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 2zvy_1_B DATA FIRST_RESID 102 DATA SEQUENCE PNIDELKKRM EQSRLNKLRG DLDQLIESDP KLRALRPHLK IDLVQEGLRI DATA SEQUENCE QIIDSQNRPM FKTGSAEVEP YMRDILRAIA PVLNGIPNRI SLAGHTDDFP DATA SEQUENCE YANGEKGYSN WELSADRANA SRRELVAGGL DNGKVLRVVG MAATMRLSDR DATA SEQUENCE GPDDAINRRI SLLVLNKQAE QAILHHHHHH 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 102 P HA 0.000 nan 4.420 nan 0.000 0.216 102 P C 0.000 177.301 177.300 0.001 0.000 1.155 102 P CA 0.000 63.100 63.100 0.001 0.000 0.800 102 P CB 0.000 31.700 31.700 0.001 0.000 0.726 103 N N 0.774 119.475 118.700 0.001 0.000 2.184 103 N HA -0.164 4.578 4.740 0.003 0.000 0.190 103 N C 1.706 177.218 175.510 0.002 0.000 1.011 103 N CA 1.719 54.770 53.050 0.002 0.000 0.867 103 N CB -0.384 38.104 38.487 0.002 0.000 0.993 103 N HN 0.310 nan 8.380 nan 0.000 0.433 104 I N 0.874 121.445 120.570 0.002 0.000 2.113 104 I HA -0.228 3.944 4.170 0.003 0.000 0.238 104 I C 1.428 177.546 176.117 0.002 0.000 1.070 104 I CA 1.772 63.074 61.300 0.002 0.000 1.332 104 I CB -0.686 37.315 38.000 0.002 0.000 1.044 104 I HN 0.139 nan 8.210 nan 0.000 0.402 105 D N 0.463 120.864 120.400 0.002 0.000 2.117 105 D HA -0.169 4.473 4.640 0.003 0.000 0.197 105 D C 2.047 178.348 176.300 0.002 0.000 0.987 105 D CA 1.215 55.216 54.000 0.002 0.000 0.829 105 D CB -0.264 40.537 40.800 0.001 0.000 0.961 105 D HN 0.455 nan 8.370 nan 0.000 0.460 106 E N 0.401 120.602 120.200 0.002 0.000 2.204 106 E HA -0.101 4.250 4.350 0.003 0.000 0.194 106 E C 2.171 178.773 176.600 0.003 0.000 0.989 106 E CA 0.065 56.466 56.400 0.003 0.000 0.824 106 E CB -0.152 29.549 29.700 0.002 0.000 0.756 106 E HN 0.214 nan 8.360 nan 0.000 0.477 107 L N 1.379 122.604 121.223 0.003 0.000 2.109 107 L HA -0.094 4.248 4.340 0.003 0.000 0.207 107 L C 1.865 178.737 176.870 0.004 0.000 1.086 107 L CA 1.690 56.532 54.840 0.003 0.000 0.760 107 L CB -0.141 41.920 42.059 0.003 0.000 0.910 107 L HN -0.106 nan 8.230 nan 0.000 0.437 108 K N -0.731 119.672 120.400 0.004 0.000 2.148 108 K HA -0.132 4.190 4.320 0.003 0.000 0.204 108 K C 2.045 178.648 176.600 0.005 0.000 1.050 108 K CA 1.133 57.423 56.287 0.005 0.000 0.942 108 K CB -0.028 32.474 32.500 0.005 0.000 0.724 108 K HN 0.276 nan 8.250 nan 0.000 0.446 109 K N 0.306 120.709 120.400 0.005 0.000 2.097 109 K HA -0.053 4.269 4.320 0.003 0.000 0.205 109 K C 2.044 178.648 176.600 0.006 0.000 1.050 109 K CA 0.919 57.209 56.287 0.006 0.000 0.938 109 K CB 0.131 32.634 32.500 0.005 0.000 0.718 109 K HN -0.014 nan 8.250 nan 0.000 0.442 110 R N 0.591 121.094 120.500 0.005 0.000 2.092 110 R HA -0.001 4.341 4.340 0.003 0.000 0.231 110 R C 2.117 178.420 176.300 0.005 0.000 1.119 110 R CA 1.291 57.394 56.100 0.005 0.000 0.970 110 R CB -0.685 29.617 30.300 0.004 0.000 0.864 110 R HN 0.304 nan 8.270 nan 0.000 0.440 111 M N 0.476 120.079 119.600 0.005 0.000 2.086 111 M HA -0.136 4.346 4.480 0.003 0.000 0.261 111 M C 2.238 178.542 176.300 0.006 0.000 1.067 111 M CA 1.683 56.986 55.300 0.006 0.000 1.116 111 M CB -0.322 32.281 32.600 0.005 0.000 1.348 111 M HN 0.162 nan 8.290 nan 0.000 0.407 112 E N 0.158 120.362 120.200 0.007 0.000 2.106 112 E HA -0.268 4.084 4.350 0.003 0.000 0.192 112 E C 2.003 178.608 176.600 0.009 0.000 0.984 112 E CA 1.225 57.630 56.400 0.008 0.000 0.806 112 E CB 0.096 29.801 29.700 0.009 0.000 0.750 112 E HN 0.353 nan 8.360 nan 0.000 0.458 113 Q N 0.582 120.387 119.800 0.008 0.000 2.050 113 Q HA -0.174 4.168 4.340 0.003 0.000 0.202 113 Q C 2.119 178.123 176.000 0.007 0.000 0.980 113 Q CA 2.569 58.376 55.803 0.008 0.000 0.840 113 Q CB -0.339 28.403 28.738 0.007 0.000 0.898 113 Q HN 0.291 nan 8.270 nan 0.000 0.424 114 S N -0.271 115.433 115.700 0.006 0.000 2.402 114 S HA -0.150 4.322 4.470 0.003 0.000 0.229 114 S C 1.990 176.594 174.600 0.007 0.000 1.021 114 S CA 0.895 59.098 58.200 0.006 0.000 0.974 114 S CB -0.385 62.818 63.200 0.005 0.000 0.800 114 S HN 0.371 nan 8.310 nan 0.000 0.484 115 R N 1.160 121.665 120.500 0.007 0.000 2.075 115 R HA 0.125 4.467 4.340 0.003 0.000 0.232 115 R C 2.232 178.537 176.300 0.009 0.000 1.126 115 R CA 1.329 57.434 56.100 0.008 0.000 0.963 115 R CB -0.578 29.727 30.300 0.008 0.000 0.858 115 R HN 0.508 nan 8.270 nan 0.000 0.435 116 L N 0.725 121.954 121.223 0.009 0.000 2.217 116 L HA -0.115 4.227 4.340 0.003 0.000 0.211 116 L C 2.137 179.013 176.870 0.010 0.000 1.107 116 L CA 1.024 55.870 54.840 0.011 0.000 0.783 116 L CB -0.455 41.611 42.059 0.012 0.000 0.919 116 L HN 0.243 nan 8.230 nan 0.000 0.442 117 N N 0.792 119.497 118.700 0.008 0.000 2.244 117 N HA -0.224 4.518 4.740 0.003 0.000 0.183 117 N C 1.800 177.314 175.510 0.007 0.000 1.016 117 N CA 1.197 54.251 53.050 0.008 0.000 0.866 117 N CB 0.065 38.556 38.487 0.006 0.000 0.980 117 N HN 0.167 nan 8.380 nan 0.000 0.430 118 K N -0.286 120.118 120.400 0.007 0.000 2.103 118 K HA -0.071 4.251 4.320 0.003 0.000 0.204 118 K C 1.861 178.465 176.600 0.008 0.000 1.052 118 K CA 0.788 57.079 56.287 0.007 0.000 0.945 118 K CB -0.245 32.259 32.500 0.006 0.000 0.722 118 K HN 0.186 nan 8.250 nan 0.000 0.443 119 L N 1.757 122.985 121.223 0.009 0.000 2.046 119 L HA -0.124 4.218 4.340 0.003 0.000 0.208 119 L C 2.389 179.265 176.870 0.010 0.000 1.077 119 L CA 1.733 56.579 54.840 0.010 0.000 0.747 119 L CB -0.610 41.456 42.059 0.011 0.000 0.896 119 L HN 0.191 nan 8.230 nan 0.000 0.432 120 R N -0.746 119.760 120.500 0.010 0.000 2.081 120 R HA -0.130 4.212 4.340 0.003 0.000 0.235 120 R C 2.169 178.475 176.300 0.009 0.000 1.131 120 R CA 1.489 57.595 56.100 0.010 0.000 0.960 120 R CB -0.782 29.524 30.300 0.010 0.000 0.856 120 R HN 0.542 nan 8.270 nan 0.000 0.436 121 G N 0.350 109.154 108.800 0.007 0.000 2.402 121 G HA2 -0.232 3.730 3.960 0.003 0.000 0.216 121 G HA3 -0.232 3.730 3.960 0.003 0.000 0.216 121 G C 0.882 175.786 174.900 0.007 0.000 1.162 121 G CA 0.900 46.004 45.100 0.006 0.000 0.777 121 G HN 0.331 nan 8.290 nan 0.000 0.539 122 D N 0.545 120.949 120.400 0.007 0.000 2.144 122 D HA -0.050 4.592 4.640 0.003 0.000 0.200 122 D C 2.652 178.957 176.300 0.008 0.000 0.978 122 D CA 0.425 54.429 54.000 0.007 0.000 0.833 122 D CB -0.204 40.600 40.800 0.008 0.000 0.961 122 D HN 0.290 nan 8.370 nan 0.000 0.470 123 L N 0.891 122.120 121.223 0.010 0.000 2.017 123 L HA -0.164 4.178 4.340 0.003 0.000 0.208 123 L C 2.059 178.935 176.870 0.011 0.000 1.073 123 L CA 1.061 55.908 54.840 0.012 0.000 0.745 123 L CB -0.286 41.782 42.059 0.014 0.000 0.894 123 L HN -0.086 nan 8.230 nan 0.000 0.432 124 D N -0.451 119.955 120.400 0.009 0.000 2.117 124 D HA -0.234 4.408 4.640 0.003 0.000 0.197 124 D C 2.144 178.448 176.300 0.006 0.000 0.987 124 D CA 1.164 55.168 54.000 0.008 0.000 0.829 124 D CB -0.074 40.730 40.800 0.006 0.000 0.961 124 D HN 0.351 nan 8.370 nan 0.000 0.460 125 Q N -0.170 119.633 119.800 0.006 0.000 2.084 125 Q HA -0.144 4.198 4.340 0.003 0.000 0.202 125 Q C 2.200 178.204 176.000 0.005 0.000 0.978 125 Q CA 0.773 56.579 55.803 0.005 0.000 0.844 125 Q CB -0.062 28.679 28.738 0.005 0.000 0.898 125 Q HN 0.148 nan 8.270 nan 0.000 0.426 126 L N 0.327 121.554 121.223 0.007 0.000 2.027 126 L HA -0.130 4.212 4.340 0.003 0.000 0.206 126 L C 1.948 178.823 176.870 0.009 0.000 1.074 126 L CA 1.627 56.472 54.840 0.008 0.000 0.745 126 L CB -0.384 41.680 42.059 0.009 0.000 0.898 126 L HN 0.292 nan 8.230 nan 0.000 0.433 127 I N -0.328 120.248 120.570 0.010 0.000 2.226 127 I HA -0.259 3.913 4.170 0.003 0.000 0.245 127 I C 2.467 178.589 176.117 0.008 0.000 1.100 127 I CA 1.487 62.794 61.300 0.012 0.000 1.374 127 I CB -0.371 37.638 38.000 0.014 0.000 1.057 127 I HN 0.380 nan 8.210 nan 0.000 0.413 128 E N 1.235 121.439 120.200 0.006 0.000 2.106 128 E HA -0.191 4.161 4.350 0.003 0.000 0.192 128 E C 2.185 178.787 176.600 0.002 0.000 0.984 128 E CA 1.808 58.210 56.400 0.003 0.000 0.806 128 E CB -0.194 29.507 29.700 0.001 0.000 0.750 128 E HN 0.480 nan 8.360 nan 0.000 0.458 129 S N -0.696 115.006 115.700 0.003 0.000 2.406 129 S HA -0.102 4.370 4.470 0.003 0.000 0.228 129 S C 0.875 175.477 174.600 0.003 0.000 1.020 129 S CA 0.700 58.902 58.200 0.003 0.000 0.965 129 S CB -0.200 63.002 63.200 0.003 0.000 0.798 129 S HN 0.251 nan 8.310 nan 0.000 0.488 130 D N 2.271 122.674 120.400 0.005 0.000 2.317 130 D HA 0.329 4.971 4.640 0.003 0.000 0.234 130 D C -1.993 174.311 176.300 0.006 0.000 1.112 130 D CA -2.260 51.743 54.000 0.006 0.000 0.840 130 D CB 1.873 42.677 40.800 0.008 0.000 1.078 130 D HN -0.022 nan 8.370 nan 0.000 0.486 131 P HA -0.179 nan 4.420 nan 0.000 0.216 131 P C 1.249 178.552 177.300 0.004 0.000 1.154 131 P CA 1.459 64.561 63.100 0.002 0.000 0.865 131 P CB 0.363 32.064 31.700 0.001 0.000 0.789 132 K N -0.269 120.136 120.400 0.008 0.000 2.025 132 K HA -0.093 4.229 4.320 0.003 0.000 0.207 132 K C 2.021 178.631 176.600 0.018 0.000 1.049 132 K CA 1.212 57.507 56.287 0.013 0.000 0.933 132 K CB -0.630 31.880 32.500 0.016 0.000 0.714 132 K HN 0.036 nan 8.250 nan 0.000 0.438 133 L N 0.430 121.664 121.223 0.019 0.000 2.093 133 L HA -0.103 4.239 4.340 0.003 0.000 0.208 133 L C 2.788 179.671 176.870 0.021 0.000 1.085 133 L CA 0.998 55.853 54.840 0.024 0.000 0.755 133 L CB -0.448 41.623 42.059 0.021 0.000 0.904 133 L HN 0.260 nan 8.230 nan 0.000 0.435 134 R N 0.645 121.153 120.500 0.012 0.000 2.091 134 R HA -0.191 4.151 4.340 0.003 0.000 0.238 134 R C 2.279 178.580 176.300 0.002 0.000 1.136 134 R CA 1.566 57.670 56.100 0.005 0.000 0.959 134 R CB -0.208 30.092 30.300 0.001 0.000 0.856 134 R HN 0.346 nan 8.270 nan 0.000 0.437 135 A N 0.451 123.272 122.820 0.001 0.000 2.067 135 A HA -0.051 4.271 4.320 0.003 0.000 0.219 135 A C 1.922 179.509 177.584 0.005 0.000 1.158 135 A CA 0.905 52.938 52.037 -0.007 0.000 0.661 135 A CB -0.158 18.834 19.000 -0.012 0.000 0.801 135 A HN 0.343 nan 8.150 nan 0.000 0.452 136 L N -1.543 119.703 121.223 0.037 0.000 2.592 136 L HA 0.136 4.478 4.340 0.003 0.000 0.227 136 L C 2.267 179.203 176.870 0.110 0.000 1.127 136 L CA 0.130 55.041 54.840 0.118 0.000 0.884 136 L CB -0.248 41.874 42.059 0.105 0.000 1.065 136 L HN 0.406 nan 8.230 nan 0.000 0.457 137 R N 1.392 121.913 120.500 0.036 0.000 2.133 137 R HA -0.185 4.157 4.340 0.003 0.000 0.247 137 R C -0.563 175.726 176.300 -0.019 0.000 1.151 137 R CA 1.721 57.830 56.100 0.015 0.000 0.971 137 R CB -0.897 29.402 30.300 -0.002 0.000 0.866 137 R HN 0.211 nan 8.270 nan 0.000 0.447 138 P HA -0.154 nan 4.420 nan 0.000 0.219 138 P C 0.326 177.503 177.300 -0.206 0.000 1.146 138 P CA 1.228 64.219 63.100 -0.182 0.000 0.808 138 P CB -0.048 31.480 31.700 -0.286 0.000 0.779 139 H N -1.712 117.349 119.070 -0.014 0.000 2.548 139 H HA 0.162 4.720 4.556 0.004 0.000 0.268 139 H C 0.717 176.052 175.328 0.013 0.000 0.975 139 H CA 0.490 56.539 56.048 0.002 0.000 1.195 139 H CB -0.037 29.730 29.762 0.008 0.000 1.397 139 H HN 0.193 nan 8.280 nan 0.000 0.572 140 L N 2.158 123.442 121.223 0.102 0.000 2.272 140 L HA 0.312 4.654 4.340 0.003 0.000 0.289 140 L C -0.156 176.736 176.870 0.037 0.000 1.032 140 L CA -0.683 54.199 54.840 0.070 0.000 0.810 140 L CB 1.187 43.283 42.059 0.061 0.000 1.205 140 L HN -0.266 nan 8.230 nan 0.000 0.422 141 K N 5.757 126.178 120.400 0.036 0.000 2.394 141 K HA 0.629 4.951 4.320 0.003 0.000 0.260 141 K C -0.787 175.827 176.600 0.023 0.000 0.967 141 K CA -0.273 56.026 56.287 0.021 0.000 0.855 141 K CB 2.402 34.911 32.500 0.016 0.000 1.101 141 K HN 0.505 nan 8.250 nan 0.000 0.433 142 I N 3.079 123.660 120.570 0.018 0.000 2.447 142 I HA 0.280 4.452 4.170 0.003 0.000 0.287 142 I C -0.911 175.214 176.117 0.013 0.000 1.023 142 I CA -0.765 60.545 61.300 0.018 0.000 1.083 142 I CB 1.833 39.844 38.000 0.018 0.000 1.245 142 I HN 0.565 nan 8.210 nan 0.000 0.434 143 D N 5.583 125.991 120.400 0.014 0.000 2.655 143 D HA 0.451 5.093 4.640 0.003 0.000 0.229 143 D C -0.891 175.415 176.300 0.012 0.000 1.229 143 D CA -0.689 53.317 54.000 0.010 0.000 0.807 143 D CB 1.317 42.122 40.800 0.007 0.000 1.514 143 D HN 0.238 nan 8.370 nan 0.000 0.444 144 L N 0.757 121.986 121.223 0.010 0.000 2.410 144 L HA 0.540 4.882 4.340 0.003 0.000 0.273 144 L C 0.238 177.114 176.870 0.010 0.000 1.152 144 L CA -0.542 54.304 54.840 0.010 0.000 0.855 144 L CB 0.693 42.757 42.059 0.008 0.000 1.129 144 L HN 0.495 nan 8.230 nan 0.000 0.463 145 V N 0.516 120.437 119.914 0.012 0.000 3.141 145 V HA 0.323 4.445 4.120 0.003 0.000 0.312 145 V C 0.634 176.735 176.094 0.012 0.000 1.157 145 V CA -0.754 61.553 62.300 0.011 0.000 1.041 145 V CB 1.682 33.514 31.823 0.014 0.000 1.071 145 V HN 0.844 nan 8.190 nan 0.000 0.441 146 Q N -0.132 119.674 119.800 0.011 0.000 2.234 146 Q HA -0.181 4.161 4.340 0.003 0.000 0.206 146 Q C 1.180 177.187 176.000 0.012 0.000 0.980 146 Q CA 2.272 58.081 55.803 0.010 0.000 0.869 146 Q CB -0.357 28.386 28.738 0.009 0.000 0.912 146 Q HN 0.867 nan 8.270 nan 0.000 0.436 147 E N 0.501 120.710 120.200 0.015 0.000 2.481 147 E HA 0.183 4.535 4.350 0.003 0.000 0.195 147 E C 0.702 177.314 176.600 0.020 0.000 1.047 147 E CA 0.714 57.125 56.400 0.018 0.000 0.867 147 E CB 0.770 30.483 29.700 0.022 0.000 0.858 147 E HN 0.560 nan 8.360 nan 0.000 0.513 148 G N -0.217 108.594 108.800 0.018 0.000 2.013 148 G HA2 -0.060 3.902 3.960 0.003 0.000 0.076 148 G HA3 -0.060 3.902 3.960 0.003 0.000 0.076 148 G C -1.642 173.268 174.900 0.017 0.000 1.053 148 G CA -0.445 44.666 45.100 0.017 0.000 1.230 148 G HN 0.082 nan 8.290 nan 0.000 0.431 149 L N 1.352 122.587 121.223 0.019 0.000 2.376 149 L HA 0.844 5.186 4.340 0.003 0.000 0.275 149 L C 0.070 176.954 176.870 0.024 0.000 0.987 149 L CA -0.655 54.197 54.840 0.019 0.000 0.828 149 L CB 1.780 43.850 42.059 0.018 0.000 1.249 149 L HN 0.705 nan 8.230 nan 0.000 0.409 150 R N 5.607 126.122 120.500 0.024 0.000 2.338 150 R HA 0.650 4.992 4.340 0.003 0.000 0.317 150 R C -1.363 174.956 176.300 0.030 0.000 0.968 150 R CA -0.512 55.606 56.100 0.029 0.000 0.849 150 R CB 0.818 31.135 30.300 0.028 0.000 1.128 150 R HN 0.740 nan 8.270 nan 0.000 0.448 151 I N 4.638 125.230 120.570 0.037 0.000 2.355 151 I HA 0.233 4.405 4.170 0.003 0.000 0.288 151 I C -0.293 175.855 176.117 0.051 0.000 0.999 151 I CA -0.548 60.776 61.300 0.040 0.000 1.163 151 I CB 1.874 39.897 38.000 0.039 0.000 1.316 151 I HN 0.458 nan 8.210 nan 0.000 0.454 152 Q N 6.821 126.651 119.800 0.050 0.000 2.316 152 Q HA 0.604 4.946 4.340 0.003 0.000 0.264 152 Q C -0.913 175.131 176.000 0.073 0.000 0.987 152 Q CA -0.670 55.170 55.803 0.062 0.000 0.852 152 Q CB 3.115 31.879 28.738 0.043 0.000 1.287 152 Q HN 0.583 nan 8.270 nan 0.000 0.448 153 I N 4.388 125.013 120.570 0.092 0.000 2.359 153 I HA 0.377 4.549 4.170 0.003 0.000 0.284 153 I C -0.429 175.763 176.117 0.125 0.000 1.018 153 I CA -0.373 60.991 61.300 0.105 0.000 1.173 153 I CB 0.653 38.707 38.000 0.089 0.000 1.326 153 I HN 0.403 nan 8.210 nan 0.000 0.462 154 I N 4.373 125.031 120.570 0.148 0.000 2.525 154 I HA 0.349 4.521 4.170 0.003 0.000 0.301 154 I C -0.188 176.079 176.117 0.251 0.000 0.992 154 I CA -0.831 60.561 61.300 0.154 0.000 1.162 154 I CB 1.481 39.540 38.000 0.099 0.000 1.332 154 I HN 0.387 nan 8.210 nan 0.000 0.458 155 D N 2.497 123.011 120.400 0.190 0.000 2.344 155 D HA 0.340 4.982 4.640 0.003 0.000 0.244 155 D C -0.193 176.237 176.300 0.216 0.000 1.134 155 D CA 0.267 54.389 54.000 0.203 0.000 0.930 155 D CB 1.065 41.945 40.800 0.133 0.000 1.175 155 D HN 0.594 nan 8.370 nan 0.000 0.437 156 S N 0.527 116.374 115.700 0.245 0.000 2.600 156 S HA 0.247 4.719 4.470 0.003 0.000 0.300 156 S C 0.744 175.399 174.600 0.092 0.000 1.087 156 S CA -0.770 57.508 58.200 0.130 0.000 0.965 156 S CB 2.035 65.303 63.200 0.114 0.000 1.089 156 S HN 0.203 nan 8.310 nan 0.000 0.496 157 Q N 1.300 121.127 119.800 0.044 0.000 2.135 157 Q HA -0.073 4.269 4.340 0.003 0.000 0.204 157 Q C 0.957 176.979 176.000 0.036 0.000 0.981 157 Q CA 1.718 57.541 55.803 0.033 0.000 0.856 157 Q CB -0.574 28.173 28.738 0.015 0.000 0.902 157 Q HN 0.727 nan 8.270 nan 0.000 0.425 158 N N -0.016 118.704 118.700 0.033 0.000 2.353 158 N HA -0.006 4.736 4.740 0.003 0.000 0.185 158 N C 0.074 175.604 175.510 0.033 0.000 1.098 158 N CA 0.223 53.288 53.050 0.025 0.000 0.872 158 N CB 0.517 39.007 38.487 0.006 0.000 0.970 158 N HN 0.054 nan 8.380 nan 0.000 0.467 159 R N 1.057 121.595 120.500 0.062 0.000 2.721 159 R HA 0.242 4.584 4.340 0.003 0.000 0.272 159 R C -2.889 173.465 176.300 0.090 0.000 1.721 159 R CA -1.269 54.851 56.100 0.033 0.000 1.325 159 R CB 1.697 31.936 30.300 -0.101 0.000 1.271 159 R HN -0.066 nan 8.270 nan 0.000 0.556 160 P HA 0.100 nan 4.420 nan 0.000 0.281 160 P C 0.344 177.736 177.300 0.154 0.000 1.249 160 P CA -0.467 62.714 63.100 0.135 0.000 0.810 160 P CB 1.123 32.891 31.700 0.113 0.000 1.008 161 M N 0.598 120.235 119.600 0.063 0.000 2.419 161 M HA 0.145 4.627 4.480 0.003 0.000 0.264 161 M C 0.253 176.232 176.300 -0.535 0.000 1.082 161 M CA 1.056 56.238 55.300 -0.196 0.000 1.119 161 M CB -0.940 31.544 32.600 -0.194 0.000 1.398 161 M HN 0.287 nan 8.290 nan 0.000 0.453 162 F N -0.271 119.649 119.950 -0.050 0.000 2.578 162 F HA 0.400 4.928 4.527 0.001 0.000 0.311 162 F C 0.452 176.226 175.800 -0.043 0.000 1.094 162 F CA -1.270 56.694 58.000 -0.061 0.000 0.923 162 F CB 1.335 40.312 39.000 -0.039 0.000 1.230 162 F HN -0.300 nan 8.300 nan 0.000 0.450 163 K N 0.703 121.178 120.400 0.125 0.000 2.276 163 K HA 0.235 4.557 4.320 0.003 0.000 0.259 163 K C -0.121 176.507 176.600 0.046 0.000 1.001 163 K CA -0.260 56.066 56.287 0.064 0.000 0.927 163 K CB 0.541 33.061 32.500 0.033 0.000 0.969 163 K HN 0.594 nan 8.250 nan 0.000 0.490 164 T N 1.324 115.878 114.554 -0.000 0.000 2.891 164 T HA 0.020 4.372 4.350 0.003 0.000 0.296 164 T C 1.214 175.842 174.700 -0.121 0.000 1.025 164 T CA 1.301 63.357 62.100 -0.074 0.000 1.149 164 T CB 0.103 68.927 68.868 -0.073 0.000 1.007 164 T HN 0.862 nan 8.240 nan 0.000 0.528 165 G N 2.642 111.277 108.800 -0.275 0.000 2.189 165 G HA2 -0.272 3.690 3.960 0.003 0.000 0.267 165 G HA3 -0.272 3.690 3.960 0.003 0.000 0.267 165 G C 0.334 175.232 174.900 -0.003 0.000 0.975 165 G CA 0.424 45.342 45.100 -0.304 0.000 0.644 165 G HN 0.991 nan 8.290 nan 0.000 0.537 166 S N -0.745 114.955 115.700 -0.000 0.000 2.537 166 S HA 0.771 5.243 4.470 0.003 0.000 0.301 166 S C 0.842 175.475 174.600 0.056 0.000 1.092 166 S CA 0.573 58.801 58.200 0.047 0.000 1.048 166 S CB 1.716 64.954 63.200 0.062 0.000 1.053 166 S HN 1.532 nan 8.310 nan 0.000 0.501 167 A N 2.875 125.732 122.820 0.062 0.000 2.465 167 A HA 0.363 4.685 4.320 0.003 0.000 0.255 167 A C 0.120 177.868 177.584 0.274 0.000 1.274 167 A CA -0.224 51.816 52.037 0.005 0.000 0.920 167 A CB 0.033 19.038 19.000 0.008 0.000 1.033 167 A HN 0.718 nan 8.150 nan 0.000 0.516 168 E N 1.209 121.579 120.200 0.285 0.000 2.194 168 E HA 0.293 4.645 4.350 0.003 0.000 0.284 168 E C 0.143 176.854 176.600 0.186 0.000 1.035 168 E CA -0.198 56.321 56.400 0.198 0.000 0.836 168 E CB 1.604 31.349 29.700 0.076 0.000 1.070 168 E HN 0.324 nan 8.360 nan 0.000 0.401 169 V N 1.008 120.920 119.914 -0.004 0.000 2.740 169 V HA 0.126 4.248 4.120 0.003 0.000 0.303 169 V C 0.649 176.501 176.094 -0.402 0.000 1.054 169 V CA -0.482 61.553 62.300 -0.441 0.000 1.106 169 V CB 0.749 32.349 31.823 -0.372 0.000 0.957 169 V HN 0.404 nan 8.190 nan 0.000 0.486 170 E N 4.413 124.245 120.200 -0.613 0.000 2.349 170 E HA 0.271 4.623 4.350 0.003 0.000 0.262 170 E C -1.686 174.510 176.600 -0.673 0.000 1.088 170 E CA -2.092 53.909 56.400 -0.664 0.000 0.899 170 E CB 1.256 30.322 29.700 -1.057 0.000 1.044 170 E HN 0.517 nan 8.360 nan 0.000 0.420 171 P HA -0.203 nan 4.420 nan 0.000 0.216 171 P C 1.087 178.234 177.300 -0.255 0.000 1.154 171 P CA 1.800 64.727 63.100 -0.287 0.000 0.865 171 P CB -0.140 31.481 31.700 -0.131 0.000 0.789 172 Y N -2.835 117.396 120.300 -0.115 0.000 2.373 172 Y HA 0.032 4.585 4.550 0.004 0.000 0.293 172 Y C 2.270 178.083 175.900 -0.145 0.000 1.129 172 Y CA 0.405 58.436 58.100 -0.114 0.000 1.226 172 Y CB -1.432 36.958 38.460 -0.117 0.000 1.000 172 Y HN -0.123 nan 8.280 nan 0.000 0.549 173 M N 1.616 121.002 119.600 -0.356 0.000 2.156 173 M HA -0.034 4.448 4.480 0.003 0.000 0.264 173 M C 2.415 178.593 176.300 -0.204 0.000 1.067 173 M CA 1.484 56.612 55.300 -0.286 0.000 1.131 173 M CB -0.487 31.784 32.600 -0.547 0.000 1.368 173 M HN 0.276 nan 8.290 nan 0.000 0.416 174 R N -0.125 120.241 120.500 -0.224 0.000 2.073 174 R HA -0.180 4.162 4.340 0.003 0.000 0.234 174 R C 1.517 177.772 176.300 -0.075 0.000 1.134 174 R CA 2.170 58.189 56.100 -0.135 0.000 0.952 174 R CB -0.549 29.674 30.300 -0.129 0.000 0.850 174 R HN 0.372 nan 8.270 nan 0.000 0.433 175 D N 0.562 120.927 120.400 -0.059 0.000 2.123 175 D HA -0.169 4.473 4.640 0.003 0.000 0.196 175 D C 1.998 178.294 176.300 -0.006 0.000 0.992 175 D CA 1.422 55.412 54.000 -0.018 0.000 0.833 175 D CB -0.198 40.608 40.800 0.010 0.000 0.954 175 D HN 0.350 nan 8.370 nan 0.000 0.455 176 I N 0.573 121.142 120.570 -0.003 0.000 2.142 176 I HA -0.250 3.922 4.170 0.003 0.000 0.240 176 I C 2.482 178.600 176.117 0.002 0.000 1.078 176 I CA 0.774 62.080 61.300 0.009 0.000 1.343 176 I CB -0.194 37.816 38.000 0.016 0.000 1.046 176 I HN -0.032 nan 8.210 nan 0.000 0.405 177 L N 0.122 121.338 121.223 -0.013 0.000 2.017 177 L HA -0.201 4.141 4.340 0.003 0.000 0.208 177 L C 2.718 179.587 176.870 -0.002 0.000 1.073 177 L CA 1.479 56.317 54.840 -0.004 0.000 0.745 177 L CB -0.595 41.457 42.059 -0.012 0.000 0.894 177 L HN 0.174 nan 8.230 nan 0.000 0.432 178 R N -0.238 120.257 120.500 -0.009 0.000 2.148 178 R HA -0.056 4.286 4.340 0.003 0.000 0.227 178 R C 2.354 178.655 176.300 0.001 0.000 1.103 178 R CA 1.000 57.098 56.100 -0.005 0.000 0.983 178 R CB -0.342 29.952 30.300 -0.010 0.000 0.874 178 R HN 0.352 nan 8.270 nan 0.000 0.451 179 A N 1.900 124.721 122.820 0.003 0.000 1.897 179 A HA -0.091 4.231 4.320 0.003 0.000 0.215 179 A C 2.168 179.758 177.584 0.009 0.000 1.181 179 A CA 1.093 53.134 52.037 0.007 0.000 0.620 179 A CB -0.420 18.586 19.000 0.010 0.000 0.821 179 A HN 0.417 nan 8.150 nan 0.000 0.443 180 I N -3.333 117.244 120.570 0.011 0.000 2.876 180 I HA 0.136 4.308 4.170 0.003 0.000 0.264 180 I C 2.272 178.397 176.117 0.013 0.000 1.204 180 I CA 0.974 62.282 61.300 0.014 0.000 1.485 180 I CB -0.467 37.544 38.000 0.018 0.000 1.103 180 I HN 0.160 nan 8.210 nan 0.000 0.446 181 A N 3.109 125.935 122.820 0.011 0.000 1.873 181 A HA -0.096 4.226 4.320 0.003 0.000 0.218 181 A C 0.457 178.047 177.584 0.009 0.000 1.193 181 A CA 2.115 54.159 52.037 0.010 0.000 0.629 181 A CB -2.152 16.853 19.000 0.008 0.000 0.826 181 A HN 0.455 nan 8.150 nan 0.000 0.447 182 P HA -0.057 nan 4.420 nan 0.000 0.221 182 P C 1.489 178.794 177.300 0.008 0.000 1.150 182 P CA 1.288 64.392 63.100 0.007 0.000 0.800 182 P CB -0.169 31.535 31.700 0.006 0.000 0.787 183 V N 0.382 120.301 119.914 0.009 0.000 2.379 183 V HA -0.169 3.953 4.120 0.003 0.000 0.245 183 V C 2.767 178.867 176.094 0.011 0.000 1.044 183 V CA 1.383 63.688 62.300 0.010 0.000 1.036 183 V CB -1.207 30.622 31.823 0.011 0.000 0.664 183 V HN 0.003 nan 8.190 nan 0.000 0.453 184 L N 0.333 121.563 121.223 0.012 0.000 2.141 184 L HA -0.145 4.197 4.340 0.003 0.000 0.209 184 L C 2.280 179.157 176.870 0.011 0.000 1.094 184 L CA 1.529 56.377 54.840 0.013 0.000 0.763 184 L CB -0.682 41.386 42.059 0.015 0.000 0.908 184 L HN 0.381 nan 8.230 nan 0.000 0.437 185 N N 0.501 119.207 118.700 0.010 0.000 2.459 185 N HA -0.086 4.656 4.740 0.003 0.000 0.181 185 N C 1.719 177.234 175.510 0.009 0.000 1.046 185 N CA 0.905 53.961 53.050 0.009 0.000 0.904 185 N CB -0.014 38.477 38.487 0.008 0.000 0.964 185 N HN 0.219 nan 8.380 nan 0.000 0.444 186 G N -0.076 108.729 108.800 0.009 0.000 2.679 186 G HA2 0.078 4.040 3.960 0.003 0.000 0.212 186 G HA3 0.078 4.040 3.960 0.003 0.000 0.212 186 G C 0.600 175.505 174.900 0.008 0.000 1.137 186 G CA 0.441 45.546 45.100 0.008 0.000 0.787 186 G HN 0.444 nan 8.290 nan 0.000 0.534 187 I N -4.936 115.639 120.570 0.009 0.000 3.002 187 I HA 0.556 4.728 4.170 0.003 0.000 0.310 187 I C -2.321 173.802 176.117 0.010 0.000 1.087 187 I CA -2.811 58.495 61.300 0.010 0.000 1.017 187 I CB 2.012 40.019 38.000 0.010 0.000 1.226 187 I HN -0.270 nan 8.210 nan 0.000 0.443 188 P HA 0.017 nan 4.420 nan 0.000 0.220 188 P C -0.348 176.960 177.300 0.013 0.000 1.152 188 P CA 0.763 63.870 63.100 0.012 0.000 0.812 188 P CB -0.132 31.575 31.700 0.012 0.000 0.792 189 N N 0.862 119.571 118.700 0.014 0.000 2.225 189 N HA -0.046 4.696 4.740 0.003 0.000 0.257 189 N C 0.340 175.860 175.510 0.016 0.000 1.252 189 N CA 0.674 53.733 53.050 0.016 0.000 0.833 189 N CB 0.059 38.556 38.487 0.016 0.000 1.068 189 N HN 0.087 nan 8.380 nan 0.000 0.468 190 R N 1.401 121.911 120.500 0.017 0.000 2.546 190 R HA 0.586 4.928 4.340 0.003 0.000 0.266 190 R C -0.046 176.264 176.300 0.017 0.000 1.086 190 R CA -0.597 55.513 56.100 0.016 0.000 1.160 190 R CB 0.853 31.162 30.300 0.016 0.000 1.138 190 R HN 0.472 nan 8.270 nan 0.000 0.567 191 I N -0.571 120.007 120.570 0.014 0.000 2.785 191 I HA 0.239 4.411 4.170 0.003 0.000 0.302 191 I C -0.415 175.709 176.117 0.012 0.000 1.069 191 I CA -0.624 60.686 61.300 0.016 0.000 1.045 191 I CB 2.303 40.312 38.000 0.017 0.000 1.236 191 I HN 0.417 nan 8.210 nan 0.000 0.429 192 S N 5.303 121.015 115.700 0.019 0.000 2.500 192 S HA 0.753 5.225 4.470 0.003 0.000 0.301 192 S C -1.100 173.514 174.600 0.023 0.000 1.092 192 S CA -0.521 57.688 58.200 0.016 0.000 1.030 192 S CB 0.891 64.108 63.200 0.030 0.000 1.031 192 S HN 0.454 nan 8.310 nan 0.000 0.483 193 L N 3.441 124.673 121.223 0.014 0.000 2.346 193 L HA 0.876 5.218 4.340 0.003 0.000 0.276 193 L C -0.213 176.663 176.870 0.010 0.000 1.006 193 L CA -0.676 54.177 54.840 0.022 0.000 0.817 193 L CB 1.904 43.974 42.059 0.019 0.000 1.272 193 L HN 0.798 nan 8.230 nan 0.000 0.421 194 A N 1.843 124.672 122.820 0.015 0.000 2.422 194 A HA 0.837 5.159 4.320 0.003 0.000 0.302 194 A C -0.436 177.091 177.584 -0.095 0.000 1.041 194 A CA -0.402 51.604 52.037 -0.052 0.000 0.708 194 A CB 1.731 20.711 19.000 -0.033 0.000 1.257 194 A HN 0.717 nan 8.150 nan 0.000 0.414 195 G N 1.149 109.825 108.800 -0.206 0.000 2.416 195 G HA2 0.623 4.585 3.960 0.003 0.000 0.329 195 G HA3 0.623 4.585 3.960 0.003 0.000 0.329 195 G C -0.931 173.734 174.900 -0.392 0.000 1.173 195 G CA -0.345 44.644 45.100 -0.185 0.000 0.929 195 G HN 0.714 nan 8.290 nan 0.000 0.475 196 H N 0.554 119.596 119.070 -0.048 0.000 2.609 196 H HA 0.594 5.152 4.556 0.004 0.000 0.344 196 H C -0.473 174.804 175.328 -0.086 0.000 1.040 196 H CA -0.356 55.651 56.048 -0.069 0.000 1.216 196 H CB 2.271 32.013 29.762 -0.033 0.000 1.529 196 H HN 0.715 nan 8.280 nan 0.000 0.519 197 T N -0.354 114.175 114.554 -0.041 0.000 2.982 197 T HA 0.168 4.520 4.350 0.003 0.000 0.321 197 T C -0.191 174.456 174.700 -0.089 0.000 1.229 197 T CA -0.942 61.114 62.100 -0.073 0.000 1.044 197 T CB 2.195 70.989 68.868 -0.123 0.000 1.184 197 T HN 0.616 nan 8.240 nan 0.000 0.477 198 D N 0.781 121.141 120.400 -0.068 0.000 2.582 198 D HA 0.134 4.776 4.640 0.003 0.000 0.246 198 D C 0.187 176.447 176.300 -0.066 0.000 1.334 198 D CA -0.252 53.719 54.000 -0.048 0.000 0.805 198 D CB 0.140 40.928 40.800 -0.021 0.000 1.087 198 D HN 0.429 nan 8.370 nan 0.000 0.499 199 D N 0.491 120.797 120.400 -0.156 0.000 2.133 199 D HA -0.091 4.551 4.640 0.003 0.000 0.192 199 D C 0.195 176.314 176.300 -0.302 0.000 1.001 199 D CA 1.071 54.894 54.000 -0.294 0.000 0.844 199 D CB -0.161 40.318 40.800 -0.536 0.000 0.944 199 D HN 0.251 nan 8.370 nan 0.000 0.447 200 F N 0.872 120.828 119.950 0.010 0.000 2.371 200 F HA 0.298 4.826 4.527 0.002 0.000 0.329 200 F C -1.555 174.261 175.800 0.027 0.000 1.107 200 F CA -2.734 55.280 58.000 0.023 0.000 1.137 200 F CB 0.151 39.165 39.000 0.023 0.000 1.214 200 F HN -0.182 nan 8.300 nan 0.000 0.536 201 P HA -0.072 nan 4.420 nan 0.000 0.272 201 P C 0.386 177.802 177.300 0.193 0.000 1.223 201 P CA -0.063 63.147 63.100 0.183 0.000 0.784 201 P CB 0.658 32.449 31.700 0.152 0.000 0.923 202 Y N 2.870 123.210 120.300 0.067 0.000 2.193 202 Y HA -0.271 4.281 4.550 0.003 0.000 0.285 202 Y C 2.538 178.480 175.900 0.071 0.000 1.166 202 Y CA 2.464 60.601 58.100 0.061 0.000 1.181 202 Y CB -1.100 37.390 38.460 0.051 0.000 0.976 202 Y HN 0.480 nan 8.280 nan 0.000 0.520 203 A N 0.190 123.074 122.820 0.106 0.000 1.978 203 A HA -0.261 4.061 4.320 0.003 0.000 0.220 203 A C 1.861 179.420 177.584 -0.040 0.000 1.170 203 A CA 1.810 53.862 52.037 0.024 0.000 0.636 203 A CB -0.898 18.145 19.000 0.071 0.000 0.810 203 A HN 0.596 nan 8.150 nan 0.000 0.448 204 N N 0.344 119.030 118.700 -0.024 0.000 2.651 204 N HA -0.013 4.729 4.740 0.003 0.000 0.193 204 N C 1.464 176.921 175.510 -0.089 0.000 1.149 204 N CA 0.844 53.854 53.050 -0.067 0.000 0.933 204 N CB -0.343 38.090 38.487 -0.091 0.000 0.974 204 N HN 0.508 nan 8.380 nan 0.000 0.448 205 G N 1.589 110.320 108.800 -0.115 0.000 2.575 205 G HA2 -0.279 3.683 3.960 0.003 0.000 0.215 205 G HA3 -0.279 3.683 3.960 0.003 0.000 0.215 205 G C 1.033 175.891 174.900 -0.069 0.000 1.262 205 G CA 0.691 45.739 45.100 -0.086 0.000 0.807 205 G HN 0.581 nan 8.290 nan 0.000 0.567 206 E N 0.577 120.730 120.200 -0.079 0.000 2.501 206 E HA -0.002 4.350 4.350 0.003 0.000 0.203 206 E C 1.449 178.019 176.600 -0.051 0.000 1.072 206 E CA 0.482 56.847 56.400 -0.058 0.000 0.885 206 E CB 0.006 29.680 29.700 -0.043 0.000 0.813 206 E HN 0.359 nan 8.360 nan 0.000 0.556 207 K N 0.209 120.574 120.400 -0.058 0.000 2.976 207 K HA 0.222 4.543 4.320 0.003 0.000 0.335 207 K C 1.085 177.650 176.600 -0.058 0.000 0.990 207 K CA 0.283 56.535 56.287 -0.059 0.000 1.231 207 K CB 0.219 32.668 32.500 -0.084 0.000 1.331 207 K HN 0.104 nan 8.250 nan 0.000 0.556 208 G N -0.586 108.178 108.800 -0.060 0.000 2.754 208 G HA2 -0.023 3.939 3.960 0.003 0.000 0.210 208 G HA3 -0.023 3.939 3.960 0.003 0.000 0.210 208 G C -0.798 174.067 174.900 -0.058 0.000 2.092 208 G CA 0.014 45.093 45.100 -0.036 0.000 0.766 208 G HN 0.512 nan 8.290 nan 0.000 0.745 209 Y N 2.590 122.785 120.300 -0.175 0.000 2.605 209 Y HA 0.368 4.919 4.550 0.002 0.000 0.336 209 Y C 0.923 176.551 175.900 -0.452 0.000 1.111 209 Y CA 0.124 58.080 58.100 -0.239 0.000 1.422 209 Y CB 0.443 38.759 38.460 -0.240 0.000 1.193 209 Y HN 0.435 nan 8.280 nan 0.000 0.526 210 S N 2.576 117.986 115.700 -0.483 0.000 2.900 210 S HA 0.354 4.826 4.470 0.003 0.000 0.320 210 S C 0.513 175.066 174.600 -0.077 0.000 1.130 210 S CA -0.880 57.139 58.200 -0.302 0.000 0.863 210 S CB 1.029 64.181 63.200 -0.081 0.000 1.295 210 S HN 0.625 nan 8.310 nan 0.000 0.596 211 N N -0.088 118.626 118.700 0.025 0.000 2.453 211 N HA 0.002 4.744 4.740 0.003 0.000 0.183 211 N C 1.004 176.339 175.510 -0.293 0.000 1.041 211 N CA 0.918 53.917 53.050 -0.086 0.000 0.900 211 N CB -0.462 37.895 38.487 -0.216 0.000 0.961 211 N HN 0.677 nan 8.380 nan 0.000 0.443 212 W N 1.554 122.789 121.300 -0.108 0.000 2.407 212 W HA -0.055 4.606 4.660 0.001 0.000 0.305 212 W C 2.238 178.636 176.519 -0.201 0.000 1.196 212 W CA 0.299 57.564 57.345 -0.133 0.000 1.311 212 W CB -0.157 29.224 29.460 -0.130 0.000 1.135 212 W HN 0.020 nan 8.180 nan 0.000 0.514 213 E N 0.082 120.196 120.200 -0.143 0.000 2.072 213 E HA -0.186 4.166 4.350 0.003 0.000 0.191 213 E C 1.977 178.372 176.600 -0.340 0.000 0.985 213 E CA 1.026 57.198 56.400 -0.381 0.000 0.801 213 E CB -0.806 28.323 29.700 -0.952 0.000 0.750 213 E HN 0.070 nan 8.360 nan 0.000 0.452 214 L N 0.718 121.752 121.223 -0.316 0.000 2.046 214 L HA -0.177 4.165 4.340 0.003 0.000 0.208 214 L C 2.142 178.949 176.870 -0.104 0.000 1.077 214 L CA 2.135 56.970 54.840 -0.008 0.000 0.747 214 L CB -0.812 41.363 42.059 0.194 0.000 0.896 214 L HN 0.210 nan 8.230 nan 0.000 0.432 215 S N -0.651 114.968 115.700 -0.136 0.000 2.368 215 S HA -0.119 4.353 4.470 0.003 0.000 0.224 215 S C 2.121 176.646 174.600 -0.126 0.000 1.029 215 S CA 0.863 58.966 58.200 -0.162 0.000 0.988 215 S CB -1.049 62.032 63.200 -0.198 0.000 0.838 215 S HN 0.484 nan 8.310 nan 0.000 0.462 216 A N 2.308 125.086 122.820 -0.072 0.000 1.898 216 A HA -0.071 4.251 4.320 0.003 0.000 0.216 216 A C 1.943 179.501 177.584 -0.044 0.000 1.181 216 A CA 1.606 53.619 52.037 -0.040 0.000 0.620 216 A CB -0.873 18.125 19.000 -0.004 0.000 0.819 216 A HN 0.478 nan 8.150 nan 0.000 0.442 217 D N -0.464 119.912 120.400 -0.040 0.000 2.178 217 D HA -0.098 4.544 4.640 0.003 0.000 0.201 217 D C 2.149 178.405 176.300 -0.075 0.000 0.980 217 D CA 0.979 54.972 54.000 -0.011 0.000 0.842 217 D CB -0.290 40.557 40.800 0.078 0.000 0.948 217 D HN 0.438 nan 8.370 nan 0.000 0.472 218 R N 0.400 120.775 120.500 -0.210 0.000 2.115 218 R HA 0.081 4.423 4.340 0.003 0.000 0.226 218 R C 2.211 178.447 176.300 -0.108 0.000 1.100 218 R CA 0.934 56.784 56.100 -0.417 0.000 0.980 218 R CB -0.096 29.697 30.300 -0.845 0.000 0.875 218 R HN 0.077 nan 8.270 nan 0.000 0.445 219 A N 1.484 124.261 122.820 -0.072 0.000 1.898 219 A HA -0.160 4.162 4.320 0.003 0.000 0.216 219 A C 1.792 179.389 177.584 0.022 0.000 1.181 219 A CA 1.342 53.375 52.037 -0.008 0.000 0.620 219 A CB -0.381 18.601 19.000 -0.030 0.000 0.819 219 A HN 0.214 nan 8.150 nan 0.000 0.442 220 N N 0.165 118.872 118.700 0.010 0.000 2.270 220 N HA -0.047 4.695 4.740 0.003 0.000 0.181 220 N C 1.872 177.413 175.510 0.052 0.000 1.016 220 N CA 1.282 54.346 53.050 0.024 0.000 0.870 220 N CB -0.390 38.105 38.487 0.015 0.000 0.979 220 N HN 0.450 nan 8.380 nan 0.000 0.431 221 A N 0.381 123.249 122.820 0.080 0.000 1.933 221 A HA -0.068 4.254 4.320 0.003 0.000 0.218 221 A C 2.472 180.144 177.584 0.146 0.000 1.175 221 A CA 1.530 53.649 52.037 0.137 0.000 0.628 221 A CB -0.482 18.669 19.000 0.252 0.000 0.814 221 A HN 0.235 nan 8.150 nan 0.000 0.444 222 S N -0.885 114.916 115.700 0.168 0.000 2.368 222 S HA -0.125 4.347 4.470 0.003 0.000 0.224 222 S C 2.075 176.717 174.600 0.070 0.000 1.029 222 S CA 1.103 59.382 58.200 0.132 0.000 0.988 222 S CB -0.334 62.958 63.200 0.154 0.000 0.838 222 S HN 0.665 nan 8.310 nan 0.000 0.462 223 R N 1.420 121.954 120.500 0.056 0.000 2.083 223 R HA -0.080 4.262 4.340 0.003 0.000 0.237 223 R C 2.366 178.682 176.300 0.028 0.000 1.137 223 R CA 1.374 57.494 56.100 0.033 0.000 0.951 223 R CB -0.169 30.144 30.300 0.022 0.000 0.851 223 R HN 0.308 nan 8.270 nan 0.000 0.434 224 R N -0.014 120.505 120.500 0.032 0.000 2.105 224 R HA -0.109 4.233 4.340 0.003 0.000 0.239 224 R C 2.120 178.430 176.300 0.018 0.000 1.135 224 R CA 1.310 57.424 56.100 0.024 0.000 0.967 224 R CB -0.146 30.170 30.300 0.028 0.000 0.861 224 R HN 0.300 nan 8.270 nan 0.000 0.442 225 E N 0.874 121.087 120.200 0.021 0.000 2.106 225 E HA -0.110 4.242 4.350 0.003 0.000 0.192 225 E C 2.142 178.746 176.600 0.006 0.000 0.984 225 E CA 0.811 57.215 56.400 0.006 0.000 0.806 225 E CB -0.131 29.566 29.700 -0.005 0.000 0.750 225 E HN 0.357 nan 8.360 nan 0.000 0.458 226 L N 0.342 121.573 121.223 0.013 0.000 2.083 226 L HA -0.144 4.198 4.340 0.003 0.000 0.209 226 L C 2.471 179.346 176.870 0.009 0.000 1.083 226 L CA 0.681 55.528 54.840 0.012 0.000 0.752 226 L CB -0.434 41.635 42.059 0.017 0.000 0.899 226 L HN -0.012 nan 8.230 nan 0.000 0.433 227 V N 0.085 120.005 119.914 0.009 0.000 2.358 227 V HA -0.258 3.864 4.120 0.003 0.000 0.246 227 V C 2.744 178.840 176.094 0.004 0.000 1.047 227 V CA 1.734 64.038 62.300 0.007 0.000 1.035 227 V CB -0.884 30.943 31.823 0.007 0.000 0.658 227 V HN 0.475 nan 8.190 nan 0.000 0.452 228 A N 0.572 123.394 122.820 0.003 0.000 2.019 228 A HA -0.069 4.253 4.320 0.003 0.000 0.219 228 A C 2.263 179.846 177.584 -0.000 0.000 1.164 228 A CA 1.725 53.762 52.037 0.000 0.000 0.644 228 A CB -0.909 18.089 19.000 -0.003 0.000 0.805 228 A HN 0.561 nan 8.150 nan 0.000 0.449 229 G N -1.990 106.811 108.800 0.001 0.000 2.813 229 G HA2 0.353 4.315 3.960 0.003 0.000 0.209 229 G HA3 0.353 4.315 3.960 0.003 0.000 0.209 229 G C 1.043 175.945 174.900 0.003 0.000 1.150 229 G CA 0.564 45.665 45.100 0.001 0.000 0.785 229 G HN 1.661 nan 8.290 nan 0.000 0.535 230 G N -1.042 107.760 108.800 0.003 0.000 2.143 230 G HA2 -0.163 3.799 3.960 0.003 0.000 0.175 230 G HA3 -0.163 3.799 3.960 0.003 0.000 0.175 230 G C 0.119 175.022 174.900 0.005 0.000 1.004 230 G CA -0.066 45.037 45.100 0.004 0.000 0.671 230 G HN 0.557 nan 8.290 nan 0.000 0.512 231 L N 1.908 123.134 121.223 0.006 0.000 2.455 231 L HA 0.477 4.819 4.340 0.003 0.000 0.272 231 L C 0.311 177.185 176.870 0.006 0.000 1.174 231 L CA -0.427 54.417 54.840 0.007 0.000 0.869 231 L CB 0.428 42.492 42.059 0.008 0.000 1.130 231 L HN 0.168 nan 8.230 nan 0.000 0.474 232 D N 2.872 123.276 120.400 0.006 0.000 2.400 232 D HA -0.027 4.615 4.640 0.003 0.000 0.238 232 D C -0.014 176.289 176.300 0.005 0.000 1.157 232 D CA 0.240 54.244 54.000 0.006 0.000 0.889 232 D CB 0.323 41.126 40.800 0.006 0.000 1.199 232 D HN 0.567 nan 8.370 nan 0.000 0.436 233 N N -0.453 118.250 118.700 0.004 0.000 2.513 233 N HA 0.307 5.049 4.740 0.003 0.000 0.268 233 N C 1.048 176.561 175.510 0.004 0.000 1.180 233 N CA 0.997 54.049 53.050 0.003 0.000 0.948 233 N CB 0.601 39.090 38.487 0.003 0.000 1.083 233 N HN 0.494 nan 8.380 nan 0.000 0.455 234 G N 2.373 111.175 108.800 0.002 0.000 2.195 234 G HA2 -0.268 3.694 3.960 0.003 0.000 0.246 234 G HA3 -0.268 3.694 3.960 0.003 0.000 0.246 234 G C 1.136 176.038 174.900 0.003 0.000 0.984 234 G CA 0.288 45.389 45.100 0.002 0.000 0.633 234 G HN 0.562 nan 8.290 nan 0.000 0.525 235 K N 0.078 120.480 120.400 0.004 0.000 2.097 235 K HA 0.127 4.449 4.320 0.003 0.000 0.205 235 K C 1.376 177.977 176.600 0.003 0.000 1.050 235 K CA 0.988 57.278 56.287 0.005 0.000 0.938 235 K CB -0.165 32.339 32.500 0.007 0.000 0.718 235 K HN 0.394 nan 8.250 nan 0.000 0.442 236 V N 2.937 122.850 119.914 -0.002 0.000 2.508 236 V HA 0.006 4.128 4.120 0.003 0.000 0.281 236 V C 1.526 177.608 176.094 -0.021 0.000 1.041 236 V CA 0.137 62.432 62.300 -0.009 0.000 1.016 236 V CB 1.167 32.984 31.823 -0.010 0.000 0.984 236 V HN 0.188 nan 8.190 nan 0.000 0.478 237 L N 5.571 126.777 121.223 -0.027 0.000 2.408 237 L HA 0.339 4.681 4.340 0.003 0.000 0.215 237 L C 0.948 177.759 176.870 -0.099 0.000 1.081 237 L CA 0.541 55.352 54.840 -0.047 0.000 0.840 237 L CB 0.041 42.085 42.059 -0.024 0.000 1.002 237 L HN 0.866 nan 8.230 nan 0.000 0.468 238 R N -1.057 119.388 120.500 -0.093 0.000 2.753 238 R HA 0.502 4.844 4.340 0.003 0.000 0.272 238 R C -1.700 174.552 176.300 -0.081 0.000 1.034 238 R CA -0.657 55.359 56.100 -0.140 0.000 0.869 238 R CB 1.058 31.202 30.300 -0.260 0.000 1.264 238 R HN -0.188 nan 8.270 nan 0.000 0.481 239 V N -0.627 119.239 119.914 -0.079 0.000 2.588 239 V HA 0.838 4.960 4.120 0.003 0.000 0.304 239 V C -0.654 175.419 176.094 -0.036 0.000 1.042 239 V CA -0.750 61.525 62.300 -0.043 0.000 0.877 239 V CB 1.703 33.506 31.823 -0.033 0.000 0.996 239 V HN 0.561 nan 8.190 nan 0.000 0.425 240 V N 3.428 123.329 119.914 -0.021 0.000 2.680 240 V HA 0.894 5.016 4.120 0.003 0.000 0.309 240 V C 0.713 176.789 176.094 -0.030 0.000 1.052 240 V CA 0.037 62.336 62.300 -0.002 0.000 0.908 240 V CB 2.057 33.892 31.823 0.021 0.000 1.001 240 V HN 1.239 nan 8.190 nan 0.000 0.431 241 G N 3.327 112.140 108.800 0.021 0.000 2.502 241 G HA2 0.547 4.509 3.960 0.003 0.000 0.311 241 G HA3 0.547 4.509 3.960 0.003 0.000 0.311 241 G C 0.055 174.999 174.900 0.073 0.000 1.270 241 G CA -0.437 44.667 45.100 0.008 0.000 0.948 241 G HN 0.480 nan 8.290 nan 0.000 0.487 242 M N 1.907 121.420 119.600 -0.145 0.000 2.333 242 M HA 0.320 4.802 4.480 0.003 0.000 0.257 242 M C 1.609 177.656 176.300 -0.423 0.000 1.078 242 M CA 0.092 55.318 55.300 -0.124 0.000 1.005 242 M CB -0.682 31.802 32.600 -0.194 0.000 1.444 242 M HN 0.890 nan 8.290 nan 0.000 0.496 243 A N 1.514 123.971 122.820 -0.606 0.000 5.483 243 A HA -0.256 4.066 4.320 0.003 0.000 0.309 243 A C 1.132 178.472 177.584 -0.407 0.000 1.898 243 A CA 1.739 53.291 52.037 -0.808 0.000 0.716 243 A CB -1.778 16.051 19.000 -1.952 0.000 1.309 243 A HN 0.743 nan 8.150 nan 0.000 0.380 244 A N -1.076 121.528 122.820 -0.361 0.000 2.574 244 A HA 0.497 4.819 4.320 0.003 0.000 0.283 244 A C 1.528 179.087 177.584 -0.041 0.000 1.270 244 A CA 1.443 53.410 52.037 -0.118 0.000 0.945 244 A CB -0.920 18.045 19.000 -0.059 0.000 1.127 244 A HN 2.111 nan 8.150 nan 0.000 0.522 245 T N -2.781 111.743 114.554 -0.049 0.000 2.915 245 T HA -0.015 4.337 4.350 0.003 0.000 0.269 245 T C 1.091 175.836 174.700 0.076 0.000 1.071 245 T CA 0.892 63.029 62.100 0.061 0.000 1.132 245 T CB -0.304 68.649 68.868 0.141 0.000 0.878 245 T HN 0.185 nan 8.240 nan 0.000 0.479 246 M N 1.614 121.272 119.600 0.097 0.000 2.866 246 M HA 0.404 4.886 4.480 0.003 0.000 0.319 246 M C 0.055 176.353 176.300 -0.003 0.000 1.244 246 M CA -0.433 54.908 55.300 0.070 0.000 0.974 246 M CB -0.557 32.119 32.600 0.126 0.000 1.291 246 M HN 0.196 nan 8.290 nan 0.000 0.513 247 R N 0.369 120.870 120.500 0.002 0.000 2.638 247 R HA 0.045 4.387 4.340 0.003 0.000 0.268 247 R C 0.964 177.244 176.300 -0.033 0.000 1.006 247 R CA 0.383 56.472 56.100 -0.018 0.000 1.088 247 R CB 0.779 31.072 30.300 -0.011 0.000 0.950 247 R HN 0.402 nan 8.270 nan 0.000 0.419 248 L N 0.509 121.707 121.223 -0.043 0.000 2.731 248 L HA 0.185 4.527 4.340 0.003 0.000 0.240 248 L C 0.379 177.232 176.870 -0.028 0.000 1.120 248 L CA 0.082 54.897 54.840 -0.042 0.000 0.913 248 L CB 0.687 42.713 42.059 -0.056 0.000 1.213 248 L HN 0.521 nan 8.230 nan 0.000 0.515 249 S N -0.697 114.989 115.700 -0.023 0.000 2.543 249 S HA 0.277 4.749 4.470 0.003 0.000 0.273 249 S C -1.212 173.379 174.600 -0.015 0.000 1.152 249 S CA -0.836 57.353 58.200 -0.017 0.000 0.910 249 S CB 1.506 64.697 63.200 -0.015 0.000 1.105 249 S HN 0.032 nan 8.310 nan 0.000 0.465 250 D N 2.292 122.683 120.400 -0.014 0.000 2.378 250 D HA 0.108 4.750 4.640 0.003 0.000 0.238 250 D C 0.632 176.926 176.300 -0.010 0.000 1.180 250 D CA 0.028 54.019 54.000 -0.014 0.000 0.895 250 D CB 0.420 41.211 40.800 -0.014 0.000 1.192 250 D HN 0.458 nan 8.370 nan 0.000 0.438 251 R N 0.456 120.951 120.500 -0.008 0.000 2.697 251 R HA 0.246 4.588 4.340 0.003 0.000 0.265 251 R C 0.365 176.663 176.300 -0.004 0.000 1.009 251 R CA 0.723 56.821 56.100 -0.004 0.000 1.099 251 R CB -0.209 30.091 30.300 0.000 0.000 0.965 251 R HN 0.666 nan 8.270 nan 0.000 0.428 252 G N 3.645 112.444 108.800 -0.002 0.000 2.384 252 G HA2 -0.076 3.886 3.960 0.003 0.000 0.113 252 G HA3 -0.076 3.886 3.960 0.003 0.000 0.113 252 G C -2.190 172.709 174.900 -0.002 0.000 1.224 252 G CA -0.192 44.907 45.100 -0.002 0.000 1.126 252 G HN 0.483 nan 8.290 nan 0.000 0.461 253 P HA 0.151 nan 4.420 nan 0.000 0.213 253 P C 0.205 177.503 177.300 -0.004 0.000 1.170 253 P CA 1.632 64.730 63.100 -0.004 0.000 0.889 253 P CB 0.042 31.739 31.700 -0.006 0.000 0.782 254 D N -0.490 119.907 120.400 -0.006 0.000 2.894 254 D HA 0.003 4.645 4.640 0.003 0.000 0.273 254 D C 0.050 176.348 176.300 -0.004 0.000 1.328 254 D CA 0.062 54.059 54.000 -0.006 0.000 0.845 254 D CB -0.227 40.567 40.800 -0.010 0.000 1.072 254 D HN 0.322 nan 8.370 nan 0.000 0.484 255 D N 0.216 120.615 120.400 -0.002 0.000 2.349 255 D HA -0.034 4.608 4.640 0.003 0.000 0.224 255 D C 1.665 177.968 176.300 0.005 0.000 1.029 255 D CA -0.140 53.859 54.000 -0.002 0.000 0.879 255 D CB 0.031 40.829 40.800 -0.002 0.000 0.906 255 D HN 0.113 nan 8.370 nan 0.000 0.528 256 A N 0.753 123.580 122.820 0.012 0.000 2.024 256 A HA -0.123 4.199 4.320 0.003 0.000 0.220 256 A C 2.098 179.701 177.584 0.032 0.000 1.164 256 A CA 1.013 53.067 52.037 0.028 0.000 0.643 256 A CB -0.784 18.239 19.000 0.038 0.000 0.806 256 A HN 0.316 nan 8.150 nan 0.000 0.451 257 I N 0.435 121.014 120.570 0.015 0.000 2.567 257 I HA -0.179 3.993 4.170 0.003 0.000 0.257 257 I C 1.231 177.345 176.117 -0.005 0.000 1.184 257 I CA 1.251 62.554 61.300 0.005 0.000 1.451 257 I CB -0.425 37.568 38.000 -0.013 0.000 1.089 257 I HN 0.224 nan 8.210 nan 0.000 0.441 258 N N 1.052 119.751 118.700 -0.001 0.000 2.512 258 N HA -0.025 4.717 4.740 0.003 0.000 0.183 258 N C 0.252 175.777 175.510 0.025 0.000 1.073 258 N CA 0.577 53.624 53.050 -0.003 0.000 0.911 258 N CB -0.141 38.343 38.487 -0.005 0.000 0.964 258 N HN 0.401 nan 8.380 nan 0.000 0.447 259 R N 1.260 121.785 120.500 0.041 0.000 2.239 259 R HA 0.352 4.694 4.340 0.003 0.000 0.332 259 R C -0.077 176.286 176.300 0.105 0.000 0.988 259 R CA -0.380 55.761 56.100 0.069 0.000 0.859 259 R CB 1.040 31.379 30.300 0.065 0.000 1.148 259 R HN 0.209 nan 8.270 nan 0.000 0.482 260 R N 1.497 122.079 120.500 0.138 0.000 2.692 260 R HA 0.448 4.790 4.340 0.003 0.000 0.269 260 R C -1.322 175.104 176.300 0.210 0.000 1.030 260 R CA -0.976 55.217 56.100 0.155 0.000 0.882 260 R CB 1.071 31.424 30.300 0.088 0.000 1.250 260 R HN 0.174 nan 8.270 nan 0.000 0.465 261 I N 1.459 122.145 120.570 0.194 0.000 2.406 261 I HA 0.338 4.510 4.170 0.003 0.000 0.290 261 I C -0.314 175.898 176.117 0.159 0.000 0.999 261 I CA -0.477 60.933 61.300 0.183 0.000 1.124 261 I CB 1.688 39.802 38.000 0.189 0.000 1.289 261 I HN 0.729 nan 8.210 nan 0.000 0.441 262 S N 7.225 123.024 115.700 0.166 0.000 2.449 262 S HA 0.657 5.129 4.470 0.003 0.000 0.310 262 S C -0.876 173.781 174.600 0.093 0.000 1.096 262 S CA -0.562 57.718 58.200 0.132 0.000 1.095 262 S CB 0.945 64.250 63.200 0.174 0.000 1.007 262 S HN 0.553 nan 8.310 nan 0.000 0.474 263 L N 5.876 127.143 121.223 0.073 0.000 2.319 263 L HA 0.661 5.003 4.340 0.003 0.000 0.281 263 L C -1.447 175.451 176.870 0.048 0.000 1.005 263 L CA -0.902 53.971 54.840 0.055 0.000 0.828 263 L CB 1.261 43.350 42.059 0.049 0.000 1.227 263 L HN 0.649 nan 8.230 nan 0.000 0.415 264 L N 6.327 127.577 121.223 0.044 0.000 2.280 264 L HA 0.444 4.786 4.340 0.003 0.000 0.287 264 L C -0.776 176.113 176.870 0.032 0.000 1.023 264 L CA -0.188 54.676 54.840 0.039 0.000 0.819 264 L CB 1.684 43.769 42.059 0.043 0.000 1.212 264 L HN 0.326 nan 8.230 nan 0.000 0.420 265 V N 6.964 126.895 119.914 0.028 0.000 2.353 265 V HA 0.255 4.377 4.120 0.003 0.000 0.264 265 V C 0.355 176.463 176.094 0.024 0.000 1.049 265 V CA -0.427 61.887 62.300 0.024 0.000 0.896 265 V CB 0.664 32.500 31.823 0.021 0.000 1.025 265 V HN 0.576 nan 8.190 nan 0.000 0.475 266 L N 5.720 126.958 121.223 0.024 0.000 2.331 266 L HA 0.366 4.708 4.340 0.003 0.000 0.278 266 L C 0.660 177.544 176.870 0.022 0.000 1.106 266 L CA -0.422 54.433 54.840 0.025 0.000 0.824 266 L CB 0.661 42.738 42.059 0.029 0.000 1.142 266 L HN 0.777 nan 8.230 nan 0.000 0.443 267 N N 1.732 120.444 118.700 0.021 0.000 2.379 267 N HA 0.071 4.813 4.740 0.003 0.000 0.260 267 N C 0.579 176.101 175.510 0.020 0.000 1.254 267 N CA -0.743 52.318 53.050 0.018 0.000 0.958 267 N CB 0.575 39.071 38.487 0.016 0.000 1.208 267 N HN 0.351 nan 8.380 nan 0.000 0.532 268 K N -0.157 120.254 120.400 0.018 0.000 2.044 268 K HA -0.218 4.104 4.320 0.003 0.000 0.210 268 K C 1.625 178.238 176.600 0.021 0.000 1.049 268 K CA 1.803 58.102 56.287 0.019 0.000 0.927 268 K CB -0.478 32.031 32.500 0.015 0.000 0.713 268 K HN 0.626 nan 8.250 nan 0.000 0.443 269 Q N -0.255 119.555 119.800 0.017 0.000 2.084 269 Q HA 0.026 4.368 4.340 0.003 0.000 0.202 269 Q C 2.075 178.089 176.000 0.022 0.000 0.978 269 Q CA 1.939 57.751 55.803 0.015 0.000 0.844 269 Q CB -0.562 28.182 28.738 0.010 0.000 0.898 269 Q HN 0.436 nan 8.270 nan 0.000 0.426 270 A N 0.577 123.412 122.820 0.025 0.000 1.898 270 A HA -0.236 4.086 4.320 0.003 0.000 0.216 270 A C 2.057 179.667 177.584 0.044 0.000 1.181 270 A CA 1.552 53.607 52.037 0.031 0.000 0.620 270 A CB -0.559 18.458 19.000 0.028 0.000 0.819 270 A HN 0.457 nan 8.150 nan 0.000 0.442 271 E N -0.666 119.560 120.200 0.042 0.000 2.058 271 E HA -0.261 4.091 4.350 0.003 0.000 0.194 271 E C 2.079 178.720 176.600 0.068 0.000 0.997 271 E CA 1.412 57.843 56.400 0.051 0.000 0.801 271 E CB -0.131 29.594 29.700 0.041 0.000 0.746 271 E HN 0.539 nan 8.360 nan 0.000 0.450 272 Q N -0.096 119.740 119.800 0.060 0.000 2.119 272 Q HA -0.107 4.235 4.340 0.003 0.000 0.201 272 Q C 2.066 178.125 176.000 0.098 0.000 0.972 272 Q CA 1.339 57.185 55.803 0.073 0.000 0.847 272 Q CB -0.388 28.374 28.738 0.040 0.000 0.903 272 Q HN 0.381 nan 8.270 nan 0.000 0.433 273 A N 0.797 123.663 122.820 0.076 0.000 1.898 273 A HA -0.126 4.196 4.320 0.003 0.000 0.216 273 A C 2.163 179.829 177.584 0.137 0.000 1.181 273 A CA 1.061 53.153 52.037 0.091 0.000 0.620 273 A CB -0.597 18.433 19.000 0.050 0.000 0.819 273 A HN 0.312 nan 8.150 nan 0.000 0.442 274 I N -0.453 120.192 120.570 0.125 0.000 2.315 274 I HA -0.218 3.954 4.170 0.003 0.000 0.248 274 I C 2.326 178.589 176.117 0.243 0.000 1.117 274 I CA 0.907 62.315 61.300 0.181 0.000 1.404 274 I CB -0.321 37.775 38.000 0.160 0.000 1.071 274 I HN 0.285 nan 8.210 nan 0.000 0.419 275 L N -0.153 121.173 121.223 0.172 0.000 2.056 275 L HA -0.250 4.092 4.340 0.003 0.000 0.207 275 L C 2.726 179.697 176.870 0.168 0.000 1.078 275 L CA 1.428 56.344 54.840 0.127 0.000 0.749 275 L CB -0.800 41.345 42.059 0.144 0.000 0.901 275 L HN 0.293 nan 8.230 nan 0.000 0.433 276 H N -0.898 118.236 119.070 0.106 0.000 2.353 276 H HA -0.249 4.309 4.556 0.002 0.000 0.300 276 H C 2.309 177.555 175.328 -0.137 0.000 1.090 276 H CA 2.215 58.270 56.048 0.011 0.000 1.327 276 H CB -0.020 29.720 29.762 -0.038 0.000 1.383 276 H HN 0.343 nan 8.280 nan 0.000 0.508 277 H N -0.768 118.235 119.070 -0.112 0.000 2.319 277 H HA -0.138 4.419 4.556 0.002 0.000 0.299 277 H C 1.951 177.136 175.328 -0.238 0.000 1.092 277 H CA 2.208 58.133 56.048 -0.205 0.000 1.302 277 H CB -0.249 29.407 29.762 -0.177 0.000 1.373 277 H HN 0.474 nan 8.280 nan 0.000 0.497 278 H N -1.154 117.884 119.070 -0.054 0.000 2.524 278 H HA -0.051 4.509 4.556 0.007 0.000 0.282 278 H C 1.464 176.695 175.328 -0.161 0.000 1.016 278 H CA 1.246 57.228 56.048 -0.109 0.000 1.270 278 H CB -0.069 29.648 29.762 -0.075 0.000 1.394 278 H HN 0.672 nan 8.280 nan 0.000 0.568 279 H N -1.112 117.924 119.070 -0.056 0.000 2.547 279 H HA 0.017 4.574 4.556 0.001 0.000 0.272 279 H C 1.062 176.399 175.328 0.014 0.000 0.989 279 H CA 0.473 56.491 56.048 -0.050 0.000 1.214 279 H CB 0.281 29.975 29.762 -0.113 0.000 1.389 279 H HN 0.489 nan 8.280 nan 0.000 0.577 280 H N -1.553 117.457 119.070 -0.099 0.000 2.542 280 H HA 0.153 4.712 4.556 0.004 0.000 0.283 280 H C 0.113 175.360 175.328 -0.135 0.000 1.059 280 H CA -0.170 55.786 56.048 -0.153 0.000 1.162 280 H CB 0.704 30.317 29.762 -0.248 0.000 1.539 280 H HN 0.377 nan 8.280 nan 0.000 0.543 281 H N 0.000 119.012 119.070 -0.097 0.000 2.539 281 H HA 0.000 4.559 4.556 0.005 0.000 0.296 281 H CA 0.000 55.986 56.048 -0.103 0.000 1.023 281 H CB 0.000 29.646 29.762 -0.193 0.000 1.292 281 H HN 0.000 nan 8.280 nan 0.000 0.496