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 1vch_1_C DATA FIRST_RESID 1 DATA SEQUENCE METYPITVGG VTRHVPLIEP LPGRRIPLVE FLGDPEFTRA AAEALRPLVP DATA SEQUENCE KEAEILFTTE TSPIPLTHVL AEALGLPYVV ARRRRRPYME DPIIQEVQTX DATA SEQUENCE XXXXGEVLWL DRRFAEKLLN QRVVLVSDVV ASGETMRAME KMVLRAGGHV DATA SEQUENCE VARLAVFRQG TPGLAVDTVA ELPVL 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 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 E N 2.256 122.457 120.200 0.003 0.000 2.259 2 E HA 0.588 4.938 4.350 -0.000 0.000 0.281 2 E C -0.761 175.858 176.600 0.033 0.000 1.027 2 E CA -0.099 56.310 56.400 0.015 0.000 0.838 2 E CB 1.404 31.118 29.700 0.023 0.000 1.066 2 E HN 0.721 nan 8.360 nan 0.000 0.401 3 T N 1.008 115.590 114.554 0.046 0.000 2.942 3 T HA 0.408 4.758 4.350 -0.000 0.000 0.289 3 T C -1.079 173.720 174.700 0.164 0.000 1.044 3 T CA -0.723 61.425 62.100 0.082 0.000 1.023 3 T CB 1.030 69.937 68.868 0.064 0.000 1.123 3 T HN 0.426 nan 8.240 nan 0.000 0.512 4 Y N 1.821 122.134 120.300 0.022 0.000 2.425 4 Y HA 0.532 5.082 4.550 -0.000 0.000 0.344 4 Y C -2.674 173.237 175.900 0.018 0.000 0.969 4 Y CA -2.537 55.576 58.100 0.021 0.000 1.052 4 Y CB 2.522 40.967 38.460 -0.026 0.000 1.215 4 Y HN 0.501 nan 8.280 nan 0.000 0.451 5 P HA 0.270 nan 4.420 nan 0.000 0.282 5 P C -0.936 176.204 177.300 -0.265 0.000 1.274 5 P CA 0.183 63.067 63.100 -0.360 0.000 0.770 5 P CB 0.872 32.381 31.700 -0.318 0.000 0.867 6 I N 0.304 120.780 120.570 -0.157 0.000 2.530 6 I HA 0.684 4.854 4.170 -0.000 0.000 0.297 6 I C -0.716 175.458 176.117 0.095 0.000 1.011 6 I CA -0.694 60.619 61.300 0.021 0.000 1.107 6 I CB 2.423 40.434 38.000 0.018 0.000 1.285 6 I HN 0.059 nan 8.210 nan 0.000 0.436 7 T N 4.601 119.293 114.554 0.231 0.000 2.886 7 T HA 0.679 5.029 4.350 -0.000 0.000 0.292 7 T C -0.732 174.164 174.700 0.326 0.000 1.012 7 T CA -0.547 61.705 62.100 0.253 0.000 0.982 7 T CB 2.268 71.204 68.868 0.113 0.000 1.018 7 T HN 0.491 nan 8.240 nan 0.000 0.451 8 V N 1.292 121.404 119.914 0.329 0.000 2.711 8 V HA 0.667 4.787 4.120 -0.000 0.000 0.304 8 V C 0.760 176.917 176.094 0.104 0.000 1.097 8 V CA -0.585 61.806 62.300 0.151 0.000 0.906 8 V CB 1.516 33.358 31.823 0.031 0.000 1.015 8 V HN 1.253 nan 8.190 nan 0.000 0.427 9 G N 3.021 111.843 108.800 0.036 0.000 2.356 9 G HA2 0.095 4.055 3.960 -0.000 0.000 0.296 9 G HA3 0.095 4.055 3.960 -0.000 0.000 0.296 9 G C 1.276 176.209 174.900 0.055 0.000 1.022 9 G CA 1.025 46.139 45.100 0.024 0.000 0.961 9 G HN 2.552 nan 8.290 nan 0.000 0.510 10 G N -3.226 105.613 108.800 0.065 0.000 2.189 10 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.267 10 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.267 10 G C 0.409 175.357 174.900 0.080 0.000 0.975 10 G CA 0.695 45.831 45.100 0.060 0.000 0.644 10 G HN 1.715 nan 8.290 nan 0.000 0.537 11 V N 1.247 121.245 119.914 0.140 0.000 2.398 11 V HA 0.656 4.776 4.120 -0.000 0.000 0.286 11 V C 0.404 176.590 176.094 0.153 0.000 1.026 11 V CA -0.110 62.293 62.300 0.172 0.000 0.868 11 V CB 1.707 33.717 31.823 0.312 0.000 0.982 11 V HN 0.242 nan 8.190 nan 0.000 0.443 12 T N 6.031 120.578 114.554 -0.012 0.000 2.823 12 T HA 0.620 4.970 4.350 -0.000 0.000 0.279 12 T C -0.331 174.153 174.700 -0.361 0.000 0.998 12 T CA -0.684 61.322 62.100 -0.156 0.000 0.994 12 T CB 1.040 69.801 68.868 -0.179 0.000 0.960 12 T HN 0.444 nan 8.240 nan 0.000 0.448 13 R N 1.795 121.981 120.500 -0.523 0.000 2.686 13 R HA 0.337 4.677 4.340 -0.000 0.000 0.283 13 R C -0.893 175.080 176.300 -0.545 0.000 0.978 13 R CA -0.783 54.963 56.100 -0.590 0.000 0.897 13 R CB 1.293 31.060 30.300 -0.889 0.000 1.192 13 R HN 0.675 nan 8.270 nan 0.000 0.457 14 H N 2.194 121.152 119.070 -0.186 0.000 2.741 14 H HA 0.238 4.794 4.556 -0.000 0.000 0.282 14 H C 0.355 175.615 175.328 -0.113 0.000 1.122 14 H CA -0.358 55.612 56.048 -0.130 0.000 1.293 14 H CB 0.978 30.679 29.762 -0.103 0.000 1.415 14 H HN 0.322 nan 8.280 nan 0.000 0.472 15 V N 2.086 121.984 119.914 -0.026 0.000 2.850 15 V HA 0.593 4.713 4.120 -0.000 0.000 0.315 15 V C -2.640 173.458 176.094 0.008 0.000 1.064 15 V CA -2.783 59.494 62.300 -0.039 0.000 0.979 15 V CB 2.006 33.772 31.823 -0.095 0.000 1.039 15 V HN 0.332 nan 8.190 nan 0.000 0.452 16 P HA 0.397 nan 4.420 nan 0.000 0.273 16 P C -0.903 176.387 177.300 -0.015 0.000 1.250 16 P CA -0.265 62.831 63.100 -0.007 0.000 0.793 16 P CB 0.388 32.078 31.700 -0.018 0.000 1.011 17 L N 1.396 122.608 121.223 -0.018 0.000 2.334 17 L HA 0.599 4.939 4.340 -0.000 0.000 0.276 17 L C 0.301 177.147 176.870 -0.040 0.000 1.014 17 L CA -0.822 53.994 54.840 -0.040 0.000 0.815 17 L CB 1.004 43.038 42.059 -0.041 0.000 1.268 17 L HN 0.307 nan 8.230 nan 0.000 0.428 18 I N -1.123 119.417 120.570 -0.051 0.000 2.957 18 I HA 0.563 4.733 4.170 -0.000 0.000 0.310 18 I C -0.701 175.390 176.117 -0.043 0.000 1.063 18 I CA -0.722 60.554 61.300 -0.040 0.000 1.033 18 I CB 2.309 40.287 38.000 -0.037 0.000 1.230 18 I HN 0.585 nan 8.210 nan 0.000 0.447 19 E N 3.069 123.249 120.200 -0.033 0.000 2.546 19 E HA 0.370 4.720 4.350 -0.000 0.000 0.227 19 E C -2.049 174.536 176.600 -0.026 0.000 1.009 19 E CA -1.730 54.651 56.400 -0.032 0.000 0.813 19 E CB 1.053 30.738 29.700 -0.026 0.000 1.269 19 E HN 0.524 nan 8.360 nan 0.000 0.432 20 P HA -0.080 nan 4.420 nan 0.000 0.217 20 P C -0.382 176.908 177.300 -0.017 0.000 1.150 20 P CA 0.976 64.064 63.100 -0.020 0.000 0.832 20 P CB 0.351 32.037 31.700 -0.023 0.000 0.787 21 L N -0.409 120.802 121.223 -0.020 0.000 2.381 21 L HA 0.425 4.765 4.340 -0.000 0.000 0.268 21 L C -2.505 174.354 176.870 -0.019 0.000 0.997 21 L CA -2.873 51.957 54.840 -0.017 0.000 0.818 21 L CB 2.283 44.332 42.059 -0.017 0.000 1.310 21 L HN -0.255 nan 8.230 nan 0.000 0.416 22 P HA -0.048 nan 4.420 nan 0.000 0.260 22 P C 0.785 178.074 177.300 -0.017 0.000 1.172 22 P CA 1.013 64.104 63.100 -0.015 0.000 0.760 22 P CB 0.713 32.406 31.700 -0.011 0.000 0.773 23 G N 2.946 111.734 108.800 -0.020 0.000 2.184 23 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.264 23 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.264 23 G C 0.182 175.065 174.900 -0.029 0.000 0.975 23 G CA -0.229 44.858 45.100 -0.022 0.000 0.642 23 G HN 0.607 nan 8.290 nan 0.000 0.536 24 R N 0.489 120.970 120.500 -0.032 0.000 2.358 24 R HA 0.454 4.794 4.340 -0.000 0.000 0.309 24 R C 0.140 176.408 176.300 -0.053 0.000 1.026 24 R CA -0.480 55.595 56.100 -0.042 0.000 0.909 24 R CB 0.858 31.137 30.300 -0.036 0.000 1.153 24 R HN 0.396 nan 8.270 nan 0.000 0.515 25 R N 2.962 123.420 120.500 -0.070 0.000 2.460 25 R HA 0.600 4.939 4.340 -0.000 0.000 0.303 25 R C 0.356 176.581 176.300 -0.126 0.000 0.968 25 R CA -0.622 55.428 56.100 -0.084 0.000 0.889 25 R CB 1.789 32.042 30.300 -0.078 0.000 1.123 25 R HN 0.534 nan 8.270 nan 0.000 0.455 26 I N -1.043 119.453 120.570 -0.123 0.000 2.785 26 I HA 0.631 4.801 4.170 -0.000 0.000 0.302 26 I C -2.711 173.312 176.117 -0.156 0.000 1.069 26 I CA -3.436 57.768 61.300 -0.160 0.000 1.045 26 I CB 2.458 40.386 38.000 -0.120 0.000 1.236 26 I HN 0.280 nan 8.210 nan 0.000 0.429 27 P HA 0.150 nan 4.420 nan 0.000 0.271 27 P C -0.887 176.329 177.300 -0.140 0.000 1.216 27 P CA -0.193 62.827 63.100 -0.133 0.000 0.776 27 P CB 0.603 32.240 31.700 -0.105 0.000 0.881 28 L N 5.391 126.550 121.223 -0.107 0.000 2.257 28 L HA 0.340 4.680 4.340 -0.000 0.000 0.290 28 L C -0.547 176.240 176.870 -0.138 0.000 1.044 28 L CA -0.481 54.297 54.840 -0.104 0.000 0.810 28 L CB 0.761 42.781 42.059 -0.066 0.000 1.193 28 L HN 0.082 nan 8.230 nan 0.000 0.425 29 V N 5.520 125.330 119.914 -0.174 0.000 2.614 29 V HA 0.453 4.573 4.120 -0.000 0.000 0.291 29 V C -0.398 175.580 176.094 -0.193 0.000 1.049 29 V CA -0.100 62.059 62.300 -0.234 0.000 1.038 29 V CB 1.375 33.050 31.823 -0.248 0.000 0.980 29 V HN 0.985 nan 8.190 nan 0.000 0.481 30 E N 4.947 125.002 120.200 -0.242 0.000 2.432 30 E HA 0.347 4.697 4.350 -0.000 0.000 0.272 30 E C -0.836 175.712 176.600 -0.087 0.000 0.937 30 E CA -0.355 55.970 56.400 -0.125 0.000 0.812 30 E CB 0.790 30.462 29.700 -0.047 0.000 1.377 30 E HN 0.523 nan 8.360 nan 0.000 0.399 31 F N 2.453 122.521 119.950 0.197 0.000 2.473 31 F HA 0.270 4.797 4.527 -0.000 0.000 0.294 31 F C 0.931 176.810 175.800 0.131 0.000 1.103 31 F CA -0.122 57.995 58.000 0.196 0.000 1.442 31 F CB 0.178 39.221 39.000 0.072 0.000 1.097 31 F HN 0.367 nan 8.300 nan 0.000 0.547 32 L N 0.707 122.071 121.223 0.235 0.000 2.601 32 L HA 0.121 4.461 4.340 -0.000 0.000 0.277 32 L C 1.441 178.382 176.870 0.117 0.000 1.219 32 L CA 0.947 55.876 54.840 0.147 0.000 0.915 32 L CB -0.349 41.772 42.059 0.103 0.000 1.160 32 L HN 0.562 nan 8.230 nan 0.000 0.494 33 G N 2.259 111.119 108.800 0.100 0.000 2.176 33 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.253 33 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.253 33 G C 0.054 175.009 174.900 0.092 0.000 0.979 33 G CA 0.109 45.255 45.100 0.077 0.000 0.641 33 G HN 0.689 nan 8.290 nan 0.000 0.530 34 D N 0.052 120.537 120.400 0.142 0.000 2.400 34 D HA 0.474 5.113 4.640 -0.000 0.000 0.272 34 D C -1.022 175.393 176.300 0.192 0.000 1.220 34 D CA -1.713 52.390 54.000 0.172 0.000 0.897 34 D CB 1.329 42.272 40.800 0.238 0.000 1.134 34 D HN 0.074 nan 8.370 nan 0.000 0.507 35 P HA -0.154 nan 4.420 nan 0.000 0.215 35 P C 1.261 178.628 177.300 0.112 0.000 1.157 35 P CA 0.952 64.109 63.100 0.095 0.000 0.874 35 P CB 0.499 32.237 31.700 0.063 0.000 0.790 36 E N -1.580 118.697 120.200 0.129 0.000 2.058 36 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 36 E C 1.846 178.579 176.600 0.222 0.000 0.997 36 E CA 0.993 57.476 56.400 0.138 0.000 0.801 36 E CB -0.510 29.263 29.700 0.123 0.000 0.746 36 E HN 0.065 nan 8.360 nan 0.000 0.450 37 F N 1.466 121.480 119.950 0.107 0.000 2.186 37 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 37 F C 2.316 178.252 175.800 0.226 0.000 1.090 37 F CA 1.716 59.828 58.000 0.186 0.000 1.307 37 F CB -0.673 38.460 39.000 0.221 0.000 1.019 37 F HN -0.016 nan 8.300 nan 0.000 0.489 38 T N 0.192 114.864 114.554 0.196 0.000 2.746 38 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 38 T C 2.156 176.730 174.700 -0.210 0.000 1.039 38 T CA 1.652 63.688 62.100 -0.108 0.000 1.142 38 T CB -0.294 68.569 68.868 -0.008 0.000 0.866 38 T HN 0.208 nan 8.240 nan 0.000 0.444 39 R N 0.745 121.200 120.500 -0.077 0.000 2.092 39 R HA 0.031 4.371 4.340 -0.000 0.000 0.231 39 R C 2.602 178.836 176.300 -0.109 0.000 1.119 39 R CA 1.192 57.241 56.100 -0.086 0.000 0.970 39 R CB -0.403 29.881 30.300 -0.027 0.000 0.864 39 R HN 0.361 nan 8.270 nan 0.000 0.440 40 A N 0.687 123.463 122.820 -0.073 0.000 1.908 40 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 40 A C 2.321 179.800 177.584 -0.175 0.000 1.181 40 A CA 1.788 53.783 52.037 -0.070 0.000 0.627 40 A CB -0.775 18.241 19.000 0.026 0.000 0.818 40 A HN 0.530 nan 8.150 nan 0.000 0.445 41 A N -0.268 122.360 122.820 -0.321 0.000 1.873 41 A HA 0.219 4.539 4.320 -0.000 0.000 0.215 41 A C 2.524 179.879 177.584 -0.382 0.000 1.186 41 A CA 1.967 53.731 52.037 -0.454 0.000 0.616 41 A CB -1.057 17.411 19.000 -0.887 0.000 0.823 41 A HN 1.062 nan 8.150 nan 0.000 0.442 42 A N -0.395 122.214 122.820 -0.353 0.000 1.908 42 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 42 A C 1.937 179.408 177.584 -0.188 0.000 1.181 42 A CA 1.759 53.637 52.037 -0.265 0.000 0.627 42 A CB -0.452 18.416 19.000 -0.220 0.000 0.818 42 A HN 0.448 nan 8.150 nan 0.000 0.445 43 E N -0.206 119.901 120.200 -0.155 0.000 2.150 43 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 43 E C 2.250 178.782 176.600 -0.113 0.000 0.985 43 E CA 1.092 57.425 56.400 -0.112 0.000 0.814 43 E CB -0.452 29.199 29.700 -0.082 0.000 0.752 43 E HN 0.593 nan 8.360 nan 0.000 0.466 44 A N 0.698 123.433 122.820 -0.142 0.000 1.969 44 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 44 A C 2.256 179.758 177.584 -0.138 0.000 1.169 44 A CA 0.724 52.680 52.037 -0.136 0.000 0.635 44 A CB -0.382 18.516 19.000 -0.170 0.000 0.810 44 A HN 0.166 nan 8.150 nan 0.000 0.445 45 L N -1.382 119.745 121.223 -0.160 0.000 2.270 45 L HA -0.049 4.290 4.340 -0.000 0.000 0.210 45 L C 2.658 179.462 176.870 -0.109 0.000 1.104 45 L CA 0.435 55.190 54.840 -0.143 0.000 0.804 45 L CB -0.420 41.537 42.059 -0.170 0.000 0.937 45 L HN 0.346 nan 8.230 nan 0.000 0.450 46 R N 0.529 120.967 120.500 -0.104 0.000 2.113 46 R HA -0.213 4.127 4.340 -0.000 0.000 0.244 46 R C -0.297 175.964 176.300 -0.065 0.000 1.142 46 R CA 1.865 57.916 56.100 -0.082 0.000 0.953 46 R CB -1.782 28.474 30.300 -0.075 0.000 0.860 46 R HN 0.320 nan 8.270 nan 0.000 0.438 47 P HA -0.137 nan 4.420 nan 0.000 0.219 47 P C 0.796 178.068 177.300 -0.046 0.000 1.146 47 P CA 1.242 64.312 63.100 -0.049 0.000 0.808 47 P CB 0.013 31.685 31.700 -0.047 0.000 0.779 48 L N -2.315 118.875 121.223 -0.055 0.000 2.558 48 L HA 0.062 4.402 4.340 -0.000 0.000 0.225 48 L C 0.418 177.260 176.870 -0.046 0.000 1.128 48 L CA -0.097 54.713 54.840 -0.050 0.000 0.868 48 L CB -0.176 41.848 42.059 -0.058 0.000 1.006 48 L HN -0.243 nan 8.230 nan 0.000 0.454 49 V N 1.543 121.427 119.914 -0.049 0.000 2.455 49 V HA 0.177 4.297 4.120 -0.000 0.000 0.273 49 V C -1.836 174.237 176.094 -0.034 0.000 1.045 49 V CA -1.438 60.835 62.300 -0.044 0.000 0.976 49 V CB 0.366 32.159 31.823 -0.050 0.000 0.993 49 V HN 0.045 nan 8.190 nan 0.000 0.475 50 P HA 0.101 nan 4.420 nan 0.000 0.266 50 P C 0.369 177.657 177.300 -0.021 0.000 1.193 50 P CA -0.214 62.874 63.100 -0.021 0.000 0.770 50 P CB 0.578 32.268 31.700 -0.018 0.000 0.836 51 K N 1.412 121.802 120.400 -0.016 0.000 2.283 51 K HA -0.166 4.154 4.320 -0.000 0.000 0.202 51 K C 1.561 178.153 176.600 -0.012 0.000 1.048 51 K CA 1.330 57.608 56.287 -0.014 0.000 0.948 51 K CB -0.274 32.220 32.500 -0.010 0.000 0.742 51 K HN 0.625 nan 8.250 nan 0.000 0.458 52 E N 0.748 120.942 120.200 -0.010 0.000 2.371 52 E HA 0.070 4.420 4.350 -0.000 0.000 0.194 52 E C 0.188 176.776 176.600 -0.020 0.000 1.012 52 E CA 0.087 56.483 56.400 -0.007 0.000 0.860 52 E CB -0.057 29.646 29.700 0.006 0.000 0.811 52 E HN 0.135 nan 8.360 nan 0.000 0.502 53 A N 1.649 124.452 122.820 -0.028 0.000 2.584 53 A HA -0.114 4.206 4.320 -0.000 0.000 0.239 53 A C 0.585 178.149 177.584 -0.033 0.000 1.043 53 A CA 0.481 52.495 52.037 -0.038 0.000 0.756 53 A CB 0.141 19.120 19.000 -0.035 0.000 0.963 53 A HN 0.410 nan 8.150 nan 0.000 0.511 54 E N 1.027 121.203 120.200 -0.040 0.000 2.421 54 E HA 0.371 4.721 4.350 -0.000 0.000 0.209 54 E C -0.060 176.524 176.600 -0.028 0.000 0.871 54 E CA 0.251 56.632 56.400 -0.031 0.000 1.064 54 E CB 0.690 30.370 29.700 -0.032 0.000 1.075 54 E HN 0.713 nan 8.360 nan 0.000 0.513 55 I N 0.961 121.514 120.570 -0.029 0.000 2.787 55 I HA 0.236 4.406 4.170 -0.000 0.000 0.294 55 I C -1.802 174.322 176.117 0.011 0.000 1.365 55 I CA -0.782 60.508 61.300 -0.016 0.000 1.029 55 I CB 1.632 39.607 38.000 -0.041 0.000 1.313 55 I HN -0.127 nan 8.210 nan 0.000 0.431 56 L N 5.972 127.224 121.223 0.049 0.000 2.360 56 L HA 0.548 4.888 4.340 -0.000 0.000 0.271 56 L C -1.203 175.779 176.870 0.188 0.000 1.057 56 L CA -0.696 54.199 54.840 0.091 0.000 0.803 56 L CB 1.526 43.620 42.059 0.058 0.000 1.207 56 L HN 0.438 nan 8.230 nan 0.000 0.445 57 F N 1.252 121.197 119.950 -0.009 0.000 2.562 57 F HA 0.576 5.104 4.527 0.000 0.000 0.319 57 F C -0.392 175.411 175.800 0.005 0.000 1.154 57 F CA -0.622 57.371 58.000 -0.010 0.000 0.931 57 F CB 1.721 40.706 39.000 -0.024 0.000 1.198 57 F HN 0.418 nan 8.300 nan 0.000 0.444 58 T N 2.942 117.691 114.554 0.325 0.000 2.831 58 T HA 0.779 5.129 4.350 -0.000 0.000 0.287 58 T C -1.043 173.703 174.700 0.077 0.000 1.070 58 T CA -0.208 61.920 62.100 0.046 0.000 1.010 58 T CB 1.665 70.573 68.868 0.067 0.000 1.264 58 T HN 0.777 nan 8.240 nan 0.000 0.532 59 T N -0.042 114.528 114.554 0.027 0.000 2.861 59 T HA 0.612 4.962 4.350 -0.000 0.000 0.287 59 T C -0.090 174.673 174.700 0.105 0.000 1.003 59 T CA -0.910 61.238 62.100 0.080 0.000 0.977 59 T CB 1.288 70.167 68.868 0.019 0.000 0.996 59 T HN 0.825 nan 8.240 nan 0.000 0.448 60 E N 1.840 122.122 120.200 0.137 0.000 2.438 60 E HA 0.189 4.538 4.350 -0.000 0.000 0.261 60 E C -0.278 176.380 176.600 0.097 0.000 1.103 60 E CA -0.433 56.041 56.400 0.123 0.000 0.959 60 E CB 0.347 30.125 29.700 0.129 0.000 0.958 60 E HN 0.615 nan 8.360 nan 0.000 0.447 61 T N 0.734 115.342 114.554 0.089 0.000 3.098 61 T HA -0.066 4.284 4.350 -0.000 0.000 0.246 61 T C 1.888 176.648 174.700 0.100 0.000 0.983 61 T CA 0.530 62.687 62.100 0.094 0.000 1.094 61 T CB -0.296 68.619 68.868 0.079 0.000 1.035 61 T HN 0.631 nan 8.240 nan 0.000 0.456 62 S N 2.673 118.435 115.700 0.102 0.000 2.407 62 S HA -0.091 4.379 4.470 -0.000 0.000 0.235 62 S C -0.919 173.781 174.600 0.167 0.000 1.036 62 S CA 1.213 59.493 58.200 0.134 0.000 1.013 62 S CB -1.715 61.565 63.200 0.133 0.000 0.820 62 S HN 0.360 nan 8.310 nan 0.000 0.476 63 P HA 0.283 nan 4.420 nan 0.000 0.245 63 P C 1.082 178.402 177.300 0.032 0.000 1.212 63 P CA 0.215 63.366 63.100 0.086 0.000 0.774 63 P CB -0.143 31.593 31.700 0.061 0.000 0.999 64 I N 1.553 122.163 120.570 0.067 0.000 2.142 64 I HA -0.140 4.030 4.170 -0.000 0.000 0.240 64 I C -0.348 175.762 176.117 -0.010 0.000 1.078 64 I CA 1.791 63.129 61.300 0.063 0.000 1.343 64 I CB -1.881 36.193 38.000 0.124 0.000 1.046 64 I HN 0.060 nan 8.210 nan 0.000 0.405 65 P HA -0.191 nan 4.420 nan 0.000 0.217 65 P C 1.936 179.177 177.300 -0.098 0.000 1.150 65 P CA 1.343 64.421 63.100 -0.037 0.000 0.832 65 P CB -0.097 31.607 31.700 0.007 0.000 0.787 66 L N 0.342 121.472 121.223 -0.154 0.000 1.989 66 L HA -0.141 4.199 4.340 -0.000 0.000 0.211 66 L C 2.191 178.904 176.870 -0.262 0.000 1.071 66 L CA 2.561 57.224 54.840 -0.296 0.000 0.749 66 L CB -1.814 40.009 42.059 -0.394 0.000 0.890 66 L HN -0.079 nan 8.230 nan 0.000 0.431 67 T N -1.929 112.474 114.554 -0.252 0.000 2.821 67 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 67 T C 1.748 176.104 174.700 -0.573 0.000 1.046 67 T CA 1.580 63.472 62.100 -0.347 0.000 1.139 67 T CB -0.519 68.165 68.868 -0.307 0.000 0.871 67 T HN 0.636 nan 8.240 nan 0.000 0.454 68 H N 0.641 119.274 119.070 -0.727 0.000 2.321 68 H HA -0.026 4.530 4.556 -0.000 0.000 0.300 68 H C 2.073 177.204 175.328 -0.328 0.000 1.087 68 H CA 1.435 57.051 56.048 -0.719 0.000 1.319 68 H CB -0.309 29.259 29.762 -0.324 0.000 1.379 68 H HN 0.087 nan 8.280 nan 0.000 0.501 69 V N 0.445 120.319 119.914 -0.067 0.000 2.343 69 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 69 V C 2.492 178.506 176.094 -0.133 0.000 1.051 69 V CA 1.536 63.800 62.300 -0.060 0.000 1.036 69 V CB -0.628 31.155 31.823 -0.066 0.000 0.654 69 V HN 0.404 nan 8.190 nan 0.000 0.451 70 L N 0.950 122.063 121.223 -0.184 0.000 2.056 70 L HA -0.034 4.306 4.340 -0.000 0.000 0.207 70 L C 2.438 179.216 176.870 -0.154 0.000 1.078 70 L CA 2.367 57.107 54.840 -0.168 0.000 0.749 70 L CB -1.074 40.874 42.059 -0.185 0.000 0.901 70 L HN 0.206 nan 8.230 nan 0.000 0.433 71 A N -0.683 122.014 122.820 -0.204 0.000 1.877 71 A HA -0.279 4.041 4.320 -0.000 0.000 0.216 71 A C 2.346 179.861 177.584 -0.116 0.000 1.186 71 A CA 1.850 53.800 52.037 -0.146 0.000 0.620 71 A CB -0.810 18.101 19.000 -0.148 0.000 0.822 71 A HN 0.620 nan 8.150 nan 0.000 0.443 72 E N -0.237 119.866 120.200 -0.162 0.000 2.077 72 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 72 E C 2.078 178.636 176.600 -0.071 0.000 0.989 72 E CA 1.021 57.353 56.400 -0.114 0.000 0.800 72 E CB -0.271 29.356 29.700 -0.122 0.000 0.746 72 E HN 0.532 nan 8.360 nan 0.000 0.452 73 A N 0.646 123.422 122.820 -0.074 0.000 1.972 73 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 73 A C 2.018 179.572 177.584 -0.051 0.000 1.169 73 A CA 1.066 53.069 52.037 -0.057 0.000 0.635 73 A CB -0.365 18.596 19.000 -0.066 0.000 0.810 73 A HN 0.331 nan 8.150 nan 0.000 0.446 74 L N -1.536 119.652 121.223 -0.058 0.000 2.607 74 L HA 0.241 4.581 4.340 -0.000 0.000 0.228 74 L C 1.541 178.390 176.870 -0.036 0.000 1.123 74 L CA 0.422 55.234 54.840 -0.046 0.000 0.890 74 L CB -0.094 41.934 42.059 -0.051 0.000 1.103 74 L HN 0.545 nan 8.230 nan 0.000 0.468 75 G N 1.083 109.861 108.800 -0.037 0.000 2.176 75 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.252 75 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.252 75 G C -0.004 174.882 174.900 -0.022 0.000 1.024 75 G CA 0.095 45.178 45.100 -0.027 0.000 0.755 75 G HN 0.245 nan 8.290 nan 0.000 0.507 76 L N 0.674 121.882 121.223 -0.024 0.000 2.330 76 L HA 0.649 4.989 4.340 -0.000 0.000 0.271 76 L C -1.600 175.277 176.870 0.012 0.000 1.013 76 L CA -2.443 52.391 54.840 -0.012 0.000 0.816 76 L CB 1.995 44.045 42.059 -0.015 0.000 1.287 76 L HN -0.034 nan 8.230 nan 0.000 0.435 77 P HA 0.319 nan 4.420 nan 0.000 0.280 77 P C -1.849 175.493 177.300 0.069 0.000 1.272 77 P CA -0.282 62.827 63.100 0.015 0.000 0.819 77 P CB 1.250 32.929 31.700 -0.036 0.000 1.122 78 Y N -1.222 118.994 120.300 -0.141 0.000 2.597 78 Y HA 0.669 5.219 4.550 -0.000 0.000 0.340 78 Y C -1.210 174.492 175.900 -0.331 0.000 1.097 78 Y CA -1.531 56.468 58.100 -0.169 0.000 1.037 78 Y CB 0.830 39.218 38.460 -0.119 0.000 1.305 78 Y HN 0.360 nan 8.280 nan 0.000 0.463 79 V N -0.245 119.424 119.914 -0.408 0.000 3.001 79 V HA 0.944 5.064 4.120 -0.000 0.000 0.314 79 V C -1.392 174.439 176.094 -0.439 0.000 1.099 79 V CA -1.222 60.485 62.300 -0.988 0.000 0.989 79 V CB 1.502 32.773 31.823 -0.920 0.000 1.040 79 V HN 0.827 nan 8.190 nan 0.000 0.434 80 V N 1.932 121.503 119.914 -0.570 0.000 2.531 80 V HA 0.826 4.946 4.120 -0.000 0.000 0.301 80 V C 0.482 176.772 176.094 0.327 0.000 1.034 80 V CA -0.082 62.281 62.300 0.106 0.000 0.865 80 V CB 1.393 33.328 31.823 0.188 0.000 0.995 80 V HN 1.423 nan 8.190 nan 0.000 0.424 81 A N 5.984 129.084 122.820 0.467 0.000 2.327 81 A HA 0.805 5.125 4.320 -0.000 0.000 0.283 81 A C 0.109 177.884 177.584 0.319 0.000 1.127 81 A CA -0.547 51.756 52.037 0.442 0.000 0.810 81 A CB 0.544 19.827 19.000 0.471 0.000 1.066 81 A HN 0.727 nan 8.150 nan 0.000 0.492 82 R N 1.006 121.700 120.500 0.323 0.000 2.596 82 R HA 0.415 4.755 4.340 -0.000 0.000 0.267 82 R C 0.152 176.619 176.300 0.279 0.000 1.026 82 R CA -0.607 55.641 56.100 0.246 0.000 1.087 82 R CB 0.864 31.268 30.300 0.173 0.000 1.132 82 R HN 0.810 nan 8.270 nan 0.000 0.531 83 R N 0.564 121.177 120.500 0.189 0.000 2.334 83 R HA 0.094 4.433 4.340 -0.000 0.000 0.216 83 R C 0.022 176.431 176.300 0.181 0.000 0.905 83 R CA 0.167 56.389 56.100 0.203 0.000 1.064 83 R CB 0.289 30.665 30.300 0.126 0.000 1.046 83 R HN 0.551 nan 8.270 nan 0.000 0.508 84 R N -0.994 119.515 120.500 0.015 0.000 2.664 84 R HA 0.247 4.587 4.340 -0.000 0.000 0.266 84 R C -1.367 174.472 176.300 -0.768 0.000 1.046 84 R CA -1.026 54.896 56.100 -0.296 0.000 0.885 84 R CB 0.874 31.081 30.300 -0.155 0.000 1.254 84 R HN -0.131 nan 8.270 nan 0.000 0.465 85 R N 2.277 121.955 120.500 -1.370 0.000 2.522 85 R HA 0.093 4.433 4.340 -0.000 0.000 0.284 85 R C -0.476 175.487 176.300 -0.560 0.000 1.032 85 R CA -0.150 55.180 56.100 -1.283 0.000 1.049 85 R CB 0.714 30.147 30.300 -1.446 0.000 0.956 85 R HN 0.655 nan 8.270 nan 0.000 0.422 86 R N 5.277 125.563 120.500 -0.357 0.000 2.404 86 R HA 0.303 4.643 4.340 -0.000 0.000 0.291 86 R C -2.289 173.888 176.300 -0.206 0.000 1.025 86 R CA -1.846 54.135 56.100 -0.199 0.000 0.991 86 R CB 0.965 31.209 30.300 -0.093 0.000 1.053 86 R HN 0.468 nan 8.270 nan 0.000 0.479 87 P HA -0.034 nan 4.420 nan 0.000 0.266 87 P C -1.122 176.008 177.300 -0.284 0.000 1.195 87 P CA 0.490 63.346 63.100 -0.407 0.000 0.768 87 P CB 0.092 31.517 31.700 -0.458 0.000 0.838 88 Y N -2.029 118.236 120.300 -0.059 0.000 4.668 88 Y HA -0.247 4.303 4.550 0.000 0.000 0.234 88 Y C 0.839 176.711 175.900 -0.047 0.000 1.056 88 Y CA 0.079 58.151 58.100 -0.046 0.000 2.025 88 Y CB -2.711 35.723 38.460 -0.043 0.000 1.613 88 Y HN 0.383 nan 8.280 nan 0.000 0.653 89 M N 1.864 121.472 119.600 0.014 0.000 2.260 89 M HA 0.011 4.491 4.480 -0.000 0.000 0.348 89 M C 0.589 176.913 176.300 0.040 0.000 1.342 89 M CA 0.818 56.126 55.300 0.013 0.000 1.040 89 M CB 0.385 32.975 32.600 -0.018 0.000 1.810 89 M HN 0.135 nan 8.290 nan 0.000 0.453 90 E N 3.522 123.736 120.200 0.023 0.000 2.299 90 E HA -0.047 4.303 4.350 -0.000 0.000 0.272 90 E C -0.426 176.203 176.600 0.048 0.000 1.043 90 E CA -0.001 56.413 56.400 0.023 0.000 0.895 90 E CB 0.393 30.084 29.700 -0.016 0.000 1.011 90 E HN 0.618 nan 8.360 nan 0.000 0.432 91 D N 4.796 125.229 120.400 0.056 0.000 5.309 91 D HA -0.138 4.502 4.640 -0.000 0.000 0.182 91 D C -2.094 174.248 176.300 0.071 0.000 1.247 91 D CA -0.044 53.994 54.000 0.064 0.000 0.736 91 D CB 0.008 40.832 40.800 0.039 0.000 1.212 91 D HN 0.117 nan 8.370 nan 0.000 0.637 92 P HA 0.132 nan 4.420 nan 0.000 0.274 92 P C 0.202 177.542 177.300 0.066 0.000 1.237 92 P CA -0.476 62.707 63.100 0.138 0.000 0.793 92 P CB 0.784 32.664 31.700 0.300 0.000 0.977 93 I N 2.509 123.108 120.570 0.049 0.000 2.371 93 I HA 0.236 4.406 4.170 -0.000 0.000 0.290 93 I C 0.625 176.684 176.117 -0.097 0.000 1.028 93 I CA -0.438 60.854 61.300 -0.012 0.000 1.345 93 I CB 0.250 38.261 38.000 0.019 0.000 1.407 93 I HN 0.118 nan 8.210 nan 0.000 0.501 94 I N 6.344 126.778 120.570 -0.226 0.000 2.377 94 I HA 0.389 4.559 4.170 -0.000 0.000 0.293 94 I C -0.394 175.555 176.117 -0.280 0.000 0.987 94 I CA -0.646 60.378 61.300 -0.460 0.000 1.185 94 I CB 1.693 39.255 38.000 -0.731 0.000 1.341 94 I HN 0.475 nan 8.210 nan 0.000 0.455 95 Q N 5.958 125.608 119.800 -0.251 0.000 2.275 95 Q HA 0.240 4.579 4.340 -0.000 0.000 0.258 95 Q C -1.206 174.732 176.000 -0.104 0.000 0.960 95 Q CA -0.657 55.068 55.803 -0.129 0.000 0.801 95 Q CB 1.609 30.318 28.738 -0.048 0.000 1.302 95 Q HN 0.662 nan 8.270 nan 0.000 0.433 96 E N 2.172 122.321 120.200 -0.085 0.000 2.354 96 E HA 0.468 4.818 4.350 -0.000 0.000 0.269 96 E C -0.641 175.945 176.600 -0.023 0.000 1.036 96 E CA -0.726 55.646 56.400 -0.048 0.000 0.876 96 E CB 1.231 30.907 29.700 -0.040 0.000 1.009 96 E HN 0.283 nan 8.360 nan 0.000 0.416 97 V N 2.062 121.972 119.914 -0.007 0.000 2.716 97 V HA 0.070 4.190 4.120 -0.000 0.000 0.304 97 V C 0.214 176.308 176.094 -0.001 0.000 1.053 97 V CA -0.838 61.460 62.300 -0.003 0.000 0.984 97 V CB 1.422 33.248 31.823 0.005 0.000 1.021 97 V HN 0.768 nan 8.190 nan 0.000 0.467 98 Q N 1.801 121.600 119.800 -0.002 0.000 2.311 98 Q HA 0.183 4.522 4.340 -0.000 0.000 0.272 98 Q C 0.233 176.235 176.000 0.003 0.000 1.012 98 Q CA 0.594 56.397 55.803 -0.000 0.000 0.891 98 Q CB 0.934 29.671 28.738 -0.001 0.000 1.201 98 Q HN 0.960 nan 8.270 nan 0.000 0.391 106 E N -0.626 119.600 120.200 0.043 0.000 2.653 106 E HA 0.214 4.564 4.350 -0.000 0.000 0.264 106 E C -0.161 176.477 176.600 0.063 0.000 0.949 106 E CA 0.572 57.009 56.400 0.061 0.000 0.953 106 E CB 1.313 31.044 29.700 0.052 0.000 0.925 106 E HN 0.326 nan 8.360 nan 0.000 0.475 107 V N 4.974 124.953 119.914 0.109 0.000 2.588 107 V HA 0.334 4.454 4.120 -0.000 0.000 0.304 107 V C 0.211 176.393 176.094 0.146 0.000 1.042 107 V CA -0.723 61.624 62.300 0.078 0.000 0.877 107 V CB 1.597 33.477 31.823 0.095 0.000 0.996 107 V HN 0.428 nan 8.190 nan 0.000 0.425 108 L N 3.381 124.625 121.223 0.035 0.000 2.325 108 L HA 0.568 4.908 4.340 -0.000 0.000 0.279 108 L C -1.203 175.684 176.870 0.028 0.000 1.054 108 L CA -0.260 54.660 54.840 0.133 0.000 0.804 108 L CB 1.546 43.665 42.059 0.100 0.000 1.200 108 L HN 0.594 nan 8.230 nan 0.000 0.436 109 W N 3.919 125.283 121.300 0.108 0.000 2.683 109 W HA 0.533 5.193 4.660 -0.000 0.000 0.329 109 W C -1.022 175.583 176.519 0.144 0.000 1.037 109 W CA -0.430 56.976 57.345 0.102 0.000 1.232 109 W CB 1.551 31.056 29.460 0.074 0.000 1.390 109 W HN 0.091 nan 8.180 nan 0.000 0.465 110 L N 4.656 126.065 121.223 0.311 0.000 2.316 110 L HA 0.372 4.712 4.340 -0.000 0.000 0.280 110 L C 0.152 177.145 176.870 0.205 0.000 1.006 110 L CA -0.406 54.595 54.840 0.269 0.000 0.836 110 L CB 0.501 42.668 42.059 0.180 0.000 1.221 110 L HN 0.372 nan 8.230 nan 0.000 0.418 111 D N 2.393 122.901 120.400 0.180 0.000 2.478 111 D HA -0.116 4.524 4.640 -0.000 0.000 0.234 111 D C 1.064 177.368 176.300 0.007 0.000 1.154 111 D CA -0.063 53.952 54.000 0.026 0.000 0.874 111 D CB 1.254 41.930 40.800 -0.207 0.000 1.198 111 D HN 0.616 nan 8.370 nan 0.000 0.455 112 R N 3.370 123.864 120.500 -0.009 0.000 2.091 112 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 112 R C 2.092 178.376 176.300 -0.027 0.000 1.136 112 R CA 1.621 57.718 56.100 -0.006 0.000 0.959 112 R CB -0.188 30.109 30.300 -0.005 0.000 0.856 112 R HN 0.477 nan 8.270 nan 0.000 0.437 113 R N -0.772 119.671 120.500 -0.096 0.000 2.127 113 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 113 R C 2.030 178.334 176.300 0.006 0.000 1.134 113 R CA 1.299 57.340 56.100 -0.097 0.000 0.975 113 R CB -0.417 29.766 30.300 -0.195 0.000 0.865 113 R HN 0.251 nan 8.270 nan 0.000 0.447 114 F N 0.591 120.498 119.950 -0.071 0.000 2.149 114 F HA 0.096 4.622 4.527 -0.000 0.000 0.294 114 F C 2.608 178.321 175.800 -0.146 0.000 1.095 114 F CA 0.324 58.251 58.000 -0.122 0.000 1.276 114 F CB -1.203 37.713 39.000 -0.140 0.000 1.023 114 F HN -0.014 nan 8.300 nan 0.000 0.480 115 A N 0.158 123.027 122.820 0.083 0.000 1.948 115 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 115 A C 2.097 179.674 177.584 -0.011 0.000 1.177 115 A CA 1.889 53.921 52.037 -0.009 0.000 0.636 115 A CB -0.847 18.156 19.000 0.006 0.000 0.815 115 A HN 0.480 nan 8.150 nan 0.000 0.449 116 E N -0.202 120.004 120.200 0.009 0.000 2.153 116 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 116 E C 1.482 178.080 176.600 -0.004 0.000 0.988 116 E CA 0.955 57.356 56.400 0.002 0.000 0.811 116 E CB -0.107 29.595 29.700 0.004 0.000 0.746 116 E HN 0.386 nan 8.360 nan 0.000 0.466 117 K N 0.522 120.922 120.400 -0.000 0.000 2.442 117 K HA -0.041 4.279 4.320 -0.000 0.000 0.198 117 K C 1.759 178.331 176.600 -0.048 0.000 1.042 117 K CA 0.593 56.869 56.287 -0.019 0.000 0.958 117 K CB 0.106 32.596 32.500 -0.017 0.000 0.766 117 K HN 0.268 nan 8.250 nan 0.000 0.474 118 L N 0.334 121.521 121.223 -0.059 0.000 2.554 118 L HA 0.101 4.441 4.340 -0.000 0.000 0.225 118 L C 0.650 177.506 176.870 -0.024 0.000 1.104 118 L CA -0.457 54.344 54.840 -0.065 0.000 0.866 118 L CB -0.099 41.898 42.059 -0.104 0.000 1.047 118 L HN 0.013 nan 8.230 nan 0.000 0.468 119 L N 2.350 123.567 121.223 -0.011 0.000 2.584 119 L HA 0.004 4.344 4.340 -0.000 0.000 0.272 119 L C 0.664 177.545 176.870 0.018 0.000 1.195 119 L CA 0.632 55.476 54.840 0.007 0.000 0.920 119 L CB -0.449 41.613 42.059 0.005 0.000 1.173 119 L HN 0.284 nan 8.230 nan 0.000 0.489 120 N N 1.917 120.642 118.700 0.041 0.000 2.753 120 N HA -0.193 4.547 4.740 -0.000 0.000 0.251 120 N C -0.527 175.019 175.510 0.061 0.000 1.097 120 N CA 0.874 53.961 53.050 0.061 0.000 0.786 120 N CB -0.773 37.737 38.487 0.038 0.000 1.137 120 N HN 0.677 nan 8.380 nan 0.000 0.566 121 Q N 0.348 120.167 119.800 0.031 0.000 2.226 121 Q HA 0.374 4.714 4.340 -0.000 0.000 0.256 121 Q C 0.463 176.398 176.000 -0.107 0.000 0.962 121 Q CA -0.363 55.430 55.803 -0.017 0.000 0.887 121 Q CB 1.400 30.117 28.738 -0.035 0.000 1.282 121 Q HN 0.169 nan 8.270 nan 0.000 0.449 122 R N 0.742 121.147 120.500 -0.158 0.000 2.205 122 R HA 0.372 4.712 4.340 -0.000 0.000 0.342 122 R C -0.410 175.769 176.300 -0.202 0.000 1.058 122 R CA -0.298 55.597 56.100 -0.342 0.000 0.904 122 R CB 0.429 30.605 30.300 -0.207 0.000 1.089 122 R HN 0.224 nan 8.270 nan 0.000 0.471 123 V N 3.872 123.666 119.914 -0.200 0.000 2.539 123 V HA 0.296 4.416 4.120 -0.000 0.000 0.292 123 V C 0.214 176.288 176.094 -0.034 0.000 1.045 123 V CA -0.788 61.472 62.300 -0.065 0.000 0.945 123 V CB 1.951 33.781 31.823 0.012 0.000 0.993 123 V HN 0.386 nan 8.190 nan 0.000 0.464 124 V N 5.688 125.605 119.914 0.005 0.000 2.384 124 V HA 0.416 4.536 4.120 -0.000 0.000 0.287 124 V C -0.080 176.031 176.094 0.027 0.000 1.020 124 V CA -0.496 61.804 62.300 -0.000 0.000 0.850 124 V CB 1.567 33.379 31.823 -0.018 0.000 0.987 124 V HN 0.624 nan 8.190 nan 0.000 0.436 125 L N 5.526 126.747 121.223 -0.003 0.000 2.349 125 L HA 0.630 4.970 4.340 -0.000 0.000 0.275 125 L C -0.494 176.342 176.870 -0.057 0.000 1.115 125 L CA -0.369 54.442 54.840 -0.047 0.000 0.820 125 L CB 1.411 43.415 42.059 -0.092 0.000 1.135 125 L HN 0.348 nan 8.230 nan 0.000 0.445 126 V N 1.927 121.799 119.914 -0.069 0.000 2.760 126 V HA 0.632 4.752 4.120 -0.000 0.000 0.309 126 V C -0.383 175.670 176.094 -0.067 0.000 1.077 126 V CA -0.415 61.844 62.300 -0.068 0.000 0.910 126 V CB 2.091 33.871 31.823 -0.071 0.000 1.008 126 V HN 0.842 nan 8.190 nan 0.000 0.424 127 S N 0.837 116.506 115.700 -0.052 0.000 2.596 127 S HA 0.438 4.908 4.470 -0.000 0.000 0.270 127 S C 0.041 174.655 174.600 0.024 0.000 1.155 127 S CA -0.040 58.152 58.200 -0.012 0.000 0.827 127 S CB 2.001 65.198 63.200 -0.006 0.000 1.130 127 S HN 0.917 nan 8.310 nan 0.000 0.467 128 D N 0.997 121.465 120.400 0.113 0.000 2.137 128 D HA 0.101 4.741 4.640 -0.000 0.000 0.202 128 D C 0.641 177.119 176.300 0.297 0.000 0.970 128 D CA 1.050 55.214 54.000 0.273 0.000 0.837 128 D CB -0.218 40.867 40.800 0.476 0.000 0.981 128 D HN 0.258 nan 8.370 nan 0.000 0.475 129 V N -0.255 119.783 119.914 0.206 0.000 3.007 129 V HA 0.530 4.650 4.120 -0.000 0.000 0.311 129 V C -1.050 175.105 176.094 0.102 0.000 1.120 129 V CA -1.158 61.258 62.300 0.193 0.000 0.980 129 V CB 2.964 34.891 31.823 0.174 0.000 1.033 129 V HN 0.039 nan 8.190 nan 0.000 0.429 130 V N 2.013 121.979 119.914 0.088 0.000 2.623 130 V HA 0.889 5.009 4.120 -0.000 0.000 0.304 130 V C 0.137 176.257 176.094 0.043 0.000 1.054 130 V CA 0.617 62.945 62.300 0.047 0.000 0.882 130 V CB 1.476 33.316 31.823 0.028 0.000 1.002 130 V HN 1.157 nan 8.190 nan 0.000 0.424 131 A N 4.421 127.257 122.820 0.027 0.000 2.213 131 A HA 0.302 4.622 4.320 -0.000 0.000 0.220 131 A C 2.042 179.633 177.584 0.012 0.000 2.232 131 A CA 0.998 53.047 52.037 0.019 0.000 1.017 131 A CB -0.567 18.441 19.000 0.013 0.000 1.372 131 A HN 1.430 nan 8.150 nan 0.000 0.614 132 S N -1.367 114.337 115.700 0.007 0.000 2.345 132 S HA 0.342 4.812 4.470 -0.000 0.000 0.219 132 S C 1.580 176.181 174.600 0.002 0.000 1.031 132 S CA 1.829 60.031 58.200 0.004 0.000 0.984 132 S CB -0.364 62.837 63.200 0.002 0.000 0.874 132 S HN 2.261 nan 8.310 nan 0.000 0.451 133 G N 0.488 109.288 108.800 -0.001 0.000 2.192 133 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.193 133 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.193 133 G C 0.650 175.542 174.900 -0.013 0.000 0.999 133 G CA 0.334 45.429 45.100 -0.007 0.000 0.659 133 G HN 0.365 nan 8.290 nan 0.000 0.503 134 E N 0.725 120.920 120.200 -0.009 0.000 2.110 134 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 134 E C 2.455 179.044 176.600 -0.019 0.000 0.988 134 E CA 1.674 58.067 56.400 -0.011 0.000 0.804 134 E CB -0.533 29.164 29.700 -0.005 0.000 0.745 134 E HN 0.513 nan 8.360 nan 0.000 0.458 135 T N 1.443 115.984 114.554 -0.022 0.000 2.746 135 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 135 T C 2.008 176.667 174.700 -0.069 0.000 1.039 135 T CA 1.261 63.340 62.100 -0.036 0.000 1.142 135 T CB -0.130 68.721 68.868 -0.030 0.000 0.866 135 T HN 0.140 nan 8.240 nan 0.000 0.444 136 M N 0.475 120.034 119.600 -0.068 0.000 2.175 136 M HA -0.037 4.443 4.480 -0.000 0.000 0.264 136 M C 2.548 178.808 176.300 -0.067 0.000 1.063 136 M CA 1.437 56.682 55.300 -0.092 0.000 1.119 136 M CB -0.454 32.105 32.600 -0.068 0.000 1.377 136 M HN 0.130 nan 8.290 nan 0.000 0.415 137 R N 0.278 120.755 120.500 -0.038 0.000 2.091 137 R HA -0.116 4.224 4.340 -0.000 0.000 0.238 137 R C 2.372 178.661 176.300 -0.019 0.000 1.136 137 R CA 1.560 57.647 56.100 -0.021 0.000 0.959 137 R CB -0.509 29.784 30.300 -0.012 0.000 0.856 137 R HN 0.382 nan 8.270 nan 0.000 0.437 138 A N 1.010 123.814 122.820 -0.027 0.000 1.877 138 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 138 A C 2.188 179.766 177.584 -0.011 0.000 1.186 138 A CA 1.387 53.414 52.037 -0.018 0.000 0.620 138 A CB -0.415 18.573 19.000 -0.021 0.000 0.822 138 A HN 0.182 nan 8.150 nan 0.000 0.443 139 M N -1.123 118.433 119.600 -0.073 0.000 2.080 139 M HA -0.200 4.280 4.480 -0.000 0.000 0.260 139 M C 2.203 178.529 176.300 0.043 0.000 1.068 139 M CA 2.118 57.341 55.300 -0.129 0.000 1.109 139 M CB -0.446 31.864 32.600 -0.484 0.000 1.342 139 M HN 0.628 nan 8.290 nan 0.000 0.405 140 E N 0.733 120.939 120.200 0.009 0.000 2.153 140 E HA -0.200 4.149 4.350 -0.000 0.000 0.194 140 E C 1.801 178.447 176.600 0.076 0.000 0.988 140 E CA 1.234 57.669 56.400 0.058 0.000 0.811 140 E CB 0.139 29.855 29.700 0.027 0.000 0.746 140 E HN 0.415 nan 8.360 nan 0.000 0.466 141 K N -0.241 120.192 120.400 0.055 0.000 2.097 141 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 141 K C 2.165 178.808 176.600 0.071 0.000 1.050 141 K CA 1.602 57.919 56.287 0.049 0.000 0.938 141 K CB -0.067 32.448 32.500 0.025 0.000 0.718 141 K HN 0.255 nan 8.250 nan 0.000 0.442 142 M N 0.297 119.965 119.600 0.114 0.000 2.175 142 M HA -0.138 4.342 4.480 -0.000 0.000 0.264 142 M C 2.174 178.556 176.300 0.137 0.000 1.063 142 M CA 1.119 56.503 55.300 0.141 0.000 1.119 142 M CB -0.217 32.531 32.600 0.247 0.000 1.377 142 M HN -0.080 nan 8.290 nan 0.000 0.415 143 V N 1.059 121.086 119.914 0.188 0.000 2.261 143 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 143 V C 2.328 178.472 176.094 0.084 0.000 1.047 143 V CA 1.736 64.117 62.300 0.136 0.000 1.015 143 V CB -0.643 31.283 31.823 0.173 0.000 0.642 143 V HN 0.456 nan 8.190 nan 0.000 0.446 144 L N -0.602 120.672 121.223 0.085 0.000 2.127 144 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 144 L C 2.718 179.616 176.870 0.047 0.000 1.089 144 L CA 1.634 56.514 54.840 0.067 0.000 0.757 144 L CB -0.553 41.540 42.059 0.057 0.000 0.899 144 L HN 0.255 nan 8.230 nan 0.000 0.434 145 R N -0.280 120.246 120.500 0.042 0.000 2.148 145 R HA -0.007 4.333 4.340 -0.000 0.000 0.223 145 R C 2.145 178.459 176.300 0.022 0.000 1.088 145 R CA 0.971 57.087 56.100 0.027 0.000 0.985 145 R CB -0.252 30.061 30.300 0.022 0.000 0.880 145 R HN 0.288 nan 8.270 nan 0.000 0.451 146 A N 0.110 122.945 122.820 0.024 0.000 2.238 146 A HA 0.215 4.535 4.320 -0.000 0.000 0.208 146 A C 1.297 178.890 177.584 0.014 0.000 1.177 146 A CA 0.757 52.800 52.037 0.010 0.000 0.804 146 A CB -0.045 18.948 19.000 -0.012 0.000 0.823 146 A HN 0.426 nan 8.150 nan 0.000 0.482 147 G N -2.346 106.471 108.800 0.028 0.000 2.131 147 G HA2 0.062 4.022 3.960 -0.000 0.000 0.223 147 G HA3 0.062 4.022 3.960 -0.000 0.000 0.223 147 G C 0.556 175.490 174.900 0.056 0.000 0.990 147 G CA 0.258 45.379 45.100 0.035 0.000 0.671 147 G HN 1.396 nan 8.290 nan 0.000 0.521 148 G N -0.902 107.938 108.800 0.067 0.000 3.108 148 G HA2 0.923 4.883 3.960 -0.000 0.000 0.268 148 G HA3 0.923 4.883 3.960 -0.000 0.000 0.268 148 G C -0.764 174.236 174.900 0.167 0.000 1.361 148 G CA -0.152 45.004 45.100 0.095 0.000 1.047 148 G HN 1.576 nan 8.290 nan 0.000 0.540 149 H N -3.010 116.075 119.070 0.026 0.000 2.974 149 H HA 0.601 5.157 4.556 -0.000 0.000 0.366 149 H C -1.302 174.047 175.328 0.035 0.000 1.155 149 H CA -1.069 54.996 56.048 0.029 0.000 1.186 149 H CB 1.505 31.278 29.762 0.018 0.000 1.799 149 H HN 0.357 nan 8.280 nan 0.000 0.541 150 V N 3.814 123.745 119.914 0.029 0.000 2.508 150 V HA 0.047 4.167 4.120 -0.000 0.000 0.281 150 V C 1.330 177.416 176.094 -0.014 0.000 1.041 150 V CA 0.271 62.561 62.300 -0.016 0.000 1.016 150 V CB 0.976 32.817 31.823 0.031 0.000 0.984 150 V HN 0.861 nan 8.190 nan 0.000 0.478 151 V N 1.671 121.544 119.914 -0.069 0.000 3.643 151 V HA 0.808 4.928 4.120 -0.000 0.000 0.280 151 V C 0.500 176.588 176.094 -0.011 0.000 1.351 151 V CA 0.603 62.887 62.300 -0.026 0.000 1.073 151 V CB -0.083 31.703 31.823 -0.062 0.000 0.863 151 V HN 1.041 nan 8.190 nan 0.000 0.436 152 A N 0.481 123.291 122.820 -0.017 0.000 2.590 152 A HA 0.803 5.123 4.320 -0.000 0.000 0.294 152 A C -1.000 176.572 177.584 -0.021 0.000 1.046 152 A CA -0.919 51.108 52.037 -0.017 0.000 0.684 152 A CB 1.190 20.176 19.000 -0.023 0.000 1.279 152 A HN 0.328 nan 8.150 nan 0.000 0.415 153 R N 0.941 121.427 120.500 -0.023 0.000 2.483 153 R HA 0.670 5.010 4.340 -0.000 0.000 0.303 153 R C -1.465 174.814 176.300 -0.036 0.000 0.987 153 R CA -0.450 55.632 56.100 -0.031 0.000 0.881 153 R CB 1.632 31.916 30.300 -0.027 0.000 1.177 153 R HN 0.592 nan 8.270 nan 0.000 0.451 154 L N 1.714 122.909 121.223 -0.046 0.000 2.381 154 L HA 0.912 5.251 4.340 -0.000 0.000 0.268 154 L C -0.433 176.403 176.870 -0.057 0.000 0.997 154 L CA -1.064 53.743 54.840 -0.055 0.000 0.818 154 L CB 2.174 44.191 42.059 -0.069 0.000 1.310 154 L HN 0.686 nan 8.230 nan 0.000 0.416 155 A N 1.711 124.498 122.820 -0.055 0.000 2.486 155 A HA 0.642 4.962 4.320 -0.000 0.000 0.300 155 A C 0.329 177.864 177.584 -0.081 0.000 1.048 155 A CA -0.487 51.527 52.037 -0.038 0.000 0.696 155 A CB 1.729 20.735 19.000 0.009 0.000 1.278 155 A HN 0.423 nan 8.150 nan 0.000 0.405 156 V N 0.641 120.487 119.914 -0.113 0.000 2.270 156 V HA -0.045 4.075 4.120 -0.000 0.000 0.245 156 V C 0.488 176.339 176.094 -0.404 0.000 1.043 156 V CA 1.672 63.781 62.300 -0.318 0.000 1.014 156 V CB -0.759 30.833 31.823 -0.386 0.000 0.645 156 V HN 0.651 nan 8.190 nan 0.000 0.447 157 F N -0.533 119.456 119.950 0.065 0.000 2.480 157 F HA 0.628 5.155 4.527 -0.000 0.000 0.329 157 F C 0.338 176.158 175.800 0.033 0.000 1.091 157 F CA -0.852 57.181 58.000 0.055 0.000 0.972 157 F CB 1.169 40.211 39.000 0.070 0.000 1.150 157 F HN -0.138 nan 8.300 nan 0.000 0.467 158 R N 2.437 123.075 120.500 0.230 0.000 2.387 158 R HA 0.353 4.693 4.340 -0.000 0.000 0.314 158 R C -1.096 175.272 176.300 0.114 0.000 0.958 158 R CA -0.593 55.582 56.100 0.126 0.000 0.846 158 R CB 1.264 31.612 30.300 0.079 0.000 1.147 158 R HN 0.818 nan 8.270 nan 0.000 0.447 159 Q N 4.163 124.008 119.800 0.073 0.000 2.368 159 Q HA 0.400 4.740 4.340 -0.000 0.000 0.263 159 Q C -0.070 175.943 176.000 0.023 0.000 1.009 159 Q CA 0.229 56.055 55.803 0.038 0.000 0.818 159 Q CB 1.489 30.239 28.738 0.021 0.000 1.239 159 Q HN 0.959 nan 8.270 nan 0.000 0.464 160 G N 2.279 111.089 108.800 0.017 0.000 2.528 160 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.262 160 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.262 160 G C -0.066 174.843 174.900 0.015 0.000 1.200 160 G CA -0.162 44.944 45.100 0.010 0.000 0.951 160 G HN 0.978 nan 8.290 nan 0.000 0.566 161 T N 1.707 116.267 114.554 0.011 0.000 2.821 161 T HA 0.754 5.104 4.350 -0.000 0.000 0.307 161 T C -1.891 172.815 174.700 0.009 0.000 1.034 161 T CA -0.788 61.318 62.100 0.011 0.000 0.953 161 T CB 0.914 nan 68.868 nan 0.000 0.968 161 T HN 0.554 nan 8.240 nan 0.000 0.462 162 P HA 0.285 nan 4.420 nan 0.000 0.266 162 P C 1.071 178.374 177.300 0.005 0.000 1.195 162 P CA -0.092 63.013 63.100 0.009 0.000 0.768 162 P CB 0.827 32.532 31.700 0.009 0.000 0.838 163 G N 1.566 110.368 108.800 0.003 0.000 3.440 163 G HA2 0.370 4.330 3.960 -0.000 0.000 0.263 163 G HA3 0.370 4.330 3.960 -0.000 0.000 0.263 163 G C -0.466 174.435 174.900 0.001 0.000 1.236 163 G CA 0.269 45.370 45.100 0.002 0.000 0.927 163 G HN 0.420 nan 8.290 nan 0.000 0.530 164 L N -0.682 120.542 121.223 0.001 0.000 2.612 164 L HA 0.715 5.055 4.340 -0.000 0.000 0.256 164 L C -0.417 176.453 176.870 -0.001 0.000 0.949 164 L CA -0.955 53.885 54.840 -0.000 0.000 0.867 164 L CB 1.562 43.619 42.059 -0.003 0.000 1.417 164 L HN 0.028 nan 8.230 nan 0.000 0.414 165 A N 3.356 126.176 122.820 -0.000 0.000 2.505 165 A HA 0.568 4.888 4.320 -0.000 0.000 0.271 165 A C -0.752 176.829 177.584 -0.005 0.000 1.112 165 A CA 0.179 52.215 52.037 -0.001 0.000 0.781 165 A CB -0.512 18.488 19.000 0.000 0.000 1.059 165 A HN 0.717 nan 8.150 nan 0.000 0.508 166 V N 4.487 124.397 119.914 -0.006 0.000 2.711 166 V HA 0.218 4.338 4.120 -0.000 0.000 0.304 166 V C -0.995 175.091 176.094 -0.012 0.000 1.097 166 V CA -1.075 61.219 62.300 -0.011 0.000 0.906 166 V CB 2.112 33.930 31.823 -0.009 0.000 1.015 166 V HN 0.885 nan 8.190 nan 0.000 0.427 167 D N 3.533 123.920 120.400 -0.021 0.000 2.351 167 D HA 0.494 5.134 4.640 -0.000 0.000 0.251 167 D C 0.359 176.638 176.300 -0.035 0.000 1.137 167 D CA 0.249 54.233 54.000 -0.026 0.000 0.879 167 D CB 1.912 42.692 40.800 -0.032 0.000 1.181 167 D HN 0.753 nan 8.370 nan 0.000 0.448 168 T N -2.142 112.392 114.554 -0.034 0.000 2.887 168 T HA 0.457 4.807 4.350 -0.000 0.000 0.292 168 T C 0.811 175.469 174.700 -0.069 0.000 1.087 168 T CA -0.772 61.299 62.100 -0.049 0.000 1.009 168 T CB 1.279 70.139 68.868 -0.013 0.000 1.203 168 T HN 0.016 nan 8.240 nan 0.000 0.518 169 V N -0.103 119.738 119.914 -0.121 0.000 2.788 169 V HA 0.574 4.694 4.120 -0.000 0.000 0.241 169 V C 1.155 177.194 176.094 -0.091 0.000 1.083 169 V CA 0.993 63.214 62.300 -0.132 0.000 1.103 169 V CB -0.261 31.432 31.823 -0.218 0.000 0.800 169 V HN 1.200 nan 8.190 nan 0.000 0.476 170 A N -0.299 122.464 122.820 -0.095 0.000 2.527 170 A HA 0.735 5.055 4.320 -0.000 0.000 0.293 170 A C -0.978 176.725 177.584 0.197 0.000 1.117 170 A CA -0.494 51.583 52.037 0.066 0.000 0.723 170 A CB 1.785 20.870 19.000 0.142 0.000 1.313 170 A HN 0.222 nan 8.150 nan 0.000 0.411 171 E N 1.046 121.374 120.200 0.212 0.000 2.158 171 E HA 0.561 4.910 4.350 -0.000 0.000 0.271 171 E C -1.307 175.405 176.600 0.186 0.000 0.911 171 E CA -0.500 56.009 56.400 0.181 0.000 0.767 171 E CB 0.993 30.755 29.700 0.102 0.000 1.120 171 E HN 0.610 nan 8.360 nan 0.000 0.405 172 L N 6.288 127.592 121.223 0.136 0.000 2.380 172 L HA 0.361 4.701 4.340 -0.000 0.000 0.273 172 L C -1.664 175.198 176.870 -0.014 0.000 1.138 172 L CA -1.611 53.239 54.840 0.017 0.000 0.832 172 L CB 0.616 42.627 42.059 -0.080 0.000 1.124 172 L HN 0.522 nan 8.230 nan 0.000 0.454 173 P HA 0.251 nan 4.420 nan 0.000 0.279 173 P C -1.203 176.000 177.300 -0.162 0.000 1.276 173 P CA -0.381 62.661 63.100 -0.096 0.000 0.801 173 P CB 1.552 33.178 31.700 -0.122 0.000 1.127 174 V N 0.806 120.635 119.914 -0.142 0.000 2.483 174 V HA 0.356 4.476 4.120 -0.000 0.000 0.297 174 V C 0.446 176.454 176.094 -0.144 0.000 1.027 174 V CA -0.513 61.706 62.300 -0.134 0.000 0.855 174 V CB 1.194 32.971 31.823 -0.076 0.000 0.995 174 V HN 0.379 nan 8.190 nan 0.000 0.424 175 L N 0.000 121.119 121.223 -0.173 0.000 2.949 175 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 175 L CA 0.000 54.756 54.840 -0.140 0.000 0.813 175 L CB 0.000 41.939 42.059 -0.200 0.000 0.961 175 L HN 0.000 nan 8.230 nan 0.000 0.502