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 2w3z_1_A DATA FIRST_RESID 68 DATA SEQUENCE INPNALKIGS NHNNQAEGYA YSAETVRQMM NNXXXXXXQK LVFLTFDDGV DATA SEQUENCE DPNMTPKILD VLAQQHVHAT FFLVGCNITD KVKPILQRQI TEGHALGIHS DATA SEQUENCE FSHVYSLLYP NRVGNTQQIV SEVTRTQNAL KDQLGQNFKT GVWRYPGGHL DATA SEQUENCE SWTGLEAADK QLAAQGIQWM DWNAAVGDAE PLATRPTTVA SMLAFLDGSA DATA SEQUENCE KIATNPNVQV VLMHDISEKT ITLASLPQII RYYKDRGYTF AVLK 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 68 I HA 0.000 nan 4.170 nan 0.000 0.288 68 I C 0.000 176.115 176.117 -0.004 0.000 1.063 68 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 68 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 69 N N 9.171 127.869 118.700 -0.004 0.000 2.444 69 N HA 0.504 5.244 4.740 -0.000 0.000 0.262 69 N C -1.975 173.534 175.510 -0.001 0.000 0.974 69 N CA -2.416 50.634 53.050 -0.000 0.000 0.933 69 N CB 1.942 40.429 38.487 0.001 0.000 1.137 69 N HN 0.393 nan 8.380 nan 0.000 0.498 70 P HA -0.109 nan 4.420 nan 0.000 0.218 70 P C -0.078 177.223 177.300 0.002 0.000 1.148 70 P CA 1.407 64.507 63.100 0.002 0.000 0.822 70 P CB 0.373 32.079 31.700 0.011 0.000 0.784 71 N N -0.680 118.025 118.700 0.008 0.000 2.336 71 N HA 0.202 4.942 4.740 -0.000 0.000 0.189 71 N C 0.554 176.071 175.510 0.010 0.000 1.113 71 N CA -0.266 52.791 53.050 0.012 0.000 0.858 71 N CB 0.050 38.549 38.487 0.020 0.000 0.970 71 N HN 0.143 nan 8.380 nan 0.000 0.471 72 A N 0.679 123.501 122.820 0.003 0.000 2.302 72 A HA 0.370 4.690 4.320 -0.000 0.000 0.285 72 A C -0.033 177.547 177.584 -0.007 0.000 1.105 72 A CA -0.603 51.435 52.037 0.002 0.000 0.816 72 A CB 0.314 19.313 19.000 -0.002 0.000 1.067 72 A HN 0.256 nan 8.150 nan 0.000 0.489 73 L N 1.106 122.330 121.223 0.001 0.000 2.578 73 L HA 0.075 4.415 4.340 -0.000 0.000 0.279 73 L C 0.765 177.597 176.870 -0.063 0.000 1.227 73 L CA 0.705 55.538 54.840 -0.013 0.000 0.900 73 L CB -0.025 42.054 42.059 0.034 0.000 1.144 73 L HN 0.688 nan 8.230 nan 0.000 0.496 74 K N 5.924 126.238 120.400 -0.143 0.000 2.339 74 K HA 0.237 4.557 4.320 -0.000 0.000 0.286 74 K C -0.264 176.236 176.600 -0.166 0.000 1.050 74 K CA -0.441 55.744 56.287 -0.171 0.000 0.956 74 K CB 0.298 32.632 32.500 -0.277 0.000 0.990 74 K HN 0.695 nan 8.250 nan 0.000 0.475 75 I N 4.071 124.576 120.570 -0.108 0.000 2.741 75 I HA -0.082 4.088 4.170 -0.000 0.000 0.288 75 I C 1.310 177.356 176.117 -0.120 0.000 1.192 75 I CA 1.257 62.502 61.300 -0.090 0.000 1.426 75 I CB 0.268 38.234 38.000 -0.056 0.000 1.367 75 I HN 1.110 nan 8.210 nan 0.000 0.563 76 G N 3.713 112.438 108.800 -0.125 0.000 2.143 76 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.248 76 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.248 76 G C 0.170 174.932 174.900 -0.230 0.000 0.991 76 G CA 0.452 45.465 45.100 -0.144 0.000 0.689 76 G HN 0.662 nan 8.290 nan 0.000 0.522 77 S N -0.672 114.831 115.700 -0.328 0.000 2.841 77 S HA 0.679 5.149 4.470 -0.000 0.000 0.318 77 S C 0.655 174.869 174.600 -0.645 0.000 1.127 77 S CA 0.153 58.082 58.200 -0.451 0.000 0.883 77 S CB 0.913 63.781 63.200 -0.554 0.000 1.271 77 S HN 0.750 nan 8.310 nan 0.000 0.567 78 N N 0.936 119.309 118.700 -0.545 0.000 2.291 78 N HA 0.169 4.909 4.740 -0.000 0.000 0.244 78 N C -0.348 175.179 175.510 0.029 0.000 1.216 78 N CA -0.326 52.517 53.050 -0.346 0.000 0.879 78 N CB -0.141 38.254 38.487 -0.153 0.000 1.167 78 N HN 0.793 nan 8.380 nan 0.000 0.515 79 H N -2.111 116.946 119.070 -0.022 0.000 2.932 79 H HA 0.309 4.865 4.556 0.000 0.000 0.307 79 H C -1.100 174.204 175.328 -0.040 0.000 1.391 79 H CA -0.776 55.272 56.048 -0.001 0.000 1.130 79 H CB 0.200 29.925 29.762 -0.062 0.000 1.836 79 H HN 0.046 nan 8.280 nan 0.000 0.522 80 N N 0.171 118.924 118.700 0.089 0.000 2.379 80 N HA -0.003 4.737 4.740 -0.000 0.000 0.260 80 N C 0.440 175.964 175.510 0.023 0.000 1.254 80 N CA -0.324 52.733 53.050 0.011 0.000 0.958 80 N CB 0.336 38.830 38.487 0.011 0.000 1.208 80 N HN 0.562 nan 8.380 nan 0.000 0.532 81 N N -0.251 118.437 118.700 -0.021 0.000 2.104 81 N HA -0.219 4.521 4.740 -0.000 0.000 0.190 81 N C 1.256 176.741 175.510 -0.042 0.000 1.024 81 N CA 1.168 54.202 53.050 -0.026 0.000 0.853 81 N CB -0.296 38.173 38.487 -0.028 0.000 1.008 81 N HN 0.742 nan 8.380 nan 0.000 0.424 82 Q N 0.527 120.297 119.800 -0.051 0.000 2.170 82 Q HA 0.007 4.347 4.340 -0.000 0.000 0.203 82 Q C 1.762 177.617 176.000 -0.241 0.000 0.976 82 Q CA 1.237 56.995 55.803 -0.075 0.000 0.858 82 Q CB -0.035 28.696 28.738 -0.012 0.000 0.907 82 Q HN 0.356 nan 8.270 nan 0.000 0.433 83 A N 0.438 123.040 122.820 -0.363 0.000 2.121 83 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 83 A C 1.726 178.687 177.584 -1.038 0.000 1.154 83 A CA 1.477 52.896 52.037 -1.029 0.000 0.679 83 A CB -0.467 18.150 19.000 -0.637 0.000 0.795 83 A HN 0.467 nan 8.150 nan 0.000 0.458 84 E N 0.474 120.412 120.200 -0.437 0.000 2.171 84 E HA -0.125 4.225 4.350 -0.000 0.000 0.197 84 E C 1.891 178.242 176.600 -0.415 0.000 0.997 84 E CA 1.508 57.712 56.400 -0.328 0.000 0.810 84 E CB -0.800 28.868 29.700 -0.053 0.000 0.738 84 E HN 0.433 nan 8.360 nan 0.000 0.467 85 G N -0.647 107.933 108.800 -0.368 0.000 2.448 85 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 85 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 85 G C 0.927 175.718 174.900 -0.182 0.000 1.127 85 G CA 1.120 46.099 45.100 -0.201 0.000 0.766 85 G HN 0.526 nan 8.290 nan 0.000 0.552 86 Y N -1.453 118.707 120.300 -0.233 0.000 2.706 86 Y HA 0.770 5.320 4.550 0.000 0.000 0.255 86 Y C 0.598 176.268 175.900 -0.383 0.000 1.163 86 Y CA -1.503 56.470 58.100 -0.210 0.000 1.174 86 Y CB -0.534 37.904 38.460 -0.037 0.000 1.200 86 Y HN 0.171 nan 8.280 nan 0.000 0.544 87 A N 0.842 123.241 122.820 -0.702 0.000 2.290 87 A HA 0.689 5.009 4.320 -0.000 0.000 0.310 87 A C -1.682 175.455 177.584 -0.745 0.000 1.202 87 A CA -0.391 51.293 52.037 -0.587 0.000 0.837 87 A CB 0.256 18.773 19.000 -0.804 0.000 1.139 87 A HN 0.393 nan 8.150 nan 0.000 0.509 88 Y N 0.810 121.191 120.300 0.136 0.000 2.462 88 Y HA 0.456 5.006 4.550 0.000 0.000 0.346 88 Y C 0.909 176.843 175.900 0.057 0.000 0.976 88 Y CA -0.602 57.575 58.100 0.129 0.000 1.044 88 Y CB 2.061 40.674 38.460 0.255 0.000 1.230 88 Y HN 0.767 nan 8.280 nan 0.000 0.455 89 S N 1.500 117.301 115.700 0.169 0.000 2.537 89 S HA 0.258 4.728 4.470 -0.000 0.000 0.286 89 S C 1.178 175.792 174.600 0.023 0.000 1.299 89 S CA -0.093 58.154 58.200 0.077 0.000 1.067 89 S CB 1.051 64.287 63.200 0.059 0.000 0.864 89 S HN 0.916 nan 8.310 nan 0.000 0.494 90 A N 3.244 126.061 122.820 -0.005 0.000 1.940 90 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 90 A C 2.133 179.612 177.584 -0.174 0.000 1.176 90 A CA 1.817 53.800 52.037 -0.088 0.000 0.631 90 A CB -1.056 17.927 19.000 -0.027 0.000 0.814 90 A HN 1.032 nan 8.150 nan 0.000 0.446 91 E N -0.819 119.302 120.200 -0.133 0.000 2.110 91 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 91 E C 1.883 178.398 176.600 -0.143 0.000 0.988 91 E CA 1.606 57.902 56.400 -0.172 0.000 0.804 91 E CB -0.144 29.497 29.700 -0.099 0.000 0.745 91 E HN 0.562 nan 8.360 nan 0.000 0.458 92 T N 0.239 114.745 114.554 -0.080 0.000 2.821 92 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 92 T C 1.889 176.529 174.700 -0.100 0.000 1.046 92 T CA 1.137 63.201 62.100 -0.059 0.000 1.139 92 T CB -0.078 68.793 68.868 0.005 0.000 0.871 92 T HN 0.029 nan 8.240 nan 0.000 0.454 93 V N 1.595 121.422 119.914 -0.143 0.000 2.358 93 V HA -0.155 3.965 4.120 -0.000 0.000 0.246 93 V C 2.627 178.587 176.094 -0.224 0.000 1.047 93 V CA 1.506 63.672 62.300 -0.224 0.000 1.035 93 V CB -0.559 31.001 31.823 -0.437 0.000 0.658 93 V HN 0.395 nan 8.190 nan 0.000 0.452 94 R N -0.215 120.125 120.500 -0.266 0.000 2.091 94 R HA -0.208 4.132 4.340 -0.000 0.000 0.238 94 R C 2.403 178.590 176.300 -0.190 0.000 1.136 94 R CA 1.704 57.630 56.100 -0.290 0.000 0.959 94 R CB -0.360 29.661 30.300 -0.464 0.000 0.856 94 R HN 0.623 nan 8.270 nan 0.000 0.437 95 Q N 0.044 119.752 119.800 -0.153 0.000 2.084 95 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 95 Q C 2.198 178.151 176.000 -0.079 0.000 0.978 95 Q CA 1.536 57.279 55.803 -0.099 0.000 0.844 95 Q CB -0.071 28.621 28.738 -0.077 0.000 0.898 95 Q HN 0.375 nan 8.270 nan 0.000 0.426 96 M N -0.336 119.215 119.600 -0.081 0.000 2.132 96 M HA -0.147 4.333 4.480 -0.000 0.000 0.263 96 M C 2.204 178.475 176.300 -0.048 0.000 1.065 96 M CA 1.383 56.648 55.300 -0.057 0.000 1.122 96 M CB -0.287 32.283 32.600 -0.051 0.000 1.365 96 M HN 0.281 nan 8.290 nan 0.000 0.411 97 M N 0.144 119.704 119.600 -0.068 0.000 2.202 97 M HA -0.187 4.293 4.480 -0.000 0.000 0.262 97 M C 1.016 177.289 176.300 -0.046 0.000 1.063 97 M CA 1.270 56.539 55.300 -0.052 0.000 1.097 97 M CB -0.474 32.075 32.600 -0.085 0.000 1.382 97 M HN 0.260 nan 8.290 nan 0.000 0.413 98 N N 0.443 119.109 118.700 -0.057 0.000 2.280 98 N HA 0.135 4.875 4.740 -0.000 0.000 0.192 98 N C -0.432 175.059 175.510 -0.032 0.000 1.109 98 N CA 0.092 53.116 53.050 -0.044 0.000 0.855 98 N CB -0.121 38.337 38.487 -0.049 0.000 0.974 98 N HN 0.427 nan 8.380 nan 0.000 0.482 107 K N 1.127 121.389 120.400 -0.229 0.000 2.307 107 K HA 0.643 4.963 4.320 -0.000 0.000 0.263 107 K C -1.125 175.357 176.600 -0.197 0.000 0.973 107 K CA -0.345 55.712 56.287 -0.384 0.000 0.846 107 K CB 1.720 33.671 32.500 -0.914 0.000 1.100 107 K HN 0.088 nan 8.250 nan 0.000 0.438 108 L N 2.536 123.754 121.223 -0.008 0.000 2.381 108 L HA 0.619 4.959 4.340 -0.000 0.000 0.268 108 L C -0.949 175.921 176.870 0.001 0.000 0.997 108 L CA -1.262 53.550 54.840 -0.046 0.000 0.818 108 L CB 2.116 44.117 42.059 -0.096 0.000 1.310 108 L HN 0.287 nan 8.230 nan 0.000 0.416 109 V N 2.596 122.285 119.914 -0.374 0.000 2.656 109 V HA 0.562 4.682 4.120 -0.000 0.000 0.307 109 V C -1.474 174.241 176.094 -0.631 0.000 1.051 109 V CA -0.271 61.680 62.300 -0.582 0.000 0.893 109 V CB 2.013 33.073 31.823 -1.272 0.000 0.999 109 V HN 0.504 nan 8.190 nan 0.000 0.426 110 F N 6.719 126.530 119.950 -0.232 0.000 2.359 110 F HA 0.528 5.054 4.527 -0.000 0.000 0.369 110 F C 0.180 175.901 175.800 -0.132 0.000 1.084 110 F CA -0.577 57.375 58.000 -0.079 0.000 1.096 110 F CB 1.264 40.273 39.000 0.015 0.000 1.335 110 F HN 0.230 nan 8.300 nan 0.000 0.457 111 L N 3.535 124.749 121.223 -0.014 0.000 2.410 111 L HA 0.387 4.727 4.340 -0.000 0.000 0.273 111 L C 0.509 177.252 176.870 -0.213 0.000 1.152 111 L CA -0.065 54.687 54.840 -0.147 0.000 0.855 111 L CB 0.649 42.678 42.059 -0.049 0.000 1.129 111 L HN 0.636 nan 8.230 nan 0.000 0.463 112 T N -0.306 113.993 114.554 -0.425 0.000 2.900 112 T HA 0.680 5.030 4.350 -0.000 0.000 0.295 112 T C -0.815 173.464 174.700 -0.702 0.000 1.044 112 T CA -0.652 61.253 62.100 -0.326 0.000 0.995 112 T CB 1.518 70.448 68.868 0.103 0.000 1.072 112 T HN 0.161 nan 8.240 nan 0.000 0.473 113 F N 1.134 120.950 119.950 -0.224 0.000 2.518 113 F HA 0.553 5.080 4.527 -0.000 0.000 0.323 113 F C -0.288 175.479 175.800 -0.054 0.000 1.129 113 F CA -0.790 57.079 58.000 -0.219 0.000 0.920 113 F CB 2.052 40.869 39.000 -0.304 0.000 1.160 113 F HN 0.535 nan 8.300 nan 0.000 0.440 114 D N 1.934 122.322 120.400 -0.019 0.000 2.198 114 D HA 0.438 5.078 4.640 -0.000 0.000 0.247 114 D C -0.194 176.245 176.300 0.232 0.000 1.010 114 D CA 0.021 54.023 54.000 0.004 0.000 0.880 114 D CB 1.439 42.097 40.800 -0.237 0.000 1.209 114 D HN 0.537 nan 8.370 nan 0.000 0.451 115 D N -0.699 119.892 120.400 0.319 0.000 2.802 115 D HA -0.073 4.567 4.640 -0.000 0.000 0.191 115 D C 0.769 177.180 176.300 0.186 0.000 0.962 115 D CA 1.125 55.307 54.000 0.304 0.000 1.004 115 D CB -1.256 39.680 40.800 0.226 0.000 1.055 115 D HN 0.493 nan 8.370 nan 0.000 0.451 116 G N -0.211 108.709 108.800 0.201 0.000 2.553 116 G HA2 0.460 4.420 3.960 -0.000 0.000 0.278 116 G HA3 0.460 4.420 3.960 -0.000 0.000 0.278 116 G C 0.251 175.193 174.900 0.070 0.000 1.349 116 G CA -0.284 44.886 45.100 0.116 0.000 1.037 116 G HN 0.146 nan 8.290 nan 0.000 0.508 117 V N 0.949 120.865 119.914 0.003 0.000 2.637 117 V HA 0.141 4.261 4.120 -0.000 0.000 0.296 117 V C -0.029 176.047 176.094 -0.029 0.000 1.046 117 V CA -0.086 62.191 62.300 -0.038 0.000 1.066 117 V CB 1.446 33.219 31.823 -0.084 0.000 0.968 117 V HN 0.684 nan 8.190 nan 0.000 0.483 118 D N 6.338 126.722 120.400 -0.028 0.000 2.349 118 D HA 0.322 4.962 4.640 -0.000 0.000 0.232 118 D C -1.935 174.338 176.300 -0.045 0.000 1.071 118 D CA -1.963 52.023 54.000 -0.024 0.000 0.832 118 D CB 2.519 43.317 40.800 -0.003 0.000 1.086 118 D HN 0.185 nan 8.370 nan 0.000 0.504 119 P HA -0.084 nan 4.420 nan 0.000 0.219 119 P C 0.827 178.100 177.300 -0.045 0.000 1.146 119 P CA 0.877 63.948 63.100 -0.049 0.000 0.808 119 P CB 0.495 32.171 31.700 -0.040 0.000 0.779 120 N N -1.653 117.025 118.700 -0.037 0.000 2.278 120 N HA 0.011 4.751 4.740 -0.000 0.000 0.181 120 N C 1.555 177.042 175.510 -0.038 0.000 1.023 120 N CA 0.921 53.952 53.050 -0.033 0.000 0.862 120 N CB -0.593 37.880 38.487 -0.024 0.000 1.003 120 N HN 0.087 nan 8.380 nan 0.000 0.431 121 M N 1.067 120.646 119.600 -0.035 0.000 2.287 121 M HA 0.103 4.583 4.480 -0.000 0.000 0.266 121 M C 1.716 177.975 176.300 -0.068 0.000 1.079 121 M CA 1.315 56.592 55.300 -0.038 0.000 1.146 121 M CB -0.692 31.899 32.600 -0.014 0.000 1.374 121 M HN -0.078 nan 8.290 nan 0.000 0.435 122 T N 1.327 115.833 114.554 -0.080 0.000 2.720 122 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 122 T C -0.887 173.717 174.700 -0.160 0.000 1.037 122 T CA 1.810 63.828 62.100 -0.137 0.000 1.144 122 T CB -1.383 67.381 68.868 -0.174 0.000 0.864 122 T HN 0.298 nan 8.240 nan 0.000 0.444 123 P HA -0.024 nan 4.420 nan 0.000 0.217 123 P C 1.358 178.605 177.300 -0.088 0.000 1.150 123 P CA 1.114 64.151 63.100 -0.105 0.000 0.832 123 P CB -0.012 31.642 31.700 -0.077 0.000 0.787 124 K N -0.821 119.532 120.400 -0.079 0.000 2.057 124 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 124 K C 1.972 178.522 176.600 -0.084 0.000 1.050 124 K CA 1.102 57.349 56.287 -0.066 0.000 0.935 124 K CB -0.554 31.916 32.500 -0.050 0.000 0.715 124 K HN 0.088 nan 8.250 nan 0.000 0.439 125 I N 1.483 121.978 120.570 -0.125 0.000 2.226 125 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 125 I C 2.288 178.315 176.117 -0.149 0.000 1.100 125 I CA 1.414 62.600 61.300 -0.190 0.000 1.374 125 I CB -0.863 36.904 38.000 -0.389 0.000 1.057 125 I HN 0.180 nan 8.210 nan 0.000 0.413 126 L N 0.327 121.472 121.223 -0.130 0.000 2.042 126 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 126 L C 2.238 179.087 176.870 -0.034 0.000 1.076 126 L CA 1.362 56.151 54.840 -0.084 0.000 0.749 126 L CB -0.629 41.367 42.059 -0.104 0.000 0.893 126 L HN 0.212 nan 8.230 nan 0.000 0.432 127 D N -0.458 119.911 120.400 -0.051 0.000 2.117 127 D HA -0.152 4.487 4.640 -0.000 0.000 0.197 127 D C 2.323 178.589 176.300 -0.056 0.000 0.987 127 D CA 1.124 55.098 54.000 -0.044 0.000 0.829 127 D CB -0.241 40.533 40.800 -0.043 0.000 0.961 127 D HN 0.089 nan 8.370 nan 0.000 0.460 128 V N 0.998 120.878 119.914 -0.057 0.000 2.343 128 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 128 V C 2.641 178.691 176.094 -0.074 0.000 1.051 128 V CA 1.108 63.375 62.300 -0.056 0.000 1.036 128 V CB -0.488 31.315 31.823 -0.032 0.000 0.654 128 V HN 0.194 nan 8.190 nan 0.000 0.451 129 L N 0.147 121.338 121.223 -0.053 0.000 2.042 129 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 129 L C 2.738 179.532 176.870 -0.128 0.000 1.076 129 L CA 1.738 56.550 54.840 -0.047 0.000 0.749 129 L CB -0.849 41.246 42.059 0.059 0.000 0.893 129 L HN 0.366 nan 8.230 nan 0.000 0.432 130 A N -0.458 122.307 122.820 -0.092 0.000 1.902 130 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 130 A C 2.213 179.560 177.584 -0.395 0.000 1.181 130 A CA 1.567 53.495 52.037 -0.181 0.000 0.623 130 A CB -0.489 18.466 19.000 -0.074 0.000 0.818 130 A HN 0.470 nan 8.150 nan 0.000 0.443 131 Q N -0.892 118.740 119.800 -0.281 0.000 2.226 131 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 131 Q C 1.472 177.246 176.000 -0.376 0.000 0.975 131 Q CA 1.250 56.876 55.803 -0.296 0.000 0.866 131 Q CB -0.001 28.659 28.738 -0.129 0.000 0.915 131 Q HN 0.570 nan 8.270 nan 0.000 0.440 132 Q N -0.609 119.003 119.800 -0.313 0.000 2.319 132 Q HA 0.028 4.368 4.340 -0.000 0.000 0.202 132 Q C -0.607 175.267 176.000 -0.209 0.000 0.896 132 Q CA 0.129 55.818 55.803 -0.190 0.000 0.942 132 Q CB 0.493 29.153 28.738 -0.130 0.000 1.083 132 Q HN 0.454 nan 8.270 nan 0.000 0.510 133 H N -0.926 118.026 119.070 -0.197 0.000 2.756 133 H HA -0.129 4.427 4.556 -0.000 0.000 0.315 133 H C 0.144 175.214 175.328 -0.431 0.000 1.210 133 H CA 0.901 56.793 56.048 -0.260 0.000 1.150 133 H CB -2.476 27.183 29.762 -0.172 0.000 1.463 133 H HN 0.177 nan 8.280 nan 0.000 0.427 134 V N -3.103 116.512 119.914 -0.498 0.000 3.167 134 V HA 0.824 4.944 4.120 -0.000 0.000 0.310 134 V C 0.029 175.770 176.094 -0.589 0.000 1.207 134 V CA -1.065 60.869 62.300 -0.611 0.000 1.059 134 V CB 3.119 34.447 31.823 -0.825 0.000 1.079 134 V HN 0.267 nan 8.190 nan 0.000 0.446 135 H N -0.055 119.020 119.070 0.008 0.000 2.834 135 H HA 0.988 5.544 4.556 0.000 0.000 0.369 135 H C -0.022 175.514 175.328 0.346 0.000 1.174 135 H CA 0.134 56.343 56.048 0.268 0.000 1.165 135 H CB 2.068 31.880 29.762 0.083 0.000 1.820 135 H HN 1.237 nan 8.280 nan 0.000 0.558 136 A N 0.188 123.400 122.820 0.654 0.000 2.583 136 A HA 0.698 5.018 4.320 -0.000 0.000 0.289 136 A C -1.103 176.627 177.584 0.244 0.000 1.151 136 A CA -0.768 51.436 52.037 0.278 0.000 0.695 136 A CB 1.340 20.382 19.000 0.070 0.000 1.290 136 A HN 0.581 nan 8.150 nan 0.000 0.419 137 T N 1.040 115.616 114.554 0.038 0.000 2.779 137 T HA 0.618 4.968 4.350 -0.000 0.000 0.280 137 T C -1.299 173.271 174.700 -0.216 0.000 0.987 137 T CA 0.212 62.305 62.100 -0.012 0.000 0.966 137 T CB 0.142 68.976 68.868 -0.056 0.000 0.933 137 T HN 0.308 nan 8.240 nan 0.000 0.442 138 F N 2.486 122.399 119.950 -0.061 0.000 2.426 138 F HA 0.530 5.057 4.527 -0.000 0.000 0.348 138 F C -0.297 175.408 175.800 -0.158 0.000 1.124 138 F CA -1.248 56.752 58.000 0.002 0.000 1.008 138 F CB 0.867 39.895 39.000 0.047 0.000 1.139 138 F HN 0.478 nan 8.300 nan 0.000 0.452 139 F N 4.650 124.748 119.950 0.246 0.000 2.350 139 F HA 0.415 4.942 4.527 -0.000 0.000 0.365 139 F C -0.107 175.833 175.800 0.233 0.000 1.122 139 F CA -0.570 57.542 58.000 0.187 0.000 1.139 139 F CB 0.505 39.489 39.000 -0.027 0.000 1.220 139 F HN 0.163 nan 8.300 nan 0.000 0.499 140 L N 4.241 125.703 121.223 0.399 0.000 2.307 140 L HA 0.509 4.849 4.340 -0.000 0.000 0.282 140 L C -0.320 176.735 176.870 0.309 0.000 1.051 140 L CA -1.092 53.924 54.840 0.294 0.000 0.804 140 L CB 1.363 43.520 42.059 0.163 0.000 1.197 140 L HN 0.172 nan 8.230 nan 0.000 0.431 141 V N 2.423 122.466 119.914 0.216 0.000 2.432 141 V HA 0.142 4.262 4.120 -0.000 0.000 0.275 141 V C 1.351 177.367 176.094 -0.130 0.000 1.043 141 V CA 0.126 62.485 62.300 0.098 0.000 0.925 141 V CB 1.125 32.992 31.823 0.074 0.000 0.985 141 V HN 1.042 nan 8.190 nan 0.000 0.466 142 G N 3.296 111.929 108.800 -0.278 0.000 2.469 142 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 142 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 142 G C 1.625 175.879 174.900 -1.077 0.000 1.150 142 G CA 1.496 46.231 45.100 -0.608 0.000 0.763 142 G HN 0.989 nan 8.290 nan 0.000 0.561 143 C N -0.226 118.292 119.300 -1.304 0.000 2.437 143 C HA 0.136 4.596 4.460 -0.000 0.000 0.283 143 C C 2.032 176.837 174.990 -0.308 0.000 1.424 143 C CA 0.367 58.925 59.018 -0.767 0.000 1.782 143 C CB -0.942 26.527 27.740 -0.451 0.000 1.833 143 C HN 0.281 nan 8.230 nan 0.000 0.532 144 N N 1.001 119.551 118.700 -0.250 0.000 2.336 144 N HA 0.197 4.937 4.740 -0.000 0.000 0.189 144 N C 0.015 175.463 175.510 -0.104 0.000 1.113 144 N CA 0.349 53.323 53.050 -0.127 0.000 0.858 144 N CB 0.055 38.493 38.487 -0.081 0.000 0.970 144 N HN 0.471 nan 8.380 nan 0.000 0.471 145 I N 2.075 122.571 120.570 -0.123 0.000 2.282 145 I HA 0.152 4.322 4.170 -0.000 0.000 0.290 145 I C 0.733 176.822 176.117 -0.047 0.000 1.090 145 I CA -0.076 61.176 61.300 -0.080 0.000 1.231 145 I CB -0.499 37.457 38.000 -0.073 0.000 1.434 145 I HN -0.092 nan 8.210 nan 0.000 0.487 146 T N 0.202 114.729 114.554 -0.045 0.000 2.888 146 T HA 0.405 4.755 4.350 -0.000 0.000 0.288 146 T C 0.732 175.413 174.700 -0.031 0.000 1.063 146 T CA -0.676 61.408 62.100 -0.025 0.000 1.010 146 T CB 2.269 71.123 68.868 -0.023 0.000 1.214 146 T HN 0.296 nan 8.240 nan 0.000 0.533 147 D N 0.171 120.558 120.400 -0.021 0.000 2.149 147 D HA -0.097 4.543 4.640 -0.000 0.000 0.198 147 D C 1.751 178.033 176.300 -0.029 0.000 0.990 147 D CA 1.247 55.232 54.000 -0.024 0.000 0.839 147 D CB -0.113 40.678 40.800 -0.016 0.000 0.948 147 D HN 0.697 nan 8.370 nan 0.000 0.460 148 K N 0.803 121.187 120.400 -0.027 0.000 2.152 148 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 148 K C 1.627 178.204 176.600 -0.039 0.000 1.048 148 K CA 1.063 57.333 56.287 -0.029 0.000 0.933 148 K CB 0.204 32.689 32.500 -0.026 0.000 0.721 148 K HN 0.171 nan 8.250 nan 0.000 0.447 149 V N -1.830 118.056 119.914 -0.047 0.000 3.514 149 V HA 0.141 4.261 4.120 -0.000 0.000 0.301 149 V C 1.624 177.677 176.094 -0.068 0.000 1.346 149 V CA 0.200 62.464 62.300 -0.060 0.000 1.156 149 V CB -0.032 31.749 31.823 -0.069 0.000 1.029 149 V HN 0.190 nan 8.190 nan 0.000 0.428 150 K N 1.771 122.135 120.400 -0.059 0.000 2.074 150 K HA -0.130 4.189 4.320 -0.000 0.000 0.209 150 K C -0.385 176.178 176.600 -0.061 0.000 1.048 150 K CA 2.319 58.569 56.287 -0.062 0.000 0.926 150 K CB -1.053 31.418 32.500 -0.049 0.000 0.713 150 K HN 0.483 nan 8.250 nan 0.000 0.444 151 P HA -0.118 nan 4.420 nan 0.000 0.218 151 P C 1.017 178.280 177.300 -0.061 0.000 1.149 151 P CA 1.186 64.257 63.100 -0.048 0.000 0.817 151 P CB 0.055 31.731 31.700 -0.040 0.000 0.785 152 I N -1.601 118.921 120.570 -0.080 0.000 2.286 152 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 152 I C 2.180 178.217 176.117 -0.133 0.000 1.104 152 I CA 1.065 62.297 61.300 -0.112 0.000 1.397 152 I CB -0.571 37.351 38.000 -0.130 0.000 1.072 152 I HN -0.115 nan 8.210 nan 0.000 0.417 153 L N 0.151 121.301 121.223 -0.122 0.000 2.083 153 L HA -0.242 4.098 4.340 -0.000 0.000 0.209 153 L C 2.628 179.449 176.870 -0.081 0.000 1.083 153 L CA 1.496 56.260 54.840 -0.126 0.000 0.752 153 L CB -0.599 41.379 42.059 -0.135 0.000 0.899 153 L HN 0.306 nan 8.230 nan 0.000 0.433 154 Q N -0.431 119.333 119.800 -0.061 0.000 2.119 154 Q HA -0.176 4.164 4.340 -0.000 0.000 0.201 154 Q C 2.378 178.373 176.000 -0.010 0.000 0.972 154 Q CA 1.203 56.989 55.803 -0.028 0.000 0.847 154 Q CB -0.070 28.652 28.738 -0.025 0.000 0.903 154 Q HN 0.435 nan 8.270 nan 0.000 0.433 155 R N 0.567 121.052 120.500 -0.024 0.000 2.081 155 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 155 R C 2.265 178.596 176.300 0.052 0.000 1.131 155 R CA 1.452 57.554 56.100 0.002 0.000 0.960 155 R CB -0.162 30.122 30.300 -0.026 0.000 0.856 155 R HN 0.373 nan 8.270 nan 0.000 0.436 156 Q N 0.037 119.837 119.800 0.000 0.000 2.096 156 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 156 Q C 2.085 178.196 176.000 0.185 0.000 0.982 156 Q CA 1.194 57.047 55.803 0.084 0.000 0.850 156 Q CB 0.003 28.667 28.738 -0.124 0.000 0.901 156 Q HN 0.282 nan 8.270 nan 0.000 0.422 157 I N 0.081 120.715 120.570 0.107 0.000 2.233 157 I HA -0.168 4.002 4.170 -0.000 0.000 0.243 157 I C 2.156 178.318 176.117 0.075 0.000 1.093 157 I CA 1.369 62.736 61.300 0.112 0.000 1.380 157 I CB -1.402 36.656 38.000 0.097 0.000 1.067 157 I HN 0.182 nan 8.210 nan 0.000 0.413 158 T N 0.948 115.535 114.554 0.056 0.000 2.759 158 T HA -0.171 4.179 4.350 -0.000 0.000 0.269 158 T C 1.407 176.132 174.700 0.041 0.000 1.042 158 T CA 1.220 63.345 62.100 0.041 0.000 1.140 158 T CB -0.257 68.630 68.868 0.032 0.000 0.864 158 T HN 0.414 nan 8.240 nan 0.000 0.455 159 E N 0.100 120.334 120.200 0.056 0.000 2.445 159 E HA 0.315 4.665 4.350 -0.000 0.000 0.189 159 E C 1.303 177.832 176.600 -0.119 0.000 1.069 159 E CA 0.084 56.505 56.400 0.036 0.000 0.871 159 E CB 0.108 29.888 29.700 0.133 0.000 0.991 159 E HN 0.507 nan 8.360 nan 0.000 0.481 160 G N 1.309 110.040 108.800 -0.115 0.000 2.157 160 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.239 160 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.239 160 G C -0.118 174.662 174.900 -0.200 0.000 0.982 160 G CA -0.015 44.958 45.100 -0.212 0.000 0.650 160 G HN 0.428 nan 8.290 nan 0.000 0.527 161 H N 0.203 119.455 119.070 0.304 0.000 2.500 161 H HA 0.752 5.308 4.556 -0.000 0.000 0.351 161 H C 0.621 176.130 175.328 0.303 0.000 1.281 161 H CA 0.140 56.413 56.048 0.374 0.000 1.368 161 H CB 1.381 31.442 29.762 0.498 0.000 1.616 161 H HN 0.574 nan 8.280 nan 0.000 0.591 162 A N 1.187 124.276 122.820 0.449 0.000 2.355 162 A HA 0.591 4.911 4.320 -0.000 0.000 0.324 162 A C -1.094 176.669 177.584 0.298 0.000 1.117 162 A CA -0.716 51.513 52.037 0.319 0.000 0.785 162 A CB 0.746 19.875 19.000 0.215 0.000 1.254 162 A HN 0.526 nan 8.150 nan 0.000 0.453 163 L N 1.775 123.163 121.223 0.275 0.000 2.329 163 L HA 0.717 5.057 4.340 -0.000 0.000 0.279 163 L C 0.637 177.610 176.870 0.172 0.000 1.014 163 L CA -0.538 54.449 54.840 0.245 0.000 0.814 163 L CB 2.046 44.309 42.059 0.340 0.000 1.257 163 L HN 0.857 nan 8.230 nan 0.000 0.424 164 G N 2.519 111.320 108.800 0.002 0.000 2.600 164 G HA2 0.747 4.707 3.960 -0.000 0.000 0.303 164 G HA3 0.747 4.707 3.960 -0.000 0.000 0.303 164 G C -0.996 174.141 174.900 0.395 0.000 1.253 164 G CA -0.657 44.507 45.100 0.107 0.000 0.974 164 G HN 0.397 nan 8.290 nan 0.000 0.483 165 I N -0.398 120.532 120.570 0.600 0.000 2.488 165 I HA 0.283 4.453 4.170 -0.000 0.000 0.299 165 I C -0.226 176.395 176.117 0.841 0.000 0.984 165 I CA -0.635 61.015 61.300 0.584 0.000 1.250 165 I CB 1.892 40.136 38.000 0.406 0.000 1.389 165 I HN 0.580 nan 8.210 nan 0.000 0.488 166 H N 4.879 124.276 119.070 0.545 0.000 2.790 166 H HA 0.267 4.823 4.556 -0.000 0.000 0.232 166 H C -0.121 175.463 175.328 0.428 0.000 1.313 166 H CA 0.134 56.491 56.048 0.515 0.000 1.011 166 H CB -0.015 30.023 29.762 0.460 0.000 2.105 166 H HN 0.735 nan 8.280 nan 0.000 0.580 167 S N -1.541 114.432 115.700 0.456 0.000 3.918 167 S HA -0.262 4.208 4.470 -0.000 0.000 0.653 167 S C 0.371 175.070 174.600 0.166 0.000 1.661 167 S CA 0.438 58.777 58.200 0.231 0.000 1.805 167 S CB -1.352 61.912 63.200 0.107 0.000 0.331 167 S HN 0.279 nan 8.310 nan 0.000 1.611 168 F N 0.953 120.913 119.950 0.018 0.000 2.317 168 F HA 0.318 4.844 4.527 -0.000 0.000 0.290 168 F C 2.543 178.352 175.800 0.016 0.000 1.075 168 F CA 1.499 59.509 58.000 0.016 0.000 1.380 168 F CB 0.018 39.007 39.000 -0.020 0.000 1.093 168 F HN 0.600 nan 8.300 nan 0.000 0.524 169 S N -1.841 113.949 115.700 0.149 0.000 2.492 169 S HA 0.013 4.483 4.470 -0.000 0.000 0.218 169 S C 0.334 174.946 174.600 0.020 0.000 1.016 169 S CA 0.277 58.521 58.200 0.073 0.000 0.916 169 S CB -0.219 63.042 63.200 0.102 0.000 0.791 169 S HN 0.518 nan 8.310 nan 0.000 0.513 170 H N 0.677 119.653 119.070 -0.157 0.000 2.741 170 H HA -0.145 4.411 4.556 -0.000 0.000 0.305 170 H C -1.038 174.045 175.328 -0.408 0.000 1.169 170 H CA 0.618 56.496 56.048 -0.283 0.000 1.144 170 H CB -1.692 27.926 29.762 -0.240 0.000 1.397 170 H HN 0.139 nan 8.280 nan 0.000 0.409 171 V N 2.669 122.438 119.914 -0.242 0.000 2.318 171 V HA 0.035 4.155 4.120 -0.000 0.000 0.271 171 V C 0.844 176.769 176.094 -0.281 0.000 1.030 171 V CA -0.334 61.830 62.300 -0.227 0.000 0.844 171 V CB 0.666 32.433 31.823 -0.094 0.000 1.015 171 V HN 0.257 nan 8.190 nan 0.000 0.460 172 Y N 2.026 122.293 120.300 -0.055 0.000 2.165 172 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 172 Y C 2.555 178.338 175.900 -0.195 0.000 1.155 172 Y CA 1.773 59.794 58.100 -0.132 0.000 1.164 172 Y CB -0.657 37.872 38.460 0.115 0.000 0.978 172 Y HN 0.588 nan 8.280 nan 0.000 0.513 173 S N -0.221 115.528 115.700 0.081 0.000 2.419 173 S HA -0.137 4.333 4.470 -0.000 0.000 0.233 173 S C 1.933 176.500 174.600 -0.055 0.000 1.016 173 S CA 1.144 59.366 58.200 0.036 0.000 0.974 173 S CB -0.448 62.792 63.200 0.067 0.000 0.786 173 S HN 0.310 nan 8.310 nan 0.000 0.492 174 L N 1.140 122.292 121.223 -0.118 0.000 2.127 174 L HA 0.244 4.584 4.340 -0.000 0.000 0.203 174 L C 1.828 178.557 176.870 -0.235 0.000 1.080 174 L CA 1.350 56.107 54.840 -0.138 0.000 0.768 174 L CB -0.385 41.605 42.059 -0.115 0.000 0.924 174 L HN 0.233 nan 8.230 nan 0.000 0.444 175 L N -1.484 119.468 121.223 -0.452 0.000 2.156 175 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 175 L C 0.120 176.547 176.870 -0.738 0.000 1.095 175 L CA 0.701 55.104 54.840 -0.728 0.000 0.770 175 L CB -0.149 41.142 42.059 -1.279 0.000 0.914 175 L HN 0.228 nan 8.230 nan 0.000 0.439 176 Y N -1.225 118.921 120.300 -0.256 0.000 2.511 176 Y HA 0.362 4.912 4.550 -0.000 0.000 0.356 176 Y C -2.454 173.368 175.900 -0.130 0.000 1.002 176 Y CA -3.704 54.237 58.100 -0.265 0.000 1.127 176 Y CB -0.613 37.469 38.460 -0.630 0.000 1.137 176 Y HN -0.109 nan 8.280 nan 0.000 0.652 177 P HA 0.049 nan 4.420 nan 0.000 0.268 177 P C -0.109 177.235 177.300 0.074 0.000 1.204 177 P CA 0.415 63.539 63.100 0.040 0.000 0.768 177 P CB 0.598 32.306 31.700 0.014 0.000 0.842 178 N N 1.962 120.712 118.700 0.083 0.000 2.741 178 N HA -0.248 4.492 4.740 -0.000 0.000 0.251 178 N C -0.223 175.360 175.510 0.122 0.000 1.112 178 N CA 0.792 53.894 53.050 0.087 0.000 0.750 178 N CB -1.100 37.423 38.487 0.059 0.000 1.119 178 N HN 0.531 nan 8.380 nan 0.000 0.561 179 R N -3.664 116.948 120.500 0.188 0.000 3.951 179 R HA -0.194 4.146 4.340 -0.000 0.000 0.352 179 R C -1.081 175.367 176.300 0.247 0.000 1.178 179 R CA 1.142 57.429 56.100 0.312 0.000 0.949 179 R CB -2.173 28.290 30.300 0.273 0.000 1.452 179 R HN 0.166 nan 8.270 nan 0.000 0.540 180 V N 0.295 120.307 119.914 0.163 0.000 2.540 180 V HA 0.527 4.647 4.120 -0.000 0.000 0.302 180 V C 1.151 177.328 176.094 0.138 0.000 1.035 180 V CA -0.324 62.045 62.300 0.115 0.000 0.873 180 V CB 1.856 33.720 31.823 0.069 0.000 0.992 180 V HN 0.297 nan 8.190 nan 0.000 0.428 181 G N 2.435 111.326 108.800 0.152 0.000 2.353 181 G HA2 0.043 4.003 3.960 -0.000 0.000 0.239 181 G HA3 0.043 4.003 3.960 -0.000 0.000 0.239 181 G C 0.104 175.063 174.900 0.098 0.000 1.295 181 G CA -0.035 45.185 45.100 0.199 0.000 0.884 181 G HN 0.683 nan 8.290 nan 0.000 0.537 182 N N 1.792 120.522 118.700 0.051 0.000 2.527 182 N HA 0.112 4.852 4.740 -0.000 0.000 0.236 182 N C 1.526 177.051 175.510 0.026 0.000 0.999 182 N CA -0.332 52.727 53.050 0.015 0.000 0.935 182 N CB 0.781 39.251 38.487 -0.029 0.000 1.132 182 N HN 0.278 nan 8.380 nan 0.000 0.511 183 T N 2.809 117.391 114.554 0.047 0.000 2.665 183 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 183 T C 1.309 176.023 174.700 0.023 0.000 1.035 183 T CA 1.720 63.855 62.100 0.058 0.000 1.151 183 T CB 0.076 68.977 68.868 0.055 0.000 0.862 183 T HN 0.520 nan 8.240 nan 0.000 0.438 184 Q N 0.580 120.382 119.800 0.002 0.000 2.119 184 Q HA -0.056 4.284 4.340 -0.000 0.000 0.201 184 Q C 2.359 178.335 176.000 -0.040 0.000 0.972 184 Q CA 1.211 57.003 55.803 -0.018 0.000 0.847 184 Q CB -0.386 28.341 28.738 -0.019 0.000 0.903 184 Q HN 0.422 nan 8.270 nan 0.000 0.433 185 Q N 0.437 120.209 119.800 -0.046 0.000 2.046 185 Q HA -0.066 4.274 4.340 -0.000 0.000 0.200 185 Q C 1.785 177.734 176.000 -0.086 0.000 0.975 185 Q CA 1.408 57.168 55.803 -0.073 0.000 0.836 185 Q CB -0.244 28.439 28.738 -0.090 0.000 0.896 185 Q HN 0.462 nan 8.270 nan 0.000 0.428 186 I N -0.705 119.828 120.570 -0.062 0.000 2.127 186 I HA -0.290 3.880 4.170 -0.000 0.000 0.241 186 I C 2.076 178.103 176.117 -0.150 0.000 1.075 186 I CA 1.148 62.413 61.300 -0.060 0.000 1.334 186 I CB -0.345 37.715 38.000 0.100 0.000 1.040 186 I HN 0.067 nan 8.210 nan 0.000 0.405 187 V N 0.755 120.607 119.914 -0.104 0.000 2.343 187 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 187 V C 2.644 178.653 176.094 -0.142 0.000 1.051 187 V CA 2.160 64.377 62.300 -0.139 0.000 1.036 187 V CB -0.856 30.927 31.823 -0.067 0.000 0.654 187 V HN 0.633 nan 8.190 nan 0.000 0.451 188 S N -0.121 115.513 115.700 -0.109 0.000 2.382 188 S HA -0.238 4.232 4.470 -0.000 0.000 0.228 188 S C 1.811 176.339 174.600 -0.120 0.000 1.027 188 S CA 1.661 59.797 58.200 -0.107 0.000 0.991 188 S CB -0.449 62.693 63.200 -0.097 0.000 0.823 188 S HN 0.714 nan 8.310 nan 0.000 0.469 189 E N 0.641 120.771 120.200 -0.117 0.000 2.107 189 E HA -0.030 4.320 4.350 -0.000 0.000 0.191 189 E C 2.188 178.745 176.600 -0.070 0.000 0.982 189 E CA 1.105 57.470 56.400 -0.058 0.000 0.809 189 E CB -0.265 29.424 29.700 -0.018 0.000 0.756 189 E HN 0.437 nan 8.360 nan 0.000 0.459 190 V N 1.187 120.960 119.914 -0.235 0.000 2.358 190 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 190 V C 2.334 178.348 176.094 -0.133 0.000 1.047 190 V CA 2.019 64.132 62.300 -0.310 0.000 1.035 190 V CB -0.632 30.802 31.823 -0.647 0.000 0.658 190 V HN 0.301 nan 8.190 nan 0.000 0.452 191 T N -0.516 113.967 114.554 -0.118 0.000 2.708 191 T HA -0.240 4.110 4.350 -0.000 0.000 0.266 191 T C 2.070 176.755 174.700 -0.026 0.000 1.037 191 T CA 1.836 63.898 62.100 -0.063 0.000 1.146 191 T CB -0.261 68.564 68.868 -0.072 0.000 0.865 191 T HN 0.366 nan 8.240 nan 0.000 0.435 192 R N 0.317 120.790 120.500 -0.045 0.000 2.096 192 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 192 R C 2.349 178.730 176.300 0.135 0.000 1.127 192 R CA 1.643 57.712 56.100 -0.052 0.000 0.968 192 R CB -0.362 29.774 30.300 -0.272 0.000 0.861 192 R HN 0.306 nan 8.270 nan 0.000 0.440 193 T N 0.290 114.981 114.554 0.228 0.000 2.812 193 T HA -0.152 4.198 4.350 -0.000 0.000 0.264 193 T C 1.599 176.395 174.700 0.160 0.000 1.042 193 T CA 1.320 63.581 62.100 0.268 0.000 1.140 193 T CB -0.170 68.833 68.868 0.225 0.000 0.870 193 T HN 0.268 nan 8.240 nan 0.000 0.445 194 Q N 1.576 121.452 119.800 0.128 0.000 2.096 194 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 194 Q C 2.026 178.102 176.000 0.127 0.000 0.982 194 Q CA 1.581 57.477 55.803 0.155 0.000 0.850 194 Q CB -0.263 28.542 28.738 0.111 0.000 0.901 194 Q HN 0.349 nan 8.270 nan 0.000 0.422 195 N N -0.313 118.437 118.700 0.083 0.000 2.244 195 N HA -0.069 4.671 4.740 -0.000 0.000 0.183 195 N C 1.385 176.927 175.510 0.053 0.000 1.016 195 N CA 1.211 54.296 53.050 0.059 0.000 0.866 195 N CB -0.465 38.037 38.487 0.026 0.000 0.980 195 N HN 0.392 nan 8.380 nan 0.000 0.430 196 A N 1.023 123.893 122.820 0.082 0.000 1.930 196 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 196 A C 2.330 179.903 177.584 -0.018 0.000 1.175 196 A CA 0.823 52.905 52.037 0.074 0.000 0.627 196 A CB -0.636 18.467 19.000 0.172 0.000 0.815 196 A HN 0.193 nan 8.150 nan 0.000 0.443 197 L N -0.796 120.388 121.223 -0.064 0.000 2.056 197 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 197 L C 2.536 179.251 176.870 -0.258 0.000 1.078 197 L CA 1.613 56.280 54.840 -0.288 0.000 0.749 197 L CB -0.349 41.401 42.059 -0.513 0.000 0.901 197 L HN 0.325 nan 8.230 nan 0.000 0.433 198 K N -0.253 120.117 120.400 -0.049 0.000 2.147 198 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 198 K C 1.643 178.240 176.600 -0.006 0.000 1.049 198 K CA 1.267 57.574 56.287 0.034 0.000 0.936 198 K CB -0.161 32.397 32.500 0.096 0.000 0.722 198 K HN 0.258 nan 8.250 nan 0.000 0.446 199 D N 0.676 121.067 120.400 -0.015 0.000 2.149 199 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 199 D C 1.970 178.250 176.300 -0.032 0.000 0.990 199 D CA 1.155 55.147 54.000 -0.014 0.000 0.839 199 D CB 0.109 40.906 40.800 -0.005 0.000 0.948 199 D HN 0.194 nan 8.370 nan 0.000 0.460 200 Q N -0.520 119.240 119.800 -0.067 0.000 2.259 200 Q HA 0.164 4.504 4.340 -0.000 0.000 0.201 200 Q C 2.222 178.174 176.000 -0.079 0.000 0.938 200 Q CA 0.320 56.077 55.803 -0.077 0.000 0.872 200 Q CB 0.372 29.048 28.738 -0.104 0.000 0.971 200 Q HN 0.334 nan 8.270 nan 0.000 0.494 201 L N -0.561 120.597 121.223 -0.109 0.000 2.693 201 L HA 0.335 4.675 4.340 -0.000 0.000 0.235 201 L C 0.577 177.459 176.870 0.019 0.000 1.127 201 L CA 0.169 54.970 54.840 -0.066 0.000 0.914 201 L CB 0.487 42.456 42.059 -0.151 0.000 1.193 201 L HN 0.185 nan 8.230 nan 0.000 0.502 202 G N -0.256 108.556 108.800 0.020 0.000 2.619 202 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.686 202 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.686 202 G C -0.017 174.933 174.900 0.083 0.000 1.256 202 G CA -0.721 44.407 45.100 0.046 0.000 0.826 202 G HN -0.060 nan 8.290 nan 0.000 0.619 203 Q N 0.023 119.859 119.800 0.059 0.000 2.364 203 Q HA -0.037 4.303 4.340 -0.000 0.000 0.207 203 Q C 2.135 178.175 176.000 0.067 0.000 0.970 203 Q CA 1.093 56.933 55.803 0.062 0.000 0.888 203 Q CB -0.140 28.619 28.738 0.034 0.000 0.951 203 Q HN 0.567 nan 8.270 nan 0.000 0.469 204 N N -0.020 118.718 118.700 0.064 0.000 2.515 204 N HA -0.048 4.691 4.740 -0.000 0.000 0.185 204 N C -0.062 175.473 175.510 0.041 0.000 1.109 204 N CA 0.077 53.148 53.050 0.034 0.000 0.903 204 N CB -0.063 38.434 38.487 0.017 0.000 0.969 204 N HN 0.166 nan 8.380 nan 0.000 0.450 205 F N 1.844 121.779 119.950 -0.025 0.000 2.427 205 F HA 0.297 4.824 4.527 -0.000 0.000 0.352 205 F C 0.346 176.137 175.800 -0.016 0.000 1.100 205 F CA -0.187 57.798 58.000 -0.026 0.000 1.191 205 F CB 0.687 39.680 39.000 -0.012 0.000 1.128 205 F HN -0.337 nan 8.300 nan 0.000 0.533 206 K N 4.843 124.755 120.400 -0.815 0.000 2.616 206 K HA 0.147 4.467 4.320 -0.000 0.000 0.255 206 K C -1.533 174.685 176.600 -0.637 0.000 0.995 206 K CA -0.376 55.617 56.287 -0.489 0.000 0.860 206 K CB 1.755 34.138 32.500 -0.195 0.000 1.264 206 K HN 0.753 nan 8.250 nan 0.000 0.451 207 T N 1.228 115.546 114.554 -0.394 0.000 2.829 207 T HA 0.552 4.902 4.350 -0.000 0.000 0.282 207 T C 0.775 175.477 174.700 0.003 0.000 0.990 207 T CA -0.036 61.960 62.100 -0.174 0.000 1.028 207 T CB 0.909 69.820 68.868 0.073 0.000 0.951 207 T HN 0.610 nan 8.240 nan 0.000 0.460 208 G N 2.860 111.679 108.800 0.032 0.000 3.337 208 G HA2 0.426 4.386 3.960 -0.000 0.000 0.246 208 G HA3 0.426 4.386 3.960 -0.000 0.000 0.246 208 G C -0.104 174.906 174.900 0.183 0.000 1.131 208 G CA -0.029 45.124 45.100 0.088 0.000 0.773 208 G HN 0.666 nan 8.290 nan 0.000 0.544 209 V N 1.466 121.534 119.914 0.256 0.000 2.789 209 V HA 0.910 5.030 4.120 -0.000 0.000 0.311 209 V C -1.551 174.932 176.094 0.648 0.000 1.073 209 V CA -1.017 61.522 62.300 0.398 0.000 0.921 209 V CB 2.301 34.321 31.823 0.327 0.000 1.009 209 V HN 0.359 nan 8.190 nan 0.000 0.426 210 W N 6.455 128.037 121.300 0.470 0.000 3.025 210 W HA 0.715 5.375 4.660 0.000 0.000 0.343 210 W C -1.995 174.714 176.519 0.317 0.000 1.246 210 W CA -1.044 56.607 57.345 0.510 0.000 1.178 210 W CB 1.766 31.402 29.460 0.293 0.000 1.463 210 W HN 0.738 nan 8.180 nan 0.000 0.578 211 R N 2.373 122.803 120.500 -0.117 0.000 2.538 211 R HA 0.384 4.724 4.340 -0.000 0.000 0.292 211 R C -1.657 174.365 176.300 -0.464 0.000 1.008 211 R CA -0.630 55.174 56.100 -0.493 0.000 0.896 211 R CB 1.595 31.413 30.300 -0.803 0.000 1.187 211 R HN 0.468 nan 8.270 nan 0.000 0.440 212 Y N 4.397 124.268 120.300 -0.715 0.000 2.610 212 Y HA 0.114 4.664 4.550 -0.000 0.000 0.332 212 Y C -1.723 174.230 175.900 0.088 0.000 1.201 212 Y CA -1.112 56.725 58.100 -0.438 0.000 1.465 212 Y CB 0.496 38.852 38.460 -0.174 0.000 1.283 212 Y HN 0.454 nan 8.280 nan 0.000 0.563 213 P HA 0.030 nan 4.420 nan 0.000 0.263 213 P C 0.649 178.343 177.300 0.657 0.000 1.195 213 P CA 1.730 64.829 63.100 -0.001 0.000 0.762 213 P CB 0.536 31.852 31.700 -0.640 0.000 0.799 214 G N 2.593 111.821 108.800 0.713 0.000 2.234 214 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.260 214 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.260 214 G C 0.473 175.685 174.900 0.519 0.000 0.987 214 G CA 0.147 45.624 45.100 0.629 0.000 0.625 214 G HN 1.049 nan 8.290 nan 0.000 0.532 215 G N -1.764 107.372 108.800 0.559 0.000 2.785 215 G HA2 0.111 4.071 3.960 -0.000 0.000 0.686 215 G HA3 0.111 4.071 3.960 -0.000 0.000 0.686 215 G C 0.225 175.158 174.900 0.055 0.000 1.155 215 G CA 0.627 45.925 45.100 0.329 0.000 0.760 215 G HN 1.224 nan 8.290 nan 0.000 0.624 216 H N 1.686 120.609 119.070 -0.245 0.000 2.387 216 H HA -0.139 4.417 4.556 -0.000 0.000 0.299 216 H C 2.672 177.655 175.328 -0.576 0.000 1.099 216 H CA 2.170 57.806 56.048 -0.687 0.000 1.315 216 H CB 0.167 29.201 29.762 -1.214 0.000 1.380 216 H HN 0.781 nan 8.280 nan 0.000 0.513 217 L N -0.871 120.162 121.223 -0.317 0.000 2.456 217 L HA 0.019 4.359 4.340 -0.000 0.000 0.224 217 L C 1.808 178.423 176.870 -0.427 0.000 1.148 217 L CA 1.241 55.887 54.840 -0.323 0.000 0.825 217 L CB -0.229 41.652 42.059 -0.296 0.000 0.937 217 L HN -0.029 nan 8.230 nan 0.000 0.450 218 S N -1.211 114.141 115.700 -0.579 0.000 2.528 218 S HA 0.131 4.601 4.470 -0.000 0.000 0.219 218 S C -0.220 173.600 174.600 -1.300 0.000 0.985 218 S CA 0.157 57.786 58.200 -0.951 0.000 0.914 218 S CB -0.144 62.341 63.200 -1.192 0.000 0.776 218 S HN 0.588 nan 8.310 nan 0.000 0.526 219 W N -0.309 120.673 121.300 -0.529 0.000 2.975 219 W HA 0.603 5.263 4.660 -0.000 0.000 0.342 219 W C 0.095 176.330 176.519 -0.474 0.000 1.168 219 W CA -0.801 56.207 57.345 -0.563 0.000 1.141 219 W CB 0.767 29.673 29.460 -0.923 0.000 1.445 219 W HN -0.339 nan 8.180 nan 0.000 0.560 220 T N -0.549 113.955 114.554 -0.083 0.000 2.940 220 T HA 0.534 4.884 4.350 -0.000 0.000 0.288 220 T C 0.583 175.233 174.700 -0.084 0.000 1.045 220 T CA 0.301 62.326 62.100 -0.125 0.000 1.018 220 T CB 0.866 69.686 68.868 -0.080 0.000 1.151 220 T HN 1.348 nan 8.240 nan 0.000 0.529 221 G N 1.485 110.233 108.800 -0.086 0.000 2.182 221 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.248 221 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.248 221 G C 0.571 175.450 174.900 -0.035 0.000 1.042 221 G CA 0.516 45.595 45.100 -0.035 0.000 0.775 221 G HN 0.696 nan 8.290 nan 0.000 0.501 222 L N -0.564 120.576 121.223 -0.138 0.000 2.554 222 L HA 0.260 4.600 4.340 -0.000 0.000 0.225 222 L C 2.286 179.176 176.870 0.032 0.000 1.104 222 L CA 0.741 55.508 54.840 -0.123 0.000 0.866 222 L CB -0.012 41.679 42.059 -0.612 0.000 1.047 222 L HN 0.448 nan 8.230 nan 0.000 0.468 223 E N 1.637 121.857 120.200 0.033 0.000 2.118 223 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 223 E C 2.206 178.890 176.600 0.139 0.000 0.992 223 E CA 1.414 57.883 56.400 0.115 0.000 0.804 223 E CB 0.142 29.894 29.700 0.087 0.000 0.741 223 E HN 0.469 nan 8.360 nan 0.000 0.458 224 A N 1.202 124.087 122.820 0.108 0.000 1.902 224 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 224 A C 2.402 180.068 177.584 0.137 0.000 1.181 224 A CA 1.823 53.924 52.037 0.106 0.000 0.623 224 A CB -0.754 18.291 19.000 0.076 0.000 0.818 224 A HN 0.422 nan 8.150 nan 0.000 0.443 225 A N 0.063 122.989 122.820 0.176 0.000 1.902 225 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 225 A C 1.762 179.517 177.584 0.284 0.000 1.181 225 A CA 1.821 53.989 52.037 0.218 0.000 0.623 225 A CB -0.608 18.575 19.000 0.304 0.000 0.818 225 A HN 0.462 nan 8.150 nan 0.000 0.443 226 D N 0.147 120.766 120.400 0.365 0.000 2.133 226 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 226 D C 1.897 178.381 176.300 0.308 0.000 0.997 226 D CA 1.333 55.597 54.000 0.439 0.000 0.840 226 D CB -0.217 40.860 40.800 0.462 0.000 0.947 226 D HN 0.401 nan 8.370 nan 0.000 0.452 227 K N 0.569 121.102 120.400 0.221 0.000 2.057 227 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 227 K C 2.227 178.903 176.600 0.128 0.000 1.050 227 K CA 0.713 57.096 56.287 0.160 0.000 0.935 227 K CB -0.255 32.319 32.500 0.123 0.000 0.715 227 K HN 0.320 nan 8.250 nan 0.000 0.439 228 Q N 0.657 120.526 119.800 0.115 0.000 2.084 228 Q HA -0.085 4.254 4.340 -0.000 0.000 0.202 228 Q C 2.309 178.353 176.000 0.072 0.000 0.978 228 Q CA 1.132 56.982 55.803 0.077 0.000 0.844 228 Q CB -0.124 28.648 28.738 0.057 0.000 0.898 228 Q HN 0.278 nan 8.270 nan 0.000 0.426 229 L N -0.141 121.142 121.223 0.100 0.000 2.093 229 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 229 L C 2.471 179.407 176.870 0.110 0.000 1.085 229 L CA 0.766 55.653 54.840 0.078 0.000 0.755 229 L CB -0.534 41.580 42.059 0.092 0.000 0.904 229 L HN 0.191 nan 8.230 nan 0.000 0.435 230 A N 0.163 123.076 122.820 0.155 0.000 1.972 230 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 230 A C 2.456 180.092 177.584 0.087 0.000 1.169 230 A CA 1.558 53.676 52.037 0.135 0.000 0.635 230 A CB -0.562 18.528 19.000 0.150 0.000 0.810 230 A HN 0.393 nan 8.150 nan 0.000 0.446 231 A N -1.059 121.805 122.820 0.074 0.000 2.121 231 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 231 A C 1.844 179.450 177.584 0.037 0.000 1.154 231 A CA 1.230 53.297 52.037 0.051 0.000 0.679 231 A CB -0.295 18.732 19.000 0.045 0.000 0.795 231 A HN 0.647 nan 8.150 nan 0.000 0.458 232 Q N -1.465 118.357 119.800 0.037 0.000 2.220 232 Q HA 0.280 4.620 4.340 -0.000 0.000 0.205 232 Q C 0.831 176.847 176.000 0.027 0.000 0.865 232 Q CA 0.225 56.041 55.803 0.022 0.000 0.960 232 Q CB 0.345 29.088 28.738 0.008 0.000 1.097 232 Q HN 0.797 nan 8.270 nan 0.000 0.493 233 G N 1.699 110.524 108.800 0.042 0.000 2.160 233 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.251 233 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.251 233 G C -0.023 174.918 174.900 0.067 0.000 1.008 233 G CA 0.017 45.144 45.100 0.045 0.000 0.724 233 G HN 0.339 nan 8.290 nan 0.000 0.514 234 I N 0.349 120.975 120.570 0.095 0.000 2.406 234 I HA 0.443 4.613 4.170 -0.000 0.000 0.290 234 I C -0.154 176.114 176.117 0.251 0.000 0.999 234 I CA -0.798 60.592 61.300 0.150 0.000 1.124 234 I CB 1.693 39.740 38.000 0.079 0.000 1.289 234 I HN -0.048 nan 8.210 nan 0.000 0.441 235 Q N 6.069 126.048 119.800 0.299 0.000 2.377 235 Q HA 0.386 4.726 4.340 -0.000 0.000 0.271 235 Q C -1.109 175.137 176.000 0.410 0.000 1.077 235 Q CA -0.650 55.322 55.803 0.281 0.000 0.820 235 Q CB 3.100 31.879 28.738 0.068 0.000 1.347 235 Q HN 0.632 nan 8.270 nan 0.000 0.444 236 W N 1.645 123.102 121.300 0.262 0.000 2.332 236 W HA 0.734 5.394 4.660 -0.000 0.000 0.351 236 W C -0.836 175.676 176.519 -0.012 0.000 1.195 236 W CA -0.794 56.593 57.345 0.070 0.000 1.334 236 W CB 0.669 30.178 29.460 0.081 0.000 1.206 236 W HN 0.559 nan 8.180 nan 0.000 0.637 237 M N 2.706 122.394 119.600 0.146 0.000 2.277 237 M HA 0.247 4.727 4.480 -0.000 0.000 0.282 237 M C -1.293 175.079 176.300 0.120 0.000 1.074 237 M CA -0.217 55.073 55.300 -0.017 0.000 0.954 237 M CB 1.537 34.138 32.600 0.001 0.000 1.672 237 M HN 0.427 nan 8.290 nan 0.000 0.471 238 D N 2.495 122.987 120.400 0.153 0.000 2.387 238 D HA 0.696 5.336 4.640 -0.000 0.000 0.264 238 D C -1.112 175.313 176.300 0.209 0.000 1.216 238 D CA 0.746 54.799 54.000 0.089 0.000 1.138 238 D CB 0.339 40.980 40.800 -0.264 0.000 1.176 238 D HN 0.689 nan 8.370 nan 0.000 0.522 239 W N -0.508 120.794 121.300 0.004 0.000 3.059 239 W HA 0.387 5.047 4.660 -0.000 0.000 0.329 239 W C -0.761 175.761 176.519 0.004 0.000 1.246 239 W CA -0.700 56.636 57.345 -0.015 0.000 1.190 239 W CB 0.147 29.594 29.460 -0.022 0.000 1.423 239 W HN 0.185 nan 8.180 nan 0.000 0.571 240 N N 0.624 119.435 118.700 0.184 0.000 2.184 240 N HA 0.536 5.276 4.740 -0.000 0.000 0.234 240 N C -0.747 174.877 175.510 0.189 0.000 1.282 240 N CA 0.289 53.401 53.050 0.103 0.000 0.877 240 N CB 0.962 39.471 38.487 0.038 0.000 1.184 240 N HN 0.897 nan 8.380 nan 0.000 0.510 241 A N -0.404 122.595 122.820 0.298 0.000 2.594 241 A HA 0.919 5.239 4.320 -0.000 0.000 0.295 241 A C -1.622 176.104 177.584 0.238 0.000 1.071 241 A CA -0.278 51.897 52.037 0.230 0.000 0.685 241 A CB 1.431 20.532 19.000 0.169 0.000 1.285 241 A HN 0.552 nan 8.150 nan 0.000 0.405 242 A N 0.005 122.948 122.820 0.205 0.000 2.594 242 A HA 0.659 4.979 4.320 -0.000 0.000 0.295 242 A C 0.421 178.121 177.584 0.192 0.000 1.071 242 A CA 0.158 52.267 52.037 0.121 0.000 0.685 242 A CB 0.773 19.854 19.000 0.134 0.000 1.285 242 A HN 2.071 nan 8.150 nan 0.000 0.405 243 V N -0.565 119.365 119.914 0.027 0.000 3.541 243 V HA 0.487 4.607 4.120 -0.000 0.000 0.267 243 V C 1.290 177.236 176.094 -0.246 0.000 1.213 243 V CA 1.327 63.632 62.300 0.007 0.000 1.149 243 V CB -0.451 31.346 31.823 -0.044 0.000 0.822 243 V HN 2.719 nan 8.190 nan 0.000 0.462 244 G N 1.839 110.363 108.800 -0.461 0.000 2.157 244 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.248 244 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.248 244 G C 0.350 174.942 174.900 -0.514 0.000 0.979 244 G CA 0.531 44.999 45.100 -1.053 0.000 0.650 244 G HN 0.813 nan 8.290 nan 0.000 0.529 245 D N 0.072 120.325 120.400 -0.244 0.000 2.378 245 D HA 0.436 5.076 4.640 -0.000 0.000 0.227 245 D C 1.618 177.842 176.300 -0.126 0.000 1.012 245 D CA 1.270 55.194 54.000 -0.128 0.000 0.905 245 D CB -0.273 40.520 40.800 -0.013 0.000 0.895 245 D HN 1.052 nan 8.370 nan 0.000 0.532 246 A N -0.265 122.467 122.820 -0.146 0.000 2.603 246 A HA 0.128 4.448 4.320 -0.000 0.000 0.277 246 A C 0.604 178.127 177.584 -0.101 0.000 1.158 246 A CA -0.460 51.481 52.037 -0.160 0.000 0.962 246 A CB 0.231 19.098 19.000 -0.221 0.000 1.189 246 A HN -0.034 nan 8.150 nan 0.000 0.552 247 E N 1.290 121.409 120.200 -0.135 0.000 2.409 247 E HA 0.203 4.553 4.350 -0.000 0.000 0.257 247 E C -2.373 174.197 176.600 -0.051 0.000 1.150 247 E CA -1.473 54.877 56.400 -0.083 0.000 0.942 247 E CB 0.123 29.733 29.700 -0.151 0.000 0.979 247 E HN 0.156 nan 8.360 nan 0.000 0.447 248 P HA -0.003 nan 4.420 nan 0.000 0.269 248 P C 0.932 178.224 177.300 -0.015 0.000 1.217 248 P CA 0.098 63.193 63.100 -0.008 0.000 0.783 248 P CB 0.458 32.163 31.700 0.008 0.000 0.898 249 L N 1.253 122.468 121.223 -0.013 0.000 2.081 249 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 249 L C 2.277 179.144 176.870 -0.005 0.000 1.080 249 L CA 2.068 56.900 54.840 -0.014 0.000 0.754 249 L CB -1.153 40.901 42.059 -0.009 0.000 0.893 249 L HN 0.441 nan 8.230 nan 0.000 0.433 250 A N 0.005 122.830 122.820 0.007 0.000 1.972 250 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 250 A C 2.137 179.739 177.584 0.031 0.000 1.169 250 A CA 2.198 54.245 52.037 0.017 0.000 0.635 250 A CB -0.676 18.337 19.000 0.021 0.000 0.810 250 A HN 0.535 nan 8.150 nan 0.000 0.446 251 T N -3.554 111.024 114.554 0.040 0.000 3.129 251 T HA 0.324 4.674 4.350 -0.000 0.000 0.267 251 T C 0.472 175.179 174.700 0.012 0.000 1.018 251 T CA -0.397 61.755 62.100 0.085 0.000 0.903 251 T CB -0.164 68.808 68.868 0.174 0.000 1.067 251 T HN 0.359 nan 8.240 nan 0.000 0.549 252 R N 2.488 122.956 120.500 -0.054 0.000 2.298 252 R HA 0.378 4.718 4.340 -0.000 0.000 0.310 252 R C -2.753 173.484 176.300 -0.105 0.000 1.068 252 R CA -1.710 54.305 56.100 -0.142 0.000 0.957 252 R CB 0.135 30.370 30.300 -0.108 0.000 1.003 252 R HN 0.098 nan 8.270 nan 0.000 0.454 253 P HA 0.028 nan 4.420 nan 0.000 0.268 253 P C -0.130 177.140 177.300 -0.050 0.000 1.205 253 P CA 0.066 63.125 63.100 -0.069 0.000 0.771 253 P CB 1.159 32.810 31.700 -0.082 0.000 0.858 254 T N -2.454 112.088 114.554 -0.020 0.000 3.040 254 T HA 0.222 4.572 4.350 -0.000 0.000 0.266 254 T C 0.377 175.074 174.700 -0.006 0.000 1.005 254 T CA 0.038 62.129 62.100 -0.015 0.000 0.906 254 T CB -0.414 68.449 68.868 -0.008 0.000 1.082 254 T HN 0.508 nan 8.240 nan 0.000 0.531 255 T N -2.029 112.524 114.554 -0.002 0.000 2.864 255 T HA 0.588 4.938 4.350 -0.000 0.000 0.299 255 T C 1.014 175.718 174.700 0.006 0.000 1.166 255 T CA -0.442 61.661 62.100 0.004 0.000 1.007 255 T CB 1.629 70.502 68.868 0.009 0.000 1.219 255 T HN -0.208 nan 8.240 nan 0.000 0.506 256 V N 1.408 121.328 119.914 0.009 0.000 2.287 256 V HA -0.110 4.010 4.120 -0.000 0.000 0.248 256 V C 3.122 179.223 176.094 0.012 0.000 1.053 256 V CA 2.643 64.950 62.300 0.011 0.000 1.027 256 V CB -1.442 30.390 31.823 0.015 0.000 0.646 256 V HN 1.083 nan 8.190 nan 0.000 0.447 257 A N -0.719 122.110 122.820 0.015 0.000 1.930 257 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 257 A C 2.452 180.049 177.584 0.023 0.000 1.175 257 A CA 2.049 54.096 52.037 0.018 0.000 0.627 257 A CB -0.581 18.431 19.000 0.019 0.000 0.815 257 A HN 0.508 nan 8.150 nan 0.000 0.443 258 S N -0.885 114.831 115.700 0.028 0.000 2.402 258 S HA -0.130 4.340 4.470 -0.000 0.000 0.229 258 S C 1.966 176.608 174.600 0.071 0.000 1.021 258 S CA 1.508 59.737 58.200 0.048 0.000 0.974 258 S CB -0.323 62.904 63.200 0.045 0.000 0.800 258 S HN 0.675 nan 8.310 nan 0.000 0.484 259 M N 0.951 120.573 119.600 0.036 0.000 2.132 259 M HA -0.025 4.455 4.480 -0.000 0.000 0.263 259 M C 1.602 177.922 176.300 0.034 0.000 1.065 259 M CA 1.320 56.638 55.300 0.031 0.000 1.122 259 M CB -0.100 32.495 32.600 -0.008 0.000 1.365 259 M HN 0.192 nan 8.290 nan 0.000 0.411 260 L N 0.274 121.491 121.223 -0.010 0.000 2.093 260 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 260 L C 2.726 179.545 176.870 -0.086 0.000 1.085 260 L CA 1.862 56.650 54.840 -0.088 0.000 0.755 260 L CB -1.778 40.243 42.059 -0.063 0.000 0.904 260 L HN 0.443 nan 8.230 nan 0.000 0.435 261 A N -0.733 122.084 122.820 -0.006 0.000 1.930 261 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 261 A C 2.180 179.762 177.584 -0.002 0.000 1.175 261 A CA 1.212 53.248 52.037 -0.003 0.000 0.627 261 A CB -0.754 18.259 19.000 0.022 0.000 0.815 261 A HN 0.347 nan 8.150 nan 0.000 0.443 262 F N 0.258 120.169 119.950 -0.064 0.000 2.102 262 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 262 F C 1.869 177.625 175.800 -0.073 0.000 1.105 262 F CA 1.682 59.652 58.000 -0.050 0.000 1.239 262 F CB -0.350 38.628 39.000 -0.037 0.000 0.991 262 F HN 0.213 nan 8.300 nan 0.000 0.474 263 L N 0.799 122.107 121.223 0.142 0.000 2.012 263 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 263 L C 2.004 178.773 176.870 -0.168 0.000 1.073 263 L CA 2.578 57.408 54.840 -0.015 0.000 0.748 263 L CB -1.272 40.678 42.059 -0.182 0.000 0.891 263 L HN 0.274 nan 8.230 nan 0.000 0.431 264 D N -1.085 119.170 120.400 -0.241 0.000 2.117 264 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 264 D C 2.127 178.381 176.300 -0.077 0.000 0.987 264 D CA 1.469 55.388 54.000 -0.135 0.000 0.829 264 D CB -0.427 40.345 40.800 -0.046 0.000 0.961 264 D HN 0.441 nan 8.370 nan 0.000 0.460 265 G N -0.515 108.198 108.800 -0.145 0.000 2.403 265 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 265 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 265 G C 1.699 176.479 174.900 -0.200 0.000 1.154 265 G CA 1.174 46.169 45.100 -0.176 0.000 0.784 265 G HN 0.411 nan 8.290 nan 0.000 0.538 266 S N 0.898 116.440 115.700 -0.262 0.000 2.419 266 S HA 0.140 4.610 4.470 -0.000 0.000 0.235 266 S C 2.299 176.879 174.600 -0.034 0.000 1.019 266 S CA 1.450 59.547 58.200 -0.172 0.000 0.982 266 S CB -0.251 62.916 63.200 -0.056 0.000 0.789 266 S HN 0.552 nan 8.310 nan 0.000 0.490 267 A N 1.011 123.828 122.820 -0.005 0.000 2.275 267 A HA 0.290 4.610 4.320 -0.000 0.000 0.212 267 A C 1.996 179.600 177.584 0.033 0.000 1.201 267 A CA -0.046 52.019 52.037 0.047 0.000 0.843 267 A CB -0.164 18.895 19.000 0.098 0.000 0.873 267 A HN 0.313 nan 8.150 nan 0.000 0.492 268 K N -0.164 120.237 120.400 0.001 0.000 2.103 268 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 268 K C 1.386 177.986 176.600 0.001 0.000 1.048 268 K CA 1.093 57.381 56.287 0.002 0.000 0.930 268 K CB -0.402 32.085 32.500 -0.020 0.000 0.716 268 K HN 0.523 nan 8.250 nan 0.000 0.444 269 I N 0.964 121.529 120.570 -0.009 0.000 3.578 269 I HA 0.042 4.212 4.170 -0.000 0.000 0.295 269 I C 0.168 176.284 176.117 -0.002 0.000 1.280 269 I CA -0.192 61.102 61.300 -0.010 0.000 1.347 269 I CB -0.471 37.517 38.000 -0.020 0.000 1.051 269 I HN -0.040 nan 8.210 nan 0.000 0.460 270 A N -0.044 122.784 122.820 0.013 0.000 2.565 270 A HA 0.070 4.390 4.320 -0.000 0.000 0.237 270 A C 1.587 179.179 177.584 0.013 0.000 1.053 270 A CA 0.944 52.992 52.037 0.018 0.000 0.755 270 A CB -0.258 18.770 19.000 0.046 0.000 0.980 270 A HN 0.443 nan 8.150 nan 0.000 0.506 271 T N 1.270 115.825 114.554 0.001 0.000 2.720 271 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 271 T C 0.980 175.685 174.700 0.008 0.000 1.037 271 T CA 2.073 64.172 62.100 -0.002 0.000 1.144 271 T CB -0.186 68.674 68.868 -0.013 0.000 0.864 271 T HN 0.712 nan 8.240 nan 0.000 0.444 272 N N 0.934 119.645 118.700 0.018 0.000 2.716 272 N HA 0.221 4.961 4.740 -0.000 0.000 0.253 272 N C -2.347 173.203 175.510 0.067 0.000 1.170 272 N CA -2.213 50.855 53.050 0.030 0.000 0.807 272 N CB 1.693 40.190 38.487 0.016 0.000 1.183 272 N HN -0.009 nan 8.380 nan 0.000 0.524 273 P HA 0.014 nan 4.420 nan 0.000 0.234 273 P C 0.144 177.583 177.300 0.231 0.000 1.167 273 P CA 0.529 63.719 63.100 0.149 0.000 0.763 273 P CB 0.530 32.310 31.700 0.133 0.000 0.835 274 N N -0.237 118.551 118.700 0.147 0.000 2.463 274 N HA 0.020 4.760 4.740 -0.000 0.000 0.181 274 N C 0.186 175.799 175.510 0.171 0.000 1.078 274 N CA 0.509 53.628 53.050 0.114 0.000 0.902 274 N CB 0.286 38.765 38.487 -0.014 0.000 0.970 274 N HN 0.079 nan 8.380 nan 0.000 0.451 275 V N 1.831 121.848 119.914 0.172 0.000 2.340 275 V HA 0.249 4.369 4.120 -0.000 0.000 0.277 275 V C -0.550 175.655 176.094 0.184 0.000 1.017 275 V CA -0.617 61.793 62.300 0.183 0.000 0.820 275 V CB 1.520 33.414 31.823 0.117 0.000 1.028 275 V HN -0.012 nan 8.190 nan 0.000 0.436 276 Q N 3.000 122.914 119.800 0.191 0.000 2.307 276 Q HA 0.629 4.969 4.340 -0.000 0.000 0.262 276 Q C -0.981 175.091 176.000 0.120 0.000 0.961 276 Q CA -0.581 55.289 55.803 0.111 0.000 0.882 276 Q CB 2.961 31.724 28.738 0.041 0.000 1.264 276 Q HN 0.526 nan 8.270 nan 0.000 0.446 277 V N 3.747 123.739 119.914 0.129 0.000 2.334 277 V HA 0.259 4.379 4.120 -0.000 0.000 0.281 277 V C -0.276 175.896 176.094 0.131 0.000 1.016 277 V CA -0.653 61.734 62.300 0.145 0.000 0.832 277 V CB 1.529 33.402 31.823 0.083 0.000 0.999 277 V HN 0.506 nan 8.190 nan 0.000 0.439 278 V N 6.454 126.385 119.914 0.028 0.000 2.383 278 V HA 0.362 4.482 4.120 -0.000 0.000 0.275 278 V C -0.070 175.921 176.094 -0.171 0.000 1.036 278 V CA -0.572 61.702 62.300 -0.042 0.000 0.889 278 V CB 1.529 33.288 31.823 -0.107 0.000 0.985 278 V HN 0.671 nan 8.190 nan 0.000 0.459 279 L N 7.274 128.349 121.223 -0.248 0.000 2.281 279 L HA 0.632 4.972 4.340 -0.000 0.000 0.285 279 L C -0.248 176.339 176.870 -0.472 0.000 1.074 279 L CA 0.801 55.328 54.840 -0.522 0.000 0.817 279 L CB 0.467 41.901 42.059 -1.042 0.000 1.168 279 L HN 0.676 nan 8.230 nan 0.000 0.434 280 M N 3.715 122.966 119.600 -0.582 0.000 2.618 280 M HA 0.424 4.904 4.480 -0.000 0.000 0.281 280 M C -1.514 174.464 176.300 -0.536 0.000 1.267 280 M CA -0.700 54.338 55.300 -0.437 0.000 0.845 280 M CB 2.432 34.741 32.600 -0.486 0.000 1.732 280 M HN 0.513 nan 8.290 nan 0.000 0.461 281 H N 0.215 119.328 119.070 0.072 0.000 2.658 281 H HA 0.245 4.801 4.556 -0.000 0.000 0.337 281 H C -1.022 174.445 175.328 0.232 0.000 1.009 281 H CA -0.823 55.312 56.048 0.145 0.000 1.231 281 H CB 0.984 30.779 29.762 0.054 0.000 1.508 281 H HN 0.463 nan 8.280 nan 0.000 0.517 282 D N 4.693 125.292 120.400 0.333 0.000 2.896 282 D HA 0.088 4.728 4.640 -0.000 0.000 0.240 282 D C 0.122 176.490 176.300 0.114 0.000 1.193 282 D CA -0.278 53.822 54.000 0.166 0.000 0.983 282 D CB -0.281 40.536 40.800 0.029 0.000 1.074 282 D HN 0.541 nan 8.370 nan 0.000 0.496 283 I N -3.829 116.811 120.570 0.118 0.000 2.740 283 I HA 0.383 4.553 4.170 -0.000 0.000 0.303 283 I C 0.909 177.049 176.117 0.037 0.000 1.044 283 I CA -1.034 60.306 61.300 0.067 0.000 1.064 283 I CB 2.024 40.064 38.000 0.066 0.000 1.249 283 I HN -0.274 nan 8.210 nan 0.000 0.433 284 S N 2.003 117.712 115.700 0.014 0.000 2.380 284 S HA -0.209 4.261 4.470 -0.000 0.000 0.229 284 S C 1.318 175.921 174.600 0.004 0.000 1.043 284 S CA 2.081 60.283 58.200 0.004 0.000 1.038 284 S CB -0.478 62.719 63.200 -0.005 0.000 0.872 284 S HN 0.774 nan 8.310 nan 0.000 0.456 285 E N 0.261 120.463 120.200 0.003 0.000 2.502 285 E HA 0.018 4.368 4.350 -0.000 0.000 0.194 285 E C 0.080 176.681 176.600 0.002 0.000 1.062 285 E CA 0.250 56.649 56.400 -0.001 0.000 0.867 285 E CB 0.193 29.888 29.700 -0.009 0.000 0.888 285 E HN 0.159 nan 8.360 nan 0.000 0.510 286 K N 1.154 121.564 120.400 0.017 0.000 3.006 286 K HA 0.105 4.425 4.320 -0.000 0.000 0.262 286 K C 0.622 177.238 176.600 0.027 0.000 1.289 286 K CA 0.119 56.423 56.287 0.027 0.000 1.245 286 K CB 0.106 32.648 32.500 0.070 0.000 1.614 286 K HN -0.002 nan 8.250 nan 0.000 0.322 287 T N 0.867 115.428 114.554 0.012 0.000 2.788 287 T HA -0.062 4.288 4.350 -0.000 0.000 0.268 287 T C 1.793 176.501 174.700 0.014 0.000 1.044 287 T CA 0.679 62.786 62.100 0.010 0.000 1.139 287 T CB 0.102 68.972 68.868 0.003 0.000 0.867 287 T HN 0.232 nan 8.240 nan 0.000 0.454 288 I N 1.753 122.329 120.570 0.009 0.000 2.493 288 I HA -0.089 4.081 4.170 -0.000 0.000 0.254 288 I C 2.518 178.648 176.117 0.021 0.000 1.160 288 I CA 1.199 62.504 61.300 0.008 0.000 1.445 288 I CB -1.639 36.358 38.000 -0.005 0.000 1.086 288 I HN 0.261 nan 8.210 nan 0.000 0.433 289 T N 1.749 116.324 114.554 0.035 0.000 2.708 289 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 289 T C 1.976 176.728 174.700 0.086 0.000 1.037 289 T CA 1.339 63.480 62.100 0.069 0.000 1.146 289 T CB -0.410 68.523 68.868 0.107 0.000 0.865 289 T HN 0.210 nan 8.240 nan 0.000 0.435 290 L N 1.544 122.805 121.223 0.064 0.000 2.017 290 L HA 0.075 4.415 4.340 -0.000 0.000 0.208 290 L C 2.605 179.496 176.870 0.035 0.000 1.073 290 L CA 2.053 56.919 54.840 0.043 0.000 0.745 290 L CB -1.076 40.992 42.059 0.015 0.000 0.894 290 L HN 0.216 nan 8.230 nan 0.000 0.432 291 A N -1.529 121.307 122.820 0.027 0.000 1.972 291 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 291 A C 2.289 179.890 177.584 0.028 0.000 1.169 291 A CA 1.941 53.991 52.037 0.021 0.000 0.635 291 A CB -0.771 18.238 19.000 0.015 0.000 0.810 291 A HN 0.558 nan 8.150 nan 0.000 0.446 292 S N -0.792 114.929 115.700 0.036 0.000 2.528 292 S HA 0.053 4.523 4.470 -0.000 0.000 0.219 292 S C 1.557 176.192 174.600 0.058 0.000 0.985 292 S CA 0.467 58.690 58.200 0.038 0.000 0.914 292 S CB -0.095 63.122 63.200 0.029 0.000 0.776 292 S HN 0.441 nan 8.310 nan 0.000 0.526 293 L N 2.978 124.245 121.223 0.074 0.000 2.042 293 L HA -0.006 4.334 4.340 -0.000 0.000 0.210 293 L C -1.287 175.638 176.870 0.093 0.000 1.076 293 L CA 1.957 56.861 54.840 0.107 0.000 0.749 293 L CB -1.374 40.762 42.059 0.129 0.000 0.893 293 L HN 0.105 nan 8.230 nan 0.000 0.432 294 P HA -0.151 nan 4.420 nan 0.000 0.217 294 P C 1.386 178.731 177.300 0.075 0.000 1.150 294 P CA 1.235 64.367 63.100 0.052 0.000 0.832 294 P CB -0.050 31.669 31.700 0.031 0.000 0.787 295 Q N -0.972 118.870 119.800 0.071 0.000 2.245 295 Q HA 0.001 4.341 4.340 -0.000 0.000 0.201 295 Q C 2.238 178.302 176.000 0.107 0.000 0.955 295 Q CA 0.961 56.811 55.803 0.079 0.000 0.870 295 Q CB -0.679 28.092 28.738 0.055 0.000 0.945 295 Q HN 0.373 nan 8.270 nan 0.000 0.461 296 I N 0.397 121.030 120.570 0.105 0.000 2.252 296 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 296 I C 2.177 178.475 176.117 0.302 0.000 1.102 296 I CA 0.977 62.354 61.300 0.128 0.000 1.385 296 I CB -0.206 37.871 38.000 0.128 0.000 1.064 296 I HN 0.104 nan 8.210 nan 0.000 0.414 297 I N 0.242 120.991 120.570 0.298 0.000 2.226 297 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 297 I C 2.686 179.032 176.117 0.381 0.000 1.100 297 I CA 1.077 62.617 61.300 0.401 0.000 1.374 297 I CB -0.269 37.813 38.000 0.136 0.000 1.057 297 I HN 0.151 nan 8.210 nan 0.000 0.413 298 R N 0.450 121.083 120.500 0.222 0.000 2.115 298 R HA -0.234 4.106 4.340 -0.000 0.000 0.230 298 R C 2.248 178.651 176.300 0.171 0.000 1.111 298 R CA 1.485 57.689 56.100 0.172 0.000 0.976 298 R CB -0.942 29.423 30.300 0.108 0.000 0.870 298 R HN 0.427 nan 8.270 nan 0.000 0.445 299 Y N -0.493 119.807 120.300 0.000 0.000 2.128 299 Y HA -0.302 4.248 4.550 -0.000 0.000 0.284 299 Y C 1.318 177.100 175.900 -0.197 0.000 1.154 299 Y CA 2.053 60.058 58.100 -0.159 0.000 1.149 299 Y CB -0.395 37.860 38.460 -0.342 0.000 0.976 299 Y HN 0.110 nan 8.280 nan 0.000 0.505 300 Y N 0.429 120.839 120.300 0.183 0.000 2.263 300 Y HA -0.097 4.453 4.550 0.000 0.000 0.292 300 Y C 2.388 178.394 175.900 0.177 0.000 1.130 300 Y CA 1.490 59.588 58.100 -0.003 0.000 1.179 300 Y CB -0.422 37.908 38.460 -0.217 0.000 0.998 300 Y HN 0.044 nan 8.280 nan 0.000 0.532 301 K N -0.055 120.596 120.400 0.419 0.000 2.026 301 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 301 K C 1.495 178.194 176.600 0.165 0.000 1.048 301 K CA 1.626 58.108 56.287 0.324 0.000 0.929 301 K CB -0.228 32.425 32.500 0.256 0.000 0.713 301 K HN 0.206 nan 8.250 nan 0.000 0.439 302 D N 0.442 120.894 120.400 0.087 0.000 2.221 302 D HA -0.120 4.520 4.640 -0.000 0.000 0.204 302 D C 1.284 177.580 176.300 -0.006 0.000 0.982 302 D CA 1.139 55.149 54.000 0.017 0.000 0.857 302 D CB 0.059 40.840 40.800 -0.033 0.000 0.934 302 D HN 0.135 nan 8.370 nan 0.000 0.475 303 R N -0.852 119.651 120.500 0.006 0.000 2.427 303 R HA 0.278 4.618 4.340 -0.000 0.000 0.262 303 R C 1.017 177.365 176.300 0.081 0.000 0.943 303 R CA 0.370 56.488 56.100 0.030 0.000 1.081 303 R CB 0.695 30.980 30.300 -0.024 0.000 1.166 303 R HN 0.052 nan 8.270 nan 0.000 0.534 304 G N 0.613 109.472 108.800 0.100 0.000 2.160 304 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.244 304 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.244 304 G C -0.394 174.495 174.900 -0.019 0.000 1.022 304 G CA -0.117 44.998 45.100 0.026 0.000 0.741 304 G HN 0.255 nan 8.290 nan 0.000 0.508 305 Y N 0.431 120.736 120.300 0.009 0.000 2.301 305 Y HA 0.574 5.124 4.550 -0.000 0.000 0.325 305 Y C 1.282 177.129 175.900 -0.089 0.000 1.203 305 Y CA -0.025 58.030 58.100 -0.076 0.000 1.255 305 Y CB 1.353 39.721 38.460 -0.153 0.000 1.232 305 Y HN 0.065 nan 8.280 nan 0.000 0.501 306 T N 4.170 118.731 114.554 0.012 0.000 2.837 306 T HA 0.375 4.724 4.350 -0.000 0.000 0.285 306 T C -0.849 173.787 174.700 -0.107 0.000 0.984 306 T CA -0.526 61.601 62.100 0.045 0.000 1.049 306 T CB 0.003 68.886 68.868 0.025 0.000 0.947 306 T HN 0.177 nan 8.240 nan 0.000 0.472 307 F N 2.554 122.449 119.950 -0.092 0.000 2.424 307 F HA 0.593 5.120 4.527 -0.000 0.000 0.356 307 F C 0.720 176.393 175.800 -0.213 0.000 1.110 307 F CA -0.656 57.239 58.000 -0.176 0.000 1.161 307 F CB 0.465 39.389 39.000 -0.126 0.000 1.115 307 F HN 0.625 nan 8.300 nan 0.000 0.507 308 A N 2.700 125.370 122.820 -0.250 0.000 2.437 308 A HA 0.949 5.269 4.320 -0.000 0.000 0.292 308 A C -0.825 176.791 177.584 0.053 0.000 1.173 308 A CA -0.622 51.334 52.037 -0.136 0.000 0.785 308 A CB 1.654 20.440 19.000 -0.356 0.000 1.351 308 A HN 0.764 nan 8.150 nan 0.000 0.431 309 V N -2.027 118.116 119.914 0.383 0.000 3.126 309 V HA 0.846 4.966 4.120 -0.000 0.000 0.314 309 V C -0.807 175.566 176.094 0.464 0.000 1.138 309 V CA -0.927 61.640 62.300 0.444 0.000 1.034 309 V CB 1.383 33.403 31.823 0.329 0.000 1.075 309 V HN 0.790 nan 8.190 nan 0.000 0.442 310 L N 2.109 123.519 121.223 0.311 0.000 2.331 310 L HA 0.742 5.082 4.340 -0.000 0.000 0.275 310 L C 0.015 176.957 176.870 0.119 0.000 1.022 310 L CA -0.504 54.453 54.840 0.196 0.000 0.812 310 L CB 1.778 43.934 42.059 0.163 0.000 1.257 310 L HN 0.982 nan 8.230 nan 0.000 0.435 311 K N 0.000 120.459 120.400 0.099 0.000 2.780 311 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 311 K CA 0.000 56.352 56.287 0.108 0.000 0.838 311 K CB 0.000 32.570 32.500 0.116 0.000 1.064 311 K HN 0.000 nan 8.250 nan 0.000 0.543