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 2iom_1_A DATA FIRST_RESID 97 DATA SEQUENCE QKTYQGNYGF HLGFLQSGTA KSVMCTYSPP LNKLFCQLAK TCPVQLWVSA DATA SEQUENCE TPPAGSRVRA MAIYKKSQHM TEVVRRCPHH ERCSDGDGLA PPQHLIRVEG DATA SEQUENCE NLYPEYLEDR QTFRHSVVVP YEPPEAGSEY TTIHYKYMCN SSCMGGMNRR DATA SEQUENCE PILTIITLED SSGNLLGRDS FEVRVCACPG RDRRTEE 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 97 Q HA 0.000 nan 4.340 nan 0.000 0.214 97 Q C 0.000 176.034 176.000 0.056 0.000 1.003 97 Q CA 0.000 55.825 55.803 0.036 0.000 1.022 97 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 98 K N 1.999 122.433 120.400 0.056 0.000 2.436 98 K HA 0.143 4.475 4.320 0.020 0.000 0.275 98 K C 0.166 176.835 176.600 0.116 0.000 0.999 98 K CA 0.419 56.752 56.287 0.076 0.000 0.980 98 K CB 0.573 33.112 32.500 0.064 0.000 0.919 98 K HN 0.788 nan 8.250 nan 0.000 0.484 99 T N -0.967 113.669 114.554 0.137 0.000 2.874 99 T HA 0.321 4.683 4.350 0.020 0.000 0.281 99 T C -0.557 174.301 174.700 0.263 0.000 0.994 99 T CA -0.536 61.675 62.100 0.184 0.000 1.015 99 T CB 0.697 69.655 68.868 0.150 0.000 1.028 99 T HN 0.482 nan 8.240 nan 0.000 0.523 100 Y N 0.954 121.334 120.300 0.132 0.000 2.541 100 Y HA 0.308 4.870 4.550 0.020 0.000 0.350 100 Y C 1.169 177.176 175.900 0.178 0.000 1.075 100 Y CA -1.116 57.057 58.100 0.122 0.000 1.302 100 Y CB 0.713 39.234 38.460 0.102 0.000 1.094 100 Y HN 0.828 nan 8.280 nan 0.000 0.579 101 Q N 3.401 123.144 119.800 -0.095 0.000 2.181 101 Q HA 0.067 4.419 4.340 0.020 0.000 0.205 101 Q C 1.288 177.118 176.000 -0.282 0.000 0.980 101 Q CA 1.294 57.056 55.803 -0.069 0.000 0.862 101 Q CB 0.009 28.724 28.738 -0.039 0.000 0.905 101 Q HN 0.987 nan 8.270 nan 0.000 0.429 102 G N 0.832 109.144 108.800 -0.814 0.000 2.697 102 G HA2 -0.365 3.607 3.960 0.020 0.000 0.240 102 G HA3 -0.365 3.607 3.960 0.020 0.000 0.240 102 G C -0.051 174.642 174.900 -0.346 0.000 1.346 102 G CA 0.159 44.736 45.100 -0.871 0.000 0.887 102 G HN 0.452 nan 8.290 nan 0.000 0.569 103 N N -1.033 117.487 118.700 -0.300 0.000 2.453 103 N HA 0.013 4.765 4.740 0.020 0.000 0.183 103 N C 1.291 176.454 175.510 -0.580 0.000 1.041 103 N CA 1.414 54.211 53.050 -0.423 0.000 0.900 103 N CB -0.040 38.129 38.487 -0.531 0.000 0.961 103 N HN 0.498 nan 8.380 nan 0.000 0.443 104 Y N -0.418 119.855 120.300 -0.045 0.000 2.507 104 Y HA 0.308 4.871 4.550 0.020 0.000 0.254 104 Y C 1.400 177.342 175.900 0.069 0.000 1.171 104 Y CA -0.502 57.599 58.100 0.002 0.000 1.238 104 Y CB 0.296 38.737 38.460 -0.032 0.000 1.148 104 Y HN -0.062 nan 8.280 nan 0.000 0.525 105 G N 1.190 110.058 108.800 0.113 0.000 2.356 105 G HA2 -0.367 3.605 3.960 0.020 0.000 0.296 105 G HA3 -0.367 3.605 3.960 0.020 0.000 0.296 105 G C -0.078 175.010 174.900 0.314 0.000 1.022 105 G CA -0.025 45.166 45.100 0.153 0.000 0.961 105 G HN 0.368 nan 8.290 nan 0.000 0.510 106 F N 3.572 123.606 119.950 0.139 0.000 2.504 106 F HA 0.569 5.108 4.527 0.019 0.000 0.369 106 F C 0.849 176.793 175.800 0.240 0.000 1.082 106 F CA -0.176 57.916 58.000 0.154 0.000 1.216 106 F CB 0.474 39.513 39.000 0.066 0.000 1.108 106 F HN 0.532 nan 8.300 nan 0.000 0.554 107 H N 5.285 123.960 119.070 -0.659 0.000 3.014 107 H HA 0.456 5.024 4.556 0.020 0.000 0.337 107 H C -1.766 173.259 175.328 -0.505 0.000 1.320 107 H CA -1.280 54.457 56.048 -0.519 0.000 1.128 107 H CB 0.711 30.345 29.762 -0.213 0.000 1.862 107 H HN 0.624 nan 8.280 nan 0.000 0.536 108 L N 0.617 121.657 121.223 -0.305 0.000 2.375 108 L HA 0.702 5.054 4.340 0.020 0.000 0.268 108 L C 0.805 177.449 176.870 -0.377 0.000 1.058 108 L CA -0.626 54.002 54.840 -0.355 0.000 0.803 108 L CB 1.718 43.617 42.059 -0.268 0.000 1.212 108 L HN 0.877 nan 8.230 nan 0.000 0.451 109 G N 0.665 109.127 108.800 -0.563 0.000 2.612 109 G HA2 0.744 4.716 3.960 0.020 0.000 0.298 109 G HA3 0.744 4.716 3.960 0.020 0.000 0.298 109 G C -1.692 172.644 174.900 -0.939 0.000 1.336 109 G CA -0.306 44.508 45.100 -0.476 0.000 0.953 109 G HN 0.274 nan 8.290 nan 0.000 0.482 110 F N -0.013 119.745 119.950 -0.320 0.000 2.578 110 F HA 0.470 5.008 4.527 0.019 0.000 0.311 110 F C 0.348 176.065 175.800 -0.139 0.000 1.094 110 F CA -0.861 56.938 58.000 -0.336 0.000 0.923 110 F CB 2.126 40.702 39.000 -0.706 0.000 1.230 110 F HN 0.185 nan 8.300 nan 0.000 0.450 111 L N 2.241 123.505 121.223 0.067 0.000 2.456 111 L HA 0.130 4.482 4.340 0.020 0.000 0.272 111 L C 0.458 177.407 176.870 0.131 0.000 1.189 111 L CA -0.095 54.787 54.840 0.070 0.000 0.846 111 L CB 0.484 42.578 42.059 0.059 0.000 1.111 111 L HN 0.640 nan 8.230 nan 0.000 0.475 112 Q N 2.041 121.904 119.800 0.105 0.000 2.286 112 Q HA 0.174 4.527 4.340 0.020 0.000 0.267 112 Q C -0.976 175.078 176.000 0.090 0.000 1.028 112 Q CA 0.015 55.881 55.803 0.106 0.000 0.901 112 Q CB 0.747 29.530 28.738 0.074 0.000 1.183 112 Q HN 0.666 nan 8.270 nan 0.000 0.392 113 S N 1.754 117.509 115.700 0.092 0.000 2.570 113 S HA 0.722 5.204 4.470 0.020 0.000 0.286 113 S C -0.229 174.393 174.600 0.037 0.000 1.099 113 S CA -0.581 57.660 58.200 0.069 0.000 0.913 113 S CB 1.881 65.135 63.200 0.089 0.000 1.085 113 S HN 0.811 nan 8.310 nan 0.000 0.480 114 G N 0.396 109.209 108.800 0.022 0.000 2.543 114 G HA2 0.478 4.450 3.960 0.020 0.000 0.267 114 G HA3 0.478 4.450 3.960 0.020 0.000 0.267 114 G C 0.236 175.122 174.900 -0.024 0.000 1.406 114 G CA -0.127 44.971 45.100 -0.003 0.000 1.048 114 G HN 0.763 nan 8.290 nan 0.000 0.548 115 T N -2.916 111.613 114.554 -0.042 0.000 3.331 115 T HA 0.618 4.980 4.350 0.020 0.000 0.282 115 T C 0.590 175.262 174.700 -0.048 0.000 1.010 115 T CA 0.342 62.400 62.100 -0.069 0.000 0.928 115 T CB 0.173 68.978 68.868 -0.106 0.000 1.154 115 T HN 0.838 nan 8.240 nan 0.000 0.516 116 A N 0.999 123.805 122.820 -0.024 0.000 2.483 116 A HA 0.584 4.916 4.320 0.020 0.000 0.238 116 A C 1.829 179.405 177.584 -0.013 0.000 1.070 116 A CA 0.215 52.244 52.037 -0.014 0.000 0.770 116 A CB -0.035 18.964 19.000 -0.000 0.000 1.008 116 A HN 0.730 nan 8.150 nan 0.000 0.497 117 K N 0.824 121.217 120.400 -0.010 0.000 2.211 117 K HA -0.123 4.209 4.320 0.020 0.000 0.204 117 K C 1.785 178.389 176.600 0.007 0.000 1.047 117 K CA 2.416 58.699 56.287 -0.006 0.000 0.935 117 K CB -0.941 nan 32.500 nan 0.000 0.728 117 K HN 1.524 nan 8.250 nan 0.000 0.452 118 S N -0.667 115.041 115.700 0.012 0.000 2.556 118 S HA 0.234 4.716 4.470 0.020 0.000 0.216 118 S C 0.745 175.363 174.600 0.030 0.000 0.970 118 S CA 0.161 58.374 58.200 0.022 0.000 0.912 118 S CB -0.355 62.857 63.200 0.021 0.000 0.790 118 S HN 0.313 nan 8.310 nan 0.000 0.504 119 V N 2.341 122.271 119.914 0.027 0.000 2.763 119 V HA 0.169 4.301 4.120 0.020 0.000 0.306 119 V C 1.053 177.181 176.094 0.056 0.000 1.059 119 V CA 0.409 62.733 62.300 0.040 0.000 1.138 119 V CB 0.601 32.443 31.823 0.032 0.000 0.940 119 V HN 0.607 nan 8.190 nan 0.000 0.489 120 M N 5.155 124.797 119.600 0.071 0.000 2.545 120 M HA 0.203 4.695 4.480 0.020 0.000 0.264 120 M C 0.387 176.755 176.300 0.113 0.000 1.155 120 M CA 0.487 55.839 55.300 0.087 0.000 1.162 120 M CB 0.412 33.064 32.600 0.086 0.000 1.330 120 M HN 0.825 nan 8.290 nan 0.000 0.479 121 C N -1.550 117.823 119.300 0.121 0.000 2.752 121 C HA 0.782 5.254 4.460 0.020 0.000 0.360 121 C C -0.384 174.695 174.990 0.148 0.000 1.081 121 C CA -0.897 58.212 59.018 0.152 0.000 1.272 121 C CB 0.987 28.828 27.740 0.168 0.000 1.754 121 C HN 0.275 nan 8.230 nan 0.000 0.483 122 T N 2.016 116.675 114.554 0.176 0.000 2.952 122 T HA 0.595 4.957 4.350 0.020 0.000 0.305 122 T C -1.725 173.107 174.700 0.221 0.000 1.064 122 T CA -0.086 62.110 62.100 0.159 0.000 1.008 122 T CB 1.420 70.335 68.868 0.078 0.000 1.078 122 T HN 1.005 nan 8.240 nan 0.000 0.459 123 Y N 3.481 123.795 120.300 0.024 0.000 2.342 123 Y HA 0.651 5.212 4.550 0.019 0.000 0.334 123 Y C 0.013 175.894 175.900 -0.031 0.000 1.067 123 Y CA -0.719 57.329 58.100 -0.087 0.000 1.128 123 Y CB 1.615 39.902 38.460 -0.288 0.000 1.200 123 Y HN 0.554 nan 8.280 nan 0.000 0.464 124 S N 8.101 123.377 115.700 -0.706 0.000 2.423 124 S HA 0.383 4.865 4.470 0.020 0.000 0.317 124 S C -2.125 171.917 174.600 -0.929 0.000 1.065 124 S CA -1.688 56.176 58.200 -0.560 0.000 1.111 124 S CB 0.996 64.103 63.200 -0.155 0.000 0.968 124 S HN 0.652 nan 8.310 nan 0.000 0.474 125 P HA -0.046 nan 4.420 nan 0.000 0.215 125 P C -1.354 175.831 177.300 -0.192 0.000 1.157 125 P CA 1.027 63.923 63.100 -0.339 0.000 0.863 125 P CB -0.613 31.043 31.700 -0.073 0.000 0.787 126 P HA -0.097 nan 4.420 nan 0.000 0.218 126 P C 1.222 178.480 177.300 -0.070 0.000 1.149 126 P CA 1.462 64.513 63.100 -0.081 0.000 0.817 126 P CB -0.301 31.359 31.700 -0.067 0.000 0.785 127 L N -1.779 119.382 121.223 -0.103 0.000 2.585 127 L HA 0.183 4.535 4.340 0.020 0.000 0.226 127 L C 0.658 177.485 176.870 -0.071 0.000 1.113 127 L CA -0.005 54.802 54.840 -0.055 0.000 0.876 127 L CB -1.057 41.006 42.059 0.006 0.000 1.072 127 L HN 0.000 nan 8.230 nan 0.000 0.468 128 N N 2.047 120.653 118.700 -0.156 0.000 2.705 128 N HA -0.263 4.489 4.740 0.020 0.000 0.255 128 N C -0.206 175.317 175.510 0.022 0.000 1.008 128 N CA 0.821 53.855 53.050 -0.026 0.000 0.742 128 N CB -0.723 37.843 38.487 0.133 0.000 0.906 128 N HN 0.469 nan 8.380 nan 0.000 0.541 129 K N 0.572 120.858 120.400 -0.189 0.000 2.443 129 K HA 0.512 4.844 4.320 0.020 0.000 0.252 129 K C -1.225 175.282 176.600 -0.155 0.000 0.933 129 K CA -1.022 55.185 56.287 -0.133 0.000 0.792 129 K CB 0.884 33.258 32.500 -0.210 0.000 1.185 129 K HN 0.131 nan 8.250 nan 0.000 0.425 130 L N 4.756 125.919 121.223 -0.100 0.000 2.289 130 L HA 0.512 4.864 4.340 0.020 0.000 0.285 130 L C -1.717 174.988 176.870 -0.274 0.000 1.049 130 L CA 0.218 55.029 54.840 -0.048 0.000 0.804 130 L CB 0.417 42.498 42.059 0.037 0.000 1.195 130 L HN 0.534 nan 8.230 nan 0.000 0.428 131 F N 5.142 125.090 119.950 -0.003 0.000 2.449 131 F HA 0.590 5.131 4.527 0.023 0.000 0.342 131 F C 0.148 175.962 175.800 0.022 0.000 1.127 131 F CA -0.399 57.595 58.000 -0.009 0.000 0.975 131 F CB 1.369 40.358 39.000 -0.019 0.000 1.146 131 F HN 0.750 nan 8.300 nan 0.000 0.444 132 C N 1.050 120.430 119.300 0.133 0.000 3.173 132 C HA 0.659 5.131 4.460 0.020 0.000 0.310 132 C C -0.765 174.298 174.990 0.121 0.000 1.306 132 C CA -1.116 57.987 59.018 0.141 0.000 1.426 132 C CB 1.256 29.095 27.740 0.165 0.000 1.800 132 C HN 0.831 nan 8.230 nan 0.000 0.470 133 Q N 0.680 120.556 119.800 0.127 0.000 2.312 133 Q HA 0.472 4.824 4.340 0.020 0.000 0.236 133 Q C -0.295 175.776 176.000 0.118 0.000 0.965 133 Q CA -0.674 55.195 55.803 0.109 0.000 0.894 133 Q CB 1.028 29.824 28.738 0.098 0.000 1.225 133 Q HN 0.716 nan 8.270 nan 0.000 0.478 134 L N 1.685 122.966 121.223 0.096 0.000 2.601 134 L HA 0.022 4.374 4.340 0.020 0.000 0.277 134 L C 0.357 177.281 176.870 0.090 0.000 1.219 134 L CA 1.634 56.524 54.840 0.083 0.000 0.915 134 L CB -0.219 41.871 42.059 0.052 0.000 1.160 134 L HN 0.865 nan 8.230 nan 0.000 0.494 135 A N 2.850 125.732 122.820 0.103 0.000 2.861 135 A HA -0.254 4.078 4.320 0.020 0.000 0.261 135 A C 0.685 178.334 177.584 0.108 0.000 1.351 135 A CA 1.471 53.564 52.037 0.092 0.000 0.904 135 A CB -2.332 16.702 19.000 0.057 0.000 1.076 135 A HN 0.695 nan 8.150 nan 0.000 0.729 136 K N 0.931 121.415 120.400 0.140 0.000 2.227 136 K HA 0.392 4.724 4.320 0.020 0.000 0.280 136 K C 0.182 176.886 176.600 0.172 0.000 1.041 136 K CA -0.203 56.166 56.287 0.137 0.000 0.905 136 K CB 0.829 33.408 32.500 0.132 0.000 1.068 136 K HN 0.329 nan 8.250 nan 0.000 0.470 137 T N 2.319 116.963 114.554 0.151 0.000 2.905 137 T HA -0.034 4.328 4.350 0.020 0.000 0.299 137 T C -0.079 174.751 174.700 0.216 0.000 1.024 137 T CA 0.138 62.348 62.100 0.182 0.000 1.151 137 T CB -0.173 68.793 68.868 0.163 0.000 0.987 137 T HN 0.554 nan 8.240 nan 0.000 0.535 138 C N 7.728 127.174 119.300 0.243 0.000 2.316 138 C HA 0.417 4.889 4.460 0.020 0.000 0.324 138 C C -2.105 172.958 174.990 0.121 0.000 1.226 138 C CA -1.737 57.421 59.018 0.233 0.000 1.450 138 C CB 0.839 28.788 27.740 0.349 0.000 2.123 138 C HN 0.642 nan 8.230 nan 0.000 0.454 139 P HA 0.270 nan 4.420 nan 0.000 0.282 139 P C -0.794 176.394 177.300 -0.187 0.000 1.262 139 P CA 0.288 63.207 63.100 -0.302 0.000 0.773 139 P CB 1.221 32.774 31.700 -0.245 0.000 0.879 140 V N 5.111 124.889 119.914 -0.227 0.000 2.487 140 V HA 0.234 4.366 4.120 0.020 0.000 0.298 140 V C 0.401 176.312 176.094 -0.305 0.000 1.028 140 V CA -0.578 61.543 62.300 -0.298 0.000 0.860 140 V CB 1.716 33.519 31.823 -0.033 0.000 0.991 140 V HN 0.480 nan 8.190 nan 0.000 0.427 141 Q N 4.598 124.133 119.800 -0.442 0.000 2.243 141 Q HA 0.620 4.972 4.340 0.020 0.000 0.252 141 Q C -1.121 174.760 176.000 -0.198 0.000 0.909 141 Q CA -0.383 55.242 55.803 -0.297 0.000 0.922 141 Q CB 1.907 30.393 28.738 -0.420 0.000 1.215 141 Q HN 0.577 nan 8.270 nan 0.000 0.427 142 L N 2.635 123.790 121.223 -0.113 0.000 2.280 142 L HA 0.457 4.809 4.340 0.020 0.000 0.287 142 L C -1.076 175.733 176.870 -0.101 0.000 1.023 142 L CA -0.643 54.188 54.840 -0.016 0.000 0.819 142 L CB 0.497 42.722 42.059 0.276 0.000 1.212 142 L HN 0.532 nan 8.230 nan 0.000 0.420 143 W N 3.719 124.794 121.300 -0.374 0.000 2.551 143 W HA 0.675 5.347 4.660 0.019 0.000 0.330 143 W C -0.350 176.060 176.519 -0.182 0.000 1.063 143 W CA -0.651 56.489 57.345 -0.342 0.000 1.222 143 W CB 1.929 30.904 29.460 -0.809 0.000 1.349 143 W HN 0.186 nan 8.180 nan 0.000 0.536 144 V N -0.300 119.767 119.914 0.255 0.000 3.049 144 V HA 0.605 4.737 4.120 0.020 0.000 0.309 144 V C 0.271 176.532 176.094 0.277 0.000 1.148 144 V CA -0.761 61.710 62.300 0.284 0.000 0.990 144 V CB 1.551 33.521 31.823 0.245 0.000 1.039 144 V HN 0.620 nan 8.190 nan 0.000 0.430 145 S N 0.546 116.396 115.700 0.250 0.000 2.517 145 S HA 0.712 5.194 4.470 0.020 0.000 0.214 145 S C 0.617 175.315 174.600 0.163 0.000 0.991 145 S CA 0.392 58.708 58.200 0.193 0.000 0.906 145 S CB 0.285 63.570 63.200 0.142 0.000 0.789 145 S HN 2.076 nan 8.310 nan 0.000 0.513 146 A N 0.880 123.823 122.820 0.205 0.000 2.572 146 A HA 0.659 4.991 4.320 0.020 0.000 0.295 146 A C -0.479 177.264 177.584 0.265 0.000 1.072 146 A CA -0.730 51.438 52.037 0.219 0.000 0.691 146 A CB 0.781 19.903 19.000 0.205 0.000 1.291 146 A HN 0.121 nan 8.150 nan 0.000 0.404 147 T N 3.995 118.660 114.554 0.184 0.000 2.799 147 T HA 0.415 4.778 4.350 0.020 0.000 0.296 147 T C -2.302 172.349 174.700 -0.081 0.000 0.947 147 T CA -0.078 62.076 62.100 0.089 0.000 1.141 147 T CB 0.076 68.996 68.868 0.086 0.000 0.891 147 T HN 0.421 nan 8.240 nan 0.000 0.533 148 P HA 0.177 nan 4.420 nan 0.000 0.270 148 P C -2.157 174.883 177.300 -0.433 0.000 1.223 148 P CA -1.255 61.280 63.100 -0.942 0.000 0.785 148 P CB -0.256 30.846 31.700 -0.997 0.000 0.923 149 P HA 0.049 nan 4.420 nan 0.000 0.269 149 P C -0.593 176.648 177.300 -0.099 0.000 1.215 149 P CA -0.077 62.938 63.100 -0.142 0.000 0.780 149 P CB 0.340 31.987 31.700 -0.089 0.000 0.898 150 A N 1.361 124.154 122.820 -0.045 0.000 2.520 150 A HA 0.392 4.724 4.320 0.020 0.000 0.235 150 A C 1.491 179.054 177.584 -0.036 0.000 1.065 150 A CA 0.740 52.761 52.037 -0.027 0.000 0.764 150 A CB -1.412 17.573 19.000 -0.024 0.000 1.002 150 A HN 0.949 nan 8.150 nan 0.000 0.502 151 G N 1.120 109.902 108.800 -0.029 0.000 2.143 151 G HA2 -0.202 3.770 3.960 0.020 0.000 0.249 151 G HA3 -0.202 3.770 3.960 0.020 0.000 0.249 151 G C 0.504 175.383 174.900 -0.034 0.000 0.981 151 G CA 0.444 45.521 45.100 -0.038 0.000 0.665 151 G HN 1.142 nan 8.290 nan 0.000 0.528 152 S N -0.286 115.398 115.700 -0.026 0.000 2.593 152 S HA 0.669 5.151 4.470 0.020 0.000 0.269 152 S C 0.734 175.341 174.600 0.011 0.000 1.334 152 S CA 0.056 58.222 58.200 -0.056 0.000 1.015 152 S CB 0.951 64.048 63.200 -0.172 0.000 0.912 152 S HN 0.606 nan 8.310 nan 0.000 0.541 153 R N 0.131 120.617 120.500 -0.022 0.000 2.854 153 R HA 0.703 5.055 4.340 0.020 0.000 0.271 153 R C -1.651 174.649 176.300 -0.001 0.000 0.994 153 R CA -0.779 55.327 56.100 0.009 0.000 0.945 153 R CB 1.598 31.891 30.300 -0.012 0.000 1.194 153 R HN 0.355 nan 8.270 nan 0.000 0.476 154 V N 1.837 121.780 119.914 0.049 0.000 2.407 154 V HA 0.453 4.585 4.120 0.020 0.000 0.291 154 V C -0.362 175.784 176.094 0.086 0.000 1.018 154 V CA -0.738 61.603 62.300 0.069 0.000 0.842 154 V CB 1.432 33.358 31.823 0.173 0.000 0.996 154 V HN 0.580 nan 8.190 nan 0.000 0.426 155 R N 3.383 123.918 120.500 0.059 0.000 2.460 155 R HA 0.825 5.177 4.340 0.020 0.000 0.303 155 R C -0.546 175.794 176.300 0.067 0.000 0.968 155 R CA -0.363 55.771 56.100 0.056 0.000 0.889 155 R CB 1.724 32.036 30.300 0.019 0.000 1.123 155 R HN 0.796 nan 8.270 nan 0.000 0.455 156 A N 5.452 128.297 122.820 0.041 0.000 2.318 156 A HA 0.575 4.907 4.320 0.020 0.000 0.317 156 A C -0.927 176.617 177.584 -0.066 0.000 1.159 156 A CA -0.742 51.251 52.037 -0.074 0.000 0.799 156 A CB 1.282 20.112 19.000 -0.283 0.000 1.194 156 A HN 0.820 nan 8.150 nan 0.000 0.479 157 M N 2.846 122.394 119.600 -0.086 0.000 2.433 157 M HA 0.698 5.190 4.480 0.020 0.000 0.290 157 M C -1.105 175.130 176.300 -0.109 0.000 1.173 157 M CA -0.511 54.747 55.300 -0.070 0.000 0.905 157 M CB 2.030 34.603 32.600 -0.046 0.000 1.692 157 M HN 0.875 nan 8.290 nan 0.000 0.462 158 A N 5.097 127.851 122.820 -0.110 0.000 2.312 158 A HA 0.868 5.200 4.320 0.020 0.000 0.326 158 A C -0.874 176.587 177.584 -0.206 0.000 1.172 158 A CA -0.745 51.200 52.037 -0.153 0.000 0.821 158 A CB 0.539 19.466 19.000 -0.123 0.000 1.166 158 A HN 0.932 nan 8.150 nan 0.000 0.493 159 I N -1.850 118.583 120.570 -0.228 0.000 2.894 159 I HA 0.601 4.783 4.170 0.020 0.000 0.302 159 I C -1.425 174.548 176.117 -0.240 0.000 1.188 159 I CA -1.092 60.078 61.300 -0.218 0.000 1.014 159 I CB 1.589 39.533 38.000 -0.093 0.000 1.242 159 I HN 0.522 nan 8.210 nan 0.000 0.430 160 Y N 2.877 123.173 120.300 -0.006 0.000 2.425 160 Y HA 0.191 4.739 4.550 -0.002 0.000 0.331 160 Y C 1.504 177.414 175.900 0.016 0.000 1.157 160 Y CA -0.020 58.087 58.100 0.013 0.000 1.372 160 Y CB 0.993 39.491 38.460 0.062 0.000 1.253 160 Y HN 0.665 nan 8.280 nan 0.000 0.536 161 K N 2.352 122.858 120.400 0.177 0.000 2.025 161 K HA -0.116 4.216 4.320 0.020 0.000 0.207 161 K C 0.478 177.136 176.600 0.097 0.000 1.049 161 K CA 0.817 57.160 56.287 0.093 0.000 0.933 161 K CB 0.017 32.551 32.500 0.057 0.000 0.714 161 K HN 0.560 nan 8.250 nan 0.000 0.438 162 K N 1.215 121.696 120.400 0.134 0.000 2.416 162 K HA -0.049 4.283 4.320 0.020 0.000 0.283 162 K C 0.872 177.485 176.600 0.021 0.000 1.037 162 K CA 0.033 56.364 56.287 0.073 0.000 0.995 162 K CB 1.080 33.641 32.500 0.100 0.000 0.938 162 K HN 0.071 nan 8.250 nan 0.000 0.475 163 S N 3.468 119.156 115.700 -0.020 0.000 2.380 163 S HA -0.263 4.219 4.470 0.020 0.000 0.229 163 S C 1.667 176.216 174.600 -0.085 0.000 1.043 163 S CA 2.126 60.306 58.200 -0.034 0.000 1.038 163 S CB -0.166 63.011 63.200 -0.037 0.000 0.872 163 S HN 0.810 nan 8.310 nan 0.000 0.456 164 Q N -1.247 118.430 119.800 -0.205 0.000 2.364 164 Q HA -0.090 4.262 4.340 0.020 0.000 0.207 164 Q C 1.012 176.792 176.000 -0.367 0.000 0.970 164 Q CA 1.722 57.331 55.803 -0.323 0.000 0.888 164 Q CB -0.495 27.963 28.738 -0.465 0.000 0.951 164 Q HN 0.821 nan 8.270 nan 0.000 0.469 165 H N -0.986 118.070 119.070 -0.022 0.000 2.893 165 H HA 0.276 4.845 4.556 0.022 0.000 0.270 165 H C 1.512 176.899 175.328 0.099 0.000 1.095 165 H CA -0.137 55.884 56.048 -0.046 0.000 1.186 165 H CB 0.441 30.064 29.762 -0.231 0.000 1.562 165 H HN 0.097 nan 8.280 nan 0.000 0.536 166 M N 1.177 120.882 119.600 0.175 0.000 2.195 166 M HA -0.164 4.328 4.480 0.020 0.000 0.260 166 M C 1.872 178.251 176.300 0.132 0.000 1.066 166 M CA 1.840 57.236 55.300 0.160 0.000 1.089 166 M CB 0.045 32.693 32.600 0.080 0.000 1.377 166 M HN 0.388 nan 8.290 nan 0.000 0.411 167 T N -2.685 111.932 114.554 0.104 0.000 3.085 167 T HA -0.019 4.343 4.350 0.020 0.000 0.263 167 T C 0.658 175.421 174.700 0.105 0.000 1.127 167 T CA 0.134 62.283 62.100 0.082 0.000 1.103 167 T CB -0.317 68.584 68.868 0.055 0.000 0.921 167 T HN 0.483 nan 8.240 nan 0.000 0.510 168 E N 1.617 121.916 120.200 0.165 0.000 2.259 168 E HA 0.317 4.679 4.350 0.020 0.000 0.281 168 E C -0.690 176.023 176.600 0.189 0.000 1.037 168 E CA -0.559 55.949 56.400 0.180 0.000 0.854 168 E CB 0.950 30.767 29.700 0.196 0.000 1.051 168 E HN 0.094 nan 8.360 nan 0.000 0.409 169 V N 5.189 125.151 119.914 0.079 0.000 2.540 169 V HA -0.050 4.083 4.120 0.020 0.000 0.297 169 V C 0.219 176.288 176.094 -0.042 0.000 1.024 169 V CA -0.074 62.207 62.300 -0.031 0.000 1.105 169 V CB 0.956 32.716 31.823 -0.105 0.000 0.938 169 V HN 0.469 nan 8.190 nan 0.000 0.482 170 V N 8.064 127.862 119.914 -0.194 0.000 2.470 170 V HA 0.412 4.544 4.120 0.020 0.000 0.276 170 V C 0.511 176.511 176.094 -0.156 0.000 1.040 170 V CA -0.056 62.076 62.300 -0.281 0.000 1.008 170 V CB 0.367 31.881 31.823 -0.514 0.000 0.990 170 V HN 1.062 nan 8.190 nan 0.000 0.477 171 R N 4.049 124.533 120.500 -0.027 0.000 2.795 171 R HA 0.685 5.037 4.340 0.020 0.000 0.268 171 R C -0.842 175.523 176.300 0.108 0.000 1.041 171 R CA -1.245 54.885 56.100 0.051 0.000 0.927 171 R CB 1.771 32.101 30.300 0.051 0.000 1.235 171 R HN 0.418 nan 8.270 nan 0.000 0.463 172 R N 0.297 120.884 120.500 0.145 0.000 2.641 172 R HA 0.212 4.564 4.340 0.020 0.000 0.269 172 R C 0.409 176.803 176.300 0.156 0.000 1.074 172 R CA -0.284 55.906 56.100 0.150 0.000 1.133 172 R CB 0.398 30.790 30.300 0.154 0.000 1.029 172 R HN 0.781 nan 8.270 nan 0.000 0.488 173 C N 1.023 120.436 119.300 0.188 0.000 2.705 173 C HA 0.201 4.673 4.460 0.020 0.000 0.382 173 C C -1.162 173.917 174.990 0.147 0.000 1.322 173 C CA -1.530 57.587 59.018 0.166 0.000 2.290 173 C CB 0.408 28.265 27.740 0.195 0.000 2.650 173 C HN 0.611 nan 8.230 nan 0.000 0.695 174 P HA -0.168 nan 4.420 nan 0.000 0.216 174 P C 1.506 178.857 177.300 0.084 0.000 1.153 174 P CA 2.180 65.332 63.100 0.086 0.000 0.858 174 P CB -0.285 31.456 31.700 0.069 0.000 0.789 175 H N -1.014 118.047 119.070 -0.016 0.000 2.290 175 H HA -0.170 4.395 4.556 0.016 0.000 0.298 175 H C 1.891 177.155 175.328 -0.108 0.000 1.087 175 H CA 2.064 58.055 56.048 -0.096 0.000 1.291 175 H CB -0.877 28.770 29.762 -0.191 0.000 1.369 175 H HN 0.242 nan 8.280 nan 0.000 0.492 176 H N -0.632 118.402 119.070 -0.060 0.000 2.428 176 H HA -0.029 4.534 4.556 0.013 0.000 0.296 176 H C 2.278 177.562 175.328 -0.073 0.000 1.062 176 H CA 1.037 57.016 56.048 -0.116 0.000 1.350 176 H CB 0.138 29.912 29.762 0.019 0.000 1.403 176 H HN 0.543 nan 8.280 nan 0.000 0.533 177 E N 1.146 121.400 120.200 0.090 0.000 2.160 177 E HA -0.177 4.185 4.350 0.020 0.000 0.195 177 E C 1.442 178.046 176.600 0.006 0.000 0.991 177 E CA 0.894 57.329 56.400 0.059 0.000 0.810 177 E CB 0.172 29.915 29.700 0.072 0.000 0.742 177 E HN 0.454 nan 8.360 nan 0.000 0.466 178 R N -0.352 120.127 120.500 -0.036 0.000 2.362 178 R HA 0.072 4.424 4.340 0.020 0.000 0.227 178 R C 2.360 178.601 176.300 -0.098 0.000 0.905 178 R CA 0.481 56.548 56.100 -0.054 0.000 1.067 178 R CB 0.048 30.325 30.300 -0.039 0.000 1.078 178 R HN 0.362 nan 8.270 nan 0.000 0.516 179 C N -0.291 118.918 119.300 -0.152 0.000 2.466 179 C HA 0.125 4.597 4.460 0.020 0.000 0.283 179 C C 0.801 175.750 174.990 -0.068 0.000 1.472 179 C CA -0.362 58.559 59.018 -0.162 0.000 1.765 179 C CB -0.727 26.889 27.740 -0.207 0.000 1.724 179 C HN 0.399 nan 8.230 nan 0.000 0.560 180 S N 1.539 117.211 115.700 -0.046 0.000 3.858 180 S HA -0.143 4.339 4.470 0.020 0.000 0.356 180 S C -0.082 174.504 174.600 -0.024 0.000 1.013 180 S CA 1.054 59.234 58.200 -0.033 0.000 1.083 180 S CB -1.954 61.228 63.200 -0.029 0.000 0.883 180 S HN 1.016 nan 8.310 nan 0.000 0.475 181 D N -0.133 120.255 120.400 -0.019 0.000 2.424 181 D HA 0.369 5.021 4.640 0.020 0.000 0.220 181 D C 0.906 177.188 176.300 -0.030 0.000 1.150 181 D CA 0.285 54.278 54.000 -0.012 0.000 0.831 181 D CB -0.367 40.440 40.800 0.012 0.000 0.981 181 D HN 0.560 nan 8.370 nan 0.000 0.500 182 G N 0.923 109.694 108.800 -0.049 0.000 2.554 182 G HA2 0.228 4.200 3.960 0.020 0.000 0.238 182 G HA3 0.228 4.200 3.960 0.020 0.000 0.238 182 G C 0.390 175.246 174.900 -0.073 0.000 1.259 182 G CA -0.261 44.791 45.100 -0.081 0.000 0.843 182 G HN 0.210 nan 8.290 nan 0.000 0.582 183 D N -1.188 119.156 120.400 -0.095 0.000 2.368 183 D HA 0.224 4.876 4.640 0.020 0.000 0.218 183 D C 1.569 177.823 176.300 -0.077 0.000 1.112 183 D CA 0.353 54.310 54.000 -0.072 0.000 0.834 183 D CB 0.006 40.769 40.800 -0.061 0.000 0.953 183 D HN 0.980 nan 8.370 nan 0.000 0.505 184 G N 0.241 108.983 108.800 -0.095 0.000 2.179 184 G HA2 -0.309 3.663 3.960 0.020 0.000 0.260 184 G HA3 -0.309 3.663 3.960 0.020 0.000 0.260 184 G C 0.737 175.580 174.900 -0.096 0.000 0.977 184 G CA 0.680 45.730 45.100 -0.084 0.000 0.641 184 G HN 0.435 nan 8.290 nan 0.000 0.533 185 L N -0.888 120.252 121.223 -0.138 0.000 2.663 185 L HA 0.583 4.935 4.340 0.020 0.000 0.218 185 L C 1.606 178.245 176.870 -0.385 0.000 1.043 185 L CA 0.595 55.360 54.840 -0.124 0.000 0.876 185 L CB -0.037 42.025 42.059 0.006 0.000 1.263 185 L HN 0.363 nan 8.230 nan 0.000 0.486 186 A N 1.217 123.624 122.820 -0.689 0.000 2.289 186 A HA 0.572 4.904 4.320 0.020 0.000 0.298 186 A C -2.378 174.779 177.584 -0.711 0.000 1.208 186 A CA -1.205 50.045 52.037 -1.311 0.000 0.845 186 A CB -0.162 18.090 19.000 -1.247 0.000 1.125 186 A HN -0.084 nan 8.150 nan 0.000 0.517 187 P HA 0.089 nan 4.420 nan 0.000 0.267 187 P C -1.720 175.428 177.300 -0.253 0.000 1.200 187 P CA -0.952 61.902 63.100 -0.409 0.000 0.772 187 P CB 0.372 31.797 31.700 -0.459 0.000 0.855 188 P HA -0.171 nan 4.420 nan 0.000 0.223 188 P C 0.639 177.955 177.300 0.027 0.000 1.144 188 P CA 1.539 64.609 63.100 -0.050 0.000 0.783 188 P CB 0.200 31.881 31.700 -0.032 0.000 0.771 189 Q N -1.654 118.190 119.800 0.073 0.000 2.424 189 Q HA 0.008 4.361 4.340 0.020 0.000 0.204 189 Q C 0.361 176.502 176.000 0.235 0.000 0.933 189 Q CA 0.397 56.301 55.803 0.168 0.000 0.929 189 Q CB -0.761 28.112 28.738 0.225 0.000 1.037 189 Q HN 0.451 nan 8.270 nan 0.000 0.511 190 H N 0.270 119.310 119.070 -0.050 0.000 2.848 190 H HA 0.009 4.578 4.556 0.021 0.000 0.317 190 H C 0.704 176.084 175.328 0.087 0.000 1.046 190 H CA -0.298 55.774 56.048 0.040 0.000 1.470 190 H CB 0.798 30.556 29.762 -0.007 0.000 1.483 190 H HN 0.065 nan 8.280 nan 0.000 0.548 191 L N 4.222 125.559 121.223 0.189 0.000 2.044 191 L HA 0.129 4.481 4.340 0.020 0.000 0.205 191 L C 0.305 177.232 176.870 0.095 0.000 1.075 191 L CA 1.486 56.405 54.840 0.132 0.000 0.747 191 L CB 0.065 42.193 42.059 0.115 0.000 0.903 191 L HN 0.514 nan 8.230 nan 0.000 0.435 192 I N 0.970 121.592 120.570 0.087 0.000 2.331 192 I HA 0.285 4.467 4.170 0.020 0.000 0.292 192 I C -0.009 176.223 176.117 0.193 0.000 0.998 192 I CA -0.321 60.967 61.300 -0.020 0.000 1.267 192 I CB 0.925 38.861 38.000 -0.106 0.000 1.386 192 I HN 0.132 nan 8.210 nan 0.000 0.476 193 R N 4.323 124.916 120.500 0.154 0.000 2.854 193 R HA 0.787 5.139 4.340 0.020 0.000 0.271 193 R C -1.287 175.157 176.300 0.241 0.000 0.996 193 R CA -0.973 55.313 56.100 0.310 0.000 0.961 193 R CB 2.712 33.129 30.300 0.194 0.000 1.182 193 R HN 0.298 nan 8.270 nan 0.000 0.479 194 V N 0.849 120.893 119.914 0.217 0.000 2.667 194 V HA 0.382 4.514 4.120 0.020 0.000 0.308 194 V C -0.379 175.738 176.094 0.039 0.000 1.048 194 V CA -0.607 61.722 62.300 0.048 0.000 0.928 194 V CB 1.775 33.568 31.823 -0.050 0.000 1.004 194 V HN 0.753 nan 8.190 nan 0.000 0.444 195 E N 1.941 122.133 120.200 -0.013 0.000 2.275 195 E HA 0.548 4.910 4.350 0.020 0.000 0.270 195 E C 0.363 176.911 176.600 -0.086 0.000 0.882 195 E CA 0.162 56.547 56.400 -0.025 0.000 0.758 195 E CB 1.794 31.491 29.700 -0.005 0.000 1.195 195 E HN 1.000 nan 8.360 nan 0.000 0.419 196 G N 3.627 112.359 108.800 -0.114 0.000 2.131 196 G HA2 -0.223 3.749 3.960 0.020 0.000 0.223 196 G HA3 -0.223 3.749 3.960 0.020 0.000 0.223 196 G C -0.409 174.414 174.900 -0.127 0.000 0.990 196 G CA 0.129 45.137 45.100 -0.154 0.000 0.671 196 G HN 0.510 nan 8.290 nan 0.000 0.521 197 N N -0.169 118.457 118.700 -0.122 0.000 2.352 197 N HA 0.454 5.206 4.740 0.020 0.000 0.291 197 N C 1.238 176.606 175.510 -0.236 0.000 1.040 197 N CA -0.682 52.282 53.050 -0.144 0.000 0.864 197 N CB 1.499 39.935 38.487 -0.085 0.000 1.440 197 N HN 0.013 nan 8.380 nan 0.000 0.483 198 L N 2.611 123.545 121.223 -0.481 0.000 2.552 198 L HA 0.055 4.408 4.340 0.020 0.000 0.227 198 L C 0.044 176.462 176.870 -0.753 0.000 1.146 198 L CA 0.727 55.148 54.840 -0.699 0.000 0.858 198 L CB -0.189 41.266 42.059 -1.005 0.000 0.969 198 L HN 0.541 nan 8.230 nan 0.000 0.451 199 Y N -0.821 119.460 120.300 -0.032 0.000 2.669 199 Y HA 0.311 4.872 4.550 0.019 0.000 0.302 199 Y C -2.161 173.712 175.900 -0.045 0.000 1.000 199 Y CA -3.077 55.004 58.100 -0.032 0.000 1.222 199 Y CB -0.648 37.790 38.460 -0.037 0.000 1.209 199 Y HN -0.015 nan 8.280 nan 0.000 0.571 200 P HA 0.135 nan 4.420 nan 0.000 0.279 200 P C -0.495 176.751 177.300 -0.090 0.000 1.239 200 P CA -0.011 63.040 63.100 -0.081 0.000 0.789 200 P CB 1.608 33.239 31.700 -0.114 0.000 0.933 201 E N 2.152 122.246 120.200 -0.178 0.000 2.155 201 E HA 0.261 4.623 4.350 0.020 0.000 0.264 201 E C -1.025 175.444 176.600 -0.218 0.000 0.886 201 E CA -0.521 55.822 56.400 -0.096 0.000 0.752 201 E CB 0.882 30.565 29.700 -0.028 0.000 1.133 201 E HN 0.417 nan 8.360 nan 0.000 0.414 202 Y N 3.247 123.547 120.300 -0.000 0.000 2.425 202 Y HA 0.275 4.836 4.550 0.018 0.000 0.347 202 Y C 0.021 175.958 175.900 0.062 0.000 0.976 202 Y CA -0.316 57.778 58.100 -0.011 0.000 1.190 202 Y CB 0.472 38.765 38.460 -0.277 0.000 1.136 202 Y HN 0.287 nan 8.280 nan 0.000 0.517 203 L N 2.807 124.185 121.223 0.259 0.000 2.313 203 L HA 0.632 4.984 4.340 0.020 0.000 0.268 203 L C -0.426 176.610 176.870 0.277 0.000 1.010 203 L CA -1.023 53.943 54.840 0.208 0.000 0.814 203 L CB 2.233 44.356 42.059 0.107 0.000 1.304 203 L HN 0.471 nan 8.230 nan 0.000 0.441 204 E N 0.821 121.142 120.200 0.201 0.000 2.265 204 E HA 0.158 4.520 4.350 0.020 0.000 0.262 204 E C -1.573 175.080 176.600 0.087 0.000 0.889 204 E CA -0.678 55.856 56.400 0.223 0.000 0.789 204 E CB 1.753 31.628 29.700 0.292 0.000 1.221 204 E HN 0.608 nan 8.360 nan 0.000 0.414 205 D N 2.808 123.222 120.400 0.024 0.000 2.450 205 D HA -0.005 4.647 4.640 0.020 0.000 0.247 205 D C 1.160 177.293 176.300 -0.279 0.000 1.162 205 D CA -0.009 53.936 54.000 -0.092 0.000 0.879 205 D CB 0.807 41.552 40.800 -0.092 0.000 1.163 205 D HN 0.328 nan 8.370 nan 0.000 0.472 206 R N 2.600 122.945 120.500 -0.259 0.000 2.193 206 R HA -0.136 4.216 4.340 0.020 0.000 0.229 206 R C 1.374 177.286 176.300 -0.647 0.000 1.110 206 R CA 1.299 57.172 56.100 -0.378 0.000 0.988 206 R CB -0.158 30.037 30.300 -0.175 0.000 0.871 206 R HN 0.696 nan 8.270 nan 0.000 0.458 207 Q N -1.150 118.357 119.800 -0.488 0.000 2.387 207 Q HA 0.008 4.360 4.340 0.020 0.000 0.208 207 Q C 1.826 177.595 176.000 -0.386 0.000 0.935 207 Q CA 1.401 56.969 55.803 -0.393 0.000 0.891 207 Q CB 0.241 28.877 28.738 -0.170 0.000 1.007 207 Q HN 0.396 nan 8.270 nan 0.000 0.548 208 T N -2.709 111.683 114.554 -0.270 0.000 3.051 208 T HA 0.030 4.393 4.350 0.020 0.000 0.255 208 T C 0.480 175.232 174.700 0.086 0.000 1.085 208 T CA 0.090 62.159 62.100 -0.052 0.000 1.109 208 T CB -0.070 68.784 68.868 -0.024 0.000 0.921 208 T HN 0.251 nan 8.240 nan 0.000 0.488 209 F N 0.510 120.467 119.950 0.011 0.000 2.914 209 F HA -0.172 4.386 4.527 0.051 0.000 0.304 209 F C 0.648 176.429 175.800 -0.033 0.000 0.712 209 F CA 0.022 58.034 58.000 0.019 0.000 1.211 209 F CB -2.142 36.864 39.000 0.012 0.000 1.515 209 F HN 0.220 nan 8.300 nan 0.000 0.350 210 R N 0.247 120.778 120.500 0.052 0.000 2.543 210 R HA 0.372 4.724 4.340 0.020 0.000 0.277 210 R C 0.291 176.601 176.300 0.017 0.000 1.074 210 R CA -0.236 55.833 56.100 -0.051 0.000 1.076 210 R CB 0.419 30.694 30.300 -0.042 0.000 0.993 210 R HN 0.371 nan 8.270 nan 0.000 0.459 211 H N -0.169 118.838 119.070 -0.106 0.000 2.505 211 H HA 0.330 4.893 4.556 0.011 0.000 0.355 211 H C 0.090 175.344 175.328 -0.123 0.000 1.179 211 H CA -0.461 55.446 56.048 -0.234 0.000 1.343 211 H CB 1.459 30.811 29.762 -0.683 0.000 1.501 211 H HN 0.671 nan 8.280 nan 0.000 0.569 212 S N 0.772 116.544 115.700 0.120 0.000 2.578 212 S HA 0.383 4.865 4.470 0.020 0.000 0.272 212 S C -1.624 173.051 174.600 0.125 0.000 1.145 212 S CA -0.985 57.271 58.200 0.093 0.000 0.835 212 S CB 1.598 64.828 63.200 0.049 0.000 1.104 212 S HN 0.467 nan 8.310 nan 0.000 0.458 213 V N 1.694 121.627 119.914 0.032 0.000 2.531 213 V HA 0.795 4.927 4.120 0.020 0.000 0.301 213 V C -1.280 174.773 176.094 -0.069 0.000 1.034 213 V CA -0.394 61.820 62.300 -0.143 0.000 0.865 213 V CB 1.374 33.031 31.823 -0.276 0.000 0.995 213 V HN 1.000 nan 8.190 nan 0.000 0.424 214 V N 7.019 126.871 119.914 -0.103 0.000 2.581 214 V HA 0.750 4.882 4.120 0.020 0.000 0.303 214 V C -0.178 175.897 176.094 -0.032 0.000 1.041 214 V CA -0.240 62.044 62.300 -0.028 0.000 0.907 214 V CB 1.942 33.756 31.823 -0.015 0.000 0.994 214 V HN 0.986 nan 8.190 nan 0.000 0.442 215 V N 2.516 122.440 119.914 0.017 0.000 2.962 215 V HA 0.766 4.898 4.120 0.020 0.000 0.313 215 V C -2.941 173.177 176.094 0.040 0.000 1.099 215 V CA -2.922 59.396 62.300 0.031 0.000 0.971 215 V CB 2.011 33.846 31.823 0.019 0.000 1.028 215 V HN 0.670 nan 8.190 nan 0.000 0.430 216 P HA 0.181 nan 4.420 nan 0.000 0.269 216 P C -1.362 175.943 177.300 0.009 0.000 1.209 216 P CA 0.194 63.292 63.100 -0.003 0.000 0.776 216 P CB 0.059 31.711 31.700 -0.081 0.000 0.876 217 Y N 2.794 123.058 120.300 -0.059 0.000 2.359 217 Y HA 0.223 4.785 4.550 0.019 0.000 0.334 217 Y C 0.271 176.135 175.900 -0.060 0.000 1.058 217 Y CA -0.285 57.781 58.100 -0.057 0.000 1.244 217 Y CB 0.487 38.892 38.460 -0.092 0.000 1.187 217 Y HN 0.402 nan 8.280 nan 0.000 0.510 218 E N 7.115 126.747 120.200 -0.947 0.000 2.248 218 E HA 0.538 4.900 4.350 0.020 0.000 0.267 218 E C -3.090 172.990 176.600 -0.867 0.000 0.877 218 E CA -2.691 53.302 56.400 -0.679 0.000 0.759 218 E CB 2.017 31.518 29.700 -0.332 0.000 1.182 218 E HN 0.352 nan 8.360 nan 0.000 0.418 219 P HA 0.123 nan 4.420 nan 0.000 0.270 219 P C -2.456 174.694 177.300 -0.251 0.000 1.223 219 P CA -0.904 62.038 63.100 -0.263 0.000 0.785 219 P CB -0.181 31.461 31.700 -0.096 0.000 0.923 220 P HA 0.036 nan 4.420 nan 0.000 0.267 220 P C -0.048 177.115 177.300 -0.229 0.000 1.200 220 P CA 0.319 63.256 63.100 -0.272 0.000 0.772 220 P CB 0.333 31.846 31.700 -0.312 0.000 0.855 221 E N 0.773 120.825 120.200 -0.247 0.000 2.470 221 E HA 0.190 4.552 4.350 0.020 0.000 0.258 221 E C 0.238 176.741 176.600 -0.163 0.000 1.295 221 E CA -0.397 55.893 56.400 -0.183 0.000 1.032 221 E CB 0.188 29.783 29.700 -0.176 0.000 0.980 221 E HN 0.453 nan 8.360 nan 0.000 0.500 222 A N 0.557 123.305 122.820 -0.120 0.000 2.492 222 A HA 0.393 4.725 4.320 0.020 0.000 0.254 222 A C 0.923 178.445 177.584 -0.102 0.000 1.091 222 A CA 0.566 52.546 52.037 -0.095 0.000 0.768 222 A CB -0.621 18.337 19.000 -0.069 0.000 1.028 222 A HN 0.763 nan 8.150 nan 0.000 0.498 223 G N 1.067 109.810 108.800 -0.095 0.000 2.212 223 G HA2 0.028 4.000 3.960 0.020 0.000 0.255 223 G HA3 0.028 4.000 3.960 0.020 0.000 0.255 223 G C 0.083 174.904 174.900 -0.133 0.000 1.062 223 G CA 0.581 45.629 45.100 -0.086 0.000 0.815 223 G HN 1.822 nan 8.290 nan 0.000 0.497 224 S N -0.793 114.790 115.700 -0.195 0.000 2.541 224 S HA 0.613 5.096 4.470 0.020 0.000 0.271 224 S C 0.598 174.996 174.600 -0.337 0.000 1.133 224 S CA 0.232 58.225 58.200 -0.345 0.000 0.876 224 S CB 1.246 64.127 63.200 -0.531 0.000 1.105 224 S HN 0.518 nan 8.310 nan 0.000 0.470 225 E N 2.201 122.172 120.200 -0.383 0.000 2.501 225 E HA 0.173 4.535 4.350 0.020 0.000 0.201 225 E C -0.397 175.903 176.600 -0.500 0.000 1.016 225 E CA -0.116 56.117 56.400 -0.279 0.000 0.920 225 E CB 0.090 29.764 29.700 -0.042 0.000 1.023 225 E HN 0.662 nan 8.360 nan 0.000 0.474 226 Y N -1.390 118.484 120.300 -0.710 0.000 2.615 226 Y HA 0.732 5.294 4.550 0.020 0.000 0.341 226 Y C -0.624 174.980 175.900 -0.493 0.000 1.089 226 Y CA -1.377 56.193 58.100 -0.884 0.000 1.049 226 Y CB 1.172 38.596 38.460 -1.727 0.000 1.296 226 Y HN -0.280 nan 8.280 nan 0.000 0.470 227 T N 1.438 115.869 114.554 -0.206 0.000 2.856 227 T HA 0.564 4.926 4.350 0.020 0.000 0.283 227 T C -0.858 173.821 174.700 -0.036 0.000 1.008 227 T CA -0.658 61.337 62.100 -0.175 0.000 0.997 227 T CB 1.466 70.218 68.868 -0.194 0.000 0.992 227 T HN 0.723 nan 8.240 nan 0.000 0.454 228 T N 3.423 117.948 114.554 -0.048 0.000 2.824 228 T HA 0.636 4.999 4.350 0.020 0.000 0.280 228 T C -0.225 174.395 174.700 -0.133 0.000 0.995 228 T CA -0.495 61.561 62.100 -0.075 0.000 1.009 228 T CB 0.545 69.384 68.868 -0.049 0.000 0.955 228 T HN 0.394 nan 8.240 nan 0.000 0.452 229 I N 2.680 123.114 120.570 -0.226 0.000 2.509 229 I HA 0.345 4.527 4.170 0.020 0.000 0.293 229 I C -0.660 175.161 176.117 -0.493 0.000 1.020 229 I CA -0.983 60.142 61.300 -0.292 0.000 1.088 229 I CB 1.729 39.530 38.000 -0.331 0.000 1.267 229 I HN 0.640 nan 8.210 nan 0.000 0.430 230 H N 5.252 124.108 119.070 -0.356 0.000 2.519 230 H HA 0.472 5.040 4.556 0.019 0.000 0.316 230 H C -1.295 173.841 175.328 -0.321 0.000 1.065 230 H CA -0.177 55.734 56.048 -0.228 0.000 1.264 230 H CB 0.661 30.359 29.762 -0.106 0.000 1.413 230 H HN 0.288 nan 8.280 nan 0.000 0.465 231 Y N 1.529 121.895 120.300 0.110 0.000 2.528 231 Y HA 0.415 4.978 4.550 0.021 0.000 0.335 231 Y C 0.143 176.048 175.900 0.009 0.000 1.093 231 Y CA -1.050 57.068 58.100 0.029 0.000 1.134 231 Y CB 1.718 40.183 38.460 0.008 0.000 1.253 231 Y HN 0.519 nan 8.280 nan 0.000 0.478 232 K N 0.612 121.046 120.400 0.057 0.000 2.502 232 K HA 0.578 4.911 4.320 0.020 0.000 0.257 232 K C -2.220 174.257 176.600 -0.206 0.000 0.938 232 K CA -0.994 55.311 56.287 0.030 0.000 0.819 232 K CB 1.855 34.407 32.500 0.086 0.000 1.333 232 K HN 0.558 nan 8.250 nan 0.000 0.434 233 Y N 2.168 122.544 120.300 0.127 0.000 2.331 233 Y HA 0.253 4.812 4.550 0.015 0.000 0.338 233 Y C 0.734 176.652 175.900 0.029 0.000 0.976 233 Y CA -1.063 57.085 58.100 0.080 0.000 1.137 233 Y CB 1.811 40.311 38.460 0.066 0.000 1.172 233 Y HN 0.488 nan 8.280 nan 0.000 0.478 234 M N 1.908 121.563 119.600 0.091 0.000 2.568 234 M HA 0.157 4.649 4.480 0.020 0.000 0.226 234 M C -0.490 175.712 176.300 -0.163 0.000 1.148 234 M CA 0.160 55.451 55.300 -0.015 0.000 1.007 234 M CB -0.890 31.709 32.600 -0.001 0.000 1.651 234 M HN 0.524 nan 8.290 nan 0.000 0.488 235 C N 0.572 119.822 119.300 -0.083 0.000 3.086 235 C HA 0.496 4.968 4.460 0.020 0.000 0.311 235 C C -0.066 174.913 174.990 -0.019 0.000 1.260 235 C CA -1.193 57.734 59.018 -0.152 0.000 1.426 235 C CB 2.070 29.818 27.740 0.013 0.000 1.826 235 C HN 0.401 nan 8.230 nan 0.000 0.474 236 N N 1.198 119.908 118.700 0.017 0.000 2.513 236 N HA 0.177 4.929 4.740 0.020 0.000 0.274 236 N C 0.847 176.394 175.510 0.062 0.000 1.189 236 N CA -0.052 53.033 53.050 0.058 0.000 0.975 236 N CB 1.336 39.880 38.487 0.095 0.000 1.157 236 N HN 0.649 nan 8.380 nan 0.000 0.465 237 S N 0.204 115.927 115.700 0.038 0.000 2.419 237 S HA -0.127 4.355 4.470 0.020 0.000 0.233 237 S C 1.813 176.443 174.600 0.050 0.000 1.016 237 S CA 1.209 59.428 58.200 0.033 0.000 0.974 237 S CB -0.118 63.083 63.200 0.002 0.000 0.786 237 S HN 0.742 nan 8.310 nan 0.000 0.492 238 S N -0.173 115.559 115.700 0.054 0.000 2.562 238 S HA 0.067 4.550 4.470 0.020 0.000 0.221 238 S C 0.729 175.365 174.600 0.060 0.000 0.975 238 S CA -0.277 57.953 58.200 0.049 0.000 0.918 238 S CB -0.856 62.373 63.200 0.047 0.000 0.772 238 S HN 0.394 nan 8.310 nan 0.000 0.531 239 C N 3.790 123.146 119.300 0.094 0.000 2.409 239 C HA 0.142 4.614 4.460 0.020 0.000 0.398 239 C C 0.929 175.967 174.990 0.080 0.000 1.507 239 C CA -0.146 58.944 59.018 0.120 0.000 1.460 239 C CB -1.863 25.993 27.740 0.194 0.000 2.472 239 C HN 0.605 nan 8.230 nan 0.000 0.614 240 M N 3.301 122.933 119.600 0.052 0.000 2.238 240 M HA 0.313 4.805 4.480 0.020 0.000 0.347 240 M C 1.449 177.774 176.300 0.041 0.000 1.173 240 M CA 1.365 56.681 55.300 0.026 0.000 1.147 240 M CB 0.353 32.957 32.600 0.007 0.000 1.547 240 M HN 0.996 nan 8.290 nan 0.000 0.455 241 G N 1.618 110.434 108.800 0.028 0.000 2.225 241 G HA2 -0.209 3.763 3.960 0.020 0.000 0.254 241 G HA3 -0.209 3.763 3.960 0.020 0.000 0.254 241 G C 0.298 175.238 174.900 0.066 0.000 0.988 241 G CA 0.106 45.230 45.100 0.039 0.000 0.625 241 G HN 0.989 nan 8.290 nan 0.000 0.527 242 G N -0.869 107.981 108.800 0.083 0.000 3.414 242 G HA2 0.550 4.523 3.960 0.020 0.000 0.196 242 G HA3 0.550 4.523 3.960 0.020 0.000 0.196 242 G C 1.297 176.281 174.900 0.140 0.000 1.486 242 G CA 0.408 45.582 45.100 0.122 0.000 0.811 242 G HN 0.236 nan 8.290 nan 0.000 0.704 243 M N 0.143 119.844 119.600 0.170 0.000 2.394 243 M HA 0.070 4.563 4.480 0.020 0.000 0.264 243 M C 0.994 177.330 176.300 0.060 0.000 1.073 243 M CA 0.692 56.138 55.300 0.242 0.000 1.111 243 M CB -0.227 32.505 32.600 0.220 0.000 1.401 243 M HN 0.471 nan 8.290 nan 0.000 0.448 244 N N 1.960 120.677 118.700 0.030 0.000 2.686 244 N HA -0.232 4.520 4.740 0.020 0.000 0.261 244 N C -0.382 175.102 175.510 -0.042 0.000 1.001 244 N CA 1.019 54.056 53.050 -0.022 0.000 0.764 244 N CB -0.564 37.880 38.487 -0.070 0.000 0.898 244 N HN 0.499 nan 8.380 nan 0.000 0.544 245 R N -2.931 117.568 120.500 -0.002 0.000 3.977 245 R HA -0.267 4.085 4.340 0.020 0.000 0.428 245 R C -0.431 175.864 176.300 -0.009 0.000 1.079 245 R CA 1.526 57.626 56.100 -0.001 0.000 1.269 245 R CB -1.331 28.964 30.300 -0.008 0.000 1.856 245 R HN 0.516 nan 8.270 nan 0.000 0.551 246 R N 2.298 122.781 120.500 -0.029 0.000 2.267 246 R HA 0.187 4.539 4.340 0.020 0.000 0.319 246 R C -1.977 174.392 176.300 0.115 0.000 1.067 246 R CA -1.492 54.592 56.100 -0.026 0.000 0.936 246 R CB 0.501 30.627 30.300 -0.289 0.000 1.006 246 R HN -0.005 nan 8.270 nan 0.000 0.452 247 P HA 0.019 nan 4.420 nan 0.000 0.269 247 P C -0.374 176.986 177.300 0.101 0.000 1.209 247 P CA 0.206 63.338 63.100 0.053 0.000 0.776 247 P CB 0.680 32.391 31.700 0.017 0.000 0.876 248 I N -0.569 119.993 120.570 -0.013 0.000 3.108 248 I HA 0.616 4.798 4.170 0.020 0.000 0.312 248 I C -0.903 175.131 176.117 -0.139 0.000 1.095 248 I CA -1.723 59.526 61.300 -0.085 0.000 1.000 248 I CB 1.927 39.808 38.000 -0.198 0.000 1.229 248 I HN 0.095 nan 8.210 nan 0.000 0.454 249 L N 1.340 122.464 121.223 -0.165 0.000 2.333 249 L HA 0.553 4.905 4.340 0.020 0.000 0.269 249 L C -0.354 176.325 176.870 -0.317 0.000 1.010 249 L CA -0.655 54.047 54.840 -0.230 0.000 0.818 249 L CB 2.003 43.971 42.059 -0.151 0.000 1.306 249 L HN 0.580 nan 8.230 nan 0.000 0.430 250 T N 3.382 117.587 114.554 -0.581 0.000 3.029 250 T HA 0.402 4.764 4.350 0.020 0.000 0.346 250 T C 0.118 174.529 174.700 -0.482 0.000 1.211 250 T CA -0.407 61.333 62.100 -0.600 0.000 1.009 250 T CB -0.155 68.183 68.868 -0.883 0.000 1.084 250 T HN 0.172 nan 8.240 nan 0.000 0.536 251 I N 4.551 124.987 120.570 -0.222 0.000 2.505 251 I HA 0.154 4.336 4.170 0.020 0.000 0.287 251 I C 0.240 176.352 176.117 -0.009 0.000 1.104 251 I CA -0.394 60.860 61.300 -0.077 0.000 1.387 251 I CB -0.300 37.679 38.000 -0.035 0.000 1.404 251 I HN 0.387 nan 8.210 nan 0.000 0.528 252 I N 6.862 127.502 120.570 0.117 0.000 2.321 252 I HA 0.239 4.421 4.170 0.020 0.000 0.291 252 I C 0.489 176.764 176.117 0.264 0.000 0.998 252 I CA -0.338 61.094 61.300 0.221 0.000 1.227 252 I CB 1.418 39.653 38.000 0.392 0.000 1.368 252 I HN 0.544 nan 8.210 nan 0.000 0.466 253 T N 4.314 118.940 114.554 0.120 0.000 2.786 253 T HA 0.502 4.864 4.350 0.020 0.000 0.283 253 T C -0.463 174.118 174.700 -0.199 0.000 0.992 253 T CA -0.752 61.349 62.100 0.002 0.000 0.954 253 T CB 1.750 70.624 68.868 0.010 0.000 0.934 253 T HN 0.270 nan 8.240 nan 0.000 0.440 254 L N 3.290 124.171 121.223 -0.570 0.000 2.369 254 L HA 0.442 4.794 4.340 0.020 0.000 0.279 254 L C -0.125 176.566 176.870 -0.298 0.000 1.108 254 L CA 0.479 54.949 54.840 -0.617 0.000 0.852 254 L CB -0.245 41.145 42.059 -1.115 0.000 1.169 254 L HN 0.757 nan 8.230 nan 0.000 0.452 255 E N 2.336 122.418 120.200 -0.197 0.000 2.299 255 E HA 0.381 4.743 4.350 0.020 0.000 0.265 255 E C -1.141 175.389 176.600 -0.116 0.000 0.911 255 E CA -0.931 55.401 56.400 -0.114 0.000 0.789 255 E CB 1.357 31.019 29.700 -0.064 0.000 1.246 255 E HN 0.670 nan 8.360 nan 0.000 0.427 256 D N -0.225 120.126 120.400 -0.080 0.000 2.433 256 D HA -0.019 4.634 4.640 0.020 0.000 0.255 256 D C 0.960 177.229 176.300 -0.052 0.000 1.226 256 D CA -0.395 53.559 54.000 -0.076 0.000 1.015 256 D CB 0.494 41.266 40.800 -0.047 0.000 1.091 256 D HN 0.360 nan 8.370 nan 0.000 0.527 257 S N -0.858 114.815 115.700 -0.045 0.000 2.440 257 S HA -0.166 4.316 4.470 0.020 0.000 0.238 257 S C 1.550 176.134 174.600 -0.026 0.000 1.010 257 S CA 1.016 59.195 58.200 -0.035 0.000 0.972 257 S CB -0.609 62.571 63.200 -0.033 0.000 0.774 257 S HN 0.389 nan 8.310 nan 0.000 0.501 258 S N 0.303 115.989 115.700 -0.023 0.000 2.548 258 S HA 0.471 4.953 4.470 0.020 0.000 0.215 258 S C 1.426 176.016 174.600 -0.017 0.000 0.976 258 S CA 0.329 58.519 58.200 -0.017 0.000 0.908 258 S CB 0.186 63.379 63.200 -0.012 0.000 0.781 258 S HN 1.068 nan 8.310 nan 0.000 0.519 259 G N 2.059 110.846 108.800 -0.021 0.000 2.159 259 G HA2 -0.204 3.769 3.960 0.020 0.000 0.227 259 G HA3 -0.204 3.769 3.960 0.020 0.000 0.227 259 G C -0.221 174.669 174.900 -0.018 0.000 0.986 259 G CA -0.563 44.525 45.100 -0.021 0.000 0.651 259 G HN 0.421 nan 8.290 nan 0.000 0.523 260 N N 0.243 118.935 118.700 -0.014 0.000 2.508 260 N HA 0.346 5.098 4.740 0.020 0.000 0.264 260 N C 0.344 175.855 175.510 0.003 0.000 1.216 260 N CA -0.293 52.756 53.050 -0.002 0.000 0.943 260 N CB 1.419 39.911 38.487 0.009 0.000 1.113 260 N HN 0.357 nan 8.380 nan 0.000 0.447 261 L N 2.462 123.696 121.223 0.019 0.000 2.462 261 L HA 0.070 4.422 4.340 0.020 0.000 0.272 261 L C 0.707 177.646 176.870 0.116 0.000 1.166 261 L CA 0.544 55.414 54.840 0.049 0.000 0.880 261 L CB 0.119 42.205 42.059 0.045 0.000 1.142 261 L HN 0.553 nan 8.230 nan 0.000 0.473 262 L N 4.312 125.584 121.223 0.081 0.000 2.547 262 L HA 0.500 4.852 4.340 0.020 0.000 0.218 262 L C 0.902 177.845 176.870 0.123 0.000 1.048 262 L CA 0.366 55.276 54.840 0.117 0.000 0.859 262 L CB 0.174 42.221 42.059 -0.020 0.000 1.128 262 L HN 0.789 nan 8.230 nan 0.000 0.483 263 G N -0.063 108.762 108.800 0.041 0.000 2.646 263 G HA2 0.581 4.554 3.960 0.020 0.000 0.291 263 G HA3 0.581 4.554 3.960 0.020 0.000 0.291 263 G C -1.873 173.149 174.900 0.204 0.000 1.445 263 G CA -0.447 44.720 45.100 0.110 0.000 0.814 263 G HN -0.083 nan 8.290 nan 0.000 0.495 264 R N 0.466 121.238 120.500 0.452 0.000 2.604 264 R HA 0.575 4.927 4.340 0.020 0.000 0.270 264 R C -2.366 174.192 176.300 0.430 0.000 1.052 264 R CA -0.604 55.752 56.100 0.426 0.000 0.902 264 R CB 2.538 33.012 30.300 0.290 0.000 1.233 264 R HN 0.583 nan 8.270 nan 0.000 0.455 265 D N 0.428 121.066 120.400 0.396 0.000 2.596 265 D HA 0.556 5.208 4.640 0.020 0.000 0.262 265 D C -1.641 174.813 176.300 0.256 0.000 1.210 265 D CA 0.045 54.212 54.000 0.278 0.000 0.873 265 D CB 2.490 43.401 40.800 0.186 0.000 1.408 265 D HN 0.627 nan 8.370 nan 0.000 0.441 266 S N -0.483 115.369 115.700 0.254 0.000 2.611 266 S HA 0.846 5.328 4.470 0.020 0.000 0.268 266 S C -1.385 173.404 174.600 0.315 0.000 1.156 266 S CA -0.961 57.341 58.200 0.171 0.000 0.817 266 S CB 1.372 64.592 63.200 0.034 0.000 1.122 266 S HN 0.544 nan 8.310 nan 0.000 0.466 267 F N -1.341 118.677 119.950 0.114 0.000 2.665 267 F HA 0.767 5.308 4.527 0.024 0.000 0.308 267 F C -0.637 175.166 175.800 0.004 0.000 1.112 267 F CA -0.990 57.060 58.000 0.084 0.000 0.972 267 F CB 1.050 40.117 39.000 0.111 0.000 1.295 267 F HN 0.830 nan 8.300 nan 0.000 0.440 268 E N 1.260 121.508 120.200 0.080 0.000 2.374 268 E HA 0.650 5.012 4.350 0.020 0.000 0.260 268 E C -1.469 175.081 176.600 -0.083 0.000 1.101 268 E CA -0.644 55.715 56.400 -0.069 0.000 0.907 268 E CB 1.563 31.218 29.700 -0.075 0.000 1.014 268 E HN 0.603 nan 8.360 nan 0.000 0.427 269 V N 3.010 122.795 119.914 -0.215 0.000 2.888 269 V HA 0.455 4.587 4.120 0.020 0.000 0.309 269 V C -0.712 175.165 176.094 -0.362 0.000 1.114 269 V CA -0.822 61.290 62.300 -0.313 0.000 0.940 269 V CB 1.975 33.525 31.823 -0.455 0.000 1.021 269 V HN 0.683 nan 8.190 nan 0.000 0.426 270 R N 2.613 122.853 120.500 -0.434 0.000 2.483 270 R HA 0.707 5.059 4.340 0.020 0.000 0.303 270 R C -1.933 174.249 176.300 -0.197 0.000 0.987 270 R CA -0.386 55.530 56.100 -0.307 0.000 0.881 270 R CB 1.979 32.057 30.300 -0.370 0.000 1.177 270 R HN 0.553 nan 8.270 nan 0.000 0.451 271 V N 5.489 125.329 119.914 -0.123 0.000 2.348 271 V HA 0.368 4.501 4.120 0.020 0.000 0.270 271 V C 0.302 176.412 176.094 0.026 0.000 1.037 271 V CA -0.464 61.812 62.300 -0.041 0.000 0.872 271 V CB 0.294 32.107 31.823 -0.017 0.000 1.002 271 V HN 0.949 nan 8.190 nan 0.000 0.464 272 C N 2.571 121.911 119.300 0.066 0.000 3.318 272 C HA 0.909 5.381 4.460 0.020 0.000 0.329 272 C C 1.509 176.550 174.990 0.086 0.000 1.449 272 C CA -0.141 58.927 59.018 0.083 0.000 1.397 272 C CB 1.378 29.184 27.740 0.110 0.000 1.810 272 C HN 0.798 nan 8.230 nan 0.000 0.449 273 A N -0.736 122.129 122.820 0.076 0.000 1.929 273 A HA 0.159 4.491 4.320 0.020 0.000 0.216 273 A C 0.977 178.599 177.584 0.063 0.000 1.176 273 A CA 1.571 53.648 52.037 0.067 0.000 0.628 273 A CB -0.699 18.335 19.000 0.057 0.000 0.816 273 A HN 1.091 nan 8.150 nan 0.000 0.444 274 C N -0.673 118.664 119.300 0.062 0.000 3.003 274 C HA 0.408 4.881 4.460 0.020 0.000 0.241 274 C C -1.732 173.286 174.990 0.046 0.000 1.224 274 C CA -0.963 58.082 59.018 0.045 0.000 1.560 274 C CB 0.287 28.041 27.740 0.024 0.000 1.768 274 C HN 0.335 nan 8.230 nan 0.000 0.440 275 P HA -0.153 nan 4.420 nan 0.000 0.216 275 P C 1.806 179.070 177.300 -0.061 0.000 1.154 275 P CA 2.133 65.298 63.100 0.108 0.000 0.865 275 P CB 0.194 31.988 31.700 0.156 0.000 0.789 276 G N -0.323 108.448 108.800 -0.049 0.000 2.421 276 G HA2 -0.290 3.682 3.960 0.020 0.000 0.216 276 G HA3 -0.290 3.682 3.960 0.020 0.000 0.216 276 G C 1.737 176.547 174.900 -0.150 0.000 1.171 276 G CA 0.895 45.934 45.100 -0.101 0.000 0.775 276 G HN 0.225 nan 8.290 nan 0.000 0.543 277 R N 0.260 120.700 120.500 -0.099 0.000 2.066 277 R HA -0.075 4.277 4.340 0.020 0.000 0.232 277 R C 2.070 178.285 176.300 -0.141 0.000 1.131 277 R CA 1.774 57.817 56.100 -0.095 0.000 0.955 277 R CB -0.291 29.982 30.300 -0.045 0.000 0.851 277 R HN 0.195 nan 8.270 nan 0.000 0.432 278 D N -0.090 120.224 120.400 -0.142 0.000 2.144 278 D HA -0.167 4.485 4.640 0.020 0.000 0.199 278 D C 1.876 177.887 176.300 -0.483 0.000 0.984 278 D CA 0.981 54.893 54.000 -0.147 0.000 0.834 278 D CB -0.225 40.617 40.800 0.069 0.000 0.955 278 D HN 0.268 nan 8.370 nan 0.000 0.465 279 R N 0.796 120.728 120.500 -0.946 0.000 2.073 279 R HA -0.081 4.271 4.340 0.020 0.000 0.234 279 R C 2.144 178.110 176.300 -0.557 0.000 1.134 279 R CA 1.048 56.339 56.100 -1.349 0.000 0.952 279 R CB 0.119 29.770 30.300 -1.081 0.000 0.850 279 R HN 0.086 nan 8.270 nan 0.000 0.433 280 R N -0.047 120.245 120.500 -0.347 0.000 2.083 280 R HA -0.123 4.229 4.340 0.020 0.000 0.237 280 R C 2.521 178.734 176.300 -0.145 0.000 1.137 280 R CA 2.081 58.063 56.100 -0.197 0.000 0.951 280 R CB -0.884 29.333 30.300 -0.139 0.000 0.851 280 R HN 0.504 nan 8.270 nan 0.000 0.434 281 T N -0.463 114.011 114.554 -0.132 0.000 2.652 281 T HA -0.158 4.204 4.350 0.020 0.000 0.267 281 T C 1.753 176.420 174.700 -0.054 0.000 1.039 281 T CA 1.291 63.347 62.100 -0.073 0.000 1.153 281 T CB -0.319 68.521 68.868 -0.047 0.000 0.863 281 T HN 0.336 nan 8.240 nan 0.000 0.428 282 E N 1.451 121.620 120.200 -0.052 0.000 2.204 282 E HA -0.032 4.330 4.350 0.020 0.000 0.195 282 E C 1.186 177.782 176.600 -0.008 0.000 0.990 282 E CA 0.664 57.074 56.400 0.016 0.000 0.821 282 E CB -0.044 29.745 29.700 0.148 0.000 0.750 282 E HN 0.724 nan 8.360 nan 0.000 0.477 283 E N 0.000 120.162 120.200 -0.063 0.000 2.725 283 E HA 0.000 4.362 4.350 0.020 0.000 0.291 283 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 283 E CB 0.000 29.642 29.700 -0.097 0.000 0.812 283 E HN 0.000 nan 8.360 nan 0.000 0.440