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 3izb_1_C DATA FIRST_RESID 1 DATA SEQUENCE MPRAPRTYSK TYSTPKRPYE SSRLDAELKL AGEFGLKNKK EIYRISFQLS DATA SEQUENCE KIRRAARDLL TRDEKDPKRL FEGNALIRRL VRVGVLSEDK KKLDYVLALK DATA SEQUENCE VEDFLERRLQ TQVYKLGLAK SVHHARVLIT QRHIAVGKQI VNIPSFMVRL DATA SEQUENCE DSEKHIDFAP TSPFGGARPG RVARRNAARK AEASGEAADE ADEADEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.248 176.300 -0.087 0.000 1.140 1 M CA 0.000 55.258 55.300 -0.071 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 2 P HA -0.023 nan 4.420 nan 0.000 0.213 2 P C 0.496 177.719 177.300 -0.128 0.000 1.170 2 P CA 1.202 64.257 63.100 -0.076 0.000 0.893 2 P CB -0.067 31.601 31.700 -0.054 0.000 0.784 3 R N -0.406 120.005 120.500 -0.148 0.000 2.873 3 R HA 0.065 4.405 4.340 -0.000 0.000 0.267 3 R C 1.702 177.852 176.300 -0.249 0.000 1.009 3 R CA 0.689 56.665 56.100 -0.207 0.000 1.152 3 R CB -0.754 29.442 30.300 -0.172 0.000 1.047 3 R HN 0.091 nan 8.270 nan 0.000 0.470 4 A N 3.547 126.165 122.820 -0.338 0.000 1.984 4 A HA -0.231 4.089 4.320 -0.000 0.000 0.224 4 A C -0.561 176.391 177.584 -1.053 0.000 1.256 4 A CA 2.120 53.756 52.037 -0.669 0.000 0.679 4 A CB -1.609 16.980 19.000 -0.686 0.000 0.829 4 A HN 0.578 nan 8.150 nan 0.000 0.483 5 P HA -0.169 nan 4.420 nan 0.000 0.216 5 P C 1.530 178.628 177.300 -0.336 0.000 1.153 5 P CA 1.568 64.339 63.100 -0.549 0.000 0.858 5 P CB -0.224 31.408 31.700 -0.113 0.000 0.789 6 R N -0.573 119.778 120.500 -0.248 0.000 2.091 6 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 6 R C 2.445 178.641 176.300 -0.174 0.000 1.136 6 R CA 2.266 58.263 56.100 -0.173 0.000 0.959 6 R CB -1.544 28.679 30.300 -0.128 0.000 0.856 6 R HN 0.351 nan 8.270 nan 0.000 0.437 7 T N -0.774 113.662 114.554 -0.196 0.000 2.652 7 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 7 T C 1.816 176.483 174.700 -0.054 0.000 1.039 7 T CA 1.375 63.414 62.100 -0.102 0.000 1.153 7 T CB -0.570 68.267 68.868 -0.051 0.000 0.863 7 T HN 0.135 nan 8.240 nan 0.000 0.428 8 Y N 3.071 123.209 120.300 -0.269 0.000 2.128 8 Y HA -0.079 4.471 4.550 -0.000 0.000 0.284 8 Y C 3.321 178.668 175.900 -0.921 0.000 1.154 8 Y CA 0.414 58.212 58.100 -0.504 0.000 1.149 8 Y CB -1.651 36.543 38.460 -0.443 0.000 0.976 8 Y HN 0.522 nan 8.280 nan 0.000 0.505 9 S N 0.247 115.674 115.700 -0.455 0.000 2.365 9 S HA -0.254 4.216 4.470 -0.000 0.000 0.225 9 S C 1.898 176.385 174.600 -0.189 0.000 1.039 9 S CA 1.588 59.590 58.200 -0.330 0.000 1.033 9 S CB -0.490 62.630 63.200 -0.133 0.000 0.887 9 S HN 0.278 nan 8.310 nan 0.000 0.447 10 K N 1.410 121.721 120.400 -0.148 0.000 2.057 10 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 10 K C 2.726 179.279 176.600 -0.077 0.000 1.049 10 K CA 1.780 58.017 56.287 -0.083 0.000 0.931 10 K CB -1.178 31.282 32.500 -0.066 0.000 0.714 10 K HN 0.762 nan 8.250 nan 0.000 0.440 11 T N -1.103 113.370 114.554 -0.136 0.000 2.720 11 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 11 T C 1.718 176.444 174.700 0.044 0.000 1.037 11 T CA 1.268 63.325 62.100 -0.072 0.000 1.144 11 T CB -0.539 68.278 68.868 -0.086 0.000 0.864 11 T HN 0.069 nan 8.240 nan 0.000 0.444 12 Y N 2.946 123.245 120.300 -0.003 0.000 2.165 12 Y HA -0.076 4.474 4.550 -0.000 0.000 0.286 12 Y C 3.295 179.185 175.900 -0.016 0.000 1.155 12 Y CA 0.496 58.587 58.100 -0.015 0.000 1.164 12 Y CB -1.523 36.926 38.460 -0.018 0.000 0.978 12 Y HN 0.525 nan 8.280 nan 0.000 0.513 13 S N -0.743 115.041 115.700 0.140 0.000 2.383 13 S HA -0.199 4.271 4.470 -0.000 0.000 0.229 13 S C 1.752 176.377 174.600 0.042 0.000 1.030 13 S CA 1.844 60.083 58.200 0.065 0.000 1.002 13 S CB -1.126 62.095 63.200 0.034 0.000 0.829 13 S HN 0.605 nan 8.310 nan 0.000 0.467 14 T N -0.206 114.370 114.554 0.036 0.000 3.401 14 T HA 0.398 4.748 4.350 -0.000 0.000 0.225 14 T C -0.835 173.881 174.700 0.027 0.000 0.961 14 T CA 0.643 62.755 62.100 0.020 0.000 1.429 14 T CB -1.020 67.850 68.868 0.005 0.000 1.213 14 T HN 0.490 nan 8.240 nan 0.000 0.440 15 P HA 0.434 nan 4.420 nan 0.000 0.493 15 P C -1.300 176.006 177.300 0.010 0.000 0.671 15 P CA 0.314 63.423 63.100 0.015 0.000 2.306 15 P CB 0.985 32.688 31.700 0.004 0.000 1.089 16 K N -0.083 120.316 120.400 -0.002 0.000 2.636 16 K HA 0.475 4.795 4.320 -0.000 0.000 0.286 16 K C -0.419 176.152 176.600 -0.047 0.000 1.100 16 K CA -0.167 56.109 56.287 -0.019 0.000 0.991 16 K CB 1.274 33.763 32.500 -0.019 0.000 1.323 16 K HN -0.036 nan 8.250 nan 0.000 0.478 17 R N 2.088 122.538 120.500 -0.082 0.000 2.787 17 R HA 0.611 4.951 4.340 -0.000 0.000 0.097 17 R C -1.924 174.304 176.300 -0.120 0.000 0.862 17 R CA -0.653 55.380 56.100 -0.112 0.000 0.681 17 R CB 0.236 30.433 30.300 -0.171 0.000 0.589 17 R HN 0.597 nan 8.270 nan 0.000 0.348 18 P HA 0.506 nan 4.420 nan 0.000 0.342 18 P C -1.633 175.503 177.300 -0.273 0.000 0.791 18 P CA -0.298 62.708 63.100 -0.157 0.000 0.665 18 P CB 1.841 33.528 31.700 -0.021 0.000 1.224 19 Y N -1.672 118.604 120.300 -0.040 0.000 2.192 19 Y HA 0.386 4.936 4.550 -0.000 0.000 0.261 19 Y C -0.402 175.467 175.900 -0.052 0.000 1.647 19 Y CA -0.256 57.821 58.100 -0.038 0.000 1.054 19 Y CB -0.151 38.293 38.460 -0.027 0.000 4.264 19 Y HN 0.686 nan 8.280 nan 0.000 0.214 20 E N -0.139 120.153 120.200 0.153 0.000 2.299 20 E HA 0.676 5.026 4.350 -0.000 0.000 0.260 20 E C -1.569 175.039 176.600 0.013 0.000 1.288 20 E CA -0.559 55.866 56.400 0.042 0.000 0.904 20 E CB 2.025 31.733 29.700 0.014 0.000 1.562 20 E HN 0.712 nan 8.360 nan 0.000 0.462 21 S N -0.895 114.799 115.700 -0.011 0.000 2.669 21 S HA 0.390 4.860 4.470 -0.000 0.000 0.266 21 S C 0.132 174.721 174.600 -0.019 0.000 1.149 21 S CA -0.174 58.018 58.200 -0.013 0.000 0.842 21 S CB 0.959 64.157 63.200 -0.003 0.000 1.160 21 S HN 0.568 nan 8.310 nan 0.000 0.487 22 S N 0.352 116.044 115.700 -0.014 0.000 2.398 22 S HA 0.012 4.482 4.470 -0.000 0.000 0.220 22 S C 1.964 176.560 174.600 -0.007 0.000 1.046 22 S CA 0.918 59.111 58.200 -0.012 0.000 0.953 22 S CB -0.582 62.611 63.200 -0.011 0.000 0.856 22 S HN 0.759 nan 8.310 nan 0.000 0.506 23 R N 0.618 121.116 120.500 -0.003 0.000 2.092 23 R HA 0.121 4.461 4.340 -0.000 0.000 0.231 23 R C 2.272 178.575 176.300 0.005 0.000 1.119 23 R CA 1.309 57.410 56.100 0.003 0.000 0.970 23 R CB -0.848 29.456 30.300 0.005 0.000 0.864 23 R HN 0.356 nan 8.270 nan 0.000 0.440 24 L N 1.598 122.823 121.223 0.003 0.000 2.083 24 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 24 L C 1.724 178.588 176.870 -0.010 0.000 1.083 24 L CA 1.526 56.367 54.840 0.002 0.000 0.752 24 L CB -0.299 41.762 42.059 0.003 0.000 0.899 24 L HN 0.259 nan 8.230 nan 0.000 0.433 25 D N -0.351 120.040 120.400 -0.014 0.000 2.117 25 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 25 D C 2.148 178.437 176.300 -0.018 0.000 0.987 25 D CA 1.504 55.490 54.000 -0.023 0.000 0.829 25 D CB 0.035 40.824 40.800 -0.018 0.000 0.961 25 D HN 0.437 nan 8.370 nan 0.000 0.460 26 A N 1.040 123.856 122.820 -0.006 0.000 1.898 26 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 26 A C 2.117 179.708 177.584 0.011 0.000 1.181 26 A CA 1.775 53.813 52.037 0.002 0.000 0.620 26 A CB -0.426 18.579 19.000 0.009 0.000 0.819 26 A HN 0.135 nan 8.150 nan 0.000 0.442 27 E N -0.172 120.038 120.200 0.017 0.000 2.110 27 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 27 E C 1.713 178.324 176.600 0.017 0.000 0.988 27 E CA 1.270 57.692 56.400 0.036 0.000 0.804 27 E CB -0.431 29.297 29.700 0.046 0.000 0.745 27 E HN 0.369 nan 8.360 nan 0.000 0.458 28 L N 0.854 122.061 121.223 -0.026 0.000 2.046 28 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 28 L C 1.889 178.706 176.870 -0.088 0.000 1.077 28 L CA 1.938 56.727 54.840 -0.084 0.000 0.747 28 L CB -0.416 41.572 42.059 -0.117 0.000 0.896 28 L HN 0.068 nan 8.230 nan 0.000 0.432 29 K N -1.075 119.294 120.400 -0.051 0.000 2.057 29 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 29 K C 1.980 178.558 176.600 -0.036 0.000 1.049 29 K CA 1.386 57.648 56.287 -0.041 0.000 0.931 29 K CB -0.533 31.956 32.500 -0.019 0.000 0.714 29 K HN 0.181 nan 8.250 nan 0.000 0.440 30 L N 1.407 122.626 121.223 -0.005 0.000 2.131 30 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 30 L C 2.243 179.049 176.870 -0.106 0.000 1.092 30 L CA 1.538 56.396 54.840 0.030 0.000 0.759 30 L CB -0.724 41.414 42.059 0.131 0.000 0.903 30 L HN 0.170 nan 8.230 nan 0.000 0.435 31 A N -0.762 121.951 122.820 -0.178 0.000 1.933 31 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 31 A C 2.349 179.578 177.584 -0.591 0.000 1.175 31 A CA 1.550 53.337 52.037 -0.417 0.000 0.628 31 A CB -1.424 17.509 19.000 -0.111 0.000 0.814 31 A HN 0.494 nan 8.150 nan 0.000 0.444 32 G N -0.604 108.038 108.800 -0.264 0.000 2.402 32 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.216 32 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.216 32 G C 1.391 176.161 174.900 -0.216 0.000 1.162 32 G CA 0.935 45.933 45.100 -0.170 0.000 0.777 32 G HN 0.455 nan 8.290 nan 0.000 0.539 33 E N 0.822 120.913 120.200 -0.182 0.000 2.077 33 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 33 E C 2.227 178.822 176.600 -0.009 0.000 0.989 33 E CA 1.040 57.410 56.400 -0.050 0.000 0.800 33 E CB -0.555 29.159 29.700 0.024 0.000 0.746 33 E HN 0.684 nan 8.360 nan 0.000 0.452 34 F N -0.320 119.643 119.950 0.022 0.000 2.325 34 F HA 0.224 4.751 4.527 -0.000 0.000 0.299 34 F C 2.130 177.934 175.800 0.005 0.000 1.090 34 F CA 0.870 58.871 58.000 0.002 0.000 1.392 34 F CB -1.158 37.835 39.000 -0.011 0.000 1.053 34 F HN -0.076 nan 8.300 nan 0.000 0.521 35 G N 2.065 110.686 108.800 -0.299 0.000 2.442 35 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.219 35 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.219 35 G C 1.674 176.542 174.900 -0.053 0.000 1.141 35 G CA 1.326 46.331 45.100 -0.158 0.000 0.763 35 G HN 0.475 nan 8.290 nan 0.000 0.554 36 L N -0.075 121.125 121.223 -0.039 0.000 2.017 36 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 36 L C 2.518 179.383 176.870 -0.009 0.000 1.073 36 L CA 1.262 56.089 54.840 -0.021 0.000 0.745 36 L CB -0.443 41.610 42.059 -0.011 0.000 0.894 36 L HN 0.212 nan 8.230 nan 0.000 0.432 37 K N -0.225 120.190 120.400 0.026 0.000 3.323 37 K HA 0.204 4.524 4.320 -0.000 0.000 0.227 37 K C 0.179 176.802 176.600 0.039 0.000 1.136 37 K CA -0.279 56.028 56.287 0.033 0.000 1.540 37 K CB 0.016 32.555 32.500 0.066 0.000 2.096 37 K HN 0.056 nan 8.250 nan 0.000 0.579 38 N N -0.141 118.594 118.700 0.059 0.000 4.851 38 N HA 0.073 4.813 4.740 -0.000 0.000 0.190 38 N C -1.988 173.538 175.510 0.027 0.000 1.101 38 N CA -0.208 52.888 53.050 0.075 0.000 0.958 38 N CB 1.371 39.876 38.487 0.030 0.000 1.570 38 N HN 0.341 nan 8.380 nan 0.000 0.601 39 K N 0.803 121.217 120.400 0.023 0.000 4.523 39 K HA 0.073 4.393 4.320 -0.000 0.000 0.573 39 K C -1.314 175.250 176.600 -0.060 0.000 1.077 39 K CA -0.737 55.546 56.287 -0.007 0.000 0.940 39 K CB 0.146 32.609 32.500 -0.062 0.000 1.511 39 K HN 0.464 nan 8.250 nan 0.000 0.663 40 K N 1.447 121.853 120.400 0.010 0.000 2.138 40 K HA 0.099 4.419 4.320 -0.000 0.000 0.251 40 K C 1.152 177.489 176.600 -0.438 0.000 1.015 40 K CA -0.079 56.087 56.287 -0.202 0.000 0.917 40 K CB 0.820 33.197 32.500 -0.206 0.000 1.021 40 K HN 0.614 nan 8.250 nan 0.000 0.485 41 E N 0.885 120.756 120.200 -0.548 0.000 2.106 41 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 41 E C 1.556 177.981 176.600 -0.292 0.000 0.984 41 E CA 0.796 56.894 56.400 -0.504 0.000 0.806 41 E CB -0.128 29.385 29.700 -0.311 0.000 0.750 41 E HN 0.532 nan 8.360 nan 0.000 0.458 42 I N -0.020 120.346 120.570 -0.341 0.000 2.286 42 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 42 I C 1.272 177.259 176.117 -0.216 0.000 1.115 42 I CA 1.474 62.585 61.300 -0.316 0.000 1.392 42 I CB -0.403 37.336 38.000 -0.437 0.000 1.065 42 I HN 0.146 nan 8.210 nan 0.000 0.418 43 Y N -0.010 120.230 120.300 -0.101 0.000 2.263 43 Y HA -0.065 4.485 4.550 0.000 0.000 0.292 43 Y C 2.692 178.562 175.900 -0.049 0.000 1.130 43 Y CA 1.261 59.327 58.100 -0.057 0.000 1.179 43 Y CB -0.980 37.413 38.460 -0.111 0.000 0.998 43 Y HN 0.110 nan 8.280 nan 0.000 0.532 44 R N 1.634 122.141 120.500 0.012 0.000 2.075 44 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 44 R C 2.081 178.431 176.300 0.083 0.000 1.126 44 R CA 1.802 57.892 56.100 -0.016 0.000 0.963 44 R CB -1.116 29.151 30.300 -0.055 0.000 0.858 44 R HN 0.580 nan 8.270 nan 0.000 0.435 45 I N -2.003 118.595 120.570 0.047 0.000 2.315 45 I HA -0.125 4.045 4.170 -0.000 0.000 0.248 45 I C 2.087 178.264 176.117 0.099 0.000 1.117 45 I CA 1.755 63.093 61.300 0.063 0.000 1.404 45 I CB -0.605 37.409 38.000 0.023 0.000 1.071 45 I HN 0.078 nan 8.210 nan 0.000 0.419 46 S N 0.937 116.712 115.700 0.126 0.000 2.368 46 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 46 S C 1.831 176.551 174.600 0.201 0.000 1.030 46 S CA 1.509 59.800 58.200 0.152 0.000 0.999 46 S CB -0.548 62.772 63.200 0.200 0.000 0.844 46 S HN 0.548 nan 8.310 nan 0.000 0.459 47 F N 2.024 121.997 119.950 0.039 0.000 2.134 47 F HA -0.046 4.481 4.527 -0.000 0.000 0.299 47 F C 2.574 178.382 175.800 0.015 0.000 1.097 47 F CA 1.379 59.393 58.000 0.023 0.000 1.264 47 F CB -0.625 38.388 39.000 0.023 0.000 1.001 47 F HN 0.294 nan 8.300 nan 0.000 0.479 48 Q N -0.206 119.728 119.800 0.223 0.000 2.096 48 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 48 Q C 2.333 178.375 176.000 0.069 0.000 0.982 48 Q CA 1.644 57.523 55.803 0.126 0.000 0.850 48 Q CB -0.385 28.417 28.738 0.106 0.000 0.901 48 Q HN 0.433 nan 8.270 nan 0.000 0.422 49 L N -0.042 121.217 121.223 0.061 0.000 2.046 49 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 49 L C 2.449 179.324 176.870 0.008 0.000 1.077 49 L CA 0.992 55.851 54.840 0.032 0.000 0.747 49 L CB -0.384 41.694 42.059 0.032 0.000 0.896 49 L HN 0.136 nan 8.230 nan 0.000 0.432 50 S N -0.334 115.358 115.700 -0.014 0.000 2.382 50 S HA -0.186 4.284 4.470 -0.000 0.000 0.228 50 S C 1.978 176.551 174.600 -0.046 0.000 1.027 50 S CA 1.195 59.363 58.200 -0.053 0.000 0.991 50 S CB -0.200 62.925 63.200 -0.125 0.000 0.823 50 S HN 0.331 nan 8.310 nan 0.000 0.469 51 K N 1.339 121.722 120.400 -0.028 0.000 2.026 51 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 51 K C 2.112 178.710 176.600 -0.004 0.000 1.048 51 K CA 1.314 57.593 56.287 -0.014 0.000 0.929 51 K CB -0.457 32.055 32.500 0.021 0.000 0.713 51 K HN 0.348 nan 8.250 nan 0.000 0.439 52 I N 1.830 122.403 120.570 0.006 0.000 2.315 52 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 52 I C 2.304 178.420 176.117 -0.002 0.000 1.117 52 I CA 1.134 62.438 61.300 0.005 0.000 1.404 52 I CB -0.223 37.783 38.000 0.011 0.000 1.071 52 I HN 0.116 nan 8.210 nan 0.000 0.419 53 R N 0.786 121.283 120.500 -0.006 0.000 2.081 53 R HA -0.023 4.317 4.340 -0.000 0.000 0.235 53 R C 0.704 176.997 176.300 -0.013 0.000 1.131 53 R CA 0.548 56.643 56.100 -0.009 0.000 0.960 53 R CB -0.507 29.785 30.300 -0.013 0.000 0.856 53 R HN 0.315 nan 8.270 nan 0.000 0.436 54 R N 1.081 121.569 120.500 -0.019 0.000 2.537 54 R HA 0.175 4.515 4.340 -0.000 0.000 0.280 54 R C -0.190 176.102 176.300 -0.013 0.000 1.058 54 R CA 0.004 56.092 56.100 -0.020 0.000 1.057 54 R CB 0.476 30.759 30.300 -0.029 0.000 0.973 54 R HN 0.088 nan 8.270 nan 0.000 0.438 55 A N 1.648 124.461 122.820 -0.012 0.000 2.366 55 A HA 0.626 4.946 4.320 -0.000 0.000 0.272 55 A C -0.042 177.537 177.584 -0.008 0.000 1.135 55 A CA 0.473 52.505 52.037 -0.008 0.000 0.804 55 A CB 0.483 19.479 19.000 -0.007 0.000 1.064 55 A HN 0.914 nan 8.150 nan 0.000 0.499 56 A N 2.315 125.131 122.820 -0.006 0.000 2.402 56 A HA 0.476 4.796 4.320 -0.000 0.000 0.298 56 A C -0.937 176.646 177.584 -0.003 0.000 0.949 56 A CA -1.039 50.995 52.037 -0.005 0.000 0.560 56 A CB 0.097 19.093 19.000 -0.008 0.000 1.465 56 A HN 0.864 nan 8.150 nan 0.000 0.519 57 R N 0.589 121.088 120.500 -0.002 0.000 2.522 57 R HA 0.148 4.488 4.340 -0.000 0.000 0.284 57 R C 0.532 176.833 176.300 0.003 0.000 1.032 57 R CA 0.444 56.544 56.100 0.001 0.000 1.049 57 R CB -0.136 30.165 30.300 0.002 0.000 0.956 57 R HN 0.904 nan 8.270 nan 0.000 0.422 58 D N 1.769 122.172 120.400 0.005 0.000 2.097 58 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 58 D C 1.406 177.713 176.300 0.012 0.000 0.989 58 D CA 1.245 55.250 54.000 0.008 0.000 0.827 58 D CB 0.265 41.070 40.800 0.009 0.000 0.966 58 D HN 0.357 nan 8.370 nan 0.000 0.456 59 L N 0.108 121.339 121.223 0.012 0.000 2.056 59 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 59 L C 2.340 179.219 176.870 0.015 0.000 1.078 59 L CA 1.016 55.866 54.840 0.016 0.000 0.749 59 L CB -0.587 41.482 42.059 0.016 0.000 0.901 59 L HN 0.204 nan 8.230 nan 0.000 0.433 60 L N -1.052 120.176 121.223 0.009 0.000 2.046 60 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 60 L C 2.564 179.434 176.870 -0.000 0.000 1.077 60 L CA 1.764 56.607 54.840 0.005 0.000 0.747 60 L CB -1.291 40.769 42.059 0.002 0.000 0.896 60 L HN 0.433 nan 8.230 nan 0.000 0.432 61 T N -2.071 112.483 114.554 -0.001 0.000 2.759 61 T HA -0.273 4.077 4.350 -0.000 0.000 0.269 61 T C 1.965 176.665 174.700 -0.000 0.000 1.042 61 T CA 1.158 63.253 62.100 -0.008 0.000 1.140 61 T CB -0.386 68.475 68.868 -0.011 0.000 0.864 61 T HN 0.268 nan 8.240 nan 0.000 0.455 62 R N 1.406 121.919 120.500 0.023 0.000 2.080 62 R HA -0.141 4.199 4.340 -0.000 0.000 0.236 62 R C 1.999 178.325 176.300 0.043 0.000 1.137 62 R CA 2.123 58.258 56.100 0.060 0.000 0.943 62 R CB -0.406 29.943 30.300 0.082 0.000 0.846 62 R HN 0.521 nan 8.270 nan 0.000 0.431 63 D N -0.310 120.092 120.400 0.004 0.000 2.162 63 D HA -0.152 4.488 4.640 -0.000 0.000 0.203 63 D C 1.678 177.925 176.300 -0.088 0.000 0.967 63 D CA 0.711 54.684 54.000 -0.044 0.000 0.840 63 D CB -0.094 40.698 40.800 -0.013 0.000 0.972 63 D HN 0.450 nan 8.370 nan 0.000 0.482 64 E N 1.196 121.365 120.200 -0.052 0.000 2.110 64 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 64 E C 1.514 178.064 176.600 -0.083 0.000 0.988 64 E CA 0.940 57.304 56.400 -0.059 0.000 0.804 64 E CB 0.199 29.880 29.700 -0.032 0.000 0.745 64 E HN -0.113 nan 8.360 nan 0.000 0.458 65 K N 0.794 121.156 120.400 -0.064 0.000 2.444 65 K HA -0.032 4.288 4.320 -0.000 0.000 0.193 65 K C 1.123 177.695 176.600 -0.047 0.000 1.024 65 K CA 0.352 56.603 56.287 -0.059 0.000 1.077 65 K CB 0.027 32.489 32.500 -0.063 0.000 0.833 65 K HN 0.076 nan 8.250 nan 0.000 0.517 66 D N 0.439 120.734 120.400 -0.175 0.000 2.218 66 D HA -0.059 4.581 4.640 -0.000 0.000 0.204 66 D C -1.658 174.169 176.300 -0.788 0.000 0.976 66 D CA -0.116 53.628 54.000 -0.427 0.000 0.853 66 D CB -0.727 39.702 40.800 -0.619 0.000 0.939 66 D HN 0.071 nan 8.370 nan 0.000 0.481 67 P HA 0.017 nan 4.420 nan 0.000 0.256 67 P C -0.597 176.675 177.300 -0.047 0.000 1.189 67 P CA 0.718 63.678 63.100 -0.233 0.000 0.808 67 P CB 0.307 31.958 31.700 -0.082 0.000 0.793 68 K N 2.285 122.727 120.400 0.070 0.000 2.378 68 K HA 0.424 4.744 4.320 -0.000 0.000 0.244 68 K C 1.383 178.039 176.600 0.093 0.000 1.039 68 K CA -0.832 55.516 56.287 0.102 0.000 0.863 68 K CB 1.483 34.066 32.500 0.138 0.000 1.326 68 K HN 0.053 nan 8.250 nan 0.000 0.460 69 R N 0.283 120.801 120.500 0.030 0.000 2.091 69 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 69 R C 2.188 178.419 176.300 -0.116 0.000 1.136 69 R CA 1.405 57.466 56.100 -0.065 0.000 0.959 69 R CB -0.488 29.735 30.300 -0.128 0.000 0.856 69 R HN 0.425 nan 8.270 nan 0.000 0.437 70 L N 0.084 121.275 121.223 -0.054 0.000 2.017 70 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 70 L C 2.114 179.018 176.870 0.057 0.000 1.073 70 L CA 1.572 56.390 54.840 -0.036 0.000 0.745 70 L CB -0.350 41.696 42.059 -0.022 0.000 0.894 70 L HN 0.035 nan 8.230 nan 0.000 0.432 71 F N 0.333 120.260 119.950 -0.039 0.000 2.102 71 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 71 F C 2.530 178.330 175.800 0.001 0.000 1.105 71 F CA 1.847 59.839 58.000 -0.013 0.000 1.239 71 F CB -0.059 38.943 39.000 0.003 0.000 0.991 71 F HN 0.206 nan 8.300 nan 0.000 0.474 72 E N 0.166 120.519 120.200 0.255 0.000 2.110 72 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 72 E C 2.367 179.030 176.600 0.106 0.000 0.988 72 E CA 1.470 57.980 56.400 0.184 0.000 0.804 72 E CB -0.972 28.811 29.700 0.139 0.000 0.745 72 E HN 0.380 nan 8.360 nan 0.000 0.458 73 G N 0.060 108.926 108.800 0.110 0.000 2.432 73 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.219 73 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.219 73 G C 1.697 176.637 174.900 0.065 0.000 1.135 73 G CA 0.952 46.149 45.100 0.161 0.000 0.767 73 G HN 0.356 nan 8.290 nan 0.000 0.550 74 N N 0.755 119.443 118.700 -0.021 0.000 2.142 74 N HA 0.015 4.755 4.740 -0.000 0.000 0.186 74 N C 2.421 177.871 175.510 -0.100 0.000 1.023 74 N CA 1.518 54.511 53.050 -0.095 0.000 0.852 74 N CB -0.295 38.067 38.487 -0.209 0.000 0.998 74 N HN 0.232 nan 8.380 nan 0.000 0.424 75 A N -0.007 122.752 122.820 -0.102 0.000 1.902 75 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 75 A C 2.031 179.611 177.584 -0.008 0.000 1.181 75 A CA 0.945 52.951 52.037 -0.052 0.000 0.623 75 A CB -0.761 18.241 19.000 0.003 0.000 0.818 75 A HN 0.337 nan 8.150 nan 0.000 0.443 76 L N -1.266 119.969 121.223 0.019 0.000 2.201 76 L HA 0.092 4.432 4.340 -0.000 0.000 0.212 76 L C 1.309 178.188 176.870 0.015 0.000 1.105 76 L CA 1.439 56.295 54.840 0.028 0.000 0.775 76 L CB -0.433 41.660 42.059 0.056 0.000 0.913 76 L HN 0.525 nan 8.230 nan 0.000 0.440 77 I N -1.653 118.920 120.570 0.006 0.000 6.100 77 I HA -0.457 3.713 4.170 -0.000 0.000 0.126 77 I C 1.101 177.221 176.117 0.004 0.000 1.820 77 I CA -0.068 61.230 61.300 -0.004 0.000 2.045 77 I CB -0.504 37.486 38.000 -0.017 0.000 3.435 77 I HN 0.230 nan 8.210 nan 0.000 0.171 78 R N 0.842 121.353 120.500 0.019 0.000 2.119 78 R HA 0.100 4.440 4.340 -0.000 0.000 0.222 78 R C 1.192 177.505 176.300 0.022 0.000 1.088 78 R CA 1.099 57.205 56.100 0.010 0.000 0.984 78 R CB -0.096 30.200 30.300 -0.007 0.000 0.884 78 R HN 0.504 nan 8.270 nan 0.000 0.447 79 R N 0.968 121.493 120.500 0.041 0.000 2.254 79 R HA 0.138 4.478 4.340 -0.000 0.000 0.318 79 R C 0.522 176.826 176.300 0.006 0.000 1.031 79 R CA -0.117 56.009 56.100 0.043 0.000 0.905 79 R CB 0.493 30.835 30.300 0.071 0.000 1.050 79 R HN 0.060 nan 8.270 nan 0.000 0.456 80 L N 3.283 124.508 121.223 0.003 0.000 1.994 80 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 80 L C 0.351 177.207 176.870 -0.024 0.000 1.071 80 L CA 0.998 55.831 54.840 -0.011 0.000 0.745 80 L CB -0.177 41.877 42.059 -0.010 0.000 0.892 80 L HN 0.379 nan 8.230 nan 0.000 0.431 81 V N -2.235 117.664 119.914 -0.024 0.000 3.159 81 V HA 0.225 4.345 4.120 -0.000 0.000 0.308 81 V C 0.634 176.708 176.094 -0.034 0.000 1.190 81 V CA -0.888 61.389 62.300 -0.039 0.000 1.037 81 V CB 2.218 34.018 31.823 -0.038 0.000 1.060 81 V HN 0.040 nan 8.190 nan 0.000 0.437 82 R N 0.876 121.347 120.500 -0.049 0.000 2.080 82 R HA -0.109 4.231 4.340 -0.000 0.000 0.236 82 R C 1.572 177.857 176.300 -0.026 0.000 1.137 82 R CA 1.735 57.811 56.100 -0.041 0.000 0.943 82 R CB -0.299 29.975 30.300 -0.044 0.000 0.846 82 R HN 0.627 nan 8.270 nan 0.000 0.431 83 V N 1.046 120.944 119.914 -0.026 0.000 3.305 83 V HA -0.013 4.107 4.120 -0.000 0.000 0.269 83 V C 1.597 177.678 176.094 -0.021 0.000 1.157 83 V CA 0.703 62.988 62.300 -0.025 0.000 1.157 83 V CB -1.060 30.746 31.823 -0.027 0.000 0.772 83 V HN 0.441 nan 8.190 nan 0.000 0.498 84 G N 0.326 109.115 108.800 -0.018 0.000 2.883 84 G HA2 0.028 3.988 3.960 -0.000 0.000 0.309 84 G HA3 0.028 3.988 3.960 -0.000 0.000 0.309 84 G C 1.196 176.097 174.900 0.002 0.000 1.278 84 G CA 0.396 45.490 45.100 -0.010 0.000 1.103 84 G HN 0.109 nan 8.290 nan 0.000 0.676 85 V N 0.102 120.020 119.914 0.007 0.000 2.490 85 V HA -0.115 4.005 4.120 -0.000 0.000 0.250 85 V C 2.848 178.964 176.094 0.036 0.000 1.061 85 V CA 0.994 63.303 62.300 0.015 0.000 1.064 85 V CB -0.508 31.321 31.823 0.011 0.000 0.670 85 V HN 0.462 nan 8.190 nan 0.000 0.461 86 L N -0.290 120.963 121.223 0.050 0.000 2.083 86 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 86 L C 2.597 179.536 176.870 0.115 0.000 1.083 86 L CA 1.976 56.874 54.840 0.096 0.000 0.752 86 L CB -1.548 40.582 42.059 0.118 0.000 0.899 86 L HN 0.388 nan 8.230 nan 0.000 0.433 87 S N -0.804 114.931 115.700 0.058 0.000 2.399 87 S HA -0.159 4.311 4.470 -0.000 0.000 0.231 87 S C 1.851 176.469 174.600 0.031 0.000 1.022 87 S CA 0.933 59.150 58.200 0.028 0.000 0.983 87 S CB 0.063 63.260 63.200 -0.005 0.000 0.803 87 S HN 0.358 nan 8.310 nan 0.000 0.480 88 E N 1.119 121.341 120.200 0.036 0.000 2.107 88 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 88 E C 1.572 178.210 176.600 0.064 0.000 0.982 88 E CA 0.838 57.261 56.400 0.039 0.000 0.809 88 E CB -0.330 29.384 29.700 0.022 0.000 0.756 88 E HN 0.597 nan 8.360 nan 0.000 0.459 89 D N 0.520 120.973 120.400 0.088 0.000 2.218 89 D HA -0.166 4.474 4.640 -0.000 0.000 0.204 89 D C 1.852 178.247 176.300 0.159 0.000 0.976 89 D CA 0.835 54.904 54.000 0.115 0.000 0.853 89 D CB 0.045 40.911 40.800 0.111 0.000 0.939 89 D HN 0.034 nan 8.370 nan 0.000 0.481 90 K N 1.396 121.894 120.400 0.163 0.000 2.148 90 K HA -0.141 4.179 4.320 -0.000 0.000 0.204 90 K C 1.877 178.539 176.600 0.103 0.000 1.050 90 K CA 0.954 57.329 56.287 0.148 0.000 0.942 90 K CB 0.070 32.579 32.500 0.016 0.000 0.724 90 K HN -0.209 nan 8.250 nan 0.000 0.446 91 K N 1.147 121.594 120.400 0.077 0.000 2.148 91 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 91 K C 1.668 178.314 176.600 0.075 0.000 1.050 91 K CA 1.335 57.663 56.287 0.068 0.000 0.942 91 K CB -0.070 32.460 32.500 0.050 0.000 0.724 91 K HN 0.083 nan 8.250 nan 0.000 0.446 92 K N -0.088 120.363 120.400 0.084 0.000 2.281 92 K HA -0.127 4.193 4.320 -0.000 0.000 0.203 92 K C 0.152 176.803 176.600 0.086 0.000 1.046 92 K CA 1.163 57.500 56.287 0.083 0.000 0.938 92 K CB -0.049 32.504 32.500 0.089 0.000 0.737 92 K HN 0.204 nan 8.250 nan 0.000 0.458 93 L N 0.310 121.595 121.223 0.102 0.000 4.351 93 L HA -0.238 4.102 4.340 -0.000 0.000 0.410 93 L C -0.049 176.882 176.870 0.101 0.000 1.150 93 L CA 1.050 55.950 54.840 0.101 0.000 0.961 93 L CB -1.443 40.660 42.059 0.075 0.000 2.130 93 L HN 0.266 nan 8.230 nan 0.000 0.787 94 D N -1.139 119.329 120.400 0.113 0.000 2.289 94 D HA -0.040 4.600 4.640 -0.000 0.000 0.207 94 D C 0.531 176.885 176.300 0.089 0.000 0.966 94 D CA 0.602 54.654 54.000 0.087 0.000 0.868 94 D CB 0.147 40.985 40.800 0.062 0.000 0.943 94 D HN 0.509 nan 8.370 nan 0.000 0.514 95 Y N 1.293 121.618 120.300 0.042 0.000 2.377 95 Y HA 0.121 4.671 4.550 0.000 0.000 0.330 95 Y C 0.228 176.154 175.900 0.044 0.000 1.108 95 Y CA -0.248 57.879 58.100 0.044 0.000 1.308 95 Y CB 0.882 39.369 38.460 0.045 0.000 1.216 95 Y HN -0.350 nan 8.280 nan 0.000 0.518 96 V N 6.526 126.597 119.914 0.262 0.000 2.732 96 V HA 0.471 4.591 4.120 -0.000 0.000 0.310 96 V C -0.822 175.390 176.094 0.197 0.000 1.053 96 V CA -1.050 61.351 62.300 0.169 0.000 0.957 96 V CB 1.953 33.838 31.823 0.104 0.000 1.018 96 V HN 0.620 nan 8.190 nan 0.000 0.452 97 L N 3.455 124.759 121.223 0.134 0.000 2.516 97 L HA 0.704 5.044 4.340 -0.000 0.000 0.267 97 L C 0.359 177.283 176.870 0.091 0.000 0.957 97 L CA 0.033 54.944 54.840 0.118 0.000 0.860 97 L CB 1.561 43.676 42.059 0.092 0.000 1.265 97 L HN 1.043 nan 8.230 nan 0.000 0.403 98 A N 4.311 127.194 122.820 0.106 0.000 2.872 98 A HA -0.239 4.081 4.320 -0.000 0.000 0.273 98 A C 1.128 178.746 177.584 0.057 0.000 1.442 98 A CA 1.314 53.404 52.037 0.087 0.000 0.801 98 A CB -2.035 17.005 19.000 0.067 0.000 1.031 98 A HN 1.365 nan 8.150 nan 0.000 0.582 99 L N -4.438 116.820 121.223 0.058 0.000 4.549 99 L HA -0.268 4.072 4.340 -0.000 0.000 0.390 99 L C 0.882 177.771 176.870 0.032 0.000 0.767 99 L CA 2.102 56.964 54.840 0.036 0.000 2.397 99 L CB -1.274 40.794 42.059 0.015 0.000 1.175 99 L HN 0.745 nan 8.230 nan 0.000 0.633 100 K N 1.639 122.059 120.400 0.034 0.000 2.098 100 K HA 0.560 4.880 4.320 -0.000 0.000 0.257 100 K C -0.124 176.499 176.600 0.038 0.000 0.999 100 K CA -0.066 56.236 56.287 0.025 0.000 0.924 100 K CB 1.654 34.161 32.500 0.012 0.000 1.028 100 K HN 0.046 nan 8.250 nan 0.000 0.466 101 V N -0.031 119.902 119.914 0.031 0.000 2.427 101 V HA 0.533 4.653 4.120 -0.000 0.000 0.286 101 V C -0.813 175.296 176.094 0.026 0.000 1.034 101 V CA -0.547 61.780 62.300 0.044 0.000 0.893 101 V CB 1.202 33.053 31.823 0.047 0.000 0.982 101 V HN 0.802 nan 8.190 nan 0.000 0.452 102 E N 2.991 123.212 120.200 0.036 0.000 2.314 102 E HA 0.279 4.629 4.350 -0.000 0.000 0.272 102 E C -0.571 176.062 176.600 0.055 0.000 0.884 102 E CA -0.404 56.000 56.400 0.007 0.000 0.753 102 E CB 2.390 32.083 29.700 -0.011 0.000 1.213 102 E HN 0.905 nan 8.360 nan 0.000 0.432 103 D N 2.687 123.131 120.400 0.072 0.000 2.340 103 D HA -0.039 4.601 4.640 -0.000 0.000 0.220 103 D C -0.135 176.304 176.300 0.233 0.000 1.039 103 D CA -0.059 54.024 54.000 0.139 0.000 0.866 103 D CB 0.078 40.955 40.800 0.129 0.000 0.913 103 D HN 0.308 nan 8.370 nan 0.000 0.523 104 F N 0.941 120.877 119.950 -0.023 0.000 2.421 104 F HA 0.106 4.633 4.527 -0.000 0.000 0.358 104 F C 1.158 176.923 175.800 -0.058 0.000 1.115 104 F CA -1.338 56.639 58.000 -0.039 0.000 1.160 104 F CB 1.391 40.371 39.000 -0.033 0.000 1.123 104 F HN -0.217 nan 8.300 nan 0.000 0.508 105 L N 3.171 124.379 121.223 -0.026 0.000 2.056 105 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 105 L C 2.518 179.344 176.870 -0.074 0.000 1.078 105 L CA 1.630 56.427 54.840 -0.073 0.000 0.749 105 L CB -0.860 41.130 42.059 -0.115 0.000 0.901 105 L HN 0.631 nan 8.230 nan 0.000 0.433 106 E N -0.680 119.430 120.200 -0.149 0.000 2.150 106 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 106 E C 0.919 177.587 176.600 0.114 0.000 0.985 106 E CA 0.041 56.403 56.400 -0.065 0.000 0.814 106 E CB -0.100 29.505 29.700 -0.157 0.000 0.752 106 E HN 0.156 nan 8.360 nan 0.000 0.466 107 R N 1.936 122.513 120.500 0.130 0.000 2.566 107 R HA 0.034 4.374 4.340 -0.000 0.000 0.273 107 R C -0.173 176.192 176.300 0.109 0.000 0.981 107 R CA 0.492 56.694 56.100 0.169 0.000 1.091 107 R CB 0.323 30.761 30.300 0.230 0.000 0.924 107 R HN 0.276 nan 8.270 nan 0.000 0.411 108 R N 2.933 123.464 120.500 0.052 0.000 2.312 108 R HA 0.246 4.586 4.340 -0.000 0.000 0.311 108 R C -0.036 176.269 176.300 0.008 0.000 1.004 108 R CA -0.884 55.230 56.100 0.023 0.000 0.902 108 R CB 0.989 31.218 30.300 -0.119 0.000 1.073 108 R HN 0.298 nan 8.270 nan 0.000 0.457 109 L N 1.992 123.228 121.223 0.021 0.000 2.417 109 L HA 0.157 4.497 4.340 -0.000 0.000 0.268 109 L C 0.149 177.013 176.870 -0.010 0.000 1.158 109 L CA 0.436 55.283 54.840 0.011 0.000 0.819 109 L CB 1.049 43.122 42.059 0.024 0.000 1.112 109 L HN 0.575 nan 8.230 nan 0.000 0.458 110 Q N 1.032 120.825 119.800 -0.012 0.000 2.333 110 Q HA 0.327 4.667 4.340 -0.000 0.000 0.266 110 Q C -0.587 175.400 176.000 -0.021 0.000 1.053 110 Q CA -0.772 55.019 55.803 -0.021 0.000 0.890 110 Q CB 1.852 30.578 28.738 -0.021 0.000 1.337 110 Q HN 0.697 nan 8.270 nan 0.000 0.474 111 T N 0.223 114.762 114.554 -0.025 0.000 2.802 111 T HA -0.029 4.321 4.350 -0.000 0.000 0.305 111 T C -0.327 174.343 174.700 -0.050 0.000 1.053 111 T CA 0.679 62.758 62.100 -0.036 0.000 1.058 111 T CB 0.248 69.100 68.868 -0.027 0.000 0.988 111 T HN 0.722 nan 8.240 nan 0.000 0.539 112 Q N 0.189 119.934 119.800 -0.092 0.000 2.460 112 Q HA -0.123 4.217 4.340 -0.000 0.000 0.311 112 Q C -1.346 174.537 176.000 -0.194 0.000 1.396 112 Q CA -0.056 55.656 55.803 -0.151 0.000 0.838 112 Q CB -1.283 27.418 28.738 -0.061 0.000 1.140 112 Q HN 0.430 nan 8.270 nan 0.000 0.415 113 V N 1.125 120.899 119.914 -0.234 0.000 2.815 113 V HA 0.417 4.537 4.120 -0.000 0.000 0.314 113 V C -0.566 175.336 176.094 -0.320 0.000 1.064 113 V CA -0.481 61.731 62.300 -0.146 0.000 0.952 113 V CB 1.700 33.508 31.823 -0.026 0.000 1.020 113 V HN 0.295 nan 8.190 nan 0.000 0.439 114 Y N 2.950 123.279 120.300 0.049 0.000 2.960 114 Y HA 0.409 4.959 4.550 -0.000 0.000 0.343 114 Y C 0.777 176.717 175.900 0.068 0.000 1.106 114 Y CA -0.757 57.372 58.100 0.049 0.000 1.221 114 Y CB 0.303 38.783 38.460 0.034 0.000 1.232 114 Y HN 0.426 nan 8.280 nan 0.000 0.577 115 K N 1.486 121.963 120.400 0.127 0.000 2.332 115 K HA 0.562 4.882 4.320 -0.000 0.000 0.246 115 K C -0.280 176.420 176.600 0.167 0.000 1.066 115 K CA -0.238 56.162 56.287 0.189 0.000 0.898 115 K CB 0.513 33.148 32.500 0.225 0.000 1.192 115 K HN 0.596 nan 8.250 nan 0.000 0.509 116 L N -2.712 118.601 121.223 0.151 0.000 3.217 116 L HA 0.110 4.450 4.340 -0.000 0.000 0.219 116 L C 0.147 176.728 176.870 -0.481 0.000 0.997 116 L CA -0.499 54.315 54.840 -0.043 0.000 1.078 116 L CB 0.763 42.805 42.059 -0.029 0.000 1.451 116 L HN 0.774 nan 8.230 nan 0.000 0.409 117 G N 0.328 108.815 108.800 -0.522 0.000 2.494 117 G HA2 0.647 4.606 3.960 -0.000 0.000 0.270 117 G HA3 0.647 4.606 3.960 -0.000 0.000 0.270 117 G C -0.486 174.143 174.900 -0.453 0.000 1.423 117 G CA -0.295 44.378 45.100 -0.712 0.000 1.055 117 G HN 0.827 nan 8.290 nan 0.000 0.536 118 L N -3.386 117.661 121.223 -0.293 0.000 2.472 118 L HA 0.593 4.933 4.340 -0.000 0.000 0.256 118 L C 1.096 177.900 176.870 -0.110 0.000 1.560 118 L CA -0.373 54.355 54.840 -0.186 0.000 0.805 118 L CB 0.632 42.590 42.059 -0.169 0.000 1.017 118 L HN 0.593 nan 8.230 nan 0.000 0.519 119 A N 1.461 124.225 122.820 -0.094 0.000 1.915 119 A HA -0.310 4.010 4.320 -0.000 0.000 0.220 119 A C 2.252 179.823 177.584 -0.022 0.000 1.198 119 A CA 2.586 54.582 52.037 -0.068 0.000 0.647 119 A CB -0.306 18.690 19.000 -0.008 0.000 0.825 119 A HN 0.723 nan 8.150 nan 0.000 0.456 120 K N -0.191 120.231 120.400 0.036 0.000 2.074 120 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 120 K C 2.254 178.915 176.600 0.101 0.000 1.048 120 K CA 1.858 58.210 56.287 0.109 0.000 0.926 120 K CB -0.516 32.004 32.500 0.033 0.000 0.713 120 K HN 0.392 nan 8.250 nan 0.000 0.444 121 S N -0.517 115.188 115.700 0.009 0.000 2.453 121 S HA -0.054 4.416 4.470 -0.000 0.000 0.231 121 S C 1.780 176.314 174.600 -0.109 0.000 1.005 121 S CA 0.825 59.028 58.200 0.004 0.000 0.949 121 S CB -0.424 62.798 63.200 0.036 0.000 0.774 121 S HN 0.316 nan 8.310 nan 0.000 0.510 122 V N 0.746 120.479 119.914 -0.302 0.000 2.469 122 V HA -0.114 4.006 4.120 -0.000 0.000 0.251 122 V C 0.441 175.764 176.094 -1.286 0.000 1.064 122 V CA 1.554 63.437 62.300 -0.695 0.000 1.066 122 V CB -1.236 30.273 31.823 -0.523 0.000 0.667 122 V HN 0.599 nan 8.190 nan 0.000 0.461 123 H N 1.700 120.480 119.070 -0.483 0.000 2.982 123 H HA 0.439 4.995 4.556 -0.000 0.000 0.261 123 H C 0.102 175.288 175.328 -0.236 0.000 1.603 123 H CA -0.394 55.454 56.048 -0.332 0.000 1.398 123 H CB -0.755 28.916 29.762 -0.152 0.000 1.693 123 H HN 0.613 nan 8.280 nan 0.000 0.535 124 H N 0.725 119.816 119.070 0.036 0.000 2.562 124 H HA 0.251 4.807 4.556 -0.000 0.000 0.352 124 H C 0.697 176.046 175.328 0.035 0.000 1.125 124 H CA 0.100 56.163 56.048 0.026 0.000 1.379 124 H CB 1.476 31.237 29.762 -0.001 0.000 1.464 124 H HN 0.655 nan 8.280 nan 0.000 0.563 125 A N 3.079 125.991 122.820 0.154 0.000 1.911 125 A HA -0.040 4.280 4.320 -0.000 0.000 0.212 125 A C 2.268 179.902 177.584 0.082 0.000 1.189 125 A CA 0.202 52.296 52.037 0.095 0.000 0.639 125 A CB 0.068 19.109 19.000 0.068 0.000 0.839 125 A HN 0.491 nan 8.150 nan 0.000 0.449 126 R N 0.256 120.805 120.500 0.081 0.000 2.148 126 R HA -0.090 4.250 4.340 -0.000 0.000 0.227 126 R C 2.147 178.451 176.300 0.008 0.000 1.103 126 R CA 1.483 57.605 56.100 0.037 0.000 0.983 126 R CB -0.904 29.409 30.300 0.021 0.000 0.874 126 R HN 0.612 nan 8.270 nan 0.000 0.451 127 V N -0.967 118.948 119.914 0.002 0.000 2.427 127 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 127 V C 2.187 178.267 176.094 -0.024 0.000 1.051 127 V CA 1.343 63.619 62.300 -0.040 0.000 1.048 127 V CB -0.687 31.092 31.823 -0.073 0.000 0.666 127 V HN 0.108 nan 8.190 nan 0.000 0.456 128 L N -0.255 120.974 121.223 0.010 0.000 2.013 128 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 128 L C 2.689 179.549 176.870 -0.015 0.000 1.073 128 L CA 2.526 57.368 54.840 0.003 0.000 0.753 128 L CB -0.633 41.441 42.059 0.024 0.000 0.890 128 L HN 0.353 nan 8.230 nan 0.000 0.432 129 I N -0.840 119.729 120.570 -0.001 0.000 2.315 129 I HA -0.307 3.863 4.170 -0.000 0.000 0.248 129 I C 2.668 178.774 176.117 -0.019 0.000 1.117 129 I CA 1.584 62.894 61.300 0.016 0.000 1.404 129 I CB 0.052 38.081 38.000 0.048 0.000 1.071 129 I HN 0.268 nan 8.210 nan 0.000 0.419 130 T N -0.374 114.130 114.554 -0.083 0.000 2.708 130 T HA -0.292 4.058 4.350 -0.000 0.000 0.266 130 T C 1.894 176.275 174.700 -0.533 0.000 1.037 130 T CA 2.055 64.006 62.100 -0.249 0.000 1.146 130 T CB -0.208 68.594 68.868 -0.109 0.000 0.865 130 T HN 0.517 nan 8.240 nan 0.000 0.435 131 Q N 0.126 119.761 119.800 -0.275 0.000 2.167 131 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 131 Q C 2.495 178.377 176.000 -0.197 0.000 0.970 131 Q CA 1.148 56.820 55.803 -0.218 0.000 0.855 131 Q CB -0.161 28.514 28.738 -0.106 0.000 0.911 131 Q HN 0.500 nan 8.270 nan 0.000 0.438 132 R N -0.244 120.170 120.500 -0.143 0.000 2.096 132 R HA -0.245 4.095 4.340 -0.000 0.000 0.240 132 R C 2.228 178.543 176.300 0.024 0.000 1.139 132 R CA 2.236 58.314 56.100 -0.036 0.000 0.952 132 R CB -0.423 29.887 30.300 0.016 0.000 0.854 132 R HN 0.597 nan 8.270 nan 0.000 0.436 133 H N -0.930 118.142 119.070 0.004 0.000 2.395 133 H HA 0.027 4.583 4.556 -0.000 0.000 0.299 133 H C 2.031 177.360 175.328 0.002 0.000 1.070 133 H CA 1.460 57.509 56.048 0.003 0.000 1.356 133 H CB -0.559 29.204 29.762 0.002 0.000 1.401 133 H HN 0.242 nan 8.280 nan 0.000 0.524 134 I N 1.141 121.756 120.570 0.074 0.000 2.163 134 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 134 I C 2.845 178.986 176.117 0.040 0.000 1.085 134 I CA 1.245 62.582 61.300 0.062 0.000 1.347 134 I CB -0.634 37.349 38.000 -0.029 0.000 1.044 134 I HN 0.515 nan 8.210 nan 0.000 0.408 135 A N 0.006 122.835 122.820 0.016 0.000 1.865 135 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 135 A C 1.607 179.203 177.584 0.019 0.000 1.191 135 A CA 1.979 54.023 52.037 0.011 0.000 0.623 135 A CB -0.486 18.516 19.000 0.003 0.000 0.826 135 A HN 0.297 nan 8.150 nan 0.000 0.444 136 V N -0.898 119.033 119.914 0.028 0.000 2.564 136 V HA 0.639 4.759 4.120 -0.000 0.000 0.259 136 V C -0.111 176.004 176.094 0.035 0.000 0.936 136 V CA 0.606 62.922 62.300 0.026 0.000 0.867 136 V CB 0.077 31.911 31.823 0.019 0.000 1.076 136 V HN 1.201 nan 8.190 nan 0.000 0.476 137 G N 2.866 111.691 108.800 0.042 0.000 2.393 137 G HA2 0.649 4.609 3.960 -0.000 0.000 0.264 137 G HA3 0.649 4.609 3.960 -0.000 0.000 0.264 137 G C -0.762 174.163 174.900 0.041 0.000 1.221 137 G CA 0.110 45.234 45.100 0.040 0.000 0.912 137 G HN 0.955 nan 8.290 nan 0.000 0.483 138 K N -1.750 118.666 120.400 0.028 0.000 2.238 138 K HA 1.031 5.351 4.320 -0.000 0.000 0.239 138 K C -0.102 176.510 176.600 0.021 0.000 0.987 138 K CA 0.455 56.754 56.287 0.019 0.000 0.857 138 K CB 0.976 nan 32.500 nan 0.000 1.154 138 K HN 2.152 nan 8.250 nan 0.000 0.439 139 Q N -1.142 118.679 119.800 0.035 0.000 2.345 139 Q HA 0.806 5.146 4.340 -0.000 0.000 0.275 139 Q C -0.747 175.266 176.000 0.022 0.000 1.063 139 Q CA -0.271 55.585 55.803 0.089 0.000 0.819 139 Q CB 0.746 nan 28.738 nan 0.000 1.356 139 Q HN 2.352 nan 8.270 nan 0.000 0.418 140 I N -0.310 120.254 120.570 -0.009 0.000 2.647 140 I HA 1.043 5.213 4.170 -0.000 0.000 0.295 140 I C 0.338 176.482 176.117 0.045 0.000 1.078 140 I CA -0.592 60.703 61.300 -0.008 0.000 1.048 140 I CB 0.771 nan 38.000 nan 0.000 1.239 140 I HN 1.737 nan 8.210 nan 0.000 0.421 141 V N 2.535 122.468 119.914 0.032 0.000 0.000 141 V HA 1.028 5.148 4.120 -0.000 0.000 0.000 141 V C 0.161 176.266 176.094 0.019 0.000 0.000 141 V CA -0.219 62.101 62.300 0.034 0.000 0.000 141 V CB 1.362 nan 31.823 nan 0.000 0.000 141 V HN 2.526 nan 8.190 nan 0.000 0.000 142 N N -0.864 nan 118.700 nan 0.000 0.000 142 N HA 0.749 5.489 4.740 -0.000 0.000 0.000 142 N C -1.317 nan 175.510 nan 0.000 0.000 142 N CA 0.298 nan 53.050 nan 0.000 0.000 142 N CB 1.060 39.558 38.487 0.018 0.000 0.000 142 N HN 1.575 nan 8.380 nan 0.000 0.000 143 I N 0.682 121.260 120.570 0.013 0.000 0.000 143 I HA 0.351 4.521 4.170 -0.000 0.000 0.000 143 I C -2.031 174.087 176.117 0.001 0.000 0.000 143 I CA -0.743 60.556 61.300 -0.002 0.000 0.000 143 I CB 2.541 40.538 38.000 -0.005 0.000 0.000 143 I HN 0.722 nan 8.210 nan 0.000 0.000 144 P HA 0.178 nan 4.420 nan 0.000 0.215 144 P C 0.142 177.486 177.300 0.073 0.000 1.157 144 P CA 0.684 63.808 63.100 0.041 0.000 0.859 144 P CB 0.280 32.017 31.700 0.061 0.000 0.786 145 S N -3.648 111.935 115.700 -0.194 0.000 4.113 145 S HA -0.035 4.435 4.470 -0.000 0.000 0.600 145 S C -0.771 173.537 174.600 -0.487 0.000 1.526 145 S CA -0.150 57.992 58.200 -0.097 0.000 2.989 145 S CB -1.448 61.903 63.200 0.253 0.000 0.545 145 S HN 0.276 nan 8.310 nan 0.000 0.600 146 F N -1.328 118.738 119.950 0.194 0.000 3.058 146 F HA -0.199 4.328 4.527 0.000 0.000 0.295 146 F C 0.487 176.258 175.800 -0.049 0.000 0.875 146 F CA 0.814 58.938 58.000 0.207 0.000 1.150 146 F CB -2.123 37.005 39.000 0.214 0.000 1.175 146 F HN 0.384 nan 8.300 nan 0.000 0.599 147 M N -0.402 119.153 119.600 -0.074 0.000 2.638 147 M HA 0.292 4.772 4.480 -0.000 0.000 0.256 147 M C 1.205 177.481 176.300 -0.041 0.000 1.282 147 M CA 0.263 55.459 55.300 -0.174 0.000 1.155 147 M CB 0.595 33.050 32.600 -0.242 0.000 1.345 147 M HN 0.086 nan 8.290 nan 0.000 0.523 148 V N 1.679 121.603 119.914 0.018 0.000 3.031 148 V HA -0.351 3.769 4.120 -0.000 0.000 0.199 148 V C 1.218 177.270 176.094 -0.070 0.000 2.092 148 V CA 1.663 63.946 62.300 -0.028 0.000 1.737 148 V CB -0.265 31.528 31.823 -0.050 0.000 1.089 148 V HN 0.622 nan 8.190 nan 0.000 0.519 149 R N 0.174 120.595 120.500 -0.131 0.000 2.502 149 R HA 0.437 4.777 4.340 -0.000 0.000 0.174 149 R C 0.220 176.475 176.300 -0.076 0.000 1.201 149 R CA 0.293 56.336 56.100 -0.096 0.000 1.151 149 R CB 0.069 30.300 30.300 -0.114 0.000 1.202 149 R HN 0.596 nan 8.270 nan 0.000 0.509 150 L N 2.238 123.402 121.223 -0.099 0.000 2.277 150 L HA 0.337 4.677 4.340 -0.000 0.000 0.284 150 L C -1.359 175.464 176.870 -0.078 0.000 1.028 150 L CA -0.294 54.503 54.840 -0.072 0.000 0.835 150 L CB 1.032 43.049 42.059 -0.069 0.000 1.215 150 L HN 0.568 nan 8.230 nan 0.000 0.425 151 D N 3.790 124.168 120.400 -0.037 0.000 4.201 151 D HA -0.202 4.438 4.640 -0.000 0.000 0.238 151 D C -0.693 175.604 176.300 -0.006 0.000 1.070 151 D CA 1.237 55.234 54.000 -0.005 0.000 1.208 151 D CB -0.161 40.639 40.800 -0.001 0.000 0.825 151 D HN 0.806 nan 8.370 nan 0.000 0.404 152 S N 2.361 118.077 115.700 0.028 0.000 4.881 152 S HA 0.262 4.732 4.470 -0.000 0.000 0.231 152 S C -1.266 173.372 174.600 0.062 0.000 1.118 152 S CA 0.208 58.444 58.200 0.059 0.000 1.219 152 S CB 0.373 63.644 63.200 0.119 0.000 1.825 152 S HN 0.512 nan 8.310 nan 0.000 0.410 153 E N 0.107 120.370 120.200 0.106 0.000 2.460 153 E HA 0.578 4.928 4.350 -0.000 0.000 0.277 153 E C -1.427 175.271 176.600 0.163 0.000 1.010 153 E CA -0.367 56.081 56.400 0.080 0.000 0.838 153 E CB 1.798 31.521 29.700 0.039 0.000 1.448 153 E HN 0.560 nan 8.360 nan 0.000 0.462 154 K N 0.083 120.572 120.400 0.148 0.000 3.339 154 K HA -0.118 4.202 4.320 -0.000 0.000 0.276 154 K C -0.731 176.076 176.600 0.346 0.000 1.375 154 K CA 0.804 57.252 56.287 0.269 0.000 0.850 154 K CB -1.774 30.926 32.500 0.332 0.000 1.665 154 K HN 0.705 nan 8.250 nan 0.000 0.503 155 H N -1.531 117.621 119.070 0.136 0.000 2.580 155 H HA -0.211 4.345 4.556 0.000 0.000 0.316 155 H C 1.103 176.680 175.328 0.414 0.000 1.073 155 H CA 1.209 57.348 56.048 0.152 0.000 1.135 155 H CB -1.339 28.356 29.762 -0.113 0.000 1.437 155 H HN 0.416 nan 8.280 nan 0.000 0.404 156 I N -0.489 120.327 120.570 0.410 0.000 2.494 156 I HA -0.004 4.166 4.170 -0.000 0.000 0.250 156 I C 1.024 177.228 176.117 0.146 0.000 1.112 156 I CA 0.720 62.143 61.300 0.205 0.000 1.438 156 I CB 0.287 38.284 38.000 -0.005 0.000 1.111 156 I HN 0.248 nan 8.210 nan 0.000 0.431 157 D N 0.539 121.082 120.400 0.238 0.000 2.348 157 D HA 0.419 5.059 4.640 -0.000 0.000 0.249 157 D C -1.055 175.243 176.300 -0.003 0.000 1.110 157 D CA 0.101 54.202 54.000 0.169 0.000 0.967 157 D CB 1.348 42.377 40.800 0.382 0.000 1.139 157 D HN 0.083 nan 8.370 nan 0.000 0.466 158 F N -2.895 116.872 119.950 -0.306 0.000 2.655 158 F HA 0.496 5.023 4.527 0.000 0.000 0.324 158 F C -0.289 175.402 175.800 -0.183 0.000 1.081 158 F CA -0.985 56.921 58.000 -0.157 0.000 1.088 158 F CB 0.689 39.647 39.000 -0.069 0.000 1.327 158 F HN 0.395 nan 8.300 nan 0.000 0.522 159 A N 1.833 124.671 122.820 0.029 0.000 2.410 159 A HA 0.238 4.558 4.320 -0.000 0.000 0.220 159 A C -2.518 175.059 177.584 -0.012 0.000 2.887 159 A CA 0.101 52.168 52.037 0.049 0.000 1.569 159 A CB -1.441 17.568 19.000 0.016 0.000 0.172 159 A HN 0.562 nan 8.150 nan 0.000 0.550 160 P HA 0.212 nan 4.420 nan 0.000 0.216 160 P C 0.914 178.216 177.300 0.004 0.000 1.151 160 P CA 1.961 65.045 63.100 -0.025 0.000 0.863 160 P CB 0.404 32.076 31.700 -0.047 0.000 0.790 161 T N -2.106 112.443 114.554 -0.008 0.000 2.570 161 T HA 0.142 4.492 4.350 -0.000 0.000 0.239 161 T C 1.302 175.976 174.700 -0.045 0.000 0.829 161 T CA 0.333 62.428 62.100 -0.009 0.000 1.264 161 T CB -0.376 68.501 68.868 0.015 0.000 1.546 161 T HN -0.110 nan 8.240 nan 0.000 0.465 162 S N 2.248 117.913 115.700 -0.058 0.000 2.404 162 S HA -0.059 4.411 4.470 -0.000 0.000 0.230 162 S C -1.151 173.330 174.600 -0.197 0.000 1.046 162 S CA 1.150 59.275 58.200 -0.124 0.000 1.135 162 S CB -2.126 60.974 63.200 -0.168 0.000 1.056 162 S HN 0.673 nan 8.310 nan 0.000 0.426 163 P HA 0.483 nan 4.420 nan 0.000 0.285 163 P C -0.087 176.996 177.300 -0.362 0.000 1.285 163 P CA -0.856 62.113 63.100 -0.219 0.000 0.854 163 P CB 0.853 32.516 31.700 -0.061 0.000 1.180 164 F N -0.103 119.868 119.950 0.036 0.000 2.381 164 F HA 0.246 4.773 4.527 -0.000 0.000 0.244 164 F C 2.515 178.328 175.800 0.022 0.000 1.263 164 F CA 0.514 58.531 58.000 0.027 0.000 1.004 164 F CB -1.266 37.752 39.000 0.029 0.000 1.025 164 F HN 0.438 nan 8.300 nan 0.000 0.595 165 G N 0.066 109.014 108.800 0.245 0.000 3.451 165 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.371 165 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.371 165 G C 0.671 175.647 174.900 0.127 0.000 0.895 165 G CA 0.702 45.901 45.100 0.164 0.000 0.744 165 G HN 1.604 nan 8.290 nan 0.000 1.227 166 G N -2.051 106.798 108.800 0.081 0.000 2.850 166 G HA2 0.510 4.470 3.960 -0.000 0.000 0.686 166 G HA3 0.510 4.470 3.960 -0.000 0.000 0.686 166 G C -0.215 174.712 174.900 0.045 0.000 1.164 166 G CA 0.733 45.870 45.100 0.062 0.000 0.826 166 G HN 2.784 nan 8.290 nan 0.000 0.586 167 A N 1.639 124.477 122.820 0.031 0.000 2.571 167 A HA 1.105 5.425 4.320 -0.000 0.000 0.296 167 A C -0.344 177.249 177.584 0.016 0.000 1.005 167 A CA 0.364 52.413 52.037 0.020 0.000 0.682 167 A CB 1.484 20.494 19.000 0.017 0.000 1.292 167 A HN 3.095 nan 8.150 nan 0.000 0.420 168 R N 0.793 121.300 120.500 0.011 0.000 4.376 168 R HA 0.211 4.551 4.340 -0.000 0.000 0.306 168 R C -2.697 173.607 176.300 0.006 0.000 0.780 168 R CA 0.019 56.124 56.100 0.009 0.000 1.194 168 R CB -1.755 28.551 30.300 0.011 0.000 1.411 168 R HN 0.430 nan 8.270 nan 0.000 0.525 169 P HA 0.008 nan 4.420 nan 0.000 0.222 169 P C 1.378 178.681 177.300 0.004 0.000 1.147 169 P CA 1.376 64.479 63.100 0.004 0.000 0.790 169 P CB 0.057 31.758 31.700 0.002 0.000 0.780 170 G N 1.068 109.871 108.800 0.005 0.000 2.667 170 G HA2 -0.466 3.494 3.960 -0.000 0.000 0.249 170 G HA3 -0.466 3.494 3.960 -0.000 0.000 0.249 170 G C 1.578 176.481 174.900 0.005 0.000 1.080 170 G CA 1.623 46.726 45.100 0.005 0.000 0.728 170 G HN 0.378 nan 8.290 nan 0.000 0.648 171 R N 0.472 120.975 120.500 0.005 0.000 2.113 171 R HA -0.025 4.315 4.340 -0.000 0.000 0.244 171 R C 2.699 179.001 176.300 0.004 0.000 1.142 171 R CA 2.325 58.428 56.100 0.004 0.000 0.953 171 R CB -1.098 29.204 30.300 0.004 0.000 0.860 171 R HN 0.579 nan 8.270 nan 0.000 0.438 172 V N 0.205 120.120 119.914 0.003 0.000 2.343 172 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 172 V C 2.050 178.145 176.094 0.003 0.000 1.051 172 V CA 2.149 64.451 62.300 0.003 0.000 1.036 172 V CB -0.625 31.199 31.823 0.002 0.000 0.654 172 V HN 0.518 nan 8.190 nan 0.000 0.451 173 A N 0.584 123.405 122.820 0.003 0.000 1.902 173 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 173 A C 2.447 180.033 177.584 0.003 0.000 1.181 173 A CA 1.879 53.917 52.037 0.003 0.000 0.623 173 A CB -0.733 18.269 19.000 0.004 0.000 0.818 173 A HN 0.537 nan 8.150 nan 0.000 0.443 174 R N -0.253 120.249 120.500 0.004 0.000 2.066 174 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 174 R C 2.236 178.538 176.300 0.003 0.000 1.131 174 R CA 1.980 58.082 56.100 0.004 0.000 0.955 174 R CB -0.450 29.852 30.300 0.004 0.000 0.851 174 R HN 0.381 nan 8.270 nan 0.000 0.432 175 R N 0.905 121.407 120.500 0.003 0.000 2.092 175 R HA 0.001 4.341 4.340 -0.000 0.000 0.231 175 R C 1.873 178.174 176.300 0.002 0.000 1.119 175 R CA 2.145 58.247 56.100 0.002 0.000 0.970 175 R CB -0.520 29.781 30.300 0.002 0.000 0.864 175 R HN 0.468 nan 8.270 nan 0.000 0.440 176 N N -0.404 118.298 118.700 0.002 0.000 2.166 176 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 176 N C 1.515 177.026 175.510 0.002 0.000 1.019 176 N CA 1.146 54.197 53.050 0.002 0.000 0.856 176 N CB -0.127 38.361 38.487 0.002 0.000 0.993 176 N HN 0.307 nan 8.380 nan 0.000 0.426 177 A N 0.983 123.805 122.820 0.002 0.000 1.929 177 A HA 0.138 4.458 4.320 -0.000 0.000 0.216 177 A C 2.310 179.895 177.584 0.002 0.000 1.176 177 A CA 1.335 53.373 52.037 0.002 0.000 0.628 177 A CB -0.727 18.274 19.000 0.002 0.000 0.816 177 A HN 0.312 nan 8.150 nan 0.000 0.444 178 A N -0.186 122.636 122.820 0.002 0.000 1.877 178 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 178 A C 2.318 179.903 177.584 0.002 0.000 1.186 178 A CA 1.730 53.768 52.037 0.002 0.000 0.620 178 A CB -0.515 18.486 19.000 0.002 0.000 0.822 178 A HN 0.480 nan 8.150 nan 0.000 0.443 179 R N 0.487 120.988 120.500 0.002 0.000 2.062 179 R HA -0.156 4.184 4.340 -0.000 0.000 0.229 179 R C 2.362 178.663 176.300 0.001 0.000 1.128 179 R CA 1.885 57.985 56.100 0.001 0.000 0.960 179 R CB -0.366 29.935 30.300 0.001 0.000 0.855 179 R HN 0.696 nan 8.270 nan 0.000 0.432 180 K N -0.029 120.372 120.400 0.001 0.000 2.063 180 K HA -0.071 4.249 4.320 -0.000 0.000 0.208 180 K C 1.944 178.545 176.600 0.001 0.000 1.048 180 K CA 1.699 57.987 56.287 0.001 0.000 0.928 180 K CB -0.353 32.147 32.500 0.001 0.000 0.713 180 K HN 0.136 nan 8.250 nan 0.000 0.442 181 A N 1.018 123.839 122.820 0.001 0.000 1.898 181 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 181 A C 1.256 178.841 177.584 0.001 0.000 1.181 181 A CA 1.119 53.157 52.037 0.001 0.000 0.620 181 A CB -0.441 18.560 19.000 0.002 0.000 0.819 181 A HN 0.567 nan 8.150 nan 0.000 0.442 182 E N -0.572 119.628 120.200 0.001 0.000 2.605 182 E HA 0.502 4.852 4.350 -0.000 0.000 0.255 182 E C 0.409 177.010 176.600 0.001 0.000 1.369 182 E CA 0.328 56.729 56.400 0.001 0.000 1.017 182 E CB 0.311 30.012 29.700 0.001 0.000 1.086 182 E HN 0.448 nan 8.360 nan 0.000 0.605 183 A N 0.726 123.546 122.820 0.001 0.000 2.425 183 A HA 0.485 4.805 4.320 -0.000 0.000 0.242 183 A C 0.379 177.964 177.584 0.001 0.000 1.077 183 A CA 0.792 52.829 52.037 0.001 0.000 0.781 183 A CB 0.270 19.271 19.000 0.001 0.000 1.020 183 A HN 0.552 nan 8.150 nan 0.000 0.494 184 S N -0.188 115.512 115.700 0.001 0.000 3.534 184 S HA 0.191 4.661 4.470 -0.000 0.000 0.285 184 S C 0.821 175.421 174.600 0.001 0.000 1.212 184 S CA 0.908 59.109 58.200 0.001 0.000 1.868 184 S CB -1.060 62.140 63.200 0.001 0.000 1.291 184 S HN 1.875 nan 8.310 nan 0.000 0.271 185 G N 0.226 109.026 108.800 0.001 0.000 2.728 185 G HA2 0.474 4.434 3.960 -0.000 0.000 0.203 185 G HA3 0.474 4.434 3.960 -0.000 0.000 0.203 185 G C 0.968 175.869 174.900 0.001 0.000 1.073 185 G CA 1.699 46.799 45.100 0.001 0.000 0.778 185 G HN 1.035 nan 8.290 nan 0.000 0.553 186 E N 0.650 120.851 120.200 0.001 0.000 1.983 186 E HA 0.581 4.931 4.350 -0.000 0.000 0.202 186 E C 0.911 177.511 176.600 0.001 0.000 0.944 186 E CA 1.520 57.921 56.400 0.001 0.000 0.903 186 E CB -0.632 nan 29.700 nan 0.000 0.843 186 E HN 1.928 nan 8.360 nan 0.000 0.542 187 A N -3.174 119.646 122.820 0.001 0.000 2.187 187 A HA 0.619 4.939 4.320 -0.000 0.000 0.589 187 A C 0.076 177.660 177.584 0.000 0.000 0.245 187 A CA 0.205 52.242 52.037 0.000 0.000 0.252 187 A CB -0.942 nan 19.000 nan 0.000 3.358 187 A HN 2.324 nan 8.150 nan 0.000 0.492 188 A N 0.218 123.038 122.820 0.000 0.000 3.416 188 A HA 0.995 5.315 4.320 -0.000 0.000 0.251 188 A C -0.005 177.579 177.584 0.000 0.000 0.996 188 A CA 1.454 53.491 52.037 0.000 0.000 0.543 188 A CB -1.246 nan 19.000 nan 0.000 1.711 188 A HN 3.249 nan 8.150 nan 0.000 0.848 189 D N -2.761 117.639 120.400 0.000 0.000 3.498 189 D HA 0.608 5.248 4.640 -0.000 0.000 0.123 189 D C -0.106 176.194 176.300 0.000 0.000 0.854 189 D CA 1.454 55.454 54.000 0.000 0.000 2.025 189 D CB -1.597 nan 40.800 nan 0.000 0.493 189 D HN 1.947 nan 8.370 nan 0.000 0.908 190 E N -0.279 119.922 120.200 0.000 0.000 3.277 190 E HA 0.973 5.323 4.350 -0.000 0.000 0.426 190 E C 1.197 177.797 176.600 0.000 0.000 0.326 190 E CA 1.116 57.516 56.400 0.000 0.000 2.454 190 E CB 0.069 nan 29.700 nan 0.000 2.219 190 E HN 2.344 nan 8.360 nan 0.000 0.459 191 A N -3.121 119.699 122.820 0.000 0.000 2.410 191 A HA 0.646 4.966 4.320 -0.000 0.000 0.300 191 A C -0.975 176.610 177.584 0.000 0.000 1.077 191 A CA 1.225 53.262 52.037 0.000 0.000 0.610 191 A CB 0.082 nan 19.000 nan 0.000 1.371 191 A HN 2.151 nan 8.150 nan 0.000 0.510 192 D N -2.321 118.080 120.400 0.000 0.000 2.984 192 D HA 0.601 5.241 4.640 -0.000 0.000 0.208 192 D C -0.410 175.890 176.300 0.000 0.000 1.230 192 D CA 1.356 55.356 54.000 0.000 0.000 0.570 192 D CB -1.774 nan 40.800 nan 0.000 0.368 192 D HN 2.243 nan 8.370 nan 0.000 0.173 193 E N -1.267 118.933 120.200 0.000 0.000 2.698 193 E HA 1.063 5.413 4.350 -0.000 0.000 0.185 193 E C 1.023 177.623 176.600 0.000 0.000 0.702 193 E CA 1.180 57.580 56.400 0.000 0.000 1.104 193 E CB 0.588 nan 29.700 nan 0.000 1.831 193 E HN 2.263 nan 8.360 nan 0.000 0.370 194 A N -2.351 120.469 122.820 0.000 0.000 1.766 194 A HA 0.591 4.911 4.320 -0.000 0.000 0.172 194 A C 0.715 178.299 177.584 0.000 0.000 1.489 194 A CA 1.858 53.895 52.037 0.000 0.000 1.662 194 A CB -0.345 nan 19.000 nan 0.000 1.591 194 A HN 2.404 nan 8.150 nan 0.000 0.804 195 D N -2.142 118.258 120.400 0.000 0.000 10.596 195 D HA 0.570 5.210 4.640 -0.000 0.000 0.303 195 D C -0.507 175.793 176.300 0.000 0.000 3.073 195 D CA 1.105 55.105 54.000 0.000 0.000 2.815 195 D CB -1.868 nan 40.800 nan 0.000 1.177 195 D HN 2.258 nan 8.370 nan 0.000 0.913 196 E N -1.201 119.000 120.200 0.000 0.000 2.390 196 E HA 0.991 5.341 4.350 -0.000 0.000 0.277 196 E C 0.045 176.645 176.600 0.000 0.000 0.939 196 E CA 0.981 57.381 56.400 0.000 0.000 0.769 196 E CB 0.689 nan 29.700 nan 0.000 1.251 196 E HN 2.190 nan 8.360 nan 0.000 0.450 197 E N 0.000 120.200 120.200 0.000 0.000 2.725 197 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 197 E CA 0.000 56.400 56.400 0.000 0.000 0.976 197 E CB 0.000 nan 29.700 nan 0.000 0.812 197 E HN 0.000 nan 8.360 nan 0.000 0.440