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 3cyp_1_D DATA FIRST_RESID 119 DATA SEQUENCE GIDPFTFENA TSDAINQDMM LYIERIAKII QKLPKRVHIN VRGFTDDTPL DATA SEQUENCE VKTRFKSHYE LAANRAYRVM KVLIQYGVNP NQLSFSSYGS TNPIAPNDSL DATA SEQUENCE ENRMKNNRVE IFFSTDANDL SKIHSILDNE FN 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 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 119 G C 0.000 174.805 174.900 -0.158 0.000 0.946 119 G CA 0.000 45.042 45.100 -0.097 0.000 0.502 120 I N 2.001 122.442 120.570 -0.215 0.000 2.306 120 I HA 0.240 4.411 4.170 0.001 0.000 0.288 120 I C -0.675 175.326 176.117 -0.194 0.000 1.036 120 I CA -0.651 60.453 61.300 -0.326 0.000 1.221 120 I CB 1.106 38.818 38.000 -0.480 0.000 1.385 120 I HN 0.224 nan 8.210 nan 0.000 0.472 121 D N 8.173 128.505 120.400 -0.114 0.000 2.329 121 D HA 0.313 4.954 4.640 0.001 0.000 0.246 121 D C -2.056 174.204 176.300 -0.066 0.000 1.111 121 D CA -1.226 52.731 54.000 -0.071 0.000 0.941 121 D CB 0.537 41.301 40.800 -0.059 0.000 1.169 121 D HN 0.197 nan 8.370 nan 0.000 0.441 122 P HA 0.137 nan 4.420 nan 0.000 0.274 122 P C -0.445 176.782 177.300 -0.122 0.000 1.260 122 P CA -0.317 62.665 63.100 -0.198 0.000 0.793 122 P CB 0.281 31.943 31.700 -0.063 0.000 1.048 123 F N -0.505 119.502 119.950 0.095 0.000 2.413 123 F HA 0.253 4.777 4.527 -0.004 0.000 0.359 123 F C 0.963 176.758 175.800 -0.008 0.000 1.122 123 F CA -0.001 58.015 58.000 0.027 0.000 1.160 123 F CB -0.480 38.485 39.000 -0.058 0.000 1.146 123 F HN -0.057 nan 8.300 nan 0.000 0.514 124 T N 4.566 119.186 114.554 0.109 0.000 2.795 124 T HA 0.486 4.836 4.350 0.001 0.000 0.282 124 T C -0.141 174.537 174.700 -0.037 0.000 0.980 124 T CA -0.390 61.770 62.100 0.102 0.000 1.012 124 T CB 0.552 69.471 68.868 0.086 0.000 0.936 124 T HN 0.126 nan 8.240 nan 0.000 0.457 125 F N 1.166 121.183 119.950 0.111 0.000 2.368 125 F HA 0.291 4.819 4.527 0.001 0.000 0.315 125 F C 1.917 177.760 175.800 0.071 0.000 1.145 125 F CA -0.608 57.446 58.000 0.090 0.000 1.095 125 F CB 0.753 39.802 39.000 0.082 0.000 1.286 125 F HN 0.507 nan 8.300 nan 0.000 0.530 126 E N 0.359 120.697 120.200 0.229 0.000 2.230 126 E HA -0.022 4.328 4.350 0.001 0.000 0.192 126 E C -0.323 176.352 176.600 0.126 0.000 0.987 126 E CA 0.650 57.130 56.400 0.133 0.000 0.841 126 E CB -0.270 29.495 29.700 0.108 0.000 0.783 126 E HN 0.710 nan 8.360 nan 0.000 0.481 127 N N -2.539 116.251 118.700 0.151 0.000 3.039 127 N HA 0.336 5.076 4.740 0.001 0.000 0.257 127 N C 0.338 175.916 175.510 0.114 0.000 1.497 127 N CA 0.002 53.121 53.050 0.115 0.000 0.861 127 N CB 0.365 38.908 38.487 0.094 0.000 1.479 127 N HN -0.187 nan 8.380 nan 0.000 0.547 128 A N -0.814 122.060 122.820 0.090 0.000 1.978 128 A HA -0.098 4.223 4.320 0.001 0.000 0.220 128 A C 1.570 179.199 177.584 0.076 0.000 1.170 128 A CA 2.482 54.568 52.037 0.081 0.000 0.636 128 A CB -1.356 17.692 19.000 0.080 0.000 0.810 128 A HN 0.903 nan 8.150 nan 0.000 0.448 129 T N -4.184 110.426 114.554 0.093 0.000 3.044 129 T HA 0.327 4.677 4.350 0.001 0.000 0.260 129 T C 0.609 175.393 174.700 0.139 0.000 1.019 129 T CA 0.509 62.680 62.100 0.117 0.000 0.921 129 T CB -0.106 68.853 68.868 0.153 0.000 1.053 129 T HN 0.212 nan 8.240 nan 0.000 0.533 130 S N 2.513 118.282 115.700 0.116 0.000 2.537 130 S HA 0.350 4.821 4.470 0.001 0.000 0.275 130 S C 0.373 175.017 174.600 0.073 0.000 1.272 130 S CA -0.519 57.773 58.200 0.153 0.000 1.050 130 S CB 0.657 63.974 63.200 0.196 0.000 0.961 130 S HN 0.530 nan 8.310 nan 0.000 0.496 131 D N 2.818 123.285 120.400 0.111 0.000 2.462 131 D HA 0.253 4.894 4.640 0.001 0.000 0.221 131 D C 0.376 176.853 176.300 0.296 0.000 1.173 131 D CA -0.339 53.675 54.000 0.023 0.000 0.831 131 D CB -0.121 40.666 40.800 -0.022 0.000 1.001 131 D HN 0.461 nan 8.370 nan 0.000 0.499 132 A N 0.688 123.700 122.820 0.320 0.000 2.425 132 A HA 0.472 4.792 4.320 0.001 0.000 0.249 132 A C 0.196 177.926 177.584 0.244 0.000 1.084 132 A CA -0.306 51.874 52.037 0.239 0.000 0.781 132 A CB 0.162 19.259 19.000 0.161 0.000 1.019 132 A HN 0.354 nan 8.150 nan 0.000 0.490 133 I N 3.510 124.154 120.570 0.123 0.000 2.337 133 I HA 0.141 4.311 4.170 0.001 0.000 0.285 133 I C 0.093 176.205 176.117 -0.008 0.000 1.041 133 I CA -0.663 60.641 61.300 0.006 0.000 1.199 133 I CB 0.634 38.629 38.000 -0.009 0.000 1.370 133 I HN 0.869 nan 8.210 nan 0.000 0.470 134 N N 5.615 124.301 118.700 -0.024 0.000 2.327 134 N HA 0.010 4.750 4.740 0.001 0.000 0.257 134 N C 0.896 176.402 175.510 -0.005 0.000 1.281 134 N CA -0.392 52.655 53.050 -0.004 0.000 0.942 134 N CB 0.398 38.886 38.487 0.002 0.000 1.199 134 N HN 0.608 nan 8.380 nan 0.000 0.532 135 Q N -1.387 118.418 119.800 0.008 0.000 2.167 135 Q HA -0.150 4.190 4.340 0.001 0.000 0.202 135 Q C 0.132 176.146 176.000 0.022 0.000 0.970 135 Q CA 1.428 57.242 55.803 0.017 0.000 0.855 135 Q CB -0.246 28.504 28.738 0.019 0.000 0.911 135 Q HN 0.560 nan 8.270 nan 0.000 0.438 136 D N 0.975 121.385 120.400 0.017 0.000 2.117 136 D HA -0.125 4.516 4.640 0.001 0.000 0.198 136 D C 1.911 178.242 176.300 0.053 0.000 0.982 136 D CA 1.246 55.263 54.000 0.029 0.000 0.828 136 D CB -0.208 40.602 40.800 0.018 0.000 0.967 136 D HN 0.293 nan 8.370 nan 0.000 0.464 137 M N -0.202 119.407 119.600 0.014 0.000 2.117 137 M HA -0.153 4.327 4.480 0.001 0.000 0.262 137 M C 1.866 178.136 176.300 -0.051 0.000 1.065 137 M CA 1.026 56.318 55.300 -0.014 0.000 1.114 137 M CB 0.067 32.574 32.600 -0.155 0.000 1.361 137 M HN -0.087 nan 8.290 nan 0.000 0.408 138 M N 0.266 119.852 119.600 -0.024 0.000 2.082 138 M HA -0.239 4.241 4.480 0.001 0.000 0.258 138 M C 2.125 178.443 176.300 0.029 0.000 1.069 138 M CA 1.818 57.133 55.300 0.025 0.000 1.102 138 M CB -1.409 31.237 32.600 0.076 0.000 1.336 138 M HN 0.385 nan 8.290 nan 0.000 0.404 139 L N -1.731 119.521 121.223 0.048 0.000 2.046 139 L HA -0.250 4.091 4.340 0.001 0.000 0.208 139 L C 2.592 179.522 176.870 0.099 0.000 1.077 139 L CA 1.179 56.044 54.840 0.042 0.000 0.747 139 L CB -0.868 41.222 42.059 0.052 0.000 0.896 139 L HN 0.194 nan 8.230 nan 0.000 0.432 140 Y N 0.719 121.023 120.300 0.008 0.000 2.200 140 Y HA -0.161 4.388 4.550 -0.003 0.000 0.290 140 Y C 2.335 178.318 175.900 0.138 0.000 1.137 140 Y CA 0.963 59.139 58.100 0.127 0.000 1.163 140 Y CB -0.306 38.295 38.460 0.236 0.000 0.988 140 Y HN 0.034 nan 8.280 nan 0.000 0.518 141 I N 0.045 120.531 120.570 -0.139 0.000 2.226 141 I HA -0.305 3.866 4.170 0.001 0.000 0.245 141 I C 2.475 178.435 176.117 -0.262 0.000 1.100 141 I CA 1.780 62.870 61.300 -0.350 0.000 1.374 141 I CB -0.473 37.239 38.000 -0.480 0.000 1.057 141 I HN 0.214 nan 8.210 nan 0.000 0.413 142 E N 1.154 121.074 120.200 -0.468 0.000 2.097 142 E HA -0.317 4.033 4.350 0.001 0.000 0.196 142 E C 2.354 178.751 176.600 -0.338 0.000 1.000 142 E CA 1.553 57.442 56.400 -0.851 0.000 0.804 142 E CB -0.028 29.171 29.700 -0.835 0.000 0.740 142 E HN 0.292 nan 8.360 nan 0.000 0.454 143 R N -0.036 120.409 120.500 -0.092 0.000 2.075 143 R HA -0.123 4.217 4.340 0.001 0.000 0.232 143 R C 2.267 178.621 176.300 0.091 0.000 1.126 143 R CA 1.374 57.494 56.100 0.034 0.000 0.963 143 R CB -0.076 30.356 30.300 0.221 0.000 0.858 143 R HN 0.229 nan 8.270 nan 0.000 0.435 144 I N 0.885 121.534 120.570 0.133 0.000 2.252 144 I HA -0.161 4.010 4.170 0.001 0.000 0.245 144 I C 2.467 178.649 176.117 0.108 0.000 1.102 144 I CA 1.367 62.771 61.300 0.173 0.000 1.385 144 I CB -1.496 36.608 38.000 0.174 0.000 1.064 144 I HN 0.253 nan 8.210 nan 0.000 0.414 145 A N 1.945 124.779 122.820 0.023 0.000 1.908 145 A HA -0.266 4.054 4.320 0.001 0.000 0.218 145 A C 2.340 179.947 177.584 0.038 0.000 1.181 145 A CA 2.349 54.405 52.037 0.031 0.000 0.627 145 A CB -0.613 18.391 19.000 0.007 0.000 0.818 145 A HN 0.597 nan 8.150 nan 0.000 0.445 146 K N -0.321 120.078 120.400 -0.002 0.000 2.057 146 K HA 0.009 4.329 4.320 0.001 0.000 0.206 146 K C 1.761 178.383 176.600 0.036 0.000 1.050 146 K CA 1.543 57.835 56.287 0.007 0.000 0.935 146 K CB -0.558 31.924 32.500 -0.031 0.000 0.715 146 K HN 0.377 nan 8.250 nan 0.000 0.439 147 I N 1.522 122.129 120.570 0.062 0.000 2.118 147 I HA -0.315 3.856 4.170 0.001 0.000 0.241 147 I C 2.503 178.698 176.117 0.130 0.000 1.070 147 I CA 1.614 62.976 61.300 0.104 0.000 1.327 147 I CB -0.296 37.821 38.000 0.195 0.000 1.034 147 I HN 0.176 nan 8.210 nan 0.000 0.405 148 I N 0.083 120.746 120.570 0.156 0.000 2.208 148 I HA -0.348 3.822 4.170 0.001 0.000 0.245 148 I C 2.426 178.606 176.117 0.106 0.000 1.097 148 I CA 1.559 62.956 61.300 0.161 0.000 1.363 148 I CB -0.400 37.682 38.000 0.137 0.000 1.051 148 I HN 0.325 nan 8.210 nan 0.000 0.413 149 Q N 0.396 120.243 119.800 0.078 0.000 2.436 149 Q HA -0.127 4.214 4.340 0.001 0.000 0.209 149 Q C 1.800 177.830 176.000 0.051 0.000 0.965 149 Q CA 0.786 56.624 55.803 0.058 0.000 0.910 149 Q CB 0.106 28.875 28.738 0.051 0.000 0.980 149 Q HN 0.476 nan 8.270 nan 0.000 0.491 150 K N -0.085 120.347 120.400 0.053 0.000 2.418 150 K HA 0.087 4.408 4.320 0.001 0.000 0.195 150 K C 0.367 176.996 176.600 0.048 0.000 1.035 150 K CA 0.152 56.464 56.287 0.042 0.000 1.003 150 K CB 0.296 32.814 32.500 0.031 0.000 0.793 150 K HN 0.172 nan 8.250 nan 0.000 0.494 151 L N 2.243 123.507 121.223 0.069 0.000 2.453 151 L HA 0.166 4.507 4.340 0.001 0.000 0.261 151 L C -2.062 174.849 176.870 0.068 0.000 1.179 151 L CA -2.186 52.698 54.840 0.074 0.000 0.813 151 L CB -0.331 41.798 42.059 0.118 0.000 1.110 151 L HN -0.174 nan 8.230 nan 0.000 0.466 152 P HA -0.012 nan 4.420 nan 0.000 0.267 152 P C -0.035 177.315 177.300 0.085 0.000 1.200 152 P CA -0.183 62.957 63.100 0.066 0.000 0.772 152 P CB 0.383 32.121 31.700 0.064 0.000 0.855 153 K N 2.942 123.388 120.400 0.077 0.000 2.439 153 K HA -0.057 4.263 4.320 0.001 0.000 0.197 153 K C 1.254 177.939 176.600 0.142 0.000 1.041 153 K CA 0.976 57.313 56.287 0.083 0.000 0.970 153 K CB -0.057 32.481 32.500 0.063 0.000 0.773 153 K HN 0.230 nan 8.250 nan 0.000 0.479 154 R N 1.089 121.676 120.500 0.146 0.000 2.307 154 R HA 0.100 4.440 4.340 0.001 0.000 0.199 154 R C -0.078 176.375 176.300 0.255 0.000 1.000 154 R CA 0.036 56.245 56.100 0.180 0.000 1.023 154 R CB 0.231 30.591 30.300 0.101 0.000 0.908 154 R HN -0.017 nan 8.270 nan 0.000 0.473 155 V N 1.779 121.840 119.914 0.245 0.000 2.461 155 V HA 0.089 4.209 4.120 0.001 0.000 0.275 155 V C 0.256 176.567 176.094 0.361 0.000 1.047 155 V CA -0.134 62.328 62.300 0.269 0.000 0.955 155 V CB 0.973 32.925 31.823 0.215 0.000 0.988 155 V HN 0.245 nan 8.190 nan 0.000 0.471 156 H N 4.561 123.706 119.070 0.126 0.000 2.616 156 H HA 0.587 5.144 4.556 0.003 0.000 0.353 156 H C -1.007 174.382 175.328 0.102 0.000 1.170 156 H CA -1.036 55.075 56.048 0.104 0.000 1.212 156 H CB 2.521 32.332 29.762 0.080 0.000 1.653 156 H HN 0.335 nan 8.280 nan 0.000 0.537 157 I N 2.164 122.821 120.570 0.146 0.000 2.466 157 I HA 0.103 4.274 4.170 0.001 0.000 0.289 157 I C -0.111 176.050 176.117 0.073 0.000 1.026 157 I CA -0.359 60.959 61.300 0.030 0.000 1.078 157 I CB 1.507 39.489 38.000 -0.031 0.000 1.249 157 I HN 0.570 nan 8.210 nan 0.000 0.429 158 N N 5.875 124.623 118.700 0.081 0.000 2.417 158 N HA 0.418 5.159 4.740 0.001 0.000 0.274 158 N C -1.366 174.225 175.510 0.135 0.000 0.987 158 N CA -0.339 52.780 53.050 0.115 0.000 0.912 158 N CB 2.089 40.640 38.487 0.107 0.000 1.177 158 N HN 0.262 nan 8.380 nan 0.000 0.490 159 V N 4.634 124.650 119.914 0.169 0.000 2.348 159 V HA 0.370 4.491 4.120 0.001 0.000 0.270 159 V C 0.307 176.534 176.094 0.222 0.000 1.037 159 V CA -0.470 61.955 62.300 0.208 0.000 0.872 159 V CB 0.569 32.526 31.823 0.224 0.000 1.002 159 V HN 0.562 nan 8.190 nan 0.000 0.464 160 R N 3.284 123.904 120.500 0.201 0.000 2.338 160 R HA 0.654 4.994 4.340 0.001 0.000 0.317 160 R C 0.289 176.601 176.300 0.019 0.000 0.968 160 R CA -0.375 55.772 56.100 0.079 0.000 0.849 160 R CB 2.076 32.355 30.300 -0.035 0.000 1.128 160 R HN 0.843 nan 8.270 nan 0.000 0.448 161 G N 2.466 111.192 108.800 -0.123 0.000 2.400 161 G HA2 0.700 4.660 3.960 0.001 0.000 0.333 161 G HA3 0.700 4.660 3.960 0.001 0.000 0.333 161 G C -1.015 173.671 174.900 -0.357 0.000 1.143 161 G CA -0.343 44.718 45.100 -0.065 0.000 0.914 161 G HN 0.392 nan 8.290 nan 0.000 0.480 162 F N -0.669 119.320 119.950 0.065 0.000 2.662 162 F HA 0.708 5.234 4.527 -0.001 0.000 0.312 162 F C 0.392 176.168 175.800 -0.040 0.000 1.113 162 F CA -0.804 57.210 58.000 0.024 0.000 0.951 162 F CB 2.713 41.727 39.000 0.022 0.000 1.344 162 F HN 0.691 nan 8.300 nan 0.000 0.462 163 T N -2.569 112.066 114.554 0.135 0.000 2.865 163 T HA 0.559 4.910 4.350 0.001 0.000 0.294 163 T C -0.996 173.670 174.700 -0.056 0.000 1.119 163 T CA -0.913 61.193 62.100 0.010 0.000 1.007 163 T CB 1.918 70.768 68.868 -0.029 0.000 1.225 163 T HN 0.580 nan 8.240 nan 0.000 0.515 164 D N 0.071 120.427 120.400 -0.073 0.000 2.398 164 D HA 0.181 4.821 4.640 0.001 0.000 0.264 164 D C 0.480 176.602 176.300 -0.297 0.000 1.263 164 D CA -0.285 53.645 54.000 -0.116 0.000 1.037 164 D CB 0.094 40.868 40.800 -0.043 0.000 1.101 164 D HN 0.678 nan 8.370 nan 0.000 0.551 165 D N -2.351 117.918 120.400 -0.219 0.000 2.424 165 D HA 0.027 4.668 4.640 0.001 0.000 0.220 165 D C -0.081 176.184 176.300 -0.058 0.000 1.150 165 D CA -0.390 53.451 54.000 -0.265 0.000 0.831 165 D CB -1.006 39.712 40.800 -0.137 0.000 0.981 165 D HN 0.386 nan 8.370 nan 0.000 0.500 166 T N -0.948 113.625 114.554 0.031 0.000 2.834 166 T HA 0.363 4.713 4.350 0.001 0.000 0.298 166 T C -2.436 172.398 174.700 0.222 0.000 0.966 166 T CA -1.490 60.677 62.100 0.112 0.000 1.141 166 T CB 0.895 69.817 68.868 0.090 0.000 0.905 166 T HN -0.163 nan 8.240 nan 0.000 0.535 167 P HA 0.128 nan 4.420 nan 0.000 0.265 167 P C -0.167 177.170 177.300 0.063 0.000 1.193 167 P CA -0.266 62.898 63.100 0.107 0.000 0.765 167 P CB 0.310 32.049 31.700 0.064 0.000 0.823 168 L N 3.649 124.861 121.223 -0.019 0.000 2.410 168 L HA 0.263 4.603 4.340 0.001 0.000 0.273 168 L C 0.110 176.986 176.870 0.009 0.000 1.144 168 L CA 0.075 54.902 54.840 -0.021 0.000 0.863 168 L CB 0.303 42.306 42.059 -0.093 0.000 1.140 168 L HN 0.142 nan 8.230 nan 0.000 0.463 169 V N 1.807 121.739 119.914 0.031 0.000 3.049 169 V HA 0.487 4.607 4.120 0.001 0.000 0.309 169 V C 0.314 176.427 176.094 0.031 0.000 1.148 169 V CA -0.742 61.574 62.300 0.026 0.000 0.990 169 V CB 1.585 33.424 31.823 0.026 0.000 1.039 169 V HN 0.707 nan 8.190 nan 0.000 0.430 170 K N -0.072 120.339 120.400 0.018 0.000 3.156 170 K HA -0.169 4.151 4.320 0.001 0.000 0.266 170 K C -0.023 176.587 176.600 0.016 0.000 0.966 170 K CA 1.638 57.934 56.287 0.014 0.000 0.719 170 K CB -2.110 30.402 32.500 0.020 0.000 1.333 170 K HN 1.229 nan 8.250 nan 0.000 0.468 171 T N -1.717 112.841 114.554 0.007 0.000 2.894 171 T HA 0.574 4.925 4.350 0.001 0.000 0.309 171 T C 1.185 175.831 174.700 -0.090 0.000 1.208 171 T CA -0.014 62.084 62.100 -0.002 0.000 1.016 171 T CB 1.195 70.135 68.868 0.119 0.000 1.192 171 T HN 0.659 nan 8.240 nan 0.000 0.491 172 R N 1.777 122.114 120.500 -0.272 0.000 2.193 172 R HA 0.129 4.469 4.340 0.001 0.000 0.213 172 R C -0.155 175.935 176.300 -0.351 0.000 1.055 172 R CA 0.568 56.453 56.100 -0.357 0.000 0.995 172 R CB -0.396 29.614 30.300 -0.484 0.000 0.893 172 R HN 0.433 nan 8.270 nan 0.000 0.459 173 F N 2.293 122.229 119.950 -0.024 0.000 2.456 173 F HA 0.219 4.746 4.527 0.001 0.000 0.358 173 F C 1.165 176.935 175.800 -0.050 0.000 1.095 173 F CA -0.473 57.507 58.000 -0.033 0.000 1.216 173 F CB 1.300 40.278 39.000 -0.037 0.000 1.125 173 F HN -0.174 nan 8.300 nan 0.000 0.549 174 K N 0.885 121.362 120.400 0.128 0.000 2.374 174 K HA 0.141 4.462 4.320 0.001 0.000 0.196 174 K C -0.107 176.505 176.600 0.020 0.000 1.023 174 K CA 0.089 56.404 56.287 0.047 0.000 1.103 174 K CB 0.351 32.870 32.500 0.031 0.000 0.848 174 K HN 0.633 nan 8.250 nan 0.000 0.528 175 S N -1.830 113.887 115.700 0.028 0.000 2.588 175 S HA 0.246 4.717 4.470 0.001 0.000 0.269 175 S C 0.129 174.668 174.600 -0.101 0.000 1.157 175 S CA -0.891 57.285 58.200 -0.040 0.000 0.824 175 S CB 0.942 64.195 63.200 0.090 0.000 1.126 175 S HN 0.151 nan 8.310 nan 0.000 0.464 176 H N -0.276 118.769 119.070 -0.041 0.000 2.423 176 H HA 0.054 4.611 4.556 0.000 0.000 0.297 176 H C 1.061 176.288 175.328 -0.169 0.000 1.075 176 H CA 2.324 58.287 56.048 -0.143 0.000 1.342 176 H CB -0.290 29.350 29.762 -0.203 0.000 1.395 176 H HN 0.662 nan 8.280 nan 0.000 0.530 177 Y N 1.031 121.367 120.300 0.060 0.000 2.165 177 Y HA -0.231 4.319 4.550 0.000 0.000 0.286 177 Y C 2.441 178.323 175.900 -0.031 0.000 1.155 177 Y CA 1.244 59.342 58.100 -0.003 0.000 1.164 177 Y CB 0.018 38.468 38.460 -0.017 0.000 0.978 177 Y HN 0.294 nan 8.280 nan 0.000 0.513 178 E N -0.232 120.047 120.200 0.131 0.000 2.051 178 E HA -0.239 4.112 4.350 0.001 0.000 0.192 178 E C 2.063 178.594 176.600 -0.115 0.000 0.991 178 E CA 1.286 57.742 56.400 0.094 0.000 0.799 178 E CB -0.339 29.484 29.700 0.206 0.000 0.748 178 E HN 0.285 nan 8.360 nan 0.000 0.449 179 L N 1.049 122.025 121.223 -0.413 0.000 2.046 179 L HA -0.135 4.206 4.340 0.001 0.000 0.208 179 L C 2.177 178.765 176.870 -0.469 0.000 1.077 179 L CA 2.137 56.417 54.840 -0.933 0.000 0.747 179 L CB -0.702 40.861 42.059 -0.826 0.000 0.896 179 L HN 0.031 nan 8.230 nan 0.000 0.432 180 A N -0.572 122.112 122.820 -0.226 0.000 1.930 180 A HA -0.040 4.281 4.320 0.001 0.000 0.217 180 A C 2.450 180.002 177.584 -0.053 0.000 1.175 180 A CA 1.693 53.652 52.037 -0.131 0.000 0.627 180 A CB -1.112 17.849 19.000 -0.065 0.000 0.815 180 A HN 0.587 nan 8.150 nan 0.000 0.443 181 A N 0.396 123.226 122.820 0.016 0.000 1.902 181 A HA -0.203 4.118 4.320 0.001 0.000 0.217 181 A C 1.887 179.503 177.584 0.053 0.000 1.181 181 A CA 1.985 54.108 52.037 0.144 0.000 0.623 181 A CB -0.733 18.387 19.000 0.199 0.000 0.818 181 A HN 0.571 nan 8.150 nan 0.000 0.443 182 N N -0.351 118.337 118.700 -0.019 0.000 2.120 182 N HA -0.130 4.611 4.740 0.001 0.000 0.188 182 N C 1.840 177.329 175.510 -0.034 0.000 1.024 182 N CA 1.566 54.625 53.050 0.016 0.000 0.852 182 N CB -0.304 38.234 38.487 0.085 0.000 1.003 182 N HN 0.512 nan 8.380 nan 0.000 0.424 183 R N 0.341 120.735 120.500 -0.176 0.000 2.080 183 R HA -0.060 4.280 4.340 0.001 0.000 0.236 183 R C 2.192 178.498 176.300 0.009 0.000 1.137 183 R CA 1.546 57.505 56.100 -0.235 0.000 0.943 183 R CB -0.484 29.463 30.300 -0.588 0.000 0.846 183 R HN 0.229 nan 8.270 nan 0.000 0.431 184 A N 0.396 123.242 122.820 0.044 0.000 1.873 184 A HA -0.213 4.107 4.320 0.001 0.000 0.215 184 A C 2.033 179.621 177.584 0.007 0.000 1.186 184 A CA 1.257 53.373 52.037 0.132 0.000 0.616 184 A CB -0.774 18.375 19.000 0.248 0.000 0.823 184 A HN 0.470 nan 8.150 nan 0.000 0.442 185 Y N 0.802 120.864 120.300 -0.396 0.000 2.128 185 Y HA -0.218 4.334 4.550 0.003 0.000 0.284 185 Y C 2.442 178.174 175.900 -0.280 0.000 1.154 185 Y CA 2.076 59.765 58.100 -0.685 0.000 1.149 185 Y CB -0.404 37.551 38.460 -0.841 0.000 0.976 185 Y HN 0.267 nan 8.280 nan 0.000 0.505 186 R N -0.790 119.550 120.500 -0.267 0.000 2.075 186 R HA -0.114 4.227 4.340 0.001 0.000 0.232 186 R C 2.230 178.422 176.300 -0.180 0.000 1.126 186 R CA 1.549 57.489 56.100 -0.267 0.000 0.963 186 R CB -0.631 29.637 30.300 -0.054 0.000 0.858 186 R HN 0.270 nan 8.270 nan 0.000 0.435 187 V N 1.465 121.342 119.914 -0.061 0.000 2.343 187 V HA -0.285 3.836 4.120 0.001 0.000 0.247 187 V C 2.403 178.447 176.094 -0.084 0.000 1.051 187 V CA 1.759 64.019 62.300 -0.067 0.000 1.036 187 V CB -0.421 31.421 31.823 0.033 0.000 0.654 187 V HN 0.363 nan 8.190 nan 0.000 0.451 188 M N -0.392 119.164 119.600 -0.072 0.000 2.108 188 M HA -0.251 4.229 4.480 0.001 0.000 0.261 188 M C 2.329 178.556 176.300 -0.121 0.000 1.066 188 M CA 1.950 57.221 55.300 -0.050 0.000 1.107 188 M CB -0.243 32.362 32.600 0.009 0.000 1.356 188 M HN 0.233 nan 8.290 nan 0.000 0.406 189 K N -0.581 119.655 120.400 -0.274 0.000 2.097 189 K HA -0.131 4.189 4.320 0.001 0.000 0.206 189 K C 1.767 178.270 176.600 -0.161 0.000 1.049 189 K CA 1.578 57.705 56.287 -0.266 0.000 0.933 189 K CB -0.337 31.910 32.500 -0.423 0.000 0.717 189 K HN 0.298 nan 8.250 nan 0.000 0.442 190 V N 2.030 121.862 119.914 -0.135 0.000 2.343 190 V HA -0.225 3.895 4.120 0.001 0.000 0.247 190 V C 2.268 178.388 176.094 0.043 0.000 1.051 190 V CA 1.470 63.727 62.300 -0.071 0.000 1.036 190 V CB -0.444 31.352 31.823 -0.045 0.000 0.654 190 V HN 0.266 nan 8.190 nan 0.000 0.451 191 L N -0.642 120.602 121.223 0.035 0.000 2.042 191 L HA -0.203 4.138 4.340 0.001 0.000 0.210 191 L C 2.348 179.265 176.870 0.079 0.000 1.076 191 L CA 1.717 56.613 54.840 0.094 0.000 0.749 191 L CB -0.480 41.611 42.059 0.053 0.000 0.893 191 L HN 0.274 nan 8.230 nan 0.000 0.432 192 I N -0.872 119.703 120.570 0.009 0.000 2.394 192 I HA -0.296 3.874 4.170 0.001 0.000 0.251 192 I C 2.647 178.741 176.117 -0.038 0.000 1.136 192 I CA 1.086 62.380 61.300 -0.010 0.000 1.425 192 I CB -0.233 37.750 38.000 -0.029 0.000 1.079 192 I HN 0.366 nan 8.210 nan 0.000 0.425 193 Q N 0.168 119.911 119.800 -0.096 0.000 2.124 193 Q HA -0.206 4.134 4.340 0.001 0.000 0.202 193 Q C 1.589 177.433 176.000 -0.261 0.000 0.977 193 Q CA 1.663 57.339 55.803 -0.212 0.000 0.850 193 Q CB 0.021 28.558 28.738 -0.334 0.000 0.901 193 Q HN 0.560 nan 8.270 nan 0.000 0.429 194 Y N -1.661 118.621 120.300 -0.030 0.000 2.490 194 Y HA 0.144 4.693 4.550 -0.001 0.000 0.281 194 Y C 1.340 177.235 175.900 -0.008 0.000 1.174 194 Y CA 0.410 58.499 58.100 -0.018 0.000 1.295 194 Y CB 0.938 39.388 38.460 -0.017 0.000 1.062 194 Y HN 0.301 nan 8.280 nan 0.000 0.522 195 G N -0.657 108.198 108.800 0.092 0.000 2.201 195 G HA2 -0.248 3.712 3.960 0.001 0.000 0.212 195 G HA3 -0.248 3.712 3.960 0.001 0.000 0.212 195 G C -0.074 174.857 174.900 0.053 0.000 0.994 195 G CA -0.131 45.006 45.100 0.061 0.000 0.644 195 G HN 0.032 nan 8.290 nan 0.000 0.508 196 V N 2.077 122.029 119.914 0.063 0.000 2.673 196 V HA 0.199 4.320 4.120 0.001 0.000 0.303 196 V C 1.033 177.141 176.094 0.023 0.000 1.046 196 V CA -0.344 61.983 62.300 0.045 0.000 1.126 196 V CB 1.271 33.125 31.823 0.051 0.000 0.934 196 V HN 0.450 nan 8.190 nan 0.000 0.487 197 N N 6.110 124.815 118.700 0.008 0.000 2.475 197 N HA 0.117 4.857 4.740 0.001 0.000 0.267 197 N C -1.624 173.882 175.510 -0.008 0.000 1.169 197 N CA -1.430 51.619 53.050 -0.002 0.000 0.947 197 N CB 1.810 40.289 38.487 -0.014 0.000 1.061 197 N HN 0.316 nan 8.380 nan 0.000 0.466 198 P HA -0.119 nan 4.420 nan 0.000 0.217 198 P C 0.889 178.195 177.300 0.010 0.000 1.148 198 P CA 1.097 64.211 63.100 0.023 0.000 0.828 198 P CB 0.267 31.989 31.700 0.037 0.000 0.783 199 N N -0.676 118.017 118.700 -0.010 0.000 2.364 199 N HA -0.155 4.585 4.740 0.001 0.000 0.183 199 N C 1.454 176.863 175.510 -0.168 0.000 1.022 199 N CA 1.068 54.105 53.050 -0.021 0.000 0.883 199 N CB -0.352 38.135 38.487 -0.000 0.000 0.965 199 N HN 0.192 nan 8.380 nan 0.000 0.438 200 Q N -0.881 118.765 119.800 -0.256 0.000 2.319 200 Q HA 0.249 4.589 4.340 0.001 0.000 0.202 200 Q C -0.443 175.434 176.000 -0.204 0.000 0.896 200 Q CA 0.014 55.501 55.803 -0.526 0.000 0.942 200 Q CB 0.653 29.193 28.738 -0.330 0.000 1.083 200 Q HN 0.332 nan 8.270 nan 0.000 0.510 201 L N 0.137 121.334 121.223 -0.043 0.000 2.333 201 L HA 0.533 4.873 4.340 0.001 0.000 0.269 201 L C -0.199 176.741 176.870 0.116 0.000 1.010 201 L CA -0.660 54.213 54.840 0.056 0.000 0.818 201 L CB 2.006 44.106 42.059 0.069 0.000 1.306 201 L HN -0.026 nan 8.230 nan 0.000 0.430 202 S N 0.612 116.398 115.700 0.144 0.000 2.625 202 S HA 0.753 5.224 4.470 0.001 0.000 0.271 202 S C -1.092 173.647 174.600 0.232 0.000 1.161 202 S CA -0.815 57.479 58.200 0.157 0.000 0.820 202 S CB 1.960 65.200 63.200 0.066 0.000 1.137 202 S HN 0.456 nan 8.310 nan 0.000 0.470 203 F N -0.779 119.215 119.950 0.072 0.000 2.577 203 F HA 0.945 5.471 4.527 -0.001 0.000 0.318 203 F C -0.789 175.030 175.800 0.032 0.000 1.065 203 F CA -0.738 57.305 58.000 0.073 0.000 0.929 203 F CB 1.766 40.834 39.000 0.114 0.000 1.237 203 F HN 0.618 nan 8.300 nan 0.000 0.468 204 S N 1.102 116.841 115.700 0.065 0.000 2.548 204 S HA 0.549 5.020 4.470 0.001 0.000 0.276 204 S C -1.322 173.281 174.600 0.005 0.000 1.129 204 S CA -0.833 57.305 58.200 -0.104 0.000 0.931 204 S CB 1.717 64.886 63.200 -0.052 0.000 1.068 204 S HN 0.868 nan 8.310 nan 0.000 0.480 205 S N 1.336 116.977 115.700 -0.099 0.000 2.442 205 S HA 0.536 5.006 4.470 0.001 0.000 0.297 205 S C -0.707 173.804 174.600 -0.148 0.000 1.131 205 S CA -0.385 57.801 58.200 -0.025 0.000 1.092 205 S CB 0.262 63.520 63.200 0.097 0.000 0.998 205 S HN 0.701 nan 8.310 nan 0.000 0.478 206 Y N 3.745 123.925 120.300 -0.199 0.000 2.467 206 Y HA 0.294 4.845 4.550 0.000 0.000 0.250 206 Y C 1.827 177.628 175.900 -0.165 0.000 1.155 206 Y CA 0.258 58.278 58.100 -0.134 0.000 1.249 206 Y CB 0.224 38.422 38.460 -0.437 0.000 1.146 206 Y HN 1.046 nan 8.280 nan 0.000 0.524 207 G N 1.152 109.834 108.800 -0.196 0.000 2.614 207 G HA2 -0.437 3.524 3.960 0.001 0.000 0.303 207 G HA3 -0.437 3.524 3.960 0.001 0.000 0.303 207 G C 1.267 176.032 174.900 -0.224 0.000 1.270 207 G CA 0.886 45.693 45.100 -0.489 0.000 0.988 207 G HN 0.581 nan 8.290 nan 0.000 0.551 208 S N 0.192 115.697 115.700 -0.324 0.000 2.593 208 S HA 0.360 4.831 4.470 0.001 0.000 0.217 208 S C 1.203 175.752 174.600 -0.084 0.000 0.966 208 S CA 1.264 59.314 58.200 -0.251 0.000 0.914 208 S CB -0.551 62.372 63.200 -0.461 0.000 0.776 208 S HN 1.920 nan 8.310 nan 0.000 0.523 209 T N 0.402 114.956 114.554 0.000 0.000 2.788 209 T HA 0.299 4.650 4.350 0.001 0.000 0.287 209 T C 0.253 175.071 174.700 0.197 0.000 1.007 209 T CA -0.523 61.641 62.100 0.107 0.000 1.005 209 T CB -0.023 68.950 68.868 0.175 0.000 1.012 209 T HN 0.335 nan 8.240 nan 0.000 0.530 210 N N 0.948 119.728 118.700 0.133 0.000 2.714 210 N HA -0.098 4.642 4.740 0.001 0.000 0.253 210 N C -2.439 173.036 175.510 -0.058 0.000 1.024 210 N CA 0.476 53.572 53.050 0.077 0.000 0.726 210 N CB -1.199 37.386 38.487 0.163 0.000 0.908 210 N HN 0.664 nan 8.380 nan 0.000 0.542 211 P HA 0.082 nan 4.420 nan 0.000 0.272 211 P C 1.459 178.670 177.300 -0.148 0.000 1.223 211 P CA -0.313 62.716 63.100 -0.118 0.000 0.784 211 P CB 0.549 32.206 31.700 -0.071 0.000 0.923 212 I N -1.202 119.260 120.570 -0.181 0.000 2.716 212 I HA 0.291 4.461 4.170 0.001 0.000 0.259 212 I C 0.699 176.761 176.117 -0.092 0.000 1.172 212 I CA 0.317 61.527 61.300 -0.150 0.000 1.478 212 I CB -0.078 37.817 38.000 -0.176 0.000 1.104 212 I HN 0.162 nan 8.210 nan 0.000 0.439 213 A N 1.835 124.609 122.820 -0.077 0.000 2.454 213 A HA 0.774 5.094 4.320 0.001 0.000 0.302 213 A C -2.758 174.800 177.584 -0.044 0.000 1.079 213 A CA -1.670 50.336 52.037 -0.052 0.000 0.731 213 A CB 0.708 19.682 19.000 -0.042 0.000 1.299 213 A HN -0.004 nan 8.150 nan 0.000 0.413 214 P HA 0.087 nan 4.420 nan 0.000 0.268 214 P C -0.705 176.579 177.300 -0.026 0.000 1.205 214 P CA 0.023 63.106 63.100 -0.028 0.000 0.771 214 P CB 0.241 31.929 31.700 -0.020 0.000 0.858 215 N N 1.836 120.520 118.700 -0.027 0.000 3.050 215 N HA 0.046 4.787 4.740 0.001 0.000 0.289 215 N C -0.008 175.493 175.510 -0.015 0.000 1.209 215 N CA -0.054 52.981 53.050 -0.025 0.000 1.154 215 N CB -0.338 38.128 38.487 -0.035 0.000 1.444 215 N HN 0.423 nan 8.380 nan 0.000 0.529 216 D N -1.300 119.094 120.400 -0.011 0.000 2.562 216 D HA 0.043 4.683 4.640 0.001 0.000 0.246 216 D C -0.299 175.999 176.300 -0.003 0.000 1.347 216 D CA -0.364 53.632 54.000 -0.006 0.000 0.800 216 D CB -0.131 40.664 40.800 -0.007 0.000 1.111 216 D HN 0.192 nan 8.370 nan 0.000 0.508 217 S N -1.363 114.336 115.700 -0.002 0.000 2.587 217 S HA 0.373 4.844 4.470 0.001 0.000 0.269 217 S C 0.469 175.072 174.600 0.005 0.000 1.154 217 S CA -0.876 57.325 58.200 0.001 0.000 0.824 217 S CB 0.516 63.716 63.200 -0.001 0.000 1.118 217 S HN -0.053 nan 8.310 nan 0.000 0.462 218 L N 0.747 121.976 121.223 0.009 0.000 2.046 218 L HA 0.021 4.362 4.340 0.001 0.000 0.208 218 L C 2.805 179.683 176.870 0.013 0.000 1.077 218 L CA 1.928 56.776 54.840 0.014 0.000 0.747 218 L CB -0.551 41.518 42.059 0.016 0.000 0.896 218 L HN 0.929 nan 8.230 nan 0.000 0.432 219 E N 0.239 120.445 120.200 0.009 0.000 2.077 219 E HA -0.205 4.146 4.350 0.001 0.000 0.193 219 E C 2.000 178.603 176.600 0.004 0.000 0.989 219 E CA 1.261 57.666 56.400 0.007 0.000 0.800 219 E CB 0.122 29.824 29.700 0.003 0.000 0.746 219 E HN 0.349 nan 8.360 nan 0.000 0.452 220 N N 0.122 118.821 118.700 -0.002 0.000 2.216 220 N HA -0.063 4.678 4.740 0.001 0.000 0.183 220 N C 1.638 177.142 175.510 -0.009 0.000 1.017 220 N CA 0.782 53.826 53.050 -0.010 0.000 0.861 220 N CB -0.109 38.369 38.487 -0.015 0.000 0.986 220 N HN 0.133 nan 8.380 nan 0.000 0.428 221 R N 0.403 120.901 120.500 -0.003 0.000 2.081 221 R HA -0.030 4.310 4.340 0.001 0.000 0.235 221 R C 2.212 178.520 176.300 0.014 0.000 1.131 221 R CA 0.957 57.056 56.100 -0.001 0.000 0.960 221 R CB -0.327 29.976 30.300 0.004 0.000 0.856 221 R HN 0.264 nan 8.270 nan 0.000 0.436 222 M N 1.215 120.830 119.600 0.024 0.000 2.106 222 M HA -0.242 4.239 4.480 0.001 0.000 0.259 222 M C 1.634 177.962 176.300 0.048 0.000 1.068 222 M CA 1.826 57.152 55.300 0.044 0.000 1.100 222 M CB 0.003 32.627 32.600 0.040 0.000 1.351 222 M HN -0.024 nan 8.290 nan 0.000 0.404 223 K N -0.187 120.227 120.400 0.022 0.000 2.211 223 K HA -0.091 4.229 4.320 0.001 0.000 0.203 223 K C 1.363 177.966 176.600 0.005 0.000 1.050 223 K CA 1.123 57.417 56.287 0.012 0.000 0.945 223 K CB -0.230 32.261 32.500 -0.015 0.000 0.732 223 K HN 0.425 nan 8.250 nan 0.000 0.451 224 N N 0.955 119.654 118.700 -0.002 0.000 2.457 224 N HA -0.055 4.685 4.740 0.001 0.000 0.180 224 N C -0.133 175.404 175.510 0.046 0.000 1.050 224 N CA 0.514 53.551 53.050 -0.022 0.000 0.906 224 N CB 0.001 38.464 38.487 -0.039 0.000 0.968 224 N HN 0.139 nan 8.380 nan 0.000 0.445 225 N N 2.470 121.226 118.700 0.093 0.000 2.555 225 N HA 0.056 4.797 4.740 0.001 0.000 0.244 225 N C 0.030 175.723 175.510 0.306 0.000 1.114 225 N CA 0.144 53.288 53.050 0.157 0.000 0.963 225 N CB 0.707 39.283 38.487 0.148 0.000 1.276 225 N HN 0.321 nan 8.380 nan 0.000 0.510 226 R N -0.417 120.291 120.500 0.346 0.000 2.716 226 R HA 0.465 4.805 4.340 0.001 0.000 0.271 226 R C -2.056 174.571 176.300 0.545 0.000 1.028 226 R CA -0.663 55.714 56.100 0.461 0.000 0.883 226 R CB 0.644 31.081 30.300 0.228 0.000 1.250 226 R HN -0.066 nan 8.270 nan 0.000 0.465 227 V N 1.297 121.564 119.914 0.589 0.000 2.495 227 V HA 0.440 4.561 4.120 0.001 0.000 0.298 227 V C -0.326 175.977 176.094 0.348 0.000 1.031 227 V CA -0.660 61.961 62.300 0.536 0.000 0.871 227 V CB 1.817 34.009 31.823 0.616 0.000 0.988 227 V HN 0.723 nan 8.190 nan 0.000 0.432 228 E N 4.082 124.501 120.200 0.364 0.000 2.227 228 E HA 0.549 4.899 4.350 0.001 0.000 0.268 228 E C -1.254 175.475 176.600 0.215 0.000 0.907 228 E CA -0.854 55.672 56.400 0.209 0.000 0.786 228 E CB 2.443 32.360 29.700 0.362 0.000 1.191 228 E HN 0.366 nan 8.360 nan 0.000 0.411 229 I N 2.911 123.486 120.570 0.009 0.000 2.321 229 I HA 0.285 4.455 4.170 0.001 0.000 0.291 229 I C -0.629 175.401 176.117 -0.145 0.000 0.998 229 I CA -0.363 60.896 61.300 -0.069 0.000 1.227 229 I CB 0.015 37.860 38.000 -0.258 0.000 1.368 229 I HN 0.424 nan 8.210 nan 0.000 0.466 230 F N 6.079 125.890 119.950 -0.231 0.000 2.443 230 F HA 0.492 5.020 4.527 0.001 0.000 0.335 230 F C 0.012 175.636 175.800 -0.292 0.000 1.104 230 F CA -0.551 57.352 58.000 -0.162 0.000 1.013 230 F CB 1.250 40.243 39.000 -0.012 0.000 1.136 230 F HN 0.163 nan 8.300 nan 0.000 0.470 231 F N 1.128 121.156 119.950 0.130 0.000 2.421 231 F HA 0.424 4.949 4.527 -0.005 0.000 0.337 231 F C 0.426 176.310 175.800 0.141 0.000 1.105 231 F CA -0.719 57.352 58.000 0.118 0.000 1.049 231 F CB 1.692 40.722 39.000 0.050 0.000 1.139 231 F HN 0.270 nan 8.300 nan 0.000 0.479 232 S N 2.282 118.164 115.700 0.303 0.000 2.474 232 S HA 0.610 5.080 4.470 0.001 0.000 0.321 232 S C -0.602 174.110 174.600 0.187 0.000 1.080 232 S CA -0.214 58.111 58.200 0.209 0.000 1.106 232 S CB 0.706 64.004 63.200 0.162 0.000 0.984 232 S HN 0.779 nan 8.310 nan 0.000 0.464 233 T N 3.159 117.796 114.554 0.139 0.000 2.982 233 T HA 0.412 4.762 4.350 0.001 0.000 0.321 233 T C -1.316 173.423 174.700 0.065 0.000 1.229 233 T CA -0.743 61.420 62.100 0.106 0.000 1.044 233 T CB 1.249 70.176 68.868 0.097 0.000 1.184 233 T HN 0.768 nan 8.240 nan 0.000 0.477 234 D N 2.601 123.031 120.400 0.051 0.000 2.377 234 D HA 0.474 5.114 4.640 0.001 0.000 0.245 234 D C 1.571 177.886 176.300 0.026 0.000 1.196 234 D CA 0.056 54.076 54.000 0.034 0.000 0.962 234 D CB 0.552 41.369 40.800 0.029 0.000 1.127 234 D HN 0.574 nan 8.370 nan 0.000 0.471 235 A N 0.963 123.795 122.820 0.019 0.000 1.940 235 A HA -0.239 4.082 4.320 0.001 0.000 0.219 235 A C 1.858 179.450 177.584 0.012 0.000 1.176 235 A CA 1.432 53.476 52.037 0.012 0.000 0.631 235 A CB -0.706 18.299 19.000 0.009 0.000 0.814 235 A HN 0.626 nan 8.150 nan 0.000 0.446 236 N N 0.357 119.067 118.700 0.016 0.000 2.171 236 N HA -0.097 4.644 4.740 0.001 0.000 0.184 236 N C 0.960 176.482 175.510 0.020 0.000 1.021 236 N CA 1.416 54.477 53.050 0.017 0.000 0.854 236 N CB -0.485 38.013 38.487 0.018 0.000 0.994 236 N HN 0.387 nan 8.380 nan 0.000 0.426 237 D N 1.148 121.563 120.400 0.025 0.000 2.219 237 D HA -0.075 4.565 4.640 0.001 0.000 0.205 237 D C 2.047 178.357 176.300 0.015 0.000 0.970 237 D CA 0.116 54.133 54.000 0.028 0.000 0.851 237 D CB -0.161 40.665 40.800 0.044 0.000 0.943 237 D HN 0.199 nan 8.370 nan 0.000 0.488 238 L N 0.725 121.953 121.223 0.008 0.000 2.042 238 L HA -0.218 4.123 4.340 0.001 0.000 0.210 238 L C 2.078 178.947 176.870 -0.002 0.000 1.076 238 L CA 1.220 56.050 54.840 -0.017 0.000 0.749 238 L CB -0.149 41.896 42.059 -0.023 0.000 0.893 238 L HN -0.067 nan 8.230 nan 0.000 0.432 239 S N 0.013 115.726 115.700 0.022 0.000 2.370 239 S HA -0.241 4.229 4.470 0.001 0.000 0.226 239 S C 1.831 176.460 174.600 0.049 0.000 1.033 239 S CA 1.757 59.989 58.200 0.055 0.000 1.011 239 S CB -0.351 62.873 63.200 0.039 0.000 0.852 239 S HN 0.469 nan 8.310 nan 0.000 0.457 240 K N 0.910 121.324 120.400 0.023 0.000 2.057 240 K HA 0.046 4.366 4.320 0.001 0.000 0.206 240 K C 2.054 178.654 176.600 0.001 0.000 1.050 240 K CA 1.208 57.502 56.287 0.011 0.000 0.935 240 K CB -0.407 32.101 32.500 0.013 0.000 0.715 240 K HN 0.350 nan 8.250 nan 0.000 0.439 241 I N 0.345 120.903 120.570 -0.019 0.000 2.226 241 I HA -0.313 3.858 4.170 0.001 0.000 0.245 241 I C 2.618 178.712 176.117 -0.038 0.000 1.100 241 I CA 1.374 62.624 61.300 -0.083 0.000 1.374 241 I CB -0.483 37.385 38.000 -0.221 0.000 1.057 241 I HN 0.327 nan 8.210 nan 0.000 0.413 242 H N 0.138 119.138 119.070 -0.117 0.000 2.319 242 H HA -0.214 4.343 4.556 0.001 0.000 0.299 242 H C 2.601 177.900 175.328 -0.050 0.000 1.092 242 H CA 1.643 57.636 56.048 -0.091 0.000 1.302 242 H CB 0.250 29.971 29.762 -0.069 0.000 1.373 242 H HN 0.246 nan 8.280 nan 0.000 0.497 243 S N 0.127 115.790 115.700 -0.063 0.000 2.353 243 S HA -0.157 4.313 4.470 0.001 0.000 0.222 243 S C 2.267 176.828 174.600 -0.065 0.000 1.035 243 S CA 1.605 59.734 58.200 -0.118 0.000 1.025 243 S CB -0.408 62.752 63.200 -0.068 0.000 0.902 243 S HN 0.442 nan 8.310 nan 0.000 0.440 244 I N 1.260 121.814 120.570 -0.027 0.000 2.163 244 I HA -0.197 3.974 4.170 0.001 0.000 0.243 244 I C 2.328 178.459 176.117 0.023 0.000 1.085 244 I CA 1.211 62.506 61.300 -0.008 0.000 1.347 244 I CB -0.420 37.582 38.000 0.003 0.000 1.044 244 I HN 0.323 nan 8.210 nan 0.000 0.408 245 L N 0.155 121.411 121.223 0.055 0.000 2.042 245 L HA -0.260 4.081 4.340 0.001 0.000 0.210 245 L C 2.209 179.190 176.870 0.184 0.000 1.076 245 L CA 1.343 56.290 54.840 0.180 0.000 0.749 245 L CB -0.710 41.426 42.059 0.129 0.000 0.893 245 L HN 0.274 nan 8.230 nan 0.000 0.432 246 D N -0.139 120.291 120.400 0.049 0.000 2.097 246 D HA -0.150 4.490 4.640 0.001 0.000 0.197 246 D C 1.985 178.279 176.300 -0.009 0.000 0.984 246 D CA 0.982 54.981 54.000 -0.000 0.000 0.826 246 D CB -0.282 40.434 40.800 -0.140 0.000 0.973 246 D HN 0.224 nan 8.370 nan 0.000 0.460 247 N N 0.633 119.310 118.700 -0.038 0.000 2.149 247 N HA -0.175 4.565 4.740 0.001 0.000 0.188 247 N C 1.710 177.169 175.510 -0.085 0.000 1.019 247 N CA 0.899 53.917 53.050 -0.054 0.000 0.857 247 N CB -0.168 38.287 38.487 -0.054 0.000 0.997 247 N HN 0.253 nan 8.380 nan 0.000 0.426 248 E N -0.303 119.823 120.200 -0.123 0.000 2.060 248 E HA 0.057 4.407 4.350 0.001 0.000 0.189 248 E C 0.991 177.343 176.600 -0.414 0.000 0.974 248 E CA 1.025 57.227 56.400 -0.331 0.000 0.808 248 E CB -0.148 29.239 29.700 -0.522 0.000 0.768 248 E HN 0.294 nan 8.360 nan 0.000 0.453 249 F N -0.527 119.427 119.950 0.007 0.000 2.731 249 F HA 0.389 4.924 4.527 0.014 0.000 0.298 249 F C 0.492 176.287 175.800 -0.008 0.000 1.106 249 F CA -0.223 57.782 58.000 0.008 0.000 1.329 249 F CB 0.315 39.329 39.000 0.024 0.000 1.100 249 F HN -0.106 nan 8.300 nan 0.000 0.592 250 N N 0.000 118.769 118.700 0.116 0.000 1.763 250 N HA 0.000 4.740 4.740 0.001 0.000 0.220 250 N CA 0.000 53.084 53.050 0.057 0.000 0.885 250 N CB 0.000 38.518 38.487 0.051 0.000 1.341 250 N HN 0.000 nan 8.380 nan 0.000 0.667