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 1s0p_1_B DATA FIRST_RESID 51 DATA SEQUENCE SVKEFQNLVD QHITPFVALS KKLAPEVGNQ VEQLVKAIDA EKALINTASQ DATA SEQUENCE SKKPSQETLL ELIKPLNNFA AEVGKIRDSN RSSKFFNNLS AISESIGFLS DATA SEQUENCE WVVVEPTPGP HVAEMRGSAE FYTNRILKEF KGVNQDQVDW VSNYVNFLKD DATA SEQUENCE LEKYIKQYHT TGLTWNPKGG DAKSAT 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 51 S HA 0.000 nan 4.470 nan 0.000 0.327 51 S C 0.000 174.669 174.600 0.115 0.000 1.055 51 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 51 S CB 0.000 63.140 63.200 -0.100 0.000 0.593 52 V N 2.011 121.975 119.914 0.083 0.000 2.343 52 V HA -0.117 3.988 4.120 -0.024 0.000 0.247 52 V C 2.725 178.877 176.094 0.097 0.000 1.051 52 V CA 2.357 64.710 62.300 0.088 0.000 1.036 52 V CB -0.833 31.015 31.823 0.042 0.000 0.654 52 V HN 0.962 nan 8.190 nan 0.000 0.451 53 K N -0.566 119.865 120.400 0.051 0.000 2.097 53 K HA -0.150 4.155 4.320 -0.024 0.000 0.205 53 K C 2.198 178.810 176.600 0.019 0.000 1.050 53 K CA 1.053 57.361 56.287 0.035 0.000 0.938 53 K CB -0.002 32.512 32.500 0.024 0.000 0.718 53 K HN 0.376 nan 8.250 nan 0.000 0.442 54 E N -0.068 120.131 120.200 -0.001 0.000 2.150 54 E HA -0.173 4.163 4.350 -0.024 0.000 0.193 54 E C 1.678 178.217 176.600 -0.101 0.000 0.985 54 E CA 0.770 57.156 56.400 -0.023 0.000 0.814 54 E CB -0.191 29.453 29.700 -0.094 0.000 0.752 54 E HN 0.310 nan 8.360 nan 0.000 0.466 55 F N 1.961 121.724 119.950 -0.312 0.000 2.113 55 F HA -0.243 4.269 4.527 -0.025 0.000 0.297 55 F C 2.620 178.314 175.800 -0.176 0.000 1.103 55 F CA 1.695 59.412 58.000 -0.471 0.000 1.248 55 F CB 0.039 38.821 39.000 -0.363 0.000 0.999 55 F HN -0.022 nan 8.300 nan 0.000 0.475 56 Q N 1.014 120.826 119.800 0.019 0.000 2.124 56 Q HA -0.217 4.108 4.340 -0.024 0.000 0.202 56 Q C 1.759 177.693 176.000 -0.110 0.000 0.977 56 Q CA 2.069 57.848 55.803 -0.040 0.000 0.850 56 Q CB -0.615 28.142 28.738 0.032 0.000 0.901 56 Q HN 0.354 nan 8.270 nan 0.000 0.429 57 N N -0.169 118.475 118.700 -0.093 0.000 2.149 57 N HA -0.136 4.590 4.740 -0.024 0.000 0.188 57 N C 1.594 177.024 175.510 -0.134 0.000 1.019 57 N CA 1.326 54.320 53.050 -0.094 0.000 0.857 57 N CB -0.263 38.190 38.487 -0.056 0.000 0.997 57 N HN 0.339 nan 8.380 nan 0.000 0.426 58 L N 0.069 121.185 121.223 -0.177 0.000 2.056 58 L HA -0.095 4.231 4.340 -0.024 0.000 0.207 58 L C 2.180 179.033 176.870 -0.028 0.000 1.078 58 L CA 0.691 55.478 54.840 -0.089 0.000 0.749 58 L CB -0.525 41.420 42.059 -0.189 0.000 0.901 58 L HN -0.031 nan 8.230 nan 0.000 0.433 59 V N -0.146 119.665 119.914 -0.171 0.000 2.343 59 V HA -0.279 3.827 4.120 -0.024 0.000 0.247 59 V C 2.129 178.143 176.094 -0.134 0.000 1.051 59 V CA 1.898 64.090 62.300 -0.180 0.000 1.036 59 V CB -0.534 31.162 31.823 -0.212 0.000 0.654 59 V HN 0.423 nan 8.190 nan 0.000 0.451 60 D N -0.536 119.789 120.400 -0.125 0.000 2.117 60 D HA -0.138 4.488 4.640 -0.024 0.000 0.197 60 D C 2.389 178.602 176.300 -0.144 0.000 0.987 60 D CA 0.986 54.922 54.000 -0.108 0.000 0.829 60 D CB -0.259 40.486 40.800 -0.092 0.000 0.961 60 D HN 0.367 nan 8.370 nan 0.000 0.460 61 Q N -0.162 119.499 119.800 -0.231 0.000 2.079 61 Q HA -0.105 4.220 4.340 -0.024 0.000 0.200 61 Q C 1.895 177.644 176.000 -0.419 0.000 0.974 61 Q CA 1.258 56.822 55.803 -0.398 0.000 0.840 61 Q CB -0.219 28.119 28.738 -0.667 0.000 0.898 61 Q HN 0.607 nan 8.270 nan 0.000 0.430 62 H N -1.625 117.413 119.070 -0.054 0.000 2.501 62 H HA 0.194 4.735 4.556 -0.024 0.000 0.281 62 H C 2.109 177.358 175.328 -0.131 0.000 0.988 62 H CA 0.110 56.113 56.048 -0.076 0.000 1.232 62 H CB 0.207 29.944 29.762 -0.041 0.000 1.455 62 H HN 0.071 nan 8.280 nan 0.000 0.501 63 I N 1.179 121.697 120.570 -0.088 0.000 2.286 63 I HA -0.154 4.002 4.170 -0.024 0.000 0.245 63 I C 2.339 178.458 176.117 0.003 0.000 1.104 63 I CA 1.156 62.369 61.300 -0.145 0.000 1.397 63 I CB -0.451 37.339 38.000 -0.349 0.000 1.072 63 I HN 0.101 nan 8.210 nan 0.000 0.417 64 T N 1.793 116.327 114.554 -0.034 0.000 2.684 64 T HA -0.100 4.236 4.350 -0.024 0.000 0.267 64 T C -0.379 174.331 174.700 0.017 0.000 1.036 64 T CA 1.798 63.888 62.100 -0.016 0.000 1.148 64 T CB -1.428 67.417 68.868 -0.038 0.000 0.863 64 T HN 0.296 nan 8.240 nan 0.000 0.436 65 P HA -0.045 nan 4.420 nan 0.000 0.219 65 P C 1.378 178.736 177.300 0.098 0.000 1.150 65 P CA 0.827 63.956 63.100 0.049 0.000 0.814 65 P CB -0.230 31.498 31.700 0.046 0.000 0.787 66 F N 1.247 121.157 119.950 -0.068 0.000 2.171 66 F HA -0.162 4.350 4.527 -0.024 0.000 0.300 66 F C 2.044 177.810 175.800 -0.058 0.000 1.090 66 F CA 1.180 59.113 58.000 -0.113 0.000 1.293 66 F CB -0.864 38.006 39.000 -0.216 0.000 1.013 66 F HN -0.315 nan 8.300 nan 0.000 0.486 67 V N 0.319 120.225 119.914 -0.014 0.000 2.343 67 V HA -0.283 3.823 4.120 -0.024 0.000 0.247 67 V C 2.734 178.770 176.094 -0.097 0.000 1.051 67 V CA 1.730 63.968 62.300 -0.102 0.000 1.036 67 V CB -1.541 30.258 31.823 -0.041 0.000 0.654 67 V HN 0.456 nan 8.190 nan 0.000 0.451 68 A N -0.236 122.556 122.820 -0.048 0.000 1.902 68 A HA -0.147 4.159 4.320 -0.024 0.000 0.217 68 A C 2.214 179.770 177.584 -0.046 0.000 1.181 68 A CA 1.738 53.750 52.037 -0.042 0.000 0.623 68 A CB -0.548 18.441 19.000 -0.019 0.000 0.818 68 A HN 0.490 nan 8.150 nan 0.000 0.443 69 L N -0.327 120.888 121.223 -0.015 0.000 2.083 69 L HA -0.183 4.143 4.340 -0.024 0.000 0.209 69 L C 2.866 179.720 176.870 -0.027 0.000 1.083 69 L CA 1.360 56.216 54.840 0.026 0.000 0.752 69 L CB -0.459 41.697 42.059 0.163 0.000 0.899 69 L HN 0.348 nan 8.230 nan 0.000 0.433 70 S N 0.097 115.749 115.700 -0.079 0.000 2.380 70 S HA -0.214 4.242 4.470 -0.024 0.000 0.213 70 S C 1.827 176.311 174.600 -0.192 0.000 1.037 70 S CA 1.349 59.462 58.200 -0.145 0.000 1.034 70 S CB -0.295 62.771 63.200 -0.224 0.000 1.022 70 S HN 0.305 nan 8.310 nan 0.000 0.418 71 K N 1.125 121.431 120.400 -0.157 0.000 2.163 71 K HA -0.256 4.049 4.320 -0.024 0.000 0.210 71 K C 2.154 178.659 176.600 -0.158 0.000 1.048 71 K CA 1.744 57.944 56.287 -0.145 0.000 0.928 71 K CB -0.201 32.238 32.500 -0.103 0.000 0.716 71 K HN 0.232 nan 8.250 nan 0.000 0.459 72 K N 1.173 121.487 120.400 -0.143 0.000 2.057 72 K HA -0.062 4.244 4.320 -0.024 0.000 0.206 72 K C 1.960 178.434 176.600 -0.210 0.000 1.050 72 K CA 0.821 57.025 56.287 -0.137 0.000 0.935 72 K CB 0.017 32.461 32.500 -0.093 0.000 0.715 72 K HN 0.038 nan 8.250 nan 0.000 0.439 73 L N -0.099 120.943 121.223 -0.302 0.000 2.017 73 L HA -0.028 4.298 4.340 -0.024 0.000 0.208 73 L C 0.605 177.001 176.870 -0.791 0.000 1.073 73 L CA 0.815 55.360 54.840 -0.492 0.000 0.745 73 L CB -0.165 41.521 42.059 -0.622 0.000 0.894 73 L HN 0.256 nan 8.230 nan 0.000 0.432 74 A N -2.294 120.099 122.820 -0.711 0.000 2.594 74 A HA 0.429 4.735 4.320 -0.024 0.000 0.296 74 A C -2.225 175.143 177.584 -0.360 0.000 1.056 74 A CA -0.787 50.857 52.037 -0.656 0.000 0.693 74 A CB 0.537 18.832 19.000 -1.174 0.000 1.278 74 A HN -0.173 nan 8.150 nan 0.000 0.408 75 P HA -0.156 nan 4.420 nan 0.000 0.218 75 P C 1.001 178.229 177.300 -0.120 0.000 1.149 75 P CA 1.710 64.726 63.100 -0.141 0.000 0.817 75 P CB 0.180 31.827 31.700 -0.088 0.000 0.785 76 E N 0.459 120.591 120.200 -0.113 0.000 2.152 76 E HA -0.063 4.272 4.350 -0.024 0.000 0.192 76 E C 1.984 178.529 176.600 -0.092 0.000 0.983 76 E CA 0.912 57.272 56.400 -0.067 0.000 0.818 76 E CB -1.472 28.219 29.700 -0.014 0.000 0.758 76 E HN 0.092 nan 8.360 nan 0.000 0.467 77 V N 1.838 121.649 119.914 -0.171 0.000 2.358 77 V HA -0.120 3.986 4.120 -0.024 0.000 0.246 77 V C 2.627 178.639 176.094 -0.138 0.000 1.047 77 V CA 1.962 64.157 62.300 -0.175 0.000 1.035 77 V CB -1.060 30.561 31.823 -0.337 0.000 0.658 77 V HN 0.472 nan 8.190 nan 0.000 0.452 78 G N 0.202 108.904 108.800 -0.164 0.000 2.418 78 G HA2 -0.260 3.686 3.960 -0.024 0.000 0.217 78 G HA3 -0.260 3.686 3.960 -0.024 0.000 0.217 78 G C 1.438 176.286 174.900 -0.086 0.000 1.158 78 G CA 0.912 45.934 45.100 -0.130 0.000 0.771 78 G HN 0.508 nan 8.290 nan 0.000 0.545 79 N N 0.163 118.821 118.700 -0.070 0.000 2.142 79 N HA -0.084 4.641 4.740 -0.024 0.000 0.186 79 N C 2.161 177.659 175.510 -0.020 0.000 1.023 79 N CA 1.083 54.110 53.050 -0.039 0.000 0.852 79 N CB -0.437 38.035 38.487 -0.026 0.000 0.998 79 N HN 0.516 nan 8.380 nan 0.000 0.424 80 Q N 0.720 120.508 119.800 -0.019 0.000 2.079 80 Q HA -0.053 4.272 4.340 -0.024 0.000 0.200 80 Q C 1.656 177.665 176.000 0.015 0.000 0.974 80 Q CA 1.088 56.896 55.803 0.008 0.000 0.840 80 Q CB 0.176 28.919 28.738 0.008 0.000 0.898 80 Q HN 0.092 nan 8.270 nan 0.000 0.430 81 V N 1.179 121.088 119.914 -0.008 0.000 2.626 81 V HA -0.201 3.905 4.120 -0.024 0.000 0.252 81 V C 1.797 177.882 176.094 -0.014 0.000 1.067 81 V CA 1.784 64.084 62.300 0.001 0.000 1.081 81 V CB -0.430 31.340 31.823 -0.089 0.000 0.686 81 V HN 0.371 nan 8.190 nan 0.000 0.468 82 E N -0.512 119.665 120.200 -0.038 0.000 2.150 82 E HA -0.195 4.141 4.350 -0.024 0.000 0.193 82 E C 2.365 178.915 176.600 -0.083 0.000 0.985 82 E CA 0.815 57.180 56.400 -0.058 0.000 0.814 82 E CB -0.036 29.631 29.700 -0.055 0.000 0.752 82 E HN 0.566 nan 8.360 nan 0.000 0.466 83 Q N 0.285 120.060 119.800 -0.040 0.000 2.123 83 Q HA -0.127 4.199 4.340 -0.024 0.000 0.199 83 Q C 2.390 178.357 176.000 -0.056 0.000 0.966 83 Q CA 0.653 56.432 55.803 -0.039 0.000 0.845 83 Q CB -0.336 28.453 28.738 0.085 0.000 0.907 83 Q HN 0.261 nan 8.270 nan 0.000 0.439 84 L N 0.447 121.682 121.223 0.020 0.000 2.012 84 L HA -0.151 4.175 4.340 -0.024 0.000 0.210 84 L C 2.161 179.035 176.870 0.008 0.000 1.073 84 L CA 1.489 56.370 54.840 0.069 0.000 0.748 84 L CB -0.676 41.470 42.059 0.144 0.000 0.891 84 L HN -0.061 nan 8.230 nan 0.000 0.431 85 V N -0.165 119.723 119.914 -0.043 0.000 2.407 85 V HA -0.293 3.812 4.120 -0.024 0.000 0.248 85 V C 2.605 178.600 176.094 -0.166 0.000 1.055 85 V CA 2.138 64.392 62.300 -0.076 0.000 1.049 85 V CB -0.758 31.020 31.823 -0.075 0.000 0.662 85 V HN 0.490 nan 8.190 nan 0.000 0.455 86 K N 0.330 120.519 120.400 -0.350 0.000 2.097 86 K HA -0.114 4.191 4.320 -0.024 0.000 0.206 86 K C 2.293 178.537 176.600 -0.594 0.000 1.049 86 K CA 1.426 57.308 56.287 -0.676 0.000 0.933 86 K CB -0.387 31.299 32.500 -1.356 0.000 0.717 86 K HN 0.486 nan 8.250 nan 0.000 0.442 87 A N 1.495 124.111 122.820 -0.339 0.000 1.898 87 A HA -0.131 4.175 4.320 -0.024 0.000 0.216 87 A C 2.038 179.673 177.584 0.085 0.000 1.181 87 A CA 1.110 53.177 52.037 0.050 0.000 0.620 87 A CB -0.359 18.717 19.000 0.126 0.000 0.819 87 A HN 0.090 nan 8.150 nan 0.000 0.442 88 I N 0.589 121.222 120.570 0.106 0.000 2.315 88 I HA -0.175 3.980 4.170 -0.024 0.000 0.248 88 I C 1.629 177.881 176.117 0.225 0.000 1.117 88 I CA 1.412 62.867 61.300 0.258 0.000 1.404 88 I CB -1.419 36.712 38.000 0.219 0.000 1.071 88 I HN 0.283 nan 8.210 nan 0.000 0.419 89 D N 1.248 121.699 120.400 0.084 0.000 2.117 89 D HA -0.118 4.508 4.640 -0.024 0.000 0.197 89 D C 2.258 178.594 176.300 0.061 0.000 0.987 89 D CA 1.551 55.588 54.000 0.062 0.000 0.829 89 D CB -0.007 40.781 40.800 -0.020 0.000 0.961 89 D HN 0.300 nan 8.370 nan 0.000 0.460 90 A N 0.622 123.481 122.820 0.065 0.000 1.969 90 A HA -0.167 4.139 4.320 -0.024 0.000 0.218 90 A C 2.108 179.694 177.584 0.003 0.000 1.169 90 A CA 1.646 53.728 52.037 0.076 0.000 0.635 90 A CB -0.443 18.662 19.000 0.175 0.000 0.810 90 A HN 0.235 nan 8.150 nan 0.000 0.445 91 E N 0.116 120.317 120.200 0.002 0.000 2.072 91 E HA -0.189 4.146 4.350 -0.024 0.000 0.191 91 E C 2.023 178.445 176.600 -0.296 0.000 0.985 91 E CA 1.420 57.737 56.400 -0.139 0.000 0.801 91 E CB -0.145 29.541 29.700 -0.023 0.000 0.750 91 E HN 0.583 nan 8.360 nan 0.000 0.452 92 K N 0.023 120.319 120.400 -0.173 0.000 2.063 92 K HA -0.181 4.124 4.320 -0.024 0.000 0.208 92 K C 2.032 178.548 176.600 -0.141 0.000 1.048 92 K CA 1.313 57.483 56.287 -0.196 0.000 0.928 92 K CB -0.236 32.348 32.500 0.141 0.000 0.713 92 K HN 0.196 nan 8.250 nan 0.000 0.442 93 A N 1.214 123.989 122.820 -0.075 0.000 1.902 93 A HA -0.148 4.157 4.320 -0.024 0.000 0.217 93 A C 2.027 179.546 177.584 -0.109 0.000 1.181 93 A CA 1.283 53.285 52.037 -0.060 0.000 0.623 93 A CB -0.565 18.425 19.000 -0.016 0.000 0.818 93 A HN 0.391 nan 8.150 nan 0.000 0.443 94 L N 0.023 121.153 121.223 -0.155 0.000 2.046 94 L HA -0.084 4.241 4.340 -0.024 0.000 0.208 94 L C 2.182 178.855 176.870 -0.328 0.000 1.077 94 L CA 1.622 56.338 54.840 -0.208 0.000 0.747 94 L CB -0.480 41.443 42.059 -0.227 0.000 0.896 94 L HN 0.434 nan 8.230 nan 0.000 0.432 95 I N -0.146 120.211 120.570 -0.355 0.000 2.208 95 I HA -0.343 3.813 4.170 -0.024 0.000 0.245 95 I C 2.301 178.277 176.117 -0.234 0.000 1.097 95 I CA 1.694 62.788 61.300 -0.343 0.000 1.363 95 I CB -0.510 37.314 38.000 -0.293 0.000 1.051 95 I HN 0.450 nan 8.210 nan 0.000 0.413 96 N N 0.479 119.082 118.700 -0.161 0.000 2.058 96 N HA -0.175 4.551 4.740 -0.024 0.000 0.191 96 N C 1.768 177.215 175.510 -0.105 0.000 1.037 96 N CA 2.235 55.229 53.050 -0.093 0.000 0.848 96 N CB -0.263 38.192 38.487 -0.053 0.000 1.021 96 N HN 0.140 nan 8.380 nan 0.000 0.422 97 T N -0.110 114.375 114.554 -0.116 0.000 2.665 97 T HA -0.175 4.160 4.350 -0.024 0.000 0.268 97 T C 1.796 176.416 174.700 -0.134 0.000 1.035 97 T CA 1.684 63.742 62.100 -0.070 0.000 1.151 97 T CB -0.741 68.113 68.868 -0.023 0.000 0.862 97 T HN 0.476 nan 8.240 nan 0.000 0.438 98 A N 1.599 124.142 122.820 -0.462 0.000 1.969 98 A HA -0.063 4.243 4.320 -0.024 0.000 0.218 98 A C 2.551 179.949 177.584 -0.311 0.000 1.169 98 A CA 1.950 53.468 52.037 -0.865 0.000 0.635 98 A CB -0.817 17.132 19.000 -1.753 0.000 0.810 98 A HN 0.616 nan 8.150 nan 0.000 0.445 99 S N 0.239 115.822 115.700 -0.195 0.000 2.442 99 S HA -0.235 4.221 4.470 -0.024 0.000 0.236 99 S C 1.635 176.240 174.600 0.007 0.000 1.007 99 S CA 1.388 59.554 58.200 -0.056 0.000 0.965 99 S CB -0.414 62.771 63.200 -0.025 0.000 0.773 99 S HN 0.849 nan 8.310 nan 0.000 0.504 100 Q N -0.022 119.787 119.800 0.016 0.000 2.159 100 Q HA 0.466 4.792 4.340 -0.024 0.000 0.217 100 Q C -0.397 175.659 176.000 0.094 0.000 0.818 100 Q CA -0.405 55.428 55.803 0.050 0.000 1.008 100 Q CB 0.650 29.407 28.738 0.032 0.000 1.148 100 Q HN 0.358 nan 8.270 nan 0.000 0.491 101 S N 0.254 116.053 115.700 0.166 0.000 2.569 101 S HA 0.446 4.901 4.470 -0.024 0.000 0.280 101 S C -1.027 173.762 174.600 0.315 0.000 1.111 101 S CA -0.984 57.355 58.200 0.232 0.000 0.887 101 S CB 1.901 65.284 63.200 0.306 0.000 1.095 101 S HN 0.172 nan 8.310 nan 0.000 0.476 102 K N 1.239 121.744 120.400 0.174 0.000 2.295 102 K HA 0.172 4.478 4.320 -0.024 0.000 0.270 102 K C 0.015 176.600 176.600 -0.026 0.000 1.011 102 K CA -0.374 55.976 56.287 0.106 0.000 0.953 102 K CB 0.457 32.969 32.500 0.020 0.000 0.956 102 K HN 0.425 nan 8.250 nan 0.000 0.477 103 K N 3.873 124.147 120.400 -0.210 0.000 2.453 103 K HA 0.000 4.306 4.320 -0.024 0.000 0.280 103 K C -2.001 174.218 176.600 -0.634 0.000 1.045 103 K CA -0.946 54.791 56.287 -0.915 0.000 1.059 103 K CB 0.314 32.378 32.500 -0.727 0.000 0.901 103 K HN 0.283 nan 8.250 nan 0.000 0.475 104 P HA 0.058 nan 4.420 nan 0.000 0.282 104 P C -0.913 176.198 177.300 -0.315 0.000 1.287 104 P CA -0.668 62.194 63.100 -0.397 0.000 0.792 104 P CB 0.750 32.252 31.700 -0.329 0.000 1.163 105 S N -0.804 114.778 115.700 -0.196 0.000 2.584 105 S HA -0.020 4.435 4.470 -0.024 0.000 0.270 105 S C 1.337 175.851 174.600 -0.143 0.000 1.346 105 S CA -0.397 57.714 58.200 -0.147 0.000 1.018 105 S CB 0.367 63.507 63.200 -0.100 0.000 0.899 105 S HN 0.538 nan 8.310 nan 0.000 0.542 106 Q N 1.268 121.000 119.800 -0.113 0.000 2.152 106 Q HA -0.246 4.079 4.340 -0.024 0.000 0.206 106 Q C 2.048 178.004 176.000 -0.073 0.000 0.985 106 Q CA 2.456 58.204 55.803 -0.090 0.000 0.863 106 Q CB -0.414 28.284 28.738 -0.067 0.000 0.904 106 Q HN 1.036 nan 8.270 nan 0.000 0.422 107 E N -1.186 118.974 120.200 -0.066 0.000 2.072 107 E HA -0.129 4.207 4.350 -0.024 0.000 0.191 107 E C 1.773 178.340 176.600 -0.055 0.000 0.985 107 E CA 1.660 58.028 56.400 -0.052 0.000 0.801 107 E CB -0.377 29.296 29.700 -0.045 0.000 0.750 107 E HN 0.136 nan 8.360 nan 0.000 0.452 108 T N 1.885 116.398 114.554 -0.069 0.000 2.821 108 T HA -0.052 4.284 4.350 -0.024 0.000 0.267 108 T C 1.906 176.569 174.700 -0.061 0.000 1.046 108 T CA 1.438 63.499 62.100 -0.065 0.000 1.139 108 T CB -0.245 68.574 68.868 -0.082 0.000 0.871 108 T HN 0.180 nan 8.240 nan 0.000 0.454 109 L N 0.545 121.718 121.223 -0.084 0.000 2.083 109 L HA -0.017 4.309 4.340 -0.024 0.000 0.209 109 L C 2.403 179.251 176.870 -0.036 0.000 1.083 109 L CA 1.126 55.931 54.840 -0.059 0.000 0.752 109 L CB -0.959 41.049 42.059 -0.085 0.000 0.899 109 L HN 0.202 nan 8.230 nan 0.000 0.433 110 L N -0.313 120.884 121.223 -0.043 0.000 2.131 110 L HA -0.171 4.154 4.340 -0.024 0.000 0.210 110 L C 2.592 179.441 176.870 -0.034 0.000 1.092 110 L CA 0.924 55.742 54.840 -0.037 0.000 0.759 110 L CB -0.288 41.750 42.059 -0.036 0.000 0.903 110 L HN 0.253 nan 8.230 nan 0.000 0.435 111 E N 0.225 120.406 120.200 -0.031 0.000 2.122 111 E HA -0.083 4.252 4.350 -0.024 0.000 0.190 111 E C 2.216 178.802 176.600 -0.023 0.000 0.977 111 E CA 0.644 57.027 56.400 -0.028 0.000 0.820 111 E CB -0.033 29.652 29.700 -0.026 0.000 0.770 111 E HN 0.326 nan 8.360 nan 0.000 0.462 112 L N 0.854 122.071 121.223 -0.011 0.000 2.191 112 L HA -0.102 4.223 4.340 -0.024 0.000 0.212 112 L C 2.138 179.000 176.870 -0.013 0.000 1.103 112 L CA 0.928 55.771 54.840 0.005 0.000 0.769 112 L CB -0.559 41.529 42.059 0.049 0.000 0.908 112 L HN 0.315 nan 8.230 nan 0.000 0.438 113 I N -4.399 116.154 120.570 -0.028 0.000 3.793 113 I HA -0.012 4.143 4.170 -0.024 0.000 0.315 113 I C 1.973 178.058 176.117 -0.053 0.000 1.275 113 I CA 0.289 61.560 61.300 -0.048 0.000 1.214 113 I CB -0.191 37.772 38.000 -0.062 0.000 1.018 113 I HN 0.044 nan 8.210 nan 0.000 0.439 114 K N 1.813 122.181 120.400 -0.053 0.000 2.057 114 K HA -0.048 4.257 4.320 -0.024 0.000 0.207 114 K C -0.447 176.088 176.600 -0.108 0.000 1.049 114 K CA 1.681 57.925 56.287 -0.072 0.000 0.931 114 K CB -1.169 31.291 32.500 -0.067 0.000 0.714 114 K HN 0.350 nan 8.250 nan 0.000 0.440 115 P HA -0.170 nan 4.420 nan 0.000 0.215 115 P C 1.253 178.473 177.300 -0.133 0.000 1.157 115 P CA 1.150 64.156 63.100 -0.158 0.000 0.868 115 P CB 0.059 31.742 31.700 -0.029 0.000 0.788 116 L N -0.863 120.362 121.223 0.004 0.000 2.013 116 L HA -0.253 4.072 4.340 -0.024 0.000 0.212 116 L C 2.042 178.920 176.870 0.015 0.000 1.073 116 L CA 1.909 56.787 54.840 0.064 0.000 0.753 116 L CB -0.957 41.093 42.059 -0.015 0.000 0.890 116 L HN 0.058 nan 8.230 nan 0.000 0.432 117 N N -0.608 118.063 118.700 -0.048 0.000 2.244 117 N HA -0.150 4.575 4.740 -0.024 0.000 0.183 117 N C 1.494 176.961 175.510 -0.073 0.000 1.016 117 N CA 0.901 53.922 53.050 -0.047 0.000 0.866 117 N CB -0.050 38.407 38.487 -0.050 0.000 0.980 117 N HN 0.314 nan 8.380 nan 0.000 0.430 118 N N 0.164 118.763 118.700 -0.168 0.000 2.142 118 N HA -0.056 4.669 4.740 -0.024 0.000 0.186 118 N C 1.019 176.402 175.510 -0.212 0.000 1.023 118 N CA 1.040 53.942 53.050 -0.247 0.000 0.852 118 N CB -0.052 38.174 38.487 -0.435 0.000 0.998 118 N HN 0.118 nan 8.380 nan 0.000 0.424 119 F N 0.723 120.668 119.950 -0.009 0.000 2.234 119 F HA 0.094 4.605 4.527 -0.027 0.000 0.299 119 F C 2.277 178.077 175.800 0.000 0.000 1.087 119 F CA 0.575 58.574 58.000 -0.001 0.000 1.340 119 F CB -0.883 38.117 39.000 0.001 0.000 1.031 119 F HN 0.022 nan 8.300 nan 0.000 0.500 120 A N 0.065 122.969 122.820 0.139 0.000 1.933 120 A HA -0.046 4.260 4.320 -0.024 0.000 0.218 120 A C 2.460 180.080 177.584 0.061 0.000 1.175 120 A CA 1.703 53.788 52.037 0.079 0.000 0.628 120 A CB -1.238 17.781 19.000 0.032 0.000 0.814 120 A HN 0.282 nan 8.150 nan 0.000 0.444 121 A N -0.374 122.467 122.820 0.035 0.000 1.933 121 A HA -0.150 4.155 4.320 -0.024 0.000 0.218 121 A C 1.970 179.579 177.584 0.042 0.000 1.175 121 A CA 2.122 54.175 52.037 0.025 0.000 0.628 121 A CB -0.439 18.559 19.000 -0.003 0.000 0.814 121 A HN 0.537 nan 8.150 nan 0.000 0.444 122 E N -0.171 120.066 120.200 0.060 0.000 2.072 122 E HA -0.095 4.241 4.350 -0.024 0.000 0.191 122 E C 1.815 178.461 176.600 0.076 0.000 0.985 122 E CA 1.277 57.722 56.400 0.075 0.000 0.801 122 E CB -0.393 29.377 29.700 0.116 0.000 0.750 122 E HN 0.221 nan 8.360 nan 0.000 0.452 123 V N 0.278 120.245 119.914 0.089 0.000 2.282 123 V HA -0.281 3.825 4.120 -0.024 0.000 0.249 123 V C 2.268 178.391 176.094 0.048 0.000 1.057 123 V CA 2.128 64.471 62.300 0.072 0.000 1.032 123 V CB -1.112 30.764 31.823 0.088 0.000 0.645 123 V HN 0.533 nan 8.190 nan 0.000 0.447 124 G N -0.907 107.922 108.800 0.049 0.000 2.422 124 G HA2 -0.297 3.649 3.960 -0.024 0.000 0.218 124 G HA3 -0.297 3.649 3.960 -0.024 0.000 0.218 124 G C 1.640 176.565 174.900 0.041 0.000 1.146 124 G CA 1.013 46.137 45.100 0.039 0.000 0.769 124 G HN 0.512 nan 8.290 nan 0.000 0.547 125 K N -0.202 120.224 120.400 0.044 0.000 2.057 125 K HA -0.053 4.253 4.320 -0.024 0.000 0.206 125 K C 2.408 179.038 176.600 0.050 0.000 1.050 125 K CA 0.960 57.275 56.287 0.046 0.000 0.935 125 K CB -0.213 32.311 32.500 0.040 0.000 0.715 125 K HN 0.207 nan 8.250 nan 0.000 0.439 126 I N 1.765 122.362 120.570 0.045 0.000 2.226 126 I HA -0.249 3.906 4.170 -0.024 0.000 0.245 126 I C 2.596 178.745 176.117 0.054 0.000 1.100 126 I CA 1.231 62.557 61.300 0.044 0.000 1.374 126 I CB -0.574 37.446 38.000 0.032 0.000 1.057 126 I HN 0.207 nan 8.210 nan 0.000 0.413 127 R N 0.766 121.286 120.500 0.032 0.000 2.066 127 R HA -0.170 4.156 4.340 -0.024 0.000 0.232 127 R C 1.586 177.982 176.300 0.160 0.000 1.131 127 R CA 1.834 57.947 56.100 0.021 0.000 0.955 127 R CB -0.546 29.685 30.300 -0.114 0.000 0.851 127 R HN 0.299 nan 8.270 nan 0.000 0.432 128 D N -0.011 120.466 120.400 0.127 0.000 2.218 128 D HA -0.055 4.570 4.640 -0.024 0.000 0.204 128 D C 1.452 177.839 176.300 0.146 0.000 0.976 128 D CA 1.056 55.155 54.000 0.165 0.000 0.853 128 D CB 0.013 40.875 40.800 0.103 0.000 0.939 128 D HN 0.140 nan 8.370 nan 0.000 0.481 129 S N -0.170 115.599 115.700 0.116 0.000 2.593 129 S HA 0.064 4.520 4.470 -0.024 0.000 0.217 129 S C 0.491 175.148 174.600 0.095 0.000 0.966 129 S CA -0.087 58.163 58.200 0.085 0.000 0.914 129 S CB 0.040 63.277 63.200 0.062 0.000 0.776 129 S HN 0.206 nan 8.310 nan 0.000 0.523 130 N N 0.739 119.533 118.700 0.157 0.000 2.644 130 N HA 0.243 4.968 4.740 -0.024 0.000 0.313 130 N C 0.768 176.413 175.510 0.225 0.000 1.863 130 N CA -0.217 52.931 53.050 0.163 0.000 0.918 130 N CB 0.561 39.143 38.487 0.159 0.000 1.320 130 N HN 0.061 nan 8.380 nan 0.000 0.490 131 R N -0.203 120.324 120.500 0.046 0.000 2.189 131 R HA -0.054 4.271 4.340 -0.024 0.000 0.223 131 R C 1.505 177.660 176.300 -0.241 0.000 1.092 131 R CA 1.136 57.017 56.100 -0.364 0.000 0.989 131 R CB -0.137 29.926 30.300 -0.395 0.000 0.876 131 R HN 0.306 nan 8.270 nan 0.000 0.457 132 S N 0.181 115.842 115.700 -0.065 0.000 2.607 132 S HA -0.007 4.448 4.470 -0.024 0.000 0.224 132 S C 0.834 175.454 174.600 0.032 0.000 0.969 132 S CA -0.300 57.880 58.200 -0.032 0.000 0.927 132 S CB 0.075 63.269 63.200 -0.010 0.000 0.772 132 S HN 0.086 nan 8.310 nan 0.000 0.533 133 S N 2.071 117.837 115.700 0.110 0.000 2.562 133 S HA 0.150 4.606 4.470 -0.024 0.000 0.281 133 S C 1.115 175.789 174.600 0.124 0.000 1.333 133 S CA -0.635 57.676 58.200 0.184 0.000 1.052 133 S CB 0.396 63.770 63.200 0.290 0.000 0.884 133 S HN 0.623 nan 8.310 nan 0.000 0.506 134 K N 3.082 123.522 120.400 0.067 0.000 2.522 134 K HA 0.083 4.388 4.320 -0.024 0.000 0.194 134 K C -0.472 175.745 176.600 -0.638 0.000 1.026 134 K CA 0.543 56.679 56.287 -0.251 0.000 1.119 134 K CB -0.197 32.081 32.500 -0.369 0.000 0.856 134 K HN 0.588 nan 8.250 nan 0.000 0.513 135 F N -0.375 119.597 119.950 0.038 0.000 2.810 135 F HA 0.251 4.759 4.527 -0.031 0.000 0.353 135 F C 0.806 176.606 175.800 0.000 0.000 1.227 135 F CA -1.168 56.809 58.000 -0.039 0.000 1.210 135 F CB 0.141 39.049 39.000 -0.153 0.000 1.039 135 F HN -0.095 nan 8.300 nan 0.000 0.509 136 F N 1.335 121.305 119.950 0.033 0.000 2.216 136 F HA -0.170 4.364 4.527 0.011 0.000 0.300 136 F C 1.774 177.587 175.800 0.022 0.000 1.085 136 F CA 1.914 59.929 58.000 0.026 0.000 1.326 136 F CB -0.415 38.596 39.000 0.018 0.000 1.027 136 F HN 0.058 nan 8.300 nan 0.000 0.497 137 N N -0.196 118.559 118.700 0.091 0.000 2.223 137 N HA -0.196 4.530 4.740 -0.024 0.000 0.185 137 N C 1.494 177.004 175.510 0.000 0.000 1.016 137 N CA 1.079 54.177 53.050 0.079 0.000 0.863 137 N CB -0.226 38.376 38.487 0.191 0.000 0.983 137 N HN 0.368 nan 8.380 nan 0.000 0.429 138 N N 0.971 119.615 118.700 -0.094 0.000 2.106 138 N HA -0.071 4.654 4.740 -0.024 0.000 0.188 138 N C 1.743 177.212 175.510 -0.068 0.000 1.029 138 N CA 0.839 53.732 53.050 -0.261 0.000 0.848 138 N CB -0.167 37.906 38.487 -0.689 0.000 1.007 138 N HN 0.229 nan 8.380 nan 0.000 0.423 139 L N 0.933 122.046 121.223 -0.182 0.000 2.079 139 L HA -0.132 4.194 4.340 -0.024 0.000 0.210 139 L C 2.390 179.065 176.870 -0.326 0.000 1.081 139 L CA 0.935 55.642 54.840 -0.222 0.000 0.752 139 L CB -0.367 41.516 42.059 -0.294 0.000 0.896 139 L HN 0.076 nan 8.230 nan 0.000 0.433 140 S N -0.252 115.111 115.700 -0.563 0.000 2.406 140 S HA -0.074 4.382 4.470 -0.024 0.000 0.228 140 S C 2.222 176.537 174.600 -0.475 0.000 1.020 140 S CA 0.931 58.687 58.200 -0.741 0.000 0.965 140 S CB -0.201 62.226 63.200 -1.289 0.000 0.798 140 S HN 0.479 nan 8.310 nan 0.000 0.488 141 A N 1.580 124.345 122.820 -0.092 0.000 1.940 141 A HA -0.080 4.225 4.320 -0.024 0.000 0.219 141 A C 1.997 179.681 177.584 0.166 0.000 1.176 141 A CA 1.255 53.436 52.037 0.240 0.000 0.631 141 A CB -0.616 18.648 19.000 0.440 0.000 0.814 141 A HN 0.517 nan 8.150 nan 0.000 0.446 142 I N -0.041 120.549 120.570 0.034 0.000 2.339 142 I HA -0.150 4.006 4.170 -0.024 0.000 0.245 142 I C 2.822 178.993 176.117 0.090 0.000 1.096 142 I CA 1.323 62.628 61.300 0.009 0.000 1.408 142 I CB -0.490 37.497 38.000 -0.022 0.000 1.092 142 I HN 0.472 nan 8.210 nan 0.000 0.423 143 S N 0.701 116.399 115.700 -0.003 0.000 2.399 143 S HA -0.126 4.329 4.470 -0.024 0.000 0.231 143 S C 1.613 176.242 174.600 0.048 0.000 1.022 143 S CA 0.953 59.158 58.200 0.008 0.000 0.983 143 S CB -0.321 62.839 63.200 -0.065 0.000 0.803 143 S HN 0.367 nan 8.310 nan 0.000 0.480 144 E N 1.592 121.817 120.200 0.042 0.000 2.489 144 E HA 0.122 4.458 4.350 -0.024 0.000 0.193 144 E C 1.461 178.189 176.600 0.214 0.000 1.057 144 E CA 0.759 57.236 56.400 0.129 0.000 0.866 144 E CB 0.132 29.934 29.700 0.171 0.000 0.916 144 E HN 0.816 nan 8.360 nan 0.000 0.500 145 S N -0.829 115.031 115.700 0.267 0.000 2.733 145 S HA 0.113 4.569 4.470 -0.024 0.000 0.247 145 S C 1.449 176.321 174.600 0.452 0.000 1.043 145 S CA -0.414 57.997 58.200 0.353 0.000 1.066 145 S CB -0.049 63.414 63.200 0.438 0.000 1.045 145 S HN 0.049 nan 8.310 nan 0.000 0.586 146 I N 3.584 124.348 120.570 0.324 0.000 2.700 146 I HA 0.145 4.301 4.170 -0.024 0.000 0.261 146 I C 2.059 178.196 176.117 0.033 0.000 1.219 146 I CA 0.737 62.170 61.300 0.223 0.000 1.463 146 I CB -0.731 37.350 38.000 0.136 0.000 1.092 146 I HN 0.430 nan 8.210 nan 0.000 0.452 147 G N 0.289 109.171 108.800 0.137 0.000 2.625 147 G HA2 -0.279 3.666 3.960 -0.024 0.000 0.214 147 G HA3 -0.279 3.666 3.960 -0.024 0.000 0.214 147 G C 1.477 176.543 174.900 0.278 0.000 1.132 147 G CA 0.670 45.860 45.100 0.151 0.000 0.782 147 G HN 0.617 nan 8.290 nan 0.000 0.538 148 F N 0.518 120.641 119.950 0.289 0.000 2.202 148 F HA -0.014 4.498 4.527 -0.026 0.000 0.301 148 F C 2.045 178.144 175.800 0.499 0.000 1.082 148 F CA 0.663 58.888 58.000 0.375 0.000 1.313 148 F CB -0.456 38.706 39.000 0.269 0.000 1.024 148 F HN 0.063 nan 8.300 nan 0.000 0.495 149 L N 0.442 121.344 121.223 -0.536 0.000 2.189 149 L HA -0.211 4.115 4.340 -0.024 0.000 0.214 149 L C 2.310 179.099 176.870 -0.136 0.000 1.097 149 L CA 1.365 56.004 54.840 -0.334 0.000 0.764 149 L CB -0.886 40.919 42.059 -0.425 0.000 0.900 149 L HN 0.217 nan 8.230 nan 0.000 0.436 150 S N -0.460 115.228 115.700 -0.020 0.000 2.603 150 S HA -0.096 4.359 4.470 -0.024 0.000 0.229 150 S C 1.542 175.981 174.600 -0.267 0.000 0.972 150 S CA 0.295 58.413 58.200 -0.137 0.000 0.935 150 S CB -0.293 62.870 63.200 -0.063 0.000 0.769 150 S HN 0.622 nan 8.310 nan 0.000 0.536 151 W N 1.865 123.093 121.300 -0.119 0.000 2.364 151 W HA -0.153 4.492 4.660 -0.025 0.000 0.281 151 W C 1.304 177.769 176.519 -0.090 0.000 1.219 151 W CA 1.265 58.533 57.345 -0.129 0.000 1.220 151 W CB -1.232 28.298 29.460 0.117 0.000 1.127 151 W HN 0.253 nan 8.180 nan 0.000 0.556 152 V N 1.622 120.974 119.914 -0.935 0.000 3.026 152 V HA -0.197 3.908 4.120 -0.024 0.000 0.265 152 V C 1.822 177.729 176.094 -0.312 0.000 1.121 152 V CA 2.006 63.763 62.300 -0.905 0.000 1.142 152 V CB -1.481 29.733 31.823 -1.014 0.000 0.730 152 V HN 0.228 nan 8.190 nan 0.000 0.503 153 V N -3.192 116.601 119.914 -0.202 0.000 3.380 153 V HA 0.490 4.595 4.120 -0.024 0.000 0.307 153 V C 0.560 176.629 176.094 -0.042 0.000 1.434 153 V CA -0.250 62.005 62.300 -0.074 0.000 1.075 153 V CB 0.137 31.914 31.823 -0.077 0.000 0.954 153 V HN 0.167 nan 8.190 nan 0.000 0.444 154 V N 2.126 122.015 119.914 -0.041 0.000 2.465 154 V HA 0.563 4.669 4.120 -0.024 0.000 0.279 154 V C -0.110 176.031 176.094 0.078 0.000 1.045 154 V CA -0.049 62.250 62.300 -0.003 0.000 0.938 154 V CB 1.150 32.941 31.823 -0.054 0.000 0.986 154 V HN 0.667 nan 8.190 nan 0.000 0.467 155 E N 5.331 125.573 120.200 0.070 0.000 2.331 155 E HA 0.414 4.750 4.350 -0.024 0.000 0.275 155 E C -2.251 174.390 176.600 0.068 0.000 0.895 155 E CA -1.378 55.072 56.400 0.084 0.000 0.753 155 E CB 2.475 32.221 29.700 0.077 0.000 1.216 155 E HN 0.507 nan 8.360 nan 0.000 0.434 156 P HA 0.059 nan 4.420 nan 0.000 0.259 156 P C -0.203 177.146 177.300 0.082 0.000 1.530 156 P CA 0.093 63.237 63.100 0.074 0.000 1.022 156 P CB -0.027 31.706 31.700 0.055 0.000 1.514 157 T N -2.598 112.015 114.554 0.098 0.000 3.416 157 T HA 0.262 4.597 4.350 -0.024 0.000 0.245 157 T C -1.597 173.196 174.700 0.154 0.000 1.081 157 T CA -1.468 60.695 62.100 0.106 0.000 1.190 157 T CB 0.786 69.712 68.868 0.097 0.000 1.068 157 T HN -0.040 nan 8.240 nan 0.000 0.580 158 P HA -0.028 nan 4.420 nan 0.000 0.218 158 P C 1.835 179.247 177.300 0.187 0.000 1.149 158 P CA 1.033 64.285 63.100 0.253 0.000 0.817 158 P CB -0.263 31.655 31.700 0.364 0.000 0.785 159 G N 1.223 110.069 108.800 0.077 0.000 2.414 159 G HA2 -0.149 3.796 3.960 -0.024 0.000 0.215 159 G HA3 -0.149 3.796 3.960 -0.024 0.000 0.215 159 G C -0.672 174.256 174.900 0.047 0.000 1.188 159 G CA 0.881 45.985 45.100 0.006 0.000 0.783 159 G HN 0.258 nan 8.290 nan 0.000 0.537 160 P HA -0.132 nan 4.420 nan 0.000 0.218 160 P C 1.580 178.938 177.300 0.097 0.000 1.148 160 P CA 1.145 64.282 63.100 0.062 0.000 0.822 160 P CB -0.145 31.593 31.700 0.064 0.000 0.784 161 H N -0.147 118.972 119.070 0.082 0.000 2.293 161 H HA -0.093 4.448 4.556 -0.024 0.000 0.300 161 H C 1.664 177.072 175.328 0.133 0.000 1.082 161 H CA 1.619 57.740 56.048 0.122 0.000 1.308 161 H CB -0.489 29.377 29.762 0.174 0.000 1.375 161 H HN -0.110 nan 8.280 nan 0.000 0.495 162 V N 1.451 121.493 119.914 0.214 0.000 2.343 162 V HA -0.245 3.860 4.120 -0.024 0.000 0.247 162 V C 3.102 179.193 176.094 -0.006 0.000 1.051 162 V CA 1.520 63.894 62.300 0.122 0.000 1.036 162 V CB -1.230 30.621 31.823 0.046 0.000 0.654 162 V HN 0.584 nan 8.190 nan 0.000 0.451 163 A N 0.333 123.139 122.820 -0.023 0.000 1.940 163 A HA -0.284 4.021 4.320 -0.024 0.000 0.219 163 A C 2.202 179.767 177.584 -0.032 0.000 1.176 163 A CA 2.155 54.166 52.037 -0.043 0.000 0.631 163 A CB -0.491 18.489 19.000 -0.033 0.000 0.814 163 A HN 0.641 nan 8.150 nan 0.000 0.446 164 E N -0.513 119.665 120.200 -0.037 0.000 2.077 164 E HA -0.175 4.160 4.350 -0.024 0.000 0.193 164 E C 1.859 178.445 176.600 -0.024 0.000 0.989 164 E CA 1.693 58.069 56.400 -0.040 0.000 0.800 164 E CB -0.279 29.378 29.700 -0.071 0.000 0.746 164 E HN 0.446 nan 8.360 nan 0.000 0.452 165 M N 0.129 119.711 119.600 -0.029 0.000 2.254 165 M HA 0.030 4.495 4.480 -0.024 0.000 0.265 165 M C 2.351 178.700 176.300 0.082 0.000 1.066 165 M CA 1.294 56.629 55.300 0.059 0.000 1.123 165 M CB -0.878 31.804 32.600 0.138 0.000 1.388 165 M HN 0.183 nan 8.290 nan 0.000 0.425 166 R N 0.391 120.897 120.500 0.009 0.000 2.096 166 R HA -0.089 4.236 4.340 -0.024 0.000 0.235 166 R C 2.231 178.554 176.300 0.038 0.000 1.127 166 R CA 1.656 57.740 56.100 -0.025 0.000 0.968 166 R CB -0.480 29.752 30.300 -0.113 0.000 0.861 166 R HN 0.405 nan 8.270 nan 0.000 0.440 167 G N -0.553 108.267 108.800 0.033 0.000 2.422 167 G HA2 -0.232 3.713 3.960 -0.024 0.000 0.218 167 G HA3 -0.232 3.713 3.960 -0.024 0.000 0.218 167 G C 1.388 176.351 174.900 0.105 0.000 1.146 167 G CA 0.896 46.028 45.100 0.053 0.000 0.769 167 G HN 0.348 nan 8.290 nan 0.000 0.547 168 S N 0.987 116.760 115.700 0.122 0.000 2.383 168 S HA 0.035 4.491 4.470 -0.024 0.000 0.227 168 S C 2.784 177.595 174.600 0.353 0.000 1.026 168 S CA 1.082 59.401 58.200 0.198 0.000 0.981 168 S CB -0.323 62.996 63.200 0.197 0.000 0.818 168 S HN 0.582 nan 8.310 nan 0.000 0.472 169 A N 1.688 124.707 122.820 0.332 0.000 1.902 169 A HA -0.145 4.160 4.320 -0.024 0.000 0.217 169 A C 1.977 179.784 177.584 0.372 0.000 1.181 169 A CA 1.455 53.746 52.037 0.424 0.000 0.623 169 A CB -0.539 18.700 19.000 0.398 0.000 0.818 169 A HN 0.538 nan 8.150 nan 0.000 0.443 170 E N -1.500 118.843 120.200 0.237 0.000 2.204 170 E HA -0.140 4.196 4.350 -0.024 0.000 0.194 170 E C 1.633 178.323 176.600 0.150 0.000 0.989 170 E CA 0.889 57.394 56.400 0.175 0.000 0.824 170 E CB -0.246 29.517 29.700 0.105 0.000 0.756 170 E HN 0.678 nan 8.360 nan 0.000 0.477 171 F N 0.364 120.287 119.950 -0.044 0.000 2.154 171 F HA -0.273 4.237 4.527 -0.028 0.000 0.301 171 F C 1.460 177.068 175.800 -0.320 0.000 1.087 171 F CA 1.587 59.450 58.000 -0.227 0.000 1.274 171 F CB -0.135 38.633 39.000 -0.386 0.000 1.009 171 F HN 0.030 nan 8.300 nan 0.000 0.485 172 Y N -0.535 119.867 120.300 0.169 0.000 2.347 172 Y HA -0.068 4.469 4.550 -0.022 0.000 0.294 172 Y C 2.788 178.755 175.900 0.111 0.000 1.117 172 Y CA 1.300 59.453 58.100 0.088 0.000 1.184 172 Y CB -1.197 37.360 38.460 0.162 0.000 1.047 172 Y HN 0.081 nan 8.280 nan 0.000 0.546 173 T N -2.367 112.369 114.554 0.303 0.000 2.915 173 T HA -0.145 4.191 4.350 -0.024 0.000 0.269 173 T C 1.375 176.178 174.700 0.171 0.000 1.071 173 T CA 1.486 63.760 62.100 0.290 0.000 1.132 173 T CB -0.686 68.377 68.868 0.326 0.000 0.878 173 T HN 0.392 nan 8.240 nan 0.000 0.479 174 N N 0.961 119.709 118.700 0.080 0.000 2.289 174 N HA -0.021 4.705 4.740 -0.024 0.000 0.184 174 N C 2.239 177.745 175.510 -0.005 0.000 1.016 174 N CA 0.719 53.783 53.050 0.024 0.000 0.872 174 N CB -0.102 38.367 38.487 -0.029 0.000 0.973 174 N HN 0.442 nan 8.380 nan 0.000 0.433 175 R N 0.614 121.093 120.500 -0.034 0.000 2.075 175 R HA 0.013 4.338 4.340 -0.024 0.000 0.232 175 R C 2.050 178.369 176.300 0.033 0.000 1.126 175 R CA 0.870 56.944 56.100 -0.043 0.000 0.963 175 R CB -0.234 30.035 30.300 -0.051 0.000 0.858 175 R HN 0.257 nan 8.270 nan 0.000 0.435 176 I N 0.935 121.587 120.570 0.136 0.000 2.226 176 I HA -0.285 3.870 4.170 -0.024 0.000 0.245 176 I C 2.182 178.450 176.117 0.252 0.000 1.100 176 I CA 1.323 62.777 61.300 0.256 0.000 1.374 176 I CB -0.271 37.915 38.000 0.310 0.000 1.057 176 I HN 0.139 nan 8.210 nan 0.000 0.413 177 L N 0.587 121.917 121.223 0.179 0.000 2.056 177 L HA -0.220 4.105 4.340 -0.024 0.000 0.207 177 L C 2.640 179.555 176.870 0.076 0.000 1.078 177 L CA 1.426 56.354 54.840 0.147 0.000 0.749 177 L CB -0.650 41.478 42.059 0.115 0.000 0.901 177 L HN 0.242 nan 8.230 nan 0.000 0.433 178 K N 0.570 120.982 120.400 0.020 0.000 2.097 178 K HA -0.255 4.050 4.320 -0.024 0.000 0.206 178 K C 2.055 178.599 176.600 -0.093 0.000 1.049 178 K CA 1.731 57.999 56.287 -0.032 0.000 0.933 178 K CB 0.038 32.506 32.500 -0.053 0.000 0.717 178 K HN 0.272 nan 8.250 nan 0.000 0.442 179 E N -1.026 119.069 120.200 -0.175 0.000 2.107 179 E HA -0.110 4.225 4.350 -0.024 0.000 0.191 179 E C 1.017 177.292 176.600 -0.543 0.000 0.982 179 E CA 0.997 57.124 56.400 -0.455 0.000 0.809 179 E CB 0.114 29.363 29.700 -0.752 0.000 0.756 179 E HN 0.380 nan 8.360 nan 0.000 0.459 180 F N 0.093 120.048 119.950 0.008 0.000 2.728 180 F HA 0.264 4.774 4.527 -0.029 0.000 0.314 180 F C 0.629 176.445 175.800 0.027 0.000 1.094 180 F CA -0.627 57.382 58.000 0.016 0.000 1.217 180 F CB 0.651 39.665 39.000 0.023 0.000 1.056 180 F HN -0.269 nan 8.300 nan 0.000 0.577 181 K N 0.760 121.268 120.400 0.180 0.000 2.451 181 K HA 0.284 4.589 4.320 -0.024 0.000 0.280 181 K C 1.199 177.857 176.600 0.096 0.000 1.020 181 K CA 1.165 57.528 56.287 0.127 0.000 1.008 181 K CB 0.255 32.806 32.500 0.086 0.000 0.917 181 K HN 0.355 nan 8.250 nan 0.000 0.478 182 G N 1.930 110.784 108.800 0.091 0.000 2.179 182 G HA2 -0.245 3.701 3.960 -0.024 0.000 0.260 182 G HA3 -0.245 3.701 3.960 -0.024 0.000 0.260 182 G C 0.415 175.364 174.900 0.080 0.000 0.977 182 G CA 0.297 45.438 45.100 0.069 0.000 0.641 182 G HN 0.486 nan 8.290 nan 0.000 0.533 183 V N -0.819 119.170 119.914 0.125 0.000 3.251 183 V HA 0.351 4.457 4.120 -0.024 0.000 0.239 183 V C 0.630 176.819 176.094 0.160 0.000 1.332 183 V CA 1.245 63.635 62.300 0.150 0.000 1.224 183 V CB 1.019 32.965 31.823 0.206 0.000 1.004 183 V HN 0.467 nan 8.190 nan 0.000 0.464 184 N N 0.132 118.933 118.700 0.167 0.000 2.594 184 N HA 0.189 4.914 4.740 -0.024 0.000 0.280 184 N C 0.400 175.930 175.510 0.033 0.000 1.156 184 N CA -0.160 52.917 53.050 0.045 0.000 0.831 184 N CB 1.471 39.889 38.487 -0.115 0.000 1.379 184 N HN -0.021 nan 8.380 nan 0.000 0.536 185 Q N 1.786 121.610 119.800 0.040 0.000 2.224 185 Q HA -0.089 4.237 4.340 -0.024 0.000 0.203 185 Q C 0.597 176.627 176.000 0.051 0.000 0.970 185 Q CA 1.782 57.617 55.803 0.054 0.000 0.865 185 Q CB 0.175 28.941 28.738 0.047 0.000 0.922 185 Q HN 0.644 nan 8.270 nan 0.000 0.445 186 D N -0.509 119.900 120.400 0.015 0.000 2.144 186 D HA -0.155 4.471 4.640 -0.024 0.000 0.199 186 D C 1.684 178.014 176.300 0.051 0.000 0.984 186 D CA 0.885 54.900 54.000 0.025 0.000 0.834 186 D CB 0.051 40.837 40.800 -0.024 0.000 0.955 186 D HN 0.323 nan 8.370 nan 0.000 0.465 187 Q N 0.261 120.033 119.800 -0.046 0.000 2.123 187 Q HA -0.047 4.278 4.340 -0.024 0.000 0.199 187 Q C 2.495 178.604 176.000 0.182 0.000 0.966 187 Q CA 0.456 56.236 55.803 -0.038 0.000 0.845 187 Q CB -0.224 28.300 28.738 -0.356 0.000 0.907 187 Q HN 0.221 nan 8.270 nan 0.000 0.439 188 V N 1.858 121.867 119.914 0.159 0.000 2.295 188 V HA -0.234 3.871 4.120 -0.024 0.000 0.246 188 V C 1.638 177.855 176.094 0.204 0.000 1.049 188 V CA 2.038 64.450 62.300 0.186 0.000 1.024 188 V CB -0.504 31.403 31.823 0.140 0.000 0.648 188 V HN 0.234 nan 8.190 nan 0.000 0.447 189 D N -1.529 118.983 120.400 0.187 0.000 2.178 189 D HA -0.179 4.446 4.640 -0.024 0.000 0.202 189 D C 1.674 178.136 176.300 0.270 0.000 0.974 189 D CA 0.960 55.071 54.000 0.185 0.000 0.841 189 D CB -0.270 40.615 40.800 0.142 0.000 0.953 189 D HN 0.655 nan 8.370 nan 0.000 0.478 190 W N 1.409 122.791 121.300 0.137 0.000 2.355 190 W HA -0.228 4.420 4.660 -0.020 0.000 0.309 190 W C 2.051 178.770 176.519 0.334 0.000 1.206 190 W CA 1.296 58.786 57.345 0.242 0.000 1.284 190 W CB -0.221 29.300 29.460 0.101 0.000 1.145 190 W HN -0.237 nan 8.180 nan 0.000 0.502 191 V N 1.147 121.389 119.914 0.546 0.000 2.295 191 V HA -0.366 3.739 4.120 -0.024 0.000 0.246 191 V C 2.591 178.772 176.094 0.146 0.000 1.049 191 V CA 2.462 64.985 62.300 0.372 0.000 1.024 191 V CB -1.489 30.557 31.823 0.372 0.000 0.648 191 V HN 0.402 nan 8.190 nan 0.000 0.447 192 S N 0.713 116.493 115.700 0.133 0.000 2.370 192 S HA -0.296 4.159 4.470 -0.024 0.000 0.226 192 S C 1.715 176.302 174.600 -0.022 0.000 1.033 192 S CA 2.158 60.390 58.200 0.053 0.000 1.011 192 S CB -0.990 62.255 63.200 0.076 0.000 0.852 192 S HN 0.708 nan 8.310 nan 0.000 0.457 193 N N 0.182 118.882 118.700 -0.001 0.000 2.120 193 N HA -0.070 4.655 4.740 -0.024 0.000 0.188 193 N C 1.684 176.993 175.510 -0.335 0.000 1.024 193 N CA 1.427 54.435 53.050 -0.070 0.000 0.852 193 N CB -0.336 38.171 38.487 0.033 0.000 1.003 193 N HN 0.435 nan 8.380 nan 0.000 0.424 194 Y N 1.338 121.226 120.300 -0.687 0.000 2.163 194 Y HA -0.100 4.438 4.550 -0.021 0.000 0.288 194 Y C 2.100 177.738 175.900 -0.436 0.000 1.136 194 Y CA 0.896 58.494 58.100 -0.836 0.000 1.147 194 Y CB -0.477 37.373 38.460 -1.018 0.000 0.987 194 Y HN -0.172 nan 8.280 nan 0.000 0.509 195 V N 0.634 120.357 119.914 -0.318 0.000 2.343 195 V HA -0.336 3.769 4.120 -0.024 0.000 0.247 195 V C 1.784 177.640 176.094 -0.396 0.000 1.051 195 V CA 2.349 64.458 62.300 -0.318 0.000 1.036 195 V CB -0.769 30.982 31.823 -0.120 0.000 0.654 195 V HN 0.462 nan 8.190 nan 0.000 0.451 196 N N -0.615 117.846 118.700 -0.398 0.000 2.270 196 N HA -0.145 4.580 4.740 -0.024 0.000 0.181 196 N C 1.760 176.743 175.510 -0.877 0.000 1.016 196 N CA 1.132 53.861 53.050 -0.534 0.000 0.870 196 N CB -0.196 38.037 38.487 -0.425 0.000 0.979 196 N HN 0.512 nan 8.380 nan 0.000 0.431 197 F N 1.871 121.207 119.950 -1.023 0.000 2.134 197 F HA -0.068 4.445 4.527 -0.024 0.000 0.299 197 F C 1.716 177.102 175.800 -0.691 0.000 1.097 197 F CA 1.197 58.680 58.000 -0.862 0.000 1.264 197 F CB -0.285 38.300 39.000 -0.692 0.000 1.001 197 F HN -0.057 nan 8.300 nan 0.000 0.479 198 L N 0.103 120.803 121.223 -0.872 0.000 2.056 198 L HA -0.201 4.124 4.340 -0.024 0.000 0.207 198 L C 2.471 178.985 176.870 -0.594 0.000 1.078 198 L CA 1.520 55.856 54.840 -0.840 0.000 0.749 198 L CB -0.718 40.911 42.059 -0.718 0.000 0.901 198 L HN 0.079 nan 8.230 nan 0.000 0.433 199 K N -0.123 119.997 120.400 -0.467 0.000 2.026 199 K HA -0.168 4.138 4.320 -0.024 0.000 0.208 199 K C 1.692 178.105 176.600 -0.312 0.000 1.048 199 K CA 1.494 57.591 56.287 -0.318 0.000 0.929 199 K CB -0.164 32.190 32.500 -0.244 0.000 0.713 199 K HN 0.202 nan 8.250 nan 0.000 0.439 200 D N 0.829 121.005 120.400 -0.372 0.000 2.219 200 D HA -0.110 4.516 4.640 -0.024 0.000 0.205 200 D C 1.745 177.872 176.300 -0.288 0.000 0.970 200 D CA 0.543 54.392 54.000 -0.251 0.000 0.851 200 D CB -0.029 40.691 40.800 -0.135 0.000 0.943 200 D HN 0.016 nan 8.370 nan 0.000 0.488 201 L N 1.138 122.040 121.223 -0.536 0.000 2.056 201 L HA -0.090 4.235 4.340 -0.024 0.000 0.207 201 L C 2.030 178.728 176.870 -0.286 0.000 1.078 201 L CA 1.750 56.299 54.840 -0.486 0.000 0.749 201 L CB -0.444 41.125 42.059 -0.816 0.000 0.901 201 L HN -0.065 nan 8.230 nan 0.000 0.433 202 E N -0.317 119.705 120.200 -0.297 0.000 2.077 202 E HA -0.318 4.017 4.350 -0.024 0.000 0.193 202 E C 2.241 178.757 176.600 -0.139 0.000 0.989 202 E CA 1.507 57.782 56.400 -0.208 0.000 0.800 202 E CB -0.137 29.456 29.700 -0.178 0.000 0.746 202 E HN 0.559 nan 8.360 nan 0.000 0.452 203 K N -0.326 120.009 120.400 -0.108 0.000 2.057 203 K HA -0.231 4.075 4.320 -0.024 0.000 0.207 203 K C 2.186 178.789 176.600 0.004 0.000 1.049 203 K CA 1.427 57.680 56.287 -0.056 0.000 0.931 203 K CB -0.386 32.089 32.500 -0.041 0.000 0.714 203 K HN 0.198 nan 8.250 nan 0.000 0.440 204 Y N 1.211 121.475 120.300 -0.061 0.000 2.181 204 Y HA -0.218 4.317 4.550 -0.024 0.000 0.288 204 Y C 1.701 177.652 175.900 0.084 0.000 1.146 204 Y CA 1.518 59.667 58.100 0.082 0.000 1.164 204 Y CB -0.163 38.312 38.460 0.025 0.000 0.982 204 Y HN 0.018 nan 8.280 nan 0.000 0.515 205 I N 1.064 121.536 120.570 -0.164 0.000 2.179 205 I HA -0.264 3.892 4.170 -0.024 0.000 0.242 205 I C 2.540 178.550 176.117 -0.177 0.000 1.088 205 I CA 1.632 62.767 61.300 -0.275 0.000 1.357 205 I CB -0.984 36.778 38.000 -0.398 0.000 1.051 205 I HN 0.191 nan 8.210 nan 0.000 0.409 206 K N 0.296 120.609 120.400 -0.145 0.000 2.103 206 K HA -0.242 4.064 4.320 -0.024 0.000 0.207 206 K C 2.072 178.562 176.600 -0.185 0.000 1.048 206 K CA 1.662 57.873 56.287 -0.126 0.000 0.930 206 K CB -0.048 32.390 32.500 -0.103 0.000 0.716 206 K HN 0.414 nan 8.250 nan 0.000 0.444 207 Q N -1.546 118.103 119.800 -0.252 0.000 2.212 207 Q HA -0.087 4.238 4.340 -0.024 0.000 0.199 207 Q C 0.921 176.508 176.000 -0.689 0.000 0.950 207 Q CA 1.196 56.724 55.803 -0.459 0.000 0.863 207 Q CB 0.289 28.703 28.738 -0.541 0.000 0.944 207 Q HN 0.427 nan 8.270 nan 0.000 0.465 208 Y N -2.318 117.680 120.300 -0.503 0.000 2.432 208 Y HA 0.195 4.730 4.550 -0.024 0.000 0.252 208 Y C 0.328 175.673 175.900 -0.925 0.000 1.097 208 Y CA -0.017 57.640 58.100 -0.738 0.000 1.250 208 Y CB 1.118 38.946 38.460 -1.053 0.000 1.245 208 Y HN 0.066 nan 8.280 nan 0.000 0.522 209 H N -0.935 118.082 119.070 -0.088 0.000 2.947 209 H HA 0.209 4.750 4.556 -0.024 0.000 0.222 209 H C 0.755 176.085 175.328 0.004 0.000 1.414 209 H CA -0.024 56.033 56.048 0.017 0.000 1.224 209 H CB 0.176 30.024 29.762 0.144 0.000 2.100 209 H HN 0.126 nan 8.280 nan 0.000 0.524 210 T N 0.476 115.044 114.554 0.024 0.000 2.665 210 T HA -0.151 4.184 4.350 -0.024 0.000 0.268 210 T C 1.916 176.647 174.700 0.052 0.000 1.035 210 T CA 2.386 64.488 62.100 0.004 0.000 1.151 210 T CB -0.063 68.783 68.868 -0.038 0.000 0.862 210 T HN 0.562 nan 8.240 nan 0.000 0.438 211 T N -1.423 113.178 114.554 0.079 0.000 3.174 211 T HA 0.586 4.921 4.350 -0.024 0.000 0.269 211 T C 0.474 175.257 174.700 0.137 0.000 1.017 211 T CA 0.032 62.187 62.100 0.092 0.000 0.899 211 T CB 0.392 69.300 68.868 0.067 0.000 1.077 211 T HN 0.638 nan 8.240 nan 0.000 0.552 212 G N 1.077 109.995 108.800 0.198 0.000 2.337 212 G HA2 0.337 4.282 3.960 -0.024 0.000 0.310 212 G HA3 0.337 4.282 3.960 -0.024 0.000 0.310 212 G C -1.244 173.845 174.900 0.316 0.000 1.534 212 G CA -0.981 44.267 45.100 0.246 0.000 0.982 212 G HN 0.498 nan 8.290 nan 0.000 0.672 213 L N 0.944 122.333 121.223 0.277 0.000 2.593 213 L HA 0.436 4.761 4.340 -0.024 0.000 0.287 213 L C 1.000 177.962 176.870 0.153 0.000 1.243 213 L CA 0.675 55.578 54.840 0.106 0.000 0.890 213 L CB 0.264 42.189 42.059 -0.224 0.000 1.134 213 L HN 0.607 nan 8.230 nan 0.000 0.502 214 T N 5.582 120.306 114.554 0.284 0.000 2.737 214 T HA 0.209 4.544 4.350 -0.024 0.000 0.296 214 T C -0.327 174.319 174.700 -0.089 0.000 0.922 214 T CA 0.092 62.293 62.100 0.168 0.000 1.079 214 T CB -0.204 68.775 68.868 0.185 0.000 0.892 214 T HN 0.528 nan 8.240 nan 0.000 0.514 215 W N 2.066 123.418 121.300 0.086 0.000 2.492 215 W HA 0.511 5.156 4.660 -0.025 0.000 0.373 215 W C 0.721 177.267 176.519 0.045 0.000 1.323 215 W CA -0.829 56.545 57.345 0.049 0.000 1.406 215 W CB 0.641 30.115 29.460 0.024 0.000 1.398 215 W HN 0.340 nan 8.180 nan 0.000 0.671 216 N N 1.083 119.969 118.700 0.310 0.000 2.524 216 N HA 0.319 5.045 4.740 -0.024 0.000 0.261 216 N C -2.178 173.422 175.510 0.150 0.000 0.998 216 N CA -2.275 50.880 53.050 0.174 0.000 0.915 216 N CB 1.860 40.425 38.487 0.129 0.000 1.187 216 N HN -0.111 nan 8.380 nan 0.000 0.507 217 P HA 0.014 nan 4.420 nan 0.000 0.230 217 P C 0.058 177.392 177.300 0.055 0.000 1.158 217 P CA 1.132 64.277 63.100 0.075 0.000 0.769 217 P CB 0.349 32.084 31.700 0.059 0.000 0.807 218 K N -0.950 119.485 120.400 0.059 0.000 2.414 218 K HA 0.267 4.572 4.320 -0.024 0.000 0.204 218 K C 1.218 177.848 176.600 0.049 0.000 1.026 218 K CA -0.245 56.068 56.287 0.044 0.000 1.108 218 K CB 0.677 33.199 32.500 0.037 0.000 0.855 218 K HN 0.076 nan 8.250 nan 0.000 0.517 219 G N 0.383 109.223 108.800 0.067 0.000 2.510 219 G HA2 0.410 4.356 3.960 -0.024 0.000 0.280 219 G HA3 0.410 4.356 3.960 -0.024 0.000 0.280 219 G C 0.204 175.140 174.900 0.060 0.000 1.386 219 G CA -0.431 44.712 45.100 0.070 0.000 1.047 219 G HN 0.180 nan 8.290 nan 0.000 0.527 220 G N -1.697 107.141 108.800 0.064 0.000 2.531 220 G HA2 0.397 4.343 3.960 -0.024 0.000 0.281 220 G HA3 0.397 4.343 3.960 -0.024 0.000 0.281 220 G C -0.713 174.220 174.900 0.056 0.000 1.382 220 G CA -0.388 44.742 45.100 0.050 0.000 1.045 220 G HN 0.475 nan 8.290 nan 0.000 0.533 221 D N 0.047 120.471 120.400 0.040 0.000 2.312 221 D HA 0.319 4.944 4.640 -0.024 0.000 0.252 221 D C 1.386 177.719 176.300 0.055 0.000 1.150 221 D CA 0.097 54.116 54.000 0.032 0.000 0.870 221 D CB 1.662 42.471 40.800 0.015 0.000 1.153 221 D HN 0.248 nan 8.370 nan 0.000 0.457 222 A N 4.824 127.688 122.820 0.074 0.000 1.972 222 A HA -0.180 4.126 4.320 -0.024 0.000 0.219 222 A C 1.975 179.607 177.584 0.080 0.000 1.169 222 A CA 1.218 53.332 52.037 0.129 0.000 0.635 222 A CB -0.241 18.875 19.000 0.192 0.000 0.810 222 A HN 0.680 nan 8.150 nan 0.000 0.446 223 K N 0.066 120.490 120.400 0.039 0.000 2.442 223 K HA -0.051 4.254 4.320 -0.024 0.000 0.198 223 K C 0.177 176.791 176.600 0.023 0.000 1.042 223 K CA 1.071 57.372 56.287 0.023 0.000 0.958 223 K CB -0.097 32.406 32.500 0.005 0.000 0.766 223 K HN 0.627 nan 8.250 nan 0.000 0.474 224 S N -1.723 113.994 115.700 0.028 0.000 2.579 224 S HA 0.748 5.203 4.470 -0.024 0.000 0.272 224 S C -0.777 173.840 174.600 0.029 0.000 1.141 224 S CA -0.837 57.377 58.200 0.024 0.000 0.843 224 S CB 2.040 65.250 63.200 0.017 0.000 1.122 224 S HN 0.130 nan 8.310 nan 0.000 0.468 225 A N 1.168 124.002 122.820 0.024 0.000 2.858 225 A HA 0.940 5.246 4.320 -0.024 0.000 0.232 225 A C 0.306 177.902 177.584 0.020 0.000 1.258 225 A CA -0.781 51.270 52.037 0.024 0.000 0.909 225 A CB 0.297 19.310 19.000 0.021 0.000 1.491 225 A HN 0.867 nan 8.150 nan 0.000 0.472 226 T N 0.000 114.565 114.554 0.018 0.000 3.816 226 T HA 0.000 4.335 4.350 -0.024 0.000 0.228 226 T CA 0.000 62.109 62.100 0.016 0.000 1.349 226 T CB 0.000 68.877 68.868 0.016 0.000 0.612 226 T HN 0.000 nan 8.240 nan 0.000 0.658