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_H DATA FIRST_RESID 3 DATA SEQUENCE LIKEDMRVKV HMEGNVNGHA FVIEGEGKGK PYEGTQTANL TVKEGAPLPF DATA SEQUENCE SYDILTTAVX XXNRVFTKYP EDIPDYFKQS FPEGYSWERT MTFEDKGICT DATA SEQUENCE IRSDISLEGD CFFQNVRFKG TNFPPNGPVM QKKTLKWEPS TEKLHVRDGL DATA SEQUENCE LVGNINMALL LEGGGHYLCD FKTTYKAKKV VQLPDAHFVD HRIEILGNDS DATA SEQUENCE DYNKVKLYEH AVARYSPLPS QVWHHHHHH 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.890 176.870 0.033 0.000 1.165 3 L CA 0.000 54.868 54.840 0.047 0.000 0.813 3 L CB 0.000 42.097 42.059 0.063 0.000 0.961 4 I N 2.306 122.920 120.570 0.072 0.000 2.396 4 I HA 0.157 4.326 4.170 -0.002 0.000 0.289 4 I C 0.006 176.249 176.117 0.210 0.000 1.056 4 I CA 0.296 61.633 61.300 0.062 0.000 1.365 4 I CB 0.740 38.740 38.000 0.000 0.000 1.407 4 I HN 0.160 nan 8.210 nan 0.000 0.509 5 K N 4.747 125.244 120.400 0.161 0.000 2.245 5 K HA 0.324 4.643 4.320 -0.002 0.000 0.234 5 K C 0.731 177.510 176.600 0.298 0.000 1.021 5 K CA -0.782 55.633 56.287 0.214 0.000 0.898 5 K CB 1.231 33.790 32.500 0.099 0.000 1.163 5 K HN 0.435 nan 8.250 nan 0.000 0.459 6 E N 0.781 121.133 120.200 0.253 0.000 2.153 6 E HA -0.127 4.222 4.350 -0.002 0.000 0.194 6 E C -0.451 176.280 176.600 0.218 0.000 0.988 6 E CA 1.185 57.749 56.400 0.274 0.000 0.811 6 E CB 0.174 29.963 29.700 0.148 0.000 0.746 6 E HN 0.391 nan 8.360 nan 0.000 0.466 7 D N -0.014 120.487 120.400 0.169 0.000 2.502 7 D HA 0.286 4.925 4.640 -0.002 0.000 0.249 7 D C -0.184 176.216 176.300 0.167 0.000 1.092 7 D CA -0.167 53.934 54.000 0.167 0.000 0.839 7 D CB 1.652 42.524 40.800 0.120 0.000 1.264 7 D HN -0.116 nan 8.370 nan 0.000 0.511 8 M N 1.085 120.835 119.600 0.249 0.000 2.658 8 M HA 0.423 4.902 4.480 -0.002 0.000 0.295 8 M C -0.004 176.475 176.300 0.298 0.000 1.248 8 M CA -0.578 54.875 55.300 0.255 0.000 0.843 8 M CB 2.632 35.459 32.600 0.378 0.000 1.749 8 M HN 0.120 nan 8.290 nan 0.000 0.464 9 R N -0.090 120.543 120.500 0.221 0.000 2.691 9 R HA 0.887 5.226 4.340 -0.002 0.000 0.259 9 R C -1.095 175.394 176.300 0.314 0.000 1.048 9 R CA -0.948 55.275 56.100 0.205 0.000 1.086 9 R CB 1.789 32.158 30.300 0.116 0.000 1.166 9 R HN 0.431 nan 8.270 nan 0.000 0.526 10 V N 1.374 121.428 119.914 0.234 0.000 2.623 10 V HA 0.312 4.431 4.120 -0.002 0.000 0.304 10 V C -0.771 175.454 176.094 0.217 0.000 1.054 10 V CA -0.773 61.685 62.300 0.264 0.000 0.882 10 V CB 1.966 33.876 31.823 0.146 0.000 1.002 10 V HN 0.604 nan 8.190 nan 0.000 0.424 11 K N 3.494 124.061 120.400 0.278 0.000 2.292 11 K HA 0.819 5.138 4.320 -0.002 0.000 0.257 11 K C -1.592 175.169 176.600 0.269 0.000 0.940 11 K CA -0.472 55.992 56.287 0.295 0.000 0.811 11 K CB 2.075 34.801 32.500 0.377 0.000 1.120 11 K HN 0.472 nan 8.250 nan 0.000 0.428 12 V N 3.526 123.566 119.914 0.210 0.000 2.495 12 V HA 0.314 4.433 4.120 -0.002 0.000 0.298 12 V C -1.049 175.162 176.094 0.194 0.000 1.031 12 V CA -0.864 61.509 62.300 0.121 0.000 0.871 12 V CB 1.360 33.248 31.823 0.109 0.000 0.988 12 V HN 0.818 nan 8.190 nan 0.000 0.432 13 H N 4.473 123.544 119.070 0.003 0.000 2.609 13 H HA 0.712 5.267 4.556 -0.002 0.000 0.344 13 H C -0.852 174.477 175.328 0.002 0.000 1.040 13 H CA -0.532 55.556 56.048 0.066 0.000 1.216 13 H CB 1.579 31.445 29.762 0.174 0.000 1.529 13 H HN 0.685 nan 8.280 nan 0.000 0.519 14 M N 4.723 124.066 119.600 -0.429 0.000 2.197 14 M HA 0.365 4.844 4.480 -0.002 0.000 0.301 14 M C -1.439 174.616 176.300 -0.408 0.000 0.987 14 M CA -0.625 54.510 55.300 -0.275 0.000 0.921 14 M CB 1.360 33.922 32.600 -0.064 0.000 1.569 14 M HN 0.592 nan 8.290 nan 0.000 0.431 15 E N 3.363 123.386 120.200 -0.296 0.000 2.174 15 E HA 0.609 4.958 4.350 -0.002 0.000 0.282 15 E C -0.345 176.037 176.600 -0.365 0.000 0.992 15 E CA -0.219 56.015 56.400 -0.277 0.000 0.803 15 E CB 1.978 31.615 29.700 -0.105 0.000 1.090 15 E HN 0.901 nan 8.360 nan 0.000 0.396 16 G N 1.860 110.202 108.800 -0.764 0.000 2.680 16 G HA2 0.517 4.476 3.960 -0.002 0.000 0.290 16 G HA3 0.517 4.476 3.960 -0.002 0.000 0.290 16 G C -1.025 173.371 174.900 -0.840 0.000 1.355 16 G CA -0.741 43.710 45.100 -1.081 0.000 0.903 16 G HN 0.451 nan 8.290 nan 0.000 0.474 17 N N -0.771 117.792 118.700 -0.229 0.000 2.578 17 N HA 0.451 5.190 4.740 -0.002 0.000 0.282 17 N C -1.627 174.059 175.510 0.293 0.000 1.119 17 N CA -0.360 52.751 53.050 0.101 0.000 0.948 17 N CB 2.207 40.709 38.487 0.025 0.000 1.546 17 N HN 0.334 nan 8.380 nan 0.000 0.525 18 V N 3.560 123.683 119.914 0.348 0.000 2.444 18 V HA 0.430 4.549 4.120 -0.002 0.000 0.294 18 V C -0.032 176.159 176.094 0.161 0.000 1.022 18 V CA -0.713 61.660 62.300 0.120 0.000 0.850 18 V CB 1.323 32.804 31.823 -0.571 0.000 0.992 18 V HN 0.891 nan 8.190 nan 0.000 0.426 19 N N 4.092 122.897 118.700 0.176 0.000 2.716 19 N HA -0.219 4.520 4.740 -0.002 0.000 0.250 19 N C 1.181 176.788 175.510 0.162 0.000 1.033 19 N CA 1.841 54.989 53.050 0.163 0.000 0.727 19 N CB -1.028 37.562 38.487 0.172 0.000 0.950 19 N HN 1.472 nan 8.380 nan 0.000 0.541 20 G N -1.530 107.361 108.800 0.152 0.000 2.225 20 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.254 20 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.254 20 G C -0.156 174.849 174.900 0.174 0.000 0.988 20 G CA 0.461 45.641 45.100 0.133 0.000 0.625 20 G HN 0.768 nan 8.290 nan 0.000 0.527 21 H N 1.658 120.828 119.070 0.167 0.000 2.846 21 H HA 0.654 5.209 4.556 -0.002 0.000 0.278 21 H C 0.654 176.170 175.328 0.314 0.000 1.117 21 H CA 0.433 56.619 56.048 0.229 0.000 1.406 21 H CB 0.558 30.490 29.762 0.282 0.000 1.445 21 H HN 0.565 nan 8.280 nan 0.000 0.469 22 A N 5.403 128.193 122.820 -0.050 0.000 2.371 22 A HA 0.493 4.812 4.320 -0.002 0.000 0.257 22 A C -0.772 176.902 177.584 0.151 0.000 1.089 22 A CA -0.166 51.873 52.037 0.003 0.000 0.794 22 A CB -0.077 18.881 19.000 -0.069 0.000 1.029 22 A HN 0.720 nan 8.150 nan 0.000 0.488 23 F N -1.151 118.836 119.950 0.061 0.000 2.773 23 F HA 0.699 5.225 4.527 -0.002 0.000 0.314 23 F C -1.362 174.461 175.800 0.038 0.000 1.160 23 F CA -1.259 56.791 58.000 0.084 0.000 0.920 23 F CB 1.109 40.228 39.000 0.197 0.000 1.323 23 F HN 0.385 nan 8.300 nan 0.000 0.457 24 V N 2.491 122.532 119.914 0.212 0.000 2.733 24 V HA 0.559 4.678 4.120 -0.002 0.000 0.306 24 V C -0.780 175.401 176.094 0.145 0.000 1.084 24 V CA -0.605 61.725 62.300 0.050 0.000 0.905 24 V CB 1.914 33.755 31.823 0.030 0.000 1.010 24 V HN 0.779 nan 8.190 nan 0.000 0.424 25 I N 3.337 123.944 120.570 0.061 0.000 2.509 25 I HA 0.539 4.708 4.170 -0.002 0.000 0.293 25 I C -0.277 175.866 176.117 0.043 0.000 1.020 25 I CA -0.387 60.976 61.300 0.104 0.000 1.088 25 I CB 2.341 40.433 38.000 0.154 0.000 1.267 25 I HN 0.613 nan 8.210 nan 0.000 0.430 26 E N 3.170 123.440 120.200 0.117 0.000 2.238 26 E HA 0.731 5.080 4.350 -0.002 0.000 0.267 26 E C -0.648 176.040 176.600 0.148 0.000 0.887 26 E CA -0.749 55.746 56.400 0.158 0.000 0.769 26 E CB 2.641 32.453 29.700 0.185 0.000 1.187 26 E HN 0.755 nan 8.360 nan 0.000 0.416 27 G N 1.549 110.443 108.800 0.157 0.000 2.690 27 G HA2 0.588 4.548 3.960 -0.002 0.000 0.293 27 G HA3 0.588 4.548 3.960 -0.002 0.000 0.293 27 G C -1.493 173.490 174.900 0.140 0.000 1.399 27 G CA -0.712 44.471 45.100 0.138 0.000 0.890 27 G HN 0.410 nan 8.290 nan 0.000 0.485 28 E N -0.824 119.444 120.200 0.113 0.000 2.390 28 E HA 0.820 5.169 4.350 -0.002 0.000 0.277 28 E C 0.003 176.650 176.600 0.079 0.000 0.939 28 E CA -0.603 55.862 56.400 0.108 0.000 0.769 28 E CB 1.686 31.450 29.700 0.108 0.000 1.251 28 E HN 1.140 nan 8.360 nan 0.000 0.450 29 G N 0.188 109.030 108.800 0.070 0.000 2.650 29 G HA2 0.708 4.667 3.960 -0.002 0.000 0.310 29 G HA3 0.708 4.667 3.960 -0.002 0.000 0.310 29 G C -1.581 173.338 174.900 0.032 0.000 1.270 29 G CA -0.835 44.286 45.100 0.035 0.000 0.810 29 G HN 0.686 nan 8.290 nan 0.000 0.493 30 K N -1.416 118.976 120.400 -0.014 0.000 2.556 30 K HA 0.811 5.130 4.320 -0.002 0.000 0.274 30 K C -0.577 175.970 176.600 -0.088 0.000 0.966 30 K CA -0.799 55.493 56.287 0.009 0.000 0.865 30 K CB 2.145 34.678 32.500 0.055 0.000 1.444 30 K HN 1.473 nan 8.250 nan 0.000 0.433 31 G N 0.694 109.499 108.800 0.008 0.000 2.600 31 G HA2 0.452 4.411 3.960 -0.002 0.000 0.293 31 G HA3 0.452 4.411 3.960 -0.002 0.000 0.293 31 G C -1.818 173.285 174.900 0.339 0.000 1.408 31 G CA -1.034 44.070 45.100 0.006 0.000 0.782 31 G HN 0.358 nan 8.290 nan 0.000 0.482 32 K N 1.459 122.051 120.400 0.320 0.000 2.478 32 K HA 0.323 4.642 4.320 -0.002 0.000 0.236 32 K C -1.955 174.802 176.600 0.262 0.000 1.021 32 K CA -1.693 54.756 56.287 0.271 0.000 1.010 32 K CB 2.782 35.380 32.500 0.164 0.000 1.331 32 K HN 0.061 nan 8.250 nan 0.000 0.470 33 P HA -0.197 nan 4.420 nan 0.000 0.216 33 P C 0.381 177.492 177.300 -0.315 0.000 1.153 33 P CA 1.417 64.288 63.100 -0.380 0.000 0.858 33 P CB 0.099 31.383 31.700 -0.694 0.000 0.789 34 Y N -0.952 119.366 120.300 0.029 0.000 2.544 34 Y HA 0.036 4.585 4.550 -0.001 0.000 0.286 34 Y C 1.934 177.867 175.900 0.054 0.000 1.141 34 Y CA 0.706 58.830 58.100 0.041 0.000 1.299 34 Y CB -0.565 37.915 38.460 0.034 0.000 1.030 34 Y HN 0.079 nan 8.280 nan 0.000 0.543 35 E N -0.871 119.430 120.200 0.168 0.000 2.476 35 E HA 0.184 4.533 4.350 -0.002 0.000 0.199 35 E C 1.327 177.970 176.600 0.073 0.000 1.021 35 E CA 0.371 56.838 56.400 0.111 0.000 0.907 35 E CB 0.378 30.125 29.700 0.080 0.000 0.974 35 E HN 0.381 nan 8.360 nan 0.000 0.489 36 G N 2.552 111.403 108.800 0.085 0.000 2.246 36 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.273 36 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.273 36 G C 0.205 175.117 174.900 0.021 0.000 1.055 36 G CA 0.748 45.902 45.100 0.089 0.000 0.851 36 G HN 0.310 nan 8.290 nan 0.000 0.500 37 T N -2.923 111.616 114.554 -0.025 0.000 2.900 37 T HA 0.807 5.156 4.350 -0.002 0.000 0.295 37 T C -0.742 173.836 174.700 -0.203 0.000 1.044 37 T CA 0.105 62.073 62.100 -0.220 0.000 0.995 37 T CB 2.623 71.351 68.868 -0.233 0.000 1.072 37 T HN 1.522 nan 8.240 nan 0.000 0.473 38 Q N 0.137 119.705 119.800 -0.385 0.000 2.594 38 Q HA 0.618 4.957 4.340 -0.002 0.000 0.278 38 Q C -1.912 173.941 176.000 -0.246 0.000 0.961 38 Q CA -1.046 54.527 55.803 -0.384 0.000 0.844 38 Q CB 1.559 29.852 28.738 -0.742 0.000 1.475 38 Q HN 0.645 nan 8.270 nan 0.000 0.389 39 T N 0.712 115.199 114.554 -0.110 0.000 2.921 39 T HA 0.855 5.204 4.350 -0.002 0.000 0.297 39 T C -1.199 173.498 174.700 -0.006 0.000 1.013 39 T CA -0.313 61.801 62.100 0.024 0.000 0.990 39 T CB 1.607 70.546 68.868 0.119 0.000 1.023 39 T HN 0.812 nan 8.240 nan 0.000 0.447 40 A N 3.017 125.854 122.820 0.028 0.000 2.413 40 A HA 0.831 5.150 4.320 -0.002 0.000 0.307 40 A C -0.851 176.770 177.584 0.062 0.000 1.087 40 A CA -0.950 51.111 52.037 0.040 0.000 0.750 40 A CB 1.178 20.204 19.000 0.044 0.000 1.296 40 A HN 0.701 nan 8.150 nan 0.000 0.423 41 N N 1.290 120.027 118.700 0.062 0.000 2.446 41 N HA 0.532 5.271 4.740 -0.002 0.000 0.265 41 N C -1.362 174.194 175.510 0.076 0.000 0.975 41 N CA -0.078 53.006 53.050 0.056 0.000 0.928 41 N CB 1.499 40.011 38.487 0.042 0.000 1.160 41 N HN 0.554 nan 8.380 nan 0.000 0.495 42 L N 1.304 122.576 121.223 0.082 0.000 2.334 42 L HA 0.577 4.916 4.340 -0.002 0.000 0.276 42 L C 0.099 177.031 176.870 0.103 0.000 1.014 42 L CA -0.546 54.368 54.840 0.124 0.000 0.815 42 L CB 2.027 44.211 42.059 0.208 0.000 1.268 42 L HN 0.279 nan 8.230 nan 0.000 0.428 43 T N 1.109 115.736 114.554 0.121 0.000 2.928 43 T HA 0.313 4.662 4.350 -0.002 0.000 0.296 43 T C -0.357 174.421 174.700 0.129 0.000 1.000 43 T CA -0.480 61.681 62.100 0.102 0.000 0.989 43 T CB 2.009 70.924 68.868 0.079 0.000 1.005 43 T HN 0.157 nan 8.240 nan 0.000 0.442 44 V N 5.052 125.043 119.914 0.127 0.000 2.450 44 V HA 0.099 4.218 4.120 -0.002 0.000 0.281 44 V C 1.465 177.628 176.094 0.114 0.000 1.019 44 V CA 0.156 62.537 62.300 0.135 0.000 1.062 44 V CB 0.497 32.389 31.823 0.114 0.000 0.979 44 V HN 0.771 nan 8.190 nan 0.000 0.477 45 K N 3.206 123.681 120.400 0.126 0.000 2.128 45 K HA 0.181 4.500 4.320 -0.002 0.000 0.202 45 K C 0.492 177.155 176.600 0.106 0.000 1.050 45 K CA 0.892 57.245 56.287 0.110 0.000 0.966 45 K CB 0.448 33.020 32.500 0.119 0.000 0.759 45 K HN 0.749 nan 8.250 nan 0.000 0.454 46 E N -1.769 118.509 120.200 0.130 0.000 2.383 46 E HA 0.409 4.758 4.350 -0.002 0.000 0.275 46 E C -0.294 176.416 176.600 0.184 0.000 0.918 46 E CA -0.172 56.302 56.400 0.123 0.000 0.764 46 E CB 2.141 31.897 29.700 0.093 0.000 1.252 46 E HN 0.217 nan 8.360 nan 0.000 0.449 47 G N 0.713 109.606 108.800 0.155 0.000 2.157 47 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.239 47 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.239 47 G C 0.302 175.372 174.900 0.283 0.000 0.982 47 G CA -0.131 45.113 45.100 0.241 0.000 0.650 47 G HN 0.742 nan 8.290 nan 0.000 0.527 48 A N 0.974 123.884 122.820 0.149 0.000 2.462 48 A HA 0.637 4.956 4.320 -0.002 0.000 0.243 48 A C -0.835 176.795 177.584 0.076 0.000 1.076 48 A CA -0.173 51.912 52.037 0.080 0.000 0.773 48 A CB 0.083 19.116 19.000 0.055 0.000 1.010 48 A HN 0.423 nan 8.150 nan 0.000 0.493 49 P HA 0.336 nan 4.420 nan 0.000 0.285 49 P C -0.708 176.505 177.300 -0.145 0.000 1.259 49 P CA -0.384 62.691 63.100 -0.041 0.000 0.794 49 P CB 0.626 32.299 31.700 -0.044 0.000 0.940 50 L N 5.557 126.615 121.223 -0.274 0.000 2.584 50 L HA 0.029 4.368 4.340 -0.002 0.000 0.272 50 L C -1.110 175.367 176.870 -0.654 0.000 1.195 50 L CA -1.009 53.442 54.840 -0.648 0.000 0.920 50 L CB 0.051 41.525 42.059 -0.974 0.000 1.173 50 L HN 0.313 nan 8.230 nan 0.000 0.489 51 P HA 0.059 nan 4.420 nan 0.000 0.255 51 P C -0.723 176.435 177.300 -0.236 0.000 1.427 51 P CA 0.244 63.129 63.100 -0.358 0.000 0.863 51 P CB -0.285 31.253 31.700 -0.271 0.000 1.444 52 F N -3.452 116.305 119.950 -0.322 0.000 2.645 52 F HA 0.618 5.144 4.527 -0.001 0.000 0.310 52 F C -0.024 175.562 175.800 -0.357 0.000 1.102 52 F CA -1.881 55.916 58.000 -0.340 0.000 0.952 52 F CB 0.542 39.318 39.000 -0.373 0.000 1.326 52 F HN -0.350 nan 8.300 nan 0.000 0.456 53 S N 1.312 116.928 115.700 -0.140 0.000 2.575 53 S HA -0.051 4.418 4.470 -0.002 0.000 0.295 53 S C 0.729 175.229 174.600 -0.168 0.000 1.267 53 S CA -0.137 57.924 58.200 -0.232 0.000 1.074 53 S CB -0.199 62.861 63.200 -0.233 0.000 0.829 53 S HN 0.750 nan 8.310 nan 0.000 0.497 54 Y N 3.849 123.867 120.300 -0.470 0.000 2.315 54 Y HA -0.140 4.409 4.550 -0.001 0.000 0.288 54 Y C 1.829 177.661 175.900 -0.113 0.000 1.154 54 Y CA 2.107 60.002 58.100 -0.341 0.000 1.229 54 Y CB -0.018 38.149 38.460 -0.488 0.000 0.980 54 Y HN 0.744 nan 8.280 nan 0.000 0.540 55 D N 0.290 120.688 120.400 -0.003 0.000 2.182 55 D HA -0.216 4.423 4.640 -0.002 0.000 0.201 55 D C 2.166 178.640 176.300 0.290 0.000 0.986 55 D CA 1.781 55.812 54.000 0.050 0.000 0.847 55 D CB -0.532 40.095 40.800 -0.288 0.000 0.942 55 D HN 0.668 nan 8.370 nan 0.000 0.467 56 I N -1.944 118.753 120.570 0.212 0.000 2.567 56 I HA -0.163 4.006 4.170 -0.002 0.000 0.257 56 I C 1.875 178.261 176.117 0.449 0.000 1.184 56 I CA 1.017 62.609 61.300 0.486 0.000 1.451 56 I CB -0.285 37.900 38.000 0.307 0.000 1.089 56 I HN -0.091 nan 8.210 nan 0.000 0.441 57 L N 1.217 122.485 121.223 0.075 0.000 2.307 57 L HA -0.026 4.313 4.340 -0.002 0.000 0.211 57 L C 2.893 179.843 176.870 0.134 0.000 1.099 57 L CA 1.260 56.013 54.840 -0.146 0.000 0.816 57 L CB -0.876 40.851 42.059 -0.552 0.000 0.952 57 L HN 0.418 nan 8.230 nan 0.000 0.455 58 T N -3.122 111.604 114.554 0.285 0.000 2.746 58 T HA -0.220 4.129 4.350 -0.002 0.000 0.267 58 T C 1.941 176.805 174.700 0.272 0.000 1.039 58 T CA 1.783 64.078 62.100 0.325 0.000 1.142 58 T CB -1.019 68.107 68.868 0.430 0.000 0.866 58 T HN 0.433 nan 8.240 nan 0.000 0.444 59 T N 0.212 114.929 114.554 0.271 0.000 2.977 59 T HA 0.186 4.535 4.350 -0.002 0.000 0.271 59 T C 2.103 176.913 174.700 0.183 0.000 1.105 59 T CA 0.940 63.120 62.100 0.133 0.000 1.116 59 T CB -0.669 68.234 68.868 0.058 0.000 0.878 59 T HN 0.559 nan 8.240 nan 0.000 0.509 60 A N 0.603 123.616 122.820 0.321 0.000 2.123 60 A HA 0.494 4.813 4.320 -0.002 0.000 0.214 60 A C 1.303 179.131 177.584 0.407 0.000 1.152 60 A CA -0.024 52.311 52.037 0.497 0.000 0.728 60 A CB -0.205 19.149 19.000 0.591 0.000 0.814 60 A HN 0.431 nan 8.150 nan 0.000 0.464 66 R N 1.662 122.044 120.500 -0.197 0.000 2.346 66 R HA 0.094 4.433 4.340 -0.002 0.000 0.199 66 R C 1.042 177.012 176.300 -0.550 0.000 1.015 66 R CA 0.197 55.880 56.100 -0.694 0.000 1.058 66 R CB -0.266 28.881 30.300 -1.922 0.000 0.921 66 R HN 0.408 nan 8.270 nan 0.000 0.475 67 V N 0.192 119.927 119.914 -0.299 0.000 2.515 67 V HA -0.167 3.952 4.120 -0.002 0.000 0.250 67 V C 0.804 176.570 176.094 -0.546 0.000 1.058 67 V CA 1.292 63.342 62.300 -0.417 0.000 1.064 67 V CB -0.366 30.996 31.823 -0.769 0.000 0.675 67 V HN 0.089 nan 8.190 nan 0.000 0.461 68 F N 0.974 120.786 119.950 -0.230 0.000 2.640 68 F HA 0.327 4.853 4.527 -0.002 0.000 0.354 68 F C 0.492 176.215 175.800 -0.128 0.000 1.213 68 F CA 0.179 58.077 58.000 -0.169 0.000 1.314 68 F CB -0.359 38.551 39.000 -0.151 0.000 1.679 68 F HN -0.062 nan 8.300 nan 0.000 0.622 69 T N 0.327 114.877 114.554 -0.006 0.000 2.991 69 T HA 0.192 4.541 4.350 -0.002 0.000 0.303 69 T C -0.586 174.148 174.700 0.056 0.000 1.015 69 T CA -1.075 61.028 62.100 0.005 0.000 1.007 69 T CB 1.835 70.713 68.868 0.017 0.000 1.034 69 T HN 0.213 nan 8.240 nan 0.000 0.446 70 K N 3.026 123.438 120.400 0.021 0.000 2.338 70 K HA 0.272 4.591 4.320 -0.002 0.000 0.290 70 K C -1.304 175.283 176.600 -0.021 0.000 1.069 70 K CA -0.275 56.047 56.287 0.057 0.000 0.941 70 K CB 0.224 32.767 32.500 0.072 0.000 1.023 70 K HN 0.561 nan 8.250 nan 0.000 0.477 71 Y N 5.665 125.969 120.300 0.008 0.000 2.331 71 Y HA 0.275 4.824 4.550 -0.002 0.000 0.338 71 Y C -1.640 174.249 175.900 -0.019 0.000 0.992 71 Y CA -1.968 56.115 58.100 -0.029 0.000 1.121 71 Y CB 1.126 39.565 38.460 -0.035 0.000 1.184 71 Y HN 0.654 nan 8.280 nan 0.000 0.469 72 P HA 0.032 nan 4.420 nan 0.000 0.272 72 P C 0.073 177.412 177.300 0.066 0.000 1.240 72 P CA -0.223 62.901 63.100 0.040 0.000 0.791 72 P CB 0.982 32.671 31.700 -0.018 0.000 0.978 73 E N 0.927 121.159 120.200 0.053 0.000 2.204 73 E HA -0.191 4.158 4.350 -0.002 0.000 0.194 73 E C 0.665 177.287 176.600 0.037 0.000 0.989 73 E CA 1.147 57.574 56.400 0.045 0.000 0.824 73 E CB -0.490 29.229 29.700 0.032 0.000 0.756 73 E HN 0.482 nan 8.360 nan 0.000 0.477 74 D N 1.306 121.736 120.400 0.049 0.000 2.328 74 D HA 0.018 4.657 4.640 -0.002 0.000 0.226 74 D C 0.437 176.784 176.300 0.078 0.000 1.066 74 D CA -0.062 53.983 54.000 0.075 0.000 0.861 74 D CB -0.080 40.798 40.800 0.130 0.000 0.912 74 D HN 0.263 nan 8.370 nan 0.000 0.521 75 I N 1.236 121.806 120.570 -0.000 0.000 2.382 75 I HA 0.257 4.426 4.170 -0.002 0.000 0.286 75 I C -2.436 173.648 176.117 -0.055 0.000 1.002 75 I CA -2.428 58.831 61.300 -0.069 0.000 1.135 75 I CB 1.904 39.736 38.000 -0.279 0.000 1.288 75 I HN -0.399 nan 8.210 nan 0.000 0.448 76 P HA -0.086 nan 4.420 nan 0.000 0.263 76 P C -0.664 176.433 177.300 -0.338 0.000 1.175 76 P CA 0.173 63.192 63.100 -0.135 0.000 0.761 76 P CB 0.455 32.115 31.700 -0.067 0.000 0.794 77 D N 2.532 122.674 120.400 -0.429 0.000 2.467 77 D HA 0.029 4.668 4.640 -0.002 0.000 0.220 77 D C 0.704 176.691 176.300 -0.523 0.000 1.103 77 D CA -0.512 53.017 54.000 -0.785 0.000 0.886 77 D CB -0.042 40.420 40.800 -0.563 0.000 1.025 77 D HN 0.323 nan 8.370 nan 0.000 0.514 78 Y N 3.731 123.574 120.300 -0.763 0.000 2.193 78 Y HA -0.267 4.282 4.550 -0.001 0.000 0.285 78 Y C 1.006 176.432 175.900 -0.788 0.000 1.166 78 Y CA 1.853 59.484 58.100 -0.782 0.000 1.181 78 Y CB -0.054 37.789 38.460 -1.029 0.000 0.976 78 Y HN 0.344 nan 8.280 nan 0.000 0.520 79 F N -0.305 119.451 119.950 -0.323 0.000 2.179 79 F HA 0.012 4.538 4.527 -0.002 0.000 0.292 79 F C 2.247 177.967 175.800 -0.132 0.000 1.089 79 F CA 1.169 58.927 58.000 -0.404 0.000 1.295 79 F CB -0.697 38.042 39.000 -0.436 0.000 1.041 79 F HN -0.246 nan 8.300 nan 0.000 0.487 80 K N 0.222 120.646 120.400 0.041 0.000 2.148 80 K HA -0.162 4.157 4.320 -0.002 0.000 0.204 80 K C 2.011 178.677 176.600 0.109 0.000 1.050 80 K CA 1.141 57.483 56.287 0.092 0.000 0.942 80 K CB -0.311 32.161 32.500 -0.046 0.000 0.724 80 K HN 0.374 nan 8.250 nan 0.000 0.446 81 Q N 0.360 120.125 119.800 -0.059 0.000 2.124 81 Q HA -0.139 4.200 4.340 -0.002 0.000 0.202 81 Q C 2.144 178.087 176.000 -0.096 0.000 0.977 81 Q CA 1.797 57.546 55.803 -0.090 0.000 0.850 81 Q CB -0.071 28.552 28.738 -0.192 0.000 0.901 81 Q HN 0.343 nan 8.270 nan 0.000 0.429 82 S N -0.377 115.208 115.700 -0.192 0.000 2.469 82 S HA -0.085 4.384 4.470 -0.002 0.000 0.238 82 S C 0.424 174.851 174.600 -0.288 0.000 0.998 82 S CA 0.172 58.193 58.200 -0.299 0.000 0.957 82 S CB -0.252 62.703 63.200 -0.408 0.000 0.764 82 S HN 0.103 nan 8.310 nan 0.000 0.514 83 F N 2.292 122.268 119.950 0.043 0.000 2.382 83 F HA 0.419 4.945 4.527 -0.001 0.000 0.331 83 F C -1.386 174.439 175.800 0.043 0.000 1.121 83 F CA -2.305 55.748 58.000 0.087 0.000 1.183 83 F CB 0.578 39.668 39.000 0.151 0.000 1.207 83 F HN -0.060 nan 8.300 nan 0.000 0.555 84 P HA -0.021 nan 4.420 nan 0.000 0.236 84 P C 0.765 178.165 177.300 0.167 0.000 1.177 84 P CA 0.807 64.073 63.100 0.277 0.000 0.773 84 P CB 0.214 32.009 31.700 0.158 0.000 0.878 85 E N 0.003 120.202 120.200 -0.002 0.000 2.110 85 E HA 0.136 4.485 4.350 -0.002 0.000 0.193 85 E C 1.366 177.863 176.600 -0.172 0.000 0.988 85 E CA 1.375 57.738 56.400 -0.061 0.000 0.804 85 E CB -0.682 28.975 29.700 -0.072 0.000 0.745 85 E HN 0.248 nan 8.360 nan 0.000 0.458 86 G N -0.858 107.614 108.800 -0.546 0.000 2.548 86 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.208 86 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.208 86 G C -0.990 173.737 174.900 -0.289 0.000 1.308 86 G CA -0.432 44.182 45.100 -0.810 0.000 0.924 86 G HN 0.376 nan 8.290 nan 0.000 0.540 87 Y N -1.935 118.231 120.300 -0.224 0.000 2.713 87 Y HA 0.828 5.377 4.550 -0.002 0.000 0.335 87 Y C -0.131 175.838 175.900 0.115 0.000 1.222 87 Y CA -0.358 57.734 58.100 -0.013 0.000 1.061 87 Y CB 0.872 39.381 38.460 0.082 0.000 1.314 87 Y HN 1.919 nan 8.280 nan 0.000 0.453 88 S N 1.100 116.875 115.700 0.125 0.000 2.632 88 S HA 0.852 5.321 4.470 -0.002 0.000 0.289 88 S C -1.509 173.268 174.600 0.296 0.000 1.115 88 S CA -0.643 57.550 58.200 -0.013 0.000 0.889 88 S CB 2.277 65.434 63.200 -0.072 0.000 1.116 88 S HN 1.456 nan 8.310 nan 0.000 0.486 89 W N -0.170 121.169 121.300 0.065 0.000 3.031 89 W HA 0.759 5.418 4.660 -0.002 0.000 0.337 89 W C -1.560 174.918 176.519 -0.069 0.000 1.187 89 W CA -0.697 56.670 57.345 0.036 0.000 1.166 89 W CB 0.961 30.472 29.460 0.085 0.000 1.437 89 W HN 0.730 nan 8.180 nan 0.000 0.551 90 E N 2.094 122.436 120.200 0.236 0.000 2.275 90 E HA 0.417 4.766 4.350 -0.002 0.000 0.270 90 E C -1.270 175.402 176.600 0.121 0.000 0.882 90 E CA -0.951 55.505 56.400 0.094 0.000 0.758 90 E CB 3.662 33.356 29.700 -0.011 0.000 1.195 90 E HN 0.426 nan 8.360 nan 0.000 0.419 91 R N 1.290 121.859 120.500 0.115 0.000 2.686 91 R HA 0.437 4.776 4.340 -0.002 0.000 0.283 91 R C -1.146 175.069 176.300 -0.141 0.000 0.978 91 R CA -0.415 55.666 56.100 -0.032 0.000 0.897 91 R CB 1.718 32.009 30.300 -0.015 0.000 1.192 91 R HN 0.585 nan 8.270 nan 0.000 0.457 92 T N 1.592 116.030 114.554 -0.194 0.000 2.797 92 T HA 0.472 4.821 4.350 -0.002 0.000 0.279 92 T C -0.009 174.498 174.700 -0.321 0.000 0.991 92 T CA -0.841 61.129 62.100 -0.218 0.000 0.979 92 T CB 1.131 69.910 68.868 -0.148 0.000 0.943 92 T HN 0.463 nan 8.240 nan 0.000 0.444 93 M N 3.337 122.721 119.600 -0.361 0.000 2.066 93 M HA 0.314 4.793 4.480 -0.002 0.000 0.340 93 M C -0.487 175.634 176.300 -0.298 0.000 1.053 93 M CA -0.450 54.581 55.300 -0.449 0.000 0.983 93 M CB 1.555 33.861 32.600 -0.491 0.000 1.520 93 M HN 0.645 nan 8.290 nan 0.000 0.428 94 T N 3.921 118.314 114.554 -0.269 0.000 2.801 94 T HA 0.517 4.866 4.350 -0.002 0.000 0.306 94 T C -0.474 174.117 174.700 -0.182 0.000 1.020 94 T CA -0.321 61.688 62.100 -0.153 0.000 0.948 94 T CB 0.137 68.953 68.868 -0.086 0.000 0.962 94 T HN 0.233 nan 8.240 nan 0.000 0.465 95 F N 1.927 121.883 119.950 0.010 0.000 2.370 95 F HA 0.262 4.788 4.527 -0.002 0.000 0.324 95 F C 1.967 177.761 175.800 -0.010 0.000 1.116 95 F CA -0.984 56.998 58.000 -0.029 0.000 1.123 95 F CB 0.938 39.968 39.000 0.049 0.000 1.238 95 F HN 0.630 nan 8.300 nan 0.000 0.536 96 E N -0.214 120.089 120.200 0.173 0.000 2.274 96 E HA -0.171 4.178 4.350 -0.002 0.000 0.194 96 E C 0.493 177.215 176.600 0.203 0.000 0.996 96 E CA 1.274 57.767 56.400 0.154 0.000 0.840 96 E CB -0.379 29.406 29.700 0.141 0.000 0.772 96 E HN 0.674 nan 8.360 nan 0.000 0.491 97 D N 0.944 121.532 120.400 0.313 0.000 2.336 97 D HA 0.038 4.677 4.640 -0.002 0.000 0.228 97 D C 0.061 176.448 176.300 0.145 0.000 1.120 97 D CA -0.192 53.952 54.000 0.239 0.000 0.839 97 D CB 0.107 41.079 40.800 0.288 0.000 0.932 97 D HN 0.215 nan 8.370 nan 0.000 0.509 98 K N -1.653 118.818 120.400 0.120 0.000 3.512 98 K HA -0.085 4.234 4.320 -0.002 0.000 0.309 98 K C 0.796 177.351 176.600 -0.076 0.000 1.350 98 K CA 0.664 56.968 56.287 0.028 0.000 0.960 98 K CB -1.850 30.654 32.500 0.007 0.000 1.290 98 K HN 0.357 nan 8.250 nan 0.000 0.454 99 G N 1.188 109.918 108.800 -0.116 0.000 2.340 99 G HA2 0.410 4.369 3.960 -0.002 0.000 0.245 99 G HA3 0.410 4.369 3.960 -0.002 0.000 0.245 99 G C -0.157 174.558 174.900 -0.309 0.000 1.294 99 G CA -0.055 44.617 45.100 -0.714 0.000 0.896 99 G HN 0.200 nan 8.290 nan 0.000 0.522 100 I N 1.228 121.533 120.570 -0.440 0.000 2.499 100 I HA 0.240 4.409 4.170 -0.002 0.000 0.288 100 I C -0.451 175.622 176.117 -0.072 0.000 1.048 100 I CA -0.664 60.565 61.300 -0.118 0.000 1.062 100 I CB 2.271 40.196 38.000 -0.125 0.000 1.238 100 I HN 0.339 nan 8.210 nan 0.000 0.426 101 C N 3.406 122.718 119.300 0.020 0.000 2.382 101 C HA 0.721 5.180 4.460 -0.002 0.000 0.327 101 C C 0.426 175.243 174.990 -0.290 0.000 1.250 101 C CA -0.514 58.405 59.018 -0.165 0.000 1.707 101 C CB 1.301 28.921 27.740 -0.200 0.000 2.272 101 C HN 0.781 nan 8.230 nan 0.000 0.506 102 T N 0.699 115.042 114.554 -0.353 0.000 2.812 102 T HA 0.823 5.172 4.350 -0.002 0.000 0.282 102 T C -0.936 173.566 174.700 -0.331 0.000 0.990 102 T CA -0.400 61.536 62.100 -0.273 0.000 0.960 102 T CB 0.622 69.381 68.868 -0.181 0.000 0.948 102 T HN 0.398 nan 8.240 nan 0.000 0.438 103 I N 1.908 122.336 120.570 -0.237 0.000 2.582 103 I HA 0.593 4.762 4.170 -0.002 0.000 0.292 103 I C -0.055 175.938 176.117 -0.208 0.000 1.066 103 I CA -1.037 60.146 61.300 -0.195 0.000 1.053 103 I CB 2.459 40.435 38.000 -0.041 0.000 1.241 103 I HN 0.538 nan 8.210 nan 0.000 0.421 104 R N 2.815 123.130 120.500 -0.308 0.000 2.561 104 R HA 0.793 5.133 4.340 -0.002 0.000 0.297 104 R C -1.077 174.844 176.300 -0.633 0.000 0.969 104 R CA -0.800 55.042 56.100 -0.430 0.000 0.879 104 R CB 2.325 32.472 30.300 -0.254 0.000 1.178 104 R HN 0.679 nan 8.270 nan 0.000 0.445 105 S N 1.122 116.215 115.700 -1.011 0.000 2.536 105 S HA 0.228 4.697 4.470 -0.002 0.000 0.287 105 S C -1.531 172.663 174.600 -0.677 0.000 1.101 105 S CA -0.785 56.856 58.200 -0.932 0.000 0.950 105 S CB 1.599 63.986 63.200 -1.355 0.000 1.056 105 S HN 0.608 nan 8.310 nan 0.000 0.481 106 D N 4.145 124.296 120.400 -0.415 0.000 2.344 106 D HA 0.317 4.956 4.640 -0.002 0.000 0.239 106 D C -0.716 175.447 176.300 -0.228 0.000 1.064 106 D CA -0.382 53.452 54.000 -0.277 0.000 0.829 106 D CB 0.799 41.508 40.800 -0.152 0.000 1.129 106 D HN 0.459 nan 8.370 nan 0.000 0.506 107 I N 3.718 124.144 120.570 -0.239 0.000 2.330 107 I HA 0.139 4.308 4.170 -0.002 0.000 0.286 107 I C 0.587 176.807 176.117 0.171 0.000 1.025 107 I CA -0.533 60.726 61.300 -0.069 0.000 1.197 107 I CB 0.544 38.369 38.000 -0.292 0.000 1.358 107 I HN 0.246 nan 8.210 nan 0.000 0.467 108 S N 6.648 122.548 115.700 0.333 0.000 2.648 108 S HA 0.812 5.281 4.470 -0.002 0.000 0.305 108 S C -0.818 174.118 174.600 0.561 0.000 1.094 108 S CA -0.842 57.618 58.200 0.433 0.000 0.983 108 S CB 2.829 66.209 63.200 0.299 0.000 1.101 108 S HN 0.415 nan 8.310 nan 0.000 0.514 109 L N 1.033 122.544 121.223 0.480 0.000 2.343 109 L HA 0.599 4.938 4.340 -0.002 0.000 0.278 109 L C -0.639 176.271 176.870 0.066 0.000 0.996 109 L CA -0.165 54.767 54.840 0.153 0.000 0.831 109 L CB 1.388 43.429 42.059 -0.030 0.000 1.232 109 L HN 0.953 nan 8.230 nan 0.000 0.413 110 E N 4.207 124.408 120.200 0.002 0.000 2.155 110 E HA 0.542 4.891 4.350 -0.002 0.000 0.264 110 E C 0.558 177.119 176.600 -0.065 0.000 0.886 110 E CA 0.222 56.614 56.400 -0.014 0.000 0.752 110 E CB 1.074 30.772 29.700 -0.003 0.000 1.133 110 E HN 0.950 nan 8.360 nan 0.000 0.414 111 G N 5.149 113.912 108.800 -0.062 0.000 2.596 111 G HA2 -0.384 3.575 3.960 -0.002 0.000 0.304 111 G HA3 -0.384 3.575 3.960 -0.002 0.000 0.304 111 G C 0.506 175.325 174.900 -0.135 0.000 1.189 111 G CA 0.639 45.695 45.100 -0.072 0.000 0.986 111 G HN 0.764 nan 8.290 nan 0.000 0.548 112 D N 0.070 120.397 120.400 -0.121 0.000 2.340 112 D HA 0.267 4.907 4.640 -0.002 0.000 0.217 112 D C 0.622 176.796 176.300 -0.210 0.000 1.081 112 D CA 0.604 54.509 54.000 -0.157 0.000 0.842 112 D CB -0.334 40.430 40.800 -0.060 0.000 0.934 112 D HN 0.623 nan 8.370 nan 0.000 0.511 113 C N 1.036 120.214 119.300 -0.202 0.000 2.345 113 C HA 0.602 5.061 4.460 -0.002 0.000 0.323 113 C C -0.745 174.157 174.990 -0.147 0.000 1.276 113 C CA -0.936 58.022 59.018 -0.100 0.000 1.543 113 C CB -0.754 27.001 27.740 0.026 0.000 2.211 113 C HN 0.116 nan 8.230 nan 0.000 0.493 114 F N 5.235 125.279 119.950 0.155 0.000 2.420 114 F HA 0.410 4.937 4.527 -0.001 0.000 0.352 114 F C 0.059 176.024 175.800 0.275 0.000 1.108 114 F CA -0.314 57.801 58.000 0.193 0.000 1.162 114 F CB 0.532 39.650 39.000 0.195 0.000 1.118 114 F HN 0.563 nan 8.300 nan 0.000 0.510 115 F N 4.108 124.230 119.950 0.286 0.000 2.385 115 F HA 0.392 4.918 4.527 -0.001 0.000 0.360 115 F C -0.513 175.406 175.800 0.199 0.000 1.122 115 F CA -0.842 57.279 58.000 0.201 0.000 1.090 115 F CB 0.683 39.760 39.000 0.129 0.000 1.150 115 F HN 0.437 nan 8.300 nan 0.000 0.472 116 Q N 4.888 124.464 119.800 -0.373 0.000 2.425 116 Q HA 0.231 4.570 4.340 -0.002 0.000 0.254 116 Q C -0.990 174.660 176.000 -0.584 0.000 1.032 116 Q CA -0.689 54.918 55.803 -0.326 0.000 0.798 116 Q CB 1.033 29.754 28.738 -0.029 0.000 1.210 116 Q HN 0.483 nan 8.270 nan 0.000 0.491 117 N N 2.379 120.707 118.700 -0.621 0.000 2.485 117 N HA 0.303 5.042 4.740 -0.002 0.000 0.243 117 N C -1.539 173.821 175.510 -0.250 0.000 0.987 117 N CA -0.292 52.484 53.050 -0.456 0.000 0.940 117 N CB 1.154 39.434 38.487 -0.345 0.000 1.122 117 N HN 0.227 nan 8.380 nan 0.000 0.509 118 V N 4.429 124.246 119.914 -0.162 0.000 2.555 118 V HA 0.606 4.725 4.120 -0.002 0.000 0.302 118 V C -0.245 175.791 176.094 -0.097 0.000 1.038 118 V CA -0.960 61.241 62.300 -0.164 0.000 0.887 118 V CB 1.637 33.410 31.823 -0.083 0.000 0.991 118 V HN 0.562 nan 8.190 nan 0.000 0.434 119 R N 4.068 124.501 120.500 -0.111 0.000 2.480 119 R HA 0.603 4.942 4.340 -0.002 0.000 0.306 119 R C -1.566 174.733 176.300 -0.002 0.000 0.958 119 R CA -0.473 55.592 56.100 -0.059 0.000 0.861 119 R CB 1.994 32.248 30.300 -0.077 0.000 1.171 119 R HN 0.648 nan 8.270 nan 0.000 0.445 120 F N 2.155 122.032 119.950 -0.121 0.000 2.507 120 F HA 0.456 4.983 4.527 -0.001 0.000 0.328 120 F C -0.689 175.081 175.800 -0.050 0.000 1.136 120 F CA -0.759 57.213 58.000 -0.046 0.000 0.930 120 F CB 2.040 41.066 39.000 0.044 0.000 1.166 120 F HN 0.510 nan 8.300 nan 0.000 0.436 121 K N 4.738 125.041 120.400 -0.163 0.000 2.426 121 K HA 0.699 5.018 4.320 -0.002 0.000 0.254 121 K C -0.937 175.584 176.600 -0.132 0.000 0.936 121 K CA -0.742 55.519 56.287 -0.044 0.000 0.801 121 K CB 1.754 34.210 32.500 -0.072 0.000 1.139 121 K HN 0.832 nan 8.250 nan 0.000 0.424 122 G N 1.792 110.670 108.800 0.129 0.000 2.461 122 G HA2 0.583 4.542 3.960 -0.002 0.000 0.323 122 G HA3 0.583 4.542 3.960 -0.002 0.000 0.323 122 G C -0.897 174.103 174.900 0.166 0.000 1.229 122 G CA -0.543 44.694 45.100 0.228 0.000 0.941 122 G HN 0.615 nan 8.290 nan 0.000 0.477 123 T N -0.973 113.573 114.554 -0.014 0.000 2.864 123 T HA 0.505 4.854 4.350 -0.002 0.000 0.299 123 T C 0.252 174.794 174.700 -0.263 0.000 1.166 123 T CA -0.691 61.372 62.100 -0.062 0.000 1.007 123 T CB 1.833 70.669 68.868 -0.054 0.000 1.219 123 T HN 0.775 nan 8.240 nan 0.000 0.506 124 N N -0.729 117.889 118.700 -0.136 0.000 2.741 124 N HA -0.150 4.589 4.740 -0.002 0.000 0.250 124 N C -1.174 174.208 175.510 -0.213 0.000 1.115 124 N CA 0.311 53.270 53.050 -0.151 0.000 0.724 124 N CB -1.799 36.598 38.487 -0.149 0.000 1.090 124 N HN 0.630 nan 8.380 nan 0.000 0.558 125 F N 0.878 120.831 119.950 0.005 0.000 2.472 125 F HA 0.332 4.859 4.527 -0.001 0.000 0.364 125 F C -1.313 174.477 175.800 -0.017 0.000 1.090 125 F CA -1.742 56.248 58.000 -0.017 0.000 1.188 125 F CB 0.392 39.355 39.000 -0.061 0.000 1.105 125 F HN -0.034 nan 8.300 nan 0.000 0.536 126 P HA 0.052 nan 4.420 nan 0.000 0.268 126 P C -2.007 175.327 177.300 0.058 0.000 1.204 126 P CA -0.909 62.237 63.100 0.078 0.000 0.768 126 P CB 0.396 32.129 31.700 0.054 0.000 0.842 127 P HA -0.175 nan 4.420 nan 0.000 0.216 127 P C 0.829 178.121 177.300 -0.014 0.000 1.150 127 P CA 1.508 64.616 63.100 0.015 0.000 0.837 127 P CB -0.244 31.465 31.700 0.015 0.000 0.786 128 N N -0.763 117.926 118.700 -0.018 0.000 2.398 128 N HA 0.033 4.772 4.740 -0.002 0.000 0.188 128 N C 0.931 176.397 175.510 -0.072 0.000 1.122 128 N CA 0.247 53.273 53.050 -0.040 0.000 0.866 128 N CB -0.819 37.651 38.487 -0.028 0.000 0.970 128 N HN -0.009 nan 8.380 nan 0.000 0.462 129 G N 1.552 110.306 108.800 -0.078 0.000 2.634 129 G HA2 0.228 4.187 3.960 -0.002 0.000 0.255 129 G HA3 0.228 4.187 3.960 -0.002 0.000 0.255 129 G C -1.344 173.403 174.900 -0.256 0.000 1.205 129 G CA -1.002 44.002 45.100 -0.161 0.000 0.884 129 G HN 0.029 nan 8.290 nan 0.000 0.549 130 P HA -0.061 nan 4.420 nan 0.000 0.223 130 P C 1.792 178.871 177.300 -0.368 0.000 1.151 130 P CA 0.397 63.247 63.100 -0.417 0.000 0.787 130 P CB 0.215 31.570 31.700 -0.575 0.000 0.788 131 V N 0.041 119.707 119.914 -0.414 0.000 2.283 131 V HA -0.175 3.944 4.120 -0.002 0.000 0.243 131 V C 2.639 178.564 176.094 -0.282 0.000 1.039 131 V CA 1.680 63.731 62.300 -0.416 0.000 1.016 131 V CB -1.041 30.313 31.823 -0.781 0.000 0.650 131 V HN 0.018 nan 8.190 nan 0.000 0.449 132 M N -0.600 118.873 119.600 -0.211 0.000 2.319 132 M HA -0.026 4.453 4.480 -0.002 0.000 0.265 132 M C 1.961 178.193 176.300 -0.113 0.000 1.068 132 M CA 1.227 56.459 55.300 -0.113 0.000 1.118 132 M CB -1.052 31.521 32.600 -0.045 0.000 1.395 132 M HN 0.308 nan 8.290 nan 0.000 0.435 133 Q N 0.841 120.560 119.800 -0.135 0.000 2.444 133 Q HA 0.065 4.404 4.340 -0.002 0.000 0.206 133 Q C -0.056 175.863 176.000 -0.135 0.000 0.948 133 Q CA 0.108 55.839 55.803 -0.121 0.000 0.946 133 Q CB -0.096 28.573 28.738 -0.115 0.000 1.027 133 Q HN 0.475 nan 8.270 nan 0.000 0.513 134 K N 0.878 121.178 120.400 -0.167 0.000 3.278 134 K HA -0.172 4.147 4.320 -0.002 0.000 0.270 134 K C 0.179 176.686 176.600 -0.155 0.000 0.955 134 K CA 0.316 56.494 56.287 -0.181 0.000 0.723 134 K CB -0.530 31.865 32.500 -0.175 0.000 1.382 134 K HN 0.017 nan 8.250 nan 0.000 0.461 135 K N 0.024 120.324 120.400 -0.168 0.000 2.399 135 K HA 0.023 4.342 4.320 -0.002 0.000 0.204 135 K C 0.641 177.155 176.600 -0.142 0.000 1.023 135 K CA 0.380 56.582 56.287 -0.141 0.000 1.127 135 K CB 0.796 33.211 32.500 -0.142 0.000 0.856 135 K HN 0.536 nan 8.250 nan 0.000 0.514 136 T N -1.898 112.558 114.554 -0.164 0.000 2.910 136 T HA 0.379 4.728 4.350 -0.002 0.000 0.293 136 T C 1.394 176.023 174.700 -0.119 0.000 1.015 136 T CA -0.554 61.454 62.100 -0.153 0.000 1.094 136 T CB 1.250 69.995 68.868 -0.205 0.000 0.968 136 T HN -0.062 nan 8.240 nan 0.000 0.521 137 L N 1.030 122.197 121.223 -0.094 0.000 2.347 137 L HA 0.383 4.722 4.340 -0.002 0.000 0.196 137 L C 0.984 177.836 176.870 -0.029 0.000 1.072 137 L CA 0.292 55.103 54.840 -0.047 0.000 0.817 137 L CB -0.132 41.906 42.059 -0.035 0.000 1.029 137 L HN 0.854 nan 8.230 nan 0.000 0.478 138 K N -1.843 118.529 120.400 -0.047 0.000 2.615 138 K HA 0.209 4.529 4.320 -0.002 0.000 0.291 138 K C -2.050 174.531 176.600 -0.032 0.000 1.017 138 K CA -0.850 55.434 56.287 -0.006 0.000 0.882 138 K CB 0.484 33.038 32.500 0.090 0.000 1.522 138 K HN -0.201 nan 8.250 nan 0.000 0.412 139 W N 2.131 123.503 121.300 0.121 0.000 2.238 139 W HA 0.180 4.839 4.660 -0.002 0.000 0.321 139 W C 0.414 176.984 176.519 0.084 0.000 1.293 139 W CA -0.164 57.240 57.345 0.099 0.000 1.204 139 W CB 0.679 30.176 29.460 0.061 0.000 1.167 139 W HN 0.318 nan 8.180 nan 0.000 0.553 140 E N 3.828 124.239 120.200 0.352 0.000 2.418 140 E HA 0.037 4.386 4.350 -0.002 0.000 0.261 140 E C -1.811 174.886 176.600 0.161 0.000 1.070 140 E CA -1.338 55.193 56.400 0.217 0.000 0.931 140 E CB -0.263 29.521 29.700 0.139 0.000 0.954 140 E HN 0.054 nan 8.360 nan 0.000 0.439 141 P HA 0.005 nan 4.420 nan 0.000 0.270 141 P C -0.503 176.809 177.300 0.019 0.000 1.223 141 P CA -0.020 63.122 63.100 0.069 0.000 0.785 141 P CB 0.604 32.336 31.700 0.055 0.000 0.923 142 S N -0.868 114.836 115.700 0.008 0.000 2.651 142 S HA 0.724 5.193 4.470 -0.002 0.000 0.279 142 S C -0.999 173.620 174.600 0.031 0.000 1.148 142 S CA -0.623 57.562 58.200 -0.026 0.000 0.837 142 S CB 1.290 64.401 63.200 -0.148 0.000 1.138 142 S HN 0.277 nan 8.310 nan 0.000 0.478 143 T N 1.312 115.879 114.554 0.020 0.000 2.847 143 T HA 0.455 4.804 4.350 -0.002 0.000 0.291 143 T C -1.007 173.754 174.700 0.101 0.000 0.998 143 T CA -0.422 61.718 62.100 0.067 0.000 0.967 143 T CB 1.260 70.144 68.868 0.026 0.000 0.954 143 T HN 0.724 nan 8.240 nan 0.000 0.441 144 E N 2.776 123.068 120.200 0.155 0.000 2.283 144 E HA 0.307 4.656 4.350 -0.002 0.000 0.278 144 E C -0.405 176.251 176.600 0.094 0.000 1.027 144 E CA -0.685 55.786 56.400 0.118 0.000 0.843 144 E CB 0.763 30.588 29.700 0.209 0.000 1.062 144 E HN 0.344 nan 8.360 nan 0.000 0.401 145 K N 4.784 125.207 120.400 0.037 0.000 2.213 145 K HA 0.336 4.655 4.320 -0.002 0.000 0.270 145 K C -1.367 175.152 176.600 -0.135 0.000 1.002 145 K CA -0.620 55.606 56.287 -0.102 0.000 0.868 145 K CB 0.577 33.053 32.500 -0.041 0.000 1.093 145 K HN 0.422 nan 8.250 nan 0.000 0.454 146 L N 5.183 126.217 121.223 -0.315 0.000 2.386 146 L HA 0.472 4.811 4.340 -0.002 0.000 0.271 146 L C -0.265 176.468 176.870 -0.229 0.000 0.993 146 L CA -0.689 53.972 54.840 -0.299 0.000 0.819 146 L CB 1.704 43.460 42.059 -0.504 0.000 1.294 146 L HN 0.749 nan 8.230 nan 0.000 0.414 147 H N 0.983 119.931 119.070 -0.204 0.000 2.985 147 H HA 0.672 5.227 4.556 -0.002 0.000 0.360 147 H C -1.436 173.821 175.328 -0.118 0.000 1.221 147 H CA -1.019 54.941 56.048 -0.146 0.000 1.121 147 H CB 1.323 31.009 29.762 -0.126 0.000 1.854 147 H HN 0.256 nan 8.280 nan 0.000 0.551 148 V N 1.690 121.550 119.914 -0.091 0.000 2.509 148 V HA 0.396 4.515 4.120 -0.002 0.000 0.284 148 V C 0.271 176.352 176.094 -0.022 0.000 1.047 148 V CA -0.413 61.808 62.300 -0.132 0.000 0.952 148 V CB 0.964 32.753 31.823 -0.057 0.000 0.988 148 V HN 0.802 nan 8.190 nan 0.000 0.469 149 R N 3.373 123.823 120.500 -0.082 0.000 2.515 149 R HA 0.407 4.746 4.340 -0.002 0.000 0.291 149 R C -0.745 175.545 176.300 -0.017 0.000 1.046 149 R CA -0.334 55.768 56.100 0.004 0.000 0.914 149 R CB 0.835 31.163 30.300 0.047 0.000 1.191 149 R HN 0.719 nan 8.270 nan 0.000 0.435 150 D N 3.934 124.335 120.400 0.002 0.000 2.686 150 D HA -0.184 4.455 4.640 -0.002 0.000 0.235 150 D C 0.643 176.947 176.300 0.006 0.000 1.160 150 D CA 1.993 55.994 54.000 0.003 0.000 0.645 150 D CB -1.216 39.586 40.800 0.002 0.000 1.039 150 D HN 1.140 nan 8.370 nan 0.000 0.423 151 G N -1.187 107.617 108.800 0.006 0.000 2.187 151 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.261 151 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.261 151 G C 0.303 175.226 174.900 0.038 0.000 1.000 151 G CA 0.844 45.958 45.100 0.024 0.000 0.718 151 G HN 0.543 nan 8.290 nan 0.000 0.519 152 L N -1.105 120.111 121.223 -0.012 0.000 2.319 152 L HA 0.782 5.121 4.340 -0.002 0.000 0.267 152 L C 0.045 176.788 176.870 -0.211 0.000 1.011 152 L CA -1.464 53.353 54.840 -0.039 0.000 0.818 152 L CB 1.715 43.772 42.059 -0.003 0.000 1.316 152 L HN 0.056 nan 8.230 nan 0.000 0.432 153 L N 1.941 122.923 121.223 -0.401 0.000 2.264 153 L HA 0.538 4.877 4.340 -0.002 0.000 0.289 153 L C -0.729 176.037 176.870 -0.174 0.000 1.044 153 L CA -0.088 54.468 54.840 -0.473 0.000 0.807 153 L CB 1.472 42.938 42.059 -0.989 0.000 1.192 153 L HN 0.233 nan 8.230 nan 0.000 0.425 154 V N 4.783 124.513 119.914 -0.306 0.000 2.448 154 V HA 0.757 4.876 4.120 -0.002 0.000 0.295 154 V C 0.481 176.476 176.094 -0.165 0.000 1.025 154 V CA -0.418 61.721 62.300 -0.269 0.000 0.859 154 V CB 1.421 32.979 31.823 -0.441 0.000 0.988 154 V HN 0.900 nan 8.190 nan 0.000 0.431 155 G N 3.134 111.952 108.800 0.031 0.000 2.415 155 G HA2 0.641 4.600 3.960 -0.002 0.000 0.327 155 G HA3 0.641 4.600 3.960 -0.002 0.000 0.327 155 G C -0.896 174.029 174.900 0.041 0.000 1.182 155 G CA -0.597 44.560 45.100 0.095 0.000 0.924 155 G HN 0.695 nan 8.290 nan 0.000 0.470 156 N N -0.028 118.699 118.700 0.045 0.000 2.269 156 N HA 0.692 5.431 4.740 -0.002 0.000 0.304 156 N C -0.902 174.617 175.510 0.015 0.000 1.072 156 N CA -0.571 52.501 53.050 0.035 0.000 0.802 156 N CB 2.520 41.032 38.487 0.042 0.000 1.348 156 N HN 0.405 nan 8.380 nan 0.000 0.484 157 I N 0.603 121.164 120.570 -0.015 0.000 2.607 157 I HA 0.317 4.486 4.170 -0.002 0.000 0.290 157 I C -1.002 175.033 176.117 -0.137 0.000 1.129 157 I CA -0.961 60.274 61.300 -0.108 0.000 1.042 157 I CB 1.923 39.754 38.000 -0.282 0.000 1.242 157 I HN 0.328 nan 8.210 nan 0.000 0.421 158 N N 7.334 125.964 118.700 -0.116 0.000 2.439 158 N HA 0.360 5.099 4.740 -0.002 0.000 0.243 158 N C -0.659 174.748 175.510 -0.172 0.000 1.088 158 N CA -0.155 52.829 53.050 -0.111 0.000 0.940 158 N CB 1.027 39.476 38.487 -0.063 0.000 1.180 158 N HN 0.443 nan 8.380 nan 0.000 0.505 159 M N 1.145 120.609 119.600 -0.227 0.000 2.528 159 M HA 0.610 5.089 4.480 -0.002 0.000 0.318 159 M C -0.029 176.304 176.300 0.055 0.000 1.195 159 M CA -0.854 54.304 55.300 -0.235 0.000 1.000 159 M CB 1.712 33.884 32.600 -0.713 0.000 1.615 159 M HN 0.374 nan 8.290 nan 0.000 0.469 160 A N 2.569 125.530 122.820 0.235 0.000 2.459 160 A HA 0.749 5.068 4.320 -0.002 0.000 0.296 160 A C -1.458 176.361 177.584 0.393 0.000 1.039 160 A CA -0.665 51.535 52.037 0.272 0.000 0.698 160 A CB 1.280 20.329 19.000 0.081 0.000 1.261 160 A HN 0.798 nan 8.150 nan 0.000 0.405 161 L N 2.611 123.988 121.223 0.257 0.000 2.257 161 L HA 0.359 4.698 4.340 -0.002 0.000 0.290 161 L C -0.247 176.721 176.870 0.164 0.000 1.044 161 L CA -0.815 54.057 54.840 0.052 0.000 0.810 161 L CB 1.350 43.341 42.059 -0.113 0.000 1.193 161 L HN 0.727 nan 8.230 nan 0.000 0.425 162 L N 5.212 126.503 121.223 0.112 0.000 2.462 162 L HA 0.185 4.524 4.340 -0.002 0.000 0.272 162 L C -0.371 176.434 176.870 -0.108 0.000 1.166 162 L CA 0.739 55.522 54.840 -0.094 0.000 0.880 162 L CB 0.216 42.244 42.059 -0.052 0.000 1.142 162 L HN 0.401 nan 8.230 nan 0.000 0.473 163 L N 4.234 125.366 121.223 -0.151 0.000 2.334 163 L HA 0.396 4.735 4.340 -0.002 0.000 0.275 163 L C 0.429 177.238 176.870 -0.102 0.000 1.036 163 L CA -0.797 53.979 54.840 -0.106 0.000 0.807 163 L CB 1.359 43.366 42.059 -0.087 0.000 1.231 163 L HN 0.629 nan 8.230 nan 0.000 0.438 164 E N 1.540 121.687 120.200 -0.087 0.000 2.529 164 E HA 0.082 4.431 4.350 -0.002 0.000 0.259 164 E C 0.878 177.438 176.600 -0.067 0.000 0.966 164 E CA 0.863 57.221 56.400 -0.070 0.000 0.937 164 E CB 0.316 29.977 29.700 -0.066 0.000 0.923 164 E HN 0.801 nan 8.360 nan 0.000 0.468 165 G N 2.708 111.474 108.800 -0.057 0.000 2.141 165 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.242 165 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.242 165 G C 0.581 175.449 174.900 -0.053 0.000 0.982 165 G CA 0.058 45.129 45.100 -0.048 0.000 0.662 165 G HN 1.550 nan 8.290 nan 0.000 0.527 166 G N -1.673 107.083 108.800 -0.074 0.000 2.758 166 G HA2 0.519 4.478 3.960 -0.002 0.000 0.686 166 G HA3 0.519 4.478 3.960 -0.002 0.000 0.686 166 G C 1.179 176.013 174.900 -0.110 0.000 1.389 166 G CA 0.944 45.988 45.100 -0.092 0.000 0.845 166 G HN 2.701 nan 8.290 nan 0.000 0.572 167 G N -0.644 108.067 108.800 -0.150 0.000 2.746 167 G HA2 0.382 4.341 3.960 -0.002 0.000 0.685 167 G HA3 0.382 4.341 3.960 -0.002 0.000 0.685 167 G C -0.625 174.134 174.900 -0.234 0.000 1.350 167 G CA 0.560 45.600 45.100 -0.100 0.000 0.837 167 G HN 2.019 nan 8.290 nan 0.000 0.564 168 H N -1.283 117.838 119.070 0.084 0.000 2.637 168 H HA 0.587 5.142 4.556 -0.002 0.000 0.363 168 H C -0.955 174.491 175.328 0.197 0.000 1.131 168 H CA -0.477 55.642 56.048 0.119 0.000 1.183 168 H CB 1.924 31.745 29.762 0.098 0.000 1.637 168 H HN 0.733 nan 8.280 nan 0.000 0.531 169 Y N 3.812 124.228 120.300 0.192 0.000 2.334 169 Y HA 0.391 4.940 4.550 -0.002 0.000 0.336 169 Y C -1.460 174.598 175.900 0.264 0.000 0.960 169 Y CA -1.077 57.132 58.100 0.182 0.000 1.164 169 Y CB 0.354 38.881 38.460 0.113 0.000 1.155 169 Y HN 0.479 nan 8.280 nan 0.000 0.478 170 L N 6.255 127.504 121.223 0.043 0.000 2.375 170 L HA 0.535 4.874 4.340 -0.002 0.000 0.271 170 L C -0.279 176.538 176.870 -0.089 0.000 1.107 170 L CA -0.739 54.106 54.840 0.008 0.000 0.806 170 L CB 1.137 43.221 42.059 0.041 0.000 1.146 170 L HN 0.752 nan 8.230 nan 0.000 0.447 171 C N 1.671 120.938 119.300 -0.056 0.000 2.782 171 C HA 0.420 4.879 4.460 -0.002 0.000 0.328 171 C C -1.175 173.761 174.990 -0.091 0.000 1.145 171 C CA -0.682 58.211 59.018 -0.208 0.000 1.358 171 C CB 1.581 29.082 27.740 -0.397 0.000 1.841 171 C HN 0.776 nan 8.230 nan 0.000 0.477 172 D N 3.828 124.180 120.400 -0.079 0.000 2.233 172 D HA 0.415 5.054 4.640 -0.002 0.000 0.240 172 D C -0.887 175.485 176.300 0.120 0.000 1.074 172 D CA 0.063 54.062 54.000 -0.001 0.000 0.838 172 D CB 1.194 41.977 40.800 -0.027 0.000 1.124 172 D HN 0.354 nan 8.370 nan 0.000 0.475 173 F N 1.758 121.583 119.950 -0.209 0.000 2.415 173 F HA 0.288 4.813 4.527 -0.002 0.000 0.348 173 F C 0.811 176.516 175.800 -0.157 0.000 1.119 173 F CA -0.824 57.047 58.000 -0.214 0.000 1.069 173 F CB 1.300 40.142 39.000 -0.263 0.000 1.124 173 F HN 0.001 nan 8.300 nan 0.000 0.472 174 K N 2.546 122.929 120.400 -0.028 0.000 2.358 174 K HA 0.604 4.923 4.320 -0.002 0.000 0.260 174 K C -1.173 175.354 176.600 -0.122 0.000 0.956 174 K CA -0.311 55.945 56.287 -0.052 0.000 0.834 174 K CB 1.104 33.572 32.500 -0.052 0.000 1.102 174 K HN 0.665 nan 8.250 nan 0.000 0.431 175 T N 2.284 116.742 114.554 -0.161 0.000 2.841 175 T HA 0.303 4.652 4.350 -0.002 0.000 0.283 175 T C -0.852 173.617 174.700 -0.384 0.000 1.000 175 T CA -0.624 61.278 62.100 -0.330 0.000 0.977 175 T CB 1.711 70.222 68.868 -0.594 0.000 0.979 175 T HN 0.456 nan 8.240 nan 0.000 0.446 176 T N 3.344 117.711 114.554 -0.311 0.000 2.772 176 T HA 0.470 4.819 4.350 -0.002 0.000 0.288 176 T C -0.928 173.678 174.700 -0.155 0.000 0.994 176 T CA -0.477 61.498 62.100 -0.207 0.000 0.951 176 T CB 0.104 68.925 68.868 -0.078 0.000 0.933 176 T HN 0.398 nan 8.240 nan 0.000 0.447 177 Y N 2.051 122.444 120.300 0.156 0.000 2.323 177 Y HA 0.532 5.081 4.550 -0.001 0.000 0.331 177 Y C 0.662 176.751 175.900 0.315 0.000 1.092 177 Y CA -0.912 57.400 58.100 0.352 0.000 1.150 177 Y CB 1.193 39.877 38.460 0.374 0.000 1.200 177 Y HN 0.379 nan 8.280 nan 0.000 0.472 178 K N 2.554 123.310 120.400 0.594 0.000 2.656 178 K HA 0.716 5.035 4.320 -0.002 0.000 0.241 178 K C -1.119 175.695 176.600 0.358 0.000 0.967 178 K CA -0.525 56.002 56.287 0.400 0.000 0.946 178 K CB 0.729 33.365 32.500 0.227 0.000 1.164 178 K HN 0.843 nan 8.250 nan 0.000 0.459 179 A N 3.431 126.395 122.820 0.241 0.000 2.425 179 A HA 0.183 4.502 4.320 -0.002 0.000 0.249 179 A C 0.179 177.752 177.584 -0.018 0.000 1.084 179 A CA -0.102 51.904 52.037 -0.051 0.000 0.781 179 A CB 0.335 19.039 19.000 -0.493 0.000 1.019 179 A HN 0.852 nan 8.150 nan 0.000 0.490 180 K N 0.648 121.017 120.400 -0.051 0.000 2.520 180 K HA 0.096 4.415 4.320 -0.002 0.000 0.205 180 K C 0.046 176.607 176.600 -0.065 0.000 1.035 180 K CA 0.349 56.609 56.287 -0.044 0.000 1.188 180 K CB -0.168 32.304 32.500 -0.046 0.000 0.894 180 K HN 0.751 nan 8.250 nan 0.000 0.497 181 K N -2.163 118.181 120.400 -0.094 0.000 2.607 181 K HA 0.194 4.513 4.320 -0.002 0.000 0.287 181 K C -1.031 175.506 176.600 -0.104 0.000 0.996 181 K CA -0.899 55.338 56.287 -0.084 0.000 0.876 181 K CB 1.169 33.619 32.500 -0.083 0.000 1.496 181 K HN -0.256 nan 8.250 nan 0.000 0.415 182 V N 2.272 122.143 119.914 -0.071 0.000 2.485 182 V HA 0.171 4.290 4.120 -0.002 0.000 0.287 182 V C 0.325 176.361 176.094 -0.097 0.000 1.022 182 V CA -0.168 62.094 62.300 -0.064 0.000 1.067 182 V CB 0.287 32.092 31.823 -0.030 0.000 0.967 182 V HN 0.537 nan 8.190 nan 0.000 0.479 183 V N 3.191 123.028 119.914 -0.129 0.000 2.960 183 V HA 0.665 4.784 4.120 -0.002 0.000 0.315 183 V C -0.233 175.817 176.094 -0.073 0.000 1.087 183 V CA -1.070 61.137 62.300 -0.156 0.000 0.982 183 V CB 1.869 33.488 31.823 -0.341 0.000 1.039 183 V HN 0.920 nan 8.190 nan 0.000 0.437 184 Q N 2.623 122.390 119.800 -0.055 0.000 2.314 184 Q HA 0.576 4.915 4.340 -0.002 0.000 0.258 184 Q C -1.173 174.837 176.000 0.017 0.000 0.954 184 Q CA -0.519 55.281 55.803 -0.005 0.000 0.890 184 Q CB 1.322 30.061 28.738 0.001 0.000 1.210 184 Q HN 0.780 nan 8.270 nan 0.000 0.410 185 L N 4.618 125.878 121.223 0.061 0.000 2.334 185 L HA 0.511 4.850 4.340 -0.002 0.000 0.277 185 L C -1.881 175.038 176.870 0.081 0.000 1.075 185 L CA -2.295 52.598 54.840 0.088 0.000 0.804 185 L CB 0.988 43.097 42.059 0.084 0.000 1.174 185 L HN 0.694 nan 8.230 nan 0.000 0.438 186 P HA 0.221 nan 4.420 nan 0.000 0.279 186 P C -1.158 176.240 177.300 0.164 0.000 1.252 186 P CA -0.618 62.542 63.100 0.100 0.000 0.811 186 P CB 1.006 32.752 31.700 0.077 0.000 1.035 187 D N -0.384 120.153 120.400 0.229 0.000 2.398 187 D HA 0.279 4.918 4.640 -0.002 0.000 0.247 187 D C 0.294 176.765 176.300 0.285 0.000 1.227 187 D CA -0.018 54.124 54.000 0.237 0.000 0.980 187 D CB 0.255 41.224 40.800 0.282 0.000 1.106 187 D HN 0.397 nan 8.370 nan 0.000 0.493 188 A N 1.168 124.085 122.820 0.162 0.000 2.546 188 A HA 0.272 4.591 4.320 -0.002 0.000 0.243 188 A C 0.279 177.923 177.584 0.100 0.000 1.063 188 A CA 0.334 52.401 52.037 0.050 0.000 0.757 188 A CB -0.307 18.666 19.000 -0.044 0.000 0.991 188 A HN 0.730 nan 8.150 nan 0.000 0.503 189 H N -0.179 118.774 119.070 -0.195 0.000 3.015 189 H HA 0.731 5.287 4.556 -0.001 0.000 0.282 189 H C -1.778 173.206 175.328 -0.573 0.000 1.508 189 H CA -1.154 54.732 56.048 -0.271 0.000 1.209 189 H CB 0.909 30.576 29.762 -0.159 0.000 1.869 189 H HN 0.410 nan 8.280 nan 0.000 0.591 190 F N -0.168 119.815 119.950 0.054 0.000 2.546 190 F HA 0.525 5.051 4.527 -0.002 0.000 0.320 190 F C -0.262 175.489 175.800 -0.083 0.000 1.076 190 F CA -1.064 56.907 58.000 -0.048 0.000 0.928 190 F CB 2.494 41.478 39.000 -0.026 0.000 1.189 190 F HN 0.205 nan 8.300 nan 0.000 0.465 191 V N 2.216 122.146 119.914 0.027 0.000 2.407 191 V HA 0.295 4.414 4.120 -0.002 0.000 0.291 191 V C -0.821 175.127 176.094 -0.243 0.000 1.018 191 V CA -0.870 61.321 62.300 -0.183 0.000 0.842 191 V CB 1.494 33.135 31.823 -0.305 0.000 0.996 191 V HN 0.602 nan 8.190 nan 0.000 0.426 192 D N 3.638 123.889 120.400 -0.249 0.000 2.256 192 D HA 0.398 5.037 4.640 -0.002 0.000 0.250 192 D C -0.235 175.864 176.300 -0.335 0.000 1.093 192 D CA 0.061 53.937 54.000 -0.205 0.000 0.882 192 D CB 0.812 41.517 40.800 -0.158 0.000 1.185 192 D HN 0.532 nan 8.370 nan 0.000 0.437 193 H N 1.340 120.349 119.070 -0.101 0.000 2.747 193 H HA 0.531 5.086 4.556 -0.002 0.000 0.371 193 H C -0.260 175.033 175.328 -0.058 0.000 1.161 193 H CA -0.694 55.299 56.048 -0.091 0.000 1.167 193 H CB 2.694 32.388 29.762 -0.113 0.000 1.732 193 H HN 0.208 nan 8.280 nan 0.000 0.544 194 R N 2.214 122.795 120.500 0.135 0.000 2.510 194 R HA 0.352 4.691 4.340 -0.002 0.000 0.294 194 R C -1.626 174.791 176.300 0.195 0.000 1.056 194 R CA -0.514 55.679 56.100 0.155 0.000 0.918 194 R CB 1.612 32.010 30.300 0.163 0.000 1.187 194 R HN 0.623 nan 8.270 nan 0.000 0.437 195 I N 2.992 123.672 120.570 0.184 0.000 2.412 195 I HA 0.408 4.577 4.170 -0.002 0.000 0.296 195 I C -1.001 175.288 176.117 0.287 0.000 0.987 195 I CA -0.366 61.062 61.300 0.213 0.000 1.180 195 I CB 1.497 39.588 38.000 0.151 0.000 1.340 195 I HN 0.686 nan 8.210 nan 0.000 0.455 196 E N 7.109 127.496 120.200 0.312 0.000 2.304 196 E HA 0.397 4.746 4.350 -0.002 0.000 0.277 196 E C -1.232 175.506 176.600 0.230 0.000 0.898 196 E CA -0.662 55.895 56.400 0.262 0.000 0.764 196 E CB 2.579 32.413 29.700 0.223 0.000 1.216 196 E HN 0.496 nan 8.360 nan 0.000 0.419 197 I N 4.327 125.011 120.570 0.191 0.000 2.436 197 I HA 0.023 4.192 4.170 -0.002 0.000 0.289 197 I C 1.101 177.267 176.117 0.082 0.000 1.083 197 I CA 0.162 61.548 61.300 0.144 0.000 1.372 197 I CB 0.474 38.568 38.000 0.156 0.000 1.408 197 I HN 0.539 nan 8.210 nan 0.000 0.516 198 L N 6.147 127.403 121.223 0.056 0.000 2.477 198 L HA 0.345 4.684 4.340 -0.002 0.000 0.220 198 L C 0.937 177.791 176.870 -0.026 0.000 1.106 198 L CA 0.011 54.855 54.840 0.008 0.000 0.851 198 L CB -0.188 41.871 42.059 0.000 0.000 0.994 198 L HN 0.778 nan 8.230 nan 0.000 0.462 199 G N 0.373 109.147 108.800 -0.044 0.000 2.556 199 G HA2 0.391 4.350 3.960 -0.002 0.000 0.294 199 G HA3 0.391 4.350 3.960 -0.002 0.000 0.294 199 G C -1.967 172.832 174.900 -0.168 0.000 1.516 199 G CA -0.591 44.450 45.100 -0.098 0.000 0.824 199 G HN 0.234 nan 8.290 nan 0.000 0.535 200 N N -0.564 117.977 118.700 -0.265 0.000 2.710 200 N HA 0.618 5.357 4.740 -0.002 0.000 0.257 200 N C -1.068 174.213 175.510 -0.383 0.000 1.327 200 N CA -0.843 51.959 53.050 -0.415 0.000 0.861 200 N CB 2.196 40.186 38.487 -0.829 0.000 1.532 200 N HN 0.583 nan 8.380 nan 0.000 0.499 201 D N -0.192 120.000 120.400 -0.347 0.000 2.506 201 D HA 0.389 5.028 4.640 -0.002 0.000 0.272 201 D C 0.626 176.750 176.300 -0.294 0.000 1.214 201 D CA -0.452 53.395 54.000 -0.255 0.000 1.067 201 D CB 0.232 40.938 40.800 -0.157 0.000 1.117 201 D HN 0.415 nan 8.370 nan 0.000 0.578 202 S N -0.706 114.888 115.700 -0.176 0.000 2.422 202 S HA -0.213 4.256 4.470 -0.002 0.000 0.248 202 S C 0.603 175.152 174.600 -0.086 0.000 1.069 202 S CA 1.872 59.997 58.200 -0.125 0.000 1.214 202 S CB -0.482 62.674 63.200 -0.074 0.000 1.122 202 S HN 0.601 nan 8.310 nan 0.000 0.432 203 D N -0.453 119.922 120.400 -0.041 0.000 2.755 203 D HA 0.293 4.932 4.640 -0.002 0.000 0.257 203 D C -0.688 175.685 176.300 0.120 0.000 1.291 203 D CA -0.234 53.797 54.000 0.052 0.000 0.836 203 D CB -0.028 40.768 40.800 -0.006 0.000 1.059 203 D HN 0.457 nan 8.370 nan 0.000 0.486 204 Y N 0.086 120.286 120.300 -0.167 0.000 3.721 204 Y HA -0.322 4.228 4.550 -0.001 0.000 0.218 204 Y C 1.537 177.313 175.900 -0.207 0.000 1.188 204 Y CA 0.006 57.942 58.100 -0.272 0.000 1.607 204 Y CB -1.993 36.253 38.460 -0.355 0.000 1.496 204 Y HN 0.203 nan 8.280 nan 0.000 0.626 205 N N 0.654 119.336 118.700 -0.031 0.000 2.166 205 N HA -0.083 4.656 4.740 -0.002 0.000 0.186 205 N C 0.371 175.872 175.510 -0.016 0.000 1.019 205 N CA 1.453 54.503 53.050 -0.001 0.000 0.856 205 N CB 0.070 38.551 38.487 -0.009 0.000 0.993 205 N HN 0.489 nan 8.380 nan 0.000 0.426 206 K N 0.638 120.988 120.400 -0.084 0.000 2.376 206 K HA 0.514 4.833 4.320 -0.002 0.000 0.257 206 K C -1.238 175.264 176.600 -0.164 0.000 0.939 206 K CA -0.400 55.837 56.287 -0.082 0.000 0.809 206 K CB 3.038 35.498 32.500 -0.066 0.000 1.121 206 K HN -0.287 nan 8.250 nan 0.000 0.425 207 V N 3.053 122.884 119.914 -0.138 0.000 2.623 207 V HA 0.297 4.416 4.120 -0.002 0.000 0.304 207 V C -0.704 175.357 176.094 -0.056 0.000 1.054 207 V CA -0.928 61.261 62.300 -0.185 0.000 0.882 207 V CB 1.972 33.551 31.823 -0.407 0.000 1.002 207 V HN 0.625 nan 8.190 nan 0.000 0.424 208 K N 4.073 124.447 120.400 -0.044 0.000 2.240 208 K HA 0.690 5.009 4.320 -0.002 0.000 0.271 208 K C -1.529 175.108 176.600 0.062 0.000 1.018 208 K CA -0.571 55.724 56.287 0.015 0.000 0.874 208 K CB 1.338 33.839 32.500 0.002 0.000 1.098 208 K HN 0.501 nan 8.250 nan 0.000 0.458 209 L N 5.455 126.741 121.223 0.105 0.000 2.386 209 L HA 0.462 4.801 4.340 -0.002 0.000 0.271 209 L C -1.802 175.179 176.870 0.185 0.000 0.993 209 L CA -0.650 54.285 54.840 0.158 0.000 0.819 209 L CB 1.462 43.624 42.059 0.172 0.000 1.294 209 L HN 0.667 nan 8.230 nan 0.000 0.414 210 Y N 3.580 123.918 120.300 0.064 0.000 2.477 210 Y HA 0.681 5.230 4.550 -0.002 0.000 0.347 210 Y C -1.126 174.815 175.900 0.069 0.000 0.981 210 Y CA -0.450 57.676 58.100 0.043 0.000 1.033 210 Y CB 1.642 40.126 38.460 0.039 0.000 1.245 210 Y HN 0.727 nan 8.280 nan 0.000 0.455 211 E N 4.074 123.905 120.200 -0.614 0.000 2.314 211 E HA 0.240 4.589 4.350 -0.002 0.000 0.272 211 E C -2.082 174.129 176.600 -0.649 0.000 0.884 211 E CA -0.877 55.258 56.400 -0.441 0.000 0.753 211 E CB 1.873 31.483 29.700 -0.149 0.000 1.213 211 E HN 0.941 nan 8.360 nan 0.000 0.432 212 H N 1.124 119.981 119.070 -0.356 0.000 2.589 212 H HA 0.723 5.278 4.556 -0.002 0.000 0.351 212 H C -1.695 173.581 175.328 -0.087 0.000 1.074 212 H CA -0.645 55.291 56.048 -0.187 0.000 1.203 212 H CB 1.656 31.428 29.762 0.017 0.000 1.558 212 H HN 0.506 nan 8.280 nan 0.000 0.522 213 A N 4.359 127.278 122.820 0.164 0.000 2.488 213 A HA 0.579 4.898 4.320 -0.002 0.000 0.298 213 A C -1.688 175.842 177.584 -0.091 0.000 1.044 213 A CA -0.524 51.449 52.037 -0.107 0.000 0.693 213 A CB 1.568 20.454 19.000 -0.189 0.000 1.272 213 A HN 0.416 nan 8.150 nan 0.000 0.402 214 V N 1.165 120.947 119.914 -0.220 0.000 2.668 214 V HA 0.714 4.833 4.120 -0.002 0.000 0.304 214 V C 0.396 176.321 176.094 -0.281 0.000 1.071 214 V CA -0.350 61.833 62.300 -0.195 0.000 0.894 214 V CB 1.471 33.217 31.823 -0.128 0.000 1.008 214 V HN 1.513 nan 8.190 nan 0.000 0.425 215 A N 5.379 127.949 122.820 -0.417 0.000 2.316 215 A HA 0.992 5.311 4.320 -0.002 0.000 0.284 215 A C 0.093 177.497 177.584 -0.301 0.000 1.115 215 A CA -0.407 51.343 52.037 -0.479 0.000 0.812 215 A CB 0.782 19.057 19.000 -1.208 0.000 1.064 215 A HN 1.094 nan 8.150 nan 0.000 0.489 216 R N 0.095 120.505 120.500 -0.150 0.000 2.712 216 R HA 0.552 4.891 4.340 -0.002 0.000 0.272 216 R C -1.685 174.645 176.300 0.051 0.000 1.032 216 R CA -0.855 55.195 56.100 -0.084 0.000 0.874 216 R CB 0.428 30.722 30.300 -0.010 0.000 1.256 216 R HN 0.475 nan 8.270 nan 0.000 0.468 217 Y N 0.238 120.652 120.300 0.190 0.000 2.282 217 Y HA 0.328 4.877 4.550 -0.002 0.000 0.335 217 Y C 1.256 177.309 175.900 0.254 0.000 1.335 217 Y CA -0.389 57.884 58.100 0.287 0.000 1.529 217 Y CB 0.792 39.357 38.460 0.176 0.000 1.429 217 Y HN 0.671 nan 8.280 nan 0.000 0.563 218 S N 2.414 118.395 115.700 0.469 0.000 2.552 218 S HA 0.042 4.511 4.470 -0.002 0.000 0.289 218 S C -1.401 173.253 174.600 0.090 0.000 1.304 218 S CA -1.089 57.179 58.200 0.113 0.000 1.063 218 S CB 0.175 63.458 63.200 0.139 0.000 0.848 218 S HN 0.505 nan 8.310 nan 0.000 0.499 219 P HA 0.133 nan 4.420 nan 0.000 0.236 219 P C -0.264 177.047 177.300 0.020 0.000 1.177 219 P CA 0.373 63.482 63.100 0.015 0.000 0.773 219 P CB -0.019 31.666 31.700 -0.024 0.000 0.878 220 L N 1.978 123.209 121.223 0.013 0.000 2.281 220 L HA 0.342 4.681 4.340 -0.002 0.000 0.285 220 L C -2.010 174.884 176.870 0.040 0.000 1.074 220 L CA -2.179 52.672 54.840 0.018 0.000 0.817 220 L CB -0.163 41.899 42.059 0.005 0.000 1.168 220 L HN -0.178 nan 8.230 nan 0.000 0.434 221 P HA 0.045 nan 4.420 nan 0.000 0.268 221 P C -0.182 177.156 177.300 0.063 0.000 1.204 221 P CA -0.172 62.959 63.100 0.052 0.000 0.768 221 P CB 0.891 32.619 31.700 0.046 0.000 0.842 222 S N 1.691 117.441 115.700 0.083 0.000 2.564 222 S HA 0.012 4.481 4.470 -0.002 0.000 0.278 222 S C 1.059 175.721 174.600 0.103 0.000 1.333 222 S CA -0.342 57.925 58.200 0.112 0.000 1.048 222 S CB 0.171 63.489 63.200 0.196 0.000 0.900 222 S HN 0.278 nan 8.310 nan 0.000 0.505 223 Q N 2.224 122.082 119.800 0.097 0.000 2.398 223 Q HA 0.195 4.534 4.340 -0.002 0.000 0.204 223 Q C -0.197 175.873 176.000 0.117 0.000 0.932 223 Q CA 0.466 56.322 55.803 0.088 0.000 0.916 223 Q CB 0.267 29.043 28.738 0.064 0.000 1.024 223 Q HN 0.493 nan 8.270 nan 0.000 0.504 224 V N 0.792 120.800 119.914 0.155 0.000 2.483 224 V HA 0.224 4.343 4.120 -0.002 0.000 0.297 224 V C -0.807 175.458 176.094 0.286 0.000 1.027 224 V CA -1.262 61.156 62.300 0.198 0.000 0.855 224 V CB 1.580 33.495 31.823 0.154 0.000 0.995 224 V HN 0.269 nan 8.190 nan 0.000 0.424 225 W N 5.344 126.700 121.300 0.094 0.000 2.223 225 W HA 0.372 5.031 4.660 -0.001 0.000 0.334 225 W C 0.863 177.450 176.519 0.114 0.000 1.334 225 W CA 0.879 58.240 57.345 0.026 0.000 1.246 225 W CB 0.412 29.861 29.460 -0.018 0.000 1.184 225 W HN 0.925 nan 8.180 nan 0.000 0.563 226 H N 0.470 118.955 119.070 -0.975 0.000 4.628 226 H HA 0.240 4.795 4.556 -0.001 0.000 0.104 226 H C 0.302 174.898 175.328 -1.221 0.000 1.244 226 H CA 0.055 55.596 56.048 -0.845 0.000 0.821 226 H CB -0.095 29.496 29.762 -0.285 0.000 1.330 226 H HN 0.488 nan 8.280 nan 0.000 0.172 227 H N 0.292 118.787 119.070 -0.958 0.000 2.767 227 H HA 0.131 4.686 4.556 -0.001 0.000 0.380 227 H C 0.226 175.174 175.328 -0.632 0.000 1.409 227 H CA -0.239 55.319 56.048 -0.816 0.000 1.463 227 H CB 0.595 29.960 29.762 -0.662 0.000 1.514 227 H HN 0.590 nan 8.280 nan 0.000 0.619 228 H N -0.166 118.619 119.070 -0.474 0.000 2.495 228 H HA 0.107 4.662 4.556 -0.001 0.000 0.350 228 H C -0.605 174.510 175.328 -0.354 0.000 1.202 228 H CA -0.835 55.007 56.048 -0.343 0.000 1.322 228 H CB 0.741 30.414 29.762 -0.149 0.000 1.544 228 H HN 0.826 nan 8.280 nan 0.000 0.565 229 H N 2.099 120.622 119.070 -0.911 0.000 2.565 229 H HA 0.152 4.707 4.556 -0.001 0.000 0.231 229 H C 0.057 175.057 175.328 -0.547 0.000 1.692 229 H CA -0.404 55.303 56.048 -0.570 0.000 1.269 229 H CB -0.299 29.255 29.762 -0.347 0.000 1.615 229 H HN 0.371 nan 8.280 nan 0.000 0.554 230 H N 2.388 121.301 119.070 -0.262 0.000 2.567 230 H HA 0.196 4.751 4.556 -0.001 0.000 0.345 230 H C 0.337 175.562 175.328 -0.170 0.000 1.169 230 H CA -0.772 55.238 56.048 -0.063 0.000 1.227 230 H CB 0.982 30.788 29.762 0.073 0.000 1.607 230 H HN 0.821 nan 8.280 nan 0.000 0.534 231 H N 0.000 118.564 119.070 -0.844 0.000 2.539 231 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 231 H CA 0.000 55.761 56.048 -0.478 0.000 1.023 231 H CB 0.000 29.534 29.762 -0.380 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496