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 1qfu_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLS LPVSLGDQAS IScRSSQTLV TYLHWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYFcSQ NTHVPYTFGG DATA SEQUENCE GTKLEKRADA APTVSIFPPS KIQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR N 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 0.000 176.288 176.300 -0.021 0.000 2.045 1 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 1 D CB 0.000 40.794 40.800 -0.009 0.000 0.688 2 V N 0.747 120.659 119.914 -0.003 0.000 2.567 2 V HA 0.547 4.667 4.120 -0.000 0.000 0.289 2 V C 0.019 176.133 176.094 0.033 0.000 1.049 2 V CA -0.619 61.687 62.300 0.009 0.000 0.969 2 V CB 1.705 33.556 31.823 0.047 0.000 0.995 2 V HN 0.399 nan 8.190 nan 0.000 0.471 3 V N 5.622 125.557 119.914 0.035 0.000 2.370 3 V HA 0.397 4.517 4.120 -0.000 0.000 0.283 3 V C 0.016 176.147 176.094 0.061 0.000 1.023 3 V CA -0.632 61.697 62.300 0.049 0.000 0.857 3 V CB 1.525 33.373 31.823 0.041 0.000 0.985 3 V HN 0.713 nan 8.190 nan 0.000 0.443 4 M N 3.715 123.358 119.600 0.071 0.000 2.077 4 M HA 0.320 4.800 4.480 -0.000 0.000 0.348 4 M C 0.148 176.505 176.300 0.095 0.000 1.252 4 M CA 0.082 55.427 55.300 0.074 0.000 1.096 4 M CB 0.464 33.097 32.600 0.055 0.000 1.568 4 M HN 0.484 nan 8.290 nan 0.000 0.456 5 T N 4.494 119.104 114.554 0.093 0.000 2.801 5 T HA 0.372 4.722 4.350 -0.000 0.000 0.306 5 T C 0.180 174.951 174.700 0.118 0.000 1.020 5 T CA -0.369 61.789 62.100 0.097 0.000 0.948 5 T CB 0.715 69.628 68.868 0.075 0.000 0.962 5 T HN 0.519 nan 8.240 nan 0.000 0.465 6 Q N 1.973 121.857 119.800 0.139 0.000 2.214 6 Q HA 0.678 5.018 4.340 -0.000 0.000 0.251 6 Q C -0.399 175.682 176.000 0.134 0.000 0.936 6 Q CA -0.688 55.217 55.803 0.170 0.000 0.894 6 Q CB 1.496 30.362 28.738 0.213 0.000 1.252 6 Q HN 0.729 nan 8.270 nan 0.000 0.448 7 T N -0.817 113.818 114.554 0.135 0.000 3.291 7 T HA 0.377 4.727 4.350 -0.000 0.000 0.344 7 T C -2.726 172.026 174.700 0.086 0.000 1.293 7 T CA -1.315 60.841 62.100 0.094 0.000 1.108 7 T CB 1.406 70.319 68.868 0.074 0.000 1.231 7 T HN 0.352 nan 8.240 nan 0.000 0.474 8 P HA 0.156 nan 4.420 nan 0.000 0.280 8 P C 0.167 177.504 177.300 0.060 0.000 1.278 8 P CA -0.556 62.573 63.100 0.048 0.000 0.787 8 P CB 0.980 32.697 31.700 0.029 0.000 1.163 9 L N -0.972 120.280 121.223 0.048 0.000 2.467 9 L HA 0.146 4.486 4.340 -0.000 0.000 0.213 9 L C 0.817 177.711 176.870 0.041 0.000 1.053 9 L CA 1.256 56.126 54.840 0.049 0.000 0.847 9 L CB -0.397 41.686 42.059 0.041 0.000 1.075 9 L HN 0.526 nan 8.230 nan 0.000 0.479 10 S N 0.181 115.901 115.700 0.034 0.000 2.536 10 S HA 0.596 5.066 4.470 -0.000 0.000 0.287 10 S C -1.084 173.533 174.600 0.030 0.000 1.101 10 S CA -0.611 57.610 58.200 0.034 0.000 0.950 10 S CB 2.566 65.782 63.200 0.027 0.000 1.056 10 S HN 0.033 nan 8.310 nan 0.000 0.481 11 L N 2.575 123.816 121.223 0.031 0.000 2.457 11 L HA 0.593 4.933 4.340 -0.000 0.000 0.266 11 L C -3.262 173.623 176.870 0.026 0.000 0.979 11 L CA -1.906 52.943 54.840 0.015 0.000 0.857 11 L CB 1.757 43.808 42.059 -0.014 0.000 1.213 11 L HN 0.477 nan 8.230 nan 0.000 0.418 12 P HA 0.366 nan 4.420 nan 0.000 0.291 12 P C -0.717 176.601 177.300 0.029 0.000 1.340 12 P CA -0.170 62.963 63.100 0.055 0.000 0.799 12 P CB 1.473 33.217 31.700 0.072 0.000 0.917 13 V N 0.939 120.864 119.914 0.019 0.000 3.113 13 V HA 0.739 4.859 4.120 -0.000 0.000 0.316 13 V C -0.109 175.980 176.094 -0.009 0.000 1.125 13 V CA -0.909 61.386 62.300 -0.010 0.000 1.026 13 V CB 2.093 33.892 31.823 -0.040 0.000 1.080 13 V HN 0.247 nan 8.190 nan 0.000 0.444 14 S N 1.219 116.903 115.700 -0.027 0.000 2.532 14 S HA 0.715 5.185 4.470 -0.000 0.000 0.301 14 S C -0.568 174.001 174.600 -0.051 0.000 1.083 14 S CA -0.562 57.614 58.200 -0.040 0.000 1.025 14 S CB 1.417 64.593 63.200 -0.039 0.000 1.056 14 S HN 0.624 nan 8.310 nan 0.000 0.494 15 L N 2.808 123.996 121.223 -0.059 0.000 2.640 15 L HA 0.223 4.563 4.340 -0.000 0.000 0.280 15 L C 1.557 178.394 176.870 -0.056 0.000 1.229 15 L CA 1.946 56.752 54.840 -0.057 0.000 0.919 15 L CB -0.796 41.228 42.059 -0.058 0.000 1.168 15 L HN 1.110 nan 8.230 nan 0.000 0.496 16 G N 1.554 110.318 108.800 -0.061 0.000 2.308 16 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.221 16 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.221 16 G C 0.397 175.257 174.900 -0.068 0.000 1.032 16 G CA 0.049 45.113 45.100 -0.061 0.000 0.623 16 G HN 0.576 nan 8.290 nan 0.000 0.506 17 D N 0.528 120.889 120.400 -0.066 0.000 2.349 17 D HA 0.450 5.090 4.640 -0.000 0.000 0.239 17 D C 0.754 176.999 176.300 -0.092 0.000 1.315 17 D CA 0.463 54.422 54.000 -0.069 0.000 0.937 17 D CB 0.259 41.025 40.800 -0.057 0.000 1.133 17 D HN 0.466 nan 8.370 nan 0.000 0.489 18 Q N 0.035 119.780 119.800 -0.091 0.000 2.413 18 Q HA 0.556 4.896 4.340 -0.000 0.000 0.258 18 Q C -1.301 174.627 176.000 -0.120 0.000 1.037 18 Q CA -0.821 54.913 55.803 -0.115 0.000 0.764 18 Q CB 0.999 29.678 28.738 -0.098 0.000 1.217 18 Q HN 0.471 nan 8.270 nan 0.000 0.490 19 A N 2.643 125.369 122.820 -0.157 0.000 2.313 19 A HA 0.586 4.906 4.320 -0.000 0.000 0.261 19 A C -0.286 177.190 177.584 -0.179 0.000 1.090 19 A CA -0.238 51.700 52.037 -0.164 0.000 0.807 19 A CB 1.222 20.096 19.000 -0.210 0.000 1.055 19 A HN 0.595 nan 8.150 nan 0.000 0.492 20 S N 0.262 115.864 115.700 -0.163 0.000 2.461 20 S HA 0.469 4.939 4.470 -0.000 0.000 0.245 20 S C -1.219 173.306 174.600 -0.124 0.000 1.039 20 S CA -0.516 57.594 58.200 -0.151 0.000 1.077 20 S CB -0.384 62.758 63.200 -0.097 0.000 1.171 20 S HN 0.509 nan 8.310 nan 0.000 0.433 21 I N 3.337 123.799 120.570 -0.180 0.000 2.428 21 I HA 0.579 4.749 4.170 -0.000 0.000 0.296 21 I C 0.486 176.641 176.117 0.063 0.000 0.985 21 I CA -0.092 61.166 61.300 -0.070 0.000 1.260 21 I CB 1.928 39.862 38.000 -0.110 0.000 1.389 21 I HN 0.534 nan 8.210 nan 0.000 0.484 22 S N 5.055 120.873 115.700 0.197 0.000 2.503 22 S HA 0.718 5.188 4.470 -0.000 0.000 0.301 22 S C -1.012 173.806 174.600 0.364 0.000 1.087 22 S CA -0.526 57.840 58.200 0.277 0.000 1.042 22 S CB 1.383 64.671 63.200 0.147 0.000 1.043 22 S HN 0.815 nan 8.310 nan 0.000 0.489 23 c N 4.293 123.128 118.600 0.392 0.000 2.563 23 c HA 0.821 5.391 4.570 -0.000 0.000 0.314 23 c C -0.959 173.253 174.090 0.204 0.000 1.199 23 c CA -0.481 56.007 56.329 0.265 0.000 1.564 23 c CB 0.755 43.338 42.510 0.121 0.000 2.173 23 c HN 1.075 nan 8.230 nan 0.000 0.485 24 R N 3.093 123.679 120.500 0.144 0.000 2.533 24 R HA 0.533 4.873 4.340 -0.000 0.000 0.288 24 R C -0.859 175.504 176.300 0.105 0.000 1.039 24 R CA -0.142 56.016 56.100 0.097 0.000 0.909 24 R CB 2.235 32.568 30.300 0.056 0.000 1.195 24 R HN 0.876 nan 8.270 nan 0.000 0.438 25 S N 0.107 115.881 115.700 0.124 0.000 2.525 25 S HA 0.139 4.609 4.470 -0.000 0.000 0.290 25 S C 1.080 175.721 174.600 0.070 0.000 1.152 25 S CA -0.751 57.519 58.200 0.116 0.000 1.072 25 S CB 1.832 65.144 63.200 0.186 0.000 1.027 25 S HN 0.665 nan 8.310 nan 0.000 0.500 26 S N 0.677 116.406 115.700 0.048 0.000 2.500 26 S HA -0.053 4.417 4.470 -0.000 0.000 0.239 26 S C 0.497 175.101 174.600 0.007 0.000 0.989 26 S CA 0.502 58.714 58.200 0.020 0.000 0.951 26 S CB -0.964 62.241 63.200 0.007 0.000 0.759 26 S HN 0.986 nan 8.310 nan 0.000 0.523 27 Q N -0.313 119.501 119.800 0.023 0.000 2.479 27 Q HA 0.387 4.727 4.340 -0.000 0.000 0.276 27 Q C -1.125 174.932 176.000 0.095 0.000 0.989 27 Q CA -0.985 54.827 55.803 0.015 0.000 0.864 27 Q CB 0.296 28.994 28.738 -0.067 0.000 1.444 27 Q HN 0.174 nan 8.270 nan 0.000 0.388 28 T N -0.117 114.502 114.554 0.107 0.000 2.897 28 T HA 0.016 4.366 4.350 -0.000 0.000 0.304 28 T C 0.729 175.595 174.700 0.277 0.000 1.051 28 T CA 0.130 62.330 62.100 0.167 0.000 1.132 28 T CB 0.126 69.068 68.868 0.123 0.000 1.066 28 T HN 0.593 nan 8.240 nan 0.000 0.518 29 L N 1.746 123.117 121.223 0.246 0.000 2.872 29 L HA 0.234 4.574 4.340 -0.000 0.000 0.245 29 L C 0.128 177.007 176.870 0.014 0.000 1.211 29 L CA -0.508 54.414 54.840 0.137 0.000 1.013 29 L CB 0.320 42.407 42.059 0.046 0.000 1.326 29 L HN 0.525 nan 8.230 nan 0.000 0.525 30 V N 0.546 120.495 119.914 0.058 0.000 2.427 30 V HA 0.140 4.260 4.120 -0.000 0.000 0.268 30 V C 0.345 176.425 176.094 -0.023 0.000 1.046 30 V CA 0.402 62.697 62.300 -0.008 0.000 0.970 30 V CB 0.857 32.695 31.823 0.026 0.000 1.001 30 V HN 0.238 nan 8.190 nan 0.000 0.476 31 T N 5.796 120.047 114.554 -0.506 0.000 2.930 31 T HA 0.358 4.708 4.350 -0.000 0.000 0.313 31 T C -0.542 173.821 174.700 -0.563 0.000 1.019 31 T CA -0.210 61.640 62.100 -0.416 0.000 1.004 31 T CB 0.339 69.095 68.868 -0.187 0.000 0.987 31 T HN 0.414 nan 8.240 nan 0.000 0.456 32 Y N 3.316 123.456 120.300 -0.267 0.000 2.830 32 Y HA 0.337 4.886 4.550 -0.000 0.000 0.371 32 Y C 0.366 175.843 175.900 -0.706 0.000 1.246 32 Y CA -1.040 56.810 58.100 -0.416 0.000 1.890 32 Y CB -0.038 38.264 38.460 -0.263 0.000 1.995 32 Y HN 0.382 nan 8.280 nan 0.000 0.430 33 L N 2.544 123.352 121.223 -0.692 0.000 2.307 33 L HA 0.509 4.849 4.340 -0.000 0.000 0.284 33 L C -0.937 175.486 176.870 -0.744 0.000 1.023 33 L CA -0.340 54.029 54.840 -0.785 0.000 0.810 33 L CB 0.989 42.400 42.059 -1.080 0.000 1.231 33 L HN 0.490 nan 8.230 nan 0.000 0.423 34 H N 2.721 121.569 119.070 -0.370 0.000 2.865 34 H HA 0.415 4.971 4.556 -0.000 0.000 0.372 34 H C -1.632 173.447 175.328 -0.414 0.000 1.173 34 H CA -0.456 55.413 56.048 -0.298 0.000 1.147 34 H CB 1.793 31.420 29.762 -0.225 0.000 1.805 34 H HN 0.577 nan 8.280 nan 0.000 0.553 35 W N 1.718 122.980 121.300 -0.064 0.000 2.538 35 W HA 0.406 5.066 4.660 -0.000 0.000 0.322 35 W C -1.273 175.139 176.519 -0.179 0.000 1.028 35 W CA -0.549 56.801 57.345 0.009 0.000 1.228 35 W CB 0.968 30.471 29.460 0.072 0.000 1.356 35 W HN 0.443 nan 8.180 nan 0.000 0.452 36 Y N 3.164 123.709 120.300 0.408 0.000 2.487 36 Y HA 0.621 5.171 4.550 -0.000 0.000 0.337 36 Y C -0.362 175.674 175.900 0.227 0.000 1.076 36 Y CA -1.328 56.939 58.100 0.279 0.000 1.115 36 Y CB 1.685 40.334 38.460 0.315 0.000 1.235 36 Y HN 0.149 nan 8.280 nan 0.000 0.468 37 L N 3.288 124.608 121.223 0.161 0.000 2.343 37 L HA 0.469 4.809 4.340 -0.000 0.000 0.278 37 L C -1.016 175.840 176.870 -0.023 0.000 0.996 37 L CA -0.679 54.056 54.840 -0.175 0.000 0.831 37 L CB 1.622 43.426 42.059 -0.425 0.000 1.232 37 L HN 0.715 nan 8.230 nan 0.000 0.413 38 Q N 3.826 123.630 119.800 0.006 0.000 2.372 38 Q HA 0.384 4.723 4.340 -0.000 0.000 0.259 38 Q C -0.878 175.121 176.000 -0.002 0.000 0.993 38 Q CA -0.715 55.138 55.803 0.082 0.000 0.854 38 Q CB 1.077 29.978 28.738 0.272 0.000 1.231 38 Q HN 0.598 nan 8.270 nan 0.000 0.462 39 K N 4.757 125.155 120.400 -0.003 0.000 2.270 39 K HA 0.297 4.617 4.320 -0.000 0.000 0.276 39 K C -2.334 174.279 176.600 0.022 0.000 1.023 39 K CA -1.643 54.644 56.287 -0.001 0.000 0.955 39 K CB 0.737 33.240 32.500 0.005 0.000 0.975 39 K HN 0.441 nan 8.250 nan 0.000 0.471 40 P HA -0.016 nan 4.420 nan 0.000 0.265 40 P C 0.122 177.440 177.300 0.030 0.000 1.187 40 P CA 0.502 63.624 63.100 0.036 0.000 0.766 40 P CB 0.536 32.261 31.700 0.040 0.000 0.820 41 G N 1.212 110.030 108.800 0.030 0.000 2.198 41 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 41 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 41 G C -0.025 174.886 174.900 0.017 0.000 1.025 41 G CA 0.083 45.196 45.100 0.022 0.000 0.769 41 G HN 0.671 nan 8.290 nan 0.000 0.507 42 Q N -1.180 118.632 119.800 0.020 0.000 2.857 42 Q HA 0.671 5.011 4.340 -0.000 0.000 0.319 42 Q C -0.093 175.916 176.000 0.016 0.000 0.963 42 Q CA -0.308 55.505 55.803 0.016 0.000 0.770 42 Q CB 1.748 30.497 28.738 0.019 0.000 1.492 42 Q HN 0.608 nan 8.270 nan 0.000 0.493 43 S N -0.226 115.481 115.700 0.010 0.000 2.651 43 S HA 0.650 5.120 4.470 -0.000 0.000 0.291 43 S C -2.577 172.036 174.600 0.023 0.000 1.141 43 S CA -1.310 56.889 58.200 -0.002 0.000 1.027 43 S CB 1.194 64.385 63.200 -0.016 0.000 1.043 43 S HN 0.226 nan 8.310 nan 0.000 0.530 44 P HA 0.233 nan 4.420 nan 0.000 0.270 44 P C -0.847 176.531 177.300 0.129 0.000 1.227 44 P CA -0.218 62.943 63.100 0.101 0.000 0.788 44 P CB 0.307 32.033 31.700 0.044 0.000 0.926 45 K N 0.977 121.493 120.400 0.192 0.000 2.482 45 K HA 0.374 4.694 4.320 -0.000 0.000 0.251 45 K C -0.768 175.893 176.600 0.102 0.000 0.936 45 K CA -0.888 55.474 56.287 0.125 0.000 0.791 45 K CB 1.844 34.381 32.500 0.062 0.000 1.213 45 K HN 0.364 nan 8.250 nan 0.000 0.428 46 L N 3.863 125.044 121.223 -0.069 0.000 2.490 46 L HA 0.005 4.345 4.340 -0.000 0.000 0.274 46 L C 0.328 177.093 176.870 -0.174 0.000 1.201 46 L CA 0.288 54.874 54.840 -0.422 0.000 0.869 46 L CB 0.618 42.130 42.059 -0.911 0.000 1.123 46 L HN 0.715 nan 8.230 nan 0.000 0.484 47 L N 5.518 126.638 121.223 -0.171 0.000 2.641 47 L HA 0.437 4.777 4.340 -0.000 0.000 0.207 47 L C -0.091 176.792 176.870 0.021 0.000 1.049 47 L CA 0.540 55.334 54.840 -0.078 0.000 0.866 47 L CB 0.658 42.638 42.059 -0.131 0.000 1.264 47 L HN 0.449 nan 8.230 nan 0.000 0.483 48 I N 0.163 120.770 120.570 0.062 0.000 2.548 48 I HA 0.244 4.414 4.170 -0.000 0.000 0.287 48 I C -1.493 174.723 176.117 0.166 0.000 1.103 48 I CA -0.887 60.485 61.300 0.120 0.000 1.049 48 I CB 1.964 40.072 38.000 0.182 0.000 1.232 48 I HN 0.075 nan 8.210 nan 0.000 0.429 49 Y N 4.595 124.977 120.300 0.136 0.000 2.528 49 Y HA 0.559 5.109 4.550 -0.000 0.000 0.335 49 Y C 0.104 176.154 175.900 0.250 0.000 1.093 49 Y CA -1.593 56.663 58.100 0.260 0.000 1.134 49 Y CB 0.912 39.409 38.460 0.062 0.000 1.253 49 Y HN 0.422 nan 8.280 nan 0.000 0.478 50 K N 2.675 123.331 120.400 0.426 0.000 3.689 50 K HA -0.238 4.082 4.320 -0.000 0.000 0.276 50 K C 0.492 177.049 176.600 -0.072 0.000 0.932 50 K CA 0.839 57.174 56.287 0.079 0.000 0.758 50 K CB -1.509 31.107 32.500 0.194 0.000 1.500 50 K HN 0.930 nan 8.250 nan 0.000 0.448 51 V N -2.068 117.783 119.914 -0.104 0.000 0.532 51 V HA -0.465 3.655 4.120 -0.000 0.000 0.092 51 V C 1.122 177.266 176.094 0.083 0.000 2.164 51 V CA 2.762 65.046 62.300 -0.026 0.000 3.538 51 V CB -1.215 30.597 31.823 -0.019 0.000 0.829 51 V HN 0.911 nan 8.190 nan 0.000 0.866 52 S N -0.923 114.772 115.700 -0.008 0.000 2.941 52 S HA 0.355 4.825 4.470 -0.000 0.000 0.251 52 S C -0.165 174.367 174.600 -0.113 0.000 1.029 52 S CA -0.307 57.884 58.200 -0.014 0.000 1.062 52 S CB 0.062 63.268 63.200 0.010 0.000 0.977 52 S HN 0.717 nan 8.310 nan 0.000 0.552 53 N N 1.989 120.518 118.700 -0.284 0.000 2.372 53 N HA 0.321 5.061 4.740 -0.000 0.000 0.291 53 N C -0.847 174.452 175.510 -0.351 0.000 1.024 53 N CA -0.526 52.251 53.050 -0.456 0.000 0.873 53 N CB 1.496 39.375 38.487 -1.013 0.000 1.206 53 N HN 0.227 nan 8.380 nan 0.000 0.486 54 R N 1.425 121.853 120.500 -0.120 0.000 2.316 54 R HA 0.152 4.492 4.340 -0.000 0.000 0.314 54 R C 0.100 176.501 176.300 0.168 0.000 1.069 54 R CA -0.320 55.795 56.100 0.025 0.000 0.959 54 R CB 0.408 30.731 30.300 0.037 0.000 0.987 54 R HN 0.441 nan 8.270 nan 0.000 0.446 55 F N 1.827 121.846 119.950 0.115 0.000 2.480 55 F HA 0.004 4.531 4.527 -0.000 0.000 0.319 55 F C 0.606 176.460 175.800 0.089 0.000 1.230 55 F CA -0.327 57.791 58.000 0.197 0.000 1.285 55 F CB 0.655 39.722 39.000 0.111 0.000 1.208 55 F HN 0.526 nan 8.300 nan 0.000 0.579 56 S N 1.617 116.653 115.700 -1.106 0.000 2.546 56 S HA 0.405 4.875 4.470 -0.000 0.000 0.290 56 S C 0.827 175.264 174.600 -0.272 0.000 1.290 56 S CA -0.086 57.733 58.200 -0.635 0.000 1.069 56 S CB 0.272 63.024 63.200 -0.746 0.000 0.846 56 S HN 1.770 nan 8.310 nan 0.000 0.495 57 G N 1.545 110.269 108.800 -0.127 0.000 2.527 57 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 57 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 57 G C 0.362 175.266 174.900 0.008 0.000 1.177 57 G CA 0.063 45.140 45.100 -0.038 0.000 0.695 57 G HN 2.210 nan 8.290 nan 0.000 0.517 58 V N 3.607 123.531 119.914 0.017 0.000 2.617 58 V HA 0.512 4.632 4.120 -0.000 0.000 0.304 58 V C -1.010 175.140 176.094 0.093 0.000 1.040 58 V CA -0.529 61.787 62.300 0.027 0.000 1.149 58 V CB 0.660 32.432 31.823 -0.084 0.000 0.914 58 V HN 0.560 nan 8.190 nan 0.000 0.487 59 P HA 0.193 nan 4.420 nan 0.000 0.274 59 P C 0.277 177.693 177.300 0.194 0.000 1.231 59 P CA -0.130 63.074 63.100 0.173 0.000 0.790 59 P CB 0.725 32.534 31.700 0.182 0.000 0.951 60 D N 2.651 123.111 120.400 0.101 0.000 2.393 60 D HA -0.197 4.443 4.640 -0.000 0.000 0.220 60 D C 1.181 177.508 176.300 0.045 0.000 0.974 60 D CA 0.789 54.829 54.000 0.068 0.000 0.931 60 D CB -0.290 40.529 40.800 0.031 0.000 0.889 60 D HN 0.542 nan 8.370 nan 0.000 0.512 61 R N -0.336 120.182 120.500 0.029 0.000 2.313 61 R HA 0.114 4.454 4.340 -0.000 0.000 0.199 61 R C -0.059 176.120 176.300 -0.201 0.000 0.958 61 R CA -0.093 55.943 56.100 -0.106 0.000 1.047 61 R CB -0.379 29.812 30.300 -0.181 0.000 0.955 61 R HN 0.029 nan 8.270 nan 0.000 0.481 62 F N 1.602 121.532 119.950 -0.033 0.000 2.420 62 F HA 0.338 4.865 4.527 -0.000 0.000 0.342 62 F C 0.338 176.097 175.800 -0.068 0.000 1.113 62 F CA -0.526 57.440 58.000 -0.056 0.000 1.059 62 F CB 1.976 40.964 39.000 -0.019 0.000 1.128 62 F HN -0.032 nan 8.300 nan 0.000 0.475 63 S N 2.370 118.109 115.700 0.066 0.000 2.540 63 S HA 0.897 5.367 4.470 -0.000 0.000 0.275 63 S C -0.720 173.855 174.600 -0.042 0.000 1.123 63 S CA -0.478 57.728 58.200 0.010 0.000 0.907 63 S CB 1.646 64.837 63.200 -0.015 0.000 1.081 63 S HN 0.932 nan 8.310 nan 0.000 0.476 64 G N 1.082 109.880 108.800 -0.002 0.000 2.600 64 G HA2 0.851 4.811 3.960 -0.000 0.000 0.303 64 G HA3 0.851 4.811 3.960 -0.000 0.000 0.303 64 G C -0.733 174.231 174.900 0.107 0.000 1.253 64 G CA -0.409 44.716 45.100 0.041 0.000 0.974 64 G HN 1.874 nan 8.290 nan 0.000 0.483 65 S N -2.026 113.796 115.700 0.204 0.000 2.656 65 S HA 0.873 5.343 4.470 -0.000 0.000 0.265 65 S C -0.302 174.476 174.600 0.296 0.000 1.110 65 S CA 0.093 58.407 58.200 0.191 0.000 0.821 65 S CB 1.274 64.533 63.200 0.098 0.000 1.099 65 S HN 2.664 nan 8.310 nan 0.000 0.471 66 G N -0.226 108.709 108.800 0.226 0.000 2.359 66 G HA2 0.473 4.433 3.960 -0.000 0.000 0.314 66 G HA3 0.473 4.433 3.960 -0.000 0.000 0.314 66 G C -1.371 173.589 174.900 0.099 0.000 1.364 66 G CA -0.189 44.984 45.100 0.122 0.000 0.978 66 G HN 1.580 nan 8.290 nan 0.000 0.615 67 S N -0.609 114.961 115.700 -0.216 0.000 2.603 67 S HA 0.679 5.149 4.470 -0.000 0.000 0.274 67 S C 1.047 175.521 174.600 -0.210 0.000 1.168 67 S CA 0.818 58.981 58.200 -0.062 0.000 0.963 67 S CB 1.238 64.412 63.200 -0.042 0.000 1.078 67 S HN 2.729 nan 8.310 nan 0.000 0.477 68 G N 3.064 111.905 108.800 0.068 0.000 4.843 68 G HA2 -0.444 3.516 3.960 -0.000 0.000 0.229 68 G HA3 -0.444 3.516 3.960 -0.000 0.000 0.229 68 G C 1.009 175.953 174.900 0.074 0.000 1.384 68 G CA 2.271 47.426 45.100 0.092 0.000 1.133 68 G HN 1.309 nan 8.290 nan 0.000 0.741 69 T N -2.619 111.763 114.554 -0.286 0.000 3.010 69 T HA 0.387 4.737 4.350 -0.000 0.000 0.252 69 T C 0.162 174.570 174.700 -0.487 0.000 0.963 69 T CA 0.935 62.912 62.100 -0.206 0.000 0.952 69 T CB 0.537 69.356 68.868 -0.081 0.000 1.182 69 T HN 0.446 nan 8.240 nan 0.000 0.495 70 D N 1.434 121.397 120.400 -0.728 0.000 2.392 70 D HA 0.589 5.229 4.640 -0.000 0.000 0.228 70 D C -1.236 174.622 176.300 -0.736 0.000 1.074 70 D CA -0.388 53.303 54.000 -0.516 0.000 0.838 70 D CB 0.726 41.385 40.800 -0.235 0.000 1.067 70 D HN 0.289 nan 8.370 nan 0.000 0.511 71 F N 0.445 120.463 119.950 0.113 0.000 2.561 71 F HA 0.698 5.225 4.527 -0.000 0.000 0.321 71 F C 0.547 176.555 175.800 0.347 0.000 1.065 71 F CA -1.011 57.106 58.000 0.196 0.000 0.934 71 F CB 2.190 41.297 39.000 0.179 0.000 1.215 71 F HN 0.126 nan 8.300 nan 0.000 0.471 72 T N 0.089 114.948 114.554 0.508 0.000 2.916 72 T HA 0.695 5.045 4.350 -0.000 0.000 0.305 72 T C -1.624 173.089 174.700 0.021 0.000 1.119 72 T CA -0.770 61.523 62.100 0.323 0.000 1.008 72 T CB 1.793 70.734 68.868 0.122 0.000 1.129 72 T HN 0.627 nan 8.240 nan 0.000 0.480 73 L N 1.359 122.292 121.223 -0.483 0.000 2.325 73 L HA 0.816 5.156 4.340 -0.000 0.000 0.278 73 L C -0.431 176.200 176.870 -0.398 0.000 1.023 73 L CA -0.457 53.916 54.840 -0.778 0.000 0.811 73 L CB 1.368 42.497 42.059 -1.551 0.000 1.249 73 L HN 0.973 nan 8.230 nan 0.000 0.431 74 K N 6.109 126.349 120.400 -0.266 0.000 2.541 74 K HA 0.478 4.798 4.320 -0.000 0.000 0.250 74 K C -1.780 174.686 176.600 -0.224 0.000 0.950 74 K CA -0.494 55.668 56.287 -0.208 0.000 0.805 74 K CB 1.105 33.523 32.500 -0.137 0.000 1.166 74 K HN 0.732 nan 8.250 nan 0.000 0.430 75 I N 4.539 124.929 120.570 -0.299 0.000 2.306 75 I HA 0.056 4.226 4.170 -0.000 0.000 0.288 75 I C 1.471 177.412 176.117 -0.294 0.000 1.036 75 I CA -0.527 60.509 61.300 -0.439 0.000 1.221 75 I CB 1.546 39.219 38.000 -0.544 0.000 1.385 75 I HN 0.778 nan 8.210 nan 0.000 0.472 76 S N 5.563 121.116 115.700 -0.245 0.000 2.368 76 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 76 S C 1.150 175.658 174.600 -0.154 0.000 1.029 76 S CA 0.676 58.777 58.200 -0.164 0.000 0.988 76 S CB 0.063 63.189 63.200 -0.123 0.000 0.838 76 S HN 0.707 nan 8.310 nan 0.000 0.462 77 R N 1.280 121.671 120.500 -0.181 0.000 2.435 77 R HA 0.490 4.830 4.340 -0.000 0.000 0.308 77 R C -1.837 174.356 176.300 -0.179 0.000 0.975 77 R CA -0.515 55.498 56.100 -0.145 0.000 0.867 77 R CB 1.448 31.683 30.300 -0.109 0.000 1.171 77 R HN 0.188 nan 8.270 nan 0.000 0.470 78 V N 5.003 124.827 119.914 -0.151 0.000 2.530 78 V HA 0.230 4.350 4.120 -0.000 0.000 0.282 78 V C 0.801 176.843 176.094 -0.087 0.000 1.048 78 V CA -0.110 62.106 62.300 -0.140 0.000 0.997 78 V CB 1.208 32.964 31.823 -0.112 0.000 0.987 78 V HN 0.709 nan 8.190 nan 0.000 0.477 79 E N 2.639 122.801 120.200 -0.063 0.000 2.446 79 E HA 0.577 4.927 4.350 -0.000 0.000 0.251 79 E C 1.075 177.672 176.600 -0.006 0.000 1.087 79 E CA -0.254 56.130 56.400 -0.028 0.000 0.937 79 E CB 1.388 31.084 29.700 -0.006 0.000 1.254 79 E HN 0.611 nan 8.360 nan 0.000 0.479 80 A N 0.734 123.553 122.820 -0.002 0.000 1.897 80 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 80 A C 1.870 179.469 177.584 0.025 0.000 1.181 80 A CA 1.566 53.603 52.037 -0.000 0.000 0.620 80 A CB -0.643 18.349 19.000 -0.012 0.000 0.821 80 A HN 0.719 nan 8.150 nan 0.000 0.443 81 E N 0.159 120.383 120.200 0.040 0.000 2.204 81 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 81 E C 0.406 177.070 176.600 0.107 0.000 0.990 81 E CA 1.291 57.729 56.400 0.063 0.000 0.821 81 E CB -0.611 29.129 29.700 0.067 0.000 0.750 81 E HN 0.461 nan 8.360 nan 0.000 0.477 82 D N 1.290 121.772 120.400 0.137 0.000 2.389 82 D HA -0.066 4.574 4.640 -0.000 0.000 0.221 82 D C 0.820 177.261 176.300 0.236 0.000 0.974 82 D CA 0.369 54.513 54.000 0.240 0.000 0.923 82 D CB -0.238 40.671 40.800 0.182 0.000 0.892 82 D HN 0.205 nan 8.370 nan 0.000 0.518 83 L N 0.776 122.081 121.223 0.137 0.000 2.584 83 L HA 0.341 4.681 4.340 -0.000 0.000 0.272 83 L C 0.634 177.570 176.870 0.110 0.000 1.195 83 L CA 0.899 55.808 54.840 0.116 0.000 0.920 83 L CB -0.360 41.732 42.059 0.055 0.000 1.173 83 L HN 0.215 nan 8.230 nan 0.000 0.489 84 G N 4.336 113.220 108.800 0.140 0.000 2.336 84 G HA2 0.334 4.294 3.960 -0.000 0.000 0.286 84 G HA3 0.334 4.294 3.960 -0.000 0.000 0.286 84 G C -1.865 173.074 174.900 0.066 0.000 1.269 84 G CA -0.424 44.706 45.100 0.049 0.000 0.873 84 G HN 0.443 nan 8.290 nan 0.000 0.494 85 V N 0.398 120.262 119.914 -0.083 0.000 2.495 85 V HA 0.639 4.759 4.120 -0.000 0.000 0.298 85 V C -1.336 174.583 176.094 -0.291 0.000 1.031 85 V CA -0.649 61.577 62.300 -0.124 0.000 0.871 85 V CB 1.341 33.019 31.823 -0.241 0.000 0.988 85 V HN 0.581 nan 8.190 nan 0.000 0.432 86 Y N 4.127 124.320 120.300 -0.179 0.000 2.341 86 Y HA 0.707 5.257 4.550 -0.000 0.000 0.338 86 Y C -0.369 175.536 175.900 0.008 0.000 0.965 86 Y CA -0.762 57.350 58.100 0.019 0.000 1.108 86 Y CB 1.480 40.033 38.460 0.154 0.000 1.180 86 Y HN 0.495 nan 8.280 nan 0.000 0.458 87 F N 1.975 122.225 119.950 0.500 0.000 2.538 87 F HA 0.687 5.214 4.527 -0.000 0.000 0.325 87 F C -0.131 175.875 175.800 0.344 0.000 1.066 87 F CA -1.287 56.966 58.000 0.421 0.000 0.946 87 F CB 1.444 40.714 39.000 0.451 0.000 1.199 87 F HN 0.508 nan 8.300 nan 0.000 0.473 88 c N 0.408 119.149 118.600 0.235 0.000 2.498 88 c HA 0.932 5.502 4.570 -0.000 0.000 0.316 88 c C -0.427 173.528 174.090 -0.225 0.000 1.209 88 c CA -0.809 55.286 56.329 -0.389 0.000 1.518 88 c CB 0.332 42.228 42.510 -1.024 0.000 2.147 88 c HN 0.919 nan 8.230 nan 0.000 0.483 89 S N 2.184 117.669 115.700 -0.359 0.000 2.661 89 S HA 0.907 5.377 4.470 -0.000 0.000 0.285 89 S C -1.292 173.072 174.600 -0.392 0.000 1.138 89 S CA -0.601 57.273 58.200 -0.543 0.000 0.855 89 S CB 1.744 64.117 63.200 -1.379 0.000 1.136 89 S HN 1.219 nan 8.310 nan 0.000 0.484 90 Q N 0.035 119.655 119.800 -0.300 0.000 2.372 90 Q HA 0.576 4.916 4.340 -0.000 0.000 0.273 90 Q C -0.510 175.454 176.000 -0.060 0.000 1.078 90 Q CA -0.682 55.005 55.803 -0.193 0.000 0.806 90 Q CB 1.189 29.866 28.738 -0.102 0.000 1.332 90 Q HN 0.641 nan 8.270 nan 0.000 0.435 91 N N 0.482 119.147 118.700 -0.059 0.000 2.428 91 N HA -0.058 4.682 4.740 -0.000 0.000 0.181 91 N C 0.465 176.044 175.510 0.116 0.000 1.028 91 N CA 0.986 54.032 53.050 -0.008 0.000 0.877 91 N CB 0.299 38.690 38.487 -0.159 0.000 1.064 91 N HN 0.728 nan 8.380 nan 0.000 0.434 92 T N 0.680 115.244 114.554 0.016 0.000 2.719 92 T HA -0.234 4.115 4.350 -0.000 0.000 0.254 92 T C 0.168 174.701 174.700 -0.278 0.000 1.106 92 T CA 1.695 63.716 62.100 -0.131 0.000 1.146 92 T CB -0.576 68.106 68.868 -0.310 0.000 0.839 92 T HN 0.411 nan 8.240 nan 0.000 0.473 93 H N -1.211 117.926 119.070 0.112 0.000 2.524 93 H HA 0.601 5.157 4.556 -0.000 0.000 0.353 93 H C -0.736 174.581 175.328 -0.018 0.000 1.136 93 H CA -0.960 55.118 56.048 0.050 0.000 1.193 93 H CB 1.438 31.214 29.762 0.024 0.000 1.558 93 H HN -0.039 nan 8.280 nan 0.000 0.515 94 V N 4.388 124.298 119.914 -0.007 0.000 2.465 94 V HA 0.220 4.340 4.120 -0.000 0.000 0.279 94 V C -1.807 174.194 176.094 -0.157 0.000 1.045 94 V CA -1.529 60.598 62.300 -0.289 0.000 0.938 94 V CB 0.790 32.447 31.823 -0.277 0.000 0.986 94 V HN 0.737 nan 8.190 nan 0.000 0.467 95 P HA 0.271 nan 4.420 nan 0.000 0.275 95 P C -1.060 176.113 177.300 -0.211 0.000 1.227 95 P CA -0.346 62.579 63.100 -0.291 0.000 0.781 95 P CB 0.172 31.792 31.700 -0.133 0.000 0.906 96 Y N 0.477 120.794 120.300 0.028 0.000 2.511 96 Y HA 0.342 4.892 4.550 -0.000 0.000 0.332 96 Y C 1.449 177.371 175.900 0.037 0.000 1.177 96 Y CA -0.249 57.856 58.100 0.008 0.000 1.422 96 Y CB -0.289 38.170 38.460 -0.001 0.000 1.271 96 Y HN 0.289 nan 8.280 nan 0.000 0.550 97 T N -0.003 114.628 114.554 0.127 0.000 2.908 97 T HA 0.774 5.124 4.350 -0.000 0.000 0.290 97 T C -0.953 173.739 174.700 -0.014 0.000 1.034 97 T CA -0.879 61.289 62.100 0.114 0.000 1.010 97 T CB 1.449 70.367 68.868 0.084 0.000 1.068 97 T HN 0.257 nan 8.240 nan 0.000 0.481 98 F N -0.022 119.930 119.950 0.002 0.000 2.575 98 F HA 0.737 5.264 4.527 -0.000 0.000 0.330 98 F C 1.123 176.960 175.800 0.062 0.000 1.056 98 F CA -0.487 57.510 58.000 -0.005 0.000 0.964 98 F CB 1.805 40.728 39.000 -0.127 0.000 1.258 98 F HN 1.004 nan 8.300 nan 0.000 0.484 99 G N -0.323 108.676 108.800 0.331 0.000 2.547 99 G HA2 0.411 4.371 3.960 -0.000 0.000 0.291 99 G HA3 0.411 4.371 3.960 -0.000 0.000 0.291 99 G C 0.786 175.943 174.900 0.428 0.000 1.211 99 G CA -0.303 44.978 45.100 0.302 0.000 0.950 99 G HN 0.917 nan 8.290 nan 0.000 0.504 100 G N -1.449 107.543 108.800 0.320 0.000 2.920 100 G HA2 0.488 4.448 3.960 -0.000 0.000 0.208 100 G HA3 0.488 4.448 3.960 -0.000 0.000 0.208 100 G C 0.950 176.054 174.900 0.339 0.000 1.159 100 G CA 0.905 46.193 45.100 0.314 0.000 0.784 100 G HN 1.915 nan 8.290 nan 0.000 0.535 101 G N -1.587 107.390 108.800 0.295 0.000 2.692 101 G HA2 0.109 4.069 3.960 -0.000 0.000 0.686 101 G HA3 0.109 4.069 3.960 -0.000 0.000 0.686 101 G C -0.550 174.342 174.900 -0.013 0.000 1.243 101 G CA -0.331 44.675 45.100 -0.156 0.000 0.782 101 G HN 0.605 nan 8.290 nan 0.000 0.625 102 T N 1.772 116.317 114.554 -0.016 0.000 2.963 102 T HA 0.396 4.746 4.350 -0.000 0.000 0.328 102 T C 0.264 175.007 174.700 0.072 0.000 1.048 102 T CA -0.574 61.567 62.100 0.067 0.000 1.033 102 T CB 1.083 70.026 68.868 0.126 0.000 1.010 102 T HN 0.707 nan 8.240 nan 0.000 0.469 103 K N 3.906 124.332 120.400 0.044 0.000 2.363 103 K HA 0.304 4.624 4.320 -0.000 0.000 0.289 103 K C -0.080 176.575 176.600 0.091 0.000 1.063 103 K CA -0.515 55.810 56.287 0.063 0.000 0.967 103 K CB 0.229 32.754 32.500 0.041 0.000 0.987 103 K HN 0.382 nan 8.250 nan 0.000 0.473 104 L N 4.490 125.801 121.223 0.147 0.000 2.395 104 L HA 0.198 4.538 4.340 -0.000 0.000 0.269 104 L C -0.061 176.873 176.870 0.107 0.000 1.133 104 L CA 0.698 55.605 54.840 0.113 0.000 0.812 104 L CB 0.681 42.837 42.059 0.161 0.000 1.125 104 L HN 0.855 nan 8.230 nan 0.000 0.452 105 E N 2.214 122.466 120.200 0.087 0.000 2.390 105 E HA 0.592 4.942 4.350 -0.000 0.000 0.242 105 E C -1.491 175.165 176.600 0.094 0.000 0.907 105 E CA -1.175 55.288 56.400 0.105 0.000 0.884 105 E CB 1.380 31.160 29.700 0.135 0.000 1.788 105 E HN 0.338 nan 8.360 nan 0.000 0.427 106 K N 0.157 120.569 120.400 0.021 0.000 2.553 106 K HA 0.379 4.699 4.320 -0.000 0.000 0.250 106 K C -1.258 175.162 176.600 -0.300 0.000 0.953 106 K CA -0.736 55.536 56.287 -0.024 0.000 0.800 106 K CB 2.509 35.020 32.500 0.019 0.000 1.243 106 K HN 0.376 nan 8.250 nan 0.000 0.435 107 R N 1.527 121.511 120.500 -0.861 0.000 2.912 107 R HA 0.600 4.940 4.340 -0.000 0.000 0.262 107 R C -1.126 174.730 176.300 -0.739 0.000 1.057 107 R CA -0.559 55.056 56.100 -0.809 0.000 0.981 107 R CB 1.856 31.644 30.300 -0.852 0.000 1.201 107 R HN 0.754 nan 8.270 nan 0.000 0.484 108 A N 2.277 124.886 122.820 -0.351 0.000 2.520 108 A HA 0.106 4.426 4.320 -0.000 0.000 0.245 108 A C -0.561 176.992 177.584 -0.050 0.000 1.072 108 A CA 0.023 51.971 52.037 -0.148 0.000 0.761 108 A CB -0.230 18.728 19.000 -0.070 0.000 1.004 108 A HN 0.683 nan 8.150 nan 0.000 0.499 109 D N 0.667 121.135 120.400 0.113 0.000 2.563 109 D HA 0.359 4.999 4.640 -0.000 0.000 0.229 109 D C 0.341 176.800 176.300 0.264 0.000 1.159 109 D CA 1.973 56.156 54.000 0.306 0.000 0.869 109 D CB 0.419 41.333 40.800 0.188 0.000 1.203 109 D HN 0.863 nan 8.370 nan 0.000 0.478 110 A N 0.425 123.480 122.820 0.391 0.000 2.572 110 A HA 0.774 5.094 4.320 -0.000 0.000 0.295 110 A C -1.179 176.675 177.584 0.450 0.000 1.072 110 A CA -0.488 51.752 52.037 0.338 0.000 0.691 110 A CB 1.689 20.882 19.000 0.321 0.000 1.291 110 A HN 0.581 nan 8.150 nan 0.000 0.404 111 A N 2.143 125.165 122.820 0.337 0.000 2.325 111 A HA 0.916 5.236 4.320 -0.000 0.000 0.333 111 A C -2.481 175.282 177.584 0.298 0.000 1.155 111 A CA -1.844 50.419 52.037 0.377 0.000 0.814 111 A CB 0.405 19.526 19.000 0.201 0.000 1.206 111 A HN 0.623 nan 8.150 nan 0.000 0.482 112 P HA 0.175 nan 4.420 nan 0.000 0.272 112 P C -0.310 177.060 177.300 0.117 0.000 1.254 112 P CA 0.156 63.340 63.100 0.141 0.000 0.795 112 P CB 0.429 32.053 31.700 -0.126 0.000 1.022 113 T N -0.052 114.575 114.554 0.121 0.000 3.427 113 T HA 0.237 4.587 4.350 -0.000 0.000 0.306 113 T C 0.112 174.862 174.700 0.082 0.000 1.733 113 T CA -0.409 61.749 62.100 0.096 0.000 1.599 113 T CB -0.527 68.408 68.868 0.111 0.000 0.964 113 T HN 0.080 nan 8.240 nan 0.000 0.701 114 V N 2.485 122.422 119.914 0.037 0.000 2.752 114 V HA 0.142 4.262 4.120 -0.000 0.000 0.306 114 V C 0.581 176.680 176.094 0.009 0.000 1.099 114 V CA 0.543 62.851 62.300 0.013 0.000 1.240 114 V CB 0.517 32.311 31.823 -0.048 0.000 0.887 114 V HN 0.744 nan 8.190 nan 0.000 0.499 115 S N 4.494 120.200 115.700 0.011 0.000 2.546 115 S HA 0.728 5.198 4.470 -0.000 0.000 0.272 115 S C -0.612 173.857 174.600 -0.218 0.000 1.140 115 S CA -0.610 57.519 58.200 -0.119 0.000 0.920 115 S CB 1.771 64.949 63.200 -0.037 0.000 1.083 115 S HN 0.783 nan 8.310 nan 0.000 0.476 116 I N -0.720 119.601 120.570 -0.415 0.000 2.689 116 I HA 0.844 5.014 4.170 -0.000 0.000 0.299 116 I C -1.852 173.880 176.117 -0.642 0.000 1.059 116 I CA -1.010 60.122 61.300 -0.279 0.000 1.055 116 I CB 1.646 39.689 38.000 0.071 0.000 1.243 116 I HN 0.462 nan 8.210 nan 0.000 0.425 117 F N 3.678 123.492 119.950 -0.227 0.000 2.556 117 F HA 0.694 5.221 4.527 -0.000 0.000 0.314 117 F C -2.599 172.910 175.800 -0.485 0.000 1.106 117 F CA -2.401 55.406 58.000 -0.322 0.000 0.911 117 F CB 1.895 40.730 39.000 -0.274 0.000 1.190 117 F HN 0.242 nan 8.300 nan 0.000 0.448 118 P HA 0.357 nan 4.420 nan 0.000 0.284 118 P C -2.607 174.495 177.300 -0.330 0.000 1.258 118 P CA -1.562 61.136 63.100 -0.671 0.000 0.824 118 P CB 0.506 31.727 31.700 -0.799 0.000 1.038 119 P HA -0.064 nan 4.420 nan 0.000 0.264 119 P C -0.094 177.071 177.300 -0.225 0.000 1.173 119 P CA 0.628 63.515 63.100 -0.355 0.000 0.761 119 P CB 0.095 31.428 31.700 -0.611 0.000 0.794 120 S N 1.726 117.321 115.700 -0.174 0.000 2.601 120 S HA 0.237 4.707 4.470 -0.000 0.000 0.271 120 S C 1.151 175.693 174.600 -0.095 0.000 1.305 120 S CA -0.661 57.473 58.200 -0.111 0.000 1.022 120 S CB 1.310 64.454 63.200 -0.094 0.000 0.940 120 S HN 0.404 nan 8.310 nan 0.000 0.525 121 K N 1.156 121.522 120.400 -0.055 0.000 2.103 121 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 121 K C 1.725 178.298 176.600 -0.045 0.000 1.048 121 K CA 1.517 57.782 56.287 -0.037 0.000 0.930 121 K CB -0.458 32.035 32.500 -0.013 0.000 0.716 121 K HN 0.782 nan 8.250 nan 0.000 0.444 122 I N 0.864 121.406 120.570 -0.048 0.000 2.118 122 I HA -0.384 3.786 4.170 -0.000 0.000 0.241 122 I C 2.798 178.880 176.117 -0.058 0.000 1.070 122 I CA 1.769 63.041 61.300 -0.046 0.000 1.327 122 I CB -0.531 37.441 38.000 -0.047 0.000 1.034 122 I HN 0.447 nan 8.210 nan 0.000 0.405 123 Q N 1.345 121.097 119.800 -0.081 0.000 2.046 123 Q HA -0.207 4.133 4.340 -0.000 0.000 0.200 123 Q C 2.291 178.232 176.000 -0.098 0.000 0.975 123 Q CA 1.701 57.446 55.803 -0.096 0.000 0.836 123 Q CB -0.115 28.545 28.738 -0.129 0.000 0.896 123 Q HN 0.589 nan 8.270 nan 0.000 0.428 124 L N -1.008 120.147 121.223 -0.114 0.000 2.362 124 L HA 0.029 4.369 4.340 -0.000 0.000 0.219 124 L C 1.971 178.812 176.870 -0.049 0.000 1.134 124 L CA 1.454 56.235 54.840 -0.099 0.000 0.807 124 L CB -1.110 40.877 42.059 -0.121 0.000 0.927 124 L HN -0.027 nan 8.230 nan 0.000 0.447 125 T N -0.903 113.627 114.554 -0.041 0.000 2.821 125 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 125 T C 2.027 176.713 174.700 -0.024 0.000 1.046 125 T CA 1.600 63.686 62.100 -0.023 0.000 1.139 125 T CB -0.229 68.626 68.868 -0.021 0.000 0.871 125 T HN 0.556 nan 8.240 nan 0.000 0.454 126 S N 0.015 115.694 115.700 -0.034 0.000 2.507 126 S HA 0.167 4.636 4.470 -0.000 0.000 0.235 126 S C 1.460 176.042 174.600 -0.030 0.000 0.988 126 S CA 1.090 59.270 58.200 -0.032 0.000 0.944 126 S CB -0.569 62.607 63.200 -0.040 0.000 0.762 126 S HN 0.788 nan 8.310 nan 0.000 0.526 127 G N -0.591 108.189 108.800 -0.033 0.000 2.207 127 G HA2 0.061 4.021 3.960 -0.000 0.000 0.216 127 G HA3 0.061 4.021 3.960 -0.000 0.000 0.216 127 G C 0.143 175.019 174.900 -0.040 0.000 1.053 127 G CA -0.193 44.892 45.100 -0.025 0.000 0.764 127 G HN 1.124 nan 8.290 nan 0.000 0.495 128 G N -1.382 107.375 108.800 -0.072 0.000 2.718 128 G HA2 0.954 4.914 3.960 -0.000 0.000 0.295 128 G HA3 0.954 4.914 3.960 -0.000 0.000 0.295 128 G C -0.600 174.191 174.900 -0.182 0.000 1.421 128 G CA 0.199 45.238 45.100 -0.101 0.000 0.902 128 G HN 1.694 nan 8.290 nan 0.000 0.501 129 A N 0.524 123.204 122.820 -0.233 0.000 2.343 129 A HA 0.810 5.130 4.320 -0.000 0.000 0.316 129 A C 0.185 177.559 177.584 -0.350 0.000 1.104 129 A CA -0.247 51.545 52.037 -0.408 0.000 0.768 129 A CB 1.476 20.079 19.000 -0.661 0.000 1.213 129 A HN 1.883 nan 8.150 nan 0.000 0.456 130 S N 1.628 117.110 115.700 -0.363 0.000 2.448 130 S HA 0.520 4.990 4.470 -0.000 0.000 0.320 130 S C -0.595 173.801 174.600 -0.340 0.000 1.071 130 S CA -0.537 57.480 58.200 -0.304 0.000 1.113 130 S CB 0.688 63.746 63.200 -0.238 0.000 0.972 130 S HN 0.789 nan 8.310 nan 0.000 0.465 131 V N 4.652 124.332 119.914 -0.391 0.000 2.270 131 V HA 0.328 4.448 4.120 -0.000 0.000 0.263 131 V C -0.191 175.704 176.094 -0.332 0.000 1.066 131 V CA -0.656 61.400 62.300 -0.406 0.000 0.857 131 V CB 0.539 31.964 31.823 -0.664 0.000 1.099 131 V HN 0.802 nan 8.190 nan 0.000 0.476 132 V N 4.216 124.061 119.914 -0.116 0.000 2.370 132 V HA 0.366 4.486 4.120 -0.000 0.000 0.279 132 V C -0.049 176.093 176.094 0.079 0.000 1.029 132 V CA -0.310 61.949 62.300 -0.069 0.000 0.870 132 V CB 1.591 33.244 31.823 -0.284 0.000 0.984 132 V HN 0.927 nan 8.190 nan 0.000 0.451 133 c N 7.122 125.834 118.600 0.187 0.000 2.364 133 c HA 0.651 5.221 4.570 -0.000 0.000 0.324 133 c C -0.674 173.477 174.090 0.102 0.000 1.234 133 c CA -0.674 55.730 56.329 0.125 0.000 1.417 133 c CB 0.218 42.799 42.510 0.119 0.000 2.101 133 c HN 0.687 nan 8.230 nan 0.000 0.466 134 F N 7.170 127.246 119.950 0.211 0.000 2.329 134 F HA 0.406 4.933 4.527 -0.000 0.000 0.362 134 F C 0.153 176.002 175.800 0.081 0.000 1.113 134 F CA -1.098 56.989 58.000 0.145 0.000 1.212 134 F CB 0.526 39.653 39.000 0.211 0.000 1.509 134 F HN 0.376 nan 8.300 nan 0.000 0.546 135 L N 3.903 125.239 121.223 0.189 0.000 2.399 135 L HA 0.243 4.583 4.340 -0.000 0.000 0.257 135 L C 0.275 177.241 176.870 0.161 0.000 1.236 135 L CA -0.321 54.551 54.840 0.054 0.000 1.144 135 L CB -1.306 40.668 42.059 -0.142 0.000 1.379 135 L HN 0.404 nan 8.230 nan 0.000 0.414 136 N N -0.281 118.564 118.700 0.242 0.000 2.604 136 N HA 0.318 5.058 4.740 -0.000 0.000 0.297 136 N C 0.161 175.891 175.510 0.365 0.000 1.266 136 N CA -1.047 52.197 53.050 0.322 0.000 0.961 136 N CB 0.136 38.728 38.487 0.175 0.000 1.166 136 N HN 0.274 nan 8.380 nan 0.000 0.601 137 N N -2.683 116.183 118.700 0.277 0.000 2.681 137 N HA -0.218 4.522 4.740 -0.000 0.000 0.250 137 N C -1.018 174.660 175.510 0.280 0.000 1.133 137 N CA 0.988 54.157 53.050 0.199 0.000 0.732 137 N CB -1.402 37.171 38.487 0.144 0.000 1.107 137 N HN 0.496 nan 8.380 nan 0.000 0.559 138 F N -1.795 118.233 119.950 0.130 0.000 2.352 138 F HA 0.496 5.023 4.527 -0.000 0.000 0.304 138 F C 1.384 177.341 175.800 0.261 0.000 1.215 138 F CA -0.798 57.297 58.000 0.157 0.000 1.121 138 F CB 0.053 39.032 39.000 -0.035 0.000 1.329 138 F HN -0.078 nan 8.300 nan 0.000 0.528 139 Y N 0.288 120.828 120.300 0.400 0.000 2.687 139 Y HA 0.441 4.991 4.550 -0.000 0.000 0.246 139 Y C -2.260 173.866 175.900 0.377 0.000 1.061 139 Y CA -0.717 57.543 58.100 0.266 0.000 1.400 139 Y CB -0.966 37.609 38.460 0.192 0.000 1.325 139 Y HN 0.305 nan 8.280 nan 0.000 0.498 140 P HA 0.017 nan 4.420 nan 0.000 0.259 140 P C 0.201 177.471 177.300 -0.050 0.000 1.211 140 P CA 0.672 63.605 63.100 -0.279 0.000 0.810 140 P CB 0.444 32.236 31.700 0.154 0.000 0.815 141 K N 3.364 123.559 120.400 -0.342 0.000 2.227 141 K HA -0.267 4.053 4.320 -0.000 0.000 0.208 141 K C 0.566 177.131 176.600 -0.059 0.000 1.045 141 K CA 1.438 57.374 56.287 -0.586 0.000 0.931 141 K CB -0.259 31.660 32.500 -0.968 0.000 0.721 141 K HN 0.383 nan 8.250 nan 0.000 0.469 142 D N 0.760 121.154 120.400 -0.009 0.000 2.363 142 D HA 0.111 4.751 4.640 -0.000 0.000 0.263 142 D C -0.786 175.616 176.300 0.169 0.000 1.258 142 D CA 0.393 54.433 54.000 0.066 0.000 0.907 142 D CB 0.141 40.974 40.800 0.055 0.000 1.107 142 D HN 0.285 nan 8.370 nan 0.000 0.495 143 I N 3.148 123.775 120.570 0.095 0.000 2.775 143 I HA 0.280 4.449 4.170 -0.000 0.000 0.295 143 I C -1.768 174.360 176.117 0.018 0.000 1.287 143 I CA -0.832 60.445 61.300 -0.038 0.000 1.029 143 I CB 1.879 39.534 38.000 -0.576 0.000 1.282 143 I HN 0.233 nan 8.210 nan 0.000 0.426 144 N N 7.058 125.758 118.700 0.000 0.000 2.524 144 N HA 0.393 5.133 4.740 -0.000 0.000 0.261 144 N C -1.508 173.974 175.510 -0.046 0.000 0.998 144 N CA -0.253 52.804 53.050 0.011 0.000 0.915 144 N CB 1.728 40.230 38.487 0.025 0.000 1.187 144 N HN 0.335 nan 8.380 nan 0.000 0.507 145 V N 3.210 123.087 119.914 -0.062 0.000 2.743 145 V HA 0.506 4.626 4.120 -0.000 0.000 0.301 145 V C 0.063 176.072 176.094 -0.142 0.000 1.057 145 V CA -0.501 61.706 62.300 -0.155 0.000 1.006 145 V CB 1.497 33.191 31.823 -0.214 0.000 1.024 145 V HN 0.637 nan 8.190 nan 0.000 0.473 146 K N 1.601 121.850 120.400 -0.252 0.000 2.550 146 K HA 0.417 4.737 4.320 -0.000 0.000 0.252 146 K C -2.074 174.339 176.600 -0.312 0.000 0.943 146 K CA -0.759 55.421 56.287 -0.178 0.000 0.806 146 K CB 1.334 33.791 32.500 -0.072 0.000 1.289 146 K HN 0.503 nan 8.250 nan 0.000 0.435 147 W N 2.678 123.990 121.300 0.020 0.000 2.365 147 W HA 0.382 5.041 4.660 -0.000 0.000 0.316 147 W C 1.106 177.630 176.519 0.007 0.000 1.164 147 W CA -0.392 56.974 57.345 0.035 0.000 1.204 147 W CB 1.875 31.372 29.460 0.061 0.000 1.213 147 W HN 0.760 nan 8.180 nan 0.000 0.539 148 K N 2.262 122.782 120.400 0.201 0.000 2.286 148 K HA 0.249 4.569 4.320 -0.000 0.000 0.203 148 K C -0.038 176.552 176.600 -0.016 0.000 1.078 148 K CA 0.026 56.350 56.287 0.062 0.000 0.957 148 K CB 0.075 32.569 32.500 -0.009 0.000 1.018 148 K HN 0.465 nan 8.250 nan 0.000 0.484 149 I N 3.228 123.737 120.570 -0.102 0.000 7.623 149 I HA -0.316 3.854 4.170 -0.000 0.000 0.126 149 I C -1.096 174.849 176.117 -0.287 0.000 1.671 149 I CA 0.319 61.401 61.300 -0.364 0.000 2.292 149 I CB -1.019 36.756 38.000 -0.376 0.000 3.366 149 I HN 0.486 nan 8.210 nan 0.000 0.240 150 D N 3.185 123.418 120.400 -0.278 0.000 3.079 150 D HA -0.187 4.453 4.640 -0.000 0.000 0.214 150 D C 1.023 177.259 176.300 -0.107 0.000 1.145 150 D CA 2.413 56.316 54.000 -0.161 0.000 0.958 150 D CB -1.300 39.445 40.800 -0.091 0.000 1.117 150 D HN 1.833 nan 8.370 nan 0.000 0.416 151 G N -0.533 108.203 108.800 -0.107 0.000 2.248 151 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.252 151 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.252 151 G C 0.592 175.464 174.900 -0.047 0.000 1.085 151 G CA 1.023 46.083 45.100 -0.067 0.000 0.845 151 G HN 1.167 nan 8.290 nan 0.000 0.494 152 S N -2.255 113.419 115.700 -0.044 0.000 2.648 152 S HA 0.523 4.993 4.470 -0.000 0.000 0.270 152 S C -0.093 174.504 174.600 -0.004 0.000 1.034 152 S CA 0.835 59.020 58.200 -0.024 0.000 1.376 152 S CB 1.044 64.229 63.200 -0.026 0.000 1.227 152 S HN 1.534 nan 8.310 nan 0.000 0.676 153 E N 0.737 120.943 120.200 0.010 0.000 2.388 153 E HA 0.607 4.957 4.350 -0.000 0.000 0.280 153 E C -0.424 176.234 176.600 0.097 0.000 1.019 153 E CA -0.641 55.782 56.400 0.039 0.000 0.806 153 E CB 1.219 30.930 29.700 0.019 0.000 1.246 153 E HN -0.030 nan 8.360 nan 0.000 0.443 154 R N 2.467 123.034 120.500 0.112 0.000 2.637 154 R HA 0.105 4.445 4.340 -0.000 0.000 0.262 154 R C 0.181 176.564 176.300 0.137 0.000 0.959 154 R CA 0.298 56.507 56.100 0.183 0.000 1.061 154 R CB 0.173 30.598 30.300 0.207 0.000 1.610 154 R HN 0.573 nan 8.270 nan 0.000 0.548 155 Q N 1.337 121.192 119.800 0.091 0.000 2.576 155 Q HA 0.106 4.446 4.340 -0.000 0.000 0.218 155 Q C -0.691 175.344 176.000 0.059 0.000 0.983 155 Q CA 0.763 56.610 55.803 0.073 0.000 0.920 155 Q CB -0.119 28.652 28.738 0.055 0.000 0.973 155 Q HN 0.244 nan 8.270 nan 0.000 0.528 156 N N -0.615 118.116 118.700 0.052 0.000 2.354 156 N HA 0.378 5.118 4.740 -0.000 0.000 0.287 156 N C -0.454 175.058 175.510 0.002 0.000 1.016 156 N CA 0.126 53.193 53.050 0.028 0.000 0.871 156 N CB 1.799 40.299 38.487 0.022 0.000 1.299 156 N HN 0.107 nan 8.380 nan 0.000 0.482 157 G N 0.922 109.721 108.800 -0.002 0.000 2.367 157 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.295 157 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.295 157 G C -0.526 174.337 174.900 -0.063 0.000 1.019 157 G CA -0.073 45.008 45.100 -0.032 0.000 1.224 157 G HN 0.405 nan 8.290 nan 0.000 0.510 158 V N 2.489 122.399 119.914 -0.005 0.000 2.350 158 V HA 0.427 4.547 4.120 -0.000 0.000 0.285 158 V C 0.744 176.865 176.094 0.044 0.000 1.014 158 V CA -0.921 61.391 62.300 0.020 0.000 0.831 158 V CB 1.767 33.682 31.823 0.153 0.000 1.000 158 V HN 0.443 nan 8.190 nan 0.000 0.433 159 L N 4.977 126.208 121.223 0.014 0.000 2.290 159 L HA 0.460 4.800 4.340 -0.000 0.000 0.284 159 L C -0.089 176.784 176.870 0.005 0.000 1.078 159 L CA 0.113 54.965 54.840 0.020 0.000 0.815 159 L CB 1.097 43.157 42.059 0.002 0.000 1.162 159 L HN 0.723 nan 8.230 nan 0.000 0.435 160 N N 1.767 120.458 118.700 -0.015 0.000 2.399 160 N HA 0.346 5.086 4.740 -0.000 0.000 0.284 160 N C -1.369 173.993 175.510 -0.246 0.000 1.025 160 N CA -0.300 52.607 53.050 -0.239 0.000 0.885 160 N CB 1.884 40.177 38.487 -0.322 0.000 1.339 160 N HN 0.374 nan 8.380 nan 0.000 0.487 161 S N 1.922 117.414 115.700 -0.346 0.000 2.707 161 S HA 0.382 4.852 4.470 -0.000 0.000 0.303 161 S C -1.169 173.393 174.600 -0.063 0.000 1.132 161 S CA -0.688 57.486 58.200 -0.044 0.000 1.046 161 S CB 0.972 64.198 63.200 0.043 0.000 1.004 161 S HN 0.397 nan 8.310 nan 0.000 0.483 162 W N 2.983 124.329 121.300 0.076 0.000 2.469 162 W HA 0.343 5.003 4.660 -0.000 0.000 0.320 162 W C 0.921 177.478 176.519 0.064 0.000 1.086 162 W CA -0.884 56.508 57.345 0.078 0.000 1.211 162 W CB 1.435 30.914 29.460 0.031 0.000 1.298 162 W HN 0.594 nan 8.180 nan 0.000 0.525 163 T N -1.265 113.454 114.554 0.275 0.000 2.810 163 T HA 0.181 4.531 4.350 -0.000 0.000 0.277 163 T C 0.154 174.992 174.700 0.230 0.000 0.973 163 T CA -0.692 61.520 62.100 0.187 0.000 0.949 163 T CB 1.316 70.249 68.868 0.108 0.000 1.075 163 T HN 0.235 nan 8.240 nan 0.000 0.537 164 D N 0.642 121.136 120.400 0.155 0.000 2.344 164 D HA 0.103 4.743 4.640 -0.000 0.000 0.244 164 D C 0.285 176.638 176.300 0.087 0.000 1.134 164 D CA -0.191 53.900 54.000 0.152 0.000 0.930 164 D CB 0.737 41.587 40.800 0.083 0.000 1.175 164 D HN 0.676 nan 8.370 nan 0.000 0.437 165 Q N 1.421 121.226 119.800 0.007 0.000 2.300 165 Q HA -0.057 4.283 4.340 -0.000 0.000 0.280 165 Q C 0.010 175.895 176.000 -0.192 0.000 1.033 165 Q CA -0.021 55.553 55.803 -0.381 0.000 0.903 165 Q CB 0.710 29.210 28.738 -0.396 0.000 1.195 165 Q HN 0.347 nan 8.270 nan 0.000 0.386 166 D N 1.593 121.868 120.400 -0.209 0.000 2.362 166 D HA -0.050 4.590 4.640 -0.000 0.000 0.238 166 D C -0.143 176.110 176.300 -0.078 0.000 1.212 166 D CA 0.461 54.398 54.000 -0.106 0.000 0.902 166 D CB 0.768 41.515 40.800 -0.090 0.000 1.180 166 D HN 0.712 nan 8.370 nan 0.000 0.445 167 S N 0.845 116.520 115.700 -0.043 0.000 2.622 167 S HA 0.187 4.657 4.470 -0.000 0.000 0.236 167 S C 0.434 175.021 174.600 -0.022 0.000 0.956 167 S CA -0.251 57.935 58.200 -0.023 0.000 0.971 167 S CB 0.446 63.642 63.200 -0.007 0.000 0.782 167 S HN 0.472 nan 8.310 nan 0.000 0.468 168 K N 0.555 120.934 120.400 -0.035 0.000 3.060 168 K HA 0.196 4.516 4.320 -0.000 0.000 0.250 168 K C 0.239 176.814 176.600 -0.043 0.000 2.263 168 K CA 0.100 56.369 56.287 -0.030 0.000 1.402 168 K CB -0.561 31.926 32.500 -0.020 0.000 2.541 168 K HN -0.057 nan 8.250 nan 0.000 0.469 169 D N 1.692 122.067 120.400 -0.043 0.000 2.265 169 D HA -0.060 4.580 4.640 -0.000 0.000 0.208 169 D C -0.130 176.128 176.300 -0.070 0.000 0.977 169 D CA 1.492 55.465 54.000 -0.044 0.000 0.871 169 D CB -0.052 40.730 40.800 -0.029 0.000 0.925 169 D HN 0.227 nan 8.370 nan 0.000 0.485 170 S N -1.527 114.116 115.700 -0.095 0.000 3.445 170 S HA -0.228 4.242 4.470 -0.000 0.000 0.319 170 S C 0.901 175.415 174.600 -0.144 0.000 1.209 170 S CA 0.977 59.101 58.200 -0.126 0.000 0.934 170 S CB -2.217 60.914 63.200 -0.116 0.000 0.999 170 S HN 0.566 nan 8.310 nan 0.000 0.582 171 T N -1.518 112.932 114.554 -0.172 0.000 3.367 171 T HA 0.721 5.071 4.350 -0.000 0.000 0.330 171 T C -0.065 174.268 174.700 -0.612 0.000 1.269 171 T CA -0.206 61.785 62.100 -0.181 0.000 0.912 171 T CB 0.392 69.233 68.868 -0.045 0.000 2.087 171 T HN 0.238 nan 8.240 nan 0.000 0.562 172 Y N -1.588 118.535 120.300 -0.296 0.000 2.689 172 Y HA 0.604 5.154 4.550 -0.000 0.000 0.333 172 Y C -0.516 175.141 175.900 -0.405 0.000 1.208 172 Y CA -1.020 56.801 58.100 -0.465 0.000 1.055 172 Y CB 2.173 40.083 38.460 -0.918 0.000 1.304 172 Y HN 0.798 nan 8.280 nan 0.000 0.455 173 S N 1.622 117.345 115.700 0.038 0.000 2.550 173 S HA 0.793 5.263 4.470 -0.000 0.000 0.270 173 S C -1.409 173.351 174.600 0.267 0.000 1.145 173 S CA -0.817 57.501 58.200 0.197 0.000 0.852 173 S CB 2.394 65.645 63.200 0.085 0.000 1.119 173 S HN 0.631 nan 8.310 nan 0.000 0.465 174 M N 1.684 121.440 119.600 0.261 0.000 2.755 174 M HA 0.723 5.203 4.480 -0.000 0.000 0.273 174 M C -1.845 174.485 176.300 0.050 0.000 1.278 174 M CA -0.387 54.926 55.300 0.021 0.000 0.819 174 M CB 2.175 34.709 32.600 -0.111 0.000 1.694 174 M HN 0.745 nan 8.290 nan 0.000 0.460 175 S N 1.148 116.836 115.700 -0.020 0.000 2.566 175 S HA 0.605 5.075 4.470 -0.000 0.000 0.273 175 S C -1.746 172.892 174.600 0.063 0.000 1.157 175 S CA -0.512 57.834 58.200 0.244 0.000 0.938 175 S CB 1.944 65.380 63.200 0.393 0.000 1.087 175 S HN 0.739 nan 8.310 nan 0.000 0.474 176 S N 2.243 118.038 115.700 0.158 0.000 2.473 176 S HA 0.770 5.240 4.470 -0.000 0.000 0.307 176 S C -0.969 173.822 174.600 0.319 0.000 1.094 176 S CA -0.287 58.047 58.200 0.223 0.000 1.070 176 S CB 1.480 64.873 63.200 0.321 0.000 1.019 176 S HN 0.805 nan 8.310 nan 0.000 0.480 177 T N 4.738 119.375 114.554 0.139 0.000 2.864 177 T HA 0.419 4.769 4.350 -0.000 0.000 0.299 177 T C -1.094 173.440 174.700 -0.278 0.000 1.011 177 T CA -0.342 61.714 62.100 -0.073 0.000 0.975 177 T CB 0.822 69.654 68.868 -0.060 0.000 0.962 177 T HN 0.501 nan 8.240 nan 0.000 0.448 178 L N 4.051 124.874 121.223 -0.667 0.000 2.272 178 L HA 0.723 5.063 4.340 -0.000 0.000 0.289 178 L C -0.087 176.514 176.870 -0.449 0.000 1.032 178 L CA 0.205 54.605 54.840 -0.733 0.000 0.810 178 L CB 1.524 42.792 42.059 -1.317 0.000 1.205 178 L HN 0.550 nan 8.230 nan 0.000 0.422 179 T N 6.202 120.590 114.554 -0.276 0.000 2.864 179 T HA 0.712 5.062 4.350 -0.000 0.000 0.299 179 T C -0.826 173.793 174.700 -0.135 0.000 1.011 179 T CA -0.377 61.600 62.100 -0.204 0.000 0.975 179 T CB 0.084 68.859 68.868 -0.155 0.000 0.962 179 T HN 0.454 nan 8.240 nan 0.000 0.448 180 L N 2.882 124.034 121.223 -0.118 0.000 2.279 180 L HA 0.735 5.075 4.340 -0.000 0.000 0.262 180 L C 0.962 177.817 176.870 -0.024 0.000 1.019 180 L CA -1.221 53.599 54.840 -0.033 0.000 0.823 180 L CB 0.685 42.771 42.059 0.044 0.000 1.358 180 L HN 0.517 nan 8.230 nan 0.000 0.432 181 T N -2.764 111.803 114.554 0.022 0.000 2.802 181 T HA 0.100 4.450 4.350 -0.000 0.000 0.305 181 T C 0.877 175.611 174.700 0.056 0.000 1.053 181 T CA -0.455 61.659 62.100 0.024 0.000 1.058 181 T CB 0.813 69.705 68.868 0.039 0.000 0.988 181 T HN 0.720 nan 8.240 nan 0.000 0.539 182 K N 0.427 120.850 120.400 0.039 0.000 2.057 182 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 182 K C 1.905 178.595 176.600 0.151 0.000 1.050 182 K CA 1.833 58.168 56.287 0.079 0.000 0.935 182 K CB -0.405 32.118 32.500 0.039 0.000 0.715 182 K HN 0.828 nan 8.250 nan 0.000 0.439 183 D N 0.695 121.153 120.400 0.096 0.000 2.108 183 D HA -0.259 4.381 4.640 -0.000 0.000 0.190 183 D C 1.872 178.235 176.300 0.104 0.000 0.995 183 D CA 1.991 56.039 54.000 0.081 0.000 0.834 183 D CB -0.192 40.638 40.800 0.050 0.000 0.967 183 D HN 0.234 nan 8.370 nan 0.000 0.446 184 E N -1.145 119.133 120.200 0.130 0.000 2.070 184 E HA -0.260 4.090 4.350 -0.000 0.000 0.197 184 E C 2.103 178.887 176.600 0.307 0.000 1.004 184 E CA 1.465 57.977 56.400 0.186 0.000 0.805 184 E CB -0.843 28.974 29.700 0.196 0.000 0.744 184 E HN 0.637 nan 8.360 nan 0.000 0.451 185 Y N 1.354 121.761 120.300 0.178 0.000 2.128 185 Y HA -0.180 4.370 4.550 -0.000 0.000 0.284 185 Y C 1.892 177.933 175.900 0.235 0.000 1.154 185 Y CA 2.202 60.443 58.100 0.236 0.000 1.149 185 Y CB -0.127 38.379 38.460 0.078 0.000 0.976 185 Y HN 0.048 nan 8.280 nan 0.000 0.505 186 E N 0.444 120.717 120.200 0.123 0.000 2.265 186 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 186 E C 1.600 178.141 176.600 -0.099 0.000 0.996 186 E CA 0.845 57.222 56.400 -0.038 0.000 0.832 186 E CB -0.371 29.377 29.700 0.079 0.000 0.756 186 E HN 0.455 nan 8.360 nan 0.000 0.491 187 R N 0.709 121.147 120.500 -0.104 0.000 2.541 187 R HA 0.021 4.361 4.340 -0.000 0.000 0.245 187 R C -0.613 175.323 176.300 -0.606 0.000 1.154 187 R CA 0.326 56.251 56.100 -0.292 0.000 1.179 187 R CB -0.188 29.926 30.300 -0.311 0.000 1.189 187 R HN 0.189 nan 8.270 nan 0.000 0.526 188 H N -2.063 116.942 119.070 -0.108 0.000 3.024 188 H HA 0.208 4.764 4.556 -0.000 0.000 0.324 188 H C -1.423 173.760 175.328 -0.242 0.000 1.347 188 H CA -0.845 55.099 56.048 -0.172 0.000 1.182 188 H CB 1.153 30.789 29.762 -0.209 0.000 1.889 188 H HN 0.090 nan 8.280 nan 0.000 0.528 189 N N 1.144 119.751 118.700 -0.155 0.000 2.454 189 N HA 0.476 5.216 4.740 -0.000 0.000 0.291 189 N C -1.782 173.509 175.510 -0.364 0.000 1.079 189 N CA -0.013 52.894 53.050 -0.237 0.000 0.893 189 N CB 1.235 39.632 38.487 -0.150 0.000 1.512 189 N HN 0.878 nan 8.380 nan 0.000 0.497 190 S N 1.648 117.000 115.700 -0.581 0.000 2.649 190 S HA -0.074 4.396 4.470 -0.000 0.000 0.801 190 S C -1.507 172.555 174.600 -0.897 0.000 0.738 190 S CA -0.617 57.250 58.200 -0.556 0.000 1.608 190 S CB -1.467 61.525 63.200 -0.347 0.000 1.158 190 S HN 0.646 nan 8.310 nan 0.000 0.320 191 Y N 2.097 122.253 120.300 -0.240 0.000 2.673 191 Y HA 0.332 4.882 4.550 -0.000 0.000 0.278 191 Y C 1.360 177.371 175.900 0.184 0.000 1.127 191 Y CA 1.009 59.127 58.100 0.030 0.000 1.261 191 Y CB -0.233 38.328 38.460 0.169 0.000 1.412 191 Y HN 1.473 nan 8.280 nan 0.000 0.496 192 T N -0.492 114.170 114.554 0.181 0.000 0.877 192 T HA -0.275 4.075 4.350 -0.000 0.000 0.737 192 T C -0.587 174.069 174.700 -0.073 0.000 0.986 192 T CA 0.043 62.177 62.100 0.058 0.000 3.897 192 T CB -1.851 67.004 68.868 -0.022 0.000 2.204 192 T HN 0.538 nan 8.240 nan 0.000 0.386 193 c N 4.657 123.090 118.600 -0.279 0.000 2.223 193 c HA 0.603 5.173 4.570 -0.000 0.000 0.324 193 c C 0.487 174.332 174.090 -0.409 0.000 1.196 193 c CA -0.437 55.442 56.329 -0.750 0.000 1.628 193 c CB -0.279 41.833 42.510 -0.663 0.000 2.229 193 c HN 0.969 nan 8.230 nan 0.000 0.486 194 E N 4.204 124.173 120.200 -0.385 0.000 2.114 194 E HA 0.593 4.943 4.350 -0.000 0.000 0.266 194 E C -0.512 175.965 176.600 -0.204 0.000 0.896 194 E CA -0.212 56.054 56.400 -0.224 0.000 0.750 194 E CB 1.285 30.893 29.700 -0.154 0.000 1.121 194 E HN 0.883 nan 8.360 nan 0.000 0.413 195 A N 3.686 126.407 122.820 -0.165 0.000 2.249 195 A HA 0.337 4.657 4.320 -0.000 0.000 0.314 195 A C -0.104 177.437 177.584 -0.071 0.000 1.290 195 A CA -0.558 51.396 52.037 -0.139 0.000 0.893 195 A CB 0.934 19.834 19.000 -0.167 0.000 1.165 195 A HN 0.555 nan 8.150 nan 0.000 0.530 196 T N 3.020 117.546 114.554 -0.047 0.000 3.471 196 T HA 0.186 4.536 4.350 -0.000 0.000 0.355 196 T C -0.429 174.302 174.700 0.052 0.000 1.775 196 T CA 0.187 62.284 62.100 -0.006 0.000 1.305 196 T CB -0.892 67.971 68.868 -0.008 0.000 1.171 196 T HN 0.645 nan 8.240 nan 0.000 0.776 197 H N 2.603 121.630 119.070 -0.072 0.000 2.597 197 H HA 0.386 4.942 4.556 -0.000 0.000 0.303 197 H C -0.157 175.165 175.328 -0.008 0.000 1.057 197 H CA -1.383 54.632 56.048 -0.056 0.000 1.261 197 H CB 0.471 30.173 29.762 -0.101 0.000 1.397 197 H HN 0.034 nan 8.280 nan 0.000 0.461 198 K N 3.810 124.123 120.400 -0.145 0.000 1.916 198 K HA 0.032 4.352 4.320 -0.000 0.000 0.229 198 K C 0.773 177.173 176.600 -0.334 0.000 1.141 198 K CA 0.796 56.975 56.287 -0.179 0.000 1.235 198 K CB -0.322 32.134 32.500 -0.072 0.000 1.022 198 K HN 0.801 nan 8.250 nan 0.000 0.309 199 T N -1.830 112.562 114.554 -0.270 0.000 3.647 199 T HA 0.075 4.425 4.350 -0.000 0.000 0.301 199 T C -0.093 174.556 174.700 -0.084 0.000 0.876 199 T CA -0.239 61.743 62.100 -0.197 0.000 1.051 199 T CB 0.070 68.772 68.868 -0.277 0.000 1.154 199 T HN 0.255 nan 8.240 nan 0.000 0.547 200 S N 1.688 117.347 115.700 -0.069 0.000 2.549 200 S HA 0.498 4.968 4.470 -0.000 0.000 0.297 200 S C 1.170 175.755 174.600 -0.026 0.000 1.115 200 S CA 0.036 58.221 58.200 -0.026 0.000 1.059 200 S CB 1.717 64.915 63.200 -0.003 0.000 1.046 200 S HN 0.583 nan 8.310 nan 0.000 0.506 201 T N -0.904 113.641 114.554 -0.016 0.000 3.148 201 T HA 0.097 4.447 4.350 -0.000 0.000 0.253 201 T C 0.347 175.040 174.700 -0.013 0.000 1.134 201 T CA -0.164 61.927 62.100 -0.014 0.000 1.051 201 T CB -0.398 68.464 68.868 -0.010 0.000 0.959 201 T HN 0.454 nan 8.240 nan 0.000 0.525 202 S N 0.724 116.417 115.700 -0.012 0.000 2.789 202 S HA 0.533 5.003 4.470 -0.000 0.000 0.286 202 S C -3.202 171.389 174.600 -0.015 0.000 1.153 202 S CA -1.518 56.674 58.200 -0.013 0.000 1.084 202 S CB 1.148 64.342 63.200 -0.010 0.000 1.036 202 S HN -0.033 nan 8.310 nan 0.000 0.484 203 P HA -0.007 nan 4.420 nan 0.000 0.255 203 P C -0.256 177.024 177.300 -0.033 0.000 1.151 203 P CA -0.013 63.071 63.100 -0.027 0.000 0.767 203 P CB -0.001 31.679 31.700 -0.033 0.000 0.736 204 I N 6.117 126.667 120.570 -0.033 0.000 2.494 204 I HA 0.049 4.218 4.170 -0.000 0.000 0.289 204 I C -0.603 175.475 176.117 -0.065 0.000 1.106 204 I CA 0.229 61.506 61.300 -0.038 0.000 1.369 204 I CB -0.007 37.978 38.000 -0.025 0.000 1.410 204 I HN -0.010 nan 8.210 nan 0.000 0.523 205 V N 7.996 127.875 119.914 -0.058 0.000 2.628 205 V HA 0.598 4.718 4.120 -0.000 0.000 0.306 205 V C -0.068 175.992 176.094 -0.056 0.000 1.045 205 V CA -0.920 61.336 62.300 -0.073 0.000 0.905 205 V CB 1.869 33.655 31.823 -0.062 0.000 0.997 205 V HN 0.534 nan 8.190 nan 0.000 0.436 206 K N 2.323 122.686 120.400 -0.062 0.000 2.427 206 K HA 0.788 5.108 4.320 -0.000 0.000 0.252 206 K C -1.128 175.497 176.600 0.042 0.000 0.931 206 K CA -0.425 55.852 56.287 -0.017 0.000 0.793 206 K CB 2.451 34.934 32.500 -0.029 0.000 1.211 206 K HN 0.763 nan 8.250 nan 0.000 0.426 207 S N 1.254 117.003 115.700 0.081 0.000 2.685 207 S HA 0.784 5.254 4.470 -0.000 0.000 0.282 207 S C -1.273 173.452 174.600 0.208 0.000 1.159 207 S CA -0.834 57.434 58.200 0.113 0.000 0.833 207 S CB 1.216 64.405 63.200 -0.019 0.000 1.151 207 S HN 0.559 nan 8.310 nan 0.000 0.485 208 F N -0.726 119.282 119.950 0.098 0.000 2.745 208 F HA 0.767 5.294 4.527 -0.000 0.000 0.316 208 F C -1.538 174.325 175.800 0.105 0.000 1.155 208 F CA -1.153 56.900 58.000 0.087 0.000 0.937 208 F CB 0.587 39.646 39.000 0.098 0.000 1.361 208 F HN 0.439 nan 8.300 nan 0.000 0.472 209 N N 0.330 119.100 118.700 0.118 0.000 2.370 209 N HA 0.455 5.195 4.740 -0.000 0.000 0.303 209 N C 0.242 175.849 175.510 0.161 0.000 1.103 209 N CA -1.021 52.033 53.050 0.006 0.000 0.848 209 N CB 1.940 40.442 38.487 0.026 0.000 1.235 209 N HN 0.481 nan 8.380 nan 0.000 0.496 210 R N 0.610 121.137 120.500 0.046 0.000 2.285 210 R HA 0.073 4.413 4.340 -0.000 0.000 0.213 210 R C -0.318 176.038 176.300 0.092 0.000 1.068 210 R CA 0.943 57.094 56.100 0.086 0.000 1.004 210 R CB -0.541 29.714 30.300 -0.076 0.000 0.873 210 R HN 0.718 nan 8.270 nan 0.000 0.467 211 N N 0.000 118.741 118.700 0.068 0.000 1.763 211 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 211 N CA 0.000 53.084 53.050 0.057 0.000 0.885 211 N CB 0.000 38.501 38.487 0.024 0.000 1.341 211 N HN 0.000 nan 8.380 nan 0.000 0.667