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 2jel_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLAQSGPE LVRPGVSVKI ScKGSGYTFT TYAMHWVKQS HAKSLEWIGL DATA SEQUENCE ITYSGYTNYN QKFKGKATMT VDKSSSTAYM ELTSEDSAIY YcARVMGEQF DATA SEQUENCE DVWGAGTTVI VSSAATTPPS VYPLAPGSGG XXQGNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLAA XXDLYTLSSS VTVPSSXXPR DATA SEQUENCE XPSETVTcNV AHPASSTKVD KKIAPG 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.033 176.000 0.055 0.000 1.003 1 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 1 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 2 V N 2.264 122.215 119.914 0.062 0.000 2.508 2 V HA 0.522 4.641 4.120 -0.001 0.000 0.281 2 V C 0.186 176.323 176.094 0.073 0.000 1.041 2 V CA 1.050 63.410 62.300 0.100 0.000 1.016 2 V CB 0.435 32.272 31.823 0.023 0.000 0.984 2 V HN 1.052 nan 8.190 nan 0.000 0.478 3 Q N 4.750 124.623 119.800 0.121 0.000 2.472 3 Q HA 0.690 5.029 4.340 -0.001 0.000 0.281 3 Q C -1.989 174.082 176.000 0.119 0.000 0.997 3 Q CA -1.012 54.842 55.803 0.084 0.000 0.828 3 Q CB 2.085 30.858 28.738 0.058 0.000 1.443 3 Q HN 0.520 nan 8.270 nan 0.000 0.390 4 L N 1.768 123.040 121.223 0.082 0.000 2.316 4 L HA 0.805 5.144 4.340 -0.001 0.000 0.280 4 L C -0.676 176.227 176.870 0.055 0.000 1.006 4 L CA -0.877 54.008 54.840 0.076 0.000 0.836 4 L CB 1.743 43.822 42.059 0.033 0.000 1.221 4 L HN 0.854 nan 8.230 nan 0.000 0.418 5 A N 4.359 127.204 122.820 0.042 0.000 2.260 5 A HA 0.611 4.930 4.320 -0.001 0.000 0.308 5 A C -0.317 177.291 177.584 0.039 0.000 1.254 5 A CA -0.401 51.657 52.037 0.035 0.000 0.874 5 A CB 0.648 19.659 19.000 0.019 0.000 1.153 5 A HN 0.730 nan 8.150 nan 0.000 0.527 6 Q N 1.117 120.951 119.800 0.057 0.000 2.204 6 Q HA 0.501 4.841 4.340 -0.001 0.000 0.254 6 Q C -0.091 175.951 176.000 0.071 0.000 0.981 6 Q CA -0.768 55.085 55.803 0.082 0.000 0.897 6 Q CB 1.611 30.415 28.738 0.110 0.000 1.273 6 Q HN 0.779 nan 8.270 nan 0.000 0.464 7 S N -0.066 115.686 115.700 0.087 0.000 2.600 7 S HA 0.304 4.773 4.470 -0.001 0.000 0.265 7 S C 0.360 174.989 174.600 0.050 0.000 1.325 7 S CA -0.554 57.685 58.200 0.065 0.000 1.002 7 S CB 0.494 63.740 63.200 0.075 0.000 0.921 7 S HN 0.706 nan 8.310 nan 0.000 0.554 8 G N 0.582 109.401 108.800 0.031 0.000 2.653 8 G HA2 0.440 4.399 3.960 -0.001 0.000 0.265 8 G HA3 0.440 4.399 3.960 -0.001 0.000 0.265 8 G C -2.806 172.103 174.900 0.015 0.000 1.237 8 G CA -1.322 43.787 45.100 0.016 0.000 0.946 8 G HN 0.420 nan 8.290 nan 0.000 0.522 9 P HA 0.147 nan 4.420 nan 0.000 0.267 9 P C -0.504 176.797 177.300 0.001 0.000 1.200 9 P CA 0.334 63.432 63.100 -0.003 0.000 0.772 9 P CB 0.654 32.337 31.700 -0.028 0.000 0.855 10 E N 1.458 121.665 120.200 0.013 0.000 2.248 10 E HA 0.427 4.777 4.350 -0.001 0.000 0.267 10 E C -1.246 175.367 176.600 0.023 0.000 0.877 10 E CA -0.804 55.605 56.400 0.015 0.000 0.759 10 E CB 2.332 32.043 29.700 0.018 0.000 1.182 10 E HN 0.195 nan 8.360 nan 0.000 0.418 11 L N 3.829 125.068 121.223 0.027 0.000 2.343 11 L HA 0.455 4.794 4.340 -0.001 0.000 0.278 11 L C -1.073 175.837 176.870 0.067 0.000 0.996 11 L CA -0.817 54.056 54.840 0.055 0.000 0.831 11 L CB 1.361 43.455 42.059 0.058 0.000 1.232 11 L HN 0.333 nan 8.230 nan 0.000 0.413 12 V N 2.663 122.623 119.914 0.077 0.000 3.007 12 V HA 0.733 4.852 4.120 -0.001 0.000 0.311 12 V C -0.370 175.767 176.094 0.071 0.000 1.120 12 V CA -1.058 61.278 62.300 0.060 0.000 0.980 12 V CB 1.736 33.579 31.823 0.033 0.000 1.033 12 V HN 0.902 nan 8.190 nan 0.000 0.429 13 R N 1.711 122.242 120.500 0.052 0.000 2.560 13 R HA 0.639 4.979 4.340 -0.001 0.000 0.270 13 R C -2.681 173.639 176.300 0.034 0.000 1.074 13 R CA -1.530 54.597 56.100 0.045 0.000 1.140 13 R CB -0.007 30.311 30.300 0.031 0.000 1.073 13 R HN 0.487 nan 8.270 nan 0.000 0.527 14 P HA 0.013 nan 4.420 nan 0.000 0.267 14 P C 0.532 177.840 177.300 0.013 0.000 1.200 14 P CA 1.174 64.288 63.100 0.024 0.000 0.772 14 P CB 0.755 32.467 31.700 0.020 0.000 0.855 15 G N 0.078 108.883 108.800 0.009 0.000 2.299 15 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.237 15 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.237 15 G C 0.419 175.315 174.900 -0.006 0.000 1.027 15 G CA 0.355 45.455 45.100 -0.000 0.000 0.619 15 G HN 0.670 nan 8.290 nan 0.000 0.513 16 V N -0.600 119.312 119.914 -0.004 0.000 3.781 16 V HA 0.913 5.032 4.120 -0.001 0.000 0.271 16 V C 0.616 176.697 176.094 -0.021 0.000 0.951 16 V CA 0.672 62.965 62.300 -0.011 0.000 0.896 16 V CB 1.139 32.958 31.823 -0.006 0.000 1.224 16 V HN 1.899 nan 8.190 nan 0.000 0.403 17 S N -0.921 114.761 115.700 -0.030 0.000 2.579 17 S HA 0.843 5.312 4.470 -0.001 0.000 0.272 17 S C -0.813 173.755 174.600 -0.054 0.000 1.141 17 S CA -0.128 58.042 58.200 -0.049 0.000 0.843 17 S CB 1.209 64.374 63.200 -0.058 0.000 1.122 17 S HN 2.113 nan 8.310 nan 0.000 0.468 18 V N -1.472 118.395 119.914 -0.078 0.000 3.040 18 V HA 0.807 4.926 4.120 -0.001 0.000 0.312 18 V C -0.850 175.180 176.094 -0.106 0.000 1.115 18 V CA -0.939 61.314 62.300 -0.078 0.000 0.998 18 V CB 1.806 33.585 31.823 -0.074 0.000 1.042 18 V HN 1.145 nan 8.190 nan 0.000 0.433 19 K N 2.846 123.199 120.400 -0.077 0.000 2.483 19 K HA 0.641 4.960 4.320 -0.001 0.000 0.256 19 K C -1.195 175.403 176.600 -0.003 0.000 0.961 19 K CA -0.676 55.569 56.287 -0.069 0.000 0.873 19 K CB 1.450 33.909 32.500 -0.068 0.000 1.107 19 K HN 0.825 nan 8.250 nan 0.000 0.432 20 I N 2.820 123.361 120.570 -0.049 0.000 2.532 20 I HA 0.139 4.308 4.170 -0.001 0.000 0.292 20 I C 0.333 176.553 176.117 0.173 0.000 1.014 20 I CA -0.361 60.958 61.300 0.032 0.000 1.340 20 I CB 1.697 39.673 38.000 -0.041 0.000 1.422 20 I HN 0.637 nan 8.210 nan 0.000 0.528 21 S N 3.992 119.810 115.700 0.197 0.000 2.566 21 S HA 0.602 5.071 4.470 -0.001 0.000 0.298 21 S C -0.826 173.854 174.600 0.134 0.000 1.083 21 S CA -0.800 57.449 58.200 0.081 0.000 0.978 21 S CB 1.919 65.138 63.200 0.032 0.000 1.073 21 S HN 0.777 nan 8.310 nan 0.000 0.491 22 c N 3.138 121.766 118.600 0.048 0.000 2.660 22 c HA 0.602 5.172 4.570 -0.001 0.000 0.336 22 c C -0.546 173.529 174.090 -0.025 0.000 1.058 22 c CA -0.533 55.827 56.329 0.051 0.000 1.368 22 c CB -0.411 42.104 42.510 0.009 0.000 1.884 22 c HN 1.074 nan 8.230 nan 0.000 0.454 23 K N 3.816 124.189 120.400 -0.045 0.000 2.227 23 K HA 0.614 4.933 4.320 -0.001 0.000 0.280 23 K C 0.362 176.952 176.600 -0.016 0.000 1.041 23 K CA -0.045 56.185 56.287 -0.095 0.000 0.905 23 K CB 1.117 33.552 32.500 -0.109 0.000 1.068 23 K HN 0.900 nan 8.250 nan 0.000 0.470 24 G N 1.719 110.506 108.800 -0.022 0.000 2.343 24 G HA2 0.431 4.391 3.960 -0.001 0.000 0.319 24 G HA3 0.431 4.391 3.960 -0.001 0.000 0.319 24 G C -1.020 173.817 174.900 -0.104 0.000 1.126 24 G CA -0.506 44.674 45.100 0.134 0.000 0.889 24 G HN 0.628 nan 8.290 nan 0.000 0.457 25 S N 0.126 115.816 115.700 -0.016 0.000 2.556 25 S HA 0.728 5.197 4.470 -0.001 0.000 0.271 25 S C 0.478 175.095 174.600 0.029 0.000 1.135 25 S CA 0.107 58.252 58.200 -0.091 0.000 0.858 25 S CB 1.732 64.903 63.200 -0.049 0.000 1.114 25 S HN 2.373 nan 8.310 nan 0.000 0.468 26 G N 0.293 109.086 108.800 -0.011 0.000 2.157 26 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.239 26 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.239 26 G C -0.326 174.679 174.900 0.175 0.000 0.982 26 G CA 0.788 45.938 45.100 0.084 0.000 0.650 26 G HN 2.170 nan 8.290 nan 0.000 0.527 27 Y N -2.708 117.604 120.300 0.020 0.000 2.750 27 Y HA 0.689 5.238 4.550 -0.001 0.000 0.335 27 Y C -0.163 175.804 175.900 0.113 0.000 1.252 27 Y CA -0.900 57.224 58.100 0.040 0.000 1.064 27 Y CB 0.247 38.670 38.460 -0.062 0.000 1.321 27 Y HN 0.166 nan 8.280 nan 0.000 0.451 28 T N 3.525 118.204 114.554 0.210 0.000 2.738 28 T HA 0.101 4.450 4.350 -0.001 0.000 0.294 28 T C 0.525 175.365 174.700 0.232 0.000 0.914 28 T CA -0.079 62.114 62.100 0.155 0.000 1.052 28 T CB -0.117 68.875 68.868 0.207 0.000 0.897 28 T HN 0.619 nan 8.240 nan 0.000 0.522 29 F N 4.017 123.863 119.950 -0.173 0.000 2.065 29 F HA -0.206 4.320 4.527 -0.001 0.000 0.298 29 F C 2.628 178.552 175.800 0.207 0.000 1.112 29 F CA 2.193 60.160 58.000 -0.056 0.000 1.212 29 F CB -0.673 38.251 39.000 -0.127 0.000 0.975 29 F HN 0.604 nan 8.300 nan 0.000 0.476 30 T N -3.681 110.984 114.554 0.184 0.000 3.163 30 T HA -0.050 4.300 4.350 -0.001 0.000 0.260 30 T C 1.519 176.285 174.700 0.109 0.000 1.156 30 T CA 1.253 63.427 62.100 0.124 0.000 1.072 30 T CB -0.720 68.281 68.868 0.223 0.000 0.937 30 T HN 0.261 nan 8.240 nan 0.000 0.528 31 T N 0.260 114.900 114.554 0.143 0.000 3.044 31 T HA 0.210 4.559 4.350 -0.001 0.000 0.255 31 T C -0.392 174.187 174.700 -0.202 0.000 1.073 31 T CA 0.352 62.442 62.100 -0.016 0.000 1.125 31 T CB -0.107 68.768 68.868 0.013 0.000 0.908 31 T HN 0.488 nan 8.240 nan 0.000 0.480 32 Y N 0.945 121.252 120.300 0.012 0.000 2.377 32 Y HA 0.693 5.242 4.550 -0.001 0.000 0.339 32 Y C 0.314 176.160 175.900 -0.090 0.000 1.011 32 Y CA -1.922 56.152 58.100 -0.043 0.000 1.093 32 Y CB 0.863 39.282 38.460 -0.068 0.000 1.201 32 Y HN 0.020 nan 8.280 nan 0.000 0.455 33 A N 2.871 125.750 122.820 0.099 0.000 2.332 33 A HA 0.605 4.924 4.320 -0.001 0.000 0.258 33 A C -0.504 177.166 177.584 0.144 0.000 1.087 33 A CA -0.502 51.604 52.037 0.114 0.000 0.802 33 A CB 0.422 19.555 19.000 0.221 0.000 1.042 33 A HN 0.725 nan 8.150 nan 0.000 0.489 34 M N 1.693 121.360 119.600 0.113 0.000 2.167 34 M HA 0.356 4.835 4.480 -0.001 0.000 0.333 34 M C -0.696 175.668 176.300 0.105 0.000 1.030 34 M CA 0.121 55.450 55.300 0.048 0.000 0.963 34 M CB 0.662 33.255 32.600 -0.012 0.000 1.589 34 M HN 0.762 nan 8.290 nan 0.000 0.431 35 H N 2.473 121.444 119.070 -0.164 0.000 2.573 35 H HA 0.426 4.981 4.556 -0.001 0.000 0.351 35 H C -1.508 173.568 175.328 -0.420 0.000 1.163 35 H CA -0.579 55.426 56.048 -0.072 0.000 1.205 35 H CB 1.443 31.376 29.762 0.285 0.000 1.605 35 H HN 0.677 nan 8.280 nan 0.000 0.525 36 W N 1.448 122.654 121.300 -0.155 0.000 2.656 36 W HA 0.464 5.124 4.660 -0.001 0.000 0.327 36 W C -0.970 175.419 176.519 -0.217 0.000 1.041 36 W CA -0.464 56.779 57.345 -0.169 0.000 1.229 36 W CB 1.591 30.942 29.460 -0.182 0.000 1.397 36 W HN 0.156 nan 8.180 nan 0.000 0.479 37 V N 2.910 122.906 119.914 0.137 0.000 2.735 37 V HA 0.493 4.612 4.120 -0.001 0.000 0.310 37 V C -0.439 175.788 176.094 0.221 0.000 1.061 37 V CA -1.589 60.795 62.300 0.141 0.000 0.913 37 V CB 1.778 33.697 31.823 0.160 0.000 1.005 37 V HN 0.433 nan 8.190 nan 0.000 0.428 38 K N 2.942 123.398 120.400 0.093 0.000 2.221 38 K HA 0.613 4.932 4.320 -0.001 0.000 0.258 38 K C -0.888 175.729 176.600 0.029 0.000 0.944 38 K CA -0.615 55.635 56.287 -0.062 0.000 0.823 38 K CB 1.874 34.303 32.500 -0.119 0.000 1.113 38 K HN 0.785 nan 8.250 nan 0.000 0.431 39 Q N 2.896 122.668 119.800 -0.046 0.000 2.401 39 Q HA 0.231 4.570 4.340 -0.001 0.000 0.260 39 Q C -1.508 174.483 176.000 -0.015 0.000 1.034 39 Q CA -0.387 55.444 55.803 0.047 0.000 0.737 39 Q CB 1.687 30.526 28.738 0.169 0.000 1.227 39 Q HN 0.596 nan 8.270 nan 0.000 0.488 40 S N 0.864 116.585 115.700 0.035 0.000 2.704 40 S HA 0.267 4.737 4.470 -0.001 0.000 0.305 40 S C 0.779 175.447 174.600 0.115 0.000 1.107 40 S CA -0.497 57.750 58.200 0.079 0.000 0.993 40 S CB 0.740 64.001 63.200 0.102 0.000 1.110 40 S HN 0.877 nan 8.310 nan 0.000 0.534 41 H N 1.530 120.623 119.070 0.039 0.000 2.403 41 H HA 0.134 4.690 4.556 -0.001 0.000 0.298 41 H C 1.933 177.289 175.328 0.048 0.000 1.059 41 H CA 1.468 57.542 56.048 0.044 0.000 1.363 41 H CB -1.063 28.727 29.762 0.047 0.000 1.410 41 H HN 0.578 nan 8.280 nan 0.000 0.528 42 A N 1.233 123.609 122.820 -0.741 0.000 1.903 42 A HA -0.156 4.164 4.320 -0.001 0.000 0.219 42 A C 1.051 178.503 177.584 -0.221 0.000 1.191 42 A CA 1.956 53.649 52.037 -0.573 0.000 0.638 42 A CB -0.229 18.617 19.000 -0.257 0.000 0.823 42 A HN 0.482 nan 8.150 nan 0.000 0.451 43 K N -1.803 118.542 120.400 -0.092 0.000 2.335 43 K HA 0.195 4.515 4.320 -0.001 0.000 0.341 43 K C 0.206 176.829 176.600 0.039 0.000 1.578 43 K CA 0.373 56.652 56.287 -0.014 0.000 1.032 43 K CB 0.576 33.077 32.500 0.002 0.000 1.422 43 K HN 0.277 nan 8.250 nan 0.000 0.478 44 S N 0.712 116.439 115.700 0.043 0.000 3.827 44 S HA -0.264 4.205 4.470 -0.001 0.000 0.538 44 S C 0.732 175.390 174.600 0.097 0.000 0.916 44 S CA 1.197 59.437 58.200 0.067 0.000 3.392 44 S CB -0.514 62.720 63.200 0.056 0.000 2.356 44 S HN 0.535 nan 8.310 nan 0.000 0.507 45 L N 2.086 123.374 121.223 0.108 0.000 2.433 45 L HA 0.253 4.592 4.340 -0.001 0.000 0.275 45 L C 0.425 177.411 176.870 0.194 0.000 1.128 45 L CA 0.528 55.457 54.840 0.149 0.000 0.875 45 L CB -0.121 42.022 42.059 0.139 0.000 1.171 45 L HN 0.435 nan 8.230 nan 0.000 0.463 46 E N 2.458 122.792 120.200 0.223 0.000 2.272 46 E HA 0.175 4.524 4.350 -0.001 0.000 0.269 46 E C -1.574 175.204 176.600 0.296 0.000 0.877 46 E CA -0.804 55.776 56.400 0.299 0.000 0.755 46 E CB 2.494 32.421 29.700 0.379 0.000 1.192 46 E HN 0.443 nan 8.360 nan 0.000 0.422 47 W N 5.192 126.596 121.300 0.173 0.000 2.335 47 W HA 0.305 4.964 4.660 -0.001 0.000 0.306 47 W C -0.035 176.525 176.519 0.068 0.000 1.216 47 W CA -0.200 57.223 57.345 0.130 0.000 1.237 47 W CB 0.382 29.966 29.460 0.206 0.000 1.243 47 W HN 0.629 nan 8.180 nan 0.000 0.493 48 I N 4.729 124.923 120.570 -0.626 0.000 2.429 48 I HA 0.280 4.449 4.170 -0.001 0.000 0.247 48 I C 1.456 177.010 176.117 -0.938 0.000 1.099 48 I CA 1.079 61.886 61.300 -0.821 0.000 1.422 48 I CB -0.466 37.119 38.000 -0.692 0.000 1.112 48 I HN 0.583 nan 8.210 nan 0.000 0.430 49 G N 0.503 108.426 108.800 -1.462 0.000 2.321 49 G HA2 0.480 4.439 3.960 -0.001 0.000 0.296 49 G HA3 0.480 4.439 3.960 -0.001 0.000 0.296 49 G C -2.031 172.331 174.900 -0.896 0.000 1.287 49 G CA -0.531 43.701 45.100 -1.448 0.000 0.846 49 G HN 0.118 nan 8.290 nan 0.000 0.508 50 L N -1.663 119.220 121.223 -0.566 0.000 2.415 50 L HA 0.961 5.300 4.340 -0.001 0.000 0.256 50 L C -0.497 176.209 176.870 -0.273 0.000 1.010 50 L CA -0.876 53.703 54.840 -0.436 0.000 0.826 50 L CB 1.914 43.557 42.059 -0.693 0.000 1.405 50 L HN 0.972 nan 8.230 nan 0.000 0.410 51 I N -0.275 120.236 120.570 -0.098 0.000 4.425 51 I HA 0.571 4.740 4.170 -0.001 0.000 0.215 51 I C 0.359 176.518 176.117 0.069 0.000 0.887 51 I CA 0.209 61.491 61.300 -0.031 0.000 1.645 51 I CB 2.194 40.208 38.000 0.024 0.000 1.175 51 I HN 0.953 nan 8.210 nan 0.000 0.375 52 T N -2.622 111.964 114.554 0.052 0.000 3.080 52 T HA 0.114 4.463 4.350 -0.001 0.000 0.280 52 T C 0.722 175.479 174.700 0.095 0.000 0.926 52 T CA -0.073 62.015 62.100 -0.020 0.000 0.883 52 T CB -0.245 68.380 68.868 -0.404 0.000 1.194 52 T HN 0.606 nan 8.240 nan 0.000 0.541 53 Y N 3.037 123.353 120.300 0.027 0.000 2.301 53 Y HA 0.256 4.806 4.550 -0.001 0.000 0.295 53 Y C 2.320 178.258 175.900 0.065 0.000 1.126 53 Y CA 1.317 59.444 58.100 0.044 0.000 1.154 53 Y CB 0.495 38.968 38.460 0.021 0.000 1.075 53 Y HN 0.297 nan 8.280 nan 0.000 0.534 54 S N -1.632 114.129 115.700 0.102 0.000 2.526 54 S HA 0.355 4.824 4.470 -0.001 0.000 0.220 54 S C 1.561 176.212 174.600 0.086 0.000 1.017 54 S CA 0.270 58.492 58.200 0.037 0.000 0.930 54 S CB 0.414 63.722 63.200 0.180 0.000 0.856 54 S HN 0.860 nan 8.310 nan 0.000 0.497 55 G N 0.946 109.818 108.800 0.121 0.000 2.159 55 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.256 55 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.256 55 G C -0.119 174.863 174.900 0.135 0.000 0.977 55 G CA 0.241 45.410 45.100 0.115 0.000 0.652 55 G HN 0.828 nan 8.290 nan 0.000 0.531 56 Y N 2.651 122.981 120.300 0.050 0.000 2.511 56 Y HA 0.473 5.022 4.550 -0.001 0.000 0.332 56 Y C 0.846 176.750 175.900 0.007 0.000 1.177 56 Y CA 0.537 58.663 58.100 0.043 0.000 1.422 56 Y CB 0.806 39.299 38.460 0.056 0.000 1.271 56 Y HN 0.452 nan 8.280 nan 0.000 0.550 57 T N 3.377 117.501 114.554 -0.716 0.000 2.887 57 T HA 0.433 4.783 4.350 -0.001 0.000 0.288 57 T C -1.162 172.963 174.700 -0.958 0.000 1.021 57 T CA -1.104 60.556 62.100 -0.732 0.000 1.000 57 T CB 1.624 70.161 68.868 -0.552 0.000 1.034 57 T HN 0.677 nan 8.240 nan 0.000 0.467 58 N N 0.744 119.029 118.700 -0.691 0.000 2.430 58 N HA 0.424 5.163 4.740 -0.001 0.000 0.290 58 N C -2.044 173.281 175.510 -0.309 0.000 1.063 58 N CA -0.651 52.214 53.050 -0.308 0.000 0.883 58 N CB 1.014 39.505 38.487 0.008 0.000 1.465 58 N HN 0.688 nan 8.380 nan 0.000 0.493 59 Y N 0.820 121.091 120.300 -0.048 0.000 2.496 59 Y HA 0.398 4.947 4.550 -0.001 0.000 0.331 59 Y C 0.890 176.841 175.900 0.085 0.000 1.140 59 Y CA -0.908 57.145 58.100 -0.078 0.000 1.166 59 Y CB 1.028 39.463 38.460 -0.042 0.000 1.249 59 Y HN 0.476 nan 8.280 nan 0.000 0.479 60 N N 2.219 121.078 118.700 0.264 0.000 2.442 60 N HA -0.039 4.700 4.740 -0.001 0.000 0.265 60 N C 0.932 176.646 175.510 0.340 0.000 1.138 60 N CA 0.258 53.575 53.050 0.445 0.000 0.956 60 N CB 1.124 39.976 38.487 0.607 0.000 1.067 60 N HN 0.913 nan 8.380 nan 0.000 0.474 61 Q N 3.822 123.767 119.800 0.242 0.000 2.182 61 Q HA -0.301 4.038 4.340 -0.001 0.000 0.213 61 Q C 1.302 177.320 176.000 0.030 0.000 1.000 61 Q CA 1.970 57.847 55.803 0.123 0.000 0.889 61 Q CB -0.008 28.788 28.738 0.097 0.000 0.932 61 Q HN 0.722 nan 8.270 nan 0.000 0.415 62 K N -0.793 119.584 120.400 -0.038 0.000 2.211 62 K HA -0.151 4.168 4.320 -0.001 0.000 0.204 62 K C 0.734 177.019 176.600 -0.524 0.000 1.047 62 K CA 1.341 57.433 56.287 -0.326 0.000 0.935 62 K CB -0.008 32.188 32.500 -0.506 0.000 0.728 62 K HN 0.267 nan 8.250 nan 0.000 0.452 63 F N 0.793 120.765 119.950 0.037 0.000 2.653 63 F HA 0.246 4.772 4.527 -0.001 0.000 0.304 63 F C 0.298 176.038 175.800 -0.100 0.000 1.092 63 F CA -0.568 57.432 58.000 -0.000 0.000 1.279 63 F CB 0.422 39.444 39.000 0.037 0.000 1.044 63 F HN -0.332 nan 8.300 nan 0.000 0.564 64 K N 0.833 121.220 120.400 -0.021 0.000 2.448 64 K HA 0.280 4.599 4.320 -0.001 0.000 0.278 64 K C 1.249 177.735 176.600 -0.190 0.000 1.009 64 K CA 1.017 57.171 56.287 -0.221 0.000 0.995 64 K CB 0.509 32.921 32.500 -0.146 0.000 0.917 64 K HN 0.414 nan 8.250 nan 0.000 0.481 65 G N 3.059 111.699 108.800 -0.267 0.000 2.498 65 G HA2 -0.408 3.552 3.960 -0.001 0.000 0.229 65 G HA3 -0.408 3.552 3.960 -0.001 0.000 0.229 65 G C 1.225 176.050 174.900 -0.125 0.000 1.156 65 G CA 0.787 45.786 45.100 -0.168 0.000 0.680 65 G HN 0.577 nan 8.290 nan 0.000 0.512 66 K N 1.459 121.809 120.400 -0.083 0.000 2.007 66 K HA 0.560 4.879 4.320 -0.001 0.000 0.206 66 K C 1.375 177.941 176.600 -0.056 0.000 1.047 66 K CA 1.805 58.075 56.287 -0.029 0.000 0.937 66 K CB -0.234 32.304 32.500 0.063 0.000 0.718 66 K HN 1.106 nan 8.250 nan 0.000 0.438 67 A N 0.144 122.928 122.820 -0.060 0.000 2.324 67 A HA 0.549 4.868 4.320 -0.001 0.000 0.330 67 A C -1.044 176.485 177.584 -0.091 0.000 1.165 67 A CA -0.597 51.389 52.037 -0.084 0.000 0.813 67 A CB 1.490 20.467 19.000 -0.039 0.000 1.197 67 A HN 0.231 nan 8.150 nan 0.000 0.484 68 T N 3.219 117.733 114.554 -0.065 0.000 2.890 68 T HA 0.510 4.859 4.350 -0.001 0.000 0.295 68 T C -0.387 174.315 174.700 0.004 0.000 0.993 68 T CA -0.103 62.007 62.100 0.016 0.000 0.979 68 T CB 0.690 69.528 68.868 -0.050 0.000 0.967 68 T HN 0.617 nan 8.240 nan 0.000 0.441 69 M N 3.166 122.823 119.600 0.095 0.000 2.300 69 M HA 0.608 5.088 4.480 -0.001 0.000 0.348 69 M C 0.259 176.589 176.300 0.049 0.000 1.151 69 M CA -0.634 54.645 55.300 -0.035 0.000 1.046 69 M CB 1.855 34.372 32.600 -0.138 0.000 1.647 69 M HN 0.730 nan 8.290 nan 0.000 0.451 70 T N -0.563 114.059 114.554 0.112 0.000 2.841 70 T HA 0.816 5.165 4.350 -0.001 0.000 0.296 70 T C -1.172 173.692 174.700 0.273 0.000 1.166 70 T CA -0.915 61.280 62.100 0.159 0.000 1.007 70 T CB 1.993 70.933 68.868 0.121 0.000 1.253 70 T HN 0.575 nan 8.240 nan 0.000 0.511 71 V N -0.078 119.994 119.914 0.264 0.000 3.087 71 V HA 0.622 4.741 4.120 -0.001 0.000 0.306 71 V C -1.812 174.449 176.094 0.278 0.000 1.187 71 V CA -0.693 61.795 62.300 0.313 0.000 0.999 71 V CB 2.139 34.141 31.823 0.299 0.000 1.049 71 V HN 1.143 nan 8.190 nan 0.000 0.431 72 D N 4.445 125.005 120.400 0.266 0.000 2.408 72 D HA 0.329 4.968 4.640 -0.001 0.000 0.261 72 D C 0.705 177.061 176.300 0.093 0.000 1.190 72 D CA -0.432 53.675 54.000 0.178 0.000 0.910 72 D CB 1.455 42.385 40.800 0.217 0.000 1.097 72 D HN 0.595 nan 8.370 nan 0.000 0.522 73 K N 0.457 120.942 120.400 0.141 0.000 2.034 73 K HA -0.202 4.117 4.320 -0.001 0.000 0.214 73 K C 2.113 178.717 176.600 0.007 0.000 1.051 73 K CA 2.004 58.376 56.287 0.143 0.000 0.931 73 K CB -0.027 32.552 32.500 0.131 0.000 0.715 73 K HN 0.384 nan 8.250 nan 0.000 0.446 74 S N 0.927 116.629 115.700 0.003 0.000 2.374 74 S HA -0.176 4.293 4.470 -0.001 0.000 0.227 74 S C 2.000 176.555 174.600 -0.075 0.000 1.037 74 S CA 1.834 60.020 58.200 -0.024 0.000 1.024 74 S CB -0.481 62.716 63.200 -0.005 0.000 0.861 74 S HN 0.372 nan 8.310 nan 0.000 0.456 75 S N 0.073 115.715 115.700 -0.097 0.000 2.577 75 S HA 0.338 4.807 4.470 -0.001 0.000 0.219 75 S C 0.565 174.978 174.600 -0.311 0.000 0.962 75 S CA 0.177 58.293 58.200 -0.140 0.000 0.921 75 S CB -0.455 62.708 63.200 -0.061 0.000 0.789 75 S HN 0.470 nan 8.310 nan 0.000 0.497 76 S N 0.799 116.190 115.700 -0.516 0.000 3.581 76 S HA -0.132 4.337 4.470 -0.001 0.000 0.354 76 S C 0.008 173.900 174.600 -1.181 0.000 1.059 76 S CA 1.049 58.506 58.200 -1.238 0.000 1.060 76 S CB -2.345 60.344 63.200 -0.852 0.000 0.908 76 S HN 0.779 nan 8.310 nan 0.000 0.475 77 T N 1.311 115.468 114.554 -0.662 0.000 2.841 77 T HA 0.730 5.080 4.350 -0.001 0.000 0.283 77 T C 0.005 174.568 174.700 -0.228 0.000 1.000 77 T CA 0.050 61.897 62.100 -0.423 0.000 0.977 77 T CB 1.914 70.521 68.868 -0.435 0.000 0.979 77 T HN 0.542 nan 8.240 nan 0.000 0.446 78 A N 2.802 125.570 122.820 -0.087 0.000 2.337 78 A HA 0.862 5.181 4.320 -0.001 0.000 0.329 78 A C -1.558 176.021 177.584 -0.009 0.000 1.146 78 A CA -0.651 51.482 52.037 0.160 0.000 0.800 78 A CB 0.725 19.966 19.000 0.401 0.000 1.220 78 A HN 0.805 nan 8.150 nan 0.000 0.472 79 Y N -0.016 120.448 120.300 0.273 0.000 2.570 79 Y HA 0.712 5.261 4.550 -0.001 0.000 0.345 79 Y C -0.003 175.764 175.900 -0.222 0.000 1.014 79 Y CA -0.759 57.389 58.100 0.080 0.000 1.063 79 Y CB 2.443 40.907 38.460 0.007 0.000 1.272 79 Y HN 0.651 nan 8.280 nan 0.000 0.477 80 M N 2.539 121.938 119.600 -0.335 0.000 2.122 80 M HA 0.300 4.779 4.480 -0.001 0.000 0.269 80 M C -1.424 174.637 176.300 -0.398 0.000 0.954 80 M CA -0.251 54.651 55.300 -0.664 0.000 0.998 80 M CB 1.318 33.007 32.600 -1.518 0.000 1.755 80 M HN 0.862 nan 8.290 nan 0.000 0.459 81 E N 4.458 124.504 120.200 -0.257 0.000 2.280 81 E HA 0.800 5.150 4.350 -0.001 0.000 0.264 81 E C -1.686 174.789 176.600 -0.209 0.000 1.064 81 E CA -0.540 55.742 56.400 -0.196 0.000 0.900 81 E CB 1.340 30.959 29.700 -0.136 0.000 1.123 81 E HN 0.774 nan 8.360 nan 0.000 0.418 82 L N 1.437 122.660 121.223 0.001 0.000 2.703 82 L HA 0.297 4.636 4.340 -0.001 0.000 0.257 82 L C -0.785 176.104 176.870 0.032 0.000 0.923 82 L CA -0.712 54.141 54.840 0.021 0.000 0.936 82 L CB 2.197 44.267 42.059 0.019 0.000 1.482 82 L HN 0.765 nan 8.230 nan 0.000 0.432 83 T N -3.378 111.207 114.554 0.051 0.000 2.887 83 T HA 0.322 4.671 4.350 -0.001 0.000 0.292 83 T C 0.938 175.681 174.700 0.072 0.000 1.087 83 T CA -0.018 62.113 62.100 0.052 0.000 1.009 83 T CB 1.705 70.600 68.868 0.045 0.000 1.203 83 T HN 0.633 nan 8.240 nan 0.000 0.518 84 S N -0.329 115.410 115.700 0.065 0.000 2.419 84 S HA -0.176 4.294 4.470 -0.001 0.000 0.235 84 S C 1.564 176.223 174.600 0.099 0.000 1.019 84 S CA 1.510 59.755 58.200 0.075 0.000 0.982 84 S CB -0.717 62.516 63.200 0.055 0.000 0.789 84 S HN 0.800 nan 8.310 nan 0.000 0.490 85 E N 1.726 121.990 120.200 0.106 0.000 2.427 85 E HA -0.022 4.327 4.350 -0.001 0.000 0.196 85 E C 0.575 177.275 176.600 0.168 0.000 1.028 85 E CA 0.671 57.154 56.400 0.137 0.000 0.864 85 E CB -0.378 29.391 29.700 0.115 0.000 0.813 85 E HN 0.524 nan 8.360 nan 0.000 0.514 86 D N -0.400 120.101 120.400 0.169 0.000 2.328 86 D HA 0.049 4.688 4.640 -0.001 0.000 0.221 86 D C -0.347 176.113 176.300 0.267 0.000 1.072 86 D CA 0.160 54.303 54.000 0.239 0.000 0.850 86 D CB 0.235 41.150 40.800 0.191 0.000 0.922 86 D HN -0.074 nan 8.370 nan 0.000 0.516 87 S N 0.776 116.588 115.700 0.186 0.000 2.422 87 S HA 0.567 5.036 4.470 -0.001 0.000 0.283 87 S C 0.265 174.931 174.600 0.110 0.000 1.163 87 S CA -0.398 57.896 58.200 0.157 0.000 1.054 87 S CB 1.139 64.410 63.200 0.118 0.000 0.967 87 S HN 0.339 nan 8.310 nan 0.000 0.499 88 A N 3.551 126.406 122.820 0.058 0.000 2.483 88 A HA 0.701 5.020 4.320 -0.001 0.000 0.306 88 A C -1.687 175.745 177.584 -0.253 0.000 1.137 88 A CA -0.832 51.119 52.037 -0.142 0.000 0.626 88 A CB 0.583 19.396 19.000 -0.311 0.000 1.352 88 A HN 0.616 nan 8.150 nan 0.000 0.508 89 I N 0.650 120.990 120.570 -0.383 0.000 2.354 89 I HA 0.445 4.614 4.170 -0.001 0.000 0.292 89 I C -1.475 174.278 176.117 -0.607 0.000 0.989 89 I CA -0.330 60.733 61.300 -0.395 0.000 1.188 89 I CB 1.255 39.010 38.000 -0.408 0.000 1.342 89 I HN 0.542 nan 8.210 nan 0.000 0.457 90 Y N 5.552 125.744 120.300 -0.180 0.000 2.331 90 Y HA 0.485 5.034 4.550 -0.001 0.000 0.338 90 Y C -0.604 175.292 175.900 -0.008 0.000 0.976 90 Y CA -0.548 57.547 58.100 -0.008 0.000 1.137 90 Y CB 1.044 39.565 38.460 0.102 0.000 1.172 90 Y HN 0.345 nan 8.280 nan 0.000 0.478 91 Y N 1.785 122.264 120.300 0.299 0.000 2.487 91 Y HA 0.592 5.141 4.550 -0.001 0.000 0.337 91 Y C 0.149 176.006 175.900 -0.071 0.000 1.076 91 Y CA -1.389 56.821 58.100 0.183 0.000 1.115 91 Y CB 1.421 40.064 38.460 0.305 0.000 1.235 91 Y HN 0.693 nan 8.280 nan 0.000 0.468 92 c N 0.611 119.097 118.600 -0.189 0.000 2.456 92 c HA 1.022 5.592 4.570 -0.001 0.000 0.325 92 c C -0.321 173.477 174.090 -0.487 0.000 1.217 92 c CA -0.859 54.986 56.329 -0.807 0.000 1.687 92 c CB 0.313 42.063 42.510 -1.267 0.000 2.270 92 c HN 1.033 nan 8.230 nan 0.000 0.499 93 A N 3.307 125.780 122.820 -0.578 0.000 2.520 93 A HA 0.871 5.190 4.320 -0.001 0.000 0.298 93 A C -0.424 176.980 177.584 -0.299 0.000 1.051 93 A CA -0.789 50.913 52.037 -0.557 0.000 0.690 93 A CB 1.078 19.395 19.000 -1.138 0.000 1.281 93 A HN 1.154 nan 8.150 nan 0.000 0.402 94 R N 0.788 121.134 120.500 -0.257 0.000 2.459 94 R HA 0.777 5.116 4.340 -0.001 0.000 0.281 94 R C -1.331 174.908 176.300 -0.102 0.000 1.050 94 R CA -0.456 55.550 56.100 -0.156 0.000 1.055 94 R CB 1.175 31.276 30.300 -0.331 0.000 1.045 94 R HN 0.319 nan 8.270 nan 0.000 0.495 95 V N 4.199 124.114 119.914 0.002 0.000 2.686 95 V HA 0.576 4.695 4.120 -0.001 0.000 0.306 95 V C -0.592 175.495 176.094 -0.012 0.000 1.065 95 V CA -0.805 61.439 62.300 -0.093 0.000 0.894 95 V CB 1.758 33.346 31.823 -0.392 0.000 1.004 95 V HN 0.875 nan 8.190 nan 0.000 0.424 96 M N 3.627 123.178 119.600 -0.081 0.000 2.415 96 M HA 0.598 5.077 4.480 -0.001 0.000 0.292 96 M C -0.168 176.018 176.300 -0.191 0.000 1.107 96 M CA 0.886 56.038 55.300 -0.247 0.000 0.927 96 M CB 1.489 33.647 32.600 -0.736 0.000 1.808 96 M HN 1.344 nan 8.290 nan 0.000 0.509 97 G N 4.792 113.486 108.800 -0.178 0.000 2.484 97 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.225 97 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.225 97 G C -0.024 174.806 174.900 -0.118 0.000 1.250 97 G CA 0.236 45.256 45.100 -0.134 0.000 0.926 97 G HN 0.776 nan 8.290 nan 0.000 0.581 98 E N 0.984 121.125 120.200 -0.099 0.000 2.371 98 E HA 0.025 4.374 4.350 -0.001 0.000 0.194 98 E C 1.613 178.144 176.600 -0.115 0.000 1.012 98 E CA 1.257 57.600 56.400 -0.095 0.000 0.860 98 E CB 0.053 29.710 29.700 -0.072 0.000 0.811 98 E HN 0.567 nan 8.360 nan 0.000 0.502 99 Q N -0.176 119.545 119.800 -0.131 0.000 3.304 99 Q HA 0.113 4.452 4.340 -0.001 0.000 0.269 99 Q C -0.293 175.543 176.000 -0.273 0.000 1.025 99 Q CA -0.767 54.933 55.803 -0.171 0.000 0.836 99 Q CB -0.455 28.209 28.738 -0.123 0.000 1.831 99 Q HN -0.026 nan 8.270 nan 0.000 0.455 100 F N 3.437 123.225 119.950 -0.269 0.000 2.494 100 F HA 0.001 4.527 4.527 -0.002 0.000 0.314 100 F C 1.321 177.014 175.800 -0.179 0.000 1.275 100 F CA 0.424 58.155 58.000 -0.449 0.000 0.979 100 F CB -0.809 37.633 39.000 -0.931 0.000 1.332 100 F HN 0.500 nan 8.300 nan 0.000 0.638 101 D N 0.015 120.381 120.400 -0.056 0.000 2.194 101 D HA -0.058 4.581 4.640 -0.001 0.000 0.204 101 D C 0.275 176.603 176.300 0.046 0.000 0.964 101 D CA 0.789 54.797 54.000 0.012 0.000 0.846 101 D CB 0.266 41.040 40.800 -0.043 0.000 0.962 101 D HN 0.256 nan 8.370 nan 0.000 0.490 102 V N 0.782 120.656 119.914 -0.067 0.000 2.531 102 V HA 0.320 4.439 4.120 -0.001 0.000 0.301 102 V C -1.203 174.858 176.094 -0.055 0.000 1.034 102 V CA -0.948 61.333 62.300 -0.031 0.000 0.865 102 V CB 1.733 33.445 31.823 -0.185 0.000 0.995 102 V HN 0.085 nan 8.190 nan 0.000 0.424 103 W N 2.017 123.267 121.300 -0.084 0.000 2.647 103 W HA 0.750 5.409 4.660 -0.001 0.000 0.353 103 W C 0.729 177.222 176.519 -0.043 0.000 1.080 103 W CA -0.405 56.886 57.345 -0.090 0.000 1.208 103 W CB 1.504 30.877 29.460 -0.145 0.000 1.396 103 W HN 0.742 nan 8.180 nan 0.000 0.573 104 G N 0.170 109.115 108.800 0.241 0.000 2.537 104 G HA2 0.435 4.395 3.960 -0.001 0.000 0.273 104 G HA3 0.435 4.395 3.960 -0.001 0.000 0.273 104 G C 0.647 175.723 174.900 0.293 0.000 1.189 104 G CA -0.093 45.118 45.100 0.185 0.000 0.881 104 G HN 0.724 nan 8.290 nan 0.000 0.535 105 A N -0.513 122.425 122.820 0.196 0.000 2.067 105 A HA 0.479 4.798 4.320 -0.001 0.000 0.219 105 A C 1.541 179.246 177.584 0.202 0.000 1.158 105 A CA 1.629 53.777 52.037 0.184 0.000 0.661 105 A CB -0.832 18.228 19.000 0.100 0.000 0.801 105 A HN 2.580 nan 8.150 nan 0.000 0.452 106 G N -2.455 106.431 108.800 0.143 0.000 2.911 106 G HA2 0.137 4.096 3.960 -0.001 0.000 0.686 106 G HA3 0.137 4.096 3.960 -0.001 0.000 0.686 106 G C -0.522 174.336 174.900 -0.070 0.000 1.136 106 G CA -0.355 44.653 45.100 -0.154 0.000 0.764 106 G HN 0.624 nan 8.290 nan 0.000 0.626 107 T N 2.470 117.004 114.554 -0.034 0.000 2.786 107 T HA 0.655 5.004 4.350 -0.001 0.000 0.283 107 T C 0.432 175.167 174.700 0.058 0.000 0.992 107 T CA -0.146 61.984 62.100 0.050 0.000 0.954 107 T CB 1.438 70.385 68.868 0.132 0.000 0.934 107 T HN 0.767 nan 8.240 nan 0.000 0.440 108 T N 3.078 117.646 114.554 0.023 0.000 2.817 108 T HA 0.460 4.809 4.350 -0.001 0.000 0.293 108 T C -0.009 174.741 174.700 0.084 0.000 0.964 108 T CA -0.497 61.620 62.100 0.028 0.000 1.085 108 T CB 0.722 69.580 68.868 -0.017 0.000 0.921 108 T HN 0.320 nan 8.240 nan 0.000 0.502 109 V N 4.976 124.981 119.914 0.152 0.000 2.407 109 V HA 0.430 4.549 4.120 -0.001 0.000 0.291 109 V C -0.509 175.664 176.094 0.132 0.000 1.018 109 V CA -0.846 61.546 62.300 0.154 0.000 0.842 109 V CB 1.131 33.091 31.823 0.229 0.000 0.996 109 V HN 0.734 nan 8.190 nan 0.000 0.426 110 I N 5.503 126.127 120.570 0.090 0.000 2.339 110 I HA 0.394 4.563 4.170 -0.001 0.000 0.290 110 I C -0.060 176.134 176.117 0.128 0.000 0.994 110 I CA -0.332 61.030 61.300 0.104 0.000 1.191 110 I CB 1.812 39.847 38.000 0.059 0.000 1.343 110 I HN 0.277 nan 8.210 nan 0.000 0.458 111 V N 5.364 125.360 119.914 0.137 0.000 2.318 111 V HA 0.626 4.745 4.120 -0.001 0.000 0.271 111 V C 0.117 176.294 176.094 0.137 0.000 1.030 111 V CA -0.045 62.327 62.300 0.120 0.000 0.844 111 V CB 0.681 32.563 31.823 0.098 0.000 1.015 111 V HN 0.805 nan 8.190 nan 0.000 0.460 112 S N 2.791 118.583 115.700 0.153 0.000 2.570 112 S HA 0.441 4.910 4.470 -0.001 0.000 0.270 112 S C 0.672 175.315 174.600 0.073 0.000 1.149 112 S CA -0.283 57.995 58.200 0.130 0.000 0.837 112 S CB 2.396 65.752 63.200 0.261 0.000 1.124 112 S HN 0.539 nan 8.310 nan 0.000 0.465 113 S N 1.302 116.999 115.700 -0.005 0.000 2.524 113 S HA 0.342 4.812 4.470 -0.001 0.000 0.216 113 S C 0.774 175.334 174.600 -0.067 0.000 0.987 113 S CA 0.278 58.464 58.200 -0.023 0.000 0.909 113 S CB -0.001 63.177 63.200 -0.036 0.000 0.781 113 S HN 0.916 nan 8.310 nan 0.000 0.521 114 A N 1.746 124.459 122.820 -0.178 0.000 2.462 114 A HA 0.671 4.991 4.320 -0.001 0.000 0.243 114 A C 0.479 177.996 177.584 -0.111 0.000 1.076 114 A CA -0.226 51.616 52.037 -0.325 0.000 0.773 114 A CB 0.046 18.502 19.000 -0.908 0.000 1.010 114 A HN 0.432 nan 8.150 nan 0.000 0.493 115 A N 1.667 124.461 122.820 -0.043 0.000 2.286 115 A HA 0.593 4.913 4.320 -0.001 0.000 0.286 115 A C 0.621 178.343 177.584 0.231 0.000 1.097 115 A CA -0.292 51.802 52.037 0.095 0.000 0.821 115 A CB -0.080 18.952 19.000 0.054 0.000 1.076 115 A HN 0.879 nan 8.150 nan 0.000 0.490 116 T N 2.745 117.452 114.554 0.256 0.000 2.765 116 T HA 0.296 4.645 4.350 -0.001 0.000 0.284 116 T C 0.155 175.015 174.700 0.268 0.000 0.946 116 T CA 0.835 63.118 62.100 0.304 0.000 1.185 116 T CB -0.548 68.431 68.868 0.186 0.000 0.887 116 T HN 0.592 nan 8.240 nan 0.000 0.532 117 T N 7.044 121.802 114.554 0.339 0.000 2.823 117 T HA 0.440 4.790 4.350 -0.001 0.000 0.279 117 T C -2.434 172.418 174.700 0.252 0.000 0.998 117 T CA -1.551 60.694 62.100 0.242 0.000 0.994 117 T CB 1.652 70.633 68.868 0.189 0.000 0.960 117 T HN 0.197 nan 8.240 nan 0.000 0.448 118 P HA 0.295 nan 4.420 nan 0.000 0.275 118 P C -2.442 174.888 177.300 0.050 0.000 1.228 118 P CA -1.449 61.730 63.100 0.133 0.000 0.786 118 P CB 0.050 31.807 31.700 0.094 0.000 0.927 119 P HA 0.186 nan 4.420 nan 0.000 0.282 119 P C -0.947 176.293 177.300 -0.100 0.000 1.259 119 P CA -0.338 62.736 63.100 -0.043 0.000 0.826 119 P CB 0.914 32.485 31.700 -0.216 0.000 1.064 120 S N 0.456 116.066 115.700 -0.149 0.000 2.474 120 S HA 0.336 4.805 4.470 -0.001 0.000 0.321 120 S C -0.088 174.158 174.600 -0.589 0.000 1.080 120 S CA -0.590 57.389 58.200 -0.368 0.000 1.106 120 S CB 0.567 63.541 63.200 -0.376 0.000 0.984 120 S HN 0.172 nan 8.310 nan 0.000 0.464 121 V N 4.968 124.575 119.914 -0.511 0.000 2.383 121 V HA 0.366 4.486 4.120 -0.001 0.000 0.275 121 V C -1.137 174.697 176.094 -0.432 0.000 1.036 121 V CA -0.547 61.517 62.300 -0.393 0.000 0.889 121 V CB -0.017 31.668 31.823 -0.231 0.000 0.985 121 V HN 0.730 nan 8.190 nan 0.000 0.459 122 Y N 6.460 126.771 120.300 0.018 0.000 2.335 122 Y HA 0.492 5.041 4.550 -0.001 0.000 0.338 122 Y C -2.064 173.862 175.900 0.044 0.000 0.977 122 Y CA -3.363 54.754 58.100 0.029 0.000 1.114 122 Y CB 1.673 40.156 38.460 0.038 0.000 1.182 122 Y HN 0.436 nan 8.280 nan 0.000 0.463 123 P HA 0.141 nan 4.420 nan 0.000 0.276 123 P C -0.968 176.432 177.300 0.167 0.000 1.230 123 P CA -0.223 62.972 63.100 0.158 0.000 0.776 123 P CB 1.449 33.222 31.700 0.122 0.000 0.888 124 L N 3.393 124.725 121.223 0.182 0.000 2.324 124 L HA 0.534 4.873 4.340 -0.001 0.000 0.274 124 L C 0.450 177.395 176.870 0.125 0.000 1.012 124 L CA -0.572 54.357 54.840 0.147 0.000 0.859 124 L CB 0.577 42.732 42.059 0.160 0.000 1.224 124 L HN 0.421 nan 8.230 nan 0.000 0.429 125 A N 5.405 128.280 122.820 0.091 0.000 2.306 125 A HA 0.946 5.265 4.320 -0.001 0.000 0.330 125 A C -2.162 175.452 177.584 0.049 0.000 1.146 125 A CA -1.121 50.958 52.037 0.070 0.000 0.827 125 A CB 0.224 19.261 19.000 0.062 0.000 1.178 125 A HN 0.538 nan 8.150 nan 0.000 0.490 126 P HA 0.124 nan 4.420 nan 0.000 0.271 126 P C 1.094 178.407 177.300 0.022 0.000 1.233 126 P CA 0.387 63.502 63.100 0.026 0.000 0.789 126 P CB 0.398 32.109 31.700 0.019 0.000 0.951 127 G N 0.164 108.974 108.800 0.016 0.000 2.511 127 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.216 127 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.216 127 G C 0.547 175.454 174.900 0.012 0.000 1.218 127 G CA 1.311 46.419 45.100 0.012 0.000 0.788 127 G HN 0.826 nan 8.290 nan 0.000 0.560 128 S N -4.228 111.478 115.700 0.010 0.000 2.627 128 S HA 0.508 4.977 4.470 -0.001 0.000 0.268 128 S C 0.065 174.670 174.600 0.008 0.000 1.130 128 S CA 0.550 58.755 58.200 0.009 0.000 0.819 128 S CB 0.934 64.139 63.200 0.007 0.000 1.100 128 S HN 1.481 nan 8.310 nan 0.000 0.465 129 G N 0.198 109.002 108.800 0.007 0.000 3.609 129 G HA2 0.459 4.418 3.960 -0.001 0.000 0.219 129 G HA3 0.459 4.418 3.960 -0.001 0.000 0.219 129 G C 1.351 176.254 174.900 0.006 0.000 0.951 129 G CA 1.040 46.144 45.100 0.006 0.000 0.867 129 G HN 2.255 nan 8.290 nan 0.000 0.478 134 G N 1.723 110.523 108.800 0.002 0.000 2.543 134 G HA2 0.460 4.419 3.960 -0.001 0.000 0.267 134 G HA3 0.460 4.419 3.960 -0.001 0.000 0.267 134 G C 0.092 174.991 174.900 -0.001 0.000 1.406 134 G CA -0.040 45.060 45.100 0.000 0.000 1.048 134 G HN 0.829 nan 8.290 nan 0.000 0.548 135 N N -1.852 116.847 118.700 -0.001 0.000 2.477 135 N HA 0.155 4.895 4.740 -0.001 0.000 0.284 135 N C 1.894 177.401 175.510 -0.004 0.000 1.353 135 N CA 0.711 53.760 53.050 -0.002 0.000 0.907 135 N CB -0.015 38.471 38.487 -0.001 0.000 1.096 135 N HN 0.394 nan 8.380 nan 0.000 0.479 136 S N -1.316 114.381 115.700 -0.004 0.000 2.357 136 S HA 0.060 4.530 4.470 -0.001 0.000 0.221 136 S C 0.869 175.463 174.600 -0.010 0.000 1.031 136 S CA 0.680 58.876 58.200 -0.006 0.000 0.982 136 S CB -0.340 62.856 63.200 -0.006 0.000 0.853 136 S HN 0.380 nan 8.310 nan 0.000 0.458 137 M N 1.079 120.673 119.600 -0.011 0.000 2.753 137 M HA 0.650 5.129 4.480 -0.001 0.000 0.299 137 M C -0.901 175.389 176.300 -0.017 0.000 1.219 137 M CA -0.924 54.366 55.300 -0.017 0.000 0.900 137 M CB 1.460 34.049 32.600 -0.018 0.000 1.628 137 M HN 0.040 nan 8.290 nan 0.000 0.502 138 V N 0.242 120.140 119.914 -0.027 0.000 2.777 138 V HA 0.453 4.572 4.120 -0.001 0.000 0.306 138 V C -0.675 175.392 176.094 -0.045 0.000 1.112 138 V CA -0.681 61.603 62.300 -0.026 0.000 0.917 138 V CB 2.266 34.076 31.823 -0.023 0.000 1.018 138 V HN 0.912 nan 8.190 nan 0.000 0.426 139 T N 6.288 120.821 114.554 -0.035 0.000 2.797 139 T HA 0.779 5.129 4.350 -0.001 0.000 0.279 139 T C -0.440 174.233 174.700 -0.045 0.000 0.991 139 T CA -0.292 61.778 62.100 -0.050 0.000 0.979 139 T CB 1.009 69.870 68.868 -0.012 0.000 0.943 139 T HN 0.381 nan 8.240 nan 0.000 0.444 140 L N 1.591 122.751 121.223 -0.105 0.000 2.301 140 L HA 0.964 5.303 4.340 -0.001 0.000 0.264 140 L C 0.577 177.426 176.870 -0.036 0.000 1.016 140 L CA -1.026 53.783 54.840 -0.052 0.000 0.821 140 L CB 2.202 44.221 42.059 -0.068 0.000 1.346 140 L HN 0.798 nan 8.230 nan 0.000 0.429 141 G N -0.964 107.943 108.800 0.178 0.000 2.727 141 G HA2 0.593 4.552 3.960 -0.001 0.000 0.289 141 G HA3 0.593 4.552 3.960 -0.001 0.000 0.289 141 G C -2.263 172.957 174.900 0.534 0.000 1.418 141 G CA -0.402 44.905 45.100 0.346 0.000 0.818 141 G HN 0.628 nan 8.290 nan 0.000 0.486 142 c N -0.134 118.747 118.600 0.469 0.000 2.701 142 c HA 0.691 5.260 4.570 -0.001 0.000 0.336 142 c C -1.237 172.974 174.090 0.202 0.000 1.123 142 c CA -0.672 55.815 56.329 0.263 0.000 1.326 142 c CB 0.555 43.096 42.510 0.050 0.000 1.833 142 c HN 0.842 nan 8.230 nan 0.000 0.473 143 L N 6.411 127.734 121.223 0.168 0.000 2.287 143 L HA 0.729 5.068 4.340 -0.001 0.000 0.287 143 L C -0.642 176.283 176.870 0.091 0.000 1.022 143 L CA 0.047 54.991 54.840 0.173 0.000 0.814 143 L CB 1.570 43.776 42.059 0.245 0.000 1.217 143 L HN 0.510 nan 8.230 nan 0.000 0.420 144 V N 5.777 125.746 119.914 0.092 0.000 2.288 144 V HA 0.425 4.544 4.120 -0.001 0.000 0.266 144 V C 0.244 176.450 176.094 0.188 0.000 1.048 144 V CA -0.636 61.688 62.300 0.040 0.000 0.842 144 V CB 0.378 32.182 31.823 -0.030 0.000 1.064 144 V HN 0.667 nan 8.190 nan 0.000 0.472 145 K N 2.467 122.942 120.400 0.125 0.000 2.156 145 K HA 0.608 4.927 4.320 -0.001 0.000 0.250 145 K C 0.942 177.646 176.600 0.173 0.000 0.955 145 K CA -0.125 56.271 56.287 0.181 0.000 0.855 145 K CB 1.797 34.428 32.500 0.220 0.000 1.101 145 K HN 0.881 nan 8.250 nan 0.000 0.434 146 G N 2.611 111.489 108.800 0.130 0.000 2.338 146 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.296 146 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.296 146 G C -0.535 174.442 174.900 0.129 0.000 1.040 146 G CA 1.046 46.197 45.100 0.085 0.000 1.004 146 G HN 0.597 nan 8.290 nan 0.000 0.509 147 Y N -2.262 118.075 120.300 0.061 0.000 2.587 147 Y HA 0.888 5.437 4.550 -0.001 0.000 0.337 147 Y C -0.469 175.588 175.900 0.262 0.000 1.065 147 Y CA -3.212 54.890 58.100 0.003 0.000 1.126 147 Y CB 1.516 39.783 38.460 -0.322 0.000 1.279 147 Y HN 0.398 nan 8.280 nan 0.000 0.489 148 F N 2.856 122.938 119.950 0.219 0.000 2.652 148 F HA 0.541 5.068 4.527 -0.001 0.000 0.320 148 F C -2.984 173.059 175.800 0.404 0.000 1.115 148 F CA -1.742 56.433 58.000 0.291 0.000 1.053 148 F CB 2.206 41.304 39.000 0.163 0.000 1.297 148 F HN 0.464 nan 8.300 nan 0.000 0.471 149 P HA 0.292 nan 4.420 nan 0.000 0.344 149 P C -1.014 176.215 177.300 -0.118 0.000 1.282 149 P CA -0.179 62.503 63.100 -0.696 0.000 0.769 149 P CB 1.342 32.562 31.700 -0.801 0.000 1.561 150 E N 0.015 120.003 120.200 -0.354 0.000 2.318 150 E HA 0.355 4.704 4.350 -0.001 0.000 0.265 150 E C -1.725 174.814 176.600 -0.101 0.000 1.069 150 E CA -1.271 54.990 56.400 -0.232 0.000 0.893 150 E CB 0.229 29.669 29.700 -0.434 0.000 1.076 150 E HN 0.417 nan 8.360 nan 0.000 0.414 151 P HA 0.429 nan 4.420 nan 0.000 0.307 151 P C -0.873 176.428 177.300 0.003 0.000 1.307 151 P CA -0.602 62.474 63.100 -0.040 0.000 0.814 151 P CB 1.371 33.036 31.700 -0.058 0.000 1.311 152 V N -1.048 118.805 119.914 -0.102 0.000 2.962 152 V HA 0.467 4.586 4.120 -0.001 0.000 0.313 152 V C -0.525 175.484 176.094 -0.141 0.000 1.099 152 V CA -0.318 61.855 62.300 -0.211 0.000 0.971 152 V CB 2.416 33.876 31.823 -0.605 0.000 1.028 152 V HN 0.628 nan 8.190 nan 0.000 0.430 153 T N 3.419 117.893 114.554 -0.134 0.000 2.809 153 T HA 0.699 5.048 4.350 -0.001 0.000 0.284 153 T C -0.545 174.075 174.700 -0.133 0.000 0.992 153 T CA -0.265 61.772 62.100 -0.105 0.000 0.957 153 T CB 1.480 70.299 68.868 -0.082 0.000 0.942 153 T HN 0.389 nan 8.240 nan 0.000 0.439 163 S N -0.005 115.702 115.700 0.012 0.000 3.559 163 S HA -0.152 4.317 4.470 -0.001 0.000 0.369 163 S C 1.359 175.967 174.600 0.012 0.000 0.987 163 S CA 1.634 59.832 58.200 -0.003 0.000 1.187 163 S CB -1.428 61.769 63.200 -0.005 0.000 0.914 163 S HN 1.078 nan 8.310 nan 0.000 0.480 164 G N -0.656 108.162 108.800 0.031 0.000 2.205 164 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.261 164 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.261 164 G C 0.946 175.870 174.900 0.040 0.000 0.980 164 G CA 0.770 45.891 45.100 0.035 0.000 0.632 164 G HN 0.877 nan 8.290 nan 0.000 0.533 165 S N -0.386 115.341 115.700 0.044 0.000 2.399 165 S HA 0.142 4.611 4.470 -0.001 0.000 0.231 165 S C 1.101 175.725 174.600 0.039 0.000 1.022 165 S CA 0.710 58.931 58.200 0.036 0.000 0.983 165 S CB -0.001 63.220 63.200 0.035 0.000 0.803 165 S HN 0.479 nan 8.310 nan 0.000 0.480 166 L N 1.460 122.725 121.223 0.070 0.000 2.264 166 L HA 0.345 4.684 4.340 -0.001 0.000 0.287 166 L C 0.905 177.804 176.870 0.049 0.000 1.039 166 L CA -0.258 54.613 54.840 0.052 0.000 0.829 166 L CB 1.434 43.539 42.059 0.077 0.000 1.211 166 L HN 0.119 nan 8.230 nan 0.000 0.427 167 S N 1.029 116.730 115.700 0.001 0.000 2.731 167 S HA 0.048 4.518 4.470 -0.001 0.000 0.244 167 S C 0.886 175.446 174.600 -0.067 0.000 1.084 167 S CA -0.023 58.168 58.200 -0.014 0.000 0.877 167 S CB 0.469 63.663 63.200 -0.010 0.000 0.798 167 S HN 0.516 nan 8.310 nan 0.000 0.496 168 S N 1.092 116.749 115.700 -0.072 0.000 2.510 168 S HA 0.533 5.002 4.470 -0.001 0.000 0.279 168 S C 0.460 174.973 174.600 -0.145 0.000 1.284 168 S CA 0.732 58.874 58.200 -0.097 0.000 1.059 168 S CB -0.365 62.794 63.200 -0.068 0.000 0.901 168 S HN 1.250 nan 8.310 nan 0.000 0.491 172 H N 2.138 121.105 119.070 -0.171 0.000 2.924 172 H HA 0.718 5.274 4.556 -0.001 0.000 0.333 172 H C -0.678 174.373 175.328 -0.461 0.000 0.979 172 H CA -0.219 55.605 56.048 -0.374 0.000 1.326 172 H CB 2.154 31.608 29.762 -0.515 0.000 1.600 172 H HN 0.876 nan 8.280 nan 0.000 0.520 173 T N 4.479 118.882 114.554 -0.252 0.000 2.758 173 T HA 0.304 4.653 4.350 -0.001 0.000 0.285 173 T C -0.416 174.136 174.700 -0.246 0.000 0.981 173 T CA -0.597 61.437 62.100 -0.110 0.000 0.965 173 T CB 0.182 69.064 68.868 0.022 0.000 0.927 173 T HN 0.202 nan 8.240 nan 0.000 0.448 174 F N 3.137 123.161 119.950 0.124 0.000 2.379 174 F HA 0.458 4.984 4.527 -0.001 0.000 0.332 174 F C -1.795 174.059 175.800 0.090 0.000 1.096 174 F CA -2.749 55.307 58.000 0.094 0.000 1.105 174 F CB -0.087 38.961 39.000 0.081 0.000 1.189 174 F HN 0.321 nan 8.300 nan 0.000 0.515 175 P HA 0.098 nan 4.420 nan 0.000 0.266 175 P C -0.813 176.604 177.300 0.194 0.000 1.193 175 P CA -0.124 63.078 63.100 0.169 0.000 0.770 175 P CB 0.414 32.199 31.700 0.141 0.000 0.836 176 A N 2.546 125.472 122.820 0.177 0.000 2.407 176 A HA 0.408 4.728 4.320 -0.001 0.000 0.248 176 A C -0.322 177.414 177.584 0.253 0.000 1.082 176 A CA -0.135 52.041 52.037 0.230 0.000 0.785 176 A CB 0.200 19.320 19.000 0.200 0.000 1.020 176 A HN 0.374 nan 8.150 nan 0.000 0.489 177 V N 2.782 122.837 119.914 0.234 0.000 2.540 177 V HA 0.270 4.390 4.120 -0.001 0.000 0.302 177 V C -0.450 175.673 176.094 0.049 0.000 1.035 177 V CA -0.511 61.873 62.300 0.141 0.000 0.873 177 V CB 1.514 33.383 31.823 0.076 0.000 0.992 177 V HN 0.796 nan 8.190 nan 0.000 0.428 178 L N 5.412 126.579 121.223 -0.093 0.000 2.363 178 L HA 0.627 4.967 4.340 -0.001 0.000 0.286 178 L C 0.523 177.258 176.870 -0.225 0.000 1.106 178 L CA 0.320 54.920 54.840 -0.400 0.000 0.859 178 L CB 0.310 42.086 42.059 -0.473 0.000 1.223 178 L HN 0.759 nan 8.230 nan 0.000 0.446 179 A N 5.360 128.063 122.820 -0.195 0.000 2.273 179 A HA 0.810 5.129 4.320 -0.001 0.000 0.320 179 A C 0.633 178.136 177.584 -0.136 0.000 1.358 179 A CA 0.043 52.008 52.037 -0.121 0.000 0.910 179 A CB 0.075 19.034 19.000 -0.068 0.000 1.159 179 A HN 1.725 nan 8.150 nan 0.000 0.526 184 L N 1.123 122.187 121.223 -0.265 0.000 2.388 184 L HA 0.557 4.896 4.340 -0.001 0.000 0.264 184 L C -1.082 175.617 176.870 -0.285 0.000 0.998 184 L CA -1.094 53.646 54.840 -0.166 0.000 0.817 184 L CB 1.953 43.958 42.059 -0.090 0.000 1.338 184 L HN -0.130 nan 8.230 nan 0.000 0.414 185 Y N -0.055 120.048 120.300 -0.330 0.000 2.403 185 Y HA 0.623 5.173 4.550 -0.001 0.000 0.323 185 Y C 0.299 175.933 175.900 -0.444 0.000 1.226 185 Y CA -0.337 57.456 58.100 -0.512 0.000 1.235 185 Y CB 2.123 40.001 38.460 -0.970 0.000 1.248 185 Y HN 0.386 nan 8.280 nan 0.000 0.489 186 T N 3.390 117.969 114.554 0.041 0.000 2.956 186 T HA 0.628 4.978 4.350 -0.001 0.000 0.312 186 T C -1.703 173.150 174.700 0.255 0.000 1.151 186 T CA -0.697 61.510 62.100 0.178 0.000 1.024 186 T CB 1.376 70.312 68.868 0.114 0.000 1.140 186 T HN 0.499 nan 8.240 nan 0.000 0.473 187 L N 0.250 121.654 121.223 0.301 0.000 2.469 187 L HA 1.026 5.365 4.340 -0.001 0.000 0.256 187 L C -0.681 176.332 176.870 0.237 0.000 1.006 187 L CA -0.814 54.186 54.840 0.266 0.000 0.832 187 L CB 1.834 44.060 42.059 0.279 0.000 1.421 187 L HN 0.690 nan 8.230 nan 0.000 0.410 188 S N 0.191 116.063 115.700 0.287 0.000 2.599 188 S HA 0.926 5.395 4.470 -0.001 0.000 0.287 188 S C -0.758 174.123 174.600 0.469 0.000 1.105 188 S CA -0.292 58.096 58.200 0.315 0.000 0.899 188 S CB 1.603 64.945 63.200 0.237 0.000 1.100 188 S HN 1.236 nan 8.310 nan 0.000 0.482 189 S N 0.656 116.629 115.700 0.454 0.000 2.540 189 S HA 0.808 5.277 4.470 -0.001 0.000 0.275 189 S C -0.875 174.061 174.600 0.559 0.000 1.123 189 S CA -0.375 58.125 58.200 0.501 0.000 0.907 189 S CB 1.320 64.820 63.200 0.501 0.000 1.081 189 S HN 1.457 nan 8.310 nan 0.000 0.476 190 S N 2.097 118.015 115.700 0.364 0.000 2.599 190 S HA 0.881 5.350 4.470 -0.001 0.000 0.294 190 S C -1.090 173.340 174.600 -0.284 0.000 1.094 190 S CA -0.797 57.469 58.200 0.110 0.000 0.931 190 S CB 1.620 64.962 63.200 0.237 0.000 1.093 190 S HN 1.168 nan 8.310 nan 0.000 0.488 191 V N 1.341 120.931 119.914 -0.540 0.000 2.711 191 V HA 0.612 4.731 4.120 -0.001 0.000 0.304 191 V C -1.211 174.661 176.094 -0.370 0.000 1.097 191 V CA -0.132 61.779 62.300 -0.649 0.000 0.906 191 V CB 2.008 33.073 31.823 -1.263 0.000 1.015 191 V HN 1.120 nan 8.190 nan 0.000 0.427 192 T N 6.823 121.235 114.554 -0.236 0.000 2.770 192 T HA 0.618 4.967 4.350 -0.001 0.000 0.297 192 T C -0.198 174.422 174.700 -0.133 0.000 0.997 192 T CA -0.184 61.832 62.100 -0.139 0.000 0.949 192 T CB 1.062 69.889 68.868 -0.068 0.000 0.941 192 T HN 1.023 nan 8.240 nan 0.000 0.457 193 V N 2.218 122.063 119.914 -0.114 0.000 3.103 193 V HA 0.822 4.941 4.120 -0.001 0.000 0.318 193 V C -2.971 173.091 176.094 -0.053 0.000 1.114 193 V CA -3.331 58.917 62.300 -0.086 0.000 1.020 193 V CB 1.508 33.280 31.823 -0.085 0.000 1.085 193 V HN 0.418 nan 8.190 nan 0.000 0.446 194 P HA 0.329 nan 4.420 nan 0.000 0.274 194 P C 0.408 177.696 177.300 -0.020 0.000 1.246 194 P CA -0.149 62.935 63.100 -0.026 0.000 0.795 194 P CB 0.750 32.438 31.700 -0.020 0.000 1.006 195 S N -1.012 114.680 115.700 -0.014 0.000 2.653 195 S HA 0.015 4.485 4.470 -0.001 0.000 0.233 195 S C 0.755 175.352 174.600 -0.005 0.000 0.970 195 S CA 0.610 58.805 58.200 -0.009 0.000 0.947 195 S CB -0.603 62.594 63.200 -0.006 0.000 0.771 195 S HN 0.402 nan 8.310 nan 0.000 0.538 203 S N 1.142 116.851 115.700 0.015 0.000 2.359 203 S HA -0.124 4.346 4.470 -0.001 0.000 0.222 203 S C 0.809 175.419 174.600 0.017 0.000 1.038 203 S CA 1.024 59.233 58.200 0.014 0.000 1.051 203 S CB -0.515 62.692 63.200 0.010 0.000 0.944 203 S HN 0.498 nan 8.310 nan 0.000 0.433 204 E N 2.410 122.621 120.200 0.018 0.000 2.227 204 E HA 0.348 4.697 4.350 -0.001 0.000 0.282 204 E C -0.235 176.384 176.600 0.032 0.000 1.015 204 E CA -0.362 56.052 56.400 0.022 0.000 0.823 204 E CB 0.991 30.703 29.700 0.019 0.000 1.081 204 E HN 0.483 nan 8.360 nan 0.000 0.396 205 T N -0.755 113.820 114.554 0.035 0.000 2.916 205 T HA 0.215 4.565 4.350 -0.001 0.000 0.303 205 T C 0.080 174.821 174.700 0.068 0.000 1.025 205 T CA -0.764 61.364 62.100 0.048 0.000 1.142 205 T CB 0.495 69.388 68.868 0.040 0.000 0.947 205 T HN 0.102 nan 8.240 nan 0.000 0.544 206 V N 4.120 124.092 119.914 0.096 0.000 2.378 206 V HA 0.459 4.578 4.120 -0.001 0.000 0.288 206 V C 0.320 176.527 176.094 0.188 0.000 1.016 206 V CA -0.712 61.683 62.300 0.158 0.000 0.840 206 V CB 1.667 33.593 31.823 0.172 0.000 0.994 206 V HN 1.156 nan 8.190 nan 0.000 0.431 207 T N 3.407 118.059 114.554 0.164 0.000 2.888 207 T HA 0.366 4.715 4.350 -0.001 0.000 0.284 207 T C -0.501 174.169 174.700 -0.050 0.000 1.017 207 T CA -0.344 61.794 62.100 0.063 0.000 1.022 207 T CB 1.627 70.500 68.868 0.009 0.000 1.013 207 T HN 0.780 nan 8.240 nan 0.000 0.465 208 c N 3.893 122.335 118.600 -0.264 0.000 2.281 208 c HA 0.597 5.167 4.570 -0.001 0.000 0.325 208 c C -0.401 173.431 174.090 -0.430 0.000 1.282 208 c CA -0.838 55.069 56.329 -0.704 0.000 1.640 208 c CB -1.520 40.516 42.510 -0.790 0.000 2.288 208 c HN 0.931 nan 8.230 nan 0.000 0.507 209 N N 3.993 122.435 118.700 -0.430 0.000 2.444 209 N HA 0.598 5.338 4.740 -0.001 0.000 0.262 209 N C -1.234 174.117 175.510 -0.266 0.000 0.974 209 N CA -0.487 52.405 53.050 -0.263 0.000 0.933 209 N CB 1.829 40.206 38.487 -0.182 0.000 1.137 209 N HN 0.477 nan 8.380 nan 0.000 0.498 210 V N 1.160 120.945 119.914 -0.216 0.000 2.487 210 V HA 0.825 4.944 4.120 -0.001 0.000 0.298 210 V C -0.450 175.555 176.094 -0.148 0.000 1.028 210 V CA -0.786 61.393 62.300 -0.201 0.000 0.860 210 V CB 1.395 33.086 31.823 -0.220 0.000 0.991 210 V HN 0.784 nan 8.190 nan 0.000 0.427 211 A N 3.136 125.878 122.820 -0.130 0.000 2.343 211 A HA 0.685 5.004 4.320 -0.001 0.000 0.308 211 A C -0.827 176.728 177.584 -0.049 0.000 1.092 211 A CA -0.502 51.485 52.037 -0.083 0.000 0.751 211 A CB 0.891 19.845 19.000 -0.077 0.000 1.203 211 A HN 0.987 nan 8.150 nan 0.000 0.452 212 H N 4.562 123.543 119.070 -0.148 0.000 2.725 212 H HA 0.285 4.840 4.556 -0.001 0.000 0.283 212 H C -2.229 173.045 175.328 -0.090 0.000 1.110 212 H CA -2.058 53.900 56.048 -0.149 0.000 1.289 212 H CB 1.651 31.323 29.762 -0.151 0.000 1.400 212 H HN 0.380 nan 8.280 nan 0.000 0.493 213 P HA -0.213 nan 4.420 nan 0.000 0.214 213 P C 1.462 178.576 177.300 -0.311 0.000 1.169 213 P CA 2.245 65.216 63.100 -0.215 0.000 0.908 213 P CB 0.129 31.733 31.700 -0.158 0.000 0.791 214 A N -0.256 122.266 122.820 -0.497 0.000 2.009 214 A HA -0.248 4.071 4.320 -0.001 0.000 0.222 214 A C 2.137 179.543 177.584 -0.296 0.000 1.175 214 A CA 2.744 54.538 52.037 -0.405 0.000 0.651 214 A CB -1.547 17.198 19.000 -0.425 0.000 0.815 214 A HN 0.405 nan 8.150 nan 0.000 0.459 215 S N -3.005 112.477 115.700 -0.363 0.000 2.539 215 S HA 0.327 4.796 4.470 -0.001 0.000 0.221 215 S C 0.579 175.154 174.600 -0.042 0.000 0.987 215 S CA 0.763 58.921 58.200 -0.071 0.000 0.929 215 S CB -0.052 63.235 63.200 0.144 0.000 0.832 215 S HN 0.871 nan 8.310 nan 0.000 0.492 216 S N 0.952 116.599 115.700 -0.087 0.000 3.698 216 S HA -0.131 4.338 4.470 -0.001 0.000 0.338 216 S C 0.108 174.694 174.600 -0.023 0.000 1.089 216 S CA 0.950 59.119 58.200 -0.052 0.000 0.991 216 S CB -2.368 60.810 63.200 -0.036 0.000 0.909 216 S HN 0.762 nan 8.310 nan 0.000 0.485 217 T N 1.585 116.137 114.554 -0.003 0.000 2.875 217 T HA 0.618 4.968 4.350 -0.001 0.000 0.284 217 T C -0.055 174.636 174.700 -0.014 0.000 0.995 217 T CA -0.435 61.673 62.100 0.013 0.000 1.060 217 T CB 1.488 70.393 68.868 0.062 0.000 0.967 217 T HN 0.240 nan 8.240 nan 0.000 0.476 218 K N 2.112 122.493 120.400 -0.031 0.000 2.513 218 K HA 0.670 4.990 4.320 -0.001 0.000 0.251 218 K C -1.917 174.647 176.600 -0.060 0.000 0.939 218 K CA -0.632 55.624 56.287 -0.051 0.000 0.793 218 K CB 1.411 33.884 32.500 -0.046 0.000 1.241 218 K HN 0.385 nan 8.250 nan 0.000 0.431 219 V N 3.237 123.100 119.914 -0.084 0.000 2.808 219 V HA 0.490 4.609 4.120 -0.001 0.000 0.308 219 V C -1.356 174.673 176.094 -0.108 0.000 1.099 219 V CA -0.896 61.349 62.300 -0.091 0.000 0.920 219 V CB 2.326 34.084 31.823 -0.109 0.000 1.014 219 V HN 0.810 nan 8.190 nan 0.000 0.425 220 D N 3.254 123.601 120.400 -0.088 0.000 2.454 220 D HA 0.324 4.964 4.640 -0.001 0.000 0.247 220 D C -0.642 175.612 176.300 -0.077 0.000 1.129 220 D CA -0.608 53.337 54.000 -0.092 0.000 0.877 220 D CB 2.448 43.210 40.800 -0.063 0.000 1.082 220 D HN 0.288 nan 8.370 nan 0.000 0.537 221 K N 2.116 122.456 120.400 -0.100 0.000 2.263 221 K HA 0.207 4.526 4.320 -0.001 0.000 0.272 221 K C -0.228 176.355 176.600 -0.027 0.000 1.033 221 K CA -0.482 55.769 56.287 -0.060 0.000 0.884 221 K CB 0.763 33.220 32.500 -0.070 0.000 1.107 221 K HN 0.054 nan 8.250 nan 0.000 0.460 222 K N 3.671 124.076 120.400 0.008 0.000 2.298 222 K HA 0.197 4.516 4.320 -0.001 0.000 0.280 222 K C -0.329 176.314 176.600 0.071 0.000 1.032 222 K CA -0.531 55.780 56.287 0.040 0.000 0.958 222 K CB 0.646 33.167 32.500 0.035 0.000 0.978 222 K HN 0.391 nan 8.250 nan 0.000 0.472 223 I N 3.238 123.875 120.570 0.112 0.000 2.269 223 I HA 0.108 4.278 4.170 -0.001 0.000 0.293 223 I C 0.098 176.271 176.117 0.093 0.000 1.106 223 I CA 0.331 61.709 61.300 0.131 0.000 1.248 223 I CB 0.662 38.786 38.000 0.207 0.000 1.444 223 I HN 0.543 nan 8.210 nan 0.000 0.497 224 A N 8.657 131.521 122.820 0.073 0.000 2.324 224 A HA 0.884 5.203 4.320 -0.001 0.000 0.330 224 A C -2.353 175.261 177.584 0.051 0.000 1.165 224 A CA -1.340 50.730 52.037 0.055 0.000 0.813 224 A CB 0.380 19.407 19.000 0.045 0.000 1.197 224 A HN 0.478 nan 8.150 nan 0.000 0.484 225 P HA 0.281 nan 4.420 nan 0.000 0.275 225 P C 0.466 177.784 177.300 0.030 0.000 1.228 225 P CA 0.159 63.279 63.100 0.034 0.000 0.786 225 P CB 0.909 32.625 31.700 0.027 0.000 0.927 226 G N 0.000 108.817 108.800 0.028 0.000 5.446 226 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 226 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 226 G CA 0.000 45.114 45.100 0.023 0.000 0.502 226 G HN 0.000 nan 8.290 nan 0.000 0.925