan 8.230 nan 0.000 0.459 24 R N 3.859 124.495 120.500 0.227 0.000 2.589 24 R HA 0.715 5.055 4.340 0.000 0.000 0.293 24 R C -0.282 176.116 176.300 0.164 0.000 0.963 24 R CA -0.275 55.921 56.100 0.159 0.000 0.905 24 R CB 1.829 32.187 30.300 0.097 0.000 1.144 24 R HN 0.809 nan 8.270 nan 0.000 0.459 25 S N -0.153 115.639 115.700 0.155 0.000 2.593 25 S HA 0.167 4.637 4.470 0.000 0.000 0.297 25 S C 0.934 175.590 174.600 0.092 0.000 1.112 25 S CA -0.700 57.580 58.200 0.133 0.000 1.043 25 S CB 1.857 65.147 63.200 0.150 0.000 1.054 25 S HN 0.665 nan 8.310 nan 0.000 0.516 26 S N 0.799 116.547 115.700 0.080 0.000 2.461 26 S HA 0.048 4.518 4.470 0.000 0.000 0.228 26 S C 0.585 175.218 174.600 0.055 0.000 1.005 26 S CA 0.057 58.293 58.200 0.059 0.000 0.942 26 S CB -0.756 62.475 63.200 0.052 0.000 0.776 26 S HN 0.921 nan 8.310 nan 0.000 0.514 27 Q N 0.470 120.315 119.800 0.074 0.000 2.615 27 Q HA 0.502 4.842 4.340 0.000 0.000 0.298 27 Q C -0.895 175.168 176.000 0.106 0.000 1.023 27 Q CA -1.129 54.718 55.803 0.072 0.000 0.768 27 Q CB 0.512 29.286 28.738 0.059 0.000 1.500 27 Q HN 0.184 nan 8.270 nan 0.000 0.441 28 T N -0.920 113.697 114.554 0.104 0.000 2.856 28 T HA 0.267 4.617 4.350 0.000 0.000 0.329 28 T C 0.728 175.548 174.700 0.200 0.000 1.094 28 T CA -0.009 62.169 62.100 0.131 0.000 1.112 28 T CB -0.136 68.798 68.868 0.109 0.000 1.009 28 T HN 0.682 nan 8.240 nan 0.000 0.550 29 I N -1.980 118.660 120.570 0.116 0.000 2.831 29 I HA 0.448 4.618 4.170 0.000 0.000 0.326 29 I C -0.967 175.077 176.117 -0.121 0.000 1.449 29 I CA -1.112 60.144 61.300 -0.072 0.000 0.809 29 I CB 0.697 38.642 38.000 -0.092 0.000 2.112 29 I HN 0.314 nan 8.210 nan 0.000 0.584 30 V N 2.092 121.990 119.914 -0.026 0.000 2.383 30 V HA 0.300 4.420 4.120 0.000 0.000 0.275 30 V C 0.562 176.659 176.094 0.005 0.000 1.036 30 V CA -0.341 61.949 62.300 -0.016 0.000 0.889 30 V CB 0.763 32.612 31.823 0.042 0.000 0.985 30 V HN 0.444 nan 8.190 nan 0.000 0.459 31 H N 3.942 122.954 119.070 -0.096 0.000 2.897 31 H HA -0.007 4.550 4.556 0.000 0.000 0.347 31 H C 1.665 177.037 175.328 0.072 0.000 1.068 31 H CA 0.923 56.985 56.048 0.022 0.000 1.426 31 H CB 1.576 31.387 29.762 0.083 0.000 1.410 31 H HN 0.967 nan 8.280 nan 0.000 0.597 32 T N 0.967 115.735 114.554 0.355 0.000 2.714 32 T HA -0.303 4.047 4.350 0.000 0.000 0.268 32 T C 1.379 176.235 174.700 0.261 0.000 1.036 32 T CA 1.861 64.132 62.100 0.285 0.000 1.148 32 T CB -0.388 68.627 68.868 0.246 0.000 0.856 32 T HN 0.839 nan 8.240 nan 0.000 0.462 33 N N 1.094 119.997 118.700 0.337 0.000 2.461 33 N HA 0.235 4.975 4.740 0.000 0.000 0.188 33 N C 1.602 177.132 175.510 0.033 0.000 1.134 33 N CA 0.394 53.501 53.050 0.095 0.000 0.878 33 N CB -0.033 38.427 38.487 -0.045 0.000 0.972 33 N HN 0.677 nan 8.380 nan 0.000 0.456 34 G N 0.251 109.083 108.800 0.052 0.000 2.213 34 G HA2 -0.227 3.733 3.960 0.000 0.000 0.226 34 G HA3 -0.227 3.733 3.960 0.000 0.000 0.226 34 G C -0.311 174.540 174.900 -0.082 0.000 0.992 34 G CA -0.429 44.670 45.100 -0.003 0.000 0.632 34 G HN 0.403 nan 8.290 nan 0.000 0.511 35 N N 0.697 119.282 118.700 -0.193 0.000 2.493 35 N HA 0.509 5.249 4.740 0.000 0.000 0.275 35 N C -0.575 174.673 175.510 -0.438 0.000 1.186 35 N CA 0.400 53.202 53.050 -0.414 0.000 0.978 35 N CB 1.085 39.088 38.487 -0.805 0.000 1.184 35 N HN 0.088 nan 8.380 nan 0.000 0.487 36 T N 2.120 116.441 114.554 -0.388 0.000 2.874 36 T HA 0.229 4.579 4.350 0.000 0.000 0.321 36 T C -0.466 174.093 174.700 -0.236 0.000 1.075 36 T CA -0.320 61.628 62.100 -0.253 0.000 0.966 36 T CB -0.349 68.460 68.868 -0.098 0.000 1.001 36 T HN 0.234 nan 8.240 nan 0.000 0.476 37 Y N 3.176 123.459 120.300 -0.029 0.000 2.636 37 Y HA 0.416 4.967 4.550 0.000 0.000 0.334 37 Y C -0.237 175.625 175.900 -0.064 0.000 1.286 37 Y CA -1.544 56.534 58.100 -0.036 0.000 1.688 37 Y CB -0.415 38.004 38.460 -0.067 0.000 1.662 37 Y HN 0.563 nan 8.280 nan 0.000 0.465 38 F N 1.842 121.717 119.950 -0.126 0.000 2.467 38 F HA 0.572 5.099 4.527 0.000 0.000 0.336 38 F C -0.439 175.238 175.800 -0.206 0.000 1.123 38 F CA -0.915 56.894 58.000 -0.317 0.000 0.964 38 F CB 1.032 39.635 39.000 -0.662 0.000 1.136 38 F HN 0.249 nan 8.300 nan 0.000 0.447 39 E N 3.876 123.631 120.200 -0.742 0.000 2.336 39 E HA 0.380 4.730 4.350 0.000 0.000 0.267 39 E C -1.870 174.300 176.600 -0.717 0.000 0.906 39 E CA -0.678 55.439 56.400 -0.471 0.000 0.781 39 E CB 2.121 31.706 29.700 -0.192 0.000 1.261 39 E HN 0.601 nan 8.360 nan 0.000 0.436 40 W N 1.091 122.171 121.300 -0.367 0.000 2.739 40 W HA 0.465 5.125 4.660 0.000 0.000 0.331 40 W C -1.120 175.154 176.519 -0.410 0.000 1.049 40 W CA -0.428 56.802 57.345 -0.191 0.000 1.234 40 W CB 1.176 30.621 29.460 -0.025 0.000 1.404 40 W HN 0.437 nan 8.180 nan 0.000 0.477 41 Y N 3.035 123.529 120.300 0.324 0.000 2.536 41 Y HA 0.682 5.232 4.550 0.000 0.000 0.347 41 Y C -0.566 175.371 175.900 0.061 0.000 1.000 41 Y CA -1.361 56.807 58.100 0.114 0.000 1.051 41 Y CB 1.906 40.438 38.460 0.121 0.000 1.259 41 Y HN 0.192 nan 8.280 nan 0.000 0.468 42 L N 2.575 123.725 121.223 -0.122 0.000 2.408 42 L HA 0.568 4.908 4.340 0.000 0.000 0.268 42 L C -1.349 175.411 176.870 -0.184 0.000 0.986 42 L CA -0.666 53.950 54.840 -0.374 0.000 0.820 42 L CB 2.236 43.905 42.059 -0.649 0.000 1.303 42 L HN 0.728 nan 8.230 nan 0.000 0.411 43 Q N 3.794 123.559 119.800 -0.059 0.000 2.327 43 Q HA 0.467 4.807 4.340 0.000 0.000 0.270 43 Q C -1.251 174.766 176.000 0.029 0.000 1.022 43 Q CA -0.696 55.143 55.803 0.059 0.000 0.773 43 Q CB 1.357 30.161 28.738 0.110 0.000 1.251 43 Q HN 0.746 nan 8.270 nan 0.000 0.457 44 K N 3.928 124.369 120.400 0.069 0.000 2.154 44 K HA 0.383 4.703 4.320 0.000 0.000 0.264 44 K C -2.446 174.172 176.600 0.029 0.000 1.008 44 K CA -1.776 54.535 56.287 0.040 0.000 0.937 44 K CB 0.310 32.837 32.500 0.044 0.000 1.002 44 K HN 0.409 nan 8.250 nan 0.000 0.469 45 P HA -0.105 nan 4.420 nan 0.000 0.264 45 P C 0.692 177.998 177.300 0.011 0.000 1.183 45 P CA 1.088 64.199 63.100 0.019 0.000 0.763 45 P CB 0.433 32.138 31.700 0.008 0.000 0.807 46 G N 1.641 110.448 108.800 0.012 0.000 2.257 46 G HA2 -0.276 3.684 3.960 0.000 0.000 0.267 46 G HA3 -0.276 3.684 3.960 0.000 0.000 0.267 46 G C 0.212 175.110 174.900 -0.003 0.000 0.984 46 G CA 0.067 45.168 45.100 0.002 0.000 0.626 46 G HN 0.590 nan 8.290 nan 0.000 0.540 47 Q N 0.033 119.834 119.800 0.002 0.000 2.252 47 Q HA 0.658 4.998 4.340 0.000 0.000 0.256 47 Q C 0.012 176.014 176.000 0.004 0.000 1.020 47 Q CA -0.476 55.326 55.803 -0.002 0.000 0.913 47 Q CB 1.369 30.105 28.738 -0.005 0.000 1.286 47 Q HN 0.242 nan 8.270 nan 0.000 0.480 48 S N 1.579 117.279 115.700 -0.001 0.000 2.603 48 S HA 0.282 4.752 4.470 0.000 0.000 0.268 48 S C -2.252 172.379 174.600 0.052 0.000 1.317 48 S CA -0.982 57.215 58.200 -0.004 0.000 1.012 48 S CB 0.238 63.427 63.200 -0.018 0.000 0.926 48 S HN 0.343 nan 8.310 nan 0.000 0.539 49 P HA 0.099 nan 4.420 nan 0.000 0.267 49 P C -0.637 176.772 177.300 0.182 0.000 1.201 49 P CA 0.243 63.377 63.100 0.056 0.000 0.775 49 P CB 0.258 31.883 31.700 -0.124 0.000 0.854 50 H N 0.436 119.568 119.070 0.104 0.000 2.961 50 H HA 0.420 4.977 4.556 0.000 0.000 0.371 50 H C -1.006 174.445 175.328 0.204 0.000 1.190 50 H CA -1.357 54.765 56.048 0.124 0.000 1.138 50 H CB 0.460 30.233 29.762 0.019 0.000 1.816 50 H HN 0.183 nan 8.280 nan 0.000 0.551 51 L N 1.662 122.971 121.223 0.145 0.000 2.453 51 L HA 0.082 4.423 4.340 0.000 0.000 0.272 51 L C -0.009 176.740 176.870 -0.202 0.000 1.182 51 L CA 0.305 55.025 54.840 -0.200 0.000 0.858 51 L CB -0.189 41.795 42.059 -0.124 0.000 1.120 51 L HN 0.781 nan 8.230 nan 0.000 0.474 52 L N 4.231 125.297 121.223 -0.262 0.000 2.738 52 L HA 0.328 4.669 4.340 0.000 0.000 0.175 52 L C -0.259 176.601 176.870 -0.016 0.000 1.125 52 L CA -0.268 54.468 54.840 -0.174 0.000 0.857 52 L CB 0.172 42.088 42.059 -0.238 0.000 1.300 52 L HN 0.397 nan 8.230 nan 0.000 0.499 53 I N 0.246 120.850 120.570 0.057 0.000 2.509 53 I HA 0.305 4.475 4.170 0.000 0.000 0.293 53 I C -0.799 175.411 176.117 0.156 0.000 1.020 53 I CA -0.719 60.677 61.300 0.160 0.000 1.088 53 I CB 1.391 39.566 38.000 0.291 0.000 1.267 53 I HN 0.057 nan 8.210 nan 0.000 0.430 54 Y N 2.524 122.828 120.300 0.007 0.000 2.598 54 Y HA 0.566 5.116 4.550 0.000 0.000 0.340 54 Y C 0.263 176.201 175.900 0.064 0.000 1.038 54 Y CA -2.059 56.040 58.100 -0.002 0.000 1.100 54 Y CB 0.768 39.215 38.460 -0.022 0.000 1.281 54 Y HN 0.547 nan 8.280 nan 0.000 0.488 55 K N 1.980 122.424 120.400 0.074 0.000 3.777 55 K HA -0.229 4.091 4.320 0.000 0.000 0.276 55 K C 0.276 176.870 176.600 -0.011 0.000 0.877 55 K CA 0.908 57.190 56.287 -0.008 0.000 0.724 55 K CB -1.404 31.046 32.500 -0.083 0.000 1.589 55 K HN 0.868 nan 8.250 nan 0.000 0.444 56 V N -3.048 116.935 119.914 0.114 0.000 0.489 56 V HA -0.469 3.651 4.120 0.000 0.000 0.092 56 V C 1.106 177.334 176.094 0.223 0.000 2.367 56 V CA 2.574 65.006 62.300 0.220 0.000 3.630 56 V CB -1.387 30.536 31.823 0.166 0.000 0.914 56 V HN 0.843 nan 8.190 nan 0.000 0.957 57 S N -1.421 114.317 115.700 0.063 0.000 2.893 57 S HA 0.277 4.747 4.470 0.000 0.000 0.258 57 S C -0.045 174.519 174.600 -0.060 0.000 1.034 57 S CA -0.064 58.163 58.200 0.046 0.000 1.167 57 S CB 0.136 63.365 63.200 0.049 0.000 1.137 57 S HN 0.688 nan 8.310 nan 0.000 0.650 58 N N 3.194 121.747 118.700 -0.245 0.000 2.437 58 N HA 0.190 4.930 4.740 0.000 0.000 0.243 58 N C -0.395 175.009 175.510 -0.178 0.000 1.041 58 N CA -0.259 52.575 53.050 -0.361 0.000 0.940 58 N CB 1.283 39.278 38.487 -0.820 0.000 1.133 58 N HN 0.416 nan 8.380 nan 0.000 0.506 59 R N 2.118 122.626 120.500 0.013 0.000 2.570 59 R HA 0.054 4.394 4.340 0.000 0.000 0.277 59 R C -0.255 176.163 176.300 0.197 0.000 1.039 59 R CA -0.446 55.717 56.100 0.106 0.000 1.065 59 R CB 0.408 30.765 30.300 0.096 0.000 0.964 59 R HN 0.405 nan 8.270 nan 0.000 0.428 60 L N 3.618 124.963 121.223 0.204 0.000 2.367 60 L HA 0.133 4.473 4.340 0.000 0.000 0.275 60 L C -0.132 176.798 176.870 0.101 0.000 1.129 60 L CA 0.632 55.578 54.840 0.177 0.000 0.839 60 L CB 1.474 43.578 42.059 0.075 0.000 1.133 60 L HN 0.617 nan 8.230 nan 0.000 0.453 61 S N 3.296 119.048 115.700 0.087 0.000 2.549 61 S HA 0.446 4.916 4.470 0.000 0.000 0.286 61 S C 0.976 175.600 174.600 0.040 0.000 1.314 61 S CA 0.708 58.944 58.200 0.060 0.000 1.062 61 S CB 0.213 63.442 63.200 0.048 0.000 0.865 61 S HN 1.186 nan 8.310 nan 0.000 0.498 62 G N 2.712 111.537 108.800 0.040 0.000 2.307 62 G HA2 -0.218 3.742 3.960 0.000 0.000 0.210 62 G HA3 -0.218 3.742 3.960 0.000 0.000 0.210 62 G C -0.019 174.907 174.900 0.043 0.000 1.005 62 G CA -0.131 44.987 45.100 0.031 0.000 0.634 62 G HN 0.845 nan 8.290 nan 0.000 0.496 63 V N 3.646 123.591 119.914 0.052 0.000 2.508 63 V HA 0.427 4.547 4.120 0.000 0.000 0.281 63 V C -1.293 174.872 176.094 0.118 0.000 1.041 63 V CA -1.069 61.262 62.300 0.052 0.000 1.016 63 V CB 0.962 32.790 31.823 0.008 0.000 0.984 63 V HN 0.227 nan 8.190 nan 0.000 0.478 64 P HA 0.056 nan 4.420 nan 0.000 0.266 64 P C 0.474 177.931 177.300 0.262 0.000 1.193 64 P CA -0.060 63.181 63.100 0.234 0.000 0.770 64 P CB 0.556 32.435 31.700 0.298 0.000 0.836 65 D N 1.320 121.807 120.400 0.145 0.000 2.158 65 D HA -0.184 4.456 4.640 0.000 0.000 0.197 65 D C 1.637 177.988 176.300 0.084 0.000 0.995 65 D CA 1.330 55.387 54.000 0.095 0.000 0.846 65 D CB -0.176 40.654 40.800 0.049 0.000 0.941 65 D HN 0.493 nan 8.370 nan 0.000 0.456 66 R N -0.764 119.761 120.500 0.041 0.000 2.328 66 R HA 0.092 4.433 4.340 0.000 0.000 0.200 66 R C -0.266 175.904 176.300 -0.217 0.000 0.983 66 R CA 0.082 56.119 56.100 -0.105 0.000 1.062 66 R CB -0.497 29.692 30.300 -0.186 0.000 0.956 66 R HN 0.002 nan 8.270 nan 0.000 0.479 67 F N 1.551 121.492 119.950 -0.016 0.000 2.426 67 F HA 0.358 4.885 4.527 0.000 0.000 0.348 67 F C 0.034 175.810 175.800 -0.040 0.000 1.124 67 F CA -0.595 57.381 58.000 -0.040 0.000 1.008 67 F CB 1.844 40.843 39.000 -0.002 0.000 1.139 67 F HN 0.081 nan 8.300 nan 0.000 0.452 68 S N 1.599 117.347 115.700 0.080 0.000 2.570 68 S HA 0.926 5.396 4.470 0.000 0.000 0.286 68 S C -0.465 174.156 174.600 0.036 0.000 1.099 68 S CA -0.986 57.248 58.200 0.057 0.000 0.913 68 S CB 1.885 65.098 63.200 0.022 0.000 1.085 68 S HN 0.799 nan 8.310 nan 0.000 0.480 69 G N 0.287 109.146 108.800 0.098 0.000 2.420 69 G HA2 0.705 4.666 3.960 0.000 0.000 0.331 69 G HA3 0.705 4.666 3.960 0.000 0.000 0.331 69 G C -0.574 174.447 174.900 0.201 0.000 1.168 69 G CA -0.477 44.747 45.100 0.207 0.000 0.936 69 G HN 1.482 nan 8.290 nan 0.000 0.479 70 S N -0.191 115.674 115.700 0.275 0.000 2.643 70 S HA 0.949 5.419 4.470 0.000 0.000 0.270 70 S C 0.013 174.742 174.600 0.216 0.000 1.166 70 S CA 0.311 58.626 58.200 0.192 0.000 0.815 70 S CB 1.534 64.787 63.200 0.087 0.000 1.139 70 S HN 2.634 nan 8.310 nan 0.000 0.472 71 G N 0.112 108.946 108.800 0.057 0.000 2.362 71 G HA2 0.473 4.433 3.960 0.000 0.000 0.517 71 G HA3 0.473 4.433 3.960 0.000 0.000 0.517 71 G C -0.491 174.252 174.900 -0.261 0.000 1.256 71 G CA 0.344 45.329 45.100 -0.191 0.000 1.027 71 G HN 2.539 nan 8.290 nan 0.000 0.491 72 S N -2.202 113.108 115.700 -0.651 0.000 2.656 72 S HA 0.899 5.370 4.470 0.000 0.000 0.265 72 S C 1.014 175.313 174.600 -0.503 0.000 1.110 72 S CA 0.703 58.670 58.200 -0.388 0.000 0.821 72 S CB 1.047 64.156 63.200 -0.151 0.000 1.099 72 S HN 3.157 nan 8.310 nan 0.000 0.471 73 G N 1.232 109.923 108.800 -0.182 0.000 2.652 73 G HA2 -0.231 3.730 3.960 0.000 0.000 0.278 73 G HA3 -0.231 3.730 3.960 0.000 0.000 0.278 73 G C 0.685 175.525 174.900 -0.100 0.000 1.263 73 G CA 1.218 46.239 45.100 -0.133 0.000 0.966 73 G HN 2.336 nan 8.290 nan 0.000 0.544 74 T N -1.649 112.798 114.554 -0.179 0.000 3.145 74 T HA 0.535 4.885 4.350 0.000 0.000 0.281 74 T C -0.257 174.289 174.700 -0.256 0.000 1.003 74 T CA 0.953 63.002 62.100 -0.084 0.000 0.901 74 T CB 0.570 69.433 68.868 -0.008 0.000 1.112 74 T HN 0.460 nan 8.240 nan 0.000 0.535 75 D N 0.860 120.859 120.400 -0.669 0.000 2.408 75 D HA 0.626 5.266 4.640 0.000 0.000 0.243 75 D C -1.252 174.477 176.300 -0.952 0.000 1.075 75 D CA -0.254 53.419 54.000 -0.546 0.000 0.832 75 D CB 1.142 41.772 40.800 -0.284 0.000 1.162 75 D HN 0.243 nan 8.370 nan 0.000 0.515 76 F N 0.555 120.455 119.950 -0.082 0.000 2.578 76 F HA 0.586 5.113 4.527 0.000 0.000 0.311 76 F C 0.050 176.039 175.800 0.315 0.000 1.094 76 F CA -0.764 57.227 58.000 -0.016 0.000 0.923 76 F CB 2.496 41.194 39.000 -0.503 0.000 1.230 76 F HN -0.015 nan 8.300 nan 0.000 0.450 77 T N 3.587 118.461 114.554 0.534 0.000 2.928 77 T HA 0.479 4.829 4.350 0.000 0.000 0.296 77 T C -1.533 173.264 174.700 0.161 0.000 1.000 77 T CA -0.468 61.829 62.100 0.329 0.000 0.989 77 T CB 1.647 70.585 68.868 0.116 0.000 1.005 77 T HN 0.438 nan 8.240 nan 0.000 0.442 78 L N 3.701 124.705 121.223 -0.366 0.000 2.282 78 L HA 0.751 5.091 4.340 0.000 0.000 0.288 78 L C -0.232 176.386 176.870 -0.421 0.000 1.033 78 L CA -0.369 54.001 54.840 -0.784 0.000 0.807 78 L CB 0.802 41.792 42.059 -1.782 0.000 1.209 78 L HN 0.605 nan 8.230 nan 0.000 0.423 79 K N 4.504 124.746 120.400 -0.263 0.000 2.259 79 K HA 0.701 5.021 4.320 0.000 0.000 0.252 79 K C -1.513 174.935 176.600 -0.253 0.000 0.936 79 K CA -0.497 55.659 56.287 -0.219 0.000 0.810 79 K CB 1.382 33.801 32.500 -0.136 0.000 1.143 79 K HN 0.563 nan 8.250 nan 0.000 0.427 80 I N 3.374 123.759 120.570 -0.308 0.000 2.355 80 I HA 0.214 4.384 4.170 0.000 0.000 0.288 80 I C -0.529 175.407 176.117 -0.300 0.000 0.999 80 I CA -0.017 61.021 61.300 -0.437 0.000 1.163 80 I CB 1.592 39.325 38.000 -0.446 0.000 1.316 80 I HN 0.725 nan 8.210 nan 0.000 0.454 81 S N 5.494 121.023 115.700 -0.284 0.000 2.541 81 S HA 0.738 5.208 4.470 0.000 0.000 0.283 81 S C 0.134 174.624 174.600 -0.183 0.000 1.196 81 S CA -0.667 57.424 58.200 -0.182 0.000 1.062 81 S CB 0.951 64.071 63.200 -0.133 0.000 1.009 81 S HN 0.496 nan 8.310 nan 0.000 0.502 82 R N 0.281 120.704 120.500 -0.129 0.000 2.994 82 R HA -0.094 4.246 4.340 0.000 0.000 0.267 82 R C -0.661 175.564 176.300 -0.126 0.000 0.914 82 R CA 0.339 56.376 56.100 -0.105 0.000 0.668 82 R CB -2.502 27.745 30.300 -0.088 0.000 1.524 82 R HN 0.613 nan 8.270 nan 0.000 0.478 83 V N 2.321 122.164 119.914 -0.119 0.000 2.617 83 V HA -0.050 4.070 4.120 0.000 0.000 0.304 83 V C 1.362 177.421 176.094 -0.059 0.000 1.040 83 V CA 0.731 62.968 62.300 -0.105 0.000 1.149 83 V CB 0.652 32.428 31.823 -0.077 0.000 0.914 83 V HN 0.422 nan 8.190 nan 0.000 0.487 84 E N 3.061 123.239 120.200 -0.037 0.000 2.405 84 E HA 0.592 4.942 4.350 0.000 0.000 0.249 84 E C 0.860 177.469 176.600 0.015 0.000 1.028 84 E CA -0.236 56.160 56.400 -0.006 0.000 0.897 84 E CB 1.442 31.149 29.700 0.013 0.000 1.262 84 E HN 0.596 nan 8.360 nan 0.000 0.442 85 A N 0.174 123.002 122.820 0.013 0.000 1.984 85 A HA -0.049 4.271 4.320 0.000 0.000 0.214 85 A C 1.609 179.212 177.584 0.031 0.000 1.173 85 A CA 0.573 52.616 52.037 0.010 0.000 0.673 85 A CB -0.061 18.932 19.000 -0.013 0.000 0.830 85 A HN 0.502 nan 8.150 nan 0.000 0.453 86 E N 0.675 120.902 120.200 0.045 0.000 2.515 86 E HA -0.127 4.223 4.350 0.000 0.000 0.201 86 E C 0.194 176.868 176.600 0.123 0.000 1.071 86 E CA 0.600 57.039 56.400 0.065 0.000 0.880 86 E CB -0.087 29.650 29.700 0.062 0.000 0.828 86 E HN 0.563 nan 8.360 nan 0.000 0.540 87 D N 0.204 120.696 120.400 0.153 0.000 2.349 87 D HA -0.005 4.636 4.640 0.000 0.000 0.215 87 D C 1.015 177.466 176.300 0.251 0.000 1.016 87 D CA -0.009 54.153 54.000 0.269 0.000 0.870 87 D CB 0.375 41.334 40.800 0.264 0.000 0.917 87 D HN 0.187 nan 8.370 nan 0.000 0.524 88 L N 0.390 121.701 121.223 0.147 0.000 2.483 88 L HA 0.327 4.667 4.340 0.000 0.000 0.275 88 L C 0.937 177.861 176.870 0.089 0.000 1.220 88 L CA 0.702 55.617 54.840 0.124 0.000 0.833 88 L CB 0.405 42.498 42.059 0.057 0.000 1.102 88 L HN 0.254 nan 8.230 nan 0.000 0.490 89 G N 3.152 112.001 108.800 0.082 0.000 2.302 89 G HA2 0.045 4.005 3.960 0.000 0.000 0.264 89 G HA3 0.045 4.005 3.960 0.000 0.000 0.264 89 G C -1.791 173.098 174.900 -0.019 0.000 1.335 89 G CA -0.878 44.225 45.100 0.005 0.000 0.982 89 G HN 0.586 nan 8.290 nan 0.000 0.473 90 L N 0.661 121.832 121.223 -0.087 0.000 2.272 90 L HA 0.572 4.912 4.340 0.000 0.000 0.289 90 L C -0.894 175.831 176.870 -0.242 0.000 1.032 90 L CA -0.742 54.027 54.840 -0.118 0.000 0.810 90 L CB 1.276 43.327 42.059 -0.013 0.000 1.205 90 L HN 0.514 nan 8.230 nan 0.000 0.422 91 Y N 2.758 122.994 120.300 -0.107 0.000 2.328 91 Y HA 0.434 4.984 4.550 0.000 0.000 0.337 91 Y C -0.645 175.263 175.900 0.013 0.000 1.008 91 Y CA -0.263 57.872 58.100 0.059 0.000 1.129 91 Y CB 1.151 39.686 38.460 0.124 0.000 1.185 91 Y HN 0.317 nan 8.280 nan 0.000 0.476 92 Y N 1.848 122.435 120.300 0.478 0.000 2.425 92 Y HA 0.496 5.046 4.550 0.000 0.000 0.344 92 Y C 0.051 176.202 175.900 0.418 0.000 0.969 92 Y CA -1.401 56.955 58.100 0.427 0.000 1.052 92 Y CB 1.297 39.959 38.460 0.336 0.000 1.215 92 Y HN 0.713 nan 8.280 nan 0.000 0.451 93 c N 1.601 120.369 118.600 0.280 0.000 2.382 93 c HA 0.856 5.426 4.570 0.000 0.000 0.363 93 c C -0.636 173.364 174.090 -0.150 0.000 1.213 93 c CA -1.137 54.964 56.329 -0.380 0.000 2.363 93 c CB 0.307 42.288 42.510 -0.881 0.000 2.397 93 c HN 0.826 nan 8.230 nan 0.000 0.573 94 F N 1.881 121.371 119.950 -0.766 0.000 2.641 94 F HA 0.596 5.124 4.527 0.000 0.000 0.308 94 F C -1.262 174.137 175.800 -0.669 0.000 1.105 94 F CA -0.447 57.161 58.000 -0.653 0.000 0.964 94 F CB 1.645 40.219 39.000 -0.709 0.000 1.294 94 F HN 0.857 nan 8.300 nan 0.000 0.442 95 Q N 3.211 122.165 119.800 -1.411 0.000 2.356 95 Q HA 0.680 5.020 4.340 0.000 0.000 0.270 95 Q C -0.720 174.550 176.000 -1.217 0.000 1.058 95 Q CA -0.715 54.559 55.803 -0.881 0.000 0.802 95 Q CB 1.950 30.463 28.738 -0.375 0.000 1.303 95 Q HN 0.887 nan 8.270 nan 0.000 0.444 96 G N 0.961 109.417 108.800 -0.573 0.000 4.044 96 G HA2 0.202 4.162 3.960 0.000 0.000 0.297 96 G HA3 0.202 4.162 3.960 0.000 0.000 0.297 96 G C 0.120 174.896 174.900 -0.207 0.000 1.101 96 G CA -0.189 44.507 45.100 -0.672 0.000 0.884 96 G HN 0.557 nan 8.290 nan 0.000 0.538 97 S N 0.115 115.772 115.700 -0.072 0.000 2.404 97 S HA 0.125 4.595 4.470 0.000 0.000 0.223 97 S C 0.418 174.902 174.600 -0.193 0.000 1.040 97 S CA 0.398 58.536 58.200 -0.103 0.000 0.957 97 S CB 0.087 63.034 63.200 -0.422 0.000 0.826 97 S HN 0.452 nan 8.310 nan 0.000 0.491 98 H N 0.940 120.097 119.070 0.145 0.000 2.658 98 H HA 0.484 5.040 4.556 0.000 0.000 0.337 98 H C -0.657 174.719 175.328 0.079 0.000 1.009 98 H CA -0.932 55.154 56.048 0.065 0.000 1.231 98 H CB 1.106 30.868 29.762 0.000 0.000 1.508 98 H HN 0.026 nan 8.280 nan 0.000 0.517 99 S N 4.644 120.368 115.700 0.040 0.000 2.576 99 S HA 0.203 4.673 4.470 0.000 0.000 0.276 99 S C -1.903 172.609 174.600 -0.148 0.000 1.339 99 S CA -0.890 57.127 58.200 -0.305 0.000 1.039 99 S CB 0.387 63.365 63.200 -0.370 0.000 0.902 99 S HN 0.483 nan 8.310 nan 0.000 0.516 100 P HA 0.209 nan 4.420 nan 0.000 0.285 100 P C -0.583 176.629 177.300 -0.147 0.000 1.259 100 P CA -0.644 62.281 63.100 -0.293 0.000 0.794 100 P CB 0.383 31.980 31.700 -0.171 0.000 0.940 101 W N 2.072 123.345 121.300 -0.045 0.000 2.187 101 W HA 0.234 4.894 4.660 0.000 0.000 0.348 101 W C 0.847 177.243 176.519 -0.206 0.000 1.282 101 W CA 0.311 57.548 57.345 -0.179 0.000 1.271 101 W CB -0.566 28.873 29.460 -0.034 0.000 1.170 101 W HN 0.379 nan 8.180 nan 0.000 0.583 102 T N -0.572 113.812 114.554 -0.284 0.000 2.900 102 T HA 0.704 5.055 4.350 0.000 0.000 0.303 102 T C -1.186 173.333 174.700 -0.302 0.000 1.142 102 T CA -0.866 61.150 62.100 -0.140 0.000 1.007 102 T CB 1.705 70.553 68.868 -0.033 0.000 1.156 102 T HN 0.047 nan 8.240 nan 0.000 0.490 103 F N 0.457 120.471 119.950 0.108 0.000 2.507 103 F HA 0.710 5.237 4.527 0.000 0.000 0.327 103 F C 1.272 177.153 175.800 0.134 0.000 1.068 103 F CA -0.315 57.784 58.000 0.166 0.000 0.965 103 F CB 1.784 40.884 39.000 0.167 0.000 1.192 103 F HN 1.038 nan 8.300 nan 0.000 0.476 104 G N 0.198 109.212 108.800 0.357 0.000 2.599 104 G HA2 0.375 4.335 3.960 0.000 0.000 0.264 104 G HA3 0.375 4.335 3.960 0.000 0.000 0.264 104 G C 0.930 176.052 174.900 0.369 0.000 1.200 104 G CA -0.239 45.036 45.100 0.292 0.000 0.896 104 G HN 0.928 nan 8.290 nan 0.000 0.536 105 G N -1.299 107.656 108.800 0.258 0.000 2.744 105 G HA2 0.475 4.436 3.960 0.000 0.000 0.211 105 G HA3 0.475 4.436 3.960 0.000 0.000 0.211 105 G C 0.966 175.962 174.900 0.160 0.000 1.143 105 G CA 0.939 46.178 45.100 0.231 0.000 0.788 105 G HN 1.954 nan 8.290 nan 0.000 0.534 106 G N -2.032 106.803 108.800 0.060 0.000 2.663 106 G HA2 0.210 4.170 3.960 0.000 0.000 0.686 106 G HA3 0.210 4.170 3.960 0.000 0.000 0.686 106 G C -0.691 174.149 174.900 -0.099 0.000 1.246 106 G CA -0.358 44.553 45.100 -0.315 0.000 0.795 106 G HN 0.620 nan 8.290 nan 0.000 0.627 107 T N 1.219 115.726 114.554 -0.078 0.000 2.928 107 T HA 0.513 4.864 4.350 0.000 0.000 0.296 107 T C -0.075 174.670 174.700 0.075 0.000 1.000 107 T CA -0.632 61.498 62.100 0.050 0.000 0.989 107 T CB 1.660 70.603 68.868 0.125 0.000 1.005 107 T HN 0.721 nan 8.240 nan 0.000 0.442 108 K N 3.527 123.967 120.400 0.066 0.000 2.262 108 K HA 0.443 4.763 4.320 0.000 0.000 0.282 108 K C -0.719 175.961 176.600 0.132 0.000 1.066 108 K CA -0.774 55.568 56.287 0.091 0.000 0.901 108 K CB 0.466 33.008 32.500 0.069 0.000 1.089 108 K HN 0.300 nan 8.250 nan 0.000 0.476 109 L N 5.026 126.367 121.223 0.197 0.000 2.260 109 L HA 0.294 4.634 4.340 0.000 0.000 0.289 109 L C -0.824 176.138 176.870 0.152 0.000 1.057 109 L CA 0.271 55.221 54.840 0.184 0.000 0.811 109 L CB 0.904 43.146 42.059 0.305 0.000 1.184 109 L HN 0.603 nan 8.230 nan 0.000 0.429 110 E N 5.485 125.766 120.200 0.135 0.000 2.183 110 E HA 0.351 4.701 4.350 0.000 0.000 0.271 110 E C -0.647 176.039 176.600 0.142 0.000 0.919 110 E CA -0.752 55.744 56.400 0.160 0.000 0.781 110 E CB 2.094 31.925 29.700 0.219 0.000 1.140 110 E HN 0.597 nan 8.360 nan 0.000 0.402 111 L N 1.857 123.153 121.223 0.122 0.000 2.461 111 L HA 0.176 4.516 4.340 0.000 0.000 0.272 111 L C 0.831 177.758 176.870 0.095 0.000 1.197 111 L CA 0.369 55.252 54.840 0.071 0.000 0.836 111 L CB 0.255 42.316 42.059 0.004 0.000 1.105 111 L HN 0.168 nan 8.230 nan 0.000 0.477 112 K N 3.337 123.749 120.400 0.021 0.000 2.425 112 K HA 0.417 4.738 4.320 0.000 0.000 0.259 112 K C -0.768 175.741 176.600 -0.152 0.000 0.978 112 K CA -0.600 55.694 56.287 0.013 0.000 0.883 112 K CB 1.803 34.346 32.500 0.072 0.000 1.110 112 K HN 0.629 nan 8.250 nan 0.000 0.436 113 R N 0.859 121.094 120.500 -0.443 0.000 2.987 113 R HA 0.703 5.043 4.340 0.000 0.000 0.248 113 R C -0.843 175.237 176.300 -0.366 0.000 1.264 113 R CA -0.926 54.934 56.100 -0.400 0.000 1.026 113 R CB 0.675 30.705 30.300 -0.450 0.000 1.286 113 R HN 0.360 nan 8.270 nan 0.000 0.483 114 A N 0.816 123.525 122.820 -0.184 0.000 2.366 114 A HA 0.237 4.557 4.320 0.000 0.000 0.249 114 A C -0.636 176.989 177.584 0.068 0.000 1.084 114 A CA -0.379 51.638 52.037 -0.033 0.000 0.794 114 A CB -0.082 18.919 19.000 0.000 0.000 1.034 114 A HN 0.713 nan 8.150 nan 0.000 0.491 115 D N 0.147 120.663 120.400 0.192 0.000 2.423 115 D HA 0.473 5.113 4.640 0.000 0.000 0.238 115 D C 0.070 176.533 176.300 0.271 0.000 1.142 115 D CA 1.343 55.537 54.000 0.323 0.000 0.884 115 D CB 1.023 41.964 40.800 0.236 0.000 1.199 115 D HN 0.780 nan 8.370 nan 0.000 0.438 116 A N 0.506 123.551 122.820 0.375 0.000 2.517 116 A HA 0.667 4.987 4.320 0.000 0.000 0.297 116 A C -0.759 177.031 177.584 0.342 0.000 1.050 116 A CA -0.683 51.526 52.037 0.286 0.000 0.694 116 A CB 1.481 20.624 19.000 0.240 0.000 1.277 116 A HN 0.540 nan 8.150 nan 0.000 0.400 117 A N 3.351 126.315 122.820 0.240 0.000 2.340 117 A HA 0.765 5.086 4.320 0.000 0.000 0.268 117 A C -2.258 175.411 177.584 0.143 0.000 1.100 117 A CA -1.464 50.688 52.037 0.191 0.000 0.803 117 A CB -0.256 18.828 19.000 0.139 0.000 1.043 117 A HN 0.605 nan 8.150 nan 0.000 0.488 118 P HA 0.130 nan 4.420 nan 0.000 0.269 118 P C -0.426 176.921 177.300 0.078 0.000 1.209 118 P CA 0.225 63.372 63.100 0.079 0.000 0.776 118 P CB 0.548 32.144 31.700 -0.174 0.000 0.876 119 T N 2.294 116.919 114.554 0.119 0.000 2.749 119 T HA 0.344 4.694 4.350 0.000 0.000 0.287 119 T C 0.060 174.825 174.700 0.109 0.000 0.970 119 T CA -0.309 61.848 62.100 0.096 0.000 0.980 119 T CB 0.439 69.367 68.868 0.100 0.000 0.924 119 T HN 0.092 nan 8.240 nan 0.000 0.456 120 V N 3.395 123.352 119.914 0.071 0.000 2.581 120 V HA 0.764 4.884 4.120 0.000 0.000 0.303 120 V C -0.103 176.032 176.094 0.069 0.000 1.041 120 V CA -0.745 61.594 62.300 0.065 0.000 0.907 120 V CB 1.952 33.770 31.823 -0.008 0.000 0.994 120 V HN 0.986 nan 8.190 nan 0.000 0.442 121 S N 3.965 119.730 115.700 0.108 0.000 2.556 121 S HA 0.765 5.235 4.470 0.000 0.000 0.271 121 S C -0.851 173.691 174.600 -0.097 0.000 1.135 121 S CA -0.556 57.645 58.200 0.002 0.000 0.858 121 S CB 2.293 65.582 63.200 0.149 0.000 1.114 121 S HN 0.705 nan 8.310 nan 0.000 0.468 122 I N 1.517 121.829 120.570 -0.429 0.000 2.730 122 I HA 0.671 4.841 4.170 0.000 0.000 0.298 122 I C -2.084 173.663 176.117 -0.618 0.000 1.089 122 I CA -1.133 60.021 61.300 -0.243 0.000 1.041 122 I CB 1.426 39.461 38.000 0.059 0.000 1.235 122 I HN 0.637 nan 8.210 nan 0.000 0.423 123 F N 6.449 126.410 119.950 0.018 0.000 2.536 123 F HA 0.532 5.059 4.527 0.000 0.000 0.322 123 F C -2.361 173.347 175.800 -0.152 0.000 1.144 123 F CA -2.517 55.418 58.000 -0.107 0.000 0.924 123 F CB 1.120 40.058 39.000 -0.102 0.000 1.181 123 F HN 0.183 nan 8.300 nan 0.000 0.438 124 P HA 0.107 nan 4.420 nan 0.000 0.269 124 P C -2.477 174.717 177.300 -0.177 0.000 1.217 124 P CA -0.833 62.050 63.100 -0.362 0.000 0.783 124 P CB -0.049 31.253 31.700 -0.663 0.000 0.898 125 P HA -0.004 nan 4.420 nan 0.000 0.266 125 P C -0.096 177.105 177.300 -0.165 0.000 1.195 125 P CA 0.230 63.166 63.100 -0.275 0.000 0.768 125 P CB 0.079 31.479 31.700 -0.500 0.000 0.838 126 S N 1.140 116.767 115.700 -0.121 0.000 2.580 126 S HA 0.105 4.575 4.470 0.000 0.000 0.274 126 S C 1.295 175.856 174.600 -0.066 0.000 1.329 126 S CA -0.161 57.994 58.200 -0.075 0.000 1.036 126 S CB 0.277 63.440 63.200 -0.063 0.000 0.919 126 S HN 0.349 nan 8.310 nan 0.000 0.515 127 S N 1.539 117.217 115.700 -0.036 0.000 2.393 127 S HA -0.288 4.183 4.470 0.000 0.000 0.234 127 S C 1.708 176.292 174.600 -0.027 0.000 1.064 127 S CA 1.893 60.081 58.200 -0.021 0.000 1.088 127 S CB -0.815 62.380 63.200 -0.008 0.000 0.939 127 S HN 0.933 nan 8.310 nan 0.000 0.448 128 E N 0.858 121.039 120.200 -0.031 0.000 2.077 128 E HA -0.253 4.097 4.350 0.000 0.000 0.193 128 E C 2.329 178.905 176.600 -0.039 0.000 0.989 128 E CA 1.228 57.610 56.400 -0.030 0.000 0.800 128 E CB -0.185 29.497 29.700 -0.029 0.000 0.746 128 E HN 0.637 nan 8.360 nan 0.000 0.452 129 Q N 0.167 119.933 119.800 -0.057 0.000 2.119 129 Q HA -0.145 4.196 4.340 0.000 0.000 0.201 129 Q C 2.364 178.323 176.000 -0.068 0.000 0.972 129 Q CA 0.954 56.715 55.803 -0.071 0.000 0.847 129 Q CB 0.042 28.720 28.738 -0.101 0.000 0.903 129 Q HN 0.382 nan 8.270 nan 0.000 0.433 130 L N -0.213 120.971 121.223 -0.065 0.000 2.027 130 L HA -0.168 4.172 4.340 0.000 0.000 0.206 130 L C 2.436 179.296 176.870 -0.017 0.000 1.074 130 L CA 1.479 56.293 54.840 -0.043 0.000 0.745 130 L CB -0.709 41.342 42.059 -0.014 0.000 0.898 130 L HN 0.234 nan 8.230 nan 0.000 0.433 131 T N -0.409 114.136 114.554 -0.014 0.000 2.714 131 T HA -0.202 4.148 4.350 0.000 0.000 0.268 131 T C 1.776 176.470 174.700 -0.009 0.000 1.036 131 T CA 1.905 64.001 62.100 -0.007 0.000 1.148 131 T CB -0.206 68.658 68.868 -0.008 0.000 0.856 131 T HN 0.401 nan 8.240 nan 0.000 0.462 132 S N -0.310 115.379 115.700 -0.019 0.000 2.575 132 S HA 0.426 4.896 4.470 0.000 0.000 0.215 132 S C 1.704 176.295 174.600 -0.016 0.000 0.966 132 S CA 0.325 58.514 58.200 -0.018 0.000 0.911 132 S CB 0.457 63.642 63.200 -0.024 0.000 0.780 132 S HN 0.752 nan 8.310 nan 0.000 0.514 133 G N 0.695 109.486 108.800 -0.015 0.000 2.163 133 G HA2 -0.063 3.897 3.960 0.000 0.000 0.213 133 G HA3 -0.063 3.897 3.960 0.000 0.000 0.213 133 G C 0.160 175.048 174.900 -0.020 0.000 0.991 133 G CA -0.448 44.648 45.100 -0.007 0.000 0.653 133 G HN 0.887 nan 8.290 nan 0.000 0.518 134 G N -0.790 107.983 108.800 -0.044 0.000 2.454 134 G HA2 0.893 4.853 3.960 0.000 0.000 0.329 134 G HA3 0.893 4.853 3.960 0.000 0.000 0.329 134 G C -0.378 174.448 174.900 -0.122 0.000 1.177 134 G CA -0.092 44.966 45.100 -0.070 0.000 0.951 134 G HN 1.659 nan 8.290 nan 0.000 0.485 135 A N 0.601 123.323 122.820 -0.164 0.000 2.530 135 A HA 0.700 5.020 4.320 0.000 0.000 0.279 135 A C -0.452 176.941 177.584 -0.318 0.000 1.109 135 A CA -0.446 51.406 52.037 -0.308 0.000 0.763 135 A CB 1.263 20.021 19.000 -0.403 0.000 1.257 135 A HN 0.713 nan 8.150 nan 0.000 0.424 136 S N 1.113 116.626 115.700 -0.311 0.000 2.498 136 S HA 0.609 5.079 4.470 0.000 0.000 0.317 136 S C -0.218 174.212 174.600 -0.283 0.000 1.090 136 S CA -0.463 57.573 58.200 -0.273 0.000 1.089 136 S CB 1.438 64.520 63.200 -0.197 0.000 0.997 136 S HN 0.665 nan 8.310 nan 0.000 0.470 137 V N 3.740 123.457 119.914 -0.328 0.000 2.472 137 V HA 0.601 4.721 4.120 0.000 0.000 0.290 137 V C -0.132 175.897 176.094 -0.109 0.000 1.037 137 V CA -0.650 61.540 62.300 -0.182 0.000 0.908 137 V CB 1.650 33.359 31.823 -0.191 0.000 0.985 137 V HN 0.621 nan 8.190 nan 0.000 0.454 138 V N 2.823 122.805 119.914 0.113 0.000 2.769 138 V HA 0.530 4.650 4.120 0.000 0.000 0.312 138 V C -0.523 175.712 176.094 0.236 0.000 1.061 138 V CA -0.465 61.886 62.300 0.084 0.000 0.931 138 V CB 2.027 33.723 31.823 -0.211 0.000 1.010 138 V HN 1.022 nan 8.190 nan 0.000 0.433 139 c N 5.111 123.767 118.600 0.093 0.000 2.446 139 c HA 0.723 5.293 4.570 0.000 0.000 0.329 139 c C -1.019 172.972 174.090 -0.164 0.000 1.166 139 c CA -0.714 55.603 56.329 -0.020 0.000 1.341 139 c CB 0.139 42.614 42.510 -0.059 0.000 1.970 139 c HN 0.667 nan 8.230 nan 0.000 0.452 140 F N 5.651 125.719 119.950 0.197 0.000 2.421 140 F HA 0.701 5.228 4.527 0.000 0.000 0.337 140 F C -0.090 175.761 175.800 0.084 0.000 1.105 140 F CA -0.981 57.096 58.000 0.127 0.000 1.049 140 F CB 1.258 40.356 39.000 0.164 0.000 1.139 140 F HN 0.228 nan 8.300 nan 0.000 0.479 141 L N 3.946 125.338 121.223 0.281 0.000 2.353 141 L HA 0.391 4.731 4.340 0.000 0.000 0.270 141 L C -0.639 176.466 176.870 0.392 0.000 1.003 141 L CA -0.292 54.668 54.840 0.200 0.000 0.862 141 L CB 0.925 42.981 42.059 -0.005 0.000 1.221 141 L HN 0.529 nan 8.230 nan 0.000 0.430 142 N N 2.558 121.448 118.700 0.317 0.000 2.362 142 N HA 0.448 5.188 4.740 0.000 0.000 0.298 142 N C -0.761 174.885 175.510 0.226 0.000 1.048 142 N CA -0.940 52.252 53.050 0.237 0.000 0.858 142 N CB 1.019 39.578 38.487 0.119 0.000 1.218 142 N HN 0.525 nan 8.380 nan 0.000 0.488 143 N N 0.744 119.507 118.700 0.104 0.000 2.699 143 N HA -0.190 4.550 4.740 0.000 0.000 0.257 143 N C -1.569 174.034 175.510 0.156 0.000 1.077 143 N CA 0.654 53.738 53.050 0.056 0.000 0.702 143 N CB -1.330 37.192 38.487 0.059 0.000 0.886 143 N HN 0.419 nan 8.380 nan 0.000 0.549 144 F N -1.829 118.205 119.950 0.140 0.000 2.631 144 F HA 0.882 5.409 4.527 0.000 0.000 0.328 144 F C -0.497 175.491 175.800 0.314 0.000 1.067 144 F CA -1.493 56.576 58.000 0.115 0.000 0.969 144 F CB 1.364 40.279 39.000 -0.142 0.000 1.332 144 F HN 0.019 nan 8.300 nan 0.000 0.490 145 Y N 1.491 122.088 120.300 0.496 0.000 2.521 145 Y HA 0.512 5.062 4.550 0.000 0.000 0.328 145 Y C -2.963 173.282 175.900 0.575 0.000 1.151 145 Y CA -2.036 56.346 58.100 0.472 0.000 1.054 145 Y CB 2.442 41.077 38.460 0.291 0.000 1.338 145 Y HN 0.533 nan 8.280 nan 0.000 0.453 146 P HA 0.123 nan 4.420 nan 0.000 0.297 146 P C -0.020 177.183 177.300 -0.161 0.000 1.303 146 P CA -0.121 62.428 63.100 -0.918 0.000 0.753 146 P CB 1.141 32.373 31.700 -0.780 0.000 1.281 147 K N -0.345 119.742 120.400 -0.521 0.000 2.148 147 K HA -0.070 4.250 4.320 0.000 0.000 0.204 147 K C -0.033 176.591 176.600 0.039 0.000 1.050 147 K CA 1.055 57.059 56.287 -0.472 0.000 0.942 147 K CB -0.419 31.448 32.500 -1.054 0.000 0.724 147 K HN 0.383 nan 8.250 nan 0.000 0.446 148 D N 1.638 122.017 120.400 -0.035 0.000 2.417 148 D HA 0.063 4.703 4.640 0.000 0.000 0.250 148 D C -0.140 176.249 176.300 0.149 0.000 1.166 148 D CA 0.588 54.596 54.000 0.013 0.000 0.881 148 D CB 1.025 41.794 40.800 -0.052 0.000 1.164 148 D HN 0.251 nan 8.370 nan 0.000 0.467 149 I N 1.560 122.218 120.570 0.146 0.000 2.787 149 I HA 0.166 4.336 4.170 0.000 0.000 0.294 149 I C -1.630 174.540 176.117 0.088 0.000 1.365 149 I CA -0.707 60.644 61.300 0.085 0.000 1.029 149 I CB 2.437 40.346 38.000 -0.153 0.000 1.313 149 I HN 0.183 nan 8.210 nan 0.000 0.431 150 N N 5.640 124.354 118.700 0.024 0.000 2.321 150 N HA 0.570 5.310 4.740 0.000 0.000 0.299 150 N C -1.904 173.587 175.510 -0.032 0.000 1.048 150 N CA -0.299 52.767 53.050 0.026 0.000 0.836 150 N CB 2.712 41.211 38.487 0.020 0.000 1.269 150 N HN 0.408 nan 8.380 nan 0.000 0.486 151 V N 3.225 123.124 119.914 -0.025 0.000 2.638 151 V HA 0.553 4.673 4.120 0.000 0.000 0.306 151 V C -1.217 174.816 176.094 -0.102 0.000 1.052 151 V CA -0.497 61.731 62.300 -0.119 0.000 0.885 151 V CB 1.428 33.146 31.823 -0.175 0.000 0.999 151 V HN 0.601 nan 8.190 nan 0.000 0.424 152 K N 5.200 125.500 120.400 -0.167 0.000 2.375 152 K HA 0.530 4.850 4.320 0.000 0.000 0.249 152 K C -1.819 174.650 176.600 -0.217 0.000 0.942 152 K CA -0.462 55.770 56.287 -0.091 0.000 0.806 152 K CB 2.454 34.939 32.500 -0.024 0.000 1.227 152 K HN 0.665 nan 8.250 nan 0.000 0.430 153 W N 1.942 123.240 121.300 -0.003 0.000 2.390 153 W HA 0.373 5.033 4.660 0.000 0.000 0.312 153 W C -0.001 176.510 176.519 -0.013 0.000 1.123 153 W CA -0.471 56.875 57.345 0.002 0.000 1.202 153 W CB 1.002 30.473 29.460 0.019 0.000 1.251 153 W HN 0.161 nan 8.180 nan 0.000 0.511 154 K N 3.728 124.236 120.400 0.180 0.000 2.274 154 K HA 0.540 4.861 4.320 0.000 0.000 0.262 154 K C -0.783 175.836 176.600 0.032 0.000 0.961 154 K CA -0.685 55.642 56.287 0.066 0.000 0.833 154 K CB 1.386 33.880 32.500 -0.009 0.000 1.102 154 K HN 0.357 nan 8.250 nan 0.000 0.436 155 I N 3.132 123.667 120.570 -0.059 0.000 2.339 155 I HA 0.083 4.253 4.170 0.000 0.000 0.290 155 I C -0.444 175.514 176.117 -0.266 0.000 0.994 155 I CA -0.455 60.696 61.300 -0.250 0.000 1.191 155 I CB 1.397 39.215 38.000 -0.304 0.000 1.343 155 I HN 0.634 nan 8.210 nan 0.000 0.458 156 D N 5.986 126.207 120.400 -0.298 0.000 2.735 156 D HA -0.201 4.439 4.640 0.000 0.000 0.235 156 D C 1.179 177.412 176.300 -0.112 0.000 1.175 156 D CA 1.527 55.420 54.000 -0.178 0.000 0.683 156 D CB -0.677 40.073 40.800 -0.083 0.000 1.008 156 D HN 1.121 nan 8.370 nan 0.000 0.416 157 G N -0.917 107.818 108.800 -0.108 0.000 2.609 157 G HA2 -0.381 3.579 3.960 0.000 0.000 0.235 157 G HA3 -0.381 3.579 3.960 0.000 0.000 0.235 157 G C 0.608 175.475 174.900 -0.056 0.000 1.177 157 G CA 0.654 45.712 45.100 -0.070 0.000 0.707 157 G HN 0.637 nan 8.290 nan 0.000 0.513 158 S N 1.605 117.268 115.700 -0.062 0.000 2.548 158 S HA 0.448 4.918 4.470 0.000 0.000 0.277 158 S C 0.372 174.952 174.600 -0.034 0.000 1.315 158 S CA -0.174 58.000 58.200 -0.044 0.000 1.050 158 S CB 1.644 64.817 63.200 -0.045 0.000 0.918 158 S HN 0.578 nan 8.310 nan 0.000 0.497 159 E N 1.143 121.338 120.200 -0.009 0.000 2.408 159 E HA 0.190 4.540 4.350 0.000 0.000 0.259 159 E C -0.122 176.493 176.600 0.025 0.000 1.110 159 E CA -0.244 56.169 56.400 0.021 0.000 0.929 159 E CB 0.463 30.178 29.700 0.026 0.000 0.971 159 E HN 0.272 nan 8.360 nan 0.000 0.438 160 R N 1.164 121.704 120.500 0.067 0.000 2.510 160 R HA 0.116 4.457 4.340 0.000 0.000 0.287 160 R C -0.837 175.514 176.300 0.084 0.000 1.084 160 R CA -0.281 55.852 56.100 0.054 0.000 0.934 160 R CB 0.929 31.255 30.300 0.044 0.000 1.201 160 R HN 0.503 nan 8.270 nan 0.000 0.431 161 Q N 1.121 120.954 119.800 0.055 0.000 2.402 161 Q HA 0.372 4.712 4.340 0.000 0.000 0.231 161 Q C -0.033 175.992 176.000 0.043 0.000 0.888 161 Q CA 0.251 56.093 55.803 0.066 0.000 0.938 161 Q CB 0.252 29.022 28.738 0.054 0.000 1.086 161 Q HN 0.415 nan 8.270 nan 0.000 0.543 162 N N 1.170 119.881 118.700 0.018 0.000 2.525 162 N HA 0.341 5.082 4.740 0.000 0.000 0.271 162 N C 0.537 176.029 175.510 -0.030 0.000 1.194 162 N CA 1.007 54.058 53.050 0.002 0.000 0.964 162 N CB 1.077 39.565 38.487 0.002 0.000 1.126 162 N HN 0.453 nan 8.380 nan 0.000 0.452 163 G N 0.113 108.894 108.800 -0.033 0.000 2.160 163 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 163 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 163 G C -0.335 174.501 174.900 -0.107 0.000 1.022 163 G CA -0.112 44.949 45.100 -0.065 0.000 0.741 163 G HN 0.420 nan 8.290 nan 0.000 0.508 164 V N 0.610 120.488 119.914 -0.061 0.000 2.350 164 V HA 0.628 4.748 4.120 0.000 0.000 0.276 164 V C 0.479 176.580 176.094 0.013 0.000 1.028 164 V CA -0.720 61.551 62.300 -0.049 0.000 0.860 164 V CB 1.627 33.485 31.823 0.058 0.000 0.990 164 V HN 0.385 nan 8.190 nan 0.000 0.453 165 L N 6.055 127.274 121.223 -0.006 0.000 2.272 165 L HA 0.526 4.866 4.340 0.000 0.000 0.289 165 L C -0.070 176.821 176.870 0.034 0.000 1.032 165 L CA 0.308 55.161 54.840 0.022 0.000 0.810 165 L CB 0.925 42.981 42.059 -0.004 0.000 1.205 165 L HN 0.685 nan 8.230 nan 0.000 0.422 166 N N 2.463 121.189 118.700 0.044 0.000 2.319 166 N HA 0.710 5.450 4.740 0.000 0.000 0.305 166 N C -1.473 174.006 175.510 -0.051 0.000 1.103 166 N CA -0.621 52.386 53.050 -0.070 0.000 0.815 166 N CB 1.910 40.363 38.487 -0.058 0.000 1.288 166 N HN 0.461 nan 8.380 nan 0.000 0.493 167 S N 1.221 116.765 115.700 -0.260 0.000 2.535 167 S HA 0.452 4.922 4.470 0.000 0.000 0.272 167 S C -2.127 172.404 174.600 -0.116 0.000 1.149 167 S CA -0.684 57.519 58.200 0.005 0.000 0.888 167 S CB 0.816 64.052 63.200 0.060 0.000 1.110 167 S HN 0.524 nan 8.310 nan 0.000 0.463 168 W N 3.548 124.929 121.300 0.135 0.000 2.785 168 W HA 0.340 5.000 4.660 0.000 0.000 0.333 168 W C 0.456 177.047 176.519 0.120 0.000 1.062 168 W CA -0.695 56.741 57.345 0.152 0.000 1.233 168 W CB 1.902 31.457 29.460 0.160 0.000 1.413 168 W HN 0.857 nan 8.180 nan 0.000 0.489 169 T N -0.890 113.834 114.554 0.283 0.000 2.802 169 T HA 0.075 4.425 4.350 0.000 0.000 0.305 169 T C 0.206 175.024 174.700 0.197 0.000 1.053 169 T CA -0.497 61.706 62.100 0.173 0.000 1.058 169 T CB 1.161 70.072 68.868 0.072 0.000 0.988 169 T HN 0.188 nan 8.240 nan 0.000 0.539 170 D N 0.708 121.173 120.400 0.108 0.000 2.368 170 D HA 0.057 4.697 4.640 0.000 0.000 0.240 170 D C 0.513 176.764 176.300 -0.081 0.000 1.169 170 D CA -0.108 53.934 54.000 0.070 0.000 0.906 170 D CB 0.418 41.241 40.800 0.038 0.000 1.187 170 D HN 0.678 nan 8.370 nan 0.000 0.435 171 Q N 1.035 120.689 119.800 -0.244 0.000 2.308 171 Q HA -0.118 4.222 4.340 0.000 0.000 0.313 171 Q C -0.645 175.183 176.000 -0.287 0.000 1.075 171 Q CA 0.229 55.683 55.803 -0.582 0.000 0.995 171 Q CB 0.310 28.726 28.738 -0.537 0.000 1.107 171 Q HN 0.274 nan 8.270 nan 0.000 0.380 172 D N 1.746 121.976 120.400 -0.283 0.000 2.382 172 D HA -0.032 4.608 4.640 0.000 0.000 0.259 172 D C 0.947 177.173 176.300 -0.124 0.000 1.224 172 D CA 0.536 54.442 54.000 -0.157 0.000 0.894 172 D CB 0.810 41.528 40.800 -0.136 0.000 1.127 172 D HN 0.591 nan 8.370 nan 0.000 0.487 173 S N 3.368 119.021 115.700 -0.078 0.000 2.423 173 S HA -0.220 4.250 4.470 0.000 0.000 0.231 173 S C 1.806 176.378 174.600 -0.045 0.000 1.014 173 S CA 0.708 58.878 58.200 -0.049 0.000 0.965 173 S CB -0.127 63.060 63.200 -0.022 0.000 0.785 173 S HN 0.536 nan 8.310 nan 0.000 0.495 174 K N 2.224 122.595 120.400 -0.048 0.000 2.057 174 K HA -0.153 4.168 4.320 0.000 0.000 0.207 174 K C 0.800 177.374 176.600 -0.043 0.000 1.049 174 K CA 1.834 58.097 56.287 -0.040 0.000 0.931 174 K CB -0.087 32.392 32.500 -0.035 0.000 0.714 174 K HN 0.684 nan 8.250 nan 0.000 0.440 175 D N -2.647 117.719 120.400 -0.057 0.000 2.539 175 D HA 0.139 4.780 4.640 0.000 0.000 0.232 175 D C -0.430 175.824 176.300 -0.078 0.000 1.256 175 D CA -0.113 53.854 54.000 -0.055 0.000 0.810 175 D CB 0.615 41.392 40.800 -0.038 0.000 1.090 175 D HN -0.008 nan 8.370 nan 0.000 0.519 176 S N -0.676 114.962 115.700 -0.103 0.000 3.561 176 S HA -0.182 4.288 4.470 0.000 0.000 0.318 176 S C 0.550 175.068 174.600 -0.136 0.000 1.181 176 S CA 1.141 59.261 58.200 -0.132 0.000 0.916 176 S CB -2.408 60.715 63.200 -0.128 0.000 0.966 176 S HN 0.865 nan 8.310 nan 0.000 0.550 177 T N -1.595 112.872 114.554 -0.146 0.000 2.922 177 T HA 0.788 5.138 4.350 0.000 0.000 0.281 177 T C -0.393 174.099 174.700 -0.346 0.000 1.005 177 T CA -0.675 61.387 62.100 -0.062 0.000 0.982 177 T CB 1.120 69.981 68.868 -0.013 0.000 1.158 177 T HN 0.128 nan 8.240 nan 0.000 0.566 178 Y N -0.709 119.420 120.300 -0.285 0.000 2.549 178 Y HA 0.703 5.253 4.550 0.000 0.000 0.339 178 Y C 0.562 176.048 175.900 -0.691 0.000 1.053 178 Y CA -0.908 56.931 58.100 -0.434 0.000 1.105 178 Y CB 2.459 40.612 38.460 -0.510 0.000 1.258 178 Y HN 0.754 nan 8.280 nan 0.000 0.478 179 S N 2.045 117.646 115.700 -0.165 0.000 2.599 179 S HA 0.723 5.193 4.470 0.000 0.000 0.294 179 S C -1.264 173.444 174.600 0.181 0.000 1.094 179 S CA -0.865 57.331 58.200 -0.008 0.000 0.931 179 S CB 1.766 64.977 63.200 0.019 0.000 1.093 179 S HN 0.650 nan 8.310 nan 0.000 0.488 180 M N 1.712 121.472 119.600 0.268 0.000 2.501 180 M HA 0.609 5.089 4.480 0.000 0.000 0.293 180 M C -1.417 174.913 176.300 0.051 0.000 1.192 180 M CA -0.323 54.959 55.300 -0.031 0.000 0.886 180 M CB 2.117 34.619 32.600 -0.163 0.000 1.710 180 M HN 0.597 nan 8.290 nan 0.000 0.457 181 S N 1.480 117.136 115.700 -0.073 0.000 2.500 181 S HA 0.741 5.211 4.470 0.000 0.000 0.301 181 S C -1.536 173.013 174.600 -0.085 0.000 1.092 181 S CA -0.473 57.762 58.200 0.058 0.000 1.030 181 S CB 1.727 65.036 63.200 0.182 0.000 1.031 181 S HN 0.700 nan 8.310 nan 0.000 0.483 182 S N 2.890 118.588 115.700 -0.002 0.000 2.614 182 S HA 0.676 5.147 4.470 0.000 0.000 0.288 182 S C -1.269 173.476 174.600 0.242 0.000 1.137 182 S CA -0.372 57.902 58.200 0.124 0.000 0.992 182 S CB 1.357 64.664 63.200 0.178 0.000 1.026 182 S HN 0.660 nan 8.310 nan 0.000 0.486 183 T N 5.620 120.238 114.554 0.107 0.000 2.841 183 T HA 0.421 4.771 4.350 0.000 0.000 0.285 183 T C -1.175 173.338 174.700 -0.312 0.000 0.991 183 T CA -0.545 61.505 62.100 -0.083 0.000 0.966 183 T CB 1.214 70.024 68.868 -0.096 0.000 0.962 183 T HN 0.611 nan 8.240 nan 0.000 0.438 184 L N 5.381 126.162 121.223 -0.736 0.000 2.262 184 L HA 0.602 4.942 4.340 0.000 0.000 0.288 184 L C -0.007 176.568 176.870 -0.492 0.000 1.035 184 L CA -0.235 54.095 54.840 -0.851 0.000 0.820 184 L CB 0.497 41.567 42.059 -1.647 0.000 1.204 184 L HN 0.831 nan 8.230 nan 0.000 0.424 185 T N 4.605 118.975 114.554 -0.305 0.000 2.823 185 T HA 0.743 5.093 4.350 0.000 0.000 0.279 185 T C -0.208 174.399 174.700 -0.155 0.000 0.998 185 T CA -0.553 61.415 62.100 -0.220 0.000 0.994 185 T CB 1.549 70.320 68.868 -0.162 0.000 0.960 185 T HN 0.540 nan 8.240 nan 0.000 0.448 186 L N 1.967 123.113 121.223 -0.129 0.000 2.183 186 L HA 0.736 5.076 4.340 0.000 0.000 0.253 186 L C 0.749 177.600 176.870 -0.033 0.000 1.048 186 L CA -1.550 53.259 54.840 -0.052 0.000 0.890 186 L CB 1.478 43.543 42.059 0.009 0.000 1.476 186 L HN 0.832 nan 8.230 nan 0.000 0.455 187 T N -3.305 111.258 114.554 0.014 0.000 2.904 187 T HA 0.180 4.530 4.350 0.000 0.000 0.290 187 T C 0.818 175.557 174.700 0.065 0.000 1.018 187 T CA -0.518 61.596 62.100 0.024 0.000 1.075 187 T CB 1.478 70.367 68.868 0.034 0.000 0.986 187 T HN 0.716 nan 8.240 nan 0.000 0.523 188 K N 0.855 121.284 120.400 0.048 0.000 2.032 188 K HA -0.266 4.054 4.320 0.000 0.000 0.218 188 K C 1.571 178.258 176.600 0.146 0.000 1.054 188 K CA 2.383 58.732 56.287 0.104 0.000 0.941 188 K CB -0.399 32.139 32.500 0.063 0.000 0.720 188 K HN 0.695 nan 8.250 nan 0.000 0.449 189 D N 0.173 120.629 120.400 0.092 0.000 2.144 189 D HA -0.166 4.474 4.640 0.000 0.000 0.199 189 D C 1.878 178.240 176.300 0.103 0.000 0.984 189 D CA 1.015 55.064 54.000 0.081 0.000 0.834 189 D CB 0.002 40.832 40.800 0.050 0.000 0.955 189 D HN 0.444 nan 8.370 nan 0.000 0.465 190 E N -0.490 119.787 120.200 0.128 0.000 2.028 190 E HA -0.197 4.153 4.350 0.000 0.000 0.191 190 E C 2.123 178.885 176.600 0.271 0.000 0.988 190 E CA 0.459 56.961 56.400 0.171 0.000 0.799 190 E CB -0.148 29.640 29.700 0.146 0.000 0.755 190 E HN 0.229 nan 8.360 nan 0.000 0.447 191 Y N 2.063 122.445 120.300 0.136 0.000 2.102 191 Y HA -0.240 4.310 4.550 0.000 0.000 0.280 191 Y C 1.676 177.714 175.900 0.230 0.000 1.178 191 Y CA 2.283 60.493 58.100 0.183 0.000 1.146 191 Y CB -0.138 38.348 38.460 0.043 0.000 0.968 191 Y HN 0.108 nan 8.280 nan 0.000 0.504 192 E N -0.333 119.924 120.200 0.095 0.000 2.472 192 E HA -0.129 4.222 4.350 0.000 0.000 0.200 192 E C 1.856 178.419 176.600 -0.062 0.000 1.046 192 E CA 0.385 56.764 56.400 -0.035 0.000 0.871 192 E CB -0.130 29.598 29.700 0.048 0.000 0.806 192 E HN 0.524 nan 8.360 nan 0.000 0.533 193 R N 0.195 120.673 120.500 -0.037 0.000 2.310 193 R HA 0.095 4.435 4.340 0.000 0.000 0.202 193 R C 0.427 176.432 176.300 -0.491 0.000 0.933 193 R CA 0.432 56.405 56.100 -0.210 0.000 1.054 193 R CB 0.321 30.505 30.300 -0.193 0.000 0.985 193 R HN 0.216 nan 8.270 nan 0.000 0.489 194 H N -2.087 116.933 119.070 -0.083 0.000 2.977 194 H HA 0.153 4.710 4.556 0.000 0.000 0.350 194 H C -0.070 175.108 175.328 -0.250 0.000 1.238 194 H CA -0.675 55.273 56.048 -0.166 0.000 1.124 194 H CB 1.799 31.436 29.762 -0.208 0.000 1.866 194 H HN -0.086 nan 8.280 nan 0.000 0.550 195 N N -0.083 118.500 118.700 -0.195 0.000 2.557 195 N HA -0.058 4.682 4.740 0.000 0.000 0.217 195 N C -0.052 175.258 175.510 -0.333 0.000 1.062 195 N CA 0.254 53.188 53.050 -0.193 0.000 0.863 195 N CB 0.924 39.345 38.487 -0.110 0.000 1.390 195 N HN 0.306 nan 8.380 nan 0.000 0.445 196 S N -0.032 115.376 115.700 -0.485 0.000 2.480 196 S HA 0.416 4.887 4.470 0.000 0.000 0.286 196 S C -1.586 172.505 174.600 -0.848 0.000 1.180 196 S CA -0.459 57.448 58.200 -0.488 0.000 1.075 196 S CB 0.253 63.283 63.200 -0.283 0.000 0.996 196 S HN 0.215 nan 8.310 nan 0.000 0.487 197 Y N 2.286 122.307 120.300 -0.464 0.000 2.326 197 Y HA 0.412 4.962 4.550 0.000 0.000 0.329 197 Y C 0.411 176.158 175.900 -0.255 0.000 0.973 197 Y CA -0.673 57.180 58.100 -0.412 0.000 1.162 197 Y CB 2.216 40.272 38.460 -0.673 0.000 1.147 197 Y HN 0.498 nan 8.280 nan 0.000 0.456 198 T N 2.535 117.131 114.554 0.070 0.000 2.841 198 T HA 0.314 4.664 4.350 0.000 0.000 0.283 198 T C -1.192 173.455 174.700 -0.089 0.000 1.000 198 T CA -0.535 61.560 62.100 -0.008 0.000 0.977 198 T CB 1.282 70.117 68.868 -0.055 0.000 0.979 198 T HN 0.729 nan 8.240 nan 0.000 0.446 199 c N 3.804 122.238 118.600 -0.277 0.000 2.264 199 c HA 0.597 5.167 4.570 0.000 0.000 0.324 199 c C 0.042 173.894 174.090 -0.395 0.000 1.267 199 c CA -0.445 55.488 56.329 -0.660 0.000 1.618 199 c CB -0.926 41.210 42.510 -0.623 0.000 2.278 199 c HN 0.977 nan 8.230 nan 0.000 0.499 200 E N 4.062 124.026 120.200 -0.394 0.000 2.185 200 E HA 0.664 5.014 4.350 0.000 0.000 0.261 200 E C -0.870 175.605 176.600 -0.208 0.000 0.879 200 E CA -0.223 56.040 56.400 -0.228 0.000 0.756 200 E CB 1.545 31.152 29.700 -0.155 0.000 1.152 200 E HN 0.893 nan 8.360 nan 0.000 0.416 201 A N 3.335 126.057 122.820 -0.163 0.000 2.365 201 A HA 0.627 4.947 4.320 0.000 0.000 0.318 201 A C -0.595 176.939 177.584 -0.083 0.000 1.091 201 A CA -0.609 51.344 52.037 -0.141 0.000 0.763 201 A CB 1.901 20.793 19.000 -0.180 0.000 1.248 201 A HN 0.521 nan 8.150 nan 0.000 0.442 202 T N 1.700 116.220 114.554 -0.056 0.000 2.794 202 T HA 0.623 4.973 4.350 0.000 0.000 0.280 202 T C -0.696 174.018 174.700 0.024 0.000 0.987 202 T CA 0.076 62.163 62.100 -0.021 0.000 0.993 202 T CB 0.677 69.533 68.868 -0.021 0.000 0.939 202 T HN 0.823 nan 8.240 nan 0.000 0.449 203 H N 0.951 119.964 119.070 -0.095 0.000 3.008 203 H HA 0.402 4.958 4.556 0.000 0.000 0.354 203 H C 0.791 176.091 175.328 -0.046 0.000 1.252 203 H CA -0.977 55.013 56.048 -0.097 0.000 1.117 203 H CB 1.434 31.101 29.762 -0.159 0.000 1.857 203 H HN 0.484 nan 8.280 nan 0.000 0.547 204 K N -0.263 119.705 120.400 -0.721 0.000 2.439 204 K HA -0.048 4.272 4.320 0.000 0.000 0.197 204 K C 0.705 177.182 176.600 -0.206 0.000 1.041 204 K CA 1.658 57.720 56.287 -0.375 0.000 0.970 204 K CB -0.031 32.297 32.500 -0.287 0.000 0.773 204 K HN 0.539 nan 8.250 nan 0.000 0.479 205 T N -2.369 112.104 114.554 -0.135 0.000 3.148 205 T HA 0.053 4.403 4.350 0.000 0.000 0.253 205 T C 0.492 175.227 174.700 0.059 0.000 1.134 205 T CA -0.182 61.953 62.100 0.059 0.000 1.051 205 T CB 0.109 69.114 68.868 0.229 0.000 0.959 205 T HN 0.152 nan 8.240 nan 0.000 0.525 206 S N 0.642 116.360 115.700 0.030 0.000 2.541 206 S HA 0.475 4.945 4.470 0.000 0.000 0.280 206 S C 0.943 175.543 174.600 0.000 0.000 1.112 206 S CA -0.210 58.004 58.200 0.023 0.000 0.925 206 S CB 1.824 65.042 63.200 0.030 0.000 1.067 206 S HN 0.365 nan 8.310 nan 0.000 0.479 207 T N 0.369 114.923 114.554 -0.001 0.000 3.100 207 T HA 0.293 4.643 4.350 0.000 0.000 0.253 207 T C 0.609 175.304 174.700 -0.009 0.000 1.118 207 T CA 0.075 62.170 62.100 -0.008 0.000 1.058 207 T CB -0.002 68.863 68.868 -0.005 0.000 0.953 207 T HN 0.286 nan 8.240 nan 0.000 0.515 208 S N 2.123 117.819 115.700 -0.006 0.000 2.532 208 S HA 0.585 5.056 4.470 0.000 0.000 0.301 208 S C -2.788 171.803 174.600 -0.016 0.000 1.083 208 S CA -1.437 56.757 58.200 -0.011 0.000 1.025 208 S CB 1.450 64.644 63.200 -0.009 0.000 1.056 208 S HN 0.082 nan 8.310 nan 0.000 0.494 209 P HA 0.058 nan 4.420 nan 0.000 0.256 209 P C -0.782 176.495 177.300 -0.039 0.000 1.173 209 P CA 0.410 63.489 63.100 -0.035 0.000 0.768 209 P CB -0.162 31.514 31.700 -0.039 0.000 0.758 210 I N 3.899 124.441 120.570 -0.048 0.000 2.421 210 I HA 0.075 4.245 4.170 0.000 0.000 0.291 210 I C 0.223 176.294 176.117 -0.077 0.000 1.089 210 I CA -0.178 61.090 61.300 -0.053 0.000 1.354 210 I CB 0.355 38.321 38.000 -0.057 0.000 1.413 210 I HN 0.012 nan 8.210 nan 0.000 0.513 211 V N 7.661 127.539 119.914 -0.061 0.000 2.384 211 V HA 0.418 4.538 4.120 0.000 0.000 0.287 211 V C 0.062 176.122 176.094 -0.057 0.000 1.020 211 V CA -0.741 61.517 62.300 -0.070 0.000 0.850 211 V CB 1.720 33.513 31.823 -0.051 0.000 0.987 211 V HN 0.569 nan 8.190 nan 0.000 0.436 212 K N 3.270 123.628 120.400 -0.070 0.000 2.378 212 K HA 0.807 5.127 4.320 0.000 0.000 0.252 212 K C -0.601 175.999 176.600 0.001 0.000 0.931 212 K CA -0.334 55.935 56.287 -0.031 0.000 0.794 212 K CB 2.397 34.875 32.500 -0.036 0.000 1.181 212 K HN 0.887 nan 8.250 nan 0.000 0.425 213 S N 1.020 116.752 115.700 0.053 0.000 2.656 213 S HA 0.835 5.306 4.470 0.000 0.000 0.273 213 S C -0.953 173.773 174.600 0.209 0.000 1.168 213 S CA -0.968 57.279 58.200 0.079 0.000 0.817 213 S CB 1.389 64.576 63.200 -0.021 0.000 1.146 213 S HN 0.543 nan 8.310 nan 0.000 0.475 214 F N -1.197 118.810 119.950 0.095 0.000 2.713 214 F HA 0.775 5.302 4.527 0.000 0.000 0.311 214 F C -1.844 174.033 175.800 0.129 0.000 1.141 214 F CA -1.103 56.953 58.000 0.093 0.000 0.939 214 F CB 0.725 39.783 39.000 0.097 0.000 1.325 214 F HN 0.596 nan 8.300 nan 0.000 0.453 215 N N 0.572 119.456 118.700 0.307 0.000 2.362 215 N HA 0.401 5.141 4.740 0.000 0.000 0.298 215 N C 0.156 175.910 175.510 0.407 0.000 1.048 215 N CA -1.062 52.110 53.050 0.203 0.000 0.858 215 N CB 2.189 40.732 38.487 0.092 0.000 1.218 215 N HN 0.761 nan 8.380 nan 0.000 0.488 216 R N 1.160 121.869 120.500 0.349 0.000 2.417 216 R HA -0.087 4.253 4.340 0.000 0.000 0.220 216 R C -0.228 176.177 176.300 0.175 0.000 1.128 216 R CA 0.783 57.066 56.100 0.304 0.000 1.048 216 R CB -0.302 30.056 30.300 0.097 0.000 0.835 216 R HN 0.547 nan 8.270 nan 0.000 0.483 217 N N 0.000 118.784 118.700 0.139 0.000 1.763 217 N HA 0.000 4.740 4.740 0.000 0.000 0.220 217 N CA 0.000 53.107 53.050 0.094 0.000 0.885 217 N CB 0.000 38.527 38.487 0.067 0.000 1.341 217 N HN 0.000 nan 8.380 nan 0.000 0.667