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 3n89_1_A DATA FIRST_RESID 89 DATA SEQUENCE HIHXXXXXGL PLPSNIPMIE INPTRVTLNM EFESQYYSLM TSDNGDHENV DATA SEQUENCE ASIMAETNTL IQLPDRSVGG TTPDPFAQQV TITGYFGDVD RARMLMRRNC DATA SEQUENCE HFTVFMALSK MKMPLHELQA HVRQNPIQNV EMSFVDAPXX XXXVTTYLRI DATA SEQUENCE TAREKNQHEL IEAAKRLNEI LFRXXPAPEN NFTLHFTLST YYVDQVLGSS DATA SEQUENCE STAQLMPVIE RETTTIISYP XXXXXXXXXG NIYEIKVVGN IDNVLKARRY DATA SEQUENCE IMDLLPISMC FNIKNTDMAX XXXXXXXNIH MIIDESGIIL KMTPSVYEPA DATA SEQUENCE DLLSGEVPLN CASLRSKEFN IKKLYTAYQK VLSKKFDFIA PQPNDYDNSI DATA SEQUENCE WHHSLPANFL KNFNMP 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 89 H HA 0.000 nan 4.556 nan 0.000 0.296 89 H C 0.000 175.305 175.328 -0.039 0.000 0.993 89 H CA 0.000 56.069 56.048 0.035 0.000 1.023 89 H CB 0.000 29.807 29.762 0.075 0.000 1.292 90 I N 3.246 123.854 120.570 0.062 0.000 2.623 90 I HA 0.104 4.274 4.170 -0.000 0.000 0.275 90 I C 0.685 176.841 176.117 0.065 0.000 1.108 90 I CA -0.225 61.080 61.300 0.008 0.000 1.120 90 I CB 0.240 38.254 38.000 0.024 0.000 1.249 90 I HN 0.572 nan 8.210 nan 0.000 0.500 98 L N 1.334 122.557 121.223 0.000 0.000 2.506 98 L HA 0.753 5.093 4.340 -0.000 0.000 0.257 98 L C -1.879 174.987 176.870 -0.007 0.000 0.964 98 L CA -1.305 53.534 54.840 -0.002 0.000 0.836 98 L CB 2.180 44.235 42.059 -0.007 0.000 1.384 98 L HN 0.200 nan 8.230 nan 0.000 0.410 99 P HA 0.196 nan 4.420 nan 0.000 0.274 99 P C -1.041 176.264 177.300 0.009 0.000 1.264 99 P CA -0.399 62.703 63.100 0.002 0.000 0.795 99 P CB 0.504 32.209 31.700 0.007 0.000 1.064 100 L N 1.690 122.921 121.223 0.014 0.000 2.283 100 L HA 0.290 4.630 4.340 -0.000 0.000 0.287 100 L C -1.681 175.208 176.870 0.031 0.000 1.073 100 L CA -1.941 52.911 54.840 0.020 0.000 0.822 100 L CB 0.603 42.674 42.059 0.019 0.000 1.186 100 L HN 0.302 nan 8.230 nan 0.000 0.436 101 P HA 0.198 nan 4.420 nan 0.000 0.276 101 P C -0.625 176.712 177.300 0.062 0.000 1.261 101 P CA -0.372 62.751 63.100 0.038 0.000 0.800 101 P CB 1.911 33.624 31.700 0.021 0.000 1.066 102 S N -0.547 115.209 115.700 0.094 0.000 2.543 102 S HA 0.338 4.808 4.470 -0.000 0.000 0.274 102 S C -0.325 174.394 174.600 0.199 0.000 1.149 102 S CA -0.625 57.663 58.200 0.148 0.000 0.866 102 S CB 0.452 63.767 63.200 0.191 0.000 1.111 102 S HN 0.515 nan 8.310 nan 0.000 0.457 103 N N 1.591 120.404 118.700 0.190 0.000 2.325 103 N HA 0.346 5.086 4.740 -0.000 0.000 0.220 103 N C -0.351 175.329 175.510 0.282 0.000 1.176 103 N CA -0.176 52.989 53.050 0.193 0.000 0.861 103 N CB 0.253 38.787 38.487 0.079 0.000 1.230 103 N HN 0.540 nan 8.380 nan 0.000 0.479 104 I N 3.325 124.000 120.570 0.175 0.000 2.741 104 I HA 0.034 4.204 4.170 -0.000 0.000 0.288 104 I C -2.217 173.940 176.117 0.067 0.000 1.192 104 I CA -1.255 60.104 61.300 0.097 0.000 1.426 104 I CB -0.018 38.000 38.000 0.031 0.000 1.367 104 I HN -0.214 nan 8.210 nan 0.000 0.563 105 P HA 0.007 nan 4.420 nan 0.000 0.254 105 P C -0.319 176.839 177.300 -0.236 0.000 1.186 105 P CA 0.423 63.506 63.100 -0.029 0.000 0.868 105 P CB 0.176 31.900 31.700 0.041 0.000 0.856 106 M N 4.399 123.636 119.600 -0.605 0.000 2.307 106 M HA 0.025 4.505 4.480 -0.000 0.000 0.346 106 M C 1.344 177.502 176.300 -0.237 0.000 1.552 106 M CA 0.014 55.051 55.300 -0.439 0.000 1.116 106 M CB 0.445 32.688 32.600 -0.594 0.000 1.889 106 M HN 0.299 nan 8.290 nan 0.000 0.460 107 I N 1.820 122.312 120.570 -0.130 0.000 2.163 107 I HA -0.151 4.019 4.170 -0.000 0.000 0.240 107 I C 1.111 177.196 176.117 -0.054 0.000 1.081 107 I CA 1.706 62.965 61.300 -0.069 0.000 1.353 107 I CB -0.544 37.431 38.000 -0.041 0.000 1.054 107 I HN 0.704 nan 8.210 nan 0.000 0.407 108 E N 0.288 120.458 120.200 -0.050 0.000 2.413 108 E HA 0.501 4.851 4.350 -0.000 0.000 0.277 108 E C -1.094 175.499 176.600 -0.012 0.000 0.958 108 E CA -0.637 55.752 56.400 -0.019 0.000 0.779 108 E CB 2.117 31.820 29.700 0.006 0.000 1.278 108 E HN 0.078 nan 8.360 nan 0.000 0.456 109 I N 2.331 122.912 120.570 0.017 0.000 2.750 109 I HA 0.262 4.432 4.170 -0.000 0.000 0.279 109 I C -0.651 175.512 176.117 0.077 0.000 1.206 109 I CA -0.699 60.625 61.300 0.039 0.000 1.101 109 I CB 0.792 38.816 38.000 0.040 0.000 1.431 109 I HN 0.402 nan 8.210 nan 0.000 0.551 110 N N 6.045 124.789 118.700 0.073 0.000 2.469 110 N HA 0.342 5.082 4.740 -0.000 0.000 0.253 110 N C -1.948 173.579 175.510 0.029 0.000 0.970 110 N CA -2.295 50.800 53.050 0.074 0.000 0.940 110 N CB 2.107 40.636 38.487 0.070 0.000 1.128 110 N HN 0.048 nan 8.380 nan 0.000 0.503 111 P HA -0.118 nan 4.420 nan 0.000 0.218 111 P C 1.029 178.159 177.300 -0.284 0.000 1.146 111 P CA 1.453 64.454 63.100 -0.166 0.000 0.813 111 P CB 0.142 31.563 31.700 -0.465 0.000 0.778 112 T N -3.779 110.605 114.554 -0.284 0.000 3.160 112 T HA 0.026 4.376 4.350 -0.000 0.000 0.257 112 T C 0.842 175.540 174.700 -0.003 0.000 1.147 112 T CA 0.151 62.149 62.100 -0.169 0.000 1.064 112 T CB -0.493 68.387 68.868 0.021 0.000 0.949 112 T HN -0.129 nan 8.240 nan 0.000 0.526 113 R N 2.177 122.690 120.500 0.021 0.000 2.233 113 R HA 0.570 4.910 4.340 -0.000 0.000 0.334 113 R C -0.256 176.081 176.300 0.062 0.000 1.037 113 R CA -0.434 55.704 56.100 0.065 0.000 0.920 113 R CB 0.867 31.211 30.300 0.074 0.000 1.137 113 R HN 0.433 nan 8.270 nan 0.000 0.492 114 V N -1.053 118.883 119.914 0.037 0.000 3.130 114 V HA 0.705 4.824 4.120 -0.000 0.000 0.310 114 V C -0.280 175.846 176.094 0.052 0.000 1.158 114 V CA -0.713 61.630 62.300 0.072 0.000 1.029 114 V CB 2.610 34.434 31.823 0.002 0.000 1.057 114 V HN 0.489 nan 8.190 nan 0.000 0.436 115 T N 3.623 118.223 114.554 0.077 0.000 2.807 115 T HA 0.688 5.038 4.350 -0.000 0.000 0.279 115 T C -0.828 173.909 174.700 0.062 0.000 0.993 115 T CA -0.175 61.954 62.100 0.047 0.000 0.970 115 T CB 1.199 70.087 68.868 0.034 0.000 0.950 115 T HN 0.877 nan 8.240 nan 0.000 0.441 116 L N 4.062 125.313 121.223 0.047 0.000 2.322 116 L HA 0.606 4.946 4.340 -0.000 0.000 0.279 116 L C -0.679 176.234 176.870 0.072 0.000 1.036 116 L CA -0.383 54.498 54.840 0.069 0.000 0.807 116 L CB 1.144 43.243 42.059 0.067 0.000 1.226 116 L HN 0.493 nan 8.230 nan 0.000 0.433 117 N N 5.946 124.698 118.700 0.086 0.000 2.314 117 N HA 0.637 5.377 4.740 -0.000 0.000 0.294 117 N C -1.151 174.433 175.510 0.124 0.000 1.029 117 N CA -0.337 52.775 53.050 0.103 0.000 0.845 117 N CB 2.098 40.647 38.487 0.104 0.000 1.321 117 N HN 0.618 nan 8.380 nan 0.000 0.481 118 M N 0.598 120.313 119.600 0.191 0.000 2.618 118 M HA 0.321 4.801 4.480 -0.000 0.000 0.281 118 M C -1.007 175.466 176.300 0.287 0.000 1.267 118 M CA -0.786 54.641 55.300 0.212 0.000 0.845 118 M CB 2.313 35.106 32.600 0.322 0.000 1.732 118 M HN 0.154 nan 8.290 nan 0.000 0.461 119 E N 0.917 121.213 120.200 0.160 0.000 2.156 119 E HA 0.624 4.974 4.350 -0.000 0.000 0.279 119 E C -1.789 174.891 176.600 0.133 0.000 0.965 119 E CA 0.135 56.650 56.400 0.192 0.000 0.789 119 E CB 1.056 30.797 29.700 0.067 0.000 1.098 119 E HN 0.312 nan 8.360 nan 0.000 0.397 120 F N 1.116 121.197 119.950 0.218 0.000 2.556 120 F HA 0.277 4.804 4.527 -0.000 0.000 0.314 120 F C 0.272 176.160 175.800 0.146 0.000 1.106 120 F CA -0.930 57.221 58.000 0.252 0.000 0.911 120 F CB 1.773 40.996 39.000 0.371 0.000 1.190 120 F HN 0.262 nan 8.300 nan 0.000 0.448 121 E N 1.414 121.735 120.200 0.203 0.000 2.292 121 E HA 0.042 4.392 4.350 -0.000 0.000 0.265 121 E C 0.872 177.265 176.600 -0.344 0.000 1.093 121 E CA 0.155 56.527 56.400 -0.046 0.000 0.922 121 E CB 0.752 30.478 29.700 0.044 0.000 1.001 121 E HN 0.745 nan 8.360 nan 0.000 0.444 122 S N 3.567 118.842 115.700 -0.709 0.000 2.423 122 S HA -0.338 4.132 4.470 -0.000 0.000 0.238 122 S C 1.741 175.919 174.600 -0.705 0.000 1.028 122 S CA 1.622 59.047 58.200 -1.290 0.000 1.000 122 S CB -0.365 62.471 63.200 -0.607 0.000 0.797 122 S HN 0.694 nan 8.310 nan 0.000 0.487 123 Q N -0.505 118.985 119.800 -0.517 0.000 2.508 123 Q HA -0.074 4.266 4.340 -0.000 0.000 0.214 123 Q C 0.715 176.411 176.000 -0.506 0.000 0.979 123 Q CA 1.144 56.651 55.803 -0.494 0.000 0.911 123 Q CB -0.593 27.787 28.738 -0.596 0.000 0.969 123 Q HN 0.769 nan 8.270 nan 0.000 0.504 124 Y N -1.944 118.309 120.300 -0.078 0.000 2.481 124 Y HA 0.183 4.733 4.550 -0.000 0.000 0.247 124 Y C 0.993 176.982 175.900 0.148 0.000 1.151 124 Y CA -0.960 57.168 58.100 0.047 0.000 1.238 124 Y CB 0.275 38.822 38.460 0.144 0.000 1.179 124 Y HN -0.010 nan 8.280 nan 0.000 0.524 125 Y N 0.137 120.527 120.300 0.151 0.000 2.114 125 Y HA -0.310 4.239 4.550 -0.000 0.000 0.282 125 Y C 2.771 178.705 175.900 0.056 0.000 1.165 125 Y CA 1.279 59.435 58.100 0.093 0.000 1.148 125 Y CB -1.166 37.327 38.460 0.056 0.000 0.972 125 Y HN 0.170 nan 8.280 nan 0.000 0.504 126 S N -0.137 115.684 115.700 0.202 0.000 2.370 126 S HA -0.167 4.303 4.470 -0.000 0.000 0.226 126 S C 2.053 176.688 174.600 0.059 0.000 1.033 126 S CA 1.281 59.540 58.200 0.098 0.000 1.011 126 S CB -0.504 62.729 63.200 0.054 0.000 0.852 126 S HN 0.440 nan 8.310 nan 0.000 0.457 127 L N 0.291 121.542 121.223 0.047 0.000 2.376 127 L HA 0.081 4.421 4.340 -0.000 0.000 0.219 127 L C 2.442 179.329 176.870 0.027 0.000 1.133 127 L CA 0.722 55.520 54.840 -0.070 0.000 0.816 127 L CB -0.306 41.584 42.059 -0.282 0.000 0.933 127 L HN 0.395 nan 8.230 nan 0.000 0.449 128 M N -1.572 118.109 119.600 0.134 0.000 2.447 128 M HA -0.069 4.411 4.480 -0.000 0.000 0.264 128 M C 1.954 178.299 176.300 0.075 0.000 1.095 128 M CA 1.077 56.466 55.300 0.148 0.000 1.125 128 M CB -0.018 32.684 32.600 0.169 0.000 1.389 128 M HN 0.122 nan 8.290 nan 0.000 0.459 129 T N -0.251 114.336 114.554 0.055 0.000 2.866 129 T HA 0.049 4.399 4.350 -0.000 0.000 0.250 129 T C 0.788 175.497 174.700 0.015 0.000 1.033 129 T CA 0.355 62.467 62.100 0.020 0.000 1.145 129 T CB -0.023 68.854 68.868 0.015 0.000 0.866 129 T HN 0.221 nan 8.240 nan 0.000 0.434 130 S N 3.173 118.883 115.700 0.016 0.000 2.715 130 S HA -0.030 4.440 4.470 -0.000 0.000 0.318 130 S C -0.007 174.602 174.600 0.016 0.000 1.242 130 S CA -0.156 58.050 58.200 0.010 0.000 1.044 130 S CB -0.004 63.197 63.200 0.002 0.000 0.760 130 S HN 0.531 nan 8.310 nan 0.000 0.501 131 D N 2.299 122.702 120.400 0.006 0.000 2.508 131 D HA 0.090 4.730 4.640 -0.000 0.000 0.224 131 D C 0.090 176.400 176.300 0.017 0.000 1.171 131 D CA -0.554 53.448 54.000 0.003 0.000 1.006 131 D CB -0.500 40.292 40.800 -0.012 0.000 1.073 131 D HN 0.276 nan 8.370 nan 0.000 0.513 132 N N 1.295 120.017 118.700 0.035 0.000 2.626 132 N HA 0.103 4.843 4.740 -0.000 0.000 0.193 132 N C 1.760 177.294 175.510 0.040 0.000 1.213 132 N CA 0.742 53.819 53.050 0.044 0.000 0.914 132 N CB 0.003 38.533 38.487 0.072 0.000 0.994 132 N HN 0.665 nan 8.380 nan 0.000 0.447 133 G N 0.056 108.876 108.800 0.032 0.000 2.196 133 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.268 133 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.268 133 G C 0.403 175.338 174.900 0.058 0.000 0.975 133 G CA 0.596 45.717 45.100 0.035 0.000 0.648 133 G HN 0.401 nan 8.290 nan 0.000 0.538 134 D N 0.251 120.692 120.400 0.070 0.000 2.325 134 D HA 0.126 4.766 4.640 -0.000 0.000 0.225 134 D C 1.058 177.450 176.300 0.154 0.000 1.096 134 D CA 0.205 54.256 54.000 0.086 0.000 0.844 134 D CB -0.218 40.621 40.800 0.064 0.000 0.925 134 D HN 0.544 nan 8.370 nan 0.000 0.513 135 H N 1.113 120.192 119.070 0.016 0.000 2.692 135 H HA -0.178 4.378 4.556 -0.000 0.000 0.316 135 H C 0.016 175.353 175.328 0.016 0.000 1.176 135 H CA 0.900 56.956 56.048 0.013 0.000 1.142 135 H CB -1.467 28.300 29.762 0.009 0.000 1.475 135 H HN 0.409 nan 8.280 nan 0.000 0.423 136 E N -0.660 119.641 120.200 0.168 0.000 2.606 136 E HA 0.007 4.357 4.350 -0.000 0.000 0.224 136 E C 0.915 177.572 176.600 0.095 0.000 0.930 136 E CA 0.025 56.508 56.400 0.138 0.000 1.125 136 E CB 0.309 30.067 29.700 0.096 0.000 1.123 136 E HN 0.626 nan 8.360 nan 0.000 0.522 137 N N 0.516 119.254 118.700 0.063 0.000 2.263 137 N HA -0.045 4.695 4.740 -0.000 0.000 0.239 137 N C 1.284 176.803 175.510 0.016 0.000 1.317 137 N CA -0.161 52.915 53.050 0.044 0.000 0.909 137 N CB 0.372 38.872 38.487 0.021 0.000 1.171 137 N HN -0.273 nan 8.380 nan 0.000 0.492 138 V N -0.170 119.741 119.914 -0.005 0.000 2.287 138 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 138 V C 2.580 178.650 176.094 -0.039 0.000 1.053 138 V CA 2.711 64.990 62.300 -0.034 0.000 1.027 138 V CB -1.652 30.131 31.823 -0.067 0.000 0.646 138 V HN 0.851 nan 8.190 nan 0.000 0.447 139 A N -0.042 122.749 122.820 -0.049 0.000 1.884 139 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 139 A C 2.487 180.025 177.584 -0.076 0.000 1.197 139 A CA 2.718 54.717 52.037 -0.062 0.000 0.637 139 A CB -1.053 17.904 19.000 -0.072 0.000 0.827 139 A HN 0.527 nan 8.150 nan 0.000 0.450 140 S N -0.138 115.494 115.700 -0.112 0.000 2.359 140 S HA -0.204 4.266 4.470 -0.000 0.000 0.223 140 S C 1.830 176.455 174.600 0.041 0.000 1.039 140 S CA 1.744 59.842 58.200 -0.169 0.000 1.042 140 S CB -0.630 62.468 63.200 -0.169 0.000 0.915 140 S HN 0.533 nan 8.310 nan 0.000 0.439 141 I N 1.180 121.781 120.570 0.052 0.000 2.163 141 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 141 I C 2.492 178.629 176.117 0.032 0.000 1.085 141 I CA 1.347 62.682 61.300 0.059 0.000 1.347 141 I CB -0.428 37.592 38.000 0.033 0.000 1.044 141 I HN 0.304 nan 8.210 nan 0.000 0.408 142 M N 0.367 119.968 119.600 0.003 0.000 2.082 142 M HA -0.251 4.229 4.480 -0.000 0.000 0.258 142 M C 2.585 178.890 176.300 0.009 0.000 1.069 142 M CA 2.257 57.553 55.300 -0.006 0.000 1.102 142 M CB -0.541 32.045 32.600 -0.024 0.000 1.336 142 M HN 0.352 nan 8.290 nan 0.000 0.404 143 A N -0.145 122.681 122.820 0.010 0.000 1.902 143 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 143 A C 1.948 179.565 177.584 0.055 0.000 1.181 143 A CA 1.550 53.601 52.037 0.023 0.000 0.623 143 A CB -0.493 18.509 19.000 0.003 0.000 0.818 143 A HN 0.436 nan 8.150 nan 0.000 0.443 144 E N -1.288 118.965 120.200 0.089 0.000 2.478 144 E HA -0.022 4.328 4.350 -0.000 0.000 0.194 144 E C 1.111 177.739 176.600 0.047 0.000 1.045 144 E CA 0.982 57.432 56.400 0.083 0.000 0.868 144 E CB 0.023 29.791 29.700 0.113 0.000 0.885 144 E HN 0.484 nan 8.360 nan 0.000 0.505 145 T N 0.190 114.767 114.554 0.038 0.000 3.084 145 T HA 0.014 4.364 4.350 -0.000 0.000 0.270 145 T C 0.488 175.204 174.700 0.026 0.000 1.008 145 T CA -0.118 61.998 62.100 0.026 0.000 0.900 145 T CB -0.437 68.439 68.868 0.014 0.000 1.084 145 T HN 0.253 nan 8.240 nan 0.000 0.538 146 N N 1.497 120.213 118.700 0.026 0.000 2.707 146 N HA -0.161 4.579 4.740 -0.000 0.000 0.253 146 N C -0.733 174.790 175.510 0.022 0.000 0.998 146 N CA 0.793 53.857 53.050 0.023 0.000 0.751 146 N CB -0.598 37.906 38.487 0.028 0.000 0.920 146 N HN 0.379 nan 8.380 nan 0.000 0.539 147 T N 0.398 114.958 114.554 0.010 0.000 2.858 147 T HA 0.652 5.002 4.350 -0.000 0.000 0.285 147 T C -0.664 174.030 174.700 -0.010 0.000 1.052 147 T CA -0.698 61.403 62.100 0.002 0.000 1.009 147 T CB 1.947 70.810 68.868 -0.008 0.000 1.241 147 T HN 0.232 nan 8.240 nan 0.000 0.542 148 L N 1.412 122.624 121.223 -0.018 0.000 2.376 148 L HA 0.690 5.030 4.340 -0.000 0.000 0.275 148 L C -1.663 175.182 176.870 -0.043 0.000 0.987 148 L CA -0.467 54.355 54.840 -0.029 0.000 0.828 148 L CB 0.683 42.726 42.059 -0.025 0.000 1.249 148 L HN 0.580 nan 8.230 nan 0.000 0.409 149 I N 4.575 125.109 120.570 -0.060 0.000 2.433 149 I HA 0.455 4.625 4.170 -0.000 0.000 0.292 149 I C -0.572 175.480 176.117 -0.107 0.000 1.001 149 I CA -0.516 60.732 61.300 -0.087 0.000 1.119 149 I CB 1.835 39.771 38.000 -0.106 0.000 1.289 149 I HN 0.574 nan 8.210 nan 0.000 0.438 150 Q N 5.660 125.388 119.800 -0.120 0.000 2.340 150 Q HA 0.555 4.895 4.340 -0.000 0.000 0.268 150 Q C -1.523 174.363 176.000 -0.191 0.000 1.031 150 Q CA -1.025 54.696 55.803 -0.136 0.000 0.804 150 Q CB 3.088 31.764 28.738 -0.103 0.000 1.286 150 Q HN 0.377 nan 8.270 nan 0.000 0.448 151 L N 4.550 125.618 121.223 -0.258 0.000 2.295 151 L HA 0.474 4.814 4.340 -0.000 0.000 0.285 151 L C -1.891 174.787 176.870 -0.320 0.000 1.035 151 L CA -1.632 52.943 54.840 -0.441 0.000 0.806 151 L CB 0.472 42.142 42.059 -0.648 0.000 1.214 151 L HN 0.479 nan 8.230 nan 0.000 0.426 152 P HA 0.154 nan 4.420 nan 0.000 0.274 152 P C -0.884 176.404 177.300 -0.021 0.000 1.246 152 P CA -0.268 62.791 63.100 -0.068 0.000 0.795 152 P CB 1.198 32.931 31.700 0.056 0.000 1.006 153 D N 0.956 121.371 120.400 0.025 0.000 3.285 153 D HA 0.073 4.713 4.640 -0.000 0.000 0.273 153 D C -0.606 175.725 176.300 0.053 0.000 1.295 153 D CA -0.304 53.726 54.000 0.051 0.000 0.762 153 D CB 0.352 41.163 40.800 0.019 0.000 1.379 153 D HN 0.401 nan 8.370 nan 0.000 0.612 154 R N 0.041 120.587 120.500 0.076 0.000 2.387 154 R HA 0.553 4.893 4.340 -0.000 0.000 0.314 154 R C -0.319 176.023 176.300 0.071 0.000 0.958 154 R CA -0.833 55.308 56.100 0.069 0.000 0.846 154 R CB 1.131 31.481 30.300 0.082 0.000 1.147 154 R HN 0.018 nan 8.270 nan 0.000 0.447 155 S N 1.903 117.635 115.700 0.054 0.000 2.592 155 S HA 0.312 4.782 4.470 -0.000 0.000 0.305 155 S C 0.083 174.709 174.600 0.044 0.000 1.118 155 S CA -0.688 57.540 58.200 0.047 0.000 1.075 155 S CB 0.810 64.032 63.200 0.036 0.000 1.107 155 S HN 0.389 nan 8.310 nan 0.000 0.503 156 V N 3.103 123.046 119.914 0.049 0.000 2.547 156 V HA 0.872 4.992 4.120 -0.000 0.000 0.299 156 V C 0.935 177.050 176.094 0.035 0.000 1.040 156 V CA -0.160 62.167 62.300 0.045 0.000 0.913 156 V CB 1.571 33.427 31.823 0.055 0.000 0.992 156 V HN 0.940 nan 8.190 nan 0.000 0.449 157 G N 1.011 109.829 108.800 0.030 0.000 3.247 157 G HA2 0.864 4.824 3.960 -0.000 0.000 0.226 157 G HA3 0.864 4.824 3.960 -0.000 0.000 0.226 157 G C 0.067 174.980 174.900 0.021 0.000 1.220 157 G CA 0.024 45.138 45.100 0.024 0.000 0.875 157 G HN 1.556 nan 8.290 nan 0.000 0.606 158 G N -1.888 106.922 108.800 0.017 0.000 2.418 158 G HA2 0.094 4.054 3.960 -0.000 0.000 0.206 158 G HA3 0.094 4.054 3.960 -0.000 0.000 0.206 158 G C 0.864 175.769 174.900 0.009 0.000 1.202 158 G CA 1.016 46.124 45.100 0.014 0.000 1.061 158 G HN 1.268 nan 8.290 nan 0.000 0.563 159 T N 0.460 115.018 114.554 0.007 0.000 2.953 159 T HA 0.304 4.654 4.350 -0.000 0.000 0.247 159 T C 1.133 175.830 174.700 -0.006 0.000 1.029 159 T CA 1.919 64.019 62.100 -0.001 0.000 1.144 159 T CB -0.126 68.740 68.868 -0.003 0.000 0.870 159 T HN 0.780 nan 8.240 nan 0.000 0.446 160 T N 3.415 117.969 114.554 -0.001 0.000 2.829 160 T HA 0.487 4.837 4.350 -0.000 0.000 0.282 160 T C -2.581 172.131 174.700 0.021 0.000 0.990 160 T CA -1.287 60.811 62.100 -0.004 0.000 1.028 160 T CB 1.491 70.362 68.868 0.006 0.000 0.951 160 T HN -0.006 nan 8.240 nan 0.000 0.460 161 P HA 0.074 nan 4.420 nan 0.000 0.266 161 P C -0.347 176.985 177.300 0.053 0.000 1.193 161 P CA -0.321 62.801 63.100 0.037 0.000 0.770 161 P CB 0.362 32.076 31.700 0.024 0.000 0.836 162 D N 3.609 124.013 120.400 0.006 0.000 2.412 162 D HA -0.008 4.632 4.640 -0.000 0.000 0.257 162 D C -1.296 174.874 176.300 -0.216 0.000 1.217 162 D CA -1.789 52.175 54.000 -0.060 0.000 0.897 162 D CB 0.409 41.218 40.800 0.015 0.000 1.132 162 D HN 0.213 nan 8.370 nan 0.000 0.493 163 P HA -0.046 nan 4.420 nan 0.000 0.233 163 P C 0.331 177.202 177.300 -0.716 0.000 1.167 163 P CA 0.497 62.899 63.100 -1.162 0.000 0.770 163 P CB 0.045 30.548 31.700 -1.996 0.000 0.837 164 F N -0.750 119.143 119.950 -0.095 0.000 2.654 164 F HA 0.458 4.985 4.527 0.000 0.000 0.303 164 F C 2.217 178.062 175.800 0.076 0.000 1.099 164 F CA -0.660 57.354 58.000 0.023 0.000 1.270 164 F CB -1.031 37.973 39.000 0.006 0.000 1.024 164 F HN -0.119 nan 8.300 nan 0.000 0.548 165 A N 0.125 123.056 122.820 0.186 0.000 1.958 165 A HA -0.231 4.089 4.320 -0.000 0.000 0.221 165 A C 1.698 179.426 177.584 0.240 0.000 1.178 165 A CA 1.876 54.019 52.037 0.176 0.000 0.642 165 A CB -0.435 18.634 19.000 0.115 0.000 0.816 165 A HN 0.515 nan 8.150 nan 0.000 0.453 166 Q N -1.515 118.452 119.800 0.278 0.000 2.106 166 Q HA 0.226 4.566 4.340 -0.000 0.000 0.273 166 Q C -0.454 175.782 176.000 0.393 0.000 0.853 166 Q CA -0.182 55.834 55.803 0.355 0.000 1.118 166 Q CB 0.745 29.626 28.738 0.239 0.000 1.240 166 Q HN 0.694 nan 8.270 nan 0.000 0.445 167 Q N 1.141 121.148 119.800 0.345 0.000 2.274 167 Q HA 0.406 4.746 4.340 -0.000 0.000 0.256 167 Q C -1.108 175.013 176.000 0.202 0.000 0.927 167 Q CA -0.273 55.714 55.803 0.308 0.000 0.939 167 Q CB 1.490 30.444 28.738 0.360 0.000 1.201 167 Q HN 0.045 nan 8.270 nan 0.000 0.426 168 V N 3.371 123.408 119.914 0.206 0.000 2.483 168 V HA 0.450 4.570 4.120 -0.000 0.000 0.295 168 V C -0.051 176.072 176.094 0.047 0.000 1.035 168 V CA -0.433 61.899 62.300 0.052 0.000 0.896 168 V CB 1.979 33.761 31.823 -0.068 0.000 0.986 168 V HN 0.950 nan 8.190 nan 0.000 0.447 169 T N 3.607 118.148 114.554 -0.021 0.000 2.855 169 T HA 0.780 5.130 4.350 -0.000 0.000 0.281 169 T C -0.728 173.955 174.700 -0.028 0.000 1.007 169 T CA -0.582 61.512 62.100 -0.011 0.000 1.009 169 T CB 1.403 70.250 68.868 -0.035 0.000 0.983 169 T HN 0.356 nan 8.240 nan 0.000 0.455 170 I N 2.469 123.035 120.570 -0.006 0.000 2.418 170 I HA 0.399 4.569 4.170 -0.000 0.000 0.287 170 I C -0.256 175.855 176.117 -0.011 0.000 1.008 170 I CA -0.757 60.533 61.300 -0.017 0.000 1.104 170 I CB 2.197 40.194 38.000 -0.005 0.000 1.264 170 I HN 0.692 nan 8.210 nan 0.000 0.438 171 T N 4.097 118.642 114.554 -0.015 0.000 2.841 171 T HA 0.837 5.187 4.350 -0.000 0.000 0.283 171 T C 0.080 174.780 174.700 0.001 0.000 1.000 171 T CA -0.631 61.466 62.100 -0.004 0.000 0.977 171 T CB 2.108 70.973 68.868 -0.004 0.000 0.979 171 T HN 1.018 nan 8.240 nan 0.000 0.446 172 G N 1.273 110.080 108.800 0.012 0.000 2.345 172 G HA2 0.292 4.252 3.960 -0.000 0.000 0.285 172 G HA3 0.292 4.252 3.960 -0.000 0.000 0.285 172 G C -1.827 173.111 174.900 0.063 0.000 1.297 172 G CA -1.046 44.078 45.100 0.040 0.000 0.875 172 G HN 0.632 nan 8.290 nan 0.000 0.506 173 Y N 0.999 121.293 120.300 -0.010 0.000 2.610 173 Y HA 0.374 4.924 4.550 -0.000 0.000 0.332 173 Y C 1.548 177.448 175.900 0.000 0.000 1.201 173 Y CA 0.190 58.294 58.100 0.006 0.000 1.465 173 Y CB 0.469 38.933 38.460 0.007 0.000 1.283 173 Y HN 0.641 nan 8.280 nan 0.000 0.563 174 F N 4.886 124.338 119.950 -0.830 0.000 2.115 174 F HA -0.218 4.309 4.527 -0.000 0.000 0.300 174 F C 2.024 177.390 175.800 -0.723 0.000 1.092 174 F CA 2.385 59.933 58.000 -0.753 0.000 1.245 174 F CB -0.671 37.896 39.000 -0.723 0.000 0.995 174 F HN 0.689 nan 8.300 nan 0.000 0.481 175 G N -0.512 107.612 108.800 -1.127 0.000 2.422 175 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 175 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 175 G C 1.328 176.059 174.900 -0.281 0.000 1.146 175 G CA 1.078 45.880 45.100 -0.496 0.000 0.769 175 G HN 0.395 nan 8.290 nan 0.000 0.547 176 D N 0.130 120.448 120.400 -0.136 0.000 2.183 176 D HA -0.023 4.617 4.640 -0.000 0.000 0.205 176 D C 2.762 178.978 176.300 -0.140 0.000 0.962 176 D CA 0.322 54.289 54.000 -0.056 0.000 0.849 176 D CB -0.282 40.554 40.800 0.061 0.000 0.978 176 D HN 0.184 nan 8.370 nan 0.000 0.488 177 V N 1.582 121.358 119.914 -0.229 0.000 2.332 177 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 177 V C 2.176 178.144 176.094 -0.209 0.000 1.055 177 V CA 1.973 64.152 62.300 -0.201 0.000 1.038 177 V CB -0.439 31.247 31.823 -0.229 0.000 0.651 177 V HN 0.101 nan 8.190 nan 0.000 0.450 178 D N -0.166 120.003 120.400 -0.385 0.000 2.144 178 D HA -0.192 4.448 4.640 -0.000 0.000 0.200 178 D C 2.353 178.596 176.300 -0.096 0.000 0.978 178 D CA 1.208 55.056 54.000 -0.253 0.000 0.833 178 D CB -0.190 40.314 40.800 -0.494 0.000 0.961 178 D HN 0.251 nan 8.370 nan 0.000 0.470 179 R N -0.535 119.898 120.500 -0.112 0.000 2.148 179 R HA 0.050 4.390 4.340 -0.000 0.000 0.223 179 R C 1.887 178.183 176.300 -0.008 0.000 1.088 179 R CA 1.039 57.114 56.100 -0.041 0.000 0.985 179 R CB -0.075 30.203 30.300 -0.037 0.000 0.880 179 R HN 0.193 nan 8.270 nan 0.000 0.451 180 A N 0.587 123.398 122.820 -0.015 0.000 2.072 180 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 180 A C 2.026 179.641 177.584 0.050 0.000 1.156 180 A CA 0.481 52.525 52.037 0.011 0.000 0.701 180 A CB -0.328 18.668 19.000 -0.007 0.000 0.816 180 A HN 0.286 nan 8.150 nan 0.000 0.458 181 R N -0.357 120.179 120.500 0.059 0.000 2.070 181 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 181 R C 2.218 178.608 176.300 0.150 0.000 1.138 181 R CA 1.917 58.095 56.100 0.129 0.000 0.936 181 R CB -0.402 29.976 30.300 0.130 0.000 0.839 181 R HN 0.541 nan 8.270 nan 0.000 0.429 182 M N 0.748 120.409 119.600 0.101 0.000 2.080 182 M HA -0.177 4.303 4.480 -0.000 0.000 0.260 182 M C 1.937 178.284 176.300 0.077 0.000 1.068 182 M CA 1.732 57.079 55.300 0.078 0.000 1.109 182 M CB -0.095 32.530 32.600 0.042 0.000 1.342 182 M HN 0.284 nan 8.290 nan 0.000 0.405 183 L N -0.221 121.043 121.223 0.068 0.000 2.275 183 L HA -0.184 4.156 4.340 -0.000 0.000 0.215 183 L C 2.463 179.391 176.870 0.097 0.000 1.119 183 L CA 0.619 55.498 54.840 0.065 0.000 0.790 183 L CB -0.546 41.541 42.059 0.048 0.000 0.919 183 L HN 0.463 nan 8.230 nan 0.000 0.443 184 M N -1.226 118.459 119.600 0.140 0.000 2.447 184 M HA -0.029 4.451 4.480 -0.000 0.000 0.264 184 M C 2.155 178.670 176.300 0.358 0.000 1.095 184 M CA 1.021 56.440 55.300 0.199 0.000 1.125 184 M CB -0.443 32.254 32.600 0.161 0.000 1.389 184 M HN 0.177 nan 8.290 nan 0.000 0.459 185 R N 0.199 120.869 120.500 0.283 0.000 2.066 185 R HA 0.087 4.427 4.340 -0.000 0.000 0.224 185 R C 2.124 178.500 176.300 0.127 0.000 1.122 185 R CA 0.874 57.101 56.100 0.212 0.000 0.974 185 R CB -0.507 29.866 30.300 0.123 0.000 0.871 185 R HN 0.394 nan 8.270 nan 0.000 0.435 186 R N 0.764 121.315 120.500 0.085 0.000 2.081 186 R HA -0.036 4.304 4.340 -0.000 0.000 0.235 186 R C 1.450 177.775 176.300 0.041 0.000 1.131 186 R CA 1.295 57.422 56.100 0.044 0.000 0.960 186 R CB -0.199 30.115 30.300 0.024 0.000 0.856 186 R HN 0.197 nan 8.270 nan 0.000 0.436 187 N N 0.111 118.849 118.700 0.063 0.000 2.463 187 N HA -0.042 4.698 4.740 -0.000 0.000 0.181 187 N C 0.477 176.016 175.510 0.048 0.000 1.078 187 N CA 0.212 53.286 53.050 0.039 0.000 0.902 187 N CB -0.205 38.321 38.487 0.064 0.000 0.970 187 N HN 0.117 nan 8.380 nan 0.000 0.451 188 C N 2.090 121.466 119.300 0.126 0.000 2.662 188 C HA 0.114 4.574 4.460 -0.000 0.000 0.420 188 C C 0.825 175.832 174.990 0.029 0.000 1.314 188 C CA -0.467 58.657 59.018 0.176 0.000 1.963 188 C CB -0.950 26.981 27.740 0.320 0.000 2.686 188 C HN 0.408 nan 8.230 nan 0.000 0.609 189 H N 3.256 122.273 119.070 -0.089 0.000 2.581 189 H HA 0.623 5.179 4.556 -0.000 0.000 0.369 189 H C -0.135 174.850 175.328 -0.572 0.000 1.351 189 H CA 0.945 56.835 56.048 -0.263 0.000 1.434 189 H CB 0.605 30.254 29.762 -0.190 0.000 1.558 189 H HN 0.689 nan 8.280 nan 0.000 0.608 190 F N -2.585 117.131 119.950 -0.390 0.000 2.693 190 F HA 0.613 5.140 4.527 -0.000 0.000 0.309 190 F C -1.458 174.370 175.800 0.046 0.000 1.129 190 F CA -0.815 56.956 58.000 -0.382 0.000 0.948 190 F CB 1.017 39.924 39.000 -0.154 0.000 1.315 190 F HN 0.363 nan 8.300 nan 0.000 0.447 191 T N 2.006 116.877 114.554 0.528 0.000 2.900 191 T HA 0.758 5.108 4.350 -0.000 0.000 0.295 191 T C -1.458 173.462 174.700 0.367 0.000 1.044 191 T CA -0.668 61.602 62.100 0.284 0.000 0.995 191 T CB 2.069 71.082 68.868 0.242 0.000 1.072 191 T HN 0.658 nan 8.240 nan 0.000 0.473 192 V N 2.630 122.629 119.914 0.142 0.000 2.841 192 V HA 0.636 4.755 4.120 -0.000 0.000 0.310 192 V C -1.482 174.646 176.094 0.056 0.000 1.090 192 V CA -0.946 61.513 62.300 0.265 0.000 0.930 192 V CB 1.944 33.980 31.823 0.354 0.000 1.014 192 V HN 0.804 nan 8.190 nan 0.000 0.425 193 F N 3.286 123.361 119.950 0.208 0.000 2.469 193 F HA 0.674 5.201 4.527 -0.000 0.000 0.332 193 F C 0.161 176.056 175.800 0.158 0.000 1.103 193 F CA -0.602 57.500 58.000 0.170 0.000 0.979 193 F CB 1.855 40.893 39.000 0.063 0.000 1.137 193 F HN 0.284 nan 8.300 nan 0.000 0.463 194 M N 2.656 122.375 119.600 0.198 0.000 2.336 194 M HA 0.711 5.191 4.480 -0.000 0.000 0.342 194 M C -0.720 175.568 176.300 -0.020 0.000 1.128 194 M CA -0.802 54.379 55.300 -0.199 0.000 1.016 194 M CB 1.505 33.913 32.600 -0.319 0.000 1.665 194 M HN 0.748 nan 8.290 nan 0.000 0.445 195 A N 5.397 128.128 122.820 -0.148 0.000 2.396 195 A HA 0.333 4.653 4.320 -0.000 0.000 0.279 195 A C 0.462 177.952 177.584 -0.156 0.000 1.165 195 A CA -0.365 51.528 52.037 -0.240 0.000 0.824 195 A CB -0.183 18.712 19.000 -0.175 0.000 1.100 195 A HN 1.079 nan 8.150 nan 0.000 0.516 196 L N 2.258 123.376 121.223 -0.174 0.000 2.492 196 L HA -0.001 4.338 4.340 -0.000 0.000 0.223 196 L C 1.109 177.929 176.870 -0.083 0.000 1.132 196 L CA 0.065 54.862 54.840 -0.072 0.000 0.850 196 L CB -0.264 41.788 42.059 -0.012 0.000 0.966 196 L HN 0.645 nan 8.230 nan 0.000 0.454 197 S N 0.531 116.155 115.700 -0.126 0.000 2.558 197 S HA -0.075 4.395 4.470 -0.000 0.000 0.287 197 S C 1.140 175.734 174.600 -0.010 0.000 1.321 197 S CA 0.356 58.506 58.200 -0.083 0.000 1.048 197 S CB 0.816 63.957 63.200 -0.097 0.000 0.844 197 S HN 0.347 nan 8.310 nan 0.000 0.512 198 K N -0.361 120.034 120.400 -0.008 0.000 3.612 198 K HA -0.243 4.077 4.320 -0.000 0.000 0.274 198 K C 0.419 177.000 176.600 -0.031 0.000 1.123 198 K CA 1.404 57.714 56.287 0.039 0.000 1.059 198 K CB -1.722 30.866 32.500 0.147 0.000 1.330 198 K HN 0.816 nan 8.250 nan 0.000 0.477 199 M N 1.429 120.934 119.600 -0.159 0.000 2.246 199 M HA -0.015 4.465 4.480 -0.000 0.000 0.327 199 M C 1.142 177.251 176.300 -0.319 0.000 1.090 199 M CA 1.149 56.175 55.300 -0.456 0.000 1.087 199 M CB 0.508 32.880 32.600 -0.380 0.000 1.587 199 M HN 0.204 nan 8.290 nan 0.000 0.444 200 K N 3.912 124.086 120.400 -0.377 0.000 1.980 200 K HA 0.038 4.358 4.320 -0.000 0.000 0.208 200 K C 0.775 177.263 176.600 -0.186 0.000 1.043 200 K CA 1.119 57.275 56.287 -0.218 0.000 0.938 200 K CB -0.536 31.852 32.500 -0.186 0.000 0.724 200 K HN 0.894 nan 8.250 nan 0.000 0.438 201 M N 2.259 121.733 119.600 -0.209 0.000 2.252 201 M HA 0.178 4.658 4.480 -0.000 0.000 0.321 201 M C -2.221 173.941 176.300 -0.229 0.000 1.070 201 M CA -1.704 53.479 55.300 -0.195 0.000 1.143 201 M CB -0.527 31.958 32.600 -0.192 0.000 1.498 201 M HN -0.034 nan 8.290 nan 0.000 0.445 202 P HA 0.034 nan 4.420 nan 0.000 0.272 202 P C 0.411 177.459 177.300 -0.420 0.000 1.223 202 P CA -0.294 62.597 63.100 -0.349 0.000 0.784 202 P CB 1.054 32.483 31.700 -0.452 0.000 0.923 203 L N 2.348 123.398 121.223 -0.287 0.000 2.043 203 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 203 L C 2.731 179.429 176.870 -0.288 0.000 1.075 203 L CA 2.171 56.857 54.840 -0.258 0.000 0.752 203 L CB -0.867 41.070 42.059 -0.203 0.000 0.891 203 L HN 0.572 nan 8.230 nan 0.000 0.432 204 H N -1.438 117.548 119.070 -0.141 0.000 2.387 204 H HA -0.251 4.305 4.556 -0.000 0.000 0.299 204 H C 1.991 177.272 175.328 -0.079 0.000 1.099 204 H CA 1.835 57.810 56.048 -0.121 0.000 1.315 204 H CB -0.569 29.143 29.762 -0.082 0.000 1.380 204 H HN 0.495 nan 8.280 nan 0.000 0.513 205 E N -0.048 119.920 120.200 -0.387 0.000 2.072 205 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 205 E C 2.106 178.696 176.600 -0.017 0.000 0.985 205 E CA 0.863 57.214 56.400 -0.081 0.000 0.801 205 E CB -0.064 29.514 29.700 -0.202 0.000 0.750 205 E HN 0.400 nan 8.360 nan 0.000 0.452 206 L N 1.509 122.677 121.223 -0.091 0.000 2.012 206 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 206 L C 2.196 179.154 176.870 0.146 0.000 1.073 206 L CA 1.868 56.717 54.840 0.016 0.000 0.748 206 L CB -0.586 41.472 42.059 -0.002 0.000 0.891 206 L HN 0.177 nan 8.230 nan 0.000 0.431 207 Q N -0.615 119.173 119.800 -0.020 0.000 2.077 207 Q HA -0.247 4.093 4.340 -0.000 0.000 0.206 207 Q C 2.249 178.334 176.000 0.143 0.000 0.989 207 Q CA 1.882 57.688 55.803 0.004 0.000 0.853 207 Q CB -0.500 28.105 28.738 -0.223 0.000 0.907 207 Q HN 0.708 nan 8.270 nan 0.000 0.418 208 A N 0.648 123.533 122.820 0.108 0.000 1.883 208 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 208 A C 1.785 179.450 177.584 0.134 0.000 1.186 208 A CA 1.999 54.102 52.037 0.110 0.000 0.624 208 A CB -0.983 18.080 19.000 0.105 0.000 0.822 208 A HN 0.536 nan 8.150 nan 0.000 0.444 209 H N -0.466 118.643 119.070 0.065 0.000 2.254 209 H HA -0.145 4.411 4.556 -0.000 0.000 0.294 209 H C 1.920 177.293 175.328 0.075 0.000 1.071 209 H CA 2.633 58.717 56.048 0.060 0.000 1.228 209 H CB -0.324 29.470 29.762 0.054 0.000 1.358 209 H HN 0.097 nan 8.280 nan 0.000 0.495 210 V N 1.036 121.175 119.914 0.375 0.000 2.317 210 V HA -0.327 3.793 4.120 -0.000 0.000 0.251 210 V C 2.542 178.722 176.094 0.143 0.000 1.065 210 V CA 2.431 64.890 62.300 0.265 0.000 1.049 210 V CB -0.552 31.438 31.823 0.279 0.000 0.651 210 V HN 0.458 nan 8.190 nan 0.000 0.450 211 R N -0.541 120.047 120.500 0.146 0.000 2.115 211 R HA -0.161 4.179 4.340 -0.000 0.000 0.230 211 R C 2.188 178.512 176.300 0.040 0.000 1.111 211 R CA 1.268 57.424 56.100 0.093 0.000 0.976 211 R CB -0.182 30.174 30.300 0.094 0.000 0.870 211 R HN 0.409 nan 8.270 nan 0.000 0.445 212 Q N 0.442 120.248 119.800 0.011 0.000 2.319 212 Q HA 0.079 4.419 4.340 -0.000 0.000 0.202 212 Q C -0.953 175.005 176.000 -0.070 0.000 0.896 212 Q CA 0.399 56.185 55.803 -0.029 0.000 0.942 212 Q CB 0.572 29.287 28.738 -0.038 0.000 1.083 212 Q HN 0.129 nan 8.270 nan 0.000 0.510 213 N N 1.156 119.811 118.700 -0.076 0.000 2.707 213 N HA 0.250 4.990 4.740 -0.000 0.000 0.249 213 N C -2.851 172.645 175.510 -0.023 0.000 1.299 213 N CA -1.015 51.982 53.050 -0.088 0.000 0.769 213 N CB 1.686 40.044 38.487 -0.215 0.000 1.236 213 N HN 0.020 nan 8.380 nan 0.000 0.524 214 P HA 0.410 nan 4.420 nan 0.000 0.301 214 P C -0.466 176.835 177.300 0.001 0.000 1.338 214 P CA -0.334 62.768 63.100 0.004 0.000 0.834 214 P CB 1.467 33.171 31.700 0.007 0.000 0.967 215 I N 2.491 123.062 120.570 0.003 0.000 2.499 215 I HA 0.168 4.338 4.170 -0.000 0.000 0.296 215 I C 1.987 178.104 176.117 -0.000 0.000 0.992 215 I CA -0.463 60.837 61.300 -0.000 0.000 1.297 215 I CB 1.390 39.388 38.000 -0.003 0.000 1.410 215 I HN 0.432 nan 8.210 nan 0.000 0.507 216 Q N 3.390 123.191 119.800 0.001 0.000 2.378 216 Q HA -0.031 4.309 4.340 -0.000 0.000 0.205 216 Q C 0.328 176.330 176.000 0.004 0.000 0.954 216 Q CA 1.098 56.904 55.803 0.005 0.000 0.901 216 Q CB 0.309 29.051 28.738 0.008 0.000 0.981 216 Q HN 0.626 nan 8.270 nan 0.000 0.483 217 N N -0.496 118.199 118.700 -0.008 0.000 2.291 217 N HA 0.150 4.890 4.740 -0.000 0.000 0.244 217 N C -1.309 174.172 175.510 -0.047 0.000 1.216 217 N CA 0.140 53.175 53.050 -0.025 0.000 0.879 217 N CB 2.123 40.592 38.487 -0.030 0.000 1.167 217 N HN -0.096 nan 8.380 nan 0.000 0.515 218 V N 0.773 120.665 119.914 -0.037 0.000 2.666 218 V HA 0.111 4.231 4.120 -0.000 0.000 0.261 218 V C 0.080 176.145 176.094 -0.048 0.000 0.892 218 V CA -0.892 61.374 62.300 -0.057 0.000 0.937 218 V CB 1.521 33.316 31.823 -0.047 0.000 1.063 218 V HN 0.135 nan 8.190 nan 0.000 0.494 219 E N 3.618 123.792 120.200 -0.044 0.000 2.452 219 E HA 0.271 4.621 4.350 -0.000 0.000 0.261 219 E C -0.622 175.931 176.600 -0.079 0.000 0.987 219 E CA 0.293 56.667 56.400 -0.043 0.000 0.926 219 E CB 0.597 30.279 29.700 -0.030 0.000 0.934 219 E HN 0.572 nan 8.360 nan 0.000 0.452 220 M N 2.750 122.301 119.600 -0.083 0.000 2.327 220 M HA 0.373 4.853 4.480 -0.000 0.000 0.298 220 M C -1.134 175.061 176.300 -0.176 0.000 1.065 220 M CA -0.700 54.508 55.300 -0.153 0.000 0.916 220 M CB 2.416 34.926 32.600 -0.149 0.000 1.630 220 M HN 0.327 nan 8.290 nan 0.000 0.442 221 S N 1.396 116.940 115.700 -0.261 0.000 2.537 221 S HA 0.704 5.174 4.470 -0.000 0.000 0.270 221 S C -1.328 173.112 174.600 -0.266 0.000 1.142 221 S CA -0.762 57.331 58.200 -0.179 0.000 0.870 221 S CB 1.485 64.663 63.200 -0.037 0.000 1.112 221 S HN 0.483 nan 8.310 nan 0.000 0.466 222 F N 1.816 121.802 119.950 0.061 0.000 2.379 222 F HA 0.696 5.223 4.527 -0.000 0.000 0.332 222 F C 0.428 176.298 175.800 0.117 0.000 1.096 222 F CA -0.612 57.441 58.000 0.090 0.000 1.105 222 F CB 1.416 40.458 39.000 0.069 0.000 1.189 222 F HN 0.371 nan 8.300 nan 0.000 0.515 223 V N -1.163 118.960 119.914 0.348 0.000 2.932 223 V HA 0.539 4.659 4.120 -0.000 0.000 0.307 223 V C -1.593 174.684 176.094 0.304 0.000 1.147 223 V CA -1.011 61.462 62.300 0.287 0.000 0.951 223 V CB 2.108 34.106 31.823 0.292 0.000 1.031 223 V HN 0.639 nan 8.190 nan 0.000 0.426 224 D N 3.333 123.866 120.400 0.221 0.000 2.303 224 D HA 0.624 5.264 4.640 -0.000 0.000 0.236 224 D C 0.126 176.532 176.300 0.177 0.000 1.068 224 D CA 0.032 54.154 54.000 0.203 0.000 0.830 224 D CB 2.151 43.029 40.800 0.130 0.000 1.109 224 D HN 1.091 nan 8.370 nan 0.000 0.496 225 A N 4.027 126.989 122.820 0.236 0.000 2.362 225 A HA 0.487 4.806 4.320 -0.000 0.000 0.276 225 A C -1.932 175.716 177.584 0.108 0.000 1.153 225 A CA -0.973 51.146 52.037 0.137 0.000 0.813 225 A CB -0.024 19.067 19.000 0.151 0.000 1.081 225 A HN 0.317 nan 8.150 nan 0.000 0.507 233 T N -1.494 113.097 114.554 0.063 0.000 2.907 233 T HA 0.654 5.004 4.350 -0.000 0.000 0.284 233 T C 0.135 174.861 174.700 0.044 0.000 1.004 233 T CA -0.356 61.749 62.100 0.009 0.000 1.063 233 T CB 1.852 70.684 68.868 -0.061 0.000 0.992 233 T HN 0.316 nan 8.240 nan 0.000 0.483 234 T N 2.802 117.346 114.554 -0.016 0.000 2.909 234 T HA 0.476 4.826 4.350 -0.000 0.000 0.286 234 T C -1.085 173.605 174.700 -0.017 0.000 1.002 234 T CA -0.144 62.005 62.100 0.081 0.000 1.074 234 T CB 0.180 69.103 68.868 0.091 0.000 0.984 234 T HN 0.615 nan 8.240 nan 0.000 0.495 235 Y N 0.856 121.271 120.300 0.193 0.000 2.499 235 Y HA 0.592 5.142 4.550 -0.000 0.000 0.347 235 Y C -0.414 175.605 175.900 0.198 0.000 0.987 235 Y CA -1.316 56.908 58.100 0.206 0.000 1.044 235 Y CB 1.582 40.208 38.460 0.277 0.000 1.245 235 Y HN 0.401 nan 8.280 nan 0.000 0.461 236 L N 3.777 125.143 121.223 0.239 0.000 2.282 236 L HA 0.533 4.873 4.340 -0.000 0.000 0.288 236 L C -0.515 176.310 176.870 -0.075 0.000 1.033 236 L CA -0.693 54.110 54.840 -0.062 0.000 0.807 236 L CB 0.998 42.956 42.059 -0.169 0.000 1.209 236 L HN 0.659 nan 8.230 nan 0.000 0.423 237 R N 5.972 126.337 120.500 -0.226 0.000 2.229 237 R HA 0.629 4.968 4.340 -0.000 0.000 0.328 237 R C -1.245 174.871 176.300 -0.306 0.000 1.009 237 R CA -0.424 55.419 56.100 -0.428 0.000 0.864 237 R CB 0.511 30.554 30.300 -0.429 0.000 1.085 237 R HN 0.768 nan 8.270 nan 0.000 0.453 238 I N 3.101 123.514 120.570 -0.262 0.000 2.474 238 I HA 0.397 4.567 4.170 -0.000 0.000 0.294 238 I C -0.452 175.546 176.117 -0.199 0.000 1.005 238 I CA -0.809 60.395 61.300 -0.160 0.000 1.113 238 I CB 2.395 40.368 38.000 -0.046 0.000 1.289 238 I HN 0.545 nan 8.210 nan 0.000 0.436 239 T N 4.119 118.550 114.554 -0.205 0.000 2.952 239 T HA 0.809 5.159 4.350 -0.000 0.000 0.305 239 T C -0.745 173.784 174.700 -0.285 0.000 1.064 239 T CA -0.625 61.314 62.100 -0.268 0.000 1.008 239 T CB 2.176 70.986 68.868 -0.096 0.000 1.078 239 T HN 0.821 nan 8.240 nan 0.000 0.459 240 A N 2.493 124.975 122.820 -0.563 0.000 2.581 240 A HA 0.822 5.142 4.320 -0.000 0.000 0.290 240 A C -1.014 176.179 177.584 -0.651 0.000 1.119 240 A CA -1.065 50.686 52.037 -0.477 0.000 0.670 240 A CB 1.263 20.038 19.000 -0.375 0.000 1.280 240 A HN 0.731 nan 8.150 nan 0.000 0.425 241 R N 0.154 120.323 120.500 -0.552 0.000 2.577 241 R HA 0.286 4.626 4.340 -0.000 0.000 0.269 241 R C 1.000 177.255 176.300 -0.074 0.000 1.084 241 R CA -0.074 55.761 56.100 -0.441 0.000 1.163 241 R CB 0.703 30.776 30.300 -0.377 0.000 1.100 241 R HN 0.963 nan 8.270 nan 0.000 0.547 242 E N 2.190 122.423 120.200 0.054 0.000 2.038 242 E HA -0.276 4.074 4.350 -0.000 0.000 0.195 242 E C 1.358 178.001 176.600 0.072 0.000 1.000 242 E CA 2.000 58.482 56.400 0.138 0.000 0.803 242 E CB 0.096 29.840 29.700 0.073 0.000 0.750 242 E HN 0.543 nan 8.360 nan 0.000 0.448 243 K N -0.133 120.279 120.400 0.021 0.000 2.360 243 K HA -0.150 4.169 4.320 -0.000 0.000 0.201 243 K C 0.732 177.344 176.600 0.020 0.000 1.046 243 K CA 1.861 58.154 56.287 0.009 0.000 0.940 243 K CB -0.336 32.161 32.500 -0.005 0.000 0.748 243 K HN 0.139 nan 8.250 nan 0.000 0.465 244 N N 0.855 119.568 118.700 0.022 0.000 2.273 244 N HA 0.014 4.754 4.740 -0.000 0.000 0.231 244 N C 0.864 176.420 175.510 0.076 0.000 1.134 244 N CA -0.259 52.809 53.050 0.030 0.000 0.856 244 N CB 0.470 38.944 38.487 -0.023 0.000 1.068 244 N HN 0.278 nan 8.380 nan 0.000 0.510 245 Q N 0.457 120.333 119.800 0.127 0.000 2.234 245 Q HA -0.248 4.092 4.340 -0.000 0.000 0.206 245 Q C 1.748 177.820 176.000 0.120 0.000 0.980 245 Q CA 1.348 57.254 55.803 0.171 0.000 0.869 245 Q CB -0.004 28.795 28.738 0.102 0.000 0.912 245 Q HN 0.596 nan 8.270 nan 0.000 0.436 246 H N -0.110 118.965 119.070 0.010 0.000 2.363 246 H HA -0.059 4.497 4.556 -0.000 0.000 0.301 246 H C 1.412 176.740 175.328 -0.001 0.000 1.074 246 H CA 1.369 57.413 56.048 -0.007 0.000 1.354 246 H CB 0.395 30.149 29.762 -0.014 0.000 1.397 246 H HN 0.375 nan 8.280 nan 0.000 0.516 247 E N 0.605 120.797 120.200 -0.013 0.000 2.110 247 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 247 E C 2.441 178.996 176.600 -0.075 0.000 0.988 247 E CA 0.797 57.154 56.400 -0.072 0.000 0.804 247 E CB 0.106 29.801 29.700 -0.009 0.000 0.745 247 E HN 0.403 nan 8.360 nan 0.000 0.458 248 L N 0.910 122.114 121.223 -0.030 0.000 2.023 248 L HA -0.147 4.193 4.340 -0.000 0.000 0.205 248 L C 2.264 179.118 176.870 -0.027 0.000 1.073 248 L CA 1.057 55.888 54.840 -0.016 0.000 0.745 248 L CB -0.097 41.984 42.059 0.036 0.000 0.900 248 L HN 0.110 nan 8.230 nan 0.000 0.435 249 I N -0.128 120.415 120.570 -0.045 0.000 2.118 249 I HA -0.316 3.854 4.170 -0.000 0.000 0.241 249 I C 2.600 178.657 176.117 -0.100 0.000 1.070 249 I CA 1.363 62.607 61.300 -0.094 0.000 1.327 249 I CB -0.589 37.347 38.000 -0.106 0.000 1.034 249 I HN 0.367 nan 8.210 nan 0.000 0.405 250 E N 1.063 121.168 120.200 -0.157 0.000 2.049 250 E HA -0.270 4.080 4.350 -0.000 0.000 0.198 250 E C 2.342 178.909 176.600 -0.056 0.000 1.007 250 E CA 1.687 58.002 56.400 -0.141 0.000 0.809 250 E CB -0.449 29.109 29.700 -0.237 0.000 0.749 250 E HN 0.539 nan 8.360 nan 0.000 0.450 251 A N 1.670 124.464 122.820 -0.044 0.000 1.917 251 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 251 A C 2.444 180.051 177.584 0.038 0.000 1.182 251 A CA 2.560 54.599 52.037 0.003 0.000 0.633 251 A CB -0.694 18.306 19.000 0.001 0.000 0.819 251 A HN 0.307 nan 8.150 nan 0.000 0.448 252 A N -0.280 122.567 122.820 0.046 0.000 1.845 252 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 252 A C 2.091 179.758 177.584 0.138 0.000 1.195 252 A CA 1.822 53.938 52.037 0.132 0.000 0.616 252 A CB -0.524 18.552 19.000 0.126 0.000 0.832 252 A HN 0.526 nan 8.150 nan 0.000 0.443 253 K N -0.572 119.869 120.400 0.069 0.000 2.211 253 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 253 K C 2.199 178.838 176.600 0.065 0.000 1.047 253 K CA 1.309 57.634 56.287 0.064 0.000 0.935 253 K CB -0.154 32.352 32.500 0.010 0.000 0.728 253 K HN 0.405 nan 8.250 nan 0.000 0.452 254 R N 0.134 120.664 120.500 0.050 0.000 2.090 254 R HA -0.062 4.278 4.340 -0.000 0.000 0.228 254 R C 2.001 178.335 176.300 0.056 0.000 1.110 254 R CA 0.779 56.909 56.100 0.050 0.000 0.973 254 R CB -0.195 30.133 30.300 0.046 0.000 0.869 254 R HN 0.033 nan 8.270 nan 0.000 0.440 255 L N 1.191 122.452 121.223 0.064 0.000 2.093 255 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 255 L C 1.838 178.775 176.870 0.112 0.000 1.085 255 L CA 1.526 56.391 54.840 0.041 0.000 0.755 255 L CB -0.641 41.448 42.059 0.050 0.000 0.904 255 L HN 0.147 nan 8.230 nan 0.000 0.435 256 N N -0.127 118.688 118.700 0.192 0.000 2.058 256 N HA -0.200 4.540 4.740 -0.000 0.000 0.191 256 N C 1.742 177.454 175.510 0.337 0.000 1.037 256 N CA 1.400 54.650 53.050 0.333 0.000 0.848 256 N CB -0.174 38.426 38.487 0.187 0.000 1.021 256 N HN 0.433 nan 8.380 nan 0.000 0.422 257 E N 0.799 121.102 120.200 0.172 0.000 2.065 257 E HA -0.170 4.180 4.350 -0.000 0.000 0.201 257 E C 1.997 178.656 176.600 0.099 0.000 1.016 257 E CA 0.990 57.465 56.400 0.125 0.000 0.818 257 E CB -0.204 29.540 29.700 0.073 0.000 0.749 257 E HN 0.352 nan 8.360 nan 0.000 0.453 258 I N 0.579 121.177 120.570 0.047 0.000 2.614 258 I HA -0.205 3.965 4.170 -0.000 0.000 0.258 258 I C 1.824 177.884 176.117 -0.094 0.000 1.189 258 I CA 0.756 62.040 61.300 -0.027 0.000 1.462 258 I CB 0.055 38.001 38.000 -0.089 0.000 1.092 258 I HN 0.145 nan 8.210 nan 0.000 0.442 259 L N -1.174 119.985 121.223 -0.107 0.000 2.513 259 L HA 0.074 4.414 4.340 -0.000 0.000 0.222 259 L C 0.260 176.675 176.870 -0.758 0.000 1.096 259 L CA 0.308 54.882 54.840 -0.443 0.000 0.857 259 L CB 0.203 41.909 42.059 -0.588 0.000 1.026 259 L HN 0.095 nan 8.230 nan 0.000 0.469 260 F N -0.428 119.505 119.950 -0.028 0.000 2.749 260 F HA 0.346 4.873 4.527 -0.000 0.000 0.380 260 F C 0.956 176.748 175.800 -0.013 0.000 1.365 260 F CA -1.113 56.875 58.000 -0.020 0.000 1.186 260 F CB -0.255 38.736 39.000 -0.016 0.000 1.080 260 F HN -0.199 nan 8.300 nan 0.000 0.513 265 A N 1.997 124.572 122.820 -0.409 0.000 2.301 265 A HA 0.727 5.046 4.320 -0.000 0.000 0.312 265 A C -2.184 175.114 177.584 -0.477 0.000 1.182 265 A CA -1.139 50.352 52.037 -0.909 0.000 0.826 265 A CB 0.255 18.755 19.000 -0.833 0.000 1.134 265 A HN 0.172 nan 8.150 nan 0.000 0.501 266 P HA 0.059 nan 4.420 nan 0.000 0.270 266 P C 0.072 177.295 177.300 -0.127 0.000 1.221 266 P CA 0.180 63.163 63.100 -0.194 0.000 0.788 266 P CB 0.443 32.059 31.700 -0.140 0.000 0.904 267 E N 0.123 120.289 120.200 -0.058 0.000 2.501 267 E HA 0.100 4.450 4.350 -0.000 0.000 0.200 267 E C -0.319 176.297 176.600 0.027 0.000 1.016 267 E CA 0.134 56.526 56.400 -0.014 0.000 0.921 267 E CB -0.008 29.682 29.700 -0.016 0.000 1.034 267 E HN 0.336 nan 8.360 nan 0.000 0.468 268 N N 0.302 119.019 118.700 0.028 0.000 2.595 268 N HA 0.048 4.788 4.740 -0.000 0.000 0.291 268 N C -0.315 175.224 175.510 0.049 0.000 1.706 268 N CA -0.074 53.012 53.050 0.060 0.000 0.867 268 N CB 0.187 38.699 38.487 0.042 0.000 1.414 268 N HN -0.005 nan 8.380 nan 0.000 0.492 269 N N 0.025 118.734 118.700 0.015 0.000 2.383 269 N HA 0.112 4.852 4.740 -0.000 0.000 0.192 269 N C -0.893 174.397 175.510 -0.367 0.000 1.141 269 N CA 0.526 53.477 53.050 -0.164 0.000 0.851 269 N CB 0.299 38.619 38.487 -0.279 0.000 0.976 269 N HN 0.070 nan 8.380 nan 0.000 0.465 270 F N -0.517 119.486 119.950 0.089 0.000 2.556 270 F HA 0.358 4.885 4.527 -0.000 0.000 0.314 270 F C -0.104 175.751 175.800 0.092 0.000 1.106 270 F CA -0.564 57.503 58.000 0.112 0.000 0.911 270 F CB 2.257 41.302 39.000 0.074 0.000 1.190 270 F HN -0.324 nan 8.300 nan 0.000 0.448 271 T N 3.951 118.677 114.554 0.286 0.000 2.921 271 T HA 0.602 4.952 4.350 -0.000 0.000 0.297 271 T C -1.540 173.198 174.700 0.063 0.000 1.013 271 T CA -0.522 61.625 62.100 0.078 0.000 0.990 271 T CB 1.792 70.594 68.868 -0.110 0.000 1.023 271 T HN 0.541 nan 8.240 nan 0.000 0.447 272 L N 2.911 124.121 121.223 -0.021 0.000 2.365 272 L HA 0.601 4.941 4.340 -0.000 0.000 0.273 272 L C -1.148 175.703 176.870 -0.031 0.000 1.000 272 L CA -0.632 54.248 54.840 0.066 0.000 0.819 272 L CB 1.378 43.527 42.059 0.151 0.000 1.284 272 L HN 0.770 nan 8.230 nan 0.000 0.418 273 H N 4.861 124.087 119.070 0.260 0.000 2.661 273 H HA 0.279 4.835 4.556 -0.000 0.000 0.290 273 H C -1.256 174.225 175.328 0.255 0.000 1.082 273 H CA -0.342 55.812 56.048 0.177 0.000 1.234 273 H CB 0.866 30.662 29.762 0.057 0.000 1.387 273 H HN 0.453 nan 8.280 nan 0.000 0.476 274 F N 3.494 123.575 119.950 0.218 0.000 2.411 274 F HA 0.193 4.720 4.527 -0.000 0.000 0.350 274 F C 0.312 176.205 175.800 0.155 0.000 1.114 274 F CA -0.867 57.244 58.000 0.185 0.000 1.135 274 F CB 0.967 40.057 39.000 0.150 0.000 1.120 274 F HN 0.355 nan 8.300 nan 0.000 0.495 275 T N 6.055 120.351 114.554 -0.430 0.000 2.781 275 T HA 0.536 4.886 4.350 -0.000 0.000 0.305 275 T C -0.676 173.782 174.700 -0.403 0.000 1.001 275 T CA -0.719 61.209 62.100 -0.286 0.000 0.950 275 T CB 0.778 69.512 68.868 -0.224 0.000 0.955 275 T HN 0.538 nan 8.240 nan 0.000 0.471 276 L N 2.799 123.980 121.223 -0.070 0.000 2.352 276 L HA 0.641 4.981 4.340 -0.000 0.000 0.269 276 L C 0.228 177.190 176.870 0.154 0.000 1.034 276 L CA -0.273 54.615 54.840 0.080 0.000 0.806 276 L CB 2.050 44.292 42.059 0.305 0.000 1.244 276 L HN 0.684 nan 8.230 nan 0.000 0.447 277 S N 0.798 116.628 115.700 0.216 0.000 2.455 277 S HA 0.108 4.578 4.470 -0.000 0.000 0.278 277 S C 1.323 176.015 174.600 0.153 0.000 1.216 277 S CA 0.228 58.548 58.200 0.200 0.000 1.055 277 S CB 0.713 64.077 63.200 0.274 0.000 0.939 277 S HN 0.896 nan 8.310 nan 0.000 0.494 278 T N 2.101 116.718 114.554 0.104 0.000 2.653 278 T HA -0.358 3.992 4.350 -0.000 0.000 0.267 278 T C 1.504 176.150 174.700 -0.090 0.000 1.037 278 T CA 1.957 64.059 62.100 0.004 0.000 1.159 278 T CB -1.080 67.814 68.868 0.043 0.000 0.859 278 T HN 0.685 nan 8.240 nan 0.000 0.449 279 Y N 2.011 122.162 120.300 -0.248 0.000 2.096 279 Y HA -0.327 4.223 4.550 0.000 0.000 0.276 279 Y C 2.002 177.653 175.900 -0.415 0.000 1.209 279 Y CA 1.886 59.733 58.100 -0.423 0.000 1.137 279 Y CB -0.637 37.387 38.460 -0.727 0.000 0.956 279 Y HN 0.402 nan 8.280 nan 0.000 0.506 280 Y N -1.846 118.545 120.300 0.152 0.000 2.490 280 Y HA -0.010 4.540 4.550 -0.000 0.000 0.281 280 Y C 2.072 177.937 175.900 -0.057 0.000 1.174 280 Y CA 0.079 58.226 58.100 0.079 0.000 1.295 280 Y CB -0.254 38.277 38.460 0.118 0.000 1.062 280 Y HN -0.057 nan 8.280 nan 0.000 0.522 281 V N 1.255 121.121 119.914 -0.079 0.000 2.278 281 V HA -0.390 3.730 4.120 -0.000 0.000 0.251 281 V C 2.014 178.019 176.094 -0.149 0.000 1.062 281 V CA 2.456 64.601 62.300 -0.258 0.000 1.038 281 V CB -0.733 30.751 31.823 -0.564 0.000 0.646 281 V HN 0.578 nan 8.190 nan 0.000 0.447 282 D N -0.344 119.982 120.400 -0.125 0.000 2.144 282 D HA -0.268 4.372 4.640 -0.000 0.000 0.199 282 D C 2.040 178.355 176.300 0.025 0.000 0.984 282 D CA 1.602 55.558 54.000 -0.073 0.000 0.834 282 D CB -0.544 40.185 40.800 -0.118 0.000 0.955 282 D HN 0.554 nan 8.370 nan 0.000 0.465 283 Q N -0.013 119.833 119.800 0.077 0.000 2.245 283 Q HA -0.010 4.330 4.340 -0.000 0.000 0.201 283 Q C 1.686 177.793 176.000 0.179 0.000 0.955 283 Q CA 0.637 56.541 55.803 0.169 0.000 0.870 283 Q CB 0.356 29.208 28.738 0.190 0.000 0.945 283 Q HN 0.277 nan 8.270 nan 0.000 0.461 284 V N 0.021 119.978 119.914 0.071 0.000 2.403 284 V HA -0.132 3.988 4.120 -0.000 0.000 0.239 284 V C 1.903 177.934 176.094 -0.104 0.000 1.041 284 V CA 0.757 63.029 62.300 -0.047 0.000 1.051 284 V CB -0.248 31.571 31.823 -0.007 0.000 0.704 284 V HN 0.221 nan 8.190 nan 0.000 0.472 285 L N -0.062 121.112 121.223 -0.080 0.000 2.131 285 L HA 0.442 4.782 4.340 -0.000 0.000 0.206 285 L C 1.035 177.906 176.870 0.001 0.000 1.087 285 L CA 1.832 56.596 54.840 -0.126 0.000 0.767 285 L CB -0.511 41.388 42.059 -0.267 0.000 0.917 285 L HN 0.565 nan 8.230 nan 0.000 0.441 286 G N -2.267 106.600 108.800 0.112 0.000 2.326 286 G HA2 0.254 4.214 3.960 -0.000 0.000 0.413 286 G HA3 0.254 4.214 3.960 -0.000 0.000 0.413 286 G C -1.241 173.703 174.900 0.074 0.000 1.444 286 G CA -0.240 44.998 45.100 0.229 0.000 1.002 286 G HN 0.072 nan 8.290 nan 0.000 0.649 287 S N -1.725 113.985 115.700 0.018 0.000 2.704 287 S HA 0.754 5.224 4.470 -0.000 0.000 0.296 287 S C 1.854 176.437 174.600 -0.028 0.000 1.138 287 S CA 0.926 59.102 58.200 -0.040 0.000 0.875 287 S CB 1.412 64.549 63.200 -0.105 0.000 1.151 287 S HN 2.169 nan 8.310 nan 0.000 0.500 288 S N 1.115 116.794 115.700 -0.034 0.000 2.419 288 S HA -0.092 4.378 4.470 -0.000 0.000 0.235 288 S C 1.007 175.587 174.600 -0.032 0.000 1.019 288 S CA 1.465 59.652 58.200 -0.022 0.000 0.982 288 S CB -0.670 62.514 63.200 -0.027 0.000 0.789 288 S HN 0.969 nan 8.310 nan 0.000 0.490 289 S N 1.058 116.720 115.700 -0.064 0.000 2.489 289 S HA 0.532 5.002 4.470 -0.000 0.000 0.237 289 S C 0.131 174.663 174.600 -0.113 0.000 1.220 289 S CA -0.172 57.982 58.200 -0.076 0.000 1.231 289 S CB -0.219 62.928 63.200 -0.089 0.000 0.900 289 S HN 0.767 nan 8.310 nan 0.000 0.492 290 T N -2.514 111.992 114.554 -0.080 0.000 2.665 290 T HA 0.799 5.149 4.350 -0.000 0.000 0.303 290 T C -0.591 174.161 174.700 0.086 0.000 1.334 290 T CA -0.578 61.471 62.100 -0.086 0.000 1.011 290 T CB 0.932 69.591 68.868 -0.349 0.000 1.573 290 T HN 0.544 nan 8.240 nan 0.000 0.492 291 A N 0.196 123.164 122.820 0.247 0.000 2.293 291 A HA 0.639 4.959 4.320 -0.000 0.000 0.302 291 A C -0.002 177.736 177.584 0.256 0.000 1.119 291 A CA -0.755 51.421 52.037 0.232 0.000 0.823 291 A CB 0.252 19.394 19.000 0.236 0.000 1.097 291 A HN 0.763 nan 8.150 nan 0.000 0.491 292 Q N 1.057 120.955 119.800 0.164 0.000 2.344 292 Q HA 0.191 4.531 4.340 -0.000 0.000 0.253 292 Q C 0.114 176.176 176.000 0.103 0.000 1.050 292 Q CA -0.464 55.426 55.803 0.144 0.000 0.912 292 Q CB 0.807 29.632 28.738 0.145 0.000 1.258 292 Q HN 0.641 nan 8.270 nan 0.000 0.443 293 L N 2.672 123.913 121.223 0.031 0.000 2.275 293 L HA -0.143 4.197 4.340 -0.000 0.000 0.215 293 L C 1.743 178.661 176.870 0.079 0.000 1.119 293 L CA 1.552 56.364 54.840 -0.047 0.000 0.790 293 L CB -0.157 41.681 42.059 -0.368 0.000 0.919 293 L HN 0.764 nan 8.230 nan 0.000 0.443 294 M N -0.744 118.900 119.600 0.073 0.000 2.123 294 M HA -0.047 4.433 4.480 -0.000 0.000 0.263 294 M C -0.043 176.342 176.300 0.141 0.000 1.069 294 M CA 1.426 56.798 55.300 0.120 0.000 1.133 294 M CB -2.128 30.555 32.600 0.138 0.000 1.356 294 M HN 0.037 nan 8.290 nan 0.000 0.415 295 P HA -0.136 nan 4.420 nan 0.000 0.217 295 P C 1.887 179.231 177.300 0.073 0.000 1.151 295 P CA 1.254 64.419 63.100 0.108 0.000 0.849 295 P CB -0.156 31.606 31.700 0.103 0.000 0.787 296 V N -0.732 119.228 119.914 0.076 0.000 2.343 296 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 296 V C 2.321 178.395 176.094 -0.033 0.000 1.051 296 V CA 1.573 63.881 62.300 0.014 0.000 1.036 296 V CB -0.985 30.858 31.823 0.034 0.000 0.654 296 V HN 0.093 nan 8.190 nan 0.000 0.451 297 I N -0.228 120.365 120.570 0.038 0.000 2.179 297 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 297 I C 2.567 178.718 176.117 0.056 0.000 1.088 297 I CA 1.622 62.957 61.300 0.058 0.000 1.357 297 I CB -0.428 37.666 38.000 0.157 0.000 1.051 297 I HN 0.388 nan 8.210 nan 0.000 0.409 298 E N 0.636 120.872 120.200 0.060 0.000 2.049 298 E HA -0.311 4.039 4.350 -0.000 0.000 0.198 298 E C 2.289 178.902 176.600 0.021 0.000 1.007 298 E CA 1.517 57.944 56.400 0.046 0.000 0.809 298 E CB -0.230 29.505 29.700 0.057 0.000 0.749 298 E HN 0.317 nan 8.360 nan 0.000 0.450 299 R N 0.680 121.186 120.500 0.011 0.000 2.117 299 R HA -0.195 4.145 4.340 -0.000 0.000 0.243 299 R C 1.714 178.001 176.300 -0.022 0.000 1.143 299 R CA 1.559 57.655 56.100 -0.008 0.000 0.968 299 R CB 0.083 30.373 30.300 -0.016 0.000 0.863 299 R HN 0.128 nan 8.270 nan 0.000 0.444 300 E N -1.171 119.011 120.200 -0.029 0.000 2.318 300 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 300 E C 1.242 177.853 176.600 0.019 0.000 0.998 300 E CA 0.941 57.325 56.400 -0.026 0.000 0.859 300 E CB 0.430 30.084 29.700 -0.076 0.000 0.812 300 E HN 0.228 nan 8.360 nan 0.000 0.492 301 T N 0.082 114.649 114.554 0.021 0.000 3.040 301 T HA 0.014 4.364 4.350 -0.000 0.000 0.266 301 T C -0.317 174.370 174.700 -0.021 0.000 1.005 301 T CA 0.427 62.520 62.100 -0.011 0.000 0.906 301 T CB -0.037 68.809 68.868 -0.037 0.000 1.082 301 T HN 0.079 nan 8.240 nan 0.000 0.531 302 T N 2.153 116.703 114.554 -0.008 0.000 3.429 302 T HA -0.130 4.220 4.350 -0.000 0.000 0.417 302 T C -0.103 174.597 174.700 -0.000 0.000 0.767 302 T CA 0.788 62.885 62.100 -0.005 0.000 2.141 302 T CB -2.178 66.682 68.868 -0.012 0.000 1.699 302 T HN 0.492 nan 8.240 nan 0.000 0.685 303 T N 1.206 115.768 114.554 0.012 0.000 2.816 303 T HA 0.709 5.059 4.350 -0.000 0.000 0.299 303 T C -0.272 174.450 174.700 0.036 0.000 1.230 303 T CA -0.917 61.196 62.100 0.021 0.000 1.007 303 T CB 1.731 70.607 68.868 0.012 0.000 1.289 303 T HN 0.410 nan 8.240 nan 0.000 0.508 304 I N 1.731 122.328 120.570 0.045 0.000 2.433 304 I HA 0.551 4.721 4.170 -0.000 0.000 0.292 304 I C -0.907 175.254 176.117 0.074 0.000 1.001 304 I CA -0.830 60.501 61.300 0.053 0.000 1.119 304 I CB 1.560 39.585 38.000 0.041 0.000 1.289 304 I HN 0.404 nan 8.210 nan 0.000 0.438 305 I N 5.365 125.996 120.570 0.102 0.000 2.468 305 I HA 0.303 4.473 4.170 -0.000 0.000 0.285 305 I C -0.265 175.957 176.117 0.175 0.000 1.039 305 I CA -0.283 61.116 61.300 0.165 0.000 1.074 305 I CB 1.850 39.981 38.000 0.218 0.000 1.228 305 I HN 0.557 nan 8.210 nan 0.000 0.436 306 S N 5.460 121.237 115.700 0.129 0.000 2.568 306 S HA 0.881 5.351 4.470 -0.000 0.000 0.302 306 S C -0.996 173.660 174.600 0.093 0.000 1.082 306 S CA -0.596 57.577 58.200 -0.045 0.000 1.009 306 S CB 1.979 65.138 63.200 -0.067 0.000 1.069 306 S HN 0.554 nan 8.310 nan 0.000 0.500 307 Y N -1.655 118.660 120.300 0.025 0.000 2.609 307 Y HA 0.787 5.337 4.550 -0.000 0.000 0.336 307 Y C -2.692 173.171 175.900 -0.061 0.000 1.129 307 Y CA -2.216 55.855 58.100 -0.048 0.000 1.040 307 Y CB -0.625 37.876 38.460 0.068 0.000 1.310 307 Y HN 0.644 nan 8.280 nan 0.000 0.460 319 N N -1.062 117.669 118.700 0.052 0.000 2.415 319 N HA 0.175 4.914 4.740 -0.000 0.000 0.174 319 N C 0.354 175.910 175.510 0.076 0.000 1.048 319 N CA 0.150 53.234 53.050 0.056 0.000 0.895 319 N CB 0.457 38.973 38.487 0.049 0.000 1.036 319 N HN 0.272 nan 8.380 nan 0.000 0.449 320 I N 1.016 121.630 120.570 0.074 0.000 2.377 320 I HA 0.192 4.362 4.170 -0.000 0.000 0.293 320 I C -0.979 175.221 176.117 0.139 0.000 0.987 320 I CA -0.664 60.683 61.300 0.079 0.000 1.185 320 I CB 0.682 38.692 38.000 0.017 0.000 1.341 320 I HN 0.054 nan 8.210 nan 0.000 0.455 321 Y N 5.349 125.658 120.300 0.016 0.000 2.341 321 Y HA 0.360 4.910 4.550 -0.000 0.000 0.338 321 Y C 0.025 175.953 175.900 0.047 0.000 0.965 321 Y CA -0.640 57.484 58.100 0.039 0.000 1.108 321 Y CB 1.383 39.879 38.460 0.060 0.000 1.180 321 Y HN 0.618 nan 8.280 nan 0.000 0.458 322 E N 6.732 126.792 120.200 -0.234 0.000 2.156 322 E HA 0.437 4.787 4.350 -0.000 0.000 0.279 322 E C -1.374 175.171 176.600 -0.092 0.000 0.965 322 E CA -0.534 55.798 56.400 -0.113 0.000 0.789 322 E CB 0.797 30.420 29.700 -0.129 0.000 1.098 322 E HN 0.714 nan 8.360 nan 0.000 0.397 323 I N 4.791 125.453 120.570 0.153 0.000 2.330 323 I HA 0.259 4.429 4.170 -0.000 0.000 0.289 323 I C -0.020 176.251 176.117 0.256 0.000 1.001 323 I CA -0.666 60.782 61.300 0.247 0.000 1.193 323 I CB 1.425 39.626 38.000 0.336 0.000 1.345 323 I HN 0.345 nan 8.210 nan 0.000 0.461 324 K N 6.077 126.609 120.400 0.221 0.000 2.211 324 K HA 0.593 4.912 4.320 -0.000 0.000 0.275 324 K C -1.205 175.475 176.600 0.133 0.000 1.024 324 K CA -0.480 55.921 56.287 0.190 0.000 0.887 324 K CB 1.378 33.977 32.500 0.164 0.000 1.084 324 K HN 0.382 nan 8.250 nan 0.000 0.463 325 V N 4.643 124.610 119.914 0.087 0.000 2.513 325 V HA 0.452 4.572 4.120 -0.000 0.000 0.299 325 V C -0.471 175.651 176.094 0.047 0.000 1.035 325 V CA -0.859 61.483 62.300 0.069 0.000 0.889 325 V CB 1.694 33.551 31.823 0.057 0.000 0.988 325 V HN 0.517 nan 8.190 nan 0.000 0.440 326 V N 2.713 122.661 119.914 0.056 0.000 2.962 326 V HA 1.064 5.184 4.120 -0.000 0.000 0.313 326 V C 0.393 176.531 176.094 0.073 0.000 1.099 326 V CA 0.316 62.658 62.300 0.070 0.000 0.971 326 V CB 1.724 33.584 31.823 0.062 0.000 1.028 326 V HN 1.289 nan 8.190 nan 0.000 0.430 327 G N 2.328 111.193 108.800 0.108 0.000 2.369 327 G HA2 0.077 4.037 3.960 -0.000 0.000 0.293 327 G HA3 0.077 4.037 3.960 -0.000 0.000 0.293 327 G C -1.396 173.595 174.900 0.152 0.000 1.301 327 G CA -0.985 44.170 45.100 0.092 0.000 0.913 327 G HN 0.595 nan 8.290 nan 0.000 0.540 328 N N -0.562 118.195 118.700 0.096 0.000 2.340 328 N HA 0.141 4.881 4.740 -0.000 0.000 0.236 328 N C 1.606 177.068 175.510 -0.082 0.000 1.296 328 N CA -0.095 53.013 53.050 0.098 0.000 0.896 328 N CB 0.715 39.211 38.487 0.015 0.000 1.127 328 N HN 0.617 nan 8.380 nan 0.000 0.442 329 I N 0.870 121.194 120.570 -0.409 0.000 2.163 329 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 329 I C 1.396 177.302 176.117 -0.352 0.000 1.085 329 I CA 1.728 62.593 61.300 -0.724 0.000 1.347 329 I CB -0.299 37.057 38.000 -1.074 0.000 1.044 329 I HN 0.426 nan 8.210 nan 0.000 0.408 330 D N 0.329 120.582 120.400 -0.244 0.000 2.117 330 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 330 D C 1.811 178.005 176.300 -0.176 0.000 0.987 330 D CA 1.590 55.480 54.000 -0.183 0.000 0.829 330 D CB -0.366 40.355 40.800 -0.131 0.000 0.961 330 D HN 0.446 nan 8.370 nan 0.000 0.460 331 N N 0.425 119.040 118.700 -0.143 0.000 2.142 331 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 331 N C 2.073 177.492 175.510 -0.152 0.000 1.023 331 N CA 0.520 53.491 53.050 -0.132 0.000 0.852 331 N CB -0.559 37.881 38.487 -0.078 0.000 0.998 331 N HN 0.036 nan 8.380 nan 0.000 0.424 332 V N 1.393 121.230 119.914 -0.129 0.000 2.255 332 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 332 V C 2.123 178.105 176.094 -0.188 0.000 1.051 332 V CA 1.378 63.609 62.300 -0.114 0.000 1.018 332 V CB -0.763 31.027 31.823 -0.056 0.000 0.641 332 V HN 0.310 nan 8.190 nan 0.000 0.445 333 L N -0.482 120.594 121.223 -0.245 0.000 2.450 333 L HA -0.152 4.187 4.340 -0.000 0.000 0.224 333 L C 2.421 179.088 176.870 -0.337 0.000 1.149 333 L CA 1.109 55.749 54.840 -0.332 0.000 0.816 333 L CB -0.528 41.311 42.059 -0.367 0.000 0.932 333 L HN 0.300 nan 8.230 nan 0.000 0.449 334 K N 0.419 120.617 120.400 -0.337 0.000 2.166 334 K HA 0.094 4.414 4.320 -0.000 0.000 0.201 334 K C 2.100 178.347 176.600 -0.589 0.000 1.052 334 K CA 1.043 57.035 56.287 -0.491 0.000 0.969 334 K CB -0.114 32.120 32.500 -0.444 0.000 0.761 334 K HN 0.124 nan 8.250 nan 0.000 0.459 335 A N 1.322 123.936 122.820 -0.344 0.000 1.877 335 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 335 A C 2.178 179.635 177.584 -0.211 0.000 1.186 335 A CA 1.816 53.727 52.037 -0.210 0.000 0.620 335 A CB -0.643 18.298 19.000 -0.098 0.000 0.822 335 A HN 0.353 nan 8.150 nan 0.000 0.443 336 R N -0.773 119.583 120.500 -0.240 0.000 2.112 336 R HA -0.262 4.078 4.340 -0.000 0.000 0.242 336 R C 2.270 178.410 176.300 -0.266 0.000 1.137 336 R CA 2.207 58.143 56.100 -0.274 0.000 0.944 336 R CB -0.363 29.788 30.300 -0.250 0.000 0.857 336 R HN 0.329 nan 8.270 nan 0.000 0.435 337 R N -0.338 120.009 120.500 -0.256 0.000 2.091 337 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 337 R C 2.151 178.474 176.300 0.039 0.000 1.136 337 R CA 1.855 57.863 56.100 -0.153 0.000 0.959 337 R CB -0.836 29.328 30.300 -0.227 0.000 0.856 337 R HN 0.400 nan 8.270 nan 0.000 0.437 338 Y N -0.093 120.174 120.300 -0.056 0.000 2.242 338 Y HA -0.038 4.512 4.550 -0.000 0.000 0.291 338 Y C 2.148 178.130 175.900 0.136 0.000 1.137 338 Y CA 0.390 58.528 58.100 0.064 0.000 1.181 338 Y CB -0.599 37.842 38.460 -0.031 0.000 0.989 338 Y HN 0.016 nan 8.280 nan 0.000 0.527 339 I N -0.567 120.052 120.570 0.082 0.000 2.142 339 I HA -0.359 3.811 4.170 -0.000 0.000 0.240 339 I C 2.341 178.350 176.117 -0.180 0.000 1.078 339 I CA 1.541 62.763 61.300 -0.129 0.000 1.343 339 I CB -0.455 37.278 38.000 -0.446 0.000 1.046 339 I HN 0.169 nan 8.210 nan 0.000 0.405 340 M N -0.036 119.435 119.600 -0.214 0.000 2.279 340 M HA -0.202 4.278 4.480 -0.000 0.000 0.264 340 M C 1.384 177.709 176.300 0.041 0.000 1.062 340 M CA 1.374 56.628 55.300 -0.077 0.000 1.099 340 M CB -0.616 31.962 32.600 -0.036 0.000 1.394 340 M HN 0.204 nan 8.290 nan 0.000 0.426 341 D N 0.590 121.062 120.400 0.121 0.000 2.310 341 D HA -0.036 4.604 4.640 -0.000 0.000 0.212 341 D C 1.892 178.232 176.300 0.066 0.000 0.965 341 D CA 0.964 55.077 54.000 0.188 0.000 0.879 341 D CB 0.007 41.006 40.800 0.332 0.000 0.921 341 D HN 0.391 nan 8.370 nan 0.000 0.510 342 L N 0.026 121.188 121.223 -0.102 0.000 2.446 342 L HA 0.100 4.440 4.340 -0.000 0.000 0.219 342 L C 0.892 177.687 176.870 -0.125 0.000 1.116 342 L CA -0.086 54.616 54.840 -0.229 0.000 0.844 342 L CB 0.069 41.888 42.059 -0.400 0.000 0.970 342 L HN -0.085 nan 8.230 nan 0.000 0.457 343 L N 2.728 123.904 121.223 -0.077 0.000 2.578 343 L HA 0.023 4.363 4.340 -0.000 0.000 0.279 343 L C -1.728 175.048 176.870 -0.157 0.000 1.227 343 L CA -1.183 53.599 54.840 -0.096 0.000 0.900 343 L CB -0.001 42.038 42.059 -0.034 0.000 1.144 343 L HN -0.118 nan 8.230 nan 0.000 0.496 344 P HA 0.208 nan 4.420 nan 0.000 0.272 344 P C -0.784 176.414 177.300 -0.170 0.000 1.230 344 P CA -0.116 62.849 63.100 -0.226 0.000 0.788 344 P CB 1.862 33.366 31.700 -0.327 0.000 0.949 345 I N 0.405 120.902 120.570 -0.122 0.000 2.913 345 I HA 0.444 4.614 4.170 -0.000 0.000 0.302 345 I C -1.188 174.907 176.117 -0.037 0.000 1.246 345 I CA -0.384 60.871 61.300 -0.074 0.000 1.010 345 I CB 2.218 40.149 38.000 -0.116 0.000 1.259 345 I HN 0.606 nan 8.210 nan 0.000 0.434 346 S N 6.524 122.233 115.700 0.015 0.000 2.547 346 S HA 0.642 5.112 4.470 -0.000 0.000 0.270 346 S C -1.203 173.446 174.600 0.082 0.000 1.150 346 S CA -0.857 57.371 58.200 0.046 0.000 0.850 346 S CB 1.917 65.155 63.200 0.063 0.000 1.118 346 S HN 0.738 nan 8.310 nan 0.000 0.461 347 M N 2.289 121.960 119.600 0.118 0.000 2.263 347 M HA 0.609 5.089 4.480 -0.000 0.000 0.295 347 M C -1.639 174.802 176.300 0.235 0.000 1.028 347 M CA -0.267 55.130 55.300 0.161 0.000 0.921 347 M CB 1.180 33.881 32.600 0.168 0.000 1.601 347 M HN 0.961 nan 8.290 nan 0.000 0.440 348 C N 4.534 123.959 119.300 0.209 0.000 2.399 348 C HA 0.967 5.427 4.460 -0.000 0.000 0.348 348 C C -0.748 174.461 174.990 0.364 0.000 1.183 348 C CA -0.463 58.666 59.018 0.184 0.000 2.023 348 C CB 0.916 28.696 27.740 0.067 0.000 2.361 348 C HN 0.902 nan 8.230 nan 0.000 0.521 349 F N -0.400 119.570 119.950 0.033 0.000 2.890 349 F HA 0.457 4.984 4.527 -0.000 0.000 0.326 349 F C -1.443 174.374 175.800 0.030 0.000 1.143 349 F CA -1.037 56.982 58.000 0.031 0.000 0.906 349 F CB 0.384 39.414 39.000 0.051 0.000 1.303 349 F HN 0.390 nan 8.300 nan 0.000 0.447 350 N N 1.313 120.093 118.700 0.133 0.000 2.443 350 N HA 0.783 5.523 4.740 -0.000 0.000 0.293 350 N C -1.609 173.986 175.510 0.142 0.000 1.159 350 N CA -0.560 52.509 53.050 0.032 0.000 0.904 350 N CB 2.566 41.074 38.487 0.035 0.000 1.214 350 N HN 0.940 nan 8.380 nan 0.000 0.513 351 I N -0.010 120.608 120.570 0.080 0.000 2.627 351 I HA 0.181 4.351 4.170 -0.000 0.000 0.288 351 I C -0.846 175.325 176.117 0.089 0.000 1.202 351 I CA -0.630 60.746 61.300 0.127 0.000 1.050 351 I CB 1.244 39.357 38.000 0.188 0.000 1.264 351 I HN 0.222 nan 8.210 nan 0.000 0.429 352 K N 5.579 126.039 120.400 0.099 0.000 2.448 352 K HA 0.108 4.428 4.320 -0.000 0.000 0.278 352 K C 0.981 177.625 176.600 0.073 0.000 1.009 352 K CA -0.099 56.236 56.287 0.080 0.000 0.995 352 K CB 0.489 33.038 32.500 0.080 0.000 0.917 352 K HN 0.593 nan 8.250 nan 0.000 0.481 353 N N 1.121 119.853 118.700 0.053 0.000 2.132 353 N HA -0.191 4.549 4.740 -0.000 0.000 0.191 353 N C 1.584 177.118 175.510 0.039 0.000 1.015 353 N CA 2.052 55.127 53.050 0.041 0.000 0.864 353 N CB -0.297 38.208 38.487 0.030 0.000 1.006 353 N HN 0.715 nan 8.380 nan 0.000 0.430 354 T N -2.296 112.280 114.554 0.038 0.000 3.113 354 T HA -0.021 4.329 4.350 -0.000 0.000 0.263 354 T C 0.557 175.274 174.700 0.029 0.000 1.143 354 T CA 0.815 62.930 62.100 0.024 0.000 1.090 354 T CB -0.016 68.860 68.868 0.013 0.000 0.922 354 T HN -0.065 nan 8.240 nan 0.000 0.521 355 D N 0.361 120.806 120.400 0.074 0.000 2.501 355 D HA 0.379 5.019 4.640 -0.000 0.000 0.226 355 D C -0.071 176.337 176.300 0.181 0.000 1.198 355 D CA -0.061 54.023 54.000 0.140 0.000 0.830 355 D CB 0.247 41.206 40.800 0.265 0.000 1.014 355 D HN 0.478 nan 8.370 nan 0.000 0.496 356 M N 0.544 120.203 119.600 0.099 0.000 2.478 356 M HA 0.625 5.105 4.480 -0.000 0.000 0.327 356 M C 0.351 176.685 176.300 0.056 0.000 1.187 356 M CA -0.877 54.471 55.300 0.080 0.000 1.022 356 M CB 1.856 34.487 32.600 0.052 0.000 1.629 356 M HN -0.099 nan 8.290 nan 0.000 0.461 367 I N 1.692 122.132 120.570 -0.217 0.000 2.775 367 I HA -0.043 4.127 4.170 -0.000 0.000 0.290 367 I C 0.278 176.227 176.117 -0.280 0.000 1.203 367 I CA 0.858 62.059 61.300 -0.165 0.000 1.433 367 I CB -0.557 37.418 38.000 -0.042 0.000 1.354 367 I HN 0.267 nan 8.210 nan 0.000 0.579 368 H N 7.446 126.509 119.070 -0.010 0.000 2.587 368 H HA 0.531 5.087 4.556 -0.000 0.000 0.325 368 H C -0.379 174.964 175.328 0.025 0.000 1.012 368 H CA -0.427 55.610 56.048 -0.017 0.000 1.213 368 H CB 1.638 31.365 29.762 -0.058 0.000 1.431 368 H HN 0.438 nan 8.280 nan 0.000 0.492 369 M N 4.370 124.093 119.600 0.204 0.000 2.465 369 M HA 0.526 5.006 4.480 -0.000 0.000 0.316 369 M C -0.629 175.751 176.300 0.133 0.000 1.121 369 M CA -0.531 54.852 55.300 0.138 0.000 0.934 369 M CB 2.616 35.300 32.600 0.139 0.000 1.692 369 M HN 0.327 nan 8.290 nan 0.000 0.444 370 I N 3.465 124.073 120.570 0.062 0.000 2.656 370 I HA 0.529 4.699 4.170 -0.000 0.000 0.292 370 I C -1.171 174.938 176.117 -0.015 0.000 1.144 370 I CA -0.679 60.648 61.300 0.046 0.000 1.038 370 I CB 2.773 40.802 38.000 0.049 0.000 1.244 370 I HN 0.656 nan 8.210 nan 0.000 0.420 371 I N 4.330 124.889 120.570 -0.019 0.000 2.410 371 I HA 0.256 4.426 4.170 -0.000 0.000 0.286 371 I C -0.809 175.298 176.117 -0.017 0.000 1.009 371 I CA -0.691 60.574 61.300 -0.059 0.000 1.111 371 I CB 1.566 39.501 38.000 -0.110 0.000 1.262 371 I HN 0.560 nan 8.210 nan 0.000 0.443 372 D N 4.980 125.371 120.400 -0.016 0.000 2.423 372 D HA 0.078 4.718 4.640 -0.000 0.000 0.255 372 D C 0.729 177.029 176.300 -0.000 0.000 1.174 372 D CA -0.551 53.449 54.000 -0.000 0.000 1.008 372 D CB 0.689 41.491 40.800 0.003 0.000 1.101 372 D HN 0.524 nan 8.370 nan 0.000 0.516 373 E N -0.370 119.836 120.200 0.009 0.000 2.365 373 E HA 0.004 4.354 4.350 -0.000 0.000 0.188 373 E C 0.067 176.676 176.600 0.016 0.000 1.102 373 E CA 0.055 56.464 56.400 0.014 0.000 0.927 373 E CB -0.376 29.334 29.700 0.017 0.000 1.073 373 E HN 0.305 nan 8.360 nan 0.000 0.467 374 S N -0.680 115.024 115.700 0.006 0.000 2.520 374 S HA 0.380 4.850 4.470 -0.000 0.000 0.219 374 S C 1.309 175.902 174.600 -0.012 0.000 1.028 374 S CA 0.142 58.346 58.200 0.006 0.000 0.921 374 S CB 0.957 64.156 63.200 -0.001 0.000 0.844 374 S HN 0.565 nan 8.310 nan 0.000 0.495 375 G N 1.454 110.239 108.800 -0.025 0.000 2.184 375 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.206 375 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.206 375 G C -0.075 174.775 174.900 -0.083 0.000 0.995 375 G CA -0.464 44.606 45.100 -0.048 0.000 0.651 375 G HN 0.346 nan 8.290 nan 0.000 0.511 376 I N 1.582 122.110 120.570 -0.071 0.000 2.472 376 I HA 0.487 4.657 4.170 -0.000 0.000 0.290 376 I C 0.728 176.803 176.117 -0.070 0.000 1.016 376 I CA -1.108 60.151 61.300 -0.068 0.000 1.348 376 I CB 1.122 39.102 38.000 -0.035 0.000 1.417 376 I HN 0.027 nan 8.210 nan 0.000 0.521 377 I N 6.215 126.740 120.570 -0.075 0.000 2.382 377 I HA 0.231 4.401 4.170 -0.000 0.000 0.286 377 I C -0.568 175.531 176.117 -0.029 0.000 1.002 377 I CA -0.802 60.442 61.300 -0.092 0.000 1.135 377 I CB 1.885 39.785 38.000 -0.166 0.000 1.288 377 I HN 0.279 nan 8.210 nan 0.000 0.448 378 L N 8.218 129.438 121.223 -0.005 0.000 2.257 378 L HA 0.426 4.766 4.340 -0.000 0.000 0.290 378 L C -0.316 176.567 176.870 0.023 0.000 1.044 378 L CA -0.002 54.856 54.840 0.029 0.000 0.810 378 L CB 0.727 42.816 42.059 0.051 0.000 1.193 378 L HN 0.505 nan 8.230 nan 0.000 0.425 379 K N 6.427 126.834 120.400 0.013 0.000 2.323 379 K HA 0.605 4.924 4.320 -0.000 0.000 0.259 379 K C -1.444 175.153 176.600 -0.005 0.000 0.947 379 K CA -0.544 55.755 56.287 0.020 0.000 0.819 379 K CB 1.030 33.541 32.500 0.019 0.000 1.109 379 K HN 0.689 nan 8.250 nan 0.000 0.429 380 M N 3.401 123.021 119.600 0.034 0.000 2.190 380 M HA 0.220 4.700 4.480 -0.000 0.000 0.312 380 M C -0.960 175.357 176.300 0.028 0.000 0.990 380 M CA -0.682 54.629 55.300 0.018 0.000 0.927 380 M CB 2.132 34.769 32.600 0.061 0.000 1.571 380 M HN 0.506 nan 8.290 nan 0.000 0.427 381 T N 5.147 119.696 114.554 -0.009 0.000 2.821 381 T HA 0.379 4.729 4.350 -0.000 0.000 0.307 381 T C -2.403 172.296 174.700 -0.002 0.000 1.034 381 T CA -1.224 60.870 62.100 -0.009 0.000 0.953 381 T CB 0.721 69.582 68.868 -0.011 0.000 0.968 381 T HN 0.400 nan 8.240 nan 0.000 0.462 382 P HA 0.151 nan 4.420 nan 0.000 0.264 382 P C -0.555 176.752 177.300 0.012 0.000 1.193 382 P CA -0.080 63.031 63.100 0.018 0.000 0.763 382 P CB 0.657 32.369 31.700 0.020 0.000 0.810 383 S N 2.094 117.806 115.700 0.020 0.000 2.618 383 S HA 0.675 5.145 4.470 -0.000 0.000 0.277 383 S C -0.983 173.644 174.600 0.044 0.000 1.138 383 S CA -0.862 57.355 58.200 0.028 0.000 0.844 383 S CB 1.850 65.066 63.200 0.027 0.000 1.127 383 S HN 0.401 nan 8.310 nan 0.000 0.474 384 V N 1.575 121.522 119.914 0.055 0.000 2.841 384 V HA 0.683 4.803 4.120 -0.000 0.000 0.310 384 V C -2.191 173.975 176.094 0.121 0.000 1.090 384 V CA -0.763 61.579 62.300 0.070 0.000 0.930 384 V CB 2.034 33.876 31.823 0.030 0.000 1.014 384 V HN 1.029 nan 8.190 nan 0.000 0.425 385 Y N 6.002 126.306 120.300 0.007 0.000 2.491 385 Y HA 0.562 5.112 4.550 -0.000 0.000 0.334 385 Y C 0.184 176.087 175.900 0.006 0.000 0.969 385 Y CA -1.118 56.986 58.100 0.007 0.000 1.241 385 Y CB 0.981 39.447 38.460 0.010 0.000 1.105 385 Y HN 0.756 nan 8.280 nan 0.000 0.503 386 E N 7.616 127.550 120.200 -0.443 0.000 2.101 386 E HA 0.413 4.763 4.350 -0.000 0.000 0.260 386 E C -2.929 173.333 176.600 -0.563 0.000 0.897 386 E CA -2.311 53.817 56.400 -0.452 0.000 0.744 386 E CB 0.934 30.520 29.700 -0.191 0.000 1.140 386 E HN 0.383 nan 8.360 nan 0.000 0.419 387 P HA -0.129 nan 4.420 nan 0.000 0.267 387 P C -0.023 177.176 177.300 -0.168 0.000 1.195 387 P CA 0.520 63.373 63.100 -0.410 0.000 0.773 387 P CB 0.904 32.446 31.700 -0.263 0.000 0.837 388 A N 2.069 124.852 122.820 -0.062 0.000 2.108 388 A HA 0.012 4.332 4.320 -0.000 0.000 0.206 388 A C 1.549 179.124 177.584 -0.015 0.000 1.212 388 A CA 0.580 52.600 52.037 -0.029 0.000 0.843 388 A CB -0.297 18.703 19.000 0.001 0.000 0.902 388 A HN 0.423 nan 8.150 nan 0.000 0.477 389 D N -0.450 119.950 120.400 -0.001 0.000 2.323 389 D HA 0.037 4.676 4.640 -0.000 0.000 0.209 389 D C 1.547 177.844 176.300 -0.004 0.000 0.973 389 D CA 0.634 54.637 54.000 0.005 0.000 0.874 389 D CB 0.496 41.309 40.800 0.020 0.000 0.930 389 D HN 0.423 nan 8.370 nan 0.000 0.521 390 L N -0.676 120.537 121.223 -0.017 0.000 2.600 390 L HA 0.076 4.416 4.340 -0.000 0.000 0.213 390 L C -0.148 176.705 176.870 -0.030 0.000 1.045 390 L CA 0.204 55.033 54.840 -0.019 0.000 0.863 390 L CB 0.758 42.806 42.059 -0.019 0.000 1.189 390 L HN -0.163 nan 8.230 nan 0.000 0.484 391 L N 0.396 121.590 121.223 -0.048 0.000 3.472 391 L HA -0.235 4.105 4.340 -0.000 0.000 0.485 391 L C -0.317 176.524 176.870 -0.047 0.000 1.312 391 L CA 0.477 55.287 54.840 -0.051 0.000 0.869 391 L CB -1.986 40.052 42.059 -0.035 0.000 1.687 391 L HN 0.337 nan 8.230 nan 0.000 0.853 392 S N -1.756 113.908 115.700 -0.059 0.000 3.003 392 S HA 0.797 5.267 4.470 -0.000 0.000 0.313 392 S C 0.372 174.933 174.600 -0.066 0.000 1.230 392 S CA -0.366 57.806 58.200 -0.048 0.000 0.977 392 S CB 1.068 64.250 63.200 -0.030 0.000 1.340 392 S HN 1.244 nan 8.310 nan 0.000 0.608 393 G N 1.420 110.194 108.800 -0.044 0.000 2.628 393 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.259 393 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.259 393 G C -0.725 174.128 174.900 -0.079 0.000 0.091 393 G CA 0.323 45.398 45.100 -0.041 0.000 1.170 393 G HN 0.502 nan 8.290 nan 0.000 0.558 394 E N 1.312 121.483 120.200 -0.048 0.000 2.186 394 E HA 0.353 4.703 4.350 -0.000 0.000 0.255 394 E C -0.211 176.392 176.600 0.005 0.000 0.881 394 E CA -0.756 55.612 56.400 -0.053 0.000 0.752 394 E CB 1.686 31.360 29.700 -0.044 0.000 1.176 394 E HN 0.317 nan 8.360 nan 0.000 0.421 395 V N 6.141 126.086 119.914 0.052 0.000 2.353 395 V HA 0.221 4.341 4.120 -0.000 0.000 0.264 395 V C -1.917 174.232 176.094 0.092 0.000 1.049 395 V CA -1.547 60.813 62.300 0.100 0.000 0.896 395 V CB 0.527 32.458 31.823 0.179 0.000 1.025 395 V HN 0.509 nan 8.190 nan 0.000 0.475 396 P HA 0.437 nan 4.420 nan 0.000 0.282 396 P C -1.017 176.316 177.300 0.056 0.000 1.262 396 P CA -0.246 62.885 63.100 0.051 0.000 0.773 396 P CB 1.605 33.325 31.700 0.034 0.000 0.879 397 L N 1.534 122.790 121.223 0.055 0.000 2.359 397 L HA 0.704 5.044 4.340 -0.000 0.000 0.256 397 L C -1.001 175.888 176.870 0.032 0.000 1.026 397 L CA -0.797 54.072 54.840 0.048 0.000 0.828 397 L CB 1.765 43.857 42.059 0.055 0.000 1.406 397 L HN 0.095 nan 8.230 nan 0.000 0.413 398 N N 0.015 118.725 118.700 0.017 0.000 2.314 398 N HA 0.478 5.218 4.740 -0.000 0.000 0.304 398 N C -1.533 173.942 175.510 -0.059 0.000 1.073 398 N CA -0.370 52.674 53.050 -0.009 0.000 0.822 398 N CB 2.121 40.603 38.487 -0.008 0.000 1.280 398 N HN 0.689 nan 8.380 nan 0.000 0.489 399 C N 1.951 121.205 119.300 -0.076 0.000 2.223 399 C HA 0.633 5.093 4.460 -0.000 0.000 0.324 399 C C 0.968 175.830 174.990 -0.214 0.000 1.196 399 C CA -0.760 58.180 59.018 -0.130 0.000 1.628 399 C CB -1.044 26.654 27.740 -0.071 0.000 2.229 399 C HN 0.654 nan 8.230 nan 0.000 0.486 400 A N 3.183 125.729 122.820 -0.456 0.000 2.279 400 A HA 0.866 5.186 4.320 -0.000 0.000 0.303 400 A C -0.028 177.267 177.584 -0.482 0.000 1.108 400 A CA -0.254 51.437 52.037 -0.577 0.000 0.830 400 A CB 0.907 19.257 19.000 -1.082 0.000 1.106 400 A HN 0.841 nan 8.150 nan 0.000 0.493 401 S N 0.234 115.798 115.700 -0.227 0.000 2.592 401 S HA 0.553 5.023 4.470 -0.000 0.000 0.275 401 S C -1.859 172.765 174.600 0.041 0.000 1.169 401 S CA -0.510 57.660 58.200 -0.050 0.000 0.958 401 S CB 0.348 63.536 63.200 -0.020 0.000 1.095 401 S HN 0.582 nan 8.310 nan 0.000 0.471 402 L N 4.534 125.830 121.223 0.123 0.000 2.313 402 L HA 0.733 5.073 4.340 -0.000 0.000 0.283 402 L C 0.087 176.992 176.870 0.059 0.000 1.013 402 L CA -0.199 54.709 54.840 0.114 0.000 0.816 402 L CB 1.666 43.843 42.059 0.196 0.000 1.236 402 L HN 0.669 nan 8.230 nan 0.000 0.419 403 R N 1.137 121.644 120.500 0.012 0.000 2.919 403 R HA 0.971 5.311 4.340 -0.000 0.000 0.260 403 R C -0.674 175.586 176.300 -0.067 0.000 1.067 403 R CA -0.923 55.166 56.100 -0.019 0.000 1.003 403 R CB 2.020 32.312 30.300 -0.013 0.000 1.192 403 R HN 0.597 nan 8.270 nan 0.000 0.488 404 S N -0.920 114.722 115.700 -0.096 0.000 2.703 404 S HA 0.162 4.632 4.470 -0.000 0.000 0.270 404 S C -1.875 172.611 174.600 -0.189 0.000 0.972 404 S CA -0.891 57.217 58.200 -0.154 0.000 0.949 404 S CB 0.365 63.443 63.200 -0.203 0.000 1.209 404 S HN 0.462 nan 8.310 nan 0.000 0.464 405 K N 1.329 121.574 120.400 -0.259 0.000 2.174 405 K HA 0.349 4.668 4.320 -0.000 0.000 0.275 405 K C 1.161 177.525 176.600 -0.393 0.000 1.015 405 K CA -0.605 55.539 56.287 -0.239 0.000 0.933 405 K CB 0.771 33.227 32.500 -0.073 0.000 1.025 405 K HN 0.616 nan 8.250 nan 0.000 0.463 406 E N 1.772 121.796 120.200 -0.293 0.000 2.095 406 E HA -0.296 4.054 4.350 -0.000 0.000 0.212 406 E C 1.668 177.812 176.600 -0.759 0.000 1.044 406 E CA 2.413 58.557 56.400 -0.428 0.000 0.857 406 E CB -0.233 29.289 29.700 -0.297 0.000 0.764 406 E HN 0.681 nan 8.360 nan 0.000 0.462 407 F N 1.246 120.809 119.950 -0.644 0.000 2.225 407 F HA -0.208 4.319 4.527 -0.000 0.000 0.302 407 F C 1.616 177.183 175.800 -0.388 0.000 1.068 407 F CA 1.478 59.109 58.000 -0.614 0.000 1.327 407 F CB -0.495 38.356 39.000 -0.248 0.000 1.043 407 F HN -0.082 nan 8.300 nan 0.000 0.506 408 N N 0.865 118.744 118.700 -1.367 0.000 2.313 408 N HA 0.044 4.784 4.740 -0.000 0.000 0.207 408 N C 1.528 176.735 175.510 -0.505 0.000 1.141 408 N CA 0.221 52.706 53.050 -0.940 0.000 0.830 408 N CB -0.645 37.155 38.487 -1.144 0.000 1.008 408 N HN 0.613 nan 8.380 nan 0.000 0.481 409 I N 0.043 120.307 120.570 -0.511 0.000 2.264 409 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 409 I C 2.092 177.950 176.117 -0.432 0.000 1.111 409 I CA 1.272 62.290 61.300 -0.472 0.000 1.382 409 I CB 0.023 37.744 38.000 -0.465 0.000 1.060 409 I HN 0.166 nan 8.210 nan 0.000 0.418 410 K N 0.685 120.957 120.400 -0.214 0.000 2.211 410 K HA -0.262 4.058 4.320 -0.000 0.000 0.204 410 K C 1.873 178.433 176.600 -0.067 0.000 1.047 410 K CA 1.498 57.734 56.287 -0.085 0.000 0.935 410 K CB 0.042 32.565 32.500 0.038 0.000 0.728 410 K HN 0.136 nan 8.250 nan 0.000 0.452 411 K N 0.618 120.955 120.400 -0.105 0.000 2.361 411 K HA 0.083 4.403 4.320 -0.000 0.000 0.196 411 K C 1.670 178.240 176.600 -0.051 0.000 1.039 411 K CA 0.109 56.361 56.287 -0.057 0.000 1.001 411 K CB 0.071 32.532 32.500 -0.064 0.000 0.795 411 K HN 0.151 nan 8.250 nan 0.000 0.495 412 L N -0.419 120.727 121.223 -0.129 0.000 2.005 412 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 412 L C 1.467 178.413 176.870 0.127 0.000 1.072 412 L CA 1.427 56.231 54.840 -0.060 0.000 0.744 412 L CB -0.266 41.691 42.059 -0.171 0.000 0.895 412 L HN 0.156 nan 8.230 nan 0.000 0.433 413 Y N 0.551 120.909 120.300 0.097 0.000 2.165 413 Y HA -0.251 4.299 4.550 -0.000 0.000 0.286 413 Y C 2.820 178.781 175.900 0.103 0.000 1.155 413 Y CA 1.572 59.761 58.100 0.148 0.000 1.164 413 Y CB -1.751 36.843 38.460 0.223 0.000 0.978 413 Y HN 0.243 nan 8.280 nan 0.000 0.513 414 T N 0.155 114.833 114.554 0.207 0.000 2.720 414 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 414 T C 2.231 176.985 174.700 0.089 0.000 1.037 414 T CA 1.595 63.754 62.100 0.099 0.000 1.144 414 T CB -0.655 68.246 68.868 0.056 0.000 0.864 414 T HN 0.443 nan 8.240 nan 0.000 0.444 415 A N 0.390 123.275 122.820 0.108 0.000 1.933 415 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 415 A C 2.083 179.753 177.584 0.145 0.000 1.175 415 A CA 1.577 53.675 52.037 0.102 0.000 0.628 415 A CB -0.952 18.105 19.000 0.094 0.000 0.814 415 A HN 0.594 nan 8.150 nan 0.000 0.444 416 Y N 0.210 120.536 120.300 0.044 0.000 2.114 416 Y HA -0.249 4.301 4.550 -0.000 0.000 0.284 416 Y C 2.539 178.430 175.900 -0.015 0.000 1.143 416 Y CA 2.287 60.375 58.100 -0.021 0.000 1.135 416 Y CB -0.689 37.687 38.460 -0.140 0.000 0.980 416 Y HN 0.465 nan 8.280 nan 0.000 0.499 417 Q N 0.390 120.175 119.800 -0.025 0.000 2.173 417 Q HA -0.269 4.071 4.340 -0.000 0.000 0.208 417 Q C 2.127 178.098 176.000 -0.049 0.000 0.989 417 Q CA 2.188 57.948 55.803 -0.071 0.000 0.872 417 Q CB -0.128 28.508 28.738 -0.170 0.000 0.909 417 Q HN 0.503 nan 8.270 nan 0.000 0.420 418 K N -0.413 119.970 120.400 -0.029 0.000 2.148 418 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 418 K C 2.068 178.660 176.600 -0.014 0.000 1.050 418 K CA 1.204 57.487 56.287 -0.007 0.000 0.942 418 K CB -0.144 32.364 32.500 0.013 0.000 0.724 418 K HN 0.185 nan 8.250 nan 0.000 0.446 419 V N 1.675 121.564 119.914 -0.042 0.000 2.323 419 V HA -0.065 4.055 4.120 -0.000 0.000 0.244 419 V C 0.925 176.986 176.094 -0.055 0.000 1.041 419 V CA 0.835 63.125 62.300 -0.016 0.000 1.025 419 V CB -0.098 31.769 31.823 0.073 0.000 0.656 419 V HN 0.128 nan 8.190 nan 0.000 0.451 420 L N 1.695 122.794 121.223 -0.206 0.000 2.506 420 L HA 0.112 4.452 4.340 -0.000 0.000 0.281 420 L C 0.799 177.718 176.870 0.081 0.000 1.228 420 L CA 0.718 55.457 54.840 -0.170 0.000 0.850 420 L CB 0.553 42.321 42.059 -0.485 0.000 1.110 420 L HN 0.389 nan 8.230 nan 0.000 0.496 421 S N 1.927 117.781 115.700 0.256 0.000 2.592 421 S HA 0.045 4.515 4.470 -0.000 0.000 0.271 421 S C 1.056 175.763 174.600 0.179 0.000 1.326 421 S CA -0.489 57.812 58.200 0.168 0.000 1.024 421 S CB 1.069 64.322 63.200 0.089 0.000 0.921 421 S HN 0.723 nan 8.310 nan 0.000 0.527 422 K N 2.545 122.999 120.400 0.090 0.000 2.211 422 K HA -0.164 4.156 4.320 -0.000 0.000 0.204 422 K C 1.932 178.563 176.600 0.053 0.000 1.047 422 K CA 1.835 58.173 56.287 0.085 0.000 0.935 422 K CB -0.300 32.225 32.500 0.042 0.000 0.728 422 K HN 0.795 nan 8.250 nan 0.000 0.452 423 K N -0.516 119.855 120.400 -0.048 0.000 2.218 423 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 423 K C 1.401 177.891 176.600 -0.184 0.000 1.046 423 K CA 1.581 57.772 56.287 -0.160 0.000 0.933 423 K CB -0.391 31.932 32.500 -0.295 0.000 0.728 423 K HN 0.047 nan 8.250 nan 0.000 0.454 424 F N 2.021 121.963 119.950 -0.013 0.000 2.661 424 F HA -0.001 4.526 4.527 -0.000 0.000 0.298 424 F C 0.148 175.993 175.800 0.075 0.000 1.137 424 F CA 0.479 58.459 58.000 -0.033 0.000 1.454 424 F CB -0.592 38.299 39.000 -0.182 0.000 1.103 424 F HN 0.132 nan 8.300 nan 0.000 0.577 425 D N 1.247 121.794 120.400 0.245 0.000 2.916 425 D HA -0.293 4.347 4.640 -0.000 0.000 0.211 425 D C -0.524 175.963 176.300 0.312 0.000 1.260 425 D CA 0.799 54.927 54.000 0.214 0.000 0.711 425 D CB -0.984 39.887 40.800 0.117 0.000 0.915 425 D HN 0.382 nan 8.370 nan 0.000 0.391 426 F N 0.185 120.180 119.950 0.075 0.000 2.613 426 F HA 0.676 5.203 4.527 -0.000 0.000 0.310 426 F C -0.795 175.023 175.800 0.029 0.000 1.085 426 F CA -1.517 56.522 58.000 0.065 0.000 0.945 426 F CB 1.252 40.300 39.000 0.080 0.000 1.298 426 F HN 0.015 nan 8.300 nan 0.000 0.455 427 I N 1.669 121.933 120.570 -0.511 0.000 2.474 427 I HA 0.857 5.027 4.170 -0.000 0.000 0.294 427 I C -0.449 175.267 176.117 -0.667 0.000 1.005 427 I CA -1.118 59.832 61.300 -0.584 0.000 1.113 427 I CB 1.762 39.636 38.000 -0.211 0.000 1.289 427 I HN 0.901 nan 8.210 nan 0.000 0.436 428 A N 6.918 129.377 122.820 -0.602 0.000 2.401 428 A HA 0.604 4.924 4.320 -0.000 0.000 0.259 428 A C -2.242 175.342 177.584 -0.000 0.000 1.103 428 A CA -1.334 50.566 52.037 -0.230 0.000 0.789 428 A CB -0.384 18.577 19.000 -0.065 0.000 1.035 428 A HN 0.695 nan 8.150 nan 0.000 0.491 429 P HA 0.105 nan 4.420 nan 0.000 0.271 429 P C -1.043 176.401 177.300 0.241 0.000 1.216 429 P CA 0.033 63.184 63.100 0.085 0.000 0.776 429 P CB 0.741 32.433 31.700 -0.014 0.000 0.881 430 Q N 2.514 122.415 119.800 0.170 0.000 2.706 430 Q HA 0.334 4.674 4.340 -0.000 0.000 0.250 430 Q C -2.119 173.971 176.000 0.151 0.000 1.120 430 Q CA -1.593 54.316 55.803 0.176 0.000 0.972 430 Q CB 0.284 29.082 28.738 0.100 0.000 1.173 430 Q HN 0.415 nan 8.270 nan 0.000 0.522 431 P HA -0.002 nan 4.420 nan 0.000 0.269 431 P C 0.480 177.857 177.300 0.128 0.000 1.205 431 P CA 0.196 63.390 63.100 0.156 0.000 0.780 431 P CB 0.757 32.582 31.700 0.209 0.000 0.858 432 N N 0.554 119.305 118.700 0.086 0.000 2.194 432 N HA 0.007 4.747 4.740 -0.000 0.000 0.231 432 N C -0.027 175.499 175.510 0.026 0.000 1.247 432 N CA 0.086 53.179 53.050 0.072 0.000 0.884 432 N CB 0.247 38.757 38.487 0.039 0.000 1.146 432 N HN 0.322 nan 8.380 nan 0.000 0.516 433 D N -0.234 120.129 120.400 -0.061 0.000 2.311 433 D HA -0.136 4.504 4.640 -0.000 0.000 0.212 433 D C 0.430 176.463 176.300 -0.445 0.000 0.972 433 D CA 1.245 55.048 54.000 -0.328 0.000 0.887 433 D CB 0.031 40.473 40.800 -0.596 0.000 0.915 433 D HN 0.474 nan 8.370 nan 0.000 0.497 434 Y N 0.151 120.525 120.300 0.123 0.000 2.612 434 Y HA 0.188 4.738 4.550 -0.000 0.000 0.250 434 Y C 1.352 177.430 175.900 0.296 0.000 1.175 434 Y CA -0.600 57.618 58.100 0.197 0.000 1.205 434 Y CB 0.405 39.003 38.460 0.230 0.000 1.201 434 Y HN -0.180 nan 8.280 nan 0.000 0.532 435 D N 0.731 121.309 120.400 0.297 0.000 2.221 435 D HA -0.144 4.496 4.640 -0.000 0.000 0.204 435 D C 0.532 176.963 176.300 0.219 0.000 0.982 435 D CA 1.062 55.191 54.000 0.215 0.000 0.857 435 D CB 0.026 40.875 40.800 0.082 0.000 0.934 435 D HN 0.405 nan 8.370 nan 0.000 0.475 436 N N 0.571 119.384 118.700 0.188 0.000 2.327 436 N HA -0.018 4.722 4.740 -0.000 0.000 0.231 436 N C -0.179 175.416 175.510 0.142 0.000 1.130 436 N CA 0.048 53.178 53.050 0.134 0.000 0.845 436 N CB 0.753 39.288 38.487 0.079 0.000 1.073 436 N HN -0.112 nan 8.380 nan 0.000 0.496 437 S N 1.085 116.906 115.700 0.202 0.000 2.499 437 S HA 0.195 4.665 4.470 -0.000 0.000 0.275 437 S C 1.673 176.111 174.600 -0.269 0.000 1.257 437 S CA -0.701 57.484 58.200 -0.025 0.000 1.050 437 S CB 0.344 63.519 63.200 -0.042 0.000 0.937 437 S HN 0.340 nan 8.310 nan 0.000 0.490 438 I N 2.093 122.234 120.570 -0.715 0.000 3.083 438 I HA 0.026 4.196 4.170 -0.000 0.000 0.273 438 I C 0.980 176.652 176.117 -0.743 0.000 1.297 438 I CA 0.702 61.541 61.300 -0.768 0.000 1.452 438 I CB -0.291 37.022 38.000 -1.145 0.000 1.078 438 I HN 0.648 nan 8.210 nan 0.000 0.484 439 W N 0.388 121.322 121.300 -0.610 0.000 3.047 439 W HA 0.072 4.732 4.660 -0.000 0.000 0.250 439 W C 2.137 178.309 176.519 -0.577 0.000 1.314 439 W CA -0.339 56.529 57.345 -0.795 0.000 1.540 439 W CB -0.215 28.358 29.460 -1.479 0.000 1.127 439 W HN 0.210 nan 8.180 nan 0.000 0.679 440 H N -1.696 117.367 119.070 -0.013 0.000 2.547 440 H HA -0.045 4.511 4.556 -0.000 0.000 0.272 440 H C 1.511 176.939 175.328 0.166 0.000 0.989 440 H CA 1.315 57.476 56.048 0.188 0.000 1.214 440 H CB 0.112 29.984 29.762 0.183 0.000 1.389 440 H HN 0.306 nan 8.280 nan 0.000 0.577 441 H N -0.713 118.411 119.070 0.090 0.000 3.794 441 H HA 0.085 4.641 4.556 -0.000 0.000 0.258 441 H C 0.757 176.094 175.328 0.016 0.000 1.120 441 H CA 0.821 56.900 56.048 0.051 0.000 1.166 441 H CB 0.961 30.732 29.762 0.015 0.000 1.517 441 H HN 0.206 nan 8.280 nan 0.000 0.615 442 S N 0.682 116.451 115.700 0.115 0.000 2.602 442 S HA 0.232 4.702 4.470 -0.000 0.000 0.240 442 S C 0.043 174.758 174.600 0.190 0.000 0.992 442 S CA -0.537 57.715 58.200 0.087 0.000 0.971 442 S CB 0.041 63.196 63.200 -0.074 0.000 0.855 442 S HN 0.139 nan 8.310 nan 0.000 0.481 443 L N 2.846 124.191 121.223 0.202 0.000 2.280 443 L HA 0.636 4.976 4.340 -0.000 0.000 0.287 443 L C -2.867 174.074 176.870 0.118 0.000 1.023 443 L CA -1.898 53.030 54.840 0.146 0.000 0.819 443 L CB 0.717 42.802 42.059 0.043 0.000 1.212 443 L HN -0.088 nan 8.230 nan 0.000 0.420 444 P HA 0.141 nan 4.420 nan 0.000 0.264 444 P C 0.391 177.840 177.300 0.250 0.000 1.193 444 P CA 0.160 63.398 63.100 0.229 0.000 0.763 444 P CB 1.055 32.956 31.700 0.335 0.000 0.810 445 A N 4.771 127.679 122.820 0.145 0.000 1.903 445 A HA -0.301 4.019 4.320 -0.000 0.000 0.219 445 A C 1.985 179.635 177.584 0.111 0.000 1.191 445 A CA 2.229 54.335 52.037 0.115 0.000 0.638 445 A CB -1.374 17.669 19.000 0.072 0.000 0.823 445 A HN 0.761 nan 8.150 nan 0.000 0.451 446 N N -0.509 118.232 118.700 0.068 0.000 2.182 446 N HA -0.248 4.492 4.740 -0.000 0.000 0.192 446 N C 1.452 176.924 175.510 -0.063 0.000 1.007 446 N CA 2.066 55.102 53.050 -0.023 0.000 0.873 446 N CB -0.942 37.462 38.487 -0.138 0.000 0.998 446 N HN 0.486 nan 8.380 nan 0.000 0.436 447 F N 0.874 120.822 119.950 -0.003 0.000 2.269 447 F HA 0.085 4.612 4.527 -0.000 0.000 0.301 447 F C 2.084 177.869 175.800 -0.025 0.000 1.082 447 F CA 0.725 58.707 58.000 -0.031 0.000 1.360 447 F CB -0.092 38.854 39.000 -0.089 0.000 1.041 447 F HN -0.031 nan 8.300 nan 0.000 0.512 448 L N -0.351 120.958 121.223 0.145 0.000 2.629 448 L HA 0.078 4.418 4.340 -0.000 0.000 0.230 448 L C 0.156 177.014 176.870 -0.021 0.000 1.151 448 L CA 0.376 55.246 54.840 0.051 0.000 0.924 448 L CB -0.286 41.796 42.059 0.038 0.000 1.137 448 L HN -0.074 nan 8.230 nan 0.000 0.457 449 K N 1.112 121.514 120.400 0.003 0.000 2.901 449 K HA 0.236 4.556 4.320 -0.000 0.000 0.199 449 K C -0.498 176.146 176.600 0.074 0.000 1.140 449 K CA -0.205 56.046 56.287 -0.060 0.000 1.030 449 K CB 0.345 32.922 32.500 0.129 0.000 1.437 449 K HN 0.040 nan 8.250 nan 0.000 0.552 450 N N 1.972 120.673 118.700 0.002 0.000 2.678 450 N HA 0.127 4.867 4.740 -0.000 0.000 0.231 450 N C 0.230 175.821 175.510 0.134 0.000 1.038 450 N CA -0.072 53.063 53.050 0.142 0.000 0.932 450 N CB 0.350 38.903 38.487 0.110 0.000 1.176 450 N HN 0.289 nan 8.380 nan 0.000 0.511 451 F N 0.550 120.513 119.950 0.020 0.000 2.206 451 F HA 0.006 4.533 4.527 0.000 0.000 0.298 451 F C 1.920 177.741 175.800 0.035 0.000 1.090 451 F CA 0.362 58.377 58.000 0.025 0.000 1.323 451 F CB 0.128 39.135 39.000 0.012 0.000 1.028 451 F HN 0.272 nan 8.300 nan 0.000 0.492 452 N N 0.529 119.379 118.700 0.249 0.000 2.463 452 N HA -0.027 4.713 4.740 -0.000 0.000 0.181 452 N C 0.780 176.383 175.510 0.155 0.000 1.078 452 N CA 0.166 53.310 53.050 0.156 0.000 0.902 452 N CB -0.069 38.479 38.487 0.101 0.000 0.970 452 N HN 0.273 nan 8.380 nan 0.000 0.451 453 M N 3.145 122.851 119.600 0.177 0.000 2.286 453 M HA 0.004 4.484 4.480 -0.000 0.000 0.365 453 M C -1.966 174.411 176.300 0.128 0.000 1.443 453 M CA -0.610 54.806 55.300 0.193 0.000 0.951 453 M CB 0.555 33.274 32.600 0.199 0.000 1.961 453 M HN -0.041 nan 8.290 nan 0.000 0.468 454 P HA 0.000 nan 4.420 nan 0.000 0.216 454 P CA 0.000 63.139 63.100 0.066 0.000 0.800 454 P CB 0.000 31.667 31.700 -0.055 0.000 0.726