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 3cpm_1_A DATA FIRST_RESID 74 DATA SEQUENCE DVQFETPLKI VEYPDPILRA KNKRIDIFDE NLKNLVDAMF DVMYKTDGIG DATA SEQUENCE LSAPQVGLNV QLMVFNPAGE PGEGKEIVLV NPKIKKYSDK LVPFDEGCLS DATA SEQUENCE FPGIYAEVVR PQSVKIDARD ITGERFSISL SRLPARIFQH EYDHLEGVLF DATA SEQUENCE FDRMTDQVLD SIREELEALE KKYEEKTGLP SPER 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 74 D HA 0.000 nan 4.640 nan 0.000 0.175 74 D C 0.000 176.293 176.300 -0.012 0.000 2.045 74 D CA 0.000 53.982 54.000 -0.031 0.000 0.868 74 D CB 0.000 40.750 40.800 -0.083 0.000 0.688 75 V N 0.516 120.451 119.914 0.035 0.000 2.577 75 V HA 0.621 4.739 4.120 -0.003 0.000 0.294 75 V C -1.141 175.068 176.094 0.193 0.000 1.052 75 V CA -0.789 61.562 62.300 0.086 0.000 0.891 75 V CB 1.318 33.178 31.823 0.061 0.000 1.017 75 V HN 0.005 nan 8.190 nan 0.000 0.436 76 Q N 5.533 125.421 119.800 0.146 0.000 2.314 76 Q HA 0.784 5.122 4.340 -0.003 0.000 0.259 76 Q C -1.009 175.110 176.000 0.199 0.000 0.951 76 Q CA -0.341 55.527 55.803 0.107 0.000 0.909 76 Q CB 2.276 31.030 28.738 0.027 0.000 1.236 76 Q HN 0.933 nan 8.270 nan 0.000 0.444 77 F N -1.366 118.574 119.950 -0.017 0.000 2.645 77 F HA 0.676 5.202 4.527 -0.002 0.000 0.310 77 F C -0.975 174.818 175.800 -0.010 0.000 1.102 77 F CA -1.399 56.591 58.000 -0.016 0.000 0.952 77 F CB 1.526 40.514 39.000 -0.020 0.000 1.326 77 F HN 0.168 nan 8.300 nan 0.000 0.456 78 E N 1.082 121.307 120.200 0.042 0.000 2.202 78 E HA 0.493 4.841 4.350 -0.003 0.000 0.272 78 E C -0.156 176.510 176.600 0.109 0.000 0.951 78 E CA -0.707 55.672 56.400 -0.037 0.000 0.813 78 E CB 1.889 31.587 29.700 -0.004 0.000 1.151 78 E HN 0.787 nan 8.360 nan 0.000 0.398 79 T N -1.121 113.468 114.554 0.057 0.000 2.833 79 T HA 0.492 4.841 4.350 -0.003 0.000 0.292 79 T C -1.956 172.792 174.700 0.079 0.000 1.031 79 T CA -1.722 60.458 62.100 0.134 0.000 0.937 79 T CB -0.425 68.508 68.868 0.108 0.000 1.256 79 T HN 0.205 nan 8.240 nan 0.000 0.551 80 P HA -0.058 nan 4.420 nan 0.000 0.262 80 P C -0.509 176.839 177.300 0.079 0.000 1.118 80 P CA 0.496 63.642 63.100 0.075 0.000 0.754 80 P CB -0.087 31.645 31.700 0.053 0.000 0.706 81 L N 2.416 123.686 121.223 0.079 0.000 2.453 81 L HA 0.299 4.638 4.340 -0.003 0.000 0.261 81 L C 1.017 177.905 176.870 0.030 0.000 1.179 81 L CA -0.072 54.803 54.840 0.058 0.000 0.813 81 L CB 0.380 42.449 42.059 0.015 0.000 1.110 81 L HN 0.377 nan 8.230 nan 0.000 0.466 82 K N 1.885 122.296 120.400 0.018 0.000 2.316 82 K HA 0.438 4.757 4.320 -0.003 0.000 0.251 82 K C -0.955 175.639 176.600 -0.009 0.000 0.934 82 K CA -0.809 55.483 56.287 0.009 0.000 0.802 82 K CB 1.465 33.972 32.500 0.013 0.000 1.171 82 K HN 0.324 nan 8.250 nan 0.000 0.426 83 I N 3.946 124.509 120.570 -0.013 0.000 2.496 83 I HA 0.079 4.248 4.170 -0.003 0.000 0.285 83 I C 0.088 176.187 176.117 -0.029 0.000 1.080 83 I CA -0.391 60.892 61.300 -0.029 0.000 1.404 83 I CB 1.121 39.106 38.000 -0.024 0.000 1.403 83 I HN 0.350 nan 8.210 nan 0.000 0.539 84 V N 7.398 127.284 119.914 -0.046 0.000 2.432 84 V HA 0.204 4.323 4.120 -0.003 0.000 0.275 84 V C 0.410 176.469 176.094 -0.058 0.000 1.043 84 V CA -0.615 61.660 62.300 -0.041 0.000 0.925 84 V CB 1.070 32.865 31.823 -0.047 0.000 0.985 84 V HN 0.688 nan 8.190 nan 0.000 0.466 85 E N 2.809 122.976 120.200 -0.054 0.000 2.214 85 E HA 0.344 4.692 4.350 -0.003 0.000 0.274 85 E C -0.961 175.549 176.600 -0.150 0.000 0.977 85 E CA -0.792 55.548 56.400 -0.101 0.000 0.827 85 E CB 1.838 31.500 29.700 -0.064 0.000 1.130 85 E HN 0.643 nan 8.360 nan 0.000 0.394 86 Y N 4.552 124.593 120.300 -0.431 0.000 2.683 86 Y HA 0.010 4.559 4.550 -0.003 0.000 0.340 86 Y C -1.697 174.025 175.900 -0.298 0.000 1.245 86 Y CA -1.292 56.541 58.100 -0.445 0.000 1.485 86 Y CB 0.679 38.574 38.460 -0.943 0.000 1.328 86 Y HN 0.360 nan 8.280 nan 0.000 0.603 87 P HA 0.001 nan 4.420 nan 0.000 0.249 87 P C -0.633 176.229 177.300 -0.730 0.000 1.583 87 P CA -0.037 62.306 63.100 -1.262 0.000 0.988 87 P CB -0.120 30.726 31.700 -1.423 0.000 1.530 88 D N 2.274 122.354 120.400 -0.534 0.000 2.586 88 D HA -0.059 4.579 4.640 -0.003 0.000 0.234 88 D C -1.236 174.949 176.300 -0.191 0.000 1.132 88 D CA -0.939 52.867 54.000 -0.323 0.000 0.860 88 D CB 1.112 41.857 40.800 -0.092 0.000 1.159 88 D HN 0.044 nan 8.370 nan 0.000 0.490 89 P HA -0.125 nan 4.420 nan 0.000 0.218 89 P C 1.576 178.855 177.300 -0.036 0.000 1.146 89 P CA 0.857 63.913 63.100 -0.075 0.000 0.813 89 P CB 0.134 31.808 31.700 -0.044 0.000 0.778 90 I N -1.343 119.209 120.570 -0.030 0.000 2.423 90 I HA -0.215 3.953 4.170 -0.003 0.000 0.254 90 I C 1.843 177.947 176.117 -0.021 0.000 1.151 90 I CA 1.196 62.482 61.300 -0.023 0.000 1.421 90 I CB -0.557 37.429 38.000 -0.023 0.000 1.079 90 I HN -0.045 nan 8.210 nan 0.000 0.431 91 L N 0.077 121.295 121.223 -0.008 0.000 2.552 91 L HA -0.029 4.310 4.340 -0.003 0.000 0.227 91 L C 2.040 178.929 176.870 0.033 0.000 1.146 91 L CA 0.468 55.326 54.840 0.030 0.000 0.858 91 L CB -0.327 41.783 42.059 0.086 0.000 0.969 91 L HN 0.235 nan 8.230 nan 0.000 0.451 92 R N -0.542 119.963 120.500 0.008 0.000 2.469 92 R HA 0.274 4.613 4.340 -0.003 0.000 0.250 92 R C 1.867 178.155 176.300 -0.020 0.000 0.909 92 R CA 0.683 56.781 56.100 -0.004 0.000 1.050 92 R CB 0.039 30.343 30.300 0.007 0.000 1.256 92 R HN 0.088 nan 8.270 nan 0.000 0.550 93 A N 2.387 125.195 122.820 -0.020 0.000 2.285 93 A HA -0.137 4.181 4.320 -0.003 0.000 0.214 93 A C 0.557 178.123 177.584 -0.029 0.000 1.188 93 A CA 0.805 52.828 52.037 -0.023 0.000 0.707 93 A CB -0.457 18.530 19.000 -0.021 0.000 0.771 93 A HN 0.327 nan 8.150 nan 0.000 0.488 94 K N -1.113 119.264 120.400 -0.038 0.000 6.806 94 K HA -0.149 4.169 4.320 -0.003 0.000 0.764 94 K C -1.774 174.799 176.600 -0.046 0.000 2.469 94 K CA 0.882 57.143 56.287 -0.045 0.000 1.793 94 K CB -1.157 31.323 32.500 -0.034 0.000 2.301 94 K HN 0.631 nan 8.250 nan 0.000 0.246 95 N N 4.037 122.703 118.700 -0.057 0.000 2.408 95 N HA 0.267 5.005 4.740 -0.003 0.000 0.280 95 N C -1.059 174.423 175.510 -0.046 0.000 1.002 95 N CA -0.884 52.133 53.050 -0.055 0.000 0.907 95 N CB 1.413 39.858 38.487 -0.071 0.000 1.161 95 N HN 0.330 nan 8.380 nan 0.000 0.488 96 K N 1.787 122.164 120.400 -0.039 0.000 2.270 96 K HA 0.229 4.548 4.320 -0.003 0.000 0.276 96 K C 0.125 176.705 176.600 -0.034 0.000 1.023 96 K CA -0.346 55.922 56.287 -0.032 0.000 0.955 96 K CB 0.965 33.446 32.500 -0.030 0.000 0.975 96 K HN 0.354 nan 8.250 nan 0.000 0.471 97 R N 1.616 122.103 120.500 -0.021 0.000 2.694 97 R HA 0.144 4.483 4.340 -0.003 0.000 0.268 97 R C 0.158 176.431 176.300 -0.044 0.000 1.061 97 R CA -0.050 56.043 56.100 -0.012 0.000 1.133 97 R CB 0.290 30.599 30.300 0.015 0.000 1.020 97 R HN 0.465 nan 8.270 nan 0.000 0.475 98 I N 2.654 123.186 120.570 -0.065 0.000 2.315 98 I HA 0.046 4.214 4.170 -0.003 0.000 0.291 98 I C 0.025 175.972 176.117 -0.283 0.000 1.006 98 I CA -0.002 61.179 61.300 -0.198 0.000 1.265 98 I CB 1.146 38.997 38.000 -0.247 0.000 1.387 98 I HN 0.745 nan 8.210 nan 0.000 0.475 99 D N 6.871 127.091 120.400 -0.299 0.000 2.599 99 D HA 0.273 4.912 4.640 -0.003 0.000 0.249 99 D C -0.142 176.021 176.300 -0.229 0.000 1.313 99 D CA 0.057 53.958 54.000 -0.165 0.000 0.815 99 D CB 0.289 41.088 40.800 -0.002 0.000 1.077 99 D HN 0.247 nan 8.370 nan 0.000 0.492 100 I N 0.872 121.112 120.570 -0.550 0.000 2.540 100 I HA 0.270 4.439 4.170 -0.003 0.000 0.280 100 I C -1.269 174.564 176.117 -0.474 0.000 1.083 100 I CA -0.809 60.310 61.300 -0.301 0.000 1.080 100 I CB 1.168 39.082 38.000 -0.143 0.000 1.205 100 I HN -0.218 nan 8.210 nan 0.000 0.459 101 F N 5.193 125.164 119.950 0.035 0.000 2.309 101 F HA 0.323 4.849 4.527 -0.003 0.000 0.366 101 F C 0.425 176.249 175.800 0.040 0.000 1.104 101 F CA -0.726 57.298 58.000 0.040 0.000 1.179 101 F CB 0.189 39.214 39.000 0.042 0.000 1.437 101 F HN 0.416 nan 8.300 nan 0.000 0.528 102 D N -0.431 120.040 120.400 0.118 0.000 2.758 102 D HA 0.221 4.859 4.640 -0.003 0.000 0.279 102 D C 0.967 177.323 176.300 0.094 0.000 1.111 102 D CA -0.607 53.452 54.000 0.099 0.000 1.109 102 D CB 0.564 41.403 40.800 0.065 0.000 1.428 102 D HN 0.019 nan 8.370 nan 0.000 0.586 103 E N -0.184 120.066 120.200 0.083 0.000 2.070 103 E HA -0.194 4.154 4.350 -0.003 0.000 0.197 103 E C 1.494 178.162 176.600 0.113 0.000 1.004 103 E CA 0.916 57.368 56.400 0.087 0.000 0.805 103 E CB -0.333 29.409 29.700 0.070 0.000 0.744 103 E HN 0.426 nan 8.360 nan 0.000 0.451 104 N N 0.972 119.743 118.700 0.119 0.000 2.061 104 N HA -0.182 4.556 4.740 -0.003 0.000 0.193 104 N C 2.009 177.640 175.510 0.201 0.000 1.030 104 N CA 0.758 53.929 53.050 0.202 0.000 0.856 104 N CB -0.436 38.150 38.487 0.165 0.000 1.023 104 N HN 0.204 nan 8.380 nan 0.000 0.424 105 L N 1.356 122.636 121.223 0.094 0.000 2.046 105 L HA -0.186 4.152 4.340 -0.003 0.000 0.208 105 L C 2.446 179.336 176.870 0.033 0.000 1.077 105 L CA 1.499 56.355 54.840 0.027 0.000 0.747 105 L CB -0.332 41.733 42.059 0.009 0.000 0.896 105 L HN 0.210 nan 8.230 nan 0.000 0.432 106 K N 0.182 120.630 120.400 0.080 0.000 2.057 106 K HA -0.195 4.123 4.320 -0.003 0.000 0.206 106 K C 1.655 178.306 176.600 0.086 0.000 1.050 106 K CA 1.970 58.308 56.287 0.084 0.000 0.935 106 K CB -0.109 32.448 32.500 0.094 0.000 0.715 106 K HN 0.491 nan 8.250 nan 0.000 0.439 107 N N 0.916 119.698 118.700 0.137 0.000 2.166 107 N HA -0.164 4.575 4.740 -0.003 0.000 0.186 107 N C 1.902 177.478 175.510 0.110 0.000 1.019 107 N CA 0.771 53.945 53.050 0.207 0.000 0.856 107 N CB -0.041 38.661 38.487 0.357 0.000 0.993 107 N HN 0.156 nan 8.380 nan 0.000 0.426 108 L N 1.040 122.176 121.223 -0.146 0.000 1.994 108 L HA -0.164 4.174 4.340 -0.003 0.000 0.208 108 L C 2.076 178.748 176.870 -0.331 0.000 1.071 108 L CA 1.217 55.651 54.840 -0.676 0.000 0.745 108 L CB -0.338 41.281 42.059 -0.735 0.000 0.892 108 L HN 0.033 nan 8.230 nan 0.000 0.431 109 V N 0.406 120.216 119.914 -0.173 0.000 2.278 109 V HA -0.398 3.720 4.120 -0.003 0.000 0.251 109 V C 2.430 178.513 176.094 -0.017 0.000 1.062 109 V CA 2.412 64.639 62.300 -0.121 0.000 1.038 109 V CB -0.764 31.059 31.823 0.001 0.000 0.646 109 V HN 0.662 nan 8.190 nan 0.000 0.447 110 D N 0.078 120.534 120.400 0.094 0.000 2.144 110 D HA -0.162 4.476 4.640 -0.003 0.000 0.199 110 D C 2.086 178.463 176.300 0.128 0.000 0.984 110 D CA 1.577 55.690 54.000 0.188 0.000 0.834 110 D CB 0.181 41.071 40.800 0.150 0.000 0.955 110 D HN 0.436 nan 8.370 nan 0.000 0.465 111 A N 0.439 123.283 122.820 0.039 0.000 2.015 111 A HA -0.078 4.241 4.320 -0.003 0.000 0.219 111 A C 2.380 179.943 177.584 -0.036 0.000 1.163 111 A CA 0.905 52.961 52.037 0.032 0.000 0.646 111 A CB -0.429 18.595 19.000 0.040 0.000 0.806 111 A HN 0.274 nan 8.150 nan 0.000 0.448 112 M N -2.040 117.476 119.600 -0.139 0.000 2.156 112 M HA -0.021 4.457 4.480 -0.003 0.000 0.264 112 M C 1.820 177.990 176.300 -0.217 0.000 1.067 112 M CA 1.341 56.508 55.300 -0.222 0.000 1.131 112 M CB -0.345 32.043 32.600 -0.353 0.000 1.368 112 M HN 0.420 nan 8.290 nan 0.000 0.416 113 F N 1.219 121.079 119.950 -0.149 0.000 2.216 113 F HA -0.229 4.296 4.527 -0.003 0.000 0.300 113 F C 2.131 177.800 175.800 -0.219 0.000 1.085 113 F CA 1.243 59.068 58.000 -0.291 0.000 1.326 113 F CB -0.719 38.173 39.000 -0.180 0.000 1.027 113 F HN 0.192 nan 8.300 nan 0.000 0.497 114 D N -0.397 120.095 120.400 0.152 0.000 2.078 114 D HA -0.172 4.467 4.640 -0.003 0.000 0.193 114 D C 2.550 178.921 176.300 0.117 0.000 0.990 114 D CA 1.444 55.549 54.000 0.175 0.000 0.827 114 D CB -0.979 39.903 40.800 0.138 0.000 0.975 114 D HN 0.186 nan 8.370 nan 0.000 0.451 115 V N 1.027 120.969 119.914 0.047 0.000 2.626 115 V HA -0.185 3.934 4.120 -0.003 0.000 0.252 115 V C 2.241 178.346 176.094 0.018 0.000 1.067 115 V CA 1.258 63.577 62.300 0.032 0.000 1.081 115 V CB -0.261 31.563 31.823 0.001 0.000 0.686 115 V HN 0.156 nan 8.190 nan 0.000 0.468 116 M N -1.120 118.454 119.600 -0.043 0.000 2.077 116 M HA -0.176 4.302 4.480 -0.003 0.000 0.261 116 M C 2.184 178.505 176.300 0.035 0.000 1.070 116 M CA 2.272 57.531 55.300 -0.070 0.000 1.125 116 M CB -0.348 32.131 32.600 -0.201 0.000 1.339 116 M HN 0.444 nan 8.290 nan 0.000 0.409 117 Y N 0.672 121.043 120.300 0.118 0.000 2.224 117 Y HA -0.208 4.341 4.550 -0.003 0.000 0.289 117 Y C 2.513 178.457 175.900 0.073 0.000 1.146 117 Y CA 1.509 59.669 58.100 0.099 0.000 1.182 117 Y CB -1.042 37.476 38.460 0.096 0.000 0.983 117 Y HN 0.303 nan 8.280 nan 0.000 0.524 118 K N 0.160 120.693 120.400 0.222 0.000 2.032 118 K HA -0.170 4.148 4.320 -0.003 0.000 0.209 118 K C 1.502 178.170 176.600 0.113 0.000 1.048 118 K CA 1.997 58.368 56.287 0.141 0.000 0.927 118 K CB -0.305 32.258 32.500 0.104 0.000 0.712 118 K HN 0.444 nan 8.250 nan 0.000 0.441 119 T N -0.863 113.752 114.554 0.101 0.000 3.219 119 T HA 0.040 4.389 4.350 -0.003 0.000 0.249 119 T C -0.216 174.545 174.700 0.101 0.000 1.099 119 T CA 0.079 62.229 62.100 0.084 0.000 0.988 119 T CB -0.157 68.745 68.868 0.057 0.000 0.999 119 T HN 0.211 nan 8.240 nan 0.000 0.550 120 D N 1.379 121.859 120.400 0.134 0.000 2.697 120 D HA -0.104 4.534 4.640 -0.003 0.000 0.238 120 D C 0.595 176.980 176.300 0.142 0.000 1.152 120 D CA 1.140 55.230 54.000 0.149 0.000 0.666 120 D CB -1.196 39.676 40.800 0.120 0.000 1.037 120 D HN 0.729 nan 8.370 nan 0.000 0.423 121 G N -0.690 108.191 108.800 0.136 0.000 2.613 121 G HA2 0.576 4.534 3.960 -0.003 0.000 0.303 121 G HA3 0.576 4.534 3.960 -0.003 0.000 0.303 121 G C 0.776 175.753 174.900 0.128 0.000 1.312 121 G CA -0.487 44.673 45.100 0.100 0.000 1.036 121 G HN 0.156 nan 8.290 nan 0.000 0.513 122 I N -1.318 119.314 120.570 0.104 0.000 4.624 122 I HA 0.417 4.586 4.170 -0.003 0.000 0.327 122 I C 0.913 177.134 176.117 0.173 0.000 1.295 122 I CA 0.369 61.759 61.300 0.150 0.000 1.267 122 I CB 0.905 38.985 38.000 0.133 0.000 1.249 122 I HN 0.690 nan 8.210 nan 0.000 0.440 123 G N 0.377 109.236 108.800 0.097 0.000 2.704 123 G HA2 0.619 4.577 3.960 -0.003 0.000 0.293 123 G HA3 0.619 4.577 3.960 -0.003 0.000 0.293 123 G C -2.346 172.571 174.900 0.030 0.000 1.421 123 G CA -0.411 44.761 45.100 0.121 0.000 0.870 123 G HN -0.057 nan 8.290 nan 0.000 0.492 124 L N 0.880 122.101 121.223 -0.003 0.000 2.592 124 L HA 0.744 5.082 4.340 -0.003 0.000 0.258 124 L C -0.251 176.552 176.870 -0.113 0.000 0.926 124 L CA -0.440 54.346 54.840 -0.091 0.000 0.885 124 L CB 2.210 44.179 42.059 -0.150 0.000 1.380 124 L HN 0.954 nan 8.230 nan 0.000 0.415 125 S N 2.758 118.359 115.700 -0.165 0.000 2.537 125 S HA 0.795 5.263 4.470 -0.003 0.000 0.301 125 S C 1.042 175.533 174.600 -0.182 0.000 1.092 125 S CA -0.181 57.928 58.200 -0.151 0.000 1.048 125 S CB 1.740 64.859 63.200 -0.136 0.000 1.053 125 S HN 1.117 nan 8.310 nan 0.000 0.501 126 A N 2.064 124.795 122.820 -0.149 0.000 1.927 126 A HA 0.014 4.332 4.320 -0.003 0.000 0.220 126 A C -0.574 176.930 177.584 -0.134 0.000 1.185 126 A CA 1.882 53.831 52.037 -0.146 0.000 0.639 126 A CB -2.218 16.707 19.000 -0.126 0.000 0.820 126 A HN 0.732 nan 8.150 nan 0.000 0.451 127 P HA -0.179 nan 4.420 nan 0.000 0.217 127 P C 1.270 178.490 177.300 -0.132 0.000 1.148 127 P CA 1.424 64.456 63.100 -0.113 0.000 0.828 127 P CB -0.115 31.524 31.700 -0.101 0.000 0.783 128 Q N -0.847 118.835 119.800 -0.198 0.000 2.488 128 Q HA -0.027 4.311 4.340 -0.003 0.000 0.211 128 Q C 1.091 177.017 176.000 -0.124 0.000 0.967 128 Q CA 0.849 56.537 55.803 -0.191 0.000 0.926 128 Q CB -0.091 28.483 28.738 -0.273 0.000 0.992 128 Q HN 0.258 nan 8.270 nan 0.000 0.506 129 V N -5.753 114.095 119.914 -0.110 0.000 3.159 129 V HA 0.550 4.668 4.120 -0.003 0.000 0.333 129 V C 0.829 176.895 176.094 -0.048 0.000 1.424 129 V CA 0.233 62.487 62.300 -0.078 0.000 1.125 129 V CB 0.284 32.048 31.823 -0.099 0.000 1.075 129 V HN 0.222 nan 8.190 nan 0.000 0.482 130 G N 0.827 109.597 108.800 -0.050 0.000 2.175 130 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.244 130 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.244 130 G C -0.428 174.457 174.900 -0.025 0.000 0.982 130 G CA 0.156 45.240 45.100 -0.026 0.000 0.641 130 G HN 0.482 nan 8.290 nan 0.000 0.527 131 L N 0.948 122.144 121.223 -0.046 0.000 2.287 131 L HA 0.513 4.851 4.340 -0.003 0.000 0.287 131 L C 0.201 177.037 176.870 -0.056 0.000 1.022 131 L CA -0.687 54.126 54.840 -0.044 0.000 0.814 131 L CB 1.543 43.566 42.059 -0.060 0.000 1.217 131 L HN 0.162 nan 8.230 nan 0.000 0.420 132 N N 2.132 120.806 118.700 -0.043 0.000 3.331 132 N HA 0.323 5.061 4.740 -0.003 0.000 0.303 132 N C -0.717 174.762 175.510 -0.050 0.000 1.326 132 N CA -0.188 52.834 53.050 -0.047 0.000 1.207 132 N CB 0.369 38.834 38.487 -0.037 0.000 1.477 132 N HN 0.418 nan 8.380 nan 0.000 0.541 133 V N -2.419 117.459 119.914 -0.061 0.000 3.074 133 V HA 0.425 4.544 4.120 -0.003 0.000 0.314 133 V C -0.116 175.942 176.094 -0.061 0.000 1.117 133 V CA -1.194 61.070 62.300 -0.061 0.000 1.014 133 V CB 2.068 33.850 31.823 -0.069 0.000 1.057 133 V HN 0.094 nan 8.190 nan 0.000 0.438 134 Q N 1.818 121.590 119.800 -0.047 0.000 2.837 134 Q HA 0.519 4.858 4.340 -0.003 0.000 0.235 134 Q C -0.994 175.004 176.000 -0.004 0.000 1.348 134 Q CA -0.036 55.750 55.803 -0.029 0.000 0.990 134 Q CB 0.608 29.342 28.738 -0.006 0.000 1.570 134 Q HN 0.602 nan 8.270 nan 0.000 0.575 135 L N 1.892 123.100 121.223 -0.025 0.000 2.408 135 L HA 0.659 4.997 4.340 -0.003 0.000 0.268 135 L C -1.247 175.610 176.870 -0.023 0.000 0.986 135 L CA -0.548 54.282 54.840 -0.016 0.000 0.820 135 L CB 2.106 44.127 42.059 -0.063 0.000 1.303 135 L HN 0.465 nan 8.230 nan 0.000 0.411 136 M N 6.060 125.673 119.600 0.023 0.000 2.484 136 M HA 0.793 5.271 4.480 -0.003 0.000 0.289 136 M C -1.985 174.333 176.300 0.031 0.000 1.206 136 M CA -0.619 54.705 55.300 0.040 0.000 0.892 136 M CB 2.204 34.884 32.600 0.133 0.000 1.712 136 M HN 0.585 nan 8.290 nan 0.000 0.462 137 V N 1.186 121.080 119.914 -0.034 0.000 3.114 137 V HA 0.995 5.114 4.120 -0.003 0.000 0.308 137 V C -1.564 174.595 176.094 0.108 0.000 1.168 137 V CA -0.585 61.596 62.300 -0.197 0.000 1.015 137 V CB 2.056 33.284 31.823 -0.993 0.000 1.050 137 V HN 1.215 nan 8.190 nan 0.000 0.433 138 F N -0.379 119.609 119.950 0.063 0.000 2.793 138 F HA 0.750 5.275 4.527 -0.003 0.000 0.316 138 F C -1.696 174.290 175.800 0.310 0.000 1.147 138 F CA -0.748 57.349 58.000 0.162 0.000 0.930 138 F CB 1.449 40.519 39.000 0.117 0.000 1.277 138 F HN 0.760 nan 8.300 nan 0.000 0.443 139 N N 2.237 121.202 118.700 0.441 0.000 2.572 139 N HA 0.382 5.120 4.740 -0.003 0.000 0.287 139 N C -2.657 173.050 175.510 0.329 0.000 1.136 139 N CA -1.871 51.367 53.050 0.314 0.000 0.900 139 N CB 2.866 41.543 38.487 0.317 0.000 1.484 139 N HN 0.323 nan 8.380 nan 0.000 0.526 140 P HA -0.162 nan 4.420 nan 0.000 0.216 140 P C 1.028 178.434 177.300 0.176 0.000 1.154 140 P CA 1.890 65.122 63.100 0.220 0.000 0.865 140 P CB 0.376 32.183 31.700 0.179 0.000 0.789 141 A N -1.094 121.822 122.820 0.159 0.000 1.877 141 A HA 0.096 4.414 4.320 -0.003 0.000 0.216 141 A C 2.057 179.736 177.584 0.160 0.000 1.186 141 A CA 2.231 54.344 52.037 0.126 0.000 0.620 141 A CB -1.589 17.460 19.000 0.082 0.000 0.822 141 A HN 0.302 nan 8.150 nan 0.000 0.443 142 G N -1.882 107.073 108.800 0.258 0.000 2.176 142 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.253 142 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.253 142 G C -0.220 174.858 174.900 0.296 0.000 0.979 142 G CA 0.416 45.721 45.100 0.341 0.000 0.641 142 G HN 0.594 nan 8.290 nan 0.000 0.530 143 E N 0.572 120.799 120.200 0.045 0.000 2.222 143 E HA 0.461 4.809 4.350 -0.003 0.000 0.267 143 E C -2.771 173.447 176.600 -0.637 0.000 0.884 143 E CA -2.103 54.137 56.400 -0.267 0.000 0.764 143 E CB 2.147 31.774 29.700 -0.123 0.000 1.169 143 E HN 0.081 nan 8.360 nan 0.000 0.413 144 P HA 0.023 nan 4.420 nan 0.000 0.267 144 P C 0.697 177.780 177.300 -0.362 0.000 1.200 144 P CA 0.496 63.084 63.100 -0.854 0.000 0.772 144 P CB 0.405 31.742 31.700 -0.605 0.000 0.855 145 G N 1.536 110.193 108.800 -0.239 0.000 2.380 145 G HA2 -0.311 3.648 3.960 -0.003 0.000 0.298 145 G HA3 -0.311 3.648 3.960 -0.003 0.000 0.298 145 G C 0.426 175.256 174.900 -0.115 0.000 0.989 145 G CA 0.680 45.694 45.100 -0.145 0.000 0.836 145 G HN 0.699 nan 8.290 nan 0.000 0.511 146 E N -1.059 119.071 120.200 -0.117 0.000 3.521 146 E HA 0.473 4.822 4.350 -0.003 0.000 0.183 146 E C 0.929 177.509 176.600 -0.033 0.000 0.981 146 E CA 0.379 56.736 56.400 -0.071 0.000 1.349 146 E CB -0.150 29.506 29.700 -0.074 0.000 1.102 146 E HN 0.682 nan 8.360 nan 0.000 0.449 147 G N 0.507 109.291 108.800 -0.027 0.000 2.795 147 G HA2 0.233 4.192 3.960 -0.003 0.000 0.127 147 G HA3 0.233 4.192 3.960 -0.003 0.000 0.127 147 G C -1.391 173.506 174.900 -0.005 0.000 1.203 147 G CA -0.462 44.644 45.100 0.011 0.000 1.145 147 G HN -0.057 nan 8.290 nan 0.000 0.580 148 K N 1.767 122.172 120.400 0.010 0.000 2.690 148 K HA 0.309 4.628 4.320 -0.003 0.000 0.243 148 K C -1.041 175.518 176.600 -0.068 0.000 0.982 148 K CA -0.242 56.027 56.287 -0.030 0.000 0.955 148 K CB 1.359 33.857 32.500 -0.004 0.000 1.185 148 K HN 0.616 nan 8.250 nan 0.000 0.467 149 E N 4.501 124.618 120.200 -0.138 0.000 2.180 149 E HA 0.247 4.596 4.350 -0.003 0.000 0.283 149 E C -0.145 176.367 176.600 -0.147 0.000 1.061 149 E CA -0.133 56.141 56.400 -0.210 0.000 0.861 149 E CB 1.103 30.481 29.700 -0.536 0.000 1.056 149 E HN 0.391 nan 8.360 nan 0.000 0.407 150 I N 3.427 123.873 120.570 -0.206 0.000 2.418 150 I HA 0.244 4.412 4.170 -0.003 0.000 0.287 150 I C -0.429 175.588 176.117 -0.167 0.000 1.008 150 I CA -1.027 60.079 61.300 -0.323 0.000 1.104 150 I CB 1.884 39.433 38.000 -0.751 0.000 1.264 150 I HN 0.251 nan 8.210 nan 0.000 0.438 151 V N 7.711 127.647 119.914 0.037 0.000 2.628 151 V HA 0.706 4.825 4.120 -0.003 0.000 0.306 151 V C -1.301 174.933 176.094 0.233 0.000 1.045 151 V CA -0.374 61.989 62.300 0.106 0.000 0.905 151 V CB 2.039 33.938 31.823 0.128 0.000 0.997 151 V HN 0.621 nan 8.190 nan 0.000 0.436 152 L N 6.025 127.409 121.223 0.269 0.000 2.409 152 L HA 0.669 5.007 4.340 -0.003 0.000 0.272 152 L C -0.812 176.204 176.870 0.243 0.000 0.980 152 L CA -0.726 54.325 54.840 0.351 0.000 0.826 152 L CB 2.196 44.515 42.059 0.433 0.000 1.268 152 L HN 0.508 nan 8.230 nan 0.000 0.407 153 V N 2.548 122.601 119.914 0.231 0.000 2.483 153 V HA 0.335 4.454 4.120 -0.003 0.000 0.295 153 V C 0.048 176.236 176.094 0.156 0.000 1.035 153 V CA -0.846 61.570 62.300 0.194 0.000 0.896 153 V CB 1.510 33.508 31.823 0.291 0.000 0.986 153 V HN 0.899 nan 8.190 nan 0.000 0.447 154 N N 2.217 120.996 118.700 0.132 0.000 2.686 154 N HA -0.139 4.599 4.740 -0.003 0.000 0.261 154 N C -2.594 172.992 175.510 0.127 0.000 1.001 154 N CA 0.280 53.401 53.050 0.118 0.000 0.764 154 N CB -1.156 37.400 38.487 0.115 0.000 0.898 154 N HN 0.467 nan 8.380 nan 0.000 0.544 155 P HA 0.178 nan 4.420 nan 0.000 0.271 155 P C -0.109 177.365 177.300 0.290 0.000 1.216 155 P CA 0.347 63.599 63.100 0.253 0.000 0.771 155 P CB 0.749 32.732 31.700 0.471 0.000 0.864 156 K N 2.745 123.223 120.400 0.130 0.000 2.397 156 K HA 0.485 4.804 4.320 -0.003 0.000 0.253 156 K C -0.508 176.062 176.600 -0.049 0.000 0.932 156 K CA -0.640 55.690 56.287 0.072 0.000 0.795 156 K CB 2.034 34.561 32.500 0.045 0.000 1.159 156 K HN 0.374 nan 8.250 nan 0.000 0.424 157 I N 4.219 124.702 120.570 -0.144 0.000 2.308 157 I HA 0.036 4.205 4.170 -0.003 0.000 0.293 157 I C 1.187 177.263 176.117 -0.069 0.000 1.078 157 I CA -0.224 61.002 61.300 -0.123 0.000 1.292 157 I CB 0.588 38.510 38.000 -0.130 0.000 1.423 157 I HN 0.465 nan 8.210 nan 0.000 0.493 158 K N 5.228 125.577 120.400 -0.086 0.000 2.116 158 K HA 0.138 4.456 4.320 -0.003 0.000 0.203 158 K C 0.254 176.774 176.600 -0.133 0.000 1.052 158 K CA 1.138 57.371 56.287 -0.090 0.000 0.952 158 K CB 0.185 32.634 32.500 -0.084 0.000 0.729 158 K HN 0.529 nan 8.250 nan 0.000 0.446 159 K N -0.248 120.068 120.400 -0.141 0.000 2.551 159 K HA 0.261 4.580 4.320 -0.003 0.000 0.269 159 K C -1.478 175.045 176.600 -0.129 0.000 0.949 159 K CA -0.851 55.300 56.287 -0.227 0.000 0.849 159 K CB 2.268 34.668 32.500 -0.166 0.000 1.411 159 K HN -0.139 nan 8.250 nan 0.000 0.432 160 Y N -2.112 118.166 120.300 -0.037 0.000 2.553 160 Y HA 0.548 5.098 4.550 -0.001 0.000 0.347 160 Y C -0.021 175.868 175.900 -0.019 0.000 1.019 160 Y CA -1.378 56.705 58.100 -0.029 0.000 1.032 160 Y CB 1.078 39.528 38.460 -0.018 0.000 1.284 160 Y HN 0.483 nan 8.280 nan 0.000 0.466 161 S N 0.733 116.572 115.700 0.231 0.000 2.566 161 S HA 0.006 4.475 4.470 -0.003 0.000 0.280 161 S C 0.628 175.338 174.600 0.184 0.000 1.343 161 S CA 0.332 58.617 58.200 0.142 0.000 1.036 161 S CB 0.075 63.327 63.200 0.086 0.000 0.866 161 S HN 0.868 nan 8.310 nan 0.000 0.526 162 D N 2.098 122.561 120.400 0.105 0.000 2.342 162 D HA 0.140 4.778 4.640 -0.003 0.000 0.221 162 D C -0.322 176.017 176.300 0.065 0.000 1.101 162 D CA 0.041 54.099 54.000 0.097 0.000 0.837 162 D CB -0.019 40.817 40.800 0.059 0.000 0.938 162 D HN 0.374 nan 8.370 nan 0.000 0.508 163 K N 0.677 121.111 120.400 0.057 0.000 2.323 163 K HA 0.476 4.794 4.320 -0.003 0.000 0.259 163 K C -0.441 176.179 176.600 0.034 0.000 0.947 163 K CA -0.708 55.602 56.287 0.039 0.000 0.819 163 K CB 2.602 35.121 32.500 0.032 0.000 1.109 163 K HN -0.020 nan 8.250 nan 0.000 0.429 164 L N 3.216 124.454 121.223 0.026 0.000 2.325 164 L HA 0.527 4.865 4.340 -0.003 0.000 0.279 164 L C -0.160 176.726 176.870 0.026 0.000 1.054 164 L CA -1.061 53.791 54.840 0.019 0.000 0.804 164 L CB 1.460 43.525 42.059 0.011 0.000 1.200 164 L HN 0.387 nan 8.230 nan 0.000 0.436 165 V N 0.785 120.718 119.914 0.033 0.000 2.925 165 V HA 0.718 4.837 4.120 -0.003 0.000 0.311 165 V C -2.705 173.435 176.094 0.077 0.000 1.104 165 V CA -1.884 60.448 62.300 0.052 0.000 0.954 165 V CB 1.873 33.730 31.823 0.056 0.000 1.022 165 V HN 0.553 nan 8.190 nan 0.000 0.427 166 P HA 0.658 nan 4.420 nan 0.000 0.283 166 P C -1.477 175.960 177.300 0.228 0.000 1.271 166 P CA -0.373 62.795 63.100 0.114 0.000 0.841 166 P CB 1.944 33.681 31.700 0.062 0.000 1.122 167 F N 0.035 119.998 119.950 0.022 0.000 2.669 167 F HA 0.180 4.705 4.527 -0.002 0.000 0.315 167 F C -1.461 174.370 175.800 0.052 0.000 1.109 167 F CA -0.655 57.366 58.000 0.034 0.000 1.028 167 F CB 1.424 40.444 39.000 0.033 0.000 1.287 167 F HN 0.092 nan 8.300 nan 0.000 0.452 168 D N 4.922 125.001 120.400 -0.535 0.000 2.336 168 D HA 0.195 4.834 4.640 -0.003 0.000 0.249 168 D C -0.440 175.828 176.300 -0.053 0.000 1.213 168 D CA 0.302 54.169 54.000 -0.220 0.000 0.870 168 D CB 1.039 41.703 40.800 -0.226 0.000 1.076 168 D HN 0.524 nan 8.370 nan 0.000 0.483 169 E N 0.566 120.901 120.200 0.224 0.000 2.214 169 E HA 0.624 4.972 4.350 -0.003 0.000 0.274 169 E C 0.327 177.055 176.600 0.213 0.000 0.977 169 E CA -0.921 55.662 56.400 0.305 0.000 0.827 169 E CB 1.821 31.731 29.700 0.349 0.000 1.130 169 E HN 0.402 nan 8.360 nan 0.000 0.394 170 G N 0.290 109.077 108.800 -0.023 0.000 2.568 170 G HA2 0.553 4.512 3.960 -0.003 0.000 0.313 170 G HA3 0.553 4.512 3.960 -0.003 0.000 0.313 170 G C -1.419 173.173 174.900 -0.512 0.000 1.227 170 G CA -0.410 44.438 45.100 -0.420 0.000 0.979 170 G HN 0.600 nan 8.290 nan 0.000 0.486 171 C N 1.122 120.135 119.300 -0.477 0.000 3.006 171 C HA 0.421 4.880 4.460 -0.003 0.000 0.359 171 C C 0.945 175.900 174.990 -0.059 0.000 1.103 171 C CA -0.636 58.205 59.018 -0.294 0.000 1.286 171 C CB 0.707 28.172 27.740 -0.458 0.000 1.694 171 C HN 0.586 nan 8.230 nan 0.000 0.511 172 L N 3.583 124.801 121.223 -0.007 0.000 2.265 172 L HA 0.045 4.383 4.340 -0.003 0.000 0.215 172 L C 2.334 179.219 176.870 0.025 0.000 1.117 172 L CA 1.670 56.515 54.840 0.008 0.000 0.782 172 L CB -0.706 41.346 42.059 -0.012 0.000 0.914 172 L HN 0.818 nan 8.230 nan 0.000 0.441 173 S N -1.577 114.164 115.700 0.068 0.000 2.593 173 S HA 0.181 4.650 4.470 -0.003 0.000 0.217 173 S C 0.276 174.751 174.600 -0.208 0.000 0.966 173 S CA -0.030 58.144 58.200 -0.043 0.000 0.914 173 S CB -0.161 63.014 63.200 -0.042 0.000 0.776 173 S HN 0.239 nan 8.310 nan 0.000 0.523 174 F N 1.404 121.374 119.950 0.033 0.000 2.710 174 F HA 0.346 4.871 4.527 -0.003 0.000 0.345 174 F C -2.851 172.957 175.800 0.013 0.000 1.362 174 F CA -2.364 55.685 58.000 0.081 0.000 1.175 174 F CB 0.692 39.782 39.000 0.150 0.000 1.561 174 F HN -0.162 nan 8.300 nan 0.000 0.593 175 P HA -0.023 nan 4.420 nan 0.000 0.255 175 P C 0.979 178.349 177.300 0.117 0.000 1.151 175 P CA 1.441 64.599 63.100 0.097 0.000 0.767 175 P CB 0.309 32.058 31.700 0.081 0.000 0.736 176 G N 3.101 111.969 108.800 0.112 0.000 2.180 176 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.263 176 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.263 176 G C 0.198 175.235 174.900 0.228 0.000 0.989 176 G CA -0.214 45.031 45.100 0.241 0.000 0.692 176 G HN 0.517 nan 8.290 nan 0.000 0.526 177 I N 0.012 120.587 120.570 0.008 0.000 2.331 177 I HA 0.533 4.701 4.170 -0.003 0.000 0.292 177 I C -0.337 175.675 176.117 -0.175 0.000 0.998 177 I CA -0.922 60.422 61.300 0.073 0.000 1.267 177 I CB 1.036 39.151 38.000 0.192 0.000 1.386 177 I HN 0.018 nan 8.210 nan 0.000 0.476 178 Y N 4.790 125.162 120.300 0.121 0.000 2.386 178 Y HA 0.747 5.295 4.550 -0.003 0.000 0.334 178 Y C -0.004 175.912 175.900 0.027 0.000 1.002 178 Y CA -0.774 57.387 58.100 0.102 0.000 1.068 178 Y CB 2.032 40.517 38.460 0.042 0.000 1.203 178 Y HN 0.592 nan 8.280 nan 0.000 0.443 179 A N 1.765 124.662 122.820 0.130 0.000 2.587 179 A HA 0.606 4.924 4.320 -0.003 0.000 0.293 179 A C -1.274 176.311 177.584 0.001 0.000 1.087 179 A CA -0.996 51.041 52.037 -0.000 0.000 0.692 179 A CB 1.627 20.545 19.000 -0.137 0.000 1.291 179 A HN 0.715 nan 8.150 nan 0.000 0.407 180 E N 0.497 120.682 120.200 -0.026 0.000 2.344 180 E HA 0.474 4.822 4.350 -0.003 0.000 0.270 180 E C -1.153 175.445 176.600 -0.002 0.000 1.021 180 E CA -0.071 56.324 56.400 -0.009 0.000 0.887 180 E CB 0.665 30.353 29.700 -0.020 0.000 0.997 180 E HN 0.404 nan 8.360 nan 0.000 0.429 181 V N 4.689 124.637 119.914 0.057 0.000 2.709 181 V HA 0.286 4.404 4.120 -0.003 0.000 0.308 181 V C -0.501 175.634 176.094 0.068 0.000 1.062 181 V CA -0.950 61.380 62.300 0.050 0.000 0.901 181 V CB 2.026 33.907 31.823 0.096 0.000 1.003 181 V HN 0.484 nan 8.190 nan 0.000 0.425 182 V N 5.485 125.415 119.914 0.027 0.000 2.370 182 V HA 0.635 4.754 4.120 -0.003 0.000 0.283 182 V C 0.061 176.156 176.094 0.002 0.000 1.023 182 V CA -0.489 61.825 62.300 0.024 0.000 0.857 182 V CB 1.319 33.146 31.823 0.006 0.000 0.985 182 V HN 0.901 nan 8.190 nan 0.000 0.443 183 R N 4.012 124.516 120.500 0.007 0.000 2.799 183 R HA 0.519 4.857 4.340 -0.003 0.000 0.270 183 R C -2.986 173.298 176.300 -0.026 0.000 1.010 183 R CA -2.141 53.941 56.100 -0.029 0.000 0.916 183 R CB 2.056 32.342 30.300 -0.023 0.000 1.228 183 R HN 0.345 nan 8.270 nan 0.000 0.469 184 P HA -0.065 nan 4.420 nan 0.000 0.267 184 P C -0.078 177.229 177.300 0.010 0.000 1.200 184 P CA 0.092 63.186 63.100 -0.010 0.000 0.772 184 P CB 0.583 32.274 31.700 -0.015 0.000 0.855 185 Q N 1.077 120.892 119.800 0.024 0.000 2.369 185 Q HA 0.009 4.348 4.340 -0.003 0.000 0.206 185 Q C 0.125 176.133 176.000 0.014 0.000 0.963 185 Q CA 0.609 56.420 55.803 0.014 0.000 0.894 185 Q CB -0.056 28.693 28.738 0.018 0.000 0.965 185 Q HN 0.436 nan 8.270 nan 0.000 0.475 186 S N -0.613 115.107 115.700 0.033 0.000 2.596 186 S HA 0.716 5.184 4.470 -0.003 0.000 0.270 186 S C -0.619 174.010 174.600 0.049 0.000 1.155 186 S CA -0.349 57.867 58.200 0.026 0.000 0.827 186 S CB 2.094 65.303 63.200 0.015 0.000 1.130 186 S HN 0.477 nan 8.310 nan 0.000 0.467 187 V N -1.703 118.215 119.914 0.007 0.000 3.188 187 V HA 0.818 4.937 4.120 -0.003 0.000 0.305 187 V C -1.189 174.850 176.094 -0.092 0.000 1.232 187 V CA -1.024 61.272 62.300 -0.007 0.000 1.043 187 V CB 1.747 33.563 31.823 -0.012 0.000 1.068 187 V HN 1.259 nan 8.190 nan 0.000 0.439 188 K N 1.524 121.860 120.400 -0.105 0.000 2.413 188 K HA 0.785 5.104 4.320 -0.003 0.000 0.257 188 K C -1.878 174.617 176.600 -0.174 0.000 0.946 188 K CA -0.610 55.603 56.287 -0.123 0.000 0.823 188 K CB 1.631 34.079 32.500 -0.088 0.000 1.109 188 K HN 0.717 nan 8.250 nan 0.000 0.427 189 I N 2.144 122.583 120.570 -0.219 0.000 2.797 189 I HA 0.354 4.523 4.170 -0.003 0.000 0.307 189 I C -0.793 175.218 176.117 -0.177 0.000 1.033 189 I CA -0.576 60.578 61.300 -0.244 0.000 1.071 189 I CB 2.064 39.806 38.000 -0.430 0.000 1.255 189 I HN 0.572 nan 8.210 nan 0.000 0.445 190 D N 2.476 122.773 120.400 -0.172 0.000 2.649 190 D HA 0.861 5.500 4.640 -0.003 0.000 0.249 190 D C -1.008 175.130 176.300 -0.270 0.000 1.112 190 D CA -0.034 53.842 54.000 -0.205 0.000 0.850 190 D CB 2.071 42.798 40.800 -0.121 0.000 1.399 190 D HN 0.789 nan 8.370 nan 0.000 0.503 191 A N 2.175 124.682 122.820 -0.522 0.000 2.493 191 A HA 0.823 5.141 4.320 -0.003 0.000 0.300 191 A C -1.186 176.034 177.584 -0.607 0.000 1.152 191 A CA -0.776 50.955 52.037 -0.509 0.000 0.643 191 A CB 1.259 19.949 19.000 -0.517 0.000 1.316 191 A HN 0.440 nan 8.150 nan 0.000 0.469 192 R N 0.088 120.436 120.500 -0.252 0.000 2.854 192 R HA 0.532 4.870 4.340 -0.003 0.000 0.271 192 R C -1.069 175.407 176.300 0.293 0.000 0.996 192 R CA -0.698 55.389 56.100 -0.021 0.000 0.961 192 R CB 1.521 31.832 30.300 0.019 0.000 1.182 192 R HN 0.913 nan 8.270 nan 0.000 0.479 193 D N 1.318 121.931 120.400 0.354 0.000 2.539 193 D HA 0.065 4.703 4.640 -0.003 0.000 0.276 193 D C 1.302 177.752 176.300 0.249 0.000 1.206 193 D CA -0.606 53.600 54.000 0.344 0.000 1.081 193 D CB 0.507 41.428 40.800 0.202 0.000 1.142 193 D HN 0.586 nan 8.370 nan 0.000 0.595 194 I N -2.709 117.994 120.570 0.222 0.000 2.756 194 I HA -0.111 4.058 4.170 -0.003 0.000 0.262 194 I C 1.533 177.822 176.117 0.288 0.000 1.225 194 I CA 1.382 62.850 61.300 0.280 0.000 1.472 194 I CB -0.820 37.290 38.000 0.183 0.000 1.094 194 I HN 0.387 nan 8.210 nan 0.000 0.454 195 T N -2.376 112.243 114.554 0.109 0.000 3.107 195 T HA 0.429 4.778 4.350 -0.003 0.000 0.249 195 T C 1.556 176.098 174.700 -0.264 0.000 1.096 195 T CA 0.391 62.505 62.100 0.023 0.000 1.012 195 T CB 0.296 69.165 68.868 0.002 0.000 0.977 195 T HN 0.696 nan 8.240 nan 0.000 0.527 196 G N 1.084 109.519 108.800 -0.607 0.000 2.175 196 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.244 196 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.244 196 G C -0.218 174.347 174.900 -0.560 0.000 0.982 196 G CA -0.208 44.048 45.100 -1.407 0.000 0.641 196 G HN 0.559 nan 8.290 nan 0.000 0.527 197 E N 1.149 121.206 120.200 -0.238 0.000 2.338 197 E HA 0.342 4.690 4.350 -0.003 0.000 0.272 197 E C 1.003 177.609 176.600 0.009 0.000 1.029 197 E CA -0.275 56.072 56.400 -0.088 0.000 0.872 197 E CB 0.665 30.354 29.700 -0.018 0.000 1.015 197 E HN 0.513 nan 8.360 nan 0.000 0.417 198 R N 2.094 122.589 120.500 -0.007 0.000 2.560 198 R HA 0.521 4.860 4.340 -0.003 0.000 0.270 198 R C 0.158 176.532 176.300 0.123 0.000 1.074 198 R CA -0.319 55.773 56.100 -0.015 0.000 1.140 198 R CB 0.409 30.674 30.300 -0.059 0.000 1.073 198 R HN 0.452 nan 8.270 nan 0.000 0.527 199 F N -2.734 117.207 119.950 -0.016 0.000 2.693 199 F HA 0.567 5.093 4.527 -0.002 0.000 0.309 199 F C -1.416 174.376 175.800 -0.014 0.000 1.129 199 F CA -0.982 57.009 58.000 -0.015 0.000 0.948 199 F CB 1.588 40.581 39.000 -0.012 0.000 1.315 199 F HN 0.277 nan 8.300 nan 0.000 0.447 200 S N 2.065 117.893 115.700 0.213 0.000 2.541 200 S HA 0.898 5.366 4.470 -0.003 0.000 0.280 200 S C -0.893 173.803 174.600 0.160 0.000 1.112 200 S CA -0.616 57.631 58.200 0.079 0.000 0.925 200 S CB 1.777 64.980 63.200 0.005 0.000 1.067 200 S HN 0.933 nan 8.310 nan 0.000 0.479 201 I N -1.552 119.075 120.570 0.095 0.000 3.195 201 I HA 0.770 4.938 4.170 -0.003 0.000 0.313 201 I C -1.047 175.061 176.117 -0.015 0.000 1.237 201 I CA -0.820 60.522 61.300 0.070 0.000 0.963 201 I CB 2.208 40.285 38.000 0.129 0.000 1.278 201 I HN 0.413 nan 8.210 nan 0.000 0.460 202 S N 3.006 118.697 115.700 -0.015 0.000 2.473 202 S HA 0.746 5.215 4.470 -0.003 0.000 0.307 202 S C -0.590 173.990 174.600 -0.033 0.000 1.094 202 S CA -0.626 57.549 58.200 -0.041 0.000 1.070 202 S CB 1.362 64.547 63.200 -0.025 0.000 1.019 202 S HN 0.399 nan 8.310 nan 0.000 0.480 203 L N 2.691 123.877 121.223 -0.063 0.000 2.342 203 L HA 0.795 5.134 4.340 -0.003 0.000 0.271 203 L C 0.182 177.041 176.870 -0.017 0.000 1.008 203 L CA -0.495 54.327 54.840 -0.029 0.000 0.818 203 L CB 2.068 44.098 42.059 -0.050 0.000 1.296 203 L HN 0.812 nan 8.230 nan 0.000 0.427 204 S N 0.672 116.373 115.700 0.002 0.000 2.752 204 S HA 0.743 5.212 4.470 -0.003 0.000 0.284 204 S C -0.297 174.299 174.600 -0.007 0.000 1.189 204 S CA -0.925 57.274 58.200 -0.002 0.000 0.835 204 S CB 2.301 65.502 63.200 0.003 0.000 1.192 204 S HN 0.748 nan 8.310 nan 0.000 0.506 205 R N -1.298 119.191 120.500 -0.018 0.000 3.794 205 R HA -0.227 4.111 4.340 -0.003 0.000 0.485 205 R C 1.149 177.396 176.300 -0.089 0.000 0.241 205 R CA 0.911 56.990 56.100 -0.035 0.000 1.522 205 R CB -1.647 28.649 30.300 -0.006 0.000 0.988 205 R HN 0.651 nan 8.270 nan 0.000 0.570 206 L N 1.884 123.051 121.223 -0.092 0.000 2.046 206 L HA -0.034 4.304 4.340 -0.003 0.000 0.208 206 L C -0.957 175.847 176.870 -0.109 0.000 1.077 206 L CA 2.059 56.804 54.840 -0.159 0.000 0.747 206 L CB -1.055 40.954 42.059 -0.083 0.000 0.896 206 L HN 0.424 nan 8.230 nan 0.000 0.432 207 P HA -0.144 nan 4.420 nan 0.000 0.216 207 P C 1.501 178.776 177.300 -0.042 0.000 1.150 207 P CA 1.917 65.056 63.100 0.065 0.000 0.837 207 P CB -0.152 31.685 31.700 0.229 0.000 0.786 208 A N -0.470 122.340 122.820 -0.016 0.000 1.930 208 A HA -0.193 4.125 4.320 -0.003 0.000 0.217 208 A C 2.385 179.970 177.584 0.002 0.000 1.175 208 A CA 1.622 53.666 52.037 0.011 0.000 0.627 208 A CB -0.963 18.035 19.000 -0.003 0.000 0.815 208 A HN -0.026 nan 8.150 nan 0.000 0.443 209 R N 0.445 120.881 120.500 -0.107 0.000 2.066 209 R HA 0.026 4.365 4.340 -0.003 0.000 0.232 209 R C 1.745 177.954 176.300 -0.152 0.000 1.131 209 R CA 1.761 57.767 56.100 -0.157 0.000 0.955 209 R CB -0.910 29.174 30.300 -0.359 0.000 0.851 209 R HN 0.553 nan 8.270 nan 0.000 0.432 210 I N 0.031 120.458 120.570 -0.237 0.000 2.226 210 I HA -0.249 3.920 4.170 -0.003 0.000 0.245 210 I C 2.061 177.977 176.117 -0.334 0.000 1.100 210 I CA 1.285 62.405 61.300 -0.299 0.000 1.374 210 I CB -0.400 37.340 38.000 -0.432 0.000 1.057 210 I HN 0.122 nan 8.210 nan 0.000 0.413 211 F N 1.911 121.555 119.950 -0.511 0.000 2.095 211 F HA -0.291 4.234 4.527 -0.003 0.000 0.298 211 F C 2.593 178.350 175.800 -0.071 0.000 1.104 211 F CA 1.852 59.654 58.000 -0.330 0.000 1.232 211 F CB -0.399 38.480 39.000 -0.203 0.000 0.987 211 F HN 0.046 nan 8.300 nan 0.000 0.475 212 Q N -1.203 118.513 119.800 -0.141 0.000 2.084 212 Q HA -0.263 4.075 4.340 -0.003 0.000 0.202 212 Q C 2.124 178.029 176.000 -0.159 0.000 0.978 212 Q CA 1.803 57.515 55.803 -0.151 0.000 0.844 212 Q CB -0.567 28.176 28.738 0.009 0.000 0.898 212 Q HN 0.667 nan 8.270 nan 0.000 0.426 213 H N 0.826 119.778 119.070 -0.196 0.000 2.352 213 H HA -0.119 4.435 4.556 -0.003 0.000 0.299 213 H C 1.727 176.913 175.328 -0.236 0.000 1.097 213 H CA 1.656 57.585 56.048 -0.198 0.000 1.311 213 H CB 0.345 30.016 29.762 -0.151 0.000 1.377 213 H HN 0.120 nan 8.280 nan 0.000 0.504 214 E N -0.357 119.791 120.200 -0.087 0.000 2.158 214 E HA -0.160 4.188 4.350 -0.003 0.000 0.191 214 E C 1.915 178.410 176.600 -0.175 0.000 0.982 214 E CA 0.656 57.037 56.400 -0.031 0.000 0.823 214 E CB -0.554 29.141 29.700 -0.008 0.000 0.766 214 E HN 0.622 nan 8.360 nan 0.000 0.468 215 Y N 2.483 122.487 120.300 -0.493 0.000 2.224 215 Y HA -0.186 4.363 4.550 -0.002 0.000 0.289 215 Y C 1.625 177.358 175.900 -0.278 0.000 1.146 215 Y CA 1.607 59.429 58.100 -0.463 0.000 1.182 215 Y CB -0.010 38.038 38.460 -0.687 0.000 0.983 215 Y HN -0.087 nan 8.280 nan 0.000 0.524 216 D N -0.924 119.285 120.400 -0.319 0.000 2.123 216 D HA -0.197 4.442 4.640 -0.003 0.000 0.196 216 D C 2.127 178.205 176.300 -0.369 0.000 0.992 216 D CA 1.591 55.372 54.000 -0.365 0.000 0.833 216 D CB -0.451 40.116 40.800 -0.387 0.000 0.954 216 D HN 0.464 nan 8.370 nan 0.000 0.455 217 H N 0.236 119.113 119.070 -0.322 0.000 2.390 217 H HA -0.055 4.499 4.556 -0.003 0.000 0.298 217 H C 2.268 177.452 175.328 -0.240 0.000 1.106 217 H CA 0.716 56.614 56.048 -0.250 0.000 1.297 217 H CB -0.311 29.326 29.762 -0.207 0.000 1.375 217 H HN 0.216 nan 8.280 nan 0.000 0.509 218 L N 0.495 121.607 121.223 -0.184 0.000 2.275 218 L HA -0.094 4.244 4.340 -0.003 0.000 0.215 218 L C 1.566 178.267 176.870 -0.281 0.000 1.119 218 L CA 0.826 55.523 54.840 -0.239 0.000 0.790 218 L CB -0.084 41.791 42.059 -0.307 0.000 0.919 218 L HN 0.118 nan 8.230 nan 0.000 0.443 219 E N 0.146 120.141 120.200 -0.340 0.000 2.444 219 E HA 0.104 4.452 4.350 -0.003 0.000 0.191 219 E C 1.380 177.878 176.600 -0.170 0.000 1.041 219 E CA 0.566 56.806 56.400 -0.268 0.000 0.883 219 E CB 0.550 30.069 29.700 -0.302 0.000 1.024 219 E HN 0.425 nan 8.360 nan 0.000 0.470 220 G N 1.106 109.823 108.800 -0.139 0.000 2.155 220 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.257 220 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.257 220 G C 0.403 175.235 174.900 -0.113 0.000 0.983 220 G CA 0.523 45.570 45.100 -0.088 0.000 0.676 220 G HN 0.188 nan 8.290 nan 0.000 0.528 221 V N 1.170 120.975 119.914 -0.182 0.000 2.407 221 V HA 0.625 4.744 4.120 -0.003 0.000 0.278 221 V C 0.434 176.329 176.094 -0.332 0.000 1.037 221 V CA -0.854 61.301 62.300 -0.241 0.000 0.900 221 V CB 1.520 33.197 31.823 -0.243 0.000 0.983 221 V HN 0.220 nan 8.190 nan 0.000 0.459 222 L N 5.047 126.056 121.223 -0.357 0.000 2.343 222 L HA 0.413 4.751 4.340 -0.003 0.000 0.275 222 L C 0.955 177.597 176.870 -0.380 0.000 1.056 222 L CA -0.311 54.317 54.840 -0.354 0.000 0.804 222 L CB 1.025 42.932 42.059 -0.254 0.000 1.203 222 L HN 0.703 nan 8.230 nan 0.000 0.440 223 F N 1.903 121.512 119.950 -0.568 0.000 2.236 223 F HA -0.233 4.292 4.527 -0.003 0.000 0.302 223 F C 1.723 177.332 175.800 -0.318 0.000 1.073 223 F CA 1.053 58.812 58.000 -0.402 0.000 1.336 223 F CB -1.859 37.018 39.000 -0.205 0.000 1.040 223 F HN 0.462 nan 8.300 nan 0.000 0.507 224 F N 0.559 120.131 119.950 -0.630 0.000 2.502 224 F HA 0.097 4.622 4.527 -0.002 0.000 0.298 224 F C 1.541 177.144 175.800 -0.328 0.000 1.111 224 F CA 0.629 58.225 58.000 -0.674 0.000 1.445 224 F CB -1.392 37.187 39.000 -0.702 0.000 1.081 224 F HN -0.109 nan 8.300 nan 0.000 0.558 225 D N 1.301 121.310 120.400 -0.651 0.000 2.178 225 D HA -0.117 4.522 4.640 -0.003 0.000 0.201 225 D C 1.777 177.952 176.300 -0.208 0.000 0.980 225 D CA 1.183 54.931 54.000 -0.419 0.000 0.842 225 D CB -0.258 40.276 40.800 -0.444 0.000 0.948 225 D HN 0.471 nan 8.370 nan 0.000 0.472 226 R N -0.653 119.728 120.500 -0.198 0.000 2.393 226 R HA 0.275 4.613 4.340 -0.003 0.000 0.244 226 R C 0.636 176.875 176.300 -0.102 0.000 0.920 226 R CA -0.171 55.852 56.100 -0.129 0.000 1.076 226 R CB 0.358 30.589 30.300 -0.116 0.000 1.119 226 R HN 0.148 nan 8.270 nan 0.000 0.524 227 M N 1.061 120.589 119.600 -0.119 0.000 2.247 227 M HA 0.119 4.598 4.480 -0.003 0.000 0.326 227 M C 0.828 177.087 176.300 -0.069 0.000 1.134 227 M CA -0.177 55.059 55.300 -0.106 0.000 1.136 227 M CB 1.054 33.561 32.600 -0.156 0.000 1.454 227 M HN 0.028 nan 8.290 nan 0.000 0.467 228 T N -2.281 112.239 114.554 -0.057 0.000 2.766 228 T HA 0.092 4.441 4.350 -0.003 0.000 0.295 228 T C 0.321 174.996 174.700 -0.041 0.000 1.024 228 T CA -0.556 61.519 62.100 -0.042 0.000 1.018 228 T CB 0.437 69.284 68.868 -0.034 0.000 1.002 228 T HN 0.609 nan 8.240 nan 0.000 0.532 229 D N 0.051 120.433 120.400 -0.030 0.000 2.117 229 D HA -0.088 4.551 4.640 -0.003 0.000 0.197 229 D C 2.318 178.597 176.300 -0.035 0.000 0.987 229 D CA 1.358 55.342 54.000 -0.028 0.000 0.829 229 D CB -0.181 40.608 40.800 -0.019 0.000 0.961 229 D HN 0.656 nan 8.370 nan 0.000 0.460 230 Q N 0.149 119.929 119.800 -0.033 0.000 2.050 230 Q HA -0.119 4.219 4.340 -0.003 0.000 0.202 230 Q C 2.478 178.452 176.000 -0.044 0.000 0.980 230 Q CA 1.593 57.376 55.803 -0.033 0.000 0.840 230 Q CB -0.113 28.609 28.738 -0.027 0.000 0.898 230 Q HN 0.402 nan 8.270 nan 0.000 0.424 231 V N -1.166 118.717 119.914 -0.052 0.000 2.515 231 V HA -0.184 3.935 4.120 -0.003 0.000 0.250 231 V C 2.113 178.152 176.094 -0.092 0.000 1.058 231 V CA 1.210 63.469 62.300 -0.068 0.000 1.064 231 V CB -0.733 31.045 31.823 -0.075 0.000 0.675 231 V HN 0.220 nan 8.190 nan 0.000 0.461 232 L N 1.531 122.700 121.223 -0.090 0.000 2.046 232 L HA -0.098 4.241 4.340 -0.003 0.000 0.208 232 L C 2.202 179.010 176.870 -0.103 0.000 1.077 232 L CA 2.252 57.026 54.840 -0.110 0.000 0.747 232 L CB -1.108 40.907 42.059 -0.073 0.000 0.896 232 L HN 0.289 nan 8.230 nan 0.000 0.432 233 D N -0.707 119.651 120.400 -0.070 0.000 2.149 233 D HA -0.181 4.457 4.640 -0.003 0.000 0.198 233 D C 2.373 178.639 176.300 -0.057 0.000 0.990 233 D CA 1.570 55.536 54.000 -0.058 0.000 0.839 233 D CB -0.257 40.519 40.800 -0.040 0.000 0.948 233 D HN 0.573 nan 8.370 nan 0.000 0.460 234 S N 0.576 116.242 115.700 -0.057 0.000 2.465 234 S HA -0.153 4.315 4.470 -0.003 0.000 0.241 234 S C 1.749 176.319 174.600 -0.050 0.000 1.000 234 S CA 0.833 59.006 58.200 -0.046 0.000 0.964 234 S CB -0.627 62.547 63.200 -0.043 0.000 0.763 234 S HN 0.567 nan 8.310 nan 0.000 0.512 235 I N -3.905 116.617 120.570 -0.079 0.000 3.994 235 I HA 0.454 4.622 4.170 -0.003 0.000 0.323 235 I C 1.621 177.679 176.117 -0.097 0.000 1.501 235 I CA -0.795 60.456 61.300 -0.080 0.000 1.112 235 I CB 0.256 38.187 38.000 -0.116 0.000 1.254 235 I HN -0.066 nan 8.210 nan 0.000 0.495 236 R N 1.606 122.050 120.500 -0.093 0.000 2.083 236 R HA -0.119 4.219 4.340 -0.003 0.000 0.237 236 R C 1.788 178.058 176.300 -0.050 0.000 1.137 236 R CA 2.013 58.057 56.100 -0.093 0.000 0.951 236 R CB -0.119 30.140 30.300 -0.069 0.000 0.851 236 R HN 0.411 nan 8.270 nan 0.000 0.434 237 E N 0.712 120.897 120.200 -0.025 0.000 2.110 237 E HA -0.192 4.156 4.350 -0.003 0.000 0.193 237 E C 1.890 178.500 176.600 0.018 0.000 0.988 237 E CA 1.260 57.660 56.400 -0.001 0.000 0.804 237 E CB -0.127 29.575 29.700 0.004 0.000 0.745 237 E HN 0.319 nan 8.360 nan 0.000 0.458 238 E N 0.809 121.020 120.200 0.019 0.000 2.058 238 E HA -0.113 4.235 4.350 -0.003 0.000 0.194 238 E C 2.270 178.926 176.600 0.093 0.000 0.997 238 E CA 0.755 57.189 56.400 0.057 0.000 0.801 238 E CB -0.348 29.388 29.700 0.059 0.000 0.746 238 E HN 0.213 nan 8.360 nan 0.000 0.450 239 L N 0.339 121.598 121.223 0.059 0.000 2.141 239 L HA -0.136 4.202 4.340 -0.003 0.000 0.209 239 L C 2.471 179.445 176.870 0.174 0.000 1.094 239 L CA 1.131 56.055 54.840 0.140 0.000 0.763 239 L CB -0.345 41.646 42.059 -0.114 0.000 0.908 239 L HN 0.188 nan 8.230 nan 0.000 0.437 240 E N 0.434 120.678 120.200 0.072 0.000 2.106 240 E HA -0.204 4.144 4.350 -0.003 0.000 0.192 240 E C 2.255 178.889 176.600 0.058 0.000 0.984 240 E CA 1.046 57.479 56.400 0.054 0.000 0.806 240 E CB 0.048 29.762 29.700 0.024 0.000 0.750 240 E HN 0.463 nan 8.360 nan 0.000 0.458 241 A N 0.565 123.423 122.820 0.064 0.000 1.969 241 A HA -0.114 4.204 4.320 -0.003 0.000 0.218 241 A C 2.069 179.692 177.584 0.066 0.000 1.169 241 A CA 0.810 52.882 52.037 0.058 0.000 0.635 241 A CB -0.399 18.637 19.000 0.059 0.000 0.810 241 A HN 0.242 nan 8.150 nan 0.000 0.445 242 L N -1.023 120.257 121.223 0.095 0.000 2.156 242 L HA -0.130 4.208 4.340 -0.003 0.000 0.208 242 L C 2.467 179.342 176.870 0.008 0.000 1.095 242 L CA 1.192 56.077 54.840 0.075 0.000 0.770 242 L CB -0.438 41.714 42.059 0.154 0.000 0.914 242 L HN 0.439 nan 8.230 nan 0.000 0.439 243 E N -0.117 120.077 120.200 -0.009 0.000 2.072 243 E HA -0.177 4.172 4.350 -0.003 0.000 0.191 243 E C 2.123 178.753 176.600 0.050 0.000 0.985 243 E CA 0.810 57.180 56.400 -0.049 0.000 0.801 243 E CB 0.179 29.856 29.700 -0.038 0.000 0.750 243 E HN 0.257 nan 8.360 nan 0.000 0.452 244 K N 0.910 121.336 120.400 0.042 0.000 2.031 244 K HA -0.115 4.203 4.320 -0.003 0.000 0.205 244 K C 2.067 178.689 176.600 0.036 0.000 1.049 244 K CA 0.936 57.245 56.287 0.038 0.000 0.939 244 K CB -0.267 32.249 32.500 0.026 0.000 0.717 244 K HN -0.091 nan 8.250 nan 0.000 0.438 245 K N 0.979 121.404 120.400 0.041 0.000 2.103 245 K HA -0.194 4.124 4.320 -0.003 0.000 0.207 245 K C 2.115 178.731 176.600 0.027 0.000 1.048 245 K CA 1.223 57.528 56.287 0.029 0.000 0.930 245 K CB -0.652 31.871 32.500 0.037 0.000 0.716 245 K HN 0.163 nan 8.250 nan 0.000 0.444 246 Y N 1.310 121.567 120.300 -0.071 0.000 2.145 246 Y HA -0.122 4.427 4.550 -0.002 0.000 0.286 246 Y C 1.716 177.576 175.900 -0.067 0.000 1.145 246 Y CA 2.180 60.228 58.100 -0.088 0.000 1.148 246 Y CB -0.136 38.239 38.460 -0.141 0.000 0.981 246 Y HN 0.247 nan 8.280 nan 0.000 0.507 247 E N -0.119 120.053 120.200 -0.047 0.000 2.077 247 E HA -0.241 4.107 4.350 -0.003 0.000 0.193 247 E C 2.207 178.720 176.600 -0.144 0.000 0.989 247 E CA 1.288 57.620 56.400 -0.113 0.000 0.800 247 E CB -0.201 29.502 29.700 0.005 0.000 0.746 247 E HN 0.573 nan 8.360 nan 0.000 0.452 248 E N 1.011 121.157 120.200 -0.089 0.000 2.072 248 E HA -0.225 4.124 4.350 -0.003 0.000 0.191 248 E C 2.064 178.601 176.600 -0.105 0.000 0.985 248 E CA 0.982 57.337 56.400 -0.075 0.000 0.801 248 E CB 0.101 29.777 29.700 -0.040 0.000 0.750 248 E HN 0.045 nan 8.360 nan 0.000 0.452 249 K N -0.080 120.239 120.400 -0.136 0.000 2.007 249 K HA -0.102 4.216 4.320 -0.003 0.000 0.206 249 K C 2.255 178.739 176.600 -0.194 0.000 1.047 249 K CA 1.859 58.062 56.287 -0.140 0.000 0.937 249 K CB -0.156 32.273 32.500 -0.119 0.000 0.718 249 K HN 0.146 nan 8.250 nan 0.000 0.438 250 T N -3.504 110.846 114.554 -0.340 0.000 2.978 250 T HA 0.143 4.492 4.350 -0.003 0.000 0.262 250 T C 1.470 176.027 174.700 -0.237 0.000 1.063 250 T CA 0.956 62.851 62.100 -0.342 0.000 1.140 250 T CB 0.033 68.538 68.868 -0.605 0.000 0.886 250 T HN 0.455 nan 8.240 nan 0.000 0.470 251 G N 1.067 109.731 108.800 -0.226 0.000 2.175 251 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.244 251 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.244 251 G C -0.137 174.691 174.900 -0.119 0.000 0.982 251 G CA 0.185 45.203 45.100 -0.135 0.000 0.641 251 G HN 0.671 nan 8.290 nan 0.000 0.527 252 L N 0.466 121.584 121.223 -0.175 0.000 2.330 252 L HA 0.603 4.941 4.340 -0.003 0.000 0.271 252 L C -2.276 174.590 176.870 -0.006 0.000 1.013 252 L CA -2.610 52.180 54.840 -0.083 0.000 0.816 252 L CB 1.905 43.925 42.059 -0.065 0.000 1.287 252 L HN -0.168 nan 8.230 nan 0.000 0.435 253 P HA 0.121 nan 4.420 nan 0.000 0.280 253 P C -0.831 176.581 177.300 0.186 0.000 1.244 253 P CA -0.473 62.684 63.100 0.095 0.000 0.784 253 P CB 1.122 32.852 31.700 0.050 0.000 0.913 254 S N 2.987 118.797 115.700 0.182 0.000 2.610 254 S HA 0.435 4.903 4.470 -0.003 0.000 0.273 254 S C -2.213 172.353 174.600 -0.055 0.000 1.274 254 S CA -1.383 56.830 58.200 0.022 0.000 1.023 254 S CB 0.360 63.481 63.200 -0.132 0.000 0.962 254 S HN 0.198 nan 8.310 nan 0.000 0.523 255 P HA 0.135 nan 4.420 nan 0.000 0.226 255 P C 0.608 177.890 177.300 -0.030 0.000 1.758 255 P CA -0.243 62.825 63.100 -0.053 0.000 0.896 255 P CB -0.163 31.504 31.700 -0.055 0.000 1.784 256 E N 1.156 121.333 120.200 -0.039 0.000 3.787 256 E HA 0.005 4.354 4.350 -0.003 0.000 0.418 256 E C 0.532 177.178 176.600 0.076 0.000 1.529 256 E CA 0.349 56.755 56.400 0.010 0.000 2.366 256 E CB 0.135 29.831 29.700 -0.007 0.000 1.118 256 E HN -0.010 nan 8.360 nan 0.000 0.671 257 R N 0.000 120.544 120.500 0.074 0.000 2.786 257 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 257 R CA 0.000 56.137 56.100 0.061 0.000 0.921 257 R CB 0.000 30.335 30.300 0.058 0.000 0.687 257 R HN 0.000 nan 8.270 nan 0.000 0.535