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 2o3i_1_B DATA FIRST_RESID 2 DATA SEQUENCE AFELSPSDLE PLLQGACFFG SGGGGTXISA RHLAANFRKG DYYPTDKVRV DATA SEQUENCE VDVDEATDGD CVXVAYXGAP DAINQVQWPN GPVEAALAAR QRLESQGRKL DATA SEQUENCE AYVVAPESGA LGFVVASLVA AKLGLAVVDA DGAGRAVPSL PXLTYAAAGV DATA SEQUENCE PPTPAFLAGE SGLCVELGVR XPPPXXXXRE DISTVVEQXL RPILTNPQFG DATA SEQUENCE QFGGLAXWXX SPAQLGGALP VRGTLSRALK LGRALQDGKV KTAEAXLDFL DATA SEQUENCE RRELDIKGKL LFGPATLASP XXXXXXXXXX GKVVLEDGER RCTVLYQNES DATA SEQUENCE LLAWDSALSH PLATAPDAIS YFVEGEGQHV FSNGDLSGND HGLDPSVRGR DATA SEQUENCE KAAVIALPAA APLSEGLILQ SFADELAQLG YLGPYAPVD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.721 177.584 0.229 0.000 1.274 2 A CA 0.000 52.107 52.037 0.117 0.000 0.836 2 A CB 0.000 19.093 19.000 0.155 0.000 0.831 3 F N -0.222 119.739 119.950 0.018 0.000 2.693 3 F HA 0.818 5.345 4.527 -0.000 0.000 0.309 3 F C -1.300 174.518 175.800 0.030 0.000 1.129 3 F CA -0.809 57.203 58.000 0.020 0.000 0.948 3 F CB 0.705 39.711 39.000 0.010 0.000 1.315 3 F HN 0.013 nan 8.300 nan 0.000 0.447 4 E N 2.467 122.770 120.200 0.171 0.000 2.195 4 E HA 0.623 4.973 4.350 -0.000 0.000 0.271 4 E C -1.287 175.426 176.600 0.188 0.000 0.923 4 E CA -0.983 55.453 56.400 0.061 0.000 0.790 4 E CB 2.848 32.594 29.700 0.077 0.000 1.155 4 E HN 0.576 nan 8.360 nan 0.000 0.402 5 L N 1.298 122.587 121.223 0.110 0.000 2.360 5 L HA 0.470 4.810 4.340 -0.000 0.000 0.271 5 L C 0.006 176.984 176.870 0.181 0.000 1.057 5 L CA -0.420 54.522 54.840 0.170 0.000 0.803 5 L CB 1.623 43.754 42.059 0.119 0.000 1.207 5 L HN 0.474 nan 8.230 nan 0.000 0.445 6 S N 0.913 116.721 115.700 0.180 0.000 2.638 6 S HA 0.415 4.884 4.470 -0.000 0.000 0.302 6 S C -1.968 172.757 174.600 0.208 0.000 1.096 6 S CA -1.055 57.241 58.200 0.161 0.000 0.953 6 S CB 2.128 65.381 63.200 0.089 0.000 1.107 6 S HN 0.358 nan 8.310 nan 0.000 0.503 7 P HA -0.167 nan 4.420 nan 0.000 0.216 7 P C 1.413 178.797 177.300 0.140 0.000 1.157 7 P CA 1.612 64.820 63.100 0.181 0.000 0.880 7 P CB -0.080 31.578 31.700 -0.070 0.000 0.791 8 S N -1.839 113.908 115.700 0.079 0.000 2.547 8 S HA -0.117 4.352 4.470 -0.000 0.000 0.235 8 S C 1.335 175.978 174.600 0.071 0.000 0.980 8 S CA 1.047 59.284 58.200 0.061 0.000 0.941 8 S CB -0.944 62.279 63.200 0.039 0.000 0.763 8 S HN 0.139 nan 8.310 nan 0.000 0.532 9 D N 1.237 121.697 120.400 0.099 0.000 2.354 9 D HA 0.206 4.846 4.640 -0.000 0.000 0.209 9 D C 1.703 178.057 176.300 0.091 0.000 1.015 9 D CA 0.230 54.288 54.000 0.096 0.000 0.867 9 D CB -0.016 40.858 40.800 0.123 0.000 0.933 9 D HN 0.412 nan 8.370 nan 0.000 0.520 10 L N 0.654 121.934 121.223 0.096 0.000 2.109 10 L HA -0.091 4.248 4.340 -0.000 0.000 0.207 10 L C 2.464 179.370 176.870 0.059 0.000 1.086 10 L CA 0.819 55.703 54.840 0.075 0.000 0.760 10 L CB -0.169 41.932 42.059 0.070 0.000 0.910 10 L HN -0.117 nan 8.230 nan 0.000 0.437 11 E N 0.432 120.661 120.200 0.047 0.000 2.031 11 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 11 E C -0.153 176.461 176.600 0.024 0.000 0.994 11 E CA 1.579 57.994 56.400 0.024 0.000 0.800 11 E CB -1.246 28.460 29.700 0.010 0.000 0.752 11 E HN 0.321 nan 8.360 nan 0.000 0.447 12 P HA -0.141 nan 4.420 nan 0.000 0.215 12 P C 1.752 179.090 177.300 0.063 0.000 1.153 12 P CA 0.861 63.981 63.100 0.034 0.000 0.853 12 P CB -0.138 31.584 31.700 0.036 0.000 0.788 13 L N 0.264 121.535 121.223 0.080 0.000 1.990 13 L HA -0.191 4.149 4.340 -0.000 0.000 0.213 13 L C 2.006 178.970 176.870 0.156 0.000 1.072 13 L CA 2.007 56.915 54.840 0.112 0.000 0.755 13 L CB -1.664 40.456 42.059 0.103 0.000 0.889 13 L HN -0.104 nan 8.230 nan 0.000 0.432 14 L N -2.190 119.106 121.223 0.122 0.000 2.201 14 L HA -0.098 4.242 4.340 -0.000 0.000 0.212 14 L C 2.373 179.301 176.870 0.097 0.000 1.105 14 L CA 1.755 56.668 54.840 0.122 0.000 0.775 14 L CB -1.395 40.705 42.059 0.067 0.000 0.913 14 L HN 0.392 nan 8.230 nan 0.000 0.440 15 Q N 0.628 120.463 119.800 0.058 0.000 2.016 15 Q HA -0.056 4.284 4.340 -0.000 0.000 0.200 15 Q C 2.277 178.327 176.000 0.083 0.000 0.978 15 Q CA 1.690 57.505 55.803 0.020 0.000 0.833 15 Q CB -0.479 28.242 28.738 -0.029 0.000 0.895 15 Q HN 0.649 nan 8.270 nan 0.000 0.427 16 G N -0.121 108.756 108.800 0.128 0.000 2.422 16 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 16 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 16 G C 1.379 176.501 174.900 0.370 0.000 1.146 16 G CA 0.786 46.011 45.100 0.208 0.000 0.769 16 G HN 0.455 nan 8.290 nan 0.000 0.547 17 A N -0.071 122.975 122.820 0.376 0.000 1.930 17 A HA -0.070 4.249 4.320 -0.000 0.000 0.217 17 A C 2.555 180.322 177.584 0.305 0.000 1.175 17 A CA 1.684 54.002 52.037 0.468 0.000 0.627 17 A CB -1.163 18.131 19.000 0.490 0.000 0.815 17 A HN 0.523 nan 8.150 nan 0.000 0.443 18 C N -1.420 117.997 119.300 0.194 0.000 2.413 18 C HA -0.146 4.313 4.460 -0.000 0.000 0.276 18 C C 2.398 177.452 174.990 0.108 0.000 1.248 18 C CA 1.344 60.432 59.018 0.116 0.000 1.742 18 C CB -1.569 26.209 27.740 0.062 0.000 2.017 18 C HN 0.637 nan 8.230 nan 0.000 0.481 19 F N 0.543 120.467 119.950 -0.042 0.000 2.171 19 F HA 0.054 4.581 4.527 -0.000 0.000 0.300 19 F C 1.490 177.174 175.800 -0.194 0.000 1.090 19 F CA 1.505 59.410 58.000 -0.159 0.000 1.293 19 F CB -0.542 38.276 39.000 -0.303 0.000 1.013 19 F HN 0.228 nan 8.300 nan 0.000 0.486 20 F N -0.076 119.904 119.950 0.050 0.000 2.773 20 F HA 0.247 4.774 4.527 -0.000 0.000 0.304 20 F C 2.247 178.018 175.800 -0.048 0.000 1.129 20 F CA 0.492 58.475 58.000 -0.028 0.000 1.378 20 F CB -0.780 38.302 39.000 0.136 0.000 1.095 20 F HN -0.000 nan 8.300 nan 0.000 0.565 21 G N -1.455 107.382 108.800 0.060 0.000 2.985 21 G HA2 -0.036 3.923 3.960 -0.000 0.000 0.209 21 G HA3 -0.036 3.923 3.960 -0.000 0.000 0.209 21 G C 1.019 175.897 174.900 -0.037 0.000 1.165 21 G CA 0.577 45.695 45.100 0.030 0.000 0.776 21 G HN 0.200 nan 8.290 nan 0.000 0.541 22 S N -1.325 114.299 115.700 -0.127 0.000 3.581 22 S HA -0.102 4.368 4.470 -0.000 0.000 0.354 22 S C 1.834 176.342 174.600 -0.153 0.000 1.059 22 S CA 1.525 59.625 58.200 -0.167 0.000 1.060 22 S CB -1.401 61.745 63.200 -0.091 0.000 0.908 22 S HN 2.230 nan 8.310 nan 0.000 0.475 23 G N -1.830 106.873 108.800 -0.162 0.000 2.241 23 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.244 23 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.244 23 G C 0.980 175.852 174.900 -0.047 0.000 0.998 23 G CA 0.744 45.769 45.100 -0.125 0.000 0.621 23 G HN 1.771 nan 8.290 nan 0.000 0.519 24 G N -2.080 106.711 108.800 -0.016 0.000 3.212 24 G HA2 0.642 4.602 3.960 -0.000 0.000 0.188 24 G HA3 0.642 4.602 3.960 -0.000 0.000 0.188 24 G C 1.210 176.121 174.900 0.020 0.000 1.254 24 G CA 0.950 46.060 45.100 0.017 0.000 0.957 24 G HN 1.888 nan 8.290 nan 0.000 0.596 25 G N -1.905 106.911 108.800 0.027 0.000 2.132 25 G HA2 0.431 4.390 3.960 -0.000 0.000 0.228 25 G HA3 0.431 4.390 3.960 -0.000 0.000 0.228 25 G C 1.070 175.980 174.900 0.016 0.000 1.000 25 G CA 0.779 45.889 45.100 0.016 0.000 0.693 25 G HN 2.709 nan 8.290 nan 0.000 0.515 26 G N -1.677 107.135 108.800 0.020 0.000 2.719 26 G HA2 0.459 4.419 3.960 -0.000 0.000 0.686 26 G HA3 0.459 4.419 3.960 -0.000 0.000 0.686 26 G C 0.359 175.257 174.900 -0.004 0.000 1.201 26 G CA 0.439 45.545 45.100 0.009 0.000 0.768 26 G HN 2.322 nan 8.290 nan 0.000 0.629 30 S N 2.335 117.776 115.700 -0.431 0.000 2.383 30 S HA 0.134 4.604 4.470 -0.000 0.000 0.227 30 S C 2.106 176.590 174.600 -0.193 0.000 1.026 30 S CA 1.108 59.090 58.200 -0.362 0.000 0.981 30 S CB -0.843 62.230 63.200 -0.212 0.000 0.818 30 S HN 0.849 nan 8.310 nan 0.000 0.472 31 A N 2.191 124.932 122.820 -0.132 0.000 1.930 31 A HA 0.045 4.364 4.320 -0.000 0.000 0.217 31 A C 2.385 179.943 177.584 -0.043 0.000 1.175 31 A CA 1.249 53.258 52.037 -0.046 0.000 0.627 31 A CB -0.570 18.419 19.000 -0.018 0.000 0.815 31 A HN 0.550 nan 8.150 nan 0.000 0.443 32 R N -1.312 119.134 120.500 -0.090 0.000 2.115 32 R HA -0.071 4.269 4.340 -0.000 0.000 0.230 32 R C 2.009 178.328 176.300 0.031 0.000 1.111 32 R CA 1.418 57.493 56.100 -0.041 0.000 0.976 32 R CB -0.447 29.816 30.300 -0.062 0.000 0.870 32 R HN 0.782 nan 8.270 nan 0.000 0.445 33 H N -0.027 118.998 119.070 -0.076 0.000 2.321 33 H HA -0.113 4.442 4.556 -0.000 0.000 0.300 33 H C 2.082 177.318 175.328 -0.153 0.000 1.087 33 H CA 1.204 57.184 56.048 -0.114 0.000 1.319 33 H CB 0.077 29.766 29.762 -0.122 0.000 1.379 33 H HN 0.112 nan 8.280 nan 0.000 0.501 34 L N 0.088 121.325 121.223 0.022 0.000 2.027 34 L HA -0.113 4.227 4.340 -0.000 0.000 0.206 34 L C 2.891 179.743 176.870 -0.030 0.000 1.074 34 L CA 0.756 55.577 54.840 -0.031 0.000 0.745 34 L CB -0.357 41.735 42.059 0.055 0.000 0.898 34 L HN 0.292 nan 8.230 nan 0.000 0.433 35 A N 0.004 122.825 122.820 0.001 0.000 1.972 35 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 35 A C 2.481 180.093 177.584 0.046 0.000 1.169 35 A CA 1.474 53.528 52.037 0.029 0.000 0.635 35 A CB -0.635 18.383 19.000 0.031 0.000 0.810 35 A HN 0.396 nan 8.150 nan 0.000 0.446 36 A N 0.072 122.893 122.820 0.001 0.000 2.076 36 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 36 A C 1.583 179.144 177.584 -0.038 0.000 1.160 36 A CA 1.546 53.575 52.037 -0.012 0.000 0.653 36 A CB -0.395 18.590 19.000 -0.024 0.000 0.801 36 A HN 0.547 nan 8.150 nan 0.000 0.455 37 N N -1.547 117.090 118.700 -0.105 0.000 2.230 37 N HA 0.117 4.857 4.740 -0.000 0.000 0.202 37 N C -0.399 175.208 175.510 0.161 0.000 1.119 37 N CA -0.181 52.782 53.050 -0.145 0.000 0.851 37 N CB 0.047 38.035 38.487 -0.831 0.000 0.990 37 N HN 0.564 nan 8.380 nan 0.000 0.497 38 F N 3.631 123.536 119.950 -0.075 0.000 2.434 38 F HA 0.169 4.696 4.527 -0.001 0.000 0.358 38 F C 0.419 176.166 175.800 -0.088 0.000 1.136 38 F CA -0.766 57.088 58.000 -0.244 0.000 1.157 38 F CB 0.106 38.909 39.000 -0.329 0.000 1.167 38 F HN -0.022 nan 8.300 nan 0.000 0.539 39 R N 4.537 124.874 120.500 -0.271 0.000 2.687 39 R HA 0.263 4.602 4.340 -0.000 0.000 0.265 39 R C -1.701 174.588 176.300 -0.019 0.000 1.048 39 R CA -1.310 54.625 56.100 -0.275 0.000 0.884 39 R CB 0.851 31.114 30.300 -0.061 0.000 1.258 39 R HN 0.289 nan 8.270 nan 0.000 0.469 40 K N 1.153 121.515 120.400 -0.063 0.000 2.451 40 K HA 0.346 4.665 4.320 -0.000 0.000 0.280 40 K C -0.271 176.399 176.600 0.115 0.000 1.020 40 K CA 1.457 57.781 56.287 0.061 0.000 1.008 40 K CB 0.903 33.410 32.500 0.012 0.000 0.917 40 K HN 0.831 nan 8.250 nan 0.000 0.478 41 G N 3.292 112.186 108.800 0.157 0.000 2.485 41 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.182 41 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.182 41 G C -0.235 174.723 174.900 0.096 0.000 1.172 41 G CA -0.357 44.819 45.100 0.128 0.000 0.996 41 G HN 0.460 nan 8.290 nan 0.000 0.496 42 D N -1.144 119.296 120.400 0.067 0.000 2.224 42 D HA 0.068 4.708 4.640 -0.000 0.000 0.205 42 D C 1.548 177.829 176.300 -0.032 0.000 0.965 42 D CA 1.138 55.137 54.000 -0.002 0.000 0.852 42 D CB 0.110 40.886 40.800 -0.040 0.000 0.947 42 D HN 0.251 nan 8.370 nan 0.000 0.494 43 Y N -0.825 119.377 120.300 -0.164 0.000 2.314 43 Y HA 0.114 4.664 4.550 -0.000 0.000 0.294 43 Y C -0.031 175.728 175.900 -0.234 0.000 1.139 43 Y CA 0.408 58.323 58.100 -0.309 0.000 1.162 43 Y CB 0.235 38.361 38.460 -0.556 0.000 1.121 43 Y HN -0.190 nan 8.280 nan 0.000 0.529 44 Y N 2.427 122.923 120.300 0.326 0.000 2.327 44 Y HA 0.264 4.814 4.550 -0.000 0.000 0.336 44 Y C -1.564 174.411 175.900 0.125 0.000 1.035 44 Y CA -2.626 55.631 58.100 0.261 0.000 1.165 44 Y CB 0.760 39.480 38.460 0.433 0.000 1.181 44 Y HN 0.088 nan 8.280 nan 0.000 0.494 45 P HA -0.007 nan 4.420 nan 0.000 0.245 45 P C 0.173 177.545 177.300 0.119 0.000 1.212 45 P CA 0.702 63.871 63.100 0.116 0.000 0.774 45 P CB 0.802 32.538 31.700 0.060 0.000 0.999 46 T N -1.103 113.552 114.554 0.169 0.000 2.802 46 T HA 0.282 4.632 4.350 -0.000 0.000 0.311 46 T C -0.895 173.824 174.700 0.033 0.000 1.405 46 T CA -0.381 61.780 62.100 0.100 0.000 1.016 46 T CB 1.072 70.004 68.868 0.107 0.000 1.352 46 T HN -0.348 nan 8.240 nan 0.000 0.498 47 D N 0.725 121.082 120.400 -0.071 0.000 2.349 47 D HA 0.259 4.899 4.640 -0.000 0.000 0.214 47 D C 0.084 176.370 176.300 -0.024 0.000 1.063 47 D CA 0.190 54.016 54.000 -0.290 0.000 0.847 47 D CB 0.472 41.130 40.800 -0.238 0.000 0.933 47 D HN 0.261 nan 8.370 nan 0.000 0.513 48 K N 0.404 120.874 120.400 0.117 0.000 2.098 48 K HA 0.610 4.930 4.320 -0.000 0.000 0.258 48 K C -0.908 175.823 176.600 0.218 0.000 0.973 48 K CA -0.766 55.616 56.287 0.159 0.000 0.898 48 K CB 2.664 35.221 32.500 0.094 0.000 1.057 48 K HN -0.249 nan 8.250 nan 0.000 0.447 49 V N 2.594 122.598 119.914 0.149 0.000 2.419 49 V HA 0.233 4.352 4.120 -0.000 0.000 0.287 49 V C -0.611 175.469 176.094 -0.022 0.000 1.017 49 V CA -0.885 61.457 62.300 0.070 0.000 0.844 49 V CB 1.204 33.040 31.823 0.023 0.000 1.011 49 V HN 0.645 nan 8.190 nan 0.000 0.429 50 R N 4.423 124.910 120.500 -0.022 0.000 2.401 50 R HA 0.521 4.860 4.340 -0.000 0.000 0.299 50 R C -1.083 175.124 176.300 -0.155 0.000 1.064 50 R CA 0.220 56.276 56.100 -0.073 0.000 1.000 50 R CB 0.901 31.199 30.300 -0.003 0.000 0.973 50 R HN 0.458 nan 8.270 nan 0.000 0.438 51 V N 6.432 126.133 119.914 -0.355 0.000 2.540 51 V HA 0.538 4.658 4.120 -0.000 0.000 0.302 51 V C -0.434 175.462 176.094 -0.329 0.000 1.035 51 V CA -0.672 61.355 62.300 -0.454 0.000 0.873 51 V CB 1.579 32.794 31.823 -1.014 0.000 0.992 51 V HN 0.714 nan 8.190 nan 0.000 0.428 52 V N 0.716 120.528 119.914 -0.170 0.000 3.001 52 V HA 0.713 4.833 4.120 -0.000 0.000 0.314 52 V C -0.543 175.497 176.094 -0.090 0.000 1.099 52 V CA -0.858 61.379 62.300 -0.105 0.000 0.989 52 V CB 2.001 33.765 31.823 -0.099 0.000 1.040 52 V HN 0.803 nan 8.190 nan 0.000 0.434 53 D N 1.155 121.524 120.400 -0.053 0.000 2.344 53 D HA 0.355 4.995 4.640 -0.000 0.000 0.244 53 D C 1.021 177.265 176.300 -0.094 0.000 1.134 53 D CA 0.139 54.113 54.000 -0.042 0.000 0.930 53 D CB 1.871 42.663 40.800 -0.014 0.000 1.175 53 D HN 0.397 nan 8.370 nan 0.000 0.437 54 V N 1.846 121.714 119.914 -0.077 0.000 2.287 54 V HA -0.218 3.901 4.120 -0.000 0.000 0.248 54 V C 1.322 177.356 176.094 -0.101 0.000 1.053 54 V CA 1.847 64.089 62.300 -0.097 0.000 1.027 54 V CB -0.477 31.310 31.823 -0.059 0.000 0.646 54 V HN 0.667 nan 8.190 nan 0.000 0.447 55 D N -0.737 119.624 120.400 -0.065 0.000 2.378 55 D HA -0.082 4.557 4.640 -0.000 0.000 0.227 55 D C 1.869 178.138 176.300 -0.051 0.000 1.012 55 D CA 0.599 54.570 54.000 -0.049 0.000 0.905 55 D CB 0.164 40.947 40.800 -0.029 0.000 0.895 55 D HN 0.651 nan 8.370 nan 0.000 0.532 56 E N 0.061 120.214 120.200 -0.078 0.000 2.473 56 E HA 0.154 4.504 4.350 -0.000 0.000 0.204 56 E C 0.322 176.848 176.600 -0.124 0.000 0.994 56 E CA -0.147 56.213 56.400 -0.066 0.000 0.945 56 E CB 0.443 30.115 29.700 -0.047 0.000 0.990 56 E HN -0.002 nan 8.360 nan 0.000 0.493 57 A N 1.416 124.066 122.820 -0.284 0.000 3.004 57 A HA 0.164 4.484 4.320 -0.000 0.000 0.286 57 A C 0.696 178.155 177.584 -0.208 0.000 1.632 57 A CA 0.057 51.679 52.037 -0.692 0.000 1.339 57 A CB -0.630 17.716 19.000 -1.091 0.000 1.136 57 A HN 0.254 nan 8.150 nan 0.000 0.577 58 T N -3.312 111.300 114.554 0.097 0.000 3.058 58 T HA 0.129 4.479 4.350 -0.000 0.000 0.278 58 T C 0.063 174.890 174.700 0.212 0.000 0.974 58 T CA 0.131 62.325 62.100 0.156 0.000 0.893 58 T CB 0.090 69.002 68.868 0.074 0.000 1.138 58 T HN 0.341 nan 8.240 nan 0.000 0.529 59 D N 1.597 122.186 120.400 0.315 0.000 2.325 59 D HA 0.407 5.047 4.640 -0.000 0.000 0.225 59 D C 1.031 177.352 176.300 0.035 0.000 1.096 59 D CA 0.391 54.473 54.000 0.137 0.000 0.844 59 D CB 0.797 41.653 40.800 0.094 0.000 0.925 59 D HN 0.706 nan 8.370 nan 0.000 0.513 60 G N -0.125 108.739 108.800 0.108 0.000 2.322 60 G HA2 0.114 4.073 3.960 -0.000 0.000 0.295 60 G HA3 0.114 4.073 3.960 -0.000 0.000 0.295 60 G C -1.664 173.316 174.900 0.133 0.000 1.369 60 G CA -0.815 44.287 45.100 0.003 0.000 0.821 60 G HN -0.202 nan 8.290 nan 0.000 0.536 61 D N -1.246 119.201 120.400 0.078 0.000 2.383 61 D HA 0.562 5.201 4.640 -0.000 0.000 0.248 61 D C -0.108 176.314 176.300 0.202 0.000 1.170 61 D CA 0.072 54.157 54.000 0.142 0.000 0.977 61 D CB 1.686 42.539 40.800 0.089 0.000 1.120 61 D HN 0.546 nan 8.370 nan 0.000 0.481 62 C N 0.562 119.991 119.300 0.215 0.000 2.779 62 C HA 0.829 5.288 4.460 -0.000 0.000 0.314 62 C C -0.478 174.599 174.990 0.144 0.000 1.231 62 C CA -0.233 58.918 59.018 0.223 0.000 1.652 62 C CB 1.173 29.057 27.740 0.240 0.000 2.198 62 C HN 0.385 nan 8.230 nan 0.000 0.483 66 A N 4.653 127.462 122.820 -0.019 0.000 2.483 66 A HA 0.828 5.148 4.320 -0.000 0.000 0.294 66 A C -2.060 175.506 177.584 -0.029 0.000 1.077 66 A CA -0.448 51.589 52.037 0.001 0.000 0.633 66 A CB 0.811 19.840 19.000 0.049 0.000 1.318 66 A HN 1.157 nan 8.150 nan 0.000 0.455 70 A N 0.615 123.503 122.820 0.113 0.000 2.451 70 A HA 0.632 4.951 4.320 -0.000 0.000 0.266 70 A C -1.059 176.506 177.584 -0.032 0.000 1.119 70 A CA -0.573 51.489 52.037 0.043 0.000 0.786 70 A CB 0.508 19.537 19.000 0.048 0.000 1.061 70 A HN 0.272 nan 8.150 nan 0.000 0.503 71 P HA -0.148 nan 4.420 nan 0.000 0.216 71 P C 0.427 177.660 177.300 -0.112 0.000 1.150 71 P CA 1.504 64.562 63.100 -0.069 0.000 0.837 71 P CB 0.183 31.869 31.700 -0.024 0.000 0.786 72 D N -0.714 119.638 120.400 -0.079 0.000 2.123 72 D HA -0.159 4.481 4.640 -0.000 0.000 0.196 72 D C 2.008 178.217 176.300 -0.152 0.000 0.992 72 D CA 1.729 55.679 54.000 -0.083 0.000 0.833 72 D CB -0.758 40.018 40.800 -0.041 0.000 0.954 72 D HN 0.085 nan 8.370 nan 0.000 0.455 73 A N -0.014 122.676 122.820 -0.218 0.000 1.898 73 A HA -0.012 4.308 4.320 -0.000 0.000 0.214 73 A C 2.220 179.309 177.584 -0.826 0.000 1.183 73 A CA 0.534 52.321 52.037 -0.417 0.000 0.622 73 A CB -0.540 18.275 19.000 -0.309 0.000 0.824 73 A HN 0.152 nan 8.150 nan 0.000 0.444 74 I N 1.042 121.156 120.570 -0.760 0.000 2.179 74 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 74 I C 1.920 177.741 176.117 -0.493 0.000 1.088 74 I CA 1.742 62.567 61.300 -0.791 0.000 1.357 74 I CB -0.538 37.184 38.000 -0.462 0.000 1.051 74 I HN 0.628 nan 8.210 nan 0.000 0.409 75 N N 0.399 118.925 118.700 -0.291 0.000 2.567 75 N HA -0.154 4.586 4.740 -0.000 0.000 0.195 75 N C 1.395 176.909 175.510 0.006 0.000 1.242 75 N CA 0.561 53.530 53.050 -0.136 0.000 0.884 75 N CB 0.001 38.415 38.487 -0.122 0.000 1.007 75 N HN 0.349 nan 8.380 nan 0.000 0.450 76 Q N -0.405 119.314 119.800 -0.134 0.000 2.378 76 Q HA 0.191 4.531 4.340 -0.000 0.000 0.216 76 Q C 0.002 175.947 176.000 -0.092 0.000 0.892 76 Q CA -0.047 55.698 55.803 -0.097 0.000 0.931 76 Q CB 0.552 29.214 28.738 -0.127 0.000 1.086 76 Q HN 0.358 nan 8.270 nan 0.000 0.528 77 V N 1.791 121.633 119.914 -0.120 0.000 2.775 77 V HA -0.000 4.119 4.120 -0.000 0.000 0.299 77 V C 0.786 176.851 176.094 -0.050 0.000 1.062 77 V CA 0.453 62.733 62.300 -0.033 0.000 1.063 77 V CB 1.363 33.181 31.823 -0.008 0.000 0.994 77 V HN 0.245 nan 8.190 nan 0.000 0.483 78 Q N 3.700 123.452 119.800 -0.080 0.000 2.280 78 Q HA 0.173 4.513 4.340 -0.000 0.000 0.244 78 Q C -0.935 174.646 176.000 -0.699 0.000 0.847 78 Q CA 0.420 55.990 55.803 -0.388 0.000 0.945 78 Q CB 1.139 29.589 28.738 -0.480 0.000 1.115 78 Q HN 0.800 nan 8.270 nan 0.000 0.513 79 W N 2.213 123.511 121.300 -0.003 0.000 2.915 79 W HA 0.378 5.038 4.660 -0.000 0.000 0.337 79 W C -2.115 174.463 176.519 0.099 0.000 1.102 79 W CA -1.879 55.389 57.345 -0.129 0.000 1.224 79 W CB 1.102 30.250 29.460 -0.519 0.000 1.416 79 W HN -0.217 nan 8.180 nan 0.000 0.503 80 P HA 0.036 nan 4.420 nan 0.000 0.228 80 P C 0.104 177.587 177.300 0.304 0.000 1.748 80 P CA 0.416 63.748 63.100 0.385 0.000 0.909 80 P CB -0.140 31.749 31.700 0.315 0.000 1.882 81 N N 0.802 119.712 118.700 0.351 0.000 2.036 81 N HA -0.176 4.563 4.740 -0.000 0.000 0.195 81 N C 2.143 177.736 175.510 0.138 0.000 1.037 81 N CA 1.455 54.669 53.050 0.273 0.000 0.855 81 N CB -0.469 38.165 38.487 0.245 0.000 1.033 81 N HN 0.271 nan 8.380 nan 0.000 0.423 82 G N 2.291 111.161 108.800 0.116 0.000 2.545 82 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 82 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 82 G C -0.732 174.112 174.900 -0.092 0.000 1.218 82 G CA 0.778 45.882 45.100 0.007 0.000 0.787 82 G HN 0.335 nan 8.290 nan 0.000 0.571 83 P HA -0.048 nan 4.420 nan 0.000 0.216 83 P C 2.094 179.356 177.300 -0.063 0.000 1.150 83 P CA 0.987 63.970 63.100 -0.196 0.000 0.837 83 P CB -0.184 31.325 31.700 -0.318 0.000 0.786 84 V N 1.173 121.084 119.914 -0.006 0.000 2.295 84 V HA -0.203 3.916 4.120 -0.000 0.000 0.246 84 V C 2.759 178.841 176.094 -0.020 0.000 1.049 84 V CA 1.923 64.237 62.300 0.023 0.000 1.024 84 V CB -1.101 30.775 31.823 0.088 0.000 0.648 84 V HN 0.094 nan 8.190 nan 0.000 0.447 85 E N 0.088 120.278 120.200 -0.016 0.000 2.110 85 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 85 E C 2.346 178.901 176.600 -0.074 0.000 0.988 85 E CA 1.458 57.831 56.400 -0.044 0.000 0.804 85 E CB -0.448 29.239 29.700 -0.023 0.000 0.745 85 E HN 0.578 nan 8.360 nan 0.000 0.458 86 A N 1.468 124.263 122.820 -0.043 0.000 1.902 86 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 86 A C 2.423 179.951 177.584 -0.094 0.000 1.181 86 A CA 1.984 54.004 52.037 -0.029 0.000 0.623 86 A CB -0.539 18.485 19.000 0.039 0.000 0.818 86 A HN 0.265 nan 8.150 nan 0.000 0.443 87 A N -0.477 122.305 122.820 -0.063 0.000 1.933 87 A HA -0.037 4.282 4.320 -0.000 0.000 0.218 87 A C 2.200 179.709 177.584 -0.125 0.000 1.175 87 A CA 1.417 53.418 52.037 -0.061 0.000 0.628 87 A CB -0.573 18.412 19.000 -0.025 0.000 0.814 87 A HN 0.492 nan 8.150 nan 0.000 0.444 88 L N -0.737 120.406 121.223 -0.134 0.000 2.017 88 L HA -0.223 4.116 4.340 -0.000 0.000 0.208 88 L C 3.038 179.760 176.870 -0.247 0.000 1.073 88 L CA 1.319 56.067 54.840 -0.154 0.000 0.745 88 L CB -0.445 41.539 42.059 -0.126 0.000 0.894 88 L HN 0.455 nan 8.230 nan 0.000 0.432 89 A N -0.439 122.158 122.820 -0.373 0.000 1.940 89 A HA -0.229 4.090 4.320 -0.000 0.000 0.219 89 A C 2.389 179.465 177.584 -0.846 0.000 1.176 89 A CA 1.812 53.464 52.037 -0.641 0.000 0.631 89 A CB -0.682 17.777 19.000 -0.901 0.000 0.814 89 A HN 0.534 nan 8.150 nan 0.000 0.446 90 A N -0.483 121.909 122.820 -0.713 0.000 1.929 90 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 90 A C 2.209 179.708 177.584 -0.142 0.000 1.176 90 A CA 1.593 53.436 52.037 -0.324 0.000 0.628 90 A CB -0.435 18.554 19.000 -0.019 0.000 0.816 90 A HN 0.560 nan 8.150 nan 0.000 0.444 91 R N 0.294 120.706 120.500 -0.145 0.000 2.081 91 R HA -0.198 4.141 4.340 -0.000 0.000 0.235 91 R C 2.445 178.694 176.300 -0.086 0.000 1.131 91 R CA 1.876 57.921 56.100 -0.091 0.000 0.960 91 R CB -0.329 29.918 30.300 -0.088 0.000 0.856 91 R HN 0.802 nan 8.270 nan 0.000 0.436 92 Q N -0.513 119.215 119.800 -0.121 0.000 2.172 92 Q HA -0.178 4.161 4.340 -0.000 0.000 0.200 92 Q C 1.960 177.924 176.000 -0.060 0.000 0.964 92 Q CA 1.072 56.821 55.803 -0.090 0.000 0.855 92 Q CB -0.276 28.399 28.738 -0.104 0.000 0.918 92 Q HN 0.101 nan 8.270 nan 0.000 0.444 93 R N 1.691 122.152 120.500 -0.065 0.000 2.066 93 R HA -0.008 4.331 4.340 -0.000 0.000 0.232 93 R C 2.177 178.494 176.300 0.029 0.000 1.131 93 R CA 1.379 57.490 56.100 0.018 0.000 0.955 93 R CB -0.750 29.626 30.300 0.127 0.000 0.851 93 R HN 0.364 nan 8.270 nan 0.000 0.432 94 L N 0.242 121.479 121.223 0.023 0.000 2.046 94 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 94 L C 2.573 179.448 176.870 0.007 0.000 1.077 94 L CA 1.986 56.841 54.840 0.025 0.000 0.747 94 L CB -0.524 41.548 42.059 0.022 0.000 0.896 94 L HN 0.391 nan 8.230 nan 0.000 0.432 95 E N 0.085 120.279 120.200 -0.011 0.000 2.077 95 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 95 E C 2.230 178.825 176.600 -0.009 0.000 0.989 95 E CA 1.485 57.876 56.400 -0.016 0.000 0.800 95 E CB 0.051 29.733 29.700 -0.030 0.000 0.746 95 E HN 0.486 nan 8.360 nan 0.000 0.452 96 S N -0.189 115.507 115.700 -0.006 0.000 2.469 96 S HA -0.179 4.291 4.470 -0.000 0.000 0.238 96 S C 1.566 176.170 174.600 0.007 0.000 0.998 96 S CA 0.959 59.158 58.200 -0.001 0.000 0.957 96 S CB -0.094 63.108 63.200 0.003 0.000 0.764 96 S HN 0.302 nan 8.310 nan 0.000 0.514 97 Q N 0.435 120.242 119.800 0.012 0.000 2.220 97 Q HA 0.358 4.698 4.340 -0.000 0.000 0.205 97 Q C 0.846 176.853 176.000 0.012 0.000 0.865 97 Q CA 0.116 55.929 55.803 0.016 0.000 0.960 97 Q CB 0.376 29.130 28.738 0.026 0.000 1.097 97 Q HN 0.743 nan 8.270 nan 0.000 0.493 98 G N 1.764 110.567 108.800 0.006 0.000 2.225 98 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.264 98 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.264 98 G C -0.216 174.688 174.900 0.006 0.000 1.060 98 G CA 0.167 45.270 45.100 0.004 0.000 0.833 98 G HN 0.222 nan 8.290 nan 0.000 0.498 99 R N -1.002 119.502 120.500 0.005 0.000 2.867 99 R HA 0.698 5.037 4.340 -0.000 0.000 0.268 99 R C -0.371 175.926 176.300 -0.005 0.000 1.014 99 R CA -1.028 55.077 56.100 0.007 0.000 0.946 99 R CB 1.783 32.095 30.300 0.019 0.000 1.208 99 R HN 0.147 nan 8.270 nan 0.000 0.477 100 K N 1.928 122.321 120.400 -0.012 0.000 2.292 100 K HA 0.320 4.640 4.320 -0.000 0.000 0.257 100 K C -1.027 175.544 176.600 -0.047 0.000 0.940 100 K CA -0.620 55.645 56.287 -0.036 0.000 0.811 100 K CB 1.291 33.762 32.500 -0.049 0.000 1.120 100 K HN 0.334 nan 8.250 nan 0.000 0.428 101 L N 4.874 126.061 121.223 -0.060 0.000 2.261 101 L HA 0.359 4.699 4.340 -0.000 0.000 0.289 101 L C -0.030 176.748 176.870 -0.152 0.000 1.059 101 L CA 0.397 55.198 54.840 -0.065 0.000 0.816 101 L CB 0.951 42.986 42.059 -0.039 0.000 1.191 101 L HN 0.990 nan 8.230 nan 0.000 0.431 102 A N 5.407 128.053 122.820 -0.290 0.000 2.259 102 A HA 0.268 4.588 4.320 -0.000 0.000 0.213 102 A C -0.254 176.873 177.584 -0.761 0.000 1.209 102 A CA 0.160 51.824 52.037 -0.621 0.000 0.910 102 A CB 0.316 18.726 19.000 -0.983 0.000 0.946 102 A HN 0.678 nan 8.150 nan 0.000 0.497 103 Y N -1.521 118.791 120.300 0.021 0.000 2.581 103 Y HA 0.570 5.120 4.550 -0.000 0.000 0.345 103 Y C -0.237 175.683 175.900 0.033 0.000 1.036 103 Y CA -1.359 56.756 58.100 0.026 0.000 1.042 103 Y CB 1.928 40.406 38.460 0.030 0.000 1.289 103 Y HN 0.123 nan 8.280 nan 0.000 0.471 104 V N -0.698 119.347 119.914 0.217 0.000 3.040 104 V HA 0.934 5.054 4.120 -0.000 0.000 0.312 104 V C -1.397 174.786 176.094 0.148 0.000 1.115 104 V CA -0.980 61.405 62.300 0.142 0.000 0.998 104 V CB 1.681 33.562 31.823 0.098 0.000 1.042 104 V HN 0.684 nan 8.190 nan 0.000 0.433 105 V N 1.149 121.141 119.914 0.130 0.000 2.932 105 V HA 0.892 5.012 4.120 -0.000 0.000 0.307 105 V C 0.306 176.489 176.094 0.148 0.000 1.147 105 V CA 0.142 62.540 62.300 0.162 0.000 0.951 105 V CB 1.952 33.893 31.823 0.196 0.000 1.031 105 V HN 1.856 nan 8.190 nan 0.000 0.426 106 A N 7.262 130.189 122.820 0.177 0.000 2.366 106 A HA 0.665 4.985 4.320 -0.000 0.000 0.249 106 A C -1.617 176.048 177.584 0.134 0.000 1.084 106 A CA -0.553 51.533 52.037 0.083 0.000 0.794 106 A CB 0.327 19.270 19.000 -0.096 0.000 1.034 106 A HN 0.778 nan 8.150 nan 0.000 0.491 107 P HA 0.017 nan 4.420 nan 0.000 0.222 107 P C 0.038 177.463 177.300 0.209 0.000 1.157 107 P CA 1.082 64.341 63.100 0.264 0.000 0.816 107 P CB 0.227 32.051 31.700 0.207 0.000 0.813 108 E N -1.718 118.491 120.200 0.014 0.000 2.458 108 E HA 0.496 4.846 4.350 -0.000 0.000 0.278 108 E C -1.053 175.383 176.600 -0.274 0.000 1.004 108 E CA -1.022 55.348 56.400 -0.050 0.000 0.823 108 E CB 0.511 30.217 29.700 0.009 0.000 1.396 108 E HN -0.350 nan 8.360 nan 0.000 0.463 109 S N -0.625 114.973 115.700 -0.170 0.000 2.565 109 S HA 0.719 5.189 4.470 -0.000 0.000 0.276 109 S C -0.080 174.444 174.600 -0.126 0.000 1.326 109 S CA 0.389 58.468 58.200 -0.202 0.000 1.045 109 S CB 0.978 64.271 63.200 0.156 0.000 0.918 109 S HN 0.737 nan 8.310 nan 0.000 0.505 110 G N 0.182 108.905 108.800 -0.128 0.000 2.340 110 G HA2 0.489 4.449 3.960 -0.000 0.000 0.298 110 G HA3 0.489 4.449 3.960 -0.000 0.000 0.298 110 G C 0.246 175.170 174.900 0.039 0.000 1.498 110 G CA -0.167 44.926 45.100 -0.012 0.000 0.847 110 G HN 0.706 nan 8.290 nan 0.000 0.594 111 A N -0.400 122.458 122.820 0.063 0.000 1.940 111 A HA 0.111 4.430 4.320 -0.000 0.000 0.219 111 A C 2.290 179.911 177.584 0.063 0.000 1.176 111 A CA 1.977 54.058 52.037 0.073 0.000 0.631 111 A CB -0.385 18.634 19.000 0.033 0.000 0.814 111 A HN 0.662 nan 8.150 nan 0.000 0.446 112 L N -1.469 119.776 121.223 0.036 0.000 2.168 112 L HA 0.044 4.384 4.340 -0.000 0.000 0.203 112 L C 2.782 179.684 176.870 0.053 0.000 1.078 112 L CA 0.664 55.538 54.840 0.057 0.000 0.780 112 L CB -0.783 41.317 42.059 0.069 0.000 0.939 112 L HN 0.494 nan 8.230 nan 0.000 0.451 113 G N 0.703 109.482 108.800 -0.036 0.000 2.721 113 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.218 113 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.218 113 G C 1.232 176.096 174.900 -0.058 0.000 1.265 113 G CA 1.122 46.145 45.100 -0.129 0.000 0.796 113 G HN 0.188 nan 8.290 nan 0.000 0.620 114 F N 0.658 120.657 119.950 0.081 0.000 2.171 114 F HA -0.045 4.481 4.527 -0.000 0.000 0.300 114 F C 2.915 178.736 175.800 0.035 0.000 1.090 114 F CA 0.649 58.687 58.000 0.062 0.000 1.293 114 F CB -0.932 38.110 39.000 0.070 0.000 1.013 114 F HN -0.004 nan 8.300 nan 0.000 0.486 115 V N -0.848 119.189 119.914 0.206 0.000 2.358 115 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 115 V C 2.331 178.467 176.094 0.070 0.000 1.047 115 V CA 1.338 63.696 62.300 0.098 0.000 1.035 115 V CB -0.789 31.081 31.823 0.078 0.000 0.658 115 V HN 0.173 nan 8.190 nan 0.000 0.452 116 V N 0.400 120.379 119.914 0.108 0.000 2.307 116 V HA -0.234 3.885 4.120 -0.000 0.000 0.245 116 V C 2.749 178.892 176.094 0.081 0.000 1.045 116 V CA 2.015 64.384 62.300 0.115 0.000 1.024 116 V CB -1.130 30.776 31.823 0.138 0.000 0.651 116 V HN 0.546 nan 8.190 nan 0.000 0.449 117 A N -0.288 122.585 122.820 0.089 0.000 1.908 117 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 117 A C 2.482 180.106 177.584 0.067 0.000 1.181 117 A CA 2.404 54.495 52.037 0.090 0.000 0.627 117 A CB -0.740 18.340 19.000 0.134 0.000 0.818 117 A HN 0.519 nan 8.150 nan 0.000 0.445 118 S N -0.148 115.578 115.700 0.042 0.000 2.368 118 S HA -0.070 4.400 4.470 -0.000 0.000 0.225 118 S C 1.797 176.329 174.600 -0.113 0.000 1.030 118 S CA 1.450 59.624 58.200 -0.042 0.000 0.999 118 S CB -0.431 62.713 63.200 -0.092 0.000 0.844 118 S HN 0.512 nan 8.310 nan 0.000 0.459 119 L N 0.965 122.123 121.223 -0.109 0.000 2.141 119 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 119 L C 2.278 179.271 176.870 0.205 0.000 1.094 119 L CA 0.641 55.463 54.840 -0.030 0.000 0.763 119 L CB -0.617 41.502 42.059 0.101 0.000 0.908 119 L HN 0.191 nan 8.230 nan 0.000 0.437 120 V N 0.148 120.145 119.914 0.138 0.000 2.358 120 V HA -0.265 3.854 4.120 -0.000 0.000 0.246 120 V C 2.781 178.937 176.094 0.103 0.000 1.047 120 V CA 1.768 64.144 62.300 0.126 0.000 1.035 120 V CB -0.807 31.059 31.823 0.072 0.000 0.658 120 V HN 0.463 nan 8.190 nan 0.000 0.452 121 A N 0.199 123.066 122.820 0.079 0.000 1.865 121 A HA -0.175 4.144 4.320 -0.000 0.000 0.217 121 A C 2.434 180.074 177.584 0.092 0.000 1.191 121 A CA 2.323 54.401 52.037 0.068 0.000 0.623 121 A CB -0.940 18.093 19.000 0.055 0.000 0.826 121 A HN 0.581 nan 8.150 nan 0.000 0.444 122 A N -0.455 122.441 122.820 0.126 0.000 1.933 122 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 122 A C 2.064 179.807 177.584 0.266 0.000 1.175 122 A CA 2.406 54.573 52.037 0.217 0.000 0.628 122 A CB -0.384 18.801 19.000 0.310 0.000 0.814 122 A HN 0.475 nan 8.150 nan 0.000 0.444 123 K N 0.043 120.613 120.400 0.284 0.000 2.057 123 K HA 0.046 4.366 4.320 -0.000 0.000 0.206 123 K C 1.356 177.975 176.600 0.033 0.000 1.050 123 K CA 1.461 57.842 56.287 0.158 0.000 0.935 123 K CB -0.398 32.164 32.500 0.103 0.000 0.715 123 K HN 0.445 nan 8.250 nan 0.000 0.439 124 L N -0.897 120.347 121.223 0.036 0.000 2.607 124 L HA 0.302 4.642 4.340 -0.000 0.000 0.228 124 L C 0.748 177.615 176.870 -0.004 0.000 1.123 124 L CA 0.181 55.017 54.840 -0.006 0.000 0.890 124 L CB 0.109 42.158 42.059 -0.017 0.000 1.103 124 L HN 0.486 nan 8.230 nan 0.000 0.468 125 G N 1.087 109.902 108.800 0.024 0.000 2.198 125 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.257 125 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.257 125 G C -0.027 174.867 174.900 -0.009 0.000 1.042 125 G CA 0.136 45.244 45.100 0.014 0.000 0.791 125 G HN 0.243 nan 8.290 nan 0.000 0.502 126 L N -0.895 120.330 121.223 0.002 0.000 2.347 126 L HA 0.934 5.273 4.340 -0.000 0.000 0.268 126 L C 0.764 177.653 176.870 0.031 0.000 1.019 126 L CA -0.788 54.040 54.840 -0.020 0.000 0.806 126 L CB 1.516 43.569 42.059 -0.010 0.000 1.339 126 L HN 0.329 nan 8.230 nan 0.000 0.463 127 A N 0.071 122.945 122.820 0.088 0.000 2.356 127 A HA 0.674 4.994 4.320 -0.000 0.000 0.323 127 A C -1.119 176.578 177.584 0.188 0.000 1.119 127 A CA -0.516 51.618 52.037 0.161 0.000 0.790 127 A CB 1.861 21.034 19.000 0.289 0.000 1.273 127 A HN 0.368 nan 8.150 nan 0.000 0.452 128 V N 2.709 122.673 119.914 0.083 0.000 2.427 128 V HA 0.493 4.613 4.120 -0.000 0.000 0.286 128 V C -0.311 175.798 176.094 0.026 0.000 1.034 128 V CA -0.380 61.964 62.300 0.072 0.000 0.893 128 V CB 1.431 33.280 31.823 0.044 0.000 0.982 128 V HN 0.699 nan 8.190 nan 0.000 0.452 129 V N 5.860 125.804 119.914 0.050 0.000 2.508 129 V HA 0.175 4.295 4.120 -0.000 0.000 0.281 129 V C 0.535 176.647 176.094 0.030 0.000 1.041 129 V CA -0.291 62.005 62.300 -0.006 0.000 1.016 129 V CB 1.292 33.112 31.823 -0.004 0.000 0.984 129 V HN 0.967 nan 8.190 nan 0.000 0.478 130 D N 4.385 124.776 120.400 -0.015 0.000 2.545 130 D HA 0.490 5.129 4.640 -0.000 0.000 0.227 130 D C 0.071 176.386 176.300 0.025 0.000 1.150 130 D CA 0.793 54.788 54.000 -0.008 0.000 1.046 130 D CB -0.127 40.678 40.800 0.009 0.000 1.098 130 D HN 0.851 nan 8.370 nan 0.000 0.502 131 A N 2.592 125.477 122.820 0.108 0.000 2.452 131 A HA 0.565 4.885 4.320 -0.000 0.000 0.294 131 A C -1.562 176.174 177.584 0.253 0.000 1.010 131 A CA -0.600 51.515 52.037 0.130 0.000 0.613 131 A CB 0.702 19.731 19.000 0.048 0.000 1.363 131 A HN 0.466 nan 8.150 nan 0.000 0.463 132 D N -2.234 118.263 120.400 0.163 0.000 2.665 132 D HA 0.503 5.143 4.640 -0.000 0.000 0.287 132 D C 0.684 176.949 176.300 -0.058 0.000 1.266 132 D CA 0.026 54.111 54.000 0.142 0.000 0.830 132 D CB 0.759 41.624 40.800 0.107 0.000 1.356 132 D HN 0.981 nan 8.370 nan 0.000 0.437 133 G N -1.389 107.337 108.800 -0.124 0.000 2.848 133 G HA2 0.334 4.294 3.960 -0.000 0.000 0.208 133 G HA3 0.334 4.294 3.960 -0.000 0.000 0.208 133 G C 0.692 175.474 174.900 -0.198 0.000 1.152 133 G CA 0.504 45.343 45.100 -0.435 0.000 0.789 133 G HN 0.755 nan 8.290 nan 0.000 0.531 134 A N -2.230 120.549 122.820 -0.068 0.000 2.212 134 A HA 0.512 4.832 4.320 -0.000 0.000 0.169 134 A C 1.721 179.308 177.584 0.005 0.000 1.802 134 A CA 0.942 52.974 52.037 -0.008 0.000 1.344 134 A CB -0.257 18.781 19.000 0.063 0.000 1.566 134 A HN 1.526 nan 8.150 nan 0.000 0.419 135 G N -0.017 108.792 108.800 0.015 0.000 2.176 135 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.253 135 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.253 135 G C 0.216 175.148 174.900 0.054 0.000 0.979 135 G CA 1.078 46.188 45.100 0.015 0.000 0.641 135 G HN 1.435 nan 8.290 nan 0.000 0.530 136 R N -1.485 119.052 120.500 0.061 0.000 2.762 136 R HA 0.833 5.173 4.340 -0.000 0.000 0.271 136 R C -0.298 176.038 176.300 0.061 0.000 1.038 136 R CA -0.444 55.700 56.100 0.073 0.000 0.906 136 R CB 0.384 30.714 30.300 0.049 0.000 1.259 136 R HN 1.186 nan 8.270 nan 0.000 0.457 137 A N 0.901 123.754 122.820 0.055 0.000 2.310 137 A HA 0.663 4.983 4.320 -0.000 0.000 0.299 137 A C -0.584 177.053 177.584 0.088 0.000 1.147 137 A CA -0.655 51.413 52.037 0.052 0.000 0.818 137 A CB 1.275 20.297 19.000 0.036 0.000 1.096 137 A HN 0.346 nan 8.150 nan 0.000 0.495 138 V N 3.258 123.225 119.914 0.088 0.000 2.914 138 V HA 0.371 4.491 4.120 -0.000 0.000 0.314 138 V C -1.803 174.328 176.094 0.062 0.000 1.084 138 V CA -1.059 61.299 62.300 0.096 0.000 0.963 138 V CB 2.207 34.074 31.823 0.072 0.000 1.025 138 V HN 0.819 nan 8.190 nan 0.000 0.432 139 P HA 0.041 nan 4.420 nan 0.000 0.220 139 P C 0.145 177.452 177.300 0.012 0.000 1.152 139 P CA 0.848 63.969 63.100 0.036 0.000 0.812 139 P CB 0.389 32.112 31.700 0.039 0.000 0.792 140 S N -2.316 113.372 115.700 -0.020 0.000 2.588 140 S HA 0.334 4.804 4.470 -0.000 0.000 0.275 140 S C 0.746 175.352 174.600 0.009 0.000 1.130 140 S CA -0.709 57.483 58.200 -0.013 0.000 0.855 140 S CB 0.405 63.585 63.200 -0.034 0.000 1.116 140 S HN -0.176 nan 8.310 nan 0.000 0.472 141 L N 1.976 123.234 121.223 0.057 0.000 2.081 141 L HA 0.025 4.365 4.340 -0.000 0.000 0.212 141 L C -1.188 175.799 176.870 0.196 0.000 1.080 141 L CA 0.921 55.870 54.840 0.182 0.000 0.754 141 L CB -1.558 40.588 42.059 0.145 0.000 0.893 141 L HN 0.522 nan 8.230 nan 0.000 0.433 145 T N -3.055 111.287 114.554 -0.353 0.000 2.929 145 T HA -0.140 4.210 4.350 -0.000 0.000 0.271 145 T C 1.426 175.837 174.700 -0.482 0.000 1.085 145 T CA 1.364 63.235 62.100 -0.381 0.000 1.125 145 T CB -0.353 68.279 68.868 -0.393 0.000 0.874 145 T HN 0.511 nan 8.240 nan 0.000 0.494 146 Y N 2.182 122.154 120.300 -0.548 0.000 2.181 146 Y HA 0.175 4.724 4.550 -0.000 0.000 0.288 146 Y C 3.035 178.475 175.900 -0.766 0.000 1.146 146 Y CA 0.466 58.006 58.100 -0.933 0.000 1.164 146 Y CB -1.143 36.125 38.460 -1.987 0.000 0.982 146 Y HN 0.343 nan 8.280 nan 0.000 0.515 147 A N 0.194 122.792 122.820 -0.369 0.000 1.873 147 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 147 A C 2.469 180.039 177.584 -0.023 0.000 1.186 147 A CA 1.717 53.758 52.037 0.006 0.000 0.616 147 A CB -1.269 17.827 19.000 0.159 0.000 0.823 147 A HN 0.389 nan 8.150 nan 0.000 0.442 148 A N -0.141 122.633 122.820 -0.077 0.000 1.933 148 A HA 0.163 4.483 4.320 -0.000 0.000 0.218 148 A C 2.366 179.917 177.584 -0.056 0.000 1.175 148 A CA 1.941 53.945 52.037 -0.055 0.000 0.628 148 A CB -0.870 18.089 19.000 -0.068 0.000 0.814 148 A HN 1.105 nan 8.150 nan 0.000 0.444 149 A N -1.655 121.107 122.820 -0.097 0.000 2.168 149 A HA 0.361 4.681 4.320 -0.000 0.000 0.215 149 A C 1.874 179.438 177.584 -0.033 0.000 1.152 149 A CA 1.334 53.325 52.037 -0.076 0.000 0.716 149 A CB -1.061 17.871 19.000 -0.112 0.000 0.794 149 A HN 1.960 nan 8.150 nan 0.000 0.465 150 G N -1.238 107.555 108.800 -0.011 0.000 2.176 150 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.252 150 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.252 150 G C 0.110 175.048 174.900 0.063 0.000 1.024 150 G CA 0.137 45.260 45.100 0.037 0.000 0.755 150 G HN 0.787 nan 8.290 nan 0.000 0.507 151 V N 2.587 122.531 119.914 0.050 0.000 2.521 151 V HA 0.282 4.402 4.120 -0.000 0.000 0.286 151 V C -0.909 175.354 176.094 0.281 0.000 1.034 151 V CA -0.910 61.457 62.300 0.111 0.000 1.045 151 V CB 0.964 32.795 31.823 0.013 0.000 0.974 151 V HN 0.316 nan 8.190 nan 0.000 0.480 152 P HA 0.090 nan 4.420 nan 0.000 0.263 152 P C -2.015 175.428 177.300 0.239 0.000 1.195 152 P CA -1.161 62.048 63.100 0.182 0.000 0.762 152 P CB 0.480 32.236 31.700 0.094 0.000 0.799 153 P HA -0.078 nan 4.420 nan 0.000 0.217 153 P C 0.575 177.695 177.300 -0.299 0.000 1.151 153 P CA 1.389 64.312 63.100 -0.296 0.000 0.828 153 P CB 0.122 31.620 31.700 -0.336 0.000 0.788 154 T N -3.328 111.114 114.554 -0.186 0.000 2.950 154 T HA 0.593 4.942 4.350 -0.000 0.000 0.288 154 T C -2.794 171.814 174.700 -0.154 0.000 1.035 154 T CA -2.377 59.589 62.100 -0.223 0.000 1.028 154 T CB 0.433 69.175 68.868 -0.211 0.000 1.109 154 T HN -0.214 nan 8.240 nan 0.000 0.514 155 P HA 0.419 nan 4.420 nan 0.000 0.264 155 P C -1.069 175.836 177.300 -0.659 0.000 1.193 155 P CA -0.137 62.697 63.100 -0.442 0.000 0.763 155 P CB 0.163 31.601 31.700 -0.436 0.000 0.810 156 A N 3.256 125.655 122.820 -0.702 0.000 2.350 156 A HA 0.743 5.062 4.320 -0.000 0.000 0.324 156 A C -1.127 176.035 177.584 -0.704 0.000 1.118 156 A CA -0.477 51.208 52.037 -0.587 0.000 0.783 156 A CB 0.568 19.336 19.000 -0.387 0.000 1.236 156 A HN 0.382 nan 8.150 nan 0.000 0.457 157 F N 1.498 121.400 119.950 -0.081 0.000 2.477 157 F HA 0.539 5.065 4.527 -0.001 0.000 0.335 157 F C -0.194 175.581 175.800 -0.041 0.000 1.130 157 F CA -0.460 57.513 58.000 -0.045 0.000 0.948 157 F CB 1.780 40.762 39.000 -0.031 0.000 1.154 157 F HN 0.322 nan 8.300 nan 0.000 0.439 158 L N 3.582 124.902 121.223 0.162 0.000 2.313 158 L HA 0.865 5.205 4.340 -0.000 0.000 0.283 158 L C -0.334 176.727 176.870 0.318 0.000 1.013 158 L CA -0.768 54.139 54.840 0.112 0.000 0.816 158 L CB 1.695 43.687 42.059 -0.112 0.000 1.236 158 L HN 0.784 nan 8.230 nan 0.000 0.419 159 A N 2.334 125.326 122.820 0.287 0.000 2.414 159 A HA 0.825 5.145 4.320 -0.000 0.000 0.306 159 A C -0.088 177.627 177.584 0.218 0.000 1.054 159 A CA -0.338 51.837 52.037 0.230 0.000 0.724 159 A CB 1.616 20.665 19.000 0.080 0.000 1.267 159 A HN 0.721 nan 8.150 nan 0.000 0.418 160 G N -0.714 108.079 108.800 -0.013 0.000 2.547 160 G HA2 0.491 4.450 3.960 -0.000 0.000 0.291 160 G HA3 0.491 4.450 3.960 -0.000 0.000 0.291 160 G C 0.678 175.546 174.900 -0.053 0.000 1.211 160 G CA 0.487 45.505 45.100 -0.136 0.000 0.950 160 G HN 1.118 nan 8.290 nan 0.000 0.504 161 E N -1.407 118.773 120.200 -0.033 0.000 2.427 161 E HA 0.043 4.392 4.350 -0.000 0.000 0.196 161 E C 2.103 178.734 176.600 0.052 0.000 1.028 161 E CA 1.456 57.904 56.400 0.081 0.000 0.864 161 E CB -0.231 29.581 29.700 0.187 0.000 0.813 161 E HN 0.733 nan 8.360 nan 0.000 0.514 162 S N -3.331 112.364 115.700 -0.009 0.000 2.559 162 S HA 0.516 4.986 4.470 -0.000 0.000 0.226 162 S C 1.628 176.204 174.600 -0.040 0.000 1.000 162 S CA 0.676 58.866 58.200 -0.017 0.000 0.948 162 S CB 0.848 64.034 63.200 -0.023 0.000 0.870 162 S HN 1.312 nan 8.310 nan 0.000 0.497 163 G N 0.797 109.562 108.800 -0.059 0.000 2.425 163 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.177 163 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.177 163 G C -0.246 174.599 174.900 -0.091 0.000 0.999 163 G CA -0.266 44.795 45.100 -0.064 0.000 0.723 163 G HN 0.371 nan 8.290 nan 0.000 0.491 164 L N 2.087 123.221 121.223 -0.150 0.000 2.410 164 L HA 0.622 4.962 4.340 -0.000 0.000 0.273 164 L C -0.156 176.624 176.870 -0.150 0.000 1.144 164 L CA 0.171 54.877 54.840 -0.223 0.000 0.863 164 L CB 0.744 42.529 42.059 -0.458 0.000 1.140 164 L HN 0.384 nan 8.230 nan 0.000 0.463 165 C N 6.201 125.460 119.300 -0.068 0.000 2.505 165 C HA 0.651 5.110 4.460 -0.000 0.000 0.342 165 C C -0.439 174.617 174.990 0.109 0.000 1.121 165 C CA -0.524 58.522 59.018 0.047 0.000 1.306 165 C CB 0.902 28.657 27.740 0.026 0.000 1.897 165 C HN 0.637 nan 8.230 nan 0.000 0.446 166 V N 5.390 125.435 119.914 0.219 0.000 2.581 166 V HA 0.603 4.723 4.120 -0.000 0.000 0.303 166 V C -0.153 176.046 176.094 0.175 0.000 1.041 166 V CA -0.403 62.016 62.300 0.198 0.000 0.907 166 V CB 1.814 33.803 31.823 0.276 0.000 0.994 166 V HN 0.862 nan 8.190 nan 0.000 0.442 167 E N 2.669 122.932 120.200 0.105 0.000 2.199 167 E HA 0.645 4.995 4.350 -0.000 0.000 0.269 167 E C -1.956 174.591 176.600 -0.089 0.000 0.899 167 E CA -0.770 55.630 56.400 0.001 0.000 0.772 167 E CB 2.215 31.956 29.700 0.068 0.000 1.155 167 E HN 0.506 nan 8.360 nan 0.000 0.408 168 L N 3.089 124.192 121.223 -0.200 0.000 2.385 168 L HA 0.726 5.066 4.340 -0.000 0.000 0.273 168 L C -0.758 175.988 176.870 -0.206 0.000 0.990 168 L CA -0.217 54.522 54.840 -0.167 0.000 0.821 168 L CB 1.968 43.930 42.059 -0.161 0.000 1.279 168 L HN 0.556 nan 8.230 nan 0.000 0.412 169 G N 3.631 112.346 108.800 -0.142 0.000 2.542 169 G HA2 0.664 4.624 3.960 -0.000 0.000 0.311 169 G HA3 0.664 4.624 3.960 -0.000 0.000 0.311 169 G C -1.954 172.888 174.900 -0.095 0.000 1.298 169 G CA -0.517 44.507 45.100 -0.128 0.000 0.973 169 G HN 0.495 nan 8.290 nan 0.000 0.487 170 V N 0.665 120.526 119.914 -0.088 0.000 2.623 170 V HA 0.920 5.040 4.120 -0.000 0.000 0.304 170 V C 0.365 176.433 176.094 -0.045 0.000 1.054 170 V CA -0.604 61.657 62.300 -0.065 0.000 0.882 170 V CB 0.795 32.574 31.823 -0.073 0.000 1.002 170 V HN 1.282 nan 8.190 nan 0.000 0.424 174 P HA 0.635 nan 4.420 nan 0.000 0.287 174 P C -2.248 175.053 177.300 0.002 0.000 1.292 174 P CA -0.752 62.350 63.100 0.003 0.000 0.879 174 P CB 0.339 32.042 31.700 0.004 0.000 1.214 181 E N -0.286 119.914 120.200 -0.000 0.000 2.568 181 E HA 0.786 5.136 4.350 -0.000 0.000 0.242 181 E C 0.356 176.959 176.600 0.005 0.000 0.945 181 E CA 0.130 56.531 56.400 0.001 0.000 0.918 181 E CB 0.303 30.002 29.700 -0.003 0.000 1.386 181 E HN 1.850 nan 8.360 nan 0.000 0.426 182 D N -0.550 119.854 120.400 0.008 0.000 2.304 182 D HA 0.426 5.066 4.640 -0.000 0.000 0.247 182 D C 0.913 177.224 176.300 0.018 0.000 1.089 182 D CA 0.173 54.184 54.000 0.019 0.000 0.910 182 D CB 0.808 41.623 40.800 0.026 0.000 1.199 182 D HN 0.761 nan 8.370 nan 0.000 0.426 183 I N 0.254 120.841 120.570 0.028 0.000 2.335 183 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 183 I C 2.303 178.427 176.117 0.011 0.000 1.129 183 I CA 1.777 63.087 61.300 0.016 0.000 1.402 183 I CB 0.138 38.154 38.000 0.027 0.000 1.069 183 I HN 0.488 nan 8.210 nan 0.000 0.424 184 S N 0.092 115.826 115.700 0.056 0.000 2.368 184 S HA -0.187 4.282 4.470 -0.000 0.000 0.225 184 S C 1.853 176.455 174.600 0.002 0.000 1.030 184 S CA 2.013 60.252 58.200 0.065 0.000 0.999 184 S CB -0.646 62.668 63.200 0.191 0.000 0.844 184 S HN 0.525 nan 8.310 nan 0.000 0.459 185 T N 2.336 116.895 114.554 0.008 0.000 2.777 185 T HA -0.037 4.313 4.350 -0.000 0.000 0.266 185 T C 1.990 176.673 174.700 -0.029 0.000 1.040 185 T CA 1.199 63.292 62.100 -0.012 0.000 1.141 185 T CB -0.454 68.410 68.868 -0.007 0.000 0.868 185 T HN 0.190 nan 8.240 nan 0.000 0.444 186 V N 1.231 121.128 119.914 -0.028 0.000 2.343 186 V HA -0.143 3.977 4.120 -0.000 0.000 0.247 186 V C 2.656 178.714 176.094 -0.059 0.000 1.051 186 V CA 1.289 63.567 62.300 -0.037 0.000 1.036 186 V CB -0.719 31.086 31.823 -0.030 0.000 0.654 186 V HN 0.303 nan 8.190 nan 0.000 0.451 187 V N -0.129 119.738 119.914 -0.079 0.000 2.343 187 V HA -0.288 3.831 4.120 -0.000 0.000 0.247 187 V C 2.465 178.481 176.094 -0.129 0.000 1.051 187 V CA 2.351 64.577 62.300 -0.123 0.000 1.036 187 V CB -0.520 31.196 31.823 -0.179 0.000 0.654 187 V HN 0.662 nan 8.190 nan 0.000 0.451 188 E N -0.312 119.821 120.200 -0.112 0.000 2.106 188 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 188 E C 1.343 177.897 176.600 -0.077 0.000 0.984 188 E CA 0.546 56.886 56.400 -0.100 0.000 0.806 188 E CB 0.105 29.762 29.700 -0.071 0.000 0.750 188 E HN 0.695 nan 8.360 nan 0.000 0.458 192 R N 1.244 121.676 120.500 -0.114 0.000 2.073 192 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 192 R C -0.866 175.384 176.300 -0.083 0.000 1.134 192 R CA 1.807 57.852 56.100 -0.092 0.000 0.952 192 R CB -1.152 29.115 30.300 -0.055 0.000 0.850 192 R HN 0.300 nan 8.270 nan 0.000 0.433 193 P HA -0.114 nan 4.420 nan 0.000 0.218 193 P C 1.121 178.392 177.300 -0.048 0.000 1.149 193 P CA 1.171 64.246 63.100 -0.042 0.000 0.817 193 P CB -0.023 31.659 31.700 -0.031 0.000 0.785 194 I N -1.300 119.216 120.570 -0.090 0.000 2.286 194 I HA -0.216 3.953 4.170 -0.000 0.000 0.248 194 I C 2.070 178.085 176.117 -0.170 0.000 1.115 194 I CA 1.290 62.532 61.300 -0.097 0.000 1.392 194 I CB -0.554 37.358 38.000 -0.147 0.000 1.065 194 I HN -0.071 nan 8.210 nan 0.000 0.418 195 L N 0.333 121.377 121.223 -0.298 0.000 2.275 195 L HA -0.136 4.204 4.340 -0.000 0.000 0.215 195 L C 2.577 179.441 176.870 -0.009 0.000 1.119 195 L CA 1.546 56.185 54.840 -0.333 0.000 0.790 195 L CB -0.894 40.991 42.059 -0.290 0.000 0.919 195 L HN 0.421 nan 8.230 nan 0.000 0.443 196 T N -3.699 110.862 114.554 0.013 0.000 3.160 196 T HA -0.087 4.263 4.350 -0.000 0.000 0.257 196 T C 0.766 175.523 174.700 0.094 0.000 1.147 196 T CA -0.132 62.005 62.100 0.062 0.000 1.064 196 T CB -0.703 68.187 68.868 0.037 0.000 0.949 196 T HN 0.226 nan 8.240 nan 0.000 0.526 197 N N 2.225 121.002 118.700 0.130 0.000 2.492 197 N HA 0.150 4.890 4.740 -0.000 0.000 0.260 197 N C -1.783 173.816 175.510 0.149 0.000 1.215 197 N CA -1.553 51.585 53.050 0.146 0.000 0.923 197 N CB 0.995 39.607 38.487 0.209 0.000 1.092 197 N HN -0.127 nan 8.380 nan 0.000 0.448 198 P HA -0.184 nan 4.420 nan 0.000 0.217 198 P C 0.704 178.033 177.300 0.048 0.000 1.148 198 P CA 1.150 64.292 63.100 0.070 0.000 0.828 198 P CB 0.189 31.915 31.700 0.043 0.000 0.783 199 Q N -2.107 117.699 119.800 0.010 0.000 2.291 199 Q HA -0.062 4.278 4.340 -0.000 0.000 0.205 199 Q C 1.876 177.752 176.000 -0.207 0.000 0.970 199 Q CA 1.314 57.050 55.803 -0.112 0.000 0.876 199 Q CB -0.662 27.962 28.738 -0.191 0.000 0.935 199 Q HN 0.409 nan 8.270 nan 0.000 0.455 200 F N -0.397 119.534 119.950 -0.032 0.000 2.446 200 F HA 0.186 4.713 4.527 -0.000 0.000 0.292 200 F C 1.415 177.178 175.800 -0.062 0.000 1.096 200 F CA 0.649 58.597 58.000 -0.087 0.000 1.438 200 F CB 0.324 39.276 39.000 -0.080 0.000 1.107 200 F HN 0.189 nan 8.300 nan 0.000 0.546 201 G N 0.980 109.909 108.800 0.216 0.000 2.256 201 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.272 201 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.272 201 G C 0.369 175.483 174.900 0.355 0.000 1.076 201 G CA 0.380 45.627 45.100 0.245 0.000 0.882 201 G HN 0.247 nan 8.290 nan 0.000 0.497 202 Q N -4.269 115.695 119.800 0.274 0.000 2.311 202 Q HA -0.252 4.087 4.340 -0.000 0.000 0.178 202 Q C 0.567 176.767 176.000 0.334 0.000 0.596 202 Q CA 2.674 58.627 55.803 0.251 0.000 1.377 202 Q CB -2.219 26.642 28.738 0.206 0.000 1.372 202 Q HN 1.822 nan 8.270 nan 0.000 0.896 203 F N -2.708 117.311 119.950 0.116 0.000 2.754 203 F HA 0.882 5.408 4.527 -0.000 0.000 0.320 203 F C 0.140 176.067 175.800 0.212 0.000 1.156 203 F CA -0.404 57.667 58.000 0.118 0.000 0.950 203 F CB 1.041 40.105 39.000 0.107 0.000 1.388 203 F HN 0.040 nan 8.300 nan 0.000 0.485 204 G N -0.928 107.888 108.800 0.027 0.000 2.338 204 G HA2 0.531 4.491 3.960 -0.000 0.000 0.295 204 G HA3 0.531 4.491 3.960 -0.000 0.000 0.295 204 G C -1.334 173.640 174.900 0.122 0.000 1.461 204 G CA -0.230 44.859 45.100 -0.018 0.000 0.817 204 G HN 1.227 nan 8.290 nan 0.000 0.556 205 G N -1.208 107.604 108.800 0.019 0.000 2.444 205 G HA2 0.662 4.622 3.960 -0.000 0.000 0.268 205 G HA3 0.662 4.622 3.960 -0.000 0.000 0.268 205 G C -0.876 173.999 174.900 -0.041 0.000 1.203 205 G CA -0.220 44.806 45.100 -0.122 0.000 0.835 205 G HN 1.289 nan 8.290 nan 0.000 0.543 206 L N 1.716 122.905 121.223 -0.057 0.000 2.410 206 L HA 0.870 5.210 4.340 -0.000 0.000 0.270 206 L C -0.060 176.803 176.870 -0.012 0.000 0.983 206 L CA -0.456 54.364 54.840 -0.032 0.000 0.822 206 L CB 1.750 43.775 42.059 -0.058 0.000 1.285 206 L HN 0.849 nan 8.230 nan 0.000 0.409 213 P HA -0.009 nan 4.420 nan 0.000 0.216 213 P C 1.635 178.956 177.300 0.036 0.000 1.150 213 P CA 2.262 65.400 63.100 0.065 0.000 0.837 213 P CB -0.196 31.548 31.700 0.074 0.000 0.786 214 A N -0.438 122.404 122.820 0.036 0.000 1.898 214 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 214 A C 2.392 179.989 177.584 0.020 0.000 1.181 214 A CA 1.863 53.914 52.037 0.024 0.000 0.620 214 A CB -1.327 17.688 19.000 0.024 0.000 0.819 214 A HN 0.137 nan 8.150 nan 0.000 0.442 215 Q N -0.245 119.574 119.800 0.032 0.000 2.172 215 Q HA 0.002 4.342 4.340 -0.000 0.000 0.200 215 Q C 1.843 177.859 176.000 0.026 0.000 0.964 215 Q CA 1.100 56.921 55.803 0.030 0.000 0.855 215 Q CB -0.447 28.319 28.738 0.047 0.000 0.918 215 Q HN 0.607 nan 8.270 nan 0.000 0.444 216 L N -0.429 120.815 121.223 0.035 0.000 1.990 216 L HA -0.211 4.128 4.340 -0.000 0.000 0.213 216 L C 2.080 178.947 176.870 -0.004 0.000 1.072 216 L CA 1.853 56.711 54.840 0.030 0.000 0.755 216 L CB -1.157 40.912 42.059 0.017 0.000 0.889 216 L HN 0.546 nan 8.230 nan 0.000 0.432 217 G N -0.862 107.930 108.800 -0.013 0.000 2.514 217 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 217 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 217 G C 1.456 176.334 174.900 -0.037 0.000 1.198 217 G CA 0.876 45.961 45.100 -0.026 0.000 0.780 217 G HN 0.538 nan 8.290 nan 0.000 0.565 218 G N 0.909 109.691 108.800 -0.031 0.000 2.418 218 G HA2 0.072 4.032 3.960 -0.000 0.000 0.217 218 G HA3 0.072 4.032 3.960 -0.000 0.000 0.217 218 G C 2.051 176.907 174.900 -0.074 0.000 1.158 218 G CA 1.514 46.588 45.100 -0.044 0.000 0.771 218 G HN 0.738 nan 8.290 nan 0.000 0.545 219 A N -0.628 122.148 122.820 -0.073 0.000 2.070 219 A HA 0.221 4.541 4.320 -0.000 0.000 0.220 219 A C 1.091 178.534 177.584 -0.236 0.000 1.159 219 A CA 0.763 52.719 52.037 -0.134 0.000 0.656 219 A CB -0.052 18.924 19.000 -0.040 0.000 0.800 219 A HN 0.298 nan 8.150 nan 0.000 0.453 220 L N 0.513 121.643 121.223 -0.154 0.000 2.599 220 L HA 0.311 4.651 4.340 -0.000 0.000 0.241 220 L C -1.727 175.071 176.870 -0.121 0.000 1.207 220 L CA -1.832 52.906 54.840 -0.170 0.000 0.987 220 L CB 1.264 43.271 42.059 -0.087 0.000 1.318 220 L HN 0.093 nan 8.230 nan 0.000 0.458 221 P HA -0.031 nan 4.420 nan 0.000 0.224 221 P C 0.448 177.702 177.300 -0.077 0.000 1.157 221 P CA 0.569 63.617 63.100 -0.088 0.000 0.799 221 P CB 0.697 32.346 31.700 -0.084 0.000 0.809 222 V N 2.487 122.346 119.914 -0.092 0.000 2.339 222 V HA 0.209 4.328 4.120 -0.000 0.000 0.261 222 V C 0.798 176.861 176.094 -0.051 0.000 1.058 222 V CA -0.172 62.088 62.300 -0.068 0.000 0.897 222 V CB -0.190 31.592 31.823 -0.069 0.000 1.052 222 V HN 0.063 nan 8.190 nan 0.000 0.480 223 R N 2.536 123.010 120.500 -0.043 0.000 2.902 223 R HA 0.736 5.076 4.340 -0.000 0.000 0.258 223 R C 1.098 177.377 176.300 -0.036 0.000 1.071 223 R CA -0.416 55.666 56.100 -0.030 0.000 1.024 223 R CB 1.474 31.755 30.300 -0.032 0.000 1.184 223 R HN 0.770 nan 8.270 nan 0.000 0.492 224 G N 0.022 108.806 108.800 -0.028 0.000 2.155 224 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.257 224 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.257 224 G C 0.883 175.732 174.900 -0.085 0.000 0.983 224 G CA 0.958 46.033 45.100 -0.041 0.000 0.676 224 G HN 0.743 nan 8.290 nan 0.000 0.528 225 T N -1.836 112.677 114.554 -0.068 0.000 2.915 225 T HA 0.112 4.462 4.350 -0.000 0.000 0.269 225 T C 2.307 176.843 174.700 -0.273 0.000 1.071 225 T CA 1.424 63.472 62.100 -0.087 0.000 1.132 225 T CB 0.086 69.033 68.868 0.133 0.000 0.878 225 T HN 0.553 nan 8.240 nan 0.000 0.479 226 L N 1.613 122.537 121.223 -0.498 0.000 2.049 226 L HA -0.035 4.304 4.340 -0.000 0.000 0.203 226 L C 2.897 179.546 176.870 -0.368 0.000 1.074 226 L CA 1.609 55.858 54.840 -0.986 0.000 0.749 226 L CB -0.431 41.142 42.059 -0.811 0.000 0.907 226 L HN 0.479 nan 8.230 nan 0.000 0.439 227 S N -0.669 114.962 115.700 -0.115 0.000 2.402 227 S HA -0.250 4.220 4.470 -0.000 0.000 0.229 227 S C 2.093 176.662 174.600 -0.051 0.000 1.021 227 S CA 1.035 59.225 58.200 -0.017 0.000 0.974 227 S CB -0.579 62.624 63.200 0.004 0.000 0.800 227 S HN 0.463 nan 8.310 nan 0.000 0.484 228 R N 1.561 122.008 120.500 -0.087 0.000 2.081 228 R HA -0.020 4.320 4.340 -0.000 0.000 0.235 228 R C 2.422 178.774 176.300 0.087 0.000 1.131 228 R CA 1.337 57.399 56.100 -0.063 0.000 0.960 228 R CB -0.753 29.401 30.300 -0.243 0.000 0.856 228 R HN 0.519 nan 8.270 nan 0.000 0.436 229 A N 1.048 123.900 122.820 0.052 0.000 1.898 229 A HA -0.137 4.182 4.320 -0.000 0.000 0.216 229 A C 2.016 179.726 177.584 0.211 0.000 1.181 229 A CA 1.033 53.245 52.037 0.292 0.000 0.620 229 A CB -0.547 18.598 19.000 0.241 0.000 0.819 229 A HN 0.372 nan 8.150 nan 0.000 0.442 230 L N 0.014 121.288 121.223 0.085 0.000 2.046 230 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 230 L C 2.257 179.179 176.870 0.087 0.000 1.077 230 L CA 2.549 57.435 54.840 0.076 0.000 0.747 230 L CB -0.582 41.507 42.059 0.049 0.000 0.896 230 L HN 0.445 nan 8.230 nan 0.000 0.432 231 K N -0.909 119.550 120.400 0.098 0.000 2.032 231 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 231 K C 2.159 178.891 176.600 0.221 0.000 1.048 231 K CA 2.028 58.398 56.287 0.140 0.000 0.927 231 K CB -0.364 32.219 32.500 0.138 0.000 0.712 231 K HN 0.332 nan 8.250 nan 0.000 0.441 232 L N 0.547 121.938 121.223 0.280 0.000 2.027 232 L HA -0.010 4.329 4.340 -0.000 0.000 0.206 232 L C 2.151 179.005 176.870 -0.026 0.000 1.074 232 L CA 2.302 57.242 54.840 0.165 0.000 0.745 232 L CB -1.043 41.186 42.059 0.284 0.000 0.898 232 L HN 0.264 nan 8.230 nan 0.000 0.433 233 G N -0.692 108.144 108.800 0.060 0.000 2.440 233 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.218 233 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.218 233 G C 1.757 176.648 174.900 -0.015 0.000 1.154 233 G CA 0.927 46.038 45.100 0.019 0.000 0.767 233 G HN 0.414 nan 8.290 nan 0.000 0.552 234 R N 0.412 120.915 120.500 0.005 0.000 2.081 234 R HA 0.051 4.391 4.340 -0.000 0.000 0.235 234 R C 3.066 179.340 176.300 -0.043 0.000 1.131 234 R CA 1.121 57.220 56.100 -0.002 0.000 0.960 234 R CB -0.391 29.923 30.300 0.022 0.000 0.856 234 R HN 0.346 nan 8.270 nan 0.000 0.436 235 A N 1.214 123.973 122.820 -0.101 0.000 1.908 235 A HA -0.153 4.166 4.320 -0.000 0.000 0.218 235 A C 2.166 179.618 177.584 -0.220 0.000 1.181 235 A CA 1.268 53.166 52.037 -0.232 0.000 0.627 235 A CB -0.556 18.025 19.000 -0.698 0.000 0.818 235 A HN 0.184 nan 8.150 nan 0.000 0.445 236 L N -1.116 119.991 121.223 -0.195 0.000 2.056 236 L HA -0.223 4.117 4.340 -0.000 0.000 0.207 236 L C 2.891 179.751 176.870 -0.017 0.000 1.078 236 L CA 1.810 56.600 54.840 -0.084 0.000 0.749 236 L CB -0.476 41.551 42.059 -0.054 0.000 0.901 236 L HN 0.578 nan 8.230 nan 0.000 0.433 237 Q N -0.188 119.590 119.800 -0.036 0.000 2.224 237 Q HA -0.184 4.156 4.340 -0.000 0.000 0.203 237 Q C 0.809 176.800 176.000 -0.016 0.000 0.970 237 Q CA 1.178 56.966 55.803 -0.025 0.000 0.865 237 Q CB 0.228 28.953 28.738 -0.022 0.000 0.922 237 Q HN 0.459 nan 8.270 nan 0.000 0.445 238 D N -0.632 119.755 120.400 -0.021 0.000 2.319 238 D HA 0.090 4.730 4.640 -0.000 0.000 0.230 238 D C 0.565 176.860 176.300 -0.009 0.000 1.094 238 D CA 0.783 54.775 54.000 -0.012 0.000 0.856 238 D CB 0.259 41.052 40.800 -0.010 0.000 0.915 238 D HN 0.478 nan 8.370 nan 0.000 0.517 239 G N 1.888 110.688 108.800 0.000 0.000 2.225 239 G HA2 -0.384 3.575 3.960 -0.000 0.000 0.267 239 G HA3 -0.384 3.575 3.960 -0.000 0.000 0.267 239 G C 1.129 176.020 174.900 -0.015 0.000 1.024 239 G CA 0.441 45.552 45.100 0.019 0.000 0.784 239 G HN 0.342 nan 8.290 nan 0.000 0.507 240 K N -1.155 119.211 120.400 -0.058 0.000 2.296 240 K HA 0.271 4.591 4.320 -0.000 0.000 0.200 240 K C 0.922 177.454 176.600 -0.113 0.000 1.048 240 K CA 1.119 57.362 56.287 -0.072 0.000 0.966 240 K CB 0.617 33.066 32.500 -0.084 0.000 0.754 240 K HN 0.579 nan 8.250 nan 0.000 0.466 241 V N 1.353 121.166 119.914 -0.168 0.000 2.462 241 V HA 0.201 4.320 4.120 -0.000 0.000 0.288 241 V C -0.618 175.354 176.094 -0.203 0.000 1.020 241 V CA -0.550 61.626 62.300 -0.207 0.000 0.857 241 V CB 1.296 32.919 31.823 -0.333 0.000 1.013 241 V HN 0.062 nan 8.190 nan 0.000 0.431 242 K N 3.512 123.829 120.400 -0.137 0.000 2.373 242 K HA 0.269 4.588 4.320 -0.000 0.000 0.200 242 K C 0.376 177.041 176.600 0.109 0.000 1.054 242 K CA 0.591 56.815 56.287 -0.105 0.000 1.065 242 K CB 1.047 33.550 32.500 0.003 0.000 0.886 242 K HN 0.804 nan 8.250 nan 0.000 0.546 243 T N -3.646 110.876 114.554 -0.053 0.000 2.906 243 T HA 0.529 4.879 4.350 -0.000 0.000 0.295 243 T C 0.993 175.301 174.700 -0.652 0.000 1.075 243 T CA -0.652 61.391 62.100 -0.095 0.000 1.005 243 T CB 2.010 70.835 68.868 -0.072 0.000 1.136 243 T HN -0.080 nan 8.240 nan 0.000 0.498 244 A N 0.331 122.850 122.820 -0.502 0.000 1.933 244 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 244 A C 2.150 179.500 177.584 -0.389 0.000 1.175 244 A CA 1.978 53.665 52.037 -0.584 0.000 0.628 244 A CB -1.036 17.872 19.000 -0.152 0.000 0.814 244 A HN 1.025 nan 8.150 nan 0.000 0.444 245 E N 0.189 120.245 120.200 -0.240 0.000 2.051 245 E HA -0.000 4.349 4.350 -0.000 0.000 0.192 245 E C 1.323 177.821 176.600 -0.172 0.000 0.991 245 E CA 0.606 56.913 56.400 -0.155 0.000 0.799 245 E CB -0.265 29.376 29.700 -0.098 0.000 0.748 245 E HN 0.606 nan 8.360 nan 0.000 0.449 249 D N 0.629 121.015 120.400 -0.023 0.000 2.097 249 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 249 D C 1.645 177.960 176.300 0.025 0.000 0.984 249 D CA 1.535 55.532 54.000 -0.005 0.000 0.826 249 D CB -0.007 40.786 40.800 -0.012 0.000 0.973 249 D HN 0.236 nan 8.370 nan 0.000 0.460 250 F N 1.035 120.935 119.950 -0.084 0.000 2.095 250 F HA -0.139 4.388 4.527 -0.001 0.000 0.298 250 F C 1.948 177.734 175.800 -0.023 0.000 1.104 250 F CA 1.220 59.184 58.000 -0.061 0.000 1.232 250 F CB -0.252 38.694 39.000 -0.090 0.000 0.987 250 F HN -0.093 nan 8.300 nan 0.000 0.475 251 L N -0.075 121.241 121.223 0.154 0.000 2.079 251 L HA -0.241 4.098 4.340 -0.000 0.000 0.210 251 L C 2.697 179.564 176.870 -0.005 0.000 1.081 251 L CA 1.729 56.641 54.840 0.120 0.000 0.752 251 L CB -0.711 41.457 42.059 0.182 0.000 0.896 251 L HN 0.135 nan 8.230 nan 0.000 0.433 252 R N -0.008 120.476 120.500 -0.027 0.000 2.062 252 R HA -0.050 4.290 4.340 -0.000 0.000 0.226 252 R C 2.539 178.783 176.300 -0.094 0.000 1.125 252 R CA 0.893 56.967 56.100 -0.043 0.000 0.966 252 R CB 0.057 30.341 30.300 -0.027 0.000 0.861 252 R HN 0.263 nan 8.270 nan 0.000 0.433 253 R N -0.110 120.308 120.500 -0.137 0.000 2.073 253 R HA -0.028 4.312 4.340 -0.000 0.000 0.229 253 R C 1.931 178.090 176.300 -0.236 0.000 1.120 253 R CA 0.994 56.998 56.100 -0.159 0.000 0.967 253 R CB -0.017 30.198 30.300 -0.142 0.000 0.862 253 R HN 0.215 nan 8.270 nan 0.000 0.436 254 E N 0.281 120.223 120.200 -0.430 0.000 2.276 254 E HA 0.051 4.400 4.350 -0.000 0.000 0.193 254 E C 1.644 178.042 176.600 -0.336 0.000 0.983 254 E CA 0.698 56.786 56.400 -0.519 0.000 0.861 254 E CB 0.475 29.483 29.700 -1.154 0.000 0.817 254 E HN 0.294 nan 8.360 nan 0.000 0.485 255 L N 0.397 121.469 121.223 -0.250 0.000 2.858 255 L HA 0.177 4.517 4.340 -0.000 0.000 0.251 255 L C 0.022 176.868 176.870 -0.040 0.000 1.149 255 L CA -0.211 54.579 54.840 -0.084 0.000 0.955 255 L CB 0.404 42.495 42.059 0.053 0.000 1.289 255 L HN -0.079 nan 8.230 nan 0.000 0.542 256 D N 1.929 122.293 120.400 -0.059 0.000 2.723 256 D HA -0.219 4.420 4.640 -0.000 0.000 0.236 256 D C -0.434 175.867 176.300 0.001 0.000 1.138 256 D CA 0.781 54.761 54.000 -0.033 0.000 0.676 256 D CB -0.942 39.836 40.800 -0.036 0.000 1.069 256 D HN 0.304 nan 8.370 nan 0.000 0.430 257 I N -0.532 120.055 120.570 0.028 0.000 2.410 257 I HA 0.388 4.557 4.170 -0.000 0.000 0.286 257 I C 0.866 177.019 176.117 0.059 0.000 1.009 257 I CA -0.678 60.663 61.300 0.068 0.000 1.111 257 I CB 1.647 39.739 38.000 0.153 0.000 1.262 257 I HN 0.043 nan 8.210 nan 0.000 0.443 258 K N 5.326 125.751 120.400 0.042 0.000 2.142 258 K HA 0.586 4.906 4.320 -0.000 0.000 0.250 258 K C 0.364 176.989 176.600 0.042 0.000 1.148 258 K CA -0.228 56.077 56.287 0.030 0.000 1.040 258 K CB 0.029 32.537 32.500 0.013 0.000 1.569 258 K HN 0.835 nan 8.250 nan 0.000 0.361 259 G N 0.699 109.535 108.800 0.060 0.000 2.634 259 G HA2 0.432 4.391 3.960 -0.000 0.000 0.255 259 G HA3 0.432 4.391 3.960 -0.000 0.000 0.255 259 G C -0.286 174.638 174.900 0.041 0.000 1.205 259 G CA -0.434 44.707 45.100 0.069 0.000 0.884 259 G HN 0.631 nan 8.290 nan 0.000 0.549 260 K N 0.548 120.971 120.400 0.039 0.000 2.471 260 K HA 0.358 4.678 4.320 -0.000 0.000 0.252 260 K C -0.871 175.752 176.600 0.037 0.000 0.938 260 K CA -0.787 55.516 56.287 0.027 0.000 0.796 260 K CB 1.794 34.304 32.500 0.016 0.000 1.161 260 K HN 0.392 nan 8.250 nan 0.000 0.425 261 L N 7.192 128.435 121.223 0.032 0.000 2.369 261 L HA 0.143 4.483 4.340 -0.000 0.000 0.279 261 L C 0.425 177.331 176.870 0.060 0.000 1.108 261 L CA -0.132 54.736 54.840 0.046 0.000 0.852 261 L CB 0.447 42.519 42.059 0.021 0.000 1.169 261 L HN 0.865 nan 8.230 nan 0.000 0.452 262 L N 6.057 127.337 121.223 0.094 0.000 2.221 262 L HA 0.205 4.544 4.340 -0.000 0.000 0.202 262 L C 0.086 177.094 176.870 0.230 0.000 1.074 262 L CA 0.535 55.447 54.840 0.120 0.000 0.795 262 L CB 0.099 42.215 42.059 0.095 0.000 0.960 262 L HN 0.475 nan 8.230 nan 0.000 0.458 263 F N -0.724 119.253 119.950 0.046 0.000 2.678 263 F HA 0.568 5.095 4.527 -0.000 0.000 0.308 263 F C 0.157 175.998 175.800 0.069 0.000 1.118 263 F CA 0.081 58.113 58.000 0.053 0.000 0.959 263 F CB 1.546 40.582 39.000 0.060 0.000 1.305 263 F HN 0.070 nan 8.300 nan 0.000 0.443 264 G N 3.027 111.566 108.800 -0.436 0.000 2.660 264 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.247 264 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.247 264 G C -3.032 171.795 174.900 -0.123 0.000 1.328 264 G CA -0.958 44.026 45.100 -0.193 0.000 0.884 264 G HN 0.585 nan 8.290 nan 0.000 0.531 265 P HA 0.491 nan 4.420 nan 0.000 0.266 265 P C 0.239 177.535 177.300 -0.007 0.000 1.195 265 P CA 1.184 64.297 63.100 0.022 0.000 0.768 265 P CB 1.052 32.774 31.700 0.037 0.000 0.838 266 A N 1.527 124.386 122.820 0.064 0.000 2.557 266 A HA 0.737 5.057 4.320 -0.000 0.000 0.292 266 A C -0.591 177.047 177.584 0.089 0.000 1.139 266 A CA -0.444 51.644 52.037 0.086 0.000 0.665 266 A CB 0.823 19.942 19.000 0.199 0.000 1.285 266 A HN 0.486 nan 8.150 nan 0.000 0.433 267 T N -0.372 114.230 114.554 0.080 0.000 2.907 267 T HA 0.639 4.988 4.350 -0.000 0.000 0.284 267 T C 0.003 174.718 174.700 0.025 0.000 1.004 267 T CA -0.660 61.462 62.100 0.036 0.000 1.063 267 T CB 0.519 69.400 68.868 0.021 0.000 0.992 267 T HN 0.485 nan 8.240 nan 0.000 0.483 268 L N 1.703 122.907 121.223 -0.031 0.000 2.456 268 L HA 0.655 4.995 4.340 -0.000 0.000 0.257 268 L C 0.911 177.750 176.870 -0.051 0.000 1.162 268 L CA -0.462 54.337 54.840 -0.068 0.000 0.808 268 L CB 0.721 42.690 42.059 -0.150 0.000 1.136 268 L HN 1.069 nan 8.230 nan 0.000 0.466 269 A N 0.725 123.514 122.820 -0.053 0.000 2.261 269 A HA 0.734 5.054 4.320 -0.000 0.000 0.323 269 A C 0.821 178.377 177.584 -0.046 0.000 1.107 269 A CA 0.402 52.417 52.037 -0.036 0.000 0.883 269 A CB 0.780 19.766 19.000 -0.023 0.000 1.251 269 A HN 0.908 nan 8.150 nan 0.000 0.502 270 S N 0.170 115.850 115.700 -0.033 0.000 2.324 270 S HA 0.324 4.794 4.470 -0.000 0.000 0.210 270 S C -0.045 174.541 174.600 -0.022 0.000 1.027 270 S CA 0.924 59.105 58.200 -0.033 0.000 0.945 270 S CB -1.265 61.919 63.200 -0.026 0.000 0.908 270 S HN 0.785 nan 8.310 nan 0.000 0.496 283 K N 0.166 120.466 120.400 -0.167 0.000 2.532 283 K HA 0.842 5.162 4.320 -0.000 0.000 0.265 283 K C -1.650 175.122 176.600 0.286 0.000 0.948 283 K CA -1.071 55.295 56.287 0.131 0.000 0.842 283 K CB 2.829 35.353 32.500 0.040 0.000 1.392 283 K HN 0.242 nan 8.250 nan 0.000 0.436 284 V N 1.768 121.839 119.914 0.261 0.000 2.531 284 V HA 0.379 4.499 4.120 -0.000 0.000 0.301 284 V C -0.850 175.284 176.094 0.067 0.000 1.034 284 V CA -0.815 61.567 62.300 0.137 0.000 0.865 284 V CB 1.789 33.677 31.823 0.108 0.000 0.995 284 V HN 0.628 nan 8.190 nan 0.000 0.424 285 V N 6.150 126.068 119.914 0.007 0.000 2.581 285 V HA 0.641 4.761 4.120 -0.000 0.000 0.303 285 V C -0.583 175.488 176.094 -0.038 0.000 1.041 285 V CA -0.628 61.657 62.300 -0.025 0.000 0.907 285 V CB 1.774 33.583 31.823 -0.023 0.000 0.994 285 V HN 0.640 nan 8.190 nan 0.000 0.442 286 L N 3.724 124.908 121.223 -0.065 0.000 2.381 286 L HA 0.644 4.983 4.340 -0.000 0.000 0.268 286 L C -0.290 176.630 176.870 0.083 0.000 0.997 286 L CA -0.270 54.586 54.840 0.028 0.000 0.818 286 L CB 2.064 44.194 42.059 0.119 0.000 1.310 286 L HN 0.616 nan 8.230 nan 0.000 0.416 287 E N 0.930 121.248 120.200 0.197 0.000 2.224 287 E HA 0.381 4.731 4.350 -0.000 0.000 0.265 287 E C -1.542 175.217 176.600 0.264 0.000 0.878 287 E CA -0.593 55.947 56.400 0.233 0.000 0.759 287 E CB 2.451 32.217 29.700 0.109 0.000 1.164 287 E HN 0.440 nan 8.360 nan 0.000 0.414 288 D N 2.528 123.113 120.400 0.309 0.000 2.438 288 D HA 0.350 4.990 4.640 -0.000 0.000 0.257 288 D C 0.708 177.047 176.300 0.065 0.000 1.148 288 D CA 0.591 54.645 54.000 0.089 0.000 0.902 288 D CB 0.565 41.249 40.800 -0.193 0.000 1.062 288 D HN 0.631 nan 8.370 nan 0.000 0.518 289 G N 4.157 112.988 108.800 0.051 0.000 2.846 289 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.317 289 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.317 289 G C 0.924 175.858 174.900 0.056 0.000 1.210 289 G CA 0.707 45.830 45.100 0.038 0.000 0.972 289 G HN 0.518 nan 8.290 nan 0.000 0.567 290 E N 0.952 121.187 120.200 0.059 0.000 2.431 290 E HA 0.274 4.624 4.350 -0.000 0.000 0.200 290 E C 1.460 178.119 176.600 0.098 0.000 0.995 290 E CA 0.110 56.549 56.400 0.064 0.000 0.915 290 E CB 0.203 29.931 29.700 0.046 0.000 0.930 290 E HN 0.518 nan 8.360 nan 0.000 0.496 291 R N -0.303 120.286 120.500 0.150 0.000 2.500 291 R HA 0.720 5.059 4.340 -0.000 0.000 0.275 291 R C -0.172 176.328 176.300 0.333 0.000 1.051 291 R CA 0.036 56.284 56.100 0.248 0.000 1.088 291 R CB 1.399 31.898 30.300 0.330 0.000 1.063 291 R HN -0.074 nan 8.270 nan 0.000 0.511 292 R N 0.643 121.251 120.500 0.180 0.000 2.621 292 R HA 0.435 4.775 4.340 -0.000 0.000 0.284 292 R C -1.334 174.743 176.300 -0.371 0.000 0.998 292 R CA -0.751 55.323 56.100 -0.043 0.000 0.895 292 R CB 1.107 31.397 30.300 -0.018 0.000 1.195 292 R HN 0.844 nan 8.270 nan 0.000 0.450 293 C N 1.770 120.606 119.300 -0.773 0.000 2.408 293 C HA 0.900 5.360 4.460 -0.000 0.000 0.321 293 C C -0.360 174.450 174.990 -0.300 0.000 1.245 293 C CA 0.063 58.643 59.018 -0.730 0.000 1.523 293 C CB 1.084 27.975 27.740 -1.415 0.000 2.178 293 C HN 0.898 nan 8.230 nan 0.000 0.488 294 T N 5.198 119.698 114.554 -0.091 0.000 2.809 294 T HA 0.476 4.826 4.350 -0.000 0.000 0.284 294 T C -0.603 174.167 174.700 0.117 0.000 0.992 294 T CA -0.352 61.761 62.100 0.023 0.000 0.957 294 T CB 1.404 70.295 68.868 0.040 0.000 0.942 294 T HN 0.561 nan 8.240 nan 0.000 0.439 295 V N 5.050 125.050 119.914 0.143 0.000 2.370 295 V HA 0.412 4.532 4.120 -0.000 0.000 0.279 295 V C -0.077 176.173 176.094 0.259 0.000 1.029 295 V CA -0.754 61.660 62.300 0.190 0.000 0.870 295 V CB 1.023 32.989 31.823 0.237 0.000 0.984 295 V HN 0.729 nan 8.190 nan 0.000 0.451 296 L N 6.787 128.150 121.223 0.233 0.000 2.307 296 L HA 0.649 4.989 4.340 -0.000 0.000 0.282 296 L C -0.579 176.441 176.870 0.249 0.000 1.051 296 L CA -0.533 54.429 54.840 0.203 0.000 0.804 296 L CB 1.084 43.251 42.059 0.179 0.000 1.197 296 L HN 0.788 nan 8.230 nan 0.000 0.431 297 Y N 0.825 121.171 120.300 0.077 0.000 2.625 297 Y HA 0.519 5.068 4.550 -0.001 0.000 0.338 297 Y C -0.172 175.763 175.900 0.058 0.000 1.123 297 Y CA -0.935 57.205 58.100 0.066 0.000 1.046 297 Y CB 1.455 39.958 38.460 0.072 0.000 1.299 297 Y HN 0.354 nan 8.280 nan 0.000 0.464 298 Q N 0.646 120.553 119.800 0.179 0.000 2.389 298 Q HA 0.300 4.640 4.340 -0.000 0.000 0.198 298 Q C 0.485 176.645 176.000 0.267 0.000 0.967 298 Q CA 1.692 57.547 55.803 0.086 0.000 0.863 298 Q CB 0.291 29.079 28.738 0.083 0.000 0.987 298 Q HN 0.856 nan 8.270 nan 0.000 0.557 299 N N -1.244 117.631 118.700 0.291 0.000 2.631 299 N HA 0.086 4.826 4.740 -0.000 0.000 0.255 299 N C -0.529 175.097 175.510 0.194 0.000 1.037 299 N CA 0.167 53.369 53.050 0.255 0.000 0.919 299 N CB 0.418 38.987 38.487 0.136 0.000 1.708 299 N HN 0.011 nan 8.380 nan 0.000 0.530 300 E N 1.278 121.572 120.200 0.155 0.000 2.343 300 E HA 0.315 4.664 4.350 -0.000 0.000 0.269 300 E C -0.516 176.167 176.600 0.138 0.000 1.047 300 E CA -0.016 56.443 56.400 0.099 0.000 0.874 300 E CB 0.984 30.738 29.700 0.090 0.000 1.033 300 E HN -0.039 nan 8.360 nan 0.000 0.409 301 S N 2.228 117.959 115.700 0.052 0.000 2.505 301 S HA 0.177 4.646 4.470 -0.000 0.000 0.276 301 S C 0.722 175.352 174.600 0.050 0.000 1.274 301 S CA -0.302 57.940 58.200 0.070 0.000 1.053 301 S CB 0.241 63.395 63.200 -0.076 0.000 0.919 301 S HN 0.418 nan 8.310 nan 0.000 0.490 302 L N 2.374 123.649 121.223 0.086 0.000 2.609 302 L HA 0.379 4.719 4.340 -0.000 0.000 0.230 302 L C -0.773 176.092 176.870 -0.008 0.000 1.064 302 L CA 0.358 55.231 54.840 0.054 0.000 0.873 302 L CB 0.156 42.277 42.059 0.104 0.000 1.139 302 L HN 0.414 nan 8.230 nan 0.000 0.490 303 L N -0.602 120.622 121.223 0.002 0.000 2.434 303 L HA 0.725 5.065 4.340 -0.000 0.000 0.260 303 L C -0.767 176.053 176.870 -0.084 0.000 0.983 303 L CA -0.349 54.428 54.840 -0.106 0.000 0.820 303 L CB 2.007 44.024 42.059 -0.071 0.000 1.361 303 L HN -0.189 nan 8.230 nan 0.000 0.410 304 A N 1.211 123.887 122.820 -0.241 0.000 2.335 304 A HA 0.818 5.138 4.320 -0.000 0.000 0.304 304 A C -1.982 175.427 177.584 -0.291 0.000 1.118 304 A CA -0.300 51.646 52.037 -0.151 0.000 0.757 304 A CB 0.572 19.503 19.000 -0.115 0.000 1.188 304 A HN 0.630 nan 8.150 nan 0.000 0.460 305 W N 1.156 122.395 121.300 -0.101 0.000 2.632 305 W HA 0.506 5.165 4.660 -0.001 0.000 0.328 305 W C -0.520 175.909 176.519 -0.150 0.000 1.044 305 W CA -0.123 57.152 57.345 -0.117 0.000 1.225 305 W CB 1.909 31.317 29.460 -0.088 0.000 1.396 305 W HN 0.649 nan 8.180 nan 0.000 0.499 306 D N 1.054 121.535 120.400 0.136 0.000 2.349 306 D HA 0.097 4.736 4.640 -0.000 0.000 0.232 306 D C 1.298 177.660 176.300 0.103 0.000 1.071 306 D CA -0.114 53.918 54.000 0.054 0.000 0.832 306 D CB 1.637 42.477 40.800 0.066 0.000 1.086 306 D HN 0.396 nan 8.370 nan 0.000 0.504 307 S N 2.816 118.548 115.700 0.055 0.000 2.444 307 S HA -0.260 4.210 4.470 -0.000 0.000 0.244 307 S C 1.658 176.290 174.600 0.054 0.000 1.025 307 S CA 1.171 59.394 58.200 0.038 0.000 0.995 307 S CB -0.217 62.990 63.200 0.012 0.000 0.781 307 S HN 0.470 nan 8.310 nan 0.000 0.496 308 A N 0.359 123.222 122.820 0.072 0.000 2.238 308 A HA 0.568 4.888 4.320 -0.000 0.000 0.210 308 A C 0.718 178.346 177.584 0.074 0.000 1.179 308 A CA -0.119 51.960 52.037 0.070 0.000 0.827 308 A CB -0.090 18.956 19.000 0.077 0.000 0.856 308 A HN 0.527 nan 8.150 nan 0.000 0.488 309 L N 0.051 121.316 121.223 0.071 0.000 2.346 309 L HA 0.274 4.614 4.340 -0.000 0.000 0.276 309 L C 1.391 178.341 176.870 0.133 0.000 1.006 309 L CA -0.294 54.569 54.840 0.039 0.000 0.817 309 L CB 2.064 44.017 42.059 -0.177 0.000 1.272 309 L HN 0.281 nan 8.230 nan 0.000 0.421 310 S N -0.450 115.369 115.700 0.199 0.000 2.481 310 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 310 S C 0.574 175.450 174.600 0.459 0.000 0.996 310 S CA 0.150 58.528 58.200 0.298 0.000 0.942 310 S CB -0.517 62.823 63.200 0.232 0.000 0.768 310 S HN 0.710 nan 8.310 nan 0.000 0.520 311 H N 0.831 120.054 119.070 0.255 0.000 2.573 311 H HA 0.614 5.170 4.556 -0.000 0.000 0.351 311 H C -3.318 171.858 175.328 -0.253 0.000 1.163 311 H CA -2.818 53.285 56.048 0.091 0.000 1.205 311 H CB 0.651 30.439 29.762 0.044 0.000 1.605 311 H HN -0.010 nan 8.280 nan 0.000 0.525 312 P HA 0.056 nan 4.420 nan 0.000 0.272 312 P C 0.947 177.897 177.300 -0.584 0.000 1.230 312 P CA -0.476 61.902 63.100 -1.204 0.000 0.788 312 P CB 1.842 32.609 31.700 -1.555 0.000 0.949 313 L N 0.253 121.196 121.223 -0.466 0.000 2.109 313 L HA 0.058 4.398 4.340 -0.000 0.000 0.207 313 L C 1.309 178.076 176.870 -0.172 0.000 1.086 313 L CA 1.459 56.166 54.840 -0.223 0.000 0.760 313 L CB -0.390 41.591 42.059 -0.129 0.000 0.910 313 L HN 0.513 nan 8.230 nan 0.000 0.437 314 A N -1.883 120.787 122.820 -0.252 0.000 2.610 314 A HA 0.655 4.974 4.320 -0.000 0.000 0.291 314 A C -0.859 176.572 177.584 -0.254 0.000 1.086 314 A CA -0.300 51.626 52.037 -0.185 0.000 0.677 314 A CB 1.797 20.729 19.000 -0.114 0.000 1.278 314 A HN -0.150 nan 8.150 nan 0.000 0.414 315 T N -0.482 113.974 114.554 -0.164 0.000 2.889 315 T HA 0.665 5.014 4.350 -0.000 0.000 0.315 315 T C -0.128 174.496 174.700 -0.126 0.000 1.291 315 T CA 0.355 62.347 62.100 -0.180 0.000 1.028 315 T CB 1.243 69.960 68.868 -0.252 0.000 1.235 315 T HN 2.196 nan 8.240 nan 0.000 0.491 316 A N 4.169 126.895 122.820 -0.157 0.000 2.466 316 A HA 0.455 4.775 4.320 -0.000 0.000 0.238 316 A C -1.081 176.158 177.584 -0.575 0.000 1.074 316 A CA -0.742 51.110 52.037 -0.308 0.000 0.774 316 A CB -0.125 18.800 19.000 -0.124 0.000 1.015 316 A HN 0.739 nan 8.150 nan 0.000 0.498 317 P HA -0.065 nan 4.420 nan 0.000 0.228 317 P C -0.335 176.640 177.300 -0.541 0.000 1.151 317 P CA 0.475 62.835 63.100 -1.234 0.000 0.770 317 P CB -0.161 30.684 31.700 -1.426 0.000 0.786 318 D N 0.966 121.186 120.400 -0.300 0.000 2.455 318 D HA 0.206 4.846 4.640 -0.000 0.000 0.241 318 D C 0.658 176.878 176.300 -0.134 0.000 1.138 318 D CA 0.371 54.303 54.000 -0.114 0.000 0.877 318 D CB 0.663 41.466 40.800 0.005 0.000 1.187 318 D HN 0.081 nan 8.370 nan 0.000 0.451 319 A N 2.893 125.650 122.820 -0.105 0.000 2.388 319 A HA 0.440 4.760 4.320 -0.000 0.000 0.257 319 A C 0.209 177.702 177.584 -0.150 0.000 1.095 319 A CA -0.287 51.677 52.037 -0.122 0.000 0.791 319 A CB 0.256 19.192 19.000 -0.107 0.000 1.029 319 A HN 0.577 nan 8.150 nan 0.000 0.489 320 I N 1.881 122.337 120.570 -0.190 0.000 2.410 320 I HA 0.350 4.520 4.170 -0.000 0.000 0.286 320 I C -0.200 175.695 176.117 -0.371 0.000 1.009 320 I CA 0.109 61.274 61.300 -0.225 0.000 1.111 320 I CB 1.911 39.801 38.000 -0.183 0.000 1.262 320 I HN 0.556 nan 8.210 nan 0.000 0.443 321 S N 4.134 119.596 115.700 -0.397 0.000 2.595 321 S HA 0.663 5.133 4.470 -0.000 0.000 0.281 321 S C -1.134 173.321 174.600 -0.241 0.000 1.117 321 S CA -0.626 57.278 58.200 -0.494 0.000 0.873 321 S CB 1.668 64.396 63.200 -0.788 0.000 1.108 321 S HN 0.278 nan 8.310 nan 0.000 0.477 322 Y N 0.833 121.235 120.300 0.170 0.000 2.403 322 Y HA 0.707 5.257 4.550 -0.000 0.000 0.323 322 Y C -0.442 175.714 175.900 0.427 0.000 1.226 322 Y CA -1.258 56.997 58.100 0.258 0.000 1.235 322 Y CB 0.694 39.263 38.460 0.183 0.000 1.248 322 Y HN 0.615 nan 8.280 nan 0.000 0.489 323 F N 1.160 121.352 119.950 0.404 0.000 2.653 323 F HA 0.595 5.122 4.527 -0.000 0.000 0.327 323 F C -1.714 174.226 175.800 0.233 0.000 1.195 323 F CA -1.006 57.158 58.000 0.273 0.000 0.993 323 F CB 0.938 40.021 39.000 0.139 0.000 1.259 323 F HN 0.189 nan 8.300 nan 0.000 0.478 324 V N 5.808 125.615 119.914 -0.177 0.000 2.370 324 V HA 0.329 4.448 4.120 -0.000 0.000 0.279 324 V C 0.114 176.157 176.094 -0.085 0.000 1.029 324 V CA -0.652 61.639 62.300 -0.015 0.000 0.870 324 V CB 1.236 33.106 31.823 0.079 0.000 0.984 324 V HN 0.712 nan 8.190 nan 0.000 0.451 325 E N 2.518 122.803 120.200 0.141 0.000 2.369 325 E HA 0.630 4.980 4.350 -0.000 0.000 0.255 325 E C 0.722 177.419 176.600 0.162 0.000 1.172 325 E CA 0.548 57.083 56.400 0.226 0.000 0.932 325 E CB 1.213 31.054 29.700 0.234 0.000 1.040 325 E HN 1.001 nan 8.360 nan 0.000 0.454 326 G N 0.710 109.615 108.800 0.176 0.000 2.378 326 G HA2 -0.140 3.819 3.960 -0.000 0.000 0.198 326 G HA3 -0.140 3.819 3.960 -0.000 0.000 0.198 326 G C -1.205 173.805 174.900 0.184 0.000 1.223 326 G CA -0.787 44.391 45.100 0.131 0.000 1.088 326 G HN 0.423 nan 8.290 nan 0.000 0.530 327 E N 0.951 121.206 120.200 0.092 0.000 2.195 327 E HA 0.658 5.008 4.350 -0.000 0.000 0.271 327 E C 0.665 177.218 176.600 -0.078 0.000 0.923 327 E CA 0.504 56.936 56.400 0.053 0.000 0.790 327 E CB 1.221 30.937 29.700 0.026 0.000 1.155 327 E HN 2.284 nan 8.360 nan 0.000 0.402 328 G N 2.046 110.711 108.800 -0.225 0.000 2.378 328 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.198 328 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.198 328 G C -0.680 173.835 174.900 -0.643 0.000 1.223 328 G CA -0.772 44.141 45.100 -0.312 0.000 1.088 328 G HN 0.442 nan 8.290 nan 0.000 0.530 329 Q N 0.626 120.168 119.800 -0.430 0.000 2.255 329 Q HA 0.406 4.746 4.340 -0.000 0.000 0.280 329 Q C 1.160 176.834 176.000 -0.544 0.000 1.068 329 Q CA 0.650 56.133 55.803 -0.533 0.000 0.911 329 Q CB 0.172 28.610 28.738 -0.501 0.000 1.157 329 Q HN 0.641 nan 8.270 nan 0.000 0.380 330 H N 2.183 121.020 119.070 -0.390 0.000 2.639 330 H HA 0.183 4.739 4.556 -0.000 0.000 0.267 330 H C 0.186 175.270 175.328 -0.407 0.000 0.958 330 H CA 0.823 56.533 56.048 -0.564 0.000 1.221 330 H CB 0.441 29.666 29.762 -0.895 0.000 1.446 330 H HN 0.455 nan 8.280 nan 0.000 0.512 331 V N -1.503 118.233 119.914 -0.296 0.000 2.628 331 V HA 0.641 4.761 4.120 -0.000 0.000 0.306 331 V C -0.961 174.894 176.094 -0.398 0.000 1.045 331 V CA -0.843 61.401 62.300 -0.093 0.000 0.905 331 V CB 2.049 33.894 31.823 0.036 0.000 0.997 331 V HN -0.059 nan 8.190 nan 0.000 0.436 332 F N 1.669 121.687 119.950 0.112 0.000 2.628 332 F HA 0.692 5.219 4.527 -0.000 0.000 0.309 332 F C 0.414 176.291 175.800 0.129 0.000 1.108 332 F CA -0.400 57.646 58.000 0.077 0.000 0.971 332 F CB 2.384 41.400 39.000 0.027 0.000 1.279 332 F HN 0.851 nan 8.300 nan 0.000 0.441 333 S N 0.517 116.352 115.700 0.225 0.000 2.669 333 S HA 0.325 4.795 4.470 -0.000 0.000 0.270 333 S C 0.608 175.280 174.600 0.120 0.000 1.225 333 S CA -0.526 57.751 58.200 0.129 0.000 0.991 333 S CB 1.046 64.276 63.200 0.052 0.000 0.987 333 S HN 0.747 nan 8.310 nan 0.000 0.552 334 N N 0.764 119.459 118.700 -0.009 0.000 2.149 334 N HA -0.054 4.686 4.740 -0.000 0.000 0.188 334 N C 1.848 177.286 175.510 -0.121 0.000 1.019 334 N CA 1.229 54.157 53.050 -0.203 0.000 0.857 334 N CB -0.533 37.479 38.487 -0.791 0.000 0.997 334 N HN 0.822 nan 8.380 nan 0.000 0.426 335 G N 0.386 109.160 108.800 -0.044 0.000 2.443 335 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.219 335 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.219 335 G C 1.022 175.934 174.900 0.020 0.000 1.131 335 G CA 0.667 45.768 45.100 0.002 0.000 0.775 335 G HN 0.252 nan 8.290 nan 0.000 0.547 336 D N 0.139 120.576 120.400 0.062 0.000 2.347 336 D HA 0.050 4.689 4.640 -0.000 0.000 0.215 336 D C 2.428 178.818 176.300 0.151 0.000 0.976 336 D CA 0.141 54.222 54.000 0.136 0.000 0.884 336 D CB 0.308 41.237 40.800 0.215 0.000 0.915 336 D HN 0.309 nan 8.370 nan 0.000 0.526 337 L N 0.821 122.051 121.223 0.011 0.000 2.179 337 L HA -0.006 4.333 4.340 -0.000 0.000 0.208 337 L C 1.553 178.347 176.870 -0.126 0.000 1.096 337 L CA 0.172 54.905 54.840 -0.178 0.000 0.779 337 L CB -0.452 41.444 42.059 -0.272 0.000 0.922 337 L HN -0.106 nan 8.230 nan 0.000 0.443 338 S N 0.287 115.953 115.700 -0.057 0.000 2.515 338 S HA 0.444 4.914 4.470 -0.000 0.000 0.285 338 S C 0.476 175.058 174.600 -0.029 0.000 1.265 338 S CA 0.458 58.638 58.200 -0.034 0.000 1.079 338 S CB -0.013 63.186 63.200 -0.001 0.000 0.877 338 S HN 0.281 nan 8.310 nan 0.000 0.493 339 G N -0.153 108.625 108.800 -0.037 0.000 3.021 339 G HA2 0.589 4.549 3.960 -0.000 0.000 0.290 339 G HA3 0.589 4.549 3.960 -0.000 0.000 0.290 339 G C 0.308 175.195 174.900 -0.023 0.000 1.291 339 G CA 0.403 45.486 45.100 -0.028 0.000 0.834 339 G HN 0.937 nan 8.290 nan 0.000 0.564 340 N N -0.701 117.987 118.700 -0.020 0.000 2.254 340 N HA 0.116 4.856 4.740 -0.000 0.000 0.190 340 N C 1.235 176.733 175.510 -0.020 0.000 1.107 340 N CA 1.047 54.088 53.050 -0.016 0.000 0.869 340 N CB -0.018 38.463 38.487 -0.010 0.000 0.983 340 N HN 0.569 nan 8.380 nan 0.000 0.487 341 D N 0.372 120.756 120.400 -0.028 0.000 1.865 341 D HA -0.119 4.521 4.640 -0.000 0.000 0.279 341 D C 0.956 177.239 176.300 -0.028 0.000 1.015 341 D CA 1.782 55.765 54.000 -0.029 0.000 0.925 341 D CB -0.370 40.407 40.800 -0.039 0.000 1.252 341 D HN 0.557 nan 8.370 nan 0.000 0.480 342 H N -1.863 117.186 119.070 -0.036 0.000 2.577 342 H HA 0.514 5.070 4.556 -0.000 0.000 0.306 342 H C 1.304 176.611 175.328 -0.034 0.000 1.109 342 H CA 0.811 56.840 56.048 -0.032 0.000 1.063 342 H CB -0.444 29.298 29.762 -0.034 0.000 1.535 342 H HN 0.606 nan 8.280 nan 0.000 0.532 343 G N -0.437 108.344 108.800 -0.032 0.000 2.195 343 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.246 343 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.246 343 G C 0.264 175.137 174.900 -0.045 0.000 0.984 343 G CA 0.310 45.392 45.100 -0.030 0.000 0.633 343 G HN 0.656 nan 8.290 nan 0.000 0.525 344 L N 0.239 121.424 121.223 -0.064 0.000 2.335 344 L HA 0.623 4.963 4.340 -0.000 0.000 0.268 344 L C 0.491 177.305 176.870 -0.093 0.000 1.016 344 L CA -1.004 53.776 54.840 -0.100 0.000 0.805 344 L CB 0.897 42.876 42.059 -0.133 0.000 1.311 344 L HN 0.175 nan 8.230 nan 0.000 0.456 345 D N 0.261 120.583 120.400 -0.129 0.000 2.455 345 D HA 0.051 4.691 4.640 -0.000 0.000 0.241 345 D C -1.806 174.447 176.300 -0.080 0.000 1.138 345 D CA -0.914 53.034 54.000 -0.086 0.000 0.877 345 D CB 1.256 42.001 40.800 -0.093 0.000 1.187 345 D HN 0.159 nan 8.370 nan 0.000 0.451 346 P HA -0.143 nan 4.420 nan 0.000 0.216 346 P C 0.969 178.246 177.300 -0.039 0.000 1.150 346 P CA 2.091 65.170 63.100 -0.035 0.000 0.843 346 P CB -0.033 31.657 31.700 -0.018 0.000 0.787 347 S N -1.542 114.142 115.700 -0.028 0.000 2.562 347 S HA 0.199 4.669 4.470 -0.000 0.000 0.221 347 S C 1.906 176.472 174.600 -0.057 0.000 0.975 347 S CA 0.939 59.127 58.200 -0.020 0.000 0.918 347 S CB -1.327 61.886 63.200 0.022 0.000 0.772 347 S HN 0.055 nan 8.310 nan 0.000 0.531 348 V N 1.095 120.926 119.914 -0.138 0.000 2.249 348 V HA 0.078 4.198 4.120 -0.000 0.000 0.239 348 V C 2.739 178.742 176.094 -0.152 0.000 1.038 348 V CA 2.623 64.780 62.300 -0.238 0.000 1.005 348 V CB -1.662 29.919 31.823 -0.403 0.000 0.646 348 V HN 0.549 nan 8.190 nan 0.000 0.455 349 R N 0.396 120.819 120.500 -0.128 0.000 2.159 349 R HA -0.224 4.116 4.340 -0.000 0.000 0.249 349 R C 2.620 178.888 176.300 -0.054 0.000 1.136 349 R CA 3.038 59.087 56.100 -0.085 0.000 0.951 349 R CB -2.270 27.990 30.300 -0.068 0.000 0.876 349 R HN 1.296 nan 8.270 nan 0.000 0.440 350 G N 0.498 109.272 108.800 -0.043 0.000 2.479 350 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.220 350 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.220 350 G C 0.880 175.771 174.900 -0.015 0.000 1.115 350 G CA 0.728 45.813 45.100 -0.024 0.000 0.757 350 G HN 0.635 nan 8.290 nan 0.000 0.560 351 R N -0.773 119.715 120.500 -0.020 0.000 2.732 351 R HA 0.641 4.980 4.340 -0.000 0.000 0.278 351 R C 0.001 176.303 176.300 0.003 0.000 0.976 351 R CA -0.451 55.649 56.100 0.000 0.000 0.963 351 R CB 0.977 31.283 30.300 0.010 0.000 1.150 351 R HN 0.093 nan 8.270 nan 0.000 0.478 352 K N 0.888 121.306 120.400 0.030 0.000 2.205 352 K HA 0.703 5.023 4.320 -0.000 0.000 0.279 352 K C -0.471 176.175 176.600 0.077 0.000 1.027 352 K CA -0.218 56.096 56.287 0.044 0.000 0.932 352 K CB 1.326 33.853 32.500 0.046 0.000 1.032 352 K HN 0.726 nan 8.250 nan 0.000 0.466 353 A N 0.472 123.344 122.820 0.087 0.000 2.384 353 A HA 0.930 5.250 4.320 -0.000 0.000 0.312 353 A C -0.232 177.474 177.584 0.202 0.000 1.113 353 A CA -0.174 51.949 52.037 0.142 0.000 0.779 353 A CB 1.504 20.547 19.000 0.071 0.000 1.307 353 A HN 1.783 nan 8.150 nan 0.000 0.436 354 A N 0.107 123.096 122.820 0.281 0.000 2.386 354 A HA 0.765 5.085 4.320 -0.000 0.000 0.308 354 A C -1.011 176.783 177.584 0.350 0.000 1.128 354 A CA -0.529 51.676 52.037 0.279 0.000 0.789 354 A CB 1.347 20.477 19.000 0.217 0.000 1.325 354 A HN 1.258 nan 8.150 nan 0.000 0.437 355 V N 1.659 121.761 119.914 0.313 0.000 2.417 355 V HA 0.462 4.581 4.120 -0.000 0.000 0.291 355 V C -0.467 175.732 176.094 0.175 0.000 1.024 355 V CA -0.103 62.357 62.300 0.267 0.000 0.861 355 V CB 1.024 32.996 31.823 0.248 0.000 0.985 355 V HN 0.673 nan 8.190 nan 0.000 0.436 356 I N 3.504 124.153 120.570 0.131 0.000 2.474 356 I HA 0.769 4.939 4.170 -0.000 0.000 0.294 356 I C 0.223 176.345 176.117 0.009 0.000 1.005 356 I CA -0.699 60.662 61.300 0.101 0.000 1.113 356 I CB 2.093 40.212 38.000 0.198 0.000 1.289 356 I HN 0.671 nan 8.210 nan 0.000 0.436 357 A N 7.251 130.077 122.820 0.009 0.000 2.317 357 A HA 0.838 5.158 4.320 -0.000 0.000 0.327 357 A C -0.842 176.738 177.584 -0.005 0.000 1.178 357 A CA -0.479 51.541 52.037 -0.027 0.000 0.817 357 A CB 0.773 19.760 19.000 -0.022 0.000 1.189 357 A HN 0.677 nan 8.150 nan 0.000 0.489 358 L N 4.035 125.244 121.223 -0.025 0.000 2.333 358 L HA 0.425 4.765 4.340 -0.000 0.000 0.280 358 L C -2.164 174.717 176.870 0.018 0.000 1.004 358 L CA -2.179 52.675 54.840 0.022 0.000 0.820 358 L CB 2.178 44.260 42.059 0.038 0.000 1.247 358 L HN 0.514 nan 8.230 nan 0.000 0.416 359 P HA 0.031 nan 4.420 nan 0.000 0.266 359 P C -0.407 176.909 177.300 0.027 0.000 1.195 359 P CA -0.191 62.929 63.100 0.034 0.000 0.768 359 P CB 0.910 32.627 31.700 0.029 0.000 0.838 360 A N 3.273 126.108 122.820 0.025 0.000 2.425 360 A HA 0.451 4.771 4.320 -0.000 0.000 0.242 360 A C 0.687 178.267 177.584 -0.007 0.000 1.077 360 A CA -0.058 51.961 52.037 -0.029 0.000 0.781 360 A CB -0.304 18.629 19.000 -0.113 0.000 1.020 360 A HN 0.660 nan 8.150 nan 0.000 0.494 361 A N 0.773 123.578 122.820 -0.025 0.000 2.425 361 A HA 0.508 4.828 4.320 -0.000 0.000 0.249 361 A C 1.577 179.153 177.584 -0.014 0.000 1.084 361 A CA 0.280 52.307 52.037 -0.018 0.000 0.781 361 A CB -0.281 18.703 19.000 -0.028 0.000 1.019 361 A HN 2.103 nan 8.150 nan 0.000 0.490 362 A N 3.215 126.032 122.820 -0.005 0.000 1.927 362 A HA -0.124 4.195 4.320 -0.000 0.000 0.220 362 A C -0.182 177.401 177.584 -0.001 0.000 1.185 362 A CA 2.300 54.339 52.037 0.003 0.000 0.639 362 A CB -1.803 17.196 19.000 -0.001 0.000 0.820 362 A HN 0.653 nan 8.150 nan 0.000 0.451 363 P HA -0.080 nan 4.420 nan 0.000 0.222 363 P C 1.043 178.342 177.300 -0.002 0.000 1.147 363 P CA 0.649 63.738 63.100 -0.019 0.000 0.790 363 P CB 0.023 31.697 31.700 -0.043 0.000 0.780 364 L N -1.017 120.204 121.223 -0.004 0.000 2.375 364 L HA 0.031 4.370 4.340 -0.000 0.000 0.215 364 L C 1.471 178.313 176.870 -0.047 0.000 1.108 364 L CA 1.363 56.211 54.840 0.012 0.000 0.830 364 L CB -1.111 40.921 42.059 -0.045 0.000 0.959 364 L HN -0.058 nan 8.230 nan 0.000 0.457 365 S N -1.510 114.172 115.700 -0.031 0.000 2.667 365 S HA 0.348 4.818 4.470 -0.000 0.000 0.251 365 S C 0.263 174.914 174.600 0.085 0.000 1.075 365 S CA -0.462 57.754 58.200 0.027 0.000 1.130 365 S CB -0.221 63.099 63.200 0.201 0.000 0.795 365 S HN 0.421 nan 8.310 nan 0.000 0.462 366 E N -0.498 119.735 120.200 0.054 0.000 2.409 366 E HA 0.489 4.838 4.350 -0.000 0.000 0.280 366 E C 0.412 177.040 176.600 0.046 0.000 1.079 366 E CA -0.243 56.191 56.400 0.057 0.000 0.840 366 E CB 0.678 30.404 29.700 0.042 0.000 1.309 366 E HN 0.431 nan 8.360 nan 0.000 0.447 367 G N 1.425 110.250 108.800 0.041 0.000 2.594 367 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.297 367 G HA3 -0.352 3.607 3.960 -0.000 0.000 0.297 367 G C 0.899 175.820 174.900 0.035 0.000 1.273 367 G CA 0.407 45.526 45.100 0.031 0.000 0.974 367 G HN 0.505 nan 8.290 nan 0.000 0.552 368 L N 0.020 121.257 121.223 0.023 0.000 2.046 368 L HA -0.010 4.329 4.340 -0.000 0.000 0.208 368 L C 3.084 179.966 176.870 0.021 0.000 1.077 368 L CA 1.540 56.391 54.840 0.018 0.000 0.747 368 L CB -0.518 41.545 42.059 0.007 0.000 0.896 368 L HN 0.524 nan 8.230 nan 0.000 0.432 369 I N -0.423 120.165 120.570 0.029 0.000 2.286 369 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 369 I C 2.502 178.716 176.117 0.162 0.000 1.115 369 I CA 0.970 62.299 61.300 0.049 0.000 1.392 369 I CB -0.086 37.964 38.000 0.082 0.000 1.065 369 I HN 0.247 nan 8.210 nan 0.000 0.418 370 L N 1.172 122.483 121.223 0.148 0.000 2.017 370 L HA -0.266 4.073 4.340 -0.000 0.000 0.208 370 L C 2.826 179.784 176.870 0.145 0.000 1.073 370 L CA 2.676 57.608 54.840 0.154 0.000 0.745 370 L CB -1.227 40.882 42.059 0.085 0.000 0.894 370 L HN 0.332 nan 8.230 nan 0.000 0.432 371 Q N -1.411 118.441 119.800 0.087 0.000 2.170 371 Q HA -0.192 4.148 4.340 -0.000 0.000 0.203 371 Q C 2.505 178.530 176.000 0.043 0.000 0.976 371 Q CA 1.907 57.748 55.803 0.063 0.000 0.858 371 Q CB -1.434 27.328 28.738 0.039 0.000 0.907 371 Q HN 0.652 nan 8.270 nan 0.000 0.433 372 S N -1.271 114.430 115.700 0.001 0.000 2.383 372 S HA -0.041 4.429 4.470 -0.000 0.000 0.227 372 S C 1.719 176.249 174.600 -0.117 0.000 1.026 372 S CA 1.190 59.334 58.200 -0.093 0.000 0.981 372 S CB -0.432 62.653 63.200 -0.192 0.000 0.818 372 S HN 0.686 nan 8.310 nan 0.000 0.472 373 F N 1.575 121.512 119.950 -0.022 0.000 2.259 373 F HA 0.094 4.621 4.527 -0.000 0.000 0.298 373 F C 2.518 178.322 175.800 0.006 0.000 1.088 373 F CA 0.735 58.717 58.000 -0.030 0.000 1.358 373 F CB -0.418 38.523 39.000 -0.098 0.000 1.040 373 F HN 0.276 nan 8.300 nan 0.000 0.505 374 A N 0.118 123.054 122.820 0.192 0.000 1.877 374 A HA -0.192 4.127 4.320 -0.000 0.000 0.216 374 A C 1.873 179.522 177.584 0.110 0.000 1.186 374 A CA 2.056 54.182 52.037 0.149 0.000 0.620 374 A CB -0.798 18.268 19.000 0.110 0.000 0.822 374 A HN 0.241 nan 8.150 nan 0.000 0.443 375 D N -0.621 119.820 120.400 0.069 0.000 2.117 375 D HA -0.136 4.503 4.640 -0.000 0.000 0.197 375 D C 1.881 178.212 176.300 0.052 0.000 0.987 375 D CA 1.634 55.660 54.000 0.045 0.000 0.829 375 D CB -0.312 40.498 40.800 0.017 0.000 0.961 375 D HN 0.610 nan 8.370 nan 0.000 0.460 376 E N 0.598 120.830 120.200 0.053 0.000 2.031 376 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 376 E C 2.174 178.837 176.600 0.106 0.000 0.994 376 E CA 0.784 57.220 56.400 0.060 0.000 0.800 376 E CB -0.380 29.347 29.700 0.045 0.000 0.752 376 E HN 0.219 nan 8.360 nan 0.000 0.447 377 L N 0.032 121.349 121.223 0.156 0.000 2.079 377 L HA -0.193 4.146 4.340 -0.000 0.000 0.210 377 L C 2.547 179.537 176.870 0.199 0.000 1.081 377 L CA 1.134 56.100 54.840 0.209 0.000 0.752 377 L CB -0.651 41.586 42.059 0.297 0.000 0.896 377 L HN 0.248 nan 8.230 nan 0.000 0.433 378 A N -0.098 122.806 122.820 0.140 0.000 1.883 378 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 378 A C 2.453 180.086 177.584 0.082 0.000 1.186 378 A CA 2.194 54.286 52.037 0.092 0.000 0.624 378 A CB -0.976 18.054 19.000 0.051 0.000 0.822 378 A HN 0.470 nan 8.150 nan 0.000 0.444 379 Q N -0.500 119.343 119.800 0.071 0.000 2.439 379 Q HA 0.187 4.526 4.340 -0.000 0.000 0.211 379 Q C 1.633 177.672 176.000 0.064 0.000 0.978 379 Q CA 1.558 57.394 55.803 0.054 0.000 0.897 379 Q CB -0.954 27.808 28.738 0.041 0.000 0.956 379 Q HN 0.724 nan 8.270 nan 0.000 0.483 380 L N -1.597 119.685 121.223 0.099 0.000 2.769 380 L HA 0.425 4.765 4.340 -0.000 0.000 0.240 380 L C 1.645 178.601 176.870 0.143 0.000 1.163 380 L CA 0.393 55.299 54.840 0.110 0.000 0.962 380 L CB 0.406 42.544 42.059 0.132 0.000 1.258 380 L HN 0.555 nan 8.230 nan 0.000 0.513 381 G N -0.197 108.683 108.800 0.134 0.000 2.258 381 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.233 381 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.233 381 G C 0.114 175.143 174.900 0.215 0.000 1.006 381 G CA -0.193 44.991 45.100 0.141 0.000 0.620 381 G HN 0.319 nan 8.290 nan 0.000 0.511 382 Y N 1.505 121.903 120.300 0.164 0.000 2.504 382 Y HA 0.627 5.177 4.550 -0.001 0.000 0.351 382 Y C 1.163 177.139 175.900 0.127 0.000 0.988 382 Y CA -0.531 57.682 58.100 0.188 0.000 1.239 382 Y CB 0.403 38.985 38.460 0.203 0.000 1.128 382 Y HN 0.053 nan 8.280 nan 0.000 0.525 383 L N 5.939 126.938 121.223 -0.373 0.000 2.700 383 L HA 0.333 4.673 4.340 -0.000 0.000 0.234 383 L C 1.368 177.935 176.870 -0.504 0.000 1.156 383 L CA -0.016 54.636 54.840 -0.314 0.000 0.946 383 L CB -0.140 41.837 42.059 -0.135 0.000 1.216 383 L HN 0.778 nan 8.230 nan 0.000 0.493 384 G N 0.381 108.457 108.800 -1.206 0.000 2.616 384 G HA2 0.387 4.347 3.960 -0.000 0.000 0.268 384 G HA3 0.387 4.347 3.960 -0.000 0.000 0.268 384 G C -2.402 172.329 174.900 -0.283 0.000 1.213 384 G CA -0.663 43.974 45.100 -0.772 0.000 0.926 384 G HN -0.103 nan 8.290 nan 0.000 0.523 385 P HA 0.169 nan 4.420 nan 0.000 0.278 385 P C -1.063 176.424 177.300 0.311 0.000 1.266 385 P CA -0.579 62.612 63.100 0.150 0.000 0.807 385 P CB 0.912 32.663 31.700 0.086 0.000 1.094 386 Y N 0.658 121.032 120.300 0.123 0.000 2.442 386 Y HA 0.342 4.892 4.550 -0.000 0.000 0.330 386 Y C -0.337 175.585 175.900 0.038 0.000 1.129 386 Y CA -0.673 57.474 58.100 0.079 0.000 1.365 386 Y CB 0.350 38.829 38.460 0.031 0.000 1.233 386 Y HN 0.463 nan 8.280 nan 0.000 0.529 387 A N 8.832 131.550 122.820 -0.171 0.000 2.536 387 A HA 0.449 4.768 4.320 -0.000 0.000 0.329 387 A C -2.740 174.540 177.584 -0.507 0.000 1.321 387 A CA -1.849 49.990 52.037 -0.330 0.000 0.804 387 A CB 0.023 18.955 19.000 -0.114 0.000 1.126 387 A HN 0.645 nan 8.150 nan 0.000 0.480 388 P HA 0.170 nan 4.420 nan 0.000 0.264 388 P C 1.263 178.435 177.300 -0.214 0.000 1.183 388 P CA 0.481 63.251 63.100 -0.549 0.000 0.763 388 P CB 0.756 32.172 31.700 -0.472 0.000 0.807 389 V N 0.922 120.780 119.914 -0.093 0.000 2.626 389 V HA -0.060 4.059 4.120 -0.000 0.000 0.252 389 V C 1.012 177.076 176.094 -0.049 0.000 1.067 389 V CA 2.586 64.854 62.300 -0.053 0.000 1.081 389 V CB -1.405 30.406 31.823 -0.020 0.000 0.686 389 V HN 0.614 nan 8.190 nan 0.000 0.468 390 D N 0.000 120.370 120.400 -0.050 0.000 6.856 390 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 390 D CA 0.000 53.976 54.000 -0.039 0.000 0.868 390 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 390 D HN 0.000 nan 8.370 nan 0.000 0.683