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 3brw_1_A DATA FIRST_RESID 76 DATA SEQUENCE TTKVKLECNP TARIYRKHFL GKEHFNYYSL DTALGHLVFS LKYDVIGDQE DATA SEQUENCE HLRLLLRTKC RTYHDVIPIS CLTEFPNVVQ MAKLVCEDVN VDRFYPVLYP DATA SEQUENCE KASRLIVTFD EHVISNNFKF GVIYQKLGAT SEEELFSTNE ESPAFVEFLE DATA SEQUENCE FLGQKVKLQD FKGFRGGLDV THGQTGTESV YCNFRNKEIM FHVSTKLPYT DATA SEQUENCE EGDAQQLQRK RHIGNDIVAV VFQDENTPFV PDMIASNFLH AYVVVQAEGG DATA SEQUENCE GPDGPLYKVS VTARDDVPFF GPPLPDPAVF RKGPEFQEFL LTKLINAEYA DATA SEQUENCE CYKAEKFAKL EERTRAALLE TLYEELHIHS QSMMGL 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 76 T HA 0.000 nan 4.350 nan 0.000 0.228 76 T C 0.000 174.695 174.700 -0.008 0.000 1.109 76 T CA 0.000 62.103 62.100 0.006 0.000 1.349 76 T CB 0.000 68.873 68.868 0.008 0.000 0.612 77 T N 0.825 115.375 114.554 -0.007 0.000 2.987 77 T HA 0.383 4.733 4.350 0.000 0.000 0.248 77 T C 0.076 174.761 174.700 -0.025 0.000 0.997 77 T CA 1.281 63.370 62.100 -0.019 0.000 1.013 77 T CB -0.470 68.389 68.868 -0.014 0.000 1.077 77 T HN 0.935 nan 8.240 nan 0.000 0.483 78 K N 0.673 121.067 120.400 -0.010 0.000 7.082 78 K HA -0.101 4.219 4.320 0.000 0.000 0.594 78 K C -0.819 175.774 176.600 -0.010 0.000 2.575 78 K CA -0.031 56.251 56.287 -0.008 0.000 2.012 78 K CB -0.902 31.578 32.500 -0.034 0.000 2.349 78 K HN 0.212 nan 8.250 nan 0.000 0.193 79 V N 2.781 122.696 119.914 0.000 0.000 2.881 79 V HA 0.146 4.266 4.120 0.000 0.000 0.303 79 V C 0.325 176.408 176.094 -0.019 0.000 1.070 79 V CA -0.272 62.024 62.300 -0.006 0.000 1.074 79 V CB 1.097 32.921 31.823 0.001 0.000 1.012 79 V HN 0.501 nan 8.190 nan 0.000 0.482 80 K N 4.774 125.156 120.400 -0.029 0.000 2.440 80 K HA 0.174 4.494 4.320 0.000 0.000 0.270 80 K C -0.428 176.145 176.600 -0.044 0.000 0.980 80 K CA -0.286 55.975 56.287 -0.043 0.000 0.953 80 K CB 0.138 32.604 32.500 -0.056 0.000 0.925 80 K HN 0.424 nan 8.250 nan 0.000 0.497 81 L N 2.292 123.488 121.223 -0.046 0.000 2.416 81 L HA 0.048 4.388 4.340 0.000 0.000 0.272 81 L C 1.092 177.881 176.870 -0.136 0.000 1.161 81 L CA 0.591 55.408 54.840 -0.037 0.000 0.845 81 L CB -0.152 41.927 42.059 0.032 0.000 1.119 81 L HN 0.599 nan 8.230 nan 0.000 0.464 82 E N 1.450 121.582 120.200 -0.113 0.000 2.528 82 E HA 0.021 4.371 4.350 0.000 0.000 0.237 82 E C 0.478 176.865 176.600 -0.356 0.000 1.408 82 E CA -0.348 55.958 56.400 -0.157 0.000 1.571 82 E CB -0.011 29.650 29.700 -0.064 0.000 1.395 82 E HN 0.701 nan 8.360 nan 0.000 0.438 83 C N -0.315 118.546 119.300 -0.732 0.000 2.639 83 C HA 0.196 4.656 4.460 0.000 0.000 0.360 83 C C 0.934 175.617 174.990 -0.511 0.000 1.351 83 C CA -1.377 56.956 59.018 -1.143 0.000 2.408 83 C CB -0.022 26.929 27.740 -1.315 0.000 2.517 83 C HN 0.431 nan 8.230 nan 0.000 0.696 84 N N 2.660 121.115 118.700 -0.409 0.000 2.417 84 N HA 0.122 4.862 4.740 0.000 0.000 0.272 84 N C -0.795 174.599 175.510 -0.193 0.000 1.304 84 N CA -0.854 52.062 53.050 -0.225 0.000 0.906 84 N CB 0.376 38.754 38.487 -0.181 0.000 1.135 84 N HN 0.572 nan 8.380 nan 0.000 0.483 85 P HA -0.181 nan 4.420 nan 0.000 0.218 85 P C 1.082 178.330 177.300 -0.086 0.000 1.148 85 P CA 1.213 64.252 63.100 -0.101 0.000 0.822 85 P CB -0.067 31.601 31.700 -0.053 0.000 0.784 86 T N -2.114 112.395 114.554 -0.075 0.000 3.113 86 T HA 0.093 4.443 4.350 0.000 0.000 0.263 86 T C 1.740 176.384 174.700 -0.093 0.000 1.143 86 T CA 0.970 63.028 62.100 -0.070 0.000 1.090 86 T CB -0.621 68.234 68.868 -0.022 0.000 0.922 86 T HN 0.021 nan 8.240 nan 0.000 0.521 87 A N 2.685 125.430 122.820 -0.124 0.000 1.872 87 A HA 0.039 4.359 4.320 0.000 0.000 0.214 87 A C 2.326 179.857 177.584 -0.089 0.000 1.187 87 A CA 1.220 53.170 52.037 -0.144 0.000 0.614 87 A CB -0.501 18.373 19.000 -0.208 0.000 0.826 87 A HN 0.757 nan 8.150 nan 0.000 0.442 88 R N 0.058 120.509 120.500 -0.082 0.000 2.328 88 R HA 0.274 4.614 4.340 0.000 0.000 0.200 88 R C 1.139 177.446 176.300 0.011 0.000 0.983 88 R CA 0.543 56.618 56.100 -0.042 0.000 1.062 88 R CB -0.657 29.601 30.300 -0.069 0.000 0.956 88 R HN 0.500 nan 8.270 nan 0.000 0.479 89 I N 0.402 120.987 120.570 0.026 0.000 2.090 89 I HA -0.322 3.848 4.170 0.000 0.000 0.236 89 I C 2.260 178.519 176.117 0.236 0.000 1.064 89 I CA 1.605 62.974 61.300 0.114 0.000 1.324 89 I CB -0.563 37.417 38.000 -0.034 0.000 1.044 89 I HN 0.095 nan 8.210 nan 0.000 0.399 90 Y N 2.091 122.424 120.300 0.055 0.000 2.062 90 Y HA -0.427 4.123 4.550 0.000 0.000 0.276 90 Y C 2.813 178.784 175.900 0.119 0.000 1.189 90 Y CA 2.499 60.626 58.100 0.044 0.000 1.130 90 Y CB -0.356 38.015 38.460 -0.150 0.000 0.959 90 Y HN 0.062 nan 8.280 nan 0.000 0.499 91 R N 1.412 122.048 120.500 0.227 0.000 2.133 91 R HA -0.274 4.066 4.340 0.000 0.000 0.245 91 R C 1.867 178.166 176.300 -0.002 0.000 1.137 91 R CA 2.711 58.876 56.100 0.109 0.000 0.947 91 R CB -0.641 29.694 30.300 0.059 0.000 0.865 91 R HN 0.506 nan 8.270 nan 0.000 0.437 92 K N -2.018 118.353 120.400 -0.049 0.000 2.374 92 K HA 0.089 4.409 4.320 0.000 0.000 0.196 92 K C 1.140 177.535 176.600 -0.343 0.000 1.023 92 K CA 0.833 57.004 56.287 -0.194 0.000 1.103 92 K CB 0.183 32.537 32.500 -0.244 0.000 0.848 92 K HN 0.329 nan 8.250 nan 0.000 0.528 93 H N -1.368 117.669 119.070 -0.054 0.000 2.735 93 H HA 0.259 4.815 4.556 0.000 0.000 0.250 93 H C 0.665 175.773 175.328 -0.368 0.000 0.948 93 H CA 0.601 56.542 56.048 -0.179 0.000 1.137 93 H CB 0.298 29.953 29.762 -0.177 0.000 1.440 93 H HN 0.167 nan 8.280 nan 0.000 0.444 94 F N 0.622 120.377 119.950 -0.324 0.000 2.383 94 F HA 0.117 4.644 4.527 0.000 0.000 0.287 94 F C 0.906 176.404 175.800 -0.503 0.000 1.069 94 F CA -0.186 57.417 58.000 -0.662 0.000 1.402 94 F CB 0.053 38.165 39.000 -1.481 0.000 1.116 94 F HN -0.100 nan 8.300 nan 0.000 0.549 95 L N 0.729 121.793 121.223 -0.266 0.000 2.477 95 L HA 0.390 4.730 4.340 0.000 0.000 0.272 95 L C 1.034 177.906 176.870 0.002 0.000 1.157 95 L CA 0.611 55.420 54.840 -0.051 0.000 0.889 95 L CB 0.141 42.216 42.059 0.027 0.000 1.158 95 L HN 0.499 nan 8.230 nan 0.000 0.473 96 G N 2.343 111.172 108.800 0.048 0.000 2.159 96 G HA2 -0.268 3.693 3.960 0.000 0.000 0.256 96 G HA3 -0.268 3.693 3.960 0.000 0.000 0.256 96 G C 0.274 175.169 174.900 -0.008 0.000 0.977 96 G CA 0.455 45.560 45.100 0.009 0.000 0.652 96 G HN 0.601 nan 8.290 nan 0.000 0.531 97 K N -0.045 120.363 120.400 0.015 0.000 2.409 97 K HA 0.619 4.939 4.320 0.000 0.000 0.252 97 K C -0.150 176.451 176.600 0.002 0.000 1.036 97 K CA -0.810 55.470 56.287 -0.012 0.000 0.871 97 K CB 1.166 33.641 32.500 -0.041 0.000 1.374 97 K HN 0.208 nan 8.250 nan 0.000 0.459 98 E N 2.684 122.849 120.200 -0.060 0.000 2.265 98 E HA 0.038 4.388 4.350 0.000 0.000 0.272 98 E C -0.194 176.333 176.600 -0.121 0.000 1.067 98 E CA 0.041 56.349 56.400 -0.153 0.000 0.900 98 E CB 0.100 29.712 29.700 -0.145 0.000 1.017 98 E HN 0.513 nan 8.360 nan 0.000 0.431 99 H N 1.406 120.300 119.070 -0.293 0.000 3.220 99 H HA 0.502 5.058 4.556 0.000 0.000 0.299 99 H C -1.034 173.955 175.328 -0.566 0.000 1.604 99 H CA -1.124 54.782 56.048 -0.236 0.000 1.260 99 H CB 0.828 30.654 29.762 0.106 0.000 1.846 99 H HN 0.284 nan 8.280 nan 0.000 0.632 100 F N 0.004 120.075 119.950 0.202 0.000 2.578 100 F HA 0.366 4.893 4.527 0.000 0.000 0.311 100 F C -0.426 175.411 175.800 0.063 0.000 1.094 100 F CA -0.890 57.115 58.000 0.009 0.000 0.923 100 F CB 2.251 41.290 39.000 0.065 0.000 1.230 100 F HN 0.364 nan 8.300 nan 0.000 0.450 101 N N 2.383 121.104 118.700 0.035 0.000 2.354 101 N HA 0.413 5.153 4.740 0.000 0.000 0.287 101 N C -1.711 173.740 175.510 -0.099 0.000 1.016 101 N CA -0.626 52.466 53.050 0.070 0.000 0.871 101 N CB 2.155 40.744 38.487 0.170 0.000 1.299 101 N HN 0.487 nan 8.380 nan 0.000 0.482 102 Y N 0.808 121.247 120.300 0.231 0.000 2.536 102 Y HA 0.457 5.007 4.550 0.000 0.000 0.347 102 Y C -0.298 175.976 175.900 0.624 0.000 1.000 102 Y CA -1.069 57.266 58.100 0.392 0.000 1.051 102 Y CB 1.548 40.160 38.460 0.253 0.000 1.259 102 Y HN 0.458 nan 8.280 nan 0.000 0.468 103 Y N -1.096 119.622 120.300 0.695 0.000 2.512 103 Y HA 0.880 5.430 4.550 0.000 0.000 0.348 103 Y C -0.666 175.632 175.900 0.663 0.000 0.990 103 Y CA -0.938 57.563 58.100 0.668 0.000 1.033 103 Y CB 2.254 40.956 38.460 0.402 0.000 1.259 103 Y HN 0.561 nan 8.280 nan 0.000 0.461 104 S N 1.874 117.852 115.700 0.463 0.000 2.656 104 S HA 0.610 5.080 4.470 0.000 0.000 0.273 104 S C -2.405 172.296 174.600 0.169 0.000 1.168 104 S CA -0.744 57.484 58.200 0.046 0.000 0.817 104 S CB 1.625 64.375 63.200 -0.749 0.000 1.146 104 S HN 0.821 nan 8.310 nan 0.000 0.475 105 L N 3.136 124.386 121.223 0.045 0.000 2.301 105 L HA 0.555 4.895 4.340 0.000 0.000 0.278 105 L C -1.084 175.721 176.870 -0.108 0.000 1.022 105 L CA -0.232 54.592 54.840 -0.027 0.000 0.854 105 L CB 0.989 43.072 42.059 0.039 0.000 1.226 105 L HN 0.612 nan 8.230 nan 0.000 0.429 106 D N 1.586 121.909 120.400 -0.129 0.000 2.280 106 D HA 0.199 4.839 4.640 0.000 0.000 0.243 106 D C 1.057 177.288 176.300 -0.116 0.000 1.129 106 D CA 0.002 53.933 54.000 -0.114 0.000 0.848 106 D CB 1.495 42.244 40.800 -0.084 0.000 1.107 106 D HN 0.631 nan 8.370 nan 0.000 0.471 107 T N 1.007 115.505 114.554 -0.094 0.000 3.160 107 T HA 0.155 4.505 4.350 0.000 0.000 0.257 107 T C 1.437 176.095 174.700 -0.071 0.000 1.147 107 T CA 0.441 62.488 62.100 -0.089 0.000 1.064 107 T CB 0.224 69.052 68.868 -0.067 0.000 0.949 107 T HN 0.317 nan 8.240 nan 0.000 0.526 108 A N 0.919 123.704 122.820 -0.059 0.000 1.997 108 A HA 0.533 4.853 4.320 0.000 0.000 0.212 108 A C 1.976 179.544 177.584 -0.027 0.000 1.178 108 A CA 0.265 52.279 52.037 -0.038 0.000 0.698 108 A CB -0.112 18.871 19.000 -0.028 0.000 0.842 108 A HN 0.489 nan 8.150 nan 0.000 0.458 109 L N -2.565 118.639 121.223 -0.031 0.000 2.803 109 L HA 0.464 4.804 4.340 0.000 0.000 0.246 109 L C 1.156 178.005 176.870 -0.034 0.000 1.100 109 L CA 0.414 55.253 54.840 -0.002 0.000 0.919 109 L CB 0.629 42.716 42.059 0.047 0.000 1.285 109 L HN 0.583 nan 8.230 nan 0.000 0.522 110 G N -0.690 108.045 108.800 -0.110 0.000 2.297 110 G HA2 -0.107 3.853 3.960 0.000 0.000 0.209 110 G HA3 -0.107 3.853 3.960 0.000 0.000 0.209 110 G C -0.891 173.818 174.900 -0.318 0.000 1.267 110 G CA -0.850 44.104 45.100 -0.243 0.000 1.127 110 G HN 0.073 nan 8.290 nan 0.000 0.498 111 H N 0.117 119.046 119.070 -0.234 0.000 2.815 111 H HA 0.493 5.050 4.556 0.000 0.000 0.350 111 H C 0.055 175.323 175.328 -0.100 0.000 1.080 111 H CA 0.473 56.263 56.048 -0.430 0.000 1.433 111 H CB 0.781 30.158 29.762 -0.641 0.000 1.432 111 H HN 0.403 nan 8.280 nan 0.000 0.592 112 L N 3.074 124.411 121.223 0.190 0.000 2.376 112 L HA 0.306 4.646 4.340 0.000 0.000 0.275 112 L C -0.545 176.653 176.870 0.548 0.000 0.987 112 L CA -0.852 54.204 54.840 0.360 0.000 0.828 112 L CB 2.096 44.383 42.059 0.380 0.000 1.249 112 L HN 0.268 nan 8.230 nan 0.000 0.409 113 V N 4.012 124.193 119.914 0.445 0.000 2.349 113 V HA 0.403 4.523 4.120 0.000 0.000 0.284 113 V C -0.874 175.480 176.094 0.433 0.000 1.014 113 V CA -0.474 62.082 62.300 0.425 0.000 0.826 113 V CB 1.556 33.510 31.823 0.219 0.000 1.009 113 V HN 0.489 nan 8.190 nan 0.000 0.431 114 F N 4.314 124.437 119.950 0.289 0.000 2.536 114 F HA 0.774 5.301 4.527 0.000 0.000 0.322 114 F C -0.011 175.926 175.800 0.229 0.000 1.144 114 F CA -0.217 57.901 58.000 0.197 0.000 0.924 114 F CB 1.972 41.022 39.000 0.084 0.000 1.181 114 F HN 0.384 nan 8.300 nan 0.000 0.438 115 S N 5.372 120.900 115.700 -0.287 0.000 2.690 115 S HA 0.902 5.372 4.470 0.000 0.000 0.291 115 S C -1.119 173.287 174.600 -0.323 0.000 1.138 115 S CA -0.652 57.406 58.200 -0.238 0.000 1.013 115 S CB 1.790 64.841 63.200 -0.248 0.000 1.053 115 S HN 0.770 nan 8.310 nan 0.000 0.539 116 L N -0.602 120.729 121.223 0.179 0.000 2.549 116 L HA 0.721 5.061 4.340 0.000 0.000 0.259 116 L C -1.116 176.055 176.870 0.501 0.000 0.934 116 L CA -0.713 54.341 54.840 0.357 0.000 0.865 116 L CB 1.659 43.790 42.059 0.119 0.000 1.352 116 L HN 0.564 nan 8.230 nan 0.000 0.410 117 K N 2.293 122.871 120.400 0.297 0.000 2.426 117 K HA 0.421 4.741 4.320 0.000 0.000 0.254 117 K C -1.931 174.727 176.600 0.096 0.000 0.936 117 K CA -0.672 55.651 56.287 0.060 0.000 0.801 117 K CB 1.700 33.914 32.500 -0.476 0.000 1.139 117 K HN 0.822 nan 8.250 nan 0.000 0.424 118 Y N 3.433 123.766 120.300 0.054 0.000 2.365 118 Y HA 0.323 4.873 4.550 0.000 0.000 0.340 118 Y C -0.909 174.926 175.900 -0.109 0.000 1.016 118 Y CA 0.244 58.361 58.100 0.028 0.000 1.196 118 Y CB 0.982 39.544 38.460 0.171 0.000 1.167 118 Y HN 0.692 nan 8.280 nan 0.000 0.509 119 D N 3.657 123.543 120.400 -0.856 0.000 2.570 119 D HA 0.600 5.240 4.640 0.000 0.000 0.244 119 D C -1.762 174.030 176.300 -0.847 0.000 1.178 119 D CA -0.379 53.159 54.000 -0.769 0.000 0.881 119 D CB 2.512 42.992 40.800 -0.534 0.000 1.453 119 D HN 0.370 nan 8.370 nan 0.000 0.447 120 V N 2.311 121.972 119.914 -0.422 0.000 2.656 120 V HA 0.492 4.612 4.120 0.000 0.000 0.307 120 V C -0.451 175.627 176.094 -0.026 0.000 1.051 120 V CA -0.876 61.297 62.300 -0.211 0.000 0.893 120 V CB 1.751 33.481 31.823 -0.154 0.000 0.999 120 V HN 0.519 nan 8.190 nan 0.000 0.426 121 I N 2.370 122.976 120.570 0.060 0.000 2.382 121 I HA 0.821 4.991 4.170 0.000 0.000 0.286 121 I C 0.606 176.736 176.117 0.022 0.000 1.002 121 I CA 0.502 61.831 61.300 0.049 0.000 1.135 121 I CB 0.590 38.624 38.000 0.056 0.000 1.288 121 I HN 0.870 nan 8.210 nan 0.000 0.448 122 G N 6.922 115.729 108.800 0.010 0.000 2.687 122 G HA2 -0.353 3.607 3.960 0.000 0.000 0.303 122 G HA3 -0.353 3.607 3.960 0.000 0.000 0.303 122 G C 0.372 175.275 174.900 0.005 0.000 1.209 122 G CA 0.845 45.949 45.100 0.007 0.000 0.968 122 G HN 0.962 nan 8.290 nan 0.000 0.549 123 D N 0.515 120.919 120.400 0.006 0.000 2.514 123 D HA 0.136 4.776 4.640 0.000 0.000 0.225 123 D C 0.926 177.229 176.300 0.005 0.000 1.159 123 D CA 0.199 54.203 54.000 0.007 0.000 0.823 123 D CB -0.084 40.722 40.800 0.010 0.000 1.097 123 D HN 0.585 nan 8.370 nan 0.000 0.519 124 Q N 1.324 121.128 119.800 0.008 0.000 2.281 124 Q HA 0.164 4.504 4.340 0.000 0.000 0.267 124 Q C -0.516 175.490 176.000 0.010 0.000 1.053 124 Q CA 0.325 56.135 55.803 0.012 0.000 0.905 124 Q CB 1.003 29.752 28.738 0.017 0.000 1.195 124 Q HN 0.213 nan 8.270 nan 0.000 0.398 125 E N 2.959 123.152 120.200 -0.011 0.000 2.200 125 E HA 0.143 4.493 4.350 0.000 0.000 0.283 125 E C -0.621 175.960 176.600 -0.032 0.000 1.015 125 E CA -0.277 56.073 56.400 -0.084 0.000 0.819 125 E CB 0.697 30.368 29.700 -0.048 0.000 1.081 125 E HN 0.553 nan 8.360 nan 0.000 0.397 126 H N 1.046 120.036 119.070 -0.134 0.000 2.896 126 H HA 0.730 5.286 4.556 0.000 0.000 0.318 126 H C -1.285 174.009 175.328 -0.057 0.000 1.409 126 H CA -1.237 54.765 56.048 -0.077 0.000 1.328 126 H CB 1.095 30.814 29.762 -0.072 0.000 1.940 126 H HN 0.344 nan 8.280 nan 0.000 0.665 127 L N 0.958 122.243 121.223 0.103 0.000 2.595 127 L HA 0.320 4.660 4.340 0.000 0.000 0.259 127 L C -0.802 176.206 176.870 0.229 0.000 1.033 127 L CA -0.379 54.534 54.840 0.122 0.000 0.901 127 L CB 0.950 43.131 42.059 0.203 0.000 1.151 127 L HN 0.779 nan 8.230 nan 0.000 0.453 128 R N 4.272 124.905 120.500 0.222 0.000 2.370 128 R HA 0.538 4.878 4.340 0.000 0.000 0.309 128 R C -1.324 175.206 176.300 0.383 0.000 1.059 128 R CA -0.092 56.160 56.100 0.254 0.000 0.981 128 R CB 0.361 30.743 30.300 0.136 0.000 0.972 128 R HN 0.628 nan 8.270 nan 0.000 0.437 129 L N 5.222 126.678 121.223 0.388 0.000 2.334 129 L HA 0.575 4.916 4.340 0.000 0.000 0.273 129 L C -0.906 176.285 176.870 0.534 0.000 1.013 129 L CA -1.291 53.840 54.840 0.484 0.000 0.816 129 L CB 1.754 44.091 42.059 0.464 0.000 1.278 129 L HN 0.539 nan 8.230 nan 0.000 0.431 130 L N 3.600 125.125 121.223 0.503 0.000 2.611 130 L HA 0.486 4.826 4.340 0.000 0.000 0.263 130 L C -1.379 175.785 176.870 0.491 0.000 0.969 130 L CA 0.113 55.187 54.840 0.390 0.000 0.894 130 L CB 1.716 43.833 42.059 0.097 0.000 1.229 130 L HN 0.470 nan 8.230 nan 0.000 0.416 131 L N 4.402 125.937 121.223 0.519 0.000 2.322 131 L HA 0.684 5.024 4.340 0.000 0.000 0.281 131 L C -0.697 176.372 176.870 0.332 0.000 1.014 131 L CA -0.506 54.636 54.840 0.503 0.000 0.815 131 L CB 1.202 43.446 42.059 0.308 0.000 1.247 131 L HN 0.610 nan 8.230 nan 0.000 0.421 132 R N 2.695 123.385 120.500 0.317 0.000 2.387 132 R HA 0.438 4.778 4.340 0.000 0.000 0.314 132 R C -0.458 175.979 176.300 0.228 0.000 0.958 132 R CA -0.441 55.811 56.100 0.253 0.000 0.846 132 R CB 1.957 32.456 30.300 0.332 0.000 1.147 132 R HN 0.656 nan 8.270 nan 0.000 0.447 133 T N -0.446 114.202 114.554 0.155 0.000 2.948 133 T HA 0.162 4.513 4.350 0.000 0.000 0.285 133 T C 0.932 175.714 174.700 0.137 0.000 1.019 133 T CA -0.823 61.362 62.100 0.142 0.000 1.013 133 T CB 1.350 70.294 68.868 0.127 0.000 1.117 133 T HN 0.587 nan 8.240 nan 0.000 0.533 134 K N 0.226 120.694 120.400 0.113 0.000 2.642 134 K HA -0.009 4.311 4.320 0.000 0.000 0.194 134 K C 0.990 177.655 176.600 0.109 0.000 1.039 134 K CA 0.745 57.101 56.287 0.115 0.000 0.947 134 K CB -0.530 32.007 32.500 0.063 0.000 0.784 134 K HN 0.601 nan 8.250 nan 0.000 0.491 135 C N -1.856 117.502 119.300 0.097 0.000 3.897 135 C HA 0.275 4.735 4.460 0.000 0.000 0.522 135 C C 0.222 175.228 174.990 0.026 0.000 1.127 135 C CA -0.535 58.523 59.018 0.068 0.000 2.479 135 C CB 0.435 28.211 27.740 0.060 0.000 3.370 135 C HN 0.303 nan 8.230 nan 0.000 0.424 136 R N 0.294 120.762 120.500 -0.054 0.000 3.045 136 R HA 0.532 4.872 4.340 0.000 0.000 0.245 136 R C -1.399 174.760 176.300 -0.236 0.000 1.333 136 R CA 0.122 56.102 56.100 -0.201 0.000 1.036 136 R CB 1.432 31.483 30.300 -0.415 0.000 1.340 136 R HN 0.295 nan 8.270 nan 0.000 0.488 137 T N 0.893 115.239 114.554 -0.346 0.000 3.170 137 T HA 0.456 4.806 4.350 0.000 0.000 0.315 137 T C -1.693 172.904 174.700 -0.170 0.000 0.967 137 T CA -0.457 61.527 62.100 -0.193 0.000 1.024 137 T CB -0.008 68.852 68.868 -0.015 0.000 1.018 137 T HN 0.273 nan 8.240 nan 0.000 0.449 138 Y N 4.520 124.917 120.300 0.162 0.000 2.313 138 Y HA 0.479 5.029 4.550 0.000 0.000 0.332 138 Y C 0.804 176.842 175.900 0.230 0.000 1.071 138 Y CA -0.816 57.380 58.100 0.159 0.000 1.169 138 Y CB 0.779 39.306 38.460 0.112 0.000 1.192 138 Y HN 0.596 nan 8.280 nan 0.000 0.487 139 H N 2.953 122.182 119.070 0.266 0.000 2.600 139 H HA 0.488 5.044 4.556 0.000 0.000 0.357 139 H C -1.764 173.666 175.328 0.170 0.000 1.106 139 H CA -0.709 55.463 56.048 0.207 0.000 1.193 139 H CB 1.984 31.841 29.762 0.158 0.000 1.594 139 H HN 0.745 nan 8.280 nan 0.000 0.526 140 D N 3.168 123.323 120.400 -0.408 0.000 2.706 140 D HA 0.171 4.811 4.640 0.000 0.000 0.225 140 D C -1.346 174.784 176.300 -0.284 0.000 1.241 140 D CA -0.367 53.394 54.000 -0.397 0.000 0.784 140 D CB 2.555 43.285 40.800 -0.116 0.000 1.521 140 D HN 0.259 nan 8.370 nan 0.000 0.461 141 V N 3.371 123.148 119.914 -0.229 0.000 2.465 141 V HA 0.517 4.637 4.120 0.000 0.000 0.279 141 V C 0.309 176.398 176.094 -0.009 0.000 1.045 141 V CA -0.401 61.853 62.300 -0.076 0.000 0.938 141 V CB 1.200 32.939 31.823 -0.140 0.000 0.986 141 V HN 0.414 nan 8.190 nan 0.000 0.467 142 I N 7.350 127.962 120.570 0.070 0.000 2.410 142 I HA 0.396 4.566 4.170 0.000 0.000 0.286 142 I C -2.334 173.833 176.117 0.085 0.000 1.009 142 I CA -1.973 59.364 61.300 0.062 0.000 1.111 142 I CB 2.607 40.650 38.000 0.071 0.000 1.262 142 I HN 0.452 nan 8.210 nan 0.000 0.443 143 P HA 0.367 nan 4.420 nan 0.000 0.274 143 P C -0.947 176.365 177.300 0.020 0.000 1.231 143 P CA -0.304 62.827 63.100 0.052 0.000 0.790 143 P CB 2.086 33.801 31.700 0.026 0.000 0.951 144 I N 0.638 121.210 120.570 0.002 0.000 2.644 144 I HA 0.201 4.371 4.170 0.000 0.000 0.291 144 I C 0.266 176.358 176.117 -0.043 0.000 1.180 144 I CA -0.108 61.165 61.300 -0.045 0.000 1.040 144 I CB 1.925 39.861 38.000 -0.107 0.000 1.255 144 I HN 0.267 nan 8.210 nan 0.000 0.422 145 S N 3.607 119.277 115.700 -0.050 0.000 2.206 145 S HA 0.134 4.604 4.470 0.000 0.000 0.233 145 S C 0.427 175.002 174.600 -0.042 0.000 1.255 145 S CA -0.364 57.816 58.200 -0.033 0.000 1.010 145 S CB 0.141 63.324 63.200 -0.027 0.000 0.970 145 S HN 0.739 nan 8.310 nan 0.000 0.437 146 C N 2.074 121.356 119.300 -0.030 0.000 2.329 146 C HA 0.312 4.772 4.460 0.000 0.000 0.399 146 C C 1.809 176.768 174.990 -0.052 0.000 1.323 146 C CA -0.439 58.558 59.018 -0.035 0.000 1.721 146 C CB -2.490 25.243 27.740 -0.011 0.000 2.124 146 C HN 0.571 nan 8.230 nan 0.000 0.585 147 L N 0.941 122.116 121.223 -0.079 0.000 2.651 147 L HA -0.133 4.208 4.340 0.000 0.000 0.236 147 L C 2.248 179.065 176.870 -0.089 0.000 1.173 147 L CA 1.545 56.336 54.840 -0.081 0.000 0.843 147 L CB -0.344 41.657 42.059 -0.098 0.000 0.964 147 L HN 0.730 nan 8.230 nan 0.000 0.454 148 T N -1.206 113.292 114.554 -0.093 0.000 11.518 148 T HA -0.421 3.929 4.350 0.000 0.000 0.419 148 T C 0.675 175.348 174.700 -0.044 0.000 1.444 148 T CA 1.932 63.999 62.100 -0.056 0.000 2.411 148 T CB -0.905 67.951 68.868 -0.019 0.000 2.890 148 T HN 0.657 nan 8.240 nan 0.000 0.966 149 E N 0.858 121.029 120.200 -0.048 0.000 2.351 149 E HA 0.186 4.536 4.350 0.000 0.000 0.266 149 E C -0.934 175.630 176.600 -0.060 0.000 1.031 149 E CA -0.182 56.209 56.400 -0.016 0.000 0.911 149 E CB -0.073 29.618 29.700 -0.015 0.000 0.986 149 E HN 0.566 nan 8.360 nan 0.000 0.446 150 F N 6.317 126.253 119.950 -0.023 0.000 2.375 150 F HA 0.256 4.783 4.527 0.000 0.000 0.362 150 F C -1.694 174.091 175.800 -0.025 0.000 1.129 150 F CA -2.172 55.812 58.000 -0.027 0.000 1.154 150 F CB 1.062 40.026 39.000 -0.061 0.000 1.205 150 F HN 0.391 nan 8.300 nan 0.000 0.513 151 P HA -0.097 nan 4.420 nan 0.000 0.258 151 P C -0.819 176.541 177.300 0.099 0.000 1.172 151 P CA 0.150 63.309 63.100 0.098 0.000 0.762 151 P CB 0.132 31.880 31.700 0.081 0.000 0.764 152 N N 2.040 120.767 118.700 0.045 0.000 2.381 152 N HA -0.066 4.674 4.740 0.000 0.000 0.241 152 N C 0.989 176.481 175.510 -0.030 0.000 1.279 152 N CA -0.307 52.742 53.050 -0.002 0.000 0.896 152 N CB 0.175 38.656 38.487 -0.009 0.000 1.118 152 N HN 0.096 nan 8.380 nan 0.000 0.438 153 V N 1.438 121.285 119.914 -0.112 0.000 2.568 153 V HA -0.217 3.903 4.120 0.000 0.000 0.253 153 V C 1.699 177.751 176.094 -0.071 0.000 1.072 153 V CA 1.804 63.986 62.300 -0.198 0.000 1.084 153 V CB -0.447 31.026 31.823 -0.585 0.000 0.676 153 V HN 0.629 nan 8.190 nan 0.000 0.469 154 V N -0.522 119.417 119.914 0.040 0.000 2.323 154 V HA -0.267 3.853 4.120 0.000 0.000 0.244 154 V C 2.382 178.496 176.094 0.034 0.000 1.041 154 V CA 2.252 64.625 62.300 0.121 0.000 1.025 154 V CB -0.818 31.047 31.823 0.070 0.000 0.656 154 V HN 0.550 nan 8.190 nan 0.000 0.451 155 Q N -0.630 119.176 119.800 0.009 0.000 2.061 155 Q HA -0.241 4.099 4.340 0.000 0.000 0.204 155 Q C 2.336 178.331 176.000 -0.009 0.000 0.984 155 Q CA 2.050 57.853 55.803 0.000 0.000 0.846 155 Q CB -0.285 28.458 28.738 0.008 0.000 0.902 155 Q HN 0.539 nan 8.270 nan 0.000 0.421 156 M N -0.230 119.374 119.600 0.006 0.000 2.080 156 M HA -0.236 4.244 4.480 0.000 0.000 0.260 156 M C 2.356 178.615 176.300 -0.068 0.000 1.068 156 M CA 1.567 56.891 55.300 0.041 0.000 1.109 156 M CB -0.395 32.292 32.600 0.145 0.000 1.342 156 M HN 0.321 nan 8.290 nan 0.000 0.405 157 A N 0.434 123.093 122.820 -0.268 0.000 1.892 157 A HA -0.227 4.093 4.320 0.000 0.000 0.218 157 A C 2.023 179.454 177.584 -0.254 0.000 1.188 157 A CA 2.026 53.713 52.037 -0.583 0.000 0.631 157 A CB -0.649 18.052 19.000 -0.498 0.000 0.822 157 A HN 0.473 nan 8.150 nan 0.000 0.447 158 K N -0.445 119.885 120.400 -0.118 0.000 2.362 158 K HA 0.064 4.384 4.320 0.000 0.000 0.200 158 K C 1.383 177.940 176.600 -0.072 0.000 1.046 158 K CA 0.831 57.072 56.287 -0.077 0.000 0.952 158 K CB -0.259 32.215 32.500 -0.043 0.000 0.753 158 K HN 0.516 nan 8.250 nan 0.000 0.466 159 L N -0.104 121.085 121.223 -0.057 0.000 2.554 159 L HA -0.015 4.325 4.340 0.000 0.000 0.226 159 L C 1.821 178.671 176.870 -0.033 0.000 1.137 159 L CA 0.292 55.113 54.840 -0.031 0.000 0.863 159 L CB 0.199 42.260 42.059 0.003 0.000 0.985 159 L HN -0.023 nan 8.230 nan 0.000 0.451 160 V N -1.975 117.907 119.914 -0.054 0.000 3.548 160 V HA 0.169 4.289 4.120 0.000 0.000 0.279 160 V C -0.200 175.820 176.094 -0.124 0.000 1.446 160 V CA 0.029 62.306 62.300 -0.038 0.000 1.023 160 V CB 1.282 33.142 31.823 0.060 0.000 0.820 160 V HN 0.450 nan 8.190 nan 0.000 0.438 161 C N 1.485 120.685 119.300 -0.168 0.000 2.789 161 C HA 0.431 4.891 4.460 0.000 0.000 0.367 161 C C 1.297 176.185 174.990 -0.169 0.000 1.062 161 C CA -0.307 58.550 59.018 -0.268 0.000 1.297 161 C CB 1.100 28.698 27.740 -0.237 0.000 1.794 161 C HN 0.601 nan 8.230 nan 0.000 0.474 162 E N 1.784 121.886 120.200 -0.163 0.000 2.152 162 E HA -0.122 4.229 4.350 0.000 0.000 0.192 162 E C 0.679 177.234 176.600 -0.074 0.000 0.983 162 E CA 1.333 57.673 56.400 -0.100 0.000 0.818 162 E CB -0.091 29.558 29.700 -0.085 0.000 0.758 162 E HN 0.761 nan 8.360 nan 0.000 0.467 163 D N 1.174 121.527 120.400 -0.079 0.000 2.378 163 D HA 0.000 4.640 4.640 0.000 0.000 0.222 163 D C 0.078 176.361 176.300 -0.028 0.000 0.980 163 D CA 0.209 54.183 54.000 -0.043 0.000 0.907 163 D CB 0.078 40.861 40.800 -0.028 0.000 0.899 163 D HN -0.037 nan 8.370 nan 0.000 0.527 164 V N 1.703 121.599 119.914 -0.030 0.000 2.485 164 V HA -0.005 4.115 4.120 0.000 0.000 0.287 164 V C 0.581 176.659 176.094 -0.027 0.000 1.022 164 V CA 0.204 62.496 62.300 -0.012 0.000 1.067 164 V CB 0.451 32.280 31.823 0.010 0.000 0.967 164 V HN 0.169 nan 8.190 nan 0.000 0.479 165 N N 4.637 123.312 118.700 -0.042 0.000 2.707 165 N HA 0.423 5.163 4.740 0.000 0.000 0.249 165 N C -1.360 174.097 175.510 -0.089 0.000 1.299 165 N CA -0.219 52.798 53.050 -0.055 0.000 0.769 165 N CB 1.419 39.879 38.487 -0.044 0.000 1.236 165 N HN 0.435 nan 8.380 nan 0.000 0.524 166 V N 0.855 120.692 119.914 -0.128 0.000 2.960 166 V HA 0.325 4.445 4.120 0.000 0.000 0.315 166 V C 0.787 176.774 176.094 -0.179 0.000 1.087 166 V CA -0.786 61.392 62.300 -0.204 0.000 0.982 166 V CB 2.057 33.637 31.823 -0.405 0.000 1.039 166 V HN 0.379 nan 8.190 nan 0.000 0.437 167 D N 1.539 121.833 120.400 -0.175 0.000 2.077 167 D HA -0.040 4.600 4.640 0.000 0.000 0.196 167 D C 0.879 177.077 176.300 -0.170 0.000 0.986 167 D CA 1.450 55.369 54.000 -0.136 0.000 0.829 167 D CB 0.272 41.011 40.800 -0.102 0.000 0.983 167 D HN 0.626 nan 8.370 nan 0.000 0.453 168 R N -0.636 119.691 120.500 -0.290 0.000 2.734 168 R HA 0.316 4.656 4.340 0.000 0.000 0.271 168 R C -1.776 174.194 176.300 -0.549 0.000 1.021 168 R CA -0.643 55.267 56.100 -0.316 0.000 0.893 168 R CB 0.212 30.346 30.300 -0.277 0.000 1.244 168 R HN -0.125 nan 8.270 nan 0.000 0.464 169 F N 0.876 120.616 119.950 -0.350 0.000 2.399 169 F HA 0.476 5.003 4.527 0.000 0.000 0.334 169 F C -0.239 175.364 175.800 -0.329 0.000 1.097 169 F CA -0.408 57.423 58.000 -0.281 0.000 1.076 169 F CB 1.284 40.248 39.000 -0.060 0.000 1.162 169 F HN 0.298 nan 8.300 nan 0.000 0.495 170 Y N 3.290 123.657 120.300 0.111 0.000 2.323 170 Y HA 0.355 4.905 4.550 -0.000 0.000 0.331 170 Y C -2.120 173.930 175.900 0.251 0.000 1.092 170 Y CA -2.615 55.492 58.100 0.011 0.000 1.150 170 Y CB 0.721 38.945 38.460 -0.393 0.000 1.200 170 Y HN 0.310 nan 8.280 nan 0.000 0.472 171 P HA 0.091 nan 4.420 nan 0.000 0.279 171 P C -0.666 176.804 177.300 0.283 0.000 1.239 171 P CA -0.198 63.013 63.100 0.185 0.000 0.789 171 P CB 1.542 33.309 31.700 0.112 0.000 0.933 172 V N 4.967 124.981 119.914 0.167 0.000 2.530 172 V HA 0.092 4.212 4.120 0.000 0.000 0.282 172 V C 1.410 177.556 176.094 0.086 0.000 1.048 172 V CA 0.306 62.705 62.300 0.166 0.000 0.997 172 V CB 0.453 32.350 31.823 0.123 0.000 0.987 172 V HN 0.460 nan 8.190 nan 0.000 0.477 173 L N 4.381 125.669 121.223 0.110 0.000 3.086 173 L HA 0.304 4.644 4.340 0.000 0.000 0.274 173 L C 0.029 176.972 176.870 0.121 0.000 1.184 173 L CA -0.195 54.697 54.840 0.088 0.000 1.002 173 L CB 0.207 42.320 42.059 0.090 0.000 1.383 173 L HN 0.567 nan 8.230 nan 0.000 0.582 174 Y N 3.467 123.755 120.300 -0.020 0.000 2.531 174 Y HA 0.244 4.794 4.550 0.000 0.000 0.347 174 Y C -1.668 174.199 175.900 -0.054 0.000 1.024 174 Y CA -3.025 55.053 58.100 -0.037 0.000 1.306 174 Y CB 0.754 39.174 38.460 -0.066 0.000 1.149 174 Y HN -0.042 nan 8.280 nan 0.000 0.527 175 P HA -0.101 nan 4.420 nan 0.000 0.231 175 P C 0.757 177.796 177.300 -0.435 0.000 1.158 175 P CA 1.247 64.180 63.100 -0.279 0.000 0.763 175 P CB 0.343 31.933 31.700 -0.184 0.000 0.805 176 K N -0.849 119.009 120.400 -0.902 0.000 2.367 176 K HA 0.263 4.583 4.320 0.000 0.000 0.194 176 K C 1.813 178.147 176.600 -0.442 0.000 1.027 176 K CA 0.300 56.143 56.287 -0.740 0.000 1.075 176 K CB -0.558 31.340 32.500 -1.005 0.000 0.845 176 K HN -0.129 nan 8.250 nan 0.000 0.529 177 A N 0.691 123.302 122.820 -0.349 0.000 1.903 177 A HA -0.278 4.042 4.320 0.000 0.000 0.219 177 A C 2.069 179.664 177.584 0.019 0.000 1.191 177 A CA 2.540 54.562 52.037 -0.026 0.000 0.638 177 A CB -1.199 17.835 19.000 0.056 0.000 0.823 177 A HN 0.477 nan 8.150 nan 0.000 0.451 178 S N -0.935 114.799 115.700 0.057 0.000 2.402 178 S HA -0.209 4.261 4.470 0.000 0.000 0.233 178 S C 2.038 176.727 174.600 0.148 0.000 1.030 178 S CA 1.397 59.728 58.200 0.218 0.000 1.003 178 S CB -0.418 62.937 63.200 0.258 0.000 0.813 178 S HN 0.529 nan 8.310 nan 0.000 0.477 179 R N 0.145 120.670 120.500 0.042 0.000 2.127 179 R HA 0.209 4.549 4.340 0.000 0.000 0.217 179 R C 2.058 178.365 176.300 0.012 0.000 1.074 179 R CA 0.470 56.586 56.100 0.026 0.000 0.991 179 R CB -0.625 29.666 30.300 -0.015 0.000 0.895 179 R HN 0.381 nan 8.270 nan 0.000 0.450 180 L N 0.835 122.059 121.223 0.003 0.000 2.093 180 L HA -0.103 4.237 4.340 0.000 0.000 0.208 180 L C 2.257 179.130 176.870 0.005 0.000 1.085 180 L CA 1.438 56.286 54.840 0.014 0.000 0.755 180 L CB -0.873 41.203 42.059 0.028 0.000 0.904 180 L HN 0.129 nan 8.230 nan 0.000 0.435 181 I N -1.527 119.009 120.570 -0.057 0.000 2.163 181 I HA -0.248 3.922 4.170 0.000 0.000 0.240 181 I C 2.545 178.505 176.117 -0.262 0.000 1.081 181 I CA 0.810 61.999 61.300 -0.185 0.000 1.353 181 I CB -0.406 37.357 38.000 -0.396 0.000 1.054 181 I HN 0.005 nan 8.210 nan 0.000 0.407 182 V N 0.081 119.829 119.914 -0.277 0.000 2.568 182 V HA -0.315 3.805 4.120 0.000 0.000 0.253 182 V C 2.383 178.465 176.094 -0.020 0.000 1.072 182 V CA 2.595 64.827 62.300 -0.113 0.000 1.084 182 V CB -0.370 31.540 31.823 0.145 0.000 0.676 182 V HN 0.480 nan 8.190 nan 0.000 0.469 183 T N -1.096 113.469 114.554 0.018 0.000 3.043 183 T HA -0.049 4.301 4.350 0.000 0.000 0.263 183 T C 1.334 176.104 174.700 0.116 0.000 1.094 183 T CA 1.198 63.330 62.100 0.053 0.000 1.127 183 T CB -0.213 68.685 68.868 0.049 0.000 0.905 183 T HN 0.680 nan 8.240 nan 0.000 0.490 184 F N 1.699 121.644 119.950 -0.009 0.000 2.234 184 F HA 0.083 4.610 4.527 0.000 0.000 0.296 184 F C 1.811 177.710 175.800 0.164 0.000 1.089 184 F CA 0.936 58.976 58.000 0.067 0.000 1.343 184 F CB -0.124 38.876 39.000 -0.000 0.000 1.040 184 F HN 0.036 nan 8.300 nan 0.000 0.498 185 D N 0.369 120.646 120.400 -0.206 0.000 2.183 185 D HA -0.107 4.533 4.640 0.000 0.000 0.203 185 D C 1.123 177.254 176.300 -0.282 0.000 0.969 185 D CA 1.104 54.905 54.000 -0.332 0.000 0.842 185 D CB -0.236 40.459 40.800 -0.176 0.000 0.957 185 D HN 0.521 nan 8.370 nan 0.000 0.484 186 E N 0.530 120.640 120.200 -0.150 0.000 2.370 186 E HA -0.011 4.339 4.350 0.000 0.000 0.194 186 E C 1.282 177.827 176.600 -0.091 0.000 1.057 186 E CA -0.134 56.191 56.400 -0.125 0.000 1.011 186 E CB 0.061 29.726 29.700 -0.058 0.000 1.132 186 E HN 0.543 nan 8.360 nan 0.000 0.450 187 H N -0.975 118.011 119.070 -0.141 0.000 2.562 187 H HA 0.027 4.583 4.556 0.000 0.000 0.267 187 H C 1.641 176.940 175.328 -0.048 0.000 0.959 187 H CA 0.844 56.840 56.048 -0.087 0.000 1.204 187 H CB 0.255 29.969 29.762 -0.080 0.000 1.430 187 H HN 0.181 nan 8.280 nan 0.000 0.545 188 V N -0.246 119.352 119.914 -0.525 0.000 3.649 188 V HA 0.254 4.374 4.120 0.000 0.000 0.275 188 V C 0.780 176.783 176.094 -0.152 0.000 1.281 188 V CA -0.199 61.925 62.300 -0.293 0.000 1.143 188 V CB -0.781 30.825 31.823 -0.361 0.000 0.892 188 V HN 0.143 nan 8.190 nan 0.000 0.441 189 I N 2.656 123.150 120.570 -0.127 0.000 2.353 189 I HA 0.529 4.699 4.170 0.000 0.000 0.293 189 I C 0.285 176.409 176.117 0.012 0.000 0.992 189 I CA -0.211 61.079 61.300 -0.016 0.000 1.268 189 I CB 1.588 39.535 38.000 -0.089 0.000 1.387 189 I HN 0.288 nan 8.210 nan 0.000 0.478 190 S N 2.645 118.365 115.700 0.033 0.000 2.537 190 S HA 0.418 4.889 4.470 0.000 0.000 0.301 190 S C 0.039 174.410 174.600 -0.382 0.000 1.092 190 S CA -0.861 57.190 58.200 -0.248 0.000 1.048 190 S CB 1.762 64.697 63.200 -0.442 0.000 1.053 190 S HN 0.649 nan 8.310 nan 0.000 0.501 191 N N 1.375 119.832 118.700 -0.405 0.000 2.424 191 N HA 0.097 4.837 4.740 0.000 0.000 0.178 191 N C -0.157 175.029 175.510 -0.539 0.000 1.060 191 N CA 0.182 53.024 53.050 -0.346 0.000 0.901 191 N CB 0.087 38.437 38.487 -0.229 0.000 0.979 191 N HN 0.773 nan 8.380 nan 0.000 0.451 192 N N -0.109 118.042 118.700 -0.915 0.000 2.284 192 N HA 0.352 5.092 4.740 0.000 0.000 0.289 192 N C -1.668 173.006 175.510 -1.394 0.000 1.179 192 N CA -0.555 51.814 53.050 -1.136 0.000 0.774 192 N CB 1.617 39.097 38.487 -1.677 0.000 1.548 192 N HN -0.206 nan 8.380 nan 0.000 0.473 193 F N 0.266 119.788 119.950 -0.712 0.000 2.569 193 F HA 0.372 4.899 4.527 0.000 0.000 0.312 193 F C -0.321 175.047 175.800 -0.720 0.000 1.109 193 F CA -0.851 56.682 58.000 -0.778 0.000 0.919 193 F CB 2.312 40.658 39.000 -1.090 0.000 1.211 193 F HN 0.349 nan 8.300 nan 0.000 0.446 194 K N 2.637 122.770 120.400 -0.445 0.000 2.367 194 K HA 0.685 5.005 4.320 0.000 0.000 0.263 194 K C -1.662 174.615 176.600 -0.538 0.000 1.000 194 K CA -0.450 55.578 56.287 -0.431 0.000 0.891 194 K CB 1.117 33.553 32.500 -0.106 0.000 1.117 194 K HN 0.261 nan 8.250 nan 0.000 0.443 195 F N 0.782 120.498 119.950 -0.390 0.000 2.557 195 F HA 0.596 5.123 4.527 0.000 0.000 0.336 195 F C 0.937 176.707 175.800 -0.050 0.000 1.058 195 F CA -0.898 56.960 58.000 -0.237 0.000 0.988 195 F CB 1.724 40.515 39.000 -0.347 0.000 1.275 195 F HN 0.665 nan 8.300 nan 0.000 0.488 196 G N -0.043 108.974 108.800 0.361 0.000 2.432 196 G HA2 0.616 4.576 3.960 0.000 0.000 0.331 196 G HA3 0.616 4.576 3.960 0.000 0.000 0.331 196 G C -1.939 173.187 174.900 0.377 0.000 1.170 196 G CA -0.744 44.577 45.100 0.368 0.000 0.943 196 G HN 0.459 nan 8.290 nan 0.000 0.483 197 V N 1.526 121.647 119.914 0.346 0.000 2.588 197 V HA 0.574 4.694 4.120 0.000 0.000 0.304 197 V C -0.436 175.814 176.094 0.260 0.000 1.042 197 V CA -0.580 61.900 62.300 0.300 0.000 0.877 197 V CB 1.361 33.341 31.823 0.261 0.000 0.996 197 V HN 0.652 nan 8.190 nan 0.000 0.425 198 I N 3.967 124.676 120.570 0.230 0.000 2.582 198 I HA 0.451 4.621 4.170 0.000 0.000 0.292 198 I C -1.218 175.011 176.117 0.185 0.000 1.066 198 I CA -0.727 60.631 61.300 0.098 0.000 1.053 198 I CB 2.283 40.266 38.000 -0.028 0.000 1.241 198 I HN 0.677 nan 8.210 nan 0.000 0.421 199 Y N 5.210 125.438 120.300 -0.119 0.000 2.335 199 Y HA 0.368 4.918 4.550 0.000 0.000 0.339 199 Y C -0.116 175.707 175.900 -0.128 0.000 0.987 199 Y CA -0.399 57.573 58.100 -0.213 0.000 1.140 199 Y CB 1.139 39.157 38.460 -0.737 0.000 1.173 199 Y HN 0.548 nan 8.280 nan 0.000 0.486 200 Q N 6.733 126.198 119.800 -0.558 0.000 2.398 200 Q HA 0.249 4.589 4.340 0.000 0.000 0.251 200 Q C -1.133 174.371 176.000 -0.826 0.000 0.999 200 Q CA -0.964 54.530 55.803 -0.516 0.000 0.874 200 Q CB 0.581 29.183 28.738 -0.227 0.000 1.215 200 Q HN 0.697 nan 8.270 nan 0.000 0.470 201 K N 2.301 122.234 120.400 -0.779 0.000 2.132 201 K HA 0.364 4.685 4.320 0.000 0.000 0.241 201 K C 0.468 176.935 176.600 -0.221 0.000 1.000 201 K CA -0.714 55.236 56.287 -0.561 0.000 0.911 201 K CB 0.905 33.184 32.500 -0.369 0.000 1.093 201 K HN 0.449 nan 8.250 nan 0.000 0.460 202 L N -0.220 120.939 121.223 -0.106 0.000 3.629 202 L HA -0.316 4.024 4.340 0.000 0.000 0.053 202 L C 0.777 177.615 176.870 -0.054 0.000 4.215 202 L CA 3.073 57.883 54.840 -0.051 0.000 0.846 202 L CB -1.467 40.572 42.059 -0.034 0.000 3.418 202 L HN 1.155 nan 8.230 nan 0.000 0.742 203 G N -1.875 106.893 108.800 -0.053 0.000 4.973 203 G HA2 0.638 4.598 3.960 0.000 0.000 0.211 203 G HA3 0.638 4.598 3.960 0.000 0.000 0.211 203 G C -0.230 174.650 174.900 -0.033 0.000 0.784 203 G CA 0.268 45.345 45.100 -0.039 0.000 0.657 203 G HN 0.796 nan 8.290 nan 0.000 0.480 204 A N 0.148 122.940 122.820 -0.047 0.000 2.406 204 A HA 0.705 5.025 4.320 0.000 0.000 0.243 204 A C 1.374 178.958 177.584 -0.000 0.000 1.082 204 A CA 1.003 53.024 52.037 -0.026 0.000 0.786 204 A CB 0.583 19.555 19.000 -0.046 0.000 1.029 204 A HN 0.996 nan 8.150 nan 0.000 0.495 205 T N -2.273 112.283 114.554 0.004 0.000 3.434 205 T HA 0.163 4.514 4.350 0.000 0.000 0.279 205 T C 1.023 175.714 174.700 -0.016 0.000 0.955 205 T CA 0.611 62.703 62.100 -0.013 0.000 1.048 205 T CB -0.988 67.867 68.868 -0.021 0.000 1.186 205 T HN 1.161 nan 8.240 nan 0.000 0.485 206 S N 1.172 116.878 115.700 0.011 0.000 2.652 206 S HA 0.425 4.895 4.470 0.000 0.000 0.267 206 S C 0.984 175.632 174.600 0.079 0.000 1.201 206 S CA -0.662 57.552 58.200 0.024 0.000 0.996 206 S CB 1.227 64.442 63.200 0.026 0.000 1.054 206 S HN 0.329 nan 8.310 nan 0.000 0.561 207 E N 0.540 120.798 120.200 0.095 0.000 2.008 207 E HA -0.151 4.199 4.350 0.000 0.000 0.191 207 E C 2.033 178.794 176.600 0.267 0.000 0.986 207 E CA 1.127 57.643 56.400 0.193 0.000 0.807 207 E CB -0.293 29.451 29.700 0.075 0.000 0.766 207 E HN 0.856 nan 8.360 nan 0.000 0.450 208 E N 0.866 121.159 120.200 0.155 0.000 2.204 208 E HA -0.210 4.140 4.350 0.000 0.000 0.195 208 E C 1.835 178.532 176.600 0.163 0.000 0.990 208 E CA 0.744 57.243 56.400 0.164 0.000 0.821 208 E CB 0.121 29.876 29.700 0.092 0.000 0.750 208 E HN 0.219 nan 8.360 nan 0.000 0.477 209 E N -0.032 120.238 120.200 0.116 0.000 2.130 209 E HA -0.225 4.125 4.350 0.000 0.000 0.196 209 E C 2.046 178.687 176.600 0.068 0.000 0.998 209 E CA 1.286 57.731 56.400 0.074 0.000 0.806 209 E CB 0.022 29.747 29.700 0.041 0.000 0.738 209 E HN 0.357 nan 8.360 nan 0.000 0.459 210 L N -1.003 120.287 121.223 0.111 0.000 2.071 210 L HA -0.029 4.311 4.340 0.000 0.000 0.201 210 L C 2.081 178.976 176.870 0.042 0.000 1.076 210 L CA 0.665 55.526 54.840 0.034 0.000 0.755 210 L CB -0.446 41.632 42.059 0.031 0.000 0.915 210 L HN 0.027 nan 8.230 nan 0.000 0.445 211 F N 0.101 120.110 119.950 0.099 0.000 2.583 211 F HA -0.110 4.417 4.527 0.000 0.000 0.297 211 F C 2.100 177.990 175.800 0.150 0.000 1.131 211 F CA 0.750 58.824 58.000 0.122 0.000 1.467 211 F CB -0.161 38.905 39.000 0.110 0.000 1.097 211 F HN 0.012 nan 8.300 nan 0.000 0.586 212 S N -1.895 113.973 115.700 0.280 0.000 2.523 212 S HA 0.036 4.506 4.470 0.000 0.000 0.217 212 S C 0.699 175.385 174.600 0.142 0.000 0.996 212 S CA -0.097 58.282 58.200 0.298 0.000 0.921 212 S CB -0.017 63.359 63.200 0.293 0.000 0.829 212 S HN 0.039 nan 8.310 nan 0.000 0.495 213 T N 4.090 118.694 114.554 0.083 0.000 2.792 213 T HA 0.095 4.445 4.350 0.000 0.000 0.286 213 T C 0.038 174.733 174.700 -0.007 0.000 0.970 213 T CA 0.511 62.630 62.100 0.031 0.000 1.187 213 T CB -0.242 68.653 68.868 0.046 0.000 0.915 213 T HN 0.318 nan 8.240 nan 0.000 0.529 214 N N 2.401 121.063 118.700 -0.063 0.000 2.430 214 N HA 0.437 5.177 4.740 0.000 0.000 0.298 214 N C -0.860 174.614 175.510 -0.060 0.000 1.130 214 N CA -0.880 52.110 53.050 -0.100 0.000 0.894 214 N CB 1.073 39.430 38.487 -0.217 0.000 1.209 214 N HN 0.711 nan 8.380 nan 0.000 0.503 215 E N 0.563 120.730 120.200 -0.054 0.000 7.490 215 E HA -0.218 4.132 4.350 0.000 0.000 0.427 215 E C -1.384 175.179 176.600 -0.062 0.000 0.456 215 E CA 0.340 56.716 56.400 -0.040 0.000 0.812 215 E CB 0.040 29.723 29.700 -0.028 0.000 0.952 215 E HN 0.490 nan 8.360 nan 0.000 0.270 216 E N 1.683 121.841 120.200 -0.071 0.000 2.343 216 E HA 0.287 4.637 4.350 0.000 0.000 0.269 216 E C -0.254 176.269 176.600 -0.128 0.000 1.047 216 E CA 0.017 56.325 56.400 -0.154 0.000 0.874 216 E CB 1.402 31.098 29.700 -0.006 0.000 1.033 216 E HN 0.375 nan 8.360 nan 0.000 0.409 217 S N 2.985 118.524 115.700 -0.268 0.000 2.573 217 S HA 0.053 4.523 4.470 0.000 0.000 0.277 217 S C -1.439 173.173 174.600 0.019 0.000 1.346 217 S CA -1.147 57.001 58.200 -0.087 0.000 1.034 217 S CB 0.416 63.554 63.200 -0.104 0.000 0.879 217 S HN 0.354 nan 8.310 nan 0.000 0.528 218 P HA -0.108 nan 4.420 nan 0.000 0.215 218 P C 1.197 178.562 177.300 0.108 0.000 1.153 218 P CA 1.813 64.957 63.100 0.072 0.000 0.853 218 P CB -0.257 31.485 31.700 0.070 0.000 0.788 219 A N -1.027 121.904 122.820 0.184 0.000 1.929 219 A HA -0.133 4.187 4.320 0.000 0.000 0.216 219 A C 2.144 179.837 177.584 0.181 0.000 1.176 219 A CA 0.972 53.186 52.037 0.295 0.000 0.628 219 A CB -1.706 17.583 19.000 0.481 0.000 0.816 219 A HN 0.101 nan 8.150 nan 0.000 0.444 220 F N 0.547 120.406 119.950 -0.152 0.000 2.171 220 F HA -0.141 4.386 4.527 0.000 0.000 0.300 220 F C 2.254 177.878 175.800 -0.294 0.000 1.090 220 F CA 1.759 59.398 58.000 -0.602 0.000 1.293 220 F CB -0.073 38.547 39.000 -0.635 0.000 1.013 220 F HN 0.041 nan 8.300 nan 0.000 0.486 221 V N 0.209 120.118 119.914 -0.009 0.000 2.295 221 V HA -0.311 3.809 4.120 0.000 0.000 0.246 221 V C 2.399 178.462 176.094 -0.050 0.000 1.049 221 V CA 2.283 64.567 62.300 -0.026 0.000 1.024 221 V CB -0.757 31.078 31.823 0.020 0.000 0.648 221 V HN 0.384 nan 8.190 nan 0.000 0.447 222 E N -0.463 119.741 120.200 0.007 0.000 2.118 222 E HA -0.277 4.073 4.350 0.000 0.000 0.195 222 E C 2.096 178.736 176.600 0.066 0.000 0.992 222 E CA 1.686 58.116 56.400 0.050 0.000 0.804 222 E CB -0.157 29.603 29.700 0.100 0.000 0.741 222 E HN 0.603 nan 8.360 nan 0.000 0.458 223 F N 0.576 120.418 119.950 -0.180 0.000 2.146 223 F HA -0.144 4.383 4.527 0.000 0.000 0.298 223 F C 1.900 177.545 175.800 -0.258 0.000 1.096 223 F CA 0.785 58.650 58.000 -0.226 0.000 1.275 223 F CB -0.075 38.467 39.000 -0.764 0.000 1.008 223 F HN 0.029 nan 8.300 nan 0.000 0.480 224 L N 0.944 121.922 121.223 -0.409 0.000 2.093 224 L HA -0.169 4.171 4.340 0.000 0.000 0.208 224 L C 2.550 179.205 176.870 -0.358 0.000 1.085 224 L CA 2.019 56.570 54.840 -0.482 0.000 0.755 224 L CB -1.067 40.754 42.059 -0.396 0.000 0.904 224 L HN 0.379 nan 8.230 nan 0.000 0.435 225 E N -1.388 118.691 120.200 -0.202 0.000 2.216 225 E HA -0.242 4.108 4.350 0.000 0.000 0.192 225 E C 2.217 178.747 176.600 -0.117 0.000 0.988 225 E CA 1.024 57.349 56.400 -0.125 0.000 0.834 225 E CB -0.677 28.995 29.700 -0.047 0.000 0.772 225 E HN 0.473 nan 8.360 nan 0.000 0.479 226 F N 2.201 121.996 119.950 -0.258 0.000 2.163 226 F HA 0.006 4.533 4.527 0.000 0.000 0.297 226 F C 2.069 177.659 175.800 -0.350 0.000 1.094 226 F CA 0.844 58.701 58.000 -0.238 0.000 1.290 226 F CB -0.216 38.680 39.000 -0.173 0.000 1.017 226 F HN 0.029 nan 8.300 nan 0.000 0.483 227 L N 0.258 120.795 121.223 -1.144 0.000 2.056 227 L HA 0.241 4.581 4.340 0.000 0.000 0.207 227 L C 1.013 177.422 176.870 -0.769 0.000 1.078 227 L CA 1.399 55.460 54.840 -1.298 0.000 0.749 227 L CB -0.686 40.586 42.059 -1.311 0.000 0.901 227 L HN 0.347 nan 8.230 nan 0.000 0.433 228 G N -1.367 107.120 108.800 -0.521 0.000 2.649 228 G HA2 0.402 4.362 3.960 0.000 0.000 0.290 228 G HA3 0.402 4.362 3.960 0.000 0.000 0.290 228 G C -1.855 172.955 174.900 -0.150 0.000 1.426 228 G CA -0.630 44.309 45.100 -0.268 0.000 0.794 228 G HN 0.268 nan 8.290 nan 0.000 0.483 229 Q N 0.359 120.141 119.800 -0.031 0.000 2.288 229 Q HA 0.503 4.843 4.340 0.000 0.000 0.254 229 Q C -0.384 175.653 176.000 0.061 0.000 0.932 229 Q CA -0.431 55.387 55.803 0.024 0.000 0.902 229 Q CB 1.667 30.451 28.738 0.077 0.000 1.203 229 Q HN 0.319 nan 8.270 nan 0.000 0.415 230 K N 1.357 121.777 120.400 0.033 0.000 2.326 230 K HA 0.315 4.635 4.320 0.000 0.000 0.275 230 K C -0.542 176.108 176.600 0.083 0.000 1.018 230 K CA -0.340 55.972 56.287 0.042 0.000 0.962 230 K CB 0.896 33.407 32.500 0.018 0.000 0.953 230 K HN 0.591 nan 8.250 nan 0.000 0.475 231 V N -0.348 119.617 119.914 0.085 0.000 2.777 231 V HA 0.304 4.424 4.120 0.000 0.000 0.306 231 V C -0.769 175.368 176.094 0.072 0.000 1.112 231 V CA -1.450 60.923 62.300 0.121 0.000 0.917 231 V CB 1.641 33.620 31.823 0.261 0.000 1.018 231 V HN 0.548 nan 8.190 nan 0.000 0.426 232 K N 3.622 124.074 120.400 0.088 0.000 2.416 232 K HA 0.353 4.673 4.320 0.000 0.000 0.283 232 K C 0.606 177.252 176.600 0.076 0.000 1.037 232 K CA -0.065 56.258 56.287 0.060 0.000 0.995 232 K CB 1.795 34.327 32.500 0.053 0.000 0.938 232 K HN 0.731 nan 8.250 nan 0.000 0.475 233 L N 1.898 123.121 121.223 0.001 0.000 2.313 233 L HA -0.124 4.216 4.340 0.000 0.000 0.214 233 L C 2.288 179.167 176.870 0.016 0.000 1.119 233 L CA 0.775 55.587 54.840 -0.045 0.000 0.809 233 L CB -0.116 41.881 42.059 -0.104 0.000 0.933 233 L HN 0.526 nan 8.230 nan 0.000 0.449 234 Q N -0.280 119.533 119.800 0.022 0.000 2.364 234 Q HA -0.146 4.194 4.340 0.000 0.000 0.209 234 Q C 0.004 176.014 176.000 0.016 0.000 0.977 234 Q CA 1.104 56.916 55.803 0.014 0.000 0.885 234 Q CB 0.106 28.853 28.738 0.015 0.000 0.941 234 Q HN 0.377 nan 8.270 nan 0.000 0.464 235 D N -0.998 119.426 120.400 0.041 0.000 3.118 235 D HA 0.115 4.755 4.640 0.000 0.000 0.286 235 D C -1.585 174.739 176.300 0.040 0.000 1.255 235 D CA -0.198 53.815 54.000 0.022 0.000 0.748 235 D CB -0.297 40.499 40.800 -0.005 0.000 1.332 235 D HN -0.042 nan 8.370 nan 0.000 0.575 236 F N 1.370 121.260 119.950 -0.100 0.000 2.410 236 F HA 0.289 4.816 4.527 0.000 0.000 0.348 236 F C 1.528 177.252 175.800 -0.126 0.000 1.106 236 F CA -0.026 57.895 58.000 -0.132 0.000 1.163 236 F CB 1.112 40.013 39.000 -0.166 0.000 1.129 236 F HN -0.175 nan 8.300 nan 0.000 0.516 237 K N 3.299 123.348 120.400 -0.585 0.000 2.284 237 K HA 0.177 4.497 4.320 0.000 0.000 0.198 237 K C 1.221 177.628 176.600 -0.322 0.000 1.048 237 K CA 0.377 56.448 56.287 -0.360 0.000 0.987 237 K CB 0.177 32.491 32.500 -0.311 0.000 0.800 237 K HN 0.811 nan 8.250 nan 0.000 0.486 238 G N 0.939 109.363 108.800 -0.626 0.000 2.504 238 G HA2 0.070 4.030 3.960 0.000 0.000 0.257 238 G HA3 0.070 4.030 3.960 0.000 0.000 0.257 238 G C -0.778 174.271 174.900 0.247 0.000 1.451 238 G CA -0.596 44.410 45.100 -0.157 0.000 1.059 238 G HN 0.112 nan 8.290 nan 0.000 0.550 239 F N 0.567 120.655 119.950 0.229 0.000 2.543 239 F HA 0.332 4.859 4.527 0.000 0.000 0.375 239 F C 1.690 177.594 175.800 0.174 0.000 1.075 239 F CA -0.293 57.816 58.000 0.182 0.000 1.225 239 F CB 0.915 40.007 39.000 0.153 0.000 1.099 239 F HN 0.372 nan 8.300 nan 0.000 0.561 240 R N 3.653 123.821 120.500 -0.553 0.000 2.105 240 R HA 0.248 4.588 4.340 0.000 0.000 0.214 240 R C 1.099 176.943 176.300 -0.761 0.000 1.091 240 R CA 0.506 56.286 56.100 -0.534 0.000 1.007 240 R CB -0.389 29.721 30.300 -0.317 0.000 0.912 240 R HN 0.941 nan 8.270 nan 0.000 0.450 241 G N 0.215 108.277 108.800 -1.230 0.000 2.291 241 G HA2 -0.121 3.839 3.960 0.000 0.000 0.271 241 G HA3 -0.121 3.839 3.960 0.000 0.000 0.271 241 G C 0.715 175.473 174.900 -0.237 0.000 1.099 241 G CA 0.410 45.038 45.100 -0.786 0.000 0.919 241 G HN 0.668 nan 8.290 nan 0.000 0.496 242 G N -1.823 106.827 108.800 -0.251 0.000 2.205 242 G HA2 -0.246 3.714 3.960 0.000 0.000 0.261 242 G HA3 -0.246 3.714 3.960 0.000 0.000 0.261 242 G C 0.742 175.533 174.900 -0.182 0.000 0.980 242 G CA 0.789 45.806 45.100 -0.138 0.000 0.632 242 G HN 1.353 nan 8.290 nan 0.000 0.533 243 L N 0.317 121.379 121.223 -0.269 0.000 2.479 243 L HA 0.499 4.839 4.340 0.000 0.000 0.248 243 L C 0.400 177.166 176.870 -0.173 0.000 1.205 243 L CA -0.495 54.172 54.840 -0.289 0.000 0.817 243 L CB 0.365 42.244 42.059 -0.299 0.000 1.162 243 L HN 0.095 nan 8.230 nan 0.000 0.486 244 D N -0.322 120.002 120.400 -0.127 0.000 2.280 244 D HA 0.201 4.841 4.640 0.000 0.000 0.236 244 D C 0.203 176.456 176.300 -0.078 0.000 1.082 244 D CA -0.184 53.773 54.000 -0.071 0.000 0.834 244 D CB 2.031 42.829 40.800 -0.003 0.000 1.100 244 D HN 0.235 nan 8.370 nan 0.000 0.486 245 V N 3.614 123.478 119.914 -0.083 0.000 2.391 245 V HA -0.066 4.054 4.120 0.000 0.000 0.237 245 V C 2.084 178.130 176.094 -0.079 0.000 1.046 245 V CA 2.435 64.699 62.300 -0.060 0.000 1.053 245 V CB -0.319 31.485 31.823 -0.032 0.000 0.704 245 V HN 0.787 nan 8.190 nan 0.000 0.475 246 T N -1.715 112.739 114.554 -0.166 0.000 2.698 246 T HA -0.188 4.162 4.350 0.000 0.000 0.260 246 T C 1.894 176.479 174.700 -0.192 0.000 1.044 246 T CA 1.743 63.701 62.100 -0.237 0.000 1.149 246 T CB -0.832 67.791 68.868 -0.408 0.000 0.864 246 T HN 0.647 nan 8.240 nan 0.000 0.419 247 H N 1.456 120.523 119.070 -0.004 0.000 2.512 247 H HA 0.297 4.853 4.556 0.000 0.000 0.279 247 H C 2.062 177.389 175.328 -0.000 0.000 0.999 247 H CA 0.404 56.451 56.048 -0.002 0.000 1.283 247 H CB -0.657 29.104 29.762 -0.002 0.000 1.421 247 H HN 0.688 nan 8.280 nan 0.000 0.554 248 G N 1.861 110.708 108.800 0.078 0.000 2.246 248 G HA2 -0.298 3.663 3.960 0.000 0.000 0.273 248 G HA3 -0.298 3.663 3.960 0.000 0.000 0.273 248 G C 1.053 175.989 174.900 0.060 0.000 1.055 248 G CA 0.479 45.608 45.100 0.048 0.000 0.851 248 G HN 0.327 nan 8.290 nan 0.000 0.500 249 Q N -0.458 119.389 119.800 0.079 0.000 2.230 249 Q HA -0.005 4.335 4.340 0.000 0.000 0.202 249 Q C 1.770 177.808 176.000 0.064 0.000 0.963 249 Q CA 1.768 57.613 55.803 0.069 0.000 0.866 249 Q CB 0.126 28.911 28.738 0.078 0.000 0.931 249 Q HN 1.015 nan 8.270 nan 0.000 0.452 250 T N -2.041 112.542 114.554 0.048 0.000 3.155 250 T HA 0.614 4.964 4.350 0.000 0.000 0.384 250 T C 0.210 174.919 174.700 0.015 0.000 1.351 250 T CA -0.068 62.064 62.100 0.054 0.000 1.198 250 T CB 0.888 69.770 68.868 0.024 0.000 1.106 250 T HN 0.351 nan 8.240 nan 0.000 0.564 251 G N 1.655 110.483 108.800 0.046 0.000 2.722 251 G HA2 -0.165 3.795 3.960 0.000 0.000 0.686 251 G HA3 -0.165 3.795 3.960 0.000 0.000 0.686 251 G C 0.449 175.363 174.900 0.024 0.000 1.282 251 G CA -0.065 45.059 45.100 0.040 0.000 0.817 251 G HN 1.028 nan 8.290 nan 0.000 0.605 252 T N 0.144 114.717 114.554 0.032 0.000 2.698 252 T HA 0.183 4.533 4.350 0.000 0.000 0.260 252 T C 1.059 175.766 174.700 0.012 0.000 1.044 252 T CA 2.374 64.489 62.100 0.025 0.000 1.149 252 T CB -0.271 68.615 68.868 0.031 0.000 0.864 252 T HN 1.087 nan 8.240 nan 0.000 0.419 253 E N -0.457 119.752 120.200 0.014 0.000 2.393 253 E HA 0.714 5.064 4.350 0.000 0.000 0.265 253 E C -0.756 175.842 176.600 -0.003 0.000 0.941 253 E CA -1.128 55.274 56.400 0.004 0.000 0.801 253 E CB 1.889 31.599 29.700 0.016 0.000 1.313 253 E HN 0.141 nan 8.360 nan 0.000 0.435 254 S N -0.477 115.214 115.700 -0.015 0.000 2.752 254 S HA 0.552 5.023 4.470 0.000 0.000 0.284 254 S C -1.768 172.848 174.600 0.026 0.000 1.189 254 S CA -0.649 57.550 58.200 -0.001 0.000 0.835 254 S CB 1.716 64.881 63.200 -0.058 0.000 1.192 254 S HN 0.400 nan 8.310 nan 0.000 0.506 255 V N 2.467 122.424 119.914 0.072 0.000 2.540 255 V HA 0.706 4.827 4.120 0.000 0.000 0.302 255 V C -1.299 174.966 176.094 0.286 0.000 1.035 255 V CA -0.442 61.918 62.300 0.101 0.000 0.873 255 V CB 1.274 33.066 31.823 -0.052 0.000 0.992 255 V HN 0.807 nan 8.190 nan 0.000 0.428 256 Y N 5.094 125.470 120.300 0.126 0.000 2.552 256 Y HA 0.745 5.295 4.550 0.000 0.000 0.337 256 Y C -0.622 175.376 175.900 0.163 0.000 1.094 256 Y CA -1.042 57.161 58.100 0.172 0.000 1.028 256 Y CB 1.874 40.410 38.460 0.125 0.000 1.321 256 Y HN 0.920 nan 8.280 nan 0.000 0.456 257 C N 2.286 121.268 119.300 -0.531 0.000 3.239 257 C HA 0.623 5.083 4.460 0.000 0.000 0.317 257 C C -1.336 173.303 174.990 -0.586 0.000 1.310 257 C CA -1.301 57.452 59.018 -0.442 0.000 1.371 257 C CB 1.222 28.890 27.740 -0.121 0.000 1.714 257 C HN 1.036 nan 8.230 nan 0.000 0.473 258 N N 0.368 118.911 118.700 -0.262 0.000 2.485 258 N HA 0.496 5.237 4.740 0.000 0.000 0.243 258 N C -0.028 175.495 175.510 0.022 0.000 0.987 258 N CA -0.520 52.466 53.050 -0.107 0.000 0.940 258 N CB 0.457 38.939 38.487 -0.009 0.000 1.122 258 N HN 0.650 nan 8.380 nan 0.000 0.509 259 F N 4.038 123.921 119.950 -0.112 0.000 2.152 259 F HA 0.362 4.889 4.527 0.000 0.000 0.274 259 F C 1.448 177.215 175.800 -0.055 0.000 1.136 259 F CA 0.885 58.836 58.000 -0.082 0.000 1.117 259 F CB -0.095 38.861 39.000 -0.074 0.000 1.060 259 F HN 0.349 nan 8.300 nan 0.000 0.509 260 R N 0.462 120.757 120.500 -0.341 0.000 0.889 260 R HA 0.132 4.472 4.340 0.000 0.000 0.066 260 R C 0.986 177.201 176.300 -0.141 0.000 0.815 260 R CA 0.065 55.953 56.100 -0.353 0.000 2.116 260 R CB -1.256 28.894 30.300 -0.251 0.000 0.734 260 R HN 0.250 nan 8.270 nan 0.000 0.766 261 N N 1.427 120.076 118.700 -0.085 0.000 2.362 261 N HA 0.028 4.768 4.740 0.000 0.000 0.211 261 N C -0.650 174.844 175.510 -0.026 0.000 1.170 261 N CA 0.299 53.319 53.050 -0.050 0.000 0.828 261 N CB 0.352 38.809 38.487 -0.050 0.000 1.034 261 N HN 0.047 nan 8.380 nan 0.000 0.475 262 K N 0.727 121.133 120.400 0.011 0.000 2.138 262 K HA 0.306 4.626 4.320 0.000 0.000 0.263 262 K C -0.106 176.499 176.600 0.008 0.000 0.965 262 K CA -0.279 56.030 56.287 0.037 0.000 0.868 262 K CB 1.640 34.269 32.500 0.214 0.000 1.083 262 K HN -0.004 nan 8.250 nan 0.000 0.443 263 E N 2.560 122.712 120.200 -0.081 0.000 2.133 263 E HA 0.328 4.678 4.350 0.000 0.000 0.274 263 E C -0.567 175.945 176.600 -0.147 0.000 0.930 263 E CA -0.408 55.939 56.400 -0.089 0.000 0.770 263 E CB 1.241 30.972 29.700 0.051 0.000 1.104 263 E HN 0.367 nan 8.360 nan 0.000 0.403 264 I N 3.585 124.021 120.570 -0.223 0.000 2.362 264 I HA 0.295 4.465 4.170 0.000 0.000 0.289 264 I C -0.473 175.503 176.117 -0.234 0.000 0.994 264 I CA -0.804 60.336 61.300 -0.266 0.000 1.158 264 I CB 1.242 39.075 38.000 -0.278 0.000 1.315 264 I HN 0.365 nan 8.210 nan 0.000 0.451 265 M N 7.748 127.259 119.600 -0.149 0.000 2.181 265 M HA 0.530 5.010 4.480 0.000 0.000 0.323 265 M C -1.607 174.457 176.300 -0.393 0.000 1.004 265 M CA -0.046 55.221 55.300 -0.056 0.000 0.941 265 M CB 0.817 33.451 32.600 0.057 0.000 1.579 265 M HN 0.247 nan 8.290 nan 0.000 0.427 266 F N 3.238 123.127 119.950 -0.102 0.000 2.379 266 F HA 0.378 4.905 4.527 0.000 0.000 0.332 266 F C 0.085 175.808 175.800 -0.128 0.000 1.096 266 F CA 0.055 57.990 58.000 -0.110 0.000 1.105 266 F CB 0.949 39.946 39.000 -0.005 0.000 1.189 266 F HN 0.563 nan 8.300 nan 0.000 0.515 267 H N 1.421 120.648 119.070 0.261 0.000 2.700 267 H HA 0.397 4.953 4.556 0.000 0.000 0.269 267 H C -0.839 174.626 175.328 0.228 0.000 1.222 267 H CA -0.885 55.271 56.048 0.180 0.000 1.254 267 H CB 0.535 30.397 29.762 0.168 0.000 1.413 267 H HN 0.246 nan 8.280 nan 0.000 0.507 268 V N 2.779 122.873 119.914 0.300 0.000 2.488 268 V HA -0.070 4.050 4.120 0.000 0.000 0.277 268 V C 1.494 177.727 176.094 0.231 0.000 1.046 268 V CA 0.271 62.726 62.300 0.259 0.000 0.986 268 V CB 1.340 33.289 31.823 0.210 0.000 0.989 268 V HN 0.904 nan 8.190 nan 0.000 0.475 269 S N 3.738 119.560 115.700 0.203 0.000 2.359 269 S HA -0.240 4.230 4.470 0.000 0.000 0.224 269 S C 2.032 176.724 174.600 0.153 0.000 1.035 269 S CA 1.796 60.090 58.200 0.156 0.000 1.018 269 S CB -0.816 62.394 63.200 0.017 0.000 0.876 269 S HN 1.008 nan 8.310 nan 0.000 0.448 270 T N -0.081 114.550 114.554 0.128 0.000 2.833 270 T HA 0.029 4.379 4.350 0.000 0.000 0.269 270 T C 1.723 176.490 174.700 0.110 0.000 1.054 270 T CA 0.951 63.108 62.100 0.096 0.000 1.135 270 T CB -0.375 68.525 68.868 0.053 0.000 0.869 270 T HN 0.253 nan 8.240 nan 0.000 0.466 271 K N 0.707 121.185 120.400 0.131 0.000 2.305 271 K HA 0.327 4.647 4.320 0.000 0.000 0.199 271 K C 0.985 177.650 176.600 0.108 0.000 1.047 271 K CA 0.021 56.372 56.287 0.106 0.000 0.976 271 K CB -0.382 32.176 32.500 0.096 0.000 0.765 271 K HN 0.454 nan 8.250 nan 0.000 0.474 272 L N 3.350 124.657 121.223 0.141 0.000 2.436 272 L HA 0.125 4.465 4.340 0.000 0.000 0.265 272 L C -1.976 174.992 176.870 0.163 0.000 1.168 272 L CA -1.913 53.021 54.840 0.156 0.000 0.815 272 L CB 0.330 42.517 42.059 0.213 0.000 1.109 272 L HN -0.058 nan 8.230 nan 0.000 0.462 273 P HA -0.046 nan 4.420 nan 0.000 0.269 273 P C -1.449 175.962 177.300 0.185 0.000 1.209 273 P CA 0.067 63.255 63.100 0.146 0.000 0.776 273 P CB 0.421 32.184 31.700 0.104 0.000 0.876 274 Y N 1.869 122.205 120.300 0.060 0.000 2.330 274 Y HA 0.357 4.907 4.550 0.000 0.000 0.336 274 Y C -0.210 175.715 175.900 0.043 0.000 1.036 274 Y CA -0.032 58.102 58.100 0.058 0.000 1.125 274 Y CB 1.131 39.624 38.460 0.055 0.000 1.194 274 Y HN 0.232 nan 8.280 nan 0.000 0.469 275 T N 5.807 120.018 114.554 -0.572 0.000 2.829 275 T HA 0.256 4.606 4.350 0.000 0.000 0.282 275 T C -0.776 173.487 174.700 -0.728 0.000 0.990 275 T CA -0.947 60.882 62.100 -0.451 0.000 1.028 275 T CB 1.003 69.714 68.868 -0.263 0.000 0.951 275 T HN 0.474 nan 8.240 nan 0.000 0.460 276 E N 1.522 121.535 120.200 -0.312 0.000 2.152 276 E HA 0.410 4.760 4.350 0.000 0.000 0.285 276 E C 1.141 177.683 176.600 -0.097 0.000 1.043 276 E CA 0.249 56.566 56.400 -0.138 0.000 0.839 276 E CB 1.134 30.855 29.700 0.034 0.000 1.069 276 E HN 1.063 nan 8.360 nan 0.000 0.399 277 G N 3.962 112.722 108.800 -0.067 0.000 2.217 277 G HA2 -0.243 3.717 3.960 0.000 0.000 0.246 277 G HA3 -0.243 3.717 3.960 0.000 0.000 0.246 277 G C 0.302 175.167 174.900 -0.058 0.000 0.990 277 G CA 0.084 45.164 45.100 -0.034 0.000 0.627 277 G HN 0.553 nan 8.290 nan 0.000 0.522 278 D N 1.048 121.377 120.400 -0.117 0.000 2.417 278 D HA 0.550 5.190 4.640 0.000 0.000 0.250 278 D C 1.512 177.771 176.300 -0.069 0.000 1.166 278 D CA 0.749 54.684 54.000 -0.107 0.000 0.881 278 D CB 1.117 41.823 40.800 -0.158 0.000 1.164 278 D HN 0.421 nan 8.370 nan 0.000 0.467 279 A N 4.584 127.376 122.820 -0.047 0.000 1.855 279 A HA -0.163 4.157 4.320 0.000 0.000 0.213 279 A C 1.878 179.441 177.584 -0.036 0.000 1.195 279 A CA 0.947 52.968 52.037 -0.026 0.000 0.610 279 A CB -0.368 18.617 19.000 -0.024 0.000 0.837 279 A HN 0.712 nan 8.150 nan 0.000 0.444 280 Q N -1.370 118.387 119.800 -0.072 0.000 2.435 280 Q HA -0.077 4.263 4.340 0.000 0.000 0.207 280 Q C -0.487 175.423 176.000 -0.150 0.000 0.956 280 Q CA 0.927 56.655 55.803 -0.125 0.000 0.917 280 Q CB -0.219 28.438 28.738 -0.134 0.000 0.997 280 Q HN 0.527 nan 8.270 nan 0.000 0.497 281 Q N 0.425 120.174 119.800 -0.086 0.000 2.453 281 Q HA -0.178 4.162 4.340 0.000 0.000 0.330 281 Q C 0.660 176.619 176.000 -0.069 0.000 1.417 281 Q CA 0.458 56.229 55.803 -0.053 0.000 0.902 281 Q CB -1.951 26.842 28.738 0.091 0.000 1.154 281 Q HN 0.570 nan 8.270 nan 0.000 0.395 282 L N 0.050 121.212 121.223 -0.102 0.000 2.127 282 L HA -0.253 4.087 4.340 0.000 0.000 0.211 282 L C 2.285 179.086 176.870 -0.115 0.000 1.089 282 L CA 1.633 56.403 54.840 -0.116 0.000 0.757 282 L CB 0.037 42.032 42.059 -0.107 0.000 0.899 282 L HN 0.371 nan 8.230 nan 0.000 0.434 283 Q N -0.284 119.468 119.800 -0.081 0.000 2.226 283 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 283 Q C 2.259 178.243 176.000 -0.027 0.000 0.975 283 Q CA 1.483 57.246 55.803 -0.066 0.000 0.866 283 Q CB 0.013 28.741 28.738 -0.018 0.000 0.915 283 Q HN 0.537 nan 8.270 nan 0.000 0.440 284 R N -0.458 120.080 120.500 0.065 0.000 2.156 284 R HA 0.079 4.419 4.340 0.000 0.000 0.207 284 R C 2.044 178.466 176.300 0.203 0.000 1.040 284 R CA 0.351 56.573 56.100 0.203 0.000 1.013 284 R CB 0.153 30.658 30.300 0.342 0.000 0.931 284 R HN -0.097 nan 8.270 nan 0.000 0.465 285 K N 1.049 121.488 120.400 0.065 0.000 2.459 285 K HA 0.001 4.321 4.320 0.000 0.000 0.193 285 K C 1.675 178.221 176.600 -0.090 0.000 1.030 285 K CA 0.309 56.578 56.287 -0.029 0.000 1.026 285 K CB 0.240 32.541 32.500 -0.333 0.000 0.809 285 K HN 0.048 nan 8.250 nan 0.000 0.504 286 R N -0.259 120.107 120.500 -0.223 0.000 2.119 286 R HA -0.088 4.252 4.340 0.000 0.000 0.222 286 R C 1.486 177.587 176.300 -0.331 0.000 1.088 286 R CA 1.058 56.962 56.100 -0.328 0.000 0.984 286 R CB 0.096 30.117 30.300 -0.465 0.000 0.884 286 R HN 0.256 nan 8.270 nan 0.000 0.447 287 H N 0.147 119.157 119.070 -0.101 0.000 2.320 287 H HA 0.041 4.597 4.556 0.000 0.000 0.309 287 H C 2.221 177.546 175.328 -0.005 0.000 1.057 287 H CA 1.208 57.108 56.048 -0.247 0.000 1.374 287 H CB -0.267 29.134 29.762 -0.601 0.000 1.421 287 H HN 0.151 nan 8.280 nan 0.000 0.532 288 I N 0.937 121.675 120.570 0.279 0.000 2.454 288 I HA -0.122 4.048 4.170 0.000 0.000 0.254 288 I C 2.548 178.855 176.117 0.315 0.000 1.156 288 I CA 1.105 62.631 61.300 0.376 0.000 1.433 288 I CB -0.389 37.892 38.000 0.468 0.000 1.082 288 I HN 0.221 nan 8.210 nan 0.000 0.432 289 G N 0.417 109.345 108.800 0.213 0.000 2.448 289 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 289 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 289 G C 1.272 176.230 174.900 0.096 0.000 1.135 289 G CA 0.414 45.609 45.100 0.158 0.000 0.784 289 G HN 0.322 nan 8.290 nan 0.000 0.543 290 N N 0.317 119.000 118.700 -0.028 0.000 2.336 290 N HA 0.124 4.864 4.740 0.000 0.000 0.189 290 N C -0.425 175.062 175.510 -0.038 0.000 1.113 290 N CA -0.142 52.738 53.050 -0.283 0.000 0.858 290 N CB 0.358 38.614 38.487 -0.384 0.000 0.970 290 N HN 0.103 nan 8.380 nan 0.000 0.471 291 D N -0.561 119.936 120.400 0.161 0.000 2.339 291 D HA 0.114 4.754 4.640 0.000 0.000 0.245 291 D C 1.122 177.578 176.300 0.259 0.000 1.115 291 D CA -0.132 53.997 54.000 0.215 0.000 0.917 291 D CB 1.129 42.088 40.800 0.264 0.000 1.192 291 D HN -0.049 nan 8.370 nan 0.000 0.428 292 I N 0.558 121.251 120.570 0.204 0.000 2.731 292 I HA -0.026 4.144 4.170 0.000 0.000 0.260 292 I C 0.518 176.693 176.117 0.097 0.000 1.138 292 I CA 0.671 62.078 61.300 0.177 0.000 1.461 292 I CB 0.259 38.231 38.000 -0.047 0.000 1.128 292 I HN 0.108 nan 8.210 nan 0.000 0.438 293 V N 0.005 119.978 119.914 0.098 0.000 2.914 293 V HA 0.890 5.011 4.120 0.000 0.000 0.314 293 V C -0.621 175.491 176.094 0.030 0.000 1.084 293 V CA -0.811 61.473 62.300 -0.026 0.000 0.963 293 V CB 1.823 33.589 31.823 -0.095 0.000 1.025 293 V HN 0.123 nan 8.190 nan 0.000 0.432 294 A N 1.999 124.768 122.820 -0.086 0.000 2.594 294 A HA 0.857 5.177 4.320 0.000 0.000 0.295 294 A C -1.201 176.444 177.584 0.102 0.000 1.071 294 A CA -0.543 51.538 52.037 0.074 0.000 0.685 294 A CB 1.760 20.852 19.000 0.154 0.000 1.285 294 A HN 0.701 nan 8.150 nan 0.000 0.405 295 V N 0.470 120.482 119.914 0.164 0.000 2.686 295 V HA 0.566 4.686 4.120 0.000 0.000 0.295 295 V C -0.170 176.013 176.094 0.148 0.000 1.057 295 V CA -0.460 61.932 62.300 0.153 0.000 1.012 295 V CB 1.440 33.372 31.823 0.183 0.000 1.006 295 V HN 0.660 nan 8.190 nan 0.000 0.477 296 V N 4.021 123.972 119.914 0.061 0.000 2.447 296 V HA 0.374 4.494 4.120 0.000 0.000 0.292 296 V C -0.850 175.243 176.094 -0.003 0.000 1.021 296 V CA -0.367 61.903 62.300 -0.049 0.000 0.850 296 V CB 1.406 32.972 31.823 -0.428 0.000 1.005 296 V HN 0.706 nan 8.190 nan 0.000 0.426 297 F N 5.024 124.961 119.950 -0.021 0.000 2.404 297 F HA 0.596 5.123 4.527 0.000 0.000 0.354 297 F C 0.421 176.287 175.800 0.109 0.000 1.122 297 F CA 0.022 58.007 58.000 -0.025 0.000 1.080 297 F CB 1.049 40.062 39.000 0.022 0.000 1.131 297 F HN 0.527 nan 8.300 nan 0.000 0.471 298 Q N 4.207 123.721 119.800 -0.476 0.000 2.333 298 Q HA 0.311 4.651 4.340 0.000 0.000 0.266 298 Q C -0.440 175.337 176.000 -0.371 0.000 1.053 298 Q CA -0.917 54.702 55.803 -0.307 0.000 0.890 298 Q CB 1.965 30.560 28.738 -0.238 0.000 1.337 298 Q HN 0.585 nan 8.270 nan 0.000 0.474 299 D N -0.189 120.137 120.400 -0.123 0.000 2.766 299 D HA 0.076 4.716 4.640 0.000 0.000 0.284 299 D C -0.194 176.070 176.300 -0.061 0.000 1.050 299 D CA 0.660 54.630 54.000 -0.050 0.000 0.945 299 D CB 0.796 41.663 40.800 0.111 0.000 1.272 299 D HN 0.383 nan 8.370 nan 0.000 0.482 300 E N 0.493 120.661 120.200 -0.054 0.000 2.504 300 E HA 0.203 4.553 4.350 0.000 0.000 0.253 300 E C 0.264 176.828 176.600 -0.060 0.000 1.151 300 E CA -0.448 55.923 56.400 -0.048 0.000 0.972 300 E CB 0.835 30.516 29.700 -0.032 0.000 1.247 300 E HN -0.144 nan 8.360 nan 0.000 0.519 301 N N 0.728 119.402 118.700 -0.042 0.000 3.052 301 N HA 0.050 4.790 4.740 0.000 0.000 0.302 301 N C -1.125 174.373 175.510 -0.020 0.000 1.332 301 N CA 0.079 53.108 53.050 -0.035 0.000 1.129 301 N CB -0.120 38.352 38.487 -0.025 0.000 1.436 301 N HN 0.269 nan 8.380 nan 0.000 0.536 302 T N 2.348 116.887 114.554 -0.025 0.000 2.752 302 T HA 0.223 4.573 4.350 0.000 0.000 0.295 302 T C -2.250 172.471 174.700 0.034 0.000 0.923 302 T CA -0.927 61.170 62.100 -0.004 0.000 1.112 302 T CB 1.154 70.012 68.868 -0.017 0.000 0.884 302 T HN 0.239 nan 8.240 nan 0.000 0.525 303 P HA 0.280 nan 4.420 nan 0.000 0.269 303 P C -0.913 176.470 177.300 0.139 0.000 1.217 303 P CA -0.239 62.902 63.100 0.068 0.000 0.783 303 P CB 0.354 32.070 31.700 0.027 0.000 0.898 304 F N 1.428 121.351 119.950 -0.044 0.000 2.615 304 F HA 0.493 5.020 4.527 0.000 0.000 0.312 304 F C -1.082 174.674 175.800 -0.073 0.000 1.119 304 F CA -0.513 57.445 58.000 -0.069 0.000 0.979 304 F CB 1.442 40.394 39.000 -0.080 0.000 1.266 304 F HN 0.188 nan 8.300 nan 0.000 0.444 305 V N 2.382 121.939 119.914 -0.596 0.000 3.102 305 V HA 0.645 4.765 4.120 0.000 0.000 0.312 305 V C -2.731 173.020 176.094 -0.572 0.000 1.135 305 V CA -2.137 59.947 62.300 -0.361 0.000 1.022 305 V CB 1.722 33.415 31.823 -0.217 0.000 1.056 305 V HN 0.554 nan 8.190 nan 0.000 0.436 306 P HA 0.131 nan 4.420 nan 0.000 0.247 306 P C 0.143 177.366 177.300 -0.128 0.000 1.225 306 P CA 0.743 63.750 63.100 -0.154 0.000 0.768 306 P CB 0.057 31.835 31.700 0.130 0.000 1.020 307 D N -1.336 118.937 120.400 -0.211 0.000 2.388 307 D HA 0.085 4.725 4.640 0.000 0.000 0.208 307 D C 1.863 178.064 176.300 -0.165 0.000 1.035 307 D CA 0.481 54.399 54.000 -0.137 0.000 0.875 307 D CB -0.160 40.574 40.800 -0.110 0.000 0.984 307 D HN 0.135 nan 8.370 nan 0.000 0.508 308 M N 0.421 119.832 119.600 -0.315 0.000 2.195 308 M HA -0.056 4.424 4.480 0.000 0.000 0.260 308 M C 0.922 177.175 176.300 -0.079 0.000 1.066 308 M CA 1.160 56.304 55.300 -0.260 0.000 1.089 308 M CB -0.411 31.894 32.600 -0.493 0.000 1.377 308 M HN -0.096 nan 8.290 nan 0.000 0.411 309 I N -0.075 120.478 120.570 -0.029 0.000 2.474 309 I HA 0.427 4.597 4.170 0.000 0.000 0.294 309 I C -0.212 175.970 176.117 0.108 0.000 1.005 309 I CA -0.749 60.631 61.300 0.132 0.000 1.113 309 I CB 1.991 40.198 38.000 0.344 0.000 1.289 309 I HN -0.042 nan 8.210 nan 0.000 0.436 310 A N 4.416 127.284 122.820 0.080 0.000 2.253 310 A HA 0.743 5.063 4.320 0.000 0.000 0.316 310 A C -0.325 177.317 177.584 0.096 0.000 1.327 310 A CA -0.288 51.788 52.037 0.064 0.000 0.917 310 A CB 0.791 19.803 19.000 0.020 0.000 1.162 310 A HN 0.602 nan 8.150 nan 0.000 0.535 311 S N 2.031 117.815 115.700 0.140 0.000 2.543 311 S HA 0.292 4.762 4.470 0.000 0.000 0.271 311 S C 0.068 174.786 174.600 0.197 0.000 1.148 311 S CA -0.694 57.624 58.200 0.197 0.000 0.914 311 S CB 1.066 64.432 63.200 0.276 0.000 1.096 311 S HN 0.631 nan 8.310 nan 0.000 0.471 312 N N 2.264 121.101 118.700 0.228 0.000 2.515 312 N HA 0.112 4.852 4.740 0.000 0.000 0.185 312 N C 0.233 175.764 175.510 0.035 0.000 1.109 312 N CA 0.852 53.964 53.050 0.104 0.000 0.903 312 N CB -0.077 38.431 38.487 0.035 0.000 0.969 312 N HN 0.628 nan 8.380 nan 0.000 0.450 313 F N 0.221 120.293 119.950 0.203 0.000 2.592 313 F HA 0.300 4.827 4.527 0.000 0.000 0.280 313 F C 0.769 176.835 175.800 0.444 0.000 1.083 313 F CA -0.243 57.932 58.000 0.290 0.000 1.365 313 F CB 0.120 39.255 39.000 0.225 0.000 1.100 313 F HN -0.201 nan 8.300 nan 0.000 0.633 314 L N 1.123 122.652 121.223 0.511 0.000 2.477 314 L HA 0.040 4.380 4.340 0.000 0.000 0.272 314 L C 0.442 177.540 176.870 0.380 0.000 1.157 314 L CA 0.398 55.444 54.840 0.343 0.000 0.889 314 L CB 0.315 42.526 42.059 0.252 0.000 1.158 314 L HN 0.205 nan 8.230 nan 0.000 0.473 315 H N 1.585 120.715 119.070 0.102 0.000 3.440 315 H HA 0.506 5.062 4.556 0.000 0.000 0.259 315 H C -0.158 175.237 175.328 0.111 0.000 1.120 315 H CA 0.239 56.378 56.048 0.151 0.000 1.191 315 H CB 1.079 30.975 29.762 0.224 0.000 1.537 315 H HN 0.610 nan 8.280 nan 0.000 0.547 316 A N 0.074 122.914 122.820 0.034 0.000 2.547 316 A HA 0.641 4.961 4.320 0.000 0.000 0.297 316 A C -1.865 175.621 177.584 -0.163 0.000 1.056 316 A CA -0.551 51.514 52.037 0.047 0.000 0.688 316 A CB 1.150 20.132 19.000 -0.030 0.000 1.282 316 A HN 0.153 nan 8.150 nan 0.000 0.400 317 Y N 0.240 120.657 120.300 0.195 0.000 2.477 317 Y HA 0.557 5.107 4.550 0.000 0.000 0.347 317 Y C -0.203 175.784 175.900 0.145 0.000 0.981 317 Y CA -0.974 57.223 58.100 0.162 0.000 1.033 317 Y CB 2.574 41.160 38.460 0.209 0.000 1.245 317 Y HN 0.428 nan 8.280 nan 0.000 0.455 318 V N 4.044 124.095 119.914 0.228 0.000 2.357 318 V HA 0.323 4.443 4.120 0.000 0.000 0.284 318 V C -0.431 175.735 176.094 0.119 0.000 1.018 318 V CA -0.878 61.532 62.300 0.183 0.000 0.841 318 V CB 1.321 33.230 31.823 0.144 0.000 0.991 318 V HN 0.551 nan 8.190 nan 0.000 0.437 319 V N 6.503 126.475 119.914 0.095 0.000 2.461 319 V HA 0.374 4.494 4.120 0.000 0.000 0.275 319 V C -0.031 176.072 176.094 0.014 0.000 1.047 319 V CA -0.107 62.195 62.300 0.002 0.000 0.955 319 V CB 1.626 33.447 31.823 -0.003 0.000 0.988 319 V HN 0.636 nan 8.190 nan 0.000 0.471 320 V N 5.571 125.450 119.914 -0.057 0.000 2.531 320 V HA 0.550 4.670 4.120 0.000 0.000 0.301 320 V C -0.352 175.556 176.094 -0.310 0.000 1.034 320 V CA -0.609 61.631 62.300 -0.101 0.000 0.865 320 V CB 1.656 33.437 31.823 -0.070 0.000 0.995 320 V HN 0.895 nan 8.190 nan 0.000 0.424 321 Q N 2.610 122.276 119.800 -0.223 0.000 2.331 321 Q HA 0.777 5.117 4.340 0.000 0.000 0.272 321 Q C -0.702 175.241 176.000 -0.096 0.000 1.062 321 Q CA -0.559 55.069 55.803 -0.290 0.000 0.806 321 Q CB 2.556 31.195 28.738 -0.165 0.000 1.312 321 Q HN 0.939 nan 8.270 nan 0.000 0.431 322 A N 2.609 125.334 122.820 -0.157 0.000 2.287 322 A HA 0.591 4.911 4.320 0.000 0.000 0.273 322 A C -0.574 176.978 177.584 -0.054 0.000 1.091 322 A CA -0.138 51.912 52.037 0.020 0.000 0.817 322 A CB 1.086 20.151 19.000 0.108 0.000 1.069 322 A HN 0.755 nan 8.150 nan 0.000 0.492 323 E N -1.272 118.870 120.200 -0.096 0.000 2.383 323 E HA 0.550 4.900 4.350 0.000 0.000 0.275 323 E C 0.370 176.919 176.600 -0.086 0.000 0.918 323 E CA 0.154 56.499 56.400 -0.091 0.000 0.764 323 E CB 1.775 31.409 29.700 -0.111 0.000 1.252 323 E HN 0.614 nan 8.360 nan 0.000 0.449 324 G N 1.018 109.782 108.800 -0.061 0.000 3.371 324 G HA2 0.220 4.180 3.960 0.000 0.000 0.248 324 G HA3 0.220 4.180 3.960 0.000 0.000 0.248 324 G C 0.566 175.432 174.900 -0.057 0.000 1.161 324 G CA 0.124 45.194 45.100 -0.050 0.000 0.796 324 G HN 0.432 nan 8.290 nan 0.000 0.539 325 G N 0.030 108.786 108.800 -0.074 0.000 3.702 325 G HA2 0.466 4.426 3.960 0.000 0.000 0.288 325 G HA3 0.466 4.426 3.960 0.000 0.000 0.288 325 G C 0.351 175.201 174.900 -0.084 0.000 1.193 325 G CA 0.121 45.178 45.100 -0.071 0.000 0.952 325 G HN 0.500 nan 8.290 nan 0.000 0.544 326 G N 0.684 109.429 108.800 -0.091 0.000 3.003 326 G HA2 0.518 4.478 3.960 0.000 0.000 0.293 326 G HA3 0.518 4.478 3.960 0.000 0.000 0.293 326 G C -1.427 173.429 174.900 -0.074 0.000 1.553 326 G CA -0.975 44.067 45.100 -0.096 0.000 1.078 326 G HN -0.036 nan 8.290 nan 0.000 0.550 327 P HA -0.063 nan 4.420 nan 0.000 0.218 327 P C 0.062 177.338 177.300 -0.039 0.000 1.148 327 P CA 1.100 64.175 63.100 -0.041 0.000 0.822 327 P CB 0.541 32.221 31.700 -0.033 0.000 0.784 328 D N -0.704 119.669 120.400 -0.046 0.000 2.440 328 D HA 0.461 5.101 4.640 0.000 0.000 0.252 328 D C -0.379 175.884 176.300 -0.063 0.000 1.180 328 D CA -0.211 53.764 54.000 -0.042 0.000 0.894 328 D CB 0.057 40.841 40.800 -0.028 0.000 1.111 328 D HN 0.135 nan 8.370 nan 0.000 0.544 329 G N 3.699 112.454 108.800 -0.075 0.000 3.285 329 G HA2 -0.151 3.809 3.960 0.000 0.000 0.685 329 G HA3 -0.151 3.809 3.960 0.000 0.000 0.685 329 G C -2.634 172.149 174.900 -0.195 0.000 0.938 329 G CA -1.101 43.925 45.100 -0.122 0.000 0.778 329 G HN 0.411 nan 8.290 nan 0.000 0.515 330 P HA 0.289 nan 4.420 nan 0.000 0.266 330 P C 0.690 177.643 177.300 -0.579 0.000 1.195 330 P CA -0.192 62.690 63.100 -0.364 0.000 0.768 330 P CB 0.472 31.957 31.700 -0.358 0.000 0.838 331 L N 3.419 124.399 121.223 -0.406 0.000 2.380 331 L HA 0.219 4.559 4.340 0.000 0.000 0.273 331 L C -0.085 176.541 176.870 -0.406 0.000 1.138 331 L CA -0.190 54.434 54.840 -0.361 0.000 0.832 331 L CB -0.224 41.715 42.059 -0.200 0.000 1.124 331 L HN 0.347 nan 8.230 nan 0.000 0.454 332 Y N 2.373 122.586 120.300 -0.145 0.000 2.334 332 Y HA 0.313 4.863 4.550 0.000 0.000 0.336 332 Y C 0.192 176.009 175.900 -0.138 0.000 0.960 332 Y CA -0.974 57.032 58.100 -0.157 0.000 1.164 332 Y CB 1.040 39.357 38.460 -0.239 0.000 1.155 332 Y HN 0.384 nan 8.280 nan 0.000 0.478 333 K N 3.460 123.885 120.400 0.043 0.000 2.312 333 K HA 0.471 4.791 4.320 0.000 0.000 0.287 333 K C -0.863 175.760 176.600 0.039 0.000 1.062 333 K CA -0.317 55.977 56.287 0.011 0.000 0.934 333 K CB 1.025 33.515 32.500 -0.018 0.000 1.027 333 K HN 0.363 nan 8.250 nan 0.000 0.478 334 V N 2.089 122.047 119.914 0.073 0.000 2.680 334 V HA 0.432 4.552 4.120 0.000 0.000 0.309 334 V C -0.381 175.785 176.094 0.120 0.000 1.052 334 V CA -0.711 61.661 62.300 0.121 0.000 0.908 334 V CB 1.827 33.776 31.823 0.210 0.000 1.001 334 V HN 0.974 nan 8.190 nan 0.000 0.431 335 S N 2.125 117.901 115.700 0.127 0.000 2.547 335 S HA 0.793 5.263 4.470 0.000 0.000 0.270 335 S C -0.850 173.846 174.600 0.160 0.000 1.150 335 S CA -0.770 57.508 58.200 0.129 0.000 0.850 335 S CB 1.534 64.791 63.200 0.095 0.000 1.118 335 S HN 1.177 nan 8.310 nan 0.000 0.461 336 V N -0.749 119.268 119.914 0.171 0.000 2.997 336 V HA 0.905 5.025 4.120 0.000 0.000 0.311 336 V C -0.315 175.920 176.094 0.235 0.000 1.066 336 V CA -0.481 61.954 62.300 0.224 0.000 1.039 336 V CB 1.237 33.181 31.823 0.202 0.000 1.081 336 V HN 1.018 nan 8.190 nan 0.000 0.467 337 T N 2.297 117.037 114.554 0.310 0.000 3.038 337 T HA 0.711 5.061 4.350 0.000 0.000 0.344 337 T C 0.030 174.950 174.700 0.366 0.000 1.054 337 T CA 0.201 62.488 62.100 0.311 0.000 1.092 337 T CB 0.801 69.867 68.868 0.331 0.000 1.031 337 T HN 1.277 nan 8.240 nan 0.000 0.482 338 A N 3.176 126.184 122.820 0.313 0.000 2.296 338 A HA 0.730 5.050 4.320 0.000 0.000 0.264 338 A C 0.363 178.099 177.584 0.253 0.000 1.097 338 A CA -0.615 51.613 52.037 0.318 0.000 0.811 338 A CB 0.571 19.755 19.000 0.307 0.000 1.072 338 A HN 0.703 nan 8.150 nan 0.000 0.495 339 R N 0.323 120.959 120.500 0.226 0.000 2.407 339 R HA 0.209 4.549 4.340 0.000 0.000 0.303 339 R C -0.609 175.781 176.300 0.151 0.000 0.981 339 R CA -0.518 55.672 56.100 0.149 0.000 0.905 339 R CB 1.021 31.366 30.300 0.075 0.000 1.099 339 R HN 0.837 nan 8.270 nan 0.000 0.459 340 D N 0.962 121.431 120.400 0.115 0.000 2.413 340 D HA -0.144 4.496 4.640 0.000 0.000 0.262 340 D C 0.276 176.643 176.300 0.112 0.000 1.254 340 D CA 0.612 54.678 54.000 0.111 0.000 0.942 340 D CB 0.017 40.866 40.800 0.081 0.000 0.937 340 D HN 0.378 nan 8.370 nan 0.000 0.508 341 D N -0.141 120.341 120.400 0.136 0.000 2.455 341 D HA -0.024 4.616 4.640 0.000 0.000 0.228 341 D C 0.336 176.753 176.300 0.196 0.000 1.070 341 D CA 0.191 54.283 54.000 0.153 0.000 0.881 341 D CB 1.130 42.027 40.800 0.163 0.000 1.087 341 D HN 0.175 nan 8.370 nan 0.000 0.498 342 V N 0.562 120.610 119.914 0.225 0.000 2.539 342 V HA 0.615 4.735 4.120 0.000 0.000 0.292 342 V C -2.394 173.856 176.094 0.260 0.000 1.045 342 V CA -1.579 60.868 62.300 0.244 0.000 0.945 342 V CB 1.009 32.984 31.823 0.254 0.000 0.993 342 V HN -0.173 nan 8.190 nan 0.000 0.464 343 P HA 0.254 nan 4.420 nan 0.000 0.275 343 P C -0.528 177.007 177.300 0.392 0.000 1.270 343 P CA -0.482 62.786 63.100 0.281 0.000 0.791 343 P CB 0.257 32.097 31.700 0.234 0.000 1.089 344 F N 1.385 121.446 119.950 0.185 0.000 2.518 344 F HA 0.386 4.913 4.527 0.000 0.000 0.359 344 F C -0.165 175.752 175.800 0.195 0.000 1.118 344 F CA 0.037 58.105 58.000 0.114 0.000 1.287 344 F CB 0.086 39.112 39.000 0.043 0.000 1.132 344 F HN 0.266 nan 8.300 nan 0.000 0.587 345 F N 2.679 122.228 119.950 -0.668 0.000 2.789 345 F HA 0.826 5.353 4.527 0.000 0.000 0.319 345 F C -0.154 175.278 175.800 -0.614 0.000 1.168 345 F CA -0.776 56.904 58.000 -0.534 0.000 0.934 345 F CB 0.508 39.392 39.000 -0.194 0.000 1.375 345 F HN 0.950 nan 8.300 nan 0.000 0.480 346 G N 0.538 109.292 108.800 -0.076 0.000 2.880 346 G HA2 -0.019 3.942 3.960 0.000 0.000 0.617 346 G HA3 -0.019 3.942 3.960 0.000 0.000 0.617 346 G C -3.182 171.560 174.900 -0.264 0.000 1.493 346 G CA -0.800 44.237 45.100 -0.106 0.000 0.916 346 G HN 0.659 nan 8.290 nan 0.000 0.553 347 P HA 0.267 nan 4.420 nan 0.000 0.265 347 P C -2.066 175.249 177.300 0.025 0.000 1.193 347 P CA -0.466 62.528 63.100 -0.177 0.000 0.765 347 P CB 0.141 31.590 31.700 -0.419 0.000 0.823 348 P HA 0.017 nan 4.420 nan 0.000 0.266 348 P C -0.779 176.739 177.300 0.364 0.000 1.195 348 P CA 0.177 63.436 63.100 0.265 0.000 0.768 348 P CB 0.201 32.047 31.700 0.244 0.000 0.838 349 L N 5.433 126.845 121.223 0.316 0.000 2.360 349 L HA 0.323 4.663 4.340 0.000 0.000 0.276 349 L C -1.717 175.237 176.870 0.140 0.000 1.121 349 L CA -1.338 53.674 54.840 0.286 0.000 0.845 349 L CB -1.119 41.070 42.059 0.217 0.000 1.143 349 L HN 0.307 nan 8.230 nan 0.000 0.452 350 P HA -0.017 nan 4.420 nan 0.000 0.269 350 P C 0.320 177.576 177.300 -0.073 0.000 1.211 350 P CA -0.207 62.847 63.100 -0.078 0.000 0.781 350 P CB 0.642 32.152 31.700 -0.316 0.000 0.877 351 D N 0.968 121.330 120.400 -0.063 0.000 2.178 351 D HA -0.077 4.563 4.640 0.000 0.000 0.202 351 D C -0.589 175.668 176.300 -0.072 0.000 0.974 351 D CA 1.293 55.264 54.000 -0.049 0.000 0.841 351 D CB -1.373 39.406 40.800 -0.035 0.000 0.953 351 D HN 0.338 nan 8.370 nan 0.000 0.478 352 P HA 0.154 nan 4.420 nan 0.000 0.216 352 P C 0.412 177.636 177.300 -0.126 0.000 1.153 352 P CA 1.752 64.778 63.100 -0.123 0.000 0.844 352 P CB -0.014 31.587 31.700 -0.165 0.000 0.787 353 A N -2.682 120.034 122.820 -0.173 0.000 3.061 353 A HA -0.078 4.242 4.320 0.000 0.000 0.244 353 A C 0.346 177.827 177.584 -0.172 0.000 1.357 353 A CA 0.640 52.593 52.037 -0.140 0.000 0.889 353 A CB -2.271 16.702 19.000 -0.044 0.000 1.092 353 A HN 0.150 nan 8.150 nan 0.000 0.694 354 V N -1.609 118.116 119.914 -0.314 0.000 3.019 354 V HA 0.978 5.098 4.120 0.000 0.000 0.317 354 V C -0.009 175.768 176.094 -0.527 0.000 1.094 354 V CA -0.716 61.418 62.300 -0.277 0.000 1.000 354 V CB 1.906 33.608 31.823 -0.202 0.000 1.060 354 V HN 0.550 nan 8.190 nan 0.000 0.443 355 F N -0.094 119.690 119.950 -0.277 0.000 2.664 355 F HA 0.694 5.221 4.527 0.000 0.000 0.317 355 F C 0.269 175.923 175.800 -0.242 0.000 1.108 355 F CA -0.885 56.913 58.000 -0.337 0.000 0.957 355 F CB 1.976 40.498 39.000 -0.796 0.000 1.365 355 F HN 0.350 nan 8.300 nan 0.000 0.475 356 R N 0.627 121.245 120.500 0.197 0.000 2.896 356 R HA 0.173 4.513 4.340 0.000 0.000 0.283 356 R C 0.888 177.232 176.300 0.074 0.000 1.201 356 R CA 0.280 56.461 56.100 0.134 0.000 1.178 356 R CB 0.326 30.775 30.300 0.249 0.000 1.152 356 R HN 0.522 nan 8.270 nan 0.000 0.590 357 K N -0.705 119.698 120.400 0.005 0.000 2.391 357 K HA 0.183 4.503 4.320 0.000 0.000 0.197 357 K C 0.320 176.855 176.600 -0.110 0.000 1.087 357 K CA 0.488 56.695 56.287 -0.134 0.000 1.012 357 K CB 0.890 33.300 32.500 -0.149 0.000 0.925 357 K HN 0.687 nan 8.250 nan 0.000 0.547 358 G N 1.332 110.205 108.800 0.121 0.000 2.531 358 G HA2 0.174 4.134 3.960 0.000 0.000 0.281 358 G HA3 0.174 4.134 3.960 0.000 0.000 0.281 358 G C -1.936 173.200 174.900 0.394 0.000 1.382 358 G CA -0.740 44.501 45.100 0.236 0.000 1.045 358 G HN -0.099 nan 8.290 nan 0.000 0.533 359 P HA -0.076 nan 4.420 nan 0.000 0.225 359 P C 1.088 178.520 177.300 0.220 0.000 1.148 359 P CA 0.918 64.147 63.100 0.215 0.000 0.779 359 P CB 0.371 32.150 31.700 0.133 0.000 0.780 360 E N 0.170 120.524 120.200 0.256 0.000 2.013 360 E HA -0.224 4.127 4.350 0.000 0.000 0.202 360 E C 1.762 178.575 176.600 0.355 0.000 1.018 360 E CA 1.407 57.977 56.400 0.283 0.000 0.834 360 E CB -1.169 28.700 29.700 0.283 0.000 0.770 360 E HN 0.141 nan 8.360 nan 0.000 0.459 361 F N 1.384 121.489 119.950 0.257 0.000 2.171 361 F HA -0.129 4.398 4.527 0.000 0.000 0.300 361 F C 2.306 178.177 175.800 0.118 0.000 1.090 361 F CA 2.021 60.093 58.000 0.120 0.000 1.293 361 F CB -0.710 38.369 39.000 0.132 0.000 1.013 361 F HN 0.159 nan 8.300 nan 0.000 0.486 362 Q N 0.554 120.317 119.800 -0.062 0.000 2.077 362 Q HA -0.314 4.027 4.340 0.000 0.000 0.206 362 Q C 2.273 178.068 176.000 -0.342 0.000 0.989 362 Q CA 2.376 57.907 55.803 -0.454 0.000 0.853 362 Q CB -0.476 27.982 28.738 -0.467 0.000 0.907 362 Q HN 0.682 nan 8.270 nan 0.000 0.418 363 E N -0.747 119.417 120.200 -0.060 0.000 2.077 363 E HA -0.186 4.164 4.350 0.000 0.000 0.193 363 E C 1.777 178.380 176.600 0.006 0.000 0.989 363 E CA 1.088 57.545 56.400 0.095 0.000 0.800 363 E CB -0.227 29.610 29.700 0.228 0.000 0.746 363 E HN 0.368 nan 8.360 nan 0.000 0.452 364 F N 1.086 120.958 119.950 -0.129 0.000 2.046 364 F HA -0.241 4.286 4.527 0.000 0.000 0.297 364 F C 2.077 177.701 175.800 -0.293 0.000 1.123 364 F CA 1.499 59.419 58.000 -0.133 0.000 1.199 364 F CB -0.687 38.261 39.000 -0.087 0.000 0.972 364 F HN 0.097 nan 8.300 nan 0.000 0.474 365 L N 0.598 121.761 121.223 -0.099 0.000 2.013 365 L HA -0.242 4.098 4.340 0.000 0.000 0.212 365 L C 2.156 178.810 176.870 -0.361 0.000 1.073 365 L CA 1.996 56.710 54.840 -0.211 0.000 0.753 365 L CB -1.032 40.688 42.059 -0.566 0.000 0.890 365 L HN 0.313 nan 8.230 nan 0.000 0.432 366 L N -1.378 119.518 121.223 -0.546 0.000 2.093 366 L HA -0.179 4.162 4.340 0.000 0.000 0.208 366 L C 2.295 178.755 176.870 -0.682 0.000 1.085 366 L CA 1.612 56.026 54.840 -0.710 0.000 0.755 366 L CB -1.064 40.302 42.059 -1.154 0.000 0.904 366 L HN 0.290 nan 8.230 nan 0.000 0.435 367 T N -0.948 113.255 114.554 -0.585 0.000 2.746 367 T HA -0.209 4.141 4.350 0.000 0.000 0.267 367 T C 1.920 176.430 174.700 -0.316 0.000 1.039 367 T CA 1.320 63.230 62.100 -0.316 0.000 1.142 367 T CB -0.118 68.635 68.868 -0.192 0.000 0.866 367 T HN 0.070 nan 8.240 nan 0.000 0.444 368 K N 1.120 121.293 120.400 -0.378 0.000 2.097 368 K HA 0.081 4.401 4.320 0.000 0.000 0.206 368 K C 2.033 178.523 176.600 -0.183 0.000 1.049 368 K CA 1.085 57.248 56.287 -0.207 0.000 0.933 368 K CB -0.597 31.838 32.500 -0.109 0.000 0.717 368 K HN 0.304 nan 8.250 nan 0.000 0.442 369 L N -0.151 120.831 121.223 -0.402 0.000 2.072 369 L HA -0.080 4.260 4.340 0.000 0.000 0.205 369 L C 2.261 178.753 176.870 -0.629 0.000 1.079 369 L CA 0.967 55.378 54.840 -0.714 0.000 0.752 369 L CB -0.307 40.964 42.059 -1.314 0.000 0.906 369 L HN 0.153 nan 8.230 nan 0.000 0.436 370 I N -0.005 120.265 120.570 -0.501 0.000 2.202 370 I HA -0.272 3.898 4.170 0.000 0.000 0.242 370 I C 2.126 178.035 176.117 -0.346 0.000 1.091 370 I CA 1.091 62.035 61.300 -0.593 0.000 1.368 370 I CB -0.362 37.308 38.000 -0.550 0.000 1.058 370 I HN 0.308 nan 8.210 nan 0.000 0.410 371 N N 1.079 119.682 118.700 -0.162 0.000 2.289 371 N HA -0.127 4.613 4.740 0.000 0.000 0.184 371 N C 1.812 177.206 175.510 -0.193 0.000 1.016 371 N CA 1.427 54.462 53.050 -0.025 0.000 0.872 371 N CB -0.369 38.131 38.487 0.023 0.000 0.973 371 N HN 0.374 nan 8.380 nan 0.000 0.433 372 A N 0.974 123.516 122.820 -0.464 0.000 1.877 372 A HA -0.160 4.160 4.320 0.000 0.000 0.216 372 A C 2.176 179.454 177.584 -0.510 0.000 1.186 372 A CA 1.485 52.941 52.037 -0.968 0.000 0.620 372 A CB -0.585 17.912 19.000 -0.838 0.000 0.822 372 A HN 0.361 nan 8.150 nan 0.000 0.443 373 E N -1.366 118.654 120.200 -0.301 0.000 2.051 373 E HA -0.224 4.127 4.350 0.000 0.000 0.192 373 E C 1.771 178.385 176.600 0.023 0.000 0.991 373 E CA 1.404 57.731 56.400 -0.121 0.000 0.799 373 E CB -0.270 29.413 29.700 -0.028 0.000 0.748 373 E HN 0.679 nan 8.360 nan 0.000 0.449 374 Y N 0.173 120.426 120.300 -0.078 0.000 2.315 374 Y HA -0.190 4.360 4.550 0.000 0.000 0.288 374 Y C 2.181 178.048 175.900 -0.056 0.000 1.154 374 Y CA 1.050 59.032 58.100 -0.197 0.000 1.229 374 Y CB -0.662 37.643 38.460 -0.258 0.000 0.980 374 Y HN 0.167 nan 8.280 nan 0.000 0.540 375 A N -1.235 121.617 122.820 0.052 0.000 1.898 375 A HA -0.164 4.157 4.320 0.000 0.000 0.216 375 A C 2.284 179.930 177.584 0.104 0.000 1.181 375 A CA 1.587 53.654 52.037 0.050 0.000 0.620 375 A CB -1.288 17.668 19.000 -0.075 0.000 0.819 375 A HN 0.532 nan 8.150 nan 0.000 0.442 376 C N -2.007 117.327 119.300 0.058 0.000 2.446 376 C HA -0.026 4.434 4.460 0.000 0.000 0.279 376 C C 2.341 177.390 174.990 0.098 0.000 1.366 376 C CA 0.413 59.479 59.018 0.079 0.000 1.763 376 C CB -1.836 25.869 27.740 -0.059 0.000 1.929 376 C HN 0.675 nan 8.230 nan 0.000 0.509 377 Y N 1.767 121.994 120.300 -0.122 0.000 2.241 377 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 377 Y C 2.403 178.355 175.900 0.086 0.000 1.166 377 Y CA 1.567 59.634 58.100 -0.056 0.000 1.203 377 Y CB -0.446 38.009 38.460 -0.009 0.000 0.977 377 Y HN 0.380 nan 8.280 nan 0.000 0.529 378 K N -0.363 120.185 120.400 0.247 0.000 2.365 378 K HA 0.201 4.521 4.320 0.000 0.000 0.197 378 K C 1.084 177.792 176.600 0.180 0.000 1.042 378 K CA 0.316 56.715 56.287 0.187 0.000 0.987 378 K CB -0.003 32.590 32.500 0.154 0.000 0.779 378 K HN 0.128 nan 8.250 nan 0.000 0.484 379 A N 1.566 124.516 122.820 0.217 0.000 2.366 379 A HA -0.037 4.283 4.320 0.000 0.000 0.250 379 A C 1.280 178.951 177.584 0.145 0.000 1.099 379 A CA 0.055 52.218 52.037 0.210 0.000 0.794 379 A CB 0.349 19.526 19.000 0.296 0.000 1.056 379 A HN 0.302 nan 8.150 nan 0.000 0.499 380 E N 0.673 120.937 120.200 0.106 0.000 2.048 380 E HA -0.256 4.094 4.350 0.000 0.000 0.202 380 E C 1.491 178.058 176.600 -0.054 0.000 1.021 380 E CA 2.476 58.899 56.400 0.037 0.000 0.825 380 E CB -0.142 29.582 29.700 0.039 0.000 0.756 380 E HN 0.550 nan 8.360 nan 0.000 0.454 381 K N -0.275 120.014 120.400 -0.185 0.000 2.026 381 K HA -0.128 4.192 4.320 0.000 0.000 0.208 381 K C 2.224 178.554 176.600 -0.450 0.000 1.048 381 K CA 1.676 57.708 56.287 -0.425 0.000 0.929 381 K CB -0.709 31.350 32.500 -0.735 0.000 0.713 381 K HN 0.283 nan 8.250 nan 0.000 0.439 382 F N 0.850 120.697 119.950 -0.172 0.000 2.293 382 F HA 0.032 4.559 4.527 0.000 0.000 0.297 382 F C 2.423 178.175 175.800 -0.080 0.000 1.089 382 F CA 0.704 58.599 58.000 -0.175 0.000 1.377 382 F CB -0.850 37.988 39.000 -0.270 0.000 1.051 382 F HN -0.025 nan 8.300 nan 0.000 0.511 383 A N 0.231 123.126 122.820 0.125 0.000 1.930 383 A HA -0.204 4.116 4.320 0.000 0.000 0.217 383 A C 2.174 179.796 177.584 0.064 0.000 1.175 383 A CA 1.801 53.900 52.037 0.104 0.000 0.627 383 A CB -0.614 18.445 19.000 0.099 0.000 0.815 383 A HN 0.273 nan 8.150 nan 0.000 0.443 384 K N -0.221 120.193 120.400 0.024 0.000 2.026 384 K HA -0.107 4.213 4.320 0.000 0.000 0.208 384 K C 1.739 178.350 176.600 0.019 0.000 1.048 384 K CA 1.713 58.005 56.287 0.009 0.000 0.929 384 K CB -0.565 31.920 32.500 -0.026 0.000 0.713 384 K HN 0.300 nan 8.250 nan 0.000 0.439 385 L N 1.015 122.245 121.223 0.012 0.000 2.056 385 L HA -0.090 4.250 4.340 0.000 0.000 0.207 385 L C 2.302 179.211 176.870 0.065 0.000 1.078 385 L CA 1.744 56.603 54.840 0.031 0.000 0.749 385 L CB -0.519 41.557 42.059 0.029 0.000 0.901 385 L HN 0.301 nan 8.230 nan 0.000 0.433 386 E N 0.042 120.295 120.200 0.088 0.000 2.160 386 E HA -0.263 4.087 4.350 0.000 0.000 0.195 386 E C 2.023 178.691 176.600 0.113 0.000 0.991 386 E CA 1.326 57.798 56.400 0.119 0.000 0.810 386 E CB 0.021 29.804 29.700 0.139 0.000 0.742 386 E HN 0.627 nan 8.360 nan 0.000 0.466 387 E N -0.089 120.164 120.200 0.088 0.000 2.097 387 E HA -0.229 4.121 4.350 0.000 0.000 0.196 387 E C 2.268 178.917 176.600 0.081 0.000 1.000 387 E CA 1.253 57.701 56.400 0.081 0.000 0.804 387 E CB -0.106 29.631 29.700 0.061 0.000 0.740 387 E HN 0.060 nan 8.360 nan 0.000 0.454 388 R N 0.135 120.676 120.500 0.069 0.000 2.093 388 R HA -0.064 4.277 4.340 0.000 0.000 0.224 388 R C 2.226 178.566 176.300 0.067 0.000 1.101 388 R CA 1.524 57.661 56.100 0.061 0.000 0.979 388 R CB -0.006 30.321 30.300 0.046 0.000 0.877 388 R HN 0.072 nan 8.270 nan 0.000 0.441 389 T N 0.446 115.044 114.554 0.074 0.000 2.652 389 T HA -0.153 4.197 4.350 0.000 0.000 0.267 389 T C 1.781 176.525 174.700 0.074 0.000 1.039 389 T CA 1.262 63.400 62.100 0.063 0.000 1.153 389 T CB -0.242 68.671 68.868 0.076 0.000 0.863 389 T HN 0.260 nan 8.240 nan 0.000 0.428 390 R N 0.686 121.266 120.500 0.135 0.000 2.080 390 R HA -0.085 4.255 4.340 0.000 0.000 0.236 390 R C 2.788 179.220 176.300 0.221 0.000 1.137 390 R CA 1.557 57.789 56.100 0.220 0.000 0.943 390 R CB -0.590 29.849 30.300 0.231 0.000 0.846 390 R HN 0.418 nan 8.270 nan 0.000 0.431 391 A N 0.538 123.448 122.820 0.150 0.000 1.902 391 A HA -0.135 4.185 4.320 0.000 0.000 0.217 391 A C 2.291 179.923 177.584 0.082 0.000 1.181 391 A CA 1.800 53.912 52.037 0.124 0.000 0.623 391 A CB -0.588 18.474 19.000 0.103 0.000 0.818 391 A HN 0.495 nan 8.150 nan 0.000 0.443 392 A N -0.340 122.518 122.820 0.062 0.000 1.898 392 A HA 0.013 4.333 4.320 0.000 0.000 0.216 392 A C 2.121 179.703 177.584 -0.004 0.000 1.181 392 A CA 1.415 53.467 52.037 0.026 0.000 0.620 392 A CB -0.560 18.455 19.000 0.026 0.000 0.819 392 A HN 0.464 nan 8.150 nan 0.000 0.442 393 L N -0.999 120.236 121.223 0.021 0.000 2.201 393 L HA -0.107 4.233 4.340 0.000 0.000 0.212 393 L C 2.472 179.289 176.870 -0.088 0.000 1.105 393 L CA 0.663 55.511 54.840 0.014 0.000 0.775 393 L CB -0.400 41.690 42.059 0.051 0.000 0.913 393 L HN 0.448 nan 8.230 nan 0.000 0.440 394 L N 0.041 121.196 121.223 -0.114 0.000 2.044 394 L HA -0.181 4.159 4.340 0.000 0.000 0.205 394 L C 2.466 179.160 176.870 -0.293 0.000 1.075 394 L CA 1.706 56.329 54.840 -0.362 0.000 0.747 394 L CB -0.422 41.537 42.059 -0.168 0.000 0.903 394 L HN 0.210 nan 8.230 nan 0.000 0.435 395 E N -1.142 118.893 120.200 -0.275 0.000 2.058 395 E HA -0.253 4.097 4.350 0.000 0.000 0.194 395 E C 1.902 178.382 176.600 -0.200 0.000 0.997 395 E CA 1.946 58.094 56.400 -0.420 0.000 0.801 395 E CB -0.118 29.407 29.700 -0.292 0.000 0.746 395 E HN 0.569 nan 8.360 nan 0.000 0.450 396 T N 1.560 116.036 114.554 -0.131 0.000 2.592 396 T HA -0.248 4.102 4.350 0.000 0.000 0.267 396 T C 1.782 176.422 174.700 -0.099 0.000 1.060 396 T CA 1.691 63.739 62.100 -0.087 0.000 1.167 396 T CB -0.452 68.380 68.868 -0.060 0.000 0.863 396 T HN 0.149 nan 8.240 nan 0.000 0.431 397 L N -0.044 121.088 121.223 -0.152 0.000 1.976 397 L HA -0.038 4.302 4.340 0.000 0.000 0.209 397 L C 2.167 178.964 176.870 -0.122 0.000 1.071 397 L CA 1.793 56.536 54.840 -0.161 0.000 0.746 397 L CB -1.030 40.844 42.059 -0.307 0.000 0.890 397 L HN 0.367 nan 8.230 nan 0.000 0.432 398 Y N 0.573 120.727 120.300 -0.244 0.000 2.102 398 Y HA -0.340 4.210 4.550 -0.000 0.000 0.280 398 Y C 2.437 178.249 175.900 -0.146 0.000 1.178 398 Y CA 2.326 60.320 58.100 -0.177 0.000 1.146 398 Y CB -0.109 38.222 38.460 -0.216 0.000 0.968 398 Y HN 0.370 nan 8.280 nan 0.000 0.504 399 E N 0.334 120.487 120.200 -0.077 0.000 2.038 399 E HA -0.240 4.110 4.350 0.000 0.000 0.195 399 E C 2.056 178.574 176.600 -0.137 0.000 1.000 399 E CA 1.775 58.126 56.400 -0.082 0.000 0.803 399 E CB -0.406 29.280 29.700 -0.023 0.000 0.750 399 E HN 0.696 nan 8.360 nan 0.000 0.448 400 E N 0.530 120.658 120.200 -0.121 0.000 2.110 400 E HA -0.127 4.223 4.350 0.000 0.000 0.193 400 E C 2.351 178.853 176.600 -0.164 0.000 0.988 400 E CA 0.660 57.008 56.400 -0.087 0.000 0.804 400 E CB -0.129 29.532 29.700 -0.065 0.000 0.745 400 E HN 0.253 nan 8.360 nan 0.000 0.458 401 L N 0.152 121.222 121.223 -0.254 0.000 2.291 401 L HA -0.110 4.230 4.340 0.000 0.000 0.214 401 L C 2.633 179.159 176.870 -0.573 0.000 1.120 401 L CA 0.725 55.360 54.840 -0.342 0.000 0.799 401 L CB -0.524 41.323 42.059 -0.354 0.000 0.925 401 L HN 0.237 nan 8.230 nan 0.000 0.446 402 H N 0.793 119.417 119.070 -0.744 0.000 2.294 402 H HA -0.099 4.457 4.556 0.000 0.000 0.306 402 H C 2.288 177.434 175.328 -0.303 0.000 1.065 402 H CA 1.506 57.168 56.048 -0.643 0.000 1.343 402 H CB 0.428 29.877 29.762 -0.521 0.000 1.396 402 H HN 0.105 nan 8.280 nan 0.000 0.506 403 I N 0.921 121.257 120.570 -0.391 0.000 2.252 403 I HA -0.238 3.932 4.170 0.000 0.000 0.245 403 I C 2.403 178.263 176.117 -0.429 0.000 1.102 403 I CA 1.212 62.255 61.300 -0.428 0.000 1.385 403 I CB -1.542 36.261 38.000 -0.329 0.000 1.064 403 I HN 0.429 nan 8.210 nan 0.000 0.414 404 H N 0.528 119.355 119.070 -0.405 0.000 2.428 404 H HA 0.031 4.588 4.556 0.000 0.000 0.296 404 H C 2.395 177.575 175.328 -0.247 0.000 1.062 404 H CA 1.352 57.127 56.048 -0.453 0.000 1.350 404 H CB 0.268 29.421 29.762 -1.016 0.000 1.403 404 H HN 0.258 nan 8.280 nan 0.000 0.533 405 S N 0.545 116.189 115.700 -0.093 0.000 2.406 405 S HA -0.094 4.376 4.470 0.000 0.000 0.228 405 S C 2.114 176.691 174.600 -0.038 0.000 1.020 405 S CA 0.636 58.833 58.200 -0.006 0.000 0.965 405 S CB 0.130 63.355 63.200 0.042 0.000 0.798 405 S HN 0.409 nan 8.310 nan 0.000 0.488 406 Q N 1.412 121.122 119.800 -0.150 0.000 2.020 406 Q HA -0.021 4.319 4.340 0.000 0.000 0.198 406 Q C 2.071 177.998 176.000 -0.122 0.000 0.974 406 Q CA 1.415 57.119 55.803 -0.166 0.000 0.829 406 Q CB -0.645 27.905 28.738 -0.313 0.000 0.894 406 Q HN 0.650 nan 8.270 nan 0.000 0.433 407 S N -0.282 115.328 115.700 -0.150 0.000 2.954 407 S HA 0.016 4.486 4.470 0.000 0.000 0.234 407 S C 1.278 175.849 174.600 -0.048 0.000 0.978 407 S CA 0.108 58.241 58.200 -0.111 0.000 1.045 407 S CB -0.071 63.034 63.200 -0.159 0.000 0.807 407 S HN 0.111 nan 8.310 nan 0.000 0.508 408 M N 0.055 119.643 119.600 -0.021 0.000 2.441 408 M HA 0.518 4.998 4.480 0.000 0.000 0.244 408 M C 1.181 177.486 176.300 0.009 0.000 1.122 408 M CA 0.989 56.299 55.300 0.016 0.000 1.041 408 M CB -0.284 32.343 32.600 0.045 0.000 1.438 408 M HN 0.405 nan 8.290 nan 0.000 0.484 409 M N -2.587 117.008 119.600 -0.007 0.000 1.920 409 M HA 0.433 4.913 4.480 0.000 0.000 0.321 409 M C 0.822 177.111 176.300 -0.019 0.000 0.935 409 M CA 0.384 55.681 55.300 -0.005 0.000 1.128 409 M CB 1.283 33.886 32.600 0.005 0.000 2.120 409 M HN 0.195 nan 8.290 nan 0.000 0.734 410 G N 0.638 109.415 108.800 -0.038 0.000 2.456 410 G HA2 0.302 4.262 3.960 0.000 0.000 0.204 410 G HA3 0.302 4.262 3.960 0.000 0.000 0.204 410 G C 0.042 174.907 174.900 -0.059 0.000 1.193 410 G CA -0.427 44.644 45.100 -0.049 0.000 1.220 410 G HN 1.374 nan 8.290 nan 0.000 0.565 411 L N 0.000 121.195 121.223 -0.046 0.000 2.949 411 L HA 0.000 4.340 4.340 0.000 0.000 0.249 411 L CA 0.000 54.813 54.840 -0.044 0.000 0.813 411 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 411 L HN 0.000 nan 8.230 nan 0.000 0.502