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 1a2z_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKVLITGFE PFGGDSKNPT EQIAKYFDRK QIGNAMVYGR VLPVSVKRAT DATA SEQUENCE IELKRYLEEI KPEIVINLGL APTYSNITVE RIAVNIIDAR IPDNDGYQPI DATA SEQUENCE DEKIEEDAPL AYMATLPVRA ITKTLRDNGI PATISYSAGT YLCNYVMFKT DATA SEQUENCE LHFSKIEGYP LKAGFIHVPY TPDQVVNKFF LLGKNTPSMC LEAEIKAIEL DATA SEQUENCE AVKVSLDYLE KDRDDIKIPL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 K N 2.919 123.330 120.400 0.019 0.000 2.127 2 K HA 0.587 4.907 4.320 -0.000 0.000 0.240 2 K C -0.935 175.697 176.600 0.053 0.000 1.024 2 K CA -0.401 55.900 56.287 0.023 0.000 0.918 2 K CB 0.823 33.333 32.500 0.017 0.000 1.108 2 K HN 0.579 nan 8.250 nan 0.000 0.485 3 K N 0.689 121.122 120.400 0.055 0.000 2.426 3 K HA 0.407 4.726 4.320 -0.000 0.000 0.254 3 K C -1.103 175.542 176.600 0.075 0.000 0.936 3 K CA -0.700 55.659 56.287 0.120 0.000 0.801 3 K CB 2.079 34.599 32.500 0.034 0.000 1.139 3 K HN 0.145 nan 8.250 nan 0.000 0.424 4 V N 3.827 123.819 119.914 0.131 0.000 2.555 4 V HA 0.383 4.503 4.120 -0.000 0.000 0.302 4 V C -0.861 175.283 176.094 0.084 0.000 1.038 4 V CA -0.998 61.334 62.300 0.053 0.000 0.887 4 V CB 1.685 33.508 31.823 -0.000 0.000 0.991 4 V HN 0.546 nan 8.190 nan 0.000 0.434 5 L N 6.287 127.510 121.223 0.000 0.000 2.296 5 L HA 0.646 4.986 4.340 -0.000 0.000 0.286 5 L C -0.787 176.039 176.870 -0.074 0.000 1.023 5 L CA 0.027 54.855 54.840 -0.020 0.000 0.812 5 L CB 1.253 43.267 42.059 -0.075 0.000 1.223 5 L HN 0.403 nan 8.230 nan 0.000 0.421 6 I N 4.328 124.850 120.570 -0.081 0.000 2.362 6 I HA 0.410 4.580 4.170 -0.000 0.000 0.289 6 I C 0.259 176.293 176.117 -0.140 0.000 0.994 6 I CA -0.238 60.988 61.300 -0.123 0.000 1.158 6 I CB 1.475 39.414 38.000 -0.102 0.000 1.315 6 I HN 0.749 nan 8.210 nan 0.000 0.451 7 T N 2.290 116.731 114.554 -0.188 0.000 2.918 7 T HA 0.896 5.246 4.350 -0.000 0.000 0.286 7 T C 0.062 174.612 174.700 -0.251 0.000 1.026 7 T CA -0.690 61.273 62.100 -0.228 0.000 1.031 7 T CB 2.461 71.175 68.868 -0.257 0.000 1.046 7 T HN 0.736 nan 8.240 nan 0.000 0.479 8 G N 0.349 109.000 108.800 -0.247 0.000 3.176 8 G HA2 0.752 4.712 3.960 -0.000 0.000 0.272 8 G HA3 0.752 4.712 3.960 -0.000 0.000 0.272 8 G C -1.835 172.886 174.900 -0.299 0.000 1.349 8 G CA -1.071 43.926 45.100 -0.171 0.000 0.953 8 G HN 0.614 nan 8.290 nan 0.000 0.559 9 F N -0.348 119.627 119.950 0.041 0.000 2.588 9 F HA 0.442 4.969 4.527 -0.000 0.000 0.314 9 F C 0.442 176.284 175.800 0.069 0.000 1.069 9 F CA -0.721 57.312 58.000 0.056 0.000 0.931 9 F CB 2.213 41.250 39.000 0.062 0.000 1.260 9 F HN 0.388 nan 8.300 nan 0.000 0.465 10 E N 1.784 122.163 120.200 0.298 0.000 2.391 10 E HA 0.213 4.563 4.350 -0.000 0.000 0.255 10 E C -2.380 174.363 176.600 0.239 0.000 1.187 10 E CA -1.643 54.886 56.400 0.215 0.000 0.941 10 E CB 0.090 29.900 29.700 0.183 0.000 1.010 10 E HN 0.169 nan 8.360 nan 0.000 0.458 11 P HA -0.027 nan 4.420 nan 0.000 0.266 11 P C -1.181 176.300 177.300 0.301 0.000 1.195 11 P CA 0.655 63.880 63.100 0.209 0.000 0.768 11 P CB 0.303 32.091 31.700 0.147 0.000 0.838 12 F N 1.274 121.275 119.950 0.084 0.000 2.685 12 F HA 0.620 5.147 4.527 -0.000 0.000 0.315 12 F C 0.801 176.638 175.800 0.062 0.000 1.126 12 F CA 0.673 58.717 58.000 0.072 0.000 0.950 12 F CB 1.458 40.499 39.000 0.070 0.000 1.360 12 F HN 0.657 nan 8.300 nan 0.000 0.469 13 G N 1.756 110.105 108.800 -0.752 0.000 2.547 13 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.271 13 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.271 13 G C 0.763 175.524 174.900 -0.232 0.000 1.209 13 G CA 0.095 44.907 45.100 -0.479 0.000 0.959 13 G HN 1.746 nan 8.290 nan 0.000 0.563 14 G N -0.147 108.586 108.800 -0.112 0.000 3.042 14 G HA2 0.367 4.327 3.960 -0.000 0.000 0.212 14 G HA3 0.367 4.327 3.960 -0.000 0.000 0.212 14 G C 0.192 175.082 174.900 -0.018 0.000 1.166 14 G CA 0.923 45.986 45.100 -0.061 0.000 0.767 14 G HN 0.644 nan 8.290 nan 0.000 0.546 15 D N 0.986 121.395 120.400 0.016 0.000 2.383 15 D HA 0.123 4.763 4.640 -0.000 0.000 0.252 15 D C 1.609 177.942 176.300 0.056 0.000 1.166 15 D CA 0.231 54.264 54.000 0.056 0.000 0.879 15 D CB 1.753 42.644 40.800 0.151 0.000 1.164 15 D HN 0.236 nan 8.370 nan 0.000 0.462 16 S N 2.109 117.832 115.700 0.038 0.000 2.527 16 S HA -0.007 4.463 4.470 -0.000 0.000 0.222 16 S C 0.633 175.271 174.600 0.062 0.000 0.985 16 S CA 0.457 58.682 58.200 0.042 0.000 0.921 16 S CB 0.400 63.613 63.200 0.022 0.000 0.772 16 S HN 0.318 nan 8.310 nan 0.000 0.529 17 K N 0.702 121.148 120.400 0.077 0.000 2.444 17 K HA 0.472 4.792 4.320 -0.000 0.000 0.252 17 K C -1.480 175.197 176.600 0.129 0.000 0.993 17 K CA -0.874 55.466 56.287 0.090 0.000 0.847 17 K CB 1.107 33.648 32.500 0.069 0.000 1.340 17 K HN 0.017 nan 8.250 nan 0.000 0.446 18 N N 1.852 120.629 118.700 0.129 0.000 2.461 18 N HA 0.230 4.970 4.740 -0.000 0.000 0.284 18 N C -2.296 173.288 175.510 0.123 0.000 1.049 18 N CA -2.106 51.034 53.050 0.150 0.000 0.889 18 N CB 1.720 40.316 38.487 0.182 0.000 1.365 18 N HN 0.194 nan 8.380 nan 0.000 0.499 19 P HA -0.087 nan 4.420 nan 0.000 0.222 19 P C 1.084 178.432 177.300 0.081 0.000 1.147 19 P CA 1.234 64.385 63.100 0.085 0.000 0.790 19 P CB 0.029 31.778 31.700 0.082 0.000 0.780 20 T N -2.887 111.728 114.554 0.102 0.000 2.995 20 T HA -0.113 4.236 4.350 -0.000 0.000 0.269 20 T C 1.857 176.605 174.700 0.080 0.000 1.091 20 T CA 0.858 63.012 62.100 0.090 0.000 1.128 20 T CB -0.656 68.275 68.868 0.105 0.000 0.891 20 T HN 0.204 nan 8.240 nan 0.000 0.492 21 E N 0.923 121.179 120.200 0.094 0.000 2.047 21 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 21 E C 2.358 178.995 176.600 0.061 0.000 0.987 21 E CA 0.955 57.399 56.400 0.074 0.000 0.799 21 E CB -0.127 29.626 29.700 0.088 0.000 0.752 21 E HN 0.456 nan 8.360 nan 0.000 0.449 22 Q N 0.436 120.271 119.800 0.060 0.000 2.124 22 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 22 Q C 2.067 178.101 176.000 0.057 0.000 0.977 22 Q CA 1.395 57.226 55.803 0.046 0.000 0.850 22 Q CB -0.064 28.690 28.738 0.027 0.000 0.901 22 Q HN 0.418 nan 8.270 nan 0.000 0.429 23 I N -0.315 120.298 120.570 0.071 0.000 2.233 23 I HA -0.239 3.930 4.170 -0.000 0.000 0.243 23 I C 2.149 178.404 176.117 0.229 0.000 1.093 23 I CA 0.946 62.324 61.300 0.129 0.000 1.380 23 I CB -0.413 37.681 38.000 0.156 0.000 1.067 23 I HN 0.171 nan 8.210 nan 0.000 0.413 24 A N 0.927 123.834 122.820 0.145 0.000 1.902 24 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 24 A C 2.294 179.932 177.584 0.090 0.000 1.181 24 A CA 1.675 53.781 52.037 0.114 0.000 0.623 24 A CB -0.462 18.542 19.000 0.008 0.000 0.818 24 A HN 0.322 nan 8.150 nan 0.000 0.443 25 K N -1.801 118.634 120.400 0.059 0.000 2.097 25 K HA -0.158 4.161 4.320 -0.000 0.000 0.206 25 K C 1.955 178.560 176.600 0.008 0.000 1.049 25 K CA 1.614 57.916 56.287 0.024 0.000 0.933 25 K CB -0.376 32.138 32.500 0.022 0.000 0.717 25 K HN 0.622 nan 8.250 nan 0.000 0.442 26 Y N 0.464 120.693 120.300 -0.117 0.000 2.145 26 Y HA -0.224 4.325 4.550 -0.000 0.000 0.286 26 Y C 1.657 177.376 175.900 -0.301 0.000 1.145 26 Y CA 1.548 59.496 58.100 -0.253 0.000 1.148 26 Y CB -0.187 38.022 38.460 -0.419 0.000 0.981 26 Y HN -0.086 nan 8.280 nan 0.000 0.507 27 F N 0.414 120.364 119.950 0.000 0.000 2.558 27 F HA 0.033 4.560 4.527 -0.000 0.000 0.298 27 F C 0.839 176.540 175.800 -0.163 0.000 1.119 27 F CA 0.645 58.586 58.000 -0.098 0.000 1.451 27 F CB -0.650 38.361 39.000 0.019 0.000 1.091 27 F HN -0.026 nan 8.300 nan 0.000 0.563 28 D N 0.630 121.022 120.400 -0.012 0.000 2.458 28 D HA 0.035 4.675 4.640 -0.000 0.000 0.243 28 D C 0.527 176.727 176.300 -0.168 0.000 1.146 28 D CA 0.385 54.333 54.000 -0.087 0.000 0.877 28 D CB 0.321 41.072 40.800 -0.081 0.000 1.176 28 D HN 0.126 nan 8.370 nan 0.000 0.461 29 R N 0.705 121.057 120.500 -0.248 0.000 3.641 29 R HA -0.213 4.126 4.340 -0.000 0.000 0.286 29 R C -0.372 175.805 176.300 -0.205 0.000 1.153 29 R CA 0.753 56.693 56.100 -0.267 0.000 0.775 29 R CB -1.323 28.853 30.300 -0.206 0.000 1.215 29 R HN 0.461 nan 8.270 nan 0.000 0.474 30 K N 0.638 120.937 120.400 -0.168 0.000 2.203 30 K HA 0.340 4.660 4.320 -0.000 0.000 0.251 30 K C -0.158 176.397 176.600 -0.075 0.000 0.944 30 K CA -0.692 55.521 56.287 -0.123 0.000 0.829 30 K CB 1.531 33.964 32.500 -0.112 0.000 1.125 30 K HN 0.037 nan 8.250 nan 0.000 0.430 31 Q N 2.106 121.874 119.800 -0.053 0.000 2.257 31 Q HA 0.441 4.781 4.340 -0.000 0.000 0.255 31 Q C -0.681 175.325 176.000 0.011 0.000 0.920 31 Q CA -0.331 55.455 55.803 -0.029 0.000 0.927 31 Q CB 1.475 30.195 28.738 -0.029 0.000 1.229 31 Q HN 0.392 nan 8.270 nan 0.000 0.433 32 I N 1.751 122.330 120.570 0.016 0.000 2.466 32 I HA 0.402 4.571 4.170 -0.000 0.000 0.289 32 I C 0.769 176.894 176.117 0.014 0.000 1.026 32 I CA -0.401 60.917 61.300 0.031 0.000 1.078 32 I CB 1.655 39.671 38.000 0.026 0.000 1.249 32 I HN 0.905 nan 8.210 nan 0.000 0.429 33 G N 5.605 114.415 108.800 0.017 0.000 2.596 33 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.295 33 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.295 33 G C 0.364 175.267 174.900 0.006 0.000 1.240 33 G CA 0.584 45.691 45.100 0.011 0.000 0.985 33 G HN 0.818 nan 8.290 nan 0.000 0.555 34 N N 1.651 120.355 118.700 0.005 0.000 2.455 34 N HA 0.491 5.230 4.740 -0.000 0.000 0.258 34 N C 0.167 175.681 175.510 0.006 0.000 1.158 34 N CA 0.460 53.512 53.050 0.004 0.000 0.893 34 N CB -0.319 38.169 38.487 0.002 0.000 1.173 34 N HN 0.946 nan 8.380 nan 0.000 0.503 35 A N 0.788 123.612 122.820 0.007 0.000 2.469 35 A HA 0.606 4.926 4.320 -0.000 0.000 0.299 35 A C -0.965 176.622 177.584 0.005 0.000 1.098 35 A CA -0.675 51.371 52.037 0.015 0.000 0.737 35 A CB 1.608 20.618 19.000 0.017 0.000 1.312 35 A HN 0.346 nan 8.150 nan 0.000 0.414 36 M N 1.796 121.409 119.600 0.021 0.000 2.209 36 M HA 0.579 5.059 4.480 -0.000 0.000 0.355 36 M C -1.248 175.039 176.300 -0.022 0.000 1.171 36 M CA -0.389 54.886 55.300 -0.042 0.000 1.069 36 M CB 1.107 33.672 32.600 -0.058 0.000 1.622 36 M HN 0.376 nan 8.290 nan 0.000 0.459 37 V N 6.179 126.026 119.914 -0.112 0.000 2.472 37 V HA 0.428 4.548 4.120 -0.000 0.000 0.290 37 V C -1.154 174.815 176.094 -0.209 0.000 1.037 37 V CA -0.537 61.737 62.300 -0.044 0.000 0.908 37 V CB 1.171 32.987 31.823 -0.012 0.000 0.985 37 V HN 0.722 nan 8.190 nan 0.000 0.454 38 Y N 1.760 122.024 120.300 -0.059 0.000 2.335 38 Y HA 0.713 5.263 4.550 -0.000 0.000 0.338 38 Y C 0.682 176.518 175.900 -0.107 0.000 0.977 38 Y CA -0.715 57.334 58.100 -0.086 0.000 1.114 38 Y CB 2.031 40.427 38.460 -0.107 0.000 1.182 38 Y HN 0.716 nan 8.280 nan 0.000 0.463 39 G N 4.228 113.026 108.800 -0.003 0.000 2.478 39 G HA2 0.728 4.688 3.960 -0.000 0.000 0.317 39 G HA3 0.728 4.688 3.960 -0.000 0.000 0.317 39 G C -0.787 174.032 174.900 -0.134 0.000 1.259 39 G CA -0.817 44.262 45.100 -0.035 0.000 0.933 39 G HN 0.369 nan 8.290 nan 0.000 0.478 40 R N 1.235 121.606 120.500 -0.215 0.000 2.744 40 R HA 0.524 4.864 4.340 -0.000 0.000 0.279 40 R C -1.259 174.916 176.300 -0.209 0.000 0.977 40 R CA -0.823 55.073 56.100 -0.339 0.000 0.906 40 R CB 2.320 32.103 30.300 -0.862 0.000 1.197 40 R HN 0.335 nan 8.270 nan 0.000 0.463 41 V N 4.133 123.974 119.914 -0.121 0.000 2.370 41 V HA 0.433 4.552 4.120 -0.000 0.000 0.283 41 V C 0.333 176.411 176.094 -0.025 0.000 1.023 41 V CA -0.754 61.505 62.300 -0.069 0.000 0.857 41 V CB 1.571 33.391 31.823 -0.004 0.000 0.985 41 V HN 0.473 nan 8.190 nan 0.000 0.443 42 L N 7.589 128.741 121.223 -0.119 0.000 2.357 42 L HA 0.521 4.861 4.340 -0.000 0.000 0.273 42 L C -2.047 174.874 176.870 0.083 0.000 1.080 42 L CA -1.722 53.078 54.840 -0.068 0.000 0.803 42 L CB 1.826 43.699 42.059 -0.311 0.000 1.174 42 L HN 0.419 nan 8.230 nan 0.000 0.443 43 P HA 0.056 nan 4.420 nan 0.000 0.276 43 P C -0.518 176.900 177.300 0.197 0.000 1.244 43 P CA -0.338 62.853 63.100 0.152 0.000 0.801 43 P CB 1.308 33.064 31.700 0.094 0.000 1.006 44 V N 1.569 121.547 119.914 0.107 0.000 2.153 44 V HA 0.221 4.341 4.120 -0.000 0.000 0.250 44 V C 0.789 176.795 176.094 -0.147 0.000 1.334 44 V CA 0.650 62.866 62.300 -0.139 0.000 1.249 44 V CB -0.990 30.535 31.823 -0.497 0.000 1.371 44 V HN 0.732 nan 8.190 nan 0.000 0.498 45 S N 2.673 118.320 115.700 -0.088 0.000 2.652 45 S HA 0.321 4.791 4.470 -0.000 0.000 0.273 45 S C 0.515 175.053 174.600 -0.104 0.000 1.172 45 S CA -0.497 57.661 58.200 -0.069 0.000 1.009 45 S CB 1.844 65.040 63.200 -0.007 0.000 1.094 45 S HN 0.082 nan 8.310 nan 0.000 0.471 46 V N 6.213 126.023 119.914 -0.174 0.000 2.252 46 V HA -0.179 3.941 4.120 -0.000 0.000 0.249 46 V C 2.765 178.753 176.094 -0.178 0.000 1.056 46 V CA 2.440 64.558 62.300 -0.304 0.000 1.022 46 V CB -0.742 30.897 31.823 -0.307 0.000 0.641 46 V HN 0.941 nan 8.190 nan 0.000 0.445 47 K N 0.241 120.543 120.400 -0.163 0.000 2.009 47 K HA -0.222 4.097 4.320 -0.000 0.000 0.210 47 K C 2.383 178.954 176.600 -0.049 0.000 1.049 47 K CA 1.919 58.134 56.287 -0.120 0.000 0.929 47 K CB -0.150 32.263 32.500 -0.145 0.000 0.714 47 K HN 0.332 nan 8.250 nan 0.000 0.440 48 R N -0.136 120.343 120.500 -0.035 0.000 2.115 48 R HA 0.033 4.373 4.340 -0.000 0.000 0.226 48 R C 2.324 178.626 176.300 0.003 0.000 1.100 48 R CA 0.957 57.049 56.100 -0.015 0.000 0.980 48 R CB -0.206 30.092 30.300 -0.003 0.000 0.875 48 R HN 0.288 nan 8.270 nan 0.000 0.445 49 A N 0.310 123.150 122.820 0.032 0.000 1.969 49 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 49 A C 1.997 179.637 177.584 0.094 0.000 1.169 49 A CA 1.735 53.818 52.037 0.078 0.000 0.635 49 A CB -0.666 18.428 19.000 0.157 0.000 0.810 49 A HN 0.237 nan 8.150 nan 0.000 0.445 50 T N 0.422 115.052 114.554 0.125 0.000 2.674 50 T HA -0.112 4.238 4.350 -0.000 0.000 0.265 50 T C 1.812 176.535 174.700 0.039 0.000 1.039 50 T CA 1.630 63.822 62.100 0.152 0.000 1.150 50 T CB -0.395 68.584 68.868 0.186 0.000 0.864 50 T HN 0.432 nan 8.240 nan 0.000 0.427 51 I N 0.849 121.418 120.570 -0.002 0.000 2.179 51 I HA -0.155 4.015 4.170 -0.000 0.000 0.242 51 I C 2.664 178.697 176.117 -0.141 0.000 1.088 51 I CA 1.416 62.684 61.300 -0.053 0.000 1.357 51 I CB -0.374 37.596 38.000 -0.050 0.000 1.051 51 I HN 0.328 nan 8.210 nan 0.000 0.409 52 E N 0.520 120.614 120.200 -0.177 0.000 2.047 52 E HA -0.249 4.101 4.350 -0.000 0.000 0.191 52 E C 2.129 178.428 176.600 -0.502 0.000 0.987 52 E CA 1.141 57.294 56.400 -0.411 0.000 0.799 52 E CB -0.210 29.332 29.700 -0.263 0.000 0.752 52 E HN 0.300 nan 8.360 nan 0.000 0.449 53 L N 1.959 123.079 121.223 -0.171 0.000 2.012 53 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 53 L C 2.274 179.038 176.870 -0.178 0.000 1.073 53 L CA 1.936 56.729 54.840 -0.079 0.000 0.748 53 L CB -0.308 41.738 42.059 -0.021 0.000 0.891 53 L HN -0.079 nan 8.230 nan 0.000 0.431 54 K N -0.560 119.743 120.400 -0.163 0.000 2.057 54 K HA -0.260 4.060 4.320 -0.000 0.000 0.207 54 K C 2.442 178.951 176.600 -0.151 0.000 1.049 54 K CA 1.638 57.830 56.287 -0.158 0.000 0.931 54 K CB -0.201 32.291 32.500 -0.012 0.000 0.714 54 K HN 0.348 nan 8.250 nan 0.000 0.440 55 R N -0.520 119.857 120.500 -0.206 0.000 2.083 55 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 55 R C 2.150 178.359 176.300 -0.151 0.000 1.137 55 R CA 1.900 57.878 56.100 -0.203 0.000 0.951 55 R CB -0.369 29.736 30.300 -0.326 0.000 0.851 55 R HN 0.228 nan 8.270 nan 0.000 0.434 56 Y N 0.828 121.074 120.300 -0.090 0.000 2.181 56 Y HA -0.187 4.363 4.550 -0.000 0.000 0.288 56 Y C 2.171 177.984 175.900 -0.145 0.000 1.146 56 Y CA 1.051 59.085 58.100 -0.111 0.000 1.164 56 Y CB -0.652 37.740 38.460 -0.114 0.000 0.982 56 Y HN 0.064 nan 8.280 nan 0.000 0.515 57 L N -0.270 120.904 121.223 -0.080 0.000 2.017 57 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 57 L C 2.262 179.173 176.870 0.069 0.000 1.073 57 L CA 1.666 56.386 54.840 -0.201 0.000 0.745 57 L CB -0.510 41.004 42.059 -0.908 0.000 0.894 57 L HN 0.235 nan 8.230 nan 0.000 0.432 58 E N -0.489 119.762 120.200 0.086 0.000 2.152 58 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 58 E C 2.101 178.760 176.600 0.098 0.000 0.983 58 E CA 0.729 57.270 56.400 0.235 0.000 0.818 58 E CB 0.109 29.924 29.700 0.192 0.000 0.758 58 E HN 0.500 nan 8.360 nan 0.000 0.467 59 E N 0.414 120.635 120.200 0.036 0.000 2.076 59 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 59 E C 2.135 178.687 176.600 -0.080 0.000 0.979 59 E CA 0.770 57.167 56.400 -0.006 0.000 0.807 59 E CB 0.089 29.800 29.700 0.020 0.000 0.761 59 E HN 0.308 nan 8.360 nan 0.000 0.454 60 I N 0.597 121.084 120.570 -0.137 0.000 2.584 60 I HA -0.092 4.078 4.170 -0.000 0.000 0.255 60 I C 0.330 176.287 176.117 -0.266 0.000 1.145 60 I CA 0.258 61.364 61.300 -0.324 0.000 1.462 60 I CB -0.001 37.700 38.000 -0.499 0.000 1.102 60 I HN -0.087 nan 8.210 nan 0.000 0.433 61 K N 1.062 121.364 120.400 -0.164 0.000 3.419 61 K HA -0.144 4.176 4.320 -0.000 0.000 0.272 61 K C -2.286 174.195 176.600 -0.199 0.000 0.973 61 K CA -0.197 55.911 56.287 -0.298 0.000 0.749 61 K CB -1.476 30.677 32.500 -0.578 0.000 1.403 61 K HN 0.301 nan 8.250 nan 0.000 0.456 62 P HA 0.031 nan 4.420 nan 0.000 0.275 62 P C 0.074 177.404 177.300 0.049 0.000 1.228 62 P CA 0.106 63.186 63.100 -0.034 0.000 0.786 62 P CB 0.926 32.601 31.700 -0.042 0.000 0.927 63 E N 1.043 121.255 120.200 0.021 0.000 2.230 63 E HA 0.116 4.466 4.350 -0.000 0.000 0.192 63 E C 0.384 177.007 176.600 0.039 0.000 0.987 63 E CA 0.936 57.362 56.400 0.043 0.000 0.841 63 E CB -0.093 29.620 29.700 0.022 0.000 0.783 63 E HN 0.470 nan 8.360 nan 0.000 0.481 64 I N 0.186 120.766 120.570 0.018 0.000 2.582 64 I HA 0.293 4.463 4.170 -0.000 0.000 0.292 64 I C -1.207 174.896 176.117 -0.023 0.000 1.066 64 I CA -1.015 60.283 61.300 -0.003 0.000 1.053 64 I CB 2.515 40.507 38.000 -0.014 0.000 1.241 64 I HN -0.317 nan 8.210 nan 0.000 0.421 65 V N 6.822 126.713 119.914 -0.039 0.000 2.531 65 V HA 0.495 4.614 4.120 -0.000 0.000 0.301 65 V C -0.368 175.673 176.094 -0.088 0.000 1.034 65 V CA -0.443 61.818 62.300 -0.066 0.000 0.865 65 V CB 2.176 33.959 31.823 -0.068 0.000 0.995 65 V HN 0.448 nan 8.190 nan 0.000 0.424 66 I N 4.771 125.266 120.570 -0.126 0.000 2.420 66 I HA 0.400 4.570 4.170 -0.000 0.000 0.282 66 I C -0.336 175.635 176.117 -0.244 0.000 1.019 66 I CA -0.498 60.699 61.300 -0.171 0.000 1.130 66 I CB 1.376 39.265 38.000 -0.186 0.000 1.262 66 I HN 0.554 nan 8.210 nan 0.000 0.454 67 N N 7.594 126.117 118.700 -0.295 0.000 2.514 67 N HA 0.493 5.233 4.740 -0.000 0.000 0.277 67 N C -0.644 174.274 175.510 -0.987 0.000 1.126 67 N CA -0.164 52.617 53.050 -0.449 0.000 0.978 67 N CB 1.992 40.375 38.487 -0.173 0.000 1.106 67 N HN 0.425 nan 8.380 nan 0.000 0.461 68 L N 0.460 121.243 121.223 -0.733 0.000 2.322 68 L HA 0.788 5.128 4.340 -0.000 0.000 0.269 68 L C 0.856 177.508 176.870 -0.363 0.000 1.012 68 L CA -0.920 53.498 54.840 -0.704 0.000 0.815 68 L CB 2.036 43.934 42.059 -0.270 0.000 1.295 68 L HN 0.494 nan 8.230 nan 0.000 0.438 69 G N 0.902 109.625 108.800 -0.129 0.000 2.704 69 G HA2 0.530 4.490 3.960 -0.000 0.000 0.293 69 G HA3 0.530 4.490 3.960 -0.000 0.000 0.293 69 G C -2.127 172.944 174.900 0.284 0.000 1.421 69 G CA -0.648 44.667 45.100 0.359 0.000 0.870 69 G HN 0.361 nan 8.290 nan 0.000 0.492 70 L N 1.235 122.595 121.223 0.228 0.000 2.305 70 L HA 0.772 5.112 4.340 -0.000 0.000 0.281 70 L C 0.421 177.282 176.870 -0.015 0.000 1.085 70 L CA -0.493 54.394 54.840 0.078 0.000 0.813 70 L CB 1.139 43.214 42.059 0.026 0.000 1.157 70 L HN 0.791 nan 8.230 nan 0.000 0.436 71 A N 6.774 129.436 122.820 -0.263 0.000 2.508 71 A HA 0.684 5.004 4.320 -0.000 0.000 0.336 71 A C -2.535 174.607 177.584 -0.738 0.000 1.360 71 A CA -1.542 50.049 52.037 -0.743 0.000 0.841 71 A CB -0.207 17.793 19.000 -1.666 0.000 1.136 71 A HN 0.642 nan 8.150 nan 0.000 0.489 72 P HA 0.084 nan 4.420 nan 0.000 0.262 72 P C 0.983 178.048 177.300 -0.392 0.000 1.182 72 P CA 2.028 64.600 63.100 -0.879 0.000 0.761 72 P CB 0.559 31.967 31.700 -0.487 0.000 0.795 73 T N -0.545 113.878 114.554 -0.219 0.000 7.058 73 T HA -0.250 4.100 4.350 -0.000 0.000 0.289 73 T C 0.364 175.114 174.700 0.084 0.000 2.142 73 T CA 0.349 62.461 62.100 0.019 0.000 3.531 73 T CB -2.514 66.389 68.868 0.058 0.000 1.423 73 T HN 0.150 nan 8.240 nan 0.000 1.040 74 Y N 2.866 123.080 120.300 -0.143 0.000 2.550 74 Y HA 0.499 5.049 4.550 -0.000 0.000 0.343 74 Y C 1.988 177.837 175.900 -0.084 0.000 1.245 74 Y CA -0.487 57.552 58.100 -0.102 0.000 1.462 74 Y CB 0.885 39.295 38.460 -0.083 0.000 1.340 74 Y HN 0.546 nan 8.280 nan 0.000 0.604 75 S N 0.155 115.884 115.700 0.049 0.000 2.578 75 S HA 0.229 4.699 4.470 -0.000 0.000 0.231 75 S C -0.114 174.496 174.600 0.016 0.000 0.994 75 S CA -0.486 57.714 58.200 -0.000 0.000 0.956 75 S CB -0.336 62.832 63.200 -0.053 0.000 0.870 75 S HN 0.758 nan 8.310 nan 0.000 0.494 76 N N 0.357 119.084 118.700 0.044 0.000 2.825 76 N HA 0.341 5.081 4.740 -0.000 0.000 0.253 76 N C -1.310 174.266 175.510 0.110 0.000 1.426 76 N CA -0.878 52.200 53.050 0.047 0.000 0.851 76 N CB 0.680 39.169 38.487 0.005 0.000 1.470 76 N HN -0.097 nan 8.380 nan 0.000 0.517 77 I N 1.390 122.016 120.570 0.093 0.000 2.692 77 I HA 0.087 4.257 4.170 -0.000 0.000 0.284 77 I C 0.878 177.079 176.117 0.140 0.000 1.159 77 I CA 0.405 61.780 61.300 0.124 0.000 1.423 77 I CB 0.303 38.349 38.000 0.076 0.000 1.380 77 I HN 0.666 nan 8.210 nan 0.000 0.580 78 T N 3.259 117.948 114.554 0.224 0.000 2.812 78 T HA 0.608 4.958 4.350 -0.000 0.000 0.282 78 T C -0.492 174.321 174.700 0.189 0.000 0.990 78 T CA -0.747 61.474 62.100 0.202 0.000 0.960 78 T CB 1.555 70.584 68.868 0.268 0.000 0.948 78 T HN 0.181 nan 8.240 nan 0.000 0.438 79 V N 3.998 123.970 119.914 0.097 0.000 2.348 79 V HA 0.316 4.436 4.120 -0.000 0.000 0.270 79 V C 0.262 176.380 176.094 0.042 0.000 1.037 79 V CA -0.764 61.571 62.300 0.060 0.000 0.872 79 V CB 0.768 32.592 31.823 0.001 0.000 1.002 79 V HN 0.855 nan 8.190 nan 0.000 0.464 80 E N 4.052 124.315 120.200 0.104 0.000 2.316 80 E HA 0.229 4.579 4.350 -0.000 0.000 0.275 80 E C 0.575 177.152 176.600 -0.037 0.000 1.029 80 E CA -0.142 56.300 56.400 0.071 0.000 0.871 80 E CB 1.713 31.525 29.700 0.187 0.000 1.022 80 E HN 0.499 nan 8.360 nan 0.000 0.418 81 R N 1.963 122.358 120.500 -0.175 0.000 2.279 81 R HA 0.172 4.512 4.340 -0.000 0.000 0.195 81 R C 0.187 176.453 176.300 -0.057 0.000 0.905 81 R CA 0.339 56.324 56.100 -0.192 0.000 1.044 81 R CB 0.634 30.629 30.300 -0.508 0.000 1.056 81 R HN 0.350 nan 8.270 nan 0.000 0.535 82 I N 1.026 121.584 120.570 -0.019 0.000 2.465 82 I HA 0.419 4.589 4.170 -0.000 0.000 0.291 82 I C -0.689 175.499 176.117 0.118 0.000 1.014 82 I CA -1.097 60.254 61.300 0.086 0.000 1.093 82 I CB 1.559 39.643 38.000 0.139 0.000 1.267 82 I HN -0.006 nan 8.210 nan 0.000 0.431 83 A N 6.612 129.538 122.820 0.177 0.000 2.318 83 A HA 0.764 5.084 4.320 -0.000 0.000 0.324 83 A C -0.376 177.431 177.584 0.373 0.000 1.170 83 A CA -0.547 51.648 52.037 0.264 0.000 0.810 83 A CB 1.336 20.523 19.000 0.312 0.000 1.198 83 A HN 0.583 nan 8.150 nan 0.000 0.484 84 V N 0.723 120.795 119.914 0.265 0.000 2.547 84 V HA 0.529 4.649 4.120 -0.000 0.000 0.299 84 V C 0.209 176.187 176.094 -0.192 0.000 1.040 84 V CA -0.939 61.429 62.300 0.113 0.000 0.913 84 V CB 1.776 33.619 31.823 0.034 0.000 0.992 84 V HN 0.763 nan 8.190 nan 0.000 0.449 85 N N 3.401 121.875 118.700 -0.377 0.000 3.243 85 N HA 0.363 5.103 4.740 -0.000 0.000 0.310 85 N C -0.788 174.462 175.510 -0.433 0.000 1.313 85 N CA 0.032 52.569 53.050 -0.855 0.000 1.204 85 N CB -0.932 37.217 38.487 -0.564 0.000 1.483 85 N HN 0.804 nan 8.380 nan 0.000 0.553 86 I N 1.008 121.396 120.570 -0.304 0.000 2.644 86 I HA 0.281 4.451 4.170 -0.000 0.000 0.291 86 I C -1.139 174.934 176.117 -0.073 0.000 1.180 86 I CA -1.014 60.200 61.300 -0.144 0.000 1.040 86 I CB 2.138 40.087 38.000 -0.085 0.000 1.255 86 I HN -0.084 nan 8.210 nan 0.000 0.422 87 I N 5.419 125.973 120.570 -0.027 0.000 2.382 87 I HA 0.519 4.689 4.170 -0.000 0.000 0.285 87 I C -1.333 174.774 176.117 -0.017 0.000 1.007 87 I CA 0.002 61.313 61.300 0.018 0.000 1.142 87 I CB 1.149 39.192 38.000 0.071 0.000 1.289 87 I HN 0.513 nan 8.210 nan 0.000 0.453 88 D N 6.098 126.503 120.400 0.008 0.000 2.936 88 D HA 0.815 5.455 4.640 -0.000 0.000 0.238 88 D C -1.621 174.699 176.300 0.034 0.000 1.248 88 D CA -0.203 53.792 54.000 -0.009 0.000 0.903 88 D CB 1.917 42.707 40.800 -0.017 0.000 1.544 88 D HN 0.727 nan 8.370 nan 0.000 0.543 89 A N 3.476 126.295 122.820 -0.002 0.000 2.515 89 A HA 0.651 4.971 4.320 -0.000 0.000 0.296 89 A C 0.344 177.879 177.584 -0.082 0.000 1.094 89 A CA -0.698 51.326 52.037 -0.022 0.000 0.718 89 A CB 1.965 21.044 19.000 0.131 0.000 1.307 89 A HN 0.595 nan 8.150 nan 0.000 0.408 90 R N 0.645 121.066 120.500 -0.132 0.000 2.142 90 R HA 0.235 4.575 4.340 -0.000 0.000 0.204 90 R C -0.188 176.067 176.300 -0.075 0.000 1.059 90 R CA 0.515 56.560 56.100 -0.092 0.000 1.055 90 R CB 0.033 30.281 30.300 -0.087 0.000 0.976 90 R HN 0.575 nan 8.270 nan 0.000 0.483 91 I N 4.092 124.593 120.570 -0.115 0.000 2.352 91 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 91 I C -2.158 174.018 176.117 0.098 0.000 1.036 91 I CA -3.309 57.972 61.300 -0.032 0.000 1.336 91 I CB 0.800 38.772 38.000 -0.048 0.000 1.407 91 I HN 0.061 nan 8.210 nan 0.000 0.497 92 P HA 0.065 nan 4.420 nan 0.000 0.269 92 P C -0.428 177.086 177.300 0.356 0.000 1.215 92 P CA -0.219 62.985 63.100 0.172 0.000 0.780 92 P CB 0.462 32.231 31.700 0.116 0.000 0.898 93 D N 0.941 121.511 120.400 0.285 0.000 2.380 93 D HA -0.021 4.619 4.640 -0.000 0.000 0.254 93 D C 0.736 177.211 176.300 0.290 0.000 1.288 93 D CA -0.110 54.028 54.000 0.231 0.000 1.008 93 D CB -0.307 40.494 40.800 0.001 0.000 1.099 93 D HN 0.122 nan 8.370 nan 0.000 0.537 94 N N -0.501 118.345 118.700 0.243 0.000 2.520 94 N HA -0.078 4.662 4.740 -0.000 0.000 0.185 94 N C 0.060 175.657 175.510 0.144 0.000 1.068 94 N CA 0.579 53.769 53.050 0.234 0.000 0.911 94 N CB -0.134 38.478 38.487 0.208 0.000 0.961 94 N HN 0.415 nan 8.380 nan 0.000 0.446 95 D N -0.724 119.747 120.400 0.119 0.000 2.340 95 D HA 0.161 4.801 4.640 -0.000 0.000 0.217 95 D C 1.159 177.527 176.300 0.113 0.000 1.081 95 D CA 0.156 54.210 54.000 0.091 0.000 0.842 95 D CB 0.125 40.958 40.800 0.054 0.000 0.934 95 D HN 0.233 nan 8.370 nan 0.000 0.511 96 G N 1.237 110.120 108.800 0.139 0.000 2.148 96 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.254 96 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.254 96 G C 0.009 175.007 174.900 0.163 0.000 0.981 96 G CA 0.059 45.236 45.100 0.129 0.000 0.670 96 G HN 0.419 nan 8.290 nan 0.000 0.528 97 Y N 1.000 121.319 120.300 0.032 0.000 2.335 97 Y HA 0.579 5.129 4.550 -0.000 0.000 0.331 97 Y C 0.386 176.305 175.900 0.031 0.000 1.094 97 Y CA -0.559 57.547 58.100 0.011 0.000 1.253 97 Y CB 1.166 39.609 38.460 -0.027 0.000 1.203 97 Y HN 0.210 nan 8.280 nan 0.000 0.508 98 Q N 9.439 129.027 119.800 -0.353 0.000 3.244 98 Q HA 0.328 4.668 4.340 -0.000 0.000 0.249 98 Q C -2.860 172.886 176.000 -0.423 0.000 0.951 98 Q CA -2.123 53.495 55.803 -0.308 0.000 0.740 98 Q CB 0.921 29.598 28.738 -0.102 0.000 1.334 98 Q HN 0.503 nan 8.270 nan 0.000 0.448 99 P HA 0.135 nan 4.420 nan 0.000 0.268 99 P C -0.534 176.644 177.300 -0.204 0.000 1.204 99 P CA -0.040 62.785 63.100 -0.459 0.000 0.768 99 P CB 0.850 32.277 31.700 -0.455 0.000 0.842 100 I N 2.780 123.276 120.570 -0.122 0.000 2.410 100 I HA 0.122 4.291 4.170 -0.000 0.000 0.286 100 I C 0.295 176.382 176.117 -0.051 0.000 1.009 100 I CA -0.371 60.885 61.300 -0.073 0.000 1.111 100 I CB 0.758 38.724 38.000 -0.056 0.000 1.262 100 I HN 0.427 nan 8.210 nan 0.000 0.443 101 D N 3.798 124.172 120.400 -0.043 0.000 2.689 101 D HA -0.167 4.473 4.640 -0.000 0.000 0.237 101 D C 0.254 176.535 176.300 -0.033 0.000 1.148 101 D CA 1.024 55.002 54.000 -0.035 0.000 0.656 101 D CB -0.253 40.529 40.800 -0.029 0.000 1.050 101 D HN 0.473 nan 8.370 nan 0.000 0.426 102 E N 0.241 120.422 120.200 -0.032 0.000 2.242 102 E HA 0.325 4.675 4.350 -0.000 0.000 0.275 102 E C 0.620 177.200 176.600 -0.034 0.000 1.002 102 E CA -0.640 55.750 56.400 -0.016 0.000 0.841 102 E CB 1.606 31.316 29.700 0.017 0.000 1.109 102 E HN 0.133 nan 8.360 nan 0.000 0.394 103 K N 1.963 122.339 120.400 -0.041 0.000 2.218 103 K HA 0.205 4.524 4.320 -0.000 0.000 0.276 103 K C 1.102 177.651 176.600 -0.085 0.000 1.022 103 K CA -0.193 56.039 56.287 -0.091 0.000 0.946 103 K CB 0.543 32.997 32.500 -0.077 0.000 1.000 103 K HN 0.434 nan 8.250 nan 0.000 0.468 104 I N 1.617 122.064 120.570 -0.204 0.000 2.277 104 I HA -0.081 4.089 4.170 -0.000 0.000 0.243 104 I C 0.305 176.354 176.117 -0.113 0.000 1.094 104 I CA 0.930 62.142 61.300 -0.147 0.000 1.393 104 I CB 0.142 37.883 38.000 -0.433 0.000 1.078 104 I HN 0.517 nan 8.210 nan 0.000 0.417 105 E N 1.089 121.184 120.200 -0.174 0.000 2.216 105 E HA 0.155 4.505 4.350 -0.000 0.000 0.260 105 E C 0.208 176.766 176.600 -0.069 0.000 0.880 105 E CA -0.240 56.096 56.400 -0.107 0.000 0.765 105 E CB 1.780 31.352 29.700 -0.214 0.000 1.174 105 E HN 0.068 nan 8.360 nan 0.000 0.417 106 E N 1.390 121.574 120.200 -0.025 0.000 2.118 106 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 106 E C 0.393 176.996 176.600 0.004 0.000 0.992 106 E CA 1.250 57.644 56.400 -0.010 0.000 0.804 106 E CB 0.334 30.038 29.700 0.007 0.000 0.741 106 E HN 0.457 nan 8.360 nan 0.000 0.458 107 D N -0.185 120.232 120.400 0.029 0.000 2.349 107 D HA 0.138 4.778 4.640 -0.000 0.000 0.214 107 D C 0.501 176.846 176.300 0.074 0.000 1.063 107 D CA 0.055 54.087 54.000 0.052 0.000 0.847 107 D CB 0.463 41.307 40.800 0.073 0.000 0.933 107 D HN -0.017 nan 8.370 nan 0.000 0.513 108 A N 2.099 124.957 122.820 0.064 0.000 2.287 108 A HA 0.466 4.785 4.320 -0.000 0.000 0.273 108 A C -2.173 175.411 177.584 -0.000 0.000 1.091 108 A CA -0.941 51.148 52.037 0.086 0.000 0.817 108 A CB 0.101 19.173 19.000 0.120 0.000 1.069 108 A HN -0.112 nan 8.150 nan 0.000 0.492 109 P HA 0.132 nan 4.420 nan 0.000 0.273 109 P C 0.885 178.129 177.300 -0.092 0.000 1.250 109 P CA -0.542 62.495 63.100 -0.106 0.000 0.793 109 P CB 0.398 32.008 31.700 -0.150 0.000 1.011 110 L N -0.268 120.919 121.223 -0.060 0.000 2.141 110 L HA 0.131 4.470 4.340 -0.000 0.000 0.209 110 L C 0.589 177.466 176.870 0.012 0.000 1.094 110 L CA 1.672 56.489 54.840 -0.039 0.000 0.763 110 L CB -1.018 41.026 42.059 -0.025 0.000 0.908 110 L HN 0.465 nan 8.230 nan 0.000 0.437 111 A N -2.735 120.075 122.820 -0.017 0.000 2.539 111 A HA 0.628 4.948 4.320 -0.000 0.000 0.296 111 A C -1.814 175.715 177.584 -0.091 0.000 1.073 111 A CA -0.489 51.577 52.037 0.048 0.000 0.700 111 A CB 0.782 19.828 19.000 0.076 0.000 1.296 111 A HN 0.046 nan 8.150 nan 0.000 0.405 112 Y N 0.021 120.366 120.300 0.076 0.000 2.485 112 Y HA 0.631 5.181 4.550 -0.000 0.000 0.345 112 Y C 0.269 176.166 175.900 -0.004 0.000 0.998 112 Y CA -0.845 57.230 58.100 -0.042 0.000 1.059 112 Y CB 2.264 40.587 38.460 -0.228 0.000 1.234 112 Y HN 0.784 nan 8.280 nan 0.000 0.461 113 M N 2.579 122.288 119.600 0.182 0.000 2.277 113 M HA 0.696 5.176 4.480 -0.000 0.000 0.350 113 M C -0.130 176.199 176.300 0.048 0.000 1.180 113 M CA -0.565 54.794 55.300 0.099 0.000 1.103 113 M CB 0.785 33.435 32.600 0.084 0.000 1.577 113 M HN 0.843 nan 8.290 nan 0.000 0.459 114 A N 2.436 125.272 122.820 0.026 0.000 2.483 114 A HA 0.293 4.612 4.320 -0.000 0.000 0.238 114 A C 0.762 178.335 177.584 -0.017 0.000 1.070 114 A CA 0.201 52.238 52.037 -0.000 0.000 0.770 114 A CB -0.170 18.829 19.000 -0.001 0.000 1.008 114 A HN 0.938 nan 8.150 nan 0.000 0.497 115 T N 0.218 114.753 114.554 -0.031 0.000 3.085 115 T HA 0.377 4.727 4.350 -0.000 0.000 0.264 115 T C 0.384 175.061 174.700 -0.037 0.000 1.019 115 T CA -0.237 61.844 62.100 -0.032 0.000 0.910 115 T CB -0.619 68.226 68.868 -0.039 0.000 1.059 115 T HN 0.387 nan 8.240 nan 0.000 0.542 116 L N 2.147 123.342 121.223 -0.047 0.000 2.472 116 L HA 0.358 4.698 4.340 -0.000 0.000 0.260 116 L C -1.849 174.956 176.870 -0.108 0.000 1.209 116 L CA -2.352 52.448 54.840 -0.068 0.000 0.817 116 L CB 0.196 42.213 42.059 -0.070 0.000 1.106 116 L HN -0.038 nan 8.230 nan 0.000 0.479 117 P HA 0.027 nan 4.420 nan 0.000 0.238 117 P C 0.853 177.997 177.300 -0.259 0.000 1.794 117 P CA -0.206 62.695 63.100 -0.331 0.000 1.088 117 P CB 0.284 31.520 31.700 -0.772 0.000 1.923 118 V N 1.915 121.737 119.914 -0.154 0.000 2.407 118 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 118 V C 2.201 178.235 176.094 -0.098 0.000 1.055 118 V CA 1.257 63.491 62.300 -0.110 0.000 1.049 118 V CB -1.324 30.445 31.823 -0.090 0.000 0.662 118 V HN 0.187 nan 8.190 nan 0.000 0.455 119 R N 1.388 121.828 120.500 -0.100 0.000 2.062 119 R HA 0.123 4.462 4.340 -0.000 0.000 0.229 119 R C 2.648 178.900 176.300 -0.081 0.000 1.128 119 R CA 1.437 57.498 56.100 -0.064 0.000 0.960 119 R CB -0.867 29.413 30.300 -0.033 0.000 0.855 119 R HN 0.574 nan 8.270 nan 0.000 0.432 120 A N 1.574 124.298 122.820 -0.160 0.000 1.940 120 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 120 A C 2.201 179.730 177.584 -0.091 0.000 1.176 120 A CA 1.311 53.264 52.037 -0.141 0.000 0.631 120 A CB -0.543 18.237 19.000 -0.367 0.000 0.814 120 A HN 0.187 nan 8.150 nan 0.000 0.446 121 I N -0.660 119.838 120.570 -0.120 0.000 2.179 121 I HA -0.225 3.944 4.170 -0.000 0.000 0.242 121 I C 2.638 178.735 176.117 -0.034 0.000 1.088 121 I CA 1.794 63.052 61.300 -0.069 0.000 1.357 121 I CB -0.630 37.324 38.000 -0.077 0.000 1.051 121 I HN 0.255 nan 8.210 nan 0.000 0.409 122 T N 0.490 115.024 114.554 -0.035 0.000 2.708 122 T HA -0.250 4.099 4.350 -0.000 0.000 0.266 122 T C 1.938 176.637 174.700 -0.002 0.000 1.037 122 T CA 1.541 63.633 62.100 -0.012 0.000 1.146 122 T CB -0.227 68.635 68.868 -0.010 0.000 0.865 122 T HN 0.300 nan 8.240 nan 0.000 0.435 123 K N 0.448 120.847 120.400 -0.002 0.000 2.097 123 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 123 K C 2.257 178.866 176.600 0.015 0.000 1.049 123 K CA 1.508 57.801 56.287 0.010 0.000 0.933 123 K CB -0.262 32.247 32.500 0.016 0.000 0.717 123 K HN 0.244 nan 8.250 nan 0.000 0.442 124 T N 1.759 116.322 114.554 0.014 0.000 2.746 124 T HA -0.113 4.236 4.350 -0.000 0.000 0.267 124 T C 1.697 176.408 174.700 0.018 0.000 1.039 124 T CA 0.994 63.106 62.100 0.021 0.000 1.142 124 T CB -0.089 68.794 68.868 0.025 0.000 0.866 124 T HN 0.056 nan 8.240 nan 0.000 0.444 125 L N 1.081 122.312 121.223 0.012 0.000 2.017 125 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 125 L C 2.574 179.454 176.870 0.017 0.000 1.073 125 L CA 1.662 56.511 54.840 0.015 0.000 0.745 125 L CB -0.726 41.341 42.059 0.013 0.000 0.894 125 L HN 0.160 nan 8.230 nan 0.000 0.432 126 R N -0.576 119.933 120.500 0.015 0.000 2.096 126 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 126 R C 1.755 178.065 176.300 0.016 0.000 1.127 126 R CA 1.313 57.422 56.100 0.015 0.000 0.968 126 R CB -0.442 29.867 30.300 0.015 0.000 0.861 126 R HN 0.371 nan 8.270 nan 0.000 0.440 127 D N 0.215 120.626 120.400 0.018 0.000 2.264 127 D HA -0.091 4.549 4.640 -0.000 0.000 0.208 127 D C 0.937 177.248 176.300 0.019 0.000 0.966 127 D CA 0.928 54.939 54.000 0.019 0.000 0.864 127 D CB -0.197 40.616 40.800 0.022 0.000 0.933 127 D HN 0.205 nan 8.370 nan 0.000 0.499 128 N N -0.154 118.557 118.700 0.019 0.000 2.314 128 N HA 0.087 4.827 4.740 -0.000 0.000 0.200 128 N C 0.868 176.388 175.510 0.017 0.000 1.135 128 N CA 0.448 53.509 53.050 0.019 0.000 0.835 128 N CB 1.131 39.631 38.487 0.022 0.000 0.989 128 N HN 0.130 nan 8.380 nan 0.000 0.478 129 G N 1.413 110.223 108.800 0.016 0.000 2.147 129 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 129 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 129 G C -0.068 174.841 174.900 0.015 0.000 1.005 129 G CA -0.178 44.931 45.100 0.015 0.000 0.713 129 G HN 0.322 nan 8.290 nan 0.000 0.515 130 I N 1.197 121.778 120.570 0.017 0.000 2.382 130 I HA 0.312 4.482 4.170 -0.000 0.000 0.286 130 I C -2.222 173.906 176.117 0.019 0.000 1.002 130 I CA -2.584 58.727 61.300 0.019 0.000 1.135 130 I CB 2.165 40.178 38.000 0.021 0.000 1.288 130 I HN -0.172 nan 8.210 nan 0.000 0.448 131 P HA 0.264 nan 4.420 nan 0.000 0.271 131 P C -0.893 176.420 177.300 0.021 0.000 1.220 131 P CA -0.031 63.079 63.100 0.016 0.000 0.768 131 P CB 0.907 32.615 31.700 0.013 0.000 0.848 132 A N 2.245 125.075 122.820 0.017 0.000 2.604 132 A HA 0.783 5.103 4.320 -0.000 0.000 0.295 132 A C -0.663 176.930 177.584 0.014 0.000 1.067 132 A CA -0.401 51.649 52.037 0.023 0.000 0.683 132 A CB 1.352 20.365 19.000 0.023 0.000 1.281 132 A HN 0.515 nan 8.150 nan 0.000 0.407 133 T N -1.168 113.395 114.554 0.016 0.000 2.883 133 T HA 0.743 5.092 4.350 -0.000 0.000 0.296 133 T C -0.553 174.155 174.700 0.013 0.000 1.117 133 T CA -0.578 61.529 62.100 0.011 0.000 1.006 133 T CB 0.935 69.799 68.868 -0.005 0.000 1.191 133 T HN 0.584 nan 8.240 nan 0.000 0.508 134 I N 2.155 122.731 120.570 0.012 0.000 2.395 134 I HA 0.441 4.611 4.170 -0.000 0.000 0.289 134 I C 0.587 176.680 176.117 -0.040 0.000 1.023 134 I CA -0.403 60.874 61.300 -0.039 0.000 1.350 134 I CB 1.557 39.525 38.000 -0.053 0.000 1.409 134 I HN 0.736 nan 8.210 nan 0.000 0.507 135 S N 4.774 120.419 115.700 -0.092 0.000 2.549 135 S HA 0.422 4.892 4.470 -0.000 0.000 0.297 135 S C -0.134 174.338 174.600 -0.214 0.000 1.115 135 S CA -0.343 57.838 58.200 -0.031 0.000 1.059 135 S CB 0.735 63.977 63.200 0.071 0.000 1.046 135 S HN 0.470 nan 8.310 nan 0.000 0.506 136 Y N 2.043 122.375 120.300 0.054 0.000 2.531 136 Y HA 0.434 4.984 4.550 -0.000 0.000 0.249 136 Y C 0.909 176.842 175.900 0.056 0.000 1.168 136 Y CA -0.231 57.900 58.100 0.052 0.000 1.226 136 Y CB 0.833 39.314 38.460 0.035 0.000 1.177 136 Y HN 0.554 nan 8.280 nan 0.000 0.527 137 S N -0.019 115.766 115.700 0.141 0.000 2.668 137 S HA 0.655 5.125 4.470 -0.000 0.000 0.277 137 S C 0.100 174.757 174.600 0.095 0.000 1.170 137 S CA -0.292 57.972 58.200 0.107 0.000 0.994 137 S CB 0.957 64.212 63.200 0.092 0.000 1.051 137 S HN 0.169 nan 8.310 nan 0.000 0.484 138 A N 3.219 126.086 122.820 0.079 0.000 2.370 138 A HA 0.669 4.988 4.320 -0.000 0.000 0.238 138 A C 1.265 178.871 177.584 0.038 0.000 1.289 138 A CA 0.460 52.549 52.037 0.086 0.000 0.885 138 A CB -1.196 17.781 19.000 -0.038 0.000 0.961 138 A HN 2.033 nan 8.150 nan 0.000 0.499 139 G N -0.922 107.895 108.800 0.029 0.000 2.660 139 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.215 139 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.215 139 G C 0.354 175.272 174.900 0.030 0.000 1.345 139 G CA 0.429 45.540 45.100 0.018 0.000 0.877 139 G HN 1.369 nan 8.290 nan 0.000 0.549 140 T N -3.276 111.307 114.554 0.048 0.000 3.231 140 T HA 0.528 4.878 4.350 -0.000 0.000 0.292 140 T C 0.357 175.128 174.700 0.119 0.000 1.001 140 T CA 0.808 62.941 62.100 0.055 0.000 0.920 140 T CB 0.228 69.114 68.868 0.029 0.000 1.140 140 T HN 1.025 nan 8.240 nan 0.000 0.525 141 Y N 0.891 121.158 120.300 -0.056 0.000 3.136 141 Y HA 0.600 5.150 4.550 -0.000 0.000 0.366 141 Y C 1.411 177.269 175.900 -0.070 0.000 1.255 141 Y CA -1.611 56.437 58.100 -0.088 0.000 1.071 141 Y CB 0.094 38.483 38.460 -0.118 0.000 1.301 141 Y HN -0.032 nan 8.280 nan 0.000 0.848 142 L N -0.438 120.430 121.223 -0.592 0.000 2.093 142 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 142 L C 2.298 179.130 176.870 -0.064 0.000 1.085 142 L CA 1.103 55.694 54.840 -0.414 0.000 0.755 142 L CB -0.404 41.212 42.059 -0.738 0.000 0.904 142 L HN 0.665 nan 8.230 nan 0.000 0.435 143 C N -0.435 118.767 119.300 -0.163 0.000 2.413 143 C HA -0.204 4.256 4.460 -0.000 0.000 0.277 143 C C 2.586 177.380 174.990 -0.326 0.000 1.228 143 C CA 1.481 60.395 59.018 -0.173 0.000 1.731 143 C CB -1.258 26.281 27.740 -0.335 0.000 2.042 143 C HN 0.639 nan 8.230 nan 0.000 0.468 144 N N -0.410 118.169 118.700 -0.202 0.000 2.104 144 N HA -0.212 4.527 4.740 -0.000 0.000 0.190 144 N C 1.688 177.252 175.510 0.091 0.000 1.024 144 N CA 1.644 54.642 53.050 -0.087 0.000 0.853 144 N CB -0.491 37.996 38.487 -0.001 0.000 1.008 144 N HN 0.608 nan 8.380 nan 0.000 0.424 145 Y N 0.337 120.640 120.300 0.004 0.000 2.114 145 Y HA -0.197 4.352 4.550 -0.000 0.000 0.282 145 Y C 2.114 178.112 175.900 0.164 0.000 1.165 145 Y CA 1.684 59.823 58.100 0.066 0.000 1.148 145 Y CB -0.474 37.984 38.460 -0.003 0.000 0.972 145 Y HN -0.021 nan 8.280 nan 0.000 0.504 146 V N 0.560 120.662 119.914 0.314 0.000 2.515 146 V HA -0.336 3.783 4.120 -0.000 0.000 0.250 146 V C 2.451 178.667 176.094 0.203 0.000 1.058 146 V CA 2.019 64.475 62.300 0.259 0.000 1.064 146 V CB -0.574 31.489 31.823 0.400 0.000 0.675 146 V HN 0.582 nan 8.190 nan 0.000 0.461 147 M N -0.962 118.782 119.600 0.241 0.000 2.086 147 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 147 M C 2.106 178.500 176.300 0.157 0.000 1.067 147 M CA 2.187 57.625 55.300 0.230 0.000 1.116 147 M CB -0.254 32.443 32.600 0.161 0.000 1.348 147 M HN 0.360 nan 8.290 nan 0.000 0.407 148 F N 1.140 121.108 119.950 0.029 0.000 2.146 148 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 148 F C 2.181 178.004 175.800 0.039 0.000 1.096 148 F CA 1.515 59.554 58.000 0.065 0.000 1.275 148 F CB -0.172 38.818 39.000 -0.017 0.000 1.008 148 F HN 0.012 nan 8.300 nan 0.000 0.480 149 K N -0.188 120.279 120.400 0.113 0.000 2.057 149 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 149 K C 2.017 178.644 176.600 0.045 0.000 1.049 149 K CA 1.826 58.144 56.287 0.050 0.000 0.931 149 K CB -1.065 31.378 32.500 -0.095 0.000 0.714 149 K HN 0.270 nan 8.250 nan 0.000 0.440 150 T N 2.147 116.700 114.554 -0.001 0.000 2.777 150 T HA -0.040 4.310 4.350 -0.000 0.000 0.266 150 T C 2.064 176.723 174.700 -0.068 0.000 1.040 150 T CA 0.874 62.947 62.100 -0.046 0.000 1.141 150 T CB -0.126 68.717 68.868 -0.041 0.000 0.868 150 T HN 0.086 nan 8.240 nan 0.000 0.444 151 L N -0.015 121.124 121.223 -0.141 0.000 2.093 151 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 151 L C 2.556 179.117 176.870 -0.515 0.000 1.085 151 L CA 1.345 55.989 54.840 -0.326 0.000 0.755 151 L CB -0.485 41.340 42.059 -0.390 0.000 0.904 151 L HN 0.317 nan 8.230 nan 0.000 0.435 152 H N -0.346 118.415 119.070 -0.515 0.000 2.326 152 H HA -0.253 4.303 4.556 -0.000 0.000 0.301 152 H C 1.991 177.206 175.328 -0.189 0.000 1.081 152 H CA 1.827 57.645 56.048 -0.383 0.000 1.334 152 H CB -0.227 29.505 29.762 -0.051 0.000 1.385 152 H HN 0.239 nan 8.280 nan 0.000 0.504 153 F N 1.231 121.024 119.950 -0.262 0.000 2.091 153 F HA -0.264 4.262 4.527 -0.000 0.000 0.299 153 F C 2.744 178.312 175.800 -0.386 0.000 1.103 153 F CA 2.021 59.838 58.000 -0.305 0.000 1.228 153 F CB -0.788 38.084 39.000 -0.213 0.000 0.984 153 F HN 0.340 nan 8.300 nan 0.000 0.477 154 S N -0.199 115.458 115.700 -0.073 0.000 2.399 154 S HA -0.186 4.284 4.470 -0.000 0.000 0.231 154 S C 1.984 176.404 174.600 -0.300 0.000 1.022 154 S CA 0.952 59.044 58.200 -0.180 0.000 0.983 154 S CB -0.502 62.622 63.200 -0.126 0.000 0.803 154 S HN 0.311 nan 8.310 nan 0.000 0.480 155 K N 1.382 121.560 120.400 -0.370 0.000 2.148 155 K HA 0.224 4.544 4.320 -0.000 0.000 0.204 155 K C 2.023 178.424 176.600 -0.333 0.000 1.050 155 K CA 0.960 57.046 56.287 -0.335 0.000 0.942 155 K CB -0.647 31.634 32.500 -0.364 0.000 0.724 155 K HN 0.518 nan 8.250 nan 0.000 0.446 156 I N 0.993 121.293 120.570 -0.450 0.000 2.277 156 I HA -0.161 4.009 4.170 -0.000 0.000 0.243 156 I C 1.779 177.641 176.117 -0.424 0.000 1.094 156 I CA 1.026 62.071 61.300 -0.425 0.000 1.393 156 I CB 0.007 37.705 38.000 -0.504 0.000 1.078 156 I HN 0.037 nan 8.210 nan 0.000 0.417 157 E N 0.317 120.144 120.200 -0.622 0.000 2.400 157 E HA 0.093 4.443 4.350 -0.000 0.000 0.195 157 E C 1.648 178.051 176.600 -0.329 0.000 1.012 157 E CA 0.819 56.860 56.400 -0.598 0.000 0.875 157 E CB 0.516 29.477 29.700 -1.231 0.000 0.859 157 E HN 0.523 nan 8.360 nan 0.000 0.498 158 G N 1.301 109.938 108.800 -0.272 0.000 2.199 158 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.254 158 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.254 158 G C 0.036 174.951 174.900 0.025 0.000 0.982 158 G CA 0.706 45.752 45.100 -0.089 0.000 0.632 158 G HN 0.339 nan 8.290 nan 0.000 0.529 159 Y N -1.158 119.129 120.300 -0.021 0.000 2.562 159 Y HA 0.807 5.357 4.550 -0.000 0.000 0.345 159 Y C -2.789 173.204 175.900 0.154 0.000 1.045 159 Y CA -2.914 55.212 58.100 0.043 0.000 1.028 159 Y CB 0.994 39.482 38.460 0.046 0.000 1.297 159 Y HN 0.073 nan 8.280 nan 0.000 0.463 160 P HA -0.006 nan 4.420 nan 0.000 0.272 160 P C 0.348 177.692 177.300 0.074 0.000 1.230 160 P CA -0.296 62.900 63.100 0.160 0.000 0.788 160 P CB 1.457 33.199 31.700 0.070 0.000 0.949 161 L N 0.649 121.912 121.223 0.067 0.000 2.156 161 L HA 0.019 4.358 4.340 -0.000 0.000 0.208 161 L C 1.130 178.003 176.870 0.005 0.000 1.095 161 L CA 1.841 56.699 54.840 0.030 0.000 0.770 161 L CB -1.062 41.018 42.059 0.034 0.000 0.914 161 L HN 0.448 nan 8.230 nan 0.000 0.439 162 K N -0.854 119.549 120.400 0.005 0.000 2.471 162 K HA 0.703 5.023 4.320 -0.000 0.000 0.252 162 K C -1.006 175.580 176.600 -0.023 0.000 0.938 162 K CA -0.321 55.959 56.287 -0.011 0.000 0.796 162 K CB 2.543 35.041 32.500 -0.003 0.000 1.161 162 K HN -0.044 nan 8.250 nan 0.000 0.425 163 A N 1.652 124.451 122.820 -0.036 0.000 2.549 163 A HA 0.924 5.244 4.320 -0.000 0.000 0.297 163 A C -0.779 176.788 177.584 -0.028 0.000 1.061 163 A CA -0.461 51.552 52.037 -0.039 0.000 0.690 163 A CB 2.088 21.059 19.000 -0.048 0.000 1.287 163 A HN 0.797 nan 8.150 nan 0.000 0.402 164 G N -0.670 108.120 108.800 -0.016 0.000 2.554 164 G HA2 0.616 4.576 3.960 -0.000 0.000 0.306 164 G HA3 0.616 4.576 3.960 -0.000 0.000 0.306 164 G C -2.031 172.907 174.900 0.063 0.000 1.320 164 G CA -0.406 44.712 45.100 0.030 0.000 0.800 164 G HN 1.234 nan 8.290 nan 0.000 0.481 165 F N -0.246 119.678 119.950 -0.043 0.000 2.576 165 F HA 0.838 5.365 4.527 -0.000 0.000 0.313 165 F C -0.760 175.004 175.800 -0.060 0.000 1.078 165 F CA -1.044 56.920 58.000 -0.060 0.000 0.921 165 F CB 2.018 40.987 39.000 -0.052 0.000 1.232 165 F HN 0.334 nan 8.300 nan 0.000 0.459 166 I N 4.502 124.861 120.570 -0.352 0.000 2.499 166 I HA 0.257 4.427 4.170 -0.000 0.000 0.288 166 I C -1.115 174.971 176.117 -0.053 0.000 1.048 166 I CA -0.602 60.665 61.300 -0.056 0.000 1.062 166 I CB 2.013 39.954 38.000 -0.098 0.000 1.238 166 I HN 0.611 nan 8.210 nan 0.000 0.426 167 H N 3.997 123.217 119.070 0.250 0.000 2.472 167 H HA 0.627 5.183 4.556 -0.000 0.000 0.335 167 H C -0.432 174.967 175.328 0.117 0.000 1.136 167 H CA -0.291 55.889 56.048 0.221 0.000 1.264 167 H CB 1.855 31.734 29.762 0.195 0.000 1.486 167 H HN 0.352 nan 8.280 nan 0.000 0.517 168 V N 0.886 120.918 119.914 0.198 0.000 2.960 168 V HA 0.630 4.750 4.120 -0.000 0.000 0.315 168 V C -2.837 173.290 176.094 0.055 0.000 1.087 168 V CA -2.843 59.529 62.300 0.121 0.000 0.982 168 V CB 2.098 33.968 31.823 0.079 0.000 1.039 168 V HN 0.566 nan 8.190 nan 0.000 0.437 169 P HA 0.264 nan 4.420 nan 0.000 0.274 169 P C -0.941 176.371 177.300 0.020 0.000 1.260 169 P CA -0.051 63.061 63.100 0.020 0.000 0.793 169 P CB 0.116 31.862 31.700 0.077 0.000 1.048 170 Y N -0.281 120.020 120.300 0.002 0.000 2.652 170 Y HA 0.090 4.640 4.550 -0.000 0.000 0.344 170 Y C 1.569 177.465 175.900 -0.007 0.000 1.254 170 Y CA 0.366 58.463 58.100 -0.006 0.000 1.480 170 Y CB -0.571 37.872 38.460 -0.029 0.000 1.345 170 Y HN 0.280 nan 8.280 nan 0.000 0.617 171 T N 0.237 114.904 114.554 0.188 0.000 2.918 171 T HA 0.270 4.619 4.350 -0.000 0.000 0.283 171 T C -2.040 172.681 174.700 0.035 0.000 1.001 171 T CA -1.985 60.164 62.100 0.081 0.000 1.041 171 T CB 1.605 70.503 68.868 0.051 0.000 1.028 171 T HN 0.293 nan 8.240 nan 0.000 0.511 172 P HA -0.096 nan 4.420 nan 0.000 0.218 172 P C 1.398 178.661 177.300 -0.061 0.000 1.149 172 P CA 1.014 64.096 63.100 -0.030 0.000 0.817 172 P CB -0.064 31.623 31.700 -0.021 0.000 0.785 173 D N -0.046 120.327 120.400 -0.045 0.000 2.263 173 D HA -0.212 4.428 4.640 -0.000 0.000 0.208 173 D C 1.461 177.704 176.300 -0.095 0.000 0.971 173 D CA 1.035 55.001 54.000 -0.056 0.000 0.867 173 D CB -0.704 40.078 40.800 -0.031 0.000 0.929 173 D HN 0.304 nan 8.370 nan 0.000 0.492 174 Q N 0.263 119.987 119.800 -0.127 0.000 2.378 174 Q HA 0.006 4.346 4.340 -0.000 0.000 0.205 174 Q C 1.844 177.602 176.000 -0.403 0.000 0.954 174 Q CA 0.842 56.502 55.803 -0.238 0.000 0.901 174 Q CB 0.566 29.151 28.738 -0.254 0.000 0.981 174 Q HN 0.419 nan 8.270 nan 0.000 0.483 175 V N -2.885 116.824 119.914 -0.342 0.000 3.176 175 V HA 0.122 4.242 4.120 -0.000 0.000 0.332 175 V C 1.553 177.455 176.094 -0.320 0.000 1.414 175 V CA 0.033 62.102 62.300 -0.385 0.000 1.133 175 V CB -0.157 31.469 31.823 -0.327 0.000 1.088 175 V HN 0.142 nan 8.190 nan 0.000 0.473 176 V N -1.818 117.959 119.914 -0.229 0.000 2.720 176 V HA 0.034 4.154 4.120 -0.000 0.000 0.256 176 V C 1.528 177.481 176.094 -0.235 0.000 1.082 176 V CA 2.089 64.276 62.300 -0.190 0.000 1.101 176 V CB -0.977 30.791 31.823 -0.092 0.000 0.693 176 V HN 0.642 nan 8.190 nan 0.000 0.479 177 N N 0.373 118.943 118.700 -0.217 0.000 2.235 177 N HA 0.273 5.012 4.740 -0.000 0.000 0.231 177 N C -0.299 175.106 175.510 -0.174 0.000 1.177 177 N CA 0.028 53.019 53.050 -0.098 0.000 0.874 177 N CB 0.658 39.154 38.487 0.015 0.000 1.097 177 N HN 0.618 nan 8.380 nan 0.000 0.518 178 K N 0.444 120.578 120.400 -0.443 0.000 2.323 178 K HA 0.405 4.725 4.320 -0.000 0.000 0.259 178 K C -1.106 175.199 176.600 -0.492 0.000 0.947 178 K CA -0.429 55.687 56.287 -0.285 0.000 0.819 178 K CB 1.466 33.829 32.500 -0.228 0.000 1.109 178 K HN -0.144 nan 8.250 nan 0.000 0.429 179 F N 3.444 123.446 119.950 0.087 0.000 2.434 179 F HA 0.188 4.714 4.527 -0.000 0.000 0.355 179 F C 0.839 176.753 175.800 0.191 0.000 1.115 179 F CA -1.089 56.992 58.000 0.134 0.000 1.010 179 F CB 0.599 39.635 39.000 0.059 0.000 1.234 179 F HN 0.571 nan 8.300 nan 0.000 0.439 180 F N 1.550 121.574 119.950 0.123 0.000 2.367 180 F HA 0.336 4.863 4.527 -0.000 0.000 0.298 180 F C -0.482 175.380 175.800 0.103 0.000 1.094 180 F CA 0.468 58.529 58.000 0.101 0.000 1.409 180 F CB -0.383 38.663 39.000 0.077 0.000 1.064 180 F HN 0.124 nan 8.300 nan 0.000 0.528 181 L N 0.755 121.727 121.223 -0.419 0.000 2.350 181 L HA 0.363 4.702 4.340 -0.000 0.000 0.260 181 L C -0.891 175.900 176.870 -0.133 0.000 1.015 181 L CA -1.644 52.944 54.840 -0.419 0.000 0.821 181 L CB 1.975 43.597 42.059 -0.727 0.000 1.370 181 L HN -0.134 nan 8.230 nan 0.000 0.416 182 L N 2.484 123.642 121.223 -0.108 0.000 2.667 182 L HA 0.161 4.500 4.340 -0.000 0.000 0.278 182 L C 1.128 177.966 176.870 -0.054 0.000 1.217 182 L CA 1.700 56.493 54.840 -0.077 0.000 0.935 182 L CB -0.165 41.846 42.059 -0.080 0.000 1.193 182 L HN 0.833 nan 8.230 nan 0.000 0.493 183 G N 3.263 112.029 108.800 -0.057 0.000 2.168 183 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.263 183 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.263 183 G C 0.396 175.412 174.900 0.195 0.000 0.977 183 G CA 0.593 45.691 45.100 -0.003 0.000 0.659 183 G HN 0.600 nan 8.290 nan 0.000 0.533 184 K N 0.365 120.942 120.400 0.296 0.000 2.463 184 K HA 0.359 4.679 4.320 -0.000 0.000 0.255 184 K C -0.228 176.640 176.600 0.446 0.000 0.942 184 K CA -0.770 55.706 56.287 0.315 0.000 0.814 184 K CB 1.230 33.826 32.500 0.161 0.000 1.122 184 K HN 0.243 nan 8.250 nan 0.000 0.425 185 N N 0.677 119.524 118.700 0.245 0.000 2.482 185 N HA 0.063 4.802 4.740 -0.000 0.000 0.260 185 N C -0.423 175.174 175.510 0.145 0.000 1.236 185 N CA 0.283 53.305 53.050 -0.048 0.000 0.938 185 N CB 0.613 38.971 38.487 -0.215 0.000 1.128 185 N HN 0.360 nan 8.380 nan 0.000 0.448 186 T N 2.639 117.205 114.554 0.020 0.000 2.937 186 T HA 0.063 4.413 4.350 -0.000 0.000 0.316 186 T C -2.129 172.435 174.700 -0.227 0.000 1.079 186 T CA -0.497 61.515 62.100 -0.147 0.000 1.131 186 T CB 0.328 69.177 68.868 -0.032 0.000 1.000 186 T HN 0.334 nan 8.240 nan 0.000 0.549 187 P HA 0.223 nan 4.420 nan 0.000 0.270 187 P C -0.657 176.619 177.300 -0.039 0.000 1.223 187 P CA -0.230 62.744 63.100 -0.210 0.000 0.785 187 P CB 0.586 32.131 31.700 -0.259 0.000 0.923 188 S N 1.022 116.716 115.700 -0.009 0.000 2.656 188 S HA 0.818 5.288 4.470 -0.000 0.000 0.273 188 S C -1.224 173.396 174.600 0.033 0.000 1.168 188 S CA -0.846 57.382 58.200 0.047 0.000 0.817 188 S CB 1.469 64.688 63.200 0.031 0.000 1.146 188 S HN 0.459 nan 8.310 nan 0.000 0.475 189 M N 1.763 121.391 119.600 0.047 0.000 2.322 189 M HA 0.484 4.964 4.480 -0.000 0.000 0.286 189 M C -0.632 175.684 176.300 0.026 0.000 1.111 189 M CA -0.714 54.605 55.300 0.032 0.000 0.941 189 M CB 1.566 34.190 32.600 0.040 0.000 1.671 189 M HN 1.244 nan 8.290 nan 0.000 0.470 190 C N 3.630 122.937 119.300 0.012 0.000 2.679 190 C HA 0.160 4.619 4.460 -0.000 0.000 0.417 190 C C 1.657 176.643 174.990 -0.007 0.000 1.302 190 C CA -0.615 58.403 59.018 -0.000 0.000 1.973 190 C CB 0.049 27.784 27.740 -0.008 0.000 2.715 190 C HN 1.098 nan 8.230 nan 0.000 0.628 191 L N 1.878 123.089 121.223 -0.019 0.000 2.079 191 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 191 L C 2.689 179.514 176.870 -0.076 0.000 1.081 191 L CA 2.521 57.337 54.840 -0.041 0.000 0.752 191 L CB -1.095 40.931 42.059 -0.055 0.000 0.896 191 L HN 0.987 nan 8.230 nan 0.000 0.433 192 E N -0.793 119.361 120.200 -0.078 0.000 2.118 192 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 192 E C 2.031 178.595 176.600 -0.059 0.000 0.992 192 E CA 1.153 57.496 56.400 -0.096 0.000 0.804 192 E CB -0.141 29.515 29.700 -0.073 0.000 0.741 192 E HN 0.619 nan 8.360 nan 0.000 0.458 193 A N 1.064 123.867 122.820 -0.028 0.000 1.897 193 A HA -0.177 4.142 4.320 -0.000 0.000 0.215 193 A C 1.921 179.510 177.584 0.008 0.000 1.181 193 A CA 1.422 53.456 52.037 -0.004 0.000 0.620 193 A CB -0.421 18.583 19.000 0.005 0.000 0.821 193 A HN 0.327 nan 8.150 nan 0.000 0.443 194 E N -0.223 119.981 120.200 0.005 0.000 2.077 194 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 194 E C 1.884 178.512 176.600 0.048 0.000 0.989 194 E CA 1.252 57.667 56.400 0.026 0.000 0.800 194 E CB -0.308 29.408 29.700 0.027 0.000 0.746 194 E HN 0.687 nan 8.360 nan 0.000 0.452 195 I N 1.042 121.612 120.570 0.000 0.000 2.179 195 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 195 I C 2.508 178.717 176.117 0.153 0.000 1.088 195 I CA 0.990 62.305 61.300 0.026 0.000 1.357 195 I CB -0.114 37.682 38.000 -0.340 0.000 1.051 195 I HN -0.010 nan 8.210 nan 0.000 0.409 196 K N 1.667 122.102 120.400 0.058 0.000 2.063 196 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 196 K C 1.999 178.648 176.600 0.083 0.000 1.048 196 K CA 1.804 58.140 56.287 0.081 0.000 0.928 196 K CB -0.439 32.083 32.500 0.036 0.000 0.713 196 K HN 0.285 nan 8.250 nan 0.000 0.442 197 A N 0.637 123.493 122.820 0.060 0.000 1.933 197 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 197 A C 1.975 179.571 177.584 0.020 0.000 1.175 197 A CA 1.586 53.646 52.037 0.038 0.000 0.628 197 A CB -0.536 18.484 19.000 0.033 0.000 0.814 197 A HN 0.297 nan 8.150 nan 0.000 0.444 198 I N -0.073 120.521 120.570 0.039 0.000 2.353 198 I HA -0.153 4.017 4.170 -0.000 0.000 0.248 198 I C 2.328 178.334 176.117 -0.184 0.000 1.119 198 I CA 1.485 62.739 61.300 -0.076 0.000 1.417 198 I CB -1.476 36.489 38.000 -0.058 0.000 1.078 198 I HN 0.582 nan 8.210 nan 0.000 0.421 199 E N 1.280 121.493 120.200 0.022 0.000 2.077 199 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 199 E C 2.403 178.997 176.600 -0.010 0.000 0.989 199 E CA 1.133 57.547 56.400 0.025 0.000 0.800 199 E CB -0.008 29.858 29.700 0.276 0.000 0.746 199 E HN 0.421 nan 8.360 nan 0.000 0.452 200 L N 0.317 121.549 121.223 0.015 0.000 2.093 200 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 200 L C 2.678 179.537 176.870 -0.019 0.000 1.085 200 L CA 0.966 55.811 54.840 0.009 0.000 0.755 200 L CB -0.441 41.630 42.059 0.020 0.000 0.904 200 L HN 0.227 nan 8.230 nan 0.000 0.435 201 A N -0.324 122.466 122.820 -0.049 0.000 1.902 201 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 201 A C 2.322 179.857 177.584 -0.082 0.000 1.181 201 A CA 1.716 53.712 52.037 -0.068 0.000 0.623 201 A CB -0.745 18.203 19.000 -0.087 0.000 0.818 201 A HN 0.194 nan 8.150 nan 0.000 0.443 202 V N 0.201 120.041 119.914 -0.123 0.000 2.261 202 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 202 V C 2.442 178.507 176.094 -0.049 0.000 1.047 202 V CA 2.376 64.607 62.300 -0.116 0.000 1.015 202 V CB -0.741 30.966 31.823 -0.193 0.000 0.642 202 V HN 0.548 nan 8.190 nan 0.000 0.446 203 K N -0.202 120.181 120.400 -0.029 0.000 2.063 203 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 203 K C 2.065 178.689 176.600 0.040 0.000 1.048 203 K CA 1.572 57.865 56.287 0.009 0.000 0.928 203 K CB -0.471 32.042 32.500 0.021 0.000 0.713 203 K HN 0.335 nan 8.250 nan 0.000 0.442 204 V N 1.047 120.988 119.914 0.045 0.000 2.358 204 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 204 V C 2.161 178.343 176.094 0.148 0.000 1.047 204 V CA 1.803 64.169 62.300 0.110 0.000 1.035 204 V CB -0.327 31.528 31.823 0.053 0.000 0.658 204 V HN 0.266 nan 8.190 nan 0.000 0.452 205 S N 0.156 115.884 115.700 0.046 0.000 2.359 205 S HA -0.160 4.310 4.470 -0.000 0.000 0.224 205 S C 1.919 176.568 174.600 0.082 0.000 1.035 205 S CA 1.607 59.831 58.200 0.041 0.000 1.018 205 S CB -0.396 62.793 63.200 -0.017 0.000 0.876 205 S HN 0.457 nan 8.310 nan 0.000 0.448 206 L N 1.304 122.558 121.223 0.052 0.000 2.046 206 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 206 L C 2.194 179.098 176.870 0.056 0.000 1.077 206 L CA 1.118 55.984 54.840 0.044 0.000 0.747 206 L CB -0.660 41.412 42.059 0.021 0.000 0.896 206 L HN 0.190 nan 8.230 nan 0.000 0.432 207 D N -0.695 119.751 120.400 0.077 0.000 2.104 207 D HA -0.219 4.421 4.640 -0.000 0.000 0.194 207 D C 2.059 178.349 176.300 -0.017 0.000 0.994 207 D CA 1.561 55.580 54.000 0.033 0.000 0.830 207 D CB -0.247 40.587 40.800 0.056 0.000 0.959 207 D HN 0.282 nan 8.370 nan 0.000 0.452 208 Y N 0.214 120.509 120.300 -0.007 0.000 2.352 208 Y HA -0.059 4.491 4.550 -0.000 0.000 0.292 208 Y C 2.112 178.009 175.900 -0.005 0.000 1.136 208 Y CA 0.343 58.440 58.100 -0.005 0.000 1.227 208 Y CB -0.286 38.171 38.460 -0.006 0.000 0.991 208 Y HN -0.037 nan 8.280 nan 0.000 0.545 209 L N 0.039 121.332 121.223 0.117 0.000 2.044 209 L HA -0.118 4.221 4.340 -0.000 0.000 0.205 209 L C 2.024 178.907 176.870 0.021 0.000 1.075 209 L CA 1.789 56.666 54.840 0.061 0.000 0.747 209 L CB -0.542 41.546 42.059 0.049 0.000 0.903 209 L HN -0.021 nan 8.230 nan 0.000 0.435 210 E N 0.304 120.507 120.200 0.004 0.000 2.077 210 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 210 E C 1.866 178.446 176.600 -0.033 0.000 0.989 210 E CA 1.123 57.514 56.400 -0.014 0.000 0.800 210 E CB -0.346 29.342 29.700 -0.019 0.000 0.746 210 E HN 0.462 nan 8.360 nan 0.000 0.452 211 K N 1.058 121.418 120.400 -0.066 0.000 2.444 211 K HA -0.026 4.293 4.320 -0.000 0.000 0.193 211 K C -0.135 176.428 176.600 -0.062 0.000 1.024 211 K CA 0.160 56.395 56.287 -0.087 0.000 1.077 211 K CB -0.006 32.397 32.500 -0.162 0.000 0.833 211 K HN -0.006 nan 8.250 nan 0.000 0.517 212 D N 1.848 122.233 120.400 -0.026 0.000 2.704 212 D HA -0.199 4.441 4.640 -0.000 0.000 0.232 212 D C -0.533 175.770 176.300 0.005 0.000 1.183 212 D CA 0.681 54.683 54.000 0.003 0.000 0.647 212 D CB -0.736 40.063 40.800 -0.002 0.000 1.013 212 D HN 0.193 nan 8.370 nan 0.000 0.415 213 R N 0.396 120.902 120.500 0.010 0.000 2.604 213 R HA 0.354 4.694 4.340 -0.000 0.000 0.287 213 R C -0.466 175.944 176.300 0.184 0.000 0.970 213 R CA -0.807 55.295 56.100 0.005 0.000 0.946 213 R CB 0.805 30.945 30.300 -0.267 0.000 1.127 213 R HN 0.012 nan 8.270 nan 0.000 0.473 214 D N 1.848 122.340 120.400 0.154 0.000 2.350 214 D HA 0.000 4.640 4.640 -0.000 0.000 0.249 214 D C -0.130 176.345 176.300 0.290 0.000 1.119 214 D CA 0.132 54.235 54.000 0.172 0.000 0.886 214 D CB 0.887 41.749 40.800 0.102 0.000 1.195 214 D HN 0.429 nan 8.370 nan 0.000 0.437 215 D N 0.740 121.226 120.400 0.143 0.000 2.351 215 D HA -0.096 4.544 4.640 -0.000 0.000 0.232 215 D C -0.202 176.166 176.300 0.113 0.000 1.275 215 D CA 0.106 54.094 54.000 -0.020 0.000 0.882 215 D CB 0.533 41.272 40.800 -0.101 0.000 1.221 215 D HN 0.262 nan 8.370 nan 0.000 0.485 216 I N 0.860 121.472 120.570 0.070 0.000 2.532 216 I HA 0.165 4.334 4.170 -0.000 0.000 0.292 216 I C 0.185 176.333 176.117 0.051 0.000 1.014 216 I CA -0.375 60.986 61.300 0.102 0.000 1.340 216 I CB 0.600 38.677 38.000 0.129 0.000 1.422 216 I HN 0.173 nan 8.210 nan 0.000 0.528 217 K N 8.599 129.030 120.400 0.052 0.000 2.356 217 K HA 0.448 4.767 4.320 -0.000 0.000 0.243 217 K C -1.176 175.446 176.600 0.037 0.000 1.072 217 K CA -0.229 56.082 56.287 0.040 0.000 1.014 217 K CB 0.270 32.794 32.500 0.039 0.000 1.523 217 K HN 0.500 nan 8.250 nan 0.000 0.455 218 I N -0.751 119.840 120.570 0.034 0.000 2.730 218 I HA 0.627 4.797 4.170 -0.000 0.000 0.298 218 I C -2.549 173.586 176.117 0.030 0.000 1.089 218 I CA -2.905 58.413 61.300 0.031 0.000 1.041 218 I CB 1.909 39.928 38.000 0.031 0.000 1.235 218 I HN 0.216 nan 8.210 nan 0.000 0.423 219 P HA 0.434 nan 4.420 nan 0.000 0.275 219 P C -1.139 176.178 177.300 0.028 0.000 1.227 219 P CA -0.075 63.042 63.100 0.028 0.000 0.781 219 P CB 1.753 33.466 31.700 0.022 0.000 0.906 220 L N 0.000 121.243 121.223 0.033 0.000 2.949 220 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 220 L CA 0.000 54.859 54.840 0.031 0.000 0.813 220 L CB 0.000 42.079 42.059 0.034 0.000 0.961 220 L HN 0.000 nan 8.230 nan 0.000 0.502