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 2vzx_1_C DATA FIRST_RESID 2 DATA SEQUENCE NLIKEDMRVK VHMEGNVNGH AFVIEGEGKG KPYEGTQTAN LTVKEGAPLP DATA SEQUENCE FSYDILTTAV XXXNRVFTKY PEDIPDYFKQ SFPEGYSWER TMTFEDKGIC DATA SEQUENCE TIRSDISLEG DCFFQNVRFK GTNFPPNGPV MQKKTLKWEP STEKLHVRDG DATA SEQUENCE LLVGNINMAL LLEGGGHYLC DFKTTYKAKK VVQLPDAHFV DHRIEILGND DATA SEQUENCE SDYNKVKLYE HAVARYSPLP SQVWHHH 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.549 175.510 0.065 0.000 1.280 2 N CA 0.000 53.086 53.050 0.059 0.000 0.885 2 N CB 0.000 38.550 38.487 0.104 0.000 1.341 3 L N 1.183 122.452 121.223 0.077 0.000 2.131 3 L HA 0.367 4.707 4.340 0.001 0.000 0.206 3 L C 0.155 177.053 176.870 0.046 0.000 1.087 3 L CA 1.406 56.282 54.840 0.058 0.000 0.767 3 L CB 0.121 42.224 42.059 0.074 0.000 0.917 3 L HN 0.491 nan 8.230 nan 0.000 0.441 4 I N 1.374 121.997 120.570 0.088 0.000 2.337 4 I HA 0.089 4.260 4.170 0.001 0.000 0.291 4 I C 0.273 176.528 176.117 0.230 0.000 1.046 4 I CA -0.086 61.263 61.300 0.081 0.000 1.324 4 I CB 0.485 38.497 38.000 0.021 0.000 1.409 4 I HN 0.121 nan 8.210 nan 0.000 0.494 5 K N 4.989 125.484 120.400 0.157 0.000 2.127 5 K HA 0.254 4.575 4.320 0.001 0.000 0.240 5 K C 0.811 177.594 176.600 0.305 0.000 1.024 5 K CA -0.715 55.684 56.287 0.188 0.000 0.918 5 K CB 0.952 33.504 32.500 0.087 0.000 1.108 5 K HN 0.460 nan 8.250 nan 0.000 0.485 6 E N 0.818 121.155 120.200 0.229 0.000 2.118 6 E HA -0.138 4.213 4.350 0.001 0.000 0.195 6 E C -0.328 176.411 176.600 0.232 0.000 0.992 6 E CA 1.175 57.730 56.400 0.257 0.000 0.804 6 E CB 0.137 29.914 29.700 0.127 0.000 0.741 6 E HN 0.408 nan 8.360 nan 0.000 0.458 7 D N -0.202 120.301 120.400 0.171 0.000 2.362 7 D HA 0.319 4.960 4.640 0.001 0.000 0.247 7 D C -0.105 176.294 176.300 0.164 0.000 1.050 7 D CA -0.139 53.962 54.000 0.169 0.000 0.839 7 D CB 1.739 42.609 40.800 0.117 0.000 1.283 7 D HN -0.117 nan 8.370 nan 0.000 0.477 8 M N 1.015 120.757 119.600 0.236 0.000 2.550 8 M HA 0.364 4.844 4.480 0.001 0.000 0.292 8 M C -0.098 176.348 176.300 0.244 0.000 1.221 8 M CA -0.560 54.863 55.300 0.206 0.000 0.873 8 M CB 2.776 35.531 32.600 0.257 0.000 1.727 8 M HN 0.114 nan 8.290 nan 0.000 0.459 9 R N 0.149 120.734 120.500 0.141 0.000 2.549 9 R HA 0.862 5.203 4.340 0.001 0.000 0.267 9 R C -0.979 175.470 176.300 0.250 0.000 1.045 9 R CA -0.809 55.382 56.100 0.152 0.000 1.115 9 R CB 1.653 32.003 30.300 0.084 0.000 1.121 9 R HN 0.446 nan 8.270 nan 0.000 0.543 10 V N 1.273 121.321 119.914 0.224 0.000 2.760 10 V HA 0.330 4.451 4.120 0.001 0.000 0.309 10 V C -0.995 175.232 176.094 0.222 0.000 1.077 10 V CA -0.792 61.675 62.300 0.279 0.000 0.910 10 V CB 2.183 34.142 31.823 0.227 0.000 1.008 10 V HN 0.649 nan 8.190 nan 0.000 0.424 11 K N 3.656 124.220 120.400 0.273 0.000 2.507 11 K HA 0.792 5.113 4.320 0.001 0.000 0.252 11 K C -1.806 174.950 176.600 0.261 0.000 0.943 11 K CA -0.422 56.037 56.287 0.288 0.000 0.808 11 K CB 2.042 34.765 32.500 0.371 0.000 1.142 11 K HN 0.455 nan 8.250 nan 0.000 0.426 12 V N 3.405 123.441 119.914 0.203 0.000 2.513 12 V HA 0.386 4.507 4.120 0.001 0.000 0.299 12 V C -0.994 175.218 176.094 0.197 0.000 1.035 12 V CA -0.869 61.502 62.300 0.118 0.000 0.889 12 V CB 1.340 33.227 31.823 0.106 0.000 0.988 12 V HN 0.834 nan 8.190 nan 0.000 0.440 13 H N 4.111 123.185 119.070 0.006 0.000 2.744 13 H HA 0.682 5.239 4.556 0.002 0.000 0.339 13 H C -0.861 174.473 175.328 0.010 0.000 1.004 13 H CA -0.474 55.618 56.048 0.074 0.000 1.257 13 H CB 1.573 31.451 29.762 0.194 0.000 1.552 13 H HN 0.706 nan 8.280 nan 0.000 0.522 14 M N 4.655 124.068 119.600 -0.313 0.000 2.134 14 M HA 0.364 4.845 4.480 0.001 0.000 0.310 14 M C -1.378 174.754 176.300 -0.280 0.000 0.966 14 M CA -0.588 54.607 55.300 -0.174 0.000 0.922 14 M CB 1.216 33.807 32.600 -0.016 0.000 1.537 14 M HN 0.567 nan 8.290 nan 0.000 0.424 15 E N 3.846 123.928 120.200 -0.198 0.000 2.115 15 E HA 0.519 4.870 4.350 0.001 0.000 0.282 15 E C -0.365 176.039 176.600 -0.326 0.000 0.987 15 E CA -0.235 56.027 56.400 -0.229 0.000 0.797 15 E CB 1.791 31.444 29.700 -0.079 0.000 1.086 15 E HN 0.893 nan 8.360 nan 0.000 0.397 16 G N 2.181 110.532 108.800 -0.749 0.000 2.569 16 G HA2 0.511 4.472 3.960 0.001 0.000 0.300 16 G HA3 0.511 4.472 3.960 0.001 0.000 0.300 16 G C -0.848 173.583 174.900 -0.783 0.000 1.269 16 G CA -0.745 43.742 45.100 -1.020 0.000 0.959 16 G HN 0.438 nan 8.290 nan 0.000 0.478 17 N N -0.500 118.086 118.700 -0.190 0.000 2.542 17 N HA 0.476 5.216 4.740 0.001 0.000 0.288 17 N C -1.533 174.117 175.510 0.233 0.000 1.115 17 N CA -0.356 52.734 53.050 0.066 0.000 0.924 17 N CB 2.249 40.741 38.487 0.008 0.000 1.526 17 N HN 0.315 nan 8.380 nan 0.000 0.515 18 V N 3.481 123.556 119.914 0.268 0.000 2.487 18 V HA 0.399 4.520 4.120 0.001 0.000 0.298 18 V C 0.050 176.208 176.094 0.108 0.000 1.028 18 V CA -0.726 61.611 62.300 0.061 0.000 0.860 18 V CB 1.450 32.912 31.823 -0.601 0.000 0.991 18 V HN 0.875 nan 8.190 nan 0.000 0.427 19 N N 3.945 122.727 118.700 0.138 0.000 2.701 19 N HA -0.231 4.510 4.740 0.001 0.000 0.250 19 N C 1.159 176.755 175.510 0.143 0.000 1.046 19 N CA 1.876 55.010 53.050 0.140 0.000 0.733 19 N CB -0.914 37.664 38.487 0.151 0.000 0.973 19 N HN 1.452 nan 8.380 nan 0.000 0.541 20 G N -1.798 107.082 108.800 0.135 0.000 2.241 20 G HA2 -0.364 3.597 3.960 0.001 0.000 0.244 20 G HA3 -0.364 3.597 3.960 0.001 0.000 0.244 20 G C -0.072 174.924 174.900 0.159 0.000 0.998 20 G CA 0.421 45.593 45.100 0.120 0.000 0.621 20 G HN 0.814 nan 8.290 nan 0.000 0.519 21 H N 1.513 120.675 119.070 0.152 0.000 2.782 21 H HA 0.682 5.237 4.556 -0.001 0.000 0.285 21 H C 0.590 176.101 175.328 0.306 0.000 1.093 21 H CA 0.551 56.732 56.048 0.222 0.000 1.410 21 H CB 0.548 30.480 29.762 0.284 0.000 1.439 21 H HN 0.604 nan 8.280 nan 0.000 0.469 22 A N 5.081 127.841 122.820 -0.100 0.000 2.302 22 A HA 0.575 4.896 4.320 0.001 0.000 0.285 22 A C -1.016 176.617 177.584 0.082 0.000 1.105 22 A CA -0.288 51.733 52.037 -0.026 0.000 0.816 22 A CB 0.040 18.988 19.000 -0.087 0.000 1.067 22 A HN 0.747 nan 8.150 nan 0.000 0.489 23 F N -1.107 118.861 119.950 0.031 0.000 2.741 23 F HA 0.693 5.214 4.527 -0.011 0.000 0.311 23 F C -1.455 174.363 175.800 0.030 0.000 1.149 23 F CA -1.219 56.819 58.000 0.063 0.000 0.930 23 F CB 1.104 40.212 39.000 0.180 0.000 1.312 23 F HN 0.373 nan 8.300 nan 0.000 0.450 24 V N 2.740 122.769 119.914 0.193 0.000 2.623 24 V HA 0.578 4.699 4.120 0.001 0.000 0.304 24 V C -0.717 175.457 176.094 0.133 0.000 1.054 24 V CA -0.602 61.714 62.300 0.027 0.000 0.882 24 V CB 1.890 33.713 31.823 -0.000 0.000 1.002 24 V HN 0.751 nan 8.190 nan 0.000 0.424 25 I N 3.717 124.319 120.570 0.052 0.000 2.545 25 I HA 0.537 4.708 4.170 0.001 0.000 0.292 25 I C -0.257 175.860 176.117 0.001 0.000 1.040 25 I CA -0.403 60.954 61.300 0.095 0.000 1.068 25 I CB 2.349 40.454 38.000 0.175 0.000 1.251 25 I HN 0.591 nan 8.210 nan 0.000 0.424 26 E N 3.090 123.342 120.200 0.086 0.000 2.244 26 E HA 0.768 5.119 4.350 0.001 0.000 0.266 26 E C -0.617 176.068 176.600 0.141 0.000 0.914 26 E CA -0.861 55.621 56.400 0.137 0.000 0.794 26 E CB 2.680 32.489 29.700 0.182 0.000 1.210 26 E HN 0.752 nan 8.360 nan 0.000 0.414 27 G N 1.352 110.246 108.800 0.156 0.000 2.733 27 G HA2 0.498 4.459 3.960 0.001 0.000 0.297 27 G HA3 0.498 4.459 3.960 0.001 0.000 0.297 27 G C -1.558 173.427 174.900 0.141 0.000 1.422 27 G CA -0.757 44.426 45.100 0.139 0.000 0.942 27 G HN 0.440 nan 8.290 nan 0.000 0.510 28 E N -0.060 120.210 120.200 0.116 0.000 2.293 28 E HA 0.829 5.180 4.350 0.001 0.000 0.270 28 E C 0.055 176.707 176.600 0.086 0.000 0.879 28 E CA -0.838 55.628 56.400 0.109 0.000 0.756 28 E CB 2.135 31.892 29.700 0.096 0.000 1.208 28 E HN 1.008 nan 8.360 nan 0.000 0.428 29 G N 1.030 109.880 108.800 0.083 0.000 2.645 29 G HA2 0.664 4.625 3.960 0.001 0.000 0.292 29 G HA3 0.664 4.625 3.960 0.001 0.000 0.292 29 G C -1.599 173.329 174.900 0.047 0.000 1.415 29 G CA -1.088 44.041 45.100 0.048 0.000 0.785 29 G HN 0.685 nan 8.290 nan 0.000 0.483 30 K N -1.119 119.283 120.400 0.004 0.000 2.502 30 K HA 0.835 5.156 4.320 0.001 0.000 0.257 30 K C -0.412 176.140 176.600 -0.081 0.000 0.938 30 K CA -0.971 55.329 56.287 0.022 0.000 0.819 30 K CB 2.557 35.086 32.500 0.048 0.000 1.333 30 K HN 1.124 nan 8.250 nan 0.000 0.434 31 G N 1.058 109.850 108.800 -0.013 0.000 2.708 31 G HA2 0.508 4.469 3.960 0.001 0.000 0.289 31 G HA3 0.508 4.469 3.960 0.001 0.000 0.289 31 G C -1.621 173.457 174.900 0.298 0.000 1.416 31 G CA -1.059 43.990 45.100 -0.085 0.000 0.829 31 G HN 0.392 nan 8.290 nan 0.000 0.480 32 K N 1.424 122.009 120.400 0.309 0.000 2.530 32 K HA 0.294 4.615 4.320 0.001 0.000 0.230 32 K C -1.997 174.793 176.600 0.317 0.000 1.002 32 K CA -1.617 54.844 56.287 0.290 0.000 1.014 32 K CB 2.881 35.483 32.500 0.172 0.000 1.286 32 K HN 0.083 nan 8.250 nan 0.000 0.480 33 P HA -0.181 nan 4.420 nan 0.000 0.216 33 P C 0.444 177.596 177.300 -0.247 0.000 1.153 33 P CA 1.335 64.303 63.100 -0.219 0.000 0.858 33 P CB 0.101 31.453 31.700 -0.579 0.000 0.789 34 Y N -0.543 119.801 120.300 0.073 0.000 2.561 34 Y HA 0.005 4.561 4.550 0.010 0.000 0.291 34 Y C 1.991 177.943 175.900 0.087 0.000 1.141 34 Y CA 0.745 58.888 58.100 0.073 0.000 1.303 34 Y CB -0.651 37.844 38.460 0.058 0.000 1.015 34 Y HN 0.104 nan 8.280 nan 0.000 0.547 35 E N -1.114 119.206 120.200 0.201 0.000 2.431 35 E HA 0.186 4.537 4.350 0.001 0.000 0.200 35 E C 1.377 178.050 176.600 0.122 0.000 0.995 35 E CA 0.464 56.953 56.400 0.148 0.000 0.915 35 E CB 0.396 30.164 29.700 0.114 0.000 0.930 35 E HN 0.383 nan 8.360 nan 0.000 0.496 36 G N 2.586 111.463 108.800 0.127 0.000 2.171 36 G HA2 -0.256 3.705 3.960 0.001 0.000 0.238 36 G HA3 -0.256 3.705 3.960 0.001 0.000 0.238 36 G C 0.236 175.170 174.900 0.057 0.000 1.039 36 G CA 0.599 45.780 45.100 0.135 0.000 0.759 36 G HN 0.324 nan 8.290 nan 0.000 0.501 37 T N -2.800 111.749 114.554 -0.008 0.000 2.906 37 T HA 0.826 5.177 4.350 0.001 0.000 0.295 37 T C -0.675 173.890 174.700 -0.224 0.000 1.061 37 T CA 0.190 62.164 62.100 -0.210 0.000 1.000 37 T CB 2.679 71.411 68.868 -0.228 0.000 1.103 37 T HN 1.448 nan 8.240 nan 0.000 0.486 38 Q N 0.065 119.625 119.800 -0.401 0.000 2.633 38 Q HA 0.663 5.003 4.340 0.001 0.000 0.289 38 Q C -1.792 174.063 176.000 -0.242 0.000 0.940 38 Q CA -1.089 54.463 55.803 -0.418 0.000 0.785 38 Q CB 1.599 29.840 28.738 -0.829 0.000 1.467 38 Q HN 0.629 nan 8.270 nan 0.000 0.401 39 T N 0.292 114.774 114.554 -0.120 0.000 2.909 39 T HA 0.866 5.217 4.350 0.001 0.000 0.299 39 T C -1.449 173.244 174.700 -0.011 0.000 1.073 39 T CA -0.307 61.802 62.100 0.015 0.000 0.999 39 T CB 1.720 70.647 68.868 0.097 0.000 1.098 39 T HN 0.794 nan 8.240 nan 0.000 0.477 40 A N 2.677 125.518 122.820 0.035 0.000 2.449 40 A HA 0.769 5.090 4.320 0.001 0.000 0.302 40 A C -1.024 176.602 177.584 0.070 0.000 1.048 40 A CA -0.932 51.135 52.037 0.050 0.000 0.708 40 A CB 1.151 20.186 19.000 0.059 0.000 1.274 40 A HN 0.699 nan 8.150 nan 0.000 0.410 41 N N 1.833 120.573 118.700 0.067 0.000 2.437 41 N HA 0.497 5.237 4.740 0.001 0.000 0.259 41 N C -1.236 174.322 175.510 0.081 0.000 0.983 41 N CA -0.041 53.045 53.050 0.061 0.000 0.937 41 N CB 1.463 39.977 38.487 0.046 0.000 1.122 41 N HN 0.562 nan 8.380 nan 0.000 0.499 42 L N 1.541 122.818 121.223 0.089 0.000 2.329 42 L HA 0.532 4.873 4.340 0.001 0.000 0.279 42 L C 0.187 177.119 176.870 0.104 0.000 1.014 42 L CA -0.542 54.375 54.840 0.129 0.000 0.814 42 L CB 1.774 43.963 42.059 0.217 0.000 1.257 42 L HN 0.293 nan 8.230 nan 0.000 0.424 43 T N 1.266 115.889 114.554 0.114 0.000 2.861 43 T HA 0.408 4.759 4.350 0.001 0.000 0.287 43 T C -0.298 174.476 174.700 0.122 0.000 1.003 43 T CA -0.546 61.611 62.100 0.094 0.000 0.977 43 T CB 2.158 71.071 68.868 0.075 0.000 0.996 43 T HN 0.143 nan 8.240 nan 0.000 0.448 44 V N 4.703 124.688 119.914 0.119 0.000 2.427 44 V HA 0.180 4.300 4.120 0.001 0.000 0.268 44 V C 1.085 177.246 176.094 0.111 0.000 1.046 44 V CA -0.157 62.224 62.300 0.134 0.000 0.970 44 V CB 0.772 32.668 31.823 0.122 0.000 1.001 44 V HN 0.775 nan 8.190 nan 0.000 0.476 45 K N 3.073 123.545 120.400 0.120 0.000 2.276 45 K HA 0.264 4.585 4.320 0.001 0.000 0.198 45 K C 0.339 177.000 176.600 0.101 0.000 1.052 45 K CA 0.521 56.870 56.287 0.103 0.000 0.984 45 K CB 0.685 33.251 32.500 0.109 0.000 0.836 45 K HN 0.688 nan 8.250 nan 0.000 0.490 46 E N -1.117 119.157 120.200 0.123 0.000 2.314 46 E HA 0.451 4.802 4.350 0.001 0.000 0.272 46 E C -0.249 176.458 176.600 0.179 0.000 0.884 46 E CA -0.214 56.257 56.400 0.118 0.000 0.753 46 E CB 2.143 31.896 29.700 0.088 0.000 1.213 46 E HN 0.193 nan 8.360 nan 0.000 0.432 47 G N 1.224 110.121 108.800 0.162 0.000 2.184 47 G HA2 -0.200 3.761 3.960 0.001 0.000 0.206 47 G HA3 -0.200 3.761 3.960 0.001 0.000 0.206 47 G C 0.302 175.382 174.900 0.300 0.000 0.995 47 G CA -0.263 44.991 45.100 0.257 0.000 0.651 47 G HN 0.747 nan 8.290 nan 0.000 0.511 48 A N 1.187 124.102 122.820 0.159 0.000 2.477 48 A HA 0.626 4.947 4.320 0.001 0.000 0.246 48 A C -1.142 176.488 177.584 0.078 0.000 1.078 48 A CA -0.101 51.987 52.037 0.086 0.000 0.770 48 A CB 0.066 19.101 19.000 0.058 0.000 1.011 48 A HN 0.401 nan 8.150 nan 0.000 0.494 49 P HA 0.419 nan 4.420 nan 0.000 0.300 49 P C -0.662 176.548 177.300 -0.150 0.000 1.326 49 P CA -0.556 62.520 63.100 -0.041 0.000 0.844 49 P CB 0.840 32.513 31.700 -0.046 0.000 0.992 50 L N 5.300 126.368 121.223 -0.259 0.000 2.640 50 L HA -0.014 4.327 4.340 0.001 0.000 0.280 50 L C -1.143 175.357 176.870 -0.617 0.000 1.229 50 L CA -0.784 53.684 54.840 -0.620 0.000 0.919 50 L CB -0.188 41.248 42.059 -1.038 0.000 1.168 50 L HN 0.316 nan 8.230 nan 0.000 0.496 51 P HA 0.090 nan 4.420 nan 0.000 0.253 51 P C -0.695 176.490 177.300 -0.191 0.000 1.459 51 P CA 0.185 63.093 63.100 -0.320 0.000 0.908 51 P CB -0.186 31.360 31.700 -0.258 0.000 1.470 52 F N -3.264 116.517 119.950 -0.281 0.000 2.643 52 F HA 0.652 5.174 4.527 -0.008 0.000 0.314 52 F C -0.010 175.597 175.800 -0.322 0.000 1.096 52 F CA -1.880 55.941 58.000 -0.299 0.000 0.953 52 F CB 0.564 39.371 39.000 -0.322 0.000 1.345 52 F HN -0.350 nan 8.300 nan 0.000 0.468 53 S N 1.281 116.912 115.700 -0.116 0.000 2.546 53 S HA -0.024 4.447 4.470 0.001 0.000 0.290 53 S C 0.692 175.190 174.600 -0.170 0.000 1.262 53 S CA -0.184 57.884 58.200 -0.220 0.000 1.083 53 S CB -0.277 62.793 63.200 -0.217 0.000 0.859 53 S HN 0.753 nan 8.310 nan 0.000 0.495 54 Y N 4.031 124.043 120.300 -0.479 0.000 2.333 54 Y HA -0.131 4.418 4.550 -0.003 0.000 0.290 54 Y C 1.824 177.641 175.900 -0.139 0.000 1.144 54 Y CA 2.042 59.915 58.100 -0.379 0.000 1.228 54 Y CB -0.016 38.116 38.460 -0.547 0.000 0.985 54 Y HN 0.738 nan 8.280 nan 0.000 0.542 55 D N 0.395 120.787 120.400 -0.013 0.000 2.221 55 D HA -0.218 4.423 4.640 0.001 0.000 0.204 55 D C 2.119 178.603 176.300 0.306 0.000 0.982 55 D CA 1.806 55.849 54.000 0.071 0.000 0.857 55 D CB -0.466 40.196 40.800 -0.229 0.000 0.934 55 D HN 0.681 nan 8.370 nan 0.000 0.475 56 I N -2.068 118.630 120.570 0.214 0.000 2.614 56 I HA -0.141 4.030 4.170 0.001 0.000 0.258 56 I C 1.869 178.227 176.117 0.402 0.000 1.189 56 I CA 0.958 62.538 61.300 0.465 0.000 1.462 56 I CB -0.289 37.886 38.000 0.293 0.000 1.092 56 I HN -0.107 nan 8.210 nan 0.000 0.442 57 L N 1.239 122.468 121.223 0.008 0.000 2.375 57 L HA 0.009 4.349 4.340 0.001 0.000 0.215 57 L C 2.818 179.725 176.870 0.062 0.000 1.108 57 L CA 1.097 55.789 54.840 -0.247 0.000 0.830 57 L CB -0.858 40.819 42.059 -0.637 0.000 0.959 57 L HN 0.413 nan 8.230 nan 0.000 0.457 58 T N -3.159 111.537 114.554 0.237 0.000 2.746 58 T HA -0.193 4.158 4.350 0.001 0.000 0.267 58 T C 1.896 176.747 174.700 0.252 0.000 1.039 58 T CA 1.743 64.018 62.100 0.293 0.000 1.142 58 T CB -0.890 68.218 68.868 0.400 0.000 0.866 58 T HN 0.419 nan 8.240 nan 0.000 0.444 59 T N -0.319 114.386 114.554 0.251 0.000 3.072 59 T HA 0.360 4.711 4.350 0.001 0.000 0.266 59 T C 2.116 176.952 174.700 0.227 0.000 1.127 59 T CA 0.664 62.847 62.100 0.139 0.000 1.107 59 T CB -0.526 68.381 68.868 0.066 0.000 0.910 59 T HN 0.533 nan 8.240 nan 0.000 0.513 60 A N 0.789 123.824 122.820 0.358 0.000 2.021 60 A HA 0.456 4.776 4.320 0.001 0.000 0.216 60 A C 1.347 179.183 177.584 0.421 0.000 1.163 60 A CA 0.090 52.443 52.037 0.527 0.000 0.676 60 A CB -0.279 19.085 19.000 0.607 0.000 0.818 60 A HN 0.419 nan 8.150 nan 0.000 0.453 66 R N 1.322 121.734 120.500 -0.146 0.000 2.357 66 R HA 0.058 4.398 4.340 0.001 0.000 0.202 66 R C 1.068 177.012 176.300 -0.594 0.000 1.047 66 R CA 0.324 56.002 56.100 -0.703 0.000 1.034 66 R CB -0.216 28.924 30.300 -1.934 0.000 0.875 66 R HN 0.391 nan 8.270 nan 0.000 0.473 67 V N 0.163 119.888 119.914 -0.315 0.000 2.594 67 V HA -0.183 3.938 4.120 0.001 0.000 0.253 67 V C 0.957 176.694 176.094 -0.595 0.000 1.069 67 V CA 1.281 63.312 62.300 -0.448 0.000 1.082 67 V CB -0.479 30.853 31.823 -0.818 0.000 0.680 67 V HN 0.084 nan 8.190 nan 0.000 0.469 68 F N 1.071 120.894 119.950 -0.211 0.000 2.669 68 F HA 0.320 4.837 4.527 -0.017 0.000 0.353 68 F C 0.619 176.353 175.800 -0.110 0.000 1.192 68 F CA 0.128 58.041 58.000 -0.145 0.000 1.317 68 F CB -0.562 38.366 39.000 -0.120 0.000 1.652 68 F HN -0.037 nan 8.300 nan 0.000 0.608 69 T N -0.208 114.353 114.554 0.012 0.000 2.886 69 T HA 0.227 4.578 4.350 0.001 0.000 0.292 69 T C -0.520 174.257 174.700 0.127 0.000 1.012 69 T CA -1.088 61.049 62.100 0.061 0.000 0.982 69 T CB 2.101 71.036 68.868 0.112 0.000 1.018 69 T HN 0.152 nan 8.240 nan 0.000 0.451 70 K N 2.611 123.064 120.400 0.087 0.000 2.338 70 K HA 0.240 4.561 4.320 0.001 0.000 0.290 70 K C -1.320 175.306 176.600 0.043 0.000 1.069 70 K CA -0.239 56.111 56.287 0.104 0.000 0.941 70 K CB 0.190 32.746 32.500 0.094 0.000 1.023 70 K HN 0.596 nan 8.250 nan 0.000 0.477 71 Y N 5.683 125.993 120.300 0.017 0.000 2.331 71 Y HA 0.258 4.803 4.550 -0.009 0.000 0.338 71 Y C -1.575 174.324 175.900 -0.001 0.000 0.992 71 Y CA -1.970 56.123 58.100 -0.011 0.000 1.121 71 Y CB 1.157 39.606 38.460 -0.018 0.000 1.184 71 Y HN 0.641 nan 8.280 nan 0.000 0.469 72 P HA 0.039 nan 4.420 nan 0.000 0.272 72 P C 0.189 177.534 177.300 0.076 0.000 1.240 72 P CA -0.062 63.063 63.100 0.041 0.000 0.791 72 P CB 1.101 32.789 31.700 -0.021 0.000 0.978 73 E N 0.343 120.586 120.200 0.072 0.000 2.130 73 E HA -0.213 4.138 4.350 0.001 0.000 0.196 73 E C 1.023 177.667 176.600 0.072 0.000 0.998 73 E CA 1.574 58.017 56.400 0.072 0.000 0.806 73 E CB -0.074 29.663 29.700 0.061 0.000 0.738 73 E HN 0.587 nan 8.360 nan 0.000 0.459 74 D N -0.184 120.266 120.400 0.083 0.000 2.336 74 D HA -0.039 4.601 4.640 0.001 0.000 0.229 74 D C 0.399 176.773 176.300 0.123 0.000 1.061 74 D CA 0.303 54.379 54.000 0.127 0.000 0.875 74 D CB -0.073 40.844 40.800 0.196 0.000 0.904 74 D HN 0.149 nan 8.370 nan 0.000 0.525 75 I N 1.046 121.631 120.570 0.024 0.000 2.410 75 I HA 0.250 4.420 4.170 0.001 0.000 0.286 75 I C -2.487 173.632 176.117 0.005 0.000 1.009 75 I CA -2.455 58.811 61.300 -0.056 0.000 1.111 75 I CB 2.042 39.865 38.000 -0.296 0.000 1.262 75 I HN -0.413 nan 8.210 nan 0.000 0.443 76 P HA -0.052 nan 4.420 nan 0.000 0.264 76 P C -0.658 176.496 177.300 -0.244 0.000 1.193 76 P CA 0.065 63.111 63.100 -0.089 0.000 0.763 76 P CB 0.468 32.132 31.700 -0.061 0.000 0.810 77 D N 2.552 122.748 120.400 -0.341 0.000 2.441 77 D HA 0.013 4.654 4.640 0.001 0.000 0.221 77 D C 0.691 176.684 176.300 -0.511 0.000 1.156 77 D CA -0.367 53.226 54.000 -0.678 0.000 0.896 77 D CB 0.007 40.512 40.800 -0.491 0.000 1.028 77 D HN 0.345 nan 8.370 nan 0.000 0.509 78 Y N 3.692 123.517 120.300 -0.791 0.000 2.256 78 Y HA -0.246 4.302 4.550 -0.003 0.000 0.288 78 Y C 1.000 176.408 175.900 -0.820 0.000 1.155 78 Y CA 1.735 59.341 58.100 -0.823 0.000 1.203 78 Y CB 0.007 37.806 38.460 -1.101 0.000 0.980 78 Y HN 0.336 nan 8.280 nan 0.000 0.530 79 F N -0.278 119.475 119.950 -0.327 0.000 2.147 79 F HA 0.003 4.556 4.527 0.043 0.000 0.291 79 F C 2.239 177.970 175.800 -0.116 0.000 1.093 79 F CA 1.141 58.917 58.000 -0.374 0.000 1.263 79 F CB -0.785 37.961 39.000 -0.424 0.000 1.036 79 F HN -0.270 nan 8.300 nan 0.000 0.481 80 K N 0.342 120.752 120.400 0.016 0.000 2.097 80 K HA -0.190 4.131 4.320 0.001 0.000 0.206 80 K C 1.990 178.657 176.600 0.112 0.000 1.049 80 K CA 1.460 57.791 56.287 0.074 0.000 0.933 80 K CB -0.428 32.038 32.500 -0.057 0.000 0.717 80 K HN 0.394 nan 8.250 nan 0.000 0.442 81 Q N 0.490 120.253 119.800 -0.061 0.000 2.181 81 Q HA -0.151 4.190 4.340 0.001 0.000 0.205 81 Q C 2.187 178.135 176.000 -0.087 0.000 0.980 81 Q CA 1.788 57.538 55.803 -0.089 0.000 0.862 81 Q CB -0.187 28.432 28.738 -0.199 0.000 0.905 81 Q HN 0.371 nan 8.270 nan 0.000 0.429 82 S N -0.241 115.367 115.700 -0.154 0.000 2.442 82 S HA -0.106 4.365 4.470 0.001 0.000 0.236 82 S C 0.475 174.921 174.600 -0.257 0.000 1.007 82 S CA 0.332 58.373 58.200 -0.265 0.000 0.965 82 S CB -0.265 62.727 63.200 -0.346 0.000 0.773 82 S HN 0.125 nan 8.310 nan 0.000 0.504 83 F N 2.446 122.423 119.950 0.045 0.000 2.371 83 F HA 0.414 4.935 4.527 -0.008 0.000 0.329 83 F C -1.060 174.768 175.800 0.046 0.000 1.107 83 F CA -2.319 55.734 58.000 0.088 0.000 1.137 83 F CB 0.658 39.751 39.000 0.155 0.000 1.214 83 F HN -0.105 nan 8.300 nan 0.000 0.536 84 P HA -0.083 nan 4.420 nan 0.000 0.229 84 P C 0.632 178.010 177.300 0.130 0.000 1.160 84 P CA 1.067 64.332 63.100 0.274 0.000 0.777 84 P CB 0.209 32.007 31.700 0.163 0.000 0.814 85 E N 0.211 120.399 120.200 -0.020 0.000 2.153 85 E HA 0.093 4.444 4.350 0.001 0.000 0.194 85 E C 1.424 177.897 176.600 -0.210 0.000 0.988 85 E CA 1.206 57.557 56.400 -0.080 0.000 0.811 85 E CB -0.767 28.885 29.700 -0.080 0.000 0.746 85 E HN 0.323 nan 8.360 nan 0.000 0.466 86 G N -0.545 107.903 108.800 -0.586 0.000 2.681 86 G HA2 -0.157 3.804 3.960 0.001 0.000 0.220 86 G HA3 -0.157 3.804 3.960 0.001 0.000 0.220 86 G C -0.718 173.969 174.900 -0.354 0.000 1.353 86 G CA -0.300 44.219 45.100 -0.967 0.000 0.872 86 G HN 0.373 nan 8.290 nan 0.000 0.557 87 Y N -2.006 118.128 120.300 -0.277 0.000 2.725 87 Y HA 0.844 5.381 4.550 -0.021 0.000 0.333 87 Y C -0.067 175.883 175.900 0.082 0.000 1.242 87 Y CA -0.312 57.767 58.100 -0.036 0.000 1.059 87 Y CB 0.932 39.441 38.460 0.083 0.000 1.306 87 Y HN 1.903 nan 8.280 nan 0.000 0.454 88 S N 1.062 116.869 115.700 0.179 0.000 2.632 88 S HA 0.847 5.317 4.470 0.001 0.000 0.289 88 S C -1.511 173.316 174.600 0.377 0.000 1.115 88 S CA -0.612 57.614 58.200 0.044 0.000 0.889 88 S CB 2.160 65.340 63.200 -0.033 0.000 1.116 88 S HN 1.437 nan 8.310 nan 0.000 0.486 89 W N 0.702 122.078 121.300 0.126 0.000 3.083 89 W HA 0.764 5.466 4.660 0.070 0.000 0.333 89 W C -1.418 175.067 176.519 -0.057 0.000 1.217 89 W CA -0.759 56.626 57.345 0.066 0.000 1.170 89 W CB 0.986 30.513 29.460 0.112 0.000 1.437 89 W HN 0.990 nan 8.180 nan 0.000 0.557 90 E N 2.062 122.401 120.200 0.231 0.000 2.293 90 E HA 0.693 5.044 4.350 0.001 0.000 0.270 90 E C -1.649 175.034 176.600 0.139 0.000 0.879 90 E CA -1.061 55.408 56.400 0.115 0.000 0.756 90 E CB 3.478 33.165 29.700 -0.021 0.000 1.208 90 E HN 0.569 nan 8.360 nan 0.000 0.428 91 R N 1.468 122.043 120.500 0.124 0.000 2.686 91 R HA 0.449 4.790 4.340 0.001 0.000 0.283 91 R C -1.338 174.873 176.300 -0.148 0.000 0.978 91 R CA -0.394 55.686 56.100 -0.032 0.000 0.897 91 R CB 2.511 32.809 30.300 -0.004 0.000 1.192 91 R HN 0.644 nan 8.270 nan 0.000 0.457 92 T N 4.435 118.863 114.554 -0.210 0.000 2.823 92 T HA 0.430 4.780 4.350 0.001 0.000 0.279 92 T C -0.323 174.172 174.700 -0.342 0.000 0.998 92 T CA -0.541 61.422 62.100 -0.229 0.000 0.994 92 T CB 1.202 69.976 68.868 -0.156 0.000 0.960 92 T HN 0.440 nan 8.240 nan 0.000 0.448 93 M N 2.881 122.273 119.600 -0.347 0.000 2.043 93 M HA 0.292 4.773 4.480 0.001 0.000 0.322 93 M C -0.445 175.691 176.300 -0.275 0.000 0.962 93 M CA -0.495 54.543 55.300 -0.437 0.000 0.927 93 M CB 1.312 33.654 32.600 -0.429 0.000 1.466 93 M HN 0.445 nan 8.290 nan 0.000 0.412 94 T N 3.836 118.232 114.554 -0.263 0.000 2.781 94 T HA 0.494 4.845 4.350 0.001 0.000 0.305 94 T C -0.458 174.136 174.700 -0.177 0.000 1.001 94 T CA -0.225 61.791 62.100 -0.140 0.000 0.950 94 T CB 0.029 68.845 68.868 -0.087 0.000 0.955 94 T HN 0.229 nan 8.240 nan 0.000 0.471 95 F N 1.942 121.892 119.950 0.000 0.000 2.370 95 F HA 0.248 4.772 4.527 -0.004 0.000 0.324 95 F C 1.933 177.728 175.800 -0.009 0.000 1.116 95 F CA -0.964 57.018 58.000 -0.029 0.000 1.123 95 F CB 0.938 39.970 39.000 0.054 0.000 1.238 95 F HN 0.619 nan 8.300 nan 0.000 0.536 96 E N -0.286 120.014 120.200 0.166 0.000 2.338 96 E HA -0.174 4.176 4.350 0.001 0.000 0.197 96 E C 0.430 177.155 176.600 0.208 0.000 1.007 96 E CA 1.285 57.778 56.400 0.155 0.000 0.849 96 E CB -0.362 29.421 29.700 0.138 0.000 0.774 96 E HN 0.666 nan 8.360 nan 0.000 0.506 97 D N 0.671 121.263 120.400 0.319 0.000 2.368 97 D HA 0.079 4.719 4.640 0.001 0.000 0.218 97 D C 0.080 176.472 176.300 0.153 0.000 1.112 97 D CA -0.311 53.837 54.000 0.247 0.000 0.834 97 D CB 0.207 41.190 40.800 0.305 0.000 0.953 97 D HN 0.194 nan 8.370 nan 0.000 0.505 98 K N -1.506 118.970 120.400 0.126 0.000 3.509 98 K HA -0.072 4.248 4.320 0.001 0.000 0.302 98 K C 0.814 177.366 176.600 -0.080 0.000 1.355 98 K CA 0.619 56.924 56.287 0.030 0.000 0.953 98 K CB -1.726 30.782 32.500 0.013 0.000 1.321 98 K HN 0.355 nan 8.250 nan 0.000 0.461 99 G N 0.947 109.656 108.800 -0.151 0.000 2.491 99 G HA2 0.437 4.397 3.960 0.001 0.000 0.242 99 G HA3 0.437 4.397 3.960 0.001 0.000 0.242 99 G C -0.218 174.458 174.900 -0.373 0.000 1.266 99 G CA -0.095 44.539 45.100 -0.778 0.000 0.844 99 G HN 0.108 nan 8.290 nan 0.000 0.571 100 I N 0.142 120.421 120.570 -0.485 0.000 2.656 100 I HA 0.323 4.494 4.170 0.001 0.000 0.292 100 I C -0.531 175.550 176.117 -0.060 0.000 1.144 100 I CA -0.860 60.368 61.300 -0.119 0.000 1.038 100 I CB 1.353 39.276 38.000 -0.127 0.000 1.244 100 I HN 0.361 nan 8.210 nan 0.000 0.420 101 C N 3.437 122.753 119.300 0.027 0.000 2.507 101 C HA 0.834 5.294 4.460 0.001 0.000 0.319 101 C C 0.379 175.206 174.990 -0.272 0.000 1.208 101 C CA -0.511 58.422 59.018 -0.140 0.000 1.619 101 C CB 1.708 29.375 27.740 -0.122 0.000 2.230 101 C HN 0.886 nan 8.230 nan 0.000 0.492 102 T N 0.283 114.627 114.554 -0.350 0.000 2.881 102 T HA 0.840 5.190 4.350 0.001 0.000 0.290 102 T C -1.078 173.413 174.700 -0.348 0.000 1.000 102 T CA -0.418 61.514 62.100 -0.280 0.000 0.978 102 T CB 0.791 69.550 68.868 -0.182 0.000 0.997 102 T HN 0.376 nan 8.240 nan 0.000 0.443 103 I N 1.771 122.190 120.570 -0.251 0.000 2.619 103 I HA 0.589 4.760 4.170 0.001 0.000 0.292 103 I C -0.030 175.953 176.117 -0.224 0.000 1.100 103 I CA -0.896 60.273 61.300 -0.218 0.000 1.043 103 I CB 2.470 40.445 38.000 -0.043 0.000 1.239 103 I HN 0.577 nan 8.210 nan 0.000 0.420 104 R N 2.629 122.942 120.500 -0.312 0.000 2.599 104 R HA 0.810 5.150 4.340 0.001 0.000 0.295 104 R C -1.038 174.895 176.300 -0.611 0.000 0.963 104 R CA -0.796 55.056 56.100 -0.414 0.000 0.883 104 R CB 2.270 32.423 30.300 -0.244 0.000 1.171 104 R HN 0.657 nan 8.270 nan 0.000 0.450 105 S N 1.371 116.519 115.700 -0.920 0.000 2.614 105 S HA 0.190 4.661 4.470 0.001 0.000 0.288 105 S C -1.641 172.576 174.600 -0.639 0.000 1.137 105 S CA -0.789 56.865 58.200 -0.909 0.000 0.992 105 S CB 1.418 63.693 63.200 -1.541 0.000 1.026 105 S HN 0.610 nan 8.310 nan 0.000 0.486 106 D N 3.645 123.807 120.400 -0.397 0.000 2.233 106 D HA 0.438 5.079 4.640 0.001 0.000 0.240 106 D C -0.476 175.671 176.300 -0.254 0.000 1.074 106 D CA -0.475 53.361 54.000 -0.274 0.000 0.838 106 D CB 0.590 41.306 40.800 -0.141 0.000 1.124 106 D HN 0.365 nan 8.370 nan 0.000 0.475 107 I N 4.107 124.509 120.570 -0.280 0.000 2.359 107 I HA 0.221 4.392 4.170 0.001 0.000 0.284 107 I C 0.199 176.368 176.117 0.086 0.000 1.018 107 I CA -0.549 60.659 61.300 -0.153 0.000 1.173 107 I CB 0.264 37.996 38.000 -0.447 0.000 1.326 107 I HN 0.381 nan 8.210 nan 0.000 0.462 108 S N 6.731 122.597 115.700 0.277 0.000 2.739 108 S HA 0.867 5.337 4.470 0.001 0.000 0.306 108 S C -0.728 174.225 174.600 0.589 0.000 1.115 108 S CA -0.817 57.620 58.200 0.395 0.000 0.985 108 S CB 2.819 66.196 63.200 0.296 0.000 1.133 108 S HN 0.419 nan 8.310 nan 0.000 0.541 109 L N 0.301 121.818 121.223 0.491 0.000 2.436 109 L HA 0.669 5.010 4.340 0.001 0.000 0.268 109 L C -1.092 175.855 176.870 0.128 0.000 0.974 109 L CA -0.150 54.853 54.840 0.272 0.000 0.826 109 L CB 1.834 44.034 42.059 0.234 0.000 1.291 109 L HN 0.975 nan 8.230 nan 0.000 0.406 110 E N 3.649 123.866 120.200 0.029 0.000 2.260 110 E HA 0.546 4.897 4.350 0.001 0.000 0.266 110 E C 0.203 176.775 176.600 -0.046 0.000 0.887 110 E CA 0.145 56.548 56.400 0.004 0.000 0.777 110 E CB 1.491 31.198 29.700 0.012 0.000 1.205 110 E HN 1.019 nan 8.360 nan 0.000 0.414 111 G N 4.789 113.561 108.800 -0.046 0.000 2.583 111 G HA2 -0.358 3.602 3.960 0.001 0.000 0.292 111 G HA3 -0.358 3.602 3.960 0.001 0.000 0.292 111 G C 0.411 175.239 174.900 -0.120 0.000 1.203 111 G CA 0.593 45.657 45.100 -0.059 0.000 0.987 111 G HN 0.761 nan 8.290 nan 0.000 0.554 112 D N -0.108 120.225 120.400 -0.112 0.000 2.325 112 D HA 0.266 4.907 4.640 0.001 0.000 0.225 112 D C 0.570 176.733 176.300 -0.228 0.000 1.096 112 D CA 0.570 54.474 54.000 -0.160 0.000 0.844 112 D CB -0.352 40.406 40.800 -0.070 0.000 0.925 112 D HN 0.647 nan 8.370 nan 0.000 0.513 113 C N 1.079 120.248 119.300 -0.219 0.000 2.340 113 C HA 0.570 5.030 4.460 0.001 0.000 0.323 113 C C -0.770 174.129 174.990 -0.151 0.000 1.260 113 C CA -1.014 57.925 59.018 -0.131 0.000 1.464 113 C CB -0.875 26.872 27.740 0.011 0.000 2.156 113 C HN 0.125 nan 8.230 nan 0.000 0.476 114 F N 5.333 125.372 119.950 0.148 0.000 2.427 114 F HA 0.398 4.938 4.527 0.021 0.000 0.352 114 F C 0.078 176.035 175.800 0.260 0.000 1.100 114 F CA -0.241 57.869 58.000 0.183 0.000 1.191 114 F CB 0.398 39.502 39.000 0.174 0.000 1.128 114 F HN 0.570 nan 8.300 nan 0.000 0.533 115 F N 4.274 124.401 119.950 0.295 0.000 2.404 115 F HA 0.407 4.945 4.527 0.019 0.000 0.354 115 F C -0.623 175.291 175.800 0.189 0.000 1.122 115 F CA -0.821 57.299 58.000 0.200 0.000 1.080 115 F CB 0.814 39.892 39.000 0.130 0.000 1.131 115 F HN 0.442 nan 8.300 nan 0.000 0.471 116 Q N 5.106 124.601 119.800 -0.508 0.000 2.381 116 Q HA 0.252 4.593 4.340 0.001 0.000 0.263 116 Q C -1.126 174.467 176.000 -0.677 0.000 1.030 116 Q CA -0.825 54.736 55.803 -0.403 0.000 0.772 116 Q CB 1.352 30.046 28.738 -0.074 0.000 1.232 116 Q HN 0.471 nan 8.270 nan 0.000 0.476 117 N N 2.453 120.749 118.700 -0.674 0.000 2.457 117 N HA 0.309 5.050 4.740 0.001 0.000 0.250 117 N C -1.498 173.857 175.510 -0.258 0.000 0.982 117 N CA -0.313 52.460 53.050 -0.461 0.000 0.941 117 N CB 1.330 39.646 38.487 -0.285 0.000 1.120 117 N HN 0.276 nan 8.380 nan 0.000 0.505 118 V N 3.764 123.579 119.914 -0.165 0.000 2.540 118 V HA 0.529 4.649 4.120 0.001 0.000 0.302 118 V C -0.097 175.948 176.094 -0.082 0.000 1.035 118 V CA -0.864 61.343 62.300 -0.155 0.000 0.873 118 V CB 1.580 33.358 31.823 -0.074 0.000 0.992 118 V HN 0.437 nan 8.190 nan 0.000 0.428 119 R N 3.407 123.844 120.500 -0.105 0.000 2.343 119 R HA 0.597 4.938 4.340 0.001 0.000 0.320 119 R C -1.242 175.054 176.300 -0.006 0.000 0.956 119 R CA -0.228 55.835 56.100 -0.061 0.000 0.836 119 R CB 1.362 31.607 30.300 -0.091 0.000 1.151 119 R HN 0.678 nan 8.270 nan 0.000 0.450 120 F N 2.273 122.157 119.950 -0.110 0.000 2.477 120 F HA 0.463 4.967 4.527 -0.038 0.000 0.335 120 F C -0.510 175.266 175.800 -0.040 0.000 1.130 120 F CA -0.706 57.273 58.000 -0.035 0.000 0.948 120 F CB 1.217 40.253 39.000 0.060 0.000 1.154 120 F HN 0.207 nan 8.300 nan 0.000 0.439 121 K N 4.569 124.871 120.400 -0.163 0.000 2.413 121 K HA 0.670 4.990 4.320 0.001 0.000 0.257 121 K C -0.794 175.757 176.600 -0.081 0.000 0.946 121 K CA -0.710 55.552 56.287 -0.041 0.000 0.823 121 K CB 1.619 34.076 32.500 -0.071 0.000 1.109 121 K HN 0.820 nan 8.250 nan 0.000 0.427 122 G N 1.911 110.801 108.800 0.150 0.000 2.470 122 G HA2 0.532 4.492 3.960 0.001 0.000 0.320 122 G HA3 0.532 4.492 3.960 0.001 0.000 0.320 122 G C -0.840 174.148 174.900 0.147 0.000 1.245 122 G CA -0.509 44.734 45.100 0.239 0.000 0.935 122 G HN 0.582 nan 8.290 nan 0.000 0.476 123 T N -0.643 113.901 114.554 -0.016 0.000 2.903 123 T HA 0.524 4.875 4.350 0.001 0.000 0.299 123 T C 0.244 174.802 174.700 -0.237 0.000 1.093 123 T CA -0.694 61.370 62.100 -0.059 0.000 1.002 123 T CB 1.902 70.735 68.868 -0.058 0.000 1.127 123 T HN 0.817 nan 8.240 nan 0.000 0.488 124 N N -0.724 117.904 118.700 -0.120 0.000 2.829 124 N HA -0.154 4.587 4.740 0.001 0.000 0.250 124 N C -1.117 174.287 175.510 -0.177 0.000 1.090 124 N CA 0.324 53.295 53.050 -0.133 0.000 0.781 124 N CB -1.973 36.430 38.487 -0.140 0.000 1.124 124 N HN 0.655 nan 8.380 nan 0.000 0.559 125 F N 0.913 120.859 119.950 -0.008 0.000 2.495 125 F HA 0.323 4.847 4.527 -0.005 0.000 0.365 125 F C -1.263 174.524 175.800 -0.022 0.000 1.090 125 F CA -1.476 56.507 58.000 -0.028 0.000 1.235 125 F CB 0.252 39.204 39.000 -0.078 0.000 1.119 125 F HN -0.023 nan 8.300 nan 0.000 0.562 126 P HA 0.079 nan 4.420 nan 0.000 0.268 126 P C -2.072 175.261 177.300 0.055 0.000 1.205 126 P CA -1.036 62.109 63.100 0.075 0.000 0.771 126 P CB 0.380 32.111 31.700 0.052 0.000 0.858 127 P HA -0.158 nan 4.420 nan 0.000 0.219 127 P C 0.819 178.112 177.300 -0.012 0.000 1.146 127 P CA 1.422 64.531 63.100 0.014 0.000 0.808 127 P CB -0.193 31.515 31.700 0.014 0.000 0.779 128 N N -1.057 117.633 118.700 -0.017 0.000 2.336 128 N HA 0.041 4.782 4.740 0.001 0.000 0.189 128 N C 0.950 176.418 175.510 -0.070 0.000 1.113 128 N CA 0.192 53.220 53.050 -0.037 0.000 0.858 128 N CB -0.643 37.829 38.487 -0.025 0.000 0.970 128 N HN -0.036 nan 8.380 nan 0.000 0.471 129 G N 1.557 110.310 108.800 -0.078 0.000 2.606 129 G HA2 0.263 4.224 3.960 0.001 0.000 0.252 129 G HA3 0.263 4.224 3.960 0.001 0.000 0.252 129 G C -1.590 173.165 174.900 -0.243 0.000 1.206 129 G CA -0.910 44.092 45.100 -0.163 0.000 0.861 129 G HN 0.015 nan 8.290 nan 0.000 0.561 130 P HA -0.051 nan 4.420 nan 0.000 0.221 130 P C 1.912 179.010 177.300 -0.337 0.000 1.150 130 P CA 0.172 63.044 63.100 -0.381 0.000 0.800 130 P CB 0.160 31.543 31.700 -0.528 0.000 0.787 131 V N -0.519 119.160 119.914 -0.391 0.000 2.244 131 V HA -0.209 3.911 4.120 0.001 0.000 0.244 131 V C 2.358 178.291 176.094 -0.267 0.000 1.042 131 V CA 1.749 63.810 62.300 -0.399 0.000 1.006 131 V CB -1.033 30.316 31.823 -0.789 0.000 0.641 131 V HN 0.063 nan 8.190 nan 0.000 0.446 132 M N -0.645 118.833 119.600 -0.203 0.000 2.319 132 M HA -0.051 4.430 4.480 0.001 0.000 0.265 132 M C 1.925 178.166 176.300 -0.099 0.000 1.068 132 M CA 1.262 56.501 55.300 -0.102 0.000 1.118 132 M CB -1.024 31.552 32.600 -0.041 0.000 1.395 132 M HN 0.327 nan 8.290 nan 0.000 0.435 133 Q N 0.796 120.523 119.800 -0.122 0.000 2.403 133 Q HA 0.082 4.422 4.340 0.001 0.000 0.203 133 Q C -0.057 175.872 176.000 -0.118 0.000 0.932 133 Q CA 0.096 55.835 55.803 -0.107 0.000 0.945 133 Q CB -0.010 28.666 28.738 -0.104 0.000 1.045 133 Q HN 0.466 nan 8.270 nan 0.000 0.511 134 K N 0.736 121.048 120.400 -0.147 0.000 3.257 134 K HA -0.167 4.153 4.320 0.001 0.000 0.270 134 K C 0.249 176.767 176.600 -0.136 0.000 0.984 134 K CA 0.304 56.497 56.287 -0.157 0.000 0.739 134 K CB -0.509 31.906 32.500 -0.142 0.000 1.351 134 K HN -0.018 nan 8.250 nan 0.000 0.463 135 K N 0.104 120.412 120.400 -0.153 0.000 2.399 135 K HA 0.028 4.349 4.320 0.001 0.000 0.204 135 K C 0.560 177.082 176.600 -0.131 0.000 1.023 135 K CA 0.423 56.632 56.287 -0.131 0.000 1.127 135 K CB 0.838 33.256 32.500 -0.137 0.000 0.856 135 K HN 0.542 nan 8.250 nan 0.000 0.514 136 T N -2.039 112.426 114.554 -0.149 0.000 2.909 136 T HA 0.411 4.761 4.350 0.001 0.000 0.289 136 T C 1.376 176.009 174.700 -0.112 0.000 1.005 136 T CA -0.604 61.411 62.100 -0.141 0.000 1.084 136 T CB 1.299 70.052 68.868 -0.192 0.000 0.975 136 T HN -0.061 nan 8.240 nan 0.000 0.509 137 L N 0.930 122.100 121.223 -0.087 0.000 2.349 137 L HA 0.404 4.745 4.340 0.001 0.000 0.200 137 L C 0.900 177.754 176.870 -0.027 0.000 1.064 137 L CA 0.181 54.995 54.840 -0.043 0.000 0.821 137 L CB -0.119 41.925 42.059 -0.026 0.000 1.027 137 L HN 0.857 nan 8.230 nan 0.000 0.476 138 K N -1.914 118.458 120.400 -0.046 0.000 2.685 138 K HA 0.194 4.514 4.320 0.001 0.000 0.290 138 K C -2.046 174.536 176.600 -0.030 0.000 1.018 138 K CA -0.846 55.440 56.287 -0.003 0.000 0.860 138 K CB 0.326 32.878 32.500 0.088 0.000 1.498 138 K HN -0.200 nan 8.250 nan 0.000 0.390 139 W N 2.087 123.450 121.300 0.106 0.000 2.216 139 W HA 0.170 4.882 4.660 0.087 0.000 0.326 139 W C 0.489 177.048 176.519 0.068 0.000 1.319 139 W CA -0.106 57.287 57.345 0.080 0.000 1.213 139 W CB 0.606 30.090 29.460 0.041 0.000 1.171 139 W HN 0.321 nan 8.180 nan 0.000 0.557 140 E N 3.554 123.946 120.200 0.321 0.000 2.404 140 E HA 0.076 4.426 4.350 0.001 0.000 0.261 140 E C -1.779 174.909 176.600 0.147 0.000 1.074 140 E CA -1.439 55.078 56.400 0.195 0.000 0.917 140 E CB -0.311 29.463 29.700 0.123 0.000 0.965 140 E HN 0.053 nan 8.360 nan 0.000 0.433 141 P HA 0.008 nan 4.420 nan 0.000 0.271 141 P C -0.529 176.779 177.300 0.013 0.000 1.233 141 P CA -0.032 63.105 63.100 0.061 0.000 0.789 141 P CB 0.554 32.284 31.700 0.049 0.000 0.951 142 S N -1.376 114.324 115.700 0.000 0.000 2.651 142 S HA 0.705 5.175 4.470 0.001 0.000 0.279 142 S C -1.075 173.534 174.600 0.014 0.000 1.148 142 S CA -0.636 57.541 58.200 -0.038 0.000 0.837 142 S CB 1.275 64.377 63.200 -0.162 0.000 1.138 142 S HN 0.279 nan 8.310 nan 0.000 0.478 143 T N 1.372 115.928 114.554 0.003 0.000 2.840 143 T HA 0.482 4.833 4.350 0.001 0.000 0.287 143 T C -1.071 173.678 174.700 0.082 0.000 0.991 143 T CA -0.449 61.682 62.100 0.051 0.000 0.964 143 T CB 1.312 70.190 68.868 0.017 0.000 0.954 143 T HN 0.729 nan 8.240 nan 0.000 0.438 144 E N 2.780 123.057 120.200 0.129 0.000 2.197 144 E HA 0.316 4.666 4.350 0.001 0.000 0.281 144 E C -0.488 176.148 176.600 0.060 0.000 0.995 144 E CA -0.738 55.717 56.400 0.091 0.000 0.808 144 E CB 0.802 30.600 29.700 0.163 0.000 1.093 144 E HN 0.357 nan 8.360 nan 0.000 0.394 145 K N 5.029 125.436 120.400 0.011 0.000 2.211 145 K HA 0.305 4.626 4.320 0.001 0.000 0.275 145 K C -1.255 175.247 176.600 -0.164 0.000 1.024 145 K CA -0.571 55.623 56.287 -0.155 0.000 0.887 145 K CB 0.550 32.995 32.500 -0.092 0.000 1.084 145 K HN 0.448 nan 8.250 nan 0.000 0.463 146 L N 5.379 126.395 121.223 -0.344 0.000 2.346 146 L HA 0.466 4.806 4.340 0.001 0.000 0.276 146 L C -0.167 176.619 176.870 -0.141 0.000 1.006 146 L CA -0.660 54.028 54.840 -0.252 0.000 0.817 146 L CB 1.590 43.376 42.059 -0.455 0.000 1.272 146 L HN 0.752 nan 8.230 nan 0.000 0.421 147 H N 1.089 120.062 119.070 -0.161 0.000 3.008 147 H HA 0.628 5.185 4.556 0.001 0.000 0.354 147 H C -1.475 173.803 175.328 -0.084 0.000 1.252 147 H CA -1.019 54.964 56.048 -0.108 0.000 1.117 147 H CB 1.226 30.925 29.762 -0.104 0.000 1.857 147 H HN 0.246 nan 8.280 nan 0.000 0.547 148 V N 1.888 121.728 119.914 -0.122 0.000 2.465 148 V HA 0.426 4.547 4.120 0.001 0.000 0.279 148 V C 0.267 176.282 176.094 -0.131 0.000 1.045 148 V CA -0.358 61.838 62.300 -0.173 0.000 0.938 148 V CB 0.838 32.620 31.823 -0.068 0.000 0.986 148 V HN 0.766 nan 8.190 nan 0.000 0.467 149 R N 3.296 123.688 120.500 -0.181 0.000 2.564 149 R HA 0.403 4.744 4.340 0.001 0.000 0.284 149 R C -0.500 175.765 176.300 -0.058 0.000 1.031 149 R CA -0.443 55.612 56.100 -0.075 0.000 0.904 149 R CB 0.873 31.135 30.300 -0.063 0.000 1.199 149 R HN 0.704 nan 8.270 nan 0.000 0.443 150 D N 3.611 123.997 120.400 -0.023 0.000 2.733 150 D HA -0.203 4.437 4.640 0.001 0.000 0.232 150 D C 0.639 176.929 176.300 -0.017 0.000 1.161 150 D CA 2.213 56.203 54.000 -0.017 0.000 0.653 150 D CB -1.047 39.743 40.800 -0.015 0.000 1.052 150 D HN 1.091 nan 8.370 nan 0.000 0.424 151 G N -1.603 107.184 108.800 -0.021 0.000 2.159 151 G HA2 -0.304 3.656 3.960 0.001 0.000 0.256 151 G HA3 -0.304 3.656 3.960 0.001 0.000 0.256 151 G C 0.258 175.160 174.900 0.004 0.000 0.977 151 G CA 0.531 45.628 45.100 -0.004 0.000 0.652 151 G HN 0.505 nan 8.290 nan 0.000 0.531 152 L N -0.602 120.597 121.223 -0.041 0.000 2.319 152 L HA 0.797 5.138 4.340 0.001 0.000 0.267 152 L C 0.089 176.829 176.870 -0.216 0.000 1.011 152 L CA -1.431 53.368 54.840 -0.067 0.000 0.818 152 L CB 1.678 43.720 42.059 -0.029 0.000 1.316 152 L HN 0.068 nan 8.230 nan 0.000 0.432 153 L N 1.883 122.871 121.223 -0.392 0.000 2.276 153 L HA 0.508 4.849 4.340 0.001 0.000 0.286 153 L C -0.646 176.122 176.870 -0.171 0.000 1.061 153 L CA -0.011 54.562 54.840 -0.445 0.000 0.807 153 L CB 1.395 42.895 42.059 -0.932 0.000 1.177 153 L HN 0.229 nan 8.230 nan 0.000 0.429 154 V N 4.429 124.187 119.914 -0.260 0.000 2.555 154 V HA 0.818 4.939 4.120 0.001 0.000 0.302 154 V C 0.434 176.484 176.094 -0.073 0.000 1.038 154 V CA -0.407 61.764 62.300 -0.215 0.000 0.887 154 V CB 1.455 33.022 31.823 -0.426 0.000 0.991 154 V HN 0.903 nan 8.190 nan 0.000 0.434 155 G N 2.685 111.522 108.800 0.063 0.000 2.530 155 G HA2 0.648 4.609 3.960 0.001 0.000 0.316 155 G HA3 0.648 4.609 3.960 0.001 0.000 0.316 155 G C -1.074 173.862 174.900 0.060 0.000 1.298 155 G CA -0.635 44.532 45.100 0.112 0.000 0.948 155 G HN 0.683 nan 8.290 nan 0.000 0.486 156 N N 0.148 118.881 118.700 0.056 0.000 2.314 156 N HA 0.719 5.460 4.740 0.001 0.000 0.304 156 N C -0.803 174.717 175.510 0.018 0.000 1.073 156 N CA -0.542 52.532 53.050 0.039 0.000 0.822 156 N CB 2.446 40.955 38.487 0.036 0.000 1.280 156 N HN 0.418 nan 8.380 nan 0.000 0.489 157 I N 0.509 121.078 120.570 -0.000 0.000 2.722 157 I HA 0.343 4.514 4.170 0.001 0.000 0.295 157 I C -0.932 175.125 176.117 -0.100 0.000 1.161 157 I CA -0.981 60.267 61.300 -0.086 0.000 1.032 157 I CB 2.048 39.893 38.000 -0.258 0.000 1.244 157 I HN 0.324 nan 8.210 nan 0.000 0.421 158 N N 6.791 125.429 118.700 -0.104 0.000 2.521 158 N HA 0.364 5.105 4.740 0.001 0.000 0.236 158 N C -0.768 174.651 175.510 -0.152 0.000 1.067 158 N CA -0.326 52.667 53.050 -0.095 0.000 0.939 158 N CB 1.017 39.469 38.487 -0.058 0.000 1.201 158 N HN 0.422 nan 8.380 nan 0.000 0.511 159 M N 1.203 120.679 119.600 -0.207 0.000 2.342 159 M HA 0.531 5.011 4.480 0.001 0.000 0.332 159 M C 0.175 176.519 176.300 0.074 0.000 1.166 159 M CA -0.735 54.437 55.300 -0.213 0.000 1.086 159 M CB 1.456 33.653 32.600 -0.673 0.000 1.541 159 M HN 0.339 nan 8.290 nan 0.000 0.462 160 A N 3.094 126.045 122.820 0.218 0.000 2.422 160 A HA 0.779 5.100 4.320 0.001 0.000 0.302 160 A C -1.265 176.522 177.584 0.338 0.000 1.041 160 A CA -0.694 51.490 52.037 0.245 0.000 0.708 160 A CB 1.257 20.288 19.000 0.053 0.000 1.257 160 A HN 0.806 nan 8.150 nan 0.000 0.414 161 L N 2.482 123.810 121.223 0.176 0.000 2.264 161 L HA 0.343 4.684 4.340 0.001 0.000 0.289 161 L C -0.138 176.817 176.870 0.142 0.000 1.044 161 L CA -0.728 54.102 54.840 -0.017 0.000 0.807 161 L CB 1.297 43.230 42.059 -0.209 0.000 1.192 161 L HN 0.732 nan 8.230 nan 0.000 0.425 162 L N 5.061 126.352 121.223 0.114 0.000 2.499 162 L HA 0.174 4.514 4.340 0.001 0.000 0.273 162 L C -0.435 176.401 176.870 -0.057 0.000 1.195 162 L CA 0.819 55.659 54.840 0.000 0.000 0.882 162 L CB 0.199 42.270 42.059 0.020 0.000 1.133 162 L HN 0.404 nan 8.230 nan 0.000 0.483 163 L N 4.172 125.333 121.223 -0.102 0.000 2.331 163 L HA 0.409 4.750 4.340 0.001 0.000 0.275 163 L C 0.308 177.128 176.870 -0.085 0.000 1.022 163 L CA -0.838 53.951 54.840 -0.085 0.000 0.812 163 L CB 1.592 43.605 42.059 -0.076 0.000 1.257 163 L HN 0.646 nan 8.230 nan 0.000 0.435 164 E N 1.384 121.539 120.200 -0.075 0.000 2.465 164 E HA 0.080 4.431 4.350 0.001 0.000 0.260 164 E C 0.907 177.471 176.600 -0.061 0.000 0.980 164 E CA 0.889 57.252 56.400 -0.061 0.000 0.927 164 E CB 0.394 30.059 29.700 -0.058 0.000 0.934 164 E HN 0.805 nan 8.360 nan 0.000 0.459 165 G N 2.740 111.509 108.800 -0.052 0.000 2.159 165 G HA2 -0.202 3.759 3.960 0.001 0.000 0.256 165 G HA3 -0.202 3.759 3.960 0.001 0.000 0.256 165 G C 0.625 175.492 174.900 -0.055 0.000 0.977 165 G CA 0.154 45.225 45.100 -0.047 0.000 0.652 165 G HN 1.562 nan 8.290 nan 0.000 0.531 166 G N -1.633 107.121 108.800 -0.076 0.000 2.795 166 G HA2 0.511 4.472 3.960 0.001 0.000 0.664 166 G HA3 0.511 4.472 3.960 0.001 0.000 0.664 166 G C 1.143 175.964 174.900 -0.132 0.000 1.381 166 G CA 0.937 45.972 45.100 -0.107 0.000 0.853 166 G HN 2.709 nan 8.290 nan 0.000 0.545 167 G N -0.609 108.065 108.800 -0.211 0.000 2.756 167 G HA2 0.369 4.330 3.960 0.001 0.000 0.678 167 G HA3 0.369 4.330 3.960 0.001 0.000 0.678 167 G C -0.621 174.073 174.900 -0.342 0.000 1.349 167 G CA 0.331 45.313 45.100 -0.196 0.000 0.847 167 G HN 1.841 nan 8.290 nan 0.000 0.548 168 H N -0.896 118.221 119.070 0.079 0.000 2.538 168 H HA 0.514 5.070 4.556 -0.001 0.000 0.353 168 H C -1.157 174.285 175.328 0.189 0.000 1.109 168 H CA -0.419 55.696 56.048 0.112 0.000 1.192 168 H CB 2.027 31.844 29.762 0.092 0.000 1.555 168 H HN 0.591 nan 8.280 nan 0.000 0.518 169 Y N 3.612 124.019 120.300 0.179 0.000 2.342 169 Y HA 0.335 4.887 4.550 0.003 0.000 0.338 169 Y C -1.130 174.916 175.900 0.243 0.000 0.965 169 Y CA -0.865 57.339 58.100 0.173 0.000 1.159 169 Y CB 0.400 38.930 38.460 0.116 0.000 1.157 169 Y HN 0.448 nan 8.280 nan 0.000 0.486 170 L N 6.192 127.433 121.223 0.030 0.000 2.357 170 L HA 0.581 4.922 4.340 0.001 0.000 0.273 170 L C -0.512 176.292 176.870 -0.110 0.000 1.080 170 L CA -0.813 54.026 54.840 -0.001 0.000 0.803 170 L CB 1.428 43.511 42.059 0.040 0.000 1.174 170 L HN 0.744 nan 8.230 nan 0.000 0.443 171 C N 1.489 120.751 119.300 -0.064 0.000 2.701 171 C HA 0.410 4.871 4.460 0.001 0.000 0.336 171 C C -1.191 173.760 174.990 -0.066 0.000 1.123 171 C CA -0.743 58.155 59.018 -0.200 0.000 1.326 171 C CB 1.411 28.944 27.740 -0.344 0.000 1.833 171 C HN 0.737 nan 8.230 nan 0.000 0.473 172 D N 3.834 124.193 120.400 -0.068 0.000 2.232 172 D HA 0.407 5.048 4.640 0.001 0.000 0.242 172 D C -0.778 175.581 176.300 0.099 0.000 1.093 172 D CA 0.158 54.162 54.000 0.008 0.000 0.845 172 D CB 1.001 41.785 40.800 -0.027 0.000 1.124 172 D HN 0.355 nan 8.370 nan 0.000 0.467 173 F N 1.846 121.672 119.950 -0.206 0.000 2.404 173 F HA 0.287 4.753 4.527 -0.102 0.000 0.354 173 F C 0.789 176.495 175.800 -0.158 0.000 1.122 173 F CA -0.702 57.171 58.000 -0.213 0.000 1.080 173 F CB 1.326 40.168 39.000 -0.263 0.000 1.131 173 F HN -0.036 nan 8.300 nan 0.000 0.471 174 K N 2.700 123.064 120.400 -0.059 0.000 2.323 174 K HA 0.596 4.917 4.320 0.001 0.000 0.259 174 K C -1.210 175.300 176.600 -0.149 0.000 0.947 174 K CA -0.335 55.909 56.287 -0.070 0.000 0.819 174 K CB 1.272 33.733 32.500 -0.064 0.000 1.109 174 K HN 0.657 nan 8.250 nan 0.000 0.429 175 T N 2.195 116.635 114.554 -0.189 0.000 2.841 175 T HA 0.298 4.648 4.350 0.001 0.000 0.283 175 T C -0.843 173.601 174.700 -0.426 0.000 1.000 175 T CA -0.602 61.274 62.100 -0.373 0.000 0.977 175 T CB 1.691 70.153 68.868 -0.676 0.000 0.979 175 T HN 0.454 nan 8.240 nan 0.000 0.446 176 T N 3.401 117.752 114.554 -0.337 0.000 2.758 176 T HA 0.475 4.825 4.350 0.001 0.000 0.285 176 T C -0.894 173.692 174.700 -0.190 0.000 0.981 176 T CA -0.482 61.479 62.100 -0.232 0.000 0.965 176 T CB 0.068 68.880 68.868 -0.094 0.000 0.927 176 T HN 0.405 nan 8.240 nan 0.000 0.448 177 Y N 1.979 122.331 120.300 0.087 0.000 2.342 177 Y HA 0.578 5.105 4.550 -0.039 0.000 0.334 177 Y C 0.560 176.567 175.900 0.178 0.000 1.067 177 Y CA -0.993 57.243 58.100 0.227 0.000 1.128 177 Y CB 1.339 39.922 38.460 0.205 0.000 1.200 177 Y HN 0.425 nan 8.280 nan 0.000 0.464 178 K N 2.310 123.027 120.400 0.529 0.000 2.637 178 K HA 0.751 5.071 4.320 0.001 0.000 0.248 178 K C -1.184 175.642 176.600 0.376 0.000 0.971 178 K CA -0.535 55.994 56.287 0.403 0.000 0.858 178 K CB 0.913 33.546 32.500 0.221 0.000 1.170 178 K HN 0.834 nan 8.250 nan 0.000 0.443 179 A N 3.413 126.377 122.820 0.239 0.000 2.386 179 A HA 0.205 4.526 4.320 0.001 0.000 0.248 179 A C 0.252 177.826 177.584 -0.016 0.000 1.082 179 A CA -0.149 51.864 52.037 -0.040 0.000 0.789 179 A CB 0.431 19.153 19.000 -0.464 0.000 1.025 179 A HN 0.911 nan 8.150 nan 0.000 0.490 180 K N 0.020 120.389 120.400 -0.053 0.000 2.444 180 K HA 0.044 4.365 4.320 0.001 0.000 0.193 180 K C 0.365 176.926 176.600 -0.064 0.000 1.024 180 K CA 0.699 56.958 56.287 -0.046 0.000 1.077 180 K CB -0.010 32.459 32.500 -0.051 0.000 0.833 180 K HN 0.763 nan 8.250 nan 0.000 0.517 181 K N -1.692 118.648 120.400 -0.100 0.000 2.439 181 K HA 0.347 4.668 4.320 0.001 0.000 0.260 181 K C -0.742 175.789 176.600 -0.115 0.000 1.032 181 K CA -0.982 55.252 56.287 -0.089 0.000 0.882 181 K CB 1.415 33.866 32.500 -0.082 0.000 1.420 181 K HN -0.324 nan 8.250 nan 0.000 0.455 182 V N 2.164 122.026 119.914 -0.086 0.000 2.521 182 V HA 0.188 4.309 4.120 0.001 0.000 0.286 182 V C 0.117 176.136 176.094 -0.126 0.000 1.034 182 V CA -0.247 62.001 62.300 -0.086 0.000 1.045 182 V CB 0.502 32.296 31.823 -0.048 0.000 0.974 182 V HN 0.571 nan 8.190 nan 0.000 0.480 183 V N 3.230 123.038 119.914 -0.176 0.000 3.001 183 V HA 0.670 4.790 4.120 0.001 0.000 0.314 183 V C -0.323 175.695 176.094 -0.126 0.000 1.099 183 V CA -1.129 61.046 62.300 -0.210 0.000 0.989 183 V CB 1.906 33.475 31.823 -0.422 0.000 1.040 183 V HN 0.915 nan 8.190 nan 0.000 0.434 184 Q N 2.411 122.153 119.800 -0.097 0.000 2.304 184 Q HA 0.589 4.929 4.340 0.001 0.000 0.260 184 Q C -1.027 174.962 176.000 -0.018 0.000 0.965 184 Q CA -0.479 55.298 55.803 -0.042 0.000 0.898 184 Q CB 1.168 29.889 28.738 -0.028 0.000 1.196 184 Q HN 0.745 nan 8.270 nan 0.000 0.402 185 L N 4.697 125.934 121.223 0.024 0.000 2.350 185 L HA 0.465 4.806 4.340 0.001 0.000 0.275 185 L C -1.857 175.035 176.870 0.036 0.000 1.099 185 L CA -2.218 52.657 54.840 0.059 0.000 0.808 185 L CB 0.647 42.739 42.059 0.055 0.000 1.149 185 L HN 0.674 nan 8.230 nan 0.000 0.442 186 P HA 0.213 nan 4.420 nan 0.000 0.279 186 P C -1.145 176.211 177.300 0.094 0.000 1.252 186 P CA -0.638 62.480 63.100 0.030 0.000 0.811 186 P CB 0.881 32.548 31.700 -0.055 0.000 1.035 187 D N -0.297 120.188 120.400 0.141 0.000 2.384 187 D HA 0.256 4.897 4.640 0.001 0.000 0.244 187 D C 0.389 176.841 176.300 0.253 0.000 1.251 187 D CA 0.026 54.125 54.000 0.165 0.000 0.961 187 D CB 0.087 40.992 40.800 0.174 0.000 1.116 187 D HN 0.411 nan 8.370 nan 0.000 0.484 188 A N 1.202 124.120 122.820 0.164 0.000 2.567 188 A HA 0.261 4.582 4.320 0.001 0.000 0.240 188 A C 0.316 177.994 177.584 0.157 0.000 1.053 188 A CA 0.473 52.561 52.037 0.085 0.000 0.755 188 A CB -0.358 18.625 19.000 -0.027 0.000 0.978 188 A HN 0.755 nan 8.150 nan 0.000 0.507 189 H N -0.369 118.577 119.070 -0.207 0.000 2.984 189 H HA 0.727 5.283 4.556 0.001 0.000 0.277 189 H C -1.754 173.229 175.328 -0.574 0.000 1.502 189 H CA -1.231 54.659 56.048 -0.264 0.000 1.195 189 H CB 0.742 30.405 29.762 -0.165 0.000 1.866 189 H HN 0.423 nan 8.280 nan 0.000 0.594 190 F N -0.412 119.494 119.950 -0.073 0.000 2.561 190 F HA 0.573 5.098 4.527 -0.004 0.000 0.321 190 F C -0.286 175.407 175.800 -0.177 0.000 1.065 190 F CA -1.080 56.834 58.000 -0.143 0.000 0.934 190 F CB 2.534 41.491 39.000 -0.072 0.000 1.215 190 F HN 0.230 nan 8.300 nan 0.000 0.471 191 V N 1.888 121.783 119.914 -0.033 0.000 2.443 191 V HA 0.300 4.421 4.120 0.001 0.000 0.293 191 V C -0.958 174.996 176.094 -0.233 0.000 1.021 191 V CA -0.871 61.306 62.300 -0.205 0.000 0.848 191 V CB 1.597 33.233 31.823 -0.311 0.000 0.998 191 V HN 0.604 nan 8.190 nan 0.000 0.424 192 D N 3.429 123.684 120.400 -0.241 0.000 2.302 192 D HA 0.421 5.061 4.640 0.001 0.000 0.248 192 D C -0.242 175.867 176.300 -0.319 0.000 1.094 192 D CA 0.078 53.961 54.000 -0.194 0.000 0.897 192 D CB 0.808 41.516 40.800 -0.154 0.000 1.200 192 D HN 0.514 nan 8.370 nan 0.000 0.429 193 H N 1.161 120.169 119.070 -0.103 0.000 2.747 193 H HA 0.537 5.114 4.556 0.035 0.000 0.371 193 H C -0.344 174.951 175.328 -0.056 0.000 1.161 193 H CA -0.674 55.319 56.048 -0.092 0.000 1.167 193 H CB 2.693 32.381 29.762 -0.123 0.000 1.732 193 H HN 0.223 nan 8.280 nan 0.000 0.544 194 R N 2.352 122.935 120.500 0.138 0.000 2.531 194 R HA 0.335 4.676 4.340 0.001 0.000 0.293 194 R C -1.720 174.688 176.300 0.181 0.000 1.124 194 R CA -0.432 55.758 56.100 0.151 0.000 0.945 194 R CB 1.508 31.905 30.300 0.162 0.000 1.195 194 R HN 0.630 nan 8.270 nan 0.000 0.433 195 I N 2.991 123.662 120.570 0.168 0.000 2.493 195 I HA 0.434 4.605 4.170 0.001 0.000 0.298 195 I C -1.035 175.243 176.117 0.268 0.000 0.998 195 I CA -0.451 60.963 61.300 0.190 0.000 1.137 195 I CB 1.606 39.679 38.000 0.122 0.000 1.310 195 I HN 0.704 nan 8.210 nan 0.000 0.445 196 E N 6.995 127.375 120.200 0.299 0.000 2.304 196 E HA 0.386 4.736 4.350 0.001 0.000 0.277 196 E C -1.224 175.518 176.600 0.237 0.000 0.898 196 E CA -0.658 55.900 56.400 0.263 0.000 0.764 196 E CB 2.648 32.488 29.700 0.233 0.000 1.216 196 E HN 0.501 nan 8.360 nan 0.000 0.419 197 I N 4.224 124.913 120.570 0.197 0.000 2.452 197 I HA -0.009 4.161 4.170 0.001 0.000 0.287 197 I C 1.126 177.302 176.117 0.098 0.000 1.079 197 I CA 0.251 61.643 61.300 0.154 0.000 1.387 197 I CB 0.480 38.579 38.000 0.164 0.000 1.404 197 I HN 0.545 nan 8.210 nan 0.000 0.522 198 L N 6.172 127.438 121.223 0.071 0.000 2.416 198 L HA 0.320 4.661 4.340 0.001 0.000 0.216 198 L C 0.992 177.855 176.870 -0.012 0.000 1.098 198 L CA 0.062 54.914 54.840 0.019 0.000 0.840 198 L CB -0.231 41.833 42.059 0.007 0.000 0.981 198 L HN 0.762 nan 8.230 nan 0.000 0.462 199 G N 0.159 108.945 108.800 -0.023 0.000 2.579 199 G HA2 0.443 4.403 3.960 0.001 0.000 0.292 199 G HA3 0.443 4.403 3.960 0.001 0.000 0.292 199 G C -1.982 172.842 174.900 -0.127 0.000 1.484 199 G CA -0.582 44.474 45.100 -0.072 0.000 0.813 199 G HN 0.251 nan 8.290 nan 0.000 0.515 200 N N -0.554 118.017 118.700 -0.214 0.000 2.745 200 N HA 0.511 5.252 4.740 0.001 0.000 0.256 200 N C -1.253 174.038 175.510 -0.365 0.000 1.268 200 N CA -0.952 51.883 53.050 -0.358 0.000 0.887 200 N CB 1.983 40.071 38.487 -0.664 0.000 1.575 200 N HN 0.591 nan 8.380 nan 0.000 0.496 201 D N -0.372 119.823 120.400 -0.341 0.000 2.377 201 D HA 0.160 4.801 4.640 0.001 0.000 0.245 201 D C 1.148 177.213 176.300 -0.392 0.000 1.196 201 D CA -0.176 53.656 54.000 -0.281 0.000 0.962 201 D CB 0.734 41.428 40.800 -0.177 0.000 1.127 201 D HN 0.626 nan 8.370 nan 0.000 0.471 202 S N -0.204 115.338 115.700 -0.264 0.000 2.383 202 S HA -0.238 4.233 4.470 0.001 0.000 0.229 202 S C 1.029 175.504 174.600 -0.207 0.000 1.030 202 S CA 1.234 59.291 58.200 -0.238 0.000 1.002 202 S CB -0.349 62.773 63.200 -0.130 0.000 0.829 202 S HN 0.514 nan 8.310 nan 0.000 0.467 203 D N -0.085 120.227 120.400 -0.147 0.000 2.340 203 D HA 0.173 4.814 4.640 0.001 0.000 0.220 203 D C -0.389 175.945 176.300 0.056 0.000 1.039 203 D CA 0.048 54.029 54.000 -0.031 0.000 0.866 203 D CB -0.267 40.508 40.800 -0.040 0.000 0.913 203 D HN 0.533 nan 8.370 nan 0.000 0.523 204 Y N -0.468 119.723 120.300 -0.182 0.000 4.177 204 Y HA -0.292 4.259 4.550 0.001 0.000 0.227 204 Y C 1.410 177.172 175.900 -0.230 0.000 1.154 204 Y CA 0.200 58.122 58.100 -0.297 0.000 1.887 204 Y CB -2.277 35.968 38.460 -0.359 0.000 1.594 204 Y HN 0.106 nan 8.280 nan 0.000 0.668 205 N N 0.687 119.351 118.700 -0.060 0.000 2.244 205 N HA -0.051 4.689 4.740 0.001 0.000 0.183 205 N C 0.328 175.820 175.510 -0.030 0.000 1.016 205 N CA 1.305 54.345 53.050 -0.017 0.000 0.866 205 N CB 0.086 38.561 38.487 -0.019 0.000 0.980 205 N HN 0.478 nan 8.380 nan 0.000 0.430 206 K N 0.699 121.042 120.400 -0.094 0.000 2.376 206 K HA 0.531 4.852 4.320 0.001 0.000 0.257 206 K C -1.186 175.317 176.600 -0.160 0.000 0.939 206 K CA -0.411 55.824 56.287 -0.086 0.000 0.809 206 K CB 3.010 35.469 32.500 -0.069 0.000 1.121 206 K HN -0.289 nan 8.250 nan 0.000 0.425 207 V N 2.995 122.831 119.914 -0.130 0.000 2.623 207 V HA 0.280 4.401 4.120 0.001 0.000 0.304 207 V C -0.731 175.340 176.094 -0.040 0.000 1.054 207 V CA -0.946 61.256 62.300 -0.163 0.000 0.882 207 V CB 1.892 33.493 31.823 -0.371 0.000 1.002 207 V HN 0.645 nan 8.190 nan 0.000 0.424 208 K N 4.232 124.617 120.400 -0.025 0.000 2.234 208 K HA 0.685 5.005 4.320 0.001 0.000 0.277 208 K C -1.332 175.310 176.600 0.071 0.000 1.038 208 K CA -0.479 55.824 56.287 0.026 0.000 0.888 208 K CB 1.219 33.727 32.500 0.013 0.000 1.091 208 K HN 0.519 nan 8.250 nan 0.000 0.467 209 L N 5.119 126.408 121.223 0.111 0.000 2.354 209 L HA 0.534 4.875 4.340 0.001 0.000 0.269 209 L C -1.800 175.185 176.870 0.192 0.000 1.005 209 L CA -0.676 54.261 54.840 0.162 0.000 0.819 209 L CB 1.534 43.700 42.059 0.177 0.000 1.311 209 L HN 0.700 nan 8.230 nan 0.000 0.423 210 Y N 2.846 123.185 120.300 0.065 0.000 2.492 210 Y HA 0.625 5.187 4.550 0.020 0.000 0.346 210 Y C -1.254 174.687 175.900 0.067 0.000 0.997 210 Y CA -0.502 57.623 58.100 0.042 0.000 1.025 210 Y CB 1.550 40.032 38.460 0.038 0.000 1.263 210 Y HN 0.737 nan 8.280 nan 0.000 0.454 211 E N 4.182 123.996 120.200 -0.643 0.000 2.340 211 E HA 0.268 4.619 4.350 0.001 0.000 0.273 211 E C -2.069 174.144 176.600 -0.645 0.000 0.891 211 E CA -0.850 55.288 56.400 -0.437 0.000 0.757 211 E CB 1.883 31.497 29.700 -0.144 0.000 1.231 211 E HN 0.940 nan 8.360 nan 0.000 0.439 212 H N 1.126 119.995 119.070 -0.336 0.000 2.589 212 H HA 0.743 5.295 4.556 -0.007 0.000 0.351 212 H C -1.649 173.628 175.328 -0.086 0.000 1.074 212 H CA -0.659 55.286 56.048 -0.171 0.000 1.203 212 H CB 1.735 31.512 29.762 0.024 0.000 1.558 212 H HN 0.518 nan 8.280 nan 0.000 0.522 213 A N 4.212 127.135 122.820 0.170 0.000 2.517 213 A HA 0.560 4.881 4.320 0.001 0.000 0.297 213 A C -1.731 175.800 177.584 -0.089 0.000 1.050 213 A CA -0.512 51.461 52.037 -0.107 0.000 0.694 213 A CB 1.553 20.415 19.000 -0.230 0.000 1.277 213 A HN 0.424 nan 8.150 nan 0.000 0.400 214 V N 1.297 121.084 119.914 -0.212 0.000 2.623 214 V HA 0.718 4.839 4.120 0.001 0.000 0.304 214 V C 0.450 176.380 176.094 -0.273 0.000 1.054 214 V CA -0.272 61.920 62.300 -0.180 0.000 0.882 214 V CB 1.557 33.294 31.823 -0.143 0.000 1.002 214 V HN 1.534 nan 8.190 nan 0.000 0.424 215 A N 5.395 127.973 122.820 -0.404 0.000 2.302 215 A HA 1.009 5.330 4.320 0.001 0.000 0.285 215 A C 0.052 177.445 177.584 -0.318 0.000 1.105 215 A CA -0.400 51.336 52.037 -0.502 0.000 0.816 215 A CB 0.815 19.036 19.000 -1.299 0.000 1.067 215 A HN 1.097 nan 8.150 nan 0.000 0.489 216 R N -0.311 120.079 120.500 -0.184 0.000 2.728 216 R HA 0.517 4.858 4.340 0.001 0.000 0.274 216 R C -1.752 174.550 176.300 0.004 0.000 1.032 216 R CA -0.865 55.164 56.100 -0.118 0.000 0.866 216 R CB 0.341 30.618 30.300 -0.039 0.000 1.263 216 R HN 0.480 nan 8.270 nan 0.000 0.475 217 Y N 0.223 120.630 120.300 0.177 0.000 2.356 217 Y HA 0.370 4.923 4.550 0.005 0.000 0.341 217 Y C 1.293 177.314 175.900 0.201 0.000 1.343 217 Y CA -0.454 57.809 58.100 0.270 0.000 1.570 217 Y CB 0.751 39.313 38.460 0.169 0.000 1.558 217 Y HN 0.677 nan 8.280 nan 0.000 0.557 218 S N 2.397 118.337 115.700 0.399 0.000 2.558 218 S HA 0.033 4.504 4.470 0.001 0.000 0.288 218 S C -1.480 173.160 174.600 0.066 0.000 1.318 218 S CA -1.039 57.207 58.200 0.077 0.000 1.056 218 S CB 0.110 63.372 63.200 0.103 0.000 0.853 218 S HN 0.511 nan 8.310 nan 0.000 0.505 219 P HA 0.200 nan 4.420 nan 0.000 0.249 219 P C -0.463 176.841 177.300 0.007 0.000 1.229 219 P CA 0.238 63.340 63.100 0.002 0.000 0.788 219 P CB -0.004 31.676 31.700 -0.033 0.000 1.072 220 L N 1.522 122.748 121.223 0.005 0.000 2.282 220 L HA 0.430 4.770 4.340 0.001 0.000 0.288 220 L C -2.176 174.710 176.870 0.026 0.000 1.033 220 L CA -2.288 52.557 54.840 0.008 0.000 0.807 220 L CB 0.689 42.745 42.059 -0.004 0.000 1.209 220 L HN -0.240 nan 8.230 nan 0.000 0.423 221 P HA 0.069 nan 4.420 nan 0.000 0.271 221 P C -0.209 177.113 177.300 0.038 0.000 1.220 221 P CA -0.145 62.973 63.100 0.030 0.000 0.768 221 P CB 0.992 32.707 31.700 0.025 0.000 0.848 222 S N 2.126 117.855 115.700 0.049 0.000 2.560 222 S HA -0.009 4.462 4.470 0.001 0.000 0.284 222 S C 1.001 175.638 174.600 0.061 0.000 1.327 222 S CA -0.223 58.025 58.200 0.079 0.000 1.055 222 S CB 0.168 63.456 63.200 0.146 0.000 0.868 222 S HN 0.284 nan 8.310 nan 0.000 0.506 223 Q N 2.300 122.143 119.800 0.071 0.000 2.392 223 Q HA 0.215 4.556 4.340 0.001 0.000 0.203 223 Q C -0.329 175.721 176.000 0.083 0.000 0.917 223 Q CA 0.337 56.178 55.803 0.063 0.000 0.939 223 Q CB 0.429 29.198 28.738 0.051 0.000 1.063 223 Q HN 0.512 nan 8.270 nan 0.000 0.516 224 V N 0.578 120.559 119.914 0.112 0.000 2.483 224 V HA 0.252 4.373 4.120 0.001 0.000 0.297 224 V C -0.815 175.363 176.094 0.140 0.000 1.027 224 V CA -1.327 61.063 62.300 0.149 0.000 0.855 224 V CB 1.592 33.512 31.823 0.161 0.000 0.995 224 V HN 0.261 nan 8.190 nan 0.000 0.424 225 W N 6.253 127.538 121.300 -0.025 0.000 2.210 225 W HA 0.498 5.159 4.660 0.003 0.000 0.330 225 W C 0.142 176.631 176.519 -0.050 0.000 1.334 225 W CA 0.604 57.869 57.345 -0.134 0.000 1.227 225 W CB 0.237 29.650 29.460 -0.079 0.000 1.178 225 W HN 0.842 nan 8.180 nan 0.000 0.560 226 H N 2.197 120.633 119.070 -1.056 0.000 2.996 226 H HA 0.467 5.024 4.556 0.001 0.000 0.368 226 H C -1.712 172.751 175.328 -1.442 0.000 1.185 226 H CA -1.254 54.122 56.048 -1.120 0.000 1.160 226 H CB 1.515 31.000 29.762 -0.462 0.000 1.820 226 H HN 0.500 nan 8.280 nan 0.000 0.547 227 H N 1.013 119.383 119.070 -1.166 0.000 2.782 227 H HA 0.595 5.151 4.556 0.001 0.000 0.347 227 H C -1.575 173.687 175.328 -0.110 0.000 1.038 227 H CA -0.371 55.382 56.048 -0.491 0.000 1.255 227 H CB 1.145 30.777 29.762 -0.217 0.000 1.623 227 H HN 0.880 nan 8.280 nan 0.000 0.525 228 H N 0.000 118.620 119.070 -0.751 0.000 2.539 228 H HA 0.000 4.556 4.556 0.001 0.000 0.296 228 H CA 0.000 55.641 56.048 -0.678 0.000 1.023 228 H CB 0.000 29.581 29.762 -0.301 0.000 1.292 228 H HN 0.000 nan 8.280 nan 0.000 0.496