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 2cvo_1_D DATA FIRST_RESID 71 DATA SEQUENCE EEVRIAVLGA SGYTGAEIVR LLANHPQFRI KVMTADRKAG EQFGSVFPHL DATA SEQUENCE ITQDLPNLVA VKDADFSNVD AVFCXLPHGT TQEIIKGLPQ ELKIVDLSAD DATA SEQUENCE FRLRDINEYA EWYGHSHRAP ELQQEAVYGL TEVLRNEIRN ARLVANPGCY DATA SEQUENCE PTSIQLPLVP LIKAKLIKVS NIIIDAKSGV SGAGRGAKEA NLYTEIAEGI DATA SEQUENCE HAYGIKGHRH VPEIEQGLSE AAESKVTISF TPNLICMKRG MQSTMFVEMA DATA SEQUENCE PGVTANDLYQ HLKSTYEGEE FVKLLNGSSV PHTRHVVGSN YCFMNVFEDR DATA SEQUENCE IPGRAIIISV IDNLVKGASG QAVQNLNLMM GLPENTGLQY QPLFP 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 71 E HA 0.000 nan 4.350 nan 0.000 0.291 71 E C 0.000 176.632 176.600 0.053 0.000 1.382 71 E CA 0.000 56.419 56.400 0.031 0.000 0.976 71 E CB 0.000 29.718 29.700 0.031 0.000 0.812 72 E N 2.659 122.891 120.200 0.054 0.000 2.384 72 E HA 0.262 4.612 4.350 -0.000 0.000 0.266 72 E C -1.114 175.543 176.600 0.094 0.000 1.012 72 E CA -0.312 56.134 56.400 0.077 0.000 0.901 72 E CB 1.030 30.765 29.700 0.058 0.000 0.967 72 E HN 0.209 nan 8.360 nan 0.000 0.435 73 V N 6.140 126.144 119.914 0.150 0.000 2.357 73 V HA 0.278 4.398 4.120 -0.000 0.000 0.284 73 V C -0.078 176.062 176.094 0.077 0.000 1.018 73 V CA -0.670 61.713 62.300 0.139 0.000 0.841 73 V CB 1.265 33.256 31.823 0.279 0.000 0.991 73 V HN 0.699 nan 8.190 nan 0.000 0.437 74 R N 5.292 125.804 120.500 0.020 0.000 2.351 74 R HA 0.407 4.746 4.340 -0.000 0.000 0.318 74 R C -0.674 175.597 176.300 -0.048 0.000 1.055 74 R CA -0.209 55.889 56.100 -0.003 0.000 0.968 74 R CB 0.384 30.682 30.300 -0.004 0.000 0.974 74 R HN 0.468 nan 8.270 nan 0.000 0.439 75 I N 2.079 122.621 120.570 -0.046 0.000 2.460 75 I HA 0.412 4.581 4.170 -0.000 0.000 0.298 75 I C 0.360 176.466 176.117 -0.018 0.000 0.989 75 I CA -0.819 60.435 61.300 -0.078 0.000 1.173 75 I CB 1.572 39.541 38.000 -0.051 0.000 1.338 75 I HN 0.619 nan 8.210 nan 0.000 0.456 76 A N 6.029 128.848 122.820 -0.002 0.000 2.342 76 A HA 0.764 5.084 4.320 -0.000 0.000 0.323 76 A C -0.876 176.774 177.584 0.110 0.000 1.125 76 A CA -0.496 51.581 52.037 0.068 0.000 0.785 76 A CB 1.464 20.574 19.000 0.183 0.000 1.221 76 A HN 0.411 nan 8.150 nan 0.000 0.463 77 V N 3.950 123.929 119.914 0.109 0.000 2.349 77 V HA 0.290 4.410 4.120 -0.000 0.000 0.284 77 V C -0.415 175.759 176.094 0.134 0.000 1.014 77 V CA -0.211 62.171 62.300 0.137 0.000 0.826 77 V CB 0.935 32.801 31.823 0.073 0.000 1.009 77 V HN 0.746 nan 8.190 nan 0.000 0.431 78 L N 4.268 125.588 121.223 0.161 0.000 2.281 78 L HA 0.666 5.005 4.340 -0.000 0.000 0.285 78 L C 1.107 178.062 176.870 0.141 0.000 1.074 78 L CA -0.136 54.800 54.840 0.160 0.000 0.817 78 L CB 0.843 43.003 42.059 0.169 0.000 1.168 78 L HN 0.911 nan 8.230 nan 0.000 0.434 79 G N 2.736 111.618 108.800 0.137 0.000 2.470 79 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.286 79 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.286 79 G C 0.459 175.457 174.900 0.163 0.000 1.115 79 G CA 0.028 45.210 45.100 0.137 0.000 1.122 79 G HN 0.922 nan 8.290 nan 0.000 0.522 80 A N 0.130 123.071 122.820 0.201 0.000 2.308 80 A HA 0.562 4.882 4.320 -0.000 0.000 0.217 80 A C 2.214 180.088 177.584 0.483 0.000 1.216 80 A CA 1.450 53.658 52.037 0.284 0.000 0.864 80 A CB -0.098 19.026 19.000 0.207 0.000 0.902 80 A HN 1.833 nan 8.150 nan 0.000 0.499 81 S N -0.757 115.145 115.700 0.337 0.000 2.607 81 S HA 0.307 4.777 4.470 -0.000 0.000 0.224 81 S C 1.015 175.766 174.600 0.252 0.000 0.969 81 S CA 0.320 58.681 58.200 0.268 0.000 0.927 81 S CB -0.285 62.963 63.200 0.080 0.000 0.772 81 S HN 0.553 nan 8.310 nan 0.000 0.533 82 G N -0.281 108.676 108.800 0.262 0.000 2.557 82 G HA2 0.488 4.448 3.960 -0.000 0.000 0.302 82 G HA3 0.488 4.448 3.960 -0.000 0.000 0.302 82 G C -0.007 175.049 174.900 0.259 0.000 1.311 82 G CA -0.756 44.439 45.100 0.158 0.000 1.030 82 G HN 0.161 nan 8.290 nan 0.000 0.509 83 Y N -0.271 120.161 120.300 0.220 0.000 2.242 83 Y HA -0.070 4.480 4.550 -0.000 0.000 0.291 83 Y C 3.326 179.229 175.900 0.005 0.000 1.137 83 Y CA 1.548 59.694 58.100 0.076 0.000 1.181 83 Y CB -0.928 37.572 38.460 0.067 0.000 0.989 83 Y HN 0.382 nan 8.280 nan 0.000 0.527 84 T N -0.572 114.100 114.554 0.196 0.000 2.684 84 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 84 T C 2.304 177.036 174.700 0.055 0.000 1.036 84 T CA 1.691 63.851 62.100 0.099 0.000 1.148 84 T CB -0.956 67.972 68.868 0.099 0.000 0.863 84 T HN 0.563 nan 8.240 nan 0.000 0.436 85 G N 0.933 109.802 108.800 0.116 0.000 2.418 85 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.217 85 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.217 85 G C 1.840 176.796 174.900 0.094 0.000 1.158 85 G CA 0.950 46.125 45.100 0.125 0.000 0.771 85 G HN 0.591 nan 8.290 nan 0.000 0.545 86 A N 0.646 123.490 122.820 0.041 0.000 1.902 86 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 86 A C 2.249 179.808 177.584 -0.041 0.000 1.181 86 A CA 1.969 53.930 52.037 -0.127 0.000 0.623 86 A CB -0.331 18.250 19.000 -0.698 0.000 0.818 86 A HN 0.276 nan 8.150 nan 0.000 0.443 87 E N -0.026 120.149 120.200 -0.041 0.000 2.110 87 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 87 E C 1.975 178.524 176.600 -0.085 0.000 0.988 87 E CA 1.034 57.407 56.400 -0.045 0.000 0.804 87 E CB -0.396 29.273 29.700 -0.053 0.000 0.745 87 E HN 0.744 nan 8.360 nan 0.000 0.458 88 I N 0.342 120.829 120.570 -0.137 0.000 2.226 88 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 88 I C 2.410 178.431 176.117 -0.161 0.000 1.100 88 I CA 0.697 61.852 61.300 -0.242 0.000 1.374 88 I CB -0.272 37.523 38.000 -0.341 0.000 1.057 88 I HN -0.061 nan 8.210 nan 0.000 0.413 89 V N 0.882 120.720 119.914 -0.127 0.000 2.295 89 V HA -0.294 3.825 4.120 -0.000 0.000 0.246 89 V C 2.652 178.728 176.094 -0.031 0.000 1.049 89 V CA 2.007 64.238 62.300 -0.114 0.000 1.024 89 V CB -0.766 30.954 31.823 -0.172 0.000 0.648 89 V HN 0.421 nan 8.190 nan 0.000 0.447 90 R N -0.259 120.245 120.500 0.007 0.000 2.081 90 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 90 R C 2.278 178.633 176.300 0.092 0.000 1.131 90 R CA 1.633 57.774 56.100 0.068 0.000 0.960 90 R CB -0.249 30.112 30.300 0.101 0.000 0.856 90 R HN 0.450 nan 8.270 nan 0.000 0.436 91 L N 0.337 121.583 121.223 0.038 0.000 2.056 91 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 91 L C 2.085 178.980 176.870 0.042 0.000 1.078 91 L CA 0.601 55.456 54.840 0.025 0.000 0.749 91 L CB -0.282 41.749 42.059 -0.046 0.000 0.901 91 L HN 0.202 nan 8.230 nan 0.000 0.433 92 L N -0.133 121.111 121.223 0.036 0.000 2.465 92 L HA -0.036 4.304 4.340 -0.000 0.000 0.224 92 L C 2.586 179.520 176.870 0.107 0.000 1.145 92 L CA 1.276 56.175 54.840 0.099 0.000 0.834 92 L CB -1.088 41.007 42.059 0.061 0.000 0.944 92 L HN 0.122 nan 8.230 nan 0.000 0.451 93 A N 0.510 123.378 122.820 0.079 0.000 1.969 93 A HA -0.153 4.166 4.320 -0.000 0.000 0.218 93 A C 1.724 179.364 177.584 0.093 0.000 1.169 93 A CA 1.621 53.707 52.037 0.082 0.000 0.635 93 A CB -0.586 18.466 19.000 0.086 0.000 0.810 93 A HN 0.625 nan 8.150 nan 0.000 0.445 94 N N -0.912 117.840 118.700 0.086 0.000 2.321 94 N HA -0.021 4.719 4.740 -0.000 0.000 0.242 94 N C -0.376 175.108 175.510 -0.043 0.000 1.141 94 N CA -0.268 52.799 53.050 0.028 0.000 0.864 94 N CB -0.245 38.239 38.487 -0.004 0.000 1.100 94 N HN 0.471 nan 8.380 nan 0.000 0.510 95 H N 2.393 121.423 119.070 -0.066 0.000 2.541 95 H HA 0.264 4.820 4.556 -0.000 0.000 0.316 95 H C -1.569 173.698 175.328 -0.102 0.000 1.043 95 H CA -1.376 54.602 56.048 -0.116 0.000 1.232 95 H CB 2.213 31.925 29.762 -0.084 0.000 1.406 95 H HN 0.022 nan 8.280 nan 0.000 0.469 96 P HA -0.131 nan 4.420 nan 0.000 0.219 96 P C 0.512 177.829 177.300 0.029 0.000 1.146 96 P CA 1.107 64.164 63.100 -0.072 0.000 0.808 96 P CB 0.818 32.425 31.700 -0.155 0.000 0.779 97 Q N -1.758 118.119 119.800 0.129 0.000 2.462 97 Q HA 0.179 4.519 4.340 -0.000 0.000 0.224 97 Q C 0.392 176.524 176.000 0.220 0.000 0.911 97 Q CA 0.261 56.133 55.803 0.116 0.000 0.925 97 Q CB -0.210 28.541 28.738 0.022 0.000 1.063 97 Q HN 0.120 nan 8.270 nan 0.000 0.572 98 F N 1.619 121.620 119.950 0.085 0.000 2.506 98 F HA 0.329 4.856 4.527 -0.001 0.000 0.371 98 F C 0.406 176.188 175.800 -0.030 0.000 1.078 98 F CA -0.342 57.576 58.000 -0.136 0.000 1.195 98 F CB 0.180 38.898 39.000 -0.469 0.000 1.099 98 F HN -0.113 nan 8.300 nan 0.000 0.548 99 R N 4.140 124.746 120.500 0.176 0.000 2.514 99 R HA 0.519 4.859 4.340 -0.000 0.000 0.296 99 R C -1.075 175.253 176.300 0.046 0.000 1.012 99 R CA -0.622 55.534 56.100 0.094 0.000 0.897 99 R CB 1.053 31.398 30.300 0.074 0.000 1.184 99 R HN 0.632 nan 8.270 nan 0.000 0.440 100 I N 5.455 126.038 120.570 0.021 0.000 2.587 100 I HA -0.005 4.164 4.170 -0.000 0.000 0.284 100 I C 0.808 176.913 176.117 -0.021 0.000 1.134 100 I CA 0.211 61.504 61.300 -0.012 0.000 1.410 100 I CB 0.778 38.744 38.000 -0.057 0.000 1.392 100 I HN 0.579 nan 8.210 nan 0.000 0.545 101 K N 4.963 125.349 120.400 -0.023 0.000 2.399 101 K HA 0.334 4.654 4.320 -0.000 0.000 0.196 101 K C -0.320 176.253 176.600 -0.045 0.000 1.103 101 K CA 0.423 56.692 56.287 -0.029 0.000 0.986 101 K CB 1.047 33.533 32.500 -0.023 0.000 0.952 101 K HN 0.375 nan 8.250 nan 0.000 0.541 102 V N 2.020 121.906 119.914 -0.048 0.000 2.808 102 V HA 0.476 4.596 4.120 -0.000 0.000 0.308 102 V C -0.894 175.175 176.094 -0.040 0.000 1.099 102 V CA -0.638 61.624 62.300 -0.064 0.000 0.920 102 V CB 2.369 34.121 31.823 -0.118 0.000 1.014 102 V HN 0.025 nan 8.190 nan 0.000 0.425 103 M N 3.871 123.450 119.600 -0.034 0.000 2.326 103 M HA 0.546 5.026 4.480 -0.000 0.000 0.292 103 M C -0.519 175.802 176.300 0.035 0.000 1.081 103 M CA -0.390 54.907 55.300 -0.005 0.000 0.919 103 M CB 2.666 35.232 32.600 -0.056 0.000 1.634 103 M HN 0.807 nan 8.290 nan 0.000 0.451 104 T N 0.015 114.612 114.554 0.071 0.000 2.932 104 T HA 0.967 5.316 4.350 -0.000 0.000 0.289 104 T C -0.688 174.077 174.700 0.109 0.000 1.039 104 T CA -0.798 61.349 62.100 0.078 0.000 1.024 104 T CB 2.276 71.193 68.868 0.082 0.000 1.090 104 T HN 0.929 nan 8.240 nan 0.000 0.496 105 A N 1.702 124.577 122.820 0.091 0.000 2.528 105 A HA 0.511 4.831 4.320 -0.000 0.000 0.306 105 A C -0.096 177.523 177.584 0.059 0.000 1.042 105 A CA -0.700 51.390 52.037 0.088 0.000 0.950 105 A CB 0.783 19.849 19.000 0.109 0.000 1.374 105 A HN 0.694 nan 8.150 nan 0.000 0.387 106 D N 0.997 121.427 120.400 0.050 0.000 2.183 106 D HA -0.022 4.618 4.640 -0.000 0.000 0.205 106 D C 1.910 178.223 176.300 0.021 0.000 0.962 106 D CA 1.243 55.264 54.000 0.035 0.000 0.849 106 D CB 0.124 40.946 40.800 0.036 0.000 0.978 106 D HN 0.630 nan 8.370 nan 0.000 0.488 107 R N 0.497 121.007 120.500 0.016 0.000 2.073 107 R HA 0.083 4.423 4.340 -0.000 0.000 0.229 107 R C 1.060 177.356 176.300 -0.007 0.000 1.120 107 R CA 0.904 57.005 56.100 0.001 0.000 0.967 107 R CB 0.125 30.420 30.300 -0.008 0.000 0.862 107 R HN 0.033 nan 8.270 nan 0.000 0.436 108 K N 0.667 121.064 120.400 -0.004 0.000 2.811 108 K HA 0.298 4.618 4.320 -0.000 0.000 0.217 108 K C -0.708 175.899 176.600 0.012 0.000 1.115 108 K CA -0.388 55.892 56.287 -0.013 0.000 1.179 108 K CB 1.424 33.900 32.500 -0.041 0.000 0.994 108 K HN 0.098 nan 8.250 nan 0.000 0.464 109 A N 0.198 123.028 122.820 0.017 0.000 2.425 109 A HA 0.482 4.802 4.320 -0.000 0.000 0.249 109 A C 1.335 178.929 177.584 0.018 0.000 1.084 109 A CA 0.779 52.831 52.037 0.024 0.000 0.781 109 A CB -0.044 18.968 19.000 0.020 0.000 1.019 109 A HN 0.623 nan 8.150 nan 0.000 0.490 110 G N 1.269 110.083 108.800 0.023 0.000 2.299 110 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.237 110 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.237 110 G C 0.212 175.125 174.900 0.022 0.000 1.027 110 G CA 0.470 45.581 45.100 0.018 0.000 0.619 110 G HN 0.855 nan 8.290 nan 0.000 0.513 111 E N 0.920 121.134 120.200 0.022 0.000 2.392 111 E HA 0.407 4.757 4.350 -0.000 0.000 0.259 111 E C 0.354 176.984 176.600 0.049 0.000 1.108 111 E CA -0.208 56.203 56.400 0.018 0.000 0.916 111 E CB 0.420 30.114 29.700 -0.010 0.000 0.989 111 E HN 0.479 nan 8.360 nan 0.000 0.432 112 Q N 1.240 121.066 119.800 0.043 0.000 2.288 112 Q HA 0.069 4.409 4.340 -0.000 0.000 0.254 112 Q C 0.279 176.346 176.000 0.111 0.000 0.932 112 Q CA -0.207 55.645 55.803 0.082 0.000 0.902 112 Q CB 0.703 29.475 28.738 0.057 0.000 1.203 112 Q HN 0.591 nan 8.270 nan 0.000 0.415 113 F N 1.941 121.911 119.950 0.033 0.000 2.161 113 F HA -0.136 4.391 4.527 -0.000 0.000 0.300 113 F C 1.903 177.749 175.800 0.077 0.000 1.089 113 F CA 1.775 59.817 58.000 0.070 0.000 1.282 113 F CB 0.054 39.105 39.000 0.085 0.000 1.010 113 F HN 0.803 nan 8.300 nan 0.000 0.485 114 G N -1.777 107.119 108.800 0.159 0.000 2.498 114 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.219 114 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.219 114 G C 1.698 176.596 174.900 -0.004 0.000 1.119 114 G CA 0.920 46.066 45.100 0.076 0.000 0.766 114 G HN 0.425 nan 8.290 nan 0.000 0.552 115 S N -0.785 114.891 115.700 -0.040 0.000 2.458 115 S HA 0.030 4.500 4.470 -0.000 0.000 0.223 115 S C 2.361 176.859 174.600 -0.169 0.000 1.019 115 S CA 0.923 59.079 58.200 -0.074 0.000 0.937 115 S CB 0.031 63.199 63.200 -0.054 0.000 0.788 115 S HN 0.097 nan 8.310 nan 0.000 0.511 116 V N 0.344 120.082 119.914 -0.293 0.000 2.535 116 V HA 0.222 4.341 4.120 -0.000 0.000 0.246 116 V C 0.146 175.790 176.094 -0.750 0.000 1.045 116 V CA 0.940 62.908 62.300 -0.553 0.000 1.058 116 V CB -0.490 30.899 31.823 -0.724 0.000 0.689 116 V HN 0.464 nan 8.190 nan 0.000 0.461 117 F N -0.139 119.634 119.950 -0.296 0.000 2.564 117 F HA 0.437 4.963 4.527 -0.000 0.000 0.368 117 F C -1.923 173.847 175.800 -0.050 0.000 1.127 117 F CA -2.476 55.457 58.000 -0.112 0.000 1.170 117 F CB 1.154 40.051 39.000 -0.172 0.000 1.397 117 F HN 0.007 nan 8.300 nan 0.000 0.493 118 P HA -0.219 nan 4.420 nan 0.000 0.222 118 P C 1.597 178.986 177.300 0.147 0.000 1.142 118 P CA 1.441 64.607 63.100 0.110 0.000 0.788 118 P CB -0.191 31.560 31.700 0.085 0.000 0.767 119 H N -1.266 117.882 119.070 0.130 0.000 2.547 119 H HA 0.088 4.644 4.556 -0.000 0.000 0.272 119 H C 1.001 176.392 175.328 0.104 0.000 0.989 119 H CA 0.674 56.782 56.048 0.099 0.000 1.214 119 H CB -0.709 29.106 29.762 0.089 0.000 1.389 119 H HN 0.213 nan 8.280 nan 0.000 0.577 120 L N 1.965 123.011 121.223 -0.294 0.000 2.965 120 L HA 0.193 4.533 4.340 -0.000 0.000 0.254 120 L C 2.055 178.926 176.870 0.001 0.000 1.220 120 L CA -0.183 54.550 54.840 -0.177 0.000 1.023 120 L CB 0.084 42.032 42.059 -0.184 0.000 1.355 120 L HN 0.154 nan 8.230 nan 0.000 0.545 121 I N -2.498 118.085 120.570 0.021 0.000 2.530 121 I HA -0.202 3.967 4.170 -0.000 0.000 0.257 121 I C 2.215 178.356 176.117 0.039 0.000 1.179 121 I CA 1.800 63.124 61.300 0.042 0.000 1.440 121 I CB -0.707 37.316 38.000 0.038 0.000 1.087 121 I HN 0.313 nan 8.210 nan 0.000 0.440 122 T N -2.197 112.377 114.554 0.032 0.000 3.113 122 T HA 0.095 4.445 4.350 -0.000 0.000 0.256 122 T C 0.943 175.663 174.700 0.032 0.000 1.131 122 T CA -0.081 62.037 62.100 0.031 0.000 1.074 122 T CB -0.172 68.714 68.868 0.029 0.000 0.944 122 T HN 0.315 nan 8.240 nan 0.000 0.516 123 Q N 2.412 122.234 119.800 0.036 0.000 2.288 123 Q HA 0.327 4.667 4.340 -0.000 0.000 0.254 123 Q C -0.911 175.110 176.000 0.034 0.000 0.932 123 Q CA -0.250 55.573 55.803 0.033 0.000 0.902 123 Q CB 1.302 30.057 28.738 0.028 0.000 1.203 123 Q HN 0.387 nan 8.270 nan 0.000 0.415 124 D N 2.943 123.357 120.400 0.024 0.000 2.393 124 D HA 0.369 5.009 4.640 -0.000 0.000 0.232 124 D C -1.047 175.259 176.300 0.009 0.000 1.192 124 D CA -0.023 53.989 54.000 0.021 0.000 0.882 124 D CB -0.029 40.782 40.800 0.018 0.000 1.038 124 D HN 0.311 nan 8.370 nan 0.000 0.499 125 L N 4.215 125.446 121.223 0.013 0.000 2.350 125 L HA 0.624 4.964 4.340 -0.000 0.000 0.260 125 L C -1.936 174.937 176.870 0.006 0.000 1.015 125 L CA -1.927 52.906 54.840 -0.012 0.000 0.821 125 L CB 2.143 44.174 42.059 -0.048 0.000 1.370 125 L HN 0.315 nan 8.230 nan 0.000 0.416 126 P HA 0.189 nan 4.420 nan 0.000 0.276 126 P C -1.308 176.010 177.300 0.029 0.000 1.252 126 P CA -0.537 62.564 63.100 0.002 0.000 0.802 126 P CB 0.670 32.360 31.700 -0.018 0.000 1.035 127 N N 0.114 118.835 118.700 0.035 0.000 2.525 127 N HA 0.172 4.912 4.740 -0.000 0.000 0.271 127 N C 0.115 175.660 175.510 0.058 0.000 1.194 127 N CA -0.653 52.432 53.050 0.059 0.000 0.964 127 N CB 0.417 38.928 38.487 0.040 0.000 1.126 127 N HN 0.322 nan 8.380 nan 0.000 0.452 128 L N 1.708 122.988 121.223 0.096 0.000 2.483 128 L HA 0.122 4.461 4.340 -0.000 0.000 0.276 128 L C 0.333 177.231 176.870 0.047 0.000 1.213 128 L CA -0.096 54.799 54.840 0.092 0.000 0.843 128 L CB 0.161 42.300 42.059 0.133 0.000 1.107 128 L HN 0.338 nan 8.230 nan 0.000 0.487 129 V N -0.022 119.911 119.914 0.031 0.000 3.130 129 V HA 0.854 4.974 4.120 -0.000 0.000 0.310 129 V C -0.005 176.098 176.094 0.016 0.000 1.158 129 V CA -1.074 61.232 62.300 0.010 0.000 1.029 129 V CB 1.600 33.411 31.823 -0.020 0.000 1.057 129 V HN 0.839 nan 8.190 nan 0.000 0.436 130 A N 1.357 124.184 122.820 0.012 0.000 2.445 130 A HA 0.486 4.806 4.320 -0.000 0.000 0.242 130 A C 1.281 178.879 177.584 0.023 0.000 1.075 130 A CA 0.525 52.575 52.037 0.022 0.000 0.777 130 A CB 0.915 19.926 19.000 0.018 0.000 1.013 130 A HN 1.948 nan 8.150 nan 0.000 0.493 131 V N 1.633 121.578 119.914 0.050 0.000 2.490 131 V HA -0.176 3.944 4.120 -0.000 0.000 0.250 131 V C 2.107 178.248 176.094 0.078 0.000 1.061 131 V CA 2.617 64.966 62.300 0.082 0.000 1.064 131 V CB -0.644 31.246 31.823 0.113 0.000 0.670 131 V HN 0.933 nan 8.190 nan 0.000 0.461 132 K N 0.429 120.862 120.400 0.055 0.000 2.365 132 K HA -0.022 4.298 4.320 -0.000 0.000 0.199 132 K C 1.267 177.879 176.600 0.020 0.000 1.045 132 K CA 1.143 57.460 56.287 0.049 0.000 0.962 132 K CB -0.191 32.332 32.500 0.038 0.000 0.759 132 K HN 0.553 nan 8.250 nan 0.000 0.469 133 D N -0.194 120.202 120.400 -0.007 0.000 2.402 133 D HA 0.122 4.761 4.640 -0.000 0.000 0.216 133 D C -0.342 175.897 176.300 -0.101 0.000 1.128 133 D CA 0.032 54.010 54.000 -0.038 0.000 0.833 133 D CB 0.382 41.166 40.800 -0.028 0.000 0.971 133 D HN 0.036 nan 8.370 nan 0.000 0.503 134 A N 1.074 123.798 122.820 -0.161 0.000 2.366 134 A HA 0.263 4.582 4.320 -0.000 0.000 0.272 134 A C -0.216 177.052 177.584 -0.528 0.000 1.135 134 A CA -0.300 51.497 52.037 -0.401 0.000 0.804 134 A CB 0.646 19.288 19.000 -0.596 0.000 1.064 134 A HN -0.088 nan 8.150 nan 0.000 0.499 135 D N 1.891 122.002 120.400 -0.481 0.000 2.454 135 D HA 0.469 5.109 4.640 -0.000 0.000 0.225 135 D C -0.270 175.804 176.300 -0.377 0.000 1.081 135 D CA -0.284 53.524 54.000 -0.321 0.000 0.864 135 D CB 0.026 40.731 40.800 -0.158 0.000 1.040 135 D HN 0.307 nan 8.370 nan 0.000 0.517 136 F N 1.451 121.389 119.950 -0.020 0.000 2.789 136 F HA 0.017 4.544 4.527 -0.000 0.000 0.300 136 F C 2.590 178.371 175.800 -0.032 0.000 1.132 136 F CA 0.154 58.135 58.000 -0.031 0.000 1.404 136 F CB -0.277 38.702 39.000 -0.035 0.000 1.114 136 F HN 0.386 nan 8.300 nan 0.000 0.584 137 S N -0.071 115.691 115.700 0.102 0.000 2.387 137 S HA -0.299 4.171 4.470 -0.000 0.000 0.230 137 S C 1.412 176.032 174.600 0.033 0.000 1.035 137 S CA 1.692 59.926 58.200 0.057 0.000 1.014 137 S CB -0.787 62.429 63.200 0.027 0.000 0.836 137 S HN 0.606 nan 8.310 nan 0.000 0.466 138 N N 0.606 119.315 118.700 0.016 0.000 2.453 138 N HA 0.317 5.057 4.740 -0.000 0.000 0.270 138 N C -1.193 174.321 175.510 0.008 0.000 1.195 138 N CA -0.234 52.819 53.050 0.005 0.000 0.902 138 N CB 0.485 38.966 38.487 -0.009 0.000 1.186 138 N HN 0.164 nan 8.380 nan 0.000 0.510 139 V N 0.488 120.421 119.914 0.033 0.000 2.628 139 V HA 0.247 4.367 4.120 -0.000 0.000 0.306 139 V C 0.195 176.289 176.094 0.001 0.000 1.045 139 V CA -0.693 61.626 62.300 0.032 0.000 0.905 139 V CB 1.999 33.893 31.823 0.118 0.000 0.997 139 V HN 0.187 nan 8.190 nan 0.000 0.436 140 D N 2.037 122.414 120.400 -0.039 0.000 2.338 140 D HA 0.315 4.954 4.640 -0.000 0.000 0.224 140 D C 0.529 176.748 176.300 -0.135 0.000 0.967 140 D CA 0.967 54.926 54.000 -0.068 0.000 0.896 140 D CB 1.039 41.807 40.800 -0.054 0.000 1.028 140 D HN 0.639 nan 8.370 nan 0.000 0.493 141 A N 0.398 123.097 122.820 -0.201 0.000 2.498 141 A HA 0.626 4.945 4.320 -0.000 0.000 0.298 141 A C -1.132 176.240 177.584 -0.353 0.000 1.075 141 A CA -0.510 51.323 52.037 -0.340 0.000 0.714 141 A CB 2.115 20.796 19.000 -0.532 0.000 1.299 141 A HN -0.091 nan 8.150 nan 0.000 0.407 142 V N 0.758 120.413 119.914 -0.430 0.000 2.709 142 V HA 0.526 4.646 4.120 -0.000 0.000 0.308 142 V C -1.328 174.494 176.094 -0.453 0.000 1.062 142 V CA -0.298 61.808 62.300 -0.323 0.000 0.901 142 V CB 1.644 33.353 31.823 -0.189 0.000 1.003 142 V HN 0.744 nan 8.190 nan 0.000 0.425 143 F N 3.116 123.019 119.950 -0.078 0.000 2.426 143 F HA 0.622 5.148 4.527 -0.000 0.000 0.348 143 F C 0.409 176.198 175.800 -0.019 0.000 1.124 143 F CA -0.253 57.707 58.000 -0.067 0.000 1.008 143 F CB 1.487 40.442 39.000 -0.076 0.000 1.139 143 F HN 0.617 nan 8.300 nan 0.000 0.452 147 P HA -0.007 nan 4.420 nan 0.000 0.270 147 P C 0.090 177.532 177.300 0.237 0.000 1.216 147 P CA -0.034 63.174 63.100 0.181 0.000 0.788 147 P CB 0.247 32.019 31.700 0.120 0.000 0.883 148 H N -0.663 118.480 119.070 0.122 0.000 2.562 148 H HA 0.020 4.576 4.556 -0.000 0.000 0.289 148 H C 1.592 177.034 175.328 0.190 0.000 1.059 148 H CA 1.698 57.858 56.048 0.186 0.000 1.203 148 H CB -0.467 29.445 29.762 0.249 0.000 1.346 148 H HN 0.578 nan 8.280 nan 0.000 0.611 149 G N -2.901 106.002 108.800 0.171 0.000 2.327 149 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.193 149 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.193 149 G C 1.450 176.371 174.900 0.035 0.000 1.535 149 G CA 0.363 45.518 45.100 0.090 0.000 0.598 149 G HN 0.320 nan 8.290 nan 0.000 1.134 150 T N 1.257 115.836 114.554 0.042 0.000 2.929 150 T HA -0.071 4.278 4.350 -0.000 0.000 0.271 150 T C 2.414 177.145 174.700 0.052 0.000 1.085 150 T CA 2.550 64.675 62.100 0.042 0.000 1.125 150 T CB -0.465 68.434 68.868 0.052 0.000 0.874 150 T HN 0.208 nan 8.240 nan 0.000 0.494 151 T N 1.992 116.580 114.554 0.056 0.000 2.674 151 T HA -0.131 4.219 4.350 -0.000 0.000 0.265 151 T C 2.026 176.791 174.700 0.107 0.000 1.039 151 T CA 1.617 63.764 62.100 0.079 0.000 1.150 151 T CB -0.302 68.610 68.868 0.074 0.000 0.864 151 T HN 0.584 nan 8.240 nan 0.000 0.427 152 Q N 0.462 120.263 119.800 0.002 0.000 2.061 152 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 152 Q C 2.485 178.554 176.000 0.115 0.000 0.984 152 Q CA 1.157 56.972 55.803 0.019 0.000 0.846 152 Q CB -0.154 28.423 28.738 -0.268 0.000 0.902 152 Q HN 0.445 nan 8.270 nan 0.000 0.421 153 E N 1.258 121.493 120.200 0.058 0.000 2.007 153 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 153 E C 2.016 178.647 176.600 0.053 0.000 0.999 153 E CA 1.115 57.548 56.400 0.055 0.000 0.811 153 E CB -0.180 29.544 29.700 0.039 0.000 0.762 153 E HN 0.342 nan 8.360 nan 0.000 0.450 154 I N 1.116 121.715 120.570 0.049 0.000 2.118 154 I HA -0.331 3.838 4.170 -0.000 0.000 0.241 154 I C 2.679 178.786 176.117 -0.017 0.000 1.070 154 I CA 1.224 62.541 61.300 0.027 0.000 1.327 154 I CB -0.364 37.662 38.000 0.043 0.000 1.034 154 I HN 0.158 nan 8.210 nan 0.000 0.405 155 I N 0.565 121.144 120.570 0.016 0.000 2.361 155 I HA -0.297 3.873 4.170 -0.000 0.000 0.251 155 I C 2.614 178.695 176.117 -0.060 0.000 1.133 155 I CA 1.307 62.581 61.300 -0.044 0.000 1.413 155 I CB -0.424 37.587 38.000 0.019 0.000 1.073 155 I HN 0.261 nan 8.210 nan 0.000 0.424 156 K N 1.288 121.703 120.400 0.024 0.000 2.209 156 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 156 K C 1.767 178.352 176.600 -0.026 0.000 1.048 156 K CA 1.437 57.732 56.287 0.014 0.000 0.940 156 K CB -0.143 32.399 32.500 0.069 0.000 0.729 156 K HN 0.371 nan 8.250 nan 0.000 0.451 157 G N 0.798 109.579 108.800 -0.033 0.000 3.189 157 G HA2 0.152 4.112 3.960 -0.000 0.000 0.225 157 G HA3 0.152 4.112 3.960 -0.000 0.000 0.225 157 G C 0.268 175.118 174.900 -0.084 0.000 1.159 157 G CA -0.406 44.672 45.100 -0.038 0.000 0.763 157 G HN 0.054 nan 8.290 nan 0.000 0.549 158 L N 1.705 122.831 121.223 -0.161 0.000 2.436 158 L HA 0.285 4.624 4.340 -0.000 0.000 0.265 158 L C -1.304 175.466 176.870 -0.166 0.000 1.168 158 L CA -1.759 52.921 54.840 -0.267 0.000 0.815 158 L CB 0.674 42.489 42.059 -0.407 0.000 1.109 158 L HN 0.022 nan 8.230 nan 0.000 0.462 159 P HA -0.046 nan 4.420 nan 0.000 0.270 159 P C -0.296 176.950 177.300 -0.090 0.000 1.227 159 P CA -0.249 62.808 63.100 -0.071 0.000 0.788 159 P CB 0.850 32.536 31.700 -0.024 0.000 0.926 160 Q N 0.582 120.343 119.800 -0.065 0.000 2.083 160 Q HA -0.112 4.228 4.340 -0.000 0.000 0.198 160 Q C 1.050 177.008 176.000 -0.070 0.000 0.969 160 Q CA 1.382 57.144 55.803 -0.069 0.000 0.838 160 Q CB -0.411 28.297 28.738 -0.051 0.000 0.900 160 Q HN 0.562 nan 8.270 nan 0.000 0.436 161 E N 0.606 120.773 120.200 -0.055 0.000 1.842 161 E HA 0.194 4.544 4.350 -0.000 0.000 0.278 161 E C -1.171 175.389 176.600 -0.066 0.000 1.171 161 E CA -0.007 56.361 56.400 -0.052 0.000 1.127 161 E CB -0.604 29.076 29.700 -0.034 0.000 1.100 161 E HN 0.227 nan 8.360 nan 0.000 0.456 162 L N 2.717 123.884 121.223 -0.093 0.000 2.591 162 L HA 0.345 4.685 4.340 -0.000 0.000 0.257 162 L C -0.843 175.937 176.870 -0.150 0.000 0.935 162 L CA -1.092 53.675 54.840 -0.122 0.000 0.873 162 L CB 2.148 44.121 42.059 -0.144 0.000 1.397 162 L HN 0.099 nan 8.230 nan 0.000 0.414 163 K N 3.551 123.843 120.400 -0.179 0.000 2.227 163 K HA 0.623 4.943 4.320 -0.000 0.000 0.280 163 K C -0.825 175.616 176.600 -0.265 0.000 1.041 163 K CA -0.221 55.944 56.287 -0.204 0.000 0.905 163 K CB 1.585 33.956 32.500 -0.216 0.000 1.068 163 K HN 0.436 nan 8.250 nan 0.000 0.470 164 I N 2.551 122.974 120.570 -0.245 0.000 2.418 164 I HA 0.225 4.395 4.170 -0.000 0.000 0.287 164 I C -0.520 175.460 176.117 -0.229 0.000 1.008 164 I CA -1.123 60.021 61.300 -0.261 0.000 1.104 164 I CB 2.012 39.866 38.000 -0.243 0.000 1.264 164 I HN 0.026 nan 8.210 nan 0.000 0.438 165 V N 4.617 124.390 119.914 -0.236 0.000 2.304 165 V HA 0.208 4.328 4.120 -0.000 0.000 0.278 165 V C -0.524 175.568 176.094 -0.003 0.000 1.018 165 V CA -0.478 61.757 62.300 -0.108 0.000 0.814 165 V CB 1.509 33.297 31.823 -0.058 0.000 1.021 165 V HN 0.640 nan 8.190 nan 0.000 0.440 166 D N 3.884 124.286 120.400 0.003 0.000 2.313 166 D HA 0.329 4.969 4.640 -0.000 0.000 0.239 166 D C 0.601 176.955 176.300 0.091 0.000 1.142 166 D CA -0.272 53.769 54.000 0.067 0.000 0.847 166 D CB 1.736 42.601 40.800 0.109 0.000 1.082 166 D HN 0.301 nan 8.370 nan 0.000 0.480 167 L N 2.611 123.898 121.223 0.107 0.000 2.492 167 L HA 0.091 4.431 4.340 -0.000 0.000 0.223 167 L C 1.344 178.274 176.870 0.100 0.000 1.132 167 L CA 0.221 55.116 54.840 0.090 0.000 0.850 167 L CB -0.610 41.502 42.059 0.088 0.000 0.966 167 L HN 0.406 nan 8.230 nan 0.000 0.454 168 S N -0.588 115.179 115.700 0.113 0.000 2.641 168 S HA 0.417 4.887 4.470 -0.000 0.000 0.261 168 S C 1.160 175.812 174.600 0.086 0.000 1.257 168 S CA -0.074 58.189 58.200 0.105 0.000 0.983 168 S CB 1.228 64.480 63.200 0.086 0.000 0.990 168 S HN 0.105 nan 8.310 nan 0.000 0.572 169 A N -0.326 122.517 122.820 0.039 0.000 2.308 169 A HA 0.233 4.553 4.320 -0.000 0.000 0.217 169 A C 1.250 178.775 177.584 -0.099 0.000 1.216 169 A CA 0.249 52.303 52.037 0.028 0.000 0.864 169 A CB -0.791 18.280 19.000 0.119 0.000 0.902 169 A HN 0.812 nan 8.150 nan 0.000 0.499 170 D N -0.336 119.962 120.400 -0.170 0.000 2.190 170 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 170 D C 0.473 176.435 176.300 -0.563 0.000 0.992 170 D CA 1.580 55.339 54.000 -0.402 0.000 0.854 170 D CB -0.218 40.298 40.800 -0.473 0.000 0.936 170 D HN 0.569 nan 8.370 nan 0.000 0.462 171 F N -0.727 119.195 119.950 -0.046 0.000 2.708 171 F HA 0.344 4.870 4.527 -0.001 0.000 0.300 171 F C 1.720 177.560 175.800 0.067 0.000 1.118 171 F CA -0.403 57.612 58.000 0.025 0.000 1.307 171 F CB 0.410 39.422 39.000 0.021 0.000 0.986 171 F HN -0.245 nan 8.300 nan 0.000 0.522 172 R N -0.032 120.579 120.500 0.184 0.000 2.100 172 R HA 0.140 4.480 4.340 -0.000 0.000 0.220 172 R C 0.404 176.772 176.300 0.112 0.000 1.091 172 R CA 0.625 56.855 56.100 0.217 0.000 0.986 172 R CB 0.058 30.486 30.300 0.214 0.000 0.888 172 R HN 0.191 nan 8.270 nan 0.000 0.444 173 L N 1.273 122.546 121.223 0.083 0.000 2.290 173 L HA 0.222 4.562 4.340 -0.000 0.000 0.284 173 L C 1.224 178.133 176.870 0.064 0.000 1.078 173 L CA -0.172 54.699 54.840 0.052 0.000 0.815 173 L CB 1.339 43.455 42.059 0.094 0.000 1.162 173 L HN 0.042 nan 8.230 nan 0.000 0.435 174 R N 0.379 120.892 120.500 0.022 0.000 2.093 174 R HA -0.041 4.299 4.340 -0.000 0.000 0.224 174 R C 0.445 176.751 176.300 0.010 0.000 1.101 174 R CA 0.487 56.595 56.100 0.013 0.000 0.979 174 R CB 0.060 30.356 30.300 -0.007 0.000 0.877 174 R HN 0.568 nan 8.270 nan 0.000 0.441 175 D N 1.492 121.910 120.400 0.030 0.000 2.348 175 D HA -0.034 4.606 4.640 -0.000 0.000 0.259 175 D C 1.150 177.500 176.300 0.084 0.000 1.296 175 D CA 0.037 54.065 54.000 0.046 0.000 0.931 175 D CB 0.560 41.395 40.800 0.058 0.000 1.067 175 D HN -0.004 nan 8.370 nan 0.000 0.503 176 I N 3.544 124.138 120.570 0.040 0.000 2.315 176 I HA -0.311 3.859 4.170 -0.000 0.000 0.251 176 I C 1.830 178.039 176.117 0.152 0.000 1.125 176 I CA 0.831 62.167 61.300 0.059 0.000 1.392 176 I CB -0.750 37.224 38.000 -0.044 0.000 1.065 176 I HN 0.457 nan 8.210 nan 0.000 0.424 177 N N 1.026 119.797 118.700 0.118 0.000 2.106 177 N HA -0.176 4.563 4.740 -0.000 0.000 0.188 177 N C 1.709 177.328 175.510 0.182 0.000 1.029 177 N CA 1.129 54.256 53.050 0.128 0.000 0.848 177 N CB -0.355 38.186 38.487 0.090 0.000 1.007 177 N HN 0.488 nan 8.380 nan 0.000 0.423 178 E N 0.089 120.409 120.200 0.200 0.000 2.171 178 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 178 E C 1.707 178.528 176.600 0.368 0.000 0.997 178 E CA 0.810 57.380 56.400 0.285 0.000 0.810 178 E CB -0.195 29.633 29.700 0.213 0.000 0.738 178 E HN 0.435 nan 8.360 nan 0.000 0.467 179 Y N 0.964 121.371 120.300 0.179 0.000 2.145 179 Y HA -0.221 4.329 4.550 -0.000 0.000 0.286 179 Y C 2.235 178.245 175.900 0.182 0.000 1.145 179 Y CA 1.558 59.747 58.100 0.149 0.000 1.148 179 Y CB -0.354 38.101 38.460 -0.009 0.000 0.981 179 Y HN -0.011 nan 8.280 nan 0.000 0.507 180 A N 0.415 123.363 122.820 0.213 0.000 1.902 180 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 180 A C 2.008 179.613 177.584 0.035 0.000 1.181 180 A CA 1.905 53.991 52.037 0.081 0.000 0.623 180 A CB -0.753 18.320 19.000 0.123 0.000 0.818 180 A HN 0.675 nan 8.150 nan 0.000 0.443 181 E N -1.305 118.946 120.200 0.085 0.000 2.038 181 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 181 E C 1.607 178.122 176.600 -0.141 0.000 1.000 181 E CA 1.672 58.058 56.400 -0.023 0.000 0.803 181 E CB -0.297 29.415 29.700 0.019 0.000 0.750 181 E HN 0.895 nan 8.360 nan 0.000 0.448 182 W N -1.145 120.122 121.300 -0.055 0.000 3.139 182 W HA 0.087 4.747 4.660 -0.000 0.000 0.260 182 W C 0.827 177.080 176.519 -0.444 0.000 1.312 182 W CA 0.114 57.350 57.345 -0.182 0.000 1.606 182 W CB 0.173 29.553 29.460 -0.133 0.000 1.118 182 W HN 0.112 nan 8.180 nan 0.000 0.675 183 Y N -0.987 119.224 120.300 -0.150 0.000 2.527 183 Y HA 0.413 4.962 4.550 -0.000 0.000 0.247 183 Y C 1.889 177.756 175.900 -0.054 0.000 1.138 183 Y CA 0.217 58.199 58.100 -0.197 0.000 1.228 183 Y CB 0.571 38.631 38.460 -0.667 0.000 1.252 183 Y HN -0.013 nan 8.280 nan 0.000 0.531 184 G N 0.516 109.336 108.800 0.034 0.000 4.365 184 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.214 184 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.214 184 G C 0.320 175.299 174.900 0.133 0.000 1.450 184 G CA 0.236 45.391 45.100 0.090 0.000 0.937 184 G HN 0.499 nan 8.290 nan 0.000 0.625 185 H N 2.076 121.207 119.070 0.102 0.000 2.509 185 H HA 0.716 5.272 4.556 -0.000 0.000 0.359 185 H C 0.751 176.212 175.328 0.222 0.000 1.253 185 H CA 0.370 56.500 56.048 0.137 0.000 1.373 185 H CB 0.640 30.484 29.762 0.136 0.000 1.555 185 H HN 0.850 nan 8.280 nan 0.000 0.586 186 S N 0.407 116.206 115.700 0.164 0.000 2.584 186 S HA 0.005 4.475 4.470 -0.000 0.000 0.273 186 S C 0.254 174.919 174.600 0.108 0.000 1.311 186 S CA -0.806 57.476 58.200 0.137 0.000 1.034 186 S CB 0.455 63.731 63.200 0.126 0.000 0.939 186 S HN 0.788 nan 8.310 nan 0.000 0.513 187 H N 1.870 120.895 119.070 -0.076 0.000 3.125 187 H HA 0.050 4.606 4.556 -0.000 0.000 0.310 187 H C 0.701 175.921 175.328 -0.181 0.000 0.980 187 H CA 0.677 56.486 56.048 -0.399 0.000 1.422 187 H CB 0.306 29.792 29.762 -0.459 0.000 1.432 187 H HN 0.709 nan 8.280 nan 0.000 0.577 188 R N 3.266 123.750 120.500 -0.028 0.000 2.480 188 R HA 0.331 4.671 4.340 -0.000 0.000 0.277 188 R C 0.012 176.392 176.300 0.133 0.000 1.008 188 R CA 0.457 56.602 56.100 0.075 0.000 1.090 188 R CB 0.587 30.916 30.300 0.047 0.000 1.234 188 R HN 0.492 nan 8.270 nan 0.000 0.549 189 A N 0.873 123.877 122.820 0.306 0.000 3.346 189 A HA 0.198 4.517 4.320 -0.000 0.000 0.222 189 A C -2.153 175.444 177.584 0.022 0.000 1.138 189 A CA -0.701 51.465 52.037 0.215 0.000 1.074 189 A CB 0.496 19.703 19.000 0.344 0.000 1.347 189 A HN -0.035 nan 8.150 nan 0.000 0.751 190 P HA -0.214 nan 4.420 nan 0.000 0.218 190 P C 1.155 178.357 177.300 -0.164 0.000 1.148 190 P CA 1.341 64.233 63.100 -0.347 0.000 0.822 190 P CB 0.435 32.013 31.700 -0.202 0.000 0.784 191 E N -0.212 119.949 120.200 -0.065 0.000 2.031 191 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 191 E C 2.285 178.870 176.600 -0.024 0.000 0.994 191 E CA 0.817 57.195 56.400 -0.037 0.000 0.800 191 E CB -0.477 29.212 29.700 -0.018 0.000 0.752 191 E HN 0.195 nan 8.360 nan 0.000 0.447 192 L N 0.680 121.915 121.223 0.020 0.000 2.083 192 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 192 L C 2.677 179.560 176.870 0.021 0.000 1.083 192 L CA 0.934 55.772 54.840 -0.004 0.000 0.752 192 L CB -0.237 41.820 42.059 -0.004 0.000 0.899 192 L HN 0.185 nan 8.230 nan 0.000 0.433 193 Q N 0.311 120.195 119.800 0.140 0.000 2.152 193 Q HA -0.287 4.053 4.340 -0.000 0.000 0.206 193 Q C 2.078 178.098 176.000 0.033 0.000 0.985 193 Q CA 1.833 57.727 55.803 0.151 0.000 0.863 193 Q CB -0.152 28.488 28.738 -0.164 0.000 0.904 193 Q HN 0.480 nan 8.270 nan 0.000 0.422 194 Q N -0.491 119.296 119.800 -0.023 0.000 2.167 194 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 194 Q C 1.501 177.487 176.000 -0.023 0.000 0.970 194 Q CA 1.530 57.317 55.803 -0.026 0.000 0.855 194 Q CB 0.029 28.745 28.738 -0.036 0.000 0.911 194 Q HN 0.739 nan 8.270 nan 0.000 0.438 195 E N -0.186 119.991 120.200 -0.038 0.000 2.452 195 E HA 0.253 4.603 4.350 -0.000 0.000 0.197 195 E C 0.175 176.737 176.600 -0.062 0.000 1.022 195 E CA 0.030 56.400 56.400 -0.051 0.000 0.890 195 E CB 0.269 29.928 29.700 -0.068 0.000 0.918 195 E HN 0.087 nan 8.360 nan 0.000 0.496 196 A N 1.468 124.250 122.820 -0.063 0.000 2.462 196 A HA 0.340 4.660 4.320 -0.000 0.000 0.243 196 A C -0.062 177.526 177.584 0.006 0.000 1.076 196 A CA -0.259 51.738 52.037 -0.067 0.000 0.773 196 A CB 0.730 19.707 19.000 -0.038 0.000 1.010 196 A HN 0.118 nan 8.150 nan 0.000 0.493 197 V N 2.898 122.817 119.914 0.008 0.000 2.487 197 V HA 0.179 4.299 4.120 -0.000 0.000 0.298 197 V C -0.574 175.579 176.094 0.099 0.000 1.028 197 V CA -0.510 61.822 62.300 0.053 0.000 0.860 197 V CB 1.386 33.221 31.823 0.021 0.000 0.991 197 V HN 0.787 nan 8.190 nan 0.000 0.427 198 Y N 3.348 123.652 120.300 0.007 0.000 2.745 198 Y HA 0.278 4.827 4.550 -0.000 0.000 0.335 198 Y C 1.326 177.232 175.900 0.009 0.000 1.212 198 Y CA 0.098 58.205 58.100 0.011 0.000 1.535 198 Y CB 0.898 39.364 38.460 0.010 0.000 1.220 198 Y HN 0.721 nan 8.280 nan 0.000 0.531 199 G N 6.872 115.463 108.800 -0.348 0.000 3.414 199 G HA2 0.090 4.050 3.960 -0.000 0.000 0.258 199 G HA3 0.090 4.050 3.960 -0.000 0.000 0.258 199 G C -0.259 174.460 174.900 -0.301 0.000 1.348 199 G CA -0.414 44.529 45.100 -0.262 0.000 1.319 199 G HN 0.550 nan 8.290 nan 0.000 0.555 200 L N 1.895 122.928 121.223 -0.317 0.000 2.375 200 L HA 0.269 4.609 4.340 -0.000 0.000 0.276 200 L C 1.713 178.571 176.870 -0.020 0.000 1.162 200 L CA 0.071 54.820 54.840 -0.152 0.000 0.991 200 L CB -0.629 41.435 42.059 0.007 0.000 1.315 200 L HN 0.196 nan 8.230 nan 0.000 0.431 201 T N 1.395 115.934 114.554 -0.025 0.000 2.567 201 T HA -0.310 4.040 4.350 -0.000 0.000 0.261 201 T C 1.370 176.115 174.700 0.075 0.000 1.123 201 T CA 2.315 64.431 62.100 0.027 0.000 1.166 201 T CB -0.155 68.732 68.868 0.032 0.000 0.860 201 T HN 0.562 nan 8.240 nan 0.000 0.436 202 E N 0.290 120.553 120.200 0.106 0.000 2.267 202 E HA -0.033 4.317 4.350 -0.000 0.000 0.197 202 E C 2.174 178.874 176.600 0.167 0.000 0.998 202 E CA 0.462 56.961 56.400 0.166 0.000 0.830 202 E CB -0.334 29.509 29.700 0.239 0.000 0.751 202 E HN 0.392 nan 8.360 nan 0.000 0.491 203 V N -0.611 119.388 119.914 0.141 0.000 2.672 203 V HA -0.012 4.107 4.120 -0.000 0.000 0.242 203 V C 0.983 177.135 176.094 0.097 0.000 1.059 203 V CA 0.772 63.150 62.300 0.129 0.000 1.081 203 V CB 0.059 31.972 31.823 0.150 0.000 0.752 203 V HN 0.139 nan 8.190 nan 0.000 0.472 204 L N 0.191 121.469 121.223 0.092 0.000 3.062 204 L HA 0.371 4.711 4.340 -0.000 0.000 0.255 204 L C 1.767 178.670 176.870 0.054 0.000 1.274 204 L CA 0.416 55.302 54.840 0.076 0.000 1.047 204 L CB -0.345 41.772 42.059 0.098 0.000 1.402 204 L HN 0.119 nan 8.230 nan 0.000 0.550 205 R N 0.906 121.439 120.500 0.055 0.000 2.136 205 R HA -0.304 4.036 4.340 -0.000 0.000 0.242 205 R C 2.028 178.349 176.300 0.035 0.000 1.131 205 R CA 2.582 58.710 56.100 0.047 0.000 0.937 205 R CB -0.169 30.163 30.300 0.054 0.000 0.863 205 R HN 0.467 nan 8.270 nan 0.000 0.435 206 N N -0.181 118.538 118.700 0.032 0.000 2.094 206 N HA -0.206 4.534 4.740 -0.000 0.000 0.191 206 N C 1.373 176.894 175.510 0.019 0.000 1.023 206 N CA 2.225 55.289 53.050 0.023 0.000 0.857 206 N CB -0.045 38.454 38.487 0.019 0.000 1.013 206 N HN 0.393 nan 8.380 nan 0.000 0.426 207 E N -0.042 120.172 120.200 0.023 0.000 2.072 207 E HA -0.011 4.339 4.350 -0.000 0.000 0.190 207 E C 2.038 178.645 176.600 0.012 0.000 0.982 207 E CA 0.892 57.303 56.400 0.018 0.000 0.803 207 E CB -0.190 29.527 29.700 0.029 0.000 0.755 207 E HN 0.470 nan 8.360 nan 0.000 0.453 208 I N 0.718 121.297 120.570 0.015 0.000 2.286 208 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 208 I C 2.580 178.696 176.117 -0.001 0.000 1.115 208 I CA 1.038 62.340 61.300 0.004 0.000 1.392 208 I CB -0.237 37.767 38.000 0.006 0.000 1.065 208 I HN 0.039 nan 8.210 nan 0.000 0.418 209 R N 1.117 121.622 120.500 0.008 0.000 2.105 209 R HA -0.165 4.175 4.340 -0.000 0.000 0.239 209 R C 1.719 178.017 176.300 -0.003 0.000 1.135 209 R CA 1.526 57.631 56.100 0.008 0.000 0.967 209 R CB -0.127 30.182 30.300 0.015 0.000 0.861 209 R HN 0.407 nan 8.270 nan 0.000 0.442 210 N N -0.080 118.616 118.700 -0.006 0.000 2.336 210 N HA 0.047 4.787 4.740 -0.000 0.000 0.189 210 N C -0.493 175.002 175.510 -0.025 0.000 1.113 210 N CA 0.363 53.406 53.050 -0.013 0.000 0.858 210 N CB 0.769 39.250 38.487 -0.009 0.000 0.970 210 N HN 0.171 nan 8.380 nan 0.000 0.471 211 A N 0.744 123.546 122.820 -0.030 0.000 2.316 211 A HA 0.294 4.613 4.320 -0.000 0.000 0.284 211 A C 1.310 178.852 177.584 -0.069 0.000 1.115 211 A CA -0.464 51.544 52.037 -0.048 0.000 0.812 211 A CB 1.162 20.135 19.000 -0.044 0.000 1.064 211 A HN 0.210 nan 8.150 nan 0.000 0.489 212 R N 1.016 121.463 120.500 -0.087 0.000 2.105 212 R HA 0.185 4.524 4.340 -0.000 0.000 0.214 212 R C -0.245 175.967 176.300 -0.146 0.000 1.091 212 R CA 0.443 56.476 56.100 -0.111 0.000 1.007 212 R CB -0.056 30.178 30.300 -0.109 0.000 0.912 212 R HN 0.533 nan 8.270 nan 0.000 0.450 213 L N 1.902 123.030 121.223 -0.158 0.000 2.298 213 L HA 0.449 4.789 4.340 -0.000 0.000 0.284 213 L C -1.495 175.280 176.870 -0.158 0.000 1.013 213 L CA -0.656 54.061 54.840 -0.206 0.000 0.824 213 L CB 2.004 43.880 42.059 -0.305 0.000 1.221 213 L HN -0.184 nan 8.230 nan 0.000 0.418 214 V N 4.935 124.768 119.914 -0.135 0.000 2.417 214 V HA 0.715 4.835 4.120 -0.000 0.000 0.291 214 V C 0.284 176.346 176.094 -0.054 0.000 1.024 214 V CA -0.504 61.748 62.300 -0.081 0.000 0.861 214 V CB 1.578 33.358 31.823 -0.071 0.000 0.985 214 V HN 0.930 nan 8.190 nan 0.000 0.436 215 A N 4.124 126.942 122.820 -0.003 0.000 2.391 215 A HA 0.428 4.748 4.320 -0.000 0.000 0.316 215 A C 0.213 177.776 177.584 -0.034 0.000 1.381 215 A CA -0.283 51.790 52.037 0.059 0.000 0.998 215 A CB -0.532 18.580 19.000 0.186 0.000 1.147 215 A HN 0.835 nan 8.150 nan 0.000 0.545 216 N N 3.174 121.851 118.700 -0.037 0.000 2.447 216 N HA 0.253 4.993 4.740 -0.000 0.000 0.263 216 N C -2.575 172.846 175.510 -0.148 0.000 1.226 216 N CA -0.873 52.115 53.050 -0.104 0.000 0.906 216 N CB 0.491 38.961 38.487 -0.030 0.000 1.060 216 N HN 0.314 nan 8.380 nan 0.000 0.468 217 P HA 0.099 nan 4.420 nan 0.000 0.270 217 P C -0.029 177.194 177.300 -0.127 0.000 1.227 217 P CA -0.210 62.708 63.100 -0.303 0.000 0.788 217 P CB 0.485 31.903 31.700 -0.469 0.000 0.926 218 G N -0.319 108.401 108.800 -0.134 0.000 2.562 218 G HA2 0.247 4.207 3.960 -0.000 0.000 0.275 218 G HA3 0.247 4.207 3.960 -0.000 0.000 0.275 218 G C 1.238 176.063 174.900 -0.125 0.000 1.196 218 G CA -0.458 44.521 45.100 -0.201 0.000 0.908 218 G HN 0.698 nan 8.290 nan 0.000 0.524 219 C N -1.105 118.175 119.300 -0.034 0.000 2.442 219 C HA -0.062 4.398 4.460 -0.000 0.000 0.279 219 C C 2.224 177.206 174.990 -0.015 0.000 1.237 219 C CA 0.889 59.877 59.018 -0.051 0.000 1.722 219 C CB -1.596 26.082 27.740 -0.103 0.000 2.056 219 C HN 0.624 nan 8.230 nan 0.000 0.469 220 Y N 2.732 123.106 120.300 0.123 0.000 2.081 220 Y HA -0.043 4.507 4.550 -0.000 0.000 0.280 220 Y C 0.249 176.140 175.900 -0.015 0.000 1.163 220 Y CA 2.300 60.467 58.100 0.112 0.000 1.135 220 Y CB -2.328 36.261 38.460 0.214 0.000 0.970 220 Y HN 0.253 nan 8.280 nan 0.000 0.498 221 P HA -0.163 nan 4.420 nan 0.000 0.216 221 P C 1.594 178.920 177.300 0.044 0.000 1.150 221 P CA 2.588 65.681 63.100 -0.012 0.000 0.843 221 P CB -0.127 31.538 31.700 -0.058 0.000 0.787 222 T N -0.601 113.968 114.554 0.025 0.000 2.701 222 T HA -0.144 4.205 4.350 -0.000 0.000 0.263 222 T C 1.993 176.713 174.700 0.034 0.000 1.040 222 T CA 2.070 64.180 62.100 0.017 0.000 1.147 222 T CB -1.032 67.818 68.868 -0.030 0.000 0.865 222 T HN 0.258 nan 8.240 nan 0.000 0.426 223 S N 1.110 116.840 115.700 0.050 0.000 2.419 223 S HA -0.028 4.441 4.470 -0.000 0.000 0.233 223 S C 2.009 176.656 174.600 0.078 0.000 1.016 223 S CA 0.898 59.138 58.200 0.065 0.000 0.974 223 S CB -0.675 62.584 63.200 0.098 0.000 0.786 223 S HN 0.511 nan 8.310 nan 0.000 0.492 224 I N 1.164 121.785 120.570 0.086 0.000 2.429 224 I HA -0.046 4.124 4.170 -0.000 0.000 0.247 224 I C 2.875 179.033 176.117 0.067 0.000 1.099 224 I CA 0.750 62.096 61.300 0.076 0.000 1.422 224 I CB -0.339 37.698 38.000 0.061 0.000 1.112 224 I HN 0.265 nan 8.210 nan 0.000 0.430 225 Q N 0.775 120.615 119.800 0.068 0.000 2.167 225 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 225 Q C 2.349 178.418 176.000 0.114 0.000 0.970 225 Q CA 1.191 57.045 55.803 0.085 0.000 0.855 225 Q CB -0.060 28.741 28.738 0.106 0.000 0.911 225 Q HN 0.506 nan 8.270 nan 0.000 0.438 226 L N 1.028 122.311 121.223 0.101 0.000 1.990 226 L HA -0.185 4.155 4.340 -0.000 0.000 0.213 226 L C -0.462 176.528 176.870 0.201 0.000 1.072 226 L CA 1.502 56.411 54.840 0.116 0.000 0.755 226 L CB -1.486 40.551 42.059 -0.036 0.000 0.889 226 L HN 0.263 nan 8.230 nan 0.000 0.432 227 P HA -0.102 nan 4.420 nan 0.000 0.217 227 P C 1.913 179.300 177.300 0.146 0.000 1.153 227 P CA 1.292 64.490 63.100 0.164 0.000 0.843 227 P CB 0.164 31.925 31.700 0.102 0.000 0.794 228 L N -0.599 120.690 121.223 0.110 0.000 2.109 228 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 228 L C 2.759 179.681 176.870 0.087 0.000 1.086 228 L CA 1.010 55.903 54.840 0.088 0.000 0.760 228 L CB -1.074 41.024 42.059 0.065 0.000 0.910 228 L HN -0.177 nan 8.230 nan 0.000 0.437 229 V N 0.950 120.923 119.914 0.098 0.000 2.233 229 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 229 V C -0.007 176.140 176.094 0.089 0.000 1.050 229 V CA 2.335 64.686 62.300 0.085 0.000 1.010 229 V CB -1.748 30.134 31.823 0.097 0.000 0.637 229 V HN 0.362 nan 8.190 nan 0.000 0.444 230 P HA -0.136 nan 4.420 nan 0.000 0.217 230 P C 1.890 179.296 177.300 0.178 0.000 1.150 230 P CA 1.513 64.694 63.100 0.135 0.000 0.832 230 P CB -0.043 31.685 31.700 0.046 0.000 0.787 231 L N -1.076 120.235 121.223 0.147 0.000 2.141 231 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 231 L C 2.752 179.622 176.870 0.001 0.000 1.094 231 L CA 1.117 56.000 54.840 0.071 0.000 0.763 231 L CB -0.659 41.450 42.059 0.083 0.000 0.908 231 L HN -0.124 nan 8.230 nan 0.000 0.437 232 I N -0.409 120.177 120.570 0.026 0.000 2.406 232 I HA -0.216 3.954 4.170 -0.000 0.000 0.249 232 I C 2.429 178.543 176.117 -0.004 0.000 1.122 232 I CA 1.042 62.348 61.300 0.010 0.000 1.431 232 I CB -0.200 37.813 38.000 0.021 0.000 1.087 232 I HN 0.189 nan 8.210 nan 0.000 0.424 233 K N 1.213 121.618 120.400 0.009 0.000 2.057 233 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 233 K C 2.008 178.589 176.600 -0.031 0.000 1.049 233 K CA 1.556 57.846 56.287 0.004 0.000 0.931 233 K CB -0.227 32.292 32.500 0.032 0.000 0.714 233 K HN 0.269 nan 8.250 nan 0.000 0.440 234 A N 1.210 123.978 122.820 -0.088 0.000 2.235 234 A HA -0.036 4.284 4.320 -0.000 0.000 0.208 234 A C 0.167 177.657 177.584 -0.155 0.000 1.172 234 A CA 0.371 52.286 52.037 -0.204 0.000 0.786 234 A CB -0.305 18.320 19.000 -0.626 0.000 0.804 234 A HN 0.314 nan 8.150 nan 0.000 0.479 235 K N -1.596 118.749 120.400 -0.091 0.000 3.071 235 K HA -0.192 4.128 4.320 -0.000 0.000 0.265 235 K C 0.367 176.928 176.600 -0.065 0.000 1.060 235 K CA 0.836 57.087 56.287 -0.059 0.000 0.767 235 K CB -2.007 30.466 32.500 -0.045 0.000 1.241 235 K HN 0.560 nan 8.250 nan 0.000 0.486 236 L N -0.027 121.145 121.223 -0.084 0.000 2.416 236 L HA 0.200 4.539 4.340 -0.000 0.000 0.216 236 L C 1.231 178.090 176.870 -0.019 0.000 1.098 236 L CA 0.293 55.095 54.840 -0.064 0.000 0.840 236 L CB -0.041 41.961 42.059 -0.095 0.000 0.981 236 L HN 0.341 nan 8.230 nan 0.000 0.462 237 I N -3.505 117.061 120.570 -0.007 0.000 2.740 237 I HA 0.433 4.603 4.170 -0.000 0.000 0.303 237 I C -0.546 175.580 176.117 0.016 0.000 1.044 237 I CA -0.976 60.334 61.300 0.016 0.000 1.064 237 I CB 1.838 39.857 38.000 0.032 0.000 1.249 237 I HN -0.163 nan 8.210 nan 0.000 0.433 238 K N 2.491 122.905 120.400 0.024 0.000 2.107 238 K HA 0.330 4.650 4.320 -0.000 0.000 0.251 238 K C 0.674 177.291 176.600 0.029 0.000 1.012 238 K CA -0.521 55.780 56.287 0.023 0.000 0.920 238 K CB 1.779 34.294 32.500 0.025 0.000 1.033 238 K HN 0.660 nan 8.250 nan 0.000 0.478 239 V N -1.901 118.028 119.914 0.025 0.000 3.514 239 V HA 0.050 4.170 4.120 -0.000 0.000 0.301 239 V C 0.159 176.273 176.094 0.033 0.000 1.346 239 V CA -0.307 62.010 62.300 0.028 0.000 1.156 239 V CB -0.403 31.433 31.823 0.021 0.000 1.029 239 V HN 0.604 nan 8.190 nan 0.000 0.428 240 S N 0.604 116.325 115.700 0.035 0.000 2.489 240 S HA 0.490 4.959 4.470 -0.000 0.000 0.291 240 S C 0.341 174.969 174.600 0.046 0.000 1.151 240 S CA -0.302 57.920 58.200 0.036 0.000 1.082 240 S CB 0.876 64.094 63.200 0.030 0.000 1.019 240 S HN 0.501 nan 8.310 nan 0.000 0.492 241 N N 0.594 119.323 118.700 0.048 0.000 2.738 241 N HA -0.131 4.608 4.740 -0.000 0.000 0.249 241 N C -0.955 174.603 175.510 0.080 0.000 1.047 241 N CA 0.587 53.671 53.050 0.057 0.000 0.707 241 N CB -1.292 37.224 38.487 0.049 0.000 0.937 241 N HN 0.801 nan 8.380 nan 0.000 0.545 242 I N 1.578 122.198 120.570 0.082 0.000 2.329 242 I HA 0.103 4.272 4.170 -0.000 0.000 0.295 242 I C 0.590 176.784 176.117 0.128 0.000 1.109 242 I CA -0.100 61.262 61.300 0.103 0.000 1.297 242 I CB 0.287 38.337 38.000 0.082 0.000 1.433 242 I HN -0.022 nan 8.210 nan 0.000 0.509 243 I N 8.051 128.728 120.570 0.179 0.000 2.321 243 I HA 0.393 4.563 4.170 -0.000 0.000 0.291 243 I C 0.149 176.445 176.117 0.298 0.000 0.998 243 I CA -0.416 61.010 61.300 0.210 0.000 1.227 243 I CB 1.052 39.162 38.000 0.185 0.000 1.368 243 I HN 0.385 nan 8.210 nan 0.000 0.466 244 I N 5.319 126.017 120.570 0.213 0.000 2.389 244 I HA 0.298 4.468 4.170 -0.000 0.000 0.288 244 I C -0.173 175.986 176.117 0.070 0.000 0.999 244 I CA -0.470 60.939 61.300 0.181 0.000 1.129 244 I CB 2.291 40.441 38.000 0.250 0.000 1.288 244 I HN 0.472 nan 8.210 nan 0.000 0.444 245 D N 6.516 126.972 120.400 0.092 0.000 2.440 245 D HA 0.566 5.205 4.640 -0.000 0.000 0.239 245 D C -0.997 175.269 176.300 -0.057 0.000 1.084 245 D CA -0.140 53.853 54.000 -0.012 0.000 0.843 245 D CB 1.972 42.860 40.800 0.146 0.000 1.097 245 D HN 0.633 nan 8.370 nan 0.000 0.531 246 A N 3.788 126.479 122.820 -0.216 0.000 2.340 246 A HA 0.699 5.019 4.320 -0.000 0.000 0.331 246 A C -0.610 176.987 177.584 0.021 0.000 1.140 246 A CA -0.677 51.327 52.037 -0.054 0.000 0.801 246 A CB 1.169 20.131 19.000 -0.063 0.000 1.234 246 A HN 0.523 nan 8.150 nan 0.000 0.469 247 K N 0.593 121.105 120.400 0.187 0.000 2.427 247 K HA 0.672 4.992 4.320 -0.000 0.000 0.252 247 K C -0.951 175.776 176.600 0.213 0.000 0.931 247 K CA -0.460 55.928 56.287 0.167 0.000 0.793 247 K CB 2.207 34.751 32.500 0.073 0.000 1.211 247 K HN 0.595 nan 8.250 nan 0.000 0.426 248 S N 0.757 116.572 115.700 0.192 0.000 2.546 248 S HA 0.636 5.106 4.470 -0.000 0.000 0.274 248 S C -0.482 174.142 174.600 0.040 0.000 1.121 248 S CA -0.663 57.588 58.200 0.086 0.000 0.887 248 S CB 1.388 64.606 63.200 0.030 0.000 1.094 248 S HN 0.744 nan 8.310 nan 0.000 0.474 249 G N 1.052 109.849 108.800 -0.004 0.000 2.569 249 G HA2 0.337 4.297 3.960 -0.000 0.000 0.249 249 G HA3 0.337 4.297 3.960 -0.000 0.000 0.249 249 G C 0.959 175.849 174.900 -0.016 0.000 1.216 249 G CA -0.170 44.920 45.100 -0.017 0.000 0.845 249 G HN 0.972 nan 8.290 nan 0.000 0.568 250 V N 1.424 121.325 119.914 -0.022 0.000 3.305 250 V HA -0.108 4.011 4.120 -0.000 0.000 0.269 250 V C 2.716 178.822 176.094 0.021 0.000 1.157 250 V CA 2.174 64.468 62.300 -0.011 0.000 1.157 250 V CB -0.576 31.240 31.823 -0.011 0.000 0.772 250 V HN 0.898 nan 8.190 nan 0.000 0.498 251 S N 0.033 115.724 115.700 -0.015 0.000 2.419 251 S HA -0.073 4.397 4.470 -0.000 0.000 0.233 251 S C 1.991 176.643 174.600 0.086 0.000 1.016 251 S CA 1.230 59.410 58.200 -0.034 0.000 0.974 251 S CB -0.799 62.290 63.200 -0.185 0.000 0.786 251 S HN 0.657 nan 8.310 nan 0.000 0.492 252 G N 0.710 109.542 108.800 0.053 0.000 2.559 252 G HA2 0.235 4.194 3.960 -0.000 0.000 0.216 252 G HA3 0.235 4.194 3.960 -0.000 0.000 0.216 252 G C 1.329 176.303 174.900 0.123 0.000 1.126 252 G CA 0.424 45.575 45.100 0.085 0.000 0.778 252 G HN 0.777 nan 8.290 nan 0.000 0.543 253 A N -0.457 122.427 122.820 0.108 0.000 2.208 253 A HA 0.546 4.866 4.320 -0.000 0.000 0.209 253 A C 1.497 179.155 177.584 0.123 0.000 1.161 253 A CA 1.258 53.348 52.037 0.089 0.000 0.782 253 A CB -0.400 18.620 19.000 0.034 0.000 0.816 253 A HN 1.707 nan 8.150 nan 0.000 0.477 254 G N -1.167 107.757 108.800 0.208 0.000 2.712 254 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.683 254 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.683 254 G C 0.216 175.169 174.900 0.087 0.000 1.320 254 G CA -0.032 45.166 45.100 0.163 0.000 0.847 254 G HN 0.436 nan 8.290 nan 0.000 0.553 255 R N 0.178 120.533 120.500 -0.243 0.000 2.359 255 R HA 0.294 4.633 4.340 -0.000 0.000 0.231 255 R C 1.623 177.847 176.300 -0.126 0.000 0.913 255 R CA 0.721 56.626 56.100 -0.325 0.000 1.075 255 R CB -0.491 29.381 30.300 -0.714 0.000 1.087 255 R HN 1.066 nan 8.270 nan 0.000 0.515 256 G N 0.342 109.102 108.800 -0.066 0.000 2.432 256 G HA2 0.231 4.190 3.960 -0.000 0.000 0.239 256 G HA3 0.231 4.190 3.960 -0.000 0.000 0.239 256 G C -0.397 174.492 174.900 -0.019 0.000 1.291 256 G CA -0.220 44.856 45.100 -0.040 0.000 0.863 256 G HN 0.329 nan 8.290 nan 0.000 0.560 257 A N 2.625 125.432 122.820 -0.023 0.000 2.444 257 A HA 0.507 4.827 4.320 -0.000 0.000 0.287 257 A C 0.565 178.146 177.584 -0.005 0.000 1.195 257 A CA 0.053 52.084 52.037 -0.011 0.000 0.858 257 A CB 0.044 19.033 19.000 -0.018 0.000 1.117 257 A HN 0.625 nan 8.150 nan 0.000 0.521 258 K N 1.767 122.169 120.400 0.005 0.000 2.464 258 K HA 0.212 4.532 4.320 -0.000 0.000 0.253 258 K C 0.555 177.160 176.600 0.007 0.000 0.933 258 K CA -0.638 55.650 56.287 0.003 0.000 0.801 258 K CB 2.368 34.870 32.500 0.002 0.000 1.271 258 K HN 0.759 nan 8.250 nan 0.000 0.430 259 E N 2.099 122.300 120.200 0.001 0.000 2.077 259 E HA -0.208 4.141 4.350 -0.000 0.000 0.193 259 E C 1.485 178.085 176.600 0.000 0.000 0.989 259 E CA 1.656 58.057 56.400 0.001 0.000 0.800 259 E CB 0.058 29.755 29.700 -0.006 0.000 0.746 259 E HN 0.733 nan 8.360 nan 0.000 0.452 260 A N 0.903 123.719 122.820 -0.007 0.000 2.024 260 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 260 A C 1.522 179.111 177.584 0.008 0.000 1.164 260 A CA 1.729 53.760 52.037 -0.011 0.000 0.643 260 A CB -0.603 18.388 19.000 -0.016 0.000 0.806 260 A HN 0.422 nan 8.150 nan 0.000 0.451 261 N N -0.887 117.824 118.700 0.018 0.000 2.230 261 N HA 0.310 5.050 4.740 -0.000 0.000 0.202 261 N C -0.373 175.164 175.510 0.046 0.000 1.119 261 N CA -0.406 52.663 53.050 0.032 0.000 0.851 261 N CB 0.238 38.749 38.487 0.041 0.000 0.990 261 N HN 0.370 nan 8.380 nan 0.000 0.497 262 L N 0.725 121.974 121.223 0.043 0.000 2.483 262 L HA -0.084 4.256 4.340 -0.000 0.000 0.275 262 L C 1.525 178.444 176.870 0.082 0.000 1.220 262 L CA 0.062 54.945 54.840 0.071 0.000 0.833 262 L CB 0.289 42.382 42.059 0.057 0.000 1.102 262 L HN 0.200 nan 8.230 nan 0.000 0.490 263 Y N 1.342 121.654 120.300 0.020 0.000 2.165 263 Y HA -0.322 4.228 4.550 -0.000 0.000 0.286 263 Y C 2.551 178.460 175.900 0.016 0.000 1.155 263 Y CA 2.285 60.396 58.100 0.018 0.000 1.164 263 Y CB -0.111 38.358 38.460 0.014 0.000 0.978 263 Y HN 0.840 nan 8.280 nan 0.000 0.513 264 T N -2.362 112.278 114.554 0.143 0.000 2.867 264 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 264 T C 1.451 176.138 174.700 -0.022 0.000 1.057 264 T CA 1.445 63.586 62.100 0.068 0.000 1.136 264 T CB -0.232 68.692 68.868 0.094 0.000 0.874 264 T HN 0.340 nan 8.240 nan 0.000 0.466 265 E N 0.350 120.538 120.200 -0.021 0.000 2.442 265 E HA 0.177 4.527 4.350 -0.000 0.000 0.195 265 E C 1.721 178.296 176.600 -0.042 0.000 1.030 265 E CA 0.205 56.587 56.400 -0.030 0.000 0.869 265 E CB 0.167 29.857 29.700 -0.017 0.000 0.857 265 E HN 0.495 nan 8.360 nan 0.000 0.505 266 I N 0.281 120.798 120.570 -0.089 0.000 3.565 266 I HA 0.129 4.298 4.170 -0.000 0.000 0.287 266 I C 1.106 177.115 176.117 -0.180 0.000 1.193 266 I CA 0.066 61.312 61.300 -0.091 0.000 1.402 266 I CB -0.945 37.004 38.000 -0.085 0.000 1.284 266 I HN -0.218 nan 8.210 nan 0.000 0.454 267 A N 1.680 124.263 122.820 -0.394 0.000 2.531 267 A HA 0.038 4.358 4.320 -0.000 0.000 0.236 267 A C 0.745 178.205 177.584 -0.208 0.000 1.062 267 A CA 0.290 52.054 52.037 -0.456 0.000 0.760 267 A CB -0.122 18.267 19.000 -1.019 0.000 0.995 267 A HN 0.478 nan 8.150 nan 0.000 0.501 268 E N -0.945 119.177 120.200 -0.129 0.000 2.416 268 E HA -0.187 4.163 4.350 -0.000 0.000 0.249 268 E C 0.217 176.797 176.600 -0.035 0.000 1.124 268 E CA 1.569 57.935 56.400 -0.057 0.000 0.732 268 E CB -1.997 27.682 29.700 -0.036 0.000 1.286 268 E HN 1.769 nan 8.360 nan 0.000 0.394 269 G N -0.389 108.394 108.800 -0.029 0.000 2.489 269 G HA2 0.618 4.578 3.960 -0.000 0.000 0.291 269 G HA3 0.618 4.578 3.960 -0.000 0.000 0.291 269 G C -0.627 174.291 174.900 0.030 0.000 1.487 269 G CA -0.356 44.748 45.100 0.007 0.000 0.795 269 G HN 0.269 nan 8.290 nan 0.000 0.513 270 I N -1.576 119.030 120.570 0.060 0.000 3.191 270 I HA 0.900 5.070 4.170 -0.000 0.000 0.313 270 I C -0.986 175.218 176.117 0.145 0.000 1.193 270 I CA -1.232 60.097 61.300 0.048 0.000 0.968 270 I CB 2.923 40.923 38.000 0.001 0.000 1.262 270 I HN 0.906 nan 8.210 nan 0.000 0.456 271 H N 1.657 120.750 119.070 0.039 0.000 3.060 271 H HA 0.706 5.262 4.556 -0.000 0.000 0.330 271 H C -1.767 173.629 175.328 0.113 0.000 1.305 271 H CA -0.844 55.236 56.048 0.053 0.000 1.209 271 H CB 1.120 30.906 29.762 0.041 0.000 1.913 271 H HN 1.023 nan 8.280 nan 0.000 0.534 272 A N 1.523 124.447 122.820 0.174 0.000 2.271 272 A HA 0.665 4.985 4.320 -0.000 0.000 0.288 272 A C -1.073 176.695 177.584 0.306 0.000 1.094 272 A CA -0.008 52.102 52.037 0.121 0.000 0.828 272 A CB 0.268 19.278 19.000 0.016 0.000 1.091 272 A HN 0.771 nan 8.150 nan 0.000 0.493 273 Y N -3.779 116.538 120.300 0.028 0.000 2.725 273 Y HA 0.569 5.119 4.550 -0.000 0.000 0.333 273 Y C 0.576 176.517 175.900 0.069 0.000 1.242 273 Y CA -1.118 57.034 58.100 0.087 0.000 1.059 273 Y CB 0.350 38.892 38.460 0.136 0.000 1.306 273 Y HN 1.842 nan 8.280 nan 0.000 0.454 274 G N 1.290 110.185 108.800 0.159 0.000 2.390 274 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.299 274 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.299 274 G C -0.166 174.743 174.900 0.015 0.000 1.002 274 G CA 0.419 45.574 45.100 0.091 0.000 0.979 274 G HN 0.766 nan 8.290 nan 0.000 0.513 275 I N -0.295 120.279 120.570 0.006 0.000 2.662 275 I HA 0.010 4.180 4.170 -0.000 0.000 0.285 275 I C 1.625 177.763 176.117 0.035 0.000 1.161 275 I CA 1.192 62.485 61.300 -0.012 0.000 1.415 275 I CB 0.787 38.784 38.000 -0.005 0.000 1.385 275 I HN 0.535 nan 8.210 nan 0.000 0.552 276 K N 4.264 124.692 120.400 0.048 0.000 3.443 276 K HA -0.200 4.120 4.320 -0.000 0.000 0.323 276 K C 0.740 177.456 176.600 0.194 0.000 0.757 276 K CA 1.431 57.779 56.287 0.102 0.000 1.417 276 K CB -1.273 31.266 32.500 0.066 0.000 1.338 276 K HN 0.902 nan 8.250 nan 0.000 0.459 277 G N 1.545 110.460 108.800 0.192 0.000 4.766 277 G HA2 0.216 4.175 3.960 -0.000 0.000 0.331 277 G HA3 0.216 4.175 3.960 -0.000 0.000 0.331 277 G C -0.922 174.207 174.900 0.382 0.000 1.473 277 G CA -0.343 44.937 45.100 0.300 0.000 1.076 277 G HN 0.371 nan 8.290 nan 0.000 0.544 278 H N 1.461 120.718 119.070 0.312 0.000 2.502 278 H HA 0.161 4.717 4.556 -0.000 0.000 0.327 278 H C 1.664 177.095 175.328 0.171 0.000 1.099 278 H CA -0.563 55.614 56.048 0.214 0.000 1.323 278 H CB 1.346 31.230 29.762 0.205 0.000 1.450 278 H HN 0.508 nan 8.280 nan 0.000 0.502 279 R N 3.292 123.703 120.500 -0.149 0.000 2.261 279 R HA -0.130 4.209 4.340 -0.000 0.000 0.236 279 R C 0.372 176.698 176.300 0.045 0.000 1.141 279 R CA 1.599 57.660 56.100 -0.065 0.000 1.001 279 R CB -0.418 29.782 30.300 -0.167 0.000 0.866 279 R HN 0.695 nan 8.270 nan 0.000 0.468 280 H N -0.295 118.922 119.070 0.245 0.000 2.548 280 H HA 0.113 4.668 4.556 -0.000 0.000 0.265 280 H C 1.795 176.961 175.328 -0.271 0.000 0.969 280 H CA 0.055 56.135 56.048 0.053 0.000 1.155 280 H CB 0.620 30.473 29.762 0.150 0.000 1.394 280 H HN -0.014 nan 8.280 nan 0.000 0.570 281 V N 2.372 122.149 119.914 -0.229 0.000 2.255 281 V HA -0.196 3.923 4.120 -0.000 0.000 0.247 281 V C -0.415 175.435 176.094 -0.407 0.000 1.051 281 V CA 1.930 64.022 62.300 -0.347 0.000 1.018 281 V CB -1.084 30.623 31.823 -0.194 0.000 0.641 281 V HN 0.441 nan 8.190 nan 0.000 0.445 282 P HA -0.192 nan 4.420 nan 0.000 0.218 282 P C 1.539 178.659 177.300 -0.299 0.000 1.149 282 P CA 1.581 64.378 63.100 -0.505 0.000 0.817 282 P CB 0.091 31.291 31.700 -0.834 0.000 0.785 283 E N 0.067 120.110 120.200 -0.263 0.000 2.072 283 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 283 E C 2.113 178.589 176.600 -0.206 0.000 0.985 283 E CA 0.799 57.085 56.400 -0.190 0.000 0.801 283 E CB -0.374 29.267 29.700 -0.099 0.000 0.750 283 E HN 0.173 nan 8.360 nan 0.000 0.452 284 I N 1.067 121.513 120.570 -0.206 0.000 2.202 284 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 284 I C 2.279 178.310 176.117 -0.144 0.000 1.091 284 I CA 1.221 62.414 61.300 -0.179 0.000 1.368 284 I CB -0.266 37.584 38.000 -0.251 0.000 1.058 284 I HN 0.112 nan 8.210 nan 0.000 0.410 285 E N 0.419 120.532 120.200 -0.144 0.000 2.153 285 E HA -0.305 4.045 4.350 -0.000 0.000 0.194 285 E C 2.088 178.631 176.600 -0.094 0.000 0.988 285 E CA 1.033 57.377 56.400 -0.093 0.000 0.811 285 E CB -0.196 29.462 29.700 -0.070 0.000 0.746 285 E HN 0.529 nan 8.360 nan 0.000 0.466 286 Q N 0.601 120.321 119.800 -0.134 0.000 2.030 286 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 286 Q C 2.263 178.177 176.000 -0.144 0.000 0.986 286 Q CA 1.954 57.673 55.803 -0.140 0.000 0.843 286 Q CB -0.320 28.300 28.738 -0.196 0.000 0.904 286 Q HN 0.292 nan 8.270 nan 0.000 0.420 287 G N 0.890 109.580 108.800 -0.184 0.000 2.418 287 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 287 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 287 G C 1.424 176.287 174.900 -0.062 0.000 1.158 287 G CA 0.807 45.822 45.100 -0.140 0.000 0.771 287 G HN 0.322 nan 8.290 nan 0.000 0.545 288 L N 0.644 121.836 121.223 -0.051 0.000 2.093 288 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 288 L C 3.147 180.007 176.870 -0.017 0.000 1.085 288 L CA 1.062 55.890 54.840 -0.020 0.000 0.755 288 L CB -0.499 41.552 42.059 -0.014 0.000 0.904 288 L HN 0.163 nan 8.230 nan 0.000 0.435 289 S N 0.259 115.942 115.700 -0.028 0.000 2.368 289 S HA -0.207 4.263 4.470 -0.000 0.000 0.225 289 S C 1.808 176.398 174.600 -0.017 0.000 1.030 289 S CA 1.801 59.990 58.200 -0.019 0.000 0.999 289 S CB -0.231 62.956 63.200 -0.021 0.000 0.844 289 S HN 0.621 nan 8.310 nan 0.000 0.459 290 E N 1.662 121.845 120.200 -0.027 0.000 2.150 290 E HA 0.012 4.362 4.350 -0.000 0.000 0.193 290 E C 2.040 178.636 176.600 -0.008 0.000 0.985 290 E CA 0.964 57.352 56.400 -0.019 0.000 0.814 290 E CB -0.352 29.330 29.700 -0.029 0.000 0.752 290 E HN 0.447 nan 8.360 nan 0.000 0.466 291 A N 1.490 124.308 122.820 -0.005 0.000 1.969 291 A HA 0.099 4.419 4.320 -0.000 0.000 0.218 291 A C 2.405 179.992 177.584 0.005 0.000 1.169 291 A CA 1.520 53.561 52.037 0.007 0.000 0.635 291 A CB -0.486 18.523 19.000 0.016 0.000 0.810 291 A HN 0.407 nan 8.150 nan 0.000 0.445 292 A N -1.708 121.113 122.820 0.002 0.000 2.081 292 A HA 0.262 4.581 4.320 -0.000 0.000 0.214 292 A C 0.866 178.450 177.584 0.001 0.000 1.158 292 A CA 0.993 53.031 52.037 0.002 0.000 0.724 292 A CB -0.213 18.789 19.000 0.004 0.000 0.826 292 A HN 0.528 nan 8.150 nan 0.000 0.463 293 E N -0.624 119.576 120.200 -0.001 0.000 3.181 293 E HA -0.167 4.182 4.350 -0.000 0.000 0.293 293 E C -0.048 176.552 176.600 0.001 0.000 0.936 293 E CA 0.539 56.939 56.400 -0.000 0.000 0.975 293 E CB -2.262 27.438 29.700 -0.000 0.000 1.496 293 E HN 0.846 nan 8.360 nan 0.000 0.429 294 S N -0.553 115.148 115.700 0.002 0.000 2.596 294 S HA 0.562 5.031 4.470 -0.000 0.000 0.270 294 S C -0.763 173.841 174.600 0.006 0.000 1.155 294 S CA -1.284 56.919 58.200 0.006 0.000 0.827 294 S CB 2.373 65.578 63.200 0.007 0.000 1.130 294 S HN 0.085 nan 8.310 nan 0.000 0.467 295 K N 1.550 121.957 120.400 0.011 0.000 2.378 295 K HA 0.438 4.758 4.320 -0.000 0.000 0.288 295 K C -1.050 175.560 176.600 0.017 0.000 1.057 295 K CA -0.143 56.152 56.287 0.014 0.000 0.971 295 K CB -0.120 32.393 32.500 0.021 0.000 0.975 295 K HN 0.559 nan 8.250 nan 0.000 0.475 296 V N 4.874 124.796 119.914 0.013 0.000 2.394 296 V HA 0.343 4.463 4.120 -0.000 0.000 0.282 296 V C -0.269 175.840 176.094 0.024 0.000 1.031 296 V CA -0.664 61.646 62.300 0.017 0.000 0.881 296 V CB 1.710 33.538 31.823 0.009 0.000 0.982 296 V HN 0.846 nan 8.190 nan 0.000 0.451 297 T N 6.647 121.222 114.554 0.036 0.000 2.809 297 T HA 0.572 4.921 4.350 -0.000 0.000 0.296 297 T C -0.091 174.642 174.700 0.055 0.000 1.015 297 T CA -0.163 61.967 62.100 0.050 0.000 0.954 297 T CB 0.565 69.466 68.868 0.056 0.000 0.950 297 T HN 0.623 nan 8.240 nan 0.000 0.450 298 I N -0.156 120.450 120.570 0.060 0.000 3.062 298 I HA 0.836 5.006 4.170 -0.000 0.000 0.316 298 I C 0.055 176.234 176.117 0.104 0.000 1.041 298 I CA -0.866 60.480 61.300 0.077 0.000 1.069 298 I CB 1.754 39.798 38.000 0.073 0.000 1.300 298 I HN 0.440 nan 8.210 nan 0.000 0.518 299 S N 2.512 118.283 115.700 0.118 0.000 2.474 299 S HA 0.582 5.051 4.470 -0.000 0.000 0.321 299 S C -1.149 173.553 174.600 0.170 0.000 1.080 299 S CA -0.472 57.798 58.200 0.117 0.000 1.106 299 S CB 0.287 63.534 63.200 0.079 0.000 0.984 299 S HN 0.490 nan 8.310 nan 0.000 0.464 300 F N 4.230 124.166 119.950 -0.025 0.000 2.507 300 F HA 0.580 5.107 4.527 -0.000 0.000 0.328 300 F C -0.647 175.069 175.800 -0.139 0.000 1.136 300 F CA -0.240 57.707 58.000 -0.088 0.000 0.930 300 F CB 1.926 40.856 39.000 -0.116 0.000 1.166 300 F HN 0.427 nan 8.300 nan 0.000 0.436 301 T N 8.177 122.247 114.554 -0.807 0.000 2.892 301 T HA 0.383 4.733 4.350 -0.000 0.000 0.311 301 T C -2.871 171.248 174.700 -0.970 0.000 1.033 301 T CA -1.191 60.473 62.100 -0.727 0.000 0.991 301 T CB 1.550 70.219 68.868 -0.330 0.000 0.981 301 T HN 0.331 nan 8.240 nan 0.000 0.457 302 P HA 0.376 nan 4.420 nan 0.000 0.279 302 P C -0.976 176.015 177.300 -0.515 0.000 1.252 302 P CA -0.778 61.699 63.100 -1.038 0.000 0.811 302 P CB 1.121 31.960 31.700 -1.435 0.000 1.035 303 N N 1.194 119.837 118.700 -0.094 0.000 2.310 303 N HA 0.251 4.991 4.740 -0.000 0.000 0.292 303 N C -1.185 174.449 175.510 0.206 0.000 1.049 303 N CA -0.532 52.565 53.050 0.079 0.000 0.849 303 N CB 1.895 40.375 38.487 -0.012 0.000 1.532 303 N HN 0.263 nan 8.380 nan 0.000 0.479 304 L N 3.775 125.008 121.223 0.017 0.000 2.278 304 L HA 0.422 4.762 4.340 -0.000 0.000 0.287 304 L C -0.510 176.260 176.870 -0.166 0.000 1.072 304 L CA -0.277 54.465 54.840 -0.163 0.000 0.819 304 L CB 0.130 41.874 42.059 -0.524 0.000 1.176 304 L HN 0.409 nan 8.230 nan 0.000 0.435 305 I N 3.937 124.473 120.570 -0.058 0.000 2.488 305 I HA 0.165 4.335 4.170 -0.000 0.000 0.299 305 I C 0.490 176.578 176.117 -0.047 0.000 0.984 305 I CA -0.734 60.540 61.300 -0.043 0.000 1.250 305 I CB 1.238 39.230 38.000 -0.012 0.000 1.389 305 I HN 0.698 nan 8.210 nan 0.000 0.488 306 C N 5.696 124.969 119.300 -0.045 0.000 3.025 306 C HA 0.572 5.032 4.460 -0.000 0.000 0.547 306 C C 0.190 175.155 174.990 -0.042 0.000 1.058 306 C CA -0.747 58.235 59.018 -0.060 0.000 1.164 306 C CB -2.288 25.406 27.740 -0.077 0.000 1.405 306 C HN 0.736 nan 8.230 nan 0.000 0.610 307 M N -0.766 118.816 119.600 -0.030 0.000 2.534 307 M HA 0.485 4.965 4.480 -0.000 0.000 0.280 307 M C -0.297 175.991 176.300 -0.021 0.000 1.217 307 M CA -0.626 54.666 55.300 -0.014 0.000 0.893 307 M CB 1.519 34.114 32.600 -0.008 0.000 1.730 307 M HN 0.045 nan 8.290 nan 0.000 0.483 308 K N 1.005 121.392 120.400 -0.023 0.000 1.980 308 K HA 0.169 4.489 4.320 -0.000 0.000 0.208 308 K C 0.416 176.973 176.600 -0.071 0.000 1.043 308 K CA 1.272 57.526 56.287 -0.055 0.000 0.938 308 K CB 0.135 32.590 32.500 -0.074 0.000 0.724 308 K HN 0.604 nan 8.250 nan 0.000 0.438 309 R N -0.463 120.001 120.500 -0.060 0.000 2.720 309 R HA 0.493 4.832 4.340 -0.000 0.000 0.272 309 R C -0.516 175.762 176.300 -0.036 0.000 0.991 309 R CA -0.371 55.693 56.100 -0.059 0.000 1.010 309 R CB 1.916 32.179 30.300 -0.062 0.000 1.141 309 R HN 0.367 nan 8.270 nan 0.000 0.494 310 G N 1.072 109.849 108.800 -0.040 0.000 2.697 310 G HA2 0.088 4.047 3.960 -0.000 0.000 0.684 310 G HA3 0.088 4.047 3.960 -0.000 0.000 0.684 310 G C -1.211 173.673 174.900 -0.027 0.000 1.274 310 G CA -0.765 44.318 45.100 -0.029 0.000 0.806 310 G HN 0.551 nan 8.290 nan 0.000 0.644 311 M N 1.553 121.142 119.600 -0.018 0.000 2.365 311 M HA 0.730 5.210 4.480 -0.000 0.000 0.287 311 M C -1.346 174.978 176.300 0.040 0.000 1.154 311 M CA -0.750 54.551 55.300 0.001 0.000 0.941 311 M CB 2.108 34.674 32.600 -0.056 0.000 1.704 311 M HN 0.860 nan 8.290 nan 0.000 0.479 312 Q N 3.028 122.877 119.800 0.081 0.000 2.274 312 Q HA 0.569 4.909 4.340 -0.000 0.000 0.268 312 Q C -1.898 174.172 176.000 0.118 0.000 1.015 312 Q CA -0.431 55.421 55.803 0.082 0.000 0.775 312 Q CB 2.318 31.085 28.738 0.048 0.000 1.256 312 Q HN 0.809 nan 8.270 nan 0.000 0.442 313 S N 2.225 117.996 115.700 0.118 0.000 2.454 313 S HA 0.536 5.006 4.470 -0.000 0.000 0.306 313 S C -0.916 173.702 174.600 0.030 0.000 1.100 313 S CA -0.395 57.877 58.200 0.120 0.000 1.087 313 S CB 1.768 65.077 63.200 0.182 0.000 1.019 313 S HN 0.590 nan 8.310 nan 0.000 0.480 314 T N 4.096 118.625 114.554 -0.041 0.000 2.779 314 T HA 0.489 4.839 4.350 -0.000 0.000 0.280 314 T C -0.448 174.042 174.700 -0.351 0.000 0.987 314 T CA -0.406 61.552 62.100 -0.236 0.000 0.966 314 T CB 0.618 69.294 68.868 -0.320 0.000 0.933 314 T HN 0.432 nan 8.240 nan 0.000 0.442 315 M N 3.774 123.152 119.600 -0.370 0.000 2.125 315 M HA 0.460 4.940 4.480 -0.000 0.000 0.321 315 M C -1.191 174.918 176.300 -0.317 0.000 0.983 315 M CA -0.491 54.673 55.300 -0.228 0.000 0.934 315 M CB 0.954 33.529 32.600 -0.042 0.000 1.542 315 M HN 0.481 nan 8.290 nan 0.000 0.424 316 F N 4.038 124.028 119.950 0.067 0.000 2.350 316 F HA 0.535 5.062 4.527 -0.000 0.000 0.365 316 F C 0.258 176.092 175.800 0.056 0.000 1.122 316 F CA -0.964 57.072 58.000 0.060 0.000 1.139 316 F CB 0.460 39.485 39.000 0.042 0.000 1.220 316 F HN 0.312 nan 8.300 nan 0.000 0.499 317 V N -0.383 119.638 119.914 0.177 0.000 2.919 317 V HA 0.637 4.756 4.120 -0.000 0.000 0.316 317 V C -0.521 175.638 176.094 0.108 0.000 1.077 317 V CA -1.099 61.276 62.300 0.125 0.000 0.977 317 V CB 2.020 33.895 31.823 0.086 0.000 1.039 317 V HN 0.618 nan 8.190 nan 0.000 0.441 318 E N 3.023 123.273 120.200 0.082 0.000 2.175 318 E HA 0.534 4.884 4.350 -0.000 0.000 0.278 318 E C -0.790 175.841 176.600 0.051 0.000 0.969 318 E CA -0.542 55.897 56.400 0.065 0.000 0.796 318 E CB 1.927 31.658 29.700 0.053 0.000 1.104 318 E HN 0.665 nan 8.360 nan 0.000 0.395 319 M N 1.688 121.316 119.600 0.047 0.000 2.291 319 M HA 0.380 4.860 4.480 -0.000 0.000 0.324 319 M C 0.369 176.683 176.300 0.023 0.000 1.148 319 M CA -0.515 54.806 55.300 0.035 0.000 1.104 319 M CB 1.059 33.681 32.600 0.037 0.000 1.483 319 M HN 0.577 nan 8.290 nan 0.000 0.467 320 A N 1.852 124.680 122.820 0.013 0.000 2.366 320 A HA 0.428 4.747 4.320 -0.000 0.000 0.250 320 A C -2.381 175.207 177.584 0.008 0.000 1.099 320 A CA -1.105 50.936 52.037 0.006 0.000 0.794 320 A CB -0.922 18.075 19.000 -0.006 0.000 1.056 320 A HN 0.475 nan 8.150 nan 0.000 0.499 321 P HA 0.261 nan 4.420 nan 0.000 0.264 321 P C 0.916 178.219 177.300 0.005 0.000 1.193 321 P CA 1.837 64.941 63.100 0.007 0.000 0.763 321 P CB 0.532 32.235 31.700 0.005 0.000 0.810 322 G N 1.351 110.156 108.800 0.008 0.000 2.189 322 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.267 322 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.267 322 G C 0.185 175.091 174.900 0.009 0.000 0.975 322 G CA -0.000 45.105 45.100 0.008 0.000 0.644 322 G HN 0.530 nan 8.290 nan 0.000 0.537 323 V N 1.730 121.651 119.914 0.010 0.000 2.567 323 V HA 0.706 4.826 4.120 -0.000 0.000 0.289 323 V C 1.000 177.108 176.094 0.022 0.000 1.049 323 V CA 0.301 62.609 62.300 0.013 0.000 0.969 323 V CB 1.549 33.376 31.823 0.007 0.000 0.995 323 V HN 0.738 nan 8.190 nan 0.000 0.471 324 T N 1.317 115.887 114.554 0.027 0.000 2.938 324 T HA 0.658 5.008 4.350 -0.000 0.000 0.285 324 T C 1.099 175.825 174.700 0.043 0.000 1.028 324 T CA -0.026 62.094 62.100 0.033 0.000 1.005 324 T CB 1.856 70.740 68.868 0.027 0.000 1.157 324 T HN 0.688 nan 8.240 nan 0.000 0.550 325 A N 0.891 123.739 122.820 0.047 0.000 1.933 325 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 325 A C 2.207 179.829 177.584 0.063 0.000 1.175 325 A CA 2.018 54.088 52.037 0.055 0.000 0.628 325 A CB -1.482 17.550 19.000 0.054 0.000 0.814 325 A HN 0.915 nan 8.150 nan 0.000 0.444 326 N N 0.332 119.056 118.700 0.041 0.000 2.166 326 N HA -0.162 4.577 4.740 -0.000 0.000 0.186 326 N C 1.161 176.742 175.510 0.119 0.000 1.019 326 N CA 1.793 54.878 53.050 0.058 0.000 0.856 326 N CB -0.272 38.220 38.487 0.008 0.000 0.993 326 N HN 0.407 nan 8.380 nan 0.000 0.426 327 D N 0.146 120.594 120.400 0.080 0.000 2.123 327 D HA -0.134 4.506 4.640 -0.000 0.000 0.196 327 D C 1.981 178.342 176.300 0.101 0.000 0.992 327 D CA 0.848 54.894 54.000 0.076 0.000 0.833 327 D CB -0.261 40.564 40.800 0.042 0.000 0.954 327 D HN 0.369 nan 8.370 nan 0.000 0.455 328 L N -0.330 120.952 121.223 0.099 0.000 2.046 328 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 328 L C 2.532 179.476 176.870 0.123 0.000 1.077 328 L CA 1.017 55.921 54.840 0.107 0.000 0.747 328 L CB -0.674 41.438 42.059 0.088 0.000 0.896 328 L HN 0.046 nan 8.230 nan 0.000 0.432 329 Y N 1.150 121.454 120.300 0.007 0.000 2.097 329 Y HA -0.309 4.241 4.550 -0.000 0.000 0.282 329 Y C 2.872 178.772 175.900 0.000 0.000 1.152 329 Y CA 1.713 59.800 58.100 -0.021 0.000 1.136 329 Y CB -0.113 38.309 38.460 -0.063 0.000 0.975 329 Y HN 0.163 nan 8.280 nan 0.000 0.498 330 Q N -0.922 118.961 119.800 0.139 0.000 2.124 330 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 330 Q C 2.172 178.164 176.000 -0.014 0.000 0.977 330 Q CA 2.032 57.867 55.803 0.054 0.000 0.850 330 Q CB -0.836 27.967 28.738 0.108 0.000 0.901 330 Q HN 0.681 nan 8.270 nan 0.000 0.429 331 H N 0.527 119.563 119.070 -0.056 0.000 2.357 331 H HA 0.038 4.594 4.556 -0.000 0.000 0.301 331 H C 1.959 177.212 175.328 -0.125 0.000 1.082 331 H CA 1.188 57.190 56.048 -0.076 0.000 1.342 331 H CB -0.098 29.635 29.762 -0.049 0.000 1.389 331 H HN 0.091 nan 8.280 nan 0.000 0.511 332 L N 0.120 121.257 121.223 -0.144 0.000 2.093 332 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 332 L C 2.630 179.369 176.870 -0.218 0.000 1.085 332 L CA 1.548 56.289 54.840 -0.165 0.000 0.755 332 L CB -0.404 41.627 42.059 -0.047 0.000 0.904 332 L HN 0.278 nan 8.230 nan 0.000 0.435 333 K N 0.039 120.257 120.400 -0.302 0.000 2.032 333 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 333 K C 2.227 178.708 176.600 -0.198 0.000 1.048 333 K CA 1.844 57.963 56.287 -0.280 0.000 0.927 333 K CB 0.036 32.340 32.500 -0.327 0.000 0.712 333 K HN 0.140 nan 8.250 nan 0.000 0.441 334 S N 0.056 115.622 115.700 -0.222 0.000 2.368 334 S HA -0.095 4.374 4.470 -0.000 0.000 0.224 334 S C 1.859 176.286 174.600 -0.289 0.000 1.029 334 S CA 1.695 59.769 58.200 -0.210 0.000 0.988 334 S CB -0.304 62.783 63.200 -0.188 0.000 0.838 334 S HN 0.442 nan 8.310 nan 0.000 0.462 335 T N 0.636 114.905 114.554 -0.475 0.000 2.788 335 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 335 T C 0.773 175.095 174.700 -0.631 0.000 1.044 335 T CA 1.249 62.958 62.100 -0.651 0.000 1.139 335 T CB -0.269 68.009 68.868 -0.983 0.000 0.867 335 T HN 0.472 nan 8.240 nan 0.000 0.454 336 Y N 1.004 121.224 120.300 -0.134 0.000 2.584 336 Y HA 0.260 4.810 4.550 0.000 0.000 0.254 336 Y C 1.939 177.789 175.900 -0.085 0.000 1.177 336 Y CA -1.211 56.837 58.100 -0.086 0.000 1.216 336 Y CB -0.334 38.085 38.460 -0.068 0.000 1.172 336 Y HN 0.407 nan 8.280 nan 0.000 0.529 337 E N -0.652 119.543 120.200 -0.007 0.000 2.118 337 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 337 E C 1.988 178.581 176.600 -0.012 0.000 0.992 337 E CA 1.476 57.861 56.400 -0.026 0.000 0.804 337 E CB -0.443 29.224 29.700 -0.056 0.000 0.741 337 E HN 0.402 nan 8.360 nan 0.000 0.458 338 G N 0.698 109.496 108.800 -0.003 0.000 3.042 338 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.212 338 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.212 338 G C 0.102 175.012 174.900 0.017 0.000 1.166 338 G CA -0.370 44.728 45.100 -0.003 0.000 0.767 338 G HN -0.007 nan 8.290 nan 0.000 0.546 339 E N 0.569 120.806 120.200 0.062 0.000 2.167 339 E HA 0.118 4.468 4.350 -0.000 0.000 0.284 339 E C 0.662 177.265 176.600 0.006 0.000 1.016 339 E CA -0.312 56.136 56.400 0.079 0.000 0.817 339 E CB 2.017 31.842 29.700 0.208 0.000 1.080 339 E HN 0.499 nan 8.360 nan 0.000 0.397 340 E N 2.704 122.841 120.200 -0.105 0.000 2.106 340 E HA -0.146 4.203 4.350 -0.000 0.000 0.192 340 E C 0.328 176.799 176.600 -0.216 0.000 0.984 340 E CA 1.060 57.300 56.400 -0.267 0.000 0.806 340 E CB 0.107 29.466 29.700 -0.567 0.000 0.750 340 E HN 0.356 nan 8.360 nan 0.000 0.458 341 F N 0.268 120.323 119.950 0.175 0.000 2.727 341 F HA 0.213 4.740 4.527 -0.000 0.000 0.302 341 F C -0.120 175.795 175.800 0.192 0.000 1.097 341 F CA -0.100 58.038 58.000 0.230 0.000 1.330 341 F CB 1.106 40.139 39.000 0.054 0.000 1.084 341 F HN -0.191 nan 8.300 nan 0.000 0.578 342 V N 1.055 121.081 119.914 0.187 0.000 2.380 342 V HA 0.308 4.428 4.120 -0.000 0.000 0.286 342 V C -0.272 175.821 176.094 -0.001 0.000 1.015 342 V CA -1.127 61.167 62.300 -0.009 0.000 0.834 342 V CB 1.660 33.221 31.823 -0.437 0.000 1.009 342 V HN -0.020 nan 8.190 nan 0.000 0.428 343 K N 3.792 124.232 120.400 0.067 0.000 2.270 343 K HA 0.672 4.992 4.320 -0.000 0.000 0.255 343 K C -1.340 175.208 176.600 -0.088 0.000 0.936 343 K CA -0.918 55.338 56.287 -0.052 0.000 0.809 343 K CB 2.004 34.377 32.500 -0.213 0.000 1.131 343 K HN 0.515 nan 8.250 nan 0.000 0.427 344 L N 6.089 127.243 121.223 -0.116 0.000 2.257 344 L HA 0.326 4.665 4.340 -0.000 0.000 0.290 344 L C -0.691 176.112 176.870 -0.111 0.000 1.044 344 L CA -0.252 54.512 54.840 -0.128 0.000 0.810 344 L CB 0.628 42.534 42.059 -0.255 0.000 1.193 344 L HN 0.606 nan 8.230 nan 0.000 0.425 345 L N 4.270 125.451 121.223 -0.070 0.000 2.473 345 L HA 0.150 4.489 4.340 -0.000 0.000 0.268 345 L C 0.615 177.523 176.870 0.063 0.000 1.215 345 L CA -0.035 54.760 54.840 -0.075 0.000 0.823 345 L CB 0.118 42.147 42.059 -0.050 0.000 1.099 345 L HN 0.694 nan 8.230 nan 0.000 0.483 346 N N 0.288 118.990 118.700 0.004 0.000 2.513 346 N HA 0.303 5.043 4.740 -0.000 0.000 0.274 346 N C 0.694 176.184 175.510 -0.034 0.000 1.189 346 N CA 0.265 53.331 53.050 0.027 0.000 0.975 346 N CB 1.056 39.531 38.487 -0.020 0.000 1.157 346 N HN 0.847 nan 8.380 nan 0.000 0.465 347 G N 0.945 109.676 108.800 -0.113 0.000 2.672 347 G HA2 -0.378 3.581 3.960 -0.000 0.000 0.324 347 G HA3 -0.378 3.581 3.960 -0.000 0.000 0.324 347 G C 0.396 175.193 174.900 -0.171 0.000 1.286 347 G CA 0.735 45.739 45.100 -0.161 0.000 1.004 347 G HN 0.752 nan 8.290 nan 0.000 0.548 348 S N -0.687 114.994 115.700 -0.031 0.000 2.588 348 S HA 0.598 5.068 4.470 -0.000 0.000 0.245 348 S C 0.464 175.227 174.600 0.272 0.000 1.021 348 S CA 0.797 59.070 58.200 0.122 0.000 1.006 348 S CB 0.516 63.834 63.200 0.197 0.000 0.830 348 S HN 1.019 nan 8.310 nan 0.000 0.468 349 S N 1.958 117.747 115.700 0.147 0.000 2.549 349 S HA 0.281 4.751 4.470 -0.000 0.000 0.286 349 S C 0.236 175.014 174.600 0.297 0.000 1.314 349 S CA -0.407 57.890 58.200 0.163 0.000 1.062 349 S CB 0.787 64.024 63.200 0.062 0.000 0.865 349 S HN 0.410 nan 8.310 nan 0.000 0.498 350 V N 5.921 126.023 119.914 0.312 0.000 2.465 350 V HA 0.279 4.399 4.120 -0.000 0.000 0.279 350 V C -2.176 174.159 176.094 0.401 0.000 1.045 350 V CA -1.974 60.546 62.300 0.367 0.000 0.938 350 V CB 0.863 32.806 31.823 0.200 0.000 0.986 350 V HN 0.637 nan 8.190 nan 0.000 0.467 351 P HA 0.255 nan 4.420 nan 0.000 0.276 351 P C -0.563 176.953 177.300 0.360 0.000 1.243 351 P CA 0.079 63.404 63.100 0.374 0.000 0.768 351 P CB 0.140 32.027 31.700 0.311 0.000 0.856 352 H N 0.772 119.900 119.070 0.096 0.000 2.458 352 H HA 0.125 4.680 4.556 -0.000 0.000 0.330 352 H C 1.330 176.588 175.328 -0.117 0.000 1.111 352 H CA -0.409 55.556 56.048 -0.138 0.000 1.245 352 H CB 1.528 30.930 29.762 -0.600 0.000 1.456 352 H HN 0.412 nan 8.280 nan 0.000 0.488 353 T N 0.210 114.770 114.554 0.010 0.000 2.833 353 T HA -0.210 4.140 4.350 -0.000 0.000 0.269 353 T C 1.862 176.546 174.700 -0.026 0.000 1.054 353 T CA 0.947 63.042 62.100 -0.008 0.000 1.135 353 T CB -0.086 68.775 68.868 -0.011 0.000 0.869 353 T HN 0.673 nan 8.240 nan 0.000 0.466 354 R N 0.775 121.238 120.500 -0.062 0.000 2.152 354 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 354 R C 1.784 178.072 176.300 -0.021 0.000 1.117 354 R CA 1.693 57.777 56.100 -0.026 0.000 0.981 354 R CB -0.995 29.291 30.300 -0.023 0.000 0.870 354 R HN 0.594 nan 8.270 nan 0.000 0.451 355 H N 0.213 119.245 119.070 -0.063 0.000 2.547 355 H HA 0.056 4.612 4.556 -0.000 0.000 0.266 355 H C 1.282 176.534 175.328 -0.127 0.000 0.988 355 H CA 0.481 56.461 56.048 -0.113 0.000 1.147 355 H CB 0.711 30.438 29.762 -0.058 0.000 1.365 355 H HN 0.261 nan 8.280 nan 0.000 0.589 356 V N -3.517 116.357 119.914 -0.068 0.000 3.398 356 V HA 0.191 4.311 4.120 -0.000 0.000 0.298 356 V C 0.599 176.666 176.094 -0.043 0.000 1.496 356 V CA -0.432 61.757 62.300 -0.184 0.000 1.044 356 V CB -0.051 31.539 31.823 -0.389 0.000 0.880 356 V HN -0.088 nan 8.190 nan 0.000 0.443 357 V N 3.358 123.277 119.914 0.008 0.000 2.584 357 V HA 0.390 4.509 4.120 -0.000 0.000 0.303 357 V C 1.781 177.893 176.094 0.029 0.000 1.035 357 V CA 1.992 64.302 62.300 0.018 0.000 1.172 357 V CB -0.129 31.723 31.823 0.049 0.000 0.896 357 V HN 1.115 nan 8.190 nan 0.000 0.486 358 G N 3.796 112.597 108.800 0.002 0.000 2.159 358 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.256 358 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.256 358 G C 0.237 175.158 174.900 0.035 0.000 0.977 358 G CA 0.441 45.549 45.100 0.013 0.000 0.652 358 G HN 1.417 nan 8.290 nan 0.000 0.531 359 S N -1.447 114.258 115.700 0.008 0.000 2.677 359 S HA 0.669 5.138 4.470 -0.000 0.000 0.304 359 S C 0.191 174.706 174.600 -0.142 0.000 1.108 359 S CA -0.012 58.167 58.200 -0.035 0.000 0.944 359 S CB 1.926 65.169 63.200 0.073 0.000 1.127 359 S HN 0.326 nan 8.310 nan 0.000 0.511 360 N N -0.480 118.037 118.700 -0.305 0.000 2.295 360 N HA 0.258 4.997 4.740 -0.000 0.000 0.221 360 N C -1.341 174.031 175.510 -0.230 0.000 1.129 360 N CA -0.246 52.576 53.050 -0.379 0.000 0.836 360 N CB -0.336 37.715 38.487 -0.725 0.000 1.040 360 N HN 0.557 nan 8.380 nan 0.000 0.494 361 Y N -0.544 119.763 120.300 0.012 0.000 2.316 361 Y HA 0.394 4.943 4.550 -0.000 0.000 0.324 361 Y C 0.448 176.294 175.900 -0.090 0.000 1.267 361 Y CA -1.428 56.698 58.100 0.044 0.000 1.311 361 Y CB 0.877 39.289 38.460 -0.079 0.000 1.267 361 Y HN -0.035 nan 8.280 nan 0.000 0.516 362 C N 4.589 124.028 119.300 0.232 0.000 2.383 362 C HA 0.651 5.111 4.460 -0.000 0.000 0.330 362 C C -1.531 173.651 174.990 0.319 0.000 1.168 362 C CA -1.005 58.089 59.018 0.125 0.000 1.374 362 C CB -1.567 26.209 27.740 0.060 0.000 2.014 362 C HN 0.523 nan 8.230 nan 0.000 0.439 363 F N 6.782 126.761 119.950 0.049 0.000 2.421 363 F HA 0.771 5.298 4.527 -0.000 0.000 0.337 363 F C 0.416 176.235 175.800 0.031 0.000 1.105 363 F CA -1.175 56.838 58.000 0.021 0.000 1.049 363 F CB 1.584 40.605 39.000 0.036 0.000 1.139 363 F HN 0.727 nan 8.300 nan 0.000 0.479 364 M N 2.173 121.884 119.600 0.185 0.000 2.622 364 M HA 0.667 5.146 4.480 -0.000 0.000 0.276 364 M C -1.660 174.686 176.300 0.076 0.000 1.265 364 M CA -0.772 54.602 55.300 0.123 0.000 0.850 364 M CB 3.233 35.876 32.600 0.073 0.000 1.720 364 M HN 0.389 nan 8.290 nan 0.000 0.465 365 N N -0.120 118.619 118.700 0.065 0.000 2.859 365 N HA 0.685 5.425 4.740 -0.000 0.000 0.250 365 N C -2.337 173.054 175.510 -0.198 0.000 1.341 365 N CA -0.458 52.554 53.050 -0.063 0.000 0.881 365 N CB 3.095 41.491 38.487 -0.151 0.000 1.516 365 N HN 0.764 nan 8.380 nan 0.000 0.503 366 V N 2.000 121.704 119.914 -0.350 0.000 2.656 366 V HA 0.800 4.919 4.120 -0.000 0.000 0.307 366 V C -1.415 174.349 176.094 -0.550 0.000 1.051 366 V CA -0.356 61.790 62.300 -0.258 0.000 0.893 366 V CB 0.917 32.739 31.823 -0.002 0.000 0.999 366 V HN 0.533 nan 8.190 nan 0.000 0.426 367 F N 2.462 122.448 119.950 0.059 0.000 2.593 367 F HA 0.603 5.130 4.527 -0.000 0.000 0.320 367 F C 0.354 176.181 175.800 0.045 0.000 1.060 367 F CA -0.897 57.126 58.000 0.040 0.000 0.940 367 F CB 1.451 40.472 39.000 0.035 0.000 1.268 367 F HN 0.436 nan 8.300 nan 0.000 0.475 368 E N 0.987 121.326 120.200 0.231 0.000 2.373 368 E HA 0.050 4.400 4.350 -0.000 0.000 0.267 368 E C -0.897 175.799 176.600 0.160 0.000 1.032 368 E CA -0.258 56.232 56.400 0.150 0.000 0.889 368 E CB 0.742 30.504 29.700 0.103 0.000 0.984 368 E HN 0.428 nan 8.360 nan 0.000 0.425 369 D N 1.612 122.093 120.400 0.135 0.000 2.253 369 D HA 0.047 4.687 4.640 -0.000 0.000 0.249 369 D C 0.744 177.097 176.300 0.089 0.000 1.049 369 D CA -0.252 53.828 54.000 0.133 0.000 0.929 369 D CB 1.147 42.036 40.800 0.148 0.000 1.176 369 D HN 0.382 nan 8.370 nan 0.000 0.437 370 R N 2.420 122.963 120.500 0.071 0.000 2.120 370 R HA 0.006 4.346 4.340 -0.000 0.000 0.234 370 R C 0.591 176.914 176.300 0.039 0.000 1.123 370 R CA 0.673 56.801 56.100 0.045 0.000 0.975 370 R CB 0.041 30.359 30.300 0.030 0.000 0.866 370 R HN 0.497 nan 8.270 nan 0.000 0.446 371 I N 3.185 123.781 120.570 0.042 0.000 2.416 371 I HA 0.149 4.318 4.170 -0.000 0.000 0.288 371 I C -2.032 174.109 176.117 0.041 0.000 1.051 371 I CA -2.281 59.039 61.300 0.034 0.000 1.375 371 I CB 1.169 39.186 38.000 0.029 0.000 1.407 371 I HN -0.027 nan 8.210 nan 0.000 0.516 372 P HA -0.006 nan 4.420 nan 0.000 0.264 372 P C 0.809 178.130 177.300 0.035 0.000 1.183 372 P CA 0.708 63.827 63.100 0.032 0.000 0.763 372 P CB 0.530 32.244 31.700 0.023 0.000 0.807 373 G N 1.768 110.591 108.800 0.038 0.000 2.179 373 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 373 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 373 G C 0.291 175.222 174.900 0.051 0.000 0.977 373 G CA -0.199 44.925 45.100 0.039 0.000 0.641 373 G HN 0.573 nan 8.290 nan 0.000 0.533 374 R N 0.101 120.639 120.500 0.064 0.000 2.787 374 R HA 0.807 5.146 4.340 -0.000 0.000 0.271 374 R C -0.036 176.326 176.300 0.104 0.000 0.993 374 R CA 0.111 56.264 56.100 0.087 0.000 0.993 374 R CB 1.796 32.154 30.300 0.098 0.000 1.155 374 R HN 0.614 nan 8.270 nan 0.000 0.486 375 A N 2.087 124.981 122.820 0.123 0.000 2.515 375 A HA 0.679 4.999 4.320 -0.000 0.000 0.296 375 A C -1.087 176.589 177.584 0.153 0.000 1.094 375 A CA -0.724 51.391 52.037 0.131 0.000 0.718 375 A CB 1.306 20.367 19.000 0.101 0.000 1.307 375 A HN 0.612 nan 8.150 nan 0.000 0.408 376 I N 1.493 122.165 120.570 0.171 0.000 2.418 376 I HA 0.406 4.576 4.170 -0.000 0.000 0.287 376 I C -1.000 175.207 176.117 0.150 0.000 1.008 376 I CA -0.204 61.167 61.300 0.119 0.000 1.104 376 I CB 1.571 39.675 38.000 0.173 0.000 1.264 376 I HN 0.451 nan 8.210 nan 0.000 0.438 377 I N 7.102 127.683 120.570 0.018 0.000 2.406 377 I HA 0.481 4.651 4.170 -0.000 0.000 0.290 377 I C -0.476 175.665 176.117 0.040 0.000 0.999 377 I CA -0.520 60.817 61.300 0.061 0.000 1.124 377 I CB 1.882 39.904 38.000 0.036 0.000 1.289 377 I HN 0.375 nan 8.210 nan 0.000 0.441 378 I N 4.800 125.457 120.570 0.145 0.000 2.406 378 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 378 I C -0.233 175.962 176.117 0.129 0.000 0.999 378 I CA -0.314 61.063 61.300 0.129 0.000 1.124 378 I CB 2.053 40.180 38.000 0.210 0.000 1.289 378 I HN 0.482 nan 8.210 nan 0.000 0.441 379 S N 6.214 121.973 115.700 0.099 0.000 2.571 379 S HA 0.782 5.252 4.470 -0.000 0.000 0.284 379 S C -0.939 173.718 174.600 0.095 0.000 1.128 379 S CA -0.540 57.721 58.200 0.100 0.000 0.970 379 S CB 1.499 64.745 63.200 0.077 0.000 1.039 379 S HN 0.482 nan 8.310 nan 0.000 0.485 380 V N 3.877 123.850 119.914 0.100 0.000 2.914 380 V HA 0.935 5.054 4.120 -0.000 0.000 0.314 380 V C -0.585 175.518 176.094 0.015 0.000 1.084 380 V CA -0.875 61.462 62.300 0.061 0.000 0.963 380 V CB 1.263 33.126 31.823 0.067 0.000 1.025 380 V HN 1.053 nan 8.190 nan 0.000 0.432 381 I N -0.844 119.717 120.570 -0.015 0.000 3.263 381 I HA 0.646 4.816 4.170 -0.000 0.000 0.314 381 I C -1.546 174.536 176.117 -0.057 0.000 1.269 381 I CA -0.667 60.603 61.300 -0.049 0.000 0.942 381 I CB 2.296 40.275 38.000 -0.036 0.000 1.305 381 I HN 0.668 nan 8.210 nan 0.000 0.474 382 D N 2.699 123.058 120.400 -0.069 0.000 2.313 382 D HA 0.130 4.770 4.640 -0.000 0.000 0.239 382 D C 0.952 177.210 176.300 -0.069 0.000 1.142 382 D CA -0.246 53.715 54.000 -0.064 0.000 0.847 382 D CB 0.946 41.708 40.800 -0.064 0.000 1.082 382 D HN 0.700 nan 8.370 nan 0.000 0.480 383 N N 4.613 123.270 118.700 -0.070 0.000 2.258 383 N HA -0.201 4.539 4.740 -0.000 0.000 0.187 383 N C 1.527 177.001 175.510 -0.061 0.000 1.012 383 N CA 0.883 53.886 53.050 -0.079 0.000 0.870 383 N CB -0.168 38.261 38.487 -0.096 0.000 0.977 383 N HN 0.510 nan 8.380 nan 0.000 0.434 384 L N -0.083 121.104 121.223 -0.061 0.000 2.446 384 L HA 0.096 4.436 4.340 -0.000 0.000 0.219 384 L C 1.761 178.591 176.870 -0.068 0.000 1.116 384 L CA 0.073 54.881 54.840 -0.052 0.000 0.844 384 L CB 0.168 42.190 42.059 -0.062 0.000 0.970 384 L HN -0.004 nan 8.230 nan 0.000 0.457 385 V N -0.892 118.972 119.914 -0.084 0.000 3.263 385 V HA -0.000 4.120 4.120 -0.000 0.000 0.208 385 V C 1.950 177.962 176.094 -0.135 0.000 1.184 385 V CA 0.387 62.620 62.300 -0.112 0.000 1.341 385 V CB -0.308 31.445 31.823 -0.115 0.000 1.238 385 V HN 0.088 nan 8.190 nan 0.000 0.504 386 K N 1.690 122.002 120.400 -0.146 0.000 2.280 386 K HA -0.069 4.251 4.320 -0.000 0.000 0.202 386 K C 1.671 178.207 176.600 -0.108 0.000 1.047 386 K CA 1.596 57.793 56.287 -0.150 0.000 0.942 386 K CB -0.912 31.515 32.500 -0.122 0.000 0.739 386 K HN 0.522 nan 8.250 nan 0.000 0.457 387 G N -1.785 106.962 108.800 -0.089 0.000 2.813 387 G HA2 0.294 4.253 3.960 -0.000 0.000 0.209 387 G HA3 0.294 4.253 3.960 -0.000 0.000 0.209 387 G C 0.633 175.496 174.900 -0.062 0.000 1.150 387 G CA 0.570 45.626 45.100 -0.072 0.000 0.785 387 G HN 0.471 nan 8.290 nan 0.000 0.535 388 A N -0.637 122.141 122.820 -0.071 0.000 1.560 388 A HA 0.484 4.803 4.320 -0.000 0.000 0.162 388 A C 1.943 179.477 177.584 -0.083 0.000 1.499 388 A CA 0.990 52.995 52.037 -0.054 0.000 2.670 388 A CB -0.874 18.115 19.000 -0.020 0.000 2.896 388 A HN 0.033 nan 8.150 nan 0.000 1.269 389 S N 0.735 116.377 115.700 -0.098 0.000 2.383 389 S HA -0.070 4.399 4.470 -0.000 0.000 0.229 389 S C 1.899 176.388 174.600 -0.184 0.000 1.030 389 S CA 1.857 59.958 58.200 -0.165 0.000 1.002 389 S CB -0.627 62.471 63.200 -0.170 0.000 0.829 389 S HN 1.021 nan 8.310 nan 0.000 0.467 390 G N 0.792 109.493 108.800 -0.165 0.000 2.421 390 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.216 390 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.216 390 G C 1.273 176.048 174.900 -0.209 0.000 1.171 390 G CA 0.984 45.961 45.100 -0.206 0.000 0.775 390 G HN 0.536 nan 8.290 nan 0.000 0.543 391 Q N 0.071 119.767 119.800 -0.175 0.000 2.167 391 Q HA 0.091 4.431 4.340 -0.000 0.000 0.202 391 Q C 2.733 178.688 176.000 -0.075 0.000 0.970 391 Q CA 1.381 57.098 55.803 -0.143 0.000 0.855 391 Q CB -0.286 28.375 28.738 -0.128 0.000 0.911 391 Q HN 0.413 nan 8.270 nan 0.000 0.438 392 A N -0.342 122.446 122.820 -0.052 0.000 1.933 392 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 392 A C 2.137 179.830 177.584 0.183 0.000 1.175 392 A CA 1.480 53.555 52.037 0.063 0.000 0.628 392 A CB -0.535 18.491 19.000 0.044 0.000 0.814 392 A HN 0.302 nan 8.150 nan 0.000 0.444 393 V N -0.308 119.632 119.914 0.044 0.000 2.453 393 V HA -0.245 3.874 4.120 -0.000 0.000 0.247 393 V C 2.637 178.836 176.094 0.176 0.000 1.048 393 V CA 2.014 64.413 62.300 0.165 0.000 1.049 393 V CB -0.698 31.155 31.823 0.049 0.000 0.672 393 V HN 0.735 nan 8.190 nan 0.000 0.457 394 Q N 0.180 119.996 119.800 0.027 0.000 2.096 394 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 394 Q C 2.174 178.220 176.000 0.076 0.000 0.982 394 Q CA 1.926 57.735 55.803 0.010 0.000 0.850 394 Q CB -0.063 28.604 28.738 -0.119 0.000 0.901 394 Q HN 0.633 nan 8.270 nan 0.000 0.422 395 N N 0.411 119.147 118.700 0.059 0.000 2.106 395 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 395 N C 1.742 177.296 175.510 0.073 0.000 1.029 395 N CA 0.808 53.888 53.050 0.050 0.000 0.848 395 N CB -0.361 38.136 38.487 0.015 0.000 1.007 395 N HN 0.204 nan 8.380 nan 0.000 0.423 396 L N 2.088 123.377 121.223 0.110 0.000 2.083 396 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 396 L C 1.644 178.649 176.870 0.225 0.000 1.083 396 L CA 1.535 56.407 54.840 0.053 0.000 0.752 396 L CB -0.863 41.135 42.059 -0.101 0.000 0.899 396 L HN 0.081 nan 8.230 nan 0.000 0.433 397 N N -0.429 118.485 118.700 0.358 0.000 2.069 397 N HA -0.217 4.523 4.740 -0.000 0.000 0.191 397 N C 1.831 177.453 175.510 0.187 0.000 1.031 397 N CA 1.701 54.955 53.050 0.339 0.000 0.852 397 N CB -0.572 38.058 38.487 0.238 0.000 1.018 397 N HN 0.294 nan 8.380 nan 0.000 0.423 398 L N 2.002 123.305 121.223 0.132 0.000 1.989 398 L HA -0.096 4.244 4.340 -0.000 0.000 0.211 398 L C 2.273 179.181 176.870 0.063 0.000 1.071 398 L CA 1.629 56.520 54.840 0.084 0.000 0.749 398 L CB -0.716 41.382 42.059 0.066 0.000 0.890 398 L HN 0.249 nan 8.230 nan 0.000 0.431 399 M N -3.158 116.471 119.600 0.048 0.000 2.557 399 M HA -0.086 4.394 4.480 -0.000 0.000 0.259 399 M C 1.266 177.582 176.300 0.026 0.000 1.086 399 M CA 1.189 56.498 55.300 0.015 0.000 1.096 399 M CB -0.454 32.130 32.600 -0.027 0.000 1.424 399 M HN 0.210 nan 8.290 nan 0.000 0.488 400 M N 0.658 120.305 119.600 0.079 0.000 2.428 400 M HA 0.286 4.766 4.480 -0.000 0.000 0.239 400 M C 1.236 177.590 176.300 0.091 0.000 1.121 400 M CA 0.696 56.058 55.300 0.103 0.000 1.019 400 M CB -0.150 32.589 32.600 0.232 0.000 1.485 400 M HN 0.629 nan 8.290 nan 0.000 0.484 401 G N 1.508 110.352 108.800 0.074 0.000 2.143 401 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.249 401 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.249 401 G C 0.065 174.994 174.900 0.049 0.000 0.981 401 G CA 0.011 45.142 45.100 0.051 0.000 0.665 401 G HN 0.424 nan 8.290 nan 0.000 0.528 402 L N 0.005 121.268 121.223 0.067 0.000 2.387 402 L HA 0.530 4.870 4.340 -0.000 0.000 0.266 402 L C -1.852 175.037 176.870 0.032 0.000 1.059 402 L CA -2.525 52.335 54.840 0.033 0.000 0.801 402 L CB 0.992 43.060 42.059 0.015 0.000 1.223 402 L HN -0.169 nan 8.230 nan 0.000 0.456 403 P HA 0.016 nan 4.420 nan 0.000 0.266 403 P C 0.032 177.360 177.300 0.048 0.000 1.195 403 P CA 0.055 63.163 63.100 0.014 0.000 0.768 403 P CB 0.513 32.203 31.700 -0.018 0.000 0.838 404 E N 2.085 122.339 120.200 0.090 0.000 2.160 404 E HA -0.226 4.123 4.350 -0.000 0.000 0.195 404 E C 1.114 177.846 176.600 0.219 0.000 0.991 404 E CA 1.330 57.823 56.400 0.155 0.000 0.810 404 E CB -0.283 29.534 29.700 0.195 0.000 0.742 404 E HN 0.564 nan 8.360 nan 0.000 0.466 405 N N 0.242 119.068 118.700 0.211 0.000 2.461 405 N HA -0.059 4.681 4.740 -0.000 0.000 0.188 405 N C -0.108 175.439 175.510 0.061 0.000 1.134 405 N CA 0.271 53.487 53.050 0.277 0.000 0.878 405 N CB -0.298 38.274 38.487 0.141 0.000 0.972 405 N HN -0.214 nan 8.380 nan 0.000 0.456 406 T N 0.785 115.312 114.554 -0.045 0.000 2.778 406 T HA 0.343 4.692 4.350 -0.000 0.000 0.282 406 T C 1.325 175.835 174.700 -0.317 0.000 0.983 406 T CA 0.840 62.786 62.100 -0.255 0.000 1.193 406 T CB -0.049 68.581 68.868 -0.397 0.000 0.938 406 T HN 0.585 nan 8.240 nan 0.000 0.523 407 G N 3.178 111.763 108.800 -0.359 0.000 2.155 407 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.257 407 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.257 407 G C 0.403 175.140 174.900 -0.272 0.000 0.983 407 G CA 0.077 44.990 45.100 -0.313 0.000 0.676 407 G HN 0.712 nan 8.290 nan 0.000 0.528 408 L N -0.648 120.461 121.223 -0.190 0.000 3.288 408 L HA 0.332 4.672 4.340 -0.000 0.000 0.293 408 L C 1.568 178.405 176.870 -0.055 0.000 1.294 408 L CA -0.133 54.603 54.840 -0.174 0.000 1.006 408 L CB 0.714 42.646 42.059 -0.210 0.000 1.407 408 L HN 0.213 nan 8.230 nan 0.000 0.592 409 Q N -0.640 119.089 119.800 -0.119 0.000 2.247 409 Q HA 0.144 4.484 4.340 -0.000 0.000 0.204 409 Q C -0.483 175.566 176.000 0.080 0.000 0.872 409 Q CA -0.288 55.515 55.803 0.000 0.000 0.951 409 Q CB 0.590 29.329 28.738 0.001 0.000 1.099 409 Q HN 0.263 nan 8.270 nan 0.000 0.501 410 Y N 2.227 122.533 120.300 0.011 0.000 2.717 410 Y HA -0.067 4.483 4.550 -0.000 0.000 0.330 410 Y C 1.012 176.948 175.900 0.060 0.000 1.217 410 Y CA -0.042 58.073 58.100 0.026 0.000 1.506 410 Y CB 0.176 38.639 38.460 0.005 0.000 1.268 410 Y HN 0.054 nan 8.280 nan 0.000 0.561 411 Q N 4.538 124.506 119.800 0.280 0.000 2.312 411 Q HA 0.291 4.631 4.340 -0.000 0.000 0.236 411 Q C -2.172 173.958 176.000 0.217 0.000 0.965 411 Q CA -2.048 53.922 55.803 0.278 0.000 0.894 411 Q CB 0.182 29.058 28.738 0.231 0.000 1.225 411 Q HN 0.402 nan 8.270 nan 0.000 0.478 412 P HA -0.042 nan 4.420 nan 0.000 0.264 412 P C -0.577 176.824 177.300 0.168 0.000 1.183 412 P CA -0.148 63.062 63.100 0.183 0.000 0.763 412 P CB 0.287 32.101 31.700 0.190 0.000 0.807 413 L N 5.880 127.181 121.223 0.130 0.000 2.356 413 L HA 0.446 4.786 4.340 -0.000 0.000 0.282 413 L C -1.060 175.922 176.870 0.186 0.000 1.132 413 L CA 0.029 54.931 54.840 0.104 0.000 0.923 413 L CB -1.286 40.792 42.059 0.032 0.000 1.278 413 L HN 0.170 nan 8.230 nan 0.000 0.436 414 F N 6.226 126.207 119.950 0.052 0.000 2.569 414 F HA 0.741 5.268 4.527 -0.000 0.000 0.312 414 F C -1.931 173.901 175.800 0.054 0.000 1.109 414 F CA -1.448 56.594 58.000 0.070 0.000 0.919 414 F CB 0.811 39.889 39.000 0.130 0.000 1.211 414 F HN 0.461 nan 8.300 nan 0.000 0.446 415 P HA 0.000 nan 4.420 nan 0.000 0.216 415 P CA 0.000 62.457 63.100 -1.071 0.000 0.800 415 P CB 0.000 31.159 31.700 -0.903 0.000 0.726